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 3l88_1_A DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGIKP PPNCQIVENT DTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKSA TIQLRLYFDS SGNLLTDESN LKIPLKNKSS XXXXXXXXSS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLVPL NISIMLNSRT DATA SEQUENCE ISSNVAYAIQ FEWNLNAKES PESNIATLTT SPFFFSYIRE D 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 0.000 176.161 176.117 0.074 0.000 1.063 131 I CA 0.000 61.316 61.300 0.027 0.000 1.566 131 I CB 0.000 38.033 38.000 0.055 0.000 1.214 132 N N 1.557 120.298 118.700 0.068 0.000 2.167 132 N HA 0.407 5.146 4.740 -0.000 0.000 0.234 132 N C -0.295 175.328 175.510 0.189 0.000 1.312 132 N CA 0.474 53.580 53.050 0.093 0.000 0.861 132 N CB 1.517 39.986 38.487 -0.029 0.000 1.217 132 N HN 0.702 nan 8.380 nan 0.000 0.504 133 T N 0.928 115.538 114.554 0.094 0.000 2.928 133 T HA 0.406 4.755 4.350 -0.000 0.000 0.296 133 T C -1.592 172.805 174.700 -0.504 0.000 1.000 133 T CA -0.402 61.585 62.100 -0.188 0.000 0.989 133 T CB 2.169 70.741 68.868 -0.494 0.000 1.005 133 T HN -0.092 nan 8.240 nan 0.000 0.442 134 L N 5.679 126.510 121.223 -0.653 0.000 2.349 134 L HA 0.918 5.258 4.340 -0.000 0.000 0.278 134 L C -1.638 175.179 176.870 -0.087 0.000 0.996 134 L CA -0.115 54.349 54.840 -0.627 0.000 0.825 134 L CB 0.890 42.243 42.059 -1.176 0.000 1.243 134 L HN 0.810 nan 8.230 nan 0.000 0.412 135 W N 2.437 123.660 121.300 -0.129 0.000 2.959 135 W HA 0.482 5.142 4.660 -0.000 0.000 0.358 135 W C -0.029 176.490 176.519 0.001 0.000 1.228 135 W CA -0.516 56.809 57.345 -0.033 0.000 1.183 135 W CB 0.197 29.635 29.460 -0.037 0.000 1.467 135 W HN 0.484 nan 8.180 nan 0.000 0.578 136 T N -0.484 114.108 114.554 0.064 0.000 3.129 136 T HA 0.451 4.801 4.350 -0.000 0.000 0.251 136 T C 0.958 175.423 174.700 -0.390 0.000 1.117 136 T CA 0.764 62.807 62.100 -0.095 0.000 1.034 136 T CB -0.831 68.006 68.868 -0.053 0.000 0.968 136 T HN 1.980 nan 8.240 nan 0.000 0.526 137 G N 1.323 109.466 108.800 -1.096 0.000 2.787 137 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.685 137 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.685 137 G C -0.566 173.741 174.900 -0.988 0.000 1.437 137 G CA -0.668 43.622 45.100 -1.351 0.000 0.872 137 G HN 0.598 nan 8.290 nan 0.000 0.566 138 I N 0.800 120.848 120.570 -0.871 0.000 2.441 138 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 138 I C 0.992 176.946 176.117 -0.270 0.000 1.049 138 I CA -0.058 60.953 61.300 -0.481 0.000 1.381 138 I CB 1.266 39.065 38.000 -0.334 0.000 1.409 138 I HN 0.771 nan 8.210 nan 0.000 0.523 139 K N 4.083 124.376 120.400 -0.178 0.000 3.653 139 K HA -0.131 4.188 4.320 -0.000 0.000 0.275 139 K C -2.299 174.232 176.600 -0.115 0.000 0.962 139 K CA 0.020 56.240 56.287 -0.111 0.000 0.773 139 K CB -1.095 31.355 32.500 -0.084 0.000 1.463 139 K HN 0.421 nan 8.250 nan 0.000 0.450 140 P HA 0.253 nan 4.420 nan 0.000 0.274 140 P C -2.371 174.887 177.300 -0.071 0.000 1.246 140 P CA -1.173 61.863 63.100 -0.106 0.000 0.795 140 P CB 0.420 32.055 31.700 -0.108 0.000 1.006 141 P HA 0.244 nan 4.420 nan 0.000 0.274 141 P C -2.548 174.728 177.300 -0.040 0.000 1.256 141 P CA -1.806 61.268 63.100 -0.043 0.000 0.795 141 P CB -1.404 30.275 31.700 -0.035 0.000 1.038 142 P HA -0.052 nan 4.420 nan 0.000 0.258 142 P C 0.305 177.589 177.300 -0.026 0.000 1.172 142 P CA 0.887 63.967 63.100 -0.034 0.000 0.762 142 P CB -0.304 31.378 31.700 -0.031 0.000 0.764 143 N N 1.585 120.270 118.700 -0.024 0.000 2.116 143 N HA 0.084 4.824 4.740 -0.000 0.000 0.230 143 N C -0.633 174.876 175.510 -0.002 0.000 1.326 143 N CA -0.269 52.774 53.050 -0.012 0.000 0.867 143 N CB -0.437 38.041 38.487 -0.014 0.000 1.174 143 N HN 0.396 nan 8.380 nan 0.000 0.506 144 C N -1.187 118.109 119.300 -0.007 0.000 3.288 144 C HA 0.656 5.116 4.460 -0.000 0.000 0.318 144 C C -1.546 173.442 174.990 -0.002 0.000 1.356 144 C CA -0.736 58.285 59.018 0.005 0.000 1.359 144 C CB 1.492 29.242 27.740 0.017 0.000 1.688 144 C HN 0.227 nan 8.230 nan 0.000 0.467 145 Q N 1.431 121.237 119.800 0.010 0.000 2.454 145 Q HA 0.440 4.780 4.340 -0.000 0.000 0.255 145 Q C 0.379 176.385 176.000 0.011 0.000 1.034 145 Q CA -0.304 55.502 55.803 0.005 0.000 0.736 145 Q CB 1.681 30.425 28.738 0.011 0.000 1.210 145 Q HN 0.781 nan 8.270 nan 0.000 0.500 146 I N 0.535 121.102 120.570 -0.005 0.000 2.277 146 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 146 I C 0.709 176.828 176.117 0.002 0.000 1.094 146 I CA 0.694 61.993 61.300 -0.002 0.000 1.393 146 I CB 0.438 38.414 38.000 -0.039 0.000 1.078 146 I HN 0.251 nan 8.210 nan 0.000 0.417 147 V N 1.367 121.275 119.914 -0.010 0.000 2.649 147 V HA -0.009 4.111 4.120 -0.000 0.000 0.292 147 V C 1.253 177.349 176.094 0.003 0.000 1.055 147 V CA -0.009 62.288 62.300 -0.007 0.000 1.023 147 V CB 1.527 33.340 31.823 -0.017 0.000 0.992 147 V HN 0.220 nan 8.190 nan 0.000 0.480 148 E N 3.839 124.043 120.200 0.007 0.000 2.005 148 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 148 E C 1.437 178.043 176.600 0.010 0.000 1.010 148 E CA 1.967 58.374 56.400 0.013 0.000 0.825 148 E CB -0.148 29.560 29.700 0.013 0.000 0.769 148 E HN 0.680 nan 8.360 nan 0.000 0.456 149 N N -0.054 118.649 118.700 0.005 0.000 2.313 149 N HA 0.009 4.748 4.740 -0.000 0.000 0.207 149 N C -0.700 174.810 175.510 0.000 0.000 1.141 149 N CA 0.227 53.279 53.050 0.003 0.000 0.830 149 N CB -0.006 38.482 38.487 0.002 0.000 1.008 149 N HN 0.103 nan 8.380 nan 0.000 0.481 150 T N -0.237 114.316 114.554 -0.001 0.000 2.937 150 T HA -0.044 4.305 4.350 -0.000 0.000 0.316 150 T C 0.885 175.583 174.700 -0.004 0.000 1.079 150 T CA 0.157 62.254 62.100 -0.005 0.000 1.131 150 T CB 0.572 69.435 68.868 -0.009 0.000 1.000 150 T HN 0.087 nan 8.240 nan 0.000 0.549 151 D N 2.034 122.430 120.400 -0.006 0.000 2.271 151 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 151 D C 0.638 176.934 176.300 -0.006 0.000 0.967 151 D CA 0.862 54.859 54.000 -0.005 0.000 0.867 151 D CB 0.255 41.052 40.800 -0.005 0.000 0.960 151 D HN 0.586 nan 8.370 nan 0.000 0.509 152 T N 1.045 115.593 114.554 -0.009 0.000 2.888 152 T HA 0.297 4.647 4.350 -0.000 0.000 0.284 152 T C -0.010 174.682 174.700 -0.014 0.000 1.017 152 T CA -0.926 61.167 62.100 -0.011 0.000 1.022 152 T CB 1.491 70.350 68.868 -0.014 0.000 1.013 152 T HN -0.174 nan 8.240 nan 0.000 0.465 153 N N 3.276 121.967 118.700 -0.013 0.000 2.359 153 N HA 0.059 