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 3brf_1_A DATA FIRST_RESID 197 DATA SEQUENCE SLTSDRMIDF LSNKEKYECV ISIFHAKVAQ KSYGNEKRFF CPPPCIYLIG DATA SEQUENCE QGWKLKKDRV AQLYKTLXXX XXXXXXXXXX XXXXXXXTEL VAYIGIGSDT DATA SEQUENCE SERQQLDFXX XXXXXXXXXX XXPNIYDYCA AKTLYISDSD KRKYFDLNAQ DATA SEQUENCE FFYGCGMEIG GFVSQRIKVI SKPSKKKQSX XXXDCKYLCI ASGTKVALFN DATA SEQUENCE RLRSQTVSTR YLHVEGNAFH ASSTKWGAFT IHLFDDEXXX QETDNFAVRD DATA SEQUENCE GFVYYGSVVK LVDSVTGIAL PRLRIRKVDK QQVILDASCS EEPVSQLHKC DATA SEQUENCE AFQMIDNELV YLCLSHDKII QHQATAINEH RHQINDGAAW TIISTDKAEY DATA SEQUENCE RFFEAMGQVA NPISPCPVVG SLEVDGHGEA SRVELHGRDF KPNLKVWFGA DATA SEQUENCE TPVETTFRSE ESLHCSIPPV SQVRNEQTHW MFTNRTTGDV EVPISLVRDD DATA SEQUENCE GVVYSSGLTF SYKS 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 197 S HA 0.000 nan 4.470 nan 0.000 0.327 197 S C 0.000 174.570 174.600 -0.049 0.000 1.055 197 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 197 S CB 0.000 63.203 63.200 0.005 0.000 0.593 198 L N 5.793 126.958 121.223 -0.097 0.000 2.584 198 L HA 0.384 4.724 4.340 -0.001 0.000 0.272 198 L C 0.679 177.562 176.870 0.022 0.000 1.195 198 L CA 0.940 55.686 54.840 -0.157 0.000 0.920 198 L CB 0.317 42.120 42.059 -0.428 0.000 1.173 198 L HN 0.731 nan 8.230 nan 0.000 0.489 199 T N 0.706 115.281 114.554 0.035 0.000 2.882 199 T HA 0.198 4.547 4.350 -0.001 0.000 0.287 199 T C 1.203 176.024 174.700 0.203 0.000 0.992 199 T CA -0.093 62.088 62.100 0.135 0.000 1.076 199 T CB 1.478 70.389 68.868 0.072 0.000 0.961 199 T HN 0.652 nan 8.240 nan 0.000 0.490 200 S N 1.822 117.701 115.700 0.297 0.000 2.432 200 S HA -0.267 4.203 4.470 -0.001 0.000 0.243 200 S C 1.085 175.818 174.600 0.223 0.000 1.069 200 S CA 2.482 60.877 58.200 0.324 0.000 1.047 200 S CB -0.840 62.467 63.200 0.177 0.000 0.854 200 S HN 0.885 nan 8.310 nan 0.000 0.474 201 D N -0.168 120.317 120.400 0.143 0.000 2.197 201 D HA 0.087 4.727 4.640 -0.001 0.000 0.212 201 D C 2.086 178.449 176.300 0.104 0.000 0.963 201 D CA 0.598 54.662 54.000 0.107 0.000 0.864 201 D CB -0.351 40.495 40.800 0.076 0.000 1.009 201 D HN 0.201 nan 8.370 nan 0.000 0.479 202 R N 0.313 120.857 120.500 0.074 0.000 2.152 202 R HA -0.052 4.288 4.340 -0.001 0.000 0.232 202 R C 1.872 178.238 176.300 0.109 0.000 1.117 202 R CA 0.797 56.930 56.100 0.056 0.000 0.981 202 R CB -0.455 29.832 30.300 -0.021 0.000 0.870 202 R HN 0.122 nan 8.270 nan 0.000 0.451 203 M N -0.033 119.630 119.600 0.105 0.000 2.082 203 M HA -0.121 4.358 4.480 -0.001 0.000 0.258 203 M C 1.697 178.151 176.300 0.257 0.000 1.069 203 M CA 1.751 57.158 55.300 0.178 0.000 1.102 203 M CB -0.326 32.384 32.600 0.184 0.000 1.336 203 M HN 0.230 nan 8.290 nan 0.000 0.404 204 I N -0.194 120.495 120.570 0.199 0.000 2.226 204 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 204 I C 2.077 178.299 176.117 0.176 0.000 1.100 204 I CA 1.871 63.270 61.300 0.166 0.000 1.374 204 I CB -0.835 37.238 38.000 0.123 0.000 1.057 204 I HN 0.388 nan 8.210 nan 0.000 0.413 205 D N 0.611 121.124 120.400 0.188 0.000 2.178 205 D HA -0.272 4.368 4.640 -0.001 0.000 0.201 205 D C 1.981 178.464 176.300 0.306 0.000 0.980 205 D CA 1.198 55.325 54.000 0.212 0.000 0.842 205 D CB -0.046 40.864 40.800 0.183 0.000 0.948 205 D HN 0.316 nan 8.370 nan 0.000 0.472 206 F N 0.519 120.576 119.950 0.179 0.000 2.179 206 F HA 0.135 4.662 4.527 0.000 0.000 0.292 206 F C 1.796 177.678 175.800 0.137 0.000 1.089 206 F CA 0.870 58.989 58.000 0.199 0.000 1.295 206 F CB -0.405 38.745 39.000 0.250 0.000 1.041 206 F HN -0.051 nan 8.300 nan 0.000 0.487 207 L N -0.186 120.990 121.223 -0.079 0.000 2.079 207 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 207 L C 2.381 179.184 176.870 -0.112 0.000 1.081 207 L CA 1.542 56.281 54.840 -0.168 0.000 0.752 207 L CB -0.913 41.212 42.059 0.111 0.000 0.896 207 L HN 0.132 nan 8.230 nan 0.000 0.433 208 S N -0.571 115.126 115.700 -0.006 0.000 2.428 208 S HA -0.015 4.455 4.470 -0.001 0.000 0.230 208 S C 0.881 175.446 174.600 -0.058 0.000 1.014 208 S CA 0.714 58.922 58.200 0.014 0.000 0.957 208 S CB -0.087 63.157 63.200 0.073 0.000 0.784 208 S HN 0.418 nan 8.310 nan 0.000 0.499 209 N N 1.131 119.776 118.700 -0.091 0.000 2.818 209 N HA 0.287 5.027 4.740 -0.001 0.000 0.301 209 N C 0.356 175.690 175.510 -0.294 0.000 1.821 209 N CA -0.115 52.834 53.050 -0.168 0.000 0.930 209 N CB 1.246 39.659 38.487 -0.123 0.000 1.263 209 N HN 0.103 nan 8.380 nan 0.000 0.487 210 K N 1.422 121.596 120.400 -0.375 0.000 1.969 210 K HA -0.121 4.199 4.320 -0.001 0.000 0.216 210 K C 1.074 177.502 176.600 -0.288 0.000 1.048 210 K CA 1.742 57.733 56.287 -0.493 0.000 0.948 210 K CB 0.167 32.454 32.500 -0.355 0.000 0.726 210 K HN 0.126 nan 8.250 nan 0.000 0.442 211 E N 0.039 120.102 120.200 -0.229 0.000 2.472 211 E HA -0.104 4.245 4.350 -0.001 0.000 0.200 211 E C 1.371 177.825 176.600 -0.243 0.000 1.046 211 E CA 0.806 57.097 56.400 -0.181 0.000 0.871 211 E CB 0.092 29.715 29.700 -0.129 0.000 0.806 211 E HN 0.185 nan 8.360 nan 0.000 0.533 212 K N -0.941 119.218 120.400 -0.402 0.000 2.186 212 K HA 0.029 4.349 4.320 -0.001 0.000 0.202 212 K C 0.795 177.001 176.600 -0.657 0.000 1.052 212 K CA 0.974 56.890 56.287 -0.618 0.000 0.965 212 K CB 0.112 32.017 32.500 -0.992 0.000 0.746 212 K HN 0.298 nan 8.250 nan 0.000 0.457 213 Y N -0.544 119.539 120.300 -0.362 0.000 2.423 213 Y HA 0.228 4.778 4.550 0.001 0.000 0.257 213 Y C 0.133 175.608 175.900 -0.709 0.000 1.087 213 Y CA -0.770 56.881 58.100 -0.748 0.000 1.258 213 Y CB 0.776 38.341 38.460 -1.491 0.000 1.237 213 Y HN -0.090 nan 8.280 nan 0.000 0.517 214 E N 1.561 121.643 120.200 -0.197 0.000 2.223 214 E HA 0.222 4.572 4.350 -0.001 0.000 0.282 214 E C -1.068 175.317 176.600 -0.359 0.000 1.046 214 E CA -0.430 55.898 56.400 -0.120 0.000 0.857 214 E CB 0.567 30.337 29.700 0.117 0.000 1.055 214 E HN 0.182 nan 8.360 nan 0.000 0.409 215 C N 4.560 123.421 119.300 -0.732 0.000 2.369 215 C HA 0.449 4.909 4.460 -0.001 0.000 0.358 215 C C -0.156 174.475 174.990 -0.598 0.000 1.274 215 C CA -0.826 57.481 59.018 -1.186 0.000 1.935 215 C CB 0.030 26.312 27.740 -2.431 0.000 2.431 215 C HN 0.485 nan 8.230 nan 0.000 0.545 216 V N 4.942 124.863 119.914 0.011 0.000 2.540 216 V HA 0.552 4.672 4.120 -0.001 0.000 0.302 216 V C -0.369 175.963 176.094 0.395 0.000 1.035 216 V CA -0.372 62.046 62.300 0.197 0.000 0.873 216 V CB 1.719 33.634 31.823 0.153 0.000 0.992 216 V HN 0.816 nan 8.190 nan 0.000 0.428 217 I N 3.625 124.361 120.570 0.278 0.000 2.466 217 I HA 0.685 4.855 4.170 -0.001 0.000 0.289 217 I C -0.450 175.755 176.117 0.147 0.000 1.026 217 I CA 0.349 61.732 61.300 0.139 0.000 1.078 217 I CB 1.867 39.763 38.000 -0.173 0.000 1.249 217 I HN 0.628 nan 8.210 nan 0.000 0.429 218 S N 7.767 123.564 115.700 0.162 0.000 2.532 218 S HA 0.641 5.110 4.470 -0.001 0.000 0.299 218 S C -0.627 174.069 174.600 0.160 0.000 1.105 218 S CA -0.505 57.749 58.200 0.090 0.000 1.018 218 S CB 1.550 64.791 63.200 0.069 0.000 1.021 218 S HN 0.444 nan 8.310 nan 0.000 0.483 219 I N 3.340 123.928 120.570 0.029 0.000 2.382 219 I HA 0.432 4.602 4.170 -0.001 0.000 0.286 219 I C -1.365 174.805 176.117 0.089 0.000 1.002 219 I CA -0.441 60.977 61.300 0.196 0.000 1.135 219 I CB 0.941 39.109 38.000 0.280 0.000 1.288 219 I HN 0.465 nan 8.210 nan 0.000 0.448 220 F N 5.735 125.857 119.950 0.288 0.000 2.458 220 F HA 0.550 5.077 4.527 -0.000 0.000 0.336 220 F C 0.492 176.637 175.800 0.575 0.000 1.114 220 F CA -0.375 57.791 58.000 0.276 0.000 0.987 220 F CB 1.115 40.091 39.000 -0.040 0.000 1.130 220 F HN 0.476 nan 8.300 nan 0.000 0.458 221 H N 0.521 119.969 119.070 0.629 0.000 2.981 221 H HA 0.809 5.365 4.556 -0.000 0.000 0.327 221 H C -1.605 173.879 175.328 0.261 0.000 1.342 221 H CA -1.409 54.895 56.048 0.427 0.000 1.123 221 H CB 0.984 30.893 29.762 0.245 0.000 1.851 221 H HN 0.712 nan 8.280 nan 0.000 0.531 222 A N 0.911 123.824 122.820 0.155 0.000 2.304 222 A HA 0.260 4.579 4.320 -0.001 0.000 0.271 222 A C 0.906 178.571 177.584 0.135 0.000 1.091 222 A CA -0.632 51.439 52.037 0.057 0.000 0.812 222 A CB 0.560 19.573 19.000 0.021 0.000 1.056 222 A HN 0.734 nan 8.150 nan 0.000 0.489 223 K N -0.212 120.231 120.400 0.073 0.000 2.504 223 K HA 0.179 4.499 4.320 -0.001 0.000 0.195 223 K C -0.381 176.309 176.600 0.151 0.000 1.036 223 K CA 0.513 56.871 56.287 0.119 0.000 0.984 223 K CB 0.001 32.519 32.500 0.031 0.000 0.788 223 K HN 0.379 nan 8.250 nan 0.000 0.488 224 V N -0.147 119.815 119.914 0.080 0.000 3.049 224 V HA 0.627 4.746 4.120 -0.001 0.000 0.309 224 V C -1.631 174.452 176.094 -0.018 0.000 1.148 224 V CA -0.973 61.366 62.300 0.065 0.000 0.990 224 V CB 2.139 34.029 31.823 0.111 0.000 1.039 224 V HN 0.091 nan 8.190 nan 0.000 0.430 225 A N 2.693 125.498 122.820 -0.025 0.000 2.520 225 A HA 0.729 5.048 4.320 -0.001 0.000 0.298 225 A C -0.962 176.667 177.584 0.076 0.000 1.051 225 A CA -0.565 51.444 52.037 -0.047 0.000 0.690 225 A CB 1.788 20.542 19.000 -0.409 0.000 1.281 225 A HN 0.789 nan 8.150 nan 0.000 0.402 226 Q N 2.009 121.894 119.800 0.142 0.000 2.296 226 Q HA 0.281 4.621 4.340 -0.001 0.000 0.262 226 Q C 0.283 176.354 176.000 0.118 0.000 0.981 226 Q CA -0.397 55.485 55.803 0.131 0.000 0.905 226 Q CB 0.589 29.415 28.738 0.146 0.000 1.186 226 Q HN 0.678 nan 8.270 nan 0.000 0.399 227 K N 1.880 122.291 120.400 0.018 0.000 2.380 227 K HA 0.181 4.501 4.320 -0.001 0.000 0.267 227 K C -0.776 175.717 176.600 -0.179 0.000 0.990 227 K CA -0.249 55.976 56.287 -0.103 0.000 0.946 227 K CB 0.734 33.077 32.500 -0.262 0.000 0.937 227 K HN 0.362 nan 8.250 nan 0.000 0.491 228 S N 1.222 116.816 115.700 -0.176 0.000 2.489 228 S HA 0.302 4.772 4.470 -0.001 0.000 0.291 228 S C -1.084 173.331 174.600 -0.308 0.000 1.151 228 S CA -0.652 57.453 58.200 -0.159 0.000 1.082 228 S CB 0.276 63.446 63.200 -0.049 0.000 1.019 228 S HN 0.450 nan 8.310 nan 0.000 0.492 229 Y N 1.199 121.498 120.300 -0.002 0.000 2.420 229 Y HA 0.573 5.122 4.550 -0.001 0.000 0.334 229 Y C 1.277 177.166 175.900 -0.018 0.000 1.094 229 Y CA 0.527 58.625 58.100 -0.003 0.000 1.126 229 Y CB 1.214 39.671 38.460 -0.006 0.000 1.217 229 Y HN 0.994 nan 8.280 nan 0.000 0.462 230 G N 2.101 110.992 108.800 0.152 0.000 2.596 230 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.295 230 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.295 230 G C 0.380 175.294 174.900 0.023 0.000 1.240 230 G CA 0.427 45.570 45.100 0.072 0.000 0.985 230 G HN 0.694 nan 8.290 nan 0.000 0.555 231 N N 2.570 121.268 118.700 -0.004 0.000 2.313 231 N HA 0.147 4.886 4.740 -0.001 0.000 0.207 231 N C 0.828 176.279 175.510 -0.098 0.000 1.141 231 N CA 1.053 54.080 53.050 -0.039 0.000 0.830 231 N CB 0.274 38.742 38.487 -0.033 0.000 1.008 231 N HN 0.882 nan 8.380 nan 0.000 0.481 232 E N 0.592 120.729 120.200 -0.105 0.000 2.280 232 E HA 0.332 4.681 4.350 -0.001 0.000 0.264 232 E C -0.875 175.525 176.600 -0.333 0.000 1.064 232 E CA -0.470 55.822 56.400 -0.179 0.000 0.900 232 E CB 1.210 30.845 29.700 -0.108 0.000 1.123 232 E HN -0.149 nan 8.360 nan 0.000 0.418 233 K N 1.701 121.816 120.400 -0.475 0.000 2.502 233 K HA 0.378 4.698 4.320 -0.001 0.000 0.254 233 K C -0.910 175.294 176.600 -0.661 0.000 0.947 233 K CA -0.462 55.390 56.287 -0.724 0.000 0.834 233 K CB 1.983 33.845 32.500 -1.064 0.000 1.112 233 K HN 0.346 nan 8.250 nan 0.000 0.427 234 R N 3.300 123.589 120.500 -0.351 0.000 2.272 234 R HA 0.292 4.632 4.340 -0.001 0.000 0.323 234 R C -0.617 175.683 176.300 0.001 0.000 1.002 234 R CA -0.546 55.427 56.100 -0.213 0.000 0.900 234 R CB 0.559 30.845 30.300 -0.023 0.000 1.151 234 R HN 0.459 nan 8.270 nan 0.000 0.507 235 F N 2.964 122.939 119.950 0.042 0.000 2.529 235 F HA 0.120 4.647 4.527 -0.001 0.000 0.365 235 F C 0.853 176.753 175.800 0.168 0.000 1.102 235 F CA -0.479 57.530 58.000 0.015 0.000 1.271 235 F CB 0.470 39.460 39.000 -0.016 0.000 1.120 235 F HN 0.308 nan 8.300 nan 0.000 0.579 236 F N 2.329 122.441 119.950 0.270 0.000 2.578 236 F HA 0.189 4.716 4.527 -0.001 0.000 0.376 236 F C 0.596 176.421 175.800 0.042 0.000 1.085 236 F CA -0.515 57.577 58.000 0.153 0.000 1.260 236 F CB 0.415 39.514 39.000 0.165 0.000 1.095 236 F HN 0.346 nan 8.300 nan 0.000 0.573 237 C N 6.821 126.200 119.300 0.133 0.000 2.551 237 C HA 0.456 4.916 4.460 -0.001 0.000 0.332 237 C C -2.252 172.557 174.990 -0.302 0.000 1.139 237 C CA -1.838 57.050 59.018 -0.217 0.000 1.328 237 C CB 1.338 28.814 27.740 -0.441 0.000 1.903 237 C HN 0.588 nan 8.230 nan 0.000 0.459 238 P HA 0.304 nan 4.420 nan 0.000 0.272 238 P C -2.857 174.130 177.300 -0.522 0.000 1.240 238 P CA -1.096 61.517 63.100 -0.812 0.000 0.791 238 P CB -0.162 30.470 31.700 -1.780 0.000 0.978 239 P HA 0.280 nan 4.420 nan 0.000 0.276 239 P C -2.412 175.033 177.300 0.242 0.000 1.235 239 P CA -1.607 61.493 63.100 -0.000 0.000 0.772 239 P CB -1.011 30.690 31.700 0.002 0.000 0.871 240 P HA -0.033 nan 4.420 nan 0.000 0.264 240 P C -0.315 177.168 177.300 0.305 0.000 1.183 240 P CA 0.433 63.779 63.100 0.411 0.000 0.763 240 P CB 0.122 32.027 31.700 0.340 0.000 0.807 241 C N 2.363 121.878 119.300 0.358 0.000 3.241 241 C HA 0.782 5.241 4.460 -0.001 0.000 0.312 241 C C -1.071 174.013 174.990 0.157 0.000 1.350 241 C CA -1.018 58.055 59.018 0.092 0.000 1.415 241 C CB 0.641 28.382 27.740 0.001 0.000 1.770 241 C HN 0.422 nan 8.230 nan 0.000 0.466 242 I N 1.359 121.890 120.570 -0.065 0.000 2.499 242 I HA 0.400 4.570 4.170 -0.001 0.000 0.288 242 I C -1.334 174.792 176.117 0.014 0.000 1.048 242 I CA -0.311 61.053 61.300 0.107 0.000 1.062 242 I CB 1.530 39.629 38.000 0.165 0.000 1.238 242 I HN 0.670 nan 8.210 nan 0.000 0.426 243 Y N 6.198 126.647 120.300 0.249 0.000 2.331 243 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 243 Y C -0.221 175.732 175.900 0.090 0.000 0.992 243 Y CA -0.599 57.633 58.100 0.220 0.000 1.121 243 Y CB 1.468 40.080 38.460 0.253 0.000 1.184 243 Y HN 0.299 nan 8.280 nan 0.000 0.469 244 L N 6.281 127.571 121.223 0.111 0.000 2.262 244 L HA 0.521 4.861 4.340 -0.001 0.000 0.288 244 L C -0.645 176.256 176.870 0.053 0.000 1.035 244 L CA -0.165 54.569 54.840 -0.177 0.000 0.820 244 L CB 0.286 41.923 42.059 -0.703 0.000 1.204 244 L HN 0.540 nan 8.230 nan 0.000 0.424 245 I N 2.057 122.769 120.570 0.238 0.000 2.740 245 I HA 0.863 5.032 4.170 -0.001 0.000 0.303 245 I C 0.473 176.803 176.117 0.355 0.000 1.044 245 I CA -0.672 60.791 61.300 0.272 0.000 1.064 245 I CB 2.134 40.247 38.000 0.188 0.000 1.249 245 I HN 0.670 nan 8.210 nan 0.000 0.433 246 G N 2.874 111.817 108.800 0.239 0.000 2.617 246 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.686 246 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.686 246 G C -0.297 174.692 174.900 0.149 0.000 1.214 246 G CA -0.684 44.496 45.100 0.132 0.000 0.796 246 G HN 0.465 nan 8.290 nan 0.000 0.654 247 Q N 0.365 120.180 119.800 