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_I 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 0.000 176.170 176.117 0.088 0.000 1.063 131 I CA 0.000 61.322 61.300 0.036 0.000 1.566 131 I CB 0.000 38.046 38.000 0.076 0.000 1.214 132 N N 1.584 120.320 118.700 0.061 0.000 2.197 132 N HA 0.254 4.993 4.740 -0.001 0.000 0.201 132 N C 0.063 175.711 175.510 0.230 0.000 1.148 132 N CA 0.769 53.866 53.050 0.078 0.000 0.883 132 N CB 1.089 39.558 38.487 -0.030 0.000 1.012 132 N HN 0.732 nan 8.380 nan 0.000 0.507 133 T N 1.238 115.847 114.554 0.092 0.000 2.841 133 T HA 0.393 4.742 4.350 -0.001 0.000 0.285 133 T C -1.289 173.112 174.700 -0.499 0.000 0.991 133 T CA -0.419 61.568 62.100 -0.187 0.000 0.966 133 T CB 2.334 70.910 68.868 -0.488 0.000 0.962 133 T HN -0.095 nan 8.240 nan 0.000 0.438 134 L N 5.863 126.696 121.223 -0.650 0.000 2.333 134 L HA 0.905 5.244 4.340 -0.001 0.000 0.280 134 L C -1.591 175.233 176.870 -0.077 0.000 1.004 134 L CA -0.148 54.321 54.840 -0.619 0.000 0.820 134 L CB 0.861 42.229 42.059 -1.151 0.000 1.247 134 L HN 0.808 nan 8.230 nan 0.000 0.416 135 W N 2.461 123.687 121.300 -0.123 0.000 2.959 135 W HA 0.455 5.114 4.660 -0.002 0.000 0.358 135 W C -0.026 176.496 176.519 0.004 0.000 1.228 135 W CA -0.522 56.806 57.345 -0.028 0.000 1.183 135 W CB 0.198 29.639 29.460 -0.032 0.000 1.467 135 W HN 0.490 nan 8.180 nan 0.000 0.578 136 T N -0.437 114.153 114.554 0.060 0.000 3.129 136 T HA 0.449 4.799 4.350 -0.001 0.000 0.251 136 T C 0.957 175.423 174.700 -0.390 0.000 1.117 136 T CA 0.822 62.863 62.100 -0.098 0.000 1.034 136 T CB -0.840 67.994 68.868 -0.056 0.000 0.968 136 T HN 2.012 nan 8.240 nan 0.000 0.526 137 G N 1.266 109.409 108.800 -1.096 0.000 2.758 137 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.686 137 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.686 137 G C -0.572 173.744 174.900 -0.974 0.000 1.389 137 G CA -0.669 43.646 45.100 -1.308 0.000 0.845 137 G HN 0.596 nan 8.290 nan 0.000 0.572 138 I N 0.819 120.874 120.570 -0.860 0.000 2.529 138 I HA 0.315 4.485 4.170 -0.001 0.000 0.284 138 I C 1.022 176.979 176.117 -0.267 0.000 1.082 138 I CA -0.061 60.953 61.300 -0.476 0.000 1.406 138 I CB 1.246 39.047 38.000 -0.331 0.000 1.405 138 I HN 0.776 nan 8.210 nan 0.000 0.548 139 K N 3.991 124.286 120.400 -0.176 0.000 3.653 139 K HA -0.133 4.186 4.320 -0.001 0.000 0.275 139 K C -2.295 174.238 176.600 -0.112 0.000 0.962 139 K CA 0.021 56.243 56.287 -0.109 0.000 0.773 139 K CB -1.116 31.334 32.500 -0.082 0.000 1.463 139 K HN 0.420 nan 8.250 nan 0.000 0.450 140 P HA 0.265 nan 4.420 nan 0.000 0.274 140 P C -2.406 174.853 177.300 -0.069 0.000 1.246 140 P CA -1.151 61.886 63.100 -0.104 0.000 0.795 140 P CB 0.516 32.153 31.700 -0.106 0.000 1.006 141 P HA 0.325 nan 4.420 nan 0.000 0.277 141 P C -2.631 174.645 177.300 -0.039 0.000 1.271 141 P CA -2.187 60.888 63.100 -0.043 0.000 0.795 141 P CB -1.260 30.420 31.700 -0.034 0.000 1.101 142 P HA 0.023 nan 4.420 nan 0.000 0.258 142 P C 0.218 177.502 177.300 -0.026 0.000 1.187 142 P CA 0.613 63.693 63.100 -0.034 0.000 0.767 142 P CB -0.360 31.320 31.700 -0.032 0.000 0.770 143 N N 1.831 120.516 118.700 -0.025 0.000 2.160 143 N HA 0.101 4.840 4.740 -0.001 0.000 0.226 143 N C -0.574 174.934 175.510 -0.003 0.000 1.256 143 N CA -0.368 52.674 53.050 -0.014 0.000 0.890 143 N CB -0.448 38.029 38.487 -0.015 0.000 1.116 143 N HN 0.392 nan 8.380 nan 0.000 0.517 144 C N -1.726 117.569 119.300 -0.007 0.000 3.307 144 C HA 0.619 5.078 4.460 -0.001 0.000 0.333 144 C C -1.654 173.334 174.990 -0.002 0.000 1.291 144 C CA -0.938 58.082 59.018 0.004 0.000 1.273 144 C CB 1.109 28.858 27.740 0.015 0.000 1.580 144 C HN 0.223 nan 8.230 nan 0.000 0.481 145 Q N 1.209 121.014 119.800 0.009 0.000 2.381 145 Q HA 0.511 4.850 4.340 -0.001 0.000 0.263 145 Q C 0.448 176.456 176.000 0.013 0.000 1.030 145 Q CA -0.340 55.466 55.803 0.005 0.000 0.772 145 Q CB 1.778 30.521 28.738 0.010 0.000 1.232 145 Q HN 0.749 nan 8.270 nan 0.000 0.476 146 I N 0.949 121.517 120.570 -0.003 0.000 2.400 146 I HA -0.047 4.122 4.170 -0.001 0.000 0.248 146 I C 0.538 176.658 176.117 0.006 0.000 1.109 146 I CA 0.528 61.830 61.300 0.003 0.000 1.425 146 I CB 0.539 38.518 38.000 -0.034 0.000 1.094 146 I HN 0.290 nan 8.210 nan 0.000 0.425 147 V N 1.384 121.294 119.914 -0.007 0.000 2.649 147 V HA -0.027 4.092 4.120 -0.001 0.000 0.292 147 V C 1.282 177.380 176.094 0.006 0.000 1.055 147 V CA 0.036 62.334 62.300 -0.004 0.000 1.023 147 V CB 1.540 33.353 31.823 -0.016 0.000 0.992 147 V HN 0.248 nan 8.190 nan 0.000 0.480 148 E N 4.189 124.395 120.200 0.010 0.000 2.026 148 E HA -0.208 4.141 4.350 -0.001 0.000 0.206 148 E C 0.784 177.391 176.600 0.012 0.000 1.028 148 E CA 2.048 58.457 56.400 0.015 0.000 0.845 148 E CB -0.071 29.637 29.700 0.015 0.000 0.772 148 E HN 0.718 nan 8.360 nan 0.000 0.462 149 N N -0.084 118.620 118.700 0.006 0.000 3.114 149 N HA 0.167 4.906 4.740 -0.001 0.000 0.289 149 N C -1.498 174.012 175.510 0.000 0.000 1.519 149 N CA 0.026 53.079 53.050 0.004 0.000 1.026 149 N CB 1.138 39.627 38.487 0.003 0.000 1.306 149 N HN 0.061 nan 8.380 nan 0.000 0.495 150 T N -1.354 113.200 114.554 -0.000 0.000 2.902 150 T HA 0.212 4.561 4.350 -0.001 0.000 0.283 150 T C 0.717 175.415 174.700 -0.003 0.000 1.009 150 T CA -0.450 61.647 62.100 -0.005 0.000 1.051 150 T CB 1.074 69.937 68.868 -0.009 0.000 0.999 150 T HN 0.093 nan 8.240 nan 0.000 0.474 151 D N 1.658 122.055 120.400 -0.005 0.000 2.213 151 D HA 0.116 4.756 4.640 -0.001 0.000 0.205 151 D C 0.496 176.793 176.300 -0.005 0.000 0.961 151 D CA 0.956 54.953 54.000 -0.004 0.000 0.853 151 D CB 0.326 41.123 40.800 -0.005 0.000 0.967 151 D HN 0.606 nan 8.370 nan 0.000 0.496 152 T N 0.830 115.379 114.554 -0.009 0.000 2.885 152 T HA 0.317 4.666 4.350 -0.001 0.000 0.285 152 T C -0.099 174.593 174.700 -0.013 0.000 1.019 152 T CA -0.936 61.157 62.100 -0.011 0.000 1.010 152 T CB 1.452 70.312 68.868 -0.014 0.000 1.022 152 T HN -0.161 nan 8.240 nan 0.000 0.466 153 N N 3.231 121.923 118.700 -0.013 0.000 2.359 153 N HA 0.067 4.806 4.740 -0.001 0.000 0.261 153 N C 0.306 175.799 175.510 -0.027 0.000 1.267 153 N CA 0.050 53.090 53.050 -0.017 0.000 0.864 153 N CB 0.387 38.864 38.487 -0.016 0.000 1.063 153 N HN 0.752 nan 8.380 nan 0.000 0.474 154 D N -0.702 119.678 120.400 -0.034 0.000 2.513 154 D HA 0.240 