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 1mkd_1_L DATA FIRST_RESID 183 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFPQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQS 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.695 174.700 -0.008 0.000 1.109 183 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 183 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 184 E N 2.778 122.972 120.200 -0.009 0.000 2.004 184 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 184 E C 1.882 178.475 176.600 -0.011 0.000 0.985 184 E CA 2.165 58.559 56.400 -0.010 0.000 0.832 184 E CB -0.175 29.517 29.700 -0.012 0.000 0.787 184 E HN 0.613 nan 8.360 nan 0.000 0.466 185 Q N 0.569 120.360 119.800 -0.014 0.000 2.472 185 Q HA 0.081 4.421 4.340 -0.000 0.000 0.208 185 Q C 1.548 177.540 176.000 -0.014 0.000 0.958 185 Q CA 1.082 56.875 55.803 -0.016 0.000 0.932 185 Q CB -0.274 28.452 28.738 -0.021 0.000 1.007 185 Q HN 0.480 nan 8.270 nan 0.000 0.508 186 E N 0.860 121.053 120.200 -0.012 0.000 2.338 186 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 186 E C 0.761 177.358 176.600 -0.005 0.000 1.007 186 E CA 0.886 57.281 56.400 -0.009 0.000 0.849 186 E CB 0.093 29.788 29.700 -0.009 0.000 0.774 186 E HN 0.476 nan 8.360 nan 0.000 0.506 187 D N -0.176 120.220 120.400 -0.005 0.000 2.183 187 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 187 D C 2.042 178.340 176.300 -0.003 0.000 0.962 187 D CA 0.649 54.648 54.000 -0.002 0.000 0.849 187 D CB 0.175 40.973 40.800 -0.003 0.000 0.978 187 D HN 0.065 nan 8.370 nan 0.000 0.488 188 V N 1.683 121.592 119.914 -0.009 0.000 2.358 188 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 188 V C 2.590 178.679 176.094 -0.010 0.000 1.047 188 V CA 0.974 63.267 62.300 -0.012 0.000 1.035 188 V CB -0.551 31.260 31.823 -0.021 0.000 0.658 188 V HN 0.088 nan 8.190 nan 0.000 0.452 189 L N 1.122 122.339 121.223 -0.010 0.000 1.989 189 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 189 L C 2.493 179.365 176.870 0.003 0.000 1.071 189 L CA 2.441 57.278 54.840 -0.006 0.000 0.749 189 L CB -0.747 41.307 42.059 -0.008 0.000 0.890 189 L HN 0.216 nan 8.230 nan 0.000 0.431 190 A N -0.774 122.049 122.820 0.006 0.000 2.019 190 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 190 A C 2.447 180.040 177.584 0.015 0.000 1.164 190 A CA 1.977 54.022 52.037 0.014 0.000 0.644 190 A CB -0.665 18.344 19.000 0.015 0.000 0.805 190 A HN 0.558 nan 8.150 nan 0.000 0.449 191 K N -0.603 119.803 120.400 0.010 0.000 2.167 191 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 191 K C 1.629 178.238 176.600 0.015 0.000 1.052 191 K CA 1.132 57.426 56.287 0.011 0.000 0.956 191 K CB -0.056 32.447 32.500 0.006 0.000 0.735 191 K HN 0.374 nan 8.250 nan 0.000 0.451 192 E N 1.132 121.339 120.200 0.012 0.000 2.047 192 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 192 E C 2.013 178.628 176.600 0.025 0.000 0.987 192 E CA 0.846 57.257 56.400 0.018 0.000 0.799 192 E CB -0.197 29.510 29.700 0.011 0.000 0.752 192 E HN 0.351 nan 8.360 nan 0.000 0.449 193 L N 1.273 122.509 121.223 0.021 0.000 2.549 193 L HA -0.142 4.198 4.340 -0.000 0.000 0.230 193 L C 1.966 178.855 176.870 0.032 0.000 1.162 193 L CA 0.684 55.538 54.840 0.024 0.000 0.834 193 L CB -0.379 41.694 42.059 0.023 0.000 0.947 193 L HN 0.102 nan 8.230 nan 0.000 0.452 194 E N -0.154 120.066 120.200 0.033 0.000 2.347 194 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 194 E C 0.554 177.183 176.600 0.048 0.000 1.008 194 E CA 0.595 57.018 56.400 0.038 0.000 0.852 194 E CB 0.070 29.790 29.700 0.032 0.000 0.783 194 E HN 0.516 nan 8.360 nan 0.000 0.505 195 D N 0.715 121.145 120.400 0.050 0.000 2.395 195 D HA -0.012 4.628 4.640 -0.000 0.000 0.226 195 D C 1.427 177.773 176.300 0.075 0.000 1.146 195 D CA 0.047 54.084 54.000 0.061 0.000 0.830 195 D CB 0.821 41.655 40.800 0.055 0.000 0.958 195 D HN -0.020 nan 8.370 nan 0.000 0.501 196 V N 1.330 121.291 119.914 0.079 0.000 2.568 196 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 196 V C 1.194 177.412 176.094 0.206 0.000 1.072 196 V CA 1.619 63.980 62.300 0.100 0.000 1.084 196 V CB -0.155 31.703 31.823 0.057 0.000 0.676 196 V HN 0.173 nan 8.190 nan 0.000 0.469 197 N N -0.100 118.712 118.700 0.186 0.000 2.336 197 N HA 0.100 4.840 4.740 -0.000 0.000 0.189 197 N C 0.276 175.870 175.510 0.140 0.000 1.113 197 N CA 0.261 53.418 53.050 0.179 0.000 0.858 197 N CB 0.175 38.741 38.487 0.132 0.000 0.970 197 N HN 0.558 nan 8.380 nan 0.000 0.471 198 K N -0.269 120.215 120.400 0.140 0.000 2.130 198 K HA 0.107 4.427 4.320 -0.000 0.000 0.268 198 K C 0.525 177.251 176.600 0.210 0.000 0.983 198 K CA -0.768 55.611 56.287 0.154 0.000 0.893 198 K CB 1.825 34.391 32.500 0.111 0.000 1.066 198 K HN 0.039 nan 8.250 nan 0.000 0.450 199 W N 2.666 123.967 121.300 0.001 0.000 2.311 199 W HA -0.157 4.503 4.660 0.000 0.000 0.326 199 W C 1.117 177.625 176.519 -0.018 0.000 1.239 199 W CA 1.866 59.201 57.345 -0.016 0.000 1.258 199 W CB 0.003 29.439 29.460 -0.040 0.000 1.165 199 W HN 0.810 nan 8.180 nan 0.000 0.466 200 G N 1.543 110.382 108.800 0.064 0.000 3.340 200 G HA2 0.086 4.045 3.960 -0.000 0.000 0.240 200 G HA3 0.086 4.045 3.960 -0.000 0.000 0.240 200 G C -0.043 174.813 174.900 -0.074 0.000 1.327 200 G CA -0.486 44.569 45.100 -0.076 0.000 1.170 200 G HN 0.130 nan 8.290 nan 0.000 0.520 201 L N 0.748 121.928 121.223 -0.072 0.000 2.628 201 L HA -0.026 4.314 4.340 -0.000 0.000 0.292 201 L C 0.443 177.280 176.870 -0.054 0.000 1.250 201 L CA 0.011 54.831 54.840 -0.033 0.000 0.892 201 L CB 0.208 42.244 42.059 -0.038 0.000 1.138 201 L HN 0.254 nan 8.230 nan 0.000 0.502 202 H N 5.234 124.283 119.070 -0.036 0.000 2.982 202 H HA 0.071 4.627 4.556 -0.000 0.000 0.261 202 H C 0.913 176.200 175.328 -0.068 0.000 1.603 202 H CA 0.496 56.526 56.048 -0.030 0.000 1.398 202 H CB 0.759 30.521 29.762 0.001 0.000 1.693 202 H HN 0.735 nan 8.280 nan 0.000 0.535 203 V N 5.265 125.135 119.914 -0.072 0.000 2.490 203 V HA -0.242 3.877 4.120 -0.000 0.000 0.250 203 V C 1.446 177.471 176.094 -0.114 0.000 1.061 203 V CA 1.669 63.879 62.300 -0.149 0.000 1.064 203 V CB -0.595 31.047 31.823 -0.301 0.000 0.670 203 V HN 0.477 nan 8.190 nan 0.000 0.461 204 F N 0.518 120.523 119.950 0.091 0.000 2.171 204 F HA -0.060 4.467 4.527 -0.000 0.000 0.300 204 F C 2.606 178.419 175.800 0.022 0.000 1.090 204 F CA 2.116 60.134 58.000 0.030 0.000 1.293 204 F CB -0.628 38.393 39.000 0.035 0.000 1.013 204 F HN 0.072 nan 8.300 nan 0.000 0.486 205 R N 0.636 121.266 120.500 0.216 0.000 2.066 205 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 205 R C 2.253 178.549 176.300 -0.007 0.000 1.131 205 R CA 1.390 57.454 56.100 -0.060 0.000 0.955 205 R CB -0.475 29.659 30.300 -0.277 0.000 0.851 205 R HN 0.237 nan 8.270 nan 0.000 0.432 206 I N 0.730 121.314 120.570 0.022 0.000 2.335 206 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 206 I C 2.426 178.535 176.117 -0.013 0.000 1.129 206 I CA 1.169 62.467 61.300 -0.003 0.000 1.402 206 I CB -0.380 37.617 38.000 -0.006 0.000 1.069 206 I HN 0.313 nan 8.210 nan 0.000 0.424 207 A N 0.611 123.427 122.820 -0.006 0.000 1.902 207 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 207 A C 2.227 179.806 177.584 -0.008 0.000 1.181 207 A CA 1.653 53.681 52.037 -0.014 0.000 0.623 207 A CB -0.447 18.555 19.000 0.003 0.000 0.818 207 A HN 0.445 nan 8.150 nan 0.000 0.443 208 E N -0.077 120.122 120.200 -0.002 0.000 2.028 208 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 208 E C 1.812 178.399 176.600 -0.021 0.000 0.984 208 E CA 1.003 57.394 56.400 -0.014 0.000 0.800 208 E CB -0.333 29.353 29.700 -0.023 0.000 0.758 208 E HN 0.577 nan 8.360 nan 0.000 0.448 209 L N 1.310 122.518 121.223 -0.025 0.000 2.447 209 L HA -0.129 4.211 4.340 -0.000 0.000 0.225 209 L C 2.090 178.947 176.870 -0.022 0.000 1.148 209 L CA 0.929 55.754 54.840 -0.025 0.000 0.808 209 L CB -0.416 41.627 42.059 -0.027 0.000 0.928 209 L HN 0.156 nan 8.230 nan 0.000 0.448 210 S N -1.550 114.137 115.700 -0.022 0.000 2.578 210 S HA 0.284 4.754 4.470 -0.000 0.000 0.231 210 S C 1.257 175.843 174.600 -0.024 0.000 0.994 210 S CA 0.153 58.339 58.200 -0.024 0.000 0.956 210 S CB 0.700 63.885 63.200 -0.026 0.000 0.870 210 S HN 0.423 nan 8.310 nan 0.000 0.494 211 G N 2.249 111.036 108.800 -0.022 0.000 2.295 211 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.287 211 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.287 211 G C 0.195 175.084 174.900 -0.019 0.000 1.055 211 G CA 0.180 45.268 45.100 -0.020 0.000 0.922 211 G HN 1.177 nan 8.290 nan 0.000 0.503 212 N N -1.528 117.160 118.700 -0.019 0.000 2.771 212 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 212 N C 0.680 176.173 175.510 -0.027 0.000 1.069 212 N CA 1.416 54.455 53.050 -0.019 0.000 0.688 212 N CB -0.349 38.132 38.487 -0.010 0.000 0.928 212 N HN 0.635 nan 8.380 nan 0.000 0.551 213 R N -0.269 120.210 120.500 -0.035 0.000 2.688 213 R HA 0.232 4.572 4.340 -0.000 0.000 0.396 213 R C -1.855 174.414 176.300 -0.052 0.000 1.081 213 R CA -0.706 55.368 56.100 -0.043 0.000 1.093 213 R CB 0.683 30.960 30.300 -0.039 0.000 1.338 213 R HN 0.349 nan 8.270 nan 0.000 0.613 214 P HA -0.167 nan 4.420 nan 0.000 0.217 214 P C 1.409 178.658 177.300 -0.086 0.000 1.150 214 P CA 0.665 63.720 63.100 -0.075 0.000 0.832 214 P CB 0.438 32.080 31.700 -0.097 0.000 0.787 215 L N 0.261 121.417 121.223 -0.112 0.000 1.994 215 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 215 L C 2.363 179.194 176.870 -0.065 0.000 1.071 215 L CA 2.395 57.165 54.840 -0.117 0.000 0.745 215 L CB -1.780 40.178 42.059 -0.168 0.000 0.892 215 L HN -0.074 nan 8.230 nan 0.000 0.431 216 T N -0.952 113.568 114.554 -0.057 0.000 2.652 216 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 216 T C 1.967 176.661 174.700 -0.010 0.000 1.039 216 T CA 1.814 63.889 62.100 -0.042 0.000 1.153 216 T CB -0.523 68.313 68.868 -0.053 0.000 0.863 216 T HN 0.200 nan 8.240 nan 0.000 0.428 217 V N 1.408 121.313 119.914 -0.015 0.000 2.255 217 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 217 V C 2.429 178.548 176.094 0.041 0.000 1.051 217 V CA 1.670 63.979 62.300 0.015 0.000 1.018 217 V CB -0.630 31.189 31.823 -0.006 0.000 0.641 217 V HN 0.475 nan 8.190 nan 0.000 0.445 218 I N -1.110 119.461 120.570 0.000 0.000 2.252 218 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 218 I C 2.593 178.714 176.117 0.007 0.000 1.102 218 I CA 1.290 62.583 61.300 -0.011 0.000 1.385 218 I CB -0.355 37.617 38.000 -0.045 0.000 1.064 218 I HN 0.272 nan 8.210 nan 0.000 0.414 219 M N -0.135 119.479 119.600 0.022 0.000 2.086 219 M HA -0.256 4.224 4.480 -0.000 0.000 0.261 219 M C 2.478 178.829 176.300 0.086 0.000 1.067 219 M CA 1.843 57.182 55.300 0.066 0.000 1.116 219 M CB -1.491 31.107 32.600 -0.002 0.000 1.348 219 M HN 0.374 nan 8.290 nan 0.000 0.407 220 H N 0.238 119.277 119.070 -0.051 0.000 2.319 220 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 220 H C 1.691 177.054 175.328 0.058 0.000 1.092 220 H CA 2.557 58.585 56.048 -0.034 0.000 1.302 220 H CB 0.075 29.807 29.762 -0.049 0.000 1.373 220 H HN 0.437 nan 8.280 nan 0.000 0.497 221 T N -0.529 114.018 114.554 -0.011 0.000 2.833 221 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 221 T C 2.310 176.964 174.700 -0.076 0.000 1.054 221 T CA 1.341 63.406 62.100 -0.059 0.000 1.135 221 T CB -0.448 68.424 68.868 0.007 0.000 0.869 221 T HN 0.303 nan 8.240 nan 0.000 0.466 222 I N -0.459 120.076 120.570 -0.059 0.000 2.353 222 I HA 0.009 4.179 4.170 -0.000 0.000 0.248 222 I C 2.095 178.206 176.117 -0.010 0.000 1.119 222 I CA 1.001 62.200 61.300 -0.167 0.000 1.417 222 I CB -0.335 37.500 38.000 -0.274 0.000 1.078 222 I HN 0.088 nan 8.210 nan 0.000 0.421 223 F N 1.085 120.959 119.950 -0.127 0.000 2.186 223 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 223 F C 2.705 178.447 175.800 -0.096 