0.025 0.000 2.389 247 Q HA 0.050 4.390 4.340 -0.001 0.000 0.204 247 Q C 2.739 178.719 176.000 -0.033 0.000 0.944 247 Q CA 1.695 57.514 55.803 0.027 0.000 0.908 247 Q CB -0.218 28.505 28.738 -0.026 0.000 1.002 247 Q HN 1.148 nan 8.270 nan 0.000 0.493 248 G N -0.176 108.534 108.800 -0.150 0.000 2.507 248 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.221 248 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.221 248 G C 1.011 175.740 174.900 -0.285 0.000 1.119 248 G CA 0.698 45.647 45.100 -0.252 0.000 0.751 248 G HN 0.401 nan 8.290 nan 0.000 0.574 249 W N 0.377 121.535 121.300 -0.237 0.000 2.374 249 W HA 0.079 4.738 4.660 -0.001 0.000 0.288 249 W C 2.702 178.977 176.519 -0.406 0.000 1.218 249 W CA 1.064 58.145 57.345 -0.441 0.000 1.245 249 W CB 0.064 28.987 29.460 -0.895 0.000 1.126 249 W HN 0.159 nan 8.180 nan 0.000 0.545 250 K N 0.380 120.774 120.400 -0.010 0.000 2.057 250 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 250 K C 1.987 178.642 176.600 0.092 0.000 1.050 250 K CA 1.228 57.585 56.287 0.117 0.000 0.935 250 K CB -0.414 32.194 32.500 0.179 0.000 0.715 250 K HN 0.088 nan 8.250 nan 0.000 0.439 251 L N 1.348 122.610 121.223 0.066 0.000 2.156 251 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 251 L C 1.917 178.828 176.870 0.068 0.000 1.095 251 L CA 1.579 56.468 54.840 0.083 0.000 0.770 251 L CB -0.121 42.015 42.059 0.129 0.000 0.914 251 L HN 0.052 nan 8.230 nan 0.000 0.439 252 K N -0.426 120.004 120.400 0.051 0.000 2.057 252 K HA -0.221 4.099 4.320 -0.001 0.000 0.207 252 K C 2.206 178.849 176.600 0.071 0.000 1.049 252 K CA 1.508 57.842 56.287 0.078 0.000 0.931 252 K CB -0.115 32.450 32.500 0.108 0.000 0.714 252 K HN 0.258 nan 8.250 nan 0.000 0.440 253 K N 0.927 121.385 120.400 0.096 0.000 2.097 253 K HA -0.167 4.152 4.320 -0.001 0.000 0.205 253 K C 1.345 177.946 176.600 0.002 0.000 1.050 253 K CA 1.714 58.026 56.287 0.042 0.000 0.938 253 K CB 0.066 32.664 32.500 0.163 0.000 0.718 253 K HN 0.048 nan 8.250 nan 0.000 0.442 254 D N 0.330 120.755 120.400 0.040 0.000 2.123 254 D HA -0.139 4.501 4.640 -0.001 0.000 0.196 254 D C 2.037 178.343 176.300 0.010 0.000 0.992 254 D CA 1.153 55.173 54.000 0.034 0.000 0.833 254 D CB -0.053 40.779 40.800 0.052 0.000 0.954 254 D HN 0.182 nan 8.370 nan 0.000 0.455 255 R N 0.117 120.619 120.500 0.004 0.000 2.073 255 R HA -0.059 4.281 4.340 -0.001 0.000 0.234 255 R C 2.360 178.642 176.300 -0.031 0.000 1.134 255 R CA 0.783 56.876 56.100 -0.011 0.000 0.952 255 R CB -0.435 29.860 30.300 -0.008 0.000 0.850 255 R HN 0.078 nan 8.270 nan 0.000 0.433 256 V N 0.936 120.805 119.914 -0.075 0.000 2.490 256 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 256 V C 2.316 178.388 176.094 -0.037 0.000 1.061 256 V CA 1.828 64.063 62.300 -0.109 0.000 1.064 256 V CB -0.646 30.941 31.823 -0.393 0.000 0.670 256 V HN 0.418 nan 8.190 nan 0.000 0.461 257 A N -0.621 122.176 122.820 -0.038 0.000 1.855 257 A HA -0.257 4.063 4.320 -0.001 0.000 0.215 257 A C 2.170 179.775 177.584 0.034 0.000 1.191 257 A CA 1.879 53.921 52.037 0.008 0.000 0.613 257 A CB -0.551 18.454 19.000 0.009 0.000 0.829 257 A HN 0.481 nan 8.150 nan 0.000 0.442 258 Q N -0.855 118.955 119.800 0.016 0.000 2.061 258 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 258 Q C 1.998 177.999 176.000 0.002 0.000 0.984 258 Q CA 1.647 57.456 55.803 0.010 0.000 0.846 258 Q CB -0.459 28.279 28.738 0.000 0.000 0.902 258 Q HN 0.567 nan 8.270 nan 0.000 0.421 259 L N -1.282 119.936 121.223 -0.010 0.000 2.046 259 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 259 L C 1.560 178.379 176.870 -0.085 0.000 1.077 259 L CA 1.718 56.526 54.840 -0.053 0.000 0.747 259 L CB -0.265 41.760 42.059 -0.058 0.000 0.896 259 L HN 0.327 nan 8.230 nan 0.000 0.432 260 Y N -0.711 119.573 120.300 -0.026 0.000 2.490 260 Y HA -0.067 4.482 4.550 -0.001 0.000 0.281 260 Y C 2.055 177.951 175.900 -0.007 0.000 1.174 260 Y CA 0.303 58.395 58.100 -0.013 0.000 1.295 260 Y CB 0.088 38.540 38.460 -0.013 0.000 1.062 260 Y HN 0.271 nan 8.280 nan 0.000 0.522 261 K N -1.500 118.970 120.400 0.116 0.000 2.426 261 K HA 0.024 4.343 4.320 -0.001 0.000 0.193 261 K C 0.937 177.562 176.600 0.042 0.000 1.028 261 K CA 1.333 57.669 56.287 0.080 0.000 1.047 261 K CB 0.053 32.584 32.500 0.051 0.000 0.821 261 K HN 0.010 nan 8.250 nan 0.000 0.513 262 T N 0.597 115.152 114.554 0.001 0.000 3.033 262 T HA 0.152 4.502 4.350 -0.001 0.000 0.248 262 T C 0.881 175.551 174.700 -0.050 0.000 1.040 262 T CA -0.101 61.981 62.100 -0.030 0.000 1.133 262 T CB 0.075 68.910 68.868 -0.056 0.000 0.895 262 T HN 0.102 nan 8.240 nan 0.000 0.465 285 E N 4.898 125.177 120.200 0.133 0.000 2.229 285 E HA 0.492 4.842 4.350 -0.001 0.000 0.283 285 E C 0.016 176.704 176.600 0.146 0.000 1.030 285 E CA -0.864 55.609 56.400 0.121 0.000 0.836 285 E CB 1.547 31.284 29.700 0.063 0.000 1.068 285 E HN 0.930 nan 8.360 nan 0.000 0.401 286 L N 1.528 122.808 121.223 0.096 0.000 2.290 286 L HA 0.553 4.893 4.340 -0.001 0.000 0.284 286 L C -0.178 176.671 176.870 -0.035 0.000 1.078 286 L CA -0.962 53.871 54.840 -0.011 0.000 0.815 286 L CB 1.160 43.105 42.059 -0.190 0.000 1.162 286 L HN 0.408 nan 8.230 nan 0.000 0.435 287 V N 1.302 121.251 119.914 0.057 0.000 2.864 287 V HA 1.033 5.153 4.120 -0.001 0.000 0.314 287 V C -0.053 175.990 176.094 -0.085 0.000 1.073 287 V CA -0.116 62.218 62.300 0.055 0.000 0.956 287 V CB 1.266 33.038 31.823 -0.084 0.000 1.023 287 V HN 1.179 nan 8.190 nan 0.000 0.435 288 A N 2.366 124.997 122.820 -0.315 0.000 2.475 288 A HA 0.935 5.255 4.320 -0.001 0.000 0.301 288 A C -1.666 175.487 177.584 -0.718 0.000 1.059 288 A CA -0.684 50.992 52.037 -0.601 0.000 0.710 288 A CB 1.632 20.075 19.000 -0.929 0.000 1.288 288 A HN 0.978 nan 8.150 nan 0.000 0.408 289 Y N 0.047 120.237 120.300 -0.183 0.000 2.536 289 Y HA 0.757 5.307 4.550 -0.000 0.000 0.347 289 Y C -0.218 175.603 175.900 -0.132 0.000 1.000 289 Y CA -0.723 57.306 58.100 -0.119 0.000 1.051 289 Y CB 2.285 40.729 38.460 -0.026 0.000 1.259 289 Y HN 0.698 nan 8.280 nan 0.000 0.468 290 I N 1.049 121.652 120.570 0.054 0.000 2.619 290 I HA 0.866 5.036 4.170 -0.001 0.000 0.292 290 I C -0.532 175.600 176.117 0.025 0.000 1.100 290 I CA -0.171 61.142 61.300 0.023 0.000 1.043 290 I CB 1.830 39.823 38.000 -0.012 0.000 1.239 290 I HN 0.774 nan 8.210 nan 0.000 0.420 291 G N 5.283 114.108 108.800 0.041 0.000 2.866 291 G HA2 0.467 4.426 3.960 -0.001 0.000 0.289 291 G HA3 0.467 4.426 3.960 -0.001 0.000 0.289 291 G C -0.432 174.509 174.900 0.070 0.000 1.396 291 G CA -0.565 44.544 45.100 0.016 0.000 0.848 291 G HN 0.798 nan 8.290 nan 0.000 0.515 292 I N -2.678 117.914 120.570 0.035 0.000 3.927 292 I HA 0.546 4.716 4.170 -0.001 0.000 0.332 292 I C 1.086 177.255 176.117 0.086 0.000 1.485 292 I CA 0.188 61.551 61.300 0.104 0.000 1.131 292 I CB 0.693 38.643 38.000 -0.084 0.000 1.092 292 I HN 1.131 nan 8.210 nan 0.000 0.410 293 G N 1.737 110.567 108.800 0.051 0.000 2.198 293 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.257 293 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.257 293 G C 0.035 174.943 174.900 0.013 0.000 1.042 293 G CA 0.382 45.509 45.100 0.044 0.000 0.791 293 G HN 0.764 nan 8.290 nan 0.000 0.502 294 S N -0.982 114.704 115.700 -0.023 0.000 2.538 294 S HA 0.577 5.046 4.470 -0.001 0.000 0.288 294 S C 0.613 175.184 174.600 -0.047 0.000 1.108 294 S CA 0.275 58.452 58.200 -0.039 0.000 0.971 294 S CB 1.254 64.412 63.200 -0.068 0.000 1.041 294 S HN 0.247 nan 8.310 nan 0.000 0.483 295 D N 1.962 122.340 120.400 -0.037 0.000 2.349 295 D HA 0.052 4.692 4.640 -0.001 0.000 0.224 295 D C 1.405 177.679 176.300 -0.044 0.000 1.029 295 D CA 0.638 54.615 54.000 -0.039 0.000 0.879 295 D CB 0.071 40.854 40.800 -0.028 0.000 0.906 295 D HN 0.590 nan 8.370 nan 0.000 0.528 296 T N -3.818 110.707 114.554 -0.050 0.000 3.044 296 T HA 0.151 4.500 4.350 -0.001 0.000 0.260 296 T C 0.727 175.386 174.700 -0.069 0.000 1.019 296 T CA -0.585 61.487 62.100 -0.047 0.000 0.921 296 T CB 0.270 69.118 68.868 -0.033 0.000 1.053 296 T HN -0.009 nan 8.240 nan 0.000 0.533 297 S N 1.851 117.490 115.700 -0.101 0.000 2.423 297 S HA 0.271 4.740 4.470 -0.001 0.000 0.317 297 S C -0.055 174.462 174.600 -0.137 0.000 1.065 297 S CA -0.581 57.521 58.200 -0.163 0.000 1.111 297 S CB 0.242 63.307 63.200 -0.225 0.000 0.968 297 S HN 0.386 nan 8.310 nan 0.000 0.474 298 E N 3.331 123.460 120.200 -0.118 0.000 2.502 298 E HA -0.002 4.348 4.350 -0.001 0.000 0.261 298 E C 0.340 176.877 176.600 -0.105 0.000 0.974 298 E CA 0.369 56.712 56.400 -0.095 0.000 0.936 298 E CB 0.457 30.117 29.700 -0.067 0.000 0.926 298 E HN 0.558 nan 8.360 nan 0.000 0.459 299 R N 2.435 122.882 120.500 -0.089 0.000 2.643 299 R HA 0.031 4.371 4.340 -0.001 0.000 0.270 299 R C 0.099 176.380 176.300 -0.031 0.000 1.061 299 R CA 0.434 56.498 56.100 -0.060 0.000 1.107 299 R CB 0.520 30.781 30.300 -0.065 0.000 0.999 299 R HN 0.486 nan 8.270 nan 0.000 0.460 300 Q N 2.073 121.877 119.800 0.006 0.000 2.337 300 Q HA 0.170 4.509 4.340 -0.001 0.000 0.266 300 Q C -1.047 175.001 176.000 0.079 0.000 1.023 300 Q CA -0.989 54.822 55.803 0.013 0.000 0.829 300 Q CB 2.459 31.157 28.738 -0.067 0.000 1.306 300 Q HN 0.378 nan 8.270 nan 0.000 0.449 301 Q N 1.454 121.316 119.800 0.103 0.000 2.313 301 Q HA 0.252 4.592 4.340 -0.001 0.000 0.266 301 Q C -0.857 175.030 176.000 -0.188 0.000 0.989 301 Q CA 0.293 56.089 55.803 -0.012 0.000 0.890 301 Q CB 0.323 29.069 28.738 0.013 0.000 1.200 301 Q HN 0.407 nan 8.270 nan 0.000 0.396 302 L N 3.628 124.646 121.223 -0.343 0.000 2.290 302 L HA 0.267 4.607 4.340 -0.001 0.000 0.284 302 L C 0.022 176.548 176.870 -0.575 0.000 1.078 302 L CA -0.619 53.928 54.840 -0.488 0.000 0.815 302 L CB 0.596 42.267 42.059 -0.647 0.000 1.162 302 L HN 0.696 nan 8.230 nan 0.000 0.435 303 D N 2.695 122.805 120.400 -0.483 0.000 2.177 303 D HA 0.337 4.977 4.640 -0.001 0.000 0.247 303 D C -0.487 175.521 176.300 -0.486 0.000 1.063 303 D CA -0.350 53.436 54.000 -0.356 0.000 0.867 303 D CB 1.530 42.224 40.800 -0.177 0.000 1.168 303 D HN 0.082 nan 8.370 nan 0.000 0.445 320 N N 1.425 120.148 118.700 0.038 0.000 2.381 320 N HA -0.025 4.715 4.740 -0.001 0.000 0.182 320 N C 0.483 176.060 175.510 0.112 0.000 1.025 320 N CA 0.673 53.760 53.050 0.061 0.000 0.888 320 N CB 0.236 38.743 38.487 0.033 0.000 0.965 320 N HN 0.329 nan 8.380 nan 0.000 0.438 321 I N 1.791 122.425 120.570 0.107 0.000 2.421 321 I HA -0.055 4.115 4.170 -0.001 0.000 0.291 321 I C 1.278 177.490 176.117 0.158 0.000 1.089 321 I CA -0.456 60.939 61.300 0.158 0.000 1.354 321 I CB 0.359 38.459 38.000 0.167 0.000 1.413 321 I HN -0.043 nan 8.210 nan 0.000 0.513 322 Y N 5.731 126.062 120.300 0.052 0.000 2.130 322 Y HA -0.054 4.496 4.550 -0.001 0.000 0.287 322 Y C 0.847 176.730 175.900 -0.028 0.000 1.124 322 Y CA 1.392 59.494 58.100 0.004 0.000 1.118 322 Y CB 0.375 38.811 38.460 -0.041 0.000 0.994 322 Y HN 0.522 nan 8.280 nan 0.000 0.497 323 D N -2.597 117.817 120.400 0.023 0.000 2.599 323 D HA 0.191 4.831 4.640 -0.001 0.000 0.252 323 D C -2.233 174.169 176.300 0.169 0.000 1.232 323 D CA -0.480 53.516 54.000 -0.007 0.000 0.819 323 D CB 1.760 42.464 40.800 -0.160 0.000 1.401 323 D HN -0.006 nan 8.370 nan 0.000 0.429 324 Y N 1.015 121.359 120.300 0.073 0.000 2.479 324 Y HA 0.528 5.079 4.550 0.001 0.000 0.338 324 Y C -1.311 174.547 175.900 -0.071 0.000 1.055 324 Y CA -0.939 57.093 58.100 -0.115 0.000 1.023 324 Y CB 1.015 39.292 38.460 -0.305 0.000 1.287 324 Y HN 0.672 nan 8.280 nan 0.000 0.447 325 C N 3.292 121.975 119.300 -1.027 0.000 2.880 325 C HA 1.020 5.480 4.460 -0.001 0.000 0.320 325 C C -0.908 173.443 174.990 -1.066 0.000 1.176 325 C CA -0.357 58.036 59.018 -1.041 0.000 1.390 325 C CB 0.823 27.870 27.740 -1.156 0.000 1.846 325 C HN 1.298 nan 8.230 nan 0.000 0.478 326 A N 1.634 124.009 122.820 -0.742 0.000 2.374 326 A HA 0.951 5.271 4.320 -0.001 0.000 0.317 326 A C -0.156 177.271 177.584 -0.262 0.000 1.094 326 A CA 0.011 51.809 52.037 -0.398 0.000 0.765 326 A CB 1.277 20.156 19.000 -0.201 0.000 1.268 326 A HN 2.452 nan 8.150 nan 0.000 0.438 327 A N 1.526 124.255 122.820 -0.153 0.000 2.322 327 A HA 0.525 4.845 4.320 -0.001 0.000 0.327 327 A C 0.442 177.946 177.584 -0.134 0.000 1.394 327 A CA -0.507 51.441 52.037 -0.148 0.000 0.921 327 A CB 0.042 18.977 19.000 -0.107 0.000 1.153 327 A HN 0.800 nan 8.150 nan 0.000 0.523 328 K N 0.912 121.194 120.400 -0.196 0.000 2.379 328 K HA 0.006 4.326 4.320 -0.001 0.000 0.194 328 K C 0.787 177.075 176.600 -0.520 0.000 1.031 328 K CA 1.261 57.410 56.287 -0.229 0.000 1.037 328 K CB 0.376 32.773 32.500 -0.173 0.000 0.824 328 K HN 0.750 nan 8.250 nan 0.000 0.516 329 T N -1.593 112.588 114.554 -0.622 0.000 3.296 329 T HA 0.326 4.676 4.350 -0.001 0.000 0.285 329 T C 0.175 174.603 174.700 -0.453 0.000 1.014 329 T CA -0.512 60.911 62.100 -1.128 0.000 0.920 329 T CB -0.190 68.105 68.868 -0.955 0.000 1.143 329 T HN -0.108 nan 8.240 nan 0.000 0.522 330 L N 3.003 124.012 121.223 -0.357 0.000 2.426 330 L HA 0.536 4.876 4.340 -0.001 0.000 0.271 330 L C -0.169 176.298 176.870 -0.671 0.000 1.169 330 L CA -0.834 53.710 54.840 -0.493 0.000 0.836 330 L CB 0.379 42.099 42.059 -0.566 0.000 1.112 330 L HN 0.569 nan 8.230 nan 0.000 0.465 331 Y N 1.622 121.454 120.300 -0.779 0.000 2.656 331 Y HA 0.689 5.239 4.550 -0.001 0.000 0.334 331 Y C -1.325 174.401 175.900 -0.290 0.000 1.179 331 Y CA -1.290 56.451 58.100 -0.598 0.000 1.050 331 Y CB 1.341 39.723 38.460 -0.129 0.000 1.308 331 Y HN 0.372 nan 8.280 nan 0.000 0.456 332 I N 2.711 123.367 120.570 0.143 0.000 2.498 332 I HA 0.551 4.721 4.170 -0.001 0.000 0.290 332 I C -0.665 175.490 176.117 0.063 0.000 1.032 332 I CA -0.537 60.756 61.300 -0.011 0.000 1.073 332 I CB 1.840 39.763 38.000 -0.127 0.000 1.251 332 I HN 0.894 nan 8.210 nan 0.000 0.426 333 S N 4.644 120.354 115.700 0.016 0.000 2.646 333 S HA 0.167 4.637 4.470 -0.001 0.000 0.276 333 S C 0.977 175.530 174.600 -0.078 0.000 1.222 333 S CA -0.348 57.860 58.200 0.013 0.000 1.014 333 S CB 1.132 64.375 63.200 0.072 0.000 0.991 333 S HN 0.799 nan 8.310 nan 0.000 0.533 334 D N 1.478 121.803 120.400 -0.126 0.000 2.371 334 D HA -0.094 4.545 4.640 -0.001 0.000 0.221 334 D C 1.425 177.704 176.300 -0.035 0.000 0.986 334 D CA 0.971 54.893 54.000 -0.131 0.000 0.899 334 D CB -0.270 40.431 40.800 -0.164 0.000 0.902 334 D HN 0.522 nan 8.370 nan 0.000 0.530 335 S N -0.381 115.307 115.700 -0.021 0.000 2.447 335 S HA -0.131 4.338 4.470 -0.001 0.000 0.233 335 S C 0.851 175.441 174.600 -0.017 0.000 1.006 335 S CA 0.205 58.401 58.200 -0.006 0.000 0.957 335 S CB -0.116 63.084 63.200 -0.000 0.000 0.773 335 S HN 0.184 nan 8.310 nan 0.000 0.507 336 D N 1.336 121.714 120.400 -0.037 0.000 2.277 336 D HA 0.217 4.857 4.640 -0.001 0.000 0.249 336 D C 0.154 176.436 176.300 -0.029 0.000 1.134 