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 2wg3_1_D DATA FIRST_RESID 215 DATA SEQUENCE NcFcIQEVVS GLRQPVGALH SGDGSQRLFI LEKEGYVKIL TPEGEIFKEP DATA SEQUENCE YLDIHKLVQS GIKGGDERGL LSLAFHPNYK KNGKLYVSYT TNXXXXXXXX DATA SEQUENCE XDHILRVVEY TVSRKNPHQV DLRTARVFLE VAELHRKHLG GQLLFGPDGF DATA SEQUENCE LYIILGDGMI TLDDMEEMDG LSDFTGSVLR LDVDTDMcNV PYSIPRSNPH DATA SEQUENCE FNSTNQPPEV FAHGLHDPGR cAVDRHPTDI NINLTILcSD SXXXXXXSAR DATA SEQUENCE ILQIIKGKDY ESEPSLLEFK PFSNGPLVGG FVYRGcQSER LYGSYVFGDR DATA SEQUENCE NGNFLTLQQS PVTKQWQEKP LcLGTSGScR GYFSGHILGF GEDELGEVYI DATA SEQUENCE LSSSKSMTQT HNGKLYKIVD PKRPLMPEEc RATVQPAQTL TSEcSRLcRN DATA SEQUENCE GYcTPTGKcc cSPGWEGDFc RTAK 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 215 N HA 0.000 nan 4.740 nan 0.000 0.220 215 N C 0.000 175.412 175.510 -0.164 0.000 1.280 215 N CA 0.000 52.978 53.050 -0.120 0.000 0.885 215 N CB 0.000 38.438 38.487 -0.083 0.000 1.341 216 c N -0.012 118.481 118.600 -0.178 0.000 2.423 216 c HA 0.686 5.256 4.570 0.000 0.000 0.378 216 c C 0.690 174.558 174.090 -0.371 0.000 1.244 216 c CA -0.545 55.712 56.329 -0.120 0.000 1.978 216 c CB 0.345 42.858 42.510 0.005 0.000 2.252 216 c HN 0.327 nan 8.230 nan 0.000 0.526 217 F N -0.293 119.610 119.950 -0.078 0.000 2.518 217 F HA 0.649 5.176 4.527 0.000 0.000 0.338 217 F C 0.471 176.215 175.800 -0.093 0.000 1.065 217 F CA -0.389 57.547 58.000 -0.107 0.000 1.012 217 F CB 0.830 39.734 39.000 -0.161 0.000 1.297 217 F HN 0.540 nan 8.300 nan 0.000 0.489 218 c N 0.936 119.585 118.600 0.081 0.000 2.971 218 c HA 0.769 5.339 4.570 0.000 0.000 0.310 218 c C -0.344 173.747 174.090 0.002 0.000 1.285 218 c CA -1.319 55.023 56.329 0.022 0.000 1.593 218 c CB 1.194 43.709 42.510 0.008 0.000 2.076 218 c HN 0.723 nan 8.230 nan 0.000 0.472 219 I N -0.069 120.499 120.570 -0.003 0.000 2.525 219 I HA 0.688 4.858 4.170 0.000 0.000 0.301 219 I C -0.701 175.496 176.117 0.134 0.000 0.992 219 I CA -0.317 60.997 61.300 0.023 0.000 1.162 219 I CB 1.534 39.460 38.000 -0.124 0.000 1.332 219 I HN 0.854 nan 8.210 nan 0.000 0.458 220 Q N 4.346 124.266 119.800 0.201 0.000 2.290 220 Q HA 0.274 4.614 4.340 0.000 0.000 0.269 220 Q C -1.040 175.092 176.000 0.219 0.000 1.016 220 Q CA -0.589 55.322 55.803 0.181 0.000 0.754 220 Q CB 1.945 30.730 28.738 0.079 0.000 1.247 220 Q HN 0.818 nan 8.270 nan 0.000 0.451 221 E N 2.601 122.913 120.200 0.186 0.000 2.376 221 E HA 0.045 4.395 4.350 0.000 0.000 0.266 221 E C -0.266 176.292 176.600 -0.071 0.000 1.009 221 E CA 0.003 56.328 56.400 -0.123 0.000 0.902 221 E CB 0.973 30.609 29.700 -0.106 0.000 0.972 221 E HN 0.590 nan 8.360 nan 0.000 0.439 222 V N 4.634 124.480 119.914 -0.113 0.000 2.806 222 V HA 0.140 4.260 4.120 0.000 0.000 0.239 222 V C 0.217 176.259 176.094 -0.086 0.000 1.113 222 V CA 0.204 62.477 62.300 -0.045 0.000 1.137 222 V CB 1.300 33.139 31.823 0.028 0.000 0.865 222 V HN 0.530 nan 8.190 nan 0.000 0.482 223 V N -0.094 119.745 119.914 -0.125 0.000 3.120 223 V HA 0.755 4.875 4.120 0.000 0.000 0.303 223 V C -0.767 175.253 176.094 -0.123 0.000 1.238 223 V CA 0.349 62.582 62.300 -0.111 0.000 1.008 223 V CB 2.524 34.286 31.823 -0.102 0.000 1.064 223 V HN 0.504 nan 8.190 nan 0.000 0.434 224 S N 2.957 118.604 115.700 -0.089 0.000 2.921 224 S HA 0.861 5.331 4.470 0.000 0.000 0.315 224 S C 0.928 175.505 174.600 -0.039 0.000 1.087 224 S CA 0.003 58.164 58.200 -0.064 0.000 0.877 224 S CB 1.162 64.333 63.200 -0.048 0.000 1.340 224 S HN 2.702 nan 8.310 nan 0.000 0.622 225 G N 0.050 108.843 108.800 -0.013 0.000 2.179 225 G HA2 -0.196 3.764 3.960 0.000 0.000 0.257 225 G HA3 -0.196 3.764 3.960 0.000 0.000 0.257 225 G C -0.195 174.704 174.900 -0.002 0.000 1.010 225 G CA 0.526 45.625 45.100 -0.002 0.000 0.736 225 G HN 0.716 nan 8.290 nan 0.000 0.513 226 L N -0.710 120.513 121.223 -0.001 0.000 2.371 226 L HA 0.573 4.913 4.340 0.000 0.000 0.272 226 L C 0.938 177.815 176.870 0.012 0.000 1.124 226 L CA -0.943 53.896 54.840 -0.002 0.000 0.816 226 L CB 1.162 43.220 42.059 -0.002 0.000 1.129 226 L HN 0.185 nan 8.230 nan 0.000 0.448 227 R N 2.990 123.491 120.500 0.001 0.000 2.239 227 R HA 0.214 4.554 4.340 0.000 0.000 0.332 227 R C -0.578 175.721 176.300 -0.000 0.000 0.988 227 R CA -0.179 55.912 56.100 -0.014 0.000 0.859 227 R CB 0.323 30.613 30.300 -0.017 0.000 1.148 227 R HN 0.601 nan 8.270 nan 0.000 0.482 228 Q N 2.800 122.587 119.800 -0.023 0.000 2.460 228 Q HA -0.143 4.197 4.340 0.000 0.000 0.311 228 Q C -2.128 173.891 176.000 0.031 0.000 1.396 228 Q CA 0.381 56.182 55.803 -0.003 0.000 0.838 228 Q CB -1.231 27.505 28.738 -0.004 0.000 1.140 228 Q HN 0.565 nan 8.270 nan 0.000 0.415 229 P HA 0.040 nan 4.420 nan 0.000 0.276 229 P C 0.658 177.983 177.300 0.042 0.000 1.235 229 P CA 0.153 63.279 63.100 0.044 0.000 0.772 229 P CB 1.442 33.163 31.700 0.035 0.000 0.871 230 V N 0.639 120.586 119.914 0.055 0.000 3.635 230 V HA 0.598 4.718 4.120 0.000 0.000 0.266 230 V C 0.560 176.696 176.094 0.070 0.000 1.316 230 V CA 0.810 63.143 62.300 0.056 0.000 1.060 230 V CB 0.024 31.888 31.823 0.069 0.000 0.820 230 V HN 0.677 nan 8.190 nan 0.000 0.447 231 G N -0.835 108.013 108.800 0.081 0.000 2.506 231 G HA2 0.791 4.751 3.960 0.000 0.000 0.292 231 G HA3 0.791 4.751 3.960 0.000 0.000 0.292 231 G C -1.623 173.334 174.900 0.095 0.000 1.425 231 G CA -0.156 45.006 45.100 0.104 0.000 0.788 231 G HN 1.137 nan 8.290 nan 0.000 0.490 232 A N -0.248 122.633 122.820 0.101 0.000 2.520 232 A HA 0.970 5.290 4.320 0.000 0.000 0.298 232 A C -0.768 176.877 177.584 0.102 0.000 1.051 232 A CA -0.232 51.846 52.037 0.070 0.000 0.690 232 A CB 1.401 20.377 19.000 -0.039 0.000 1.281 232 A HN 2.235 nan 8.150 nan 0.000 0.402 233 L N -0.278 121.035 121.223 0.150 0.000 2.775 233 L HA 0.826 5.167 4.340 0.000 0.000 0.263 233 L C -0.695 176.324 176.870 0.249 0.000 1.017 233 L CA -1.138 53.807 54.840 0.175 0.000 0.891 233 L CB 1.549 43.695 42.059 0.145 0.000 1.482 233 L HN 1.030 nan 8.230 nan 0.000 0.410 234 H N -0.881 118.270 119.070 0.136 0.000 2.517 234 H HA 0.667 5.223 4.556 0.000 0.000 0.346 234 H C 0.442 175.686 175.328 -0.139 0.000 1.222 234 H CA -0.267 55.822 56.048 0.069 0.000 1.314 234 H CB 1.589 31.359 29.762 0.013 0.000 1.609 234 H HN 0.666 nan 8.280 nan 0.000 0.571 235 S N -0.385 115.031 115.700 -0.473 0.000 2.540 235 S HA 0.214 4.684 4.470 0.000 0.000 0.218 235 S C 1.557 175.944 174.600 -0.355 0.000 0.977 235 S CA -0.141 57.381 58.200 -1.129 0.000 0.918 235 S CB -0.472 61.656 63.200 -1.787 0.000 0.806 235 S HN 1.404 nan 8.310 nan 0.000 0.496 236 G N 2.971 111.836 108.800 0.108 0.000 2.198 236 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 236 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 236 G C 0.182 175.154 174.900 0.120 0.000 1.025 236 G CA 0.465 45.689 45.100 0.207 0.000 0.769 236 G HN 0.772 nan 8.290 nan 0.000 0.507 237 D N -1.383 119.079 120.400 0.102 0.000 2.395 237 D HA 0.386 5.026 4.640 0.000 0.000 0.213 237 D C 1.723 178.068 176.300 0.075 0.000 1.110 237 D CA 0.424 54.491 54.000 0.111 0.000 0.835 237 D CB -0.372 40.535 40.800 0.179 0.000 0.965 237 D HN 1.452 nan 8.370 nan 0.000 0.505 238 G N 0.694 109.531 108.800 0.061 0.000 2.176 238 G HA2 -0.368 3.592 3.960 0.000 0.000 0.253 238 G HA3 -0.368 3.592 3.960 0.000 0.000 0.253 238 G C 1.202 176.120 174.900 0.031 0.000 0.979 238 G CA 0.759 45.879 45.100 0.035 0.000 0.641 238 G HN 0.656 nan 8.290 nan 0.000 0.530 239 S N -0.329 115.398 115.700 0.046 0.000 2.489 239 S HA 0.136 4.606 4.470 0.000 0.000 0.228 239 S C 1.399 176.011 174.600 0.020 0.000 0.995 239 S CA 1.382 59.609 58.200 0.045 0.000 0.934 239 S CB -0.204 63.040 63.200 0.073 0.000 0.771 239 S HN 1.139 nan 8.310 nan 0.000 0.522 240 Q N -0.249 119.557 119.800 0.010 0.000 2.452 240 Q HA -0.196 4.144 4.340 0.000 0.000 0.248 240 Q C -0.335 175.639 176.000 -0.043 0.000 0.874 240 Q CA 0.669 56.463 55.803 -0.015 0.000 1.208 240 Q CB -1.492 27.233 28.738 -0.021 0.000 1.569 240 Q HN 0.661 nan 8.270 nan 0.000 0.579 241 R N 0.256 120.721 120.500 -0.058 0.000 2.694 241 R HA 0.387 4.727 4.340 0.000 0.000 0.268 241 R C -0.225 175.941 176.300 -0.224 0.000 1.061 241 R CA -0.154 55.826 56.100 -0.200 0.000 1.133 241 R CB 0.413 30.510 30.300 -0.338 0.000 1.020 241 R HN 0.016 nan 8.270 nan 0.000 0.475 242 L N 2.691 123.718 121.223 -0.326 0.000 2.341 242 L HA 0.397 4.737 4.340 0.000 0.000 0.278 242 L C -1.319 175.342 176.870 -0.348 0.000 1.005 242 L CA -0.147 54.556 54.840 -0.229 0.000 0.818 242 L CB 1.265 43.180 42.059 -0.239 0.000 1.259 242 L HN 0.401 nan 8.230 nan 0.000 0.418 243 F N 5.642 125.572 119.950 -0.033 0.000 2.332 243 F HA 0.460 4.987 4.527 0.000 0.000 0.368 243 F C 0.094 175.921 175.800 0.044 0.000 1.110 243 F CA -0.341 57.678 58.000 0.032 0.000 1.087 243 F CB 0.732 39.809 39.000 0.128 0.000 1.235 243 F HN 0.201 nan 8.300 nan 0.000 0.470 244 I N 5.166 125.818 120.570 0.137 0.000 2.301 244 I HA 0.162 4.333 4.170 0.000 0.000 0.292 244 I C -0.630 175.573 176.117 0.143 0.000 1.046 244 I CA -0.568 60.790 61.300 0.096 0.000 1.282 244 I CB 0.524 38.537 38.000 0.023 0.000 1.409 244 I HN 0.278 nan 8.210 nan 0.000 0.484 245 L N 7.560 128.866 121.223 0.140 0.000 2.380 245 L HA 0.273 4.613 4.340 0.000 0.000 0.273 245 L C 0.232 177.172 176.870 0.116 0.000 1.138 245 L CA 0.407 55.328 54.840 0.136 0.000 0.832 245 L CB 0.093 42.221 42.059 0.115 0.000 1.124 245 L HN 0.532 nan 8.230 nan 0.000 0.454 246 E N 2.139 122.419 120.200 0.135 0.000 2.222 246 E HA 0.226 4.577 4.350 0.000 0.000 0.267 246 E C 0.107 176.773 176.600 0.110 0.000 0.884 246 E CA -0.692 55.789 56.400 0.136 0.000 0.764 246 E CB 2.148 31.969 29.700 0.202 0.000 1.169 246 E HN 0.413 nan 8.360 nan 0.000 0.413 247 K N 1.875 122.325 120.400 0.084 0.000 2.063 247 K HA -0.205 4.115 4.320 0.000 0.000 0.208 247 K C 1.019 177.640 176.600 0.034 0.000 1.048 247 K CA 1.542 57.864 56.287 0.058 0.000 0.928 247 K CB 0.168 32.698 32.500 0.050 0.000 0.713 247 K HN 0.467 nan 8.250 nan 0.000 0.442 248 E N -1.209 119.019 120.200 0.046 0.000 2.401 248 E HA -0.070 4.280 4.350 0.000 0.000 0.199 248 E C 0.456 176.939 176.600 -0.196 0.000 1.023 248 E CA 0.611 57.005 56.400 -0.010 0.000 0.859 248 E CB 0.183 29.935 29.700 0.087 0.000 0.780 248 E HN 0.559 nan 8.360 nan 0.000 0.523 249 G N 0.138 108.797 108.800 -0.237 0.000 2.337 249 G HA2 -0.173 3.787 3.960 0.000 0.000 0.134 249 G HA3 -0.173 3.787 3.960 0.000 0.000 0.134 249 G C -0.833 173.759 174.900 -0.514 0.000 1.052 249 G CA -0.753 44.137 45.100 -0.349 0.000 0.737 249 G HN 0.107 nan 8.290 nan 0.000 0.485 250 Y N -1.289 119.015 120.300 0.006 0.000 2.524 250 Y HA 0.732 5.282 4.550 0.000 0.000 0.344 250 Y C 0.264 176.196 175.900 0.054 0.000 1.012 250 Y CA -1.406 56.703 58.100 0.015 0.000 1.068 250 Y CB 2.395 40.863 38.460 0.013 0.000 1.249 250 Y HN 0.134 nan 8.280 nan 0.000 0.468 251 V N 2.949 123.029 119.914 0.276 0.000 2.531 251 V HA 0.454 4.574 4.120 0.000 0.000 0.301 251 V C -0.616 175.679 176.094 0.335 0.000 1.034 251 V CA -1.254 61.233 62.300 0.312 0.000 0.865 251 V CB 1.539 33.600 31.823 0.397 0.000 0.995 251 V HN 0.596 nan 8.190 nan 0.000 0.424 252 K N 4.499 125.046 120.400 0.244 0.000 2.203 252 K HA 0.666 4.986 4.320 0.000 0.000 0.251 252 K C -0.879 175.761 176.600 0.067 0.000 0.944 252 K CA -0.632 55.749 56.287 0.157 0.000 0.829 252 K CB 2.993 35.532 32.500 0.065 0.000 1.125 252 K HN 0.499 nan 8.250 nan 0.000 0.430 253 I N 2.635 123.219 120.570 0.023 0.000 2.353 253 I HA 0.222 4.392 4.170 0.000 0.000 0.293 253 I C -0.352 175.660 176.117 -0.175 0.000 0.992 253 I CA -0.980 60.200 61.300 -0.199 0.000 1.268 253 I CB 1.133 39.095 38.000 -0.063 0.000 1.387 253 I HN 0.269 nan 8.210 nan 0.000 0.478 254 L N 7.252 128.310 121.223 -0.274 0.000 2.305 254 L HA 0.485 4.826 4.340 0.000 0.000 0.284 254 L C 0.308 177.019 176.870 -0.265 0.000 1.013 254 L CA 0.014 54.703 54.840 -0.251 0.000 0.819 254 L CB 1.579 43.510 42.059 -0.212 0.000 1.227 254 L HN 0.702 nan 8.230 nan 0.000 0.417 255 T N 2.264 116.647 114.554 -0.285 0.000 2.882 255 T HA 0.416 4.766 4.350 0.000 0.000 0.287 255 T C -1.777 172.825 174.700 -0.162 0.000 1.014 255 T CA -1.403 60.558 62.100 -0.231 0.000 1.049 255 T CB 0.862 69.547 68.868 -0.306 0.000 1.001 255 T HN 0.596 nan 8.240 nan 0.000 0.525 256 P HA -0.053 nan 4.420 nan 0.000 0.225 256 P C 0.882 178.139 177.300 -0.072 0.000 1.148 256 P CA 0.950 64.005 63.100 -0.074 0.000 0.779 256 P CB 0.098 31.771 31.700 -0.046 0.000 0.780 257 E N -0.936 119.208 120.200 -0.094 0.000 2.482 257 E HA 0.113 4.463 4.350 0.000 0.000 0.196 257 E C 1.261 177.800 176.600 -0.102 0.000 1.047 257 E CA 0.614 56.961 56.400 -0.089 0.000 0.869 257 E CB -0.296 29.348 29.700 -0.094 0.000 0.836 257 E HN 0.307 nan 8.360 nan 0.000 0.520 258 G N 1.931 110.656 108.800 -0.125 0.000 2.184 258 G HA2 -0.191 3.769 3.960 0.000 0.000 0.206 258 G HA3 -0.191 3.769 3.960 0.000 0.000 0.206 258 G C -0.048 174.758 174.900 -0.155 0.000 0.995 258 G CA 0.026 45.054 45.100 -0.120 0.000 0.651 258 G HN 0.272 nan 8.290 nan 0.000 0.511 259 E N 1.245 121.314 120.200 -0.217 0.000 2.202 259 E HA 0.662 5.012 4.350 0.000 0.000 0.272 259 E C -0.201 176.195 176.600 -0.339 0.000 0.951 259 E CA -1.041 55.205 56.400 -0.256 0.000 0.813 259 E CB 1.996 31.534 29.700 -0.270 0.000 1.151 259 E HN 0.107 nan 8.360 nan 0.000 0.398 260 I N 2.076 122.489 120.570 -0.262 0.000 2.474 260 I HA 0.178 4.348 4.170 0.000 0.000 0.287 260 I C 0.217 176.181 176.117 -0.256 0.000 1.048 260 I CA -0.674 60.491 61.300 -0.226 0.000 1.383 260 I CB -0.217 37.711 38.000 -0.120 0.000 1.412 260 I HN 0.459 nan 8.210 nan 0.000 0.531 261 F N 5.163 125.048 119.950 -0.107 0.000 2.467 261 F HA 0.156 4.683 4.527 0.000 0.000 0.362 261 F C 1.667 177.432 175.800 -0.058 0.000 1.090 261 F CA -0.034 57.913 58.000 -0.088 0.000 1.202 261 F CB 0.502 39.449 39.000 -0.090 0.000 1.113 261 F HN 0.492 nan 8.300 nan 0.000 0.541 262 K N 1.646 122.131 120.400 0.142 0.000 2.063 262 K HA -0.197 4.124 4.320 0.000 0.000 0.208 262 K C 0.385 177.020 176.600 0.058 0.000 1.048 262 K CA 1.228 57.549 56.287 0.056 0.000 0.928 262 K CB -0.017 32.504 32.500 0.035 0.000 0.713 262 K HN 0.565 nan 8.250 nan 0.000 0.442 263 E N 1.809 122.064 120.200 0.092 0.000 2.328 263 E HA 0.057 4.407 4.350 