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 3mev_1_B DATA FIRST_RESID 114 DATA SEQUENCE GRRGVLXTLL QQSAXTLPLW IGKPGDKPPP LCGAIPASGD YVARPGDKVA DATA SEQUENCE ARVKAVDGDE QWILAEVVSY SHATNKYEVD DIDEEGKERH TLSRRRVIPL DATA SEQUENCE PQWKANPETD PEALFQKEQL VLALYPQTTC FYRALIHAPP QRPQDDYSVL DATA SEQUENCE FEDTSYADGY SPPLNVAQRY VVACKEPK 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 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 114 G C 0.000 174.903 174.900 0.004 0.000 0.946 114 G CA 0.000 45.102 45.100 0.004 0.000 0.502 115 R N -1.103 119.399 120.500 0.005 0.000 2.105 115 R HA 0.086 4.424 4.340 -0.003 0.000 0.239 115 R C 2.837 179.139 176.300 0.004 0.000 1.135 115 R CA 3.271 59.374 56.100 0.006 0.000 0.967 115 R CB -1.774 28.529 30.300 0.006 0.000 0.861 115 R HN 1.480 nan 8.270 nan 0.000 0.442 116 R N -0.021 120.481 120.500 0.003 0.000 2.073 116 R HA 0.050 4.388 4.340 -0.003 0.000 0.234 116 R C 2.986 179.285 176.300 -0.001 0.000 1.134 116 R CA 1.890 57.990 56.100 -0.000 0.000 0.952 116 R CB -1.917 28.383 30.300 -0.001 0.000 0.850 116 R HN 0.708 nan 8.270 nan 0.000 0.433 117 G N 0.078 108.878 108.800 0.001 0.000 2.422 117 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.218 117 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.218 117 G C 1.732 176.634 174.900 0.004 0.000 1.146 117 G CA 1.064 46.165 45.100 0.002 0.000 0.769 117 G HN 0.391 nan 8.290 nan 0.000 0.547 118 V N 0.603 120.521 119.914 0.006 0.000 2.358 118 V HA 0.018 4.136 4.120 -0.003 0.000 0.246 118 V C 1.780 177.880 176.094 0.010 0.000 1.047 118 V CA 0.529 62.835 62.300 0.009 0.000 1.035 118 V CB -0.588 31.241 31.823 0.010 0.000 0.658 118 V HN 0.357 nan 8.190 nan 0.000 0.452 122 L N 1.589 122.833 121.223 0.034 0.000 2.046 122 L HA 0.041 4.379 4.340 -0.003 0.000 0.208 122 L C 2.269 179.183 176.870 0.074 0.000 1.077 122 L CA 1.509 56.376 54.840 0.046 0.000 0.747 122 L CB -0.483 41.599 42.059 0.039 0.000 0.896 122 L HN 0.274 nan 8.230 nan 0.000 0.432 123 L N -1.063 120.201 121.223 0.068 0.000 2.109 123 L HA -0.197 4.142 4.340 -0.003 0.000 0.207 123 L C 2.876 179.876 176.870 0.217 0.000 1.086 123 L CA 0.934 55.847 54.840 0.122 0.000 0.760 123 L CB -0.627 41.413 42.059 -0.032 0.000 0.910 123 L HN 0.249 nan 8.230 nan 0.000 0.437 124 Q N -0.416 119.464 119.800 0.134 0.000 2.050 124 Q HA -0.227 4.111 4.340 -0.003 0.000 0.202 124 Q C 2.261 178.332 176.000 0.119 0.000 0.980 124 Q CA 1.585 57.472 55.803 0.141 0.000 0.840 124 Q CB -0.224 28.562 28.738 0.080 0.000 0.898 124 Q HN 0.504 nan 8.270 nan 0.000 0.424 125 Q N -0.038 119.816 119.800 0.088 0.000 2.084 125 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 125 Q C 2.296 178.336 176.000 0.067 0.000 0.978 125 Q CA 1.975 57.817 55.803 0.065 0.000 0.844 125 Q CB -1.054 27.714 28.738 0.050 0.000 0.898 125 Q HN 0.616 nan 8.270 nan 0.000 0.426 126 S N 0.233 115.990 115.700 0.095 0.000 2.370 126 S HA -0.095 4.374 4.470 -0.003 0.000 0.226 126 S C 1.058 175.670 174.600 0.021 0.000 1.033 126 S CA 0.757 59.005 58.200 0.081 0.000 1.011 126 S CB -0.184 63.103 63.200 0.145 0.000 0.852 126 S HN 0.428 nan 8.310 nan 0.000 0.457 130 L N 4.880 126.091 121.223 -0.020 0.000 2.700 130 L HA 0.310 4.648 4.340 -0.003 0.000 0.276 130 L C -2.317 174.564 176.870 0.018 0.000 1.200 130 L CA -0.800 54.019 54.840 -0.035 0.000 0.951 130 L CB -0.069 41.957 42.059 -0.055 0.000 1.226 130 L HN 0.079 nan 8.230 nan 0.000 0.489 131 P HA 0.095 nan 4.420 nan 0.000 0.271 131 P C -0.541 176.917 177.300 0.263 0.000 1.218 131 P CA -0.291 62.890 63.100 0.134 0.000 0.780 131 P CB 0.500 32.302 31.700 0.170 0.000 0.901 132 L N 2.688 124.041 121.223 0.217 0.000 2.416 132 L HA 0.184 4.523 4.340 -0.003 0.000 0.272 132 L C 0.801 177.852 176.870 0.302 0.000 1.161 132 L CA -0.324 54.649 54.840 0.222 0.000 0.845 132 L CB 0.285 42.398 42.059 0.089 0.000 1.119 132 L HN 0.460 nan 8.230 nan 0.000 0.464 133 W N 5.997 127.352 121.300 0.091 0.000 2.304 133 W HA 0.249 4.907 4.660 -0.004 0.000 0.313 133 W C -1.163 175.269 176.519 -0.145 0.000 1.323 133 W CA -0.738 56.492 57.345 -0.193 0.000 1.223 133 W CB 0.806 30.036 29.460 -0.383 0.000 1.237 133 W HN 0.272 nan 8.180 nan 0.000 0.535 134 I N 7.829 127.606 120.570 -1.321 0.000 2.428 134 I HA 0.222 4.390 4.170 -0.003 0.000 0.279 134 I C 0.884 176.091 176.117 -1.517 0.000 1.040 134 I CA -0.284 60.380 61.300 -1.060 0.000 1.171 134 I CB 0.174 37.826 38.000 -0.580 0.000 1.312 134 I HN 0.509 nan 8.210 nan 0.000 0.470 135 G N 6.267 114.390 108.800 -1.128 0.000 2.509 135 G HA2 0.596 4.555 3.960 -0.003 0.000 0.269 135 G HA3 0.596 4.555 3.960 -0.003 0.000 0.269 135 G C -0.313 174.417 174.900 -0.283 0.000 1.416 135 G CA -0.414 44.365 45.100 -0.534 0.000 1.052 135 G HN 0.631 nan 8.290 nan 0.000 0.542 136 K N -1.056 119.287 120.400 -0.096 0.000 2.444 136 K HA 0.601 4.919 4.320 -0.003 0.000 0.252 136 K C -3.126 173.456 176.600 -0.031 0.000 0.993 136 K CA -1.790 54.452 56.287 -0.076 0.000 0.847 136 K CB 1.914 34.377 32.500 -0.063 0.000 1.340 136 K HN 0.142 nan 8.250 nan 0.000 0.446 137 P HA 0.082 nan 4.420 nan 0.000 0.268 137 P C 0.370 177.665 177.300 -0.010 0.000 1.205 137 P CA 0.911 63.998 63.100 -0.021 0.000 0.771 137 P CB 0.628 32.313 31.700 -0.025 0.000 0.858 138 G N 1.118 109.914 108.800 -0.005 0.000 2.157 138 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.248 138 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.248 138 G C -0.002 174.898 174.900 0.002 0.000 0.979 138 G CA 0.266 45.364 45.100 -0.004 0.000 0.650 138 G HN 0.734 nan 8.290 nan 0.000 0.529 139 D N -0.396 120.013 120.400 0.014 0.000 2.487 139 D HA 0.659 5.297 4.640 -0.003 0.000 0.262 139 D C 0.125 176.430 176.300 0.009 0.000 1.130 139 D CA -0.761 53.251 54.000 0.020 0.000 1.038 139 D CB 0.794 41.627 40.800 0.056 0.000 1.142 139 D HN 0.195 nan 8.370 nan 0.000 0.575 140 K N -0.011 120.379 120.400 -0.017 0.000 2.164 140 K HA 0.405 4.724 4.320 -0.003 0.000 0.258 140 K C -2.261 174.269 176.600 -0.116 0.000 