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 2wg4_1_B DATA FIRST_RESID 215 DATA SEQUENCE NcFCIQEVVS GLRQPVGALH SGDGSQRLFI LEKEGYVKIL TPEGEIFKEP DATA SEQUENCE YLDIHKLVQS GIKXXDERGL LSLAFHPNYK KNGKLYVSYT TNQXXXXXXX DATA SEQUENCE HDHILRVVEY TVSRKNPHQV DLRTARVFLE VAELHRKHLG GQLLFGPDGF DATA SEQUENCE LYIILGDGMI TLDDMEEMDG LSDFTGSVLR LDVDTDMcNV PYSIPRSNPH DATA SEQUENCE FNSTNQPPEV FAHGLHDPGR cAVDRHPTDI NINLTILcSD SNXXXRSSAR DATA SEQUENCE ILQIIKGKDY ESEPSLLEFK PFSNGPLVGG FVYRGcQSER LYGSYVFGDR DATA SEQUENCE NGNFLTLQQS PVTKQWQEKP LcLXXXXXXX XXXXXHILGF GEDELGEVYI DATA SEQUENCE LSSXXXXXXX HNGKLYKIVD PKRPLMPEEc RATVQPAQTL TSEcSRLcRN DATA SEQUENCE GYcTPTGKcc cSPGWEGDFc RTAKcEPAcR HGGVcVRPNK cLcKKGYLGP DATA SEQUENCE Qc 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 0.000 175.401 175.510 -0.181 0.000 1.280 215 N CA 0.000 52.968 53.050 -0.137 0.000 0.885 215 N CB 0.000 38.444 38.487 -0.071 0.000 1.341 216 c N 1.454 119.945 118.600 -0.182 0.000 2.351 216 c HA 0.721 5.277 4.570 -0.024 0.000 0.359 216 c C -0.488 173.441 174.090 -0.269 0.000 1.193 216 c CA -0.405 55.852 56.329 -0.121 0.000 2.270 216 c CB -0.215 42.272 42.510 -0.039 0.000 2.369 216 c HN 0.336 nan 8.230 nan 0.000 0.553 217 F N 1.701 121.625 119.950 -0.044 0.000 2.483 217 F HA 0.622 5.134 4.527 -0.024 0.000 0.329 217 F C 0.632 176.396 175.800 -0.060 0.000 1.064 217 F CA -0.231 57.727 58.000 -0.069 0.000 0.986 217 F CB 1.147 40.080 39.000 -0.112 0.000 1.218 217 F HN 0.521 nan 8.300 nan 0.000 0.484 218 C N 2.467 121.854 119.300 0.145 0.000 2.719 218 C HA 0.795 5.240 4.460 -0.024 0.000 0.327 218 C C -0.448 174.572 174.990 0.050 0.000 1.238 218 C CA -1.058 57.998 59.018 0.065 0.000 1.727 218 C CB 1.492 29.251 27.740 0.031 0.000 2.256 218 C HN 0.667 nan 8.230 nan 0.000 0.489 219 I N 0.743 121.329 120.570 0.027 0.000 2.608 219 I HA 0.725 4.880 4.170 -0.024 0.000 0.295 219 I C -0.994 175.184 176.117 0.103 0.000 1.049 219 I CA -0.522 60.802 61.300 0.040 0.000 1.063 219 I CB 1.869 39.851 38.000 -0.029 0.000 1.248 219 I HN 0.895 nan 8.210 nan 0.000 0.424 220 Q N 3.437 123.329 119.800 0.153 0.000 2.340 220 Q HA 0.483 4.808 4.340 -0.024 0.000 0.268 220 Q C -0.966 175.185 176.000 0.251 0.000 1.031 220 Q CA -0.718 55.189 55.803 0.173 0.000 0.804 220 Q CB 2.607 31.401 28.738 0.093 0.000 1.286 220 Q HN 0.736 nan 8.270 nan 0.000 0.448 221 E N 1.633 121.971 120.200 0.229 0.000 2.404 221 E HA 0.092 4.428 4.350 -0.024 0.000 0.261 221 E C -0.515 176.069 176.600 -0.028 0.000 1.074 221 E CA -0.081 56.315 56.400 -0.007 0.000 0.917 221 E CB 0.985 30.646 29.700 -0.065 0.000 0.965 221 E HN 0.644 nan 8.360 nan 0.000 0.433 222 V N 3.105 122.960 119.914 -0.099 0.000 3.058 222 V HA 0.163 4.269 4.120 -0.024 0.000 0.233 222 V C -0.268 175.783 176.094 -0.070 0.000 1.255 222 V CA -0.084 62.195 62.300 -0.034 0.000 1.267 222 V CB 1.343 33.186 31.823 0.034 0.000 1.049 222 V HN 0.451 nan 8.190 nan 0.000 0.486 223 V N -0.474 119.370 119.914 -0.116 0.000 2.932 223 V HA 0.653 4.758 4.120 -0.024 0.000 0.307 223 V C -0.565 175.456 176.094 -0.121 0.000 1.147 223 V CA -0.100 62.141 62.300 -0.099 0.000 0.951 223 V CB 2.190 33.967 31.823 -0.077 0.000 1.031 223 V HN 0.297 nan 8.190 nan 0.000 0.426 224 S N 2.088 117.738 115.700 -0.083 0.000 2.823 224 S HA 0.778 5.233 4.470 -0.024 0.000 0.316 224 S C 0.987 175.572 174.600 -0.025 0.000 1.116 224 S CA 0.550 58.711 58.200 -0.064 0.000 0.911 224 S CB 1.426 64.596 63.200 -0.050 0.000 1.276 224 S HN 2.393 nan 8.310 nan 0.000 0.565 225 G N 0.340 109.144 108.800 0.007 0.000 2.166 225 G HA2 -0.209 3.736 3.960 -0.024 0.000 0.260 225 G HA3 -0.209 3.736 3.960 -0.024 0.000 0.260 225 G C 0.075 175.018 174.900 0.073 0.000 0.986 225 G CA 0.728 45.866 45.100 0.062 0.000 0.683 225 G HN 0.600 nan 8.290 nan 0.000 0.527 226 L N -0.653 120.569 121.223 -0.001 0.000 2.473 226 L HA 0.310 4.635 4.340 -0.024 0.000 0.268 226 L C 1.413 178.213 176.870 -0.117 0.000 1.215 226 L CA -0.249 54.565 54.840 -0.044 0.000 0.823 226 L CB 0.620 42.653 42.059 -0.043 0.000 1.099 226 L HN 0.240 nan 8.230 nan 0.000 0.483 227 R N 2.864 123.255 120.500 -0.181 0.000 2.575 227 R HA 0.109 4.434 4.340 -0.024 0.000 0.281 227 R C -0.748 175.474 176.300 -0.129 0.000 1.272 227 R CA -0.377 55.549 56.100 -0.291 0.000 1.417 227 R CB 0.192 30.226 30.300 -0.444 0.000 1.121 227 R HN 0.566 nan 8.270 nan 0.000 0.583 228 Q N 0.771 120.520 119.800 -0.087 0.000 2.455 228 Q HA -0.124 4.201 4.340 -0.024 0.000 0.343 228 Q C -2.439 173.558 176.000 -0.006 0.000 1.458 228 Q CA 0.464 56.247 55.803 -0.032 0.000 0.923 228 Q CB -0.877 27.849 28.738 -0.020 0.000 1.149 228 Q HN 0.528 nan 8.270 nan 0.000 0.357 229 P HA 0.069 nan 4.420 nan 0.000 0.272 229 P C 0.876 178.183 177.300 0.012 0.000 1.223 229 P CA 0.077 63.182 63.100 0.008 0.000 0.784 229 P CB 0.747 32.447 31.700 0.001 0.000 0.923 230 V N -1.091 118.837 119.914 0.023 0.000 3.350 230 V HA 0.649 4.754 4.120 -0.024 0.000 0.246 230 V C 0.503 176.614 176.094 0.029 0.000 1.363 230 V CA 0.752 63.066 62.300 0.023 0.000 1.162 230 V CB -0.039 31.807 31.823 0.039 0.000 0.947 230 V HN 0.683 nan 8.190 nan 0.000 0.454 231 G N -0.745 108.082 108.800 0.044 0.000 2.523 231 G HA2 0.819 4.764 3.960 -0.024 0.000 0.291 231 G HA3 0.819 4.764 3.960 -0.024 0.000 0.291 231 G C -1.591 173.350 174.900 0.068 0.000 1.450 231 G CA -0.013 45.126 45.100 0.065 0.000 0.790 231 G HN 1.201 nan 8.290 nan 0.000 0.496 232 A N -0.405 122.462 122.820 0.078 0.000 2.572 232 A HA 1.018 5.323 4.320 -0.024 0.000 0.295 232 A C -0.683 176.959 177.584 0.097 0.000 1.072 232 A CA -0.155 51.922 52.037 0.068 0.000 0.691 232 A CB 1.539 20.527 19.000 -0.019 0.000 1.291 232 A HN 2.230 nan 8.150 nan 0.000 0.404 233 L N -1.031 120.276 121.223 0.140 0.000 2.801 233 L HA 0.779 5.104 4.340 -0.024 0.000 0.264 233 L C -0.459 176.538 176.870 0.210 0.000 1.086 233 L CA -1.201 53.732 54.840 0.155 0.000 0.920 233 L CB 1.546 43.672 42.059 0.112 0.000 1.529 233 L HN 0.980 nan 8.230 nan 0.000 0.399 234 H N -0.956 118.147 119.070 0.054 0.000 2.858 234 H HA 0.623 5.165 4.556 -0.024 0.000 0.318 234 H C -0.351 174.715 175.328 -0.436 0.000 1.419 234 H CA -0.315 55.680 56.048 -0.089 0.000 1.373 234 H CB 1.628 31.342 29.762 -0.080 0.000 1.915 234 H HN 0.733 nan 8.280 nan 0.000 0.704 235 S N -2.238 113.101 115.700 -0.602 0.000 2.632 235 S HA 0.252 4.707 4.470 -0.024 0.000 0.237 235 S C 1.105 175.516 174.600 -0.315 0.000 1.037 235 S CA 0.161 57.748 58.200 -1.021 0.000 1.009 235 S CB -0.078 61.994 63.200 -1.880 0.000 0.974 235 S HN 1.280 nan 8.310 nan 0.000 0.544 236 G N 3.172 111.977 108.800 0.010 0.000 2.381 236 G HA2 -0.127 3.818 3.960 -0.024 0.000 0.281 236 G HA3 -0.127 3.818 3.960 -0.024 0.000 0.281 236 G C -0.112 174.810 174.900 0.036 0.000 0.984 236 G CA 0.333 45.485 45.100 0.086 0.000 1.339 236 G HN 0.793 nan 8.290 nan 0.000 0.485 237 D N -1.024 119.395 120.400 0.031 0.000 2.523 237 D HA 0.355 4.981 4.640 -0.024 0.000 0.269 237 D C 1.598 177.922 176.300 0.040 0.000 1.374 237 D CA 0.905 54.941 54.000 0.060 0.000 0.820 237 D CB -0.406 40.472 40.800 0.129 0.000 1.211 237 D HN 1.662 nan 8.370 nan 0.000 0.502 238 G N 1.078 109.889 108.800 0.019 0.000 2.284 238 G HA2 -0.395 3.550 3.960 -0.024 0.000 0.247 238 G HA3 -0.395 3.550 3.960 -0.024 0.000 0.247 238 G C 1.333 176.239 174.900 0.011 0.000 1.012 238 G CA 0.956 46.062 45.100 0.011 0.000 0.618 238 G HN 0.876 nan 8.290 nan 0.000 0.521 239 S N 0.328 116.041 115.700 0.022 0.000 2.469 239 S HA 0.044 4.499 4.470 -0.024 0.000 0.238 239 S C 1.342 175.947 174.600 0.009 0.000 0.998 239 S CA 1.620 59.838 58.200 0.031 0.000 0.957 239 S CB -0.310 62.919 63.200 0.048 0.000 0.764 239 S HN 1.158 nan 8.310 nan 0.000 0.514 240 Q N -0.107 119.684 119.800 -0.015 0.000 2.461 240 Q HA -0.198 4.128 4.340 -0.024 0.000 0.273 240 Q C -0.519 175.448 176.000 -0.055 0.000 1.163 240 Q CA 0.599 56.380 55.803 -0.037 0.000 0.929 240 Q CB -1.357 27.364 28.738 -0.029 0.000 1.334 240 Q HN 0.684 nan 8.270 nan 0.000 0.499 241 R N 0.585 121.035 120.500 -0.083 0.000 2.390 241 R HA 0.390 4.715 4.340 -0.024 0.000 0.291 241 R C -0.230 175.910 176.300 -0.266 0.000 1.070 241 R CA -0.578 55.389 56.100 -0.222 0.000 1.014 241 R CB 0.628 30.688 30.300 -0.401 0.000 1.007 241 R HN 0.019 nan 8.270 nan 0.000 0.466 242 L N 4.769 125.813 121.223 -0.299 0.000 2.277 242 L HA 0.363 4.688 4.340 -0.024 0.000 0.284 242 L C -1.290 175.418 176.870 -0.269 0.000 1.028 242 L CA -0.262 54.450 54.840 -0.212 0.000 0.835 242 L CB 0.443 42.350 42.059 -0.253 0.000 1.215 242 L HN 0.394 nan 8.230 nan 0.000 0.425 243 F N 5.973 125.868 119.950 -0.090 0.000 2.445 243 F HA 0.394 4.906 4.527 -0.024 0.000 0.359 243 F C 0.451 176.245 175.800 -0.010 0.000 1.101 243 F CA -0.121 57.853 58.000 -0.042 0.000 1.177 243 F CB 0.474 39.490 39.000 0.027 0.000 1.110 243 F HN 0.262 nan 8.300 nan 0.000 0.522 244 I N 5.309 125.953 120.570 0.123 0.000 2.354 244 I HA 0.204 4.359 4.170 -0.024 0.000 0.286 244 I C -0.822 175.360 176.117 0.107 0.000 1.007 244 I CA -0.838 60.508 61.300 0.075 0.000 1.167 244 I CB 1.063 39.069 38.000 0.011 0.000 1.320 244 I HN 0.270 nan 8.210 nan 0.000 0.458 245 L N 7.141 128.424 121.223 0.100 0.000 2.367 245 L HA 0.253 4.579 4.340 -0.024 0.000 0.275 245 L C 0.311 177.229 176.870 0.081 0.000 1.129 245 L CA 0.427 55.324 54.840 0.095 0.000 0.839 245 L CB 0.157 42.264 42.059 0.079 0.000 1.133 245 L HN 0.526 nan 8.230 nan 0.000 0.453 246 E N 1.768 122.029 120.200 0.103 0.000 2.183 246 E HA 0.165 4.501 4.350 -0.024 0.000 0.271 246 E C 0.245 176.903 176.600 0.097 0.000 0.919 246 E CA -0.740 55.723 56.400 0.105 0.000 0.781 246 E CB 1.968 31.764 29.700 0.160 0.000 1.140 246 E HN 0.281 nan 8.360 nan 0.000 0.402 247 K N 1.981 122.422 120.400 0.068 0.000 2.127 247 K HA -0.227 4.079 4.320 -0.024 0.000 0.208 247 K C 0.995 177.623 176.600 0.047 0.000 1.047 247 K CA 1.779 58.096 56.287 0.050 0.000 0.927 247 K CB 0.112 32.633 32.500 0.034 0.000 0.716 247 K HN 0.449 nan 8.250 nan 0.000 0.450 248 E N -1.575 118.678 120.200 0.087 0.000 2.476 248 E HA 0.118 4.453 4.350 -0.024 0.000 0.191 248 E C -0.005 176.506 176.600 -0.148 0.000 1.064 248 E CA 0.431 56.864 56.400 0.055 0.000 0.866 248 E CB 0.284 30.094 29.700 0.183 0.000 0.952 248 E HN 0.509 nan 8.360 nan 0.000 0.492 249 G N 1.121 109.810 108.800 -0.186 0.000 2.327 249 G HA2 -0.207 3.739 3.960 -0.024 0.000 0.159 249 G HA3 -0.207 3.739 3.960 -0.024 0.000 0.159 249 G C -0.746 173.818 174.900 -0.562 0.000 1.056 249 G CA -0.611 44.267 45.100 -0.370 0.000 0.751 249 G HN 0.150 nan 8.290 nan 0.000 0.488 250 Y N -1.468 118.829 120.300 -0.005 0.000 2.499 250 Y HA 0.668 5.204 4.550 -0.024 0.000 0.347 250 Y C 0.131 176.051 175.900 0.032 0.000 0.987 250 Y CA -1.378 56.725 58.100 0.006 0.000 1.044 250 Y CB 2.523 40.981 38.460 -0.004 0.000 1.245 250 Y HN 0.126 nan 8.280 nan 0.000 0.461 251 V N 3.305 123.354 119.914 0.225 0.000 2.380 251 V HA 0.366 4.471 4.120 -0.024 0.000 0.286 251 V C -0.537 175.715 176.094 0.263 0.000 1.015 251 V CA -1.254 61.190 62.300 0.240 0.000 0.834 251 V CB 1.075 33.074 31.823 0.293 0.000 1.009 251 V HN 0.678 nan 8.190 nan 0.000 0.428 252 K N 4.576 125.083 120.400 0.179 0.000 2.098 252 K HA 0.707 5.012 4.320 -0.024 0.000 0.258 252 K C -0.796 175.825 176.600 0.034 0.000 0.973 252 K CA -0.623 55.735 56.287 0.118 0.000 0.898 252 K CB 2.201 34.742 32.500 0.068 0.000 1.057 252 K HN 0.486 nan 8.250 nan 0.000 0.447 253 I N 2.563 123.122 120.570 -0.017 0.000 2.412 253 I HA 0.251 4.406 4.170 -0.024 0.000 0.296 253 I C -0.891 175.224 176.117 -0.003 0.000 0.987 253 I CA -1.082 60.094 61.300 -0.206 0.000 1.180 253 I CB 1.330 39.084 38.000 -0.410 0.000 1.340 253 I HN 0.280 nan 8.210 nan 0.000 0.455 254 L N 6.390 127.539 121.223 -0.122 0.000 2.319 254 L HA 0.413 4.739 4.340 -0.024 0.000 0.281 254 L C 0.423 177.262 176.870 -0.052 0.000 1.005 254 L CA -0.082 54.720 54.840 -0.064 0.000 0.828 254 L CB 1.545 43.530 42.059 -0.122 0.000 1.227 254 L HN 0.742 nan 8.230 nan 0.000 0.415 255 T N 2.428 116.980 114.554 -0.003 0.000 2.900 255 T HA 0.243 4.578 4.350 -0.024 0.000 0.307 255 T C -1.791 172.888 174.700 -0.034 0.000 1.065 255 T CA -1.021 61.077 62.100 -0.003 0.000 1.105 255 T CB 0.511 69.338 68.868 -0.070 0.000 0.979 255 T HN 0.551 nan 8.240 nan 0.000 0.544 256 P HA -0.067 nan 4.420 nan 0.000 0.220 256 P C 1.122 178.414 177.300 -0.014 0.000 1.144 256 P CA 1.025 64.116 63.100 -0.016 0.000 0.800 256 P CB 0.072 31.768 31.700 -0.007 0.000 0.772 257 E N -1.517 118.666 120.200 -0.029 0.000 2.028 257 E HA 0.095 4.431 4.350 -0.024 0.000 0.190 257 E C 1.479 178.059 176.600 -0.033 0.000 0.984 257 E CA 1.182 57.562 56.400 -0.033 0.000 0.800 257 E CB -0.375 29.293 29.700 -0.054 0.000 0.758 257 E HN 0.239 nan 8.360 nan 0.000 0.448 258 G N 1.301 110.071 108.800 -0.050 0.000 2.789 258 G HA2 -0.132 3.813 3.960 -0.024 0.000 0.218 258 G HA3 -0.132 3.813 3.960 -0.024 0.000 0.218 258 G C -0.442 174.417 174.900 -0.070 0.000 0.980 258 G CA -0.109 44.962 45.100 -0.047 0.000 0.848 258 G HN 0.262 nan 8.290 nan 0.000 0.591 259 E N 0.747 120.886 120.200 -0.101 0.000 2.214 259 E HA 0.736 5.071 4.350 -0.024 0.000 0.274 259 E C -0.400 176.118 176.600 -0.135 0.000 0.977 259 E CA -1.126 55.195 56.400 -0.131 0.000 0.827 259 E CB 1.866 31.456 29.700 -0.183 0.000 1.130 259 E HN -0.011 nan 8.360 nan 0.000 0.394 260 I N 3.003 123.509 120.570 -0.106 0.000 2.353 260 I HA 0.200 4.356 4.170 -0.024 0.000 0.293 260 I C 0.102 176.186 176.117 -0.056 0.000 0.992 260 I CA -0.654 60.622 61.300 -0.041 0.000 1.268 260 I CB 0.174 38.163 38.000 -0.019 0.000 1.387 260 I HN 0.643 nan 8.210 nan 0.000 0.478 261 F N 5.492 125.392 119.950 -0.082 0.000 2.586 261 F HA -0.017 4.495 4.527 -0.024 0.000 0.344 261 F C 1.811 177.583 175.800 -0.047 0.000 1.188 261 F CA 0.476 58.431 58.000 -0.074 0.000 1.359 261 F CB 0.585 39.542 39.000 -0.072 0.000 1.129 261 F HN 0.470 nan 8.300 nan 0.000 0.609 262 K N 0.824 121.304 120.400 0.132 0.000 1.991 262 K HA -0.066 4.240 4.320 -0.024 0.000 0.207 262 K C 0.194 176.854 176.600 0.100 0.000 1.045 262 K CA 1.191 57.521 56.287 0.073 0.000 0.937 262 K CB -0.020 32.502 32.500 0.038 0.000 0.720 262 K HN 0.486 nan 8.250 nan 0.000 0.438 263 E N 2.198 122.481 120.200 0.138 0.000 2.259 263 E HA 0.188 4.523 4.350 -0.024 0.000 0.281 263 E C -2.274 174.398 176.600 0.119 0.000 1.037 263 E CA -2.288 54.177 56.400 0.109 0.000 0.854 263 E CB 0.791 30.549 29.700 0.096 0.000 1.051 263 E