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 3ho4_1_B DATA FIRST_RESID 214 DATA SEQUENCE HNcFcIQEVV SGLRQPVGAL HSGDGSQRLF ILEKEGYVKI LTPEGEIFKE DATA SEQUENCE PYLDIHKLVQ SGIKGGDERG LLSLAFHPNY KKNGKLYVSY TTXXXXXXXX DATA SEQUENCE XHDHILRVVE YTVSRKNPHQ VDLRTARVFL EVAELHRKHL GGQLLFGPDG DATA SEQUENCE FLYIILGDGX ITLDDXEEXD GLSDFTGSVL RLDVDTDXcN VPYSIPRSNP DATA SEQUENCE HFNSTNQPPE VFAHGLHDPG RcAVDRHXXX XXXNLTILcS DSNGKNRSSA DATA SEQUENCE RILQIIKGKD YESEPSLLEF KPFSNGPLVG GFVYRGcQSE RLYGSYVFGD DATA SEQUENCE RNGNFLTLQQ SPVTKQWQEK PLcLGTSGSc RGYFSGHILG FGEDELGEVY DATA SEQUENCE ILSSSKSXTQ THNGKLYKIV DPKRPLXPEE cRATVQPAQT LTSEcSRLcR DATA SEQUENCE NGYcTPTGKc ccSPGWEGDF cRTAKcEPAc RHGGVcVRPN KcLcKKGYLG DATA SEQUENCE PQcEHHH 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 -0.039 0.000 0.993 214 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 214 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 215 N N 1.549 120.278 118.700 0.049 0.000 2.351 215 N HA 0.141 4.881 4.740 0.000 0.000 0.254 215 N C -0.551 174.931 175.510 -0.047 0.000 1.241 215 N CA 0.040 53.078 53.050 -0.019 0.000 0.883 215 N CB 0.722 39.212 38.487 0.005 0.000 1.202 215 N HN 0.408 nan 8.380 nan 0.000 0.512 216 c N 0.731 119.322 118.600 -0.015 0.000 2.604 216 c HA 0.372 4.942 4.570 0.000 0.000 0.396 216 c C 1.047 175.068 174.090 -0.115 0.000 1.282 216 c CA -0.286 56.060 56.329 0.029 0.000 2.292 216 c CB -0.512 42.036 42.510 0.063 0.000 2.633 216 c HN 0.199 nan 8.230 nan 0.000 0.620 217 F N 0.006 119.937 119.950 -0.033 0.000 2.377 217 F HA 0.564 5.091 4.527 0.000 0.000 0.335 217 F C 0.662 176.419 175.800 -0.072 0.000 1.099 217 F CA -0.364 57.589 58.000 -0.078 0.000 1.072 217 F CB 0.584 39.501 39.000 -0.140 0.000 1.417 217 F HN 0.484 nan 8.300 nan 0.000 0.495 218 c N 1.715 120.390 118.600 0.125 0.000 2.701 218 c HA 0.704 5.274 4.570 0.000 0.000 0.336 218 c C -1.125 172.965 174.090 -0.001 0.000 1.123 218 c CA -0.687 55.653 56.329 0.018 0.000 1.326 218 c CB 0.038 42.533 42.510 -0.024 0.000 1.833 218 c HN 0.510 nan 8.230 nan 0.000 0.473 219 I N 4.377 124.932 120.570 -0.025 0.000 2.362 219 I HA 0.493 4.664 4.170 0.000 0.000 0.289 219 I C -0.100 176.044 176.117 0.045 0.000 0.994 219 I CA 0.357 61.644 61.300 -0.021 0.000 1.158 219 I CB 1.597 39.555 38.000 -0.071 0.000 1.315 219 I HN 0.650 nan 8.210 nan 0.000 0.451 220 Q N 4.948 124.811 119.800 0.106 0.000 2.331 220 Q HA 0.348 4.688 4.340 0.000 0.000 0.267 220 Q C -0.689 175.430 176.000 0.199 0.000 1.006 220 Q CA -0.581 55.294 55.803 0.121 0.000 0.818 220 Q CB 1.457 30.218 28.738 0.037 0.000 1.276 220 Q HN 0.535 nan 8.270 nan 0.000 0.450 221 E N 3.219 123.507 120.200 0.147 0.000 2.217 221 E HA 0.123 4.473 4.350 0.000 0.000 0.279 221 E C -0.344 176.192 176.600 -0.107 0.000 1.068 221 E CA -0.144 56.191 56.400 -0.108 0.000 0.882 221 E CB 0.730 30.356 29.700 -0.125 0.000 1.039 221 E HN 0.653 nan 8.360 nan 0.000 0.418 222 V N 4.534 124.365 119.914 -0.139 0.000 2.490 222 V HA 0.082 4.202 4.120 0.000 0.000 0.238 222 V C 0.324 176.352 176.094 -0.110 0.000 1.056 222 V CA 0.254 62.516 62.300 -0.064 0.000 1.075 222 V CB 0.758 32.598 31.823 0.028 0.000 0.746 222 V HN 0.457 nan 8.190 nan 0.000 0.479 223 V N 0.350 120.168 119.914 -0.160 0.000 2.925 223 V HA 0.664 4.784 4.120 0.000 0.000 0.311 223 V C -0.298 175.695 176.094 -0.169 0.000 1.104 223 V CA -0.008 62.205 62.300 -0.145 0.000 0.954 223 V CB 2.376 34.117 31.823 -0.137 0.000 1.022 223 V HN 0.539 nan 8.190 nan 0.000 0.427 224 S N 1.730 117.357 115.700 -0.122 0.000 2.855 224 S HA 0.817 5.287 4.470 0.000 0.000 0.308 224 S C 0.972 175.537 174.600 -0.059 0.000 1.077 224 S CA -0.007 58.135 58.200 -0.096 0.000 0.896 224 S CB 1.339 64.495 63.200 -0.073 0.000 1.339 224 S HN 2.381 nan 8.310 nan 0.000 0.602 225 G N -0.095 108.689 108.800 -0.028 0.000 2.187 225 G HA2 -0.224 3.736 3.960 0.000 0.000 0.261 225 G HA3 -0.224 3.736 3.960 0.000 0.000 0.261 225 G C -0.001 174.899 174.900 0.000 0.000 1.000 225 G CA 0.800 45.898 45.100 -0.003 0.000 0.718 225 G HN 0.669 nan 8.290 nan 0.000 0.519 226 L N -0.930 120.278 121.223 -0.025 0.000 2.475 226 L HA 0.573 4.913 4.340 0.000 0.000 0.250 226 L C 1.274 178.104 176.870 -0.067 0.000 1.224 226 L CA -0.497 54.318 54.840 -0.040 0.000 0.821 226 L CB 0.431 42.462 42.059 -0.047 0.000 1.141 226 L HN 0.389 nan 8.230 nan 0.000 0.494 227 R N 0.667 121.098 120.500 -0.115 0.000 2.412 227 R HA 0.299 4.639 4.340 0.000 0.000 0.304 227 R C -1.103 175.125 176.300 -0.120 0.000 1.066 227 R CA -0.766 55.191 56.100 -0.238 0.000 0.923 227 R CB 0.997 30.997 30.300 -0.500 0.000 1.156 227 R HN 0.491 nan 8.270 nan 0.000 0.513 228 Q N 2.121 121.871 119.800 -0.084 0.000 2.434 228 Q HA -0.122 4.219 4.340 0.000 0.000 0.366 228 Q C -1.984 174.016 176.000 -0.001 0.000 1.398 228 Q CA 0.314 56.102 55.803 -0.025 0.000 1.074 228 Q CB -0.635 28.092 28.738 -0.018 0.000 1.236 228 Q HN 0.564 nan 8.270 nan 0.000 0.329 229 P HA 0.003 nan 4.420 nan 0.000 0.268 229 P C 0.341 177.649 177.300 0.014 0.000 1.205 229 P CA 0.012 63.117 63.100 0.008 0.000 0.771 229 P CB 1.156 32.855 31.700 -0.003 0.000 0.858 230 V N 1.531 121.459 119.914 0.024 0.000 3.523 230 V HA 0.380 4.500 4.120 0.000 0.000 0.255 230 V C 1.048 177.159 176.094 0.029 0.000 1.226 230 V CA 1.379 63.695 62.300 0.027 0.000 1.092 230 V CB 0.135 31.984 31.823 0.042 0.000 0.817 230 V HN 0.988 nan 8.190 nan 0.000 0.458 231 G N -0.746 108.073 108.800 0.032 0.000 2.336 231 G HA2 0.616 4.576 3.960 0.000 0.000 0.300 231 G HA3 0.616 4.576 3.960 0.000 0.000 0.300 231 G C -1.686 173.243 174.900 0.047 0.000 1.375 231 G CA 0.135 45.266 45.100 0.051 0.000 0.885 231 G HN 0.694 nan 8.290 nan 0.000 0.599 232 A N -0.558 122.297 122.820 0.057 0.000 2.549 232 A HA 1.037 5.357 4.320 0.000 0.000 0.297 232 A C -0.547 177.088 177.584 0.085 0.000 1.061 232 A CA 0.095 52.157 52.037 0.043 0.000 0.690 232 A CB 1.495 20.453 19.000 -0.070 0.000 1.287 232 A HN 2.388 nan 8.150 nan 0.000 0.402 233 L N -0.573 120.735 121.223 0.141 0.000 2.503 233 L HA 0.843 5.183 4.340 0.000 0.000 0.248 233 L C -0.586 176.451 176.870 0.278 0.000 1.126 233 L CA -1.081 53.868 54.840 0.181 0.000 0.929 233 L CB 1.755 43.885 42.059 0.120 0.000 1.544 233 L HN 0.975 nan 8.230 nan 0.000 0.404 234 H N -1.147 117.993 119.070 0.116 0.000 2.797 234 H HA 0.519 5.075 4.556 0.000 0.000 0.362 234 H C -0.475 174.706 175.328 -0.246 0.000 1.183 234 H CA -0.338 55.733 56.048 0.038 0.000 1.197 234 H CB 1.685 31.450 29.762 0.006 0.000 1.835 234 H HN 0.727 nan 8.280 nan 0.000 0.567 235 S N -0.799 114.509 115.700 -0.653 0.000 2.524 235 S HA 0.171 4.641 4.470 0.000 0.000 0.216 235 S C 1.438 175.777 174.600 -0.436 0.000 0.987 235 S CA 0.109 57.596 58.200 -1.190 0.000 0.909 235 S CB -0.337 61.791 63.200 -1.786 0.000 0.781 235 S HN 1.215 nan 8.310 nan 0.000 0.521 236 G N 3.235 112.027 108.800 -0.014 0.000 2.314 236 G HA2 -0.239 3.721 3.960 0.000 0.000 0.292 236 G HA3 -0.239 3.721 3.960 0.000 0.000 0.292 236 G C 0.104 175.044 174.900 0.067 0.000 1.059 236 G CA 0.449 45.637 45.100 0.146 0.000 0.982 236 G HN 0.738 nan 8.290 nan 0.000 0.505 237 D N -1.851 118.583 120.400 0.058 0.000 2.469 237 D HA 0.392 5.032 4.640 0.000 0.000 0.213 237 D C 1.707 178.046 176.300 0.066 0.000 1.135 237 D CA 0.899 54.951 54.000 0.087 0.000 0.834 237 D CB -0.174 40.719 40.800 0.155 0.000 1.009 237 D HN 1.492 nan 8.370 nan 0.000 0.507 238 G N 0.834 109.666 108.800 0.053 0.000 2.424 238 G HA2 -0.245 3.715 3.960 0.000 0.000 0.207 238 G HA3 -0.245 3.715 3.960 0.000 0.000 0.207 238 G C 0.382 175.297 174.900 0.026 0.000 1.061 238 G CA 0.129 45.249 45.100 0.034 0.000 0.657 238 G HN 0.870 nan 8.290 nan 0.000 0.508 239 S N 0.899 116.622 115.700 0.038 0.000 2.533 239 S HA 0.478 4.948 4.470 0.000 0.000 0.282 239 S C 0.544 175.152 174.600 0.013 0.000 1.304 239 S CA 0.497 58.717 58.200 0.034 0.000 1.063 239 S CB 1.547 64.784 63.200 0.061 0.000 0.881 239 S HN 0.469 nan 8.310 nan 0.000 0.493 240 Q N 1.509 121.301 119.800 -0.014 0.000 2.283 240 Q HA 0.164 4.504 4.340 0.000 0.000 0.223 240 Q C 0.092 176.054 176.000 -0.063 0.000 0.918 240 Q CA 0.038 55.818 55.803 -0.039 0.000 0.952 240 Q CB -0.142 28.568 28.738 -0.046 0.000 1.030 240 Q HN 0.569 nan 8.270 nan 0.000 0.452 241 R N 0.570 121.032 120.500 -0.064 0.000 2.570 241 R HA 0.135 4.475 4.340 0.000 0.000 0.277 241 R C -0.794 175.414 176.300 -0.153 0.000 1.039 241 R CA 0.020 56.004 56.100 -0.192 0.000 1.065 241 R CB 0.314 30.467 30.300 -0.246 0.000 0.964 241 R HN 0.123 nan 8.270 nan 0.000 0.428 242 L N 4.567 125.615 121.223 -0.291 0.000 2.341 242 L HA 0.472 4.812 4.340 0.000 0.000 0.278 242 L C -1.496 175.201 176.870 -0.288 0.000 1.005 242 L CA -0.228 54.516 54.840 -0.160 0.000 0.818 242 L CB 1.162 43.080 42.059 -0.235 0.000 1.259 242 L HN 0.408 nan 8.230 nan 0.000 0.418 243 F N 5.921 125.817 119.950 -0.090 0.000 2.388 243 F HA 0.508 5.035 4.527 0.000 0.000 0.358 243 F C 0.090 175.873 175.800 -0.029 0.000 1.122 243 F CA -0.475 57.497 58.000 -0.047 0.000 1.056 243 F CB 0.974 39.993 39.000 0.032 0.000 1.155 243 F HN 0.243 nan 8.300 nan 0.000 0.461 244 I N 4.938 125.556 120.570 0.080 0.000 2.325 244 I HA 0.215 4.385 4.170 0.000 0.000 0.291 244 I C -0.391 175.781 176.117 0.091 0.000 1.019 244 I CA -0.462 60.861 61.300 0.039 0.000 1.302 244 I CB 0.814 38.794 38.000 -0.033 0.000 1.401 244 I HN 0.312 nan 8.210 nan 0.000 0.485 245 L N 6.726 127.997 121.223 0.081 0.000 2.305 245 L HA 0.417 4.757 4.340 0.000 0.000 0.281 245 L C 0.015 176.930 176.870 0.075 0.000 1.085 245 L CA -0.298 54.594 54.840 0.087 0.000 0.813 245 L CB 0.694 42.795 42.059 0.071 0.000 1.157 245 L HN 0.634 nan 8.230 nan 0.000 