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_J 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 2.787 122.981 120.200 -0.010 0.000 1.998 184 E HA -0.137 4.213 4.350 0.000 0.000 0.195 184 E C 1.883 178.476 176.600 -0.012 0.000 0.994 184 E CA 2.206 58.599 56.400 -0.010 0.000 0.835 184 E CB -0.170 29.523 29.700 -0.012 0.000 0.786 184 E HN 0.619 nan 8.360 nan 0.000 0.467 185 Q N 0.541 120.332 119.800 -0.014 0.000 2.472 185 Q HA 0.088 4.429 4.340 0.000 0.000 0.208 185 Q C 1.545 177.536 176.000 -0.015 0.000 0.958 185 Q CA 1.068 56.861 55.803 -0.017 0.000 0.932 185 Q CB -0.266 28.459 28.738 -0.021 0.000 1.007 185 Q HN 0.476 nan 8.270 nan 0.000 0.508 186 E N 0.853 121.046 120.200 -0.012 0.000 2.338 186 E HA -0.147 4.203 4.350 0.000 0.000 0.197 186 E C 0.753 177.350 176.600 -0.005 0.000 1.007 186 E CA 0.881 57.275 56.400 -0.009 0.000 0.849 186 E CB 0.098 29.793 29.700 -0.009 0.000 0.774 186 E HN 0.471 nan 8.360 nan 0.000 0.506 187 D N -0.210 120.186 120.400 -0.006 0.000 2.183 187 D HA -0.074 4.566 4.640 0.000 0.000 0.205 187 D C 2.040 178.338 176.300 -0.004 0.000 0.962 187 D CA 0.644 54.642 54.000 -0.003 0.000 0.849 187 D CB 0.173 40.971 40.800 -0.003 0.000 0.978 187 D HN 0.062 nan 8.370 nan 0.000 0.488 188 V N 1.695 121.603 119.914 -0.009 0.000 2.358 188 V HA -0.200 3.920 4.120 0.000 0.000 0.246 188 V C 2.589 178.676 176.094 -0.011 0.000 1.047 188 V CA 0.976 63.268 62.300 -0.013 0.000 1.035 188 V CB -0.546 31.264 31.823 -0.022 0.000 0.658 188 V HN 0.088 nan 8.190 nan 0.000 0.452 189 L N 1.134 122.350 121.223 -0.011 0.000 1.989 189 L HA -0.138 4.202 4.340 0.000 0.000 0.211 189 L C 2.488 179.359 176.870 0.002 0.000 1.071 189 L CA 2.422 57.257 54.840 -0.008 0.000 0.749 189 L CB -0.741 41.313 42.059 -0.008 0.000 0.890 189 L HN 0.213 nan 8.230 nan 0.000 0.431 190 A N -0.798 122.025 122.820 0.005 0.000 2.019 190 A HA -0.256 4.064 4.320 0.000 0.000 0.219 190 A C 2.441 180.033 177.584 0.013 0.000 1.164 190 A CA 1.950 53.995 52.037 0.013 0.000 0.644 190 A CB -0.658 18.351 19.000 0.014 0.000 0.805 190 A HN 0.559 nan 8.150 nan 0.000 0.449 191 K N -0.606 119.799 120.400 0.009 0.000 2.167 191 K HA -0.101 4.219 4.320 0.000 0.000 0.203 191 K C 1.600 178.208 176.600 0.013 0.000 1.052 191 K CA 1.086 57.379 56.287 0.010 0.000 0.956 191 K CB -0.046 32.457 32.500 0.005 0.000 0.735 191 K HN 0.369 nan 8.250 nan 0.000 0.451 192 E N 1.112 121.318 120.200 0.010 0.000 2.047 192 E HA -0.135 4.215 4.350 0.000 0.000 0.191 192 E C 1.997 178.610 176.600 0.022 0.000 0.987 192 E CA 0.812 57.222 56.400 0.016 0.000 0.799 192 E CB -0.164 29.541 29.700 0.008 0.000 0.752 192 E HN 0.348 nan 8.360 nan 0.000 0.449 193 L N 1.272 122.506 121.223 0.018 0.000 2.549 193 L HA -0.134 4.206 4.340 0.000 0.000 0.230 193 L C 1.945 178.832 176.870 0.028 0.000 1.162 193 L CA 0.658 55.511 54.840 0.021 0.000 0.834 193 L CB -0.361 41.710 42.059 0.020 0.000 0.947 193 L HN 0.096 nan 8.230 nan 0.000 0.452 194 E N -0.166 120.052 120.200 0.030 0.000 2.347 194 E HA -0.136 4.214 4.350 0.000 0.000 0.196 194 E C 0.536 177.164 176.600 0.046 0.000 1.008 194 E CA 0.573 56.995 56.400 0.035 0.000 0.852 194 E CB 0.081 29.799 29.700 0.030 0.000 0.783 194 E HN 0.510 nan 8.360 nan 0.000 0.505 195 D N 0.738 121.166 120.400 0.047 0.000 2.395 195 D HA -0.012 4.628 4.640 0.000 0.000 0.226 195 D C 1.409 177.753 176.300 0.072 0.000 1.146 195 D CA 0.049 54.084 54.000 0.059 0.000 0.830 195 D CB 0.832 41.664 40.800 0.054 0.000 0.958 195 D HN -0.019 nan 8.370 nan 0.000 0.501 196 V N 1.276 121.235 119.914 0.074 0.000 2.568 196 V HA -0.217 3.903 4.120 0.000 0.000 0.253 196 V C 1.174 177.388 176.094 0.200 0.000 1.072 196 V CA 1.603 63.959 62.300 0.094 0.000 1.084 196 V CB -0.152 31.699 31.823 0.048 0.000 0.676 196 V HN 0.168 nan 8.190 nan 0.000 0.469 197 N N -0.078 118.734 118.700 0.185 0.000 2.336 197 N HA 0.106 4.846 4.740 0.000 0.000 0.189 197 N C 0.251 175.847 175.510 0.142 0.000 1.113 197 N CA 0.254 53.414 53.050 0.184 0.000 0.858 197 N CB 0.188 38.758 38.487 0.138 0.000 0.970 197 N HN 0.558 nan 8.380 nan 0.000 0.471 198 K N -0.315 120.169 120.400 0.140 0.000 2.130 198 K HA 0.111 4.431 4.320 0.000 0.000 0.268 198 K C 0.516 177.239 176.600 0.206 0.000 0.983 198 K CA -0.771 55.607 56.287 0.153 0.000 0.893 198 K CB 1.838 34.404 32.500 0.110 0.000 1.066 198 K HN 0.038 nan 8.250 nan 0.000 0.450 199 W N 2.647 123.948 121.300 0.001 0.000 2.329 199 W HA -0.149 4.511 4.660 0.000 0.000 0.324 199 W C 1.109 177.618 176.519 -0.018 0.000 1.222 199 W CA 1.859 59.194 57.345 -0.016 0.000 1.270 199 W CB 0.005 29.441 29.460 -0.040 0.000 1.167 199 W HN 0.810 nan 8.180 nan 0.000 0.467 200 G N 1.583 110.420 108.800 0.063 0.000 3.340 200 G HA2 0.088 4.048 3.960 0.000 0.000 0.240 200 G HA3 0.088 4.048 3.960 0.000 0.000 0.240 200 G C -0.062 174.794 174.900 -0.073 0.000 1.327 200 G CA -0.492 44.562 45.100 -0.077 0.000 1.170 200 G HN 0.125 nan 8.290 nan 0.000 0.520 201 L N 0.822 122.001 121.223 -0.072 0.000 2.653 201 L HA -0.029 4.311 4.340 0.000 0.000 0.288 201 L C 0.448 177.288 176.870 -0.050 0.000 1.243 201 L CA -0.007 54.814 54.840 -0.033 0.000 0.906 201 L CB 0.174 42.209 42.059 -0.040 0.000 1.154 201 L HN 0.260 nan 8.230 nan 0.000 0.498 202 H N 5.251 124.298 119.070 -0.037 0.000 2.982 202 H HA 0.066 4.622 4.556 0.000 0.000 0.261 202 H C 0.925 176.212 175.328 -0.069 0.000 1.603 202 H CA 0.509 56.538 56.048 -0.032 0.000 1.398 202 H CB 0.742 30.504 29.762 -0.000 0.000 1.693 202 H HN 0.736 nan 8.280 nan 0.000 0.535 203 V N 5.295 125.168 119.914 -0.069 0.000 2.490 203 V HA -0.241 3.879 4.120 0.000 0.000 0.250 203 V C 1.437 177.462 176.094 -0.115 0.000 1.061 203 V CA 1.660 63.870 62.300 -0.150 0.000 1.064 203 V CB -0.595 31.046 31.823 -0.303 0.000 0.670 203 V HN 0.477 nan 8.190 nan 0.000 0.461 204 F N 0.496 120.503 119.950 0.096 0.000 2.171 204 F HA -0.047 4.480 4.527 0.000 0.000 0.300 204 F C 2.598 178.412 175.800 0.023 0.000 1.090 204 F CA 2.076 60.094 58.000 0.030 0.000 1.293 204 F CB -0.620 38.398 39.000 0.030 0.000 1.013 204 F HN 0.069 nan 8.300 nan 0.000 0.486 205 R N 0.645 121.271 120.500 0.210 0.000 2.066 205 R HA -0.098 4.242 4.340 0.000 0.000 0.232 205 R C 2.261 178.555 176.300 -0.010 0.000 1.131 205 R CA 1.377 57.437 56.100 -0.066 0.000 0.955 205 R CB -0.470 29.660 30.300 -0.283 0.000 0.851 205 R HN 0.234 nan 8.270 nan 0.000 0.432 206 I N 0.724 121.306 120.570 0.020 0.000 2.315 206 I HA -0.293 3.877 4.170 0.000 0.000 0.251 206 I C 2.441 178.549 176.117 -0.015 0.000 1.125 206 I CA 1.220 62.517 61.300 -0.004 0.000 1.392 206 I CB -0.413 37.582 38.000 -0.008 0.000 1.065 206 I HN 0.316 nan 8.210 nan 0.000 0.424 207 A N 0.598 123.413 122.820 -0.008 0.000 1.902 207 A HA -0.218 4.102 4.320 0.000 0.000 0.217 207 A C 2.223 179.802 177.584 -0.008 0.000 1.181 207 A CA 1.699 53.728 52.037 -0.014 0.000 0.623 207 A CB -0.465 18.537 19.000 0.002 0.000 0.818 207 A HN 0.453 nan 8.150 nan 0.000 0.443 208 E N -0.090 120.109 120.200 -0.002 0.000 2.016 208 E HA -0.070 4.280 4.350 0.000 0.000 0.190 208 E C 1.822 178.409 176.600 -0.022 0.000 0.985 208 E CA 1.030 57.421 56.400 -0.015 0.000 0.802 208 E CB -0.343 29.342 29.700 -0.024 0.000 0.762 208 E HN 0.579 nan 8.360 nan 0.000 0.448 209 L N 1.344 122.552 121.223 -0.026 0.000 2.450 209 L HA -0.134 4.206 4.340 0.000 0.000 0.225 209 L C 2.114 178.970 176.870 -0.022 0.000 1.145 209 L CA 0.943 55.767 54.840 -0.026 0.000 0.801 209 L CB -0.443 41.600 42.059 -0.028 0.000 0.924 209 L HN 0.158 nan 8.230 nan 0.000 0.447 210 S N -1.512 114.175 115.700 -0.022 0.000 2.578 210 S HA 0.286 4.756 4.470 0.000 0.000 0.231 210 S C 1.262 175.847 174.600 -0.024 0.000 0.994 210 S CA 0.153 58.339 58.200 -0.024 0.000 0.956 210 S CB 0.691 63.875 63.200 -0.026 0.000 0.870 210 S HN 0.429 nan 8.310 nan 0.000 0.494 211 G N 2.245 111.032 108.800 -0.022 0.000 2.295 211 G HA2 -0.344 3.616 3.960 0.000 0.000 0.287 211 G HA3 -0.344 3.616 3.960 0.000 0.000 0.287 211 G C 0.180 175.068 174.900 -0.019 0.000 1.055 211 G CA 0.150 45.239 45.100 -0.020 0.000 0.922 211 G HN 1.150 nan 8.290 nan 0.000 0.503 212 N N -1.480 117.209 118.700 -0.019 0.000 2.746 212 N HA -0.184 4.556 4.740 0.000 0.000 0.250 212 N C 0.689 176.183 175.510 -0.028 0.000 1.055 212 N CA 1.423 54.462 53.050 -0.019 0.000 0.699 212 N CB -0.316 38.165 38.487 -0.010 0.000 0.919 212 N HN 0.639 nan 8.380 nan 0.000 0.548 213 R N -0.219 120.260 120.500 -0.036 0.000 2.688 213 R HA 0.229 4.570 4.340 0.000 0.000 0.396 213 R C -1.857 174.411 176.300 -0.053 0.000 1.081 213 R CA -0.708 55.366 56.100 -0.043 0.000 1.093 213 R CB 0.681 30.957 30.300 -0.039 0.000 1.338 213 R HN 0.353 nan 8.270 nan 0.000 0.613 214 P HA -0.163 nan 4.420 nan 0.000 0.217 214 P C 1.403 178.651 177.300 -0.087 0.000 1.150 214 P CA 0.648 63.703 63.100 -0.076 0.000 0.832 214 P CB 0.444 32.086 31.700 -0.097 0.000 0.787 215 L N 0.280 121.435 121.223 -0.113 0.000 1.994 215 L HA -0.090 4.250 4.340 0.000 0.000 0.208 215 L C 2.366 179.196 176.870 -0.067 0.000 1.071 215 L CA 2.375 57.144 54.840 -0.118 0.000 0.745 215 L CB -1.771 40.186 42.059 -0.171 0.000 0.892 215 L HN -0.075 nan 8.230 nan 0.000 0.431 216 T N -1.012 113.507 114.554 -0.058 0.000 2.684 216 T HA -0.178 4.172 4.350 0.000 0.000 0.267 216 T C 1.967 176.659 174.700 -0.012 0.000 1.036 216 T CA 1.746 63.821 62.100 -0.043 0.000 1.148 216 T CB -0.468 68.368 68.868 -0.054 0.000 0.863 216 T HN 0.196 nan 8.240 nan 0.000 0.436 217 V N 1.398 121.302 119.914 -0.016 0.000 2.237 217 V HA -0.148 3.972 4.120 0.000 0.000 0.245 217 V C 2.424 178.541 176.094 0.039 0.000 1.046 217 V CA 1.633 63.941 62.300 0.014 0.000 1.007 217 V CB -0.611 31.208 31.823 -0.007 0.000 0.638 217 V HN 0.472 nan 8.190 nan 0.000 0.445 218 I N -1.062 119.507 120.570 -0.001 0.000 2.226 218 I HA -0.257 3.913 4.170 0.000 0.000 0.245 218 I C 2.602 178.723 176.117 0.007 0.000 1.100 218 I CA 1.313 62.605 61.300 -0.013 0.000 1.374 218 I CB -0.361 37.611 38.000 -0.046 0.000 1.057 218 I HN 0.273 nan 8.210 nan 0.000 0.413 219 M N -0.127 119.487 119.600 0.022 0.000 2.065 219 M HA -0.263 4.217 4.480 0.000 0.000 0.259 219 M C 2.488 178.842 176.300 0.091 0.000 1.069 219 M CA 1.859 57.201 55.300 0.069 0.000 1.110 219 M CB -1.511 31.090 32.600 0.002 0.000 1.328 219 M HN 0.377 nan 8.290 nan 0.000 0.405 220 H N 0.219 119.259 119.070 -0.051 0.000 2.319 220 H HA -0.141 4.415 4.556 0.000 0.000 0.299 220 H C 1.686 177.046 175.328 0.054 0.000 1.092 220 H CA 2.526 58.552 56.048 -0.037 0.000 1.302 220 H CB 0.086 29.817 29.762 -0.052 0.000 1.373 220 H HN 0.444 nan 8.280 nan 0.000 0.497 221 T N -0.620 113.923 114.554 -0.017 0.000 2.833 221 T HA -0.076 4.274 4.350 0.000 0.000 0.269 221 T C 2.302 176.954 174.700 -0.081 0.000 1.054 221 T CA 1.301 63.361 62.100 -0.067 0.000 1.135 221 T CB -0.421 68.446 68.868 -0.001 0.000 0.869 221 T HN 0.301 nan 8.240 nan 0.000 0.466 222 I N -0.496 120.038 120.570 -0.060 0.000 2.406 222 I HA 0.022 4.192 4.170 0.000 0.000 0.249 222 I C 2.066 178.180 176.117 -0.005 0.000 1.122 222 I CA 0.962 62.162 61.300 -0.166 0.000 1.431 222 I CB -0.312 37.524 38.000 -0.273 0.000 1.087 222 I HN 0.089 nan 8.210 nan 0.000 0.424 223 F N 1.073 120.948 119.950 -0.125 0.000 2.186 223 F HA -0.197 4.330 4.527 0.000 0.000 0.299 223 F C 2.697 178.440 175.800 -0.094 0.000 1.090 223 F CA 1.220 59.180 58.000 -0.067 0.000 1.307 223 F CB -0.507 38.463 39.000 -0.050 0.000 1.019 223 F HN 0.062 nan 8.300 nan 0.000 0.489 224 Q N 0.137 119.931 119.800 -0.010 0.000 1.993 224 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 224 Q C 2.234 178.225 