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 1erj_1_C DATA FIRST_RESID 283 DATA SEQUENCE HYLVPYNQRA NHSKPIPPFL LDLDSQSVPD ALKKQTNDYY ILYNPALPRE DATA SEQUENCE IDVELHKSLD HTSVVCCVKF SNDGEYLATG CNKTTQVYRV SDGSLVARLS DATA SEQUENCE DDXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXS DLYIRSVCFS PDGKFLATGA EDRLIRIWDI ENRKIVMILQ DATA SEQUENCE GHEQDIYSLD YFPSGDKLVS GSGDRTVRIW DLRTGQCSLT LSIEDGVTTV DATA SEQUENCE AVSPGDGKYI AAGSLDRAVR VWDSETGFLV ERLDSENESG TGHKDSVYSV DATA SEQUENCE VFTRDGQSVV SGSLDRSVKL WNLQXXXXXX XXXXXXXXTC EVTYIGHKDF DATA SEQUENCE VLSVATTQND EYILSGSKDR GVLFWDKKSG NPLLMLQGHR NSVISVAVAN DATA SEQUENCE GSSLGPEYNV FATGSGDCKA RIWKYKKI 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 283 H HA 0.000 nan 4.556 nan 0.000 0.296 283 H C 0.000 175.393 175.328 0.108 0.000 0.993 283 H CA 0.000 56.097 56.048 0.082 0.000 1.023 283 H CB 0.000 29.788 29.762 0.043 0.000 1.292 284 Y N 3.158 123.568 120.300 0.183 0.000 2.712 284 Y HA 0.297 4.847 4.550 -0.000 0.000 0.333 284 Y C -0.606 175.369 175.900 0.126 0.000 1.225 284 Y CA 0.589 58.767 58.100 0.131 0.000 1.499 284 Y CB 0.334 38.873 38.460 0.131 0.000 1.288 284 Y HN 0.455 nan 8.280 nan 0.000 0.575 285 L N 5.910 126.660 121.223 -0.788 0.000 2.424 285 L HA 0.413 4.753 4.340 -0.000 0.000 0.258 285 L C -1.141 175.207 176.870 -0.870 0.000 0.995 285 L CA -1.495 53.008 54.840 -0.561 0.000 0.821 285 L CB 2.197 44.124 42.059 -0.220 0.000 1.383 285 L HN 0.281 nan 8.230 nan 0.000 0.410 286 V N 2.621 122.294 119.914 -0.402 0.000 2.470 286 V HA 0.171 4.291 4.120 -0.000 0.000 0.276 286 V C -2.021 173.999 176.094 -0.123 0.000 1.040 286 V CA -1.205 60.969 62.300 -0.210 0.000 1.008 286 V CB 0.672 32.492 31.823 -0.005 0.000 0.990 286 V HN 0.563 nan 8.190 nan 0.000 0.477 287 P HA 0.059 nan 4.420 nan 0.000 0.271 287 P C 0.352 177.664 177.300 0.020 0.000 1.220 287 P CA -0.137 62.950 63.100 -0.022 0.000 0.768 287 P CB 0.314 32.007 31.700 -0.012 0.000 0.848 288 Y N 4.466 124.733 120.300 -0.054 0.000 2.283 288 Y HA -0.303 4.247 4.550 -0.000 0.000 0.285 288 Y C 1.735 177.605 175.900 -0.050 0.000 1.176 288 Y CA 2.071 60.142 58.100 -0.048 0.000 1.229 288 Y CB -0.345 38.094 38.460 -0.036 0.000 0.975 288 Y HN 0.392 nan 8.280 nan 0.000 0.537 289 N N -0.490 118.193 118.700 -0.029 0.000 2.463 289 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 289 N C 0.709 176.144 175.510 -0.124 0.000 1.078 289 N CA 0.834 53.831 53.050 -0.088 0.000 0.902 289 N CB -0.242 38.248 38.487 0.005 0.000 0.970 289 N HN 0.558 nan 8.380 nan 0.000 0.451 290 Q N -0.071 119.660 119.800 -0.114 0.000 2.155 290 Q HA 0.291 4.631 4.340 -0.000 0.000 0.220 290 Q C 1.076 176.986 176.000 -0.150 0.000 0.819 290 Q CA -0.399 55.343 55.803 -0.103 0.000 1.032 290 Q CB 0.712 29.428 28.738 -0.038 0.000 1.151 290 Q HN 0.295 nan 8.270 nan 0.000 0.487 291 R N 0.753 121.118 120.500 -0.225 0.000 2.094 291 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 291 R C 2.086 178.194 176.300 -0.320 0.000 1.137 291 R CA 1.745 57.675 56.100 -0.283 0.000 0.943 291 R CB -0.263 29.826 30.300 -0.351 0.000 0.850 291 R HN 0.168 nan 8.270 nan 0.000 0.433 292 A N 1.350 123.994 122.820 -0.293 0.000 2.066 292 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 292 A C 0.959 178.408 177.584 -0.224 0.000 1.157 292 A CA 0.089 51.952 52.037 -0.289 0.000 0.670 292 A CB -0.443 18.406 19.000 -0.253 0.000 0.804 292 A HN 0.229 nan 8.150 nan 0.000 0.453 293 N N 0.108 118.707 118.700 -0.168 0.000 2.374 293 N HA -0.114 4.626 4.740 -0.000 0.000 0.269 293 N C 0.649 176.102 175.510 -0.096 0.000 1.310 293 N CA 0.500 53.489 53.050 -0.102 0.000 0.877 293 N CB 0.119 38.562 38.487 -0.074 0.000 1.096 293 N HN 0.554 nan 8.380 nan 0.000 0.484 294 H N 1.641 120.635 119.070 -0.126 0.000 2.462 294 H HA 0.008 4.564 4.556 -0.000 0.000 0.292 294 H C 1.214 176.507 175.328 -0.059 0.000 1.049 294 H CA 1.675 57.658 56.048 -0.107 0.000 1.334 294 H CB 0.365 30.066 29.762 -0.101 0.000 1.404 294 H HN 0.537 nan 8.280 nan 0.000 0.544 295 S N 0.684 116.397 115.700 0.022 0.000 2.602 295 S HA 0.117 4.587 4.470 -0.000 0.000 0.246 295 S C 0.038 174.623 174.600 -0.026 0.000 1.009 295 S CA -0.910 57.295 58.200 0.009 0.000 1.052 295 S CB -0.413 62.818 63.200 0.051 0.000 0.778 295 S HN 0.380 nan 8.310 nan 0.000 0.455 296 K N 1.568 121.936 120.400 -0.053 0.000 2.107 296 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 296 K C -2.547 174.016 176.600 -0.061 0.000 1.012 296 K CA -1.838 54.436 56.287 -0.023 0.000 0.920 296 K CB -0.419 32.100 32.500 0.033 0.000 1.033 296 K HN 0.106 nan 8.250 nan 0.000 0.478 297 P HA 0.151 nan 4.420 nan 0.000 0.276 297 P C -0.314 176.860 177.300 -0.210 0.000 1.252 297 P CA -0.514 62.486 63.100 -0.167 0.000 0.802 297 P CB 0.527 32.093 31.700 -0.224 0.000 1.035 298 I N 2.086 122.555 120.570 -0.168 0.000 2.556 298 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 298 I C -1.898 174.080 176.117 -0.232 0.000 1.114 298 I CA -2.182 59.028 61.300 -0.150 0.000 1.418 298 I CB -0.408 37.521 38.000 -0.120 0.000 1.394 298 I HN 0.187 nan 8.210 nan 0.000 0.552 299 P HA 0.099 nan 4.420 nan 0.000 0.265 299 P C -1.914 175.322 177.300 -0.106 0.000 1.193 299 P CA -0.821 62.207 63.100 -0.120 0.000 0.765 299 P CB 0.064 31.865 31.700 0.168 0.000 0.823 300 P HA -0.221 nan 4.420 nan 0.000 0.217 300 P C 1.066 178.403 177.300 0.062 0.000 1.151 300 P CA 1.341 64.463 63.100 0.037 0.000 0.849 300 P CB -0.484 31.286 31.700 0.116 0.000 0.787 301 F N -1.875 118.081 119.950 0.009 0.000 2.641 301 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 301 F C 1.224 177.009 175.800 -0.025 0.000 1.146 301 F CA 0.840 58.835 58.000 -0.009 0.000 1.464 301 F CB -0.957 38.026 39.000 -0.028 0.000 1.101 301 F HN -0.161 nan 8.300 nan 0.000 0.585 302 L N 0.652 121.481 121.223 -0.656 0.000 2.766 302 L HA 0.234 4.574 4.340 -0.000 0.000 0.242 302 L C 2.546 179.256 176.870 -0.267 0.000 1.136 302 L CA 0.305 54.788 54.840 -0.595 0.000 0.933 302 L CB 0.137 41.743 42.059 -0.754 0.000 1.241 302 L HN 0.313 nan 8.230 nan 0.000 0.522 303 L N -1.759 119.360 121.223 -0.172 0.000 2.201 303 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 303 L C 0.856 177.688 176.870 -0.064 0.000 1.105 303 L CA 1.761 56.542 54.840 -0.098 0.000 0.775 303 L CB -0.409 41.611 42.059 -0.065 0.000 0.913 303 L HN 0.173 nan 8.230 nan 0.000 0.440 304 D N -1.009 119.361 120.400 -0.051 0.000 2.469 304 D HA 0.399 5.039 4.640 -0.000 0.000 0.251 304 D C 0.516 176.813 176.300 -0.004 0.000 1.173 304 D CA -0.392 53.596 54.000 -0.020 0.000 0.882 304 D CB 1.293 42.090 40.800 -0.004 0.000 1.129 304 D HN 0.284 nan 8.370 nan 0.000 0.549 305 L N 1.698 122.926 121.223 0.009 0.000 2.650 305 L HA 0.106 4.446 4.340 -0.000 0.000 0.235 305 L C 1.099 178.042 176.870 0.122 0.000 1.149 305 L CA 0.254 55.134 54.840 0.067 0.000 0.887 305 L CB -0.744 41.352 42.059 0.062 0.000 1.021 305 L HN 0.414 nan 8.230 nan 0.000 0.441 306 D N 0.021 120.447 120.400 0.042 0.000 2.401 306 D HA 0.439 5.079 4.640 -0.000 0.000 0.254 306 D C 1.277 177.528 176.300 -0.081 0.000 1.192 306 D CA 0.523 54.511 54.000 -0.019 0.000 0.885 306 D CB 0.932 41.717 40.800 -0.024 0.000 1.147 306 D HN 0.424 nan 8.370 nan 0.000 0.478 307 S N 0.386 115.915 115.700 -0.286 0.000 2.496 307 S HA 0.337 4.807 4.470 -0.000 0.000 0.224 307 S C 1.920 176.385 174.600 -0.224 0.000 0.996 307 S CA 1.337 59.300 58.200 -0.396 0.000 0.927 307 S CB 0.001 62.536 63.200 -1.108 0.000 0.774 307 S HN 1.037 nan 8.310 nan 0.000 0.524 308 Q N -0.086 119.611 119.800 -0.171 0.000 2.294 308 Q HA 0.719 5.059 4.340 -0.000 0.000 0.256 308 Q C 1.136 177.101 176.000 -0.059 0.000 0.907 308 Q CA 0.702 56.441 55.803 -0.106 0.000 0.954 308 Q CB -1.140 27.542 28.738 -0.094 0.000 1.102 308 Q HN 0.885 nan 8.270 nan 0.000 0.429 309 S N -1.462 114.211 115.700 -0.045 0.000 2.761 309 S HA 0.593 5.063 4.470 -0.000 0.000 0.273 309 S C 1.112 175.712 174.600 -0.001 0.000 1.073 309 S CA 0.647 58.837 58.200 -0.017 0.000 1.048 309 S CB -0.364 62.831 63.200 -0.009 0.000 0.955 309 S HN 1.390 nan 8.310 nan 0.000 0.500 310 V N 3.086 123.003 119.914 0.005 0.000 2.715 310 V HA 0.590 4.710 4.120 -0.000 0.000 0.299 310 V C -2.619 173.485 176.094 0.017 0.000 1.054 310 V CA -1.623 60.692 62.300 0.026 0.000 1.077 310 V CB -0.198 31.656 31.823 0.052 0.000 0.972 310 V HN 0.138 nan 8.190 nan 0.000 0.484 311 P HA 0.120 nan 4.420 nan 0.000 0.269 311 P C 0.184 177.493 177.300 0.014 0.000 1.209 311 P CA -0.177 62.930 63.100 0.012 0.000 0.776 311 P CB 0.596 32.302 31.700 0.011 0.000 0.876 312 D N 1.722 122.127 120.400 0.007 0.000 2.263 312 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 312 D C 1.606 177.913 176.300 0.010 0.000 0.971 312 D CA 1.288 55.295 54.000 0.011 0.000 0.867 312 D CB -0.011 40.791 40.800 0.002 0.000 0.929 312 D HN 0.367 nan 8.370 nan 0.000 0.492 313 A N 0.074 122.890 122.820 -0.007 0.000 2.167 313 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 313 A C 1.958 179.514 177.584 -0.046 0.000 1.151 313 A CA 0.390 52.405 52.037 -0.036 0.000 0.735 313 A CB -0.135 18.839 19.000 -0.044 0.000 0.802 313 A HN 0.193 nan 8.150 nan 0.000 0.467 314 L N -0.647 120.580 121.223 0.007 0.000 2.769 314 L HA 0.227 4.567 4.340 -0.000 0.000 0.240 314 L C 0.401 177.397 176.870 0.209 0.000 1.163 314 L CA -0.085 54.786 54.840 0.052 0.000 0.962 314 L CB -0.071 41.990 42.059 0.003 0.000 1.258 314 L HN 0.459 nan 8.230 nan 0.000 0.513 315 K N -0.373 120.153 120.400 0.209 0.000 2.548 315 K HA 0.554 4.874 4.320 -0.000 0.000 0.282 315 K C -1.282 175.466 176.600 0.246 0.000 1.006 315 K CA -1.053 55.387 56.287 0.255 0.000 0.892 315 K CB 2.379 34.970 32.500 0.151 0.000 1.499 315 K HN -0.217 nan 8.250 nan 0.000 0.433 316 K N 1.492 122.037 120.400 0.241 0.000 2.565 316 K HA 0.181 4.501 4.320 -0.000 0.000 0.249 316 K C -1.733 174.947 176.600 0.132 0.000 0.958 316 K CA -0.365 56.041 56.287 0.197 0.000 0.806 316 K CB 2.201 34.875 32.500 0.289 0.000 1.194 316 K HN 0.699 nan 8.250 nan 0.000 0.434 317 Q N 2.436 122.262 119.800 0.042 0.000 2.375 317 Q HA 0.445 4.785 4.340 -0.000 0.000 0.271 317 Q C -1.193 174.726 176.000 -0.136 0.000 1.074 317 Q CA -0.572 55.217 55.803 -0.025 0.000 0.808 317 Q CB 2.213 30.941 28.738 -0.018 0.000 1.327 317 Q HN 0.844 nan 8.270 nan 0.000 0.441 318 T N -1.299 113.094 114.554 -0.268 0.000 2.804 318 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 318 T C 0.736 175.332 174.700 -0.173 0.000 1.099 318 T CA -0.524 61.417 62.100 -0.264 0.000 1.011 318 T CB 0.628 69.221 68.868 -0.460 0.000 1.291 318 T HN 0.736 nan 8.240 nan 0.000 0.523 319 N N 0.212 118.848 118.700 -0.107 0.000 2.396 319 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 319 N C 0.449 175.952 175.510 -0.011 0.000 1.028 319 N CA 0.916 53.940 53.050 -0.043 0.000 0.893 319 N CB -0.317 38.156 38.487 -0.023 0.000 0.967 319 N HN 0.597 nan 8.380 nan 0.000 0.440 320 D N -0.709 119.674 120.400 -0.028 0.000 2.366 320 D HA 0.062 4.702 4.640 -0.000 0.000 0.205 320 D C -0.068 176.385 176.300 0.254 0.000 1.022 320 D CA 0.423 54.486 54.000 0.104 0.000 0.868 320 D CB 0.379 41.283 40.800 0.174 0.000 0.953 320 D HN 0.473 nan 8.370 nan 0.000 0.514 321 Y N -1.115 119.280 120.300 0.159 0.000 2.774 321 Y HA 0.424 4.974 4.550 -0.000 0.000 0.346 321 Y C -1.863 174.161 175.900 0.207 0.000 1.222 321 Y CA -1.964 56.234 58.100 0.164 0.000 1.088 321 Y CB 0.205 38.797 38.460 0.221 0.000 1.354 321 Y HN -0.113 nan 8.280 nan 0.000 0.455 322 Y N 0.327 120.745 120.300 0.197 0.000 2.562 322 Y HA 0.910 5.460 4.550 -0.000 0.000 0.345 322 Y C -1.806 174.162 175.900 0.114 0.000 1.045 322 Y CA -2.091 56.063 58.100 0.089 0.000 1.028 322 Y CB 1.777 40.242 38.460 0.009 0.000 1.297 322 Y HN 0.692 nan 8.280 nan 0.000 0.463 323 I N 3.663 124.331 120.570 0.163 0.000 2.509 323 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 323 I C -1.044 175.031 176.117 -0.071 0.000 1.020 323 I CA -0.990 60.245 61.300 -0.109 0.000 1.088 323 I CB 2.174 40.011 38.000 -0.271 0.000 1.267 323 I HN 0.549 nan 8.210 nan 0.000 0.430 324 L N 6.004 127.143 121.223 -0.141 0.000 2.313 324 L HA 0.475 4.815 4.340 -0.000 0.000 0.283 324 L C -1.145 175.638 176.870 -0.145 0.000 1.013 324 L CA -0.627 54.225 54.840 0.020 0.000 0.816 324 L CB 1.157 43.325 42.059 0.181 0.000 1.236 324 L HN 0.428 nan 8.230 nan 0.000 0.419 325 Y N 1.517 121.785 120.300 -0.054 0.000 2.361 325 Y HA 0.220 4.770 4.550 -0.000 0.000 0.332 325 Y C 0.711 176.244 175.900 -0.611 0.000 1.101 325 Y CA -0.538 57.420 58.100 -0.236 0.000 1.137 325 Y CB 1.166 39.506 38.460 -0.201 0.000 1.207 325 Y HN 0.499 nan 8.280 nan 0.000 0.463 326 N N 5.145 123.436 118.700 -0.682 0.000 2.452 326 N HA 0.017 4.757 4.740 -0.000 0.000 0.266 