0.000 0.000 0.265 263 E C -2.461 174.201 176.600 0.103 0.000 1.057 263 E CA -1.905 54.535 56.400 0.067 0.000 0.916 263 E CB 0.928 30.649 29.700 0.035 0.000 0.993 263 E HN 0.068 nan 8.360 nan 0.000 0.446 264 P HA -0.031 nan 4.420 nan 0.000 0.269 264 P C -0.399 177.026 177.300 0.207 0.000 1.215 264 P CA 0.120 63.315 63.100 0.158 0.000 0.780 264 P CB 0.373 32.176 31.700 0.172 0.000 0.898 265 Y N 2.822 123.212 120.300 0.151 0.000 2.263 265 Y HA 0.115 4.666 4.550 0.000 0.000 0.292 265 Y C 0.367 176.329 175.900 0.103 0.000 1.130 265 Y CA 0.717 58.927 58.100 0.182 0.000 1.179 265 Y CB 0.243 38.922 38.460 0.365 0.000 0.998 265 Y HN 0.185 nan 8.280 nan 0.000 0.532 266 L N 1.238 122.450 121.223 -0.018 0.000 2.436 266 L HA 0.386 4.726 4.340 0.000 0.000 0.268 266 L C -2.061 174.785 176.870 -0.041 0.000 0.974 266 L CA -0.607 54.107 54.840 -0.210 0.000 0.826 266 L CB 1.956 43.825 42.059 -0.315 0.000 1.291 266 L HN 0.028 nan 8.230 nan 0.000 0.406 267 D N 4.899 125.253 120.400 -0.077 0.000 2.420 267 D HA 0.328 4.968 4.640 0.000 0.000 0.255 267 D C -0.119 176.108 176.300 -0.122 0.000 1.185 267 D CA -0.209 53.797 54.000 0.010 0.000 0.904 267 D CB 0.782 41.698 40.800 0.193 0.000 1.102 267 D HN 0.573 nan 8.370 nan 0.000 0.534 268 I N 1.472 121.888 120.570 -0.256 0.000 3.654 268 I HA 0.265 4.435 4.170 0.000 0.000 0.337 268 I C 1.481 177.386 176.117 -0.353 0.000 1.568 268 I CA -0.620 60.489 61.300 -0.320 0.000 1.115 268 I CB 0.105 37.837 38.000 -0.446 0.000 1.300 268 I HN 0.261 nan 8.210 nan 0.000 0.471 269 H N 2.659 121.483 119.070 -0.410 0.000 2.423 269 H HA -0.076 4.480 4.556 0.000 0.000 0.297 269 H C 1.235 176.435 175.328 -0.213 0.000 1.075 269 H CA 1.761 57.560 56.048 -0.415 0.000 1.342 269 H CB -0.150 29.244 29.762 -0.613 0.000 1.395 269 H HN 0.422 nan 8.280 nan 0.000 0.530 270 K N 1.607 121.502 120.400 -0.842 0.000 2.155 270 K HA 0.058 4.379 4.320 0.000 0.000 0.203 270 K C 2.460 178.913 176.600 -0.245 0.000 1.052 270 K CA 0.895 56.888 56.287 -0.491 0.000 0.948 270 K CB -0.754 31.491 32.500 -0.426 0.000 0.728 270 K HN 0.310 nan 8.250 nan 0.000 0.448 271 L N 0.955 122.038 121.223 -0.233 0.000 2.376 271 L HA 0.047 4.387 4.340 0.000 0.000 0.219 271 L C 0.056 176.883 176.870 -0.073 0.000 1.133 271 L CA 0.072 54.838 54.840 -0.123 0.000 0.816 271 L CB -0.164 41.810 42.059 -0.142 0.000 0.933 271 L HN -0.067 nan 8.230 nan 0.000 0.449 272 V N -0.304 119.524 119.914 -0.143 0.000 2.472 272 V HA 0.224 4.344 4.120 0.000 0.000 0.290 272 V C -0.123 175.966 176.094 -0.007 0.000 1.037 272 V CA -0.652 61.623 62.300 -0.042 0.000 0.908 272 V CB 1.677 33.426 31.823 -0.124 0.000 0.985 272 V HN 0.030 nan 8.190 nan 0.000 0.454 273 Q N 3.246 123.072 119.800 0.044 0.000 2.456 273 Q HA 0.385 4.725 4.340 0.000 0.000 0.234 273 Q C 0.018 176.049 176.000 0.051 0.000 1.061 273 Q CA -0.133 55.686 55.803 0.027 0.000 0.896 273 Q CB 0.896 29.635 28.738 0.001 0.000 1.233 273 Q HN 0.973 nan 8.270 nan 0.000 0.506 274 S N 0.893 116.617 115.700 0.040 0.000 2.652 274 S HA 0.798 5.269 4.470 0.000 0.000 0.270 274 S C 0.475 175.108 174.600 0.054 0.000 1.243 274 S CA -0.546 57.683 58.200 0.049 0.000 0.999 274 S CB 1.372 64.594 63.200 0.036 0.000 0.973 274 S HN 0.609 nan 8.310 nan 0.000 0.544 275 G N -0.259 108.575 108.800 0.057 0.000 2.415 275 G HA2 0.468 4.429 3.960 0.000 0.000 0.269 275 G HA3 0.468 4.429 3.960 0.000 0.000 0.269 275 G C 0.418 175.344 174.900 0.043 0.000 1.209 275 G CA -0.796 44.338 45.100 0.057 0.000 0.835 275 G HN 0.686 nan 8.290 nan 0.000 0.534 276 I N -0.571 120.024 120.570 0.043 0.000 3.265 276 I HA 0.303 4.473 4.170 0.000 0.000 0.282 276 I C 1.114 177.247 176.117 0.027 0.000 1.207 276 I CA -0.115 61.206 61.300 0.034 0.000 1.449 276 I CB -0.582 37.441 38.000 0.038 0.000 1.121 276 I HN 0.557 nan 8.210 nan 0.000 0.442 277 K N 0.792 121.210 120.400 0.030 0.000 2.246 277 K HA 0.765 5.086 4.320 0.000 0.000 0.239 277 K C 0.280 176.893 176.600 0.022 0.000 1.089 277 K CA -0.880 55.421 56.287 0.024 0.000 0.892 277 K CB 0.257 32.774 32.500 0.027 0.000 1.334 277 K HN -0.045 nan 8.250 nan 0.000 0.507 278 G N -1.388 107.422 108.800 0.018 0.000 2.432 278 G HA2 0.391 4.351 3.960 0.000 0.000 0.257 278 G HA3 0.391 4.351 3.960 0.000 0.000 0.257 278 G C 0.771 175.690 174.900 0.032 0.000 1.238 278 G CA -0.080 45.031 45.100 0.018 0.000 0.838 278 G HN 1.096 nan 8.290 nan 0.000 0.547 279 G N 1.187 110.011 108.800 0.041 0.000 2.241 279 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 279 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 279 G C 0.411 175.350 174.900 0.064 0.000 0.998 279 G CA 0.394 45.526 45.100 0.054 0.000 0.621 279 G HN 0.840 nan 8.290 nan 0.000 0.519 280 D N 1.399 121.833 120.400 0.058 0.000 2.374 280 D HA 0.339 4.979 4.640 0.000 0.000 0.240 280 D C 1.277 177.621 176.300 0.073 0.000 1.229 280 D CA -0.109 53.931 54.000 0.068 0.000 0.895 280 D CB 0.306 41.143 40.800 0.061 0.000 1.046 280 D HN 0.558 nan 8.370 nan 0.000 0.498 281 E N 2.296 122.549 120.200 0.088 0.000 2.502 281 E HA 0.009 4.359 4.350 0.000 0.000 0.194 281 E C 0.311 176.966 176.600 0.092 0.000 1.062 281 E CA 0.060 56.515 56.400 0.091 0.000 0.867 281 E CB 0.560 30.323 29.700 0.105 0.000 0.888 281 E HN 0.252 nan 8.360 nan 0.000 0.510 282 R N 0.446 121.002 120.500 0.094 0.000 2.539 282 R HA 0.399 4.739 4.340 0.000 0.000 0.275 282 R C 0.453 176.807 176.300 0.089 0.000 1.077 282 R CA 0.402 56.562 56.100 0.101 0.000 1.097 282 R CB 1.104 31.470 30.300 0.112 0.000 1.018 282 R HN 0.146 nan 8.270 nan 0.000 0.483 283 G N 0.931 109.791 108.800 0.100 0.000 2.302 283 G HA2 -0.019 3.942 3.960 0.000 0.000 0.264 283 G HA3 -0.019 3.942 3.960 0.000 0.000 0.264 283 G C -1.942 173.027 174.900 0.115 0.000 1.335 283 G CA -1.027 44.125 45.100 0.087 0.000 0.982 283 G HN 0.422 nan 8.290 nan 0.000 0.473 284 L N 1.372 122.643 121.223 0.080 0.000 2.418 284 L HA 0.610 4.950 4.340 0.000 0.000 0.274 284 L C 1.043 177.974 176.870 0.102 0.000 1.135 284 L CA 0.146 55.042 54.840 0.093 0.000 0.870 284 L CB 0.301 42.378 42.059 0.030 0.000 1.154 284 L HN 0.583 nan 8.230 nan 0.000 0.462 285 L N 2.779 124.075 121.223 0.121 0.000 2.349 285 L HA 0.301 4.642 4.340 0.000 0.000 0.200 285 L C 0.849 177.771 176.870 0.087 0.000 1.064 285 L CA 0.449 55.349 54.840 0.100 0.000 0.821 285 L CB 0.163 42.280 42.059 0.097 0.000 1.027 285 L HN 0.754 nan 8.230 nan 0.000 0.476 286 S N -1.323 114.425 115.700 0.080 0.000 2.643 286 S HA 0.645 5.115 4.470 0.000 0.000 0.270 286 S C -2.106 172.515 174.600 0.035 0.000 1.166 286 S CA -0.501 57.735 58.200 0.059 0.000 0.815 286 S CB 1.597 64.824 63.200 0.045 0.000 1.139 286 S HN -0.031 nan 8.310 nan 0.000 0.472 287 L N 1.698 122.921 121.223 0.001 0.000 2.472 287 L HA 0.953 5.293 4.340 0.000 0.000 0.260 287 L C -0.945 175.861 176.870 -0.107 0.000 0.963 287 L CA 0.026 54.815 54.840 -0.085 0.000 0.829 287 L CB 1.680 43.648 42.059 -0.151 0.000 1.348 287 L HN 0.993 nan 8.230 nan 0.000 0.408 288 A N 3.274 126.023 122.820 -0.118 0.000 2.435 288 A HA 0.835 5.155 4.320 0.000 0.000 0.304 288 A C -1.689 175.850 177.584 -0.074 0.000 1.064 288 A CA -0.372 51.669 52.037 0.006 0.000 0.727 288 A CB 0.973 20.068 19.000 0.158 0.000 1.284 288 A HN 0.489 nan 8.150 nan 0.000 0.415 289 F N 1.798 121.807 119.950 0.098 0.000 2.436 289 F HA 0.320 4.847 4.527 0.000 0.000 0.340 289 F C 0.980 176.781 175.800 0.001 0.000 1.113 289 F CA -0.191 57.787 58.000 -0.037 0.000 1.022 289 F CB 1.254 40.020 39.000 -0.391 0.000 1.128 289 F HN 0.677 nan 8.300 nan 0.000 0.466 290 H N 5.201 124.350 119.070 0.131 0.000 3.001 290 H HA 0.031 4.588 4.556 0.000 0.000 0.334 290 H C -1.784 173.374 175.328 -0.283 0.000 1.034 290 H CA -1.123 54.740 56.048 -0.308 0.000 1.420 290 H CB 1.457 31.250 29.762 0.053 0.000 1.405 290 H HN 0.354 nan 8.280 nan 0.000 0.593 291 P HA -0.167 nan 4.420 nan 0.000 0.217 291 P C 0.684 178.039 177.300 0.091 0.000 1.151 291 P CA 1.506 64.473 63.100 -0.221 0.000 0.849 291 P CB 0.280 31.782 31.700 -0.330 0.000 0.787 292 N N -1.907 117.009 118.700 0.360 0.000 2.451 292 N HA 0.004 4.744 4.740 0.000 0.000 0.264 292 N C 0.850 176.465 175.510 0.175 0.000 1.167 292 N CA -0.407 52.779 53.050 0.226 0.000 0.898 292 N CB -0.977 37.602 38.487 0.154 0.000 1.176 292 N HN 0.096 nan 8.380 nan 0.000 0.507 293 Y N 1.228 121.594 120.300 0.110 0.000 2.114 293 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 293 Y C 2.248 178.168 175.900 0.034 0.000 1.165 293 Y CA 1.961 60.111 58.100 0.083 0.000 1.148 293 Y CB 0.099 38.639 38.460 0.132 0.000 0.972 293 Y HN 0.100 nan 8.280 nan 0.000 0.504 294 K N 0.228 120.662 120.400 0.056 0.000 2.189 294 K HA -0.288 4.032 4.320 0.000 0.000 0.207 294 K C 1.732 178.258 176.600 -0.122 0.000 1.046 294 K CA 2.312 58.566 56.287 -0.055 0.000 0.928 294 K CB -0.106 32.414 32.500 0.034 0.000 0.720 294 K HN 0.421 nan 8.250 nan 0.000 0.458 295 K N -0.903 119.444 120.400 -0.088 0.000 2.262 295 K HA -0.007 4.313 4.320 0.000 0.000 0.200 295 K C 1.435 177.968 176.600 -0.113 0.000 1.058 295 K CA 0.962 57.199 56.287 -0.083 0.000 0.974 295 K CB 0.155 32.632 32.500 -0.040 0.000 0.910 295 K HN 0.257 nan 8.250 nan 0.000 0.484 296 N N -0.275 118.345 118.700 -0.132 0.000 2.254 296 N HA 0.030 4.770 4.740 0.000 0.000 0.190 296 N C 0.859 176.282 175.510 -0.146 0.000 1.107 296 N CA 0.610 53.581 53.050 -0.131 0.000 0.869 296 N CB 0.405 38.789 38.487 -0.172 0.000 0.983 296 N HN 0.116 nan 8.380 nan 0.000 0.487 297 G N 0.697 109.326 108.800 -0.285 0.000 2.379 297 G HA2 -0.305 3.655 3.960 0.000 0.000 0.297 297 G HA3 -0.305 3.655 3.960 0.000 0.000 0.297 297 G C -0.564 174.363 174.900 0.045 0.000 1.004 297 G CA 0.310 45.169 45.100 -0.402 0.000 0.921 297 G HN 0.335 nan 8.290 nan 0.000 0.511 298 K N -0.047 120.463 120.400 0.183 0.000 2.211 298 K HA 0.626 4.946 4.320 0.000 0.000 0.275 298 K C 0.689 177.391 176.600 0.171 0.000 1.024 298 K CA -0.454 55.897 56.287 0.107 0.000 0.887 298 K CB 1.619 34.142 32.500 0.038 0.000 1.084 298 K HN 0.558 nan 8.250 nan 0.000 0.463 299 L N -0.357 120.774 121.223 -0.153 0.000 2.283 299 L HA 0.700 5.040 4.340 0.000 0.000 0.259 299 L C -1.158 175.288 176.870 -0.706 0.000 1.027 299 L CA -1.175 53.481 54.840 -0.308 0.000 0.828 299 L CB 1.249 43.112 42.059 -0.327 0.000 1.380 299 L HN 0.330 nan 8.230 nan 0.000 0.425 300 Y N 0.376 120.593 120.300 -0.139 0.000 2.386 300 Y HA 0.678 5.228 4.550 0.000 0.000 0.334 300 Y C -0.412 175.426 175.900 -0.103 0.000 1.002 300 Y CA -0.922 57.099 58.100 -0.132 0.000 1.068 300 Y CB 2.405 40.772 38.460 -0.155 0.000 1.203 300 Y HN 0.571 nan 8.280 nan 0.000 0.443 301 V N -0.006 119.969 119.914 0.102 0.000 2.680 301 V HA 0.916 5.036 4.120 0.000 0.000 0.309 301 V C -0.427 175.767 176.094 0.166 0.000 1.052 301 V CA -0.931 61.454 62.300 0.141 0.000 0.908 301 V CB 1.673 33.625 31.823 0.216 0.000 1.001 301 V HN 0.751 nan 8.190 nan 0.000 0.431 302 S N 4.041 119.825 115.700 0.141 0.000 2.454 302 S HA 0.915 5.385 4.470 0.000 0.000 0.306 302 S C -0.917 173.808 174.600 0.208 0.000 1.100 302 S CA -0.570 57.686 58.200 0.093 0.000 1.087 302 S CB 1.193 64.413 63.200 0.033 0.000 1.019 302 S HN 1.810 nan 8.310 nan 0.000 0.480 303 Y N -1.445 118.876 120.300 0.035 0.000 2.592 303 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 303 Y C -0.471 175.451 175.900 0.038 0.000 1.136 303 Y CA -1.103 57.016 58.100 0.033 0.000 1.042 303 Y CB 0.451 38.925 38.460 0.022 0.000 1.325 303 Y HN 0.735 nan 8.280 nan 0.000 0.457 304 T N -0.384 114.287 114.554 0.194 0.000 2.889 304 T HA 0.612 4.962 4.350 0.000 0.000 0.291 304 T C -0.302 174.515 174.700 0.195 0.000 0.995 304 T CA -0.175 61.998 62.100 0.120 0.000 1.092 304 T CB 1.582 70.523 68.868 0.122 0.000 0.954 304 T HN 0.996 nan 8.240 nan 0.000 0.506 305 T N 1.742 116.354 114.554 0.097 0.000 2.894 305 T HA 0.393 4.743 4.350 0.000 0.000 0.309 305 T C -0.436 174.252 174.700 -0.019 0.000 1.208 305 T CA -0.834 61.324 62.100 0.096 0.000 1.016 305 T CB 1.426 70.398 68.868 0.173 0.000 1.192 305 T HN 0.660 nan 8.240 nan 0.000 0.491 317 H N 4.205 123.268 119.070 -0.012 0.000 2.604 317 H HA 0.534 5.090 4.556 0.000 0.000 0.306 317 H C 0.025 175.350 175.328 -0.005 0.000 1.075 317 H CA -0.658 55.388 56.048 -0.003 0.000 1.357 317 H CB 1.553 31.313 29.762 -0.004 0.000 1.426 317 H HN 0.444 nan 8.280 nan 0.000 0.470 318 I N 1.761 122.381 120.570 0.084 0.000 2.730 318 I HA 0.284 4.455 4.170 0.000 0.000 0.298 318 I C -1.382 174.739 176.117 0.006 0.000 1.089 318 I CA -1.344 59.980 61.300 0.040 0.000 1.041 318 I CB 2.406 40.411 38.000 0.009 0.000 1.235 318 I HN 0.261 nan 8.210 nan 0.000 0.423 319 L N 5.951 127.175 121.223 0.000 0.000 2.257 319 L HA 0.558 4.898 4.340 0.000 0.000 0.290 319 L C -0.497 176.307 176.870 -0.111 0.000 1.044 319 L CA -0.137 54.679 54.840 -0.040 0.000 0.810 319 L CB 0.540 42.608 42.059 0.015 0.000 1.193 319 L HN 0.703 nan 8.230 nan 0.000 0.425 320 R N 3.705 124.030 120.500 -0.292 0.000 2.428 320 R HA 0.675 5.015 4.340 0.000 0.000 0.294 320 R C -1.130 175.004 176.300 -0.277 0.000 1.000 320 R CA -0.897 55.000 56.100 -0.338 0.000 0.960 320 R CB 1.957 31.869 30.300 -0.648 0.000 1.076 320 R HN 0.516 nan 8.270 nan 0.000 0.475 321 V N 3.700 123.544 119.914 -0.116 0.000 2.384 321 V HA 0.346 4.466 4.120 0.000 0.000 0.287 321 V C -0.294 175.794 176.094 -0.011 0.000 1.020 321 V CA -0.650 61.618 62.300 -0.054 0.000 0.850 321 V CB 1.731 33.536 31.823 -0.031 0.000 0.987 321 V HN 0.441 nan 8.190 nan 0.000 0.436 322 V N 3.780 123.687 119.914 -0.012 0.000 2.735 322 V HA 0.474 4.594 4.120 0.000 0.000 0.310 322 V C -0.132 175.841 176.094 -0.202 0.000 1.061 322 V CA -0.782 61.486 62.300 -0.055 0.000 0.913 322 V CB 2.143 33.978 31.823 0.020 0.000 1.005 322 V HN 0.899 nan 8.190 nan 0.000 0.428 323 E N 2.393 122.370 120.200 -0.372 0.000 2.227 323 E HA 0.448 4.798 4.350 0.000 0.000 0.282 323 E C -1.854 174.459 176.600 -0.478 0.000 1.015 323 E CA -0.326 55.751 56.400 -0.538 0.000 0.823 323 E CB 1.066 30.460 29.700 -0.509 0.000 1.081 323 E HN 0.618 nan 8.360 nan 0.000 0.396 324 Y N 1.122 121.232 120.300 -0.317 0.000 2.562 324 Y HA 0.336 4.886 4.550 0.000 0.000 0.343 324 Y C 0.039 175.836 175.900 -0.172 0.000 1.025 324 Y CA -0.560 57.423 58.100 -0.195 0.000 1.082 324 Y CB 2.486 40.839 38.460 -0.179 0.000 1.264 324 Y HN 0.326 nan 8.280 nan 0.000 0.478 325 T N 1.790 116.403 114.554 0.098 0.000 2.841 325 T HA 0.335 4.685 4.350 0.000 0.000 0.283 325 T C -0.785 173.957 174.700 0.069 0.000 1.000 325 T CA -0.612 61.525 62.100 0.062 0.000 0.977 325 T CB 1.655 70.543 68.868 0.033 0.000 0.979 325 T HN 0.490 nan 8.240 nan 0.000 0.446 326 V N 4.004 123.973 119.914 0.093 0.000 2.901 326 V HA 0.249 4.370 4.120 0.000 0.000 0.307 326 V C 0.772 176.881 176.094 0.026 0.000 1.084 326 V CA 0.021 62.376 62.300 0.091 0.000 1.184 326 V CB 0.833 32.747 31.823 0.152 0.000 0.941 326 V HN 1.131 nan 8.190 nan 0.000 0.493 327 S N 6.487 122.197 115.700 0.016 0.000 2.562 327 S HA 0.189 4.659 4.470 0.000 0.000 0.281 327 S C 1.103 175.695 174.600 -0.014 0.000 1.333 327 S CA 0.167 58.367 58.200 -0.000 0.000 1.052 327 S CB 0.664 63.863 63.200 -0.003 0.000 0.884 327 S HN 0.893 nan 8.310 nan 0.000 0.506 328 R N 1.878 122.366 120.500 -0.021 0.000 2.235 328 R HA 0.080 4.420 4.340 0.000 0.000 0.213 328 R C 1.026 177.306 176.300 -0.033 0.000 1.059 328 R CA 0.749 56.828 56.100 -0.034 0.000 0.997 328 R CB -0.297 29.982 30.300 -0.034 0.000 0.884 328 R HN 0.578 nan 8.270 nan 0.000 0.462 329 K N 0.129 120.514 120.400 -0.024 0.000 2.358 329 K HA 0.117 4.437 4.320 0.000 0.000 0.197 329 K C -0.137 176.452 176.600 -0.018 0.000 1.025 329 K CA -0.063 56.211 56.287 -0.021 0.000 1.104 329 K CB 0.424 32.915 32.500 -0.015 0.000 0.855 329 K HN 0.033 nan 8.250 nan 0.000 0.531 330 N N 0.602 119.289 118.700 -0.020 0.000 2.599 330 N HA 0.156 4.896 4.740 0.000 0.000 0.283 330 N C -2.688 172.798 175.510 -0.040 0.000 1.160 330 N CA -1.562 51.476 53.050 -0.020 0.000 0.869 330 N CB 1.851 40.339 38.487 0.002 0.000 1.448 330 N HN -0.278 nan 8.380 nan 0.000 0.535 331 P HA -0.023 nan 4.420 nan 0.000 0.222 331 P C 0.118 177.291 177.300 -0.212 0.000 1.147 331 P CA 1.162 64.122 63.100 -0.234 0.000 0.790 331 P CB 0.109 31.545 31.700 -0.440 0.000 0.780 332 H N -1.546 117.574 119.070 0.083 0.000 2.487 332 H HA 0.353 4.909 4.556 0.000 0.000 0.290 332 H C 0.310 175.767 175.328 0.216 0.000 1.081 332 H CA 0.137 56.229 56.048 0.074 0.000 1.116 332 H CB 0.413 29.945 29.762 -0.383 0.000 1.560 332 H HN 0.260 nan 8.280 nan 0.000 0.548 333 Q N 0.991 120.968 119.800 0.296 0.000 2.313 333 Q HA 0.238 4.579 4.340 0.000 0.000 0.255 333 Q C -1.116 174.861 176.000 -0.038 0.000 0.944 333 Q CA -0.446 55.433 55.803 0.125 0.000 0.881 333 Q CB 2.908 31.674 28.738 0.047 0.000 1.375 333 Q HN 0.018 nan 8.270 nan 0.000 0.422 334 V N 2.462 122.168 119.914 -0.348 0.000 2.843 334 V HA 0.025 4.145 4.120 0.000 0.000 0.305 334 V C 0.234 176.232 176.094 -0.160 0.000 1.065 334 V CA 0.168 62.272 62.300 -0.326 0.000 1.116 334 V CB 1.071 32.539 31.823 -0.592 0.000 0.968 334 V HN 0.694 nan 8.190 nan 0.000 0.487 335 D N 3.427 123.792 120.400 -0.058 0.000 2.411 335 D HA 0.189 4.829 4.640 0.000 0.000 0.225 335 D C 1.021 177.357 176.300 0.060 0.000 1.156 335 D CA -0.104 53.895 54.000 -0.001 0.000 0.874 335 D CB 0.984 41.798 40.800 0.022 0.000 1.034 335 D HN 0.459 nan 8.370 nan 0.000 0.502 336 L N 3.325 124.563 121.223 0.026 0.000 2.187 336 L HA -0.168 4.172 4.340 0.000 0.000 0.213 336 L C 2.174 179.152 176.870 0.181 0.000 1.100 336 L CA 0.953 55.859 54.840 0.110 0.000 0.765 336 L CB -0.123 41.951 42.059 0.025 0.000 0.904 336 L HN 0.333 nan 8.230 nan 0.000 0.437 337 R N -0.426 120.132 120.500 0.097 0.000 2.237 337 R HA -0.090 4.251 4.340 0.000 0.000 0.219 337 R C 1.821 178.152 176.300 0.052 0.000 1.080 337 R CA 1.473 57.613 56.100 0.067 0.000 0.995 337 R CB -0.382 29.943 30.300 0.042 0.000 0.875 337 R HN 0.429 nan 8.270 nan 0.000 0.462 338 T N -1.762 112.837 114.554 0.076 0.000 3.317 338 T HA 0.310 4.660 4.350 0.000 0.000 0.250 338 T C 0.625 175.230 174.700 -0.158 0.000 1.106 338 T CA -0.163 61.944 62.100 0.012 0.000 0.986 338 T CB 0.061 68.960 68.868 0.052 0.000 1.010 338 T HN 0.133 nan 8.240 nan 0.000 0.560 339 A N 1.571 124.230 122.820 -0.268 0.000 2.488 339 A HA 0.586 4.906 4.320 0.000 0.000 0.249 339 A C 0.474 177.861 177.584 -0.328 0.000 1.083 339 A CA -0.523 51.138 52.037 -0.626 0.000 0.768 339 A CB 0.053 18.769 19.000 -0.473 0.000 1.017 339 A HN 0.613 nan 8.150 nan 0.000 0.496 340 R N 2.904 123.219 120.500 -0.309 0.000 2.631 340 R HA 0.422 4.762 4.340 0.000 0.000 0.289 340 R C -1.533 174.792 176.300 0.042 0.000 1.303 340 R CA -0.383 55.636 56.100 -0.134 0.000 0.989 340 R CB 1.236 31.448 30.300 -0.146 0.000 1.208 340 R HN 0.560 nan 8.270 nan 0.000 0.461 341 V N 5.499 125.437 119.914 0.039 0.000 2.637 341 V HA 0.113 4.234 4.120 0.000 0.000 0.296 341 V C 0.674 176.942 176.094 0.289 0.000 1.046 341 V CA 0.791 63.161 62.300 0.117 0.000 1.066 341 V CB 0.971 32.816 31.823 0.038 0.000 0.968 341 V HN 0.764 nan 8.190 nan 0.000 0.483 342 F N 2.869 122.834 119.950 0.026 0.000 2.532 342 F HA 0.391 4.918 4.527 0.000 0.000 0.278 342 F C 0.317 176.209 175.800 0.155 0.000 0.975 342 F CA -0.014 58.058 58.000 0.120 0.000 1.292 342 F CB 0.659 39.740 39.000 0.134 0.000 1.112 342 F HN 0.273 nan 8.300 nan 0.000 0.703 343 L N 0.243 121.632 121.223 0.276 0.000 2.388 343 L HA 0.369 4.709 4.340 0.000 0.000 0.264 343 L C -1.084 175.852 176.870 0.109 0.000 0.998 343 L CA -0.515 54.433 54.840 0.180 0.000 0.817 343 L CB 2.151 44.260 42.059 0.083 0.000 1.338 343 L HN -0.084 nan 8.230 nan 0.000 0.414 344 E N 2.059 122.331 120.200 0.118 0.000 2.244 344 E HA 0.480 4.830 4.350 0.000 0.000 0.260 344 E C -1.503 175.156 176.600 0.098 0.000 0.884 344 E CA -0.565 55.872 56.400 0.062 0.000 0.777 344 E CB 2.628 32.348 29.700 0.033 0.000 1.197 344 E HN 0.177 nan 8.360 nan 0.000 0.416 345 V N 2.425 122.390 119.914 0.085 0.000 2.347 345 V HA 0.367 4.487 4.120 0.000 0.000 0.280 345 V C 0.270 176.398 176.094 0.055 0.000 1.021 345 V CA -0.672 61.689 62.300 0.102 0.000 0.847 345 V CB 1.232 33.134 31.823 0.131 0.000 0.990 345 V HN 0.785 nan 8.190 nan 0.000 0.444 346 A N 5.461 128.302 122.820 0.035 0.000 2.488 346 A HA 0.475 4.796 4.320 0.000 0.000 0.249 346 A C 0.220 177.819 177.584 0.025 0.000 1.083 346 A CA -0.062 51.989 52.037 0.024 0.000 0.768 346 A CB 0.122 19.123 19.000 0.002 0.000 1.017 346 A HN 0.773 nan 8.150 nan 0.000 0.496 347 E N 2.556 122.774 120.200 0.031 0.000 2.234 347 E HA 0.281 4.631 4.350 0.000 0.000 0.266 347 E C -0.285 176.273 176.600 -0.070 0.000 0.877 347 E CA -0.809 55.599 56.400 0.014 0.000 0.758 347 E CB 1.559 31.293 29.700 0.056 0.000 1.170 347 E HN 0.463 nan 8.360 nan 0.000 0.415 348 L N 1.410 122.537 121.223 -0.161 0.000 2.446 348 L HA 0.115 4.455 4.340 0.000 0.000 0.219 348 L C 0.623 177.136 176.870 -0.595 0.000 1.116 348 L CA 1.225 55.822 54.840 -0.406 0.000 0.844 348 L CB -0.989 40.748 42.059 -0.537 0.000 0.970 348 L HN 0.501 nan 8.230 nan 0.000 0.457 349 H N -1.981 117.024 119.070 -0.108 0.000 2.949 349 H HA 0.487 5.043 4.556 0.000 0.000 0.310 349 H C 0.469 175.765 175.328 -0.053 0.000 1.405 349 H CA -0.848 55.138 56.048 -0.103 0.000 1.253 349 H CB 1.260 30.968 29.762 -0.089 0.000 1.932 349 H HN -0.277 nan 8.280 nan 0.000 0.602 350 R N 0.332 120.913 120.500 0.135 0.000 2.472 350 R HA 0.245 4.585 4.340 0.000 0.000 0.279 350 R C -0.367 175.997 176.300 0.107 0.000 0.953 350 R CA 0.096 56.259 56.100 0.105 0.000 1.088 350 R CB 0.571 30.924 30.300 0.089 0.000 1.197 350 R HN 0.459 nan 8.270 nan 0.000 0.536 351 K N -0.404 120.057 120.400 0.102 0.000 2.349 351 K HA 0.379 4.699 4.320 0.000 0.000 0.243 351 K C -0.394 176.343 176.600 0.228 0.000 1.058 351 K CA -1.020 55.356 56.287 0.149 0.000 0.871 351 K CB 1.337 33.917 32.500 0.134 0.000 1.337 351 K HN 0.086 nan 8.250 nan 0.000 0.469 352 H N 0.551 119.659 119.070 0.062 0.000 2.713 352 H HA -0.161 4.395 4.556 0.000 0.000 0.311 352 H C 0.611 175.985 175.328 0.076 0.000 1.175 352 H CA 0.004 56.094 56.048 0.071 0.000 1.143 352 H CB -1.495 28.309 29.762 0.071 0.000 1.434 352 H HN 0.425 nan 8.280 nan 0.000 0.418 353 L N -0.462 120.868 121.223 0.179 0.000 2.102 353 L HA 0.080 4.420 4.340 0.000 0.000 0.202 353 L C 1.994 178.926 176.870 0.104 0.000 1.076 353 L CA 1.059 55.979 54.840 0.133 0.000 0.761 353 L CB -0.192 41.937 42.059 0.116 0.000 0.921 353 L HN 0.675 nan 8.230 nan 0.000 0.444 354 G N -0.457 108.398 108.800 0.092 0.000 2.525 354 G HA2 -0.062 3.898 3.960 0.000 0.000 0.248 354 G HA3 -0.062 3.898 3.960 0.000 0.000 0.248 354 G C 0.654 175.594 174.900 0.067 0.000 1.238 354 G CA -0.093 45.051 45.100 0.072 0.000 0.926 354 G HN 0.843 nan 8.290 nan 0.000 0.574 355 G N -1.776 107.053 108.800 0.048 0.000 2.336 355 G HA2 0.005 3.965 3.960 0.000 0.000 0.194 355 G HA3 0.005 3.965 3.960 0.000 0.000 0.194 355 G C 0.461 175.376 174.900 0.025 0.000 0.999 355 G CA 1.142 46.264 45.100 0.037 0.000 0.669 355 G HN 1.513 nan 8.290 nan 0.000 0.482 356 Q N 0.953 120.772 119.800 0.033 0.000 2.263 356 Q HA 0.460 4.800 4.340 0.000 0.000 0.289 356 Q C -0.090 175.902 176.000 -0.012 0.000 1.061 356 Q CA 0.335 56.155 55.803 0.027 0.000 0.927 356 Q CB 0.170 28.935 28.738 0.044 0.000 1.154 356 Q HN 0.499 nan 8.270 nan 0.000 0.378 357 L N 5.692 126.897 121.223 -0.029 0.000 2.334 357 L HA 0.669 5.009 4.340 0.000 0.000 0.276 357 L C -0.936 175.883 176.870 -0.085 0.000 1.014 357 L CA -1.087 53.696 54.840 -0.096 0.000 0.815 357 L CB 1.314 43.305 42.059 -0.113 0.000 1.268 357 L HN 0.626 nan 8.230 nan 0.000 0.428 358 L N -0.507 120.629 121.223 -0.146 0.000 2.556 358 L HA 0.612 4.952 4.340 0.000 0.000 0.257 358 L C -1.530 175.248 176.870 -0.153 0.000 0.955 358 L CA -0.430 54.362 54.840 -0.080 0.000 0.850 358 L CB 1.424 43.457 42.059 -0.042 0.000 1.398 358 L HN 0.201 nan 8.230 nan 0.000 0.412 359 F N 0.962 120.910 119.950 -0.004 0.000 2.408 359 F HA 0.789 5.316 4.527 0.000 0.000 0.344 359 F C 1.286 177.095 175.800 0.014 0.000 1.112 359 F CA 0.196 58.204 58.000 0.013 0.000 1.096 359 F CB 2.008 40.960 39.000 -0.081 0.000 1.129 359 F HN 0.836 nan 8.300 nan 0.000 0.486 360 G N 2.587 111.545 108.800 0.264 0.000 2.580 360 G HA2 0.332 4.292 3.960 0.000 0.000 0.278 360 G HA3 0.332 4.292 3.960 0.000 0.000 0.278 360 G C -2.014 172.926 174.900 0.066 0.000 1.212 360 G CA -1.326 43.835 45.100 0.100 0.000 0.939 360 G HN 0.426 nan 8.290 nan 0.000 0.513 361 P HA -0.035 nan 4.420 nan 0.000 0.228 361 P C 0.779 178.043 177.300 -0.061 0.000 1.151 361 P CA 1.151 64.230 63.100 -0.035 0.000 0.770 361 P CB 0.093 31.761 31.700 -0.054 0.000 0.786 362 D N -1.729 118.634 120.400 -0.061 0.000 2.363 362 D HA 0.081 4.722 4.640 0.000 0.000 0.220 362 D C 1.519 177.492 176.300 -0.545 0.000 0.994 362 D CA 0.781 54.642 54.000 -0.231 0.000 0.890 362 D CB -1.016 39.718 40.800 -0.110 0.000 0.906 362 D HN 0.196 nan 8.370 nan 0.000 0.530 363 G N -0.820 107.802 108.800 -0.297 0.000 2.159 363 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 363 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 363 G C -0.014 174.778 174.900 -0.181 0.000 0.977 363 G CA -0.030 44.908 45.100 -0.270 0.000 0.652 363 G HN 0.386 nan 8.290 nan 0.000 0.531 364 F N -0.395 119.614 119.950 0.098 0.000 2.379 364 F HA 0.632 5.159 4.527 0.000 0.000 0.332 364 F C 0.689 176.351 175.800 -0.231 0.000 1.096 364 F CA -1.306 56.638 58.000 -0.094 0.000 1.105 364 F CB 1.245 40.046 39.000 -0.332 0.000 1.189 364 F HN 0.047 nan 8.300 nan 0.000 0.515 365 L N 4.332 125.366 121.223 -0.315 0.000 2.313 365 L HA 0.264 4.604 4.340 0.000 0.000 0.282 365 L C -1.226 175.305 176.870 -0.566 0.000 1.092 365 L CA -0.202 54.143 54.840 -0.826 0.000 0.831 365 L CB -0.463 41.016 42.059 -0.968 0.000 1.159 365 L HN 0.370 nan 8.230 nan 0.000 0.442 366 Y N 5.541 125.578 120.300 -0.438 0.000 2.334 366 Y HA 0.590 5.140 4.550 0.000 0.000 0.328 366 Y C 0.062 175.791 175.900 -0.286 0.000 1.130 366 Y CA -0.585 57.330 58.100 -0.309 0.000 1.163 366 Y CB 1.291 39.611 38.460 -0.234 0.000 1.207 366 Y HN 0.394 nan 8.280 nan 0.000 0.471 367 I N 4.819 125.327 120.570 -0.104 0.000 2.478 367 I HA 0.339 4.509 4.170 0.000 0.000 0.287 367 I C -0.984 175.107 176.117 -0.042 0.000 1.042 367 I CA -0.572 60.663 61.300 -0.107 0.000 1.067 367 I CB 1.678 39.570 38.000 -0.180 0.000 1.233 367 I HN 0.456 nan 8.210 nan 0.000 0.431 368 I N 7.261 127.825 120.570 -0.010 0.000 2.306 368 I HA 0.340 4.510 4.170 0.000 0.000 0.288 368 I C -0.490 175.641 176.117 0.025 0.000 1.036 368 I CA -0.250 61.061 61.300 0.018 0.000 1.221 368 I CB 0.616 38.633 38.000 0.029 0.000 1.385 368 I HN 0.312 nan 8.210 nan 0.000 0.472 369 L N 5.827 127.070 121.223 0.033 0.000 2.307 369 L HA 0.609 4.949 4.340 0.000 0.000 0.284 369 L C 0.916 177.822 176.870 0.059 0.000 1.023 369 L CA -0.566 54.306 54.840 0.052 0.000 0.810 369 L CB 1.551 43.650 42.059 0.067 0.000 1.231 369 L HN 0.587 nan 8.230 nan 0.000 0.423 370 G N 0.425 109.270 108.800 0.074 0.000 2.616 370 G HA2 0.121 4.081 3.960 0.000 0.000 0.268 370 G HA3 0.121 4.081 3.960 0.000 0.000 0.268 370 G C 0.397 175.365 174.900 0.114 0.000 1.213 370 G CA -0.177 44.976 45.100 0.087 0.000 0.926 370 G HN 0.860 nan 8.290 nan 0.000 0.523 371 D N -2.364 118.127 120.400 0.150 0.000 2.363 371 D HA 0.156 4.797 4.640 0.000 0.000 0.226 371 D C 1.755 178.148 176.300 0.155 0.000 1.020 371 D CA 0.806 54.893 54.000 0.146 0.000 0.892 371 D CB -0.228 40.676 40.800 0.174 0.000 0.900 371 D HN 0.978 nan 8.370 nan 0.000 0.531 372 G N 0.416 109.326 108.800 0.184 0.000 2.175 372 G HA2 -0.426 3.534 3.960 0.000 0.000 0.265 372 G HA3 -0.426 3.534 3.960 0.000 0.000 0.265 372 G C 0.878 175.848 174.900 0.116 0.000 0.979 372 G CA 0.399 45.588 45.100 0.149 0.000 0.663 372 G HN 0.438 nan 8.290 nan 0.000 0.533 373 M N -1.752 117.854 119.600 0.011 0.000 2.682 373 M HA -0.167 4.313 4.480 0.000 0.000 0.196 373 M C 0.111 176.464 176.300 0.089 0.000 0.542 373 M CA 0.883 56.121 55.300 -0.103 0.000 0.593 373 M CB -1.852 30.459 32.600 -0.481 0.000 2.183 373 M HN 0.248 nan 8.290 nan 0.000 0.663 374 I N 1.630 122.272 120.570 0.120 0.000 2.379 374 I HA 0.163 4.333 4.170 0.000 0.000 0.290 374 I C 1.470 177.630 176.117 0.071 0.000 1.063 374 I CA 0.400 61.761 61.300 0.101 0.000 1.351 374 I CB 0.513 38.553 38.000 0.066 0.000 1.410 374 I HN 0.275 nan 8.210 nan 0.000 0.505 375 T N 3.196 117.787 114.554 0.061 0.000 2.816 375 T HA 0.247 4.597 4.350 0.000 0.000 0.282 375 T C 1.072 175.789 