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_B 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 0.000 176.192 176.117 0.125 0.000 1.063 131 I CA 0.000 61.316 61.300 0.027 0.000 1.566 131 I CB 0.000 38.034 38.000 0.057 0.000 1.214 132 N N 2.376 121.125 118.700 0.082 0.000 3.193 132 N HA 0.380 5.120 4.740 -0.001 0.000 0.312 132 N C -0.747 174.843 175.510 0.132 0.000 1.261 132 N CA 0.335 53.469 53.050 0.140 0.000 1.208 132 N CB 0.131 38.598 38.487 -0.033 0.000 1.471 132 N HN 0.349 nan 8.380 nan 0.000 0.548 133 T N 1.172 115.825 114.554 0.164 0.000 4.328 133 T HA 0.076 4.425 4.350 -0.001 0.000 0.356 133 T C -1.382 173.097 174.700 -0.367 0.000 0.889 133 T CA -0.641 61.379 62.100 -0.134 0.000 0.998 133 T CB 0.882 69.487 68.868 -0.438 0.000 1.122 133 T HN 0.049 nan 8.240 nan 0.000 0.467 134 L N 5.858 126.862 121.223 -0.366 0.000 2.313 134 L HA 0.985 5.325 4.340 -0.001 0.000 0.283 134 L C -1.282 175.614 176.870 0.043 0.000 1.013 134 L CA 0.015 54.616 54.840 -0.398 0.000 0.816 134 L CB 0.556 42.131 42.059 -0.807 0.000 1.236 134 L HN 0.766 nan 8.230 nan 0.000 0.419 135 W N 2.526 123.797 121.300 -0.049 0.000 2.871 135 W HA 0.519 5.179 4.660 0.000 0.000 0.416 135 W C -0.005 176.533 176.519 0.031 0.000 1.108 135 W CA -0.174 57.184 57.345 0.020 0.000 1.179 135 W CB 0.002 29.467 29.460 0.010 0.000 1.479 135 W HN 0.467 nan 8.180 nan 0.000 0.598 136 T N -1.137 113.456 114.554 0.066 0.000 3.037 136 T HA 0.478 4.827 4.350 -0.001 0.000 0.251 136 T C 0.923 175.297 174.700 -0.544 0.000 1.079 136 T CA 0.768 62.782 62.100 -0.145 0.000 1.067 136 T CB -0.413 68.410 68.868 -0.075 0.000 0.948 136 T HN 2.038 nan 8.240 nan 0.000 0.496 137 G N 1.545 109.495 108.800 -1.416 0.000 3.055 137 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.686 137 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.686 137 G C -0.547 173.623 174.900 -1.216 0.000 1.087 137 G CA -0.853 43.098 45.100 -1.914 0.000 0.779 137 G HN 0.590 nan 8.290 nan 0.000 0.599 138 I N 2.598 122.407 120.570 -1.268 0.000 2.943 138 I HA -0.073 4.096 4.170 -0.001 0.000 0.296 138 I C 0.996 176.922 176.117 -0.318 0.000 1.220 138 I CA 0.627 61.611 61.300 -0.527 0.000 1.409 138 I CB -0.006 37.840 38.000 -0.257 0.000 1.374 138 I HN 0.837 nan 8.210 nan 0.000 0.545 139 N N 5.834 124.407 118.700 -0.211 0.000 2.394 139 N HA -0.106 4.633 4.740 -0.001 0.000 0.288 139 N C -2.633 172.783 175.510 -0.157 0.000 1.501 139 N CA 0.113 53.082 53.050 -0.135 0.000 0.707 139 N CB 0.185 38.614 38.487 -0.097 0.000 0.936 139 N HN 0.403 nan 8.380 nan 0.000 0.475 140 P HA 0.650 nan 4.420 nan 0.000 0.310 140 P C -3.103 174.149 177.300 -0.080 0.000 1.278 140 P CA -1.188 61.840 63.100 -0.120 0.000 0.892 140 P CB 2.174 33.798 31.700 -0.126 0.000 1.352 141 P HA 0.289 nan 4.420 nan 0.000 0.290 141 P C -2.452 174.819 177.300 -0.049 0.000 1.275 141 P CA -2.502 60.566 63.100 -0.052 0.000 0.841 141 P CB -0.259 31.414 31.700 -0.045 0.000 1.042 142 P HA -0.105 nan 4.420 nan 0.000 0.242 142 P C 0.224 177.501 177.300 -0.039 0.000 1.116 142 P CA 0.751 63.824 63.100 -0.045 0.000 0.954 142 P CB -0.780 30.895 31.700 -0.043 0.000 0.908 143 N N 1.161 119.837 118.700 -0.040 0.000 2.230 143 N HA 0.061 4.800 4.740 -0.001 0.000 0.202 143 N C 0.334 175.830 175.510 -0.023 0.000 1.119 143 N CA -0.548 52.484 53.050 -0.030 0.000 0.851 143 N CB 0.020 38.488 38.487 -0.031 0.000 0.990 143 N HN 0.241 nan 8.380 nan 0.000 0.497 144 C N 0.286 119.567 119.300 -0.031 0.000 2.370 144 C HA 0.382 4.842 4.460 -0.001 0.000 0.371 144 C C 0.456 175.438 174.990 -0.014 0.000 2.631 144 C CA -0.035 58.969 59.018 -0.024 0.000 1.819 144 C CB 0.814 28.526 27.740 -0.046 0.000 2.131 144 C HN 0.551 nan 8.230 nan 0.000 0.400 145 Q N -0.559 119.236 119.800 -0.009 0.000 4.085 145 Q HA 0.222 4.561 4.340 -0.001 0.000 0.116 145 Q C -0.061 175.944 176.000 0.009 0.000 0.725 145 Q CA 0.030 55.833 55.803 -0.000 0.000 0.890 145 Q CB -0.552 28.194 28.738 0.014 0.000 1.522 145 Q HN 0.643 nan 8.270 nan 0.000 0.430 146 I N -0.687 119.877 120.570 -0.011 0.000 2.045 146 I HA -0.138 4.032 4.170 -0.001 0.000 0.233 146 I C 0.767 176.890 176.117 0.011 0.000 1.048 146 I CA 0.866 62.163 61.300 -0.004 0.000 1.313 146 I CB -0.081 37.890 38.000 -0.048 0.000 1.043 146 I HN 0.189 nan 8.210 nan 0.000 0.393 147 V N 2.842 122.753 119.914 -0.006 0.000 2.557 147 V HA -0.126 3.994 4.120 -0.001 0.000 0.301 147 V C 1.375 177.477 176.094 0.013 0.000 1.026 147 V CA 0.319 62.620 62.300 0.002 0.000 1.137 147 V CB 0.351 32.168 31.823 -0.010 0.000 0.917 147 V HN 0.543 nan 8.190 nan 0.000 0.484 148 E N 2.773 122.986 120.200 0.021 0.000 2.482 148 E HA -0.156 4.193 4.350 -0.001 0.000 0.200 148 E C 0.871 177.481 176.600 0.016 0.000 1.147 148 E CA 0.928 57.343 56.400 0.025 0.000 0.912 148 E CB -0.052 29.666 29.700 0.030 0.000 0.938 148 E HN 0.776 nan 8.360 nan 0.000 0.519 149 N N 0.645 119.351 118.700 0.009 0.000 3.039 149 N HA -0.038 4.701 4.740 -0.001 0.000 0.231 149 N C -0.703 174.808 175.510 0.001 0.000 1.053 149 N CA 1.132 54.184 53.050 0.004 0.000 1.191 149 N CB 0.279 38.767 38.487 0.001 0.000 1.597 149 N HN 0.059 nan 8.380 nan 0.000 0.585 150 T N 2.083 116.635 114.554 -0.004 0.000 2.076 150 T HA -0.179 4.171 4.350 -0.001 0.000 0.264 150 T C 0.830 175.527 174.700 -0.005 0.000 1.051 150 T CA 0.674 62.769 62.100 -0.008 0.000 2.020 150 T CB -0.577 68.284 68.868 -0.013 0.000 1.024 150 T HN 0.552 nan 8.240 nan 0.000 0.392 151 N N 2.591 121.287 118.700 -0.006 0.000 2.205 151 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 151 N C 0.832 176.338 175.510 -0.006 0.000 1.015 151 N CA 1.625 54.672 53.050 -0.005 0.000 0.862 151 N CB -0.502 37.981 38.487 -0.006 0.000 0.986 151 N HN 0.885 nan 8.380 nan 0.000 0.429 152 T N -3.211 111.337 114.554 -0.009 0.000 2.742 152 T HA 0.405 4.755 4.350 -0.001 0.000 0.282 152 T C -0.225 174.467 174.700 -0.014 0.000 1.025 152 T CA -1.067 61.027 62.100 -0.011 0.000 1.020 152 T CB 0.808 69.668 68.868 -0.013 0.000 1.317 152 T HN -0.091 nan 8.240 nan 0.000 0.538 153 N N 1.698 120.388 118.700 -0.017 0.000 2.273 153 N HA 0.268 5.007 4.740 -0.001 0.000 0.227 153 N C 0.116 175.607 175.510 -0.031 0.000 1.292 153 N CA 0.379 53.415 53.050 -0.023 0.000 0.875 153 N CB 0.088 38.561 38.487 -0.025 0.000 1.105 153 N HN 0.987 nan 8.380 nan 0.000 0.434 154 D N -3.700 116.675 120.400 -0.042 0.000 2.530 154 D HA 0.241 4.881 4.640 -0.001 0.000 0.290 154 D C 0.186 176.440 176.300 -0.077 0.000 1.398 154 D CA -0.457 53.510 54.000 -0.055 0.000 0.848 154 D CB -0.263 40.505 40.800 -0.053 0.000 1.279 154 D HN 0.540 nan 8.370 nan 0.000 0.483 155 G N -0.297 108.456 108.800 -0.078 0.000 2.695 155 G HA2 0.588 4.547 3.960 -0.001 0.000 0.290 155 G HA3 0.588 4.547 3.960 -0.001 0.000 0.290 155 G C -1.481 