326 N C -1.778 173.337 175.510 -0.659 0.000 1.209 326 N CA -1.339 50.958 53.050 -1.255 0.000 0.929 326 N CB 1.009 39.080 38.487 -0.692 0.000 1.063 326 N HN 0.392 nan 8.380 nan 0.000 0.472 327 P HA -0.033 nan 4.420 nan 0.000 0.234 327 P C 0.337 177.383 177.300 -0.424 0.000 1.167 327 P CA 0.589 63.351 63.100 -0.563 0.000 0.763 327 P CB 0.270 31.455 31.700 -0.858 0.000 0.835 328 A N -0.812 121.843 122.820 -0.275 0.000 2.275 328 A HA 0.289 4.609 4.320 -0.000 0.000 0.212 328 A C 1.030 178.580 177.584 -0.056 0.000 1.201 328 A CA 0.195 52.198 52.037 -0.055 0.000 0.843 328 A CB -0.340 18.683 19.000 0.038 0.000 0.873 328 A HN 0.159 nan 8.150 nan 0.000 0.492 329 L N -0.653 120.506 121.223 -0.107 0.000 2.309 329 L HA 0.482 4.822 4.340 -0.000 0.000 0.261 329 L C -2.634 174.186 176.870 -0.085 0.000 1.021 329 L CA -2.446 52.352 54.840 -0.070 0.000 0.823 329 L CB 1.519 43.544 42.059 -0.056 0.000 1.366 329 L HN -0.098 nan 8.230 nan 0.000 0.423 330 P HA 0.183 nan 4.420 nan 0.000 0.274 330 P C -1.130 176.105 177.300 -0.108 0.000 1.237 330 P CA -0.605 62.448 63.100 -0.079 0.000 0.793 330 P CB 0.507 32.178 31.700 -0.049 0.000 0.977 331 R N 2.049 122.447 120.500 -0.171 0.000 2.235 331 R HA 0.121 4.461 4.340 -0.000 0.000 0.338 331 R C 0.280 176.476 176.300 -0.173 0.000 1.087 331 R CA -0.044 55.891 56.100 -0.274 0.000 0.948 331 R CB -0.089 29.902 30.300 -0.515 0.000 1.099 331 R HN 0.559 nan 8.270 nan 0.000 0.483 332 E N 5.149 125.297 120.200 -0.087 0.000 2.887 332 E HA 0.210 4.560 4.350 -0.000 0.000 0.206 332 E C -0.522 176.086 176.600 0.013 0.000 0.983 332 E CA -0.290 56.093 56.400 -0.028 0.000 1.141 332 E CB 0.412 30.119 29.700 0.011 0.000 1.061 332 E HN 0.396 nan 8.360 nan 0.000 0.468 333 I N 1.260 121.833 120.570 0.004 0.000 2.610 333 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 333 I C -1.501 174.661 176.117 0.076 0.000 1.163 333 I CA -0.981 60.332 61.300 0.022 0.000 1.044 333 I CB 2.220 40.120 38.000 -0.168 0.000 1.251 333 I HN -0.031 nan 8.210 nan 0.000 0.424 334 D N 5.202 125.677 120.400 0.124 0.000 2.185 334 D HA 0.650 5.290 4.640 -0.000 0.000 0.247 334 D C -1.230 175.193 176.300 0.206 0.000 1.027 334 D CA -0.201 53.902 54.000 0.172 0.000 0.861 334 D CB 2.220 43.118 40.800 0.163 0.000 1.202 334 D HN 0.110 nan 8.370 nan 0.000 0.453 335 V N 3.315 123.338 119.914 0.181 0.000 2.604 335 V HA 0.503 4.623 4.120 -0.000 0.000 0.305 335 V C -0.156 176.075 176.094 0.227 0.000 1.043 335 V CA -0.709 61.711 62.300 0.200 0.000 0.888 335 V CB 1.749 33.576 31.823 0.007 0.000 0.995 335 V HN 0.550 nan 8.190 nan 0.000 0.429 336 E N 2.378 122.732 120.200 0.257 0.000 2.343 336 E HA 0.502 4.852 4.350 -0.000 0.000 0.270 336 E C -1.507 175.181 176.600 0.148 0.000 0.895 336 E CA -1.110 55.424 56.400 0.223 0.000 0.767 336 E CB 3.008 32.836 29.700 0.214 0.000 1.248 336 E HN 0.481 nan 8.360 nan 0.000 0.440 337 L N 2.465 123.698 121.223 0.018 0.000 2.319 337 L HA 0.180 4.520 4.340 -0.000 0.000 0.280 337 L C 0.548 177.304 176.870 -0.191 0.000 1.099 337 L CA 0.594 55.228 54.840 -0.343 0.000 0.828 337 L CB 0.440 42.303 42.059 -0.328 0.000 1.150 337 L HN 0.644 nan 8.230 nan 0.000 0.442 338 H N 4.101 122.939 119.070 -0.387 0.000 2.379 338 H HA 0.420 4.976 4.556 -0.000 0.000 0.308 338 H C -0.413 174.760 175.328 -0.259 0.000 1.047 338 H CA 0.837 56.720 56.048 -0.275 0.000 1.371 338 H CB 0.665 30.271 29.762 -0.259 0.000 1.449 338 H HN 0.412 nan 8.280 nan 0.000 0.564 339 K N 0.128 120.235 120.400 -0.488 0.000 2.523 339 K HA 0.312 4.632 4.320 -0.000 0.000 0.257 339 K C -1.377 174.984 176.600 -0.397 0.000 0.932 339 K CA -0.613 55.397 56.287 -0.461 0.000 0.812 339 K CB 2.237 34.458 32.500 -0.465 0.000 1.326 339 K HN 0.116 nan 8.250 nan 0.000 0.433 340 S N 2.622 118.139 115.700 -0.305 0.000 2.498 340 S HA 0.630 5.100 4.470 -0.000 0.000 0.317 340 S C -0.885 173.607 174.600 -0.179 0.000 1.090 340 S CA -0.714 57.339 58.200 -0.245 0.000 1.089 340 S CB 0.206 63.292 63.200 -0.190 0.000 0.997 340 S HN 0.405 nan 8.310 nan 0.000 0.470 341 L N 4.335 125.463 121.223 -0.158 0.000 2.298 341 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 341 L C -0.465 176.423 176.870 0.029 0.000 1.013 341 L CA -1.006 53.746 54.840 -0.146 0.000 0.824 341 L CB 1.342 43.157 42.059 -0.407 0.000 1.221 341 L HN 0.479 nan 8.230 nan 0.000 0.418 342 D N 1.608 122.005 120.400 -0.006 0.000 2.389 342 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 342 D C -0.384 175.891 176.300 -0.041 0.000 1.128 342 D CA 0.224 54.250 54.000 0.043 0.000 0.884 342 D CB 0.972 41.777 40.800 0.008 0.000 1.194 342 D HN 0.404 nan 8.370 nan 0.000 0.441 343 H N -1.218 117.877 119.070 0.041 0.000 2.821 343 H HA 0.296 4.852 4.556 0.000 0.000 0.373 343 H C 0.629 175.980 175.328 0.039 0.000 1.165 343 H CA -0.653 55.425 56.048 0.050 0.000 1.154 343 H CB 1.598 31.394 29.762 0.057 0.000 1.765 343 H HN 0.179 nan 8.280 nan 0.000 0.549 344 T N -1.526 113.098 114.554 0.118 0.000 3.188 344 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 344 T C 0.158 174.911 174.700 0.087 0.000 1.077 344 T CA 0.177 62.322 62.100 0.076 0.000 0.967 344 T CB -0.387 68.499 68.868 0.029 0.000 1.006 344 T HN 0.525 nan 8.240 nan 0.000 0.552 345 S N -0.819 114.960 115.700 0.133 0.000 2.636 345 S HA 0.571 5.040 4.470 -0.000 0.000 0.268 345 S C -0.789 173.915 174.600 0.173 0.000 1.159 345 S CA -1.014 57.274 58.200 0.146 0.000 0.815 345 S CB 0.991 64.250 63.200 0.098 0.000 1.130 345 S HN 0.038 nan 8.310 nan 0.000 0.471 346 V N 1.629 121.673 119.914 0.216 0.000 2.617 346 V HA 0.133 4.253 4.120 -0.000 0.000 0.304 346 V C 0.011 176.166 176.094 0.101 0.000 1.040 346 V CA -0.058 62.324 62.300 0.137 0.000 1.149 346 V CB 0.780 32.667 31.823 0.107 0.000 0.914 346 V HN 0.663 nan 8.190 nan 0.000 0.487 347 V N 5.845 125.743 119.914 -0.027 0.000 2.372 347 V HA 0.056 4.176 4.120 -0.000 0.000 0.261 347 V C 0.929 176.999 176.094 -0.041 0.000 1.055 347 V CA -0.233 61.995 62.300 -0.120 0.000 0.930 347 V CB 0.538 32.175 31.823 -0.310 0.000 1.031 347 V HN 1.162 nan 8.190 nan 0.000 0.479 348 C N 3.230 122.544 119.300 0.025 0.000 2.468 348 C HA 0.135 4.595 4.460 -0.000 0.000 0.277 348 C C 1.121 176.133 174.990 0.038 0.000 1.400 348 C CA -0.098 58.947 59.018 0.045 0.000 1.770 348 C CB -1.255 26.541 27.740 0.095 0.000 1.905 348 C HN 0.993 nan 8.230 nan 0.000 0.519 349 C N -0.849 118.463 119.300 0.020 0.000 3.241 349 C HA 0.736 5.196 4.460 -0.000 0.000 0.348 349 C C -0.966 174.033 174.990 0.015 0.000 1.180 349 C CA -0.910 58.127 59.018 0.032 0.000 1.273 349 C CB 0.461 28.233 27.740 0.054 0.000 1.620 349 C HN 0.326 nan 8.230 nan 0.000 0.510 350 V N -0.665 119.266 119.914 0.027 0.000 2.841 350 V HA 0.929 5.049 4.120 -0.000 0.000 0.310 350 V C -1.013 175.097 176.094 0.027 0.000 1.090 350 V CA -0.430 61.870 62.300 -0.000 0.000 0.930 350 V CB 2.007 33.811 31.823 -0.033 0.000 1.014 350 V HN 1.175 nan 8.190 nan 0.000 0.425 351 K N 2.997 123.403 120.400 0.010 0.000 2.557 351 K HA 0.543 4.863 4.320 -0.000 0.000 0.257 351 K C -1.881 174.801 176.600 0.136 0.000 0.933 351 K CA -0.291 56.072 56.287 0.127 0.000 0.820 351 K CB 2.363 35.002 32.500 0.232 0.000 1.330 351 K HN 0.754 nan 8.250 nan 0.000 0.432 352 F N 0.982 121.101 119.950 0.281 0.000 2.378 352 F HA 0.245 4.771 4.527 -0.000 0.000 0.325 352 F C 1.481 177.311 175.800 0.050 0.000 1.097 352 F CA -0.088 58.019 58.000 0.179 0.000 1.079 352 F CB 1.219 40.282 39.000 0.106 0.000 1.240 352 F HN 0.427 nan 8.300 nan 0.000 0.519 353 S N 0.631 116.221 115.700 -0.184 0.000 2.600 353 S HA 0.082 4.552 4.470 -0.000 0.000 0.265 353 S C 0.805 175.359 174.600 -0.076 0.000 1.325 353 S CA -0.676 57.178 58.200 -0.578 0.000 1.002 353 S CB 0.636 63.321 63.200 -0.858 0.000 0.921 353 S HN 0.679 nan 8.310 nan 0.000 0.554 354 N N 1.667 120.344 118.700 -0.039 0.000 2.149 354 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 354 N C 1.107 176.620 175.510 0.006 0.000 1.019 354 N CA 1.772 54.837 53.050 0.024 0.000 0.857 354 N CB -0.422 38.082 38.487 0.028 0.000 0.997 354 N HN 0.884 nan 8.380 nan 0.000 0.426 355 D N -1.815 118.575 120.400 -0.017 0.000 2.355 355 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 355 D C 1.255 177.529 176.300 -0.043 0.000 1.004 355 D CA 0.819 54.807 54.000 -0.019 0.000 0.880 355 D CB -0.524 40.271 40.800 -0.008 0.000 0.911 355 D HN 0.214 nan 8.370 nan 0.000 0.528 356 G N 0.139 108.917 108.800 -0.037 0.000 2.162 356 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 356 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 356 G C 0.958 175.816 174.900 -0.070 0.000 0.976 356 G CA 0.375 45.433 45.100 -0.070 0.000 0.655 356 G HN 0.377 nan 8.290 nan 0.000 0.533 357 E N -1.081 119.047 120.200 -0.121 0.000 2.371 357 E HA 0.148 4.498 4.350 -0.000 0.000 0.194 357 E C 0.198 176.434 176.600 -0.607 0.000 1.012 357 E CA 0.713 56.899 56.400 -0.357 0.000 0.860 357 E CB 0.225 29.650 29.700 -0.458 0.000 0.811 357 E HN 0.674 nan 8.360 nan 0.000 0.502 358 Y N -0.561 119.746 120.300 0.012 0.000 2.545 358 Y HA 0.459 5.009 4.550 -0.000 0.000 0.348 358 Y C -0.443 175.534 175.900 0.127 0.000 1.002 358 Y CA -1.195 56.932 58.100 0.046 0.000 1.039 358 Y CB 1.628 40.047 38.460 -0.068 0.000 1.271 358 Y HN -0.192 nan 8.280 nan 0.000 0.467 359 L N 2.160 123.604 121.223 0.369 0.000 2.385 359 L HA 0.950 5.290 4.340 -0.000 0.000 0.273 359 L C -1.002 176.110 176.870 0.403 0.000 0.990 359 L CA -0.560 54.383 54.840 0.173 0.000 0.821 359 L CB 1.451 43.446 42.059 -0.106 0.000 1.279 359 L HN 0.714 nan 8.230 nan 0.000 0.412 360 A N 2.610 125.657 122.820 0.379 0.000 2.337 360 A HA 0.863 5.183 4.320 -0.000 0.000 0.329 360 A C -0.346 177.313 177.584 0.125 0.000 1.146 360 A CA 0.049 52.206 52.037 0.198 0.000 0.800 360 A CB 1.106 20.025 19.000 -0.135 0.000 1.220 360 A HN 0.798 nan 8.150 nan 0.000 0.472 361 T N -0.960 113.686 114.554 0.154 0.000 2.916 361 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 361 T C -0.108 174.639 174.700 0.079 0.000 1.055 361 T CA -0.186 61.986 62.100 0.120 0.000 1.009 361 T CB 1.882 70.876 68.868 0.211 0.000 1.118 361 T HN 1.505 nan 8.240 nan 0.000 0.497 362 G N -0.246 108.577 108.800 0.038 0.000 2.617 362 G HA2 0.653 4.613 3.960 -0.000 0.000 0.306 362 G HA3 0.653 4.613 3.960 -0.000 0.000 0.306 362 G C -0.170 174.765 174.900 0.058 0.000 1.360 362 G CA -0.417 44.707 45.100 0.040 0.000 0.983 362 G HN 1.424 nan 8.290 nan 0.000 0.496 363 C N 0.348 119.696 119.300 0.080 0.000 3.418 363 C HA 0.714 5.174 4.460 -0.000 0.000 0.354 363 C C 0.017 175.002 174.990 -0.008 0.000 3.807 363 C CA -1.185 57.898 59.018 0.109 0.000 1.406 363 C CB 0.823 28.643 27.740 0.134 0.000 4.287 363 C HN 0.600 nan 8.230 nan 0.000 0.497 364 N N 1.162 119.716 118.700 -0.243 0.000 2.452 364 N HA 0.240 4.980 4.740 -0.000 0.000 0.266 364 N C 0.520 175.849 175.510 -0.302 0.000 1.175 364 N CA 0.777 53.415 53.050 -0.685 0.000 0.945 364 N CB -0.225 37.710 38.487 -0.921 0.000 1.063 364 N HN 0.826 nan 8.380 nan 0.000 0.472 365 K N -0.747 119.514 120.400 -0.231 0.000 6.035 365 K HA -0.248 4.072 4.320 -0.000 0.000 0.451 365 K C 0.077 176.637 176.600 -0.066 0.000 0.399 365 K CA 2.094 58.315 56.287 -0.111 0.000 1.899 365 K CB -1.689 30.748 32.500 -0.105 0.000 0.814 365 K HN 0.768 nan 8.250 nan 0.000 0.694 366 T N -0.637 113.872 114.554 -0.075 0.000 2.925 366 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 366 T C -0.097 174.556 174.700 -0.078 0.000 1.021 366 T CA -0.602 61.447 62.100 -0.085 0.000 1.042 366 T CB 2.314 71.129 68.868 -0.088 0.000 1.037 366 T HN 0.074 nan 8.240 nan 0.000 0.481 367 T N 3.554 118.011 114.554 -0.162 0.000 2.829 367 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 367 T C -0.787 173.786 174.700 -0.212 0.000 0.999 367 T CA -0.869 61.132 62.100 -0.166 0.000 0.983 367 T CB 1.486 70.192 68.868 -0.269 0.000 0.968 367 T HN 0.793 nan 8.240 nan 0.000 0.446 368 Q N 1.327 121.056 119.800 -0.119 0.000 2.423 368 Q HA 0.718 5.058 4.340 -0.000 0.000 0.278 368 Q C -1.496 174.394 176.000 -0.184 0.000 1.097 368 Q CA -1.054 54.618 55.803 -0.218 0.000 0.809 368 Q CB 1.805 30.374 28.738 -0.282 0.000 1.391 368 Q HN 0.371 nan 8.270 nan 0.000 0.428 369 V N 2.184 121.920 119.914 -0.296 0.000 2.448 369 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 369 V C -1.253 174.727 176.094 -0.190 0.000 1.025 369 V CA -0.606 61.645 62.300 -0.082 0.000 0.859 369 V CB 0.753 32.555 31.823 -0.036 0.000 0.988 369 V HN 0.672 nan 8.190 nan 0.000 0.431 370 Y N 2.480 122.892 120.300 0.187 0.000 2.485 370 Y HA 0.626 5.176 4.550 0.000 0.000 0.345 370 Y C 0.342 176.383 175.900 0.235 0.000 0.998 370 Y CA -0.943 57.252 58.100 0.158 0.000 1.059 370 Y CB 1.652 40.166 38.460 0.088 0.000 1.234 370 Y HN 