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_F 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 0.000 176.158 176.117 0.069 0.000 1.063 131 I CA 0.000 61.318 61.300 0.030 0.000 1.566 131 I CB 0.000 38.034 38.000 0.057 0.000 1.214 132 N N 1.309 120.054 118.700 0.076 0.000 2.118 132 N HA 0.363 5.103 4.740 -0.000 0.000 0.226 132 N C -0.101 175.540 175.510 0.217 0.000 1.305 132 N CA 0.682 53.786 53.050 0.090 0.000 0.890 132 N CB 1.557 40.029 38.487 -0.025 0.000 1.118 132 N HN 0.699 nan 8.380 nan 0.000 0.511 133 T N 0.953 115.555 114.554 0.079 0.000 2.881 133 T HA 0.430 4.780 4.350 -0.000 0.000 0.291 133 T C -1.587 172.794 174.700 -0.532 0.000 0.990 133 T CA -0.421 61.548 62.100 -0.218 0.000 0.976 133 T CB 2.104 70.666 68.868 -0.509 0.000 0.970 133 T HN -0.103 nan 8.240 nan 0.000 0.438 134 L N 5.755 126.558 121.223 -0.701 0.000 2.333 134 L HA 0.927 5.267 4.340 -0.000 0.000 0.280 134 L C -1.585 175.224 176.870 -0.102 0.000 1.004 134 L CA -0.121 54.337 54.840 -0.637 0.000 0.820 134 L CB 0.896 42.273 42.059 -1.135 0.000 1.247 134 L HN 0.811 nan 8.230 nan 0.000 0.416 135 W N 2.374 123.596 121.300 -0.131 0.000 2.959 135 W HA 0.456 5.116 4.660 -0.000 0.000 0.358 135 W C -0.088 176.432 176.519 0.002 0.000 1.228 135 W CA -0.495 56.830 57.345 -0.034 0.000 1.183 135 W CB 0.167 29.605 29.460 -0.037 0.000 1.467 135 W HN 0.488 nan 8.180 nan 0.000 0.578 136 T N -0.429 114.168 114.554 0.071 0.000 3.129 136 T HA 0.457 4.807 4.350 -0.000 0.000 0.251 136 T C 0.958 175.429 174.700 -0.382 0.000 1.117 136 T CA 0.770 62.817 62.100 -0.088 0.000 1.034 136 T CB -0.798 68.042 68.868 -0.048 0.000 0.968 136 T HN 1.998 nan 8.240 nan 0.000 0.526 137 G N 1.289 109.441 108.800 -1.080 0.000 2.787 137 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.685 137 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.685 137 G C -0.590 173.730 174.900 -0.965 0.000 1.437 137 G CA -0.681 43.623 45.100 -1.327 0.000 0.872 137 G HN 0.585 nan 8.290 nan 0.000 0.566 138 I N 0.794 120.858 120.570 -0.843 0.000 2.441 138 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 138 I C 0.973 176.930 176.117 -0.265 0.000 1.049 138 I CA -0.122 60.895 61.300 -0.471 0.000 1.381 138 I CB 1.322 39.122 38.000 -0.334 0.000 1.409 138 I HN 0.772 nan 8.210 nan 0.000 0.523 139 K N 4.121 124.417 120.400 -0.174 0.000 3.419 139 K HA -0.131 4.189 4.320 -0.000 0.000 0.272 139 K C -2.299 174.234 176.600 -0.111 0.000 0.973 139 K CA 0.014 56.236 56.287 -0.108 0.000 0.749 139 K CB -1.121 31.330 32.500 -0.082 0.000 1.403 139 K HN 0.410 nan 8.250 nan 0.000 0.456 140 P HA 0.244 nan 4.420 nan 0.000 0.274 140 P C -2.396 174.864 177.300 -0.068 0.000 1.237 140 P CA -1.149 61.890 63.100 -0.102 0.000 0.793 140 P CB 0.452 32.091 31.700 -0.103 0.000 0.977 141 P HA 0.262 nan 4.420 nan 0.000 0.274 141 P C -2.573 174.705 177.300 -0.037 0.000 1.256 141 P CA -1.991 61.085 63.100 -0.041 0.000 0.795 141 P CB -1.251 30.429 31.700 -0.033 0.000 1.038 142 P HA -0.020 nan 4.420 nan 0.000 0.256 142 P C 0.258 177.543 177.300 -0.024 0.000 1.189 142 P CA 0.706 63.787 63.100 -0.032 0.000 0.808 142 P CB -0.584 31.098 31.700 -0.030 0.000 0.793 143 N N 1.754 120.440 118.700 -0.023 0.000 2.197 143 N HA 0.092 4.832 4.740 -0.000 0.000 0.228 143 N C -0.536 174.974 175.510 -0.001 0.000 1.212 143 N CA -0.384 52.660 53.050 -0.011 0.000 0.883 143 N CB -0.454 38.027 38.487 -0.011 0.000 1.107 143 N HN 0.343 nan 8.380 nan 0.000 0.519 144 C N -1.950 117.347 119.300 -0.006 0.000 3.288 144 C HA 0.634 5.094 4.460 -0.000 0.000 0.318 144 C C -1.449 173.540 174.990 -0.002 0.000 1.356 144 C CA -1.038 57.983 59.018 0.005 0.000 1.359 144 C CB 1.279 29.030 27.740 0.018 0.000 1.688 144 C HN 0.235 nan 8.230 nan 0.000 0.467 145 Q N 1.075 120.880 119.800 0.009 0.000 2.381 145 Q HA 0.501 4.841 4.340 -0.000 0.000 0.263 145 Q C 0.269 176.275 176.000 0.011 0.000 1.030 145 Q CA -0.362 55.443 55.803 0.004 0.000 0.772 145 Q CB 1.867 30.610 28.738 0.008 0.000 1.232 145 Q HN 0.732 nan 8.270 nan 0.000 0.476 146 I N 0.693 121.260 120.570 -0.005 0.000 2.270 146 I HA -0.060 4.110 4.170 -0.000 0.000 0.239 146 I C 0.586 176.705 176.117 0.003 0.000 1.080 146 I CA 0.428 61.728 61.300 0.000 0.000 1.383 146 I CB 0.314 38.293 38.000 -0.036 0.000 1.097 146 I HN 0.279 nan 8.210 nan 0.000 0.420 147 V N 3.188 123.095 119.914 -0.012 0.000 2.540 147 V HA -0.097 4.023 4.120 -0.000 0.000 0.297 147 V C 1.453 177.549 176.094 0.003 0.000 1.024 147 V CA 0.253 62.549 62.300 -0.007 0.000 1.105 147 V CB 0.485 32.297 31.823 -0.018 0.000 0.938 147 V HN 0.496 nan 8.190 nan 0.000 0.482 148 E N 4.454 124.660 120.200 0.010 0.000 2.049 148 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 148 E C 0.674 177.280 176.600 0.011 0.000 1.007 148 E CA 1.742 58.151 56.400 0.016 0.000 0.809 148 E CB -0.140 29.571 29.700 0.019 0.000 0.749 148 E HN 0.643 nan 8.360 nan 0.000 0.450 149 N N 1.026 119.729 118.700 0.005 0.000 3.271 149 N HA 0.116 4.856 4.740 -0.000 0.000 0.303 149 N C -1.360 174.149 175.510 -0.001 0.000 1.415 149 N CA 0.173 53.225 53.050 0.003 0.000 1.159 149 N CB 1.164 39.653 38.487 0.002 0.000 1.432 149 N HN 0.172 nan 8.380 nan 0.000 0.521 150 T N -1.208 113.345 114.554 -0.001 0.000 2.885 150 T HA 0.260 4.610 4.350 -0.000 0.000 0.285 150 T C 0.564 175.262 174.700 -0.003 0.000 1.019 150 T CA -0.514 61.583 62.100 -0.005 0.000 1.010 150 T CB 1.409 70.271 68.868 -0.009 0.000 1.022 150 T HN 0.017 nan 8.240 nan 0.000 0.466 151 D N 1.458 121.854 120.400 -0.005 0.000 2.213 151 D HA 0.154 4.794 4.640 -0.000 0.000 0.205 151 D C 0.470 176.767 176.300 -0.005 0.000 0.961 151 D CA 0.989 54.986 54.000 -0.004 0.000 0.853 151 D CB 0.333 41.130 40.800 -0.005 0.000 0.967 151 D HN 0.561 nan 8.370 nan 0.000 0.496 152 T N 0.553 115.102 114.554 -0.008 0.000 2.885 152 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 152 T C -0.191 174.501 174.700 -0.013 0.000 1.019 152 T CA -0.967 61.127 62.100 -0.010 0.000 1.010 152 T CB 1.315 70.175 68.868 -0.013 0.000 1.022 152 T HN -0.162 nan 8.240 nan 0.000 0.466 153 N N 3.313 122.005 118.700 -0.013 0.000 2.365 153 N HA 0.063 4.803 4.740 -0.000 0.000 0.265 153 N C 0.301 175.795 175.510 -0.026 0.000 1.288 153 N CA 0.042 53.082 53.050 -0.016 0.000 0.869 153 N CB 0.389 38.867 38.487 -0.015 0.000 1.071 153 N HN 0.743 nan 8.380 nan 0.000 0.480 154 D N -0.538 119.842 120.400 -0.032 0.000 2.501 154 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 