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_G 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 0.000 176.173 176.117 0.094 0.000 1.063 131 I CA 0.000 61.317 61.300 0.028 0.000 1.566 131 I CB 0.000 38.026 38.000 0.043 0.000 1.214 132 N N 0.533 119.274 118.700 0.067 0.000 2.171 132 N HA 0.366 5.106 4.740 -0.001 0.000 0.212 132 N C 0.118 175.769 175.510 0.235 0.000 1.184 132 N CA 1.020 54.125 53.050 0.092 0.000 0.888 132 N CB 1.321 39.793 38.487 -0.025 0.000 1.038 132 N HN 0.673 nan 8.380 nan 0.000 0.517 133 T N 0.581 115.191 114.554 0.093 0.000 2.879 133 T HA 0.457 4.807 4.350 -0.001 0.000 0.290 133 T C -1.399 172.998 174.700 -0.504 0.000 0.993 133 T CA -0.465 61.521 62.100 -0.191 0.000 0.975 133 T CB 1.936 70.513 68.868 -0.485 0.000 0.981 133 T HN -0.125 nan 8.240 nan 0.000 0.439 134 L N 5.827 126.648 121.223 -0.670 0.000 2.333 134 L HA 0.908 5.248 4.340 -0.001 0.000 0.280 134 L C -1.592 175.222 176.870 -0.093 0.000 1.004 134 L CA -0.136 54.328 54.840 -0.627 0.000 0.820 134 L CB 0.854 42.219 42.059 -1.157 0.000 1.247 134 L HN 0.807 nan 8.230 nan 0.000 0.416 135 W N 2.424 123.648 121.300 -0.128 0.000 2.959 135 W HA 0.475 5.135 4.660 -0.001 0.000 0.358 135 W C -0.014 176.506 176.519 0.003 0.000 1.228 135 W CA -0.508 56.818 57.345 -0.032 0.000 1.183 135 W CB 0.172 29.611 29.460 -0.035 0.000 1.467 135 W HN 0.480 nan 8.180 nan 0.000 0.578 136 T N -0.428 114.169 114.554 0.070 0.000 3.129 136 T HA 0.449 4.799 4.350 -0.001 0.000 0.251 136 T C 0.974 175.444 174.700 -0.382 0.000 1.117 136 T CA 0.818 62.863 62.100 -0.090 0.000 1.034 136 T CB -0.800 68.037 68.868 -0.052 0.000 0.968 136 T HN 1.983 nan 8.240 nan 0.000 0.526 137 G N 1.233 109.380 108.800 -1.089 0.000 2.758 137 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.686 137 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.686 137 G C -0.619 173.686 174.900 -0.992 0.000 1.389 137 G CA -0.671 43.627 45.100 -1.336 0.000 0.845 137 G HN 0.579 nan 8.290 nan 0.000 0.572 138 I N 0.721 120.784 120.570 -0.845 0.000 2.441 138 I HA 0.359 4.529 4.170 -0.001 0.000 0.287 138 I C 0.913 176.870 176.117 -0.267 0.000 1.049 138 I CA -0.192 60.821 61.300 -0.479 0.000 1.381 138 I CB 1.375 39.173 38.000 -0.336 0.000 1.409 138 I HN 0.771 nan 8.210 nan 0.000 0.523 139 K N 4.258 124.551 120.400 -0.177 0.000 3.653 139 K HA -0.130 4.189 4.320 -0.001 0.000 0.275 139 K C -2.323 174.209 176.600 -0.113 0.000 0.962 139 K CA 0.016 56.237 56.287 -0.110 0.000 0.773 139 K CB -1.046 31.405 32.500 -0.082 0.000 1.463 139 K HN 0.404 nan 8.250 nan 0.000 0.450 140 P HA 0.279 nan 4.420 nan 0.000 0.276 140 P C -2.401 174.858 177.300 -0.068 0.000 1.252 140 P CA -1.228 61.810 63.100 -0.103 0.000 0.802 140 P CB 0.459 32.096 31.700 -0.105 0.000 1.035 141 P HA 0.231 nan 4.420 nan 0.000 0.273 141 P C -2.539 174.738 177.300 -0.038 0.000 1.250 141 P CA -1.792 61.283 63.100 -0.041 0.000 0.793 141 P CB -1.362 30.318 31.700 -0.033 0.000 1.011 142 P HA -0.050 nan 4.420 nan 0.000 0.255 142 P C 0.360 177.645 177.300 -0.025 0.000 1.173 142 P CA 0.806 63.886 63.100 -0.033 0.000 0.780 142 P CB -0.467 31.214 31.700 -0.031 0.000 0.758 143 N N 1.967 120.653 118.700 -0.023 0.000 2.143 143 N HA 0.062 4.801 4.740 -0.001 0.000 0.222 143 N C -0.191 175.318 175.510 -0.000 0.000 1.264 143 N CA -0.208 52.836 53.050 -0.011 0.000 0.897 143 N CB -0.329 38.151 38.487 -0.013 0.000 1.092 143 N HN 0.394 nan 8.380 nan 0.000 0.516 144 C N -1.587 117.710 119.300 -0.005 0.000 3.340 144 C HA 0.692 5.151 4.460 -0.001 0.000 0.333 144 C C -1.664 173.325 174.990 -0.002 0.000 1.464 144 C CA -0.859 58.163 59.018 0.006 0.000 1.337 144 C CB 1.413 29.164 27.740 0.018 0.000 1.740 144 C HN 0.220 nan 8.230 nan 0.000 0.450 145 Q N 0.504 120.310 119.800 0.009 0.000 2.533 145 Q HA 0.421 4.761 4.340 -0.001 0.000 0.251 145 Q C 0.129 176.135 176.000 0.010 0.000 0.966 145 Q CA -0.296 55.509 55.803 0.004 0.000 0.714 145 Q CB 1.965 30.709 28.738 0.010 0.000 1.284 145 Q HN 0.717 nan 8.270 nan 0.000 0.478 146 I N 0.448 121.012 120.570 -0.010 0.000 2.286 146 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 146 I C 0.709 176.826 176.117 -0.000 0.000 1.104 146 I CA 0.884 62.179 61.300 -0.007 0.000 1.397 146 I CB 0.475 38.443 38.000 -0.054 0.000 1.072 146 I HN 0.266 nan 8.210 nan 0.000 0.417 147 V N 1.854 121.760 119.914 -0.013 0.000 2.389 147 V HA 0.000 4.120 4.120 -0.001 0.000 0.264 147 V C 1.227 177.323 176.094 0.004 0.000 1.049 147 V CA -0.002 62.294 62.300 -0.007 0.000 0.932 147 V CB 1.102 32.914 31.823 -0.017 0.000 1.011 147 V HN 0.239 nan 8.190 nan 0.000 0.475 148 E N 4.298 124.506 120.200 0.013 0.000 2.147 148 E HA -0.246 4.103 4.350 -0.001 0.000 0.199 148 E C 1.706 178.313 176.600 0.011 0.000 1.005 148 E CA 1.811 58.222 56.400 0.018 0.000 0.810 148 E CB -0.104 29.610 29.700 0.022 0.000 0.736 148 E HN 0.733 nan 8.360 nan 0.000 0.460 149 N N -0.387 118.316 118.700 0.006 0.000 2.313 149 N HA -0.026 4.714 4.740 -0.001 0.000 0.207 149 N C -0.535 174.975 175.510 -0.001 0.000 1.141 149 N CA 0.046 53.097 53.050 0.003 0.000 0.830 149 N CB 0.271 38.758 38.487 0.001 0.000 1.008 149 N HN 0.033 nan 8.380 nan 0.000 0.481 150 T N -0.218 114.335 114.554 -0.002 0.000 2.928 150 T HA 0.126 4.476 4.350 -0.001 0.000 0.284 150 T C 0.745 175.443 174.700 -0.004 0.000 1.008 150 T CA -0.714 61.383 62.100 -0.006 0.000 1.057 150 T CB 1.226 70.088 68.868 -0.011 0.000 1.018 150 T HN 0.143 nan 8.240 nan 0.000 0.493 151 D N 1.662 122.059 120.400 -0.006 0.000 2.240 151 D HA 0.091 4.731 4.640 -0.001 0.000 0.206 151 D C 0.565 176.861 176.300 -0.006 0.000 0.963 151 D CA 0.532 54.529 54.000 -0.005 0.000 0.863 151 D CB -0.331 40.466 40.800 -0.006 0.000 0.973 151 D HN 0.501 nan 8.370 nan 0.000 0.501 152 T N 0.793 115.341 114.554 -0.010 0.000 2.885 152 T HA 0.332 4.682 4.350 -0.001 0.000 0.285 152 T C -0.142 174.550 174.700 -0.014 0.000 1.019 152 T CA -0.939 61.154 62.100 -0.012 0.000 1.010 152 T CB 1.344 70.203 68.868 -0.014 0.000 1.022 152 T HN -0.136 nan 8.240 nan 0.000 0.466 153 N N 3.268 121.960 118.700 -0.014 0.000 2.411 153 N HA 0.068 4.808 4.740 -0.001 0.000 0.261 153 N C 0.276 175.769 175.510 -0.028 0.000 1.248 153 N CA 0.033 53.072 53.050 -0.018 0.000 0.885 153 N CB 0.414 38.891 38.487 -0.016 0.000 1.062 153 N HN 0.743 nan 8.380 nan 0.000 0.471 154 D N -0.592 119.787 120.400 -0.035 0.000 2.501 154 D