0.951 140 K CA -1.782 54.470 56.287 -0.059 0.000 0.844 140 K CB 1.610 34.061 32.500 -0.082 0.000 1.099 140 K HN 0.422 nan 8.250 nan 0.000 0.435 141 P HA 0.086 nan 4.420 nan 0.000 0.268 141 P C -2.542 174.426 177.300 -0.553 0.000 1.205 141 P CA -1.039 61.806 63.100 -0.426 0.000 0.771 141 P CB -0.142 31.376 31.700 -0.302 0.000 0.858 142 P HA 0.245 nan 4.420 nan 0.000 0.274 142 P C -2.569 174.482 177.300 -0.415 0.000 1.237 142 P CA -1.919 60.775 63.100 -0.677 0.000 0.793 142 P CB -0.966 30.128 31.700 -1.010 0.000 0.977 143 P HA 0.001 nan 4.420 nan 0.000 0.264 143 P C 0.731 177.970 177.300 -0.102 0.000 1.179 143 P CA 0.629 63.617 63.100 -0.185 0.000 0.763 143 P CB -0.056 31.528 31.700 -0.195 0.000 0.806 144 L N -1.343 119.820 121.223 -0.099 0.000 4.696 144 L HA -0.234 4.104 4.340 -0.003 0.000 0.425 144 L C 0.549 177.532 176.870 0.188 0.000 1.115 144 L CA 0.039 54.872 54.840 -0.011 0.000 0.996 144 L CB -2.424 39.584 42.059 -0.085 0.000 2.077 144 L HN 0.456 nan 8.230 nan 0.000 0.792 145 C N 1.963 121.330 119.300 0.111 0.000 2.442 145 C HA 0.533 4.991 4.460 -0.003 0.000 0.362 145 C C 1.979 176.983 174.990 0.022 0.000 1.242 145 C CA 0.534 59.617 59.018 0.109 0.000 1.741 145 C CB -0.841 26.725 27.740 -0.290 0.000 2.378 145 C HN 0.879 nan 8.230 nan 0.000 0.549 146 G N 5.278 114.132 108.800 0.091 0.000 2.629 146 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.313 146 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.313 146 G C 1.171 176.026 174.900 -0.075 0.000 1.217 146 G CA 0.645 45.771 45.100 0.043 0.000 0.994 146 G HN 1.924 nan 8.290 nan 0.000 0.549 147 A N -0.257 122.379 122.820 -0.307 0.000 2.208 147 A HA 0.475 4.793 4.320 -0.003 0.000 0.209 147 A C 1.258 178.603 177.584 -0.398 0.000 1.161 147 A CA 0.858 52.455 52.037 -0.732 0.000 0.782 147 A CB -0.160 17.955 19.000 -1.476 0.000 0.816 147 A HN 0.678 nan 8.150 nan 0.000 0.477 148 I N 1.755 122.181 120.570 -0.240 0.000 2.662 148 I HA 0.113 4.281 4.170 -0.003 0.000 0.285 148 I C -2.328 173.705 176.117 -0.139 0.000 1.161 148 I CA -2.448 58.743 61.300 -0.182 0.000 1.415 148 I CB -0.357 37.533 38.000 -0.184 0.000 1.385 148 I HN 0.021 nan 8.210 nan 0.000 0.552 149 P HA 0.124 nan 4.420 nan 0.000 0.270 149 P C -0.188 177.036 177.300 -0.126 0.000 1.223 149 P CA -0.374 62.673 63.100 -0.088 0.000 0.785 149 P CB 0.545 32.212 31.700 -0.054 0.000 0.923 150 A N 2.080 124.812 122.820 -0.146 0.000 2.536 150 A HA 0.285 4.604 4.320 -0.003 0.000 0.234 150 A C 0.770 178.269 177.584 -0.142 0.000 1.076 150 A CA 0.211 52.097 52.037 -0.251 0.000 0.769 150 A CB -0.784 18.076 19.000 -0.234 0.000 1.020 150 A HN 0.649 nan 8.150 nan 0.000 0.508 151 S N 1.087 116.697 115.700 -0.150 0.000 2.576 151 S HA 0.318 4.786 4.470 -0.003 0.000 0.272 151 S C 1.466 176.094 174.600 0.047 0.000 1.352 151 S CA -0.125 58.059 58.200 -0.026 0.000 1.021 151 S CB 0.612 63.820 63.200 0.013 0.000 0.887 151 S HN 1.560 nan 8.310 nan 0.000 0.542 152 G N 0.571 109.393 108.800 0.037 0.000 2.476 152 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.218 152 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.218 152 G C 0.683 175.623 174.900 0.067 0.000 1.164 152 G CA 1.143 46.270 45.100 0.044 0.000 0.768 152 G HN 0.805 nan 8.290 nan 0.000 0.560 153 D N -1.588 118.855 120.400 0.072 0.000 2.755 153 D HA 0.170 4.808 4.640 -0.003 0.000 0.257 153 D C -0.705 175.627 176.300 0.054 0.000 1.291 153 D CA -0.994 53.038 54.000 0.052 0.000 0.836 153 D CB -0.347 40.469 40.800 0.027 0.000 1.059 153 D HN 0.198 nan 8.370 nan 0.000 0.486 154 Y N 0.326 120.606 120.300 -0.032 0.000 2.425 154 Y HA 0.340 4.888 4.550 -0.003 0.000 0.331 154 Y C -0.552 175.303 175.900 -0.076 0.000 1.157 154 Y CA -0.040 58.036 58.100 -0.041 0.000 1.372 154 Y CB 0.702 39.156 38.460 -0.011 0.000 1.253 154 Y HN -0.207 nan 8.280 nan 0.000 0.536 155 V N 6.651 126.085 119.914 -0.800 0.000 2.487 155 V HA 0.622 4.740 4.120 -0.003 0.000 0.298 155 V C 0.016 175.572 176.094 -0.896 0.000 1.028 155 V CA -0.936 60.921 62.300 -0.738 0.000 0.860 155 V CB 0.993 32.330 31.823 -0.811 0.000 0.991 155 V HN 1.036 nan 8.190 nan 0.000 0.427 156 A N 5.745 128.342 122.820 -0.371 0.000 2.425 156 A HA 0.562 4.880 4.320 -0.003 0.000 0.242 156 A C 0.409 177.972 177.584 -0.035 0.000 1.077 156 A CA -0.167 51.777 52.037 -0.155 0.000 0.781 156 A CB 0.255 19.274 19.000 0.031 0.000 1.020 156 A HN 0.861 nan 8.150 nan 0.000 0.494 157 R N 1.202 121.698 120.500 -0.007 0.000 2.459 157 R HA 0.383 4.722 4.340 -0.003 0.000 0.281 157 R C -2.604 173.728 176.300 0.053 0.000 1.050 157 R CA -1.666 54.446 56.100 0.019 0.000 1.055 157 R CB 0.165 30.477 30.300 0.019 0.000 1.045 157 R HN 0.430 nan 8.270 nan 0.000 0.495 158 P HA -0.066 nan 4.420 nan 0.000 0.264 158 P C 0.619 177.947 177.300 0.047 0.000 1.183 158 P CA 1.040 64.180 63.100 0.067 0.000 0.763 158 P CB 0.604 32.342 31.700 0.063 0.000 0.807 159 G N 1.916 110.743 108.800 0.046 0.000 2.268 159 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.240 159 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.240 159 G C 0.018 174.939 174.900 0.035 0.000 1.010 159 G CA -0.169 44.954 45.100 0.038 0.000 0.618 159 G HN 0.515 nan 8.290 nan 0.000 0.516 160 D N 1.887 122.306 120.400 0.033 0.000 2.443 160 D HA 0.443 5.081 4.640 -0.003 0.000 0.239 160 D C 0.770 177.091 176.300 0.036 0.000 1.136 160 D CA 0.293 54.311 54.000 0.029 0.000 0.879 160 D CB 0.684 41.507 40.800 0.038 0.000 1.195 160 D HN 0.103 nan 8.370 nan 0.000 0.443 161 K N 0.963 121.393 120.400 0.050 0.000 2.174 161 K HA 0.485 4.803 4.320 -0.003 0.000 0.275 161 K C -0.039 176.606 176.600 0.075 0.000 1.015 161 K CA -0.684 55.655 56.287 0.086 0.000 0.933 161 K CB 1.256 33.842 32.500 0.144 0.000 1.025 161 K HN 0.323 nan 8.250 nan 0.000 0.463 162 V N -2.345 117.619 119.914 0.082 0.000 3.159 162 V HA 0.835 4.953 4.120 -0.003 0.000 0.308 162 V C -0.812 175.334 176.094 0.085 0.000 1.190 162 V CA -1.404 60.919 62.300 0.038 0.000 1.037 162 V CB 1.922 33.712 31.823 -0.056 0.000 1.060 162 V HN 0.693 nan 8.190 nan 0.000 0.437 163 A N 1.559 124.347 122.820 -0.053 0.000 2.289 163 A HA 0.943 5.261 4.320 -0.003 0.000 0.298 163 A C 0.222 177.957 177.584 0.252 0.000 1.208 163 A CA 0.074 52.041 52.037 -0.117 0.000 0.845 163 A CB 0.353 18.837 19.000 -0.861 0.000 1.125 163 A HN 2.335 nan 8.150 nan 0.000 0.517 164 A N 2.993 125.977 122.820 0.273 0.000 2.356 164 A HA 0.691 5.010 4.320 -0.003 0.000 0.310 164 A C 0.011 177.452 177.584 -0.239 0.000 1.075 164 A CA -0.694 51.385 52.037 0.070 0.000 0.746 164 A CB 0.822 19.810 19.000 -0.020 0.000 1.221 164 A HN 0.848 nan 8.150 nan 0.000 0.443 165 R N 2.656 122.682 120.500 -0.789 0.000 2.205 165 R HA 0.478 4.816 4.340 -0.003 0.000 0.342 165 R C -1.364 174.581 176.300 -0.591 0.000 1.058 165 R CA -0.104 55.291 56.100 -1.175 0.000 0.904 165 R CB 0.464 29.703 30.300 -1.769 0.000 1.089 165 R HN 0.491 nan 8.270 nan 0.000 0.471 166 V N 5.330 124.972 119.914 -0.452 0.000 2.394 166 V HA 0.199 4.318 4.120 -0.003 0.000 0.282 166 V C 0.138 176.079 176.094 -0.255 0.000 1.031 166 V CA -0.565 61.525 62.300 -0.349 0.000 0.881 166 V CB 1.523 33.085 31.823 -0.436 0.000 0.982 166 V HN 0.597 nan 8.190 nan 0.000 0.451 167 K N 4.312 124.604 120.400 -0.180 0.000 2.262 167 K HA 0.658 4.976 4.320 -0.003 0.000 0.282 167 K C 0.202 176.760 176.600 -0.070 0.000 1.066 167 K CA -0.352 55.864 56.287 -0.119 0.000 0.901 167 K CB 1.055 33.499 32.500 -0.092 0.000 1.089 167 K HN 0.832 nan 8.250 nan 0.000 0.476 168 A N 3.202 125.986 122.820 -0.059 0.000 2.327 168 A HA 0.048 4.366 4.320 -0.003 0.000 0.255 168 A C 1.230 178.805 177.584 -0.015 0.000 1.099 168 A CA -0.356 51.665 52.037 -0.027 0.000 0.801 168 A CB 0.787 19.771 19.000 -0.025 0.000 1.062 168 A HN 0.704 nan 8.150 nan 0.000 0.496 169 V N 0.381 120.293 119.914 -0.003 0.000 2.469 169 V HA -0.170 3.948 4.120 -0.003 0.000 0.251 169 V C 1.766 177.856 176.094 -0.007 0.000 1.064 169 V CA 2.930 65.228 62.300 -0.003 0.000 1.066 169 V CB -0.836 30.988 31.823 0.002 0.000 0.667 169 V HN 1.026 nan 8.190 nan 0.000 0.461 170 D N -1.021 119.374 120.400 -0.009 0.000 2.349 170 D HA 0.183 4.822 4.640 -0.003 0.000 0.224 170 D C 1.488 177.780 176.300 -0.013 0.000 1.029 170 D CA 0.965 54.960 54.000 -0.009 0.000 0.879 170 D CB 0.100 40.895 40.800 -0.008 0.000 0.906 170 D HN 0.686 nan 8.370 nan 0.000 0.528 171 G N 0.553 109.342 108.800 -0.018 0.000 2.194 171 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.236 171 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.236 171 G C -0.094 174.787 174.900 -0.031 0.000 0.987 171 G CA 0.038 45.123 45.100 -0.024 0.000 0.635 171 G HN 0.616 nan 8.290 nan 0.000 0.520 172 D N 1.440 121.823 120.400 -0.028 0.000 2.458 172 D HA 0.399 5.037 4.640 -0.003 0.000 0.243 172 D C 0.320 176.587 176.300 -0.055 0.000 1.146 172 D CA 0.364 54.347 54.000 -0.029 0.000 0.877 172 D CB 0.442 41.231 40.800 -0.019 0.000 1.176 172 D HN 0.231 nan 8.370 nan 0.000 0.461 173 E N 2.716 122.880 120.200 -0.061 0.000 2.151 173 E HA 0.281 4.630 4.350 -0.003 0.000 0.275 173 E C -0.794 175.735 176.600 -0.118 0.000 0.936 173 E CA -0.700 55.628 56.400 -0.120 0.000 0.777 173 E CB 1.816 31.443 29.700 -0.122 0.000 1.108 173 E HN 0.386 nan 8.360 nan 0.000 0.401 174 Q N 2.511 122.199 119.800 -0.187 0.000 2.285 174 Q HA 0.262 4.600 4.340 -0.003 0.000 0.269 174 Q C -1.937 173.939 176.000 -0.207 0.000 1.030 174 Q CA -0.487 55.227 55.803 -0.148 0.000 0.788 174 Q CB 0.891 29.565 28.738 -0.105 0.000 1.266 174 Q HN 0.441 nan 8.270 nan 0.000 0.438 175 W N 5.945 127.184 121.300 -0.102 0.000 2.356 175 W HA 0.442 5.101 4.660 -0.003 0.000 0.311 175 W C 0.287 176.840 176.519 0.056 0.000 1.328 175 W CA -0.314 57.004 57.345 -0.045 0.000 1.251 175 W CB 0.432 29.865 29.460 -0.046 0.000 1.280 175 W HN 0.588 nan 8.180 nan 0.000 0.524 176 I N 1.754 122.500 120.570 0.294 0.000 2.846 176 I HA 0.573 4.741 4.170 -0.003 0.000 0.307 176 I C -0.985 175.378 176.117 0.410 0.000 1.053 176 I CA -1.628 59.826 61.300 0.258 0.000 1.050 176 I CB 1.522 39.552 38.000 0.049 0.000 1.239 176 I HN 0.090 nan 8.210 nan 0.000 0.439 177 L N 4.188 125.613 121.223 0.337 0.000 2.367 177 L HA 0.733 5.071 4.340 -0.003 0.000 0.275 177 L C -0.027 176.948 176.870 0.176 0.000 1.129 177 L CA 0.592 55.629 54.840 0.329 0.000 0.839 177 L CB 0.409 42.541 42.059 0.122 0.000 1.133 177 L HN 0.935 nan 8.230 nan 0.000 0.453 178 A N 4.478 127.397 122.820 0.165 0.000 2.593 178 A HA 0.671 4.990 4.320 -0.003 0.000 0.290 178 A C -1.274 176.362 177.584 0.087 0.000 1.126 178 A CA -0.681 51.419 52.037 0.105 0.000 0.695 178 A CB 1.138 20.187 19.000 0.082 0.000 1.290 178 A HN 0.663 nan 8.150 nan 0.000 0.414 179 E N 0.688 120.930 120.200 0.070 0.000 2.176 179 E HA 0.549 4.898 4.350 -0.003 0.000 0.267 179 E C -1.145 175.480 176.600 0.042 0.000 0.893 179 E CA -0.610 55.823 56.400 0.056 0.000 0.761 179 E CB 1.649 31.384 29.700 0.060 0.000 1.133 179 E HN 0.477 nan 8.360 nan 0.000 0.409 180 V N 4.785 124.712 119.914 0.022 0.000 2.673 180 V HA -0.035 4.083 4.120 -0.003 0.000 0.303 180 V C 0.973 177.115 176.094 0.079 0.000 1.046 180 V CA 0.200 62.522 62.300 0.035 0.000 1.126 180 V CB 1.196 33.034 31.823 0.024 0.000 0.934 180 V HN 0.716 nan 8.190 nan 0.000 0.487 181 V N 3.080 123.060 119.914 0.110 0.000 2.743 181 V HA 0.191 4.309 4.120 -0.003 0.000 0.237 181 V C 0.711 176.877 176.094 0.121 0.000 1.113 181 V CA 1.313 63.671 62.300 0.098 0.000 1.141 181 V CB 0.963 32.835 31.823 0.082 0.000 0.873 181 V HN 0.979 nan 8.190 nan 0.000 0.486 182 S N -1.444 114.360 115.700 0.174 0.000 2.643 182 S HA 0.678 5.146 4.470 -0.003 0.000 0.270 182 S C -1.582 173.178 174.600 0.267 0.000 1.166 182 S CA -0.547 57.758 58.200 0.175 0.000 0.815 182 S CB 2.301 65.558 63.200 0.095 0.000 1.139 182 S HN 0.277 nan 8.310 nan 0.000 0.472 183 Y N 0.515 120.831 120.300 0.027 0.000 2.562 183 Y HA 0.728 5.276 4.550 -0.003 0.000 0.345 183 Y C -1.010 174.837 175.900 -0.089 0.000 1.045 183 Y CA -0.282 57.748 58.100 -0.118 