HN 0.145 nan 8.360 nan 0.000 0.409 264 P HA -0.031 nan 4.420 nan 0.000 0.268 264 P C 0.362 177.745 177.300 0.139 0.000 1.205 264 P CA 0.123 63.304 63.100 0.134 0.000 0.771 264 P CB 0.368 32.159 31.700 0.152 0.000 0.858 265 Y N 3.724 124.061 120.300 0.063 0.000 2.145 265 Y HA -0.007 4.528 4.550 -0.024 0.000 0.286 265 Y C 0.573 176.501 175.900 0.047 0.000 1.145 265 Y CA 1.159 59.312 58.100 0.090 0.000 1.148 265 Y CB 0.082 38.688 38.460 0.242 0.000 0.981 265 Y HN 0.233 nan 8.280 nan 0.000 0.507 266 L N 0.852 122.100 121.223 0.042 0.000 2.401 266 L HA 0.429 4.754 4.340 -0.024 0.000 0.266 266 L C -2.066 174.779 176.870 -0.042 0.000 0.991 266 L CA -0.651 54.103 54.840 -0.142 0.000 0.818 266 L CB 2.072 44.029 42.059 -0.169 0.000 1.321 266 L HN 0.082 nan 8.230 nan 0.000 0.413 267 D N 4.201 124.534 120.400 -0.112 0.000 2.479 267 D HA 0.384 5.010 4.640 -0.024 0.000 0.246 267 D C -0.397 175.808 176.300 -0.159 0.000 1.336 267 D CA -0.115 53.857 54.000 -0.046 0.000 0.967 267 D CB 0.788 41.656 40.800 0.112 0.000 1.275 267 D HN 0.571 nan 8.370 nan 0.000 0.577 268 I N 1.617 122.019 120.570 -0.281 0.000 3.597 268 I HA 0.232 4.387 4.170 -0.024 0.000 0.323 268 I C 1.263 177.137 176.117 -0.406 0.000 1.535 268 I CA -0.615 60.480 61.300 -0.341 0.000 1.028 268 I CB 0.164 37.916 38.000 -0.414 0.000 1.354 268 I HN 0.290 nan 8.210 nan 0.000 0.544 269 H N 2.909 121.682 119.070 -0.494 0.000 2.489 269 H HA -0.175 4.366 4.556 -0.024 0.000 0.295 269 H C 1.580 176.774 175.328 -0.222 0.000 1.082 269 H CA 1.865 57.630 56.048 -0.472 0.000 1.295 269 H CB -0.260 29.123 29.762 -0.632 0.000 1.380 269 H HN 0.723 nan 8.280 nan 0.000 0.548 270 K N 1.320 121.270 120.400 -0.751 0.000 2.116 270 K HA 0.011 4.316 4.320 -0.024 0.000 0.203 270 K C 2.323 178.789 176.600 -0.222 0.000 1.052 270 K CA 1.011 57.018 56.287 -0.468 0.000 0.952 270 K CB -0.198 32.038 32.500 -0.440 0.000 0.729 270 K HN 0.261 nan 8.250 nan 0.000 0.446 271 L N 1.486 122.579 121.223 -0.217 0.000 2.131 271 L HA 0.063 4.388 4.340 -0.024 0.000 0.206 271 L C 1.298 178.156 176.870 -0.021 0.000 1.087 271 L CA 0.011 54.796 54.840 -0.092 0.000 0.767 271 L CB 0.064 42.059 42.059 -0.106 0.000 0.917 271 L HN 0.099 nan 8.230 nan 0.000 0.441 272 V N 0.820 120.654 119.914 -0.134 0.000 2.461 272 V HA 0.141 4.247 4.120 -0.024 0.000 0.275 272 V C -0.419 175.679 176.094 0.006 0.000 1.047 272 V CA -0.421 61.870 62.300 -0.015 0.000 0.955 272 V CB 1.222 32.968 31.823 -0.130 0.000 0.988 272 V HN 0.234 nan 8.190 nan 0.000 0.471 273 Q N 5.124 124.956 119.800 0.053 0.000 2.465 273 Q HA 0.430 4.755 4.340 -0.024 0.000 0.237 273 Q C 0.191 176.190 176.000 -0.002 0.000 1.051 273 Q CA 0.023 55.839 55.803 0.023 0.000 0.874 273 Q CB 1.366 30.123 28.738 0.031 0.000 1.207 273 Q HN 1.054 nan 8.270 nan 0.000 0.508 274 S N 0.361 116.062 115.700 0.002 0.000 2.623 274 S HA 0.941 5.396 4.470 -0.024 0.000 0.278 274 S C 0.300 174.896 174.600 -0.008 0.000 1.148 274 S CA -0.287 57.910 58.200 -0.006 0.000 1.028 274 S CB 1.358 64.564 63.200 0.011 0.000 1.145 274 S HN 0.594 nan 8.310 nan 0.000 0.523 275 G N -0.458 108.339 108.800 -0.004 0.000 2.411 275 G HA2 0.460 4.405 3.960 -0.024 0.000 0.295 275 G HA3 0.460 4.405 3.960 -0.024 0.000 0.295 275 G C -1.307 173.593 174.900 0.001 0.000 1.542 275 G CA -0.682 44.417 45.100 -0.001 0.000 0.814 275 G HN 1.250 nan 8.290 nan 0.000 0.557 276 I N -2.559 118.012 120.570 0.002 0.000 2.441 276 I HA 1.031 5.187 4.170 -0.024 0.000 0.295 276 I C -0.093 176.023 176.117 -0.003 0.000 0.994 276 I CA -0.713 60.586 61.300 -0.002 0.000 1.144 276 I CB 1.431 39.428 38.000 -0.004 0.000 1.314 276 I HN 1.099 nan 8.210 nan 0.000 0.445 281 E N 1.335 121.554 120.200 0.032 0.000 2.474 281 E HA 0.152 4.487 4.350 -0.024 0.000 0.195 281 E C 0.343 176.950 176.600 0.011 0.000 1.039 281 E CA -0.195 56.226 56.400 0.035 0.000 0.881 281 E CB 0.772 30.513 29.700 0.068 0.000 0.970 281 E HN 0.158 nan 8.360 nan 0.000 0.486 282 R N 0.857 121.332 120.500 -0.041 0.000 2.734 282 R HA 0.316 4.641 4.340 -0.024 0.000 0.266 282 R C 0.591 176.877 176.300 -0.023 0.000 1.044 282 R CA 0.825 56.867 56.100 -0.097 0.000 1.128 282 R CB 0.567 30.752 30.300 -0.192 0.000 1.010 282 R HN 0.198 nan 8.270 nan 0.000 0.461 283 G N 0.660 109.466 108.800 0.009 0.000 2.270 283 G HA2 -0.078 3.867 3.960 -0.024 0.000 0.268 283 G HA3 -0.078 3.867 3.960 -0.024 0.000 0.268 283 G C -1.773 173.185 174.900 0.096 0.000 1.312 283 G CA -0.956 44.170 45.100 0.043 0.000 1.050 283 G HN 0.462 nan 8.290 nan 0.000 0.474 284 L N 1.698 122.963 121.223 0.070 0.000 2.433 284 L HA 0.567 4.892 4.340 -0.024 0.000 0.275 284 L C 1.251 178.179 176.870 0.097 0.000 1.128 284 L CA 0.248 55.144 54.840 0.092 0.000 0.875 284 L CB -0.013 42.065 42.059 0.031 0.000 1.171 284 L HN 0.570 nan 8.230 nan 0.000 0.463 285 L N 2.856 124.154 121.223 0.124 0.000 2.185 285 L HA 0.261 4.587 4.340 -0.024 0.000 0.198 285 L C 0.961 177.881 176.870 0.084 0.000 1.079 285 L CA 0.545 55.443 54.840 0.098 0.000 0.780 285 L CB -0.267 41.852 42.059 0.100 0.000 0.955 285 L HN 0.719 nan 8.230 nan 0.000 0.462 286 S N -1.291 114.459 115.700 0.084 0.000 2.588 286 S HA 0.664 5.120 4.470 -0.024 0.000 0.269 286 S C -1.803 172.824 174.600 0.045 0.000 1.157 286 S CA -0.580 57.658 58.200 0.063 0.000 0.824 286 S CB 1.779 65.013 63.200 0.057 0.000 1.126 286 S HN 0.102 nan 8.310 nan 0.000 0.464 287 L N 2.083 123.311 121.223 0.009 0.000 2.482 287 L HA 0.894 5.220 4.340 -0.024 0.000 0.263 287 L C -1.394 175.418 176.870 -0.097 0.000 0.957 287 L CA -0.351 54.449 54.840 -0.067 0.000 0.836 287 L CB 1.799 43.771 42.059 -0.145 0.000 1.324 287 L HN 0.875 nan 8.230 nan 0.000 0.406 288 A N 3.884 126.654 122.820 -0.082 0.000 2.375 288 A HA 0.694 4.999 4.320 -0.024 0.000 0.295 288 A C -1.374 176.263 177.584 0.088 0.000 1.066 288 A CA -0.354 51.725 52.037 0.070 0.000 0.722 288 A CB 0.689 19.833 19.000 0.240 0.000 1.206 288 A HN 0.512 nan 8.150 nan 0.000 0.435 289 F N 2.381 122.356 119.950 0.042 0.000 2.429 289 F HA 0.224 4.736 4.527 -0.024 0.000 0.348 289 F C 1.397 177.177 175.800 -0.033 0.000 1.109 289 F CA 0.323 58.294 58.000 -0.048 0.000 1.232 289 F CB 0.652 39.432 39.000 -0.365 0.000 1.157 289 F HN 0.624 nan 8.300 nan 0.000 0.564 290 H N 4.775 123.927 119.070 0.138 0.000 2.897 290 H HA 0.042 4.584 4.556 -0.024 0.000 0.347 290 H C -1.718 173.455 175.328 -0.258 0.000 1.068 290 H CA -1.282 54.635 56.048 -0.217 0.000 1.426 290 H CB 1.453 31.284 29.762 0.115 0.000 1.410 290 H HN 0.308 nan 8.280 nan 0.000 0.597 291 P HA -0.130 nan 4.420 nan 0.000 0.218 291 P C 0.044 177.330 177.300 -0.024 0.000 1.146 291 P CA 1.343 64.216 63.100 -0.379 0.000 0.813 291 P CB 0.330 31.736 31.700 -0.490 0.000 0.778 292 N N -2.250 116.623 118.700 0.289 0.000 2.389 292 N HA 0.049 4.774 4.740 -0.024 0.000 0.260 292 N C 0.741 176.384 175.510 0.222 0.000 1.191 292 N CA -0.374 52.830 53.050 0.257 0.000 0.885 292 N CB -0.872 37.755 38.487 0.233 0.000 1.162 292 N HN 0.166 nan 8.380 nan 0.000 0.512 293 Y N 1.748 122.125 120.300 0.130 0.000 2.298 293 Y HA -0.220 4.316 4.550 -0.024 0.000 0.287 293 Y C 2.097 178.019 175.900 0.036 0.000 1.164 293 Y CA 1.661 59.814 58.100 0.088 0.000 1.229 293 Y CB 0.262 38.791 38.460 0.114 0.000 0.977 293 Y HN 0.014 nan 8.280 nan 0.000 0.538 294 K N 0.325 120.788 120.400 0.104 0.000 2.280 294 K HA -0.206 4.099 4.320 -0.024 0.000 0.202 294 K C 2.105 178.661 176.600 -0.075 0.000 1.047 294 K CA 1.598 57.894 56.287 0.015 0.000 0.942 294 K CB -0.043 32.493 32.500 0.059 0.000 0.739 294 K HN 0.392 nan 8.250 nan 0.000 0.457 295 K N -0.323 120.035 120.400 -0.070 0.000 2.286 295 K HA -0.023 4.282 4.320 -0.024 0.000 0.203 295 K C 1.403 177.933 176.600 -0.116 0.000 1.078 295 K CA 0.774 57.018 56.287 -0.073 0.000 0.957 295 K CB 0.156 32.639 32.500 -0.027 0.000 1.018 295 K HN 0.153 nan 8.250 nan 0.000 0.484 296 N N -0.374 118.245 118.700 -0.135 0.000 2.392 296 N HA 0.053 4.778 4.740 -0.024 0.000 0.177 296 N C 0.949 176.333 175.510 -0.209 0.000 1.066 296 N CA 0.934 53.893 53.050 -0.152 0.000 0.895 296 N CB 0.166 38.547 38.487 -0.176 0.000 0.988 296 N HN 0.298 nan 8.380 nan 0.000 0.457 297 G N 0.252 108.826 108.800 -0.378 0.000 2.225 297 G HA2 -0.293 3.653 3.960 -0.024 0.000 0.267 297 G HA3 -0.293 3.653 3.960 -0.024 0.000 0.267 297 G C -0.532 174.278 174.900 -0.150 0.000 1.024 297 G CA 0.238 44.954 45.100 -0.639 0.000 0.784 297 G HN 0.329 nan 8.290 nan 0.000 0.507 298 K N 0.067 120.468 120.400 0.002 0.000 2.234 298 K HA 0.663 4.969 4.320 -0.024 0.000 0.282 298 K C 0.753 177.422 176.600 0.114 0.000 1.039 298 K CA -0.389 55.895 56.287 -0.006 0.000 0.928 298 K CB 1.612 34.050 32.500 -0.104 0.000 1.039 298 K HN 0.694 nan 8.250 nan 0.000 0.470 299 L N -0.429 120.690 121.223 -0.175 0.000 2.303 299 L HA 0.685 5.011 4.340 -0.024 0.000 0.256 299 L C -1.298 175.207 176.870 -0.609 0.000 1.034 299 L CA -1.161 53.533 54.840 -0.242 0.000 0.832 299 L CB 1.487 43.393 42.059 -0.254 0.000 1.403 299 L HN 0.360 nan 8.230 nan 0.000 0.419 300 Y N 0.626 120.897 120.300 -0.049 0.000 2.421 300 Y HA 0.727 5.262 4.550 -0.025 0.000 0.339 300 Y C -0.536 175.323 175.900 -0.068 0.000 0.996 300 Y CA -0.881 57.177 58.100 -0.070 0.000 1.046 300 Y CB 2.372 40.791 38.460 -0.069 0.000 1.226 300 Y HN 0.541 nan 8.280 nan 0.000 0.445 301 V N 3.074 123.058 119.914 0.116 0.000 2.709 301 V HA 0.842 4.947 4.120 -0.024 0.000 0.308 301 V C -0.981 175.215 176.094 0.170 0.000 1.062 301 V CA -0.476 61.904 62.300 0.132 0.000 0.901 301 V CB 2.008 33.932 31.823 0.169 0.000 1.003 301 V HN 0.817 nan 8.190 nan 0.000 0.425 302 S N 6.436 122.223 115.700 0.146 0.000 2.472 302 S HA 0.925 5.380 4.470 -0.024 0.000 0.303 302 S C -0.948 173.775 174.600 0.204 0.000 1.099 302 S CA -0.459 57.799 58.200 0.098 0.000 1.077 302 S CB 1.525 64.750 63.200 0.041 0.000 1.031 302 S HN 1.662 nan 8.310 nan 0.000 0.487 303 Y N -1.511 118.821 120.300 0.054 0.000 2.677 303 Y HA 0.733 5.268 4.550 -0.024 0.000 0.334 303 Y C -0.716 175.231 175.900 0.077 0.000 1.196 303 Y CA -1.001 57.129 58.100 0.051 0.000 1.059 303 Y CB 0.606 39.084 38.460 0.030 0.000 1.315 303 Y HN 0.759 nan 8.280 nan 0.000 0.455 304 T N -0.377 114.309 114.554 0.220 0.000 2.837 304 T HA 0.668 5.003 4.350 -0.024 0.000 0.285 304 T C -0.409 174.437 174.700 0.243 0.000 0.984 304 T CA -0.112 62.097 62.100 0.181 0.000 1.049 304 T CB 1.662 70.554 68.868 0.040 0.000 0.947 304 T HN 1.055 nan 8.240 nan 0.000 0.472 305 T N 1.396 116.076 114.554 0.210 0.000 2.812 305 T HA 0.706 5.042 4.350 -0.024 0.000 0.294 305 T C -1.325 173.473 174.700 0.163 0.000 1.159 305 T CA -0.672 61.546 62.100 0.197 0.000 1.008 305 T CB 1.386 70.398 68.868 0.239 0.000 1.289 305 T HN 1.115 nan 8.240 nan 0.000 0.514 306 N N -0.090 118.681 118.700 0.119 0.000 3.449 306 N HA 0.495 5.221 4.740 -0.024 0.000 0.312 306 N C -1.590 173.956 175.510 0.059 0.000 1.557 306 N CA -0.960 52.148 53.050 0.097 0.000 0.864 306 N CB 1.594 40.154 38.487 0.123 0.000 1.799 306 N HN 0.610 nan 8.380 nan 0.000 0.554 316 D N 1.538 121.953 120.400 0.024 0.000 2.137 316 D HA -0.042 4.584 4.640 -0.024 0.000 0.202 316 D C 0.744 177.175 176.300 0.219 0.000 0.970 316 D CA 1.790 55.853 54.000 0.105 0.000 0.837 316 D CB 0.682 41.566 40.800 0.141 0.000 0.981 316 D HN 0.787 nan 8.370 nan 0.000 0.475 317 H N -3.486 115.615 119.070 0.052 0.000 2.916 317 H HA 0.430 4.971 4.556 -0.024 0.000 0.260 317 H C -1.486 173.871 175.328 0.050 0.000 1.502 317 H CA -1.049 55.028 56.048 0.049 0.000 1.171 317 H CB 0.490 30.280 29.762 0.047 0.000 1.885 317 H HN -0.208 nan 8.280 nan 0.000 0.641 318 I N 1.497 122.112 120.570 0.074 0.000 2.499 318 I HA 0.257 4.412 4.170 -0.024 0.000 0.288 318 I C -0.835 175.326 176.117 0.073 0.000 1.048 318 I CA -0.572 60.721 61.300 -0.012 0.000 1.062 318 I CB 1.935 39.934 38.000 -0.001 0.000 1.238 318 I HN 0.629 nan 8.210 nan 0.000 0.426 319 L N 7.076 128.302 121.223 0.005 0.000 2.268 319 L HA 0.403 4.729 4.340 -0.024 0.000 0.289 319 L C 0.153 176.974 176.870 -0.082 0.000 1.064 319 L CA -0.318 54.531 54.840 0.015 0.000 0.824 319 L CB 0.306 42.401 42.059 0.059 0.000 1.202 319 L HN 0.578 nan 8.230 nan 0.000 0.433 320 R N 3.836 124.184 120.500 -0.254 0.000 2.460 320 R HA 0.627 4.953 4.340 -0.024 0.000 0.303 320 R C -1.574 174.557 176.300 -0.281 0.000 0.968 320 R CA -0.611 55.300 56.100 -0.315 0.000 0.889 320 R CB 1.790 31.770 30.300 -0.533 0.000 1.123 320 R HN 0.437 nan 8.270 nan 0.000 0.455 321 V N 5.909 125.753 119.914 -0.116 0.000 2.376 321 V HA 0.354 4.459 4.120 -0.024 0.000 0.287 321 V C -0.338 175.725 176.094 -0.053 0.000 1.015 321 V CA -0.635 61.630 62.300 -0.059 0.000 0.834 321 V CB 1.383 33.194 31.823 -0.020 0.000 1.001 321 V HN 0.623 nan 8.190 nan 0.000 0.428 322 V N 1.579 121.441 119.914 -0.086 0.000 2.914 322 V HA 0.736 4.841 4.120 -0.024 0.000 0.314 322 V C -0.501 175.384 176.094 -0.348 0.000 1.084 322 V CA -0.802 61.369 62.300 -0.215 0.000 0.963 322 V CB 2.129 33.840 31.823 -0.186 0.000 1.025 322 V HN 0.880 nan 8.190 nan 0.000 0.432 323 E N 1.668 121.522 120.200 -0.577 0.000 2.175 323 E HA 0.496 4.832 4.350 -0.024 0.000 0.278 323 E C -1.834 174.432 176.600 -0.556 0.000 0.969 323 E CA -0.514 55.513 56.400 -0.622 0.000 0.796 323 E CB 1.441 30.758 29.700 -0.640 0.000 1.104 323 E HN 0.754 nan 8.360 nan 0.000 0.395 324 Y N 1.205 121.302 120.300 -0.338 0.000 2.650 324 Y HA 0.447 4.983 4.550 -0.023 0.000 0.331 324 Y C -0.081 175.705 175.900 -0.190 0.000 1.082 324 Y CA -0.564 57.410 58.100 -0.210 0.000 1.171 324 Y CB 2.551 40.909 38.460 -0.170 0.000 1.326 324 Y HN 0.383 nan 8.280 nan 0.000 0.513 325 T N 1.058 115.671 114.554 0.097 0.000 2.991 325 T HA 0.282 4.617 4.350 -0.024 0.000 0.303 325 T C -1.161 173.553 174.700 0.022 0.000 1.015 325 T CA -0.613 61.504 62.100 0.027 0.000 1.007 325 T CB 1.370 70.236 68.868 -0.004 0.000 1.034 325 T HN 0.543 nan 8.240 nan 0.000 0.446 326 V N 3.596 123.531 119.914 0.035 0.000 2.901 326 V HA 0.274 4.379 4.120 -0.024 0.000 0.307 326 V C 0.869 176.948 176.094 -0.026 0.000 1.084 326 V CA 0.178 62.487 62.300 0.015 0.000 1.184 326 V CB 1.249 33.154 31.823 0.137 0.000 0.941 326 V HN 1.042 nan 8.190 nan 0.000 0.493 327 S N 5.381 121.057 115.700 -0.040 0.000 2.563 327 S HA 0.048 4.503 4.470 -0.024 0.000 0.294 327 S C 1.284 175.868 174.600 -0.027 0.000 1.279 327 S CA 0.430 58.613 58.200 -0.030 0.000 1.069 327 S CB 0.109 63.293 63.200 -0.026 0.000 0.828 327 S HN 0.936 nan 8.310 nan 0.000 0.497 328 R N 2.777 123.259 