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 3l89_1_B DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGIKP PPNCQIVENT DTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKSA TIQLRLYFDS SGNLLTDESN LKIPLKNKSX XXXXXXXXSS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLVPL NISIMLNSRT DATA SEQUENCE ISSNVAYAIQ FEWNLNAKES PESNIATLTT SPFFFSYIRE DDN 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 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.165 176.117 0.081 0.000 1.063 131 I CA 0.000 61.321 61.300 0.035 0.000 1.566 131 I CB 0.000 38.043 38.000 0.071 0.000 1.214 132 N N 0.936 119.663 118.700 0.045 0.000 2.407 132 N HA 0.244 4.991 4.740 0.013 0.000 0.182 132 N C 0.562 176.169 175.510 0.162 0.000 1.079 132 N CA 1.541 54.623 53.050 0.053 0.000 0.882 132 N CB 1.178 39.643 38.487 -0.036 0.000 1.106 132 N HN 0.744 nan 8.380 nan 0.000 0.461 133 T N 0.974 115.535 114.554 0.012 0.000 2.829 133 T HA 0.488 4.846 4.350 0.013 0.000 0.280 133 T C -1.106 173.363 174.700 -0.384 0.000 0.999 133 T CA -0.455 61.557 62.100 -0.148 0.000 0.983 133 T CB 2.136 70.730 68.868 -0.456 0.000 0.968 133 T HN -0.126 nan 8.240 nan 0.000 0.446 134 L N 5.699 126.630 121.223 -0.487 0.000 2.343 134 L HA 0.847 5.195 4.340 0.013 0.000 0.278 134 L C -1.604 175.208 176.870 -0.096 0.000 0.996 134 L CA -0.358 54.126 54.840 -0.594 0.000 0.831 134 L CB 0.681 41.962 42.059 -1.296 0.000 1.232 134 L HN 0.814 nan 8.230 nan 0.000 0.413 135 W N 2.604 123.839 121.300 -0.108 0.000 3.018 135 W HA 0.609 5.274 4.660 0.009 0.000 0.382 135 W C 0.186 176.709 176.519 0.006 0.000 1.161 135 W CA -0.390 56.944 57.345 -0.018 0.000 1.144 135 W CB 0.094 29.545 29.460 -0.015 0.000 1.499 135 W HN 0.485 nan 8.180 nan 0.000 0.596 136 T N -1.051 113.580 114.554 0.129 0.000 3.065 136 T HA 0.468 4.826 4.350 0.013 0.000 0.252 136 T C 0.906 175.391 174.700 -0.357 0.000 1.099 136 T CA 0.797 62.866 62.100 -0.052 0.000 1.063 136 T CB -0.665 68.179 68.868 -0.039 0.000 0.948 136 T HN 2.010 nan 8.240 nan 0.000 0.506 137 G N 1.213 109.363 108.800 -1.084 0.000 2.692 137 G HA2 -0.055 3.913 3.960 0.013 0.000 0.686 137 G HA3 -0.055 3.913 3.960 0.013 0.000 0.686 137 G C -0.652 173.686 174.900 -0.936 0.000 1.243 137 G CA -0.756 43.492 45.100 -1.419 0.000 0.782 137 G HN 0.572 nan 8.290 nan 0.000 0.625 138 I N 1.078 121.114 120.570 -0.890 0.000 2.533 138 I HA 0.255 4.433 4.170 0.013 0.000 0.284 138 I C 1.022 176.976 176.117 -0.271 0.000 1.109 138 I CA 0.218 61.229 61.300 -0.482 0.000 1.412 138 I CB 0.968 38.757 38.000 -0.351 0.000 1.396 138 I HN 0.775 nan 8.210 nan 0.000 0.543 139 K N 3.827 124.117 120.400 -0.184 0.000 3.974 139 K HA -0.136 4.192 4.320 0.013 0.000 0.280 139 K C -2.448 174.081 176.600 -0.118 0.000 0.949 139 K CA 0.027 56.244 56.287 -0.117 0.000 0.817 139 K CB -1.121 31.326 32.500 -0.090 0.000 1.535 139 K HN 0.359 nan 8.250 nan 0.000 0.444 140 P HA 0.359 nan 4.420 nan 0.000 0.278 140 P C -2.448 174.807 177.300 -0.075 0.000 1.266 140 P CA -1.426 61.609 63.100 -0.108 0.000 0.807 140 P CB 0.427 32.059 31.700 -0.113 0.000 1.094 141 P HA 0.305 nan 4.420 nan 0.000 0.276 141 P C -2.527 174.746 177.300 -0.045 0.000 1.252 141 P CA -1.922 61.151 63.100 -0.046 0.000 0.802 141 P CB -1.248 30.430 31.700 -0.037 0.000 1.035 142 P HA -0.028 nan 4.420 nan 0.000 0.255 142 P C 0.081 177.361 177.300 -0.032 0.000 1.173 142 P CA 0.783 63.859 63.100 -0.040 0.000 0.780 142 P CB -0.376 31.303 31.700 -0.035 0.000 0.758 143 N N 1.824 120.504 118.700 -0.033 0.000 2.240 143 N HA 0.112 4.860 4.740 0.013 0.000 0.240 143 N C -0.688 174.814 175.510 -0.014 0.000 1.277 143 N CA -0.405 52.632 53.050 -0.022 0.000 0.873 143 N CB -0.516 37.956 38.487 -0.025 0.000 1.222 143 N HN 0.357 nan 8.380 nan 0.000 0.507 144 C N -1.872 117.418 119.300 -0.018 0.000 3.312 144 C HA 0.635 5.103 4.460 0.013 0.000 0.332 144 C C -1.541 173.444 174.990 -0.009 0.000 1.340 144 C CA -1.012 58.002 59.018 -0.006 0.000 1.265 144 C CB 1.170 28.910 27.740 0.000 0.000 1.563 144 C HN 0.243 nan 8.230 nan 0.000 0.471 145 Q N 0.855 120.658 119.800 0.004 0.000 2.322 145 Q HA 0.593 4.941 4.340 0.013 0.000 0.265 145 Q C 0.220 176.227 176.000 0.011 0.000 0.985 145 Q CA -0.429 55.376 55.803 0.003 0.000 0.849 145 Q CB 2.137 30.881 28.738 0.010 0.000 1.274 145 Q HN 0.751 nan 8.270 nan 0.000 0.449 146 I N 0.697 121.266 120.570 -0.002 0.000 3.616 146 I HA 0.071 4.249 4.170 0.013 0.000 0.296 146 I C 0.264 176.387 176.117 0.009 0.000 1.226 146 I CA 0.247 61.550 61.300 0.004 0.000 1.394 146 I CB 0.891 38.875 38.000 -0.028 0.000 1.171 146 I HN 0.296 nan 8.210 nan 0.000 0.442 147 V N 2.386 122.299 119.914 -0.001 0.000 2.509 147 V HA 0.300 4.428 4.120 0.013 0.000 0.284 147 V C 0.667 176.767 176.094 0.011 0.000 1.047 147 V CA -0.545 61.757 62.300 0.002 0.000 0.952 147 V CB 0.892 32.711 31.823 -0.007 0.000 0.988 147 V HN 0.411 nan 8.190 nan 0.000 0.469 148 E N 3.224 123.434 120.200 0.016 0.000 2.414 148 E HA 0.143 4.501 4.350 0.013 0.000 0.263 148 E C 0.573 177.180 176.600 0.012 0.000 1.000 148 E CA -0.056 56.355 56.400 0.018 0.000 0.914 148 E CB -0.275 29.437 29.700 0.021 0.000 0.948 148 E HN 0.870 nan 8.360 nan 0.000 0.444 149 N N 0.460 119.168 118.700 0.013 0.000 2.681 149 N HA -0.127 4.621 4.740 0.013 0.000 0.259 149 N C -0.526 174.987 175.510 0.005 0.000 1.066 149 N CA 1.359 54.414 53.050 0.009 0.000 0.717 149 N CB -1.056 37.435 38.487 0.008 0.000 0.885 149 N HN 0.810 nan 8.380 nan 0.000 0.547 150 T N -0.991 113.566 114.554 0.005 0.000 2.888 150 T HA 0.611 4.969 4.350 0.013 0.000 0.288 150 T C -0.200 174.501 174.700 0.002 0.000 1.063 150 T CA -0.259 61.841 62.100 0.001 0.000 1.010 150 T CB 0.953 69.819 68.868 -0.003 0.000 1.214 150 T HN 0.236 nan 8.240 nan 0.000 0.533 151 D N -0.453 119.947 120.400 -0.001 0.000 2.539 151 D HA 0.210 4.858 4.640 0.013 0.000 0.232 151 D C -0.389 175.909 176.300 -0.003 0.000 1.256 151 D CA -0.094 53.905 54.000 -0.001 0.000 0.810 151 D CB 0.306 41.105 40.800 -0.001 0.000 1.090 151 D HN 0.396 nan 8.370 nan 0.000 0.519 152 T N 0.664 115.214 114.554 -0.006 0.000 2.864 152 T HA 0.324 4.682 4.350 0.013 0.000 0.299 152 T C -0.303 174.389 174.700 -0.013 0.000 1.011 152 T CA -0.833 61.261 62.100 -0.010 0.000 0.975 152 T CB 0.898 69.759 68.868 -0.012 0.000 0.962 152 T HN -0.131 nan 8.240 nan 0.000 0.448 153 N N 3.709 122.401 118.700 -0.013 0.000 2.294 153 N HA 0.011 4.759 4.740 0.013 0.000 