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_E DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGIKP PPNCQIVENT DTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKSA TIQLRLYFDS SGNLLTDESN LKIPLKNKSS XXXXXXXXSS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLVPL NISIMLNSRT DATA SEQUENCE ISSNVAYAIQ FEWNLNAKES PESNIATLTT SPFFFSYIRE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.158 176.117 0.068 0.000 1.063 131 I CA 0.000 61.320 61.300 0.034 0.000 1.566 131 I CB 0.000 38.011 38.000 0.019 0.000 1.214 132 N N 0.127 118.872 118.700 0.074 0.000 2.145 132 N HA 0.298 5.038 4.740 0.000 0.000 0.219 132 N C 0.131 175.803 175.510 0.269 0.000 1.266 132 N CA 0.969 54.073 53.050 0.090 0.000 0.902 132 N CB 1.567 40.036 38.487 -0.030 0.000 1.078 132 N HN 0.591 nan 8.380 nan 0.000 0.513 133 T N 1.129 115.750 114.554 0.110 0.000 2.809 133 T HA 0.480 4.830 4.350 0.000 0.000 0.284 133 T C -1.052 173.364 174.700 -0.474 0.000 0.992 133 T CA -0.406 61.593 62.100 -0.169 0.000 0.957 133 T CB 1.991 70.571 68.868 -0.479 0.000 0.942 133 T HN -0.111 nan 8.240 nan 0.000 0.439 134 L N 5.969 126.806 121.223 -0.644 0.000 2.333 134 L HA 0.896 5.236 4.340 0.000 0.000 0.280 134 L C -1.541 175.281 176.870 -0.080 0.000 1.004 134 L CA -0.175 54.291 54.840 -0.623 0.000 0.820 134 L CB 0.851 42.211 42.059 -1.167 0.000 1.247 134 L HN 0.806 nan 8.230 nan 0.000 0.416 135 W N 2.423 123.649 121.300 -0.123 0.000 2.923 135 W HA 0.465 5.126 4.660 0.000 0.000 0.373 135 W C -0.050 176.473 176.519 0.006 0.000 1.205 135 W CA -0.495 56.834 57.345 -0.026 0.000 1.180 135 W CB 0.178 29.621 29.460 -0.028 0.000 1.477 135 W HN 0.484 nan 8.180 nan 0.000 0.581 136 T N -0.442 114.149 114.554 0.062 0.000 3.129 136 T HA 0.453 4.803 4.350 0.000 0.000 0.251 136 T C 0.963 175.425 174.700 -0.397 0.000 1.117 136 T CA 0.771 62.811 62.100 -0.100 0.000 1.034 136 T CB -0.823 68.012 68.868 -0.055 0.000 0.968 136 T HN 1.984 nan 8.240 nan 0.000 0.526 137 G N 1.331 109.465 108.800 -1.111 0.000 2.787 137 G HA2 -0.121 3.839 3.960 0.000 0.000 0.685 137 G HA3 -0.121 3.839 3.960 0.000 0.000 0.685 137 G C -0.571 173.732 174.900 -0.996 0.000 1.437 137 G CA -0.660 43.631 45.100 -1.349 0.000 0.872 137 G HN 0.596 nan 8.290 nan 0.000 0.566 138 I N 0.782 120.838 120.570 -0.858 0.000 2.441 138 I HA 0.331 4.502 4.170 0.000 0.000 0.287 138 I C 0.984 176.941 176.117 -0.267 0.000 1.049 138 I CA -0.086 60.929 61.300 -0.476 0.000 1.381 138 I CB 1.322 39.126 38.000 -0.326 0.000 1.409 138 I HN 0.779 nan 8.210 nan 0.000 0.523 139 K N 4.044 124.339 120.400 -0.176 0.000 3.419 139 K HA -0.127 4.193 4.320 0.000 0.000 0.272 139 K C -2.289 174.244 176.600 -0.111 0.000 0.973 139 K CA 0.010 56.231 56.287 -0.109 0.000 0.749 139 K CB -1.140 31.311 32.500 -0.082 0.000 1.403 139 K HN 0.428 nan 8.250 nan 0.000 0.456 140 P HA 0.220 nan 4.420 nan 0.000 0.274 140 P C -2.312 174.946 177.300 -0.071 0.000 1.246 140 P CA -1.097 61.940 63.100 -0.105 0.000 0.795 140 P CB 0.353 31.989 31.700 -0.107 0.000 1.006 141 P HA 0.240 nan 4.420 nan 0.000 0.274 141 P C -2.555 174.719 177.300 -0.042 0.000 1.260 141 P CA -1.749 61.325 63.100 -0.044 0.000 0.793 141 P CB -1.443 30.235 31.700 -0.035 0.000 1.048 142 P HA -0.003 nan 4.420 nan 0.000 0.260 142 P C 0.235 177.518 177.300 -0.028 0.000 1.185 142 P CA 0.732 63.810 63.100 -0.037 0.000 0.763 142 P CB -0.290 31.390 31.700 -0.034 0.000 0.776 143 N N 1.383 120.067 118.700 -0.026 0.000 2.082 143 N HA 0.069 4.809 4.740 0.000 0.000 0.228 143 N C -0.634 174.873 175.510 -0.005 0.000 1.341 143 N CA -0.219 52.822 53.050 -0.015 0.000 0.873 143 N CB -0.416 38.061 38.487 -0.016 0.000 1.137 143 N HN 0.384 nan 8.380 nan 0.000 0.505 144 C N -0.941 118.353 119.300 -0.010 0.000 3.090 144 C HA 0.712 5.172 4.460 0.000 0.000 0.305 144 C C -1.286 173.701 174.990 -0.006 0.000 1.292 144 C CA -0.852 58.167 59.018 0.001 0.000 1.482 144 C CB 1.417 29.164 27.740 0.010 0.000 1.897 144 C HN 0.234 nan 8.230 nan 0.000 0.469 145 Q N 1.379 121.182 119.800 0.005 0.000 2.368 145 Q HA 0.506 4.846 4.340 0.000 0.000 0.263 145 Q C 0.245 176.249 176.000 0.007 0.000 1.009 145 Q CA -0.332 55.471 55.803 0.000 0.000 0.818 145 Q CB 2.046 30.787 28.738 0.006 0.000 1.239 145 Q HN 0.773 nan 8.270 nan 0.000 0.464 146 I N 0.971 121.536 120.570 -0.008 0.000 2.731 146 I HA 0.001 4.171 4.170 0.000 0.000 0.260 146 I C 0.389 176.506 176.117 -0.001 0.000 1.138 146 I CA 0.330 61.628 61.300 -0.003 0.000 1.461 146 I CB 0.754 38.730 38.000 -0.039 0.000 1.128 146 I HN 0.303 nan 8.210 nan 0.000 0.438 147 V N 1.985 121.891 119.914 -0.012 0.000 2.614 147 V HA -0.015 4.105 4.120 0.000 0.000 0.291 147 V C 1.338 177.434 176.094 0.003 0.000 1.049 147 V CA 0.036 62.331 62.300 -0.008 0.000 1.038 147 V CB 1.320 33.132 31.823 -0.018 0.000 0.980 147 V HN 0.248 nan 8.190 nan 0.000 0.481 148 E N 4.381 124.586 120.200 0.008 0.000 2.021 148 E HA -0.211 4.139 4.350 0.000 0.000 0.200 148 E C 1.312 177.919 176.600 0.011 0.000 1.015 148 E CA 2.069 58.477 56.400 0.014 0.000 0.824 148 E CB -0.129 29.580 29.700 0.016 0.000 0.762 148 E HN 0.707 nan 8.360 nan 0.000 0.454 149 N N 0.268 118.971 118.700 0.006 0.000 2.295 149 N HA 0.010 4.751 4.740 0.000 0.000 0.221 149 N C -0.507 175.003 175.510 0.000 0.000 1.129 149 N CA 0.238 53.291 53.050 0.004 0.000 0.836 149 N CB 0.179 38.667 38.487 0.003 0.000 1.040 149 N HN 0.142 nan 8.380 nan 0.000 0.494 150 T N -0.256 114.297 114.554 -0.002 0.000 2.903 150 T HA -0.014 4.336 4.350 0.000 0.000 0.314 150 T C 0.882 175.579 174.700 -0.005 0.000 1.078 150 T CA 0.247 62.343 62.100 -0.006 0.000 1.114 150 T CB 0.833 69.694 68.868 -0.011 0.000 0.987 150 T HN 0.026 nan 8.240 nan 0.000 0.548 151 D N 1.063 121.459 120.400 -0.006 0.000 2.240 151 D HA 0.144 4.784 4.640 0.000 0.000 0.206 151 D C 0.470 176.766 176.300 -0.007 0.000 0.963 151 D CA 0.882 54.879 54.000 -0.005 0.000 0.863 151 D CB 0.328 41.124 40.800 -0.006 0.000 0.973 151 D HN 0.580 nan 8.370 nan 0.000 0.501 152 T N 0.383 114.931 114.554 -0.010 0.000 2.885 152 T HA 0.344 4.694 4.350 0.000 0.000 0.285 152 T C -0.263 174.428 174.700 -0.015 0.000 1.019 152 T CA -0.987 61.106 62.100 -0.012 0.000 1.010 152 T CB 1.340 70.199 68.868 -0.015 0.000 1.022 152 T HN -0.147 nan 8.240 nan 0.000 0.466 153 N N 3.232 121.923 118.700 -0.015 0.000 2.359 153 N HA 0.070 4.810 4.740 0.000 0.000 0.261 153 N C 0.299 