0.520 nan 8.280 nan 0.000 0.461 371 R N 1.208 121.896 120.500 0.314 0.000 2.265 371 R HA 0.354 4.694 4.340 -0.000 0.000 0.314 371 R C 0.130 176.487 176.300 0.096 0.000 1.053 371 R CA -0.085 56.086 56.100 0.118 0.000 0.931 371 R CB 0.702 31.044 30.300 0.071 0.000 1.024 371 R HN 0.775 nan 8.270 nan 0.000 0.457 372 V N 3.105 123.037 119.914 0.029 0.000 2.295 372 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 372 V C 2.244 178.421 176.094 0.138 0.000 1.049 372 V CA 2.305 64.674 62.300 0.115 0.000 1.024 372 V CB -0.533 31.359 31.823 0.116 0.000 0.648 372 V HN 1.002 nan 8.190 nan 0.000 0.447 373 S N 1.811 117.532 115.700 0.034 0.000 2.374 373 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 373 S C 1.451 176.157 174.600 0.176 0.000 1.037 373 S CA 1.828 60.060 58.200 0.054 0.000 1.024 373 S CB -0.439 62.748 63.200 -0.022 0.000 0.861 373 S HN 0.834 nan 8.310 nan 0.000 0.456 374 D N -0.911 119.550 120.400 0.102 0.000 2.527 374 D HA 0.253 4.893 4.640 -0.000 0.000 0.224 374 D C 1.205 177.499 176.300 -0.010 0.000 1.217 374 D CA 0.349 54.373 54.000 0.041 0.000 0.819 374 D CB -0.444 40.369 40.800 0.022 0.000 1.061 374 D HN 0.603 nan 8.370 nan 0.000 0.515 375 G N 1.214 110.031 108.800 0.030 0.000 2.187 375 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 375 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 375 G C 0.408 175.381 174.900 0.121 0.000 1.000 375 G CA 0.736 45.847 45.100 0.018 0.000 0.718 375 G HN 0.817 nan 8.290 nan 0.000 0.519 376 S N -0.830 114.943 115.700 0.121 0.000 2.576 376 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 376 S C 0.303 174.998 174.600 0.159 0.000 1.339 376 S CA -0.646 57.626 58.200 0.120 0.000 1.039 376 S CB 2.238 65.478 63.200 0.066 0.000 0.902 376 S HN 1.201 nan 8.310 nan 0.000 0.516 377 L N 4.283 125.550 121.223 0.074 0.000 2.369 377 L HA 0.280 4.620 4.340 -0.000 0.000 0.279 377 L C 0.654 177.462 176.870 -0.104 0.000 1.108 377 L CA 0.298 55.060 54.840 -0.130 0.000 0.852 377 L CB 0.457 42.416 42.059 -0.167 0.000 1.169 377 L HN 0.711 nan 8.230 nan 0.000 0.452 378 V N 4.678 124.520 119.914 -0.120 0.000 2.685 378 V HA 0.445 4.565 4.120 -0.000 0.000 0.244 378 V C 0.778 176.799 176.094 -0.122 0.000 1.054 378 V CA 0.903 63.169 62.300 -0.058 0.000 1.076 378 V CB -0.419 31.417 31.823 0.021 0.000 0.725 378 V HN 0.918 nan 8.190 nan 0.000 0.467 379 A N -0.061 122.638 122.820 -0.202 0.000 2.582 379 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 379 A C -0.784 176.629 177.584 -0.286 0.000 1.059 379 A CA -0.620 51.290 52.037 -0.212 0.000 0.705 379 A CB 1.340 20.228 19.000 -0.186 0.000 1.279 379 A HN 0.170 nan 8.150 nan 0.000 0.404 380 R N 2.209 122.552 120.500 -0.262 0.000 2.409 380 R HA 0.674 5.014 4.340 -0.000 0.000 0.313 380 R C -1.651 174.457 176.300 -0.319 0.000 0.953 380 R CA -0.514 55.419 56.100 -0.279 0.000 0.849 380 R CB 0.709 30.880 30.300 -0.214 0.000 1.171 380 R HN 0.688 nan 8.270 nan 0.000 0.458 381 L N 2.720 123.657 121.223 -0.476 0.000 2.295 381 L HA 0.514 4.854 4.340 -0.000 0.000 0.285 381 L C -0.126 176.421 176.870 -0.538 0.000 1.035 381 L CA -0.645 53.728 54.840 -0.778 0.000 0.806 381 L CB 1.881 42.983 42.059 -1.594 0.000 1.214 381 L HN 0.558 nan 8.230 nan 0.000 0.426 382 S N 1.262 116.807 115.700 -0.258 0.000 2.575 382 S HA 0.221 4.691 4.470 -0.000 0.000 0.278 382 S C -1.273 173.510 174.600 0.304 0.000 1.139 382 S CA -0.750 57.466 58.200 0.027 0.000 0.954 382 S CB 1.633 64.825 63.200 -0.013 0.000 1.054 382 S HN 0.651 nan 8.310 nan 0.000 0.483 383 D N 3.553 124.154 120.400 0.335 0.000 2.352 383 D HA 0.390 5.029 4.640 -0.000 0.000 0.245 383 D C 0.415 176.783 176.300 0.112 0.000 1.224 383 D CA 0.289 54.438 54.000 0.249 0.000 0.879 383 D CB 0.657 41.549 40.800 0.153 0.000 1.057 383 D HN 0.745 nan 8.370 nan 0.000 0.491 443 D N 1.196 121.613 120.400 0.029 0.000 2.399 443 D HA 0.466 5.106 4.640 -0.000 0.000 0.241 443 D C -0.032 176.281 176.300 0.021 0.000 1.133 443 D CA 0.295 54.300 54.000 0.008 0.000 0.890 443 D CB 1.529 42.414 40.800 0.142 0.000 1.201 443 D HN 0.481 nan 8.370 nan 0.000 0.432 444 L N 3.251 124.436 121.223 -0.063 0.000 2.492 444 L HA 0.213 4.553 4.340 -0.000 0.000 0.259 444 L C -1.638 175.205 176.870 -0.045 0.000 1.229 444 L CA -0.552 54.283 54.840 -0.009 0.000 0.903 444 L CB 0.185 42.233 42.059 -0.019 0.000 1.114 444 L HN 0.204 nan 8.230 nan 0.000 0.494 445 Y N 3.529 123.831 120.300 0.002 0.000 2.411 445 Y HA 0.322 4.872 4.550 0.000 0.000 0.333 445 Y C 0.716 176.611 175.900 -0.007 0.000 1.186 445 Y CA -0.101 58.002 58.100 0.005 0.000 1.381 445 Y CB 0.820 39.287 38.460 0.011 0.000 1.273 445 Y HN 0.249 nan 8.280 nan 0.000 0.546 446 I N 4.717 125.368 120.570 0.135 0.000 2.287 446 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 446 I C 0.862 177.036 176.117 0.095 0.000 1.069 446 I CA -0.447 60.900 61.300 0.078 0.000 1.237 446 I CB 0.996 39.022 38.000 0.043 0.000 1.418 446 I HN 0.666 nan 8.210 nan 0.000 0.481 447 R N 2.676 123.213 120.500 0.062 0.000 2.115 447 R HA 0.059 4.399 4.340 -0.000 0.000 0.226 447 R C 0.633 176.968 176.300 0.058 0.000 1.100 447 R CA 0.602 56.736 56.100 0.057 0.000 0.980 447 R CB 0.047 30.340 30.300 -0.011 0.000 0.875 447 R HN 0.577 nan 8.270 nan 0.000 0.445 448 S N -0.907 114.816 115.700 0.038 0.000 2.541 448 S HA 0.642 5.112 4.470 -0.000 0.000 0.271 448 S C -1.399 173.225 174.600 0.039 0.000 1.133 448 S CA -0.582 57.646 58.200 0.048 0.000 0.876 448 S CB 1.272 64.503 63.200 0.051 0.000 1.105 448 S HN 0.001 nan 8.310 nan 0.000 0.470 449 V N 0.463 120.405 119.914 0.046 0.000 3.078 449 V HA 0.977 5.097 4.120 -0.000 0.000 0.311 449 V C -0.750 175.385 176.094 0.070 0.000 1.138 449 V CA -0.708 61.606 62.300 0.024 0.000 1.007 449 V CB 1.072 32.872 31.823 -0.038 0.000 1.045 449 V HN 1.097 nan 8.190 nan 0.000 0.432 450 C N 3.301 122.650 119.300 0.081 0.000 3.046 450 C HA 0.699 5.159 4.460 -0.000 0.000 0.388 450 C C -0.871 174.264 174.990 0.241 0.000 1.041 450 C CA -0.538 58.614 59.018 0.222 0.000 1.241 450 C CB 0.629 28.570 27.740 0.336 0.000 1.638 450 C HN 0.884 nan 8.230 nan 0.000 0.539 451 F N 3.672 123.736 119.950 0.191 0.000 2.382 451 F HA 0.458 4.985 4.527 -0.000 0.000 0.331 451 F C 1.359 177.036 175.800 -0.204 0.000 1.121 451 F CA 0.394 58.436 58.000 0.069 0.000 1.183 451 F CB 1.210 40.242 39.000 0.055 0.000 1.207 451 F HN 0.704 nan 8.300 nan 0.000 0.555 452 S N 1.968 117.505 115.700 -0.271 0.000 2.603 452 S HA 0.230 4.700 4.470 -0.000 0.000 0.268 452 S C -2.007 172.437 174.600 -0.260 0.000 1.317 452 S CA -1.082 56.565 58.200 -0.921 0.000 1.012 452 S CB 1.101 64.043 63.200 -0.431 0.000 0.926 452 S HN 0.377 nan 8.310 nan 0.000 0.539 453 P HA -0.156 nan 4.420 nan 0.000 0.217 453 P C 0.730 178.032 177.300 0.002 0.000 1.151 453 P CA 1.618 64.705 63.100 -0.021 0.000 0.849 453 P CB -0.156 31.562 31.700 0.029 0.000 0.787 454 D N -2.224 118.179 120.400 0.005 0.000 2.340 454 D HA 0.085 4.725 4.640 -0.000 0.000 0.220 454 D C 1.373 177.665 176.300 -0.014 0.000 1.039 454 D CA 0.558 54.563 54.000 0.009 0.000 0.866 454 D CB -1.125 39.691 40.800 0.026 0.000 0.913 454 D HN 0.197 nan 8.370 nan 0.000 0.523 455 G N -0.286 108.515 108.800 0.002 0.000 2.175 455 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.265 455 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.265 455 G C 1.226 176.110 174.900 -0.027 0.000 0.979 455 G CA 1.009 46.118 45.100 0.015 0.000 0.663 455 G HN 0.831 nan 8.290 nan 0.000 0.533 456 K N -1.228 119.084 120.400 -0.145 0.000 2.262 456 K HA 0.663 4.983 4.320 -0.000 0.000 0.200 456 K C 0.665 176.919 176.600 -0.577 0.000 1.049 456 K CA 1.225 57.252 56.287 -0.433 0.000 0.979 456 K CB 0.062 32.156 32.500 -0.677 0.000 0.773 456 K HN 0.513 nan 8.250 nan 0.000 0.474 457 F N -1.236 118.758 119.950 0.073 0.000 2.556 457 F HA 0.672 5.199 4.527 0.000 0.000 0.327 457 F C -0.322 175.529 175.800 0.085 0.000 1.059 457 F CA -2.000 56.056 58.000 0.094 0.000 0.953 457 F CB 1.982 41.051 39.000 0.116 0.000 1.227 457 F HN -0.050 nan 8.300 nan 0.000 0.478 458 L N 2.138 123.539 121.223 0.297 0.000 2.404 458 L HA 0.824 5.164 4.340 -0.000 0.000 0.272 458 L C -0.822 176.190 176.870 0.237 0.000 0.980 458 L CA -0.612 54.280 54.840 0.086 0.000 0.836 458 L CB 1.112 43.067 42.059 -0.175 0.000 1.238 458 L HN 0.691 nan 8.230 nan 0.000 0.408 459 A N 2.896 125.868 122.820 0.253 0.000 2.301 459 A HA 0.812 5.132 4.320 -0.000 0.000 0.312 459 A C -0.139 177.508 177.584 0.104 0.000 1.182 459 A CA 0.087 52.229 52.037 0.174 0.000 0.826 459 A CB 0.573 19.626 19.000 0.088 0.000 1.134 459 A HN 0.774 nan 8.150 nan 0.000 0.501 460 T N -0.598 114.015 114.554 0.097 0.000 2.893 460 T HA 0.739 5.089 4.350 -0.000 0.000 0.291 460 T C -0.132 174.578 174.700 0.017 0.000 1.028 460 T CA -0.130 62.012 62.100 0.069 0.000 0.995 460 T CB 1.837 70.783 68.868 0.130 0.000 1.051 460 T HN 1.293 nan 8.240 nan 0.000 0.470 461 G N 0.436 109.236 108.800 0.000 0.000 2.557 461 G HA2 0.714 4.674 3.960 -0.000 0.000 0.310 461 G HA3 0.714 4.674 3.960 -0.000 0.000 0.310 461 G C -0.527 174.353 174.900 -0.033 0.000 1.328 461 G CA -0.643 44.434 45.100 -0.038 0.000 0.945 461 G HN 1.108 nan 8.290 nan 0.000 0.494 462 A N 1.865 124.662 122.820 -0.039 0.000 2.347 462 A HA 0.741 5.061 4.320 -0.000 0.000 0.301 462 A C 0.717 178.265 177.584 -0.061 0.000 1.163 462 A CA -0.629 51.394 52.037 -0.024 0.000 0.860 462 A CB 1.071 20.076 19.000 0.007 0.000 1.367 462 A HN 0.601 nan 8.150 nan 0.000 0.461 463 E N 0.089 120.270 120.200 -0.031 0.000 2.482 463 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 463 E C -0.096 176.485 176.600 -0.031 0.000 1.047 463 E CA 0.833 57.205 56.400 -0.048 0.000 0.869 463 E CB -0.007 29.699 29.700 0.010 0.000 0.836 463 E HN 0.694 nan 8.360 nan 0.000 0.520 464 D N 0.260 120.648 120.400 -0.020 0.000 2.319 464 D HA -0.035 4.605 4.640 -0.000 0.000 0.230 464 D C 0.261 176.551 176.300 -0.017 0.000 1.094 464 D CA -0.138 53.854 54.000 -0.013 0.000 0.856 464 D CB -0.068 40.727 40.800 -0.009 0.000 0.915 464 D HN -0.019 nan 8.370 nan 0.000 0.517 465 R N -1.733 118.749 120.500 -0.030 0.000 3.954 465 R HA -0.140 4.200 4.340 -0.000 0.000 0.422 465 R C -0.403 175.901 176.300 0.007 0.000 1.091 465 R CA 0.640 56.738 56.100 -0.004 0.000 1.168 465 R CB -2.095 28.222 30.300 0.029 0.000 1.752 465 R HN 0.315 nan 8.270 nan 0.000 0.547 466 L N 1.070 122.273 121.223 -0.033 0.000 2.334 466 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 466 L C 0.412 177.220 176.870 -0.104 0.000 1.036 466 L CA -0.943 53.855 54.840 -0.071 0.000 0.807 466 L CB 1.472 43.486 42.059 -0.075 0.000 1.231 466 L HN -0.015 nan 8.230 nan 0.000 0.438 467 I N 2.581 123.036 120.570 -0.191 0.000 2.362 467 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 467 I C -0.275 175.705 176.117 -0.228 0.000 0.994 467 I CA -0.439 60.724 61.300 -0.229 0.000 1.158 467 I CB 1.326 39.076 38.000 -0.416 0.000 1.315 467 I HN 0.520 nan 8.210 nan 0.000 0.451 468 R N 6.598 127.014 120.500 -0.139 0.000 2.514 468 R HA 0.620 4.960 4.340 -0.000 0.000 0.301 468 R C -0.984 175.254 176.300 -0.103 0.000 0.962 468 R CA -0.887 55.106 56.100 -0.178 0.000 0.882 468 R CB 2.203 32.394 30.300 -0.181 0.000 1.143 468 R HN 0.429 nan 8.270 nan 0.000 0.452 469 I N 2.917 123.384 120.570 -0.173 0.000 2.330 469 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 469 I C -0.579 175.538 176.117 -0.000 0.000 1.001 469 I CA -0.765 60.520 61.300 -0.026 0.000 1.193 469 I CB 0.780 38.721 38.000 -0.100 0.000 1.345 469 I HN 0.491 nan 8.210 nan 0.000 0.461 470 W N 4.355 125.706 121.300 0.084 0.000 2.438 470 W HA 0.288 4.948 4.660 -0.000 0.000 0.324 470 W C 0.572 177.235 176.519 0.241 0.000 1.119 470 W CA -0.343 57.063 57.345 0.103 0.000 1.221 470 W CB 0.752 30.226 29.460 0.022 0.000 1.253 470 W HN 0.364 nan 8.180 nan 0.000 0.555 471 D N 3.593 124.269 120.400 0.461 0.000 2.380 471 D HA 0.126 4.766 4.640 -0.000 0.000 0.230 471 D C 0.982 177.383 176.300 0.168 0.000 1.154 471 D CA 0.029 54.213 54.000 0.307 0.000 0.859 471 D CB 0.760 41.715 40.800 0.259 0.000 1.045 471 D HN 0.413 nan 8.370 nan 0.000 0.495 472 I N 2.774 123.363 120.570 0.031 0.000 2.179 472 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 472 I C 2.289 178.381 176.117 -0.042 0.000 1.088 472 I CA 0.652 61.939 61.300 -0.022 0.000 1.357 472 I CB -0.089 37.860 38.000 -0.086 0.000 1.051 472 I HN 0.489 nan 8.210 nan 0.000 0.409 473 E N 1.341 121.498 120.200 -0.073 0.000 2.013 473 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 473 E C 1.566 178.159 176.600 -0.012 0.000 1.018 473 E CA 1.624 57.990 56.400 -0.057 0.000 0.834 473 E CB -0.195 29.463 29.700 -0.070 0.000 0.770 473 E HN 0.507 nan 8.360 nan 0.000 0.459 474 N N -0.092 