0.263 153 N C 0.527 176.021 175.510 -0.027 0.000 1.281 153 N CA 0.267 53.306 53.050 -0.018 0.000 0.846 153 N CB 0.454 38.931 38.487 -0.018 0.000 1.061 153 N HN 0.742 nan 8.380 nan 0.000 0.478 154 D N -0.565 119.815 120.400 -0.033 0.000 2.513 154 D HA 0.207 4.855 4.640 0.013 0.000 0.222 154 D C 0.302 176.563 176.300 -0.065 0.000 1.210 154 D CA -0.446 53.526 54.000 -0.046 0.000 0.825 154 D CB -0.075 40.699 40.800 -0.044 0.000 1.037 154 D HN 0.392 nan 8.370 nan 0.000 0.506 155 G N -0.166 108.597 108.800 -0.063 0.000 2.638 155 G HA2 0.518 4.486 3.960 0.013 0.000 0.302 155 G HA3 0.518 4.486 3.960 0.013 0.000 0.302 155 G C -1.083 173.770 174.900 -0.079 0.000 1.365 155 G CA -1.010 44.038 45.100 -0.087 0.000 0.987 155 G HN -0.039 nan 8.290 nan 0.000 0.495 156 K N 1.645 121.987 120.400 -0.097 0.000 2.419 156 K HA 0.255 4.583 4.320 0.013 0.000 0.244 156 K C -0.812 175.731 176.600 -0.095 0.000 1.045 156 K CA -0.675 55.562 56.287 -0.084 0.000 1.004 156 K CB 1.666 34.119 32.500 -0.079 0.000 1.376 156 K HN 0.282 nan 8.250 nan 0.000 0.460 157 L N 2.562 123.738 121.223 -0.078 0.000 2.278 157 L HA 0.202 4.550 4.340 0.013 0.000 0.287 157 L C -0.534 176.312 176.870 -0.040 0.000 1.072 157 L CA 0.526 55.322 54.840 -0.073 0.000 0.819 157 L CB 1.012 43.040 42.059 -0.053 0.000 1.176 157 L HN 0.354 nan 8.230 nan 0.000 0.435 158 T N 6.914 121.459 114.554 -0.015 0.000 2.733 158 T HA 0.512 4.870 4.350 0.013 0.000 0.294 158 T C -0.676 174.100 174.700 0.126 0.000 0.956 158 T CA -0.114 62.012 62.100 0.043 0.000 0.987 158 T CB 0.529 69.456 68.868 0.099 0.000 0.920 158 T HN 0.477 nan 8.240 nan 0.000 0.470 159 L N 5.379 126.686 121.223 0.141 0.000 2.385 159 L HA 0.765 5.113 4.340 0.013 0.000 0.273 159 L C -1.315 175.742 176.870 0.312 0.000 0.990 159 L CA -0.651 54.334 54.840 0.241 0.000 0.821 159 L CB 1.886 44.072 42.059 0.211 0.000 1.279 159 L HN 0.402 nan 8.230 nan 0.000 0.412 160 V N 6.332 126.469 119.914 0.370 0.000 2.482 160 V HA 0.482 4.610 4.120 0.013 0.000 0.295 160 V C -0.462 175.773 176.094 0.234 0.000 1.026 160 V CA -0.496 62.008 62.300 0.340 0.000 0.856 160 V CB 1.585 33.581 31.823 0.290 0.000 1.001 160 V HN 0.603 nan 8.190 nan 0.000 0.424 161 L N 5.404 126.744 121.223 0.197 0.000 2.313 161 L HA 0.721 5.069 4.340 0.013 0.000 0.283 161 L C -0.729 176.248 176.870 0.178 0.000 1.013 161 L CA -0.771 54.166 54.840 0.162 0.000 0.816 161 L CB 2.000 44.214 42.059 0.257 0.000 1.236 161 L HN 0.344 nan 8.230 nan 0.000 0.419 162 V N 3.285 123.253 119.914 0.090 0.000 2.540 162 V HA 0.306 4.434 4.120 0.013 0.000 0.302 162 V C 0.072 176.155 176.094 -0.017 0.000 1.035 162 V CA -0.987 61.359 62.300 0.077 0.000 0.873 162 V CB 2.161 33.971 31.823 -0.023 0.000 0.992 162 V HN 0.639 nan 8.190 nan 0.000 0.428 163 K N 3.469 123.826 120.400 -0.071 0.000 2.368 163 K HA 0.279 4.607 4.320 0.013 0.000 0.282 163 K C -0.358 176.146 176.600 -0.160 0.000 1.035 163 K CA -0.009 56.130 56.287 -0.245 0.000 0.973 163 K CB 0.320 32.563 32.500 -0.427 0.000 0.957 163 K HN 0.569 nan 8.250 nan 0.000 0.474 164 N N 1.843 120.451 118.700 -0.155 0.000 2.664 164 N HA 0.193 4.941 4.740 0.013 0.000 0.268 164 N C -0.120 175.328 175.510 -0.102 0.000 1.222 164 N CA 0.806 53.786 53.050 -0.116 0.000 0.805 164 N CB 1.004 39.426 38.487 -0.108 0.000 1.399 164 N HN 0.765 nan 8.380 nan 0.000 0.547 165 G N 2.591 111.336 108.800 -0.092 0.000 2.591 165 G HA2 -0.300 3.668 3.960 0.013 0.000 0.298 165 G HA3 -0.300 3.668 3.960 0.013 0.000 0.298 165 G C 0.846 175.700 174.900 -0.076 0.000 1.195 165 G CA 0.330 45.386 45.100 -0.073 0.000 0.989 165 G HN 0.930 nan 8.290 nan 0.000 0.551 166 G N -0.158 108.608 108.800 -0.056 0.000 3.042 166 G HA2 0.516 4.484 3.960 0.013 0.000 0.212 166 G HA3 0.516 4.484 3.960 0.013 0.000 0.212 166 G C 0.645 175.523 174.900 -0.036 0.000 1.166 166 G CA 0.668 45.742 45.100 -0.044 0.000 0.767 166 G HN 0.605 nan 8.290 nan 0.000 0.546 167 L N -0.220 120.967 121.223 -0.061 0.000 2.304 167 L HA 0.644 4.991 4.340 0.013 0.000 0.268 167 L C -0.638 176.134 176.870 -0.163 0.000 1.010 167 L CA -1.151 53.644 54.840 -0.075 0.000 0.813 167 L CB 2.402 44.423 42.059 -0.063 0.000 1.315 167 L HN -0.246 nan 8.230 nan 0.000 0.445 168 V N 0.874 120.611 119.914 -0.294 0.000 2.540 168 V HA 0.365 4.493 4.120 0.013 0.000 0.302 168 V C -0.589 175.259 176.094 -0.410 0.000 1.035 168 V CA -0.829 61.233 62.300 -0.397 0.000 0.873 168 V CB 1.893 33.336 31.823 -0.632 0.000 0.992 168 V HN 0.623 nan 8.190 nan 0.000 0.428 169 N N 2.763 121.290 118.700 -0.289 0.000 2.479 169 N HA 0.625 5.373 4.740 0.013 0.000 0.285 169 N C 0.107 175.374 175.510 -0.405 0.000 1.075 169 N CA 0.009 52.877 53.050 -0.303 0.000 0.967 169 N CB 1.937 40.311 38.487 -0.188 0.000 1.137 169 N HN 0.900 nan 8.380 nan 0.000 0.472 170 G N 0.411 108.760 108.800 -0.750 0.000 2.448 170 G HA2 0.513 4.481 3.960 0.013 0.000 0.324 170 G HA3 0.513 4.481 3.960 0.013 0.000 0.324 170 G C -1.864 172.724 174.900 -0.519 0.000 1.203 170 G CA -0.287 44.106 45.100 -1.178 0.000 0.954 170 G HN 0.449 nan 8.290 nan 0.000 0.480 171 Y N 1.619 121.812 120.300 -0.179 0.000 2.361 171 Y HA 0.585 5.142 4.550 0.013 0.000 0.328 171 Y C -1.553 174.492 175.900 0.241 0.000 1.044 171 Y CA -1.177 57.002 58.100 0.131 0.000 1.085 171 Y CB 2.098 40.663 38.460 0.176 0.000 1.194 171 Y HN 0.629 nan 8.280 nan 0.000 0.438 172 V N 6.994 126.956 119.914 0.081 0.000 2.567 172 V HA 0.764 4.892 4.120 0.013 0.000 0.298 172 V C -1.406 174.723 176.094 0.059 0.000 1.047 172 V CA 0.268 62.668 62.300 0.166 0.000 0.880 172 V CB 1.592 33.581 31.823 0.276 0.000 1.009 172 V HN 0.958 nan 8.190 nan 0.000 0.429 173 S N 6.988 122.701 115.700 0.022 0.000 2.600 173 S HA 0.921 5.399 4.470 0.013 0.000 0.300 173 S C -1.306 173.237 174.600 -0.096 0.000 1.087 173 S CA -0.778 57.413 58.200 -0.015 0.000 0.965 173 S CB 2.051 65.229 63.200 -0.037 0.000 1.089 173 S HN 1.133 nan 8.310 nan 0.000 0.496 174 L N 1.856 122.923 121.223 -0.261 0.000 2.401 174 L HA 0.838 5.185 4.340 0.013 0.000 0.266 174 L C -1.573 175.126 176.870 -0.285 0.000 0.991 174 L CA -0.537 54.068 54.840 -0.392 0.000 0.818 174 L CB 2.089 43.623 42.059 -0.874 0.000 1.321 174 L HN 0.726 nan 8.230 nan 0.000 0.413 175 V N 2.900 122.683 119.914 -0.220 0.000 2.709 175 V HA 0.753 4.881 4.120 0.013 0.000 0.308 175 V C 0.389 176.383 176.094 -0.166 0.000 1.062 175 V CA -0.547 61.654 62.300 -0.164 0.000 0.901 175 V CB 1.621 33.380 31.823 -0.106 0.000 1.003 175 V HN 0.912 nan 8.190 nan 0.000 0.425 176 G N 1.906 110.608 108.800 -0.163 0.000 2.370 176 G HA2 0.480 4.448 3.960 0.013 0.000 0.272 176 G HA3 0.480 4.448 3.960 0.013 0.000 0.272 176 G C 0.405 175.240 174.900 -0.107 0.000 1.208 176 G CA -0.139 44.867 45.100 -0.157 0.000 0.856 176 G HN 0.558 nan 8.290 nan 0.000 0.500 177 V N 1.991 121.849 119.914 -0.093 0.000 2.743 177 V HA 0.061 4.189 4.120 0.013 0.000 0.237 177 V C 1.844 177.903 176.094 -0.058 0.000 1.113 177 V CA 1.215 63.474 62.300 -0.068 0.000 1.141 177 V CB -0.290 31.497 31.823 -0.059 0.000 0.873 177 V HN 0.819 nan 8.190 nan 0.000 0.486 178 S N 0.472 116.136 115.700 -0.060 0.000 2.608 178 S HA 0.072 4.550 4.470 0.013 0.000 0.261 178 S C 0.708 175.277 174.600 -0.051 0.000 1.314 178 S CA -0.131 58.039 58.200 -0.049 0.000 0.992 178 S CB 0.800 63.974 63.200 -0.045 0.000 0.935 178 S HN 0.328 nan 8.310 nan 0.000 0.564 179 D N 1.278 121.655 120.400 -0.039 0.000 2.103 179 D HA -0.038 4.610 4.640 0.013 0.000 0.199 179 D C 2.319 178.595 176.300 -0.041 0.000 0.978 179 D CA 2.070 56.049 54.000 -0.035 0.000 0.829 179 D CB -1.094 39.692 40.800 -0.023 0.000 0.981 179 D HN 0.867 nan 8.370 nan 0.000 0.464 180 T N -0.802 113.730 114.554 -0.037 0.000 2.759 180 T HA -0.135 4.223 4.350 0.013 0.000 0.269 180 T C 2.200 176.866 174.700 -0.056 0.000 1.042 180 T CA 1.032 63.111 62.100 -0.036 0.000 1.140 180 T CB -0.783 68.069 68.868 -0.026 0.000 0.864 180 T HN -0.041 nan 8.240 nan 0.000 0.455 181 V N 2.672 122.540 119.914 -0.076 0.000 2.358 181 V HA -0.082 4.045 4.120 0.013 0.000 0.246 181 V C 2.255 178.245 176.094 -0.173 0.000 1.047 181 V CA 1.612 63.839 62.300 -0.122 0.000 1.035 181 V CB -0.681 31.064 31.823 -0.130 0.000 0.658 181 V HN 0.502 nan 8.190 nan 0.000 0.452 182 N N -0.075 118.543 118.700 -0.136 0.000 2.515 182 N HA -0.051 4.697 4.740 0.013 0.000 0.191 182 N C 1.509 176.962 175.510 -0.096 0.000 1.182 182 N CA 0.528 53.495 53.050 -0.139 0.000 0.879 182 N CB 0.125 38.562 38.487 -0.083 0.000 0.984 182 N HN 0.612 nan 8.380 nan 0.000 0.453 183 Q N -0.589 119.164 119.800 -0.078 0.000 2.352 183 Q HA 0.261 4.609 4.340 0.013 0.000 0.212 183 Q C 1.635 177.628 176.000 -0.012 0.000 0.888 183 Q CA -0.087 55.698 55.803 -0.029 0.000 0.934 183 Q CB 0.323 29.051 28.738 -0.016 0.000 1.093 183 Q HN 0.369 nan 8.270 nan 0.000 0.523 184 M N -0.153 119.411 119.600 -0.060 0.000 2.202 184 M HA -0.131 4.357 4.480 0.013 0.000 0.262 184 M C 0.555 176.993 176.300 0.230 0.000 1.063 184 M CA 1.339 56.652 55.300 0.021 0.000 1.097 184 M CB -0.063 32.499 32.600 -0.063 0.000 1.382 184 M HN 0.107 nan 8.290 nan 0.000 0.413 185 F N 0.280 120.156 119.950 -0.123 0.000 2.663 185 F HA 0.102 4.637 4.527 0.014 0.000 0.299 185 F C 2.103 177.850 175.800 -0.088 0.000 1.143 185 F CA 0.325 58.225 58.000 -0.167 0.000 1.387 185 F CB -1.493 37.289 39.000 -0.363 0.000 1.019 185 F HN 0.186 nan 8.300 nan 0.000 0.523 186 T N -3.467 111.160 114.554 0.122 0.000 3.107 186 T HA 0.108 4.466 4.350 0.013 0.000 0.249 186 T C 0.747 175.473 174.700 0.043 0.000 1.096 186 T CA 0.063 62.204 62.100 0.069 0.000 1.012 186 T CB 0.223 69.120 68.868 0.049 0.000 0.977 186 T HN -0.084 nan 8.240 nan 0.000 0.527 187 Q N 0.978 120.805 119.800 0.045 0.000 2.193 187 Q HA 0.443 4.790 4.340 0.013 0.000 0.246 187 Q C 0.834 176.823 176.000 -0.018 0.000 0.959 187 Q CA -0.471 55.343 55.803 0.018 0.000 0.904 187 Q CB 1.694 30.449 28.738 0.029 0.000 1.238 187 Q HN 0.224 nan 8.270 nan 0.000 0.469 188 K N 0.193 120.580 120.400 -0.023 0.000 2.280 188 K HA -0.050 4.277 4.320 0.013 0.000 0.202 188 K C 0.500 177.057 176.600 -0.071 0.000 1.047 188 K CA 0.833 57.094 56.287 -0.043 0.000 0.942 188 K CB 0.251 32.735 32.500 -0.027 0.000 0.739 188 K HN 0.637 nan 8.250 nan 0.000 0.457 189 S N -1.175 114.493 115.700 -0.054 0.000 2.542 189 S HA 0.705 5.183 4.470 0.013 0.000 0.276 189 S C -1.199 173.396 174.600 -0.009 0.000 1.148 189 S CA -0.831 57.333 58.200 -0.060 0.000 0.886 189 S CB 2.157 65.333 63.200 -0.041 0.000 1.109 189 S HN 0.100 nan 8.310 nan 0.000 0.458 190 A N 1.113 123.941 122.820 0.013 0.000 2.567 190 A HA 0.985 5.312 4.320 0.013 0.000 0.289 190 A C -0.440 177.206 177.584 0.104 0.000 1.177 190 A CA -0.510 51.581 52.037 0.090 0.000 0.694 190 A CB 1.378 20.496 19.000 0.196 0.000 1.292 190 A HN 1.761 nan 8.150 nan 0.000 0.425 191 T N -0.091 114.534 114.554 0.118 0.000 3.041 191 T HA 0.620 4.978 4.350 0.013 0.000 0.321 191 T C -1.734 173.048 174.700 0.137 0.000 1.184 191 T CA -0.270 61.905 62.100 0.126 0.000 1.050 191 T CB 0.462 69.380 68.868 0.083 0.000 1.159 191 T HN 0.598 nan 8.240 nan 0.000 0.469 192 I N 4.120 124.807 120.570 0.195 0.000 2.466 192 I HA 0.460 4.638 4.170 0.013 0.000 0.289 192 I C -0.585 175.690 176.117 0.264 0.000 1.026 192 I CA -0.730 60.690 61.300 0.200 0.000 1.078 192 I CB 2.180 40.290 38.000 0.184 0.000 1.249 192 I HN 0.606 nan 8.210 nan 0.000 0.429 193 Q N 7.850 127.763 119.800 0.189 0.000 2.337 193 Q HA 0.548 4.896 4.340 0.013 0.000 0.264 193 Q C -2.078 174.018 176.000 0.160 0.000 1.007 193 Q CA -0.604 55.298 55.803 0.166 0.000 0.727 193 Q CB 1.645 30.440 28.738 0.094 0.000 1.256 193 Q HN 0.644 nan 8.270 nan 0.000 0.467 194 L N 4.886 126.244 121.223 0.225 0.000 2.296 194 L HA 0.637 4.985 4.340 0.013 0.000 0.286 194 L C -0.223 176.732 176.870 0.141 0.000 1.023 194 L CA -0.772 54.183 54.840 0.192 0.000 0.812 194 L CB 1.246 43.462 42.059 0.260 0.000 1.223 194 L HN 0.569 nan 8.230 nan 0.000 0.421 195 R N 4.481 124.995 120.500 0.022 0.000 2.534 195 R HA 0.731 5.079 4.340 0.013 0.000 0.301 195 R C -1.474 174.656 176.300 -0.283 0.000 0.961 195 R CA -0.823 55.178 56.100 -0.165 0.000 0.871 195 R CB 1.542 31.679 30.300 -0.272 0.000 1.170 195 R HN 0.505 nan 8.270 nan 0.000 0.446 196 L N 3.305 124.353 121.223 -0.291 0.000 2.307 196 L HA 0.524 4.872 4.340 0.013 0.000 0.284 196 L C -0.917 175.676 176.870 -0.462 0.000 1.023 196 L CA -1.167 53.503 54.840 -0.283 0.000 0.810 196 L CB 0.706 42.758 42.059 -0.012 0.000 1.231 196 L HN 0.555 nan 8.230 nan 0.000 0.423 197 Y N 1.922 122.107 120.300 -0.192 0.000 2.487 197 Y HA 0.672 5.229 4.550 0.011 0.000 0.337 197 Y C -0.367 175.333 175.900 -0.334 0.000 1.076 197 Y CA -0.610 57.451 58.100 -0.065 0.000 1.115 197 Y CB 1.903 40.365 38.460 0.003 0.000 1.235 197 Y HN 0.277 nan 8.280 nan 0.000 0.468 198 F N 0.295 120.450 119.950 0.340 0.000 2.599 198 F HA 0.339 4.873 