4.799 4.740 -0.000 0.000 0.261 153 N C 0.322 175.816 175.510 -0.027 0.000 1.267 153 N CA 0.043 53.082 53.050 -0.017 0.000 0.864 153 N CB 0.408 38.886 38.487 -0.016 0.000 1.063 153 N HN 0.744 nan 8.380 nan 0.000 0.474 154 D N -0.580 119.800 120.400 -0.033 0.000 2.479 154 D HA 0.238 4.878 4.640 -0.000 0.000 0.218 154 D C 0.365 176.625 176.300 -0.066 0.000 1.177 154 D CA -0.506 53.465 54.000 -0.047 0.000 0.830 154 D CB 0.065 40.836 40.800 -0.047 0.000 1.014 154 D HN 0.417 nan 8.370 nan 0.000 0.503 155 G N -0.324 108.438 108.800 -0.062 0.000 2.718 155 G HA2 0.506 4.466 3.960 -0.000 0.000 0.295 155 G HA3 0.506 4.466 3.960 -0.000 0.000 0.295 155 G C -1.397 173.461 174.900 -0.069 0.000 1.421 155 G CA -1.106 43.944 45.100 -0.084 0.000 0.902 155 G HN -0.028 nan 8.290 nan 0.000 0.501 156 K N 1.071 121.423 120.400 -0.080 0.000 2.334 156 K HA 0.385 4.705 4.320 -0.000 0.000 0.265 156 K C -0.812 175.746 176.600 -0.071 0.000 1.039 156 K CA -0.633 55.614 56.287 -0.065 0.000 0.920 156 K CB 2.109 34.572 32.500 -0.061 0.000 1.160 156 K HN 0.288 nan 8.250 nan 0.000 0.451 157 L N 2.759 123.953 121.223 -0.048 0.000 2.265 157 L HA 0.255 4.594 4.340 -0.000 0.000 0.288 157 L C -0.650 176.216 176.870 -0.007 0.000 1.058 157 L CA 0.403 55.222 54.840 -0.034 0.000 0.809 157 L CB 1.286 43.343 42.059 -0.003 0.000 1.179 157 L HN 0.471 nan 8.230 nan 0.000 0.429 158 T N 6.774 121.341 114.554 0.022 0.000 2.743 158 T HA 0.567 4.916 4.350 -0.000 0.000 0.292 158 T C -0.877 173.923 174.700 0.167 0.000 0.972 158 T CA -0.140 62.005 62.100 0.075 0.000 0.967 158 T CB 0.713 69.656 68.868 0.123 0.000 0.926 158 T HN 0.474 nan 8.240 nan 0.000 0.459 159 L N 5.292 126.621 121.223 0.176 0.000 2.438 159 L HA 0.726 5.066 4.340 -0.000 0.000 0.270 159 L C -1.396 175.664 176.870 0.316 0.000 0.972 159 L CA -0.606 54.395 54.840 0.268 0.000 0.831 159 L CB 1.788 43.989 42.059 0.236 0.000 1.273 159 L HN 0.419 nan 8.230 nan 0.000 0.405 160 V N 6.155 126.283 119.914 0.357 0.000 2.487 160 V HA 0.541 4.660 4.120 -0.000 0.000 0.298 160 V C -0.405 175.806 176.094 0.194 0.000 1.028 160 V CA -0.528 61.951 62.300 0.298 0.000 0.860 160 V CB 1.652 33.612 31.823 0.228 0.000 0.991 160 V HN 0.608 nan 8.190 nan 0.000 0.427 161 L N 5.256 126.560 121.223 0.135 0.000 2.325 161 L HA 0.706 5.046 4.340 -0.000 0.000 0.281 161 L C -0.833 176.110 176.870 0.122 0.000 1.004 161 L CA -0.716 54.187 54.840 0.105 0.000 0.823 161 L CB 2.042 44.206 42.059 0.175 0.000 1.236 161 L HN 0.366 nan 8.230 nan 0.000 0.415 162 V N 3.096 123.047 119.914 0.062 0.000 2.487 162 V HA 0.290 4.410 4.120 -0.000 0.000 0.298 162 V C 0.100 176.188 176.094 -0.009 0.000 1.028 162 V CA -1.000 61.337 62.300 0.061 0.000 0.860 162 V CB 1.956 33.754 31.823 -0.041 0.000 0.991 162 V HN 0.625 nan 8.190 nan 0.000 0.427 163 K N 3.559 123.934 120.400 -0.042 0.000 2.412 163 K HA 0.160 4.480 4.320 -0.000 0.000 0.284 163 K C -0.228 176.283 176.600 -0.147 0.000 1.046 163 K CA 0.117 56.276 56.287 -0.213 0.000 0.999 163 K CB 0.184 32.452 32.500 -0.386 0.000 0.941 163 K HN 0.556 nan 8.250 nan 0.000 0.474 164 N N 2.540 121.155 118.700 -0.142 0.000 2.648 164 N HA 0.186 4.925 4.740 -0.000 0.000 0.261 164 N C 0.163 175.615 175.510 -0.097 0.000 1.138 164 N CA 0.651 53.634 53.050 -0.111 0.000 0.804 164 N CB 0.927 39.349 38.487 -0.107 0.000 1.237 164 N HN 0.756 nan 8.380 nan 0.000 0.532 165 G N 2.655 111.401 108.800 -0.091 0.000 2.685 165 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.329 165 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.329 165 G C 0.960 175.813 174.900 -0.077 0.000 1.271 165 G CA 0.456 45.511 45.100 -0.076 0.000 1.003 165 G HN 0.790 nan 8.290 nan 0.000 0.549 166 G N -0.118 108.649 108.800 -0.055 0.000 2.920 166 G HA2 0.466 4.426 3.960 -0.000 0.000 0.208 166 G HA3 0.466 4.426 3.960 -0.000 0.000 0.208 166 G C 0.645 175.527 174.900 -0.029 0.000 1.159 166 G CA 0.922 45.998 45.100 -0.040 0.000 0.784 166 G HN 0.655 nan 8.290 nan 0.000 0.535 167 L N -0.570 120.620 121.223 -0.055 0.000 2.286 167 L HA 0.609 4.948 4.340 -0.000 0.000 0.265 167 L C -0.454 176.322 176.870 -0.157 0.000 1.012 167 L CA -1.242 53.556 54.840 -0.070 0.000 0.818 167 L CB 2.236 44.254 42.059 -0.068 0.000 1.337 167 L HN -0.277 nan 8.230 nan 0.000 0.438 168 V N 0.835 120.573 119.914 -0.294 0.000 2.472 168 V HA 0.333 4.453 4.120 -0.000 0.000 0.290 168 V C -0.428 175.421 176.094 -0.408 0.000 1.037 168 V CA -0.651 61.415 62.300 -0.389 0.000 0.908 168 V CB 1.640 33.103 31.823 -0.601 0.000 0.985 168 V HN 0.615 nan 8.190 nan 0.000 0.454 169 N N 3.043 121.570 118.700 -0.288 0.000 2.426 169 N HA 0.606 5.346 4.740 -0.000 0.000 0.275 169 N C 0.072 175.352 175.510 -0.384 0.000 1.019 169 N CA 0.034 52.902 53.050 -0.304 0.000 0.941 169 N CB 1.889 40.261 38.487 -0.192 0.000 1.123 169 N HN 0.876 nan 8.380 nan 0.000 0.486 170 G N 0.602 108.970 108.800 -0.720 0.000 2.453 170 G HA2 0.537 4.497 3.960 -0.000 0.000 0.323 170 G HA3 0.537 4.497 3.960 -0.000 0.000 0.323 170 G C -1.885 172.676 174.900 -0.565 0.000 1.198 170 G CA -0.273 44.189 45.100 -1.064 0.000 0.959 170 G HN 0.422 nan 8.290 nan 0.000 0.482 171 Y N 0.975 121.175 120.300 -0.167 0.000 2.401 171 Y HA 0.598 5.148 4.550 -0.000 0.000 0.330 171 Y C -1.630 174.446 175.900 0.293 0.000 1.071 171 Y CA -1.137 57.065 58.100 0.171 0.000 1.049 171 Y CB 2.027 40.597 38.460 0.182 0.000 1.239 171 Y HN 0.656 nan 8.280 nan 0.000 0.437 172 V N 6.442 126.481 119.914 0.208 0.000 2.668 172 V HA 0.862 4.981 4.120 -0.000 0.000 0.304 172 V C -1.591 174.554 176.094 0.085 0.000 1.071 172 V CA 0.302 62.728 62.300 0.211 0.000 0.894 172 V CB 1.917 33.838 31.823 0.164 0.000 1.008 172 V HN 1.042 nan 8.190 nan 0.000 0.425 173 S N 6.346 122.102 115.700 0.093 0.000 2.579 173 S HA 0.878 5.348 4.470 -0.000 0.000 0.272 173 S C -1.583 172.984 174.600 -0.055 0.000 1.141 173 S CA -0.792 57.429 58.200 0.034 0.000 0.843 173 S CB 1.973 65.182 63.200 0.016 0.000 1.122 173 S HN 1.241 nan 8.310 nan 0.000 0.468 174 L N 1.660 122.756 121.223 -0.211 0.000 2.408 174 L HA 0.847 5.187 4.340 -0.000 0.000 0.268 174 L C -1.645 175.081 176.870 -0.241 0.000 0.986 174 L CA -0.478 54.170 54.840 -0.321 0.000 0.820 174 L CB 2.044 43.671 42.059 -0.720 0.000 1.303 174 L HN 0.736 nan 8.230 nan 0.000 0.411 175 V N 3.880 123.689 119.914 -0.175 0.000 2.540 175 V HA 0.736 4.856 4.120 -0.000 0.000 0.302 175 V C 0.575 176.580 176.094 -0.149 0.000 1.035 175 V CA -0.437 61.783 62.300 -0.134 