0.436 246 E N 2.287 122.549 120.200 0.104 0.000 2.171 246 E HA 0.166 4.516 4.350 0.000 0.000 0.271 246 E C 0.182 176.841 176.600 0.097 0.000 0.916 246 E CA -0.577 55.888 56.400 0.108 0.000 0.774 246 E CB 2.797 32.598 29.700 0.169 0.000 1.128 246 E HN 0.413 nan 8.360 nan 0.000 0.403 247 K N 2.580 123.019 120.400 0.066 0.000 2.147 247 K HA -0.187 4.133 4.320 0.000 0.000 0.205 247 K C 0.946 177.568 176.600 0.036 0.000 1.049 247 K CA 1.395 57.709 56.287 0.046 0.000 0.936 247 K CB 0.203 32.723 32.500 0.034 0.000 0.722 247 K HN 0.506 nan 8.250 nan 0.000 0.446 248 E N -0.776 119.464 120.200 0.067 0.000 2.472 248 E HA -0.062 4.288 4.350 0.000 0.000 0.200 248 E C 0.283 176.811 176.600 -0.119 0.000 1.046 248 E CA 0.508 56.937 56.400 0.047 0.000 0.871 248 E CB 0.075 29.886 29.700 0.185 0.000 0.806 248 E HN 0.575 nan 8.360 nan 0.000 0.533 249 G N 0.732 109.449 108.800 -0.138 0.000 2.580 249 G HA2 -0.216 3.744 3.960 0.000 0.000 0.204 249 G HA3 -0.216 3.744 3.960 0.000 0.000 0.204 249 G C -0.843 173.771 174.900 -0.477 0.000 1.107 249 G CA -0.585 44.339 45.100 -0.294 0.000 0.881 249 G HN 0.145 nan 8.290 nan 0.000 0.497 250 Y N -1.490 118.807 120.300 -0.005 0.000 2.462 250 Y HA 0.656 5.206 4.550 0.000 0.000 0.346 250 Y C 0.239 176.163 175.900 0.039 0.000 0.976 250 Y CA -1.318 56.787 58.100 0.008 0.000 1.044 250 Y CB 2.538 41.001 38.460 0.005 0.000 1.230 250 Y HN 0.165 nan 8.280 nan 0.000 0.455 251 V N 3.490 123.549 119.914 0.242 0.000 2.444 251 V HA 0.425 4.545 4.120 0.000 0.000 0.294 251 V C -0.511 175.761 176.094 0.296 0.000 1.022 251 V CA -1.253 61.211 62.300 0.272 0.000 0.850 251 V CB 1.411 33.450 31.823 0.360 0.000 0.992 251 V HN 0.679 nan 8.190 nan 0.000 0.426 252 K N 4.411 124.924 120.400 0.188 0.000 2.156 252 K HA 0.708 5.029 4.320 0.000 0.000 0.250 252 K C -1.052 175.527 176.600 -0.035 0.000 0.955 252 K CA -0.785 55.561 56.287 0.099 0.000 0.855 252 K CB 2.621 35.135 32.500 0.023 0.000 1.101 252 K HN 0.479 nan 8.250 nan 0.000 0.434 253 I N 2.823 123.320 120.570 -0.121 0.000 2.354 253 I HA 0.178 4.348 4.170 0.000 0.000 0.292 253 I C -0.898 174.955 176.117 -0.439 0.000 0.989 253 I CA -0.967 60.085 61.300 -0.413 0.000 1.188 253 I CB 1.272 39.072 38.000 -0.334 0.000 1.342 253 I HN 0.285 nan 8.210 nan 0.000 0.457 254 L N 7.810 128.759 121.223 -0.455 0.000 2.272 254 L HA 0.470 4.810 4.340 0.000 0.000 0.289 254 L C 0.452 177.049 176.870 -0.455 0.000 1.032 254 L CA 0.103 54.695 54.840 -0.414 0.000 0.810 254 L CB 1.379 43.253 42.059 -0.307 0.000 1.205 254 L HN 0.699 nan 8.230 nan 0.000 0.422 255 T N 2.669 116.915 114.554 -0.513 0.000 2.828 255 T HA 0.400 4.750 4.350 0.000 0.000 0.290 255 T C -1.733 172.819 174.700 -0.246 0.000 1.019 255 T CA -1.208 60.638 62.100 -0.423 0.000 1.031 255 T CB 0.774 69.358 68.868 -0.474 0.000 1.001 255 T HN 0.632 nan 8.240 nan 0.000 0.531 256 P HA 0.002 nan 4.420 nan 0.000 0.226 256 P C 0.845 178.092 177.300 -0.087 0.000 1.153 256 P CA 0.824 63.862 63.100 -0.104 0.000 0.777 256 P CB 0.163 31.822 31.700 -0.069 0.000 0.794 257 E N -0.433 119.707 120.200 -0.100 0.000 2.479 257 E HA 0.257 4.607 4.350 0.000 0.000 0.193 257 E C 1.081 177.625 176.600 -0.094 0.000 1.049 257 E CA 0.482 56.835 56.400 -0.078 0.000 0.870 257 E CB -0.770 28.894 29.700 -0.061 0.000 0.944 257 E HN 0.220 nan 8.360 nan 0.000 0.492 258 G N 0.633 109.356 108.800 -0.130 0.000 2.130 258 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 258 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 258 G C -0.280 174.530 174.900 -0.150 0.000 0.999 258 G CA -0.062 44.963 45.100 -0.126 0.000 0.686 258 G HN 0.258 nan 8.290 nan 0.000 0.515 259 E N 0.125 120.197 120.200 -0.213 0.000 2.171 259 E HA 0.466 4.816 4.350 0.000 0.000 0.271 259 E C 0.169 176.575 176.600 -0.324 0.000 0.916 259 E CA -0.960 55.309 56.400 -0.219 0.000 0.774 259 E CB 1.607 31.202 29.700 -0.175 0.000 1.128 259 E HN 0.161 nan 8.360 nan 0.000 0.403 260 I N 3.574 124.016 120.570 -0.213 0.000 2.337 260 I HA 0.155 4.325 4.170 0.000 0.000 0.291 260 I C 0.383 176.449 176.117 -0.084 0.000 1.046 260 I CA -0.137 61.043 61.300 -0.199 0.000 1.324 260 I CB -0.268 37.659 38.000 -0.122 0.000 1.409 260 I HN 0.439 nan 8.210 nan 0.000 0.494 261 F N 5.717 125.606 119.950 -0.102 0.000 2.578 261 F HA -0.016 4.511 4.527 0.000 0.000 0.376 261 F C 1.845 177.609 175.800 -0.061 0.000 1.085 261 F CA -0.148 57.798 58.000 -0.090 0.000 1.260 261 F CB 0.817 39.759 39.000 -0.096 0.000 1.095 261 F HN 0.556 nan 8.300 nan 0.000 0.573 262 K N 1.856 122.351 120.400 0.158 0.000 2.113 262 K HA -0.201 4.119 4.320 0.000 0.000 0.208 262 K C 0.351 176.976 176.600 0.042 0.000 1.047 262 K CA 1.350 57.670 56.287 0.055 0.000 0.928 262 K CB 0.047 32.559 32.500 0.020 0.000 0.716 262 K HN 0.537 nan 8.250 nan 0.000 0.446 263 E N 0.758 120.993 120.200 0.059 0.000 2.216 263 E HA 0.215 4.565 4.350 0.000 0.000 0.279 263 E C -2.560 174.113 176.600 0.121 0.000 0.997 263 E CA -2.650 53.785 56.400 0.058 0.000 0.817 263 E CB 1.450 31.165 29.700 0.025 0.000 1.096 263 E HN -0.012 nan 8.360 nan 0.000 0.393 264 P HA 0.024 nan 4.420 nan 0.000 0.275 264 P C -0.299 177.145 177.300 0.239 0.000 1.228 264 P CA -0.106 63.106 63.100 0.186 0.000 0.786 264 P CB 0.412 32.236 31.700 0.206 0.000 0.927 265 Y N 3.436 123.843 120.300 0.177 0.000 2.181 265 Y HA 0.016 4.566 4.550 0.000 0.000 0.288 265 Y C 0.433 176.421 175.900 0.146 0.000 1.146 265 Y CA 1.405 59.640 58.100 0.225 0.000 1.164 265 Y CB -0.096 38.582 38.460 0.364 0.000 0.982 265 Y HN 0.233 nan 8.280 nan 0.000 0.515 266 L N 1.364 122.656 121.223 0.115 0.000 2.438 266 L HA 0.374 4.714 4.340 0.000 0.000 0.270 266 L C -1.971 174.893 176.870 -0.009 0.000 0.972 266 L CA -0.556 54.223 54.840 -0.101 0.000 0.831 266 L CB 1.669 43.628 42.059 -0.167 0.000 1.273 266 L HN 0.072 nan 8.230 nan 0.000 0.405 267 D N 5.567 125.930 120.400 -0.062 0.000 2.469 267 D HA 0.385 5.025 4.640 0.000 0.000 0.251 267 D C -0.354 175.853 176.300 -0.155 0.000 1.173 267 D CA -0.229 53.756 54.000 -0.025 0.000 0.882 267 D CB 0.918 41.818 40.800 0.166 0.000 1.129 267 D HN 0.574 nan 8.370 nan 0.000 0.549 268 I N 1.431 121.822 120.570 -0.299 0.000 3.083 268 I HA 0.337 4.507 4.170 0.000 0.000 0.336 268 I C 0.758 176.639 176.117 -0.393 0.000 1.497 268 I CA -0.693 60.403 61.300 -0.340 0.000 0.936 268 I CB 0.133 37.865 38.000 -0.446 0.000 1.671 268 I HN 0.245 nan 8.210 nan 0.000 0.535 269 H N 1.488 120.259 119.070 -0.497 0.000 2.462 269 H HA 0.059 4.615 4.556 0.000 0.000 0.292 269 H C 1.682 176.863 175.328 -0.244 0.000 1.049 269 H CA 1.434 57.186 56.048 -0.493 0.000 1.334 269 H CB 0.066 29.404 29.762 -0.707 0.000 1.404 269 H HN 0.479 nan 8.280 nan 0.000 0.544 270 K N 0.937 120.874 120.400 -0.771 0.000 2.186 270 K HA 0.031 4.351 4.320 0.000 0.000 0.202 270 K C 2.052 178.504 176.600 -0.247 0.000 1.052 270 K CA 0.774 56.777 56.287 -0.473 0.000 0.965 270 K CB -0.081 32.154 32.500 -0.443 0.000 0.746 270 K HN 0.299 nan 8.250 nan 0.000 0.457 271 L N 1.769 122.846 121.223 -0.243 0.000 2.127 271 L HA -0.045 4.295 4.340 0.000 0.000 0.211 271 L C 1.288 178.090 176.870 -0.113 0.000 1.089 271 L CA 0.482 55.231 54.840 -0.151 0.000 0.757 271 L CB -0.003 41.941 42.059 -0.191 0.000 0.899 271 L HN 0.055 nan 8.230 nan 0.000 0.434 272 V N 0.144 119.923 119.914 -0.226 0.000 2.509 272 V HA 0.147 4.267 4.120 0.000 0.000 0.284 272 V C -0.156 175.921 176.094 -0.028 0.000 1.047 272 V CA -0.582 61.656 62.300 -0.103 0.000 0.952 272 V CB 1.619 33.309 31.823 -0.222 0.000 0.988 272 V HN 0.198 nan 8.190 nan 0.000 0.469 273 Q N 4.656 124.476 119.800 0.033 0.000 2.398 273 Q HA 0.478 4.818 4.340 0.000 0.000 0.251 273 Q C -0.180 175.801 176.000 -0.031 0.000 0.999 273 Q CA -0.019 55.779 55.803 -0.008 0.000 0.874 273 Q CB 1.232 29.962 28.738 -0.014 0.000 1.215 273 Q HN 1.010 nan 8.270 nan 0.000 0.470 274 S N 1.834 117.523 115.700 -0.020 0.000 2.768 274 S HA 0.859 5.329 4.470 0.000 0.000 0.300 274 S C 0.541 175.133 174.600 -0.014 0.000 1.122 274 S CA -0.462 57.730 58.200 -0.013 0.000 0.995 274 S CB 0.794 63.998 63.200 0.007 0.000 1.195 274 S HN 0.723 nan 8.310 nan 0.000 0.547 275 G N -0.655 108.143 108.800 -0.003 0.000 2.720 275 G HA2 0.373 4.333 3.960 0.000 0.000 0.237 275 G HA3 0.373 4.333 3.960 0.000 0.000 0.237 275 G C 0.281 175.188 174.900 0.012 0.000 1.239 275 G CA -0.196 44.906 45.100 0.003 0.000 0.847 275 G HN 0.738 nan 8.290 nan 0.000 0.593 276 I N -0.712 119.866 120.570 0.014 0.000 4.033 276 I HA 0.222 4.392 4.170 0.000 0.000 0.296 276 I C 1.414 177.544 176.117 0.021 0.000 1.210 276 I CA 0.292 61.604 61.300 0.019 0.000 1.341 276 I CB 0.171 38.182 38.000 0.019 0.000 1.369 276 I HN 0.329 nan 8.210 nan 0.000 0.453 277 K N 0.651 121.063 120.400 0.020 0.000 2.247 277 K HA 0.479 4.799 4.320 0.000 0.000 0.264 277 K C 1.072 177.684 176.600 0.019 0.000 1.034 277 K CA -0.026 56.273 56.287 0.020 0.000 1.129 277 K CB 0.352 32.865 32.500 0.021 0.000 1.646 277 K HN -0.016 nan 8.250 nan 0.000 0.738 278 G N -0.000 108.810 108.800 0.017 0.000 2.547 278 G HA2 -0.119 3.841 3.960 0.000 0.000 0.214 278 G HA3 -0.119 3.841 3.960 0.000 0.000 0.214 278 G C 1.002 175.910 174.900 0.013 0.000 1.254 278 G CA 0.682 45.789 45.100 0.012 0.000 0.817 278 G HN 0.578 nan 8.290 nan 0.000 0.551 279 G N 0.054 108.865 108.800 0.017 0.000 3.295 279 G HA2 0.169 4.129 3.960 0.000 0.000 0.231 279 G HA3 0.169 4.129 3.960 0.000 0.000 0.231 279 G C -0.085 174.839 174.900 0.040 0.000 1.277 279 G CA -0.084 45.032 45.100 0.026 0.000 1.013 279 G HN 0.298 nan 8.290 nan 0.000 0.509 280 D N 0.583 121.002 120.400 0.032 0.000 2.435 280 D HA 0.094 4.734 4.640 0.000 0.000 0.230 280 D C 1.114 177.432 176.300 0.029 0.000 