0.000 1.090 223 F CA 1.241 59.200 58.000 -0.069 0.000 1.307 223 F CB -0.527 38.440 39.000 -0.056 0.000 1.019 223 F HN 0.063 nan 8.300 nan 0.000 0.489 224 Q N 0.137 119.931 119.800 -0.011 0.000 1.993 224 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 224 Q C 2.238 178.228 176.000 -0.016 0.000 0.984 224 Q CA 1.744 57.509 55.803 -0.063 0.000 0.837 224 Q CB -0.888 27.760 28.738 -0.149 0.000 0.902 224 Q HN 0.372 nan 8.270 nan 0.000 0.423 225 E N 0.990 121.180 120.200 -0.018 0.000 2.114 225 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 225 E C 1.535 178.159 176.600 0.040 0.000 1.008 225 E CA 1.532 57.943 56.400 0.019 0.000 0.810 225 E CB -0.023 29.690 29.700 0.022 0.000 0.739 225 E HN 0.184 nan 8.360 nan 0.000 0.456 226 R N -0.358 120.154 120.500 0.021 0.000 2.317 226 R HA 0.054 4.394 4.340 -0.000 0.000 0.208 226 R C 0.137 176.432 176.300 -0.009 0.000 0.914 226 R CA 0.650 56.761 56.100 0.018 0.000 1.060 226 R CB 0.150 30.447 30.300 -0.005 0.000 1.015 226 R HN 0.155 nan 8.270 nan 0.000 0.498 227 D N 0.012 120.410 120.400 -0.003 0.000 2.837 227 D HA -0.194 4.446 4.640 -0.000 0.000 0.230 227 D C 0.448 176.743 176.300 -0.008 0.000 1.152 227 D CA 0.466 54.465 54.000 -0.002 0.000 0.736 227 D CB -0.968 39.825 40.800 -0.012 0.000 1.084 227 D HN 0.257 nan 8.370 nan 0.000 0.429 228 L N -0.499 120.721 121.223 -0.005 0.000 2.141 228 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 228 L C 2.580 179.568 176.870 0.197 0.000 1.094 228 L CA 0.646 55.515 54.840 0.048 0.000 0.763 228 L CB -0.304 41.617 42.059 -0.229 0.000 0.908 228 L HN 0.274 nan 8.230 nan 0.000 0.437 229 L N 0.001 121.354 121.223 0.217 0.000 2.012 229 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 229 L C 2.742 179.688 176.870 0.127 0.000 1.073 229 L CA 1.592 56.562 54.840 0.217 0.000 0.748 229 L CB -0.444 41.714 42.059 0.166 0.000 0.891 229 L HN 0.253 nan 8.230 nan 0.000 0.431 230 K N -0.460 119.976 120.400 0.060 0.000 1.984 230 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 230 K C 2.025 178.599 176.600 -0.044 0.000 1.046 230 K CA 1.885 58.179 56.287 0.012 0.000 0.934 230 K CB -0.135 32.360 32.500 -0.008 0.000 0.717 230 K HN 0.168 nan 8.250 nan 0.000 0.438 231 T N 0.359 114.830 114.554 -0.138 0.000 2.760 231 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 231 T C 0.880 175.255 174.700 -0.542 0.000 1.047 231 T CA 1.453 63.321 62.100 -0.387 0.000 1.139 231 T CB -0.180 68.335 68.868 -0.589 0.000 0.855 231 T HN 0.181 nan 8.240 nan 0.000 0.471 232 F N 0.227 120.207 119.950 0.050 0.000 2.683 232 F HA 0.380 4.907 4.527 -0.000 0.000 0.306 232 F C 0.322 176.160 175.800 0.064 0.000 1.102 232 F CA -0.897 57.143 58.000 0.067 0.000 1.244 232 F CB 0.311 39.371 39.000 0.101 0.000 1.029 232 F HN -0.245 nan 8.300 nan 0.000 0.545 233 K N 1.325 121.816 120.400 0.153 0.000 3.451 233 K HA -0.197 4.123 4.320 -0.000 0.000 0.273 233 K C -0.494 176.178 176.600 0.120 0.000 0.944 233 K CA 0.570 56.923 56.287 0.110 0.000 0.734 233 K CB -2.110 30.441 32.500 0.085 0.000 1.437 233 K HN 0.423 nan 8.250 nan 0.000 0.454 234 I N 1.437 122.091 120.570 0.140 0.000 2.304 234 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 234 I C -1.827 174.330 176.117 0.067 0.000 1.018 234 I CA -2.353 59.006 61.300 0.098 0.000 1.260 234 I CB 0.902 38.983 38.000 0.136 0.000 1.390 234 I HN -0.128 nan 8.210 nan 0.000 0.475 235 P HA 0.023 nan 4.420 nan 0.000 0.265 235 P C 1.103 178.421 177.300 0.030 0.000 1.222 235 P CA -0.072 63.047 63.100 0.031 0.000 0.767 235 P CB 0.751 32.461 31.700 0.017 0.000 0.801 236 V N 4.005 123.949 119.914 0.050 0.000 2.317 236 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 236 V C 2.023 178.131 176.094 0.023 0.000 1.065 236 V CA 2.458 64.797 62.300 0.065 0.000 1.049 236 V CB -1.044 30.834 31.823 0.092 0.000 0.651 236 V HN 0.643 nan 8.190 nan 0.000 0.450 237 D N -0.690 119.716 120.400 0.011 0.000 2.144 237 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 237 D C 1.929 178.227 176.300 -0.003 0.000 0.984 237 D CA 1.868 55.865 54.000 -0.004 0.000 0.834 237 D CB -0.523 40.278 40.800 0.001 0.000 0.955 237 D HN 0.441 nan 8.370 nan 0.000 0.465 238 T N 1.590 116.144 114.554 -0.001 0.000 2.708 238 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 238 T C 2.043 176.740 174.700 -0.006 0.000 1.037 238 T CA 0.374 62.471 62.100 -0.004 0.000 1.146 238 T CB -0.350 68.505 68.868 -0.023 0.000 0.865 238 T HN 0.137 nan 8.240 nan 0.000 0.435 239 L N 0.211 121.413 121.223 -0.034 0.000 1.989 239 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 239 L C 2.306 179.163 176.870 -0.022 0.000 1.071 239 L CA 1.663 56.460 54.840 -0.070 0.000 0.749 239 L CB -0.343 41.655 42.059 -0.102 0.000 0.890 239 L HN 0.229 nan 8.230 nan 0.000 0.431 240 I N -0.388 120.163 120.570 -0.031 0.000 2.286 240 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 240 I C 2.485 178.587 176.117 -0.025 0.000 1.115 240 I CA 1.483 62.751 61.300 -0.053 0.000 1.392 240 I CB -0.738 37.203 38.000 -0.099 0.000 1.065 240 I HN 0.210 nan 8.210 nan 0.000 0.418 241 T N -0.513 114.041 114.554 0.001 0.000 2.684 241 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 241 T C 1.840 176.558 174.700 0.031 0.000 1.036 241 T CA 1.808 63.918 62.100 0.015 0.000 1.148 241 T CB -0.510 68.376 68.868 0.031 0.000 0.863 241 T HN 0.329 nan 8.240 nan 0.000 0.436 242 Y N 1.802 122.074 120.300 -0.045 0.000 2.089 242 Y HA -0.062 4.488 4.550 -0.000 0.000 0.282 242 Y C 2.099 177.989 175.900 -0.016 0.000 1.139 242 Y CA 1.080 59.160 58.100 -0.033 0.000 1.123 242 Y CB -0.656 37.763 38.460 -0.068 0.000 0.980 242 Y HN 0.095 nan 8.280 nan 0.000 0.493 243 L N -0.691 120.488 121.223 -0.074 0.000 2.043 243 L HA -0.341 3.999 4.340 -0.000 0.000 0.212 243 L C 2.534 179.323 176.870 -0.134 0.000 1.075 243 L CA 1.514 56.282 54.840 -0.121 0.000 0.752 243 L CB -0.648 41.380 42.059 -0.052 0.000 0.891 243 L HN 0.348 nan 8.230 nan 0.000 0.432 244 M N -0.735 118.809 119.600 -0.093 0.000 2.086 244 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 244 M C 2.404 178.674 176.300 -0.051 0.000 1.067 244 M CA 2.098 57.362 55.300 -0.059 0.000 1.116 244 M CB -1.476 31.100 32.600 -0.040 0.000 1.348 244 M HN 0.278 nan 8.290 nan 0.000 0.407 245 T N 1.415 115.918 114.554 -0.085 0.000 2.708 245 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 245 T C 1.860 176.562 174.700 0.003 0.000 1.037 245 T CA 1.229 63.316 62.100 -0.022 0.000 1.146 245 T CB -0.508 68.318 68.868 -0.070 0.000 0.865 245 T HN 0.226 nan 8.240 nan 0.000 0.435 246 L N 1.505 122.564 121.223 -0.273 0.000 1.989 246 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 246 L C 2.494 179.413 176.870 0.082 0.000 1.071 246 L CA 2.084 56.783 54.840 -0.234 0.000 0.749 246 L CB -0.781 41.019 42.059 -0.433 0.000 0.890 246 L HN 0.267 nan 8.230 nan 0.000 0.431 247 E N -0.854 119.389 120.200 0.071 0.000 2.118 247 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 247 E C 1.760 178.468 176.600 0.180 0.000 0.992 247 E CA 1.568 58.060 56.400 0.154 0.000 0.804 247 E CB -0.111 29.601 29.700 0.020 0.000 0.741 247 E HN 0.566 nan 8.360 nan 0.000 0.458 248 D N -0.529 119.939 120.400 0.112 0.000 2.218 248 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 248 D C 1.129 177.439 176.300 0.018 0.000 0.976 248 D CA 1.012 55.044 54.000 0.052 0.000 0.853 248 D CB -0.188 40.611 40.800 -0.002 0.000 0.939 248 D HN 0.393 nan 8.370 nan 0.000 0.481 249 H N -1.621 117.471 119.070 0.036 0.000 2.547 249 H HA 0.090 4.646 4.556 -0.000 0.000 0.266 249 H C -0.338 175.002 175.328 0.020 0.000 0.988 249 H CA 0.098 56.155 56.048 0.014 0.000 1.147 249 H CB -0.240 29.476 29.762 -0.076 0.000 1.365 249 H HN 0.128 nan 8.280 nan 0.000 0.589 250 Y N 0.943 121.334 120.300 0.151 0.000 2.327 250 Y HA 0.116 4.666 4.550 -0.000 0.000 0.336 250 Y C 0.520 176.550 175.900 0.216 0.000 1.035 250 Y CA -0.576 57.602 58.100 0.129 0.000 1.165 250 Y CB 0.338 38.822 38.460 0.039 0.000 1.181 250 Y HN 0.267 nan 8.280 nan 0.000 0.494 251 H N 2.255 121.430 119.070 0.176 0.000 2.964 251 H HA 0.076 4.632 4.556 -0.000 0.000 0.328 251 H C 0.561 175.956 175.328 0.112 0.000 1.030 251 H CA 0.057 56.177 56.048 0.120 0.000 1.445 251 H CB 1.164 30.999 29.762 0.122 0.000 1.449 251 H HN 0.961 nan 8.280 nan 0.000 0.581 252 A N 3.309 126.234 122.820 0.175 0.000 1.970 252 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 252 A C 1.650 179.295 177.584 0.100 0.000 1.170 252 A CA 1.128 53.230 52.037 0.109 0.000 0.645 252 A CB -0.050 18.984 19.000 0.056 0.000 0.816 252 A HN 0.846 nan 8.150 nan 0.000 0.447 253 D N -0.335 120.129 120.400 0.107 0.000 2.323 253 D HA 0.093 4.733 4.640 -0.000 0.000 0.239 253 D C -0.152 176.221 176.300 0.122 0.000 1.129 253 D CA 0.072 54.127 54.000 0.092 0.000 0.865 253 D CB -0.372 40.468 40.800 0.068 0.000 0.913 253 D HN 0.096 nan 8.370 nan 0.000 0.517 254 V N 1.153 121.159 119.914 0.155 0.000 2.347 254 V HA 0.452 4.572 4.120 -0.000 0.000 0.280 254 V C 1.460 177.620 176.094 0.110 0.000 1.021 254 V CA -0.390 61.999 62.300 0.149 0.000 0.847 254 V CB 0.972 32.908 31.823 0.188 0.000 0.990 254 V HN 0.196 nan 8.190 nan 0.000 0.444 255 A N 4.236 127.109 122.820 0.088 0.000 1.908 255 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 255 A C 1.768 179.411 177.584 0.100 0.000 1.181 255 A CA 2.268 54.348 52.037 0.072 0.000 0.627 255 A CB -0.331 18.693 19.000 0.041 0.000 0.818 255 A HN 0.918 nan 8.150 nan 0.000 0.445 256 Y N -1.316 118.935 120.300 -0.081 0.000 2.569 256 Y HA 0.215 4.765 4.550 -0.000 0.000 0.278 256 Y C 0.655 176.377 175.900 -0.296 0.000 1.130 256 Y CA 0.304 58.291 58.100 -0.188 0.000 1.280 256 Y CB 0.238 38.425 38.460 -0.455 0.000 1.379 256 Y HN 0.349 nan 8.280 nan 0.000 0.508 257 H N 2.310 121.365 119.070 -0.024 0.000 3.195 257 H HA 0.190 4.746 4.556 -0.000 0.000 0.241 257 H C -0.827 174.516 175.328 0.025 0.000 1.823 257 H CA 0.120 56.077 56.048 -0.152 0.000 1.466 257 H CB -0.990 28.427 29.762 -0.575 0.000 1.819 257 H HN 0.401 nan 8.280 nan 0.000 0.575 258 N N -0.639 118.114 118.700 0.090 0.000 3.229 258 N HA 0.047 4.787 4.740 -0.000 0.000 0.315 258 N C 0.897 176.270 175.510 -0.228 0.000 1.520 258 N CA -0.992 52.135 53.050 0.128 0.000 0.769 258 N CB 0.381 38.922 38.487 0.090 0.000 1.766 258 N HN 0.151 nan 8.380 nan 0.000 0.618 259 N N 0.144 118.653 118.700 -0.318 0.000 2.348 259 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 259 N C 1.045 176.331 175.510 -0.372 0.000 1.019 259 N CA 1.244 53.939 53.050 -0.590 0.000 0.880 259 N CB -0.393 37.931 38.487 -0.272 0.000 0.965 259 N HN 0.675 nan 8.380 nan 0.000 0.437 260 I N 0.336 120.794 120.570 -0.187 0.000 2.286 260 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 260 I C 2.648 178.722 176.117 -0.072 0.000 1.104 260 I CA 1.144 62.371 61.300 -0.121 0.000 1.397 260 I CB -0.549 37.406 38.000 -0.074 0.000 1.072 260 I HN 0.144 nan 8.210 nan 0.000 0.417 261 H N 1.788 120.742 119.070 -0.194 0.000 2.319 261 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 261 H C 2.174 177.303 175.328 -0.333 0.000 1.092 261 H CA 1.849 57.638 56.048 -0.433 0.000 1.302 261 H CB -0.191 29.192 29.762 -0.632 0.000 1.373 261 H HN 0.258 nan 8.280 nan 0.000 0.497 262 A N 1.177 123.685 122.820 -0.521 0.000 1.873 262 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 262 A C 2.718 180.086 177.584 -0.360 0.000 1.193 262 A CA 2.468 54.205 52.037 -0.500 0.000 0.629 262 A CB -1.613 16.877 19.000 -0.849 0.000 0.826 262 A HN 0.680 nan 8.150 nan 0.000 0.447 263 A N -0.412 122.211 122.820 -0.329 0.000 1.940 263 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 263 A C 1.861 179.316 177.584 -0.216 0.000 1.176 263 A CA 2.328 54.230 52.037 -0.224 0.000 0.631 263 A CB -0.693 18.192 19.000 -0.191 0.000 0.814 263 A HN 0.578 nan 8.150 nan 0.000 0.446 264 D N -0.532 119.709 120.400 -0.266 0.000 2.117 264 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 264 