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 3onm_1_A DATA FIRST_RESID 99 DATA SEQUENCE GSLIIGASDD TADTLLPFLL NRVATLYPRL AIDVRVKRSP FIADMLSSGE DATA SEQUENCE VDLAITTAKV XSHPHVILRT SPTLWYCSVD YQFQPGEPVP LVVMDEPSLY DATA SEQUENCE REMAIEHLTQ AGVPWRIAYV ASSLSAIRAA VRAGLGVTAR PIEMMSPDLR DATA SEQUENCE VLGETEGLPG LPETRYVLCK DKQCDNELAL AIFSALQNSY Q 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 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 99 G C 0.000 174.857 174.900 -0.071 0.000 0.946 99 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 100 S N -0.728 114.933 115.700 -0.066 0.000 2.627 100 S HA 0.886 5.368 4.470 0.020 0.000 0.283 100 S C -1.148 173.420 174.600 -0.053 0.000 1.127 100 S CA -0.934 57.235 58.200 -0.051 0.000 0.863 100 S CB 2.364 65.546 63.200 -0.031 0.000 1.121 100 S HN 1.073 nan 8.310 nan 0.000 0.479 101 L N 1.573 122.773 121.223 -0.038 0.000 2.493 101 L HA 0.569 4.921 4.340 0.020 0.000 0.265 101 L C -2.000 174.866 176.870 -0.007 0.000 0.954 101 L CA -0.652 54.171 54.840 -0.027 0.000 0.844 101 L CB 1.754 43.792 42.059 -0.036 0.000 1.302 101 L HN 0.854 nan 8.230 nan 0.000 0.405 102 I N 5.068 125.640 120.570 0.003 0.000 2.418 102 I HA 0.432 4.614 4.170 0.020 0.000 0.287 102 I C -0.218 175.915 176.117 0.027 0.000 1.008 102 I CA -0.427 60.881 61.300 0.013 0.000 1.104 102 I CB 2.137 40.144 38.000 0.012 0.000 1.264 102 I HN 0.355 nan 8.210 nan 0.000 0.438 103 I N 5.107 125.697 120.570 0.033 0.000 2.336 103 I HA 0.407 4.589 4.170 0.020 0.000 0.292 103 I C 0.800 176.947 176.117 0.050 0.000 0.991 103 I CA -0.360 60.968 61.300 0.047 0.000 1.227 103 I CB 1.503 39.533 38.000 0.050 0.000 1.366 103 I HN 0.646 nan 8.210 nan 0.000 0.466 104 G N 4.538 113.375 108.800 0.062 0.000 2.377 104 G HA2 0.716 4.688 3.960 0.020 0.000 0.299 104 G HA3 0.716 4.688 3.960 0.020 0.000 0.299 104 G C -0.811 174.134 174.900 0.075 0.000 1.150 104 G CA -0.281 44.859 45.100 0.066 0.000 0.847 104 G HN 0.817 nan 8.290 nan 0.000 0.501 105 A N 1.275 124.139 122.820 0.073 0.000 2.594 105 A HA 0.772 5.104 4.320 0.020 0.000 0.296 105 A C -0.224 177.407 177.584 0.079 0.000 1.061 105 A CA -0.518 51.567 52.037 0.080 0.000 0.689 105 A CB 1.371 20.414 19.000 0.071 0.000 1.280 105 A HN 0.849 nan 8.150 nan 0.000 0.406 106 S N -0.239 115.515 115.700 0.090 0.000 2.745 106 S HA 0.417 4.899 4.470 0.020 0.000 0.292 106 S C 0.982 175.631 174.600 0.082 0.000 1.133 106 S CA 0.248 58.502 58.200 0.090 0.000 0.998 106 S CB 1.081 64.342 63.200 0.102 0.000 1.087 106 S HN 0.900 nan 8.310 nan 0.000 0.551 107 D N 1.088 121.532 120.400 0.073 0.000 2.219 107 D HA -0.176 4.476 4.640 0.020 0.000 0.205 107 D C 1.059 177.393 176.300 0.058 0.000 0.970 107 D CA 1.069 55.102 54.000 0.055 0.000 0.851 107 D CB -0.484 40.341 40.800 0.042 0.000 0.943 107 D HN 0.636 nan 8.370 nan 0.000 0.488 108 D N 0.524 120.975 120.400 0.084 0.000 2.378 108 D HA -0.132 4.520 4.640 0.020 0.000 0.222 108 D C 1.414 177.801 176.300 0.146 0.000 0.980 108 D CA 1.643 55.703 54.000 0.099 0.000 0.907 108 D CB -0.485 40.399 40.800 0.139 0.000 0.899 108 D HN 0.461 nan 8.370 nan 0.000 0.527 109 T N -4.532 110.097 114.554 0.125 0.000 2.958 109 T HA 0.509 4.871 4.350 0.020 0.000 0.256 109 T C 1.937 176.662 174.700 0.042 0.000 0.983 109 T CA 0.346 62.507 62.100 0.101 0.000 0.924 109 T CB 0.171 69.128 68.868 0.149 0.000 1.136 109 T HN 0.099 nan 8.240 nan 0.000 0.506 110 A N 3.168 126.015 122.820 0.045 0.000 1.940 110 A HA -0.102 4.230 4.320 0.020 0.000 0.219 110 A C 2.040 179.634 177.584 0.016 0.000 1.176 110 A CA 1.892 53.948 52.037 0.032 0.000 0.631 110 A CB -0.661 18.357 19.000 0.031 0.000 0.814 110 A HN 0.723 nan 8.150 nan 0.000 0.446 111 D N -1.453 118.950 120.400 0.005 0.000 2.354 111 D HA -0.031 4.621 4.640 0.020 0.000 0.209 111 D C 1.417 177.704 176.300 -0.022 0.000 1.015 111 D CA 1.506 55.502 54.000 -0.007 0.000 0.867 111 D CB -0.550 40.243 40.800 -0.012 0.000 0.933 111 D HN 0.494 nan 8.370 nan 0.000 0.520 112 T N -1.465 113.064 114.554 -0.041 0.000 3.478 112 T HA 0.167 4.529 4.350 0.020 0.000 0.223 112 T C 1.829 176.452 174.700 -0.128 0.000 0.958 112 T CA -0.241 61.800 62.100 -0.098 0.000 1.324 112 T CB -0.546 68.235 68.868 -0.145 0.000 1.262 112 T HN -0.008 nan 8.240 nan 0.000 0.379 113 L N 1.362 122.455 121.223 -0.216 0.000 2.313 113 L HA 0.276 4.628 4.340 0.020 0.000 0.214 113 L C 2.324 179.223 176.870 0.047 0.000 1.119 113 L CA 0.474 55.219 54.840 -0.159 0.000 0.809 113 L CB -0.640 41.210 42.059 -0.349 0.000 0.933 113 L HN 0.258 nan 8.230 nan 0.000 0.449 114 L N 0.916 122.159 121.223 0.035 0.000 1.994 114 L HA -0.078 4.274 4.340 0.020 0.000 0.208 114 L C -0.564 176.348 176.870 0.070 0.000 1.071 114 L CA 2.159 57.036 54.840 0.062 0.000 0.745 114 L CB -1.691 40.396 42.059 0.047 0.000 0.892 114 L HN 0.108 nan 8.230 nan 0.000 0.431 115 P HA -0.179 nan 4.420 nan 0.000 0.220 115 P C 1.682 179.029 177.300 0.078 0.000 1.148 115 P CA 1.353 64.486 63.100 0.054 0.000 0.803 115 P CB -0.270 31.456 31.700 0.042 0.000 0.782 116 F N 0.470 120.402 119.950 -0.030 0.000 2.084 116 F HA -0.160 4.378 4.527 0.018 0.000 0.296 116 F C 2.005 177.805 175.800 0.001 0.000 1.111 116 F CA 1.117 59.105 58.000 -0.021 0.000 1.224 116 F CB -1.018 37.956 39.000 -0.044 0.000 0.991 116 F HN -0.241 nan 8.300 nan 0.000 0.471 117 L N 0.794 122.074 121.223 0.096 0.000 2.013 117 L HA -0.227 4.125 4.340 0.020 0.000 0.212 117 L C 2.166 179.000 176.870 -0.060 0.000 1.073 117 L CA 1.926 56.768 54.840 0.003 0.000 0.753 117 L CB -1.046 41.076 42.059 0.105 0.000 0.890 117 L HN 0.298 nan 8.230 nan 0.000 0.432 118 L N -0.431 120.780 121.223 -0.020 0.000 2.042 118 L HA -0.251 4.101 4.340 0.020 0.000 0.210 118 L C 2.348 179.185 176.870 -0.055 0.000 1.076 118 L CA 1.389 56.217 54.840 -0.019 0.000 0.749 118 L CB -0.993 41.068 42.059 0.002 0.000 0.893 118 L HN 0.389 nan 8.230 nan 0.000 0.432 119 N N -0.092 118.547 118.700 -0.101 0.000 2.166 119 N HA -0.143 4.609 4.740 0.020 0.000 0.186 119 N C 1.950 177.356 175.510 -0.174 0.000 1.019 119 N CA 1.014 53.986 53.050 -0.130 0.000 0.856 119 N CB -0.268 38.130 38.487 -0.147 0.000 0.993 119 N HN 0.269 nan 8.380 nan 0.000 0.426 120 R N 0.658 120.998 120.500 -0.267 0.000 2.066 120 R HA 0.029 4.381 4.340 0.020 0.000 0.232 120 R C 2.264 178.500 176.300 -0.106 0.000 1.131 120 R CA 0.521 56.480 56.100 -0.235 0.000 0.955 120 R CB -1.098 29.024 30.300 -0.296 0.000 0.851 120 R HN 0.120 nan 8.270 nan 0.000 0.432 121 V N 1.522 121.406 119.914 -0.049 0.000 2.295 121 V HA -0.223 3.909 4.120 0.020 0.000 0.246 121 