1.215 280 D CA -0.159 53.860 54.000 0.031 0.000 0.947 280 D CB 0.562 41.374 40.800 0.019 0.000 1.048 280 D HN 0.337 nan 8.370 nan 0.000 0.512 281 E N 2.179 122.409 120.200 0.048 0.000 2.338 281 E HA -0.086 4.264 4.350 0.000 0.000 0.197 281 E C 0.279 176.897 176.600 0.030 0.000 1.007 281 E CA 0.293 56.726 56.400 0.055 0.000 0.849 281 E CB 0.375 30.131 29.700 0.094 0.000 0.774 281 E HN 0.333 nan 8.360 nan 0.000 0.506 282 R N -0.411 120.078 120.500 -0.019 0.000 2.640 282 R HA 0.266 4.606 4.340 0.000 0.000 0.270 282 R C 0.386 176.670 176.300 -0.026 0.000 1.024 282 R CA 0.956 57.005 56.100 -0.086 0.000 1.085 282 R CB 0.897 31.076 30.300 -0.201 0.000 0.963 282 R HN 0.221 nan 8.270 nan 0.000 0.426 283 G N 0.922 109.722 108.800 0.000 0.000 2.302 283 G HA2 -0.012 3.948 3.960 0.000 0.000 0.276 283 G HA3 -0.012 3.948 3.960 0.000 0.000 0.276 283 G C -1.861 173.091 174.900 0.086 0.000 1.316 283 G CA -1.027 44.093 45.100 0.033 0.000 0.988 283 G HN 0.488 nan 8.290 nan 0.000 0.479 284 L N 1.262 122.523 121.223 0.064 0.000 2.462 284 L HA 0.578 4.918 4.340 0.000 0.000 0.272 284 L C 1.090 178.012 176.870 0.087 0.000 1.166 284 L CA 0.370 55.264 54.840 0.089 0.000 0.880 284 L CB 0.245 42.322 42.059 0.031 0.000 1.142 284 L HN 0.574 nan 8.230 nan 0.000 0.473 285 L N 2.714 124.000 121.223 0.105 0.000 2.347 285 L HA 0.335 4.675 4.340 0.000 0.000 0.196 285 L C 0.762 177.671 176.870 0.065 0.000 1.072 285 L CA 0.320 55.208 54.840 0.080 0.000 0.817 285 L CB -0.023 42.084 42.059 0.080 0.000 1.029 285 L HN 0.700 nan 8.230 nan 0.000 0.478 286 S N -0.800 114.936 115.700 0.060 0.000 2.570 286 S HA 0.619 5.089 4.470 0.000 0.000 0.270 286 S C -1.811 172.798 174.600 0.015 0.000 1.149 286 S CA -0.550 57.672 58.200 0.037 0.000 0.837 286 S CB 1.795 65.012 63.200 0.027 0.000 1.124 286 S HN 0.105 nan 8.310 nan 0.000 0.465 287 L N 2.711 123.921 121.223 -0.021 0.000 2.436 287 L HA 0.908 5.248 4.340 0.000 0.000 0.268 287 L C -1.036 175.757 176.870 -0.128 0.000 0.974 287 L CA -0.470 54.308 54.840 -0.103 0.000 0.826 287 L CB 1.676 43.636 42.059 -0.164 0.000 1.291 287 L HN 0.873 nan 8.230 nan 0.000 0.406 288 A N 4.021 126.767 122.820 -0.124 0.000 2.393 288 A HA 0.740 5.060 4.320 0.000 0.000 0.306 288 A C -1.551 176.047 177.584 0.022 0.000 1.050 288 A CA -0.396 51.641 52.037 0.000 0.000 0.724 288 A CB 1.059 20.105 19.000 0.075 0.000 1.248 288 A HN 0.575 nan 8.150 nan 0.000 0.424 289 F N 0.661 120.696 119.950 0.143 0.000 2.399 289 F HA 0.351 4.878 4.527 0.000 0.000 0.334 289 F C 0.988 176.929 175.800 0.236 0.000 1.097 289 F CA 0.114 58.176 58.000 0.102 0.000 1.076 289 F CB 1.108 39.944 39.000 -0.273 0.000 1.162 289 F HN 0.775 nan 8.300 nan 0.000 0.495 290 H N 4.404 123.708 119.070 0.390 0.000 3.001 290 H HA 0.043 4.599 4.556 0.000 0.000 0.334 290 H C -1.721 173.524 175.328 -0.139 0.000 1.034 290 H CA -0.779 55.247 56.048 -0.036 0.000 1.420 290 H CB 0.855 30.725 29.762 0.180 0.000 1.405 290 H HN 0.279 nan 8.280 nan 0.000 0.593 291 P HA -0.167 nan 4.420 nan 0.000 0.221 291 P C -0.075 177.240 177.300 0.025 0.000 1.141 291 P CA 1.385 64.311 63.100 -0.288 0.000 0.794 291 P CB 0.277 31.717 31.700 -0.433 0.000 0.764 292 N N -2.439 116.453 118.700 0.320 0.000 2.416 292 N HA 0.056 4.796 4.740 0.000 0.000 0.267 292 N C 0.733 176.366 175.510 0.206 0.000 1.294 292 N CA -0.346 52.858 53.050 0.256 0.000 0.891 292 N CB -0.250 38.366 38.487 0.215 0.000 1.238 292 N HN 0.141 nan 8.380 nan 0.000 0.508 293 Y N 2.003 122.382 120.300 0.132 0.000 2.241 293 Y HA -0.246 4.305 4.550 0.000 0.000 0.286 293 Y C 2.281 178.199 175.900 0.030 0.000 1.166 293 Y CA 1.863 60.019 58.100 0.094 0.000 1.203 293 Y CB 0.280 38.798 38.460 0.096 0.000 0.977 293 Y HN -0.014 nan 8.280 nan 0.000 0.529 294 K N 0.155 120.622 120.400 0.110 0.000 2.280 294 K HA -0.181 4.139 4.320 0.000 0.000 0.202 294 K C 1.550 178.107 176.600 -0.071 0.000 1.047 294 K CA 1.660 57.959 56.287 0.020 0.000 0.942 294 K CB 0.039 32.578 32.500 0.064 0.000 0.739 294 K HN 0.418 nan 8.250 nan 0.000 0.457 295 K N -0.520 119.841 120.400 -0.065 0.000 2.240 295 K HA 0.001 4.321 4.320 0.000 0.000 0.202 295 K C 1.484 178.013 176.600 -0.117 0.000 1.053 295 K CA 0.967 57.211 56.287 -0.072 0.000 0.973 295 K CB 0.020 32.502 32.500 -0.030 0.000 0.924 295 K HN 0.152 nan 8.250 nan 0.000 0.477 296 N N 0.084 118.703 118.700 -0.135 0.000 2.282 296 N HA 0.039 4.779 4.740 0.000 0.000 0.185 296 N C 0.853 176.245 175.510 -0.197 0.000 1.099 296 N CA 0.684 53.644 53.050 -0.150 0.000 0.878 296 N CB 0.524 38.913 38.487 -0.164 0.000 0.993 296 N HN 0.208 nan 8.380 nan 0.000 0.481 297 G N 0.547 109.133 108.800 -0.356 0.000 2.273 297 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 297 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 297 G C -0.663 174.186 174.900 -0.084 0.000 1.047 297 G CA 0.181 44.917 45.100 -0.606 0.000 0.869 297 G HN 0.427 nan 8.290 nan 0.000 0.502 298 K N -0.353 120.135 120.400 0.146 0.000 2.213 298 K HA 0.596 4.917 4.320 0.000 0.000 0.270 298 K C -0.057 176.671 176.600 0.213 0.000 1.002 298 K CA -0.729 55.626 56.287 0.114 0.000 0.868 298 K CB 1.585 34.082 32.500 -0.005 0.000 1.093 298 K HN 0.111 nan 8.250 nan 0.000 0.454 299 L N 2.545 123.715 121.223 -0.089 0.000 2.334 299 L HA 0.509 4.849 4.340 0.000 0.000 0.270 299 L C -0.759 175.693 176.870 -0.697 0.000 1.018 299 L CA -0.728 53.966 54.840 -0.244 0.000 0.811 299 L CB 0.348 42.293 42.059 -0.190 0.000 1.271 299 L HN 0.410 nan 8.230 nan 0.000 0.443 300 Y N 0.327 120.595 120.300 -0.053 0.000 2.373 300 Y HA 0.711 5.261 4.550 0.000 0.000 0.336 300 Y C -0.416 175.429 175.900 -0.091 0.000 0.979 300 Y CA -0.809 57.246 58.100 -0.074 0.000 1.080 300 Y CB 2.248 40.676 38.460 -0.054 0.000 1.190 300 Y HN 0.285 nan 8.280 nan 0.000 0.446 301 V N 3.080 123.040 119.914 0.076 0.000 2.823 301 V HA 0.797 4.917 4.120 0.000 0.000 0.312 301 V C -1.107 175.058 176.094 0.119 0.000 1.072 301 V CA -0.587 61.767 62.300 0.090 0.000 0.937 301 V CB 2.381 34.276 31.823 0.120 0.000 1.013 301 V HN 0.800 nan 8.190 nan 0.000 0.430 302 S N 5.372 121.140 115.700 0.113 0.000 2.594 302 S HA 0.870 5.340 4.470 0.000 0.000 0.296 302 S C -1.163 173.522 174.600 0.143 0.000 1.124 302 S CA -0.594 57.640 58.200 0.057 0.000 1.011 302 S CB 1.549 64.756 63.200 0.012 0.000 1.016 302 S HN 1.248 nan 8.310 nan 0.000 0.485 303 Y N -1.172 119.152 120.300 0.040 0.000 2.638 303 Y HA 0.790 5.340 4.550 0.000 0.000 0.335 303 Y C -0.473 175.459 175.900 0.054 0.000 1.155 303 Y CA -0.997 57.122 58.100 0.033 0.000 1.046 303 Y CB 0.554 39.022 38.460 0.012 0.000 1.303 303 Y HN 0.733 nan 8.280 nan 0.000 0.460 304 T N -0.590 114.084 114.554 0.199 0.000 2.918 304 T HA 0.722 5.072 4.350 0.000 0.000 0.283 304 T C -0.276 174.557 174.700 0.222 0.000 1.001 304 T CA 0.019 62.204 62.100 0.141 0.000 1.041 304 T CB 1.795 70.662 68.868 -0.002 0.000 1.028 304 T HN 1.079 nan 8.240 nan 0.000 0.511 316 D N 1.544 121.949 120.400 0.009 0.000 4.438 316 D HA -0.277 4.363 4.640 0.000 0.000 0.158 316 D C 0.228 176.584 176.300 0.094 0.000 0.686 316 D CA 2.744 56.769 54.000 0.041 0.000 1.183 316 D CB -0.687 40.125 40.800 0.020 0.000 0.623 316 D HN 0.899 nan 8.370 nan 0.000 0.521 317 H N -0.193 118.883 119.070 0.011 0.000 2.933 317 H HA 0.726 5.282 4.556 0.000 0.000 0.310 317 H C -0.417 174.930 175.328 0.032 0.000 1.351 317 H CA -0.470 55.587 56.048 0.016 0.000 1.137 317 H CB 0.807 30.585 29.762 0.027 0.000 1.853 317 H HN 0.410 nan 8.280 nan 0.000 0.539 318 I N 0.151 120.793 120.570 0.118 0.000 2.498 318 I HA 0.455 4.625 4.170 0.000 0.000 0.290 318 I C -1.205 174.991 176.117 0.132 0.000 1.032 318 I CA -1.248 60.078 61.300 0.043 0.000 1.073 318 I CB 2.114 40.131 38.000 0.029 0.000 1.251 318 I HN 0.578 nan 8.210 nan 0.000 0.426 319 L N 6.336 127.605 121.223 0.078 0.000 2.319 319 L HA 0.508 4.848 4.340 0.000 0.000 0.280 319 L C -0.195 176.651 176.870 -0.041 0.000 1.099 319 L CA -0.207 54.669 54.840 0.059 0.000 0.828 319 L CB 0.603 42.714 42.059 0.087 0.000 1.150 319 L HN 0.803 nan 8.230 nan 0.000 0.442 320 R N 4.216 124.607 120.500 -0.181 0.000 2.561 320 R HA 0.623 4.963 4.340 0.000 0.000 0.297 320 R C -1.924 174.217 176.300 -0.265 0.000 0.969 320 R CA -0.662 55.281 56.100 -0.262 0.000 0.879 320 R CB 2.003 32.025 30.300 -0.463 0.000 1.178 320 R HN 0.487 nan 8.270 nan 0.000 0.445 321 V N 5.032 124.876 119.914 -0.117 0.000 2.417 321 V HA 0.480 4.600 4.120 0.000 0.000 0.291 321 V C -0.523 175.564 176.094 -0.012 0.000 1.024 321 V CA -0.612 61.657 62.300 -0.051 0.000 0.861 321 V CB 1.677 33.492 31.823 -0.014 0.000 0.985 321 V HN 0.518 nan 8.190 nan 0.000 0.436 322 V N 3.402 123.298 119.914 -0.029 0.000 2.789 322 V HA 0.499 4.619 4.120 0.000 0.000 0.311 322 V C -0.294 175.669 176.094 -0.217 0.000 1.073 322 V CA -0.820 61.426 62.300 -0.090 0.000 0.921 322 V CB 2.127 33.969 31.823 0.032 0.000 1.009 322 V HN 0.921 nan 8.190 nan 0.000 0.426 323 E N 2.331 122.245 120.200 -0.477 0.000 2.174 323 E HA 0.481 4.831 4.350 0.000 0.000 0.282 323 E C -1.851 174.472 176.600 -0.461 0.000 0.992 323 E CA -0.349 55.692 56.400 -0.599 0.000 0.803 323 E CB 1.093 30.346 29.700 -0.744 0.000 1.090 323 E HN 0.642 nan 8.360 nan 0.000 0.396 324 Y N 1.392 121.491 120.300 -0.336 0.000 2.587 324 Y HA 0.383 4.933 4.550 0.000 0.000 0.337 324 Y C 0.035 175.836 175.900 -0.165 0.000 1.065 324 Y CA -0.474 57.508 58.100 -0.195 0.000 1.126 324 Y CB 2.539 40.906 38.460 -0.155 0.000 1.279 324 Y HN 0.380 nan 8.280 nan 0.000 0.489 325 T N 1.776 116.388 114.554 0.097 0.000 2.876 325 T HA 0.472 4.822 4.350 0.000 0.000 0.289 325 T C -0.873 173.870 174.700 0.072 0.000 1.014 325 T CA -0.880 61.254 62.100 0.056 0.000 0.986 325 T