0.000 1.028 183 Y CB 2.219 40.505 38.460 -0.291 0.000 1.297 183 Y HN 1.057 nan 8.280 nan 0.000 0.463 184 S N 4.050 119.138 115.700 -1.021 0.000 2.707 184 S HA 0.197 4.665 4.470 -0.003 0.000 0.303 184 S C 0.216 174.283 174.600 -0.889 0.000 1.132 184 S CA -0.536 57.254 58.200 -0.684 0.000 1.046 184 S CB 0.228 63.205 63.200 -0.372 0.000 1.004 184 S HN 0.971 nan 8.310 nan 0.000 0.483 185 H N 4.520 123.320 119.070 -0.450 0.000 2.524 185 H HA 0.103 4.657 4.556 -0.003 0.000 0.282 185 H C 1.607 176.855 175.328 -0.133 0.000 1.016 185 H CA 1.155 57.107 56.048 -0.159 0.000 1.270 185 H CB -0.418 29.397 29.762 0.088 0.000 1.394 185 H HN 0.645 nan 8.280 nan 0.000 0.568 186 A N 1.384 123.788 122.820 -0.694 0.000 1.892 186 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 186 A C 2.543 179.953 177.584 -0.291 0.000 1.188 186 A CA 2.926 54.666 52.037 -0.494 0.000 0.631 186 A CB -1.046 17.748 19.000 -0.343 0.000 0.822 186 A HN 0.684 nan 8.150 nan 0.000 0.447 187 T N -4.834 109.554 114.554 -0.277 0.000 3.022 187 T HA 0.165 4.514 4.350 -0.003 0.000 0.250 187 T C 0.661 175.256 174.700 -0.175 0.000 1.060 187 T CA 0.592 62.575 62.100 -0.195 0.000 1.013 187 T CB -0.124 68.638 68.868 -0.175 0.000 0.982 187 T HN 0.490 nan 8.240 nan 0.000 0.508 188 N N 1.354 119.907 118.700 -0.245 0.000 2.738 188 N HA -0.160 4.578 4.740 -0.003 0.000 0.249 188 N C -1.073 174.354 175.510 -0.140 0.000 1.047 188 N CA 0.655 53.625 53.050 -0.135 0.000 0.707 188 N CB -1.392 37.115 38.487 0.032 0.000 0.937 188 N HN 0.682 nan 8.380 nan 0.000 0.545 189 K N 0.561 120.732 120.400 -0.381 0.000 2.426 189 K HA 0.379 4.697 4.320 -0.003 0.000 0.251 189 K C -0.893 175.573 176.600 -0.223 0.000 0.941 189 K CA -0.653 55.524 56.287 -0.182 0.000 0.808 189 K CB 1.235 33.675 32.500 -0.101 0.000 1.265 189 K HN 0.032 nan 8.250 nan 0.000 0.432 190 Y N 1.033 121.391 120.300 0.096 0.000 2.403 190 Y HA 0.213 4.761 4.550 -0.003 0.000 0.323 190 Y C 0.235 176.175 175.900 0.067 0.000 1.226 190 Y CA -0.414 57.771 58.100 0.141 0.000 1.235 190 Y CB 1.381 39.944 38.460 0.172 0.000 1.248 190 Y HN 0.425 nan 8.280 nan 0.000 0.489 191 E N 1.748 122.109 120.200 0.268 0.000 2.156 191 E HA 0.526 4.874 4.350 -0.003 0.000 0.279 191 E C -1.235 175.469 176.600 0.173 0.000 0.965 191 E CA -0.772 55.731 56.400 0.173 0.000 0.789 191 E CB 1.695 31.457 29.700 0.105 0.000 1.098 191 E HN 0.438 nan 8.360 nan 0.000 0.397 192 V N -0.335 119.663 119.914 0.140 0.000 3.001 192 V HA 0.575 4.693 4.120 -0.003 0.000 0.314 192 V C -0.983 175.184 176.094 0.123 0.000 1.099 192 V CA -1.008 61.355 62.300 0.105 0.000 0.989 192 V CB 2.351 34.211 31.823 0.060 0.000 1.040 192 V HN 0.426 nan 8.190 nan 0.000 0.434 193 D N 1.981 122.442 120.400 0.102 0.000 2.344 193 D HA 0.332 4.970 4.640 -0.003 0.000 0.239 193 D C -0.716 175.657 176.300 0.121 0.000 1.064 193 D CA 0.118 54.180 54.000 0.104 0.000 0.829 193 D CB 1.660 42.499 40.800 0.066 0.000 1.129 193 D HN 0.816 nan 8.370 nan 0.000 0.506 194 D N 2.279 122.780 120.400 0.168 0.000 2.520 194 D HA -0.100 4.538 4.640 -0.003 0.000 0.243 194 D C 1.238 177.588 176.300 0.083 0.000 1.160 194 D CA 0.107 54.185 54.000 0.130 0.000 0.877 194 D CB 0.665 41.565 40.800 0.166 0.000 1.150 194 D HN 0.457 nan 8.370 nan 0.000 0.494 195 I N 2.914 123.525 120.570 0.069 0.000 2.700 195 I HA -0.252 3.916 4.170 -0.003 0.000 0.261 195 I C 1.340 177.480 176.117 0.037 0.000 1.219 195 I CA 1.019 62.352 61.300 0.054 0.000 1.463 195 I CB 0.127 38.160 38.000 0.054 0.000 1.092 195 I HN 0.396 nan 8.210 nan 0.000 0.452 196 D N 1.497 121.917 120.400 0.034 0.000 2.355 196 D HA -0.061 4.577 4.640 -0.003 0.000 0.218 196 D C 1.251 177.567 176.300 0.026 0.000 1.004 196 D CA 1.094 55.108 54.000 0.023 0.000 0.880 196 D CB -0.399 40.411 40.800 0.017 0.000 0.911 196 D HN 0.398 nan 8.370 nan 0.000 0.528 197 E N -1.710 118.510 120.200 0.034 0.000 2.735 197 E HA -0.232 4.116 4.350 -0.003 0.000 0.261 197 E C 0.350 176.963 176.600 0.021 0.000 1.137 197 E CA 1.660 58.077 56.400 0.029 0.000 0.754 197 E CB -2.641 27.074 29.700 0.025 0.000 1.352 197 E HN 1.045 nan 8.360 nan 0.000 0.430 198 E N -0.857 119.357 120.200 0.023 0.000 2.229 198 E HA 0.661 5.010 4.350 -0.003 0.000 0.283 198 E C 1.848 178.456 176.600 0.015 0.000 1.030 198 E CA 0.700 57.110 56.400 0.017 0.000 0.836 198 E CB 0.181 29.891 29.700 0.017 0.000 1.068 198 E HN 2.070 nan 8.360 nan 0.000 0.401 199 G N 2.576 111.380 108.800 0.007 0.000 2.596 199 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.304 199 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.304 199 G C 0.178 175.073 174.900 -0.009 0.000 1.189 199 G CA 0.402 45.502 45.100 0.000 0.000 0.986 199 G HN 0.777 nan 8.290 nan 0.000 0.548 200 K N 2.771 123.159 120.400 -0.019 0.000 2.257 200 K HA 0.267 4.585 4.320 -0.003 0.000 0.270 200 K C 1.220 177.774 176.600 -0.077 0.000 1.098 200 K CA 0.234 56.490 56.287 -0.052 0.000 0.943 200 K CB 1.473 33.933 32.500 -0.067 0.000 1.316 200 K HN 0.789 nan 8.250 nan 0.000 0.447 201 E N 2.196 122.360 120.200 -0.060 0.000 2.447 201 E HA -0.047 4.302 4.350 -0.003 0.000 0.195 201 E C 0.185 176.737 176.600 -0.080 0.000 1.028 201 E CA 0.115 56.505 56.400 -0.017 0.000 0.876 201 E CB 0.394 30.109 29.700 0.026 0.000 0.885 201 E HN 0.234 nan 8.360 nan 0.000 0.500 202 R N 0.784 121.160 120.500 -0.206 0.000 2.349 202 R HA 0.206 4.544 4.340 -0.003 0.000 0.299 202 R C -0.687 175.341 176.300 -0.453 0.000 1.027 202 R CA -0.220 55.770 56.100 -0.183 0.000 0.958 202 R CB 0.595 30.839 30.300 -0.093 0.000 1.047 202 R HN 0.115 nan 8.270 nan 0.000 0.468 203 H N 1.821 120.900 119.070 0.015 0.000 2.771 203 H HA 0.222 4.776 4.556 -0.003 0.000 0.361 203 H C -0.834 174.510 175.328 0.026 0.000 1.108 203 H CA -0.759 55.295 56.048 0.010 0.000 1.201 203 H CB 2.364 32.124 29.762 -0.003 0.000 1.681 203 H HN 0.536 nan 8.280 nan 0.000 0.534 204 T N 5.132 119.757 114.554 0.118 0.000 2.767 204 T HA 0.465 4.813 4.350 -0.003 0.000 0.288 204 T C -0.191 174.563 174.700 0.090 0.000 