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 3ho3_1_A DATA FIRST_RESID 214 DATA SEQUENCE HNcFcIQEVV SGLRQPVGAL HSGDGSQRLF ILEKEGYVKI LTPEGEIFKE DATA SEQUENCE PYLDIHKLVQ SGIKGGDERG LLSLAFHPNY KKNGKLYVSY TTNQERWAIG DATA SEQUENCE PHDHILRVVE YTVSRKNPHQ VDLRTARVFL EVAELHRKHL GGQLLFGPDG DATA SEQUENCE FLYIILGDGM ITLDDMEEMD GLSDFTGSVL RLDVDTDMcN VPYSIPRSNP DATA SEQUENCE HFNSTNQPPE VFAHGLHDPG RcAVDRHPTD ININLTILcS DSNGKNRSSA DATA SEQUENCE RILQIIKGKD YESEPSLLEF KPFSNGPLVG GFVYRGcQSE RLYGSYVFGD DATA SEQUENCE RNGNFLTLXX XXXXXXXQEK PLcLGTSGSc RGYFSGHILG FGEDELGEVY DATA SEQUENCE ILSSSKXXXX XHNGKLYKIV DPKRPLMPEE cRATVQPAQT LTSEcSRLcR DATA SEQUENCE NGYcTPTGKc ccSPGWEGDF cRTAKcEPAc RHGGVcVRPN KcLcKKGYLG DATA SEQUENCE PQcEHH 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 214 H HA 0.000 nan 4.556 nan 0.000 0.296 214 H C 0.000 175.305 175.328 -0.038 0.000 0.993 214 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 214 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 215 N N 1.157 119.808 118.700 -0.082 0.000 2.589 215 N HA 0.299 5.039 4.740 -0.001 0.000 0.232 215 N C -0.923 174.553 175.510 -0.057 0.000 1.015 215 N CA 0.002 52.983 53.050 -0.116 0.000 0.931 215 N CB 0.509 38.872 38.487 -0.207 0.000 1.150 215 N HN 0.311 nan 8.380 nan 0.000 0.512 216 c N 1.104 119.647 118.600 -0.096 0.000 2.547 216 c HA 0.604 5.174 4.570 -0.001 0.000 0.411 216 c C 0.609 174.534 174.090 -0.276 0.000 1.424 216 c CA -0.555 55.738 56.329 -0.060 0.000 1.848 216 c CB 0.441 42.971 42.510 0.032 0.000 2.062 216 c HN 0.519 nan 8.230 nan 0.000 0.504 217 F N -0.706 119.220 119.950 -0.039 0.000 2.611 217 F HA 0.626 5.152 4.527 -0.002 0.000 0.374 217 F C 0.185 175.934 175.800 -0.085 0.000 1.110 217 F CA -0.397 57.556 58.000 -0.079 0.000 1.090 217 F CB 0.792 39.720 39.000 -0.119 0.000 1.388 217 F HN 0.374 nan 8.300 nan 0.000 0.501 218 c N 1.588 120.268 118.600 0.134 0.000 2.535 218 c HA 0.626 5.195 4.570 -0.001 0.000 0.319 218 c C -0.513 173.569 174.090 -0.013 0.000 1.171 218 c CA -1.093 55.247 56.329 0.019 0.000 1.394 218 c CB 0.632 43.138 42.510 -0.006 0.000 1.990 218 c HN 0.577 nan 8.230 nan 0.000 0.466 219 I N 1.305 121.847 120.570 -0.047 0.000 2.353 219 I HA 0.719 4.888 4.170 -0.001 0.000 0.293 219 I C -0.502 175.662 176.117 0.078 0.000 0.992 219 I CA 0.022 61.304 61.300 -0.030 0.000 1.268 219 I CB 1.031 38.937 38.000 -0.157 0.000 1.387 219 I HN 0.601 nan 8.210 nan 0.000 0.478 220 Q N 4.718 124.619 119.800 0.169 0.000 2.310 220 Q HA 0.289 4.628 4.340 -0.001 0.000 0.270 220 Q C -0.957 175.151 176.000 0.181 0.000 1.025 220 Q CA -0.458 55.434 55.803 0.148 0.000 0.772 220 Q CB 1.647 30.407 28.738 0.038 0.000 1.253 220 Q HN 0.758 nan 8.270 nan 0.000 0.450 221 E N 3.460 123.721 120.200 0.101 0.000 2.265 221 E HA 0.086 4.436 4.350 -0.001 0.000 0.272 221 E C -0.205 176.302 176.600 -0.156 0.000 1.067 221 E CA -0.073 56.165 56.400 -0.270 0.000 0.900 221 E CB 0.661 30.212 29.700 -0.247 0.000 1.017 221 E HN 0.672 nan 8.360 nan 0.000 0.431 222 V N 4.784 124.601 119.914 -0.163 0.000 2.436 222 V HA 0.073 4.193 4.120 -0.001 0.000 0.240 222 V C 0.558 176.588 176.094 -0.105 0.000 1.040 222 V CA 0.357 62.615 62.300 -0.069 0.000 1.052 222 V CB 0.670 32.512 31.823 0.032 0.000 0.707 222 V HN 0.513 nan 8.190 nan 0.000 0.469 223 V N -0.585 119.242 119.914 -0.145 0.000 3.178 223 V HA 0.691 4.810 4.120 -0.001 0.000 0.302 223 V C -0.951 175.055 176.094 -0.147 0.000 1.262 223 V CA 0.185 62.406 62.300 -0.132 0.000 1.030 223 V CB 2.689 34.445 31.823 -0.112 0.000 1.074 223 V HN 0.542 nan 8.190 nan 0.000 0.438 224 S N 2.048 117.679 115.700 -0.114 0.000 2.745 224 S HA 0.879 5.348 4.470 -0.001 0.000 0.306 224 S C 0.462 175.021 174.600 -0.068 0.000 1.137 224 S CA -0.050 58.095 58.200 -0.090 0.000 0.900 224 S CB 1.606 64.759 63.200 -0.079 0.000 1.176 224 S HN 2.670 nan 8.310 nan 0.000 0.520 225 G N 0.071 108.845 108.800 -0.042 0.000 2.248 225 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.263 225 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.263 225 G C -0.525 174.400 174.900 0.043 0.000 1.082 225 G CA 0.190 45.262 45.100 -0.046 0.000 0.863 225 G HN 0.765 nan 8.290 nan 0.000 0.495 226 L N -0.773 120.494 121.223 0.074 0.000 2.331 226 L HA 0.629 4.968 4.340 -0.001 0.000 0.275 226 L C 1.089 178.009 176.870 0.084 0.000 1.022 226 L CA -1.197 53.683 54.840 0.067 0.000 0.812 226 L CB 1.367 43.438 42.059 0.019 0.000 1.257 226 L HN 0.165 nan 8.230 nan 0.000 0.435 227 R N 3.072 123.582 120.500 0.016 0.000 2.870 227 R HA 0.203 4.543 4.340 -0.001 0.000 0.254 227 R C -0.921 175.390 176.300 0.019 0.000 1.392 227 R CA -0.561 55.511 56.100 -0.046 0.000 1.322 227 R CB 0.188 30.410 30.300 -0.130 0.000 1.205 227 R HN 0.476 nan 8.270 nan 0.000 0.597 228 Q N 0.669 120.486 119.800 0.029 0.000 2.432 228 Q HA -0.097 4.242 4.340 -0.001 0.000 0.349 228 Q C -2.402 173.625 176.000 0.044 0.000 1.441 228 Q CA 0.359 56.186 55.803 0.040 0.000 0.926 228 Q CB -1.022 27.742 28.738 0.043 0.000 1.124 228 Q HN 0.500 nan 8.270 nan 0.000 0.331 229 P HA 0.163 nan 4.420 nan 0.000 0.282 229 P C 0.551 177.860 177.300 0.014 0.000 1.262 229 P CA -0.236 62.881 63.100 0.027 0.000 0.773 229 P CB 1.222 32.931 31.700 0.015 0.000 0.879 230 V N 2.589 122.517 119.914 0.023 0.000 3.125 230 V HA 0.338 4.458 4.120 -0.001 0.000 0.249 230 V C 1.173 177.271 176.094 0.007 0.000 1.113 230 V CA 1.655 63.963 62.300 0.014 0.000 1.106 230 V CB -0.090 31.752 31.823 0.032 0.000 0.768 230 V HN 0.915 nan 8.190 nan 0.000 0.468 231 G N -1.225 107.588 108.800 0.021 0.000 2.356 231 G HA2 0.666 4.626 3.960 -0.001 0.000 0.294 231 G HA3 0.666 4.626 3.960 -0.001 0.000 0.294 231 G C -1.832 173.093 174.900 0.042 0.000 1.423 231 G CA 0.120 45.242 45.100 0.037 0.000 0.806 231 G HN 0.554 nan 8.290 nan 0.000 0.527 232 A N -0.461 122.388 122.820 0.049 0.000 2.520 232 A HA 0.999 5.319 4.320 -0.001 0.000 0.298 232 A C -0.796 176.833 177.584 0.074 0.000 1.051 232 A CA -0.036 52.023 52.037 0.037 0.000 0.690 232 A CB 1.543 20.503 19.000 -0.067 0.000 1.281 232 A HN 2.369 nan 8.150 nan 0.000 0.402 233 L N 0.171 121.477 121.223 0.138 0.000 2.671 233 L HA 0.788 5.127 4.340 -0.001 0.000 0.259 233 L C -0.678 176.373 176.870 0.301 0.000 1.021 233 L CA -1.038 53.915 54.840 0.187 0.000 0.871 233 L CB 1.885 44.023 42.059 0.131 0.000 1.472 233 L HN 0.981 nan 8.230 nan 0.000 0.410 234 H N -0.232 118.936 119.070 0.164 0.000 2.559 234 H HA 0.434 4.989 4.556 -0.001 0.000 0.343 234 H C -0.018 175.247 175.328 -0.104 0.000 1.209 234 H CA -0.246 55.868 56.048 0.110 0.000 1.287 234 H CB 1.842 31.624 29.762 0.034 0.000 1.650 234 H HN 0.773 nan 8.280 nan 0.000 0.567 235 S N -0.041 115.401 115.700 -0.431 0.000 2.517 235 S HA 0.125 4.594 4.470 -0.001 0.000 0.214 235 S C 1.311 175.621 174.600 -0.482 0.000 0.991 235 S CA 0.458 57.965 58.200 -1.155 0.000 0.906 235 S CB -0.885 61.488 63.200 -1.378 0.000 0.789 235 S HN 1.216 nan 8.310 nan 0.000 0.513 236 G N 2.824 111.597 108.800 -0.045 0.000 2.314 236 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.292 236 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.292 236 G C -0.113 174.836 174.900 0.081 0.000 1.059 236 G CA 0.462 45.632 45.100 0.117 0.000 0.982 236 G HN 0.794 nan 8.290 nan 0.000 0.505 237 D N -1.778 118.670 120.400 0.080 0.000 2.692 237 D HA 0.407 5.047 4.640 -0.001 0.000 0.290 237 D C 1.521 177.862 176.300 0.067 0.000 1.455 237 D CA 0.342 54.397 54.000 0.092 0.000 0.796 237 D CB -0.249 40.648 40.800 0.162 0.000 1.131 237 D HN 1.447 nan 8.370 nan 0.000 0.467 238 G N 1.275 110.110 108.800 0.058 0.000 2.498 238 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.229 238 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.229 238 G C 0.545 175.465 174.900 0.032 0.000 1.156 238 G CA 0.399 45.521 45.100 0.038 0.000 0.680 238 G HN 0.958 nan 8.290 nan 0.000 0.512 239 S N 0.642 116.367 115.700 0.042 0.000 2.562 239 S HA 0.525 4.995 4.470 -0.001 0.000 0.281 239 S C 0.328 174.946 174.600 0.029 0.000 1.333 239 S CA 0.409 58.632 58.200 0.039 0.000 1.052 239 S CB 1.455 64.687 63.200 0.053 0.000 0.884 239 S HN 0.573 nan 8.310 nan 0.000 0.506 240 Q N 1.079 120.885 119.800 0.010 0.000 2.640 240 Q HA 0.250 4.590 4.340 -0.001 0.000 0.389 240 Q C -0.611 175.368 176.000 -0.034 0.000 1.012 240 Q CA -0.247 55.551 55.803 -0.009 0.000 1.060 240 Q CB 0.260 28.986 28.738 -0.020 0.000 1.332 240 Q HN 0.509 nan 8.270 nan 0.000 0.418 241 R N 0.778 121.253 120.500 -0.042 0.000 2.490 241 R HA 0.308 4.647 4.340 -0.001 0.000 0.280 241 R C -0.734 175.472 176.300 -0.155 0.000 1.077 241 R CA -0.276 55.721 56.100 -0.172 0.000 1.065 241 R CB 0.510 30.611 30.300 -0.332 0.000 1.003 241 R HN 0.153 nan 8.270 nan 0.000 0.470 242 L N 4.089 125.160 121.223 -0.253 0.000 2.316 242 L HA 0.445 4.785 4.340 -0.001 0.000 0.280 242 L C -1.473 175.270 176.870 -0.213 0.000 1.006 242 L CA -0.184 54.562 54.840 -0.157 0.000 0.836 242 L CB 0.593 42.513 42.059 -0.232 0.000 1.221 242 L HN 0.438 nan 8.230 nan 0.000 0.418 243 F N 6.197 126.120 119.950 -0.044 0.000 2.413 243 F HA 0.432 4.959 4.527 -0.000 0.000 0.359 243 F C 0.302 176.103 175.800 0.002 0.000 1.122 243 F CA -0.181 57.817 58.000 -0.003 0.000 1.160 243 F CB 0.476 39.524 39.000 0.081 0.000 1.146 243 F HN 0.272 nan 8.300 nan 0.000 0.514 244 I N 5.039 125.674 120.570 0.109 0.000 2.336 244 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 244 I C -0.499 175.686 176.117 0.112 0.000 0.991 244 I CA -0.561 60.779 61.300 0.066 0.000 1.227 244 I CB 1.084 39.081 38.000 -0.005 0.000 1.366 244 I HN 0.329 nan 8.210 nan 0.000 0.466 245 L N 6.227 127.508 121.223 0.097 0.000 2.275 245 L HA 0.501 4.841 4.340 -0.001 0.000 0.288 245 L C -0.183 176.743 176.870 0.093 0.000 1.046 245 L CA -0.594 54.308 54.840 0.104 0.000 0.805 245 L CB 0.765 42.871 42.059 0.078 0.000 1.193 245 L HN 0.577 nan 8.230 nan 0.000 0.426 246 E N 2.095 122.374 120.200 0.131 0.000 2.175 246 E HA 0.148 4.498 4.350 -0.001 0.000 0.278 246 E C 0.254 176.935 176.600 0.135 0.000 0.969 246 E CA -0.529 55.955 56.400 0.140 0.000 0.796 246 E CB 2.486 32.301 29.700 0.192 0.000 1.104 246 E HN 0.437 nan 8.360 nan 0.000 0.395 247 K N 2.627 123.084 120.400 0.096 0.000 2.160 247 K HA -0.221 4.099 4.320 -0.001 0.000 0.206 247 K C 0.864 177.501 176.600 0.061 0.000 1.047 247 K CA 1.415 57.743 56.287 0.067 0.000 0.930 247 K CB 0.187 32.718 32.500 0.052 0.000 0.720 247 K HN 0.510 nan 8.250 nan 0.000 0.450 248 E N -0.994 119.273 120.200 0.111 0.000 2.478 248 E HA -0.052 4.298 4.350 -0.001 0.000 0.198 248 E C 0.464 177.024 176.600 -0.067 0.000 1.046 248 E CA 0.531 56.979 56.400 0.080 0.000 0.870 248 E CB 0.171 30.014 29.700 0.239 0.000 0.818 248 E HN 0.574 nan 8.360 nan 0.000 0.527 249 G N 0.727 109.481 108.800 -0.078 0.000 2.237 249 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.153 249 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.153 249 G C -0.677 174.028 174.900 -0.326 0.000 1.039 249 G CA -0.593 44.379 45.100 -0.213 0.000 0.719 249 G HN 0.169 nan 8.290 nan 0.000 0.491 250 Y N -1.136 119.172 120.300 0.013 0.000 2.429 250 Y HA 0.648 5.199 4.550 0.002 0.000 0.342 250 Y C 0.338 176.263 175.900 0.041 0.000 1.004 250 Y CA -1.256 56.853 58.100 0.014 0.000 1.075 250 Y CB 2.537 41.006 38.460 0.015 0.000 1.214 250 Y HN 0.117 nan 8.280 nan 0.000 0.455 251 V N 3.445 123.509 119.914 0.250 0.000 2.487 251 V HA 0.437 4.556 4.120 -0.001 0.000 0.298 251 V C -0.668 175.603 176.094 0.295 0.000 1.028 251 V CA -1.299 61.166 62.300 0.275 0.000 0.860 251 V CB 1.591 33.630 31.823 0.359 0.000 0.991 251 V HN 0.659 nan 8.190 nan 0.000 0.427 252 K N 4.621 125.146 120.400 0.209 0.000 2.270 252 K HA 0.664 4.983 4.320 -0.001 0.000 0.255 252 K C -1.003 175.616 176.600 0.032 0.000 0.936 252 K CA -0.650 55.713 56.287 0.127 0.000 0.809 252 K CB 2.593 35.123 32.500 0.050 0.000 1.131 252 K HN 0.526 nan 8.250 nan 0.000 0.427 253 I N 3.315 123.880 120.570 -0.008 0.000 2.428 253 I HA 0.130 4.299 4.170 -0.001 0.000 0.289 253 I C -0.550 175.448 176.117 -0.199 0.000 1.019 253 I CA -0.765 60.404 61.300 -0.217 0.000 1.351 253 I CB 0.782 38.742 38.000 -0.068 0.000 1.412 253 I HN 0.277 nan 8.210 nan 0.000 0.513 254 L N 7.164 128.218 121.223 -0.282 0.000 2.294 254 L HA 0.342 4.682 4.340 -0.001 0.000 0.283 254 L C 0.325 177.035 176.870 -0.266 0.000 1.015 254 L CA -0.065 54.618 54.840 -0.261 0.000 0.831 254 L CB 1.306 43.233 42.059 -0.219 0.000 1.217 254 L HN 0.670 nan 8.230 nan 0.000 0.420 255 T N 4.447 118.808 114.554 -0.321 0.000 2.930 255 T HA 0.242 4.591 4.350 -0.001 0.000 0.306 255 T C -1.451 173.145 174.700 -0.173 0.000 1.045 255 T CA -0.868 61.080 62.100 -0.254 0.000 1.134 255 T CB 0.832 69.476 68.868 -0.374 0.000 0.961 255 T HN 0.646 nan 8.240 nan 0.000 0.545 256 P HA -0.077 nan 4.420 nan 0.000 0.223 256 P C 1.014 178.270 177.300 -0.073 0.000 1.144 256 P CA 0.917 63.974 63.100 -0.072 0.000 0.783 256 P CB 0.222 31.897 31.700 -0.042 0.000 0.771 257 E N 0.431 120.573 120.200 -0.097 0.000 2.107 257 E HA 0.036 4.386 4.350 -0.001 0.000 0.191 257 E C 1.281 177.818 176.600 -0.106 0.000 0.982 257 E CA 1.531 57.875 56.400 -0.093 0.000 0.809 257 E CB -0.629 29.010 29.700 -0.101 0.000 0.756 257 E HN 0.227 nan 8.360 nan 0.000 0.459 258 G N 0.335 109.047 108.800 -0.146 0.000 2.157 258 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.114 258 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.114 258 G C -0.660 174.132 174.900 -0.181 0.000 1.041 258 G CA -0.094 44.921 45.100 -0.142 0.000 0.714 258 G HN 0.259 nan 8.290 nan 0.000 0.492 259 E N 0.168 120.208 120.200 -0.265 0.000 2.222 259 E HA 0.656 5.005 4.350 -0.001 0.000 0.272 259 E C 0.001 176.392 176.600 -0.348 0.000 0.982 259 E CA -1.069 55.144 56.400 -0.311 0.000 0.842 259 E CB 1.693 31.145 29.700 -0.414 0.000 1.144 259 E HN 0.093 nan 8.360 nan 0.000 0.397 260 I N 2.686 123.101 120.570 -0.257 0.000 2.307 260 I HA 0.191 4.361 4.170 -0.001 0.000 0.287 260 I C -0.160 175.870 176.117 -0.144 0.000 1.054 260 I CA -0.484 60.699 61.300 -0.195 0.000 1.218 260 I CB -0.646 37.285 38.000 -0.114 0.000 1.398 260 I HN 0.505 nan 8.210 nan 0.000 0.475 261 F N 5.295 125.186 119.950 -0.099 0.000 2.623 261 F HA -0.140 4.387 4.527 -0.001 0.000 0.386 261 F C 1.894 177.657 175.800 -0.061 0.000 1.068 261 F CA 0.441 58.386 58.000 -0.091 0.000 1.265 261 F CB 0.705 39.644 39.000 -0.102 0.000 1.026 261 F HN 0.551 nan 8.300 nan 0.000 0.568 262 K N 2.090 122.592 120.400 0.169 0.000 2.000 262 K HA -0.246 4.073 4.320 -0.001 0.000 0.218 262 K C 0.503 177.140 176.600 0.062 0.000 1.053 262 K CA 1.581 57.910 56.287 0.071 0.000 0.946 262 K CB -0.078 32.451 32.500 0.049 0.000 0.723 262 K HN 0.553 nan 8.250 nan 0.000 0.446 263 E N 1.262 121.503 120.200 0.069 0.000 2.344 263 E HA 0.100 4.449 4.350 -0.001 0.000 0.270 263 E C -2.476 174.182 176.600 0.096 0.000 1.021 263 E CA -2.034 54.398 56.400 0.053 0.000 0.887 263 E CB 1.083 30.794 29.700 0.018 0.000 0.997 263 E HN 0.102 nan 8.360 nan 0.000 0.429 264 P HA 0.019 nan 4.420 nan 0.000 0.274 264 P C -0.364 177.057 177.300 0.203 0.000 1.231 264 P CA -0.147 63.051 63.100 0.163 0.000 0.790 264 P CB 0.425 32.237 31.700 0.185 0.000 0.951 265 Y N 2.659 123.045 120.300 0.142 0.000 2.181 265 Y HA 0.044 4.593 4.550 -0.002 0.000 0.288 265 Y C 0.371 176.337 175.900 0.109 0.000 1.146 265 Y CA 1.508 59.717 58.100 0.182 0.000 1.164 265 Y CB 0.162 38.828 38.460 0.344 0.000 0.982 265 Y HN 0.190 nan 8.280 nan 0.000 0.515 266 L N 0.990 122.245 121.223 0.053 0.000 2.436 266 L HA 0.284 4.624 4.340 -0.001 