336 D CA -0.207 53.768 54.000 -0.041 0.000 0.863 336 D CB 0.958 41.710 40.800 -0.080 0.000 1.143 336 D HN -0.053 nan 8.370 nan 0.000 0.458 337 K N 2.750 123.144 120.400 -0.010 0.000 2.374 337 K HA 0.132 4.452 4.320 -0.001 0.000 0.196 337 K C 0.529 177.133 176.600 0.008 0.000 1.023 337 K CA -0.163 56.124 56.287 0.000 0.000 1.103 337 K CB 0.278 32.783 32.500 0.008 0.000 0.848 337 K HN 0.311 nan 8.250 nan 0.000 0.528 338 R N 0.994 121.505 120.500 0.019 0.000 2.543 338 R HA 0.108 4.448 4.340 -0.001 0.000 0.277 338 R C 1.136 177.452 176.300 0.026 0.000 1.074 338 R CA 0.176 56.307 56.100 0.052 0.000 1.076 338 R CB 0.601 30.962 30.300 0.102 0.000 0.993 338 R HN -0.020 nan 8.270 nan 0.000 0.459 339 K N 1.429 121.830 120.400 0.003 0.000 2.167 339 K HA -0.034 4.286 4.320 -0.001 0.000 0.203 339 K C -0.111 176.284 176.600 -0.342 0.000 1.052 339 K CA 1.141 57.321 56.287 -0.179 0.000 0.956 339 K CB 0.265 32.643 32.500 -0.204 0.000 0.735 339 K HN 0.415 nan 8.250 nan 0.000 0.451 340 Y N -0.371 119.962 120.300 0.055 0.000 2.512 340 Y HA 0.339 4.888 4.550 -0.001 0.000 0.348 340 Y C -0.346 175.653 175.900 0.165 0.000 0.990 340 Y CA -1.623 56.502 58.100 0.041 0.000 1.033 340 Y CB 1.599 40.035 38.460 -0.040 0.000 1.259 340 Y HN -0.108 nan 8.280 nan 0.000 0.461 341 F N -0.760 119.273 119.950 0.139 0.000 2.706 341 F HA 0.884 5.410 4.527 -0.001 0.000 0.328 341 F C -1.610 174.222 175.800 0.054 0.000 1.123 341 F CA -1.151 56.895 58.000 0.076 0.000 0.978 341 F CB 1.612 40.638 39.000 0.043 0.000 1.404 341 F HN 0.401 nan 8.300 nan 0.000 0.497 342 D N 0.000 120.481 120.400 0.135 0.000 2.531 342 D HA 0.552 5.191 4.640 -0.001 0.000 0.244 342 D C -1.414 174.980 176.300 0.157 0.000 1.090 342 D CA -0.599 53.385 54.000 -0.027 0.000 0.989 342 D CB 1.709 42.498 40.800 -0.018 0.000 1.433 342 D HN 0.736 nan 8.370 nan 0.000 0.492 343 L N 0.491 121.745 121.223 0.051 0.000 2.334 343 L HA 0.426 4.766 4.340 -0.001 0.000 0.277 343 L C 0.238 177.173 176.870 0.109 0.000 1.075 343 L CA -0.761 54.157 54.840 0.131 0.000 0.804 343 L CB 0.899 43.018 42.059 0.100 0.000 1.174 343 L HN 0.481 nan 8.230 nan 0.000 0.438 344 N N 2.141 120.909 118.700 0.114 0.000 2.448 344 N HA 0.553 5.293 4.740 -0.001 0.000 0.279 344 N C -1.458 174.115 175.510 0.105 0.000 1.025 344 N CA -0.368 52.743 53.050 0.102 0.000 0.898 344 N CB 2.018 40.545 38.487 0.068 0.000 1.303 344 N HN 0.710 nan 8.380 nan 0.000 0.495 345 A N 3.337 126.248 122.820 0.151 0.000 2.304 345 A HA 0.437 4.757 4.320 -0.001 0.000 0.323 345 A C -0.451 177.217 177.584 0.141 0.000 1.195 345 A CA -0.550 51.548 52.037 0.103 0.000 0.826 345 A CB 1.017 20.110 19.000 0.155 0.000 1.184 345 A HN 0.699 nan 8.150 nan 0.000 0.496 346 Q N 1.186 120.987 119.800 0.002 0.000 2.337 346 Q HA 0.556 4.896 4.340 -0.001 0.000 0.266 346 Q C -1.723 174.156 176.000 -0.202 0.000 1.023 346 Q CA -0.220 55.590 55.803 0.011 0.000 0.829 346 Q CB 2.276 31.056 28.738 0.070 0.000 1.306 346 Q HN 0.656 nan 8.270 nan 0.000 0.449 347 F N 1.713 121.592 119.950 -0.119 0.000 2.469 347 F HA 0.568 5.095 4.527 -0.001 0.000 0.332 347 F C -0.447 175.089 175.800 -0.441 0.000 1.103 347 F CA -0.529 57.397 58.000 -0.124 0.000 0.979 347 F CB 1.057 40.056 39.000 -0.002 0.000 1.137 347 F HN 0.387 nan 8.300 nan 0.000 0.463 348 F N 0.883 120.887 119.950 0.090 0.000 2.599 348 F HA 0.508 5.034 4.527 -0.001 0.000 0.311 348 F C -0.780 174.972 175.800 -0.081 0.000 1.076 348 F CA -1.403 56.626 58.000 0.049 0.000 0.937 348 F CB 1.352 40.422 39.000 0.116 0.000 1.282 348 F HN 0.276 nan 8.300 nan 0.000 0.460 349 Y N 0.056 120.552 120.300 0.326 0.000 2.316 349 Y HA 0.360 4.910 4.550 -0.001 0.000 0.324 349 Y C 1.472 177.467 175.900 0.157 0.000 1.267 349 Y CA 0.090 58.312 58.100 0.203 0.000 1.311 349 Y CB 1.031 39.588 38.460 0.161 0.000 1.267 349 Y HN 0.790 nan 8.280 nan 0.000 0.516 350 G N -0.009 108.944 108.800 0.255 0.000 2.462 350 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.220 350 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.220 350 G C 1.539 176.472 174.900 0.055 0.000 1.121 350 G CA 1.189 46.362 45.100 0.122 0.000 0.758 350 G HN 0.943 nan 8.290 nan 0.000 0.559 351 C N -1.181 118.133 119.300 0.024 0.000 2.432 351 C HA 0.474 4.934 4.460 -0.001 0.000 0.282 351 C C 2.303 177.279 174.990 -0.022 0.000 1.388 351 C CA 0.299 59.220 59.018 -0.162 0.000 1.777 351 C CB -0.742 26.699 27.740 -0.498 0.000 1.882 351 C HN 1.269 nan 8.230 nan 0.000 0.520 352 G N -0.328 108.564 108.800 0.152 0.000 2.192 352 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.193 352 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.193 352 G C -0.090 175.014 174.900 0.340 0.000 0.999 352 G CA 0.063 45.288 45.100 0.208 0.000 0.659 352 G HN 0.426 nan 8.290 nan 0.000 0.503 353 M N 1.824 121.651 119.600 0.378 0.000 2.251 353 M HA 0.259 4.739 4.480 -0.001 0.000 0.346 353 M C 0.575 177.111 176.300 0.392 0.000 1.499 353 M CA -0.125 55.399 55.300 0.374 0.000 1.128 353 M CB 0.383 33.203 32.600 0.365 0.000 1.809 353 M HN 0.377 nan 8.290 nan 0.000 0.464 354 E N 3.146 123.522 120.200 0.293 0.000 2.299 354 E HA 0.083 4.433 4.350 -0.001 0.000 0.272 354 E C 0.322 176.909 176.600 -0.021 0.000 1.043 354 E CA -0.164 56.248 56.400 0.020 0.000 0.895 354 E CB 0.689 30.361 29.700 -0.047 0.000 1.011 354 E HN 0.628 nan 8.360 nan 0.000 0.432 355 I N 3.578 124.098 120.570 -0.083 0.000 2.206 355 I HA 0.104 4.274 4.170 -0.001 0.000 0.239 355 I C 1.316 177.366 176.117 -0.113 0.000 1.078 355 I CA 1.212 62.510 61.300 -0.004 0.000 1.367 355 I CB -0.147 37.914 38.000 0.102 0.000 1.078 355 I HN 0.737 nan 8.210 nan 0.000 0.413 356 G N -0.817 107.884 108.800 -0.164 0.000 2.356 356 G HA2 0.373 4.333 3.960 -0.001 0.000 0.288 356 G HA3 0.373 4.333 3.960 -0.001 0.000 0.288 356 G C -1.150 173.544 174.900 -0.343 0.000 1.302 356 G CA -0.356 44.546 45.100 -0.330 0.000 0.887 356 G HN 0.400 nan 8.290 nan 0.000 0.521 357 G N -1.139 107.318 108.800 -0.572 0.000 2.452 357 G HA2 0.789 4.748 3.960 -0.001 0.000 0.324 357 G HA3 0.789 4.748 3.960 -0.001 0.000 0.324 357 G C -1.377 173.076 174.900 -0.745 0.000 1.214 357 G CA -0.630 44.239 45.100 -0.385 0.000 0.947 357 G HN 0.625 nan 8.290 nan 0.000 0.478 358 F N 0.783 120.690 119.950 -0.071 0.000 2.556 358 F HA 0.557 5.084 4.527 0.000 0.000 0.314 358 F C 0.315 176.088 175.800 -0.045 0.000 1.106 358 F CA -1.013 56.848 58.000 -0.232 0.000 0.911 358 F CB 2.499 41.350 39.000 -0.248 0.000 1.190 358 F HN 0.489 nan 8.300 nan 0.000 0.448 359 V N -0.412 119.591 119.914 0.149 0.000 2.850 359 V HA 0.874 4.994 4.120 -0.001 0.000 0.315 359 V C -0.014 176.252 176.094 0.287 0.000 1.064 359 V CA -0.723 61.689 62.300 0.187 0.000 0.979 359 V CB 1.333 33.223 31.823 0.112 0.000 1.039 359 V HN 0.855 nan 8.190 nan 0.000 0.452 360 S N 2.207 117.994 115.700 0.146 0.000 2.694 360 S HA 0.515 4.984 4.470 -0.001 0.000 0.278 360 S C 0.007 174.653 174.600 0.077 0.000 1.152 360 S CA -0.736 57.519 58.200 0.092 0.000 1.010 360 S CB 0.763 63.789 63.200 -0.290 0.000 1.104 360 S HN 0.862 nan 8.310 nan 0.000 0.547 361 Q N 0.194 120.102 119.800 0.179 0.000 2.471 361 Q HA 0.354 4.694 4.340 -0.001 0.000 0.223 361 Q C -0.098 175.919 176.000 0.028 0.000 1.045 361 Q CA -0.223 55.669 55.803 0.149 0.000 0.956 361 Q CB 0.213 29.101 28.738 0.250 0.000 1.249 361 Q HN 0.591 nan 8.270 nan 0.000 0.549 362 R N 0.338 120.851 120.500 0.022 0.000 2.590 362 R HA 0.255 4.595 4.340 -0.001 0.000 0.274 362 R C -0.384 175.925 176.300 0.016 0.000 1.061 362 R CA 0.393 56.472 56.100 -0.034 0.000 1.081 362 R CB 0.173 30.417 30.300 -0.092 0.000 0.984 362 R HN 0.457 nan 8.270 nan 0.000 0.448 363 I N 2.947 123.411 120.570 -0.177 0.000 2.436 363 I HA 0.284 4.453 4.170 -0.001 0.000 0.289 363 I C -0.231 175.785 176.117 -0.168 0.000 1.010 363 I CA -0.939 60.185 61.300 -0.293 0.000 1.098 363 I CB 2.015 39.450 38.000 -0.941 0.000 1.266 363 I HN 0.437 nan 8.210 nan 0.000 0.434 364 K N 5.616 126.010 120.400 -0.010 0.000 2.201 364 K HA 0.478 4.798 4.320 -0.001 0.000 0.278 364 K C -0.925 175.599 176.600 -0.128 0.000 1.027 364 K CA -0.491 55.656 56.287 -0.234 0.000 0.909 364 K CB 1.373 33.660 32.500 -0.354 0.000 1.062 364 K HN 0.404 nan 8.250 nan 0.000 0.465 365 V N 6.714 126.551 119.914 -0.128 0.000 2.508 365 V HA 0.178 4.298 4.120 -0.001 0.000 0.281 365 V C 0.326 176.389 176.094 -0.051 0.000 1.041 365 V CA -0.344 61.956 62.300 -0.000 0.000 1.016 365 V CB 0.035 31.872 31.823 0.023 0.000 0.984 365 V HN 0.689 nan 8.190 nan 0.000 0.478 366 I N 2.136 122.709 120.570 0.005 0.000 2.693 366 I HA 0.606 4.775 4.170 -0.001 0.000 0.303 366 I C 1.091 177.236 176.117 0.047 0.000 1.025 366 I CA -0.367 60.944 61.300 0.019 0.000 1.086 366 I CB 2.245 40.270 38.000 0.043 0.000 1.268 366 I HN 0.519 nan 8.210 nan 0.000 0.440 367 S N 2.666 118.410 115.700 0.073 0.000 2.395 367 S HA 0.238 4.707 4.470 -0.001 0.000 0.225 367 S C 0.600 175.299 174.600 0.165 0.000 1.027 367 S CA 0.494 58.782 58.200 0.146 0.000 0.965 367 S CB -0.122 63.182 63.200 0.172 0.000 0.812 367 S HN 0.770 nan 8.310 nan 0.000 0.482 368 K N 0.445 120.917 120.400 0.119 0.000 2.610 368 K HA 0.412 4.732 4.320 -0.001 0.000 0.278 368 K C -3.322 173.340 176.600 0.103 0.000 0.964 368 K CA -1.784 54.573 56.287 0.116 0.000 0.859 368 K CB 1.599 34.163 32.500 0.108 0.000 1.434 368 K HN -0.075 nan 8.250 nan 0.000 0.410 369 P HA -0.045 nan 4.420 nan 0.000 0.262 369 P C -0.586 176.793 177.300 0.133 0.000 1.182 369 P CA 0.104 63.284 63.100 0.133 0.000 0.761 369 P CB 0.754 32.564 31.700 0.184 0.000 0.795 370 S N 2.614 118.378 115.700 0.108 0.000 2.573 370 S HA 0.067 4.537 4.470 -0.001 0.000 0.277 370 S C 0.534 175.262 174.600 0.213 0.000 1.346 370 S CA 0.074 58.342 58.200 0.113 0.000 1.034 370 S CB 0.065 63.296 63.200 0.052 0.000 0.879 370 S HN 0.333 nan 8.310 nan 0.000 0.528 371 K N 1.395 121.880 120.400 0.142 0.000 2.676 371 K HA 0.139 4.458 4.320 -0.001 0.000 0.205 371 K C -0.423 176.235 176.600 0.096 0.000 1.084 371 K CA -0.462 55.896 56.287 0.118 0.000 1.057 371 K CB 0.468 33.001 32.500 0.054 0.000 0.791 371 K HN 0.531 nan 8.250 nan 0.000 0.484 372 K N 1.492 121.958 120.400 0.109 0.000 2.322 372 K HA 0.134 4.454 4.320 -0.001 0.000 0.283 372 K C 0.082 176.744 176.600 0.102 0.000 1.042 372 K CA -0.010 56.326 56.287 0.081 0.000 0.958 372 K CB 1.121 33.655 32.500 0.057 0.000 0.984 372 K HN -0.240 nan 8.250 nan 0.000 0.473 373 K N 1.668 122.115 120.400 0.079 0.000 2.356 373 K HA 0.079 4.399 4.320 -0.001 0.000 0.195 373 K C 0.558 177.225 176.600 0.112 0.000 1.037 373 K CA 0.727 57.066 56.287 0.086 0.000 1.014 373 K CB 0.282 32.810 32.500 0.048 0.000 0.815 373 K HN 0.636 nan 8.250 nan 0.000 0.507 374 Q N -0.582 119.279 119.800 0.102 0.000 3.017 374 Q HA 0.334 4.673 4.340 -0.001 0.000 0.299 374 Q C 0.004 176.078 176.000 0.124 0.000 1.046 374 Q CA -0.740 55.130 55.803 0.111 0.000 0.821 374 Q CB 1.402 30.182 28.738 0.070 0.000 1.481 374 Q HN 0.036 nan 8.270 nan 0.000 0.494 381 C N 0.712 120.021 119.300 0.015 0.000 2.323 381 C HA -0.250 4.210 4.460 -0.001 0.000 0.276 381 C C 2.008 177.018 174.990 0.033 0.000 1.151 381 C CA 2.912 61.949 59.018 0.031 0.000 1.789 381 C CB -1.610 26.146 27.740 0.026 0.000 1.921 381 C HN 0.952 nan 8.230 nan 0.000 0.417 382 K N -3.676 116.688 120.400 -0.061 0.000 3.575 382 K HA -0.314 4.006 4.320 -0.001 0.000 0.272 382 K C 1.081 177.639 176.600 -0.069 0.000 1.019 382 K CA 1.656 57.831 56.287 -0.186 0.000 1.123 382 K CB -1.956 30.494 32.500 -0.083 0.000 1.364 382 K HN 0.661 nan 8.250 nan 0.000 0.482 383 Y N 1.622 121.894 120.300 -0.047 0.000 2.256 383 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 383 Y C 1.825 177.708 175.900 -0.029 0.000 1.155 383 Y CA 2.030 60.132 58.100 0.002 0.000 1.203 383 Y CB 0.054 38.538 38.460 0.040 0.000 0.980 383 Y HN 0.153 nan 8.280 nan 0.000 0.530 384 L N -1.161 120.100 121.223 0.062 0.000 2.558 384 L HA 0.002 4.342 4.340 -0.001 0.000 0.225 384 L C 0.968 177.752 176.870 -0.142 0.000 1.128 384 L CA -0.461 54.369 54.840 -0.018 0.000 0.868 384 L CB -0.383 41.672 42.059 -0.007 0.000 1.006 384 L HN 0.137 nan 8.230 nan 0.000 0.454 385 C N 0.196 119.365 119.300 -0.217 0.000 2.553 385 C HA 0.351 4.811 4.460 -0.001 0.000 0.345 385 C C 0.585 175.526 174.990 -0.082 0.000 1.369 385 C CA -0.513 58.340 59.018 -0.275 0.000 2.447 385 C CB 0.676 28.003 27.740 -0.690 0.000 2.358 385 C HN 0.121 nan 8.230 nan 0.000 0.676 386 I N 1.652 122.231 120.570 0.015 0.000 2.439 386 I HA 0.417 4.587 4.170 -0.001 0.000 0.283 386 I C 0.230 176.468 176.117 0.201 0.000 1.023 386 I CA 0.046 61.389 61.300 0.072 0.000 1.100 386 I CB 0.907 38.906 38.000 -0.003 0.000 1.238 386 I HN 0.730 nan 8.210 nan 0.000 0.445 387 A N 4.424 127.350 122.820 0.177 0.000 2.327 387 A HA 0.481 4.801 4.320 -0.001 0.000 0.283 387 A C 0.316 177.875 177.584 -0.041 0.000 1.127 387 A CA -0.274 51.752 52.037 -0.020 0.000 0.810 387 A CB 1.003 19.897 19.000 -0.176 0.000 1.066 387 A HN 0.647 nan 8.150 nan 0.000 0.492 388 S N 0.903 116.567 115.700 -0.060 0.000 2.563 388 S HA 0.376 4.846 4.470 -0.001 0.000 0.294 388 S C 1.429 176.016 174.600 -0.023 0.000 1.279 388 S CA 1.347 59.544 58.200 -0.004 0.000 1.069 388 S CB -0.251 62.973 63.200 0.041 0.000 0.828 388 S HN 2.444 nan 8.310 nan 0.000 0.497 389 G N 2.998 111.746 108.800 -0.088 0.000 2.157 389 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.248 389 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.248 389 G C 0.183 175.020 174.900 -0.104 0.000 0.979 389 G CA 0.442 45.458 45.100 -0.140 0.000 0.650 389 G HN 1.308 nan 8.290 nan 0.000 0.529 390 T N -2.036 112.471 114.554 -0.078 0.000 2.923 390 T HA 0.731 5.080 4.350 -0.001 0.000 0.281 390 T C 0.028 174.721 174.700 -0.012 0.000 0.995 390 T CA -0.721 61.358 62.100 -0.035 0.000 0.985 390 T CB 2.135 70.991 68.868 -0.020 0.000 1.114 390 T HN 0.239 nan 8.240 nan 0.000 0.548 391 K N 0.787 121.201 120.400 0.023 0.000 2.130 391 K HA 0.641 4.961 4.320 -0.001 0.000 0.268 391 K C -0.516 176.153 176.600 0.115 0.000 0.983 391 K CA -0.806 55.526 56.287 0.075 0.000 0.893 391 K CB 1.764 34.313 32.500 0.082 0.000 1.066 391 K HN 0.675 nan 8.250 nan 0.000 0.450 392 V N -2.056 117.972 119.914 0.189 0.000 2.971 392 V HA 0.800 4.919 4.120 -0.001 0.000 0.309 392 V C -0.848 175.459 176.094 0.355 0.000 1.130 392 V CA -1.163 61.272 62.300 0.225 0.000 0.964 392 V CB 1.681 33.617 31.823 0.189 0.000 1.029 392 V HN 0.847 nan 8.190 nan 0.000 0.427 393 A N 3.776 126.800 122.820 0.340 0.000 2.306 393 A HA 0.967 5.287 4.320 -0.001 0.000 0.330 393 A C -0.769 177.072 177.584 0.428 0.000 1.146 393 A CA -0.813 51.493 52.037 0.450 0.000 0.827 393 A CB 1.229 20.389 19.000 0.267 0.000 1.178 393 A HN 1.080 nan 8.150 nan 0.000 0.490 394 L N 1.995 123.522 121.223 0.506 0.000 2.406 394 L HA 0.631 4.971 4.340 -0.001 0.000 0.272 394 L C -0.914 176.375 176.870 0.698 0.000 