4.879 4.640 -0.001 0.000 0.222 154 D C 0.313 176.573 176.300 -0.066 0.000 1.210 154 D CA -0.512 53.459 54.000 -0.047 0.000 0.825 154 D CB 0.044 40.816 40.800 -0.047 0.000 1.037 154 D HN 0.419 nan 8.370 nan 0.000 0.506 155 G N -0.259 108.504 108.800 -0.063 0.000 2.733 155 G HA2 0.501 4.460 3.960 -0.001 0.000 0.297 155 G HA3 0.501 4.460 3.960 -0.001 0.000 0.297 155 G C -1.366 173.493 174.900 -0.069 0.000 1.422 155 G CA -1.102 43.948 45.100 -0.084 0.000 0.942 155 G HN -0.026 nan 8.290 nan 0.000 0.510 156 K N 1.146 121.498 120.400 -0.080 0.000 2.281 156 K HA 0.397 4.717 4.320 -0.001 0.000 0.272 156 K C -0.808 175.749 176.600 -0.073 0.000 1.048 156 K CA -0.640 55.607 56.287 -0.066 0.000 0.898 156 K CB 2.152 34.615 32.500 -0.061 0.000 1.128 156 K HN 0.286 nan 8.250 nan 0.000 0.460 157 L N 2.745 123.937 121.223 -0.051 0.000 2.264 157 L HA 0.265 4.604 4.340 -0.001 0.000 0.289 157 L C -0.678 176.186 176.870 -0.010 0.000 1.044 157 L CA 0.352 55.169 54.840 -0.038 0.000 0.807 157 L CB 1.383 43.436 42.059 -0.009 0.000 1.192 157 L HN 0.478 nan 8.230 nan 0.000 0.425 158 T N 6.760 121.325 114.554 0.018 0.000 2.743 158 T HA 0.563 4.912 4.350 -0.001 0.000 0.292 158 T C -0.897 173.902 174.700 0.165 0.000 0.972 158 T CA -0.129 62.015 62.100 0.073 0.000 0.967 158 T CB 0.666 69.607 68.868 0.121 0.000 0.926 158 T HN 0.466 nan 8.240 nan 0.000 0.459 159 L N 5.415 126.742 121.223 0.173 0.000 2.439 159 L HA 0.721 5.060 4.340 -0.001 0.000 0.270 159 L C -1.362 175.698 176.870 0.317 0.000 0.972 159 L CA -0.606 54.392 54.840 0.264 0.000 0.836 159 L CB 1.754 43.950 42.059 0.228 0.000 1.255 159 L HN 0.412 nan 8.230 nan 0.000 0.404 160 V N 6.170 126.302 119.914 0.363 0.000 2.487 160 V HA 0.537 4.656 4.120 -0.001 0.000 0.298 160 V C -0.367 175.851 176.094 0.207 0.000 1.028 160 V CA -0.539 61.947 62.300 0.311 0.000 0.860 160 V CB 1.635 33.605 31.823 0.245 0.000 0.991 160 V HN 0.604 nan 8.190 nan 0.000 0.427 161 L N 5.235 126.547 121.223 0.147 0.000 2.325 161 L HA 0.716 5.055 4.340 -0.001 0.000 0.281 161 L C -0.820 176.122 176.870 0.120 0.000 1.004 161 L CA -0.738 54.168 54.840 0.111 0.000 0.823 161 L CB 2.043 44.211 42.059 0.182 0.000 1.236 161 L HN 0.363 nan 8.230 nan 0.000 0.415 162 V N 3.056 123.007 119.914 0.062 0.000 2.487 162 V HA 0.288 4.408 4.120 -0.001 0.000 0.298 162 V C 0.086 176.174 176.094 -0.009 0.000 1.028 162 V CA -1.012 61.325 62.300 0.061 0.000 0.860 162 V CB 1.952 33.751 31.823 -0.040 0.000 0.991 162 V HN 0.630 nan 8.190 nan 0.000 0.427 163 K N 3.534 123.909 120.400 -0.041 0.000 2.436 163 K HA 0.154 4.473 4.320 -0.001 0.000 0.282 163 K C -0.208 176.302 176.600 -0.150 0.000 1.044 163 K CA 0.146 56.304 56.287 -0.216 0.000 1.028 163 K CB 0.185 32.453 32.500 -0.386 0.000 0.919 163 K HN 0.566 nan 8.250 nan 0.000 0.474 164 N N 2.489 121.101 118.700 -0.146 0.000 2.675 164 N HA 0.184 4.923 4.740 -0.001 0.000 0.254 164 N C 0.085 175.535 175.510 -0.100 0.000 1.224 164 N CA 0.677 53.658 53.050 -0.114 0.000 0.777 164 N CB 0.869 39.291 38.487 -0.109 0.000 1.256 164 N HN 0.765 nan 8.380 nan 0.000 0.531 165 G N 2.448 111.192 108.800 -0.093 0.000 2.651 165 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.315 165 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.315 165 G C 0.935 175.786 174.900 -0.081 0.000 1.258 165 G CA 0.349 45.403 45.100 -0.077 0.000 1.002 165 G HN 0.806 nan 8.290 nan 0.000 0.551 166 G N -0.092 108.673 108.800 -0.058 0.000 2.920 166 G HA2 0.470 4.429 3.960 -0.001 0.000 0.208 166 G HA3 0.470 4.429 3.960 -0.001 0.000 0.208 166 G C 0.612 175.490 174.900 -0.036 0.000 1.159 166 G CA 0.974 46.047 45.100 -0.045 0.000 0.784 166 G HN 0.689 nan 8.290 nan 0.000 0.535 167 L N -0.729 120.455 121.223 -0.064 0.000 2.286 167 L HA 0.615 4.954 4.340 -0.001 0.000 0.265 167 L C -0.403 176.361 176.870 -0.177 0.000 1.012 167 L CA -1.278 53.510 54.840 -0.086 0.000 0.818 167 L CB 2.128 44.141 42.059 -0.076 0.000 1.337 167 L HN -0.283 nan 8.230 nan 0.000 0.438 168 V N 0.839 120.558 119.914 -0.325 0.000 2.427 168 V HA 0.323 4.442 4.120 -0.001 0.000 0.286 168 V C -0.390 175.455 176.094 -0.416 0.000 1.034 168 V CA -0.624 61.427 62.300 -0.415 0.000 0.893 168 V CB 1.529 32.973 31.823 -0.633 0.000 0.982 168 V HN 0.614 nan 8.190 nan 0.000 0.452 169 N N 3.106 121.632 118.700 -0.289 0.000 2.434 169 N HA 0.601 5.340 4.740 -0.001 0.000 0.272 169 N C 0.092 175.373 175.510 -0.382 0.000 1.040 169 N CA 0.056 52.926 53.050 -0.300 0.000 0.956 169 N CB 1.885 40.259 38.487 -0.189 0.000 1.108 169 N HN 0.876 nan 8.380 nan 0.000 0.481 170 G N 0.556 108.930 108.800 -0.711 0.000 2.481 170 G HA2 0.547 4.506 3.960 -0.001 0.000 0.315 170 G HA3 0.547 4.506 3.960 -0.001 0.000 0.315 170 G C -1.914 172.653 174.900 -0.555 0.000 1.231 170 G CA -0.284 44.172 45.100 -1.074 0.000 0.968 170 G HN 0.425 nan 8.290 nan 0.000 0.482 171 Y N 0.888 121.094 120.300 -0.157 0.000 2.362 171 Y HA 0.592 5.141 4.550 -0.002 0.000 0.326 171 Y C -1.652 174.434 175.900 0.310 0.000 1.083 171 Y CA -1.075 57.139 58.100 0.190 0.000 1.073 171 Y CB 1.966 40.540 38.460 0.190 0.000 1.211 171 Y HN 0.658 nan 8.280 nan 0.000 0.433 172 V N 6.371 126.403 119.914 0.196 0.000 2.733 172 V HA 0.884 5.003 4.120 -0.001 0.000 0.306 172 V C -1.525 174.607 176.094 0.064 0.000 1.084 172 V CA 0.312 62.731 62.300 0.199 0.000 0.905 172 V CB 2.000 33.921 31.823 0.164 0.000 1.010 172 V HN 1.050 nan 8.190 nan 0.000 0.424 173 S N 6.198 121.945 115.700 0.079 0.000 2.596 173 S HA 0.884 5.353 4.470 -0.001 0.000 0.270 173 S C -1.599 172.961 174.600 -0.067 0.000 1.155 173 S CA -0.799 57.414 58.200 0.022 0.000 0.827 173 S CB 1.955 65.160 63.200 0.009 0.000 1.130 173 S HN 1.298 nan 8.310 nan 0.000 0.467 174 L N 1.347 122.438 121.223 -0.219 0.000 2.431 174 L HA 0.849 5.188 4.340 -0.001 0.000 0.266 174 L C -1.732 174.992 176.870 -0.243 0.000 0.978 174 L CA -0.441 54.207 54.840 -0.319 0.000 0.822 174 L CB 2.074 43.712 42.059 -0.702 0.000 1.310 174 L HN 0.742 nan 8.230 nan 0.000 0.409 175 V N 3.751 123.560 119.914 -0.176 0.000 2.540 175 V HA 0.752 4.871 4.120 -0.001 0.000 0.302 175 V C 0.557 176.561 176.094 -0.149 0.000 1.035 175 V CA -0.390 61.829 62.300 -0.135 0.000 0.873 175 V CB 1.593 33.370 31.823 -0.076 0.000 0.992 175 V HN 0.916 nan 8.190 nan 0.000 0.428 176 G N 2.442 111.144 108.800 -0.163 0.000 2.415 176 G HA2 0.469 4.429 3.960 -0.001 0.000 0.269 176 G