V C 2.571 178.696 176.094 0.052 0.000 1.049 121 V CA 1.888 64.216 62.300 0.046 0.000 1.024 121 V CB -0.957 30.911 31.823 0.074 0.000 0.648 121 V HN 0.333 nan 8.190 nan 0.000 0.447 122 A N -0.460 122.366 122.820 0.011 0.000 1.986 122 A HA -0.271 4.060 4.320 0.020 0.000 0.220 122 A C 2.363 179.932 177.584 -0.026 0.000 1.171 122 A CA 2.637 54.679 52.037 0.009 0.000 0.640 122 A CB -0.912 18.082 19.000 -0.010 0.000 0.811 122 A HN 0.534 nan 8.150 nan 0.000 0.451 123 T N 0.122 114.636 114.554 -0.066 0.000 2.812 123 T HA -0.009 4.353 4.350 0.020 0.000 0.264 123 T C 1.756 176.368 174.700 -0.146 0.000 1.042 123 T CA 1.408 63.450 62.100 -0.096 0.000 1.140 123 T CB -0.292 68.511 68.868 -0.108 0.000 0.870 123 T HN 0.407 nan 8.240 nan 0.000 0.445 124 L N -1.007 120.099 121.223 -0.196 0.000 2.156 124 L HA 0.056 4.408 4.340 0.020 0.000 0.208 124 L C 0.126 176.547 176.870 -0.749 0.000 1.095 124 L CA 1.002 55.574 54.840 -0.446 0.000 0.770 124 L CB -0.057 41.750 42.059 -0.419 0.000 0.914 124 L HN 0.278 nan 8.230 nan 0.000 0.439 125 Y N -1.140 119.149 120.300 -0.020 0.000 2.592 125 Y HA 0.262 4.822 4.550 0.018 0.000 0.354 125 Y C -1.739 174.152 175.900 -0.015 0.000 1.063 125 Y CA -2.316 55.776 58.100 -0.013 0.000 1.205 125 Y CB 0.199 38.654 38.460 -0.007 0.000 1.106 125 Y HN -0.107 nan 8.280 nan 0.000 0.649 126 P HA -0.126 nan 4.420 nan 0.000 0.222 126 P C 0.925 178.257 177.300 0.054 0.000 1.147 126 P CA 1.233 64.357 63.100 0.041 0.000 0.790 126 P CB 0.522 32.228 31.700 0.009 0.000 0.780 127 R N -0.860 119.688 120.500 0.080 0.000 2.427 127 R HA 0.229 4.581 4.340 0.020 0.000 0.262 127 R C 0.377 176.708 176.300 0.052 0.000 0.943 127 R CA -0.652 55.483 56.100 0.057 0.000 1.081 127 R CB -0.507 29.825 30.300 0.053 0.000 1.166 127 R HN 0.216 nan 8.270 nan 0.000 0.534 128 L N 1.355 122.620 121.223 0.070 0.000 2.265 128 L HA 0.446 4.798 4.340 0.020 0.000 0.288 128 L C -0.376 176.507 176.870 0.022 0.000 1.058 128 L CA -0.931 53.928 54.840 0.032 0.000 0.809 128 L CB 1.152 43.231 42.059 0.034 0.000 1.179 128 L HN 0.069 nan 8.230 nan 0.000 0.429 129 A N 6.818 129.641 122.820 0.005 0.000 2.328 129 A HA 0.651 4.983 4.320 0.020 0.000 0.284 129 A C -0.494 177.090 177.584 0.000 0.000 1.160 129 A CA -0.490 51.550 52.037 0.005 0.000 0.818 129 A CB 0.064 19.064 19.000 0.001 0.000 1.087 129 A HN 0.620 nan 8.150 nan 0.000 0.504 130 I N 2.570 123.144 120.570 0.006 0.000 2.389 130 I HA 0.264 4.446 4.170 0.020 0.000 0.288 130 I C -0.928 175.193 176.117 0.008 0.000 0.999 130 I CA -0.678 60.626 61.300 0.007 0.000 1.129 130 I CB 1.421 39.431 38.000 0.015 0.000 1.288 130 I HN 0.512 nan 8.210 nan 0.000 0.444 131 D N 5.350 125.753 120.400 0.006 0.000 2.256 131 D HA 0.429 5.081 4.640 0.020 0.000 0.250 131 D C -0.238 176.070 176.300 0.014 0.000 1.093 131 D CA 0.003 54.008 54.000 0.008 0.000 0.882 131 D CB 2.231 43.034 40.800 0.005 0.000 1.185 131 D HN 0.109 nan 8.370 nan 0.000 0.437 132 V N 3.596 123.518 119.914 0.014 0.000 2.540 132 V HA 0.460 4.592 4.120 0.020 0.000 0.302 132 V C -0.127 175.977 176.094 0.017 0.000 1.035 132 V CA -0.883 61.429 62.300 0.020 0.000 0.873 132 V CB 1.821 33.657 31.823 0.022 0.000 0.992 132 V HN 0.346 nan 8.190 nan 0.000 0.428 133 R N 3.381 123.895 120.500 0.023 0.000 2.393 133 R HA 0.669 5.021 4.340 0.020 0.000 0.315 133 R C -1.261 175.055 176.300 0.026 0.000 0.952 133 R CA -0.587 55.525 56.100 0.019 0.000 0.842 133 R CB 1.899 32.212 30.300 0.022 0.000 1.163 133 R HN 0.456 nan 8.270 nan 0.000 0.450 134 V N 3.427 123.351 119.914 0.016 0.000 2.448 134 V HA 0.535 4.667 4.120 0.020 0.000 0.295 134 V C 0.057 176.158 176.094 0.012 0.000 1.025 134 V CA -0.612 61.702 62.300 0.024 0.000 0.859 134 V CB 1.765 33.602 31.823 0.023 0.000 0.988 134 V HN 0.613 nan 8.190 nan 0.000 0.431 135 K N 2.692 123.114 120.400 0.036 0.000 2.597 135 K HA 0.488 4.820 4.320 0.020 0.000 0.282 135 K C -0.845 175.828 176.600 0.122 0.000 0.975 135 K CA -1.109 55.197 56.287 0.031 0.000 0.867 135 K CB 2.647 35.146 32.500 -0.002 0.000 1.465 135 K HN 0.561 nan 8.250 nan 0.000 0.417 136 R N 0.845 121.461 120.500 0.194 0.000 2.585 136 R HA -0.059 4.293 4.340 0.020 0.000 0.275 136 R C 1.457 177.912 176.300 0.257 0.000 1.018 136 R CA 0.690 56.944 56.100 0.257 0.000 1.072 136 R CB 0.425 30.925 30.300 0.334 0.000 0.953 136 R HN 0.861 nan 8.270 nan 0.000 0.419 137 S N 4.019 119.800 115.700 0.135 0.000 2.389 137 S HA -0.134 4.348 4.470 0.020 0.000 0.231 137 S C -0.636 173.978 174.600 0.023 0.000 1.052 137 S CA 1.243 59.488 58.200 0.075 0.000 1.053 137 S CB -0.923 62.300 63.200 0.039 0.000 0.886 137 S HN 0.568 nan 8.310 nan 0.000 0.456 138 P HA -0.108 nan 4.420 nan 0.000 0.216 138 P C 1.066 178.239 177.300 -0.212 0.000 1.150 138 P CA 1.178 64.156 63.100 -0.202 0.000 0.843 138 P CB -0.361 31.110 31.700 -0.383 0.000 0.787 139 F N 0.461 120.413 119.950 0.002 0.000 2.128 139 F HA -0.063 4.477 4.527 0.020 0.000 0.295 139 F C 2.550 178.357 175.800 0.011 0.000 1.100 139 F CA 1.020 59.024 58.000 0.006 0.000 1.260 139 F CB -1.488 37.517 39.000 0.009 0.000 1.009 139 F HN -0.170 nan 8.300 nan 0.000 0.476 140 I N -1.220 119.473 120.570 0.205 0.000 2.286 140 I HA -0.129 4.053 4.170 0.020 0.000 0.248 140 I C 2.424 178.592 176.117 0.085 0.000 1.115 140 I CA 1.453 62.830 61.300 0.128 0.000 1.392 140 I CB -1.108 36.959 38.000 0.111 0.000 1.065 140 I HN 0.006 nan 8.210 nan 0.000 0.418 141 A N 1.624 124.474 122.820 0.051 0.000 1.883 141 A HA -0.325 4.007 4.320 0.020 0.000 0.217 141 A C 2.285 179.883 177.584 0.023 0.000 1.186 141 A CA 2.325 54.373 52.037 0.017 0.000 0.624 141 A CB -1.127 17.850 19.000 -0.038 0.000 0.822 141 A HN 0.707 nan 8.150 nan 0.000 0.444 142 D N -0.647 119.765 120.400 0.020 0.000 2.178 142 D HA -0.153 4.499 4.640 0.020 0.000 0.201 142 D C 1.902 178.236 176.300 0.057 0.000 0.980 142 D CA 1.448 55.465 54.000 0.029 0.000 0.842 142 D CB -0.186 40.628 40.800 0.024 0.000 0.948 142 D HN 0.511 nan 8.370 nan 0.000 0.472 143 M N -0.223 119.423 119.600 0.077 0.000 2.319 143 M HA -0.089 4.403 4.480 0.020 0.000 0.265 143 M C 2.226 178.564 176.300 0.063 0.000 1.068 143 M CA 0.456 55.799 55.300 0.072 0.000 1.118 143 M CB 0.038 32.685 32.600 0.080 0.000 1.395 143 M HN 0.073 nan 8.290 nan 0.000 0.435 144 L N -0.618 120.649 121.223 0.074 0.000 2.095 144 L HA -0.021 4.330 4.340 0.020 0.000 0.204 144 L C 2.515 179.435 176.870 0.083 0.000 1.080 144 L CA 1.534 56.423 54.840 0.082 0.000 0.759 144 L CB -0.582 41.547 42.059 0.118 0.000 0.914 144 L HN 0.129 nan 8.230 nan 0.000 0.439 145 S N -1.267 114.487 115.700 