D C 1.802 177.905 176.300 -0.328 0.000 0.982 264 D CA 1.511 55.343 54.000 -0.280 0.000 0.828 264 D CB -0.126 40.502 40.800 -0.286 0.000 0.967 264 D HN 0.150 nan 8.370 nan 0.000 0.464 265 V N -0.075 119.595 119.914 -0.405 0.000 2.427 265 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 265 V C 2.632 178.591 176.094 -0.224 0.000 1.051 265 V CA 1.106 63.186 62.300 -0.367 0.000 1.048 265 V CB -0.310 31.203 31.823 -0.516 0.000 0.666 265 V HN 0.129 nan 8.190 nan 0.000 0.456 266 V N -0.257 119.553 119.914 -0.173 0.000 2.261 266 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 266 V C 2.544 178.626 176.094 -0.021 0.000 1.047 266 V CA 2.320 64.576 62.300 -0.073 0.000 1.015 266 V CB -0.689 31.104 31.823 -0.050 0.000 0.642 266 V HN 0.536 nan 8.190 nan 0.000 0.446 267 Q N 0.009 119.776 119.800 -0.055 0.000 2.096 267 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 267 Q C 2.383 178.411 176.000 0.047 0.000 0.982 267 Q CA 2.299 58.106 55.803 0.007 0.000 0.850 267 Q CB -0.210 28.492 28.738 -0.061 0.000 0.901 267 Q HN 0.671 nan 8.270 nan 0.000 0.422 268 S N -0.117 115.533 115.700 -0.083 0.000 2.383 268 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 268 S C 1.971 176.659 174.600 0.147 0.000 1.026 268 S CA 1.527 59.698 58.200 -0.048 0.000 0.981 268 S CB -0.338 62.715 63.200 -0.246 0.000 0.818 268 S HN 0.449 nan 8.310 nan 0.000 0.472 269 T N 0.790 115.370 114.554 0.043 0.000 2.746 269 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 269 T C 1.716 176.472 174.700 0.093 0.000 1.039 269 T CA 1.721 63.837 62.100 0.027 0.000 1.142 269 T CB -0.436 68.414 68.868 -0.029 0.000 0.866 269 T HN 0.575 nan 8.240 nan 0.000 0.444 270 H N 1.080 120.171 119.070 0.035 0.000 2.319 270 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 270 H C 1.988 177.376 175.328 0.100 0.000 1.092 270 H CA 1.656 57.736 56.048 0.053 0.000 1.302 270 H CB -0.641 29.148 29.762 0.045 0.000 1.373 270 H HN 0.149 nan 8.280 nan 0.000 0.497 271 V N 0.657 120.592 119.914 0.035 0.000 2.307 271 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 271 V C 2.806 178.948 176.094 0.080 0.000 1.045 271 V CA 1.741 64.067 62.300 0.044 0.000 1.024 271 V CB -0.674 31.358 31.823 0.348 0.000 0.651 271 V HN 0.397 nan 8.190 nan 0.000 0.449 272 L N -0.695 120.628 121.223 0.166 0.000 2.079 272 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 272 L C 2.434 179.398 176.870 0.156 0.000 1.081 272 L CA 1.462 56.395 54.840 0.156 0.000 0.752 272 L CB -0.537 41.572 42.059 0.083 0.000 0.896 272 L HN 0.312 nan 8.230 nan 0.000 0.433 273 L N -0.819 120.453 121.223 0.081 0.000 2.127 273 L HA -0.194 4.145 4.340 -0.000 0.000 0.211 273 L C 2.246 179.174 176.870 0.097 0.000 1.089 273 L CA 1.009 55.902 54.840 0.089 0.000 0.757 273 L CB -0.278 41.799 42.059 0.030 0.000 0.899 273 L HN 0.199 nan 8.230 nan 0.000 0.434 274 S N -1.591 114.118 115.700 0.015 0.000 2.650 274 S HA -0.035 4.435 4.470 -0.000 0.000 0.219 274 S C 0.896 175.516 174.600 0.033 0.000 0.960 274 S CA 0.035 58.236 58.200 0.001 0.000 0.925 274 S CB -0.280 62.868 63.200 -0.086 0.000 0.775 274 S HN 0.365 nan 8.310 nan 0.000 0.525 275 T N 3.141 117.741 114.554 0.076 0.000 2.928 275 T HA 0.081 4.431 4.350 -0.000 0.000 0.305 275 T C -1.639 173.083 174.700 0.037 0.000 1.035 275 T CA -1.417 60.722 62.100 0.064 0.000 1.145 275 T CB 0.643 69.583 68.868 0.121 0.000 0.963 275 T HN -0.003 nan 8.240 nan 0.000 0.545 276 P HA -0.123 nan 4.420 nan 0.000 0.216 276 P C 1.276 178.565 177.300 -0.018 0.000 1.157 276 P CA 1.554 64.649 63.100 -0.008 0.000 0.880 276 P CB -0.059 31.628 31.700 -0.022 0.000 0.791 277 A N -1.242 121.557 122.820 -0.035 0.000 2.131 277 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 277 A C 1.713 179.261 177.584 -0.060 0.000 1.158 277 A CA 1.233 53.233 52.037 -0.062 0.000 0.665 277 A CB -1.327 17.610 19.000 -0.105 0.000 0.795 277 A HN 0.197 nan 8.150 nan 0.000 0.460 278 L N -0.291 120.924 121.223 -0.012 0.000 3.017 278 L HA 0.194 4.534 4.340 -0.000 0.000 0.255 278 L C 0.155 177.026 176.870 0.002 0.000 1.247 278 L CA -0.494 54.347 54.840 0.001 0.000 1.038 278 L CB 0.043 42.201 42.059 0.164 0.000 1.380 278 L HN 0.199 nan 8.230 nan 0.000 0.548 279 E N 1.882 122.073 120.200 -0.015 0.000 2.606 279 E HA 0.085 4.435 4.350 -0.000 0.000 0.248 279 E C 1.150 177.733 176.600 -0.028 0.000 1.005 279 E CA 0.800 57.194 56.400 -0.009 0.000 0.946 279 E CB 0.434 30.123 29.700 -0.018 0.000 0.928 279 E HN 0.353 nan 8.360 nan 0.000 0.494 280 A N 3.195 126.015 122.820 0.000 0.000 2.771 280 A HA -0.243 4.077 4.320 -0.000 0.000 0.294 280 A C 1.225 178.770 177.584 -0.066 0.000 1.500 280 A CA 1.017 53.049 52.037 -0.008 0.000 0.829 280 A CB -1.997 16.996 19.000 -0.012 0.000 0.998 280 A HN 0.449 nan 8.150 nan 0.000 0.526 281 V N -2.111 117.714 119.914 -0.149 0.000 2.535 281 V HA 0.095 4.215 4.120 -0.000 0.000 0.246 281 V C 1.054 176.864 176.094 -0.472 0.000 1.045 281 V CA 1.600 63.673 62.300 -0.379 0.000 1.058 281 V CB -0.372 31.075 31.823 -0.627 0.000 0.689 281 V HN 0.545 nan 8.190 nan 0.000 0.461 282 F N 0.700 120.669 119.950 0.031 0.000 2.422 282 F HA 0.497 5.024 4.527 -0.000 0.000 0.333 282 F C 0.975 176.807 175.800 0.053 0.000 1.095 282 F CA -0.970 57.057 58.000 0.045 0.000 1.038 282 F CB 0.950 39.982 39.000 0.053 0.000 1.156 282 F HN -0.066 nan 8.300 nan 0.000 0.483 283 T N -2.168 112.543 114.554 0.263 0.000 2.788 283 T HA 0.098 4.448 4.350 -0.000 0.000 0.287 283 T C 0.828 175.655 174.700 0.211 0.000 1.007 283 T CA -0.656 61.556 62.100 0.186 0.000 1.005 283 T CB 0.734 69.702 68.868 0.167 0.000 1.012 283 T HN 0.545 nan 8.240 nan 0.000 0.530 284 D N -0.052 120.467 120.400 0.198 0.000 2.178 284 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 284 D C 1.903 178.457 176.300 0.424 0.000 0.974 284 D CA 0.676 54.836 54.000 0.266 0.000 0.841 284 D CB -0.124 40.764 40.800 0.148 0.000 0.953 284 D HN 0.373 nan 8.370 nan 0.000 0.478 285 L N 1.496 122.959 121.223 0.399 0.000 2.056 285 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 285 L C 1.992 178.911 176.870 0.081 0.000 1.078 285 L CA 1.665 56.622 54.840 0.195 0.000 0.749 285 L CB -0.347 41.800 42.059 0.147 0.000 0.901 285 L HN -0.068 nan 8.230 nan 0.000 0.433 286 E N -0.544 119.739 120.200 0.138 0.000 2.072 286 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 286 E C 2.279 178.889 176.600 0.016 0.000 0.985 286 E CA 1.545 58.005 56.400 0.100 0.000 0.801 286 E CB -0.202 29.625 29.700 0.212 0.000 0.750 286 E HN 0.532 nan 8.360 nan 0.000 0.452 287 I N 0.807 121.416 120.570 0.064 0.000 2.226 287 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 287 I C 2.473 178.599 176.117 0.015 0.000 1.100 287 I CA 0.542 61.856 61.300 0.023 0.000 1.374 287 I CB -0.153 37.899 38.000 0.087 0.000 1.057 287 I HN 0.136 nan 8.210 nan 0.000 0.413 288 L N 1.282 122.522 121.223 0.029 0.000 2.012 288 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 288 L C 2.593 179.504 176.870 0.069 0.000 1.073 288 L CA 2.241 57.070 54.840 -0.019 0.000 0.748 288 L CB -0.823 41.121 42.059 -0.192 0.000 0.891 288 L HN 0.193 nan 8.230 nan 0.000 0.431 289 A N -0.382 122.455 122.820 0.028 0.000 1.883 289 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 289 A C 2.475 180.129 177.584 0.116 0.000 1.186 289 A CA 2.205 54.294 52.037 0.087 0.000 0.624 289 A CB -1.351 17.673 19.000 0.040 0.000 0.822 289 A HN 0.622 nan 8.150 nan 0.000 0.444 290 A N -0.138 122.697 122.820 0.025 0.000 1.883 290 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 290 A C 2.150 179.752 177.584 0.028 0.000 1.186 290 A CA 1.693 53.718 52.037 -0.020 0.000 0.624 290 A CB -0.639 18.288 19.000 -0.122 0.000 0.822 290 A HN 0.525 nan 8.150 nan 0.000 0.444 291 I N -2.150 118.465 120.570 0.076 0.000 2.252 291 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 291 I C 2.354 178.597 176.117 0.210 0.000 1.102 291 I CA 1.365 62.740 61.300 0.125 0.000 1.385 291 I CB -0.338 37.738 38.000 0.126 0.000 1.064 291 I HN 0.428 nan 8.210 nan 0.000 0.414 292 F N 2.026 122.065 119.950 0.149 0.000 2.146 292 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 292 F C 2.476 178.340 175.800 0.107 0.000 1.096 292 F CA 1.247 59.364 58.000 0.196 0.000 1.275 292 F CB -0.431 38.733 39.000 0.273 0.000 1.008 292 F HN -0.009 nan 8.300 nan 0.000 0.480 293 A N -0.365 122.464 122.820 0.014 0.000 1.883 293 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 293 A C 2.388 179.916 177.584 -0.092 0.000 1.186 293 A CA 2.192 54.175 52.037 -0.090 0.000 0.624 293 A CB -1.343 17.667 19.000 0.017 0.000 0.822 293 A HN 0.443 nan 8.150 nan 0.000 0.444 294 S N -0.031 115.637 115.700 -0.055 0.000 2.359 294 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 294 S C 2.326 176.933 174.600 0.013 0.000 1.035 294 S CA 1.332 59.493 58.200 -0.064 0.000 1.018 294 S CB -0.603 62.545 63.200 -0.087 0.000 0.876 294 S HN 0.848 nan 8.310 nan 0.000 0.448 295 A N 1.679 124.471 122.820 -0.046 0.000 1.940 295 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 295 A C 2.071 179.634 177.584 -0.035 0.000 1.176 295 A CA 1.715 53.722 52.037 -0.049 0.000 0.631 295 A CB -0.772 18.210 19.000 -0.030 0.000 0.814 295 A HN 0.722 nan 8.150 nan 0.000 0.446 296 I N -3.826 116.631 120.570 -0.189 0.000 3.956 296 I HA 0.087 4.257 4.170 -0.000 0.000 0.333 296 I C 1.889 177.921 176.117 -0.141 0.000 1.302 296 I CA 0.666 61.850 61.300 -0.192 0.000 1.122 296 I CB -0.542 37.193 38.000 -0.441 0.000 1.013 296 I HN 0.487 nan 8.210 nan 0.000 0.405 297 H N 1.251 120.242 119.070 -0.132 0.000 2.496 297 H HA -0.201 4.355 4.556 -0.000 0.000 0.296 297 H C 0.120 175.299 175.328 -0.248 0.000 1.107 297 H CA 1.905 57.891 56.048 -0.104 0.000 1.263 297 H CB -0.133 29.594 29.762 -0.059 0.000 1.369 297 H HN 0.443 nan 8.280 nan 0.000 0.541 298 D N 0.735 120.615 120.400 -0.867 0.000 2.562 298 D HA 0.104 4.744 4.640 -0.000 0.000 0.246 298 D C -0.057 175.745 176.300 -0.829 0.000 1.347 298 D CA -0.268 53.051 54.000 -1.134 0.000 0.800 298 D CB 0.818 41.316 40.800 -0.503 0.000 1.111 298 D HN 0.127 nan 8.370 nan 0.000 0.508 299 V N 1.640 121.057 119.914 -0.828 0.000 2.720 299 V HA -0.073 4.047 4.120 -0.000 0.000 0.307 299 V C 0.696 176.526 176.094 -0.440 0.000 1.071 299 V CA 1.080 62.687 62.300 -1.156 0.000 1.199 299 V CB 0.570 31.926 31.823 -0.777 0.000 0.900 299 V HN 0.406 nan 8.190 nan 0.000 0.494 300 D N 2.971 123.122 120.400 -0.415 0.000 2.870 300 D HA -0.222 4.418 4.640 -0.000 0.000 0.228 300 D C 0.054 176.271 176.300 -0.138 0.000 1.147 300 D CA 1.286 55.224 54.000 -0.102 0.000 0.757 300 D CB -1.440 39.435 40.800 0.124 0.000 1.091 300 D HN 0.908 nan 8.370 nan 0.000 0.429 301 H N 0.091 118.998 119.070 -0.272 0.000 2.899 301 H HA 0.180 4.736 4.556 -0.000 0.000 0.303 301 H C -1.475 173.649 175.328 -0.340 0.000 1.042 301 H CA -0.758 55.232 56.048 -0.095 0.000 1.479 301 H CB 1.301 31.055 29.762 -0.013 0.000 1.493 301 H HN 0.125 nan 8.280 nan 0.000 0.534 302 P HA 0.041 nan 4.420 nan 0.000 0.241 302 P C 0.695 178.142 177.300 0.245 0.000 1.191 302 P CA 1.308 64.492 63.100 0.140 0.000 0.771 302 P CB 0.528 32.294 31.700 0.110 0.000 0.929 303 G N -0.463 108.596 108.800 0.433 0.000 2.175 303 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 303 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 303 G C 0.075 175.067 174.900 0.154 0.000 0.982 303 G CA 0.090 45.336 45.100 0.243 0.000 0.641 303 G HN 0.548 nan 8.290 nan 0.000 0.527 304 V N -1.297 118.696 119.914 0.131 0.000 2.960 304 V HA 0.952 5.072 4.120 -0.000 0.000 0.315 304 V C 0.658 176.801 176.094 0.082 0.000 1.087 304 V CA -0.151 62.121 62.300 -0.045 0.000 0.982 304 V CB 1.535 33.164 31.823 -0.323 0.000 1.039 304 V HN 1.372 nan 8.190 nan 0.000 0.437 305 S N 1.484 117.226 115.700 0.070 0.000 2.624 305 S HA 0.260 4.730 4.470 -0.000 0.000 0.263 305 S C 0.768 175.423 174.600 0.092 0.000 1.287 305 S CA -0.145 58.102 58.200 0.078 0.000 0.990 305 