0.000 0.268 266 L C -1.709 175.129 176.870 -0.053 0.000 0.974 266 L CA -0.571 54.181 54.840 -0.147 0.000 0.826 266 L CB 1.759 43.691 42.059 -0.212 0.000 1.291 266 L HN -0.046 nan 8.230 nan 0.000 0.406 267 D N 4.943 125.270 120.400 -0.122 0.000 2.443 267 D HA 0.250 4.890 4.640 -0.001 0.000 0.281 267 D C 0.050 176.231 176.300 -0.198 0.000 1.210 267 D CA -0.297 53.628 54.000 -0.125 0.000 0.875 267 D CB 0.454 41.247 40.800 -0.011 0.000 1.125 267 D HN 0.456 nan 8.370 nan 0.000 0.503 268 I N -0.136 120.266 120.570 -0.279 0.000 2.664 268 I HA 0.242 4.411 4.170 -0.001 0.000 0.291 268 I C 1.473 177.433 176.117 -0.262 0.000 1.120 268 I CA -0.632 60.498 61.300 -0.285 0.000 1.503 268 I CB -0.002 37.746 38.000 -0.420 0.000 1.506 268 I HN 0.253 nan 8.210 nan 0.000 0.621 269 H N 3.296 122.154 119.070 -0.352 0.000 2.253 269 H HA -0.133 4.423 4.556 -0.001 0.000 0.296 269 H C 1.563 176.760 175.328 -0.217 0.000 1.067 269 H CA 1.935 57.766 56.048 -0.362 0.000 1.245 269 H CB 0.342 29.934 29.762 -0.282 0.000 1.364 269 H HN 0.477 nan 8.280 nan 0.000 0.494 270 K N 0.419 120.730 120.400 -0.148 0.000 2.362 270 K HA -0.079 4.241 4.320 -0.001 0.000 0.200 270 K C 2.243 178.768 176.600 -0.126 0.000 1.046 270 K CA 0.453 56.642 56.287 -0.162 0.000 0.952 270 K CB 0.119 32.580 32.500 -0.065 0.000 0.753 270 K HN 0.333 nan 8.250 nan 0.000 0.466 271 L N 0.602 121.748 121.223 -0.129 0.000 2.240 271 L HA -0.011 4.328 4.340 -0.001 0.000 0.211 271 L C 0.975 177.828 176.870 -0.029 0.000 1.106 271 L CA 0.199 54.993 54.840 -0.075 0.000 0.793 271 L CB 0.199 42.176 42.059 -0.137 0.000 0.927 271 L HN -0.009 nan 8.230 nan 0.000 0.446 272 V N -0.767 119.083 119.914 -0.106 0.000 2.483 272 V HA 0.354 4.474 4.120 -0.001 0.000 0.295 272 V C -0.503 175.538 176.094 -0.088 0.000 1.035 272 V CA -0.596 61.680 62.300 -0.040 0.000 0.896 272 V CB 1.746 33.544 31.823 -0.041 0.000 0.986 272 V HN 0.174 nan 8.190 nan 0.000 0.447 273 Q N 4.424 124.185 119.800 -0.064 0.000 2.456 273 Q HA 0.467 4.806 4.340 -0.001 0.000 0.234 273 Q C 0.133 176.089 176.000 -0.074 0.000 1.061 273 Q CA 0.051 55.808 55.803 -0.076 0.000 0.896 273 Q CB 0.846 29.546 28.738 -0.063 0.000 1.233 273 Q HN 1.165 nan 8.270 nan 0.000 0.506 274 S N 1.923 117.585 115.700 -0.063 0.000 2.632 274 S HA 0.636 5.105 4.470 -0.001 0.000 0.267 274 S C 0.521 175.107 174.600 -0.024 0.000 1.276 274 S CA -0.386 57.791 58.200 -0.038 0.000 0.998 274 S CB 1.121 64.310 63.200 -0.019 0.000 0.953 274 S HN 0.676 nan 8.310 nan 0.000 0.547 275 G N 0.759 109.555 108.800 -0.008 0.000 2.378 275 G HA2 0.405 4.364 3.960 -0.001 0.000 0.255 275 G HA3 0.405 4.364 3.960 -0.001 0.000 0.255 275 G C 0.617 175.524 174.900 0.012 0.000 1.270 275 G CA -0.685 44.418 45.100 0.006 0.000 0.876 275 G HN 0.743 nan 8.290 nan 0.000 0.521 276 I N 1.069 121.647 120.570 0.013 0.000 2.146 276 I HA 0.152 4.322 4.170 -0.001 0.000 0.231 276 I C 0.977 177.108 176.117 0.024 0.000 1.063 276 I CA 1.132 62.442 61.300 0.016 0.000 1.340 276 I CB -0.180 37.828 38.000 0.013 0.000 1.100 276 I HN 0.283 nan 8.210 nan 0.000 0.403 277 K N -0.720 119.696 120.400 0.027 0.000 2.546 277 K HA 0.559 4.878 4.320 -0.001 0.000 0.264 277 K C -0.452 176.167 176.600 0.032 0.000 0.937 277 K CA 0.065 56.372 56.287 0.034 0.000 0.833 277 K CB 2.547 35.067 32.500 0.034 0.000 1.378 277 K HN 0.483 nan 8.250 nan 0.000 0.432 278 G N 0.476 109.297 108.800 0.034 0.000 2.545 278 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.211 278 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.211 278 G C 0.080 174.992 174.900 0.021 0.000 1.167 278 G CA -0.325 44.791 45.100 0.025 0.000 1.151 278 G HN 0.802 nan 8.290 nan 0.000 0.581 279 G N 0.680 109.493 108.800 0.022 0.000 3.678 279 G HA2 0.458 4.418 3.960 -0.001 0.000 0.287 279 G HA3 0.458 4.418 3.960 -0.001 0.000 0.287 279 G C 0.067 174.992 174.900 0.042 0.000 1.280 279 G CA 0.955 46.071 45.100 0.027 0.000 1.118 279 G HN 0.604 nan 8.290 nan 0.000 0.563 280 D N 0.086 120.510 120.400 0.040 0.000 2.398 280 D HA 0.241 4.881 4.640 -0.001 0.000 0.247 280 D C 0.356 176.684 176.300 0.048 0.000 1.227 280 D CA -0.014 54.013 54.000 0.046 0.000 0.980 280 D CB 1.148 41.969 40.800 0.035 0.000 1.106 280 D HN 0.246 nan 8.370 nan 0.000 0.493 281 E N 0.024 120.253 120.200 0.049 0.000 3.042 281 E HA 0.047 4.397 4.350 -0.001 0.000 0.144 281 E C 0.441 177.059 176.600 0.029 0.000 0.893 281 E CA -0.014 56.416 56.400 0.050 0.000 1.422 281 E CB 0.390 30.137 29.700 0.078 0.000 0.997 281 E HN 0.206 nan 8.360 nan 0.000 0.420 282 R N -0.545 119.953 120.500 -0.002 0.000 2.362 282 R HA 0.220 4.559 4.340 -0.001 0.000 0.227 282 R C 1.125 177.374 176.300 -0.084 0.000 0.905 282 R CA 0.618 56.672 56.100 -0.077 0.000 1.067 282 R CB 0.511 30.762 30.300 -0.082 0.000 1.078 282 R HN 0.166 nan 8.270 nan 0.000 0.516 283 G N 0.732 109.516 108.800 -0.026 0.000 2.608 283 G HA2 0.041 4.001 3.960 -0.001 0.000 0.212 283 G HA3 0.041 4.001 3.960 -0.001 0.000 0.212 283 G C -0.609 174.304 174.900 0.021 0.000 1.572 283 G CA -0.492 44.603 45.100 -0.008 0.000 1.064 283 G HN 0.151 nan 8.290 nan 0.000 0.556 284 L N -0.019 121.227 121.223 0.039 0.000 2.349 284 L HA 0.466 4.805 4.340 -0.001 0.000 0.275 284 L C 0.664 177.571 176.870 0.062 0.000 1.115 284 L CA 0.112 54.995 54.840 0.072 0.000 0.820 284 L CB 1.055 43.139 42.059 0.040 0.000 1.135 284 L HN 0.428 nan 8.230 nan 0.000 0.445 285 L N 2.237 123.504 121.223 0.072 0.000 2.435 285 L HA 0.408 4.747 4.340 -0.001 0.000 0.195 285 L C 0.799 177.695 176.870 0.045 0.000 1.072 285 L CA 0.250 55.122 54.840 0.053 0.000 0.833 285 L CB -0.193 41.896 42.059 0.050 0.000 1.081 285 L HN 0.691 nan 8.230 nan 0.000 0.485 286 S N -0.865 114.859 115.700 0.040 0.000 2.607 286 S HA 0.718 5.187 4.470 -0.001 0.000 0.273 286 S C -1.810 172.787 174.600 -0.005 0.000 1.148 286 S CA -0.523 57.687 58.200 0.017 0.000 0.833 286 S CB 1.921 65.126 63.200 0.008 0.000 1.130 286 S HN 0.110 nan 8.310 nan 0.000 0.470 287 L N 1.934 123.127 121.223 -0.051 0.000 2.482 287 L HA 0.900 5.240 4.340 -0.001 0.000 0.263 287 L C -1.345 175.415 176.870 -0.183 0.000 0.957 287 L CA -0.391 54.365 54.840 -0.139 0.000 0.836 287 L CB 1.825 43.752 42.059 -0.220 0.000 1.324 287 L HN 0.865 nan 8.230 nan 0.000 0.406 288 A N 3.702 126.414 122.820 -0.181 0.000 2.408 288 A HA 0.707 5.026 4.320 -0.001 0.000 0.295 288 A C -1.527 176.057 177.584 0.000 0.000 1.040 288 A CA -0.360 51.638 52.037 -0.064 0.000 0.707 288 A CB 0.883 19.904 19.000 0.035 0.000 1.235 288 A HN 0.528 nan 8.150 nan 0.000 0.418 289 F N 1.037 121.055 119.950 0.115 0.000 2.384 289 F HA 0.338 4.864 4.527 -0.002 0.000 0.338 289 F C 1.073 176.975 175.800 0.170 0.000 1.103 289 F CA 0.156 58.200 58.000 0.073 0.000 1.157 289 F CB 0.898 39.717 39.000 -0.300 0.000 1.167 289 F HN 0.768 nan 8.300 nan 0.000 0.529 290 H N 4.471 123.735 119.070 0.322 0.000 2.972 290 H HA 0.055 4.611 4.556 -0.001 0.000 0.343 290 H C -1.713 173.510 175.328 -0.176 0.000 1.054 290 H CA -0.907 55.056 56.048 -0.141 0.000 1.412 290 H CB 0.901 30.737 29.762 0.124 0.000 1.385 290 H HN 0.277 nan 8.280 nan 0.000 0.600 291 P HA -0.164 nan 4.420 nan 0.000 0.218 291 P C 0.418 177.711 177.300 -0.011 0.000 1.146 291 P CA 1.428 64.343 63.100 -0.307 0.000 0.813 291 P CB 0.248 31.688 31.700 -0.434 0.000 0.778 292 N N -2.106 116.736 118.700 0.236 0.000 2.321 292 N HA -0.004 4.735 4.740 -0.001 0.000 0.242 292 N C 0.964 176.596 175.510 0.204 0.000 1.141 292 N CA -0.478 52.712 53.050 0.233 0.000 0.864 292 N CB -0.853 37.766 38.487 0.220 0.000 1.100 292 N HN 0.002 nan 8.380 nan 0.000 0.510 293 Y N 1.277 121.655 120.300 0.130 0.000 2.173 293 Y HA -0.322 4.227 4.550 -0.000 0.000 0.282 293 Y C 2.107 178.028 175.900 0.035 0.000 1.192 293 Y CA 2.010 60.167 58.100 0.095 0.000 1.176 293 Y CB 0.103 38.610 38.460 0.078 0.000 0.969 293 Y HN 0.068 nan 8.280 nan 0.000 0.519 294 K N 0.105 120.519 120.400 0.023 0.000 2.281 294 K HA -0.192 4.127 4.320 -0.001 0.000 0.203 294 K C 1.581 178.105 176.600 -0.126 0.000 1.046 294 K CA 1.787 58.037 56.287 -0.061 0.000 0.938 294 K CB -0.034 32.486 32.500 0.034 0.000 0.737 294 K HN 0.408 nan 8.250 nan 0.000 0.458 295 K N -0.777 119.565 120.400 -0.097 0.000 2.365 295 K HA 0.020 4.340 4.320 -0.001 0.000 0.195 295 K C 0.933 177.466 176.600 -0.112 0.000 1.079 295 K CA 0.651 56.888 56.287 -0.083 0.000 0.979 295 K CB 0.422 32.903 32.500 -0.032 0.000 0.929 295 K HN 0.185 nan 8.250 nan 0.000 0.523 296 N N -0.369 118.246 118.700 -0.142 0.000 2.171 296 N HA 0.038 4.777 4.740 -0.001 0.000 0.212 296 N C 0.697 176.108 175.510 -0.166 0.000 1.184 296 N CA 0.387 53.355 53.050 -0.136 0.000 0.888 296 N CB 0.531 38.931 38.487 -0.146 0.000 1.038 296 N HN 0.066 nan 8.380 nan 0.000 0.517 297 G N 1.067 109.649 108.800 -0.364 0.000 2.421 297 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.300 297 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.300 297 G C -0.593 174.328 174.900 0.034 0.000 0.974 297 G CA 0.380 45.193 45.100 -0.477 0.000 1.062 297 G HN 0.441 nan 8.290 nan 0.000 0.514 298 K N -0.281 120.258 120.400 0.231 0.000 2.293 298 K HA 0.529 4.848 4.320 -0.001 0.000 0.267 298 K C -0.016 176.735 176.600 0.252 0.000 1.010 298 K CA -0.754 55.639 56.287 0.176 0.000 0.875 298 K CB 1.468 34.007 32.500 0.065 0.000 1.106 298 K HN 0.106 nan 8.250 nan 0.000 0.450 299 L N 2.758 123.983 121.223 0.003 0.000 2.358 299 L HA 0.482 4.822 4.340 -0.001 0.000 0.268 299 L C -0.778 175.784 176.870 -0.512 0.000 1.032 299 L CA -0.565 54.217 54.840 -0.097 0.000 0.805 299 L CB 0.443 42.478 42.059 -0.040 0.000 1.253 299 L HN 0.401 nan 8.230 nan 0.000 0.452 300 Y N 0.067 120.355 120.300 -0.019 0.000 2.396 300 Y HA 0.679 5.228 4.550 -0.001 0.000 0.332 300 Y C -0.636 175.223 175.900 -0.067 0.000 1.034 300 Y CA -0.915 57.150 58.100 -0.058 0.000 1.057 300 Y CB 2.039 40.434 38.460 -0.107 0.000 1.220 300 Y HN 0.139 nan 8.280 nan 0.000 0.440 301 V N 2.581 122.570 119.914 0.125 0.000 2.735 301 V HA 0.651 4.770 4.120 -0.001 0.000 0.310 301 V C -0.851 175.344 176.094 0.168 0.000 1.061 301 V CA -0.938 61.439 62.300 0.128 0.000 0.913 301 V CB 2.350 34.273 31.823 0.166 0.000 1.005 301 V HN 0.790 nan 8.190 nan 0.000 0.428 302 S N 4.497 120.274 115.700 0.129 0.000 2.498 302 S HA 0.855 5.325 4.470 -0.001 0.000 0.317 302 S C -0.990 173.701 174.600 0.151 0.000 1.090 302 S CA -0.612 57.641 58.200 0.087 0.000 1.089 302 S CB 1.144 64.358 63.200 0.023 0.000 0.997 302 S HN 0.902 nan 8.310 nan 0.000 0.470 303 Y N -0.717 119.588 120.300 0.009 0.000 2.715 303 Y HA 0.847 5.396 4.550 -0.001 0.000 0.331 303 Y C -0.761 175.117 175.900 -0.036 0.000 1.197 303 Y CA -1.225 56.863 58.100 -0.019 0.000 1.079 303 Y CB 0.948 39.393 38.460 -0.025 0.000 1.298 303 Y HN 0.423 nan 8.280 nan 0.000 0.477 304 T N 1.597 116.162 114.554 0.019 0.000 2.786 304 T HA 0.441 4.790 4.350 -0.001 0.000 0.283 304 T C -0.941 173.742 174.700 -0.029 0.000 0.992 304 T CA -0.490 61.507 62.100 -0.171 0.000 0.954 304 T CB 1.085 69.677 68.868 -0.461 0.000 0.934 304 T HN 0.804 nan 8.240 nan 0.000 0.440 305 T N 2.361 116.891 114.554 -0.040 0.000 2.856 305 T HA 0.369 4.718 4.350 -0.001 0.000 0.283 305 T C 0.802 175.509 174.700 0.012 0.000 1.008 305 T CA -0.673 61.453 62.100 0.043 0.000 0.997 305 T CB 0.984 69.926 68.868 0.123 0.000 0.992 305 T HN 0.382 nan 8.240 nan 0.000 0.454 306 N N 2.586 121.292 118.700 0.009 0.000 2.336 306 N HA 0.143 4.883 4.740 -0.001 0.000 0.189 306 N C -0.104 175.409 175.510 0.005 0.000 1.113 306 N CA 0.321 53.375 53.050 0.008 0.000 0.858 306 N CB 0.316 38.797 38.487 -0.010 0.000 0.970 306 N HN 0.625 nan 8.380 nan 0.000 0.471 307 Q N 1.039 120.841 119.800 0.004 0.000 2.626 307 Q HA 0.226 4.566 4.340 -0.001 0.000 0.239 307 Q C -1.015 174.980 176.000 -0.008 0.000 1.101 307 Q CA -0.396 55.414 55.803 0.011 0.000 0.918 307 Q CB 0.688 29.441 28.738 0.024 0.000 1.151 307 Q HN 0.235 nan 8.270 nan 0.000 0.531 308 E N -0.324 119.878 120.200 0.004 0.000 2.430 308 E HA 0.493 4.842 4.350 -0.001 0.000 0.279 308 E C -0.770 175.947 176.600 0.195 0.000 1.003 308 E CA -1.041 55.373 56.400 0.024 0.000 0.801 308 E CB 0.838 30.316 29.700 -0.370 0.000 1.313 308 E HN 0.025 nan 8.360 nan 0.000 0.459 309 R N 0.059 120.793 120.500 0.391 0.000 2.700 309 R HA 0.303 4.643 4.340 -0.001 0.000 0.399 309 R C -0.888 175.658 176.300 0.411 0.000 1.115 309 R CA -0.450 55.846 56.100 0.326 0.000 1.058 309 R CB 0.230 30.653 30.300 0.206 0.000 1.389 309 R HN 0.525 nan 8.270 nan 0.000 0.582 310 W N 0.317 121.633 121.300 0.027 0.000 2.257 310 W HA 0.017 4.677 4.660 0.000 0.000 0.337 310 W C 0.685 177.197 176.519 -0.012 0.000 1.321 310 W CA -0.289 57.041 57.345 -0.025 0.000 1.267 310 W CB 0.633 30.028 29.460 -0.108 0.000 1.187 310 W HN 0.201 nan 8.180 nan 0.000 0.565 311 A N 5.536 128.404 122.820 0.079 0.000 3.105 311 A HA 0.175 4.495 4.320 -0.001 0.000 0.272 311 A C 0.984 178.585 177.584 0.029 0.000 1.466 311 A CA -0.147 51.916 52.037 0.044 0.000 1.101 311 A CB -0.645 18.346 19.000 -0.016 0.000 1.065 311 A HN 0.666 nan 8.150 nan 0.000 0.643 312 I N -0.704 119.899 120.570 0.055 0.000 2.716 312 I HA 0.194 4.363 4.170 -0.001 0.000 0.259 312 I C 1.590 177.730 176.117 0.039 0.000 1.172 312 I CA 1.025 62.329 61.300 0.008 0.000 1.478 312 I CB -0.312 37.637 38.000 -0.084 0.000 1.104 312 I HN 0.574 nan 8.210 nan 0.000 0.439 313 G N 0.987 109.851 108.800 0.106 0.000 2.418 313 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.206 313 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.206 313 G C -2.675 172.342 174.900 0.194 0.000 1.202 313 G CA -0.976 44.190 45.100 0.110 0.000 1.061 313 G HN 0.048 nan 8.290 nan 0.000 0.563 314 P HA 0.477 nan 4.420 nan 0.000 0.266 314 P C -0.302 177.068 177.300 0.117 0.000 1.215 314 P CA 0.912 64.049 63.100 0.061 0.000 0.763 314 P CB 0.126 31.830 31.700 0.008 0.000 0.806 315 H N -0.870 118.158 119.070 -0.071 0.000 3.003 315 H HA 0.359 4.915 4.556 -0.001 0.000 0.327 315 H C -0.302 174.959 175.328 -0.112 0.000 1.353 315 H CA -0.802 55.179 56.048 -0.112 0.000 1.142 315 H CB 0.440 30.143 29.762 -0.098 0.000 1.864 315 H HN 0.194 nan 8.280 nan 0.000 0.529 316 D N -0.917 119.374 120.400 -0.181 0.000 2.269 316 D HA 0.047 4.686 4.640 -0.001 0.000 0.220 316 D C 0.229 176.494 176.300 -0.058 0.000 0.962 316 D CA 1.820 55.721 54.000 -0.164 0.000 0.884 316 D CB 0.476 41.215 40.800 -0.102 0.000 1.023 316 D HN 0.747 nan 8.370 nan 0.000 0.484 317 H N -2.031 117.049 119.070 0.017 0.000 2.883 317 H HA 0.428 4.984 4.556 -0.000 0.000 0.277 317 H C -1.198 174.162 175.328 0.053 0.000 1.451 317 H CA -1.123 54.943 56.048 0.030 0.000 1.157 317 H CB 0.384 30.134 29.762 -0.020 0.000 1.851 317 H HN -0.028 nan 8.280 nan 0.000 0.566 318 I N -0.350 120.331 120.570 0.185 0.000 2.509 318 I HA 0.508 4.677 4.170 -0.001 0.000 0.293 318 I C -1.273 174.914 176.117 0.117 0.000 1.020 318 I CA -1.282 60.019 61.300 0.003 0.000 1.088 318 I CB 2.226 40.064 38.000 -0.271 0.000 1.267 318 I HN 0.609 nan 8.210 nan 0.000 0.430 319 L N 6.051 127.309 121.223 0.058 0.000 2.260 319 L HA 0.527 4.867 4.340 -0.001 0.000 0.289 319 L C -0.123 176.682 176.870 -0.109 0.000 1.057 319 L CA -0.260 54.588 54.840 0.013 0.000 0.811 319 L CB 0.472 42.583 42.059 0.085 0.000 1.184 319 L HN 0.764 nan 8.230 nan 0.000 0.429 320 R N 3.557 123.884 120.500 -0.289 0.000 2.532 320 R HA 0.681 5.021 4.340 -0.001 0.000 0.295 320 R C -1.523 174.640 176.300 -0.228 0.000 0.968 320 R CA -0.662 55.252 56.100 -0.311 0.000 0.916 320 R CB 1.904 31.869 30.300 -0.558 0.000 1.124 320 R HN 0.476 nan 8.270 nan 0.000 0.463 