154 D C 0.339 176.600 176.300 -0.065 0.000 1.202 154 D CA -0.543 53.429 54.000 -0.047 0.000 0.829 154 D CB 0.043 40.815 40.800 -0.047 0.000 1.023 154 D HN 0.418 nan 8.370 nan 0.000 0.499 155 G N -0.345 108.418 108.800 -0.061 0.000 2.718 155 G HA2 0.504 4.464 3.960 -0.000 0.000 0.295 155 G HA3 0.504 4.464 3.960 -0.000 0.000 0.295 155 G C -1.420 173.440 174.900 -0.067 0.000 1.421 155 G CA -1.107 43.944 45.100 -0.082 0.000 0.902 155 G HN -0.024 nan 8.290 nan 0.000 0.501 156 K N 1.011 121.364 120.400 -0.078 0.000 2.334 156 K HA 0.392 4.712 4.320 -0.000 0.000 0.265 156 K C -0.878 175.681 176.600 -0.068 0.000 1.039 156 K CA -0.650 55.599 56.287 -0.063 0.000 0.920 156 K CB 2.144 34.609 32.500 -0.058 0.000 1.160 156 K HN 0.281 nan 8.250 nan 0.000 0.451 157 L N 2.752 123.948 121.223 -0.045 0.000 2.265 157 L HA 0.261 4.601 4.340 -0.000 0.000 0.288 157 L C -0.662 176.206 176.870 -0.004 0.000 1.058 157 L CA 0.381 55.202 54.840 -0.031 0.000 0.809 157 L CB 1.334 43.394 42.059 0.000 0.000 1.179 157 L HN 0.465 nan 8.230 nan 0.000 0.429 158 T N 6.789 121.356 114.554 0.022 0.000 2.743 158 T HA 0.553 4.903 4.350 -0.000 0.000 0.292 158 T C -0.865 173.935 174.700 0.167 0.000 0.972 158 T CA -0.123 62.023 62.100 0.077 0.000 0.967 158 T CB 0.612 69.554 68.868 0.123 0.000 0.926 158 T HN 0.465 nan 8.240 nan 0.000 0.459 159 L N 5.434 126.762 121.223 0.175 0.000 2.409 159 L HA 0.736 5.076 4.340 -0.000 0.000 0.272 159 L C -1.366 175.692 176.870 0.312 0.000 0.980 159 L CA -0.607 54.391 54.840 0.263 0.000 0.826 159 L CB 1.780 43.979 42.059 0.233 0.000 1.268 159 L HN 0.409 nan 8.230 nan 0.000 0.407 160 V N 6.162 126.287 119.914 0.352 0.000 2.483 160 V HA 0.526 4.646 4.120 -0.000 0.000 0.297 160 V C -0.406 175.803 176.094 0.190 0.000 1.027 160 V CA -0.541 61.938 62.300 0.298 0.000 0.855 160 V CB 1.612 33.577 31.823 0.237 0.000 0.995 160 V HN 0.601 nan 8.190 nan 0.000 0.424 161 L N 5.202 126.503 121.223 0.131 0.000 2.333 161 L HA 0.729 5.069 4.340 -0.000 0.000 0.280 161 L C -0.777 176.153 176.870 0.099 0.000 1.004 161 L CA -0.754 54.143 54.840 0.095 0.000 0.820 161 L CB 2.030 44.185 42.059 0.161 0.000 1.247 161 L HN 0.365 nan 8.230 nan 0.000 0.416 162 V N 3.062 123.011 119.914 0.059 0.000 2.487 162 V HA 0.282 4.402 4.120 -0.000 0.000 0.298 162 V C 0.076 176.176 176.094 0.010 0.000 1.028 162 V CA -0.998 61.340 62.300 0.064 0.000 0.860 162 V CB 1.936 33.737 31.823 -0.038 0.000 0.991 162 V HN 0.629 nan 8.190 nan 0.000 0.427 163 K N 3.583 123.980 120.400 -0.005 0.000 2.412 163 K HA 0.157 4.477 4.320 -0.000 0.000 0.284 163 K C -0.226 176.293 176.600 -0.135 0.000 1.046 163 K CA 0.129 56.303 56.287 -0.188 0.000 0.999 163 K CB 0.177 32.458 32.500 -0.366 0.000 0.941 163 K HN 0.557 nan 8.250 nan 0.000 0.474 164 N N 2.574 121.193 118.700 -0.134 0.000 2.648 164 N HA 0.186 4.926 4.740 -0.000 0.000 0.261 164 N C 0.146 175.600 175.510 -0.094 0.000 1.138 164 N CA 0.663 53.650 53.050 -0.105 0.000 0.804 164 N CB 0.917 39.344 38.487 -0.100 0.000 1.237 164 N HN 0.756 nan 8.380 nan 0.000 0.532 165 G N 2.632 111.379 108.800 -0.088 0.000 2.660 165 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.321 165 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.321 165 G C 0.937 175.790 174.900 -0.077 0.000 1.246 165 G CA 0.427 45.483 45.100 -0.074 0.000 1.000 165 G HN 0.799 nan 8.290 nan 0.000 0.550 166 G N -0.114 108.653 108.800 -0.055 0.000 2.920 166 G HA2 0.483 4.443 3.960 -0.000 0.000 0.208 166 G HA3 0.483 4.443 3.960 -0.000 0.000 0.208 166 G C 0.624 175.506 174.900 -0.031 0.000 1.159 166 G CA 0.939 46.014 45.100 -0.042 0.000 0.784 166 G HN 0.675 nan 8.290 nan 0.000 0.535 167 L N -0.674 120.515 121.223 -0.056 0.000 2.304 167 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 167 L C -0.449 176.325 176.870 -0.159 0.000 1.010 167 L CA -1.248 53.548 54.840 -0.073 0.000 0.813 167 L CB 2.179 44.198 42.059 -0.066 0.000 1.315 167 L HN -0.280 nan 8.230 nan 0.000 0.445 168 V N 0.880 120.615 119.914 -0.299 0.000 2.435 168 V HA 0.331 4.451 4.120 -0.000 0.000 0.290 168 V C -0.461 175.397 176.094 -0.394 0.000 1.030 168 V CA -0.637 61.431 62.300 -0.387 0.000 0.881 168 V CB 1.577 33.039 31.823 -0.602 0.000 0.983 168 V HN 0.617 nan 8.190 nan 0.000 0.445 169 N N 3.331 121.868 118.700 -0.271 0.000 2.434 169 N HA 0.573 5.313 4.740 -0.000 0.000 0.272 169 N C 0.114 175.405 175.510 -0.366 0.000 1.040 169 N CA 0.058 52.938 53.050 -0.284 0.000 0.956 169 N CB 1.855 40.234 38.487 -0.179 0.000 1.108 169 N HN 0.861 nan 8.380 nan 0.000 0.481 170 G N 0.608 108.987 108.800 -0.702 0.000 2.453 170 G HA2 0.531 4.491 3.960 -0.000 0.000 0.323 170 G HA3 0.531 4.491 3.960 -0.000 0.000 0.323 170 G C -1.854 172.682 174.900 -0.606 0.000 1.198 170 G CA -0.278 44.176 45.100 -1.077 0.000 0.959 170 G HN 0.431 nan 8.290 nan 0.000 0.482 171 Y N 1.106 121.275 120.300 -0.220 0.000 2.362 171 Y HA 0.582 5.132 4.550 -0.000 0.000 0.326 171 Y C -1.638 174.416 175.900 0.257 0.000 1.083 171 Y CA -1.124 57.053 58.100 0.130 0.000 1.073 171 Y CB 1.931 40.491 38.460 0.167 0.000 1.211 171 Y HN 0.640 nan 8.280 nan 0.000 0.433 172 V N 6.524 126.536 119.914 0.163 0.000 2.733 172 V HA 0.880 5.000 4.120 -0.000 0.000 0.306 172 V C -1.525 174.603 176.094 0.057 0.000 1.084 172 V CA 0.290 62.702 62.300 0.186 0.000 0.905 172 V CB 1.927 33.849 31.823 0.165 0.000 1.010 172 V HN 1.026 nan 8.190 nan 0.000 0.424 173 S N 6.373 122.117 115.700 0.073 0.000 2.579 173 S HA 0.869 5.339 4.470 -0.000 0.000 0.272 173 S C -1.570 172.994 174.600 -0.061 0.000 1.141 173 S CA -0.786 57.427 58.200 0.021 0.000 0.843 173 S CB 1.951 65.153 63.200 0.003 0.000 1.122 173 S HN 1.207 nan 8.310 nan 0.000 0.468 174 L N 1.693 122.787 121.223 -0.216 0.000 2.408 174 L HA 0.851 5.191 4.340 -0.000 0.000 0.268 174 L C -1.613 175.115 176.870 -0.237 0.000 0.986 174 L CA -0.493 54.157 54.840 -0.316 0.000 0.820 174 L CB 2.049 43.688 42.059 -0.700 0.000 1.303 174 L HN 0.735 nan 8.230 nan 0.000 0.411 175 V N 3.822 123.633 119.914 -0.172 0.000 2.540 175 V HA 0.729 4.849 4.120 -0.000 0.000 0.302 175 V C 0.561 176.567 176.094 -0.147 0.000 1.035 175 V CA -0.451 61.770 62.300 -0.132 0.000 0.873 175 V CB 1.540 33.318 31.823 -0.074 0.000 0.992 175 V HN 0.914 nan 8.190 nan 0.000 0.428 176 G N 2.458 111.161 108.800 -0.162 0.000 2.415 176 G HA2 0.463 4.423 3.960 -0.000 0.000 0.269 176 G HA3 0.463 4.423 3.960 -0.000 0.000 0.269 176 G C 