176.000 -0.017 0.000 0.984 224 Q CA 1.728 57.492 55.803 -0.064 0.000 0.837 224 Q CB -0.877 27.769 28.738 -0.153 0.000 0.902 224 Q HN 0.368 nan 8.270 nan 0.000 0.423 225 E N 1.016 121.205 120.200 -0.019 0.000 2.114 225 E HA -0.197 4.153 4.350 0.000 0.000 0.199 225 E C 1.454 178.077 176.600 0.039 0.000 1.008 225 E CA 1.519 57.929 56.400 0.017 0.000 0.810 225 E CB -0.022 29.688 29.700 0.016 0.000 0.739 225 E HN 0.179 nan 8.360 nan 0.000 0.456 226 R N -0.289 120.224 120.500 0.022 0.000 2.334 226 R HA 0.060 4.400 4.340 0.000 0.000 0.220 226 R C 0.091 176.388 176.300 -0.005 0.000 0.917 226 R CA 0.628 56.740 56.100 0.021 0.000 1.073 226 R CB 0.143 30.444 30.300 0.001 0.000 1.056 226 R HN 0.150 nan 8.270 nan 0.000 0.506 227 D N 0.111 120.512 120.400 0.001 0.000 2.882 227 D HA -0.199 4.441 4.640 0.000 0.000 0.229 227 D C 0.472 176.772 176.300 -0.000 0.000 1.167 227 D CA 0.494 54.496 54.000 0.002 0.000 0.759 227 D CB -0.914 39.880 40.800 -0.009 0.000 1.088 227 D HN 0.271 nan 8.370 nan 0.000 0.425 228 L N -0.541 120.686 121.223 0.007 0.000 2.141 228 L HA -0.088 4.252 4.340 0.000 0.000 0.209 228 L C 2.577 179.574 176.870 0.211 0.000 1.094 228 L CA 0.641 55.520 54.840 0.066 0.000 0.763 228 L CB -0.305 41.635 42.059 -0.200 0.000 0.908 228 L HN 0.272 nan 8.230 nan 0.000 0.437 229 L N 0.001 121.359 121.223 0.225 0.000 2.012 229 L HA -0.281 4.059 4.340 0.000 0.000 0.210 229 L C 2.745 179.695 176.870 0.134 0.000 1.073 229 L CA 1.597 56.571 54.840 0.222 0.000 0.748 229 L CB -0.447 41.713 42.059 0.169 0.000 0.891 229 L HN 0.252 nan 8.230 nan 0.000 0.431 230 K N -0.470 119.970 120.400 0.067 0.000 1.984 230 K HA -0.149 4.171 4.320 0.000 0.000 0.209 230 K C 2.029 178.606 176.600 -0.038 0.000 1.046 230 K CA 1.881 58.178 56.287 0.017 0.000 0.934 230 K CB -0.129 32.368 32.500 -0.004 0.000 0.717 230 K HN 0.172 nan 8.250 nan 0.000 0.438 231 T N 0.359 114.836 114.554 -0.129 0.000 2.760 231 T HA -0.166 4.184 4.350 0.000 0.000 0.269 231 T C 0.901 175.284 174.700 -0.527 0.000 1.047 231 T CA 1.472 63.345 62.100 -0.377 0.000 1.139 231 T CB -0.181 68.336 68.868 -0.585 0.000 0.855 231 T HN 0.183 nan 8.240 nan 0.000 0.471 232 F N 0.211 120.191 119.950 0.051 0.000 2.683 232 F HA 0.382 4.909 4.527 0.000 0.000 0.306 232 F C 0.336 176.175 175.800 0.065 0.000 1.102 232 F CA -0.861 57.179 58.000 0.067 0.000 1.244 232 F CB 0.313 39.373 39.000 0.101 0.000 1.029 232 F HN -0.246 nan 8.300 nan 0.000 0.545 233 K N 1.316 121.812 120.400 0.160 0.000 3.451 233 K HA -0.196 4.124 4.320 0.000 0.000 0.273 233 K C -0.484 176.189 176.600 0.122 0.000 0.944 233 K CA 0.556 56.912 56.287 0.114 0.000 0.734 233 K CB -2.134 30.419 32.500 0.088 0.000 1.437 233 K HN 0.422 nan 8.250 nan 0.000 0.454 234 I N 1.441 122.097 120.570 0.142 0.000 2.325 234 I HA 0.141 4.311 4.170 0.000 0.000 0.291 234 I C -1.815 174.343 176.117 0.068 0.000 1.019 234 I CA -2.330 59.029 61.300 0.099 0.000 1.302 234 I CB 0.878 38.959 38.000 0.135 0.000 1.401 234 I HN -0.132 nan 8.210 nan 0.000 0.485 235 P HA 0.029 nan 4.420 nan 0.000 0.266 235 P C 1.088 178.406 177.300 0.029 0.000 1.215 235 P CA -0.095 63.024 63.100 0.032 0.000 0.763 235 P CB 0.795 32.505 31.700 0.018 0.000 0.806 236 V N 3.984 123.928 119.914 0.049 0.000 2.317 236 V HA -0.311 3.809 4.120 0.000 0.000 0.251 236 V C 2.018 178.123 176.094 0.019 0.000 1.065 236 V CA 2.463 64.800 62.300 0.062 0.000 1.049 236 V CB -1.041 30.835 31.823 0.089 0.000 0.651 236 V HN 0.649 nan 8.190 nan 0.000 0.450 237 D N -0.755 119.650 120.400 0.009 0.000 2.144 237 D HA -0.190 4.450 4.640 0.000 0.000 0.199 237 D C 1.919 178.216 176.300 -0.005 0.000 0.984 237 D CA 1.850 55.846 54.000 -0.006 0.000 0.834 237 D CB -0.493 40.307 40.800 -0.000 0.000 0.955 237 D HN 0.443 nan 8.370 nan 0.000 0.465 238 T N 1.480 116.033 114.554 -0.002 0.000 2.777 238 T HA -0.063 4.287 4.350 0.000 0.000 0.266 238 T C 2.037 176.732 174.700 -0.008 0.000 1.040 238 T CA 0.274 62.371 62.100 -0.005 0.000 1.141 238 T CB -0.295 68.560 68.868 -0.022 0.000 0.868 238 T HN 0.132 nan 8.240 nan 0.000 0.444 239 L N 0.284 121.486 121.223 -0.036 0.000 1.989 239 L HA -0.134 4.206 4.340 0.000 0.000 0.211 239 L C 2.296 179.152 176.870 -0.025 0.000 1.071 239 L CA 1.634 56.431 54.840 -0.072 0.000 0.749 239 L CB -0.346 41.650 42.059 -0.106 0.000 0.890 239 L HN 0.221 nan 8.230 nan 0.000 0.431 240 I N -0.319 120.229 120.570 -0.037 0.000 2.286 240 I HA -0.275 3.895 4.170 0.000 0.000 0.248 240 I C 2.483 178.583 176.117 -0.028 0.000 1.115 240 I CA 1.510 62.775 61.300 -0.058 0.000 1.392 240 I CB -0.760 37.178 38.000 -0.105 0.000 1.065 240 I HN 0.219 nan 8.210 nan 0.000 0.418 241 T N -0.636 113.918 114.554 -0.001 0.000 2.746 241 T HA -0.249 4.101 4.350 0.000 0.000 0.267 241 T C 1.836 176.553 174.700 0.029 0.000 1.039 241 T CA 1.715 63.823 62.100 0.013 0.000 1.142 241 T CB -0.475 68.410 68.868 0.029 0.000 0.866 241 T HN 0.339 nan 8.240 nan 0.000 0.444 242 Y N 1.740 122.012 120.300 -0.047 0.000 2.133 242 Y HA -0.018 4.532 4.550 0.000 0.000 0.287 242 Y C 2.070 177.957 175.900 -0.021 0.000 1.134 242 Y CA 1.034 59.113 58.100 -0.036 0.000 1.133 242 Y CB -0.598 37.822 38.460 -0.067 0.000 0.987 242 Y HN 0.086 nan 8.280 nan 0.000 0.502 243 L N -0.655 120.536 121.223 -0.053 0.000 2.043 243 L HA -0.331 4.009 4.340 0.000 0.000 0.212 243 L C 2.519 179.312 176.870 -0.128 0.000 1.075 243 L CA 1.446 56.222 54.840 -0.107 0.000 0.752 243 L CB -0.645 41.387 42.059 -0.046 0.000 0.891 243 L HN 0.342 nan 8.230 nan 0.000 0.432 244 M N -0.712 118.834 119.600 -0.090 0.000 2.086 244 M HA -0.165 4.315 4.480 0.000 0.000 0.261 244 M C 2.405 178.675 176.300 -0.049 0.000 1.067 244 M CA 2.075 57.340 55.300 -0.058 0.000 1.116 244 M CB -1.469 31.107 32.600 -0.040 0.000 1.348 244 M HN 0.279 nan 8.290 nan 0.000 0.407 245 T N 1.433 115.937 114.554 -0.084 0.000 2.708 245 T HA -0.138 4.212 4.350 0.000 0.000 0.266 245 T C 1.863 176.560 174.700 -0.006 0.000 1.037 245 T CA 1.268 63.352 62.100 -0.028 0.000 1.146 245 T CB -0.520 68.295 68.868 -0.089 0.000 0.865 245 T HN 0.232 nan 8.240 nan 0.000 0.435 246 L N 1.462 122.519 121.223 -0.276 0.000 1.989 246 L HA -0.079 4.261 4.340 0.000 0.000 0.211 246 L C 2.500 179.421 176.870 0.084 0.000 1.071 246 L CA 2.080 56.779 54.840 -0.234 0.000 0.749 246 L CB -0.754 41.051 42.059 -0.422 0.000 0.890 246 L HN 0.271 nan 8.230 nan 0.000 0.431 247 E N -0.855 119.386 120.200 0.068 0.000 2.118 247 E HA -0.268 4.082 4.350 0.000 0.000 0.195 247 E C 1.747 178.456 176.600 0.182 0.000 0.992 247 E CA 1.556 58.043 56.400 0.144 0.000 0.804 247 E CB -0.104 29.604 29.700 0.013 0.000 0.741 247 E HN 0.566 nan 8.360 nan 0.000 0.458 248 D N -0.511 119.962 120.400 0.121 0.000 2.218 248 D HA -0.137 4.504 4.640 0.000 0.000 0.204 248 D C 1.149 177.474 176.300 0.040 0.000 0.976 248 D CA 1.013 55.053 54.000 0.067 0.000 0.853 248 D CB -0.195 40.615 40.800 0.016 0.000 0.939 248 D HN 0.391 nan 8.370 nan 0.000 0.481 249 H N -1.616 117.481 119.070 0.045 0.000 2.547 249 H HA 0.089 4.645 4.556 0.000 0.000 0.266 249 H C -0.330 175.019 175.328 0.035 0.000 0.988 249 H CA 0.105 56.168 56.048 0.025 0.000 1.147 249 H CB -0.244 29.477 29.762 -0.067 0.000 1.365 249 H HN 0.129 nan 8.280 nan 0.000 0.589 250 Y N 0.955 121.348 120.300 0.154 0.000 2.327 250 Y HA 0.117 4.667 4.550 0.000 0.000 0.336 250 Y C 0.514 176.543 175.900 0.215 0.000 1.035 250 Y CA -0.582 57.593 58.100 0.126 0.000 1.165 250 Y CB 0.332 38.815 38.460 0.038 0.000 1.181 250 Y HN 0.266 nan 8.280 nan 0.000 0.494 251 H N 2.230 121.405 119.070 0.176 0.000 2.964 251 H HA 0.083 4.639 4.556 0.000 0.000 0.328 251 H C 0.568 175.963 175.328 0.111 0.000 1.030 251 H CA 0.045 56.164 56.048 0.120 0.000 1.445 251 H CB 1.148 30.982 29.762 0.120 0.000 1.449 251 H HN 0.959 nan 8.280 nan 0.000 0.581 252 A N 3.299 126.225 122.820 0.177 0.000 1.970 252 A HA -0.156 4.164 4.320 0.000 0.000 0.216 252 A C 1.630 179.274 177.584 0.100 0.000 1.170 252 A CA 1.131 53.233 52.037 0.109 0.000 0.645 252 A CB -0.056 18.979 19.000 0.058 0.000 0.816 252 A HN 0.847 nan 8.150 nan 0.000 0.447 253 D N -0.358 120.107 120.400 0.108 0.000 2.323 253 D HA 0.103 4.743 4.640 0.000 0.000 0.239 253 D C -0.162 176.210 176.300 0.120 0.000 1.129 253 D CA 0.056 54.111 54.000 0.092 0.000 0.865 253 D CB -0.363 40.478 40.800 0.068 0.000 0.913 253 D HN 0.093 nan 8.370 nan 0.000 0.517 254 V N 1.120 121.125 119.914 0.152 0.000 2.347 254 V HA 0.458 4.578 4.120 0.000 0.000 0.280 254 V C 1.433 177.591 176.094 0.107 0.000 1.021 254 V CA -0.402 61.986 62.300 0.147 0.000 0.847 254 V CB 1.025 32.959 31.823 0.185 0.000 0.990 254 V HN 0.197 nan 8.190 nan 0.000 0.444 255 A N 4.229 127.100 122.820 0.085 0.000 1.908 255 A HA -0.201 4.119 4.320 0.000 0.000 0.218 255 A C 1.765 179.404 177.584 0.092 0.000 1.181 255 A CA 2.223 54.300 52.037 0.068 0.000 0.627 255 A CB -0.330 18.693 19.000 0.039 0.000 0.818 255 A HN 0.917 nan 8.150 nan 0.000 0.445 256 Y N -1.260 118.988 120.300 -0.086 0.000 2.569 256 Y HA 0.208 4.758 4.550 0.000 0.000 0.278 256 Y C 0.714 176.426 175.900 -0.313 0.000 1.130 256 Y CA 0.361 58.344 58.100 -0.196 0.000 1.280 256 Y CB 0.218 38.402 38.460 -0.460 0.000 1.379 256 Y HN 0.355 nan 8.280 nan 0.000 0.508 257 H N 2.253 121.306 119.070 -0.028 0.000 3.460 257 H HA 0.179 4.735 4.556 0.000 0.000 0.238 257 H C -0.792 174.546 175.328 0.017 0.000 1.752 257 H CA 0.116 56.065 56.048 -0.165 0.000 1.503 257 H CB -1.016 28.380 29.762 -0.609 0.000 1.830 257 H HN 0.406 nan 8.280 nan 0.000 0.614 258 N N -0.736 118.014 118.700 0.084 0.000 3.167 258 N HA 0.044 4.784 4.740 0.000 0.000 0.323 258 N C 0.931 176.314 175.510 -0.213 0.000 1.478 258 N CA -0.975 52.154 53.050 0.131 0.000 0.753 258 N CB 0.357 38.897 38.487 0.088 0.000 1.721 258 N HN 0.138 nan 8.380 nan 0.000 0.618 259 N N 0.104 118.619 118.700 -0.309 0.000 2.364 259 N HA -0.136 4.604 4.740 0.000 0.000 0.183 259 N C 1.034 176.328 175.510 -0.361 0.000 1.022 259 N CA 1.184 53.887 53.050 -0.577 0.000 0.883 259 N CB -0.381 37.940 38.487 -0.278 0.000 0.965 259 N HN 0.674 nan 8.380 nan 0.000 0.438 260 I N 0.277 120.739 120.570 -0.180 0.000 2.333 260 I HA -0.182 3.988 4.170 0.000 0.000 0.246 260 I C 2.625 178.702 176.117 -0.066 0.000 1.106 260 I CA 1.072 62.302 61.300 -0.117 0.000 1.411 260 I CB -0.521 37.437 38.000 -0.070 0.000 1.082 260 I HN 0.142 nan 8.210 nan 0.000 0.420 261 H N 1.759 120.715 119.070 -0.190 0.000 2.321 261 H HA -0.132 4.424 4.556 0.000 0.000 0.300 261 H C 2.180 177.317 175.328 -0.318 0.000 1.087 261 H CA 1.825 57.621 56.048 -0.421 0.000 1.319 261 H CB -0.142 29.252 29.762 -0.613 0.000 1.379 261 H HN 0.253 nan 8.280 nan 0.000 0.501 262 A N 1.122 123.648 122.820 -0.489 0.000 1.883 262 A HA -0.147 4.173 4.320 0.000 0.000 0.217 262 A C 2.698 180.073 177.584 -0.348 0.000 1.186 262 A CA 2.296 54.049 52.037 -0.473 0.000 0.624 262 A CB -1.558 16.957 19.000 -0.808 0.000 0.822 262 A HN 0.664 nan 8.150 nan 0.000 0.444 263 A N -0.354 122.274 122.820 -0.320 0.000 1.940 263 A HA -0.220 4.100 4.320 0.000 0.000 0.219 263 A C 1.861 179.316 177.584 -0.214 0.000 1.176 263 A CA 2.297 54.202 52.037 -0.220 0.000 0.631 263 A CB -0.680 18.207 19.000 -0.189 0.000 0.814 263 A HN 0.566 nan 8.150 nan 0.000 0.446 264 D N -0.513 119.728 120.400 -0.265 0.000 2.097 264 D HA -0.104 4.536 4.640 0.000 0.000 0.197 264 D C 1.808 177.910 176.300 -0.329 0.000 0.984 264 D CA 1.530 55.361 54.000 -0.283 0.000 0.826 264 D CB -0.125 40.497 40.800 -0.296 0.000 0.973 264 D HN 0.148 nan 8.370 nan 0.000 0.460 265 V N -0.084 119.586 119.914 -0.407 0.000 2.427 265 V HA -0.178 3.942 4.120 