0.963 204 T CA -0.639 61.514 62.100 0.090 0.000 1.019 204 T CB 0.119 69.010 68.868 0.037 0.000 0.923 204 T HN 0.330 nan 8.240 nan 0.000 0.468 205 L N 0.445 121.735 121.223 0.112 0.000 2.540 205 L HA 0.747 5.085 4.340 -0.003 0.000 0.256 205 L C 0.200 177.150 176.870 0.135 0.000 1.001 205 L CA -1.380 53.513 54.840 0.088 0.000 0.843 205 L CB 0.752 42.841 42.059 0.051 0.000 1.436 205 L HN 0.541 nan 8.230 nan 0.000 0.410 206 S N -0.363 115.393 115.700 0.094 0.000 2.573 206 S HA 0.289 4.757 4.470 -0.003 0.000 0.277 206 S C 1.009 175.743 174.600 0.224 0.000 1.346 206 S CA 0.247 58.516 58.200 0.115 0.000 1.034 206 S CB 0.766 64.008 63.200 0.070 0.000 0.879 206 S HN 0.919 nan 8.310 nan 0.000 0.528 207 R N 1.633 122.287 120.500 0.257 0.000 2.127 207 R HA -0.126 4.212 4.340 -0.003 0.000 0.238 207 R C 2.467 178.941 176.300 0.291 0.000 1.134 207 R CA 1.661 57.987 56.100 0.376 0.000 0.975 207 R CB -0.255 30.206 30.300 0.268 0.000 0.865 207 R HN 0.881 nan 8.270 nan 0.000 0.447 208 R N -0.278 120.339 120.500 0.195 0.000 2.280 208 R HA -0.055 4.284 4.340 -0.003 0.000 0.207 208 R C 0.986 177.405 176.300 0.198 0.000 1.043 208 R CA 0.989 57.194 56.100 0.175 0.000 1.006 208 R CB -0.131 30.245 30.300 0.126 0.000 0.885 208 R HN 0.146 nan 8.270 nan 0.000 0.467 209 R N 0.949 121.535 120.500 0.143 0.000 2.391 209 R HA 0.240 4.578 4.340 -0.003 0.000 0.249 209 R C -0.722 175.645 176.300 0.112 0.000 0.957 209 R CA -0.079 56.029 56.100 0.013 0.000 1.093 209 R CB 0.977 31.198 30.300 -0.133 0.000 1.156 209 R HN -0.036 nan 8.270 nan 0.000 0.526 210 V N 1.652 121.724 119.914 0.264 0.000 2.577 210 V HA 0.383 4.501 4.120 -0.003 0.000 0.303 210 V C -0.579 175.624 176.094 0.183 0.000 1.042 210 V CA -0.732 61.679 62.300 0.185 0.000 0.872 210 V CB 2.350 34.123 31.823 -0.083 0.000 0.998 210 V HN 0.096 nan 8.190 nan 0.000 0.423 211 I N 6.851 127.486 120.570 0.108 0.000 2.382 211 I HA 0.416 4.584 4.170 -0.003 0.000 0.286 211 I C -2.516 173.571 176.117 -0.050 0.000 1.002 211 I CA -2.124 59.151 61.300 -0.040 0.000 1.135 211 I CB 2.248 40.090 38.000 -0.263 0.000 1.288 211 I HN 0.397 nan 8.210 nan 0.000 0.448 212 P HA 0.157 nan 4.420 nan 0.000 0.268 212 P C -0.417 176.877 177.300 -0.010 0.000 1.204 212 P CA -0.102 63.016 63.100 0.031 0.000 0.768 212 P CB 0.487 32.262 31.700 0.125 0.000 0.842 213 L N 4.751 125.982 121.223 0.012 0.000 2.464 213 L HA 0.295 4.634 4.340 -0.003 0.000 0.264 213 L C -1.773 175.090 176.870 -0.011 0.000 1.199 213 L CA -2.065 52.789 54.840 0.025 0.000 0.818 213 L CB -0.360 41.749 42.059 0.083 0.000 1.102 213 L HN 0.222 nan 8.230 nan 0.000 0.473 214 P HA 0.033 nan 4.420 nan 0.000 0.269 214 P C -0.534 176.713 177.300 -0.089 0.000 1.209 214 P CA -0.032 63.061 63.100 -0.012 0.000 0.776 214 P CB 0.580 32.309 31.700 0.048 0.000 0.876 215 Q N 0.374 120.065 119.800 -0.181 0.000 2.352 215 Q HA 0.098 4.436 4.340 -0.003 0.000 0.212 215 Q C -0.107 175.449 176.000 -0.739 0.000 0.888 215 Q CA 0.591 56.084 55.803 -0.517 0.000 0.934 215 Q CB 0.419 28.664 28.738 -0.823 0.000 1.093 215 Q HN 0.576 nan 8.270 nan 0.000 0.523 216 W N 1.097 122.403 121.300 0.010 0.000 2.864 216 W HA 0.419 5.078 4.660 -0.001 0.000 0.343 216 W C -0.355 176.188 176.519 0.041 0.000 1.109 216 W CA -0.957 56.424 57.345 0.059 0.000 1.192 216 W CB 1.061 30.605 29.460 0.140 0.000 1.426 216 W HN -0.246 nan 8.180 nan 0.000 0.529 217 K N 1.514 122.078 120.400 0.274 0.000 2.350 217 K HA 0.408 4.726 4.320 -0.003 0.000 0.279 217 K C 0.220 176.949 176.600 0.215 0.000 1.027 217 K CA -0.205 56.191 56.287 0.182 0.000 0.969 217 K CB 0.877 33.446 32.500 0.115 0.000 0.954 217 K HN 0.420 nan 8.250 nan 0.000 0.474 218 A N 2.963 125.865 122.820 0.137 0.000 2.366 218 A HA 0.067 4.385 4.320 -0.003 0.000 0.272 218 A C -0.039 177.582 177.584 0.063 0.000 1.135 218 A CA -0.496 51.606 52.037 0.108 0.000 0.804 218 A CB 0.116 19.145 19.000 0.047 0.000 1.064 218 A HN 0.718 nan 8.150 nan 0.000 0.499 219 N N 3.196 121.936 118.700 0.068 0.000 2.405 219 N HA 0.224 4.962 4.740 -0.003 0.000 0.260 219 N C -1.961 173.548 175.510 -0.002 0.000 1.152 219 N CA -2.114 50.948 53.050 0.019 0.000 0.948 219 N CB 1.028 39.517 38.487 0.003 0.000 1.111 219 N HN 0.195 nan 8.380 nan 0.000 0.485 220 P HA -0.113 nan 4.420 nan 0.000 0.219 220 P C 0.473 177.757 177.300 -0.026 0.000 1.146 220 P CA 1.293 64.373 63.100 -0.034 0.000 0.808 220 P CB 0.376 32.044 31.700 -0.052 0.000 0.779 221 E N -1.203 118.982 120.200 -0.025 0.000 2.107 221 E HA -0.105 4.244 4.350 -0.003 0.000 0.191 221 E C 1.752 178.338 176.600 -0.023 0.000 0.982 221 E CA 1.830 58.214 56.400 -0.025 0.000 0.809 221 E CB -0.312 29.371 29.700 -0.028 0.000 0.756 221 E HN 0.405 nan 8.360 nan 0.000 0.459 222 T N -2.615 111.927 114.554 -0.020 0.000 3.018 222 T HA 0.075 4.423 4.350 -0.003 0.000 0.246 222 T C 0.671 175.373 174.700 0.003 0.000 1.026 222 T CA 0.045 62.134 62.100 -0.019 0.000 1.081 222 T CB 0.353 69.197 68.868 -0.040 0.000 0.970 222 T HN -0.148 nan 8.240 nan 0.000 0.475 223 D N 2.388 122.797 120.400 0.015 0.000 2.739 223 D HA 0.214 4.852 4.640 -0.003 0.000 0.335 223 D C -1.999 174.300 176.300 -0.001 0.000 1.216 223 D CA -1.194 52.821 54.000 0.025 0.000 0.808 223 D CB 1.723 42.573 40.800 0.083 0.000 1.121 223 D HN 0.250 nan 8.370 nan 0.000 0.499 224 P HA -0.147 nan 4.420 nan 0.000 0.223 224 P C 1.404 178.686 177.300 -0.030 0.000 1.151 224 P CA 0.901 63.989 63.100 -0.020 0.000 0.787 224 P CB 0.368 32.057 31.700 -0.018 0.000 0.788 225 E N 0.832 121.011 120.200 -0.034 0.000 2.401 225 E HA -0.112 4.237 4.350 -0.003 0.000 0.199 225 E C 1.307 177.855 176.600 -0.087 0.000 1.023 225 E CA 1.147 57.516 56.400 -0.052 0.000 0.859 225 E CB -0.988 28.684 29.700 -0.047 0.000 0.780 225 E HN 0.209 nan 8.360 nan 0.000 0.523 226 A N 1.024 123.794 122.820 -0.084 0.000 2.415 226 A HA 0.379 4.697 4.320 -0.003 0.000 0.248 226 A C 0.590 178.086 177.584 -0.146 0.000 1.299 226 A CA -0.390 51.571 52.037 -0.128 0.000 0.899 226 A CB -0.064 18.880 19.000 -0.093 