175.792 175.510 -0.029 0.000 1.267 153 N CA 0.055 53.093 53.050 -0.019 0.000 0.864 153 N CB 0.415 38.892 38.487 -0.018 0.000 1.063 153 N HN 0.761 nan 8.380 nan 0.000 0.474 154 D N -0.773 119.606 120.400 -0.036 0.000 2.513 154 D HA 0.241 4.881 4.640 0.000 0.000 0.222 154 D C 0.320 176.578 176.300 -0.069 0.000 1.210 154 D CA -0.510 53.461 54.000 -0.050 0.000 0.825 154 D CB 0.040 40.811 40.800 -0.049 0.000 1.037 154 D HN 0.425 nan 8.370 nan 0.000 0.506 155 G N -0.287 108.474 108.800 -0.065 0.000 2.733 155 G HA2 0.513 4.473 3.960 0.000 0.000 0.297 155 G HA3 0.513 4.473 3.960 0.000 0.000 0.297 155 G C -1.389 173.468 174.900 -0.072 0.000 1.422 155 G CA -1.099 43.949 45.100 -0.086 0.000 0.942 155 G HN -0.026 nan 8.290 nan 0.000 0.510 156 K N 1.063 121.414 120.400 -0.083 0.000 2.334 156 K HA 0.396 4.716 4.320 0.000 0.000 0.265 156 K C -0.839 175.716 176.600 -0.075 0.000 1.039 156 K CA -0.638 55.608 56.287 -0.068 0.000 0.920 156 K CB 2.142 34.604 32.500 -0.063 0.000 1.160 156 K HN 0.285 nan 8.250 nan 0.000 0.451 157 L N 2.731 123.922 121.223 -0.053 0.000 2.265 157 L HA 0.267 4.607 4.340 0.000 0.000 0.288 157 L C -0.669 176.195 176.870 -0.012 0.000 1.058 157 L CA 0.365 55.180 54.840 -0.040 0.000 0.809 157 L CB 1.360 43.412 42.059 -0.011 0.000 1.179 157 L HN 0.476 nan 8.230 nan 0.000 0.429 158 T N 6.787 121.351 114.554 0.017 0.000 2.743 158 T HA 0.556 4.906 4.350 0.000 0.000 0.292 158 T C -0.860 173.940 174.700 0.167 0.000 0.972 158 T CA -0.127 62.018 62.100 0.075 0.000 0.967 158 T CB 0.632 69.577 68.868 0.129 0.000 0.926 158 T HN 0.463 nan 8.240 nan 0.000 0.459 159 L N 5.386 126.716 121.223 0.177 0.000 2.409 159 L HA 0.734 5.074 4.340 0.000 0.000 0.272 159 L C -1.365 175.700 176.870 0.325 0.000 0.980 159 L CA -0.617 54.385 54.840 0.270 0.000 0.826 159 L CB 1.792 43.992 42.059 0.235 0.000 1.268 159 L HN 0.413 nan 8.230 nan 0.000 0.407 160 V N 6.151 126.288 119.914 0.372 0.000 2.531 160 V HA 0.537 4.657 4.120 0.000 0.000 0.301 160 V C -0.416 175.804 176.094 0.210 0.000 1.034 160 V CA -0.543 61.947 62.300 0.316 0.000 0.865 160 V CB 1.661 33.633 31.823 0.249 0.000 0.995 160 V HN 0.604 nan 8.190 nan 0.000 0.424 161 L N 5.179 126.491 121.223 0.148 0.000 2.325 161 L HA 0.721 5.062 4.340 0.000 0.000 0.281 161 L C -0.826 176.117 176.870 0.122 0.000 1.004 161 L CA -0.746 54.162 54.840 0.113 0.000 0.823 161 L CB 2.061 44.228 42.059 0.181 0.000 1.236 161 L HN 0.366 nan 8.230 nan 0.000 0.415 162 V N 3.087 123.039 119.914 0.063 0.000 2.444 162 V HA 0.282 4.403 4.120 0.000 0.000 0.294 162 V C 0.082 176.169 176.094 -0.011 0.000 1.022 162 V CA -1.002 61.334 62.300 0.060 0.000 0.850 162 V CB 1.940 33.739 31.823 -0.040 0.000 0.992 162 V HN 0.628 nan 8.190 nan 0.000 0.426 163 K N 3.567 123.940 120.400 -0.045 0.000 2.436 163 K HA 0.147 4.467 4.320 0.000 0.000 0.282 163 K C -0.211 176.298 176.600 -0.151 0.000 1.044 163 K CA 0.153 56.309 56.287 -0.217 0.000 1.028 163 K CB 0.168 32.432 32.500 -0.392 0.000 0.919 163 K HN 0.558 nan 8.250 nan 0.000 0.474 164 N N 2.543 121.155 118.700 -0.146 0.000 2.690 164 N HA 0.186 4.927 4.740 0.000 0.000 0.255 164 N C 0.110 175.560 175.510 -0.101 0.000 1.195 164 N CA 0.674 53.655 53.050 -0.115 0.000 0.790 164 N CB 0.904 39.325 38.487 -0.110 0.000 1.216 164 N HN 0.760 nan 8.380 nan 0.000 0.528 165 G N 2.509 111.252 108.800 -0.094 0.000 2.651 165 G HA2 -0.350 3.611 3.960 0.000 0.000 0.315 165 G HA3 -0.350 3.611 3.960 0.000 0.000 0.315 165 G C 0.956 175.807 174.900 -0.082 0.000 1.258 165 G CA 0.363 45.416 45.100 -0.079 0.000 1.002 165 G HN 0.795 nan 8.290 nan 0.000 0.551 166 G N -0.713 108.051 108.800 -0.060 0.000 2.848 166 G HA2 0.418 4.378 3.960 0.000 0.000 0.208 166 G HA3 0.418 4.378 3.960 0.000 0.000 0.208 166 G C 0.222 175.099 174.900 -0.038 0.000 1.152 166 G CA 1.155 46.228 45.100 -0.045 0.000 0.789 166 G HN 0.566 nan 8.290 nan 0.000 0.531 167 L N -0.252 120.931 121.223 -0.067 0.000 2.323 167 L HA 0.623 4.963 4.340 0.000 0.000 0.265 167 L C -0.436 176.333 176.870 -0.167 0.000 1.012 167 L CA -1.219 53.571 54.840 -0.083 0.000 0.820 167 L CB 2.428 44.442 42.059 -0.075 0.000 1.334 167 L HN -0.177 nan 8.230 nan 0.000 0.427 168 V N 2.414 122.146 119.914 -0.303 0.000 2.435 168 V HA 0.478 4.598 4.120 0.000 0.000 0.290 168 V C -0.425 175.422 176.094 -0.413 0.000 1.030 168 V CA -0.835 61.228 62.300 -0.395 0.000 0.881 168 V CB 1.735 33.191 31.823 -0.612 0.000 0.983 168 V HN 0.688 nan 8.190 nan 0.000 0.445 169 N N 3.050 121.576 118.700 -0.291 0.000 2.426 169 N HA 0.616 5.356 4.740 0.000 0.000 0.275 169 N C 0.076 175.353 175.510 -0.389 0.000 1.019 169 N CA 0.022 52.889 53.050 -0.306 0.000 0.941 169 N CB 1.907 40.278 38.487 -0.193 0.000 1.123 169 N HN 0.872 nan 8.380 nan 0.000 0.486 170 G N 0.542 108.906 108.800 -0.726 0.000 2.453 170 G HA2 0.534 4.494 3.960 0.000 0.000 0.323 170 G HA3 0.534 4.494 3.960 0.000 0.000 0.323 170 G C -1.890 172.676 174.900 -0.557 0.000 1.198 170 G CA -0.283 44.161 45.100 -1.094 0.000 0.959 170 G HN 0.430 nan 8.290 nan 0.000 0.482 171 Y N 1.124 121.330 120.300 -0.155 0.000 2.362 171 Y HA 0.601 5.151 4.550 0.000 0.000 0.326 171 Y C -1.575 174.514 175.900 0.315 0.000 1.083 171 Y CA -1.092 57.120 58.100 0.187 0.000 1.073 171 Y CB 2.031 40.604 38.460 0.188 0.000 1.211 171 Y HN 0.638 nan 8.280 nan 0.000 0.433 172 V N 6.370 126.406 119.914 0.203 0.000 2.733 172 V HA 0.890 5.010 4.120 0.000 0.000 0.306 172 V C -1.524 174.608 176.094 0.062 0.000 1.084 172 V CA 0.311 62.729 62.300 0.197 0.000 0.905 172 V CB 1.984 33.901 31.823 0.157 0.000 1.010 172 V HN 1.045 nan 8.190 nan 0.000 0.424 173 S N 6.232 121.976 115.700 0.074 0.000 2.570 173 S HA 0.869 5.339 4.470 0.000 0.000 0.270 173 S C -1.668 172.891 174.600 -0.067 0.000 1.149 173 S CA -0.780 57.432 58.200 0.020 0.000 0.837 173 S CB 1.908 65.110 63.200 0.003 0.000 1.124 173 S HN 1.305 nan 8.310 nan 0.000 0.465 174 L N 1.467 122.562 121.223 -0.214 0.000 2.431 174 L HA 0.855 5.195 4.340 0.000 0.000 0.266 174 L C -1.708 175.017 176.870 -0.242 0.000 0.978 174 L CA -0.444 54.205 54.840 -0.319 0.000 0.822 174 L CB 2.075 43.708 42.059 -0.710 0.000 1.310 174 L HN 0.750 nan 8.230 nan 0.000 0.409 175 V N 3.715 123.523 119.914 -0.178 0.000 2.540 175 V HA 0.750 4.870 4.120 0.000 0.000 0.302 175 V C 0.531 176.534 176.094 -0.151 0.000 1.035 175 V CA -0.417 61.801 62.300 -0.136 0.000 0.873 175 V CB 