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 3bq4_1_F DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGINP PPNCQIVENT NTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKTA NIQLRLYFDS SGNLLTEESD LKIPLKNKSS TATSETVASS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLFPL NISIMLNSRM DATA SEQUENCE ISSNVAYAIQ FEWNLNASES PESNIATLTT SPFFFSYITE DD 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 0.000 176.211 176.117 0.156 0.000 1.063 131 I CA 0.000 61.325 61.300 0.041 0.000 1.566 131 I CB 0.000 38.038 38.000 0.063 0.000 1.214 132 N N 1.755 120.504 118.700 0.082 0.000 2.652 132 N HA 0.265 5.004 4.740 -0.001 0.000 0.259 132 N C -0.585 175.030 175.510 0.175 0.000 1.240 132 N CA 0.327 53.438 53.050 0.103 0.000 0.951 132 N CB 0.170 38.619 38.487 -0.063 0.000 1.281 132 N HN 0.378 nan 8.380 nan 0.000 0.507 133 T N 1.074 115.752 114.554 0.207 0.000 3.422 133 T HA 0.084 4.434 4.350 -0.001 0.000 0.327 133 T C -0.969 173.560 174.700 -0.286 0.000 0.840 133 T CA -0.592 61.480 62.100 -0.046 0.000 1.126 133 T CB 0.892 69.558 68.868 -0.337 0.000 1.008 133 T HN 0.010 nan 8.240 nan 0.000 0.485 134 L N 5.490 126.529 121.223 -0.306 0.000 2.265 134 L HA 0.882 5.221 4.340 -0.001 0.000 0.288 134 L C -0.944 175.947 176.870 0.035 0.000 1.058 134 L CA 0.024 54.611 54.840 -0.421 0.000 0.809 134 L CB -0.025 41.467 42.059 -0.946 0.000 1.179 134 L HN 0.710 nan 8.230 nan 0.000 0.429 135 W N 2.766 124.039 121.300 -0.045 0.000 2.874 135 W HA 0.486 5.146 4.660 -0.000 0.000 0.403 135 W C 0.134 176.672 176.519 0.032 0.000 1.144 135 W CA -0.348 57.012 57.345 0.024 0.000 1.175 135 W CB 0.040 29.511 29.460 0.018 0.000 1.483 135 W HN 0.463 nan 8.180 nan 0.000 0.591 136 T N -0.956 113.660 114.554 0.104 0.000 3.065 136 T HA 0.458 4.808 4.350 -0.001 0.000 0.252 136 T C 0.929 175.328 174.700 -0.502 0.000 1.099 136 T CA 0.790 62.820 62.100 -0.115 0.000 1.063 136 T CB -0.662 68.164 68.868 -0.070 0.000 0.948 136 T HN 2.038 nan 8.240 nan 0.000 0.506 137 G N 1.489 109.445 108.800 -1.408 0.000 2.895 137 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.686 137 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.686 137 G C -0.517 173.665 174.900 -1.197 0.000 1.108 137 G CA -0.781 43.204 45.100 -1.858 0.000 0.761 137 G HN 0.606 nan 8.290 nan 0.000 0.611 138 I N 2.511 122.349 120.570 -1.221 0.000 2.828 138 I HA -0.059 4.111 4.170 -0.001 0.000 0.292 138 I C 1.049 176.976 176.117 -0.317 0.000 1.206 138 I CA 0.495 61.468 61.300 -0.545 0.000 1.420 138 I CB 0.111 37.931 38.000 -0.299 0.000 1.368 138 I HN 0.846 nan 8.210 nan 0.000 0.556 139 N N 6.066 124.640 118.700 -0.210 0.000 2.402 139 N HA -0.111 4.629 4.740 -0.001 0.000 0.292 139 N C -2.620 172.799 175.510 -0.152 0.000 1.488 139 N CA 0.129 53.099 53.050 -0.134 0.000 0.667 139 N CB 0.162 38.590 38.487 -0.098 0.000 0.954 139 N HN 0.397 nan 8.380 nan 0.000 0.478 140 P HA 0.638 nan 4.420 nan 0.000 0.310 140 P C -3.064 174.188 177.300 -0.080 0.000 1.292 140 P CA -1.171 61.858 63.100 -0.118 0.000 0.861 140 P CB 1.926 33.551 31.700 -0.124 0.000 1.337 141 P HA 0.290 nan 4.420 nan 0.000 0.290 141 P C -2.450 174.822 177.300 -0.048 0.000 1.275 141 P CA -2.465 60.604 63.100 -0.051 0.000 0.841 141 P CB -0.358 31.317 31.700 -0.042 0.000 1.042 142 P HA -0.116 nan 4.420 nan 0.000 0.238 142 P C 0.269 177.547 177.300 -0.036 0.000 1.090 142 P CA 0.805 63.879 63.100 -0.044 0.000 0.944 142 P CB -0.788 30.888 31.700 -0.041 0.000 0.881 143 N N 1.030 119.708 118.700 -0.036 0.000 2.236 143 N HA 0.047 4.786 4.740 -0.001 0.000 0.196 143 N C 0.402 175.901 175.510 -0.017 0.000 1.114 143 N CA -0.520 52.515 53.050 -0.025 0.000 0.859 143 N CB 0.013 38.484 38.487 -0.026 0.000 0.982 143 N HN 0.235 nan 8.380 nan 0.000 0.493 144 C N 0.455 119.740 119.300 -0.024 0.000 2.425 144 C HA 0.322 4.781 4.460 -0.001 0.000 0.330 144 C C 0.564 175.552 174.990 -0.004 0.000 2.590 144 C CA 0.036 59.045 59.018 -0.015 0.000 1.822 144 C CB 0.582 28.300 27.740 -0.036 0.000 1.989 144 C HN 0.538 nan 8.230 nan 0.000 0.437 145 Q N -0.671 119.131 119.800 0.003 0.000 4.268 145 Q HA 0.241 4.580 4.340 -0.001 0.000 0.111 145 Q C -0.022 175.992 176.000 0.022 0.000 0.805 145 Q CA 0.023 55.833 55.803 0.012 0.000 0.863 145 Q CB -0.461 28.292 28.738 0.025 0.000 1.513 145 Q HN 0.642 nan 8.270 nan 0.000 0.472 146 I N -0.693 119.880 120.570 0.005 0.000 2.072 146 I HA -0.118 4.051 4.170 -0.001 0.000 0.235 146 I C 0.749 176.883 176.117 0.027 0.000 1.058 146 I CA 0.823 62.131 61.300 0.014 0.000 1.320 146 I CB 0.025 38.010 38.000 -0.024 0.000 1.047 146 I HN 0.182 nan 8.210 nan 0.000 0.397 147 V N 2.797 122.718 119.914 0.012 0.000 2.540 147 V HA -0.120 4.000 4.120 -0.001 0.000 0.297 147 V C 1.329 177.437 176.094 0.024 0.000 1.024 147 V CA 0.295 62.606 62.300 0.017 0.000 1.105 147 V CB 0.507 32.333 31.823 0.006 0.000 0.938 147 V HN 0.530 nan 8.190 nan 0.000 0.482 148 E N 2.827 123.046 120.200 0.031 0.000 2.461 148 E HA -0.137 4.212 4.350 -0.001 0.000 0.196 148 E C 0.927 177.541 176.600 0.023 0.000 1.129 148 E CA 0.830 57.250 56.400 0.033 0.000 0.902 148 E CB -0.054 29.669 29.700 0.038 0.000 0.963 148 E HN 0.755 nan 8.360 nan 0.000 0.503 149 N N 0.706 119.416 118.700 0.017 0.000 2.742 149 N HA -0.053 4.686 4.740 -0.001 0.000 0.233 149 N C -0.511 175.004 175.510 0.008 0.000 1.033 149 N CA 1.080 54.137 53.050 0.012 0.000 0.993 149 N CB 0.258 38.750 38.487 0.009 0.000 1.544 149 N HN 0.103 nan 8.380 nan 0.000 0.459 150 T N 1.623 116.180 114.554 0.005 0.000 2.427 150 T HA -0.164 4.186 4.350 -0.001 0.000 0.200 150 T C 0.940 175.642 174.700 0.002 0.000 1.034 150 T CA 0.595 62.696 62.100 0.001 0.000 1.177 150 T CB -0.196 68.671 68.868 -0.002 0.000 0.993 150 T HN 0.494 nan 8.240 nan 0.000 0.447 151 N N 2.596 121.296 118.700 -0.000 0.000 2.188 151 N HA -0.083 4.656 4.740 -0.001 0.000 0.184 151 N C 0.857 176.367 175.510 -0.001 0.000 1.018 151 N CA 1.270 54.320 53.050 -0.000 0.000 0.858 151 N CB -0.445 38.041 38.487 -0.002 0.000 0.989 151 N HN 0.860 nan 8.380 nan 0.000 0.426 152 T N -2.621 111.930 114.554 -0.004 0.000 2.773 152 T HA 0.411 4.761 4.350 -0.001 0.000 0.278 152 T C -0.168 174.527 174.700 -0.008 0.000 1.011 152 T CA -1.013 61.083 62.100 -0.006 0.000 1.014 152 T CB 0.729 69.591 68.868 -0.009 0.000 1.293 152 T HN -0.092 nan 8.240 nan 0.000 0.554 153 N N 1.773 120.466 118.700 -0.011 0.000 2.307 153 N HA 0.272 5.011 4.740 -0.001 0.000 0.230 153 N C 0.135 175.631 175.510 -0.025 0.000 1.297 153 N CA 0.239 53.279 53.050 -0.017 0.000 0.884 153 N CB 0.149 38.624 38.487 -0.020 0.000 1.115 153 N HN 0.956 nan 8.380 nan 0.000 0.436 154 D N -3.567 116.812 120.400 -0.034 0.000 2.475 154 D HA 0.212 4.851 4.640 -0.001 0.000 0.306 154 D C 0.254 176.513 176.300 -0.068 0.000 1.304 154 D CA -0.329 53.643 54.000 -0.046 0.000 