0.090 0.000 2.419 145 S HA -0.140 4.342 4.470 0.020 0.000 0.233 145 S C 1.943 176.571 174.600 0.047 0.000 1.016 145 S CA 1.471 59.719 58.200 0.079 0.000 0.974 145 S CB -0.309 62.926 63.200 0.058 0.000 0.786 145 S HN 0.739 nan 8.310 nan 0.000 0.492 146 S N -1.244 114.481 115.700 0.041 0.000 2.523 146 S HA 0.463 4.945 4.470 0.020 0.000 0.217 146 S C 1.439 176.053 174.600 0.023 0.000 0.996 146 S CA 0.673 58.891 58.200 0.030 0.000 0.921 146 S CB 0.250 63.469 63.200 0.032 0.000 0.829 146 S HN 1.102 nan 8.310 nan 0.000 0.495 147 G N 1.427 110.241 108.800 0.025 0.000 2.157 147 G HA2 -0.318 3.654 3.960 0.020 0.000 0.248 147 G HA3 -0.318 3.654 3.960 0.020 0.000 0.248 147 G C 0.497 175.408 174.900 0.018 0.000 0.979 147 G CA 0.471 45.581 45.100 0.016 0.000 0.650 147 G HN 0.529 nan 8.290 nan 0.000 0.529 148 E N -0.381 119.835 120.200 0.026 0.000 2.110 148 E HA 0.145 4.507 4.350 0.020 0.000 0.193 148 E C 1.543 178.159 176.600 0.026 0.000 0.988 148 E CA 1.409 57.824 56.400 0.026 0.000 0.804 148 E CB 0.047 29.767 29.700 0.034 0.000 0.745 148 E HN 1.092 nan 8.360 nan 0.000 0.458 149 V N -2.455 117.479 119.914 0.033 0.000 2.960 149 V HA 0.273 4.405 4.120 0.020 0.000 0.315 149 V C 0.162 176.273 176.094 0.029 0.000 1.087 149 V CA -0.781 61.539 62.300 0.034 0.000 0.982 149 V CB 2.009 33.860 31.823 0.047 0.000 1.039 149 V HN -0.104 nan 8.190 nan 0.000 0.437 150 D N 1.518 121.933 120.400 0.025 0.000 2.277 150 D HA 0.272 4.924 4.640 0.020 0.000 0.209 150 D C 0.251 176.572 176.300 0.034 0.000 0.970 150 D CA 1.169 55.179 54.000 0.018 0.000 0.874 150 D CB 0.745 41.549 40.800 0.007 0.000 0.982 150 D HN 0.446 nan 8.370 nan 0.000 0.504 151 L N -0.136 121.121 121.223 0.057 0.000 2.424 151 L HA 0.640 4.992 4.340 0.020 0.000 0.258 151 L C -1.102 175.825 176.870 0.096 0.000 0.995 151 L CA -0.940 53.955 54.840 0.092 0.000 0.821 151 L CB 2.589 44.715 42.059 0.110 0.000 1.383 151 L HN -0.227 nan 8.230 nan 0.000 0.410 152 A N 2.413 125.304 122.820 0.119 0.000 2.422 152 A HA 0.739 5.071 4.320 0.020 0.000 0.302 152 A C -1.360 176.301 177.584 0.128 0.000 1.041 152 A CA -0.414 51.691 52.037 0.114 0.000 0.708 152 A CB 1.724 20.790 19.000 0.111 0.000 1.257 152 A HN 0.709 nan 8.150 nan 0.000 0.414 153 I N 2.345 122.986 120.570 0.118 0.000 2.339 153 I HA 0.666 4.848 4.170 0.020 0.000 0.290 153 I C -0.270 175.926 176.117 0.131 0.000 0.994 153 I CA 0.204 61.582 61.300 0.131 0.000 1.191 153 I CB 1.394 39.471 38.000 0.128 0.000 1.343 153 I HN 0.695 nan 8.210 nan 0.000 0.458 154 T N 2.848 117.480 114.554 0.130 0.000 2.804 154 T HA 0.426 4.788 4.350 0.020 0.000 0.290 154 T C 0.484 175.232 174.700 0.079 0.000 1.099 154 T CA 0.075 62.237 62.100 0.104 0.000 1.011 154 T CB 1.688 70.594 68.868 0.063 0.000 1.291 154 T HN 0.662 nan 8.240 nan 0.000 0.523 155 T N -0.578 113.984 114.554 0.013 0.000 3.084 155 T HA 0.627 4.989 4.350 0.020 0.000 0.270 155 T C 0.710 175.318 174.700 -0.154 0.000 1.008 155 T CA 0.083 62.119 62.100 -0.106 0.000 0.900 155 T CB 0.074 68.870 68.868 -0.121 0.000 1.084 155 T HN 0.737 nan 8.240 nan 0.000 0.538 156 A N 1.824 124.576 122.820 -0.113 0.000 2.313 156 A HA 0.516 4.848 4.320 0.020 0.000 0.261 156 A C 0.154 177.646 177.584 -0.152 0.000 1.090 156 A CA -0.710 51.241 52.037 -0.144 0.000 0.807 156 A CB 0.266 19.200 19.000 -0.111 0.000 1.055 156 A HN 0.452 nan 8.150 nan 0.000 0.492 157 K N 1.043 121.346 120.400 -0.161 0.000 2.167 157 K HA 0.352 4.684 4.320 0.020 0.000 0.275 157 K C -0.633 175.868 176.600 -0.166 0.000 1.103 157 K CA -0.106 56.083 56.287 -0.163 0.000 0.963 157 K CB 0.097 32.514 32.500 -0.139 0.000 1.243 157 K HN 0.373 nan 8.250 nan 0.000 0.407 161 H N 0.713 119.811 119.070 0.047 0.000 2.977 161 H HA 0.487 5.053 4.556 0.017 0.000 0.350 161 H C -2.878 172.557 175.328 0.177 0.000 1.238 161 H CA -1.815 54.278 56.048 0.075 0.000 1.124 161 H CB 2.461 32.257 29.762 0.056 0.000 1.866 161 H HN 0.140 nan 8.280 nan 0.000 0.550 162 P HA 0.096 nan 4.420 nan 0.000 0.276 162 P C -1.309 176.226 177.300 0.392 0.000 1.243 162 P CA 0.306 63.485 63.100 0.132 0.000 0.768 162 P CB 0.666 32.215 31.700 -0.252 0.000 0.856 163 H N 0.585 119.900 119.070 0.408 0.000 2.974 163 H HA 0.479 5.047 4.556 0.020 0.000 0.366 163 H C -1.750 173.672 175.328 0.156 0.000 1.155 163 H CA -1.059 55.197 56.048 0.346 0.000 1.186 163 H CB 0.907 30.779 29.762 0.183 0.000 1.799 163 H HN 0.047 nan 8.280 nan 0.000 0.541 164 V N 4.043 123.926 119.914 -0.052 0.000 2.513 164 V HA 0.277 4.408 4.120 0.020 0.000 0.299 164 V C 0.708 176.745 176.094 -0.095 0.000 1.035 164 V CA -0.807 61.347 62.300 -0.244 0.000 0.889 164 V CB 1.595 33.142 31.823 -0.458 0.000 0.988 164 V HN 0.632 nan 8.190 nan 0.000 0.440 165 I N 5.336 125.825 120.570 -0.135 0.000 2.322 165 I HA 0.159 4.341 4.170 0.020 0.000 0.292 165 I C 1.001 176.836 176.117 -0.470 0.000 1.060 165 I CA 0.060 61.265 61.300 -0.158 0.000 1.309 165 I CB 0.885 38.823 38.000 -0.103 0.000 1.415 165 I HN 0.601 nan 8.210 nan 0.000 0.492 166 L N 5.756 126.775 121.223 -0.341 0.000 2.209 166 L HA 0.177 4.529 4.340 0.020 0.000 0.207 166 L C 1.061 177.665 176.870 -0.443 0.000 1.094 166 L CA 0.659 55.218 54.840 -0.469 0.000 0.790 166 L CB -0.196 41.806 42.059 -0.095 0.000 0.932 166 L HN 0.606 nan 8.230 nan 0.000 0.447 167 R N -1.138 119.247 120.500 -0.193 0.000 2.664 167 R HA 0.302 4.654 4.340 0.020 0.000 0.260 167 R C -1.663 174.675 176.300 0.065 0.000 1.062 167 R CA -0.422 55.632 56.100 -0.076 0.000 0.902 167 R CB 1.592 31.816 30.300 -0.127 0.000 1.258 167 R HN -0.237 nan 8.270 nan 0.000 0.465 168 T N 1.817 116.390 114.554 0.032 0.000 2.807 168 T HA 0.545 4.907 4.350 0.020 0.000 0.279 168 T C -0.992 173.731 174.700 0.038 0.000 0.993 168 T CA -0.527 61.585 62.100 0.020 0.000 0.970 168 T CB 1.638 70.501 68.868 -0.008 0.000 0.950 168 T HN 0.444 nan 8.240 nan 0.000 0.441 169 S N 3.527 119.247 115.700 0.032 0.000 2.536 169 S HA 0.624 5.106 4.470 0.020 0.000 0.287 169 S C -2.674 171.916 174.600 -0.017 0.000 1.101 169 S CA -1.351 56.876 58.200 0.044 0.000 0.950 169 S CB 1.779 65.075 63.200 0.161 0.000 1.056 169 S HN 0.409 nan 8.310 nan 0.000 0.481 170 P HA 0.182 nan 4.420 nan 0.000 0.267 170 P C -0.781 176.462 177.300 -0.095 0.000 1.200 170 P CA -0.045 63.014 63.100 -0.068 0.000 0.772 170 P CB 0.242 31.903 31.700 -0.065 0.000 0.855 171 T N 3.064 117.525 114.554 -0.155 0.000 2.797 171 T HA 0.655 5.017 4.350 0.020 0.000 0.279 171 T C -0.086 174.400 174.700 -0.356 0.000 0.991 171 T CA -0.418 61.551 62.100 -0.217 0.000 0.979 171 T CB 0.378 69.125 68.868 -0.202 0.000 0.943 