0.447 175.282 174.900 -0.109 0.000 1.209 176 G CA -0.125 44.877 45.100 -0.163 0.000 0.835 176 G HN 0.519 nan 8.290 nan 0.000 0.534 177 V N 1.500 121.357 119.914 -0.094 0.000 2.854 177 V HA 0.084 4.204 4.120 -0.000 0.000 0.236 177 V C 1.781 177.839 176.094 -0.060 0.000 1.157 177 V CA 1.243 63.503 62.300 -0.067 0.000 1.187 177 V CB -0.038 31.751 31.823 -0.056 0.000 0.949 177 V HN 0.836 nan 8.190 nan 0.000 0.488 178 S N 0.321 115.982 115.700 -0.064 0.000 2.614 178 S HA 0.075 4.545 4.470 -0.000 0.000 0.265 178 S C 0.725 175.289 174.600 -0.060 0.000 1.303 178 S CA -0.135 58.033 58.200 -0.054 0.000 1.000 178 S CB 0.957 64.128 63.200 -0.049 0.000 0.935 178 S HN 0.328 nan 8.310 nan 0.000 0.551 179 D N 1.477 121.849 120.400 -0.046 0.000 2.178 179 D HA -0.026 4.614 4.640 -0.000 0.000 0.201 179 D C 1.926 178.193 176.300 -0.054 0.000 0.980 179 D CA 1.679 55.653 54.000 -0.044 0.000 0.842 179 D CB -0.730 40.052 40.800 -0.030 0.000 0.948 179 D HN 0.733 nan 8.370 nan 0.000 0.472 180 T N -0.013 114.509 114.554 -0.054 0.000 2.737 180 T HA -0.087 4.262 4.350 -0.000 0.000 0.265 180 T C 2.238 176.886 174.700 -0.088 0.000 1.038 180 T CA 0.720 62.786 62.100 -0.057 0.000 1.144 180 T CB -0.380 68.461 68.868 -0.045 0.000 0.866 180 T HN -0.018 nan 8.240 nan 0.000 0.434 181 V N 2.595 122.444 119.914 -0.108 0.000 2.343 181 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 181 V C 1.957 177.913 176.094 -0.230 0.000 1.051 181 V CA 1.396 63.596 62.300 -0.168 0.000 1.036 181 V CB -0.536 31.188 31.823 -0.166 0.000 0.654 181 V HN 0.465 nan 8.190 nan 0.000 0.451 182 N N -0.137 118.461 118.700 -0.171 0.000 2.434 182 N HA -0.012 4.728 4.740 -0.000 0.000 0.196 182 N C 1.340 176.777 175.510 -0.121 0.000 1.183 182 N CA 0.455 53.406 53.050 -0.166 0.000 0.849 182 N CB 0.305 38.733 38.487 -0.098 0.000 0.992 182 N HN 0.620 nan 8.380 nan 0.000 0.460 183 Q N -0.847 118.885 119.800 -0.113 0.000 2.164 183 Q HA 0.312 4.652 4.340 -0.000 0.000 0.226 183 Q C 1.484 177.452 176.000 -0.053 0.000 0.813 183 Q CA -0.182 55.585 55.803 -0.060 0.000 0.978 183 Q CB 0.533 29.250 28.738 -0.036 0.000 1.149 183 Q HN 0.283 nan 8.270 nan 0.000 0.489 184 M N -0.251 119.275 119.600 -0.123 0.000 2.159 184 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 184 M C 0.568 176.939 176.300 0.119 0.000 1.063 184 M CA 1.389 56.649 55.300 -0.066 0.000 1.110 184 M CB 0.024 32.518 32.600 -0.177 0.000 1.374 184 M HN 0.152 nan 8.290 nan 0.000 0.411 185 F N -0.091 119.772 119.950 -0.144 0.000 2.725 185 F HA 0.062 4.589 4.527 -0.000 0.000 0.303 185 F C 2.096 177.843 175.800 -0.087 0.000 1.167 185 F CA 0.449 58.347 58.000 -0.170 0.000 1.403 185 F CB -1.578 37.208 39.000 -0.357 0.000 1.077 185 F HN 0.040 nan 8.300 nan 0.000 0.537 186 T N -0.337 114.287 114.554 0.115 0.000 3.113 186 T HA 0.027 4.377 4.350 -0.000 0.000 0.256 186 T C 0.967 175.695 174.700 0.047 0.000 1.131 186 T CA 0.588 62.727 62.100 0.065 0.000 1.074 186 T CB 0.052 68.941 68.868 0.036 0.000 0.944 186 T HN 0.235 nan 8.240 nan 0.000 0.516 187 Q N 0.348 120.181 119.800 0.055 0.000 2.378 187 Q HA 0.351 4.691 4.340 -0.000 0.000 0.276 187 Q C 0.751 176.758 176.000 0.011 0.000 1.083 187 Q CA -0.703 55.118 55.803 0.030 0.000 0.856 187 Q CB 1.465 30.221 28.738 0.030 0.000 1.383 187 Q HN 0.251 nan 8.270 nan 0.000 0.458 188 K N -1.065 119.332 120.400 -0.004 0.000 2.365 188 K HA 0.059 4.379 4.320 -0.000 0.000 0.197 188 K C 0.593 177.170 176.600 -0.038 0.000 1.042 188 K CA 0.473 56.743 56.287 -0.027 0.000 0.987 188 K CB 0.297 32.785 32.500 -0.020 0.000 0.779 188 K HN 0.408 nan 8.250 nan 0.000 0.484 189 S N -0.026 115.666 115.700 -0.014 0.000 2.570 189 S HA 0.813 5.283 4.470 -0.000 0.000 0.286 189 S C -0.880 173.738 174.600 0.029 0.000 1.099 189 S CA -0.494 57.701 58.200 -0.009 0.000 0.913 189 S CB 2.351 65.548 63.200 -0.006 0.000 1.085 189 S HN 0.372 nan 8.310 nan 0.000 0.480 190 A N 0.821 123.671 122.820 0.050 0.000 2.599 190 A HA 0.805 5.125 4.320 -0.000 0.000 0.294 190 A C -0.675 176.977 177.584 0.115 0.000 1.055 190 A CA -0.485 51.615 52.037 0.105 0.000 0.683 190 A CB 1.259 20.390 19.000 0.218 0.000 1.278 190 A HN 1.329 nan 8.150 nan 0.000 0.412 191 T N 1.006 115.625 114.554 0.108 0.000 2.971 191 T HA 0.650 5.000 4.350 -0.000 0.000 0.304 191 T C -1.537 173.237 174.700 0.123 0.000 1.038 191 T CA -0.216 61.953 62.100 0.117 0.000 1.007 191 T CB 0.333 69.247 68.868 0.077 0.000 1.055 191 T HN 0.618 nan 8.240 nan 0.000 0.451 192 I N 4.198 124.882 120.570 0.191 0.000 2.436 192 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 192 I C -0.328 175.962 176.117 0.288 0.000 1.010 192 I CA -0.680 60.741 61.300 0.202 0.000 1.098 192 I CB 2.116 40.220 38.000 0.173 0.000 1.266 192 I HN 0.503 nan 8.210 nan 0.000 0.434 193 Q N 7.117 127.037 119.800 0.200 0.000 2.310 193 Q HA 0.602 4.942 4.340 -0.000 0.000 0.270 193 Q C -1.867 174.237 176.000 0.173 0.000 1.025 193 Q CA -0.680 55.226 55.803 0.172 0.000 0.772 193 Q CB 2.084 30.880 28.738 0.096 0.000 1.253 193 Q HN 0.612 nan 8.270 nan 0.000 0.450 194 L N 4.001 125.356 121.223 0.221 0.000 2.325 194 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 194 L C -0.364 176.560 176.870 0.090 0.000 1.004 194 L CA -0.644 54.313 54.840 0.195 0.000 0.823 194 L CB 1.640 43.888 42.059 0.315 0.000 1.236 194 L HN 0.464 nan 8.230 nan 0.000 0.415 195 R N 4.696 125.187 120.500 -0.015 0.000 2.229 195 R HA 0.586 4.926 4.340 -0.000 0.000 0.332 195 R C -1.072 175.017 176.300 -0.352 0.000 0.989 195 R CA -0.548 55.411 56.100 -0.235 0.000 0.842 195 R CB 1.304 31.486 30.300 -0.196 0.000 1.119 195 R HN 0.506 nan 8.270 nan 0.000 0.456 196 L N 4.444 125.414 121.223 -0.422 0.000 2.296 196 L HA 0.480 4.820 4.340 -0.000 0.000 0.286 196 L C -0.839 175.624 176.870 -0.677 0.000 1.023 196 L CA -0.892 53.686 54.840 -0.437 0.000 0.812 196 L CB 0.637 42.603 42.059 -0.156 0.000 1.223 196 L HN 0.475 nan 8.230 nan 0.000 0.421 197 Y N 2.419 122.498 120.300 -0.368 0.000 2.393 197 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 197 Y C -0.368 175.274 175.900 -0.431 0.000 0.988 197 Y CA -0.629 57.343 58.100 -0.214 0.000 1.078 197 Y CB 1.907 40.325 38.460 -0.070 0.000 1.203 197 Y HN 0.283 nan 8.280 nan 0.000 0.453 198 F N 1.339 121.480 119.950 0.318 0.000 2.563 198 F HA 0.365 4.891 4.527 -0.000 0.000 0.316 198 F C 0.045 176.002 175.800 0.262 0.000 1.076 198 F CA -1.300 56.867 58.000 0.278 0.000 0.921 198 F CB 1.363 40.546 