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 2ar9_1_D DATA FIRST_RESID 140 DATA SEQUENCE GALESLRGNA DLAYILSMEP CGHCLIINNV NFCRESGLRT RTGSNIDCEK DATA SEQUENCE LRRRFSSLHF MVEVKGDLTA KKMVLALLEL ARQDHGALDC CVVVILSHGC DATA SEQUENCE QASHLQFPGA VYGTDGCPVS VEKIVNIFNG TSCPSLGGKP KLFFIQASGX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXLPTPS DATA SEQUENCE DIFVSYSTFP GFVSWRDPKS GSWYVETLDD IFEQWAHSED LQSLLLRVAN DATA SEQUENCE AVSVKGIYKQ MPCIVSMLRK KLFFKTS 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 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 140 G C 0.000 174.883 174.900 -0.029 0.000 0.946 140 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 141 A N 2.182 124.989 122.820 -0.021 0.000 1.858 141 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 141 A C 2.359 179.922 177.584 -0.034 0.000 1.190 141 A CA 2.101 54.126 52.037 -0.020 0.000 0.617 141 A CB -0.380 18.616 19.000 -0.007 0.000 0.827 141 A HN 1.421 nan 8.150 nan 0.000 0.443 142 L N -0.276 120.923 121.223 -0.039 0.000 2.046 142 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 142 L C 2.207 178.984 176.870 -0.154 0.000 1.077 142 L CA 2.838 57.631 54.840 -0.079 0.000 0.747 142 L CB -0.699 41.323 42.059 -0.062 0.000 0.896 142 L HN 0.431 nan 8.230 nan 0.000 0.432 143 E N -0.311 119.821 120.200 -0.113 0.000 2.070 143 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 143 E C 2.201 178.729 176.600 -0.120 0.000 1.004 143 E CA 1.782 58.110 56.400 -0.120 0.000 0.805 143 E CB -0.355 29.301 29.700 -0.073 0.000 0.744 143 E HN 0.613 nan 8.360 nan 0.000 0.451 144 S N 0.145 115.794 115.700 -0.085 0.000 2.348 144 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 144 S C 1.960 176.511 174.600 -0.082 0.000 1.033 144 S CA 1.015 59.174 58.200 -0.068 0.000 1.010 144 S CB -0.513 62.662 63.200 -0.043 0.000 0.891 144 S HN 0.308 nan 8.310 nan 0.000 0.442 145 L N 1.411 122.584 121.223 -0.084 0.000 1.978 145 L HA -0.277 4.063 4.340 -0.000 0.000 0.218 145 L C 2.680 179.465 176.870 -0.143 0.000 1.075 145 L CA 1.700 56.502 54.840 -0.063 0.000 0.767 145 L CB -0.276 41.775 42.059 -0.014 0.000 0.890 145 L HN 0.263 nan 8.230 nan 0.000 0.434 146 R N -0.772 119.506 120.500 -0.371 0.000 2.103 146 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 146 R C 1.875 178.057 176.300 -0.196 0.000 1.142 146 R CA 1.398 57.206 56.100 -0.488 0.000 0.960 146 R CB -0.697 29.268 30.300 -0.558 0.000 0.858 146 R HN 0.531 nan 8.270 nan 0.000 0.439 147 G N 0.031 108.748 108.800 -0.138 0.000 3.141 147 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 147 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 147 G C 0.025 174.895 174.900 -0.050 0.000 1.170 147 G CA -0.391 44.662 45.100 -0.079 0.000 0.769 147 G HN 0.096 nan 8.290 nan 0.000 0.546 148 N N 1.354 120.027 118.700 -0.044 0.000 2.469 148 N HA 0.322 5.062 4.740 -0.000 0.000 0.239 148 N C 1.405 176.899 175.510 -0.026 0.000 1.053 148 N CA 0.147 53.178 53.050 -0.030 0.000 0.937 148 N CB 1.414 39.886 38.487 -0.024 0.000 1.163 148 N HN 0.016 nan 8.380 nan 0.000 0.509 149 A N 3.211 126.015 122.820 -0.027 0.000 2.076 149 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 149 A C 1.404 178.955 177.584 -0.055 0.000 1.160 149 A CA 1.225 53.244 52.037 -0.030 0.000 0.653 149 A CB 0.044 19.032 19.000 -0.020 0.000 0.801 149 A HN 0.674 nan 8.150 nan 0.000 0.455 150 D N -0.717 119.652 120.400 -0.051 0.000 2.305 150 D HA 0.078 4.718 4.640 -0.000 0.000 0.206 150 D C 1.451 177.701 176.300 -0.083 0.000 0.974 150 D CA 0.638 54.600 54.000 -0.064 0.000 0.871 150 D CB 0.142 40.916 40.800 -0.043 0.000 0.947 150 D HN 0.457 nan 8.370 nan 0.000 0.516 151 L N -0.036 121.151 121.223 -0.061 0.000 2.693 151 L HA 0.358 4.697 4.340 -0.000 0.000 0.235 151 L C 0.407 177.253 176.870 -0.040 0.000 1.127 151 L CA -0.126 54.685 54.840 -0.049 0.000 0.914 151 L CB 0.681 42.736 42.059 -0.008 0.000 1.193 151 L HN -0.160 nan 8.230 nan 0.000 0.502 152 A N -1.223 121.566 122.820 -0.052 0.000 2.488 152 A HA 0.535 4.854 4.320 -0.000 0.000 0.295 152 A C -1.563 176.017 177.584 -0.007 0.000 1.045 152 A CA -0.448 51.598 52.037 0.015 0.000 0.703 152 A CB 0.483 19.601 19.000 0.197 0.000 1.271 152 A HN 0.096 nan 8.150 nan 0.000 0.400 153 Y N 3.291 123.609 120.300 0.030 0.000 2.784 153 Y HA 0.121 4.671 4.550 -0.000 0.000 0.355 153 Y C 0.832 176.748 175.900 0.026 0.000 1.198 153 Y CA 0.136 58.244 58.100 0.014 0.000 1.588 153 Y CB -0.097 38.356 38.460 -0.011 0.000 1.220 153 Y HN 0.369 nan 8.280 nan 0.000 0.517 154 I N 5.335 125.989 120.570 0.140 0.000 2.556 154 I HA -0.026 4.144 4.170 -0.000 0.000 0.284 154 I C -0.226 175.936 176.117 0.076 0.000 1.114 154 I CA -0.414 60.937 61.300 0.085 0.000 1.418 154 I CB 0.565 38.588 38.000 0.038 0.000 1.394 154 I HN 0.383 nan 8.210 nan 0.000 0.552 155 L N 7.127 128.380 121.223 0.051 0.000 2.321 155 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 155 L C 1.376 178.232 176.870 -0.023 0.000 1.050 155 L CA 0.073 54.922 54.840 0.016 0.000 0.893 155 L CB 0.329 42.398 42.059 0.016 0.000 1.272 155 L HN 0.721 nan 8.230 nan 0.000 0.435 156 S N 1.818 117.505 115.700 -0.022 0.000 2.371 156 S HA 0.112 4.581 4.470 -0.000 0.000 0.221 156 S C 1.174 175.740 174.600 -0.057 0.000 1.036 156 S CA -0.062 58.117 58.200 -0.035 0.000 0.965 156 S CB 0.191 63.380 63.200 -0.018 0.000 0.845 156 S HN 0.409 nan 8.310 nan 0.000 0.475 157 M N 2.022 121.589 119.600 -0.055 0.000 2.184 157 M HA 0.363 4.843 4.480 -0.000 0.000 0.296 157 M C -0.151 176.088 176.300 -0.102 0.000 1.165 157 M CA 0.720 55.981 55.300 -0.066 0.000 1.175 157 M CB 0.295 32.863 32.600 -0.054 0.000 1.392 157 M HN 0.478 nan 8.290 nan 0.000 0.457 158 E N 2.035 122.185 120.200 -0.083 0.000 2.313 158 E HA 0.423 4.773 4.350 -0.000 0.000 0.280 158 E C -2.313 174.259 176.600 -0.046 0.000 0.898 158 E CA -1.155 55.199 56.400 -0.078 0.000 0.803 158 E CB 1.250 30.913 29.700 -0.062 0.000 1.286 158 E HN 0.409 nan 8.360 nan 0.000 0.401 159 P HA 0.012 nan 4.420 nan 0.000 0.280 159 P C 0.432 177.621 177.300 -0.185 0.000 1.278 159 P CA -0.407 62.643 63.100 -0.083 0.000 0.787 159 P CB 0.765 32.417 31.700 -0.079 0.000 1.163 160 C N -2.038 117.050 119.300 -0.352 0.000 2.504 160 C HA 0.438 4.898 4.460 -0.000 0.000 0.279 160 C C 1.167 175.911 174.990 -0.411 0.000 1.358 160 C CA 1.292 60.019 59.018 -0.485 0.000 1.747 160 C CB -1.149 26.055 27.740 -0.893 0.000 2.037 160 C HN 0.905 nan 8.230 nan 0.000 0.503 161 G N -1.570 106.996 108.800 -0.391 0.000 2.333 161 G HA2 0.260 4.220 3.960 -0.000 0.000 0.288 161 G HA3 0.260 4.220 3.960 -0.000 0.000 0.288 161 G C -1.668 173.266 174.900 0.056 0.000 1.286 161 G CA -0.591 44.448 45.100 -0.101 0.000 0.865 161 G HN 0.259 nan 8.290 nan 0.000 0.506 162 H N -1.280 117.954 119.070 0.274 0.000 2.482 162 H HA 0.611 5.166 4.556 -0.000 0.000 0.344 162 H C -0.433 175.000 175.328 0.175 0.000 1.151 162 H CA 0.245 56.431 56.048 0.231 0.000 1.300 162 H CB 1.741 31.638 29.762 0.225 0.000 1.494 162 H HN 0.665 nan 8.280 nan 0.000 0.542 163 C N 4.826 124.249 119.300 0.206 0.000 2.522 163 C HA 0.358 4.817 4.460 -0.000 0.000 0.344 163 C C -1.082 173.858 174.990 -0.084 0.000 1.104 163 C CA -0.795 58.166 59.018 -0.094 0.000 1.317 163 C CB -0.920 26.661 27.740 -0.266 0.000 1.896 163 C HN 0.604 nan 8.230 nan 0.000 0.443 164 L N 7.515 128.664 121.223 -0.123 0.000 2.272 164 L HA 0.714 5.054 4.340 -0.000 0.000 0.289 164 L C -0.563 176.243 176.870 -0.105 0.000 1.032 164 L CA -0.110 54.688 54.840 -0.071 0.000 0.810 164 L CB 0.980 43.029 42.059 -0.017 0.000 1.205 164 L HN 0.659 nan 8.230 nan 0.000 0.422 165 I N 6.718 127.246 120.570 -0.072 0.000 2.354 165 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 165 I C -0.341 175.763 176.117 -0.022 0.000 1.007 165 I CA -0.390 60.875 61.300 -0.059 0.000 1.167 165 I CB 1.230 39.199 38.000 -0.050 0.000 1.320 165 I HN 0.501 nan 8.210 nan 0.000 0.458 166 I N 5.958 126.524 120.570 -0.007 0.000 2.396 166 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 166 I C 0.323 176.443 176.117 0.005 0.000 0.999 166 I CA -0.123 61.178 61.300 0.003 0.000 1.310 166 I CB 1.024 39.036 38.000 0.020 0.000 1.404 166 I HN 0.640 nan 8.210 nan 0.000 0.496 167 N N 5.578 124.274 118.700 -0.007 