120.500 -0.029 0.000 2.328 328 R HA 0.183 4.509 4.340 -0.024 0.000 0.206 328 R C 1.244 177.531 176.300 -0.023 0.000 0.990 328 R CA 0.470 56.549 56.100 -0.034 0.000 1.085 328 R CB -0.079 30.199 30.300 -0.038 0.000 0.998 328 R HN 0.486 nan 8.270 nan 0.000 0.484 329 K N 0.488 120.881 120.400 -0.012 0.000 2.344 329 K HA 0.119 4.424 4.320 -0.024 0.000 0.200 329 K C -0.308 176.302 176.600 0.016 0.000 1.132 329 K CA 0.294 56.581 56.287 0.000 0.000 0.935 329 K CB 0.633 33.135 32.500 0.002 0.000 1.089 329 K HN 0.085 nan 8.250 nan 0.000 0.496 330 N N 0.262 118.973 118.700 0.018 0.000 2.504 330 N HA 0.294 5.019 4.740 -0.024 0.000 0.280 330 N C -2.592 172.933 175.510 0.027 0.000 1.052 330 N CA -2.280 50.798 53.050 0.047 0.000 0.887 330 N CB 1.984 40.511 38.487 0.066 0.000 1.323 330 N HN -0.171 nan 8.380 nan 0.000 0.509 331 P HA 0.002 nan 4.420 nan 0.000 0.230 331 P C 0.098 177.343 177.300 -0.091 0.000 1.158 331 P CA 1.057 64.096 63.100 -0.102 0.000 0.769 331 P CB 0.122 31.669 31.700 -0.255 0.000 0.807 332 H N -1.336 117.810 119.070 0.126 0.000 2.507 332 H HA 0.342 4.884 4.556 -0.024 0.000 0.294 332 H C 0.357 175.778 175.328 0.155 0.000 1.064 332 H CA 0.152 56.262 56.048 0.104 0.000 1.138 332 H CB 0.584 30.195 29.762 -0.252 0.000 1.515 332 H HN 0.257 nan 8.280 nan 0.000 0.547 333 Q N 0.873 120.736 119.800 0.106 0.000 2.403 333 Q HA 0.269 4.595 4.340 -0.024 0.000 0.267 333 Q C -1.588 174.236 176.000 -0.294 0.000 0.991 333 Q CA -0.548 55.157 55.803 -0.164 0.000 0.906 333 Q CB 2.933 31.639 28.738 -0.053 0.000 1.422 333 Q HN 0.132 nan 8.270 nan 0.000 0.400 334 V N 2.530 122.131 119.914 -0.521 0.000 2.567 334 V HA 0.356 4.461 4.120 -0.024 0.000 0.289 334 V C -0.606 175.360 176.094 -0.213 0.000 1.049 334 V CA -0.188 61.884 62.300 -0.379 0.000 0.969 334 V CB 1.623 33.132 31.823 -0.524 0.000 0.995 334 V HN 0.894 nan 8.190 nan 0.000 0.471 335 D N 4.801 125.142 120.400 -0.099 0.000 2.342 335 D HA 0.106 4.731 4.640 -0.024 0.000 0.260 335 D C 1.085 177.399 176.300 0.022 0.000 1.278 335 D CA 0.287 54.266 54.000 -0.035 0.000 0.910 335 D CB 0.793 41.590 40.800 -0.005 0.000 1.079 335 D HN 0.661 nan 8.370 nan 0.000 0.496 336 L N 3.595 124.814 121.223 -0.006 0.000 2.265 336 L HA -0.123 4.202 4.340 -0.024 0.000 0.215 336 L C 2.241 179.213 176.870 0.170 0.000 1.117 336 L CA 0.767 55.655 54.840 0.081 0.000 0.782 336 L CB -0.072 41.983 42.059 -0.005 0.000 0.914 336 L HN 0.345 nan 8.230 nan 0.000 0.441 337 R N -0.673 119.877 120.500 0.083 0.000 2.235 337 R HA -0.075 4.250 4.340 -0.024 0.000 0.213 337 R C 1.922 178.246 176.300 0.040 0.000 1.059 337 R CA 1.434 57.566 56.100 0.055 0.000 0.997 337 R CB -0.431 29.888 30.300 0.031 0.000 0.884 337 R HN 0.405 nan 8.270 nan 0.000 0.462 338 T N -1.661 112.932 114.554 0.066 0.000 3.194 338 T HA 0.269 4.604 4.350 -0.024 0.000 0.251 338 T C 0.788 175.413 174.700 -0.125 0.000 1.132 338 T CA -0.075 62.030 62.100 0.009 0.000 1.028 338 T CB 0.037 68.930 68.868 0.041 0.000 0.976 338 T HN 0.153 nan 8.240 nan 0.000 0.535 339 A N 1.569 124.274 122.820 -0.191 0.000 2.546 339 A HA 0.496 4.801 4.320 -0.024 0.000 0.243 339 A C 0.486 177.860 177.584 -0.350 0.000 1.063 339 A CA -0.256 51.441 52.037 -0.565 0.000 0.757 339 A CB -0.102 18.678 19.000 -0.366 0.000 0.991 339 A HN 0.627 nan 8.150 nan 0.000 0.503 340 R N 2.714 122.984 120.500 -0.383 0.000 2.631 340 R HA 0.425 4.751 4.340 -0.024 0.000 0.289 340 R C -1.555 174.724 176.300 -0.036 0.000 1.303 340 R CA -0.412 55.586 56.100 -0.171 0.000 0.989 340 R CB 1.293 31.509 30.300 -0.140 0.000 1.208 340 R HN 0.557 nan 8.270 nan 0.000 0.461 341 V N 5.866 125.801 119.914 0.035 0.000 2.572 341 V HA 0.126 4.231 4.120 -0.024 0.000 0.291 341 V C 0.857 177.201 176.094 0.417 0.000 1.039 341 V CA 0.659 63.034 62.300 0.125 0.000 1.055 341 V CB 0.852 32.712 31.823 0.061 0.000 0.969 341 V HN 0.785 nan 8.190 nan 0.000 0.482 342 F N 3.106 123.093 119.950 0.061 0.000 2.419 342 F HA 0.345 4.858 4.527 -0.023 0.000 0.283 342 F C 0.345 176.244 175.800 0.165 0.000 1.044 342 F CA 0.008 58.108 58.000 0.167 0.000 1.376 342 F CB 0.589 39.667 39.000 0.131 0.000 1.131 342 F HN 0.298 nan 8.300 nan 0.000 0.585 343 L N 0.014 121.401 121.223 0.275 0.000 2.388 343 L HA 0.331 4.656 4.340 -0.024 0.000 0.264 343 L C -0.980 175.949 176.870 0.099 0.000 0.998 343 L CA -0.467 54.482 54.840 0.181 0.000 0.817 343 L CB 2.189 44.319 42.059 0.119 0.000 1.338 343 L HN -0.106 nan 8.230 nan 0.000 0.414 344 E N 1.933 122.194 120.200 0.102 0.000 2.518 344 E HA 0.357 4.693 4.350 -0.024 0.000 0.240 344 E C -1.397 175.235 176.600 0.052 0.000 0.996 344 E CA -0.373 56.051 56.400 0.041 0.000 0.768 344 E CB 2.054 31.765 29.700 0.019 0.000 1.329 344 E HN 0.204 nan 8.360 nan 0.000 0.408 345 V N 2.328 122.272 119.914 0.051 0.000 2.461 345 V HA 0.299 4.404 4.120 -0.024 0.000 0.275 345 V C 0.521 176.610 176.094 -0.008 0.000 1.047 345 V CA -0.411 61.923 62.300 0.057 0.000 0.955 345 V CB 1.139 33.016 31.823 0.089 0.000 0.988 345 V HN 0.677 nan 8.190 nan 0.000 0.471 346 A N 5.720 128.538 122.820 -0.004 0.000 2.440 346 A HA 0.524 4.829 4.320 -0.024 0.000 0.251 346 A C 0.122 177.656 177.584 -0.084 0.000 1.089 346 A CA -0.236 51.797 52.037 -0.006 0.000 0.779 346 A CB 0.172 19.230 19.000 0.097 0.000 1.022 346 A HN 0.766 nan 8.150 nan 0.000 0.492 347 E N 2.403 122.476 120.200 -0.210 0.000 2.256 347 E HA 0.350 4.685 4.350 -0.024 0.000 0.268 347 E C 0.102 176.553 176.600 -0.250 0.000 0.877 347 E CA -0.480 55.740 56.400 -0.299 0.000 0.757 347 E CB 1.732 31.002 29.700 -0.717 0.000 1.183 347 E HN 0.624 nan 8.360 nan 0.000 0.418 348 L N 1.438 122.538 121.223 -0.205 0.000 2.354 348 L HA 0.087 4.412 4.340 -0.024 0.000 0.212 348 L C 0.440 177.003 176.870 -0.512 0.000 1.091 348 L CA 0.805 55.414 54.840 -0.385 0.000 0.828 348 L CB 0.042 41.816 42.059 -0.476 0.000 0.973 348 L HN 0.432 nan 8.230 nan 0.000 0.461 349 H N -1.895 117.191 119.070 0.026 0.000 3.024 349 H HA 0.435 4.977 4.556 -0.024 0.000 0.305 349 H C -0.006 175.428 175.328 0.177 0.000 1.506 349 H CA -0.853 55.238 56.048 0.072 0.000 1.324 349 H CB 0.838 30.610 29.762 0.016 0.000 1.925 349 H HN -0.210 nan 8.280 nan 0.000 0.661 350 R N 0.061 120.734 120.500 0.287 0.000 2.629 350 R HA 0.329 4.654 4.340 -0.024 0.000 0.386 350 R C -0.506 175.903 176.300 0.182 0.000 1.071 350 R CA -0.158 56.068 56.100 0.209 0.000 1.104 350 R CB 0.522 30.885 30.300 0.106 0.000 1.370 350 R HN 0.283 nan 8.270 nan 0.000 0.574 351 K N 0.047 120.576 120.400 0.215 0.000 2.395 351 K HA 0.381 4.686 4.320 -0.024 0.000 0.247 351 K C -0.448 176.376 176.600 0.373 0.000 0.973 351 K CA -0.991 55.457 56.287 0.268 0.000 0.828 351 K CB 1.676 34.348 32.500 0.285 0.000 1.272 351 K HN 0.164 nan 8.250 nan 0.000 0.439 352 H N 0.800 119.923 119.070 0.088 0.000 2.862 352 H HA -0.174 4.368 4.556 -0.024 0.000 0.290 352 H C 0.634 176.025 175.328 0.104 0.000 1.211 352 H CA 0.171 56.276 56.048 0.094 0.000 1.140 352 H CB -1.548 28.269 29.762 0.092 0.000 1.341 352 H HN 0.485 nan 8.280 nan 0.000 0.392 353 L N -0.290 121.059 121.223 0.211 0.000 2.023 353 L HA 0.018 4.344 4.340 -0.024 0.000 0.205 353 L C 2.088 179.040 176.870 0.136 0.000 1.073 353 L CA 1.338 56.286 54.840 0.181 0.000 0.745 353 L CB -0.375 41.796 42.059 0.188 0.000 0.900 353 L HN 0.639 nan 8.230 nan 0.000 0.435 354 G N -0.436 108.432 108.800 0.113 0.000 2.527 354 G HA2 -0.115 3.830 3.960 -0.024 0.000 0.268 354 G HA3 -0.115 3.830 3.960 -0.024 0.000 0.268 354 G C 0.688 175.639 174.900 0.086 0.000 1.175 354 G CA -0.058 45.097 45.100 0.092 0.000 0.962 354 G HN 1.088 nan 8.290 nan 0.000 0.560 355 G N -1.254 107.588 108.800 0.071 0.000 2.138 355 G HA2 0.050 3.996 3.960 -0.024 0.000 0.193 355 G HA3 0.050 3.996 3.960 -0.024 0.000 0.193 355 G C 0.270 175.198 174.900 0.047 0.000 0.998 355 G CA 1.329 46.462 45.100 0.056 0.000 0.668 355 G HN 1.502 nan 8.290 nan 0.000 0.516 356 Q N 0.392 120.223 119.800 0.052 0.000 2.286 356 Q HA 0.536 4.862 4.340 -0.024 0.000 0.267 356 Q C 0.307 176.320 176.000 0.023 0.000 1.028 356 Q CA -0.126 55.708 55.803 0.050 0.000 0.901 356 Q CB 0.279 29.058 28.738 0.067 0.000 1.183 356 Q HN 0.497 nan 8.270 nan 0.000 0.392 357 L N 5.443 126.673 121.223 0.012 0.000 2.360 357 L HA 0.666 4.991 4.340 -0.024 0.000 0.271 357 L C -0.662 176.199 176.870 -0.014 0.000 1.057 357 L CA -0.974 53.846 54.840 -0.033 0.000 0.803 357 L CB 1.157 43.194 42.059 -0.037 0.000 1.207 357 L HN 0.695 nan 8.230 nan 0.000 0.445 358 L N -0.567 120.611 121.223 -0.075 0.000 2.789 358 L HA 0.566 4.891 4.340 -0.024 0.000 0.258 358 L C -1.713 175.106 176.870 -0.084 0.000 0.966 358 L CA -0.501 54.342 54.840 0.005 0.000 0.916 358 L CB 1.166 43.243 42.059 0.030 0.000 1.475 358 L HN 0.238 nan 8.230 nan 0.000 0.418 359 F N 0.166 120.143 119.950 0.045 0.000 2.483 359 F HA 0.908 5.420 4.527 -0.025 0.000 0.329 359 F C 1.123 176.971 175.800 0.080 0.000 1.064 359 F CA 0.219 58.254 58.000 0.058 0.000 0.986 359 F CB 2.291 41.263 39.000 -0.046 0.000 1.218 359 F HN 0.824 nan 8.300 nan 0.000 0.484 360 G N 0.786 109.781 108.800 0.324 0.000 2.537 360 G HA2 0.473 4.418 3.960 -0.024 0.000 0.323 360 G HA3 0.473 4.418 3.960 -0.024 0.000 0.323 360 G C -2.422 172.542 174.900 0.107 0.000 1.207 360 G CA -1.687 43.530 45.100 0.195 0.000 0.976 360 G HN 0.354 nan 8.290 nan 0.000 0.487 361 P HA -0.060 nan 4.420 nan 0.000 0.223 361 P C 0.882 178.160 177.300 -0.038 0.000 1.144 361 P CA 1.409 64.507 63.100 -0.002 0.000 0.783 361 P CB 0.166 31.855 31.700 -0.020 0.000 0.771 362 D N -2.217 118.166 120.400 -0.028 0.000 2.277 362 D HA 0.050 4.675 4.640 -0.024 0.000 0.208 362 D C 1.615 177.606 176.300 -0.514 0.000 0.962 362 D CA 1.128 55.020 54.000 -0.179 0.000 0.865 362 D CB -0.870 39.948 40.800 0.030 0.000 0.939 362 D HN 0.213 nan 8.370 nan 0.000 0.510 363 G N -0.944 107.674 108.800 -0.304 0.000 2.232 363 G HA2 -0.228 3.717 3.960 -0.024 0.000 0.226 363 G HA3 -0.228 3.717 3.960 -0.024 0.000 0.226 363 G C 0.141 174.957 174.900 -0.140 0.000 0.996 363 G CA -0.170 44.770 45.100 -0.265 0.000 0.626 363 G HN 0.328 nan 8.290 nan 0.000 0.509 364 F N 0.372 120.335 119.950 0.022 0.000 2.444 364 F HA 0.620 5.131 4.527 -0.025 0.000 0.331 364 F C 0.750 176.326 175.800 -0.374 0.000 1.167 364 F CA -0.839 57.051 58.000 -0.185 0.000 1.262 364 F CB 0.727 39.501 39.000 -0.378 0.000 1.196 364 F HN 0.108 nan 8.300 nan 0.000 0.583 365 L N 2.949 123.915 121.223 -0.428 0.000 2.265 365 L HA 0.368 4.694 4.340 -0.024 0.000 0.288 365 L C -1.283 175.207 176.870 -0.634 0.000 1.058 365 L CA -0.430 53.914 54.840 -0.826 0.000 0.809 365 L CB -0.090 41.404 42.059 -0.943 0.000 1.179 365 L HN 0.365 nan 8.230 nan 0.000 0.429 366 Y N 5.340 125.377 120.300 -0.439 0.000 2.352 366 Y HA 0.621 5.157 4.550 -0.023 0.000 0.326 366 Y C -0.000 175.746 175.900 -0.256 0.000 1.166 366 Y CA -0.403 57.517 58.100 -0.301 0.000 1.182 366 Y CB 1.429 39.758 38.460 -0.219 0.000 1.216 366 Y HN 0.393 nan 8.280 nan 0.000 0.474 367 I N 4.568 125.107 120.570 -0.052 0.000 2.540 367 I HA 0.234 4.389 4.170 -0.024 0.000 0.280 367 I C -1.345 174.769 176.117 -0.005 0.000 1.083 367 I CA -0.525 60.737 61.300 -0.063 0.000 1.080 367 I CB 0.986 38.903 38.000 -0.139 0.000 1.205 367 I HN 0.366 nan 8.210 nan 0.000 0.459 368 I N 6.926 127.515 120.570 0.031 0.000 2.396 368 I HA 0.259 4.415 4.170 -0.024 0.000 0.289 368 I C -0.185 175.964 176.117 0.053 0.000 1.056 368 I CA 0.300 61.632 61.300 0.054 0.000 1.365 368 I CB 0.476 38.516 38.000 0.066 0.000 1.407 368 I HN 0.337 nan 8.210 nan 0.000 0.509 369 L N 6.150 127.410 121.223 0.061 0.000 2.356 369 L HA 0.633 4.958 4.340 -0.024 0.000 0.277 369 L C 0.741 177.660 176.870 0.082 0.000 0.996 369 L CA -0.794 54.090 54.840 0.074 0.000 0.822 369 L CB 1.631 43.737 42.059 0.078 0.000 1.256 369 L HN 0.683 nan 8.230 nan 0.000 0.413 370 G N 0.429 109.287 108.800 0.098 0.000 2.684 370 G HA2 0.078 4.024 3.960 -0.024 0.000 0.255 370 G HA3 0.078 4.024 3.960 -0.024 0.000 0.255 370 G C 0.600 175.575 174.900 0.124 0.000 1.219 370 G CA -0.111 45.058 45.100 0.115 0.000 0.901 370 G HN 0.845 nan 8.290 nan 0.000 0.548 371 D N -1.661 118.829 120.400 0.151 0.000 2.347 371 D HA 0.053 4.679 4.640 -0.024 0.000 0.215 371 D C 1.788 178.164 176.300 0.126 0.000 0.976 371 D CA 0.921 54.992 54.000 0.118 0.000 0.884 371 D CB -0.522 40.359 40.800 0.135 0.000 0.915 371 D HN 1.080 nan 8.370 nan 0.000 0.526 372 G N 0.631 109.539 108.800 0.180 0.000 2.180 372 G HA2 -0.413 3.532 3.960 -0.024 0.000 0.263 372 G HA3 -0.413 3.532 3.960 -0.024 0.000 0.263 372 G C 0.871 175.807 174.900 0.060 0.000 0.989 372 G CA 0.511 45.699 45.100 0.147 0.000 0.692 372 G HN 0.428 nan 8.290 nan 0.000 0.526 373 M N -1.969 117.596 119.600 -0.058 0.000 2.818 373 M HA -0.167 4.298 4.480 -0.024 0.000 0.194 373 M C 0.272 176.549 176.300 -0.039 0.000 0.586 373 M CA 0.957 56.141 55.300 -0.194 0.000 0.664 373 M CB -1.629 30.691 32.600 -0.466 0.000 2.418 373 M HN 0.248 nan 8.290 nan 0.000 0.517 374 I N 2.246 122.838 120.570 0.038 0.000 2.372 374 I HA 0.089 4.244 4.170 -0.024 0.000 0.298 374 I C 1.567 177.696 176.117 0.020 0.000 1.137 374 I CA 0.605 61.932 61.300 0.045 0.000 1.314 374 I CB -0.578 37.439 38.000 0.029 0.000 1.444 374 I HN 0.282 nan 8.210 nan 0.000 0.541 375 T N 2.683 117.245 114.554 0.013 0.000 2.734 375 T HA 0.066 4.402 4.350 -0.024 0.000 0.314 375 T C 1.221 175.919 174.700 -0.003 0.000 1.057 375 T CA -0.445 61.657 62.100 0.003 0.000 1.047 375 T CB 1.245 70.111 68.868 -0.004 0.000 0.991 375 T HN 0.403 nan 8.240 nan 0.000 0.540 376 L N 0.693 121.913 121.223 -0.006 0.000 2.056 376 L HA 0.047 4.373 4.340 -0.024 0.000 0.207 376 L C 2.071 178.930 176.870 -0.017 0.000 1.078 376 L CA 1.889 56.720 54.840 -0.014 0.000 0.749 376 L CB -1.334 40.716 42.059 -0.014 0.000 0.901 376 L HN 0.754 nan 8.230 nan 0.000 0.433 377 D N -0.041 120.351 120.400 -0.014 0.000 2.116 377 D HA -0.206 4.419 4.640 -0.024 0.000 0.193 377 D C 1.772 178.060 176.300 -0.019 0.000 0.998 377 D CA 1.551 55.542 54.000 -0.015 0.000 0.836 377 D CB -0.228 40.565 40.800 -0.012 0.000 0.951 377 D HN 0.410 nan 8.370 nan 0.000 0.449 378 D N -0.204 120.186 120.400 -0.017 0.000 2.103 378 D HA -0.142 4.483 4.640 -0.024 0.000 0.190 378 D C 1.949 178.227 176.300 -0.037 0.000 0.997 378 D CA 0.849 54.834 54.000 -0.026 0.000 0.833 378 D CB -0.348 40.444 40.800 -0.014 0.000 0.961 378 D HN 0.258 nan 8.370 nan 0.000 0.447 379 M N -0.035 119.545 119.600 -0.033 0.000 2.686 379 M HA -0.048 4.417 4.480 -0.024 0.000 0.246 379 M C 1.538 177.814 176.300 -0.039 0.000 1.096 379 M CA 0.655 55.930 55.300 -0.041 0.000 1.076 379 M CB 0.170 32.745 32.600 -0.042 0.000 1.504 379 M HN -0.021 nan 8.290 nan 0.000 0.524 380 E N 0.614 120.794 120.200 -0.033 0.000 2.476 380 E HA -0.051 4.285 4.350 -0.024 0.000 0.199 380 E C 0.830 177.414 176.600 -0.027 0.000 1.021 380 E CA 0.316 56.698 56.400 -0.030 0.000 0.907 380 E CB 0.617 30.301 29.700 -0.026 0.000 0.974 380 E HN 0.565 nan 8.360 nan 0.000 0.489 381 E N -0.226 119.957 120.200 -0.028 0.000 2.789 381 E HA 0.169 4.505 4.350 -0.024 0.000 0.217 381 E C -0.132 176.451 176.600 -0.028 0.000 0.970 381 E CA -0.183 56.202 56.400 -0.025 0.000 1.201 381 E CB 0.520 30.206 29.700 -0.023 0.000 1.069 381 E HN 0.055 nan 8.360 nan 0.000 0.499 382 M N 1.562 121.142 119.600 -0.033 0.000 2.464 382 M HA 0.401 4.866 4.480 -0.024 0.000 0.308 382 M C -1.250 175.038 176.300 -0.019 0.000 1.127 382 M CA -0.798 54.482 55.300 -0.034 0.000 0.913 382 M CB 2.222 34.782 32.600 -0.066 0.000 1.689 382 M HN -0.096 nan 8.290 nan 0.000 0.445 383 D N 0.772 121.175 120.400 0.005 0.000 2.229 383 D HA 0.458 5.084 4.640 -0.024 0.000 0.249 383 D C 0.864 177.191 176.300 0.045 0.000 1.027 383 D CA 0.520 54.527 54.000 0.011 0.000 0.923 383 D CB 1.709 42.514 40.800 0.008 0.000 1.174 383 D HN 0.946 nan 8.370 nan 0.000 0.443 384 G N 0.921 109.729 108.800 0.013 0.000 2.176 384 G HA2 -0.242 3.703 3.960 -0.024 0.000 0.252 384 G HA3 -0.242 3.703 3.960 -0.024 0.000 0.252 384 G C 0.112 175.039 174.900 0.045 0.000 1.024 384 G CA -0.085 45.025 45.100 0.017 0.000 0.755 384 G HN 0.380 nan 8.290 nan 0.000 0.507 385 L N 0.202 121.428 121.223 0.004 0.000 2.375 385 L HA 0.413 4.738 4.340 -0.024 0.000 0.271 385 L C 2.026 178.854 176.870 -0.071 0.000 1.107 385 L CA 0.211 55.041 54.840 -0.017 0.000 0.806 385 L CB 1.339 43.374 42.059 -0.040 0.000 1.146 385 L HN 0.265 nan 8.230 nan 0.000 0.447 386 S N 1.240 116.905 115.700 -0.060 0.000 2.389 386 S HA -0.292 4.163 4.470 -0.024 0.000 0.229 386 S C 1.100 175.539 174.600 -0.269 0.000 1.048 386 S CA 2.415 60.556 58.200 -0.098 0.000 1.117 386 S CB -0.155 63.053 63.200 0.014 0.000 1.020 386 S HN 0.989 nan 8.310 nan 0.000 0.430 387 D N -2.687 117.607 120.400 -0.176 0.000 3.028 387 D HA -0.131 4.494 4.640 -0.024 0.000 0.207 387 D C 0.139 176.347 176.300 -0.153 0.000 1.100 387 D CA 1.161 55.034 54.000 -0.211 0.000 0.995 387 D CB -1.516 39.095 40.800 -0.315 0.000 1.108 387 D HN 0.467 nan 8.370 nan 0.000 0.421 388 F N -0.265 119.692 119.950 0.010 0.000 2.727 388 F HA 0.239 4.751 4.527 -0.025 0.000 0.302 388 F C 1.474 177.291 175.800 0.029 0.000 1.107 388 F CA 0.721 58.736 58.000 0.025 0.000 1.277 388 F CB -0.348 38.666 39.000 0.023 0.000 1.079 388 F HN -0.039 nan 8.300 nan 0.000 0.594 389 T N -1.629 113.037 114.554 0.186 0.000 2.903 389 T HA 0.391 4.726 4.350 -0.024 0.000 0.314 389 T C 1.425 176.180 174.700 0.092 0.000 1.078 389 T CA 0.305 62.478 62.100 0.122 0.000 1.114 389 T CB 1.021 69.939 68.868 0.082 0.000 0.987 389 T HN 0.638 nan 8.240 nan 0.000 0.548 390 G N 1.006 109.849 108.800 0.072 0.000 2.160 390 G HA2 -0.111 3.834 3.960 -0.024 0.000 0.251 390 G HA3 -0.111 3.834 3.960 -0.024 0.000 0.251 390 G C 0.163 175.095 174.900 0.053 0.000 1.008 390 G CA 0.498 45.608 45.100 0.017 0.000 0.724 390 G HN 1.889 nan 8.290 nan 0.000 0.514 391 S N -2.348 113.414 115.700 0.103 0.000 2.638 391 S HA 0.801 5.257 4.470 -0.024 0.000 0.274 391 S C -0.656 174.005 174.600 0.102 0.000 1.157 391 S CA -0.409 57.874 58.200 0.138 0.000 0.826 391 S CB 2.798 66.134 63.200 0.228 0.000 1.139 391 S HN 1.062 nan 8.310 nan 0.000 0.474 392 V N 1.737 121.715 119.914 0.107 0.000 2.427 392 V HA 0.506 4.611 4.120 -0.024 0.000 0.286 392 V C -0.428 175.714 176.094 0.080 0.000 1.034 392 V CA -0.633 61.734 62.300 0.112 0.000 0.893 392 V CB 0.966 32.905 31.823 0.193 0.000 0.982 392 V HN 0.775 nan 8.190 nan 0.000 0.452 393 L N 5.050 126.251 121.223 -0.038 0.000 2.331 393 L HA 0.704 5.029 4.340 -0.024 0.000 0.275 393 L C 0.047 176.722 176.870 -0.325 0.000 1.022 393 L CA -0.782 53.950 54.840 -0.179 0.000 0.812 393 L CB 1.610 43.469 42.059 -0.332 0.000 1.257 393 L HN 0.425 nan 8.230 nan 0.000 0.435 394 R N 3.413 123.677 120.500 -0.394 0.000 2.435 394 R HA 0.618 4.944 4.340 -0.024 0.000 0.308 394 R C -1.519 174.474 176.300 -0.511 0.000 0.975 394 R CA -0.493 55.225 56.100 -0.637 0.000 0.867 394 R CB 1.530 31.394 30.300 -0.726 0.000 1.171 394 R HN 0.550 nan 8.270 nan 0.000 0.470 395 L N 2.070 122.988 121.223 -0.508 0.000 2.385 395 L HA 0.366 4.691 4.340 -0.024 0.000 0.273 395 L C -0.229 176.545 176.870 -0.160 0.000 0.990 395 L CA -1.058 53.542 54.840 -0.401 0.000 0.821 395 L CB 2.329 44.021 42.059 -0.612 0.000 1.279 395 L HN 0.301 nan 8.230 nan 0.000 0.412 396 D N 1.891 122.293 120.400 0.005 0.000 2.411 396 D HA 0.189 4.815 4.640 -0.024 0.000 0.225 396 D C 0.867 177.300 176.300 0.221 0.000 1.156 396 D CA -0.311 53.839 54.000 0.251 0.000 0.874 396 D CB 1.625 42.589 40.800 0.274 0.000 1.034 396 D HN 0.365 nan 8.370 nan 0.000 0.502 397 V N 0.593 120.654 119.914 0.246 0.000 3.129 397 V HA 0.122 4.227 4.120 -0.024 0.000 0.259 397 V C 0.282 176.590 176.094 0.357 0.000 1.116 397 V CA 0.425 62.933 62.300 0.346 0.000 1.127 397 V CB -0.175 31.890 31.823 0.403 0.000 0.742 397 V HN 0.228 nan 8.190 nan 0.000 0.474 398 D N 3.288 123.872 120.400 0.307 0.000 2.517 398 D HA 0.355 4.981 4.640 -0.024 0.000 0.220 398 D C 0.636 177.045 176.300 0.182 0.000 1.158 398 D CA 0.656 54.804 54.000 0.248 0.000 0.992 398 D CB 0.566 41.496 40.800 0.217 0.000 1.058 398 D HN 0.755 nan 8.370 nan 0.000 0.516 399 T N -2.120 112.537 114.554 0.171 0.000 2.893 399 T HA 0.336 4.671 4.350 -0.024 0.000 0.291 399 T C 0.177 174.933 174.700 0.094 0.000 1.028 399 T CA -0.912 61.264 62.100 0.126 0.000 0.995 399 T CB 2.199 71.140 68.868 0.122 0.000 1.051 399 T HN -0.164 nan 8.240 nan 0.000 0.470 400 D N 1.662 122.099 120.400 0.061 0.000 2.491 400 D HA 0.253 4.879 4.640 -0.024 0.000 0.228 400 D C -0.206 176.103 176.300 0.015 0.000 1.183 400 D CA -0.107 53.910 54.000 0.028 0.000 0.827 400 D CB 0.310 41.118 40.800 0.014 0.000 0.989 400 D HN 0.424 nan 8.370 nan 0.000 0.494 401 M N -0.508 119.112 119.600 0.033 0.000 2.423 401 M HA 0.182 4.648 4.480 -0.024 0.000 0.335 401 M C 0.517 176.834 176.300 0.029 0.000 1.177 401 M CA -0.232 55.081 55.300 0.021 0.000 1.038 401 M CB 2.052 34.665 32.600 0.022 0.000 1.641 401 M HN -0.098 nan 8.290 nan 0.000 0.455 402 c N 0.703 119.312 118.600 0.016 0.000 2.937 402 c HA 0.135 4.691 4.570 -0.024 0.000 0.426 402 c C 1.966 176.097 174.090 0.068 0.000 1.321 402 c CA 0.045 56.400 56.329 0.043 0.000 2.082 402 c CB -0.398 42.099 42.510 -0.023 0.000 2.834 402 c HN 0.942 nan 8.230 nan 0.000 0.593 403 N N 2.672 121.385 118.700 0.021 0.000 2.585 403 N HA -0.076 4.649 4.740 -0.024 0.000 0.188 403 N C 0.298 175.789 175.510 -0.030 0.000 1.102 403 N CA 1.369 54.421 53.050 0.004 0.000 0.920 403 N CB -0.234 38.246 38.487 -0.012 0.000 0.963 403 N HN 0.529 nan 8.380 nan 0.000 0.447 404 V N -4.358 115.526 119.914 -0.050 0.000 2.925 404 V HA 0.423 4.528 4.120 -0.024 0.000 0.311 404 V C -1.987 174.000 176.094 -0.180 0.000 1.104 404 V CA -1.640 60.563 62.300 -0.162 0.000 0.954 404 V CB 2.053 33.733 31.823 -0.239 0.000 1.022 404 V HN -0.279 nan 8.190 nan 0.000 0.427 405 P HA 0.026 nan 4.420 nan 0.000 0.220 405 P C -0.247 176.766 177.300 -0.477 0.000 1.148 405 P CA 1.599 64.456 63.100 -0.405 0.000 0.803 405 P CB -0.131 31.232 31.700 -0.562 0.000 0.782 406 Y N -2.846 117.219 120.300 -0.392 0.000 2.689 406 Y HA 0.622 5.159 4.550 -0.022 0.000 0.333 406 Y C -0.546 175.285 175.900 -0.116 0.000 1.208 406 Y CA -1.676 56.261 58.100 -0.270 0.000 1.055 406 Y CB 0.165 38.371 38.460 -0.425 0.000 1.304 406 Y HN -0.146 nan 8.280 nan 0.000 0.455 407 S N 0.590 116.420 115.700 0.217 0.000 2.726 407 S HA 0.835 5.290 4.470 -0.024 0.000 0.308 407 S C -1.412 173.319 174.600 0.218 0.000 1.115 407 S CA -0.646 57.654 58.200 0.166 0.000 0.965 407 S CB 1.915 65.188 63.200 0.121 0.000 1.145 407 S HN 0.574 nan 8.310 nan 0.000 0.532 408 I N 1.870 122.544 120.570 0.172 0.000 2.404 408 I HA 0.489 4.644 4.170 -0.024 0.000 0.293 408 I C -2.481 173.574 176.117 -0.104 0.000 0.992 408 I CA -2.260 59.099 61.300 0.100 0.000 1.149 408 I CB 1.484 39.638 38.000 0.255 0.000 1.315 408 I HN 0.491 nan 8.210 nan 0.000 0.446 409 P HA 0.158 nan 4.420 nan 0.000 0.268 409 P C 0.151 176.999 177.300 -0.753 0.000 1.205 409 P CA -0.312 62.439 63.100 -0.582 0.000 0.771 409 P CB 0.595 31.646 31.700 -1.082 0.000 0.858 410 R N 1.116 121.081 120.500 -0.892 0.000 2.148 410 R HA -0.080 4.246 4.340 -0.024 0.000 0.227 410 R C 2.055 178.124 176.300 -0.385 0.000 1.103 410 R CA 1.471 56.907 56.100 -1.107 0.000 0.983 410 R CB -1.358 28.577 30.300 -0.608 0.000 0.874 410 R HN 0.444 nan 8.270 nan 0.000 0.451 411 S N 0.848 116.409 115.700 -0.233 0.000 2.383 411 S HA -0.110 4.345 4.470 -0.024 0.000 0.229 411 S C 0.624 175.307 174.600 0.138 0.000 1.030 411 S CA 0.747 58.956 58.200 0.017 0.000 1.002 411 S CB -0.543 62.691 63.200 0.057 0.000 0.829 411 S HN 0.334 nan 8.310 nan 0.000 0.467 412 N N 2.345 121.029 118.700 -0.027 0.000 2.294 412 N HA 0.043 4.768 4.740 -0.024 0.000 0.248 412 N C -1.860 173.705 175.510 0.091 0.000 1.242 412 N CA -1.105 51.978 53.050 0.055 0.000 0.848 412 N CB 0.172 38.667 38.487 0.015 0.000 1.084 412 N HN 0.030 nan 8.380 nan 0.000 0.457 413 P HA -0.099 nan 4.420 nan 0.000 0.214 413 P C 0.233 177.430 177.300 -0.172 0.000 1.162 413 P CA 1.478 64.454 63.100 -0.207 0.000 0.879 413 P CB 0.117 31.459 31.700 -0.596 0.000 0.786 414 H N -2.035 117.089 119.070 0.091 0.000 2.610 414 H HA 0.167 4.708 4.556 -0.025 0.000 0.302 414 H C 0.234 175.636 175.328 0.124 0.000 1.063 414 H CA -0.717 55.384 56.048 0.088 0.000 1.159 414 H CB -1.213 28.593 29.762 0.073 0.000 1.427 414 H HN 0.142 nan 8.280 nan 0.000 0.553 415 F N 2.595 122.590 119.950 0.075 0.000 2.529 415 F HA 0.081 4.593 4.527 -0.025 0.000 0.365 415 F C 1.242 177.074 175.800 0.054 0.000 1.102 415 F CA -0.135 57.896 58.000 0.052 0.000 1.271 415 F CB 0.458 39.470 39.000 0.021 0.000 1.120 415 F HN 0.163 nan 8.300 nan 0.000 0.579 416 N N 3.148 121.381 118.700 -0.779 0.000 2.754 416 N HA -0.250 4.475 4.740 -0.024 0.000 0.248 416 N C -0.717 174.657 175.510 -0.227 0.000 1.093 416 N CA 0.810 53.491 53.050 -0.616 0.000 0.699 416 N CB -1.011 37.028 38.487 -0.747 0.000 1.016 416 N HN 0.637 nan 8.380 nan 0.000 0.552 417 S N -1.479 114.157 115.700 -0.105 0.000 2.687 417 S HA 0.511 4.966 4.470 -0.024 0.000 0.283 417 S C 1.072 175.652 174.600 -0.034 0.000 1.170 417 S CA 0.519 58.707 58.200 -0.020 0.000 1.008 417 S CB 1.803 65.043 63.200 0.068 0.000 1.026 417 S HN 0.319 nan 8.310 nan 0.000 0.541 418 T N 1.329 115.869 114.554 -0.023 0.000 3.043 418 T HA 0.348 4.684 4.350 -0.024 0.000 0.272 418 T C 0.465 175.149 174.700 -0.027 0.000 0.990 418 T CA 0.106 62.188 62.100 -0.029 0.000 0.897 418 T CB -0.501 68.349 68.868 -0.029 0.000 1.111 418 T HN 0.692 nan 8.240 nan 0.000 0.529 419 N N -0.172 118.512 118.700 -0.026 0.000 2.145 419 N HA 0.280 5.005 4.740 -0.024 0.000 0.219 419 N C -0.290 175.179 175.510 -0.068 0.000 1.266 419 N CA -0.209 52.818 53.050 -0.038 0.000 0.902 419 N CB 1.079 39.550 38.487 -0.026 0.000 1.078 419 N HN 0.276 nan 8.380 nan 0.000 0.513 420 Q N 0.264 120.014 119.800 -0.083 0.000 2.421 420 Q HA 0.425 4.751 4.340 -0.024 0.000 0.280 420 Q C -2.886 173.059 176.000 -0.091 0.000 1.085 420 Q CA -2.037 53.659 55.803 -0.179 0.000 0.807 420 Q CB 2.541 30.996 28.738 -0.471 0.000 1.405 420 Q HN -0.100 nan 8.270 nan 0.000 0.419 421 P HA 0.069 nan 4.420 nan 0.000 0.270 421 P C -2.189 175.226 177.300 0.192 0.000 1.242 421 P CA -1.006 62.170 63.100 0.127 0.000 0.768 421 P CB 0.476 32.340 31.700 0.274 0.000 0.820 422 P HA -0.171 nan 4.420 nan 0.000 0.219 422 P C 1.011 178.428 177.300 0.195 0.000 1.146 422 P CA 1.317 64.553 63.100 0.226 0.000 0.808 422 P CB 0.143 31.957 31.700 0.190 0.000 0.779 423 E N -0.813 119.487 120.200 0.165 0.000 2.106 423 E HA -0.060 4.275 4.350 -0.024 0.000 0.192 423 E C 0.505 177.089 176.600 -0.026 0.000 0.984 423 E CA 0.452 56.838 56.400 -0.024 0.000 0.806 423 E CB -0.810 28.731 29.700 -0.264 0.000 0.750 423 E HN 0.026 nan 8.360 nan 0.000 0.458 424 V N 2.087 122.087 119.914 0.142 0.000 2.529 424 V HA -0.083 4.022 4.120 -0.024 0.000 0.292 424 V C 0.466 176.682 176.094 0.203 0.000 1.028 424 V CA 0.437 62.854 62.300 0.194 0.000 1.074 424 V CB 0.555 32.567 31.823 0.315 0.000 0.958 424 V HN 0.143 nan 8.190 nan 0.000 0.481 425 F N 3.902 123.807 119.950 -0.074 0.000 2.500 425 F HA 0.656 5.168 4.527 -0.025 0.000 0.285 425 F C 0.866 176.535 175.800 -0.219 0.000 1.088 425 F CA 0.540 58.429 58.000 -0.185 0.000 1.432 425 F CB 0.398 39.271 39.000 -0.211 0.000 1.131 425 F HN 0.567 nan 8.300 nan 0.000 0.582 426 A N -0.725 121.995 122.820 -0.167 0.000 2.597 426 A HA 0.605 4.911 4.320 -0.024 0.000 0.292 426 A C -1.878 175.574 177.584 -0.221 0.000 1.057 426 A CA -0.506 51.306 52.037 -0.375 0.000 0.674 426 A CB 0.402 19.215 19.000 -0.311 0.000 1.278 426 A HN 0.464 nan 8.150 nan 0.000 0.416 427 H N -1.491 117.585 119.070 0.011 0.000 2.949 427 H HA 0.861 5.402 4.556 -0.025 0.000 0.356 427 H C 0.400 175.722 175.328 -0.010 0.000 1.212 427 H CA -0.845 55.210 56.048 0.010 0.000 1.136 427 H CB 1.511 31.283 29.762 0.017 0.000 1.869 427 H HN 2.007 nan 8.280 nan 0.000 0.556 428 G N -0.399 108.471 108.800 0.117 0.000 2.456 428 G HA2 -0.072 3.874 3.960 -0.024 0.000 0.208 428 G HA3 -0.072 3.874 3.960 -0.024 0.000 0.208 428 G C -0.549 174.287 174.900 -0.108 0.000 1.004 428 G CA -0.377 44.738 45.100 0.026 0.000 0.791 428 G HN 0.515 nan 8.290 nan 0.000 0.537 429 L N -0.072 121.047 121.223 -0.172 0.000 2.400 429 L HA 0.750 5.076 4.340 -0.024 0.000 0.264 429 L C 1.316 177.899 176.870 -0.478 0.000 1.061 429 L CA -1.153 53.588 54.840 -0.165 0.000 0.799 429 L CB 1.128 43.179 42.059 -0.014 0.000 1.240 429 L HN 0.139 nan 8.230 nan 0.000 0.461 430 H N -0.746 118.378 119.070 0.090 0.000 2.587 430 H HA 0.114 4.656 4.556 -0.024 0.000 0.133 430 H C -0.629 174.739 175.328 0.067 0.000 1.140 430 H CA -0.162 55.961 56.048 0.125 0.000 1.119 430 H CB 0.865 30.697 29.762 0.116 0.000 0.844 430 H HN 0.456 nan 8.280 nan 0.000 0.265 431 D N 2.534 122.965 120.400 0.052 0.000 2.513 431 D HA 0.279 4.905 4.640 -0.024 0.000 0.295 431 D C -2.821 173.442 176.300 -0.062 0.000 1.202 431 D CA -1.893 51.981 54.000 -0.210 0.000 0.849 431 D CB 1.190 41.562 40.800 -0.714 0.000 1.116 431 D HN 0.005 nan 8.370 nan 0.000 0.502 432 P HA 0.312 nan 4.420 nan 0.000 0.280 432 P C 0.618 177.958 177.300 0.066 0.000 1.244 432 P CA -0.337 62.800 63.100 0.062 0.000 0.784 432 P CB 1.625 33.375 31.700 0.085 0.000 0.913 433 G N 2.895 111.750 108.800 0.091 0.000 2.803 433 G HA2 0.100 4.045 3.960 -0.024 0.000 0.177 433 G HA3 0.100 4.045 3.960 -0.024 0.000 0.177 433 G C -0.434 174.554 174.900 0.147 0.000 1.629 433 G CA -0.382 44.786 45.100 0.113 0.000 1.077 433 G HN 0.485 nan 8.290 nan 0.000 0.556 434 R N -0.469 120.147 120.500 0.194 0.000 2.202 434 R HA 0.306 4.632 4.340 -0.024 0.000 0.334 434 R C -0.888 175.539 176.300 0.211 0.000 1.036 434 R CA -0.513 55.708 56.100 0.202 0.000 0.878 434 R CB -0.085 30.370 30.300 0.258 0.000 1.067 434 R HN 0.385 nan 8.270 nan 0.000 0.457 435 c N 4.145 122.856 118.600 0.185 0.000 2.576 435 c HA 0.324 4.879 4.570 -0.024 0.000 0.401 435 c C 1.024 175.225 174.090 0.184 0.000 1.314 435 c CA -0.827 55.627 56.329 0.209 0.000 1.855 435 c CB -0.059 42.549 42.510 0.162 0.000 2.537 435 c HN 0.811 nan 8.230 nan 0.000 0.578 436 A N 3.501 126.458 122.820 0.229 0.000 2.488 436 A HA 0.451 4.756 4.320 -0.024 0.000 0.249 436 A C -0.076 177.636 177.584 0.213 0.000 1.083 436 A CA -0.004 52.146 52.037 0.188 0.000 0.768 436 A CB 0.117 19.279 19.000 0.269 0.000 1.017 436 A HN 0.818 nan 8.150 nan 0.000 0.496 437 V N 4.327 124.317 119.914 0.126 0.000 2.257 437 V HA 0.143 4.249 4.120 -0.024 0.000 0.269 437 V C -0.247 175.882 176.094 0.057 0.000 1.040 437 V CA -0.589 61.762 62.300 0.086 0.000 0.813 437 V CB 0.914 32.761 31.823 0.039 0.000 1.065 437 V HN 0.926 nan 8.190 nan 0.000 0.457 438 D N 4.082 124.534 120.400 0.087 0.000 2.352 438 D HA 0.176 4.802 4.640 -0.024 0.000 0.245 438 D C 1.211 177.548 176.300 0.062 0.000 1.224 438 D CA -0.143 53.879 54.000 0.037 0.000 0.879 438 D CB 0.831 41.679 40.800 0.081 0.000 1.057 438 D HN 0.450 nan 8.370 nan 0.000 0.491 439 R N 2.228 122.769 120.500 0.069 0.000 2.300 439 R HA 0.059 4.385 4.340 -0.024 0.000 0.199 439 R C 0.120 176.436 176.300 0.026 0.000 0.920 439 R CA 0.204 56.342 56.100 0.063 0.000 1.046 439 R CB 0.226 30.585 30.300 0.098 0.000 0.984 439 R HN 0.417 nan 8.270 nan 0.000 0.493 440 H N 0.345 119.422 119.070 0.012 0.000 2.336 440 H HA 0.273 4.815 4.556 -0.024 0.000 0.230 440 H C -2.496 172.860 175.328 0.047 0.000 1.426 440 H CA -2.184 53.883 56.048 0.031 0.000 1.359 440 H CB 0.602 30.387 29.762 0.037 0.000 1.555 440 H HN -0.050 nan 8.280 nan 0.000 0.512 441 P HA -0.070 nan 4.420 nan 0.000 0.265 441 P C 1.263 178.623 177.300 0.100 0.000 1.187 441 P CA 0.235 63.403 63.100 0.113 0.000 0.766 441 P CB 0.873 32.627 31.700 0.090 0.000 0.820 442 T N -1.916 112.695 114.554 0.095 0.000 3.098 442 T HA -0.062 4.273 4.350 -0.024 0.000 0.266 442 T C 0.326 175.052 174.700 0.045 0.000 1.145 442 T CA 0.584 62.726 62.100 0.070 0.000 1.092 442 T CB -0.708 68.188 68.868 0.046 0.000 0.908 442 T HN 0.235 nan 8.240 nan 0.000 0.526 443 D N 0.290 120.715 120.400 0.043 0.000 2.388 443 D HA 0.331 4.956 4.640 -0.024 0.000 0.254 443 D C 1.246 177.563 176.300 0.027 0.000 1.111 443 D CA -0.872 53.145 54.000 0.028 0.000 0.993 443 D CB 0.853 41.669 40.800 0.027 0.000 1.118 443 D HN -0.008 nan 8.370 nan 0.000 0.502 444 I N 0.597 121.178 120.570 0.019 0.000 2.628 444 I HA -0.079 4.076 4.170 -0.024 0.000 0.255 444 I C 0.880 177.006 176.117 0.014 0.000 1.119 444 I CA 0.798 62.107 61.300 0.016 0.000 1.448 444 I CB 0.009 38.016 38.000 0.011 0.000 1.133 444 I HN 0.181 nan 8.210 nan 0.000 0.438 445 N N 1.331 120.039 118.700 0.015 0.000 2.207 445 N HA -0.027 4.698 4.740 -0.024 0.000 0.182 445 N C 0.597 176.124 175.510 0.029 0.000 1.020 445 N CA 0.643 53.702 53.050 0.016 0.000 0.858 445 N CB -0.133 38.361 38.487 0.011 0.000 0.991 445 N HN 0.236 nan 8.380 nan 0.000 0.427 446 I N 2.206 122.798 120.570 0.037 0.000 2.494 446 I HA -0.019 4.137 4.170 -0.024 0.000 0.289 446 I C 0.969 177.112 176.117 0.042 0.000 1.106 446 I CA 0.357 61.690 61.300 0.054 0.000 1.369 446 I CB 0.072 38.110 38.000 0.063 0.000 1.410 446 I HN 0.032 nan 8.210 nan 0.000 0.523 447 N N 4.947 123.673 118.700 0.043 0.000 2.325 447 N HA 0.284 5.010 4.740 -0.024 0.000 0.182 447 N C -0.523 174.988 175.510 0.001 0.000 1.088 447 N CA 0.013 53.068 53.050 0.009 0.000 0.879 447 N CB 0.512 39.007 38.487 0.014 0.000 0.983 447 N HN 0.394 nan 8.380 nan 0.000 0.471 448 L N -0.768 120.476 121.223 0.035 0.000 2.592 448 L HA 0.464 4.789 4.340 -0.024 0.000 0.258 448 L C -1.611 175.288 176.870 0.048 0.000 0.926 448 L CA -0.293 54.559 54.840 0.021 0.000 0.885 448 L CB 2.160 44.209 42.059 -0.016 0.000 1.380 448 L HN -0.263 nan 8.230 nan 0.000 0.415 449 T N 5.230 119.824 114.554 0.067 0.000 2.952 449 T HA 0.750 5.086 4.350 -0.024 0.000 0.305 449 T C -1.270 173.501 174.700 0.117 0.000 1.064 449 T CA -0.290 61.875 62.100 0.109 0.000 1.008 449 T CB 0.780 69.758 68.868 0.183 0.000 1.078 449 T HN 0.523 nan 8.240 nan 0.000 0.459 450 I N 5.061 125.686 120.570 0.092 0.000 2.389 450 I HA 0.492 4.647 4.170 -0.024 0.000 0.288 450 I C -0.669 175.535 176.117 0.146 0.000 0.999 450 I CA -0.884 60.477 61.300 0.102 0.000 1.129 450 I CB 1.904 39.911 38.000 0.012 0.000 1.288 450 I HN 0.389 nan 8.210 nan 0.000 0.444 451 L N 6.378 127.737 121.223 0.226 0.000 2.305 451 L HA 0.591 4.916 4.340 -0.024 0.000 0.284 451 L C -0.943 176.089 176.870 0.269 0.000 1.013 451 L CA -0.207 54.758 54.840 0.208 0.000 0.819 451 L CB 1.217 43.389 42.059 0.189 0.000 1.227 451 L HN 0.723 nan 8.230 nan 0.000 0.417 452 c N 1.611 120.327 118.600 0.193 0.000 2.595 452 c HA 0.715 5.270 4.570 -0.024 0.000 0.338 452 c C 0.088 174.287 174.090 0.182 0.000 1.219 452 c CA -0.681 55.773 56.329 0.208 0.000 1.811 452 c CB 1.846 44.446 42.510 0.150 0.000 2.313 452 c HN 0.811 nan 8.230 nan 0.000 0.499 453 S N 1.073 116.887 115.700 0.191 0.000 2.640 453 S HA 0.486 4.942 4.470 -0.024 0.000 0.320 453 S C -1.305 173.343 174.600 0.081 0.000 1.097 453 S CA -0.513 57.775 58.200 0.146 0.000 1.092 453 S CB 0.671 63.906 63.200 0.057 0.000 0.988 453 S HN 0.698 nan 8.310 nan 0.000 0.470 454 D N 1.633 122.074 120.400 0.068 0.000 2.340 454 D HA 0.522 5.147 4.640 -0.024 0.000 0.251 454 D C 0.882 177.180 176.300 -0.004 0.000 1.080 454 D CA -0.283 53.740 54.000 0.039 0.000 0.971 454 D CB 2.027 42.875 40.800 0.081 0.000 1.137 454 D HN 0.647 nan 8.370 nan 0.000 0.475 455 S N 0.021 115.699 115.700 -0.037 0.000 2.692 455 S HA 0.043 4.499 4.470 -0.024 0.000 0.269 455 S C 0.615 175.187 174.600 -0.047 0.000 1.080 455 S CA 0.146 58.317 58.200 -0.049 0.000 1.058 455 S CB 0.288 63.452 63.200 -0.060 0.000 0.982 455 S HN 0.695 nan 8.310 nan 0.000 0.534 461 S N -0.525 115.152 115.700 -0.039 0.000 2.639 461 S HA 0.673 5.128 4.470 -0.024 0.000 0.319 461 S C -0.453 174.128 174.600 -0.032 0.000 0.991 461 S CA 0.303 58.485 58.200 -0.031 0.000 0.858 461 S CB 0.571 63.755 63.200 -0.027 0.000 1.068 461 S HN 2.579 nan 8.310 nan 0.000 0.458 462 S N 1.678 117.364 115.700 -0.023 0.000 2.757 462 S HA 0.972 5.427 4.470 -0.024 0.000 0.285 462 S C -0.914 173.651 174.600 -0.057 0.000 1.196 462 S CA -0.565 57.593 58.200 -0.071 0.000 0.856 462 S CB 0.830 63.981 63.200 -0.082 0.000 1.212 462 S HN 2.380 nan 8.310 nan 0.000 0.516 463 A N 0.619 123.308 122.820 -0.218 0.000 2.414 463 A HA 0.917 5.223 4.320 -0.024 0.000 0.306 463 A C -0.691 176.893 177.584 -0.000 0.000 1.054 463 A CA -1.060 50.862 52.037 -0.192 0.000 0.724 463 A CB 1.217 19.830 19.000 -0.646 0.000 1.267 463 A HN 1.025 nan 8.150 nan 0.000 0.418 464 R N 2.072 122.633 120.500 0.102 0.000 2.621 464 R HA 0.791 5.117 4.340 -0.024 0.000 0.284 464 R C -1.225 175.136 176.300 0.102 0.000 0.998 464 R CA -0.631 55.555 56.100 0.142 0.000 0.895 464 R CB 1.929 32.294 30.300 0.108 0.000 1.195 464 R HN 0.633 nan 8.270 nan 0.000 0.450 465 I N 3.314 123.907 120.570 0.039 0.000 2.608 465 I HA 0.441 4.597 4.170 -0.024 0.000 0.295 465 I C -1.812 174.317 176.117 0.020 0.000 1.049 465 I CA -1.335 59.975 61.300 0.016 0.000 1.063 465 I CB 2.303 40.267 38.000 -0.060 0.000 1.248 465 I HN 0.767 nan 8.210 nan 0.000 0.424 466 L N 7.377 128.632 121.223 0.053 0.000 2.325 466 L HA 0.479 4.804 4.340 -0.024 0.000 0.281 466 L C -0.704 176.218 176.870 0.087 0.000 1.004 466 L CA -0.076 54.806 54.840 0.069 0.000 0.823 466 L CB 1.547 43.663 42.059 0.093 0.000 1.236 466 L HN 0.610 nan 8.230 nan 0.000 0.415 467 Q N 5.595 125.455 119.800 0.099 0.000 2.214 467 Q HA 0.663 4.988 4.340 -0.024 0.000 0.251 467 Q C -1.151 174.960 176.000 0.185 0.000 0.936 467 Q CA -0.697 55.177 55.803 0.118 0.000 0.894 467 Q CB 2.696 31.493 28.738 0.097 0.000 1.252 467 Q HN 0.644 nan 8.270 nan 0.000 0.448 468 I N 1.696 122.377 120.570 0.185 0.000 2.656 468 I HA 0.353 4.508 4.170 -0.024 0.000 0.292 468 I C -1.170 175.078 176.117 0.219 0.000 1.144 468 I CA -0.933 60.535 61.300 0.281 0.000 1.038 468 I CB 1.986 40.132 38.000 0.243 0.000 1.244 468 I HN 0.442 nan 8.210 nan 0.000 0.420 469 I N 5.281 126.006 120.570 0.258 0.000 2.412 469 I HA 0.295 4.450 4.170 -0.024 0.000 0.296 469 I C 1.136 177.349 176.117 0.159 0.000 0.987 469 I CA -0.306 61.079 61.300 0.142 0.000 1.180 469 I CB 1.578 39.612 38.000 0.056 0.000 1.340 469 I HN 0.587 nan 8.210 nan 0.000 0.455 470 K N 4.174 124.639 120.400 0.108 0.000 1.984 470 K HA -0.030 4.276 4.320 -0.024 0.000 0.209 470 K C 1.107 177.766 176.600 0.097 0.000 1.046 470 K CA 1.271 57.625 56.287 0.111 0.000 0.934 470 K CB -0.233 32.303 32.500 0.061 0.000 0.717 470 K HN 0.861 nan 8.250 nan 0.000 0.438 471 G N 2.030 110.859 108.800 0.049 0.000 3.343 471 G HA2 0.090 4.036 3.960 -0.024 0.000 0.264 471 G HA3 0.090 4.036 3.960 -0.024 0.000 0.264 471 G C -0.912 173.980 174.900 -0.014 0.000 0.884 471 G CA -0.236 44.879 45.100 0.025 0.000 1.916 471 G HN 0.189 nan 8.290 nan 0.000 0.618 472 K N 1.291 121.674 120.400 -0.028 0.000 2.581 472 K HA 0.196 4.501 4.320 -0.024 0.000 0.249 472 K C -1.926 174.567 176.600 -0.178 0.000 0.966 472 K CA -0.772 55.417 56.287 -0.164 0.000 0.811 472 K CB 1.926 34.231 32.500 -0.325 0.000 1.223 472 K HN 0.158 nan 8.250 nan 0.000 0.438 473 D N 3.925 124.241 120.400 -0.139 0.000 2.380 473 D HA 0.110 4.736 4.640 -0.024 0.000 0.230 473 D C -0.977 175.270 176.300 -0.089 0.000 1.154 473 D CA -0.006 53.964 54.000 -0.050 0.000 0.859 473 D CB 0.108 40.902 40.800 -0.011 0.000 1.045 473 D HN 0.295 nan 8.370 nan 0.000 0.495 474 Y N 2.452 122.755 120.300 0.006 0.000 2.442 474 Y HA 0.098 4.633 4.550 -0.025 0.000 0.330 474 Y C 1.722 177.597 175.900 -0.043 0.000 1.129 474 Y CA 0.030 58.111 58.100 -0.033 0.000 1.365 474 Y CB 0.989 39.405 38.460 -0.072 0.000 1.233 474 Y HN 0.400 nan 8.280 nan 0.000 0.529 475 E N 0.866 121.108 120.200 0.069 0.000 2.340 475 E HA 0.044 4.379 4.350 -0.024 0.000 0.198 475 E C 0.388 176.988 176.600 0.000 0.000 0.961 475 E CA 0.409 56.830 56.400 0.036 0.000 0.905 475 E CB 0.384 30.095 29.700 0.020 0.000 0.884 475 E HN 0.562 nan 8.360 nan 0.000 0.491 476 S N 0.125 115.823 115.700 -0.004 0.000 2.745 476 S HA 0.496 4.952 4.470 -0.024 0.000 0.306 476 S C -0.361 174.152 174.600 -0.144 0.000 1.137 476 S CA -0.871 57.295 58.200 -0.056 0.000 0.900 476 S CB 2.342 65.532 63.200 -0.016 0.000 1.176 476 S HN -0.137 nan 8.310 nan 0.000 0.520 477 E N 1.712 121.803 120.200 -0.182 0.000 2.259 477 E HA 0.458 4.793 4.350 -0.024 0.000 0.281 477 E C -2.559 173.884 176.600 -0.262 0.000 1.037 477 E CA -1.930 54.282 56.400 -0.313 0.000 0.854 477 E CB 0.419 29.972 29.700 -0.245 0.000 1.051 477 E HN 0.383 nan 8.360 nan 0.000 0.409 478 P HA 0.060 nan 4.420 nan 0.000 0.267 478 P C -1.075 176.114 177.300 -0.184 0.000 1.205 478 P CA 0.017 62.967 63.100 -0.250 0.000 0.765 478 P CB 0.963 32.409 31.700 -0.424 0.000 0.828 479 S N 2.647 118.299 115.700 -0.079 0.000 2.565 479 S HA 0.296 4.751 4.470 -0.024 0.000 0.274 479 S C 0.240 174.826 174.600 -0.024 0.000 1.309 479 S CA -0.585 57.588 58.200 -0.045 0.000 1.043 479 S CB 0.185 63.377 63.200 -0.013 0.000 0.939 479 S HN 0.276 nan 8.310 nan 0.000 0.504 480 L N 3.545 124.763 121.223 -0.007 0.000 2.281 480 L HA 0.316 4.642 4.340 -0.024 0.000 0.285 480 L C -0.352 176.528 176.870 0.016 0.000 1.074 480 L CA -0.459 54.389 54.840 0.013 0.000 0.817 480 L CB 0.196 42.276 42.059 0.035 0.000 1.168 480 L HN 0.444 nan 8.230 nan 0.000 0.434 481 L N 4.261 125.478 121.223 -0.010 0.000 2.385 481 L HA 0.189 4.514 4.340 -0.024 0.000 0.281 481 L C 0.590 177.472 176.870 0.020 0.000 1.106 481 L CA 0.227 55.042 54.840 -0.042 0.000 0.856 481 L CB 0.134 42.100 42.059 -0.154 0.000 1.186 481 L HN 0.644 nan 8.230 nan 0.000 0.453 482 E N 5.358 125.602 120.200 0.073 0.000 2.028 482 E HA 0.263 4.599 4.350 -0.024 0.000 0.266 482 E C -0.950 175.774 176.600 0.206 0.000 0.962 482 E CA -0.636 55.850 56.400 0.143 0.000 0.784 482 E CB 0.527 30.283 29.700 0.092 0.000 1.114 482 E HN 0.412 nan 8.360 nan 0.000 0.414 483 F N 2.211 122.074 119.950 -0.145 0.000 2.671 483 F HA 0.755 5.268 4.527 -0.024 0.000 0.373 483 F C -0.856 174.802 175.800 -0.237 0.000 1.122 483 F CA -2.079 55.819 58.000 -0.170 0.000 1.082 483 F CB 0.493 39.377 39.000 -0.194 0.000 1.399 483 F HN -0.012 nan 8.300 nan 0.000 0.509 484 K N 1.349 121.462 120.400 -0.479 0.000 2.675 484 K HA 0.507 4.813 4.320 -0.024 0.000 0.224 484 K C -2.587 173.588 176.600 -0.709 0.000 1.003 484 K CA -2.249 53.669 56.287 -0.615 0.000 1.034 484 K CB 0.570 32.904 32.500 -0.278 0.000 1.218 484 K HN 0.319 nan 8.250 nan 0.000 0.507 485 P HA 0.108 nan 4.420 nan 0.000 0.216 485 P C 0.121 177.055 177.300 -0.610 0.000 1.154 485 P CA 0.414 62.947 63.100 -0.945 0.000 0.857 485 P CB 0.074 30.890 31.700 -1.474 0.000 0.787 486 F N -0.281 119.417 119.950 -0.420 0.000 2.444 486 F HA 0.178 4.690 4.527 -0.025 0.000 0.297 486 F C 2.283 177.967 175.800 -0.193 0.000 1.295 486 F CA 0.068 57.900 58.000 -0.281 0.000 1.286 486 F CB -1.136 37.684 39.000 -0.300 0.000 1.298 486 F HN -0.134 nan 8.300 nan 0.000 0.531 487 S N -1.100 114.650 115.700 0.083 0.000 2.826 487 S HA 0.165 4.621 4.470 -0.024 0.000 0.193 487 S C 1.217 175.818 174.600 0.001 0.000 0.838 487 S CA 0.487 58.695 58.200 0.014 0.000 0.844 487 S CB -0.070 63.138 63.200 0.013 0.000 0.816 487 S HN 0.652 nan 8.310 nan 0.000 0.626 488 N N -0.076 118.621 118.700 -0.005 0.000 3.166 488 N HA 0.306 5.031 4.740 -0.024 0.000 0.242 488 N C 0.755 176.246 