HA3 0.469 4.429 3.960 -0.001 0.000 0.269 176 G C 0.434 175.268 174.900 -0.110 0.000 1.209 176 G CA -0.137 44.865 45.100 -0.164 0.000 0.835 176 G HN 0.516 nan 8.290 nan 0.000 0.534 177 V N 1.515 121.371 119.914 -0.096 0.000 2.854 177 V HA 0.082 4.201 4.120 -0.001 0.000 0.236 177 V C 1.795 177.852 176.094 -0.061 0.000 1.157 177 V CA 1.247 63.506 62.300 -0.068 0.000 1.187 177 V CB -0.082 31.706 31.823 -0.057 0.000 0.949 177 V HN 0.836 nan 8.190 nan 0.000 0.488 178 S N 0.348 116.009 115.700 -0.065 0.000 2.614 178 S HA 0.067 4.536 4.470 -0.001 0.000 0.265 178 S C 0.731 175.295 174.600 -0.060 0.000 1.303 178 S CA -0.125 58.042 58.200 -0.054 0.000 1.000 178 S CB 0.903 64.073 63.200 -0.049 0.000 0.935 178 S HN 0.332 nan 8.310 nan 0.000 0.551 179 D N 1.426 121.798 120.400 -0.046 0.000 2.178 179 D HA -0.026 4.613 4.640 -0.001 0.000 0.201 179 D C 1.930 178.197 176.300 -0.054 0.000 0.980 179 D CA 1.664 55.638 54.000 -0.044 0.000 0.842 179 D CB -0.725 40.057 40.800 -0.030 0.000 0.948 179 D HN 0.733 nan 8.370 nan 0.000 0.472 180 T N -0.029 114.493 114.554 -0.053 0.000 2.737 180 T HA -0.087 4.263 4.350 -0.001 0.000 0.265 180 T C 2.236 176.885 174.700 -0.086 0.000 1.038 180 T CA 0.742 62.808 62.100 -0.056 0.000 1.144 180 T CB -0.373 68.469 68.868 -0.044 0.000 0.866 180 T HN -0.018 nan 8.240 nan 0.000 0.434 181 V N 2.577 122.427 119.914 -0.106 0.000 2.343 181 V HA -0.116 4.003 4.120 -0.001 0.000 0.247 181 V C 1.939 177.896 176.094 -0.228 0.000 1.051 181 V CA 1.374 63.574 62.300 -0.166 0.000 1.036 181 V CB -0.539 31.185 31.823 -0.165 0.000 0.654 181 V HN 0.461 nan 8.190 nan 0.000 0.451 182 N N -0.148 118.449 118.700 -0.170 0.000 2.434 182 N HA -0.007 4.732 4.740 -0.001 0.000 0.196 182 N C 1.350 176.786 175.510 -0.123 0.000 1.183 182 N CA 0.446 53.396 53.050 -0.167 0.000 0.849 182 N CB 0.327 38.754 38.487 -0.100 0.000 0.992 182 N HN 0.617 nan 8.380 nan 0.000 0.460 183 Q N -0.854 118.878 119.800 -0.114 0.000 2.164 183 Q HA 0.311 4.650 4.340 -0.001 0.000 0.226 183 Q C 1.493 177.463 176.000 -0.051 0.000 0.813 183 Q CA -0.179 55.588 55.803 -0.060 0.000 0.978 183 Q CB 0.534 29.250 28.738 -0.036 0.000 1.149 183 Q HN 0.280 nan 8.270 nan 0.000 0.489 184 M N -0.221 119.309 119.600 -0.117 0.000 2.159 184 M HA -0.103 4.376 4.480 -0.001 0.000 0.263 184 M C 0.570 176.946 176.300 0.126 0.000 1.063 184 M CA 1.405 56.672 55.300 -0.055 0.000 1.110 184 M CB 0.017 32.522 32.600 -0.158 0.000 1.374 184 M HN 0.150 nan 8.290 nan 0.000 0.411 185 F N -0.130 119.733 119.950 -0.145 0.000 2.725 185 F HA 0.064 4.591 4.527 -0.001 0.000 0.303 185 F C 2.110 177.857 175.800 -0.089 0.000 1.167 185 F CA 0.439 58.337 58.000 -0.170 0.000 1.403 185 F CB -1.606 37.181 39.000 -0.355 0.000 1.077 185 F HN 0.042 nan 8.300 nan 0.000 0.537 186 T N -0.356 114.265 114.554 0.112 0.000 3.113 186 T HA 0.022 4.371 4.350 -0.001 0.000 0.256 186 T C 0.988 175.712 174.700 0.041 0.000 1.131 186 T CA 0.610 62.746 62.100 0.060 0.000 1.074 186 T CB 0.060 68.947 68.868 0.032 0.000 0.944 186 T HN 0.236 nan 8.240 nan 0.000 0.516 187 Q N 0.360 120.189 119.800 0.049 0.000 2.306 187 Q HA 0.348 4.687 4.340 -0.001 0.000 0.269 187 Q C 0.779 176.781 176.000 0.004 0.000 1.053 187 Q CA -0.689 55.128 55.803 0.024 0.000 0.879 187 Q CB 1.426 30.180 28.738 0.025 0.000 1.344 187 Q HN 0.259 nan 8.270 nan 0.000 0.464 188 K N -1.077 119.316 120.400 -0.012 0.000 2.365 188 K HA 0.060 4.379 4.320 -0.001 0.000 0.197 188 K C 0.606 177.178 176.600 -0.047 0.000 1.042 188 K CA 0.464 56.730 56.287 -0.035 0.000 0.987 188 K CB 0.296 32.780 32.500 -0.027 0.000 0.779 188 K HN 0.409 nan 8.250 nan 0.000 0.484 189 S N -0.026 115.660 115.700 -0.022 0.000 2.570 189 S HA 0.817 5.286 4.470 -0.001 0.000 0.286 189 S C -0.880 173.734 174.600 0.022 0.000 1.099 189 S CA -0.490 57.700 58.200 -0.017 0.000 0.913 189 S CB 2.353 65.546 63.200 -0.012 0.000 1.085 189 S HN 0.373 nan 8.310 nan 0.000 0.480 190 A N 0.755 123.600 122.820 0.042 0.000 2.590 190 A HA 0.793 5.112 4.320 -0.001 0.000 0.294 190 A C -0.681 176.970 177.584 0.112 0.000 1.046 190 A CA -0.463 51.634 52.037 0.100 0.000 0.684 190 A CB 1.218 20.346 19.000 0.213 0.000 1.279 190 A HN 1.340 nan 8.150 nan 0.000 0.415 191 T N 1.053 115.672 114.554 0.109 0.000 3.071 191 T HA 0.647 4.996 4.350 -0.001 0.000 0.311 191 T C -1.550 173.225 174.700 0.125 0.000 1.042 191 T CA -0.215 61.954 62.100 0.116 0.000 1.028 191 T CB 0.327 69.240 68.868 0.075 0.000 1.068 191 T HN 0.626 nan 8.240 nan 0.000 0.451 192 I N 4.253 124.938 120.570 0.193 0.000 2.418 192 I HA 0.465 4.634 4.170 -0.001 0.000 0.287 192 I C -0.324 175.967 176.117 0.289 0.000 1.008 192 I CA -0.675 60.748 61.300 0.207 0.000 1.104 192 I CB 2.101 40.212 38.000 0.185 0.000 1.264 192 I HN 0.499 nan 8.210 nan 0.000 0.438 193 Q N 7.153 127.073 119.800 0.200 0.000 2.310 193 Q HA 0.605 4.944 4.340 -0.001 0.000 0.270 193 Q C -1.841 174.263 176.000 0.173 0.000 1.025 193 Q CA -0.670 55.235 55.803 0.171 0.000 0.772 193 Q CB 2.072 30.867 28.738 0.096 0.000 1.253 193 Q HN 0.610 nan 8.270 nan 0.000 0.450 194 L N 4.061 125.418 121.223 0.222 0.000 2.325 194 L HA 0.611 4.950 4.340 -0.001 0.000 0.281 194 L C -0.487 176.443 176.870 0.100 0.000 1.004 194 L CA -0.658 54.301 54.840 0.198 0.000 0.823 194 L CB 1.682 43.929 42.059 0.313 0.000 1.236 194 L HN 0.479 nan 8.230 nan 0.000 0.415 195 R N 4.828 125.324 120.500 -0.007 0.000 2.320 195 R HA 0.565 4.905 4.340 -0.001 0.000 0.319 195 R C -1.121 174.952 176.300 -0.379 0.000 0.969 195 R CA -0.559 55.406 56.100 -0.225 0.000 0.857 195 R CB 1.372 31.559 30.300 -0.188 0.000 1.160 195 R HN 0.503 nan 8.270 nan 0.000 0.491 196 L N 4.023 125.008 121.223 -0.396 0.000 2.275 196 L HA 0.478 4.817 4.340 -0.001 0.000 0.288 196 L C -0.718 175.759 176.870 -0.655 0.000 1.046 196 L CA -0.813 53.777 54.840 -0.415 0.000 0.805 196 L CB 0.394 42.372 42.059 -0.135 0.000 1.193 196 L HN 0.453 nan 8.230 nan 0.000 0.426 197 Y N 2.410 122.502 120.300 -0.347 0.000 2.409 197 Y HA 0.605 5.155 4.550 -0.001 0.000 0.343 197 Y C -0.376 175.283 175.900 -0.401 0.000 0.973 197 Y CA -0.619 57.366 58.100 -0.191 0.000 1.064 197 Y CB 1.898 40.323 38.460 -0.058 0.000 1.207 197 Y HN 0.283 nan 8.280 nan 0.000 0.452 198 F N 1.385 121.523 119.950 0.313 0.000 2.563 198 F HA 0.372 4.898 4.527 -0.001 0.000 0.316 198 F C 0.011 175.969 175.800 0.263 0.000 1.076 198 F CA -1.272 56.892 