0.000 2.762 167 N HA 0.192 4.932 4.740 -0.000 0.000 0.252 167 N C -1.044 174.447 175.510 -0.031 0.000 1.269 167 N CA -0.612 52.436 53.050 -0.004 0.000 0.799 167 N CB 0.410 38.893 38.487 -0.006 0.000 1.173 167 N HN 0.532 nan 8.380 nan 0.000 0.516 168 N N 2.141 120.826 118.700 -0.026 0.000 2.416 168 N HA 0.057 4.797 4.740 -0.000 0.000 0.265 168 N C 0.784 176.241 175.510 -0.088 0.000 1.195 168 N CA -0.012 52.942 53.050 -0.160 0.000 0.943 168 N CB 1.966 40.363 38.487 -0.150 0.000 1.115 168 N HN 0.269 nan 8.380 nan 0.000 0.481 169 V N 1.736 121.550 119.914 -0.167 0.000 3.151 169 V HA 0.123 4.242 4.120 -0.000 0.000 0.241 169 V C 0.325 176.470 176.094 0.085 0.000 1.173 169 V CA 0.554 62.871 62.300 0.028 0.000 1.154 169 V CB 0.152 31.977 31.823 0.003 0.000 0.898 169 V HN 0.569 nan 8.190 nan 0.000 0.473 170 N N 0.831 119.438 118.700 -0.155 0.000 2.446 170 N HA 0.509 5.249 4.740 -0.000 0.000 0.265 170 N C -1.599 173.773 175.510 -0.231 0.000 0.975 170 N CA -0.101 52.930 53.050 -0.032 0.000 0.928 170 N CB 1.826 40.290 38.487 -0.037 0.000 1.160 170 N HN 0.128 nan 8.380 nan 0.000 0.495 171 F N 0.790 120.769 119.950 0.049 0.000 2.492 171 F HA 0.342 4.869 4.527 -0.000 0.000 0.327 171 F C 1.441 177.252 175.800 0.019 0.000 1.079 171 F CA -1.355 56.672 58.000 0.045 0.000 0.967 171 F CB 0.604 39.650 39.000 0.078 0.000 1.169 171 F HN 0.436 nan 8.300 nan 0.000 0.472 172 C N 2.248 121.634 119.300 0.143 0.000 2.812 172 C HA 0.087 4.547 4.460 -0.000 0.000 0.395 172 C C 2.081 177.120 174.990 0.082 0.000 1.256 172 C CA -0.620 58.445 59.018 0.079 0.000 1.962 172 C CB 0.185 27.954 27.740 0.050 0.000 2.701 172 C HN 1.042 nan 8.230 nan 0.000 0.702 173 R N 0.488 121.016 120.500 0.047 0.000 2.090 173 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 173 R C 2.375 178.683 176.300 0.013 0.000 1.110 173 R CA 1.892 58.011 56.100 0.032 0.000 0.973 173 R CB -0.452 29.861 30.300 0.021 0.000 0.869 173 R HN 0.985 nan 8.270 nan 0.000 0.440 174 E N 0.465 120.670 120.200 0.008 0.000 2.160 174 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 174 E C 1.714 178.299 176.600 -0.025 0.000 0.991 174 E CA 1.624 58.020 56.400 -0.006 0.000 0.810 174 E CB 0.025 29.723 29.700 -0.003 0.000 0.742 174 E HN 0.360 nan 8.360 nan 0.000 0.466 175 S N -0.786 114.900 115.700 -0.023 0.000 2.374 175 S HA -0.147 4.322 4.470 -0.000 0.000 0.227 175 S C 1.931 176.458 174.600 -0.121 0.000 1.037 175 S CA 1.638 59.791 58.200 -0.078 0.000 1.024 175 S CB -0.735 62.445 63.200 -0.033 0.000 0.861 175 S HN 0.628 nan 8.310 nan 0.000 0.456 176 G N 0.963 109.714 108.800 -0.082 0.000 2.268 176 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.240 176 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.240 176 G C 0.071 174.882 174.900 -0.148 0.000 1.010 176 G CA 0.167 45.210 45.100 -0.095 0.000 0.618 176 G HN 0.640 nan 8.290 nan 0.000 0.516 177 L N 2.771 123.854 121.223 -0.232 0.000 2.499 177 L HA 0.343 4.682 4.340 -0.000 0.000 0.273 177 L C 1.630 178.369 176.870 -0.218 0.000 1.195 177 L CA -0.400 54.182 54.840 -0.430 0.000 0.882 177 L CB 0.293 41.962 42.059 -0.650 0.000 1.133 177 L HN 0.523 nan 8.230 nan 0.000 0.483 178 R N 1.330 121.735 120.500 -0.158 0.000 2.649 178 R HA 0.283 4.622 4.340 -0.000 0.000 0.270 178 R C -0.404 176.025 176.300 0.214 0.000 1.105 178 R CA -0.808 55.324 56.100 0.054 0.000 1.193 178 R CB -0.193 30.138 30.300 0.051 0.000 1.120 178 R HN 0.413 nan 8.270 nan 0.000 0.561 179 T N 2.275 116.940 114.554 0.185 0.000 2.775 179 T HA 0.078 4.428 4.350 -0.000 0.000 0.281 179 T C 0.364 175.163 174.700 0.165 0.000 0.908 179 T CA -0.170 62.062 62.100 0.221 0.000 1.123 179 T CB -0.034 68.914 68.868 0.133 0.000 0.879 179 T HN 0.337 nan 8.240 nan 0.000 0.547 180 R N 3.542 124.150 120.500 0.180 0.000 3.955 180 R HA 0.032 4.372 4.340 -0.000 0.000 0.170 180 R C 1.269 177.607 176.300 0.062 0.000 1.821 180 R CA -0.206 55.926 56.100 0.053 0.000 1.329 180 R CB -0.796 29.479 30.300 -0.043 0.000 1.345 180 R HN 0.721 nan 8.270 nan 0.000 0.763 181 T N -2.776 111.800 114.554 0.036 0.000 2.748 181 T HA 0.215 4.565 4.350 -0.000 0.000 0.304 181 T C 1.545 176.233 174.700 -0.020 0.000 1.041 181 T CA -0.013 62.087 62.100 -0.001 0.000 1.033 181 T CB 1.248 70.095 68.868 -0.036 0.000 0.995 181 T HN 0.575 nan 8.240 nan 0.000 0.536 182 G N 0.095 108.878 108.800 -0.028 0.000 2.353 182 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.258 182 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.258 182 G C 1.321 176.234 174.900 0.022 0.000 1.013 182 G CA 1.153 46.241 45.100 -0.019 0.000 0.622 182 G HN 1.191 nan 8.290 nan 0.000 0.535 183 S N 0.226 115.945 115.700 0.033 0.000 2.442 183 S HA -0.053 4.417 4.470 -0.000 0.000 0.236 183 S C 2.007 176.623 174.600 0.027 0.000 1.007 183 S CA 1.827 60.054 58.200 0.045 0.000 0.965 183 S CB -0.476 62.753 63.200 0.048 0.000 0.773 183 S HN 0.747 nan 8.310 nan 0.000 0.504 184 N N 0.314 119.022 118.700 0.013 0.000 2.244 184 N HA 0.047 4.786 4.740 -0.000 0.000 0.183 184 N C 1.582 177.092 175.510 0.000 0.000 1.016 184 N CA 1.307 54.358 53.050 0.003 0.000 0.866 184 N CB -0.110 38.375 38.487 -0.004 0.000 0.980 184 N HN 0.427 nan 8.380 nan 0.000 0.430 185 I N 0.973 121.545 120.570 0.004 0.000 2.286 185 I HA -0.194 3.975 4.170 -0.000 0.000 0.245 185 I C 1.570 177.688 176.117 0.002 0.000 1.104 185 I CA 0.861 62.161 61.300 0.000 0.000 1.397 185 I CB -0.203 37.801 38.000 0.006 0.000 1.072 185 I HN 0.082 nan 8.210 nan 0.000 0.417 186 D N 0.557 120.970 120.400 0.022 0.000 2.087 186 D HA -0.245 4.395 4.640 -0.000 0.000 0.192 186 D C 2.202 178.503 176.300 0.001 0.000 0.993 186 D CA 1.542 55.557 54.000 0.025 0.000 0.828 186 D CB -0.752 40.087 40.800 0.066 0.000 0.968 186 D HN 0.387 nan 8.370 nan 0.000 0.448 187 C N 1.363 120.667 119.300 0.008 0.000 2.401 187 C HA -0.199 4.261 4.460 -0.000 0.000 0.276 187 C C 2.665 177.646 174.990 -0.015 0.000 1.233 187 C CA 1.535 60.553 59.018 -0.001 0.000 1.753 187 C CB -0.832 26.909 27.740 0.002 0.000 2.029 187 C HN 0.242 nan 8.230 nan 0.000 0.478 188 E N 0.857 121.046 120.200 -0.019 0.000 2.072 188 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 188 E C 2.181 178.752 176.600 -0.048 0.000 0.985 188 E CA 1.662 58.046 56.400 -0.028 0.000 0.801 188 E CB -0.351 29.334 29.700 -0.025 0.000 0.750 188 E HN 0.669 nan 8.360 nan 0.000 0.452 189 K N -0.077 120.287 120.400 -0.060 0.000 2.002 189 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 189 K C 2.282 178.797 176.600 -0.141 0.000 1.048 189 K CA 1.584 57.812 56.287 -0.099 0.000 0.930 189 K CB -0.300 32.137 32.500 -0.105 0.000 0.714 189 K HN 0.186 nan 8.250 nan 0.000 0.438 190 L N 0.921 122.070 121.223 -0.123 0.000 2.083 190 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 190 L C 2.541 179.389 176.870 -0.038 0.000 1.083 190 L CA 1.317 56.075 54.840 -0.136 0.000 0.752 190 L CB -0.466 41.566 42.059 -0.044 0.000 0.899 190 L HN 0.255 nan 8.230 nan 0.000 0.433 191 R N 0.029 120.520 120.500 -0.014 0.000 2.189 191 R HA -0.144 4.195 4.340 -0.000 0.000 0.218 191 R C 2.249 178.541 176.300 -0.012 0.000 1.074 191 R CA 1.014 57.124 56.100 0.016 0.000 0.991 191 R CB -0.375 29.927 30.300 0.004 0.000 0.883 191 R HN 0.222 nan 8.270 nan 0.000 0.457 192 R N 0.335 120.797 120.500 -0.063 0.000 2.127 192 R HA 0.016 4.356 4.340 -0.000 0.000 0.217 192 R C 2.073 178.296 176.300 -0.128 0.000 1.074 192 R CA 0.555 56.608 56.100 -0.077 0.000 0.991 192 R CB 0.028 30.279 30.300 -0.082 0.000 0.895 192 R HN 0.115 nan 8.270 nan 0.000 0.450 193 R N 0.388 120.753 120.500 -0.225 0.000 2.064 193 R HA -0.077 4.263 4.340 -0.000 0.000 0.228 193 R C 1.706 177.757 176.300 -0.415 0.000 1.144 193 R CA 1.915 57.778 56.100 -0.396 0.000 0.932 193 R CB -1.060 28.830 30.300 -0.683 0.000 0.833 193 R HN 0.193 nan 8.270 nan 0.000 0.429 194 F N 0.291 120.076 119.950 -0.275 0.000 2.365 194 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 194 F C 2.662 178.448 175.800 -0.022 0.000 1.090 194 F CA 1.343 59.185 58.000 -0.264 0.000 1.408 194 F CB -0.317 38.429 39.000 -0.423 0.000 1.060 194 F HN 0.160 nan 8.300 nan 0.000 0.534 195 S N -0.167 115.590 115.700 0.094 0.000 2.345 195 S HA -0.181 4.289 4.470 -0.000 0.000 0.219 195 S C 2.377 176.981 