1.597 33.373 31.823 -0.078 0.000 0.992 175 V HN 0.913 nan 8.190 nan 0.000 0.428 176 G N 2.428 111.130 108.800 -0.164 0.000 2.415 176 G HA2 0.473 4.433 3.960 0.000 0.000 0.269 176 G HA3 0.473 4.433 3.960 0.000 0.000 0.269 176 G C 0.418 175.250 174.900 -0.113 0.000 1.209 176 G CA -0.132 44.868 45.100 -0.167 0.000 0.835 176 G HN 0.512 nan 8.290 nan 0.000 0.534 177 V N 1.578 121.433 119.914 -0.099 0.000 2.840 177 V HA 0.081 4.201 4.120 0.000 0.000 0.234 177 V C 1.809 177.865 176.094 -0.064 0.000 1.159 177 V CA 1.250 63.507 62.300 -0.071 0.000 1.194 177 V CB -0.119 31.669 31.823 -0.060 0.000 0.971 177 V HN 0.839 nan 8.190 nan 0.000 0.494 178 S N 0.433 116.093 115.700 -0.067 0.000 2.600 178 S HA 0.045 4.515 4.470 0.000 0.000 0.265 178 S C 0.735 175.298 174.600 -0.062 0.000 1.325 178 S CA -0.102 58.064 58.200 -0.056 0.000 1.002 178 S CB 0.809 63.978 63.200 -0.051 0.000 0.921 178 S HN 0.349 nan 8.310 nan 0.000 0.554 179 D N 1.457 121.828 120.400 -0.048 0.000 2.178 179 D HA -0.030 4.610 4.640 0.000 0.000 0.201 179 D C 1.927 178.194 176.300 -0.056 0.000 0.980 179 D CA 1.682 55.654 54.000 -0.046 0.000 0.842 179 D CB -0.728 40.053 40.800 -0.032 0.000 0.948 179 D HN 0.735 nan 8.370 nan 0.000 0.472 180 T N -0.024 114.497 114.554 -0.055 0.000 2.737 180 T HA -0.083 4.268 4.350 0.000 0.000 0.265 180 T C 2.252 176.899 174.700 -0.088 0.000 1.038 180 T CA 0.704 62.769 62.100 -0.058 0.000 1.144 180 T CB -0.388 68.453 68.868 -0.046 0.000 0.866 180 T HN -0.022 nan 8.240 nan 0.000 0.434 181 V N 2.660 122.509 119.914 -0.109 0.000 2.343 181 V HA -0.134 3.986 4.120 0.000 0.000 0.247 181 V C 1.934 177.890 176.094 -0.230 0.000 1.051 181 V CA 1.428 63.627 62.300 -0.169 0.000 1.036 181 V CB -0.552 31.170 31.823 -0.167 0.000 0.654 181 V HN 0.469 nan 8.190 nan 0.000 0.451 182 N N -0.159 118.438 118.700 -0.173 0.000 2.434 182 N HA -0.010 4.730 4.740 0.000 0.000 0.196 182 N C 1.337 176.771 175.510 -0.126 0.000 1.183 182 N CA 0.446 53.394 53.050 -0.170 0.000 0.849 182 N CB 0.317 38.743 38.487 -0.103 0.000 0.992 182 N HN 0.622 nan 8.380 nan 0.000 0.460 183 Q N -0.849 118.881 119.800 -0.117 0.000 2.164 183 Q HA 0.311 4.651 4.340 0.000 0.000 0.226 183 Q C 1.498 177.465 176.000 -0.055 0.000 0.813 183 Q CA -0.179 55.587 55.803 -0.063 0.000 0.978 183 Q CB 0.529 29.244 28.738 -0.038 0.000 1.149 183 Q HN 0.283 nan 8.270 nan 0.000 0.489 184 M N -0.215 119.312 119.600 -0.123 0.000 2.159 184 M HA -0.106 4.374 4.480 0.000 0.000 0.263 184 M C 0.590 176.961 176.300 0.119 0.000 1.063 184 M CA 1.415 56.676 55.300 -0.064 0.000 1.110 184 M CB -0.005 32.492 32.600 -0.172 0.000 1.374 184 M HN 0.150 nan 8.290 nan 0.000 0.411 185 F N -0.041 119.818 119.950 -0.151 0.000 2.725 185 F HA 0.050 4.578 4.527 0.000 0.000 0.303 185 F C 2.113 177.855 175.800 -0.096 0.000 1.167 185 F CA 0.470 58.363 58.000 -0.179 0.000 1.403 185 F CB -1.640 37.137 39.000 -0.371 0.000 1.077 185 F HN 0.051 nan 8.300 nan 0.000 0.537 186 T N -0.380 114.239 114.554 0.109 0.000 3.113 186 T HA 0.025 4.375 4.350 0.000 0.000 0.256 186 T C 0.980 175.706 174.700 0.044 0.000 1.131 186 T CA 0.598 62.735 62.100 0.062 0.000 1.074 186 T CB 0.064 68.952 68.868 0.035 0.000 0.944 186 T HN 0.242 nan 8.240 nan 0.000 0.516 187 Q N 0.314 120.144 119.800 0.051 0.000 2.378 187 Q HA 0.355 4.695 4.340 0.000 0.000 0.276 187 Q C 0.741 176.745 176.000 0.006 0.000 1.083 187 Q CA -0.708 55.111 55.803 0.026 0.000 0.856 187 Q CB 1.440 30.194 28.738 0.027 0.000 1.383 187 Q HN 0.248 nan 8.270 nan 0.000 0.458 188 K N -1.090 119.305 120.400 -0.009 0.000 2.365 188 K HA 0.071 4.391 4.320 0.000 0.000 0.197 188 K C 0.586 177.159 176.600 -0.045 0.000 1.042 188 K CA 0.430 56.697 56.287 -0.033 0.000 0.987 188 K CB 0.312 32.797 32.500 -0.024 0.000 0.779 188 K HN 0.406 nan 8.250 nan 0.000 0.484 189 S N 0.007 115.695 115.700 -0.020 0.000 2.570 189 S HA 0.818 5.289 4.470 0.000 0.000 0.286 189 S C -0.848 173.765 174.600 0.023 0.000 1.099 189 S CA -0.528 57.663 58.200 -0.015 0.000 0.913 189 S CB 2.337 65.530 63.200 -0.010 0.000 1.085 189 S HN 0.360 nan 8.310 nan 0.000 0.480 190 A N 0.794 123.639 122.820 0.043 0.000 2.597 190 A HA 0.821 5.142 4.320 0.000 0.000 0.292 190 A C -0.687 176.963 177.584 0.109 0.000 1.057 190 A CA -0.535 51.562 52.037 0.099 0.000 0.674 190 A CB 1.321 20.448 19.000 0.211 0.000 1.278 190 A HN 1.292 nan 8.150 nan 0.000 0.416 191 T N 0.962 115.579 114.554 0.105 0.000 3.071 191 T HA 0.641 4.991 4.350 0.000 0.000 0.311 191 T C -1.545 173.228 174.700 0.121 0.000 1.042 191 T CA -0.208 61.960 62.100 0.113 0.000 1.028 191 T CB 0.303 69.216 68.868 0.075 0.000 1.068 191 T HN 0.600 nan 8.240 nan 0.000 0.451 192 I N 4.239 124.922 120.570 0.188 0.000 2.436 192 I HA 0.476 4.646 4.170 0.000 0.000 0.289 192 I C -0.317 175.971 176.117 0.285 0.000 1.010 192 I CA -0.687 60.733 61.300 0.200 0.000 1.098 192 I CB 2.104 40.207 38.000 0.173 0.000 1.266 192 I HN 0.496 nan 8.210 nan 0.000 0.434 193 Q N 7.180 127.099 119.800 0.199 0.000 2.310 193 Q HA 0.596 4.936 4.340 0.000 0.000 0.270 193 Q C -1.885 174.218 176.000 0.171 0.000 1.025 193 Q CA -0.667 55.239 55.803 0.172 0.000 0.772 193 Q CB 2.083 30.878 28.738 0.096 0.000 1.253 193 Q HN 0.616 nan 8.270 nan 0.000 0.450 194 L N 4.160 125.516 121.223 0.223 0.000 2.325 194 L HA 0.616 4.956 4.340 0.000 0.000 0.281 194 L C -0.437 176.491 176.870 0.098 0.000 1.004 194 L CA -0.679 54.279 54.840 0.197 0.000 0.823 194 L CB 1.628 43.877 42.059 0.317 0.000 1.236 194 L HN 0.477 nan 8.230 nan 0.000 0.415 195 R N 5.029 125.520 120.500 -0.014 0.000 2.310 195 R HA 0.605 4.945 4.340 0.000 0.000 0.324 195 R C -1.164 174.916 176.300 -0.367 0.000 0.955 195 R CA -0.662 55.297 56.100 -0.234 0.000 0.830 195 R CB 1.610 31.775 30.300 -0.225 0.000 1.154 195 R HN 0.507 nan 8.270 nan 0.000 0.458 196 L N 4.083 125.059 121.223 -0.412 0.000 2.296 196 L HA 0.504 4.844 4.340 0.000 0.000 0.286 196 L C -0.837 175.644 176.870 -0.647 0.000 1.023 196 L CA -0.936 53.651 54.840 -0.420 0.000 0.812 196 L CB 0.609 42.589 42.059 -0.132 0.000 1.223 196 L HN 0.473 nan 8.230 nan 0.000 0.421 197 Y N 2.335 122.420 120.300 -0.359 0.000 2.409 197 Y HA 0.603 5.153 4.550 0.000 0.000 0.343 197 Y C -0.412 175.248 175.900 -0.399 0.000 0.973 197 Y CA -0.642 57.341 58.100 -0.195 0.000 1.064 197 Y CB 1.933 40.355 38.460 -0.063 0.000 1.207 197 Y HN 0.281 nan 8.280 nan 0.000 0.452 198 F N 1.492 