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_K 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 0.073 0.000 1.063 131 I CA 0.000 61.311 61.300 0.019 0.000 1.566 131 I CB 0.000 38.020 38.000 0.033 0.000 1.214 132 N N 0.342 119.075 118.700 0.054 0.000 2.159 132 N HA 0.337 5.078 4.740 0.002 0.000 0.217 132 N C -0.001 175.633 175.510 0.206 0.000 1.223 132 N CA 0.707 53.807 53.050 0.083 0.000 0.896 132 N CB 1.298 39.769 38.487 -0.026 0.000 1.064 132 N HN 0.635 nan 8.380 nan 0.000 0.518 133 T N 0.993 115.592 114.554 0.075 0.000 2.879 133 T HA 0.392 4.743 4.350 0.002 0.000 0.290 133 T C -1.505 172.882 174.700 -0.523 0.000 0.993 133 T CA -0.427 61.551 62.100 -0.204 0.000 0.975 133 T CB 2.277 70.849 68.868 -0.493 0.000 0.981 133 T HN -0.103 nan 8.240 nan 0.000 0.439 134 L N 5.737 126.537 121.223 -0.706 0.000 2.333 134 L HA 0.918 5.259 4.340 0.002 0.000 0.280 134 L C -1.595 175.211 176.870 -0.106 0.000 1.004 134 L CA -0.122 54.327 54.840 -0.652 0.000 0.820 134 L CB 0.850 42.197 42.059 -1.186 0.000 1.247 134 L HN 0.808 nan 8.230 nan 0.000 0.416 135 W N 2.426 123.646 121.300 -0.133 0.000 2.959 135 W HA 0.474 5.135 4.660 0.002 0.000 0.358 135 W C -0.016 176.504 176.519 0.001 0.000 1.228 135 W CA -0.513 56.810 57.345 -0.035 0.000 1.183 135 W CB 0.174 29.612 29.460 -0.038 0.000 1.467 135 W HN 0.490 nan 8.180 nan 0.000 0.578 136 T N -0.463 114.134 114.554 0.071 0.000 3.129 136 T HA 0.448 4.799 4.350 0.002 0.000 0.251 136 T C 0.965 175.437 174.700 -0.380 0.000 1.117 136 T CA 0.784 62.830 62.100 -0.089 0.000 1.034 136 T CB -0.843 67.993 68.868 -0.052 0.000 0.968 136 T HN 1.985 nan 8.240 nan 0.000 0.526 137 G N 1.321 109.468 108.800 -1.087 0.000 2.787 137 G HA2 -0.120 3.841 3.960 0.002 0.000 0.685 137 G HA3 -0.120 3.841 3.960 0.002 0.000 0.685 137 G C -0.550 173.758 174.900 -0.988 0.000 1.437 137 G CA -0.662 43.632 45.100 -1.344 0.000 0.872 137 G HN 0.601 nan 8.290 nan 0.000 0.566 138 I N 0.785 120.830 120.570 -0.875 0.000 2.529 138 I HA 0.307 4.478 4.170 0.002 0.000 0.284 138 I C 1.035 176.989 176.117 -0.272 0.000 1.082 138 I CA -0.006 61.005 61.300 -0.482 0.000 1.406 138 I CB 1.224 39.023 38.000 -0.336 0.000 1.405 138 I HN 0.777 nan 8.210 nan 0.000 0.548 139 K N 3.976 124.269 120.400 -0.178 0.000 3.419 139 K HA -0.133 4.188 4.320 0.002 0.000 0.272 139 K C -2.293 174.240 176.600 -0.112 0.000 0.973 139 K CA 0.022 56.243 56.287 -0.110 0.000 0.749 139 K CB -1.130 31.320 32.500 -0.083 0.000 1.403 139 K HN 0.419 nan 8.250 nan 0.000 0.456 140 P HA 0.239 nan 4.420 nan 0.000 0.274 140 P C -2.339 174.919 177.300 -0.070 0.000 1.237 140 P CA -1.158 61.879 63.100 -0.104 0.000 0.793 140 P CB 0.424 32.061 31.700 -0.105 0.000 0.977 141 P HA 0.229 nan 4.420 nan 0.000 0.274 141 P C -2.553 174.723 177.300 -0.040 0.000 1.260 141 P CA -1.754 61.320 63.100 -0.043 0.000 0.793 141 P CB -1.398 30.282 31.700 -0.034 0.000 1.048 142 P HA 0.004 nan 4.420 nan 0.000 0.258 142 P C 0.248 177.532 177.300 -0.027 0.000 1.187 142 P CA 0.645 63.724 63.100 -0.035 0.000 0.767 142 P CB -0.397 31.283 31.700 -0.033 0.000 0.770 143 N N 1.596 120.281 118.700 -0.025 0.000 2.160 143 N HA 0.077 4.818 4.740 0.002 0.000 0.226 143 N C -0.444 175.064 175.510 -0.004 0.000 1.256 143 N CA -0.258 52.783 53.050 -0.013 0.000 0.890 143 N CB -0.438 38.041 38.487 -0.013 0.000 1.116 143 N HN 0.365 nan 8.380 nan 0.000 0.517 144 C N -1.587 117.707 119.300 -0.009 0.000 3.090 144 C HA 0.684 5.145 4.460 0.002 0.000 0.305 144 C C -1.223 173.764 174.990 -0.006 0.000 1.292 144 C CA -0.903 58.116 59.018 0.001 0.000 1.482 144 C CB 1.377 29.123 27.740 0.009 0.000 1.897 144 C HN 0.216 nan 8.230 nan 0.000 0.469 145 Q N 1.128 120.932 119.800 0.006 0.000 2.381 145 Q HA 0.499 4.840 4.340 0.002 0.000 0.263 145 Q C 0.293 176.298 176.000 0.009 0.000 1.030 145 Q CA -0.316 55.489 55.803 0.003 0.000 0.772 145 Q CB 1.737 30.480 28.738 0.008 0.000 1.232 145 Q HN 0.777 nan 8.270 nan 0.000 0.476 146 I N 0.878 121.444 120.570 -0.007 0.000 2.296 146 I HA -0.039 4.132 4.170 0.002 0.000 0.242 146 I C 0.533 176.650 176.117 0.001 0.000 1.087 146 I CA 0.430 61.728 61.300 -0.003 0.000 1.393 146 I CB 0.459 38.435 38.000 -0.039 0.000 1.093 146 I HN 0.279 nan 8.210 nan 0.000 0.421 147 V N 2.012 121.918 119.914 -0.013 0.000 2.740 147 V HA -0.098 4.023 4.120 0.002 0.000 0.303 147 V C 1.332 177.427 176.094 0.003 0.000 1.054 147 V CA 0.320 62.615 62.300 -0.008 0.000 1.106 147 V CB 1.097 32.909 31.823 -0.018 0.000 0.957 147 V HN 0.333 nan 8.190 nan 0.000 0.486 148 E N 3.936 124.141 120.200 0.008 0.000 2.002 148 E HA -0.188 4.163 4.350 0.002 0.000 0.205 148 E C 0.910 177.516 176.600 0.010 0.000 1.020 148 E CA 1.680 58.088 56.400 0.014 0.000 0.856 148 E CB 0.003 29.712 29.700 0.015 0.000 0.788 148 E HN 0.782 nan 8.360 nan 0.000 0.477 149 N N 1.092 119.795 118.700 0.006 0.000 3.052 149 N HA 0.006 4.747 4.740 0.002 0.000 0.302 149 N C -0.793 174.717 175.510 0.000 0.000 1.332 149 N CA 0.126 53.178 53.050 0.004 0.000 1.129 149 N CB 0.590 39.079 38.487 0.003 0.000 1.436 149 N HN 0.106 nan 8.380 nan 0.000 0.536 150 T N -0.603 113.951 114.554 -0.001 0.000 2.913 150 T HA 0.107 4.458 4.350 0.002 0.000 0.287 150 T C 0.931 175.629 174.700 -0.003 0.000 1.008 150 T CA -0.279 61.818 62.100 -0.005 0.000 1.067 150 T CB 1.316 70.178 68.868 -0.009 0.000 0.996 150 T HN 0.130 nan 8.240 nan 0.000 0.513 151 D N 1.750 122.147 120.400 -0.005 0.000 2.240 151 D HA 0.078 4.719 4.640 0.002 0.000 0.206 151 D C 0.385 176.681 176.300 -0.006 0.000 0.963 151 D CA 0.882 54.880 54.000 -0.004 0.000 0.863 151 D CB 0.415 41.212 40.800 -0.005 0.000 0.973 151 D HN 0.572 nan 8.370 nan 0.000 0.501 152 T N 1.128 115.676 114.554 -0.009 0.000 2.885 152 T HA 0.276 4.627 4.350 0.002 0.000 0.285 152 T C -0.051 174.641 174.700 -0.014 0.000 1.019 152 T CA -0.921 61.172 62.100 -0.011 0.000 1.010 152 T CB 1.627 70.487 68.868 -0.014 0.000 1.022 152 T HN -0.164 nan 8.240 nan 0.000 0.466 153 N N 3.272 121.964 118.700 -0.014 0.000 2.359 153 N HA 0.065 4.806 4.740 0.002 0.000 0.261 153 N C 0.294 175.788 175.510 -0.027 0.000 1.267 153 N CA 0.051 53.090 53.050 -0.018 0.000 0.864 153 N CB 0.403 38.880 38.487 -0.017 0.000 1.063 153 N HN 0.755 nan 8.380 nan 0.000 0.474 154 D N -0.625 119.754 120.400 -0.034 0.000 2.535 154 D HA 0.247 4.888 4.640 0.002 0.000 0.229 154 