S CB 0.573 63.793 63.200 0.034 0.000 0.950 305 S HN 0.789 nan 8.310 nan 0.000 0.561 306 N N 0.792 119.519 118.700 0.044 0.000 2.120 306 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 306 N C 1.741 177.281 175.510 0.049 0.000 1.024 306 N CA 1.500 54.566 53.050 0.026 0.000 0.852 306 N CB -0.780 37.713 38.487 0.010 0.000 1.003 306 N HN 0.769 nan 8.380 nan 0.000 0.424 307 Q N 0.224 120.057 119.800 0.054 0.000 2.096 307 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 307 Q C 1.862 177.898 176.000 0.059 0.000 0.982 307 Q CA 1.232 57.060 55.803 0.042 0.000 0.850 307 Q CB -0.597 28.160 28.738 0.032 0.000 0.901 307 Q HN 0.411 nan 8.270 nan 0.000 0.422 308 F N -0.184 119.750 119.950 -0.026 0.000 2.075 308 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 308 F C 1.617 177.408 175.800 -0.014 0.000 1.113 308 F CA 1.416 59.405 58.000 -0.017 0.000 1.218 308 F CB -0.210 38.785 39.000 -0.009 0.000 0.984 308 F HN 0.099 nan 8.300 nan 0.000 0.472 309 L N 0.009 121.325 121.223 0.154 0.000 2.079 309 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 309 L C 2.405 179.238 176.870 -0.062 0.000 1.081 309 L CA 1.412 56.278 54.840 0.043 0.000 0.752 309 L CB -0.681 41.415 42.059 0.062 0.000 0.896 309 L HN 0.259 nan 8.230 nan 0.000 0.433 310 I N -0.453 120.087 120.570 -0.050 0.000 2.233 310 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 310 I C 2.140 178.195 176.117 -0.103 0.000 1.093 310 I CA 0.955 62.221 61.300 -0.056 0.000 1.380 310 I CB -0.383 37.601 38.000 -0.027 0.000 1.067 310 I HN 0.307 nan 8.210 nan 0.000 0.413 311 N N 0.568 119.181 118.700 -0.144 0.000 2.223 311 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 311 N C 1.721 177.088 175.510 -0.238 0.000 1.016 311 N CA 1.946 54.892 53.050 -0.173 0.000 0.863 311 N CB -0.577 37.806 38.487 -0.174 0.000 0.983 311 N HN 0.444 nan 8.380 nan 0.000 0.429 312 T N -1.540 112.793 114.554 -0.369 0.000 3.169 312 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 312 T C 0.198 174.787 174.700 -0.186 0.000 1.111 312 T CA -0.387 61.502 62.100 -0.351 0.000 1.010 312 T CB -0.291 68.225 68.868 -0.585 0.000 0.984 312 T HN 0.061 nan 8.240 nan 0.000 0.537 313 N N 2.168 120.785 118.700 -0.139 0.000 2.725 313 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 313 N C 0.061 175.531 175.510 -0.067 0.000 1.031 313 N CA 1.057 54.056 53.050 -0.084 0.000 0.720 313 N CB -1.913 36.533 38.487 -0.068 0.000 0.930 313 N HN 0.912 nan 8.380 nan 0.000 0.543 314 S N -0.952 114.708 115.700 -0.066 0.000 2.576 314 S HA 0.142 4.612 4.470 -0.000 0.000 0.272 314 S C 1.329 175.909 174.600 -0.034 0.000 1.352 314 S CA -0.460 57.719 58.200 -0.036 0.000 1.021 314 S CB 1.689 64.881 63.200 -0.013 0.000 0.887 314 S HN 0.130 nan 8.310 nan 0.000 0.542 315 E N 0.137 120.317 120.200 -0.033 0.000 2.150 315 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 315 E C 1.722 178.286 176.600 -0.059 0.000 0.985 315 E CA 0.571 56.944 56.400 -0.045 0.000 0.814 315 E CB -0.387 29.289 29.700 -0.040 0.000 0.752 315 E HN 0.630 nan 8.360 nan 0.000 0.466 316 L N 0.670 121.862 121.223 -0.052 0.000 2.056 316 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 316 L C 2.182 179.078 176.870 0.043 0.000 1.078 316 L CA 1.738 56.559 54.840 -0.031 0.000 0.749 316 L CB -0.791 41.221 42.059 -0.078 0.000 0.901 316 L HN 0.019 nan 8.230 nan 0.000 0.433 317 A N -1.197 121.633 122.820 0.017 0.000 1.968 317 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 317 A C 2.325 179.915 177.584 0.010 0.000 1.169 317 A CA 1.529 53.585 52.037 0.031 0.000 0.638 317 A CB -0.729 18.271 19.000 -0.001 0.000 0.812 317 A HN 0.446 nan 8.150 nan 0.000 0.446 318 L N -1.248 119.958 121.223 -0.027 0.000 2.046 318 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 318 L C 2.639 179.463 176.870 -0.075 0.000 1.077 318 L CA 2.179 56.992 54.840 -0.044 0.000 0.747 318 L CB -0.221 41.807 42.059 -0.051 0.000 0.896 318 L HN 0.556 nan 8.230 nan 0.000 0.432 319 M N -0.725 118.793 119.600 -0.136 0.000 2.080 319 M HA -0.275 4.205 4.480 -0.000 0.000 0.260 319 M C 1.168 177.248 176.300 -0.367 0.000 1.068 319 M CA 2.006 57.123 55.300 -0.303 0.000 1.109 319 M CB -0.326 31.988 32.600 -0.476 0.000 1.342 319 M HN 0.188 nan 8.290 nan 0.000 0.405 320 Y N 0.996 121.285 120.300 -0.018 0.000 2.532 320 Y HA 0.306 4.856 4.550 -0.000 0.000 0.283 320 Y C 0.235 176.128 175.900 -0.011 0.000 1.181 320 Y CA -0.592 57.502 58.100 -0.010 0.000 1.256 320 Y CB -0.786 37.666 38.460 -0.013 0.000 1.112 320 Y HN 0.364 nan 8.280 nan 0.000 0.521 321 N N 1.378 120.125 118.700 0.078 0.000 2.714 321 N HA -0.251 4.489 4.740 -0.000 0.000 0.252 321 N C -0.602 174.941 175.510 0.054 0.000 1.014 321 N CA 1.383 54.462 53.050 0.049 0.000 0.735 321 N CB -1.037 37.475 38.487 0.041 0.000 0.924 321 N HN 0.516 nan 8.380 nan 0.000 0.540 322 D N -2.518 117.916 120.400 0.057 0.000 3.018 322 D HA -0.170 4.470 4.640 -0.000 0.000 0.224 322 D C -0.683 175.641 176.300 0.039 0.000 1.185 322 D CA 1.462 55.486 54.000 0.039 0.000 0.858 322 D CB -1.490 39.321 40.800 0.017 0.000 1.112 322 D HN 0.483 nan 8.370 nan 0.000 0.415 323 S N -0.208 115.528 115.700 0.059 0.000 2.461 323 S HA 0.395 4.865 4.470 -0.000 0.000 0.322 323 S C 0.473 175.077 174.600 0.006 0.000 1.063 323 S CA -0.438 57.785 58.200 0.038 0.000 1.120 323 S CB 1.844 65.074 63.200 0.049 0.000 0.968 323 S HN 0.174 nan 8.310 nan 0.000 0.467 324 S N 1.322 117.013 115.700 -0.015 0.000 3.549 324 S HA -0.148 4.322 4.470 -0.000 0.000 0.366 324 S C 1.456 175.969 174.600 -0.146 0.000 1.012 324 S CA 0.449 58.616 58.200 -0.056 0.000 1.141 324 S CB -1.771 61.398 63.200 -0.052 0.000 0.910 324 S HN 0.637 nan 8.310 nan 0.000 0.471 325 V N 0.505 120.360 119.914 -0.098 0.000 2.233 325 V HA -0.313 3.807 4.120 -0.000 0.000 0.252 325 V C 2.266 178.194 176.094 -0.277 0.000 1.063 325 V CA 2.691 64.919 62.300 -0.118 0.000 1.032 325 V CB -0.567 31.250 31.823 -0.011 0.000 0.645 325 V HN 0.676 nan 8.190 nan 0.000 0.446 326 L N -0.690 120.373 121.223 -0.267 0.000 1.994 326 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 326 L C 2.677 179.109 176.870 -0.729 0.000 1.071 326 L CA 1.656 56.202 54.840 -0.491 0.000 0.745 326 L CB -0.627 41.196 42.059 -0.393 0.000 0.892 326 L HN 0.313 nan 8.230 nan 0.000 0.431 327 E N 0.064 120.078 120.200 -0.310 0.000 2.085 327 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 327 E C 1.977 178.456 176.600 -0.201 0.000 0.994 327 E CA 1.063 57.409 56.400 -0.091 0.000 0.801 327 E CB -0.290 29.427 29.700 0.029 0.000 0.743 327 E HN 0.344 nan 8.360 nan 0.000 0.453 328 N N -0.223 118.254 118.700 -0.372 0.000 2.120 328 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 328 N C 1.809 177.057 175.510 -0.436 0.000 1.024 328 N CA 1.252 54.003 53.050 -0.499 0.000 0.852 328 N CB -0.290 37.543 38.487 -1.090 0.000 1.003 328 N HN 0.265 nan 8.380 nan 0.000 0.424 329 H N 1.023 119.725 119.070 -0.614 0.000 2.321 329 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 329 H C 1.843 177.075 175.328 -0.159 0.000 1.087 329 H CA 1.845 57.727 56.048 -0.278 0.000 1.319 329 H CB -0.221 29.384 29.762 -0.263 0.000 1.379 329 H HN 0.310 nan 8.280 nan 0.000 0.501 330 H N 0.055 119.005 119.070 -0.199 0.000 2.319 330 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 330 H C 2.713 177.917 175.328 -0.206 0.000 1.097 330 H CA 1.556 57.456 56.048 -0.247 0.000 1.285 330 H CB -0.747 28.922 29.762 -0.155 0.000 1.368 330 H HN 0.346 nan 8.280 nan 0.000 0.495 331 L N 0.204 121.435 121.223 0.013 0.000 2.012 331 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 331 L C 2.922 179.898 176.870 0.177 0.000 1.073 331 L CA 1.142 56.023 54.840 0.068 0.000 0.748 331 L CB -0.578 41.595 42.059 0.189 0.000 0.891 331 L HN 0.248 nan 8.230 nan 0.000 0.431 332 A N -0.402 122.496 122.820 0.130 0.000 1.865 332 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 332 A C 2.309 179.949 177.584 0.094 0.000 1.191 332 A CA 2.181 54.321 52.037 0.172 0.000 0.623 332 A CB -0.975 18.135 19.000 0.184 0.000 0.826 332 A HN 0.212 nan 8.150 nan 0.000 0.444 333 V N -0.110 119.748 119.914 -0.094 0.000 2.295 333 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 333 V C 2.840 178.885 176.094 -0.081 0.000 1.049 333 V CA 1.981 64.197 62.300 -0.141 0.000 1.024 333 V CB -1.573 30.069 31.823 -0.301 0.000 0.648 333 V HN 0.627 nan 8.190 nan 0.000 0.447 334 G N -0.763 107.978 108.800 -0.098 0.000 2.440 334 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 334 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 334 G C 1.450 176.432 174.900 0.137 0.000 1.154 334 G CA 0.867 45.928 45.100 -0.066 0.000 0.767 334 G HN 0.444 nan 8.290 nan 0.000 0.552 335 F N 0.911 120.987 119.950 0.211 0.000 2.163 335 F HA 0.145 4.672 4.527 -0.000 0.000 0.297 335 F C 2.495 178.393 175.800 0.163 0.000 1.094 335 F CA 1.228 59.364 58.000 0.226 0.000 1.290 335 F CB -0.275 38.819 39.000 0.156 0.000 1.017 335 F HN 0.043 nan 8.300 nan 0.000 0.483 336 K N 1.092 121.667 120.400 0.291 0.000 2.063 336 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 336 K C 1.876 178.567 176.600 0.152 0.000 1.048 336 K CA 1.511 57.902 56.287 0.174 0.000 0.928 336 K CB -0.775 31.787 32.500 0.104 0.000 0.713 336 K HN 0.266 nan 8.250 nan 0.000 0.442 337 L N 0.411 121.717 121.223 0.139 0.000 2.187 337 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 337 L C 2.166 179.221 176.870 0.308 0.000 1.100 337 L CA 0.832 55.756 54.840 0.141 0.000 0.765 337 L CB -0.417 41.652 42.059 0.017 0.000 0.904 337 L HN 0.203 nan 8.230 nan 0.000 0.437 338 L N -0.798 120.633 121.223 0.347 0.000 2.201 338 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 338 L C 2.526 179.478 176.870 0.137 0.000 1.105 338 L CA 1.017 55.977 54.840 0.200 0.000 0.775 338 L CB -0.366 41.781 42.059 0.146 0.000 0.913 338 L HN 0.349 nan 8.230 nan 0.000 0.440 339 Q N -0.185 119.698 119.800 0.139 0.000 2.291 339 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 339 Q C 0.673 176.722 176.000 0.081 0.000 0.970 339 Q CA 0.547 56.408 55.803 0.096 0.000 0.876 339 Q CB 0.069 28.860 28.738 0.088 0.000 0.935 339 Q HN 0.587 nan 8.270 nan 0.000 0.455 340 E N 1.176 121.433 120.200 0.094 0.000 2.973 340 E HA -0.054 4.296 4.350 -0.000 0.000 0.279 340 E C 0.026 176.666 176.600 0.067 0.000 1.473 340 E CA -0.396 56.051 56.400 0.078 0.000 1.251 340 E CB 0.207 29.957 29.700 0.082 0.000 1.063 340 E HN -0.050 nan 8.360 nan 0.000 0.685 341 E N 2.747 122.982 120.200 0.058 0.000 2.603 341 E HA -0.150 4.200 4.350 -0.000 0.000 0.242 341 E C -0.252 176.376 176.600 0.047 0.000 1.083 341 E CA 0.166 56.593 56.400 0.045 0.000 0.950 341 E CB -0.703 29.021 29.700 0.039 0.000 0.952 341 E HN 0.581 nan 8.360 nan 0.000 0.498 342 N N 3.294 122.016 118.700 0.036 0.000 2.693 342 N HA -0.314 4.426 4.740 -0.000 0.000 0.255 342 N C -0.241 175.290 175.510 0.036 0.000 0.975 342 N CA 1.185 54.251 53.050 0.026 0.000 0.792 342 N CB -1.867 36.632 38.487 0.019 0.000 0.931 342 N HN 0.418 nan 8.380 nan 0.000 0.541 343 C N -1.388 117.950 119.300 0.064 0.000 2.780 343 C HA 0.109 4.569 4.460 -0.000 0.000 0.267 343 C C 1.060 176.056 174.990 0.011 0.000 1.266 343 C CA 0.095 59.194 59.018 0.136 0.000 1.709 343 C CB -1.017 26.863 27.740 0.234 0.000 1.975 343 C HN 0.565 nan 8.230 nan 0.000 0.582 344 D N 1.993 122.371 120.400 -0.036 0.000 2.489 344 D HA 0.062 4.702 4.640 -0.000 0.000 0.237 344 D C 1.371 177.539 176.300 -0.220 0.000 1.212 344 D CA -0.131 53.797 54.000 -0.120 0.000 1.058 344 D CB -0.300 40.489 40.800 -0.018 0.000 1.098 344 D HN 0.603 nan 8.370 nan 0.000 0.509 345 I N -1.319 118.962 120.570 -0.482 0.000 2.850 345 I HA -0.091 4.079 4.170 -0.000 0.000 0.266 345 I C 0.538 176.340 176.117 -0.524 0.000 1.257 345 I CA 0.711 61.689 61.300 -0.537 0.000 1.465 345 I CB -0.401 37.137 38.000 -0.770 0.000 1.091 345 I HN 0.051 nan 8.210 nan 0.000 0.467 346 F N 2.040 121.881 119.950 -0.182 0.000 2.727 346 F