39.000 0.306 0.000 1.209 198 F HN 0.518 nan 8.300 nan 0.000 0.462 199 D N -0.472 120.150 120.400 0.371 0.000 2.398 199 D HA 0.095 4.735 4.640 -0.000 0.000 0.264 199 D C 1.153 177.638 176.300 0.308 0.000 1.263 199 D CA -0.132 54.015 54.000 0.245 0.000 1.037 199 D CB 0.113 41.012 40.800 0.165 0.000 1.101 199 D HN 0.422 nan 8.370 nan 0.000 0.551 200 S N -1.716 114.100 115.700 0.194 0.000 2.515 200 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 200 S C 1.434 176.207 174.600 0.287 0.000 0.987 200 S CA 0.363 58.693 58.200 0.217 0.000 0.936 200 S CB -0.458 62.800 63.200 0.097 0.000 0.766 200 S HN 0.345 nan 8.310 nan 0.000 0.528 201 S N 0.429 116.272 115.700 0.239 0.000 2.575 201 S HA 0.461 4.931 4.470 -0.000 0.000 0.215 201 S C 1.356 176.077 174.600 0.201 0.000 0.966 201 S CA 0.289 58.605 58.200 0.193 0.000 0.911 201 S CB 0.084 63.372 63.200 0.145 0.000 0.780 201 S HN 1.007 nan 8.310 nan 0.000 0.514 202 G N 2.316 111.283 108.800 0.278 0.000 2.136 202 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.242 202 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.242 202 G C -0.299 174.787 174.900 0.309 0.000 0.989 202 G CA -0.404 44.809 45.100 0.188 0.000 0.682 202 G HN 0.444 nan 8.290 nan 0.000 0.522 203 N N -0.064 118.851 118.700 0.358 0.000 2.498 203 N HA 0.478 5.218 4.740 -0.000 0.000 0.287 203 N C 0.234 175.977 175.510 0.388 0.000 1.097 203 N CA -0.628 52.627 53.050 0.342 0.000 0.973 203 N CB 1.762 40.371 38.487 0.204 0.000 1.153 203 N HN 0.269 nan 8.380 nan 0.000 0.472 204 L N 2.033 123.432 121.223 0.295 0.000 2.499 204 L HA 0.098 4.438 4.340 -0.000 0.000 0.273 204 L C -0.379 176.489 176.870 -0.002 0.000 1.195 204 L CA 0.333 55.164 54.840 -0.014 0.000 0.882 204 L CB 0.089 42.135 42.059 -0.023 0.000 1.133 204 L HN 0.390 nan 8.230 nan 0.000 0.483 205 L N 6.441 127.629 121.223 -0.057 0.000 2.282 205 L HA 0.180 4.520 4.340 -0.000 0.000 0.287 205 L C 1.388 178.261 176.870 0.004 0.000 1.075 205 L CA -0.192 54.653 54.840 0.009 0.000 0.839 205 L CB 0.563 42.644 42.059 0.037 0.000 1.219 205 L HN 0.780 nan 8.230 nan 0.000 0.434 206 T N 0.361 114.921 114.554 0.011 0.000 2.821 206 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 206 T C 1.247 175.959 174.700 0.021 0.000 1.046 206 T CA 1.345 63.453 62.100 0.013 0.000 1.139 206 T CB 0.021 68.900 68.868 0.018 0.000 0.871 206 T HN 0.567 nan 8.240 nan 0.000 0.454 207 D N 0.928 121.339 120.400 0.018 0.000 2.144 207 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 207 D C 2.123 178.438 176.300 0.024 0.000 0.978 207 D CA 1.021 55.029 54.000 0.015 0.000 0.833 207 D CB -0.140 40.661 40.800 0.002 0.000 0.961 207 D HN 0.415 nan 8.370 nan 0.000 0.470 208 E N -0.107 120.113 120.200 0.034 0.000 2.318 208 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 208 E C 0.363 177.084 176.600 0.201 0.000 0.998 208 E CA 0.165 56.596 56.400 0.052 0.000 0.859 208 E CB 0.359 30.017 29.700 -0.069 0.000 0.812 208 E HN -0.042 nan 8.360 nan 0.000 0.492 209 S N 0.233 116.032 115.700 0.165 0.000 2.646 209 S HA 0.197 4.667 4.470 -0.000 0.000 0.276 209 S C 0.547 175.187 174.600 0.067 0.000 1.222 209 S CA -0.635 57.639 58.200 0.124 0.000 1.014 209 S CB 1.139 64.340 63.200 0.002 0.000 0.991 209 S HN 0.121 nan 8.310 nan 0.000 0.533 210 N N 0.070 118.797 118.700 0.045 0.000 2.300 210 N HA 0.049 4.789 4.740 -0.000 0.000 0.179 210 N C 0.072 175.605 175.510 0.039 0.000 1.016 210 N CA 0.218 53.297 53.050 0.047 0.000 0.876 210 N CB -0.067 38.457 38.487 0.061 0.000 0.979 210 N HN 0.370 nan 8.380 nan 0.000 0.432 211 L N 1.356 122.598 121.223 0.033 0.000 2.361 211 L HA 0.131 4.471 4.340 -0.000 0.000 0.278 211 L C 0.489 177.370 176.870 0.019 0.000 1.113 211 L CA 0.319 55.179 54.840 0.033 0.000 0.849 211 L CB 0.708 42.796 42.059 0.048 0.000 1.155 211 L HN -0.088 nan 8.230 nan 0.000 0.452 212 K N 5.750 126.162 120.400 0.020 0.000 2.358 212 K HA 0.380 4.700 4.320 -0.000 0.000 0.197 212 K C -0.306 176.305 176.600 0.018 0.000 1.025 212 K CA 0.338 56.635 56.287 0.016 0.000 1.104 212 K CB 0.305 32.812 32.500 0.013 0.000 0.855 212 K HN 0.534 nan 8.250 nan 0.000 0.531 213 I N 2.745 123.330 120.570 0.023 0.000 2.436 213 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 213 I C -2.480 173.665 176.117 0.047 0.000 1.010 213 I CA -2.488 58.829 61.300 0.028 0.000 1.098 213 I CB 2.054 40.065 38.000 0.018 0.000 1.266 213 I HN -0.259 nan 8.210 nan 0.000 0.434 214 P HA 0.150 nan 4.420 nan 0.000 0.269 214 P C -0.408 176.956 177.300 0.106 0.000 1.209 214 P CA -0.119 63.032 63.100 0.086 0.000 0.776 214 P CB 0.488 32.237 31.700 0.081 0.000 0.876 215 L N 2.310 123.624 121.223 0.152 0.000 2.476 215 L HA 0.353 4.693 4.340 -0.000 0.000 0.255 215 L C 1.148 178.099 176.870 0.135 0.000 1.218 215 L CA 0.141 55.078 54.840 0.161 0.000 0.819 215 L CB -0.070 42.105 42.059 0.192 0.000 1.119 215 L HN 0.494 nan 8.230 nan 0.000 0.485 216 K N -0.473 120.027 120.400 0.167 0.000 2.548 216 K HA 0.431 4.751 4.320 -0.000 0.000 0.282 216 K C -1.435 175.223 176.600 0.097 0.000 1.006 216 K CA -1.023 55.345 56.287 0.136 0.000 0.892 216 K CB 1.273 33.872 32.500 0.164 0.000 1.499 216 K HN 0.291 nan 8.250 nan 0.000 0.433 217 N N 1.146 119.848 118.700 0.004 0.000 2.483 217 N HA 0.062 4.802 4.740 -0.000 0.000 0.269 217 N C 0.335 175.759 175.510 -0.143 0.000 1.209 217 N CA -0.311 52.660 53.050 -0.130 0.000 0.969 217 N CB 1.639 40.081 38.487 -0.074 0.000 1.173 217 N HN 0.687 nan 8.380 nan 0.000 0.475 218 K N 0.254 120.414 120.400 -0.399 0.000 2.021 218 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 218 K C 0.514 177.041 176.600 -0.122 0.000 1.047 218 K CA 0.597 56.613 56.287 -0.451 0.000 0.943 218 K CB -0.022 31.955 32.500 -0.872 0.000 0.725 218 K HN 0.622 nan 8.250 nan 0.000 0.439 219 S N -0.668 114.960 115.700 -0.120 0.000 2.565 219 S HA 0.638 5.108 4.470 -0.000 0.000 0.290 219 S C -0.125 174.464 174.600 -0.018 0.000 1.150 219 S CA -0.646 57.525 58.200 -0.049 0.000 1.058 219 S CB 1.691 64.855 63.200 -0.060 0.000 1.032 219 S HN 0.366 nan 8.310 nan 0.000 0.510 230 S N 0.710 116.507 115.700 0.162 0.000 2.607 230 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 230 S C 1.520 176.225 174.600 0.175 0.000 0.969 230 S CA 0.537 58.883 58.200 0.243 0.000 0.927 230 S CB -0.400 62.870 63.200 0.118 0.000 0.772 230 S HN 0.665 nan 8.310 nan 0.000 0.533 231 K N 2.021 122.465 120.400 0.073 0.000 2.152 231 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 