0.000 0.000 0.248 265 V C 2.623 178.581 176.094 -0.226 0.000 1.051 265 V CA 1.084 63.162 62.300 -0.369 0.000 1.048 265 V CB -0.295 31.219 31.823 -0.514 0.000 0.666 265 V HN 0.128 nan 8.190 nan 0.000 0.456 266 V N -0.268 119.542 119.914 -0.173 0.000 2.261 266 V HA -0.299 3.821 4.120 0.000 0.000 0.246 266 V C 2.540 178.620 176.094 -0.023 0.000 1.047 266 V CA 2.307 64.563 62.300 -0.073 0.000 1.015 266 V CB -0.681 31.112 31.823 -0.050 0.000 0.642 266 V HN 0.533 nan 8.190 nan 0.000 0.446 267 Q N -0.010 119.756 119.800 -0.058 0.000 2.124 267 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 267 Q C 2.387 178.410 176.000 0.037 0.000 0.977 267 Q CA 2.265 58.070 55.803 0.003 0.000 0.850 267 Q CB -0.198 28.502 28.738 -0.064 0.000 0.901 267 Q HN 0.667 nan 8.270 nan 0.000 0.429 268 S N -0.112 115.533 115.700 -0.092 0.000 2.368 268 S HA -0.090 4.380 4.470 0.000 0.000 0.224 268 S C 1.969 176.650 174.600 0.134 0.000 1.029 268 S CA 1.534 59.697 58.200 -0.062 0.000 0.988 268 S CB -0.340 62.706 63.200 -0.256 0.000 0.838 268 S HN 0.450 nan 8.310 nan 0.000 0.462 269 T N 0.767 115.342 114.554 0.035 0.000 2.788 269 T HA -0.147 4.203 4.350 0.000 0.000 0.268 269 T C 1.715 176.466 174.700 0.084 0.000 1.044 269 T CA 1.730 63.842 62.100 0.020 0.000 1.139 269 T CB -0.435 68.413 68.868 -0.034 0.000 0.867 269 T HN 0.580 nan 8.240 nan 0.000 0.454 270 H N 1.007 120.096 119.070 0.031 0.000 2.319 270 H HA -0.041 4.516 4.556 0.000 0.000 0.299 270 H C 1.975 177.360 175.328 0.096 0.000 1.092 270 H CA 1.589 57.667 56.048 0.050 0.000 1.302 270 H CB -0.603 29.184 29.762 0.041 0.000 1.373 270 H HN 0.152 nan 8.280 nan 0.000 0.497 271 V N 0.619 120.544 119.914 0.018 0.000 2.307 271 V HA -0.208 3.912 4.120 0.000 0.000 0.245 271 V C 2.781 178.922 176.094 0.079 0.000 1.045 271 V CA 1.699 64.023 62.300 0.041 0.000 1.024 271 V CB -0.645 31.386 31.823 0.347 0.000 0.651 271 V HN 0.395 nan 8.190 nan 0.000 0.449 272 L N -0.657 120.663 121.223 0.162 0.000 2.079 272 L HA -0.197 4.144 4.340 0.000 0.000 0.210 272 L C 2.428 179.389 176.870 0.150 0.000 1.081 272 L CA 1.476 56.407 54.840 0.152 0.000 0.752 272 L CB -0.553 41.549 42.059 0.071 0.000 0.896 272 L HN 0.308 nan 8.230 nan 0.000 0.433 273 L N -0.815 120.454 121.223 0.076 0.000 2.187 273 L HA -0.189 4.151 4.340 0.000 0.000 0.213 273 L C 2.215 179.140 176.870 0.091 0.000 1.100 273 L CA 0.940 55.831 54.840 0.085 0.000 0.765 273 L CB -0.271 41.803 42.059 0.025 0.000 0.904 273 L HN 0.196 nan 8.230 nan 0.000 0.437 274 S N -1.657 114.050 115.700 0.011 0.000 2.593 274 S HA -0.026 4.444 4.470 0.000 0.000 0.217 274 S C 0.898 175.517 174.600 0.032 0.000 0.966 274 S CA 0.006 58.205 58.200 -0.001 0.000 0.914 274 S CB -0.215 62.933 63.200 -0.087 0.000 0.776 274 S HN 0.359 nan 8.310 nan 0.000 0.523 275 T N 3.181 117.780 114.554 0.075 0.000 2.946 275 T HA 0.073 4.423 4.350 0.000 0.000 0.311 275 T C -1.644 173.078 174.700 0.037 0.000 1.063 275 T CA -1.338 60.801 62.100 0.065 0.000 1.139 275 T CB 0.638 69.581 68.868 0.125 0.000 0.994 275 T HN 0.002 nan 8.240 nan 0.000 0.547 276 P HA -0.113 nan 4.420 nan 0.000 0.216 276 P C 1.292 178.581 177.300 -0.018 0.000 1.157 276 P CA 1.538 64.633 63.100 -0.008 0.000 0.880 276 P CB -0.066 31.621 31.700 -0.022 0.000 0.791 277 A N -1.200 121.600 122.820 -0.034 0.000 2.131 277 A HA -0.126 4.194 4.320 0.000 0.000 0.220 277 A C 1.725 179.274 177.584 -0.057 0.000 1.158 277 A CA 1.280 53.282 52.037 -0.060 0.000 0.665 277 A CB -1.352 17.587 19.000 -0.101 0.000 0.795 277 A HN 0.199 nan 8.150 nan 0.000 0.460 278 L N -0.374 120.842 121.223 -0.011 0.000 3.017 278 L HA 0.194 4.534 4.340 0.000 0.000 0.255 278 L C 0.169 177.040 176.870 0.002 0.000 1.247 278 L CA -0.496 54.345 54.840 0.002 0.000 1.038 278 L CB 0.052 42.207 42.059 0.159 0.000 1.380 278 L HN 0.204 nan 8.230 nan 0.000 0.548 279 E N 1.857 122.049 120.200 -0.013 0.000 2.606 279 E HA 0.075 4.425 4.350 0.000 0.000 0.248 279 E C 1.168 177.753 176.600 -0.026 0.000 1.005 279 E CA 0.822 57.217 56.400 -0.008 0.000 0.946 279 E CB 0.438 30.128 29.700 -0.017 0.000 0.928 279 E HN 0.351 nan 8.360 nan 0.000 0.494 280 A N 3.155 125.974 122.820 -0.000 0.000 2.774 280 A HA -0.249 4.071 4.320 0.000 0.000 0.290 280 A C 1.261 178.807 177.584 -0.063 0.000 1.484 280 A CA 1.044 53.076 52.037 -0.008 0.000 0.863 280 A CB -2.023 16.969 19.000 -0.013 0.000 0.989 280 A HN 0.453 nan 8.150 nan 0.000 0.554 281 V N -2.123 117.706 119.914 -0.142 0.000 2.535 281 V HA 0.078 4.198 4.120 0.000 0.000 0.246 281 V C 1.087 176.909 176.094 -0.453 0.000 1.045 281 V CA 1.654 63.736 62.300 -0.364 0.000 1.058 281 V CB -0.395 31.063 31.823 -0.607 0.000 0.689 281 V HN 0.543 nan 8.190 nan 0.000 0.461 282 F N 0.692 120.661 119.950 0.031 0.000 2.422 282 F HA 0.493 5.020 4.527 0.000 0.000 0.333 282 F C 0.971 176.802 175.800 0.052 0.000 1.095 282 F CA -0.975 57.051 58.000 0.044 0.000 1.038 282 F CB 0.951 39.982 39.000 0.052 0.000 1.156 282 F HN -0.064 nan 8.300 nan 0.000 0.483 283 T N -2.146 112.565 114.554 0.261 0.000 2.788 283 T HA 0.100 4.450 4.350 0.000 0.000 0.287 283 T C 0.831 175.655 174.700 0.207 0.000 1.007 283 T CA -0.672 61.538 62.100 0.183 0.000 1.005 283 T CB 0.748 69.715 68.868 0.165 0.000 1.012 283 T HN 0.543 nan 8.240 nan 0.000 0.530 284 D N -0.041 120.474 120.400 0.192 0.000 2.178 284 D HA -0.070 4.570 4.640 0.000 0.000 0.201 284 D C 1.895 178.446 176.300 0.418 0.000 0.980 284 D CA 0.694 54.849 54.000 0.258 0.000 0.842 284 D CB -0.120 40.761 40.800 0.134 0.000 0.948 284 D HN 0.378 nan 8.370 nan 0.000 0.472 285 L N 1.457 122.918 121.223 0.397 0.000 2.056 285 L HA -0.129 4.211 4.340 0.000 0.000 0.207 285 L C 1.978 178.899 176.870 0.084 0.000 1.078 285 L CA 1.651 56.611 54.840 0.200 0.000 0.749 285 L CB -0.318 41.832 42.059 0.152 0.000 0.901 285 L HN -0.068 nan 8.230 nan 0.000 0.433 286 E N -0.555 119.728 120.200 0.138 0.000 2.106 286 E HA -0.205 4.145 4.350 0.000 0.000 0.192 286 E C 2.276 178.885 176.600 0.014 0.000 0.984 286 E CA 1.495 57.953 56.400 0.098 0.000 0.806 286 E CB -0.194 29.631 29.700 0.210 0.000 0.750 286 E HN 0.527 nan 8.360 nan 0.000 0.458 287 I N 0.849 121.456 120.570 0.062 0.000 2.226 287 I HA -0.250 3.920 4.170 0.000 0.000 0.245 287 I C 2.460 178.583 176.117 0.010 0.000 1.100 287 I CA 0.544 61.855 61.300 0.019 0.000 1.374 287 I CB -0.144 37.906 38.000 0.083 0.000 1.057 287 I HN 0.133 nan 8.210 nan 0.000 0.413 288 L N 1.266 122.503 121.223 0.023 0.000 2.017 288 L HA -0.179 4.162 4.340 0.000 0.000 0.208 288 L C 2.597 179.501 176.870 0.057 0.000 1.073 288 L CA 2.230 57.053 54.840 -0.027 0.000 0.745 288 L CB -0.824 41.118 42.059 -0.194 0.000 0.894 288 L HN 0.192 nan 8.230 nan 0.000 0.432 289 A N -0.368 122.464 122.820 0.020 0.000 1.883 289 A HA -0.179 4.141 4.320 0.000 0.000 0.217 289 A C 2.471 180.122 177.584 0.112 0.000 1.186 289 A CA 2.238 54.322 52.037 0.078 0.000 0.624 289 A CB -1.348 17.673 19.000 0.035 0.000 0.822 289 A HN 0.625 nan 8.150 nan 0.000 0.444 290 A N -0.210 122.623 122.820 0.022 0.000 1.883 290 A HA -0.107 4.213 4.320 0.000 0.000 0.217 290 A C 2.152 179.753 177.584 0.028 0.000 1.186 290 A CA 1.643 53.668 52.037 -0.020 0.000 0.624 290 A CB -0.615 18.311 19.000 -0.124 0.000 0.822 290 A HN 0.518 nan 8.150 nan 0.000 0.444 291 I N -2.106 118.508 120.570 0.072 0.000 2.252 291 I HA -0.183 3.988 4.170 0.000 0.000 0.245 291 I C 2.347 178.590 176.117 0.209 0.000 1.102 291 I CA 1.360 62.732 61.300 0.120 0.000 1.385 291 I CB -0.318 37.753 38.000 0.117 0.000 1.064 291 I HN 0.432 nan 8.210 nan 0.000 0.414 292 F N 1.972 122.008 119.950 0.144 0.000 2.146 292 F HA -0.177 4.350 4.527 0.000 0.000 0.298 292 F C 2.473 178.335 175.800 0.104 0.000 1.096 292 F CA 1.271 59.385 58.000 0.190 0.000 1.275 292 F CB -0.404 38.754 39.000 0.265 0.000 1.008 292 F HN -0.009 nan 8.300 nan 0.000 0.480 293 A N -0.457 122.390 122.820 0.045 0.000 1.908 293 A HA -0.187 4.133 4.320 0.000 0.000 0.218 293 A C 2.379 179.917 177.584 -0.076 0.000 1.181 293 A CA 2.145 54.143 52.037 -0.066 0.000 0.627 293 A CB -1.298 17.720 19.000 0.030 0.000 0.818 293 A HN 0.440 nan 8.150 nan 0.000 0.445 294 S N -0.106 115.566 115.700 -0.047 0.000 2.368 294 S HA -0.053 4.417 4.470 0.000 0.000 0.225 294 S C 2.324 176.937 174.600 0.022 0.000 1.030 294 S CA 1.197 59.362 58.200 -0.057 0.000 0.999 294 S CB -0.537 62.611 63.200 -0.087 0.000 0.844 294 S HN 0.826 nan 8.310 nan 0.000 0.459 295 A N 1.776 124.571 122.820 -0.041 0.000 1.940 295 A HA -0.093 4.227 4.320 0.000 0.000 0.219 295 A C 2.085 179.649 177.584 -0.034 0.000 1.176 295 A CA 1.691 53.699 52.037 -0.048 0.000 0.631 295 A CB -0.751 18.227 19.000 -0.036 0.000 0.814 295 A HN 0.709 nan 8.150 nan 0.000 0.446 296 I N -3.725 116.733 120.570 -0.186 0.000 3.968 296 I HA 0.064 4.234 4.170 0.000 0.000 0.328 296 I C 1.936 177.966 176.117 -0.145 0.000 1.290 296 I CA 0.738 61.921 61.300 -0.194 0.000 1.163 296 I CB -0.572 37.160 38.000 -0.446 0.000 1.024 296 I HN 0.497 nan 8.210 nan 0.000 0.413 297 H N 1.269 120.258 119.070 -0.135 0.000 2.496 297 H HA -0.214 4.342 4.556 0.000 0.000 0.296 297 H C 0.133 175.297 175.328 -0.273 0.000 1.107 297 H CA 1.956 57.937 56.048 -0.112 0.000 1.263 297 H CB -0.165 29.560 29.762 -0.061 0.000 1.369 297 H HN 0.445 nan 8.280 nan 0.000 0.541 298 D N 0.700 120.567 120.400 -0.889 0.000 2.562 298 D HA 0.107 4.747 4.640 0.000 0.000 0.246 298 D C -0.072 175.722 176.300 -0.843 0.000 1.347 298 D CA -0.269 53.033 54.000 -1.162 0.000 0.800 298 D CB 0.785 41.282 40.800 -0.505 0.000 1.111 298 D HN 0.128 nan 8.370 nan 0.000 0.508 299 V N 1.625 121.031 119.914 -0.847 0.000 2.720 299 V HA -0.069 4.051 4.120 0.000 0.000 0.307 299 V C 0.679 176.510 176.094 -0.439 0.000 1.071 299 V CA 1.062 62.665 62.300 -1.162 0.000 1.199 299 V CB 0.567 31.933 31.823 -0.762 0.000 0.900 299 V HN 0.403 nan 8.190 nan 0.000 0.494 300 D N 2.986 123.134 120.400 -0.422 0.000 2.870 300 D HA -0.220 4.420 4.640 0.000 0.000 0.228 300 D C 0.052 176.266 176.300 -0.144 0.000 1.147 300 D CA 1.279 55.212 54.000 -0.112 0.000 0.757 300 D CB -1.426 39.441 40.800 0.113 0.000 1.091 300 D HN 0.904 nan 8.370 nan 0.000 0.429 301 H N 0.063 118.964 119.070 -0.281 0.000 2.848 301 H HA 0.181 4.737 4.556 0.000 0.000 0.317 301 H C -1.486 173.641 175.328 -0.336 0.000 1.046 301 H CA -0.741 55.248 56.048 -0.098 0.000 1.470 301 H CB 1.323 31.081 29.762 -0.006 0.000 1.483 301 H HN 0.122 nan 8.280 nan 0.000 0.548 302 P HA 0.050 nan 4.420 nan 0.000 0.241 302 P C 0.672 178.118 177.300 0.243 0.000 1.191 302 P CA 1.301 64.489 63.100 0.147 0.000 0.771 302 P CB 0.566 32.328 31.700 0.103 0.000 0.929 303 G N -0.423 108.636 108.800 0.431 0.000 2.157 303 G HA2 -0.172 3.788 3.960 0.000 0.000 0.239 303 G HA3 -0.172 3.788 3.960 0.000 0.000 0.239 303 G C 0.065 175.054 174.900 0.149 0.000 0.982 303 G CA 0.076 45.327 45.100 0.251 0.000 0.650 303 G HN 0.547 nan 8.290 nan 0.000 0.527 304 V N -1.344 118.637 119.914 0.111 0.000 2.960 304 V HA 0.952 5.072 4.120 0.000 0.000 0.315 304 V C 0.662 176.786 176.094 0.050 0.000 1.087 304 V CA -0.145 62.111 62.300 -0.074 0.000 0.982 304 V CB 1.523 33.121 31.823 -0.376 0.000 1.039 304 V HN 1.387 nan 8.190 nan 0.000 0.437 305 S N 1.501 117.226 115.700 0.041 0.000 2.624 305 S HA 0.253 4.723 4.470 0.000 0.000 0.263 305 S C 0.760 175.406 174.600 0.076 0.000 1.287 305 S CA -0.103 58.131 58.200 0.058 0.000 0.990 305 S CB 0.537 63.748 63.200 0.018 0.000 0.950 305 S HN 0.793 nan 8.310 nan 0.000 0.561 306 N N 0.749 119.469 118.700 0.034 0.000 2.120 306 N HA -0.131 4.609 4.740 0.000 0.000 0.188 306 N C 1.737 177.276 175.510 0.047 