171 T HN 0.141 nan 8.240 nan 0.000 0.444 172 L N 1.030 121.962 121.223 -0.484 0.000 2.327 172 L HA 0.641 4.993 4.340 0.020 0.000 0.258 172 L C -1.138 175.247 176.870 -0.809 0.000 1.024 172 L CA -1.228 53.232 54.840 -0.633 0.000 0.825 172 L CB 1.986 43.639 42.059 -0.677 0.000 1.386 172 L HN 0.645 nan 8.230 nan 0.000 0.417 173 W N 0.327 121.364 121.300 -0.439 0.000 2.316 173 W HA 0.520 5.193 4.660 0.021 0.000 0.311 173 W C -0.851 175.430 176.519 -0.396 0.000 1.217 173 W CA -0.018 57.131 57.345 -0.326 0.000 1.199 173 W CB 0.560 29.884 29.460 -0.226 0.000 1.202 173 W HN 0.172 nan 8.180 nan 0.000 0.528 174 Y N 2.689 123.068 120.300 0.131 0.000 2.485 174 Y HA 0.571 5.133 4.550 0.020 0.000 0.345 174 Y C 0.594 176.486 175.900 -0.014 0.000 0.998 174 Y CA -1.348 56.768 58.100 0.027 0.000 1.059 174 Y CB 1.417 39.862 38.460 -0.024 0.000 1.234 174 Y HN 0.573 nan 8.280 nan 0.000 0.461 175 C N -1.015 118.362 119.300 0.129 0.000 3.318 175 C HA 0.882 5.354 4.460 0.020 0.000 0.329 175 C C 0.080 175.090 174.990 0.033 0.000 1.449 175 C CA -0.938 58.063 59.018 -0.027 0.000 1.397 175 C CB 1.040 28.729 27.740 -0.085 0.000 1.810 175 C HN 0.971 nan 8.230 nan 0.000 0.449 176 S N 0.222 115.936 115.700 0.022 0.000 2.608 176 S HA 0.269 4.751 4.470 0.020 0.000 0.261 176 S C 0.856 175.521 174.600 0.109 0.000 1.314 176 S CA 0.251 58.490 58.200 0.065 0.000 0.992 176 S CB 0.968 64.216 63.200 0.079 0.000 0.935 176 S HN 1.820 nan 8.310 nan 0.000 0.564 177 V N 0.851 120.810 119.914 0.075 0.000 2.568 177 V HA -0.132 4.000 4.120 0.020 0.000 0.253 177 V C 0.859 177.005 176.094 0.088 0.000 1.072 177 V CA 2.486 64.829 62.300 0.072 0.000 1.084 177 V CB -0.997 30.853 31.823 0.045 0.000 0.676 177 V HN 1.042 nan 8.190 nan 0.000 0.469 178 D N -2.512 117.951 120.400 0.105 0.000 2.720 178 D HA 0.078 4.730 4.640 0.020 0.000 0.285 178 D C -0.085 176.296 176.300 0.136 0.000 1.359 178 D CA -0.645 53.413 54.000 0.097 0.000 0.818 178 D CB -0.645 40.191 40.800 0.061 0.000 1.108 178 D HN 0.413 nan 8.370 nan 0.000 0.474 179 Y N 1.821 122.154 120.300 0.054 0.000 2.425 179 Y HA 0.355 4.917 4.550 0.020 0.000 0.331 179 Y C 0.724 176.679 175.900 0.093 0.000 1.157 179 Y CA 0.031 58.175 58.100 0.073 0.000 1.372 179 Y CB 0.672 39.188 38.460 0.093 0.000 1.253 179 Y HN 0.203 nan 8.280 nan 0.000 0.536 180 Q N 7.656 127.110 119.800 -0.577 0.000 2.835 180 Q HA 0.229 4.581 4.340 0.020 0.000 0.235 180 Q C -0.872 174.816 176.000 -0.519 0.000 1.313 180 Q CA -0.471 55.086 55.803 -0.410 0.000 1.053 180 Q CB -0.790 27.763 28.738 -0.308 0.000 1.443 180 Q HN 0.681 nan 8.270 nan 0.000 0.576 181 F N 1.464 121.210 119.950 -0.340 0.000 2.529 181 F HA 0.290 4.829 4.527 0.020 0.000 0.365 181 F C 0.587 176.330 175.800 -0.095 0.000 1.102 181 F CA 0.531 58.460 58.000 -0.119 0.000 1.271 181 F CB 0.953 40.012 39.000 0.099 0.000 1.120 181 F HN 0.495 nan 8.300 nan 0.000 0.579 182 Q N 7.684 126.896 119.800 -0.979 0.000 2.337 182 Q HA 0.210 4.562 4.340 0.020 0.000 0.264 182 Q C -1.914 173.552 176.000 -0.890 0.000 1.007 182 Q CA -1.768 53.622 55.803 -0.689 0.000 0.727 182 Q CB 1.920 30.429 28.738 -0.382 0.000 1.256 182 Q HN 0.451 nan 8.270 nan 0.000 0.467 183 P HA -0.200 nan 4.420 nan 0.000 0.216 183 P C 1.124 178.299 177.300 -0.209 0.000 1.157 183 P CA 1.352 64.254 63.100 -0.330 0.000 0.880 183 P CB 0.180 31.817 31.700 -0.106 0.000 0.791 184 G N -1.743 106.950 108.800 -0.179 0.000 2.843 184 G HA2 0.162 4.134 3.960 0.020 0.000 0.205 184 G HA3 0.162 4.134 3.960 0.020 0.000 0.205 184 G C 0.506 175.335 174.900 -0.120 0.000 1.160 184 G CA 0.702 45.730 45.100 -0.120 0.000 0.819 184 G HN 0.543 nan 8.290 nan 0.000 0.516 185 E N 0.143 120.249 120.200 -0.158 0.000 2.410 185 E HA 0.728 5.090 4.350 0.020 0.000 0.269 185 E C -3.151 173.399 176.600 -0.084 0.000 0.937 185 E CA -1.935 54.393 56.400 -0.119 0.000 0.793 185 E CB 1.259 30.879 29.700 -0.133 0.000 1.314 185 E HN 0.096 nan 8.360 nan 0.000 0.447 186 P HA 0.400 nan 4.420 nan 0.000 0.290 186 P C -0.227 177.122 177.300 0.082 0.000 1.276 186 P CA -0.487 62.623 63.100 0.016 0.000 0.808 186 P CB 1.147 32.838 31.700 -0.015 0.000 0.966 187 V N 6.109 126.111 119.914 0.147 0.000 2.506 187 V HA -0.022 4.110 4.120 0.020 0.000 0.296 187 V C -1.864 174.371 176.094 0.235 0.000 1.004 187 V CA -0.325 62.101 62.300 0.210 0.000 1.150 187 V CB -0.560 31.352 31.823 0.149 0.000 0.911 187 V HN 0.569 nan 8.190 nan 0.000 0.476 188 P HA 0.381 nan 4.420 nan 0.000 0.286 188 P C -0.582 176.842 177.300 0.207 0.000 1.321 188 P CA -0.271 62.961 63.100 0.220 0.000 0.790 188 P CB 0.578 32.410 31.700 0.220 0.000 0.897 189 L N 3.706 125.070 121.223 0.235 0.000 2.312 189 L HA 0.415 4.767 4.340 0.020 0.000 0.281 189 L C 0.059 177.048 176.870 0.199 0.000 1.070 189 L CA -0.915 54.055 54.840 0.217 0.000 0.805 189 L CB 1.353 43.547 42.059 0.224 0.000 1.174 189 L HN 0.076 nan 8.230 nan 0.000 0.434 190 V N 4.523 124.542 119.914 0.175 0.000 2.328 190 V HA 0.505 4.637 4.120 0.020 0.000 0.278 190 V C -0.079 176.113 176.094 0.164 0.000 1.021 190 V CA -0.514 61.906 62.300 0.200 0.000 0.838 190 V CB 1.451 33.359 31.823 0.143 0.000 0.999 190 V HN 0.546 nan 8.190 nan 0.000 0.447 191 V N 2.227 122.232 119.914 0.153 0.000 3.114 191 V HA 0.652 4.784 4.120 0.020 0.000 0.308 191 V C -0.255 175.889 176.094 0.082 0.000 1.168 191 V CA -1.094 61.268 62.300 0.104 0.000 1.015 191 V CB 2.045 33.916 31.823 0.081 0.000 1.050 191 V HN 0.661 nan 8.190 nan 0.000 0.433 192 M N 2.450 122.091 119.600 0.068 0.000 2.157 192 M HA 0.299 4.791 4.480 0.020 0.000 0.304 192 M C 0.037 176.357 176.300 0.032 0.000 1.171 192 M CA -0.050 55.279 55.300 0.048 0.000 1.157 192 M CB 0.325 32.959 32.600 0.058 0.000 1.403 192 M HN 1.035 nan 8.290 nan 0.000 0.473 193 D N 0.357 120.770 120.400 0.021 0.000 2.339 193 D HA 0.085 4.737 4.640 0.020 0.000 0.245 193 D C -0.694 175.617 176.300 0.018 0.000 1.115 193 D CA -0.255 53.755 54.000 0.016 0.000 0.917 193 D CB 0.178 40.984 40.800 0.009 0.000 1.192 193 D HN 0.435 nan 8.370 nan 0.000 0.428 194 E N 0.845 121.053 120.200 0.013 0.000 2.452 194 E HA 0.119 4.481 4.350 0.020 0.000 0.261 194 E C -1.734 174.865 176.600 -0.002 0.000 0.987 194 E CA -0.794 55.607 56.400 0.003 0.000 0.926 194 E CB 0.130 29.832 29.700 0.004 0.000 0.934 194 E HN 0.457 nan 8.360 nan 0.000 0.452 195 P HA 0.208 nan 4.420 nan 0.000 0.290 195 P C -1.261 176.027 177.300 -0.019 0.000 1.283 195 P CA -0.680 62.403 63.100 -0.029 0.000 0.869 195 P CB 1.769 33.437 31.700 -0.055 0.000 1.100 196 S N 1.521 117.205 115.700 -0.026 0.000 2.616 196 S HA 0.131 4.613 