231 K C 1.935 178.467 176.600 -0.113 0.000 1.048 231 K CA 1.244 57.505 56.287 -0.045 0.000 0.933 231 K CB -0.275 32.246 32.500 0.035 0.000 0.721 231 K HN 0.374 nan 8.250 nan 0.000 0.447 232 A N -0.195 122.574 122.820 -0.084 0.000 2.209 232 A HA -0.016 4.304 4.320 -0.000 0.000 0.212 232 A C 1.324 178.718 177.584 -0.315 0.000 1.158 232 A CA 0.636 52.543 52.037 -0.216 0.000 0.742 232 A CB -0.389 18.432 19.000 -0.297 0.000 0.790 232 A HN 0.335 nan 8.150 nan 0.000 0.472 233 F N -0.826 119.053 119.950 -0.118 0.000 2.776 233 F HA 0.236 4.763 4.527 -0.000 0.000 0.300 233 F C 1.081 176.842 175.800 -0.066 0.000 1.116 233 F CA 0.018 57.965 58.000 -0.088 0.000 1.375 233 F CB 0.069 39.015 39.000 -0.090 0.000 1.109 233 F HN 0.050 nan 8.300 nan 0.000 0.585 234 M N 2.107 121.652 119.600 -0.091 0.000 2.255 234 M HA 0.222 4.702 4.480 -0.000 0.000 0.336 234 M C -2.319 173.944 176.300 -0.061 0.000 1.135 234 M CA -2.125 52.996 55.300 -0.299 0.000 1.145 234 M CB -0.047 31.949 32.600 -1.006 0.000 1.473 234 M HN -0.270 nan 8.290 nan 0.000 0.462 235 P HA 0.011 nan 4.420 nan 0.000 0.267 235 P C -0.184 177.202 177.300 0.144 0.000 1.205 235 P CA -0.018 62.986 63.100 -0.159 0.000 0.765 235 P CB 0.289 31.649 31.700 -0.566 0.000 0.828 236 S N 2.619 118.469 115.700 0.250 0.000 2.537 236 S HA 0.014 4.484 4.470 -0.000 0.000 0.286 236 S C 1.351 176.035 174.600 0.140 0.000 1.299 236 S CA 0.103 58.399 58.200 0.160 0.000 1.067 236 S CB -0.413 62.816 63.200 0.048 0.000 0.864 236 S HN 0.429 nan 8.310 nan 0.000 0.494 237 T N 4.669 119.329 114.554 0.177 0.000 3.055 237 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 237 T C 1.715 176.435 174.700 0.035 0.000 1.111 237 T CA 1.529 63.705 62.100 0.128 0.000 1.118 237 T CB -0.236 68.747 68.868 0.193 0.000 0.909 237 T HN 0.775 nan 8.240 nan 0.000 0.501 238 T N 1.586 116.138 114.554 -0.002 0.000 2.809 238 T HA 0.101 4.451 4.350 -0.000 0.000 0.260 238 T C 2.406 177.017 174.700 -0.150 0.000 1.039 238 T CA 0.983 63.053 62.100 -0.051 0.000 1.141 238 T CB -0.354 68.490 68.868 -0.041 0.000 0.869 238 T HN 0.378 nan 8.240 nan 0.000 0.437 239 A N 0.626 123.269 122.820 -0.296 0.000 1.929 239 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 239 A C 0.259 177.392 177.584 -0.752 0.000 1.176 239 A CA 0.813 52.486 52.037 -0.607 0.000 0.628 239 A CB -0.392 18.051 19.000 -0.930 0.000 0.816 239 A HN 0.600 nan 8.150 nan 0.000 0.444 240 Y N 0.163 120.414 120.300 -0.082 0.000 2.787 240 Y HA 0.382 4.932 4.550 -0.000 0.000 0.352 240 Y C -2.730 173.036 175.900 -0.222 0.000 1.027 240 Y CA -3.786 54.217 58.100 -0.162 0.000 1.219 240 Y CB 0.447 38.770 38.460 -0.229 0.000 1.110 240 Y HN 0.129 nan 8.280 nan 0.000 0.614 241 P HA 0.166 nan 4.420 nan 0.000 0.276 241 P C -0.425 176.779 177.300 -0.160 0.000 1.244 241 P CA -0.334 62.726 63.100 -0.065 0.000 0.801 241 P CB 1.117 32.820 31.700 0.006 0.000 1.006 242 F N 0.890 120.847 119.950 0.011 0.000 2.459 242 F HA 0.209 4.735 4.527 -0.000 0.000 0.346 242 F C 1.392 177.194 175.800 0.005 0.000 1.128 242 F CA 0.730 58.732 58.000 0.003 0.000 1.268 242 F CB 0.089 39.085 39.000 -0.006 0.000 1.161 242 F HN 0.186 nan 8.300 nan 0.000 0.583 243 N N -0.129 118.678 118.700 0.177 0.000 2.328 243 N HA 0.448 5.188 4.740 -0.000 0.000 0.299 243 N C -0.055 175.510 175.510 0.091 0.000 1.179 243 N CA -0.525 52.586 53.050 0.102 0.000 0.793 243 N CB 1.917 40.444 38.487 0.066 0.000 1.366 243 N HN 0.484 nan 8.380 nan 0.000 0.493 244 T N -2.024 112.568 114.554 0.063 0.000 3.009 244 T HA 0.081 4.431 4.350 -0.000 0.000 0.267 244 T C 0.807 175.530 174.700 0.039 0.000 0.942 244 T CA 0.050 62.178 62.100 0.047 0.000 0.883 244 T CB 0.290 69.179 68.868 0.035 0.000 1.192 244 T HN 0.703 nan 8.240 nan 0.000 0.524 245 T N -0.418 114.160 114.554 0.039 0.000 2.862 245 T HA 0.334 4.684 4.350 -0.000 0.000 0.276 245 T C 0.982 175.708 174.700 0.043 0.000 0.974 245 T CA -0.212 61.909 62.100 0.036 0.000 0.966 245 T CB 1.458 70.344 68.868 0.031 0.000 1.072 245 T HN -0.105 nan 8.240 nan 0.000 0.538 246 T N 0.082 114.660 114.554 0.040 0.000 3.163 246 T HA 0.200 4.550 4.350 -0.000 0.000 0.252 246 T C 0.393 175.126 174.700 0.054 0.000 1.056 246 T CA -0.483 61.645 62.100 0.047 0.000 0.947 246 T CB -0.408 68.482 68.868 0.037 0.000 1.016 246 T HN 0.484 nan 8.240 nan 0.000 0.554 247 R N 2.614 123.146 120.500 0.053 0.000 2.755 247 R HA 0.220 4.560 4.340 -0.000 0.000 0.268 247 R C -0.423 175.923 176.300 0.078 0.000 1.295 247 R CA -0.198 55.937 56.100 0.058 0.000 1.379 247 R CB 0.279 30.605 30.300 0.043 0.000 1.170 247 R HN 0.339 nan 8.270 nan 0.000 0.584 248 D N -0.156 120.315 120.400 0.119 0.000 2.501 248 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 248 D C 0.688 177.143 176.300 0.258 0.000 1.198 248 D CA -0.347 53.743 54.000 0.150 0.000 0.830 248 D CB 0.542 41.428 40.800 0.142 0.000 1.014 248 D HN -0.031 nan 8.370 nan 0.000 0.496 249 S N 0.917 116.734 115.700 0.195 0.000 2.380 249 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 249 S C 1.471 176.207 174.600 0.228 0.000 1.043 249 S CA 1.379 59.697 58.200 0.196 0.000 1.038 249 S CB -0.115 63.146 63.200 0.102 0.000 0.872 249 S HN 0.467 nan 8.310 nan 0.000 0.456 250 E N 0.289 120.585 120.200 0.159 0.000 2.502 250 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 250 E C 0.737 177.432 176.600 0.159 0.000 1.062 250 E CA 0.215 56.701 56.400 0.143 0.000 0.867 250 E CB -0.124 29.636 29.700 0.099 0.000 0.888 250 E HN 0.445 nan 8.360 nan 0.000 0.510 251 N N -0.336 118.418 118.700 0.091 0.000 2.336 251 N HA 0.029 4.769 4.740 -0.000 0.000 0.189 251 N C -0.851 174.447 175.510 -0.353 0.000 1.113 251 N CA 0.272 53.258 53.050 -0.106 0.000 0.858 251 N CB 0.308 38.650 38.487 -0.241 0.000 0.970 251 N HN 0.090 nan 8.380 nan 0.000 0.471 252 Y N 0.133 120.322 120.300 -0.185 0.000 2.360 252 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 252 Y C 0.079 175.723 175.900 -0.427 0.000 1.039 252 Y CA -0.825 57.049 58.100 -0.375 0.000 1.109 252 Y CB 1.296 39.511 38.460 -0.409 0.000 1.201 252 Y HN -0.190 nan 8.280 nan 0.000 0.458 253 I N 3.451 123.815 120.570 -0.345 0.000 2.412 253 I HA 0.367 4.537 4.170 -0.000 0.000 0.296 253 I C -0.808 175.098 176.117 -0.352 0.000 0.987 253 I CA -0.561 60.600 61.300 -0.232 0.000 1.180 253 I CB 1.310 39.264 38.000 -0.077 0.000 1.340 253 I HN 0.643 nan 8.210 nan 0.000 0.455 254 H N 2.953 122.072 119.070 0.081 0.000 