HA 0.249 4.889 4.640 -0.001 0.000 0.224 154 D C 0.322 176.581 176.300 -0.069 0.000 1.202 154 D CA -0.545 53.426 54.000 -0.049 0.000 0.829 154 D CB 0.058 40.828 40.800 -0.049 0.000 1.023 154 D HN 0.422 nan 8.370 nan 0.000 0.499 155 G N -0.317 108.445 108.800 -0.064 0.000 2.742 155 G HA2 0.498 4.458 3.960 -0.001 0.000 0.296 155 G HA3 0.498 4.458 3.960 -0.001 0.000 0.296 155 G C -1.416 173.441 174.900 -0.070 0.000 1.436 155 G CA -1.103 43.946 45.100 -0.086 0.000 0.928 155 G HN -0.025 nan 8.290 nan 0.000 0.520 156 K N 1.106 121.457 120.400 -0.081 0.000 2.334 156 K HA 0.400 4.719 4.320 -0.001 0.000 0.265 156 K C -0.843 175.714 176.600 -0.072 0.000 1.039 156 K CA -0.654 55.593 56.287 -0.066 0.000 0.920 156 K CB 2.155 34.619 32.500 -0.061 0.000 1.160 156 K HN 0.292 nan 8.250 nan 0.000 0.451 157 L N 2.648 123.841 121.223 -0.050 0.000 2.265 157 L HA 0.277 4.617 4.340 -0.001 0.000 0.288 157 L C -0.651 176.214 176.870 -0.007 0.000 1.058 157 L CA 0.376 55.195 54.840 -0.036 0.000 0.809 157 L CB 1.416 43.471 42.059 -0.005 0.000 1.179 157 L HN 0.464 nan 8.230 nan 0.000 0.429 158 T N 6.814 121.381 114.554 0.022 0.000 2.743 158 T HA 0.551 4.901 4.350 -0.001 0.000 0.292 158 T C -0.879 173.924 174.700 0.171 0.000 0.972 158 T CA -0.112 62.035 62.100 0.078 0.000 0.967 158 T CB 0.570 69.515 68.868 0.127 0.000 0.926 158 T HN 0.467 nan 8.240 nan 0.000 0.459 159 L N 5.520 126.848 121.223 0.176 0.000 2.406 159 L HA 0.727 5.067 4.340 -0.001 0.000 0.272 159 L C -1.337 175.722 176.870 0.316 0.000 0.980 159 L CA -0.602 54.398 54.840 0.267 0.000 0.831 159 L CB 1.739 43.940 42.059 0.237 0.000 1.253 159 L HN 0.404 nan 8.230 nan 0.000 0.406 160 V N 6.187 126.316 119.914 0.359 0.000 2.487 160 V HA 0.536 4.656 4.120 -0.001 0.000 0.298 160 V C -0.389 175.823 176.094 0.196 0.000 1.028 160 V CA -0.543 61.937 62.300 0.301 0.000 0.860 160 V CB 1.650 33.613 31.823 0.233 0.000 0.991 160 V HN 0.600 nan 8.190 nan 0.000 0.427 161 L N 5.202 126.504 121.223 0.130 0.000 2.325 161 L HA 0.723 5.063 4.340 -0.001 0.000 0.281 161 L C -0.848 176.086 176.870 0.106 0.000 1.004 161 L CA -0.735 54.161 54.840 0.093 0.000 0.823 161 L CB 2.078 44.228 42.059 0.153 0.000 1.236 161 L HN 0.366 nan 8.230 nan 0.000 0.415 162 V N 3.119 123.069 119.914 0.061 0.000 2.487 162 V HA 0.287 4.406 4.120 -0.001 0.000 0.298 162 V C 0.045 176.142 176.094 0.004 0.000 1.028 162 V CA -0.986 61.354 62.300 0.065 0.000 0.860 162 V CB 2.061 33.861 31.823 -0.037 0.000 0.991 162 V HN 0.625 nan 8.190 nan 0.000 0.427 163 K N 3.543 123.932 120.400 -0.019 0.000 2.412 163 K HA 0.172 4.491 4.320 -0.001 0.000 0.284 163 K C -0.239 176.277 176.600 -0.140 0.000 1.046 163 K CA 0.100 56.268 56.287 -0.197 0.000 0.999 163 K CB 0.193 32.469 32.500 -0.373 0.000 0.941 163 K HN 0.548 nan 8.250 nan 0.000 0.474 164 N N 2.594 121.212 118.700 -0.137 0.000 2.690 164 N HA 0.186 4.926 4.740 -0.001 0.000 0.255 164 N C 0.126 175.579 175.510 -0.096 0.000 1.195 164 N CA 0.656 53.641 53.050 -0.108 0.000 0.790 164 N CB 0.883 39.307 38.487 -0.104 0.000 1.216 164 N HN 0.766 nan 8.380 nan 0.000 0.528 165 G N 2.511 111.258 108.800 -0.090 0.000 2.651 165 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.315 165 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.315 165 G C 0.931 175.785 174.900 -0.077 0.000 1.258 165 G CA 0.369 45.424 45.100 -0.075 0.000 1.002 165 G HN 0.784 nan 8.290 nan 0.000 0.551 166 G N -0.095 108.672 108.800 -0.055 0.000 2.920 166 G HA2 0.477 4.437 3.960 -0.001 0.000 0.208 166 G HA3 0.477 4.437 3.960 -0.001 0.000 0.208 166 G C 0.602 175.485 174.900 -0.029 0.000 1.159 166 G CA 0.925 46.001 45.100 -0.040 0.000 0.784 166 G HN 0.672 nan 8.290 nan 0.000 0.535 167 L N -0.664 120.526 121.223 -0.055 0.000 2.286 167 L HA 0.608 4.948 4.340 -0.001 0.000 0.265 167 L C -0.458 176.317 176.870 -0.158 0.000 1.012 167 L CA -1.266 53.530 54.840 -0.073 0.000 0.818 167 L CB 2.225 44.243 42.059 -0.069 0.000 1.337 167 L HN -0.282 nan 8.230 nan 0.000 0.438 168 V N 0.893 120.629 119.914 -0.297 0.000 2.427 168 V HA 0.322 4.441 4.120 -0.001 0.000 0.286 168 V C -0.399 175.448 176.094 -0.411 0.000 1.034 168 V CA -0.629 61.438 62.300 -0.388 0.000 0.893 168 V CB 1.559 33.019 31.823 -0.606 0.000 0.982 168 V HN 0.614 nan 8.190 nan 0.000 0.452 169 N N 3.131 121.659 118.700 -0.286 0.000 2.434 169 N HA 0.601 5.341 4.740 -0.001 0.000 0.272 169 N C 0.090 175.371 175.510 -0.382 0.000 1.040 169 N CA 0.063 52.932 53.050 -0.302 0.000 0.956 169 N CB 1.851 40.225 38.487 -0.189 0.000 1.108 169 N HN 0.875 nan 8.380 nan 0.000 0.481 170 G N 0.602 108.977 108.800 -0.707 0.000 2.481 170 G HA2 0.532 4.492 3.960 -0.001 0.000 0.315 170 G HA3 0.532 4.492 3.960 -0.001 0.000 0.315 170 G C -1.911 172.653 174.900 -0.561 0.000 1.231 170 G CA -0.288 44.177 45.100 -1.059 0.000 0.968 170 G HN 0.427 nan 8.290 nan 0.000 0.482 171 Y N 1.189 121.393 120.300 -0.160 0.000 2.362 171 Y HA 0.599 5.148 4.550 -0.001 0.000 0.326 171 Y C -1.617 174.463 175.900 0.300 0.000 1.083 171 Y CA -1.113 57.093 58.100 0.177 0.000 1.073 171 Y CB 2.004 40.576 38.460 0.188 0.000 1.211 171 Y HN 0.634 nan 8.280 nan 0.000 0.433 172 V N 6.440 126.481 119.914 0.211 0.000 2.686 172 V HA 0.879 4.999 4.120 -0.001 0.000 0.306 172 V C -1.514 174.617 176.094 0.062 0.000 1.065 172 V CA 0.288 62.707 62.300 0.199 0.000 0.894 172 V CB 1.950 33.857 31.823 0.139 0.000 1.004 172 V HN 1.024 nan 8.190 nan 0.000 0.424 173 S N 6.384 122.133 115.700 0.082 0.000 2.556 173 S HA 0.856 5.325 4.470 -0.001 0.000 0.271 173 S C -1.640 172.929 174.600 -0.053 0.000 1.135 173 S CA -0.763 57.455 58.200 0.030 0.000 0.858 173 S CB 1.917 65.125 63.200 0.014 0.000 1.114 173 S HN 1.222 nan 8.310 nan 0.000 0.468 174 L N 1.865 122.964 121.223 -0.206 0.000 2.386 174 L HA 0.857 5.197 4.340 -0.001 0.000 0.271 174 L C -1.601 175.128 176.870 -0.235 0.000 0.993 174 L CA -0.485 54.167 54.840 -0.314 0.000 0.819 174 L CB 2.031 43.669 42.059 -0.702 0.000 1.294 174 L HN 0.735 nan 8.230 nan 0.000 0.414 175 V N 3.863 123.674 119.914 -0.172 0.000 2.540 175 V HA 0.735 4.855 4.120 -0.001 0.000 0.302 175 V C 0.564 176.569 176.094 -0.149 0.000 1.035 175 V CA -0.442 61.778 62.300 -0.133 0.000 0.873 175 V CB 1.551 33.330 31.823 -0.074 0.000 0.992 175 V HN 0.916 nan 8.190 nan 0.000 0.428 176 G N 2.430 111.132 108.800 -0.164 0.000 2.415 176 G HA2 0.466 4.425 3.960 -0.001 0.000 0.269 