D C 0.334 176.594 176.300 -0.067 0.000 1.238 154 D CA -0.541 53.430 54.000 -0.048 0.000 0.824 154 D CB 0.054 40.826 40.800 -0.048 0.000 1.045 154 D HN 0.422 nan 8.370 nan 0.000 0.500 155 G N -0.329 108.432 108.800 -0.064 0.000 2.718 155 G HA2 0.507 4.468 3.960 0.002 0.000 0.295 155 G HA3 0.507 4.468 3.960 0.002 0.000 0.295 155 G C -1.416 173.441 174.900 -0.071 0.000 1.421 155 G CA -1.116 43.933 45.100 -0.085 0.000 0.902 155 G HN -0.021 nan 8.290 nan 0.000 0.501 156 K N 1.026 121.377 120.400 -0.082 0.000 2.334 156 K HA 0.406 4.727 4.320 0.002 0.000 0.265 156 K C -0.854 175.702 176.600 -0.074 0.000 1.039 156 K CA -0.639 55.607 56.287 -0.067 0.000 0.920 156 K CB 2.172 34.635 32.500 -0.062 0.000 1.160 156 K HN 0.288 nan 8.250 nan 0.000 0.451 157 L N 2.640 123.831 121.223 -0.052 0.000 2.264 157 L HA 0.280 4.621 4.340 0.002 0.000 0.289 157 L C -0.684 176.179 176.870 -0.012 0.000 1.044 157 L CA 0.363 55.179 54.840 -0.040 0.000 0.807 157 L CB 1.400 43.451 42.059 -0.013 0.000 1.192 157 L HN 0.471 nan 8.230 nan 0.000 0.425 158 T N 6.789 121.354 114.554 0.017 0.000 2.743 158 T HA 0.568 4.920 4.350 0.002 0.000 0.292 158 T C -0.895 173.903 174.700 0.163 0.000 0.972 158 T CA -0.128 62.016 62.100 0.073 0.000 0.967 158 T CB 0.682 69.626 68.868 0.126 0.000 0.926 158 T HN 0.478 nan 8.240 nan 0.000 0.459 159 L N 5.344 126.670 121.223 0.172 0.000 2.439 159 L HA 0.726 5.067 4.340 0.002 0.000 0.270 159 L C -1.386 175.672 176.870 0.313 0.000 0.972 159 L CA -0.598 54.398 54.840 0.261 0.000 0.836 159 L CB 1.760 43.953 42.059 0.223 0.000 1.255 159 L HN 0.415 nan 8.230 nan 0.000 0.404 160 V N 6.181 126.309 119.914 0.357 0.000 2.487 160 V HA 0.540 4.661 4.120 0.002 0.000 0.298 160 V C -0.405 175.807 176.094 0.196 0.000 1.028 160 V CA -0.527 61.953 62.300 0.300 0.000 0.860 160 V CB 1.671 33.633 31.823 0.232 0.000 0.991 160 V HN 0.605 nan 8.190 nan 0.000 0.427 161 L N 5.269 126.570 121.223 0.131 0.000 2.349 161 L HA 0.707 5.048 4.340 0.002 0.000 0.278 161 L C -0.830 176.103 176.870 0.104 0.000 0.996 161 L CA -0.718 54.180 54.840 0.097 0.000 0.825 161 L CB 2.036 44.192 42.059 0.161 0.000 1.243 161 L HN 0.362 nan 8.230 nan 0.000 0.412 162 V N 3.057 123.006 119.914 0.059 0.000 2.487 162 V HA 0.292 4.413 4.120 0.002 0.000 0.298 162 V C 0.105 176.206 176.094 0.012 0.000 1.028 162 V CA -0.997 61.343 62.300 0.066 0.000 0.860 162 V CB 1.985 33.785 31.823 -0.038 0.000 0.991 162 V HN 0.624 nan 8.190 nan 0.000 0.427 163 K N 3.558 123.957 120.400 -0.002 0.000 2.412 163 K HA 0.161 4.482 4.320 0.002 0.000 0.284 163 K C -0.238 176.282 176.600 -0.133 0.000 1.046 163 K CA 0.107 56.284 56.287 -0.183 0.000 0.999 163 K CB 0.175 32.464 32.500 -0.351 0.000 0.941 163 K HN 0.551 nan 8.250 nan 0.000 0.474 164 N N 2.595 121.215 118.700 -0.133 0.000 2.690 164 N HA 0.185 4.926 4.740 0.002 0.000 0.255 164 N C 0.159 175.612 175.510 -0.094 0.000 1.195 164 N CA 0.657 53.643 53.050 -0.106 0.000 0.790 164 N CB 0.893 39.319 38.487 -0.102 0.000 1.216 164 N HN 0.763 nan 8.380 nan 0.000 0.528 165 G N 2.559 111.306 108.800 -0.088 0.000 2.660 165 G HA2 -0.358 3.604 3.960 0.002 0.000 0.321 165 G HA3 -0.358 3.604 3.960 0.002 0.000 0.321 165 G C 0.969 175.823 174.900 -0.076 0.000 1.246 165 G CA 0.435 45.491 45.100 -0.074 0.000 1.000 165 G HN 0.773 nan 8.290 nan 0.000 0.550 166 G N -0.083 108.684 108.800 -0.055 0.000 2.813 166 G HA2 0.464 4.425 3.960 0.002 0.000 0.209 166 G HA3 0.464 4.425 3.960 0.002 0.000 0.209 166 G C 0.705 175.586 174.900 -0.032 0.000 1.150 166 G CA 0.953 46.029 45.100 -0.040 0.000 0.785 166 G HN 0.666 nan 8.290 nan 0.000 0.535 167 L N -0.425 120.764 121.223 -0.058 0.000 2.331 167 L HA 0.602 4.943 4.340 0.002 0.000 0.268 167 L C -0.381 176.391 176.870 -0.163 0.000 1.015 167 L CA -1.214 53.579 54.840 -0.078 0.000 0.807 167 L CB 2.160 44.176 42.059 -0.072 0.000 1.293 167 L HN -0.274 nan 8.230 nan 0.000 0.451 168 V N 0.832 120.563 119.914 -0.305 0.000 2.427 168 V HA 0.317 4.439 4.120 0.002 0.000 0.286 168 V C -0.389 175.468 176.094 -0.395 0.000 1.034 168 V CA -0.665 61.402 62.300 -0.389 0.000 0.893 168 V CB 1.588 33.041 31.823 -0.617 0.000 0.982 168 V HN 0.614 nan 8.190 nan 0.000 0.452 169 N N 3.071 121.605 118.700 -0.276 0.000 2.434 169 N HA 0.597 5.339 4.740 0.002 0.000 0.272 169 N C 0.092 175.375 175.510 -0.377 0.000 1.040 169 N CA 0.050 52.924 53.050 -0.294 0.000 0.956 169 N CB 1.871 40.245 38.487 -0.188 0.000 1.108 169 N HN 0.879 nan 8.380 nan 0.000 0.481 170 G N 0.584 108.953 108.800 -0.718 0.000 2.453 170 G HA2 0.536 4.497 3.960 0.002 0.000 0.323 170 G HA3 0.536 4.497 3.960 0.002 0.000 0.323 170 G C -1.885 172.646 174.900 -0.616 0.000 1.198 170 G CA -0.286 44.158 45.100 -1.093 0.000 0.959 170 G HN 0.430 nan 8.290 nan 0.000 0.482 171 Y N 1.078 121.257 120.300 -0.203 0.000 2.362 171 Y HA 0.598 5.149 4.550 0.002 0.000 0.326 171 Y C -1.610 174.462 175.900 0.287 0.000 1.083 171 Y CA -1.097 57.094 58.100 0.151 0.000 1.073 171 Y CB 2.001 40.565 38.460 0.172 0.000 1.211 171 Y HN 0.645 nan 8.280 nan 0.000 0.433 172 V N 6.360 126.385 119.914 0.186 0.000 2.733 172 V HA 0.892 5.013 4.120 0.002 0.000 0.306 172 V C -1.531 174.600 176.094 0.062 0.000 1.084 172 V CA 0.312 62.729 62.300 0.195 0.000 0.905 172 V CB 1.992 33.918 31.823 0.171 0.000 1.010 172 V HN 1.054 nan 8.190 nan 0.000 0.424 173 S N 6.230 121.977 115.700 0.078 0.000 2.570 173 S HA 0.864 5.335 4.470 0.002 0.000 0.270 173 S C -1.663 172.903 174.600 -0.057 0.000 1.149 173 S CA -0.776 57.441 58.200 0.027 0.000 0.837 173 S CB 1.901 65.104 63.200 0.004 0.000 1.124 173 S HN 1.296 nan 8.310 nan 0.000 0.465 174 L N 1.506 122.607 121.223 -0.204 0.000 2.408 174 L HA 0.859 5.200 4.340 0.002 0.000 0.268 174 L C -1.704 175.022 176.870 -0.239 0.000 0.986 174 L CA -0.455 54.197 54.840 -0.314 0.000 0.820 174 L CB 2.081 43.715 42.059 -0.708 0.000 1.303 174 L HN 0.747 nan 8.230 nan 0.000 0.411 175 V N 3.794 123.602 119.914 -0.176 0.000 2.487 175 V HA 0.728 4.849 4.120 0.002 0.000 0.298 175 V C 0.550 176.555 176.094 -0.149 0.000 1.028 175 V CA -0.430 61.790 62.300 -0.134 0.000 0.860 175 V CB 1.575 33.352 31.823 -0.077 0.000 0.991 175 V HN 0.917 nan 8.190 nan 0.000 0.427 176 G N 2.546 111.248 108.800 -0.163 0.000 2.415 176 G HA2 0.458 4.419 3.960 0.002 0.000 0.269 176 G HA3 0.458 4.419 3.960 0.002 0.000 0.269 176 G C 