174.600 0.007 0.000 1.031 195 S CA 1.498 59.746 58.200 0.080 0.000 0.984 195 S CB -0.599 62.612 63.200 0.019 0.000 0.874 195 S HN 0.430 nan 8.310 nan 0.000 0.451 196 S N 1.171 116.834 115.700 -0.061 0.000 2.469 196 S HA 0.066 4.536 4.470 -0.000 0.000 0.238 196 S C 1.442 175.980 174.600 -0.104 0.000 0.998 196 S CA 0.724 58.851 58.200 -0.122 0.000 0.957 196 S CB -0.642 62.495 63.200 -0.105 0.000 0.764 196 S HN 0.559 nan 8.310 nan 0.000 0.514 197 L N 1.183 122.441 121.223 0.059 0.000 2.645 197 L HA 0.226 4.566 4.340 -0.000 0.000 0.234 197 L C -0.003 177.151 176.870 0.474 0.000 1.165 197 L CA -0.065 54.947 54.840 0.288 0.000 0.944 197 L CB -0.899 41.314 42.059 0.257 0.000 1.149 197 L HN 0.469 nan 8.230 nan 0.000 0.446 198 H N -1.552 117.637 119.070 0.198 0.000 2.889 198 H HA -0.132 4.424 4.556 -0.000 0.000 0.324 198 H C -0.762 174.505 175.328 -0.101 0.000 1.274 198 H CA 0.439 56.505 56.048 0.030 0.000 1.176 198 H CB -1.966 27.752 29.762 -0.073 0.000 1.479 198 H HN 0.154 nan 8.280 nan 0.000 0.438 199 F N -0.094 119.924 119.950 0.115 0.000 2.563 199 F HA 0.406 4.933 4.527 -0.000 0.000 0.316 199 F C 0.936 176.769 175.800 0.055 0.000 1.076 199 F CA -0.967 57.085 58.000 0.088 0.000 0.921 199 F CB 1.220 40.280 39.000 0.100 0.000 1.209 199 F HN -0.072 nan 8.300 nan 0.000 0.462 200 M N 3.520 123.255 119.600 0.225 0.000 2.497 200 M HA 0.275 4.754 4.480 -0.000 0.000 0.336 200 M C -0.969 175.464 176.300 0.221 0.000 1.378 200 M CA -0.311 55.094 55.300 0.175 0.000 1.375 200 M CB 0.005 32.685 32.600 0.134 0.000 1.337 200 M HN 0.164 nan 8.290 nan 0.000 0.461 201 V N 2.502 122.513 119.914 0.162 0.000 2.583 201 V HA 0.238 4.358 4.120 -0.000 0.000 0.287 201 V C 0.176 176.315 176.094 0.075 0.000 1.051 201 V CA -0.308 62.054 62.300 0.103 0.000 1.010 201 V CB 1.324 33.191 31.823 0.073 0.000 0.988 201 V HN 0.709 nan 8.190 nan 0.000 0.478 202 E N 3.229 123.458 120.200 0.048 0.000 2.234 202 E HA 0.596 4.946 4.350 -0.000 0.000 0.266 202 E C -1.861 174.742 176.600 0.005 0.000 0.877 202 E CA -0.571 55.847 56.400 0.029 0.000 0.758 202 E CB 2.272 31.989 29.700 0.028 0.000 1.170 202 E HN 0.456 nan 8.360 nan 0.000 0.415 203 V N 4.665 124.580 119.914 0.002 0.000 2.384 203 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 203 V C -0.379 175.710 176.094 -0.008 0.000 1.020 203 V CA -0.704 61.593 62.300 -0.006 0.000 0.850 203 V CB 1.457 33.276 31.823 -0.006 0.000 0.987 203 V HN 0.579 nan 8.190 nan 0.000 0.436 204 K N 3.635 124.028 120.400 -0.010 0.000 2.507 204 K HA 0.590 4.910 4.320 -0.000 0.000 0.253 204 K C 0.170 176.758 176.600 -0.020 0.000 0.969 204 K CA -0.321 55.958 56.287 -0.013 0.000 0.908 204 K CB 2.211 34.706 32.500 -0.008 0.000 1.127 204 K HN 0.873 nan 8.250 nan 0.000 0.437 205 G N 1.301 110.084 108.800 -0.028 0.000 2.437 205 G HA2 0.209 4.169 3.960 -0.000 0.000 0.319 205 G HA3 0.209 4.169 3.960 -0.000 0.000 0.319 205 G C -0.481 174.379 174.900 -0.067 0.000 1.158 205 G CA -0.347 44.727 45.100 -0.043 0.000 0.899 205 G HN 0.717 nan 8.290 nan 0.000 0.502 206 D N -0.466 119.869 120.400 -0.109 0.000 3.038 206 D HA -0.154 4.486 4.640 -0.000 0.000 0.229 206 D C 0.044 176.274 176.300 -0.117 0.000 1.182 206 D CA 0.973 54.876 54.000 -0.163 0.000 0.852 206 D CB -0.717 39.992 40.800 -0.151 0.000 0.932 206 D HN 0.228 nan 8.370 nan 0.000 0.406 207 L N 0.171 121.336 121.223 -0.096 0.000 2.330 207 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 207 L C 1.467 178.313 176.870 -0.041 0.000 1.013 207 L CA -0.891 53.919 54.840 -0.051 0.000 0.816 207 L CB 1.759 43.805 42.059 -0.022 0.000 1.287 207 L HN 0.099 nan 8.230 nan 0.000 0.435 208 T N -1.873 112.672 114.554 -0.016 0.000 2.847 208 T HA 0.398 4.747 4.350 -0.000 0.000 0.279 208 T C 1.196 175.919 174.700 0.038 0.000 0.984 208 T CA -0.040 62.066 62.100 0.011 0.000 0.988 208 T CB 1.561 70.436 68.868 0.011 0.000 1.040 208 T HN 0.653 nan 8.240 nan 0.000 0.528 209 A N 0.616 123.476 122.820 0.067 0.000 1.948 209 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 209 A C 2.342 179.956 177.584 0.050 0.000 1.177 209 A CA 2.147 54.231 52.037 0.079 0.000 0.636 209 A CB -0.963 18.097 19.000 0.100 0.000 0.815 209 A HN 0.974 nan 8.150 nan 0.000 0.449 210 K N -0.279 120.143 120.400 0.037 0.000 2.062 210 K HA -0.080 4.239 4.320 -0.000 0.000 0.205 210 K C 1.923 178.532 176.600 0.015 0.000 1.051 210 K CA 1.381 57.682 56.287 0.023 0.000 0.941 210 K CB -0.152 32.359 32.500 0.018 0.000 0.719 210 K HN 0.434 nan 8.250 nan 0.000 0.440 211 K N 0.134 120.541 120.400 0.012 0.000 2.211 211 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 211 K C 2.135 178.741 176.600 0.010 0.000 1.050 211 K CA 1.298 57.589 56.287 0.005 0.000 0.945 211 K CB -0.031 32.468 32.500 -0.002 0.000 0.732 211 K HN 0.199 nan 8.250 nan 0.000 0.451 212 M N 0.332 119.944 119.600 0.020 0.000 2.077 212 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 212 M C 2.184 178.502 176.300 0.031 0.000 1.070 212 M CA 1.392 56.711 55.300 0.031 0.000 1.125 212 M CB -0.259 32.369 32.600 0.047 0.000 1.339 212 M HN -0.097 nan 8.290 nan 0.000 0.409 213 V N 0.947 120.876 119.914 0.024 0.000 2.469 213 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 213 V C 2.220 178.310 176.094 -0.007 0.000 1.064 213 V CA 1.548 63.854 62.300 0.009 0.000 1.066 213 V CB -0.751 31.075 31.823 0.005 0.000 0.667 213 V HN 0.459 nan 8.190 nan 0.000 0.461 214 L N -0.198 121.023 121.223 -0.004 0.000 2.068 214 L HA -0.049 4.291 4.340 -0.000 0.000 0.204 214 L C 2.775 179.639 176.870 -0.011 0.000 1.076 214 L CA 1.371 56.203 54.840 -0.013 0.000 0.753 214 L CB -0.859 41.195 42.059 -0.009 0.000 0.910 214 L HN 0.331 nan 8.230 nan 0.000 0.439 215 A N 0.294 123.116 122.820 0.003 0.000 1.940 215 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 215 A C 2.256 179.856 177.584 0.028 0.000 1.176 215 A CA 1.570 53.614 52.037 0.012 0.000 0.631 215 A CB -0.668 18.344 19.000 0.019 0.000 0.814 215 A HN 0.340 nan 8.150 nan 0.000 0.446 216 L N -0.989 120.255 121.223 0.036 0.000 2.007 216 L HA -0.132 4.207 4.340 -0.000 0.000 0.205 216 L C 2.559 179.375 176.870 -0.091 0.000 1.073 216 L CA 1.109 55.981 54.840 0.055 0.000 0.744 216 L CB -0.646 41.462 42.059 0.082 0.000 0.898 216 L HN 0.349 nan 8.230 nan 0.000 0.435 217 L N -0.180 120.975 121.223 -0.114 0.000 2.103 217 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 217 L C 2.585 179.385 176.870 -0.116 0.000 1.080 217 L CA 1.497 56.248 54.840 -0.149 0.000 0.764 217 L CB -0.553 41.453 42.059 -0.089 0.000 0.890 217 L HN 0.358 nan 8.230 nan 0.000 0.435 218 E N -0.292 119.872 120.200 -0.061 0.000 2.007 218 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 218 E C 2.071 178.660 176.600 -0.018 0.000 0.999 218 E CA 1.316 57.693 56.400 -0.039 0.000 0.811 218 E CB -0.344 29.340 29.700 -0.026 0.000 0.762 218 E HN 0.245 nan 8.360 nan 0.000 0.450 219 L N 1.102 122.346 121.223 0.035 0.000 2.137 219 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 219 L C 2.049 179.099 176.870 0.301 0.000 1.085 219 L CA 2.116 57.056 54.840 0.167 0.000 0.760 219 L CB -0.525 41.722 42.059 0.314 0.000 0.893 219 L HN 0.097 nan 8.230 nan 0.000 0.434 220 A N -1.177 121.660 122.820 0.028 0.000 2.169 220 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 220 A C 2.239 179.852 177.584 0.048 0.000 1.153 220 A CA 0.662 52.682 52.037 -0.028 0.000 0.756 220 A CB -0.409 18.240 19.000 -0.584 0.000 0.813 220 A HN 0.514 nan 8.150 nan 0.000 0.471 221 R N -0.362 120.138 120.500 -0.000 0.000 2.276 221 R HA 0.062 4.402 4.340 -0.000 0.000 0.196 221 R C 0.175 176.455 176.300 -0.033 0.000 0.961 221 R CA 0.063 56.153 56.100 -0.017 0.000 1.024 221 R CB 0.030 30.309 30.300 -0.035 0.000 0.940 221 R HN 0.488 nan 8.270 nan 0.000 0.480 222 Q N 0.889 120.648 119.800 -0.067 0.000 2.584 222 Q HA -0.001 4.339 4.340 -0.000 0.000 0.218 222 Q C -0.218 175.610 176.000 -0.287 0.000 1.079 222 Q CA 0.430 56.104 55.803 -0.216 0.000 1.008 222 Q CB 0.348 28.857 28.738 -0.381 0.000 1.267 222 Q HN -0.088 nan 8.270 nan 0.000 0.586 223 D N 0.133 120.373 120.400 -0.265 0.000 2.479 223 D HA 0.092 4.732 4.640 -0.000 0.000 0.247 223 D C 0.053 176.266 176.300 -0.147 0.000 1.119 223 D CA -0.297 53.616 54.000 -0.146 0.000 0.922 