0.980 394 L CA -0.339 54.754 54.840 0.421 0.000 0.831 394 L CB 1.464 43.570 42.059 0.078 0.000 1.253 394 L HN 0.839 nan 8.230 nan 0.000 0.406 395 F N 1.099 121.390 119.950 0.570 0.000 2.631 395 F HA 0.737 5.264 4.527 -0.001 0.000 0.328 395 F C -0.800 175.146 175.800 0.243 0.000 1.067 395 F CA -1.138 57.120 58.000 0.430 0.000 0.969 395 F CB 1.837 41.021 39.000 0.308 0.000 1.332 395 F HN 0.343 nan 8.300 nan 0.000 0.490 396 N N 0.627 119.426 118.700 0.165 0.000 2.454 396 N HA 0.368 5.107 4.740 -0.001 0.000 0.291 396 N C -1.623 173.841 175.510 -0.077 0.000 1.079 396 N CA -0.725 52.203 53.050 -0.204 0.000 0.893 396 N CB 1.446 39.513 38.487 -0.700 0.000 1.512 396 N HN 0.594 nan 8.380 nan 0.000 0.497 397 R N 1.975 122.454 120.500 -0.035 0.000 2.500 397 R HA 0.548 4.887 4.340 -0.001 0.000 0.277 397 R C -0.917 175.329 176.300 -0.090 0.000 1.026 397 R CA -0.794 55.297 56.100 -0.016 0.000 1.058 397 R CB 0.721 31.050 30.300 0.048 0.000 1.078 397 R HN 0.499 nan 8.270 nan 0.000 0.509 398 L N -0.180 120.998 121.223 -0.075 0.000 2.343 398 L HA 0.525 4.865 4.340 -0.001 0.000 0.278 398 L C 0.144 176.978 176.870 -0.060 0.000 0.996 398 L CA -0.980 53.808 54.840 -0.087 0.000 0.831 398 L CB 1.524 43.525 42.059 -0.096 0.000 1.232 398 L HN 0.436 nan 8.230 nan 0.000 0.413 399 R N 1.683 122.148 120.500 -0.059 0.000 3.363 399 R HA -0.268 4.072 4.340 -0.001 0.000 0.239 399 R C 0.874 177.155 176.300 -0.031 0.000 0.966 399 R CA 0.784 56.858 56.100 -0.044 0.000 0.651 399 R CB -2.023 28.253 30.300 -0.040 0.000 1.041 399 R HN 1.079 nan 8.270 nan 0.000 0.478 400 S N -2.816 112.870 115.700 -0.024 0.000 3.364 400 S HA -0.338 4.131 4.470 -0.001 0.000 0.361 400 S C 0.112 174.705 174.600 -0.012 0.000 1.107 400 S CA 1.460 59.656 58.200 -0.007 0.000 1.029 400 S CB -0.773 62.425 63.200 -0.004 0.000 0.912 400 S HN 0.732 nan 8.310 nan 0.000 0.513 401 Q N -1.072 118.716 119.800 -0.019 0.000 3.067 401 Q HA 0.409 4.749 4.340 -0.001 0.000 0.196 401 Q C 0.162 176.147 176.000 -0.026 0.000 0.878 401 Q CA 0.480 56.272 55.803 -0.019 0.000 1.278 401 Q CB 0.399 29.125 28.738 -0.019 0.000 1.633 401 Q HN 0.804 nan 8.270 nan 0.000 0.621 402 T N -0.643 113.895 114.554 -0.027 0.000 3.254 402 T HA 0.392 4.742 4.350 -0.001 0.000 0.267 402 T C 0.667 175.356 174.700 -0.019 0.000 0.946 402 T CA 0.916 62.999 62.100 -0.029 0.000 0.991 402 T CB 0.515 69.356 68.868 -0.045 0.000 1.205 402 T HN 0.917 nan 8.240 nan 0.000 0.494 403 V N -0.201 119.704 119.914 -0.016 0.000 3.520 403 V HA 0.273 4.393 4.120 -0.001 0.000 0.221 403 V C -0.397 175.697 176.094 0.001 0.000 1.677 403 V CA 0.665 62.966 62.300 0.002 0.000 0.904 403 V CB 0.067 31.891 31.823 0.002 0.000 0.955 403 V HN 0.466 nan 8.190 nan 0.000 0.469 404 S N 1.353 117.037 115.700 -0.026 0.000 2.614 404 S HA 0.693 5.162 4.470 -0.001 0.000 0.265 404 S C -0.075 174.487 174.600 -0.063 0.000 1.303 404 S CA 0.652 58.825 58.200 -0.044 0.000 1.000 404 S CB 1.385 64.542 63.200 -0.073 0.000 0.935 404 S HN 0.726 nan 8.310 nan 0.000 0.551 405 T N 2.010 116.495 114.554 -0.115 0.000 2.923 405 T HA 0.527 4.876 4.350 -0.001 0.000 0.311 405 T C -0.790 173.664 174.700 -0.409 0.000 1.183 405 T CA -0.720 61.250 62.100 -0.216 0.000 1.020 405 T CB 1.444 70.190 68.868 -0.203 0.000 1.165 405 T HN 0.462 nan 8.240 nan 0.000 0.482 406 R N 0.656 120.871 120.500 -0.475 0.000 2.837 406 R HA 0.661 5.001 4.340 -0.001 0.000 0.271 406 R C -1.594 174.448 176.300 -0.429 0.000 0.993 406 R CA -0.932 54.901 56.100 -0.446 0.000 0.931 406 R CB 2.017 32.234 30.300 -0.138 0.000 1.206 406 R HN 0.592 nan 8.270 nan 0.000 0.474 407 Y N 0.613 121.090 120.300 0.294 0.000 2.425 407 Y HA 0.325 4.875 4.550 -0.001 0.000 0.344 407 Y C -0.241 175.936 175.900 0.461 0.000 0.969 407 Y CA -1.155 57.205 58.100 0.433 0.000 1.052 407 Y CB 1.330 40.035 38.460 0.408 0.000 1.215 407 Y HN 0.314 nan 8.280 nan 0.000 0.451 408 L N 4.725 126.366 121.223 0.696 0.000 2.513 408 L HA 0.166 4.505 4.340 -0.001 0.000 0.272 408 L C -0.432 176.914 176.870 0.794 0.000 1.187 408 L CA 0.826 56.004 54.840 0.563 0.000 0.895 408 L CB -0.397 41.778 42.059 0.193 0.000 1.147 408 L HN 0.784 nan 8.230 nan 0.000 0.483 409 H N 3.849 123.233 119.070 0.525 0.000 3.087 409 H HA 0.356 4.912 4.556 0.001 0.000 0.348 409 H C -1.597 173.929 175.328 0.330 0.000 1.092 409 H CA -0.835 55.452 56.048 0.398 0.000 1.285 409 H CB 1.841 31.753 29.762 0.249 0.000 1.875 409 H HN 0.523 nan 8.280 nan 0.000 0.512 410 V N 4.209 123.948 119.914 -0.291 0.000 2.465 410 V HA 0.459 4.579 4.120 -0.001 0.000 0.279 410 V C -0.520 175.185 176.094 -0.648 0.000 1.045 410 V CA -0.051 61.952 62.300 -0.495 0.000 0.938 410 V CB 1.374 32.784 31.823 -0.687 0.000 0.986 410 V HN 0.845 nan 8.190 nan 0.000 0.467 411 E N 4.847 124.772 120.200 -0.458 0.000 2.302 411 E HA 0.473 4.823 4.350 -0.001 0.000 0.263 411 E C 0.149 176.581 176.600 -0.281 0.000 0.897 411 E CA -0.046 56.106 56.400 -0.414 0.000 0.809 411 E CB 1.204 30.599 29.700 -0.508 0.000 1.270 411 E HN 1.662 nan 8.360 nan 0.000 0.410 412 G N 5.233 113.914 108.800 -0.199 0.000 2.367 412 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.295 412 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.295 412 G C 0.313 175.144 174.900 -0.114 0.000 1.019 412 G CA 0.663 45.682 45.100 -0.135 0.000 1.224 412 G HN 0.799 nan 8.290 nan 0.000 0.510 413 N N -3.235 115.395 118.700 -0.117 0.000 2.863 413 N HA -0.187 4.553 4.740 -0.001 0.000 0.245 413 N C 0.517 176.002 175.510 -0.042 0.000 1.001 413 N CA 2.369 55.376 53.050 -0.072 0.000 0.901 413 N CB -1.508 36.958 38.487 -0.035 0.000 1.124 413 N HN 2.092 nan 8.380 nan 0.000 0.582 414 A N -0.521 122.253 122.820 -0.076 0.000 2.414 414 A HA 0.730 5.050 4.320 -0.001 0.000 0.306 414 A C -0.584 177.007 177.584 0.013 0.000 1.054 414 A CA -0.606 51.444 52.037 0.023 0.000 0.724 414 A CB 0.828 19.846 19.000 0.029 0.000 1.267 414 A HN 0.025 nan 8.150 nan 0.000 0.418 415 F N 3.704 123.684 119.950 0.049 0.000 2.456 415 F HA 0.404 4.929 4.527 -0.003 0.000 0.358 415 F C 1.309 177.234 175.800 0.210 0.000 1.095 415 F CA 0.932 58.996 58.000 0.108 0.000 1.216 415 F CB 0.723 39.735 39.000 0.021 0.000 1.125 415 F HN 0.760 nan 8.300 nan 0.000 0.549 416 H N 1.369 120.580 119.070 0.235 0.000 2.949 416 H HA 0.842 5.399 4.556 0.001 0.000 0.310 416 H C -1.751 173.772 175.328 0.325 0.000 1.405 416 H CA -1.898 54.295 56.048 0.241 0.000 1.253 416 H CB 1.228 31.094 29.762 0.174 0.000 1.932 416 H HN 0.526 nan 8.280 nan 0.000 0.602 417 A N 1.346 124.193 122.820 0.044 0.000 2.328 417 A HA 0.445 4.764 4.320 -0.001 0.000 0.318 417 A C -0.070 177.436 177.584 -0.129 0.000 1.347 417 A CA -0.227 51.849 52.037 0.065 0.000 0.842 417 A CB 0.230 19.352 19.000 0.204 0.000 1.148 417 A HN 0.761 nan 8.150 nan 0.000 0.499 418 S N 1.604 117.225 115.700 -0.131 0.000 2.616 418 S HA 0.418 4.888 4.470 -0.001 0.000 0.277 418 S C 1.270 175.973 174.600 0.172 0.000 1.234 418 S CA 0.199 58.365 58.200 -0.055 0.000 1.028 418 S CB 1.044 64.248 63.200 0.007 0.000 0.988 418 S HN 1.389 nan 8.310 nan 0.000 0.522 419 S N 1.670 117.465 115.700 0.159 0.000 2.548 419 S HA 0.070 4.539 4.470 -0.001 0.000 0.215 419 S C 1.160 175.938 174.600 0.297 0.000 0.976 419 S CA 0.632 58.940 58.200 0.180 0.000 0.908 419 S CB -0.351 62.909 63.200 0.100 0.000 0.781 419 S HN 0.922 nan 8.310 nan 0.000 0.519 420 T N -2.230 112.484 114.554 0.265 0.000 3.010 420 T HA 0.402 4.752 4.350 -0.001 0.000 0.253 420 T C 0.203 174.985 174.700 0.137 0.000 0.939 420 T CA -0.340 61.886 62.100 0.209 0.000 0.910 420 T CB 0.155 69.115 68.868 0.153 0.000 1.226 420 T HN 0.167 nan 8.240 nan 0.000 0.508 421 K N 1.197 121.589 120.400 -0.014 0.000 2.328 421 K HA 0.605 4.924 4.320 -0.001 0.000 0.246 421 K C -1.374 175.103 176.600 -0.205 0.000 0.955 421 K CA -1.023 55.067 56.287 -0.328 0.000 0.817 421 K CB 2.165 34.165 32.500 -0.834 0.000 1.208 421 K HN 0.430 nan 8.250 nan 0.000 0.432 422 W N 0.065 121.164 121.300 -0.334 0.000 2.915 422 W HA 0.558 5.218 4.660 -0.000 0.000 0.337 422 W C -0.620 175.851 176.519 -0.080 0.000 1.102 422 W CA -1.358 55.930 57.345 -0.096 0.000 1.224 422 W CB 0.733 30.120 29.460 -0.121 0.000 1.416 422 W HN 0.656 nan 8.180 nan 0.000 0.503 423 G N 0.950 109.897 108.800 0.246 0.000 2.395 423 G HA2 0.524 4.484 3.960 -0.001 0.000 0.283 423 G HA3 0.524 4.484 3.960 -0.001 0.000 0.283 423 G C -0.797 173.886 174.900 -0.361 0.000 1.178 423 G CA -0.729 44.150 45.100 -0.368 0.000 0.837 423 G HN 0.764 nan 8.290 nan 0.000 0.518 424 A N 2.029 124.590 122.820 -0.431 0.000 2.343 424 A HA 0.672 4.991 4.320 -0.001 0.000 0.305 424 A C -0.668 176.696 177.584 -0.366 0.000 1.308 424 A CA -0.442 51.510 52.037 -0.141 0.000 0.949 424 A CB -0.218 18.793 19.000 0.018 0.000 1.148 424 A HN 0.507 nan 8.150 nan 0.000 0.545 425 F N 1.001 121.037 119.950 0.143 0.000 2.450 425 F HA 0.405 4.931 4.527 -0.002 0.000 0.332 425 F C 0.930 176.761 175.800 0.051 0.000 1.093 425 F CA -0.371 57.686 58.000 0.095 0.000 1.003 425 F CB 1.957 41.017 39.000 0.101 0.000 1.151 425 F HN 0.404 nan 8.300 nan 0.000 0.474 426 T N 4.220 118.889 114.554 0.192 0.000 2.761 426 T HA 0.312 4.662 4.350 -0.001 0.000 0.296 426 T C -0.180 174.490 174.700 -0.050 0.000 0.934 426 T CA -0.185 61.922 62.100 0.011 0.000 1.091 426 T CB 0.403 69.240 68.868 -0.052 0.000 0.896 426 T HN 0.454 nan 8.240 nan 0.000 0.515 427 I N 4.482 124.997 120.570 -0.092 0.000 2.331 427 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 427 I C -0.346 175.689 176.117 -0.137 0.000 0.998 427 I CA -0.649 60.623 61.300 -0.048 0.000 1.267 427 I CB 0.333 38.353 38.000 0.033 0.000 1.386 427 I HN 0.588 nan 8.210 nan 0.000 0.476 428 H N 7.238 126.395 119.070 0.146 0.000 2.495 428 H HA 0.314 4.869 4.556 -0.001 0.000 0.348 428 H C -0.826 174.603 175.328 0.168 0.000 1.113 428 H CA -0.805 55.349 56.048 0.176 0.000 1.195 428 H CB 2.279 32.222 29.762 0.301 0.000 1.521 428 H HN 0.381 nan 8.280 nan 0.000 0.509 429 L N 4.253 125.643 121.223 0.278 0.000 2.433 429 L HA 0.039 4.379 4.340 -0.001 0.000 0.284 429 L C 0.014 177.038 176.870 0.256 0.000 1.120 429 L CA -0.076 54.900 54.840 0.226 0.000 0.879 429 L CB -1.256 40.897 42.059 0.156 0.000 1.232 429 L HN 0.397 nan 8.230 nan 0.000 0.454 430 F N 3.089 123.110 119.950 0.119 0.000 2.563 430 F HA 0.057 4.583 4.527 -0.001 0.000 0.363 430 F C 1.028 176.879 175.800 0.084 0.000 1.123 430 F CA 0.424 58.482 58.000 0.098 0.000 1.307 430 F CB 0.587 39.585 39.000 -0.004 0.000 1.115 430 F HN 0.670 nan 8.300 nan 0.000 0.592 431 D N 1.487 121.503 120.400 -0.640 0.000 2.871 431 D HA 0.282 4.922 4.640 -0.001 0.000 0.223 431 D C -1.344 174.651 176.300 -0.507 0.000 1.225 431 D CA -0.015 53.738 54.000 -0.411 0.000 1.188 431 D CB 0.570 41.219 40.800 -0.251 0.000 1.105 431 D HN 0.538 nan 8.370 nan 0.000 0.444 432 D N -0.884 119.315 120.400 -0.335 0.000 2.602 432 D HA 0.582 5.222 4.640 -0.001 0.000 0.236 432 D C -1.212 175.022 176.300 -0.109 0.000 1.209 432 D CA -0.364 53.543 54.000 -0.155 0.000 0.831 432 D CB 2.127 42.891 40.800 -0.060 0.000 1.478 432 D HN 0.254 nan 8.370 nan 0.000 0.438 438 E N 0.359 120.618 120.200 0.099 0.000 2.369 438 E HA 0.325 4.674 4.350 -0.001 0.000 0.279 438 E C -1.128 175.540 176.600 0.114 0.000 1.179 438 E CA 0.095 56.534 56.400 0.066 0.000 0.919 438 E CB 0.339 30.046 29.700 0.011 0.000 1.253 438 E HN 0.376 nan 8.360 nan 0.000 0.421 439 T N -1.197 113.432 114.554 0.125 0.000 3.517 439 T HA 0.150 4.499 4.350 -0.001 0.000 0.190 439 T C 0.835 175.659 174.700 0.207 0.000 0.906 439 T CA 0.578 62.738 62.100 0.101 0.000 1.009 439 T CB -0.686 68.208 68.868 0.043 0.000 1.158 439 T HN 0.267 nan 8.240 nan 0.000 0.312 440 D N 2.070 122.570 120.400 0.167 0.000 2.158 440 D HA -0.014 4.625 4.640 -0.001 0.000 0.197 440 D C 0.688 177.132 176.300 0.240 0.000 0.995 440 D CA 1.132 55.245 54.000 0.189 0.000 0.846 440 D CB -0.111 40.753 40.800 0.106 0.000 0.941 440 D HN 0.370 nan 8.370 nan 0.000 0.456 441 N N -0.392 118.427 118.700 0.198 0.000 2.443 441 N HA 0.262 5.001 4.740 -0.001 0.000 0.269 441 N C -1.367 174.248 175.510 0.175 0.000 0.985 441 N CA -0.338 52.764 53.050 0.087 0.000 0.921 441 N CB 1.003 39.499 38.487 0.014 0.000 1.195 441 N HN -0.116 nan 8.380 nan 0.000 0.492 442 F N 0.980 120.944 119.950 0.024 0.000 2.613 442 F HA 0.813 5.338 4.527 -0.003 0.000 0.314 442 F C -0.685 175.052 175.800 -0.104 0.000 1.075 442 F CA -1.313 56.698 58.000 0.019 0.000 0.945 442 F CB 0.707 39.844 39.000 0.229 0.000 1.310 442 F HN 0.250 nan 8.300 nan 0.000 0.467 443 A N 1.507 124.292 122.820 -0.058 0.000 2.310 443 A HA 0.790 5.110 4.320 -0.001 0.000 0.299 443 A C -0.595 176.909 177.584 -0.133 0.000 1.147 443 A CA -0.251 51.688 52.037 -0.164 0.000 0.818 443 A CB 0.982 19.873 19.000 -0.181 0.000 1.096 443 A HN 1.725 nan 8.150 nan 0.000 0.495 444 V N 0.355 120.209 119.914 -0.100 0.000 2.823 444 V HA 0.885 5.005 4.120 -0.001 0.000 0.312 444 V C -0.517 175.568 176.094 -0.015 0.000 1.072 444 V CA -1.165 61.128 62.300 -0.012 0.000 0.937 444 V CB 1.603 33.438 31.823 0.020 0.000 1.013 444 V HN 0.968 nan 8.190 nan 0.000 0.430 445 R N 1.930 122.443 120.500 0.022 0.000 2.674 445 R HA 0.651 4.991 4.340 -0.001 0.000 0.266 445 R C -0.697 175.624 176.300 0.034 0.000 1.016 445 R CA -0.654 55.455 56.100 0.015 0.000 1.062 445 R CB 0.492 30.803 30.300 0.018 0.000 1.142 445 R HN 0.772 nan 8.270 nan 0.000 0.517 446 D N -0.480 119.922 120.400 0.004 0.000 2.387 446 D HA 0.610 5.250 4.640 -0.001 0.000 0.251 446 D C 0.494 176.771 176.300 -0.039 0.000 1.141 446 D CA 0.484 54.469 54.000 -0.025 0.000 0.987 446 D CB 1.424 42.194 40.800 -0.050 0.000 1.116 446 D HN 0.642 nan 8.370 nan 0.000 0.491 447 G N -0.743 107.982 108.800 -0.125 0.000 2.355 447 G HA2 0.006 3.965 3.960 -0.001 0.000 0.619 447 G HA3 0.006 3.965 3.960 -0.001 0.000 0.619 447 G C -1.185 173.597 174.900 -0.197 0.000 1.337 447 G CA -1.094 43.916 45.100 -0.150 0.000 0.993 447 G HN 0.243 nan 8.290 nan 0.000 0.599 448 F N -0.275 119.725 119.950 0.083 0.000 2.418 448 F HA 0.473 4.999 4.527 -0.000 0.000 0.341 448 F C 1.337 177.105 175.800 -0.054 0.000 1.120 448 F CA -0.525 57.452 58.000 -0.040 0.000 1.232 448 F CB 1.459 40.368 39.000 -0.152 0.000 1.175 448 F HN 0.260 nan 8.300 nan 0.000 0.569 449 V N 3.700 123.648 119.914 0.057 0.000 2.488 449 V HA 0.067 4.187 4.120 -0.001 0.000 0.277 449 V C -0.508 175.446 176.094 -0.234 0.000 1.046 449 V CA -0.440 61.855 62.300 -0.009 0.000 0.986 449 V CB -0.217 31.593 31.823 -0.020 0.000 0.989 449 V HN 0.485 nan 8.190 nan 0.000 0.475 450 Y N 2.629 122.909 120.300 -0.034 0.000 2.528 450 Y HA 0.527 5.077 4.550 -0.001 0.000 0.335 450 Y C 0.088 175.906 175.900 -0.136 0.000 1.093 450 Y CA -1.034 57.023 58.100 -0.071 0.000 1.134 450 Y CB 1.142 39.622 38.460 0.034 0.000 1.253 450 Y HN 0.510 nan 8.280 nan 0.000 0.478 451 Y N 0.637 121.059 120.300 0.203 0.000 2.610 451 