118.619 118.700 0.019 0.000 2.521 474 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 474 N C 0.596 176.158 175.510 0.087 0.000 1.146 474 N CA 1.064 54.142 53.050 0.047 0.000 0.893 474 N CB -0.244 38.276 38.487 0.055 0.000 0.975 474 N HN 0.202 nan 8.380 nan 0.000 0.451 475 R N -0.769 119.798 120.500 0.112 0.000 3.322 475 R HA -0.143 4.197 4.340 -0.000 0.000 0.253 475 R C 0.286 176.796 176.300 0.349 0.000 0.987 475 R CA 1.714 57.925 56.100 0.184 0.000 0.666 475 R CB -3.098 27.249 30.300 0.079 0.000 1.072 475 R HN 0.765 nan 8.270 nan 0.000 0.447 476 K N 0.160 120.767 120.400 0.345 0.000 2.469 476 K HA 0.857 5.177 4.320 -0.000 0.000 0.254 476 K C -0.208 176.371 176.600 -0.036 0.000 0.939 476 K CA -0.112 56.274 56.287 0.164 0.000 0.812 476 K CB 1.369 33.910 32.500 0.068 0.000 1.301 476 K HN 0.739 nan 8.250 nan 0.000 0.433 477 I N 2.687 122.980 120.570 -0.462 0.000 2.396 477 I HA 0.119 4.289 4.170 -0.000 0.000 0.289 477 I C 1.533 177.479 176.117 -0.285 0.000 1.056 477 I CA -0.335 60.582 61.300 -0.639 0.000 1.365 477 I CB 1.579 39.065 38.000 -0.856 0.000 1.407 477 I HN 0.596 nan 8.210 nan 0.000 0.509 478 V N 3.758 123.561 119.914 -0.185 0.000 3.660 478 V HA 0.383 4.503 4.120 -0.000 0.000 0.276 478 V C 0.355 176.353 176.094 -0.160 0.000 1.317 478 V CA 0.070 62.300 62.300 -0.118 0.000 1.097 478 V CB 0.084 31.886 31.823 -0.034 0.000 0.863 478 V HN 0.793 nan 8.190 nan 0.000 0.438 479 M N 0.571 120.047 119.600 -0.207 0.000 2.449 479 M HA 0.538 5.017 4.480 -0.000 0.000 0.291 479 M C -2.580 173.581 176.300 -0.233 0.000 1.148 479 M CA -0.422 54.759 55.300 -0.199 0.000 0.925 479 M CB 2.628 35.112 32.600 -0.193 0.000 1.767 479 M HN 0.084 nan 8.290 nan 0.000 0.503 480 I N 5.150 125.592 120.570 -0.213 0.000 2.436 480 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 480 I C -1.176 174.794 176.117 -0.246 0.000 1.010 480 I CA -0.775 60.388 61.300 -0.228 0.000 1.098 480 I CB 2.002 39.889 38.000 -0.188 0.000 1.266 480 I HN 0.597 nan 8.210 nan 0.000 0.434 481 L N 6.470 127.475 121.223 -0.364 0.000 2.280 481 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 481 L C -0.309 176.303 176.870 -0.431 0.000 1.023 481 L CA -0.312 54.195 54.840 -0.554 0.000 0.819 481 L CB 1.371 42.722 42.059 -1.180 0.000 1.212 481 L HN 0.594 nan 8.230 nan 0.000 0.420 482 Q N 1.693 121.390 119.800 -0.170 0.000 2.342 482 Q HA 0.648 4.988 4.340 -0.000 0.000 0.267 482 Q C 0.308 176.414 176.000 0.177 0.000 1.038 482 Q CA 0.185 55.981 55.803 -0.011 0.000 0.832 482 Q CB 2.163 30.892 28.738 -0.015 0.000 1.323 482 Q HN 0.799 nan 8.270 nan 0.000 0.448 483 G N 1.836 110.735 108.800 0.165 0.000 3.617 483 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 483 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 483 G C -0.288 174.655 174.900 0.072 0.000 0.967 483 G CA -0.539 44.641 45.100 0.134 0.000 0.878 483 G HN 0.633 nan 8.290 nan 0.000 0.439 484 H N 1.290 120.470 119.070 0.184 0.000 2.852 484 H HA 0.301 4.857 4.556 -0.000 0.000 0.362 484 H C 0.489 175.846 175.328 0.048 0.000 1.122 484 H CA 0.776 56.888 56.048 0.107 0.000 1.419 484 H CB 1.025 30.851 29.762 0.107 0.000 1.401 484 H HN 0.428 nan 8.280 nan 0.000 0.609 485 E N 1.186 121.500 120.200 0.189 0.000 2.558 485 E HA 0.109 4.459 4.350 -0.000 0.000 0.205 485 E C 0.146 176.785 176.600 0.064 0.000 1.006 485 E CA -0.085 56.373 56.400 0.095 0.000 0.961 485 E CB 0.975 30.716 29.700 0.067 0.000 1.044 485 E HN 0.420 nan 8.360 nan 0.000 0.465 486 Q N 0.263 120.093 119.800 0.050 0.000 2.832 486 Q HA 0.125 4.465 4.340 -0.000 0.000 0.322 486 Q C -1.507 174.428 176.000 -0.108 0.000 0.842 486 Q CA -0.599 55.198 55.803 -0.009 0.000 0.780 486 Q CB 1.351 30.101 28.738 0.020 0.000 1.411 486 Q HN 0.042 nan 8.270 nan 0.000 0.490 487 D N 1.279 121.555 120.400 -0.207 0.000 2.506 487 D HA 0.118 4.758 4.640 -0.000 0.000 0.234 487 D C -0.023 175.920 176.300 -0.595 0.000 1.143 487 D CA 0.723 54.465 54.000 -0.429 0.000 0.871 487 D CB 0.369 40.772 40.800 -0.663 0.000 1.190 487 D HN 0.270 nan 8.370 nan 0.000 0.459 488 I N 2.582 122.859 120.570 -0.489 0.000 2.297 488 I HA 0.033 4.203 4.170 -0.000 0.000 0.291 488 I C 0.519 176.406 176.117 -0.383 0.000 1.033 488 I CA -0.404 60.652 61.300 -0.406 0.000 1.253 488 I CB 0.455 38.310 38.000 -0.242 0.000 1.396 488 I HN 0.385 nan 8.210 nan 0.000 0.476 489 Y N 3.137 123.371 120.300 -0.111 0.000 2.510 489 Y HA 0.164 4.714 4.550 0.000 0.000 0.273 489 Y C 1.287 177.155 175.900 -0.053 0.000 1.119 489 Y CA 0.021 58.071 58.100 -0.084 0.000 1.286 489 Y CB 0.551 38.935 38.460 -0.126 0.000 1.061 489 Y HN 0.543 nan 8.280 nan 0.000 0.542 490 S N -0.172 115.575 115.700 0.080 0.000 2.543 490 S HA 0.669 5.139 4.470 -0.000 0.000 0.274 490 S C -1.681 172.961 174.600 0.070 0.000 1.149 490 S CA -0.680 57.567 58.200 0.077 0.000 0.866 490 S CB 0.597 63.846 63.200 0.082 0.000 1.111 490 S HN 0.074 nan 8.310 nan 0.000 0.457 491 L N 2.492 123.763 121.223 0.079 0.000 2.424 491 L HA 0.742 5.082 4.340 -0.000 0.000 0.258 491 L C -1.628 175.305 176.870 0.106 0.000 0.995 491 L CA -0.822 54.065 54.840 0.079 0.000 0.821 491 L CB 2.413 44.496 42.059 0.039 0.000 1.383 491 L HN 0.647 nan 8.230 nan 0.000 0.410 492 D N -0.111 120.350 120.400 0.102 0.000 2.836 492 D HA 0.307 4.947 4.640 -0.000 0.000 0.215 492 D C -1.592 174.790 176.300 0.136 0.000 1.255 492 D CA -0.289 53.797 54.000 0.143 0.000 0.822 492 D CB 1.537 42.406 40.800 0.115 0.000 1.656 492 D HN 0.162 nan 8.370 nan 0.000 0.511 493 Y N 1.443 121.831 120.300 0.145 0.000 2.301 493 Y HA 0.421 4.971 4.550 -0.000 0.000 0.328 493 Y C 0.531 176.526 175.900 0.159 0.000 1.242 493 Y CA -0.127 58.095 58.100 0.202 0.000 1.323 493 Y CB 0.678 39.258 38.460 0.201 0.000 1.266 493 Y HN 0.241 nan 8.280 nan 0.000 0.527 494 F N 3.421 123.533 119.950 0.270 0.000 2.389 494 F HA 0.224 4.751 4.527 -0.000 0.000 0.337 494 F C -1.202 174.706 175.800 0.181 0.000 1.112 494 F CA -2.019 56.084 58.000 0.171 0.000 1.192 494 F CB 0.581 39.653 39.000 0.118 0.000 1.185 494 F HN 0.419 nan 8.300 nan 0.000 0.552 495 P HA -0.200 nan 4.420 nan 0.000 0.217 495 P C 1.410 178.815 177.300 0.176 0.000 1.148 495 P CA 1.928 65.132 63.100 0.173 0.000 0.828 495 P CB -0.012 31.753 31.700 0.109 0.000 0.783 496 S N -1.861 113.964 115.700 0.209 0.000 2.515 496 S HA 0.093 4.563 4.470 -0.000 0.000 0.231 496 S C 1.853 176.551 174.600 0.162 0.000 0.987 496 S CA 0.836 59.127 58.200 0.152 0.000 0.936 496 S CB -1.449 61.823 63.200 0.120 0.000 0.766 496 S HN 0.306 nan 8.310 nan 0.000 0.528 497 G N 2.042 110.987 108.800 0.241 0.000 2.184 497 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 497 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 497 G C 0.247 175.305 174.900 0.264 0.000 0.975 497 G CA 0.607 45.867 45.100 0.266 0.000 0.642 497 G HN 0.816 nan 8.290 nan 0.000 0.536 498 D N -0.623 119.882 120.400 0.176 0.000 2.395 498 D HA 0.364 5.003 4.640 -0.000 0.000 0.213 498 D C 0.766 177.089 176.300 0.038 0.000 1.110 498 D CA 0.160 54.215 54.000 0.091 0.000 0.835 498 D CB 0.442 41.262 40.800 0.033 0.000 0.965 498 D HN 0.427 nan 8.370 nan 0.000 0.505 499 K N -0.210 120.231 120.400 0.068 0.000 2.477 499 K HA 0.632 4.952 4.320 -0.000 0.000 0.255 499 K C -1.863 174.851 176.600 0.190 0.000 0.952 499 K CA -1.112 55.152 56.287 -0.038 0.000 0.826 499 K CB 2.752 34.923 32.500 -0.549 0.000 1.331 499 K HN -0.033 nan 8.250 nan 0.000 0.437 500 L N 1.374 122.709 121.223 0.188 0.000 2.422 500 L HA 0.577 4.917 4.340 -0.000 0.000 0.264 500 L C -1.666 175.444 176.870 0.399 0.000 0.984 500 L CA -0.781 54.163 54.840 0.173 0.000 0.819 500 L CB 2.102 44.070 42.059 -0.152 0.000 1.330 500 L HN 0.429 nan 8.230 nan 0.000 0.410 501 V N 3.959 124.080 119.914 0.346 0.000 2.513 501 V HA 0.908 5.028 4.120 -0.000 0.000 0.299 501 V C -0.585 175.670 176.094 0.268 0.000 1.035 501 V CA 0.337 62.833 62.300 0.327 0.000 0.889 501 V CB 2.093 34.062 31.823 0.244 0.000 0.988 501 V HN 1.022 nan 8.190 nan 0.000 0.440 502 S N 4.228 120.131 115.700 0.338 0.000 2.570 502 S HA 0.912 5.382 4.470 -0.000 0.000 0.286 502 S C -0.316 174.419 174.600 0.226 0.000 1.099 502 S CA -0.255 58.131 58.200 0.310 0.000 0.913 502 S CB 1.834 65.348 63.200 0.523 0.000 1.085 502 S HN 1.417 nan 8.310 nan 0.000 0.480 503 G N 0.070 108.928 108.800 0.097 0.000 2.530 503 G HA2 0.629 4.589 3.960 -0.000 0.000 0.316 503 G HA3 0.629 4.589 3.960 -0.000 0.000 0.316 503 G C -0.950 173.917 174.900 -0.055 0.000 1.298 503 G CA -0.637 44.495 45.100 0.054 0.000 0.948 503 G HN 0.924 nan 8.290 nan 0.000 0.486 504 S N 0.194 115.855 115.700 -0.065 0.000 2.627 504 S HA 0.643 5.113 4.470 -0.000 0.000 0.283 504 S C 1.343 176.010 174.600 0.112 0.000 1.127 504 S CA 0.219 58.358 58.200 -0.102 0.000 0.863 504 S CB 1.556 64.482 63.200 -0.457 0.000 1.121 504 S HN 1.062 nan 8.310 nan 0.000 0.479 505 G N 0.981 109.903 108.800 0.203 0.000 2.625 505 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.214 505 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.214 505 G C 0.612 175.578 174.900 0.110 0.000 1.132 505 G CA 0.858 46.108 45.100 0.250 0.000 0.782 505 G HN 0.866 nan 8.290 nan 0.000 0.538 506 D N -0.588 119.863 120.400 0.084 0.000 2.324 506 D HA 0.018 4.658 4.640 -0.000 0.000 0.235 506 D C 1.203 177.549 176.300 0.076 0.000 1.095 506 D CA -0.532 53.518 54.000 0.084 0.000 0.871 506 D CB -0.314 40.556 40.800 0.116 0.000 0.906 506 D HN 0.297 nan 8.370 nan 0.000 0.522 507 R N -1.580 118.961 120.500 0.069 0.000 3.936 507 R HA -0.141 4.199 4.340 -0.000 0.000 0.366 507 R C -0.249 176.084 176.300 0.055 0.000 1.158 507 R CA 1.277 57.410 56.100 0.055 0.000 0.969 507 R CB -2.968 27.356 30.300 0.041 0.000 1.504 507 R HN 0.575 nan 8.270 nan 0.000 0.538 508 T N -3.681 110.920 114.554 0.078 0.000 2.916 508 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 508 T C -0.125 174.618 174.700 0.073 0.000 1.055 508 T CA -0.853 61.276 62.100 0.049 0.000 1.009 508 T CB 2.739 71.629 68.868 0.038 0.000 1.118 508 T HN -0.056 nan 8.240 nan 0.000 0.497 509 V N 2.130 122.009 119.914 -0.058 0.000 2.448 509 V HA 0.611 4.731 4.120 -0.000 0.000 0.295 509 V C -0.136 175.867 176.094 -0.152 0.000 1.025 509 V CA -0.848 61.404 62.300 -0.080 0.000 0.859 509 V CB 1.502 33.152 31.823 -0.287 0.000 0.988 509 V HN 0.860 nan 8.190 nan 0.000 0.431 510 R N 4.631 125.091 120.500 -0.067 0.000 2.670 510 R HA 0.703 5.043 4.340 -0.000 0.000 0.289 510 R C -1.298 174.806 176.300 -0.326 0.000 0.965 510 R CA -0.792 55.097 56.100 -0.351 0.000 0.899 510 R CB 2.698 32.581 30.300 -0.694 0.000 1.173 510 R HN 0.556 nan 8.270 nan 0.000 0.456 511 I N 1.969 122.279 120.570 -0.434 0.000 2.354 511 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 511 I C -0.879 174.998 176.117 -0.400 0.000 0.989 511 I CA -0.556 60.609 61.300 -0.224 0.000 1.188 511 I CB 0.977 38.895 38.000 -0.136 0.000 1.342 511 I HN 0.360 nan 8.210 nan 0.000 0.457 512 W N 4.688 125.939 121.300 -0.081 0.000 2.520 512 W HA 0.329 4.989 4.660 0.000 0.000 0.323 512 W C 0.022 176.463 176.519 -0.130 0.000 1.062 512 W CA -0.603 56.677 57.345 -0.108 0.000 1.215 512 W CB 0.758 30.159 29.460 -0.099 0.000 1.340 512 W HN 0.320 nan 8.180 nan 0.000 0.516 513 D N 3.328 123.782 120.400 0.091 0.000 2.380 513 D HA 0.130 4.770 4.640 -0.000 0.000 0.230 513 D C 0.739 177.057 176.300 0.029 0.000 1.154 513 D CA 0.005 54.008 54.000 0.005 0.000 0.859 513 D CB 1.031 41.812 40.800 -0.032 0.000 1.045 513 D HN 0.479 nan 8.370 nan 0.000 0.495 514 L N 3.245 124.474 121.223 0.010 0.000 2.465 514 L HA -0.097 4.243 4.340 -0.000 0.000 0.224 514 L C 2.850 179.699 176.870 -0.034 0.000 1.145 514 L CA 0.511 55.341 54.840 -0.018 0.000 0.834 514 L CB -0.370 41.682 42.059 -0.012 0.000 0.944 514 L HN 0.331 nan 8.230 nan 0.000 0.451 515 R N 0.455 120.941 120.500 -0.023 0.000 2.075 515 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 515 R C 2.261 178.545 176.300 -0.027 0.000 1.114 515 R CA 1.727 57.812 56.100 -0.026 0.000 0.972 515 R CB -1.601 28.686 30.300 -0.021 0.000 0.869 515 R HN 0.524 nan 8.270 nan 0.000 0.437 516 T N -4.724 109.817 114.554 -0.021 0.000 3.022 516 T HA 0.349 4.699 4.350 -0.000 0.000 0.250 516 T C 1.712 176.406 174.700 -0.011 0.000 1.060 516 T CA 1.129 63.218 62.100 -0.018 0.000 1.013 516 T CB 0.428 69.284 68.868 -0.019 0.000 0.982 516 T HN 1.489 nan 8.240 nan 0.000 0.508 517 G N 0.147 108.946 108.800 -0.002 0.000 2.153 517 G HA2 0.030 3.990 3.960 -0.000 0.000 0.252 517 G HA3 0.030 3.990 3.960 -0.000 0.000 0.252 517 G C 0.032 174.980 174.900 0.079 0.000 0.994 517 G CA 0.633 45.737 45.100 0.008 0.000 0.698 517 G HN 1.194 nan 8.290 nan 0.000 0.521 518 Q N -1.290 118.567 119.800 0.095 0.000 2.297 518 Q HA 0.709 5.049 4.340 -0.000 0.000 0.268 518 Q C 0.633 