121.634 119.950 0.321 0.000 2.551 198 F HA 0.364 4.891 4.527 0.000 0.000 0.316 198 F C 0.060 176.024 175.800 0.274 0.000 1.089 198 F CA -1.284 56.884 58.000 0.279 0.000 0.915 198 F CB 1.393 40.573 39.000 0.300 0.000 1.186 198 F HN 0.518 nan 8.300 nan 0.000 0.456 199 D N -0.391 120.237 120.400 0.379 0.000 2.398 199 D HA 0.091 4.731 4.640 0.000 0.000 0.264 199 D C 1.168 177.665 176.300 0.328 0.000 1.263 199 D CA -0.097 54.057 54.000 0.257 0.000 1.037 199 D CB 0.050 40.952 40.800 0.169 0.000 1.101 199 D HN 0.416 nan 8.370 nan 0.000 0.551 200 S N -1.776 114.055 115.700 0.217 0.000 2.515 200 S HA -0.057 4.413 4.470 0.000 0.000 0.231 200 S C 1.468 176.245 174.600 0.296 0.000 0.987 200 S CA 0.336 58.682 58.200 0.244 0.000 0.936 200 S CB -0.441 62.831 63.200 0.119 0.000 0.766 200 S HN 0.341 nan 8.310 nan 0.000 0.528 201 S N 0.484 116.328 115.700 0.240 0.000 2.575 201 S HA 0.454 4.924 4.470 0.000 0.000 0.215 201 S C 1.347 176.064 174.600 0.197 0.000 0.966 201 S CA 0.306 58.621 58.200 0.191 0.000 0.911 201 S CB 0.046 63.333 63.200 0.145 0.000 0.780 201 S HN 1.013 nan 8.310 nan 0.000 0.514 202 G N 2.365 111.328 108.800 0.271 0.000 2.143 202 G HA2 -0.211 3.750 3.960 0.000 0.000 0.248 202 G HA3 -0.211 3.750 3.960 0.000 0.000 0.248 202 G C -0.310 174.782 174.900 0.320 0.000 0.991 202 G CA -0.407 44.807 45.100 0.191 0.000 0.689 202 G HN 0.443 nan 8.290 nan 0.000 0.522 203 N N -0.076 118.838 118.700 0.356 0.000 2.479 203 N HA 0.467 5.207 4.740 0.000 0.000 0.285 203 N C 0.264 175.988 175.510 0.357 0.000 1.075 203 N CA -0.624 52.626 53.050 0.332 0.000 0.967 203 N CB 1.767 40.373 38.487 0.198 0.000 1.137 203 N HN 0.272 nan 8.380 nan 0.000 0.472 204 L N 2.119 123.495 121.223 0.255 0.000 2.499 204 L HA 0.090 4.430 4.340 0.000 0.000 0.273 204 L C -0.360 176.499 176.870 -0.019 0.000 1.195 204 L CA 0.349 55.155 54.840 -0.056 0.000 0.882 204 L CB 0.098 42.124 42.059 -0.056 0.000 1.133 204 L HN 0.392 nan 8.230 nan 0.000 0.483 205 L N 6.437 127.620 121.223 -0.067 0.000 2.282 205 L HA 0.176 4.516 4.340 0.000 0.000 0.287 205 L C 1.380 178.250 176.870 0.001 0.000 1.075 205 L CA -0.182 54.661 54.840 0.004 0.000 0.839 205 L CB 0.534 42.615 42.059 0.037 0.000 1.219 205 L HN 0.782 nan 8.230 nan 0.000 0.434 206 T N 0.339 114.897 114.554 0.006 0.000 2.821 206 T HA -0.134 4.216 4.350 0.000 0.000 0.267 206 T C 1.258 175.968 174.700 0.018 0.000 1.046 206 T CA 1.292 63.397 62.100 0.008 0.000 1.139 206 T CB 0.027 68.903 68.868 0.013 0.000 0.871 206 T HN 0.563 nan 8.240 nan 0.000 0.454 207 D N 0.998 121.408 120.400 0.017 0.000 2.117 207 D HA -0.043 4.597 4.640 0.000 0.000 0.198 207 D C 2.146 178.462 176.300 0.025 0.000 0.982 207 D CA 1.041 55.049 54.000 0.014 0.000 0.828 207 D CB -0.156 40.645 40.800 0.002 0.000 0.967 207 D HN 0.413 nan 8.370 nan 0.000 0.464 208 E N 0.037 120.258 120.200 0.035 0.000 2.299 208 E HA 0.085 4.435 4.350 0.000 0.000 0.193 208 E C 0.446 177.169 176.600 0.205 0.000 0.998 208 E CA 0.221 56.657 56.400 0.060 0.000 0.851 208 E CB 0.279 29.947 29.700 -0.053 0.000 0.795 208 E HN -0.028 nan 8.360 nan 0.000 0.492 209 S N 0.245 116.043 115.700 0.164 0.000 2.672 209 S HA 0.191 4.662 4.470 0.000 0.000 0.276 209 S C 0.557 175.194 174.600 0.062 0.000 1.207 209 S CA -0.620 57.650 58.200 0.117 0.000 1.002 209 S CB 1.085 64.282 63.200 -0.005 0.000 0.998 209 S HN 0.128 nan 8.310 nan 0.000 0.542 210 N N -0.028 118.696 118.700 0.039 0.000 2.376 210 N HA 0.065 4.805 4.740 0.000 0.000 0.177 210 N C 0.004 175.534 175.510 0.034 0.000 1.024 210 N CA 0.176 53.251 53.050 0.042 0.000 0.893 210 N CB -0.044 38.477 38.487 0.057 0.000 0.980 210 N HN 0.354 nan 8.380 nan 0.000 0.439 211 L N 1.335 122.574 121.223 0.027 0.000 2.361 211 L HA 0.148 4.488 4.340 0.000 0.000 0.278 211 L C 0.517 177.395 176.870 0.012 0.000 1.113 211 L CA 0.285 55.141 54.840 0.027 0.000 0.849 211 L CB 0.731 42.814 42.059 0.040 0.000 1.155 211 L HN -0.102 nan 8.230 nan 0.000 0.452 212 K N 5.608 126.016 120.400 0.014 0.000 2.353 212 K HA 0.372 4.692 4.320 0.000 0.000 0.195 212 K C -0.256 176.352 176.600 0.013 0.000 1.031 212 K CA 0.370 56.664 56.287 0.012 0.000 1.079 212 K CB 0.312 32.818 32.500 0.009 0.000 0.857 212 K HN 0.530 nan 8.250 nan 0.000 0.535 213 I N 2.952 123.533 120.570 0.018 0.000 2.418 213 I HA 0.226 4.397 4.170 0.000 0.000 0.287 213 I C -2.461 173.681 176.117 0.040 0.000 1.008 213 I CA -2.460 58.853 61.300 0.023 0.000 1.104 213 I CB 1.961 39.969 38.000 0.013 0.000 1.264 213 I HN -0.256 nan 8.210 nan 0.000 0.438 214 P HA 0.143 nan 4.420 nan 0.000 0.269 214 P C -0.382 176.978 177.300 0.099 0.000 1.209 214 P CA -0.127 63.019 63.100 0.077 0.000 0.776 214 P CB 0.485 32.229 31.700 0.074 0.000 0.876 215 L N 2.370 123.680 121.223 0.144 0.000 2.476 215 L HA 0.317 4.657 4.340 0.000 0.000 0.264 215 L C 1.163 178.111 176.870 0.131 0.000 1.224 215 L CA 0.178 55.111 54.840 0.157 0.000 0.821 215 L CB -0.088 42.086 42.059 0.192 0.000 1.101 215 L HN 0.495 nan 8.230 nan 0.000 0.488 216 K N -0.236 120.264 120.400 0.166 0.000 2.533 216 K HA 0.439 4.759 4.320 0.000 0.000 0.272 216 K C -1.377 175.284 176.600 0.101 0.000 0.985 216 K CA -1.030 55.339 56.287 0.137 0.000 0.876 216 K CB 1.341 33.939 32.500 0.165 0.000 1.452 216 K HN 0.299 nan 8.250 nan 0.000 0.439 217 N N 1.199 119.901 118.700 0.004 0.000 2.467 217 N HA 0.038 4.778 4.740 0.000 0.000 0.262 217 N C 0.389 175.814 175.510 -0.140 0.000 1.234 217 N CA -0.269 52.706 53.050 -0.126 0.000 0.952 217 N CB 1.464 39.908 38.487 -0.072 0.000 1.158 217 N HN 0.689 nan 8.380 nan 0.000 0.463 218 K N 0.062 120.223 120.400 -0.399 0.000 2.155 218 K HA -0.049 4.271 4.320 0.000 0.000 0.203 218 K C 0.856 177.390 176.600 -0.111 0.000 1.052 218 K CA 1.114 57.130 56.287 -0.451 0.000 0.948 218 K CB 0.159 32.177 32.500 -0.804 0.000 0.728 218 K HN 0.599 nan 8.250 nan 0.000 0.448 219 S N -2.027 113.620 115.700 -0.088 0.000 2.847 219 S HA 0.297 4.767 4.470 0.000 0.000 0.254 219 S C 0.428 175.025 174.600 -0.005 0.000 1.039 219 S CA -0.277 57.906 58.200 -0.028 0.000 1.113 219 S CB 0.422 63.596 63.200 -0.044 0.000 1.092 219 S HN 0.278 nan 8.310 nan 0.000 0.620 230 S N 1.090 116.881 115.700 0.152 0.000 2.592 230 S HA -0.114 4.356 4.470 0.000 0.000 0.256 230 S C 1.871 176.576 174.600 0.174 0.000 0.974 230 S CA 0.963 59.301 58.200 0.231 0.000 0.963 230 S CB -0.204 63.060 63.200 0.108 0.000 0.750 