58.000 0.274 0.000 0.921 198 F CB 1.411 40.591 39.000 0.300 0.000 1.209 198 F HN 0.514 nan 8.300 nan 0.000 0.462 199 D N -0.527 120.098 120.400 0.375 0.000 2.398 199 D HA 0.110 4.749 4.640 -0.001 0.000 0.264 199 D C 1.154 177.639 176.300 0.309 0.000 1.263 199 D CA -0.167 53.980 54.000 0.246 0.000 1.037 199 D CB 0.078 40.976 40.800 0.163 0.000 1.101 199 D HN 0.419 nan 8.370 nan 0.000 0.551 200 S N -1.690 114.127 115.700 0.194 0.000 2.515 200 S HA -0.075 4.394 4.470 -0.001 0.000 0.231 200 S C 1.457 176.229 174.600 0.287 0.000 0.987 200 S CA 0.424 58.753 58.200 0.215 0.000 0.936 200 S CB -0.461 62.796 63.200 0.095 0.000 0.766 200 S HN 0.342 nan 8.310 nan 0.000 0.528 201 S N 0.366 116.209 115.700 0.238 0.000 2.556 201 S HA 0.465 4.934 4.470 -0.001 0.000 0.216 201 S C 1.324 176.045 174.600 0.202 0.000 0.970 201 S CA 0.289 58.605 58.200 0.193 0.000 0.912 201 S CB 0.104 63.391 63.200 0.144 0.000 0.790 201 S HN 1.014 nan 8.310 nan 0.000 0.504 202 G N 2.329 111.296 108.800 0.279 0.000 2.136 202 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.242 202 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.242 202 G C -0.310 174.784 174.900 0.324 0.000 0.989 202 G CA -0.420 44.800 45.100 0.199 0.000 0.682 202 G HN 0.442 nan 8.290 nan 0.000 0.522 203 N N -0.054 118.861 118.700 0.358 0.000 2.498 203 N HA 0.474 5.213 4.740 -0.001 0.000 0.287 203 N C 0.252 175.980 175.510 0.364 0.000 1.097 203 N CA -0.622 52.629 53.050 0.335 0.000 0.973 203 N CB 1.784 40.390 38.487 0.198 0.000 1.153 203 N HN 0.275 nan 8.380 nan 0.000 0.472 204 L N 2.063 123.443 121.223 0.261 0.000 2.499 204 L HA 0.090 4.429 4.340 -0.001 0.000 0.273 204 L C -0.360 176.497 176.870 -0.022 0.000 1.195 204 L CA 0.350 55.155 54.840 -0.059 0.000 0.882 204 L CB 0.105 42.130 42.059 -0.055 0.000 1.133 204 L HN 0.394 nan 8.230 nan 0.000 0.483 205 L N 6.471 127.651 121.223 -0.071 0.000 2.302 205 L HA 0.176 4.515 4.340 -0.001 0.000 0.285 205 L C 1.404 178.274 176.870 0.001 0.000 1.090 205 L CA -0.195 54.647 54.840 0.003 0.000 0.866 205 L CB 0.504 42.585 42.059 0.036 0.000 1.244 205 L HN 0.789 nan 8.230 nan 0.000 0.435 206 T N 0.387 114.945 114.554 0.007 0.000 2.746 206 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 206 T C 1.271 175.983 174.700 0.019 0.000 1.039 206 T CA 1.442 63.548 62.100 0.010 0.000 1.142 206 T CB 0.021 68.897 68.868 0.015 0.000 0.866 206 T HN 0.572 nan 8.240 nan 0.000 0.444 207 D N 0.918 121.328 120.400 0.017 0.000 2.117 207 D HA -0.054 4.585 4.640 -0.001 0.000 0.197 207 D C 2.162 178.476 176.300 0.024 0.000 0.987 207 D CA 1.081 55.089 54.000 0.014 0.000 0.829 207 D CB -0.183 40.619 40.800 0.003 0.000 0.961 207 D HN 0.428 nan 8.370 nan 0.000 0.460 208 E N -0.008 120.211 120.200 0.032 0.000 2.299 208 E HA 0.090 4.439 4.350 -0.001 0.000 0.193 208 E C 0.437 177.156 176.600 0.198 0.000 0.998 208 E CA 0.197 56.628 56.400 0.052 0.000 0.851 208 E CB 0.289 29.950 29.700 -0.065 0.000 0.795 208 E HN -0.026 nan 8.360 nan 0.000 0.492 209 S N 0.297 116.096 115.700 0.165 0.000 2.672 209 S HA 0.184 4.653 4.470 -0.001 0.000 0.276 209 S C 0.579 175.221 174.600 0.070 0.000 1.207 209 S CA -0.615 57.662 58.200 0.128 0.000 1.002 209 S CB 1.088 64.291 63.200 0.005 0.000 0.998 209 S HN 0.133 nan 8.310 nan 0.000 0.542 210 N N 0.043 118.773 118.700 0.050 0.000 2.300 210 N HA 0.037 4.777 4.740 -0.001 0.000 0.179 210 N C 0.088 175.621 175.510 0.038 0.000 1.016 210 N CA 0.228 53.307 53.050 0.049 0.000 0.876 210 N CB -0.085 38.439 38.487 0.063 0.000 0.979 210 N HN 0.363 nan 8.380 nan 0.000 0.432 211 L N 1.414 122.657 121.223 0.032 0.000 2.361 211 L HA 0.112 4.452 4.340 -0.001 0.000 0.278 211 L C 0.523 177.403 176.870 0.016 0.000 1.113 211 L CA 0.354 55.212 54.840 0.030 0.000 0.849 211 L CB 0.689 42.774 42.059 0.044 0.000 1.155 211 L HN -0.079 nan 8.230 nan 0.000 0.452 212 K N 5.637 126.047 120.400 0.017 0.000 2.353 212 K HA 0.372 4.691 4.320 -0.001 0.000 0.195 212 K C -0.249 176.360 176.600 0.015 0.000 1.031 212 K CA 0.357 56.652 56.287 0.014 0.000 1.079 212 K CB 0.322 32.829 32.500 0.011 0.000 0.857 212 K HN 0.531 nan 8.250 nan 0.000 0.535 213 I N 3.006 123.588 120.570 0.020 0.000 2.389 213 I HA 0.228 4.397 4.170 -0.001 0.000 0.288 213 I C -2.448 173.694 176.117 0.042 0.000 0.999 213 I CA -2.464 58.851 61.300 0.024 0.000 1.129 213 I CB 1.920 39.929 38.000 0.015 0.000 1.288 213 I HN -0.256 nan 8.210 nan 0.000 0.444 214 P HA 0.138 nan 4.420 nan 0.000 0.267 214 P C -0.380 176.980 177.300 0.100 0.000 1.200 214 P CA -0.100 63.047 63.100 0.078 0.000 0.772 214 P CB 0.498 32.243 31.700 0.075 0.000 0.855 215 L N 2.231 123.540 121.223 0.144 0.000 2.476 215 L HA 0.377 4.716 4.340 -0.001 0.000 0.255 215 L C 1.129 178.077 176.870 0.130 0.000 1.218 215 L CA 0.068 55.002 54.840 0.156 0.000 0.819 215 L CB -0.042 42.131 42.059 0.190 0.000 1.119 215 L HN 0.492 nan 8.230 nan 0.000 0.485 216 K N -0.477 120.019 120.400 0.161 0.000 2.555 216 K HA 0.420 4.740 4.320 -0.001 0.000 0.279 216 K C -1.469 175.184 176.600 0.089 0.000 0.986 216 K CA -1.009 55.355 56.287 0.129 0.000 0.880 216 K CB 1.285 33.881 32.500 0.160 0.000 1.474 216 K HN 0.297 nan 8.250 nan 0.000 0.433 217 N N 1.275 119.970 118.700 -0.008 0.000 2.467 217 N HA 0.039 4.778 4.740 -0.001 0.000 0.262 217 N C 0.385 175.802 175.510 -0.156 0.000 1.234 217 N CA -0.276 52.691 53.050 -0.140 0.000 0.952 217 N CB 1.513 39.949 38.487 -0.084 0.000 1.158 217 N HN 0.698 nan 8.380 nan 0.000 0.463 218 K N 0.131 120.276 120.400 -0.424 0.000 2.116 218 K HA 0.053 4.372 4.320 -0.001 0.000 0.203 218 K C -0.145 176.374 176.600 -0.135 0.000 1.052 218 K CA 0.755 56.756 56.287 -0.477 0.000 0.952 218 K CB 0.188 32.168 32.500 -0.865 0.000 0.729 218 K HN 0.349 nan 8.250 nan 0.000 0.446 219 S N 0.636 116.264 115.700 -0.120 0.000 2.921 219 S HA 0.493 4.962 4.470 -0.001 0.000 0.244 219 S C -0.476 174.115 174.600 -0.014 0.000 1.291 219 S CA -0.220 57.952 58.200 -0.047 0.000 1.010 219 S CB 1.016 64.184 63.200 -0.053 0.000 1.255 219 S HN 0.500 nan 8.310 nan 0.000 0.492 230 S N 2.427 118.220 115.700 0.154 0.000 2.660 230 S HA -0.008 4.461 4.470 -0.001 0.000 0.228 230 S C 1.800 176.506 174.600 0.177 0.000 0.966 230 S CA 0.229 58.569 58.200 0.233 0.000 0.940 230 S CB -0.061 63.205 63.200 0.109 0.000 0.773 230 S HN 0.720 nan 8.310 nan 0.000 0.535 231 K N 2.035 122.482 120.400 0.078 0.000 2.113 