223 D CB -0.004 40.768 40.800 -0.046 0.000 1.014 223 D HN 0.344 nan 8.370 nan 0.000 0.510 224 H N 1.873 121.017 119.070 0.123 0.000 2.562 224 H HA 0.042 4.598 4.556 -0.000 0.000 0.272 224 H C 1.895 177.262 175.328 0.065 0.000 1.019 224 H CA 0.655 56.770 56.048 0.112 0.000 1.160 224 H CB 0.093 29.934 29.762 0.131 0.000 1.334 224 H HN 0.507 nan 8.280 nan 0.000 0.611 225 G N 1.393 110.263 108.800 0.117 0.000 2.606 225 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.221 225 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.221 225 G C 1.805 176.743 174.900 0.063 0.000 1.152 225 G CA 1.285 46.434 45.100 0.083 0.000 0.765 225 G HN 0.527 nan 8.290 nan 0.000 0.595 226 A N -0.643 122.204 122.820 0.045 0.000 2.218 226 A HA 0.568 4.888 4.320 -0.000 0.000 0.209 226 A C 1.101 178.695 177.584 0.017 0.000 1.168 226 A CA -0.128 51.923 52.037 0.024 0.000 0.804 226 A CB 0.016 19.021 19.000 0.009 0.000 0.834 226 A HN 0.324 nan 8.150 nan 0.000 0.482 227 L N -0.338 120.909 121.223 0.040 0.000 2.421 227 L HA 0.288 4.628 4.340 -0.000 0.000 0.263 227 L C 0.341 177.230 176.870 0.032 0.000 1.122 227 L CA -0.739 54.114 54.840 0.022 0.000 0.804 227 L CB 0.723 42.815 42.059 0.055 0.000 1.150 227 L HN 0.142 nan 8.230 nan 0.000 0.457 228 D N -0.437 119.960 120.400 -0.005 0.000 2.392 228 D HA 0.102 4.742 4.640 -0.000 0.000 0.206 228 D C 0.010 176.316 176.300 0.009 0.000 1.046 228 D CA 0.477 54.482 54.000 0.008 0.000 0.865 228 D CB 0.717 41.513 40.800 -0.007 0.000 0.969 228 D HN 0.429 nan 8.370 nan 0.000 0.509 229 C N -0.237 119.075 119.300 0.020 0.000 3.284 229 C HA 0.592 5.051 4.460 -0.000 0.000 0.338 229 C C -1.524 173.530 174.990 0.106 0.000 1.237 229 C CA -1.003 58.045 59.018 0.049 0.000 1.276 229 C CB 0.897 28.712 27.740 0.126 0.000 1.601 229 C HN 0.295 nan 8.230 nan 0.000 0.494 230 C N 3.877 123.161 119.300 -0.027 0.000 2.507 230 C HA 0.914 5.374 4.460 -0.000 0.000 0.319 230 C C -0.801 174.025 174.990 -0.273 0.000 1.208 230 C CA -0.049 58.880 59.018 -0.147 0.000 1.619 230 C CB 0.848 28.322 27.740 -0.443 0.000 2.230 230 C HN 0.894 nan 8.230 nan 0.000 0.492 231 V N 5.572 125.286 119.914 -0.333 0.000 2.588 231 V HA 0.619 4.739 4.120 -0.000 0.000 0.304 231 V C -0.630 175.125 176.094 -0.566 0.000 1.042 231 V CA -0.429 61.554 62.300 -0.528 0.000 0.877 231 V CB 1.894 33.235 31.823 -0.804 0.000 0.996 231 V HN 0.721 nan 8.190 nan 0.000 0.425 232 V N 5.317 124.867 119.914 -0.606 0.000 2.483 232 V HA 0.557 4.677 4.120 -0.000 0.000 0.297 232 V C -0.542 175.439 176.094 -0.189 0.000 1.027 232 V CA -0.519 61.530 62.300 -0.418 0.000 0.855 232 V CB 2.129 33.648 31.823 -0.506 0.000 0.995 232 V HN 0.604 nan 8.190 nan 0.000 0.424 233 V N 6.558 126.392 119.914 -0.133 0.000 2.540 233 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 233 V C -0.401 175.700 176.094 0.011 0.000 1.035 233 V CA -0.436 61.858 62.300 -0.011 0.000 0.873 233 V CB 2.016 33.795 31.823 -0.073 0.000 0.992 233 V HN 0.695 nan 8.190 nan 0.000 0.428 234 I N 5.959 126.556 120.570 0.045 0.000 2.439 234 I HA 0.451 4.620 4.170 -0.000 0.000 0.285 234 I C -0.891 175.239 176.117 0.023 0.000 1.021 234 I CA -0.363 60.954 61.300 0.030 0.000 1.091 234 I CB 1.686 39.703 38.000 0.029 0.000 1.242 234 I HN 0.346 nan 8.210 nan 0.000 0.439 235 L N 6.859 128.104 121.223 0.036 0.000 2.305 235 L HA 0.729 5.069 4.340 -0.000 0.000 0.284 235 L C 0.058 176.971 176.870 0.072 0.000 1.013 235 L CA -0.156 54.711 54.840 0.046 0.000 0.819 235 L CB 1.422 43.511 42.059 0.049 0.000 1.227 235 L HN 0.802 nan 8.230 nan 0.000 0.417 236 S N 0.760 116.507 115.700 0.079 0.000 2.631 236 S HA 0.269 4.739 4.470 -0.000 0.000 0.267 236 S C -1.165 173.489 174.600 0.090 0.000 1.096 236 S CA -1.049 57.245 58.200 0.158 0.000 0.911 236 S CB 0.692 64.074 63.200 0.304 0.000 1.175 236 S HN 0.537 nan 8.310 nan 0.000 0.478 237 H N 0.384 119.577 119.070 0.204 0.000 2.679 237 H HA 0.629 5.185 4.556 -0.000 0.000 0.369 237 H C 0.728 176.151 175.328 0.159 0.000 1.178 237 H CA 0.935 57.050 56.048 0.112 0.000 1.419 237 H CB 0.961 30.712 29.762 -0.018 0.000 1.458 237 H HN 0.999 nan 8.280 nan 0.000 0.605 238 G N -0.491 108.442 108.800 0.221 0.000 2.619 238 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 238 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 238 G C -0.900 173.919 174.900 -0.135 0.000 1.334 238 G CA -0.529 44.574 45.100 0.005 0.000 0.934 238 G HN 0.891 nan 8.290 nan 0.000 0.476 239 C N 0.523 119.621 119.300 -0.336 0.000 2.626 239 C HA 0.867 5.327 4.460 -0.000 0.000 0.310 239 C C -0.241 174.691 174.990 -0.097 0.000 1.191 239 C CA -1.030 57.852 59.018 -0.227 0.000 1.517 239 C CB 0.991 28.502 27.740 -0.382 0.000 2.102 239 C HN 1.042 nan 8.230 nan 0.000 0.479 240 Q N 3.002 122.770 119.800 -0.053 0.000 2.235 240 Q HA 0.755 5.095 4.340 -0.000 0.000 0.250 240 Q C -0.541 175.428 176.000 -0.052 0.000 0.909 240 Q CA -0.314 55.452 55.803 -0.062 0.000 0.910 240 Q CB 1.534 30.226 28.738 -0.076 0.000 1.223 240 Q HN 1.404 nan 8.270 nan 0.000 0.432 241 A N 1.843 124.627 122.820 -0.060 0.000 2.566 241 A HA 0.482 4.801 4.320 -0.000 0.000 0.297 241 A C -0.777 176.614 177.584 -0.321 0.000 1.059 241 A CA -0.712 51.220 52.037 -0.175 0.000 0.691 241 A CB 1.998 20.888 19.000 -0.183 0.000 1.282 241 A HN 0.719 nan 8.150 nan 0.000 0.401 242 S N 1.114 116.619 115.700 -0.326 0.000 2.560 242 S HA 0.502 4.972 4.470 -0.000 0.000 0.284 242 S C -0.300 173.994 174.600 -0.510 0.000 1.327 242 S CA 0.241 58.279 58.200 -0.271 0.000 1.055 242 S CB -0.086 63.011 63.200 -0.170 0.000 0.868 242 S HN 0.680 nan 8.310 nan 0.000 0.506 243 H N 2.687 121.746 119.070 -0.018 0.000 3.017 243 H HA 0.313 4.869 4.556 -0.000 0.000 0.346 243 H C 0.460 175.784 175.328 -0.006 0.000 1.286 243 H CA -0.650 55.396 56.048 -0.003 0.000 1.120 243 H CB 1.061 30.831 29.762 0.012 0.000 1.860 243 H HN 0.497 nan 8.280 nan 0.000 0.542 244 L N 0.032 121.348 121.223 0.155 0.000 2.084 244 L HA -0.103 4.236 4.340 -0.000 0.000 0.202 244 L C 2.115 179.015 176.870 0.050 0.000 1.074 244 L CA 1.295 56.179 54.840 0.073 0.000 0.757 244 L CB -0.096 42.000 42.059 0.061 0.000 0.918 244 L HN 0.436 nan 8.230 nan 0.000 0.444 245 Q N -0.581 119.272 119.800 0.088 0.000 1.967 245 Q HA 0.108 4.448 4.340 -0.000 0.000 0.196 245 Q C -0.243 175.750 176.000 -0.012 0.000 0.978 245 Q CA 1.279 57.133 55.803 0.085 0.000 0.833 245 Q CB 0.110 28.994 28.738 0.243 0.000 0.898 245 Q HN 0.102 nan 8.270 nan 0.000 0.446 246 F N 0.598 120.514 119.950 -0.056 0.000 2.507 246 F HA 0.502 5.028 4.527 -0.000 0.000 0.327 246 F C -1.990 173.780 175.800 -0.051 0.000 1.068 246 F CA -2.560 55.395 58.000 -0.075 0.000 0.965 246 F CB 1.430 40.358 39.000 -0.120 0.000 1.192 246 F HN 0.063 nan 8.300 nan 0.000 0.476 247 P HA 0.561 nan 4.420 nan 0.000 0.287 247 P C -0.507 176.798 177.300 0.009 0.000 1.270 247 P CA -0.253 62.874 63.100 0.046 0.000 0.844 247 P CB 1.881 33.549 31.700 -0.054 0.000 1.068 248 G N -0.281 108.518 108.800 -0.002 0.000 2.619 248 G HA2 0.463 4.422 3.960 -0.000 0.000 0.686 248 G HA3 0.463 4.422 3.960 -0.000 0.000 0.686 248 G C -1.463 173.498 174.900 0.102 0.000 1.256 248 G CA -0.248 44.816 45.100 -0.059 0.000 0.826 248 G HN 0.735 nan 8.290 nan 0.000 0.619 249 A N -0.847 122.077 122.820 0.174 0.000 2.582 249 A HA 0.977 5.297 4.320 -0.000 0.000 0.297 249 A C -0.218 177.396 177.584 0.051 0.000 1.059 249 A CA 0.306 52.393 52.037 0.084 0.000 0.705 249 A CB 1.316 20.343 19.000 0.045 0.000 1.279 249 A HN 2.471 nan 8.150 nan 0.000 0.404 250 V N -0.760 119.160 119.914 0.010 0.000 2.715 250 V HA 0.755 4.875 4.120 -0.000 0.000 0.310 250 V C -0.682 175.435 176.094 0.037 0.000 1.054 250 V CA -0.985 61.319 62.300 0.006 0.000 0.928 250 V CB 1.246 33.096 31.823 0.046 0.000 1.007 250 V HN 0.789 nan 8.190 nan 0.000 0.437 251 Y N 1.786 122.207 120.300 0.201 0.000 2.304 251 Y HA 0.613 5.163 4.550 -0.000 0.000 0.328 251 Y C 1.365 177.434 175.900 0.282 0.000 1.123 251 Y CA 0.064 58.307 58.100 0.238 0.000 1.218 251 Y CB 1.706 40.328 38.460 0.271 0.000 1.207 251 Y HN 1.021 nan 8.280 nan 0.000 0.495 252 G N 0.752 109.802 108.800 0.416 0.000 2.562 252 G HA2 0.054 4.014 3.960 -0.000 0.000 0.275 252 G HA3 0.054 4.014 3.960 -0.000 0.000 0.275 252 G C 0.915 175.942 