176 G HA3 0.466 4.425 3.960 -0.001 0.000 0.269 176 G C 0.437 175.271 174.900 -0.111 0.000 1.209 176 G CA -0.123 44.877 45.100 -0.166 0.000 0.835 176 G HN 0.518 nan 8.290 nan 0.000 0.534 177 V N 1.416 121.272 119.914 -0.097 0.000 2.854 177 V HA 0.084 4.204 4.120 -0.001 0.000 0.236 177 V C 1.777 177.834 176.094 -0.062 0.000 1.157 177 V CA 1.219 63.477 62.300 -0.069 0.000 1.187 177 V CB -0.081 31.707 31.823 -0.058 0.000 0.949 177 V HN 0.842 nan 8.190 nan 0.000 0.488 178 S N 0.428 116.088 115.700 -0.066 0.000 2.593 178 S HA 0.054 4.523 4.470 -0.001 0.000 0.269 178 S C 0.757 175.320 174.600 -0.061 0.000 1.334 178 S CA -0.127 58.040 58.200 -0.056 0.000 1.015 178 S CB 0.855 64.024 63.200 -0.051 0.000 0.912 178 S HN 0.341 nan 8.310 nan 0.000 0.541 179 D N 1.640 122.011 120.400 -0.047 0.000 2.149 179 D HA -0.054 4.586 4.640 -0.001 0.000 0.198 179 D C 1.971 178.237 176.300 -0.056 0.000 0.990 179 D CA 1.850 55.823 54.000 -0.045 0.000 0.839 179 D CB -0.872 39.910 40.800 -0.031 0.000 0.948 179 D HN 0.744 nan 8.370 nan 0.000 0.460 180 T N 0.190 114.711 114.554 -0.055 0.000 2.708 180 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 180 T C 2.256 176.902 174.700 -0.090 0.000 1.037 180 T CA 0.923 62.988 62.100 -0.059 0.000 1.146 180 T CB -0.480 68.359 68.868 -0.047 0.000 0.865 180 T HN -0.015 nan 8.240 nan 0.000 0.435 181 V N 2.560 122.407 119.914 -0.111 0.000 2.343 181 V HA -0.130 3.990 4.120 -0.001 0.000 0.247 181 V C 1.940 177.894 176.094 -0.233 0.000 1.051 181 V CA 1.426 63.623 62.300 -0.172 0.000 1.036 181 V CB -0.554 31.167 31.823 -0.170 0.000 0.654 181 V HN 0.473 nan 8.190 nan 0.000 0.451 182 N N -0.197 118.399 118.700 -0.173 0.000 2.434 182 N HA 0.001 4.741 4.740 -0.001 0.000 0.196 182 N C 1.339 176.775 175.510 -0.123 0.000 1.183 182 N CA 0.428 53.377 53.050 -0.169 0.000 0.849 182 N CB 0.379 38.805 38.487 -0.101 0.000 0.992 182 N HN 0.621 nan 8.380 nan 0.000 0.460 183 Q N -0.849 118.882 119.800 -0.116 0.000 2.164 183 Q HA 0.310 4.650 4.340 -0.001 0.000 0.226 183 Q C 1.516 177.483 176.000 -0.055 0.000 0.813 183 Q CA -0.176 55.590 55.803 -0.062 0.000 0.978 183 Q CB 0.539 29.254 28.738 -0.038 0.000 1.149 183 Q HN 0.278 nan 8.270 nan 0.000 0.489 184 M N -0.185 119.340 119.600 -0.124 0.000 2.149 184 M HA -0.115 4.364 4.480 -0.001 0.000 0.261 184 M C 0.614 176.983 176.300 0.116 0.000 1.064 184 M CA 1.443 56.703 55.300 -0.068 0.000 1.102 184 M CB -0.032 32.460 32.600 -0.179 0.000 1.369 184 M HN 0.148 nan 8.290 nan 0.000 0.408 185 F N -0.064 119.798 119.950 -0.148 0.000 2.769 185 F HA 0.053 4.579 4.527 -0.001 0.000 0.304 185 F C 2.132 177.877 175.800 -0.092 0.000 1.158 185 F CA 0.464 58.361 58.000 -0.172 0.000 1.398 185 F CB -1.616 37.170 39.000 -0.356 0.000 1.094 185 F HN 0.051 nan 8.300 nan 0.000 0.553 186 T N -0.318 114.303 114.554 0.110 0.000 3.113 186 T HA 0.017 4.367 4.350 -0.001 0.000 0.256 186 T C 0.963 175.686 174.700 0.038 0.000 1.131 186 T CA 0.617 62.752 62.100 0.057 0.000 1.074 186 T CB 0.033 68.919 68.868 0.030 0.000 0.944 186 T HN 0.235 nan 8.240 nan 0.000 0.516 187 Q N 0.356 120.185 119.800 0.047 0.000 2.378 187 Q HA 0.345 4.684 4.340 -0.001 0.000 0.276 187 Q C 0.703 176.706 176.000 0.004 0.000 1.083 187 Q CA -0.690 55.126 55.803 0.023 0.000 0.856 187 Q CB 1.510 30.262 28.738 0.024 0.000 1.383 187 Q HN 0.261 nan 8.270 nan 0.000 0.458 188 K N -1.086 119.306 120.400 -0.012 0.000 2.418 188 K HA 0.060 4.380 4.320 -0.001 0.000 0.195 188 K C 0.536 177.109 176.600 -0.045 0.000 1.035 188 K CA 0.430 56.696 56.287 -0.035 0.000 1.003 188 K CB 0.294 32.777 32.500 -0.028 0.000 0.793 188 K HN 0.409 nan 8.250 nan 0.000 0.494 189 S N -0.037 115.650 115.700 -0.021 0.000 2.548 189 S HA 0.810 5.280 4.470 -0.001 0.000 0.286 189 S C -0.893 173.722 174.600 0.024 0.000 1.098 189 S CA -0.524 57.668 58.200 -0.014 0.000 0.930 189 S CB 2.355 65.548 63.200 -0.010 0.000 1.070 189 S HN 0.359 nan 8.310 nan 0.000 0.480 190 A N 0.882 123.729 122.820 0.045 0.000 2.597 190 A HA 0.825 5.144 4.320 -0.001 0.000 0.292 190 A C -0.686 176.965 177.584 0.112 0.000 1.057 190 A CA -0.513 51.585 52.037 0.102 0.000 0.674 190 A CB 1.323 20.453 19.000 0.217 0.000 1.278 190 A HN 1.329 nan 8.150 nan 0.000 0.416 191 T N 1.031 115.649 114.554 0.107 0.000 3.071 191 T HA 0.636 4.986 4.350 -0.001 0.000 0.311 191 T C -1.538 173.235 174.700 0.121 0.000 1.042 191 T CA -0.203 61.966 62.100 0.114 0.000 1.028 191 T CB 0.273 69.187 68.868 0.075 0.000 1.068 191 T HN 0.602 nan 8.240 nan 0.000 0.451 192 I N 4.247 124.930 120.570 0.188 0.000 2.436 192 I HA 0.480 4.649 4.170 -0.001 0.000 0.289 192 I C -0.282 176.005 176.117 0.284 0.000 1.010 192 I CA -0.688 60.730 61.300 0.197 0.000 1.098 192 I CB 2.109 40.205 38.000 0.160 0.000 1.266 192 I HN 0.497 nan 8.210 nan 0.000 0.434 193 Q N 7.091 127.010 119.800 0.199 0.000 2.310 193 Q HA 0.605 4.945 4.340 -0.001 0.000 0.270 193 Q C -1.857 174.248 176.000 0.175 0.000 1.025 193 Q CA -0.677 55.232 55.803 0.176 0.000 0.772 193 Q CB 2.093 30.891 28.738 0.100 0.000 1.253 193 Q HN 0.611 nan 8.270 nan 0.000 0.450 194 L N 4.086 125.444 121.223 0.225 0.000 2.319 194 L HA 0.601 4.941 4.340 -0.001 0.000 0.281 194 L C -0.473 176.456 176.870 0.098 0.000 1.005 194 L CA -0.639 54.320 54.840 0.198 0.000 0.828 194 L CB 1.657 43.906 42.059 0.316 0.000 1.227 194 L HN 0.468 nan 8.230 nan 0.000 0.415 195 R N 4.497 124.990 120.500 -0.011 0.000 2.255 195 R HA 0.644 4.984 4.340 -0.001 0.000 0.326 195 R C -1.055 175.045 176.300 -0.333 0.000 0.986 195 R CA -0.560 55.404 56.100 -0.227 0.000 0.847 195 R CB 1.509 31.669 30.300 -0.232 0.000 1.111 195 R HN 0.498 nan 8.270 nan 0.000 0.452 196 L N 4.154 125.130 121.223 -0.411 0.000 2.307 196 L HA 0.502 4.842 4.340 -0.001 0.000 0.284 196 L C -0.886 175.580 176.870 -0.673 0.000 1.023 196 L CA -0.949 53.636 54.840 -0.427 0.000 0.810 196 L CB 0.755 42.721 42.059 -0.154 0.000 1.231 196 L HN 0.496 nan 8.230 nan 0.000 0.423 197 Y N 2.204 122.286 120.300 -0.365 0.000 2.393 197 Y HA 0.613 5.163 4.550 -0.000 0.000 0.341 197 Y C -0.443 175.203 175.900 -0.424 0.000 0.988 197 Y CA -0.627 57.349 58.100 -0.206 0.000 1.078 197 Y CB 1.956 40.380 38.460 -0.061 0.000 1.203 197 Y HN 0.279 nan 8.280 nan 0.000 0.453 198 F N 1.508 121.650 119.950 0.322 0.000 2.551 198 F HA 0.354 4.881 4.527 -0.001 0.000 0.316 198 F C 0.033 175.995 175.800 0.271 0.000 1.089 198 F CA -1.297 56.872 58.000 0.281 0.000 0.915 198 F CB 1.382 40.566 39.000 0.307 0.000 1.186 198 F HN 0.519 nan 8.300 nan 0.000 0.456 199 D N -0.346 120.279 120.400 0.375 0.000 2.398 199 D HA 0.082 4.722 4.640 -0.001 0.000 0.264 199 D C 1.178 177.667 176.300 0.316 0.000 1.263 199 D CA -0.101 54.050 54.000 0.251 0.000 1.037 199 D CB 0.066 40.966 40.800 0.167 0.000 1.101 199 D HN 0.418 nan 8.370 nan 0.000 0.551 200 S N -1.777 114.045 115.700 0.203 0.000 2.515 200 S HA -0.061 4.409 4.470 -0.001 0.000 0.231 200 S C 1.454 176.229 174.600 0.292 0.000 0.987 200 S CA 0.351 58.684 58.200 0.223 0.000 0.936 200 S CB -0.431 62.830 63.200 0.102 0.000 0.766 200 S HN 0.343 nan 8.310 nan 0.000 0.528 201 S N 0.407 116.253 115.700 0.243 0.000 2.556 201 S HA 0.462 4.932 4.470 -0.001 0.000 0.216 201 S C 1.352 176.075 174.600 0.204 0.000 0.970 201 S CA 0.296 58.614 58.200 0.196 0.000 0.912 201 S CB 0.095 63.383 63.200 0.147 0.000 0.790 201 S HN 1.006 nan 8.310 nan 0.000 0.504 202 G N 2.298 111.267 108.800 0.282 0.000 2.136 202 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.242 202 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.242 202 G C -0.283 174.809 174.900 0.320 0.000 0.989 202 G CA -0.397 44.822 45.100 0.197 0.000 0.682 202 G HN 0.445 nan 8.290 nan 0.000 0.522 203 N N -0.098 118.819 118.700 0.361 0.000 2.498 203 N HA 0.484 5.224 4.740 -0.001 0.000 0.287 203 N C 0.219 175.957 175.510 0.379 0.000 1.097 203 N CA -0.617 52.638 53.050 0.341 0.000 0.973 203 N CB 1.758 40.367 38.487 0.204 0.000 1.153 203 N HN 0.272 nan 8.380 nan 0.000 0.472 204 L N 1.902 123.288 121.223 0.271 0.000 2.499 204 L HA 0.126 4.466 4.340 -0.001 0.000 0.273 204 L C -0.370 176.493 176.870 -0.012 0.000 1.195 204 L CA 0.285 55.105 54.840 -0.033 0.000 0.882 204 L CB 0.115 42.152 42.059 -0.038 0.000 1.133 204 L HN 0.390 nan 8.230 nan 0.000 0.483 205 L N 6.435 127.619 121.223 -0.065 0.000 2.302 205 L HA 0.177 4.516 4.340 -0.001 0.000 0.285 205 L C 1.386 178.258 176.870 0.003 0.000 1.090 205 L CA -0.194 54.649 54.840 0.006 0.000 0.866 205 L CB 0.498 42.579 42.059 0.037 0.000 1.244 205 L HN 0.791 nan 8.230 nan 0.000 0.435 206 T N 0.346 114.905 114.554 0.009 0.000 2.746 206 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 206 T C 1.263 175.974 174.700 0.019 0.000 1.039 206 T CA 1.436 63.542 62.100 0.011 0.000 1.142 206 T CB 0.021 68.898 68.868 0.016 0.000 0.866 206 T HN 0.564 nan 8.240 nan 0.000 0.444 207 D N 0.884 121.294 120.400 0.016 0.000 2.144 207 D HA -0.045 4.595 4.640 -0.001 0.000 0.200 207 D C 2.134 178.447 176.300 0.022 0.000 0.978 207 D CA 1.020 55.028 54.000 0.013 0.000 0.833 207 D CB -0.164 40.636 40.800 0.001 0.000 0.961 207 D HN 0.424 nan 8.370 nan 0.000 0.470 208 E N -0.085 120.132 120.200 0.030 0.000 2.299 208 E HA 0.101 4.450 4.350 -0.001 0.000 0.193 208 E C 0.375 177.091 176.600 0.194 0.000 0.998 208 E CA 0.187 56.615 56.400 0.047 0.000 0.851 208 E CB 0.335 29.991 29.700 -0.074 0.000 0.795 208 E HN -0.039 nan 8.360 nan 0.000 0.492 209 S N 0.188 115.984 115.700 0.160 0.000 2.646 209 S HA 0.203 4.672 4.470 -0.001 0.000 0.276 209 S C 0.543 175.185 174.600 0.070 0.000 1.222 209 S CA -0.648 57.629 58.200 0.128 0.000 1.014 209 S CB 1.150 64.353 63.200 0.006 0.000 0.991 209 S HN 0.122 nan 8.310 nan 0.000 0.533 210 N N 0.072 118.802 118.700 0.050 0.000 2.354 210 N HA 0.047 4.787 4.740 -0.001 0.000 0.179 210 N C 0.065 175.599 175.510 0.040 0.000 1.021 210 N CA 0.216 53.296 53.050 0.049 0.000 0.887 210 N CB -0.063 38.462 38.487 0.063 0.000 0.974 210 N HN 0.363 nan 8.380 nan 0.000 0.437 211 L N 1.306 122.550 121.223 0.035 0.000 2.361 211 L HA 0.134 4.474 4.340 -0.001 0.000 0.278 211 L C 0.490 177.371 176.870 0.018 0.000 1.113 211 L CA 0.338 55.198 54.840 0.034 0.000 0.849 211 L CB 0.728 42.817 42.059 0.050 0.000 1.155 211 L HN -0.091 nan 8.230 nan 0.000 0.452 212 K N 5.726 126.137 120.400 0.019 0.000 2.358 212 K HA 0.385 4.705 4.320 -0.001 0.000 0.200 212 K C -0.340 176.271 176.600 0.017 0.000 1.030 212 K CA 0.322 56.619 56.287 0.016 0.000 1.097 212 K CB 0.354 32.862 32.500 0.012 0.000 0.862 212 K HN 0.531 nan 8.250 nan 0.000 0.534 213 I N 2.900 123.483 120.570 0.022 0.000 2.436 213 I HA 0.234 4.404 4.170 -0.001 0.000 0.289 213 I C -2.477 173.667 176.117 0.046 0.000 1.010 213 I CA -2.479 58.838 61.300 0.027 0.000 1.098 213 I CB 1.991 40.001 38.000 0.017 0.000 1.266 213 I HN -0.261 nan 8.210 nan 0.000 0.434 214 P HA 0.133 nan 4.420 nan 0.000 0.266 214 P C -0.362 177.001 177.300 0.105 0.000 1.195 214 P CA -0.092 63.059 63.100 0.084 0.000 0.768 214 P CB 0.467 32.215 31.700 0.080 0.000 0.838 215 L N 2.463 123.776 121.223 0.150 0.000 2.476 215 L HA 0.315 4.654 4.340 -0.001 0.000 0.264 215 L C 1.174 178.124 176.870 0.134 0.000 1.224 215 L CA 0.203 55.139 54.840 0.160 0.000 0.821 215 L CB -0.104 42.070 42.059 0.191 0.000 1.101 215 L HN 0.492 nan 8.230 nan 0.000 0.488 216 K N -0.350 120.150 120.400 0.167 0.000 2.533 216 K HA 0.424 4.744 4.320 -0.001 0.000 0.272 216 K C -1.434 175.222 176.600 0.094 0.000 0.985 216 K CA -1.015 55.353 56.287 0.135 0.000 0.876 216 K CB 1.311 33.909 32.500 0.164 0.000 1.452 216 K HN 0.306 nan 8.250 nan 0.000 0.439 217 N N 1.264 119.963 118.700 -0.003 0.000 2.467 217 N HA 0.036 4.776 4.740 -0.001 0.000 0.262 217 N C 0.422 175.840 175.510 -0.154 0.000 1.234 217 N CA -0.253 52.716 53.050 -0.135 0.000 0.952 217 N CB 1.504 39.946 38.487 -0.075 0.000 1.158 217 N HN 0.687 nan 8.380 nan 0.000 0.463 218 K N 0.307 120.459 120.400 -0.414 0.000 2.103 218 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 218 K C 0.198 176.725 176.600 -0.121 0.000 1.052 218 K CA 0.595 56.601 56.287 -0.468 0.000 0.945 218 K CB 0.006 32.014 32.500 -0.819 0.000 0.722 218 K HN 0.592 nan 8.250 nan 0.000 0.443 219 S N 0.350 115.990 115.700 -0.100 0.000 2.681 219 S HA 0.422 4.892 4.470 -0.001 0.000 0.313 219 S C -0.068 174.536 174.600 0.007 0.000 1.137 219 S CA -0.496 57.684 58.200 -0.033 0.000 1.045 219 S CB 0.897 64.075 63.200 -0.037 0.000 1.208 219 S HN 0.343 nan 8.310 nan 0.000 0.523 230 S N 1.429 117.224 115.700 0.158 0.000 2.571 230 S HA -0.058 4.411 4.470 -0.001 0.000 0.245 230 S C 1.701 176.404 174.600 0.172 0.000 0.976 230 S CA 0.980 59.322 58.200 0.236 0.000 0.954 230 S CB -0.163 63.107 63.200 0.116 0.000 0.756 230 S HN 0.661 nan 8.310 nan 0.000 0.535 231 K N 1.838 122.282 120.400 