321 V N 4.701 124.583 119.914 -0.054 0.000 2.444 321 V HA 0.449 4.568 4.120 -0.001 0.000 0.294 321 V C -0.772 175.372 176.094 0.084 0.000 1.022 321 V CA -0.613 61.696 62.300 0.014 0.000 0.850 321 V CB 1.869 33.704 31.823 0.020 0.000 0.992 321 V HN 0.487 nan 8.190 nan 0.000 0.426 322 V N 4.410 124.373 119.914 0.081 0.000 2.760 322 V HA 0.517 4.636 4.120 -0.001 0.000 0.309 322 V C -0.281 175.764 176.094 -0.082 0.000 1.077 322 V CA -0.864 61.474 62.300 0.063 0.000 0.910 322 V CB 2.140 34.062 31.823 0.165 0.000 1.008 322 V HN 1.021 nan 8.190 nan 0.000 0.424 323 E N 3.140 123.186 120.200 -0.258 0.000 2.250 323 E HA 0.704 5.054 4.350 -0.001 0.000 0.269 323 E C -1.748 174.613 176.600 -0.399 0.000 1.018 323 E CA -0.455 55.662 56.400 -0.472 0.000 0.873 323 E CB 1.728 31.038 29.700 -0.650 0.000 1.134 323 E HN 0.545 nan 8.360 nan 0.000 0.403 324 Y N -0.192 119.941 120.300 -0.277 0.000 2.644 324 Y HA 0.474 5.024 4.550 0.000 0.000 0.338 324 Y C -0.606 175.231 175.900 -0.106 0.000 1.119 324 Y CA -0.764 57.253 58.100 -0.138 0.000 1.060 324 Y CB 2.942 41.328 38.460 -0.123 0.000 1.294 324 Y HN 0.593 nan 8.280 nan 0.000 0.472 325 T N 1.615 116.262 114.554 0.154 0.000 2.912 325 T HA 0.481 4.831 4.350 -0.001 0.000 0.299 325 T C -1.020 173.735 174.700 0.092 0.000 1.052 325 T CA -0.879 61.280 62.100 0.098 0.000 0.996 325 T CB 1.273 70.171 68.868 0.050 0.000 1.070 325 T HN 0.538 nan 8.240 nan 0.000 0.465 326 V N 1.128 121.103 119.914 0.101 0.000 2.740 326 V HA 0.411 4.530 4.120 -0.001 0.000 0.303 326 V C 0.948 177.060 176.094 0.032 0.000 1.054 326 V CA -0.715 61.633 62.300 0.079 0.000 1.106 326 V CB 0.757 32.671 31.823 0.152 0.000 0.957 326 V HN 0.929 nan 8.190 nan 0.000 0.486 327 S N 3.477 119.189 115.700 0.019 0.000 2.537 327 S HA 0.127 4.596 4.470 -0.001 0.000 0.286 327 S C 1.490 176.093 174.600 0.004 0.000 1.299 327 S CA -0.121 58.085 58.200 0.009 0.000 1.067 327 S CB 0.285 63.488 63.200 0.005 0.000 0.864 327 S HN 0.916 nan 8.310 nan 0.000 0.494 328 R N 3.852 124.349 120.500 -0.005 0.000 2.189 328 R HA -0.007 4.332 4.340 -0.001 0.000 0.223 328 R C 0.839 177.132 176.300 -0.012 0.000 1.092 328 R CA 1.033 57.125 56.100 -0.015 0.000 0.989 328 R CB -0.279 30.009 30.300 -0.020 0.000 0.876 328 R HN 0.546 nan 8.270 nan 0.000 0.457 329 K N 0.625 121.022 120.400 -0.005 0.000 2.437 329 K HA 0.138 4.457 4.320 -0.001 0.000 0.205 329 K C -0.187 176.416 176.600 0.005 0.000 1.026 329 K CA -0.145 56.140 56.287 -0.003 0.000 1.153 329 K CB 0.254 32.752 32.500 -0.004 0.000 0.863 329 K HN 0.007 nan 8.250 nan 0.000 0.502 330 N N 0.481 119.187 118.700 0.010 0.000 2.839 330 N HA 0.101 4.840 4.740 -0.001 0.000 0.258 330 N C -2.790 172.737 175.510 0.028 0.000 1.150 330 N CA -1.251 51.814 53.050 0.025 0.000 0.957 330 N CB 1.718 40.222 38.487 0.029 0.000 1.560 330 N HN -0.244 nan 8.380 nan 0.000 0.588 331 P HA 0.133 nan 4.420 nan 0.000 0.236 331 P C 0.085 177.335 177.300 -0.083 0.000 1.177 331 P CA 0.960 64.007 63.100 -0.089 0.000 0.773 331 P CB 0.236 31.791 31.700 -0.242 0.000 0.878 332 H N -2.086 117.060 119.070 0.128 0.000 2.549 332 H HA 0.351 4.906 4.556 -0.000 0.000 0.279 332 H C 0.566 176.079 175.328 0.308 0.000 1.018 332 H CA 0.037 56.181 56.048 0.160 0.000 1.175 332 H CB 0.398 30.038 29.762 -0.203 0.000 1.485 332 H HN 0.110 nan 8.280 nan 0.000 0.543 333 Q N 0.814 120.778 119.800 0.273 0.000 2.435 333 Q HA 0.402 4.741 4.340 -0.001 0.000 0.282 333 Q C -1.391 174.549 176.000 -0.099 0.000 1.020 333 Q CA -1.092 54.742 55.803 0.052 0.000 0.820 333 Q CB 2.737 31.492 28.738 0.028 0.000 1.436 333 Q HN 0.176 nan 8.270 nan 0.000 0.395 334 V N 0.068 119.794 119.914 -0.312 0.000 2.532 334 V HA 0.598 4.717 4.120 -0.001 0.000 0.295 334 V C -0.555 175.469 176.094 -0.116 0.000 1.041 334 V CA -0.662 61.499 62.300 -0.232 0.000 0.926 334 V CB 1.618 33.208 31.823 -0.389 0.000 0.992 334 V HN 0.843 nan 8.190 nan 0.000 0.457 335 D N 4.094 124.481 120.400 -0.022 0.000 2.264 335 D HA 0.218 4.858 4.640 -0.001 0.000 0.250 335 D C 0.701 177.055 176.300 0.091 0.000 1.113 335 D CA -0.449 53.562 54.000 0.017 0.000 0.871 335 D CB 1.964 42.778 40.800 0.023 0.000 1.167 335 D HN 0.583 nan 8.370 nan 0.000 0.447 336 L N 2.152 123.425 121.223 0.083 0.000 2.478 336 L HA 0.012 4.351 4.340 -0.001 0.000 0.223 336 L C 2.552 179.524 176.870 0.170 0.000 1.140 336 L CA 0.226 55.176 54.840 0.184 0.000 0.842 336 L CB -0.269 41.844 42.059 0.090 0.000 0.953 336 L HN 0.296 nan 8.230 nan 0.000 0.452 337 R N -0.038 120.517 120.500 0.093 0.000 2.148 337 R HA -0.084 4.255 4.340 -0.001 0.000 0.227 337 R C 2.086 178.404 176.300 0.031 0.000 1.103 337 R CA 1.695 57.828 56.100 0.054 0.000 0.983 337 R CB -0.526 29.797 30.300 0.038 0.000 0.874 337 R HN 0.442 nan 8.270 nan 0.000 0.451 338 T N -1.075 113.504 114.554 0.042 0.000 3.160 338 T HA 0.208 4.558 4.350 -0.001 0.000 0.257 338 T C 0.875 175.484 174.700 -0.152 0.000 1.147 338 T CA 0.152 62.250 62.100 -0.004 0.000 1.064 338 T CB -0.011 68.881 68.868 0.040 0.000 0.949 338 T HN 0.165 nan 8.240 nan 0.000 0.526 339 A N 2.307 124.948 122.820 -0.298 0.000 2.566 339 A HA 0.334 4.654 4.320 -0.001 0.000 0.245 339 A C 0.456 177.860 177.584 -0.300 0.000 1.056 339 A CA -0.043 51.602 52.037 -0.654 0.000 0.757 339 A CB -0.037 18.648 19.000 -0.526 0.000 0.979 339 A HN 0.523 nan 8.150 nan 0.000 0.508 340 R N 2.718 123.068 120.500 -0.250 0.000 2.473 340 R HA 0.357 4.696 4.340 -0.001 0.000 0.303 340 R C -1.257 175.124 176.300 0.135 0.000 1.002 340 R CA -0.754 55.315 56.100 -0.051 0.000 0.884 340 R CB 1.771 32.059 30.300 -0.020 0.000 1.173 340 R HN 0.504 nan 8.270 nan 0.000 0.464 341 V N 4.554 124.535 119.914 0.111 0.000 2.585 341 V HA 0.029 4.148 4.120 -0.001 0.000 0.296 341 V C 0.949 177.248 176.094 0.342 0.000 1.035 341 V CA 0.866 63.288 62.300 0.205 0.000 1.084 341 V CB 0.228 32.132 31.823 0.134 0.000 0.953 341 V HN 0.740 nan 8.190 nan 0.000 0.483 342 F N 3.418 123.432 119.950 0.106 0.000 2.453 342 F HA 0.405 4.932 4.527 -0.000 0.000 0.284 342 F C 0.703 176.650 175.800 0.244 0.000 1.065 342 F CA 0.208 58.334 58.000 0.208 0.000 1.411 342 F CB 0.579 39.711 39.000 0.220 0.000 1.131 342 F HN 0.262 nan 8.300 nan 0.000 0.582 343 L N -0.108 121.327 121.223 0.352 0.000 2.466 343 L HA 0.399 4.739 4.340 -0.001 0.000 0.258 343 L C -1.454 175.510 176.870 0.157 0.000 0.973 343 L CA -0.652 54.349 54.840 0.268 0.000 0.826 343 L CB 2.865 45.068 42.059 0.240 0.000 1.372 343 L HN -0.173 nan 8.230 nan 0.000 0.409 344 E N 1.426 121.716 120.200 0.150 0.000 2.263 344 E HA 0.543 4.893 4.350 -0.001 0.000 0.268 344 E C -1.570 175.061 176.600 0.052 0.000 0.884 344 E CA -0.508 55.915 56.400 0.039 0.000 0.766 344 E CB 3.035 32.728 29.700 -0.012 0.000 1.196 344 E HN 0.127 nan 8.360 nan 0.000 0.416 345 V N 2.448 122.365 119.914 0.005 0.000 2.407 345 V HA 0.517 4.636 4.120 -0.001 0.000 0.291 345 V C 0.038 176.094 176.094 -0.062 0.000 1.018 345 V CA -0.875 61.432 62.300 0.013 0.000 0.842 345 V CB 1.465 33.337 31.823 0.083 0.000 0.996 345 V HN 0.854 nan 8.190 nan 0.000 0.426 346 A N 4.132 126.894 122.820 -0.096 0.000 2.498 346 A HA 0.511 4.831 4.320 -0.001 0.000 0.239 346 A C -0.006 177.489 177.584 -0.148 0.000 1.068 346 A CA 0.293 52.238 52.037 -0.154 0.000 0.766 346 A CB 0.249 19.150 19.000 -0.164 0.000 1.003 346 A HN 0.833 nan 8.150 nan 0.000 0.497 347 E N 0.907 120.964 120.200 -0.237 0.000 2.293 347 E HA 0.581 4.930 4.350 -0.001 0.000 0.270 347 E C 0.212 176.658 176.600 -0.256 0.000 0.879 347 E CA -0.473 55.734 56.400 -0.322 0.000 0.756 347 E CB 1.524 30.745 29.700 -0.798 0.000 1.208 347 E HN 0.468 nan 8.360 nan 0.000 0.428 348 L N 2.077 123.183 121.223 -0.195 0.000 2.425 348 L HA 0.295 4.635 4.340 -0.001 0.000 0.215 348 L C 0.648 177.194 176.870 -0.539 0.000 1.065 348 L CA 0.244 54.886 54.840 -0.329 0.000 0.842 348 L CB 0.076 41.935 42.059 -0.333 0.000 1.033 348 L HN 0.465 nan 8.230 nan 0.000 0.474 349 H N -0.756 118.276 119.070 -0.062 0.000 2.927 349 H HA 0.443 4.998 4.556 -0.001 0.000 0.316 349 H C -0.020 175.337 175.328 0.049 0.000 1.403 349 H CA -0.760 55.278 56.048 -0.017 0.000 1.288 349 H CB 1.522 31.260 29.762 -0.040 0.000 1.944 349 H HN -0.114 nan 8.280 nan 0.000 0.629 350 R N 0.269 120.899 120.500 0.217 0.000 2.577 350 R HA 0.272 4.611 4.340 -0.001 0.000 0.344 350 R C -0.197 176.205 176.300 0.170 0.000 1.037 350 R CA -0.025 56.193 56.100 0.196 0.000 1.102 350 R CB 0.682 31.066 30.300 0.139 0.000 1.313 350 R HN 0.330 nan 8.270 nan 0.000 0.561 351 K N -0.593 119.915 120.400 0.180 0.000 2.409 351 K HA 0.352 4.671 4.320 -0.001 0.000 0.252 351 K C -0.736 176.048 176.600 0.307 0.000 1.036 351 K CA -1.147 55.273 56.287 0.222 0.000 0.871 351 K CB 1.332 33.962 32.500 0.218 0.000 1.374 351 K HN -0.019 nan 8.250 nan 0.000 0.459 352 H N 0.081 119.188 119.070 0.061 0.000 2.692 352 H HA -0.137 4.418 4.556 -0.001 0.000 0.316 352 H C 0.142 175.519 175.328 0.082 0.000 1.176 352 H CA 0.379 56.466 56.048 0.065 0.000 1.142 352 H CB -1.939 27.852 29.762 0.048 0.000 1.475 352 H HN 0.442 nan 8.280 nan 0.000 0.423 353 L N -1.385 119.945 121.223 0.178 0.000 2.408 353 L HA 0.280 4.620 4.340 -0.001 0.000 0.215 353 L C 2.146 179.086 176.870 0.116 0.000 1.081 353 L CA 0.911 55.843 54.840 0.154 0.000 0.840 353 L CB -0.022 42.135 42.059 0.164 0.000 1.002 353 L HN 0.693 nan 8.230 nan 0.000 0.468 354 G N 0.199 109.054 108.800 0.092 0.000 2.574 354 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.286 354 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.286 354 G C 0.863 175.802 174.900 0.064 0.000 1.212 354 G CA 0.216 45.359 45.100 0.072 0.000 0.979 354 G HN 1.006 nan 8.290 nan 0.000 0.557 355 G N -1.949 106.882 108.800 0.051 0.000 2.284 355 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.201 355 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.201 355 G C 0.488 175.400 174.900 0.020 0.000 0.998 355 G CA 1.181 46.303 45.100 0.036 0.000 0.651 355 G HN 1.530 nan 8.290 nan 0.000 0.489 356 Q N 0.955 120.770 119.800 0.026 0.000 2.283 356 Q HA 0.405 4.745 4.340 -0.001 0.000 0.301 356 Q C -0.115 175.876 176.000 -0.015 0.000 1.063 356 Q CA 0.453 56.265 55.803 0.016 0.000 0.952 356 Q CB 0.148 28.905 28.738 0.032 0.000 1.166 356 Q HN 0.524 nan 8.270 nan 0.000 0.381 357 L N 5.777 126.977 121.223 -0.039 0.000 2.342 357 L HA 0.712 5.051 4.340 -0.001 0.000 0.271 357 L C -0.608 176.196 176.870 -0.110 0.000 1.008 357 L CA -0.972 53.808 54.840 -0.100 0.000 0.818 357 L CB 1.433 43.418 42.059 -0.123 0.000 1.296 357 L HN 0.670 nan 8.230 nan 0.000 0.427 358 L N -1.188 119.927 121.223 -0.178 0.000 2.710 358 L HA 0.618 4.957 4.340 -0.001 0.000 0.260 358 L C -1.750 174.965 176.870 -0.258 0.000 0.993 358 L CA -0.614 54.140 54.840 -0.143 0.000 0.877 358 L CB 1.938 43.949 42.059 -0.080 0.000 1.461 358 L HN 0.235 nan 8.230 nan 0.000 0.413 359 F N 0.792 120.734 119.950 -0.014 0.000 2.427 359 F HA 0.739 5.266 4.527 -0.001 0.000 0.346 359 F C 1.190 176.977 175.800 -0.021 0.000 1.120 359 F CA -0.122 57.877 58.000 -0.002 0.000 1.033 359 F CB 2.076 41.022 39.000 -0.091 0.000 1.126 359 F HN 0.769 nan 8.300 nan 0.000 0.462 360 G N 3.197 112.129 108.800 0.221 0.000 2.606 360 G HA2 0.259 4.218 3.960 -0.001 0.000 0.252 360 G HA3 0.259 4.218 3.960 -0.001 0.000 0.252 360 G C -1.991 172.917 174.900 0.012 0.000 1.206 360 G CA -1.233 43.892 45.100 0.042 0.000 0.861 360 G HN 0.444 nan 8.290 nan 0.000 0.561 361 P HA -0.043 nan 4.420 nan 0.000 0.226 361 P C 0.869 178.102 177.300 -0.112 0.000 1.146 361 P CA 1.185 64.233 63.100 -0.088 0.000 0.773 361 P CB 0.188 31.818 31.700 -0.118 0.000 0.772 362 D N -2.276 118.049 120.400 -0.126 0.000 2.349 362 D HA 0.084 4.723 4.640 -0.001 0.000 0.215 362 D C 1.561 177.529 176.300 -0.552 0.000 1.016 362 D CA 0.741 54.569 54.000 -0.288 0.000 0.870 362 D CB -0.865 39.795 40.800 -0.234 0.000 0.917 362 D HN 0.194 nan 8.370 nan 0.000 0.524 363 G N -0.749 107.865 108.800 -0.311 0.000 2.195 363 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.246 363 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.246 363 G C -0.038 174.836 174.900 -0.044 0.000 0.984 363 G CA 0.013 44.959 45.100 -0.256 0.000 0.633 363 G HN 0.249 nan 8.290 nan 0.000 0.525 364 F N 0.142 120.182 119.950 0.151 0.000 2.380 364 F HA 0.720 5.247 4.527 -0.001 0.000 0.325 364 F C 0.627 176.381 175.800 -0.076 0.000 1.136 364 F CA -1.609 56.395 58.000 0.006 0.000 1.171 364 F CB 0.917 39.764 39.000 -0.255 0.000 1.230 364 F HN 0.090 nan 8.300 nan 0.000 0.554 365 L N 2.847 123.968 121.223 -0.170 0.000 2.276 365 L HA 0.388 4.728 4.340 -0.001 0.000 0.286 365 L C -1.499 175.060 176.870 -0.518 0.000 1.061 365 L CA -0.400 54.048 54.840 -0.654 0.000 0.807 365 L CB -0.026 41.520 42.059 -0.854 0.000 1.177 365 L HN 0.355 nan 8.230 nan 0.000 0.429 366 Y N 5.656 125.711 120.300 -0.409 0.000 2.335 366 Y HA 0.584 5.134 4.550 -0.001 0.000 0.338 366 Y C -0.364 175.382 175.900 -0.257 0.000 0.977 366 Y CA -0.605 57.327 58.100 -0.280 0.000 1.114 366 Y CB 1.278 39.612 38.460 -0.210 0.000 1.182 366 Y HN 0.413 nan 8.280 nan 0.000 0.463 367 I N 4.855 125.363 120.570 -0.103 0.000 2.362 367 I HA 0.369 4.538 4.170 -0.001 0.000 0.289 367 I C -0.598 175.508 176.117 -0.018 0.000 0.994 367 I CA -0.367 60.882 61.300 -0.085 0.000 1.158 367 I CB 1.197 39.117 38.000 -0.132 0.000 1.315 367 I HN 0.416 nan 8.210 nan 0.000 0.451 368 I N 7.199 127.776 120.570 0.012 0.000 2.306 368 I HA 0.351 4.520 4.170 -0.001 0.000 0.288 368 I C -0.595 175.551 176.117 0.049 0.000 1.036 368 I CA -0.287 61.039 61.300 0.043 0.000 1.221 368 I CB 0.469 38.499 38.000 0.051 0.000 1.385 368 I HN 0.327 nan 8.210 nan 0.000 0.472 369 L N 5.795 127.056 121.223 0.064 0.000 2.307 369 L HA 0.607 4.946 4.340 -0.001 0.000 0.284 369 L C 0.912 177.844 176.870 0.103 0.000 1.023 369 L CA -0.513 54.377 54.840 0.083 0.000 0.810 369 L CB 1.653 43.769 42.059 0.096 0.000 1.231 369 L HN 0.611 nan 8.230 nan 0.000 0.423 370 G N 0.320 109.187 108.800 0.111 0.000 2.553 370 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.278 370 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.278 370 G C 0.446 175.446 174.900 0.167 0.000 1.349 370 G CA -0.200 44.980 45.100 0.133 0.000 1.037 370 G HN 0.683 nan 8.290 nan 0.000 0.508 371 D N -0.724 119.808 120.400 0.220 0.000 2.097 371 D HA -0.039 4.600 4.640 -0.001 0.000 0.195 371 D C 2.190 178.576 176.300 0.144 0.000 0.989 371 D CA 2.142 56.267 54.000 0.207 0.000 0.827 371 D CB -0.398 40.566 40.800 0.273 0.000 0.966 371 D HN 0.855 nan 8.370 nan 0.000 0.456 372 G N -0.215 108.689 108.800 0.173 0.000 2.179 372 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 372 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 372 G C 0.915 175.834 174.900 0.031 0.000 0.977 372 G CA 0.493 45.663 45.100 0.118 0.000 0.641 372 G HN 0.417 nan 8.290 nan 0.000 0.533 373 M N -1.173 118.354 119.600 -0.121 0.000 2.762 373 M HA -0.173 4.306 4.480 -0.001 0.000 0.190 373 M C 0.307 176.514 176.300 -0.154 0.000 0.586 373 M CA 0.984 56.099 55.300 -0.309 0.000 0.620 373 M CB -1.367 30.858 32.600 -0.625 0.000 2.269 373 M HN 0.295 nan 8.290 nan 0.000 0.563 374 I N 0.660 121.219 120.570 -0.019 0.000 2.421 374 I HA 0.098 4.267 4.170 -0.001 0.000 0.291 374 I C 1.306 177.411 176.117 -0.019 0.000 1.089 374 I CA 0.589 61.903 61.300 0.023 0.000 1.354 374 I CB 0.228 38.249 38.000 0.035 0.000 1.413 374 I HN 0.186 nan 8.210 nan 0.000 0.513 375 T N 5.479 120.022 114.554 -0.019 0.000 2.726 375 T HA 0.285 4.634 4.350 -0.001 0.000 0.294 375 T C 1.448 176.135 174.700 -0.023 0.000 1.013 375 T CA -0.241 61.838 62.100 -0.034 0.000 0.996 375 T CB 0.731 69.580 68.868 -0.032 0.000 1.016 375 T HN 0.506 nan 8.240 nan 0.000 0.529 376 L N 0.174 121.380 121.223 -0.027 0.000 2.156 376 L HA 0.133 4.472 4.340 -0.001 0.000 0.208 376 L C 0.820 177.679 176.870 -0.018 0.000 1.095 376 L CA 0.473 55.298 54.840 -0.023 0.000 0.770 376 L CB -0.494 41.550 42.059 -0.025 0.000 0.914 376 L HN 0.598 nan 8.230 nan 0.000 0.439 377 D N 0.237 120.628 120.400 -0.015 0.000 2.399 377 D HA 0.031 4.670 4.640 -0.001 0.000 0.241 377 D C 0.578 176.875 176.300 -0.004 0.000 1.133 377 D CA 0.354 54.348 54.000 -0.010 0.000 0.890 377 D CB 0.460 41.255 40.800 -0.008 0.000 1.201 377 D HN 0.060 nan 8.370 nan 0.000 0.432 378 D N -0.223 120.174 120.400 -0.004 0.000 2.880 378 D HA -0.246 4.393 4.640 -0.001 0.000 0.198 378 D C 1.101 177.396 176.300 -0.008 0.000 1.059 378 D CA 1.040 55.039 54.000 -0.002 0.000 1.019 378 D CB -0.843 39.965 40.800 0.013 0.000 1.112 378 D HN 0.382 nan 8.370 nan 0.000 0.424 379 M N 0.398 119.991 119.600 -0.012 0.000 2.412 379 M HA 0.078 4.558 4.480 -0.001 0.000 0.263 379 M C 1.871 178.157 176.300 -0.024 0.000 1.122 379 M CA 1.740 57.028 55.300 -0.020 0.000 1.179 379 M CB 0.161 32.748 32.600 -0.021 0.000 1.335 379 M HN 0.097 nan 8.290 nan 0.000 0.465 380 E N -0.207 119.980 120.200 -0.021 0.000 2.190 380 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 380 E C 0.570 177.159 176.600 -0.019 0.000 0.978 380 E CA 0.358 56.745 56.400 -0.022 0.000 0.839 380 E CB 0.123 29.811 29.700 -0.020 0.000 0.787 380 E HN 0.553 nan 8.360 nan 0.000 0.473 381 E N 0.441 120.632 120.200 -0.015 0.000 2.357 381 E HA 0.004 4.353 4.350 -0.001 0.000 0.194 381 E C -0.282 176.310 176.600 -0.013 0.000 1.177 381 E CA 0.279 56.671 56.400 -0.013 0.000 0.998 381 E CB 0.151 29.845 29.700 -0.009 0.000 1.106 381 E HN 0.130 nan 8.360 nan 0.000 0.470 382 M N 0.527 120.116 119.600 -0.018 0.000 2.371 382 M HA 0.165 4.644 4.480 -0.001 0.000 0.287 382 M C -1.234 175.050 176.300 -0.027 0.000 1.149 382 M CA -0.816 54.472 55.300 -0.020 0.000 0.929 382 M CB 2.250 34.836 32.600 -0.023 0.000 1.683 382 M HN -0.197 nan 8.290 nan 0.000 0.470 383 D N 2.815 123.198 120.400 -0.027 0.000 2.359 383 D HA 0.211 4.851 4.640 -0.001 0.000 0.273 383 D C 0.974 177.249 176.300 -0.042 0.000 1.362 383 D CA 0.891 54.870 54.000 -0.035 0.000 1.010 383 D CB 0.322 41.101 40.800 -0.035 0.000 1.090 383 D HN 0.771 nan 8.370 nan 0.000 0.521 384 G N 1.950 110.721 108.800 -0.048 0.000 3.269 384 G HA2 0.232 4.192 3.960 -0.001 0.000 0.267 384 G HA3 0.232 4.192 3.960 -0.001 0.000 0.267 384 G C 0.249 175.111 174.900 -0.064 0.000 1.280 384 G CA 0.245 45.311 45.100 -0.057 0.000 0.962 384 G HN 0.623 nan 8.290 nan 0.000 0.648 385 L N -3.814 117.363 121.223 -0.076 0.000 2.765 385 L HA 0.660 5.000 4.340 -0.001 0.000 0.263 385 L C 1.053 177.855 176.870 -0.113 0.000 1.068 385 L CA -0.177 54.614 54.840 -0.082 0.000 0.903 385 L CB 1.009 43.028 42.059 -0.067 0.000 1.512 385 L HN 1.503 nan 8.230 nan 0.000 0.404 386 S N 0.396 116.026 115.700 -0.117 0.000 4.157 386 S HA -0.479 3.990 4.470 -0.001 0.000 0.538 386 S C 1.006 175.467 174.600 -0.233 0.000 1.384 386 S CA 2.514 60.642 58.200 -0.120 0.000 3.765 386 S CB -2.088 61.093 63.200 -0.031 0.000 1.819 386 S HN 2.633 nan 8.310 nan 0.000 0.455 387 D N 0.814 121.147 120.400 -0.110 0.000 3.041 387 D HA -0.261 4.378 4.640 -0.001 0.000 0.214 387 D C 0.338 176.694 176.300 0.093 0.000 1.153 387 D CA 2.171 56.132 54.000 -0.066 0.000 0.972 387 D CB -2.086 38.643 40.800 -0.118 0.000 1.126 387 D HN 0.809 nan 8.370 nan 0.000 0.400 388 F N 0.561 120.529 119.950 0.031 0.000 2.749 388 F HA 0.102 4.628 4.527 -0.001 0.000 0.300 388 F C 1.444 177.274 175.800 0.050 0.000 1.103 388 F CA 0.134 58.160 58.000 0.043 0.000 1.342 388 F CB 0.394 39.417 39.000 0.038 0.000 1.098 388 F HN -0.004 nan 8.300 nan 0.000 0.586 389 T N -1.482 113.202 114.554 0.217 0.000 2.918 389 T HA 0.402 4.752 4.350 -0.001 0.000 0.302 389 T C 1.254 176.043 174.700 0.150 0.000 1.045 389 T CA 0.274 62.467 62.100 0.155 0.000 1.114 389 T CB 1.392 70.324 68.868 0.106 0.000 0.965 389 T HN 0.427 nan 8.240 nan 0.000 0.540 390 G N 1.751 110.641 108.800 0.150 0.000 2.155 390 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.257 390 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.257 390 G C 0.136 175.137 174.900 0.168 0.000 0.983 390 G CA 0.156 45.354 45.100 0.163 0.000 0.676 390 G HN 1.073 nan 8.290 nan 0.000 0.528 391 S N -1.421 114.375 115.700 0.160 0.000 2.600 391 S HA 0.713 5.182 4.470 -0.001 0.000 0.300 391 S C 0.001 174.666 174.600 0.109 0.000 1.087 391 S CA -0.649 57.646 58.200 0.158 0.000 0.965 391 S CB 2.718 66.023 63.200 0.175 0.000 1.089 391 S HN 0.650 nan 8.310 nan 0.000 0.496 392 V N 2.948 122.931 119.914 0.114 0.000 2.406 392 V HA 0.331 4.450 4.120 -0.001 0.000 0.272 392 V C -0.191 175.948 176.094 0.073 0.000 1.043 392 V CA -0.452 61.917 62.300 0.115 0.000 0.915 392 V CB 0.313 32.257 31.823 0.201 0.000 0.988 392 V HN 0.637 nan 8.190 nan 0.000 0.466 393 L N 5.211 126.407 121.223 -0.047 0.000 2.379 393 L HA 0.654 4.994 4.340 -0.001 0.000 0.269 393 L C 0.252 176.946 176.870 -0.293 0.000 1.084 393 L CA -0.541 54.187 54.840 -0.187 0.000 0.802 393 L CB 0.945 42.802 42.059 -0.336 0.000 1.175 393 L HN 0.548 nan 8.230 nan 0.000 0.448 394 R N 2.466 122.732 120.500 -0.390 0.000 2.483 394 R HA 0.673 5.012 4.340 -0.001 0.000 0.303 394 R C -1.739 174.237 176.300 -0.541 0.000 0.987 394 R CA -0.437 55.264 56.100 -0.666 0.000 0.881 394 R CB 1.126 30.916 30.300 -0.850 0.000 1.177 394 R HN 0.562 nan 8.270 nan 0.000 0.451 395 L N 2.445 123.358 121.223 -0.517 0.000 2.381 395 L HA 0.440 4.779 4.340 -0.001 0.000 0.268 395 L C -0.858 175.922 176.870 -0.151 0.000 0.997 395 L CA -1.152 53.478 54.840 -0.350 0.000 0.818 395 L CB 2.174 43.971 42.059 -0.437 0.000 1.310 395 L HN 0.518 nan 8.230 nan 0.000 0.416 396 D N 1.504 121.893 120.400 -0.017 0.000 2.396 396 D HA 0.250 4.889 4.640 -0.001 0.000 0.225 396 D C 0.581 177.070 176.300 0.314 0.000 1.121 396 D CA -0.357 53.787 54.000 0.239 0.000 0.853 396 D CB 1.895 42.804 40.800 0.181 0.000 1.043 396 D HN 0.257 nan 8.370 nan 0.000 0.500 397 V N 2.254 122.394 119.914 0.376 0.000 2.951 397 V HA -0.028 4.091 4.120 -0.001 0.000 0.255 397 V C 0.548 176.897 176.094 0.426 0.000 1.088 397 V CA 0.531 63.112 62.300 0.468 0.000 1.109 397 V CB -0.324 31.794 31.823 0.491 0.000 0.724 397 V HN 0.460 nan 8.190 nan 0.000 0.471 398 D N 2.487 123.106 120.400 0.365 0.000 2.545 398 D HA 0.206 4.846 4.640 -0.001 0.000 0.227 398 D C 0.392 176.824 176.300 0.220 0.000 1.150 398 D CA 0.427 54.599 54.000 0.286 0.000 1.046 398 D CB 0.182 41.134 40.800 0.253 0.000 1.098 398 D HN 0.364 nan 8.370 nan 0.000 0.502 399 T N -0.281 114.399 114.554 0.209 0.000 2.895 399 T HA 0.269 4.618 4.350 -0.001 0.000 0.283 399 T C 0.575 175.341 174.700 0.110 0.000 1.014 399 T CA -0.786 61.407 62.100 0.154 0.000 1.037 399 T CB 1.994 70.950 68.868 0.145 0.000 1.006 399 T HN -0.073 nan 8.240 nan 0.000 0.468 400 D N 0.749 121.193 120.400 0.074 0.000 2.369 400 D HA 0.211 4.850 4.640 -0.001 0.000 0.211 400 D C 0.010 176.320 176.300 0.016 0.000 1.077 400 D CA 0.245 54.266 54.000 0.034 0.000 0.842 400 D CB 0.158 40.972 40.800 0.024 0.000 0.947 400 D HN 0.388 nan 8.370 nan 0.000 0.509 401 M N 0.374 119.995 119.600 0.035 0.000 2.080 401 M HA 0.164 4.643 4.480 -0.001 0.000 0.350 401 M C 0.256 176.576 176.300 0.035 0.000 1.173 401 M CA -0.414 54.899 55.300 0.021 0.000 1.052 401 M CB 1.680 34.292 32.600 0.020 0.000 1.577 401 M HN -0.022 nan 8.290 nan 0.000 0.455 402 c N 1.591 120.203 118.600 0.020 0.000 2.576 402 c HA 0.014 4.583 4.570 -0.001 0.000 0.267 402 c C 1.869 176.008 174.090 0.082 0.000 1.364 402 c CA -0.168 56.203 56.329 0.070 0.000 1.723 402 c CB -1.497 40.997 42.510 -0.026 0.000 1.778 402 c HN 0.821 nan 8.230 nan 0.000 0.572 403 N N 1.780 120.493 118.700 0.022 0.000 2.364 403 N HA -0.057 4.683 4.740 -0.001 0.000 0.183 403 N C 0.545 176.024 175.510 -0.051 0.000 1.022 403 N CA 1.308 54.352 53.050 -0.010 0.000 0.883 403 N CB 0.025 38.496 38.487 -0.026 0.000 0.965 403 N HN 0.582 nan 8.380 nan 0.000 0.438 404 V N -2.768 117.103 119.914 -0.072 0.000 3.049 404 V HA 0.357 4.477 4.120 -0.001 0.000 0.309 404 V C -2.088 173.861 176.094 -0.241 0.000 1.148 404 V CA -1.530 60.651 62.300 -0.199 0.000 0.990 404 V CB 2.250 33.911 31.823 -0.271 0.000 1.039 404 V HN -0.258 nan 8.190 nan 0.000 0.430 405 P HA 0.077 nan 4.420 nan 0.000 0.225 405 P C -0.256 176.734 177.300 -0.516 0.000 1.156 405 P CA 1.272 63.965 63.100 -0.678 0.000 0.787 405 P CB -0.147 30.960 31.700 -0.987 0.000 0.802 406 Y N -3.824 116.329 120.300 -0.245 0.000 2.609 406 Y HA 0.716 5.266 4.550 -0.001 0.000 0.336 406 Y C -0.829 175.084 175.900 0.022 0.000 1.129 406 Y CA -1.505 56.583 58.100 -0.020 0.000 1.040 406 Y CB 0.504 39.015 38.460 0.085 0.000 1.310 406 Y HN -0.335 nan 8.280 nan 0.000 0.460 407 S N 1.397 117.273 115.700 0.293 0.000 2.549 407 S HA 0.677 5.147 4.470 -0.001 0.000 0.297 407 S C -0.874 173.872 174.600 0.243 0.000 1.115 407 S CA -0.703 57.620 58.200 0.205 0.000 1.059 407 S CB 0.523 63.825 63.200 0.170 0.000 1.046 407 S HN 0.580 nan 8.310 nan 0.000 0.506 408 I N 4.953 125.656 120.570 0.222 0.000 2.352 408 I HA 0.292 4.462 4.170 -0.001 0.000 0.290 408 I C -2.100 174.086 176.117 0.114 0.000 1.036 408 I CA -2.122 59.294 61.300 0.193 0.000 1.336 408 I CB 1.053 39.219 38.000 0.276 0.000 1.407 408 I HN 0.449 nan 8.210 nan 0.000 0.497 409 P HA -0.026 nan 4.420 nan 0.000 0.262 409 P C 0.423 177.502 177.300 -0.370 0.000 1.182 409 P CA -0.251 62.585 63.100 -0.440 0.000 0.761 409 P CB 0.362 31.500 31.700 -0.938 0.000 0.795 410 R N 2.092 122.270 120.500 -0.536 0.000 2.159 410 R HA -0.104 4.235 4.340 -0.001 0.000 0.237 410 R C 1.268 177.169 176.300 -0.664 0.000 1.131 410 R CA 2.035 57.459 56.100 -1.126 0.000 0.982 410 R CB -1.827 28.054 30.300 -0.700 0.000 0.868 410 R HN 0.521 nan 8.270 nan 0.000 0.453 411 S N -0.077 115.459 115.700 -0.275 0.000 2.478 411 S HA -0.007 4.463 4.470 -0.001 0.000 0.222 411 S C 0.680 175.338 174.600 0.098 0.000 1.008 411 S CA -0.532 57.646 58.200 -0.037 0.000 0.928 411 S CB -0.407 62.850 63.200 0.096 0.000 0.781 411 S HN 0.319 nan 8.310 nan 0.000 0.518 412 N N 4.002 122.711 118.700 0.014 0.000 2.293 412 N HA 0.066 4.806 4.740 -0.001 0.000 0.253 412 N C -2.611 172.956 175.510 0.094 0.000 1.248 412 N CA -0.629 52.483 53.050 0.104 0.000 0.845 412 N CB 0.452 38.974 38.487 0.058 0.000 1.073 412 N HN 0.346 nan 8.380 nan 0.000 0.464 413 P HA 0.052 nan 4.420 nan 0.000 0.274 413 P C -0.876 176.278 177.300 -0.244 0.000 1.237 413 P CA 0.230 63.205 63.100 -0.207 0.000 0.793 413 P CB 0.437 31.851 31.700 -0.478 0.000 0.977 414 H N -2.464 116.678 119.070 0.120 0.000 3.109 414 H HA -0.205 4.351 4.556 -0.001 0.000 0.245 414 H C 0.685 176.097 175.328 0.141 0.000 1.187 414 H CA 0.341 56.454 56.048 0.108 0.000 1.136 414 H CB -2.681 27.132 29.762 0.084 0.000 1.243 414 H HN 0.295 nan 8.280 nan 0.000 0.328 415 F N 1.261 121.266 119.950 0.091 0.000 2.154 415 F HA -0.188 4.338 4.527 -0.001 0.000 0.301 415 F C 1.794 177.635 175.800 0.068 0.000 1.087 415 F CA 2.449 60.489 58.000 0.066 0.000 1.274 415 F CB -0.110 38.914 39.000 0.040 0.000 1.009 415 F HN 0.332 nan 8.300 nan 0.000 0.485 416 N N -1.397 117.301 118.700 -0.003 0.000 2.638 416 N HA -0.042 4.698 4.740 -0.001 0.000 0.220 416 N C 0.124 175.626 175.510 -0.014 0.000 1.031 416 N CA 0.441 53.432 53.050 -0.097 0.000 1.062 416 N CB 0.074 38.546 38.487 -0.025 0.000 1.406 416 N HN -0.030 nan 8.380 nan 0.000 0.495 417 S N 1.587 117.320 115.700 0.055 0.000 3.689 417 S HA -0.117 4.353 4.470 -0.001 0.000 0.439 417 S C 0.457 175.081 174.600 0.039 0.000 1.025 417 S CA 0.373 58.608 58.200 0.059 0.000 1.576 417 S CB -0.693 62.568 63.200 0.103 0.000 0.965 417 S HN 0.249 nan 8.310 nan 0.000 0.578 418 T N 4.155 118.713 114.554 0.008 0.000 4.309 418 T HA 0.277 4.626 4.350 -0.001 0.000 0.242 418 T C 0.688 175.384 174.700 -0.007 0.000 1.142 418 T CA 0.111 62.209 62.100 -0.005 0.000 1.042 418 T CB -1.115 67.742 68.868 -0.020 0.000 1.366 418 T HN 0.873 nan 8.240 nan 0.000 0.942 419 N N 0.793 119.487 118.700 -0.009 0.000 2.066 419 N HA 0.162 4.902 4.740 -0.001 0.000 0.232 419 N C -0.007 175.473 175.510 -0.050 0.000 1.316 419 N CA -0.500 52.537 53.050 -0.021 0.000 0.847 419 N CB 0.478 38.958 38.487 -0.011 0.000 1.165 419 N HN 0.329 nan 8.380 nan 0.000 0.471 420 Q N 0.695 120.441 119.800 -0.089 0.000 2.309 420 Q HA 0.490 4.829 4.340 -0.001 0.000 0.264 420 Q C -2.775 173.139 176.000 -0.143 0.000 1.008 420 Q CA -2.259 53.415 55.803 -0.215 0.000 0.853 420 Q CB 2.087 30.487 28.738 -0.563 0.000 1.314 420 Q HN -0.002 nan 8.270 nan 0.000 0.448 421 P HA -0.008 nan 4.420 nan 0.000 0.267 421 P C -2.067 175.330 177.300 0.163 0.000 1.209 421 P CA -0.929 62.252 63.100 0.136 0.000 0.763 421 P CB 0.380 32.283 31.700 0.340 0.000 0.816 422 P HA -0.137 nan 4.420 nan 0.000 0.220 422 P C 0.809 178.205 177.300 0.161 0.000 1.148 422 P CA 1.413 64.637 63.100 0.206 0.000 0.803 422 P CB 0.260 32.046 31.700 0.144 0.000 0.782 423 E N -0.411 119.837 120.200 0.081 0.000 2.347 423 E HA -0.010 4.339 4.350 -0.001 0.000 0.196 423 E C 0.480 177.008 176.600 -0.119 0.000 1.008 423 E CA 0.284 56.609 56.400 -0.124 0.000 0.852 423 E CB -0.454 28.976 29.700 -0.449 0.000 0.783 423 E HN 0.071 nan 8.360 nan 0.000 0.505 424 V N 2.260 122.198 119.914 0.040 0.000 2.405 424 V HA -0.003 4.117 4.120 -0.001 0.000 0.264 424 V C 0.331 176.525 176.094 0.166 0.000 1.048 424 V CA 0.057 62.420 62.300 0.105 0.000 0.966 424 V CB 0.460 32.397 31.823 0.191 0.000 1.015 424 V HN 0.150 nan 8.190 nan 0.000 0.477 425 F N 4.499 124.409 119.950 -0.068 0.000 2.317 425 F HA 0.564 5.091 4.527 -0.001 0.000 0.293 425 F C 0.976 176.691 175.800 -0.141 0.000 1.085 425 F CA 0.595 58.514 58.000 -0.136 0.000 1.390 425 F CB 0.366 39.261 39.000 -0.176 0.000 1.077 425 F HN 0.513 nan 8.300 nan 0.000 0.517 426 A N -0.651 122.108 122.820 -0.102 0.000 2.577 426 A HA 0.578 4.897 4.320 -0.001 0.000 0.297 426 A C -1.653 175.898 177.584 -0.054 0.000 1.060 426 A CA -0.435 51.465 52.037 -0.228 0.000 0.697 426 A CB 0.265 19.136 19.000 -0.215 0.000 1.281 426 A HN 0.500 nan 8.150 nan 0.000 0.402 427 H N -1.177 117.904 119.070 0.019 0.000 2.927 427 H HA 0.873 5.428 4.556 -0.001 0.000 0.316 427 H C 0.686 176.028 175.328 0.023 0.000 1.403 427 H CA -0.735 55.339 56.048 0.043 0.000 1.288 427 H CB 1.103 30.903 29.762 0.062 0.000 1.944 427 H HN 2.078 nan 8.280 nan 0.000 0.629 428 G N -1.051 107.931 108.800 0.303 0.000 2.192 428 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.193 428 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.193 428 G C -0.782 174.075 174.900 -0.072 0.000 0.999 428 G CA -0.193 44.993 45.100 0.142 0.000 0.659 428 G HN 0.548 nan 8.290 nan 0.000 0.503 429 L N 1.817 123.049 121.223 0.016 0.000 2.380 429 L HA 0.606 4.946 4.340 -0.001 0.000 0.273 429 L C 1.379 178.317 176.870 0.115 0.000 1.138 429 L CA -0.053 54.775 54.840 -0.021 0.000 0.832 429 L CB 0.635 42.729 42.059 0.060 0.000 1.124 429 L HN 0.258 nan 8.230 nan 0.000 0.454 430 H N 0.800 119.901 119.070 0.052 0.000 2.607 430 H HA 0.223 4.778 4.556 -0.001 0.000 0.293 430 H C -0.265 175.058 175.328 -0.008 0.000 1.262 430 H CA -0.082 56.008 56.048 0.071 0.000 1.854 430 H CB 0.087 29.894 29.762 0.074 0.000 1.508 430 H HN 0.436 nan 8.280 nan 0.000 0.613 431 D N 3.070 123.441 120.400 -0.048 0.000 2.485 431 D HA 0.213 4.852 4.640 -0.001 0.000 0.256 431 D C -2.611 173.613 176.300 -0.128 0.000 1.141 431 D CA -2.264 51.549 54.000 -0.312 0.000 0.942 431 D CB 0.717 40.991 40.800 -0.877 0.000 1.003 431 D HN 0.062 nan 8.370 nan 0.000 0.507 432 P HA 0.256 nan 4.420 nan 0.000 0.279 432 P C 0.509 177.818 177.300 0.015 0.000 1.239 432 P CA -0.305 62.796 63.100 0.001 0.000 0.789 432 P CB 1.492 33.212 31.700 0.034 0.000 0.933 433 G N 2.801 111.627 108.800 0.043 0.000 2.508 433 G HA2 0.142 4.102 3.960 -0.001 0.000 0.278 433 G HA3 0.142 4.102 3.960 -0.001 0.000 0.278 433 G C -0.178 174.788 174.900 0.109 0.000 1.389 433 G CA -0.566 44.581 45.100 0.078 0.000 1.050 433 G HN 0.488 nan 8.290 nan 0.000 0.522 434 R N -0.400 120.193 120.500 0.155 0.000 2.446 434 R HA 0.051 4.390 4.340 -0.001 0.000 0.314 434 R C -0.484 175.891 176.300 0.125 0.000 1.003 434 R CA -0.086 56.115 56.100 0.167 0.000 1.018 434 R CB -0.896 29.584 30.300 0.301 0.000 0.945 434 R HN 0.374 nan 8.270 nan 0.000 0.419 435 c N 3.726 122.384 118.600 0.097 0.000 2.527 435 c HA 0.406 4.975 4.570 -0.001 0.000 0.396 435 c C 0.897 175.010 174.090 0.038 0.000 1.289 435 c CA -0.843 55.544 56.329 0.096 0.000 2.047 435 c CB 0.484 43.051 42.510 0.096 0.000 2.568 435 c HN 0.787 nan 8.230 nan 0.000 0.573 436 A N 3.170 126.003 122.820 0.022 0.000 2.454 436 A HA 0.505 4.825 4.320 -0.001 0.000 0.260 436 A C -0.264 177.353 177.584 0.054 0.000 1.106 436 A CA -0.042 51.980 52.037 -0.026 0.000 0.780 436 A CB 0.111 19.077 19.000 -0.057 0.000 1.044 436 A HN 0.781 nan 8.150 nan 0.000 0.498 437 V N 4.167 124.078 119.914 -0.004 0.000 2.334 437 V HA 0.237 4.356 4.120 -0.001 0.000 0.281 437 V C -0.484 175.581 176.094 -0.049 0.000 1.016 437 V CA -0.593 61.696 62.300 -0.017 0.000 0.832 437 V CB 1.429 33.229 31.823 -0.039 0.000 0.999 437 V HN 0.917 nan 8.190 nan 0.000 0.439 438 D N 4.508 124.890 120.400 -0.030 0.000 2.373 438 D HA 0.325 4.965 4.640 -0.001 0.000 0.227 438 D C 0.946 177.224 176.300 -0.036 0.000 1.091 438 D CA -0.464 53.501 54.000 -0.057 0.000 0.840 438 D CB 1.224 42.022 40.800 -0.003 0.000 1.060 438 D HN 0.451 nan 8.370 nan 0.000 0.502 439 R N 2.318 122.796 120.500 -0.038 0.000 2.312 439 R HA 0.065 4.405 4.340 -0.001 0.000 0.205 439 R C 0.029 176.150 176.300 -0.299 0.000 0.904 439 R CA 0.097 56.119 56.100 -0.130 0.000 1.052 439 R CB 0.398 30.624 30.300 -0.123 0.000 1.014 439 R HN 0.417 nan 8.270 nan 0.000 0.503 440 H N 0.188 119.243 119.070 -0.025 0.000 2.535 440 H HA 0.273 4.828 4.556 -0.001 0.000 0.232 440 H C -2.537 172.803 175.328 0.020 0.000 1.405 440 H CA -1.881 54.171 56.048 0.005 0.000 1.224 440 H CB 0.558 30.331 29.762 0.019 0.000 1.763 440 H HN -0.026 nan 8.280 nan 0.000 0.529 441 P HA -0.084 nan 4.420 nan 0.000 0.266 441 P C 1.384 178.754 177.300 0.116 0.000 1.195 441 P CA 0.295 63.461 63.100 0.111 0.000 0.768 441 P CB 1.082 32.838 31.700 0.094 0.000 0.838 442 T N -0.107 114.523 114.554 0.126 0.000 3.007 442 T HA -0.130 4.220 4.350 -0.001 0.000 0.270 442 T C 0.553 175.305 174.700 0.085 0.000 1.107 442 T CA 0.749 62.917 62.100 0.113 0.000 1.118 442 T CB -0.727 68.213 68.868 0.121 0.000 0.889 442 T HN 0.313 nan 8.240 nan 0.000 0.506 443 D N 0.878 121.324 120.400 0.076 0.000 2.393 443 D HA 0.158 4.798 4.640 -0.001 0.000 0.232 443 D C 1.398 177.729 176.300 0.052 0.000 1.192 443 D CA -0.479 53.554 54.000 0.055 0.000 0.882 443 D CB -0.214 40.613 40.800 0.045 0.000 1.038 443 D HN 0.417 nan 8.370 nan 0.000 0.499 444 I N 2.580 123.178 120.570 0.046 0.000 2.227 444 I HA -0.406 3.763 4.170 -0.001 0.000 0.250 444 I C 1.789 177.926 176.117 0.034 0.000 1.087 444 I CA 0.803 62.127 61.300 0.041 0.000 1.352 444 I CB -0.350 37.670 38.000 0.033 0.000 1.043 444 I HN 0.379 nan 8.210 nan 0.000 0.425 445 N N 0.861 119.580 118.700 0.032 0.000 2.166 445 N HA -0.046 4.693 4.740 -0.001 0.000 0.186 445 N C 0.729 176.263 175.510 0.039 0.000 1.019 445 N CA 0.985 54.052 53.050 0.029 0.000 0.856 445 N CB -0.085 38.417 38.487 0.024 0.000 0.993 445 N HN 0.255 nan 8.380 nan 0.000 0.426 446 I N 1.062 121.660 120.570 0.048 0.000 2.499 446 I HA 0.082 4.251 4.170 -0.001 0.000 0.296 446 I C 1.214 177.359 176.117 0.047 0.000 0.992 446 I CA -0.145 61.191 61.300 0.060 0.000 1.297 446 I CB 1.104 39.145 38.000 0.069 0.000 1.410 446 I HN 0.194 nan 8.210 nan 0.000 0.507 447 N N 4.143 122.869 118.700 0.042 0.000 2.193 447 N HA 0.194 4.934 4.740 -0.001 0.000 0.210 447 N C -0.361 175.136 175.510 -0.021 0.000 1.215 447 N CA -0.143 52.910 53.050 0.006 0.000 0.901 447 N CB 1.185 39.672 38.487 0.001 0.000 1.060 447 N HN 0.439 nan 8.380 nan 0.000 0.508 448 L N 0.975 122.199 121.223 0.001 0.000 2.513 448 L HA 0.494 4.834 4.340 -0.001 0.000 0.261 448 L C -1.810 175.061 176.870 0.003 0.000 0.945 448 L CA -0.070 54.747 54.840 -0.039 0.000 0.848 448 L CB 2.187 44.178 42.059 -0.113 0.000 1.334 448 L HN 0.042 nan 8.230 nan 0.000 0.407 449 T N 5.962 120.526 114.554 0.017 0.000 2.890 449 T HA 0.451 4.800 4.350 -0.001 0.000 0.295 449 T C -0.560 174.188 174.700 0.079 0.000 0.993 449 T CA -0.310 61.838 62.100 0.080 0.000 0.979 449 T CB 1.561 70.528 68.868 0.166 0.000 0.967 449 T HN 0.474 nan 8.240 nan 0.000 0.441 450 I N 5.074 125.680 120.570 0.061 0.000 2.362 450 I HA 0.610 4.779 4.170 -0.001 0.000 0.289 450 I C -1.571 174.627 176.117 0.135 0.000 0.994 450 I CA -1.137 60.208 61.300 0.075 0.000 1.158 450 I CB 1.073 39.067 38.000 -0.011 0.000 1.315 450 I HN 0.629 nan 8.210 nan 0.000 0.451 451 L N 8.138 129.487 121.223 0.209 0.000 2.325 451 L HA 0.532 4.871 4.340 -0.001 0.000 0.281 451 L C -1.123 175.919 176.870 0.288 0.000 1.004 451 L CA -0.201 54.783 54.840 0.240 0.000 0.823 451 L CB 1.350 43.593 42.059 0.307 0.000 1.236 451 L HN 0.704 nan 8.230 nan 0.000 0.415 452 c N 1.937 120.648 118.600 0.185 0.000 2.456 452 c HA 0.582 5.152 4.570 -0.001 0.000 0.325 452 c C 0.320 174.475 174.090 0.108 0.000 1.217 452 c CA -0.853 55.580 56.329 0.174 0.000 1.687 452 c CB 1.534 44.098 42.510 0.091 0.000 2.270 452 c HN 0.813 nan 8.230 nan 0.000 0.499 453 S N 1.561 117.350 115.700 0.147 0.000 2.430 453 S HA 0.361 4.830 4.470 -0.001 0.000 0.289 453 S C -0.873 173.706 174.600 -0.035 0.000 1.143 453 S CA -0.277 57.905 58.200 -0.030 0.000 1.067 453 S CB 0.650 63.779 63.200 -0.117 0.000 0.964 453 S HN 0.759 nan 8.310 nan 0.000 0.485 454 D N 2.212 122.577 120.400 -0.059 0.000 2.193 454 D HA 0.333 4.973 4.640 -0.001 0.000 0.244 454 D C 0.499 176.762 176.300 -0.062 0.000 1.064 454 D CA -0.424 53.542 54.000 -0.057 0.000 0.845 454 D CB 1.983 42.743 40.800 -0.066 0.000 1.148 454 D HN 0.517 nan 8.370 nan 0.000 0.464 455 S N 2.565 118.219 115.700 -0.076 0.000 2.453 455 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 455 S C 0.881 175.475 174.600 -0.010 0.000 1.005 455 S CA 0.187 58.345 58.200 -0.069 0.000 0.949 455 S CB -0.097 63.039 63.200 -0.107 0.000 0.774 455 S HN 0.608 nan 8.310 nan 0.000 0.510 456 N N -0.305 118.418 118.700 0.037 0.000 2.895 456 N HA -0.253 4.486 4.740 -0.001 0.000 0.237 456 N C 0.886 176.475 175.510 0.131 0.000 0.934 456 N CA 1.530 54.664 53.050 0.140 0.000 0.984 456 N CB -1.504 37.049 38.487 0.111 0.000 1.089 456 N HN 0.565 nan 8.380 nan 0.000 0.604 457 G N -0.197 108.669 108.800 0.109 0.000 5.045 457 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.229 457 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.229 457 G C 0.314 175.253 174.900 0.065 0.000 1.440 457 G CA 0.580 45.763 45.100 0.140 0.000 0.936 457 G HN 0.446 nan 8.290 nan 0.000 0.690 458 K N 1.990 122.418 120.400 0.047 0.000 3.025 458 K HA 0.310 4.630 4.320 -0.001 0.000 0.260 458 K C 0.976 177.589 176.600 0.022 0.000 1.023 458 K CA 0.522 56.825 56.287 0.027 0.000 1.194 458 K CB -0.866 31.646 32.500 0.020 0.000 1.094 458 K HN 0.644 nan 8.250 nan 0.000 0.460 459 N N 0.459 119.170 118.700 0.020 0.000 2.809 459 N HA -0.250 4.490 4.740 -0.001 0.000 0.244 459 N C 0.070 175.588 175.510 0.013 0.000 1.018 459 N CA 0.479 53.534 53.050 0.009 0.000 0.917 459 N CB -0.513 37.977 38.487 0.005 0.000 1.130 459 N HN 0.261 nan 8.380 nan 0.000 0.591 460 R N 1.545 122.059 120.500 0.023 0.000 4.576 460 R HA 0.132 4.472 4.340 -0.001 0.000 0.185 460 R C -0.120 176.199 176.300 0.031 0.000 1.837 460 R CA 0.012 56.129 56.100 0.028 0.000 1.520 460 R CB 0.038 30.360 30.300 0.037 0.000 1.403 460 R HN 0.086 nan 8.270 nan 0.000 0.831 461 S N 0.594 116.310 115.700 0.026 0.000 2.552 461 S HA 0.087 4.556 4.470 -0.001 0.000 0.289 461 S C -0.211 174.443 174.600 0.092 0.000 1.304 461 S CA -0.112 58.101 58.200 0.022 0.000 1.063 461 S CB 0.468 63.649 63.200 -0.032 0.000 0.848 461 S HN 0.542 nan 8.310 nan 0.000 0.499 462 S N 2.932 118.670 115.700 0.063 0.000 2.556 462 S HA 0.777 5.247 4.470 -0.001 0.000 0.271 462 S C -0.788 173.796 174.600 -0.028 0.000 1.135 462 S CA -0.754 57.455 58.200 0.015 0.000 0.858 462 S CB 1.412 64.573 63.200 -0.066 0.000 1.114 462 S HN 1.119 nan 8.310 nan 0.000 0.468 463 A N 2.050 124.700 122.820 -0.283 0.000 2.274 463 A HA 0.742 5.062 4.320 -0.001 0.000 0.309 463 A C 0.037 177.337 177.584 -0.474 0.000 1.226 463 A CA -0.777 50.988 52.037 -0.454 0.000 0.853 463 A CB 0.327 18.749 19.000 -0.963 0.000 1.146 463 A HN 0.761 nan 8.150 nan 0.000 0.518 464 R N 1.795 122.182 120.500 -0.188 0.000 2.445 464 R HA 0.593 4.933 4.340 -0.001 0.000 0.308 464 R C -1.114 175.207 176.300 0.035 0.000 0.961 464 R CA -0.374 55.690 56.100 -0.060 0.000 0.862 464 R CB 2.057 32.333 30.300 -0.041 0.000 1.144 464 R HN 0.753 nan 8.270 nan 0.000 0.447 465 I N 3.928 124.569 120.570 0.118 0.000 2.433 465 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 465 I C -1.517 174.663 176.117 0.104 0.000 1.001 465 I CA -1.243 60.141 61.300 0.140 0.000 1.119 465 I CB 1.516 39.639 38.000 0.205 0.000 1.289 465 I HN 0.424 nan 8.210 nan 0.000 0.438 466 L N 7.701 128.985 121.223 0.102 0.000 2.325 466 L HA 0.490 4.830 4.340 -0.001 0.000 0.281 466 L C -1.223 175.719 176.870 0.119 0.000 1.004 466 L CA 0.039 54.943 54.840 0.106 0.000 0.823 466 L CB 1.628 43.761 42.059 0.122 0.000 1.236 466 L HN 0.578 nan 8.230 nan 0.000 0.415 467 Q N 5.360 125.239 119.800 0.132 0.000 2.348 467 Q HA 0.519 4.859 4.340 -0.001 0.000 0.265 467 Q C -1.165 174.969 176.000 0.224 0.000 0.998 467 Q CA -0.614 55.275 55.803 0.143 0.000 0.831 467 Q CB 2.395 31.200 28.738 0.112 0.000 1.251 467 Q HN 0.581 nan 8.270 nan 0.000 0.456 468 I N 3.335 124.033 120.570 0.213 0.000 2.331 468 I HA 0.274 4.444 4.170 -0.001 0.000 0.292 468 I C -0.377 175.898 176.117 0.263 0.000 0.998 468 I CA -0.068 61.416 61.300 0.307 0.000 1.267 468 I CB 0.991 39.104 38.000 0.190 0.000 1.386 468 I HN 0.476 nan 8.210 nan 0.000 0.476 469 I N 6.346 127.127 120.570 0.351 0.000 2.336 469 I HA 0.261 4.431 4.170 -0.001 0.000 0.292 469 I C 0.409 176.606 176.117 0.133 0.000 0.991 469 I CA -0.868 60.536 61.300 0.174 0.000 1.227 469 I CB 1.048 39.099 38.000 0.086 0.000 1.366 469 I HN 0.477 nan 8.210 nan 0.000 0.466 470 K N 5.077 125.525 120.400 0.079 0.000 2.447 470 K HA 0.118 4.438 4.320 -0.001 0.000 0.281 470 K C 0.933 177.554 176.600 0.035 0.000 1.031 470 K CA 0.825 57.147 56.287 0.059 0.000 1.019 470 K CB 0.340 32.858 32.500 0.030 0.000 0.918 470 K HN 0.950 nan 8.250 nan 0.000 0.476 471 G N 3.585 112.414 108.800 0.048 0.000 2.198 471 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 471 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 471 G C -0.344 174.547 174.900 -0.015 0.000 1.025 471 G CA 1.022 46.136 45.100 0.024 0.000 0.769 471 G HN 0.699 nan 8.290 nan 0.000 0.507 472 K N -0.174 120.198 120.400 -0.047 0.000 2.235 472 K HA 0.594 4.913 4.320 -0.001 0.000 0.266 472 K C -0.884 175.603 176.600 -0.190 0.000 0.980 472 K CA -1.045 55.136 56.287 -0.175 0.000 0.849 472 K CB 1.753 34.055 32.500 -0.330 0.000 1.098 472 K HN -0.075 nan 8.250 nan 0.000 0.445 473 D N 3.222 123.541 120.400 -0.134 0.000 2.344 473 D HA 0.062 4.702 4.640 -0.001 0.000 0.253 473 D C -1.039 175.205 176.300 -0.094 0.000 1.255 473 D CA -0.084 53.879 54.000 -0.061 0.000 0.894 473 D CB 0.077 40.852 40.800 -0.042 0.000 1.067 473 D HN 0.399 nan 8.370 nan 0.000 0.492 474 Y N 2.553 122.858 120.300 0.009 0.000 2.496 474 Y HA 0.038 4.588 4.550 -0.001 0.000 0.334 474 Y C 1.603 177.471 175.900 -0.054 0.000 1.080 474 Y CA -0.140 57.948 58.100 -0.020 0.000 1.355 474 Y CB 0.815 39.262 38.460 -0.022 0.000 1.193 474 Y HN 0.451 nan 8.280 nan 0.000 0.523 475 E N 0.967 121.204 120.200 0.061 0.000 2.015 475 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 475 E C 0.396 176.997 176.600 0.002 0.000 0.991 475 E CA 1.228 57.642 56.400 0.024 0.000 0.802 475 E CB -0.116 29.589 29.700 0.008 0.000 0.759 475 E HN 0.499 nan 8.360 nan 0.000 0.447 476 S N -0.584 115.112 115.700 -0.007 0.000 2.732 476 S HA 0.400 4.870 4.470 -0.001 0.000 0.293 476 S C -0.596 173.911 174.600 -0.155 0.000 1.159 476 S CA -1.165 56.981 58.200 -0.091 0.000 0.847 476 S CB 1.185 64.366 63.200 -0.032 0.000 1.169 476 S HN 0.039 nan 8.310 nan 0.000 0.501 477 E N 2.220 122.256 120.200 -0.273 0.000 2.413 477 E HA 0.218 4.567 4.350 -0.001 0.000 0.263 477 E C -2.089 174.309 176.600 -0.335 0.000 1.015 477 E CA -1.160 54.977 56.400 -0.438 0.000 0.916 477 E CB -0.154 29.300 29.700 -0.410 0.000 0.947 477 E HN 0.424 nan 8.360 nan 0.000 0.440 478 P HA 0.012 nan 4.420 nan 0.000 0.272 478 P C -0.669 176.514 177.300 -0.195 0.000 1.223 478 P CA -0.244 62.722 63.100 -0.223 0.000 0.784 478 P CB 0.849 32.416 31.700 -0.221 0.000 0.923 479 S N 1.206 116.852 115.700 -0.090 0.000 2.545 479 S HA 0.169 4.639 4.470 -0.001 0.000 0.275 479 S C 0.322 174.900 174.600 -0.037 0.000 1.299 479 S CA -0.353 57.808 58.200 -0.065 0.000 1.048 479 S CB -0.163 63.023 63.200 -0.023 0.000 0.938 479 S HN 0.304 nan 8.310 nan 0.000 0.496 480 L N 5.180 126.383 121.223 -0.033 0.000 2.448 480 L HA 0.193 4.533 4.340 -0.001 0.000 0.278 480 L C -0.030 176.856 176.870 0.026 0.000 1.201 480 L CA 0.255 55.095 54.840 0.001 0.000 1.036 480 L CB -0.370 41.686 42.059 -0.004 0.000 1.325 480 L HN 0.562 nan 8.230 nan 0.000 0.441 481 L N 4.060 125.314 121.223 0.052 0.000 2.562 481 L HA 0.057 4.397 4.340 -0.001 0.000 0.271 481 L C 0.422 177.386 176.870 0.156 0.000 1.167 481 L CA 0.614 55.504 54.840 0.084 0.000 0.917 481 L CB 0.392 42.494 42.059 0.071 0.000 1.187 481 L HN 0.647 nan 8.230 nan 0.000 0.482 482 E N 5.873 126.155 120.200 0.138 0.000 2.171 482 E HA 0.520 4.869 4.350 -0.001 0.000 0.271 482 E C -1.494 175.239 176.600 0.222 0.000 0.916 482 E CA -0.600 55.863 56.400 0.106 0.000 0.774 482 E CB 1.325 31.033 29.700 0.013 0.000 1.128 482 E HN 0.424 nan 8.360 nan 0.000 0.403 483 F N 0.802 120.697 119.950 -0.091 0.000 2.664 483 F HA 0.573 5.100 4.527 -0.000 0.000 0.317 483 F C -1.181 174.522 175.800 -0.162 0.000 1.108 483 F CA -1.355 56.571 58.000 -0.123 0.000 0.957 483 F CB 1.134 40.044 39.000 -0.151 0.000 1.365 483 F HN 0.175 nan 8.300 nan 0.000 0.475 484 K N 1.740 122.086 120.400 -0.089 0.000 2.562 484 K HA 0.343 4.663 4.320 -0.001 0.000 0.206 484 K C -2.249 174.193 176.600 -0.263 0.000 1.033 484 K CA -1.324 54.839 56.287 -0.207 0.000 1.029 484 K CB 0.956 33.411 32.500 -0.075 0.000 1.393 484 K HN 0.450 nan 8.250 nan 0.000 0.539 485 P HA 0.087 nan 4.420 nan 0.000 0.261 485 P C -0.596 176.377 177.300 -0.545 0.000 1.268 485 P CA -0.034 62.746 63.100 -0.533 0.000 0.833 485 P CB 0.253 31.595 31.700 -0.597 0.000 1.231 486 F N 0.062 119.948 119.950 -0.107 0.000 2.415 486 F HA 0.326 4.853 4.527 0.000 0.000 0.348 486 F C 1.821 177.587 175.800 -0.057 0.000 1.119 486 F CA -0.611 57.333 58.000 -0.094 0.000 1.069 486 F CB 0.917 