175.510 -0.031 0.000 1.017 488 N CA 0.635 53.675 53.050 -0.017 0.000 1.113 488 N CB -1.052 37.425 38.487 -0.016 0.000 1.629 488 N HN 0.409 nan 8.380 nan 0.000 0.601 489 G N 1.942 110.718 108.800 -0.040 0.000 2.680 489 G HA2 0.199 4.144 3.960 -0.024 0.000 0.274 489 G HA3 0.199 4.144 3.960 -0.024 0.000 0.274 489 G C -1.685 173.168 174.900 -0.078 0.000 1.292 489 G CA -0.306 44.762 45.100 -0.054 0.000 1.007 489 G HN 0.106 nan 8.290 nan 0.000 0.578 490 P HA 0.432 nan 4.420 nan 0.000 0.335 490 P C -0.615 176.600 177.300 -0.142 0.000 1.416 490 P CA -0.316 62.732 63.100 -0.087 0.000 0.828 490 P CB 0.197 31.862 31.700 -0.059 0.000 1.966 491 L N -2.789 118.364 121.223 -0.117 0.000 4.768 491 L HA 0.008 4.334 4.340 -0.024 0.000 0.254 491 L C 0.487 177.340 176.870 -0.027 0.000 1.073 491 L CA -0.126 54.635 54.840 -0.132 0.000 1.079 491 L CB 0.195 42.069 42.059 -0.307 0.000 1.842 491 L HN -0.016 nan 8.230 nan 0.000 0.495 492 V N 2.476 122.413 119.914 0.039 0.000 2.229 492 V HA 0.443 4.548 4.120 -0.024 0.000 0.243 492 V C 1.213 177.428 176.094 0.201 0.000 1.042 492 V CA 1.980 64.342 62.300 0.104 0.000 1.000 492 V CB -0.426 31.460 31.823 0.105 0.000 0.637 492 V HN 0.983 nan 8.190 nan 0.000 0.446 493 G N -2.706 106.306 108.800 0.353 0.000 2.561 493 G HA2 0.614 4.560 3.960 -0.024 0.000 0.310 493 G HA3 0.614 4.560 3.960 -0.024 0.000 0.310 493 G C -0.784 174.221 174.900 0.175 0.000 1.292 493 G CA 0.054 45.370 45.100 0.361 0.000 0.811 493 G HN 0.719 nan 8.290 nan 0.000 0.482 494 G N -1.811 106.861 108.800 -0.213 0.000 2.721 494 G HA2 0.966 4.911 3.960 -0.024 0.000 0.296 494 G HA3 0.966 4.911 3.960 -0.024 0.000 0.296 494 G C -1.405 173.123 174.900 -0.620 0.000 1.383 494 G CA -0.033 44.324 45.100 -1.238 0.000 0.788 494 G HN 1.767 nan 8.290 nan 0.000 0.500 495 F N -2.558 116.962 119.950 -0.717 0.000 2.769 495 F HA 0.646 5.158 4.527 -0.024 0.000 0.313 495 F C -1.388 174.254 175.800 -0.264 0.000 1.146 495 F CA -1.427 56.368 58.000 -0.340 0.000 0.934 495 F CB 1.184 40.013 39.000 -0.285 0.000 1.283 495 F HN 0.444 nan 8.300 nan 0.000 0.443 496 V N 2.226 122.147 119.914 0.012 0.000 2.398 496 V HA 0.239 4.345 4.120 -0.024 0.000 0.286 496 V C -0.878 175.234 176.094 0.029 0.000 1.026 496 V CA -0.696 61.515 62.300 -0.149 0.000 0.868 496 V CB 1.192 32.812 31.823 -0.338 0.000 0.982 496 V HN 0.765 nan 8.190 nan 0.000 0.443 497 Y N 6.106 126.352 120.300 -0.089 0.000 2.537 497 Y HA 0.256 4.792 4.550 -0.024 0.000 0.339 497 Y C 1.245 176.947 175.900 -0.331 0.000 1.066 497 Y CA -0.033 58.000 58.100 -0.112 0.000 1.357 497 Y CB 0.402 38.812 38.460 -0.083 0.000 1.175 497 Y HN 0.518 nan 8.280 nan 0.000 0.525 498 R N 4.072 124.106 120.500 -0.776 0.000 2.472 498 R HA 0.221 4.547 4.340 -0.024 0.000 0.279 498 R C 0.770 176.570 176.300 -0.833 0.000 0.953 498 R CA 0.319 55.952 56.100 -0.778 0.000 1.088 498 R CB 0.263 30.314 30.300 -0.416 0.000 1.197 498 R HN 0.842 nan 8.270 nan 0.000 0.536 499 G N -0.147 107.778 108.800 -1.458 0.000 2.683 499 G HA2 -0.000 3.945 3.960 -0.024 0.000 0.260 499 G HA3 -0.000 3.945 3.960 -0.024 0.000 0.260 499 G C 0.725 175.446 174.900 -0.298 0.000 1.238 499 G CA -0.180 44.361 45.100 -0.931 0.000 0.934 499 G HN 0.291 nan 8.290 nan 0.000 0.534 500 c N -1.104 117.476 118.600 -0.033 0.000 2.820 500 c HA 0.147 4.702 4.570 -0.024 0.000 0.323 500 c C 2.530 176.720 174.090 0.166 0.000 1.279 500 c CA 1.017 57.403 56.329 0.094 0.000 1.790 500 c CB -0.751 41.780 42.510 0.036 0.000 2.328 500 c HN 0.876 nan 8.230 nan 0.000 0.579 501 Q N 2.359 122.272 119.800 0.188 0.000 2.029 501 Q HA -0.123 4.203 4.340 -0.024 0.000 0.209 501 Q C 1.137 177.255 176.000 0.197 0.000 0.999 501 Q CA 2.557 58.465 55.803 0.175 0.000 0.857 501 Q CB -0.608 28.230 28.738 0.168 0.000 0.926 501 Q HN 0.624 nan 8.270 nan 0.000 0.415 502 S N -0.832 115.052 115.700 0.308 0.000 2.462 502 S HA 0.237 4.692 4.470 -0.024 0.000 0.294 502 S C 0.058 174.840 174.600 0.302 0.000 1.144 502 S CA -0.529 57.800 58.200 0.216 0.000 1.088 502 S CB 1.032 64.263 63.200 0.050 0.000 1.009 502 S HN 0.464 nan 8.310 nan 0.000 0.484 503 E N 2.698 123.011 120.200 0.188 0.000 2.364 503 E HA -0.000 4.335 4.350 -0.024 0.000 0.196 503 E C 1.920 178.618 176.600 0.163 0.000 0.990 503 E CA 0.100 56.599 56.400 0.165 0.000 0.886 503 E CB 0.242 29.982 29.700 0.067 0.000 0.866 503 E HN 0.762 nan 8.360 nan 0.000 0.493 504 R N 0.403 120.987 120.500 0.140 0.000 2.127 504 R HA 0.026 4.351 4.340 -0.024 0.000 0.217 504 R C 2.065 178.470 176.300 0.175 0.000 1.074 504 R CA 0.515 56.694 56.100 0.131 0.000 0.991 504 R CB -0.354 29.998 30.300 0.086 0.000 0.895 504 R HN 0.005 nan 8.270 nan 0.000 0.450 505 L N 0.394 121.720 121.223 0.171 0.000 2.395 505 L HA 0.106 4.431 4.340 -0.024 0.000 0.218 505 L C 0.269 177.255 176.870 0.193 0.000 1.130 505 L CA 0.374 55.245 54.840 0.052 0.000 0.826 505 L CB -0.492 41.372 42.059 -0.326 0.000 0.941 505 L HN 0.172 nan 8.230 nan 0.000 0.451 506 Y N 0.202 120.650 120.300 0.247 0.000 2.810 506 Y HA 0.265 4.801 4.550 -0.024 0.000 0.332 506 Y C 1.595 177.589 175.900 0.156 0.000 1.243 506 Y CA 1.018 59.302 58.100 0.306 0.000 1.537 506 Y CB 0.318 38.887 38.460 0.181 0.000 1.265 506 Y HN 0.346 nan 8.280 nan 0.000 0.572 507 G N 2.913 111.710 108.800 -0.005 0.000 2.212 507 G HA2 -0.299 3.646 3.960 -0.024 0.000 0.266 507 G HA3 -0.299 3.646 3.960 -0.024 0.000 0.266 507 G C 0.108 175.025 174.900 0.028 0.000 0.978 507 G CA 0.294 45.419 45.100 0.041 0.000 0.632 507 G HN 0.691 nan 8.290 nan 0.000 0.537 508 S N 0.301 116.042 115.700 0.070 0.000 2.537 508 S HA 0.602 5.058 4.470 -0.024 0.000 0.275 508 S C -0.031 174.581 174.600 0.019 0.000 1.272 508 S CA -0.532 57.727 58.200 0.099 0.000 1.050 508 S CB 0.655 63.921 63.200 0.110 0.000 0.961 508 S HN 0.291 nan 8.310 nan 0.000 0.496 509 Y N 1.465 121.842 120.300 0.128 0.000 2.411 509 Y HA 0.325 4.861 4.550 -0.025 0.000 0.333 509 Y C 0.357 176.211 175.900 -0.077 0.000 1.186 509 Y CA -0.105 58.046 58.100 0.084 0.000 1.381 509 Y CB 0.495 39.181 38.460 0.377 0.000 1.273 509 Y HN 0.255 nan 8.280 nan 0.000 0.546 510 V N 4.866 124.533 119.914 -0.411 0.000 2.525 510 V HA 0.411 4.516 4.120 -0.024 0.000 0.299 510 V C -0.986 174.565 176.094 -0.906 0.000 1.034 510 V CA -1.123 60.790 62.300 -0.646 0.000 0.863 510 V CB 1.178 32.330 31.823 -1.118 0.000 0.999 510 V HN 0.451 nan 8.190 nan 0.000 0.423 511 F N 2.035 121.839 119.950 -0.243 0.000 2.551 511 F HA 0.900 5.413 4.527 -0.025 0.000 0.316 511 F C 0.662 176.439 175.800 -0.038 0.000 1.089 511 F CA -0.448 57.448 58.000 -0.173 0.000 0.915 511 F CB 2.596 41.483 39.000 -0.189 0.000 1.186 511 F HN 0.638 nan 8.300 nan 0.000 0.456 512 G N 0.777 109.660 108.800 0.137 0.000 2.680 512 G HA2 0.590 4.536 3.960 -0.024 0.000 0.290 512 G HA3 0.590 4.536 3.960 -0.024 0.000 0.290 512 G C -1.886 172.946 174.900 -0.115 0.000 1.355 512 G CA -0.739 44.252 45.100 -0.181 0.000 0.903 512 G HN 0.531 nan 8.290 nan 0.000 0.474 513 D N -2.190 118.054 120.400 -0.261 0.000 2.616 513 D HA 0.218 4.844 4.640 -0.024 0.000 0.260 513 D C 1.386 177.604 176.300 -0.136 0.000 1.158 513 D CA -0.906 53.007 54.000 -0.146 0.000 1.085 513 D CB 0.789 41.507 40.800 -0.137 0.000 1.222 513 D HN 0.510 nan 8.370 nan 0.000 0.626 514 R N -0.955 119.503 120.500 -0.071 0.000 2.280 514 R HA 0.089 4.414 4.340 -0.024 0.000 0.207 514 R C 0.163 176.443 176.300 -0.033 0.000 1.043 514 R CA 0.561 56.646 56.100 -0.024 0.000 1.006 514 R CB -0.585 29.734 30.300 0.031 0.000 0.885 514 R HN 0.175 nan 8.270 nan 0.000 0.467 515 N N 0.206 118.853 118.700 -0.089 0.000 2.203 515 N HA 0.107 4.833 4.740 -0.024 0.000 0.207 515 N C 0.581 176.012 175.510 -0.131 0.000 1.130 515 N CA 0.754 53.743 53.050 -0.102 0.000 0.861 515 N CB 1.479 39.920 38.487 -0.076 0.000 1.005 515 N HN 0.494 nan 8.380 nan 0.000 0.507 516 G N 0.921 109.595 108.800 -0.209 0.000 2.157 516 G HA2 -0.273 3.673 3.960 -0.024 0.000 0.248 516 G HA3 -0.273 3.673 3.960 -0.024 0.000 0.248 516 G C -0.335 174.361 174.900 -0.340 0.000 0.979 516 G CA -0.378 44.588 45.100 -0.223 0.000 0.650 516 G HN 0.430 nan 8.290 nan 0.000 0.529 517 N N 0.270 118.748 118.700 -0.370 0.000 2.401 517 N HA 0.570 5.296 4.740 -0.024 0.000 0.255 517 N C -0.388 174.902 175.510 -0.367 0.000 1.110 517 N CA -0.216 52.696 53.050 -0.229 0.000 0.949 517 N CB 0.402 38.814 38.487 -0.125 0.000 1.110 517 N HN 0.191 nan 8.380 nan 0.000 0.490 518 F N 1.758 121.734 119.950 0.043 0.000 2.557 518 F HA 0.656 5.168 4.527 -0.025 0.000 0.336 518 F C 0.042 175.862 175.800 0.033 0.000 1.058 518 F CA -1.078 56.943 58.000 0.034 0.000 0.988 518 F CB 1.086 40.097 39.000 0.017 0.000 1.275 518 F HN 0.192 nan 8.300 nan 0.000 0.488 519 L N -1.547 119.827 121.223 0.251 0.000 2.775 519 L HA 0.764 5.090 4.340 -0.024 0.000 0.263 519 L C -0.934 176.042 176.870 0.178 0.000 1.017 519 L CA -0.545 54.404 54.840 0.181 0.000 0.891 519 L CB 1.541 43.692 42.059 0.154 0.000 1.482 519 L HN 0.493 nan 8.230 nan 0.000 0.410 520 T N 0.979 115.634 114.554 0.170 0.000 2.856 520 T HA 0.806 5.142 4.350 -0.024 0.000 0.283 520 T C -1.002 173.851 174.700 0.254 0.000 1.008 520 T CA -0.409 61.803 62.100 0.186 0.000 0.997 520 T CB 0.818 69.768 68.868 0.136 0.000 0.992 520 T HN 0.686 nan 8.240 nan 0.000 0.454 521 L N 3.435 124.874 121.223 0.360 0.000 2.342 521 L HA 0.694 5.019 4.340 -0.024 0.000 0.271 521 L C -0.445 176.732 176.870 0.512 0.000 1.008 521 L CA -0.745 54.340 54.840 0.409 0.000 0.818 521 L CB 2.108 44.376 42.059 0.348 0.000 1.296 521 L HN 0.654 nan 8.230 nan 0.000 0.427 522 Q N 2.051 122.136 119.800 0.475 0.000 2.327 522 Q HA 0.254 4.580 4.340 -0.024 0.000 0.265 522 Q C -1.462 174.500 176.000 -0.064 0.000 0.993 522 Q CA -0.412 55.556 55.803 0.276 0.000 0.885 522 Q CB 2.549 31.393 28.738 0.177 0.000 1.379 522 Q HN 0.624 nan 8.270 nan 0.000 0.408 523 Q N 0.612 120.077 119.800 -0.559 0.000 2.394 523 Q HA 0.662 4.988 4.340 -0.024 0.000 0.166 523 Q C -1.022 174.721 176.000 -0.428 0.000 1.037 523 Q CA -0.058 55.143 55.803 -1.002 0.000 1.023 523 Q CB 1.103 28.912 28.738 -1.548 0.000 2.067 523 Q HN 0.699 nan 8.270 nan 0.000 0.502 524 S N -1.339 114.133 115.700 -0.381 0.000 2.543 524 S HA 0.309 4.764 4.470 -0.024 0.000 0.273 524 S C -2.528 171.980 174.600 -0.153 0.000 1.152 524 S CA -1.141 56.943 58.200 -0.194 0.000 0.910 524 S CB 1.670 64.785 63.200 -0.142 0.000 1.105 524 S HN 0.409 nan 8.310 nan 0.000 0.465 525 P HA -0.094 nan 4.420 nan 0.000 0.216 525 P C 0.705 177.968 177.300 -0.060 0.000 1.157 525 P CA 1.482 64.544 63.100 -0.063 0.000 0.880 525 P CB -0.196 31.483 31.700 -0.036 0.000 0.791 526 V N -5.720 114.160 119.914 -0.057 0.000 2.834 526 V HA 0.577 4.682 4.120 -0.024 0.000 0.313 526 V C 1.326 177.384 176.094 -0.059 0.000 1.060 526 V CA 0.141 62.412 62.300 -0.047 0.000 0.989 526 V CB 0.433 32.237 31.823 -0.032 0.000 1.041 526 V HN 0.401 nan 8.190 nan 0.000 0.459 527 T N -0.752 113.774 114.554 -0.047 0.000 11.905 527 T HA -0.413 3.923 4.350 -0.024 0.000 0.415 527 T C 0.806 175.466 174.700 -0.066 0.000 1.473 527 T CA 1.679 63.752 62.100 -0.045 0.000 2.431 527 T CB -2.077 66.768 68.868 -0.038 0.000 2.843 527 T HN 1.814 nan 8.240 nan 0.000 0.889 528 K N 1.236 121.566 120.400 -0.116 0.000 3.117 528 K HA -0.158 4.147 4.320 -0.024 0.000 0.269 528 K C -0.195 176.269 176.600 -0.227 0.000 1.098 528 K CA 1.267 57.438 56.287 -0.194 0.000 0.785 528 K CB -1.301 31.122 32.500 -0.128 0.000 1.242 528 K HN 0.777 nan 8.250 nan 0.000 0.491 529 Q N -0.397 119.293 119.800 -0.182 0.000 2.227 529 Q HA 0.310 4.635 4.340 -0.024 0.000 0.245 529 Q C -0.048 175.845 176.000 -0.180 0.000 0.926 529 Q CA 0.039 55.794 55.803 -0.079 0.000 0.895 529 Q CB 0.645 29.381 28.738 -0.003 0.000 1.230 529 Q HN 0.167 nan 8.270 nan 0.000 0.450 530 W N 1.991 123.317 121.300 0.042 0.000 2.478 530 W HA 0.314 4.960 4.660 -0.025 0.000 0.318 530 W C 0.047 176.576 176.519 0.016 0.000 1.062 530 W CA -0.525 56.844 57.345 0.041 0.000 1.210 530 W CB 1.051 30.561 29.460 0.083 0.000 1.325 530 W HN 0.379 nan 8.180 nan 0.000 0.496 531 Q N 1.115 121.050 119.800 0.225 0.000 2.309 531 Q HA 0.680 5.005 4.340 -0.024 0.000 0.264 531 Q C -1.099 174.999 176.000 0.163 0.000 1.008 531 Q CA -1.135 54.757 55.803 0.148 0.000 0.853 531 Q CB 2.337 31.132 28.738 0.094 0.000 1.314 531 Q HN 0.361 nan 8.270 nan 0.000 0.448 532 E N 1.799 122.070 120.200 0.118 0.000 2.165 532 E HA 0.416 4.752 4.350 -0.024 0.000 0.266 532 E C -1.504 175.159 176.600 0.105 0.000 0.889 532 E CA -0.765 55.705 56.400 0.117 0.000 0.756 532 E CB 1.530 31.281 29.700 0.084 0.000 1.131 532 E HN 0.335 nan 8.360 nan 0.000 0.411 533 K N 3.156 123.628 120.400 0.120 0.000 2.376 533 K HA 0.454 4.759 4.320 -0.024 0.000 0.257 533 K C -2.676 173.992 176.600 0.114 0.000 0.939 533 K CA -2.426 53.924 56.287 0.105 0.000 0.809 533 K CB 1.264 33.826 32.500 0.103 0.000 1.121 533 K HN 0.235 nan 8.250 nan 0.000 0.425 534 P HA -0.005 nan 4.420 nan 0.000 0.266 534 P C -0.887 176.490 177.300 0.129 0.000 1.195 534 P CA -0.286 62.879 63.100 0.108 0.000 0.768 534 P CB 0.489 32.240 31.700 0.086 0.000 0.838 535 L N 4.373 125.690 121.223 0.157 0.000 2.280 535 L HA 0.372 4.698 4.340 -0.024 0.000 0.287 535 L C -0.192 176.798 176.870 0.200 0.000 1.023 535 L CA -0.803 54.143 54.840 0.177 0.000 0.819 535 L CB 0.500 42.634 42.059 0.125 0.000 1.212 535 L HN 0.440 nan 8.230 nan 0.000 0.420 536 c N 5.805 124.526 118.600 0.201 0.000 2.644 536 c HA 0.575 5.130 4.570 -0.024 0.000 0.417 536 c C 0.117 174.325 174.090 0.196 0.000 1.304 536 c CA -0.349 56.079 56.329 0.165 0.000 2.035 536 c CB 0.326 42.898 42.510 0.104 0.000 2.673 536 c HN 0.836 nan 8.230 nan 0.000 0.602 551 I N 3.934 124.540 120.570 0.060 0.000 2.496 551 I HA 0.013 4.168 4.170 -0.024 0.000 0.285 551 I C 1.192 177.278 176.117 -0.051 0.000 1.080 551 I CA 0.029 61.319 61.300 -0.016 0.000 1.404 551 I CB 1.049 39.002 38.000 -0.079 0.000 1.403 551 I HN 0.482 nan 8.210 nan 0.000 0.539 552 L N 5.243 126.414 121.223 -0.086 0.000 2.609 552 L HA 0.443 4.768 4.340 -0.024 0.000 0.230 552 L C 0.871 177.655 176.870 -0.143 0.000 1.064 552 L CA 0.025 54.820 54.840 -0.076 0.000 0.873 552 L CB 0.363 42.406 42.059 -0.026 0.000 1.139 552 L HN 0.813 nan 8.230 nan 0.000 0.490 553 G N -0.968 107.657 108.800 -0.291 0.000 2.349 553 G HA2 0.423 4.369 3.960 -0.024 0.000 0.294 553 G HA3 0.423 4.369 3.960 -0.024 0.000 0.294 553 G C -1.937 172.643 174.900 -0.533 0.000 1.380 553 G CA -0.593 44.297 45.100 -0.351 0.000 0.811 553 G HN -0.201 