HA 0.129 4.656 4.527 -0.000 0.000 0.302 346 F C 2.435 178.189 175.800 -0.077 0.000 1.097 346 F CA -0.166 57.740 58.000 -0.157 0.000 1.330 346 F CB -0.626 38.236 39.000 -0.231 0.000 1.084 346 F HN 0.205 nan 8.300 nan 0.000 0.578 347 Q N 0.228 120.068 119.800 0.066 0.000 2.290 347 Q HA -0.249 4.091 4.340 -0.000 0.000 0.211 347 Q C 0.407 176.447 176.000 0.067 0.000 0.991 347 Q CA 1.973 57.808 55.803 0.054 0.000 0.893 347 Q CB -0.562 28.190 28.738 0.024 0.000 0.913 347 Q HN 0.275 nan 8.270 nan 0.000 0.428 348 N N 0.429 119.183 118.700 0.089 0.000 2.321 348 N HA 0.279 5.019 4.740 -0.000 0.000 0.242 348 N C -0.752 174.835 175.510 0.128 0.000 1.141 348 N CA 0.097 53.205 53.050 0.096 0.000 0.864 348 N CB 0.568 39.112 38.487 0.095 0.000 1.100 348 N HN 0.248 nan 8.380 nan 0.000 0.510 349 L N 0.763 122.059 121.223 0.122 0.000 2.334 349 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 349 L C 1.203 178.112 176.870 0.065 0.000 1.036 349 L CA -0.756 54.155 54.840 0.118 0.000 0.807 349 L CB 1.267 43.362 42.059 0.061 0.000 1.231 349 L HN 0.057 nan 8.230 nan 0.000 0.438 350 T N -1.831 112.760 114.554 0.062 0.000 2.855 350 T HA 0.000 4.350 4.350 -0.000 0.000 0.314 350 T C 1.038 175.742 174.700 0.006 0.000 1.077 350 T CA -0.294 61.826 62.100 0.033 0.000 1.095 350 T CB 1.015 69.903 68.868 0.033 0.000 0.987 350 T HN 0.755 nan 8.240 nan 0.000 0.546 351 K N 1.129 121.528 120.400 -0.003 0.000 2.074 351 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 351 K C 2.116 178.695 176.600 -0.035 0.000 1.048 351 K CA 1.718 57.993 56.287 -0.020 0.000 0.926 351 K CB -0.177 32.313 32.500 -0.017 0.000 0.713 351 K HN 0.677 nan 8.250 nan 0.000 0.444 352 K N 0.441 120.825 120.400 -0.026 0.000 2.057 352 K HA -0.151 4.168 4.320 -0.000 0.000 0.207 352 K C 2.320 178.894 176.600 -0.045 0.000 1.049 352 K CA 1.771 58.038 56.287 -0.034 0.000 0.931 352 K CB -0.058 32.430 32.500 -0.020 0.000 0.714 352 K HN 0.263 nan 8.250 nan 0.000 0.440 353 Q N 0.385 120.167 119.800 -0.030 0.000 2.084 353 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 353 Q C 2.153 178.080 176.000 -0.122 0.000 0.978 353 Q CA 1.337 57.113 55.803 -0.045 0.000 0.844 353 Q CB -0.110 28.631 28.738 0.005 0.000 0.898 353 Q HN 0.263 nan 8.270 nan 0.000 0.426 354 R N 0.664 121.090 120.500 -0.123 0.000 2.091 354 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 354 R C 2.307 178.497 176.300 -0.182 0.000 1.136 354 R CA 1.488 57.475 56.100 -0.188 0.000 0.959 354 R CB -0.174 30.053 30.300 -0.121 0.000 0.856 354 R HN 0.361 nan 8.270 nan 0.000 0.437 355 Q N -0.053 119.670 119.800 -0.129 0.000 2.050 355 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 355 Q C 2.264 178.194 176.000 -0.117 0.000 0.980 355 Q CA 1.689 57.420 55.803 -0.121 0.000 0.840 355 Q CB 0.004 28.685 28.738 -0.095 0.000 0.898 355 Q HN 0.235 nan 8.270 nan 0.000 0.424 356 S N 1.218 116.855 115.700 -0.105 0.000 2.356 356 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 356 S C 1.912 176.474 174.600 -0.064 0.000 1.032 356 S CA 0.968 59.117 58.200 -0.084 0.000 1.005 356 S CB -0.310 62.855 63.200 -0.060 0.000 0.867 356 S HN 0.264 nan 8.310 nan 0.000 0.449 357 L N 1.775 122.919 121.223 -0.131 0.000 2.012 357 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 357 L C 2.493 179.327 176.870 -0.060 0.000 1.073 357 L CA 1.693 56.432 54.840 -0.168 0.000 0.748 357 L CB -0.285 41.512 42.059 -0.437 0.000 0.891 357 L HN 0.171 nan 8.230 nan 0.000 0.431 358 R N -0.444 119.999 120.500 -0.095 0.000 2.091 358 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 358 R C 2.455 178.784 176.300 0.048 0.000 1.136 358 R CA 1.738 57.820 56.100 -0.029 0.000 0.959 358 R CB -0.229 29.902 30.300 -0.281 0.000 0.856 358 R HN 0.304 nan 8.270 nan 0.000 0.437 359 K N 0.191 120.592 120.400 0.001 0.000 2.026 359 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 359 K C 2.174 178.854 176.600 0.134 0.000 1.048 359 K CA 1.913 58.226 56.287 0.044 0.000 0.929 359 K CB -0.082 32.416 32.500 -0.004 0.000 0.713 359 K HN 0.247 nan 8.250 nan 0.000 0.439 360 M N 0.324 120.015 119.600 0.152 0.000 2.117 360 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 360 M C 2.239 178.633 176.300 0.156 0.000 1.065 360 M CA 1.311 56.722 55.300 0.185 0.000 1.114 360 M CB -0.290 32.411 32.600 0.169 0.000 1.361 360 M HN -0.051 nan 8.290 nan 0.000 0.408 361 V N 0.866 120.897 119.914 0.196 0.000 2.287 361 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 361 V C 2.237 178.467 176.094 0.228 0.000 1.053 361 V CA 1.829 64.271 62.300 0.237 0.000 1.027 361 V CB -0.556 31.502 31.823 0.393 0.000 0.646 361 V HN 0.430 nan 8.190 nan 0.000 0.447 362 I N 0.056 120.797 120.570 0.285 0.000 2.179 362 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 362 I C 2.292 178.492 176.117 0.139 0.000 1.088 362 I CA 1.692 63.131 61.300 0.231 0.000 1.357 362 I CB -0.532 37.579 38.000 0.184 0.000 1.051 362 I HN 0.328 nan 8.210 nan 0.000 0.409 363 D N 0.888 121.364 120.400 0.126 0.000 2.144 363 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 363 D C 2.227 178.564 176.300 0.061 0.000 0.984 363 D CA 1.323 55.378 54.000 0.091 0.000 0.834 363 D CB -0.117 40.749 40.800 0.110 0.000 0.955 363 D HN 0.352 nan 8.370 nan 0.000 0.465 364 I N 0.225 120.833 120.570 0.063 0.000 2.193 364 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 364 I C 2.411 178.554 176.117 0.043 0.000 1.084 364 I CA 0.548 61.867 61.300 0.032 0.000 1.365 364 I CB -0.213 37.799 38.000 0.019 0.000 1.064 364 I HN -0.133 nan 8.210 nan 0.000 0.410 365 V N 1.226 121.181 119.914 0.069 0.000 2.392 365 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 365 V C 2.347 178.499 176.094 0.097 0.000 1.059 365 V CA 1.615 63.971 62.300 0.094 0.000 1.051 365 V CB -0.559 31.321 31.823 0.096 0.000 0.658 365 V HN 0.391 nan 8.190 nan 0.000 0.455 366 L N 0.019 121.286 121.223 0.074 0.000 2.362 366 L HA -0.072 4.268 4.340 -0.000 0.000 0.219 366 L C 2.409 179.301 176.870 0.038 0.000 1.134 366 L CA 1.083 55.954 54.840 0.052 0.000 0.807 366 L CB -0.544 41.540 42.059 0.041 0.000 0.927 366 L HN 0.380 nan 8.230 nan 0.000 0.447 367 A N -0.528 122.308 122.820 0.027 0.000 2.208 367 A HA -0.066 4.254 4.320 -0.000 0.000 0.209 367 A C 2.163 179.738 177.584 -0.014 0.000 1.161 367 A CA 1.139 53.163 52.037 -0.022 0.000 0.782 367 A CB -0.534 18.437 19.000 -0.048 0.000 0.816 367 A HN 0.455 nan 8.150 nan 0.000 0.477 368 T N -2.351 112.255 114.554 0.086 0.000 3.148 368 T HA 0.010 4.360 4.350 -0.000 0.000 0.253 368 T C 0.466 175.292 174.700 0.210 0.000 1.134 368 T CA 0.380 62.597 62.100 0.195 0.000 1.051 368 T CB -0.420 68.595 68.868 0.245 0.000 0.959 368 T HN 0.287 nan 8.240 nan 0.000 0.525 369 D N 1.230 121.708 120.400 0.130 0.000 2.401 369 D HA 0.061 4.701 4.640 -0.000 0.000 0.254 369 D C 1.198 177.577 176.300 0.130 0.000 1.192 369 D CA -0.376 53.697 54.000 0.120 0.000 0.885 369 D CB 0.697 41.537 40.800 0.066 0.000 1.147 369 D HN -0.061 nan 8.370 nan 0.000 0.478 370 M N 2.592 122.296 119.600 0.174 0.000 2.358 370 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 370 M C 1.889 178.289 176.300 0.167 0.000 1.064 370 M CA 0.878 56.301 55.300 0.204 0.000 1.093 370 M CB -1.110 31.606 32.600 0.192 0.000 1.401 370 M HN 0.545 nan 8.290 nan 0.000 0.440 371 S N -0.659 115.108 115.700 0.112 0.000 2.555 371 S HA -0.047 4.423 4.470 -0.000 0.000 0.230 371 S C 1.407 176.050 174.600 0.073 0.000 0.978 371 S CA 0.552 58.805 58.200 0.088 0.000 0.934 371 S CB -0.256 62.979 63.200 0.059 0.000 0.766 371 S HN 0.511 nan 8.310 nan 0.000 0.533 372 K N -0.311 120.126 120.400 0.062 0.000 2.358 372 K HA 0.170 4.490 4.320 -0.000 0.000 0.200 372 K C 1.275 177.864 176.600 -0.020 0.000 1.030 372 K CA 0.141 56.433 56.287 0.008 0.000 1.097 372 K CB -0.019 32.467 32.500 -0.024 0.000 0.862 372 K HN 0.470 nan 8.250 nan 0.000 0.534 373 H N 1.878 120.923 119.070 -0.042 0.000 2.290 373 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 373 H C 1.973 177.302 175.328 0.002 0.000 1.087 373 H CA 1.937 57.967 56.048 -0.028 0.000 1.291 373 H CB 0.185 30.030 29.762 0.138 0.000 1.369 373 H HN -0.059 nan 8.280 nan 0.000 0.492 374 M N 0.591 120.135 119.600 -0.093 0.000 2.082 374 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 374 M C 1.928 178.145 176.300 -0.139 0.000 1.069 374 M CA 1.397 56.618 55.300 -0.133 0.000 1.102 374 M CB -1.032 31.570 32.600 0.004 0.000 1.336 374 M HN 0.452 nan 8.290 nan 0.000 0.404 375 N N 0.414 119.060 118.700 -0.090 0.000 2.084 375 N HA -0.097 4.643 4.740 -0.000 0.000 0.190 375 N C 2.016 177.465 175.510 -0.101 0.000 1.030 375 N CA 1.051 54.056 53.050 -0.074 0.000 0.849 375 N CB -0.478 37.981 38.487 -0.047 0.000 1.012 375 N HN 0.352 nan 8.380 nan 0.000 0.423 376 L N 0.647 121.785 121.223 -0.142 0.000 2.012 376 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 376 L C 2.327 179.113 176.870 -0.140 0.000 1.073 376 L CA 0.966 55.715 54.840 -0.151 0.000 0.748 376 L CB -0.270 41.648 42.059 -0.236 0.000 0.891 376 L HN 0.137 nan 8.230 nan 0.000 0.431 377 L N -0.275 120.815 121.223 -0.220 0.000 2.093 377 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 377 L C 2.541 179.353 176.870 -0.096 0.000 1.085 377 L CA 1.970 56.704 54.840 -0.177 0.000 0.755 377 L CB -0.727 41.140 42.059 -0.320 0.000 0.904 377 L HN 0.174 nan 8.230 nan 0.000 0.435 378 A N -0.650 122.114 122.820 -0.095 0.000 1.877 378 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 378 A C 2.004 179.564 177.584 -0.040 0.000 1.186 378 A CA 1.903 53.908 52.037 -0.053 0.000 0.620 378 A CB -0.868 18.105 19.000 -0.046 0.000 0.822 378 A HN 0.526 nan 8.150 nan 0.000 0.443 379 D N -0.518 119.856 120.400 -0.044 0.000 2.178 379 D HA -0.114 4.525 4.640 -0.000 0.000 0.201 379 D C 1.801 178.085 176.300 -0.026 0.000 0.980 379 D CA 1.112 55.093 54.000 -0.032 0.000 0.842 379 D CB -0.328 40.452 40.800 -0.033 0.000 0.948 379 D HN 0.350 nan 8.370 nan 0.000 0.472 380 L N 1.149 122.357 121.223 -0.025 0.000 2.056 380 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 380 L C 1.974 178.834 176.870 -0.017 0.000 1.078 380 L CA 1.686 56.521 54.840 -0.008 0.000 0.749 380 L CB -0.179 41.890 42.059 0.017 0.000 0.901 380 L HN -0.173 nan 8.230 nan 0.000 0.433 381 K N -1.352 119.037 120.400 -0.018 0.000 2.057 381 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 381 K C 1.874 178.461 176.600 -0.021 0.000 1.049 381 K CA 1.825 58.102 56.287 -0.016 0.000 0.931 381 K CB -0.368 32.126 32.500 -0.010 0.000 0.714 381 K HN 0.343 nan 8.250 nan 0.000 0.440 382 T N 1.483 116.024 114.554 -0.021 0.000 2.803 382 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 382 T C 1.659 176.343 174.700 -0.027 0.000 1.052 382 T CA 1.316 63.403 62.100 -0.022 0.000 1.136 382 T CB -0.061 68.796 68.868 -0.020 0.000 0.864 382 T HN 0.262 nan 8.240 nan 0.000 0.467 383 M N 0.580 120.161 119.600 -0.030 0.000 2.388 383 M HA 0.021 4.501 4.480 -0.000 0.000 0.265 383 M C 1.872 178.141 176.300 -0.052 0.000 1.088 383 M CA 0.867 56.144 55.300 -0.039 0.000 1.134 383 M CB 0.017 32.595 32.600 -0.037 0.000 1.384 383 M HN 0.043 nan 8.290 nan 0.000 0.447 384 V N 0.859 120.742 119.914 -0.052 0.000 2.515 384 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 384 V C 0.816 176.876 176.094 -0.056 0.000 1.058 384 V CA 1.285 63.546 62.300 -0.064 0.000 1.064 384 V CB -0.794 30.995 31.823 -0.056 0.000 0.675 384 V HN 0.498 nan 8.190 nan 0.000 0.461 385 E N -0.083 120.091 120.200 -0.043 0.000 2.342 385 E HA 0.326 4.676 4.350 -0.000 0.000 0.257 385 E C 1.064 177.640 176.600 -0.040 0.000 1.150 385 E CA 0.648 57.024 56.400 -0.039 0.000 0.926 385 E CB 0.376 30.059 29.700 -0.029 0.000 1.074 385 E HN 0.381 nan 8.360 nan 0.000 0.449 386 T N -1.579 112.953 114.554 -0.037 0.000 4.386 386 T HA -0.294 4.056 4.350 -0.000 0.000 0.320 386 T C 0.073 174.747 174.700 -0.044 0.000 0.916 386 T CA 1.451 63.529 62.100 -0.036 0.000 2.028 386 T CB -1.432 67.418 