0.000 0.997 226 A HN 0.131 nan 8.150 nan 0.000 0.506 227 L N -0.318 120.842 121.223 -0.106 0.000 2.334 227 L HA 0.531 4.869 4.340 -0.003 0.000 0.276 227 L C -0.669 176.172 176.870 -0.048 0.000 1.014 227 L CA -1.042 53.789 54.840 -0.015 0.000 0.815 227 L CB 1.432 43.521 42.059 0.048 0.000 1.268 227 L HN 0.201 nan 8.230 nan 0.000 0.428 228 F N 1.496 121.578 119.950 0.221 0.000 2.572 228 F HA 0.103 4.628 4.527 -0.002 0.000 0.370 228 F C 0.873 176.753 175.800 0.133 0.000 1.103 228 F CA 0.102 58.154 58.000 0.085 0.000 1.286 228 F CB 0.244 39.173 39.000 -0.119 0.000 1.105 228 F HN 0.405 nan 8.300 nan 0.000 0.583 229 Q N 1.713 121.656 119.800 0.238 0.000 2.195 229 Q HA 0.229 4.567 4.340 -0.003 0.000 0.250 229 Q C -0.233 175.827 176.000 0.099 0.000 0.988 229 Q CA -1.157 54.729 55.803 0.139 0.000 0.911 229 Q CB 1.251 30.032 28.738 0.072 0.000 1.258 229 Q HN 0.516 nan 8.270 nan 0.000 0.475 230 K N 1.471 121.900 120.400 0.049 0.000 2.530 230 K HA -0.157 4.161 4.320 -0.003 0.000 0.280 230 K C -0.226 176.370 176.600 -0.007 0.000 1.004 230 K CA 0.669 56.956 56.287 0.001 0.000 1.071 230 K CB 0.284 32.758 32.500 -0.044 0.000 0.876 230 K HN 0.464 nan 8.250 nan 0.000 0.487 231 E N 0.181 120.366 120.200 -0.025 0.000 4.028 231 E HA -0.266 4.082 4.350 -0.003 0.000 0.343 231 E C -0.486 176.095 176.600 -0.031 0.000 0.700 231 E CA 0.970 57.347 56.400 -0.038 0.000 1.288 231 E CB -1.227 28.452 29.700 -0.035 0.000 1.677 231 E HN 0.840 nan 8.360 nan 0.000 0.424 232 Q N 0.597 120.387 119.800 -0.017 0.000 2.332 232 Q HA 0.309 4.647 4.340 -0.003 0.000 0.263 232 Q C -0.173 175.773 176.000 -0.089 0.000 0.979 232 Q CA -0.351 55.441 55.803 -0.019 0.000 0.885 232 Q CB 0.532 29.300 28.738 0.049 0.000 1.218 232 Q HN 0.136 nan 8.270 nan 0.000 0.405 233 L N 5.591 126.764 121.223 -0.083 0.000 2.360 233 L HA 0.343 4.682 4.340 -0.003 0.000 0.276 233 L C -0.838 175.895 176.870 -0.227 0.000 1.121 233 L CA 0.165 54.938 54.840 -0.111 0.000 0.845 233 L CB 0.853 42.880 42.059 -0.053 0.000 1.143 233 L HN 0.482 nan 8.230 nan 0.000 0.452 234 V N 2.946 122.682 119.914 -0.296 0.000 3.167 234 V HA 0.603 4.722 4.120 -0.003 0.000 0.310 234 V C -0.685 175.236 176.094 -0.289 0.000 1.207 234 V CA -1.150 60.879 62.300 -0.451 0.000 1.059 234 V CB 1.911 33.287 31.823 -0.744 0.000 1.079 234 V HN 0.619 nan 8.190 nan 0.000 0.446 235 L N 1.976 123.016 121.223 -0.304 0.000 2.282 235 L HA 0.887 5.225 4.340 -0.003 0.000 0.288 235 L C 0.172 177.071 176.870 0.048 0.000 1.033 235 L CA -0.347 54.414 54.840 -0.131 0.000 0.807 235 L CB 1.487 43.342 42.059 -0.339 0.000 1.209 235 L HN 1.076 nan 8.230 nan 0.000 0.423 236 A N 3.640 126.616 122.820 0.259 0.000 2.414 236 A HA 0.635 4.953 4.320 -0.003 0.000 0.306 236 A C -1.178 176.695 177.584 0.481 0.000 1.054 236 A CA -0.638 51.597 52.037 0.331 0.000 0.724 236 A CB 1.584 20.586 19.000 0.004 0.000 1.267 236 A HN 0.546 nan 8.150 nan 0.000 0.418 237 L N 1.996 123.307 121.223 0.146 0.000 2.418 237 L HA 0.247 4.585 4.340 -0.003 0.000 0.274 237 L C -0.368 176.587 176.870 0.142 0.000 1.135 237 L CA 0.247 54.942 54.840 -0.243 0.000 0.870 237 L CB -0.171 41.533 42.059 -0.592 0.000 1.154 237 L HN 0.640 nan 8.230 nan 0.000 0.462 238 Y N 7.600 127.895 120.300 -0.007 0.000 2.442 238 Y HA 0.264 4.813 4.550 -0.003 0.000 0.330 238 Y C -1.899 173.910 175.900 -0.152 0.000 1.129 238 Y CA -1.854 56.100 58.100 -0.243 0.000 1.365 238 Y CB 0.424 38.653 38.460 -0.386 0.000 1.233 238 Y HN 0.593 nan 8.280 nan 0.000 0.529 239 P HA -0.076 nan 4.420 nan 0.000 0.264 239 P C -0.737 176.488 177.300 -0.126 0.000 1.183 239 P CA 0.787 63.733 63.100 -0.256 0.000 0.763 239 P CB 0.444 31.960 31.700 -0.307 0.000 0.807 240 Q N -1.913 117.843 119.800 -0.073 0.000 2.460 240 Q HA -0.172 4.166 4.340 -0.003 0.000 0.248 240 Q C 0.332 176.331 176.000 -0.003 0.000 0.847 240 Q CA 1.791 57.576 55.803 -0.030 0.000 1.214 240 Q CB -2.622 26.110 28.738 -0.010 0.000 1.523 240 Q HN 0.747 nan 8.270 nan 0.000 0.602 241 T N -4.609 109.940 114.554 -0.009 0.000 2.888 241 T HA 0.647 4.996 4.350 -0.003 0.000 0.288 241 T C 0.721 175.361 174.700 -0.100 0.000 1.063 241 T CA 0.089 62.188 62.100 -0.002 0.000 1.010 241 T CB 2.131 71.061 68.868 0.103 0.000 1.214 241 T HN 0.131 nan 8.240 nan 0.000 0.533 242 T N -1.758 112.739 114.554 -0.095 0.000 3.266 242 T HA 0.400 4.748 4.350 -0.003 0.000 0.278 242 T C 0.071 174.672 174.700 -0.165 0.000 1.010 242 T CA -0.546 61.456 62.100 -0.164 0.000 0.909 242 T CB -1.145 67.670 68.868 -0.088 0.000 1.122 242 T HN 0.644 nan 8.240 nan 0.000 0.536 243 C N 1.305 120.513 119.300 -0.153 0.000 2.411 243 C HA 0.749 5.207 4.460 -0.003 0.000 0.330 243 C C -0.382 174.420 174.990 -0.314 0.000 1.224 243 C CA -1.077 57.826 59.018 -0.192 0.000 1.770 243 C CB 0.125 27.746 27.740 -0.199 0.000 2.297 243 C HN 0.593 nan 8.230 nan 0.000 0.507 244 F N 1.887 121.708 119.950 -0.216 0.000 2.399 244 F HA 0.618 5.144 4.527 -0.003 0.000 0.334 244 F C 0.031 175.647 175.800 -0.307 0.000 1.097 244 F CA -0.023 57.932 58.000 -0.075 0.000 1.076 244 F CB 0.745 39.740 39.000 -0.008 0.000 1.162 244 F HN 0.511 nan 8.300 nan 0.000 0.495 245 Y N -0.040 120.516 120.300 0.427 0.000 2.615 245 Y HA 0.501 5.049 4.550 -0.003 0.000 0.341 245 Y C -0.259 175.829 175.900 0.312 0.000 1.089 245 Y CA -1.622 56.685 58.100 0.345 0.000 1.049 245 Y CB 1.389 40.041 38.460 0.321 0.000 1.296 245 Y HN 0.330 nan 8.280 nan 0.000 0.470 246 R N 1.287 122.016 120.500 0.381 0.000 2.570 246 R HA 0.597 4.935 4.340 -0.003 0.000 0.277 246 R C -0.679 175.724 176.300 0.173 0.000 1.039 246 R CA 0.190 56.407 56.100 0.195 0.000 1.065 246 R CB 0.239 30.627 30.300 0.147 0.000 0.964 246 R HN 0.715 nan 8.270 nan 0.000 0.428 247 A N 3.139 125.954 122.820 -0.009 0.000 2.610 247 A HA 0.537 4.855 4.320 -0.003 0.000 0.291 247 A C -1.401 176.110 177.584 -0.122 0.000 1.086 247 A CA -0.798 51.159 52.037 -0.134 0.000 0.677 247 A CB 1.297 19.929 19.000 -0.615 0.000 1.278 247 A HN 0.529 nan 8.150 nan 0.000 0.414 248 L N 1.767 