0.073 0.000 2.113 231 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 231 K C 1.950 178.484 176.600 -0.110 0.000 1.047 231 K CA 1.338 57.598 56.287 -0.045 0.000 0.928 231 K CB -0.306 32.214 32.500 0.034 0.000 0.716 231 K HN 0.396 nan 8.250 nan 0.000 0.446 232 A N -0.302 122.474 122.820 -0.073 0.000 2.209 232 A HA -0.010 4.310 4.320 -0.001 0.000 0.212 232 A C 1.296 178.702 177.584 -0.296 0.000 1.158 232 A CA 0.624 52.539 52.037 -0.204 0.000 0.742 232 A CB -0.366 18.463 19.000 -0.284 0.000 0.790 232 A HN 0.339 nan 8.150 nan 0.000 0.472 233 F N -0.910 118.969 119.950 -0.119 0.000 2.749 233 F HA 0.249 4.776 4.527 -0.001 0.000 0.300 233 F C 1.024 176.783 175.800 -0.068 0.000 1.103 233 F CA -0.058 57.890 58.000 -0.087 0.000 1.342 233 F CB 0.098 39.045 39.000 -0.089 0.000 1.098 233 F HN 0.046 nan 8.300 nan 0.000 0.586 234 M N 2.203 121.746 119.600 -0.095 0.000 2.255 234 M HA 0.221 4.701 4.480 -0.001 0.000 0.336 234 M C -2.329 173.914 176.300 -0.094 0.000 1.135 234 M CA -2.237 52.871 55.300 -0.321 0.000 1.145 234 M CB -0.108 31.871 32.600 -1.035 0.000 1.473 234 M HN -0.258 nan 8.290 nan 0.000 0.462 235 P HA 0.021 nan 4.420 nan 0.000 0.267 235 P C -0.202 177.167 177.300 0.114 0.000 1.205 235 P CA -0.067 62.902 63.100 -0.218 0.000 0.765 235 P CB 0.340 31.662 31.700 -0.630 0.000 0.828 236 S N 2.469 118.310 115.700 0.236 0.000 2.537 236 S HA 0.019 4.489 4.470 -0.001 0.000 0.286 236 S C 1.349 176.032 174.600 0.139 0.000 1.299 236 S CA 0.092 58.386 58.200 0.157 0.000 1.067 236 S CB -0.428 62.800 63.200 0.047 0.000 0.864 236 S HN 0.429 nan 8.310 nan 0.000 0.494 237 T N 4.630 119.287 114.554 0.171 0.000 3.055 237 T HA -0.026 4.324 4.350 -0.001 0.000 0.265 237 T C 1.710 176.432 174.700 0.037 0.000 1.111 237 T CA 1.516 63.690 62.100 0.122 0.000 1.118 237 T CB -0.218 68.758 68.868 0.181 0.000 0.909 237 T HN 0.765 nan 8.240 nan 0.000 0.501 238 T N 1.522 116.076 114.554 0.000 0.000 2.809 238 T HA 0.125 4.475 4.350 -0.001 0.000 0.260 238 T C 2.407 177.022 174.700 -0.142 0.000 1.039 238 T CA 0.944 63.016 62.100 -0.047 0.000 1.141 238 T CB -0.324 68.521 68.868 -0.037 0.000 0.869 238 T HN 0.374 nan 8.240 nan 0.000 0.437 239 A N 0.679 123.329 122.820 -0.283 0.000 1.929 239 A HA 0.090 4.410 4.320 -0.001 0.000 0.216 239 A C 0.253 177.418 177.584 -0.698 0.000 1.176 239 A CA 0.814 52.502 52.037 -0.582 0.000 0.628 239 A CB -0.395 18.056 19.000 -0.915 0.000 0.816 239 A HN 0.596 nan 8.150 nan 0.000 0.444 240 Y N 0.212 120.467 120.300 -0.075 0.000 2.787 240 Y HA 0.393 4.943 4.550 -0.001 0.000 0.352 240 Y C -2.739 173.044 175.900 -0.195 0.000 1.027 240 Y CA -3.763 54.249 58.100 -0.147 0.000 1.219 240 Y CB 0.499 38.829 38.460 -0.216 0.000 1.110 240 Y HN 0.133 nan 8.280 nan 0.000 0.614 241 P HA 0.170 nan 4.420 nan 0.000 0.279 241 P C -0.556 176.680 177.300 -0.106 0.000 1.252 241 P CA -0.426 62.651 63.100 -0.040 0.000 0.811 241 P CB 1.095 32.805 31.700 0.017 0.000 1.035 242 F N 1.255 121.212 119.950 0.012 0.000 2.495 242 F HA 0.131 4.658 4.527 -0.001 0.000 0.365 242 F C 1.517 177.320 175.800 0.005 0.000 1.090 242 F CA 0.571 58.573 58.000 0.004 0.000 1.235 242 F CB -0.105 38.892 39.000 -0.006 0.000 1.119 242 F HN 0.146 nan 8.300 nan 0.000 0.562 243 N N 0.416 119.212 118.700 0.160 0.000 2.502 243 N HA 0.291 5.031 4.740 -0.001 0.000 0.280 243 N C 0.852 176.418 175.510 0.094 0.000 1.223 243 N CA 0.076 53.185 53.050 0.100 0.000 0.966 243 N CB 1.446 39.974 38.487 0.067 0.000 1.203 243 N HN 0.656 nan 8.380 nan 0.000 0.565 244 T N -5.083 109.510 114.554 0.065 0.000 2.966 244 T HA 0.175 4.525 4.350 -0.001 0.000 0.254 244 T C 0.849 175.575 174.700 0.043 0.000 0.961 244 T CA 0.237 62.367 62.100 0.050 0.000 0.915 244 T CB -0.306 68.583 68.868 0.036 0.000 1.186 244 T HN 0.594 nan 8.240 nan 0.000 0.505 245 T N 0.263 114.842 114.554 0.043 0.000 2.934 245 T HA 0.670 5.019 4.350 -0.001 0.000 0.283 245 T C 1.598 176.326 174.700 0.046 0.000 1.005 245 T CA 0.115 62.238 62.100 0.039 0.000 1.041 245 T CB 0.274 69.162 68.868 0.033 0.000 1.042 245 T HN 0.258 nan 8.240 nan 0.000 0.505 246 T N 0.714 115.294 114.554 0.042 0.000 2.624 246 T HA 0.184 4.534 4.350 -0.001 0.000 0.268 246 T C 1.729 176.466 174.700 0.060 0.000 1.041 246 T CA 2.683 64.812 62.100 0.048 0.000 1.159 246 T CB -1.164 67.726 68.868 0.035 0.000 0.863 246 T HN 1.208 nan 8.240 nan 0.000 0.434 247 R N 2.853 123.383 120.500 0.050 0.000 2.903 247 R HA 0.320 4.660 4.340 -0.001 0.000 0.315 247 R C 0.410 176.755 176.300 0.075 0.000 1.219 247 R CA 0.750 56.884 56.100 0.056 0.000 0.977 247 R CB -1.451 28.875 30.300 0.042 0.000 1.042 247 R HN 0.863 nan 8.270 nan 0.000 0.466 248 D N -0.347 120.120 120.400 0.112 0.000 2.623 248 D HA 0.089 4.729 4.640 -0.001 0.000 0.252 248 D C 0.753 177.187 176.300 0.223 0.000 1.294 248 D CA 0.106 54.187 54.000 0.135 0.000 0.824 248 D CB 0.266 41.142 40.800 0.126 0.000 1.070 248 D HN 0.225 nan 8.370 nan 0.000 0.487 249 S N 0.654 116.467 115.700 0.188 0.000 2.402 249 S HA -0.185 4.285 4.470 -0.001 0.000 0.233 249 S C 1.450 176.196 174.600 0.242 0.000 1.030 249 S CA 1.158 59.487 58.200 0.215 0.000 1.003 249 S CB -0.116 63.150 63.200 0.110 0.000 0.813 249 S HN 0.417 nan 8.310 nan 0.000 0.477 250 E N 0.500 120.799 120.200 0.166 0.000 2.502 250 E HA 0.056 4.406 4.350 -0.001 0.000 0.194 250 E C 0.718 177.419 176.600 0.168 0.000 1.062 250 E CA 0.094 56.584 56.400 0.149 0.000 0.867 250 E CB -0.001 29.761 29.700 0.104 0.000 0.888 250 E HN 0.409 nan 8.360 nan 0.000 0.510 251 N N -0.623 118.135 118.700 0.097 0.000 2.336 251 N HA 0.036 4.775 4.740 -0.001 0.000 0.189 251 N C -0.947 174.355 175.510 -0.347 0.000 1.113 251 N CA 0.223 53.214 53.050 -0.099 0.000 0.858 251 N CB 0.395 38.741 38.487 -0.235 0.000 0.970 251 N HN 0.078 nan 8.380 nan 0.000 0.471 252 Y N 0.154 120.352 120.300 -0.170 0.000 2.360 252 Y HA 0.493 5.042 4.550 -0.001 0.000 0.337 252 Y C 0.055 175.708 175.900 -0.411 0.000 1.039 252 Y CA -0.823 57.062 58.100 -0.359 0.000 1.109 252 Y CB 1.305 39.533 38.460 -0.387 0.000 1.201 252 Y HN -0.188 nan 8.280 nan 0.000 0.458 253 I N 3.501 123.871 120.570 -0.332 0.000 2.412 253 I HA 0.361 4.531 4.170 -0.001 0.000 0.296 253 I C -0.789 175.112 176.117 -0.361 0.000 0.987 253 I CA -0.542 60.624 61.300 -0.224 0.000 1.180 253 I CB 1.274 39.237 38.000 -0.060 0.000 1.340 253 I HN 0.646 nan 8.210 nan 0.000 0.455 254 H N 2.972 