2.637 254 H HA 0.824 5.379 4.556 -0.000 0.000 0.363 254 H C 0.039 175.399 175.328 0.053 0.000 1.131 254 H CA -0.649 55.399 56.048 -0.000 0.000 1.183 254 H CB 2.196 31.944 29.762 -0.022 0.000 1.637 254 H HN 0.782 nan 8.280 nan 0.000 0.531 255 G N 0.842 109.650 108.800 0.014 0.000 2.490 255 G HA2 0.467 4.427 3.960 -0.000 0.000 0.308 255 G HA3 0.467 4.427 3.960 -0.000 0.000 0.308 255 G C -1.798 172.975 174.900 -0.212 0.000 1.286 255 G CA -0.702 44.411 45.100 0.022 0.000 0.825 255 G HN 0.506 nan 8.290 nan 0.000 0.479 256 I N 0.535 121.030 120.570 -0.125 0.000 2.569 256 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 256 I C 0.218 176.186 176.117 -0.249 0.000 1.088 256 I CA -0.811 60.341 61.300 -0.248 0.000 1.047 256 I CB 1.960 39.827 38.000 -0.221 0.000 1.237 256 I HN 0.916 nan 8.210 nan 0.000 0.421 257 C N 3.003 122.092 119.300 -0.352 0.000 3.157 257 C HA 0.795 5.254 4.460 -0.000 0.000 0.368 257 C C -1.047 173.633 174.990 -0.517 0.000 1.623 257 C CA -0.963 57.917 59.018 -0.230 0.000 1.530 257 C CB 1.437 29.220 27.740 0.071 0.000 2.152 257 C HN 0.650 nan 8.230 nan 0.000 0.456 258 Y N -1.305 119.057 120.300 0.103 0.000 2.524 258 Y HA 0.587 5.137 4.550 -0.000 0.000 0.347 258 Y C -0.758 175.231 175.900 0.149 0.000 1.005 258 Y CA -0.614 57.545 58.100 0.099 0.000 1.025 258 Y CB 1.443 39.938 38.460 0.060 0.000 1.275 258 Y HN 0.820 nan 8.280 nan 0.000 0.460 259 Y N 2.876 123.273 120.300 0.161 0.000 2.352 259 Y HA 0.622 5.172 4.550 -0.000 0.000 0.339 259 Y C -0.892 175.076 175.900 0.113 0.000 0.992 259 Y CA -1.548 56.630 58.100 0.129 0.000 1.100 259 Y CB 1.187 39.711 38.460 0.106 0.000 1.192 259 Y HN 0.648 nan 8.280 nan 0.000 0.458 260 M N 6.372 125.642 119.600 -0.550 0.000 2.108 260 M HA 0.199 4.679 4.480 -0.000 0.000 0.354 260 M C 0.208 175.992 176.300 -0.859 0.000 1.229 260 M CA -0.565 54.432 55.300 -0.504 0.000 1.081 260 M CB 0.914 33.349 32.600 -0.275 0.000 1.606 260 M HN 0.865 nan 8.290 nan 0.000 0.467 261 T N -0.328 113.968 114.554 -0.431 0.000 2.900 261 T HA 0.092 4.442 4.350 -0.000 0.000 0.307 261 T C 1.245 175.890 174.700 -0.092 0.000 1.065 261 T CA -0.256 61.742 62.100 -0.169 0.000 1.105 261 T CB 0.826 69.728 68.868 0.056 0.000 0.979 261 T HN 0.773 nan 8.240 nan 0.000 0.544 262 S N 1.283 117.013 115.700 0.051 0.000 2.406 262 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 262 S C 1.659 176.320 174.600 0.103 0.000 1.020 262 S CA 0.183 58.424 58.200 0.068 0.000 0.965 262 S CB -0.921 62.354 63.200 0.125 0.000 0.798 262 S HN 0.755 nan 8.310 nan 0.000 0.488 263 Y N 3.787 124.093 120.300 0.011 0.000 2.117 263 Y HA 0.020 4.570 4.550 -0.000 0.000 0.277 263 Y C 1.844 177.739 175.900 -0.007 0.000 1.104 263 Y CA 1.959 60.063 58.100 0.006 0.000 1.089 263 Y CB -0.419 38.050 38.460 0.016 0.000 0.999 263 Y HN 0.460 nan 8.280 nan 0.000 0.480 264 D N -1.668 118.709 120.400 -0.039 0.000 2.368 264 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 264 D C 0.589 176.836 176.300 -0.088 0.000 1.112 264 D CA 0.170 54.091 54.000 -0.131 0.000 0.834 264 D CB 0.245 41.042 40.800 -0.004 0.000 0.953 264 D HN 0.166 nan 8.370 nan 0.000 0.505 265 R N -1.143 119.309 120.500 -0.080 0.000 3.785 265 R HA -0.174 4.166 4.340 -0.000 0.000 0.476 265 R C 0.833 177.088 176.300 -0.075 0.000 0.905 265 R CA 0.736 56.782 56.100 -0.089 0.000 1.412 265 R CB -2.749 27.499 30.300 -0.088 0.000 2.077 265 R HN 0.497 nan 8.270 nan 0.000 0.504 266 S N 1.128 116.804 115.700 -0.040 0.000 2.554 266 S HA 0.251 4.721 4.470 -0.000 0.000 0.290 266 S C 0.224 174.814 174.600 -0.017 0.000 1.309 266 S CA 0.368 58.558 58.200 -0.016 0.000 1.047 266 S CB 0.227 63.438 63.200 0.019 0.000 0.828 266 S HN 0.157 nan 8.310 nan 0.000 0.509 267 L N 4.064 125.290 121.223 0.006 0.000 2.265 267 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 267 L C -0.134 176.820 176.870 0.140 0.000 1.058 267 L CA -0.447 54.427 54.840 0.057 0.000 0.809 267 L CB 1.183 43.240 42.059 -0.004 0.000 1.179 267 L HN 0.460 nan 8.230 nan 0.000 0.429 268 V N 6.497 126.519 119.914 0.181 0.000 2.370 268 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 268 V C -2.110 174.071 176.094 0.144 0.000 1.023 268 V CA -1.806 60.581 62.300 0.146 0.000 0.857 268 V CB 1.637 33.522 31.823 0.103 0.000 0.985 268 V HN 0.616 nan 8.190 nan 0.000 0.443 269 P HA 0.305 nan 4.420 nan 0.000 0.271 269 P C -0.948 176.256 177.300 -0.160 0.000 1.216 269 P CA 0.003 63.022 63.100 -0.134 0.000 0.771 269 P CB 0.488 32.144 31.700 -0.073 0.000 0.864 270 L N 3.541 124.634 121.223 -0.217 0.000 2.349 270 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 270 L C 0.295 177.085 176.870 -0.134 0.000 0.996 270 L CA -0.807 53.975 54.840 -0.097 0.000 0.825 270 L CB 1.260 43.356 42.059 0.061 0.000 1.243 270 L HN 0.237 nan 8.230 nan 0.000 0.412 271 N N 3.898 122.531 118.700 -0.111 0.000 2.438 271 N HA 0.168 4.908 4.740 -0.000 0.000 0.267 271 N C -0.595 174.800 175.510 -0.191 0.000 1.222 271 N CA 0.019 52.981 53.050 -0.147 0.000 0.930 271 N CB 1.800 40.220 38.487 -0.112 0.000 1.083 271 N HN 0.419 nan 8.380 nan 0.000 0.476 272 I N 1.519 121.875 120.570 -0.357 0.000 2.354 272 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 272 I C -0.254 175.592 176.117 -0.452 0.000 0.989 272 I CA -0.318 60.626 61.300 -0.593 0.000 1.188 272 I CB 1.051 38.453 38.000 -0.996 0.000 1.342 272 I HN 0.433 nan 8.210 nan 0.000 0.457 273 S N 7.530 123.021 115.700 -0.348 0.000 2.521 273 S HA 0.719 5.189 4.470 -0.000 0.000 0.295 273 S C -0.754 173.664 174.600 -0.304 0.000 1.098 273 S CA -0.742 57.346 58.200 -0.187 0.000 0.999 273 S CB 1.207 64.476 63.200 0.115 0.000 1.034 273 S HN 0.531 nan 8.310 nan 0.000 0.483 274 I N 3.545 123.901 120.570 -0.356 0.000 2.382 274 I HA 0.354 4.523 4.170 -0.000 0.000 0.286 274 I C -0.235 175.547 176.117 -0.557 0.000 1.002 274 I CA -0.492 60.494 61.300 -0.523 0.000 1.135 274 I CB 1.746 39.376 38.000 -0.616 0.000 1.288 274 I HN 0.563 nan 8.210 nan 0.000 0.448 275 M N 7.446 126.669 119.600 -0.628 0.000 2.180 275 M HA 0.488 4.968 4.480 -0.000 0.000 0.350 275 M C -1.373 174.519 176.300 -0.680 0.000 1.125 275 M CA -0.629 54.189 55.300 -0.802 0.000 1.031 275 M CB 1.112 33.211 32.600 -0.836 0.000 1.623 275 M HN 0.480 nan 8.290 nan 0.000 0.451 276 L N 6.322 127.131 121.223 -0.690 0.000 2.272 276 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 276 L C 0.489 177.050 176.870 -0.515 0.000 1.032 276 L CA -0.645 53.808 