231 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 231 K C 1.914 178.452 176.600 -0.104 0.000 1.047 231 K CA 1.339 57.602 56.287 -0.039 0.000 0.928 231 K CB -0.290 32.234 32.500 0.039 0.000 0.716 231 K HN 0.391 nan 8.250 nan 0.000 0.446 232 A N -0.256 122.525 122.820 -0.067 0.000 2.209 232 A HA -0.001 4.318 4.320 -0.001 0.000 0.212 232 A C 1.283 178.680 177.584 -0.312 0.000 1.158 232 A CA 0.568 52.485 52.037 -0.199 0.000 0.742 232 A CB -0.374 18.463 19.000 -0.270 0.000 0.790 232 A HN 0.335 nan 8.150 nan 0.000 0.472 233 F N -0.862 119.019 119.950 -0.115 0.000 2.776 233 F HA 0.241 4.767 4.527 -0.001 0.000 0.300 233 F C 1.053 176.813 175.800 -0.066 0.000 1.116 233 F CA 0.031 57.978 58.000 -0.088 0.000 1.375 233 F CB 0.061 39.008 39.000 -0.087 0.000 1.109 233 F HN 0.051 nan 8.300 nan 0.000 0.585 234 M N 2.219 121.766 119.600 -0.087 0.000 2.255 234 M HA 0.220 4.699 4.480 -0.001 0.000 0.336 234 M C -2.307 173.964 176.300 -0.049 0.000 1.135 234 M CA -2.255 52.867 55.300 -0.298 0.000 1.145 234 M CB -0.009 31.983 32.600 -1.014 0.000 1.473 234 M HN -0.258 nan 8.290 nan 0.000 0.462 235 P HA 0.012 nan 4.420 nan 0.000 0.267 235 P C -0.201 177.194 177.300 0.158 0.000 1.205 235 P CA -0.037 62.974 63.100 -0.148 0.000 0.765 235 P CB 0.314 31.663 31.700 -0.585 0.000 0.828 236 S N 2.501 118.365 115.700 0.274 0.000 2.537 236 S HA 0.024 4.493 4.470 -0.001 0.000 0.286 236 S C 1.359 176.060 174.600 0.168 0.000 1.299 236 S CA 0.077 58.388 58.200 0.185 0.000 1.067 236 S CB -0.402 62.842 63.200 0.073 0.000 0.864 236 S HN 0.432 nan 8.310 nan 0.000 0.494 237 T N 4.608 119.280 114.554 0.197 0.000 3.055 237 T HA -0.025 4.324 4.350 -0.001 0.000 0.265 237 T C 1.721 176.452 174.700 0.053 0.000 1.111 237 T CA 1.530 63.721 62.100 0.152 0.000 1.118 237 T CB -0.235 68.759 68.868 0.211 0.000 0.909 237 T HN 0.769 nan 8.240 nan 0.000 0.501 238 T N 1.614 116.176 114.554 0.014 0.000 2.770 238 T HA 0.099 4.448 4.350 -0.001 0.000 0.258 238 T C 2.414 177.031 174.700 -0.138 0.000 1.039 238 T CA 0.991 63.067 62.100 -0.039 0.000 1.143 238 T CB -0.385 68.464 68.868 -0.031 0.000 0.866 238 T HN 0.375 nan 8.240 nan 0.000 0.428 239 A N 0.725 123.380 122.820 -0.275 0.000 1.898 239 A HA 0.053 4.372 4.320 -0.001 0.000 0.216 239 A C 0.294 177.431 177.584 -0.745 0.000 1.181 239 A CA 0.923 52.604 52.037 -0.593 0.000 0.620 239 A CB -0.463 17.992 19.000 -0.907 0.000 0.819 239 A HN 0.608 nan 8.150 nan 0.000 0.442 240 Y N 0.164 120.420 120.300 -0.073 0.000 2.749 240 Y HA 0.399 4.949 4.550 -0.002 0.000 0.343 240 Y C -2.677 173.095 175.900 -0.214 0.000 1.015 240 Y CA -3.669 54.339 58.100 -0.152 0.000 1.270 240 Y CB 0.541 38.872 38.460 -0.215 0.000 1.097 240 Y HN 0.152 nan 8.280 nan 0.000 0.571 241 P HA 0.214 nan 4.420 nan 0.000 0.278 241 P C -0.688 176.489 177.300 -0.204 0.000 1.266 241 P CA -0.456 62.597 63.100 -0.077 0.000 0.807 241 P CB 1.227 32.928 31.700 0.001 0.000 1.094 242 F N 0.522 120.479 119.950 0.011 0.000 2.410 242 F HA 0.244 4.771 4.527 -0.001 0.000 0.348 242 F C 1.264 177.068 175.800 0.006 0.000 1.106 242 F CA 0.214 58.216 58.000 0.004 0.000 1.163 242 F CB 0.140 39.136 39.000 -0.007 0.000 1.129 242 F HN 0.077 nan 8.300 nan 0.000 0.516 243 N N 0.563 119.350 118.700 0.144 0.000 2.456 243 N HA 0.215 4.954 4.740 -0.001 0.000 0.296 243 N C 0.540 176.104 175.510 0.091 0.000 1.102 243 N CA -0.237 52.867 53.050 0.090 0.000 0.924 243 N CB 1.618 40.139 38.487 0.056 0.000 1.186 243 N HN 0.614 nan 8.380 nan 0.000 0.492 244 T N -3.334 111.259 114.554 0.064 0.000 3.214 244 T HA 0.190 4.539 4.350 -0.001 0.000 0.264 244 T C 0.492 175.215 174.700 0.039 0.000 1.012 244 T CA -0.290 61.839 62.100 0.049 0.000 0.901 244 T CB -0.501 68.389 68.868 0.037 0.000 1.070 244 T HN 0.598 nan 8.240 nan 0.000 0.561 245 T N -2.640 111.940 114.554 0.043 0.000 2.754 245 T HA 0.439 4.789 4.350 -0.001 0.000 0.296 245 T C 1.122 175.847 174.700 0.043 0.000 1.205 245 T CA 0.109 62.231 62.100 0.037 0.000 1.009 245 T CB 1.232 70.119 68.868 0.031 0.000 1.368 245 T HN 0.041 nan 8.240 nan 0.000 0.509 246 T N -1.714 112.863 114.554 0.038 0.000 3.085 246 T HA 0.124 4.473 4.350 -0.001 0.000 0.263 246 T C 0.865 175.595 174.700 0.051 0.000 1.127 246 T CA 0.013 62.138 62.100 0.042 0.000 1.103 246 T CB -0.179 68.707 68.868 0.031 0.000 0.921 246 T HN 0.697 nan 8.240 nan 0.000 0.510 247 R N 2.147 122.676 120.500 0.048 0.000 2.221 247 R HA 0.222 4.561 4.340 -0.001 0.000 0.327 247 R C -0.963 175.380 176.300 0.073 0.000 1.033 247 R CA 0.189 56.321 56.100 0.054 0.000 0.887 247 R CB 0.504 30.827 30.300 0.040 0.000 1.057 247 R HN 0.428 nan 8.270 nan 0.000 0.455 248 D N 1.755 122.222 120.400 0.111 0.000 2.704 248 D HA 0.015 4.654 4.640 -0.001 0.000 0.291 248 D C 0.300 176.751 176.300 0.251 0.000 1.610 248 D CA -0.315 53.775 54.000 0.149 0.000 0.807 248 D CB 0.001 40.894 40.800 0.155 0.000 1.233 248 D HN 0.355 nan 8.370 nan 0.000 0.445 249 S N 0.867 116.682 115.700 0.192 0.000 2.400 249 S HA -0.197 4.273 4.470 -0.001 0.000 0.232 249 S C 1.473 176.216 174.600 0.239 0.000 1.025 249 S CA 1.146 59.472 58.200 0.210 0.000 0.993 249 S CB -0.219 63.041 63.200 0.100 0.000 0.808 249 S HN 0.408 nan 8.310 nan 0.000 0.478 250 E N 0.935 121.232 120.200 0.163 0.000 2.502 250 E HA 0.071 4.420 4.350 -0.001 0.000 0.194 250 E C 0.598 177.295 176.600 0.162 0.000 1.062 250 E CA 0.118 56.604 56.400 0.144 0.000 0.867 250 E CB -0.150 29.607 29.700 0.096 0.000 0.888 250 E HN 0.462 nan 8.360 nan 0.000 0.510 251 N N -0.500 118.258 118.700 0.097 0.000 2.280 251 N HA 0.044 4.783 4.740 -0.001 0.000 0.192 251 N C -0.934 174.367 175.510 -0.349 0.000 1.109 251 N CA 0.208 53.198 53.050 -0.100 0.000 0.855 251 N CB 0.385 38.727 38.487 -0.243 0.000 0.974 251 N HN 0.086 nan 8.380 nan 0.000 0.482 252 Y N 0.121 120.315 120.300 -0.176 0.000 2.360 252 Y HA 0.503 5.052 4.550 -0.002 0.000 0.337 252 Y C 0.053 175.700 175.900 -0.421 0.000 1.039 252 Y CA -0.840 57.039 58.100 -0.368 0.000 1.109 252 Y CB 1.374 39.593 38.460 -0.401 0.000 1.201 252 Y HN -0.194 nan 8.280 nan 0.000 0.458 253 I N 3.335 123.696 120.570 -0.348 0.000 2.412 253 I HA 0.365 4.534 4.170 -0.001 0.000 0.296 253 I C -0.811 175.080 176.117 -0.377 0.000 0.987 253 I CA -0.557 60.602 61.300 -0.236 0.000 1.180 253 I CB 1.323 39.280 38.000 -0.072 0.000 1.340 253 I HN 0.648 nan 8.210 nan 0.000 0.455 254 H N 2.936 122.051 119.070 