0.862 154 D CB -0.286 40.489 40.800 -0.041 0.000 1.306 154 D HN 0.521 nan 8.370 nan 0.000 0.494 155 G N -0.291 108.466 108.800 -0.072 0.000 2.672 155 G HA2 0.579 4.539 3.960 -0.001 0.000 0.292 155 G HA3 0.579 4.539 3.960 -0.001 0.000 0.292 155 G C -1.370 173.477 174.900 -0.089 0.000 1.375 155 G CA -1.089 43.951 45.100 -0.101 0.000 0.890 155 G HN -0.019 nan 8.290 nan 0.000 0.476 156 K N 0.913 121.252 120.400 -0.101 0.000 2.419 156 K HA 0.313 4.633 4.320 -0.001 0.000 0.244 156 K C -0.707 175.841 176.600 -0.087 0.000 1.045 156 K CA -0.551 55.687 56.287 -0.083 0.000 1.004 156 K CB 1.661 34.118 32.500 -0.073 0.000 1.376 156 K HN 0.292 nan 8.250 nan 0.000 0.460 157 L N 2.163 123.341 121.223 -0.075 0.000 2.380 157 L HA 0.212 4.552 4.340 -0.001 0.000 0.273 157 L C -0.564 176.292 176.870 -0.023 0.000 1.138 157 L CA 0.867 55.669 54.840 -0.062 0.000 0.832 157 L CB 1.059 43.084 42.059 -0.057 0.000 1.124 157 L HN 0.435 nan 8.230 nan 0.000 0.454 158 T N 6.770 121.340 114.554 0.027 0.000 2.934 158 T HA 0.449 4.799 4.350 -0.001 0.000 0.328 158 T C -0.923 173.895 174.700 0.196 0.000 1.068 158 T CA -0.215 61.937 62.100 0.087 0.000 1.018 158 T CB 0.542 69.487 68.868 0.130 0.000 1.009 158 T HN 0.459 nan 8.240 nan 0.000 0.471 159 L N 4.706 126.041 121.223 0.187 0.000 2.333 159 L HA 0.791 5.130 4.340 -0.001 0.000 0.280 159 L C -1.152 175.928 176.870 0.350 0.000 1.004 159 L CA -0.594 54.422 54.840 0.294 0.000 0.820 159 L CB 1.487 43.696 42.059 0.251 0.000 1.247 159 L HN 0.381 nan 8.230 nan 0.000 0.416 160 V N 6.415 126.563 119.914 0.389 0.000 2.409 160 V HA 0.453 4.572 4.120 -0.001 0.000 0.290 160 V C -0.713 175.524 176.094 0.239 0.000 1.017 160 V CA -0.604 61.897 62.300 0.335 0.000 0.841 160 V CB 1.462 33.431 31.823 0.243 0.000 1.003 160 V HN 0.466 nan 8.190 nan 0.000 0.426 161 L N 5.839 127.210 121.223 0.247 0.000 2.295 161 L HA 0.645 4.984 4.340 -0.001 0.000 0.285 161 L C -0.106 176.895 176.870 0.218 0.000 1.035 161 L CA -0.438 54.539 54.840 0.228 0.000 0.806 161 L CB 1.741 44.035 42.059 0.391 0.000 1.214 161 L HN 0.368 nan 8.230 nan 0.000 0.426 162 V N 3.929 123.868 119.914 0.042 0.000 2.407 162 V HA 0.345 4.465 4.120 -0.001 0.000 0.291 162 V C 0.396 176.371 176.094 -0.200 0.000 1.018 162 V CA -1.197 61.095 62.300 -0.013 0.000 0.842 162 V CB 1.738 33.516 31.823 -0.074 0.000 0.996 162 V HN 0.564 nan 8.190 nan 0.000 0.426 163 K N 4.318 124.488 120.400 -0.383 0.000 2.472 163 K HA 0.077 4.397 4.320 -0.001 0.000 0.280 163 K C -0.177 176.225 176.600 -0.329 0.000 1.028 163 K CA 0.520 56.449 56.287 -0.597 0.000 1.045 163 K CB 0.135 32.143 32.500 -0.821 0.000 0.902 163 K HN 0.750 nan 8.250 nan 0.000 0.478 164 N N 3.156 121.682 118.700 -0.291 0.000 2.685 164 N HA 0.155 4.894 4.740 -0.001 0.000 0.252 164 N C 0.145 175.551 175.510 -0.173 0.000 1.261 164 N CA 0.717 53.645 53.050 -0.202 0.000 0.768 164 N CB 0.499 38.876 38.487 -0.184 0.000 1.304 164 N HN 0.810 nan 8.380 nan 0.000 0.536 165 G N 2.450 111.159 108.800 -0.152 0.000 2.574 165 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.286 165 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.286 165 G C 0.836 175.660 174.900 -0.126 0.000 1.212 165 G CA 0.247 45.275 45.100 -0.119 0.000 0.979 165 G HN 0.671 nan 8.290 nan 0.000 0.557 166 G N -0.248 108.494 108.800 -0.097 0.000 3.026 166 G HA2 0.471 4.430 3.960 -0.001 0.000 0.208 166 G HA3 0.471 4.430 3.960 -0.001 0.000 0.208 166 G C 0.629 175.473 174.900 -0.094 0.000 1.169 166 G CA 0.823 45.873 45.100 -0.083 0.000 0.788 166 G HN 0.604 nan 8.290 nan 0.000 0.533 167 L N -0.558 120.584 121.223 -0.136 0.000 2.286 167 L HA 0.655 4.995 4.340 -0.001 0.000 0.265 167 L C -0.819 175.871 176.870 -0.300 0.000 1.012 167 L CA -1.155 53.578 54.840 -0.178 0.000 0.818 167 L CB 2.562 44.539 42.059 -0.136 0.000 1.337 167 L HN -0.246 nan 8.230 nan 0.000 0.438 168 V N 0.970 120.614 119.914 -0.451 0.000 2.531 168 V HA 0.353 4.472 4.120 -0.001 0.000 0.301 168 V C -0.795 175.011 176.094 -0.480 0.000 1.034 168 V CA -0.782 61.177 62.300 -0.568 0.000 0.865 168 V CB 1.873 33.114 31.823 -0.970 0.000 0.995 168 V HN 0.612 nan 8.190 nan 0.000 0.424 169 N N 3.160 121.666 118.700 -0.324 0.000 2.422 169 N HA 0.623 5.363 4.740 -0.001 0.000 0.266 169 N C 0.233 175.550 175.510 -0.321 0.000 1.007 169 N CA 0.100 52.982 53.050 -0.280 0.000 0.941 169 N CB 1.937 40.307 38.487 -0.195 0.000 1.115 169 N HN 0.879 nan 8.380 nan 0.000 0.492 170 G N 0.471 108.912 108.800 -0.598 0.000 2.509 170 G HA2 0.576 4.536 3.960 -0.001 0.000 0.328 170 G HA3 0.576 4.536 3.960 -0.001 0.000 0.328 170 G C -1.681 172.938 174.900 -0.468 0.000 1.194 170 G CA -0.304 44.235 45.100 -0.935 0.000 0.967 170 G HN 0.478 nan 8.290 nan 0.000 0.488 171 Y N -0.218 119.914 120.300 -0.281 0.000 2.436 171 Y HA 0.491 5.040 4.550 -0.001 0.000 0.327 171 Y C -0.941 175.136 175.900 0.294 0.000 1.138 171 Y CA -0.903 57.280 58.100 0.138 0.000 1.042 171 Y CB 1.905 40.469 38.460 0.174 0.000 1.302 171 Y HN 0.765 nan 8.280 nan 0.000 0.439 172 V N 1.822 121.845 119.914 0.181 0.000 3.012 172 V HA 0.970 5.090 4.120 -0.001 0.000 0.307 172 V C -0.986 175.217 176.094 0.183 0.000 1.166 172 V CA -0.371 62.126 62.300 0.327 0.000 0.974 172 V CB 1.319 33.472 31.823 0.550 0.000 1.040 172 V HN 1.147 nan 8.190 nan 0.000 0.428 173 S N 2.943 118.790 115.700 0.245 0.000 2.560 173 S HA 0.700 5.170 4.470 -0.001 0.000 0.283 173 S C -1.678 172.951 174.600 0.048 0.000 1.141 173 S CA -0.688 57.612 58.200 0.166 0.000 0.902 173 S CB 1.613 64.879 63.200 0.111 0.000 1.104 173 S HN 1.367 nan 8.310 nan 0.000 0.454 174 L N 2.986 124.120 121.223 -0.149 0.000 2.362 174 L HA 0.812 5.151 4.340 -0.001 0.000 0.275 174 L C -1.413 175.302 176.870 -0.259 0.000 0.998 174 L CA -0.901 53.757 54.840 -0.303 0.000 0.820 174 L CB 1.827 43.451 42.059 -0.724 0.000 1.270 174 L HN 0.763 nan 8.230 nan 0.000 0.415 175 V N 3.561 123.364 119.914 -0.185 0.000 2.459 175 V HA 0.503 4.622 4.120 -0.001 0.000 0.295 175 V C 0.675 176.666 176.094 -0.172 0.000 1.029 175 V CA -0.516 61.692 62.300 -0.153 0.000 0.874 175 V CB 1.713 33.481 31.823 -0.091 0.000 0.985 175 V HN 0.886 nan 8.190 nan 0.000 0.438 176 G N 3.005 111.690 108.800 -0.191 0.000 2.403 176 G HA2 0.436 4.396 3.960 -0.001 0.000 0.259 176 G HA3 0.436 4.396 3.960 -0.001 0.000 0.259 176 G C 0.396 175.223 174.900 -0.123 0.000 1.244 176 G CA -0.049 44.940 45.100 -0.185 0.000 0.849 176 G HN 0.523 nan 8.290 nan 0.000 0.532 177 V N 1.789 121.641 119.914 -0.104 0.000 3.001 177 V HA 0.086 4.205 4.120 -0.001 0.000 0.228 177 V C 1.777 177.833 176.094 -0.063 0.000 1.204 177 V CA 1.106 63.361 62.300 -0.074 0.000 1.247 177 V CB -0.261 31.524 31.823 -0.064 0.000 1.093 177 V HN 0.890 nan 8.190 nan 0.000 0.504 178 S N 1.876 117.539 115.700 -0.060 0.000 2.560 178 S HA -0.069 4.401 4.470 -0.001 0.000 0.276 178 S C 0.917 175.487 174.600 -0.049 0.000 1.350 178 S CA 0.488 58.660 58.200 -0.047 0.000 1.024 178 S CB 0.508 63.683 63.200 -0.042 0.000 0.864 178 S HN 0.620 nan 8.310 nan 0.000 0.536 179 D N 1.926 122.305 120.400 -0.036 0.000 2.117 179 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 179 D C 1.727 178.007 176.300 -0.033 0.000 0.987 179 D CA 1.838 55.819 54.000 -0.031 0.000 0.829 179 D CB -1.382 39.406 40.800 -0.020 0.000 0.961 179 D HN 0.605 nan 8.370 nan 0.000 0.460 180 T N 0.382 114.918 114.554 -0.030 0.000 2.607 180 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 180 T C 2.190 176.867 174.700 -0.039 0.000 1.049 180 T CA 1.664 63.749 62.100 -0.026 0.000 1.162 180 T CB -0.673 68.183 68.868 -0.020 0.000 0.863 180 T HN 0.039 nan 8.240 nan 0.000 0.424 181 V N 2.208 122.085 119.914 -0.061 0.000 2.295 181 V HA -0.157 3.962 4.120 -0.001 0.000 0.246 181 V C 1.907 177.916 176.094 -0.142 0.000 1.049 181 V CA 1.734 63.974 62.300 -0.099 0.000 1.024 181 V CB -0.807 30.942 31.823 -0.124 0.000 0.648 181 V HN 0.463 nan 8.190 nan 0.000 0.447 182 N N -0.061 118.564 118.700 -0.125 0.000 2.626 182 N HA -0.108 4.632 4.740 -0.001 0.000 0.193 182 N C 1.282 176.743 175.510 -0.082 0.000 1.213 182 N CA 0.445 53.416 53.050 -0.132 0.000 0.914 182 N CB -0.096 38.339 38.487 -0.087 0.000 0.994 182 N HN 0.612 nan 8.380 nan 0.000 0.447 183 Q N -0.765 119.002 119.800 -0.055 0.000 2.112 183 Q HA 0.297 4.637 4.340 -0.001 0.000 0.222 183 Q C 0.886 176.900 176.000 0.025 0.000 0.798 183 Q CA -0.128 55.672 55.803 -0.005 0.000 1.060 183 Q CB 0.309 29.047 28.738 -0.001 0.000 1.184 183 Q HN 0.275 nan 8.270 nan 0.000 0.475 184 M N -0.666 118.948 119.600 0.022 0.000 2.325 184 M HA 0.087 4.566 4.480 -0.001 0.000 0.265 184 M C 0.190 176.640 176.300 0.249 0.000 1.094 184 M CA 0.768 56.132 55.300 0.107 0.000 1.161 184 M CB 0.359 33.020 32.600 0.103 0.000 1.358 184 M HN 0.222 nan 8.290 nan 0.000 0.446 185 F N 0.224 120.106 119.950 -0.113 0.000 2.716 185 F HA 0.006 4.533 4.527 -0.001 0.000 0.301 185 F C 2.227 178.020 175.800 -0.011 0.000 1.210 185 F CA 0.540 58.470 58.000 -0.117 0.000 1.422 185 F CB -1.476 37.319 39.000 -0.341 0.000 1.073 185 F HN 0.085 nan 8.300 nan 0.000 0.525 186 T N -1.451 113.207 114.554 0.173 0.000 3.067 186 T HA 0.034 4.383 4.350 -0.001 0.000 0.257 186 T C 1.318 176.078 174.700 0.101 0.000 1.105 186 T CA 0.763 62.938 62.100 0.126 0.000 1.104 186 T CB 0.288 69.206 68.868 0.083 0.000 0.925 186 T HN 0.321 nan 8.240 nan 0.000 0.498 187 Q N 0.201 120.050 119.800 0.082 0.000 3.028 187 Q HA 0.352 4.691 4.340 -0.001 0.000 0.204 187 Q C 1.516 177.533 176.000 0.028 0.000 1.155 187 Q CA -0.528 55.303 55.803 0.048 0.000 0.447 187 Q CB 0.393 29.149 28.738 0.029 0.000 5.412 187 Q HN 0.156 nan 8.270 nan 0.000 0.322 188 K N -0.775 119.619 120.400 -0.010 0.000 2.511 188 K HA 0.311 4.630 4.320 -0.001 0.000 0.209 188 K C 0.017 176.566 176.600 -0.086 0.000 1.301 188 K CA 0.353 56.611 56.287 -0.047 0.000 0.967 188 K CB 1.303 33.778 32.500 -0.040 0.000 1.109 188 K HN 0.233 nan 8.250 nan 0.000 0.561 189 T N 1.051 115.566 114.554 -0.066 0.000 2.903 189 T HA 0.716 5.066 4.350 -0.001 0.000 0.299 189 T C -1.587 173.085 174.700 -0.047 0.000 1.093 189 T CA -0.572 61.485 62.100 -0.072 0.000 1.002 189 T CB 2.090 70.931 68.868 -0.046 0.000 1.127 189 T HN 0.329 nan 8.240 nan 0.000 0.488 190 A N 2.151 124.947 122.820 -0.041 0.000 2.582 190 A HA 0.739 5.059 4.320 -0.001 0.000 0.297 190 A C -1.551 176.066 177.584 0.054 0.000 1.059 190 A CA -0.826 51.227 52.037 0.026 0.000 0.705 190 A CB 1.304 20.355 19.000 0.085 0.000 1.279 190 A HN 0.722 nan 8.150 nan 0.000 0.404 191 N N 1.155 119.903 118.700 0.081 0.000 2.577 191 N HA 0.576 5.315 4.740 -0.001 0.000 0.275 191 N C -0.922 174.665 175.510 0.128 0.000 1.091 191 N CA -0.413 52.698 53.050 0.101 0.000 0.843 191 N CB 0.831 39.357 38.487 0.066 0.000 1.295 191 N HN 0.776 nan 8.380 nan 0.000 0.530 192 I N 0.384 121.066 120.570 0.187 0.000 2.412 192 I HA 0.552 4.721 4.170 -0.001 0.000 0.296 192 I C -0.891 175.380 176.117 0.257 0.000 0.987 192 I CA -0.807 60.602 61.300 0.182 0.000 1.180 192 I CB 1.765 39.844 38.000 0.132 0.000 1.340 192 I HN 0.425 nan 8.210 nan 0.000 0.455 193 Q N 6.497 126.417 119.800 0.200 0.000 2.290 193 Q HA 0.592 4.932 4.340 -0.001 0.000 0.269 193 Q C -1.867 174.255 176.000 0.204 0.000 1.016 193 Q CA -0.818 55.115 55.803 0.218 0.000 0.754 193 Q CB 2.403 31.226 28.738 0.143 0.000 1.247 193 Q HN 0.766 nan 8.270 nan 0.000 0.451 194 L N 3.543 124.934 121.223 0.280 0.000 2.259 194 L HA 0.478 4.818 4.340 -0.001 0.000 0.288 194 L C -0.040 176.961 176.870 0.218 0.000 1.051 194 L CA -0.563 54.422 54.840 0.241 0.000 0.824 194 L CB 0.597 42.819 42.059 0.273 0.000 1.206 194 L HN 0.519 nan 8.230 nan 0.000 0.429 195 R N 3.586 124.163 120.500 0.128 0.000 2.265 195 R HA 0.541 4.880 4.340 -0.001 0.000 0.314 195 R C -1.033 175.222 176.300 -0.074 0.000 1.053 195 R CA -0.756 55.340 56.100 -0.007 0.000 0.931 195 R CB 1.150 31.494 30.300 0.074 0.000 1.024 195 R HN 0.304 nan 8.270 nan 0.000 0.457 196 L N 4.036 125.113 121.223 -0.244 0.000 2.362 196 L HA 0.448 4.788 4.340 -0.001 0.000 0.275 196 L C -1.171 175.510 176.870 -0.315 0.000 0.998 196 L CA -0.555 54.215 54.840 -0.117 0.000 0.820 196 L CB 1.288 43.486 42.059 0.232 0.000 1.270 196 L HN 0.471 nan 8.230 nan 0.000 0.415 197 Y N 2.712 123.060 120.300 0.080 0.000 2.536 197 Y HA 0.728 5.277 4.550 -0.001 0.000 0.347 197 Y C -0.770 175.103 175.900 -0.045 0.000 1.000 197 Y CA -0.934 57.276 58.100 0.183 0.000 1.051 197 Y CB 1.756 40.287 38.460 0.118 0.000 1.259 197 Y HN 0.257 nan 8.280 nan 0.000 0.468 198 F N 1.112 121.267 119.950 0.342 0.000 2.576 198 F HA 0.323 4.849 4.527 -0.001 0.000 0.313 198 F C -0.049 175.900 175.800 0.249 0.000 1.078 198 F CA -1.462 56.716 58.000 0.295 0.000 0.921 198 F CB 1.398 40.613 39.000 0.357 0.000 1.232 198 F HN 0.531 nan 8.300 nan 0.000 0.459 199 D N -0.204 120.391 120.400 0.324 0.000 2.398 199 D HA 0.039 4.679 4.640 -0.001 0.000 0.247 199 D C 1.204 177.657 176.300 0.254 0.000 1.227 199 D CA 0.212 54.333 54.000 0.201 0.000 0.980 199 D CB 0.718 41.599 40.800 0.135 0.000 1.106 199 D HN 0.550 nan 8.370 nan 0.000 0.493 200 S N -0.449 115.334 115.700 0.140 0.000 2.423 200 S HA -0.257 4.213 4.470 -0.001 0.000 0.238 200 S C 1.591 176.365 174.600 0.290 0.000 1.028 200 S CA 1.563 59.851 58.200 0.147 0.000 1.000 200 S CB -0.755 62.488 63.200 0.072 0.000 0.797 200 S HN 0.622 nan 8.310 nan 0.000 0.487 201 S N -0.559 115.299 115.700 0.263 0.000 2.568 201 S HA 0.575 5.044 4.470 -0.001 0.000 0.232 201 S C 1.238 175.990 174.600 0.253 0.000 0.975 201 S CA 0.229 58.569 58.200 0.233 0.000 0.949 201 S CB 0.042 63.334 63.200 0.153 0.000 0.829 201 S HN 1.553 nan 8.310 nan 0.000 0.479 