CB 1.147 70.019 68.868 0.006 0.000 1.021 325 T HN 0.455 nan 8.240 nan 0.000 0.458 326 V N 1.330 121.296 119.914 0.086 0.000 2.999 326 V HA 0.330 4.451 4.120 0.000 0.000 0.307 326 V C 1.138 177.245 176.094 0.023 0.000 1.084 326 V CA -0.877 61.469 62.300 0.077 0.000 1.155 326 V CB 0.567 32.482 31.823 0.153 0.000 0.975 326 V HN 1.001 nan 8.190 nan 0.000 0.490 327 S N 2.772 118.482 115.700 0.017 0.000 2.563 327 S HA 0.023 4.493 4.470 0.000 0.000 0.294 327 S C 1.371 175.970 174.600 -0.003 0.000 1.279 327 S CA 0.140 58.344 58.200 0.007 0.000 1.069 327 S CB 0.180 63.387 63.200 0.012 0.000 0.828 327 S HN 0.966 nan 8.310 nan 0.000 0.497 328 R N 3.802 124.291 120.500 -0.018 0.000 2.307 328 R HA 0.108 4.448 4.340 0.000 0.000 0.199 328 R C 1.019 177.304 176.300 -0.024 0.000 1.000 328 R CA 0.627 56.708 56.100 -0.032 0.000 1.023 328 R CB -0.112 30.163 30.300 -0.043 0.000 0.908 328 R HN 0.554 nan 8.270 nan 0.000 0.473 329 K N 0.082 120.474 120.400 -0.012 0.000 2.348 329 K HA 0.091 4.412 4.320 0.000 0.000 0.194 329 K C -0.034 176.570 176.600 0.006 0.000 1.052 329 K CA 0.045 56.327 56.287 -0.007 0.000 1.004 329 K CB 0.346 32.842 32.500 -0.007 0.000 0.873 329 K HN 0.024 nan 8.250 nan 0.000 0.523 330 N N 0.950 119.660 118.700 0.017 0.000 2.549 330 N HA 0.132 4.872 4.740 0.000 0.000 0.281 330 N C -2.462 173.076 175.510 0.047 0.000 1.084 330 N CA -1.912 51.163 53.050 0.042 0.000 0.862 330 N CB 1.799 40.319 38.487 0.055 0.000 1.333 330 N HN -0.227 nan 8.380 nan 0.000 0.523 331 P HA 0.012 nan 4.420 nan 0.000 0.237 331 P C -0.067 177.215 177.300 -0.029 0.000 1.178 331 P CA 0.938 63.996 63.100 -0.070 0.000 0.766 331 P CB 0.188 31.761 31.700 -0.212 0.000 0.876 332 H N -1.887 117.334 119.070 0.253 0.000 2.549 332 H HA 0.344 4.900 4.556 0.000 0.000 0.279 332 H C 0.616 176.208 175.328 0.439 0.000 1.018 332 H CA -0.007 56.252 56.048 0.352 0.000 1.175 332 H CB 0.460 30.295 29.762 0.122 0.000 1.485 332 H HN 0.141 nan 8.280 nan 0.000 0.543 333 Q N 1.170 121.170 119.800 0.333 0.000 2.315 333 Q HA 0.345 4.685 4.340 0.000 0.000 0.273 333 Q C -1.106 174.837 176.000 -0.096 0.000 1.053 333 Q CA -1.034 54.827 55.803 0.095 0.000 0.817 333 Q CB 2.986 31.767 28.738 0.071 0.000 1.326 333 Q HN 0.217 nan 8.270 nan 0.000 0.423 334 V N 0.883 120.576 119.914 -0.368 0.000 2.607 334 V HA 0.392 4.512 4.120 0.000 0.000 0.289 334 V C -0.419 175.609 176.094 -0.110 0.000 1.053 334 V CA -0.413 61.717 62.300 -0.283 0.000 0.996 334 V CB 1.636 33.190 31.823 -0.449 0.000 0.995 334 V HN 0.815 nan 8.190 nan 0.000 0.476 335 D N 3.703 124.094 120.400 -0.015 0.000 2.325 335 D HA 0.208 4.848 4.640 0.000 0.000 0.251 335 D C 0.860 177.227 176.300 0.112 0.000 1.196 335 D CA 0.135 54.153 54.000 0.030 0.000 0.866 335 D CB 1.136 41.953 40.800 0.028 0.000 1.101 335 D HN 0.664 nan 8.370 nan 0.000 0.476 336 L N 3.591 124.875 121.223 0.103 0.000 2.313 336 L HA 0.030 4.370 4.340 0.000 0.000 0.214 336 L C 2.064 179.054 176.870 0.199 0.000 1.119 336 L CA 0.435 55.413 54.840 0.231 0.000 0.809 336 L CB -0.040 42.083 42.059 0.107 0.000 0.933 336 L HN 0.268 nan 8.230 nan 0.000 0.449 337 R N -0.575 119.978 120.500 0.089 0.000 2.346 337 R HA -0.010 4.330 4.340 0.000 0.000 0.199 337 R C 0.888 177.187 176.300 -0.002 0.000 1.015 337 R CA 0.817 56.940 56.100 0.038 0.000 1.058 337 R CB -0.393 29.923 30.300 0.026 0.000 0.921 337 R HN 0.275 nan 8.270 nan 0.000 0.475 338 T N -1.146 113.395 114.554 -0.022 0.000 3.085 338 T HA 0.273 4.623 4.350 0.000 0.000 0.264 338 T C 0.565 175.095 174.700 -0.283 0.000 1.019 338 T CA -0.319 61.729 62.100 -0.086 0.000 0.910 338 T CB 0.745 69.600 68.868 -0.022 0.000 1.059 338 T HN 0.173 nan 8.240 nan 0.000 0.542 339 A N 2.425 124.964 122.820 -0.470 0.000 2.484 339 A HA 0.372 4.692 4.320 0.000 0.000 0.268 339 A C 0.391 177.750 177.584 -0.375 0.000 1.114 339 A CA -0.097 51.483 52.037 -0.763 0.000 0.780 339 A CB -0.039 18.514 19.000 -0.745 0.000 1.061 339 A HN 0.356 nan 8.150 nan 0.000 0.505 340 R N 2.728 123.026 120.500 -0.336 0.000 2.246 340 R HA 0.354 4.694 4.340 0.000 0.000 0.332 340 R C -0.993 175.284 176.300 -0.038 0.000 0.974 340 R CA -0.565 55.438 56.100 -0.162 0.000 0.837 340 R CB 1.526 31.760 30.300 -0.110 0.000 1.145 340 R HN 0.534 nan 8.270 nan 0.000 0.467 341 V N 5.532 125.456 119.914 0.018 0.000 2.446 341 V HA 0.016 4.136 4.120 0.000 0.000 0.276 341 V C 1.156 177.431 176.094 0.302 0.000 1.030 341 V CA 0.586 62.944 62.300 0.096 0.000 1.033 341 V CB 0.164 32.015 31.823 0.047 0.000 0.993 341 V HN 0.813 nan 8.190 nan 0.000 0.477 342 F N 3.666 123.641 119.950 0.043 0.000 2.220 342 F HA 0.287 4.814 4.527 0.000 0.000 0.290 342 F C 0.881 176.773 175.800 0.153 0.000 1.080 342 F CA 0.443 58.528 58.000 0.142 0.000 1.318 342 F CB 0.527 39.599 39.000 0.121 0.000 1.063 342 F HN 0.291 nan 8.300 nan 0.000 0.498 343 L N -0.159 121.203 121.223 0.232 0.000 2.424 343 L HA 0.382 4.722 4.340 0.000 0.000 0.258 343 L C -1.317 175.593 176.870 0.068 0.000 0.995 343 L CA -0.715 54.192 54.840 0.111 0.000 0.821 343 L CB 2.744 44.780 42.059 -0.039 0.000 1.383 343 L HN -0.170 nan 8.230 nan 0.000 0.410 344 E N 1.895 122.152 120.200 0.094 0.000 2.283 344 E HA 0.369 4.719 4.350 0.000 0.000 0.258 344 E C -1.499 175.173 176.600 0.120 0.000 0.893 344 E CA -0.490 55.952 56.400 0.070 0.000 0.798 344 E CB 2.983 32.717 29.700 0.056 0.000 1.242 344 E HN 0.130 nan 8.360 nan 0.000 0.414 345 V N 2.485 122.458 119.914 0.099 0.000 2.328 345 V HA 0.342 4.462 4.120 0.000 0.000 0.278 345 V C 0.309 176.431 176.094 0.047 0.000 1.021 345 V CA -0.660 61.718 62.300 0.129 0.000 0.838 345 V CB 1.130 33.046 31.823 0.156 0.000 0.999 345 V HN 0.791 nan 8.190 nan 0.000 0.447 346 A N 4.543 127.384 122.820 0.034 0.000 2.522 346 A HA 0.390 4.710 4.320 0.000 0.000 0.256 346 A C 0.109 177.661 177.584 -0.054 0.000 1.086 346 A CA 0.252 52.292 52.037 0.005 0.000 0.763 346 A CB -0.022 18.998 19.000 0.033 0.000 1.024 346 A HN 0.821 nan 8.150 nan 0.000 0.502 347 E N 1.750 121.854 120.200 -0.159 0.000 2.222 347 E HA 0.561 4.911 4.350 0.000 0.000 0.267 347 E C 0.116 176.569 176.600 -0.246 0.000 0.884 347 E CA -0.393 55.851 56.400 -0.260 0.000 0.764 347 E CB 1.446 30.802 29.700 -0.575 0.000 1.169 347 E HN 0.528 nan 8.360 nan 0.000 0.413 348 L N 2.810 123.946 121.223 -0.146 0.000 2.590 348 L HA 0.273 4.613 4.340 0.000 0.000 0.227 348 L C 0.231 176.821 176.870 -0.466 0.000 1.099 348 L CA 0.232 54.924 54.840 -0.247 0.000 0.872 348 L CB 0.224 42.137 42.059 -0.243 0.000 1.088 348 L HN 0.490 nan 8.230 nan 0.000 0.479 349 H N -1.335 117.738 119.070 0.004 0.000 2.908 349 H HA 0.416 4.972 4.556 0.000 0.000 0.350 349 H C -0.092 175.339 175.328 0.170 0.000 1.217 349 H CA -0.741 55.343 56.048 0.059 0.000 1.168 349 H CB 1.576 31.341 29.762 0.005 0.000 1.891 349 H HN -0.132 nan 8.280 nan 0.000 0.566 350 R N 0.457 121.125 120.500 0.280 0.000 2.507 350 R HA 0.266 4.606 4.340 0.000 0.000 0.298 350 R C -0.118 176.288 176.300 0.177 0.000 0.999 350 R CA 0.068 56.304 56.100 0.227 0.000 1.082 350 R CB 0.618 30.997 30.300 0.133 0.000 1.246 350 R HN 0.317 nan 8.270 nan 0.000 0.553 351 K N -0.776 119.737 120.400 0.188 0.000 2.495 351 K HA 0.291 4.611 4.320 0.000 0.000 0.268 351 K C -0.831 175.932 176.600 0.272 0.000 1.008 351 K CA -1.090 55.312 56.287 0.191 0.000 0.882 351 K CB 1.652 34.230 32.500 0.129 0.000 1.443 351 K HN -0.009 nan 8.250 nan 0.000 0.447 352 H N -0.007 119.105 119.070 0.070 0.000 2.791 352 H HA -0.150 4.406 4.556 0.000 0.000 0.302 352 H C 0.516 175.892 175.328 0.080 0.000 1.198 352 H CA 0.244 56.333 56.048 0.067 0.000 1.145 352 H CB -1.525 28.271 29.762 0.057 0.000 1.385 352 H HN 0.399 nan 8.280 nan 0.000 0.409 353 L N -0.910 120.427 121.223 0.191 0.000 2.049 353 L HA 0.219 4.559 4.340 0.000 0.000 0.203 353 L C 2.214 179.152 176.870 0.113 0.000 1.074 353 L CA 2.164 57.099 54.840 0.158 0.000 0.749 353 L CB -0.742 41.415 42.059 0.164 0.000 0.907 353 L HN 0.779 nan 8.230 nan 0.000 0.439 354 G N -0.990 107.864 108.800 0.090 0.000 2.527 354 G HA2 0.041 4.001 3.960 0.000 0.000 0.268 354 G HA3 0.041 4.001 3.960 0.000 0.000 0.268 354 G C 0.799 175.738 174.900 0.064 0.000 1.175 354 G CA 0.087 45.227 45.100 0.066 0.000 0.962 354 G HN 1.332 nan 8.290 nan 0.000 0.560 355 G N -1.352 107.476 108.800 0.048 0.000 2.168 355 G HA2 0.045 4.005 3.960 0.000 0.000 0.197 355 G HA3 0.045 4.005 3.960 0.000 0.000 0.197 355 G C 0.354 175.268 174.900 0.023 0.000 0.997 355 G CA 1.288 46.409 45.100 0.034 0.000 0.658 355 G HN 1.570 nan 8.290 nan 0.000 0.513 356 Q N 0.334 120.150 119.800 0.028 0.000 2.315 356 Q HA 0.476 4.816 4.340 0.000 0.000 0.289 356 Q C -0.023 175.973 176.000 -0.007 0.000 1.044 356 Q CA 0.239 56.056 55.803 0.022 0.000 0.920 356 Q CB 0.239 28.999 28.738 0.036 0.000 1.214 356 Q HN 0.486 nan 8.270 nan 0.000 0.392 357 L N 6.149 127.358 121.223 -0.024 0.000 2.341 357 L HA 0.627 4.967 4.340 0.000 0.000 0.278 357 L C -0.818 176.002 176.870 -0.084 0.000 1.005 357 L CA -0.994 53.798 54.840 -0.080 0.000 0.818 357 L CB 1.302 43.305 42.059 -0.093 0.000 1.259 357 L HN 0.654 nan 8.230 nan 0.000 0.418 358 L N -0.505 120.639 121.223 -0.133 0.000 2.505 358 L HA 0.664 5.004 4.340 0.000 0.000 0.259 358 L C -1.385 175.388 176.870 -0.163 0.000 0.952 358 L CA -0.525 54.258 54.840 -0.094 0.000 0.840 358 L CB 1.829 43.854 42.059 -0.057 0.000 1.358 358 L HN 0.212 nan 8.230 nan 0.000 0.409 359 F N 0.570 120.540 119.950 0.032 0.000 2.378 359 F HA 0.862 5.389 4.527 0.000 0.000 0.325 359 F C 1.173 176.989 175.800 0.026 0.000 1.097 359 F CA 0.449 58.487 58.000 0.063 0.000 1.079 359 F CB 2.009 40.995 39.000 -0.023 0.000 1.240 359 F HN 0.781 nan 8.300 nan 0.000 0.519 360 G N 0.872 