4.527 0.012 0.000 0.311 198 F C -0.265 175.693 175.800 0.263 0.000 1.076 198 F CA -1.253 56.916 58.000 0.281 0.000 0.937 198 F CB 1.504 40.685 39.000 0.303 0.000 1.282 198 F HN 0.523 nan 8.300 nan 0.000 0.460 199 D N -0.718 119.913 120.400 0.385 0.000 2.440 199 D HA 0.145 4.792 4.640 0.013 0.000 0.269 199 D C 1.145 177.642 176.300 0.328 0.000 1.249 199 D CA -0.125 54.031 54.000 0.259 0.000 1.055 199 D CB 0.066 40.970 40.800 0.173 0.000 1.104 199 D HN 0.418 nan 8.370 nan 0.000 0.561 200 S N -1.429 114.400 115.700 0.216 0.000 2.507 200 S HA -0.100 4.378 4.470 0.013 0.000 0.235 200 S C 1.524 176.296 174.600 0.287 0.000 0.988 200 S CA 0.705 59.050 58.200 0.242 0.000 0.944 200 S CB -0.588 62.685 63.200 0.121 0.000 0.762 200 S HN 0.364 nan 8.310 nan 0.000 0.526 201 S N 0.596 116.434 115.700 0.229 0.000 2.478 201 S HA 0.431 4.909 4.470 0.013 0.000 0.222 201 S C 1.468 176.169 174.600 0.168 0.000 1.008 201 S CA 0.455 58.760 58.200 0.175 0.000 0.928 201 S CB -0.032 63.251 63.200 0.138 0.000 0.781 201 S HN 1.106 nan 8.310 nan 0.000 0.518 202 G N 1.953 110.893 108.800 0.233 0.000 2.138 202 G HA2 -0.165 3.803 3.960 0.013 0.000 0.193 202 G HA3 -0.165 3.803 3.960 0.013 0.000 0.193 202 G C -0.480 174.627 174.900 0.345 0.000 0.998 202 G CA -0.638 44.555 45.100 0.155 0.000 0.668 202 G HN 0.375 nan 8.290 nan 0.000 0.516 203 N N 0.248 119.177 118.700 0.382 0.000 2.430 203 N HA 0.487 5.235 4.740 0.013 0.000 0.292 203 N C 0.108 175.798 175.510 0.299 0.000 1.051 203 N CA -0.640 52.611 53.050 0.335 0.000 0.917 203 N CB 1.966 40.564 38.487 0.185 0.000 1.164 203 N HN 0.261 nan 8.380 nan 0.000 0.484 204 L N 2.291 123.594 121.223 0.132 0.000 2.559 204 L HA 0.028 4.375 4.340 0.013 0.000 0.274 204 L C -0.181 176.636 176.870 -0.088 0.000 1.205 204 L CA 0.463 55.163 54.840 -0.235 0.000 0.907 204 L CB -0.077 41.879 42.059 -0.171 0.000 1.153 204 L HN 0.404 nan 8.230 nan 0.000 0.490 205 L N 6.245 127.407 121.223 -0.102 0.000 2.375 205 L HA 0.084 4.432 4.340 0.013 0.000 0.276 205 L C 1.629 178.493 176.870 -0.010 0.000 1.162 205 L CA -0.102 54.733 54.840 -0.010 0.000 0.991 205 L CB -0.072 42.005 42.059 0.030 0.000 1.315 205 L HN 0.838 nan 8.230 nan 0.000 0.431 206 T N 0.102 114.650 114.554 -0.011 0.000 2.897 206 T HA -0.172 4.185 4.350 0.013 0.000 0.271 206 T C 1.329 176.037 174.700 0.013 0.000 1.084 206 T CA 1.817 63.914 62.100 -0.004 0.000 1.123 206 T CB -0.058 68.811 68.868 0.002 0.000 0.865 206 T HN 0.607 nan 8.240 nan 0.000 0.496 207 D N 0.603 121.012 120.400 0.015 0.000 2.123 207 D HA -0.068 4.580 4.640 0.013 0.000 0.200 207 D C 1.889 178.205 176.300 0.027 0.000 0.976 207 D CA 1.058 55.066 54.000 0.014 0.000 0.831 207 D CB -0.129 40.672 40.800 0.003 0.000 0.974 207 D HN 0.518 nan 8.370 nan 0.000 0.469 208 E N 0.678 120.902 120.200 0.039 0.000 2.318 208 E HA 0.055 4.413 4.350 0.013 0.000 0.193 208 E C 0.435 177.165 176.600 0.217 0.000 0.998 208 E CA 0.122 56.560 56.400 0.063 0.000 0.859 208 E CB 0.395 30.055 29.700 -0.066 0.000 0.812 208 E HN -0.013 nan 8.360 nan 0.000 0.492 209 S N 0.568 116.382 115.700 0.192 0.000 2.617 209 S HA 0.148 4.626 4.470 0.013 0.000 0.269 209 S C 0.529 175.178 174.600 0.081 0.000 1.292 209 S CA -0.535 57.754 58.200 0.148 0.000 1.010 209 S CB 0.972 64.184 63.200 0.020 0.000 0.944 209 S HN 0.182 nan 8.310 nan 0.000 0.536 210 N N -0.040 118.695 118.700 0.059 0.000 2.457 210 N HA 0.048 4.796 4.740 0.013 0.000 0.180 210 N C -0.128 175.403 175.510 0.036 0.000 1.050 210 N CA 0.138 53.219 53.050 0.052 0.000 0.906 210 N CB -0.021 38.504 38.487 0.063 0.000 0.968 210 N HN 0.321 nan 8.380 nan 0.000 0.445 211 L N 1.251 122.490 121.223 0.027 0.000 2.281 211 L HA 0.207 4.554 4.340 0.013 0.000 0.285 211 L C 0.300 177.174 176.870 0.007 0.000 1.074 211 L CA 0.070 54.922 54.840 0.019 0.000 0.817 211 L CB 0.853 42.927 42.059 0.026 0.000 1.168 211 L HN -0.152 nan 8.230 nan 0.000 0.434 212 K N 6.091 126.495 120.400 0.007 0.000 2.372 212 K HA 0.404 4.732 4.320 0.013 0.000 0.200 212 K C -0.551 176.052 176.600 0.006 0.000 1.022 212 K CA 0.314 56.605 56.287 0.006 0.000 1.125 212 K CB 0.119 32.622 32.500 0.006 0.000 0.855 212 K HN 0.540 nan 8.250 nan 0.000 0.524 213 I N 2.149 122.723 120.570 0.008 0.000 2.478 213 I HA 0.234 4.411 4.170 0.013 0.000 0.287 213 I C -2.522 173.612 176.117 0.027 0.000 1.042 213 I CA -2.432 58.877 61.300 0.014 0.000 1.067 213 I CB 2.244 40.250 38.000 0.009 0.000 1.233 213 I HN -0.247 nan 8.210 nan 0.000 0.431 214 P HA 0.115 nan 4.420 nan 0.000 0.267 214 P C -0.460 176.891 177.300 0.085 0.000 1.201 214 P CA -0.052 63.082 63.100 0.056 0.000 0.775 214 P CB 0.527 32.261 31.700 0.057 0.000 0.854 215 L N 1.784 123.083 121.223 0.126 0.000 2.466 215 L HA 0.393 4.741 4.340 0.013 0.000 0.257 215 L C 1.024 177.966 176.870 0.119 0.000 1.189 215 L CA -0.056 54.872 54.840 0.147 0.000 0.813 215 L CB 0.149 42.318 42.059 0.183 0.000 1.118 215 L HN 0.472 nan 8.230 nan 0.000 0.471 216 K N -0.127 120.364 120.400 0.152 0.000 2.532 216 K HA 0.436 4.764 4.320 0.013 0.000 0.265 216 K C -1.362 175.270 176.600 0.053 0.000 0.948 216 K CA -0.933 55.423 56.287 0.114 0.000 0.842 216 K CB 1.491 34.084 32.500 0.155 0.000 1.392 216 K HN 0.382 nan 8.250 nan 0.000 0.436 217 N N 1.139 119.807 118.700 -0.054 0.000 2.381 217 N HA 0.009 4.757 4.740 0.013 0.000 0.254 217 N C 0.158 175.529 175.510 -0.231 0.000 1.264 217 N CA -0.300 52.634 53.050 -0.194 0.000 0.942 217 N CB 1.151 39.562 38.487 -0.127 0.000 1.190 217 N HN 0.630 nan 8.380 nan 0.000 0.495 218 K N 0.473 120.597 120.400 -0.460 0.000 2.365 218 K HA -0.012 4.316 4.320 0.013 0.000 0.197 218 K C 1.031 177.532 176.600 -0.165 0.000 1.042 218 K CA -0.008 55.991 56.287 -0.480 0.000 0.987 218 K CB 0.060 32.047 32.500 -0.856 0.000 0.779 218 K HN 0.435 nan 8.250 nan 0.000 0.484 230 S N 0.631 116.406 115.700 0.125 0.000 2.556 230 S HA 0.083 4.561 4.470 0.013 0.000 0.216 230 S C 1.659 176.351 174.600 0.153 0.000 0.970 230 S CA 0.256 58.569 58.200 0.189 0.000 0.912 230 S CB 0.033 63.282 63.200 0.081 0.000 0.790 230 S HN 0.739 nan 8.310 nan 0.000 0.504 231 K N 2.509 122.936 120.400 0.045 0.000 2.127 231 K HA -0.158 4.170 4.320 0.013 0.000 0.208 231 K C 2.016 178.554 176.600 -0.104 0.000 1.047 231 K CA 1.442 57.677 56.287 -0.088 0.000 0.927 231 K CB -0.351 32.143 32.500 -0.009 0.000 0.716 231 K HN 0.342 nan 8.250 nan 0.000 0.450 232 A N -0.008 122.787 122.820 -0.041 0.000 2.076 