39.838 39.000 -0.133 0.000 1.124 486 F HN -0.298 nan 8.300 nan 0.000 0.472 487 S N 1.775 117.554 115.700 0.132 0.000 2.371 487 S HA -0.063 4.407 4.470 -0.001 0.000 0.224 487 S C 0.122 174.759 174.600 0.063 0.000 1.029 487 S CA 1.095 59.337 58.200 0.069 0.000 0.978 487 S CB -0.467 62.764 63.200 0.052 0.000 0.833 487 S HN 0.832 nan 8.310 nan 0.000 0.466 488 N N -1.061 117.679 118.700 0.067 0.000 2.598 488 N HA 0.532 5.271 4.740 -0.001 0.000 0.263 488 N C -0.536 174.978 175.510 0.007 0.000 1.254 488 N CA -0.152 52.919 53.050 0.034 0.000 0.863 488 N CB 0.766 39.267 38.487 0.023 0.000 1.586 488 N HN 0.274 nan 8.380 nan 0.000 0.491 489 G N 0.258 109.051 108.800 -0.012 0.000 2.716 489 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.686 489 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.686 489 G C -3.025 171.822 174.900 -0.088 0.000 1.337 489 G CA -0.698 44.378 45.100 -0.041 0.000 0.829 489 G HN 0.748 nan 8.290 nan 0.000 0.599 490 P HA 0.647 nan 4.420 nan 0.000 0.284 490 P C -0.561 176.661 177.300 -0.130 0.000 1.253 490 P CA -0.652 62.376 63.100 -0.119 0.000 0.800 490 P CB 1.377 33.031 31.700 -0.077 0.000 0.961 491 L N 2.780 123.901 121.223 -0.170 0.000 2.344 491 L HA 0.218 4.558 4.340 -0.001 0.000 0.272 491 L C 1.773 178.635 176.870 -0.013 0.000 1.035 491 L CA -0.531 54.243 54.840 -0.110 0.000 0.807 491 L CB 0.943 42.905 42.059 -0.161 0.000 1.237 491 L HN 0.143 nan 8.230 nan 0.000 0.442 492 V N 0.766 120.709 119.914 0.050 0.000 2.358 492 V HA 0.272 4.391 4.120 -0.001 0.000 0.246 492 V C 1.091 177.323 176.094 0.229 0.000 1.047 492 V CA 1.585 63.940 62.300 0.092 0.000 1.035 492 V CB -0.778 31.058 31.823 0.021 0.000 0.658 492 V HN 0.988 nan 8.190 nan 0.000 0.452 493 G N -2.142 106.873 108.800 0.359 0.000 2.351 493 G HA2 0.502 4.462 3.960 -0.001 0.000 0.279 493 G HA3 0.502 4.462 3.960 -0.001 0.000 0.279 493 G C -0.645 174.181 174.900 -0.123 0.000 1.297 493 G CA -0.083 45.197 45.100 0.298 0.000 0.886 493 G HN 0.675 nan 8.290 nan 0.000 0.493 494 G N -1.557 106.834 108.800 -0.681 0.000 2.766 494 G HA2 1.044 5.003 3.960 -0.001 0.000 0.288 494 G HA3 1.044 5.003 3.960 -0.001 0.000 0.288 494 G C -1.255 173.126 174.900 -0.865 0.000 1.408 494 G CA -0.017 44.166 45.100 -1.529 0.000 0.852 494 G HN 1.852 nan 8.290 nan 0.000 0.487 495 F N -1.754 117.698 119.950 -0.831 0.000 2.678 495 F HA 0.692 5.219 4.527 -0.001 0.000 0.308 495 F C -1.153 174.418 175.800 -0.381 0.000 1.118 495 F CA -1.473 56.243 58.000 -0.474 0.000 0.959 495 F CB 1.473 40.240 39.000 -0.388 0.000 1.305 495 F HN 0.421 nan 8.300 nan 0.000 0.443 496 V N 2.359 122.169 119.914 -0.173 0.000 2.370 496 V HA 0.258 4.377 4.120 -0.001 0.000 0.279 496 V C -0.866 175.201 176.094 -0.045 0.000 1.029 496 V CA -0.741 61.344 62.300 -0.358 0.000 0.870 496 V CB 0.954 32.392 31.823 -0.640 0.000 0.984 496 V HN 0.825 nan 8.190 nan 0.000 0.451 497 Y N 5.823 126.049 120.300 -0.123 0.000 2.436 497 Y HA 0.403 4.952 4.550 -0.001 0.000 0.343 497 Y C 0.957 176.688 175.900 -0.282 0.000 1.008 497 Y CA -0.117 57.955 58.100 -0.047 0.000 1.241 497 Y CB 0.416 38.895 38.460 0.032 0.000 1.153 497 Y HN 0.534 nan 8.280 nan 0.000 0.521 498 R N 4.990 125.018 120.500 -0.787 0.000 2.727 498 R HA 0.252 4.591 4.340 -0.001 0.000 0.410 498 R C 0.216 176.150 176.300 -0.609 0.000 1.101 498 R CA 0.014 55.645 56.100 -0.782 0.000 1.045 498 R CB 0.698 30.719 30.300 -0.464 0.000 1.380 498 R HN 0.887 nan 8.270 nan 0.000 0.587 499 G N -0.762 107.276 108.800 -1.270 0.000 2.537 499 G HA2 0.110 4.069 3.960 -0.001 0.000 0.297 499 G HA3 0.110 4.069 3.960 -0.001 0.000 0.297 499 G C 0.576 175.410 174.900 -0.109 0.000 1.310 499 G CA -0.387 44.316 45.100 -0.661 0.000 1.027 499 G HN 0.266 nan 8.290 nan 0.000 0.505 500 c N -1.769 116.850 118.600 0.033 0.000 2.609 500 c HA 0.168 4.737 4.570 -0.001 0.000 0.305 500 c C 2.394 176.568 174.090 0.140 0.000 1.319 500 c CA 0.609 56.983 56.329 0.074 0.000 1.793 500 c CB -0.644 41.876 42.510 0.016 0.000 2.260 500 c HN 0.733 nan 8.230 nan 0.000 0.535 501 Q N 0.949 120.864 119.800 0.191 0.000 2.119 501 Q HA -0.043 4.297 4.340 -0.001 0.000 0.201 501 Q C 0.878 176.979 176.000 0.168 0.000 0.972 501 Q CA 1.350 57.243 55.803 0.149 0.000 0.847 501 Q CB -0.222 28.587 28.738 0.118 0.000 0.903 501 Q HN 0.601 nan 8.270 nan 0.000 0.433 502 S N 0.004 115.875 115.700 0.285 0.000 2.433 502 S HA 0.202 4.672 4.470 -0.001 0.000 0.310 502 S C 0.384 175.155 174.600 0.286 0.000 1.097 502 S CA -0.494 57.831 58.200 0.208 0.000 1.103 502 S CB 1.233 64.455 63.200 0.037 0.000 0.992 502 S HN 0.215 nan 8.310 nan 0.000 0.469 503 E N 3.483 123.787 120.200 0.174 0.000 2.033 503 E HA -0.095 4.254 4.350 -0.001 0.000 0.189 503 E C 2.108 178.824 176.600 0.193 0.000 0.979 503 E CA 0.646 57.134 56.400 0.147 0.000 0.802 503 E CB -0.036 29.700 29.700 0.060 0.000 0.763 503 E HN 0.791 nan 8.360 nan 0.000 0.449 504 R N 0.977 121.573 120.500 0.161 0.000 2.148 504 R HA -0.036 4.304 4.340 -0.001 0.000 0.227 504 R C 2.151 178.581 176.300 0.217 0.000 1.103 504 R CA 0.862 57.062 56.100 0.167 0.000 0.983 504 R CB -0.395 29.977 30.300 0.120 0.000 0.874 504 R HN 0.169 nan 8.270 nan 0.000 0.451 505 L N 0.407 121.763 121.223 0.221 0.000 2.341 505 L HA 0.047 4.387 4.340 -0.001 0.000 0.214 505 L C 0.395 177.407 176.870 0.237 0.000 1.115 505 L CA -0.049 54.839 54.840 0.080 0.000 0.820 505 L CB -0.095 41.743 42.059 -0.369 0.000 0.944 505 L HN 0.179 nan 8.230 nan 0.000 0.452 506 Y N 0.672 121.154 120.300 0.302 0.000 2.852 506 Y HA 0.088 4.638 4.550 -0.001 0.000 0.343 506 Y C 1.203 177.198 175.900 0.159 0.000 1.280 506 Y CA 1.231 59.518 58.100 0.312 0.000 1.604 506 Y CB 0.171 38.739 38.460 0.179 0.000 1.216 506 Y HN 0.311 nan 8.280 nan 0.000 0.541 507 G N 2.722 111.354 108.800 -0.280 0.000 2.232 507 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.226 507 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.226 507 G C 0.127 174.977 174.900 -0.083 0.000 0.996 507 G CA 0.000 44.983 45.100 -0.196 0.000 0.626 507 G HN 0.703 nan 8.290 nan 0.000 0.509 508 S N 1.046 116.738 115.700 -0.014 0.000 2.510 508 S HA 0.500 4.970 4.470 -0.001 0.000 0.279 508 S C -0.222 174.329 174.600 -0.082 0.000 1.284 508 S CA -0.260 57.955 58.200 0.025 0.000 1.059 508 S CB 0.444 63.653 63.200 0.014 0.000 0.901 508 S HN 0.289 nan 8.310 nan 0.000 0.491 509 Y N 2.135 122.406 120.300 -0.048 0.000 2.531 509 Y HA 0.247 4.796 4.550 -0.001 0.000 0.347 509 Y C 0.244 176.054 175.900 -0.150 0.000 1.024 509 Y CA -0.403 57.652 58.100 -0.075 0.000 1.306 509 Y CB 0.086 38.641 38.460 0.158 0.000 1.149 509 Y HN 0.292 nan 8.280 nan 0.000 0.527 510 V N 6.096 125.682 119.914 -0.547 0.000 2.347 510 V HA 0.333 4.453 4.120 -0.001 0.000 0.280 510 V C -0.453 175.207 176.094 -0.723 0.000 1.021 510 V CA -0.964 60.942 62.300 -0.656 0.000 0.847 510 V CB 0.244 31.358 31.823 -1.183 0.000 0.990 510 V HN 0.415 nan 8.190 nan 0.000 0.444 511 F N 2.323 122.150 119.950 -0.205 0.000 2.492 511 F HA 0.871 5.397 4.527 -0.001 0.000 0.327 511 F C 0.761 176.496 175.800 -0.108 0.000 1.079 511 F CA -0.369 57.537 58.000 -0.157 0.000 0.967 511 F CB 2.382 41.327 39.000 -0.091 0.000 1.169 511 F HN 0.585 nan 8.300 nan 0.000 0.472 512 G N 1.065 109.876 108.800 0.018 0.000 2.659 512 G HA2 0.538 4.497 3.960 -0.001 0.000 0.296 512 G HA3 0.538 4.497 3.960 -0.001 0.000 0.296 512 G C -1.916 172.897 174.900 -0.146 0.000 1.369 512 G CA -0.770 44.128 45.100 -0.336 0.000 0.937 512 G HN 0.526 nan 8.290 nan 0.000 0.485 513 D N -0.658 119.596 120.400 -0.244 0.000 2.549 513 D HA 0.286 4.925 4.640 -0.001 0.000 0.270 513 D C 1.305 177.564 176.300 -0.069 0.000 1.181 513 D CA -0.985 52.947 54.000 -0.114 0.000 1.070 513 D CB 1.407 42.151 40.800 -0.092 0.000 1.154 513 D HN 0.315 nan 8.370 nan 0.000 0.602 514 R N -0.686 119.802 120.500 -0.020 0.000 2.073 514 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 514 R C 1.951 178.354 176.300 0.172 0.000 1.134 514 R CA 1.337 57.462 56.100 0.042 0.000 0.952 514 R CB -0.264 30.019 30.300 -0.028 0.000 0.850 514 R HN 0.567 nan 8.270 nan 0.000 0.433 515 N N -1.142 117.639 118.700 0.135 0.000 2.331 515 N HA -0.089 4.650 4.740 -0.001 0.000 0.180 515 N C 0.349 176.061 175.510 0.337 0.000 1.019 515 N CA 1.056 54.225 53.050 0.197 0.000 0.881 515 N CB 0.422 38.965 38.487 0.093 0.000 0.972 515 N HN 0.382 nan 8.380 nan 0.000 0.435 516 G N 0.571 109.545 108.800 0.289 0.000 2.157 516 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.118 516 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.118 516 G C -1.161 173.907 174.900 0.281 0.000 1.032 516 G CA -0.612 44.764 45.100 0.460 0.000 0.697 516 G HN 0.295 nan 8.290 nan 0.000 0.495 517 N N 0.248 118.959 118.700 0.019 0.000 2.426 517 N HA 0.727 5.466 4.740 -0.001 0.000 0.275 517 N C -0.607 174.833 175.510 -0.116 0.000 1.019 517 N CA -0.021 53.070 53.050 0.068 0.000 0.941 517 N CB 0.919 39.438 38.487 0.052 0.000 1.123 517 N HN 0.138 nan 8.380 nan 0.000 0.486 518 F N 0.936 120.961 119.950 0.125 0.000 2.538 518 F HA 0.611 5.137 4.527 -0.002 0.000 0.325 518 F C 0.126 175.985 175.800 0.098 0.000 1.066 518 F CA -0.862 57.205 58.000 0.111 0.000 0.946 518 F CB 1.173 40.228 39.000 0.092 0.000 1.199 518 F HN 0.075 nan 8.300 nan 0.000 0.473 519 L N 0.142 121.532 121.223 0.278 0.000 2.257 519 L HA 0.847 5.187 4.340 -0.001 0.000 0.257 519 L C -0.860 176.123 176.870 0.189 0.000 1.033 519 L CA -0.866 54.104 54.840 0.216 0.000 0.835 519 L CB 2.429 44.625 42.059 0.229 0.000 1.398 519 L HN 0.446 nan 8.230 nan 0.000 0.429 520 T N 1.493 116.145 114.554 0.164 0.000 3.105 520 T HA 0.482 4.831 4.350 -0.001 0.000 0.321 520 T C -0.816 173.968 174.700 0.140 0.000 1.135 520 T CA -0.487 61.698 62.100 0.142 0.000 1.053 520 T CB 1.710 70.635 68.868 0.095 0.000 1.133 520 T HN 0.153 nan 8.240 nan 0.000 0.463 532 E N 1.876 122.069 120.200 -0.012 0.000 2.290 532 E HA 0.414 4.764 4.350 -0.001 0.000 0.277 532 E C -0.715 175.922 176.600 0.061 0.000 1.035 532 E CA 0.082 56.506 56.400 0.040 0.000 0.873 532 E CB 0.676 30.413 29.700 0.063 0.000 1.029 532 E HN -0.149 nan 8.360 nan 0.000 0.419 533 K N 4.570 125.021 120.400 0.085 0.000 2.502 533 K HA 0.331 4.651 4.320 -0.001 0.000 0.254 533 K C -2.458 174.208 176.600 0.110 0.000 0.947 533 K CA -2.405 53.933 56.287 0.086 0.000 0.834 533 K CB 1.865 34.414 32.500 0.082 0.000 1.112 533 K HN 0.492 nan 8.250 nan 0.000 0.427 534 P HA -0.005 nan 4.420 nan 0.000 0.268 534 P C -0.687 176.704 177.300 0.152 0.000 1.208 534 P CA -0.097 63.083 63.100 0.133 0.000 0.777 534 P CB 0.836 32.600 31.700 0.107 0.000 0.875 535 L N 2.640 123.979 121.223 0.194 0.000 2.324 535 L HA 0.244 4.583 4.340 -0.001 0.000 0.274 535 L C 0.691 177.679 176.870 0.197 0.000 1.012 535 L CA -0.914 54.040 54.840 0.190 0.000 0.859 535 L CB 0.754 42.889 42.059 0.127 0.000 1.224 535 L HN 0.564 nan 8.230 nan 0.000 0.429 536 c N 2.541 121.248 118.600 0.178 0.000 2.657 536 c HA 0.509 5.078 4.570 -0.001 0.000 0.404 536 c C 0.396 174.577 174.090 0.152 0.000 1.291 536 c CA -0.890 55.530 56.329 0.152 0.000 2.218 536 c CB -0.171 42.408 42.510 0.116 0.000 2.687 536 c HN 0.685 nan 8.230 nan 0.000 0.634 537 L N 3.133 124.429 121.223 0.122 0.000 2.637 537 L HA 0.422 4.761 4.340 -0.001 0.000 0.241 537 L C 1.044 177.951 176.870 0.062 0.000 1.398 537 L CA 0.107 55.000 54.840 0.088 0.000 0.895 537 L CB 0.041 42.136 42.059 0.060 0.000 1.183 537 L HN 1.067 nan 8.230 nan 0.000 0.497 538 G N -0.490 108.342 108.800 0.053 0.000 2.195 538 G HA2 0.030 3.990 3.960 -0.001 0.000 0.264 538 G HA3 0.030 3.990 3.960 -0.001 0.000 0.264 538 G C 0.958 175.871 174.900 0.022 0.000 1.148 538 G CA 0.227 45.352 45.100 0.042 0.000 1.023 538 G HN 0.420 nan 8.290 nan 0.000 0.429 539 T N 1.935 116.514 114.554 0.043 0.000 3.320 539 T HA 0.026 4.376 4.350 -0.001 0.000 0.258 539 T C 1.716 176.437 174.700 0.034 0.000 1.176 539 T CA 0.474 62.592 62.100 0.030 0.000 1.037 539 T CB -0.954 67.998 68.868 0.141 0.000 0.958 539 T HN 0.784 nan 8.240 nan 0.000 0.545 540 S N -0.053 115.661 115.700 0.024 0.000 2.561 540 S HA 0.367 4.837 4.470 -0.001 0.000 0.294 540 S C 1.653 176.258 174.600 0.009 0.000 1.294 540 S CA -0.077 58.133 58.200 0.018 0.000 1.055 540 S CB 0.079 63.282 63.200 0.005 0.000 0.819 540 S HN 0.848 nan 8.310 nan 0.000 0.503 541 G N 3.113 111.921 108.800 0.014 0.000 3.024 541 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.339 541 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.339 541 G C 1.034 175.943 174.900 0.016 0.000 1.200 541 G CA 1.873 46.979 45.100 0.011 0.000 0.968 541 G HN 2.158 nan 8.290 nan 0.000 0.593 542 S N -2.365 113.337 115.700 0.004 0.000 2.679 542 S HA 0.285 4.754 4.470 -0.001 0.000 0.258 542 S C 0.970 175.557 174.600 -0.021 0.000 1.068 542 S CA 1.042 59.244 58.200 0.003 0.000 1.115 542 S CB 0.137 63.340 63.200 0.004 0.000 1.078 542 S HN 1.331 nan 8.310 nan 0.000 0.603 543 c N 4.941 123.525 118.600 -0.027 0.000 2.551 543 c HA 0.412 4.981 4.570 -0.001 0.000 0.378 543 c C 1.151 175.197 174.090 -0.072 0.000 1.101 543 c CA -0.522 55.781 56.329 -0.044 0.000 1.360 543 c CB -2.239 40.248 42.510 -0.039 0.000 1.895 543 c HN 0.464 nan 8.230 nan 0.000 0.540 544 R N 1.925 122.344 120.500 -0.135 0.000 2.840 544 R HA 0.377 4.717 4.340 -0.001 0.000 0.282 544 R C 1.314 177.467 176.300 -0.245 0.000 1.133 544 R CA 0.572 56.492 56.100 -0.300 0.000 1.208 544 R CB 0.261 30.221 30.300 -0.567 0.000 1.160 544 R HN 0.772 nan 8.270 nan 0.000 0.576 545 G N -0.264 108.336 108.800 -0.333 0.000 3.941 545 G HA2 0.070 4.030 3.960 -0.001 0.000 0.222 545 G HA3 0.070 4.030 3.960 -0.001 0.000 0.222 545 G C -0.810 174.076 174.900 -0.023 0.000 1.118 545 G CA -0.281 44.751 45.100 -0.113 0.000 0.880 545 G HN 0.559 nan 8.290 nan 0.000 0.546 546 Y N 0.455 120.767 120.300 0.019 0.000 2.387 546 Y HA 0.820 5.368 4.550 -0.003 0.000 0.330 546 Y C -0.283 175.589 175.900 -0.046 0.000 1.133 546 Y CA -2.313 55.759 58.100 -0.046 0.000 1.152 546 Y CB 0.956 39.370 38.460 -0.077 0.000 1.215 546 Y HN 0.080 nan 8.280 nan 0.000 0.466 547 F N -0.488 119.479 119.950 0.027 0.000 2.664 547 F HA 0.856 5.381 4.527 -0.003 0.000 0.329 547 F C -0.683 175.161 175.800 0.074 0.000 1.090 547 F CA -1.589 56.344 58.000 -0.110 0.000 0.978 547 F CB 1.166 39.888 39.000 -0.463 0.000 1.378 547 F HN 0.532 nan 8.300 nan 0.000 0.495 548 S N 0.317 116.230 115.700 0.354 0.000 2.508 548 S HA 0.736 5.205 4.470 -0.001 0.000 0.284 548 S C 0.227 174.963 174.600 0.227 0.000 1.192 548 S CA -0.087 58.230 58.200 0.194 0.000 1.070 548 S CB 0.605 63.926 63.200 0.202 0.000 1.004 548 S HN 2.270 nan 8.310 nan 0.000 0.493 549 G N 2.350 111.152 108.800 0.004 0.000 2.552 549 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.265 549 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.265 549 G C -0.455 174.418 174.900 -0.046 0.000 1.234 549 G CA -0.025 44.967 45.100 -0.181 0.000 0.944 549 G HN 1.324 nan 8.290 nan 0.000 0.568 550 H N -0.949 118.280 119.070 0.264 0.000 2.670 550 H HA 0.664 5.222 4.556 0.003 0.000 0.361 550 H C 0.042 175.484 175.328 0.191 0.000 1.169 550 H CA -1.043 55.184 56.048 0.299 0.000 1.198 550 H CB 1.347 31.198 29.762 0.149 0.000 1.700 550 H HN 0.548 nan 8.280 nan 0.000 0.542 551 I N 1.984 122.686 120.570 0.220 0.000 2.496 551 I HA -0.099 4.070 4.170 -0.001 0.000 0.285 551 I C 1.057 177.131 176.117 -0.072 0.000 1.080 551 I CA 0.127 61.390 61.300 -0.061 0.000 1.404 551 I CB 0.759 38.639 38.000 -0.199 0.000 1.403 551 I HN 0.431 nan 8.210 nan 0.000 0.539 552 L N 5.429 126.576 121.223 -0.127 0.000 2.467 552 L HA 0.439 4.778 