174.900 0.212 0.000 1.196 252 G CA -0.364 44.878 45.100 0.237 0.000 0.908 252 G HN 0.672 nan 8.290 nan 0.000 0.524 253 T N -0.378 114.160 114.554 -0.027 0.000 2.849 253 T HA -0.171 4.178 4.350 -0.000 0.000 0.270 253 T C 1.927 176.614 174.700 -0.022 0.000 1.066 253 T CA 2.216 64.159 62.100 -0.261 0.000 1.130 253 T CB -0.364 68.329 68.868 -0.292 0.000 0.864 253 T HN 0.671 nan 8.240 nan 0.000 0.481 254 D N -0.507 119.921 120.400 0.047 0.000 2.317 254 D HA 0.169 4.809 4.640 -0.000 0.000 0.211 254 D C 1.586 177.938 176.300 0.086 0.000 0.966 254 D CA 1.045 55.081 54.000 0.060 0.000 0.876 254 D CB -0.773 40.055 40.800 0.046 0.000 0.927 254 D HN 0.533 nan 8.370 nan 0.000 0.519 255 G N -0.454 108.428 108.800 0.137 0.000 2.179 255 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 255 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 255 G C 0.208 175.126 174.900 0.030 0.000 0.990 255 G CA -0.048 45.053 45.100 0.002 0.000 0.646 255 G HN 0.686 nan 8.290 nan 0.000 0.517 256 C N 3.440 122.840 119.300 0.166 0.000 2.388 256 C HA 0.784 5.244 4.460 -0.000 0.000 0.362 256 C C -1.477 173.716 174.990 0.338 0.000 1.266 256 C CA -1.781 57.364 59.018 0.211 0.000 2.028 256 C CB 1.049 28.868 27.740 0.131 0.000 2.440 256 C HN 0.406 nan 8.230 nan 0.000 0.547 257 P HA 0.278 nan 4.420 nan 0.000 0.275 257 P C -1.192 176.188 177.300 0.134 0.000 1.228 257 P CA 0.060 63.299 63.100 0.232 0.000 0.786 257 P CB 1.029 32.827 31.700 0.163 0.000 0.927 258 V N 2.090 122.054 119.914 0.083 0.000 2.398 258 V HA 0.139 4.259 4.120 -0.000 0.000 0.282 258 V C 0.706 176.800 176.094 0.000 0.000 1.014 258 V CA -0.619 61.709 62.300 0.047 0.000 0.838 258 V CB 1.027 32.884 31.823 0.057 0.000 1.018 258 V HN 0.734 nan 8.190 nan 0.000 0.432 259 S N 3.716 119.384 115.700 -0.054 0.000 2.560 259 S HA 0.185 4.654 4.470 -0.000 0.000 0.284 259 S C 1.224 175.726 174.600 -0.164 0.000 1.327 259 S CA -0.375 57.712 58.200 -0.189 0.000 1.055 259 S CB 1.506 64.420 63.200 -0.477 0.000 0.868 259 S HN 0.399 nan 8.310 nan 0.000 0.506 260 V N 2.508 122.338 119.914 -0.141 0.000 2.490 260 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 260 V C 2.698 178.622 176.094 -0.283 0.000 1.061 260 V CA 2.221 64.439 62.300 -0.137 0.000 1.064 260 V CB -1.283 30.533 31.823 -0.013 0.000 0.670 260 V HN 1.065 nan 8.190 nan 0.000 0.461 261 E N 0.606 120.657 120.200 -0.247 0.000 2.070 261 E HA -0.319 4.031 4.350 -0.000 0.000 0.197 261 E C 2.344 178.802 176.600 -0.238 0.000 1.004 261 E CA 1.931 58.201 56.400 -0.217 0.000 0.805 261 E CB -0.152 29.462 29.700 -0.142 0.000 0.744 261 E HN 0.588 nan 8.360 nan 0.000 0.451 262 K N 0.330 120.620 120.400 -0.183 0.000 2.097 262 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 262 K C 2.173 178.701 176.600 -0.121 0.000 1.050 262 K CA 1.268 57.481 56.287 -0.123 0.000 0.938 262 K CB -0.101 32.350 32.500 -0.081 0.000 0.718 262 K HN 0.192 nan 8.250 nan 0.000 0.442 263 I N 0.737 121.226 120.570 -0.136 0.000 2.142 263 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 263 I C 2.265 178.311 176.117 -0.118 0.000 1.078 263 I CA 0.970 62.237 61.300 -0.055 0.000 1.343 263 I CB -0.274 37.703 38.000 -0.039 0.000 1.046 263 I HN -0.035 nan 8.210 nan 0.000 0.405 264 V N 0.938 120.543 119.914 -0.516 0.000 2.287 264 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 264 V C 2.175 178.108 176.094 -0.269 0.000 1.053 264 V CA 2.484 64.333 62.300 -0.752 0.000 1.027 264 V CB -1.046 29.995 31.823 -1.302 0.000 0.646 264 V HN 0.525 nan 8.190 nan 0.000 0.447 265 N N -0.205 118.354 118.700 -0.235 0.000 2.223 265 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 265 N C 1.857 177.345 175.510 -0.037 0.000 1.016 265 N CA 1.059 54.051 53.050 -0.096 0.000 0.863 265 N CB -0.129 38.308 38.487 -0.084 0.000 0.983 265 N HN 0.446 nan 8.380 nan 0.000 0.429 266 I N -0.011 120.524 120.570 -0.059 0.000 2.530 266 I HA -0.241 3.929 4.170 -0.000 0.000 0.257 266 I C 0.339 176.291 176.117 -0.276 0.000 1.179 266 I CA 1.084 62.276 61.300 -0.181 0.000 1.440 266 I CB -0.079 37.758 38.000 -0.273 0.000 1.087 266 I HN 0.150 nan 8.210 nan 0.000 0.440 267 F N 0.803 120.788 119.950 0.058 0.000 2.750 267 F HA 0.140 4.667 4.527 -0.000 0.000 0.297 267 F C 0.881 176.722 175.800 0.069 0.000 1.138 267 F CA -1.035 57.021 58.000 0.093 0.000 1.346 267 F CB -0.732 38.377 39.000 0.182 0.000 0.965 267 F HN 0.136 nan 8.300 nan 0.000 0.514 268 N N -0.405 118.380 118.700 0.143 0.000 2.444 268 N HA 0.161 4.901 4.740 -0.000 0.000 0.255 268 N C 1.568 177.140 175.510 0.104 0.000 1.255 268 N CA 0.306 53.422 53.050 0.110 0.000 0.933 268 N CB 0.416 38.940 38.487 0.062 0.000 1.143 268 N HN 0.101 nan 8.380 nan 0.000 0.453 269 G N -0.107 108.751 108.800 0.097 0.000 2.556 269 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 269 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 269 G C 1.142 176.085 174.900 0.072 0.000 1.156 269 G CA 1.711 46.863 45.100 0.088 0.000 0.766 269 G HN 0.655 nan 8.290 nan 0.000 0.583 270 T N 0.504 115.091 114.554 0.055 0.000 2.590 270 T HA -0.123 4.227 4.350 -0.000 0.000 0.257 270 T C 2.568 177.290 174.700 0.036 0.000 1.080 270 T CA 1.715 63.839 62.100 0.041 0.000 1.180 270 T CB -0.714 68.171 68.868 0.030 0.000 0.865 270 T HN 0.292 nan 8.240 nan 0.000 0.403 271 S N -0.535 115.178 115.700 0.022 0.000 2.444 271 S HA -0.141 4.329 4.470 -0.000 0.000 0.244 271 S C 0.953 175.564 174.600 0.018 0.000 1.025 271 S CA 1.090 59.291 58.200 0.001 0.000 0.995 271 S CB -0.532 62.648 63.200 -0.033 0.000 0.781 271 S HN 0.650 nan 8.310 nan 0.000 0.496 272 C N 1.714 121.049 119.300 0.059 0.000 3.354 272 C HA 0.454 4.914 4.460 -0.000 0.000 0.314 272 C C -1.858 173.210 174.990 0.130 0.000 1.019 272 C CA -1.394 57.689 59.018 0.109 0.000 1.293 272 C CB 1.039 28.878 27.740 0.165 0.000 1.747 272 C HN 0.316 nan 8.230 nan 0.000 0.580 273 P HA -0.066 nan 4.420 nan 0.000 0.225 273 P C 1.635 179.005 177.300 0.117 0.000 1.156 273 P CA 1.166 64.324 63.100 0.096 0.000 0.787 273 P CB 0.258 32.000 31.700 0.071 0.000 0.802 274 S N -0.212 115.572 115.700 0.141 0.000 2.407 274 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 274 S C 1.554 176.274 174.600 0.200 0.000 1.036 274 S CA 0.982 59.283 58.200 0.169 0.000 1.013 274 S CB -0.766 62.553 63.200 0.199 0.000 0.820 274 S HN 0.135 nan 8.310 nan 0.000 0.476 275 L N 1.123 122.467 121.223 0.201 0.000 2.872 275 L HA 0.341 4.681 4.340 -0.000 0.000 0.245 275 L C 1.044 177.981 176.870 0.112 0.000 1.211 275 L CA -0.420 54.502 54.840 0.138 0.000 1.013 275 L CB -0.179 41.931 42.059 0.085 0.000 1.326 275 L HN 0.239 nan 8.230 nan 0.000 0.525 276 G N -0.766 108.102 108.800 0.114 0.000 2.380 276 G HA2 0.322 4.282 3.960 -0.000 0.000 0.242 276 G HA3 0.322 4.282 3.960 -0.000 0.000 0.242 276 G C 1.158 176.118 174.900 0.101 0.000 1.298 276 G CA 0.461 45.622 45.100 0.102 0.000 0.878 276 G HN 0.447 nan 8.290 nan 0.000 0.542 277 G N 1.298 110.164 108.800 0.109 0.000 2.228 277 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.270 277 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.270 277 G C 0.593 175.591 174.900 0.163 0.000 0.976 277 G CA 1.081 46.260 45.100 0.131 0.000 0.636 277 G HN 0.839 nan 8.290 nan 0.000 0.542 278 K N 1.532 121.998 120.400 0.109 0.000 2.098 278 K HA 0.480 4.800 4.320 -0.000 0.000 0.261 278 K C -2.449 174.117 176.600 -0.057 0.000 0.987 278 K CA -1.911 54.409 56.287 0.056 0.000 0.916 278 K CB 1.643 34.168 32.500 0.041 0.000 1.039 278 K HN 0.047 nan 8.250 nan 0.000 0.455 279 P HA 0.048 nan 4.420 nan 0.000 0.271 279 P C -1.265 175.921 177.300 -0.191 0.000 1.233 279 P CA 0.012 62.877 63.100 -0.392 0.000 0.764 279 P CB 0.463 31.697 31.700 -0.777 0.000 0.825 280 K N 4.075 124.405 120.400 -0.116 0.000 2.449 280 K HA 0.425 4.744 4.320 -0.000 0.000 0.257 280 K C -0.215 176.307 176.600 -0.130 0.000 0.989 280 K CA -0.573 55.616 56.287 -0.162 0.000 0.916 280 K CB 1.139 33.608 32.500 -0.051 0.000 1.136 280 K HN 0.445 nan 8.250 nan 0.000 0.439 281 L N 3.835 124.877 121.223 -0.301 0.000 2.289 281 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 281 L C -0.652 175.869 176.870 -0.581 0.000 1.049 281 L CA -0.693 54.001 54.840 -0.244 0.000 0.804 281 L CB 0.382 42.374 42.059 -0.112 