0.000 0.873 175 V CB 1.532 33.309 31.823 -0.076 0.000 0.992 175 V HN 0.913 nan 8.190 nan 0.000 0.428 176 G N 2.457 111.159 108.800 -0.163 0.000 2.415 176 G HA2 0.466 4.426 3.960 -0.000 0.000 0.269 176 G HA3 0.466 4.426 3.960 -0.000 0.000 0.269 176 G C 0.435 175.269 174.900 -0.110 0.000 1.209 176 G CA -0.127 44.874 45.100 -0.164 0.000 0.835 176 G HN 0.517 nan 8.290 nan 0.000 0.534 177 V N 1.461 121.318 119.914 -0.095 0.000 2.854 177 V HA 0.083 4.203 4.120 -0.000 0.000 0.236 177 V C 1.784 177.841 176.094 -0.061 0.000 1.157 177 V CA 1.232 63.491 62.300 -0.068 0.000 1.187 177 V CB -0.067 31.722 31.823 -0.057 0.000 0.949 177 V HN 0.841 nan 8.190 nan 0.000 0.488 178 S N 0.374 116.035 115.700 -0.065 0.000 2.614 178 S HA 0.063 4.533 4.470 -0.000 0.000 0.265 178 S C 0.736 175.300 174.600 -0.059 0.000 1.303 178 S CA -0.119 58.048 58.200 -0.054 0.000 1.000 178 S CB 0.874 64.045 63.200 -0.049 0.000 0.935 178 S HN 0.335 nan 8.310 nan 0.000 0.551 179 D N 1.443 121.815 120.400 -0.046 0.000 2.144 179 D HA -0.031 4.609 4.640 -0.000 0.000 0.199 179 D C 1.944 178.212 176.300 -0.053 0.000 0.984 179 D CA 1.701 55.675 54.000 -0.043 0.000 0.834 179 D CB -0.773 40.010 40.800 -0.029 0.000 0.955 179 D HN 0.734 nan 8.370 nan 0.000 0.465 180 T N 0.077 114.599 114.554 -0.052 0.000 2.708 180 T HA -0.090 4.259 4.350 -0.000 0.000 0.266 180 T C 2.253 176.902 174.700 -0.085 0.000 1.037 180 T CA 0.775 62.842 62.100 -0.055 0.000 1.146 180 T CB -0.407 68.435 68.868 -0.043 0.000 0.865 180 T HN -0.020 nan 8.240 nan 0.000 0.435 181 V N 2.608 122.458 119.914 -0.106 0.000 2.343 181 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 181 V C 1.921 177.879 176.094 -0.225 0.000 1.051 181 V CA 1.420 63.620 62.300 -0.166 0.000 1.036 181 V CB -0.547 31.177 31.823 -0.165 0.000 0.654 181 V HN 0.468 nan 8.190 nan 0.000 0.451 182 N N -0.163 118.436 118.700 -0.168 0.000 2.434 182 N HA 0.003 4.742 4.740 -0.000 0.000 0.196 182 N C 1.309 176.747 175.510 -0.120 0.000 1.183 182 N CA 0.422 53.373 53.050 -0.166 0.000 0.849 182 N CB 0.372 38.800 38.487 -0.099 0.000 0.992 182 N HN 0.621 nan 8.380 nan 0.000 0.460 183 Q N -0.855 118.878 119.800 -0.112 0.000 2.164 183 Q HA 0.313 4.653 4.340 -0.000 0.000 0.226 183 Q C 1.482 177.453 176.000 -0.049 0.000 0.813 183 Q CA -0.174 55.595 55.803 -0.058 0.000 0.978 183 Q CB 0.541 29.259 28.738 -0.034 0.000 1.149 183 Q HN 0.278 nan 8.270 nan 0.000 0.489 184 M N -0.227 119.304 119.600 -0.115 0.000 2.149 184 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 184 M C 0.614 176.992 176.300 0.131 0.000 1.064 184 M CA 1.422 56.691 55.300 -0.052 0.000 1.102 184 M CB -0.008 32.500 32.600 -0.153 0.000 1.369 184 M HN 0.151 nan 8.290 nan 0.000 0.408 185 F N -0.053 119.809 119.950 -0.146 0.000 2.769 185 F HA 0.048 4.575 4.527 -0.000 0.000 0.304 185 F C 2.128 177.875 175.800 -0.089 0.000 1.158 185 F CA 0.487 58.383 58.000 -0.173 0.000 1.398 185 F CB -1.615 37.165 39.000 -0.366 0.000 1.094 185 F HN 0.052 nan 8.300 nan 0.000 0.553 186 T N -0.258 114.364 114.554 0.114 0.000 3.113 186 T HA 0.021 4.371 4.350 -0.000 0.000 0.256 186 T C 0.949 175.675 174.700 0.044 0.000 1.131 186 T CA 0.595 62.733 62.100 0.063 0.000 1.074 186 T CB 0.033 68.923 68.868 0.036 0.000 0.944 186 T HN 0.246 nan 8.240 nan 0.000 0.516 187 Q N 0.280 120.110 119.800 0.051 0.000 2.378 187 Q HA 0.357 4.697 4.340 -0.000 0.000 0.276 187 Q C 0.715 176.718 176.000 0.005 0.000 1.083 187 Q CA -0.732 55.086 55.803 0.026 0.000 0.856 187 Q CB 1.486 30.241 28.738 0.027 0.000 1.383 187 Q HN 0.238 nan 8.270 nan 0.000 0.458 188 K N -1.061 119.333 120.400 -0.010 0.000 2.365 188 K HA 0.066 4.385 4.320 -0.000 0.000 0.197 188 K C 0.570 177.143 176.600 -0.045 0.000 1.042 188 K CA 0.468 56.735 56.287 -0.034 0.000 0.987 188 K CB 0.305 32.790 32.500 -0.025 0.000 0.779 188 K HN 0.411 nan 8.250 nan 0.000 0.484 189 S N -0.013 115.675 115.700 -0.020 0.000 2.570 189 S HA 0.814 5.284 4.470 -0.000 0.000 0.286 189 S C -0.871 173.743 174.600 0.023 0.000 1.099 189 S CA -0.513 57.678 58.200 -0.015 0.000 0.913 189 S CB 2.348 65.542 63.200 -0.009 0.000 1.085 189 S HN 0.369 nan 8.310 nan 0.000 0.480 190 A N 0.822 123.669 122.820 0.044 0.000 2.599 190 A HA 0.811 5.131 4.320 -0.000 0.000 0.294 190 A C -0.685 176.967 177.584 0.114 0.000 1.055 190 A CA -0.498 51.600 52.037 0.102 0.000 0.683 190 A CB 1.290 20.419 19.000 0.214 0.000 1.278 190 A HN 1.330 nan 8.150 nan 0.000 0.412 191 T N 1.081 115.701 114.554 0.111 0.000 3.071 191 T HA 0.637 4.987 4.350 -0.000 0.000 0.311 191 T C -1.541 173.236 174.700 0.128 0.000 1.042 191 T CA -0.206 61.965 62.100 0.118 0.000 1.028 191 T CB 0.276 69.191 68.868 0.078 0.000 1.068 191 T HN 0.611 nan 8.240 nan 0.000 0.451 192 I N 4.253 124.941 120.570 0.196 0.000 2.436 192 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 192 I C -0.318 175.973 176.117 0.290 0.000 1.010 192 I CA -0.694 60.730 61.300 0.207 0.000 1.098 192 I CB 2.128 40.238 38.000 0.184 0.000 1.266 192 I HN 0.499 nan 8.210 nan 0.000 0.434 193 Q N 7.153 127.075 119.800 0.203 0.000 2.309 193 Q HA 0.577 4.917 4.340 -0.000 0.000 0.270 193 Q C -1.852 174.252 176.000 0.173 0.000 1.023 193 Q CA -0.654 55.253 55.803 0.173 0.000 0.758 193 Q CB 2.029 30.826 28.738 0.099 0.000 1.247 193 Q HN 0.615 nan 8.270 nan 0.000 0.455 194 L N 4.367 125.725 121.223 0.225 0.000 2.298 194 L HA 0.591 4.930 4.340 -0.000 0.000 0.284 194 L C -0.432 176.498 176.870 0.100 0.000 1.013 194 L CA -0.633 54.327 54.840 0.201 0.000 0.824 194 L CB 1.467 43.721 42.059 0.324 0.000 1.221 194 L HN 0.465 nan 8.230 nan 0.000 0.418 195 R N 5.010 125.503 120.500 -0.011 0.000 2.229 195 R HA 0.601 4.941 4.340 -0.000 0.000 0.332 195 R C -1.060 175.029 176.300 -0.351 0.000 0.989 195 R CA -0.589 55.376 56.100 -0.226 0.000 0.842 195 R CB 1.352 31.532 30.300 -0.198 0.000 1.119 195 R HN 0.504 nan 8.270 nan 0.000 0.456 196 L N 4.249 125.223 121.223 -0.415 0.000 2.296 196 L HA 0.491 4.830 4.340 -0.000 0.000 0.286 196 L C -0.824 175.642 176.870 -0.673 0.000 1.023 196 L CA -0.946 53.637 54.840 -0.429 0.000 0.812 196 L CB 0.600 42.576 42.059 -0.138 0.000 1.223 196 L HN 0.487 nan 8.230 nan 0.000 0.421 197 Y N 2.340 122.427 120.300 -0.355 0.000 2.429 197 Y HA 0.616 5.166 4.550 -0.000 0.000 0.342 197 Y C -0.384 175.253 175.900 -0.439 0.000 1.004 197 Y CA -0.651 57.325 58.100 -0.207 0.000 1.075 197 Y CB 1.934 40.350 38.460 -0.073 0.000 1.214 197 Y HN 0.280 nan 8.280 nan 0.000 0.455 