0.472 175.305 174.900 -0.110 0.000 1.209 176 G CA -0.110 44.891 45.100 -0.165 0.000 0.835 176 G HN 0.516 nan 8.290 nan 0.000 0.534 177 V N 1.679 121.535 119.914 -0.096 0.000 2.721 177 V HA 0.074 4.195 4.120 0.002 0.000 0.236 177 V C 1.855 177.912 176.094 -0.062 0.000 1.116 177 V CA 1.273 63.531 62.300 -0.068 0.000 1.148 177 V CB -0.192 31.597 31.823 -0.057 0.000 0.886 177 V HN 0.845 nan 8.190 nan 0.000 0.490 178 S N 0.440 116.101 115.700 -0.064 0.000 2.600 178 S HA 0.036 4.508 4.470 0.002 0.000 0.265 178 S C 0.758 175.322 174.600 -0.059 0.000 1.325 178 S CA -0.043 58.125 58.200 -0.054 0.000 1.002 178 S CB 0.756 63.927 63.200 -0.049 0.000 0.921 178 S HN 0.351 nan 8.310 nan 0.000 0.554 179 D N 1.233 121.606 120.400 -0.046 0.000 2.178 179 D HA -0.012 4.629 4.640 0.002 0.000 0.202 179 D C 1.957 178.225 176.300 -0.052 0.000 0.974 179 D CA 1.622 55.596 54.000 -0.043 0.000 0.841 179 D CB -0.740 40.043 40.800 -0.029 0.000 0.953 179 D HN 0.728 nan 8.370 nan 0.000 0.478 180 T N 0.021 114.544 114.554 -0.052 0.000 2.737 180 T HA -0.085 4.266 4.350 0.002 0.000 0.265 180 T C 2.248 176.897 174.700 -0.085 0.000 1.038 180 T CA 0.725 62.792 62.100 -0.055 0.000 1.144 180 T CB -0.391 68.451 68.868 -0.043 0.000 0.866 180 T HN -0.025 nan 8.240 nan 0.000 0.434 181 V N 2.634 122.484 119.914 -0.105 0.000 2.295 181 V HA -0.131 3.990 4.120 0.002 0.000 0.246 181 V C 1.934 177.894 176.094 -0.223 0.000 1.049 181 V CA 1.421 63.623 62.300 -0.165 0.000 1.024 181 V CB -0.550 31.174 31.823 -0.165 0.000 0.648 181 V HN 0.467 nan 8.190 nan 0.000 0.447 182 N N -0.129 118.471 118.700 -0.166 0.000 2.434 182 N HA -0.008 4.733 4.740 0.002 0.000 0.196 182 N C 1.313 176.753 175.510 -0.116 0.000 1.183 182 N CA 0.447 53.401 53.050 -0.161 0.000 0.849 182 N CB 0.326 38.756 38.487 -0.096 0.000 0.992 182 N HN 0.625 nan 8.380 nan 0.000 0.460 183 Q N -0.881 118.854 119.800 -0.108 0.000 2.164 183 Q HA 0.312 4.653 4.340 0.002 0.000 0.226 183 Q C 1.489 177.461 176.000 -0.046 0.000 0.813 183 Q CA -0.179 55.591 55.803 -0.055 0.000 0.978 183 Q CB 0.544 29.262 28.738 -0.033 0.000 1.149 183 Q HN 0.280 nan 8.270 nan 0.000 0.489 184 M N -0.212 119.322 119.600 -0.110 0.000 2.159 184 M HA -0.103 4.378 4.480 0.002 0.000 0.263 184 M C 0.596 176.976 176.300 0.134 0.000 1.063 184 M CA 1.416 56.686 55.300 -0.049 0.000 1.110 184 M CB -0.008 32.499 32.600 -0.154 0.000 1.374 184 M HN 0.152 nan 8.290 nan 0.000 0.411 185 F N -0.027 119.835 119.950 -0.146 0.000 2.769 185 F HA 0.050 4.579 4.527 0.002 0.000 0.304 185 F C 2.129 177.871 175.800 -0.095 0.000 1.158 185 F CA 0.472 58.366 58.000 -0.176 0.000 1.398 185 F CB -1.639 37.142 39.000 -0.365 0.000 1.094 185 F HN 0.054 nan 8.300 nan 0.000 0.553 186 T N -0.362 114.258 114.554 0.110 0.000 3.113 186 T HA 0.018 4.370 4.350 0.002 0.000 0.256 186 T C 0.989 175.711 174.700 0.037 0.000 1.131 186 T CA 0.604 62.738 62.100 0.057 0.000 1.074 186 T CB 0.060 68.947 68.868 0.032 0.000 0.944 186 T HN 0.243 nan 8.240 nan 0.000 0.516 187 Q N 0.349 120.175 119.800 0.044 0.000 2.306 187 Q HA 0.352 4.694 4.340 0.002 0.000 0.269 187 Q C 0.763 176.762 176.000 -0.003 0.000 1.053 187 Q CA -0.703 55.111 55.803 0.019 0.000 0.879 187 Q CB 1.398 30.149 28.738 0.022 0.000 1.344 187 Q HN 0.254 nan 8.270 nan 0.000 0.464 188 K N -1.072 119.318 120.400 -0.017 0.000 2.365 188 K HA 0.066 4.387 4.320 0.002 0.000 0.197 188 K C 0.587 177.156 176.600 -0.051 0.000 1.042 188 K CA 0.441 56.704 56.287 -0.040 0.000 0.987 188 K CB 0.301 32.782 32.500 -0.031 0.000 0.779 188 K HN 0.410 nan 8.250 nan 0.000 0.484 189 S N -0.033 115.652 115.700 -0.025 0.000 2.570 189 S HA 0.819 5.290 4.470 0.002 0.000 0.286 189 S C -0.875 173.737 174.600 0.020 0.000 1.099 189 S CA -0.504 57.685 58.200 -0.019 0.000 0.913 189 S CB 2.355 65.548 63.200 -0.012 0.000 1.085 189 S HN 0.364 nan 8.310 nan 0.000 0.480 190 A N 0.747 123.591 122.820 0.041 0.000 2.597 190 A HA 0.815 5.136 4.320 0.002 0.000 0.292 190 A C -0.692 176.959 177.584 0.110 0.000 1.057 190 A CA -0.504 51.593 52.037 0.100 0.000 0.674 190 A CB 1.263 20.392 19.000 0.215 0.000 1.278 190 A HN 1.325 nan 8.150 nan 0.000 0.416 191 T N 0.941 115.560 114.554 0.108 0.000 3.071 191 T HA 0.634 4.985 4.350 0.002 0.000 0.311 191 T C -1.591 173.183 174.700 0.123 0.000 1.042 191 T CA -0.200 61.970 62.100 0.116 0.000 1.028 191 T CB 0.315 69.229 68.868 0.076 0.000 1.068 191 T HN 0.618 nan 8.240 nan 0.000 0.451 192 I N 4.237 124.921 120.570 0.190 0.000 2.436 192 I HA 0.475 4.647 4.170 0.002 0.000 0.289 192 I C -0.333 175.956 176.117 0.287 0.000 1.010 192 I CA -0.681 60.740 61.300 0.201 0.000 1.098 192 I CB 2.105 40.208 38.000 0.172 0.000 1.266 192 I HN 0.496 nan 8.210 nan 0.000 0.434 193 Q N 7.196 127.116 119.800 0.200 0.000 2.310 193 Q HA 0.601 4.943 4.340 0.002 0.000 0.270 193 Q C -1.889 174.215 176.000 0.173 0.000 1.025 193 Q CA -0.672 55.236 55.803 0.175 0.000 0.772 193 Q CB 2.104 30.901 28.738 0.098 0.000 1.253 193 Q HN 0.616 nan 8.270 nan 0.000 0.450 194 L N 4.047 125.405 121.223 0.224 0.000 2.325 194 L HA 0.609 4.951 4.340 0.002 0.000 0.281 194 L C -0.455 176.476 176.870 0.102 0.000 1.004 194 L CA -0.663 54.296 54.840 0.198 0.000 0.823 194 L CB 1.704 43.952 42.059 0.314 0.000 1.236 194 L HN 0.478 nan 8.230 nan 0.000 0.415 195 R N 4.674 125.169 120.500 -0.009 0.000 2.265 195 R HA 0.627 4.968 4.340 0.002 0.000 0.328 195 R C -1.119 174.979 176.300 -0.336 0.000 0.969 195 R CA -0.584 55.380 56.100 -0.227 0.000 0.832 195 R CB 1.520 31.690 30.300 -0.216 0.000 1.139 195 R HN 0.497 nan 8.270 nan 0.000 0.457 196 L N 4.166 125.147 121.223 -0.403 0.000 2.296 196 L HA 0.502 4.843 4.340 0.002 0.000 0.286 196 L C -0.877 175.601 176.870 -0.653 0.000 1.023 196 L CA -0.946 53.645 54.840 -0.415 0.000 0.812 196 L CB 0.690 42.673 42.059 -0.125 0.000 1.223 196 L HN 0.484 nan 8.230 nan 0.000 0.421 197 Y N 2.322 122.418 120.300 -0.341 0.000 2.393 197 Y HA 0.609 5.161 4.550 0.002 0.000 0.341 197 Y C -0.403 175.253 175.900 -0.406 0.000 0.988 197 Y CA -0.643 57.343 58.100 -0.190 0.000 1.078 197 Y CB 1.914 40.338 38.460 -0.059 0.000 1.203 197 Y HN 0.283 nan 8.280 nan 0.000 0.453 198 F N 1.498 121.637 119.950 0.316 0.000 2.551 198 F HA 0.365 4.893 4.527 0.002 0.000 0.316 198 F C 0.055 176.016 175.800 0.269 0.000 1.089 198 F CA -1.278 56.889 58.000 0.277 0.000 0.915 198 F CB 