4.470 0.020 0.000 0.276 196 S C 0.482 175.051 174.600 -0.053 0.000 1.159 196 S CA -0.730 57.464 58.200 -0.010 0.000 1.000 196 S CB 0.423 63.640 63.200 0.029 0.000 1.117 196 S HN 0.471 nan 8.310 nan 0.000 0.464 197 L N 5.058 126.215 121.223 -0.110 0.000 2.042 197 L HA -0.012 4.340 4.340 0.020 0.000 0.210 197 L C 1.368 178.052 176.870 -0.310 0.000 1.076 197 L CA 1.858 56.552 54.840 -0.243 0.000 0.749 197 L CB -0.288 41.553 42.059 -0.363 0.000 0.893 197 L HN 0.898 nan 8.230 nan 0.000 0.432 198 Y N -0.468 119.785 120.300 -0.079 0.000 2.373 198 Y HA -0.132 4.430 4.550 0.021 0.000 0.293 198 Y C 2.782 178.625 175.900 -0.096 0.000 1.129 198 Y CA 1.380 59.419 58.100 -0.102 0.000 1.226 198 Y CB -0.303 38.101 38.460 -0.094 0.000 1.000 198 Y HN 0.182 nan 8.280 nan 0.000 0.549 199 R N 0.539 121.065 120.500 0.043 0.000 2.066 199 R HA -0.194 4.158 4.340 0.020 0.000 0.232 199 R C 2.100 178.352 176.300 -0.079 0.000 1.131 199 R CA 1.792 57.885 56.100 -0.011 0.000 0.955 199 R CB -0.147 30.149 30.300 -0.006 0.000 0.851 199 R HN 0.242 nan 8.270 nan 0.000 0.432 200 E N 0.693 120.841 120.200 -0.087 0.000 2.077 200 E HA -0.229 4.133 4.350 0.020 0.000 0.193 200 E C 2.033 178.583 176.600 -0.084 0.000 0.989 200 E CA 1.744 58.083 56.400 -0.102 0.000 0.800 200 E CB -0.199 29.444 29.700 -0.095 0.000 0.746 200 E HN 0.360 nan 8.360 nan 0.000 0.452 201 M N -0.223 119.329 119.600 -0.080 0.000 2.080 201 M HA -0.196 4.296 4.480 0.020 0.000 0.260 201 M C 2.151 178.500 176.300 0.082 0.000 1.068 201 M CA 2.100 57.398 55.300 -0.004 0.000 1.109 201 M CB -0.219 32.307 32.600 -0.123 0.000 1.342 201 M HN 0.221 nan 8.290 nan 0.000 0.405 202 A N 0.918 123.732 122.820 -0.011 0.000 1.883 202 A HA -0.169 4.163 4.320 0.020 0.000 0.217 202 A C 1.984 179.625 177.584 0.095 0.000 1.186 202 A CA 2.015 54.102 52.037 0.083 0.000 0.624 202 A CB -1.052 18.014 19.000 0.108 0.000 0.822 202 A HN 0.656 nan 8.150 nan 0.000 0.444 203 I N -0.657 119.818 120.570 -0.158 0.000 2.202 203 I HA -0.243 3.939 4.170 0.020 0.000 0.242 203 I C 2.491 178.494 176.117 -0.189 0.000 1.091 203 I CA 1.566 62.606 61.300 -0.432 0.000 1.368 203 I CB -0.630 36.963 38.000 -0.679 0.000 1.058 203 I HN 0.420 nan 8.210 nan 0.000 0.410 204 E N 0.287 120.427 120.200 -0.100 0.000 2.070 204 E HA -0.281 4.081 4.350 0.020 0.000 0.197 204 E C 2.133 178.640 176.600 -0.155 0.000 1.004 204 E CA 1.867 58.195 56.400 -0.121 0.000 0.805 204 E CB -0.268 29.326 29.700 -0.176 0.000 0.744 204 E HN 0.593 nan 8.360 nan 0.000 0.451 205 H N 0.129 119.219 119.070 0.033 0.000 2.389 205 H HA -0.045 4.522 4.556 0.019 0.000 0.299 205 H C 2.093 177.504 175.328 0.138 0.000 1.081 205 H CA 1.073 57.182 56.048 0.101 0.000 1.345 205 H CB -0.129 29.719 29.762 0.143 0.000 1.393 205 H HN 0.064 nan 8.280 nan 0.000 0.520 206 L N -0.344 121.016 121.223 0.227 0.000 2.046 206 L HA -0.196 4.156 4.340 0.020 0.000 0.208 206 L C 2.332 179.314 176.870 0.188 0.000 1.077 206 L CA 1.622 56.573 54.840 0.186 0.000 0.747 206 L CB -0.628 41.536 42.059 0.175 0.000 0.896 206 L HN 0.322 nan 8.230 nan 0.000 0.432 207 T N -1.204 113.450 114.554 0.167 0.000 2.643 207 T HA -0.291 4.071 4.350 0.020 0.000 0.264 207 T C 1.849 176.600 174.700 0.085 0.000 1.045 207 T CA 1.444 63.642 62.100 0.165 0.000 1.155 207 T CB -0.267 68.687 68.868 0.143 0.000 0.863 207 T HN 0.290 nan 8.240 nan 0.000 0.420 208 Q N 0.505 120.321 119.800 0.027 0.000 2.082 208 Q HA -0.192 4.160 4.340 0.020 0.000 0.211 208 Q C 2.267 178.292 176.000 0.041 0.000 1.002 208 Q CA 1.874 57.677 55.803 -0.000 0.000 0.868 208 Q CB -0.305 28.386 28.738 -0.079 0.000 0.931 208 Q HN 0.580 nan 8.270 nan 0.000 0.414 209 A N -1.166 121.700 122.820 0.076 0.000 2.238 209 A HA 0.274 4.606 4.320 0.020 0.000 0.208 209 A C 1.429 179.057 177.584 0.074 0.000 1.177 209 A CA 0.884 52.970 52.037 0.082 0.000 0.804 209 A CB -0.259 18.806 19.000 0.108 0.000 0.823 209 A HN 0.619 nan 8.150 nan 0.000 0.482 210 G N -1.523 107.326 108.800 0.082 0.000 2.162 210 G HA2 -0.215 3.757 3.960 0.020 0.000 0.260 210 G HA3 -0.215 3.757 3.960 0.020 0.000 0.260 210 G C 0.205 175.155 174.900 0.083 0.000 0.976 210 G CA 0.256 45.400 45.100 0.074 0.000 0.655 210 G HN 0.764 nan 8.290 nan 0.000 0.533 211 V N 3.167 123.147 119.914 0.110 0.000 2.461 211 V HA 0.437 4.569 4.120 0.020 0.000 0.275 211 V C -1.020 175.179 176.094 0.175 0.000 1.047 211 V CA -1.161 61.203 62.300 0.108 0.000 0.955 211 V CB 1.353 33.222 31.823 0.077 0.000 0.988 211 V HN 0.245 nan 8.190 nan 0.000 0.471 212 P HA 0.259 nan 4.420 nan 0.000 0.274 212 P C -0.845 176.542 177.300 0.145 0.000 1.237 212 P CA -0.261 62.864 63.100 0.042 0.000 0.793 212 P CB 0.822 32.495 31.700 -0.046 0.000 0.977 213 W N 0.696 122.011 121.300 0.025 0.000 3.074 213 W HA 0.609 5.282 4.660 0.021 0.000 0.332 213 W C -1.288 175.259 176.519 0.047 0.000 1.253 213 W CA -0.963 56.407 57.345 0.041 0.000 1.180 213 W CB 1.113 30.609 29.460 0.061 0.000 1.445 213 W HN 0.509 nan 8.180 nan 0.000 0.573 214 R N 0.878 121.581 120.500 0.339 0.000 2.817 214 R HA 0.688 5.040 4.340 0.020 0.000 0.268 214 R C -1.170 175.385 176.300 0.426 0.000 1.027 214 R CA -1.014 55.224 56.100 0.230 0.000 0.928 214 R CB 1.742 32.086 30.300 0.072 0.000 1.228 214 R HN 0.258 nan 8.270 nan 0.000 0.469 215 I N 2.436 123.211 120.570 0.343 0.000 2.269 215 I HA 0.175 4.357 4.170 0.020 0.000 0.293 215 I C 1.072 177.313 176.117 0.207 0.000 1.106 215 I CA -0.211 61.260 61.300 0.285 0.000 1.248 215 I CB 0.278 38.428 38.000 0.248 0.000 1.444 215 I HN 0.981 nan 8.210 nan 0.000 0.497 216 A N 6.297 129.248 122.820 0.219 0.000 2.016 216 A HA -0.054 4.278 4.320 0.020 0.000 0.217 216 A C 0.482 178.229 177.584 0.272 0.000 1.162 216 A CA 0.932 53.096 52.037 0.211 0.000 0.662 216 A CB 0.103 19.224 19.000 0.201 0.000 0.812 216 A HN 0.601 nan 8.150 nan 0.000 0.450 217 Y N -1.380 118.973 120.300 0.088 0.000 2.333 217 Y HA 0.437 4.999 4.550 0.020 0.000 0.319 217 Y C -1.330 174.608 175.900 0.064 0.000 1.200 217 Y CA -0.977 57.164 58.100 0.068 0.000 1.084 217 Y CB 1.204 39.698 38.460 0.056 0.000 1.268 217 Y HN -0.076 nan 8.280 nan 0.000 0.422 218 V N 5.277 124.990 119.914 -0.335 0.000 2.532 218 V HA 0.971 5.103 4.120 0.020 0.000 0.295 218 V C -0.087 175.749 176.094 -0.429 0.000 1.041 218 V CA 0.036 62.190 62.300 -0.243 0.000 0.926 218 V CB 1.189 32.936 31.823 -0.127 0.000 0.992 218 V HN 0.914 nan 8.190 nan 0.000 0.457 219 A N 2.767 125.495 122.820 -0.154 0.000 2.594 219 A HA 0.714 5.046 4.320 0.020 0.000 0.291 219 A C 0.110 177.691 177.584 -0.006 0.000 1.105 219 A CA -0.393 51.595 