198 F N 1.282 121.423 119.950 0.319 0.000 2.551 198 F HA 0.360 4.887 4.527 -0.000 0.000 0.316 198 F C -0.001 175.960 175.800 0.269 0.000 1.089 198 F CA -1.304 56.863 58.000 0.278 0.000 0.915 198 F CB 1.392 40.573 39.000 0.303 0.000 1.186 198 F HN 0.516 nan 8.300 nan 0.000 0.456 199 D N -0.457 120.167 120.400 0.374 0.000 2.398 199 D HA 0.097 4.737 4.640 -0.000 0.000 0.264 199 D C 1.163 177.660 176.300 0.327 0.000 1.263 199 D CA -0.131 54.022 54.000 0.256 0.000 1.037 199 D CB 0.128 41.030 40.800 0.170 0.000 1.101 199 D HN 0.424 nan 8.370 nan 0.000 0.551 200 S N -1.681 114.147 115.700 0.215 0.000 2.515 200 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 200 S C 1.463 176.244 174.600 0.301 0.000 0.987 200 S CA 0.420 58.764 58.200 0.239 0.000 0.936 200 S CB -0.455 62.815 63.200 0.116 0.000 0.766 200 S HN 0.347 nan 8.310 nan 0.000 0.528 201 S N 0.374 116.221 115.700 0.246 0.000 2.556 201 S HA 0.462 4.932 4.470 -0.000 0.000 0.216 201 S C 1.336 176.054 174.600 0.197 0.000 0.970 201 S CA 0.300 58.616 58.200 0.195 0.000 0.912 201 S CB 0.106 63.394 63.200 0.147 0.000 0.790 201 S HN 1.015 nan 8.310 nan 0.000 0.504 202 G N 2.301 111.264 108.800 0.273 0.000 2.136 202 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 202 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 202 G C -0.317 174.770 174.900 0.312 0.000 0.989 202 G CA -0.431 44.779 45.100 0.182 0.000 0.682 202 G HN 0.435 nan 8.290 nan 0.000 0.522 203 N N -0.045 118.869 118.700 0.357 0.000 2.498 203 N HA 0.476 5.216 4.740 -0.000 0.000 0.287 203 N C 0.273 176.008 175.510 0.375 0.000 1.097 203 N CA -0.622 52.629 53.050 0.336 0.000 0.973 203 N CB 1.733 40.340 38.487 0.201 0.000 1.153 203 N HN 0.275 nan 8.380 nan 0.000 0.472 204 L N 2.051 123.440 121.223 0.278 0.000 2.540 204 L HA 0.081 4.421 4.340 -0.000 0.000 0.276 204 L C -0.338 176.525 176.870 -0.011 0.000 1.212 204 L CA 0.373 55.194 54.840 -0.033 0.000 0.893 204 L CB 0.101 42.138 42.059 -0.037 0.000 1.138 204 L HN 0.396 nan 8.230 nan 0.000 0.491 205 L N 6.466 127.650 121.223 -0.066 0.000 2.302 205 L HA 0.173 4.513 4.340 -0.000 0.000 0.285 205 L C 1.389 178.260 176.870 0.002 0.000 1.090 205 L CA -0.197 54.646 54.840 0.005 0.000 0.866 205 L CB 0.506 42.586 42.059 0.036 0.000 1.244 205 L HN 0.790 nan 8.230 nan 0.000 0.435 206 T N 0.366 114.924 114.554 0.008 0.000 2.777 206 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 206 T C 1.266 175.977 174.700 0.019 0.000 1.040 206 T CA 1.411 63.517 62.100 0.010 0.000 1.141 206 T CB 0.025 68.902 68.868 0.015 0.000 0.868 206 T HN 0.570 nan 8.240 nan 0.000 0.444 207 D N 0.936 121.346 120.400 0.016 0.000 2.117 207 D HA -0.055 4.584 4.640 -0.000 0.000 0.197 207 D C 2.144 178.458 176.300 0.023 0.000 0.987 207 D CA 1.078 55.086 54.000 0.013 0.000 0.829 207 D CB -0.175 40.626 40.800 0.001 0.000 0.961 207 D HN 0.430 nan 8.370 nan 0.000 0.460 208 E N -0.066 120.154 120.200 0.033 0.000 2.299 208 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 208 E C 0.417 177.137 176.600 0.200 0.000 0.998 208 E CA 0.185 56.619 56.400 0.056 0.000 0.851 208 E CB 0.321 29.987 29.700 -0.057 0.000 0.795 208 E HN -0.033 nan 8.360 nan 0.000 0.492 209 S N 0.258 116.054 115.700 0.160 0.000 2.672 209 S HA 0.189 4.658 4.470 -0.000 0.000 0.276 209 S C 0.566 175.204 174.600 0.063 0.000 1.207 209 S CA -0.624 57.646 58.200 0.116 0.000 1.002 209 S CB 1.110 64.306 63.200 -0.007 0.000 0.998 209 S HN 0.129 nan 8.310 nan 0.000 0.542 210 N N 0.068 118.794 118.700 0.042 0.000 2.300 210 N HA 0.035 4.775 4.740 -0.000 0.000 0.179 210 N C 0.094 175.626 175.510 0.037 0.000 1.016 210 N CA 0.240 53.317 53.050 0.045 0.000 0.876 210 N CB -0.079 38.444 38.487 0.060 0.000 0.979 210 N HN 0.366 nan 8.380 nan 0.000 0.432 211 L N 1.389 122.631 121.223 0.031 0.000 2.361 211 L HA 0.121 4.461 4.340 -0.000 0.000 0.278 211 L C 0.489 177.368 176.870 0.016 0.000 1.113 211 L CA 0.330 55.189 54.840 0.031 0.000 0.849 211 L CB 0.700 42.787 42.059 0.047 0.000 1.155 211 L HN -0.081 nan 8.230 nan 0.000 0.452 212 K N 5.761 126.172 120.400 0.018 0.000 2.358 212 K HA 0.375 4.695 4.320 -0.000 0.000 0.197 212 K C -0.313 176.297 176.600 0.016 0.000 1.025 212 K CA 0.336 56.631 56.287 0.014 0.000 1.104 212 K CB 0.313 32.819 32.500 0.011 0.000 0.855 212 K HN 0.534 nan 8.250 nan 0.000 0.531 213 I N 2.864 123.446 120.570 0.021 0.000 2.418 213 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 213 I C -2.477 173.666 176.117 0.044 0.000 1.008 213 I CA -2.459 58.856 61.300 0.025 0.000 1.104 213 I CB 2.009 40.018 38.000 0.015 0.000 1.264 213 I HN -0.257 nan 8.210 nan 0.000 0.438 214 P HA 0.141 nan 4.420 nan 0.000 0.267 214 P C -0.381 176.979 177.300 0.101 0.000 1.200 214 P CA -0.109 63.039 63.100 0.080 0.000 0.772 214 P CB 0.485 32.231 31.700 0.076 0.000 0.855 215 L N 2.356 123.667 121.223 0.145 0.000 2.476 215 L HA 0.332 4.672 4.340 -0.000 0.000 0.264 215 L C 1.163 178.110 176.870 0.128 0.000 1.224 215 L CA 0.158 55.091 54.840 0.155 0.000 0.821 215 L CB -0.078 42.093 42.059 0.186 0.000 1.101 215 L HN 0.492 nan 8.230 nan 0.000 0.488 216 K N -0.382 120.114 120.400 0.160 0.000 2.522 216 K HA 0.438 4.758 4.320 -0.000 0.000 0.275 216 K C -1.397 175.258 176.600 0.091 0.000 1.006 216 K CA -1.031 55.335 56.287 0.130 0.000 0.890 216 K CB 1.297 33.893 32.500 0.161 0.000 1.475 216 K HN 0.293 nan 8.250 nan 0.000 0.441 217 N N 1.123 119.822 118.700 -0.002 0.000 2.445 217 N HA 0.047 4.787 4.740 -0.000 0.000 0.264 217 N C 0.355 175.778 175.510 -0.144 0.000 1.227 217 N CA -0.294 52.677 53.050 -0.132 0.000 0.963 217 N CB 1.431 39.872 38.487 -0.076 0.000 1.188 217 N HN 0.686 nan 8.380 nan 0.000 0.491 218 K N -0.210 119.952 120.400 -0.397 0.000 2.228 218 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 218 K C -0.348 176.185 176.600 -0.111 0.000 1.051 218 K CA 0.629 56.650 56.287 -0.444 0.000 0.960 218 K CB 0.203 32.219 32.500 -0.807 0.000 0.743 218 K HN 0.559 nan 8.250 nan 0.000 0.458 219 S N -0.312 115.334 115.700 -0.090 0.000 2.789 219 S HA 0.687 5.157 4.470 -0.000 0.000 0.286 219 S C -0.580 174.016 174.600 -0.006 0.000 1.153 219 S CA -0.640 57.544 58.200 -0.028 0.000 1.084 219 S CB 1.564 64.739 63.200 -0.041 0.000 1.036 219 S HN 0.349 nan 8.310 nan 0.000 0.484 230 S N -0.118 115.680 115.700 0.164 0.000 2.728 230 S HA 0.184 4.654 4.470 -0.000 0.000 0.257 230 S C 1.437 176.136 174.600 0.165 0.000 1.060 230 S CA 0.068 58.407 58.200 0.233 0.000 1.126 230 S