1.394 40.575 39.000 0.301 0.000 1.186 198 F HN 0.516 nan 8.300 nan 0.000 0.456 199 D N -0.436 120.189 120.400 0.375 0.000 2.398 199 D HA 0.099 4.740 4.640 0.002 0.000 0.264 199 D C 1.144 177.635 176.300 0.318 0.000 1.263 199 D CA -0.152 53.999 54.000 0.251 0.000 1.037 199 D CB 0.081 40.980 40.800 0.167 0.000 1.101 199 D HN 0.415 nan 8.370 nan 0.000 0.551 200 S N -1.774 114.050 115.700 0.206 0.000 2.515 200 S HA -0.055 4.416 4.470 0.002 0.000 0.231 200 S C 1.423 176.195 174.600 0.288 0.000 0.987 200 S CA 0.316 58.652 58.200 0.227 0.000 0.936 200 S CB -0.430 62.834 63.200 0.107 0.000 0.766 200 S HN 0.339 nan 8.310 nan 0.000 0.528 201 S N 0.410 116.254 115.700 0.241 0.000 2.556 201 S HA 0.468 4.940 4.470 0.002 0.000 0.216 201 S C 1.320 176.042 174.600 0.202 0.000 0.970 201 S CA 0.273 58.589 58.200 0.194 0.000 0.912 201 S CB 0.128 63.416 63.200 0.146 0.000 0.790 201 S HN 1.001 nan 8.310 nan 0.000 0.504 202 G N 2.349 111.317 108.800 0.279 0.000 2.136 202 G HA2 -0.208 3.753 3.960 0.002 0.000 0.242 202 G HA3 -0.208 3.753 3.960 0.002 0.000 0.242 202 G C -0.315 174.784 174.900 0.332 0.000 0.989 202 G CA -0.416 44.805 45.100 0.200 0.000 0.682 202 G HN 0.440 nan 8.290 nan 0.000 0.522 203 N N -0.100 118.819 118.700 0.366 0.000 2.473 203 N HA 0.482 5.223 4.740 0.002 0.000 0.291 203 N C 0.210 175.934 175.510 0.357 0.000 1.083 203 N CA -0.622 52.630 53.050 0.338 0.000 0.951 203 N CB 1.789 40.397 38.487 0.201 0.000 1.164 203 N HN 0.281 nan 8.380 nan 0.000 0.480 204 L N 2.134 123.507 121.223 0.251 0.000 2.499 204 L HA 0.122 4.463 4.340 0.002 0.000 0.273 204 L C -0.373 176.482 176.870 -0.024 0.000 1.195 204 L CA 0.257 55.059 54.840 -0.063 0.000 0.882 204 L CB 0.106 42.127 42.059 -0.064 0.000 1.133 204 L HN 0.393 nan 8.230 nan 0.000 0.483 205 L N 6.526 127.709 121.223 -0.068 0.000 2.334 205 L HA 0.162 4.503 4.340 0.002 0.000 0.286 205 L C 1.421 178.292 176.870 0.002 0.000 1.108 205 L CA -0.168 54.675 54.840 0.005 0.000 0.875 205 L CB 0.411 42.493 42.059 0.038 0.000 1.246 205 L HN 0.792 nan 8.230 nan 0.000 0.439 206 T N 0.390 114.949 114.554 0.007 0.000 2.746 206 T HA -0.150 4.201 4.350 0.002 0.000 0.267 206 T C 1.276 175.988 174.700 0.020 0.000 1.039 206 T CA 1.413 63.519 62.100 0.010 0.000 1.142 206 T CB 0.015 68.892 68.868 0.015 0.000 0.866 206 T HN 0.573 nan 8.240 nan 0.000 0.444 207 D N 0.886 121.297 120.400 0.018 0.000 2.117 207 D HA -0.048 4.593 4.640 0.002 0.000 0.198 207 D C 2.176 178.492 176.300 0.027 0.000 0.982 207 D CA 1.050 55.060 54.000 0.016 0.000 0.828 207 D CB -0.170 40.633 40.800 0.004 0.000 0.967 207 D HN 0.425 nan 8.370 nan 0.000 0.464 208 E N 0.043 120.265 120.200 0.038 0.000 2.230 208 E HA 0.082 4.433 4.350 0.002 0.000 0.192 208 E C 0.506 177.228 176.600 0.203 0.000 0.987 208 E CA 0.231 56.669 56.400 0.063 0.000 0.841 208 E CB 0.256 29.929 29.700 -0.045 0.000 0.783 208 E HN -0.027 nan 8.360 nan 0.000 0.481 209 S N 0.337 116.136 115.700 0.166 0.000 2.652 209 S HA 0.176 4.647 4.470 0.002 0.000 0.270 209 S C 0.579 175.218 174.600 0.065 0.000 1.243 209 S CA -0.590 57.681 58.200 0.119 0.000 0.999 209 S CB 1.026 64.223 63.200 -0.005 0.000 0.973 209 S HN 0.136 nan 8.310 nan 0.000 0.544 210 N N -0.041 118.684 118.700 0.042 0.000 2.354 210 N HA 0.058 4.799 4.740 0.002 0.000 0.179 210 N C 0.010 175.541 175.510 0.035 0.000 1.021 210 N CA 0.192 53.269 53.050 0.045 0.000 0.887 210 N CB -0.053 38.470 38.487 0.059 0.000 0.974 210 N HN 0.352 nan 8.380 nan 0.000 0.437 211 L N 1.217 122.457 121.223 0.028 0.000 2.319 211 L HA 0.163 4.504 4.340 0.002 0.000 0.280 211 L C 0.505 177.383 176.870 0.014 0.000 1.099 211 L CA 0.290 55.146 54.840 0.028 0.000 0.828 211 L CB 0.789 42.873 42.059 0.041 0.000 1.150 211 L HN -0.110 nan 8.230 nan 0.000 0.442 212 K N 5.548 125.957 120.400 0.016 0.000 2.355 212 K HA 0.385 4.706 4.320 0.002 0.000 0.198 212 K C -0.300 176.309 176.600 0.015 0.000 1.039 212 K CA 0.363 56.658 56.287 0.013 0.000 1.075 212 K CB 0.328 32.834 32.500 0.010 0.000 0.870 212 K HN 0.530 nan 8.250 nan 0.000 0.540 213 I N 2.934 123.515 120.570 0.019 0.000 2.436 213 I HA 0.231 4.402 4.170 0.002 0.000 0.289 213 I C -2.453 173.690 176.117 0.042 0.000 1.010 213 I CA -2.460 58.854 61.300 0.025 0.000 1.098 213 I CB 1.960 39.969 38.000 0.015 0.000 1.266 213 I HN -0.255 nan 8.210 nan 0.000 0.434 214 P HA 0.132 nan 4.420 nan 0.000 0.267 214 P C -0.394 176.968 177.300 0.102 0.000 1.200 214 P CA -0.090 63.057 63.100 0.080 0.000 0.772 214 P CB 0.487 32.233 31.700 0.077 0.000 0.855 215 L N 2.366 123.678 121.223 0.147 0.000 2.472 215 L HA 0.348 4.690 4.340 0.002 0.000 0.260 215 L C 1.154 178.104 176.870 0.134 0.000 1.209 215 L CA 0.117 55.053 54.840 0.160 0.000 0.817 215 L CB -0.033 42.143 42.059 0.194 0.000 1.106 215 L HN 0.493 nan 8.230 nan 0.000 0.479 216 K N -0.324 120.175 120.400 0.165 0.000 2.522 216 K HA 0.437 4.758 4.320 0.002 0.000 0.275 216 K C -1.414 175.239 176.600 0.088 0.000 1.006 216 K CA -1.029 55.338 56.287 0.133 0.000 0.890 216 K CB 1.313 33.912 32.500 0.164 0.000 1.475 216 K HN 0.296 nan 8.250 nan 0.000 0.441 217 N N 1.195 119.892 118.700 -0.005 0.000 2.483 217 N HA 0.044 4.786 4.740 0.002 0.000 0.269 217 N C 0.393 175.807 175.510 -0.160 0.000 1.209 217 N CA -0.297 52.669 53.050 -0.140 0.000 0.969 217 N CB 1.512 39.951 38.487 -0.080 0.000 1.173 217 N HN 0.689 nan 8.380 nan 0.000 0.475 218 K N 0.143 120.286 120.400 -0.430 0.000 2.103 218 K HA -0.050 4.271 4.320 0.002 0.000 0.204 218 K C 0.353 176.879 176.600 -0.124 0.000 1.052 218 K CA 0.609 56.611 56.287 -0.474 0.000 0.945 218 K CB 0.076 32.071 32.500 -0.842 0.000 0.722 218 K HN 0.614 nan 8.250 nan 0.000 0.443 219 S N -0.295 115.342 115.700 -0.106 0.000 2.475 219 S HA 0.605 5.076 4.470 0.002 0.000 0.298 219 S C -0.059 174.538 174.600 -0.005 0.000 1.119 219 S CA -0.277 57.902 58.200 -0.035 0.000 1.085 219 S CB 1.358 64.533 63.200 -0.042 0.000 1.028 219 S HN 0.633 nan 8.310 nan 0.000 0.489 230 S N 4.073 119.866 115.700 0.155 0.000 2.568 230 S HA 0.174 4.645 4.470 0.002 0.000 0.232 230 S C 1.508 176.211 174.600 0.172 0.000 0.975 230 S CA -0.377 57.967 58.200 0.240 0.000 0.949 230 S CB 0.219 63.498 63.200 0.132 0.000 0.829 230 S HN 0.726 nan 8.310 nan 0.000 0.479 231 K N 2.301 122.743 120.400 0.071 0.000 2.152 231 K HA -0.074 4.248 4.320 0.002 0.000 0.206 231 K C 