4.340 -0.001 0.000 0.213 552 L C 0.989 177.732 176.870 -0.212 0.000 1.053 552 L CA 0.082 54.860 54.840 -0.103 0.000 0.847 552 L CB 0.070 42.113 42.059 -0.027 0.000 1.075 552 L HN 0.773 nan 8.230 nan 0.000 0.479 553 G N -1.299 107.281 108.800 -0.367 0.000 2.619 553 G HA2 0.528 4.487 3.960 -0.001 0.000 0.305 553 G HA3 0.528 4.487 3.960 -0.001 0.000 0.305 553 G C -1.830 172.657 174.900 -0.689 0.000 1.330 553 G CA -0.471 44.349 45.100 -0.467 0.000 0.789 553 G HN -0.174 nan 8.290 nan 0.000 0.487 554 F N -0.990 118.991 119.950 0.052 0.000 2.640 554 F HA 0.855 5.382 4.527 0.001 0.000 0.324 554 F C 0.705 176.511 175.800 0.011 0.000 1.077 554 F CA -0.325 57.694 58.000 0.032 0.000 0.965 554 F CB 2.633 41.663 39.000 0.051 0.000 1.351 554 F HN 0.818 nan 8.300 nan 0.000 0.487 555 G N -0.011 108.911 108.800 0.203 0.000 2.692 555 G HA2 0.573 4.532 3.960 -0.001 0.000 0.291 555 G HA3 0.573 4.532 3.960 -0.001 0.000 0.291 555 G C -2.358 172.635 174.900 0.156 0.000 1.423 555 G CA -0.577 44.604 45.100 0.135 0.000 0.843 555 G HN 0.591 nan 8.290 nan 0.000 0.486 556 E N 0.068 120.358 120.200 0.150 0.000 2.292 556 E HA 0.356 4.705 4.350 -0.001 0.000 0.272 556 E C -1.232 175.484 176.600 0.193 0.000 0.881 556 E CA -0.681 55.828 56.400 0.182 0.000 0.754 556 E CB 2.295 32.079 29.700 0.140 0.000 1.201 556 E HN 0.332 nan 8.360 nan 0.000 0.425 557 D N 1.616 122.135 120.400 0.198 0.000 2.377 557 D HA -0.003 4.636 4.640 -0.001 0.000 0.245 557 D C 0.721 176.837 176.300 -0.306 0.000 1.196 557 D CA 0.159 54.193 54.000 0.056 0.000 0.962 557 D CB 1.111 41.981 40.800 0.118 0.000 1.127 557 D HN 0.570 nan 8.370 nan 0.000 0.471 558 E N 0.014 119.921 120.200 -0.488 0.000 2.418 558 E HA -0.038 4.311 4.350 -0.001 0.000 0.197 558 E C 1.242 177.608 176.600 -0.390 0.000 1.026 558 E CA 0.634 56.511 56.400 -0.871 0.000 0.862 558 E CB 0.046 29.503 29.700 -0.405 0.000 0.799 558 E HN 0.388 nan 8.360 nan 0.000 0.518 559 L N -1.425 119.675 121.223 -0.206 0.000 2.585 559 L HA 0.333 4.673 4.340 -0.001 0.000 0.226 559 L C 1.474 178.280 176.870 -0.107 0.000 1.113 559 L CA 0.388 55.161 54.840 -0.112 0.000 0.876 559 L CB 0.464 42.493 42.059 -0.051 0.000 1.072 559 L HN 0.353 nan 8.230 nan 0.000 0.468 560 G N -0.342 108.381 108.800 -0.129 0.000 2.176 560 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.232 560 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.232 560 G C 0.067 174.884 174.900 -0.138 0.000 0.986 560 G CA -0.370 44.639 45.100 -0.151 0.000 0.643 560 G HN 0.252 nan 8.290 nan 0.000 0.522 561 E N -0.016 120.171 120.200 -0.021 0.000 2.383 561 E HA 0.590 4.939 4.350 -0.001 0.000 0.264 561 E C 0.430 177.029 176.600 -0.002 0.000 1.050 561 E CA -0.273 56.145 56.400 0.030 0.000 0.896 561 E CB 1.518 31.209 29.700 -0.015 0.000 0.982 561 E HN 0.286 nan 8.360 nan 0.000 0.424 562 V N 3.415 123.248 119.914 -0.134 0.000 2.667 562 V HA 0.449 4.569 4.120 -0.001 0.000 0.308 562 V C -0.874 174.964 176.094 -0.426 0.000 1.048 562 V CA -0.645 61.504 62.300 -0.251 0.000 0.928 562 V CB 0.994 32.493 31.823 -0.540 0.000 1.004 562 V HN 0.560 nan 8.190 nan 0.000 0.444 563 Y N 3.449 123.630 120.300 -0.198 0.000 2.570 563 Y HA 0.741 5.290 4.550 -0.002 0.000 0.345 563 Y C 0.110 176.005 175.900 -0.008 0.000 1.014 563 Y CA -1.018 57.037 58.100 -0.075 0.000 1.063 563 Y CB 2.064 40.504 38.460 -0.033 0.000 1.272 563 Y HN 0.607 nan 8.280 nan 0.000 0.477 564 I N 0.492 121.178 120.570 0.193 0.000 2.569 564 I HA 0.734 4.903 4.170 -0.001 0.000 0.296 564 I C -1.805 174.365 176.117 0.089 0.000 1.028 564 I CA -1.071 60.312 61.300 0.138 0.000 1.082 564 I CB 1.735 39.811 38.000 0.127 0.000 1.264 564 I HN 0.317 nan 8.210 nan 0.000 0.429 565 L N 5.262 126.464 121.223 -0.035 0.000 2.341 565 L HA 0.729 5.068 4.340 -0.001 0.000 0.278 565 L C -0.108 176.733 176.870 -0.048 0.000 1.005 565 L CA -0.069 54.762 54.840 -0.014 0.000 0.818 565 L CB 1.924 43.964 42.059 -0.031 0.000 1.259 565 L HN 0.866 nan 8.230 nan 0.000 0.418 566 S N 0.566 116.289 115.700 0.037 0.000 2.543 566 S HA 0.822 5.292 4.470 -0.001 0.000 0.271 566 S C -0.900 173.765 174.600 0.108 0.000 1.148 566 S CA -0.690 57.548 58.200 0.062 0.000 0.914 566 S CB 1.859 65.096 63.200 0.062 0.000 1.096 566 S HN 0.499 nan 8.310 nan 0.000 0.471 567 S N 1.106 116.856 115.700 0.083 0.000 2.638 567 S HA 0.724 5.193 4.470 -0.001 0.000 0.302 567 S C 0.776 175.383 174.600 0.013 0.000 1.096 567 S CA -0.504 57.736 58.200 0.065 0.000 0.953 567 S CB 1.798 65.032 63.200 0.056 0.000 1.107 567 S HN 0.739 nan 8.310 nan 0.000 0.503 568 S N 1.659 117.364 115.700 0.009 0.000 2.341 568 S HA 0.281 4.750 4.470 -0.001 0.000 0.216 568 S C -0.011 174.562 174.600 -0.044 0.000 1.034 568 S CA 0.386 58.558 58.200 -0.047 0.000 0.964 568 S CB -0.528 62.671 63.200 -0.001 0.000 0.882 568 S HN 0.770 nan 8.310 nan 0.000 0.469 576 N N 0.628 119.512 118.700 0.306 0.000 2.585 576 N HA -0.126 4.613 4.740 -0.001 0.000 0.304 576 N C -0.564 175.006 175.510 0.101 0.000 1.325 576 N CA 1.485 54.611 53.050 0.127 0.000 0.678 576 N CB -0.520 38.003 38.487 0.059 0.000 1.015 576 N HN 0.806 nan 8.380 nan 0.000 0.518 577 G N 2.394 111.245 108.800 0.084 0.000 2.542 577 G HA2 0.639 4.598 3.960 -0.001 0.000 0.311 577 G HA3 0.639 4.598 3.960 -0.001 0.000 0.311 577 G C -0.762 174.150 174.900 0.020 0.000 1.298 577 G CA -0.688 44.446 45.100 0.057 0.000 0.973 577 G HN 0.349 nan 8.290 nan 0.000 0.487 578 K N 0.550 120.965 120.400 0.025 0.000 2.166 578 K HA 0.618 4.938 4.320 -0.001 0.000 0.245 578 K C -1.398 175.154 176.600 -0.080 0.000 0.967 578 K CA -1.018 55.232 56.287 -0.062 0.000 0.863 578 K CB 2.726 35.210 32.500 -0.028 0.000 1.107 578 K HN 0.338 nan 8.250 nan 0.000 0.436 579 L N 1.824 122.921 121.223 -0.209 0.000 2.372 579 L HA 0.385 4.725 4.340 -0.001 0.000 0.274 579 L C -1.815 174.943 176.870 -0.186 0.000 0.988 579 L CA -0.449 54.328 54.840 -0.104 0.000 0.833 579 L CB 0.871 42.890 42.059 -0.067 0.000 1.236 579 L HN 0.454 nan 8.230 nan 0.000 0.410 580 Y N 4.218 124.563 120.300 0.074 0.000 2.335 580 Y HA 0.462 5.010 4.550 -0.003 0.000 0.338 580 Y C 0.227 176.147 175.900 0.033 0.000 0.977 580 Y CA -0.405 57.720 58.100 0.042 0.000 1.114 580 Y CB 1.684 40.135 38.460 -0.015 0.000 1.182 580 Y HN 0.483 nan 8.280 nan 0.000 0.463 581 K N 3.854 124.302 120.400 0.080 0.000 2.118 581 K HA 0.491 4.810 4.320 -0.001 0.000 0.264 581 K C -0.844 175.641 176.600 -0.191 0.000 1.000 581 K CA -0.392 55.726 56.287 -0.283 0.000 0.929 581 K CB 0.697 32.986 32.500 -0.353 0.000 1.021 581 K HN 0.712 nan 8.250 nan 0.000 0.463 582 I N 3.394 123.784 120.570 -0.301 0.000 2.385 582 I HA 0.206 4.376 4.170 -0.001 0.000 0.294 582 I C -0.696 175.340 176.117 -0.136 0.000 0.988 582 I CA -0.895 60.285 61.300 -0.200 0.000 1.265 582 I CB 1.743 39.588 38.000 -0.259 0.000 1.388 582 I HN 0.235 nan 8.210 nan 0.000 0.480 583 V N 4.423 124.320 119.914 -0.028 0.000 2.623 583 V HA 0.205 4.324 4.120 -0.001 0.000 0.304 583 V C -0.634 175.537 176.094 0.129 0.000 1.054 583 V CA -0.750 61.562 62.300 0.020 0.000 0.882 583 V CB 2.026 33.843 31.823 -0.010 0.000 1.002 583 V HN 0.612 nan 8.190 nan 0.000 0.424 584 D N 7.083 127.562 120.400 0.132 0.000 2.336 584 D HA 0.282 4.922 4.640 -0.001 0.000 0.249 584 D C -1.285 174.967 176.300 -0.079 0.000 1.213 584 D CA -1.958 52.059 54.000 0.028 0.000 0.870 584 D CB 2.016 42.872 40.800 0.093 0.000 1.076 584 D HN 0.265 nan 8.370 nan 0.000 0.483 585 P HA -0.059 nan 4.420 nan 0.000 0.233 585 P C 0.535 177.771 177.300 -0.106 0.000 1.167 585 P CA 0.619 63.653 63.100 -0.110 0.000 0.770 585 P CB 0.358 31.985 31.700 -0.121 0.000 0.837 586 K N -0.621 119.696 120.400 -0.139 0.000 2.418 586 K HA 0.074 4.394 4.320 -0.001 0.000 0.195 586 K C 1.116 177.677 176.600 -0.065 0.000 1.035 586 K CA 0.368 56.590 56.287 -0.107 0.000 1.003 586 K CB 0.181 32.601 32.500 -0.133 0.000 0.793 586 K HN 0.179 nan 8.250 nan 0.000 0.494 587 R N 0.906 121.376 120.500 -0.049 0.000 2.803 587 R HA 0.316 4.655 4.340 -0.001 0.000 0.276 587 R C -2.763 173.528 176.300 -0.016 0.000 0.978 587 R CA -2.323 53.764 56.100 -0.021 0.000 0.939 587 R CB 1.185 31.487 30.300 0.004 0.000 1.179 587 R HN -0.177 nan 8.270 nan 0.000 0.472 588 P HA -0.014 nan 4.420 nan 0.000 0.267 588 P C 0.579 177.877 177.300 -0.004 0.000 1.200 588 P CA 0.083 63.177 63.100 -0.009 0.000 0.772 588 P CB 0.590 32.286 31.700 -0.007 0.000 0.855 589 L N 1.079 122.297 121.223 -0.008 0.000 1.970 589 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 589 L C 1.426 178.295 176.870 -0.002 0.000 1.071 589 L CA 1.845 56.681 54.840 -0.007 0.000 0.751 589 L CB -0.308 41.745 42.059 -0.010 0.000 0.889 589 L HN 0.395 nan 8.230 nan 0.000 0.432 590 M N -0.038 119.560 119.600 -0.003 0.000 2.158 590 M HA 0.338 4.818 4.480 -0.001 0.000 0.326 590 M C -2.421 173.878 176.300 -0.001 0.000 1.014 590 M CA -2.068 53.231 55.300 -0.001 0.000 0.961 590 M CB 0.905 33.503 32.600 -0.003 0.000 1.327 590 M HN -0.241 nan 8.290 nan 0.000 0.393 591 P HA 0.252 nan 4.420 nan 0.000 0.278 591 P C -0.045 177.254 177.300 -0.002 0.000 1.238 591 P CA -0.265 62.836 63.100 0.000 0.000 0.794 591 P CB 0.763 32.467 31.700 0.006 0.000 0.955 592 E N 1.197 121.394 120.200 -0.005 0.000 2.070 592 E HA -0.257 4.093 4.350 -0.001 0.000 0.197 592 E C 0.908 177.503 176.600 -0.008 0.000 1.004 592 E CA 1.584 57.980 56.400 -0.007 0.000 0.805 592 E CB -0.314 29.381 29.700 -0.008 0.000 0.744 592 E HN 0.600 nan 8.360 nan 0.000 0.451 593 E N -0.180 120.015 120.200 -0.009 0.000 2.511 593 E HA -0.007 4.343 4.350 -0.001 0.000 0.196 593 E C 1.044 177.636 176.600 -0.013 0.000 1.066 593 E CA 0.404 56.797 56.400 -0.013 0.000 0.871 593 E CB -0.037 29.652 29.700 -0.018 0.000 0.863 593 E HN 0.233 nan 8.360 nan 0.000 0.520 594 c N 0.644 119.239 118.600 -0.007 0.000 2.912 594 c HA 0.229 4.798 4.570 -0.001 0.000 0.274 594 c C 0.932 175.017 174.090 -0.009 0.000 1.248 594 c CA -0.640 55.685 56.329 -0.006 0.000 1.694 594 c CB -0.535 41.978 42.510 0.005 0.000 2.024 594 c HN 0.278 nan 8.230 nan 0.000 0.605 595 R N 1.901 122.396 120.500 -0.008 0.000 2.585 595 R HA 0.360 4.700 4.340 -0.001 0.000 0.275 595 R C -0.127 176.167 176.300 -0.010 0.000 1.018 595 R CA 0.454 56.549 56.100 -0.008 0.000 1.072 595 R CB 0.270 30.566 30.300 -0.007 0.000 0.953 595 R HN 0.434 nan 8.270 nan 0.000 0.419 596 A N 2.395 125.208 122.820 -0.011 0.000 2.343 596 A HA 0.208 4.528 4.320 -0.001 0.000 0.308 596 A C -0.195 177.385 177.584 -0.006 0.000 1.092 596 A CA -0.577 51.454 52.037 -0.010 0.000 0.751 596 A CB 1.741 20.732 19.000 -0.015 0.000 1.203 596 A HN 0.597 nan 8.150 nan 0.000 0.452 597 T N 2.301 116.853 114.554 -0.003 0.000 2.769 597 T HA 0.283 4.632 4.350 -0.001 0.000 0.293 597 T C 0.203 174.905 174.700 0.003 0.000 0.931 597 T CA 0.227 62.327 62.100 -0.001 0.000 1.139 597 T CB -0.409 68.460 68.868 0.000 0.000 0.881 597 T HN 1.296 nan 8.240 nan 0.000 0.532 598 V N 6.197 126.113 119.914 0.004 0.000 2.655 598 V HA 0.243 4.362 4.120 -0.001 0.000 0.300 598 V C 0.067 176.170 176.094 0.015 0.000 1.044 598 V CA 0.206 62.511 62.300 0.008 0.000 1.095 598 V CB 0.652 32.479 31.823 0.008 0.000 0.952 598 V HN 0.966 nan 8.190 nan 0.000 0.485 599 Q N 7.783 127.595 119.800 0.020 0.000 2.431 599 Q HA 0.396 4.736 4.340 -0.001 0.000 0.249 599 Q C -2.497 173.524 176.000 0.034 0.000 1.025 599 Q CA -1.824 53.994 55.803 0.024 0.000 0.835 599 Q CB 1.357 30.108 28.738 0.023 0.000 1.207 599 Q HN 0.614 nan 8.270 nan 0.000 0.490 600 P HA -0.067 nan 4.420 nan 0.000 0.264 600 P C -0.619 176.709 177.300 0.047 0.000 1.193 600 P CA 0.181 63.316 63.100 0.057 0.000 0.763 600 P CB 0.561 32.297 31.700 0.059 0.000 0.810 601 A N 3.427 126.275 122.820 0.047 0.000 2.520 601 A HA 0.173 4.492 4.320 -0.001 0.000 0.235 601 A C 0.329 177.903 177.584 -0.016 0.000 1.065 601 A CA 0.579 52.619 52.037 0.005 0.000 0.764 601 A CB -0.257 18.714 19.000 -0.049 0.000 1.002 601 A HN 0.534 nan 8.150 nan 0.000 0.502 602 Q N -0.432 119.354 119.800 -0.023 0.000 2.433 602 Q HA 0.564 4.904 4.340 -0.001 0.000 0.279 602 Q C 0.072 176.046 176.000 -0.043 0.000 1.105 602 Q CA -0.067 55.721 55.803 -0.024 0.000 0.815 602 Q CB 1.811 30.541 28.738 -0.015 0.000 1.403 602 Q HN 0.884 nan 8.270 nan 0.000 0.435 603 T N -0.557 113.976 114.554 -0.035 0.000 2.898 603 T HA 0.479 4.829 4.350 -0.001 0.000 0.301 603 T C -0.029 174.640 174.700 -0.051 0.000 1.049 603 T CA -0.644 61.431 62.100 -0.041 0.000 1.095 603 T CB 0.190 69.043 68.868 -0.026 0.000 0.976 603 T HN 0.335 nan 8.240 nan 0.000 0.539 604 L N 2.947 124.133 121.223 -0.062 0.000 2.426 604 L HA 0.347 4.687 4.340 -0.001 0.000 0.271 604 L C 1.743 178.586 176.870 -0.046 0.000 1.169 604 L CA 0.130 54.929 54.840 -0.068 0.000 0.836 604 L CB 0.281 42.292 42.059 -0.080 0.000 1.112 604 L HN 1.059 nan 8.230 nan 0.000 0.465 605 T N -3.755 110.774 114.554 -0.041 0.000 3.043 605 T HA 0.155 4.505 4.350 -0.001 0.000 0.272 605 T C 0.616 175.302 174.700 -0.022 0.000 0.990 605 T CA 0.113 62.195 62.100 -0.030 0.000 0.897 605 T CB -0.053 68.800 68.868 -0.024 0.000 1.111 605 T HN 0.593 nan 8.240 nan 0.000 0.529 606 S N 1.056 116.744 115.700 -0.020 0.000 2.576 606 S HA 0.181 4.650 4.470 -0.001 0.000 0.272 606 S C 1.087 175.696 174.600 0.015 0.000 1.352 606 S CA -0.482 57.716 58.200 -0.002 0.000 1.021 606 S CB 1.284 64.481 63.200 -0.005 0.000 0.887 606 S HN 0.399 nan 8.310 nan 0.000 0.542 607 E N -0.220 120.010 120.200 0.048 0.000 2.106 607 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 607 E C 1.998 178.707 176.600 0.183 0.000 0.984 607 E CA 1.172 57.628 56.400 0.094 0.000 0.806 607 E CB -0.159 29.638 29.700 0.162 0.000 0.750 607 E HN 0.814 nan 8.360 nan 0.000 0.458 608 c N 0.806 119.514 118.600 0.180 0.000 2.437 608 c HA 0.071 4.641 4.570 -0.001 0.000 0.283 608 c C 1.694 175.843 174.090 0.099 0.000 1.424 608 c CA 0.313 56.757 56.329 0.191 0.000 1.782 608 c CB -0.923 41.638 42.510 0.086 0.000 1.833 608 c HN 0.227 nan 8.230 nan 0.000 0.532 609 S N 0.142 115.867 115.700 0.042 0.000 2.632 609 S HA 0.360 4.830 4.470 -0.001 0.000 0.267 609 S C 1.208 175.791 174.600 -0.028 0.000 1.276 609 S CA 0.046 58.248 58.200 0.003 0.000 0.998 609 S CB 0.451 63.643 63.200 -0.015 0.000 0.953 609 S HN 0.740 nan 8.310 nan 0.000 0.547 610 R N 0.639 121.113 120.500 -0.043 0.000 4.004 610 R HA -0.218 4.122 4.340 -0.001 0.000 0.338 610 R C -0.370 175.855 176.300 -0.126 0.000 1.238 610 R CA 2.066 58.122 56.100 -0.072 0.000 1.029 610 R CB -2.259 28.002 30.300 -0.066 0.000 1.451 610 R HN 0.563 nan 8.270 nan 0.000 0.566 611 L N -0.524 120.607 121.223 -0.154 0.000 2.713 611 L HA 0.276 4.616 4.340 -0.001 0.000 0.223 611 L C 0.830 177.590 176.870 -0.184 0.000 1.040 611 L CA 1.151 55.791 54.840 -0.333 0.000 0.894 611 L CB 0.213 41.823 42.059 -0.748 0.000 1.361 611 L HN 0.361 nan 8.230 nan 0.000 0.490 612 c N 3.696 122.344 118.600 0.081 0.000 2.492 612 c HA 0.424 4.994 4.570 -0.001 0.000 0.362 612 c C 0.381 174.478 174.090 0.012 0.000 1.207 612 c CA -0.676 55.774 56.329 0.202 0.000 1.626 612 c CB -1.645 41.002 42.510 0.227 0.000 2.239 612 c HN 0.148 nan 8.230 nan 0.000 0.547 613 R N 4.224 124.690 120.500 -0.058 0.000 2.668 613 R HA 0.382 4.722 4.340 -0.001 0.000 0.279 613 R C -0.002 176.126 176.300 -0.287 0.000 0.976 613 R CA -0.677 55.330 56.100 -0.156 0.000 0.978 613 R CB 0.207 30.390 30.300 -0.195 0.000 1.133 613 R HN 0.896 nan 8.270 nan 0.000 0.484 614 N N -0.239 118.261 118.700 -0.332 0.000 2.573 614 N HA -0.116 4.624 4.740 -0.001 0.000 0.275 614 N C -0.301 175.025 175.510 -0.307 0.000 1.208 614 N CA 1.198 53.955 53.050 -0.488 