0.075 0.000 2.690 254 H HA 0.845 5.400 4.556 -0.002 0.000 0.368 254 H C 0.050 175.404 175.328 0.044 0.000 1.150 254 H CA -0.648 55.395 56.048 -0.007 0.000 1.174 254 H CB 2.207 31.953 29.762 -0.027 0.000 1.684 254 H HN 0.780 nan 8.280 nan 0.000 0.538 255 G N 0.639 109.449 108.800 0.015 0.000 2.490 255 G HA2 0.454 4.413 3.960 -0.001 0.000 0.308 255 G HA3 0.454 4.413 3.960 -0.001 0.000 0.308 255 G C -1.834 172.950 174.900 -0.194 0.000 1.286 255 G CA -0.720 44.394 45.100 0.024 0.000 0.825 255 G HN 0.511 nan 8.290 nan 0.000 0.479 256 I N 0.572 121.079 120.570 -0.106 0.000 2.569 256 I HA 0.450 4.619 4.170 -0.001 0.000 0.290 256 I C 0.309 176.292 176.117 -0.224 0.000 1.088 256 I CA -0.823 60.337 61.300 -0.233 0.000 1.047 256 I CB 1.920 39.787 38.000 -0.221 0.000 1.237 256 I HN 0.921 nan 8.210 nan 0.000 0.421 257 C N 3.165 122.281 119.300 -0.307 0.000 3.017 257 C HA 0.789 5.248 4.460 -0.001 0.000 0.380 257 C C -0.981 173.734 174.990 -0.458 0.000 1.583 257 C CA -0.929 57.977 59.018 -0.187 0.000 1.616 257 C CB 1.339 29.137 27.740 0.097 0.000 2.145 257 C HN 0.642 nan 8.230 nan 0.000 0.466 258 Y N -1.320 119.046 120.300 0.110 0.000 2.524 258 Y HA 0.575 5.125 4.550 -0.001 0.000 0.347 258 Y C -0.723 175.274 175.900 0.162 0.000 1.005 258 Y CA -0.607 57.558 58.100 0.107 0.000 1.025 258 Y CB 1.392 39.892 38.460 0.067 0.000 1.275 258 Y HN 0.812 nan 8.280 nan 0.000 0.460 259 Y N 3.000 123.404 120.300 0.173 0.000 2.352 259 Y HA 0.607 5.156 4.550 -0.001 0.000 0.339 259 Y C -0.809 175.166 175.900 0.126 0.000 0.992 259 Y CA -1.508 56.679 58.100 0.145 0.000 1.100 259 Y CB 1.122 39.664 38.460 0.137 0.000 1.192 259 Y HN 0.644 nan 8.280 nan 0.000 0.458 260 M N 6.396 125.683 119.600 -0.522 0.000 2.105 260 M HA 0.182 4.661 4.480 -0.001 0.000 0.350 260 M C 0.248 176.028 176.300 -0.866 0.000 1.308 260 M CA -0.535 54.471 55.300 -0.491 0.000 1.108 260 M CB 0.794 33.234 32.600 -0.267 0.000 1.622 260 M HN 0.856 nan 8.290 nan 0.000 0.468 261 T N -0.267 114.036 114.554 -0.420 0.000 2.932 261 T HA 0.058 4.407 4.350 -0.001 0.000 0.312 261 T C 1.250 175.905 174.700 -0.076 0.000 1.071 261 T CA -0.215 61.800 62.100 -0.142 0.000 1.128 261 T CB 0.735 69.653 68.868 0.084 0.000 0.984 261 T HN 0.781 nan 8.240 nan 0.000 0.549 262 S N 1.646 117.378 115.700 0.053 0.000 2.428 262 S HA -0.095 4.374 4.470 -0.001 0.000 0.230 262 S C 1.575 176.234 174.600 0.099 0.000 1.014 262 S CA 0.159 58.397 58.200 0.063 0.000 0.957 262 S CB -0.891 62.377 63.200 0.112 0.000 0.784 262 S HN 0.789 nan 8.310 nan 0.000 0.499 263 Y N 3.895 124.199 120.300 0.007 0.000 2.144 263 Y HA 0.017 4.566 4.550 -0.002 0.000 0.272 263 Y C 1.722 177.619 175.900 -0.006 0.000 1.092 263 Y CA 2.073 60.177 58.100 0.007 0.000 1.080 263 Y CB -0.438 38.033 38.460 0.019 0.000 1.003 263 Y HN 0.456 nan 8.280 nan 0.000 0.477 264 D N -0.924 119.456 120.400 -0.034 0.000 2.402 264 D HA 0.080 4.719 4.640 -0.001 0.000 0.216 264 D C -0.072 176.187 176.300 -0.067 0.000 1.128 264 D CA -0.094 53.817 54.000 -0.148 0.000 0.833 264 D CB -0.353 40.422 40.800 -0.042 0.000 0.971 264 D HN 0.468 nan 8.370 nan 0.000 0.503 265 R N -1.089 119.381 120.500 -0.050 0.000 3.641 265 R HA -0.164 4.175 4.340 -0.001 0.000 0.286 265 R C 0.267 176.537 176.300 -0.050 0.000 1.153 265 R CA 0.816 56.876 56.100 -0.067 0.000 0.775 265 R CB -2.935 27.321 30.300 -0.073 0.000 1.215 265 R HN 0.461 nan 8.270 nan 0.000 0.474 266 S N 0.931 116.621 115.700 -0.017 0.000 2.584 266 S HA 0.523 4.992 4.470 -0.001 0.000 0.273 266 S C 0.300 174.902 174.600 0.002 0.000 1.311 266 S CA -0.480 57.722 58.200 0.003 0.000 1.034 266 S CB 0.634 63.857 63.200 0.039 0.000 0.939 266 S HN 0.170 nan 8.310 nan 0.000 0.513 267 L N 3.519 124.753 121.223 0.019 0.000 2.281 267 L HA 0.418 4.757 4.340 -0.001 0.000 0.285 267 L C -0.184 176.778 176.870 0.153 0.000 1.074 267 L CA -0.487 54.396 54.840 0.072 0.000 0.817 267 L CB 1.072 43.136 42.059 0.009 0.000 1.168 267 L HN 0.440 nan 8.230 nan 0.000 0.434 268 V N 6.468 126.498 119.914 0.194 0.000 2.398 268 V HA 0.433 4.552 4.120 -0.001 0.000 0.286 268 V C -2.115 174.067 176.094 0.146 0.000 1.026 268 V CA -1.763 60.630 62.300 0.155 0.000 0.868 268 V CB 1.691 33.583 31.823 0.115 0.000 0.982 268 V HN 0.629 nan 8.190 nan 0.000 0.443 269 P HA 0.354 nan 4.420 nan 0.000 0.276 269 P C -1.008 176.197 177.300 -0.159 0.000 1.230 269 P CA -0.079 62.938 63.100 -0.138 0.000 0.776 269 P CB 0.544 32.193 31.700 -0.085 0.000 0.888 270 L N 3.359 124.455 121.223 -0.212 0.000 2.349 270 L HA 0.390 4.729 4.340 -0.001 0.000 0.278 270 L C 0.240 177.030 176.870 -0.133 0.000 0.996 270 L CA -0.824 53.959 54.840 -0.095 0.000 0.825 270 L CB 1.379 43.478 42.059 0.067 0.000 1.243 270 L HN 0.233 nan 8.230 nan 0.000 0.412 271 N N 3.774 122.407 118.700 -0.112 0.000 2.452 271 N HA 0.218 4.957 4.740 -0.001 0.000 0.266 271 N C -0.650 174.742 175.510 -0.198 0.000 1.175 271 N CA -0.015 52.945 53.050 -0.150 0.000 0.945 271 N CB 1.980 40.398 38.487 -0.116 0.000 1.063 271 N HN 0.433 nan 8.380 nan 0.000 0.472 272 I N 1.336 121.690 120.570 -0.361 0.000 2.404 272 I HA 0.278 4.447 4.170 -0.001 0.000 0.293 272 I C -0.303 175.537 176.117 -0.461 0.000 0.992 272 I CA -0.314 60.626 61.300 -0.599 0.000 1.149 272 I CB 1.137 38.545 38.000 -0.988 0.000 1.315 272 I HN 0.450 nan 8.210 nan 0.000 0.446 273 S N 7.500 122.983 115.700 -0.362 0.000 2.521 273 S HA 0.730 5.199 4.470 -0.001 0.000 0.295 273 S C -0.780 173.625 174.600 -0.325 0.000 1.098 273 S CA -0.742 57.334 58.200 -0.207 0.000 0.999 273 S CB 1.270 64.532 63.200 0.103 0.000 1.034 273 S HN 0.537 nan 8.310 nan 0.000 0.483 274 I N 3.414 123.757 120.570 -0.378 0.000 2.382 274 I HA 0.362 4.531 4.170 -0.001 0.000 0.286 274 I C -0.292 175.481 176.117 -0.572 0.000 1.002 274 I CA -0.518 60.454 61.300 -0.546 0.000 1.135 274 I CB 1.814 39.430 38.000 -0.640 0.000 1.288 274 I HN 0.568 nan 8.210 nan 0.000 0.448 275 M N 7.406 126.619 119.600 -0.646 0.000 2.180 275 M HA 0.498 4.977 4.480 -0.001 0.000 0.350 275 M C -1.418 174.471 176.300 -0.686 0.000 1.125 275 M CA -0.637 54.170 55.300 -0.821 0.000 1.031 275 M CB 1.177 33.263 32.600 -0.857 0.000 1.623 275 M HN 0.482 nan 8.290 nan 0.000 0.451 276 L N 6.267 127.077 121.223 -0.688 0.000 2.265 276 L HA 0.389 4.728 4.340 -0.001 0.000 0.289 276 L C 0.404 176.979 176.870 -0.491 0.000 1.033 276 L CA -0.659 53.801 54.840 -0.634 0.000 