109.850 108.800 0.297 0.000 3.108 360 G HA2 0.637 4.597 3.960 0.000 0.000 0.268 360 G HA3 0.637 4.597 3.960 0.000 0.000 0.268 360 G C -2.937 172.045 174.900 0.137 0.000 1.361 360 G CA -1.807 43.368 45.100 0.125 0.000 1.047 360 G HN 0.286 nan 8.290 nan 0.000 0.540 361 P HA 0.183 nan 4.420 nan 0.000 0.270 361 P C -0.339 176.989 177.300 0.047 0.000 1.221 361 P CA 0.576 63.714 63.100 0.063 0.000 0.788 361 P CB 0.373 32.121 31.700 0.080 0.000 0.904 362 D N -0.461 119.907 120.400 -0.055 0.000 2.880 362 D HA -0.172 4.468 4.640 0.000 0.000 0.198 362 D C 0.903 176.881 176.300 -0.536 0.000 1.059 362 D CA 2.171 56.020 54.000 -0.251 0.000 1.019 362 D CB -1.726 38.983 40.800 -0.153 0.000 1.112 362 D HN 0.771 nan 8.370 nan 0.000 0.424 363 G N -1.033 107.616 108.800 -0.251 0.000 2.198 363 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 363 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 363 G C 0.038 174.896 174.900 -0.070 0.000 1.025 363 G CA 0.241 45.216 45.100 -0.207 0.000 0.769 363 G HN 0.377 nan 8.290 nan 0.000 0.507 364 F N -1.048 119.044 119.950 0.237 0.000 2.379 364 F HA 0.678 5.205 4.527 0.000 0.000 0.332 364 F C 0.549 176.434 175.800 0.141 0.000 1.096 364 F CA -1.776 56.305 58.000 0.135 0.000 1.105 364 F CB 1.415 40.352 39.000 -0.105 0.000 1.189 364 F HN 0.059 nan 8.300 nan 0.000 0.515 365 L N 4.028 125.261 121.223 0.016 0.000 2.276 365 L HA 0.390 4.730 4.340 0.000 0.000 0.286 365 L C -1.419 175.215 176.870 -0.393 0.000 1.061 365 L CA -0.406 54.111 54.840 -0.538 0.000 0.807 365 L CB -0.110 41.450 42.059 -0.832 0.000 1.177 365 L HN 0.346 nan 8.230 nan 0.000 0.429 366 Y N 5.386 125.468 120.300 -0.363 0.000 2.360 366 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 366 Y C -0.274 175.485 175.900 -0.236 0.000 1.039 366 Y CA -0.654 57.294 58.100 -0.252 0.000 1.109 366 Y CB 1.369 39.725 38.460 -0.174 0.000 1.201 366 Y HN 0.397 nan 8.280 nan 0.000 0.458 367 I N 4.398 124.924 120.570 -0.075 0.000 2.406 367 I HA 0.375 4.545 4.170 0.000 0.000 0.290 367 I C -0.718 175.391 176.117 -0.013 0.000 0.999 367 I CA -0.335 60.920 61.300 -0.076 0.000 1.124 367 I CB 1.348 39.261 38.000 -0.147 0.000 1.289 367 I HN 0.404 nan 8.210 nan 0.000 0.441 368 I N 7.071 127.648 120.570 0.011 0.000 2.330 368 I HA 0.428 4.598 4.170 0.000 0.000 0.289 368 I C -0.690 175.446 176.117 0.031 0.000 1.001 368 I CA -0.369 60.951 61.300 0.034 0.000 1.193 368 I CB 0.760 38.785 38.000 0.042 0.000 1.345 368 I HN 0.300 nan 8.210 nan 0.000 0.461 369 L N 5.524 126.771 121.223 0.039 0.000 2.362 369 L HA 0.709 5.049 4.340 0.000 0.000 0.271 369 L C 0.506 177.407 176.870 0.053 0.000 1.002 369 L CA -0.594 54.277 54.840 0.052 0.000 0.818 369 L CB 2.017 44.117 42.059 0.068 0.000 1.298 369 L HN 0.615 nan 8.230 nan 0.000 0.420 370 G N -0.159 108.680 108.800 0.066 0.000 2.531 370 G HA2 0.199 4.159 3.960 0.000 0.000 0.313 370 G HA3 0.199 4.159 3.960 0.000 0.000 0.313 370 G C 0.169 175.129 174.900 0.100 0.000 1.238 370 G CA -0.299 44.842 45.100 0.069 0.000 0.994 370 G HN 0.655 nan 8.290 nan 0.000 0.493 371 D N 0.155 120.635 120.400 0.133 0.000 2.248 371 D HA -0.076 4.564 4.640 0.000 0.000 0.189 371 D C 1.769 178.147 176.300 0.130 0.000 1.011 371 D CA 2.372 56.464 54.000 0.153 0.000 0.868 371 D CB -0.604 40.368 40.800 0.287 0.000 0.931 371 D HN 1.108 nan 8.370 nan 0.000 0.449 375 T N 2.425 116.988 114.554 0.015 0.000 2.909 375 T HA 0.479 4.829 4.350 0.000 0.000 0.289 375 T C 1.067 175.767 174.700 -0.000 0.000 1.005 375 T CA -0.662 61.441 62.100 0.005 0.000 1.084 375 T CB 2.120 70.987 68.868 -0.002 0.000 0.975 375 T HN 0.396 nan 8.240 nan 0.000 0.509 376 L N 1.378 122.600 121.223 -0.002 0.000 2.450 376 L HA 0.013 4.353 4.340 0.000 0.000 0.224 376 L C 1.523 178.383 176.870 -0.016 0.000 1.149 376 L CA 1.525 56.357 54.840 -0.012 0.000 0.816 376 L CB -0.780 41.273 42.059 -0.009 0.000 0.932 376 L HN 0.741 nan 8.230 nan 0.000 0.449 377 D N -0.852 119.541 120.400 -0.011 0.000 2.075 377 D HA -0.114 4.526 4.640 0.000 0.000 0.196 377 D C 0.630 176.919 176.300 -0.020 0.000 0.985 377 D CA 1.530 55.522 54.000 -0.013 0.000 0.834 377 D CB -0.235 40.561 40.800 -0.007 0.000 0.987 377 D HN 0.536 nan 8.370 nan 0.000 0.452 384 G N -0.010 108.758 108.800 -0.054 0.000 2.221 384 G HA2 -0.163 3.797 3.960 0.000 0.000 0.265 384 G HA3 -0.163 3.797 3.960 0.000 0.000 0.265 384 G C -0.545 174.325 174.900 -0.050 0.000 1.041 384 G CA 0.297 45.378 45.100 -0.032 0.000 0.807 384 G HN 0.419 nan 8.290 nan 0.000 0.502 385 L N 1.075 122.241 121.223 -0.095 0.000 2.333 385 L HA 0.762 5.102 4.340 0.000 0.000 0.280 385 L C 0.821 177.600 176.870 -0.150 0.000 1.004 385 L CA -0.060 54.711 54.840 -0.115 0.000 0.820 385 L CB 1.785 43.761 42.059 -0.139 0.000 1.247 385 L HN 0.420 nan 8.230 nan 0.000 0.416 386 S N 2.259 117.865 115.700 -0.157 0.000 2.563 386 S HA 0.008 4.479 4.470 0.000 0.000 0.284 386 S C 0.521 174.904 174.600 -0.363 0.000 1.331 386 S CA 0.121 58.133 58.200 -0.313 0.000 1.047 386 S CB 0.443 63.545 63.200 -0.164 0.000 0.859 386 S HN 0.756 nan 8.310 nan 0.000 0.514 387 D N 2.287 122.312 120.400 -0.625 0.000 2.349 387 D HA 0.188 4.828 4.640 0.000 0.000 0.214 387 D C 0.820 176.941 176.300 -0.299 0.000 1.063 387 D CA 0.347 54.095 54.000 -0.420 0.000 0.847 387 D CB -0.103 40.467 40.800 -0.385 0.000 0.933 387 D HN 0.592 nan 8.370 nan 0.000 0.513 388 F N 1.063 120.990 119.950 -0.038 0.000 2.502 388 F HA 0.026 4.553 4.527 0.000 0.000 0.298 388 F C 1.274 177.061 175.800 -0.021 0.000 1.111 388 F CA 0.123 58.103 58.000 -0.034 0.000 1.445 388 F CB -1.588 37.393 39.000 -0.031 0.000 1.081 388 F HN -0.210 nan 8.300 nan 0.000 0.558 389 T N -0.870 113.745 114.554 0.103 0.000 2.902 389 T HA 0.390 4.740 4.350 0.000 0.000 0.301 389 T C 1.326 176.055 174.700 0.049 0.000 1.012 389 T CA 0.125 62.270 62.100 0.074 0.000 1.151 389 T CB 0.809 69.702 68.868 0.041 0.000 0.946 389 T HN 0.659 nan 8.240 nan 0.000 0.542 390 G N 2.452 111.282 108.800 0.049 0.000 2.147 390 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 390 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 390 G C 0.098 175.013 174.900 0.024 0.000 1.005 390 G CA 0.029 45.135 45.100 0.009 0.000 0.713 390 G HN 1.073 nan 8.290 nan 0.000 0.515 391 S N -1.888 113.849 115.700 0.062 0.000 2.667 391 S HA 0.773 5.243 4.470 0.000 0.000 0.292 391 S C -0.186 174.459 174.600 0.075 0.000 1.126 391 S CA -0.626 57.624 58.200 0.083 0.000 0.881 391 S CB 2.749 66.019 63.200 0.117 0.000 1.132 391 S HN 0.750 nan 8.310 nan 0.000 0.492 392 V N 2.249 122.218 119.914 0.092 0.000 2.398 392 V HA 0.458 4.578 4.120 0.000 0.000 0.286 392 V C -0.602 175.545 176.094 0.088 0.000 1.026 392 V CA -0.523 61.842 62.300 0.109 0.000 0.868 392 V CB 0.772 32.710 31.823 0.191 0.000 0.982 392 V HN 0.622 nan 8.190 nan 0.000 0.443 393 L N 5.155 126.365 121.223 -0.021 0.000 2.325 393 L HA 0.701 5.041 4.340 0.000 0.000 0.278 393 L C 0.035 176.735 176.870 -0.284 0.000 1.023 393 L CA -0.630 54.123 54.840 -0.145 0.000 0.811 393 L CB 1.683 43.574 42.059 -0.281 0.000 1.249 393 L HN 0.559 nan 8.230 nan 0.000 0.431 394 R N 3.226 123.489 120.500 -0.395 0.000 2.502 394 R HA 0.702 5.042 4.340 0.000 0.000 0.300 394 R C -1.735 174.243 176.300 -0.537 0.000 0.984 394 R CA -0.483 55.199 56.100 -0.697 0.000 0.882 394 R CB 1.251 30.918 30.300 -1.056 0.000 1.180 394 R HN 0.581 nan 8.270 nan 0.000 0.444 395 L N 2.230 123.168 121.223 -0.476 0.000 2.370 395 L HA 0.443 4.783 4.340 0.000 0.000 0.266 395 L C -0.629 176.197 176.870 -0.073 0.000 1.002 395 L CA -1.167 53.484 54.840 -0.315 0.000 0.818 395 L CB 2.073 43.873 42.059 -0.430 0.000 1.325 395 L HN 0.494 nan 8.230 nan 0.000 0.418 396 D N 1.297 121.738 120.400 0.069 0.000 2.347 396 D HA 0.200 4.840 4.640 0.000 0.000 0.235 396 D C 0.693 177.159 176.300 0.277 0.000 1.149 396 D CA -0.244 53.957 54.000 0.336 0.000 0.850 396 D CB 2.043 43.064 40.800 0.368 0.000 1.061 396 D HN 0.384 nan 8.370 nan 0.000 0.487 397 V N 0.774 120.891 119.914 0.339 0.000 3.608 397 V HA 0.153 4.273 4.120 0.000 0.000 0.269 397 V C 0.374 176.704 176.094 0.394 0.000 1.245 397 V CA 0.291 62.838 62.300 0.411 0.000 1.138 397 V CB -0.019 32.101 31.823 0.494 0.000 0.841 397 V HN 0.227 nan 8.190 nan 0.000 0.451 398 D N 1.980 122.574 120.400 0.323 0.000 3.134 398 D HA 0.238 4.878 4.640 0.000 0.000 0.248 398 D C 0.500 176.920 176.300 0.199 0.000 1.273 398 D CA 0.450 54.606 54.000 0.260 0.000 0.904 398 D CB 0.382 41.310 40.800 0.214 0.000 1.089 398 D HN 0.390 nan 8.370 nan 0.000 0.478 399 T N 0.050 114.723 114.554 0.198 0.000 2.909 399 T HA 0.173 4.523 4.350 0.000 0.000 0.289 399 T C 0.095 174.870 174.700 0.125 0.000 1.005 399 T CA -0.558 61.630 62.100 0.148 0.000 1.084 399 T CB 1.187 70.129 68.868 0.122 0.000 0.975 399 T HN -0.064 nan 8.240 nan 0.000 0.509 403 N N 1.494 120.230 118.700 0.061 0.000 2.368 403 N HA 0.080 4.820 4.740 0.000 0.000 0.176 403 N C 0.346 175.845 175.510 -0.018 0.000 1.021 403 N CA 1.048 54.114 53.050 0.026 0.000 0.888 403 N CB 0.552 39.037 38.487 -0.003 0.000 0.995 403 N HN 0.424 nan 8.380 nan 0.000 0.437 404 V N 2.644 122.525 119.914 -0.055 0.000 2.540 404 V HA 0.244 4.364 4.120 0.000 0.000 0.302 404 V C -1.399 174.571 176.094 -0.207 0.000 1.035 404 V CA -1.300 60.892 62.300 -0.179 0.000 0.873 404 V CB 2.268 33.946 31.823 -0.242 0.000 0.992 404 V HN -0.064 nan 8.190 nan 0.000 0.428 405 P HA -0.048 nan 4.420 nan 0.000 0.218 405 P C -0.193 176.784 177.300 -0.540 0.000 1.149 405 P CA 1.353 64.244 63.100 -0.349 0.000 0.817 405 P CB 0.087 31.584 31.700 -0.339 0.000 0.785 406 Y N -2.859 117.126 120.300 -0.526 0.000 2.553 406 Y HA 0.744 5.294 4.550 0.000 0.000 0.347 406 Y C -0.318 175.467 