Y HA 0.269 4.818 4.550 -0.001 0.000 0.332 451 Y C 1.388 177.349 175.900 0.101 0.000 1.201 451 Y CA 1.630 59.793 58.100 0.105 0.000 1.465 451 Y CB 0.320 38.817 38.460 0.061 0.000 1.283 451 Y HN 0.884 nan 8.280 nan 0.000 0.563 452 G N 1.178 110.101 108.800 0.206 0.000 2.217 452 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.246 452 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.246 452 G C 0.137 175.101 174.900 0.106 0.000 0.990 452 G CA 0.029 45.207 45.100 0.129 0.000 0.627 452 G HN 0.569 nan 8.290 nan 0.000 0.522 453 S N 0.057 115.828 115.700 0.118 0.000 2.576 453 S HA 0.508 4.978 4.470 -0.001 0.000 0.276 453 S C 0.644 175.309 174.600 0.108 0.000 1.339 453 S CA -0.199 58.072 58.200 0.119 0.000 1.039 453 S CB 2.050 65.334 63.200 0.140 0.000 0.902 453 S HN 0.749 nan 8.310 nan 0.000 0.516 454 V N 3.450 123.437 119.914 0.121 0.000 2.488 454 V HA 0.349 4.468 4.120 -0.001 0.000 0.277 454 V C 0.170 176.351 176.094 0.145 0.000 1.046 454 V CA -0.260 62.103 62.300 0.106 0.000 0.986 454 V CB 0.930 32.823 31.823 0.116 0.000 0.989 454 V HN 0.613 nan 8.190 nan 0.000 0.475 455 V N 5.229 125.197 119.914 0.090 0.000 2.823 455 V HA 0.567 4.686 4.120 -0.001 0.000 0.312 455 V C -0.308 175.794 176.094 0.013 0.000 1.072 455 V CA -0.914 61.454 62.300 0.113 0.000 0.937 455 V CB 2.494 34.405 31.823 0.148 0.000 1.013 455 V HN 0.773 nan 8.190 nan 0.000 0.430 456 K N 4.278 124.715 120.400 0.061 0.000 2.323 456 K HA 0.589 4.908 4.320 -0.001 0.000 0.259 456 K C -1.433 175.198 176.600 0.051 0.000 0.947 456 K CA -0.490 55.775 56.287 -0.037 0.000 0.819 456 K CB 1.956 34.382 32.500 -0.123 0.000 1.109 456 K HN 0.476 nan 8.250 nan 0.000 0.429 457 L N 3.485 124.664 121.223 -0.073 0.000 2.272 457 L HA 0.431 4.771 4.340 -0.001 0.000 0.289 457 L C -0.557 176.400 176.870 0.146 0.000 1.032 457 L CA -0.950 53.864 54.840 -0.044 0.000 0.810 457 L CB 1.546 43.395 42.059 -0.350 0.000 1.205 457 L HN 0.153 nan 8.230 nan 0.000 0.422 458 V N 1.723 121.830 119.914 0.320 0.000 2.531 458 V HA 0.208 4.328 4.120 -0.001 0.000 0.301 458 V C -0.438 175.919 176.094 0.437 0.000 1.034 458 V CA -0.845 61.696 62.300 0.401 0.000 0.865 458 V CB 1.983 34.058 31.823 0.420 0.000 0.995 458 V HN 0.611 nan 8.190 nan 0.000 0.424 459 D N 2.906 123.556 120.400 0.417 0.000 2.458 459 D HA 0.144 4.784 4.640 -0.001 0.000 0.243 459 D C 1.289 177.617 176.300 0.048 0.000 1.146 459 D CA 0.635 54.750 54.000 0.192 0.000 0.877 459 D CB 1.485 42.297 40.800 0.020 0.000 1.176 459 D HN 0.506 nan 8.370 nan 0.000 0.461 460 S N 2.011 117.672 115.700 -0.064 0.000 2.365 460 S HA -0.181 4.288 4.470 -0.001 0.000 0.221 460 S C 2.035 176.597 174.600 -0.062 0.000 1.037 460 S CA 1.435 59.604 58.200 -0.052 0.000 1.060 460 S CB -0.321 62.827 63.200 -0.087 0.000 0.974 460 S HN 0.515 nan 8.310 nan 0.000 0.427 461 V N 2.143 121.980 119.914 -0.128 0.000 2.237 461 V HA -0.171 3.948 4.120 -0.001 0.000 0.245 461 V C 2.770 178.809 176.094 -0.091 0.000 1.046 461 V CA 2.153 64.376 62.300 -0.129 0.000 1.007 461 V CB -1.827 29.878 31.823 -0.197 0.000 0.638 461 V HN 0.769 nan 8.190 nan 0.000 0.445 462 T N -2.710 111.785 114.554 -0.098 0.000 3.035 462 T HA 0.319 4.669 4.350 -0.001 0.000 0.259 462 T C 1.661 176.347 174.700 -0.023 0.000 1.078 462 T CA 1.059 63.114 62.100 -0.074 0.000 1.132 462 T CB 0.446 69.247 68.868 -0.111 0.000 0.900 462 T HN 1.250 nan 8.240 nan 0.000 0.480 463 G N 1.515 110.321 108.800 0.010 0.000 2.159 463 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.256 463 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.256 463 G C 0.003 174.967 174.900 0.107 0.000 0.977 463 G CA -0.032 45.106 45.100 0.064 0.000 0.652 463 G HN 0.557 nan 8.290 nan 0.000 0.531 464 I N 1.418 122.041 120.570 0.089 0.000 2.496 464 I HA 0.588 4.758 4.170 -0.001 0.000 0.285 464 I C 0.818 177.139 176.117 0.340 0.000 1.080 464 I CA -0.135 61.256 61.300 0.152 0.000 1.404 464 I CB 0.833 38.851 38.000 0.030 0.000 1.403 464 I HN 0.408 nan 8.210 nan 0.000 0.539 465 A N 7.214 130.246 122.820 0.354 0.000 2.355 465 A HA 0.724 5.043 4.320 -0.001 0.000 0.324 465 A C -0.292 177.336 177.584 0.073 0.000 1.117 465 A CA -0.655 51.565 52.037 0.304 0.000 0.785 465 A CB 1.160 20.286 19.000 0.209 0.000 1.254 465 A HN 0.671 nan 8.150 nan 0.000 0.453 466 L N 2.348 123.391 121.223 -0.300 0.000 2.472 466 L HA 0.295 4.635 4.340 -0.001 0.000 0.260 466 L C -1.563 175.098 176.870 -0.348 0.000 1.209 466 L CA -1.534 52.954 54.840 -0.586 0.000 0.817 466 L CB 0.487 42.032 42.059 -0.856 0.000 1.106 466 L HN 0.535 nan 8.230 nan 0.000 0.479 467 P HA 0.037 nan 4.420 nan 0.000 0.272 467 P C -1.138 175.962 177.300 -0.334 0.000 1.240 467 P CA -0.495 62.437 63.100 -0.281 0.000 0.791 467 P CB 0.277 31.843 31.700 -0.224 0.000 0.978 468 R N 2.083 122.340 120.500 -0.405 0.000 2.585 468 R HA 0.221 4.561 4.340 -0.001 0.000 0.275 468 R C -0.922 175.197 176.300 -0.303 0.000 1.018 468 R CA 0.281 56.099 56.100 -0.470 0.000 1.072 468 R CB -0.548 29.246 30.300 -0.844 0.000 0.953 468 R HN 0.447 nan 8.270 nan 0.000 0.419 469 L N 2.053 123.159 121.223 -0.195 0.000 2.350 469 L HA 0.552 4.892 4.340 -0.001 0.000 0.260 469 L C 0.008 176.895 176.870 0.028 0.000 1.015 469 L CA -1.102 53.703 54.840 -0.059 0.000 0.821 469 L CB 2.486 44.558 42.059 0.022 0.000 1.370 469 L HN 0.627 nan 8.230 nan 0.000 0.416 470 R N 1.620 122.148 120.500 0.047 0.000 2.338 470 R HA 0.540 4.880 4.340 -0.001 0.000 0.317 470 R C -0.973 175.366 176.300 0.066 0.000 0.968 470 R CA -0.600 55.534 56.100 0.058 0.000 0.849 470 R CB 1.480 31.794 30.300 0.023 0.000 1.128 470 R HN 0.598 nan 8.270 nan 0.000 0.448 471 I N 4.578 125.173 120.570 0.041 0.000 2.395 471 I HA 0.280 4.449 4.170 -0.001 0.000 0.289 471 I C -0.531 175.631 176.117 0.076 0.000 1.023 471 I CA -0.342 60.890 61.300 -0.114 0.000 1.350 471 I CB 0.240 38.154 38.000 -0.143 0.000 1.409 471 I HN 0.547 nan 8.210 nan 0.000 0.507 472 R N 5.419 125.951 120.500 0.054 0.000 2.744 472 R HA 0.399 4.739 4.340 -0.001 0.000 0.279 472 R C -0.969 175.320 176.300 -0.017 0.000 0.977 472 R CA -1.246 54.927 56.100 0.122 0.000 0.906 472 R CB 1.626 31.973 30.300 0.079 0.000 1.197 472 R HN 0.420 nan 8.270 nan 0.000 0.463 473 K N 1.139 121.281 120.400 -0.429 0.000 2.237 473 K HA 0.255 4.575 4.320 -0.001 0.000 0.270 473 K C -0.383 176.017 176.600 -0.335 0.000 1.015 473 K CA -0.363 55.498 56.287 -0.711 0.000 0.949 473 K CB 0.833 32.670 32.500 -1.105 0.000 0.976 473 K HN 0.474 nan 8.250 nan 0.000 0.472 474 V N 0.624 120.384 119.914 -0.258 0.000 2.715 474 V HA 0.623 4.743 4.120 -0.001 0.000 0.310 474 V C -1.277 174.710 176.094 -0.178 0.000 1.054 474 V CA -0.668 61.521 62.300 -0.185 0.000 0.928 474 V CB 1.976 33.719 31.823 -0.133 0.000 1.007 474 V HN 0.824 nan 8.190 nan 0.000 0.437 475 D N 3.824 124.138 120.400 -0.143 0.000 2.375 475 D HA 0.318 4.957 4.640 -0.001 0.000 0.259 475 D C -0.539 175.708 176.300 -0.089 0.000 1.235 475 D CA -0.327 53.602 54.000 -0.118 0.000 0.924 475 D CB 0.486 41.216 40.800 -0.116 0.000 1.143 475 D HN 0.840 nan 8.370 nan 0.000 0.529 476 K N 3.325 123.678 120.400 -0.079 0.000 5.705 476 K HA -0.263 4.056 4.320 -0.001 0.000 0.638 476 K C 0.363 176.920 176.600 -0.071 0.000 1.874 476 K CA 0.215 56.462 56.287 -0.067 0.000 1.442 476 K CB -0.482 31.986 32.500 -0.054 0.000 1.832 476 K HN 0.403 nan 8.250 nan 0.000 0.290 477 Q N -1.674 118.079 119.800 -0.079 0.000 2.169 477 Q HA -0.288 4.052 4.340 -0.001 0.000 0.193 477 Q C -0.613 175.344 176.000 -0.071 0.000 0.674 477 Q CA 2.369 58.128 55.803 -0.074 0.000 1.468 477 Q CB -0.845 27.860 28.738 -0.056 0.000 1.784 477 Q HN 0.753 nan 8.270 nan 0.000 0.697 478 Q N -0.322 119.430 119.800 -0.079 0.000 2.340 478 Q HA 0.593 4.932 4.340 -0.001 0.000 0.268 478 Q C -0.921 175.012 176.000 -0.111 0.000 1.031 478 Q CA -0.706 55.052 55.803 -0.075 0.000 0.804 478 Q CB 2.395 31.101 28.738 -0.053 0.000 1.286 478 Q HN -0.008 nan 8.270 nan 0.000 0.448 479 V N 4.375 124.214 119.914 -0.124 0.000 2.461 479 V HA 0.277 4.397 4.120 -0.001 0.000 0.275 479 V C 0.325 176.334 176.094 -0.142 0.000 1.047 479 V CA -0.428 61.779 62.300 -0.154 0.000 0.955 479 V CB 0.458 32.169 31.823 -0.186 0.000 0.988 479 V HN 0.652 nan 8.190 nan 0.000 0.471 480 I N 3.480 123.961 120.570 -0.149 0.000 2.499 480 I HA 0.524 4.693 4.170 -0.001 0.000 0.296 480 I C 0.070 176.113 176.117 -0.123 0.000 0.992 480 I CA -0.169 61.050 61.300 -0.136 0.000 1.297 480 I CB 1.210 39.119 38.000 -0.153 0.000 1.410 480 I HN 0.519 nan 8.210 nan 0.000 0.507 481 L N 2.919 124.084 121.223 -0.096 0.000 3.174 481 L HA 0.282 4.622 4.340 -0.001 0.000 0.283 481 L C -0.004 176.804 176.870 -0.103 0.000 1.187 481 L CA -0.312 54.481 54.840 -0.079 0.000 1.018 481 L CB 0.068 42.073 42.059 -0.090 0.000 1.433 481 L HN 0.622 nan 8.230 nan 0.000 0.593 482 D N 2.237 122.539 120.400 -0.163 0.000 2.772 482 D HA -0.096 4.543 4.640 -0.001 0.000 0.227 482 D C 1.277 177.484 176.300 -0.156 0.000 1.114 482 D CA 0.811 54.654 54.000 -0.262 0.000 0.832 482 D CB 1.500 42.183 40.800 -0.195 0.000 1.154 482 D HN 0.264 nan 8.370 nan 0.000 0.514 483 A N 3.613 126.335 122.820 -0.164 0.000 1.940 483 A HA -0.311 4.008 4.320 -0.001 0.000 0.221 483 A C 2.267 179.822 177.584 -0.048 0.000 1.190 483 A CA 2.489 54.477 52.037 -0.081 0.000 0.647 483 A CB -0.671 18.283 19.000 -0.077 0.000 0.821 483 A HN 0.680 nan 8.150 nan 0.000 0.457 484 S N -1.348 114.315 115.700 -0.061 0.000 2.440 484 S HA -0.245 4.224 4.470 -0.001 0.000 0.240 484 S C 1.780 176.386 174.600 0.011 0.000 1.014 484 S CA 1.404 59.587 58.200 -0.028 0.000 0.980 484 S CB -1.558 61.620 63.200 -0.036 0.000 0.775 484 S HN 0.586 nan 8.310 nan 0.000 0.499 485 C N 1.670 120.977 119.300 0.011 0.000 2.409 485 C HA 0.011 4.471 4.460 -0.001 0.000 0.284 485 C C 3.060 178.156 174.990 0.178 0.000 1.354 485 C CA 1.058 60.122 59.018 0.076 0.000 1.787 485 C CB -1.889 25.871 27.740 0.033 0.000 1.900 485 C HN 0.701 nan 8.230 nan 0.000 0.520 486 S N 0.399 116.164 115.700 0.108 0.000 2.442 486 S HA -0.151 4.318 4.470 -0.001 0.000 0.236 486 S C 1.492 176.118 174.600 0.043 0.000 1.007 486 S CA 1.165 59.419 58.200 0.089 0.000 0.965 486 S CB -0.237 62.968 63.200 0.008 0.000 0.773 486 S HN 0.660 nan 8.310 nan 0.000 0.504 487 E N 1.079 121.319 120.200 0.067 0.000 2.482 487 E HA 0.093 4.443 4.350 -0.001 0.000 0.196 487 E C 0.623 177.406 176.600 0.305 0.000 1.047 487 E CA 0.200 56.647 56.400 0.078 0.000 0.869 487 E CB 0.143 29.872 29.700 0.048 0.000 0.836 487 E HN 0.486 nan 8.360 nan 0.000 0.520 488 E N 1.275 121.704 120.200 0.381 0.000 2.115 488 E HA 0.162 4.511 4.350 -0.001 0.000 0.282 488 E C -2.486 174.367 176.600 0.423 0.000 0.987 488 E CA -2.834 53.806 56.400 0.401 0.000 0.797 488 E CB 0.904 30.804 29.700 0.332 0.000 1.086 488 E HN -0.125 nan 8.360 nan 0.000 0.397 489 P HA -0.000 nan 4.420 nan 0.000 0.276 489 P C -0.713 176.486 177.300 -0.168 0.000 1.230 489 P CA -0.303 62.578 63.100 -0.365 0.000 0.776 489 P CB 0.797 32.272 31.700 -0.375 0.000 0.888 490 V N 2.841 122.503 119.914 -0.420 0.000 2.740 490 V HA 0.262 4.382 4.120 -0.001 0.000 0.303 490 V C 0.830 176.749 176.094 -0.292 0.000 1.054 490 V CA 0.838 62.914 62.300 -0.374 0.000 1.106 490 V CB 0.708 32.245 31.823 -0.478 0.000 0.957 490 V HN 0.593 nan 8.190 nan 0.000 0.486 491 S N 1.866 117.278 115.700 -0.481 0.000 2.595 491 S HA 0.411 4.880 4.470 -0.001 0.000 0.281 491 S C -0.875 173.469 174.600 -0.427 0.000 1.117 491 S CA -0.877 56.981 58.200 -0.570 0.000 0.873 491 S CB 1.703 64.439 63.200 -0.773 0.000 1.108 491 S HN 0.720 nan 8.310 nan 0.000 0.477 492 Q N 2.084 121.760 119.800 -0.207 0.000 2.283 492 Q HA 0.141 4.481 4.340 -0.001 0.000 0.301 492 Q C 0.615 176.612 176.000 -0.005 0.000 1.063 492 Q CA 0.652 56.422 55.803 -0.055 0.000 0.952 492 Q CB -0.251 28.491 28.738 0.006 0.000 1.166 492 Q HN 0.806 nan 8.270 nan 0.000 0.381 493 L N 0.631 121.901 121.223 0.079 0.000 4.496 493 L HA -0.277 4.062 4.340 -0.001 0.000 0.419 493 L C 0.231 177.213 176.870 0.186 0.000 1.139 493 L CA 0.320 55.243 54.840 0.138 0.000 0.975 493 L CB -1.546 40.616 42.059 0.171 0.000 2.099 493 L HN 0.735 nan 8.230 nan 0.000 0.818 494 H N 1.575 120.687 119.070 0.070 0.000 2.886 494 H HA 0.126 4.682 4.556 -0.001 0.000 0.329 494 H C 0.557 175.912 175.328 0.045 0.000 1.044 494 H CA -0.579 55.517 56.048 0.081 0.000 1.456 494 H CB 0.640 30.506 29.762 0.173 0.000 1.464 494 H HN -0.015 nan 8.280 nan 0.000 0.573 495 K N 3.649 124.099 120.400 0.082 0.000 2.412 495 K HA 0.112 4.432 4.320 -0.001 0.000 0.281 495 K C -0.108 176.501 176.600 0.015 0.000 1.027 495 K CA 0.003 56.298 56.287 0.013 0.000 0.989 495 K CB 0.366 32.839 32.500 -0.045 0.000 0.935 495 K HN 0.616 nan 8.250 nan 0.000 0.475 496 C N -0.716 118.620 119.300 0.060 0.000 3.332 496 C HA 0.916 5.376 4.460 -0.001 0.000 0.329 496 C C -0.817 174.180 174.990 0.012 0.000 1.434 496 C CA -1.049 57.985 59.018 0.026 0.000 1.314 496 C CB 1.324 29.116 27.740 0.085 0.000 1.664 496 C HN 0.817 nan 8.230 nan 0.000 0.457 497 A N 0.075 122.804 122.820 -0.151 0.000 2.566 497 A HA 0.929 5.249 4.320 -0.001 0.000 0.292 497 A C -1.704 175.710 177.584 -0.282 0.000 1.112 497 A CA -0.448 51.597 52.037 0.013 0.000 0.707 497 A CB 1.059 20.109 19.000 0.084 0.000 1.302 497 A HN 0.972 nan 8.150 nan 0.000 0.409 498 F N 1.119 121.282 119.950 0.355 0.000 2.513 498 F HA 0.386 4.914 4.527 0.001 0.000 0.358 498 F C 0.482 176.346 175.800 0.108 0.000 1.118 498 F CA -0.307 57.792 58.000 0.164 0.000 1.037 498 F CB 1.910 40.897 39.000 -0.022 0.000 1.276 498 F HN 0.664 nan 8.300 nan 0.000 0.446 499 Q N 2.515 122.336 119.800 0.035 0.000 2.243 499 Q HA 0.536 4.875 4.340 -0.001 0.000 0.252 499 Q C -0.173 175.703 176.000 -0.206 0.000 0.909 499 Q CA -1.060 54.502 55.803 -0.403 0.000 0.922 499 Q CB 1.546 29.891 28.738 -0.655 0.000 1.215 499 Q HN 0.374 nan 8.270 nan 0.000 0.427 500 M N 2.512 121.973 119.600 -0.232 0.000 2.252 500 M HA -0.019 4.461 4.480 -0.001 0.000 0.329 500 M C 0.885 177.096 176.300 -0.148 0.000 1.101 500 M CA 0.442 55.646 55.300 -0.161 0.000 1.117 500 M CB -0.052 32.462 32.600 -0.143 0.000 1.563 500 M HN 0.870 nan 8.290 nan 0.000 0.445 501 I N 1.327 121.818 120.570 -0.132 0.000 2.406 501 I HA -0.231 3.938 4.170 -0.001 0.000 0.249 501 I C 2.003 178.069 176.117 -0.086 0.000 1.122 501 I CA 1.034 62.269 61.300 -0.109 0.000 1.431 501 I CB -0.165 37.755 38.000 -0.133 0.000 1.087 501 I HN 0.694 nan 8.210 nan 0.000 0.424 502 D N -0.120 120.227 120.400 -0.088 0.000 2.178 502 D HA -0.177 4.462 4.640 -0.001 0.000 0.202 502 D C 0.659 176.921 176.300 -0.063 0.000 0.974 502 D CA 0.843 54.803 54.000 -0.067 0.000 0.841 502 D CB -0.419 40.342 40.800 -0.065 0.000 0.953 502 D HN 0.347 nan 8.370 nan 0.000 0.478 503 N N -0.063 118.586 118.700 -0.084 0.000 2.577 503 N HA 0.026 4.765 4.740 -0.001 0.000 0.275 503 N C 0.355 175.792 175.510 -0.123 0.000 