232 A HA -0.120 4.208 4.320 0.013 0.000 0.220 232 A C 1.632 179.054 177.584 -0.270 0.000 1.160 232 A CA 1.243 53.174 52.037 -0.178 0.000 0.653 232 A CB -0.581 18.252 19.000 -0.277 0.000 0.801 232 A HN 0.404 nan 8.150 nan 0.000 0.455 233 F N -0.951 118.936 119.950 -0.105 0.000 2.619 233 F HA 0.191 4.727 4.527 0.014 0.000 0.293 233 F C 1.236 177.010 175.800 -0.044 0.000 1.119 233 F CA -0.007 57.956 58.000 -0.062 0.000 1.445 233 F CB -0.151 38.812 39.000 -0.063 0.000 1.119 233 F HN 0.028 nan 8.300 nan 0.000 0.573 234 M N 1.242 120.777 119.600 -0.107 0.000 2.240 234 M HA 0.127 4.615 4.480 0.013 0.000 0.317 234 M C -2.318 173.954 176.300 -0.047 0.000 1.087 234 M CA -2.069 53.039 55.300 -0.320 0.000 1.176 234 M CB -0.688 31.265 32.600 -1.078 0.000 1.439 234 M HN -0.274 nan 8.290 nan 0.000 0.452 235 P HA 0.082 nan 4.420 nan 0.000 0.276 235 P C -0.233 177.172 177.300 0.175 0.000 1.253 235 P CA -0.166 62.892 63.100 -0.070 0.000 0.766 235 P CB 0.444 31.950 31.700 -0.324 0.000 0.845 236 S N 2.744 118.540 115.700 0.161 0.000 2.599 236 S HA -0.056 4.422 4.470 0.013 0.000 0.303 236 S C 1.242 175.880 174.600 0.063 0.000 1.267 236 S CA 0.470 58.720 58.200 0.083 0.000 1.055 236 S CB -0.257 62.915 63.200 -0.047 0.000 0.790 236 S HN 0.445 nan 8.310 nan 0.000 0.500 237 T N 3.565 118.187 114.554 0.114 0.000 2.985 237 T HA -0.044 4.314 4.350 0.013 0.000 0.266 237 T C 2.012 176.716 174.700 0.006 0.000 1.076 237 T CA 1.380 63.530 62.100 0.083 0.000 1.135 237 T CB -0.386 68.547 68.868 0.109 0.000 0.890 237 T HN 0.914 nan 8.240 nan 0.000 0.480 238 T N 0.124 114.661 114.554 -0.028 0.000 3.014 238 T HA 0.309 4.667 4.350 0.013 0.000 0.263 238 T C 2.214 176.830 174.700 -0.141 0.000 1.078 238 T CA 0.631 62.697 62.100 -0.058 0.000 1.135 238 T CB -0.223 68.620 68.868 -0.042 0.000 0.895 238 T HN 0.298 nan 8.240 nan 0.000 0.480 239 A N 0.935 123.586 122.820 -0.282 0.000 1.878 239 A HA 0.303 4.630 4.320 0.013 0.000 0.213 239 A C 0.355 177.549 177.584 -0.651 0.000 1.192 239 A CA 0.256 51.947 52.037 -0.576 0.000 0.619 239 A CB -0.317 18.115 19.000 -0.948 0.000 0.837 239 A HN 0.608 nan 8.150 nan 0.000 0.446 240 Y N -0.116 120.148 120.300 -0.059 0.000 2.787 240 Y HA 0.443 5.001 4.550 0.012 0.000 0.352 240 Y C -2.830 172.966 175.900 -0.172 0.000 1.027 240 Y CA -3.868 54.157 58.100 -0.125 0.000 1.219 240 Y CB -0.053 38.292 38.460 -0.192 0.000 1.110 240 Y HN 0.106 nan 8.280 nan 0.000 0.614 241 P HA 0.006 nan 4.420 nan 0.000 0.271 241 P C -0.633 176.605 177.300 -0.104 0.000 1.244 241 P CA 0.002 63.089 63.100 -0.021 0.000 0.793 241 P CB 0.720 32.431 31.700 0.018 0.000 0.984 242 F N 0.941 120.893 119.950 0.003 0.000 2.361 242 F HA 0.314 4.849 4.527 0.013 0.000 0.364 242 F C 0.909 176.712 175.800 0.004 0.000 1.120 242 F CA 0.003 58.003 58.000 -0.000 0.000 1.102 242 F CB 0.269 39.258 39.000 -0.020 0.000 1.183 242 F HN 0.127 nan 8.300 nan 0.000 0.476 243 N N 0.696 119.489 118.700 0.155 0.000 2.492 243 N HA 0.305 5.053 4.740 0.013 0.000 0.289 243 N C 0.770 176.342 175.510 0.104 0.000 1.133 243 N CA -0.068 53.045 53.050 0.105 0.000 0.961 243 N CB 1.590 40.118 38.487 0.067 0.000 1.186 243 N HN 0.622 nan 8.380 nan 0.000 0.493 244 T N -3.157 111.440 114.554 0.072 0.000 2.978 244 T HA 0.196 4.554 4.350 0.013 0.000 0.248 244 T C 1.633 176.359 174.700 0.044 0.000 1.018 244 T CA 0.868 63.001 62.100 0.056 0.000 1.026 244 T CB -0.541 68.351 68.868 0.039 0.000 1.032 244 T HN 0.440 nan 8.240 nan 0.000 0.485 245 T N 2.627 117.206 114.554 0.041 0.000 2.673 245 T HA 0.313 4.671 4.350 0.013 0.000 0.248 245 T C 1.424 176.147 174.700 0.037 0.000 1.080 245 T CA 1.591 63.712 62.100 0.034 0.000 1.203 245 T CB -1.003 67.883 68.868 0.029 0.000 0.893 245 T HN 0.623 nan 8.240 nan 0.000 0.404 246 T N -1.264 113.315 114.554 0.041 0.000 2.864 246 T HA 0.655 5.013 4.350 0.013 0.000 0.276 246 T C -0.379 174.358 174.700 0.062 0.000 1.006 246 T CA -0.816 61.311 62.100 0.045 0.000 0.970 246 T CB 1.419 70.309 68.868 0.037 0.000 1.420 246 T HN 0.237 nan 8.240 nan 0.000 0.601 247 R N 0.994 121.539 120.500 0.075 0.000 2.587 247 R HA 0.269 4.616 4.340 0.013 0.000 0.283 247 R C -1.142 175.247 176.300 0.149 0.000 1.472 247 R CA -0.636 55.536 56.100 0.120 0.000 1.578 247 R CB 0.064 30.466 30.300 0.169 0.000 1.130 247 R HN 0.605 nan 8.270 nan 0.000 0.602 248 D N 0.755 121.219 120.400 0.107 0.000 3.046 248 D HA -0.117 4.531 4.640 0.013 0.000 0.213 248 D C 0.706 177.105 176.300 0.165 0.000 1.074 248 D CA 0.895 54.958 54.000 0.105 0.000 0.785 248 D CB 0.688 41.542 40.800 0.089 0.000 1.160 248 D HN 0.276 nan 8.370 nan 0.000 0.524 249 S N 2.293 118.051 115.700 0.097 0.000 2.469 249 S HA -0.162 4.316 4.470 0.013 0.000 0.238 249 S C 1.318 176.013 174.600 0.160 0.000 0.998 249 S CA 0.687 58.933 58.200 0.076 0.000 0.957 249 S CB -0.020 63.182 63.200 0.003 0.000 0.764 249 S HN 0.536 nan 8.310 nan 0.000 0.514 250 E N 1.204 121.490 120.200 0.143 0.000 2.478 250 E HA 0.006 4.364 4.350 0.013 0.000 0.198 250 E C 0.725 177.437 176.600 0.187 0.000 1.046 250 E CA 0.308 56.800 56.400 0.152 0.000 0.870 250 E CB -0.128 29.647 29.700 0.125 0.000 0.818 250 E HN 0.370 nan 8.360 nan 0.000 0.527 251 N N -0.488 118.315 118.700 0.171 0.000 2.254 251 N HA 0.049 4.796 4.740 0.013 0.000 0.190 251 N C -0.685 174.689 175.510 -0.227 0.000 1.107 251 N CA 0.240 53.284 53.050 -0.011 0.000 0.869 251 N CB 0.400 38.836 38.487 -0.084 0.000 0.983 251 N HN 0.133 nan 8.380 nan 0.000 0.487 252 Y N 0.131 120.311 120.300 -0.199 0.000 2.387 252 Y HA 0.488 5.046 4.550 0.014 0.000 0.330 252 Y C 0.414 176.105 175.900 -0.348 0.000 1.133 252 Y CA -0.843 57.050 58.100 -0.344 0.000 1.152 252 Y CB 1.589 39.846 38.460 -0.339 0.000 1.215 252 Y HN -0.256 nan 8.280 nan 0.000 0.466 253 I N 2.515 122.890 120.570 -0.325 0.000 2.412 253 I HA 0.339 4.517 4.170 0.013 0.000 0.296 253 I C -0.877 175.038 176.117 -0.338 0.000 0.987 253 I CA -0.621 60.562 61.300 -0.194 0.000 1.180 253 I CB 1.438 39.374 38.000 -0.107 0.000 1.340 253 I HN 0.636 nan 8.210 nan 0.000 0.455 254 H N 2.737 121.835 119.070 0.047 0.000 2.637 254 H HA 0.795 5.359 4.556 0.014 0.000 0.363 254 H C -0.007 175.322 175.328 0.002 0.000 1.131 254 H CA -0.466 55.565 56.048 -0.029 0.000 1.183 254 H CB 2.237 31.978 29.762 -0.035 0.000 1.637 254 H HN 0.796 nan 8.280 nan 0.000 0.531 255 G N 0.983 109.758 108.800 -0.040 0.000 2.561 255 G HA2 0.481 4.449 3.960 0.013 0.000 0.310 255 G