176.704 176.000 0.118 0.000 1.045 518 Q CA -0.161 55.709 55.803 0.112 0.000 0.861 518 Q CB 1.384 30.131 28.738 0.015 0.000 1.344 518 Q HN 1.617 nan 8.270 nan 0.000 0.452 519 C N 1.137 120.416 119.300 -0.035 0.000 2.540 519 C HA 0.634 5.094 4.460 -0.000 0.000 0.377 519 C C 1.808 176.595 174.990 -0.339 0.000 1.274 519 C CA 0.503 59.228 59.018 -0.489 0.000 1.718 519 C CB -1.124 26.114 27.740 -0.837 0.000 2.391 519 C HN 1.082 nan 8.230 nan 0.000 0.565 520 S N 4.133 119.644 115.700 -0.313 0.000 2.425 520 S HA 0.322 4.792 4.470 -0.000 0.000 0.225 520 S C 0.240 174.687 174.600 -0.254 0.000 1.024 520 S CA 0.816 58.878 58.200 -0.230 0.000 0.951 520 S CB 0.025 63.114 63.200 -0.186 0.000 0.796 520 S HN 0.827 nan 8.310 nan 0.000 0.498 521 L N 0.731 121.755 121.223 -0.332 0.000 2.505 521 L HA 0.580 4.920 4.340 -0.000 0.000 0.259 521 L C -1.674 174.971 176.870 -0.374 0.000 0.952 521 L CA 0.012 54.668 54.840 -0.305 0.000 0.840 521 L CB 2.279 44.188 42.059 -0.249 0.000 1.358 521 L HN -0.109 nan 8.230 nan 0.000 0.409 522 T N 5.472 119.829 114.554 -0.327 0.000 2.847 522 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 522 T C -0.657 173.868 174.700 -0.292 0.000 0.998 522 T CA -0.273 61.634 62.100 -0.322 0.000 0.967 522 T CB 0.739 69.438 68.868 -0.281 0.000 0.954 522 T HN 0.420 nan 8.240 nan 0.000 0.441 523 L N 2.600 123.616 121.223 -0.344 0.000 2.296 523 L HA 0.653 4.993 4.340 -0.000 0.000 0.286 523 L C 0.420 177.160 176.870 -0.217 0.000 1.023 523 L CA -0.702 53.910 54.840 -0.381 0.000 0.812 523 L CB 1.635 43.204 42.059 -0.816 0.000 1.223 523 L HN 0.525 nan 8.230 nan 0.000 0.421 524 S N 4.173 119.811 115.700 -0.103 0.000 2.454 524 S HA 0.789 5.259 4.470 -0.000 0.000 0.306 524 S C -0.383 174.248 174.600 0.052 0.000 1.100 524 S CA -0.624 57.560 58.200 -0.025 0.000 1.087 524 S CB 0.893 64.075 63.200 -0.030 0.000 1.019 524 S HN 0.515 nan 8.310 nan 0.000 0.480 525 I N 0.829 121.443 120.570 0.074 0.000 3.516 525 I HA 0.853 5.023 4.170 -0.000 0.000 0.297 525 I C 1.008 177.159 176.117 0.057 0.000 1.139 525 I CA -0.945 60.416 61.300 0.102 0.000 1.020 525 I CB 0.699 38.794 38.000 0.159 0.000 1.341 525 I HN 0.551 nan 8.210 nan 0.000 0.490 526 E N 0.247 120.474 120.200 0.045 0.000 2.230 526 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 526 E C 0.319 176.931 176.600 0.020 0.000 0.987 526 E CA 1.143 57.558 56.400 0.026 0.000 0.841 526 E CB -0.183 29.527 29.700 0.017 0.000 0.783 526 E HN 0.767 nan 8.360 nan 0.000 0.481 527 D N -2.525 117.887 120.400 0.019 0.000 2.585 527 D HA 0.506 5.146 4.640 -0.000 0.000 0.254 527 D C 0.130 176.433 176.300 0.006 0.000 1.067 527 D CA 0.031 54.035 54.000 0.006 0.000 1.090 527 D CB 1.664 42.458 40.800 -0.009 0.000 1.408 527 D HN 0.218 nan 8.370 nan 0.000 0.554 528 G N -0.264 108.528 108.800 -0.015 0.000 2.491 528 G HA2 0.387 4.347 3.960 -0.000 0.000 0.238 528 G HA3 0.387 4.347 3.960 -0.000 0.000 0.238 528 G C -0.256 174.611 174.900 -0.055 0.000 1.277 528 G CA -0.156 44.931 45.100 -0.022 0.000 0.851 528 G HN 0.238 nan 8.290 nan 0.000 0.573 529 V N 1.808 121.711 119.914 -0.018 0.000 2.394 529 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 529 V C 1.301 177.339 176.094 -0.095 0.000 1.031 529 V CA 0.263 62.549 62.300 -0.024 0.000 0.881 529 V CB 1.312 33.164 31.823 0.049 0.000 0.982 529 V HN 1.043 nan 8.190 nan 0.000 0.451 530 T N -0.385 114.039 114.554 -0.216 0.000 2.990 530 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 530 T C 0.629 175.222 174.700 -0.178 0.000 1.041 530 T CA 0.474 62.347 62.100 -0.379 0.000 1.010 530 T CB 0.540 68.973 68.868 -0.725 0.000 1.003 530 T HN 0.661 nan 8.240 nan 0.000 0.499 531 T N 1.054 115.563 114.554 -0.075 0.000 3.047 531 T HA 0.567 4.917 4.350 -0.000 0.000 0.340 531 T C -1.848 172.880 174.700 0.048 0.000 1.421 531 T CA -0.267 61.830 62.100 -0.004 0.000 1.090 531 T CB 1.683 70.538 68.868 -0.022 0.000 1.292 531 T HN 0.676 nan 8.240 nan 0.000 0.480 532 V N 0.840 120.804 119.914 0.083 0.000 3.007 532 V HA 1.096 5.216 4.120 -0.000 0.000 0.311 532 V C -0.568 175.609 176.094 0.137 0.000 1.120 532 V CA -0.745 61.628 62.300 0.122 0.000 0.980 532 V CB 1.307 33.208 31.823 0.129 0.000 1.033 532 V HN 1.515 nan 8.190 nan 0.000 0.429 533 A N 2.111 125.043 122.820 0.187 0.000 2.549 533 A HA 0.869 5.189 4.320 -0.000 0.000 0.297 533 A C -1.184 176.566 177.584 0.276 0.000 1.061 533 A CA -0.623 51.559 52.037 0.242 0.000 0.690 533 A CB 2.041 21.220 19.000 0.299 0.000 1.287 533 A HN 1.458 nan 8.150 nan 0.000 0.402 534 V N 2.191 122.164 119.914 0.098 0.000 2.483 534 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 534 V C 0.835 176.745 176.094 -0.307 0.000 1.035 534 V CA -0.160 62.032 62.300 -0.179 0.000 0.896 534 V CB 1.716 33.276 31.823 -0.438 0.000 0.986 534 V HN 1.151 nan 8.190 nan 0.000 0.447 535 S N 6.595 121.829 115.700 -0.777 0.000 2.560 535 S HA 0.301 4.771 4.470 -0.000 0.000 0.284 535 S C -2.026 172.321 174.600 -0.422 0.000 1.327 535 S CA -0.783 56.732 58.200 -1.142 0.000 1.055 535 S CB 0.564 63.104 63.200 -1.100 0.000 0.868 535 S HN 0.673 nan 8.310 nan 0.000 0.506 536 P HA 0.377 nan 4.420 nan 0.000 0.274 536 P C 1.196 178.456 177.300 -0.066 0.000 1.246 536 P CA 0.699 63.751 63.100 -0.081 0.000 0.795 536 P CB 0.356 32.054 31.700 -0.004 0.000 1.006 537 G N 2.943 111.732 108.800 -0.018 0.000 4.269 537 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.290 537 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.290 537 G C 0.576 175.476 174.900 -0.001 0.000 1.570 537 G CA 0.764 45.861 45.100 -0.005 0.000 1.072 537 G HN 0.607 nan 8.290 nan 0.000 0.681 538 D N 0.982 121.367 120.400 -0.026 0.000 2.367 538 D HA 0.415 5.055 4.640 -0.000 0.000 0.207 538 D C 1.826 178.132 176.300 0.011 0.000 1.034 538 D CA 1.271 55.266 54.000 -0.009 0.000 0.861 538 D CB -0.366 40.412 40.800 -0.036 0.000 0.943 538 D HN 2.020 nan 8.370 nan 0.000 0.515 539 G N -0.002 108.766 108.800 -0.052 0.000 2.246 539 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.273 539 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.273 539 G C 1.138 176.019 174.900 -0.031 0.000 1.055 539 G CA 0.793 45.858 45.100 -0.059 0.000 0.851 539 G HN 0.751 nan 8.290 nan 0.000 0.500 540 K N -1.415 118.865 120.400 -0.200 0.000 2.217 540 K HA 0.312 4.632 4.320 -0.000 0.000 0.202 540 K C 0.879 177.245 176.600 -0.389 0.000 1.051 540 K CA 1.432 57.505 56.287 -0.357 0.000 0.952 540 K CB -0.112 31.998 32.500 -0.650 0.000 0.736 540 K HN 0.776 nan 8.250 nan 0.000 0.453 541 Y N -1.547 118.737 120.300 -0.026 0.000 2.524 541 Y HA 0.635 5.185 4.550 -0.000 0.000 0.344 541 Y C -0.126 175.819 175.900 0.076 0.000 1.012 541 Y CA -1.399 56.743 58.100 0.070 0.000 1.068 541 Y CB 2.087 40.626 38.460 0.132 0.000 1.249 541 Y HN -0.058 nan 8.280 nan 0.000 0.468 542 I N 2.080 122.938 120.570 0.479 0.000 2.509 542 I HA 0.683 4.853 4.170 -0.000 0.000 0.293 542 I C -0.706 175.751 176.117 0.568 0.000 1.020 542 I CA -0.718 60.845 61.300 0.439 0.000 1.088 542 I CB 1.814 40.019 38.000 0.341 0.000 1.267 542 I HN 0.716 nan 8.210 nan 0.000 0.430 543 A N 4.856 127.973 122.820 0.496 0.000 2.356 543 A HA 0.980 5.300 4.320 -0.000 0.000 0.323 543 A C -0.987 176.734 177.584 0.229 0.000 1.119 543 A CA -0.529 51.645 52.037 0.229 0.000 0.790 543 A CB 1.711 20.630 19.000 -0.136 0.000 1.273 543 A HN 0.794 nan 8.150 nan 0.000 0.452 544 A N 0.526 123.447 122.820 0.168 0.000 2.455 544 A HA 0.790 5.110 4.320 -0.000 0.000 0.300 544 A C 0.014 177.615 177.584 0.028 0.000 1.040 544 A CA 0.023 52.165 52.037 0.174 0.000 0.697 544 A CB 1.369 20.605 19.000 0.393 0.000 1.265 544 A HN 1.903 nan 8.150 nan 0.000 0.407 545 G N 0.026 108.824 108.800 -0.004 0.000 2.412 545 G HA2 0.583 4.543 3.960 -0.000 0.000 0.318 545 G HA3 0.583 4.543 3.960 -0.000 0.000 0.318 545 G C -0.282 174.582 174.900 -0.061 0.000 1.146 545 G CA 0.109 45.176 45.100 -0.056 0.000 0.882 545 G HN 1.215 nan 8.290 nan 0.000 0.501 546 S N 0.307 115.962 115.700 -0.075 0.000 2.595 546 S HA 0.361 4.831 4.470 -0.000 0.000 0.281 546 S C 1.204 175.749 174.600 -0.091 0.000 1.117 546 S CA -0.808 57.347 58.200 -0.075 0.000 0.873 546 S CB 1.411 64.593 63.200 -0.030 0.000 1.108 546 S HN 0.424 nan 8.310 nan 0.000 0.477 547 L N 1.623 122.784 121.223 -0.103 0.000 2.265 547 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 547 L C 1.388 178.232 176.870 -0.044 0.000 1.117 547 L CA 1.312 56.103 54.840 -0.082 0.000 0.782 547 L CB -0.511 41.494 42.059 -0.089 0.000 0.914 547 L HN 0.763 nan 8.230 nan 0.000 0.441 548 D N -0.097 120.282 120.400 -0.036 0.000 2.323 548 D HA -0.092 4.548 4.640 -0.000 0.000 0.239 548 D C 0.780 177.069 176.300 -0.019 0.000 1.129 548 D CA -0.121 53.864 54.000 -0.024 0.000 0.865 548 D CB -0.102 40.686 40.800 -0.019 0.000 0.913 548 D HN 0.260 nan 8.370 nan 0.000 0.517 549 R N -2.420 118.070 120.500 -0.017 0.000 3.922 549 R HA -0.153 4.187 4.340 -0.000 0.000 0.447 549 R C 0.184 176.500 176.300 0.028 0.000 1.035 549 R CA 1.014 57.124 56.100 0.017 0.000 1.289 549 R CB -2.384 27.937 30.300 0.035 0.000 1.906 549 R HN 0.371 nan 8.270 nan 0.000 0.540 550 A N 0.640 123.440 122.820 -0.033 0.000 2.299 550 A HA 0.768 5.088 4.320 -0.000 0.000 0.332 550 A C -0.105 177.391 177.584 -0.145 0.000 1.131 550 A CA -0.446 51.533 52.037 -0.096 0.000 0.844 550 A CB 1.701 20.626 19.000 -0.125 0.000 1.251 550 A HN 0.003 nan 8.150 nan 0.000 0.486 551 V N 1.422 121.169 119.914 -0.278 0.000 2.487 551 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 551 V C -0.088 175.760 176.094 -0.410 0.000 1.028 551 V CA -0.485 61.619 62.300 -0.326 0.000 0.860 551 V CB 1.401 32.944 31.823 -0.467 0.000 0.991 551 V HN 0.931 nan 8.190 nan 0.000 0.427 552 R N 2.917 123.175 120.500 -0.403 0.000 2.664 552 R HA 0.849 5.189 4.340 -0.000 0.000 0.286 552 R C -1.469 174.442 176.300 -0.648 0.000 0.967 552 R CA -0.745 54.964 56.100 -0.652 0.000 0.933 552 R CB 2.484 32.190 30.300 -0.989 0.000 1.146 552 R HN 0.499 nan 8.270 nan 0.000 0.468 553 V N 2.334 121.861 119.914 -0.645 0.000 2.531 553 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 553 V C -0.634 175.286 176.094 -0.289 0.000 1.034 553 V CA -0.888 61.228 62.300 -0.305 0.000 0.865 553 V CB 1.661 33.353 31.823 -0.219 0.000 0.995 553 V HN 0.623 nan 8.190 nan 0.000 0.424 554 W N 1.498 122.875 121.300 0.127 0.000 2.706 554 W HA 0.389 5.049 4.660 0.000 0.000 0.346 554 W C -0.167 176.536 176.519 0.307 0.000 1.071 554 W CA -0.623 56.822 57.345 0.167 0.000 1.206 554 W CB 1.768 31.305 29.460 0.128 0.000 1.413 554 W HN 0.565 nan 8.180 nan 0.000 0.542 555 D N 1.039 121.779 120.400 0.566 0.000 2.339 555 D HA -0.002 4.638 4.640 -0.000 0.000 0.256 555 D C 1.322 177.841 176.300 0.365 0.000 1.214 555 D CA 0.304 54.608 54.000 0.507 0.000 0.877 555 D CB 1.362 42.411 40.800 0.416 0.000 1.111 555 D HN 0.355 nan 8.370 nan 0.000 0.478 556 S N 2.984 118.864 115.700 0.301 0.000 2.419 556 S HA -0.245 4.225 4.470 -0.000 0.000 0.233 556 S C 1.497 176.187 174.600 0.151 0.000 1.016 556 S CA 1.301 59.660 58.200 0.265 0.000 0.974 556 S CB -0.260 63.178 63.200 0.397 0.000 0.786 556 S HN 0.756 nan 8.310 nan 0.000 0.492 557 E N 1.202 121.471 120.200 0.116 0.000 2.318 557 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 557 E C 1.801 178.439 176.600 0.063 0.000 0.998 557 E CA 1.165 57.598 56.400 0.056 0.000 0.859 557 E CB -0.500 29.223 29.700 0.038 0.000 0.812 557 E HN 0.746 nan 8.360 nan 0.000 0.492 558 T N -3.884 110.747 114.554 0.129 0.000 3.000 558 T HA 0.362 4.712 4.350 -0.000 0.000 0.248 558 T C 1.678 176.388 174.700 0.016 0.000 1.034 558 T CA 0.431 62.622 62.100 0.151 0.000 1.060 558 T CB 0.570 69.681 68.868 0.404 0.000 0.983 558 T HN 0.386 nan 8.240 nan 0.000 0.482 559 G N 1.003 109.841 108.800 0.064 0.000 2.179 559 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 559 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 559 G C -0.076 174.860 174.900 0.060 0.000 0.977 559 G CA -0.146 44.928 45.100 -0.044 0.000 0.641 559 G HN 0.568 nan 8.290 nan 0.000 0.533 560 F N -0.053 120.040 119.950 0.239 0.000 2.443 560 F HA 0.525 5.052 4.527 0.000 0.000 0.353 560 F C 0.916 176.912 175.800 0.328 0.000 1.101 560 F CA -0.752 57.395 58.000 0.246 0.000 1.226 560 F CB 0.979 40.066 39.000 0.145 0.000 1.140 560 F HN 0.103 nan 8.300 nan 0.000 0.557 561 L N 5.135 126.614 121.223 0.427 0.000 2.418 561 L HA 0.145 4.485 4.340 -0.000 0.000 0.274 561 L C 0.210 177.088 176.870 0.014 0.000 1.135 561 L CA 0.366 55.208 54.840 0.003 0.000 0.870 561 L CB 0.762 42.759 42.059 -0.104 0.000 1.154 561 L HN 0.609 nan 8.230 nan 0.000 0.462 562 V N 3.486 123.355 119.914 -0.076 0.000 3.125 562 V HA 0.266 4.386 4.120 -0.000 0.000 0.249 562 V C 0.532 176.530 176.094 -0.160 