0.000 1.195 281 L HN 0.427 nan 8.230 nan 0.000 0.428 282 F N 2.787 122.570 119.950 -0.279 0.000 2.500 282 F HA 0.415 4.941 4.527 -0.000 0.000 0.349 282 F C -0.436 175.205 175.800 -0.264 0.000 1.127 282 F CA -0.410 57.450 58.000 -0.233 0.000 0.998 282 F CB 1.031 39.925 39.000 -0.177 0.000 1.237 282 F HN 0.159 nan 8.300 nan 0.000 0.439 283 F N 4.543 124.563 119.950 0.117 0.000 2.361 283 F HA 0.530 5.057 4.527 -0.000 0.000 0.364 283 F C 0.081 175.907 175.800 0.044 0.000 1.120 283 F CA -0.688 57.393 58.000 0.135 0.000 1.102 283 F CB 0.812 39.909 39.000 0.163 0.000 1.183 283 F HN 0.206 nan 8.300 nan 0.000 0.476 284 I N 3.231 123.867 120.570 0.110 0.000 2.378 284 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 284 I C -0.561 175.436 176.117 -0.200 0.000 0.992 284 I CA -0.866 60.357 61.300 -0.129 0.000 1.154 284 I CB 1.873 39.601 38.000 -0.455 0.000 1.315 284 I HN 0.421 nan 8.210 nan 0.000 0.448 285 Q N 6.624 126.346 119.800 -0.130 0.000 2.607 285 Q HA 0.593 4.933 4.340 -0.000 0.000 0.247 285 Q C -1.400 174.544 176.000 -0.093 0.000 1.033 285 Q CA -0.488 55.250 55.803 -0.109 0.000 0.769 285 Q CB 1.461 30.227 28.738 0.047 0.000 1.169 285 Q HN 0.685 nan 8.270 nan 0.000 0.508 286 A N 2.933 125.665 122.820 -0.148 0.000 2.709 286 A HA 0.608 4.928 4.320 -0.000 0.000 0.332 286 A C -0.442 177.206 177.584 0.105 0.000 1.241 286 A CA -0.573 51.452 52.037 -0.020 0.000 0.782 286 A CB 0.688 19.647 19.000 -0.069 0.000 1.109 286 A HN 0.549 nan 8.150 nan 0.000 0.472 287 S N 0.935 116.702 115.700 0.113 0.000 2.558 287 S HA 0.476 4.945 4.470 -0.000 0.000 0.291 287 S C 1.000 175.702 174.600 0.171 0.000 1.306 287 S CA 1.233 59.512 58.200 0.132 0.000 1.056 287 S CB 0.380 63.654 63.200 0.123 0.000 0.836 287 S HN 2.304 nan 8.310 nan 0.000 0.504 336 P HA 0.011 nan 4.420 nan 0.000 0.259 336 P C 0.449 177.783 177.300 0.057 0.000 1.635 336 P CA 0.375 63.503 63.100 0.047 0.000 1.199 336 P CB 0.388 32.115 31.700 0.045 0.000 1.850 337 T N 4.353 118.940 114.554 0.055 0.000 2.778 337 T HA 0.082 4.432 4.350 -0.000 0.000 0.282 337 T C -2.010 172.738 174.700 0.080 0.000 0.983 337 T CA -0.967 61.170 62.100 0.061 0.000 1.193 337 T CB -0.629 68.270 68.868 0.051 0.000 0.938 337 T HN 0.204 nan 8.240 nan 0.000 0.523 338 P HA 0.205 nan 4.420 nan 0.000 0.263 338 P C -1.121 176.253 177.300 0.124 0.000 1.195 338 P CA 0.002 63.181 63.100 0.132 0.000 0.762 338 P CB 0.404 32.216 31.700 0.186 0.000 0.799 339 S N 0.833 116.613 115.700 0.132 0.000 2.533 339 S HA 0.359 4.829 4.470 -0.000 0.000 0.271 339 S C -0.685 174.005 174.600 0.149 0.000 1.143 339 S CA -0.903 57.377 58.200 0.133 0.000 0.891 339 S CB 1.268 64.537 63.200 0.114 0.000 1.105 339 S HN 0.511 nan 8.310 nan 0.000 0.468 340 D N 0.496 120.998 120.400 0.170 0.000 2.837 340 D HA -0.122 4.517 4.640 -0.000 0.000 0.230 340 D C -0.428 175.960 176.300 0.147 0.000 1.152 340 D CA 0.876 54.978 54.000 0.171 0.000 0.736 340 D CB -0.939 39.953 40.800 0.154 0.000 1.084 340 D HN 0.528 nan 8.370 nan 0.000 0.429 341 I N 0.198 120.883 120.570 0.193 0.000 2.437 341 I HA 0.498 4.668 4.170 -0.000 0.000 0.298 341 I C 0.156 176.447 176.117 0.290 0.000 0.984 341 I CA -0.502 60.936 61.300 0.230 0.000 1.214 341 I CB 1.219 39.325 38.000 0.178 0.000 1.365 341 I HN -0.090 nan 8.210 nan 0.000 0.469 342 F N 5.918 125.952 119.950 0.140 0.000 2.617 342 F HA 0.529 5.056 4.527 -0.000 0.000 0.325 342 F C -1.249 174.602 175.800 0.085 0.000 1.179 342 F CA -0.506 57.542 58.000 0.079 0.000 0.965 342 F CB 1.366 40.364 39.000 -0.004 0.000 1.232 342 F HN 0.064 nan 8.300 nan 0.000 0.461 343 V N 4.556 124.220 119.914 -0.417 0.000 2.487 343 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 343 V C -0.502 175.367 176.094 -0.375 0.000 1.028 343 V CA -0.738 61.419 62.300 -0.240 0.000 0.860 343 V CB 1.636 33.410 31.823 -0.082 0.000 0.991 343 V HN 0.740 nan 8.190 nan 0.000 0.427 344 S N 4.696 120.295 115.700 -0.168 0.000 2.520 344 S HA 0.531 5.001 4.470 -0.000 0.000 0.324 344 S C -1.288 173.388 174.600 0.126 0.000 1.069 344 S CA -0.397 57.809 58.200 0.010 0.000 1.121 344 S CB 0.270 63.610 63.200 0.235 0.000 0.971 344 S HN 0.608 nan 8.310 nan 0.000 0.463 345 Y N 4.503 124.807 120.300 0.008 0.000 2.417 345 Y HA 0.544 5.094 4.550 -0.000 0.000 0.336 345 Y C 0.143 176.028 175.900 -0.024 0.000 0.961 345 Y CA -0.527 57.577 58.100 0.007 0.000 1.215 345 Y CB 1.066 39.523 38.460 -0.006 0.000 1.120 345 Y HN 0.626 nan 8.280 nan 0.000 0.499 346 S N 2.847 118.561 115.700 0.024 0.000 2.565 346 S HA 0.569 5.039 4.470 -0.000 0.000 0.290 346 S C 0.341 174.949 174.600 0.013 0.000 1.150 346 S CA 0.123 58.245 58.200 -0.128 0.000 1.058 346 S CB 0.715 63.398 63.200 -0.861 0.000 1.032 346 S HN 0.795 nan 8.310 nan 0.000 0.510 347 T N 1.641 116.251 114.554 0.094 0.000 3.541 347 T HA 0.281 4.631 4.350 -0.000 0.000 0.309 347 T C -0.394 174.386 174.700 0.133 0.000 0.973 347 T CA -0.344 61.840 62.100 0.140 0.000 0.993 347 T CB -0.734 68.250 68.868 0.193 0.000 1.206 347 T HN 0.418 nan 8.240 nan 0.000 0.489 348 F N 5.750 125.685 119.950 -0.024 0.000 2.487 348 F HA 0.416 4.943 4.527 -0.001 0.000 0.364 348 F C -1.825 174.004 175.800 0.048 0.000 1.126 348 F CA -2.348 55.673 58.000 0.036 0.000 1.135 348 F CB 0.731 39.805 39.000 0.123 0.000 1.127 348 F HN 0.081 nan 8.300 nan 0.000 0.559 349 P HA 0.474 nan 4.420 nan 0.000 0.277 349 P C -0.556 176.283 177.300 -0.768 0.000 1.276 349 P CA -0.171 62.671 63.100 -0.430 0.000 0.788 349 P CB 1.120 32.605 31.700 -0.359 0.000 1.114 350 G N -0.633 107.692 108.800 -0.790 0.000 3.326 350 G HA2 0.153 4.112 3.960 -0.000 0.000 0.681 350 G HA3 0.153 4.112 3.960 -0.000 0.000 0.681 350 G C -1.144 173.553 174.900 -0.337 0.000 1.255 350 G CA -0.934 43.733 45.100 -0.721 0.000 0.976 350 G HN 0.232 nan 8.290 nan 0.000 0.563 351 F N 1.374 121.456 119.950 0.219 0.000 2.450 351 F HA 0.613 5.140 4.527 -0.000 0.000 0.328 351 F C 1.774 177.803 175.800 0.381 0.000 1.068 351 F CA -0.840 57.320 58.000 0.267 0.000 1.007 351 F CB 0.820 39.920 39.000 0.167 0.000 1.251 351 F HN 0.255 nan 8.300 nan 0.000 0.492 352 V N -0.354 119.869 119.914 0.515 0.000 2.469 352 V HA -0.185 3.935 4.120 -0.000 0.000 0.251 352 V C 0.844 177.166 176.094 0.381 0.000 1.064 352 V CA 1.909 64.448 62.300 0.400 0.000 1.066 352 V CB -0.554 31.399 31.823 0.217 0.000 0.667 352 V HN 0.665 nan 8.190 nan 0.000 0.461 353 S N -0.034 115.875 115.700 0.348 0.000 2.774 353 S HA 0.205 4.675 4.470 -0.000 0.000 0.297 353 S C 0.497 175.277 174.600 0.299 0.000 1.143 353 S CA -0.850 57.505 58.200 0.258 0.000 1.090 353 S CB 0.539 63.805 63.200 0.111 0.000 1.019 353 S HN 0.538 nan 8.310 nan 0.000 0.482 354 W N 6.187 127.624 121.300 0.228 0.000 2.331 354 W HA -0.155 4.505 4.660 0.000 0.000 0.291 354 W C 0.739 177.397 176.519 0.231 0.000 1.214 354 W CA 0.851 58.330 57.345 0.224 0.000 1.228 354 W CB -0.550 28.964 29.460 0.090 0.000 1.135 354 W HN 0.665 nan 8.180 nan 0.000 0.537 355 R N 0.618 120.610 120.500 -0.847 0.000 2.280 355 R HA -0.065 4.275 4.340 -0.000 0.000 0.207 355 R C -0.157 175.944 176.300 -0.331 0.000 1.043 355 R CA 1.101 56.677 56.100 -0.874 0.000 1.006 355 R CB -0.334 29.464 30.300 -0.837 0.000 0.885 355 R HN -0.031 nan 8.270 nan 0.000 0.467 356 D N -0.346 119.958 120.400 -0.160 0.000 2.440 356 D HA 0.178 4.818 4.640 -0.000 0.000 0.252 356 D C -2.267 173.830 176.300 -0.340 0.000 1.180 356 D CA -2.663 51.233 54.000 -0.173 0.000 0.894 356 D CB 1.763 42.483 40.800 -0.134 0.000 1.111 356 D HN -0.260 nan 8.370 nan 0.000 0.544 357 P HA -0.024 nan 4.420 nan 0.000 0.234 357 P C 0.162 176.903 177.300 -0.933 0.000 1.162 357 P CA 0.866 63.095 63.100 -1.451 0.000 0.759 357 P CB 0.206 31.492 31.700 -0.690 0.000 0.813 358 K N -1.728 118.387 120.400 -0.475 0.000 2.447 358 K HA 0.136 4.456 4.320 -0.000 0.000 0.205 358 K C 1.372 177.892 176.600 -0.134 0.000 1.059 358 K CA 0.190 56.329 56.287 -0.247 0.000 1.065 358 K CB 0.401 32.805 32.500 -0.160 0.000 0.885 358 K HN 0.090 nan 8.250 nan 0.000 0.545 359 S N 0.150 115.783 115.700 -0.111 0.000 2.489 359 S HA 0.148 4.617 4.470 -0.000 0.000 0.228 359 S C 0.977 175.618 174.600 0.068 0.000 0.995 359 S CA 0.275 58.479 58.200 0.006 0.000 0.934 359 S CB 0.061 63.300 63.200 0.065 0.000 0.771 359 