174.700 0.029 0.000 0.993 375 T CA -0.663 61.462 62.100 0.042 0.000 0.994 375 T CB 1.472 70.360 68.868 0.033 0.000 1.025 375 T HN 0.429 nan 8.240 nan 0.000 0.529 376 L N 0.476 121.714 121.223 0.024 0.000 2.156 376 L HA 0.081 4.421 4.340 0.000 0.000 0.208 376 L C 1.850 178.722 176.870 0.004 0.000 1.095 376 L CA 1.766 56.614 54.840 0.013 0.000 0.770 376 L CB -1.163 40.905 42.059 0.014 0.000 0.914 376 L HN 0.688 nan 8.230 nan 0.000 0.439 377 D N 0.128 120.532 120.400 0.006 0.000 2.123 377 D HA -0.199 4.441 4.640 0.000 0.000 0.196 377 D C 1.734 178.033 176.300 -0.002 0.000 0.992 377 D CA 1.503 55.504 54.000 0.001 0.000 0.833 377 D CB -0.243 40.560 40.800 0.004 0.000 0.954 377 D HN 0.425 nan 8.370 nan 0.000 0.455 378 D N 0.141 120.542 120.400 0.003 0.000 2.123 378 D HA -0.132 4.508 4.640 0.000 0.000 0.196 378 D C 2.154 178.445 176.300 -0.014 0.000 0.992 378 D CA 0.851 54.849 54.000 -0.004 0.000 0.833 378 D CB -0.197 40.606 40.800 0.006 0.000 0.954 378 D HN 0.319 nan 8.370 nan 0.000 0.455 379 M N 0.147 119.739 119.600 -0.013 0.000 2.349 379 M HA -0.033 4.448 4.480 0.000 0.000 0.266 379 M C 1.787 178.070 176.300 -0.029 0.000 1.076 379 M CA 0.878 56.163 55.300 -0.025 0.000 1.126 379 M CB -0.113 32.472 32.600 -0.025 0.000 1.392 379 M HN -0.032 nan 8.290 nan 0.000 0.440 380 E N 0.547 120.734 120.200 -0.022 0.000 2.230 380 E HA -0.115 4.235 4.350 0.000 0.000 0.192 380 E C 1.369 177.956 176.600 -0.022 0.000 0.987 380 E CA 0.810 57.197 56.400 -0.023 0.000 0.841 380 E CB 0.191 29.881 29.700 -0.017 0.000 0.783 380 E HN 0.549 nan 8.360 nan 0.000 0.481 381 E N -0.404 119.784 120.200 -0.020 0.000 2.431 381 E HA 0.132 4.482 4.350 0.000 0.000 0.200 381 E C -0.042 176.544 176.600 -0.023 0.000 0.995 381 E CA 0.201 56.590 56.400 -0.019 0.000 0.915 381 E CB 0.577 30.268 29.700 -0.015 0.000 0.930 381 E HN 0.090 nan 8.360 nan 0.000 0.496 382 M N 1.502 121.086 119.600 -0.027 0.000 2.197 382 M HA 0.294 4.774 4.480 0.000 0.000 0.301 382 M C -1.148 175.131 176.300 -0.035 0.000 0.987 382 M CA -0.796 54.486 55.300 -0.030 0.000 0.921 382 M CB 2.123 34.703 32.600 -0.033 0.000 1.569 382 M HN -0.224 nan 8.290 nan 0.000 0.431 383 D N 1.844 122.224 120.400 -0.034 0.000 2.372 383 D HA 0.351 4.991 4.640 0.000 0.000 0.243 383 D C 1.182 177.459 176.300 -0.039 0.000 1.121 383 D CA 1.007 54.984 54.000 -0.038 0.000 0.898 383 D CB 1.432 42.212 40.800 -0.034 0.000 1.202 383 D HN 1.006 nan 8.370 nan 0.000 0.428 384 G N 0.698 109.470 108.800 -0.047 0.000 2.179 384 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 384 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 384 G C 0.385 175.256 174.900 -0.049 0.000 0.990 384 G CA -0.271 44.803 45.100 -0.044 0.000 0.646 384 G HN 0.411 nan 8.290 nan 0.000 0.517 385 L N 0.385 121.574 121.223 -0.057 0.000 2.479 385 L HA 0.612 4.952 4.340 0.000 0.000 0.248 385 L C 1.797 178.605 176.870 -0.103 0.000 1.205 385 L CA 0.371 55.174 54.840 -0.061 0.000 0.817 385 L CB 1.218 43.247 42.059 -0.051 0.000 1.162 385 L HN 0.185 nan 8.230 nan 0.000 0.486 386 S N -1.383 114.247 115.700 -0.116 0.000 2.517 386 S HA -0.012 4.458 4.470 0.000 0.000 0.228 386 S C 0.580 174.951 174.600 -0.382 0.000 1.060 386 S CA 0.721 58.793 58.200 -0.214 0.000 0.937 386 S CB 0.050 63.195 63.200 -0.092 0.000 0.840 386 S HN 0.865 nan 8.310 nan 0.000 0.546 387 D N -1.014 119.247 120.400 -0.231 0.000 2.792 387 D HA -0.123 4.517 4.640 0.000 0.000 0.192 387 D C 0.212 176.433 176.300 -0.132 0.000 1.007 387 D CA 1.152 55.015 54.000 -0.228 0.000 1.020 387 D CB -1.532 39.083 40.800 -0.307 0.000 1.089 387 D HN 0.469 nan 8.370 nan 0.000 0.438 388 F N 0.594 120.537 119.950 -0.013 0.000 2.698 388 F HA 0.140 4.667 4.527 0.000 0.000 0.295 388 F C 1.785 177.588 175.800 0.005 0.000 1.124 388 F CA 0.704 58.700 58.000 -0.006 0.000 1.426 388 F CB -0.558 38.440 39.000 -0.003 0.000 1.120 388 F HN -0.132 nan 8.300 nan 0.000 0.583 389 T N -1.570 113.081 114.554 0.162 0.000 2.932 389 T HA 0.383 4.733 4.350 0.000 0.000 0.312 389 T C 1.463 176.217 174.700 0.089 0.000 1.071 389 T CA 0.176 62.344 62.100 0.114 0.000 1.128 389 T CB 0.990 69.910 68.868 0.087 0.000 0.984 389 T HN 0.617 nan 8.240 nan 0.000 0.549 390 G N 1.511 110.352 108.800 0.069 0.000 2.168 390 G HA2 -0.201 3.760 3.960 0.000 0.000 0.257 390 G HA3 -0.201 3.760 3.960 0.000 0.000 0.257 390 G C 0.143 175.070 174.900 0.045 0.000 0.997 390 G CA 0.205 45.318 45.100 0.021 0.000 0.708 390 G HN 1.074 nan 8.290 nan 0.000 0.520 391 S N -1.698 114.049 115.700 0.080 0.000 2.599 391 S HA 0.692 5.162 4.470 0.000 0.000 0.294 391 S C -0.038 174.612 174.600 0.083 0.000 1.094 391 S CA -0.613 57.652 58.200 0.108 0.000 0.931 391 S CB 2.719 66.002 63.200 0.139 0.000 1.093 391 S HN 0.617 nan 8.310 nan 0.000 0.488 392 V N 3.173 123.151 119.914 0.107 0.000 2.383 392 V HA 0.364 4.484 4.120 0.000 0.000 0.275 392 V C -0.232 175.918 176.094 0.094 0.000 1.036 392 V CA -0.445 61.921 62.300 0.110 0.000 0.889 392 V CB 0.509 32.442 31.823 0.185 0.000 0.985 392 V HN 0.636 nan 8.190 nan 0.000 0.459 393 L N 5.255 126.463 121.223 -0.025 0.000 2.379 393 L HA 0.659 4.999 4.340 0.000 0.000 0.269 393 L C 0.210 176.936 176.870 -0.241 0.000 1.084 393 L CA -0.566 54.187 54.840 -0.145 0.000 0.802 393 L CB 1.005 42.865 42.059 -0.332 0.000 1.175 393 L HN 0.561 nan 8.230 nan 0.000 0.448 394 R N 2.535 122.836 120.500 -0.330 0.000 2.483 394 R HA 0.688 5.028 4.340 0.000 0.000 0.303 394 R C -1.670 174.309 176.300 -0.536 0.000 0.987 394 R CA -0.426 55.293 56.100 -0.636 0.000 0.881 394 R CB 1.127 30.924 30.300 -0.838 0.000 1.177 394 R HN 0.575 nan 8.270 nan 0.000 0.451 395 L N 1.962 122.865 121.223 -0.534 0.000 2.333 395 L HA 0.516 4.856 4.340 0.000 0.000 0.263 395 L C -0.873 175.896 176.870 -0.169 0.000 1.014 395 L CA -1.191 53.406 54.840 -0.405 0.000 0.820 395 L CB 2.127 43.856 42.059 -0.549 0.000 1.352 395 L HN 0.540 nan 8.230 nan 0.000 0.421 396 D N 0.774 121.169 120.400 -0.007 0.000 2.441 396 D HA 0.283 4.923 4.640 0.000 0.000 0.231 396 D C 0.386 176.859 176.300 0.289 0.000 1.073 396 D CA -0.464 53.691 54.000 0.259 0.000 0.850 396 D CB 1.906 42.856 40.800 0.252 0.000 1.062 396 D HN 0.327 nan 8.370 nan 0.000 0.524 397 V N 0.515 120.635 119.914 0.343 0.000 3.649 397 V HA 0.286 4.406 4.120 0.000 0.000 0.275 397 V C 0.086 176.429 176.094 0.415 0.000 1.281 397 V CA 0.060 62.627 62.300 0.446 0.000 1.143 397 V CB -0.063 32.090 31.823 0.550 0.000 0.892 397 V HN 0.279 nan 8.190 nan 0.000 0.441 398 D N 2.086 122.693 120.400 0.346 0.000 2.943 398 D HA 0.268 4.908 4.640 0.000 0.000 0.249 398 D C 0.422 176.846 176.300 0.208 0.000 1.231 398 D CA 0.491 54.660 54.000 0.280 0.000 0.979 398 D CB 0.857 41.810 40.800 0.256 0.000 1.053 398 D HN 0.450 nan 8.370 nan 0.000 0.504 399 T N -0.640 114.032 114.554 0.197 0.000 2.943 399 T HA 0.175 4.525 4.350 0.000 0.000 0.284 399 T C 0.421 175.189 174.700 0.113 0.000 1.015 399 T CA -0.587 61.597 62.100 0.140 0.000 1.042 399 T CB 1.562 70.501 68.868 0.119 0.000 1.055 399 T HN -0.157 nan 8.240 nan 0.000 0.500 400 D N 1.843 122.289 120.400 0.077 0.000 2.398 400 D HA 0.214 4.854 4.640 0.000 0.000 0.210 400 D C 0.288 176.606 176.300 0.030 0.000 1.094 400 D CA 0.095 54.124 54.000 0.048 0.000 0.839 400 D CB 0.190 41.008 40.800 0.030 0.000 0.963 400 D HN 0.397 nan 8.370 nan 0.000 0.506 401 M N -0.079 119.544 119.600 0.039 0.000 2.242 401 M HA 0.119 4.599 4.480 0.000 0.000 0.344 401 M C 1.212 177.535 176.300 0.039 0.000 1.140 401 M CA -0.214 55.099 55.300 0.022 0.000 1.160 401 M CB 1.065 33.671 32.600 0.010 0.000 1.491 401 M HN -0.035 nan 8.290 nan 0.000 0.459 402 c N 0.765 119.380 118.600 0.025 0.000 2.611 402 c HA -0.010 4.560 4.570 0.000 0.000 0.282 402 c C 1.755 175.900 174.090 0.090 0.000 1.321 402 c CA 0.091 56.461 56.329 0.068 0.000 1.747 402 c CB -0.989 41.511 42.510 -0.017 0.000 2.124 402 c HN 0.987 nan 8.230 nan 0.000 0.531 403 N N 0.535 119.250 118.700 0.025 0.000 2.515 403 N HA 0.077 4.818 4.740 0.000 0.000 0.191 403 N C -0.333 175.143 175.510 -0.056 0.000 1.182 403 N CA 0.463 53.510 53.050 -0.005 0.000 0.879 403 N CB 0.058 38.535 38.487 -0.017 0.000 0.984 403 N HN 0.292 nan 8.380 nan 0.000 0.453 404 V N 0.759 120.630 119.914 -0.071 0.000 2.711 404 V HA 0.312 4.432 4.120 0.000 0.000 0.304 404 V C -1.875 174.085 176.094 -0.223 0.000 1.097 404 V CA -1.585 60.601 62.300 -0.190 0.000 0.906 404 V CB 2.440 34.152 31.823 -0.186 0.000 1.015 404 V HN -0.041 nan 8.190 nan 0.000 0.427 405 P HA 0.037 nan 4.420 nan 0.000 0.225 405 P C -0.466 176.543 177.300 -0.485 0.000 1.156 405 P CA 1.101 63.859 63.100 -0.570 0.000 0.787 405 P CB 0.056 31.189 31.700 -0.945 0.000 0.802 406 Y N -2.408 117.693 120.300 -0.332 0.000 2.705 406 Y HA 0.675 5.225 4.550 0.000 0.000 0.332 406 Y C -0.473 175.393 175.900 -0.057 0.000 1.221 406 Y CA -1.599 56.415 58.100 -0.142 0.000 1.059 406 Y CB 0.270 38.650 38.460 -0.133 0.000 1.298 406 Y HN -0.136 nan 8.280 nan 0.000 0.459 407 S N 1.026 116.898 115.700 0.286 0.000 2.745 407 S HA 0.789 5.259 4.470 0.000 0.000 0.306 407 S C -1.470 173.284 174.600 0.255 0.000 1.137 407 S CA -0.839 57.488 58.200 0.211 0.000 0.900 407 S CB 1.818 65.101 63.200 0.138 0.000 1.176 407 S HN 0.662 nan 8.310 nan 0.000 0.520 408 I N 1.884 122.571 120.570 0.194 0.000 2.362 408 I HA 0.449 4.619 4.170 0.000 0.000 0.289 408 I C -2.620 173.491 176.117 -0.009 0.000 0.994 408 I CA -2.451 58.931 61.300 0.136 0.000 1.158 408 I CB 0.701 38.877 38.000 0.294 0.000 1.315 408 I HN 0.458 nan 8.210 nan 0.000 0.451 409 P HA 0.211 nan 4.420 nan 0.000 0.266 409 P C 0.682 177.687 177.300 -0.492 0.000 1.195 409 P CA -0.179 62.644 63.100 -0.460 0.000 0.768 409 P CB 0.593 31.711 31.700 -0.971 0.000 0.838 410 R N 1.248 121.342 120.500 -0.677 0.000 2.241 410 R HA -0.071 4.269 4.340 0.000 0.000 0.224 410 R C 1.567 177.593 176.300 -0.457 0.000 1.101 410 R CA 1.540 56.971 56.100 -1.114 0.000 0.995 410 R CB -0.489 29.320 30.300 -0.818 0.000 0.870 410 R HN 0.561 nan 8.270 nan 0.000 0.463 411 S N -0.116 115.457 115.700 -0.213 0.000 2.603 411 S HA 0.032 4.502 4.470 0.000 0.000 0.220 411 S C 0.475 175.159 174.600 0.140 0.000 0.967 411 S CA -0.393 57.810 58.200 0.006 0.000 0.920 411 S CB -0.128 63.127 63.200 0.093 0.000 0.773 411 S HN 0.124 nan 8.310 nan 0.000 0.529 412 N N 3.752 122.488 118.700 0.060 0.000 2.454 412 N HA 0.174 4.914 4.740 0.000 0.000 0.254 412 N C -1.590 173.985 175.510 0.109 0.000 1.228 412 N CA -1.639 51.506 53.050 0.157 0.000 0.900 412 N CB 0.603 39.165 38.487 0.124 0.000 1.089 412 N HN 0.117 nan 8.380 nan 0.000 0.449 413 P HA -0.079 nan 4.420 nan 0.000 0.226 413 P C -0.220 176.850 177.300 -0.383 0.000 1.153 413 P CA 1.395 64.344 63.100 -0.251 0.000 0.777 413 P CB 0.303 31.700 31.700 -0.505 0.000 0.794 414 H N -1.745 117.372 119.070 0.080 0.000 2.510 414 H HA 0.217 4.773 4.556 0.000 0.000 0.266 414 H C -0.110 175.274 175.328 0.094 0.000 1.146 414 H CA -1.136 54.948 56.048 0.059 0.000 0.993 414 H CB -0.628 29.148 29.762 0.024 0.000 1.727 414 H HN 0.079 nan 8.280 nan 0.000 0.590 415 F N 2.553 122.544 119.950 0.068 0.000 2.578 415 F HA 0.031 4.558 4.527 0.000 0.000 0.381 415 F C 1.316 177.145 175.800 0.050 0.000 1.069 415 F CA 0.568 58.597 58.000 0.049 0.000 1.231 415 F CB 0.153 39.167 39.000 0.024 0.000 1.086 415 F HN 0.316 nan 8.300 nan 0.000 0.564 416 N N 3.033 121.272 118.700 -0.768 0.000 2.693 416 N HA -0.284 4.456 4.740 0.000 0.000 0.249 416 N C -0.265 175.115 175.510 -0.216 0.000 1.119 416 N CA 0.425 53.132 53.050 -0.573 0.000 0.717 416 N CB -0.552 37.500 38.487 -0.725 0.000 1.071 416 N HN 0.595 nan 8.380 nan 0.000 0.555 417 S N -0.782 114.862 115.700 -0.093 0.000 2.572 417 S HA 0.147 4.617 4.470 0.000 0.000 0.279 417 S C 1.782 176.351 174.600 -0.051 0.000 1.341 417 S CA 0.499 58.688 58.200 -0.018 0.000 1.043 417 S CB 1.258 64.494 63.200 0.060 0.000 0.887 417 S HN 0.354 nan 8.310 nan 0.000 0.516 418 T N 1.035 115.564 114.554 -0.041 0.000 3.035 418 T HA -0.001 4.349 4.350 0.000 0.000 0.259 418 T C 0.901 175.569 174.700 -0.053 0.000 1.078 418 T CA 0.889 62.960 62.100 -0.047 0.000 1.132 418 T CB -0.357 68.488 68.868 -0.038 0.000 0.900 418 T HN 0.724 nan 8.240 nan 0.000 0.480 419 N N -0.270 118.395 118.700 -0.058 0.000 2.194 419 N HA 0.271 5.011 4.740 0.000 0.000 0.231 419 N C -0.258 175.176 175.510 -0.127 0.000 1.247 419 N CA -0.504 52.499 53.050 -0.078 0.000 0.884 419 N CB 0.373 38.822 38.487 -0.063 0.000 1.146 419 N HN 0.474 nan 8.380 nan 0.000 0.516 420 Q N 0.342 120.048 119.800 -0.156 0.000 2.377 420 Q HA 0.482 4.823 4.340 0.000 0.000 0.279 420 Q C -2.924 172.973 176.000 -0.172 0.000 1.049 420 Q CA -1.977 53.663 55.803 -0.271 0.000 0.825 420 Q CB 3.018 31.375 28.738 -0.634 0.000 1.401 420 Q HN 0.035 nan 8.270 nan 0.000 0.404 421 P HA 0.101 nan 4.420 nan 0.000 0.271 421 P C -2.430 174.938 177.300 0.112 0.000 1.233 421 P CA -1.117 61.997 63.100 0.023 0.000 0.764 421 P CB 0.956 32.699 31.700 0.071 0.000 0.825 422 P HA -0.136 nan 4.420 nan 0.000 0.222 422 P C 1.187 178.599 177.300 0.187 0.000 1.147 422 P CA 1.270 64.486 63.100 0.193 0.000 0.790 422 P CB 0.149 31.943 31.700 0.156 0.000 0.780 423 E N -0.569 119.737 120.200 0.177 0.000 2.085 423 E HA -0.083 4.267 4.350 0.000 0.000 0.194 423 E C 0.510 177.133 176.600 0.038 0.000 0.994 423 E CA 0.577 56.991 56.400 0.024 0.000 0.801 423 E CB -0.956 28.652 29.700 -0.154 0.000 0.743 423 E HN 0.031 nan 8.360 nan 0.000 0.453 424 V N 2.097 122.108 119.914 0.162 0.000 2.450 424 V HA -0.075 4.045 4.120 0.000 0.000 0.281 424 V C 0.424 176.640 176.094 0.203 0.000 1.019 424 V CA 0.443 62.848 62.300 0.175 0.000 1.062 424 V CB 0.403 32.331 31.823 0.176 0.000 0.979 424 V HN 0.163 nan 8.190 nan 0.000 0.477 425 F N 4.086 124.034 119.950 -0.004 0.000 2.622 425 F HA 0.634 5.161 4.527 0.000 0.000 0.288 425 F C 0.905 176.683 175.800 -0.038 0.000 1.120 425 F CA 0.595 58.560 58.000 -0.058 0.000 1.423 425 F CB 0.439 39.375 39.000 -0.107 0.000 1.127 425 F HN 0.567 nan 8.300 nan 0.000 0.588 426 A N -0.565 122.309 122.820 0.091 0.000 2.566 426 A HA 0.596 4.916 4.320 0.000 0.000 0.290 426 A C -1.626 176.082 177.584 0.206 0.000 1.071 426 A CA -0.249 51.839 52.037 0.084 0.000 0.658 426 A CB 0.805 19.840 19.000 0.059 0.000 1.285 426 A HN 0.436 nan 8.150 