122.091 119.070 0.082 0.000 2.690 254 H HA 0.842 5.397 4.556 -0.001 0.000 0.368 254 H C 0.046 175.404 175.328 0.051 0.000 1.150 254 H CA -0.651 55.397 56.048 0.000 0.000 1.174 254 H CB 2.208 31.957 29.762 -0.021 0.000 1.684 254 H HN 0.780 nan 8.280 nan 0.000 0.538 255 G N 0.686 109.499 108.800 0.022 0.000 2.490 255 G HA2 0.445 4.405 3.960 -0.001 0.000 0.308 255 G HA3 0.445 4.405 3.960 -0.001 0.000 0.308 255 G C -1.831 172.943 174.900 -0.209 0.000 1.286 255 G CA -0.729 44.385 45.100 0.024 0.000 0.825 255 G HN 0.508 nan 8.290 nan 0.000 0.479 256 I N 0.535 121.034 120.570 -0.118 0.000 2.533 256 I HA 0.478 4.648 4.170 -0.001 0.000 0.290 256 I C 0.313 176.290 176.117 -0.234 0.000 1.056 256 I CA -0.821 60.334 61.300 -0.242 0.000 1.057 256 I CB 1.903 39.772 38.000 -0.220 0.000 1.240 256 I HN 0.920 nan 8.210 nan 0.000 0.423 257 C N 3.116 122.214 119.300 -0.337 0.000 3.157 257 C HA 0.791 5.250 4.460 -0.001 0.000 0.368 257 C C -1.053 173.650 174.990 -0.477 0.000 1.623 257 C CA -0.925 57.973 59.018 -0.201 0.000 1.530 257 C CB 1.438 29.229 27.740 0.083 0.000 2.152 257 C HN 0.647 nan 8.230 nan 0.000 0.456 258 Y N -1.227 119.137 120.300 0.106 0.000 2.524 258 Y HA 0.589 5.139 4.550 -0.000 0.000 0.347 258 Y C -0.721 175.272 175.900 0.156 0.000 1.005 258 Y CA -0.612 57.550 58.100 0.103 0.000 1.025 258 Y CB 1.411 39.909 38.460 0.063 0.000 1.275 258 Y HN 0.823 nan 8.280 nan 0.000 0.460 259 Y N 2.938 123.338 120.300 0.167 0.000 2.352 259 Y HA 0.621 5.171 4.550 -0.000 0.000 0.339 259 Y C -0.886 175.087 175.900 0.122 0.000 0.992 259 Y CA -1.520 56.662 58.100 0.138 0.000 1.100 259 Y CB 1.187 39.719 38.460 0.120 0.000 1.192 259 Y HN 0.649 nan 8.280 nan 0.000 0.458 260 M N 6.350 125.605 119.600 -0.575 0.000 2.084 260 M HA 0.200 4.680 4.480 -0.001 0.000 0.351 260 M C 0.069 175.866 176.300 -0.839 0.000 1.240 260 M CA -0.615 54.383 55.300 -0.504 0.000 1.083 260 M CB 0.932 33.372 32.600 -0.267 0.000 1.593 260 M HN 0.857 nan 8.290 nan 0.000 0.463 261 T N -0.340 113.967 114.554 -0.412 0.000 2.926 261 T HA 0.100 4.449 4.350 -0.001 0.000 0.307 261 T C 1.242 175.907 174.700 -0.058 0.000 1.059 261 T CA -0.343 61.672 62.100 -0.142 0.000 1.122 261 T CB 0.842 69.767 68.868 0.096 0.000 0.972 261 T HN 0.769 nan 8.240 nan 0.000 0.545 262 S N 1.651 117.388 115.700 0.061 0.000 2.453 262 S HA -0.125 4.345 4.470 -0.001 0.000 0.231 262 S C 1.607 176.261 174.600 0.089 0.000 1.005 262 S CA 0.319 58.558 58.200 0.065 0.000 0.949 262 S CB -0.910 62.357 63.200 0.112 0.000 0.774 262 S HN 0.840 nan 8.310 nan 0.000 0.510 263 Y N 3.652 123.958 120.300 0.010 0.000 2.177 263 Y HA 0.082 4.632 4.550 -0.000 0.000 0.291 263 Y C 1.330 177.230 175.900 -0.001 0.000 1.117 263 Y CA 1.772 59.879 58.100 0.012 0.000 1.114 263 Y CB -0.117 38.357 38.460 0.024 0.000 1.017 263 Y HN 0.444 nan 8.280 nan 0.000 0.505 264 D N -1.613 118.653 120.400 -0.223 0.000 2.540 264 D HA 0.123 4.763 4.640 -0.001 0.000 0.229 264 D C 0.112 176.342 176.300 -0.117 0.000 1.250 264 D CA -0.187 53.631 54.000 -0.303 0.000 0.817 264 D CB -0.260 40.353 40.800 -0.311 0.000 1.060 264 D HN 0.388 nan 8.370 nan 0.000 0.508 265 R N -0.560 119.898 120.500 -0.071 0.000 3.770 265 R HA -0.145 4.195 4.340 -0.001 0.000 0.305 265 R C 0.394 176.661 176.300 -0.054 0.000 1.184 265 R CA 0.778 56.833 56.100 -0.075 0.000 0.823 265 R CB -2.770 27.482 30.300 -0.079 0.000 1.285 265 R HN 0.462 nan 8.270 nan 0.000 0.499 266 S N 0.930 116.621 115.700 -0.014 0.000 2.560 266 S HA 0.360 4.829 4.470 -0.001 0.000 0.284 266 S C 0.383 174.986 174.600 0.005 0.000 1.327 266 S CA -0.055 58.151 58.200 0.011 0.000 1.055 266 S CB 0.427 63.662 63.200 0.059 0.000 0.868 266 S HN 0.177 nan 8.310 nan 0.000 0.506 267 L N 4.192 125.429 121.223 0.023 0.000 2.278 267 L HA 0.377 4.717 4.340 -0.001 0.000 0.287 267 L C -0.178 176.787 176.870 0.157 0.000 1.072 267 L CA -0.352 54.532 54.840 0.074 0.000 0.819 267 L CB 1.015 43.084 42.059 0.016 0.000 1.176 267 L HN 0.453 nan 8.230 nan 0.000 0.435 268 V N 6.800 126.827 119.914 0.189 0.000 2.370 268 V HA 0.406 4.525 4.120 -0.001 0.000 0.283 268 V C -2.075 174.100 176.094 0.135 0.000 1.023 268 V CA -1.794 60.596 62.300 0.149 0.000 0.857 268 V CB 1.556 33.444 31.823 0.108 0.000 0.985 268 V HN 0.617 nan 8.190 nan 0.000 0.443 269 P HA 0.301 nan 4.420 nan 0.000 0.271 269 P C -0.940 176.255 177.300 -0.175 0.000 1.216 269 P CA 0.014 63.015 63.100 -0.164 0.000 0.771 269 P CB 0.487 32.129 31.700 -0.096 0.000 0.864 270 L N 3.526 124.611 121.223 -0.231 0.000 2.349 270 L HA 0.377 4.717 4.340 -0.001 0.000 0.278 270 L C 0.308 177.091 176.870 -0.144 0.000 0.996 270 L CA -0.809 53.968 54.840 -0.105 0.000 0.825 270 L CB 1.301 43.395 42.059 0.060 0.000 1.243 270 L HN 0.233 nan 8.230 nan 0.000 0.412 271 N N 3.813 122.442 118.700 -0.119 0.000 2.431 271 N HA 0.190 4.929 4.740 -0.001 0.000 0.265 271 N C -0.630 174.759 175.510 -0.202 0.000 1.184 271 N CA -0.009 52.948 53.050 -0.154 0.000 0.943 271 N CB 1.862 40.279 38.487 -0.116 0.000 1.080 271 N HN 0.412 nan 8.380 nan 0.000 0.477 272 I N 1.428 121.776 120.570 -0.371 0.000 2.404 272 I HA 0.272 4.442 4.170 -0.001 0.000 0.293 272 I C -0.300 175.538 176.117 -0.464 0.000 0.992 272 I CA -0.345 60.589 61.300 -0.611 0.000 1.149 272 I CB 1.162 38.550 38.000 -1.020 0.000 1.315 272 I HN 0.440 nan 8.210 nan 0.000 0.446 273 S N 7.518 123.003 115.700 -0.358 0.000 2.521 273 S HA 0.718 5.188 4.470 -0.001 0.000 0.295 273 S C -0.776 173.642 174.600 -0.303 0.000 1.098 273 S CA -0.742 57.340 58.200 -0.197 0.000 0.999 273 S CB 1.185 64.447 63.200 0.104 0.000 1.034 273 S HN 0.533 nan 8.310 nan 0.000 0.483 274 I N 3.564 123.924 120.570 -0.351 0.000 2.355 274 I HA 0.354 4.524 4.170 -0.001 0.000 0.288 274 I C -0.211 175.584 176.117 -0.537 0.000 0.999 274 I CA -0.496 60.500 61.300 -0.508 0.000 1.163 274 I CB 1.727 39.371 38.000 -0.593 0.000 1.316 274 I HN 0.562 nan 8.210 nan 0.000 0.454 275 M N 7.513 126.748 119.600 -0.608 0.000 2.180 275 M HA 0.499 4.979 4.480 -0.001 0.000 0.350 275 M C -1.347 174.552 176.300 -0.668 0.000 1.125 275 M CA -0.632 54.196 55.300 -0.787 0.000 1.031 275 M CB 1.102 33.209 32.600 -0.822 0.000 1.623 275 M HN 0.471 nan 8.290 nan 0.000 0.451 276 L N 5.747 126.563 121.223 -0.678 0.000 2.309 276 L HA 0.443 4.783 4.340 -0.001 0.000 0.282 276 L C 0.711 177.277 176.870 -0.507 0.000 1.036 276 L CA -0.791 53.672 54.840 -0.628 0.000 