S HN 0.339 nan 8.310 nan 0.000 0.522 360 G N 0.654 109.515 108.800 0.100 0.000 2.459 360 G HA2 0.127 4.087 3.960 -0.000 0.000 0.685 360 G HA3 0.127 4.087 3.960 -0.000 0.000 0.685 360 G C -0.634 174.452 174.900 0.309 0.000 1.303 360 G CA -0.471 44.724 45.100 0.157 0.000 0.907 360 G HN 0.756 nan 8.290 nan 0.000 0.632 361 S N -0.478 115.396 115.700 0.290 0.000 2.510 361 S HA 0.241 4.711 4.470 -0.000 0.000 0.279 361 S C 1.182 176.010 174.600 0.380 0.000 1.284 361 S CA 0.881 59.306 58.200 0.374 0.000 1.059 361 S CB 0.262 63.664 63.200 0.338 0.000 0.901 361 S HN 1.113 nan 8.310 nan 0.000 0.491 362 W N 5.766 127.242 121.300 0.295 0.000 2.363 362 W HA -0.163 4.497 4.660 0.000 0.000 0.296 362 W C 1.633 178.321 176.519 0.281 0.000 1.212 362 W CA 1.552 59.069 57.345 0.286 0.000 1.260 362 W CB -0.455 29.220 29.460 0.358 0.000 1.131 362 W HN 1.006 nan 8.180 nan 0.000 0.530 363 Y N 0.358 120.988 120.300 0.550 0.000 2.089 363 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 363 Y C 2.283 178.226 175.900 0.073 0.000 1.139 363 Y CA 2.962 61.263 58.100 0.335 0.000 1.123 363 Y CB -1.033 37.664 38.460 0.395 0.000 0.980 363 Y HN -0.181 nan 8.280 nan 0.000 0.493 364 V N 0.805 120.802 119.914 0.140 0.000 2.252 364 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 364 V C 2.448 178.411 176.094 -0.219 0.000 1.056 364 V CA 2.308 64.567 62.300 -0.068 0.000 1.022 364 V CB -0.934 30.931 31.823 0.069 0.000 0.641 364 V HN 0.389 nan 8.190 nan 0.000 0.445 365 E N 0.643 120.746 120.200 -0.160 0.000 2.070 365 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 365 E C 2.279 178.668 176.600 -0.352 0.000 1.004 365 E CA 2.437 58.702 56.400 -0.226 0.000 0.805 365 E CB -0.825 28.752 29.700 -0.205 0.000 0.744 365 E HN 0.635 nan 8.360 nan 0.000 0.451 366 T N 1.366 115.603 114.554 -0.529 0.000 2.746 366 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 366 T C 2.008 176.489 174.700 -0.365 0.000 1.039 366 T CA 1.243 62.989 62.100 -0.590 0.000 1.142 366 T CB -0.383 67.911 68.868 -0.957 0.000 0.866 366 T HN 0.207 nan 8.240 nan 0.000 0.444 367 L N 0.839 121.799 121.223 -0.439 0.000 2.017 367 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 367 L C 2.342 179.069 176.870 -0.238 0.000 1.073 367 L CA 1.956 56.593 54.840 -0.339 0.000 0.745 367 L CB -0.378 41.322 42.059 -0.599 0.000 0.894 367 L HN 0.190 nan 8.230 nan 0.000 0.432 368 D N -0.362 119.828 120.400 -0.350 0.000 2.104 368 D HA -0.303 4.337 4.640 -0.000 0.000 0.194 368 D C 1.839 178.059 176.300 -0.132 0.000 0.994 368 D CA 1.766 55.577 54.000 -0.315 0.000 0.830 368 D CB -0.067 40.560 40.800 -0.288 0.000 0.959 368 D HN 0.472 nan 8.370 nan 0.000 0.452 369 D N -0.768 119.556 120.400 -0.126 0.000 2.104 369 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 369 D C 2.066 178.382 176.300 0.028 0.000 0.994 369 D CA 0.855 54.813 54.000 -0.071 0.000 0.830 369 D CB -0.137 40.599 40.800 -0.106 0.000 0.959 369 D HN 0.186 nan 8.370 nan 0.000 0.452 370 I N 0.143 120.770 120.570 0.095 0.000 2.208 370 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 370 I C 2.047 178.345 176.117 0.301 0.000 1.097 370 I CA 1.014 62.469 61.300 0.258 0.000 1.363 370 I CB -1.108 37.033 38.000 0.236 0.000 1.051 370 I HN 0.076 nan 8.210 nan 0.000 0.413 371 F N 1.254 121.196 119.950 -0.013 0.000 2.146 371 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 371 F C 2.582 178.360 175.800 -0.037 0.000 1.096 371 F CA 1.419 59.402 58.000 -0.029 0.000 1.275 371 F CB -0.726 38.163 39.000 -0.184 0.000 1.008 371 F HN 0.094 nan 8.300 nan 0.000 0.480 372 E N -0.107 120.150 120.200 0.095 0.000 2.265 372 E HA -0.179 4.170 4.350 -0.000 0.000 0.196 372 E C 1.796 178.338 176.600 -0.095 0.000 0.996 372 E CA 1.208 57.597 56.400 -0.018 0.000 0.832 372 E CB -0.080 29.581 29.700 -0.065 0.000 0.756 372 E HN 0.282 nan 8.360 nan 0.000 0.491 373 Q N -2.125 117.577 119.800 -0.162 0.000 2.392 373 Q HA 0.051 4.391 4.340 -0.000 0.000 0.219 373 Q C 0.855 176.424 176.000 -0.717 0.000 0.895 373 Q CA 0.620 56.103 55.803 -0.534 0.000 0.929 373 Q CB 0.109 28.387 28.738 -0.765 0.000 1.077 373 Q HN 0.450 nan 8.270 nan 0.000 0.532 374 W N -0.604 120.765 121.300 0.115 0.000 2.355 374 W HA 0.472 5.132 4.660 -0.000 0.000 0.303 374 W C 1.805 178.266 176.519 -0.096 0.000 0.939 374 W CA 0.114 57.453 57.345 -0.009 0.000 1.377 374 W CB -0.027 29.388 29.460 -0.074 0.000 1.048 374 W HN 0.021 nan 8.180 nan 0.000 0.542 375 A N 1.498 124.394 122.820 0.127 0.000 1.917 375 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 375 A C 1.799 179.482 177.584 0.164 0.000 1.182 375 A CA 2.217 54.307 52.037 0.088 0.000 0.633 375 A CB -1.425 17.645 19.000 0.116 0.000 0.819 375 A HN 0.568 nan 8.150 nan 0.000 0.448 376 H N -0.326 118.810 119.070 0.110 0.000 2.568 376 H HA 0.044 4.600 4.556 -0.000 0.000 0.281 376 H C 0.754 176.168 175.328 0.143 0.000 1.028 376 H CA 1.559 57.674 56.048 0.111 0.000 1.199 376 H CB -0.347 29.441 29.762 0.043 0.000 1.352 376 H HN 0.589 nan 8.280 nan 0.000 0.605 377 S N -1.828 113.719 115.700 -0.254 0.000 2.752 377 S HA 0.207 4.676 4.470 -0.000 0.000 0.242 377 S C -0.306 174.382 174.600 0.146 0.000 0.914 377 S CA -0.765 57.372 58.200 -0.103 0.000 1.427 377 S CB 0.561 63.564 63.200 -0.328 0.000 1.244 377 S HN 0.335 nan 8.310 nan 0.000 0.655 378 E N 2.481 122.769 120.200 0.146 0.000 2.292 378 E HA 0.304 4.654 4.350 -0.000 0.000 0.272 378 E C -1.407 175.058 176.600 -0.226 0.000 0.881 378 E CA -0.809 55.613 56.400 0.037 0.000 0.754 378 E CB 1.760 31.457 29.700 -0.005 0.000 1.201 378 E HN 0.508 nan 8.360 nan 0.000 0.425 379 D N 2.357 122.380 120.400 -0.629 0.000 2.371 379 D HA -0.039 4.601 4.640 -0.000 0.000 0.242 379 D C 1.168 177.187 176.300 -0.469 0.000 1.218 379 D CA -0.467 53.001 54.000 -0.886 0.000 0.945 379 D CB 1.410 41.543 40.800 -1.111 0.000 1.137 379 D HN 0.305 nan 8.370 nan 0.000 0.464 380 L N 0.714 121.648 121.223 -0.482 0.000 1.997 380 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 380 L C 2.576 179.340 176.870 -0.177 0.000 1.074 380 L CA 1.974 56.648 54.840 -0.278 0.000 0.763 380 L CB -0.914 40.891 42.059 -0.424 0.000 0.890 380 L HN 0.470 nan 8.230 nan 0.000 0.434 381 Q N -1.259 118.409 119.800 -0.220 0.000 2.181 381 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 381 Q C 2.221 178.196 176.000 -0.041 0.000 0.980 381 Q CA 1.784 57.550 55.803 -0.062 0.000 0.862 381 Q CB -0.160 28.553 28.738 -0.042 0.000 0.905 381 Q HN 0.575 nan 8.270 nan 0.000 0.429 382 S N 0.663 116.288 115.700 -0.124 0.000 2.371 382 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 382 S C 1.963 176.499 174.600 -0.107 0.000 1.029 382 S CA 0.570 58.700 58.200 -0.117 0.000 0.978 382 S CB -0.068 63.039 63.200 -0.156 0.000 0.833 382 S HN 0.253 nan 8.310 nan 0.000 0.466 383 L N 1.261 122.407 121.223 -0.128 0.000 2.012 383 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 383 L C 2.200 179.088 176.870 0.029 0.000 1.073 383 L CA 1.206 55.971 54.840 -0.125 0.000 0.748 383 L CB -0.650 41.184 42.059 -0.374 0.000 0.891 383 L HN 0.289 nan 8.230 nan 0.000 0.431 384 L N -0.656 120.645 121.223 0.130 0.000 2.191 384 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 384 L C 2.496 179.461 176.870 0.159 0.000 1.103 384 L CA 0.917 55.901 54.840 0.241 0.000 0.769 384 L CB -0.347 41.937 42.059 0.376 0.000 0.908 384 L HN 0.310 nan 8.230 nan 0.000 0.438 385 L N -0.677 120.596 121.223 0.084 0.000 2.056 385 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 385 L C 2.828 179.710 176.870 0.019 0.000 1.078 385 L CA 1.134 56.003 54.840 0.048 0.000 0.749 385 L CB -0.313 41.750 42.059 0.007 0.000 0.901 385 L HN 0.168 nan 8.230 nan 0.000 0.433 386 R N -0.829 119.658 120.500 -0.022 0.000 2.083 386 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 386 R C 2.219 178.533 176.300 0.022 0.000 1.137 386 R CA 1.480 57.551 56.100 -0.048 0.000 0.951 386 R CB -0.548 29.680 30.300 -0.120 0.000 0.851 386 R HN 0.161 nan 8.270 nan 0.000 0.434 387 V N 0.857 120.809 119.914 0.062 0.000 2.295 387 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 387 V C 2.417 178.575 176.094 0.106 0.000 1.049 387 V CA 2.009 64.355 62.300 0.077 0.000 1.024 387 V CB -0.726 31.157 31.823 0.100 0.000 0.648 387 V HN 