54.840 -0.645 0.000 0.810 276 L CB 0.949 42.453 42.059 -0.925 0.000 1.205 276 L HN 0.916 nan 8.230 nan 0.000 0.422 277 N N 1.631 120.056 118.700 -0.458 0.000 1.222 277 N HA -0.413 4.327 4.740 -0.000 0.000 0.134 277 N C 1.106 176.283 175.510 -0.556 0.000 0.787 277 N CA 1.369 53.995 53.050 -0.707 0.000 0.929 277 N CB -0.849 36.943 38.487 -1.158 0.000 1.170 277 N HN 0.854 nan 8.380 nan 0.000 0.541 278 S N -1.552 113.742 115.700 -0.677 0.000 1.539 278 S HA -0.321 4.149 4.470 -0.000 0.000 0.239 278 S C 0.410 175.077 174.600 0.113 0.000 0.755 278 S CA 3.509 61.584 58.200 -0.210 0.000 1.322 278 S CB -1.286 61.780 63.200 -0.224 0.000 1.628 278 S HN 1.486 nan 8.310 nan 0.000 0.515 279 R N 1.466 122.081 120.500 0.191 0.000 2.320 279 R HA 0.727 5.067 4.340 -0.000 0.000 0.319 279 R C -0.376 176.191 176.300 0.444 0.000 0.969 279 R CA 0.534 56.807 56.100 0.289 0.000 0.857 279 R CB 0.953 31.355 30.300 0.169 0.000 1.160 279 R HN 0.573 nan 8.270 nan 0.000 0.491 280 T N 1.086 115.832 114.554 0.320 0.000 2.922 280 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 280 T C 0.923 175.575 174.700 -0.080 0.000 1.005 280 T CA 0.192 62.287 62.100 -0.009 0.000 1.061 280 T CB 0.340 68.921 68.868 -0.478 0.000 1.007 280 T HN 0.870 nan 8.240 nan 0.000 0.502 281 I N 0.948 121.389 120.570 -0.215 0.000 3.813 281 I HA 0.543 4.713 4.170 -0.000 0.000 0.323 281 I C -0.233 175.754 176.117 -0.216 0.000 1.536 281 I CA -0.615 60.551 61.300 -0.223 0.000 1.083 281 I CB 0.361 38.166 38.000 -0.325 0.000 1.265 281 I HN 0.517 nan 8.210 nan 0.000 0.507 282 S N -0.229 115.348 115.700 -0.205 0.000 2.804 282 S HA 0.074 4.543 4.470 -0.000 0.000 0.296 282 S C 0.493 174.991 174.600 -0.170 0.000 0.865 282 S CA -0.167 57.933 58.200 -0.168 0.000 0.809 282 S CB 0.291 63.391 63.200 -0.167 0.000 1.011 282 S HN 0.528 nan 8.310 nan 0.000 0.495 283 S N 1.953 117.572 115.700 -0.136 0.000 2.528 283 S HA -0.130 4.340 4.470 -0.000 0.000 0.244 283 S C 1.416 175.947 174.600 -0.114 0.000 0.982 283 S CA 1.355 59.476 58.200 -0.132 0.000 0.953 283 S CB -0.676 62.466 63.200 -0.097 0.000 0.754 283 S HN 0.702 nan 8.310 nan 0.000 0.529 284 N N 1.469 120.108 118.700 -0.101 0.000 2.244 284 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 284 N C 0.010 175.483 175.510 -0.061 0.000 1.016 284 N CA 0.522 53.531 53.050 -0.068 0.000 0.866 284 N CB -0.463 37.988 38.487 -0.061 0.000 0.980 284 N HN 0.345 nan 8.380 nan 0.000 0.430 285 V N 1.133 120.980 119.914 -0.111 0.000 2.488 285 V HA 0.319 4.439 4.120 -0.000 0.000 0.277 285 V C 0.991 176.989 176.094 -0.160 0.000 1.046 285 V CA 0.123 62.381 62.300 -0.071 0.000 0.986 285 V CB 1.138 32.900 31.823 -0.101 0.000 0.989 285 V HN 0.247 nan 8.190 nan 0.000 0.475 286 A N 4.321 127.097 122.820 -0.074 0.000 2.070 286 A HA 0.432 4.752 4.320 -0.000 0.000 0.202 286 A C 0.285 177.636 177.584 -0.389 0.000 1.277 286 A CA 0.419 52.252 52.037 -0.339 0.000 0.872 286 A CB 0.370 19.131 19.000 -0.398 0.000 0.933 286 A HN 0.677 nan 8.150 nan 0.000 0.475 287 Y N -1.820 118.740 120.300 0.432 0.000 2.581 287 Y HA 0.715 5.265 4.550 -0.000 0.000 0.345 287 Y C -0.030 176.197 175.900 0.544 0.000 1.036 287 Y CA -0.827 57.566 58.100 0.489 0.000 1.042 287 Y CB 1.854 40.471 38.460 0.261 0.000 1.289 287 Y HN 0.221 nan 8.280 nan 0.000 0.471 288 A N 1.838 124.954 122.820 0.493 0.000 2.520 288 A HA 0.866 5.186 4.320 -0.000 0.000 0.298 288 A C -1.759 175.822 177.584 -0.005 0.000 1.051 288 A CA -0.606 51.594 52.037 0.272 0.000 0.690 288 A CB 1.098 20.252 19.000 0.256 0.000 1.281 288 A HN 0.657 nan 8.150 nan 0.000 0.402 289 I N 1.444 121.972 120.570 -0.069 0.000 2.478 289 I HA 0.418 4.588 4.170 -0.000 0.000 0.287 289 I C -0.393 175.429 176.117 -0.491 0.000 1.042 289 I CA -0.319 60.783 61.300 -0.329 0.000 1.067 289 I CB 2.114 39.981 38.000 -0.221 0.000 1.233 289 I HN 0.791 nan 8.210 nan 0.000 0.431 290 Q N 6.260 125.685 119.800 -0.625 0.000 2.333 290 Q HA 0.534 4.874 4.340 -0.000 0.000 0.268 290 Q C -1.865 173.738 176.000 -0.662 0.000 1.007 290 Q CA -0.595 54.900 55.803 -0.513 0.000 0.810 290 Q CB 1.708 30.245 28.738 -0.336 0.000 1.264 290 Q HN 0.485 nan 8.270 nan 0.000 0.452 291 F N 1.942 121.743 119.950 -0.249 0.000 2.421 291 F HA 0.425 4.951 4.527 -0.000 0.000 0.337 291 F C 0.167 175.728 175.800 -0.399 0.000 1.105 291 F CA -0.609 57.125 58.000 -0.445 0.000 1.049 291 F CB 1.639 40.335 39.000 -0.506 0.000 1.139 291 F HN 0.506 nan 8.300 nan 0.000 0.479 292 E N 3.697 123.674 120.200 -0.371 0.000 2.281 292 E HA 0.202 4.552 4.350 -0.000 0.000 0.266 292 E C -1.802 174.631 176.600 -0.278 0.000 0.893 292 E CA -0.568 55.729 56.400 -0.172 0.000 0.798 292 E CB 1.126 30.789 29.700 -0.062 0.000 1.245 292 E HN 0.570 nan 8.360 nan 0.000 0.410 293 W N 3.387 124.691 121.300 0.007 0.000 2.469 293 W HA 0.425 5.085 4.660 -0.000 0.000 0.320 293 W C -0.035 176.482 176.519 -0.002 0.000 1.086 293 W CA -0.844 56.491 57.345 -0.017 0.000 1.211 293 W CB 1.522 30.987 29.460 0.007 0.000 1.298 293 W HN 0.410 nan 8.180 nan 0.000 0.525 294 N N 3.110 121.904 118.700 0.158 0.000 2.399 294 N HA 0.256 4.996 4.740 -0.000 0.000 0.284 294 N C -1.443 174.085 175.510 0.030 0.000 1.025 294 N CA -0.644 52.454 53.050 0.081 0.000 0.885 294 N CB 2.620 41.114 38.487 0.013 0.000 1.339 294 N HN 0.221 nan 8.380 nan 0.000 0.487 295 L N 2.907 124.137 121.223 0.013 0.000 2.275 295 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 295 L C -0.076 176.747 176.870 -0.079 0.000 1.046 295 L CA 0.054 54.828 54.840 -0.110 0.000 0.805 295 L CB 0.374 42.276 42.059 -0.261 0.000 1.193 295 L HN 0.535 nan 8.230 nan 0.000 0.426 296 N N 4.578 123.225 118.700 -0.088 0.000 2.725 296 N HA 0.545 5.285 4.740 -0.000 0.000 0.248 296 N C -1.353 174.120 175.510 -0.061 0.000 1.402 296 N CA -0.212 52.800 53.050 -0.062 0.000 0.766 296 N CB 0.868 39.325 38.487 -0.049 0.000 1.223 296 N HN 0.800 nan 8.380 nan 0.000 0.515 297 A N 0.865 123.645 122.820 -0.066 0.000 2.288 297 A HA 0.647 4.967 4.320 -0.000 0.000 0.328 297 A C 0.993 178.557 177.584 -0.034 0.000 1.123 297 A CA -0.225 51.781 52.037 -0.053 0.000 0.861 297 A CB 1.003 19.963 19.000 -0.068 0.000 1.272 297 A HN 0.535 nan 8.150 nan 0.000 0.490 298 K N -0.102 120.285 120.400 -0.022 0.000 2.296 298 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 298 K C 0.490 177.083 176.600 -0.012 0.000 1.048 298 K CA 1.794 58.072 56.287 -0.014 0.000 0.966 298 K CB -0.564 31.931 32.500 -0.008 