230 S HN 0.778 nan 8.310 nan 0.000 0.538 231 K N 1.764 122.209 120.400 0.074 0.000 2.152 231 K HA -0.125 4.195 4.320 0.000 0.000 0.206 231 K C 1.961 178.498 176.600 -0.106 0.000 1.048 231 K CA 1.290 57.549 56.287 -0.046 0.000 0.933 231 K CB -0.303 32.214 32.500 0.028 0.000 0.721 231 K HN 0.415 nan 8.250 nan 0.000 0.447 232 A N -0.274 122.506 122.820 -0.066 0.000 2.209 232 A HA 0.001 4.321 4.320 0.000 0.000 0.212 232 A C 1.245 178.653 177.584 -0.293 0.000 1.158 232 A CA 0.561 52.481 52.037 -0.194 0.000 0.742 232 A CB -0.362 18.476 19.000 -0.269 0.000 0.790 232 A HN 0.329 nan 8.150 nan 0.000 0.472 233 F N -0.870 119.010 119.950 -0.116 0.000 2.749 233 F HA 0.253 4.781 4.527 0.000 0.000 0.300 233 F C 1.052 176.814 175.800 -0.063 0.000 1.103 233 F CA -0.011 57.938 58.000 -0.085 0.000 1.342 233 F CB 0.091 39.040 39.000 -0.085 0.000 1.098 233 F HN 0.050 nan 8.300 nan 0.000 0.586 234 M N 2.255 121.804 119.600 -0.084 0.000 2.255 234 M HA 0.227 4.707 4.480 0.000 0.000 0.336 234 M C -2.325 173.937 176.300 -0.063 0.000 1.135 234 M CA -2.101 53.021 55.300 -0.297 0.000 1.145 234 M CB -0.025 31.984 32.600 -0.986 0.000 1.473 234 M HN -0.264 nan 8.290 nan 0.000 0.462 235 P HA 0.007 nan 4.420 nan 0.000 0.267 235 P C -0.183 177.193 177.300 0.126 0.000 1.205 235 P CA -0.002 62.989 63.100 -0.181 0.000 0.765 235 P CB 0.321 31.672 31.700 -0.582 0.000 0.828 236 S N 2.517 118.357 115.700 0.234 0.000 2.537 236 S HA 0.024 4.494 4.470 0.000 0.000 0.286 236 S C 1.354 176.019 174.600 0.107 0.000 1.299 236 S CA 0.071 58.354 58.200 0.139 0.000 1.067 236 S CB -0.405 62.813 63.200 0.030 0.000 0.864 236 S HN 0.429 nan 8.310 nan 0.000 0.494 237 T N 4.588 119.223 114.554 0.135 0.000 3.055 237 T HA -0.019 4.331 4.350 0.000 0.000 0.265 237 T C 1.691 176.389 174.700 -0.004 0.000 1.111 237 T CA 1.457 63.597 62.100 0.066 0.000 1.118 237 T CB -0.200 68.745 68.868 0.129 0.000 0.909 237 T HN 0.761 nan 8.240 nan 0.000 0.501 238 T N 1.459 115.998 114.554 -0.026 0.000 2.852 238 T HA 0.138 4.488 4.350 0.000 0.000 0.256 238 T C 2.404 177.010 174.700 -0.157 0.000 1.038 238 T CA 0.915 62.977 62.100 -0.064 0.000 1.141 238 T CB -0.302 68.537 68.868 -0.049 0.000 0.869 238 T HN 0.370 nan 8.240 nan 0.000 0.439 239 A N 0.731 123.373 122.820 -0.298 0.000 1.897 239 A HA 0.083 4.403 4.320 0.000 0.000 0.215 239 A C 0.272 177.434 177.584 -0.703 0.000 1.181 239 A CA 0.841 52.520 52.037 -0.597 0.000 0.620 239 A CB -0.408 18.026 19.000 -0.944 0.000 0.821 239 A HN 0.593 nan 8.150 nan 0.000 0.443 240 Y N 0.256 120.500 120.300 -0.093 0.000 2.787 240 Y HA 0.391 4.941 4.550 0.000 0.000 0.352 240 Y C -2.707 173.048 175.900 -0.241 0.000 1.027 240 Y CA -3.775 54.224 58.100 -0.167 0.000 1.219 240 Y CB 0.418 38.743 38.460 -0.226 0.000 1.110 240 Y HN 0.143 nan 8.280 nan 0.000 0.614 241 P HA 0.149 nan 4.420 nan 0.000 0.276 241 P C -0.534 176.644 177.300 -0.203 0.000 1.244 241 P CA -0.408 62.624 63.100 -0.113 0.000 0.801 241 P CB 1.074 32.762 31.700 -0.020 0.000 1.006 242 F N 0.800 120.755 119.950 0.009 0.000 2.495 242 F HA 0.140 4.667 4.527 0.000 0.000 0.365 242 F C 1.446 177.248 175.800 0.004 0.000 1.090 242 F CA 0.595 58.596 58.000 0.001 0.000 1.235 242 F CB -0.244 38.750 39.000 -0.011 0.000 1.119 242 F HN 0.104 nan 8.300 nan 0.000 0.562 243 N N 1.171 119.968 118.700 0.162 0.000 2.456 243 N HA 0.143 4.883 4.740 0.000 0.000 0.288 243 N C 0.843 176.409 175.510 0.093 0.000 1.059 243 N CA 0.025 53.133 53.050 0.097 0.000 0.946 243 N CB 1.712 40.239 38.487 0.067 0.000 1.150 243 N HN 0.672 nan 8.380 nan 0.000 0.479 244 T N -2.917 111.677 114.554 0.067 0.000 3.086 244 T HA 0.062 4.412 4.350 0.000 0.000 0.250 244 T C 0.934 175.659 174.700 0.041 0.000 1.074 244 T CA 0.066 62.196 62.100 0.049 0.000 0.988 244 T CB -0.083 68.808 68.868 0.037 0.000 0.988 244 T HN 0.539 nan 8.240 nan 0.000 0.530 245 T N -1.997 112.584 114.554 0.044 0.000 2.883 245 T HA 0.485 4.835 4.350 0.000 0.000 0.284 245 T C 1.119 175.846 174.700 0.045 0.000 1.041 245 T CA 0.100 62.223 62.100 0.039 0.000 1.007 245 T CB 1.342 70.231 68.868 0.034 0.000 1.220 245 T HN -0.017 nan 8.240 nan 0.000 0.552 246 T N -1.694 112.884 114.554 0.040 0.000 3.067 246 T HA 0.207 4.558 4.350 0.000 0.000 0.257 246 T C 0.962 175.694 174.700 0.053 0.000 1.105 246 T CA 0.694 62.821 62.100 0.045 0.000 1.104 246 T CB -0.613 68.275 68.868 0.033 0.000 0.925 246 T HN 0.980 nan 8.240 nan 0.000 0.498 247 R N 2.008 122.538 120.500 0.050 0.000 2.204 247 R HA 0.513 4.853 4.340 0.000 0.000 0.341 247 R C -0.141 176.204 176.300 0.074 0.000 1.035 247 R CA -0.112 56.021 56.100 0.055 0.000 0.887 247 R CB -0.427 29.898 30.300 0.040 0.000 1.114 247 R HN 0.715 nan 8.270 nan 0.000 0.473 248 D N 0.756 121.222 120.400 0.110 0.000 2.785 248 D HA 0.045 4.685 4.640 0.000 0.000 0.324 248 D C 0.257 176.698 176.300 0.235 0.000 1.523 248 D CA 0.064 54.149 54.000 0.142 0.000 0.789 248 D CB -0.093 40.789 40.800 0.138 0.000 1.171 248 D HN 0.242 nan 8.370 nan 0.000 0.447 249 S N 0.871 116.680 115.700 0.182 0.000 2.402 249 S HA -0.197 4.273 4.470 0.000 0.000 0.233 249 S C 1.426 176.168 174.600 0.237 0.000 1.030 249 S CA 1.264 59.585 58.200 0.202 0.000 1.003 249 S CB -0.151 63.112 63.200 0.106 0.000 0.813 249 S HN 0.508 nan 8.310 nan 0.000 0.477 250 E N 0.840 121.140 120.200 0.166 0.000 2.502 250 E HA 0.054 4.404 4.350 0.000 0.000 0.194 250 E C 0.585 177.284 176.600 0.166 0.000 1.062 250 E CA 0.267 56.757 56.400 0.149 0.000 0.867 250 E CB -0.264 29.499 29.700 0.105 0.000 0.888 250 E HN 0.471 nan 8.360 nan 0.000 0.510 251 N N -0.207 118.550 118.700 0.094 0.000 2.336 251 N HA 0.038 4.778 4.740 0.000 0.000 0.189 251 N C -0.797 174.504 175.510 -0.348 0.000 1.113 251 N CA 0.249 53.236 53.050 -0.106 0.000 0.858 251 N CB 0.274 38.619 38.487 -0.237 0.000 0.970 251 N HN 0.107 nan 8.380 nan 0.000 0.471 252 Y N 0.177 120.371 120.300 -0.176 0.000 2.360 252 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 252 Y C 0.117 175.775 175.900 -0.403 0.000 1.039 252 Y CA -0.795 57.090 58.100 -0.358 0.000 1.109 252 Y CB 1.288 39.514 38.460 -0.390 0.000 1.201 252 Y HN -0.193 nan 8.280 nan 0.000 0.458 253 I N 3.314 123.687 120.570 -0.328 0.000 2.412 253 I HA 0.358 4.528 4.170 0.000 0.000 0.296 253 I C -0.808 175.089 176.117 -0.366 0.000 0.987 253 I CA -0.566 60.603 61.300 -0.218 0.000 1.180 253 I CB 1.324 39.287 38.000 -0.062 0.000 1.340 