nan 0.000 0.427 427 H N -1.925 117.127 119.070 -0.028 0.000 2.948 427 H HA 0.710 5.266 4.556 0.000 0.000 0.315 427 H C 0.237 175.521 175.328 -0.074 0.000 1.360 427 H CA -0.401 55.625 56.048 -0.037 0.000 1.125 427 H CB 1.108 30.856 29.762 -0.022 0.000 1.844 427 H HN 2.336 nan 8.280 nan 0.000 0.529 428 G N -0.099 108.557 108.800 -0.239 0.000 2.205 428 G HA2 -0.141 3.819 3.960 0.000 0.000 0.180 428 G HA3 -0.141 3.819 3.960 0.000 0.000 0.180 428 G C -0.255 174.400 174.900 -0.408 0.000 1.004 428 G CA -0.022 44.869 45.100 -0.348 0.000 0.670 428 G HN 0.537 nan 8.290 nan 0.000 0.496 429 L N 0.990 122.037 121.223 -0.294 0.000 2.371 429 L HA 0.557 4.898 4.340 0.000 0.000 0.272 429 L C 1.487 178.135 176.870 -0.371 0.000 1.124 429 L CA -0.898 53.795 54.840 -0.246 0.000 0.816 429 L CB 0.808 42.818 42.059 -0.082 0.000 1.129 429 L HN 0.140 nan 8.230 nan 0.000 0.448 430 H N 0.644 119.709 119.070 -0.009 0.000 2.274 430 H HA 0.144 4.700 4.556 0.000 0.000 0.271 430 H C -0.321 174.954 175.328 -0.088 0.000 0.945 430 H CA 0.132 56.182 56.048 0.003 0.000 1.200 430 H CB 1.071 30.821 29.762 -0.019 0.000 1.456 430 H HN 0.520 nan 8.280 nan 0.000 0.536 431 D N 1.551 121.907 120.400 -0.072 0.000 2.714 431 D HA 0.172 4.812 4.640 0.000 0.000 0.264 431 D C -2.824 173.432 176.300 -0.073 0.000 1.231 431 D CA -1.700 52.165 54.000 -0.224 0.000 0.802 431 D CB 1.176 41.569 40.800 -0.679 0.000 1.319 431 D HN 0.023 nan 8.370 nan 0.000 0.528 432 P HA 0.330 nan 4.420 nan 0.000 0.280 432 P C 0.617 177.960 177.300 0.071 0.000 1.244 432 P CA -0.135 62.986 63.100 0.035 0.000 0.784 432 P CB 1.553 33.278 31.700 0.041 0.000 0.913 433 G N 2.945 111.811 108.800 0.109 0.000 2.508 433 G HA2 0.185 4.145 3.960 0.000 0.000 0.278 433 G HA3 0.185 4.145 3.960 0.000 0.000 0.278 433 G C -0.338 174.672 174.900 0.184 0.000 1.389 433 G CA -0.829 44.369 45.100 0.163 0.000 1.050 433 G HN 0.579 nan 8.290 nan 0.000 0.522 434 R N -0.975 119.667 120.500 0.237 0.000 2.458 434 R HA 0.097 4.437 4.340 0.000 0.000 0.303 434 R C -0.573 175.822 176.300 0.158 0.000 1.013 434 R CA -0.238 55.988 56.100 0.211 0.000 1.026 434 R CB -0.564 29.921 30.300 0.309 0.000 0.948 434 R HN 0.360 nan 8.270 nan 0.000 0.417 435 c N 4.717 123.392 118.600 0.125 0.000 2.499 435 c HA 0.332 4.902 4.570 0.000 0.000 0.386 435 c C 0.922 175.052 174.090 0.067 0.000 1.293 435 c CA -0.928 55.473 56.329 0.120 0.000 1.884 435 c CB -0.019 42.547 42.510 0.093 0.000 2.509 435 c HN 0.862 nan 8.230 nan 0.000 0.566 436 A N 3.613 126.455 122.820 0.036 0.000 2.546 436 A HA 0.398 4.718 4.320 0.000 0.000 0.243 436 A C -0.069 177.584 177.584 0.115 0.000 1.063 436 A CA 0.202 52.266 52.037 0.044 0.000 0.757 436 A CB 0.035 19.089 19.000 0.091 0.000 0.991 436 A HN 0.846 nan 8.150 nan 0.000 0.503 437 V N 3.958 123.914 119.914 0.071 0.000 2.326 437 V HA 0.275 4.395 4.120 0.000 0.000 0.281 437 V C -0.538 175.572 176.094 0.026 0.000 1.015 437 V CA -0.640 61.681 62.300 0.035 0.000 0.823 437 V CB 1.349 33.168 31.823 -0.006 0.000 1.009 437 V HN 0.915 nan 8.190 nan 0.000 0.436 438 D N 3.870 124.305 120.400 0.059 0.000 2.373 438 D HA 0.352 4.992 4.640 0.000 0.000 0.227 438 D C 0.953 177.232 176.300 -0.034 0.000 1.091 438 D CA -0.427 53.584 54.000 0.019 0.000 0.840 438 D CB 1.330 42.206 40.800 0.127 0.000 1.060 438 D HN 0.393 nan 8.370 nan 0.000 0.502 439 R N 1.950 122.376 120.500 -0.122 0.000 2.280 439 R HA 0.076 4.416 4.340 0.000 0.000 0.195 439 R C 0.050 176.065 176.300 -0.475 0.000 0.935 439 R CA 0.300 56.232 56.100 -0.281 0.000 1.033 439 R CB 0.286 30.376 30.300 -0.350 0.000 0.964 439 R HN 0.493 nan 8.270 nan 0.000 0.489 440 H N -0.155 118.910 119.070 -0.009 0.000 2.336 440 H HA 0.264 4.820 4.556 0.000 0.000 0.230 440 H C -2.515 172.812 175.328 -0.001 0.000 1.426 440 H CA -2.181 53.870 56.048 0.005 0.000 1.359 440 H CB 0.563 30.335 29.762 0.016 0.000 1.555 440 H HN -0.094 nan 8.280 nan 0.000 0.512 441 P HA -0.093 nan 4.420 nan 0.000 0.264 441 P C 0.951 178.311 177.300 0.101 0.000 1.179 441 P CA 0.509 63.686 63.100 0.129 0.000 0.763 441 P CB 0.994 32.778 31.700 0.140 0.000 0.806 442 T N -0.506 114.093 114.554 0.074 0.000 2.951 442 T HA -0.091 4.260 4.350 0.000 0.000 0.268 442 T C 0.590 175.305 174.700 0.026 0.000 1.073 442 T CA 1.163 63.279 62.100 0.026 0.000 1.134 442 T CB -0.447 68.394 68.868 -0.045 0.000 0.884 442 T HN 0.468 nan 8.240 nan 0.000 0.479 443 D N 1.638 122.067 120.400 0.050 0.000 2.339 443 D HA 0.096 4.736 4.640 0.000 0.000 0.241 443 D C 1.418 177.762 176.300 0.074 0.000 1.183 443 D CA -0.578 53.458 54.000 0.059 0.000 0.859 443 D CB 0.429 41.284 40.800 0.092 0.000 1.067 443 D HN 0.354 nan 8.370 nan 0.000 0.484 444 I N 1.562 122.168 120.570 0.060 0.000 2.676 444 I HA -0.077 4.093 4.170 0.000 0.000 0.259 444 I C 1.458 177.613 176.117 0.064 0.000 1.194 444 I CA 0.432 61.770 61.300 0.063 0.000 1.473 444 I CB -0.235 37.797 38.000 0.052 0.000 1.096 444 I HN 0.142 nan 8.210 nan 0.000 0.443 445 N N 1.503 120.240 118.700 0.063 0.000 2.364 445 N HA -0.039 4.701 4.740 0.000 0.000 0.183 445 N C 0.475 176.033 175.510 0.079 0.000 1.022 445 N CA 0.777 53.865 53.050 0.063 0.000 0.883 445 N CB -0.016 38.507 38.487 0.060 0.000 0.965 445 N HN 0.275 nan 8.380 nan 0.000 0.438 446 I N 0.610 121.235 120.570 0.092 0.000 2.428 446 I HA 0.103 4.273 4.170 0.000 0.000 0.296 446 I C 1.353 177.525 176.117 0.093 0.000 0.985 446 I CA -0.146 61.219 61.300 0.108 0.000 1.260 446 I CB 1.339 39.418 38.000 0.132 0.000 1.389 446 I HN 0.137 nan 8.210 nan 0.000 0.484 447 N N 3.903 122.658 118.700 0.092 0.000 2.436 447 N HA 0.046 4.786 4.740 0.000 0.000 0.178 447 N C -0.295 175.234 175.510 0.031 0.000 1.026 447 N CA 0.364 53.452 53.050 0.064 0.000 0.880 447 N CB 1.013 39.547 38.487 0.079 0.000 1.061 447 N HN 0.461 nan 8.380 nan 0.000 0.434 448 L N 0.912 122.160 121.223 0.042 0.000 2.464 448 L HA 0.447 4.787 4.340 0.000 0.000 0.266 448 L C -1.505 175.385 176.870 0.033 0.000 0.965 448 L CA -0.234 54.602 54.840 -0.007 0.000 0.833 448 L CB 2.038 44.043 42.059 -0.090 0.000 1.296 448 L HN -0.198 nan 8.230 nan 0.000 0.405 449 T N 5.868 120.461 114.554 0.066 0.000 2.807 449 T HA 0.687 5.037 4.350 0.000 0.000 0.279 449 T C -0.389 174.356 174.700 0.075 0.000 0.993 449 T CA -0.088 62.077 62.100 0.108 0.000 0.970 449 T CB 1.046 70.056 68.868 0.237 0.000 0.950 449 T HN 0.451 nan 8.240 nan 0.000 0.441 450 I N 3.264 123.848 120.570 0.024 0.000 2.404 450 I HA 0.512 4.683 4.170 0.000 0.000 0.293 450 I C -0.681 175.465 176.117 0.047 0.000 0.992 450 I CA -0.686 60.625 61.300 0.019 0.000 1.149 450 I CB 1.647 39.614 38.000 -0.056 0.000 1.315 450 I HN 0.311 nan 8.210 nan 0.000 0.446 451 L N 6.672 127.959 121.223 0.107 0.000 2.404 451 L HA 0.594 4.934 4.340 0.000 0.000 0.272 451 L C -1.422 175.574 176.870 0.210 0.000 0.980 451 L CA -0.238 54.666 54.840 0.106 0.000 0.836 451 L CB 1.147 43.257 42.059 0.084 0.000 1.238 451 L HN 0.704 nan 8.230 nan 0.000 0.408 452 c N 1.863 120.516 118.600 0.088 0.000 2.456 452 c HA 0.608 5.178 4.570 0.000 0.000 0.325 452 c C 0.568 174.637 174.090 -0.035 0.000 1.217 452 c CA -0.875 55.521 56.329 0.112 0.000 1.687 452 c CB 1.488 44.028 42.510 0.051 0.000 2.270 452 c HN 0.846 nan 8.230 nan 0.000 0.499 453 S N 1.448 117.177 115.700 0.049 0.000 2.580 453 S HA 0.623 5.094 4.470 0.000 0.000 0.274 453 S C -0.920 173.670 174.600 -0.017 0.000 1.329 453 S CA -0.135 58.013 58.200 -0.086 0.000 1.036 453 S CB 1.041 64.269 63.200 0.046 0.000 0.919 453 S HN 0.826 nan 8.310 nan 0.000 0.515 454 D N -0.480 119.891 120.400 -0.049 0.000 2.609 454 D HA 0.500 5.140 4.640 0.000 0.000 0.239 454 D C -0.688 175.597 176.300 -0.025 0.000 1.229 454 D CA -0.384 53.603 54.000 -0.021 0.000 0.808 454 D CB 2.254 43.050 40.800 -0.007 0.000 1.448 454 D HN 0.511 nan 8.370 nan 0.000 0.433 463 A N 2.816 125.127 122.820 -0.847 0.000 2.290 463 A HA 0.855 5.175 4.320 0.000 0.000 0.310 463 A C -0.084 177.295 177.584 -0.342 0.000 1.202 463 A CA -0.739 50.816 52.037 -0.804 0.000 0.837 463 A CB 0.442 18.660 19.000 -1.304 0.000 1.139 463 A HN 0.670 nan 8.150 nan 0.000 0.509 464 R N 1.232 121.591 120.500 -0.235 0.000 2.711 464 R HA 0.674 5.014 4.340 0.000 0.000 0.284 464 R C -1.244 174.967 176.300 -0.147 0.000 0.968 464 R CA -0.638 55.356 56.100 -0.177 0.000 0.924 464 R CB 1.682 31.903 30.300 -0.131 0.000 1.162 464 R HN 0.772 nan 8.270 nan 0.000 0.465 465 I N 1.969 122.422 120.570 -0.196 0.000 2.569 465 I HA 0.337 4.507 4.170 0.000 0.000 0.290 465 I C -1.641 174.396 176.117 -0.133 0.000 1.088 465 I CA -1.185 60.008 61.300 -0.178 0.000 1.047 465 I CB 1.878 39.682 38.000 -0.327 0.000 1.237 465 I HN 0.367 nan 8.210 nan 0.000 0.421 466 L N 7.354 128.541 121.223 -0.060 0.000 2.325 466 L HA 0.538 4.878 4.340 0.000 0.000 0.281 466 L C -1.179 175.707 176.870 0.028 0.000 1.004 466 L CA 0.057 54.891 54.840 -0.011 0.000 0.823 466 L CB 1.537 43.610 42.059 0.024 0.000 1.236 466 L HN 0.626 nan 8.230 nan 0.000 0.415 467 Q N 5.576 125.410 119.800 0.057 0.000 2.341 467 Q HA 0.554 4.895 4.340 0.000 0.000 0.268 467 Q C -1.082 175.028 176.000 0.183 0.000 1.013 467 Q CA -0.663 55.204 55.803 0.107 0.000 0.798 467 Q CB 2.227 31.027 28.738 0.104 0.000 1.253 467 Q HN 0.479 nan 8.270 nan 0.000 0.457 468 I N 4.277 124.966 120.570 0.197 0.000 2.321 468 I HA 0.347 4.517 4.170 0.000 0.000 0.291 468 I C 0.152 176.438 176.117 0.282 0.000 0.998 468 I CA -0.642 60.850 61.300 0.319 0.000 1.227 468 I CB 0.590 38.742 38.000 0.253 0.000 1.368 468 I HN 0.558 nan 8.210 nan 0.000 0.466 469 I N 5.210 125.981 120.570 0.336 0.000 2.440 469 I HA 0.184 4.354 4.170 0.000 0.000 0.294 469 I C 1.468 177.665 176.117 0.135 0.000 0.995 469 I CA -0.721 60.681 61.300 0.171 0.000 1.306 469 I CB 1.113 39.167 38.000 0.090 0.000 1.407 469 I HN 0.520 nan 8.210 nan 0.000 0.501 470 K N 4.927 125.382 120.400 0.092 0.000 1.987 470 K HA -0.157 4.163 4.320 0.000 0.000 0.216 470 K C 1.504 178.143 176.600 0.065 0.000 1.051 470 K CA 2.282 58.617 56.287 0.080 0.000 0.942 470 K CB -0.617 31.916 32.500 0.056 0.000 0.722 470 K HN 0.851 nan 8.250 nan 0.000 0.444 471 G N -0.122 108.693 108.800 0.025 0.000 3.189 471 G HA2 0.015 3.975 3.960 0.000 0.000 0.225 471 G HA3 0.015 3.975 3.960 0.000 0.000 0.225 471 G C -0.402 174.473 174.900 -0.042 0.000 1.159 471 G CA -0.422 44.682 45.100 0.007 0.000 0.763 471 G HN 0.282 nan 8.290 nan 0.000 0.549 472 K N 1.801 122.138 120.400 -0.106 0.000 2.402 472 K HA 0.059 4.379 4.320 0.000 0.000 0.285 472 K C -0.686 175.756 176.600 -0.264 0.000 1.054 472 K CA -0.333 55.771 56.287 -0.304 0.000 1.001 472 K CB 0.413 32.511 32.500 -0.671 0.000 0.946 472 K HN 0.068 nan 8.250 nan 0.000 0.473 473 D N 5.072 125.364 120.400 -0.180 0.000 2.380 473 D HA 0.013 4.653 4.640 0.000 0.000 0.230 473 D C -0.949 175.282 176.300 -0.115 0.000 1.154 473 D CA -0.308 53.648 54.000 -0.074 0.000 0.859 473 D CB 0.284 41.063 40.800 -0.034 0.000 1.045 473 D HN 0.393 nan 8.370 nan 0.000 0.495 474 Y N 2.610 122.920 120.300 0.017 0.000 2.402 474 Y HA 0.078 4.628 4.550 0.000 0.000 0.333 474 Y C 1.451 177.309 175.900 -0.070 0.000 1.076 474 Y CA -0.149 57.925 58.100 -0.044 0.000 1.299 474 Y CB 1.230 39.623 38.460 -0.111 0.000 1.197 474 Y HN 0.425 nan 8.280 nan 0.000 0.517 475 E N 0.750 120.983 120.200 0.055 0.000 2.476 475 E HA 0.095 4.445 4.350 0.000 0.000 0.199 475 E C -0.325 176.255 176.600 -0.034 0.000 1.021 475 E CA 0.107 56.512 56.400 0.010 0.000 0.907 475 E CB 0.484 30.188 29.700 0.007 0.000 0.974 475 E HN 0.560 nan 8.360 nan 0.000 0.489 476 S N -1.711 113.967 115.700 -0.038 0.000 2.656 476 S HA 0.425 4.895 4.470 0.000 0.000 0.273 476 S C -0.702 173.811 174.600 -0.146 0.000 1.168 476 S CA -1.067 57.071 58.200 -0.103 0.000 0.817 476 S CB 1.268 64.448 63.200 -0.033 0.000 1.146 476 S HN -0.064 nan 8.310 nan 0.000 0.475 477 E N 2.105 122.193 120.200 -0.187 0.000 2.316 477 E HA 0.356 4.706 4.350 0.000 0.000 0.275 477 E C -2.208 174.246 176.600 -0.243 0.000 1.029 477 E CA -1.954 54.272 56.400 -0.290 0.000 0.871 477 E CB 0.461 30.087 29.700 -0.122 0.000 1.022 477 E HN 0.406 nan 8.360 nan 0.000 0.418 478 P HA -0.013 nan 4.420 nan 0.000 0.267 478 P C -0.848 176.355 177.300 -0.163 0.000 1.205 478 P CA -0.019 62.926 63.100 -0.259 0.000 0.765 478 P CB 0.898 32.356 31.700 -0.402 0.000 0.828 479 S N 2.446 118.088 115.700 -0.097 0.000 2.562 479 S HA 0.127 4.597 4.470 0.000 0.000 0.281 479 S C 0.654 175.185 174.600 -0.115 0.000 1.333 479 S CA -0.392 57.745 58.200 -0.104 0.000 1.052 479 S CB -0.035 63.111 63.200 -0.090 0.000 0.884 479 S HN 0.338 nan 8.310 nan 0.000 0.506 480 L N 4.411 125.550 121.223 -0.139 0.000 2.385 480 L HA 0.224 4.564 4.340 0.000 0.000 0.285 480 L C 0.151 176.921 176.870 -0.167 0.000 1.125 480 L CA -0.220 54.536 54.840 -0.140 0.000 0.890 480 L CB -0.267 41.706 42.059 -0.143 0.000 1.251 480 L HN 0.488 nan 8.230 nan 0.000 0.445 481 L N 2.820 123.927 121.223 -0.193 0.000 2.470 481 L HA 0.281 4.621 4.340 0.000 0.000 0.243 481 L C 0.311 176.997 176.870 -0.307 0.000 1.227 481 L CA -0.026 54.667 54.840 -0.246 0.000 0.824 481 L CB 0.496 42.382 42.059 -0.288 0.000 1.175 481 L HN 0.538 nan 8.230 nan 0.000 0.503 482 E N -0.367 119.622 120.200 -0.351 0.000 2.292 482 E HA 0.348 4.698 4.350 0.000 0.000 0.272 482 E C -1.579 174.771 176.600 -0.417 0.000 0.881 482 E CA -0.708 55.494 56.400 -0.330 0.000 0.754 482 E CB 1.443 31.025 29.700 -0.196 0.000 1.201 482 E HN 0.200 nan 8.360 nan 0.000 0.425 483 F N 3.146 122.882 119.950 -0.357 0.000 2.504 483 F HA 0.235 4.762 4.527 0.000 0.000 0.369 483 F C 0.573 176.278 175.800 -0.159 0.000 1.082 483 F CA 0.335 58.147 58.000 -0.314 0.000 1.216 483 F CB 0.753 39.495 39.000 -0.430 0.000 1.108 483 F HN 0.244 nan 8.300 nan 0.000 0.554 484 K N 5.748 126.189 120.400 0.068 0.000 2.541 484 K HA 0.532 4.852 4.320 0.000 0.000 0.250 484 K C -2.642 174.013 176.600 0.093 0.000 0.950 484 K CA -1.568 54.758 56.287 0.065 0.000 0.805 484 K CB 1.290 33.790 32.500 -0.001 0.000 1.166 484 K HN 0.353 nan 8.250 nan 0.000 0.430 485 P HA 0.399 nan 4.420 nan 0.000 0.289 485 P C -1.475 175.953 177.300 0.214 0.000 1.299 485 P CA -0.430 62.739 63.100 0.113 0.000 0.766 485 P CB 0.349 32.087 31.700 0.064 0.000 1.226 486 F N -1.172 118.764 119.950 -0.023 0.000 2.605 486 F HA 0.313 