CB 0.430 63.693 63.200 0.105 0.000 1.099 230 S HN 0.542 nan 8.310 nan 0.000 0.617 231 K N 2.502 122.943 120.400 0.068 0.000 2.113 231 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 231 K C 1.854 178.386 176.600 -0.113 0.000 1.047 231 K CA 1.473 57.729 56.287 -0.051 0.000 0.928 231 K CB -0.254 32.264 32.500 0.030 0.000 0.716 231 K HN 0.344 nan 8.250 nan 0.000 0.446 232 A N -0.269 122.507 122.820 -0.073 0.000 2.209 232 A HA -0.017 4.303 4.320 -0.000 0.000 0.212 232 A C 1.332 178.731 177.584 -0.308 0.000 1.158 232 A CA 0.644 52.560 52.037 -0.201 0.000 0.742 232 A CB -0.398 18.438 19.000 -0.273 0.000 0.790 232 A HN 0.340 nan 8.150 nan 0.000 0.472 233 F N -0.847 119.034 119.950 -0.116 0.000 2.754 233 F HA 0.234 4.761 4.527 -0.000 0.000 0.297 233 F C 1.097 176.860 175.800 -0.061 0.000 1.122 233 F CA 0.022 57.971 58.000 -0.084 0.000 1.400 233 F CB 0.056 39.004 39.000 -0.087 0.000 1.117 233 F HN 0.051 nan 8.300 nan 0.000 0.587 234 M N 2.201 121.745 119.600 -0.093 0.000 2.241 234 M HA 0.212 4.692 4.480 -0.000 0.000 0.335 234 M C -2.321 173.926 176.300 -0.088 0.000 1.122 234 M CA -2.122 52.992 55.300 -0.310 0.000 1.164 234 M CB -0.112 31.880 32.600 -1.013 0.000 1.459 234 M HN -0.260 nan 8.290 nan 0.000 0.461 235 P HA 0.020 nan 4.420 nan 0.000 0.271 235 P C -0.190 177.171 177.300 0.101 0.000 1.226 235 P CA -0.038 62.919 63.100 -0.238 0.000 0.765 235 P CB 0.338 31.660 31.700 -0.630 0.000 0.835 236 S N 2.645 118.474 115.700 0.215 0.000 2.546 236 S HA 0.013 4.483 4.470 -0.000 0.000 0.290 236 S C 1.359 176.020 174.600 0.102 0.000 1.290 236 S CA 0.129 58.410 58.200 0.135 0.000 1.069 236 S CB -0.393 62.828 63.200 0.034 0.000 0.846 236 S HN 0.436 nan 8.310 nan 0.000 0.495 237 T N 4.606 119.234 114.554 0.123 0.000 3.055 237 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 237 T C 1.741 176.432 174.700 -0.016 0.000 1.111 237 T CA 1.448 63.578 62.100 0.051 0.000 1.118 237 T CB -0.222 68.708 68.868 0.103 0.000 0.909 237 T HN 0.768 nan 8.240 nan 0.000 0.501 238 T N 1.632 116.168 114.554 -0.031 0.000 2.809 238 T HA 0.087 4.437 4.350 -0.000 0.000 0.260 238 T C 2.399 177.000 174.700 -0.164 0.000 1.039 238 T CA 1.023 63.081 62.100 -0.070 0.000 1.141 238 T CB -0.347 68.489 68.868 -0.053 0.000 0.869 238 T HN 0.381 nan 8.240 nan 0.000 0.437 239 A N 0.614 123.253 122.820 -0.302 0.000 1.929 239 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 239 A C 0.259 177.389 177.584 -0.757 0.000 1.176 239 A CA 0.777 52.452 52.037 -0.602 0.000 0.628 239 A CB -0.377 18.084 19.000 -0.899 0.000 0.816 239 A HN 0.597 nan 8.150 nan 0.000 0.444 240 Y N 0.238 120.477 120.300 -0.102 0.000 2.787 240 Y HA 0.395 4.945 4.550 -0.000 0.000 0.352 240 Y C -2.723 173.025 175.900 -0.253 0.000 1.027 240 Y CA -3.723 54.271 58.100 -0.177 0.000 1.219 240 Y CB 0.524 38.841 38.460 -0.238 0.000 1.110 240 Y HN 0.140 nan 8.280 nan 0.000 0.614 241 P HA 0.199 nan 4.420 nan 0.000 0.278 241 P C -0.608 176.581 177.300 -0.186 0.000 1.258 241 P CA -0.434 62.594 63.100 -0.119 0.000 0.811 241 P CB 1.207 32.890 31.700 -0.027 0.000 1.063 242 F N 0.807 120.762 119.950 0.009 0.000 2.443 242 F HA 0.214 4.740 4.527 -0.000 0.000 0.353 242 F C 1.283 177.086 175.800 0.004 0.000 1.101 242 F CA 0.497 58.499 58.000 0.003 0.000 1.226 242 F CB 0.063 39.058 39.000 -0.008 0.000 1.140 242 F HN 0.098 nan 8.300 nan 0.000 0.557 243 N N 1.479 120.293 118.700 0.190 0.000 2.400 243 N HA 0.277 5.017 4.740 -0.000 0.000 0.288 243 N C 0.277 175.844 175.510 0.096 0.000 1.024 243 N CA -0.272 52.844 53.050 0.109 0.000 0.894 243 N CB 1.711 40.244 38.487 0.077 0.000 1.173 243 N HN 0.529 nan 8.380 nan 0.000 0.487 244 T N -2.186 112.409 114.554 0.069 0.000 3.001 244 T HA 0.020 4.370 4.350 -0.000 0.000 0.251 244 T C 1.369 176.093 174.700 0.040 0.000 1.040 244 T CA 0.059 62.188 62.100 0.048 0.000 0.985 244 T CB 0.096 68.985 68.868 0.035 0.000 1.011 244 T HN 0.641 nan 8.240 nan 0.000 0.509 245 T N 0.375 114.954 114.554 0.043 0.000 2.885 245 T HA 0.179 4.528 4.350 -0.000 0.000 0.356 245 T C 1.469 176.196 174.700 0.045 0.000 1.137 245 T CA 0.621 62.744 62.100 0.038 0.000 1.014 245 T CB 0.333 69.223 68.868 0.037 0.000 1.410 245 T HN 0.086 nan 8.240 nan 0.000 0.532 246 T N -1.788 112.792 114.554 0.044 0.000 2.959 246 T HA 0.257 4.607 4.350 -0.000 0.000 0.254 246 T C 1.126 175.863 174.700 0.062 0.000 1.003 246 T CA 0.388 62.518 62.100 0.051 0.000 0.950 246 T CB -0.448 68.444 68.868 0.039 0.000 1.090 246 T HN 0.860 nan 8.240 nan 0.000 0.503 247 R N 2.415 122.949 120.500 0.056 0.000 2.612 247 R HA 0.331 4.670 4.340 -0.000 0.000 0.273 247 R C 0.167 176.519 176.300 0.086 0.000 1.376 247 R CA 0.162 56.300 56.100 0.062 0.000 1.171 247 R CB -1.472 28.856 30.300 0.046 0.000 1.151 247 R HN 0.697 nan 8.270 nan 0.000 0.560 248 D N -0.107 120.371 120.400 0.130 0.000 2.491 248 D HA 0.058 4.697 4.640 -0.000 0.000 0.228 248 D C 0.683 177.147 176.300 0.273 0.000 1.183 248 D CA 0.095 54.196 54.000 0.168 0.000 0.827 248 D CB 0.486 41.388 40.800 0.171 0.000 0.989 248 D HN 0.239 nan 8.370 nan 0.000 0.494 249 S N 0.190 116.009 115.700 0.198 0.000 2.365 249 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 249 S C 2.076 176.821 174.600 0.241 0.000 1.039 249 S CA 1.992 60.313 58.200 0.203 0.000 1.033 249 S CB -0.303 62.959 63.200 0.105 0.000 0.887 249 S HN 0.716 nan 8.310 nan 0.000 0.447 250 E N 0.797 121.097 120.200 0.167 0.000 2.511 250 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 250 E C 1.228 177.936 176.600 0.179 0.000 1.066 250 E CA 0.640 57.132 56.400 0.153 0.000 0.871 250 E CB -0.766 28.995 29.700 0.102 0.000 0.863 250 E HN 0.630 nan 8.360 nan 0.000 0.520 251 N N -1.092 117.680 118.700 0.120 0.000 2.336 251 N HA 0.166 4.905 4.740 -0.000 0.000 0.189 251 N C -0.832 174.495 175.510 -0.305 0.000 1.113 251 N CA 0.001 53.013 53.050 -0.065 0.000 0.858 251 N CB 0.158 38.525 38.487 -0.200 0.000 0.970 251 N HN 0.475 nan 8.380 nan 0.000 0.471 252 Y N 0.111 120.316 120.300 -0.158 0.000 2.360 252 Y HA 0.494 5.044 4.550 -0.000 0.000 0.337 252 Y C 0.057 175.722 175.900 -0.391 0.000 1.039 252 Y CA -0.838 57.056 58.100 -0.345 0.000 1.109 252 Y CB 1.342 39.578 38.460 -0.373 0.000 1.201 252 Y HN -0.193 nan 8.280 nan 0.000 0.458 253 I N 3.408 123.788 120.570 -0.316 0.000 2.412 253 I HA 0.359 4.529 4.170 -0.000 0.000 0.296 253 I C -0.783 175.117 176.117 -0.361 0.000 0.987 253 I CA -0.547 60.626 61.300 -0.212 0.000 1.180 253 I CB 1.278 39.243 