173.367 174.900 -0.087 0.000 1.410 155 G CA -1.122 43.916 45.100 -0.103 0.000 0.844 155 G HN -0.005 nan 8.290 nan 0.000 0.478 156 K N 0.792 121.134 120.400 -0.096 0.000 2.530 156 K HA 0.321 4.640 4.320 -0.001 0.000 0.230 156 K C -0.843 175.711 176.600 -0.076 0.000 1.002 156 K CA -0.544 55.698 56.287 -0.075 0.000 1.014 156 K CB 1.778 34.240 32.500 -0.064 0.000 1.286 156 K HN 0.294 nan 8.250 nan 0.000 0.480 157 L N 2.214 123.396 121.223 -0.069 0.000 2.360 157 L HA 0.190 4.530 4.340 -0.001 0.000 0.276 157 L C -0.529 176.337 176.870 -0.007 0.000 1.121 157 L CA 0.746 55.554 54.840 -0.053 0.000 0.845 157 L CB 0.961 42.984 42.059 -0.060 0.000 1.143 157 L HN 0.413 nan 8.230 nan 0.000 0.452 158 T N 6.949 121.534 114.554 0.051 0.000 2.801 158 T HA 0.494 4.844 4.350 -0.001 0.000 0.306 158 T C -0.807 174.030 174.700 0.229 0.000 1.020 158 T CA -0.179 61.990 62.100 0.116 0.000 0.948 158 T CB 0.540 69.514 68.868 0.178 0.000 0.962 158 T HN 0.436 nan 8.240 nan 0.000 0.465 159 L N 5.282 126.635 121.223 0.216 0.000 2.376 159 L HA 0.749 5.089 4.340 -0.001 0.000 0.275 159 L C -1.255 175.843 176.870 0.380 0.000 0.987 159 L CA -0.586 54.449 54.840 0.324 0.000 0.828 159 L CB 1.576 43.791 42.059 0.259 0.000 1.249 159 L HN 0.382 nan 8.230 nan 0.000 0.409 160 V N 6.193 126.360 119.914 0.422 0.000 2.444 160 V HA 0.522 4.642 4.120 -0.001 0.000 0.294 160 V C -0.620 175.612 176.094 0.230 0.000 1.022 160 V CA -0.607 61.897 62.300 0.340 0.000 0.850 160 V CB 1.650 33.623 31.823 0.250 0.000 0.992 160 V HN 0.495 nan 8.190 nan 0.000 0.426 161 L N 5.608 126.958 121.223 0.213 0.000 2.331 161 L HA 0.741 5.080 4.340 -0.001 0.000 0.275 161 L C -0.186 176.797 176.870 0.188 0.000 1.022 161 L CA -0.625 54.328 54.840 0.188 0.000 0.812 161 L CB 1.832 44.098 42.059 0.345 0.000 1.257 161 L HN 0.369 nan 8.230 nan 0.000 0.435 162 V N 2.633 122.583 119.914 0.061 0.000 2.612 162 V HA 0.346 4.466 4.120 -0.001 0.000 0.301 162 V C 0.151 176.134 176.094 -0.186 0.000 1.059 162 V CA -1.174 61.133 62.300 0.013 0.000 0.886 162 V CB 2.084 33.862 31.823 -0.075 0.000 1.007 162 V HN 0.586 nan 8.190 nan 0.000 0.426 163 K N 3.857 124.038 120.400 -0.365 0.000 2.451 163 K HA 0.176 4.495 4.320 -0.001 0.000 0.280 163 K C -0.147 176.268 176.600 -0.307 0.000 1.020 163 K CA 0.429 56.380 56.287 -0.560 0.000 1.008 163 K CB 0.320 32.375 32.500 -0.742 0.000 0.917 163 K HN 0.762 nan 8.250 nan 0.000 0.478 164 N N 2.662 121.197 118.700 -0.275 0.000 2.751 164 N HA 0.119 4.859 4.740 -0.001 0.000 0.234 164 N C 0.081 175.490 175.510 -0.167 0.000 1.403 164 N CA 0.717 53.651 53.050 -0.193 0.000 0.747 164 N CB 0.273 38.653 38.487 -0.178 0.000 1.326 164 N HN 0.842 nan 8.380 nan 0.000 0.532 165 G N 1.699 110.406 108.800 -0.155 0.000 2.550 165 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.277 165 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.277 165 G C 0.848 175.669 174.900 -0.131 0.000 1.190 165 G CA 0.175 45.201 45.100 -0.123 0.000 0.971 165 G HN 0.592 nan 8.290 nan 0.000 0.559 166 G N -0.181 108.558 108.800 -0.102 0.000 2.848 166 G HA2 0.453 4.412 3.960 -0.001 0.000 0.208 166 G HA3 0.453 4.412 3.960 -0.001 0.000 0.208 166 G C 0.672 175.511 174.900 -0.102 0.000 1.152 166 G CA 1.000 46.045 45.100 -0.092 0.000 0.789 166 G HN 0.627 nan 8.290 nan 0.000 0.531 167 L N -0.724 120.418 121.223 -0.135 0.000 2.271 167 L HA 0.671 5.010 4.340 -0.001 0.000 0.265 167 L C -0.811 175.890 176.870 -0.281 0.000 1.013 167 L CA -1.136 53.602 54.840 -0.169 0.000 0.820 167 L CB 2.658 44.637 42.059 -0.133 0.000 1.352 167 L HN -0.233 nan 8.230 nan 0.000 0.443 168 V N 1.183 120.848 119.914 -0.414 0.000 2.482 168 V HA 0.336 4.456 4.120 -0.001 0.000 0.295 168 V C -0.832 174.971 176.094 -0.485 0.000 1.026 168 V CA -0.880 61.108 62.300 -0.521 0.000 0.856 168 V CB 1.726 33.044 31.823 -0.841 0.000 1.001 168 V HN 0.604 nan 8.190 nan 0.000 0.424 169 N N 3.479 121.979 118.700 -0.335 0.000 2.444 169 N HA 0.513 5.253 4.740 -0.001 0.000 0.271 169 N C 0.293 175.572 175.510 -0.386 0.000 1.069 169 N CA 0.108 52.969 53.050 -0.315 0.000 0.965 169 N CB 2.168 40.526 38.487 -0.215 0.000 1.092 169 N HN 0.846 nan 8.380 nan 0.000 0.476 170 G N 0.435 108.817 108.800 -0.698 0.000 2.491 170 G HA2 0.536 4.496 3.960 -0.001 0.000 0.327 170 G HA3 0.536 4.496 3.960 -0.001 0.000 0.327 170 G C -1.607 173.029 174.900 -0.440 0.000 1.189 170 G CA -0.274 44.225 45.100 -1.002 0.000 0.956 170 G HN 0.482 nan 8.290 nan 0.000 0.491 171 Y N -0.335 119.840 120.300 -0.209 0.000 2.479 171 Y HA 0.521 5.070 4.550 -0.000 0.000 0.338 171 Y C -1.029 175.095 175.900 0.374 0.000 1.055 171 Y CA -0.772 57.432 58.100 0.172 0.000 1.023 171 Y CB 2.155 40.711 38.460 0.160 0.000 1.287 171 Y HN 0.560 nan 8.280 nan 0.000 0.447 172 V N 3.238 123.284 119.914 0.220 0.000 2.851 172 V HA 0.816 4.935 4.120 -0.001 0.000 0.307 172 V C -1.086 175.159 176.094 0.251 0.000 1.129 172 V CA -0.564 61.971 62.300 0.393 0.000 0.932 172 V CB 1.409 33.614 31.823 0.637 0.000 1.024 172 V HN 0.851 nan 8.190 nan 0.000 0.426 173 S N 4.009 119.879 115.700 0.283 0.000 2.543 173 S HA 0.802 5.272 4.470 -0.001 0.000 0.273 173 S C -1.472 173.180 174.600 0.086 0.000 1.152 173 S CA -0.680 57.639 58.200 0.198 0.000 0.910 173 S CB 1.966 65.277 63.200 0.185 0.000 1.105 173 S HN 1.007 nan 8.310 nan 0.000 0.465 174 L N 2.920 124.079 121.223 -0.106 0.000 2.362 174 L HA 0.874 5.214 4.340 -0.001 0.000 0.271 174 L C -1.571 175.162 176.870 -0.228 0.000 1.002 174 L CA -0.914 53.756 54.840 -0.284 0.000 0.818 174 L CB 1.913 43.511 42.059 -0.768 0.000 1.298 174 L HN 0.748 nan 8.230 nan 0.000 0.420 175 V N 2.741 122.548 119.914 -0.178 0.000 2.656 175 V HA 0.528 4.648 4.120 -0.001 0.000 0.307 175 V C 0.414 176.412 176.094 -0.159 0.000 1.051 175 V CA -0.576 61.642 62.300 -0.136 0.000 0.893 175 V CB 1.890 33.670 31.823 -0.072 0.000 0.999 175 V HN 0.886 nan 8.190 nan 0.000 0.426 176 G N 2.533 111.232 108.800 -0.169 0.000 2.355 176 G HA2 0.448 4.408 3.960 -0.001 0.000 0.276 176 G HA3 0.448 4.408 3.960 -0.001 0.000 0.276 176 G C 0.491 175.323 174.900 -0.113 0.000 1.198 176 G CA -0.103 44.894 45.100 -0.171 0.000 0.876 176 G HN 0.521 nan 8.290 nan 0.000 0.478 177 V N 2.443 122.298 119.914 -0.099 0.000 2.627 177 V HA 0.022 4.142 4.120 -0.001 0.000 0.239 177 V C 2.007 178.063 176.094 -0.063 0.000 1.077 177 V CA 1.379 63.637 62.300 -0.070 0.000 1.103 177 V CB -0.283 31.504 31.823 -0.061 0.000 0.802 177 V HN 0.843 nan 8.190 nan 0.000 0.482 178 S N 1.720 117.380 115.700 -0.067 0.000 2.580 178 S HA -0.049 4.421 4.470 -0.001 0.000 0.266 178 S C 1.005 175.570 174.600 -0.058 0.000 1.354 178 S CA 0.361 58.527 58.200 -0.056 0.000 1.008 178 S CB 0.611 63.778 63.200 -0.055 0.000 0.898 178 S HN 0.595 nan 8.310 nan 0.000 0.555 179 D N 0.930 121.303 