HA3 0.481 4.449 3.960 0.013 0.000 0.310 255 G C -1.772 172.978 174.900 -0.251 0.000 1.292 255 G CA -0.689 44.374 45.100 -0.061 0.000 0.811 255 G HN 0.515 nan 8.290 nan 0.000 0.482 256 I N 0.710 121.175 120.570 -0.174 0.000 2.534 256 I HA 0.405 4.582 4.170 0.013 0.000 0.288 256 I C 0.313 176.263 176.117 -0.279 0.000 1.077 256 I CA -0.801 60.331 61.300 -0.280 0.000 1.051 256 I CB 1.845 39.696 38.000 -0.249 0.000 1.234 256 I HN 0.894 nan 8.210 nan 0.000 0.425 257 C N 3.669 122.760 119.300 -0.348 0.000 2.656 257 C HA 0.781 5.249 4.460 0.013 0.000 0.404 257 C C -0.846 173.869 174.990 -0.459 0.000 1.423 257 C CA -0.824 58.085 59.018 -0.181 0.000 1.784 257 C CB 1.244 29.041 27.740 0.095 0.000 2.093 257 C HN 0.634 nan 8.230 nan 0.000 0.492 258 Y N -1.324 119.040 120.300 0.107 0.000 2.545 258 Y HA 0.573 5.130 4.550 0.013 0.000 0.348 258 Y C -0.622 175.370 175.900 0.153 0.000 1.002 258 Y CA -0.649 57.516 58.100 0.108 0.000 1.039 258 Y CB 1.393 39.890 38.460 0.062 0.000 1.271 258 Y HN 0.827 nan 8.280 nan 0.000 0.467 259 Y N 2.911 123.324 120.300 0.188 0.000 2.352 259 Y HA 0.626 5.183 4.550 0.013 0.000 0.339 259 Y C -0.930 175.036 175.900 0.110 0.000 0.992 259 Y CA -1.329 56.863 58.100 0.153 0.000 1.100 259 Y CB 1.062 39.646 38.460 0.207 0.000 1.192 259 Y HN 0.589 nan 8.280 nan 0.000 0.458 260 M N 6.600 125.828 119.600 -0.621 0.000 2.108 260 M HA 0.214 4.702 4.480 0.013 0.000 0.354 260 M C 0.378 176.190 176.300 -0.813 0.000 1.229 260 M CA -0.690 54.301 55.300 -0.515 0.000 1.081 260 M CB 1.145 33.555 32.600 -0.316 0.000 1.606 260 M HN 0.873 nan 8.290 nan 0.000 0.467 261 T N -0.306 114.011 114.554 -0.396 0.000 2.734 261 T HA 0.066 4.424 4.350 0.013 0.000 0.314 261 T C 1.242 175.802 174.700 -0.233 0.000 1.057 261 T CA -0.028 61.949 62.100 -0.205 0.000 1.047 261 T CB 0.645 69.291 68.868 -0.370 0.000 0.991 261 T HN 0.779 nan 8.240 nan 0.000 0.540 262 S N 0.799 116.475 115.700 -0.041 0.000 2.388 262 S HA -0.057 4.420 4.470 0.013 0.000 0.223 262 S C 1.949 176.570 174.600 0.036 0.000 1.034 262 S CA 0.704 58.928 58.200 0.039 0.000 0.963 262 S CB -0.985 62.325 63.200 0.184 0.000 0.827 262 S HN 0.950 nan 8.310 nan 0.000 0.481 263 Y N 2.609 122.927 120.300 0.031 0.000 2.301 263 Y HA 0.310 4.868 4.550 0.013 0.000 0.295 263 Y C 1.525 177.432 175.900 0.012 0.000 1.119 263 Y CA 0.709 58.822 58.100 0.022 0.000 1.162 263 Y CB -0.468 38.009 38.460 0.029 0.000 1.046 263 Y HN 0.408 nan 8.280 nan 0.000 0.538 264 D N -1.240 118.923 120.400 -0.396 0.000 2.513 264 D HA 0.099 4.747 4.640 0.013 0.000 0.222 264 D C 0.538 176.714 176.300 -0.206 0.000 1.210 264 D CA -0.300 53.582 54.000 -0.197 0.000 0.825 264 D CB 0.044 40.782 40.800 -0.105 0.000 1.037 264 D HN 0.124 nan 8.370 nan 0.000 0.506 265 R N -0.101 120.251 120.500 -0.246 0.000 4.010 265 R HA -0.185 4.163 4.340 0.013 0.000 0.409 265 R C 0.465 176.663 176.300 -0.171 0.000 1.120 265 R CA 1.110 57.097 56.100 -0.187 0.000 1.244 265 R CB -3.367 26.862 30.300 -0.118 0.000 1.799 265 R HN 0.582 nan 8.270 nan 0.000 0.559 266 S N 0.498 116.085 115.700 -0.189 0.000 2.572 266 S HA 0.358 4.836 4.470 0.013 0.000 0.267 266 S C 0.534 175.090 174.600 -0.074 0.000 1.361 266 S CA -0.566 57.565 58.200 -0.115 0.000 1.009 266 S CB 0.927 64.068 63.200 -0.098 0.000 0.888 266 S HN 0.174 nan 8.310 nan 0.000 0.553 267 L N 1.215 122.427 121.223 -0.019 0.000 2.322 267 L HA 0.608 4.956 4.340 0.013 0.000 0.279 267 L C -0.521 176.434 176.870 0.142 0.000 1.036 267 L CA -0.365 54.509 54.840 0.056 0.000 0.807 267 L CB 1.761 43.824 42.059 0.006 0.000 1.226 267 L HN 0.633 nan 8.230 nan 0.000 0.433 268 V N 3.264 123.316 119.914 0.229 0.000 2.443 268 V HA 0.422 4.550 4.120 0.013 0.000 0.293 268 V C -2.370 173.821 176.094 0.162 0.000 1.021 268 V CA -1.711 60.692 62.300 0.172 0.000 0.848 268 V CB 1.770 33.666 31.823 0.121 0.000 0.998 268 V HN 0.578 nan 8.190 nan 0.000 0.424 269 P HA 0.297 nan 4.420 nan 0.000 0.271 269 P C -0.823 176.375 177.300 -0.169 0.000 1.220 269 P CA 0.124 63.132 63.100 -0.153 0.000 0.768 269 P CB 0.512 32.161 31.700 -0.085 0.000 0.848 270 L N 3.746 124.838 121.223 -0.218 0.000 2.322 270 L HA 0.397 4.745 4.340 0.013 0.000 0.281 270 L C 0.313 177.102 176.870 -0.134 0.000 1.014 270 L CA -0.888 53.898 54.840 -0.089 0.000 0.815 270 L CB 1.344 43.460 42.059 0.095 0.000 1.247 270 L HN 0.211 nan 8.230 nan 0.000 0.421 271 N N 3.070 121.709 118.700 -0.100 0.000 2.411 271 N HA 0.285 5.033 4.740 0.013 0.000 0.259 271 N C -0.583 174.807 175.510 -0.200 0.000 1.103 271 N CA -0.214 52.750 53.050 -0.144 0.000 0.954 271 N CB 1.155 39.583 38.487 -0.097 0.000 1.085 271 N HN 0.364 nan 8.380 nan 0.000 0.485 272 I N 1.527 121.868 120.570 -0.382 0.000 2.428 272 I HA 0.444 4.622 4.170 0.013 0.000 0.296 272 I C -0.280 175.530 176.117 -0.511 0.000 0.985 272 I CA -0.422 60.491 61.300 -0.645 0.000 1.260 272 I CB 0.995 38.369 38.000 -1.044 0.000 1.389 272 I HN 0.526 nan 8.210 nan 0.000 0.484 273 S N 7.422 122.833 115.700 -0.481 0.000 2.614 273 S HA 0.666 5.144 4.470 0.013 0.000 0.275 273 S C -1.004 173.310 174.600 -0.478 0.000 1.161 273 S CA -0.764 57.198 58.200 -0.397 0.000 0.969 273 S CB 0.746 63.856 63.200 -0.150 0.000 1.059 273 S HN 0.472 nan 8.310 nan 0.000 0.482 274 I N 3.934 124.178 120.570 -0.544 0.000 2.382 274 I HA 0.357 4.535 4.170 0.013 0.000 0.285 274 I C -0.132 175.559 176.117 -0.709 0.000 1.007 274 I CA -0.507 60.377 61.300 -0.692 0.000 1.142 274 I CB 1.660 39.181 38.000 -0.798 0.000 1.289 274 I HN 0.619 nan 8.210 nan 0.000 0.453 275 M N 7.394 126.538 119.600 -0.761 0.000 2.144 275 M HA 0.458 4.946 4.480 0.013 0.000 0.356 275 M C -1.262 174.607 176.300 -0.719 0.000 1.217 275 M CA -0.486 54.273 55.300 -0.901 0.000 1.087 275 M CB 0.885 32.901 32.600 -0.973 0.000 1.609 275 M HN 0.492 nan 8.290 nan 0.000 0.467 276 L N 6.244 127.046 121.223 -0.702 0.000 2.282 276 L HA 0.377 4.725 4.340 0.013 0.000 0.288 276 L C 0.448 177.020 176.870 -0.497 0.000 1.033 276 L CA -0.693 53.772 54.840 -0.625 0.000 0.807 276 L CB 0.936 42.477 42.059 -0.862 0.000 1.209 276 L HN 0.913 nan 8.230 nan 0.000 0.423 277 N N 1.537 119.953 118.700 -0.473 0.000 1.188 277 N HA -0.406 4.342 4.740 0.013 0.000 0.128 277 N C 1.090 176.143 175.510 -0.762 0.000 0.759 277 N CA 1.367 53.922 53.050 -0.825 0.000 0.905 277 N CB -0.937 36.906 38.487 -1.074 0.000 1.156 277 N HN 0.901 nan 8.380 nan 0.000 0.553 278 S N -1.541 113.617 115.700 -0.904 0.000 