38.000 -0.059 0.000 1.340 253 I HN 0.645 nan 8.210 nan 0.000 0.455 254 H N 2.879 121.998 119.070 0.083 0.000 2.690 254 H HA 0.842 5.398 4.556 -0.000 0.000 0.368 254 H C 0.070 175.428 175.328 0.050 0.000 1.150 254 H CA -0.611 55.437 56.048 -0.000 0.000 1.174 254 H CB 2.188 31.937 29.762 -0.021 0.000 1.684 254 H HN 0.778 nan 8.280 nan 0.000 0.538 255 G N 0.623 109.432 108.800 0.015 0.000 2.494 255 G HA2 0.450 4.410 3.960 -0.000 0.000 0.308 255 G HA3 0.450 4.410 3.960 -0.000 0.000 0.308 255 G C -1.810 172.972 174.900 -0.198 0.000 1.263 255 G CA -0.716 44.397 45.100 0.023 0.000 0.840 255 G HN 0.509 nan 8.290 nan 0.000 0.479 256 I N 0.576 121.080 120.570 -0.110 0.000 2.569 256 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 256 I C 0.290 176.273 176.117 -0.222 0.000 1.088 256 I CA -0.834 60.325 61.300 -0.235 0.000 1.047 256 I CB 1.947 39.819 38.000 -0.213 0.000 1.237 256 I HN 0.930 nan 8.210 nan 0.000 0.421 257 C N 3.090 122.194 119.300 -0.326 0.000 3.017 257 C HA 0.793 5.253 4.460 -0.000 0.000 0.380 257 C C -1.056 173.637 174.990 -0.495 0.000 1.583 257 C CA -0.914 57.983 59.018 -0.200 0.000 1.616 257 C CB 1.430 29.226 27.740 0.095 0.000 2.145 257 C HN 0.650 nan 8.230 nan 0.000 0.466 258 Y N -1.238 119.128 120.300 0.110 0.000 2.524 258 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 258 Y C -0.734 175.260 175.900 0.157 0.000 1.005 258 Y CA -0.600 57.564 58.100 0.106 0.000 1.025 258 Y CB 1.421 39.920 38.460 0.065 0.000 1.275 258 Y HN 0.825 nan 8.280 nan 0.000 0.460 259 Y N 2.944 123.345 120.300 0.169 0.000 2.352 259 Y HA 0.625 5.175 4.550 -0.000 0.000 0.339 259 Y C -0.892 175.082 175.900 0.123 0.000 0.992 259 Y CA -1.510 56.674 58.100 0.141 0.000 1.100 259 Y CB 1.198 39.739 38.460 0.136 0.000 1.192 259 Y HN 0.647 nan 8.280 nan 0.000 0.458 260 M N 6.497 125.758 119.600 -0.564 0.000 2.084 260 M HA 0.192 4.672 4.480 -0.000 0.000 0.351 260 M C 0.147 175.948 176.300 -0.831 0.000 1.240 260 M CA -0.617 54.387 55.300 -0.493 0.000 1.083 260 M CB 0.862 33.301 32.600 -0.267 0.000 1.593 260 M HN 0.864 nan 8.290 nan 0.000 0.463 261 T N -0.264 114.043 114.554 -0.413 0.000 2.932 261 T HA 0.062 4.412 4.350 -0.000 0.000 0.312 261 T C 1.261 175.916 174.700 -0.074 0.000 1.071 261 T CA -0.210 61.808 62.100 -0.137 0.000 1.128 261 T CB 0.746 69.666 68.868 0.087 0.000 0.984 261 T HN 0.775 nan 8.240 nan 0.000 0.549 262 S N 1.651 117.382 115.700 0.052 0.000 2.428 262 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 262 S C 1.629 176.276 174.600 0.078 0.000 1.014 262 S CA 0.306 58.541 58.200 0.057 0.000 0.957 262 S CB -0.948 62.318 63.200 0.109 0.000 0.784 262 S HN 0.794 nan 8.310 nan 0.000 0.499 263 Y N 3.905 124.212 120.300 0.011 0.000 2.117 263 Y HA -0.024 4.526 4.550 -0.000 0.000 0.277 263 Y C 1.865 177.763 175.900 -0.003 0.000 1.104 263 Y CA 2.166 60.272 58.100 0.009 0.000 1.089 263 Y CB -0.397 38.075 38.460 0.019 0.000 0.999 263 Y HN 0.442 nan 8.280 nan 0.000 0.480 264 D N -1.326 119.057 120.400 -0.028 0.000 2.369 264 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 264 D C 0.234 176.495 176.300 -0.066 0.000 1.077 264 D CA 0.144 54.074 54.000 -0.117 0.000 0.842 264 D CB -0.207 40.614 40.800 0.035 0.000 0.947 264 D HN 0.467 nan 8.370 nan 0.000 0.509 265 R N -1.091 119.381 120.500 -0.047 0.000 3.776 265 R HA -0.145 4.195 4.340 -0.000 0.000 0.312 265 R C 0.451 176.721 176.300 -0.050 0.000 1.181 265 R CA 0.663 56.722 56.100 -0.069 0.000 0.836 265 R CB -2.920 27.332 30.300 -0.078 0.000 1.324 265 R HN 0.430 nan 8.270 nan 0.000 0.501 266 S N 1.042 116.735 115.700 -0.011 0.000 2.573 266 S HA 0.360 4.829 4.470 -0.000 0.000 0.277 266 S C 0.416 175.018 174.600 0.002 0.000 1.346 266 S CA 0.021 58.225 58.200 0.006 0.000 1.034 266 S CB 0.407 63.632 63.200 0.041 0.000 0.879 266 S HN 0.187 nan 8.310 nan 0.000 0.528 267 L N 3.594 124.830 121.223 0.021 0.000 2.281 267 L HA 0.417 4.757 4.340 -0.000 0.000 0.285 267 L C -0.163 176.798 176.870 0.152 0.000 1.074 267 L CA -0.404 54.480 54.840 0.073 0.000 0.817 267 L CB 1.130 43.201 42.059 0.021 0.000 1.168 267 L HN 0.443 nan 8.230 nan 0.000 0.434 268 V N 6.498 126.526 119.914 0.190 0.000 2.398 268 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 268 V C -2.114 174.064 176.094 0.140 0.000 1.026 268 V CA -1.786 60.605 62.300 0.151 0.000 0.868 268 V CB 1.650 33.541 31.823 0.112 0.000 0.982 268 V HN 0.624 nan 8.190 nan 0.000 0.443 269 P HA 0.320 nan 4.420 nan 0.000 0.271 269 P C -0.954 176.247 177.300 -0.165 0.000 1.220 269 P CA -0.015 62.998 63.100 -0.145 0.000 0.768 269 P CB 0.502 32.153 31.700 -0.081 0.000 0.848 270 L N 3.588 124.679 121.223 -0.221 0.000 2.349 270 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 270 L C 0.298 177.087 176.870 -0.135 0.000 0.996 270 L CA -0.798 53.983 54.840 -0.098 0.000 0.825 270 L CB 1.305 43.404 42.059 0.065 0.000 1.243 270 L HN 0.237 nan 8.230 nan 0.000 0.412 271 N N 3.826 122.460 118.700 -0.111 0.000 2.431 271 N HA 0.205 4.945 4.740 -0.000 0.000 0.265 271 N C -0.637 174.757 175.510 -0.193 0.000 1.184 271 N CA -0.024 52.938 53.050 -0.146 0.000 0.943 271 N CB 1.925 40.347 38.487 -0.108 0.000 1.080 271 N HN 0.415 nan 8.380 nan 0.000 0.477 272 I N 1.435 121.790 120.570 -0.359 0.000 2.378 272 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 272 I C -0.321 175.519 176.117 -0.461 0.000 0.992 272 I CA -0.334 60.606 61.300 -0.599 0.000 1.154 272 I CB 1.134 38.534 38.000 -1.000 0.000 1.315 272 I HN 0.439 nan 8.210 nan 0.000 0.448 273 S N 7.488 122.972 115.700 -0.361 0.000 2.521 273 S HA 0.717 5.187 4.470 -0.000 0.000 0.295 273 S C -0.770 173.640 174.600 -0.317 0.000 1.098 273 S CA -0.729 57.344 58.200 -0.212 0.000 0.999 273 S CB 1.199 64.449 63.200 0.082 0.000 1.034 273 S HN 0.533 nan 8.310 nan 0.000 0.483 274 I N 3.538 123.888 120.570 -0.368 0.000 2.382 274 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 274 I C -0.209 175.580 176.117 -0.547 0.000 1.002 274 I CA -0.469 60.519 61.300 -0.520 0.000 1.135 274 I CB 1.691 39.330 38.000 -0.602 0.000 1.288 274 I HN 0.571 nan 8.210 nan 0.000 0.448 275 M N 7.488 126.722 119.600 -0.610 0.000 2.113 275 M HA 0.458 4.938 4.480 -0.000 0.000 0.352 275 M C -1.221 174.690 176.300 -0.650 0.000 1.170 275 M CA -0.600 54.233 55.300 -0.779 0.000 1.053 275 M CB 0.868 32.973 32.600 -0.824 0.000 1.601 275 M HN 0.477 nan 8.290 nan 0.000 0.459 276 L N 6.332 127.158 121.223 -0.663 0.000 2.275 276 L HA 0.353 4.693 4.340 -0.000 0.000 0.288 276 L C 0.700 177.286 176.870 -0.474 0.000 1.046 276 L CA -0.594 53.874 54.840 -0.621 0.000 0.805 276 L CB 0.779 42.284 42.059 -0.924 0.000 1.193 276 L HN 0.906 nan 8.230 nan 0.000 0.426 277 N N 1.588 120.042 118.700 -0.410 0.000 1.424 277 N HA -0.430 4.310 4.740 -0.000 0.000 0.147 277 N C 1.221 176.467 175.510 -0.440 0.000 0.709 277 N CA 1.586 54.264 53.050 -0.620 0.000 1.052 277 N CB -0.908 36.957 38.487 -1.036 0.000 1.281 277 N HN 0.908 nan 8.380 nan 0.000 0.478 278 S N -0.381 114.989 115.700 -0.549 0.000 1.637 278 S HA -0.335 4.135 4.470 -0.000 0.000 0.232 278 S C 0.216 174.990 174.600 0.290 0.000 0.808 278 S CA 2.511 60.658 58.200 -0.089 0.000 1.437 278 S CB -0.676 62.438 63.200 -0.143 0.000 1.838 278 S HN 0.882 nan 8.310 nan 0.000 0.525 279 R N 1.490 122.204 120.500 0.356 0.000 2.562 279 R HA 0.701 5.040 4.340 -0.000 0.000 0.298 279 R C -0.829 175.690 176.300 0.366 0.000 0.961 279 R CA 0.453 56.752 56.100 0.332 0.000 0.881 279 R CB 1.808 32.217 30.300 0.182 0.000 1.159 279 R HN 0.314 nan 8.270 nan 0.000 0.450 280 T N 4.646 119.235 114.554 0.058 0.000 2.906 280 T HA 0.307 4.657 4.350 -0.000 0.000 0.302 280 T C 1.085 175.672 174.700 -0.189 0.000 1.002 280 T CA -0.729 61.267 62.100 -0.173 0.000 0.988 280 T CB 0.297 68.821 68.868 -0.574 0.000 0.972 280 T HN 0.620 nan 8.240 nan 0.000 0.447 281 I N 2.778 123.186 120.570 -0.269 0.000 3.251 281 I HA 0.365 4.535 4.170 -0.000 0.000 0.277 281 I C 0.761 176.739 176.117 -0.231 0.000 1.268 281 I CA -0.270 60.887 61.300 -0.238 0.000 1.449 281 I CB 0.020 37.848 38.000 -0.287 0.000 1.083 281 I HN 0.444 nan 8.210 nan 0.000 0.464 282 S N 0.232 115.771 115.700 -0.267 0.000 2.547 282 S HA 0.323 4.793 4.470 -0.000 0.000 0.270 282 S C 0.616 175.096 174.600 -0.199 0.000 1.150 282 S CA -0.089 57.986 58.200 -0.209 0.000 0.850 282 S CB 1.494 64.570 63.200 -0.208 0.000 1.118 282 S HN 0.282 nan 8.310 nan 0.000 0.461 283 S N 2.585 118.195 115.700 -0.149 0.000 2.522 283 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 283 S C 1.168 175.698 174.600 -0.116 0.000 0.986 283 S CA 0.331 58.448 58.200 -0.138 0.000 0.929 283 S CB -0.549 62.590 63.200 -0.102 0.000 0.769 283 S HN 0.692 nan 8.310 nan 0.000 0.529 284 N N 1.639 120.279 118.700 -0.101 0.000 2.309 284 N HA 0.022 4.762 4.740 -0.000 0.000 0.182 284 N C 0.169 175.647 175.510 -0.053 0.000 1.018 284 N CA 0.485 53.498 53.050 -0.062 0.000 0.876 284 N CB -0.333 38.126 38.487 -0.046 0.000 0.972 284 N HN 0.307 nan 8.380 nan 0.000 0.434 285 V N 1.367 121.217 119.914 -0.107 0.000 2.508 285 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 285 V C 1.075 177.095 176.094 -0.123 0.000 1.041 285 V CA -0.011 62.249 62.300 -0.066 0.000 1.016 285 V CB 1.173 32.917 31.823 -0.132 0.000 0.984 285 V HN 0.190 nan 8.190 nan 0.000 0.478 286 A N 4.415 127.220 122.820 -0.025 0.000 2.070 286 A HA 0.431 4.751 4.320 -0.000 0.000 0.202 286 A C 0.294 177.681 177.584 -0.327 0.000 1.277 286 A CA 0.389 52.271 52.037 -0.259 0.000 0.872 286 A CB 0.379 19.172 19.000 -0.345 0.000 0.933 286 A HN 0.680 nan 8.150 nan 0.000 0.475 287 Y N -1.867 118.695 120.300 0.438 0.000 2.581 287 Y HA 0.713 5.263 4.550 -0.000 0.000 0.345 287 Y C -0.042 176.184 175.900 0.542 0.000 1.036 287 Y CA -0.802 57.572 58.100 0.456 0.000 1.042 287 Y CB 1.850 40.450 38.460 0.233 0.000 1.289 287 Y HN 0.221 nan 8.280 nan 0.000 0.471 288 A N 1.764 124.888 122.820 0.507 0.000 2.547 288 A HA 0.865 5.185 4.320 -0.000 0.000 0.297 288 A C -1.794 175.805 177.584 0.025 0.000 1.056 288 A CA -0.590 51.629 52.037 0.303 0.000 0.688 288 A CB 1.113 20.299 19.000 0.311 0.000 1.282 288 A HN 0.654 nan 8.150 nan 0.000 0.400 289 I N 1.384 121.926 120.570 -0.047 0.000 2.478 289 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 289 I C -0.424 175.410 176.117 -0.471 0.000 1.042 289 I CA -0.309 60.807 61.300 -0.307 0.000 1.067 289 I CB 2.166 40.043 38.000 -0.205 0.000 1.233 289 I HN 0.792 nan 8.210 nan 0.000 0.431 290 Q N 6.184 125.619 119.800 -0.608 0.000 2.325 290 Q HA 0.535 4.875 4.340 -0.000 0.000 0.270 290 Q C -1.852 173.752 176.000 -0.661 0.000 1.020 290 Q CA -0.605 54.898 55.803 -0.500 0.000 0.785 290 Q CB 1.694 30.238 28.738 -0.324 0.000 1.259 290 Q HN 0.482 nan 8.270 nan 0.000 0.452 291 F N 1.972 121.780 119.950 -0.237 0.000 2.421 291 F HA 0.413 4.940 4.527 -0.000 0.000 0.337 291 F C 0.202 175.773 175.800 -0.381 0.000 1.105 291 F CA -0.590 57.153 58.000 -0.429 0.000 1.049 291 F CB 1.572 40.282 39.000 -0.483 0.000 1.139 291 F HN 0.500 nan 8.300 nan 0.000 0.479 292 E N 3.788 123.773 120.200 -0.357 0.000 2.265 292 E HA 0.209 4.559 4.350 -0.000 0.000 0.262 292 E C -1.773 174.659 176.600 -0.280 0.000 0.889 292 E CA -0.579 55.720 56.400 -0.168 0.000 0.789 292 E CB 1.130 30.794 29.700 -0.060 0.000 1.221 292 E HN 0.570 nan 8.360 nan 0.000 0.414 293 W N 3.508 124.814 121.300 0.010 0.000 2.433 293 W HA 0.415 5.075 4.660 -0.000 0.000 0.315 293 W C -0.049 176.470 176.519 -0.000 0.000 1.087 293 W CA -0.849 56.488 57.345 -0.013 0.000 1.205 293 W CB 1.477 30.944 29.460 0.011 0.000 1.288 293 W HN 0.405 nan 8.180 nan 0.000 0.504 294 N N 3.163 121.954 118.700 0.151 0.000 2.354 294 N HA 0.277 5.017 4.740 -0.000 0.000 0.287 294 N C -1.384 174.143 175.510 0.028 0.000 1.016 294 N CA -0.660 52.437 53.050 0.079 0.000 0.871 294 N CB 2.670 41.165 38.487 0.013 0.000 1.299 294 N HN 0.225 nan 8.380 nan 0.000 0.482 295 L N 2.844 124.069 121.223 0.004 0.000 2.275 295 L HA 0.420 4.759 4.340 -0.000 0.000 0.288 295 L C -0.114 176.705 176.870 -0.086 0.000 1.046 295 L CA 0.012 54.779 54.840 -0.121 0.000 0.805 295 L CB 0.434 42.320 42.059 -0.288 0.000 1.193 295 L HN 0.537 nan 8.230 nan 0.000 0.426 296 N N 4.565 123.209 118.700 -0.093 0.000 2.725 296 N HA 0.543 5.283 4.740 -0.000 0.000 0.248 296 N C -1.324 174.148 175.510 -0.065 0.000 1.402 296 N CA -0.213 52.798 53.050 -0.066 0.000 0.766 296 N CB 0.880 39.336 38.487 -0.051 0.000 1.223 296 N HN 0.810 nan 8.380 nan 0.000 0.515 297 A N 0.875 123.652 122.820 -0.070 0.000 2.288 297 A HA 0.646 4.965 4.320 -0.000 0.000 0.328 297 A C 1.010 178.572 177.584 -0.037 0.000 1.123 297 A CA -0.208 51.795 52.037 -0.056 0.000 0.861 297 A CB 0.953 19.910 19.000 -0.072 0.000 1.272 297 A HN 0.538 nan 8.150 nan 0.000 0.490 298 K N -0.156 120.229 120.400 -0.026 0.000 2.296 298 K HA 0.191 4.511 4.320 -0.000 0.000 0.200 298 K C 0.483 177.074 176.600 -0.017 0.000 1.048 298 K CA 1.764 58.040 56.287 -0.018 0.000 0.966 298 K CB -0.554 31.939 32.500 -0.012 0.000 0.754 298 K HN 0.933 nan 8.250 nan 0.000 0.466 299 E N -0.988 119.201 120.200 -0.019 0.000 2.413 299 E HA 0.386 4.736 4.350 -0.000 0.000 0.277 299 E C -0.861 175.727 176.600 -0.020 0.000 0.958 299 E CA -0.567 55.824 56.400 -0.015 0.000 0.779 299 E CB 1.402 31.097 29.700 -0.009 0.000 1.278 299 E HN 0.073 nan 8.360 nan 0.000 0.456 300 S N 1.155 116.847 115.700 -0.013 0.000 2.533 300 S HA 0.131 4.601 4.470 -0.000 0.000 0.282 300 S C -1.744 172.860 174.600 0.007 0.000 1.304 300 S CA -0.783 57.411 58.200 -0.011 0.000 1.063 300 S CB 0.619 63.823 63.200 0.007 0.000 0.881 300 S HN 0.463 nan 8.310 nan 0.000 0.493 301 P HA -0.014 nan 4.420 nan 0.000 0.218 301 P C 0.153 177.540 177.300 0.145 0.000 1.148 301 P CA 1.353 64.499 63.100 0.077 0.000 0.822 301 P CB 0.143 31.869 31.700 0.043 0.000 0.784 302 E N -1.991 118.285 120.200 0.127 0.000 2.359 302 E HA 0.307 4.656 4.350 -0.000 0.000 0.266 302 E C 0.281 176.921 176.600 0.068 0.000 0.920 302 E CA -0.277 56.199 56.400 0.126 0.000 0.788 302 E CB 1.647 31.450 29.700 0.172 0.000 1.279 302 E HN -0.087 nan 8.360 nan 0.000 0.438 303 S N -0.178 115.551 115.700 0.048 0.000 2.526 303 S HA 0.240 4.710 4.470 -0.000 0.000 0.220 303 S C 0.543 175.158 174.600 0.026 0.000 1.017 303 S CA -0.243 57.971 58.200 0.023 0.000 0.930 303 S CB 0.365 63.563 63.200 -0.003 0.000 0.856 303 S HN 0.314 nan 8.310 nan 0.000 0.497 304 N N 0.585 119.309 118.700 0.041 0.000 2.774 304 N HA 0.410 5.150 4.740 -0.000 0.000 0.264 304 N C -1.324 174.211 175.510 0.042 0.000 1.415 304 N CA -0.775 52.295 53.050 0.034 0.000 0.815 304 N CB 1.720 40.225 38.487 0.031 0.000 1.514 304 N HN 0.212 nan 8.380 nan 0.000 0.523 305 I N 1.125 121.710 120.570 0.026 0.000 2.845 305 I HA 0.171 4.340 4.170 -0.000 0.000 0.296 305 I C -0.301 175.839 176.117 0.038 0.000 1.216 305 I CA 0.572 61.883 61.300 0.018 0.000 1.438 305 I CB 0.087 38.090 38.000 0.003 0.000 1.342 305 I HN 0.603 nan 8.210 nan 0.000 0.577 306 A N 4.666 127.510 122.820 0.040 0.000 2.577 306 A HA 0.449 4.768 4.320 -0.000 0.000 0.297 306 A C -0.336 177.282 177.584 0.058 0.000 1.060 306 A CA -0.603 51.480 52.037 0.076 0.000 0.697 306 A CB 0.979 20.072 19.000 0.155 0.000 1.281 306 A HN 0.623 nan 8.150 nan 0.000 0.402 307 T N 2.268 116.857 114.554 0.058 0.000 2.792 307 T HA 0.240 4.590 4.350 -0.000 0.000 0.286 307 T C 0.398 175.145 174.700 0.078 0.000 0.970 307 T CA 0.582 62.699 62.100 0.028 0.000 1.187 307 T CB -0.437 68.444 68.868 0.021 0.000 0.915 307 T HN 0.606 nan 8.240 nan 0.000 0.529 308 L N 5.601 126.788 121.223 -0.060 0.000 2.361 308 L HA 0.421 4.761 4.340 -0.000 0.000 0.278 308 L C 0.487 177.331 176.870 -0.043 0.000 1.113 308 L CA -0.038 54.711 54.840 -0.151 0.000 0.849 308 L CB 0.342 42.089 42.059 -0.520 0.000 1.155 308 L HN 0.792 nan 8.230 nan 0.000 0.452 309 T N 0.309 114.958 114.554 0.158 0.000 2.912 309 T HA 0.577 4.927 4.350 -0.000 0.000 0.299 309 T C -0.301 174.480 174.700 0.135 0.000 1.052 309 T CA -0.419 61.727 62.100 0.077 0.000 0.996 309 T CB 1.687 70.602 68.868 0.078 0.000 1.070 309 T HN 0.632 nan 8.240 nan 0.000 0.465 310 T N 0.000 114.533 114.554 -0.035 0.000 2.779 310 T HA 0.630 4.980 4.350 -0.000 0.000 0.280 310 T C 0.438 175.165 174.700 0.045 0.000 0.987 310 T CA -0.590 61.505 62.100 -0.010 0.000 0.966 310 T CB 0.840 69.540 68.868 -0.280 0.000 0.933 310 T HN 1.086 nan 8.240 nan 0.000 0.442 311 S N 3.657 119.425 115.700 0.113 0.000 2.568 311 S HA 0.291 4.761 4.470 -0.000 0.000 0.282 311 S C -2.520 172.093 174.600 0.023 0.000 1.338 311 S CA -0.967 57.288 58.200 0.091 0.000 1.045 311 S CB -0.578 62.716 63.200 0.157 0.000 0.873 311 S HN 0.616 nan 8.310 nan 0.000 0.516 312 P HA 0.192 nan 4.420 nan 0.000 0.264 312 P C -0.932 176.056 177.300 -0.519 0.000 1.193 312 P CA -0.007 62.859 63.100 -0.390 0.000 0.763 312 P CB 0.061 31.428 31.700 -0.555 0.000 0.810 313 F N 4.681 124.324 119.950 -0.513 0.000 2.458 313 F HA 0.552 5.079 4.527 -0.000 0.000 0.336 313 F C -0.999 174.635 175.800 -0.277 0.000 1.114 313 F CA -1.153 56.583 58.000 -0.439 0.000 0.987 313 F CB 0.602 39.562 39.000 -0.066 0.000 1.130 313 F HN 0.149 nan 8.300 nan 0.000 0.458 314 F N 6.913 126.504 119.950 -0.598 0.000 2.422 314 F HA 0.640 5.167 4.527 -0.000 0.000 0.333 314 F C -0.654 174.814 175.800 -0.552 0.000 1.095 314 F CA -0.981 56.760 58.000 -0.432 0.000 1.038 314 F CB 1.256 40.105 39.000 -0.251 0.000 1.156 314 F HN 0.407 nan 8.300 nan 0.000 0.483 315 F N -1.087 118.762 119.950 -0.169 0.000 2.668 315 F HA 0.830 5.357 4.527 -0.000 0.000 0.309 315 F C -1.132 174.650 175.800 -0.030 0.000 1.117 315 F CA -1.201 56.730 58.000 -0.115 0.000 0.951 315 F CB 1.328 40.329 39.000 0.002 0.000 1.323 315 F HN 0.277 nan 8.300 nan 0.000 0.451 316 S N 0.459 116.239 115.700 0.133 0.000 2.599 316 S HA 0.835 5.305 4.470 -0.000 0.000 0.294 316 S C -1.821 172.897 174.600 0.197 0.000 1.094 316 S CA -0.718 57.483 58.200 0.003 0.000 0.931 316 S CB 2.059 65.245 63.200 -0.023 0.000 1.093 316 S HN 0.897 nan 8.310 nan 0.000 0.488 317 Y N -1.459 118.938 120.300 0.162 0.000 2.609 317 Y HA 0.685 5.235 4.550 -0.000 0.000 0.336 317 Y C -1.343 174.682 175.900 0.209 0.000 1.129 317 Y CA -1.527 56.688 58.100 0.191 0.000 1.040 317 Y CB 0.040 38.532 38.460 0.052 0.000 1.310 317 Y HN 0.505 nan 8.280 nan 0.000 0.460 318 I N 4.565 125.503 120.570 0.614 0.000 2.517 318 I HA 0.260 4.429 4.170 -0.000 0.000 0.285 318 I C 0.547 176.919 176.117 0.424 0.000 1.106 318 I CA -0.143 61.365 61.300 0.348 0.000 1.402 318 I CB 0.423 38.503 38.000 0.133 0.000 1.399 318 I HN 0.726 nan 8.210 nan 0.000 0.535 319 R N 4.371 125.015 120.500 0.240 0.000 2.553 319 R HA 0.512 4.851 4.340 -0.000 0.000 0.263 319 R C -0.354 176.001 176.300 0.090 0.000 1.066 319 R CA -0.872 55.355 56.100 0.211 0.000 1.135 319 R CB 0.889 31.235 30.300 0.077 0.000 1.148 319 R HN 0.398 nan 8.270 nan 0.000 0.558 320 E N 1.427 121.653 120.200 0.043 0.000 2.373 320 E HA -0.007 4.343 4.350 -0.000 0.000 0.263 320 E C -0.431 176.166 176.600 -0.005 0.000 1.073 320 E CA 0.346 56.760 56.400 0.023 0.000 0.894 320 E CB 0.473 30.160 29.700 -0.022 0.000 1.008 320 E HN 0.724 nan 8.360 nan 0.000 0.420 321 D N 0.000 120.410 120.400 0.017 0.000 6.856 321 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 321 D CA 0.000 54.001 54.000 0.002 0.000 0.868 321 D CB 0.000 40.806 40.800 0.009 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683