202 G N 1.065 110.089 108.800 0.373 0.000 2.131 202 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.223 202 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.223 202 G C -0.425 174.800 174.900 0.541 0.000 0.990 202 G CA -0.325 44.993 45.100 0.364 0.000 0.671 202 G HN 0.585 nan 8.290 nan 0.000 0.521 203 N N -0.057 118.894 118.700 0.419 0.000 2.438 203 N HA 0.527 5.266 4.740 -0.001 0.000 0.282 203 N C 0.126 175.667 175.510 0.051 0.000 1.037 203 N CA -0.709 52.497 53.050 0.259 0.000 0.942 203 N CB 1.535 40.105 38.487 0.139 0.000 1.136 203 N HN 0.234 nan 8.380 nan 0.000 0.481 204 L N 3.802 124.903 121.223 -0.203 0.000 2.704 204 L HA 0.089 4.428 4.340 -0.001 0.000 0.279 204 L C -0.810 175.906 176.870 -0.257 0.000 1.147 204 L CA -0.036 54.452 54.840 -0.588 0.000 0.994 204 L CB -0.569 41.243 42.059 -0.411 0.000 1.332 204 L HN 0.452 nan 8.230 nan 0.000 0.471 205 L N 5.874 126.981 121.223 -0.194 0.000 2.652 205 L HA 0.005 4.344 4.340 -0.001 0.000 0.284 205 L C 1.938 178.785 176.870 -0.039 0.000 1.204 205 L CA 1.070 55.874 54.840 -0.060 0.000 1.105 205 L CB -0.922 41.132 42.059 -0.008 0.000 1.393 205 L HN 0.872 nan 8.230 nan 0.000 0.452 206 T N -0.811 113.720 114.554 -0.037 0.000 2.721 206 T HA -0.291 4.058 4.350 -0.001 0.000 0.268 206 T C 1.599 176.300 174.700 0.002 0.000 1.038 206 T CA 1.343 63.434 62.100 -0.016 0.000 1.145 206 T CB -0.010 68.850 68.868 -0.013 0.000 0.858 206 T HN 0.437 nan 8.240 nan 0.000 0.459 207 E N 1.979 122.175 120.200 -0.007 0.000 2.021 207 E HA -0.184 4.165 4.350 -0.001 0.000 0.200 207 E C 2.137 178.735 176.600 -0.004 0.000 1.015 207 E CA 1.902 58.296 56.400 -0.010 0.000 0.824 207 E CB -0.485 29.201 29.700 -0.024 0.000 0.762 207 E HN 0.688 nan 8.360 nan 0.000 0.454 208 E N -0.128 120.059 120.200 -0.022 0.000 2.347 208 E HA 0.060 4.409 4.350 -0.001 0.000 0.196 208 E C 0.167 176.857 176.600 0.150 0.000 1.008 208 E CA 0.551 56.921 56.400 -0.050 0.000 0.852 208 E CB 0.222 29.754 29.700 -0.279 0.000 0.783 208 E HN 0.076 nan 8.360 nan 0.000 0.505 209 S N 0.718 116.542 115.700 0.206 0.000 2.672 209 S HA 0.133 4.602 4.470 -0.001 0.000 0.276 209 S C 0.264 174.948 174.600 0.140 0.000 1.207 209 S CA -0.759 57.590 58.200 0.249 0.000 1.002 209 S CB 0.906 64.188 63.200 0.135 0.000 0.998 209 S HN 0.063 nan 8.310 nan 0.000 0.542 210 D N 0.080 120.557 120.400 0.128 0.000 2.349 210 D HA 0.090 4.729 4.640 -0.001 0.000 0.215 210 D C 0.046 176.381 176.300 0.059 0.000 1.016 210 D CA 0.160 54.213 54.000 0.089 0.000 0.870 210 D CB -0.061 40.797 40.800 0.097 0.000 0.917 210 D HN 0.173 nan 8.370 nan 0.000 0.524 211 L N 1.686 122.944 121.223 0.059 0.000 2.260 211 L HA 0.177 4.517 4.340 -0.001 0.000 0.289 211 L C 0.777 177.657 176.870 0.017 0.000 1.057 211 L CA -0.107 54.753 54.840 0.034 0.000 0.811 211 L CB 0.899 42.985 42.059 0.044 0.000 1.184 211 L HN -0.371 nan 8.230 nan 0.000 0.429 212 K N 5.917 126.322 120.400 0.008 0.000 2.374 212 K HA 0.346 4.665 4.320 -0.001 0.000 0.196 212 K C -0.250 176.348 176.600 -0.004 0.000 1.023 212 K CA 0.340 56.629 56.287 0.002 0.000 1.103 212 K CB 0.218 32.719 32.500 0.002 0.000 0.848 212 K HN 0.532 nan 8.250 nan 0.000 0.528 213 I N 2.905 123.473 120.570 -0.003 0.000 2.389 213 I HA 0.222 4.392 4.170 -0.001 0.000 0.288 213 I C -2.383 173.737 176.117 0.005 0.000 0.999 213 I CA -2.426 58.873 61.300 -0.001 0.000 1.129 213 I CB 1.643 39.640 38.000 -0.005 0.000 1.288 213 I HN -0.268 nan 8.210 nan 0.000 0.444 214 P HA 0.076 nan 4.420 nan 0.000 0.269 214 P C -0.663 176.666 177.300 0.048 0.000 1.211 214 P CA -0.022 63.086 63.100 0.013 0.000 0.781 214 P CB 0.525 32.235 31.700 0.017 0.000 0.877 215 L N 1.597 122.869 121.223 0.082 0.000 2.357 215 L HA 0.427 4.766 4.340 -0.001 0.000 0.273 215 L C 0.926 177.862 176.870 0.111 0.000 1.080 215 L CA -0.403 54.514 54.840 0.129 0.000 0.803 215 L CB 0.546 42.718 42.059 0.189 0.000 1.174 215 L HN 0.392 nan 8.230 nan 0.000 0.443 216 K N 1.835 122.329 120.400 0.157 0.000 2.371 216 K HA 0.405 4.724 4.320 -0.001 0.000 0.251 216 K C -1.262 175.409 176.600 0.118 0.000 0.934 216 K CA -0.779 55.580 56.287 0.120 0.000 0.798 216 K CB 2.035 34.619 32.500 0.140 0.000 1.204 216 K HN 0.730 nan 8.250 nan 0.000 0.427 217 N N 1.590 120.272 118.700 -0.030 0.000 2.509 217 N HA 0.101 4.841 4.740 -0.001 0.000 0.287 217 N C -0.897 174.515 175.510 -0.163 0.000 1.121 217 N CA -0.952 51.995 53.050 -0.173 0.000 0.977 217 N CB 1.581 39.923 38.487 -0.242 0.000 1.167 217 N HN 0.533 nan 8.380 nan 0.000 0.476 218 K N 1.313 121.478 120.400 -0.392 0.000 2.361 218 K HA 0.021 4.340 4.320 -0.001 0.000 0.283 218 K C -0.622 175.872 176.600 -0.177 0.000 1.078 218 K CA 0.148 56.217 56.287 -0.363 0.000 1.041 218 K CB 0.197 32.221 32.500 -0.794 0.000 0.932 218 K HN 0.593 nan 8.250 nan 0.000 0.462 219 S N 1.888 117.547 115.700 -0.069 0.000 2.941 219 S HA 0.115 4.585 4.470 -0.001 0.000 0.248 219 S C -0.331 174.266 174.600 -0.004 0.000 0.962 219 S CA -0.283 57.893 58.200 -0.039 0.000 1.092 219 S CB 0.702 63.887 63.200 -0.026 0.000 1.113 219 S HN 0.727 nan 8.310 nan 0.000 0.512 220 S N 0.072 115.779 115.700 0.012 0.000 7.171 220 S HA 0.096 4.565 4.470 -0.001 0.000 0.054 220 S C 0.071 174.727 174.600 0.093 0.000 1.447 220 S CA 0.779 59.005 58.200 0.043 0.000 1.096 220 S CB -0.095 63.135 63.200 0.050 0.000 1.278 220 S HN 0.259 nan 8.310 nan 0.000 0.541 221 T N 0.320 114.972 114.554 0.164 0.000 5.278 221 T HA 0.358 4.708 4.350 -0.001 0.000 0.318 221 T C -0.763 174.088 174.700 0.253 0.000 0.990 221 T CA 0.464 62.755 62.100 0.318 0.000 0.426 221 T CB -0.535 68.470 68.868 0.228 0.000 0.596 221 T HN 1.109 nan 8.240 nan 0.000 0.351 222 A N 0.947 123.871 122.820 0.173 0.000 2.386 222 A HA 0.808 5.127 4.320 -0.001 0.000 0.311 222 A C 0.336 177.989 177.584 0.116 0.000 1.068 222 A CA -0.219 51.892 52.037 0.125 0.000 0.743 222 A CB 1.348 20.392 19.000 0.072 0.000 1.258 222 A HN 0.191 nan 8.150 nan 0.000 0.429 223 T N 0.494 115.114 114.554 0.111 0.000 2.769 223 T HA 0.203 4.553 4.350 -0.001 0.000 0.353 223 T C 0.529 175.256 174.700 0.045 0.000 1.081 223 T CA 1.440 63.589 62.100 0.081 0.000 1.118 223 T CB -0.001 68.905 68.868 0.064 0.000 1.042 223 T HN 1.368 nan 8.240 nan 0.000 0.541 224 S N 0.842 116.557 115.700 0.026 0.000 2.548 224 S HA 0.555 5.024 4.470 -0.001 0.000 0.286 224 S C -0.684 173.925 174.600 0.014 0.000 1.098 224 S CA -0.820 57.388 58.200 0.012 0.000 0.930 224 S CB 1.818 65.015 63.200 -0.005 0.000 1.070 224 S HN 0.831 nan 8.310 nan 0.000 0.480 225 E N 0.916 121.124 120.200 0.015 0.000 3.552 225 E HA 0.641 4.990 4.350 -0.001 0.000 0.264 225 E C -0.923 175.688 176.600 0.018 0.000 1.170 225 E CA 0.327 56.738 56.400 0.018 0.000 1.313 225 E CB 0.494 30.204 29.700 0.018 0.000 1.522 225 E HN 0.687 nan 8.360 nan 0.000 0.653 226 T N -0.326 