1.858 178.387 176.600 -0.118 0.000 1.048 231 K CA 1.328 57.586 56.287 -0.050 0.000 0.933 231 K CB -0.235 32.283 32.500 0.029 0.000 0.721 231 K HN 0.376 nan 8.250 nan 0.000 0.447 232 A N -0.260 122.507 122.820 -0.087 0.000 2.209 232 A HA 0.002 4.323 4.320 0.002 0.000 0.212 232 A C 1.260 178.647 177.584 -0.329 0.000 1.158 232 A CA 0.557 52.463 52.037 -0.219 0.000 0.742 232 A CB -0.370 18.455 19.000 -0.291 0.000 0.790 232 A HN 0.328 nan 8.150 nan 0.000 0.472 233 F N -0.822 119.059 119.950 -0.115 0.000 2.776 233 F HA 0.244 4.772 4.527 0.002 0.000 0.300 233 F C 1.057 176.819 175.800 -0.063 0.000 1.116 233 F CA 0.006 57.955 58.000 -0.085 0.000 1.375 233 F CB 0.078 39.027 39.000 -0.086 0.000 1.109 233 F HN 0.053 nan 8.300 nan 0.000 0.585 234 M N 2.164 121.711 119.600 -0.089 0.000 2.255 234 M HA 0.229 4.710 4.480 0.002 0.000 0.336 234 M C -2.325 173.939 176.300 -0.059 0.000 1.135 234 M CA -2.146 52.975 55.300 -0.299 0.000 1.145 234 M CB -0.014 31.982 32.600 -1.006 0.000 1.473 234 M HN -0.270 nan 8.290 nan 0.000 0.462 235 P HA 0.006 nan 4.420 nan 0.000 0.267 235 P C -0.168 177.213 177.300 0.135 0.000 1.205 235 P CA 0.004 62.995 63.100 -0.183 0.000 0.765 235 P CB 0.288 31.641 31.700 -0.579 0.000 0.828 236 S N 2.589 118.436 115.700 0.245 0.000 2.537 236 S HA 0.017 4.488 4.470 0.002 0.000 0.286 236 S C 1.342 176.024 174.600 0.137 0.000 1.299 236 S CA 0.097 58.394 58.200 0.162 0.000 1.067 236 S CB -0.405 62.827 63.200 0.054 0.000 0.864 236 S HN 0.431 nan 8.310 nan 0.000 0.494 237 T N 4.624 119.278 114.554 0.167 0.000 3.055 237 T HA -0.020 4.332 4.350 0.002 0.000 0.265 237 T C 1.702 176.418 174.700 0.026 0.000 1.111 237 T CA 1.466 63.632 62.100 0.109 0.000 1.118 237 T CB -0.216 68.759 68.868 0.177 0.000 0.909 237 T HN 0.767 nan 8.240 nan 0.000 0.501 238 T N 1.534 116.085 114.554 -0.005 0.000 2.809 238 T HA 0.121 4.472 4.350 0.002 0.000 0.260 238 T C 2.415 177.026 174.700 -0.148 0.000 1.039 238 T CA 0.942 63.011 62.100 -0.051 0.000 1.141 238 T CB -0.334 68.510 68.868 -0.039 0.000 0.869 238 T HN 0.373 nan 8.240 nan 0.000 0.437 239 A N 0.725 123.372 122.820 -0.288 0.000 1.929 239 A HA 0.075 4.396 4.320 0.002 0.000 0.216 239 A C 0.263 177.399 177.584 -0.746 0.000 1.176 239 A CA 0.859 52.535 52.037 -0.602 0.000 0.628 239 A CB -0.424 18.023 19.000 -0.922 0.000 0.816 239 A HN 0.602 nan 8.150 nan 0.000 0.444 240 Y N 0.170 120.419 120.300 -0.085 0.000 2.749 240 Y HA 0.399 4.950 4.550 0.002 0.000 0.343 240 Y C -2.708 173.052 175.900 -0.232 0.000 1.015 240 Y CA -3.684 54.318 58.100 -0.163 0.000 1.270 240 Y CB 0.548 38.873 38.460 -0.225 0.000 1.097 240 Y HN 0.142 nan 8.280 nan 0.000 0.571 241 P HA 0.207 nan 4.420 nan 0.000 0.278 241 P C -0.657 176.521 177.300 -0.203 0.000 1.258 241 P CA -0.467 62.576 63.100 -0.095 0.000 0.811 241 P CB 1.170 32.867 31.700 -0.004 0.000 1.063 242 F N 0.462 120.418 119.950 0.010 0.000 2.467 242 F HA 0.202 4.730 4.527 0.002 0.000 0.362 242 F C 1.347 177.150 175.800 0.005 0.000 1.090 242 F CA 0.178 58.180 58.000 0.003 0.000 1.202 242 F CB -0.136 38.859 39.000 -0.008 0.000 1.113 242 F HN 0.075 nan 8.300 nan 0.000 0.541 243 N N 1.867 120.656 118.700 0.147 0.000 2.426 243 N HA 0.135 4.876 4.740 0.002 0.000 0.275 243 N C 0.837 176.399 175.510 0.087 0.000 1.019 243 N CA -0.098 53.007 53.050 0.091 0.000 0.941 243 N CB 1.549 40.072 38.487 0.061 0.000 1.123 243 N HN 0.561 nan 8.380 nan 0.000 0.486 244 T N -0.804 113.790 114.554 0.066 0.000 2.915 244 T HA -0.087 4.264 4.350 0.002 0.000 0.269 244 T C 1.354 176.079 174.700 0.041 0.000 1.071 244 T CA 1.212 63.340 62.100 0.048 0.000 1.132 244 T CB 0.016 68.905 68.868 0.035 0.000 0.878 244 T HN 0.701 nan 8.240 nan 0.000 0.479 245 T N -0.994 113.586 114.554 0.043 0.000 2.797 245 T HA 0.388 4.739 4.350 0.002 0.000 0.267 245 T C 0.932 175.659 174.700 0.046 0.000 0.986 245 T CA -0.267 61.856 62.100 0.039 0.000 0.999 245 T CB 1.534 70.422 68.868 0.033 0.000 1.508 245 T HN -0.102 nan 8.240 nan 0.000 0.595 246 T N -0.205 114.375 114.554 0.044 0.000 3.129 246 T HA 0.234 4.585 4.350 0.002 0.000 0.267 246 T C 0.233 174.967 174.700 0.057 0.000 1.018 246 T CA -0.583 61.548 62.100 0.052 0.000 0.903 246 T CB -0.349 68.544 68.868 0.042 0.000 1.067 246 T HN 0.390 nan 8.240 nan 0.000 0.549 247 R N 2.829 123.361 120.500 0.052 0.000 4.680 247 R HA 0.187 4.528 4.340 0.002 0.000 0.222 247 R C 0.194 176.538 176.300 0.074 0.000 1.803 247 R CA -0.379 55.753 56.100 0.054 0.000 1.560 247 R CB -1.015 29.309 30.300 0.041 0.000 1.412 247 R HN 0.526 nan 8.270 nan 0.000 0.815 248 D N -1.947 118.517 120.400 0.107 0.000 2.370 248 D HA 0.034 4.675 4.640 0.002 0.000 0.230 248 D C 0.789 177.230 176.300 0.236 0.000 1.143 248 D CA -0.155 53.929 54.000 0.140 0.000 0.834 248 D CB 0.294 41.180 40.800 0.144 0.000 0.944 248 D HN -0.166 nan 8.370 nan 0.000 0.504 249 S N 0.675 116.483 115.700 0.179 0.000 2.380 249 S HA -0.222 4.250 4.470 0.002 0.000 0.229 249 S C 1.490 176.229 174.600 0.231 0.000 1.043 249 S CA 1.286 59.600 58.200 0.189 0.000 1.038 249 S CB -0.138 63.122 63.200 0.100 0.000 0.872 249 S HN 0.455 nan 8.310 nan 0.000 0.456 250 E N 0.263 120.560 120.200 0.161 0.000 2.511 250 E HA 0.034 4.385 4.350 0.002 0.000 0.196 250 E C 0.768 177.471 176.600 0.171 0.000 1.066 250 E CA 0.191 56.680 56.400 0.148 0.000 0.871 250 E CB -0.062 29.699 29.700 0.102 0.000 0.863 250 E HN 0.438 nan 8.360 nan 0.000 0.520 251 N N -0.538 118.224 118.700 0.103 0.000 2.336 251 N HA 0.029 4.770 4.740 0.002 0.000 0.189 251 N C -0.845 174.465 175.510 -0.334 0.000 1.113 251 N CA 0.251 53.247 53.050 -0.091 0.000 0.858 251 N CB 0.353 38.703 38.487 -0.229 0.000 0.970 251 N HN 0.083 nan 8.380 nan 0.000 0.471 252 Y N 0.142 120.339 120.300 -0.171 0.000 2.360 252 Y HA 0.494 5.045 4.550 0.002 0.000 0.337 252 Y C 0.092 175.752 175.900 -0.401 0.000 1.039 252 Y CA -0.798 57.088 58.100 -0.357 0.000 1.109 252 Y CB 1.307 39.537 38.460 -0.383 0.000 1.201 252 Y HN -0.192 nan 8.280 nan 0.000 0.458 253 I N 3.244 123.614 120.570 -0.333 0.000 2.441 253 I HA 0.366 4.537 4.170 0.002 0.000 0.295 253 I C -0.798 175.100 176.117 -0.365 0.000 0.994 253 I CA -0.541 60.627 61.300 -0.219 0.000 1.144 253 I CB 1.370 39.330 38.000 -0.066 0.000 1.314 253 I HN 0.653 nan 8.210 nan 0.000 0.445 254 H N 2.815 121.933 119.070 0.079 0.000 2.747 254 H HA 0.859 5.417 