52.037 -0.081 0.000 0.694 219 A CB 1.788 20.831 19.000 0.072 0.000 1.291 219 A HN 0.650 nan 8.150 nan 0.000 0.410 220 S N 0.428 116.134 115.700 0.009 0.000 2.582 220 S HA 0.384 4.866 4.470 0.020 0.000 0.234 220 S C 0.301 174.924 174.600 0.039 0.000 0.961 220 S CA 0.474 58.689 58.200 0.025 0.000 0.953 220 S CB -0.475 62.737 63.200 0.020 0.000 0.800 220 S HN 1.438 nan 8.310 nan 0.000 0.471 221 S N -0.131 115.595 115.700 0.043 0.000 2.570 221 S HA 0.519 5.001 4.470 0.020 0.000 0.270 221 S C 0.203 174.826 174.600 0.038 0.000 1.149 221 S CA -0.802 57.422 58.200 0.041 0.000 0.837 221 S CB 0.883 64.102 63.200 0.032 0.000 1.124 221 S HN -0.014 nan 8.310 nan 0.000 0.465 222 L N 2.204 123.444 121.223 0.027 0.000 2.042 222 L HA 0.027 4.379 4.340 0.020 0.000 0.210 222 L C 2.445 179.314 176.870 -0.001 0.000 1.076 222 L CA 2.364 57.208 54.840 0.006 0.000 0.749 222 L CB -1.143 40.912 42.059 -0.005 0.000 0.893 222 L HN 0.869 nan 8.230 nan 0.000 0.432 223 S N -0.381 115.322 115.700 0.006 0.000 2.368 223 S HA -0.178 4.304 4.470 0.020 0.000 0.225 223 S C 2.091 176.701 174.600 0.017 0.000 1.030 223 S CA 1.153 59.354 58.200 0.002 0.000 0.999 223 S CB -0.621 62.582 63.200 0.005 0.000 0.844 223 S HN 0.657 nan 8.310 nan 0.000 0.459 224 A N 1.718 124.564 122.820 0.044 0.000 1.933 224 A HA -0.052 4.280 4.320 0.020 0.000 0.218 224 A C 1.984 179.633 177.584 0.108 0.000 1.175 224 A CA 1.050 53.140 52.037 0.089 0.000 0.628 224 A CB -0.588 18.481 19.000 0.116 0.000 0.814 224 A HN 0.366 nan 8.150 nan 0.000 0.444 225 I N -0.188 120.431 120.570 0.082 0.000 2.076 225 I HA -0.236 3.945 4.170 0.020 0.000 0.237 225 I C 2.533 178.650 176.117 -0.000 0.000 1.059 225 I CA 1.576 62.915 61.300 0.065 0.000 1.317 225 I CB -1.450 36.570 38.000 0.034 0.000 1.037 225 I HN 0.363 nan 8.210 nan 0.000 0.398 226 R N 0.278 120.755 120.500 -0.038 0.000 2.134 226 R HA -0.250 4.102 4.340 0.020 0.000 0.248 226 R C 2.265 178.522 176.300 -0.071 0.000 1.143 226 R CA 2.135 58.186 56.100 -0.082 0.000 0.957 226 R CB -0.438 29.810 30.300 -0.088 0.000 0.867 226 R HN 0.462 nan 8.270 nan 0.000 0.441 227 A N 0.593 123.387 122.820 -0.044 0.000 1.877 227 A HA -0.138 4.194 4.320 0.020 0.000 0.216 227 A C 2.353 179.886 177.584 -0.086 0.000 1.186 227 A CA 1.813 53.820 52.037 -0.049 0.000 0.620 227 A CB -0.755 18.232 19.000 -0.021 0.000 0.822 227 A HN 0.477 nan 8.150 nan 0.000 0.443 228 A N -0.454 122.297 122.820 -0.114 0.000 1.873 228 A HA -0.079 4.253 4.320 0.020 0.000 0.218 228 A C 2.263 179.738 177.584 -0.180 0.000 1.193 228 A CA 2.129 54.016 52.037 -0.250 0.000 0.629 228 A CB -1.171 17.598 19.000 -0.385 0.000 0.826 228 A HN 0.471 nan 8.150 nan 0.000 0.447 229 V N -0.004 119.837 119.914 -0.120 0.000 2.255 229 V HA -0.314 3.818 4.120 0.020 0.000 0.247 229 V C 2.606 178.642 176.094 -0.098 0.000 1.051 229 V CA 2.359 64.592 62.300 -0.113 0.000 1.018 229 V CB -0.934 30.839 31.823 -0.083 0.000 0.641 229 V HN 0.534 nan 8.190 nan 0.000 0.445 230 R N 0.285 120.735 120.500 -0.085 0.000 2.117 230 R HA -0.137 4.215 4.340 0.020 0.000 0.243 230 R C 1.998 178.275 176.300 -0.038 0.000 1.143 230 R CA 1.581 57.645 56.100 -0.059 0.000 0.968 230 R CB -0.482 29.782 30.300 -0.060 0.000 0.863 230 R HN 0.544 nan 8.270 nan 0.000 0.444 231 A N -0.160 122.627 122.820 -0.056 0.000 2.337 231 A HA 0.290 4.622 4.320 0.020 0.000 0.227 231 A C 1.090 178.660 177.584 -0.023 0.000 1.259 231 A CA 0.518 52.530 52.037 -0.041 0.000 0.870 231 A CB 0.102 19.063 19.000 -0.065 0.000 0.927 231 A HN 0.431 nan 8.150 nan 0.000 0.497 232 G N -1.358 107.431 108.800 -0.018 0.000 2.160 232 G HA2 -0.208 3.764 3.960 0.020 0.000 0.244 232 G HA3 -0.208 3.764 3.960 0.020 0.000 0.244 232 G C 0.385 175.323 174.900 0.064 0.000 1.022 232 G CA 0.421 45.564 45.100 0.071 0.000 0.741 232 G HN 0.384 nan 8.290 nan 0.000 0.508 233 L N -0.131 121.042 121.223 -0.083 0.000 2.558 233 L HA 0.552 4.904 4.340 0.020 0.000 0.225 233 L C 1.787 178.630 176.870 -0.045 0.000 1.128 233 L CA 1.954 56.747 54.840 -0.077 0.000 0.868 233 L CB -0.129 41.758 42.059 -0.288 0.000 1.006 233 L HN 1.146 nan 8.230 nan 0.000 0.454 234 G N -1.972 106.687 108.800 -0.234 0.000 2.356 234 G HA2 0.222 4.194 3.960 0.020 0.000 0.266 234 G HA3 0.222 4.194 3.960 0.020 0.000 0.266 234 G C -1.699 172.979 174.900 -0.370 0.000 1.312 234 G CA -0.463 44.446 45.100 -0.317 0.000 0.922 234 G HN -0.281 nan 8.290 nan 0.000 0.480 235 V N 0.153 119.997 119.914 -0.117 0.000 2.581 235 V HA 0.830 4.962 4.120 0.020 0.000 0.303 235 V C 0.325 176.517 176.094 0.162 0.000 1.041 235 V CA -0.060 62.246 62.300 0.010 0.000 0.907 235 V CB 1.582 33.452 31.823 0.078 0.000 0.994 235 V HN 1.048 nan 8.190 nan 0.000 0.442 236 T N 2.379 117.065 114.554 0.219 0.000 2.883 236 T HA 0.749 5.111 4.350 0.020 0.000 0.296 236 T C -0.877 173.933 174.700 0.184 0.000 1.117 236 T CA -0.167 62.064 62.100 0.219 0.000 1.006 236 T CB 1.702 70.640 68.868 0.118 0.000 1.191 236 T HN 0.984 nan 8.240 nan 0.000 0.508 237 A N 3.593 126.389 122.820 -0.040 0.000 2.258 237 A HA 0.855 5.187 4.320 0.020 0.000 0.316 237 A C -0.176 177.259 177.584 -0.248 0.000 1.279 237 A CA -0.555 51.248 52.037 -0.390 0.000 0.876 237 A CB 0.392 18.931 19.000 -0.767 0.000 1.170 237 A HN 0.595 nan 8.150 nan 0.000 0.520 238 R N 1.503 121.874 120.500 -0.215 0.000 2.781 238 R HA 0.536 4.888 4.340 0.020 0.000 0.269 238 R C -3.264 172.955 176.300 -0.134 0.000 1.025 238 R CA -2.069 53.856 56.100 -0.293 0.000 0.914 238 R CB 1.253 31.474 30.300 -0.132 0.000 1.236 238 R HN 0.365 nan 8.270 nan 0.000 0.465 239 P HA 0.210 nan 4.420 nan 0.000 0.272 239 P C 1.031 178.391 177.300 0.101 0.000 1.223 239 P CA -0.176 62.909 63.100 -0.026 0.000 0.784 239 P CB 0.579 32.303 31.700 0.039 0.000 0.923 240 I N 1.057 121.678 120.570 0.084 0.000 2.381 240 I HA -0.333 3.849 4.170 0.020 0.000 0.255 240 I C 1.384 177.567 176.117 0.109 0.000 1.140 240 I CA 1.750 63.123 61.300 0.122 0.000 1.404 240 I CB 0.029 38.063 38.000 0.056 0.000 1.075 240 I HN 0.398 nan 8.210 nan 0.000 0.433 241 E N -0.196 120.053 120.200 0.083 0.000 2.338 241 E HA -0.242 4.120 4.350 0.020 0.000 0.197 241 E C 1.846 178.430 176.600 -0.026 0.000 1.007 241 E CA 0.913 57.326 56.400 0.022 0.000 0.849 241 E CB -0.237 29.467 29.700 0.006 0.000 0.774 241 E HN 0.549 nan 8.360 nan 0.000 0.506 242 M N -0.259 119.312 119.600 -0.048 0.000 2.492 242 M HA 0.050 4.542 4.480 0.020 0.000 0.262 242 M C 0.684 176.805 176.300 -0.298 0.000 1.090 242 M CA 0.158 55.341 55.300 -0.195 0.000 1.110 242 M CB 0.155 32.575 32.600 -0.300 0.000 1.407 242 M HN 0.062 nan 