0.814 276 L CB 0.907 42.411 42.059 -0.924 0.000 1.203 276 L HN 0.916 nan 8.230 nan 0.000 0.423 277 N N 1.573 120.018 118.700 -0.425 0.000 1.424 277 N HA -0.411 4.328 4.740 -0.001 0.000 0.147 277 N C 1.168 176.299 175.510 -0.632 0.000 0.709 277 N CA 1.522 54.184 53.050 -0.646 0.000 1.052 277 N CB -0.925 36.983 38.487 -0.964 0.000 1.281 277 N HN 0.852 nan 8.380 nan 0.000 0.478 278 S N -0.500 114.704 115.700 -0.828 0.000 1.619 278 S HA -0.324 4.145 4.470 -0.001 0.000 0.235 278 S C 0.093 174.696 174.600 0.004 0.000 0.805 278 S CA 2.440 60.439 58.200 -0.334 0.000 1.403 278 S CB -0.713 62.332 63.200 -0.257 0.000 1.782 278 S HN 0.762 nan 8.310 nan 0.000 0.524 279 R N 0.739 121.321 120.500 0.137 0.000 2.575 279 R HA 0.610 4.949 4.340 -0.001 0.000 0.293 279 R C -0.611 175.952 176.300 0.438 0.000 0.983 279 R CA 0.266 56.546 56.100 0.299 0.000 0.887 279 R CB 1.989 32.381 30.300 0.153 0.000 1.184 279 R HN 0.296 nan 8.270 nan 0.000 0.445 280 T N 1.717 116.440 114.554 0.281 0.000 2.949 280 T HA 0.530 4.880 4.350 -0.001 0.000 0.287 280 T C 0.677 175.345 174.700 -0.052 0.000 1.034 280 T CA -0.712 61.431 62.100 0.073 0.000 1.018 280 T CB 0.847 69.602 68.868 -0.188 0.000 1.135 280 T HN 0.644 nan 8.240 nan 0.000 0.532 281 I N -0.064 120.380 120.570 -0.210 0.000 4.439 281 I HA 0.494 4.663 4.170 -0.001 0.000 0.331 281 I C 0.270 176.275 176.117 -0.187 0.000 1.345 281 I CA -0.611 60.571 61.300 -0.196 0.000 1.193 281 I CB 0.689 38.537 38.000 -0.253 0.000 1.221 281 I HN 0.429 nan 8.210 nan 0.000 0.429 282 S N 0.526 116.102 115.700 -0.206 0.000 2.550 282 S HA 0.346 4.815 4.470 -0.001 0.000 0.270 282 S C 0.660 175.167 174.600 -0.154 0.000 1.145 282 S CA 0.134 58.237 58.200 -0.162 0.000 0.852 282 S CB 1.576 64.677 63.200 -0.165 0.000 1.119 282 S HN 0.260 nan 8.310 nan 0.000 0.465 283 S N 2.392 118.020 115.700 -0.120 0.000 2.507 283 S HA -0.041 4.428 4.470 -0.001 0.000 0.235 283 S C 1.175 175.711 174.600 -0.107 0.000 0.988 283 S CA 0.633 58.763 58.200 -0.117 0.000 0.944 283 S CB -0.638 62.509 63.200 -0.087 0.000 0.762 283 S HN 0.687 nan 8.310 nan 0.000 0.526 284 N N 1.492 120.137 118.700 -0.093 0.000 2.331 284 N HA 0.054 4.793 4.740 -0.001 0.000 0.180 284 N C 0.108 175.587 175.510 -0.051 0.000 1.019 284 N CA 0.405 53.420 53.050 -0.059 0.000 0.881 284 N CB -0.348 38.113 38.487 -0.044 0.000 0.972 284 N HN 0.310 nan 8.380 nan 0.000 0.435 285 V N 1.221 121.078 119.914 -0.095 0.000 2.455 285 V HA 0.280 4.399 4.120 -0.001 0.000 0.273 285 V C 1.019 177.030 176.094 -0.139 0.000 1.045 285 V CA -0.105 62.166 62.300 -0.048 0.000 0.976 285 V CB 1.146 32.933 31.823 -0.061 0.000 0.993 285 V HN 0.173 nan 8.190 nan 0.000 0.475 286 A N 4.404 127.187 122.820 -0.061 0.000 2.055 286 A HA 0.429 4.748 4.320 -0.001 0.000 0.205 286 A C 0.315 177.647 177.584 -0.419 0.000 1.235 286 A CA 0.458 52.289 52.037 -0.343 0.000 0.822 286 A CB 0.357 19.124 19.000 -0.387 0.000 0.903 286 A HN 0.674 nan 8.150 nan 0.000 0.473 287 Y N -1.985 118.554 120.300 0.398 0.000 2.609 287 Y HA 0.714 5.263 4.550 -0.001 0.000 0.342 287 Y C -0.038 176.167 175.900 0.508 0.000 1.058 287 Y CA -0.795 57.572 58.100 0.445 0.000 1.055 287 Y CB 1.816 40.421 38.460 0.243 0.000 1.292 287 Y HN 0.232 nan 8.280 nan 0.000 0.476 288 A N 1.614 124.720 122.820 0.477 0.000 2.547 288 A HA 0.866 5.185 4.320 -0.001 0.000 0.297 288 A C -1.834 175.750 177.584 -0.001 0.000 1.056 288 A CA -0.595 51.601 52.037 0.265 0.000 0.688 288 A CB 1.153 20.293 19.000 0.233 0.000 1.282 288 A HN 0.645 nan 8.150 nan 0.000 0.400 289 I N 1.335 121.861 120.570 -0.073 0.000 2.512 289 I HA 0.405 4.574 4.170 -0.001 0.000 0.287 289 I C -0.481 175.348 176.117 -0.480 0.000 1.069 289 I CA -0.290 60.816 61.300 -0.323 0.000 1.056 289 I CB 2.172 40.048 38.000 -0.207 0.000 1.229 289 I HN 0.794 nan 8.210 nan 0.000 0.429 290 Q N 6.149 125.575 119.800 -0.624 0.000 2.333 290 Q HA 0.538 4.877 4.340 -0.001 0.000 0.268 290 Q C -1.831 173.763 176.000 -0.677 0.000 1.007 290 Q CA -0.607 54.889 55.803 -0.512 0.000 0.810 290 Q CB 1.669 30.202 28.738 -0.341 0.000 1.264 290 Q HN 0.480 nan 8.270 nan 0.000 0.452 291 F N 1.969 121.770 119.950 -0.247 0.000 2.421 291 F HA 0.412 4.938 4.527 -0.002 0.000 0.337 291 F C 0.212 175.778 175.800 -0.391 0.000 1.105 291 F CA -0.595 57.142 58.000 -0.439 0.000 1.049 291 F CB 1.554 40.255 39.000 -0.498 0.000 1.139 291 F HN 0.495 nan 8.300 nan 0.000 0.479 292 E N 3.717 123.695 120.200 -0.371 0.000 2.265 292 E HA 0.209 4.558 4.350 -0.001 0.000 0.262 292 E C -1.766 174.652 176.600 -0.302 0.000 0.889 292 E CA -0.581 55.710 56.400 -0.182 0.000 0.789 292 E CB 1.130 30.787 29.700 -0.072 0.000 1.221 292 E HN 0.565 nan 8.360 nan 0.000 0.414 293 W N 3.388 124.692 121.300 0.007 0.000 2.469 293 W HA 0.422 5.081 4.660 -0.002 0.000 0.320 293 W C -0.041 176.476 176.519 -0.004 0.000 1.086 293 W CA -0.836 56.499 57.345 -0.016 0.000 1.211 293 W CB 1.509 30.975 29.460 0.010 0.000 1.298 293 W HN 0.412 nan 8.180 nan 0.000 0.525 294 N N 3.078 121.867 118.700 0.148 0.000 2.399 294 N HA 0.261 5.000 4.740 -0.001 0.000 0.284 294 N C -1.435 174.089 175.510 0.024 0.000 1.025 294 N CA -0.656 52.439 53.050 0.075 0.000 0.885 294 N CB 2.670 41.161 38.487 0.007 0.000 1.339 294 N HN 0.216 nan 8.380 nan 0.000 0.487 295 L N 2.849 124.073 121.223 0.001 0.000 2.275 295 L HA 0.416 4.755 4.340 -0.001 0.000 0.288 295 L C -0.089 176.728 176.870 -0.088 0.000 1.046 295 L CA 0.050 54.815 54.840 -0.125 0.000 0.805 295 L CB 0.377 42.265 42.059 -0.286 0.000 1.193 295 L HN 0.540 nan 8.230 nan 0.000 0.426 296 N N 4.548 123.190 118.700 -0.096 0.000 2.725 296 N HA 0.549 5.288 4.740 -0.001 0.000 0.248 296 N C -1.384 174.085 175.510 -0.067 0.000 1.402 296 N CA -0.212 52.797 53.050 -0.068 0.000 0.766 296 N CB 0.883 39.338 38.487 -0.054 0.000 1.223 296 N HN 0.803 nan 8.380 nan 0.000 0.515 297 A N 0.890 123.667 122.820 -0.072 0.000 2.313 297 A HA 0.647 4.966 4.320 -0.001 0.000 0.323 297 A C 0.990 178.551 177.584 -0.039 0.000 1.133 297 A CA -0.230 51.773 52.037 -0.058 0.000 0.847 297 A CB 1.022 19.978 19.000 -0.073 0.000 1.308 297 A HN 0.539 nan 8.150 nan 0.000 0.475 298 K N -0.063 120.321 120.400 -0.027 0.000 2.296 298 K HA 0.171 4.491 4.320 -0.001 0.000 0.200 298 K C 0.494 177.083 176.600 -0.018 0.000 1.048 298 K CA 1.813 58.088 56.287 -0.019 0.000 0.966 298 K CB -0.580 31.912 32.500 -0.012 0.000 0.754 298 K