120.400 -0.044 0.000 2.194 179 D HA -0.051 4.588 4.640 -0.001 0.000 0.204 179 D C 1.661 177.934 176.300 -0.045 0.000 0.964 179 D CA 1.426 55.402 54.000 -0.039 0.000 0.846 179 D CB -1.441 39.344 40.800 -0.026 0.000 0.962 179 D HN 0.574 nan 8.370 nan 0.000 0.490 180 T N 0.499 115.025 114.554 -0.045 0.000 2.708 180 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 180 T C 2.187 176.845 174.700 -0.071 0.000 1.037 180 T CA 1.308 63.381 62.100 -0.046 0.000 1.146 180 T CB -0.391 68.454 68.868 -0.038 0.000 0.865 180 T HN 0.026 nan 8.240 nan 0.000 0.435 181 V N 2.272 122.129 119.914 -0.096 0.000 2.270 181 V HA -0.131 3.989 4.120 -0.001 0.000 0.245 181 V C 1.774 177.746 176.094 -0.203 0.000 1.043 181 V CA 1.565 63.773 62.300 -0.153 0.000 1.014 181 V CB -0.749 30.976 31.823 -0.163 0.000 0.645 181 V HN 0.433 nan 8.190 nan 0.000 0.447 182 N N 0.111 118.715 118.700 -0.159 0.000 2.617 182 N HA -0.096 4.644 4.740 -0.001 0.000 0.198 182 N C 1.164 176.614 175.510 -0.101 0.000 1.317 182 N CA 0.458 53.418 53.050 -0.149 0.000 0.892 182 N CB -0.120 38.315 38.487 -0.088 0.000 1.041 182 N HN 0.608 nan 8.380 nan 0.000 0.450 183 Q N -0.951 118.791 119.800 -0.096 0.000 2.057 183 Q HA 0.289 4.629 4.340 -0.001 0.000 0.216 183 Q C 0.903 176.893 176.000 -0.018 0.000 0.788 183 Q CA -0.108 55.675 55.803 -0.034 0.000 1.053 183 Q CB 0.325 29.053 28.738 -0.017 0.000 1.210 183 Q HN 0.276 nan 8.270 nan 0.000 0.455 184 M N -0.484 119.072 119.600 -0.074 0.000 2.193 184 M HA 0.059 4.539 4.480 -0.001 0.000 0.265 184 M C 0.192 176.607 176.300 0.192 0.000 1.071 184 M CA 0.903 56.204 55.300 0.002 0.000 1.140 184 M CB 0.332 32.874 32.600 -0.095 0.000 1.369 184 M HN 0.193 nan 8.290 nan 0.000 0.423 185 F N -0.002 119.882 119.950 -0.111 0.000 2.703 185 F HA 0.045 4.572 4.527 -0.001 0.000 0.299 185 F C 1.965 177.762 175.800 -0.005 0.000 1.229 185 F CA 0.501 58.433 58.000 -0.113 0.000 1.430 185 F CB -1.599 37.191 39.000 -0.351 0.000 1.053 185 F HN 0.027 nan 8.300 nan 0.000 0.513 186 T N -1.211 113.453 114.554 0.183 0.000 3.105 186 T HA 0.167 4.516 4.350 -0.001 0.000 0.253 186 T C 0.962 175.730 174.700 0.114 0.000 1.047 186 T CA 0.363 62.544 62.100 0.136 0.000 0.944 186 T CB 0.193 69.114 68.868 0.089 0.000 1.016 186 T HN 0.299 nan 8.240 nan 0.000 0.544 187 Q N -0.108 119.761 119.800 0.115 0.000 3.198 187 Q HA 0.437 4.776 4.340 -0.001 0.000 0.224 187 Q C 0.721 176.757 176.000 0.060 0.000 1.112 187 Q CA -0.843 55.007 55.803 0.077 0.000 0.592 187 Q CB 0.745 29.520 28.738 0.062 0.000 4.128 187 Q HN 0.003 nan 8.270 nan 0.000 0.328 188 K N -0.496 119.918 120.400 0.024 0.000 2.425 188 K HA 0.340 4.659 4.320 -0.001 0.000 0.201 188 K C 0.059 176.633 176.600 -0.043 0.000 1.128 188 K CA 0.381 56.657 56.287 -0.018 0.000 1.000 188 K CB 1.436 33.923 32.500 -0.022 0.000 0.961 188 K HN 0.337 nan 8.250 nan 0.000 0.555 189 T N 0.617 115.164 114.554 -0.012 0.000 2.843 189 T HA 0.720 5.070 4.350 -0.001 0.000 0.302 189 T C -1.730 172.992 174.700 0.037 0.000 1.232 189 T CA -0.418 61.675 62.100 -0.012 0.000 1.009 189 T CB 2.182 71.043 68.868 -0.011 0.000 1.254 189 T HN 0.293 nan 8.240 nan 0.000 0.504 190 A N 1.794 124.646 122.820 0.054 0.000 2.571 190 A HA 0.722 5.042 4.320 -0.001 0.000 0.296 190 A C -1.818 175.837 177.584 0.118 0.000 1.005 190 A CA -0.823 51.280 52.037 0.109 0.000 0.682 190 A CB 1.114 20.241 19.000 0.211 0.000 1.292 190 A HN 0.753 nan 8.150 nan 0.000 0.420 191 N N 0.507 119.275 118.700 0.112 0.000 2.571 191 N HA 0.603 5.343 4.740 -0.001 0.000 0.286 191 N C -0.993 174.593 175.510 0.127 0.000 1.138 191 N CA -0.401 52.722 53.050 0.122 0.000 0.859 191 N CB 0.964 39.500 38.487 0.083 0.000 1.414 191 N HN 0.857 nan 8.380 nan 0.000 0.529 192 I N 0.352 121.026 120.570 0.175 0.000 2.441 192 I HA 0.588 4.757 4.170 -0.001 0.000 0.295 192 I C -0.953 175.312 176.117 0.247 0.000 0.994 192 I CA -0.830 60.566 61.300 0.159 0.000 1.144 192 I CB 1.910 39.963 38.000 0.088 0.000 1.314 192 I HN 0.449 nan 8.210 nan 0.000 0.445 193 Q N 6.172 126.090 119.800 0.197 0.000 2.269 193 Q HA 0.574 4.914 4.340 -0.001 0.000 0.263 193 Q C -1.953 174.165 176.000 0.197 0.000 0.983 193 Q CA -0.811 55.123 55.803 0.218 0.000 0.777 193 Q CB 2.368 31.192 28.738 0.143 0.000 1.273 193 Q HN 0.756 nan 8.270 nan 0.000 0.440 194 L N 3.527 124.910 121.223 0.267 0.000 2.261 194 L HA 0.480 4.820 4.340 -0.001 0.000 0.289 194 L C 0.020 177.003 176.870 0.189 0.000 1.059 194 L CA -0.528 54.441 54.840 0.215 0.000 0.816 194 L CB 0.570 42.771 42.059 0.237 0.000 1.191 194 L HN 0.522 nan 8.230 nan 0.000 0.431 195 R N 3.823 124.383 120.500 0.100 0.000 2.297 195 R HA 0.590 4.930 4.340 -0.001 0.000 0.308 195 R C -1.037 175.152 176.300 -0.186 0.000 1.029 195 R CA -0.817 55.253 56.100 -0.051 0.000 0.929 195 R CB 1.357 31.690 30.300 0.054 0.000 1.046 195 R HN 0.335 nan 8.270 nan 0.000 0.461 196 L N 3.591 124.572 121.223 -0.403 0.000 2.365 196 L HA 0.480 4.819 4.340 -0.001 0.000 0.273 196 L C -1.230 175.305 176.870 -0.559 0.000 1.000 196 L CA -0.500 54.163 54.840 -0.294 0.000 0.819 196 L CB 1.402 43.534 42.059 0.121 0.000 1.284 196 L HN 0.474 nan 8.230 nan 0.000 0.418 197 Y N 2.279 122.574 120.300 -0.008 0.000 2.504 197 Y HA 0.680 5.229 4.550 -0.001 0.000 0.344 197 Y C -0.884 174.934 175.900 -0.136 0.000 1.023 197 Y CA -0.900 57.252 58.100 0.087 0.000 1.020 197 Y CB 1.583 40.083 38.460 0.065 0.000 1.282 197 Y HN 0.235 nan 8.280 nan 0.000 0.454 198 F N 1.614 121.761 119.950 0.329 0.000 2.561 198 F HA 0.424 4.951 4.527 -0.001 0.000 0.321 198 F C -0.034 175.915 175.800 0.249 0.000 1.065 198 F CA -1.325 56.847 58.000 0.288 0.000 0.934 198 F CB 1.373 40.579 39.000 0.343 0.000 1.215 198 F HN 0.502 nan 8.300 nan 0.000 0.471 199 D N -0.760 119.861 120.400 0.367 0.000 2.387 199 D HA 0.100 4.739 4.640 -0.001 0.000 0.251 199 D C 1.101 177.576 176.300 0.292 0.000 1.141 199 D CA -0.099 54.038 54.000 0.228 0.000 0.987 199 D CB 1.081 41.973 40.800 0.153 0.000 1.116 199 D HN 0.544 nan 8.370 nan 0.000 0.491 200 S N -0.248 115.555 115.700 0.171 0.000 2.461 200 S HA -0.250 4.220 4.470 -0.001 0.000 0.246 200 S C 1.457 176.244 174.600 0.312 0.000 1.007 200 S CA 1.453 59.773 58.200 0.200 0.000 0.976 200 S CB -0.779 62.478 63.200 0.095 0.000 0.763 200 S HN 0.578 nan 8.310 nan 0.000 0.508 201 S N -0.678 115.182 115.700 0.267 0.000 2.557 201 S HA 0.564 5.033 4.470 -0.001 0.000 0.223 201 S C 1.322 176.063 174.600 0.236 0.000 0.969 201 S CA 0.204 58.536 58.200 0.220 0.000 0.927 201 S CB -0.011 63.281 63.200 0.153 0.000 0.806 201 S HN 1.549 nan 8.310 nan 0.000 0.489 202 G N 1.272 110.277 108.800 0.342 0.000 2.132 202 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.234 202 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.234 202 G C -0.419 174.791 174.900 