8.290 nan 0.000 0.470 243 M N 1.044 120.547 119.600 -0.162 0.000 2.246 243 M HA 0.061 4.553 4.480 0.020 0.000 0.327 243 M C -0.778 175.455 176.300 -0.112 0.000 1.090 243 M CA 0.743 55.974 55.300 -0.115 0.000 1.087 243 M CB 0.255 32.910 32.600 0.091 0.000 1.587 243 M HN 0.162 nan 8.290 nan 0.000 0.444 244 S N 4.548 120.190 115.700 -0.097 0.000 2.564 244 S HA 0.581 5.063 4.470 0.020 0.000 0.274 244 S C -2.162 172.426 174.600 -0.020 0.000 1.124 244 S CA -0.881 57.282 58.200 -0.061 0.000 0.869 244 S CB 1.990 65.139 63.200 -0.085 0.000 1.105 244 S HN 0.642 nan 8.310 nan 0.000 0.472 245 P HA -0.104 nan 4.420 nan 0.000 0.221 245 P C 0.645 177.947 177.300 0.004 0.000 1.145 245 P CA 0.960 64.063 63.100 0.004 0.000 0.795 245 P CB 0.062 31.763 31.700 0.002 0.000 0.775 246 D N -0.586 119.808 120.400 -0.011 0.000 2.389 246 D HA -0.047 4.605 4.640 0.020 0.000 0.221 246 D C 0.473 176.768 176.300 -0.008 0.000 0.974 246 D CA 0.697 54.688 54.000 -0.014 0.000 0.923 246 D CB -0.216 40.562 40.800 -0.036 0.000 0.892 246 D HN 0.195 nan 8.370 nan 0.000 0.518 247 L N -0.444 120.782 121.223 0.005 0.000 2.393 247 L HA 0.456 4.808 4.340 0.020 0.000 0.260 247 L C 0.085 177.013 176.870 0.095 0.000 1.002 247 L CA -1.105 53.757 54.840 0.035 0.000 0.818 247 L CB 2.688 44.737 42.059 -0.016 0.000 1.369 247 L HN -0.324 nan 8.230 nan 0.000 0.412 248 R N 0.829 121.401 120.500 0.119 0.000 2.540 248 R HA 0.728 5.080 4.340 0.020 0.000 0.287 248 R C -1.426 174.958 176.300 0.140 0.000 0.980 248 R CA -0.542 55.626 56.100 0.114 0.000 0.966 248 R CB 1.871 32.228 30.300 0.095 0.000 1.106 248 R HN 0.410 nan 8.270 nan 0.000 0.480 249 V N 5.532 125.489 119.914 0.071 0.000 2.427 249 V HA 0.376 4.508 4.120 0.020 0.000 0.286 249 V C -0.117 175.956 176.094 -0.034 0.000 1.034 249 V CA -0.694 61.600 62.300 -0.010 0.000 0.893 249 V CB 1.492 33.283 31.823 -0.053 0.000 0.982 249 V HN 0.624 nan 8.190 nan 0.000 0.452 250 L N 4.157 125.346 121.223 -0.056 0.000 2.329 250 L HA 0.933 5.285 4.340 0.020 0.000 0.279 250 L C 0.665 177.492 176.870 -0.071 0.000 1.014 250 L CA -0.002 54.747 54.840 -0.151 0.000 0.814 250 L CB 1.787 43.616 42.059 -0.383 0.000 1.257 250 L HN 0.836 nan 8.230 nan 0.000 0.424 251 G N 0.349 109.094 108.800 -0.093 0.000 2.933 251 G HA2 0.127 4.099 3.960 0.020 0.000 0.203 251 G HA3 0.127 4.099 3.960 0.020 0.000 0.203 251 G C 0.217 175.099 174.900 -0.031 0.000 1.170 251 G CA -0.177 44.917 45.100 -0.009 0.000 0.880 251 G HN 0.563 nan 8.290 nan 0.000 0.573 252 E N -0.465 119.739 120.200 0.007 0.000 2.130 252 E HA -0.171 4.191 4.350 0.020 0.000 0.196 252 E C 2.301 178.908 176.600 0.011 0.000 0.998 252 E CA 2.026 58.435 56.400 0.014 0.000 0.806 252 E CB -0.179 29.534 29.700 0.022 0.000 0.738 252 E HN 0.408 nan 8.360 nan 0.000 0.459 253 T N 0.531 115.089 114.554 0.007 0.000 2.788 253 T HA -0.135 4.227 4.350 0.020 0.000 0.268 253 T C 1.251 175.974 174.700 0.040 0.000 1.044 253 T CA 1.524 63.636 62.100 0.020 0.000 1.139 253 T CB -0.155 68.723 68.868 0.018 0.000 0.867 253 T HN 0.201 nan 8.240 nan 0.000 0.454 254 E N 0.074 120.284 120.200 0.016 0.000 2.479 254 E HA 0.359 4.721 4.350 0.020 0.000 0.193 254 E C 1.469 178.151 176.600 0.135 0.000 1.049 254 E CA 0.340 56.790 56.400 0.084 0.000 0.870 254 E CB 0.012 29.613 29.700 -0.166 0.000 0.944 254 E HN 0.481 nan 8.360 nan 0.000 0.492 255 G N 0.356 109.184 108.800 0.046 0.000 2.175 255 G HA2 -0.269 3.703 3.960 0.020 0.000 0.244 255 G HA3 -0.269 3.703 3.960 0.020 0.000 0.244 255 G C 0.099 174.989 174.900 -0.016 0.000 0.982 255 G CA -0.132 44.995 45.100 0.045 0.000 0.641 255 G HN 0.203 nan 8.290 nan 0.000 0.527 256 L N 2.368 123.520 121.223 -0.119 0.000 2.350 256 L HA 0.453 4.804 4.340 0.020 0.000 0.275 256 L C -1.213 175.652 176.870 -0.009 0.000 1.099 256 L CA -1.913 52.776 54.840 -0.251 0.000 0.808 256 L CB 0.868 42.478 42.059 -0.748 0.000 1.149 256 L HN 0.032 nan 8.230 nan 0.000 0.442 257 P HA 0.145 nan 4.420 nan 0.000 0.278 257 P C -0.151 177.320 177.300 0.285 0.000 1.258 257 P CA -0.356 62.868 63.100 0.208 0.000 0.811 257 P CB 0.764 32.610 31.700 0.244 0.000 1.063 258 G N 0.780 109.670 108.800 0.149 0.000 2.484 258 G HA2 0.348 4.320 3.960 0.020 0.000 0.235 258 G HA3 0.348 4.320 3.960 0.020 0.000 0.235 258 G C -0.454 174.416 174.900 -0.049 0.000 1.282 258 G CA -0.365 44.769 45.100 0.056 0.000 0.857 258 G HN 0.426 nan 8.290 nan 0.000 0.571 259 L N 2.252 123.356 121.223 -0.198 0.000 2.341 259 L HA 0.408 4.760 4.340 0.020 0.000 0.267 259 L C -1.907 174.772 176.870 -0.319 0.000 1.009 259 L CA -1.978 52.604 54.840 -0.430 0.000 0.819 259 L CB 2.446 44.187 42.059 -0.529 0.000 1.323 259 L HN 0.370 nan 8.230 nan 0.000 0.425 260 P HA 0.127 nan 4.420 nan 0.000 0.274 260 P C -1.118 176.081 177.300 -0.168 0.000 1.246 260 P CA -0.608 62.383 63.100 -0.182 0.000 0.795 260 P CB 0.336 31.957 31.700 -0.131 0.000 1.006 261 E N -0.470 119.658 120.200 -0.119 0.000 2.373 261 E HA 0.230 4.592 4.350 0.020 0.000 0.263 261 E C -0.633 175.888 176.600 -0.131 0.000 1.073 261 E CA -0.549 55.785 56.400 -0.111 0.000 0.894 261 E CB -0.034 29.620 29.700 -0.077 0.000 1.008 261 E HN 0.199 nan 8.360 nan 0.000 0.420 262 T N 2.069 116.536 114.554 -0.145 0.000 2.817 262 T HA 0.244 4.606 4.350 0.020 0.000 0.293 262 T C -0.211 174.324 174.700 -0.274 0.000 0.964 262 T CA -0.448 61.513 62.100 -0.231 0.000 1.085 262 T CB 0.426 69.131 68.868 -0.272 0.000 0.921 262 T HN 0.303 nan 8.240 nan 0.000 0.502 263 R N 2.358 122.687 120.500 -0.285 0.000 2.310 263 R HA 0.337 4.689 4.340 0.020 0.000 0.324 263 R C -1.164 174.984 176.300 -0.254 0.000 0.955 263 R CA -0.583 55.400 56.100 -0.195 0.000 0.830 263 R CB 0.980 31.215 30.300 -0.108 0.000 1.154 263 R HN 0.587 nan 8.270 nan 0.000 0.458 264 Y N 2.722 122.991 120.300 -0.051 0.000 2.365 264 Y HA 0.300 4.861 4.550 0.019 0.000 0.340 264 Y C 0.560 176.434 175.900 -0.043 0.000 1.016 264 Y CA -0.630 57.446 58.100 -0.039 0.000 1.196 264 Y CB 1.144 39.569 38.460 -0.057 0.000 1.167 264 Y HN 0.230 nan 8.280 nan 0.000 0.509 265 V N 2.656 122.648 119.914 0.129 0.000 2.735 265 V HA 0.646 4.778 4.120 0.020 0.000 0.310 265 V C -1.116 175.060 176.094 0.137 0.000 1.061 265 V CA -1.245 61.121 62.300 0.111 0.000 0.913 265 V CB 1.908 33.795 31.823 0.106 0.000 1.005 265 V HN 0.573 nan 8.190 nan 0.000 0.428 266 L N 4.234 125.539 121.223 0.137 0.000 2.295 266 L HA 0.861 5.213 4.340 0.020 0.000 0.285 266 L C -0.404 176.640 176.870 0.291 0.000 1.035 266 L CA 0.410 55.352 54.840 0.170 0.000 0.806 266 L CB 0.989 43.108 42.059 0.100 0.000 1.214 266 L HN 1.005 