253 I HN 0.645 nan 8.210 nan 0.000 0.455 254 H N 2.896 122.014 119.070 0.080 0.000 2.690 254 H HA 0.838 5.394 4.556 0.000 0.000 0.368 254 H C 0.051 175.409 175.328 0.049 0.000 1.150 254 H CA -0.631 55.416 56.048 -0.003 0.000 1.174 254 H CB 2.189 31.936 29.762 -0.026 0.000 1.684 254 H HN 0.774 nan 8.280 nan 0.000 0.538 255 G N 0.673 109.481 108.800 0.015 0.000 2.490 255 G HA2 0.472 4.432 3.960 0.000 0.000 0.308 255 G HA3 0.472 4.432 3.960 0.000 0.000 0.308 255 G C -1.786 172.999 174.900 -0.192 0.000 1.286 255 G CA -0.716 44.398 45.100 0.023 0.000 0.825 255 G HN 0.510 nan 8.290 nan 0.000 0.479 256 I N 0.523 121.030 120.570 -0.104 0.000 2.533 256 I HA 0.471 4.642 4.170 0.000 0.000 0.290 256 I C 0.302 176.286 176.117 -0.221 0.000 1.056 256 I CA -0.832 60.326 61.300 -0.236 0.000 1.057 256 I CB 1.952 39.817 38.000 -0.225 0.000 1.240 256 I HN 0.920 nan 8.210 nan 0.000 0.423 257 C N 3.118 122.226 119.300 -0.320 0.000 3.017 257 C HA 0.796 5.256 4.460 0.000 0.000 0.380 257 C C -1.057 173.656 174.990 -0.461 0.000 1.583 257 C CA -0.889 58.023 59.018 -0.178 0.000 1.616 257 C CB 1.447 29.246 27.740 0.098 0.000 2.145 257 C HN 0.654 nan 8.230 nan 0.000 0.466 258 Y N -1.329 119.033 120.300 0.103 0.000 2.524 258 Y HA 0.596 5.146 4.550 0.000 0.000 0.347 258 Y C -0.749 175.242 175.900 0.151 0.000 1.005 258 Y CA -0.624 57.536 58.100 0.100 0.000 1.025 258 Y CB 1.423 39.919 38.460 0.060 0.000 1.275 258 Y HN 0.833 nan 8.280 nan 0.000 0.460 259 Y N 2.647 123.046 120.300 0.166 0.000 2.377 259 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 259 Y C -0.955 175.011 175.900 0.110 0.000 1.011 259 Y CA -1.532 56.646 58.100 0.131 0.000 1.093 259 Y CB 1.287 39.818 38.460 0.119 0.000 1.201 259 Y HN 0.646 nan 8.280 nan 0.000 0.455 260 M N 6.373 125.609 119.600 -0.606 0.000 2.080 260 M HA 0.198 4.678 4.480 0.000 0.000 0.350 260 M C 0.082 175.884 176.300 -0.831 0.000 1.173 260 M CA -0.684 54.309 55.300 -0.511 0.000 1.052 260 M CB 0.933 33.365 32.600 -0.281 0.000 1.577 260 M HN 0.870 nan 8.290 nan 0.000 0.455 261 T N -0.238 114.067 114.554 -0.415 0.000 2.932 261 T HA 0.046 4.396 4.350 0.000 0.000 0.312 261 T C 1.267 175.896 174.700 -0.118 0.000 1.071 261 T CA -0.155 61.850 62.100 -0.159 0.000 1.128 261 T CB 0.723 69.606 68.868 0.024 0.000 0.984 261 T HN 0.782 nan 8.240 nan 0.000 0.549 262 S N 1.471 117.164 115.700 -0.011 0.000 2.428 262 S HA -0.056 4.414 4.470 0.000 0.000 0.230 262 S C 2.216 176.817 174.600 0.001 0.000 1.014 262 S CA 0.863 59.062 58.200 -0.001 0.000 0.957 262 S CB -1.543 61.686 63.200 0.049 0.000 0.784 262 S HN 0.961 nan 8.310 nan 0.000 0.499 263 Y N 2.845 123.154 120.300 0.015 0.000 2.090 263 Y HA -0.002 4.548 4.550 0.000 0.000 0.274 263 Y C 2.462 178.362 175.900 -0.000 0.000 1.110 263 Y CA 1.431 59.538 58.100 0.013 0.000 1.092 263 Y CB -1.259 37.215 38.460 0.024 0.000 0.992 263 Y HN 0.650 nan 8.280 nan 0.000 0.479 264 D N -1.813 118.584 120.400 -0.005 0.000 2.469 264 D HA 0.119 4.759 4.640 0.000 0.000 0.213 264 D C 0.608 176.894 176.300 -0.023 0.000 1.135 264 D CA 0.299 54.293 54.000 -0.010 0.000 0.834 264 D CB -0.138 40.659 40.800 -0.004 0.000 1.009 264 D HN 0.620 nan 8.370 nan 0.000 0.507 265 R N -1.177 119.299 120.500 -0.039 0.000 3.919 265 R HA -0.122 4.219 4.340 0.000 0.000 0.412 265 R C 0.620 176.884 176.300 -0.060 0.000 1.102 265 R CA 0.740 56.803 56.100 -0.063 0.000 1.082 265 R CB -2.705 27.565 30.300 -0.050 0.000 1.671 265 R HN 0.423 nan 8.270 nan 0.000 0.540 266 S N 1.195 116.873 115.700 -0.038 0.000 2.576 266 S HA 0.410 4.880 4.470 0.000 0.000 0.272 266 S C 0.320 174.910 174.600 -0.017 0.000 1.352 266 S CA 0.064 58.252 58.200 -0.020 0.000 1.021 266 S CB 0.415 63.615 63.200 0.000 0.000 0.887 266 S HN 0.144 nan 8.310 nan 0.000 0.542 267 L N 3.137 124.365 121.223 0.009 0.000 2.265 267 L HA 0.464 4.804 4.340 0.000 0.000 0.288 267 L C -0.244 176.712 176.870 0.142 0.000 1.058 267 L CA -0.545 54.333 54.840 0.063 0.000 0.809 267 L CB 1.215 43.281 42.059 0.012 0.000 1.179 267 L HN 0.432 nan 8.230 nan 0.000 0.429 268 V N 6.266 126.290 119.914 0.183 0.000 2.384 268 V HA 0.440 4.560 4.120 0.000 0.000 0.287 268 V C -2.136 174.034 176.094 0.127 0.000 1.020 268 V CA -1.783 60.601 62.300 0.139 0.000 0.850 268 V CB 1.699 33.580 31.823 0.095 0.000 0.987 268 V HN 0.621 nan 8.190 nan 0.000 0.436 269 P HA 0.327 nan 4.420 nan 0.000 0.271 269 P C -0.971 176.221 177.300 -0.181 0.000 1.216 269 P CA -0.026 62.971 63.100 -0.173 0.000 0.771 269 P CB 0.520 32.155 31.700 -0.108 0.000 0.864 270 L N 3.482 124.565 121.223 -0.233 0.000 2.349 270 L HA 0.378 4.718 4.340 0.000 0.000 0.278 270 L C 0.264 177.048 176.870 -0.143 0.000 0.996 270 L CA -0.821 53.955 54.840 -0.106 0.000 0.825 270 L CB 1.312 43.407 42.059 0.059 0.000 1.243 270 L HN 0.235 nan 8.230 nan 0.000 0.412 271 N N 3.796 122.424 118.700 -0.119 0.000 2.438 271 N HA 0.192 4.932 4.740 0.000 0.000 0.267 271 N C -0.619 174.770 175.510 -0.201 0.000 1.222 271 N CA -0.003 52.955 53.050 -0.154 0.000 0.930 271 N CB 1.871 40.288 38.487 -0.117 0.000 1.083 271 N HN 0.417 nan 8.380 nan 0.000 0.476 272 I N 1.384 121.735 120.570 -0.366 0.000 2.404 272 I HA 0.281 4.451 4.170 0.000 0.000 0.293 272 I C -0.324 175.513 176.117 -0.465 0.000 0.992 272 I CA -0.341 60.595 61.300 -0.606 0.000 1.149 272 I CB 1.170 38.565 38.000 -1.008 0.000 1.315 272 I HN 0.449 nan 8.210 nan 0.000 0.446 273 S N 7.523 123.002 115.700 -0.368 0.000 2.538 273 S HA 0.713 5.183 4.470 0.000 0.000 0.288 273 S C -0.792 173.617 174.600 -0.319 0.000 1.108 273 S CA -0.739 57.334 58.200 -0.212 0.000 0.971 273 S CB 1.158 64.414 63.200 0.094 0.000 1.041 273 S HN 0.533 nan 8.310 nan 0.000 0.483 274 I N 3.621 123.970 120.570 -0.369 0.000 2.355 274 I HA 0.353 4.524 4.170 0.000 0.000 0.288 274 I C -0.212 175.575 176.117 -0.551 0.000 0.999 274 I CA -0.500 60.485 61.300 -0.525 0.000 1.163 274 I CB 1.732 39.366 38.000 -0.610 0.000 1.316 274 I HN 0.564 nan 8.210 nan 0.000 0.454 275 M N 7.521 126.751 119.600 -0.618 0.000 2.129 275 M HA 0.470 4.951 4.480 0.000 0.000 0.348 275 M C -1.280 174.624 176.300 -0.660 0.000 1.116 275 M CA -0.678 54.151 55.300 -0.785 0.000 1.022 275 M CB 1.036 33.142 32.600 -0.823 0.000 1.599 275 M HN 0.472 nan 8.290 nan 0.000 0.449 276 L N 6.478 127.296 121.223 -0.674 0.000 2.257 276 L HA 0.369 4.709 4.340 0.000 0.000 0.290 276 L C 0.581 177.170 176.870 -0.469 