4.556 0.002 0.000 0.371 254 H C 0.042 175.394 175.328 0.040 0.000 1.161 254 H CA -0.634 55.410 56.048 -0.006 0.000 1.167 254 H CB 2.219 31.966 29.762 -0.025 0.000 1.732 254 H HN 0.775 nan 8.280 nan 0.000 0.544 255 G N 0.454 109.258 108.800 0.007 0.000 2.427 255 G HA2 0.427 4.388 3.960 0.002 0.000 0.306 255 G HA3 0.427 4.388 3.960 0.002 0.000 0.306 255 G C -1.859 172.911 174.900 -0.218 0.000 1.280 255 G CA -0.731 44.369 45.100 0.000 0.000 0.837 255 G HN 0.509 nan 8.290 nan 0.000 0.482 256 I N 0.583 121.073 120.570 -0.133 0.000 2.569 256 I HA 0.469 4.640 4.170 0.002 0.000 0.290 256 I C 0.338 176.313 176.117 -0.237 0.000 1.088 256 I CA -0.831 60.320 61.300 -0.249 0.000 1.047 256 I CB 1.924 39.789 38.000 -0.224 0.000 1.237 256 I HN 0.933 nan 8.210 nan 0.000 0.421 257 C N 3.162 122.264 119.300 -0.330 0.000 3.017 257 C HA 0.793 5.255 4.460 0.002 0.000 0.380 257 C C -1.017 173.693 174.990 -0.468 0.000 1.583 257 C CA -0.913 57.993 59.018 -0.187 0.000 1.616 257 C CB 1.392 29.189 27.740 0.095 0.000 2.145 257 C HN 0.646 nan 8.230 nan 0.000 0.466 258 Y N -1.285 119.081 120.300 0.110 0.000 2.524 258 Y HA 0.588 5.139 4.550 0.002 0.000 0.347 258 Y C -0.721 175.275 175.900 0.161 0.000 1.005 258 Y CA -0.614 57.551 58.100 0.108 0.000 1.025 258 Y CB 1.416 39.916 38.460 0.067 0.000 1.275 258 Y HN 0.826 nan 8.280 nan 0.000 0.460 259 Y N 2.838 123.243 120.300 0.175 0.000 2.352 259 Y HA 0.634 5.185 4.550 0.002 0.000 0.339 259 Y C -0.912 175.064 175.900 0.126 0.000 0.992 259 Y CA -1.515 56.672 58.100 0.144 0.000 1.100 259 Y CB 1.222 39.763 38.460 0.135 0.000 1.192 259 Y HN 0.645 nan 8.280 nan 0.000 0.458 260 M N 6.327 125.589 119.600 -0.563 0.000 2.084 260 M HA 0.203 4.684 4.480 0.002 0.000 0.351 260 M C 0.141 175.952 176.300 -0.815 0.000 1.240 260 M CA -0.638 54.368 55.300 -0.489 0.000 1.083 260 M CB 0.963 33.401 32.600 -0.270 0.000 1.593 260 M HN 0.864 nan 8.290 nan 0.000 0.463 261 T N -0.330 114.002 114.554 -0.370 0.000 2.903 261 T HA 0.070 4.421 4.350 0.002 0.000 0.314 261 T C 1.249 175.914 174.700 -0.060 0.000 1.078 261 T CA -0.226 61.811 62.100 -0.106 0.000 1.114 261 T CB 0.771 69.704 68.868 0.108 0.000 0.987 261 T HN 0.779 nan 8.240 nan 0.000 0.548 262 S N 1.547 117.286 115.700 0.064 0.000 2.428 262 S HA -0.124 4.347 4.470 0.002 0.000 0.230 262 S C 1.720 176.374 174.600 0.089 0.000 1.014 262 S CA 0.426 58.664 58.200 0.064 0.000 0.957 262 S CB -0.986 62.281 63.200 0.111 0.000 0.784 262 S HN 0.835 nan 8.310 nan 0.000 0.499 263 Y N 3.805 124.113 120.300 0.014 0.000 2.130 263 Y HA 0.001 4.551 4.550 0.001 0.000 0.287 263 Y C 1.646 177.546 175.900 -0.000 0.000 1.124 263 Y CA 2.028 60.136 58.100 0.013 0.000 1.118 263 Y CB -0.173 38.301 38.460 0.023 0.000 0.994 263 Y HN 0.452 nan 8.280 nan 0.000 0.497 264 D N -1.747 118.558 120.400 -0.158 0.000 2.500 264 D HA 0.105 4.746 4.640 0.002 0.000 0.217 264 D C 0.290 176.527 176.300 -0.105 0.000 1.159 264 D CA 0.042 53.881 54.000 -0.269 0.000 0.828 264 D CB -0.086 40.597 40.800 -0.194 0.000 1.039 264 D HN 0.451 nan 8.370 nan 0.000 0.512 265 R N -0.618 119.846 120.500 -0.059 0.000 3.872 265 R HA -0.115 4.226 4.340 0.002 0.000 0.341 265 R C 0.459 176.729 176.300 -0.050 0.000 1.172 265 R CA 0.714 56.772 56.100 -0.070 0.000 0.901 265 R CB -2.741 27.513 30.300 -0.076 0.000 1.422 265 R HN 0.434 nan 8.270 nan 0.000 0.523 266 S N 0.858 116.552 115.700 -0.011 0.000 2.585 266 S HA 0.491 4.963 4.470 0.002 0.000 0.273 266 S C 0.286 174.892 174.600 0.010 0.000 1.339 266 S CA -0.176 58.031 58.200 0.011 0.000 1.028 266 S CB 0.503 63.734 63.200 0.052 0.000 0.906 266 S HN 0.143 nan 8.310 nan 0.000 0.528 267 L N 3.194 124.435 121.223 0.030 0.000 2.265 267 L HA 0.456 4.797 4.340 0.002 0.000 0.288 267 L C -0.251 176.715 176.870 0.159 0.000 1.058 267 L CA -0.521 54.368 54.840 0.082 0.000 0.809 267 L CB 1.164 43.239 42.059 0.027 0.000 1.179 267 L HN 0.432 nan 8.230 nan 0.000 0.429 268 V N 6.217 126.252 119.914 0.201 0.000 2.417 268 V HA 0.448 4.569 4.120 0.002 0.000 0.291 268 V C -2.147 174.032 176.094 0.140 0.000 1.024 268 V CA -1.795 60.598 62.300 0.155 0.000 0.861 268 V CB 1.731 33.621 31.823 0.111 0.000 0.985 268 V HN 0.619 nan 8.190 nan 0.000 0.436 269 P HA 0.340 nan 4.420 nan 0.000 0.276 269 P C -0.991 176.204 177.300 -0.175 0.000 1.230 269 P CA -0.039 62.963 63.100 -0.162 0.000 0.776 269 P CB 0.512 32.156 31.700 -0.094 0.000 0.888 270 L N 3.493 124.577 121.223 -0.231 0.000 2.349 270 L HA 0.377 4.718 4.340 0.002 0.000 0.278 270 L C 0.268 177.053 176.870 -0.142 0.000 0.996 270 L CA -0.821 53.957 54.840 -0.103 0.000 0.825 270 L CB 1.287 43.386 42.059 0.065 0.000 1.243 270 L HN 0.234 nan 8.230 nan 0.000 0.412 271 N N 3.788 122.417 118.700 -0.118 0.000 2.438 271 N HA 0.178 4.919 4.740 0.002 0.000 0.267 271 N C -0.608 174.783 175.510 -0.197 0.000 1.222 271 N CA 0.034 52.993 53.050 -0.151 0.000 0.930 271 N CB 1.802 40.221 38.487 -0.113 0.000 1.083 271 N HN 0.418 nan 8.380 nan 0.000 0.476 272 I N 1.403 121.755 120.570 -0.363 0.000 2.404 272 I HA 0.282 4.453 4.170 0.002 0.000 0.293 272 I C -0.312 175.533 176.117 -0.454 0.000 0.992 272 I CA -0.330 60.613 61.300 -0.595 0.000 1.149 272 I CB 1.171 38.578 38.000 -0.989 0.000 1.315 272 I HN 0.452 nan 8.210 nan 0.000 0.446 273 S N 7.484 122.968 115.700 -0.360 0.000 2.538 273 S HA 0.716 5.187 4.470 0.002 0.000 0.288 273 S C -0.806 173.601 174.600 -0.321 0.000 1.108 273 S CA -0.741 57.332 58.200 -0.212 0.000 0.971 273 S CB 1.191 64.444 63.200 0.088 0.000 1.041 273 S HN 0.529 nan 8.310 nan 0.000 0.483 274 I N 3.515 123.860 120.570 -0.375 0.000 2.382 274 I HA 0.350 4.521 4.170 0.002 0.000 0.286 274 I C -0.260 175.516 176.117 -0.569 0.000 1.002 274 I CA -0.501 60.474 61.300 -0.541 0.000 1.135 274 I CB 1.756 39.377 38.000 -0.631 0.000 1.288 274 I HN 0.565 nan 8.210 nan 0.000 0.448 275 M N 7.441 126.659 119.600 -0.637 0.000 2.113 275 M HA 0.468 4.949 4.480 0.002 0.000 0.352 275 M C -1.254 174.641 176.300 -0.674 0.000 1.170 275 M CA -0.654 54.161 55.300 -0.807 0.000 1.053 275 M CB 1.020 33.106 32.600 -0.857 0.000 1.601 275 M HN 0.477 nan 8.290 nan 0.000 0.459 276 L N 6.374 127.187 121.223 -0.684 0.000 2.264 276 L HA 0.355 4.696 4.340 0.002 0.000 0.289 276 L C 0.626 177.205 176.870 -0.485 0.000 1.044 276 L CA -0.570 53.889 54.840 -0.635 0.000 0.807 276 L CB 0.715 42.218 42.059 -0.926 0.000 1.192 276 L HN 0.901 nan 8.230 nan 0.000 0.425 277 N N 1.726 120.179 118.700 -0.412 0.000 1.188 277 N HA -0.428 4.313 4.740 0.002 0.000 0.128 277 N C 1.118 176.323 175.510 -0.509 0.000 0.759 277 N CA 1.470 54.170 53.050 -0.583 0.000 0.905 277 N CB -0.878 37.033 38.487 -0.961 0.000 1.156 277 N HN 0.919 nan 8.380 nan 0.000 0.553 278 S N -0.583 114.688 115.700 -0.714 0.000 1.467 278 S HA -0.303 4.168 4.470 0.002 0.000 0.243 278 S C 0.098 174.786 174.600 0.146 0.000 0.713 278 S CA 2.118 60.181 58.200 -0.228 0.000 1.248 278 S CB -0.922 62.159 63.200 -0.198 0.000 1.485 278 S HN 0.731 nan 8.310 nan 0.000 0.508 279 R N 1.862 122.518 120.500 0.261 0.000 2.494 279 R HA 0.382 4.723 4.340 0.002 0.000 0.284 279 R C -0.602 175.921 176.300 0.373 0.000 1.525 279 R CA 0.536 56.821 56.100 0.309 0.000 1.460 279 R CB 1.375 31.772 30.300 0.161 0.000 1.134 279 R HN 0.378 nan 8.270 nan 0.000 0.592 280 T N 2.733 117.487 114.554 0.332 0.000 2.765 280 T HA 0.063 4.415 4.350 0.002 0.000 0.284 280 T C 1.445 176.089 174.700 -0.093 0.000 0.946 280 T CA -0.201 61.867 62.100 -0.053 0.000 1.185 280 T CB 0.181 68.694 68.868 -0.592 0.000 0.887 280 T HN 0.522 nan 8.240 nan 0.000 0.532 281 I N 3.535 124.007 120.570 -0.164 0.000 3.427 281 I HA 0.329 4.500 4.170 0.002 0.000 0.288 281 I C 0.741 176.737 176.117 -0.201 0.000 1.249 281 I CA -0.140 61.048 61.300 -0.186 0.000 1.421 281 I CB -0.150 37.698 38.000 -0.254 0.000 1.086 281 I HN 0.541 nan 8.210 nan 0.000 0.448 282 S N -0.428 115.133 115.700 -0.231 0.000 2.618 282 S HA 0.470 4.941 4.470 0.002 0.000 0.277 282 S C 0.837 175.336 174.600 -0.169 0.000 1.138 282 S CA -0.069 58.024 58.200 -0.177 0.000 0.844 282 S CB 1.104 64.201 63.200 -0.172 0.000 1.127 282 S HN 0.318 nan 8.310 nan 0.000 0.474 283 S N 1.294 116.916 115.700 -0.131 0.000 2.400 283 S HA -0.233 4.238 4.470 0.002 0.000 0.232 283 S C 1.264 175.788 174.600 -0.126 0.000 1.025 283 S CA 1.619 59.743 58.200 -0.126 0.000 0.993 283 S CB -1.366 61.780 63.200 -0.090 0.000 0.808 283 S HN 0.983 nan 8.310 nan 0.000 0.478 284 N N 0.361 119.001 118.700 -0.100 0.000 2.412 284 N HA 0.106 4.847 4.740 0.002 0.000 0.184 284 N C -0.189 175.288 175.510 -0.054 0.000 1.101 284 N CA -0.048 52.962 53.050 -0.067 0.000 0.881 284 N CB -0.091 38.374 38.487 -0.036 0.000 0.969 284 N HN 0.199 nan 8.380 nan 0.000 0.459 285 V N 1.086 120.945 119.914 -0.092 0.000 2.493 285 V HA 0.183 4.304 4.120 0.002 0.000 0.292 285 V C 1.053 177.079 176.094 -0.114 0.000 1.016 285 V CA 0.318 62.594 62.300 -0.040 0.000 1.097 285 V CB 0.698 32.482 31.823 -0.066 0.000 0.947 285 V HN 0.501 nan 8.190 nan 0.000 0.479 286 A N 4.536 127.338 122.820 -0.029 0.000 2.070 286 A HA 0.409 4.730 4.320 0.002 0.000 0.202 286 A C 0.335 177.720 177.584 -0.332 0.000 1.277 286 A CA 0.390 52.255 52.037 -0.286 0.000 0.872 286 A CB 0.357 19.146 19.000 -0.352 0.000 0.933 286 A HN 0.682 nan 8.150 nan 0.000 0.475 287 Y N -1.905 118.652 120.300 0.428 0.000 2.609 287 Y HA 0.720 5.271 4.550 0.002 0.000 0.342 287 Y C -0.016 176.182 175.900 0.496 0.000 1.058 287 Y CA -0.799 57.564 58.100 0.438 0.000 1.055 287 Y CB 1.836 40.435 38.460 0.232 0.000 1.292 287 Y HN 0.232 nan 8.280 nan 0.000 0.476 288 A N 1.588 124.680 122.820 0.454 0.000 2.547 288 A HA 0.858 5.179 4.320 0.002 0.000 0.297 288 A C -1.831 175.754 177.584 0.001 0.000 1.056 288 A CA -0.591 51.605 52.037 0.264 0.000 0.688 288 A CB 1.136 20.280 19.000 0.239 0.000 1.282 288 A HN 0.649 nan 8.150 nan 0.000 0.400 289 I N 1.382 121.914 120.570 -0.063 0.000 2.478 289 I HA 0.407 4.578 4.170 0.002 0.000 0.287 289 I C -0.441 175.391 176.117 -0.475 0.000 1.042 289 I CA -0.290 60.819 61.300 -0.318 0.000 1.067 289 I CB 2.151 40.032 38.000 -0.199 0.000 1.233 289 I HN 0.792 nan 8.210 nan 0.000 0.431 290 Q N 6.272 125.702 119.800 -0.617 0.000 2.333 290 Q HA 0.534 4.875 4.340 0.002 0.000 0.268 290 Q C -1.838 173.763 176.000 -0.665 0.000 1.007 290 Q CA -0.602 54.897 55.803 -0.507 0.000 0.810 290 Q CB 1.634 30.172 28.738 -0.333 0.000 1.264 290 Q HN 0.481 nan 8.270 nan 0.000 0.452 291 F N 1.991 121.796 119.950 -0.242 0.000 2.421 291 F HA 0.417 4.945 4.527 0.002 0.000 0.337 291 F C 0.198 175.773 175.800 -0.377 0.000 1.105 291 F CA -0.602 57.140 58.000 -0.430 0.000 1.049 291 F CB 1.575 40.287 39.000 -0.480 0.000 1.139 291 F HN 0.498 nan 8.300 nan 0.000 0.479 292 E N 3.778 123.764 120.200 -0.357 0.000 2.281 292 E HA 0.202 4.554 4.350 0.002 0.000 0.266 292 E C -1.802 174.641 176.600 -0.263 0.000 0.893 292 E CA -0.571 55.734 56.400 -0.158 0.000 0.798 292 E CB 1.128 30.794 29.700 -0.057 0.000 1.245 292 E HN 0.574 nan 8.360 nan 0.000 0.410 293 W N 3.416 124.722 121.300 0.010 0.000 2.469 293 W HA 0.424 5.085 4.660 0.001 0.000 0.320 293 W C -0.051 176.467 176.519 -0.001 0.000 1.086 293 W CA -0.850 56.487 57.345 -0.013 0.000 1.211 293 W CB 1.543 31.010 29.460 0.012 0.000 1.298 293 W HN 0.411 nan 8.180 nan 0.000 0.525 294 N N 3.177 121.970 118.700 0.155 0.000 2.399 294 N HA 0.246 4.987 4.740 0.002 0.000 0.284 294 N C -1.396 174.129 175.510 0.026 0.000 1.025 294 N CA -0.641 52.456 53.050 0.078 0.000 0.885 294 N CB 2.621 41.115 38.487 0.012 0.000 1.339 294 N HN 0.225 nan 8.380 nan 0.000 0.487 295 L N 2.908 124.134 121.223 0.005 0.000 2.276 295 L HA 0.403 4.745 4.340 0.002 0.000 0.286 295 L C -0.046 176.771 176.870 -0.088 0.000 1.061 295 L CA 0.093 54.859 54.840 -0.122 0.000 0.807 295 L CB 0.351 42.238 42.059 -0.287 0.000 1.177 295 L HN 0.532 nan 8.230 nan 0.000 0.429 296 N N 4.584 123.226 118.700 -0.096 0.000 2.725 296 N HA 0.543 5.284 4.740 0.002 0.000 0.248 296 N C -1.366 174.103 175.510 -0.069 0.000 1.402 296 N CA -0.223 52.786 53.050 -0.069 0.000 0.766 296 N CB 0.874 39.329 38.487 -0.054 0.000 1.223 296 N HN 0.805 nan 8.380 nan 0.000 0.515 297 A N 0.906 123.681 122.820 -0.075 0.000 2.313 297 A HA 0.644 4.965 4.320 0.002 0.000 0.323 297 A C 0.986 178.545 177.584 -0.042 0.000 1.133 297 A CA -0.238 51.763 52.037 -0.061 0.000 0.847 297 A CB 1.019 19.972 19.000 -0.077 0.000 1.308 297 A HN 0.542 nan 8.150 nan 0.000 0.475 298 K N -0.081 120.301 120.400 -0.030 0.000 2.296 298 K HA 0.187 4.508 4.320 0.002 0.000 0.200 298 K C 0.474 177.061 176.600 -0.021 0.000 1.048 298 K CA 1.790 58.064 56.287 -0.022 0.000 0.966 298 K CB -0.574 31.917 32.500 -0.015 0.000 0.754 298 K HN 0.944 nan 