0.000 0.688 614 N CB -0.571 37.165 38.487 -1.252 0.000 0.882 614 N HN 1.086 nan 8.380 nan 0.000 0.548 615 G N -0.461 108.270 108.800 -0.115 0.000 2.357 615 G HA2 0.175 4.134 3.960 -0.001 0.000 0.643 615 G HA3 0.175 4.134 3.960 -0.001 0.000 0.643 615 G C -0.793 174.130 174.900 0.039 0.000 1.358 615 G CA -0.541 44.553 45.100 -0.010 0.000 0.986 615 G HN 0.705 nan 8.290 nan 0.000 0.620 616 Y N -2.125 118.166 120.300 -0.015 0.000 2.418 616 Y HA 0.795 5.345 4.550 -0.001 0.000 0.327 616 Y C 0.579 176.481 175.900 0.003 0.000 1.309 616 Y CA -1.295 56.803 58.100 -0.002 0.000 1.423 616 Y CB 1.364 39.831 38.460 0.011 0.000 1.423 616 Y HN 1.041 nan 8.280 nan 0.000 0.532 617 c N 3.332 122.026 118.600 0.157 0.000 2.547 617 c HA 0.458 5.028 4.570 -0.001 0.000 0.327 617 c C 0.041 174.213 174.090 0.135 0.000 1.076 617 c CA -0.034 56.327 56.329 0.052 0.000 1.390 617 c CB -1.178 41.368 42.510 0.060 0.000 1.918 617 c HN 1.100 nan 8.230 nan 0.000 0.438 618 T N 3.532 118.139 114.554 0.089 0.000 2.856 618 T HA 0.242 4.592 4.350 -0.001 0.000 0.306 618 T C -1.520 173.240 174.700 0.100 0.000 1.062 618 T CA -0.674 61.528 62.100 0.170 0.000 1.083 618 T CB 0.757 69.704 68.868 0.133 0.000 0.984 618 T HN 0.473 nan 8.240 nan 0.000 0.542 619 P HA -0.044 nan 4.420 nan 0.000 0.223 619 P C 1.488 178.751 177.300 -0.061 0.000 1.144 619 P CA 1.035 64.099 63.100 -0.061 0.000 0.783 619 P CB -0.257 31.408 31.700 -0.059 0.000 0.771 620 T N -5.979 108.594 114.554 0.031 0.000 3.081 620 T HA 0.311 4.660 4.350 -0.001 0.000 0.255 620 T C 1.579 176.286 174.700 0.012 0.000 1.113 620 T CA 0.637 62.757 62.100 0.033 0.000 1.082 620 T CB -0.525 68.377 68.868 0.057 0.000 0.939 620 T HN 0.212 nan 8.240 nan 0.000 0.506 621 G N 1.439 110.242 108.800 0.004 0.000 2.179 621 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.220 621 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.220 621 G C -0.078 174.803 174.900 -0.031 0.000 0.990 621 G CA -0.460 44.638 45.100 -0.003 0.000 0.646 621 G HN 0.509 nan 8.290 nan 0.000 0.517 622 K N 0.802 121.174 120.400 -0.046 0.000 2.349 622 K HA 0.393 4.713 4.320 -0.001 0.000 0.289 622 K C 0.476 176.982 176.600 -0.156 0.000 1.064 622 K CA -0.379 55.846 56.287 -0.103 0.000 0.947 622 K CB 1.110 33.562 32.500 -0.080 0.000 1.007 622 K HN 0.394 nan 8.250 nan 0.000 0.478 623 c N 5.084 123.556 118.600 -0.213 0.000 2.442 623 c HA 0.231 4.800 4.570 -0.001 0.000 0.362 623 c C 0.554 174.471 174.090 -0.288 0.000 1.242 623 c CA -0.639 55.553 56.329 -0.229 0.000 1.741 623 c CB -1.357 41.026 42.510 -0.212 0.000 2.378 623 c HN 0.756 nan 8.230 nan 0.000 0.549 624 c N 5.587 123.924 118.600 -0.438 0.000 2.370 624 c HA 0.551 5.121 4.570 -0.001 0.000 0.354 624 c C 0.458 174.350 174.090 -0.329 0.000 1.218 624 c CA -0.561 55.466 56.329 -0.504 0.000 2.154 624 c CB -0.345 41.540 42.510 -1.041 0.000 2.391 624 c HN 0.943 nan 8.230 nan 0.000 0.540 625 c N 3.034 121.542 118.600 -0.152 0.000 2.319 625 c HA 0.531 5.100 4.570 -0.001 0.000 0.335 625 c C 0.713 174.849 174.090 0.077 0.000 1.274 625 c CA -0.570 55.751 56.329 -0.012 0.000 1.806 625 c CB 0.060 42.611 42.510 0.068 0.000 2.329 625 c HN 1.035 nan 8.230 nan 0.000 0.524 626 S N 4.404 120.181 115.700 0.129 0.000 2.572 626 S HA 0.250 4.720 4.470 -0.001 0.000 0.279 626 S C -2.456 172.305 174.600 0.268 0.000 1.341 626 S CA -0.753 57.566 58.200 0.198 0.000 1.043 626 S CB -0.297 63.017 63.200 0.191 0.000 0.887 626 S HN 0.668 nan 8.310 nan 0.000 0.516 627 P HA 0.099 nan 4.420 nan 0.000 0.263 627 P C 0.941 178.300 177.300 0.097 0.000 1.168 627 P CA 1.344 64.513 63.100 0.116 0.000 0.759 627 P CB -0.271 31.472 31.700 0.072 0.000 0.782 628 G N 0.650 109.450 108.800 -0.000 0.000 2.160 628 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.244 628 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.244 628 G C -0.794 173.873 174.900 -0.388 0.000 1.022 628 G CA -0.452 44.538 45.100 -0.183 0.000 0.741 628 G HN 0.455 nan 8.290 nan 0.000 0.508 629 W N -0.221 121.079 121.300 -0.000 0.000 3.138 629 W HA 0.634 5.294 4.660 -0.001 0.000 0.331 629 W C 0.146 176.659 176.519 -0.010 0.000 1.166 629 W CA -0.537 56.807 57.345 -0.000 0.000 1.212 629 W CB 1.309 30.773 29.460 0.006 0.000 1.399 629 W HN 0.403 nan 8.180 nan 0.000 0.514 630 E N 1.452 121.802 120.200 0.250 0.000 2.446 630 E HA 0.851 5.200 4.350 -0.001 0.000 0.269 630 E C 0.205 176.878 176.600 0.122 0.000 0.977 630 E CA -0.852 55.625 56.400 0.130 0.000 0.854 630 E CB 1.840 31.577 29.700 0.062 0.000 1.545 630 E HN 0.759 nan 8.360 nan 0.000 0.448 631 G N 0.460 109.295 108.800 0.059 0.000 2.549 631 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.404 631 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.404 631 G C -0.488 174.404 174.900 -0.013 0.000 1.292 631 G CA 0.082 45.211 45.100 0.048 0.000 0.935 631 G HN 0.557 nan 8.290 nan 0.000 0.512 632 D N -0.490 119.893 120.400 -0.028 0.000 2.162 632 D HA 0.168 4.808 4.640 -0.001 0.000 0.203 632 D C 1.549 177.563 176.300 -0.477 0.000 0.967 632 D CA 1.622 55.484 54.000 -0.231 0.000 0.840 632 D CB -0.024 40.665 40.800 -0.185 0.000 0.972 632 D HN 0.260 nan 8.370 nan 0.000 0.482 633 F N -0.478 119.457 119.950 -0.025 0.000 2.805 633 F HA 0.249 4.776 4.527 -0.001 0.000 0.317 633 F C 0.142 175.900 175.800 -0.070 0.000 1.146 633 F CA -0.627 57.341 58.000 -0.052 0.000 1.265 633 F CB 0.184 39.153 39.000 -0.052 0.000 0.992 633 F HN -0.123 nan 8.300 nan 0.000 0.511 634 c N 0.715 119.360 118.600 0.075 0.000 4.365 634 c HA -0.223 4.346 4.570 -0.001 0.000 0.299 634 c C 2.130 176.270 174.090 0.084 0.000 1.409 634 c CA 0.031 56.406 56.329 0.077 0.000 2.007 634 c CB -2.174 40.305 42.510 -0.052 0.000 1.264 634 c HN 0.529 nan 8.230 nan 0.000 0.777 635 R N 0.336 120.930 120.500 0.157 0.000 2.100 635 R HA 0.029 4.369 4.340 -0.001 0.000 0.220 635 R C 0.991 177.493 176.300 0.337 0.000 1.091 635 R CA 1.034 57.227 56.100 0.154 0.000 0.986 635 R CB -0.541 29.834 30.300 0.126 0.000 0.888 635 R HN 0.687 nan 8.270 nan 0.000 0.444 636 T N 1.402 116.145 114.554 0.315 0.000 2.889 636 T HA 0.536 4.886 4.350 -0.001 0.000 0.291 636 T C -0.025 174.836 174.700 0.268 0.000 0.995 636 T CA -0.501 61.751 62.100 0.254 0.000 1.092 636 T CB 1.931 70.875 68.868 0.126 0.000 0.954 636 T HN 0.183 nan 8.240 nan 0.000 0.506 637 A N 2.735 125.555 122.820 -0.001 0.000 2.301 637 A HA 0.572 4.891 4.320 -0.001 0.000 0.312 637 A C 0.181 177.595 177.584 -0.285 0.000 1.182 637 A CA -0.763 51.006 52.037 -0.447 0.000 0.826 637 A CB 0.567 19.155 19.000 -0.687 0.000 1.134 637 A HN 0.786 nan 8.150 nan 0.000 0.501 638 K N 0.836 121.037 120.400 -0.331 0.000 2.143 638 K HA 0.510 4.829 4.320 -0.001 0.000 0.272 638 K C -1.464 175.016 176.600 -0.200 0.000 1.001 638 K CA -0.351 55.817 56.287 -0.198 0.000 0.915 638 K CB 0.852 33.265 32.500 -0.144 0.000 1.047 638 K HN 0.676 nan 8.250 nan 0.000 0.458 639 c N 3.858 122.375 118.600 -0.137 0.000 2.654 639 c HA 0.217 4.787 4.570 -0.001 0.000 0.315 639 c C 0.886 174.923 174.090 -0.090 0.000 1.054 639 c CA -0.685 55.573 56.329 -0.118 0.000 1.419 639 c CB 0.279 42.723 42.510 -0.110 0.000 1.889 639 c HN 0.983 nan 8.230 nan 0.000 0.447 640 E N 2.192 122.343 120.200 -0.082 0.000 2.208 640 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 640 E C -0.327 176.238 176.600 -0.058 0.000 0.988 640 E CA 1.126 57.487 56.400 -0.064 0.000 0.828 640 E CB -0.030 29.637 29.700 -0.056 0.000 0.763 640 E HN 0.691 nan 8.360 nan 0.000 0.478 641 P HA 0.164 nan 4.420 nan 0.000 0.240 641 P C -0.532 176.725 177.300 -0.071 0.000 1.190 641 P CA 0.564 63.628 63.100 -0.060 0.000 0.781 641 P CB 0.456 32.121 31.700 -0.057 0.000 0.931 642 A N -0.769 122.005 122.820 -0.076 0.000 2.406 642 A HA -0.113 4.207 4.320 -0.001 0.000 0.675 642 A C 0.089 177.614 177.584 -0.099 0.000 0.167 642 A CA -0.387 51.599 52.037 -0.084 0.000 0.098 642 A CB -2.257 16.695 19.000 -0.080 0.000 3.910 642 A HN 0.374 nan 8.150 nan 0.000 0.539 643 c N 5.007 123.548 118.600 -0.098 0.000 2.576 643 c HA 0.632 5.202 4.570 -0.001 0.000 0.401 643 c C 1.253 175.259 174.090 -0.140 0.000 1.314 643 c CA 0.076 56.340 56.329 -0.107 0.000 1.855 643 c CB -0.337 42.120 42.510 -0.088 0.000 2.537 643 c HN 0.997 nan 8.230 nan 0.000 0.578 644 R N 1.712 122.097 120.500 -0.192 0.000 2.893 644 R HA 0.428 4.767 4.340 -0.001 0.000 0.245 644 R C -0.242 175.878 176.300 -0.301 0.000 1.192 644 R CA -0.575 55.345 56.100 -0.299 0.000 1.077 644 R CB 0.027 30.043 30.300 -0.473 0.000 1.253 644 R HN 0.919 nan 8.270 nan 0.000 0.505 645 H N -0.793 118.134 119.070 -0.238 0.000 2.713 645 H HA -0.154 4.401 4.556 -0.001 0.000 0.311 645 H C 0.808 175.891 175.328 -0.409 0.000 1.175 645 H CA 0.692 56.487 56.048 -0.421 0.000 1.143 645 H CB -1.581 27.695 29.762 -0.810 0.000 1.434 645 H HN 1.158 nan 8.280 nan 0.000 0.418 646 G N -1.121 107.593 108.800 -0.144 0.000 2.153 646 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.252 646 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.252 646 G C 0.747 175.588 174.900 -0.099 0.000 0.994 646 G CA 0.375 45.409 45.100 -0.111 0.000 0.698 646 G HN 1.002 nan 8.290 nan 0.000 0.521 647 G N -1.393 107.341 108.800 -0.110 0.000 2.569 647 G HA2 0.584 4.543 3.960 -0.001 0.000 0.249 647 G HA3 0.584 4.543 3.960 -0.001 0.000 0.249 647 G C -0.180 174.685 174.900 -0.058 0.000 1.216 647 G CA 0.238 45.293 45.100 -0.075 0.000 0.845 647 G HN 1.023 nan 8.290 nan 0.000 0.568 648 V N 0.327 120.216 119.914 -0.041 0.000 2.487 648 V HA 0.255 4.375 4.120 -0.001 0.000 0.298 648 V C 0.039 176.108 176.094 -0.042 0.000 1.028 648 V CA -1.008 61.271 62.300 -0.035 0.000 0.860 648 V CB 1.534 33.346 31.823 -0.018 0.000 0.991 648 V HN 0.926 nan 8.190 nan 0.000 0.427 649 c N 6.433 125.000 118.600 -0.055 0.000 2.416 649 c HA 0.427 4.996 4.570 -0.001 0.000 0.355 649 c C 1.622 175.663 174.090 -0.081 0.000 1.211 649 c CA 0.198 56.479 56.329 -0.081 0.000 1.699 649 c CB -0.812 41.637 42.510 -0.103 0.000 2.310 649 c HN 0.832 nan 8.230 nan 0.000 0.539 650 V N 4.709 124.578 119.914 -0.075 0.000 2.581 650 V HA 0.331 4.450 4.120 -0.001 0.000 0.240 650 V C 1.040 177.077 176.094 -0.095 0.000 1.054 650 V CA 0.556 62.832 62.300 -0.041 0.000 1.076 650 V CB -0.711 31.114 31.823 0.002 0.000 0.748 650 V HN 0.775 nan 8.190 nan 0.000 0.474 651 R N 0.733 121.139 120.500 -0.157 0.000 2.919 651 R HA 0.517 4.856 4.340 -0.001 0.000 0.260 651 R C -2.857 173.201 176.300 -0.403 0.000 1.067 651 R CA -2.443 53.485 56.100 -0.286 0.000 1.003 651 R CB 0.876 31.139 30.300 -0.063 0.000 1.192 651 R HN 0.110 nan 8.270 nan 0.000 0.488 652 P HA -0.134 nan 4.420 nan 0.000 0.258 652 P C -0.616 176.558 177.300 -0.210 0.000 1.187 652 P CA 0.652 63.507 63.100 -0.408 0.000 0.767 652 P CB 0.189 31.671 31.700 -0.363 0.000 0.770 653 N N -1.054 117.540 118.700 -0.177 0.000 2.922 653 N HA -0.224 4.515 4.740 -0.001 0.000 0.231 653 N C 0.343 175.801 175.510 -0.087 0.000 0.889 653 N CA 1.531 54.514 53.050 -0.112 0.000 1.027 653 N CB -1.374 37.064 38.487 -0.083 0.000 1.059 653 N HN 0.470 nan 8.380 nan 0.000 0.613 654 K N 0.660 121.003 120.400 -0.095 0.000 2.270 654 K HA 0.423 4.743 4.320 -0.001 0.000 0.276 654 K C -0.535 176.026 176.600 -0.065 0.000 1.023 654 K CA -0.094 56.156 56.287 -0.062 0.000 0.955 654 K CB 0.915 33.387 32.500 -0.047 0.000 0.975 654 K HN 0.321 nan 8.250 nan 0.000 0.471 655 c N 5.717 124.295 118.600 -0.038 0.000 2.716 655 c HA 0.420 4.990 4.570 -0.001 0.000 0.366 655 c C -1.457 172.626 174.090 -0.012 0.000 1.073 655 c CA -1.043 55.265 56.329 -0.035 0.000 1.260 655 c CB -0.046 42.439 42.510 -0.042 0.000 1.755 655 c HN 0.916 nan 8.230 nan 0.000 0.475 656 L N 6.910 128.128 121.223 -0.009 0.000 2.257 656 L HA 0.670 5.010 4.340 -0.001 0.000 0.290 656 L C -0.142 176.736 176.870 0.013 0.000 1.044 656 L CA 0.161 55.007 54.840 0.009 0.000 0.810 656 L CB 0.250 42.316 42.059 0.011 0.000 1.193 656 L HN 0.810 nan 8.230 nan 0.000 0.425 657 c N 3.895 122.518 118.600 0.038 0.000 2.370 657 c HA 0.457 5.026 4.570 -0.001 0.000 0.354 657 c C 0.387 174.529 174.090 0.085 0.000 1.218 657 c CA -1.044 55.321 56.329 0.060 0.000 2.154 657 c CB 1.027 43.607 42.510 0.117 0.000 2.391 657 c HN 0.663 nan 8.230 nan 0.000 0.540 658 K N 1.732 122.186 120.400 0.089 0.000 2.202 658 K HA 0.140 4.459 4.320 -0.001 0.000 0.264 658 K C 0.170 176.913 176.600 0.239 0.000 1.010 658 K CA -0.016 56.346 56.287 0.126 0.000 0.940 658 K CB 0.501 33.054 32.500 0.087 0.000 0.983 658 K HN 0.702 nan 8.250 nan 0.000 0.475 659 K N 0.289 120.790 120.400 0.169 0.000 2.550 659 K HA -0.098 4.222 4.320 -0.001 0.000 0.280 659 K C 0.698 177.397 176.600 0.165 0.000 0.987 659 K CA 1.553 57.923 56.287 0.138 0.000 1.048 659 K CB -0.077 32.472 32.500 0.082 0.000 0.879 659 K HN 0.800 nan 8.250 nan 0.000 0.491 660 G N 2.654 111.494 108.800 0.067 0.000 2.213 660 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.226 660 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.226 660 G C -0.806 173.965 174.900 -0.215 0.000 0.992 660 G CA -0.025 45.013 45.100 -0.103 0.000 0.632 660 G HN 0.565 nan 8.290 nan 0.000 0.511 661 Y N -0.489 119.888 120.300 0.128 0.000 2.393 661 Y HA 0.820 5.370 4.550 -0.001 0.000 0.341 661 Y C 0.223 176.187 175.900 0.106 0.000 0.988 661 Y CA -1.123 57.066 58.100 0.148 0.000 1.078 661 Y CB 1.869 40.414 38.460 0.142 0.000 1.203 661 Y HN 0.160 nan 8.280 nan 0.000 0.453 662 L N 1.305 122.680 121.223 0.253 0.000 2.303 662 L HA 0.934 5.274 4.340 -0.001 0.000 0.256 662 L C -0.017 176.957 176.870 0.173 0.000 1.034 662 L CA -0.404 54.540 54.840 0.174 0.000 0.832 662 L CB 2.352 44.487 42.059 0.128 0.000 1.403 662 L HN 0.785 nan 8.230 nan 0.000 0.419 663 G N 0.807 109.684 108.800 0.128 0.000 2.629 663 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.686 663 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.686 663 G C -2.396 172.532 174.900 0.045 0.000 1.232 663 G CA -0.370 44.788 45.100 0.096 0.000 0.803 663 G HN 0.482 nan 8.290 nan 0.000 0.638 664 P HA -0.070 nan 4.420 nan 0.000 0.225 664 P C 0.875 178.161 177.300 -0.023 0.000 1.148 664 P CA 1.445 64.545 63.100 -0.001 0.000 0.779 664 P CB 0.178 31.875 31.700 -0.006 0.000 0.780 665 Q N -2.276 117.501 119.800 -0.038 0.000 2.139 665 Q HA 0.233 4.573 4.340 -0.001 0.000 0.219 665 Q C 0.350 176.316 176.000 -0.057 0.000 0.805 665 Q CA 0.079 55.844 55.803 -0.064 0.000 1.024 665 Q CB -0.419 28.263 28.738 -0.094 0.000 1.163 665 Q HN 0.086 nan 8.270 nan 0.000 0.485 666 c N 1.417 120.022 118.600 0.008 0.000 4.456 666 c HA -0.145 4.425 4.570 -0.001 0.000 0.288 666 c C 1.805 176.002 174.090 0.178 0.000 1.374 666 c CA 0.920 57.315 56.329 0.108 0.000 1.956 666 c CB -2.043 40.508 42.510 0.068 0.000 1.255 666 c HN 0.705 nan 8.230 nan 0.000 0.788 667 E N 0.701 120.903 120.200 0.003 0.000 2.427 667 E HA -0.073 4.277 4.350 -0.001 0.000 0.196 667 E C 0.178 176.767 176.600 -0.018 0.000 1.028 667 E CA 1.060 57.404 56.400 -0.093 0.000 0.864 667 E CB -0.094 29.417 29.700 -0.314 0.000 0.813 667 E HN 0.894 nan 8.360 nan 0.000 0.514 668 H N -0.286 118.930 119.070 0.244 0.000 2.489 668 H HA 0.366 4.921 4.556 -0.001 0.000 0.343 668 H C -0.518 174.930 175.328 0.200 0.000 1.086 668 H CA -0.682 55.481 56.048 0.191 0.000 1.198 668 H CB 1.628 31.452 29.762 0.102 0.000 1.490 668 H HN 0.103 nan 8.280 nan 0.000 0.504 669 H N 0.000 119.153 119.070 0.139 0.000 2.539 669 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 669 H CA 0.000 55.990 56.048 -0.097 0.000 1.023 669 H CB 0.000 29.642 29.762 -0.199 0.000 1.292 669 H HN 0.000 nan 8.280 nan 0.000 0.496