0.000 1.044 276 L CA -0.602 53.866 54.840 -0.619 0.000 0.810 276 L CB 0.559 42.077 42.059 -0.902 0.000 1.193 276 L HN 0.904 nan 8.230 nan 0.000 0.425 277 N N 1.620 120.087 118.700 -0.389 0.000 1.504 277 N HA -0.417 4.324 4.740 0.000 0.000 0.155 277 N C 1.185 176.485 175.510 -0.350 0.000 0.736 277 N CA 1.487 54.224 53.050 -0.520 0.000 1.095 277 N CB -0.885 36.980 38.487 -1.036 0.000 1.315 277 N HN 0.840 nan 8.380 nan 0.000 0.467 278 S N -0.426 115.009 115.700 -0.441 0.000 1.794 278 S HA -0.324 4.146 4.470 0.000 0.000 0.226 278 S C 0.227 174.946 174.600 0.197 0.000 0.924 278 S CA 2.492 60.632 58.200 -0.100 0.000 1.546 278 S CB -0.597 62.518 63.200 -0.142 0.000 2.033 278 S HN 0.765 nan 8.310 nan 0.000 0.543 279 R N 1.411 122.083 120.500 0.286 0.000 2.445 279 R HA 0.647 4.987 4.340 0.000 0.000 0.308 279 R C -0.604 175.944 176.300 0.412 0.000 0.961 279 R CA 0.519 56.806 56.100 0.311 0.000 0.862 279 R CB 1.787 32.207 30.300 0.199 0.000 1.144 279 R HN 0.265 nan 8.270 nan 0.000 0.447 280 T N 3.943 118.572 114.554 0.125 0.000 2.812 280 T HA 0.512 4.862 4.350 0.000 0.000 0.282 280 T C -0.275 174.328 174.700 -0.162 0.000 0.990 280 T CA -0.676 61.328 62.100 -0.159 0.000 0.960 280 T CB 0.476 69.009 68.868 -0.558 0.000 0.948 280 T HN 0.525 nan 8.240 nan 0.000 0.438 281 I N 2.854 123.275 120.570 -0.250 0.000 3.241 281 I HA 0.586 4.756 4.170 0.000 0.000 0.333 281 I C 0.574 176.530 176.117 -0.269 0.000 1.534 281 I CA -0.208 60.942 61.300 -0.250 0.000 0.979 281 I CB 0.595 38.421 38.000 -0.291 0.000 1.497 281 I HN 0.482 nan 8.210 nan 0.000 0.530 282 S N 0.488 116.049 115.700 -0.231 0.000 2.842 282 S HA 0.106 4.577 4.470 0.000 0.000 0.240 282 S C 0.982 175.494 174.600 -0.146 0.000 0.987 282 S CA 1.329 59.419 58.200 -0.183 0.000 1.166 282 S CB -0.326 62.753 63.200 -0.201 0.000 0.942 282 S HN 1.375 nan 8.310 nan 0.000 0.403 283 S N 1.016 116.614 115.700 -0.170 0.000 1.762 283 S HA -0.246 4.225 4.470 0.000 0.000 0.244 283 S C 0.727 175.255 174.600 -0.120 0.000 0.965 283 S CA 1.726 59.839 58.200 -0.146 0.000 1.348 283 S CB -2.622 60.514 63.200 -0.107 0.000 1.653 283 S HN 0.542 nan 8.310 nan 0.000 0.536 284 N N 1.854 120.493 118.700 -0.102 0.000 2.289 284 N HA 0.151 4.891 4.740 0.000 0.000 0.184 284 N C 0.418 175.896 175.510 -0.053 0.000 1.016 284 N CA 1.336 54.349 53.050 -0.062 0.000 0.872 284 N CB -0.243 38.214 38.487 -0.049 0.000 0.973 284 N HN 0.634 nan 8.380 nan 0.000 0.433 285 V N 0.580 120.430 119.914 -0.106 0.000 2.508 285 V HA 0.319 4.440 4.120 0.000 0.000 0.281 285 V C 0.895 176.908 176.094 -0.135 0.000 1.041 285 V CA 0.009 62.272 62.300 -0.061 0.000 1.016 285 V CB 1.088 32.848 31.823 -0.106 0.000 0.984 285 V HN 0.242 nan 8.190 nan 0.000 0.478 286 A N 4.364 127.167 122.820 -0.029 0.000 2.127 286 A HA 0.443 4.763 4.320 0.000 0.000 0.204 286 A C 0.276 177.656 177.584 -0.340 0.000 1.243 286 A CA 0.384 52.257 52.037 -0.273 0.000 0.887 286 A CB 0.390 19.193 19.000 -0.327 0.000 0.933 286 A HN 0.681 nan 8.150 nan 0.000 0.479 287 Y N -1.926 118.649 120.300 0.459 0.000 2.615 287 Y HA 0.714 5.264 4.550 0.000 0.000 0.341 287 Y C -0.031 176.184 175.900 0.525 0.000 1.089 287 Y CA -0.778 57.599 58.100 0.462 0.000 1.049 287 Y CB 1.807 40.407 38.460 0.232 0.000 1.296 287 Y HN 0.224 nan 8.280 nan 0.000 0.470 288 A N 1.613 124.717 122.820 0.474 0.000 2.574 288 A HA 0.882 5.202 4.320 0.000 0.000 0.297 288 A C -1.819 175.776 177.584 0.017 0.000 1.062 288 A CA -0.622 51.586 52.037 0.286 0.000 0.686 288 A CB 1.216 20.377 19.000 0.269 0.000 1.285 288 A HN 0.650 nan 8.150 nan 0.000 0.403 289 I N 1.281 121.817 120.570 -0.057 0.000 2.512 289 I HA 0.397 4.567 4.170 0.000 0.000 0.287 289 I C -0.518 175.317 176.117 -0.470 0.000 1.069 289 I CA -0.263 60.850 61.300 -0.311 0.000 1.056 289 I CB 2.166 40.045 38.000 -0.200 0.000 1.229 289 I HN 0.792 nan 8.210 nan 0.000 0.429 290 Q N 6.283 125.718 119.800 -0.609 0.000 2.325 290 Q HA 0.537 4.877 4.340 0.000 0.000 0.270 290 Q C -1.849 173.756 176.000 -0.658 0.000 1.020 290 Q CA -0.601 54.903 55.803 -0.498 0.000 0.785 290 Q CB 1.673 30.215 28.738 -0.326 0.000 1.259 290 Q HN 0.480 nan 8.270 nan 0.000 0.452 291 F N 1.972 121.774 119.950 -0.247 0.000 2.421 291 F HA 0.417 4.944 4.527 0.000 0.000 0.337 291 F C 0.218 175.776 175.800 -0.402 0.000 1.105 291 F CA -0.588 57.146 58.000 -0.445 0.000 1.049 291 F CB 1.553 40.254 39.000 -0.499 0.000 1.139 291 F HN 0.501 nan 8.300 nan 0.000 0.479 292 E N 3.732 123.702 120.200 -0.384 0.000 2.274 292 E HA 0.211 4.561 4.350 0.000 0.000 0.269 292 E C -1.807 174.617 176.600 -0.293 0.000 0.891 292 E CA -0.577 55.713 56.400 -0.183 0.000 0.784 292 E CB 1.141 30.800 29.700 -0.069 0.000 1.225 292 E HN 0.572 nan 8.360 nan 0.000 0.412 293 W N 3.451 124.754 121.300 0.004 0.000 2.469 293 W HA 0.427 5.087 4.660 0.000 0.000 0.320 293 W C -0.067 176.449 176.519 -0.005 0.000 1.086 293 W CA -0.868 56.465 57.345 -0.019 0.000 1.211 293 W CB 1.551 31.014 29.460 0.005 0.000 1.298 293 W HN 0.408 nan 8.180 nan 0.000 0.525 294 N N 3.100 121.890 118.700 0.149 0.000 2.354 294 N HA 0.266 5.007 4.740 0.000 0.000 0.287 294 N C -1.386 174.139 175.510 0.025 0.000 1.016 294 N CA -0.658 52.437 53.050 0.076 0.000 0.871 294 N CB 2.656 41.148 38.487 0.008 0.000 1.299 294 N HN 0.221 nan 8.380 nan 0.000 0.482 295 L N 2.866 124.092 121.223 0.006 0.000 2.276 295 L HA 0.407 4.747 4.340 0.000 0.000 0.286 295 L C -0.070 176.748 176.870 -0.086 0.000 1.061 295 L CA 0.061 54.830 54.840 -0.119 0.000 0.807 295 L CB 0.345 42.245 42.059 -0.266 0.000 1.177 295 L HN 0.537 nan 8.230 nan 0.000 0.429 296 N N 4.563 123.205 118.700 -0.096 0.000 2.725 296 N HA 0.547 5.287 4.740 0.000 0.000 0.248 296 N C -1.367 174.102 175.510 -0.069 0.000 1.402 296 N CA -0.208 52.800 53.050 -0.069 0.000 0.766 296 N CB 0.881 39.335 38.487 -0.055 0.000 1.223 296 N HN 0.801 nan 8.380 nan 0.000 0.515 297 A N 0.876 123.652 122.820 -0.074 0.000 2.313 297 A HA 0.649 4.970 4.320 0.000 0.000 0.323 297 A C 0.989 178.549 177.584 -0.040 0.000 1.133 297 A CA -0.224 51.777 52.037 -0.060 0.000 0.847 297 A CB 0.997 19.951 19.000 -0.077 0.000 1.308 297 A HN 0.533 nan 8.150 nan 0.000 0.475 298 K N -0.113 120.270 120.400 -0.028 0.000 2.296 298 K HA 0.181 4.501 4.320 0.000 0.000 0.200 298 K C 0.490 177.081 176.600 -0.016 0.000 1.048 298 K CA 1.804 58.079 56.287 -0.019 0.000 0.966 298 K CB -0.574 31.919 