1.091 503 N CA -0.352 52.646 53.050 -0.087 0.000 0.843 503 N CB 1.345 39.782 38.487 -0.084 0.000 1.295 503 N HN -0.243 nan 8.380 nan 0.000 0.530 504 E N 1.868 122.020 120.200 -0.080 0.000 2.209 504 E HA -0.133 4.216 4.350 -0.001 0.000 0.196 504 E C 1.018 177.570 176.600 -0.080 0.000 0.993 504 E CA 0.948 57.318 56.400 -0.051 0.000 0.819 504 E CB 0.177 29.916 29.700 0.065 0.000 0.745 504 E HN 0.593 nan 8.360 nan 0.000 0.477 505 L N -0.233 120.921 121.223 -0.115 0.000 2.592 505 L HA 0.054 4.393 4.340 -0.001 0.000 0.227 505 L C 0.181 176.999 176.870 -0.086 0.000 1.127 505 L CA 0.192 54.966 54.840 -0.109 0.000 0.884 505 L CB 0.535 42.495 42.059 -0.166 0.000 1.065 505 L HN -0.229 nan 8.230 nan 0.000 0.457 506 V N -0.491 119.290 119.914 -0.221 0.000 2.370 506 V HA 0.305 4.425 4.120 -0.001 0.000 0.279 506 V C -0.715 175.213 176.094 -0.277 0.000 1.029 506 V CA -0.737 61.473 62.300 -0.149 0.000 0.870 506 V CB 0.943 32.705 31.823 -0.101 0.000 0.984 506 V HN 0.003 nan 8.190 nan 0.000 0.451 507 Y N 2.966 123.311 120.300 0.076 0.000 2.485 507 Y HA 0.463 5.012 4.550 -0.000 0.000 0.345 507 Y C 0.119 176.149 175.900 0.216 0.000 0.998 507 Y CA -1.090 57.112 58.100 0.170 0.000 1.059 507 Y CB 1.642 40.241 38.460 0.230 0.000 1.234 507 Y HN 0.370 nan 8.280 nan 0.000 0.461 508 L N 3.491 124.942 121.223 0.380 0.000 2.499 508 L HA 0.139 4.479 4.340 -0.001 0.000 0.273 508 L C -0.361 176.839 176.870 0.549 0.000 1.195 508 L CA 0.772 55.805 54.840 0.321 0.000 0.882 508 L CB -0.064 42.084 42.059 0.148 0.000 1.133 508 L HN 0.906 nan 8.230 nan 0.000 0.483 509 C N 6.007 125.578 119.300 0.451 0.000 3.170 509 C HA 0.524 4.984 4.460 -0.001 0.000 0.319 509 C C -0.550 174.625 174.990 0.309 0.000 1.260 509 C CA -1.013 58.230 59.018 0.375 0.000 1.374 509 C CB 1.686 29.579 27.740 0.256 0.000 1.739 509 C HN 0.865 nan 8.230 nan 0.000 0.479 510 L N 3.575 124.891 121.223 0.156 0.000 2.329 510 L HA 0.846 5.186 4.340 -0.001 0.000 0.279 510 L C -0.568 176.341 176.870 0.064 0.000 1.014 510 L CA 0.259 55.176 54.840 0.128 0.000 0.814 510 L CB 1.805 43.875 42.059 0.018 0.000 1.257 510 L HN 0.742 nan 8.230 nan 0.000 0.424 511 S N 3.434 119.202 115.700 0.112 0.000 2.756 511 S HA 0.454 4.923 4.470 -0.001 0.000 0.303 511 S C 0.145 174.872 174.600 0.212 0.000 1.135 511 S CA -0.287 57.986 58.200 0.123 0.000 1.066 511 S CB 0.160 63.410 63.200 0.084 0.000 1.008 511 S HN 1.133 nan 8.310 nan 0.000 0.482 512 H N 2.744 121.827 119.070 0.022 0.000 1.452 512 H HA -0.234 4.321 4.556 -0.001 0.000 0.090 512 H C 0.387 175.750 175.328 0.058 0.000 1.026 512 H CA 2.069 58.137 56.048 0.033 0.000 1.901 512 H CB -0.933 28.855 29.762 0.043 0.000 2.257 512 H HN 0.849 nan 8.280 nan 0.000 0.961 513 D N 2.472 123.024 120.400 0.253 0.000 2.339 513 D HA 0.017 4.657 4.640 -0.001 0.000 0.217 513 D C 0.015 176.462 176.300 0.245 0.000 1.050 513 D CA 0.337 54.462 54.000 0.209 0.000 0.856 513 D CB 0.215 41.164 40.800 0.249 0.000 0.922 513 D HN 0.216 nan 8.370 nan 0.000 0.518 514 K N 1.066 121.596 120.400 0.217 0.000 2.130 514 K HA 0.352 4.672 4.320 -0.001 0.000 0.268 514 K C 0.219 176.945 176.600 0.210 0.000 0.983 514 K CA -0.919 55.493 56.287 0.208 0.000 0.893 514 K CB 1.939 34.528 32.500 0.148 0.000 1.066 514 K HN -0.069 nan 8.250 nan 0.000 0.450 515 I N 4.241 124.944 120.570 0.222 0.000 2.331 515 I HA 0.347 4.516 4.170 -0.001 0.000 0.292 515 I C 0.543 176.748 176.117 0.146 0.000 0.998 515 I CA -0.689 60.736 61.300 0.208 0.000 1.267 515 I CB 0.187 38.311 38.000 0.207 0.000 1.386 515 I HN 0.667 nan 8.210 nan 0.000 0.476 516 I N 3.377 124.036 120.570 0.149 0.000 3.264 516 I HA 0.533 4.703 4.170 -0.001 0.000 0.315 516 I C -0.715 175.483 176.117 0.134 0.000 1.154 516 I CA -1.100 60.272 61.300 0.120 0.000 0.962 516 I CB 1.892 39.962 38.000 0.118 0.000 1.265 516 I HN 0.359 nan 8.210 nan 0.000 0.463 517 Q N 1.600 121.466 119.800 0.111 0.000 2.278 517 Q HA 0.357 4.696 4.340 -0.001 0.000 0.257 517 Q C -1.310 174.796 176.000 0.177 0.000 0.928 517 Q CA -0.499 55.376 55.803 0.120 0.000 0.932 517 Q CB 1.310 30.079 28.738 0.051 0.000 1.221 517 Q HN 0.612 nan 8.270 nan 0.000 0.434 518 H N 1.602 120.745 119.070 0.121 0.000 2.466 518 H HA 0.204 4.759 4.556 -0.001 0.000 0.338 518 H C -1.217 174.195 175.328 0.141 0.000 1.091 518 H CA -0.623 55.498 56.048 0.121 0.000 1.207 518 H CB 1.367 31.211 29.762 0.137 0.000 1.466 518 H HN 0.508 nan 8.280 nan 0.000 0.493 519 Q N 4.456 124.013 119.800 -0.406 0.000 2.303 519 Q HA 0.583 4.922 4.340 -0.001 0.000 0.257 519 Q C -0.917 174.716 176.000 -0.613 0.000 0.941 519 Q CA -0.871 54.714 55.803 -0.363 0.000 0.931 519 Q CB 0.867 29.508 28.738 -0.163 0.000 1.215 519 Q HN 0.834 nan 8.270 nan 0.000 0.437 520 A N 3.062 125.677 122.820 -0.341 0.000 2.272 520 A HA 0.609 4.929 4.320 -0.001 0.000 0.275 520 A C -0.247 177.246 177.584 -0.152 0.000 1.096 520 A CA -0.236 51.680 52.037 -0.201 0.000 0.822 520 A CB 0.719 19.715 19.000 -0.008 0.000 1.088 520 A HN 0.815 nan 8.150 nan 0.000 0.495 521 T N -0.902 113.598 114.554 -0.090 0.000 2.797 521 T HA 0.680 5.029 4.350 -0.001 0.000 0.279 521 T C -0.048 174.604 174.700 -0.079 0.000 0.991 521 T CA 0.011 62.060 62.100 -0.085 0.000 0.979 521 T CB 1.348 70.195 68.868 -0.035 0.000 0.943 521 T HN 1.335 nan 8.240 nan 0.000 0.444 522 A N 3.056 125.814 122.820 -0.102 0.000 2.425 522 A HA 0.580 4.900 4.320 -0.001 0.000 0.249 522 A C 0.909 178.516 177.584 0.037 0.000 1.084 522 A CA -0.659 51.368 52.037 -0.016 0.000 0.781 522 A CB -0.182 18.803 19.000 -0.025 0.000 1.019 522 A HN 0.885 nan 8.150 nan 0.000 0.490 523 I N 0.368 120.989 120.570 0.085 0.000 4.124 523 I HA 0.148 4.318 4.170 -0.001 0.000 0.311 523 I C 0.587 176.718 176.117 0.023 0.000 1.259 523 I CA 0.832 62.156 61.300 0.040 0.000 1.315 523 I CB -0.690 37.333 38.000 0.038 0.000 1.223 523 I HN 0.757 nan 8.210 nan 0.000 0.441 524 N N 0.196 118.922 118.700 0.045 0.000 2.591 524 N HA 0.124 4.864 4.740 -0.001 0.000 0.263 524 N C 0.376 175.876 175.510 -0.016 0.000 1.308 524 N CA -0.574 52.463 53.050 -0.023 0.000 0.837 524 N CB 2.215 40.674 38.487 -0.047 0.000 1.548 524 N HN -0.147 nan 8.380 nan 0.000 0.493 525 E N 0.311 120.430 120.200 -0.135 0.000 2.187 525 E HA -0.226 4.124 4.350 -0.001 0.000 0.199 525 E C 0.132 176.710 176.600 -0.037 0.000 1.004 525 E CA 1.717 58.032 56.400 -0.141 0.000 0.813 525 E CB -0.186 29.328 29.700 -0.309 0.000 0.736 525 E HN 0.599 nan 8.360 nan 0.000 0.468 526 H N -1.202 117.859 119.070 -0.015 0.000 2.581 526 H HA 0.367 4.922 4.556 -0.001 0.000 0.275 526 H C -0.017 175.245 175.328 -0.111 0.000 1.126 526 H CA -0.475 55.535 56.048 -0.065 0.000 1.097 526 H CB 0.695 30.428 29.762 -0.048 0.000 1.626 526 H HN -0.217 nan 8.280 nan 0.000 0.565 527 R N 1.149 121.639 120.500 -0.017 0.000 2.515 527 R HA 0.279 4.619 4.340 -0.001 0.000 0.278 527 R C -1.948 174.420 176.300 0.113 0.000 1.107 527 R CA -0.710 55.376 56.100 -0.024 0.000 0.945 527 R CB 0.513 30.820 30.300 0.012 0.000 1.219 527 R HN 0.195 nan 8.270 nan 0.000 0.434 528 H N 1.550 120.620 119.070 0.001 0.000 2.524 528 H HA 0.414 4.969 4.556 -0.001 0.000 0.353 528 H C -0.506 174.788 175.328 -0.056 0.000 1.136 528 H CA -0.648 55.394 56.048 -0.010 0.000 1.193 528 H CB 1.788 31.567 29.762 0.028 0.000 1.558 528 H HN 0.247 nan 8.280 nan 0.000 0.515 529 Q N 2.600 122.451 119.800 0.086 0.000 2.294 529 Q HA 0.313 4.653 4.340 -0.001 0.000 0.257 529 Q C 0.032 176.051 176.000 0.032 0.000 0.955 529 Q CA -0.402 55.418 55.803 0.028 0.000 0.936 529 Q CB 0.839 29.592 28.738 0.024 0.000 1.188 529 Q HN 0.638 nan 8.270 nan 0.000 0.420 530 I N -0.367 120.205 120.570 0.002 0.000 2.797 530 I HA 0.505 4.674 4.170 -0.001 0.000 0.307 530 I C 0.206 176.336 176.117 0.022 0.000 1.033 530 I CA -1.284 60.058 61.300 0.070 0.000 1.071 530 I CB 1.301 39.253 38.000 -0.080 0.000 1.255 530 I HN 0.168 nan 8.210 nan 0.000 0.445 531 N N 2.106 120.767 118.700 -0.064 0.000 2.415 531 N HA 0.031 4.771 4.740 -0.001 0.000 0.248 531 N C 0.296 175.687 175.510 -0.199 0.000 1.271 531 N CA 0.061 52.971 53.050 -0.234 0.000 0.913 531 N CB 0.521 38.688 38.487 -0.534 0.000 1.129 531 N HN 0.685 nan 8.380 nan 0.000 0.444 532 D N -0.045 120.252 120.400 -0.172 0.000 2.182 532 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 532 D C 1.522 177.674 176.300 -0.247 0.000 0.986 532 D CA 1.298 55.192 54.000 -0.176 0.000 0.847 532 D CB -0.119 40.596 40.800 -0.143 0.000 0.942 532 D HN 0.711 nan 8.370 nan 0.000 0.467 533 G N -0.075 108.570 108.800 -0.258 0.000 2.598 533 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.215 533 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.215 533 G C 1.299 175.987 174.900 -0.354 0.000 1.131 533 G CA 0.581 45.498 45.100 -0.304 0.000 0.785 533 G HN 0.349 nan 8.290 nan 0.000 0.539 534 A N -0.398 122.278 122.820 -0.240 0.000 2.308 534 A HA 0.733 5.053 4.320 -0.001 0.000 0.217 534 A C 1.283 178.803 177.584 -0.106 0.000 1.216 534 A CA 0.676 52.688 52.037 -0.041 0.000 0.864 534 A CB 0.183 19.247 19.000 0.107 0.000 0.902 534 A HN 0.557 nan 8.150 nan 0.000 0.499 535 A N -0.111 122.527 122.820 -0.303 0.000 2.253 535 A HA 0.565 4.885 4.320 -0.001 0.000 0.316 535 A C -0.784 176.605 177.584 -0.325 0.000 1.327 535 A CA -0.436 51.477 52.037 -0.206 0.000 0.917 535 A CB -0.144 18.758 19.000 -0.162 0.000 1.162 535 A HN 0.444 nan 8.150 nan 0.000 0.535 536 W N 0.748 122.053 121.300 0.008 0.000 2.578 536 W HA 0.647 5.307 4.660 -0.000 0.000 0.364 536 W C 0.100 176.544 176.519 -0.125 0.000 1.144 536 W CA -0.190 57.154 57.345 -0.002 0.000 1.242 536 W CB 1.717 31.287 29.460 0.183 0.000 1.382 536 W HN 0.486 nan 8.180 nan 0.000 0.625 537 T N 2.373 116.894 114.554 -0.056 0.000 2.881 537 T HA 0.506 4.855 4.350 -0.001 0.000 0.290 537 T C -1.233 173.333 174.700 -0.223 0.000 1.000 537 T CA -0.555 61.338 62.100 -0.345 0.000 0.978 537 T CB 1.159 69.418 68.868 -1.016 0.000 0.997 537 T HN 0.305 nan 8.240 nan 0.000 0.443 538 I N 3.830 124.406 120.570 0.011 0.000 2.441 538 I HA 0.758 4.928 4.170 -0.001 0.000 0.295 538 I C -1.271 174.915 176.117 0.116 0.000 0.994 538 I CA -1.270 60.102 61.300 0.122 0.000 1.144 538 I CB 1.150 39.260 38.000 0.182 0.000 1.314 538 I HN 0.678 nan 8.210 nan 0.000 0.445 539 I N 5.259 125.922 120.570 0.155 0.000 2.722 539 I HA 0.294 4.464 4.170 -0.001 0.000 0.292 539 I C -0.704 175.481 176.117 0.113 0.000 1.267 539 I CA -0.205 61.177 61.300 0.137 0.000 1.036 539 I CB 2.225 40.348 38.000 0.206 0.000 1.281 539 I HN 0.472 nan 8.210 nan 0.000 0.423 540 S N 4.133 119.869 115.700 0.061 0.000 2.562 540 S HA 0.425 4.894 4.470 -0.001 0.000 0.281 540 S C -0.035 174.593 174.600 0.047 0.000 1.333 540 S CA -0.226 57.998 58.200 0.040 0.000 1.052 540 S CB 0.781 63.962 63.200 -0.031 0.000 0.884 540 S HN 0.703 nan 8.310 nan 0.000 0.506 541 T N -0.308 114.289 114.554 0.071 0.000 2.926 541 T HA 0.722 5.072 4.350 -0.001 0.000 0.289 541 T C -1.065 173.633 174.700 -0.002 0.000 1.054 541 T CA -0.855 61.289 62.100 0.074 0.000 1.015 541 T CB 1.984 71.010 68.868 0.264 0.000 1.167 541 T HN 0.448 nan 8.240 nan 0.000 0.526 542 D N -0.736 119.582 120.400 -0.136 0.000 2.610 542 D HA 0.481 5.121 4.640 -0.001 0.000 0.271 542 D C -1.485 174.648 176.300 -0.277 0.000 1.174 542 D CA -0.529 53.336 54.000 -0.226 0.000 0.949 542 D CB 2.634 43.259 40.800 -0.291 0.000 1.430 542 D HN 0.837 nan 8.370 nan 0.000 0.467 543 K N 0.135 120.390 120.400 -0.241 0.000 2.502 543 K HA 0.755 5.075 4.320 -0.001 0.000 0.257 543 K C -2.070 174.392 176.600 -0.229 0.000 0.938 543 K CA -0.731 55.330 56.287 -0.377 0.000 0.819 543 K CB 1.995 34.136 32.500 -0.598 0.000 1.333 543 K HN 0.295 nan 8.250 nan 0.000 0.434 544 A N 3.156 125.856 122.820 -0.200 0.000 2.332 544 A HA 0.379 4.698 4.320 -0.001 0.000 0.300 544 A C -1.225 176.184 177.584 -0.292 0.000 1.153 544 A CA -0.616 51.314 52.037 -0.178 0.000 0.764 544 A CB 1.115 20.149 19.000 0.056 0.000 1.174 544 A HN 0.829 nan 8.150 nan 0.000 0.467 545 E N 1.731 121.679 120.200 -0.420 0.000 2.179 545 E HA 0.633 4.982 4.350 -0.001 0.000 0.275 545 E C -1.769 174.551 176.600 -0.466 0.000 0.945 545 E CA -0.407 55.809 56.400 -0.306 0.000 0.792 545 E CB 1.129 30.725 29.700 -0.173 0.000 1.125 545 E HN 0.626 nan 8.360 nan 0.000 0.397 546 Y N 1.916 122.287 120.300 0.119 0.000 2.442 546 Y HA 0.503 5.053 4.550 -0.001 0.000 0.344 546 Y C -0.149 175.907 175.900 0.259 0.000 0.976 546 Y CA -0.992 57.245 58.100 0.228 0.000 1.040 546 Y CB 1.949 40.618 38.460 0.348 0.000 1.228 546 Y HN 0.300 nan 8.280 nan 0.000 0.451 547 R N 3.413 124.187 120.500 0.457 0.000 2.575 547 R HA 0.685 5.025 4.340 -0.001 0.000 0.293 547 R C -1.760 174.825 176.300 0.475 0.000 0.983 547 R CA -0.867 55.426 56.100 0.321 0.000 0.887 547 R CB 2.155 32.577 30.300 0.203 0.000 1.184 547 R HN 0.687 nan 8.270 nan 0.000 0.445 548 F N 0.414 120.463 119.950 0.166 0.000 2.668 548 F HA 0.732 5.259 4.527 0.000 0.000 0.309 548 F C -1.799 173.958 175.800 -0.071 0.000 1.117 548 F CA -1.433 56.577 58.000 0.017 0.000 0.951 548 F CB 1.620 40.658 39.000 0.063 0.000 1.323 548 F HN 0.360 nan 8.300 nan 0.000 0.451 549 F N 1.775 121.524 119.950 -0.335 0.000 2.630 549 F HA 0.441 4.968 4.527 0.001 0.000 0.325 549 F C -1.061 174.499 175.800 -0.399 0.000 1.184 549 F CA -1.152 56.575 58.000 -0.456 0.000 1.011 549 F CB 2.055 40.630 39.000 -0.707 0.000 1.268 549 F HN 0.689 nan 8.300 nan 0.000 0.480 550 E N 5.596 125.382 120.200 -0.690 0.000 1.774 550 E HA 0.285 4.635 4.350 -0.001 0.000 0.265 550 E C 0.979 176.834 176.600 -1.242 0.000 1.207 550 E CA 0.308 56.269 56.400 -0.732 0.000 1.054 550 E CB 0.541 30.025 29.700 -0.360 0.000 1.074 550 E HN 0.703 nan 8.360 nan 0.000 0.433 551 A N 4.058 126.101 122.820 -1.295 0.000 1.933 551 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 551 A C 1.518 178.699 177.584 -0.671 0.000 1.175 551 A CA 1.070 52.351 52.037 -1.260 0.000 0.628 551 A CB 0.007 18.544 19.000 -0.772 0.000 0.814 551 A HN 0.359 nan 8.150 nan 0.000 0.444 552 M N -0.529 118.781 119.600 -0.483 0.000 2.293 552 M HA 0.263 4.743 4.480 -0.001 0.000 0.209 552 M C 1.467 177.593 176.300 -0.289 0.000 1.239 552 M CA 0.494 55.612 55.300 -0.303 0.000 1.845 552 M CB -1.877 30.588 32.600 -0.224 0.000 1.093 552 M HN 0.241 nan 8.290 nan 0.000 0.891 553 G N 0.133 108.808 108.800 -0.208 0.000 2.653 553 G HA2 0.318 4.278 3.960 -0.001 0.000 0.265 553 G HA3 0.318 4.278 3.960 -0.001 0.000 0.265 553 G C -0.437 174.349 174.900 -0.190 0.000 1.237 553 G CA -0.417 44.581 45.100 -0.170 0.000 0.946 553 G HN 0.600 nan 8.290 nan 0.000 0.522 554 Q N -1.152 118.569 119.800 -0.131 0.000 2.332 554 Q HA 0.396 4.735 4.340 -0.001 0.000 0.263 554 Q C -0.092 175.855 176.000 -0.089 0.000 0.979 554 Q CA -0.621 55.122 55.803 -0.101 0.000 0.885 554 Q CB 1.369 30.076 28.738 -0.053 0.000 1.218 554 Q HN 0.567 nan 8.270 nan 0.000 0.405 555 V N 0.085 119.950 119.914 -0.082 0.000 