0.517 0.000 0.989 202 G CA -0.272 45.014 45.100 0.310 0.000 0.676 202 G HN 0.621 nan 8.290 nan 0.000 0.522 203 N N -0.104 118.872 118.700 0.460 0.000 2.479 203 N HA 0.525 5.265 4.740 -0.001 0.000 0.285 203 N C 0.072 175.694 175.510 0.186 0.000 1.075 203 N CA -0.847 52.409 53.050 0.343 0.000 0.967 203 N CB 1.629 40.225 38.487 0.181 0.000 1.137 203 N HN 0.219 nan 8.380 nan 0.000 0.472 204 L N 3.319 124.505 121.223 -0.062 0.000 2.638 204 L HA 0.095 4.434 4.340 -0.001 0.000 0.273 204 L C -0.982 175.759 176.870 -0.214 0.000 1.147 204 L CA 0.096 54.642 54.840 -0.490 0.000 0.941 204 L CB -0.362 41.507 42.059 -0.316 0.000 1.251 204 L HN 0.452 nan 8.230 nan 0.000 0.479 205 L N 6.058 127.172 121.223 -0.182 0.000 2.448 205 L HA 0.138 4.477 4.340 -0.001 0.000 0.278 205 L C 1.823 178.676 176.870 -0.029 0.000 1.201 205 L CA 0.695 55.506 54.840 -0.049 0.000 1.036 205 L CB -0.308 41.751 42.059 -0.000 0.000 1.325 205 L HN 0.870 nan 8.230 nan 0.000 0.441 206 T N -1.578 112.958 114.554 -0.030 0.000 2.760 206 T HA -0.288 4.061 4.350 -0.001 0.000 0.269 206 T C 1.609 176.312 174.700 0.005 0.000 1.047 206 T CA 1.447 63.541 62.100 -0.011 0.000 1.139 206 T CB -0.008 68.854 68.868 -0.009 0.000 0.855 206 T HN 0.451 nan 8.240 nan 0.000 0.471 207 E N 1.996 122.194 120.200 -0.002 0.000 2.012 207 E HA -0.154 4.196 4.350 -0.001 0.000 0.197 207 E C 2.149 178.748 176.600 -0.001 0.000 1.007 207 E CA 1.796 58.192 56.400 -0.007 0.000 0.816 207 E CB -0.526 29.162 29.700 -0.021 0.000 0.762 207 E HN 0.662 nan 8.360 nan 0.000 0.451 208 E N -0.050 120.142 120.200 -0.014 0.000 2.268 208 E HA 0.035 4.385 4.350 -0.001 0.000 0.195 208 E C 0.294 176.998 176.600 0.174 0.000 0.995 208 E CA 0.624 57.001 56.400 -0.039 0.000 0.836 208 E CB 0.123 29.667 29.700 -0.260 0.000 0.763 208 E HN 0.077 nan 8.360 nan 0.000 0.491 209 S N 0.703 116.535 115.700 0.220 0.000 2.669 209 S HA 0.129 4.598 4.470 -0.001 0.000 0.270 209 S C 0.254 174.931 174.600 0.128 0.000 1.225 209 S CA -0.701 57.639 58.200 0.232 0.000 0.991 209 S CB 0.768 64.028 63.200 0.101 0.000 0.987 209 S HN 0.075 nan 8.310 nan 0.000 0.552 210 D N 0.040 120.505 120.400 0.107 0.000 2.349 210 D HA 0.141 4.781 4.640 -0.001 0.000 0.214 210 D C -0.240 176.086 176.300 0.043 0.000 1.063 210 D CA 0.065 54.109 54.000 0.073 0.000 0.847 210 D CB 0.007 40.856 40.800 0.080 0.000 0.933 210 D HN 0.134 nan 8.370 nan 0.000 0.513 211 L N 1.684 122.930 121.223 0.038 0.000 2.265 211 L HA 0.225 4.565 4.340 -0.001 0.000 0.289 211 L C 0.285 177.159 176.870 0.006 0.000 1.033 211 L CA -0.228 54.622 54.840 0.017 0.000 0.814 211 L CB 0.948 43.019 42.059 0.020 0.000 1.203 211 L HN -0.363 nan 8.230 nan 0.000 0.423 212 K N 7.356 127.757 120.400 0.002 0.000 2.811 212 K HA 0.440 4.760 4.320 -0.001 0.000 0.217 212 K C -0.950 175.647 176.600 -0.005 0.000 1.115 212 K CA 0.198 56.484 56.287 -0.002 0.000 1.179 212 K CB -0.001 32.498 32.500 -0.001 0.000 0.994 212 K HN 0.553 nan 8.250 nan 0.000 0.464 213 I N 1.178 121.745 120.570 -0.005 0.000 2.651 213 I HA 0.165 4.335 4.170 -0.001 0.000 0.287 213 I C -2.667 173.455 176.117 0.007 0.000 1.244 213 I CA -2.029 59.270 61.300 -0.001 0.000 1.061 213 I CB 2.449 40.445 38.000 -0.006 0.000 1.286 213 I HN -0.181 nan 8.210 nan 0.000 0.434 214 P HA 0.055 nan 4.420 nan 0.000 0.269 214 P C -0.738 176.600 177.300 0.062 0.000 1.205 214 P CA 0.036 63.154 63.100 0.029 0.000 0.780 214 P CB 0.546 32.267 31.700 0.035 0.000 0.858 215 L N 2.342 123.628 121.223 0.105 0.000 2.261 215 L HA 0.234 4.573 4.340 -0.001 0.000 0.289 215 L C 1.168 178.113 176.870 0.125 0.000 1.059 215 L CA -0.526 54.402 54.840 0.147 0.000 0.816 215 L CB 0.140 42.332 42.059 0.222 0.000 1.191 215 L HN 0.385 nan 8.230 nan 0.000 0.431 216 K N 2.023 122.515 120.400 0.153 0.000 2.154 216 K HA 0.241 4.560 4.320 -0.001 0.000 0.264 216 K C -0.464 176.215 176.600 0.132 0.000 1.008 216 K CA -0.736 55.637 56.287 0.142 0.000 0.937 216 K CB 1.116 33.714 32.500 0.163 0.000 1.002 216 K HN 0.321 nan 8.250 nan 0.000 0.469 217 N N 0.838 119.557 118.700 0.030 0.000 2.498 217 N HA 0.024 4.764 4.740 -0.001 0.000 0.287 217 N C -1.215 174.258 175.510 -0.061 0.000 1.097 217 N CA -0.570 52.429 53.050 -0.084 0.000 0.973 217 N CB 1.120 39.558 38.487 -0.082 0.000 1.153 217 N HN 0.550 nan 8.380 nan 0.000 0.472 218 K N 2.130 122.386 120.400 -0.240 0.000 2.219 218 K HA 0.193 4.512 4.320 -0.001 0.000 0.280 218 K C -0.767 175.755 176.600 -0.131 0.000 1.104 218 K CA -0.034 56.104 56.287 -0.249 0.000 0.925 218 K CB 0.027 32.087 32.500 -0.732 0.000 1.261 218 K HN 0.491 nan 8.250 nan 0.000 0.445 219 S N 1.630 117.311 115.700 -0.032 0.000 2.751 219 S HA 0.109 4.579 4.470 -0.001 0.000 0.247 219 S C -0.079 174.527 174.600 0.010 0.000 1.103 219 S CA -0.323 57.866 58.200 -0.019 0.000 1.090 219 S CB 0.647 63.842 63.200 -0.009 0.000 0.928 219 S HN 0.720 nan 8.310 nan 0.000 0.502 220 S N 0.057 115.774 115.700 0.030 0.000 7.096 220 S HA 0.076 4.546 4.470 -0.001 0.000 0.057 220 S C 0.215 174.878 174.600 0.104 0.000 1.415 220 S CA 0.742 58.974 58.200 0.053 0.000 1.148 220 S CB -0.089 63.145 63.200 0.056 0.000 1.386 220 S HN 0.247 nan 8.310 nan 0.000 0.540 221 T N 0.317 114.975 114.554 0.174 0.000 5.278 221 T HA 0.356 4.706 4.350 -0.001 0.000 0.318 221 T C -0.743 174.098 174.700 0.236 0.000 0.990 221 T CA 0.467 62.754 62.100 0.311 0.000 0.426 221 T CB -0.490 68.502 68.868 0.207 0.000 0.596 221 T HN 1.101 nan 8.240 nan 0.000 0.351 222 A N 0.970 123.892 122.820 0.169 0.000 2.386 222 A HA 0.803 5.123 4.320 -0.001 0.000 0.311 222 A C 0.352 178.008 177.584 0.119 0.000 1.068 222 A CA -0.188 51.921 52.037 0.119 0.000 0.743 222 A CB 1.337 20.379 19.000 0.069 0.000 1.258 222 A HN 0.189 nan 8.150 nan 0.000 0.429 223 T N 0.482 115.103 114.554 0.112 0.000 2.689 223 T HA 0.171 4.521 4.350 -0.001 0.000 0.362 223 T C 0.550 175.282 174.700 0.053 0.000 1.078 223 T CA 1.437 63.590 62.100 0.088 0.000 1.103 223 T CB 0.001 68.910 68.868 0.068 0.000 1.022 223 T HN 1.351 nan 8.240 nan 0.000 0.545 224 S N 0.818 116.538 115.700 0.034 0.000 2.526 224 S HA 0.549 5.018 4.470 -0.001 0.000 0.293 224 S C -0.676 173.937 174.600 0.021 0.000 1.092 224 S CA -0.815 57.397 58.200 0.020 0.000 0.980 224 S CB 1.759 64.961 63.200 0.002 0.000 1.048 224 S HN 0.813 nan 8.310 nan 0.000 0.483 225 E N 1.056 121.268 120.200 0.021 0.000 3.262 225 E HA 0.640 4.989 4.350 -0.001 0.000 0.257 225 E C -0.909 175.705 176.600 0.024 0.000 1.195 225 E CA 0.298 56.712 56.400 0.023 0.000 1.160 225 E CB 0.545 30.258 29.700 0.022 0.000 1.416 225 E HN 0.700 nan 8.360 nan 0.000 0.630 226 T N -0.387 114.183 114.554 0.026 0.000 2.422 226 T HA -0.063 4.286 4.350 -0.001 0.000 0.524 226 T C -0.297 174.424 174.700 0.034 0.000 0.835 226 T CA 0.457 62.574 62.100 0.027 0.000 