68.868 -0.030 0.000 1.935 386 T HN 0.508 nan 8.240 nan 0.000 0.894 387 K N 1.568 121.937 120.400 -0.052 0.000 2.383 387 K HA 0.222 4.542 4.320 -0.000 0.000 0.286 387 K C -0.097 176.467 176.600 -0.060 0.000 1.051 387 K CA -0.268 55.981 56.287 -0.063 0.000 0.974 387 K CB 0.365 32.819 32.500 -0.075 0.000 0.968 387 K HN 0.527 nan 8.250 nan 0.000 0.475 388 K N 3.671 124.035 120.400 -0.061 0.000 2.281 388 K HA 0.267 4.587 4.320 -0.000 0.000 0.272 388 K C -0.812 175.751 176.600 -0.063 0.000 1.048 388 K CA -0.676 55.578 56.287 -0.056 0.000 0.898 388 K CB 1.645 34.115 32.500 -0.050 0.000 1.128 388 K HN 0.252 nan 8.250 nan 0.000 0.460 389 V N 1.975 121.855 119.914 -0.057 0.000 2.715 389 V HA 0.272 4.392 4.120 -0.000 0.000 0.310 389 V C 0.481 176.546 176.094 -0.048 0.000 1.054 389 V CA -0.973 61.292 62.300 -0.058 0.000 0.928 389 V CB 1.905 33.694 31.823 -0.056 0.000 1.007 389 V HN 0.882 nan 8.190 nan 0.000 0.437 390 T N 0.036 114.561 114.554 -0.048 0.000 2.868 390 T HA 0.182 4.532 4.350 -0.000 0.000 0.292 390 T C 1.504 176.184 174.700 -0.033 0.000 1.028 390 T CA 0.187 62.264 62.100 -0.039 0.000 1.059 390 T CB 1.186 70.030 68.868 -0.040 0.000 0.991 390 T HN 0.934 nan 8.240 nan 0.000 0.531 391 S N 2.006 117.689 115.700 -0.028 0.000 2.381 391 S HA -0.277 4.193 4.470 -0.000 0.000 0.230 391 S C 2.251 176.838 174.600 -0.022 0.000 1.052 391 S CA 1.858 60.044 58.200 -0.023 0.000 1.068 391 S CB -1.682 61.507 63.200 -0.020 0.000 0.918 391 S HN 1.095 nan 8.310 nan 0.000 0.448 392 S N 1.392 117.079 115.700 -0.022 0.000 2.370 392 S HA 0.215 4.685 4.470 -0.000 0.000 0.226 392 S C 1.851 176.438 174.600 -0.021 0.000 1.033 392 S CA 1.310 59.498 58.200 -0.020 0.000 1.011 392 S CB -1.097 62.090 63.200 -0.022 0.000 0.852 392 S HN 1.646 nan 8.310 nan 0.000 0.457 393 G N -0.400 108.384 108.800 -0.028 0.000 2.613 393 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.199 393 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.199 393 G C -0.083 174.791 174.900 -0.042 0.000 0.991 393 G CA -0.199 44.884 45.100 -0.029 0.000 0.756 393 G HN 0.557 nan 8.290 nan 0.000 0.515 394 V N 2.709 122.594 119.914 -0.047 0.000 2.686 394 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 394 V C 1.371 177.418 176.094 -0.078 0.000 1.055 394 V CA -0.324 61.938 62.300 -0.062 0.000 1.050 394 V CB 1.422 33.210 31.823 -0.059 0.000 0.984 394 V HN 0.324 nan 8.190 nan 0.000 0.482 395 L N 4.503 125.665 121.223 -0.101 0.000 2.464 395 L HA 0.316 4.656 4.340 -0.000 0.000 0.264 395 L C -0.242 176.555 176.870 -0.120 0.000 1.199 395 L CA -0.130 54.641 54.840 -0.116 0.000 0.818 395 L CB 0.432 42.404 42.059 -0.144 0.000 1.102 395 L HN 0.453 nan 8.230 nan 0.000 0.473 396 L N 4.080 125.238 121.223 -0.108 0.000 2.353 396 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 396 L C -0.829 175.980 176.870 -0.102 0.000 1.003 396 L CA -0.111 54.669 54.840 -0.099 0.000 0.862 396 L CB 1.037 43.053 42.059 -0.072 0.000 1.221 396 L HN 0.413 nan 8.230 nan 0.000 0.430 397 L N 3.779 124.925 121.223 -0.130 0.000 2.301 397 L HA 0.263 4.603 4.340 -0.000 0.000 0.278 397 L C 0.883 177.704 176.870 -0.081 0.000 1.022 397 L CA -0.502 54.270 54.840 -0.114 0.000 0.854 397 L CB 1.118 43.076 42.059 -0.167 0.000 1.226 397 L HN 0.616 nan 8.230 nan 0.000 0.429 398 D N 2.477 122.848 120.400 -0.048 0.000 2.077 398 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 398 D C 0.422 176.725 176.300 0.004 0.000 0.983 398 D CA 0.841 54.827 54.000 -0.023 0.000 0.841 398 D CB -0.147 40.644 40.800 -0.016 0.000 0.992 398 D HN 0.532 nan 8.370 nan 0.000 0.450 399 N N -0.291 118.421 118.700 0.020 0.000 2.413 399 N HA -0.073 4.667 4.740 -0.000 0.000 0.266 399 N C 0.919 176.488 175.510 0.099 0.000 1.238 399 N CA -0.608 52.481 53.050 0.065 0.000 0.972 399 N CB 0.987 39.514 38.487 0.066 0.000 1.210 399 N HN 0.162 nan 8.380 nan 0.000 0.547 400 Y N 1.003 121.318 120.300 0.025 0.000 2.133 400 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 400 Y C 2.799 178.730 175.900 0.051 0.000 1.134 400 Y CA 2.856 60.983 58.100 0.045 0.000 1.133 400 Y CB -0.729 37.754 38.460 0.037 0.000 0.987 400 Y HN 0.699 nan 8.280 nan 0.000 0.502 401 S N -0.476 115.231 115.700 0.011 0.000 2.440 401 S HA -0.230 4.240 4.470 -0.000 0.000 0.240 401 S C 1.564 176.093 174.600 -0.119 0.000 1.014 401 S CA 1.888 60.028 58.200 -0.101 0.000 0.980 401 S CB -0.621 62.609 63.200 0.050 0.000 0.775 401 S HN 0.612 nan 8.310 nan 0.000 0.499 402 D N 1.016 121.374 120.400 -0.070 0.000 2.162 402 D HA 0.139 4.779 4.640 -0.000 0.000 0.205 402 D C 2.448 178.727 176.300 -0.036 0.000 0.964 402 D CA 0.782 54.755 54.000 -0.045 0.000 0.847 402 D CB -0.126 40.656 40.800 -0.030 0.000 0.988 402 D HN 0.405 nan 8.370 nan 0.000 0.480 403 R N -0.006 120.471 120.500 -0.038 0.000 2.073 403 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 403 R C 2.132 178.468 176.300 0.060 0.000 1.120 403 R CA 0.520 56.681 56.100 0.102 0.000 0.967 403 R CB -0.281 30.109 30.300 0.149 0.000 0.862 403 R HN 0.167 nan 8.270 nan 0.000 0.436 404 I N 1.410 121.819 120.570 -0.267 0.000 2.493 404 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 404 I C 2.324 178.355 176.117 -0.144 0.000 1.160 404 I CA 1.415 62.522 61.300 -0.321 0.000 1.445 404 I CB -0.169 37.372 38.000 -0.765 0.000 1.086 404 I HN 0.138 nan 8.210 nan 0.000 0.433 405 Q N -0.516 119.221 119.800 -0.105 0.000 2.079 405 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 405 Q C 2.191 178.211 176.000 0.032 0.000 0.974 405 Q CA 1.864 57.644 55.803 -0.039 0.000 0.840 405 Q CB 0.083 28.801 28.738 -0.033 0.000 0.898 405 Q HN 0.433 nan 8.270 nan 0.000 0.430 406 V N 0.858 120.830 119.914 0.096 0.000 2.358 406 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 406 V C 2.240 178.447 176.094 0.188 0.000 1.047 406 V CA 1.358 63.791 62.300 0.222 0.000 1.035 406 V CB -0.462 31.560 31.823 0.332 0.000 0.658 406 V HN 0.395 nan 8.190 nan 0.000 0.452 407 L N -0.635 120.617 121.223 0.049 0.000 2.083 407 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 407 L C 2.675 179.502 176.870 -0.072 0.000 1.083 407 L CA 1.583 56.356 54.840 -0.110 0.000 0.752 407 L CB -0.542 41.397 42.059 -0.201 0.000 0.899 407 L HN 0.389 nan 8.230 nan 0.000 0.433 408 Q N -0.174 119.602 119.800 -0.039 0.000 1.993 408 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 408 Q C 2.092 178.072 176.000 -0.033 0.000 0.984 408 Q CA 1.585 57.365 55.803 -0.039 0.000 0.837 408 Q CB -0.096 28.617 28.738 -0.041 0.000 0.902 408 Q HN 0.487 nan 8.270 nan 0.000 0.423 409 N N 0.306 119.006 118.700 -0.000 0.000 2.205 409 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 409 N C 1.723 177.119 175.510 -0.190 0.000 1.015 409 N CA 1.062 54.115 53.050 0.006 0.000 0.862 409 N CB -0.146 38.415 38.487 0.122 0.000 0.986 409 N HN 0.308 nan 8.380 nan 0.000 0.429 410 M N 0.770 120.227 119.600 -0.239 0.000 2.067 410 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 410 M C 1.831 177.887 176.300 -0.407 0.000 1.069 410 M CA 1.447 56.407 55.300 -0.568 0.000 1.117 410 M CB -0.017 32.412 32.600 -0.285 0.000 1.334 410 M HN -0.149 nan 8.290 nan 0.000 0.407 411 V N -0.082 119.698 119.914 -0.224 0.000 2.594 411 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 411 V C 2.307 178.304 176.094 -0.162 0.000 1.069 411 V CA 2.169 64.355 62.300 -0.189 0.000 1.082 411 V CB -1.355 30.383 31.823 -0.141 0.000 0.680 411 V HN 0.609 nan 8.190 nan 0.000 0.469 412 H N -0.521 118.415 119.070 -0.224 0.000 2.357 412 H HA -0.151 4.405 4.556 -0.000 0.000 0.301 412 H C 2.236 177.430 175.328 -0.224 0.000 1.082 412 H CA 2.143 58.093 56.048 -0.164 0.000 1.342 412 H CB -0.480 29.218 29.762 -0.106 0.000 1.389 412 H HN 0.402 nan 8.280 nan 0.000 0.511 413 C N 0.274 119.300 119.300 -0.456 0.000 2.446 413 C HA 0.033 4.493 4.460 -0.000 0.000 0.277 413 C C 3.093 177.961 174.990 -0.203 0.000 1.275 413 C CA 0.941 59.530 59.018 -0.715 0.000 1.727 413 C CB -1.271 25.573 27.740 -1.493 0.000 2.010 413 C HN 0.777 nan 8.230 nan 0.000 0.486 414 A N 0.416 123.123 122.820 -0.188 0.000 1.902 414 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 414 A C 1.853 179.364 177.584 -0.122 0.000 1.181 414 A CA 2.349 54.352 52.037 -0.057 0.000 0.623 414 A CB -0.752 18.165 19.000 -0.139 0.000 0.818 414 A HN 0.558 nan 8.150 nan 0.000 0.443 415 D N -0.639 119.650 120.400 -0.185 0.000 2.218 415 D HA -0.044 4.596 4.640 -0.000 0.000 0.204 415 D C 0.912 177.217 176.300 0.007 0.000 0.976 415 D CA 0.793 54.718 54.000 -0.124 0.000 0.853 415 D CB -0.093 40.634 40.800 -0.122 0.000 0.939 415 D HN 0.389 nan 8.370 nan 0.000 0.481 416 L N 0.306 121.504 121.223 -0.041 0.000 3.108 416 L HA 0.232 4.572 4.340 -0.000 0.000 0.251 416 L C 1.140 178.128 176.870 0.196 0.000 1.315 416 L CA -0.120 54.750 54.840 0.050 0.000 1.048 416 L CB 0.488 42.481 42.059 -0.110 0.000 1.432 416 L HN -0.015 nan 8.230 nan 0.000 0.543 417 S N -3.289 112.488 115.700 0.127 0.000 2.535 417 S HA 0.019 4.489 4.470 -0.000 0.000 0.214 417 S C 1.162 175.675 174.600 -0.144 0.000 0.980 417 S CA -0.174 58.099 58.200 0.122 0.000 0.907 417 S CB -0.185 63.112 63.200 0.161 0.000 0.790 417 S HN 0.511 nan 8.310 nan 0.000 0.510 418 N N 3.100 121.692 118.700 -0.181 0.000 2.036 418 N HA -0.076 4.664 4.740 -0.000 0.000 0.195 418 N C -1.324 173.926 175.510 -0.432 0.000 1.037 418 N CA 1.630 54.556 53.050 -0.206 0.000 0.855 418 N CB -1.013 37.426 38.487 -0.081 0.000 1.033 418 N HN 0.405 nan 8.380 nan 0.000 0.423 419 P HA -0.090 nan 4.420 nan 0.000 0.228 419 P C 0.941 177.854 177.300 -0.644 0.000 1.151 419 P CA 1.224 63.515 63.100 -1.348 0.000 0.770 419 P CB -0.086 31.196 31.700 -0.698 0.000 0.786 420 T N -5.570 108.728 114.554 -0.428 0.000 3.086 420 T HA 0.159 4.508 4.350 -0.000 0.000 0.250 420 T C 0.847 175.539 174.700 -0.014 0.000 1.074 420 T CA -0.117 61.804 62.100 -0.298 0.000 0.988 420 T CB -0.156 68.354 68.868 -0.597 0.000 0.988 420 T HN -0.150 nan 8.240 nan 0.000 0.530 421 K N 1.987 122.346 120.400 -0.069 0.000 2.098 421 K HA 0.459 4.779 4.320 -0.000 0.000 0.244 421 K C -2.799 173.826 176.600 0.042 0.000 1.014 421 K CA -2.684 53.585 56.287 -0.030 0.000 0.917 421 K CB 0.109 32.540 32.500 -0.115 0.000 1.072 421 K HN 0.023 nan 8.250 nan 0.000 0.477 422 P HA -0.058 nan 4.420 nan 0.000 0.264 422 P C 0.921 178.242 177.300 0.035 0.000 1.183 422 P CA -0.021 63.095 63.100 0.027 0.000 0.763 422 P CB 0.396 32.098 31.700 0.005 0.000 0.807 423 L N 3.864 125.078 121.223 -0.015 0.000 2.064 423 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 423 L C 2.284 179.065 176.870 -0.147 0.000 1.077 423 L CA 1.990 56.768 54.840 -0.104 0.000 0.766 423 L CB -1.051 40.785 42.059 -0.372 0.000 0.890 423 L HN 0.477 nan 8.230 nan 0.000 0.435 424 Q N -0.962 118.755 119.800 -0.139 0.000 2.096 424 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 424 Q C 2.250 178.192 176.000 -0.097 0.000 0.982 424 Q CA 2.174 57.898 55.803 -0.132 0.000 0.850 424 Q CB -0.134 28.557 28.738 -0.078 0.000 0.901 424 Q HN 0.631 nan 8.270 nan 0.000 0.422 425 L N -0.567 120.636 121.223 -0.034 0.000 2.007 425 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 425 L C 2.513 179.507 176.870 0.206 0.000 1.073 425 L CA 1.208 56.061 54.840 0.022 0.000 0.744 425 L CB -0.896 41.186 42.059 0.038 0.000 0.898 425 L HN 0.304 nan 8.230 nan 0.000 0.435 426 Y N 1.712 122.108 120.300 0.160 0.000 2.062 426 Y HA -0.336 4.214 4.550 -0.000 0.000 0.276 426 Y C 2.720 178.765 175.900 0.242 0.000 1.189 426 Y CA 1.658 59.924 58.100 0.275 0.000 1.130 426 Y CB -0.602 37.967 38.460 0.182 0.000 0.959 426 Y HN 0.074 nan 8.280 nan 0.000 0.499 427 R N -0.196 120.323 120.500 0.032 0.000 2.105 427 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 427 R C 2.315 178.588 176.300 -0.044 0.000 1.135 427 R CA 1.801 57.852 56.100 -0.082 0.000 0.967 427 R CB -0.406 29.764 30.300 -0.217 0.000 0.861 427 R HN 0.554 nan 8.270 nan 0.000 0.442 428 Q