32.500 -0.013 0.000 0.754 298 K HN 0.936 nan 8.250 nan 0.000 0.466 299 E N -1.062 119.127 120.200 -0.018 0.000 2.412 299 E HA 0.389 4.739 4.350 0.000 0.000 0.279 299 E C -0.878 175.711 176.600 -0.019 0.000 0.984 299 E CA -0.566 55.826 56.400 -0.013 0.000 0.788 299 E CB 1.369 31.067 29.700 -0.004 0.000 1.277 299 E HN 0.074 nan 8.360 nan 0.000 0.455 300 S N 1.034 116.728 115.700 -0.010 0.000 2.533 300 S HA 0.143 4.613 4.470 0.000 0.000 0.282 300 S C -1.758 172.845 174.600 0.005 0.000 1.304 300 S CA -0.798 57.395 58.200 -0.010 0.000 1.063 300 S CB 0.656 63.861 63.200 0.010 0.000 0.881 300 S HN 0.458 nan 8.310 nan 0.000 0.493 301 P HA -0.022 nan 4.420 nan 0.000 0.216 301 P C 0.157 177.532 177.300 0.126 0.000 1.150 301 P CA 1.359 64.493 63.100 0.058 0.000 0.837 301 P CB 0.140 31.846 31.700 0.010 0.000 0.786 302 E N -1.907 118.363 120.200 0.116 0.000 2.359 302 E HA 0.307 4.657 4.350 0.000 0.000 0.266 302 E C 0.314 176.956 176.600 0.071 0.000 0.920 302 E CA -0.278 56.192 56.400 0.117 0.000 0.788 302 E CB 1.639 31.432 29.700 0.154 0.000 1.279 302 E HN -0.074 nan 8.360 nan 0.000 0.438 303 S N -0.142 115.593 115.700 0.058 0.000 2.526 303 S HA 0.231 4.701 4.470 0.000 0.000 0.220 303 S C 0.564 175.185 174.600 0.034 0.000 1.017 303 S CA -0.238 57.986 58.200 0.039 0.000 0.930 303 S CB 0.360 63.578 63.200 0.031 0.000 0.856 303 S HN 0.308 nan 8.310 nan 0.000 0.497 304 N N 0.594 119.319 118.700 0.041 0.000 2.831 304 N HA 0.417 5.157 4.740 0.000 0.000 0.276 304 N C -1.355 174.176 175.510 0.034 0.000 1.416 304 N CA -0.786 52.282 53.050 0.031 0.000 0.799 304 N CB 1.670 40.172 38.487 0.026 0.000 1.554 304 N HN 0.209 nan 8.380 nan 0.000 0.541 305 I N 1.113 121.695 120.570 0.018 0.000 2.752 305 I HA 0.212 4.383 4.170 0.000 0.000 0.289 305 I C -0.338 175.794 176.117 0.025 0.000 1.197 305 I CA 0.471 61.776 61.300 0.009 0.000 1.432 305 I CB 0.050 38.047 38.000 -0.004 0.000 1.359 305 I HN 0.582 nan 8.210 nan 0.000 0.571 306 A N 4.659 127.496 122.820 0.028 0.000 2.589 306 A HA 0.467 4.787 4.320 0.000 0.000 0.296 306 A C -0.319 177.293 177.584 0.046 0.000 1.062 306 A CA -0.599 51.474 52.037 0.061 0.000 0.686 306 A CB 1.067 20.147 19.000 0.133 0.000 1.282 306 A HN 0.624 nan 8.150 nan 0.000 0.404 307 T N 2.301 116.883 114.554 0.046 0.000 2.758 307 T HA 0.213 4.563 4.350 0.000 0.000 0.281 307 T C 0.425 175.168 174.700 0.072 0.000 0.963 307 T CA 0.569 62.681 62.100 0.020 0.000 1.201 307 T CB -0.569 68.308 68.868 0.014 0.000 0.906 307 T HN 0.595 nan 8.240 nan 0.000 0.528 308 L N 5.670 126.854 121.223 -0.065 0.000 2.418 308 L HA 0.377 4.718 4.340 0.000 0.000 0.274 308 L C 0.548 177.392 176.870 -0.042 0.000 1.135 308 L CA 0.018 54.765 54.840 -0.155 0.000 0.870 308 L CB 0.292 42.030 42.059 -0.535 0.000 1.154 308 L HN 0.776 nan 8.230 nan 0.000 0.462 309 T N 0.414 115.068 114.554 0.168 0.000 2.893 309 T HA 0.596 4.946 4.350 0.000 0.000 0.293 309 T C -0.278 174.505 174.700 0.137 0.000 1.027 309 T CA -0.377 61.771 62.100 0.079 0.000 0.988 309 T CB 1.717 70.630 68.868 0.076 0.000 1.043 309 T HN 0.640 nan 8.240 nan 0.000 0.461 310 T N -0.067 114.465 114.554 -0.035 0.000 2.779 310 T HA 0.631 4.981 4.350 0.000 0.000 0.280 310 T C 0.411 175.136 174.700 0.043 0.000 0.987 310 T CA -0.599 61.493 62.100 -0.013 0.000 0.966 310 T CB 0.871 69.562 68.868 -0.296 0.000 0.933 310 T HN 1.078 nan 8.240 nan 0.000 0.442 311 S N 3.621 119.388 115.700 0.113 0.000 2.568 311 S HA 0.329 4.800 4.470 0.000 0.000 0.282 311 S C -2.525 172.092 174.600 0.029 0.000 1.338 311 S CA -0.990 57.266 58.200 0.093 0.000 1.045 311 S CB -0.510 62.784 63.200 0.156 0.000 0.873 311 S HN 0.610 nan 8.310 nan 0.000 0.516 312 P HA 0.186 nan 4.420 nan 0.000 0.265 312 P C -0.964 176.046 177.300 -0.485 0.000 1.193 312 P CA 0.015 62.899 63.100 -0.361 0.000 0.765 312 P CB 0.070 31.492 31.700 -0.462 0.000 0.823 313 F N 4.556 124.203 119.950 -0.506 0.000 2.458 313 F HA 0.551 5.079 4.527 0.000 0.000 0.336 313 F C -1.061 174.590 175.800 -0.248 0.000 1.114 313 F CA -1.182 56.559 58.000 -0.432 0.000 0.987 313 F CB 0.628 39.591 39.000 -0.062 0.000 1.130 313 F HN 0.145 nan 8.300 nan 0.000 0.458 314 F N 7.135 126.734 119.950 -0.584 0.000 2.421 314 F HA 0.636 5.164 4.527 0.000 0.000 0.337 314 F C -0.648 174.828 175.800 -0.540 0.000 1.105 314 F CA -0.995 56.754 58.000 -0.419 0.000 1.049 314 F CB 1.231 40.091 39.000 -0.233 0.000 1.139 314 F HN 0.409 nan 8.300 nan 0.000 0.479 315 F N -0.964 118.886 119.950 -0.167 0.000 2.686 315 F HA 0.840 5.367 4.527 0.000 0.000 0.311 315 F C -1.128 174.658 175.800 -0.023 0.000 1.128 315 F CA -1.195 56.736 58.000 -0.116 0.000 0.946 315 F CB 1.374 40.370 39.000 -0.007 0.000 1.336 315 F HN 0.275 nan 8.300 nan 0.000 0.457 316 S N 0.387 116.168 115.700 0.136 0.000 2.599 316 S HA 0.831 5.301 4.470 0.000 0.000 0.287 316 S C -1.831 172.890 174.600 0.202 0.000 1.105 316 S CA -0.722 57.479 58.200 0.002 0.000 0.899 316 S CB 2.083 65.271 63.200 -0.020 0.000 1.100 316 S HN 0.903 nan 8.310 nan 0.000 0.482 317 Y N -1.473 118.926 120.300 0.164 0.000 2.609 317 Y HA 0.689 5.239 4.550 0.000 0.000 0.336 317 Y C -1.336 174.693 175.900 0.215 0.000 1.129 317 Y CA -1.521 56.700 58.100 0.202 0.000 1.040 317 Y CB 0.061 38.568 38.460 0.078 0.000 1.310 317 Y HN 0.507 nan 8.280 nan 0.000 0.460 318 I N 4.474 125.405 120.570 0.601 0.000 2.517 318 I HA 0.265 4.435 4.170 0.000 0.000 0.285 318 I C 0.516 176.884 176.117 0.418 0.000 1.106 318 I CA -0.152 61.346 61.300 0.330 0.000 1.402 318 I CB 0.424 38.490 38.000 0.109 0.000 1.399 318 I HN 0.725 nan 8.210 nan 0.000 0.535 319 R N 4.349 124.987 120.500 0.229 0.000 2.596 319 R HA 0.530 4.870 4.340 0.000 0.000 0.267 319 R C -0.398 175.954 176.300 0.086 0.000 1.026 319 R CA -0.877 55.346 56.100 0.205 0.000 1.087 319 R CB 0.959 31.297 30.300 0.063 0.000 1.132 319 R HN 0.410 nan 8.270 nan 0.000 0.531 320 E N 0.970 121.196 120.200 0.042 0.000 2.373 320 E HA 0.065 4.416 4.350 0.000 0.000 0.263 320 E C -0.668 175.928 176.600 -0.006 0.000 1.073 320 E CA 0.357 56.770 56.400 0.023 0.000 0.894 320 E CB 0.525 30.213 29.700 -0.021 0.000 1.008 320 E HN 0.694 nan 8.360 nan 0.000 0.420 321 D N 0.000 120.410 120.400 0.016 0.000 6.856 321 D HA 0.000 4.640 4.640 0.000 0.000 0.175 321 D CA 0.000 54.001 54.000 0.002 0.000 0.868 321 D CB 0.000 40.806 40.800 0.010 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683