HN 0.935 nan 8.250 nan 0.000 0.466 299 E N -1.050 119.139 120.200 -0.020 0.000 2.413 299 E HA 0.394 4.743 4.350 -0.001 0.000 0.277 299 E C -0.859 175.728 176.600 -0.022 0.000 0.958 299 E CA -0.573 55.817 56.400 -0.018 0.000 0.779 299 E CB 1.388 31.081 29.700 -0.012 0.000 1.278 299 E HN 0.076 nan 8.360 nan 0.000 0.456 300 S N 0.977 116.667 115.700 -0.017 0.000 2.533 300 S HA 0.138 4.607 4.470 -0.001 0.000 0.282 300 S C -1.752 172.850 174.600 0.003 0.000 1.304 300 S CA -0.794 57.398 58.200 -0.015 0.000 1.063 300 S CB 0.634 63.836 63.200 0.002 0.000 0.881 300 S HN 0.458 nan 8.310 nan 0.000 0.493 301 P HA -0.003 nan 4.420 nan 0.000 0.218 301 P C 0.156 177.542 177.300 0.143 0.000 1.148 301 P CA 1.328 64.475 63.100 0.078 0.000 0.822 301 P CB 0.146 31.878 31.700 0.053 0.000 0.784 302 E N -1.900 118.374 120.200 0.125 0.000 2.359 302 E HA 0.309 4.658 4.350 -0.001 0.000 0.266 302 E C 0.315 176.948 176.600 0.055 0.000 0.920 302 E CA -0.269 56.201 56.400 0.117 0.000 0.788 302 E CB 1.645 31.445 29.700 0.167 0.000 1.279 302 E HN -0.083 nan 8.360 nan 0.000 0.438 303 S N -0.198 115.520 115.700 0.029 0.000 2.526 303 S HA 0.238 4.707 4.470 -0.001 0.000 0.220 303 S C 0.548 175.157 174.600 0.014 0.000 1.017 303 S CA -0.243 57.962 58.200 0.007 0.000 0.930 303 S CB 0.376 63.562 63.200 -0.024 0.000 0.856 303 S HN 0.308 nan 8.310 nan 0.000 0.497 304 N N 0.603 119.321 118.700 0.029 0.000 2.697 304 N HA 0.412 5.152 4.740 -0.001 0.000 0.272 304 N C -1.359 174.172 175.510 0.036 0.000 1.381 304 N CA -0.780 52.286 53.050 0.026 0.000 0.797 304 N CB 1.720 40.220 38.487 0.023 0.000 1.523 304 N HN 0.213 nan 8.380 nan 0.000 0.518 305 I N 1.166 121.749 120.570 0.022 0.000 2.826 305 I HA 0.176 4.345 4.170 -0.001 0.000 0.295 305 I C -0.304 175.834 176.117 0.035 0.000 1.213 305 I CA 0.519 61.828 61.300 0.014 0.000 1.436 305 I CB 0.029 38.029 38.000 0.001 0.000 1.348 305 I HN 0.581 nan 8.210 nan 0.000 0.570 306 A N 4.728 127.571 122.820 0.039 0.000 2.589 306 A HA 0.479 4.798 4.320 -0.001 0.000 0.296 306 A C -0.319 177.298 177.584 0.055 0.000 1.062 306 A CA -0.597 51.484 52.037 0.074 0.000 0.686 306 A CB 1.102 20.194 19.000 0.153 0.000 1.282 306 A HN 0.619 nan 8.150 nan 0.000 0.404 307 T N 2.227 116.814 114.554 0.056 0.000 2.792 307 T HA 0.222 4.571 4.350 -0.001 0.000 0.286 307 T C 0.393 175.137 174.700 0.074 0.000 0.970 307 T CA 0.579 62.695 62.100 0.027 0.000 1.187 307 T CB -0.545 68.336 68.868 0.022 0.000 0.915 307 T HN 0.578 nan 8.240 nan 0.000 0.529 308 L N 5.663 126.846 121.223 -0.066 0.000 2.418 308 L HA 0.399 4.738 4.340 -0.001 0.000 0.274 308 L C 0.521 177.360 176.870 -0.052 0.000 1.135 308 L CA 0.007 54.748 54.840 -0.165 0.000 0.870 308 L CB 0.322 42.061 42.059 -0.533 0.000 1.154 308 L HN 0.777 nan 8.230 nan 0.000 0.462 309 T N 0.370 115.014 114.554 0.149 0.000 2.912 309 T HA 0.577 4.926 4.350 -0.001 0.000 0.299 309 T C -0.295 174.485 174.700 0.132 0.000 1.052 309 T CA -0.391 61.755 62.100 0.076 0.000 0.996 309 T CB 1.691 70.609 68.868 0.085 0.000 1.070 309 T HN 0.638 nan 8.240 nan 0.000 0.465 310 T N 0.024 114.555 114.554 -0.039 0.000 2.779 310 T HA 0.631 4.980 4.350 -0.001 0.000 0.280 310 T C 0.432 175.156 174.700 0.041 0.000 0.987 310 T CA -0.570 61.520 62.100 -0.018 0.000 0.966 310 T CB 0.871 69.554 68.868 -0.308 0.000 0.933 310 T HN 1.094 nan 8.240 nan 0.000 0.442 311 S N 3.688 119.456 115.700 0.113 0.000 2.568 311 S HA 0.324 4.793 4.470 -0.001 0.000 0.282 311 S C -2.516 172.099 174.600 0.026 0.000 1.338 311 S CA -0.974 57.282 58.200 0.093 0.000 1.045 311 S CB -0.514 62.781 63.200 0.158 0.000 0.873 311 S HN 0.614 nan 8.310 nan 0.000 0.516 312 P HA 0.189 nan 4.420 nan 0.000 0.265 312 P C -0.964 176.038 177.300 -0.496 0.000 1.193 312 P CA 0.003 62.879 63.100 -0.374 0.000 0.765 312 P CB 0.069 31.476 31.700 -0.489 0.000 0.823 313 F N 4.510 124.153 119.950 -0.510 0.000 2.458 313 F HA 0.558 5.084 4.527 -0.002 0.000 0.336 313 F C -1.061 174.587 175.800 -0.254 0.000 1.114 313 F CA -1.170 56.570 58.000 -0.433 0.000 0.987 313 F CB 0.650 39.613 39.000 -0.061 0.000 1.130 313 F HN 0.147 nan 8.300 nan 0.000 0.458 314 F N 7.058 126.655 119.950 -0.587 0.000 2.443 314 F HA 0.640 5.166 4.527 -0.001 0.000 0.335 314 F C -0.662 174.826 175.800 -0.521 0.000 1.104 314 F CA -0.997 56.757 58.000 -0.409 0.000 1.013 314 F CB 1.265 40.125 39.000 -0.232 0.000 1.136 314 F HN 0.410 nan 8.300 nan 0.000 0.470 315 F N -0.968 118.890 119.950 -0.153 0.000 2.686 315 F HA 0.841 5.367 4.527 -0.001 0.000 0.311 315 F C -1.135 174.659 175.800 -0.009 0.000 1.128 315 F CA -1.200 56.741 58.000 -0.099 0.000 0.946 315 F CB 1.412 40.423 39.000 0.018 0.000 1.336 315 F HN 0.273 nan 8.300 nan 0.000 0.457 316 S N 0.392 116.185 115.700 0.156 0.000 2.599 316 S HA 0.821 5.290 4.470 -0.001 0.000 0.287 316 S C -1.837 172.890 174.600 0.213 0.000 1.105 316 S CA -0.730 57.480 58.200 0.018 0.000 0.899 316 S CB 2.051 65.243 63.200 -0.013 0.000 1.100 316 S HN 0.896 nan 8.310 nan 0.000 0.482 317 Y N -1.374 119.019 120.300 0.155 0.000 2.609 317 Y HA 0.699 5.248 4.550 -0.001 0.000 0.336 317 Y C -1.299 174.725 175.900 0.207 0.000 1.129 317 Y CA -1.506 56.705 58.100 0.184 0.000 1.040 317 Y CB 0.129 38.615 38.460 0.043 0.000 1.310 317 Y HN 0.500 nan 8.280 nan 0.000 0.460 318 I N 4.479 125.411 120.570 0.602 0.000 2.517 318 I HA 0.260 4.429 4.170 -0.001 0.000 0.285 318 I C 0.498 176.872 176.117 0.428 0.000 1.106 318 I CA -0.158 61.350 61.300 0.347 0.000 1.402 318 I CB 0.409 38.497 38.000 0.146 0.000 1.399 318 I HN 0.715 nan 8.210 nan 0.000 0.535 319 R N 4.364 125.003 120.500 0.231 0.000 2.549 319 R HA 0.509 4.848 4.340 -0.001 0.000 0.267 319 R C -0.338 176.020 176.300 0.096 0.000 1.045 319 R CA -0.870 55.354 56.100 0.205 0.000 1.115 319 R CB 0.923 31.254 30.300 0.051 0.000 1.121 319 R HN 0.400 nan 8.270 nan 0.000 0.543 320 E N 1.056 121.288 120.200 0.053 0.000 2.390 320 E HA 0.056 4.405 4.350 -0.001 0.000 0.261 320 E C -0.632 175.968 176.600 0.001 0.000 1.076 320 E CA 0.142 56.563 56.400 0.034 0.000 0.905 320 E CB 0.407 30.101 29.700 -0.011 0.000 0.984 320 E HN 0.582 nan 8.360 nan 0.000 0.427 321 D N 0.000 120.415 120.400 0.025 0.000 6.856 321 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 321 D CA 0.000 54.004 54.000 0.007 0.000 0.868 321 D CB 0.000 40.809 40.800 0.015 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683