8.250 nan 0.000 0.466 299 E N -1.113 119.072 120.200 -0.025 0.000 2.412 299 E HA 0.375 4.726 4.350 0.002 0.000 0.279 299 E C -0.892 175.691 176.600 -0.029 0.000 0.984 299 E CA -0.549 55.838 56.400 -0.023 0.000 0.788 299 E CB 1.306 30.995 29.700 -0.018 0.000 1.277 299 E HN 0.071 nan 8.360 nan 0.000 0.455 300 S N 1.126 116.812 115.700 -0.024 0.000 2.533 300 S HA 0.147 4.618 4.470 0.002 0.000 0.282 300 S C -1.751 172.844 174.600 -0.008 0.000 1.304 300 S CA -0.787 57.398 58.200 -0.024 0.000 1.063 300 S CB 0.661 63.858 63.200 -0.005 0.000 0.881 300 S HN 0.462 nan 8.310 nan 0.000 0.493 301 P HA -0.029 nan 4.420 nan 0.000 0.216 301 P C 0.157 177.535 177.300 0.129 0.000 1.150 301 P CA 1.377 64.512 63.100 0.059 0.000 0.837 301 P CB 0.140 31.844 31.700 0.007 0.000 0.786 302 E N -1.978 118.289 120.200 0.111 0.000 2.336 302 E HA 0.303 4.655 4.350 0.002 0.000 0.267 302 E C 0.301 176.933 176.600 0.053 0.000 0.906 302 E CA -0.274 56.194 56.400 0.112 0.000 0.781 302 E CB 1.658 31.456 29.700 0.163 0.000 1.261 302 E HN -0.077 nan 8.360 nan 0.000 0.436 303 S N -0.104 115.616 115.700 0.033 0.000 2.526 303 S HA 0.232 4.704 4.470 0.002 0.000 0.220 303 S C 0.561 175.172 174.600 0.019 0.000 1.017 303 S CA -0.236 57.971 58.200 0.012 0.000 0.930 303 S CB 0.356 63.546 63.200 -0.016 0.000 0.856 303 S HN 0.308 nan 8.310 nan 0.000 0.497 304 N N 0.582 119.303 118.700 0.035 0.000 2.774 304 N HA 0.415 5.156 4.740 0.002 0.000 0.264 304 N C -1.343 174.191 175.510 0.040 0.000 1.415 304 N CA -0.786 52.283 53.050 0.031 0.000 0.815 304 N CB 1.674 40.178 38.487 0.028 0.000 1.514 304 N HN 0.206 nan 8.380 nan 0.000 0.523 305 I N 1.118 121.703 120.570 0.025 0.000 2.775 305 I HA 0.196 4.367 4.170 0.002 0.000 0.290 305 I C -0.311 175.829 176.117 0.038 0.000 1.203 305 I CA 0.501 61.812 61.300 0.018 0.000 1.433 305 I CB 0.063 38.065 38.000 0.003 0.000 1.354 305 I HN 0.590 nan 8.210 nan 0.000 0.579 306 A N 4.667 127.512 122.820 0.042 0.000 2.589 306 A HA 0.467 4.788 4.320 0.002 0.000 0.296 306 A C -0.327 177.292 177.584 0.059 0.000 1.062 306 A CA -0.598 51.484 52.037 0.076 0.000 0.686 306 A CB 1.063 20.156 19.000 0.154 0.000 1.282 306 A HN 0.623 nan 8.150 nan 0.000 0.404 307 T N 2.238 116.826 114.554 0.058 0.000 2.758 307 T HA 0.215 4.566 4.350 0.002 0.000 0.281 307 T C 0.410 175.158 174.700 0.080 0.000 0.963 307 T CA 0.576 62.693 62.100 0.029 0.000 1.201 307 T CB -0.568 68.312 68.868 0.021 0.000 0.906 307 T HN 0.593 nan 8.240 nan 0.000 0.528 308 L N 5.709 126.898 121.223 -0.056 0.000 2.418 308 L HA 0.376 4.717 4.340 0.002 0.000 0.274 308 L C 0.543 177.389 176.870 -0.039 0.000 1.135 308 L CA -0.006 54.747 54.840 -0.144 0.000 0.870 308 L CB 0.282 42.027 42.059 -0.523 0.000 1.154 308 L HN 0.769 nan 8.230 nan 0.000 0.462 309 T N 0.413 115.068 114.554 0.168 0.000 2.893 309 T HA 0.580 4.931 4.350 0.002 0.000 0.293 309 T C -0.244 174.538 174.700 0.137 0.000 1.027 309 T CA -0.387 61.761 62.100 0.079 0.000 0.988 309 T CB 1.681 70.595 68.868 0.077 0.000 1.043 309 T HN 0.637 nan 8.240 nan 0.000 0.461 310 T N 0.087 114.620 114.554 -0.036 0.000 2.779 310 T HA 0.625 4.976 4.350 0.002 0.000 0.280 310 T C 0.428 175.156 174.700 0.047 0.000 0.987 310 T CA -0.612 61.482 62.100 -0.009 0.000 0.966 310 T CB 0.822 69.519 68.868 -0.284 0.000 0.933 310 T HN 1.052 nan 8.240 nan 0.000 0.442 311 S N 3.644 119.413 115.700 0.116 0.000 2.568 311 S HA 0.332 4.803 4.470 0.002 0.000 0.282 311 S C -2.531 172.086 174.600 0.028 0.000 1.338 311 S CA -1.017 57.239 58.200 0.094 0.000 1.045 311 S CB -0.502 62.793 63.200 0.159 0.000 0.873 311 S HN 0.615 nan 8.310 nan 0.000 0.516 312 P HA 0.193 nan 4.420 nan 0.000 0.265 312 P C -0.958 176.049 177.300 -0.489 0.000 1.193 312 P CA -0.005 62.868 63.100 -0.379 0.000 0.765 312 P CB 0.091 31.484 31.700 -0.511 0.000 0.823 313 F N 4.419 124.060 119.950 -0.514 0.000 2.458 313 F HA 0.555 5.083 4.527 0.001 0.000 0.336 313 F C -1.098 174.543 175.800 -0.263 0.000 1.114 313 F CA -1.223 56.516 58.000 -0.435 0.000 0.987 313 F CB 0.645 39.610 39.000 -0.059 0.000 1.130 313 F HN 0.144 nan 8.300 nan 0.000 0.458 314 F N 7.090 126.681 119.950 -0.599 0.000 2.421 314 F HA 0.644 5.171 4.527 0.001 0.000 0.337 314 F C -0.646 174.803 175.800 -0.584 0.000 1.105 314 F CA -0.992 56.738 58.000 -0.449 0.000 1.049 314 F CB 1.247 40.100 39.000 -0.246 0.000 1.139 314 F HN 0.411 nan 8.300 nan 0.000 0.479 315 F N -0.986 118.855 119.950 -0.182 0.000 2.686 315 F HA 0.838 5.366 4.527 0.002 0.000 0.311 315 F C -1.127 174.657 175.800 -0.028 0.000 1.128 315 F CA -1.157 56.766 58.000 -0.129 0.000 0.946 315 F CB 1.395 40.379 39.000 -0.026 0.000 1.336 315 F HN 0.279 nan 8.300 nan 0.000 0.457 316 S N 0.388 116.177 115.700 0.148 0.000 2.599 316 S HA 0.833 5.304 4.470 0.002 0.000 0.287 316 S C -1.843 172.882 174.600 0.208 0.000 1.105 316 S CA -0.722 57.489 58.200 0.018 0.000 0.899 316 S CB 2.100 65.292 63.200 -0.014 0.000 1.100 316 S HN 0.912 nan 8.310 nan 0.000 0.482 317 Y N -1.451 118.948 120.300 0.164 0.000 2.609 317 Y HA 0.686 5.237 4.550 0.002 0.000 0.336 317 Y C -1.386 174.640 175.900 0.210 0.000 1.129 317 Y CA -1.501 56.714 58.100 0.192 0.000 1.040 317 Y CB 0.061 38.554 38.460 0.055 0.000 1.310 317 Y HN 0.505 nan 8.280 nan 0.000 0.460 318 I N 4.470 125.404 120.570 0.606 0.000 2.533 318 I HA 0.285 4.456 4.170 0.002 0.000 0.284 318 I C 0.490 176.867 176.117 0.433 0.000 1.109 318 I CA -0.200 61.307 61.300 0.345 0.000 1.412 318 I CB 0.463 38.545 38.000 0.136 0.000 1.396 318 I HN 0.724 nan 8.210 nan 0.000 0.543 319 R N 4.297 124.941 120.500 0.239 0.000 2.596 319 R HA 0.539 4.880 4.340 0.002 0.000 0.267 319 R C -0.399 175.958 176.300 0.094 0.000 1.026 319 R CA -0.878 55.350 56.100 0.213 0.000 1.087 319 R CB 0.969 31.309 30.300 0.067 0.000 1.132 319 R HN 0.406 nan 8.270 nan 0.000 0.531 320 E N 1.512 121.740 120.200 0.047 0.000 2.373 320 E HA 0.020 4.371 4.350 0.002 0.000 0.263 320 E C -0.542 176.057 176.600 -0.003 0.000 1.073 320 E CA 0.328 56.746 56.400 0.029 0.000 0.894 320 E CB 0.515 30.207 29.700 -0.014 0.000 1.008 320 E HN 0.736 nan 8.360 nan 0.000 0.420 321 D N 0.000 120.413 120.400 0.021 0.000 6.856 321 D HA 0.000 4.641 4.640 0.002 0.000 0.175 321 D CA 0.000 54.003 54.000 0.004 0.000 0.868 321 D CB 0.000 40.807 40.800 0.012 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683