114.241 114.554 0.021 0.000 2.506 226 T HA -0.059 4.290 4.350 -0.001 0.000 0.515 226 T C -0.366 174.351 174.700 0.029 0.000 0.826 226 T CA 0.462 62.575 62.100 0.023 0.000 2.733 226 T CB -1.337 67.543 68.868 0.020 0.000 1.744 226 T HN 0.306 nan 8.240 nan 0.000 0.548 227 V N 1.579 121.513 119.914 0.033 0.000 2.588 227 V HA 0.210 4.329 4.120 -0.001 0.000 0.329 227 V C 2.120 178.242 176.094 0.046 0.000 1.688 227 V CA 0.906 63.231 62.300 0.042 0.000 1.686 227 V CB -0.804 31.045 31.823 0.043 0.000 1.383 227 V HN 1.062 nan 8.190 nan 0.000 0.492 228 A N 0.645 123.491 122.820 0.043 0.000 2.125 228 A HA 0.156 4.475 4.320 -0.001 0.000 0.219 228 A C 1.049 178.668 177.584 0.058 0.000 1.156 228 A CA 1.126 53.190 52.037 0.045 0.000 0.671 228 A CB -0.119 18.905 19.000 0.040 0.000 0.794 228 A HN 1.232 nan 8.150 nan 0.000 0.459 229 S N -2.675 113.067 115.700 0.070 0.000 2.648 229 S HA -0.076 4.393 4.470 -0.001 0.000 0.852 229 S C 0.192 174.863 174.600 0.118 0.000 0.762 229 S CA 0.163 58.416 58.200 0.089 0.000 1.601 229 S CB -1.175 62.074 63.200 0.082 0.000 1.154 229 S HN 0.625 nan 8.310 nan 0.000 0.252 230 S N 4.925 120.699 115.700 0.124 0.000 2.605 230 S HA 0.123 4.593 4.470 -0.001 0.000 0.217 230 S C 1.740 176.453 174.600 0.188 0.000 0.958 230 S CA -0.343 57.955 58.200 0.162 0.000 0.919 230 S CB 0.155 63.390 63.200 0.058 0.000 0.780 230 S HN 0.630 nan 8.310 nan 0.000 0.507 231 K N 2.174 122.639 120.400 0.110 0.000 2.063 231 K HA -0.103 4.217 4.320 -0.001 0.000 0.208 231 K C 2.331 178.924 176.600 -0.013 0.000 1.048 231 K CA 1.256 57.543 56.287 -0.001 0.000 0.928 231 K CB -0.457 32.066 32.500 0.039 0.000 0.713 231 K HN 0.419 nan 8.250 nan 0.000 0.442 232 A N 0.769 123.623 122.820 0.057 0.000 2.054 232 A HA -0.195 4.125 4.320 -0.001 0.000 0.223 232 A C 1.809 179.279 177.584 -0.190 0.000 1.169 232 A CA 1.595 53.591 52.037 -0.069 0.000 0.655 232 A CB -0.681 18.249 19.000 -0.117 0.000 0.812 232 A HN 0.241 nan 8.150 nan 0.000 0.462 233 F N -1.082 118.805 119.950 -0.104 0.000 2.569 233 F HA 0.185 4.711 4.527 -0.002 0.000 0.295 233 F C 1.213 176.966 175.800 -0.078 0.000 1.115 233 F CA 0.137 58.083 58.000 -0.090 0.000 1.450 233 F CB -0.198 38.764 39.000 -0.064 0.000 1.107 233 F HN 0.027 nan 8.300 nan 0.000 0.563 234 M N 2.898 122.449 119.600 -0.080 0.000 2.249 234 M HA 0.093 4.573 4.480 -0.001 0.000 0.340 234 M C -2.281 173.985 176.300 -0.056 0.000 1.166 234 M CA -1.915 53.183 55.300 -0.335 0.000 1.115 234 M CB -0.464 31.491 32.600 -1.074 0.000 1.606 234 M HN -0.185 nan 8.290 nan 0.000 0.448 235 P HA 0.034 nan 4.420 nan 0.000 0.276 235 P C -0.171 177.318 177.300 0.315 0.000 1.264 235 P CA -0.132 63.076 63.100 0.181 0.000 0.769 235 P CB 0.354 31.883 31.700 -0.285 0.000 0.840 236 S N 3.393 119.307 115.700 0.357 0.000 3.298 236 S HA -0.081 4.388 4.470 -0.001 0.000 0.389 236 S C 1.498 176.271 174.600 0.288 0.000 1.186 236 S CA 0.501 58.855 58.200 0.258 0.000 1.034 236 S CB -0.583 62.692 63.200 0.125 0.000 0.735 236 S HN 0.589 nan 8.310 nan 0.000 0.510 237 T N 2.430 117.158 114.554 0.291 0.000 3.160 237 T HA 0.008 4.357 4.350 -0.001 0.000 0.257 237 T C 1.485 176.276 174.700 0.151 0.000 1.147 237 T CA 1.020 63.286 62.100 0.277 0.000 1.064 237 T CB -0.231 68.819 68.868 0.304 0.000 0.949 237 T HN 0.610 nan 8.240 nan 0.000 0.526 238 T N 1.360 115.959 114.554 0.075 0.000 3.021 238 T HA 0.381 4.730 4.350 -0.001 0.000 0.245 238 T C 2.460 177.098 174.700 -0.104 0.000 1.028 238 T CA 0.532 62.634 62.100 0.003 0.000 1.139 238 T CB -0.385 68.481 68.868 -0.003 0.000 0.884 238 T HN 0.501 nan 8.240 nan 0.000 0.457 239 A N 0.753 123.429 122.820 -0.240 0.000 1.969 239 A HA 0.071 4.390 4.320 -0.001 0.000 0.218 239 A C 0.272 177.408 177.584 -0.747 0.000 1.169 239 A CA 0.893 52.570 52.037 -0.599 0.000 0.635 239 A CB -0.462 17.961 19.000 -0.961 0.000 0.810 239 A HN 0.638 nan 8.150 nan 0.000 0.445 240 Y N -0.704 119.592 120.300 -0.006 0.000 2.705 240 Y HA 0.392 4.941 4.550 -0.001 0.000 0.355 240 Y C -2.794 173.061 175.900 -0.075 0.000 1.039 240 Y CA -2.848 55.211 58.100 -0.069 0.000 1.233 240 Y CB 0.475 38.856 38.460 -0.132 0.000 1.103 240 Y HN 0.058 nan 8.280 nan 0.000 0.624 241 P HA 0.021 nan 4.420 nan 0.000 0.270 241 P C -0.307 177.005 177.300 0.020 0.000 1.227 241 P CA 0.222 63.373 63.100 0.085 0.000 0.788 241 P CB 0.861 32.599 31.700 0.064 0.000 0.926 242 F N -0.162 119.807 119.950 0.032 0.000 2.362 242 F HA 0.231 4.757 4.527 -0.001 0.000 0.340 242 F C 1.445 177.259 175.800 0.023 0.000 1.088 242 F CA -0.413 57.601 58.000 0.024 0.000 1.096 242 F CB 0.080 39.089 39.000 0.016 0.000 1.486 242 F HN 0.261 nan 8.300 nan 0.000 0.500 243 N N 1.723 120.586 118.700 0.271 0.000 1.960 243 N HA -0.153 4.587 4.740 -0.001 0.000 0.295 243 N C -1.286 174.292 175.510 0.113 0.000 1.364 243 N CA 0.881 54.022 53.050 0.152 0.000 0.887 243 N CB -0.287 38.285 38.487 0.143 0.000 1.226 243 N HN 0.615 nan 8.380 nan 0.000 0.492 244 T N 2.240 116.842 114.554 0.081 0.000 2.942 244 T HA 0.266 4.615 4.350 -0.001 0.000 0.327 244 T C -0.356 174.373 174.700 0.049 0.000 1.360 244 T CA -0.626 61.511 62.100 0.063 0.000 1.055 244 T CB 1.682 70.588 68.868 0.064 0.000 1.261 244 T HN 0.359 nan 8.240 nan 0.000 0.485 245 T N 1.172 115.750 114.554 0.040 0.000 2.892 245 T HA 0.526 4.875 4.350 -0.001 0.000 0.280 245 T C 1.084 175.801 174.700 0.029 0.000 1.004 245 T CA 0.365 62.485 62.100 0.033 0.000 0.950 245 T CB 0.688 69.573 68.868 0.027 0.000 1.309 245 T HN 1.222 nan 8.240 nan 0.000 0.592 246 T N -0.766 113.802 114.554 0.024 0.000 6.478 246 T HA -0.240 4.109 4.350 -0.001 0.000 0.314 246 T C 0.627 175.341 174.700 0.023 0.000 1.477 246 T CA 1.489 63.601 62.100 0.021 0.000 2.503 246 T CB -1.037 67.842 68.868 0.018 0.000 2.322 246 T HN 0.613 nan 8.240 nan 0.000 1.095 247 R N 0.245 120.762 120.500 0.029 0.000 2.518 247 R HA 0.274 4.613 4.340 -0.001 0.000 0.419 247 R C -0.161 176.165 176.300 0.042 0.000 0.902 247 R CA 0.051 56.170 56.100 0.032 0.000 1.146 247 R CB -0.273 30.046 30.300 0.032 0.000 1.652 247 R HN 0.709 nan 8.270 nan 0.000 0.555 248 D N 1.569 121.994 120.400 0.042 0.000 2.793 248 D HA -0.089 4.550 4.640 -0.001 0.000 0.230 248 D C 0.347 176.691 176.300 0.073 0.000 1.139 248 D CA 1.427 55.458 54.000 0.051 0.000 0.838 248 D CB 0.618 41.441 40.800 0.039 0.000 1.149 248 D HN 0.202 nan 8.370 nan 0.000 0.526 249 S N 3.452 119.213 115.700 0.101 0.000 4.157 249 S HA -0.465 4.005 4.470 -0.001 0.000 0.552 249 S C 1.016 175.721 174.600 0.176 0.000 1.867 249 S CA 1.672 59.984 58.200 0.186 0.000 4.248 249 S CB -1.491 61.825 63.200 0.194 0.000 0.222 249 S HN 1.116 nan 8.310 nan 0.000 0.457 250 E N 2.485 122.795 120.200 0.183 0.000 2.737 250 E HA -0.353 3.996 4.350 -0.001 0.000 0.259 250 E C -0.161 176.542 176.600 0.171 0.000 1.206 250 E CA 1.778 