122.938 121.223 -0.087 0.000 2.325 248 L HA 0.448 4.786 4.340 -0.003 0.000 0.278 248 L C -0.362 176.431 176.870 -0.127 0.000 1.023 248 L CA -0.972 53.806 54.840 -0.103 0.000 0.811 248 L CB 1.395 43.396 42.059 -0.097 0.000 1.249 248 L HN 0.519 nan 8.230 nan 0.000 0.431 249 I N 2.073 122.577 120.570 -0.109 0.000 2.598 249 I HA -0.076 4.092 4.170 -0.003 0.000 0.284 249 I C 0.981 177.113 176.117 0.024 0.000 1.140 249 I CA 0.468 61.745 61.300 -0.038 0.000 1.420 249 I CB 0.591 38.599 38.000 0.014 0.000 1.387 249 I HN 0.716 nan 8.210 nan 0.000 0.553 250 H N 5.736 124.784 119.070 -0.037 0.000 2.418 250 H HA 0.457 5.011 4.556 -0.003 0.000 0.300 250 H C 0.104 175.437 175.328 0.009 0.000 1.041 250 H CA 0.962 56.990 56.048 -0.033 0.000 1.364 250 H CB 0.723 30.461 29.762 -0.040 0.000 1.439 250 H HN 0.683 nan 8.280 nan 0.000 0.540 251 A N 0.926 123.768 122.820 0.038 0.000 2.465 251 A HA 0.442 4.760 4.320 -0.003 0.000 0.292 251 A C -2.870 174.781 177.584 0.111 0.000 1.041 251 A CA -1.457 50.577 52.037 -0.004 0.000 0.718 251 A CB 1.328 20.301 19.000 -0.045 0.000 1.266 251 A HN 0.161 nan 8.150 nan 0.000 0.403 252 P HA 0.385 nan 4.420 nan 0.000 0.274 252 P C -2.731 174.478 177.300 -0.151 0.000 1.237 252 P CA -1.273 61.830 63.100 0.004 0.000 0.793 252 P CB -0.109 31.628 31.700 0.062 0.000 0.977 253 P HA 0.099 nan 4.420 nan 0.000 0.268 253 P C 0.509 177.734 177.300 -0.125 0.000 1.205 253 P CA 0.225 63.197 63.100 -0.213 0.000 0.771 253 P CB 0.637 32.175 31.700 -0.270 0.000 0.858 254 Q N 1.203 120.955 119.800 -0.078 0.000 2.373 254 Q HA 0.108 4.446 4.340 -0.003 0.000 0.210 254 Q C 0.594 176.566 176.000 -0.047 0.000 0.913 254 Q CA 0.801 56.571 55.803 -0.054 0.000 0.911 254 Q CB 0.558 29.273 28.738 -0.038 0.000 1.040 254 Q HN 0.540 nan 8.270 nan 0.000 0.521 255 R N 0.100 120.571 120.500 -0.048 0.000 2.832 255 R HA 0.269 4.608 4.340 -0.003 0.000 0.271 255 R C -1.882 174.393 176.300 -0.041 0.000 0.996 255 R CA -1.997 54.081 56.100 -0.037 0.000 0.977 255 R CB 0.726 31.010 30.300 -0.027 0.000 1.168 255 R HN -0.246 nan 8.270 nan 0.000 0.482 256 P HA -0.227 nan 4.420 nan 0.000 0.217 256 P C 0.993 178.283 177.300 -0.017 0.000 1.148 256 P CA 1.565 64.653 63.100 -0.020 0.000 0.834 256 P CB 0.273 31.965 31.700 -0.012 0.000 0.783 257 Q N -0.915 118.875 119.800 -0.016 0.000 2.319 257 Q HA 0.082 4.420 4.340 -0.003 0.000 0.202 257 Q C 0.439 176.431 176.000 -0.014 0.000 0.896 257 Q CA 0.388 56.186 55.803 -0.009 0.000 0.942 257 Q CB -0.756 27.981 28.738 -0.001 0.000 1.083 257 Q HN 0.238 nan 8.270 nan 0.000 0.510 258 D N 1.277 121.656 120.400 -0.035 0.000 2.264 258 D HA 0.295 4.933 4.640 -0.003 0.000 0.249 258 D C -0.674 175.592 176.300 -0.057 0.000 1.070 258 D CA -0.496 53.481 54.000 -0.039 0.000 0.912 258 D CB 1.174 41.944 40.800 -0.050 0.000 1.193 258 D HN 0.288 nan 8.370 nan 0.000 0.427 259 D N 0.436 120.827 120.400 -0.015 0.000 2.360 259 D HA 0.048 4.686 4.640 -0.003 0.000 0.242 259 D C 0.057 176.341 176.300 -0.028 0.000 1.184 259 D CA 0.088 54.101 54.000 0.020 0.000 0.930 259 D CB 0.251 41.101 40.800 0.084 0.000 1.161 259 D HN 0.245 nan 8.370 nan 0.000 0.447 260 Y N 0.084 120.423 120.300 0.066 0.000 2.480 260 Y HA 0.086 4.634 4.550 -0.003 0.000 0.338 260 Y C 1.261 177.191 175.900 0.049 0.000 1.220 260 Y CA 0.376 58.512 58.100 0.059 0.000 1.430 260 Y CB 0.644 39.142 38.460 0.063 0.000 1.311 260 Y HN 0.037 nan 8.280 nan 0.000 0.575 261 S N 2.874 118.707 115.700 0.221 0.000 2.442 261 S HA 0.675 5.143 4.470 -0.003 0.000 0.297 261 S C -0.973 173.714 174.600 0.145 0.000 1.131 261 S CA -0.696 57.606 58.200 0.169 0.000 1.092 261 S CB -0.073 63.255 63.200 0.214 0.000 0.998 261 S HN 0.588 nan 8.310 nan 0.000 0.478 262 V N 3.803 123.733 119.914 0.026 0.000 3.001 262 V HA 0.703 4.821 4.120 -0.003 0.000 0.314 262 V C -1.194 174.814 176.094 -0.142 0.000 1.099 262 V CA -1.091 61.141 62.300 -0.113 0.000 0.989 262 V CB 1.720 33.334 31.823 -0.348 0.000 1.040 262 V HN 0.777 nan 8.190 nan 0.000 0.434 263 L N 3.250 124.387 121.223 -0.143 0.000 2.277 263 L HA 0.543 4.882 4.340 -0.003 0.000 0.284 263 L C -0.720 176.168 176.870 0.029 0.000 1.028 263 L CA -0.174 54.645 54.840 -0.035 0.000 0.835 263 L CB 0.980 43.009 42.059 -0.050 0.000 1.215 263 L HN 0.578 nan 8.230 nan 0.000 0.425 264 F N 1.359 121.397 119.950 0.147 0.000 2.471 264 F HA 0.127 4.652 4.527 -0.002 0.000 0.353 264 F C 1.212 177.085 175.800 0.122 0.000 1.113 264 F CA -0.176 57.922 58.000 0.164 0.000 1.262 264 F CB 0.565 39.687 39.000 0.202 0.000 1.146 264 F HN 0.439 nan 8.300 nan 0.000 0.578 265 E N 1.953 122.286 120.200 0.222 0.000 2.376 265 E HA 0.060 4.408 4.350 -0.003 0.000 0.266 265 E C -0.894 175.696 176.600 -0.017 0.000 1.009 265 E CA 0.316 56.663 56.400 -0.088 0.000 0.902 265 E CB 0.479 30.135 29.700 -0.073 0.000 0.972 265 E HN 0.342 nan 8.360 nan 0.000 0.439 266 D N 2.027 122.379 120.400 -0.081 0.000 2.354 266 D HA -0.002 4.636 4.640 -0.003 0.000 0.230 266 D C 0.453 176.780 176.300 0.045 0.000 1.361 266 D CA -0.255 53.760 54.000 0.026 0.000 0.992 266 D CB 0.892 41.804 40.800 0.187 0.000 1.409 266 D HN 0.414 nan 8.370 nan 0.000 0.573 267 T N -0.709 113.836 114.554 -0.016 0.000 3.072 267 T HA -0.109 4.240 4.350 -0.003 0.000 0.266 267 T C 1.677 176.371 174.700 -0.009 0.000 1.127 267 T CA 1.144 63.234 62.100 -0.016 0.000 1.107 267 T CB -0.116 68.730 68.868 -0.036 0.000 0.910 267 T HN 0.222 nan 8.240 nan 0.000 0.513 268 S N -0.398 115.288 115.700 -0.023 0.000 2.547 268 S HA 0.068 4.536 4.470 -0.003 0.000 0.235 268 S C 0.034 174.486 174.600 -0.246 0.000 0.980 268 S CA -0.419 57.703 58.200 -0.131 0.000 0.941 268 S CB -0.825 62.262 63.200 -0.190 0.000 0.763 268 S HN 0.638 nan 8.310 nan 0.000 0.532 269 Y N 0.353 120.640 120.300 -0.021 0.000 2.361 269 Y HA 0.677 5.225 4.550 -0.003 0.000 0.332 269 Y C 1.446 177.346 175.900 -0.001 0.000 1.101 269 Y CA -0.502 57.598 58.100 0.002 0.000 1.137 269 Y CB 1.248 39.724 38.460 0.027 0.000 1.207 269 Y HN 0.075 nan 8.280 nan 0.000 