0.806 276 L CB 1.057 42.586 42.059 -0.884 0.000 1.220 276 L HN 0.869 nan 8.230 nan 0.000 0.429 277 N N 1.299 119.717 118.700 -0.471 0.000 1.211 277 N HA -0.450 4.289 4.740 -0.001 0.000 0.135 277 N C 1.271 176.412 175.510 -0.615 0.000 0.603 277 N CA 1.534 54.128 53.050 -0.761 0.000 0.964 277 N CB -1.043 36.757 38.487 -1.145 0.000 1.307 277 N HN 0.928 nan 8.380 nan 0.000 0.501 278 S N -0.812 114.481 115.700 -0.678 0.000 1.706 278 S HA -0.336 4.134 4.470 -0.001 0.000 0.229 278 S C 0.228 174.904 174.600 0.126 0.000 0.861 278 S CA 2.398 60.474 58.200 -0.206 0.000 1.488 278 S CB -0.607 62.477 63.200 -0.194 0.000 1.943 278 S HN 0.829 nan 8.310 nan 0.000 0.533 279 R N 1.847 122.470 120.500 0.206 0.000 2.387 279 R HA 0.662 5.002 4.340 -0.001 0.000 0.314 279 R C -0.181 176.428 176.300 0.515 0.000 0.958 279 R CA 0.459 56.753 56.100 0.324 0.000 0.846 279 R CB 1.590 32.008 30.300 0.196 0.000 1.147 279 R HN 0.381 nan 8.270 nan 0.000 0.447 280 T N 2.776 117.493 114.554 0.272 0.000 2.936 280 T HA 0.579 4.928 4.350 -0.001 0.000 0.282 280 T C 0.616 175.269 174.700 -0.079 0.000 1.003 280 T CA -0.668 61.430 62.100 -0.003 0.000 1.005 280 T CB 0.469 69.138 68.868 -0.331 0.000 1.097 280 T HN 0.640 nan 8.240 nan 0.000 0.532 281 I N 0.099 120.532 120.570 -0.228 0.000 3.511 281 I HA 0.546 4.716 4.170 -0.001 0.000 0.321 281 I C -0.374 175.605 176.117 -0.231 0.000 1.459 281 I CA -0.639 60.520 61.300 -0.234 0.000 0.946 281 I CB 0.310 38.127 38.000 -0.305 0.000 1.655 281 I HN 0.519 nan 8.210 nan 0.000 0.645 282 S N 0.410 115.985 115.700 -0.208 0.000 2.675 282 S HA 0.193 4.663 4.470 -0.001 0.000 0.297 282 S C 0.760 175.265 174.600 -0.158 0.000 1.035 282 S CA 0.136 58.236 58.200 -0.167 0.000 0.852 282 S CB 1.056 64.153 63.200 -0.172 0.000 1.051 282 S HN 0.501 nan 8.310 nan 0.000 0.451 283 S N 3.449 119.076 115.700 -0.123 0.000 2.440 283 S HA -0.135 4.334 4.470 -0.001 0.000 0.238 283 S C 1.304 175.840 174.600 -0.107 0.000 1.010 283 S CA 1.588 59.719 58.200 -0.115 0.000 0.972 283 S CB -0.663 62.488 63.200 -0.082 0.000 0.774 283 S HN 0.690 nan 8.310 nan 0.000 0.501 284 N N 1.305 119.951 118.700 -0.089 0.000 2.331 284 N HA 0.089 4.829 4.740 -0.001 0.000 0.180 284 N C 0.042 175.524 175.510 -0.047 0.000 1.019 284 N CA 0.395 53.413 53.050 -0.054 0.000 0.881 284 N CB -0.522 37.944 38.487 -0.036 0.000 0.972 284 N HN 0.317 nan 8.380 nan 0.000 0.435 285 V N 1.224 121.081 119.914 -0.093 0.000 2.479 285 V HA 0.228 4.348 4.120 -0.001 0.000 0.281 285 V C 1.055 177.069 176.094 -0.133 0.000 1.031 285 V CA 0.057 62.329 62.300 -0.046 0.000 1.038 285 V CB 0.928 32.707 31.823 -0.073 0.000 0.981 285 V HN 0.213 nan 8.190 nan 0.000 0.478 286 A N 4.557 127.355 122.820 -0.036 0.000 2.070 286 A HA 0.422 4.742 4.320 -0.001 0.000 0.202 286 A C 0.327 177.711 177.584 -0.332 0.000 1.277 286 A CA 0.413 52.272 52.037 -0.297 0.000 0.872 286 A CB 0.369 19.149 19.000 -0.367 0.000 0.933 286 A HN 0.672 nan 8.150 nan 0.000 0.475 287 Y N -1.919 118.663 120.300 0.469 0.000 2.609 287 Y HA 0.716 5.265 4.550 -0.000 0.000 0.342 287 Y C -0.034 176.180 175.900 0.523 0.000 1.058 287 Y CA -0.819 57.563 58.100 0.469 0.000 1.055 287 Y CB 1.823 40.425 38.460 0.236 0.000 1.292 287 Y HN 0.221 nan 8.280 nan 0.000 0.476 288 A N 1.672 124.754 122.820 0.437 0.000 2.547 288 A HA 0.864 5.184 4.320 -0.001 0.000 0.297 288 A C -1.789 175.779 177.584 -0.027 0.000 1.056 288 A CA -0.592 51.586 52.037 0.234 0.000 0.688 288 A CB 1.105 20.226 19.000 0.203 0.000 1.282 288 A HN 0.651 nan 8.150 nan 0.000 0.400 289 I N 1.417 121.938 120.570 -0.081 0.000 2.478 289 I HA 0.408 4.578 4.170 -0.001 0.000 0.287 289 I C -0.436 175.389 176.117 -0.487 0.000 1.042 289 I CA -0.304 60.796 61.300 -0.333 0.000 1.067 289 I CB 2.154 40.017 38.000 -0.229 0.000 1.233 289 I HN 0.794 nan 8.210 nan 0.000 0.431 290 Q N 6.187 125.619 119.800 -0.614 0.000 2.333 290 Q HA 0.539 4.878 4.340 -0.001 0.000 0.268 290 Q C -1.855 173.753 176.000 -0.654 0.000 1.007 290 Q CA -0.603 54.899 55.803 -0.503 0.000 0.810 290 Q CB 1.679 30.219 28.738 -0.330 0.000 1.264 290 Q HN 0.483 nan 8.270 nan 0.000 0.452 291 F N 2.005 121.813 119.950 -0.237 0.000 2.421 291 F HA 0.414 4.941 4.527 -0.000 0.000 0.337 291 F C 0.174 175.750 175.800 -0.373 0.000 1.105 291 F CA -0.611 57.133 58.000 -0.427 0.000 1.049 291 F CB 1.603 40.316 39.000 -0.478 0.000 1.139 291 F HN 0.503 nan 8.300 nan 0.000 0.479 292 E N 3.809 123.802 120.200 -0.344 0.000 2.260 292 E HA 0.218 4.567 4.350 -0.001 0.000 0.266 292 E C -1.797 174.643 176.600 -0.266 0.000 0.887 292 E CA -0.581 55.727 56.400 -0.152 0.000 0.777 292 E CB 1.160 30.828 29.700 -0.053 0.000 1.205 292 E HN 0.573 nan 8.360 nan 0.000 0.414 293 W N 3.483 124.786 121.300 0.005 0.000 2.469 293 W HA 0.425 5.084 4.660 -0.001 0.000 0.320 293 W C -0.097 176.419 176.519 -0.005 0.000 1.086 293 W CA -0.863 56.471 57.345 -0.019 0.000 1.211 293 W CB 1.562 31.025 29.460 0.005 0.000 1.298 293 W HN 0.413 nan 8.180 nan 0.000 0.525 294 N N 3.206 121.997 118.700 0.151 0.000 2.399 294 N HA 0.248 4.987 4.740 -0.001 0.000 0.284 294 N C -1.390 174.135 175.510 0.025 0.000 1.025 294 N CA -0.649 52.446 53.050 0.076 0.000 0.885 294 N CB 2.643 41.136 38.487 0.010 0.000 1.339 294 N HN 0.223 nan 8.380 nan 0.000 0.487 295 L N 2.924 124.150 121.223 0.006 0.000 2.276 295 L HA 0.396 4.735 4.340 -0.001 0.000 0.286 295 L C -0.068 176.752 176.870 -0.083 0.000 1.061 295 L CA 0.091 54.862 54.840 -0.116 0.000 0.807 295 L CB 0.299 42.199 42.059 -0.264 0.000 1.177 295 L HN 0.528 nan 8.230 nan 0.000 0.429 296 N N 4.595 123.240 118.700 -0.092 0.000 2.707 296 N HA 0.558 5.297 4.740 -0.001 0.000 0.249 296 N C -1.370 174.101 175.510 -0.066 0.000 1.299 296 N CA -0.220 52.791 53.050 -0.066 0.000 0.769 296 N CB 0.892 39.347 38.487 -0.053 0.000 1.236 296 N HN 0.800 nan 8.380 nan 0.000 0.524 297 A N 0.948 123.725 122.820 -0.070 0.000 2.313 297 A HA 0.648 4.967 4.320 -0.001 0.000 0.323 297 A C 0.957 178.518 177.584 -0.039 0.000 1.133 297 A CA -0.254 51.748 52.037 -0.057 0.000 0.847 297 A CB 1.038 19.995 19.000 -0.072 0.000 1.308 297 A HN 0.542 nan 8.150 nan 0.000 0.475 298 K N -0.077 120.306 120.400 -0.027 0.000 2.296 298 K HA 0.195 4.515 4.320 -0.001 0.000 0.200 298 K C 0.475 177.063 176.600 -0.019 0.000 1.048 298 K CA 1.780 58.055 56.287 -0.020 0.000 0.966 298 K CB -0.561 31.931 32.500 -0.013 0.000 0.754 298 K