58.272 56.400 0.157 0.000 0.728 250 E CB -2.416 27.337 29.700 0.090 0.000 1.332 250 E HN 0.946 nan 8.360 nan 0.000 0.433 251 N N -0.478 118.327 118.700 0.176 0.000 2.723 251 N HA 0.323 5.062 4.740 -0.001 0.000 0.290 251 N C -1.326 174.092 175.510 -0.153 0.000 1.882 251 N CA -0.737 52.373 53.050 0.100 0.000 0.851 251 N CB 0.443 38.980 38.487 0.083 0.000 1.234 251 N HN 0.068 nan 8.380 nan 0.000 0.491 252 Y N 0.528 120.740 120.300 -0.147 0.000 2.499 252 Y HA 0.562 5.111 4.550 -0.001 0.000 0.347 252 Y C -0.347 175.297 175.900 -0.426 0.000 0.987 252 Y CA -0.845 57.040 58.100 -0.359 0.000 1.044 252 Y CB 2.204 40.431 38.460 -0.389 0.000 1.245 252 Y HN 0.175 nan 8.280 nan 0.000 0.461 253 I N 4.103 124.447 120.570 -0.376 0.000 2.447 253 I HA 0.313 4.482 4.170 -0.001 0.000 0.287 253 I C -0.905 175.016 176.117 -0.327 0.000 1.023 253 I CA -0.619 60.541 61.300 -0.235 0.000 1.083 253 I CB 1.089 38.996 38.000 -0.155 0.000 1.245 253 I HN 0.579 nan 8.210 nan 0.000 0.434 254 H N 4.064 123.179 119.070 0.075 0.000 2.621 254 H HA 0.840 5.396 4.556 -0.001 0.000 0.360 254 H C 0.027 175.371 175.328 0.027 0.000 1.163 254 H CA -0.684 55.362 56.048 -0.002 0.000 1.194 254 H CB 2.485 32.225 29.762 -0.037 0.000 1.649 254 H HN 0.802 nan 8.280 nan 0.000 0.532 255 G N 0.411 109.196 108.800 -0.026 0.000 2.430 255 G HA2 0.411 4.371 3.960 -0.001 0.000 0.300 255 G HA3 0.411 4.371 3.960 -0.001 0.000 0.300 255 G C -1.715 172.975 174.900 -0.350 0.000 1.330 255 G CA -0.764 44.276 45.100 -0.100 0.000 0.813 255 G HN 0.451 nan 8.290 nan 0.000 0.487 256 I N 0.500 120.908 120.570 -0.270 0.000 2.465 256 I HA 0.536 4.706 4.170 -0.001 0.000 0.291 256 I C 0.436 176.337 176.117 -0.361 0.000 1.014 256 I CA -0.802 60.278 61.300 -0.367 0.000 1.093 256 I CB 1.814 39.613 38.000 -0.335 0.000 1.267 256 I HN 0.884 nan 8.210 nan 0.000 0.431 257 C N 3.905 122.957 119.300 -0.414 0.000 2.973 257 C HA 0.801 5.261 4.460 -0.001 0.000 0.329 257 C C -1.049 173.806 174.990 -0.225 0.000 1.327 257 C CA -0.710 58.249 59.018 -0.097 0.000 1.632 257 C CB 1.541 29.312 27.740 0.052 0.000 2.098 257 C HN 0.659 nan 8.230 nan 0.000 0.469 258 Y N -1.173 119.199 120.300 0.120 0.000 2.634 258 Y HA 0.656 5.206 4.550 -0.001 0.000 0.340 258 Y C -0.712 175.325 175.900 0.228 0.000 1.058 258 Y CA -1.002 57.193 58.100 0.159 0.000 1.081 258 Y CB 1.158 39.681 38.460 0.104 0.000 1.295 258 Y HN 0.838 nan 8.280 nan 0.000 0.487 259 Y N 2.239 122.717 120.300 0.297 0.000 2.338 259 Y HA 0.553 5.102 4.550 -0.001 0.000 0.333 259 Y C -0.811 175.148 175.900 0.097 0.000 0.968 259 Y CA -1.510 56.723 58.100 0.222 0.000 1.123 259 Y CB 1.451 40.141 38.460 0.384 0.000 1.165 259 Y HN 0.733 nan 8.280 nan 0.000 0.452 260 M N 6.318 125.540 119.600 -0.630 0.000 2.216 260 M HA 0.304 4.784 4.480 -0.001 0.000 0.356 260 M C -0.099 175.668 176.300 -0.888 0.000 1.205 260 M CA -0.370 54.584 55.300 -0.577 0.000 1.122 260 M CB 0.760 33.137 32.600 -0.371 0.000 1.571 260 M HN 0.863 nan 8.290 nan 0.000 0.464 261 T N 1.355 115.519 114.554 -0.651 0.000 2.919 261 T HA 0.173 4.523 4.350 -0.001 0.000 0.302 261 T C 1.186 175.626 174.700 -0.433 0.000 1.031 261 T CA -0.293 61.449 62.100 -0.598 0.000 1.127 261 T CB 0.848 69.250 68.868 -0.777 0.000 0.952 261 T HN 0.833 nan 8.240 nan 0.000 0.540 262 S N 2.334 117.897 115.700 -0.228 0.000 2.356 262 S HA -0.195 4.275 4.470 -0.001 0.000 0.223 262 S C 1.796 176.393 174.600 -0.006 0.000 1.032 262 S CA 1.308 59.474 58.200 -0.056 0.000 1.005 262 S CB -1.039 62.225 63.200 0.106 0.000 0.867 262 S HN 0.958 nan 8.310 nan 0.000 0.449 263 Y N 1.879 122.146 120.300 -0.056 0.000 2.239 263 Y HA 0.447 4.996 4.550 -0.001 0.000 0.293 263 Y C 0.919 176.791 175.900 -0.047 0.000 1.126 263 Y CA -0.516 57.561 58.100 -0.039 0.000 1.128 263 Y CB -1.274 37.174 38.460 -0.019 0.000 1.066 263 Y HN 0.190 nan 8.280 nan 0.000 0.516 264 D N 0.518 120.476 120.400 -0.736 0.000 2.344 264 D HA 0.141 4.780 4.640 -0.001 0.000 0.244 264 D C 0.148 176.221 176.300 -0.379 0.000 1.134 264 D CA -0.320 53.406 54.000 -0.457 0.000 0.930 264 D CB 1.049 41.501 40.800 -0.581 0.000 1.175 264 D HN 0.161 nan 8.370 nan 0.000 0.437 265 R N 1.264 121.627 120.500 -0.228 0.000 2.702 265 R HA 0.257 4.596 4.340 -0.001 0.000 0.314 265 R C -0.277 175.910 176.300 -0.188 0.000 1.152 265 R CA -0.275 55.708 56.100 -0.196 0.000 1.097 265 R CB -0.402 29.827 30.300 -0.120 0.000 1.343 265 R HN 0.250 nan 8.270 nan 0.000 0.575 266 S N -0.518 115.037 115.700 -0.241 0.000 2.614 266 S HA 0.400 4.870 4.470 -0.001 0.000 0.265 266 S C -0.303 174.198 174.600 -0.166 0.000 1.303 266 S CA -0.528 57.578 58.200 -0.156 0.000 1.000 266 S CB 0.463 63.600 63.200 -0.104 0.000 0.935 266 S HN 0.319 nan 8.310 nan 0.000 0.551 267 L N 3.711 124.955 121.223 0.036 0.000 2.325 267 L HA 0.483 4.823 4.340 -0.001 0.000 0.281 267 L C -0.968 176.203 176.870 0.502 0.000 1.004 267 L CA -0.288 54.650 54.840 0.163 0.000 0.823 267 L CB 1.045 43.184 42.059 0.133 0.000 1.236 267 L HN 0.648 nan 8.230 nan 0.000 0.415 268 F N 4.806 124.867 119.950 0.184 0.000 2.293 268 F HA 0.291 4.817 4.527 -0.001 0.000 0.370 268 F C -1.677 174.196 175.800 0.121 0.000 1.090 268 F CA -2.288 55.796 58.000 0.139 0.000 1.133 268 F CB 1.573 40.646 39.000 0.122 0.000 1.360 268 F HN 0.258 nan 8.300 nan 0.000 0.489 269 P HA 0.015 nan 4.420 nan 0.000 0.265 269 P C -1.055 176.178 177.300 -0.111 0.000 1.193 269 P CA 0.316 63.350 63.100 -0.110 0.000 0.765 269 P CB 1.004 32.604 31.700 -0.167 0.000 0.823 270 L N 1.143 122.273 121.223 -0.154 0.000 2.341 270 L HA 0.620 4.959 4.340 -0.001 0.000 0.267 270 L C -0.085 176.699 176.870 -0.143 0.000 1.009 270 L CA -1.093 53.702 54.840 -0.076 0.000 0.819 270 L CB 1.637 43.751 42.059 0.091 0.000 1.323 270 L HN 0.127 nan 8.230 nan 0.000 0.425 271 N N 2.636 121.268 118.700 -0.112 0.000 2.422 271 N HA 0.477 5.216 4.740 -0.001 0.000 0.266 271 N C -1.186 174.208 175.510 -0.193 0.000 1.007 271 N CA -0.208 52.744 53.050 -0.164 0.000 0.941 271 N CB 2.866 41.280 38.487 -0.122 0.000 1.115 271 N HN 0.709 nan 8.380 nan 0.000 0.492 272 I N 1.396 121.742 120.570 -0.373 0.000 2.378 272 I HA 0.279 4.449 4.170 -0.001 0.000 0.291 272 I C -0.198 175.675 176.117 -0.406 0.000 0.992 272 I CA -0.400 60.573 61.300 -0.546 0.000 1.154 272 I CB 0.881 38.306 38.000 -0.959 0.000 1.315 272 I HN 0.482 nan 8.210 nan 0.000 0.448 273 S N 7.293 122.815 115.700 -0.296 0.000 2.568 273 S HA 0.727 5.197 4.470 -0.001 0.000 0.302 273 S C -0.722 173.676 174.600 -0.337 0.000 1.082 273 S CA -0.757 57.335 58.200 -0.181 0.000 1.009 273 S CB 1.961 65.211 63.200 0.084 0.000 1.069 273 S HN 0.556 nan 8.310 nan 0.000 0.500 274 I N 2.262 122.584 120.570 -0.413 0.000 2.439 274 I HA 0.285 4.455 4.170 -0.001 0.000 0.285 274 I C 0.544 176.250 176.117 -0.686 0.000 1.021 274 I CA -0.312 60.597 