0.000 1.024 306 N CA 1.421 54.483 53.050 0.021 0.000 0.852 306 N CB -0.767 37.723 38.487 0.005 0.000 1.003 306 N HN 0.764 nan 8.380 nan 0.000 0.424 307 Q N 0.171 120.003 119.800 0.053 0.000 2.096 307 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 307 Q C 1.841 177.882 176.000 0.067 0.000 0.982 307 Q CA 1.202 57.031 55.803 0.044 0.000 0.850 307 Q CB -0.565 28.192 28.738 0.031 0.000 0.901 307 Q HN 0.404 nan 8.270 nan 0.000 0.422 308 F N -0.196 119.736 119.950 -0.030 0.000 2.075 308 F HA -0.153 4.374 4.527 0.000 0.000 0.297 308 F C 1.609 177.398 175.800 -0.018 0.000 1.113 308 F CA 1.390 59.378 58.000 -0.020 0.000 1.218 308 F CB -0.211 38.781 39.000 -0.013 0.000 0.984 308 F HN 0.093 nan 8.300 nan 0.000 0.472 309 L N 0.010 121.350 121.223 0.195 0.000 2.079 309 L HA -0.267 4.073 4.340 0.000 0.000 0.210 309 L C 2.407 179.249 176.870 -0.046 0.000 1.081 309 L CA 1.393 56.274 54.840 0.070 0.000 0.752 309 L CB -0.686 41.415 42.059 0.071 0.000 0.896 309 L HN 0.258 nan 8.230 nan 0.000 0.433 310 I N -0.403 120.144 120.570 -0.038 0.000 2.233 310 I HA -0.227 3.943 4.170 0.000 0.000 0.243 310 I C 2.113 178.173 176.117 -0.095 0.000 1.093 310 I CA 0.967 62.237 61.300 -0.049 0.000 1.380 310 I CB -0.369 37.617 38.000 -0.023 0.000 1.067 310 I HN 0.314 nan 8.210 nan 0.000 0.413 311 N N 0.520 119.138 118.700 -0.136 0.000 2.309 311 N HA -0.129 4.611 4.740 0.000 0.000 0.182 311 N C 1.700 177.069 175.510 -0.236 0.000 1.018 311 N CA 1.897 54.846 53.050 -0.169 0.000 0.876 311 N CB -0.537 37.847 38.487 -0.171 0.000 0.972 311 N HN 0.448 nan 8.380 nan 0.000 0.434 312 T N -1.682 112.658 114.554 -0.357 0.000 3.144 312 T HA 0.091 4.441 4.350 0.000 0.000 0.249 312 T C 0.203 174.795 174.700 -0.180 0.000 1.089 312 T CA -0.405 61.488 62.100 -0.344 0.000 0.989 312 T CB -0.240 68.280 68.868 -0.580 0.000 0.992 312 T HN 0.049 nan 8.240 nan 0.000 0.540 313 N N 2.184 120.804 118.700 -0.134 0.000 2.725 313 N HA -0.159 4.581 4.740 0.000 0.000 0.251 313 N C 0.034 175.506 175.510 -0.063 0.000 1.031 313 N CA 1.044 54.046 53.050 -0.080 0.000 0.720 313 N CB -1.921 36.526 38.487 -0.066 0.000 0.930 313 N HN 0.906 nan 8.380 nan 0.000 0.543 314 S N -0.948 114.716 115.700 -0.059 0.000 2.576 314 S HA 0.148 4.618 4.470 0.000 0.000 0.272 314 S C 1.331 175.912 174.600 -0.031 0.000 1.352 314 S CA -0.473 57.709 58.200 -0.031 0.000 1.021 314 S CB 1.705 64.901 63.200 -0.007 0.000 0.887 314 S HN 0.128 nan 8.310 nan 0.000 0.542 315 E N 0.135 120.317 120.200 -0.030 0.000 2.150 315 E HA -0.076 4.274 4.350 0.000 0.000 0.193 315 E C 1.715 178.282 176.600 -0.055 0.000 0.985 315 E CA 0.567 56.942 56.400 -0.042 0.000 0.814 315 E CB -0.382 29.295 29.700 -0.039 0.000 0.752 315 E HN 0.627 nan 8.360 nan 0.000 0.466 316 L N 0.640 121.835 121.223 -0.047 0.000 2.093 316 L HA -0.065 4.275 4.340 0.000 0.000 0.208 316 L C 2.175 179.075 176.870 0.050 0.000 1.085 316 L CA 1.719 56.544 54.840 -0.025 0.000 0.755 316 L CB -0.784 41.228 42.059 -0.077 0.000 0.904 316 L HN 0.018 nan 8.230 nan 0.000 0.435 317 A N -1.252 121.580 122.820 0.021 0.000 1.968 317 A HA -0.137 4.183 4.320 0.000 0.000 0.217 317 A C 2.318 179.910 177.584 0.014 0.000 1.169 317 A CA 1.456 53.514 52.037 0.035 0.000 0.638 317 A CB -0.697 18.305 19.000 0.004 0.000 0.812 317 A HN 0.441 nan 8.150 nan 0.000 0.446 318 L N -1.232 119.977 121.223 -0.023 0.000 2.056 318 L HA -0.171 4.169 4.340 0.000 0.000 0.207 318 L C 2.629 179.456 176.870 -0.072 0.000 1.078 318 L CA 2.128 56.943 54.840 -0.041 0.000 0.749 318 L CB -0.216 41.815 42.059 -0.048 0.000 0.901 318 L HN 0.556 nan 8.230 nan 0.000 0.433 319 M N -0.735 118.787 119.600 -0.130 0.000 2.080 319 M HA -0.275 4.205 4.480 0.000 0.000 0.260 319 M C 1.159 177.247 176.300 -0.353 0.000 1.068 319 M CA 2.013 57.137 55.300 -0.294 0.000 1.109 319 M CB -0.315 32.007 32.600 -0.463 0.000 1.342 319 M HN 0.187 nan 8.290 nan 0.000 0.405 320 Y N 0.941 121.231 120.300 -0.018 0.000 2.532 320 Y HA 0.309 4.859 4.550 0.000 0.000 0.283 320 Y C 0.236 176.130 175.900 -0.010 0.000 1.181 320 Y CA -0.589 57.505 58.100 -0.010 0.000 1.256 320 Y CB -0.705 37.748 38.460 -0.012 0.000 1.112 320 Y HN 0.363 nan 8.280 nan 0.000 0.521 321 N N 1.325 120.073 118.700 0.080 0.000 2.714 321 N HA -0.249 4.491 4.740 0.000 0.000 0.252 321 N C -0.618 174.925 175.510 0.055 0.000 1.014 321 N CA 1.383 54.463 53.050 0.050 0.000 0.735 321 N CB -1.074 37.438 38.487 0.042 0.000 0.924 321 N HN 0.507 nan 8.380 nan 0.000 0.540 322 D N -2.470 117.964 120.400 0.057 0.000 3.018 322 D HA -0.169 4.471 4.640 0.000 0.000 0.224 322 D C -0.687 175.636 176.300 0.039 0.000 1.185 322 D CA 1.477 55.501 54.000 0.039 0.000 0.858 322 D CB -1.477 39.334 40.800 0.018 0.000 1.112 322 D HN 0.487 nan 8.370 nan 0.000 0.415 323 S N -0.229 115.506 115.700 0.059 0.000 2.461 323 S HA 0.398 4.868 4.470 0.000 0.000 0.322 323 S C 0.456 175.060 174.600 0.007 0.000 1.063 323 S CA -0.444 57.779 58.200 0.038 0.000 1.120 323 S CB 1.850 65.080 63.200 0.050 0.000 0.968 323 S HN 0.172 nan 8.310 nan 0.000 0.467 324 S N 1.329 117.020 115.700 -0.014 0.000 3.559 324 S HA -0.146 4.324 4.470 0.000 0.000 0.369 324 S C 1.447 175.961 174.600 -0.143 0.000 0.987 324 S CA 0.442 58.609 58.200 -0.055 0.000 1.187 324 S CB -1.771 61.399 63.200 -0.050 0.000 0.914 324 S HN 0.637 nan 8.310 nan 0.000 0.480 325 V N 0.511 120.365 119.914 -0.100 0.000 2.231 325 V HA -0.306 3.814 4.120 0.000 0.000 0.250 325 V C 2.268 178.194 176.094 -0.280 0.000 1.058 325 V CA 2.665 64.889 62.300 -0.128 0.000 1.022 325 V CB -0.556 31.255 31.823 -0.020 0.000 0.640 325 V HN 0.679 nan 8.190 nan 0.000 0.445 326 L N -0.683 120.380 121.223 -0.266 0.000 2.005 326 L HA -0.184 4.156 4.340 0.000 0.000 0.207 326 L C 2.678 179.127 176.870 -0.702 0.000 1.072 326 L CA 1.630 56.181 54.840 -0.482 0.000 0.744 326 L CB -0.616 41.208 42.059 -0.393 0.000 0.895 326 L HN 0.315 nan 8.230 nan 0.000 0.433 327 E N 0.064 120.090 120.200 -0.289 0.000 2.085 327 E HA -0.210 4.140 4.350 0.000 0.000 0.194 327 E C 1.980 178.470 176.600 -0.183 0.000 0.994 327 E CA 1.067 57.426 56.400 -0.068 0.000 0.801 327 E CB -0.290 29.432 29.700 0.038 0.000 0.743 327 E HN 0.340 nan 8.360 nan 0.000 0.453 328 N N -0.183 118.306 118.700 -0.352 0.000 2.084 328 N HA -0.185 4.555 4.740 0.000 0.000 0.190 328 N C 1.824 177.084 175.510 -0.417 0.000 1.030 328 N CA 1.315 54.078 53.050 -0.479 0.000 0.849 328 N CB -0.314 37.544 38.487 -1.049 0.000 1.012 328 N HN 0.260 nan 8.380 nan 0.000 0.423 329 H N 1.055 119.760 119.070 -0.609 0.000 2.319 329 H HA -0.087 4.469 4.556 0.000 0.000 0.299 329 H C 1.858 177.091 175.328 -0.159 0.000 1.092 329 H CA 1.886 57.765 56.048 -0.281 0.000 1.302 329 H CB -0.274 29.323 29.762 -0.275 0.000 1.373 329 H HN 0.324 nan 8.280 nan 0.000 0.497 330 H N 0.001 118.948 119.070 -0.205 0.000 2.319 330 H HA -0.138 4.418 4.556 0.000 0.000 0.297 330 H C 2.718 177.920 175.328 -0.210 0.000 1.097 330 H CA 1.557 57.453 56.048 -0.253 0.000 1.285 330 H CB -0.713 28.953 29.762 -0.160 0.000 1.368 330 H HN 0.350 nan 8.280 nan 0.000 0.495 331 L N 0.164 121.393 121.223 0.011 0.000 2.017 331 L HA -0.175 4.165 4.340 0.000 0.000 0.208 331 L C 2.924 179.890 176.870 0.160 0.000 1.073 331 L CA 1.081 55.955 54.840 0.057 0.000 0.745 331 L CB -0.558 41.610 42.059 0.183 0.000 0.894 331 L HN 0.241 nan 8.230 nan 0.000 0.432 332 A N -0.375 122.521 122.820 0.126 0.000 1.865 332 A HA -0.190 4.130 4.320 0.000 0.000 0.217 332 A C 2.312 179.952 177.584 0.093 0.000 1.191 332 A CA 2.160 54.300 52.037 0.173 0.000 0.623 332 A CB -0.971 18.142 19.000 0.189 0.000 0.826 332 A HN 0.207 nan 8.150 nan 0.000 0.444 333 V N -0.116 119.743 119.914 -0.092 0.000 2.295 333 V HA -0.173 3.948 4.120 0.000 0.000 0.246 333 V C 2.835 178.881 176.094 -0.081 0.000 1.049 333 V CA 1.996 64.215 62.300 -0.136 0.000 1.024 333 V CB -1.544 30.103 31.823 -0.294 0.000 0.648 333 V HN 0.628 nan 8.190 nan 0.000 0.447 334 G N -0.879 107.859 108.800 -0.102 0.000 2.422 334 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 334 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 334 G C 1.443 176.419 174.900 0.127 0.000 1.146 334 G CA 0.788 45.845 45.100 -0.073 0.000 0.769 334 G HN 0.447 nan 8.290 nan 0.000 0.547 335 F N 0.850 120.923 119.950 0.205 0.000 2.234 335 F HA 0.159 4.686 4.527 0.000 0.000 0.296 335 F C 2.480 178.380 175.800 0.166 0.000 1.089 335 F CA 1.170 59.306 58.000 0.227 0.000 1.343 335 F CB -0.245 38.850 39.000 0.158 0.000 1.040 335 F HN 0.042 nan 8.300 nan 0.000 0.498 336 K N 1.098 121.673 120.400 0.291 0.000 2.032 336 K HA -0.147 4.173 4.320 0.000 0.000 0.209 336 K C 1.870 178.563 176.600 0.154 0.000 1.048 336 K CA 1.509 57.902 56.287 0.176 0.000 0.927 336 K CB -0.775 31.790 32.500 0.107 0.000 0.712 336 K HN 0.264 nan 8.250 nan 0.000 0.441 337 L N 0.456 121.760 121.223 0.135 0.000 2.261 337 L HA -0.163 4.177 4.340 0.000 0.000 0.216 337 L C 2.133 179.183 176.870 0.300 0.000 1.114 337 L CA 0.800 55.718 54.840 0.129 0.000 0.777 337 L CB -0.399 41.652 42.059 -0.015 0.000 0.910 337 L HN 0.207 nan 8.230 nan 0.000 0.440 338 L N -0.878 120.555 121.223 0.351 0.000 2.201 338 L HA -0.195 4.145 4.340 0.000 0.000 0.212 338 L C 2.523 179.481 176.870 0.147 0.000 1.105 338 L CA 0.950 55.923 54.840 0.222 0.000 0.775 338 L CB -0.350 41.812 42.059 0.171 0.000 0.913 338 L HN 0.339 nan 8.230 nan 0.000 0.440 339 Q N -0.142 119.744 119.800 0.143 0.000 2.224 339 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 339 Q C 0.725 176.775 176.000 0.083 0.000 0.970 339 Q CA 0.586 56.449 55.803 0.099 0.000 0.865 339 Q CB 0.048 28.841 28.738 0.090 0.000 0.922 339 Q HN 0.584 nan 8.270 nan 0.000 0.445 340 E N 1.198 121.454 120.200 0.094 0.000 3.368 340 E HA -0.074 4.276 4.350 0.000 0.000 0.320 340 E C 0.065 176.705 176.600 0.066 0.000 1.507 340 E CA -0.336 56.110 56.400 0.076 0.000 1.600 340 E CB 0.186 29.934 29.700 0.079 0.000 1.117 340 E HN -0.046 nan 8.360 nan 0.000 0.726 341 E N 2.699 122.933 120.200 0.057 0.000 2.463 341 E HA -0.140 4.210 4.350 0.000 0.000 0.248 341 E C -0.280 176.348 176.600 0.046 0.000 1.106 341 E CA 0.147 56.574 56.400 0.045 0.000 0.946 341 E CB -0.746 28.977 29.700 0.038 0.000 0.971 341 E HN 0.579 nan 8.360 nan 0.000 0.478 342 N N 3.274 121.996 118.700 0.037 0.000 2.693 342 N HA -0.315 4.425 4.740 0.000 0.000 0.255 342 N C -0.225 175.307 175.510 0.038 0.000 0.975 342 N CA 1.177 54.244 53.050 0.028 0.000 0.792 342 N CB -1.875 36.624 38.487 0.020 0.000 0.931 342 N HN 0.416 nan 8.380 nan 0.000 0.541 343 C N -1.390 117.950 119.300 0.067 0.000 2.673 343 C HA 0.108 4.568 4.460 0.000 0.000 0.264 343 C C 1.050 176.059 174.990 0.031 0.000 1.304 343 C CA 0.087 59.189 59.018 0.140 0.000 1.727 343 C CB -1.036 26.839 27.740 0.225 0.000 1.932 343 C HN 0.558 nan 8.230 nan 0.000 0.563 344 D N 1.953 122.340 120.400 -0.023 0.000 2.498 344 D HA 0.067 4.707 4.640 0.000 0.000 0.229 344 D C 1.357 177.532 176.300 -0.208 0.000 1.188 344 D CA -0.137 53.799 54.000 -0.105 0.000 1.028 344 D CB -0.268 40.526 40.800 -0.010 0.000 1.087 344 D HN 0.599 nan 8.370 nan 0.000 0.510 345 I N -1.217 119.072 120.570 -0.469 0.000 2.850 345 I HA -0.081 4.089 4.170 0.000 0.000 0.266 345 I C 0.537 176.346 176.117 -0.514 0.000 1.257 345 I CA 0.699 61.681 61.300 -0.531 0.000 1.465 345 I CB -0.390 37.150 38.000 -0.767 0.000 1.091 345 I HN 0.051 nan 8.210 nan 0.000 0.467 346 F N 2.075 121.920 119.950 -0.175 0.000 2.693 346 F HA 0.139 4.666 4.527 0.000 0.000 0.303 346 F C 2.409 178.163 175.800 -0.076 0.000 1.097 346 F CA -0.229 57.679 58.000 -0.154 0.000 1.330 346 F CB -0.634 38.230 39.000 -0.227 0.000 1.067 346 F HN 0.202 nan 8.300 nan 0.000 0.565 347 Q N 0.202 120.042 119.800 0.067 0.000 2.290 347 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 347 Q C 0.447 176.487 176.000 0.068 0.000 0.991 347 Q CA 1.967 57.804 55.803 0.056 0.000 0.893 347 Q CB -0.545 28.208 28.738 0.026 0.000 0.913 347 Q HN 0.272 nan 8.270 nan 0.000 0.428 348 N N 0.407 119.160 118.700 0.090 0.000 2.321 348 N HA 0.276 5.016 4.740 0.000 0.000 0.242 348 N C -0.715 174.872 175.510 0.128 0.000 1.141 348 N CA 0.100 53.208 53.050 0.097 0.000 0.864 348 N CB 0.561 39.106 38.487 0.097 0.000 1.100 348 N HN 0.249 nan 8.380 nan 0.000 0.510 349 L N 0.745 122.040 121.223 0.121 0.000 2.343 349 L HA 0.341 4.681 4.340 0.000 0.000 0.275 349 L C 1.195 178.103 176.870 0.065 0.000 1.056 349 L CA -0.745 54.165 54.840 0.117 0.000 0.804 349 L CB 1.226 43.320 42.059 0.058 0.000 1.203 349 L HN 0.054 nan 8.230 nan 0.000 0.440 350 T N -1.917 112.674 114.554 0.061 0.000 2.856 350 T HA 0.013 4.363 4.350 0.000 0.000 0.306 350 T C 1.032 175.735 174.700 0.005 0.000 1.062 350 T CA -0.344 61.775 62.100 0.032 0.000 1.083 350 T CB 1.043 69.930 68.868 0.032 0.000 0.984 350 T HN 0.748 nan 8.240 nan 0.000 0.542 351 K N 1.209 121.607 120.400 -0.003 0.000 2.074 351 K HA -0.221 4.099 4.320 0.000 0.000 0.209 351 K C 2.091 178.669 176.600 -0.036 0.000 1.048 351 K CA 1.776 58.050 56.287 -0.021 0.000 0.926 351 K CB -0.178 32.312 32.500 -0.018 0.000 0.713 351 K HN 0.681 nan 8.250 nan 0.000 0.444 352 K N 0.418 120.802 120.400 -0.026 0.000 2.057 352 K HA -0.149 4.171 4.320 0.000 0.000 0.207 352 K C 2.321 178.894 176.600 -0.045 0.000 1.049 352 K CA 1.761 58.027 56.287 -0.035 0.000 0.931 352 K CB -0.059 32.429 32.500 -0.021 0.000 0.714 352 K HN 0.264 nan 8.250 nan 0.000 0.440 353 Q N 0.390 120.171 119.800 -0.031 0.000 2.084 353 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 353 Q C 2.145 178.071 176.000 -0.122 0.000 0.978 353 Q CA 1.325 57.101 55.803 -0.045 0.000 0.844 353 Q CB -0.105 28.636 28.738 0.006 0.000 0.898 353 Q HN 0.260 nan 8.270 nan 0.000 0.426 354 R N 0.641 121.067 120.500 -0.124 0.000 2.105 354 R HA -0.170 4.170 4.340 0.000 0.000 0.239 354 R C 2.292 178.482 176.300 -0.184 0.000 1.135 354 R CA 1.483 57.470 56.100 -0.188 0.000 0.967 354 R CB -0.158 30.069 30.300 -0.122 0.000 0.861 354 R HN 0.364 nan 8.270 nan 0.000 0.442 355 Q N -0.129 119.593 119.800 -0.130 0.000 2.079 355 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 355 Q C 2.239 178.168 176.000 -0.119 0.000 0.974 355 Q CA 1.635 57.365 55.803 -0.123 0.000 0.840 355 Q CB 0.041 28.721 28.738 -0.096 0.000 0.898 355 Q HN 0.232 nan 8.270 nan 0.000 0.430 356 S N 1.206 116.842 115.700 -0.108 0.000 2.368 356 S HA -0.136 4.334 4.470 0.000 0.000 0.225 356 S C 1.904 176.464 174.600 -0.067 0.000 1.030 356 S CA 0.897 59.044 58.200 -0.087 0.000 0.999 356 S CB -0.272 62.891 63.200 -0.062 0.000 0.844 356 S HN 0.264 nan 8.310 nan 0.000 0.459 357 L N 1.760 122.903 121.223 -0.135 0.000 2.046 357 L HA -0.087 4.253 4.340 0.000 0.000 0.208 357 L C 2.483 179.312 176.870 -0.069 0.000 1.077 357 L CA 1.633 56.370 54.840 -0.173 0.000 0.747 357 L CB -0.267 41.527 42.059 -0.440 0.000 0.896 357 L HN 0.163 nan 8.230 nan 0.000 0.432 358 R N -0.418 120.021 120.500 -0.102 0.000 2.081 358 R HA -0.212 4.128 4.340 0.000 0.000 0.235 358 R C 2.458 178.787 176.300 0.048 0.000 1.131 358 R CA 1.738 57.817 56.100 -0.035 0.000 0.960 358 R CB -0.226 29.905 30.300 -0.282 0.000 0.856 358 R HN 0.298 nan 8.270 nan 0.000 0.436 359 K N 0.173 120.574 120.400 0.001 0.000 2.026 359 K HA -0.148 4.172 4.320 0.000 0.000 0.208 359 K C 2.165 178.845 176.600 0.134 0.000 1.048 359 K CA 1.910 58.224 56.287 0.045 0.000 0.929 359 K CB -0.074 32.423 32.500 -0.005 0.000 0.713 359 K HN 0.247 nan 8.250 nan 0.000 0.439 360 M N 0.297 119.988 119.600 0.152 0.000 2.117 360 M HA -0.175 4.305 4.480 0.000 0.000 0.262 360 M C 2.234 178.628 176.300 0.157 0.000 1.065 360 M CA 1.264 56.675 55.300 0.187 0.000 1.114 360 M CB -0.261 32.442 32.600 0.172 0.000 1.361 360 M HN -0.050 nan 8.290 nan 0.000 0.408 361 V N 0.915 120.945 119.914 0.193 0.000 2.287 361 V HA -0.277 3.843 4.120 0.000 0.000 0.248 361 V C 2.239 178.470 176.094 0.229 0.000 1.053 361 V CA 1.850 64.292 62.300 0.237 0.000 1.027 361 V CB -0.563 31.495 31.823 0.393 0.000 0.646 361 V HN 0.427 nan 8.190 nan 0.000 0.447 362 I N 0.071 120.813 120.570 0.287 0.000 2.163 362 I HA -0.253 3.917 4.170 0.000 0.000 0.243 362 I C 2.307 178.509 176.117 0.143 0.000 1.085 362 I CA 1.736 63.176 61.300 0.234 0.000 1.347 362 I CB -0.553 37.563 38.000 0.192 0.000 1.044 362 I HN 0.325 nan 8.210 nan 0.000 0.408 363 D N 0.909 121.386 120.400 0.129 0.000 2.117 363 D HA -0.135 4.505 4.640 0.000 0.000 0.197 363 D C 2.226 178.565 176.300 0.064 0.000 0.987 363 D CA 1.357 55.413 54.000 0.095 0.000 0.829 363 D CB -0.152 40.717 40.800 0.115 0.000 0.961 363 D HN 0.351 nan 8.370 nan 0.000 0.460 364 I N 0.216 120.826 120.570 0.066 0.000 2.193 364 I HA -0.205 3.965 4.170 0.000 0.000 0.240 364 I C 2.416 178.560 176.117 0.045 0.000 1.084 364 I CA 0.566 61.887 61.300 0.034 0.000 1.365 364 I CB -0.221 37.792 38.000 0.022 0.000 1.064 364 I HN -0.126 nan 8.210 nan 0.000 0.410 365 V N 1.207 121.164 119.914 0.071 0.000 2.332 365 V HA -0.270 3.850 4.120 0.000 0.000 0.248 365 V C 2.358 178.510 176.094 0.097 0.000 1.055 365 V CA 1.626 63.983 62.300 0.094 0.000 1.038 365 V CB -0.571 31.310 31.823 0.096 0.000 0.651 365 V HN 0.390 nan 8.190 nan 0.000 0.450 366 L N 0.070 121.338 121.223 0.076 0.000 2.353 366 L HA -0.092 4.248 4.340 0.000 0.000 0.220 366 L C 2.409 179.302 176.870 0.038 0.000 1.133 366 L CA 1.129 56.001 54.840 0.054 0.000 0.798 366 L CB -0.561 41.525 42.059 0.044 0.000 0.922 366 L HN 0.383 nan 8.230 nan 0.000 0.445 367 A N -0.533 122.303 122.820 0.027 0.000 2.208 367 A HA -0.061 4.259 4.320 0.000 0.000 0.209 367 A C 2.161 179.736 177.584 -0.017 0.000 1.161 367 A CA 1.122 53.146 52.037 -0.022 0.000 0.782 367 A CB -0.541 18.432 19.000 -0.045 0.000 0.816 367 A HN 0.459 nan 8.150 nan 0.000 0.477 368 T N -2.367 112.236 114.554 0.081 0.000 3.113 368 T HA 0.005 4.355 4.350 0.000 0.000 0.256 368 T C 0.487 175.305 174.700 0.198 0.000 1.131 368 T CA 0.380 62.590 62.100 0.184 0.000 1.074 368 T CB -0.416 68.595 68.868 0.238 0.000 0.944 368 T HN 0.291 nan 8.240 nan 0.000 0.516 369 D N 1.296 121.769 120.400 0.121 0.000 2.401 369 D HA 0.050 4.690 4.640 0.000 0.000 0.254 369 D C 1.192 177.563 176.300 0.119 0.000 1.192 369 D CA -0.349 53.718 54.000 0.112 0.000 0.885 369 D CB 0.670 41.506 40.800 0.061 0.000 1.147 369 D HN -0.056 nan 8.370 nan 0.000 0.478 370 M N 2.593 122.290 119.600 0.163 0.000 2.346 370 M HA -0.154 4.326 4.480 0.000 0.000 0.263 370 M C 1.855 178.249 176.300 0.156 0.000 1.064 370 M CA 0.876 56.291 55.300 0.191 0.000 1.083 370 M CB -1.082 31.628 32.600 0.184 0.000 1.399 370 M HN 0.529 nan 8.290 nan 0.000 0.435 371 S N -0.817 114.945 115.700 0.104 0.000 2.603 371 S HA -0.026 4.444 4.470 0.000 0.000 0.229 371 S C 1.386 176.026 174.600 0.067 0.000 0.972 371 S CA 0.450 58.700 58.200 0.082 0.000 0.935 371 S CB -0.220 63.012 63.200 0.055 0.000 0.769 371 S HN 0.505 nan 8.310 nan 0.000 0.536 372 K N -0.262 120.170 120.400 0.054 0.000 2.358 372 K HA 0.173 4.493 4.320 0.000 0.000 0.200 372 K C 1.257 177.841 176.600 -0.027 0.000 1.030 372 K CA 0.119 56.408 56.287 0.003 0.000 1.097 372 K CB -0.015 32.468 32.500 -0.028 0.000 0.862 372 K HN 0.469 nan 8.250 nan 0.000 0.534 373 H N 1.882 120.921 119.070 -0.052 0.000 2.290 373 H HA -0.098 4.458 4.556 0.000 0.000 0.298 373 H C 1.979 177.305 175.328 -0.003 0.000 1.087 373 H CA 1.953 57.976 56.048 -0.041 0.000 1.291 373 H CB 0.186 30.022 29.762 0.124 0.000 1.369 373 H HN -0.058 nan 8.280 nan 0.000 0.492 374 M N 0.583 120.130 119.600 -0.087 0.000 2.082 374 M HA -0.198 4.282 4.480 0.000 0.000 0.258 374 M C 1.912 178.131 176.300 -0.134 0.000 1.069 374 M CA 1.389 56.614 55.300 -0.124 0.000 1.102 374 M CB -1.006 31.599 32.600 0.009 0.000 1.336 374 M HN 0.456 nan 8.290 nan 0.000 0.404 375 N N 0.401 119.048 118.700 -0.088 0.000 2.084 375 N HA -0.088 4.652 4.740 0.000 0.000 0.190 375 N C 2.015 177.465 175.510 -0.100 0.000 1.030 375 N CA 1.032 54.038 53.050 -0.073 0.000 0.849 375 N CB -0.450 38.009 38.487 -0.046 0.000 1.012 375 N HN 0.352 nan 8.380 nan 0.000 0.423 376 L N 0.658 121.796 121.223 -0.141 0.000 2.012 376 L HA -0.176 4.164 4.340 0.000 0.000 0.210 376 L C 2.331 179.119 176.870 -0.137 0.000 1.073 376 L CA 0.946 55.698 54.840 -0.148 0.000 0.748 376 L CB -0.275 41.648 42.059 -0.227 0.000 0.891 376 L HN 0.135 nan 8.230 nan 0.000 0.431 377 L N -0.196 120.895 121.223 -0.220 0.000 2.083 377 L HA -0.143 4.197 4.340 0.000 0.000 0.209 377 L C 2.569 179.382 176.870 -0.095 0.000 1.083 377 L CA 2.018 56.753 54.840 -0.175 0.000 0.752 377 L CB -0.774 41.098 42.059 -0.312 0.000 0.899 377 L HN 0.180 nan 8.230 nan 0.000 0.433 378 A N -0.677 122.087 122.820 -0.093 0.000 1.883 378 A HA -0.227 4.093 4.320 0.000 0.000 0.217 378 A C 2.006 179.566 177.584 -0.039 0.000 1.186 378 A CA 1.958 53.963 52.037 -0.052 0.000 0.624 378 A CB -0.876 18.097 19.000 -0.045 0.000 0.822 378 A HN 0.539 nan 8.150 nan 0.000 0.444 379 D N -0.574 119.800 120.400 -0.043 0.000 2.178 379 D HA -0.104 4.536 4.640 0.000 0.000 0.202 379 D C 1.801 178.085 176.300 -0.026 0.000 0.974 379 D CA 1.063 55.044 54.000 -0.032 0.000 0.841 379 D CB -0.309 40.471 40.800 -0.032 0.000 0.953 379 D HN 0.353 nan 8.370 nan 0.000 0.478 380 L N 1.188 122.396 121.223 -0.025 0.000 2.056 380 L HA -0.113 4.227 4.340 0.000 0.000 0.207 380 L C 1.981 178.840 176.870 -0.018 0.000 1.078 380 L CA 1.681 56.515 54.840 -0.009 0.000 0.749 380 L CB -0.186 41.882 42.059 0.016 0.000 0.901 380 L HN -0.178 nan 8.230 nan 0.000 0.433 381 K N -1.336 119.052 120.400 -0.019 0.000 2.057 381 K HA -0.126 4.194 4.320 0.000 0.000 0.207 381 K C 1.870 178.456 176.600 -0.022 0.000 1.049 381 K CA 1.852 58.128 56.287 -0.017 0.000 0.931 381 K CB -0.378 32.115 32.500 -0.011 0.000 0.714 381 K HN 0.345 nan 8.250 nan 0.000 0.440 382 T N 1.440 115.981 114.554 -0.022 0.000 2.803 382 T HA -0.163 4.187 4.350 0.000 0.000 0.269 382 T C 1.652 176.335 174.700 -0.027 0.000 1.052 382 T CA 1.284 63.371 62.100 -0.022 0.000 1.136 382 T CB -0.054 68.802 68.868 -0.020 0.000 0.864 382 T HN 0.260 nan 8.240 nan 0.000 0.467 383 M N 0.531 120.112 119.600 -0.031 0.000 2.388 383 M HA 0.032 4.512 4.480 0.000 0.000 0.265 383 M C 1.857 178.125 176.300 -0.053 0.000 1.088 383 M CA 0.820 56.096 55.300 -0.040 0.000 1.134 383 M CB 0.037 32.614 32.600 -0.038 0.000 1.384 383 M HN 0.039 nan 8.290 nan 0.000 0.447 384 V N 0.851 120.733 119.914 -0.054 0.000 2.427 384 V HA -0.146 3.974 4.120 0.000 0.000 0.248 384 V C 0.836 176.896 176.094 -0.057 0.000 1.051 384 V CA 1.286 63.547 62.300 -0.066 0.000 1.048 384 V CB -0.763 31.024 31.823 -0.059 0.000 0.666 384 V HN 0.495 nan 8.190 nan 0.000 0.456 385 E N -0.063 120.111 120.200 -0.044 0.000 2.342 385 E HA 0.308 4.658 4.350 0.000 0.000 0.257 385 E C 1.074 177.650 176.600 -0.040 0.000 1.150 385 E CA 0.668 57.044 56.400 -0.040 0.000 0.926 385 E CB 0.322 30.005 29.700 -0.030 0.000 1.074 385 E HN 0.396 nan 8.360 nan 0.000 0.449 386 T N -1.605 112.927 114.554 -0.038 0.000 4.386 386 T HA -0.297 4.053 4.350 0.000 0.000 0.320 386 T C 0.081 174.755 174.700 -0.044 0.000 0.916 386 T CA 1.468 63.546 62.100 -0.036 0.000 2.028 386 T CB -1.423 67.427 68.868 -0.030 0.000 1.935 386 T HN 0.508 nan 8.240 nan 0.000 0.894 387 K N 1.573 121.941 120.400 -0.052 0.000 2.383 