2.787 226 T CB -1.436 67.447 68.868 0.024 0.000 1.749 226 T HN 0.301 nan 8.240 nan 0.000 0.524 227 V N 1.178 121.115 119.914 0.038 0.000 2.588 227 V HA 0.237 4.356 4.120 -0.001 0.000 0.329 227 V C 1.929 178.053 176.094 0.051 0.000 1.688 227 V CA 0.887 63.216 62.300 0.048 0.000 1.686 227 V CB -0.697 31.157 31.823 0.050 0.000 1.383 227 V HN 1.063 nan 8.190 nan 0.000 0.492 228 A N 0.902 123.751 122.820 0.048 0.000 2.258 228 A HA 0.334 4.653 4.320 -0.001 0.000 0.206 228 A C 0.904 178.525 177.584 0.061 0.000 1.222 228 A CA 0.890 52.956 52.037 0.048 0.000 0.822 228 A CB -0.343 18.681 19.000 0.041 0.000 0.804 228 A HN 1.137 nan 8.150 nan 0.000 0.483 229 S N -2.483 113.261 115.700 0.073 0.000 2.813 229 S HA -0.118 4.352 4.470 -0.001 0.000 0.857 229 S C 0.452 175.125 174.600 0.122 0.000 0.865 229 S CA 0.247 58.502 58.200 0.092 0.000 1.493 229 S CB -1.168 62.081 63.200 0.082 0.000 1.073 229 S HN 0.749 nan 8.310 nan 0.000 0.228 230 S N 4.922 120.698 115.700 0.127 0.000 2.540 230 S HA 0.136 4.606 4.470 -0.001 0.000 0.218 230 S C 1.777 176.494 174.600 0.195 0.000 0.977 230 S CA -0.167 58.129 58.200 0.160 0.000 0.918 230 S CB 0.174 63.415 63.200 0.069 0.000 0.806 230 S HN 0.650 nan 8.310 nan 0.000 0.496 231 K N 2.412 122.875 120.400 0.105 0.000 2.059 231 K HA -0.155 4.164 4.320 -0.001 0.000 0.212 231 K C 2.220 178.803 176.600 -0.028 0.000 1.050 231 K CA 1.486 57.769 56.287 -0.007 0.000 0.927 231 K CB -0.568 31.952 32.500 0.034 0.000 0.714 231 K HN 0.407 nan 8.250 nan 0.000 0.447 232 A N 0.416 123.249 122.820 0.022 0.000 2.204 232 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 232 A C 1.676 179.108 177.584 -0.254 0.000 1.165 232 A CA 1.417 53.383 52.037 -0.118 0.000 0.671 232 A CB -0.654 18.240 19.000 -0.176 0.000 0.792 232 A HN 0.250 nan 8.150 nan 0.000 0.473 233 F N -1.412 118.471 119.950 -0.111 0.000 2.656 233 F HA 0.242 4.768 4.527 -0.001 0.000 0.291 233 F C 1.124 176.887 175.800 -0.062 0.000 1.122 233 F CA -0.004 57.942 58.000 -0.089 0.000 1.427 233 F CB -0.049 38.907 39.000 -0.073 0.000 1.125 233 F HN 0.022 nan 8.300 nan 0.000 0.583 234 M N 3.167 122.714 119.600 -0.089 0.000 2.245 234 M HA 0.127 4.606 4.480 -0.001 0.000 0.344 234 M C -2.288 173.958 176.300 -0.090 0.000 1.170 234 M CA -2.034 53.050 55.300 -0.360 0.000 1.135 234 M CB -0.328 31.585 32.600 -1.144 0.000 1.574 234 M HN -0.193 nan 8.290 nan 0.000 0.452 235 P HA 0.003 nan 4.420 nan 0.000 0.269 235 P C -0.081 177.361 177.300 0.237 0.000 1.263 235 P CA -0.013 63.189 63.100 0.169 0.000 0.813 235 P CB 0.105 31.702 31.700 -0.172 0.000 0.868 236 S N 3.628 119.421 115.700 0.154 0.000 3.480 236 S HA -0.087 4.383 4.470 -0.001 0.000 0.411 236 S C 1.569 176.194 174.600 0.041 0.000 1.164 236 S CA 0.460 58.689 58.200 0.049 0.000 1.084 236 S CB -0.610 62.528 63.200 -0.104 0.000 0.759 236 S HN 0.585 nan 8.310 nan 0.000 0.515 237 T N 2.581 117.229 114.554 0.157 0.000 3.155 237 T HA -0.038 4.312 4.350 -0.001 0.000 0.264 237 T C 1.439 176.152 174.700 0.021 0.000 1.160 237 T CA 1.287 63.457 62.100 0.116 0.000 1.075 237 T CB -0.349 68.646 68.868 0.212 0.000 0.921 237 T HN 0.624 nan 8.240 nan 0.000 0.533 238 T N 1.135 115.665 114.554 -0.041 0.000 3.021 238 T HA 0.413 4.763 4.350 -0.001 0.000 0.245 238 T C 2.437 177.042 174.700 -0.158 0.000 1.028 238 T CA 0.450 62.509 62.100 -0.069 0.000 1.139 238 T CB -0.356 68.479 68.868 -0.054 0.000 0.884 238 T HN 0.501 nan 8.240 nan 0.000 0.457 239 A N 0.649 123.268 122.820 -0.336 0.000 2.014 239 A HA 0.117 4.436 4.320 -0.001 0.000 0.218 239 A C 0.281 177.536 177.584 -0.549 0.000 1.163 239 A CA 0.752 52.455 52.037 -0.557 0.000 0.652 239 A CB -0.438 17.988 19.000 -0.957 0.000 0.808 239 A HN 0.669 nan 8.150 nan 0.000 0.449 240 Y N -0.646 119.607 120.300 -0.077 0.000 2.628 240 Y HA 0.361 4.910 4.550 -0.001 0.000 0.354 240 Y C -2.817 172.945 175.900 -0.232 0.000 1.061 240 Y CA -2.649 55.355 58.100 -0.160 0.000 1.251 240 Y CB 0.778 39.106 38.460 -0.219 0.000 1.098 240 Y HN 0.072 nan 8.280 nan 0.000 0.626 241 P HA 0.086 nan 4.420 nan 0.000 0.273 241 P C -0.484 176.708 177.300 -0.181 0.000 1.250 241 P CA 0.117 63.177 63.100 -0.067 0.000 0.793 241 P CB 0.923 32.627 31.700 0.007 0.000 1.011 242 F N -0.561 119.406 119.950 0.028 0.000 2.461 242 F HA 0.257 4.783 4.527 -0.001 0.000 0.337 242 F C 1.406 177.217 175.800 0.019 0.000 1.079 242 F CA -0.643 57.368 58.000 0.020 0.000 1.032 242 F CB 0.268 39.274 39.000 0.011 0.000 1.327 242 F HN 0.265 nan 8.300 nan 0.000 0.491 243 N N 1.951 120.828 118.700 0.296 0.000 1.703 243 N HA -0.173 4.566 4.740 -0.001 0.000 0.308 243 N C -1.146 174.432 175.510 0.113 0.000 1.310 243 N CA 0.871 54.015 53.050 0.158 0.000 0.904 243 N CB -0.248 38.313 38.487 0.125 0.000 1.234 243 N HN 0.675 nan 8.380 nan 0.000 0.486 244 T N 1.917 116.522 114.554 0.086 0.000 2.786 244 T HA 0.361 4.710 4.350 -0.001 0.000 0.316 244 T C -0.429 174.303 174.700 0.052 0.000 1.503 244 T CA -0.584 61.554 62.100 0.064 0.000 1.019 244 T CB 1.720 70.627 68.868 0.064 0.000 1.415 244 T HN 0.364 nan 8.240 nan 0.000 0.496 245 T N 0.765 115.345 114.554 0.042 0.000 2.804 245 T HA 0.578 4.928 4.350 -0.001 0.000 0.272 245 T C 0.818 175.538 174.700 0.033 0.000 0.986 245 T CA 0.309 62.431 62.100 0.037 0.000 0.999 245 T CB 0.840 69.726 68.868 0.030 0.000 1.307 245 T HN 1.250 nan 8.240 nan 0.000 0.586 246 T N -0.725 113.846 114.554 0.028 0.000 7.879 246 T HA -0.241 4.108 4.350 -0.001 0.000 0.329 246 T C 0.676 175.393 174.700 0.028 0.000 1.790 246 T CA 1.620 63.735 62.100 0.025 0.000 2.688 246 T CB -1.071 67.810 68.868 0.021 0.000 2.624 246 T HN 0.631 nan 8.240 nan 0.000 1.233 247 R N 0.125 120.646 120.500 0.034 0.000 2.471 247 R HA 0.253 4.593 4.340 -0.001 0.000 0.326 247 R C -0.003 176.328 176.300 0.050 0.000 0.875 247 R CA 0.175 56.298 56.100 0.039 0.000 1.102 247 R CB -0.378 29.944 30.300 0.036 0.000 1.749 247 R HN 0.710 nan 8.270 nan 0.000 0.487 248 D N 1.940 122.371 120.400 0.050 0.000 3.450 248 D HA -0.179 4.461 4.640 -0.001 0.000 0.202 248 D C 0.439 176.793 176.300 0.090 0.000 1.070 248 D CA 1.583 55.621 54.000 0.063 0.000 0.743 248 D CB 0.666 41.496 40.800 0.049 0.000 1.157 248 D HN 0.236 nan 8.370 nan 0.000 0.557 249 S N 3.313 119.088 115.700 0.125 0.000 4.159 249 S HA -0.497 3.973 4.470 -0.001 0.000 0.538 249 S C 1.100 175.817 174.600 0.195 0.000 1.856 249 S CA 1.903 60.243 58.200 0.232 0.000 4.240 249 S CB -1.642 61.716 63.200 0.264 0.000 0.335 249 S HN 1.188 nan 8.310 nan 0.000 0.455 250 E N 3.004 123.319 120.200 0.191 0.000 2.495 250 E HA -0.354 3.995 4.350 -0.001 0.000 0.247 250 E C -0.092 176.598 176.600 0.151 0.000 1.346 250 E CA 1.642 58.134 56.400 0.155 0.000 0.705 250 E CB -2.315 27.444 29.700 0.098 0.000 1.251 250 E HN 0.979 nan 8.360 nan 0.000 0.405 251 