61.300 -0.652 0.000 1.091 274 I CB 1.880 39.391 38.000 -0.815 0.000 1.242 274 I HN 0.662 nan 8.210 nan 0.000 0.439 275 M N 6.350 125.491 119.600 -0.766 0.000 2.568 275 M HA 0.231 4.711 4.480 -0.001 0.000 0.226 275 M C 0.211 176.033 176.300 -0.796 0.000 1.148 275 M CA -0.143 54.584 55.300 -0.954 0.000 1.007 275 M CB -0.085 32.020 32.600 -0.825 0.000 1.651 275 M HN 0.473 nan 8.290 nan 0.000 0.488 276 L N 2.240 122.998 121.223 -0.775 0.000 4.667 276 L HA -0.279 4.060 4.340 -0.001 0.000 0.580 276 L C 0.109 176.618 176.870 -0.602 0.000 0.972 276 L CA 0.377 54.773 54.840 -0.740 0.000 0.460 276 L CB -1.181 40.292 42.059 -0.977 0.000 0.381 276 L HN 0.574 nan 8.230 nan 0.000 1.164 277 N N 0.868 119.228 118.700 -0.567 0.000 2.688 277 N HA -0.207 4.533 4.740 -0.001 0.000 0.258 277 N C 0.980 175.887 175.510 -1.004 0.000 1.016 277 N CA 1.005 53.520 53.050 -0.891 0.000 0.747 277 N CB -0.457 37.485 38.487 -0.908 0.000 0.895 277 N HN 0.798 nan 8.380 nan 0.000 0.543 278 S N 0.504 115.869 115.700 -0.560 0.000 2.532 278 S HA -0.201 4.268 4.470 -0.001 0.000 0.254 278 S C 0.831 175.329 174.600 -0.170 0.000 1.196 278 S CA 1.542 59.563 58.200 -0.298 0.000 1.786 278 S CB 0.265 63.395 63.200 -0.116 0.000 1.079 278 S HN 0.708 nan 8.310 nan 0.000 0.389 279 R N -0.560 120.053 120.500 0.189 0.000 2.781 279 R HA 0.550 4.889 4.340 -0.001 0.000 0.269 279 R C -1.210 175.467 176.300 0.627 0.000 1.025 279 R CA -0.995 55.388 56.100 0.472 0.000 0.914 279 R CB 0.980 31.424 30.300 0.240 0.000 1.236 279 R HN 0.505 nan 8.270 nan 0.000 0.465 280 M N 2.193 122.020 119.600 0.378 0.000 2.111 280 M HA 0.264 4.744 4.480 -0.001 0.000 0.351 280 M C 0.501 176.813 176.300 0.020 0.000 1.214 280 M CA -0.531 54.836 55.300 0.113 0.000 1.120 280 M CB 1.211 33.672 32.600 -0.232 0.000 1.443 280 M HN 0.694 nan 8.290 nan 0.000 0.429 281 I N 1.405 121.946 120.570 -0.049 0.000 2.756 281 I HA -0.006 4.164 4.170 -0.001 0.000 0.262 281 I C 0.039 176.065 176.117 -0.150 0.000 1.225 281 I CA 1.088 62.311 61.300 -0.127 0.000 1.472 281 I CB 0.125 37.968 38.000 -0.260 0.000 1.094 281 I HN 0.653 nan 8.210 nan 0.000 0.454 282 S N -1.660 113.939 115.700 -0.169 0.000 2.661 282 S HA 0.248 4.717 4.470 -0.001 0.000 0.285 282 S C 0.580 175.112 174.600 -0.114 0.000 1.138 282 S CA -0.012 58.108 58.200 -0.133 0.000 0.855 282 S CB 1.547 64.657 63.200 -0.150 0.000 1.136 282 S HN 0.120 nan 8.310 nan 0.000 0.484 283 S N 0.945 116.591 115.700 -0.090 0.000 2.555 283 S HA -0.034 4.435 4.470 -0.001 0.000 0.230 283 S C 0.808 175.357 174.600 -0.085 0.000 0.978 283 S CA 1.141 59.291 58.200 -0.085 0.000 0.934 283 S CB -0.744 62.419 63.200 -0.062 0.000 0.766 283 S HN 0.740 nan 8.310 nan 0.000 0.533 284 N N 0.046 118.698 118.700 -0.079 0.000 2.234 284 N HA 0.176 4.916 4.740 -0.001 0.000 0.227 284 N C -0.672 174.808 175.510 -0.049 0.000 1.151 284 N CA -0.403 52.613 53.050 -0.057 0.000 0.865 284 N CB 0.713 39.179 38.487 -0.034 0.000 1.066 284 N HN 0.107 nan 8.380 nan 0.000 0.515 285 V N 1.191 121.053 119.914 -0.087 0.000 2.432 285 V HA 0.454 4.573 4.120 -0.001 0.000 0.275 285 V C 0.708 176.699 176.094 -0.173 0.000 1.043 285 V CA -0.215 62.061 62.300 -0.041 0.000 0.925 285 V CB 1.188 33.002 31.823 -0.016 0.000 0.985 285 V HN 0.420 nan 8.190 nan 0.000 0.466 286 A N 4.116 126.856 122.820 -0.133 0.000 2.026 286 A HA 0.482 4.802 4.320 -0.001 0.000 0.198 286 A C 0.262 177.475 177.584 -0.620 0.000 1.390 286 A CA 0.428 52.179 52.037 -0.477 0.000 0.915 286 A CB 0.401 19.100 19.000 -0.502 0.000 0.974 286 A HN 0.678 nan 8.150 nan 0.000 0.477 287 Y N -2.053 118.468 120.300 0.368 0.000 2.644 287 Y HA 0.741 5.290 4.550 -0.001 0.000 0.338 287 Y C -0.033 176.164 175.900 0.495 0.000 1.119 287 Y CA -0.784 57.591 58.100 0.458 0.000 1.060 287 Y CB 1.687 40.262 38.460 0.192 0.000 1.294 287 Y HN 0.307 nan 8.280 nan 0.000 0.472 288 A N 0.922 123.975 122.820 0.389 0.000 2.594 288 A HA 0.828 5.147 4.320 -0.001 0.000 0.296 288 A C -2.005 175.482 177.584 -0.163 0.000 1.061 288 A CA -0.560 51.559 52.037 0.136 0.000 0.689 288 A CB 1.125 20.137 19.000 0.020 0.000 1.280 288 A HN 0.657 nan 8.150 nan 0.000 0.406 289 I N 1.691 122.141 120.570 -0.199 0.000 2.503 289 I HA 0.300 4.470 4.170 -0.001 0.000 0.282 289 I C -0.305 175.514 176.117 -0.497 0.000 1.059 289 I CA -0.103 60.936 61.300 -0.435 0.000 1.081 289 I CB 1.949 39.738 38.000 -0.353 0.000 1.210 289 I HN 0.814 nan 8.210 nan 0.000 0.450 290 Q N 6.299 125.735 119.800 -0.607 0.000 2.271 290 Q HA 0.550 4.890 4.340 -0.001 0.000 0.258 290 Q C -1.735 173.911 176.000 -0.589 0.000 0.936 290 Q CA -0.481 55.056 55.803 -0.443 0.000 0.909 290 Q CB 1.289 29.829 28.738 -0.330 0.000 1.253 290 Q HN 0.449 nan 8.270 nan 0.000 0.440 291 F N 2.267 122.087 119.950 -0.216 0.000 2.444 291 F HA 0.414 4.941 4.527 -0.001 0.000 0.342 291 F C -0.092 175.552 175.800 -0.259 0.000 1.121 291 F CA -0.693 57.086 58.000 -0.368 0.000 0.997 291 F CB 1.777 40.536 39.000 -0.401 0.000 1.130 291 F HN 0.539 nan 8.300 nan 0.000 0.454 292 E N 3.590 123.665 120.200 -0.209 0.000 2.244 292 E HA 0.233 4.583 4.350 -0.001 0.000 0.260 292 E C -1.562 175.000 176.600 -0.064 0.000 0.884 292 E CA -0.525 55.874 56.400 -0.001 0.000 0.777 292 E CB 1.260 30.971 29.700 0.018 0.000 1.197 292 E HN 0.552 nan 8.360 nan 0.000 0.416 293 W N 2.610 123.938 121.300 0.046 0.000 2.496 293 W HA 0.404 5.063 4.660 -0.001 0.000 0.327 293 W C -0.002 176.527 176.519 0.017 0.000 1.086 293 W CA -0.688 56.670 57.345 0.022 0.000 1.222 293 W CB 1.752 31.252 29.460 0.065 0.000 1.304 293 W HN 0.486 nan 8.180 nan 0.000 0.547 294 N N 2.767 121.571 118.700 0.174 0.000 2.549 294 N HA 0.264 5.003 4.740 -0.001 0.000 0.290 294 N C -1.803 173.696 175.510 -0.019 0.000 1.122 294 N CA -0.485 52.606 53.050 0.068 0.000 0.885 294 N CB 1.158 39.658 38.487 0.023 0.000 1.455 294 N HN 0.281 nan 8.380 nan 0.000 0.521 295 L N 3.042 124.216 121.223 -0.081 0.000 2.399 295 L HA 0.645 4.984 4.340 -0.001 0.000 0.266 295 L C -0.135 176.650 176.870 -0.142 0.000 1.114 295 L CA 0.123 54.847 54.840 -0.193 0.000 0.804 295 L CB 0.832 42.642 42.059 -0.415 0.000 1.146 295 L HN 0.750 nan 8.230 nan 0.000 0.451 296 N N 2.765 121.376 118.700 -0.149 0.000 2.600 296 N HA 0.241 4.980 4.740 -0.001 0.000 0.246 296 N C -0.897 174.531 175.510 -0.137 0.000 1.454 296 N CA 0.553 53.530 53.050 -0.120 0.000 1.120 296 N CB 0.496 38.926 38.487 -0.095 0.000 1.478 296 N HN 0.807 nan 8.380 nan 0.000 0.541 297 A N 0.342 123.055 122.820 -0.177 0.000 3.774 297 A HA 0.789 5.108 4.320 -0.001 0.000 0.171 297 A C -0.149 177.325 177.584 -0.184 0.000 1.655 297 A CA 0.106 52.013 52.037 -0.217 0.000 1.543 297 A CB -0.011 18.770 19.000 -0.364 0.000 1.659 297 A HN 0.418 nan 8.150 nan 0.000 0.636 298 S N 0.201 115.763 115.700 -0.231 0.000 2.571 298 S HA 0.561 5.031 4.470 -0.001 