387 K HA 0.217 4.537 4.320 0.000 0.000 0.286 387 K C -0.102 176.463 176.600 -0.059 0.000 1.051 387 K CA -0.253 55.996 56.287 -0.063 0.000 0.974 387 K CB 0.358 32.813 32.500 -0.075 0.000 0.968 387 K HN 0.530 nan 8.250 nan 0.000 0.475 388 K N 3.654 124.018 120.400 -0.060 0.000 2.281 388 K HA 0.272 4.592 4.320 0.000 0.000 0.272 388 K C -0.825 175.738 176.600 -0.062 0.000 1.048 388 K CA -0.686 55.568 56.287 -0.055 0.000 0.898 388 K CB 1.669 34.139 32.500 -0.049 0.000 1.128 388 K HN 0.252 nan 8.250 nan 0.000 0.460 389 V N 1.956 121.837 119.914 -0.056 0.000 2.715 389 V HA 0.274 4.394 4.120 0.000 0.000 0.310 389 V C 0.461 176.527 176.094 -0.047 0.000 1.054 389 V CA -0.979 61.287 62.300 -0.056 0.000 0.928 389 V CB 1.930 33.720 31.823 -0.054 0.000 1.007 389 V HN 0.890 nan 8.190 nan 0.000 0.437 390 T N 0.050 114.576 114.554 -0.046 0.000 2.868 390 T HA 0.181 4.531 4.350 0.000 0.000 0.292 390 T C 1.500 176.181 174.700 -0.032 0.000 1.028 390 T CA 0.192 62.269 62.100 -0.038 0.000 1.059 390 T CB 1.176 70.021 68.868 -0.039 0.000 0.991 390 T HN 0.926 nan 8.240 nan 0.000 0.531 391 S N 1.949 117.633 115.700 -0.027 0.000 2.381 391 S HA -0.273 4.197 4.470 0.000 0.000 0.230 391 S C 2.261 176.849 174.600 -0.021 0.000 1.052 391 S CA 1.825 60.011 58.200 -0.022 0.000 1.068 391 S CB -1.665 61.524 63.200 -0.019 0.000 0.918 391 S HN 1.086 nan 8.310 nan 0.000 0.448 392 S N 1.474 117.161 115.700 -0.022 0.000 2.370 392 S HA 0.211 4.681 4.470 0.000 0.000 0.226 392 S C 1.852 176.439 174.600 -0.021 0.000 1.033 392 S CA 1.311 59.498 58.200 -0.020 0.000 1.011 392 S CB -1.110 62.078 63.200 -0.021 0.000 0.852 392 S HN 1.616 nan 8.310 nan 0.000 0.457 393 G N -0.417 108.366 108.800 -0.027 0.000 2.613 393 G HA2 -0.042 3.918 3.960 0.000 0.000 0.199 393 G HA3 -0.042 3.918 3.960 0.000 0.000 0.199 393 G C -0.102 174.773 174.900 -0.042 0.000 0.991 393 G CA -0.191 44.892 45.100 -0.028 0.000 0.756 393 G HN 0.555 nan 8.290 nan 0.000 0.515 394 V N 2.751 122.637 119.914 -0.046 0.000 2.686 394 V HA 0.439 4.559 4.120 0.000 0.000 0.295 394 V C 1.362 177.410 176.094 -0.076 0.000 1.055 394 V CA -0.357 61.907 62.300 -0.061 0.000 1.050 394 V CB 1.421 33.209 31.823 -0.057 0.000 0.984 394 V HN 0.320 nan 8.190 nan 0.000 0.482 395 L N 4.575 125.739 121.223 -0.098 0.000 2.473 395 L HA 0.305 4.645 4.340 0.000 0.000 0.268 395 L C -0.249 176.550 176.870 -0.117 0.000 1.215 395 L CA -0.101 54.671 54.840 -0.113 0.000 0.823 395 L CB 0.394 42.369 42.059 -0.140 0.000 1.099 395 L HN 0.454 nan 8.230 nan 0.000 0.483 396 L N 3.981 125.141 121.223 -0.105 0.000 2.353 396 L HA 0.417 4.757 4.340 0.000 0.000 0.270 396 L C -0.850 175.960 176.870 -0.100 0.000 1.003 396 L CA -0.096 54.686 54.840 -0.097 0.000 0.862 396 L CB 1.071 43.088 42.059 -0.070 0.000 1.221 396 L HN 0.409 nan 8.230 nan 0.000 0.430 397 L N 3.735 124.882 121.223 -0.126 0.000 2.301 397 L HA 0.273 4.614 4.340 0.000 0.000 0.278 397 L C 0.853 177.674 176.870 -0.080 0.000 1.022 397 L CA -0.501 54.272 54.840 -0.111 0.000 0.854 397 L CB 1.152 43.113 42.059 -0.163 0.000 1.226 397 L HN 0.615 nan 8.230 nan 0.000 0.429 398 D N 2.499 122.870 120.400 -0.047 0.000 2.087 398 D HA -0.112 4.528 4.640 0.000 0.000 0.201 398 D C 0.424 176.726 176.300 0.005 0.000 0.980 398 D CA 0.803 54.790 54.000 -0.023 0.000 0.849 398 D CB -0.152 40.639 40.800 -0.016 0.000 1.001 398 D HN 0.533 nan 8.370 nan 0.000 0.452 399 N N -0.259 118.453 118.700 0.020 0.000 2.413 399 N HA -0.077 4.663 4.740 0.000 0.000 0.266 399 N C 0.918 176.487 175.510 0.097 0.000 1.238 399 N CA -0.597 52.491 53.050 0.064 0.000 0.972 399 N CB 0.986 39.512 38.487 0.064 0.000 1.210 399 N HN 0.170 nan 8.380 nan 0.000 0.547 400 Y N 0.975 121.290 120.300 0.025 0.000 2.133 400 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 400 Y C 2.787 178.718 175.900 0.051 0.000 1.134 400 Y CA 2.802 60.928 58.100 0.044 0.000 1.133 400 Y CB -0.705 37.777 38.460 0.037 0.000 0.987 400 Y HN 0.697 nan 8.280 nan 0.000 0.502 401 S N -0.510 115.194 115.700 0.007 0.000 2.440 401 S HA -0.222 4.248 4.470 0.000 0.000 0.240 401 S C 1.548 176.075 174.600 -0.122 0.000 1.014 401 S CA 1.842 59.979 58.200 -0.105 0.000 0.980 401 S CB -0.604 62.624 63.200 0.048 0.000 0.775 401 S HN 0.607 nan 8.310 nan 0.000 0.499 402 D N 1.077 121.433 120.400 -0.074 0.000 2.149 402 D HA 0.138 4.778 4.640 0.000 0.000 0.206 402 D C 2.449 178.725 176.300 -0.040 0.000 0.967 402 D CA 0.789 54.760 54.000 -0.048 0.000 0.848 402 D CB -0.129 40.653 40.800 -0.031 0.000 0.998 402 D HN 0.391 nan 8.370 nan 0.000 0.474 403 R N 0.016 120.489 120.500 -0.044 0.000 2.075 403 R HA -0.035 4.305 4.340 0.000 0.000 0.232 403 R C 2.152 178.485 176.300 0.055 0.000 1.126 403 R CA 0.559 56.715 56.100 0.093 0.000 0.963 403 R CB -0.311 30.073 30.300 0.140 0.000 0.858 403 R HN 0.173 nan 8.270 nan 0.000 0.435 404 I N 1.380 121.788 120.570 -0.269 0.000 2.493 404 I HA -0.226 3.944 4.170 0.000 0.000 0.254 404 I C 2.328 178.358 176.117 -0.145 0.000 1.160 404 I CA 1.404 62.511 61.300 -0.322 0.000 1.445 404 I CB -0.166 37.374 38.000 -0.767 0.000 1.086 404 I HN 0.140 nan 8.210 nan 0.000 0.433 405 Q N -0.546 119.191 119.800 -0.105 0.000 2.123 405 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 405 Q C 2.182 178.202 176.000 0.033 0.000 0.966 405 Q CA 1.747 57.527 55.803 -0.038 0.000 0.845 405 Q CB 0.106 28.824 28.738 -0.034 0.000 0.907 405 Q HN 0.431 nan 8.270 nan 0.000 0.439 406 V N 0.807 120.778 119.914 0.096 0.000 2.379 406 V HA -0.245 3.875 4.120 0.000 0.000 0.245 406 V C 2.214 178.424 176.094 0.194 0.000 1.044 406 V CA 1.302 63.736 62.300 0.222 0.000 1.036 406 V CB -0.419 31.600 31.823 0.326 0.000 0.664 406 V HN 0.391 nan 8.190 nan 0.000 0.453 407 L N -0.642 120.613 121.223 0.054 0.000 2.093 407 L HA -0.222 4.118 4.340 0.000 0.000 0.208 407 L C 2.663 179.490 176.870 -0.071 0.000 1.085 407 L CA 1.543 56.319 54.840 -0.107 0.000 0.755 407 L CB -0.522 41.416 42.059 -0.201 0.000 0.904 407 L HN 0.384 nan 8.230 nan 0.000 0.435 408 Q N -0.175 119.603 119.800 -0.037 0.000 1.993 408 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 408 Q C 2.072 178.056 176.000 -0.027 0.000 0.984 408 Q CA 1.544 57.325 55.803 -0.036 0.000 0.837 408 Q CB -0.089 28.627 28.738 -0.037 0.000 0.902 408 Q HN 0.481 nan 8.270 nan 0.000 0.423 409 N N 0.292 118.996 118.700 0.005 0.000 2.289 409 N HA -0.167 4.573 4.740 0.000 0.000 0.184 409 N C 1.698 177.097 175.510 -0.184 0.000 1.016 409 N CA 0.999 54.058 53.050 0.014 0.000 0.872 409 N CB -0.124 38.437 38.487 0.124 0.000 0.973 409 N HN 0.309 nan 8.380 nan 0.000 0.433 410 M N 0.701 120.157 119.600 -0.240 0.000 2.064 410 M HA -0.124 4.356 4.480 0.000 0.000 0.260 410 M C 1.817 177.868 176.300 -0.415 0.000 1.073 410 M CA 1.410 56.360 55.300 -0.583 0.000 1.124 410 M CB -0.013 32.404 32.600 -0.305 0.000 1.326 410 M HN -0.154 nan 8.290 nan 0.000 0.410 411 V N -0.031 119.746 119.914 -0.228 0.000 2.594 411 V HA -0.271 3.849 4.120 0.000 0.000 0.253 411 V C 2.317 178.312 176.094 -0.165 0.000 1.069 411 V CA 2.177 64.362 62.300 -0.191 0.000 1.082 411 V CB -1.357 30.381 31.823 -0.141 0.000 0.680 411 V HN 0.610 nan 8.190 nan 0.000 0.469 412 H N -0.625 118.312 119.070 -0.222 0.000 2.357 412 H HA -0.144 4.412 4.556 0.000 0.000 0.301 412 H C 2.233 177.430 175.328 -0.219 0.000 1.082 412 H CA 2.102 58.053 56.048 -0.161 0.000 1.342 412 H CB -0.482 29.220 29.762 -0.101 0.000 1.389 412 H HN 0.398 nan 8.280 nan 0.000 0.511 413 C N 0.263 119.282 119.300 -0.468 0.000 2.446 413 C HA 0.035 4.495 4.460 0.000 0.000 0.277 413 C C 3.097 177.956 174.990 -0.218 0.000 1.275 413 C CA 0.969 59.553 59.018 -0.724 0.000 1.727 413 C CB -1.274 25.584 27.740 -1.471 0.000 2.010 413 C HN 0.779 nan 8.230 nan 0.000 0.486 414 A N 0.387 123.089 122.820 -0.196 0.000 1.908 414 A HA -0.256 4.064 4.320 0.000 0.000 0.218 414 A C 1.852 179.362 177.584 -0.125 0.000 1.181 414 A CA 2.391 54.389 52.037 -0.064 0.000 0.627 414 A CB -0.776 18.137 19.000 -0.146 0.000 0.818 414 A HN 0.567 nan 8.150 nan 0.000 0.445 415 D N -0.588 119.700 120.400 -0.187 0.000 2.218 415 D HA -0.052 4.588 4.640 0.000 0.000 0.204 415 D C 0.962 177.269 176.300 0.011 0.000 0.976 415 D CA 0.824 54.751 54.000 -0.121 0.000 0.853 415 D CB -0.101 40.632 40.800 -0.111 0.000 0.939 415 D HN 0.393 nan 8.370 nan 0.000 0.481 416 L N 0.310 121.510 121.223 -0.038 0.000 3.108 416 L HA 0.226 4.566 4.340 0.000 0.000 0.251 416 L C 1.214 178.204 176.870 0.200 0.000 1.315 416 L CA -0.111 54.762 54.840 0.055 0.000 1.048 416 L CB 0.436 42.434 42.059 -0.102 0.000 1.432 416 L HN -0.012 nan 8.230 nan 0.000 0.543 417 S N -3.166 112.616 115.700 0.137 0.000 2.535 417 S HA 0.006 4.476 4.470 0.000 0.000 0.214 417 S C 1.181 175.704 174.600 -0.129 0.000 0.980 417 S CA -0.116 58.164 58.200 0.134 0.000 0.907 417 S CB -0.209 63.091 63.200 0.167 0.000 0.790 417 S HN 0.517 nan 8.310 nan 0.000 0.510 418 N N 3.098 121.696 118.700 -0.169 0.000 2.036 418 N HA -0.081 4.659 4.740 0.000 0.000 0.195 418 N C -1.319 173.935 175.510 -0.425 0.000 1.037 418 N CA 1.647 54.579 53.050 -0.196 0.000 0.855 418 N CB -1.037 37.409 38.487 -0.068 0.000 1.033 418 N HN 0.408 nan 8.380 nan 0.000 0.423 419 P HA -0.091 nan 4.420 nan 0.000 0.228 419 P C 0.946 177.865 177.300 -0.634 0.000 1.151 419 P CA 1.217 63.526 63.100 -1.318 0.000 0.770 419 P CB -0.088 31.197 31.700 -0.692 0.000 0.786 420 T N -5.485 108.816 114.554 -0.422 0.000 3.086 420 T HA 0.155 4.505 4.350 0.000 0.000 0.250 420 T C 0.836 175.529 174.700 -0.013 0.000 1.074 420 T CA -0.107 61.814 62.100 -0.299 0.000 0.988 420 T CB -0.171 68.337 68.868 -0.600 0.000 0.988 420 T HN -0.148 nan 8.240 nan 0.000 0.530 421 K N 1.967 122.329 120.400 -0.064 0.000 2.109 421 K HA 0.462 4.782 4.320 0.000 0.000 0.243 421 K C -2.809 173.817 176.600 0.043 0.000 1.006 421 K CA -2.694 53.578 56.287 -0.025 0.000 0.917 421 K CB 0.195 32.629 32.500 -0.110 0.000 1.081 421 K HN 0.017 nan 8.250 nan 0.000 0.468 422 P HA -0.071 nan 4.420 nan 0.000 0.264 422 P C 0.923 178.244 177.300 0.035 0.000 1.183 422 P CA 0.010 63.127 63.100 0.027 0.000 0.763 422 P CB 0.385 32.088 31.700 0.005 0.000 0.807 423 L N 3.887 125.101 121.223 -0.015 0.000 2.064 423 L HA -0.276 4.064 4.340 0.000 0.000 0.216 423 L C 2.277 179.057 176.870 -0.150 0.000 1.077 423 L CA 1.980 56.757 54.840 -0.105 0.000 0.766 423 L CB -1.026 40.815 42.059 -0.364 0.000 0.890 423 L HN 0.472 nan 8.230 nan 0.000 0.435 424 Q N -0.945 118.772 119.800 -0.138 0.000 2.135 424 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 424 Q C 2.251 178.192 176.000 -0.097 0.000 0.981 424 Q CA 2.143 57.867 55.803 -0.132 0.000 0.856 424 Q CB -0.131 28.561 28.738 -0.077 0.000 0.902 424 Q HN 0.633 nan 8.270 nan 0.000 0.425 425 L N -0.551 120.651 121.223 -0.036 0.000 2.023 425 L HA -0.182 4.159 4.340 0.000 0.000 0.205 425 L C 2.518 179.514 176.870 0.209 0.000 1.073 425 L CA 1.157 56.009 54.840 0.020 0.000 0.745 425 L CB -0.850 41.232 42.059 0.038 0.000 0.900 425 L HN 0.306 nan 8.230 nan 0.000 0.435 426 Y N 1.704 122.096 120.300 0.153 0.000 2.102 426 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 426 Y C 2.708 178.750 175.900 0.238 0.000 1.178 426 Y CA 1.611 59.873 58.100 0.269 0.000 1.146 426 Y CB -0.575 37.992 38.460 0.179 0.000 0.968 426 Y HN 0.068 nan 8.280 nan 0.000 0.504 427 R N -0.175 120.339 120.500 0.025 0.000 2.105 427 R HA -0.203 4.137 4.340 0.000 0.000 0.239 427 R C 2.312 178.584 176.300 -0.048 0.000 1.135 427 R CA 1.810 57.856 56.100 -0.089 0.000 0.967 427 R CB -0.408 29.756 30.300 -0.226 0.000 0.861 427 R HN 0.546 nan 8.270 nan 0.000 0.442 428 Q N -0.573 119.144 119.800 -0.138 0.000 2.084 428 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 428 Q C 1.870 177.778 176.000 -0.153 0.000 0.978 428 Q CA 1.553 57.155 55.803 -0.335 0.000 0.844 428 Q CB -0.140 28.101 28.738 -0.828 0.000 0.898 428 Q HN 0.474 nan 8.270 nan 0.000 0.426 429 W N 0.603 121.988 121.300 0.143 0.000 2.355 429 W HA -0.165 4.495 4.660 0.000 0.000 0.309 429 W C 2.503 179.094 176.519 0.120 0.000 1.206 429 W CA 1.117 58.610 57.345 0.247 0.000 1.284 429 W CB -0.353 29.315 29.460 0.346 0.000 1.145 429 W HN 0.077 nan 8.180 nan 0.000 0.502 430 T N 0.077 114.803 114.554 0.287 0.000 2.759 430 T HA -0.220 4.130 4.350 0.000 0.000 0.269 430 T C 1.026 175.697 174.700 -0.048 0.000 1.042 430 T CA 1.814 63.938 62.100 0.040 0.000 1.140 430 T CB -0.494 68.352 68.868 -0.037 0.000 0.864 430 T HN 0.077 nan 8.240 nan 0.000 0.455 431 D N 0.773 121.167 120.400 -0.011 0.000 2.117 431 D HA -0.015 4.625 4.640 0.000 0.000 0.198 431 D C 2.409 178.665 176.300 -0.072 0.000 0.982 431 D CA 0.908 54.879 54.000 -0.048 0.000 0.828 431 D CB -0.194 40.572 40.800 -0.058 0.000 0.967 431 D HN 0.331 nan 8.370 nan 0.000 0.464 432 R N -0.030 120.465 120.500 -0.009 0.000 2.066 432 R HA -0.058 4.282 4.340 0.000 0.000 0.232 432 R C 2.298 178.557 176.300 -0.069 0.000 1.131 432 R CA 0.527 56.646 56.100 0.031 0.000 0.955 432 R CB -0.317 30.098 30.300 0.192 0.000 0.851 432 R HN 0.110 nan 8.270 nan 0.000 0.432 433 I N 0.485 120.946 120.570 -0.181 0.000 2.286 433 I HA -0.232 3.939 4.170 0.000 0.000 0.248 433 I C 1.754 177.297 176.117 -0.957 0.000 1.115 433 I CA 1.546 62.406 61.300 -0.733 0.000 1.392 433 I CB 0.027 37.364 38.000 -1.105 0.000 1.065 433 I HN 0.134 nan 8.210 nan 0.000 0.418 434 M N -0.537 118.650 119.600 -0.688 0.000 2.254 434 M HA -0.132 4.348 4.480 0.000 0.000 0.265 434 M C 2.174 178.027 176.300 -0.745 0.000 1.066 434 M CA 1.255 56.068 55.300 -0.812 0.000 1.123 434 M CB -1.384 30.872 32.600 -0.574 0.000 1.388 434 M HN 0.358 nan 8.290 nan 0.000 0.425 435 E N 0.318 120.316 120.200 -0.336 0.000 2.204 435 E HA -0.211 4.139 4.350 0.000 0.000 0.194 435 E C 1.840 178.396 176.600 -0.073 0.000 0.989 435 E CA 0.987 57.325 56.400 -0.102 0.000 0.824 435 E CB 0.209 29.892 29.700 -0.028 0.000 0.756 435 E HN 0.588 nan 8.360 nan 0.000 0.477 436 E N -0.816 119.294 120.200 -0.151 0.000 2.140 436 E HA -0.093 4.257 4.350 0.000 0.000 0.191 436 E C 1.658 178.303 176.600 0.074 0.000 0.973 436 E CA 0.200 56.584 56.400 -0.026 0.000 0.829 436 E CB 0.046 29.734 29.700 -0.020 0.000 0.781 436 E HN 0.183 nan 8.360 nan 0.000 0.466 437 F N 0.440 120.248 119.950 -0.236 0.000 2.134 437 F HA -0.153 4.374 4.527 0.000 0.000 0.299 437 F C 1.980 177.723 175.800 -0.095 0.000 1.097 437 F CA 0.818 58.682 58.000 -0.227 0.000 1.264 437 F CB -0.967 37.815 39.000 -0.364 0.000 1.001 437 F HN 0.103 nan 8.300 nan 0.000 0.479 438 F N 0.046 120.080 119.950 0.141 0.000 2.134 438 F HA -0.097 4.430 4.527 0.000 0.000 0.299 438 F C -0.225 175.580 175.800 0.009 0.000 1.097 438 F CA 0.753 58.778 58.000 0.040 0.000 1.264 438 F CB -2.703 36.297 39.000 -0.000 0.000 1.001 438 F HN 0.009 nan 8.300 nan 0.000 0.479 439 P HA -0.181 nan 4.420 nan 0.000 0.220 439 P C 1.694 179.012 177.300 0.031 0.000 1.148 439 P CA 1.489 64.645 63.100 0.093 0.000 0.803 439 P CB -0.152 31.590 31.700 0.071 0.000 0.782 440 Q N -0.454 119.348 119.800 0.003 0.000 2.083 440 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 440 Q C 2.180 178.170 176.000 -0.017 0.000 0.969 440 Q CA 1.816 57.537 55.803 -0.137 0.000 0.838 440 Q CB -0.967 27.663 28.738 -0.180 0.000 0.900 440 Q HN 0.149 nan 8.270 nan 0.000 0.436 441 G N 0.647 109.488 108.800 0.068 0.000 2.422 441 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 441 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 441 G C 0.945 175.896 174.900 0.085 0.000 1.146 441 G CA 1.061 46.219 45.100 0.097 0.000 0.769 441 G HN 0.370 nan 8.290 nan 0.000 0.547 442 D N 0.418 120.861 120.400 0.073 0.000 2.097 442 D HA -0.052 4.588 4.640 0.000 0.000 0.197 442 D C 2.673 179.022 176.300 0.082 0.000 0.984 442 D CA 0.453 54.489 54.000 0.061 0.000 0.826 442 D CB -0.217 40.613 40.800 0.050 0.000 0.973 442 D HN 0.076 nan 8.370 nan 0.000 0.460 443 R N 0.927 121.475 120.500 0.081 0.000 2.103 443 R HA -0.140 4.201 4.340 0.000 0.000 0.242 443 R C 2.092 178.523 176.300 0.218 0.000 1.142 443 R CA 1.014 57.194 56.100 0.134 0.000 0.960 443 R CB -0.482 29.865 30.300 0.078 0.000 0.858 443 R HN 0.484 nan 8.270 nan 0.000 0.439 444 E N -0.222 120.119 120.200 0.235 0.000 2.150 444 E HA -0.133 4.217 4.350 0.000 0.000 0.193 444 E C 2.150 178.826 176.600 0.127 0.000 0.985 444 E CA 0.486 57.021 56.400 0.225 0.000 0.814 444 E CB -0.115 29.714 29.700 0.215 0.000 0.752 444 E HN 0.240 nan 8.360 nan 0.000 0.466 445 R N 1.156 121.719 120.500 0.105 0.000 2.075 445 R HA -0.150 4.190 4.340 0.000 0.000 0.232 445 R C 1.952 178.295 176.300 0.072 0.000 1.126 445 R CA 1.406 57.555 56.100 0.081 0.000 0.963 445 R CB 0.112 30.460 30.300 0.080 0.000 0.858 445 R HN 0.171 nan 8.270 nan 0.000 0.435 446 E N -0.183 120.064 120.200 0.079 0.000 2.031 446 E HA -0.171 4.179 4.350 0.000 0.000 0.193 446 E C 2.019 178.656 176.600 0.061 0.000 0.994 446 E CA 0.881 57.322 56.400 0.067 0.000 0.800 446 E CB -0.054 29.691 29.700 0.074 0.000 0.752 446 E HN 0.163 nan 8.360 nan 0.000 0.447 447 R N -0.339 120.205 120.500 0.074 0.000 2.249 447 R HA -0.099 4.241 4.340 0.000 0.000 0.230 447 R C 1.494 177.811 176.300 0.029 0.000 1.121 447 R CA 1.067 57.196 56.100 0.047 0.000 0.997 447 R CB -0.476 29.848 30.300 0.041 0.000 0.867 447 R HN 0.466 nan 8.270 nan 0.000 0.465 448 G N 0.377 109.201 108.800 0.039 0.000 2.143 448 G HA2 -0.297 3.663 3.960 0.000 0.000 0.249 448 G HA3 -0.297 3.663 3.960 0.000 0.000 0.249 448 G C 0.225 175.139 174.900 0.023 0.000 0.981 448 G CA 0.437 45.554 45.100 0.028 0.000 0.665 448 G HN 0.228 nan 8.290 nan 0.000 0.528 449 M N 0.242 119.859 119.600 0.029 0.000 2.202 449 M HA 0.432 4.912 4.480 0.000 0.000 0.316 449 M C 0.753 177.073 176.300 0.034 0.000 1.138 449 M CA -0.382 54.930 55.300 0.020 0.000 1.151 449 M CB 0.457 33.066 32.600 0.015 0.000 1.422 449 M HN 0.262 nan 8.290 nan 0.000 0.471 450 E N 2.008 122.223 120.200 0.024 0.000 2.351 450 E HA 0.065 4.415 4.350 0.000 0.000 0.266 450 E C -0.977 175.649 176.600 0.043 0.000 1.031 450 E CA -0.165 56.251 56.400 0.028 0.000 0.911 450 E CB 0.283 29.993 29.700 0.016 0.000 0.986 450 E HN 0.303 nan 8.360 nan 0.000 0.446 451 I N 4.475 125.075 120.570 0.050 0.000 2.587 451 I HA -0.024 4.146 4.170 0.000 0.000 0.284 451 I C 0.439 176.582 176.117 0.044 0.000 1.134 451 I CA 0.181 61.517 61.300 0.060 0.000 1.410 451 I CB -0.060 37.979 38.000 0.064 0.000 1.392 451 I HN 0.518 nan 8.210 nan 0.000 0.545 452 S N 8.857 124.580 115.700 0.039 0.000 2.566 452 S HA 0.118 4.588 4.470 0.000 0.000 0.280 452 S C -1.916 172.675 174.600 -0.015 0.000 1.343 452 S CA -0.592 57.607 58.200 -0.002 0.000 1.036 452 S CB 0.111 63.288 63.200 -0.037 0.000 0.866 452 S HN 0.509 nan 8.310 nan 0.000 0.526 453 P HA 0.072 nan 4.420 nan 0.000 0.271 453 P C 0.478 177.754 177.300 -0.039 0.000 1.218 453 P CA 0.192 63.284 63.100 -0.013 0.000 0.780 453 P CB 0.425 32.116 31.700 -0.015 0.000 0.901 454 M N -0.587 119.037 119.600 0.040 0.000 2.884 454 M HA -0.245 4.235 4.480 0.000 0.000 0.174 454 M C 0.970 177.365 176.300 0.158 0.000 0.656 454 M CA 1.592 56.948 55.300 0.093 0.000 0.665 454 M CB -2.497 30.124 32.600 0.035 0.000 2.408 454 M HN 0.345 nan 8.290 nan 0.000 0.274 455 C N 0.675 120.013 119.300 0.065 0.000 2.576 455 C HA 0.105 4.565 4.460 0.000 0.000 0.267 455 C C 0.910 176.091 174.990 0.319 0.000 1.364 455 C CA 0.140 59.251 59.018 0.155 0.000 1.723 455 C CB -1.155 26.576 27.740 -0.014 0.000 1.778 455 C HN 0.426 nan 8.230 nan 0.000 0.572 456 D N 1.265 121.809 120.400 0.240 0.000 2.393 456 D HA 0.063 4.703 4.640 0.000 0.000 0.232 456 D C 1.381 177.656 176.300 -0.041 0.000 1.192 456 D CA 0.082 54.148 54.000 0.110 0.000 0.882 456 D CB 0.378 41.223 40.800 0.075 0.000 1.038 456 D HN 0.218 nan 8.370 nan 0.000 0.499 457 K N 2.928 123.089 120.400 -0.399 0.000 2.127 457 K HA -0.231 4.089 4.320 0.000 0.000 0.208 457 K C 0.644 176.806 176.600 -0.731 0.000 1.047 457 K CA 1.283 56.901 56.287 -1.115 0.000 0.927 457 K CB 0.027 31.917 32.500 -1.016 0.000 0.716 457 K HN 0.595 nan 8.250 nan 0.000 0.450 458 H N -0.819 118.129 119.070 -0.204 0.000 2.539 458 H HA 0.150 4.706 4.556 0.000 0.000 0.269 458 H C 0.305 175.598 175.328 -0.058 0.000 0.980 458 H CA 0.338 56.315 56.048 -0.118 0.000 1.152 458 H CB 0.415 30.133 29.762 -0.073 0.000 1.407 458 H HN 0.239 nan 8.280 nan 0.000 0.564 459 N N 0.365 119.090 118.700 0.042 0.000 2.471 459 N HA 0.209 4.949 4.740 0.000 0.000 0.270 459 N C -0.437 175.125 175.510 0.087 0.000 1.490 459 N CA 0.015 53.105 53.050 0.066 0.000 0.850 459 N CB 1.442 39.972 38.487 0.072 0.000 1.411 459 N HN 0.092 nan 8.380 nan 0.000 0.488 460 A N 0.266 123.149 122.820 0.105 0.000 2.293 460 A HA 0.667 4.987 4.320 0.000 0.000 0.302 460 A C 0.274 177.946 177.584 0.147 0.000 1.119 460 A CA -0.178 51.973 52.037 0.189 0.000 0.823 460 A CB 0.633 19.875 19.000 0.404 0.000 1.097 460 A HN 0.071 nan 8.150 nan 0.000 0.491 461 S N 1.644 117.427 115.700 0.138 0.000 2.062 461 S HA 0.224 4.694 4.470 0.000 0.000 0.163 461 S C 1.148 175.815 174.600 0.112 0.000 1.612 461 S CA -0.495 57.771 58.200 0.111 0.000 1.251 461 S CB 0.542 63.797 63.200 0.092 0.000 1.174 461 S HN 0.534 nan 8.310 nan 0.000 0.428 462 V N 1.671 121.663 119.914 0.129 0.000 2.277 462 V HA -0.329 3.791 4.120 0.000 0.000 0.255 462 V C 2.325 178.458 176.094 0.065 0.000 1.074 462 V CA 2.199 64.556 62.300 0.095 0.000 1.058 462 V CB -0.602 31.297 31.823 0.127 0.000 0.656 462 V HN 0.525 nan 8.190 nan 0.000 0.449 463 E N 0.020 120.302 120.200 0.137 0.000 2.031 463 E HA -0.173 4.178 4.350 0.000 0.000 0.193 463 E C 2.223 178.888 176.600 0.108 0.000 0.994 463 E CA 1.268 57.787 56.400 0.199 0.000 0.800 463 E CB -0.356 29.465 29.700 0.201 0.000 0.752 463 E HN 0.586 nan 8.360 nan 0.000 0.447 464 K N 0.325 120.783 120.400 0.096 0.000 2.063 464 K HA -0.083 4.237 4.320 0.000 0.000 0.208 464 K C 2.353 179.012 176.600 0.098 0.000 1.048 464 K CA 1.418 57.761 56.287 0.094 0.000 0.928 464 K CB -0.209 32.347 32.500 0.093 0.000 0.713 464 K HN -0.039 nan 8.250 nan 0.000 0.442 465 S N 1.007 116.757 115.700 0.085 0.000 2.370 465 S HA -0.159 4.311 4.470 0.000 0.000 0.226 465 S C 1.918 176.577 174.600 0.099 0.000 1.033 465 S CA 1.166 59.423 58.200 0.096 0.000 1.011 465 S CB -0.144 63.095 63.200 0.065 0.000 0.852 465 S HN 0.268 nan 8.310 nan 0.000 0.457 466 Q N 0.647 120.439 119.800 -0.013 0.000 2.079 466 Q HA 0.003 4.343 4.340 0.000 0.000 0.200 466 Q C 2.478 178.543 176.000 0.108 0.000 0.974 466 Q CA 0.967 56.753 55.803 -0.028 0.000 0.840 466 Q CB -0.909 27.485 28.738 -0.572 0.000 0.898 466 Q HN 0.451 nan 8.270 nan 0.000 0.430 467 V N 0.463 120.426 119.914 0.082 0.000 2.343 467 V HA -0.200 3.921 4.120 0.000 0.000 0.247 467 V C 2.291 178.393 176.094 0.014 0.000 1.051 467 V CA 1.959 64.308 62.300 0.082 0.000 1.036 467 V CB -1.229 30.643 31.823 0.080 0.000 0.654 467 V HN 0.432 nan 8.190 nan 0.000 0.451 468 G N -0.873 107.973 108.800 0.075 0.000 2.404 468 G HA2 -0.284 3.676 3.960 0.000 0.000 0.215 468 G HA3 -0.284 3.676 3.960 0.000 0.000 0.215 468 G C 1.531 176.514 174.900 0.138 0.000 1.174 468 G CA 0.852 45.999 45.100 0.078 0.000 0.780 468 G HN 0.445 nan 8.290 nan 0.000 0.537 469 F N 1.685 121.685 119.950 0.084 0.000 2.126 469 F HA -0.055 