HN 0.939 nan 8.250 nan 0.000 0.466 299 E N -1.099 119.087 120.200 -0.022 0.000 2.412 299 E HA 0.384 4.734 4.350 -0.001 0.000 0.279 299 E C -0.887 175.698 176.600 -0.026 0.000 0.984 299 E CA -0.565 55.822 56.400 -0.021 0.000 0.788 299 E CB 1.331 31.021 29.700 -0.017 0.000 1.277 299 E HN 0.071 nan 8.360 nan 0.000 0.455 300 S N 1.012 116.698 115.700 -0.022 0.000 2.533 300 S HA 0.149 4.618 4.470 -0.001 0.000 0.282 300 S C -1.768 172.829 174.600 -0.004 0.000 1.304 300 S CA -0.802 57.386 58.200 -0.020 0.000 1.063 300 S CB 0.670 63.869 63.200 -0.003 0.000 0.881 300 S HN 0.458 nan 8.310 nan 0.000 0.493 301 P HA -0.010 nan 4.420 nan 0.000 0.216 301 P C 0.154 177.535 177.300 0.136 0.000 1.150 301 P CA 1.343 64.487 63.100 0.073 0.000 0.837 301 P CB 0.148 31.875 31.700 0.045 0.000 0.786 302 E N -1.956 118.314 120.200 0.117 0.000 2.359 302 E HA 0.306 4.656 4.350 -0.001 0.000 0.266 302 E C 0.330 176.958 176.600 0.048 0.000 0.920 302 E CA -0.266 56.200 56.400 0.111 0.000 0.788 302 E CB 1.646 31.444 29.700 0.163 0.000 1.279 302 E HN -0.083 nan 8.360 nan 0.000 0.438 303 S N -0.191 115.524 115.700 0.025 0.000 2.526 303 S HA 0.233 4.702 4.470 -0.001 0.000 0.220 303 S C 0.561 175.170 174.600 0.014 0.000 1.017 303 S CA -0.225 57.977 58.200 0.004 0.000 0.930 303 S CB 0.385 63.569 63.200 -0.027 0.000 0.856 303 S HN 0.308 nan 8.310 nan 0.000 0.497 304 N N 0.618 119.337 118.700 0.031 0.000 2.697 304 N HA 0.418 5.157 4.740 -0.001 0.000 0.272 304 N C -1.307 174.225 175.510 0.037 0.000 1.381 304 N CA -0.786 52.281 53.050 0.028 0.000 0.797 304 N CB 1.710 40.212 38.487 0.026 0.000 1.523 304 N HN 0.212 nan 8.380 nan 0.000 0.518 305 I N 1.129 121.712 120.570 0.022 0.000 2.826 305 I HA 0.170 4.340 4.170 -0.001 0.000 0.295 305 I C -0.329 175.809 176.117 0.035 0.000 1.213 305 I CA 0.527 61.836 61.300 0.014 0.000 1.436 305 I CB 0.048 38.049 38.000 0.000 0.000 1.348 305 I HN 0.587 nan 8.210 nan 0.000 0.570 306 A N 4.685 127.527 122.820 0.038 0.000 2.566 306 A HA 0.451 4.771 4.320 -0.001 0.000 0.297 306 A C -0.308 177.309 177.584 0.056 0.000 1.059 306 A CA -0.595 51.486 52.037 0.074 0.000 0.691 306 A CB 1.034 20.125 19.000 0.152 0.000 1.282 306 A HN 0.622 nan 8.150 nan 0.000 0.401 307 T N 2.316 116.904 114.554 0.056 0.000 2.792 307 T HA 0.206 4.556 4.350 -0.001 0.000 0.286 307 T C 0.424 175.170 174.700 0.076 0.000 0.970 307 T CA 0.623 62.740 62.100 0.028 0.000 1.187 307 T CB -0.582 68.300 68.868 0.024 0.000 0.915 307 T HN 0.591 nan 8.240 nan 0.000 0.529 308 L N 5.655 126.838 121.223 -0.067 0.000 2.410 308 L HA 0.398 4.738 4.340 -0.001 0.000 0.273 308 L C 0.520 177.361 176.870 -0.048 0.000 1.144 308 L CA 0.046 54.786 54.840 -0.166 0.000 0.863 308 L CB 0.336 42.077 42.059 -0.531 0.000 1.140 308 L HN 0.785 nan 8.230 nan 0.000 0.463 309 T N 0.319 114.964 114.554 0.152 0.000 2.912 309 T HA 0.566 4.916 4.350 -0.001 0.000 0.299 309 T C -0.329 174.455 174.700 0.141 0.000 1.052 309 T CA -0.401 61.749 62.100 0.083 0.000 0.996 309 T CB 1.678 70.602 68.868 0.093 0.000 1.070 309 T HN 0.639 nan 8.240 nan 0.000 0.465 310 T N 0.028 114.565 114.554 -0.028 0.000 2.779 310 T HA 0.638 4.987 4.350 -0.001 0.000 0.280 310 T C 0.446 175.177 174.700 0.052 0.000 0.987 310 T CA -0.570 61.529 62.100 -0.002 0.000 0.966 310 T CB 0.876 69.583 68.868 -0.268 0.000 0.933 310 T HN 1.100 nan 8.240 nan 0.000 0.442 311 S N 3.654 119.425 115.700 0.119 0.000 2.568 311 S HA 0.314 4.784 4.470 -0.001 0.000 0.282 311 S C -2.511 172.104 174.600 0.025 0.000 1.338 311 S CA -0.971 57.286 58.200 0.095 0.000 1.045 311 S CB -0.543 62.751 63.200 0.157 0.000 0.873 311 S HN 0.613 nan 8.310 nan 0.000 0.516 312 P HA 0.195 nan 4.420 nan 0.000 0.265 312 P C -0.957 176.032 177.300 -0.519 0.000 1.193 312 P CA 0.002 62.866 63.100 -0.393 0.000 0.765 312 P CB 0.074 31.461 31.700 -0.521 0.000 0.823 313 F N 4.446 124.065 119.950 -0.552 0.000 2.458 313 F HA 0.562 5.088 4.527 -0.001 0.000 0.336 313 F C -1.103 174.510 175.800 -0.311 0.000 1.114 313 F CA -1.203 56.514 58.000 -0.471 0.000 0.987 313 F CB 0.678 39.625 39.000 -0.088 0.000 1.130 313 F HN 0.143 nan 8.300 nan 0.000 0.458 314 F N 7.059 126.661 119.950 -0.579 0.000 2.443 314 F HA 0.640 5.167 4.527 -0.001 0.000 0.335 314 F C -0.677 174.799 175.800 -0.540 0.000 1.104 314 F CA -0.999 56.750 58.000 -0.418 0.000 1.013 314 F CB 1.278 40.137 39.000 -0.235 0.000 1.136 314 F HN 0.405 nan 8.300 nan 0.000 0.470 315 F N -0.964 118.881 119.950 -0.175 0.000 2.668 315 F HA 0.834 5.361 4.527 -0.001 0.000 0.309 315 F C -1.133 174.647 175.800 -0.033 0.000 1.117 315 F CA -1.197 56.728 58.000 -0.125 0.000 0.951 315 F CB 1.370 40.356 39.000 -0.024 0.000 1.323 315 F HN 0.270 nan 8.300 nan 0.000 0.451 316 S N 0.572 116.343 115.700 0.118 0.000 2.599 316 S HA 0.825 5.295 4.470 -0.001 0.000 0.294 316 S C -1.795 172.919 174.600 0.189 0.000 1.094 316 S CA -0.711 57.485 58.200 -0.006 0.000 0.931 316 S CB 1.982 65.167 63.200 -0.025 0.000 1.093 316 S HN 0.870 nan 8.310 nan 0.000 0.488 317 Y N -1.377 119.016 120.300 0.155 0.000 2.609 317 Y HA 0.698 5.247 4.550 -0.000 0.000 0.336 317 Y C -1.266 174.759 175.900 0.208 0.000 1.129 317 Y CA -1.539 56.673 58.100 0.187 0.000 1.040 317 Y CB 0.082 38.569 38.460 0.044 0.000 1.310 317 Y HN 0.496 nan 8.280 nan 0.000 0.460 318 I N 4.468 125.404 120.570 0.609 0.000 2.517 318 I HA 0.257 4.427 4.170 -0.001 0.000 0.285 318 I C 0.505 176.879 176.117 0.428 0.000 1.106 318 I CA -0.131 61.377 61.300 0.348 0.000 1.402 318 I CB 0.411 38.491 38.000 0.134 0.000 1.399 318 I HN 0.718 nan 8.210 nan 0.000 0.535 319 R N 4.312 124.956 120.500 0.239 0.000 2.596 319 R HA 0.530 4.870 4.340 -0.001 0.000 0.267 319 R C -0.380 175.975 176.300 0.091 0.000 1.026 319 R CA -0.888 55.338 56.100 0.210 0.000 1.087 319 R CB 0.901 31.246 30.300 0.074 0.000 1.132 319 R HN 0.397 nan 8.270 nan 0.000 0.531 320 E N 1.013 121.238 120.200 0.043 0.000 2.373 320 E HA 0.079 4.428 4.350 -0.001 0.000 0.263 320 E C -0.770 175.827 176.600 -0.005 0.000 1.073 320 E CA 0.140 56.555 56.400 0.024 0.000 0.894 320 E CB 0.472 30.157 29.700 -0.025 0.000 1.008 320 E HN 0.609 nan 8.360 nan 0.000 0.420 321 D N 0.000 120.412 120.400 0.019 0.000 6.856 321 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 321 D CA 0.000 54.002 54.000 0.003 0.000 0.868 321 D CB 0.000 40.807 40.800 0.012 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683