0.465 nan 8.190 nan 0.000 0.447 388 A N 0.149 123.042 122.820 0.122 0.000 1.908 388 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 388 A C 2.050 179.672 177.584 0.063 0.000 1.181 388 A CA 2.576 54.678 52.037 0.109 0.000 0.627 388 A CB -0.885 18.176 19.000 0.101 0.000 0.818 388 A HN 0.628 nan 8.150 nan 0.000 0.445 389 N N -0.180 118.550 118.700 0.050 0.000 2.142 389 N HA -0.028 4.711 4.740 -0.000 0.000 0.186 389 N C 1.728 177.271 175.510 0.055 0.000 1.023 389 N CA 1.641 54.712 53.050 0.035 0.000 0.852 389 N CB -0.339 38.158 38.487 0.017 0.000 0.998 389 N HN 0.365 nan 8.380 nan 0.000 0.424 390 A N -0.224 122.652 122.820 0.093 0.000 1.933 390 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 390 A C 2.362 180.074 177.584 0.214 0.000 1.175 390 A CA 1.408 53.559 52.037 0.191 0.000 0.628 390 A CB -0.807 18.316 19.000 0.206 0.000 0.814 390 A HN 0.190 nan 8.150 nan 0.000 0.444 391 V N 0.770 120.738 119.914 0.090 0.000 2.283 391 V HA -0.224 3.896 4.120 -0.000 0.000 0.243 391 V C 3.017 178.977 176.094 -0.223 0.000 1.039 391 V CA 2.360 64.528 62.300 -0.219 0.000 1.016 391 V CB -0.761 30.884 31.823 -0.296 0.000 0.650 391 V HN 0.805 nan 8.190 nan 0.000 0.449 392 S N 0.017 115.672 115.700 -0.075 0.000 2.383 392 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 392 S C 1.908 176.492 174.600 -0.026 0.000 1.030 392 S CA 1.734 59.916 58.200 -0.032 0.000 1.002 392 S CB -0.779 62.419 63.200 -0.004 0.000 0.829 392 S HN 0.333 nan 8.310 nan 0.000 0.467 393 V N 2.016 121.920 119.914 -0.016 0.000 2.515 393 V HA -0.070 4.050 4.120 -0.000 0.000 0.250 393 V C 2.854 178.923 176.094 -0.042 0.000 1.058 393 V CA 1.597 63.894 62.300 -0.005 0.000 1.064 393 V CB -0.688 31.155 31.823 0.033 0.000 0.675 393 V HN 0.392 nan 8.190 nan 0.000 0.461 394 K N 0.711 121.035 120.400 -0.127 0.000 2.001 394 K HA -0.022 4.298 4.320 -0.000 0.000 0.208 394 K C 0.961 177.480 176.600 -0.135 0.000 1.048 394 K CA 1.480 57.602 56.287 -0.276 0.000 0.932 394 K CB -0.387 31.608 32.500 -0.843 0.000 0.715 394 K HN 0.529 nan 8.250 nan 0.000 0.437 395 G N -0.067 108.732 108.800 -0.002 0.000 2.519 395 G HA2 0.489 4.449 3.960 -0.000 0.000 0.307 395 G HA3 0.489 4.449 3.960 -0.000 0.000 0.307 395 G C 0.126 175.087 174.900 0.100 0.000 1.266 395 G CA -0.648 44.509 45.100 0.095 0.000 0.970 395 G HN 0.012 nan 8.290 nan 0.000 0.481 396 I N -0.012 120.628 120.570 0.117 0.000 3.443 396 I HA 0.187 4.356 4.170 -0.000 0.000 0.277 396 I C 1.074 177.227 176.117 0.060 0.000 1.169 396 I CA 0.222 61.572 61.300 0.083 0.000 1.419 396 I CB -0.163 37.883 38.000 0.077 0.000 1.331 396 I HN 0.502 nan 8.210 nan 0.000 0.458 397 Y N 1.992 122.289 120.300 -0.006 0.000 2.544 397 Y HA 0.046 4.595 4.550 -0.001 0.000 0.356 397 Y C 0.211 176.112 175.900 0.002 0.000 1.173 397 Y CA 0.215 58.310 58.100 -0.009 0.000 1.318 397 Y CB -0.718 37.726 38.460 -0.028 0.000 1.207 397 Y HN -0.030 nan 8.280 nan 0.000 0.490 398 K N -0.801 119.675 120.400 0.126 0.000 2.375 398 K HA 0.343 4.663 4.320 -0.000 0.000 0.249 398 K C 0.146 176.822 176.600 0.126 0.000 0.942 398 K CA -0.738 55.630 56.287 0.135 0.000 0.806 398 K CB 1.673 34.305 32.500 0.221 0.000 1.227 398 K HN 0.015 nan 8.250 nan 0.000 0.430 399 Q N 0.876 120.749 119.800 0.122 0.000 1.852 399 Q HA 0.240 4.580 4.340 -0.000 0.000 0.760 399 Q C -0.158 175.911 176.000 0.115 0.000 0.968 399 Q CA 0.581 56.439 55.803 0.091 0.000 0.775 399 Q CB 0.194 28.978 28.738 0.076 0.000 3.102 399 Q HN 0.480 nan 8.270 nan 0.000 0.243 400 M N -0.377 119.289 119.600 0.109 0.000 2.635 400 M HA 0.230 4.710 4.480 -0.000 0.000 0.283 400 M C -2.821 173.540 176.300 0.102 0.000 1.014 400 M CA -1.367 53.992 55.300 0.098 0.000 0.850 400 M CB 1.313 33.950 32.600 0.062 0.000 1.798 400 M HN 0.187 nan 8.290 nan 0.000 0.552 401 P HA 0.061 nan 4.420 nan 0.000 0.258 401 P C -0.762 176.606 177.300 0.114 0.000 1.172 401 P CA 0.017 63.199 63.100 0.137 0.000 0.762 401 P CB 0.048 31.880 31.700 0.219 0.000 0.764 402 C N 6.493 125.849 119.300 0.094 0.000 2.347 402 C HA 0.460 4.920 4.460 -0.000 0.000 0.353 402 C C -0.090 174.912 174.990 0.019 0.000 1.273 402 C CA -0.599 58.443 59.018 0.041 0.000 1.861 402 C CB -1.146 26.593 27.740 -0.002 0.000 2.420 402 C HN 0.432 nan 8.230 nan 0.000 0.542 403 I N 6.344 126.898 120.570 -0.026 0.000 2.525 403 I HA 0.526 4.696 4.170 -0.000 0.000 0.301 403 I C -0.216 175.798 176.117 -0.172 0.000 0.992 403 I CA -0.455 60.756 61.300 -0.149 0.000 1.162 403 I CB 1.718 39.670 38.000 -0.081 0.000 1.332 403 I HN 0.347 nan 8.210 nan 0.000 0.458 404 V N 4.123 123.864 119.914 -0.288 0.000 2.524 404 V HA 0.378 4.498 4.120 -0.000 0.000 0.297 404 V C -0.209 175.761 176.094 -0.207 0.000 1.035 404 V CA -0.377 61.815 62.300 -0.180 0.000 0.867 404 V CB 1.911 33.672 31.823 -0.103 0.000 1.004 404 V HN 0.847 nan 8.190 nan 0.000 0.426 405 S N 5.567 121.230 115.700 -0.062 0.000 2.536 405 S HA 0.776 5.246 4.470 -0.000 0.000 0.298 405 S C -0.002 174.671 174.600 0.122 0.000 1.083 405 S CA -0.674 57.585 58.200 0.099 0.000 0.995 405 S CB 1.431 64.792 63.200 0.269 0.000 1.058 405 S HN 0.637 nan 8.310 nan 0.000 0.488 406 M N 4.293 124.002 119.600 0.182 0.000 2.687 406 M HA 0.302 4.782 4.480 -0.000 0.000 0.413 406 M C -0.865 175.551 176.300 0.194 0.000 1.216 406 M CA -0.014 55.378 55.300 0.154 0.000 0.871 406 M CB -0.578 32.115 32.600 0.154 0.000 1.481 406 M HN 0.362 nan 8.290 nan 0.000 0.521 407 L N 0.941 122.309 121.223 0.241 0.000 2.417 407 L HA 0.297 4.637 4.340 -0.000 0.000 0.268 407 L C 1.451 178.460 176.870 0.231 0.000 1.158 407 L CA 0.005 55.031 54.840 0.309 0.000 0.819 407 L CB 0.888 43.137 42.059 0.317 0.000 1.112 407 L HN 0.349 nan 8.230 nan 0.000 0.458 408 R N 0.843 121.476 120.500 0.222 0.000 2.307 408 R HA 0.196 4.535 4.340 -0.000 0.000 0.200 408 R C -0.170 176.032 176.300 -0.163 0.000 0.893 408 R CA 0.282 56.383 56.100 0.002 0.000 1.042 408 R CB 0.588 30.870 30.300 -0.030 0.000 1.059 408 R HN 0.561 nan 8.270 nan 0.000 0.530 409 K N -0.112 120.091 120.400 -0.330 0.000 2.430 409 K HA 0.364 4.684 4.320 -0.000 0.000 0.268 409 K C -0.908 175.656 176.600 -0.060 0.000 1.043 409 K CA -0.872 55.190 56.287 -0.375 0.000 0.899 409 K CB 1.929 33.950 32.500 -0.797 0.000 1.472 409 K HN -0.214 nan 8.250 nan 0.000 0.451 410 K N 0.884 121.259 120.400 -0.042 0.000 2.126 410 K HA 0.362 4.681 4.320 -0.000 0.000 0.257 410 K C -0.719 175.898 176.600 0.028 0.000 1.007 410 K CA -0.480 55.771 56.287 -0.060 0.000 0.928 410 K CB 0.634 33.057 32.500 -0.130 0.000 1.013 410 K HN 0.357 nan 8.250 nan 0.000 0.473 411 L N 3.008 124.090 121.223 -0.236 0.000 2.415 411 L HA 0.381 4.720 4.340 -0.000 0.000 0.268 411 L C -1.612 174.939 176.870 -0.531 0.000 0.984 411 L CA -0.669 54.015 54.840 -0.259 0.000 0.853 411 L CB 0.480 42.287 42.059 -0.421 0.000 1.215 411 L HN 0.491 nan 8.230 nan 0.000 0.419 412 F N 4.656 124.490 119.950 -0.194 0.000 2.371 412 F HA 0.387 4.913 4.527 -0.000 0.000 0.363 412 F C 0.229 175.973 175.800 -0.094 0.000 1.122 412 F CA -0.296 57.620 58.000 -0.141 0.000 1.129 412 F CB 0.756 39.727 39.000 -0.049 0.000 1.173 412 F HN 0.271 nan 8.300 nan 0.000 0.489 413 F N 2.933 123.002 119.950 0.199 0.000 2.539 413 F HA 0.141 4.668 4.527 -0.000 0.000 0.340 413 F C 0.973 176.902 175.800 0.216 0.000 1.185 413 F CA -0.292 57.848 58.000 0.233 0.000 1.333 413 F CB 0.399 39.561 39.000 0.270 0.000 1.152 413 F HN 0.187 nan 8.300 nan 0.000 0.602 414 K N 1.498 122.157 120.400 0.432 0.000 2.339 414 K HA 0.236 4.556 4.320 -0.000 0.000 0.286 414 K C -0.215 176.653 176.600 0.447 0.000 1.050 414 K CA -0.055 56.380 56.287 0.247 0.000 0.956 414 K CB 0.667 33.142 32.500 -0.041 0.000 0.990 414 K HN 0.749 nan 8.250 nan 0.000 0.475 415 T N -0.657 114.104 114.554 0.344 0.000 2.965 415 T HA 0.382 4.732 4.350 -0.000 0.000 0.306 415 T C 0.005 174.877 174.700 0.287 0.000 0.991 415 T CA -0.858 61.433 62.100 0.319 0.000 1.001 415 T CB 0.894 69.907 68.868 0.241 0.000 0.984 415 T HN 0.387 nan 8.240 nan 0.000 0.446 416 S N 0.000 115.888 115.700 0.313 0.000 2.498 416 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 416 S CA 0.000 58.322 58.200 0.204 0.000 1.107 416 S CB 0.000 63.372 63.200 0.287 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517