2.713 555 V HA 0.724 4.844 4.120 -0.001 0.000 0.307 555 V C 0.890 176.961 176.094 -0.039 0.000 1.052 555 V CA -0.175 62.079 62.300 -0.076 0.000 0.967 555 V CB 0.928 32.692 31.823 -0.100 0.000 1.019 555 V HN 1.016 nan 8.190 nan 0.000 0.459 556 A N 2.894 125.692 122.820 -0.037 0.000 1.929 556 A HA 0.055 4.374 4.320 -0.001 0.000 0.216 556 A C 1.093 178.674 177.584 -0.006 0.000 1.176 556 A CA 0.913 52.941 52.037 -0.015 0.000 0.628 556 A CB -0.941 18.046 19.000 -0.021 0.000 0.816 556 A HN 0.941 nan 8.150 nan 0.000 0.444 557 N N 0.613 119.299 118.700 -0.025 0.000 2.467 557 N HA 0.339 5.078 4.740 -0.001 0.000 0.262 557 N C -2.707 172.778 175.510 -0.042 0.000 1.234 557 N CA -1.328 51.704 53.050 -0.029 0.000 0.952 557 N CB 0.519 38.983 38.487 -0.040 0.000 1.158 557 N HN 0.187 nan 8.380 nan 0.000 0.463 558 P HA -0.052 nan 4.420 nan 0.000 0.269 558 P C 0.689 177.903 177.300 -0.143 0.000 1.209 558 P CA -0.028 63.011 63.100 -0.103 0.000 0.776 558 P CB 0.471 32.092 31.700 -0.131 0.000 0.876 559 I N -0.211 120.231 120.570 -0.213 0.000 3.176 559 I HA -0.032 4.138 4.170 -0.001 0.000 0.275 559 I C 0.419 176.399 176.117 -0.229 0.000 1.298 559 I CA 0.484 61.642 61.300 -0.236 0.000 1.445 559 I CB -1.404 36.299 38.000 -0.495 0.000 1.075 559 I HN 0.177 nan 8.210 nan 0.000 0.482 560 S N 3.719 119.209 115.700 -0.351 0.000 2.601 560 S HA 0.588 5.058 4.470 -0.001 0.000 0.271 560 S C -2.388 172.059 174.600 -0.256 0.000 1.305 560 S CA -1.065 56.877 58.200 -0.430 0.000 1.022 560 S CB 0.697 63.500 63.200 -0.660 0.000 0.940 560 S HN 0.254 nan 8.310 nan 0.000 0.525 561 P HA 0.354 nan 4.420 nan 0.000 0.293 561 P C -0.682 176.447 177.300 -0.286 0.000 1.300 561 P CA -0.664 62.270 63.100 -0.277 0.000 0.792 561 P CB 0.329 31.919 31.700 -0.185 0.000 0.925 562 C N 6.511 125.628 119.300 -0.306 0.000 2.653 562 C HA 0.220 4.680 4.460 -0.001 0.000 0.421 562 C C -1.303 173.549 174.990 -0.230 0.000 1.334 562 C CA -0.658 58.152 59.018 -0.347 0.000 1.885 562 C CB -0.621 27.169 27.740 0.085 0.000 2.645 562 C HN 0.535 nan 8.230 nan 0.000 0.601 563 P HA 0.428 nan 4.420 nan 0.000 0.276 563 P C -1.073 176.233 177.300 0.010 0.000 1.244 563 P CA 0.026 63.068 63.100 -0.098 0.000 0.801 563 P CB 0.731 32.470 31.700 0.066 0.000 1.006 564 V N -0.632 119.273 119.914 -0.015 0.000 2.709 564 V HA 0.482 4.602 4.120 -0.001 0.000 0.308 564 V C -0.194 175.932 176.094 0.052 0.000 1.062 564 V CA -1.025 61.293 62.300 0.030 0.000 0.901 564 V CB 1.893 33.709 31.823 -0.012 0.000 1.003 564 V HN 0.231 nan 8.190 nan 0.000 0.425 565 V N 3.209 123.204 119.914 0.135 0.000 2.370 565 V HA 0.612 4.732 4.120 -0.001 0.000 0.283 565 V C 1.221 177.389 176.094 0.122 0.000 1.023 565 V CA 0.664 63.087 62.300 0.204 0.000 0.857 565 V CB 0.915 32.863 31.823 0.209 0.000 0.985 565 V HN 1.088 nan 8.190 nan 0.000 0.443 566 G N 3.978 112.859 108.800 0.136 0.000 2.605 566 G HA2 0.125 4.085 3.960 -0.001 0.000 0.215 566 G HA3 0.125 4.085 3.960 -0.001 0.000 0.215 566 G C 0.578 175.540 174.900 0.103 0.000 1.279 566 G CA 1.003 46.162 45.100 0.098 0.000 0.831 566 G HN 0.848 nan 8.290 nan 0.000 0.560 567 S N -1.668 114.121 115.700 0.148 0.000 2.806 567 S HA 0.754 5.223 4.470 -0.001 0.000 0.306 567 S C -1.000 173.687 174.600 0.146 0.000 1.167 567 S CA -0.924 57.352 58.200 0.127 0.000 0.847 567 S CB 1.555 64.820 63.200 0.109 0.000 1.216 567 S HN 0.182 nan 8.310 nan 0.000 0.532 568 L N 0.414 121.709 121.223 0.119 0.000 2.342 568 L HA 0.654 4.994 4.340 -0.001 0.000 0.271 568 L C -0.550 176.397 176.870 0.128 0.000 1.008 568 L CA -0.534 54.369 54.840 0.106 0.000 0.818 568 L CB 1.926 44.042 42.059 0.096 0.000 1.296 568 L HN 0.809 nan 8.230 nan 0.000 0.427 569 E N 1.422 121.690 120.200 0.113 0.000 2.283 569 E HA 0.251 4.601 4.350 -0.001 0.000 0.258 569 E C -1.361 175.288 176.600 0.081 0.000 0.893 569 E CA -0.332 56.136 56.400 0.114 0.000 0.798 569 E CB 3.075 32.873 29.700 0.163 0.000 1.242 569 E HN 0.223 nan 8.360 nan 0.000 0.414 570 V N 5.229 125.196 119.914 0.089 0.000 2.304 570 V HA 0.209 4.329 4.120 -0.001 0.000 0.269 570 V C -0.840 175.297 176.094 0.073 0.000 1.036 570 V CA -0.357 61.991 62.300 0.081 0.000 0.840 570 V CB 0.632 32.533 31.823 0.129 0.000 1.036 570 V HN 0.652 nan 8.190 nan 0.000 0.466 571 D N 5.253 125.685 120.400 0.052 0.000 2.198 571 D HA 0.657 5.297 4.640 -0.001 0.000 0.247 571 D C 0.259 176.587 176.300 0.046 0.000 1.010 571 D CA 0.608 54.637 54.000 0.048 0.000 0.880 571 D CB 1.923 42.743 40.800 0.034 0.000 1.209 571 D HN 1.171 nan 8.370 nan 0.000 0.451 572 G N 0.493 109.330 108.800 0.061 0.000 2.860 572 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.553 572 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.553 572 G C -0.781 174.198 174.900 0.131 0.000 1.439 572 G CA -0.165 44.979 45.100 0.073 0.000 0.879 572 G HN 0.955 nan 8.290 nan 0.000 0.545 573 H N -0.321 118.754 119.070 0.007 0.000 3.196 573 H HA 0.631 5.187 4.556 -0.001 0.000 0.303 573 H C 1.028 176.358 175.328 0.004 0.000 1.605 573 H CA 0.732 56.787 56.048 0.011 0.000 1.351 573 H CB 1.597 31.369 29.762 0.016 0.000 1.860 573 H HN 2.387 nan 8.280 nan 0.000 0.697 574 G N 0.597 109.309 108.800 -0.147 0.000 2.645 574 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.239 574 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.239 574 G C 0.915 175.728 174.900 -0.145 0.000 1.331 574 G CA 0.531 45.584 45.100 -0.080 0.000 0.890 574 G HN 0.700 nan 8.290 nan 0.000 0.572 575 E N -0.088 120.062 120.200 -0.084 0.000 2.112 575 E HA 0.161 4.511 4.350 -0.001 0.000 0.190 575 E C 2.399 178.945 176.600 -0.089 0.000 0.979 575 E CA 1.906 58.251 56.400 -0.091 0.000 0.814 575 E CB -0.810 28.850 29.700 -0.066 0.000 0.762 575 E HN 1.577 nan 8.360 nan 0.000 0.460 576 A N 1.750 124.533 122.820 -0.061 0.000 2.239 576 A HA 0.038 4.357 4.320 -0.001 0.000 0.209 576 A C 1.178 178.735 177.584 -0.046 0.000 1.171 576 A CA 0.489 52.498 52.037 -0.047 0.000 0.768 576 A CB -0.670 18.314 19.000 -0.027 0.000 0.790 576 A HN 0.341 nan 8.150 nan 0.000 0.478 577 S N 0.508 116.168 115.700 -0.067 0.000 2.531 577 S HA 0.398 4.868 4.470 -0.001 0.000 0.279 577 S C 0.041 174.604 174.600 -0.061 0.000 1.305 577 S CA -0.555 57.612 58.200 -0.056 0.000 1.058 577 S CB 0.720 63.873 63.200 -0.080 0.000 0.899 577 S HN 0.446 nan 8.310 nan 0.000 0.493 578 R N 1.407 121.890 120.500 -0.028 0.000 2.404 578 R HA 0.554 4.893 4.340 -0.001 0.000 0.291 578 R C -0.728 175.564 176.300 -0.013 0.000 1.025 578 R CA -0.757 55.335 56.100 -0.014 0.000 0.991 578 R CB 1.687 32.004 30.300 0.027 0.000 1.053 578 R HN 0.599 nan 8.270 nan 0.000 0.479 579 V N 3.038 122.942 119.914 -0.016 0.000 2.417 579 V HA 0.286 4.406 4.120 -0.001 0.000 0.291 579 V C -0.482 175.602 176.094 -0.017 0.000 1.024 579 V CA -0.437 61.855 62.300 -0.013 0.000 0.861 579 V CB 1.590 33.396 31.823 -0.029 0.000 0.985 579 V HN 0.723 nan 8.190 nan 0.000 0.436 580 E N 5.181 125.364 120.200 -0.027 0.000 2.212 580 E HA 0.575 4.924 4.350 -0.001 0.000 0.270 580 E C -1.576 174.920 176.600 -0.174 0.000 0.956 580 E CA -0.835 55.504 56.400 -0.101 0.000 0.825 580 E CB 2.388 32.024 29.700 -0.106 0.000 1.167 580 E HN 0.498 nan 8.360 nan 0.000 0.400 581 L N 2.091 123.140 121.223 -0.291 0.000 2.386 581 L HA 0.332 4.671 4.340 -0.001 0.000 0.271 581 L C -0.556 176.169 176.870 -0.243 0.000 0.993 581 L CA -0.499 54.211 54.840 -0.217 0.000 0.819 581 L CB 1.489 43.410 42.059 -0.229 0.000 1.294 581 L HN 0.441 nan 8.230 nan 0.000 0.414 582 H N 1.255 120.470 119.070 0.241 0.000 2.622 582 H HA 0.893 5.448 4.556 -0.001 0.000 0.363 582 H C 0.018 175.505 175.328 0.266 0.000 1.151 582 H CA -0.245 55.972 56.048 0.283 0.000 1.184 582 H CB 2.264 32.102 29.762 0.127 0.000 1.643 582 H HN 0.737 nan 8.280 nan 0.000 0.531 583 G N 1.400 110.292 108.800 0.154 0.000 2.452 583 G HA2 0.220 4.180 3.960 -0.001 0.000 0.224 583 G HA3 0.220 4.180 3.960 -0.001 0.000 0.224 583 G C -1.418 173.185 174.900 -0.496 0.000 1.208 583 G CA -0.915 44.071 45.100 -0.190 0.000 0.946 583 G HN 0.459 nan 8.290 nan 0.000 0.481 584 R N 0.016 120.146 120.500 -0.617 0.000 2.795 584 R HA 0.570 4.909 4.340 -0.001 0.000 0.275 584 R C -1.130 174.860 176.300 -0.516 0.000 0.981 584 R CA -0.620 55.208 56.100 -0.453 0.000 0.917 584 R CB 1.811 31.996 30.300 -0.193 0.000 1.202 584 R HN 0.473 nan 8.270 nan 0.000 0.469 585 D N 1.026 121.240 120.400 -0.310 0.000 2.772 585 D HA -0.193 4.447 4.640 -0.001 0.000 0.233 585 D C -0.750 175.526 176.300 -0.039 0.000 1.143 585 D CA 1.123 55.037 54.000 -0.144 0.000 0.700 585 D CB -1.100 39.635 40.800 -0.108 0.000 1.076 585 D HN 0.410 nan 8.370 nan 0.000 0.430 586 F N 0.395 120.388 119.950 0.072 0.000 2.543 586 F HA 0.105 4.631 4.527 -0.001 0.000 0.375 586 F C 1.721 177.680 175.800 0.265 0.000 1.075 586 F CA -0.042 58.045 58.000 0.145 0.000 1.225 586 F CB 0.738 39.834 39.000 0.159 0.000 1.099 586 F HN -0.405 nan 8.300 nan 0.000 0.561 587 K N 4.302 124.912 120.400 0.350 0.000 2.258 587 K HA 0.313 4.633 4.320 -0.001 0.000 0.236 587 K C -1.844 174.609 176.600 -0.246 0.000 1.008 587 K CA -1.816 54.533 56.287 0.103 0.000 0.869 587 K CB 1.467 33.972 32.500 0.008 0.000 1.171 587 K HN 0.112 nan 8.250 nan 0.000 0.447 588 P HA -0.088 nan 4.420 nan 0.000 0.223 588 P C 0.132 177.214 177.300 -0.364 0.000 1.151 588 P CA 1.065 63.594 63.100 -0.951 0.000 0.787 588 P CB 0.065 31.312 31.700 -0.754 0.000 0.788 589 N N -0.286 118.299 118.700 -0.193 0.000 2.466 589 N HA 0.104 4.844 4.740 -0.001 0.000 0.251 589 N C -0.446 175.063 175.510 -0.002 0.000 1.164 589 N CA 0.030 53.032 53.050 -0.080 0.000 0.888 589 N CB -0.798 37.653 38.487 -0.059 0.000 1.177 589 N HN 0.123 nan 8.380 nan 0.000 0.498 590 L N -0.553 120.680 121.223 0.017 0.000 2.381 590 L HA 0.537 4.877 4.340 -0.001 0.000 0.268 590 L C -0.491 176.440 176.870 0.103 0.000 0.997 590 L CA -0.934 53.959 54.840 0.089 0.000 0.818 590 L CB 2.039 44.171 42.059 0.121 0.000 1.310 590 L HN -0.111 nan 8.230 nan 0.000 0.416 591 K N 1.552 122.061 120.400 0.182 0.000 2.397 591 K HA 0.463 4.783 4.320 -0.001 0.000 0.253 591 K C -0.994 175.839 176.600 0.388 0.000 0.932 591 K CA -0.498 55.942 56.287 0.255 0.000 0.795 591 K CB 2.443 35.162 32.500 0.365 0.000 1.159 591 K HN 0.256 nan 8.250 nan 0.000 0.424 592 V N 3.769 123.824 119.914 0.236 0.000 2.521 592 V HA 0.331 4.451 4.120 -0.001 0.000 0.286 592 V C -1.304 174.990 176.094 0.332 0.000 1.034 592 V CA -0.039 62.398 62.300 0.229 0.000 1.045 592 V CB 0.074 31.929 31.823 0.054 0.000 0.974 592 V HN 0.663 nan 8.190 nan 0.000 0.480 593 W N 6.815 128.153 121.300 0.063 0.000 2.338 593 W HA 0.496 5.156 4.660 -0.001 0.000 0.315 593 W C 0.431 177.023 176.519 0.121 0.000 1.005 593 W CA -0.962 56.460 57.345 0.129 0.000 1.380 593 W CB 0.965 30.502 29.460 0.128 0.000 1.235 593 W HN 0.605 nan 8.180 nan 0.000 0.409 594 F N 1.541 121.573 119.950 0.138 0.000 2.494 594 F HA 0.017 4.543 4.527 -0.000 0.000 0.298 594 F C 1.711 177.607 175.800 0.161 0.000 1.106 594 F CA 2.015 60.072 58.000 0.095 0.000 1.452 594 F CB -0.083 38.932 39.000 0.026 0.000 1.085 594 F HN 0.452 nan 8.300 nan 0.000 0.569 595 G N -1.971 107.106 108.800 0.461 0.000 3.141 595 G HA2 0.298 4.258 3.960 -0.001 0.000 0.140 595 G HA3 0.298 4.258 3.960 -0.001 0.000 0.140 595 G C 0.823 176.113 174.900 0.650 0.000 1.162 595 G CA 0.112 45.583 45.100 0.619 0.000 1.485 595 G HN 0.080 nan 8.290 nan 0.000 0.713 596 A N 0.135 123.293 122.820 0.563 0.000 1.956 596 A HA 0.429 4.749 4.320 -0.001 0.000 0.212 596 A C 1.568 179.394 177.584 0.403 0.000 1.188 596 A CA 2.061 54.354 52.037 0.427 0.000 0.675 596 A CB -0.930 18.177 19.000 0.178 0.000 0.845 596 A HN 1.302 nan 8.150 nan 0.000 0.455 597 T N -0.001 114.667 114.554 0.189 0.000 2.913 597 T HA 0.492 4.841 4.350 -0.001 0.000 0.297 597 T C -2.579 171.825 174.700 -0.495 0.000 1.029 597 T CA -1.659 60.371 62.100 -0.116 0.000 1.104 597 T CB 1.117 69.944 68.868 -0.069 0.000 0.964 597 T HN 0.084 nan 8.240 nan 0.000 0.532 598 P HA 0.590 nan 4.420 nan 0.000 0.293 598 P C -0.906 176.048 177.300 -0.577 0.000 1.304 598 P CA -0.744 61.461 63.100 -1.491 0.000 0.767 598 P CB 0.568 31.371 31.700 -1.495 0.000 1.247 599 V N -2.806 116.875 119.914 -0.387 0.000 3.147 599 V HA 0.330 4.449 4.120 -0.001 0.000 0.306 599 V C -0.298 175.717 176.094 -0.133 0.000 1.209 599 V CA -1.097 61.090 62.300 -0.190 0.000 1.023 599 V CB 1.443 33.224 31.823 -0.070 0.000 1.059 599 V HN 0.461 nan 8.190 nan 0.000 0.435 600 E N 1.805 121.937 120.200 -0.113 0.000 2.606 600 E HA 0.274 4.624 4.350 -0.001 0.000 0.248 600 E C -0.284 176.276 176.600 -0.068 0.000 1.005 600 E CA 0.679 57.029 56.400 -0.082 0.000 0.946 600 E CB 0.207 29.861 29.700 -0.077 0.000 0.928 600 E HN 0.812 nan 8.360 nan 0.000 0.494 601 T N 3.440 117.956 114.554 -0.063 0.000 2.907 601 T HA 0.553 4.903 4.350 -0.001 0.000 0.292 601 T C 0.234 174.872 174.700 -0.103 0.000 1.043 601 T CA -0.314 61.738 62.100 -0.081 0.000 1.003 601 T CB 1.647 70.491 68.868 -0.041 0.000 1.084 601 T HN 0.627 nan 8.240 nan 0.000 0.483 602 T N -1.141 113.295 114.554 -0.197 0.000 2.121 602 T HA 0.797 5.146 4.350 -0.001 0.000 0.197 602 T C -1.003 173.682 174.700 -0.025 0.000 0.822 602 T CA -0.640 61.356 62.100 -0.173 0.000 1.195 602 T CB 0.473 69.118 68.868 -0.370 0.000 3.009 602 T HN 0.640 nan 8.240 nan 0.000 0.449 603 F N 0.332 120.136 119.950 -0.244 0.000 2.831 603 F HA 0.394 4.921 4.527 -0.001 0.000 0.310 603 F C 0.309 176.090 175.800 -0.031 0.000 0.977 603 F CA -0.785 57.142 58.000 -0.121 0.000 1.181 603 F CB 0.826 39.791 39.000 -0.057 0.000 1.460 603 F HN 0.427 nan 8.300 nan 0.000 0.723 604 R N 2.306 122.502 120.500 -0.506 0.000 2.048 604 R HA 0.307 4.647 4.340 -0.001 0.000 0.221 604 R C 0.444 176.340 176.300 -0.674 0.000 1.174 604 R CA 1.240 57.124 56.100 -0.359 0.000 0.971 604 R CB 0.050 30.295 30.300 -0.091 0.000 0.863 604 R HN 0.706 nan 8.270 nan 0.000 0.439 605 S N -1.194 114.023 115.700 -0.805 0.000 3.003 605 S HA 0.164 4.634 4.470 -0.001 0.000 0.313 605 S C 0.454 174.885 174.600 -0.281 0.000 1.230 605 S CA -0.892 56.952 58.200 -0.593 0.000 0.977 605 S CB 1.032 64.123 63.200 -0.182 0.000 1.340 605 S HN -0.000 nan 8.310 nan 0.000 0.608 606 E N 1.448 121.647 120.200 -0.002 0.000 2.208 606 E HA -0.028 4.322 4.350 -0.001 0.000 0.193 606 E C 0.810 177.381 176.600 -0.048 0.000 0.988 606 E CA 1.173 57.620 56.400 0.079 0.000 0.828 606 E CB -0.112 29.607 29.700 0.031 0.000 0.763 606 E HN 0.743 nan 8.360 nan 0.000 0.478 607 E N 0.492 120.691 120.200 -0.000 0.000 2.538 607 E HA 0.108 4.457 4.350 -0.001 0.000 0.207 607 E C 0.280 177.031 176.600 0.251 0.000 1.002 607 E CA -0.063 56.317 56.400 -0.032 0.000 0.952 607 E CB 0.564 30.250 29.700 -0.024 0.000 1.031 607 E HN 0.037 nan 8.360 nan 0.000 0.476 608 S N 0.368 116.286 115.700 0.365 0.000 2.541 608 S HA 0.704 5.174 4.470 -0.001 0.000 0.271 608 S C -0.864 173.734 174.600 -0.004 0.000 1.133 608 S CA -0.957 57.365 58.200 0.203 0.000 0.876 608 S CB 2.130 65.386 63.200 0.092 0.000 1.105 608 S HN 0.143 nan 8.310 nan 0.000 0.470 609 L N 3.472 124.572 121.223 -0.205 0.000 2.673 609 L HA 0.365 4.704 4.340 -0.001 0.000 0.255 609 L C -0.774 175.954 176.870 -0.236 0.000 1.015 609 L CA -0.393 54.247 54.840 -0.333 0.000 0.930 609 L CB 1.061 42.693 42.059 -0.711 0.000 1.185 609 L HN 1.080 nan 8.230 nan 0.000 0.457 610 H N 2.574 121.541 119.070 -0.172 0.000 2.548 610 H HA 0.627 5.183 4.556 -0.001 0.000 0.331 610 H C -0.638 174.638 175.328 -0.086 0.000 1.093 610 H CA -0.318 55.656 56.048 -0.123 0.000 1.367 610 H CB 1.416 31.127 29.762 -0.086 0.000 1.455 610 H HN 0.683 nan 8.280 nan 0.000 0.519 611 C N 2.235 121.511 119.300 -0.041 0.000 3.173 611 C HA 0.631 5.090 4.460 -0.001 0.000 0.310 611 C C -0.285 174.697 174.990 -0.014 0.000 1.306 611 C CA -0.733 58.248 59.018 -0.062 0.000 1.426 611 C CB 1.392 29.095 27.740 -0.062 0.000 1.800 611 C HN 0.905 nan 8.230 nan 0.000 0.470 612 S N 1.177 116.852 115.700 -0.041 0.000 2.592 612 S HA 0.481 4.950 4.470 -0.001 0.000 0.271 612 S C -0.217 174.287 174.600 -0.160 0.000 1.326 612 S CA -0.340 57.811 58.200 -0.082 0.000 1.024 612 S CB 0.765 63.912 63.200 -0.089 0.000 0.921 612 S HN 0.860 nan 8.310 nan 0.000 0.527 613 I N 3.753 124.162 120.570 -0.268 0.000 2.396 613 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 613 I C -2.235 173.591 176.117 -0.485 0.000 0.999 613 I CA -2.560 58.393 61.300 -0.578 0.000 1.310 613 I CB 1.486 39.152 38.000 -0.557 0.000 1.404 613 I HN 0.373 nan 8.210 nan 0.000 0.496 614 P HA 0.319 nan 4.420 nan 0.000 0.280 614 P C -2.597 174.578 177.300 -0.207 0.000 1.244 614 P CA -1.568 61.332 63.100 -0.333 0.000 0.784 614 P CB 0.015 31.531 31.700 -0.306 0.000 0.913 615 P HA -0.101 nan 4.420 nan 0.000 0.260 615 P C 1.367 178.628 177.300 -0.065 0.000 1.172 615 P CA 0.265 63.315 63.100 -0.082 0.000 0.760 615 P CB 0.132 31.786 31.700 -0.076 0.000 0.773 616 V N 2.541 122.436 119.914 -0.032 0.000 2.363 616 V HA -0.330 3.789 4.120 -0.001 0.000 0.254 616 V C 2.167 178.153 176.094 -0.181 0.000 1.074 616 V CA 2.563 64.778 62.300 -0.142 0.000 1.069 616 V CB -1.307 30.439 31.823 -0.128 0.000 0.659 616 V HN 0.583 nan 8.190 nan 0.000 0.455 617 S N -0.353 115.283 115.700 -0.107 0.000 2.359 617 S HA -0.288 4.182 4.470 -0.001 0.000 0.224 617 S C 1.763 176.315 174.600 -0.079 0.000 1.035 617 S CA 1.721 59.868 58.200 -0.088 0.000 1.018 617 S CB -0.394 62.770 63.200 -0.061 0.000 0.876 617 S HN 0.754 nan 8.310 nan 0.000 0.448 618 Q N 0.786 120.543 119.800 -0.070 0.000 2.373 618 Q HA 0.092 4.432 4.340 -0.001 0.000 0.206 618 Q C 1.674 177.658 176.000 -0.027 0.000 0.942 618 Q CA 0.298 56.069 55.803 -0.054 0.000 0.953 618 Q CB -0.093 28.607 28.738 -0.063 0.000 1.022 618 Q HN 0.651 nan 8.270 nan 0.000 0.502 619 V N -2.620 117.287 119.914 -0.011 0.000 3.263 619 V HA 0.195 4.314 4.120 -0.001 0.000 0.248 619 V C 0.642 176.822 176.094 0.142 0.000 1.145 619 V CA -0.081 62.284 62.300 0.108 0.000 1.107 619 V CB 0.005 31.922 31.823 0.156 0.000 0.797 619 V HN 0.189 nan 8.190 nan 0.000 0.467 620 R N 1.926 122.432 120.500 0.010 0.000 2.854 620 R HA 0.621 4.961 4.340 -0.001 0.000 0.271 620 R C -0.614 175.624 176.300 -0.104 0.000 0.996 620 R CA 0.206 56.249 56.100 -0.095 0.000 0.961 620 R CB 1.473 31.693 30.300 -0.133 0.000 1.182 620 R HN 0.440 nan 8.270 nan 0.000 0.479 621 N N -0.348 118.267 118.700 -0.141 0.000 2.930 621 N HA -0.024 4.716 4.740 -0.001 0.000 0.304 621 N C -0.221 175.204 175.510 -0.142 0.000 1.223 621 N CA 0.122 53.114 53.050 -0.097 0.000 1.498 621 N CB 0.463 38.893 38.487 -0.096 0.000 0.848 621 N HN 0.774 nan 8.380 nan 0.000 1.273 622 E N -1.573 118.482 120.200 -0.241 0.000 2.749 622 E HA 0.168 4.518 4.350 -0.001 0.000 0.157 622 E C 0.139 176.622 176.600 -0.194 0.000 0.887 622 E CA 0.041 56.273 56.400 -0.279 0.000 1.369 622 E CB 0.219 29.866 29.700 -0.088 0.000 1.005 622 E HN 0.309 nan 8.360 nan 0.000 0.469 623 Q N 1.353 120.985 119.800 -0.280 0.000 2.360 623 Q HA 0.110 4.450 4.340 -0.001 0.000 0.261 623 Q C 0.039 175.880 176.000 -0.265 0.000 0.802 623 Q CA 1.541 57.331 55.803 -0.023 0.000 0.983 623 Q CB 1.253 30.002 28.738 0.018 0.000 1.211 623 Q HN 0.223 nan 8.270 nan 0.000 0.523 624 T N -1.780 112.451 114.554 -0.538 0.000 2.807 624 T HA 0.681 5.031 4.350 -0.001 0.000 0.279 624 T C -0.333 173.885 174.700 -0.802 0.000 0.993 624 T CA -0.095 61.516 62.100 -0.815 0.000 0.970 624 T CB 1.934 70.205 68.868 -0.997 0.000 0.950 624 T HN 0.424 nan 8.240 nan 0.000 0.441 625 H N 0.583 119.065 119.070 -0.979 0.000 1.795 625 H HA 0.029 4.584 4.556 -0.001 0.000 0.115 625 H C 0.471 175.608 175.328 -0.317 0.000 1.231 625 H CA 0.251 55.936 56.048 -0.605 0.000 0.432 625 H CB -0.790 28.531 29.762 -0.734 0.000 0.316 625 H HN 0.618 nan 8.280 nan 0.000 0.207 626 W N 2.407 123.839 121.300 0.220 0.000 2.363 626 W HA -0.044 4.616 4.660 -0.000 0.000 0.296 626 W C 2.011 178.608 176.519 0.131 0.000 1.212 626 W CA 1.624 59.061 57.345 0.154 0.000 1.260 626 W CB -0.744 28.768 29.460 0.086 0.000 1.131 626 W HN 0.294 nan 8.180 nan 0.000 0.530 627 M N -2.788 117.012 119.600 0.332 0.000 2.541 627 M HA 0.282 4.762 4.480 -0.001 0.000 0.252 627 M C 1.011 177.596 176.300 0.474 0.000 1.125 627 M CA 1.186 56.704 55.300 0.364 0.000 1.091 627 M CB -0.519 32.296 32.600 0.359 0.000 1.420 627 M HN -0.101 nan 8.290 nan 0.000 0.486 628 F N 1.307 121.252 119.950 -0.007 0.000 2.602 628 F HA 0.306 4.832 4.527 -0.001 0.000 0.284 628 F C 0.784 176.548 175.800 -0.060 0.000 1.111 628 F CA -0.155 57.824 58.000 -0.034 0.000 1.405 628 F CB -0.141 38.805 39.000 -0.090 0.000 1.121 628 F HN -0.057 nan 8.300 nan 0.000 0.603 629 T N 1.362 115.961 114.554 0.075 0.000 2.856 629 T HA 0.130 4.479 4.350 -0.001 0.000 0.292 629 T C -0.053 174.674 174.700 0.045 0.000 0.980 629 T CA -0.423 61.672 62.100 -0.008 0.000 1.091 629 T CB 0.793 69.600 68.868 -0.101 0.000 0.936 629 T HN -0.121 nan 8.240 nan 0.000 0.503 630 N N 1.707 120.422 118.700 0.025 0.000 2.518 630 N HA 0.035 4.774 4.740 -0.001 0.000 0.266 630 N C 1.374 176.909 175.510 0.041 0.000 1.196 630 N CA -0.547 52.523 53.050 0.032 0.000 0.947 630 N CB 0.659 39.153 38.487 0.012 0.000 1.098 630 N HN 0.560 nan 8.380 nan 0.000 0.450 631 R N 0.947 121.475 120.500 0.048 0.000 2.310 631 R HA 0.117 4.457 4.340 -0.001 0.000 0.202 631 R C 0.106 176.426 176.300 0.034 0.000 0.933 631 R CA 0.438 56.568 56.100 0.050 0.000 1.054 631 R CB -0.166 30.168 30.300 0.057 0.000 0.985 631 R HN 0.451 nan 8.270 nan 0.000 0.489 632 T N 0.301 114.869 114.554 0.024 0.000 3.238 632 T HA -0.032 4.318 4.350 -0.001 0.000 0.242 632 T C 1.838 176.545 174.700 0.011 0.000 0.980 632 T CA 1.072 63.181 62.100 0.015 0.000 1.235 632 T CB 0.087 68.960 68.868 0.009 0.000 1.069 632 T HN 0.382 nan 8.240 nan 0.000 0.407 633 T N -0.312 114.246 114.554 0.007 0.000 2.896 633 T HA 0.307 4.656 4.350 -0.001 0.000 0.263 633 T C 2.081 176.784 174.700 0.005 0.000 1.050 633 T CA 1.457 63.558 62.100 0.002 0.000 1.140 633 T CB -0.583 68.282 68.868 -0.006 0.000 0.877 633 T HN 0.705 nan 8.240 nan 0.000 0.457 634 G N 1.429 110.233 108.800 0.008 0.000 2.217 634 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.246 634 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.246 634 G C -0.216 174.681 174.900 -0.006 0.000 0.990 634 G CA 0.112 45.215 45.100 0.006 0.000 0.627 634 G HN 0.619 nan 8.290 nan 0.000 0.522 635 D N 0.501 120.898 120.400 -0.005 0.000 2.339 635 D HA 0.442 5.082 4.640 -0.001 0.000 0.245 635 D C 0.751 177.046 176.300 -0.009 0.000 1.115 635 D CA -0.047 53.950 54.000 -0.005 0.000 0.917 635 D CB 1.873 42.673 40.800 -0.000 0.000 1.192 635 D HN 0.180 nan 8.370 nan 0.000 0.428 636 V N 1.555 121.467 119.914 -0.004 0.000 2.461 636 V HA 0.171 4.291 4.120 -0.001 0.000 0.275 636 V C 0.311 176.455 176.094 0.083 0.000 1.047 636 V CA -0.207 62.088 62.300 -0.009 0.000 0.955 636 V CB 0.523 32.259 31.823 -0.146 0.000 0.988 636 V HN 0.386 nan 8.190 nan 0.000 0.471 637 E N 3.104 123.316 120.200 0.020 0.000 2.185 637 E HA 0.565 4.915 4.350 -0.001 0.000 0.261 637 E C -0.962 175.575 176.600 -0.105 0.000 0.879 637 E CA -0.596 55.795 56.400 -0.014 0.000 0.756 637 E CB 2.333 32.005 29.700 -0.047 0.000 1.152 637 E HN 0.656 nan 8.360 nan 0.000 0.416 638 V N 0.977 120.856 119.914 -0.060 0.000 2.459 638 V HA 0.629 4.749 4.120 -0.001 0.000 0.295 638 V C -2.512 173.489 176.094 -0.154 0.000 1.029 638 V CA -2.916 59.206 62.300 -0.296 0.000 0.874 638 V CB 1.206 32.972 31.823 -0.096 0.000 0.985 638 V HN 0.471 nan 8.190 nan 0.000 0.438 639 P HA 0.408 nan 4.420 nan 0.000 0.276 639 P C -0.377 176.915 177.300 -0.013 0.000 1.243 639 P CA 0.001 63.075 63.100 -0.042 0.000 0.768 639 P CB 1.014 32.728 31.700 0.023 0.000 0.856 640 I N 2.308 122.852 120.570 -0.043 0.000 2.428 640 I HA 0.199 4.369 4.170 -0.001 0.000 0.289 640 I C 0.752 176.896 176.117 0.044 0.000 1.019 640 I CA 0.357 61.603 61.300 -0.090 0.000 1.351 640 I CB 0.818 38.693 38.000 -0.208 0.000 1.412 640 I HN 0.303 nan 8.210 nan 0.000 0.513 641 S N 6.008 121.772 115.700 0.108 0.000 2.549 641 S HA 0.636 5.106 4.470 -0.001 0.000 0.280 641 S C -0.738 173.973 174.600 0.185 0.000 1.109 641 S CA -0.654 57.649 58.200 0.172 0.000 0.905 641 S CB 1.876 65.198 63.200 0.205 0.000 1.081 641 S HN 0.321 nan 8.310 nan 0.000 0.477 642 L N 2.320 123.662 121.223 0.199 0.000 2.307 642 L HA 0.768 5.108 4.340 -0.001 0.000 0.284 642 L C -0.655 176.332 176.870 0.196 0.000 1.023 642 L CA -0.791 54.182 54.840 0.222 0.000 0.810 642 L CB 1.686 43.894 42.059 0.249 0.000 1.231 642 L HN 0.376 nan 8.230 nan 0.000 0.423 643 V N 4.700 124.658 119.914 0.073 0.000 2.656 643 V HA 0.500 4.620 4.120 -0.001 0.000 0.307 643 V C -0.383 175.705 176.094 -0.010 0.000 1.051 643 V CA -0.564 61.663 62.300 -0.122 0.000 0.893 643 V CB 2.318 33.833 31.823 -0.513 0.000 0.999 643 V HN 0.814 nan 8.190 nan 0.000 0.426 644 R N 3.627 124.106 120.500 -0.035 0.000 2.500 644 R HA 0.319 4.659 4.340 -0.001 0.000 0.275 644 R C 0.615 176.881 176.300 -0.057 0.000 1.051 644 R CA -0.395 55.716 56.100 0.018 0.000 1.088 644 R CB 0.967 31.304 30.300 0.062 0.000 1.063 644 R HN 0.832 nan 8.270 nan 0.000 0.511 645 D N 1.783 122.168 120.400 -0.024 0.000 2.144 645 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 645 D C 0.862 177.120 176.300 -0.070 0.000 0.984 645 D CA 1.399 55.379 54.000 -0.032 0.000 0.834 645 D CB -0.100 40.690 40.800 -0.016 0.000 0.955 645 D HN 0.584 nan 8.370 nan 0.000 0.465 646 D N -0.206 120.147 120.400 -0.078 0.000 2.263 646 D HA -0.171 4.469 4.640 -0.001 0.000 0.193 646 D C 1.656 177.860 176.300 -0.159 0.000 1.013 646 D CA 2.484 56.419 54.000 -0.108 0.000 0.892 646 D CB -0.242 40.492 40.800 -0.109 0.000 0.909 646 D HN 0.412 nan 8.370 nan 0.000 0.449 647 G N -1.440 107.238 108.800 -0.203 0.000 2.192 647 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.193 647 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.193 647 G C 0.287 174.936 174.900 -0.418 0.000 0.999 647 G CA 0.121 45.047 45.100 -0.290 0.000 0.659 647 G HN 0.714 nan 8.290 nan 0.000 0.503 648 V N 0.657 120.328 119.914 -0.405 0.000 2.461 648 V HA 0.805 4.924 4.120 -0.001 0.000 0.275 648 V C 0.613 176.296 176.094 -0.684 0.000 1.047 648 V CA -0.195 61.776 62.300 -0.548 0.000 0.955 648 V CB 1.496 33.038 31.823 -0.468 0.000 0.988 648 V HN 1.372 nan 8.190 nan 0.000 0.471 649 V N 7.718 127.220 119.914 -0.687 0.000 2.472 649 V HA 0.606 4.725 4.120 -0.001 0.000 0.290 649 V C -1.024 174.795 176.094 -0.459 0.000 1.037 649 V CA -0.516 61.456 62.300 -0.546 0.000 0.908 649 V CB 1.433 33.004 31.823 -0.420 0.000 0.985 649 V HN 0.879 nan 8.190 nan 0.000 0.454 650 Y N 4.945 125.276 120.300 0.052 0.000 2.593 650 Y HA 0.447 4.996 4.550 -0.001 0.000 0.331 650 Y C 0.996 176.996 175.900 0.166 0.000 0.986 650 Y CA -0.612 57.577 58.100 0.149 0.000 1.262 650 Y CB 1.146 39.702 38.460 0.160 0.000 1.098 650 Y HN 0.796 nan 8.280 nan 0.000 0.506 651 S N -0.038 115.857 115.700 0.324 0.000 2.516 651 S HA -0.010 4.460 4.470 -0.001 0.000 0.282 651 S C 1.201 175.933 174.600 0.220 0.000 1.286 651 S CA -0.116 58.250 58.200 0.276 0.000 1.066 651 S CB 1.177 64.547 63.200 0.284 0.000 0.884 651 S HN 0.801 nan 8.310 nan 0.000 0.491 652 S N 2.786 118.589 115.700 0.171 0.000 2.453 652 S HA 0.224 4.693 4.470 -0.001 0.000 0.231 652 S C 1.755 176.411 174.600 0.094 0.000 1.005 652 S CA 0.379 58.661 58.200 0.136 0.000 0.949 652 S CB -0.977 62.287 63.200 0.105 0.000 0.774 652 S HN 2.100 nan 8.310 nan 0.000 0.510 653 G N 0.143 108.991 108.800 0.080 0.000 2.199 653 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.254 653 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.254 653 G C -0.228 174.691 174.900 0.032 0.000 0.982 653 G CA 0.302 45.431 45.100 0.048 0.000 0.632 653 G HN 0.494 nan 8.290 nan 0.000 0.529 654 L N 1.672 122.915 121.223 0.034 0.000 2.309 654 L HA 0.745 5.084 4.340 -0.001 0.000 0.282 654 L C 0.790 177.664 176.870 0.007 0.000 1.036 654 L CA 0.096 54.948 54.840 0.020 0.000 0.806 654 L CB 1.841 43.913 42.059 0.022 0.000 1.220 654 L HN 0.428 nan 8.230 nan 0.000 0.429 655 T N 0.575 115.131 114.554 0.002 0.000 2.824 655 T HA 0.548 4.898 4.350 -0.001 0.000 0.282 655 T C -0.564 174.147 174.700 0.019 0.000 0.993 655 T CA -0.572 61.525 62.100 -0.005 0.000 0.967 655 T CB 0.738 69.591 68.868 -0.024 0.000 0.960 655 T HN 0.222 nan 8.240 nan 0.000 0.441 656 F N 3.266 123.143 119.950 -0.123 0.000 2.396 656 F HA 0.604 5.130 4.527 -0.000 0.000 0.343 656 F C 0.366 176.130 175.800 -0.061 0.000 1.104 656 F CA -0.485 57.448 58.000 -0.112 0.000 1.161 656 F CB 1.383 40.284 39.000 -0.165 0.000 1.146 656 F HN 0.675 nan 8.300 nan 0.000 0.522 657 S N 5.879 120.953 115.700 -1.044 0.000 2.423 657 S HA 0.288 4.758 4.470 -0.001 0.000 0.317 657 S C -0.853 173.107 174.600 -1.067 0.000 1.065 657 S CA -0.440 57.303 58.200 -0.762 0.000 1.111 657 S CB -0.321 62.638 63.200 -0.400 0.000 0.968 657 S HN 0.584 nan 8.310 nan 0.000 0.474 658 Y N 5.421 125.374 120.300 -0.577 0.000 2.529 658 Y HA 0.121 4.670 4.550 -0.001 0.000 0.342 658 Y C 1.395 177.216 175.900 -0.131 0.000 1.249 658 Y CA 0.289 58.261 58.100 -0.214 0.000 1.810 658 Y CB 0.203 38.671 38.460 0.012 0.000 1.653 658 Y HN 0.604 nan 8.280 nan 0.000 0.451 659 K N 0.008 120.372 120.400 -0.059 0.000 2.509 659 K HA 0.078 4.398 4.320 -0.001 0.000 0.205 659 K C 1.113 177.766 176.600 0.088 0.000 1.336 659 K CA 0.763 57.056 56.287 0.010 0.000 0.912 659 K CB -0.861 31.609 32.500 -0.051 0.000 1.568 659 K HN 0.532 nan 8.250 nan 0.000 0.475 660 S N 0.000 115.758 115.700 0.096 0.000 2.498 660 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 660 S CA 0.000 58.321 58.200 0.202 0.000 1.107 660 S CB 0.000 63.340 63.200 0.233 0.000 0.593 660 S HN 0.000 nan 8.310 nan 0.000 0.517