4.840 4.527 0.000 0.000 0.320 486 F C -0.463 175.298 175.800 -0.064 0.000 1.159 486 F CA -0.642 57.323 58.000 -0.058 0.000 0.999 486 F CB 1.884 40.837 39.000 -0.078 0.000 1.258 486 F HN 0.193 nan 8.300 nan 0.000 0.464 487 S N 4.968 120.208 115.700 -0.766 0.000 2.681 487 S HA 0.152 4.622 4.470 0.000 0.000 0.313 487 S C 0.331 174.453 174.600 -0.796 0.000 1.137 487 S CA -0.234 57.613 58.200 -0.588 0.000 1.045 487 S CB -0.362 62.593 63.200 -0.409 0.000 1.208 487 S HN 0.813 nan 8.310 nan 0.000 0.523 488 N N 4.524 122.968 118.700 -0.427 0.000 2.284 488 N HA 0.422 5.162 4.740 0.000 0.000 0.210 488 N C 0.964 176.413 175.510 -0.102 0.000 1.029 488 N CA 1.623 54.566 53.050 -0.178 0.000 1.039 488 N CB -0.817 37.745 38.487 0.125 0.000 1.268 488 N HN 0.846 nan 8.380 nan 0.000 0.546 489 G N -0.542 108.233 108.800 -0.042 0.000 2.693 489 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 489 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 489 G C -2.539 172.370 174.900 0.015 0.000 1.354 489 G CA -0.135 44.952 45.100 -0.021 0.000 0.873 489 G HN 0.514 nan 8.290 nan 0.000 0.562 490 P HA 0.446 nan 4.420 nan 0.000 0.234 490 P C 0.050 177.387 177.300 0.062 0.000 1.799 490 P CA -0.310 62.814 63.100 0.040 0.000 1.118 490 P CB 0.066 31.788 31.700 0.036 0.000 1.827 491 L N 2.914 124.190 121.223 0.088 0.000 2.331 491 L HA 0.171 4.511 4.340 0.000 0.000 0.278 491 L C 1.809 178.786 176.870 0.178 0.000 1.106 491 L CA -0.557 54.370 54.840 0.145 0.000 0.824 491 L CB 1.542 43.712 42.059 0.184 0.000 1.142 491 L HN 0.055 nan 8.230 nan 0.000 0.443 492 V N 2.406 122.455 119.914 0.225 0.000 2.725 492 V HA 0.229 4.349 4.120 0.000 0.000 0.247 492 V C 1.052 177.371 176.094 0.375 0.000 1.058 492 V CA 1.229 63.675 62.300 0.244 0.000 1.080 492 V CB -0.100 31.836 31.823 0.188 0.000 0.713 492 V HN 1.069 nan 8.190 nan 0.000 0.465 493 G N -1.702 107.393 108.800 0.492 0.000 2.350 493 G HA2 0.501 4.461 3.960 0.000 0.000 0.276 493 G HA3 0.501 4.461 3.960 0.000 0.000 0.276 493 G C -0.555 174.360 174.900 0.024 0.000 1.313 493 G CA 0.102 45.454 45.100 0.420 0.000 0.903 493 G HN 0.708 nan 8.290 nan 0.000 0.490 494 G N -1.745 106.685 108.800 -0.617 0.000 2.682 494 G HA2 1.000 4.960 3.960 0.000 0.000 0.303 494 G HA3 1.000 4.960 3.960 0.000 0.000 0.303 494 G C -1.293 173.034 174.900 -0.955 0.000 1.341 494 G CA 0.271 44.450 45.100 -1.535 0.000 0.784 494 G HN 1.862 nan 8.290 nan 0.000 0.497 495 F N -1.996 117.446 119.950 -0.847 0.000 2.713 495 F HA 0.767 5.294 4.527 0.000 0.000 0.311 495 F C -0.810 174.805 175.800 -0.309 0.000 1.141 495 F CA -1.509 56.230 58.000 -0.435 0.000 0.939 495 F CB 1.232 40.032 39.000 -0.334 0.000 1.325 495 F HN 0.431 nan 8.300 nan 0.000 0.453 496 V N 1.294 121.205 119.914 -0.004 0.000 2.539 496 V HA 0.283 4.403 4.120 0.000 0.000 0.292 496 V C -1.203 174.920 176.094 0.048 0.000 1.045 496 V CA -0.717 61.456 62.300 -0.211 0.000 0.945 496 V CB 1.355 32.943 31.823 -0.392 0.000 0.993 496 V HN 0.782 nan 8.190 nan 0.000 0.464 497 Y N 4.763 124.989 120.300 -0.123 0.000 2.385 497 Y HA 0.477 5.028 4.550 0.000 0.000 0.341 497 Y C 0.967 176.751 175.900 -0.194 0.000 0.965 497 Y CA -0.462 57.598 58.100 -0.066 0.000 1.180 497 Y CB 0.690 39.134 38.460 -0.027 0.000 1.139 497 Y HN 0.566 nan 8.280 nan 0.000 0.502 498 R N 4.075 124.225 120.500 -0.585 0.000 2.629 498 R HA 0.244 4.584 4.340 0.000 0.000 0.408 498 R C 0.750 176.847 176.300 -0.338 0.000 1.057 498 R CA 0.029 55.857 56.100 -0.453 0.000 1.119 498 R CB 0.730 30.878 30.300 -0.253 0.000 1.403 498 R HN 0.845 nan 8.270 nan 0.000 0.576 499 G N -0.002 108.160 108.800 -1.063 0.000 2.479 499 G HA2 -0.045 3.915 3.960 0.000 0.000 0.275 499 G HA3 -0.045 3.915 3.960 0.000 0.000 0.275 499 G C 0.644 175.413 174.900 -0.220 0.000 1.421 499 G CA 0.068 44.758 45.100 -0.682 0.000 1.059 499 G HN 0.294 nan 8.290 nan 0.000 0.535 500 c N -2.210 116.385 118.600 -0.008 0.000 3.095 500 c HA 0.226 4.796 4.570 0.000 0.000 0.472 500 c C 2.505 176.659 174.090 0.106 0.000 1.348 500 c CA 1.089 57.435 56.329 0.030 0.000 2.206 500 c CB -0.658 41.843 42.510 -0.016 0.000 3.088 500 c HN 0.824 nan 8.230 nan 0.000 0.599 501 Q N 1.073 120.977 119.800 0.173 0.000 2.245 501 Q HA 0.154 4.494 4.340 0.000 0.000 0.201 501 Q C 0.936 177.015 176.000 0.133 0.000 0.955 501 Q CA 1.524 57.398 55.803 0.118 0.000 0.870 501 Q CB -0.313 28.476 28.738 0.085 0.000 0.945 501 Q HN 0.478 nan 8.270 nan 0.000 0.461 502 S N -0.339 115.501 115.700 0.233 0.000 2.429 502 S HA 0.225 4.695 4.470 0.000 0.000 0.302 502 S C 0.062 174.810 174.600 0.248 0.000 1.115 502 S CA -0.616 57.694 58.200 0.183 0.000 1.095 502 S CB 1.105 64.329 63.200 0.041 0.000 0.987 502 S HN 0.438 nan 8.310 nan 0.000 0.474 503 E N 3.152 123.440 120.200 0.146 0.000 2.140 503 E HA -0.049 4.301 4.350 0.000 0.000 0.191 503 E C 2.154 178.855 176.600 0.168 0.000 0.973 503 E CA 0.375 56.846 56.400 0.118 0.000 0.829 503 E CB 0.090 29.814 29.700 0.039 0.000 0.781 503 E HN 0.768 nan 8.360 nan 0.000 0.466 504 R N 0.603 121.195 120.500 0.154 0.000 2.115 504 R HA -0.043 4.297 4.340 0.000 0.000 0.226 504 R C 1.965 178.386 176.300 0.202 0.000 1.100 504 R CA 0.822 57.018 56.100 0.161 0.000 0.980 504 R CB -0.325 30.050 30.300 0.126 0.000 0.875 504 R HN 0.075 nan 8.270 nan 0.000 0.445 505 L N 0.489 121.831 121.223 0.198 0.000 2.552 505 L HA 0.100 4.440 4.340 0.000 0.000 0.227 505 L C 0.135 177.150 176.870 0.243 0.000 1.146 505 L CA 0.305 55.175 54.840 0.049 0.000 0.858 505 L CB -0.553 41.237 42.059 -0.448 0.000 0.969 505 L HN 0.128 nan 8.230 nan 0.000 0.451 506 Y N 0.302 120.754 120.300 0.253 0.000 2.811 506 Y HA 0.313 4.863 4.550 0.000 0.000 0.334 506 Y C 1.570 177.529 175.900 0.099 0.000 1.247 506 Y CA 0.921 59.154 58.100 0.221 0.000 1.526 506 Y CB 0.360 38.890 38.460 0.118 0.000 1.284 506 Y HN 0.287 nan 8.280 nan 0.000 0.586 507 G N 2.816 111.357 108.800 -0.432 0.000 2.184 507 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 507 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 507 G C -0.033 174.765 174.900 -0.170 0.000 0.975 507 G CA 0.303 45.218 45.100 -0.308 0.000 0.642 507 G HN 0.743 nan 8.290 nan 0.000 0.536 508 S N 0.292 115.930 115.700 -0.104 0.000 2.475 508 S HA 0.587 5.057 4.470 0.000 0.000 0.281 508 S C -0.453 174.079 174.600 -0.114 0.000 1.198 508 S CA -0.457 57.731 58.200 -0.020 0.000 1.063 508 S CB 0.844 64.038 63.200 -0.010 0.000 0.972 508 S HN 0.280 nan 8.310 nan 0.000 0.486 509 Y N 1.965 122.286 120.300 0.035 0.000 2.556 509 Y HA 0.297 4.848 4.550 0.000 0.000 0.352 509 Y C 0.314 176.132 175.900 -0.137 0.000 1.006 509 Y CA -0.687 57.400 58.100 -0.022 0.000 1.277 509 Y CB -0.217 38.358 38.460 0.191 0.000 1.136 509 Y HN 0.316 nan 8.280 nan 0.000 0.523 510 V N 4.751 124.394 119.914 -0.453 0.000 2.607 510 V HA 0.293 4.413 4.120 0.000 0.000 0.289 510 V C -0.316 175.298 176.094 -0.801 0.000 1.053 510 V CA -0.617 61.336 62.300 -0.580 0.000 0.996 510 V CB 0.762 32.034 31.823 -0.920 0.000 0.995 510 V HN 0.440 nan 8.190 nan 0.000 0.476 511 F N 1.351 121.159 119.950 -0.237 0.000 2.581 511 F HA 0.730 5.257 4.527 0.000 0.000 0.311 511 F C 0.454 176.251 175.800 -0.004 0.000 1.113 511 F CA -0.404 57.515 58.000 -0.135 0.000 0.935 511 F CB 2.399 41.380 39.000 -0.032 0.000 1.232 511 F HN 0.613 nan 8.300 nan 0.000 0.445 512 G N 1.804 110.704 108.800 0.167 0.000 2.566 512 G HA2 0.513 4.473 3.960 0.000 0.000 0.311 512 G HA3 0.513 4.473 3.960 0.000 0.000 0.311 512 G C -1.705 173.174 174.900 -0.035 0.000 1.322 512 G CA -0.670 44.296 45.100 -0.224 0.000 0.969 512 G HN 0.546 nan 8.290 nan 0.000 0.490 513 D N 0.120 120.423 120.400 -0.161 0.000 2.388 513 D HA 0.133 4.774 4.640 0.000 0.000 0.254 513 D C 1.598 177.880 176.300 -0.031 0.000 1.111 513 D CA -0.871 53.107 54.000 -0.036 0.000 0.993 513 D CB 1.078 41.858 40.800 -0.033 0.000 1.118 513 D HN 0.526 nan 8.370 nan 0.000 0.502 514 R N 0.464 120.984 120.500 0.032 0.000 2.120 514 R HA -0.093 4.247 4.340 0.000 0.000 0.234 514 R C 0.849 177.192 176.300 0.072 0.000 1.123 514 R CA 1.155 57.298 56.100 0.072 0.000 0.975 514 R CB -0.707 29.656 30.300 0.105 0.000 0.866 514 R HN 0.378 nan 8.270 nan 0.000 0.446 515 N N 0.347 119.063 118.700 0.027 0.000 2.467 515 N HA 0.032 4.772 4.740 0.000 0.000 0.184 515 N C 0.747 176.285 175.510 0.046 0.000 1.106 515 N CA 1.023 54.069 53.050 -0.007 0.000 0.892 515 N CB 0.874 39.352 38.487 -0.016 0.000 0.969 515 N HN 0.577 nan 8.380 nan 0.000 0.454 516 G N 1.099 109.921 108.800 0.036 0.000 2.135 516 G HA2 -0.216 3.745 3.960 0.000 0.000 0.183 516 G HA3 -0.216 3.745 3.960 0.000 0.000 0.183 516 G C -0.611 174.314 174.900 0.041 0.000 1.004 516 G CA -0.598 44.574 45.100 0.120 0.000 0.677 516 G HN 0.330 nan 8.290 nan 0.000 0.512 517 N N -0.283 118.362 118.700 -0.092 0.000 2.514 517 N HA 0.657 5.397 4.740 0.000 0.000 0.277 517 N C -0.542 174.817 175.510 -0.252 0.000 1.126 517 N CA 0.262 53.290 53.050 -0.037 0.000 0.978 517 N CB 0.570 39.041 38.487 -0.026 0.000 1.106 517 N HN 0.170 nan 8.380 nan 0.000 0.461 518 F N 1.325 121.330 119.950 0.092 0.000 2.520 518 F HA 0.513 5.041 4.527 0.000 0.000 0.322 518 F C -0.392 175.427 175.800 0.032 0.000 1.103 518 F CA -1.194 56.849 58.000 0.072 0.000 0.926 518 F CB 1.233 40.269 39.000 0.059 0.000 1.154 518 F HN 0.212 nan 8.300 nan 0.000 0.453 519 L N 0.233 121.572 121.223 0.193 0.000 2.333 519 L HA 1.002 5.342 4.340 0.000 0.000 0.263 519 L C -0.324 176.626 176.870 0.135 0.000 1.014 519 L CA -0.670 54.233 54.840 0.105 0.000 0.820 519 L CB 1.861 43.913 42.059 -0.012 0.000 1.352 519 L HN 0.577 nan 8.230 nan 0.000 0.421 520 T N -0.326 114.286 114.554 0.095 0.000 2.863 520 T HA 0.801 5.151 4.350 0.000 0.000 0.285 520 T C -0.545 174.234 174.700 0.131 0.000 1.009 520 T CA -0.634 61.533 62.100 0.113 0.000 0.989 520 T CB 1.225 70.129 68.868 0.061 0.000 1.004 520 T HN 0.673 nan 8.240 nan 0.000 0.455 521 L N 1.895 123.237 121.223 0.197 0.000 2.334 521 L HA 0.715 5.055 4.340 0.000 0.000 0.273 521 L C -0.112 176.988 176.870 0.383 0.000 1.013 521 L CA -0.766 54.187 54.840 0.187 0.000 0.816 521 L CB 2.045 44.042 42.059 -0.104 0.000 1.278 521 L HN 0.753 nan 8.230 nan 0.000 0.431 522 Q N 2.322 122.362 119.800 0.400 0.000 2.313 522 Q HA 0.234 4.574 4.340 0.000 0.000 0.260 522 Q C -1.681 174.294 176.000 -0.043 0.000 0.972 522 Q CA -0.606 55.339 55.803 0.237 0.000 0.886 522 Q CB 2.455 31.275 28.738 0.136 0.000 1.373 522 Q HN 0.591 nan 8.270 nan 0.000 0.416 523 Q N 1.558 121.066 119.800 -0.487 0.000 2.256 523 Q HA 0.356 4.696 4.340 0.000 0.000 0.254 523 Q C -0.796 174.991 176.000 -0.355 0.000 0.916 523 Q CA -0.140 55.143 55.803 -0.867 0.000 0.932 523 Q CB 1.653 29.516 28.738 -1.458 0.000 1.207 523 Q HN 0.598 nan 8.270 nan 0.000 0.426 524 S N 4.130 119.677 115.700 -0.255 0.000 2.531 524 S HA 0.193 4.663 4.470 0.000 0.000 0.279 524 S C -1.916 172.618 174.600 -0.109 0.000 1.305 524 S CA -1.236 56.893 58.200 -0.120 0.000 1.058 524 S CB 0.676 63.836 63.200 -0.066 0.000 0.899 524 S HN 0.565 nan 8.310 nan 0.000 0.493 525 P HA 0.028 nan 4.420 nan 0.000 0.236 525 P C 1.214 178.503 177.300 -0.020 0.000 1.177 525 P CA 0.094 63.174 63.100 -0.033 0.000 0.773 525 P CB 0.162 31.861 31.700 -0.001 0.000 0.878 526 V N -0.852 119.052 119.914 -0.017 0.000 2.374 526 V HA 0.024 4.144 4.120 0.000 0.000 0.241 526 V C 1.062 177.151 176.094 -0.008 0.000 1.034 526 V CA 2.045 64.341 62.300 -0.007 0.000 1.037 526 V CB -0.656 31.166 31.823 -0.001 0.000 0.682 526 V HN 0.159 nan 8.190 nan 0.000 0.463 527 T N -1.221 113.324 114.554 -0.014 0.000 2.884 527 T HA 0.273 4.623 4.350 0.000 0.000 0.277 527 T C 0.827 175.513 174.700 -0.023 0.000 0.976 527 T CA -0.037 62.059 62.100 -0.007 0.000 0.956 527 T CB 1.075 69.945 68.868 0.003 0.000 1.113 527 T HN 0.542 nan 8.240 nan 0.000 0.554 528 K N -0.490 119.909 120.400 -0.002 0.000 2.525 528 K HA 0.080 4.400 4.320 0.000 0.000 0.192 528 K C 0.496 177.073 176.600 -0.039 0.000 1.029 528 K CA 0.096 56.382 56.287 -0.002 0.000 1.029 528 K CB 0.049 32.579 32.500 0.050 0.000 0.814 528 K HN 0.318 nan 8.250 nan 0.000 0.503 529 Q N 0.669 120.446 119.800 -0.037 0.000 2.259 529 Q HA 0.144 4.484 4.340 0.000 0.000 0.246 529 Q C -1.078 174.909 176.000 -0.021 0.000 0.920 529 Q CA 0.001 55.826 55.803 0.038 0.000 0.895 529 Q CB 0.799 29.575 28.738 0.063 0.000 1.220 529 Q HN 0.204 nan 8.270 nan 0.000 0.439 530 W N 2.200 123.567 121.300 0.111 0.000 2.529 530 W HA 0.329 4.989 4.660 0.000 0.000 0.321 530 W C 0.090 176.682 176.519 0.122 0.000 1.047 530 W CA -0.456 56.979 57.345 0.151 0.000 1.216 530 W CB 1.226 30.855 29.460 0.281 0.000 1.357 530 W HN 0.430 nan 8.180 nan 0.000 0.489 531 Q N 0.771 120.761 119.800 0.317 0.000 2.433 531 Q HA 0.593 4.933 4.340 0.000 0.000 0.279 531 Q C -1.243 174.862 176.000 0.175 0.000 1.105 531 Q CA -1.231 54.700 55.803 0.212 0.000 0.815 531 Q CB 2.799 31.616 28.738 0.132 0.000 1.403 531 Q HN 0.532 nan 8.270 nan 0.000 0.435 532 E N 1.361 121.626 120.200 0.110 0.000 2.166 532 E HA 0.389 4.739 4.350 0.000 0.000 0.275 532 E C -1.322 175.302 176.600 0.040 0.000 0.941 532 E CA -0.640 55.793 56.400 0.056 0.000 0.784 532 E CB 1.128 30.830 29.700 0.003 0.000 1.115 532 E HN 0.567 nan 8.360 nan 0.000 0.399 533 K N 3.114 123.538 120.400 0.041 0.000 2.480 533 K HA 0.576 4.897 4.320 0.000 0.000 0.258 533 K C -2.845 173.775 176.600 0.033 0.000 0.990 533 K CA -2.400 53.907 56.287 0.034 0.000 0.857 533 K CB 1.470 34.000 32.500 0.051 0.000 1.384 533 K HN 0.243 nan 8.250 nan 0.000 0.446 534 P HA 0.157 nan 4.420 nan 0.000 0.277 534 P C -1.015 176.336 177.300 0.085 0.000 1.240 534 P CA -0.705 62.425 63.100 0.050 0.000 0.798 534 P CB 0.520 32.242 31.700 0.037 0.000 0.979 535 L N 2.686 123.979 121.223 0.118 0.000 2.356 535 L HA 0.397 4.737 4.340 0.000 0.000 0.277 535 L C -1.045 175.923 176.870 0.163 0.000 0.996 535 L CA -0.784 54.133 54.840 0.128 0.000 0.822 535 L CB 1.158 43.257 42.059 0.067 0.000 1.256 535 L HN 0.481 nan 8.230 nan 0.000 0.413 536 c N 6.430 125.131 118.600 0.168 0.000 2.330 536 c HA 0.672 5.242 4.570 0.000 0.000 0.344 536 c C -0.248 173.938 174.090 0.160 0.000 1.273 536 c CA -0.577 55.848 56.329 0.159 0.000 1.879 536 c CB 0.483 43.065 42.510 0.120 0.000 2.376 536 c HN 0.725 nan 8.230 nan 0.000 0.534 537 L N 6.494 127.813 