N -0.590 119.128 119.800 -0.136 0.000 2.079 428 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 428 Q C 1.871 177.776 176.000 -0.159 0.000 0.974 428 Q CA 1.540 57.137 55.803 -0.344 0.000 0.840 428 Q CB -0.135 28.093 28.738 -0.850 0.000 0.898 428 Q HN 0.474 nan 8.270 nan 0.000 0.430 429 W N 0.615 122.008 121.300 0.154 0.000 2.355 429 W HA -0.167 4.493 4.660 -0.000 0.000 0.309 429 W C 2.512 179.105 176.519 0.123 0.000 1.206 429 W CA 1.124 58.622 57.345 0.256 0.000 1.284 429 W CB -0.375 29.294 29.460 0.349 0.000 1.145 429 W HN 0.076 nan 8.180 nan 0.000 0.502 430 T N 0.099 114.828 114.554 0.293 0.000 2.759 430 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 430 T C 1.034 175.705 174.700 -0.048 0.000 1.042 430 T CA 1.826 63.950 62.100 0.041 0.000 1.140 430 T CB -0.511 68.337 68.868 -0.033 0.000 0.864 430 T HN 0.073 nan 8.240 nan 0.000 0.455 431 D N 0.812 121.206 120.400 -0.009 0.000 2.117 431 D HA -0.025 4.615 4.640 -0.000 0.000 0.197 431 D C 2.416 178.673 176.300 -0.073 0.000 0.987 431 D CA 0.956 54.927 54.000 -0.047 0.000 0.829 431 D CB -0.213 40.552 40.800 -0.058 0.000 0.961 431 D HN 0.331 nan 8.370 nan 0.000 0.460 432 R N -0.037 120.458 120.500 -0.007 0.000 2.081 432 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 432 R C 2.313 178.571 176.300 -0.070 0.000 1.131 432 R CA 0.555 56.676 56.100 0.034 0.000 0.960 432 R CB -0.335 30.084 30.300 0.198 0.000 0.856 432 R HN 0.121 nan 8.270 nan 0.000 0.436 433 I N 0.480 120.936 120.570 -0.190 0.000 2.286 433 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 433 I C 1.770 177.305 176.117 -0.969 0.000 1.115 433 I CA 1.564 62.411 61.300 -0.756 0.000 1.392 433 I CB 0.015 37.331 38.000 -1.139 0.000 1.065 433 I HN 0.130 nan 8.210 nan 0.000 0.418 434 M N -0.505 118.676 119.600 -0.698 0.000 2.254 434 M HA -0.142 4.338 4.480 -0.000 0.000 0.265 434 M C 2.182 178.028 176.300 -0.757 0.000 1.066 434 M CA 1.281 56.091 55.300 -0.817 0.000 1.123 434 M CB -1.424 30.831 32.600 -0.576 0.000 1.388 434 M HN 0.362 nan 8.290 nan 0.000 0.425 435 E N 0.299 120.293 120.200 -0.343 0.000 2.204 435 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 435 E C 1.842 178.397 176.600 -0.075 0.000 0.989 435 E CA 1.002 57.339 56.400 -0.106 0.000 0.824 435 E CB 0.205 29.887 29.700 -0.029 0.000 0.756 435 E HN 0.594 nan 8.360 nan 0.000 0.477 436 E N -0.832 119.275 120.200 -0.156 0.000 2.140 436 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 436 E C 1.661 178.307 176.600 0.076 0.000 0.973 436 E CA 0.170 56.553 56.400 -0.029 0.000 0.829 436 E CB 0.043 29.728 29.700 -0.024 0.000 0.781 436 E HN 0.180 nan 8.360 nan 0.000 0.466 437 F N 0.453 120.258 119.950 -0.243 0.000 2.134 437 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 437 F C 1.972 177.711 175.800 -0.100 0.000 1.097 437 F CA 0.825 58.685 58.000 -0.233 0.000 1.264 437 F CB -0.940 37.836 39.000 -0.374 0.000 1.001 437 F HN 0.106 nan 8.300 nan 0.000 0.479 438 F N 0.036 120.070 119.950 0.140 0.000 2.134 438 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 438 F C -0.227 175.575 175.800 0.004 0.000 1.097 438 F CA 0.710 58.732 58.000 0.036 0.000 1.264 438 F CB -2.693 36.305 39.000 -0.003 0.000 1.001 438 F HN 0.007 nan 8.300 nan 0.000 0.479 439 P HA -0.179 nan 4.420 nan 0.000 0.220 439 P C 1.684 178.997 177.300 0.022 0.000 1.148 439 P CA 1.471 64.624 63.100 0.089 0.000 0.803 439 P CB -0.154 31.587 31.700 0.068 0.000 0.782 440 Q N -0.417 119.379 119.800 -0.007 0.000 2.083 440 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 440 Q C 2.169 178.145 176.000 -0.040 0.000 0.969 440 Q CA 1.798 57.508 55.803 -0.155 0.000 0.838 440 Q CB -0.958 27.665 28.738 -0.192 0.000 0.900 440 Q HN 0.148 nan 8.270 nan 0.000 0.436 441 G N 0.652 109.485 108.800 0.055 0.000 2.422 441 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 441 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 441 G C 0.946 175.892 174.900 0.077 0.000 1.146 441 G CA 1.051 46.204 45.100 0.088 0.000 0.769 441 G HN 0.370 nan 8.290 nan 0.000 0.547 442 D N 0.389 120.828 120.400 0.065 0.000 2.097 442 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 442 D C 2.671 179.016 176.300 0.074 0.000 0.984 442 D CA 0.433 54.466 54.000 0.055 0.000 0.826 442 D CB -0.207 40.620 40.800 0.046 0.000 0.973 442 D HN 0.071 nan 8.370 nan 0.000 0.460 443 R N 0.929 121.470 120.500 0.067 0.000 2.103 443 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 443 R C 2.089 178.512 176.300 0.205 0.000 1.142 443 R CA 1.002 57.170 56.100 0.114 0.000 0.960 443 R CB -0.467 29.853 30.300 0.032 0.000 0.858 443 R HN 0.482 nan 8.270 nan 0.000 0.439 444 E N -0.233 120.098 120.200 0.219 0.000 2.152 444 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 444 E C 2.147 178.824 176.600 0.128 0.000 0.983 444 E CA 0.471 57.006 56.400 0.225 0.000 0.818 444 E CB -0.117 29.712 29.700 0.214 0.000 0.758 444 E HN 0.234 nan 8.360 nan 0.000 0.467 445 R N 1.170 121.732 120.500 0.104 0.000 2.075 445 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 445 R C 1.937 178.281 176.300 0.073 0.000 1.126 445 R CA 1.414 57.562 56.100 0.081 0.000 0.963 445 R CB 0.112 30.459 30.300 0.079 0.000 0.858 445 R HN 0.177 nan 8.270 nan 0.000 0.435 446 E N -0.196 120.052 120.200 0.080 0.000 2.031 446 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 446 E C 2.025 178.663 176.600 0.063 0.000 0.994 446 E CA 0.862 57.303 56.400 0.069 0.000 0.800 446 E CB -0.058 29.687 29.700 0.075 0.000 0.752 446 E HN 0.166 nan 8.360 nan 0.000 0.447 447 R N -0.338 120.210 120.500 0.079 0.000 2.200 447 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 447 R C 1.507 177.828 176.300 0.035 0.000 1.127 447 R CA 1.087 57.220 56.100 0.055 0.000 0.989 447 R CB -0.482 29.852 30.300 0.056 0.000 0.869 447 R HN 0.470 nan 8.270 nan 0.000 0.459 448 G N 0.316 109.142 108.800 0.043 0.000 2.157 448 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 448 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 448 G C 0.218 175.134 174.900 0.027 0.000 0.979 448 G CA 0.416 45.535 45.100 0.031 0.000 0.650 448 G HN 0.225 nan 8.290 nan 0.000 0.529 449 M N 0.284 119.905 119.600 0.035 0.000 2.202 449 M HA 0.436 4.916 4.480 -0.000 0.000 0.316 449 M C 0.748 177.071 176.300 0.038 0.000 1.138 449 M CA -0.382 54.934 55.300 0.027 0.000 1.151 449 M CB 0.458 33.075 32.600 0.027 0.000 1.422 449 M HN 0.262 nan 8.290 nan 0.000 0.471 450 E N 2.025 122.242 120.200 0.028 0.000 2.415 450 E HA 0.062 4.412 4.350 -0.000 0.000 0.260 450 E C -0.979 175.648 176.600 0.045 0.000 1.016 450 E CA -0.150 56.268 56.400 0.030 0.000 0.924 450 E CB 0.286 29.997 29.700 0.018 0.000 0.961 450 E HN 0.307 nan 8.360 nan 0.000 0.459 451 I N 4.481 125.081 120.570 0.050 0.000 2.587 451 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 451 I C 0.423 176.565 176.117 0.043 0.000 1.134 451 I CA 0.166 61.502 61.300 0.059 0.000 1.410 451 I CB -0.047 37.990 38.000 0.062 0.000 1.392 451 I HN 0.516 nan 8.210 nan 0.000 0.545 452 S N 8.884 124.606 115.700 0.037 0.000 2.566 452 S HA 0.115 4.585 4.470 -0.000 0.000 0.280 452 S C -1.914 172.675 174.600 -0.018 0.000 1.343 452 S CA -0.598 57.600 58.200 -0.004 0.000 1.036 452 S CB 0.099 63.275 63.200 -0.040 0.000 0.866 452 S HN 0.508 nan 8.310 nan 0.000 0.526 453 P HA 0.061 nan 4.420 nan 0.000 0.269 453 P C 0.496 177.769 177.300 -0.045 0.000 1.209 453 P CA 0.206 63.296 63.100 -0.017 0.000 0.776 453 P CB 0.398 32.088 31.700 -0.017 0.000 0.876 454 M N -0.650 118.970 119.600 0.034 0.000 2.884 454 M HA -0.249 4.231 4.480 -0.000 0.000 0.174 454 M C 0.986 177.375 176.300 0.149 0.000 0.656 454 M CA 1.597 56.949 55.300 0.086 0.000 0.665 454 M CB -2.509 30.105 32.600 0.024 0.000 2.408 454 M HN 0.346 nan 8.290 nan 0.000 0.274 455 C N 0.638 119.971 119.300 0.054 0.000 2.576 455 C HA 0.100 4.560 4.460 -0.000 0.000 0.267 455 C C 0.924 176.102 174.990 0.313 0.000 1.364 455 C CA 0.148 59.252 59.018 0.144 0.000 1.723 455 C CB -1.115 26.610 27.740 -0.024 0.000 1.778 455 C HN 0.430 nan 8.230 nan 0.000 0.572 456 D N 1.285 121.824 120.400 0.231 0.000 2.393 456 D HA 0.058 4.698 4.640 -0.000 0.000 0.232 456 D C 1.381 177.654 176.300 -0.046 0.000 1.192 456 D CA 0.099 54.162 54.000 0.105 0.000 0.882 456 D CB 0.376 41.219 40.800 0.072 0.000 1.038 456 D HN 0.223 nan 8.370 nan 0.000 0.499 457 K N 2.965 123.125 120.400 -0.400 0.000 2.127 457 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 457 K C 0.650 176.807 176.600 -0.738 0.000 1.047 457 K CA 1.270 56.889 56.287 -1.114 0.000 0.927 457 K CB 0.026 31.909 32.500 -1.028 0.000 0.716 457 K HN 0.596 nan 8.250 nan 0.000 0.450 458 H N -0.789 118.157 119.070 -0.206 0.000 2.539 458 H HA 0.148 4.704 4.556 -0.000 0.000 0.269 458 H C 0.303 175.594 175.328 -0.060 0.000 0.980 458 H CA 0.345 56.321 56.048 -0.121 0.000 1.152 458 H CB 0.410 30.126 29.762 -0.076 0.000 1.407 458 H HN 0.239 nan 8.280 nan 0.000 0.564 459 N N 0.357 119.080 118.700 0.038 0.000 2.471 459 N HA 0.208 4.948 4.740 -0.000 0.000 0.270 459 N C -0.445 175.115 175.510 0.083 0.000 1.490 459 N CA 0.014 53.102 53.050 0.063 0.000 0.850 459 N CB 1.429 39.958 38.487 0.070 0.000 1.411 459 N HN 0.092 nan 8.380 nan 0.000 0.488 460 A N 0.254 123.135 122.820 0.101 0.000 2.304 460 A HA 0.664 4.984 4.320 -0.000 0.000 0.301 460 A C 0.296 177.967 177.584 0.144 0.000 1.132 460 A CA -0.178 51.970 52.037 0.186 0.000 0.819 460 A CB 0.627 19.869 19.000 0.403 0.000 1.094 460 A HN 0.072 nan 8.150 nan 0.000 0.492 461 S N 1.659 117.440 115.700 0.135 0.000 2.062 461 S HA 0.222 4.692 4.470 -0.000 0.000 0.163 461 S C 1.173 175.837 174.600 0.107 0.000 1.612 461 S CA -0.470 57.794 58.200 0.107 0.000 1.251 461 S CB 0.479 63.732 63.200 0.088 0.000 1.174 461 S HN 0.539 nan 8.310 nan 0.000 0.428 462 V N 1.629 121.618 119.914 0.125 0.000 2.280 462 V HA -0.341 3.779 4.120 -0.000 0.000 0.258 462 V C 2.347 178.475 176.094 0.057 0.000 1.081 462 V CA 2.231 64.585 62.300 0.090 0.000 1.070 462 V CB -0.633 31.263 31.823 0.122 0.000 0.666 462 V HN 0.520 nan 8.190 nan 0.000 0.450 463 E N 0.009 120.286 120.200 0.128 0.000 2.031 463 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 463 E C 2.215 178.874 176.600 0.098 0.000 0.994 463 E CA 1.328 57.840 56.400 0.187 0.000 0.800 463 E CB -0.360 29.454 29.700 0.189 0.000 0.752 463 E HN 0.597 nan 8.360 nan 0.000 0.447 464 K N 0.309 120.763 120.400 0.090 0.000 2.063 464 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 464 K C 2.371 179.027 176.600 0.093 0.000 1.048 464 K CA 1.443 57.783 56.287 0.089 0.000 0.928 464 K CB -0.230 32.324 32.500 0.089 0.000 0.713 464 K HN -0.040 nan 8.250 nan 0.000 0.442 465 S N 1.018 116.766 115.700 0.081 0.000 2.370 465 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 465 S C 1.930 176.586 174.600 0.093 0.000 1.033 465 S CA 1.197 59.452 58.200 0.092 0.000 1.011 465 S CB -0.163 63.074 63.200 0.061 0.000 0.852 465 S HN 0.268 nan 8.310 nan 0.000 0.457 466 Q N 0.648 120.436 119.800 -0.020 0.000 2.079 466 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 466 Q C 2.487 178.552 176.000 0.109 0.000 0.974 466 Q CA 1.001 56.787 55.803 -0.029 0.000 0.840 466 Q CB -0.952 27.452 28.738 -0.556 0.000 0.898 466 Q HN 0.455 nan 8.270 nan 0.000 0.430 467 V N 0.510 120.470 119.914 0.078 0.000 2.332 467 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 467 V C 2.301 178.402 176.094 0.012 0.000 1.055 467 V CA 1.976 64.324 62.300 0.080 0.000 1.038 467 V CB -1.265 30.605 31.823 0.078 0.000 0.651 467 V HN 0.439 nan 8.190 nan 0.000 0.450 468 G N -0.873 107.971 108.800 0.073 0.000 2.404 468 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.215 468 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.215 468 G C 1.531 176.512 174.900 0.135 0.000 1.174 468 G CA 0.875 46.022 45.100 0.077 0.000 0.780 468 G HN 0.444 nan 8.290 nan 0.000 0.537 469 F N 1.680 121.679 119.950 0.082 0.000 2.120 469 F HA -0.065 4.462 4.527 