0.000 1.113 562 V CA 0.463 62.720 62.300 -0.071 0.000 1.106 562 V CB -0.176 31.602 31.823 -0.075 0.000 0.768 562 V HN 0.843 nan 8.190 nan 0.000 0.468 563 E N -0.670 119.378 120.200 -0.254 0.000 2.372 563 E HA 0.530 4.880 4.350 -0.000 0.000 0.279 563 E C -0.748 175.643 176.600 -0.348 0.000 0.946 563 E CA -0.588 55.654 56.400 -0.264 0.000 0.769 563 E CB 2.375 31.921 29.700 -0.258 0.000 1.230 563 E HN 0.124 nan 8.360 nan 0.000 0.442 564 R N 4.378 124.697 120.500 -0.301 0.000 2.468 564 R HA 0.336 4.676 4.340 -0.000 0.000 0.302 564 R C -1.214 174.886 176.300 -0.333 0.000 1.041 564 R CA -0.446 55.458 56.100 -0.327 0.000 0.899 564 R CB 0.443 30.595 30.300 -0.246 0.000 1.167 564 R HN 0.462 nan 8.270 nan 0.000 0.483 565 L N 3.603 124.530 121.223 -0.493 0.000 2.387 565 L HA 0.336 4.676 4.340 -0.000 0.000 0.267 565 L C 0.402 177.001 176.870 -0.452 0.000 1.197 565 L CA -0.222 54.208 54.840 -0.683 0.000 1.070 565 L CB 0.381 41.510 42.059 -1.550 0.000 1.349 565 L HN 0.664 nan 8.230 nan 0.000 0.422 566 D N 0.927 121.194 120.400 -0.221 0.000 2.255 566 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 566 D C 1.334 177.622 176.300 -0.020 0.000 1.078 566 D CA 0.207 54.143 54.000 -0.107 0.000 0.896 566 D CB 1.521 42.270 40.800 -0.086 0.000 1.194 566 D HN 0.674 nan 8.370 nan 0.000 0.429 567 S N -0.453 115.250 115.700 0.004 0.000 2.440 567 S HA 0.065 4.535 4.470 -0.000 0.000 0.240 567 S C 2.096 176.696 174.600 0.001 0.000 1.014 567 S CA 2.390 60.605 58.200 0.025 0.000 0.980 567 S CB -0.804 62.407 63.200 0.018 0.000 0.775 567 S HN 1.078 nan 8.310 nan 0.000 0.499 568 E N 0.457 120.652 120.200 -0.008 0.000 2.021 568 E HA 0.045 4.395 4.350 -0.000 0.000 0.200 568 E C 1.223 177.819 176.600 -0.007 0.000 1.015 568 E CA 2.105 58.498 56.400 -0.013 0.000 0.824 568 E CB -2.336 27.353 29.700 -0.017 0.000 0.762 568 E HN 2.169 nan 8.360 nan 0.000 0.454 569 N N -1.129 117.576 118.700 0.008 0.000 2.621 569 N HA 0.096 4.836 4.740 -0.000 0.000 0.291 569 N C 0.851 176.361 175.510 -0.000 0.000 1.580 569 N CA 1.676 54.739 53.050 0.022 0.000 1.058 569 N CB -2.254 36.256 38.487 0.038 0.000 0.975 569 N HN 1.560 nan 8.380 nan 0.000 0.477 570 E N -0.965 119.235 120.200 -0.001 0.000 2.455 570 E HA 0.245 4.595 4.350 -0.000 0.000 0.202 570 E C 2.205 178.797 176.600 -0.014 0.000 1.045 570 E CA 2.345 58.740 56.400 -0.008 0.000 0.872 570 E CB -0.718 28.977 29.700 -0.007 0.000 0.792 570 E HN 2.290 nan 8.360 nan 0.000 0.542 571 S N -1.104 114.586 115.700 -0.016 0.000 2.603 571 S HA 0.504 4.974 4.470 -0.000 0.000 0.232 571 S C 1.748 176.325 174.600 -0.038 0.000 1.016 571 S CA 0.813 58.995 58.200 -0.029 0.000 0.976 571 S CB -0.054 63.122 63.200 -0.039 0.000 0.921 571 S HN 1.521 nan 8.310 nan 0.000 0.516 572 G N 2.051 110.830 108.800 -0.034 0.000 2.338 572 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.296 572 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.296 572 G C 0.662 175.513 174.900 -0.081 0.000 1.040 572 G CA 1.101 46.169 45.100 -0.052 0.000 1.004 572 G HN 1.276 nan 8.290 nan 0.000 0.509 573 T N -2.799 111.710 114.554 -0.075 0.000 3.044 573 T HA 0.534 4.884 4.350 -0.000 0.000 0.260 573 T C 1.381 175.999 174.700 -0.138 0.000 1.019 573 T CA 0.830 62.851 62.100 -0.132 0.000 0.921 573 T CB 1.055 69.820 68.868 -0.173 0.000 1.053 573 T HN 1.260 nan 8.240 nan 0.000 0.533 574 G N 0.641 109.431 108.800 -0.016 0.000 2.572 574 G HA2 0.395 4.355 3.960 -0.000 0.000 0.261 574 G HA3 0.395 4.355 3.960 -0.000 0.000 0.261 574 G C -0.463 174.407 174.900 -0.050 0.000 1.197 574 G CA -0.549 44.615 45.100 0.108 0.000 0.870 574 G HN 0.403 nan 8.290 nan 0.000 0.548 575 H N -0.147 119.000 119.070 0.128 0.000 2.852 575 H HA 0.098 4.654 4.556 0.000 0.000 0.362 575 H C 0.450 175.753 175.328 -0.041 0.000 1.122 575 H CA 0.293 56.372 56.048 0.051 0.000 1.419 575 H CB 1.580 31.410 29.762 0.113 0.000 1.401 575 H HN 0.305 nan 8.280 nan 0.000 0.609 576 K N 0.659 121.111 120.400 0.085 0.000 2.374 576 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 576 K C -0.056 176.566 176.600 0.037 0.000 1.023 576 K CA 0.232 56.528 56.287 0.014 0.000 1.103 576 K CB 0.597 33.087 32.500 -0.017 0.000 0.848 576 K HN 0.508 nan 8.250 nan 0.000 0.528 577 D N -1.957 118.473 120.400 0.049 0.000 2.677 577 D HA 0.222 4.862 4.640 -0.000 0.000 0.298 577 D C -0.958 175.318 176.300 -0.039 0.000 1.250 577 D CA -0.501 53.492 54.000 -0.011 0.000 0.888 577 D CB 1.494 42.268 40.800 -0.042 0.000 1.397 577 D HN -0.224 nan 8.370 nan 0.000 0.461 578 S N -0.063 115.596 115.700 -0.069 0.000 2.558 578 S HA 0.158 4.628 4.470 -0.000 0.000 0.291 578 S C 0.170 174.743 174.600 -0.045 0.000 1.306 578 S CA -0.388 57.789 58.200 -0.038 0.000 1.056 578 S CB 0.458 63.674 63.200 0.027 0.000 0.836 578 S HN 0.241 nan 8.310 nan 0.000 0.504 579 V N 3.828 123.710 119.914 -0.055 0.000 2.465 579 V HA 0.191 4.311 4.120 -0.000 0.000 0.279 579 V C -0.194 175.908 176.094 0.015 0.000 1.045 579 V CA -0.114 62.127 62.300 -0.099 0.000 0.938 579 V CB 0.868 32.621 31.823 -0.117 0.000 0.986 579 V HN 0.947 nan 8.190 nan 0.000 0.467 580 Y N 2.129 122.316 120.300 -0.189 0.000 2.430 580 Y HA 0.389 4.939 4.550 -0.000 0.000 0.248 580 Y C 1.116 176.963 175.900 -0.089 0.000 1.108 580 Y CA 0.158 58.167 58.100 -0.151 0.000 1.264 580 Y CB 1.101 39.462 38.460 -0.165 0.000 1.172 580 Y HN 0.599 nan 8.280 nan 0.000 0.520 581 S N 0.103 115.827 115.700 0.039 0.000 2.543 581 S HA 0.705 5.175 4.470 -0.000 0.000 0.273 581 S C -1.694 172.921 174.600 0.025 0.000 1.152 581 S CA -0.453 57.767 58.200 0.034 0.000 0.910 581 S CB 0.683 63.919 63.200 0.059 0.000 1.105 581 S HN 0.084 nan 8.310 nan 0.000 0.465 582 V N 1.706 121.634 119.914 0.023 0.000 3.012 582 V HA 1.011 5.131 4.120 -0.000 0.000 0.307 582 V C -0.746 175.358 176.094 0.017 0.000 1.166 582 V CA -0.543 61.759 62.300 0.002 0.000 0.974 582 V CB 1.137 32.929 31.823 -0.051 0.000 1.040 582 V HN 1.377 nan 8.190 nan 0.000 0.428 583 V N 0.268 120.181 119.914 -0.000 0.000 3.147 583 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 583 V C -0.963 175.137 176.094 0.009 0.000 1.209 583 V CA -0.753 61.589 62.300 0.070 0.000 1.023 583 V CB 1.847 33.736 31.823 0.109 0.000 1.059 583 V HN 0.875 nan 8.190 nan 0.000 0.435 584 F N 1.308 121.305 119.950 0.079 0.000 2.378 584 F HA 0.685 5.212 4.527 -0.000 0.000 0.325 584 F C 1.426 177.273 175.800 0.078 0.000 1.097 584 F CA 0.258 58.308 58.000 0.083 0.000 1.079 584 F CB 1.724 40.775 39.000 0.085 0.000 1.240 584 F HN 0.863 nan 8.300 nan 0.000 0.519 585 T N -0.991 113.721 114.554 0.263 0.000 2.868 585 T HA 0.257 4.607 4.350 -0.000 0.000 0.292 585 T C 1.059 175.871 174.700 0.187 0.000 1.028 585 T CA -0.729 61.476 62.100 0.175 0.000 1.059 585 T CB 0.809 69.761 68.868 0.139 0.000 0.991 585 T HN 0.557 nan 8.240 nan 0.000 0.531 586 R N 0.649 121.228 120.500 0.131 0.000 2.241 586 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 586 R C 1.398 177.755 176.300 0.095 0.000 1.101 586 R CA 1.264 57.429 56.100 0.108 0.000 0.995 586 R CB -0.262 30.087 30.300 0.082 0.000 0.870 586 R HN 0.806 nan 8.270 nan 0.000 0.463 587 D N -1.079 119.382 120.400 0.102 0.000 2.340 587 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 587 D C 1.173 177.538 176.300 0.109 0.000 1.039 587 D CA 0.645 54.699 54.000 0.090 0.000 0.866 587 D CB 0.025 40.874 40.800 0.082 0.000 0.913 587 D HN 0.175 nan 8.370 nan 0.000 0.523 588 G N 0.558 109.448 108.800 0.150 0.000 2.175 588 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.265 588 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.265 588 G C 0.957 176.013 174.900 0.261 0.000 0.979 588 G CA 0.738 45.947 45.100 0.183 0.000 0.663 588 G HN 0.496 nan 8.290 nan 0.000 0.533 589 Q N -0.567 119.361 119.800 0.213 0.000 2.398 589 Q HA 0.285 4.625 4.340 -0.000 0.000 0.204 589 Q C 0.888 176.998 176.000 0.184 0.000 0.932 589 Q CA 1.123 57.036 55.803 0.184 0.000 0.916 589 Q CB 0.455 29.269 28.738 0.127 0.000 1.024 589 Q HN 0.502 nan 8.270 nan 0.000 0.504 590 S N -0.505 115.315 115.700 0.201 0.000 2.661 590 S HA 0.579 5.049 4.470 -0.000 0.000 0.285 590 S C -0.974 173.674 174.600 0.080 0.000 1.138 590 S CA -0.740 57.545 58.200 0.143 0.000 0.855 590 S CB 2.442 65.715 63.200 0.121 0.000 1.136 590 S HN -0.085 nan 8.310 nan 0.000 0.484 591 V N 1.621 121.547 119.914 0.020 0.000 2.604 591 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 591 V C -0.894 175.268 176.094 0.113 0.000 1.043 591 V CA -0.577 61.657 62.300 -0.110 0.000 0.888 591 V CB 1.895 33.539 31.823 -0.300 0.000 0.995 591 V HN 0.673 nan 8.190 nan 0.000 0.429 592 V N 3.730 123.682 119.914 0.063 0.000 2.495 592 V HA 0.725 4.845 4.120 -0.000 0.000 0.298 592 V C -0.036 176.140 176.094 0.135 0.000 1.031 592 V CA -0.358 62.010 62.300 0.112 0.000 0.871 592 V CB 2.035 33.874 31.823 0.027 0.000 0.988 592 V HN 1.010 nan 8.190 nan 0.000 0.432 593 S N 2.771 118.620 115.700 0.248 0.000 2.526 593 S HA 0.894 5.364 4.470 -0.000 0.000 0.293 593 S C -0.279 174.444 174.600 0.206 0.000 1.092 593 S CA -0.473 57.878 58.200 0.253 0.000 0.980 593 S CB 2.039 65.512 63.200 0.454 0.000 1.048 593 S HN 1.109 nan 8.310 nan 0.000 0.483 594 G N 0.226 109.064 108.800 0.064 0.000 2.452 594 G HA2 0.649 4.609 3.960 -0.000 0.000 0.324 594 G HA3 0.649 4.609 3.960 -0.000 0.000 0.324 594 G C -0.895 173.925 174.900 -0.133 0.000 1.214 594 G CA -0.693 44.411 45.100 0.008 0.000 0.947 594 G HN 0.985 nan 8.290 nan 0.000 0.478 595 S N 0.885 116.479 115.700 -0.177 0.000 2.627 595 S HA 0.394 4.864 4.470 -0.000 0.000 0.283 595 S C 1.050 175.553 174.600 -0.162 0.000 1.127 595 S CA -0.811 57.228 58.200 -0.268 0.000 0.863 595 S CB 1.362 64.199 63.200 -0.605 0.000 1.121 595 S HN 0.427 nan 8.310 nan 0.000 0.479 596 L N 1.683 122.741 121.223 -0.274 0.000 2.456 596 L HA 0.021 4.361 4.340 -0.000 0.000 0.224 596 L C 1.408 178.257 176.870 -0.036 0.000 1.148 596 L CA 1.031 55.633 54.840 -0.397 0.000 0.825 596 L CB -0.661 40.861 42.059 -0.895 0.000 0.937 596 L HN 0.771 nan 8.230 nan 0.000 0.450 597 D N -0.022 120.391 120.400 0.022 0.000 2.352 597 D HA -0.132 4.508 4.640 -0.000 0.000 0.232 597 D C 0.828 177.238 176.300 0.183 0.000 1.055 597 D CA -0.061 54.024 54.000 0.143 0.000 0.891 597 D CB -0.064 40.862 40.800 0.209 0.000 0.897 597 D HN 0.211 nan 8.370 nan 0.000 0.529 598 R N -1.408 119.189 120.500 0.161 0.000 3.919 598 R HA -0.141 4.199 4.340 -0.000 0.000 0.412 598 R C -0.287 176.121 176.300 0.181 0.000 1.102 598 R CA 0.973 57.175 56.100 0.170 0.000 1.082 598 R CB -2.818 27.578 30.300 0.160 0.000 1.671 598 R HN 0.494 nan 8.270 nan 0.000 0.540 599 S N -1.048 114.760 115.700 0.179 0.000 2.638 599 S HA 0.812 5.282 4.470 -0.000 0.000 0.302 599 S C 0.030 174.741 174.600 0.186 0.000 1.096 599 S CA -0.793 57.497 58.200 0.151 0.000 0.953 599 S CB 3.130 66.391 63.200 0.102 0.000 1.107 599 S HN 0.008 nan 8.310 nan 0.000 0.503 600 V N 1.355 121.315 119.914 0.077 0.000 2.715 600 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 600 V C -0.440 175.712 176.094 0.096 0.000 1.054 600 V CA -0.711 61.621 62.300 0.053 0.000 0.928 600 V CB 1.841 33.517 31.823 -0.245 0.000 1.007 600 V HN 0.953 nan 8.190 nan 0.000 0.437 601 K N 2.765 123.230 120.400 0.109 0.000 2.422 601 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 601 K C -1.701 174.828 176.600 -0.118 0.000 0.933 601 K CA -0.885 55.319 56.287 -0.139 0.000 0.798 601 K CB 2.608 34.789 32.500 -0.532 0.000 1.238 601 K HN 0.418 nan 8.250 nan 0.000 0.428 602 L N 2.829 123.936 121.223 -0.193 0.000 2.287 602 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 602 L C -1.864 174.860 176.870 -0.243 0.000 1.022 602 L CA -0.131 54.673 54.840 -0.061 0.000 0.814 602 L CB 0.439 42.545 42.059 0.078 0.000 1.217 602 L HN 0.522 nan 8.230 nan 0.000 0.420 603 W N 4.095 125.375 121.300 -0.033 0.000 2.529 603 W HA 0.501 5.161 4.660 -0.000 0.000 0.321 603 W C -0.157 176.334 176.519 -0.046 0.000 1.047 603 W CA -0.449 56.859 57.345 -0.060 0.000 1.216 603 W CB 1.018 30.424 29.460 -0.089 0.000 1.357 603 W HN 0.496 nan 8.180 nan 0.000 0.489 604 N N 3.080 121.886 118.700 0.176 0.000 2.419 604 N HA 0.381 5.121 4.740 -0.000 0.000 0.264 604 N C -0.808 174.759 175.510 0.095 0.000 1.031 604 N CA -0.667 52.447 53.050 0.107 0.000 0.951 604 N CB 0.989 39.513 38.487 0.061 0.000 1.101 604 N HN 0.187 nan 8.380 nan 0.000 0.488 605 L N 2.284 123.548 121.223 0.069 0.000 2.319 605 L HA 0.249 4.589 4.340 -0.000 0.000 0.280 605 L C 1.144 178.020 176.870 0.011 0.000 1.099 605 L CA -0.201 54.649 54.840 0.017 0.000 0.828 605 L CB 0.464 42.526 42.059 0.005 0.000 1.150 605 L HN 0.599 nan 8.230 nan 0.000 0.442 622 C N 5.090 124.352 119.300 -0.064 0.000 2.322 622 C HA 0.524 4.984 4.460 -0.000 0.000 0.343 