121.223 0.159 0.000 2.457 537 L HA 0.675 5.015 4.340 0.000 0.000 0.266 537 L C 0.362 177.325 176.870 0.154 0.000 0.979 537 L CA 0.322 55.218 54.840 0.093 0.000 0.857 537 L CB 1.204 43.213 42.059 -0.085 0.000 1.213 537 L HN 0.919 nan 8.230 nan 0.000 0.418 538 G N 1.740 110.601 108.800 0.103 0.000 2.562 538 G HA2 0.497 4.457 3.960 0.000 0.000 0.275 538 G HA3 0.497 4.457 3.960 0.000 0.000 0.275 538 G C -0.039 174.903 174.900 0.070 0.000 1.196 538 G CA 0.173 45.328 45.100 0.091 0.000 0.908 538 G HN 0.653 nan 8.290 nan 0.000 0.524 539 T N -1.809 112.768 114.554 0.038 0.000 2.770 539 T HA 0.512 4.862 4.350 0.000 0.000 0.281 539 T C 0.777 175.490 174.700 0.022 0.000 0.981 539 T CA -0.403 61.707 62.100 0.017 0.000 0.955 539 T CB 0.932 69.777 68.868 -0.037 0.000 1.060 539 T HN 0.373 nan 8.240 nan 0.000 0.531 540 S N -0.126 115.595 115.700 0.035 0.000 2.600 540 S HA 0.582 5.053 4.470 0.000 0.000 0.265 540 S C 1.345 175.964 174.600 0.032 0.000 1.325 540 S CA 0.230 58.463 58.200 0.055 0.000 1.002 540 S CB 0.232 63.494 63.200 0.103 0.000 0.921 540 S HN 1.508 nan 8.310 nan 0.000 0.554 541 G N 1.261 110.080 108.800 0.031 0.000 4.257 541 G HA2 -0.246 3.714 3.960 0.000 0.000 0.270 541 G HA3 -0.246 3.714 3.960 0.000 0.000 0.270 541 G C 0.313 175.219 174.900 0.010 0.000 1.717 541 G CA 0.200 45.310 45.100 0.017 0.000 1.170 541 G HN 1.025 nan 8.290 nan 0.000 0.642 542 S N -0.328 115.375 115.700 0.005 0.000 2.722 542 S HA 0.473 4.943 4.470 0.000 0.000 0.292 542 S C 1.159 175.761 174.600 0.004 0.000 1.135 542 S CA 0.376 58.576 58.200 0.000 0.000 1.003 542 S CB 0.902 64.100 63.200 -0.004 0.000 1.067 542 S HN 1.641 nan 8.310 nan 0.000 0.546 543 c N 2.750 121.350 118.600 -0.001 0.000 2.554 543 c HA 0.523 5.094 4.570 0.000 0.000 0.434 543 c C 0.815 174.913 174.090 0.013 0.000 1.316 543 c CA -1.092 55.242 56.329 0.008 0.000 1.671 543 c CB -2.520 39.991 42.510 0.002 0.000 2.172 543 c HN 0.609 nan 8.230 nan 0.000 0.601 544 R N 1.072 121.579 120.500 0.011 0.000 2.583 544 R HA 0.608 4.949 4.340 0.000 0.000 0.268 544 R C 1.149 177.463 176.300 0.024 0.000 1.101 544 R CA 0.953 57.065 56.100 0.020 0.000 1.180 544 R CB 0.375 30.681 30.300 0.010 0.000 1.128 544 R HN 0.759 nan 8.270 nan 0.000 0.568 545 G N 0.325 109.153 108.800 0.048 0.000 2.645 545 G HA2 -0.292 3.668 3.960 0.000 0.000 0.239 545 G HA3 -0.292 3.668 3.960 0.000 0.000 0.239 545 G C -1.284 173.704 174.900 0.146 0.000 1.331 545 G CA 0.193 45.321 45.100 0.046 0.000 0.890 545 G HN 0.714 nan 8.290 nan 0.000 0.572 546 Y N -3.130 117.193 120.300 0.039 0.000 2.421 546 Y HA 0.677 5.227 4.550 0.000 0.000 0.339 546 Y C -0.103 175.852 175.900 0.091 0.000 0.996 546 Y CA -2.159 55.990 58.100 0.082 0.000 1.046 546 Y CB 0.838 39.346 38.460 0.079 0.000 1.226 546 Y HN 1.105 nan 8.280 nan 0.000 0.445 547 F N 4.254 124.240 119.950 0.061 0.000 2.612 547 F HA 0.375 4.902 4.527 0.000 0.000 0.389 547 F C 0.016 175.851 175.800 0.059 0.000 1.055 547 F CA 0.734 58.729 58.000 -0.007 0.000 1.232 547 F CB 0.478 39.488 39.000 0.017 0.000 1.044 547 F HN 0.682 nan 8.300 nan 0.000 0.560 548 S N 4.759 119.947 115.700 -0.854 0.000 2.557 548 S HA 0.945 5.415 4.470 0.000 0.000 0.291 548 S C -0.498 173.567 174.600 -0.891 0.000 1.116 548 S CA -0.100 57.730 58.200 -0.618 0.000 0.992 548 S CB 1.433 64.432 63.200 -0.334 0.000 1.028 548 S HN 1.508 nan 8.310 nan 0.000 0.484 549 G N 1.516 109.954 108.800 -0.604 0.000 2.328 549 G HA2 0.386 4.346 3.960 0.000 0.000 0.299 549 G HA3 0.386 4.346 3.960 0.000 0.000 0.299 549 G C -1.932 172.887 174.900 -0.134 0.000 1.435 549 G CA -1.033 43.834 45.100 -0.387 0.000 0.865 549 G HN 0.856 nan 8.290 nan 0.000 0.601 550 H N 0.374 119.487 119.070 0.072 0.000 2.878 550 H HA 0.332 4.888 4.556 0.000 0.000 0.290 550 H C 0.680 176.105 175.328 0.162 0.000 1.065 550 H CA -0.150 55.958 56.048 0.099 0.000 1.477 550 H CB 0.801 30.605 29.762 0.068 0.000 1.484 550 H HN 0.238 nan 8.280 nan 0.000 0.504 551 I N 5.213 125.926 120.570 0.239 0.000 2.416 551 I HA -0.073 4.097 4.170 0.000 0.000 0.288 551 I C 0.982 177.120 176.117 0.035 0.000 1.051 551 I CA 0.368 61.751 61.300 0.139 0.000 1.375 551 I CB 0.921 38.954 38.000 0.054 0.000 1.407 551 I HN 0.772 nan 8.210 nan 0.000 0.516 552 L N 5.258 126.471 121.223 -0.018 0.000 2.425 552 L HA 0.346 4.686 4.340 0.000 0.000 0.215 552 L C 1.111 177.906 176.870 -0.125 0.000 1.065 552 L CA 0.312 55.135 54.840 -0.030 0.000 0.842 552 L CB 0.310 42.382 42.059 0.021 0.000 1.033 552 L HN 0.834 nan 8.230 nan 0.000 0.474 553 G N -1.211 107.400 108.800 -0.315 0.000 2.392 553 G HA2 0.335 4.295 3.960 0.000 0.000 0.260 553 G HA3 0.335 4.295 3.960 0.000 0.000 0.260 553 G C -1.807 172.653 174.900 -0.733 0.000 1.226 553 G CA -0.553 44.269 45.100 -0.464 0.000 0.913 553 G HN -0.159 nan 8.290 nan 0.000 0.483 554 F N -0.793 119.244 119.950 0.145 0.000 2.715 554 F HA 0.832 5.359 4.527 0.000 0.000 0.318 554 F C 0.543 176.391 175.800 0.080 0.000 1.141 554 F CA -0.156 57.921 58.000 0.129 0.000 0.950 554 F CB 2.120 41.228 39.000 0.181 0.000 1.374 554 F HN 0.967 nan 8.300 nan 0.000 0.477 555 G N 0.104 109.064 108.800 0.267 0.000 2.720 555 G HA2 0.553 4.513 3.960 0.000 0.000 0.295 555 G HA3 0.553 4.513 3.960 0.000 0.000 0.295 555 G C -2.389 172.618 174.900 0.178 0.000 1.437 555 G CA -0.548 44.653 45.100 0.168 0.000 0.886 555 G HN 0.578 nan 8.290 nan 0.000 0.509 556 E N 0.588 120.889 120.200 0.169 0.000 2.275 556 E HA 0.377 4.727 4.350 0.000 0.000 0.270 556 E C -1.097 175.651 176.600 0.246 0.000 0.882 556 E CA -0.618 55.905 56.400 0.205 0.000 0.758 556 E CB 2.279 32.055 29.700 0.126 0.000 1.195 556 E HN 0.627 nan 8.360 nan 0.000 0.419 557 D N 1.947 122.499 120.400 0.253 0.000 2.466 557 D HA 0.022 4.663 4.640 0.000 0.000 0.262 557 D C 0.854 177.040 176.300 -0.190 0.000 1.177 557 D CA -0.323 53.745 54.000 0.113 0.000 1.035 557 D CB 0.726 41.624 40.800 0.164 0.000 1.105 557 D HN 0.531 nan 8.370 nan 0.000 0.551 558 E N -1.059 118.908 120.200 -0.390 0.000 2.204 558 E HA -0.051 4.299 4.350 0.000 0.000 0.194 558 E C 1.474 177.863 176.600 -0.353 0.000 0.989 558 E CA 0.744 56.706 56.400 -0.731 0.000 0.824 558 E CB -0.109 29.378 29.700 -0.356 0.000 0.756 558 E HN 0.490 nan 8.360 nan 0.000 0.477 559 L N -1.052 120.067 121.223 -0.173 0.000 2.591 559 L HA 0.252 4.592 4.340 0.000 0.000 0.228 559 L C 1.444 178.257 176.870 -0.094 0.000 1.133 559 L CA 0.443 55.223 54.840 -0.099 0.000 0.880 559 L CB 0.115 42.146 42.059 -0.047 0.000 1.033 559 L HN 0.422 nan 8.230 nan 0.000 0.450 560 G N -0.448 108.287 108.800 -0.109 0.000 2.176 560 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 560 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 560 G C 0.215 175.040 174.900 -0.124 0.000 0.979 560 G CA -0.206 44.821 45.100 -0.122 0.000 0.641 560 G HN 0.306 nan 8.290 nan 0.000 0.530 561 E N 0.074 120.259 120.200 -0.025 0.000 2.392 561 E HA 0.550 4.900 4.350 0.000 0.000 0.256 561 E C 0.859 177.437 176.600 -0.036 0.000 1.145 561 E CA 0.236 56.643 56.400 0.010 0.000 0.929 561 E CB 1.682 31.360 29.700 -0.035 0.000 0.998 561 E HN 1.086 nan 8.360 nan 0.000 0.442 562 V N -1.078 118.710 119.914 -0.210 0.000 3.001 562 V HA 0.693 4.814 4.120 0.000 0.000 0.314 562 V C -1.091 174.676 176.094 -0.545 0.000 1.099 562 V CA -0.890 61.223 62.300 -0.311 0.000 0.989 562 V CB 1.333 32.850 31.823 -0.509 0.000 1.040 562 V HN 0.575 nan 8.190 nan 0.000 0.434 563 Y N 1.749 121.915 120.300 -0.225 0.000 2.524 563 Y HA 0.737 5.287 4.550 0.000 0.000 0.347 563 Y C -0.386 175.534 175.900 0.032 0.000 1.005 563 Y CA -1.078 56.984 58.100 -0.062 0.000 1.025 563 Y CB 2.248 40.699 38.460 -0.015 0.000 1.275 563 Y HN 0.488 nan 8.280 nan 0.000 0.460 564 I N 3.643 124.354 120.570 0.235 0.000 2.412 564 I HA 0.335 4.505 4.170 0.000 0.000 0.296 564 I C -0.588 175.640 176.117 0.186 0.000 0.987 564 I CA -0.824 60.605 61.300 0.216 0.000 1.180 564 I CB 1.583 39.648 38.000 0.109 0.000 1.340 564 I HN 0.505 nan 8.210 nan 0.000 0.455 565 L N 6.057 127.324 121.223 0.073 0.000 2.275 565 L HA 0.424 4.764 4.340 0.000 0.000 0.288 565 L C 0.253 177.199 176.870 0.127 0.000 1.046 565 L CA -0.088 54.804 54.840 0.088 0.000 0.805 565 L CB 1.383 43.454 42.059 0.021 0.000 1.193 565 L HN 0.739 nan 8.230 nan 0.000 0.426 566 S N 1.509 117.366 115.700 0.262 0.000 2.661 566 S HA 0.826 5.296 4.470 0.000 0.000 0.285 566 S C -0.752 174.029 174.600 0.301 0.000 1.138 566 S CA -0.774 57.633 58.200 0.346 0.000 0.855 566 S CB 2.194 65.778 63.200 0.638 0.000 1.136 566 S HN 0.479 nan 8.310 nan 0.000 0.484 567 S N -0.222 115.649 115.700 0.287 0.000 2.556 567 S HA 0.530 5.000 4.470 0.000 0.000 0.271 567 S C 0.820 175.573 174.600 0.255 0.000 1.135 567 S CA 0.052 58.388 58.200 0.227 0.000 0.858 567 S CB 1.443 64.735 63.200 0.154 0.000 1.114 567 S HN 1.509 nan 8.310 nan 0.000 0.468 568 S N 2.573 118.392 115.700 0.199 0.000 2.423 568 S HA 0.117 4.587 4.470 0.000 0.000 0.231 568 S C 0.721 175.504 174.600 0.305 0.000 1.014 568 S CA 0.492 58.808 58.200 0.195 0.000 0.965 568 S CB -0.308 62.960 63.200 0.114 0.000 0.785 568 S HN 0.627 nan 8.310 nan 0.000 0.495 569 K N 1.691 122.201 120.400 0.183 0.000 2.416 569 K HA 0.477 4.797 4.320 0.000 0.000 0.244 569 K C 0.282 176.717 176.600 -0.276 0.000 1.044 569 K CA -0.252 56.044 56.287 0.015 0.000 0.972 569 K CB 0.912 33.424 32.500 0.020 0.000 1.286 569 K HN 0.418 nan 8.250 nan 0.000 0.500 570 S N -0.328 115.138 115.700 -0.390 0.000 2.646 570 S HA 0.177 4.647 4.470 0.000 0.000 0.276 570 S C 1.503 176.015 174.600 -0.147 0.000 1.222 570 S CA -0.696 57.279 58.200 -0.375 0.000 1.014 570 S CB 0.906 63.912 63.200 -0.323 0.000 0.991 570 S HN 0.464 nan 8.310 nan 0.000 0.533 571 M N 1.579 121.125 119.600 -0.091 0.000 2.345 571 M HA -0.202 4.278 4.480 0.000 0.000 0.253 571 M C 2.173 178.439 176.300 -0.056 0.000 1.068 571 M CA 2.500 57.773 55.300 -0.044 0.000 1.069 571 M CB -2.326 30.265 32.600 -0.015 0.000 1.292 571 M HN 0.946 nan 8.290 nan 0.000 0.430 572 T N -0.050 114.473 114.554 -0.051 0.000 2.746 572 T HA -0.181 4.169 4.350 0.000 0.000 0.267 572 T C 1.522 176.168 174.700 -0.090 0.000 1.039 572 T CA 1.479 63.548 62.100 -0.051 0.000 1.142 572 T CB -0.185 68.669 68.868 -0.024 0.000 0.866 572 T HN 0.427 nan 8.240 nan 0.000 0.444 573 Q N 0.702 120.459 119.800 -0.071 0.000 2.320 573 Q HA 0.187 4.527 4.340 0.000 0.000 0.201 573 Q C 0.330 176.295 176.000 -0.059 0.000 0.910 573 Q CA 0.245 56.022 55.803 -0.042 0.000 0.946 573 Q CB 0.161 28.911 28.738 0.020 0.000 1.062 573 Q HN 0.211 nan 8.270 nan 0.000 0.503 574 T N 1.285 115.768 114.554 -0.118 0.000 2.776 574 T HA 0.105 4.455 4.350 0.000 0.000 0.292 574 T C 0.330 174.938 174.700 -0.153 0.000 0.921 574 T CA -0.169 61.893 62.100 -0.063 0.000 1.038 574 T CB 0.154 69.009 68.868 -0.022 0.000 0.910 574 T HN 0.335 nan 8.240 nan 0.000 0.536 575 H N 2.115 121.195 119.070 0.016 0.000 2.648 575 H HA 0.147 4.703 4.556 0.000 0.000 0.265 575 H C 0.886 176.217 175.328 0.005 0.000 0.961 575 H CA 0.030 56.082 56.048 0.008 0.000 1.185 575 H CB 0.639 30.403 29.762 0.002 0.000 1.449 575 H HN 0.356 nan 8.280 nan 0.000 0.523 576 N N 1.096 119.874 118.700 0.130 0.000 2.696 576 N HA 0.131 4.871 4.740 0.000 0.000 0.308 576 N C -0.269 175.281 175.510 0.068 0.000 1.915 576 N CA -0.184 52.914 53.050 0.080 0.000 0.906 576 N CB 0.328 38.859 38.487 0.075 0.000 1.284 576 N HN 0.185 nan 8.380 nan 0.000 0.488 577 G N 0.799 109.632 108.800 0.054 0.000 2.467 577 G HA2 0.345 4.305 3.960 0.000 0.000 0.257 577 G HA3 0.345 4.305 3.960 0.000 0.000 0.257 577 G C -0.480 174.437 174.900 0.028 0.000 1.227 577 G CA -0.270 44.866 45.100 0.060 0.000 0.835 577 G HN 0.328 nan 8.290 nan 0.000 0.556 578 K N 0.568 120.992 120.400 0.039 0.000 2.292 578 K HA 0.398 4.718 4.320 0.000 0.000 0.257 578 K C -0.859 175.669 176.600 -0.120 0.000 0.940 578 K CA -0.732 55.496 56.287 -0.098 0.000 0.811 578 K CB 2.508 34.900 32.500 -0.179 0.000 1.120 578 K HN 0.328 nan 8.250 nan 0.000 0.428 579 L N 3.762 124.879 121.223 -0.177 0.000 2.265 579 L HA 0.347 4.687 4.340 0.000 0.000 0.288 579 L C -1.569 175.208 176.870 -0.154 0.000 1.058 579 L CA -0.025 54.770 54.840 -0.074 0.000 0.809 579 L CB 0.123 42.153 42.059 -0.048 0.000 1.179 579 L HN 0.481 nan 8.230 nan 0.000 0.429 580 Y N 4.453 124.834 120.300 0.136 0.000 2.334 580 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 580 Y C 0.171 176.107 175.900 0.060 0.000 0.960 580 Y CA -0.653 57.499 58.100 0.087 0.000 1.164 580 Y CB 1.232 39.696 38.460 0.008 0.000 1.155 580 Y HN 0.497 nan 8.280 nan 0.000 0.478 581 K N 4.258 124.736 120.400 0.130 0.000 2.416 581 K HA 0.252 4.572 4.320 0.000 0.000 0.283 581 K C -0.529 175.968 176.600 -0.172 0.000 1.037 581 K CA -0.028 56.094 56.287 -0.275 0.000 0.995 581 K CB 0.302 32.654 32.500 -0.247 0.000 0.938 581 K HN 0.671 nan 8.250 nan 0.000 0.475 582 I N 4.435 124.845 120.570 -0.267 0.000 2.529 582 I HA 0.097 4.267 4.170 0.000 0.000 0.284 582 I C -0.429 175.606 176.117 -0.137 0.000 1.082 582 I CA -0.444 60.746 61.300 -0.183 0.000 1.406 582 I CB 1.276 39.137 38.000 -0.231 0.000 1.405 582 I HN 0.285 nan 8.210 nan 0.000 0.548 583 V N 4.672 124.567 119.914 -0.031 0.000 2.733 583 V HA 0.206 4.327 4.120 0.000 0.000 0.306 583 V C -0.697 175.460 176.094 0.106 0.000 1.084 583 V CA -0.771 61.538 62.300 0.015 0.000 0.905 583 V CB 2.166 33.988 31.823 -0.002 0.000 1.010 583 V HN 0.644 nan 8.190 nan 0.000 0.424 584 D N 6.532 126.996 120.400 0.106 0.000 2.316 584 D HA 0.319 4.960 4.640 0.000 0.000 0.245 584 D C -1.494 174.755 176.300 -0.086 0.000 1.171 584 D CA -1.969 52.032 54.000 0.001 0.000 0.856 584 D CB 2.244 43.070 40.800 0.044 0.000 1.090 584 D HN 0.280 nan 8.370 nan 0.000 0.476 585 P HA -0.003 nan 4.420 nan 0.000 0.241 585 P C 0.595 177.835 177.300 -0.100 0.000 1.191 585 P CA 0.424 63.462 63.100 -0.102 0.000 0.771 585 P CB 0.408 32.045 31.700 -0.105 0.000 0.929 586 K N -0.845 119.477 120.400 -0.130 0.000 2.432 586 K HA 0.061 4.381 4.320 0.000 0.000 0.196 586 K C 1.168 177.733 176.600 -0.058 0.000 1.038 586 K CA 0.405 56.635 56.287 -0.095 0.000 0.986 586 K CB 0.152 32.585 32.500 -0.113 0.000 0.782 586 K HN 0.103 nan 8.250 nan 0.000 0.485 587 R N 0.639 121.112 120.500 -0.046 0.000 2.873 587 R HA 0.336 4.676 4.340 0.000 0.000 