175.900 -0.192 0.000 1.019 406 Y CA -1.562 56.267 58.100 -0.452 0.000 1.032 406 Y CB 0.844 38.905 38.460 -0.664 0.000 1.284 406 Y HN -0.303 nan 8.280 nan 0.000 0.466 407 S N 1.738 117.513 115.700 0.124 0.000 2.651 407 S HA 0.694 5.164 4.470 0.000 0.000 0.291 407 S C -0.839 173.868 174.600 0.178 0.000 1.141 407 S CA -0.710 57.558 58.200 0.114 0.000 1.027 407 S CB 0.417 63.693 63.200 0.127 0.000 1.043 407 S HN 0.586 nan 8.310 nan 0.000 0.530 408 I N 4.493 125.146 120.570 0.138 0.000 2.312 408 I HA 0.349 4.519 4.170 0.000 0.000 0.290 408 I C -2.031 174.181 176.117 0.159 0.000 1.008 408 I CA -2.275 59.096 61.300 0.119 0.000 1.226 408 I CB 1.382 39.448 38.000 0.109 0.000 1.371 408 I HN 0.466 nan 8.210 nan 0.000 0.468 409 P HA 0.026 nan 4.420 nan 0.000 0.265 409 P C 0.093 177.410 177.300 0.029 0.000 1.187 409 P CA -0.190 62.823 63.100 -0.145 0.000 0.766 409 P CB 0.608 31.777 31.700 -0.885 0.000 0.820 410 R N 1.701 122.172 120.500 -0.049 0.000 2.083 410 R HA -0.133 4.207 4.340 0.000 0.000 0.237 410 R C 1.998 178.018 176.300 -0.465 0.000 1.137 410 R CA 2.204 58.033 56.100 -0.451 0.000 0.951 410 R CB -1.914 28.228 30.300 -0.263 0.000 0.851 410 R HN 0.602 nan 8.270 nan 0.000 0.434 411 S N -0.058 115.543 115.700 -0.164 0.000 2.754 411 S HA 0.092 4.562 4.470 0.000 0.000 0.223 411 S C 0.252 174.931 174.600 0.133 0.000 0.951 411 S CA -0.560 57.600 58.200 -0.066 0.000 0.954 411 S CB -0.692 62.500 63.200 -0.014 0.000 0.780 411 S HN 0.237 nan 8.310 nan 0.000 0.509 412 N N 3.432 122.213 118.700 0.136 0.000 2.530 412 N HA 0.226 4.966 4.740 0.000 0.000 0.273 412 N C -2.729 172.992 175.510 0.352 0.000 1.173 412 N CA -1.525 51.712 53.050 0.312 0.000 0.967 412 N CB 0.848 39.482 38.487 0.246 0.000 1.109 412 N HN 0.230 nan 8.380 nan 0.000 0.453 413 P HA 0.097 nan 4.420 nan 0.000 0.275 413 P C -1.031 176.509 177.300 0.399 0.000 1.227 413 P CA 0.366 63.635 63.100 0.283 0.000 0.781 413 P CB 0.447 32.269 31.700 0.203 0.000 0.906 414 H N -0.803 118.356 119.070 0.149 0.000 3.022 414 H HA -0.199 4.357 4.556 0.000 0.000 0.258 414 H C 0.676 176.088 175.328 0.139 0.000 1.212 414 H CA 0.724 56.843 56.048 0.118 0.000 1.126 414 H CB -2.865 26.950 29.762 0.088 0.000 1.267 414 H HN 0.396 nan 8.280 nan 0.000 0.345 415 F N 1.528 121.552 119.950 0.124 0.000 2.069 415 F HA -0.136 4.392 4.527 0.000 0.000 0.298 415 F C 1.814 177.654 175.800 0.067 0.000 1.113 415 F CA 2.110 60.162 58.000 0.087 0.000 1.214 415 F CB -0.065 38.974 39.000 0.065 0.000 0.978 415 F HN 0.308 nan 8.300 nan 0.000 0.474 416 N N 0.680 119.334 118.700 -0.077 0.000 2.509 416 N HA 0.015 4.755 4.740 0.000 0.000 0.239 416 N C 0.738 176.197 175.510 -0.084 0.000 1.215 416 N CA 0.664 53.603 53.050 -0.186 0.000 0.882 416 N CB -0.191 38.296 38.487 0.000 0.000 1.189 416 N HN 0.618 nan 8.380 nan 0.000 0.490 417 S N -0.568 115.098 115.700 -0.056 0.000 4.157 417 S HA -0.449 4.021 4.470 0.000 0.000 0.538 417 S C 1.412 176.039 174.600 0.044 0.000 1.717 417 S CA 2.670 60.878 58.200 0.014 0.000 4.089 417 S CB -1.800 61.384 63.200 -0.026 0.000 1.082 417 S HN 0.533 nan 8.310 nan 0.000 0.457 418 T N 2.117 116.679 114.554 0.014 0.000 12.649 418 T HA -0.432 3.918 4.350 0.000 0.000 0.419 418 T C 0.195 174.919 174.700 0.040 0.000 1.441 418 T CA 2.654 64.764 62.100 0.017 0.000 2.377 418 T CB -2.583 66.290 68.868 0.007 0.000 2.839 418 T HN 1.057 nan 8.240 nan 0.000 0.764 419 N N 2.616 121.359 118.700 0.072 0.000 2.399 419 N HA 0.143 4.883 4.740 0.000 0.000 0.284 419 N C 1.472 177.083 175.510 0.167 0.000 1.283 419 N CA 0.033 53.160 53.050 0.128 0.000 0.972 419 N CB 0.406 38.995 38.487 0.169 0.000 1.328 419 N HN 0.572 nan 8.380 nan 0.000 0.486 420 Q N 1.430 121.268 119.800 0.063 0.000 2.084 420 Q HA -0.198 4.142 4.340 0.000 0.000 0.215 420 Q C -1.338 174.675 176.000 0.022 0.000 1.020 420 Q CA 1.270 57.085 55.803 0.020 0.000 0.887 420 Q CB -1.313 27.410 28.738 -0.025 0.000 0.975 420 Q HN 0.574 nan 8.270 nan 0.000 0.413 421 P HA 0.120 nan 4.420 nan 0.000 0.291 421 P C -2.319 174.990 177.300 0.015 0.000 1.340 421 P CA -1.443 61.662 63.100 0.008 0.000 0.799 421 P CB 1.251 32.925 31.700 -0.043 0.000 0.917 422 P HA -0.017 nan 4.420 nan 0.000 0.227 422 P C 0.817 178.182 177.300 0.108 0.000 1.161 422 P CA 1.003 64.179 63.100 0.126 0.000 0.788 422 P CB 0.468 32.222 31.700 0.089 0.000 0.822 423 E N -0.315 119.944 120.200 0.099 0.000 2.358 423 E HA 0.010 4.360 4.350 0.000 0.000 0.195 423 E C 0.489 177.091 176.600 0.003 0.000 1.010 423 E CA 0.218 56.614 56.400 -0.007 0.000 0.856 423 E CB -0.518 29.083 29.700 -0.164 0.000 0.795 423 E HN 0.051 nan 8.360 nan 0.000 0.504 424 V N 2.053 121.993 119.914 0.044 0.000 2.479 424 V HA -0.031 4.089 4.120 0.000 0.000 0.281 424 V C 0.367 176.519 176.094 0.097 0.000 1.031 424 V CA 0.289 62.612 62.300 0.039 0.000 1.038 424 V CB 0.592 32.386 31.823 -0.049 0.000 0.981 424 V HN 0.134 nan 8.190 nan 0.000 0.478 425 F N 3.873 123.799 119.950 -0.040 0.000 2.500 425 F HA 0.644 5.171 4.527 0.000 0.000 0.285 425 F C 0.929 176.716 175.800 -0.020 0.000 1.088 425 F CA 0.473 58.454 58.000 -0.032 0.000 1.432 425 F CB 0.425 39.386 39.000 -0.064 0.000 1.131 425 F HN 0.526 nan 8.300 nan 0.000 0.582 426 A N -0.160 122.685 122.820 0.042 0.000 2.566 426 A HA 0.533 4.853 4.320 0.000 0.000 0.297 426 A C -1.435 176.158 177.584 0.014 0.000 1.059 426 A CA -0.564 51.434 52.037 -0.064 0.000 0.691 426 A CB 0.519 19.459 19.000 -0.100 0.000 1.282 426 A HN 0.423 nan 8.150 nan 0.000 0.401 427 H N -0.622 118.421 119.070 -0.046 0.000 2.797 427 H HA 0.810 5.366 4.556 0.000 0.000 0.362 427 H C 0.524 175.808 175.328 -0.073 0.000 1.183 427 H CA -0.486 55.532 56.048 -0.051 0.000 1.197 427 H CB 1.788 31.517 29.762 -0.054 0.000 1.835 427 H HN 1.982 nan 8.280 nan 0.000 0.567 428 G N 0.025 108.830 108.800 0.009 0.000 2.229 428 G HA2 -0.207 3.753 3.960 0.000 0.000 0.189 428 G HA3 -0.207 3.753 3.960 0.000 0.000 0.189 428 G C -0.438 174.300 174.900 -0.269 0.000 1.000 428 G CA -0.156 44.873 45.100 -0.118 0.000 0.663 428 G HN 0.493 nan 8.290 nan 0.000 0.493 429 L N 1.527 122.641 121.223 -0.181 0.000 2.499 429 L HA 0.488 4.828 4.340 0.000 0.000 0.273 429 L C 1.409 178.128 176.870 -0.251 0.000 1.195 429 L CA 0.738 55.484 54.840 -0.157 0.000 0.882 429 L CB 0.465 42.491 42.059 -0.055 0.000 1.133 429 L HN 0.368 nan 8.230 nan 0.000 0.483 430 H N 0.517 119.582 119.070 -0.009 0.000 2.343 430 H HA 0.166 4.722 4.556 0.000 0.000 0.322 430 H C -0.124 175.149 175.328 -0.092 0.000 1.194 430 H CA 0.292 56.339 56.048 -0.002 0.000 1.780 430 H CB 0.430 30.190 29.762 -0.003 0.000 1.521 430 H HN 0.554 nan 8.280 nan 0.000 0.638 431 D N 1.362 121.703 120.400 -0.099 0.000 2.412 431 D HA 0.240 4.880 4.640 0.000 0.000 0.276 431 D C -2.813 173.400 176.300 -0.146 0.000 1.196 431 D CA -2.408 51.391 54.000 -0.336 0.000 0.905 431 D CB 0.793 41.071 40.800 -0.871 0.000 1.081 431 D HN 0.023 nan 8.370 nan 0.000 0.502 432 P HA 0.340 nan 4.420 nan 0.000 0.277 432 P C 0.469 177.769 177.300 -0.000 0.000 1.240 432 P CA -0.396 62.692 63.100 -0.020 0.000 0.798 432 P CB 1.317 33.020 31.700 0.006 0.000 0.979 433 G N 1.382 110.200 108.800 0.029 0.000 2.531 433 G HA2 0.223 4.183 3.960 0.000 0.000 0.253 433 G HA3 0.223 4.183 3.960 0.000 0.000 0.253 433 G C -0.455 174.508 174.900 0.105 0.000 1.439 433 G CA -0.456 44.687 45.100 0.072 0.000 1.056 433 G HN 0.409 nan 8.290 nan 0.000 0.555 434 R N -0.347 120.247 120.500 0.158 0.000 2.351 434 R HA 0.142 4.482 4.340 0.000 0.000 0.318 434 R C -0.680 175.705 176.300 0.142 0.000 1.055 434 R CA -0.175 56.024 56.100 0.164 0.000 0.968 434 R CB -0.566 29.891 30.300 0.262 0.000 0.974 434 R HN 0.378 nan 8.270 nan 0.000 0.439 435 c N 3.948 122.613 118.600 0.108 0.000 2.435 435 c HA 0.446 5.016 4.570 0.000 0.000 0.375 435 c C 0.924 175.054 174.090 0.066 0.000 1.281 435 c CA -0.866 55.529 56.329 0.110 0.000 1.963 435 c CB 0.322 42.882 42.510 0.084 0.000 2.490 435 c HN 0.790 nan 8.230 nan 0.000 0.557 436 A N 3.298 126.158 122.820 0.068 0.000 2.440 436 A HA 0.550 4.870 4.320 0.000 0.000 0.251 436 A C -0.314 177.300 177.584 0.049 0.000 1.089 436 A CA -0.052 51.982 52.037 -0.006 0.000 0.779 436 A CB 0.217 19.196 19.000 -0.036 0.000 1.022 436 A HN 0.791 nan 8.150 nan 0.000 0.492 437 V N 3.919 123.813 119.914 -0.033 0.000 2.443 437 V HA 0.288 4.408 4.120 0.000 0.000 0.293 437 V C -0.526 175.499 176.094 -0.116 0.000 1.021 437 V CA -0.710 61.565 62.300 -0.041 0.000 0.848 437 V CB 1.630 33.423 31.823 -0.051 0.000 0.998 437 V HN 0.990 nan 8.190 nan 0.000 0.424 438 D N 3.868 124.201 120.400 -0.111 0.000 2.168 438 D HA 0.449 5.089 4.640 0.000 0.000 0.246 438 D C 0.416 176.585 176.300 -0.219 0.000 1.050 438 D CA -0.529 53.322 54.000 -0.248 0.000 0.857 438 D CB 2.010 42.640 40.800 -0.283 0.000 1.169 438 D HN 0.493 nan 8.370 nan 0.000 0.453 439 R N 1.711 122.066 120.500 -0.243 0.000 2.469 439 R HA 0.140 4.480 4.340 0.000 0.000 0.250 439 R C -0.093 176.256 176.300 0.081 0.000 0.909 439 R CA -0.466 55.612 56.100 -0.036 0.000 1.050 439 R CB 0.276 30.570 30.300 -0.011 0.000 1.256 439 R HN 0.588 nan 8.270 nan 0.000 0.550 448 L N -0.300 121.055 121.223 0.221 0.000 2.434 448 L HA 0.720 5.060 4.340 0.000 0.000 0.260 448 L C -1.512 175.496 176.870 0.230 0.000 0.983 448 L CA 0.166 55.131 54.840 0.209 0.000 0.820 448 L CB 2.554 44.651 42.059 0.062 0.000 1.361 448 L HN 0.798 nan 8.230 nan 0.000 0.410 449 T N 5.141 119.812 114.554 0.195 0.000 2.928 449 T HA 0.602 4.952 4.350 0.000 0.000 0.296 449 T C -0.829 173.957 174.700 0.144 0.000 1.000 449 T CA -0.212 62.014 62.100 0.210 0.000 0.989 449 T CB 1.070 70.128 68.868 0.316 0.000 1.005 449 T HN 0.661 nan 8.240 nan 0.000 0.442 450 I N 