622 C C 1.616 176.391 174.990 -0.359 0.000 1.190 622 C CA -0.127 58.574 59.018 -0.529 0.000 1.704 622 C CB -1.001 26.156 27.740 -0.971 0.000 2.293 622 C HN 1.079 nan 8.230 nan 0.000 0.523 623 E N 2.799 122.819 120.200 -0.301 0.000 2.086 623 E HA 0.069 4.419 4.350 -0.000 0.000 0.190 623 E C -0.114 176.292 176.600 -0.322 0.000 0.975 623 E CA 1.079 57.336 56.400 -0.239 0.000 0.813 623 E CB 0.489 30.103 29.700 -0.143 0.000 0.768 623 E HN 0.660 nan 8.360 nan 0.000 0.457 624 V N 0.549 120.222 119.914 -0.403 0.000 2.760 624 V HA 0.260 4.380 4.120 -0.000 0.000 0.309 624 V C -0.711 174.986 176.094 -0.662 0.000 1.077 624 V CA -0.835 61.121 62.300 -0.573 0.000 0.910 624 V CB 2.057 33.426 31.823 -0.756 0.000 1.008 624 V HN -0.038 nan 8.190 nan 0.000 0.424 625 T N 4.070 118.241 114.554 -0.639 0.000 2.809 625 T HA 0.531 4.881 4.350 -0.000 0.000 0.296 625 T C -0.914 173.444 174.700 -0.569 0.000 1.015 625 T CA -0.190 61.617 62.100 -0.489 0.000 0.954 625 T CB 0.196 68.862 68.868 -0.336 0.000 0.950 625 T HN 0.408 nan 8.240 nan 0.000 0.450 626 Y N 3.580 123.583 120.300 -0.495 0.000 2.365 626 Y HA 0.425 4.975 4.550 0.000 0.000 0.340 626 Y C 0.476 176.056 175.900 -0.534 0.000 1.016 626 Y CA -1.242 56.394 58.100 -0.773 0.000 1.196 626 Y CB 0.344 37.734 38.460 -1.783 0.000 1.167 626 Y HN 0.366 nan 8.280 nan 0.000 0.509 627 I N 2.420 122.977 120.570 -0.022 0.000 2.404 627 I HA 0.500 4.670 4.170 -0.000 0.000 0.293 627 I C 0.840 177.197 176.117 0.400 0.000 0.992 627 I CA -0.311 61.064 61.300 0.125 0.000 1.149 627 I CB 1.325 39.323 38.000 -0.003 0.000 1.315 627 I HN 0.880 nan 8.210 nan 0.000 0.446 628 G N 5.094 114.090 108.800 0.327 0.000 3.953 628 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.175 628 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.175 628 G C 0.283 175.176 174.900 -0.012 0.000 0.875 628 G CA -0.403 44.767 45.100 0.118 0.000 0.908 628 G HN 0.509 nan 8.290 nan 0.000 0.367 629 H N 1.268 120.441 119.070 0.172 0.000 2.815 629 H HA 0.493 5.049 4.556 -0.000 0.000 0.350 629 H C 1.290 176.636 175.328 0.030 0.000 1.080 629 H CA 1.173 57.269 56.048 0.081 0.000 1.433 629 H CB 1.662 31.508 29.762 0.140 0.000 1.432 629 H HN 0.454 nan 8.280 nan 0.000 0.592 630 K N 2.378 122.861 120.400 0.139 0.000 2.374 630 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 630 K C 0.245 176.853 176.600 0.013 0.000 1.023 630 K CA 0.554 56.867 56.287 0.044 0.000 1.103 630 K CB 0.651 33.149 32.500 -0.003 0.000 0.848 630 K HN 0.655 nan 8.250 nan 0.000 0.528 631 D N -2.102 118.314 120.400 0.027 0.000 2.825 631 D HA 0.376 5.016 4.640 -0.000 0.000 0.327 631 D C -1.149 175.173 176.300 0.037 0.000 1.277 631 D CA -1.186 52.771 54.000 -0.072 0.000 0.950 631 D CB 0.544 41.230 40.800 -0.191 0.000 1.438 631 D HN 0.128 nan 8.370 nan 0.000 0.526 632 F N 0.456 120.344 119.950 -0.103 0.000 2.604 632 F HA 0.028 4.555 4.527 -0.000 0.000 0.390 632 F C 0.852 176.530 175.800 -0.204 0.000 1.053 632 F CA -0.293 57.610 58.000 -0.162 0.000 1.256 632 F CB 0.370 39.231 39.000 -0.230 0.000 0.996 632 F HN -0.145 nan 8.300 nan 0.000 0.564 633 V N 6.431 126.344 119.914 -0.002 0.000 2.383 633 V HA 0.090 4.210 4.120 -0.000 0.000 0.275 633 V C 0.624 176.665 176.094 -0.087 0.000 1.036 633 V CA -0.198 62.035 62.300 -0.112 0.000 0.889 633 V CB 1.476 33.273 31.823 -0.044 0.000 0.985 633 V HN 0.720 nan 8.190 nan 0.000 0.459 634 L N 3.140 124.322 121.223 -0.069 0.000 2.672 634 L HA 0.384 4.724 4.340 -0.000 0.000 0.236 634 L C 0.745 177.648 176.870 0.055 0.000 1.092 634 L CA 0.514 55.350 54.840 -0.006 0.000 0.887 634 L CB 0.741 42.796 42.059 -0.006 0.000 1.168 634 L HN 0.656 nan 8.230 nan 0.000 0.502 635 S N -0.081 115.637 115.700 0.030 0.000 2.535 635 S HA 0.624 5.094 4.470 -0.000 0.000 0.272 635 S C -1.086 173.543 174.600 0.049 0.000 1.149 635 S CA -0.597 57.635 58.200 0.053 0.000 0.888 635 S CB 1.745 64.983 63.200 0.063 0.000 1.110 635 S HN -0.026 nan 8.310 nan 0.000 0.463 636 V N 0.757 120.703 119.914 0.053 0.000 3.130 636 V HA 1.122 5.242 4.120 -0.000 0.000 0.310 636 V C -0.279 175.842 176.094 0.044 0.000 1.158 636 V CA -0.329 61.994 62.300 0.037 0.000 1.029 636 V CB 1.061 32.895 31.823 0.018 0.000 1.057 636 V HN 1.621 nan 8.190 nan 0.000 0.436 637 A N 1.388 124.219 122.820 0.019 0.000 2.586 637 A HA 0.975 5.295 4.320 -0.000 0.000 0.290 637 A C -0.412 177.173 177.584 0.001 0.000 1.086 637 A CA -0.061 52.000 52.037 0.040 0.000 0.665 637 A CB 1.565 20.608 19.000 0.071 0.000 1.279 637 A HN 2.262 nan 8.150 nan 0.000 0.423 638 T N -1.176 113.398 114.554 0.033 0.000 2.893 638 T HA 0.732 5.082 4.350 -0.000 0.000 0.291 638 T C 0.266 174.997 174.700 0.051 0.000 1.028 638 T CA 0.208 62.322 62.100 0.022 0.000 0.995 638 T CB 1.192 70.084 68.868 0.041 0.000 1.051 638 T HN 1.767 nan 8.240 nan 0.000 0.470 639 T N 0.911 115.500 114.554 0.058 0.000 2.732 639 T HA 0.345 4.695 4.350 -0.000 0.000 0.287 639 T C 0.330 175.086 174.700 0.092 0.000 0.993 639 T CA -0.868 61.304 62.100 0.121 0.000 0.966 639 T CB 0.026 69.037 68.868 0.238 0.000 1.047 639 T HN 0.782 nan 8.240 nan 0.000 0.527 640 Q N 1.520 121.381 119.800 0.101 0.000 2.283 640 Q HA 0.025 4.365 4.340 -0.000 0.000 0.301 640 Q C 0.327 176.346 176.000 0.033 0.000 1.063 640 Q CA 0.117 55.957 55.803 0.060 0.000 0.952 640 Q CB 0.000 28.769 28.738 0.051 0.000 1.166 640 Q HN 0.699 nan 8.270 nan 0.000 0.381 641 N N 2.087 120.802 118.700 0.026 0.000 2.741 641 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 641 N C -0.941 174.568 175.510 -0.001 0.000 1.112 641 N CA 1.157 54.214 53.050 0.011 0.000 0.750 641 N CB -0.793 37.690 38.487 -0.006 0.000 1.119 641 N HN 0.802 nan 8.380 nan 0.000 0.561 642 D N -2.550 117.859 120.400 0.015 0.000 2.782 642 D HA -0.276 4.364 4.640 -0.000 0.000 0.231 642 D C 1.328 177.609 176.300 -0.033 0.000 1.163 642 D CA 1.496 55.504 54.000 0.014 0.000 0.680 642 D CB -1.313 39.511 40.800 0.040 0.000 1.062 642 D HN 0.849 nan 8.370 nan 0.000 0.425 643 E N -0.540 119.584 120.200 -0.127 0.000 2.072 643 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 643 E C 0.804 177.218 176.600 -0.311 0.000 0.985 643 E CA 1.215 57.420 56.400 -0.324 0.000 0.801 643 E CB -0.181 29.148 29.700 -0.618 0.000 0.750 643 E HN 0.615 nan 8.360 nan 0.000 0.452 644 Y N -2.032 118.294 120.300 0.044 0.000 2.570 644 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 644 Y C -0.053 175.799 175.900 -0.081 0.000 1.014 644 Y CA -1.266 56.833 58.100 -0.003 0.000 1.063 644 Y CB 2.228 40.660 38.460 -0.048 0.000 1.272 644 Y HN 0.023 nan 8.280 nan 0.000 0.477 645 I N 3.412 124.034 120.570 0.086 0.000 2.433 645 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 645 I C -1.039 175.041 176.117 -0.061 0.000 1.001 645 I CA -0.670 60.599 61.300 -0.053 0.000 1.119 645 I CB 1.588 39.438 38.000 -0.250 0.000 1.289 645 I HN 0.325 nan 8.210 nan 0.000 0.438 646 L N 5.492 126.606 121.223 -0.183 0.000 2.329 646 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 646 L C -0.201 176.643 176.870 -0.043 0.000 1.014 646 L CA -0.483 54.174 54.840 -0.305 0.000 0.814 646 L CB 1.895 43.587 42.059 -0.612 0.000 1.257 646 L HN 0.626 nan 8.230 nan 0.000 0.424 647 S N 0.676 116.436 115.700 0.099 0.000 2.536 647 S HA 0.822 5.292 4.470 -0.000 0.000 0.287 647 S C -0.404 174.296 174.600 0.168 0.000 1.101 647 S CA -0.699 57.628 58.200 0.212 0.000 0.950 647 S CB 2.063 65.550 63.200 0.479 0.000 1.056 647 S HN 0.755 nan 8.310 nan 0.000 0.481 648 G N 0.391 109.219 108.800 0.046 0.000 2.388 648 G HA2 0.634 4.594 3.960 -0.000 0.000 0.330 648 G HA3 0.634 4.594 3.960 -0.000 0.000 0.330 648 G C -0.724 174.086 174.900 -0.150 0.000 1.142 648 G CA -0.645 44.452 45.100 -0.005 0.000 0.908 648 G HN 0.965 nan 8.290 nan 0.000 0.473 649 S N 0.440 116.028 115.700 -0.187 0.000 2.661 649 S HA 0.397 4.867 4.470 -0.000 0.000 0.285 649 S C 1.013 175.551 174.600 -0.103 0.000 1.138 649 S CA -0.669 57.376 58.200 -0.258 0.000 0.855 649 S CB 1.894 64.729 63.200 -0.609 0.000 1.136 649 S HN 0.627 nan 8.310 nan 0.000 0.484 650 K N 0.355 120.705 120.400 -0.083 0.000 2.439 650 K HA -0.047 4.273 4.320 -0.000 0.000 0.197 650 K C 0.562 177.117 176.600 -0.075 0.000 1.041 650 K CA 1.695 57.938 56.287 -0.073 0.000 0.970 650 K CB -0.309 32.119 32.500 -0.119 0.000 0.773 650 K HN 0.683 nan 8.250 nan 0.000 0.479 651 D N 0.025 120.392 120.400 -0.055 0.000 2.352 651 D HA -0.085 4.555 4.640 -0.000 0.000 0.232 651 D C 0.013 176.318 176.300 0.009 0.000 1.055 651 D CA 0.116 54.106 54.000 -0.017 0.000 0.891 651 D CB -0.009 40.809 40.800 0.031 0.000 0.897 651 D HN 0.226 nan 8.370 nan 0.000 0.529 652 R N -2.472 118.034 120.500 0.009 0.000 3.840 652 R HA -0.094 4.246 4.340 -0.000 0.000 0.464 652 R C 0.861 177.189 176.300 0.047 0.000 0.986 652 R CA 1.005 57.130 56.100 0.041 0.000 1.305 652 R CB -1.906 28.425 30.300 0.052 0.000 1.950 652 R HN 0.404 nan 8.270 nan 0.000 0.526 653 G N -0.166 108.658 108.800 0.040 0.000 2.509 653 G HA2 0.625 4.585 3.960 -0.000 0.000 0.328 653 G HA3 0.625 4.585 3.960 -0.000 0.000 0.328 653 G C -0.836 174.113 174.900 0.081 0.000 1.194 653 G CA -0.390 44.724 45.100 0.025 0.000 0.967 653 G HN -0.028 nan 8.290 nan 0.000 0.488 654 V N 0.773 120.693 119.914 0.010 0.000 2.444 654 V HA 0.417 4.537 4.120 -0.000 0.000 0.294 654 V C -0.205 175.850 176.094 -0.064 0.000 1.022 654 V CA -0.488 61.822 62.300 0.018 0.000 0.850 654 V CB 1.368 33.171 31.823 -0.033 0.000 0.992 654 V HN 0.540 nan 8.190 nan 0.000 0.426 655 L N 4.520 125.686 121.223 -0.096 0.000 2.322 655 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 655 L C -1.011 175.600 176.870 -0.432 0.000 1.036 655 L CA -0.432 54.149 54.840 -0.433 0.000 0.807 655 L CB 1.721 43.188 42.059 -0.986 0.000 1.226 655 L HN 0.448 nan 8.230 nan 0.000 0.433 656 F N 1.078 120.631 119.950 -0.663 0.000 2.411 656 F HA 0.374 4.901 4.527 -0.000 0.000 0.352 656 F C -0.668 174.838 175.800 -0.490 0.000 1.123 656 F CA -0.431 57.249 58.000 -0.532 0.000 1.044 656 F CB 1.056 39.696 39.000 -0.599 0.000 1.135 656 F HN 0.271 nan 8.300 nan 0.000 0.461 657 W N 2.318 123.574 121.300 -0.073 0.000 2.666 657 W HA 0.327 4.987 4.660 -0.000 0.000 0.334 657 W C -0.584 176.026 176.519 0.152 0.000 1.051 657 W CA -1.047 56.310 57.345 0.020 0.000 1.224 657 W CB 0.972 30.363 29.460 -0.116 0.000 1.405 657 W HN 0.376 nan 8.180 nan 0.000 0.513 658 D N 2.772 123.455 120.400 0.473 0.000 2.344 658 D HA 0.021 4.661 4.640 -0.000 0.000 0.253 658 D C 1.389 177.944 176.300 0.426 0.000 1.255 658 D CA 0.209 54.479 54.000 0.451 0.000 0.894 658 D CB 0.975 41.979 40.800 0.340 0.000 1.067 658 D HN 0.441 nan 8.370 nan 0.000 0.492 659 K N 3.211 123.809 120.400 0.330 0.000 2.059 659 K HA -0.326 3.994 4.320 -0.000 0.000 0.212 659 K C 2.164 178.948 176.600 0.307 0.000 1.050 659 K CA 2.139 58.605 56.287 0.299 0.000 0.927 659 K CB -0.033 32.558 32.500 0.152 0.000 0.714 659 K HN 0.369 nan 8.250 nan 0.000 0.447 660 K N 0.450 120.972 120.400 0.204 0.000 2.001 660 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 660 K C 2.058 178.740 176.600 0.137 0.000 1.048 660 K CA 2.096 58.474 56.287 0.150 0.000 0.932 660 K CB -1.176 31.400 32.500 0.126 0.000 0.715 660 K HN 0.574 nan 8.250 nan 0.000 0.437 661 S N -2.207 113.593 115.700 0.165 0.000 2.478 661 S HA 0.336 4.806 4.470 -0.000 0.000 0.222 661 S C 1.950 176.597 174.600 0.077 0.000 1.008 661 S CA 1.067 59.345 58.200 0.131 0.000 0.928 661 S CB 0.151 63.437 63.200 0.143 0.000 0.781 661 S HN 1.715 nan 8.310 nan 0.000 0.518 662 G N 1.193 110.098 108.800 0.175 0.000 2.176 662 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 662 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 662 G C -0.228 174.915 174.900 0.405 0.000 0.979 662 G CA 0.002 45.167 45.100 0.109 0.000 0.641 662 G HN 0.617 nan 8.290 nan 0.000 0.530 663 N N 2.552 121.468 118.700 0.360 0.000 2.497 663 N HA 0.472 5.212 4.740 -0.000 0.000 0.271 663 N C -2.252 173.499 175.510 0.402 0.000 1.142 663 N CA -0.853 52.404 53.050 0.345 0.000 0.965 663 N CB 1.359 39.966 38.487 0.200 0.000 1.077 663 N HN 0.162 nan 8.380 nan 0.000 0.462 664 P HA 0.058 nan 4.420 nan 0.000 0.281 664 P C 0.024 177.333 177.300 0.014 0.000 1.252 664 P CA -0.090 62.977 63.100 -0.055 0.000 0.778 664 P CB 1.117 32.622 31.700 -0.325 0.000 0.895 665 L N 2.713 123.887 121.223 -0.082 0.000 2.168 665 L HA 0.134 4.474 4.340 -0.000 0.000 0.203 665 L C 0.844 177.620 176.870 -0.156 0.000 1.078 665 L CA 0.894 55.675 54.840 -0.098 0.000 0.780 665 L CB -0.450 41.521 42.059 -0.147 0.000 0.939 665 L HN 0.383 nan 8.230 nan 0.000 0.451 666 L N -3.225 117.863 121.223 -0.225 0.000 2.672 666 L HA 0.568 4.908 4.340 -0.000 0.000 0.256 666 L C -0.909 175.784 176.870 -0.296 0.000 0.946 666 L CA -0.942 53.716 