N N -0.776 118.006 118.700 0.137 0.000 2.687 251 N HA 0.254 4.994 4.740 -0.001 0.000 0.275 251 N C -1.326 174.023 175.510 -0.267 0.000 1.789 251 N CA -0.766 52.266 53.050 -0.030 0.000 0.806 251 N CB 0.435 38.896 38.487 -0.043 0.000 1.256 251 N HN 0.058 nan 8.380 nan 0.000 0.500 252 Y N 0.506 120.670 120.300 -0.226 0.000 2.562 252 Y HA 0.604 5.154 4.550 -0.000 0.000 0.343 252 Y C -0.198 175.411 175.900 -0.484 0.000 1.025 252 Y CA -0.830 57.028 58.100 -0.404 0.000 1.082 252 Y CB 2.047 40.294 38.460 -0.355 0.000 1.264 252 Y HN 0.153 nan 8.280 nan 0.000 0.478 253 I N 3.346 123.636 120.570 -0.467 0.000 2.466 253 I HA 0.322 4.491 4.170 -0.001 0.000 0.289 253 I C -1.002 174.839 176.117 -0.460 0.000 1.026 253 I CA -0.641 60.473 61.300 -0.311 0.000 1.078 253 I CB 1.276 39.161 38.000 -0.192 0.000 1.249 253 I HN 0.554 nan 8.210 nan 0.000 0.429 254 H N 3.984 123.075 119.070 0.035 0.000 2.622 254 H HA 0.836 5.392 4.556 -0.001 0.000 0.363 254 H C -0.049 175.278 175.328 -0.002 0.000 1.151 254 H CA -0.699 55.325 56.048 -0.039 0.000 1.184 254 H CB 2.496 32.225 29.762 -0.055 0.000 1.643 254 H HN 0.824 nan 8.280 nan 0.000 0.531 255 G N 0.689 109.465 108.800 -0.039 0.000 2.342 255 G HA2 0.423 4.382 3.960 -0.001 0.000 0.297 255 G HA3 0.423 4.382 3.960 -0.001 0.000 0.297 255 G C -1.722 172.999 174.900 -0.300 0.000 1.313 255 G CA -0.740 44.325 45.100 -0.058 0.000 0.830 255 G HN 0.447 nan 8.290 nan 0.000 0.506 256 I N 0.193 120.638 120.570 -0.208 0.000 2.608 256 I HA 0.579 4.748 4.170 -0.001 0.000 0.295 256 I C 0.467 176.377 176.117 -0.345 0.000 1.049 256 I CA -0.836 60.260 61.300 -0.340 0.000 1.063 256 I CB 2.069 39.880 38.000 -0.314 0.000 1.248 256 I HN 0.937 nan 8.210 nan 0.000 0.424 257 C N 2.672 121.693 119.300 -0.465 0.000 3.235 257 C HA 0.799 5.258 4.460 -0.001 0.000 0.351 257 C C -1.157 173.532 174.990 -0.502 0.000 1.520 257 C CA -0.850 58.048 59.018 -0.199 0.000 1.474 257 C CB 1.520 29.294 27.740 0.057 0.000 2.019 257 C HN 0.666 nan 8.230 nan 0.000 0.446 258 Y N -1.472 118.901 120.300 0.121 0.000 2.581 258 Y HA 0.621 5.170 4.550 -0.001 0.000 0.345 258 Y C -0.835 175.179 175.900 0.190 0.000 1.036 258 Y CA -0.809 57.374 58.100 0.138 0.000 1.042 258 Y CB 1.332 39.841 38.460 0.081 0.000 1.289 258 Y HN 0.826 nan 8.280 nan 0.000 0.471 259 Y N 2.867 123.301 120.300 0.224 0.000 2.328 259 Y HA 0.566 5.115 4.550 -0.001 0.000 0.336 259 Y C -0.691 175.233 175.900 0.040 0.000 0.960 259 Y CA -1.516 56.671 58.100 0.145 0.000 1.134 259 Y CB 1.307 39.865 38.460 0.164 0.000 1.166 259 Y HN 0.747 nan 8.280 nan 0.000 0.464 260 M N 5.812 125.026 119.600 -0.642 0.000 2.249 260 M HA 0.309 4.788 4.480 -0.001 0.000 0.351 260 M C -0.037 175.741 176.300 -0.870 0.000 1.180 260 M CA -0.401 54.555 55.300 -0.574 0.000 1.127 260 M CB 0.832 33.221 32.600 -0.351 0.000 1.546 260 M HN 0.850 nan 8.290 nan 0.000 0.461 261 T N 1.299 115.455 114.554 -0.663 0.000 2.919 261 T HA 0.142 4.491 4.350 -0.001 0.000 0.302 261 T C 1.204 175.612 174.700 -0.487 0.000 1.031 261 T CA -0.272 61.434 62.100 -0.657 0.000 1.127 261 T CB 0.705 69.097 68.868 -0.792 0.000 0.952 261 T HN 0.840 nan 8.240 nan 0.000 0.540 262 S N 2.616 118.129 115.700 -0.311 0.000 2.353 262 S HA -0.223 4.246 4.470 -0.001 0.000 0.222 262 S C 1.819 176.392 174.600 -0.046 0.000 1.035 262 S CA 1.392 59.536 58.200 -0.094 0.000 1.025 262 S CB -1.064 62.199 63.200 0.105 0.000 0.902 262 S HN 0.966 nan 8.310 nan 0.000 0.440 263 Y N 1.741 122.008 120.300 -0.055 0.000 2.266 263 Y HA 0.456 5.005 4.550 -0.001 0.000 0.294 263 Y C 0.916 176.786 175.900 -0.050 0.000 1.127 263 Y CA -0.508 57.568 58.100 -0.040 0.000 1.140 263 Y CB -1.171 37.276 38.460 -0.021 0.000 1.071 263 Y HN 0.226 nan 8.280 nan 0.000 0.525 264 D N 0.647 120.612 120.400 -0.724 0.000 2.329 264 D HA 0.157 4.797 4.640 -0.001 0.000 0.246 264 D C 0.104 176.189 176.300 -0.358 0.000 1.111 264 D CA -0.444 53.303 54.000 -0.422 0.000 0.941 264 D CB 1.119 41.606 40.800 -0.521 0.000 1.169 264 D HN 0.119 nan 8.370 nan 0.000 0.441 265 R N 1.390 121.761 120.500 -0.215 0.000 2.978 265 R HA 0.269 4.609 4.340 -0.001 0.000 0.298 265 R C -0.299 175.888 176.300 -0.189 0.000 1.296 265 R CA -0.258 55.729 56.100 -0.188 0.000 1.181 265 R CB -0.510 29.722 30.300 -0.114 0.000 1.348 265 R HN 0.253 nan 8.270 nan 0.000 0.585 266 S N -0.743 114.808 115.700 -0.249 0.000 2.669 266 S HA 0.536 5.005 4.470 -0.001 0.000 0.270 266 S C -0.434 174.037 174.600 -0.215 0.000 1.225 266 S CA -0.603 57.485 58.200 -0.186 0.000 0.991 266 S CB 0.501 63.614 63.200 -0.146 0.000 0.987 266 S HN 0.299 nan 8.310 nan 0.000 0.552 267 L N 2.276 123.470 121.223 -0.049 0.000 2.365 267 L HA 0.561 4.901 4.340 -0.001 0.000 0.273 267 L C -1.118 175.993 176.870 0.402 0.000 1.000 267 L CA -0.479 54.400 54.840 0.066 0.000 0.819 267 L CB 1.556 43.650 42.059 0.059 0.000 1.284 267 L HN 0.622 nan 8.230 nan 0.000 0.418 268 F N 3.568 123.605 119.950 0.145 0.000 2.403 268 F HA 0.335 4.862 4.527 -0.001 0.000 0.355 268 F C -1.965 173.900 175.800 0.109 0.000 1.119 268 F CA -2.213 55.850 58.000 0.105 0.000 1.007 268 F CB 2.327 41.361 39.000 0.056 0.000 1.194 268 F HN 0.204 nan 8.300 nan 0.000 0.443 269 P HA 0.114 nan 4.420 nan 0.000 0.271 269 P C -1.071 176.148 177.300 -0.135 0.000 1.220 269 P CA 0.101 63.145 63.100 -0.094 0.000 0.768 269 P CB 1.231 32.899 31.700 -0.053 0.000 0.848 270 L N 1.499 122.607 121.223 -0.192 0.000 2.313 270 L HA 0.661 5.000 4.340 -0.001 0.000 0.268 270 L C -0.114 176.667 176.870 -0.148 0.000 1.010 270 L CA -1.067 53.713 54.840 -0.100 0.000 0.814 270 L CB 1.390 43.473 42.059 0.040 0.000 1.304 270 L HN 0.120 nan 8.230 nan 0.000 0.441 271 N N 2.168 120.809 118.700 -0.098 0.000 2.469 271 N HA 0.444 5.184 4.740 -0.001 0.000 0.253 271 N C -1.269 174.131 175.510 -0.183 0.000 0.970 271 N CA -0.168 52.794 53.050 -0.148 0.000 0.940 271 N CB 2.671 41.094 38.487 -0.107 0.000 1.128 271 N HN 0.700 nan 8.380 nan 0.000 0.503 272 I N 1.785 122.128 120.570 -0.379 0.000 2.354 272 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 272 I C -0.232 175.602 176.117 -0.471 0.000 0.989 272 I CA -0.411 60.536 61.300 -0.588 0.000 1.188 272 I CB 0.716 38.097 38.000 -1.031 0.000 1.342 272 I HN 0.415 nan 8.210 nan 0.000 0.457 273 S N 7.464 122.964 115.700 -0.334 0.000 2.482 273 S HA 0.672 5.142 4.470 -0.001 0.000 0.303 273 S C -0.709 173.668 174.600 -0.372 0.000 1.091 273 S CA -0.771 57.289 58.200 -0.232 0.000 1.057 273 S CB 1.737 64.975 63.200 0.063 0.000 1.031 273 S HN 0.546 nan 8.310 nan 0.000 0.485 274 I N 3.361 123.650 120.570 -0.468 0.000 2.382 274 I HA 0.267 4.437 4.170 -0.001 0.000 0.285 274 I C 1.069 176.792 176.117 -0.657 0.000 1.007 274 I CA -0.469 60.433 61.300 -0.664 0.000 1.142 274 I CB 1.557 39.052 38.000 -0.841 0.000 1.289 