0.264 587 R C -2.676 173.614 176.300 -0.017 0.000 1.026 587 R CA -2.359 53.727 56.100 -0.023 0.000 1.002 587 R CB 0.639 30.937 30.300 -0.004 0.000 1.174 587 R HN -0.186 nan 8.270 nan 0.000 0.488 588 P HA -0.058 nan 4.420 nan 0.000 0.266 588 P C 0.731 178.028 177.300 -0.004 0.000 1.186 588 P CA 0.240 63.335 63.100 -0.009 0.000 0.767 588 P CB 0.546 32.241 31.700 -0.007 0.000 0.820 589 L N 1.882 123.103 121.223 -0.005 0.000 2.093 589 L HA -0.002 4.339 4.340 0.000 0.000 0.208 589 L C 1.059 177.931 176.870 0.003 0.000 1.085 589 L CA 1.558 56.397 54.840 -0.001 0.000 0.755 589 L CB 0.030 42.087 42.059 -0.002 0.000 0.904 589 L HN 0.327 nan 8.230 nan 0.000 0.435 590 M N 0.398 119.999 119.600 0.001 0.000 1.986 590 M HA 0.385 4.865 4.480 0.000 0.000 0.247 590 M C -2.441 173.859 176.300 -0.001 0.000 0.851 590 M CA -2.176 53.125 55.300 0.001 0.000 0.785 590 M CB 0.869 33.469 32.600 -0.000 0.000 1.554 590 M HN -0.223 nan 8.290 nan 0.000 0.361 591 P HA 0.097 nan 4.420 nan 0.000 0.269 591 P C 0.430 177.726 177.300 -0.007 0.000 1.209 591 P CA 0.036 63.134 63.100 -0.004 0.000 0.776 591 P CB 0.791 32.490 31.700 -0.001 0.000 0.876 592 E N 2.155 122.349 120.200 -0.010 0.000 2.058 592 E HA -0.258 4.092 4.350 0.000 0.000 0.194 592 E C 1.508 178.099 176.600 -0.014 0.000 0.997 592 E CA 1.230 57.623 56.400 -0.012 0.000 0.801 592 E CB -0.002 29.691 29.700 -0.012 0.000 0.746 592 E HN 0.530 nan 8.360 nan 0.000 0.450 593 E N -0.054 120.136 120.200 -0.017 0.000 2.478 593 E HA -0.121 4.229 4.350 0.000 0.000 0.198 593 E C 1.177 177.762 176.600 -0.024 0.000 1.046 593 E CA 0.585 56.971 56.400 -0.023 0.000 0.870 593 E CB -0.283 29.399 29.700 -0.029 0.000 0.818 593 E HN 0.316 nan 8.360 nan 0.000 0.527 594 c N 1.307 119.896 118.600 -0.018 0.000 2.791 594 c HA 0.318 4.888 4.570 0.000 0.000 0.270 594 c C 0.991 175.071 174.090 -0.016 0.000 1.257 594 c CA -0.617 55.701 56.329 -0.018 0.000 1.699 594 c CB -1.246 41.260 42.510 -0.007 0.000 1.904 594 c HN 0.212 nan 8.230 nan 0.000 0.603 595 R N 1.717 122.208 120.500 -0.015 0.000 2.537 595 R HA 0.434 4.774 4.340 0.000 0.000 0.280 595 R C -0.124 176.167 176.300 -0.015 0.000 1.058 595 R CA 0.416 56.508 56.100 -0.013 0.000 1.057 595 R CB 0.294 30.587 30.300 -0.012 0.000 0.973 595 R HN 0.396 nan 8.270 nan 0.000 0.438 596 A N 2.337 125.149 122.820 -0.014 0.000 2.402 596 A HA 0.292 4.613 4.320 0.000 0.000 0.291 596 A C -0.536 177.042 177.584 -0.011 0.000 1.051 596 A CA -0.775 51.253 52.037 -0.015 0.000 0.716 596 A CB 1.502 20.490 19.000 -0.020 0.000 1.223 596 A HN 0.601 nan 8.150 nan 0.000 0.425 597 T N 2.047 116.596 114.554 -0.008 0.000 2.888 597 T HA 0.282 4.632 4.350 0.000 0.000 0.301 597 T C 0.659 175.358 174.700 -0.002 0.000 1.001 597 T CA 0.107 62.204 62.100 -0.005 0.000 1.147 597 T CB 0.443 69.309 68.868 -0.003 0.000 0.931 597 T HN 0.512 nan 8.240 nan 0.000 0.541 598 V N 5.053 124.966 119.914 -0.001 0.000 2.599 598 V HA 0.005 4.125 4.120 0.000 0.000 0.300 598 V C 0.664 176.766 176.094 0.012 0.000 1.034 598 V CA 0.361 62.664 62.300 0.005 0.000 1.115 598 V CB 0.229 32.055 31.823 0.005 0.000 0.934 598 V HN 0.813 nan 8.190 nan 0.000 0.485 599 Q N 6.685 126.495 119.800 0.017 0.000 2.431 599 Q HA 0.337 4.677 4.340 0.000 0.000 0.249 599 Q C -2.505 173.516 176.000 0.034 0.000 1.025 599 Q CA -1.878 53.939 55.803 0.022 0.000 0.835 599 Q CB 1.133 29.883 28.738 0.020 0.000 1.207 599 Q HN 0.518 nan 8.270 nan 0.000 0.490 600 P HA -0.067 nan 4.420 nan 0.000 0.267 600 P C -0.637 176.697 177.300 0.055 0.000 1.200 600 P CA 0.073 63.212 63.100 0.065 0.000 0.772 600 P CB 0.565 32.309 31.700 0.072 0.000 0.855 601 A N 3.154 126.014 122.820 0.067 0.000 2.511 601 A HA 0.168 4.488 4.320 0.000 0.000 0.242 601 A C 0.151 177.716 177.584 -0.032 0.000 1.069 601 A CA 0.169 52.211 52.037 0.009 0.000 0.763 601 A CB -0.255 18.723 19.000 -0.037 0.000 1.001 601 A HN 0.443 nan 8.150 nan 0.000 0.498 602 Q N 0.711 120.485 119.800 -0.044 0.000 2.348 602 Q HA 0.341 4.681 4.340 0.000 0.000 0.271 602 Q C -0.105 175.849 176.000 -0.077 0.000 1.067 602 Q CA -0.576 55.198 55.803 -0.048 0.000 0.839 602 Q CB 1.614 30.334 28.738 -0.031 0.000 1.354 602 Q HN 0.751 nan 8.270 nan 0.000 0.447 603 T N 1.440 115.954 114.554 -0.066 0.000 2.934 603 T HA 0.101 4.451 4.350 0.000 0.000 0.306 603 T C 0.549 175.204 174.700 -0.074 0.000 1.042 603 T CA 0.009 62.068 62.100 -0.068 0.000 1.145 603 T CB -0.004 68.835 68.868 -0.048 0.000 0.982 603 T HN 0.256 nan 8.240 nan 0.000 0.544 604 L N 4.113 125.283 121.223 -0.089 0.000 2.543 604 L HA 0.047 4.387 4.340 0.000 0.000 0.285 604 L C 1.737 178.568 176.870 -0.066 0.000 1.236 604 L CA 0.095 54.880 54.840 -0.091 0.000 0.871 604 L CB 0.300 42.300 42.059 -0.097 0.000 1.121 604 L HN 0.775 nan 8.230 nan 0.000 0.501 605 T N -0.564 113.954 114.554 -0.059 0.000 3.038 605 T HA -0.011 4.339 4.350 0.000 0.000 0.244 605 T C 0.812 175.486 174.700 -0.043 0.000 1.016 605 T CA 0.383 62.454 62.100 -0.047 0.000 1.098 605 T CB 0.178 69.023 68.868 -0.038 0.000 0.954 605 T HN 0.813 nan 8.240 nan 0.000 0.469 606 S N 2.429 118.105 115.700 -0.038 0.000 2.810 606 S HA -0.115 4.355 4.470 0.000 0.000 0.329 606 S C 1.020 175.612 174.600 -0.014 0.000 1.231 606 S CA 0.163 58.351 58.200 -0.020 0.000 1.042 606 S CB 0.431 63.619 63.200 -0.019 0.000 0.756 606 S HN 0.548 nan 8.310 nan 0.000 0.504 607 E N 1.973 122.174 120.200 0.001 0.000 2.187 607 E HA -0.225 4.125 4.350 0.000 0.000 0.199 607 E C 2.002 178.604 176.600 0.003 0.000 1.004 607 E CA 1.755 58.143 56.400 -0.020 0.000 0.813 607 E CB -0.350 29.368 29.700 0.029 0.000 0.736 607 E HN 0.847 nan 8.360 nan 0.000 0.468 608 c N -0.475 118.201 118.600 0.126 0.000 2.413 608 c HA -0.126 4.444 4.570 0.000 0.000 0.276 608 c C 3.003 177.141 174.090 0.080 0.000 1.236 608 c CA 1.527 57.979 56.329 0.205 0.000 1.735 608 c CB -1.133 41.460 42.510 0.138 0.000 2.031 608 c HN 0.563 nan 8.230 nan 0.000 0.474 609 S N -0.559 115.152 115.700 0.018 0.000 2.382 609 S HA -0.120 4.350 4.470 0.000 0.000 0.228 609 S C 2.061 176.636 174.600 -0.042 0.000 1.027 609 S CA 1.290 59.483 58.200 -0.012 0.000 0.991 609 S CB -0.322 62.860 63.200 -0.030 0.000 0.823 609 S HN 0.686 nan 8.310 nan 0.000 0.469 610 R N -0.085 120.370 120.500 -0.076 0.000 2.090 610 R HA 0.109 4.450 4.340 0.000 0.000 0.228 610 R C 1.997 178.205 176.300 -0.154 0.000 1.110 610 R CA 1.261 57.295 56.100 -0.111 0.000 0.973 610 R CB -0.196 30.027 30.300 -0.129 0.000 0.869 610 R HN 0.413 nan 8.270 nan 0.000 0.440 611 L N -1.103 119.985 121.223 -0.226 0.000 2.467 611 L HA 0.164 4.504 4.340 0.000 0.000 0.213 611 L C 1.086 177.887 176.870 -0.115 0.000 1.053 611 L CA -0.272 54.362 54.840 -0.344 0.000 0.847 611 L CB 0.285 41.748 42.059 -0.993 0.000 1.075 611 L HN 0.082 nan 8.230 nan 0.000 0.479 612 c N 2.075 120.720 118.600 0.074 0.000 2.423 612 c HA 0.179 4.749 4.570 0.000 0.000 0.378 612 c C 1.804 175.894 174.090 0.000 0.000 1.068 612 c CA -0.143 56.282 56.329 0.161 0.000 1.371 612 c CB -1.327 41.308 42.510 0.209 0.000 1.856 612 c HN 0.376 nan 8.230 nan 0.000 0.523 613 R N 1.908 122.360 120.500 -0.079 0.000 2.221 613 R HA 0.164 4.504 4.340 0.000 0.000 0.195 613 R C 0.631 176.796 176.300 -0.225 0.000 0.956 613 R CA 0.292 56.310 56.100 -0.137 0.000 1.064 613 R CB 0.068 30.275 30.300 -0.155 0.000 1.049 613 R HN 0.562 nan 8.270 nan 0.000 0.534 614 N N 1.141 119.614 118.700 -0.378 0.000 3.052 614 N HA 0.202 4.942 4.740 0.000 0.000 0.302 614 N C -0.315 175.022 175.510 -0.289 0.000 1.332 614 N CA 0.310 53.023 53.050 -0.562 0.000 1.129 614 N CB 1.298 38.914 38.487 -1.451 0.000 1.436 614 N HN 0.317 nan 8.380 nan 0.000 0.536 615 G N 0.003 108.724 108.800 -0.131 0.000 2.336 615 G HA2 0.221 4.181 3.960 0.000 0.000 0.286 615 G HA3 0.221 4.181 3.960 0.000 0.000 0.286 615 G C -2.078 172.836 174.900 0.024 0.000 1.269 615 G CA -0.834 44.230 45.100 -0.060 0.000 0.873 615 G HN 0.175 nan 8.290 nan 0.000 0.494 616 Y N -1.665 118.630 120.300 -0.007 0.000 2.562 616 Y HA 0.794 5.345 4.550 0.000 0.000 0.343 616 Y C -0.171 175.737 175.900 0.014 0.000 1.025 616 Y CA -1.853 56.249 58.100 0.005 0.000 1.082 616 Y CB 1.213 39.682 38.460 0.015 0.000 1.264 616 Y HN 0.588 nan 8.280 nan 0.000 0.478 617 c N 2.881 121.604 118.600 0.204 0.000 2.307 617 c HA 0.563 5.134 4.570 0.000 0.000 0.340 617 c C 0.768 175.006 174.090 0.247 0.000 1.275 617 c CA -0.277 56.126 56.329 0.125 0.000 1.811 617 c CB 0.148 42.711 42.510 0.088 0.000 2.372 617 c HN 0.979 nan 8.230 nan 0.000 0.531 618 T N 1.613 116.281 114.554 0.191 0.000 2.802 618 T HA 0.133 4.483 4.350 0.000 0.000 0.305 618 T C -1.771 173.016 174.700 0.146 0.000 1.053 618 T CA -0.749 61.489 62.100 0.229 0.000 1.058 618 T CB 0.278 69.248 68.868 0.171 0.000 0.988 618 T HN 0.447 nan 8.240 nan 0.000 0.539 619 P HA 0.002 nan 4.420 nan 0.000 0.225 619 P C 1.276 178.569 177.300 -0.011 0.000 1.148 619 P CA 0.964 64.077 63.100 0.022 0.000 0.779 619 P CB -0.180 31.572 31.700 0.086 0.000 0.780 620 T N -5.964 108.625 114.554 0.058 0.000 3.163 620 T HA 0.409 4.759 4.350 0.000 0.000 0.252 620 T C 1.403 176.122 174.700 0.031 0.000 1.056 620 T CA 0.280 62.409 62.100 0.048 0.000 0.947 620 T CB -0.600 68.311 68.868 0.073 0.000 1.016 620 T HN 0.192 nan 8.240 nan 0.000 0.554 621 G N 1.232 110.049 108.800 0.028 0.000 2.157 621 G HA2 -0.224 3.737 3.960 0.000 0.000 0.248 621 G HA3 -0.224 3.737 3.960 0.000 0.000 0.248 621 G C 0.047 174.952 174.900 0.007 0.000 0.979 621 G CA -0.172 44.945 45.100 0.029 0.000 0.650 621 G HN 0.589 nan 8.290 nan 0.000 0.529 622 K N 0.626 121.022 120.400 -0.007 0.000 2.322 622 K HA 0.423 4.744 4.320 0.000 0.000 0.283 622 K C 0.214 176.749 176.600 -0.110 0.000 1.042 622 K CA -0.372 55.876 56.287 -0.064 0.000 0.958 622 K CB 0.810 33.287 32.500 -0.038 0.000 0.984 622 K HN 0.356 nan 8.250 nan 0.000 0.473 623 c N 6.367 124.849 118.600 -0.198 0.000 2.246 623 c HA 0.392 4.962 4.570 0.000 0.000 0.329 623 c C 0.033 173.951 174.090 -0.286 0.000 1.221 623 c CA -0.745 55.448 56.329 -0.226 0.000 1.697 623 c CB -1.249 41.103 42.510 -0.262 0.000 2.312 623 c HN 0.705 nan 8.230 nan 0.000 0.509 624 c N 6.327 124.664 118.600 -0.439 0.000 2.273 624 c HA 0.475 5.045 4.570 0.000 0.000 0.328 624 c C 0.698 174.523 174.090 -0.441 0.000 1.275 624 c CA -0.598 55.408 56.329 -0.539 0.000 1.704 624 c CB -1.184 40.717 42.510 -1.016 0.000 2.326 624 c HN 0.985 nan 8.230 nan 0.000 0.517 625 c N 3.053 121.527 118.600 -0.209 0.000 2.534 625 c HA 0.454 5.024 4.570 0.000 0.000 0.385 625 c C 1.065 175.161 174.090 0.010 0.000 1.264 625 c CA -0.177 56.108 56.329 -0.074 0.000 2.342 625 c CB 0.349 42.873 42.510 0.022 0.000 2.564 625 c HN 0.990 nan 8.230 nan 0.000 0.603 626 S N 2.566 118.320 115.700 0.090 0.000 2.624 626 S HA 0.301 4.771 4.470 0.000 0.000 0.263 626 S C -2.452 172.296 174.600 0.248 0.000 1.287 626 S CA -0.443 57.865 58.200 0.180 0.000 0.990 626 S CB -0.016 63.308 63.200 0.207 0.000 0.950 626 S HN 0.598 nan 8.310 nan 0.000 0.561 627 P HA 0.295 nan 4.420 nan 0.000 0.268 627 P C 0.888 178.241 177.300 0.088 0.000 1.204 627 P CA 0.654 63.825 63.100 0.118 0.000 0.768 627 P CB 0.283 32.027 31.700 0.074 0.000 0.842 628 G N 0.642 109.438 108.800 -0.007 0.000 2.279 628 G HA2 -0.186 3.775 3.960 0.000 0.000 0.223 628 G HA3 -0.186 3.775 3.960 0.000 0.000 0.223 628 G C -0.589 174.147 174.900 -0.273 0.000 1.015 628 G CA -0.630 44.352 45.100 -0.196 0.000 0.621 628 G HN 0.417 nan 8.290 nan 0.000 0.506 629 W N 0.936 122.235 121.300 -0.002 0.000 2.512 629 W HA 0.876 5.536 4.660 0.000 0.000 0.335 629 W C 0.379 176.890 176.519 -0.013 0.000 1.088 629 W CA -0.723 56.620 57.345 -0.003 0.000 1.236 629 W CB 1.204 30.666 29.460 0.002 0.000 1.307 629 W HN 0.028 nan 8.180 nan 0.000 0.567 630 E N 0.112 120.452 120.200 0.232 0.000 2.460 630 E HA 0.657 5.007 4.350 0.000 0.000 0.277 630 E C -0.050 176.613 176.600 0.106 0.000 1.010 630 E CA -0.408 56.065 56.400 0.121 0.000 0.838 630 E CB 2.047 31.783 29.700 0.059 0.000 1.448 630 E HN 0.600 nan 8.360 nan 0.000 0.462 631 G N 0.742 109.569 108.800 0.045 0.000 2.408 631 G HA2 -0.129 3.832 3.960 0.000 0.000 0.682 631 G HA3 -0.129 3.832 3.960 0.000 0.000 0.682 631 G C 0.089 174.965 174.900 -0.040 0.000 1.303 631 G CA -0.076 45.043 45.100 0.032 0.000 0.966 631 G HN 0.469 nan 8.290 nan 0.000 0.560 632 D N -0.695 119.667 120.400 -0.064 0.000 2.178 632 D HA -0.024 4.616 4.640 0.000 0.000 0.201 632 D C 1.187 177.121 176.300 -0.610 0.000 0.980 632 D CA 1.651 55.468 54.000 -0.303 0.000 0.842 632 D CB 0.060 40.718 40.800 -0.236 0.000 0.948 632 D HN 0.225 nan 8.370 nan 0.000 0.472 633 F N -0.553 119.379 119.950 -0.030 0.000 2.810 633 F HA 0.193 4.720 4.527 0.000 0.000 0.353 633 F C 0.323 176.078 175.800 -0.076 0.000 1.227 633 F CA -0.611 57.355 58.000 -0.058 0.000 1.210 633 F CB -0.040 38.926 39.000 -0.057 0.000 1.039 633 F HN -0.110 nan 8.300 nan 0.000 0.509 634 c N 0.165 118.800 118.600 0.058 0.000 4.268 634 c HA -0.258 4.312 4.570 0.000 0.000 0.299 634 c C 2.086 176.206 174.090 0.051 0.000 1.429 634 c CA 0.370 56.735 56.329 0.059 0.000 2.018 634 c CB -2.934 39.540 42.510 -0.060 0.000 1.277 634 c HN 0.658 nan 8.230 nan 0.000 0.767 635 R N 0.680 121.256 120.500 0.126 0.000 2.127 635 R HA 0.009 4.349 4.340 0.000 0.000 0.217 635 R C 1.241 177.714 176.300 0.289 0.000 1.074 635 R CA 1.470 57.644 56.100 0.123 0.000 0.991 635 R CB 0.007 30.372 30.300 0.108 0.000 0.895 635 R HN 0.827 nan 8.270 nan 0.000 0.450 636 T N -1.907 112.829 114.554 0.304 0.000 2.829 636 T HA 0.697 5.048 4.350 0.000 0.000 0.282 636 T C 0.371 175.240 174.700 0.282 0.000 0.990 636 T CA -0.735 61.526 62.100 0.269 0.000 1.028 636 T CB 2.092 71.041 68.868 0.136 0.000 0.951 636 T HN 0.112 nan 8.240 nan 0.000 0.460 637 A N 2.967 125.824 122.820 0.063 0.000 3.975 637 A HA 0.804 5.125 4.320 0.000 0.000 0.169 637 A C 0.490 177.932 177.584 -0.236 0.000 1.707 637 A CA -0.129 51.689 52.037 -0.364 0.000 1.474 637 A CB -0.014 18.581 19.000 -0.675 0.000 1.327 637 A HN 0.991 nan 8.150 nan 0.000 0.500 638 K N 0.000 120.248 120.400 -0.253 0.000 2.780 638 K HA 0.000 4.320 4.320 0.000 0.000 0.191 638 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 638 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 638 K HN 0.000 nan 8.250 nan 0.000 0.543