0.000 0.000 0.300 469 F C 2.427 178.256 175.800 0.048 0.000 1.095 469 F CA 1.073 59.127 58.000 0.089 0.000 1.249 469 F CB -0.247 38.790 39.000 0.061 0.000 0.995 469 F HN 0.120 nan 8.300 nan 0.000 0.480 470 I N -0.237 120.308 120.570 -0.042 0.000 2.233 470 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 470 I C 2.041 178.086 176.117 -0.119 0.000 1.093 470 I CA 1.393 62.618 61.300 -0.124 0.000 1.380 470 I CB -0.616 37.398 38.000 0.024 0.000 1.067 470 I HN 0.022 nan 8.210 nan 0.000 0.413 471 D N 0.363 120.621 120.400 -0.237 0.000 2.117 471 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 471 D C 2.011 178.100 176.300 -0.352 0.000 0.987 471 D CA 1.727 55.489 54.000 -0.396 0.000 0.829 471 D CB -0.196 40.174 40.800 -0.718 0.000 0.961 471 D HN 0.369 nan 8.370 nan 0.000 0.460 472 Y N -0.392 119.940 120.300 0.053 0.000 2.476 472 Y HA 0.105 4.655 4.550 -0.000 0.000 0.283 472 Y C 2.033 177.964 175.900 0.053 0.000 1.109 472 Y CA 0.125 58.265 58.100 0.068 0.000 1.246 472 Y CB 0.237 38.748 38.460 0.084 0.000 1.068 472 Y HN -0.051 nan 8.280 nan 0.000 0.552 473 I N -2.019 118.570 120.570 0.032 0.000 3.632 473 I HA 0.000 4.170 4.170 -0.000 0.000 0.246 473 I C 2.104 178.121 176.117 -0.167 0.000 1.125 473 I CA 0.430 61.649 61.300 -0.136 0.000 1.519 473 I CB -1.163 36.609 38.000 -0.380 0.000 1.555 473 I HN -0.109 nan 8.210 nan 0.000 0.452 474 V N 1.882 121.556 119.914 -0.399 0.000 2.252 474 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 474 V C 2.640 178.789 176.094 0.091 0.000 1.056 474 V CA 2.398 64.587 62.300 -0.186 0.000 1.022 474 V CB -1.182 30.434 31.823 -0.345 0.000 0.641 474 V HN 0.490 nan 8.190 nan 0.000 0.445 475 H N 0.918 119.986 119.070 -0.003 0.000 2.321 475 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 475 H C 0.118 175.517 175.328 0.118 0.000 1.087 475 H CA 2.328 58.420 56.048 0.074 0.000 1.319 475 H CB -1.063 28.709 29.762 0.015 0.000 1.379 475 H HN 0.324 nan 8.280 nan 0.000 0.501 476 P HA -0.153 nan 4.420 nan 0.000 0.215 476 P C 1.922 179.302 177.300 0.133 0.000 1.153 476 P CA 0.978 64.198 63.100 0.200 0.000 0.853 476 P CB -0.150 31.676 31.700 0.211 0.000 0.788 477 L N -1.715 119.591 121.223 0.138 0.000 1.988 477 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 477 L C 2.093 178.948 176.870 -0.025 0.000 1.071 477 L CA 1.781 56.661 54.840 0.067 0.000 0.744 477 L CB -1.512 40.584 42.059 0.062 0.000 0.893 477 L HN -0.059 nan 8.230 nan 0.000 0.433 478 W N 0.541 121.826 121.300 -0.026 0.000 2.374 478 W HA -0.169 4.491 4.660 -0.000 0.000 0.288 478 W C 2.683 179.183 176.519 -0.032 0.000 1.218 478 W CA 1.647 58.974 57.345 -0.030 0.000 1.245 478 W CB -0.163 29.219 29.460 -0.130 0.000 1.126 478 W HN 0.360 nan 8.180 nan 0.000 0.545 479 E N -0.367 119.861 120.200 0.047 0.000 2.051 479 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 479 E C 1.865 178.509 176.600 0.073 0.000 0.991 479 E CA 2.132 58.529 56.400 -0.005 0.000 0.799 479 E CB -0.217 29.457 29.700 -0.044 0.000 0.748 479 E HN 0.090 nan 8.360 nan 0.000 0.449 480 T N 0.757 115.356 114.554 0.076 0.000 2.777 480 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 480 T C 1.252 175.991 174.700 0.064 0.000 1.040 480 T CA 1.151 63.286 62.100 0.058 0.000 1.141 480 T CB -0.488 68.410 68.868 0.050 0.000 0.868 480 T HN 0.444 nan 8.240 nan 0.000 0.444 481 W N 2.155 123.400 121.300 -0.092 0.000 2.358 481 W HA -0.085 4.575 4.660 0.000 0.000 0.303 481 W C 2.445 178.947 176.519 -0.029 0.000 1.208 481 W CA 1.154 58.427 57.345 -0.120 0.000 1.274 481 W CB -0.493 28.778 29.460 -0.314 0.000 1.138 481 W HN 0.301 nan 8.180 nan 0.000 0.515 482 A N 0.609 123.524 122.820 0.158 0.000 1.978 482 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 482 A C 1.580 179.159 177.584 -0.009 0.000 1.170 482 A CA 2.270 54.355 52.037 0.081 0.000 0.636 482 A CB -0.995 18.084 19.000 0.132 0.000 0.810 482 A HN 0.291 nan 8.150 nan 0.000 0.448 483 D N -0.718 119.678 120.400 -0.006 0.000 2.084 483 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 483 D C 1.834 178.082 176.300 -0.088 0.000 0.985 483 D CA 1.198 55.195 54.000 -0.005 0.000 0.826 483 D CB -0.272 40.517 40.800 -0.018 0.000 0.978 483 D HN 0.292 nan 8.370 nan 0.000 0.456 484 L N 0.429 121.525 121.223 -0.212 0.000 2.043 484 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 484 L C 1.682 178.346 176.870 -0.343 0.000 1.075 484 L CA 1.417 56.072 54.840 -0.309 0.000 0.752 484 L CB -0.226 41.548 42.059 -0.474 0.000 0.891 484 L HN 0.139 nan 8.230 nan 0.000 0.432 485 V N -3.236 116.408 119.914 -0.451 0.000 3.177 485 V HA 0.178 4.298 4.120 -0.000 0.000 0.342 485 V C 0.949 176.945 176.094 -0.162 0.000 1.379 485 V CA -0.670 61.428 62.300 -0.337 0.000 1.191 485 V CB -1.490 30.064 31.823 -0.449 0.000 1.167 485 V HN 0.382 nan 8.190 nan 0.000 0.471 486 H N 4.489 123.455 119.070 -0.173 0.000 3.195 486 H HA 0.085 4.641 4.556 0.000 0.000 0.302 486 H C -1.945 173.335 175.328 -0.080 0.000 0.950 486 H CA 0.234 56.220 56.048 -0.103 0.000 1.398 486 H CB 1.629 31.340 29.762 -0.085 0.000 1.377 486 H HN 0.400 nan 8.280 nan 0.000 0.572 487 P HA 0.146 nan 4.420 nan 0.000 0.304 487 P C -0.028 177.084 177.300 -0.314 0.000 1.747 487 P CA -0.355 62.289 63.100 -0.760 0.000 1.355 487 P CB 0.460 31.544 31.700 -1.026 0.000 1.657 488 D N 1.332 121.615 120.400 -0.194 0.000 2.221 488 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 488 D C 1.582 177.821 176.300 -0.102 0.000 0.982 488 D CA 1.291 55.220 54.000 -0.118 0.000 0.857 488 D CB -0.138 40.619 40.800 -0.072 0.000 0.934 488 D HN 0.280 nan 8.370 nan 0.000 0.475 489 A N 0.238 123.011 122.820 -0.078 0.000 2.345 489 A HA 0.027 4.347 4.320 -0.000 0.000 0.225 489 A C 1.874 179.414 177.584 -0.074 0.000 1.243 489 A CA 0.010 52.034 52.037 -0.021 0.000 0.875 489 A CB 0.119 19.244 19.000 0.208 0.000 0.929 489 A HN -0.064 nan 8.150 nan 0.000 0.502 490 Q N 1.068 120.797 119.800 -0.118 0.000 2.112 490 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 490 Q C 1.183 177.127 176.000 -0.094 0.000 0.987 490 Q CA 2.323 58.064 55.803 -0.104 0.000 0.858 490 Q CB -0.224 28.435 28.738 -0.132 0.000 0.905 490 Q HN 0.626 nan 8.270 nan 0.000 0.420 491 D N -0.621 119.707 120.400 -0.119 0.000 2.117 491 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 491 D C 1.933 178.138 176.300 -0.159 0.000 0.982 491 D CA 1.192 55.124 54.000 -0.115 0.000 0.828 491 D CB -0.108 40.625 40.800 -0.113 0.000 0.967 491 D HN 0.360 nan 8.370 nan 0.000 0.464 492 I N 0.909 121.317 120.570 -0.270 0.000 2.208 492 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 492 I C 2.636 178.576 176.117 -0.294 0.000 1.097 492 I CA 0.643 61.702 61.300 -0.402 0.000 1.363 492 I CB -0.201 37.379 38.000 -0.701 0.000 1.051 492 I HN 0.014 nan 8.210 nan 0.000 0.413 493 L N 0.525 121.641 121.223 -0.179 0.000 2.046 493 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 493 L C 2.258 179.099 176.870 -0.048 0.000 1.077 493 L CA 1.633 56.412 54.840 -0.102 0.000 0.747 493 L CB -0.498 41.546 42.059 -0.026 0.000 0.896 493 L HN 0.308 nan 8.230 nan 0.000 0.432 494 D N -0.853 119.524 120.400 -0.038 0.000 2.097 494 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 494 D C 2.038 178.340 176.300 0.002 0.000 0.989 494 D CA 1.850 55.849 54.000 -0.001 0.000 0.827 494 D CB -0.294 40.502 40.800 -0.007 0.000 0.966 494 D HN 0.312 nan 8.370 nan 0.000 0.456 495 T N 1.600 116.135 114.554 -0.032 0.000 2.720 495 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 495 T C 1.957 176.655 174.700 -0.003 0.000 1.037 495 T CA 0.664 62.757 62.100 -0.012 0.000 1.144 495 T CB -0.412 68.444 68.868 -0.022 0.000 0.864 495 T HN 0.034 nan 8.240 nan 0.000 0.444 496 L N 1.641 122.826 121.223 -0.064 0.000 1.989 496 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 496 L C 2.263 179.179 176.870 0.076 0.000 1.071 496 L CA 1.869 56.677 54.840 -0.054 0.000 0.749 496 L CB -0.742 41.232 42.059 -0.140 0.000 0.890 496 L HN 0.299 nan 8.230 nan 0.000 0.431 497 E N -0.824 119.438 120.200 0.103 0.000 2.150 497 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 497 E C 1.723 178.397 176.600 0.124 0.000 0.985 497 E CA 1.110 57.590 56.400 0.132 0.000 0.814 497 E CB -0.178 29.600 29.700 0.129 0.000 0.752 497 E HN 0.584 nan 8.360 nan 0.000 0.466 498 D N 0.718 121.185 120.400 0.113 0.000 2.103 498 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 498 D C 1.667 178.089 176.300 0.203 0.000 0.978 498 D CA 0.701 54.779 54.000 0.130 0.000 0.829 498 D CB -0.310 40.547 40.800 0.095 0.000 0.981 498 D HN 0.069 nan 8.370 nan 0.000 0.464 499 N N 0.966 119.799 118.700 0.222 0.000 2.205 499 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 499 N C 1.776 177.582 175.510 0.493 0.000 1.015 499 N CA 0.440 53.714 53.050 0.374 0.000 0.862 499 N CB -0.191 38.566 38.487 0.450 0.000 0.986 499 N HN 0.270 nan 8.380 nan 0.000 0.429 500 R N 1.241 121.950 120.500 0.347 0.000 2.073 500 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 500 R C 1.291 177.756 176.300 0.275 0.000 1.134 500 R CA 1.142 57.427 56.100 0.308 0.000 0.952 500 R CB 0.117 30.521 30.300 0.173 0.000 0.850 500 R HN 0.064 nan 8.270 nan 0.000 0.433 501 E N -0.188 120.143 120.200 0.217 0.000 2.110 501 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 501 E C 1.446 178.154 176.600 0.180 0.000 0.988 501 E CA 1.021 57.518 56.400 0.161 0.000 0.804 501 E CB -0.464 29.311 29.700 0.125 0.000 0.745 501 E HN 0.476 nan 8.360 nan 0.000 0.458 502 W N 0.614 121.954 121.300 0.067 0.000 2.354 502 W HA -0.251 4.409 4.660 -0.000 0.000 0.315 502 W C 2.034 178.531 176.519 -0.038 0.000 1.206 502 W CA 1.594 58.931 57.345 -0.013 0.000 1.290 502 W CB -0.686 28.735 29.460 -0.065 0.000 1.152 502 W HN 0.052 nan 8.180 nan 0.000 0.489 503 Y N 0.693 121.173 120.300 0.301 0.000 2.224 503 Y HA -0.297 4.253 4.550 -0.000 0.000 0.289 503 Y C 2.669 178.539 175.900 -0.050 0.000 1.146 503 Y CA 2.293 60.451 58.100 0.097 0.000 1.182 503 Y CB -1.159 37.438 38.460 0.228 0.000 0.983 503 Y HN 0.103 nan 8.280 nan 0.000 0.524 504 Q N -0.024 119.866 119.800 0.150 0.000 2.061 504 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 504 Q C 2.250 178.229 176.000 -0.035 0.000 0.984 504 Q CA 2.451 58.292 55.803 0.063 0.000 0.846 504 Q CB -0.457 28.319 28.738 0.065 0.000 0.902 504 Q HN 0.308 nan 8.270 nan 0.000 0.421 505 S N -0.476 115.155 115.700 -0.115 0.000 2.382 505 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 505 S C 1.840 176.292 174.600 -0.246 0.000 1.027 505 S CA 1.517 59.609 58.200 -0.180 0.000 0.991 505 S CB -0.555 62.501 63.200 -0.241 0.000 0.823 505 S HN 0.554 nan 8.310 nan 0.000 0.469 506 T N 2.116 116.441 114.554 -0.382 0.000 3.051 506 T HA 0.133 4.483 4.350 -0.000 0.000 0.269 506 T C 0.698 175.301 174.700 -0.161 0.000 1.127 506 T CA 0.376 62.249 62.100 -0.379 0.000 1.107 506 T CB -0.430 68.072 68.868 -0.611 0.000 0.898 506 T HN 0.344 nan 8.240 nan 0.000 0.517 507 I N 3.098 123.618 120.570 -0.083 0.000 2.664 507 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 507 I C -2.172 173.927 176.117 -0.030 0.000 1.154 507 I CA -1.987 59.301 61.300 -0.020 0.000 1.402 507 I CB 0.181 38.189 38.000 0.012 0.000 1.395 507 I HN -0.101 nan 8.210 nan 0.000 0.545 508 P HA -0.091 nan 4.420 nan 0.000 0.261 508 P C -0.703 176.591 177.300 -0.010 0.000 1.173 508 P CA 0.186 63.276 63.100 -0.017 0.000 0.760 508 P CB 0.309 32.007 31.700 -0.003 0.000 0.783 509 Q N 2.116 121.907 119.800 -0.015 0.000 2.834 509 Q HA 0.328 4.668 4.340 -0.000 0.000 0.271 509 Q C -0.117 175.880 176.000 -0.005 0.000 1.196 509 Q CA -0.041 55.757 55.803 -0.009 0.000 1.063 509 Q CB 0.308 29.037 28.738 -0.015 0.000 1.265 509 Q HN 0.554 nan 8.270 nan 0.000 0.526 510 S N 0.000 115.700 115.700 -0.000 0.000 2.498 510 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 510 S CA 0.000 58.201 58.200 0.001 0.000 1.107 510 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517