0.000 0.754 298 K HN 0.937 nan 8.250 nan 0.000 0.466 299 E N -0.995 119.197 120.200 -0.013 0.000 2.413 299 E HA 0.390 4.740 4.350 -0.000 0.000 0.277 299 E C -0.857 175.736 176.600 -0.012 0.000 0.958 299 E CA -0.564 55.831 56.400 -0.008 0.000 0.779 299 E CB 1.396 31.096 29.700 -0.000 0.000 1.278 299 E HN 0.077 nan 8.360 nan 0.000 0.456 300 S N 1.091 116.788 115.700 -0.005 0.000 2.549 300 S HA 0.131 4.601 4.470 -0.000 0.000 0.283 300 S C -1.747 172.861 174.600 0.014 0.000 1.320 300 S CA -0.780 57.418 58.200 -0.004 0.000 1.058 300 S CB 0.618 63.826 63.200 0.014 0.000 0.882 300 S HN 0.467 nan 8.310 nan 0.000 0.498 301 P HA -0.002 nan 4.420 nan 0.000 0.218 301 P C 0.161 177.550 177.300 0.148 0.000 1.148 301 P CA 1.330 64.478 63.100 0.079 0.000 0.822 301 P CB 0.146 31.872 31.700 0.043 0.000 0.784 302 E N -1.948 118.331 120.200 0.131 0.000 2.359 302 E HA 0.314 4.664 4.350 -0.000 0.000 0.266 302 E C 0.301 176.945 176.600 0.073 0.000 0.920 302 E CA -0.275 56.203 56.400 0.130 0.000 0.788 302 E CB 1.631 31.434 29.700 0.171 0.000 1.279 302 E HN -0.087 nan 8.360 nan 0.000 0.438 303 S N -0.281 115.449 115.700 0.051 0.000 2.526 303 S HA 0.240 4.710 4.470 -0.000 0.000 0.220 303 S C 0.543 175.156 174.600 0.022 0.000 1.017 303 S CA -0.244 57.971 58.200 0.025 0.000 0.930 303 S CB 0.383 63.584 63.200 0.001 0.000 0.856 303 S HN 0.306 nan 8.310 nan 0.000 0.497 304 N N 0.628 119.349 118.700 0.035 0.000 2.697 304 N HA 0.418 5.158 4.740 -0.000 0.000 0.272 304 N C -1.302 174.230 175.510 0.038 0.000 1.381 304 N CA -0.786 52.281 53.050 0.028 0.000 0.797 304 N CB 1.732 40.231 38.487 0.019 0.000 1.523 304 N HN 0.217 nan 8.380 nan 0.000 0.518 305 I N 1.126 121.710 120.570 0.022 0.000 2.845 305 I HA 0.161 4.331 4.170 -0.000 0.000 0.296 305 I C -0.316 175.824 176.117 0.037 0.000 1.216 305 I CA 0.566 61.875 61.300 0.015 0.000 1.438 305 I CB 0.072 38.073 38.000 0.001 0.000 1.342 305 I HN 0.595 nan 8.210 nan 0.000 0.577 306 A N 4.672 127.517 122.820 0.040 0.000 2.577 306 A HA 0.443 4.763 4.320 -0.000 0.000 0.297 306 A C -0.298 177.322 177.584 0.060 0.000 1.060 306 A CA -0.598 51.485 52.037 0.077 0.000 0.697 306 A CB 0.973 20.066 19.000 0.155 0.000 1.281 306 A HN 0.629 nan 8.150 nan 0.000 0.402 307 T N 2.292 116.881 114.554 0.058 0.000 2.778 307 T HA 0.193 4.543 4.350 -0.000 0.000 0.282 307 T C 0.427 175.175 174.700 0.080 0.000 0.983 307 T CA 0.647 62.765 62.100 0.031 0.000 1.193 307 T CB -0.550 68.334 68.868 0.026 0.000 0.938 307 T HN 0.608 nan 8.240 nan 0.000 0.523 308 L N 5.665 126.852 121.223 -0.059 0.000 2.418 308 L HA 0.394 4.734 4.340 -0.000 0.000 0.274 308 L C 0.531 177.379 176.870 -0.038 0.000 1.135 308 L CA -0.013 54.738 54.840 -0.148 0.000 0.870 308 L CB 0.314 42.063 42.059 -0.516 0.000 1.154 308 L HN 0.790 nan 8.230 nan 0.000 0.462 309 T N 0.338 114.993 114.554 0.168 0.000 2.916 309 T HA 0.568 4.918 4.350 -0.000 0.000 0.298 309 T C -0.291 174.494 174.700 0.142 0.000 1.031 309 T CA -0.410 61.741 62.100 0.085 0.000 0.993 309 T CB 1.676 70.595 68.868 0.084 0.000 1.045 309 T HN 0.629 nan 8.240 nan 0.000 0.454 310 T N 0.100 114.635 114.554 -0.032 0.000 2.779 310 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 310 T C 0.449 175.172 174.700 0.038 0.000 0.987 310 T CA -0.583 61.508 62.100 -0.016 0.000 0.966 310 T CB 0.796 69.486 68.868 -0.297 0.000 0.933 310 T HN 1.084 nan 8.240 nan 0.000 0.442 311 S N 3.736 119.500 115.700 0.106 0.000 2.568 311 S HA 0.294 4.764 4.470 -0.000 0.000 0.282 311 S C -2.510 172.101 174.600 0.018 0.000 1.338 311 S CA -0.966 57.287 58.200 0.088 0.000 1.045 311 S CB -0.554 62.739 63.200 0.155 0.000 0.873 311 S HN 0.610 nan 8.310 nan 0.000 0.516 312 P HA 0.186 nan 4.420 nan 0.000 0.265 312 P C -0.943 176.040 177.300 -0.527 0.000 1.193 312 P CA 0.006 62.867 63.100 -0.399 0.000 0.765 312 P CB 0.062 31.437 31.700 -0.543 0.000 0.823 313 F N 4.698 124.322 119.950 -0.543 0.000 2.458 313 F HA 0.544 5.071 4.527 -0.000 0.000 0.336 313 F C -1.022 174.584 175.800 -0.323 0.000 1.114 313 F CA -1.199 56.522 58.000 -0.465 0.000 0.987 313 F CB 0.564 39.521 39.000 -0.072 0.000 1.130 313 F HN 0.143 nan 8.300 nan 0.000 0.458 314 F N 7.199 126.805 119.950 -0.575 0.000 2.421 314 F HA 0.628 5.155 4.527 -0.000 0.000 0.337 314 F C -0.610 174.854 175.800 -0.560 0.000 1.105 314 F CA -0.967 56.772 58.000 -0.436 0.000 1.049 314 F CB 1.159 40.014 39.000 -0.242 0.000 1.139 314 F HN 0.410 nan 8.300 nan 0.000 0.479 315 F N -0.994 118.851 119.950 -0.174 0.000 2.686 315 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 315 F C -1.126 174.658 175.800 -0.026 0.000 1.128 315 F CA -1.175 56.750 58.000 -0.126 0.000 0.946 315 F CB 1.430 40.415 39.000 -0.026 0.000 1.336 315 F HN 0.272 nan 8.300 nan 0.000 0.457 316 S N 0.398 116.195 115.700 0.162 0.000 2.570 316 S HA 0.812 5.282 4.470 -0.000 0.000 0.286 316 S C -1.825 172.903 174.600 0.214 0.000 1.099 316 S CA -0.734 57.484 58.200 0.030 0.000 0.913 316 S CB 2.026 65.221 63.200 -0.008 0.000 1.085 316 S HN 0.887 nan 8.310 nan 0.000 0.480 317 Y N -1.368 119.034 120.300 0.169 0.000 2.625 317 Y HA 0.709 5.259 4.550 -0.000 0.000 0.338 317 Y C -1.275 174.754 175.900 0.214 0.000 1.123 317 Y CA -1.535 56.678 58.100 0.189 0.000 1.046 317 Y CB 0.123 38.609 38.460 0.042 0.000 1.299 317 Y HN 0.501 nan 8.280 nan 0.000 0.464 318 I N 4.442 125.380 120.570 0.613 0.000 2.517 318 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 318 I C 0.510 176.885 176.117 0.430 0.000 1.106 318 I CA -0.144 61.365 61.300 0.349 0.000 1.402 318 I CB 0.413 38.494 38.000 0.135 0.000 1.399 318 I HN 0.715 nan 8.210 nan 0.000 0.535 319 R N 4.367 125.008 120.500 0.235 0.000 2.549 319 R HA 0.513 4.853 4.340 -0.000 0.000 0.267 319 R C -0.349 176.006 176.300 0.093 0.000 1.045 319 R CA -0.872 55.353 56.100 0.207 0.000 1.115 319 R CB 0.908 31.245 30.300 0.061 0.000 1.121 319 R HN 0.401 nan 8.270 nan 0.000 0.543 320 E N 1.416 121.644 120.200 0.046 0.000 2.373 320 E HA 0.008 4.358 4.350 -0.000 0.000 0.263 320 E C -0.488 176.109 176.600 -0.005 0.000 1.073 320 E CA 0.359 56.775 56.400 0.027 0.000 0.894 320 E CB 0.482 30.170 29.700 -0.020 0.000 1.008 320 E HN 0.728 nan 8.360 nan 0.000 0.420 321 D N 0.000 120.411 120.400 0.019 0.000 6.856 321 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 321 D CA 0.000 54.002 54.000 0.003 0.000 0.868 321 D CB 0.000 40.806 40.800 0.011 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683