1.402 278 S HA -0.289 4.189 4.470 0.013 0.000 0.247 278 S C 0.107 174.716 174.600 0.017 0.000 0.661 278 S CA 2.185 60.194 58.200 -0.319 0.000 1.198 278 S CB -0.783 62.276 63.200 -0.233 0.000 1.282 278 S HN 0.858 nan 8.310 nan 0.000 0.501 279 R N 1.107 121.676 120.500 0.115 0.000 2.832 279 R HA 0.766 5.113 4.340 0.013 0.000 0.271 279 R C -0.657 175.919 176.300 0.461 0.000 0.996 279 R CA 0.411 56.672 56.100 0.269 0.000 0.977 279 R CB 1.838 32.228 30.300 0.150 0.000 1.168 279 R HN 0.339 nan 8.270 nan 0.000 0.482 280 T N 1.999 116.713 114.554 0.267 0.000 3.032 280 T HA 0.407 4.765 4.350 0.013 0.000 0.312 280 T C -0.085 174.586 174.700 -0.049 0.000 1.078 280 T CA -0.695 61.470 62.100 0.108 0.000 1.028 280 T CB 0.511 69.293 68.868 -0.142 0.000 1.091 280 T HN 0.595 nan 8.240 nan 0.000 0.457 281 I N 2.200 122.651 120.570 -0.197 0.000 3.877 281 I HA 0.602 4.780 4.170 0.013 0.000 0.332 281 I C 0.210 176.199 176.117 -0.214 0.000 1.525 281 I CA -0.630 60.553 61.300 -0.196 0.000 1.146 281 I CB 0.258 38.129 38.000 -0.215 0.000 1.137 281 I HN 0.406 nan 8.210 nan 0.000 0.424 282 S N 0.299 115.872 115.700 -0.211 0.000 2.552 282 S HA 0.264 4.742 4.470 0.013 0.000 0.272 282 S C 0.789 175.300 174.600 -0.149 0.000 1.150 282 S CA 0.095 58.192 58.200 -0.172 0.000 0.849 282 S CB 1.485 64.565 63.200 -0.199 0.000 1.113 282 S HN 0.336 nan 8.310 nan 0.000 0.458 283 S N 2.846 118.480 115.700 -0.111 0.000 2.447 283 S HA -0.076 4.402 4.470 0.013 0.000 0.233 283 S C 1.215 175.757 174.600 -0.097 0.000 1.006 283 S CA 0.975 59.114 58.200 -0.100 0.000 0.957 283 S CB -0.564 62.593 63.200 -0.071 0.000 0.773 283 S HN 0.692 nan 8.310 nan 0.000 0.507 284 N N 1.567 120.215 118.700 -0.086 0.000 2.300 284 N HA 0.079 4.827 4.740 0.013 0.000 0.179 284 N C 0.271 175.754 175.510 -0.045 0.000 1.016 284 N CA 0.403 53.422 53.050 -0.052 0.000 0.876 284 N CB -0.502 37.965 38.487 -0.034 0.000 0.979 284 N HN 0.314 nan 8.380 nan 0.000 0.432 285 V N 1.201 121.060 119.914 -0.092 0.000 2.585 285 V HA 0.233 4.361 4.120 0.013 0.000 0.296 285 V C 1.094 177.099 176.094 -0.150 0.000 1.035 285 V CA 0.265 62.533 62.300 -0.053 0.000 1.084 285 V CB 1.126 32.896 31.823 -0.089 0.000 0.953 285 V HN 0.254 nan 8.190 nan 0.000 0.483 286 A N 3.706 126.506 122.820 -0.033 0.000 2.377 286 A HA 0.519 4.847 4.320 0.013 0.000 0.209 286 A C -0.013 177.332 177.584 -0.398 0.000 1.359 286 A CA 0.147 52.022 52.037 -0.270 0.000 1.026 286 A CB 0.541 19.441 19.000 -0.166 0.000 1.224 286 A HN 0.695 nan 8.150 nan 0.000 0.528 287 Y N -1.445 119.107 120.300 0.419 0.000 2.552 287 Y HA 0.653 5.210 4.550 0.012 0.000 0.337 287 Y C -0.179 176.057 175.900 0.559 0.000 1.094 287 Y CA -0.622 57.761 58.100 0.473 0.000 1.028 287 Y CB 1.901 40.498 38.460 0.228 0.000 1.321 287 Y HN 0.287 nan 8.280 nan 0.000 0.456 288 A N 2.719 125.837 122.820 0.496 0.000 2.488 288 A HA 0.887 5.215 4.320 0.013 0.000 0.298 288 A C -1.770 175.812 177.584 -0.004 0.000 1.044 288 A CA -0.555 51.658 52.037 0.294 0.000 0.693 288 A CB 1.095 20.276 19.000 0.302 0.000 1.272 288 A HN 0.646 nan 8.150 nan 0.000 0.402 289 I N 1.391 121.933 120.570 -0.046 0.000 2.466 289 I HA 0.440 4.618 4.170 0.013 0.000 0.289 289 I C -0.359 175.528 176.117 -0.384 0.000 1.026 289 I CA -0.325 60.809 61.300 -0.276 0.000 1.078 289 I CB 2.212 40.116 38.000 -0.159 0.000 1.249 289 I HN 0.793 nan 8.210 nan 0.000 0.429 290 Q N 6.245 125.709 119.800 -0.559 0.000 2.325 290 Q HA 0.524 4.872 4.340 0.013 0.000 0.270 290 Q C -1.887 173.753 176.000 -0.600 0.000 1.020 290 Q CA -0.575 54.962 55.803 -0.443 0.000 0.785 290 Q CB 1.636 30.170 28.738 -0.340 0.000 1.259 290 Q HN 0.491 nan 8.270 nan 0.000 0.452 291 F N 2.035 121.838 119.950 -0.245 0.000 2.420 291 F HA 0.389 4.923 4.527 0.012 0.000 0.342 291 F C 0.200 175.790 175.800 -0.351 0.000 1.113 291 F CA -0.563 57.193 58.000 -0.407 0.000 1.059 291 F CB 1.622 40.376 39.000 -0.410 0.000 1.128 291 F HN 0.506 nan 8.300 nan 0.000 0.475 292 E N 4.144 124.146 120.200 -0.331 0.000 2.283 292 E HA 0.175 4.533 4.350 0.013 0.000 0.258 292 E C -1.592 174.864 176.600 -0.240 0.000 0.893 292 E CA -0.539 55.769 56.400 -0.153 0.000 0.798 292 E CB 0.979 30.631 29.700 -0.079 0.000 1.242 292 E HN 0.554 nan 8.360 nan 0.000 0.414 293 W N 3.113 124.423 121.300 0.017 0.000 2.376 293 W HA 0.402 5.069 4.660 0.012 0.000 0.322 293 W C 0.112 176.636 176.519 0.009 0.000 1.160 293 W CA -0.732 56.613 57.345 -0.000 0.000 1.218 293 W CB 1.478 30.956 29.460 0.030 0.000 1.205 293 W HN 0.426 nan 8.180 nan 0.000 0.559 294 N N 3.063 121.868 118.700 0.175 0.000 2.480 294 N HA 0.197 4.945 4.740 0.013 0.000 0.289 294 N C -1.534 173.986 175.510 0.017 0.000 1.073 294 N CA -0.578 52.523 53.050 0.084 0.000 0.885 294 N CB 2.411 40.910 38.487 0.020 0.000 1.421 294 N HN 0.183 nan 8.380 nan 0.000 0.503 295 L N 2.989 124.199 121.223 -0.021 0.000 2.312 295 L HA 0.496 4.844 4.340 0.013 0.000 0.281 295 L C -0.261 176.533 176.870 -0.127 0.000 1.070 295 L CA 0.022 54.755 54.840 -0.179 0.000 0.805 295 L CB 0.453 42.254 42.059 -0.429 0.000 1.174 295 L HN 0.625 nan 8.230 nan 0.000 0.434 296 N N 3.951 122.569 118.700 -0.136 0.000 2.812 296 N HA 0.644 5.392 4.740 0.013 0.000 0.262 296 N C -1.921 173.537 175.510 -0.088 0.000 1.241 296 N CA -0.125 52.870 53.050 -0.093 0.000 0.854 296 N CB 1.011 39.459 38.487 -0.065 0.000 1.506 296 N HN 0.898 nan 8.380 nan 0.000 0.576 297 A N 1.641 124.410 122.820 -0.084 0.000 2.556 297 A HA 0.653 4.981 4.320 0.013 0.000 0.294 297 A C 0.764 178.323 177.584 -0.041 0.000 1.091 297 A CA -0.060 51.939 52.037 -0.063 0.000 0.704 297 A CB 1.185 20.138 19.000 -0.078 0.000 1.300 297 A HN 0.648 nan 8.150 nan 0.000 0.406 298 K N 0.316 120.702 120.400 -0.024 0.000 2.160 298 K HA 0.012 4.340 4.320 0.013 0.000 0.206 298 K C 0.573 177.166 176.600 -0.012 0.000 1.047 298 K CA 2.332 58.611 56.287 -0.014 0.000 0.930 298 K CB -0.752 31.745 32.500 -0.005 0.000 0.720 298 K HN 1.074 nan 8.250 nan 0.000 0.450 299 E N -1.319 118.874 120.200 -0.011 0.000 2.413 299 E HA 0.417 4.775 4.350 0.013 0.000 0.277 299 E C -0.625 175.969 176.600 -0.011 0.000 0.958 299 E CA -0.418 55.979 56.400 -0.006 0.000 0.779 299 E CB 1.430 31.135 29.700 0.008 0.000 1.278 299 E HN 0.125 nan 8.360 nan 0.000 0.456 300 S N 1.047 116.743 115.700 -0.006 0.000 2.560 300 S HA 0.120 4.598 4.470 0.013 0.000 0.284 300 S C -1.707 172.910 174.600 0.028 0.000 1.327 300 S CA -0.633 57.561 58.200 -0.011 0.000 1.055 300 S CB 0.575 63.780 63.200 0.008 0.000 0.868 300 S HN 0.490 nan 8.310 nan 0.000 0.506 301 P HA 0.059 nan 4.420 nan 0.000 0.216 301 P C 0.152 177.604 177.300 0.254 0.000 1.153 301 P CA 1.172 64.338 63.100 0.109 0.000 0.844 301 P CB 0.135 31.830 31.700 -0.007 0.000 0.787 302 E N -1.279 119.040 120.200 0.199 0.000 2.235 302 E HA 0.277 4.635 4.350 0.013 0.000 0.265 302 E C 0.658 177.325 176.600 0.111 0.000 0.940 302 E CA -0.133 56.402 56.400 0.225 0.000 0.819 302 E CB 1.548 31.383 29.700 0.225 0.000 1.206 302 E HN -0.013 nan 8.360 nan 0.000 0.409 303 S N 0.300 116.039 115.700 0.064 0.000 2.524 303 S HA 0.117 4.595 4.470 0.013 0.000 0.222 303 S C 0.657 175.270 174.600 0.020 0.000 1.040 303 S CA -0.072 58.136 58.200 0.013 0.000 0.915 303 S CB 0.323 63.496 63.200 -0.044 0.000 0.831 303 S HN 0.348 nan 8.310 nan 0.000 0.492 304 N N 1.127 119.851 118.700 0.040 0.000 2.966 304 N HA 0.469 5.217 4.740 0.013 0.000 0.314 304 N C -0.859 174.682 175.510 0.052 0.000 1.397 304 N CA -1.168 51.904 53.050 0.036 0.000 0.776 304 N CB 1.609 40.112 38.487 0.026 0.000 1.576 304 N HN 0.408 nan 8.380 nan 0.000 0.592 305 I N -0.526 120.065 120.570 0.036 0.000 2.529 305 I HA 0.655 4.833 4.170 0.013 0.000 0.284 305 I C -0.595 175.549 176.117 0.045 0.000 1.082 305 I CA -0.325 60.993 61.300 0.029 0.000 1.406 305 I CB 0.677 38.681 38.000 0.007 0.000 1.405 305 I HN 0.502 nan 8.210 nan 0.000 0.548 306 A N 3.876 126.725 122.820 0.049 0.000 2.594 306 A HA 0.500 4.827 4.320 0.013 0.000 0.296 306 A C -0.262 177.355 177.584 0.055 0.000 1.061 306 A CA -0.645 51.436 52.037 0.073 0.000 0.689 306 A CB 1.072 20.159 19.000 0.145 0.000 1.280 306 A HN 0.739 nan 8.150 nan 0.000 0.406 307 T N 2.416 116.993 114.554 0.038 0.000 2.736 307 T HA 0.208 4.566 4.350 0.013 0.000 0.275 307 T C 0.499 175.225 174.700 0.043 0.000 0.962 307 T CA 0.490 62.592 62.100 0.003 0.000 1.214 307 T CB -0.706 68.155 68.868 -0.012 0.000 0.904 307 T HN 0.645 nan 8.240 nan 0.000 0.529 308 L N 5.471 126.662 121.223 -0.053 0.000 2.462 308 L HA 0.337 4.685 4.340 0.013 0.000 0.272 308 L C 0.208 177.046 176.870 -0.053 0.000 1.166 308 L CA 0.076 54.858 54.840 -0.097 0.000 0.880 308 L CB 0.259 42.012 42.059 -0.510 0.000 1.142 308 L HN 0.762 nan 8.230 nan 0.000 0.473 309 T N 0.278 114.891 114.554 0.099 0.000 3.011 309 T HA 0.386 4.744 4.350 0.013 0.000 0.303 309 T C -0.222 174.506 174.700 0.046 0.000 0.997 309 T CA -0.457 61.637 62.100 -0.009 0.000 1.007 309 T CB 1.318 70.164 68.868 -0.038 0.000 1.017 309 T HN 0.679 nan 8.240 nan 0.000 0.443 310 T N 0.546 115.047 114.554 -0.089 0.000 2.799 310 T HA 0.547 4.905 4.350 0.013 0.000 0.286 310 T C 0.579 175.294 174.700 0.025 0.000 0.973 310 T CA -0.575 61.505 62.100 -0.034 0.000 1.035 310 T CB 1.138 69.840 68.868 -0.277 0.000 0.932 310 T HN 0.911 nan 8.240 nan 0.000 0.469 311 S N 4.459 120.218 115.700 0.098 0.000 2.554 311 S HA 0.124 4.602 4.470 0.013 0.000 0.290 311 S C -2.281 172.330 174.600 0.019 0.000 1.309 311 S CA -0.823 57.427 58.200 0.084 0.000 1.047 311 S CB -0.624 62.686 63.200 0.183 0.000 0.828 311 S HN 0.661 nan 8.310 nan 0.000 0.509 312 P HA 0.164 nan 4.420 nan 0.000 0.263 312 P C -1.003 175.985 177.300 -0.520 0.000 1.195 312 P CA 0.064 62.927 63.100 -0.394 0.000 0.762 312 P CB 0.016 31.436 31.700 -0.468 0.000 0.799 313 F N 5.531 125.177 119.950 -0.506 0.000 2.426 313 F HA 0.536 5.071 4.527 0.013 0.000 0.348 313 F C -1.139 174.491 175.800 -0.283 0.000 1.124 313 F CA -1.362 56.385 58.000 -0.422 0.000 1.008 313 F CB 0.472 39.438 39.000 -0.057 0.000 1.139 313 F HN 0.127 nan 8.300 nan 0.000 0.452 314 F N 7.205 126.830 119.950 -0.542 0.000 2.397 314 F HA 0.646 5.180 4.527 0.012 0.000 0.331 314 F C -0.381 175.013 175.800 -0.676 0.000 1.090 314 F CA -0.859 56.859 58.000 -0.470 0.000 1.065 314 F CB 1.011 39.878 39.000 -0.223 0.000 1.184 314 F HN 0.467 nan 8.300 nan 0.000 0.499 315 F N -1.375 118.413 119.950 -0.269 0.000 2.789 315 F HA 0.873 5.407 4.527 0.012 0.000 0.319 315 F C -1.198 174.561 175.800 -0.068 0.000 1.168 315 F CA -1.325 56.550 58.000 -0.207 0.000 0.934 315 F CB 1.578 40.484 39.000 -0.156 0.000 1.375 315 F HN 0.287 nan 8.300 nan 0.000 0.480 316 S N -0.040 115.780 115.700 0.200 0.000 2.535 316 S HA 0.669 5.147 4.470 0.013 0.000 0.272 316 S C -2.001 172.718 174.600 0.198 0.000 1.149 316 S CA -0.769 57.447 58.200 0.026 0.000 0.888 316 S CB 1.787 64.971 63.200 -0.025 0.000 1.110 316 S HN 0.989 nan 8.310 nan 0.000 0.463 317 Y N -0.768 119.648 120.300 0.194 0.000 2.615 317 Y HA 0.749 5.307 4.550 0.012 0.000 0.341 317 Y C -1.071 174.970 175.900 0.235 0.000 1.089 317 Y CA -1.658 56.589 58.100 0.245 0.000 1.049 317 Y CB 0.368 38.935 38.460 0.178 0.000 1.296 317 Y HN 0.545 nan 8.280 nan 0.000 0.470 318 I N 4.436 125.350 120.570 0.573 0.000 2.452 318 I HA 0.257 4.435 4.170 0.013 0.000 0.287 318 I C 0.368 176.694 176.117 0.348 0.000 1.079 318 I CA -0.286 61.178 61.300 0.274 0.000 1.387 318 I CB 0.409 38.436 38.000 0.046 0.000 1.404 318 I HN 0.706 nan 8.210 nan 0.000 0.522 319 R N 4.333 124.962 120.500 0.216 0.000 2.532 319 R HA 0.481 4.828 4.340 0.013 0.000 0.272 319 R C -0.215 176.134 176.300 0.082 0.000 1.032 319 R CA -0.816 55.409 56.100 0.208 0.000 1.089 319 R CB 1.225 31.576 30.300 0.085 0.000 1.098 319 R HN 0.409 nan 8.270 nan 0.000 0.526 320 E N 0.642 120.881 120.200 0.065 0.000 2.451 320 E HA -0.020 4.338 4.350 0.013 0.000 0.256 320 E C -0.962 175.631 176.600 -0.013 0.000 1.294 320 E CA 0.368 56.791 56.400 0.037 0.000 1.005 320 E CB 0.528 30.249 29.700 0.036 0.000 0.990 320 E HN 0.771 nan 8.360 nan 0.000 0.505 321 D N 1.437 121.835 120.400 -0.003 0.000 2.826 321 D HA 0.060 4.708 4.640 0.013 0.000 0.239 321 D C -1.404 174.892 176.300 -0.006 0.000 1.329 321 D CA -0.660 53.324 54.000 -0.026 0.000 0.854 321 D CB -0.533 40.248 40.800 -0.031 0.000 1.494 321 D HN 0.399 nan 8.370 nan 0.000 0.540 322 D N 0.258 120.657 120.400 -0.000 0.000 2.472 322 D HA 0.222 4.870 4.640 0.013 0.000 0.248 322 D C 0.930 177.233 176.300 0.006 0.000 1.174 322 D CA 0.948 54.959 54.000 0.017 0.000 0.883 322 D CB -0.497 40.320 40.800 0.027 0.000 1.149 322 D HN 0.751 nan 8.370 nan 0.000 0.488 323 N N 0.000 118.706 118.700 0.010 0.000 1.763 323 N HA 0.000 4.748 4.740 0.013 0.000 0.220 323 N CA 0.000 53.062 53.050 0.020 0.000 0.885 323 N CB 0.000 38.498 38.487 0.018 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667