1.482 122.125 120.570 0.121 0.000 2.465 450 I HA 0.795 4.965 4.170 0.000 0.000 0.291 450 I C -1.454 174.733 176.117 0.116 0.000 1.014 450 I CA -1.213 60.147 61.300 0.099 0.000 1.093 450 I CB 1.777 39.794 38.000 0.028 0.000 1.267 450 I HN 0.543 nan 8.210 nan 0.000 0.431 451 L N 6.967 128.282 121.223 0.154 0.000 2.372 451 L HA 0.574 4.914 4.340 0.000 0.000 0.273 451 L C -1.134 175.825 176.870 0.148 0.000 0.989 451 L CA -0.183 54.720 54.840 0.105 0.000 0.841 451 L CB 1.223 43.348 42.059 0.109 0.000 1.225 451 L HN 0.828 nan 8.230 nan 0.000 0.414 452 c N 2.138 120.755 118.600 0.028 0.000 2.329 452 c HA 0.530 5.100 4.570 0.000 0.000 0.329 452 c C 0.567 174.643 174.090 -0.023 0.000 1.275 452 c CA -0.850 55.507 56.329 0.046 0.000 1.726 452 c CB 1.161 43.678 42.510 0.012 0.000 2.291 452 c HN 0.808 nan 8.230 nan 0.000 0.514 453 S N 1.727 117.442 115.700 0.025 0.000 2.448 453 S HA 0.276 4.746 4.470 0.000 0.000 0.279 453 S C -0.772 173.801 174.600 -0.046 0.000 1.195 453 S CA -0.164 57.996 58.200 -0.066 0.000 1.051 453 S CB 0.410 63.513 63.200 -0.162 0.000 0.948 453 S HN 0.736 nan 8.310 nan 0.000 0.493 454 D N 2.301 122.671 120.400 -0.051 0.000 2.349 454 D HA 0.313 4.953 4.640 0.000 0.000 0.232 454 D C 0.823 177.093 176.300 -0.051 0.000 1.071 454 D CA -0.292 53.681 54.000 -0.044 0.000 0.832 454 D CB 1.994 42.780 40.800 -0.024 0.000 1.086 454 D HN 0.531 nan 8.370 nan 0.000 0.504 455 S N 3.303 118.956 115.700 -0.078 0.000 2.377 455 S HA -0.104 4.366 4.470 0.000 0.000 0.223 455 S C 0.768 175.323 174.600 -0.076 0.000 1.030 455 S CA 0.859 59.010 58.200 -0.082 0.000 0.970 455 S CB -0.132 63.006 63.200 -0.103 0.000 0.830 455 S HN 0.665 nan 8.310 nan 0.000 0.473 456 N N 0.453 119.095 118.700 -0.096 0.000 2.778 456 N HA -0.205 4.535 4.740 0.000 0.000 0.249 456 N C 0.934 176.426 175.510 -0.030 0.000 1.069 456 N CA 1.138 54.130 53.050 -0.096 0.000 0.831 456 N CB -2.019 36.389 38.487 -0.131 0.000 1.142 456 N HN 0.687 nan 8.380 nan 0.000 0.573 457 G N 0.758 109.564 108.800 0.009 0.000 3.024 457 G HA2 -0.491 3.469 3.960 0.000 0.000 0.339 457 G HA3 -0.491 3.469 3.960 0.000 0.000 0.339 457 G C 0.897 175.808 174.900 0.018 0.000 1.200 457 G CA 1.318 46.466 45.100 0.079 0.000 0.968 457 G HN 0.481 nan 8.290 nan 0.000 0.593 458 K N 1.459 121.862 120.400 0.004 0.000 2.167 458 K HA 0.065 4.385 4.320 0.000 0.000 0.203 458 K C 1.071 177.654 176.600 -0.029 0.000 1.052 458 K CA 0.767 57.044 56.287 -0.015 0.000 0.956 458 K CB -0.138 32.349 32.500 -0.022 0.000 0.735 458 K HN 0.597 nan 8.250 nan 0.000 0.451 459 N N 1.275 119.947 118.700 -0.047 0.000 2.503 459 N HA 0.080 4.821 4.740 0.000 0.000 0.267 459 N C -0.749 174.734 175.510 -0.045 0.000 1.214 459 N CA -0.417 52.600 53.050 -0.056 0.000 0.959 459 N CB 0.602 39.033 38.487 -0.093 0.000 1.142 459 N HN -0.046 nan 8.380 nan 0.000 0.455 460 R N 0.913 121.391 120.500 -0.036 0.000 2.538 460 R HA -0.001 4.339 4.340 0.000 0.000 0.282 460 R C 0.301 176.584 176.300 -0.028 0.000 1.009 460 R CA -0.169 55.916 56.100 -0.025 0.000 1.063 460 R CB -0.023 30.265 30.300 -0.020 0.000 0.945 460 R HN 0.619 nan 8.270 nan 0.000 0.414 461 S N 1.597 117.289 115.700 -0.014 0.000 2.573 461 S HA 0.234 4.704 4.470 0.000 0.000 0.277 461 S C 0.352 174.960 174.600 0.013 0.000 1.346 461 S CA -0.362 57.836 58.200 -0.003 0.000 1.034 461 S CB 1.167 64.372 63.200 0.008 0.000 0.879 461 S HN 0.707 nan 8.310 nan 0.000 0.528 462 S N 0.717 116.416 115.700 -0.001 0.000 2.880 462 S HA 0.889 5.359 4.470 0.000 0.000 0.308 462 S C -0.862 173.662 174.600 -0.126 0.000 1.195 462 S CA -0.665 57.481 58.200 -0.091 0.000 0.866 462 S CB 0.938 64.053 63.200 -0.141 0.000 1.254 462 S HN 1.729 nan 8.310 nan 0.000 0.571 463 A N 0.139 122.689 122.820 -0.450 0.000 2.401 463 A HA 0.898 5.218 4.320 0.000 0.000 0.310 463 A C -0.643 176.537 177.584 -0.674 0.000 1.075 463 A CA -0.937 50.722 52.037 -0.630 0.000 0.746 463 A CB 1.242 19.510 19.000 -1.220 0.000 1.277 463 A HN 0.752 nan 8.150 nan 0.000 0.425 464 R N 0.345 120.577 120.500 -0.445 0.000 2.795 464 R HA 0.745 5.085 4.340 0.000 0.000 0.275 464 R C -1.529 174.650 176.300 -0.202 0.000 0.981 464 R CA -0.611 55.313 56.100 -0.294 0.000 0.917 464 R CB 2.523 32.731 30.300 -0.155 0.000 1.202 464 R HN 0.708 nan 8.270 nan 0.000 0.469 465 I N 2.432 122.951 120.570 -0.086 0.000 2.548 465 I HA 0.315 4.485 4.170 0.000 0.000 0.287 465 I C -1.872 174.276 176.117 0.051 0.000 1.103 465 I CA -1.050 60.258 61.300 0.012 0.000 1.049 465 I CB 1.687 39.751 38.000 0.108 0.000 1.232 465 I HN 0.445 nan 8.210 nan 0.000 0.429 466 L N 7.490 128.756 121.223 0.072 0.000 2.329 466 L HA 0.570 4.910 4.340 0.000 0.000 0.279 466 L C -1.061 175.893 176.870 0.139 0.000 1.014 466 L CA 0.140 55.035 54.840 0.093 0.000 0.814 466 L CB 1.713 43.844 42.059 0.120 0.000 1.257 466 L HN 0.605 nan 8.230 nan 0.000 0.424 467 Q N 5.768 125.656 119.800 0.146 0.000 2.337 467 Q HA 0.622 4.962 4.340 0.000 0.000 0.270 467 Q C -1.505 174.626 176.000 0.218 0.000 1.043 467 Q CA -0.510 55.403 55.803 0.183 0.000 0.794 467 Q CB 2.857 31.700 28.738 0.175 0.000 1.281 467 Q HN 0.567 nan 8.270 nan 0.000 0.446 468 I N 3.013 123.739 120.570 0.260 0.000 2.468 468 I HA 0.385 4.555 4.170 0.000 0.000 0.284 468 I C -0.406 175.893 176.117 0.303 0.000 1.038 468 I CA -0.455 61.062 61.300 0.361 0.000 1.083 468 I CB 1.566 39.815 38.000 0.415 0.000 1.223 468 I HN 0.538 nan 8.210 nan 0.000 0.443 469 I N 4.535 125.295 120.570 0.316 0.000 3.276 469 I HA 0.179 4.349 4.170 0.000 0.000 0.306 469 I C 0.842 177.070 176.117 0.185 0.000 1.060 469 I CA -0.572 60.846 61.300 0.196 0.000 1.133 469 I CB 0.773 38.857 38.000 0.141 0.000 1.473 469 I HN 0.581 nan 8.210 nan 0.000 0.649 470 K N 2.904 123.370 120.400 0.110 0.000 2.430 470 K HA 0.013 4.333 4.320 0.000 0.000 0.280 470 K C 0.272 176.920 176.600 0.079 0.000 1.063 470 K CA 0.414 56.758 56.287 0.094 0.000 1.071 470 K CB -0.096 32.436 32.500 0.053 0.000 0.899 470 K HN 0.862 nan 8.250 nan 0.000 0.473 471 G N 5.444 114.323 108.800 0.131 0.000 2.256 471 G HA2 -0.293 3.667 3.960 0.000 0.000 0.269 471 G HA3 -0.293 3.667 3.960 0.000 0.000 0.269 471 G C -0.148 174.737 174.900 -0.025 0.000 0.443 471 G CA 0.712 45.881 45.100 0.115 0.000 1.051 471 G HN 0.729 nan 8.290 nan 0.000 0.442 472 K N 1.023 121.318 120.400 -0.176 0.000 2.164 472 K HA 0.464 4.784 4.320 0.000 0.000 0.258 472 K C -0.810 175.503 176.600 -0.479 0.000 0.951 472 K CA -1.175 54.938 56.287 -0.290 0.000 0.844 472 K CB 1.823 34.157 32.500 -0.277 0.000 1.099 472 K HN -0.062 nan 8.250 nan 0.000 0.435 473 D N 2.732 122.957 120.400 -0.291 0.000 2.368 473 D HA 0.019 4.659 4.640 0.000 0.000 0.268 473 D C -0.902 175.272 176.300 -0.211 0.000 1.298 473 D CA 0.442 54.313 54.000 -0.215 0.000 0.938 473 D CB -0.172 40.547 40.800 -0.134 0.000 1.101 473 D HN 0.350 nan 8.370 nan 0.000 0.509 474 Y N 0.921 121.244 120.300 0.039 0.000 2.336 474 Y HA 0.115 4.665 4.550 0.000 0.000 0.335 474 Y C 1.711 177.615 175.900 0.008 0.000 1.046 474 Y CA -0.366 57.749 58.100 0.024 0.000 1.198 474 Y CB 1.388 39.861 38.460 0.022 0.000 1.182 474 Y HN 0.383 nan 8.280 nan 0.000 0.502 475 E N 1.491 121.772 120.200 0.135 0.000 2.162 475 E HA -0.005 4.345 4.350 0.000 0.000 0.193 475 E C 0.121 176.722 176.600 0.002 0.000 0.953 475 E CA 0.285 56.715 56.400 0.050 0.000 0.849 475 E CB 0.371 30.086 29.700 0.025 0.000 0.810 475 E HN 0.616 nan 8.360 nan 0.000 0.470 476 S N 0.128 115.847 115.700 0.031 0.000 2.608 476 S HA 0.308 4.778 4.470 0.000 0.000 0.291 476 S C -0.317 174.261 174.600 -0.036 0.000 1.146 476 S CA -0.927 57.270 58.200 -0.006 0.000 1.043 476 S CB 1.680 64.882 63.200 0.003 0.000 1.037 476 S HN 0.079 nan 8.310 nan 0.000 0.520 477 E N 2.287 122.458 120.200 -0.049 0.000 2.415 477 E HA 0.177 4.527 4.350 0.000 0.000 0.263 477 E C -2.219 174.198 176.600 -0.305 0.000 0.995 477 E CA -1.288 54.994 56.400 -0.195 0.000 0.915 477 E CB -0.117 29.547 29.700 -0.059 0.000 0.951 477 E HN 0.455 nan 8.360 nan 0.000 0.449 478 P HA -0.040 nan 4.420 nan 0.000 0.265 478 P C -0.838 176.302 177.300 -0.267 0.000 1.193 478 P CA 0.165 62.999 63.100 -0.443 0.000 0.765 478 P CB 0.596 31.898 31.700 -0.663 0.000 0.823 479 S N 2.265 117.876 115.700 -0.149 0.000 2.537 479 S HA 0.028 4.498 4.470 0.000 0.000 0.286 479 S C 0.527 175.072 174.600 -0.092 0.000 1.299 479 S CA -0.087 58.050 58.200 -0.104 0.000 1.067 479 S CB -0.149 63.023 63.200 -0.046 0.000 0.864 479 S HN 0.374 nan 8.310 nan 0.000 0.494 480 L N 5.608 126.764 121.223 -0.112 0.000 3.048 480 L HA 0.453 4.793 4.340 0.000 0.000 0.234 480 L C -0.283 176.552 176.870 -0.058 0.000 1.318 480 L CA -0.004 54.784 54.840 -0.086 0.000 1.109 480 L CB -0.344 41.635 42.059 -0.132 0.000 1.480 480 L HN 0.600 nan 8.230 nan 0.000 0.495 481 L N 0.772 121.989 121.223 -0.010 0.000 2.482 481 L HA 0.140 4.481 4.340 0.000 0.000 0.273 481 L C 0.403 177.289 176.870 0.027 0.000 1.228 481 L CA 0.495 55.350 54.840 0.024 0.000 0.827 481 L CB 0.614 42.715 42.059 0.069 0.000 1.099 481 L HN 0.448 nan 8.230 nan 0.000 0.494 482 E N 2.043 122.261 120.200 0.031 0.000 2.248 482 E HA 0.461 4.811 4.350 0.000 0.000 0.267 482 E C -1.678 174.943 176.600 0.036 0.000 0.877 482 E CA -0.651 55.706 56.400 -0.072 0.000 0.759 482 E CB 1.458 31.110 29.700 -0.080 0.000 1.182 482 E HN 0.353 nan 8.360 nan 0.000 0.418 483 F N 0.630 120.489 119.950 -0.151 0.000 2.664 483 F HA 0.592 5.119 4.527 0.000 0.000 0.317 483 F C -1.127 174.521 175.800 -0.252 0.000 1.108 483 F CA -1.179 56.721 58.000 -0.167 0.000 0.957 483 F CB 1.229 40.140 39.000 -0.149 0.000 1.365 483 F HN 0.103 nan 8.300 nan 0.000 0.475 484 K N 1.916 122.285 120.400 -0.050 0.000 2.478 484 K HA 0.335 4.655 4.320 