0.000 0.238 298 S C -1.353 173.179 174.600 -0.113 0.000 1.153 298 S CA -0.510 57.604 58.200 -0.143 0.000 1.141 298 S CB 0.697 63.827 63.200 -0.117 0.000 1.133 298 S HN 0.635 nan 8.310 nan 0.000 0.464 299 E N 0.131 120.313 120.200 -0.031 0.000 7.504 299 E HA -0.126 4.224 4.350 -0.001 0.000 0.337 299 E C -0.933 175.814 176.600 0.244 0.000 0.701 299 E CA 0.442 56.891 56.400 0.082 0.000 1.302 299 E CB -1.088 28.666 29.700 0.090 0.000 0.927 299 E HN 0.786 nan 8.360 nan 0.000 0.263 300 S N 2.766 118.665 115.700 0.332 0.000 2.549 300 S HA 0.600 5.069 4.470 -0.001 0.000 0.280 300 S C -2.669 172.153 174.600 0.371 0.000 1.109 300 S CA -1.494 57.054 58.200 0.581 0.000 0.905 300 S CB 1.753 65.216 63.200 0.439 0.000 1.081 300 S HN 0.138 nan 8.310 nan 0.000 0.477 301 P HA -0.162 nan 4.420 nan 0.000 0.031 301 P C -0.789 176.674 177.300 0.271 0.000 0.512 301 P CA 0.927 64.236 63.100 0.349 0.000 1.035 301 P CB -0.529 31.374 31.700 0.338 0.000 1.839 302 E N 1.387 121.719 120.200 0.220 0.000 2.104 302 E HA 0.334 4.684 4.350 -0.001 0.000 0.278 302 E C 0.605 177.254 176.600 0.082 0.000 1.127 302 E CA 0.234 56.712 56.400 0.130 0.000 0.897 302 E CB 0.073 29.832 29.700 0.098 0.000 1.043 302 E HN 0.124 nan 8.360 nan 0.000 0.410 303 S N 3.888 119.635 115.700 0.078 0.000 6.857 303 S HA 0.094 4.563 4.470 -0.001 0.000 0.074 303 S C 0.134 174.760 174.600 0.044 0.000 1.363 303 S CA 0.423 58.651 58.200 0.046 0.000 1.202 303 S CB -0.575 62.657 63.200 0.052 0.000 1.621 303 S HN 0.631 nan 8.310 nan 0.000 0.554 304 N N -0.266 118.468 118.700 0.056 0.000 2.460 304 N HA -0.084 4.656 4.740 -0.001 0.000 0.327 304 N C 0.820 176.351 175.510 0.036 0.000 1.633 304 N CA 0.900 53.970 53.050 0.034 0.000 3.235 304 N CB -1.013 37.483 38.487 0.015 0.000 1.560 304 N HN 0.357 nan 8.380 nan 0.000 1.134 305 I N 2.803 123.404 120.570 0.051 0.000 2.367 305 I HA -0.147 4.022 4.170 -0.001 0.000 0.256 305 I C 1.504 177.654 176.117 0.055 0.000 1.132 305 I CA 1.480 62.809 61.300 0.049 0.000 1.397 305 I CB -1.853 36.188 38.000 0.068 0.000 1.074 305 I HN 0.355 nan 8.210 nan 0.000 0.435 306 A N 1.179 124.052 122.820 0.089 0.000 2.625 306 A HA -0.070 4.250 4.320 -0.001 0.000 0.289 306 A C 1.478 179.071 177.584 0.015 0.000 1.411 306 A CA 0.676 52.783 52.037 0.117 0.000 1.035 306 A CB -0.833 18.214 19.000 0.077 0.000 0.992 306 A HN 0.376 nan 8.150 nan 0.000 0.580 307 T N 2.211 116.780 114.554 0.025 0.000 3.163 307 T HA 0.032 4.381 4.350 -0.001 0.000 0.260 307 T C 0.923 175.586 174.700 -0.062 0.000 1.156 307 T CA 0.691 62.775 62.100 -0.026 0.000 1.072 307 T CB -0.944 67.912 68.868 -0.019 0.000 0.937 307 T HN 0.973 nan 8.240 nan 0.000 0.528 308 L N 2.275 123.468 121.223 -0.049 0.000 3.895 308 L HA -0.173 4.167 4.340 -0.001 0.000 0.511 308 L C -0.573 176.228 176.870 -0.116 0.000 1.222 308 L CA 0.134 54.834 54.840 -0.233 0.000 0.739 308 L CB -1.222 40.498 42.059 -0.565 0.000 1.425 308 L HN 0.103 nan 8.230 nan 0.000 0.817 309 T N 1.468 116.094 114.554 0.120 0.000 2.733 309 T HA 0.455 4.804 4.350 -0.001 0.000 0.294 309 T C 0.508 175.289 174.700 0.134 0.000 0.956 309 T CA 0.300 62.425 62.100 0.042 0.000 0.987 309 T CB 0.896 69.769 68.868 0.008 0.000 0.920 309 T HN 0.564 nan 8.240 nan 0.000 0.470 310 T N 1.118 115.693 114.554 0.035 0.000 2.749 310 T HA 0.491 4.841 4.350 -0.001 0.000 0.287 310 T C 0.632 175.412 174.700 0.134 0.000 0.970 310 T CA -1.008 61.156 62.100 0.106 0.000 0.980 310 T CB 0.536 69.358 68.868 -0.078 0.000 0.924 310 T HN 0.537 nan 8.240 nan 0.000 0.456 311 S N 4.002 119.807 115.700 0.175 0.000 2.559 311 S HA 0.193 4.662 4.470 -0.001 0.000 0.282 311 S C -2.457 172.196 174.600 0.089 0.000 1.336 311 S CA -0.939 57.342 58.200 0.134 0.000 1.037 311 S CB -0.747 62.556 63.200 0.172 0.000 0.853 311 S HN 0.619 nan 8.310 nan 0.000 0.523 312 P HA 0.220 nan 4.420 nan 0.000 0.266 312 P C -0.953 176.125 177.300 -0.370 0.000 1.195 312 P CA 0.017 62.940 63.100 -0.295 0.000 0.768 312 P CB 0.116 31.596 31.700 -0.367 0.000 0.838 313 F N 4.838 124.535 119.950 -0.422 0.000 2.460 313 F HA 0.489 5.016 4.527 -0.001 0.000 0.341 313 F C -1.245 174.493 175.800 -0.103 0.000 1.130 313 F CA -1.641 56.158 58.000 -0.334 0.000 0.962 313 F CB 0.371 39.361 39.000 -0.016 0.000 1.171 313 F HN 0.138 nan 8.300 nan 0.000 0.436 314 F N 7.857 127.557 119.950 -0.417 0.000 2.404 314 F HA 0.541 5.068 4.527 -0.001 0.000 0.345 314 F C -0.289 175.169 175.800 -0.571 0.000 1.110 314 F CA -0.898 56.865 58.000 -0.395 0.000 1.130 314 F CB 0.683 39.581 39.000 -0.170 0.000 1.129 314 F HN 0.411 nan 8.300 nan 0.000 0.500 315 F N -0.585 119.216 119.950 -0.247 0.000 2.692 315 F HA 0.892 5.419 4.527 -0.001 0.000 0.320 315 F C -0.962 174.816 175.800 -0.037 0.000 1.123 315 F CA -1.241 56.633 58.000 -0.210 0.000 0.961 315 F CB 1.671 40.539 39.000 -0.219 0.000 1.383 315 F HN 0.250 nan 8.300 nan 0.000 0.483 316 S N -0.055 115.814 115.700 0.283 0.000 2.541 316 S HA 0.711 5.180 4.470 -0.001 0.000 0.271 316 S C -1.972 172.779 174.600 0.252 0.000 1.133 316 S CA -0.801 57.464 58.200 0.109 0.000 0.876 316 S CB 1.899 65.108 63.200 0.015 0.000 1.105 316 S HN 0.955 nan 8.310 nan 0.000 0.470 317 Y N -1.193 119.168 120.300 0.101 0.000 2.592 317 Y HA 0.696 5.245 4.550 -0.001 0.000 0.334 317 Y C -1.364 174.618 175.900 0.137 0.000 1.136 317 Y CA -1.403 56.760 58.100 0.105 0.000 1.042 317 Y CB 0.294 38.706 38.460 -0.081 0.000 1.325 317 Y HN 0.505 nan 8.280 nan 0.000 0.457 318 I N 3.220 124.057 120.570 0.445 0.000 2.494 318 I HA 0.084 4.254 4.170 -0.001 0.000 0.289 318 I C 0.958 177.240 176.117 0.274 0.000 1.106 318 I CA 0.234 61.687 61.300 0.254 0.000 1.369 318 I CB 0.685 38.787 38.000 0.169 0.000 1.410 318 I HN 0.831 nan 8.210 nan 0.000 0.523 319 T N 4.652 119.250 114.554 0.073 0.000 2.855 319 T HA -0.004 4.345 4.350 -0.001 0.000 0.314 319 T C 0.227 174.963 174.700 0.060 0.000 1.077 319 T CA -0.491 61.638 62.100 0.048 0.000 1.095 319 T CB 0.655 69.460 68.868 -0.106 0.000 0.987 319 T HN 0.629 nan 8.240 nan 0.000 0.546 320 E N 2.382 122.605 120.200 0.039 0.000 2.398 320 E HA 0.084 4.433 4.350 -0.001 0.000 0.263 320 E C 0.891 177.507 176.600 0.028 0.000 1.046 320 E CA -0.055 56.378 56.400 0.055 0.000 0.908 320 E CB 0.236 29.948 29.700 0.020 0.000 0.963 320 E HN 0.660 nan 8.360 nan 0.000 0.431 321 D N 1.879 122.308 120.400 0.049 0.000 2.600 321 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 321 D C 0.258 176.563 176.300 0.010 0.000 1.040 321 D CA 2.482 56.500 54.000 0.029 0.000 0.871 321 D CB -0.115 40.711 40.800 0.044 0.000 0.973 321 D HN 0.689 nan 8.370 nan 0.000 0.470 322 D N 0.000 120.411 120.400 0.018 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.004 54.000 0.006 0.000 0.868 322 D CB 0.000 40.802 40.800 0.004 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683