nan 8.230 nan 0.000 0.426 267 C N 4.333 123.808 119.300 0.291 0.000 2.563 267 C HA 0.740 5.212 4.460 0.020 0.000 0.314 267 C C -0.398 174.722 174.990 0.216 0.000 1.199 267 C CA -1.061 58.142 59.018 0.309 0.000 1.564 267 C CB 1.574 29.471 27.740 0.262 0.000 2.173 267 C HN 0.904 nan 8.230 nan 0.000 0.485 268 K N 0.472 120.905 120.400 0.055 0.000 2.350 268 K HA 0.720 5.052 4.320 0.020 0.000 0.241 268 K C -1.284 175.144 176.600 -0.286 0.000 0.994 268 K CA -0.395 55.820 56.287 -0.120 0.000 0.839 268 K CB 1.360 33.681 32.500 -0.297 0.000 1.244 268 K HN 0.525 nan 8.250 nan 0.000 0.443 269 D N 0.384 120.637 120.400 -0.245 0.000 2.302 269 D HA 0.166 4.818 4.640 0.020 0.000 0.248 269 D C 1.273 177.347 176.300 -0.376 0.000 1.094 269 D CA 0.249 54.055 54.000 -0.323 0.000 0.897 269 D CB 1.694 42.435 40.800 -0.099 0.000 1.200 269 D HN 0.663 nan 8.370 nan 0.000 0.429 270 K N 2.186 122.332 120.400 -0.423 0.000 2.127 270 K HA -0.218 4.114 4.320 0.020 0.000 0.208 270 K C 1.619 178.126 176.600 -0.154 0.000 1.047 270 K CA 1.919 58.060 56.287 -0.245 0.000 0.927 270 K CB -0.755 31.679 32.500 -0.111 0.000 0.716 270 K HN 0.711 nan 8.250 nan 0.000 0.450 271 Q N -0.936 118.795 119.800 -0.114 0.000 2.186 271 Q HA 0.237 4.589 4.340 0.020 0.000 0.241 271 Q C -0.141 175.813 176.000 -0.076 0.000 0.849 271 Q CA -0.586 55.172 55.803 -0.076 0.000 1.053 271 Q CB 0.304 29.017 28.738 -0.042 0.000 1.146 271 Q HN 0.589 nan 8.270 nan 0.000 0.475 272 C N 2.533 121.769 119.300 -0.107 0.000 2.611 272 C HA 0.027 4.499 4.460 0.020 0.000 0.416 272 C C 0.707 175.653 174.990 -0.073 0.000 1.366 272 C CA 0.371 59.334 59.018 -0.092 0.000 1.761 272 C CB -0.013 27.650 27.740 -0.127 0.000 2.619 272 C HN 0.653 nan 8.230 nan 0.000 0.606 273 D N 3.162 123.531 120.400 -0.051 0.000 2.692 273 D HA 0.039 4.691 4.640 0.020 0.000 0.290 273 D C -0.329 175.950 176.300 -0.034 0.000 1.455 273 D CA -0.157 53.819 54.000 -0.040 0.000 0.796 273 D CB -0.817 39.964 40.800 -0.032 0.000 1.131 273 D HN 0.544 nan 8.370 nan 0.000 0.467 274 N N 2.031 120.709 118.700 -0.037 0.000 2.406 274 N HA 0.009 4.761 4.740 0.020 0.000 0.251 274 N C 1.011 176.499 175.510 -0.037 0.000 1.069 274 N CA 0.037 53.066 53.050 -0.036 0.000 0.947 274 N CB 1.230 39.696 38.487 -0.034 0.000 1.111 274 N HN 0.246 nan 8.380 nan 0.000 0.497 275 E N 2.933 123.111 120.200 -0.037 0.000 2.153 275 E HA -0.186 4.176 4.350 0.020 0.000 0.194 275 E C 1.335 177.915 176.600 -0.033 0.000 0.988 275 E CA 0.637 57.021 56.400 -0.026 0.000 0.811 275 E CB 0.006 29.694 29.700 -0.020 0.000 0.746 275 E HN 0.363 nan 8.360 nan 0.000 0.466 276 L N 1.286 122.461 121.223 -0.081 0.000 2.056 276 L HA -0.051 4.301 4.340 0.020 0.000 0.207 276 L C 2.491 179.317 176.870 -0.073 0.000 1.078 276 L CA 1.877 56.624 54.840 -0.156 0.000 0.749 276 L CB -0.753 41.151 42.059 -0.258 0.000 0.901 276 L HN 0.247 nan 8.230 nan 0.000 0.433 277 A N -0.923 121.877 122.820 -0.033 0.000 1.933 277 A HA -0.171 4.160 4.320 0.020 0.000 0.218 277 A C 2.262 179.893 177.584 0.078 0.000 1.175 277 A CA 1.615 53.667 52.037 0.026 0.000 0.628 277 A CB -0.791 18.216 19.000 0.012 0.000 0.814 277 A HN 0.417 nan 8.150 nan 0.000 0.444 278 L N -0.985 120.261 121.223 0.039 0.000 2.079 278 L HA -0.222 4.130 4.340 0.020 0.000 0.210 278 L C 3.011 179.961 176.870 0.134 0.000 1.081 278 L CA 1.140 56.015 54.840 0.059 0.000 0.752 278 L CB -0.455 41.610 42.059 0.009 0.000 0.896 278 L HN 0.469 nan 8.230 nan 0.000 0.433 279 A N -0.052 122.843 122.820 0.124 0.000 1.903 279 A HA -0.047 4.285 4.320 0.020 0.000 0.213 279 A C 2.171 179.880 177.584 0.208 0.000 1.185 279 A CA 0.744 52.882 52.037 0.169 0.000 0.628 279 A CB -0.403 18.719 19.000 0.203 0.000 0.830 279 A HN 0.274 nan 8.150 nan 0.000 0.446 280 I N -1.525 119.178 120.570 0.221 0.000 2.127 280 I HA -0.277 3.905 4.170 0.020 0.000 0.241 280 I C 2.339 178.566 176.117 0.183 0.000 1.075 280 I CA 1.860 63.287 61.300 0.211 0.000 1.334 280 I CB -0.427 37.685 38.000 0.186 0.000 1.040 280 I HN 0.443 nan 8.210 nan 0.000 0.405 281 F N 1.476 121.467 119.950 0.068 0.000 2.065 281 F HA -0.326 4.205 4.527 0.008 0.000 0.298 281 F C 2.729 178.564 175.800 0.059 0.000 1.112 281 F CA 2.218 60.253 58.000 0.058 0.000 1.212 281 F CB -0.292 38.728 39.000 0.033 0.000 0.975 281 F HN -0.068 nan 8.300 nan 0.000 0.476 282 S N 0.032 115.902 115.700 0.282 0.000 2.399 282 S HA -0.129 4.352 4.470 0.020 0.000 0.231 282 S C 2.165 176.798 174.600 0.056 0.000 1.022 282 S CA 0.859 59.160 58.200 0.168 0.000 0.983 282 S CB -0.658 62.645 63.200 0.172 0.000 0.803 282 S HN 0.549 nan 8.310 nan 0.000 0.480 283 A N 1.173 124.029 122.820 0.060 0.000 1.897 283 A HA 0.113 4.445 4.320 0.020 0.000 0.215 283 A C 2.064 179.647 177.584 -0.002 0.000 1.181 283 A CA 0.865 52.917 52.037 0.024 0.000 0.620 283 A CB -0.581 18.437 19.000 0.031 0.000 0.821 283 A HN 0.434 nan 8.150 nan 0.000 0.443 284 L N -0.841 120.381 121.223 -0.001 0.000 2.093 284 L HA -0.212 4.140 4.340 0.020 0.000 0.208 284 L C 2.865 179.756 176.870 0.034 0.000 1.085 284 L CA 1.534 56.396 54.840 0.037 0.000 0.755 284 L CB -0.406 41.674 42.059 0.036 0.000 0.904 284 L HN 0.522 nan 8.230 nan 0.000 0.435 285 Q N 0.112 119.838 119.800 -0.124 0.000 2.084 285 Q HA -0.198 4.154 4.340 0.020 0.000 0.202 285 Q C 1.504 177.496 176.000 -0.014 0.000 0.978 285 Q CA 1.300 57.033 55.803 -0.116 0.000 0.844 285 Q CB 0.079 28.696 28.738 -0.202 0.000 0.898 285 Q HN 0.517 nan 8.270 nan 0.000 0.426 286 N N -0.223 118.466 118.700 -0.017 0.000 2.571 286 N HA -0.023 4.729 4.740 0.020 0.000 0.189 286 N C 1.050 176.527 175.510 -0.055 0.000 1.154 286 N CA 0.441 53.479 53.050 -0.021 0.000 0.907 286 N CB 0.287 38.764 38.487 -0.016 0.000 0.977 286 N HN 0.094 nan 8.380 nan 0.000 0.449 287 S N -0.531 115.120 115.700 -0.082 0.000 2.404 287 S HA 0.073 4.555 4.470 0.020 0.000 0.223 287 S C 0.610 175.009 174.600 -0.334 0.000 1.040 287 S CA 0.285 58.330 58.200 -0.259 0.000 0.957 287 S CB 0.010 62.952 63.200 -0.430 0.000 0.826 287 S HN 0.347 nan 8.310 nan 0.000 0.491 288 Y N 2.019 122.304 120.300 -0.025 0.000 2.811 288 Y HA 0.582 5.142 4.550 0.016 0.000 0.330 288 Y C 0.842 176.728 175.900 -0.023 0.000 1.081 288 Y CA -0.169 57.921 58.100 -0.018 0.000 1.408 288 Y CB -0.301 38.148 38.460 -0.019 0.000 1.235 288 Y HN 0.293 nan 8.280 nan 0.000 0.529 289 Q N 0.000 119.836 119.800 0.060 0.000 2.315 289 Q HA 0.000 4.352 4.340 0.020 0.000 0.214 289 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 289 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 289 Q HN 0.000 nan 8.270 nan 0.000 0.481