nan 8.290 nan 0.000 0.519 554 F N -0.602 119.420 119.950 0.119 0.000 2.598 554 F HA 0.879 5.391 4.527 -0.025 0.000 0.327 554 F C 0.829 176.658 175.800 0.048 0.000 1.057 554 F CA -0.139 57.910 58.000 0.082 0.000 0.957 554 F CB 2.470 41.498 39.000 0.046 0.000 1.278 554 F HN 0.809 nan 8.300 nan 0.000 0.484 555 G N -0.274 108.676 108.800 0.250 0.000 2.680 555 G HA2 0.612 4.558 3.960 -0.024 0.000 0.290 555 G HA3 0.612 4.558 3.960 -0.024 0.000 0.290 555 G C -2.123 172.900 174.900 0.206 0.000 1.355 555 G CA -0.640 44.568 45.100 0.180 0.000 0.903 555 G HN 0.617 nan 8.290 nan 0.000 0.474 556 E N 0.457 120.781 120.200 0.207 0.000 2.334 556 E HA 0.256 4.591 4.350 -0.024 0.000 0.280 556 E C -1.096 175.676 176.600 0.286 0.000 0.899 556 E CA -0.676 55.858 56.400 0.223 0.000 0.813 556 E CB 1.309 31.080 29.700 0.118 0.000 1.318 556 E HN 0.620 nan 8.360 nan 0.000 0.399 557 D N 2.461 123.015 120.400 0.257 0.000 2.393 557 D HA -0.020 4.605 4.640 -0.024 0.000 0.246 557 D C 0.837 176.890 176.300 -0.412 0.000 1.275 557 D CA -0.065 53.966 54.000 0.051 0.000 0.979 557 D CB 0.673 41.563 40.800 0.151 0.000 1.101 557 D HN 0.455 nan 8.370 nan 0.000 0.505 558 E N -0.996 118.826 120.200 -0.629 0.000 2.160 558 E HA -0.125 4.210 4.350 -0.024 0.000 0.195 558 E C 1.928 178.251 176.600 -0.463 0.000 0.991 558 E CA 0.767 56.621 56.400 -0.909 0.000 0.810 558 E CB -0.174 29.285 29.700 -0.402 0.000 0.742 558 E HN 0.450 nan 8.360 nan 0.000 0.466 559 L N -0.951 120.119 121.223 -0.254 0.000 2.376 559 L HA 0.024 4.349 4.340 -0.024 0.000 0.219 559 L C 1.734 178.494 176.870 -0.183 0.000 1.133 559 L CA 0.752 55.496 54.840 -0.160 0.000 0.816 559 L CB -0.125 41.882 42.059 -0.087 0.000 0.933 559 L HN 0.359 nan 8.230 nan 0.000 0.449 560 G N -0.935 107.743 108.800 -0.204 0.000 2.201 560 G HA2 -0.180 3.765 3.960 -0.024 0.000 0.212 560 G HA3 -0.180 3.765 3.960 -0.024 0.000 0.212 560 G C 0.057 174.814 174.900 -0.239 0.000 0.994 560 G CA -0.504 44.450 45.100 -0.243 0.000 0.644 560 G HN 0.258 nan 8.290 nan 0.000 0.508 561 E N 1.232 121.358 120.200 -0.122 0.000 2.415 561 E HA 0.378 4.714 4.350 -0.024 0.000 0.263 561 E C 1.124 177.642 176.600 -0.136 0.000 0.995 561 E CA 0.376 56.729 56.400 -0.078 0.000 0.915 561 E CB 1.508 31.138 29.700 -0.116 0.000 0.951 561 E HN 1.067 nan 8.360 nan 0.000 0.449 562 V N 1.228 121.028 119.914 -0.190 0.000 2.904 562 V HA 0.519 4.624 4.120 -0.024 0.000 0.305 562 V C -0.508 175.346 176.094 -0.400 0.000 1.067 562 V CA -0.576 61.543 62.300 -0.303 0.000 1.044 562 V CB 0.468 31.923 31.823 -0.614 0.000 1.050 562 V HN 0.507 nan 8.190 nan 0.000 0.475 563 Y N 1.639 121.882 120.300 -0.096 0.000 2.576 563 Y HA 0.744 5.279 4.550 -0.024 0.000 0.346 563 Y C -0.001 175.989 175.900 0.149 0.000 1.018 563 Y CA -0.894 57.226 58.100 0.033 0.000 1.050 563 Y CB 2.272 40.754 38.460 0.036 0.000 1.280 563 Y HN 0.575 nan 8.280 nan 0.000 0.474 564 I N 3.270 124.051 120.570 0.351 0.000 2.474 564 I HA 0.418 4.573 4.170 -0.024 0.000 0.294 564 I C -1.159 175.105 176.117 0.245 0.000 1.005 564 I CA -0.757 60.731 61.300 0.313 0.000 1.113 564 I CB 1.753 39.961 38.000 0.346 0.000 1.289 564 I HN 0.308 nan 8.210 nan 0.000 0.436 565 L N 5.695 126.969 121.223 0.086 0.000 2.325 565 L HA 0.502 4.827 4.340 -0.024 0.000 0.281 565 L C 0.123 177.029 176.870 0.060 0.000 1.004 565 L CA -0.182 54.698 54.840 0.066 0.000 0.823 565 L CB 1.777 43.840 42.059 0.006 0.000 1.236 565 L HN 0.726 nan 8.230 nan 0.000 0.415 566 S N 1.319 117.096 115.700 0.128 0.000 2.823 566 S HA 0.796 5.252 4.470 -0.024 0.000 0.316 566 S C -0.433 174.230 174.600 0.105 0.000 1.116 566 S CA -0.701 57.581 58.200 0.135 0.000 0.911 566 S CB 2.113 65.453 63.200 0.233 0.000 1.276 566 S HN 0.479 nan 8.310 nan 0.000 0.565 576 N N 1.552 120.290 118.700 0.064 0.000 2.416 576 N HA 0.431 5.157 4.740 -0.024 0.000 0.265 576 N C 0.350 175.874 175.510 0.022 0.000 1.195 576 N CA 0.740 53.817 53.050 0.046 0.000 0.943 576 N CB 1.550 40.067 38.487 0.050 0.000 1.115 576 N HN 0.472 nan 8.380 nan 0.000 0.481 577 G N 1.311 110.122 108.800 0.018 0.000 2.387 577 G HA2 0.348 4.294 3.960 -0.024 0.000 0.309 577 G HA3 0.348 4.294 3.960 -0.024 0.000 0.309 577 G C -1.542 173.347 174.900 -0.018 0.000 1.641 577 G CA -1.016 44.087 45.100 0.005 0.000 0.904 577 G HN 0.635 nan 8.290 nan 0.000 0.661 578 K N 0.647 121.030 120.400 -0.029 0.000 2.533 578 K HA 0.811 5.116 4.320 -0.024 0.000 0.272 578 K C -1.704 174.801 176.600 -0.160 0.000 0.985 578 K CA -1.185 55.024 56.287 -0.129 0.000 0.876 578 K CB 2.840 35.207 32.500 -0.223 0.000 1.452 578 K HN 0.589 nan 8.250 nan 0.000 0.439 579 L N 1.401 122.480 121.223 -0.240 0.000 2.322 579 L HA 0.520 4.845 4.340 -0.024 0.000 0.281 579 L C -1.674 175.052 176.870 -0.241 0.000 1.014 579 L CA -0.237 54.527 54.840 -0.127 0.000 0.815 579 L CB 0.915 42.941 42.059 -0.055 0.000 1.247 579 L HN 0.640 nan 8.230 nan 0.000 0.421 580 Y N 2.994 123.383 120.300 0.147 0.000 2.650 580 Y HA 0.644 5.179 4.550 -0.024 0.000 0.331 580 Y C -0.282 175.713 175.900 0.158 0.000 1.082 580 Y CA -0.693 57.485 58.100 0.130 0.000 1.171 580 Y CB 1.596 40.111 38.460 0.090 0.000 1.326 580 Y HN 0.500 nan 8.280 nan 0.000 0.513 581 K N 1.643 122.169 120.400 0.210 0.000 2.443 581 K HA 0.458 4.763 4.320 -0.024 0.000 0.252 581 K C -1.651 174.891 176.600 -0.097 0.000 0.933 581 K CA -0.609 55.614 56.287 -0.107 0.000 0.792 581 K CB 1.066 33.465 32.500 -0.168 0.000 1.185 581 K HN 0.519 nan 8.250 nan 0.000 0.425 582 I N 5.099 125.550 120.570 -0.198 0.000 2.496 582 I HA 0.149 4.304 4.170 -0.024 0.000 0.285 582 I C 0.166 176.228 176.117 -0.092 0.000 1.080 582 I CA -0.386 60.822 61.300 -0.153 0.000 1.404 582 I CB 0.735 38.576 38.000 -0.265 0.000 1.403 582 I HN 0.391 nan 8.210 nan 0.000 0.539 583 V N 2.123 122.049 119.914 0.019 0.000 2.760 583 V HA 0.505 4.611 4.120 -0.024 0.000 0.309 583 V C -0.656 175.544 176.094 0.176 0.000 1.077 583 V CA -0.907 61.434 62.300 0.067 0.000 0.910 583 V CB 2.292 34.134 31.823 0.032 0.000 1.008 583 V HN 0.633 nan 8.190 nan 0.000 0.424 584 D N 5.141 125.635 120.400 0.157 0.000 2.365 584 D HA 0.475 5.101 4.640 -0.024 0.000 0.237 584 D C -1.672 174.594 176.300 -0.057 0.000 1.190 584 D CA -2.130 51.891 54.000 0.035 0.000 0.867 584 D CB 2.128 42.975 40.800 0.077 0.000 1.050 584 D HN 0.362 nan 8.370 nan 0.000 0.491 585 P HA -0.120 nan 4.420 nan 0.000 0.221 585 P C 0.857 178.108 177.300 -0.081 0.000 1.145 585 P CA 1.065 64.115 63.100 -0.083 0.000 0.795 585 P CB 0.263 31.901 31.700 -0.103 0.000 0.775 586 K N -1.037 119.295 120.400 -0.114 0.000 2.280 586 K HA -0.039 4.267 4.320 -0.024 0.000 0.202 586 K C 0.848 177.421 176.600 -0.045 0.000 1.047 586 K CA 0.826 57.062 56.287 -0.085 0.000 0.942 586 K CB 0.026 32.462 32.500 -0.106 0.000 0.739 586 K HN 0.228 nan 8.250 nan 0.000 0.457 587 R N 0.323 120.805 120.500 -0.029 0.000 2.837 587 R HA 0.317 4.642 4.340 -0.024 0.000 0.271 587 R C -2.810 173.491 176.300 0.001 0.000 0.993 587 R CA -2.324 53.773 56.100 -0.005 0.000 0.931 587 R CB 1.265 31.573 30.300 0.014 0.000 1.206 587 R HN -0.187 nan 8.270 nan 0.000 0.474 588 P HA 0.002 nan 4.420 nan 0.000 0.267 588 P C 0.721 178.029 177.300 0.014 0.000 1.201 588 P CA 0.069 63.173 63.100 0.007 0.000 0.775 588 P CB 0.556 32.259 31.700 0.006 0.000 0.854 589 L N 0.581 121.811 121.223 0.013 0.000 2.127 589 L HA -0.124 4.202 4.340 -0.024 0.000 0.211 589 L C 1.348 178.229 176.870 0.019 0.000 1.089 589 L CA 1.722 56.571 54.840 0.016 0.000 0.757 589 L CB -0.267 41.800 42.059 0.013 0.000 0.899 589 L HN 0.417 nan 8.230 nan 0.000 0.434 590 M N -0.431 119.178 119.600 0.016 0.000 2.151 590 M HA 0.392 4.857 4.480 -0.024 0.000 0.229 590 M C -2.594 173.714 176.300 0.013 0.000 1.029 590 M CA -2.198 53.111 55.300 0.016 0.000 0.765 590 M CB 0.591 33.198 32.600 0.012 0.000 1.969 590 M HN -0.325 nan 8.290 nan 0.000 0.352 591 P HA 0.068 nan 4.420 nan 0.000 0.269 591 P C 0.083 177.389 177.300 0.009 0.000 1.205 591 P CA 0.270 63.379 63.100 0.014 0.000 0.780 591 P CB 0.666 32.378 31.700 0.021 0.000 0.858 592 E N 0.622 120.825 120.200 0.005 0.000 2.333 592 E HA -0.220 4.115 4.350 -0.024 0.000 0.198 592 E C 1.482 178.084 176.600 0.002 0.000 1.007 592 E CA 1.390 57.792 56.400 0.003 0.000 0.845 592 E CB -0.298 29.403 29.700 0.001 0.000 0.766 592 E HN 0.673 nan 8.360 nan 0.000 0.507 593 E N -1.016 119.186 120.200 0.004 0.000 2.340 593 E HA -0.016 4.319 4.350 -0.024 0.000 0.194 593 E C 1.281 177.882 176.600 0.003 0.000 0.996 593 E CA 0.627 57.028 56.400 0.002 0.000 0.869 593 E CB -0.158 29.543 29.700 0.002 0.000 0.835 593 E HN 0.149 nan 8.360 nan 0.000 0.493 594 c N 2.451 121.055 118.600 0.006 0.000 2.562 594 c HA 0.157 4.712 4.570 -0.024 0.000 0.266 594 c C 1.265 175.354 174.090 -0.001 0.000 1.382 594 c CA -0.621 55.711 56.329 0.004 0.000 1.742 594 c CB -1.368 41.150 42.510 0.013 0.000 1.812 594 c HN 0.387 nan 8.230 nan 0.000 0.559 595 R N 2.321 122.821 120.500 -0.000 0.000 2.698 595 R HA 0.379 4.704 4.340 -0.024 0.000 0.266 595 R C -0.765 175.531 176.300 -0.006 0.000 1.026 595 R CA 1.110 57.209 56.100 -0.002 0.000 1.102 595 R CB 0.099 30.399 30.300 -0.001 0.000 0.978 595 R HN 0.275 nan 8.270 nan 0.000 0.436 596 A N 2.455 125.271 122.820 -0.006 0.000 2.513 596 A HA 0.382 4.687 4.320 -0.024 0.000 0.296 596 A C -0.893 176.688 177.584 -0.006 0.000 1.052 596 A CA -0.767 51.264 52.037 -0.009 0.000 0.714 596 A CB 1.347 20.337 19.000 -0.016 0.000 1.279 596 A HN 0.753 nan 8.150 nan 0.000 0.397 597 T N 1.731 116.283 114.554 -0.003 0.000 2.870 597 T HA 0.371 4.706 4.350 -0.024 0.000 0.300 597 T C 0.308 175.009 174.700 0.001 0.000 0.989 597 T CA -0.061 62.039 62.100 0.000 0.000 1.139 597 T CB 0.717 69.587 68.868 0.002 0.000 0.920 597 T HN 0.563 nan 8.240 nan 0.000 0.537 598 V N 4.742 124.658 119.914 0.004 0.000 2.372 598 V HA 0.138 4.243 4.120 -0.024 0.000 0.261 598 V C 0.197 176.302 176.094 0.017 0.000 1.055 598 V CA -0.439 61.866 62.300 0.009 0.000 0.930 598 V CB 0.463 32.292 31.823 0.011 0.000 1.031 598 V HN 0.774 nan 8.190 nan 0.000 0.479 599 Q N 7.499 127.310 119.800 0.018 0.000 2.377 599 Q HA 0.338 4.664 4.340 -0.024 0.000 0.249 599 Q C -2.441 173.582 176.000 0.037 0.000 1.005 599 Q CA -1.565 54.253 55.803 0.025 0.000 0.912 599 Q CB 0.800 29.550 28.738 0.020 0.000 1.223 599 Q HN 0.459 nan 8.270 nan 0.000 0.459 600 P HA -0.033 nan 4.420 nan 0.000 0.266 600 P C -0.884 176.456 177.300 0.067 0.000 1.195 600 P CA -0.011 63.136 63.100 0.078 0.000 0.768 600 P CB 0.636 32.389 31.700 0.089 0.000 0.838 601 A N 3.555 126.416 122.820 0.070 0.000 2.524 601 A HA 0.141 4.446 4.320 -0.024 0.000 0.250 601 A C 0.320 177.899 177.584 -0.007 0.000 1.078 601 A CA 0.229 52.275 52.037 0.015 0.000 0.761 601 A CB -0.339 18.628 19.000 -0.055 0.000 1.012 601 A HN 0.421 nan 8.150 nan 0.000 0.500 602 Q N 0.811 120.606 119.800 -0.008 0.000 2.333 602 Q HA 0.436 4.761 4.340 -0.024 0.000 0.266 602 Q C 0.029 176.007 176.000 -0.035 0.000 1.053 602 Q CA -0.504 55.293 55.803 -0.010 0.000 0.890 602 Q CB 1.077 29.815 28.738 0.000 0.000 1.337 602 Q HN 0.726 nan 8.270 nan 0.000 0.474 603 T N 1.148 115.686 114.554 -0.026 0.000 2.900 603 T HA 0.177 4.512 4.350 -0.024 0.000 0.307 603 T C 0.157 174.824 174.700 -0.056 0.000 1.065 603 T CA -0.390 61.687 62.100 -0.038 0.000 1.105 603 T CB 0.087 68.942 68.868 -0.022 0.000 0.979 603 T HN 0.153 nan 8.240 nan 0.000 0.544 604 L N 3.658 124.836 121.223 -0.074 0.000 2.477 604 L HA 0.174 4.500 4.340 -0.024 0.000 0.272 604 L C 1.706 178.538 176.870 -0.063 0.000 1.157 604 L CA 0.537 55.325 54.840 -0.087 0.000 0.889 604 L CB 0.048 42.046 42.059 -0.102 0.000 1.158 604 L HN 0.873 nan 8.230 nan 0.000 0.473 605 T N -2.642 111.878 114.554 -0.057 0.000 3.132 605 T HA 0.165 4.500 4.350 -0.024 0.000 0.274 605 T C 0.684 175.357 174.700 -0.046 0.000 1.011 605 T CA -0.039 62.033 62.100 -0.047 0.000 0.899 605 T CB -0.079 68.768 68.868 -0.036 0.000 1.089 605 T HN 0.554 nan 8.240 nan 0.000 0.543 606 S N 0.925 116.596 115.700 -0.049 0.000 2.572 606 S HA 0.126 4.581 4.470 -0.024 0.000 0.267 606 S C 1.160 175.738 174.600 -0.037 0.000 1.361 606 S CA -0.429 57.749 58.200 -0.037 0.000 1.009 606 S CB 1.240 64.417 63.200 -0.037 0.000 0.888 606 S HN 0.455 nan 8.310 nan 0.000 0.553 607 E N -0.177 120.012 120.200 -0.018 0.000 2.072 607 E HA -0.151 4.184 4.350 -0.024 0.000 0.191 607 E C 2.128 178.704 176.600 -0.039 0.000 0.985 607 E CA 1.307 57.691 56.400 -0.027 0.000 0.801 607 E CB -0.200 29.523 29.700 0.037 0.000 0.750 607 E HN 0.767 nan 8.360 nan 0.000 0.452 608 c N 0.594 119.216 118.600 0.036 0.000 2.462 608 c HA -0.113 4.443 4.570 -0.024 0.000 0.278 608 c C 3.149 177.235 174.090 -0.007 0.000 1.253 608 c CA 1.634 58.009 56.329 0.075 0.000 1.713 608 c CB -1.171 41.392 42.510 0.089 0.000 2.049 608 c HN 0.682 nan 8.230 nan 0.000 0.477 609 S N 0.606 116.291 115.700 -0.025 0.000 2.402 609 S HA -0.219 4.236 4.470 -0.024 0.000 0.233 609 S C 1.862 176.420 174.600 -0.070 0.000 1.030 609 S CA 1.431 59.606 58.200 -0.042 0.000 1.003 609 S CB -0.617 62.553 63.200 -0.050 0.000 0.813 609 S HN 0.740 nan 8.310 nan 0.000 0.477 610 R N 1.265 121.707 120.500 -0.096 0.000 2.089 610 R HA 0.125 4.450 4.340 -0.024 0.000 0.222 610 R C 1.167 177.360 176.300 -0.179 0.000 1.151 610 R CA 1.608 57.630 56.100 -0.129 0.000 0.908 610 R CB -0.497 29.717 30.300 -0.142 0.000 0.813 610 R HN 0.594 nan 8.270 nan 0.000 0.440 611 L N -1.499 119.540 121.223 -0.306 0.000 2.828 611 L HA 0.475 4.801 4.340 -0.024 0.000 0.233 611 L C -0.776 175.839 176.870 -0.425 0.000 1.250 611 L CA -0.772 53.823 54.840 -0.409 0.000 1.125 611 L CB 1.075 42.791 42.059 -0.572 0.000 1.432 611 L HN 0.101 nan 8.230 nan 0.000 0.444 612 c N 2.146 120.652 118.600 -0.156 0.000 2.386 612 c HA 0.639 5.195 4.570 -0.024 0.000 0.318 612 c C 0.268 174.334 174.090 -0.041 0.000 1.128 612 c CA -0.277 56.059 56.329 0.012 0.000 1.438 612 c CB 0.492 43.062 42.510 0.099 0.000 1.987 612 c HN 0.889 nan 8.230 nan 0.000 0.426 613 R N 3.842 124.292 120.500 -0.083 0.000 2.902 613 R HA 0.539 4.865 4.340 -0.024 0.000 0.258 613 R C 0.234 176.387 176.300 -0.246 0.000 1.071 613 R CA -0.710 55.297 56.100 -0.155 0.000 1.024 613 R CB 0.589 30.770 30.300 -0.198 0.000 1.184 613 R HN 0.742 nan 8.270 nan 0.000 0.492 614 N N -0.678 117.843 118.700 -0.299 0.000 2.725 614 N HA -0.176 4.549 4.740 -0.024 0.000 0.249 614 N C -0.398 175.002 175.510 -0.182 0.000 1.103 614 N CA 1.535 54.337 53.050 -0.414 0.000 0.707 614 N CB -0.804 