54.840 -0.304 0.000 0.889 666 L CB 1.512 43.205 42.059 -0.609 0.000 1.441 666 L HN -0.086 nan 8.230 nan 0.000 0.418 667 M N 3.435 122.887 119.600 -0.246 0.000 2.101 667 M HA 0.703 5.183 4.480 -0.000 0.000 0.340 667 M C -1.655 174.468 176.300 -0.295 0.000 1.057 667 M CA -0.559 54.588 55.300 -0.255 0.000 0.984 667 M CB 1.360 33.837 32.600 -0.204 0.000 1.560 667 M HN 0.779 nan 8.290 nan 0.000 0.435 668 L N 5.298 126.348 121.223 -0.289 0.000 2.257 668 L HA 0.502 4.842 4.340 -0.000 0.000 0.290 668 L C -0.968 175.700 176.870 -0.337 0.000 1.044 668 L CA 0.357 54.989 54.840 -0.346 0.000 0.810 668 L CB 0.937 42.754 42.059 -0.403 0.000 1.193 668 L HN 0.662 nan 8.230 nan 0.000 0.425 669 Q N 4.911 124.433 119.800 -0.464 0.000 2.465 669 Q HA 0.433 4.773 4.340 -0.000 0.000 0.237 669 Q C 0.401 176.255 176.000 -0.243 0.000 1.051 669 Q CA 0.110 55.639 55.803 -0.458 0.000 0.874 669 Q CB 1.593 29.726 28.738 -1.008 0.000 1.207 669 Q HN 0.945 nan 8.270 nan 0.000 0.508 670 G N 1.767 110.514 108.800 -0.088 0.000 3.969 670 G HA2 0.155 4.115 3.960 -0.000 0.000 0.291 670 G HA3 0.155 4.115 3.960 -0.000 0.000 0.291 670 G C 0.077 174.911 174.900 -0.110 0.000 1.016 670 G CA -0.001 45.137 45.100 0.063 0.000 0.819 670 G HN 0.408 nan 8.290 nan 0.000 0.493 671 H N -0.766 118.396 119.070 0.153 0.000 3.016 671 H HA 0.367 4.923 4.556 -0.000 0.000 0.362 671 H C -0.058 175.327 175.328 0.095 0.000 1.233 671 H CA -0.653 55.476 56.048 0.135 0.000 1.124 671 H CB 1.887 31.721 29.762 0.121 0.000 1.850 671 H HN 0.032 nan 8.280 nan 0.000 0.549 672 R N 0.433 121.069 120.500 0.226 0.000 2.359 672 R HA 0.167 4.507 4.340 -0.000 0.000 0.231 672 R C 0.352 176.718 176.300 0.110 0.000 0.913 672 R CA 0.097 56.283 56.100 0.142 0.000 1.075 672 R CB 0.479 30.849 30.300 0.117 0.000 1.087 672 R HN 0.354 nan 8.270 nan 0.000 0.515 673 N N -0.914 117.856 118.700 0.117 0.000 3.277 673 N HA 0.138 4.878 4.740 -0.000 0.000 0.278 673 N C -1.169 174.362 175.510 0.034 0.000 1.544 673 N CA -0.502 52.583 53.050 0.058 0.000 0.869 673 N CB 1.677 40.189 38.487 0.042 0.000 1.584 673 N HN -0.206 nan 8.380 nan 0.000 0.564 674 S N 0.169 115.867 115.700 -0.003 0.000 2.593 674 S HA 0.048 4.518 4.470 -0.000 0.000 0.300 674 S C 0.066 174.631 174.600 -0.058 0.000 1.267 674 S CA -0.223 57.963 58.200 -0.025 0.000 1.065 674 S CB 0.067 63.252 63.200 -0.025 0.000 0.807 674 S HN 0.266 nan 8.310 nan 0.000 0.499 675 V N 5.938 125.824 119.914 -0.048 0.000 2.372 675 V HA 0.157 4.277 4.120 -0.000 0.000 0.261 675 V C 1.052 177.122 176.094 -0.040 0.000 1.055 675 V CA 0.016 62.275 62.300 -0.069 0.000 0.930 675 V CB 0.260 32.085 31.823 0.003 0.000 1.031 675 V HN 0.852 nan 8.190 nan 0.000 0.479 676 I N 2.670 123.213 120.570 -0.045 0.000 2.852 676 I HA 0.067 4.237 4.170 -0.000 0.000 0.264 676 I C 1.075 177.208 176.117 0.027 0.000 1.179 676 I CA 0.942 62.240 61.300 -0.003 0.000 1.480 676 I CB 0.442 38.440 38.000 -0.005 0.000 1.111 676 I HN 0.610 nan 8.210 nan 0.000 0.441 677 S N -0.077 115.638 115.700 0.025 0.000 2.546 677 S HA 0.624 5.094 4.470 -0.000 0.000 0.272 677 S C -1.027 173.631 174.600 0.096 0.000 1.140 677 S CA -0.503 57.733 58.200 0.060 0.000 0.920 677 S CB 1.683 64.914 63.200 0.052 0.000 1.083 677 S HN -0.146 nan 8.310 nan 0.000 0.476 678 V N 2.821 122.810 119.914 0.125 0.000 2.709 678 V HA 0.957 5.077 4.120 -0.000 0.000 0.308 678 V C -0.046 176.178 176.094 0.216 0.000 1.062 678 V CA -0.466 61.947 62.300 0.188 0.000 0.901 678 V CB 1.425 33.332 31.823 0.140 0.000 1.003 678 V HN 1.122 nan 8.190 nan 0.000 0.425 679 A N 3.696 126.710 122.820 0.322 0.000 2.475 679 A HA 0.942 5.262 4.320 -0.000 0.000 0.301 679 A C -1.330 176.599 177.584 0.575 0.000 1.059 679 A CA -0.604 51.665 52.037 0.386 0.000 0.710 679 A CB 2.136 21.338 19.000 0.336 0.000 1.288 679 A HN 0.650 nan 8.150 nan 0.000 0.408 680 V N 0.985 121.176 119.914 0.462 0.000 2.628 680 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 680 V C 0.603 176.771 176.094 0.123 0.000 1.045 680 V CA -0.232 62.264 62.300 0.327 0.000 0.905 680 V CB 1.699 33.642 31.823 0.200 0.000 0.997 680 V HN 1.347 nan 8.190 nan 0.000 0.436 681 A N 3.862 126.480 122.820 -0.337 0.000 2.293 681 A HA 0.675 4.995 4.320 -0.000 0.000 0.302 681 A C 0.004 177.462 177.584 -0.210 0.000 1.119 681 A CA -0.562 51.113 52.037 -0.604 0.000 0.823 681 A CB 0.391 18.651 19.000 -1.233 0.000 1.097 681 A HN 0.799 nan 8.150 nan 0.000 0.491 682 N N -0.311 118.311 118.700 -0.129 0.000 2.448 682 N HA 0.599 5.339 4.740 -0.000 0.000 0.274 682 N C 0.928 176.385 175.510 -0.089 0.000 1.239 682 N CA 0.849 53.864 53.050 -0.057 0.000 0.982 682 N CB 0.922 39.404 38.487 -0.008 0.000 1.199 682 N HN 1.297 nan 8.380 nan 0.000 0.576 683 G N 0.176 108.944 108.800 -0.055 0.000 2.552 683 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.265 683 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.265 683 G C -0.791 174.064 174.900 -0.074 0.000 1.234 683 G CA 0.413 45.478 45.100 -0.059 0.000 0.944 683 G HN 1.411 nan 8.290 nan 0.000 0.568 684 S N -2.331 113.322 115.700 -0.078 0.000 2.769 684 S HA 0.546 5.016 4.470 -0.000 0.000 0.150 684 S C 0.648 175.201 174.600 -0.079 0.000 1.034 684 S CA 0.757 58.911 58.200 -0.077 0.000 1.096 684 S CB 0.680 63.852 63.200 -0.046 0.000 1.567 684 S HN 2.197 nan 8.310 nan 0.000 0.435 685 S N 1.621 117.253 115.700 -0.113 0.000 2.447 685 S HA 0.084 4.554 4.470 -0.000 0.000 0.233 685 S C 1.162 175.693 174.600 -0.115 0.000 1.006 685 S CA 0.325 58.457 58.200 -0.114 0.000 0.957 685 S CB -0.614 62.505 63.200 -0.137 0.000 0.773 685 S HN 0.719 nan 8.310 nan 0.000 0.507 686 L N 1.675 122.818 121.223 -0.133 0.000 2.741 686 L HA 0.439 4.779 4.340 -0.000 0.000 0.237 686 L C 1.030 177.896 176.870 -0.007 0.000 1.178 686 L CA 0.026 54.774 54.840 -0.153 0.000 0.973 686 L CB -0.648 41.202 42.059 -0.349 0.000 1.255 686 L HN 0.594 nan 8.230 nan 0.000 0.498 687 G N 0.845 109.650 108.800 0.009 0.000 2.570 687 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 687 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 687 G C -2.436 172.485 174.900 0.035 0.000 1.257 687 G CA -0.501 44.627 45.100 0.047 0.000 0.846 687 G HN -0.029 nan 8.290 nan 0.000 0.627 688 P HA 0.109 nan 4.420 nan 0.000 0.230 688 P C 1.221 178.491 177.300 -0.049 0.000 1.158 688 P CA 2.101 65.189 63.100 -0.020 0.000 0.769 688 P CB 0.087 31.774 31.700 -0.021 0.000 0.807 689 E N -0.728 119.425 120.200 -0.078 0.000 2.478 689 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 689 E C -0.082 176.300 176.600 -0.363 0.000 1.045 689 E CA 0.152 56.417 56.400 -0.225 0.000 0.868 689 E CB -0.621 28.890 29.700 -0.314 0.000 0.885 689 E HN 0.388 nan 8.360 nan 0.000 0.505 690 Y N -0.698 119.542 120.300 -0.100 0.000 2.485 690 Y HA 0.509 5.059 4.550 0.000 0.000 0.345 690 Y C -0.167 175.593 175.900 -0.234 0.000 0.998 690 Y CA -1.248 56.759 58.100 -0.156 0.000 1.059 690 Y CB 2.379 40.760 38.460 -0.133 0.000 1.234 690 Y HN 0.029 nan 8.280 nan 0.000 0.461 691 N N 0.543 119.109 118.700 -0.222 0.000 2.361 691 N HA 0.676 5.416 4.740 -0.000 0.000 0.302 691 N C -1.670 173.756 175.510 -0.140 0.000 1.074 691 N CA -0.591 52.251 53.050 -0.346 0.000 0.850 691 N CB 1.958 39.943 38.487 -0.837 0.000 1.228 691 N HN 0.197 nan 8.380 nan 0.000 0.491 692 V N 2.607 122.496 119.914 -0.041 0.000 2.555 692 V HA 0.666 4.786 4.120 -0.000 0.000 0.302 692 V C -0.724 175.485 176.094 0.192 0.000 1.038 692 V CA -0.707 61.603 62.300 0.016 0.000 0.887 692 V CB 0.512 32.207 31.823 -0.213 0.000 0.991 692 V HN 0.660 nan 8.190 nan 0.000 0.434 693 F N 1.856 121.966 119.950 0.267 0.000 2.643 693 F HA 1.019 5.546 4.527 0.000 0.000 0.314 693 F C -0.409 175.776 175.800 0.643 0.000 1.096 693 F CA -1.083 57.171 58.000 0.423 0.000 0.953 693 F CB 1.723 40.934 39.000 0.352 0.000 1.345 693 F HN 0.672 nan 8.300 nan 0.000 0.468 694 A N 0.770 124.046 122.820 0.760 0.000 2.515 694 A HA 0.871 5.191 4.320 -0.000 0.000 0.296 694 A C -0.942 176.923 177.584 0.469 0.000 1.094 694 A CA -0.345 51.978 52.037 0.477 0.000 0.718 694 A CB 1.526 20.635 19.000 0.181 0.000 1.307 694 A HN 1.304 nan 8.150 nan 0.000 0.408 695 T N -1.271 113.539 114.554 0.427 0.000 2.900 695 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 695 T C -0.088 174.710 174.700 0.165 0.000 1.044 695 T CA -0.125 62.190 62.100 0.358 0.000 0.995 695 T CB 1.786 70.995 68.868 0.569 0.000 1.072 695 T HN 1.632 nan 8.240 nan 0.000 0.473 696 G N 0.309 109.118 108.800 0.014 0.000 2.530 696 G HA2 0.596 4.556 3.960 -0.000 0.000 0.316 696 G HA3 0.596 4.556 3.960 -0.000 0.000 0.316 696 G C -0.945 173.829 174.900 -0.210 0.000 1.298 696 G CA -0.661 44.380 45.100 -0.097 0.000 0.948 696 G HN 0.884 nan 8.290 nan 0.000 0.486 697 S N 0.187 115.714 115.700 -0.288 0.000 2.667 697 S HA 0.664 5.134 4.470 -0.000 0.000 0.292 697 S C 1.375 175.902 174.600 -0.122 0.000 1.126 697 S CA 0.182 58.198 58.200 -0.308 0.000 0.881 697 S CB 1.566 64.362 63.200 -0.673 0.000 1.132 697 S HN 0.970 nan 8.310 nan 0.000 0.492 698 G N 0.759 109.515 108.800 -0.074 0.000 2.598 698 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.215 698 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.215 698 G C 0.580 175.492 174.900 0.021 0.000 1.131 698 G CA 0.799 45.890 45.100 -0.014 0.000 0.785 698 G HN 0.841 nan 8.290 nan 0.000 0.539 699 D N -1.020 119.399 120.400 0.032 0.000 2.324 699 D HA 0.047 4.687 4.640 -0.000 0.000 0.235 699 D C 1.099 177.457 176.300 0.096 0.000 1.095 699 D CA -0.344 53.708 54.000 0.086 0.000 0.871 699 D CB -0.983 39.906 40.800 0.148 0.000 0.906 699 D HN 0.145 nan 8.370 nan 0.000 0.522 700 C N -0.499 118.843 119.300 0.071 0.000 4.392 700 C HA -0.154 4.306 4.460 -0.000 0.000 0.280 700 C C 0.253 175.321 174.990 0.130 0.000 1.381 700 C CA 0.144 59.219 59.018 0.095 0.000 1.871 700 C CB -2.601 25.208 27.740 0.115 0.000 1.323 700 C HN 0.449 nan 8.230 nan 0.000 0.772 701 K N 0.129 120.600 120.400 0.119 0.000 2.318 701 K HA 0.768 5.088 4.320 -0.000 0.000 0.249 701 K C -0.299 176.372 176.600 0.119 0.000 0.942 701 K CA 0.130 56.518 56.287 0.169 0.000 0.808 701 K CB 2.091 34.715 32.500 0.206 0.000 1.189 701 K HN 0.283 nan 8.250 nan 0.000 0.428 702 A N 2.712 125.582 122.820 0.083 0.000 2.331 702 A HA 0.613 4.933 4.320 -0.000 0.000 0.320 702 A C -0.785 176.796 177.584 -0.006 0.000 1.138 702 A CA -0.750 51.293 52.037 0.010 0.000 0.790 702 A CB 0.809 19.752 19.000 -0.095 0.000 1.206 702 A HN 0.726 nan 8.150 nan 0.000 0.470 703 R N 1.429 121.946 120.500 0.030 0.000 2.686 703 R HA 0.617 4.957 4.340 -0.000 0.000 0.286 703 R C -1.262 174.820 176.300 -0.362 0.000 0.969 703 R CA -0.572 55.361 56.100 -0.279 0.000 0.898 703 R CB 2.212 32.203 30.300 -0.514 0.000 1.183 703 R HN 0.687 nan 8.270 nan 0.000 0.456 704 I N 2.255 122.532 120.570 -0.489 0.000 2.339 704 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 704 I C -0.824 174.985 176.117 -0.514 0.000 0.994 704 I CA -0.464 60.680 61.300 -0.260 0.000 1.191 704 I CB 0.875 38.871 38.000 -0.007 0.000 1.343 704 I HN 0.372 nan 8.210 nan 0.000 0.458 705 W N 6.338 127.425 121.300 -0.355 0.000 2.719 705 W HA 0.608 5.269 4.660 0.000 0.000 0.352 705 W C -0.506 175.803 176.519 -0.350 0.000 1.085 705 W CA -0.723 56.319 57.345 -0.505 0.000 1.187 705 W CB 1.162 29.971 29.460 -1.084 0.000 1.417 705 W HN 0.251 nan 8.180 nan 0.000 0.557 706 K N 1.208 121.670 120.400 0.102 0.000 2.464 706 K HA 0.676 4.996 4.320 -0.000 0.000 0.253 706 K C -1.709 175.148 176.600 0.428 0.000 0.933 706 K CA -0.921 55.447 56.287 0.136 0.000 0.801 706 K CB 2.351 34.708 32.500 -0.237 0.000 1.271 706 K HN 0.606 nan 8.250 nan 0.000 0.430 707 Y N -0.502 120.071 120.300 0.456 0.000 2.581 707 Y HA 0.697 5.247 4.550 0.000 0.000 0.345 707 Y C -1.442 174.642 175.900 0.306 0.000 1.036 707 Y CA -0.961 57.370 58.100 0.386 0.000 1.042 707 Y CB 2.027 40.717 38.460 0.384 0.000 1.289 707 Y HN 0.890 nan 8.280 nan 0.000 0.471 708 K N -0.287 120.330 120.400 0.362 0.000 2.579 708 K HA 0.765 5.085 4.320 -0.000 0.000 0.284 708 K C -1.447 175.252 176.600 0.165 0.000 0.990 708 K CA -0.972 55.390 56.287 0.125 0.000 0.880 708 K CB 1.156 33.539 32.500 -0.195 0.000 1.488 708 K HN 0.984 nan 8.250 nan 0.000 0.425 709 K N 0.503 120.968 120.400 0.107 0.000 2.382 709 K HA 0.582 4.902 4.320 -0.000 0.000 0.275 709 K C 0.255 176.875 176.600 0.034 0.000 1.009 709 K CA 0.431 56.773 56.287 0.092 0.000 0.970 709 K CB -0.352 32.193 32.500 0.075 0.000 0.934 709 K HN 0.751 nan 8.250 nan 0.000 0.479 710 I N 0.000 120.586 120.570 0.027 0.000 2.984 710 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 710 I CA 0.000 61.300 61.300 0.001 0.000 1.566 710 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 710 I HN 0.000 nan 8.210 nan 0.000 0.494