4.472 4.527 0.000 0.000 0.299 469 F C 2.417 178.247 175.800 0.051 0.000 1.096 469 F CA 1.045 59.100 58.000 0.091 0.000 1.255 469 F CB -0.233 38.805 39.000 0.063 0.000 0.997 469 F HN 0.119 nan 8.300 nan 0.000 0.479 470 I N -0.258 120.277 120.570 -0.059 0.000 2.286 470 I HA -0.252 3.918 4.170 0.000 0.000 0.245 470 I C 2.033 178.079 176.117 -0.118 0.000 1.104 470 I CA 1.346 62.568 61.300 -0.129 0.000 1.397 470 I CB -0.613 37.398 38.000 0.019 0.000 1.072 470 I HN 0.020 nan 8.210 nan 0.000 0.417 471 D N 0.407 120.667 120.400 -0.234 0.000 2.117 471 D HA -0.180 4.460 4.640 0.000 0.000 0.197 471 D C 2.022 178.117 176.300 -0.343 0.000 0.987 471 D CA 1.738 55.505 54.000 -0.389 0.000 0.829 471 D CB -0.201 40.175 40.800 -0.707 0.000 0.961 471 D HN 0.366 nan 8.370 nan 0.000 0.460 472 Y N -0.355 119.974 120.300 0.049 0.000 2.397 472 Y HA 0.096 4.646 4.550 0.000 0.000 0.292 472 Y C 2.043 177.972 175.900 0.047 0.000 1.115 472 Y CA 0.140 58.278 58.100 0.063 0.000 1.208 472 Y CB 0.211 38.719 38.460 0.080 0.000 1.046 472 Y HN -0.049 nan 8.280 nan 0.000 0.552 473 I N -1.989 118.598 120.570 0.029 0.000 3.632 473 I HA -0.000 4.170 4.170 0.000 0.000 0.246 473 I C 2.110 178.128 176.117 -0.165 0.000 1.125 473 I CA 0.436 61.652 61.300 -0.139 0.000 1.519 473 I CB -1.178 36.600 38.000 -0.371 0.000 1.555 473 I HN -0.103 nan 8.210 nan 0.000 0.452 474 V N 1.834 121.517 119.914 -0.386 0.000 2.255 474 V HA -0.304 3.816 4.120 0.000 0.000 0.247 474 V C 2.641 178.791 176.094 0.093 0.000 1.051 474 V CA 2.354 64.549 62.300 -0.175 0.000 1.018 474 V CB -1.163 30.461 31.823 -0.331 0.000 0.641 474 V HN 0.489 nan 8.190 nan 0.000 0.445 475 H N 0.879 119.949 119.070 -0.000 0.000 2.321 475 H HA -0.093 4.463 4.556 0.000 0.000 0.300 475 H C 0.094 175.493 175.328 0.118 0.000 1.087 475 H CA 2.253 58.345 56.048 0.074 0.000 1.319 475 H CB -1.039 28.732 29.762 0.015 0.000 1.379 475 H HN 0.321 nan 8.280 nan 0.000 0.501 476 P HA -0.150 nan 4.420 nan 0.000 0.216 476 P C 1.904 179.284 177.300 0.134 0.000 1.150 476 P CA 0.967 64.186 63.100 0.200 0.000 0.837 476 P CB -0.138 31.689 31.700 0.212 0.000 0.786 477 L N -1.835 119.470 121.223 0.136 0.000 2.023 477 L HA -0.022 4.318 4.340 0.000 0.000 0.205 477 L C 2.079 178.932 176.870 -0.028 0.000 1.073 477 L CA 1.751 56.630 54.840 0.064 0.000 0.745 477 L CB -1.464 40.627 42.059 0.054 0.000 0.900 477 L HN -0.062 nan 8.230 nan 0.000 0.435 478 W N 0.537 121.821 121.300 -0.027 0.000 2.374 478 W HA -0.156 4.505 4.660 0.000 0.000 0.288 478 W C 2.668 179.166 176.519 -0.035 0.000 1.218 478 W CA 1.588 58.915 57.345 -0.030 0.000 1.245 478 W CB -0.126 29.256 29.460 -0.130 0.000 1.126 478 W HN 0.350 nan 8.180 nan 0.000 0.545 479 E N -0.345 119.882 120.200 0.044 0.000 2.051 479 E HA -0.208 4.142 4.350 0.000 0.000 0.192 479 E C 1.867 178.510 176.600 0.071 0.000 0.991 479 E CA 2.134 58.531 56.400 -0.006 0.000 0.799 479 E CB -0.214 29.462 29.700 -0.040 0.000 0.748 479 E HN 0.085 nan 8.360 nan 0.000 0.449 480 T N 0.784 115.381 114.554 0.073 0.000 2.746 480 T HA -0.182 4.168 4.350 0.000 0.000 0.267 480 T C 1.258 175.990 174.700 0.054 0.000 1.039 480 T CA 1.170 63.302 62.100 0.054 0.000 1.142 480 T CB -0.494 68.402 68.868 0.047 0.000 0.866 480 T HN 0.443 nan 8.240 nan 0.000 0.444 481 W N 2.153 123.399 121.300 -0.090 0.000 2.358 481 W HA -0.091 4.569 4.660 0.000 0.000 0.303 481 W C 2.468 178.972 176.519 -0.026 0.000 1.208 481 W CA 1.172 58.447 57.345 -0.117 0.000 1.274 481 W CB -0.515 28.760 29.460 -0.309 0.000 1.138 481 W HN 0.304 nan 8.180 nan 0.000 0.515 482 A N 0.632 123.537 122.820 0.142 0.000 1.978 482 A HA -0.259 4.061 4.320 0.000 0.000 0.220 482 A C 1.585 179.161 177.584 -0.013 0.000 1.170 482 A CA 2.305 54.385 52.037 0.072 0.000 0.636 482 A CB -1.022 18.056 19.000 0.130 0.000 0.810 482 A HN 0.298 nan 8.150 nan 0.000 0.448 483 D N -0.750 119.643 120.400 -0.012 0.000 2.084 483 D HA -0.104 4.536 4.640 0.000 0.000 0.196 483 D C 1.832 178.077 176.300 -0.092 0.000 0.985 483 D CA 1.190 55.183 54.000 -0.011 0.000 0.826 483 D CB -0.266 40.520 40.800 -0.024 0.000 0.978 483 D HN 0.296 nan 8.370 nan 0.000 0.456 484 L N 0.413 121.506 121.223 -0.217 0.000 2.043 484 L HA -0.126 4.214 4.340 0.000 0.000 0.212 484 L C 1.683 178.349 176.870 -0.341 0.000 1.075 484 L CA 1.404 56.057 54.840 -0.311 0.000 0.752 484 L CB -0.213 41.559 42.059 -0.479 0.000 0.891 484 L HN 0.137 nan 8.230 nan 0.000 0.432 485 V N -3.286 116.362 119.914 -0.443 0.000 3.177 485 V HA 0.178 4.298 4.120 0.000 0.000 0.342 485 V C 0.958 176.957 176.094 -0.159 0.000 1.379 485 V CA -0.668 61.433 62.300 -0.331 0.000 1.191 485 V CB -1.492 30.066 31.823 -0.441 0.000 1.167 485 V HN 0.382 nan 8.190 nan 0.000 0.471 486 H N 4.495 123.461 119.070 -0.173 0.000 3.195 486 H HA 0.075 4.631 4.556 0.000 0.000 0.302 486 H C -1.930 173.350 175.328 -0.080 0.000 0.950 486 H CA 0.306 56.292 56.048 -0.104 0.000 1.398 486 H CB 1.592 31.303 29.762 -0.086 0.000 1.377 486 H HN 0.398 nan 8.280 nan 0.000 0.572 487 P HA 0.140 nan 4.420 nan 0.000 0.304 487 P C -0.033 177.081 177.300 -0.310 0.000 1.747 487 P CA -0.357 62.296 63.100 -0.744 0.000 1.355 487 P CB 0.472 31.566 31.700 -1.010 0.000 1.657 488 D N 1.415 121.699 120.400 -0.195 0.000 2.228 488 D HA -0.126 4.514 4.640 0.000 0.000 0.203 488 D C 1.581 177.820 176.300 -0.101 0.000 0.988 488 D CA 1.307 55.236 54.000 -0.118 0.000 0.864 488 D CB -0.140 40.617 40.800 -0.072 0.000 0.928 488 D HN 0.279 nan 8.370 nan 0.000 0.469 489 A N 0.217 122.990 122.820 -0.078 0.000 2.345 489 A HA 0.035 4.355 4.320 0.000 0.000 0.225 489 A C 1.859 179.399 177.584 -0.074 0.000 1.243 489 A CA -0.011 52.012 52.037 -0.023 0.000 0.875 489 A CB 0.133 19.253 19.000 0.199 0.000 0.929 489 A HN -0.065 nan 8.150 nan 0.000 0.502 490 Q N 1.039 120.769 119.800 -0.116 0.000 2.096 490 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 490 Q C 1.181 177.125 176.000 -0.093 0.000 0.982 490 Q CA 2.306 58.049 55.803 -0.101 0.000 0.850 490 Q CB -0.214 28.448 28.738 -0.128 0.000 0.901 490 Q HN 0.622 nan 8.270 nan 0.000 0.422 491 D N -0.597 119.731 120.400 -0.119 0.000 2.117 491 D HA -0.108 4.532 4.640 0.000 0.000 0.198 491 D C 1.926 178.130 176.300 -0.160 0.000 0.982 491 D CA 1.189 55.120 54.000 -0.115 0.000 0.828 491 D CB -0.104 40.629 40.800 -0.113 0.000 0.967 491 D HN 0.360 nan 8.370 nan 0.000 0.464 492 I N 0.893 121.301 120.570 -0.271 0.000 2.208 492 I HA -0.240 3.930 4.170 0.000 0.000 0.245 492 I C 2.636 178.574 176.117 -0.298 0.000 1.097 492 I CA 0.641 61.698 61.300 -0.405 0.000 1.363 492 I CB -0.199 37.376 38.000 -0.709 0.000 1.051 492 I HN 0.016 nan 8.210 nan 0.000 0.413 493 L N 0.528 121.642 121.223 -0.182 0.000 2.046 493 L HA -0.264 4.076 4.340 0.000 0.000 0.208 493 L C 2.255 179.095 176.870 -0.050 0.000 1.077 493 L CA 1.645 56.423 54.840 -0.104 0.000 0.747 493 L CB -0.502 41.541 42.059 -0.025 0.000 0.896 493 L HN 0.308 nan 8.230 nan 0.000 0.432 494 D N -0.827 119.549 120.400 -0.039 0.000 2.104 494 D HA -0.173 4.467 4.640 0.000 0.000 0.194 494 D C 2.039 178.339 176.300 0.001 0.000 0.994 494 D CA 1.859 55.858 54.000 -0.002 0.000 0.830 494 D CB -0.308 40.488 40.800 -0.008 0.000 0.959 494 D HN 0.310 nan 8.370 nan 0.000 0.452 495 T N 1.560 116.094 114.554 -0.033 0.000 2.720 495 T HA -0.166 4.184 4.350 0.000 0.000 0.268 495 T C 1.952 176.650 174.700 -0.005 0.000 1.037 495 T CA 0.684 62.776 62.100 -0.013 0.000 1.144 495 T CB -0.405 68.448 68.868 -0.024 0.000 0.864 495 T HN 0.037 nan 8.240 nan 0.000 0.444 496 L N 1.617 122.801 121.223 -0.065 0.000 2.012 496 L HA -0.112 4.228 4.340 0.000 0.000 0.210 496 L C 2.260 179.174 176.870 0.074 0.000 1.073 496 L CA 1.855 56.661 54.840 -0.056 0.000 0.748 496 L CB -0.724 41.249 42.059 -0.144 0.000 0.891 496 L HN 0.295 nan 8.230 nan 0.000 0.431 497 E N -0.813 119.449 120.200 0.102 0.000 2.150 497 E HA -0.196 4.154 4.350 0.000 0.000 0.193 497 E C 1.721 178.395 176.600 0.122 0.000 0.985 497 E CA 1.104 57.583 56.400 0.131 0.000 0.814 497 E CB -0.177 29.600 29.700 0.128 0.000 0.752 497 E HN 0.578 nan 8.360 nan 0.000 0.466 498 D N 0.757 121.223 120.400 0.111 0.000 2.097 498 D HA -0.095 4.545 4.640 0.000 0.000 0.197 498 D C 1.667 178.088 176.300 0.202 0.000 0.984 498 D CA 0.721 54.798 54.000 0.129 0.000 0.826 498 D CB -0.312 40.544 40.800 0.095 0.000 0.973 498 D HN 0.070 nan 8.370 nan 0.000 0.460 499 N N 0.929 119.761 118.700 0.220 0.000 2.223 499 N HA -0.150 4.590 4.740 0.000 0.000 0.185 499 N C 1.775 177.578 175.510 0.488 0.000 1.016 499 N CA 0.427 53.699 53.050 0.370 0.000 0.863 499 N CB -0.189 38.560 38.487 0.437 0.000 0.983 499 N HN 0.268 nan 8.380 nan 0.000 0.429 500 R N 1.243 121.949 120.500 0.343 0.000 2.073 500 R HA -0.085 4.255 4.340 0.000 0.000 0.234 500 R C 1.266 177.731 176.300 0.276 0.000 1.134 500 R CA 1.130 57.415 56.100 0.307 0.000 0.952 500 R CB 0.122 30.526 30.300 0.173 0.000 0.850 500 R HN 0.065 nan 8.270 nan 0.000 0.433 501 E N -0.231 120.100 120.200 0.217 0.000 2.153 501 E HA -0.221 4.129 4.350 0.000 0.000 0.194 501 E C 1.438 178.143 176.600 0.174 0.000 0.988 501 E CA 0.979 57.474 56.400 0.159 0.000 0.811 501 E CB -0.433 29.340 29.700 0.122 0.000 0.746 501 E HN 0.475 nan 8.360 nan 0.000 0.466 502 W N 0.568 121.908 121.300 0.066 0.000 2.354 502 W HA -0.247 4.414 4.660 0.000 0.000 0.315 502 W C 2.016 178.509 176.519 -0.043 0.000 1.206 502 W CA 1.557 58.892 57.345 -0.015 0.000 1.290 502 W CB -0.663 28.758 29.460 -0.066 0.000 1.152 502 W HN 0.047 nan 8.180 nan 0.000 0.489 503 Y N 0.697 121.184 120.300 0.311 0.000 2.224 503 Y HA -0.297 4.253 4.550 0.000 0.000 0.289 503 Y C 2.670 178.546 175.900 -0.040 0.000 1.146 503 Y CA 2.294 60.463 58.100 0.115 0.000 1.182 503 Y CB -1.162 37.442 38.460 0.239 0.000 0.983 503 Y HN 0.099 nan 8.280 nan 0.000 0.524 504 Q N -0.019 119.873 119.800 0.154 0.000 2.061 504 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 504 Q C 2.253 178.232 176.000 -0.034 0.000 0.984 504 Q CA 2.449 58.291 55.803 0.065 0.000 0.846 504 Q CB -0.452 28.325 28.738 0.065 0.000 0.902 504 Q HN 0.311 nan 8.270 nan 0.000 0.421 505 S N -0.475 115.156 115.700 -0.115 0.000 2.382 505 S HA -0.130 4.340 4.470 0.000 0.000 0.228 505 S C 1.846 176.300 174.600 -0.244 0.000 1.027 505 S CA 1.527 59.619 58.200 -0.181 0.000 0.991 505 S CB -0.572 62.480 63.200 -0.246 0.000 0.823 505 S HN 0.557 nan 8.310 nan 0.000 0.469 506 T N 2.125 116.453 114.554 -0.377 0.000 3.007 506 T HA 0.123 4.473 4.350 0.000 0.000 0.270 506 T C 0.705 175.312 174.700 -0.155 0.000 1.107 506 T CA 0.394 62.270 62.100 -0.372 0.000 1.118 506 T CB -0.438 68.074 68.868 -0.594 0.000 0.889 506 T HN 0.344 nan 8.240 nan 0.000 0.506 507 I N 3.070 123.593 120.570 -0.078 0.000 2.664 507 I HA 0.080 4.250 4.170 0.000 0.000 0.284 507 I C -2.174 173.927 176.117 -0.027 0.000 1.154 507 I CA -1.993 59.298 61.300 -0.016 0.000 1.402 507 I CB 0.195 38.204 38.000 0.015 0.000 1.395 507 I HN -0.100 nan 8.210 nan 0.000 0.545 508 P HA -0.086 nan 4.420 nan 0.000 0.261 508 P C -0.715 176.580 177.300 -0.009 0.000 1.173 508 P CA 0.170 63.261 63.100 -0.015 0.000 0.760 508 P CB 0.316 32.015 31.700 -0.001 0.000 0.783 509 Q N 2.106 121.897 119.800 -0.014 0.000 2.834 509 Q HA 0.334 4.674 4.340 0.000 0.000 0.271 509 Q C -0.134 175.863 176.000 -0.005 0.000 1.196 509 Q CA -0.045 55.752 55.803 -0.008 0.000 1.063 509 Q CB 0.330 29.060 28.738 -0.014 0.000 1.265 509 Q HN 0.557 nan 8.270 nan 0.000 0.526 510 S N 0.000 115.700 115.700 0.001 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 0.002 0.000 1.107 510 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517