36.960 38.487 -1.204 0.000 1.043 614 N HN 0.923 nan 8.380 nan 0.000 0.553 615 G N -1.293 107.469 108.800 -0.063 0.000 2.341 615 G HA2 0.481 4.426 3.960 -0.024 0.000 0.299 615 G HA3 0.481 4.426 3.960 -0.024 0.000 0.299 615 G C -1.757 173.193 174.900 0.084 0.000 1.274 615 G CA -0.356 44.748 45.100 0.007 0.000 0.853 615 G HN 0.275 nan 8.290 nan 0.000 0.493 616 Y N -1.882 118.427 120.300 0.016 0.000 2.576 616 Y HA 0.756 5.291 4.550 -0.024 0.000 0.346 616 Y C -0.255 175.664 175.900 0.031 0.000 1.018 616 Y CA -1.777 56.335 58.100 0.020 0.000 1.050 616 Y CB 1.132 39.608 38.460 0.027 0.000 1.280 616 Y HN 0.577 nan 8.280 nan 0.000 0.474 617 c N 2.753 121.458 118.600 0.175 0.000 2.307 617 c HA 0.558 5.113 4.570 -0.024 0.000 0.340 617 c C 0.683 174.892 174.090 0.199 0.000 1.275 617 c CA -0.389 55.996 56.329 0.093 0.000 1.811 617 c CB -0.197 42.355 42.510 0.070 0.000 2.372 617 c HN 0.913 nan 8.230 nan 0.000 0.531 618 T N 1.214 115.844 114.554 0.127 0.000 2.860 618 T HA 0.193 4.529 4.350 -0.024 0.000 0.299 618 T C -1.848 172.920 174.700 0.114 0.000 1.045 618 T CA -1.098 61.118 62.100 0.193 0.000 1.071 618 T CB 0.529 69.483 68.868 0.144 0.000 0.985 618 T HN 0.413 nan 8.240 nan 0.000 0.537 619 P HA -0.018 nan 4.420 nan 0.000 0.229 619 P C 1.252 178.537 177.300 -0.025 0.000 1.150 619 P CA 0.840 63.922 63.100 -0.030 0.000 0.765 619 P CB -0.251 31.458 31.700 0.014 0.000 0.783 620 T N -6.788 107.794 114.554 0.046 0.000 3.040 620 T HA 0.400 4.735 4.350 -0.024 0.000 0.250 620 T C 1.497 176.213 174.700 0.027 0.000 1.058 620 T CA 0.480 62.606 62.100 0.044 0.000 0.988 620 T CB -0.103 68.802 68.868 0.062 0.000 0.993 620 T HN 0.175 nan 8.240 nan 0.000 0.519 621 G N 1.457 110.272 108.800 0.025 0.000 2.184 621 G HA2 -0.214 3.731 3.960 -0.024 0.000 0.206 621 G HA3 -0.214 3.731 3.960 -0.024 0.000 0.206 621 G C -0.065 174.849 174.900 0.023 0.000 0.995 621 G CA -0.054 45.065 45.100 0.030 0.000 0.651 621 G HN 0.782 nan 8.290 nan 0.000 0.511 622 K N 0.505 120.900 120.400 -0.009 0.000 2.322 622 K HA 0.456 4.762 4.320 -0.024 0.000 0.283 622 K C 0.220 176.755 176.600 -0.108 0.000 1.042 622 K CA -0.163 56.083 56.287 -0.068 0.000 0.958 622 K CB 0.555 33.012 32.500 -0.072 0.000 0.984 622 K HN 0.265 nan 8.250 nan 0.000 0.473 623 c N 7.271 125.787 118.600 -0.141 0.000 2.192 623 c HA 0.329 4.885 4.570 -0.024 0.000 0.337 623 c C -0.035 173.900 174.090 -0.257 0.000 1.103 623 c CA -0.864 55.371 56.329 -0.155 0.000 1.581 623 c CB -1.738 40.764 42.510 -0.012 0.000 2.070 623 c HN 0.774 nan 8.230 nan 0.000 0.485 624 c N 6.246 124.559 118.600 -0.478 0.000 2.540 624 c HA 0.242 4.797 4.570 -0.024 0.000 0.377 624 c C 1.026 174.936 174.090 -0.299 0.000 1.274 624 c CA -0.613 55.428 56.329 -0.480 0.000 1.718 624 c CB -2.087 39.912 42.510 -0.851 0.000 2.391 624 c HN 0.932 nan 8.230 nan 0.000 0.565 625 c N 4.276 122.810 118.600 -0.111 0.000 2.644 625 c HA 0.373 4.928 4.570 -0.024 0.000 0.417 625 c C 1.270 175.419 174.090 0.100 0.000 1.304 625 c CA -0.349 55.990 56.329 0.017 0.000 2.035 625 c CB -0.462 42.107 42.510 0.099 0.000 2.673 625 c HN 1.009 nan 8.230 nan 0.000 0.602 626 S N 3.200 119.007 115.700 0.178 0.000 2.600 626 S HA 0.339 4.794 4.470 -0.024 0.000 0.265 626 S C -2.716 172.038 174.600 0.258 0.000 1.325 626 S CA -0.865 57.473 58.200 0.229 0.000 1.002 626 S CB -0.227 63.126 63.200 0.254 0.000 0.921 626 S HN 0.594 nan 8.310 nan 0.000 0.554 627 P HA 0.264 nan 4.420 nan 0.000 0.265 627 P C 0.948 178.261 177.300 0.022 0.000 1.187 627 P CA 1.338 64.488 63.100 0.084 0.000 0.766 627 P CB 0.054 31.785 31.700 0.051 0.000 0.820 628 G N 0.062 108.805 108.800 -0.096 0.000 2.157 628 G HA2 -0.194 3.752 3.960 -0.024 0.000 0.239 628 G HA3 -0.194 3.752 3.960 -0.024 0.000 0.239 628 G C -0.660 173.876 174.900 -0.606 0.000 0.982 628 G CA -0.613 44.275 45.100 -0.354 0.000 0.650 628 G HN 0.432 nan 8.290 nan 0.000 0.527 629 W N 0.284 121.585 121.300 0.001 0.000 3.033 629 W HA 0.658 5.305 4.660 -0.022 0.000 0.336 629 W C 0.243 176.754 176.519 -0.012 0.000 1.173 629 W CA -0.394 56.950 57.345 -0.001 0.000 1.185 629 W CB 1.333 30.797 29.460 0.005 0.000 1.425 629 W HN 0.413 nan 8.180 nan 0.000 0.536 630 E N 0.888 121.255 120.200 0.279 0.000 2.408 630 E HA 0.788 5.124 4.350 -0.024 0.000 0.266 630 E C 0.032 176.697 176.600 0.108 0.000 1.025 630 E CA -0.920 55.559 56.400 0.132 0.000 0.881 630 E CB 1.443 31.183 29.700 0.066 0.000 1.660 630 E HN 0.828 nan 8.360 nan 0.000 0.458 631 G N 0.313 109.134 108.800 0.035 0.000 2.712 631 G HA2 -0.187 3.759 3.960 -0.024 0.000 0.683 631 G HA3 -0.187 3.759 3.960 -0.024 0.000 0.683 631 G C -0.222 174.631 174.900 -0.079 0.000 1.320 631 G CA -0.007 45.095 45.100 0.002 0.000 0.847 631 G HN 0.554 nan 8.290 nan 0.000 0.553 632 D N -0.369 119.941 120.400 -0.151 0.000 2.106 632 D HA -0.058 4.568 4.640 -0.024 0.000 0.191 632 D C 1.764 177.702 176.300 -0.604 0.000 0.997 632 D CA 2.022 55.769 54.000 -0.420 0.000 0.834 632 D CB -0.144 40.350 40.800 -0.510 0.000 0.956 632 D HN 0.311 nan 8.370 nan 0.000 0.448 633 F N -0.565 119.360 119.950 -0.042 0.000 2.855 633 F HA 0.250 4.765 4.527 -0.021 0.000 0.317 633 F C 0.324 176.061 175.800 -0.105 0.000 1.169 633 F CA -0.636 57.321 58.000 -0.073 0.000 1.299 633 F CB -0.108 38.849 39.000 -0.072 0.000 0.962 633 F HN -0.102 nan 8.300 nan 0.000 0.506 634 c N 0.834 119.450 118.600 0.027 0.000 4.350 634 c HA -0.203 4.353 4.570 -0.024 0.000 0.302 634 c C 1.845 175.864 174.090 -0.119 0.000 1.390 634 c CA 0.061 56.385 56.329 -0.008 0.000 2.016 634 c CB -2.005 40.439 42.510 -0.110 0.000 1.271 634 c HN 0.538 nan 8.230 nan 0.000 0.760 635 R N -0.475 120.045 120.500 0.033 0.000 2.195 635 R HA 0.088 4.413 4.340 -0.024 0.000 0.197 635 R C 0.860 177.349 176.300 0.315 0.000 0.990 635 R CA 0.369 56.489 56.100 0.034 0.000 1.048 635 R CB -0.513 29.812 30.300 0.043 0.000 0.997 635 R HN 0.587 nan 8.270 nan 0.000 0.502 636 T N 2.802 117.526 114.554 0.283 0.000 2.754 636 T HA 0.291 4.627 4.350 -0.024 0.000 0.282 636 T C 0.266 175.156 174.700 0.317 0.000 0.923 636 T CA -0.053 62.197 62.100 0.249 0.000 1.164 636 T CB 0.551 69.501 68.868 0.136 0.000 0.873 636 T HN 0.195 nan 8.240 nan 0.000 0.537 637 A N 4.396 127.347 122.820 0.218 0.000 2.483 637 A HA 0.359 4.664 4.320 -0.024 0.000 0.238 637 A C 0.510 178.006 177.584 -0.147 0.000 1.070 637 A CA -0.130 51.815 52.037 -0.155 0.000 0.770 637 A CB 0.231 19.107 19.000 -0.208 0.000 1.008 637 A HN 0.763 nan 8.150 nan 0.000 0.497 638 K N 2.000 122.238 120.400 -0.269 0.000 2.502 638 K HA 0.465 4.771 4.320 -0.024 0.000 0.254 638 K C -1.006 175.484 176.600 -0.183 0.000 0.947 638 K CA -0.587 55.602 56.287 -0.163 0.000 0.834 638 K CB 0.991 33.422 32.500 -0.115 0.000 1.112 638 K HN 0.809 nan 8.250 nan 0.000 0.427 639 c N 2.073 120.598 118.600 -0.126 0.000 2.470 639 c HA 0.434 4.989 4.570 -0.024 0.000 0.350 639 c C -0.036 174.001 174.090 -0.087 0.000 1.341 639 c CA -0.276 55.987 56.329 -0.110 0.000 2.440 639 c CB 0.663 43.125 42.510 -0.080 0.000 2.295 639 c HN 0.853 nan 8.230 nan 0.000 0.645 640 E N 0.864 121.019 120.200 -0.074 0.000 2.361 640 E HA 0.458 4.793 4.350 -0.024 0.000 0.270 640 E C -2.750 173.825 176.600 -0.043 0.000 0.911 640 E CA -1.020 55.346 56.400 -0.057 0.000 0.818 640 E CB 0.635 30.300 29.700 -0.059 0.000 1.332 640 E HN 0.384 nan 8.360 nan 0.000 0.402 641 P HA 0.334 nan 4.420 nan 0.000 0.272 641 P C -0.779 176.497 177.300 -0.039 0.000 1.240 641 P CA -0.475 62.605 63.100 -0.034 0.000 0.791 641 P CB 0.787 32.473 31.700 -0.024 0.000 0.978 642 A N 0.965 123.760 122.820 -0.041 0.000 2.466 642 A HA 0.147 4.452 4.320 -0.024 0.000 0.238 642 A C 0.269 177.829 177.584 -0.041 0.000 1.074 642 A CA -0.243 51.766 52.037 -0.046 0.000 0.774 642 A CB -0.361 18.612 19.000 -0.045 0.000 1.015 642 A HN 0.657 nan 8.150 nan 0.000 0.498 643 c N 1.741 120.315 118.600 -0.043 0.000 2.653 643 c HA 0.433 4.988 4.570 -0.024 0.000 0.421 643 c C 1.175 175.235 174.090 -0.050 0.000 1.334 643 c CA -0.214 56.092 56.329 -0.038 0.000 1.885 643 c CB -0.841 41.648 42.510 -0.036 0.000 2.645 643 c HN 0.896 nan 8.230 nan 0.000 0.601 644 R N 1.013 121.487 120.500 -0.044 0.000 2.923 644 R HA 0.435 4.761 4.340 -0.024 0.000 0.252 644 R C -0.172 176.072 176.300 -0.093 0.000 1.130 644 R CA -0.795 55.254 56.100 -0.086 0.000 1.043 644 R CB 0.390 30.655 30.300 -0.058 0.000 1.205 644 R HN 0.848 nan 8.270 nan 0.000 0.495 645 H N 0.162 119.086 119.070 -0.243 0.000 2.591 645 H HA -0.163 4.384 4.556 -0.015 0.000 0.325 645 H C 0.666 175.775 175.328 -0.364 0.000 1.096 645 H CA 0.888 56.674 56.048 -0.436 0.000 1.108 645 H CB -1.213 27.993 29.762 -0.927 0.000 1.590 645 H HN 1.117 nan 8.280 nan 0.000 0.399 646 G N 0.014 108.732 108.800 -0.137 0.000 2.321 646 G HA2 -0.246 3.700 3.960 -0.024 0.000 0.287 646 G HA3 -0.246 3.700 3.960 -0.024 0.000 0.287 646 G C 0.857 175.722 174.900 -0.059 0.000 1.018 646 G CA 0.755 45.809 45.100 -0.077 0.000 0.855 646 G HN 0.976 nan 8.290 nan 0.000 0.507 647 G N -1.403 107.357 108.800 -0.066 0.000 2.390 647 G HA2 0.593 4.538 3.960 -0.024 0.000 0.270 647 G HA3 0.593 4.538 3.960 -0.024 0.000 0.270 647 G C -0.135 174.749 174.900 -0.027 0.000 1.211 647 G CA 0.268 45.344 45.100 -0.041 0.000 0.842 647 G HN 1.303 nan 8.290 nan 0.000 0.519 648 V N 3.835 123.741 119.914 -0.014 0.000 2.378 648 V HA 0.438 4.543 4.120 -0.024 0.000 0.288 648 V C 0.282 176.370 176.094 -0.010 0.000 1.016 648 V CA -1.150 61.146 62.300 -0.007 0.000 0.840 648 V CB 0.612 32.438 31.823 0.006 0.000 0.994 648 V HN 0.963 nan 8.190 nan 0.000 0.431 649 c N 6.356 124.944 118.600 -0.020 0.000 2.637 649 c HA 0.611 5.167 4.570 -0.024 0.000 0.418 649 c C 1.118 175.194 174.090 -0.023 0.000 1.319 649 c CA 0.504 56.811 56.329 -0.036 0.000 1.949 649 c CB 0.129 42.598 42.510 -0.068 0.000 2.639 649 c HN 0.873 nan 8.230 nan 0.000 0.594 650 V N 4.615 124.514 119.914 -0.025 0.000 3.914 650 V HA 0.365 4.471 4.120 -0.024 0.000 0.187 650 V C 1.499 177.583 176.094 -0.017 0.000 1.258 650 V CA 0.931 63.230 62.300 -0.002 0.000 1.298 650 V CB -1.456 30.376 31.823 0.015 0.000 1.453 650 V HN 0.943 nan 8.190 nan 0.000 0.553 651 R N 2.436 122.925 120.500 -0.018 0.000 2.652 651 R HA 0.418 4.743 4.340 -0.024 0.000 0.271 651 R C -2.346 173.918 176.300 -0.060 0.000 1.129 651 R CA -1.306 54.779 56.100 -0.023 0.000 1.200 651 R CB -1.947 28.347 30.300 -0.010 0.000 1.146 651 R HN 0.471 nan 8.270 nan 0.000 0.581 652 P HA -0.040 nan 4.420 nan 0.000 0.250 652 P C -0.972 176.285 177.300 -0.071 0.000 1.198 652 P CA 0.798 63.849 63.100 -0.080 0.000 1.118 652 P CB -0.755 30.916 31.700 -0.049 0.000 1.208 653 N N -0.284 118.361 118.700 -0.090 0.000 2.850 653 N HA -0.192 4.533 4.740 -0.024 0.000 0.249 653 N C -0.567 174.914 175.510 -0.048 0.000 1.060 653 N CA 0.625 53.633 53.050 -0.070 0.000 0.825 653 N CB -1.062 37.391 38.487 -0.057 0.000 1.132 653 N HN 0.345 nan 8.380 nan 0.000 0.564 654 K N 1.231 121.604 120.400 -0.044 0.000 2.231 654 K HA 0.352 4.657 4.320 -0.024 0.000 0.275 654 K C -0.130 176.455 176.600 -0.025 0.000 1.105 654 K CA -0.239 56.032 56.287 -0.027 0.000 0.931 654 K CB 0.490 32.979 32.500 -0.018 0.000 1.296 654 K HN 0.188 nan 8.250 nan 0.000 0.446 655 c N 1.891 120.478 118.600 -0.021 0.000 2.767 655 c HA 0.257 4.812 4.570 -0.024 0.000 0.353 655 c C 0.100 174.187 174.090 -0.006 0.000 1.376 655 c CA -0.432 55.887 56.329 -0.017 0.000 2.284 655 c CB -0.226 42.275 42.510 -0.015 0.000 2.535 655 c HN 0.589 nan 8.230 nan 0.000 0.745 656 L N 1.773 122.995 121.223 -0.002 0.000 2.573 656 L HA 0.343 4.668 4.340 -0.024 0.000 0.260 656 L C -0.758 176.121 176.870 0.016 0.000 0.997 656 L CA 0.087 54.933 54.840 0.009 0.000 0.890 656 L CB 0.469 42.535 42.059 0.010 0.000 1.179 656 L HN 0.849 nan 8.230 nan 0.000 0.439 657 c N 3.062 121.680 118.600 0.030 0.000 2.415 657 c HA 0.426 4.982 4.570 -0.024 0.000 0.369 657 c C 1.153 175.296 174.090 0.088 0.000 1.279 657 c CA -1.039 55.322 56.329 0.053 0.000 1.886 657 c CB 0.113 42.677 42.510 0.090 0.000 2.468 657 c HN 0.695 nan 8.230 nan 0.000 0.553 658 K N 1.089 121.553 120.400 0.107 0.000 2.202 658 K HA 0.108 4.414 4.320 -0.024 0.000 0.238 658 K C 0.413 177.099 176.600 0.143 0.000 1.070 658 K CA -0.293 56.062 56.287 0.113 0.000 0.859 658 K CB 0.244 32.810 32.500 0.110 0.000 1.140 658 K HN 0.502 nan 8.250 nan 0.000 0.515 659 K N -0.015 120.441 120.400 0.093 0.000 2.511 659 K HA -0.056 4.250 4.320 -0.024 0.000 0.280 659 K C 0.589 177.199 176.600 0.017 0.000 1.008 659 K CA 1.538 57.853 56.287 0.047 0.000 1.050 659 K CB -0.114 32.401 32.500 0.024 0.000 0.889 659 K HN 0.699 nan 8.250 nan 0.000 0.484 660 G N 2.259 111.016 108.800 -0.073 0.000 2.232 660 G HA2 -0.244 3.701 3.960 -0.024 0.000 0.226 660 G HA3 -0.244 3.701 3.960 -0.024 0.000 0.226 660 G C -0.640 173.986 174.900 -0.457 0.000 0.996 660 G CA 0.120 45.057 45.100 -0.272 0.000 0.626 660 G HN 0.510 nan 8.290 nan 0.000 0.509 661 Y N -0.275 119.994 120.300 -0.053 0.000 2.524 661 Y HA 0.849 5.389 4.550 -0.017 0.000 0.344 661 Y C 0.491 176.358 175.900 -0.055 0.000 1.012 661 Y CA -0.997 57.053 58.100 -0.082 0.000 1.068 661 Y CB 1.902 40.304 38.460 -0.097 0.000 1.249 661 Y HN 0.188 nan 8.280 nan 0.000 0.468 662 L N 0.821 122.108 121.223 0.107 0.000 2.479 662 L HA 0.895 5.220 4.340 -0.024 0.000 0.255 662 L C -0.272 176.624 176.870 0.044 0.000 1.026 662 L CA -0.879 53.994 54.840 0.054 0.000 0.842 662 L CB 2.806 44.876 42.059 0.018 0.000 1.444 662 L HN 0.839 nan 8.230 nan 0.000 0.409 663 G N 0.775 109.592 108.800 0.029 0.000 2.392 663 G HA2 -0.014 3.932 3.960 -0.024 0.000 0.677 663 G HA3 -0.014 3.932 3.960 -0.024 0.000 0.677 663 G C -2.838 172.072 174.900 0.017 0.000 1.334 663 G CA -0.599 44.513 45.100 0.021 0.000 0.961 663 G HN 0.417 nan 8.290 nan 0.000 0.616 664 P HA 0.028 nan 4.420 nan 0.000 0.217 664 P C 1.099 178.401 177.300 0.003 0.000 1.150 664 P CA 1.429 64.532 63.100 0.004 0.000 0.832 664 P CB 0.166 31.867 31.700 0.001 0.000 0.787 665 Q N -2.063 117.743 119.800 0.010 0.000 2.141 665 Q HA 0.264 4.590 4.340 -0.024 0.000 0.248 665 Q C -0.337 175.680 176.000 0.027 0.000 0.834 665 Q CA -0.089 55.720 55.803 0.010 0.000 1.096 665 Q CB -0.535 28.208 28.738 0.007 0.000 1.189 665 Q HN 0.124 nan 8.270 nan 0.000 0.471 666 c N 0.000 118.616 118.600 0.027 0.000 2.653 666 c HA 0.000 4.555 4.570 -0.024 0.000 0.325 666 c CA 0.000 56.344 56.329 0.026 0.000 1.963 666 c CB 0.000 42.492 42.510 -0.029 0.000 2.134 666 c HN 0.000 nan 8.230 nan 0.000 0.568