274 I HN 0.697 nan 8.210 nan 0.000 0.453 275 M N 5.523 124.701 119.600 -0.703 0.000 2.419 275 M HA 0.127 4.607 4.480 -0.001 0.000 0.264 275 M C 0.378 176.206 176.300 -0.787 0.000 1.082 275 M CA 0.594 55.347 55.300 -0.913 0.000 1.119 275 M CB 0.185 32.315 32.600 -0.785 0.000 1.398 275 M HN 0.473 nan 8.290 nan 0.000 0.453 276 L N 1.927 122.719 121.223 -0.718 0.000 3.420 276 L HA -0.269 4.071 4.340 -0.001 0.000 0.503 276 L C -0.184 176.369 176.870 -0.529 0.000 1.003 276 L CA 0.071 54.501 54.840 -0.683 0.000 1.060 276 L CB -1.431 40.046 42.059 -0.971 0.000 0.704 276 L HN 0.572 nan 8.230 nan 0.000 0.756 277 N N 0.866 119.313 118.700 -0.420 0.000 2.689 277 N HA -0.205 4.535 4.740 -0.001 0.000 0.263 277 N C 0.890 176.093 175.510 -0.512 0.000 0.987 277 N CA 1.060 53.754 53.050 -0.595 0.000 0.782 277 N CB -0.328 37.511 38.487 -1.081 0.000 0.903 277 N HN 0.713 nan 8.380 nan 0.000 0.547 278 S N 0.574 116.175 115.700 -0.164 0.000 2.516 278 S HA -0.140 4.329 4.470 -0.001 0.000 0.227 278 S C 0.876 175.590 174.600 0.191 0.000 1.221 278 S CA 1.442 59.617 58.200 -0.043 0.000 1.780 278 S CB 0.248 63.474 63.200 0.043 0.000 0.988 278 S HN 0.669 nan 8.310 nan 0.000 0.380 279 R N -0.174 120.561 120.500 0.392 0.000 2.799 279 R HA 0.529 4.869 4.340 -0.001 0.000 0.270 279 R C -1.021 175.475 176.300 0.327 0.000 1.010 279 R CA -0.945 55.425 56.100 0.451 0.000 0.916 279 R CB 1.094 31.523 30.300 0.216 0.000 1.228 279 R HN 0.535 nan 8.270 nan 0.000 0.469 280 M N 1.920 121.515 119.600 -0.007 0.000 2.261 280 M HA 0.291 4.771 4.480 -0.001 0.000 0.349 280 M C 0.158 176.376 176.300 -0.137 0.000 1.305 280 M CA -0.499 54.688 55.300 -0.188 0.000 1.240 280 M CB 1.084 33.385 32.600 -0.498 0.000 1.394 280 M HN 0.715 nan 8.290 nan 0.000 0.438 281 I N 1.421 121.891 120.570 -0.168 0.000 2.916 281 I HA 0.054 4.223 4.170 -0.001 0.000 0.267 281 I C -0.131 175.864 176.117 -0.203 0.000 1.263 281 I CA 0.883 62.067 61.300 -0.193 0.000 1.471 281 I CB 0.088 37.915 38.000 -0.287 0.000 1.089 281 I HN 0.727 nan 8.210 nan 0.000 0.468 282 S N -1.800 113.769 115.700 -0.219 0.000 2.595 282 S HA 0.232 4.702 4.470 -0.001 0.000 0.281 282 S C 0.685 175.198 174.600 -0.145 0.000 1.117 282 S CA -0.125 57.975 58.200 -0.167 0.000 0.873 282 S CB 1.699 64.795 63.200 -0.173 0.000 1.108 282 S HN 0.103 nan 8.310 nan 0.000 0.477 283 S N 1.375 117.009 115.700 -0.110 0.000 2.474 283 S HA -0.081 4.388 4.470 -0.001 0.000 0.235 283 S C 1.054 175.598 174.600 -0.093 0.000 0.997 283 S CA 1.518 59.660 58.200 -0.097 0.000 0.949 283 S CB -0.599 62.559 63.200 -0.070 0.000 0.766 283 S HN 0.767 nan 8.310 nan 0.000 0.517 284 N N 0.239 118.888 118.700 -0.084 0.000 2.235 284 N HA 0.118 4.858 4.740 -0.001 0.000 0.209 284 N C -0.499 174.979 175.510 -0.053 0.000 1.122 284 N CA -0.298 52.718 53.050 -0.057 0.000 0.845 284 N CB 0.438 38.906 38.487 -0.032 0.000 1.004 284 N HN 0.132 nan 8.380 nan 0.000 0.499 285 V N 1.157 121.009 119.914 -0.103 0.000 2.461 285 V HA 0.360 4.479 4.120 -0.001 0.000 0.275 285 V C 0.903 176.891 176.094 -0.177 0.000 1.047 285 V CA -0.239 62.012 62.300 -0.082 0.000 0.955 285 V CB 1.037 32.785 31.823 -0.125 0.000 0.988 285 V HN 0.361 nan 8.190 nan 0.000 0.471 286 A N 3.956 126.719 122.820 -0.095 0.000 1.970 286 A HA 0.459 4.779 4.320 -0.001 0.000 0.204 286 A C 0.360 177.679 177.584 -0.442 0.000 1.325 286 A CA 0.501 52.321 52.037 -0.362 0.000 0.767 286 A CB 0.288 19.070 19.000 -0.363 0.000 0.949 286 A HN 0.683 nan 8.150 nan 0.000 0.481 287 Y N -2.050 118.492 120.300 0.404 0.000 2.638 287 Y HA 0.741 5.291 4.550 -0.001 0.000 0.339 287 Y C -0.014 176.204 175.900 0.530 0.000 1.084 287 Y CA -0.810 57.593 58.100 0.504 0.000 1.068 287 Y CB 1.749 40.342 38.460 0.221 0.000 1.294 287 Y HN 0.340 nan 8.280 nan 0.000 0.480 288 A N 1.133 124.253 122.820 0.500 0.000 2.589 288 A HA 0.839 5.159 4.320 -0.001 0.000 0.296 288 A C -1.881 175.691 177.584 -0.020 0.000 1.062 288 A CA -0.607 51.591 52.037 0.269 0.000 0.686 288 A CB 1.114 20.256 19.000 0.238 0.000 1.282 288 A HN 0.664 nan 8.150 nan 0.000 0.404 289 I N 1.794 122.316 120.570 -0.079 0.000 2.517 289 I HA 0.299 4.468 4.170 -0.001 0.000 0.280 289 I C -0.281 175.624 176.117 -0.354 0.000 1.061 289 I CA -0.160 60.958 61.300 -0.303 0.000 1.091 289 I CB 1.877 39.746 38.000 -0.218 0.000 1.205 289 I HN 0.813 nan 8.210 nan 0.000 0.459 290 Q N 6.254 125.775 119.800 -0.465 0.000 2.278 290 Q HA 0.508 4.847 4.340 -0.001 0.000 0.257 290 Q C -1.664 174.060 176.000 -0.461 0.000 0.928 290 Q CA -0.503 55.103 55.803 -0.328 0.000 0.932 290 Q CB 1.202 29.788 28.738 -0.253 0.000 1.221 290 Q HN 0.439 nan 8.270 nan 0.000 0.434 291 F N 2.315 122.136 119.950 -0.215 0.000 2.420 291 F HA 0.426 4.952 4.527 -0.001 0.000 0.342 291 F C 0.124 175.757 175.800 -0.278 0.000 1.113 291 F CA -0.603 57.176 58.000 -0.369 0.000 1.059 291 F CB 1.681 40.445 39.000 -0.393 0.000 1.128 291 F HN 0.539 nan 8.300 nan 0.000 0.475 292 E N 3.015 123.067 120.200 -0.247 0.000 2.263 292 E HA 0.264 4.613 4.350 -0.001 0.000 0.268 292 E C -1.682 174.837 176.600 -0.134 0.000 0.884 292 E CA -0.597 55.778 56.400 -0.042 0.000 0.766 292 E CB 1.468 31.168 29.700 0.001 0.000 1.196 292 E HN 0.533 nan 8.360 nan 0.000 0.416 293 W N 2.343 123.664 121.300 0.035 0.000 2.627 293 W HA 0.444 5.103 4.660 -0.001 0.000 0.339 293 W C -0.227 176.305 176.519 0.022 0.000 1.058 293 W CA -0.700 56.654 57.345 0.015 0.000 1.223 293 W CB 1.998 31.492 29.460 0.057 0.000 1.389 293 W HN 0.501 nan 8.180 nan 0.000 0.541 294 N N 2.399 121.214 118.700 0.192 0.000 2.519 294 N HA 0.311 5.051 4.740 -0.001 0.000 0.291 294 N C -1.996 173.527 175.510 0.022 0.000 1.107 294 N CA -0.487 52.620 53.050 0.095 0.000 0.904 294 N CB 1.328 39.834 38.487 0.031 0.000 1.500 294 N HN 0.282 nan 8.380 nan 0.000 0.510 295 L N 3.335 124.556 121.223 -0.003 0.000 2.325 295 L HA 0.693 5.033 4.340 -0.001 0.000 0.279 295 L C -0.631 176.182 176.870 -0.094 0.000 1.054 295 L CA -0.013 54.750 54.840 -0.128 0.000 0.804 295 L CB 0.952 42.846 42.059 -0.275 0.000 1.200 295 L HN 0.716 nan 8.230 nan 0.000 0.436 296 N N 3.732 122.358 118.700 -0.123 0.000 2.926 296 N HA 0.364 5.104 4.740 -0.001 0.000 0.201 296 N C -1.137 174.294 175.510 -0.131 0.000 1.419 296 N CA 0.579 53.569 53.050 -0.101 0.000 0.838 296 N CB 0.781 39.222 38.487 -0.077 0.000 1.534 296 N HN 0.849 nan 8.380 nan 0.000 0.569 297 A N 0.364 123.080 122.820 -0.172 0.000 3.533 297 A HA 0.816 5.136 4.320 -0.001 0.000 0.189 297 A C -0.475 176.999 177.584 -0.184 0.000 1.339 297 A CA 0.130 52.032 52.037 -0.224 0.000 1.552 297 A CB 0.131 18.891 19.000 -0.401 0.000 1.591 297 A HN 0.574 nan 8.150 nan 0.000 0.603 298 S N 0.225 115.785 115.700 -0.233 0.000 2.387 298 S HA 0.544 5.013 4.470 -0.001 0.000 0.211 298 S C -1.373 173.163 174.600 -0.107 0.000 1.055 298 S CA -0.387 57.730 58.200 -0.138 0.000 1.133 298 S CB 0.630 63.764 63.200 -0.109 0.000 1.235 298 S HN 0.659 nan 8.310 nan 0.000 0.425 299 E N 0.003 120.185 120.200 -0.029 0.000 7.104 299 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 299 E C -0.680 176.072 176.600 0.253 0.000 1.022 299 E CA 0.437 56.888 56.400 0.085 0.000 1.596 299 E CB -1.194 28.562 29.700 0.093 0.000 0.920 299 E HN 0.791 nan 8.360 nan 0.000 0.283 300 S N 2.365 118.256 115.700 0.319 0.000 2.681 300 S HA 0.647 5.117 4.470 -0.001 0.000 0.299 300 S C -2.452 172.372 174.600 0.374 0.000 1.113 300 S CA -1.585 56.963 58.200 0.579 0.000 1.013 300 S CB 1.331 64.744 63.200 0.354 0.000 1.076 300 S HN 0.061 nan 8.310 nan 0.000 0.534 301 P HA -0.044 nan 4.420 nan 0.000 0.169 301 P C -0.853 176.612 177.300 0.276 0.000 0.959 301 P CA 0.589 63.865 63.100 0.293 0.000 1.293 301 P CB -0.464 31.395 31.700 0.265 0.000 1.566 302 E N 2.244 122.586 120.200 0.238 0.000 1.985 302 E HA 0.215 4.565 4.350 -0.001 0.000 0.268 302 E C 0.443 177.114 176.600 0.118 0.000 1.219 302 E CA 0.233 56.725 56.400 0.153 0.000 0.942 302 E CB -0.220 29.548 29.700 0.114 0.000 1.045 302 E HN 0.212 nan 8.360 nan 0.000 0.413 303 S N 3.681 119.449 115.700 0.114 0.000 5.515 303 S HA 0.245 4.715 4.470 -0.001 0.000 0.145 303 S C 0.149 174.789 174.600 0.066 0.000 1.350 303 S CA 0.337 58.587 58.200 0.083 0.000 1.034 303 S CB -0.097 63.172 63.200 0.116 0.000 2.011 303 S HN 0.552 nan 8.310 nan 0.000 0.655 304 N N -0.588 118.156 118.700 0.073 0.000 2.465 304 N HA -0.054 4.686 4.740 -0.001 0.000 0.328 304 N C 0.852 176.391 175.510 0.047 0.000 1.406 304 N CA 0.825 53.902 53.050 0.044 0.000 2.699 304 N CB -0.775 37.725 38.487 0.023 0.000 1.905 304 N HN 0.375 nan 8.380 nan 0.000 1.142 305 I N 2.905 123.512 120.570 0.063 0.000 2.479 305 I HA -0.110 4.060 4.170 -0.001 0.000 0.258 305 I C 1.491 177.650 176.117 0.070 0.000 1.165 305 I CA 1.309 62.644 61.300 0.057 0.000 1.422 305 I CB -1.801 36.241 38.000 0.070 0.000 1.087 305 I HN 0.312 nan 8.210 nan 0.000 0.441 306 A N 1.163 124.049 122.820 0.110 0.000 3.157 306 A HA -0.093 4.227 4.320 -0.001 0.000 0.290 306 A C 1.545 179.169 177.584 0.067 0.000 1.945 306 A CA 0.667 52.804 52.037 0.167 0.000 1.315 306 A CB -1.096 17.994 19.000 0.151 0.000 0.895 306 A HN 0.389 nan 8.150 nan 0.000 0.588 307 T N 1.416 116.009 114.554 0.065 0.000 3.139 307 T HA -0.018 4.331 4.350 -0.001 0.000 0.267 307 T C 0.882 175.574 174.700 -0.013 0.000 1.164 307 T CA 0.790 62.896 62.100 0.010 0.000 1.075 307 T CB -0.933 67.941 68.868 0.010 0.000 0.904 307 T HN 0.895 nan 8.240 nan 0.000 0.540 308 L N 2.165 123.410 121.223 0.036 0.000 3.844 308 L HA -0.175 4.165 4.340 -0.001 0.000 0.580 308 L C -0.737 176.125 176.870 -0.013 0.000 1.156 308 L CA 0.091 54.888 54.840 -0.072 0.000 0.848 308 L CB -1.026 40.766 42.059 -0.445 0.000 1.283 308 L HN 0.112 nan 8.230 nan 0.000 0.803 309 T N 1.683 116.360 114.554 0.204 0.000 2.801 309 T HA 0.407 4.757 4.350 -0.001 0.000 0.306 309 T C 0.470 175.291 174.700 0.202 0.000 1.020 309 T CA 0.235 62.400 62.100 0.108 0.000 0.948 309 T CB 0.888 69.795 68.868 0.065 0.000 0.962 309 T HN 0.590 nan 8.240 nan 0.000 0.465 310 T N 1.259 115.868 114.554 0.091 0.000 2.832 310 T HA 0.461 4.811 4.350 -0.001 0.000 0.296 310 T C 0.746 175.542 174.700 0.159 0.000 0.968 310 T CA -0.958 61.228 62.100 0.143 0.000 1.107 310 T CB 0.646 69.471 68.868 -0.072 0.000 0.916 310 T HN 0.511 nan 8.240 nan 0.000 0.517 311 S N 3.284 119.104 115.700 0.200 0.000 2.584 311 S HA 0.340 4.809 4.470 -0.001 0.000 0.270 311 S C -2.561 172.120 174.600 0.135 0.000 1.346 311 S CA -1.177 57.121 58.200 0.163 0.000 1.018 311 S CB -0.481 62.830 63.200 0.185 0.000 0.899 311 S HN 0.622 nan 8.310 nan 0.000 0.542 312 P HA 0.137 nan 4.420 nan 0.000 0.265 312 P C -1.049 176.105 177.300 -0.243 0.000 1.187 312 P CA 0.161 63.165 63.100 -0.161 0.000 0.766 312 P CB 0.053 31.646 31.700 -0.178 0.000 0.820 313 F N 4.916 124.697 119.950 -0.281 0.000 2.434 313 F HA 0.448 4.974 4.527 -0.000 0.000 0.355 313 F C -0.990 174.863 175.800 0.087 0.000 1.115 313 F CA -1.553 56.324 58.000 -0.206 0.000 1.010 313 F CB 0.182 39.202 39.000 0.033 0.000 1.234 313 F HN 0.137 nan 8.300 nan 0.000 0.439 314 F N 7.948 127.592 119.950 -0.509 0.000 2.472 314 F HA 0.388 4.915 4.527 -0.000 0.000 0.364 314 F C -0.165 175.283 175.800 -0.587 0.000 1.090 314 F CA -0.767 56.970 58.000 -0.438 0.000 1.188 314 F CB 0.236 39.108 39.000 -0.214 0.000 1.105 314 F HN 0.389 nan 8.300 nan 0.000 0.536 315 F N -0.114 119.685 119.950 -0.252 0.000 2.629 315 F HA 0.863 5.390 4.527 -0.000 0.000 0.316 315 F C -1.017 174.751 175.800 -0.054 0.000 1.081 315 F CA -1.223 56.653 58.000 -0.206 0.000 0.954 315 F CB 1.662 40.548 39.000 -0.189 0.000 1.337 315 F HN 0.185 nan 8.300 nan 0.000 0.474 316 S N 0.728 116.550 115.700 0.203 0.000 2.540 316 S HA 0.719 5.189 4.470 -0.001 0.000 0.275 316 S C -1.853 172.869 174.600 0.203 0.000 1.123 316 S CA -0.744 57.479 58.200 0.039 0.000 0.907 316 S CB 1.699 64.885 63.200 -0.025 0.000 1.081 316 S HN 0.875 nan 8.310 nan 0.000 0.476 317 Y N -0.907 119.476 120.300 0.139 0.000 2.597 317 Y HA 0.773 5.323 4.550 -0.001 0.000 0.340 317 Y C -1.301 174.701 175.900 0.170 0.000 1.097 317 Y CA -1.559 56.653 58.100 0.186 0.000 1.037 317 Y CB 0.205 38.741 38.460 0.126 0.000 1.305 317 Y HN 0.413 nan 8.280 nan 0.000 0.463 318 I N 2.431 123.258 120.570 0.428 0.000 2.436 318 I HA 0.128 4.298 4.170 -0.001 0.000 0.289 318 I C 0.918 177.154 176.117 0.198 0.000 1.083 318 I CA 0.433 61.835 61.300 0.169 0.000 1.372 318 I CB 0.775 38.785 38.000 0.017 0.000 1.408 318 I HN 0.802 nan 8.210 nan 0.000 0.516 319 T N 4.832 119.416 114.554 0.050 0.000 2.932 319 T HA 0.026 4.376 4.350 -0.001 0.000 0.312 319 T C 0.226 174.931 174.700 0.008 0.000 1.071 319 T CA -0.508 61.607 62.100 0.026 0.000 1.128 319 T CB 0.348 69.148 68.868 -0.114 0.000 0.984 319 T HN 0.631 nan 8.240 nan 0.000 0.549 320 E N 3.304 123.504 120.200 -0.000 0.000 2.384 320 E HA 0.067 4.417 4.350 -0.001 0.000 0.266 320 E C 0.927 177.522 176.600 -0.008 0.000 1.012 320 E CA -0.056 56.349 56.400 0.008 0.000 0.901 320 E CB 0.258 29.946 29.700 -0.019 0.000 0.967 320 E HN 0.654 nan 8.360 nan 0.000 0.435 321 D N 2.480 122.887 120.400 0.012 0.000 2.978 321 D HA -0.257 4.383 4.640 -0.001 0.000 0.235 321 D C 0.265 176.558 176.300 -0.011 0.000 1.081 321 D CA 2.478 56.479 54.000 0.002 0.000 0.925 321 D CB -0.130 40.684 40.800 0.023 0.000 1.070 321 D HN 0.729 nan 8.370 nan 0.000 0.494 322 D N 0.000 120.403 120.400 0.005 0.000 6.856 322 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 322 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 322 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683