0.463 270 A N 1.273 124.177 122.820 0.140 0.000 1.978 270 A HA -0.220 4.098 4.320 -0.003 0.000 0.220 270 A C 1.524 179.168 177.584 0.100 0.000 1.170 270 A CA 2.109 54.198 52.037 0.087 0.000 0.636 270 A CB -0.513 18.526 19.000 0.067 0.000 0.810 270 A HN 0.861 nan 8.150 nan 0.000 0.448 271 D N -2.513 117.974 120.400 0.146 0.000 2.340 271 D HA 0.290 4.928 4.640 -0.003 0.000 0.217 271 D C 1.101 177.494 176.300 0.154 0.000 1.081 271 D CA 0.767 54.856 54.000 0.149 0.000 0.842 271 D CB -0.605 40.291 40.800 0.159 0.000 0.934 271 D HN 0.794 nan 8.370 nan 0.000 0.511 272 G N -0.468 108.378 108.800 0.077 0.000 2.143 272 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.249 272 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.249 272 G C -0.433 174.204 174.900 -0.438 0.000 0.981 272 G CA 0.302 45.316 45.100 -0.143 0.000 0.665 272 G HN 0.409 nan 8.290 nan 0.000 0.528 273 Y N 0.482 120.795 120.300 0.022 0.000 2.492 273 Y HA 0.613 5.162 4.550 -0.003 0.000 0.346 273 Y C 0.733 176.413 175.900 -0.367 0.000 0.997 273 Y CA -0.453 57.600 58.100 -0.078 0.000 1.025 273 Y CB 1.826 40.240 38.460 -0.076 0.000 1.263 273 Y HN 0.426 nan 8.280 nan 0.000 0.454 274 S N 3.178 118.798 115.700 -0.134 0.000 2.589 274 S HA 0.419 4.887 4.470 -0.003 0.000 0.265 274 S C -2.474 171.913 174.600 -0.355 0.000 1.342 274 S CA -1.078 56.882 58.200 -0.400 0.000 1.005 274 S CB 0.530 63.790 63.200 0.100 0.000 0.909 274 S HN 0.414 nan 8.310 nan 0.000 0.555 275 P HA 0.271 nan 4.420 nan 0.000 0.271 275 P C -2.757 174.461 177.300 -0.137 0.000 1.244 275 P CA -1.470 61.513 63.100 -0.195 0.000 0.793 275 P CB -1.325 30.312 31.700 -0.105 0.000 0.984 276 P HA 0.121 nan 4.420 nan 0.000 0.263 276 P C -0.528 176.742 177.300 -0.050 0.000 1.195 276 P CA 0.896 63.883 63.100 -0.188 0.000 0.762 276 P CB 0.110 31.600 31.700 -0.350 0.000 0.799 277 L N 3.672 124.906 121.223 0.019 0.000 2.342 277 L HA 0.435 4.774 4.340 -0.003 0.000 0.271 277 L C 0.399 177.315 176.870 0.076 0.000 1.008 277 L CA -0.970 53.904 54.840 0.057 0.000 0.818 277 L CB 1.609 43.744 42.059 0.126 0.000 1.296 277 L HN 0.209 nan 8.230 nan 0.000 0.427 278 N N 1.569 120.307 118.700 0.064 0.000 2.444 278 N HA 0.454 5.192 4.740 -0.003 0.000 0.271 278 N C -0.981 174.600 175.510 0.118 0.000 1.069 278 N CA -0.148 52.954 53.050 0.088 0.000 0.965 278 N CB 1.884 40.409 38.487 0.064 0.000 1.092 278 N HN 0.180 nan 8.380 nan 0.000 0.476 279 V N 0.996 121.012 119.914 0.169 0.000 2.623 279 V HA 0.595 4.713 4.120 -0.003 0.000 0.304 279 V C 0.216 176.474 176.094 0.273 0.000 1.054 279 V CA -1.272 61.160 62.300 0.220 0.000 0.882 279 V CB 1.562 33.521 31.823 0.227 0.000 1.002 279 V HN 0.746 nan 8.190 nan 0.000 0.424 280 A N 2.989 125.971 122.820 0.270 0.000 2.406 280 A HA 0.294 4.612 4.320 -0.003 0.000 0.243 280 A C 1.132 178.860 177.584 0.241 0.000 1.082 280 A CA 0.040 52.200 52.037 0.204 0.000 0.786 280 A CB 0.210 19.291 19.000 0.135 0.000 1.029 280 A HN 0.941 nan 8.150 nan 0.000 0.495 281 Q N -0.030 119.886 119.800 0.194 0.000 2.152 281 Q HA -0.226 4.112 4.340 -0.003 0.000 0.206 281 Q C 2.070 178.154 176.000 0.141 0.000 0.985 281 Q CA 1.958 57.930 55.803 0.282 0.000 0.863 281 Q CB -0.141 28.702 28.738 0.175 0.000 0.904 281 Q HN 0.778 nan 8.270 nan 0.000 0.422 282 R N -0.200 120.238 120.500 -0.104 0.000 2.152 282 R HA -0.159 4.180 4.340 -0.003 0.000 0.232 282 R C 0.479 176.640 176.300 -0.232 0.000 1.117 282 R CA 1.173 57.081 56.100 -0.320 0.000 0.981 282 R CB 0.180 30.043 30.300 -0.729 0.000 0.870 282 R HN 0.242 nan 8.270 nan 0.000 0.451 283 Y N -1.210 119.219 120.300 0.215 0.000 2.681 283 Y HA 0.316 4.864 4.550 -0.003 0.000 0.267 283 Y C -0.635 175.442 175.900 0.295 0.000 1.166 283 Y CA -0.774 57.486 58.100 0.267 0.000 1.209 283 Y CB 0.912 39.436 38.460 0.107 0.000 1.161 283 Y HN -0.245 nan 8.280 nan 0.000 0.534 284 V N 2.077 122.168 119.914 0.295 0.000 2.407 284 V HA 0.637 4.755 4.120 -0.003 0.000 0.291 284 V C -0.104 176.021 176.094 0.050 0.000 1.018 284 V CA -1.034 61.309 62.300 0.072 0.000 0.842 284 V CB 1.455 33.136 31.823 -0.235 0.000 0.996 284 V HN 0.035 nan 8.190 nan 0.000 0.426 285 V N 2.046 121.889 119.914 -0.119 0.000 3.158 285 V HA 1.008 5.126 4.120 -0.003 0.000 0.311 285 V C 0.348 176.240 176.094 -0.336 0.000 1.181 285 V CA -1.065 61.158 62.300 -0.129 0.000 1.054 285 V CB 1.782 33.475 31.823 -0.217 0.000 1.085 285 V HN 1.054 nan 8.190 nan 0.000 0.446 286 A N 0.092 122.829 122.820 -0.139 0.000 2.540 286 A HA 0.283 4.601 4.320 -0.003 0.000 0.239 286 A C 0.513 177.918 177.584 -0.298 0.000 1.061 286 A CA 0.530 52.474 52.037 -0.154 0.000 0.758 286 A CB -0.250 18.736 19.000 -0.023 0.000 0.991 286 A HN 1.742 nan 8.150 nan 0.000 0.502 287 C N 4.441 123.586 119.300 -0.258 0.000 2.459 287 C HA 0.310 4.768 4.460 -0.003 0.000 0.358 287 C C 0.845 175.726 174.990 -0.182 0.000 1.162 287 C CA -0.621 58.250 59.018 -0.244 0.000 1.559 287 C CB -1.401 26.240 27.740 -0.166 0.000 2.132 287 C HN 0.642 nan 8.230 nan 0.000 0.536 288 K N 3.311 123.545 120.400 -0.276 0.000 2.570 288 K HA 0.203 4.521 4.320 -0.003 0.000 0.210 288 K C -0.007 176.655 176.600 0.103 0.000 1.048 288 K CA 0.150 56.378 56.287 -0.097 0.000 1.167 288 K CB 0.274 32.706 32.500 -0.114 0.000 0.892 288 K HN 0.716 nan 8.250 nan 0.000 0.480 289 E N 1.925 122.161 120.200 0.060 0.000 2.185 289 E HA 0.294 4.642 4.350 -0.003 0.000 0.261 289 E C -2.659 174.014 176.600 0.122 0.000 0.879 289 E CA -2.614 53.912 56.400 0.211 0.000 0.756 289 E CB 1.360 31.223 29.700 0.272 0.000 1.152 289 E HN -0.115 nan 8.360 nan 0.000 0.416 290 P HA 0.208 nan 4.420 nan 0.000 0.272 290 P C -0.433 176.914 177.300 0.078 0.000 1.230 290 P CA -0.303 62.845 63.100 0.080 0.000 0.788 290 P CB 0.327 32.068 31.700 0.069 0.000 0.949 291 K N 0.000 120.436 120.400 0.060 0.000 2.780 291 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 291 K CA 0.000 56.320 56.287 0.055 0.000 0.838 291 K CB 0.000 32.525 32.500 0.042 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543