0.000 0.000 0.236 484 K C -2.341 174.120 176.600 -0.231 0.000 1.021 484 K CA -1.401 54.757 56.287 -0.214 0.000 1.010 484 K CB 1.377 33.812 32.500 -0.109 0.000 1.331 484 K HN 0.454 nan 8.250 nan 0.000 0.470 485 P HA 0.178 nan 4.420 nan 0.000 0.268 485 P C -0.789 176.205 177.300 -0.510 0.000 1.329 485 P CA -0.111 62.686 63.100 -0.505 0.000 0.899 485 P CB 0.240 31.602 31.700 -0.562 0.000 1.378 486 F N -0.529 119.373 119.950 -0.078 0.000 2.520 486 F HA 0.528 5.055 4.527 0.000 0.000 0.322 486 F C 0.722 176.491 175.800 -0.051 0.000 1.103 486 F CA -1.275 56.676 58.000 -0.082 0.000 0.926 486 F CB 1.662 40.577 39.000 -0.141 0.000 1.154 486 F HN -0.382 nan 8.300 nan 0.000 0.453 487 S N 2.282 118.074 115.700 0.152 0.000 2.300 487 S HA 0.204 4.674 4.470 0.000 0.000 0.172 487 S C -0.196 174.442 174.600 0.063 0.000 1.484 487 S CA -0.572 57.676 58.200 0.080 0.000 1.265 487 S CB -0.321 62.910 63.200 0.052 0.000 1.313 487 S HN 0.718 nan 8.310 nan 0.000 0.387 488 N N 0.305 119.038 118.700 0.056 0.000 2.423 488 N HA 0.213 4.953 4.740 0.000 0.000 0.262 488 N C 0.488 175.997 175.510 -0.001 0.000 1.467 488 N CA 0.226 53.291 53.050 0.024 0.000 0.847 488 N CB -0.130 38.370 38.487 0.022 0.000 1.394 488 N HN 0.488 nan 8.380 nan 0.000 0.495 489 G N 1.770 110.571 108.800 0.001 0.000 2.569 489 G HA2 -0.258 3.702 3.960 0.000 0.000 0.259 489 G HA3 -0.258 3.702 3.960 0.000 0.000 0.259 489 G C -2.779 172.096 174.900 -0.042 0.000 1.263 489 G CA -0.307 44.784 45.100 -0.016 0.000 0.928 489 G HN 0.405 nan 8.290 nan 0.000 0.572 490 P HA 0.585 nan 4.420 nan 0.000 0.272 490 P C -0.053 177.184 177.300 -0.106 0.000 1.230 490 P CA -0.256 62.801 63.100 -0.072 0.000 0.788 490 P CB 0.531 32.199 31.700 -0.053 0.000 0.949 491 L N 0.945 122.088 121.223 -0.132 0.000 2.341 491 L HA 0.335 4.675 4.340 0.000 0.000 0.267 491 L C 1.288 178.139 176.870 -0.032 0.000 1.009 491 L CA -0.965 53.796 54.840 -0.131 0.000 0.819 491 L CB 2.085 43.971 42.059 -0.288 0.000 1.323 491 L HN 0.080 nan 8.230 nan 0.000 0.425 492 V N 0.536 120.476 119.914 0.043 0.000 2.535 492 V HA 0.271 4.391 4.120 0.000 0.000 0.246 492 V C 0.899 177.122 176.094 0.215 0.000 1.045 492 V CA 1.545 63.907 62.300 0.103 0.000 1.058 492 V CB 0.292 32.159 31.823 0.074 0.000 0.689 492 V HN 1.006 nan 8.190 nan 0.000 0.461 493 G N -2.089 106.909 108.800 0.330 0.000 2.351 493 G HA2 0.500 4.460 3.960 0.000 0.000 0.279 493 G HA3 0.500 4.460 3.960 0.000 0.000 0.279 493 G C -0.589 174.389 174.900 0.130 0.000 1.297 493 G CA 0.066 45.369 45.100 0.339 0.000 0.886 493 G HN 0.790 nan 8.290 nan 0.000 0.493 494 G N -1.657 106.958 108.800 -0.308 0.000 2.600 494 G HA2 0.952 4.912 3.960 0.000 0.000 0.293 494 G HA3 0.952 4.912 3.960 0.000 0.000 0.293 494 G C -1.309 173.149 174.900 -0.737 0.000 1.408 494 G CA 0.258 44.667 45.100 -1.152 0.000 0.782 494 G HN 1.861 nan 8.290 nan 0.000 0.482 495 F N -1.835 117.633 119.950 -0.804 0.000 2.662 495 F HA 0.769 5.296 4.527 0.000 0.000 0.312 495 F C -0.982 174.551 175.800 -0.445 0.000 1.113 495 F CA -1.556 56.151 58.000 -0.488 0.000 0.951 495 F CB 1.674 40.433 39.000 -0.403 0.000 1.344 495 F HN 0.375 nan 8.300 nan 0.000 0.462 496 V N 2.547 122.333 119.914 -0.213 0.000 2.333 496 V HA 0.151 4.271 4.120 0.000 0.000 0.274 496 V C -0.800 175.229 176.094 -0.110 0.000 1.028 496 V CA -0.613 61.448 62.300 -0.398 0.000 0.851 496 V CB 0.683 32.157 31.823 -0.583 0.000 1.000 496 V HN 0.768 nan 8.190 nan 0.000 0.456 497 Y N 6.542 126.765 120.300 -0.128 0.000 2.537 497 Y HA 0.231 4.781 4.550 0.000 0.000 0.339 497 Y C 1.139 176.889 175.900 -0.250 0.000 1.066 497 Y CA 0.283 58.356 58.100 -0.045 0.000 1.357 497 Y CB 0.185 38.657 38.460 0.020 0.000 1.175 497 Y HN 0.491 nan 8.280 nan 0.000 0.525 498 R N 4.575 124.612 120.500 -0.772 0.000 2.616 498 R HA 0.208 4.548 4.340 0.000 0.000 0.427 498 R C 0.533 176.512 176.300 -0.535 0.000 1.030 498 R CA 0.217 55.902 56.100 -0.692 0.000 1.133 498 R CB 0.606 30.656 30.300 -0.418 0.000 1.444 498 R HN 0.903 nan 8.270 nan 0.000 0.578 499 G N -0.472 107.620 108.800 -1.180 0.000 2.570 499 G HA2 0.010 3.970 3.960 0.000 0.000 0.276 499 G HA3 0.010 3.970 3.960 0.000 0.000 0.276 499 G C 0.728 175.541 174.900 -0.146 0.000 1.346 499 G CA -0.130 44.592 45.100 -0.630 0.000 1.034 499 G HN 0.288 nan 8.290 nan 0.000 0.512 500 c N -2.379 116.241 118.600 0.034 0.000 2.628 500 c HA 0.210 4.780 4.570 0.000 0.000 0.393 500 c C 2.382 176.553 174.090 0.135 0.000 1.328 500 c CA 0.652 57.022 56.329 0.069 0.000 2.079 500 c CB -0.691 41.827 42.510 0.013 0.000 2.663 500 c HN 0.758 nan 8.230 nan 0.000 0.557 501 Q N 1.113 121.019 119.800 0.177 0.000 2.030 501 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 501 Q C 1.060 177.160 176.000 0.166 0.000 0.986 501 Q CA 1.649 57.535 55.803 0.139 0.000 0.843 501 Q CB -0.448 28.357 28.738 0.111 0.000 0.904 501 Q HN 0.593 nan 8.270 nan 0.000 0.420 502 S N 0.250 116.125 115.700 0.291 0.000 2.452 502 S HA 0.103 4.573 4.470 0.000 0.000 0.284 502 S C 0.516 175.305 174.600 0.314 0.000 1.171 502 S CA -0.291 58.047 58.200 0.231 0.000 1.064 502 S CB 0.990 64.245 63.200 0.093 0.000 0.967 502 S HN 0.245 nan 8.310 nan 0.000 0.484 503 E N 3.451 123.760 120.200 0.182 0.000 2.076 503 E HA -0.098 4.252 4.350 0.000 0.000 0.190 503 E C 2.083 178.808 176.600 0.208 0.000 0.979 503 E CA 0.730 57.223 56.400 0.155 0.000 0.807 503 E CB 0.115 29.854 29.700 0.064 0.000 0.761 503 E HN 0.796 nan 8.360 nan 0.000 0.454 504 R N 0.448 121.057 120.500 0.182 0.000 2.119 504 R HA 0.031 4.371 4.340 0.000 0.000 0.222 504 R C 2.178 178.617 176.300 0.231 0.000 1.088 504 R CA 0.656 56.865 56.100 0.183 0.000 0.984 504 R CB -0.354 30.028 30.300 0.136 0.000 0.884 504 R HN 0.115 nan 8.270 nan 0.000 0.447 505 L N 0.636 122.007 121.223 0.247 0.000 2.478 505 L HA 0.089 4.429 4.340 0.000 0.000 0.223 505 L C 0.208 177.272 176.870 0.323 0.000 1.140 505 L CA 0.011 54.918 54.840 0.111 0.000 0.842 505 L CB -0.070 41.775 42.059 -0.356 0.000 0.953 505 L HN 0.193 nan 8.230 nan 0.000 0.452 506 Y N 0.319 120.827 120.300 0.345 0.000 2.620 506 Y HA 0.220 4.770 4.550 0.000 0.000 0.330 506 Y C 1.318 177.320 175.900 0.169 0.000 1.186 506 Y CA 1.055 59.348 58.100 0.322 0.000 1.467 506 Y CB 0.539 39.112 38.460 0.188 0.000 1.262 506 Y HN 0.278 nan 8.280 nan 0.000 0.550 507 G N 2.933 111.488 108.800 -0.410 0.000 2.179 507 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 507 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 507 G C 0.023 174.869 174.900 -0.089 0.000 0.977 507 G CA 0.242 45.176 45.100 -0.277 0.000 0.641 507 G HN 0.728 nan 8.290 nan 0.000 0.533 508 S N 0.124 115.818 115.700 -0.011 0.000 2.554 508 S HA 0.624 5.094 4.470 0.000 0.000 0.278 508 S C -0.330 174.239 174.600 -0.052 0.000 1.242 508 S CA -0.490 57.750 58.200 0.067 0.000 1.051 508 S CB 0.864 64.108 63.200 0.073 0.000 0.986 508 S HN 0.278 nan 8.310 nan 0.000 0.502 509 Y N 1.422 121.718 120.300 -0.006 0.000 2.393 509 Y HA 0.336 4.886 4.550 0.000 0.000 0.338 509 Y C 0.244 175.977 175.900 -0.277 0.000 1.029 509 Y CA -0.545 57.471 58.100 -0.139 0.000 1.239 509 Y CB 0.225 38.772 38.460 0.144 0.000 1.170 509 Y HN 0.261 nan 8.280 nan 0.000 0.515 510 V N 5.419 124.916 119.914 -0.694 0.000 2.435 510 V HA 0.416 4.536 4.120 0.000 0.000 0.290 510 V C -0.528 175.021 176.094 -0.908 0.000 1.030 510 V CA -1.073 60.798 62.300 -0.714 0.000 0.881 510 V CB 0.995 32.200 31.823 -1.030 0.000 0.983 510 V HN 0.464 nan 8.190 nan 0.000 0.445 511 F N 1.765 121.587 119.950 -0.214 0.000 2.532 511 F HA 0.842 5.369 4.527 0.000 0.000 0.321 511 F C 0.655 176.411 175.800 -0.073 0.000 1.089 511 F CA -0.407 57.480 58.000 -0.188 0.000 0.926 511 F CB 2.479 41.345 39.000 -0.224 0.000 1.168 511 F HN 0.626 nan 8.300 nan 0.000 0.459 512 G N 1.018 109.873 108.800 0.092 0.000 2.612 512 G HA2 0.542 4.502 3.960 0.000 0.000 0.298 512 G HA3 0.542 4.502 3.960 0.000 0.000 0.298 512 G C -1.950 172.891 174.900 -0.098 0.000 1.336 512 G CA -0.741 44.213 45.100 -0.242 0.000 0.953 512 G HN 0.535 nan 8.290 nan 0.000 0.482 513 D N -0.590 119.692 120.400 -0.197 0.000 2.440 513 D HA 0.222 4.862 4.640 0.000 0.000 0.258 513 D C 1.340 177.609 176.300 -0.051 0.000 1.092 513 D CA -1.029 52.914 54.000 -0.095 0.000 1.016 513 D CB 1.360 42.106 40.800 -0.089 0.000 1.141 513 D HN 0.338 nan 8.370 nan 0.000 0.552 514 R N -0.398 120.093 120.500 -0.014 0.000 2.153 514 R HA -0.214 4.126 4.340 0.000 0.000 0.252 514 R C 1.198 177.581 176.300 0.137 0.000 1.158 514 R CA 1.469 57.591 56.100 0.035 0.000 0.975 514 R CB -0.187 30.100 30.300 -0.021 0.000 0.871 514 R HN 0.563 nan 8.270 nan 0.000 0.450 515 N N -1.013 117.742 118.700 0.093 0.000 2.280 515 N HA -0.020 4.720 4.740 0.000 0.000 0.192 515 N C -0.072 175.470 175.510 0.055 0.000 1.109 515 N CA 0.817 53.923 53.050 0.093 0.000 0.855 515 N CB 0.810 39.332 38.487 0.059 0.000 0.974 515 N HN 0.401 nan 8.380 nan 0.000 0.482 516 G N 1.584 110.419 108.800 0.059 0.000 2.255 516 G HA2 -0.178 3.782 3.960 0.000 0.000 0.239 516 G HA3 -0.178 3.782 3.960 0.000 0.000 0.239 516 G C -0.877 174.005 174.900 -0.029 0.000 1.083 516 G CA -0.537 44.616 45.100 0.088 0.000 0.826 516 G HN 0.321 nan 8.290 nan 0.000 0.493 517 N N 0.320 118.919 118.700 -0.169 0.000 2.485 517 N HA 0.508 5.248 4.740 0.000 0.000 0.243 517 N C -0.336 175.097 175.510 -0.128 0.000 0.987 517 N CA -0.080 52.943 53.050 -0.045 0.000 0.940 517 N CB 0.712 39.194 38.487 -0.008 0.000 1.122 517 N HN 0.176 nan 8.380 nan 0.000 0.509 518 F N 1.472 121.493 119.950 0.118 0.000 2.379 518 F HA 0.455 4.982 4.527 0.000 0.000 0.332 518 F C 0.771 176.620 175.800 0.080 0.000 1.096 518 F CA -0.536 57.520 58.000 0.093 0.000 1.105 518 F CB 1.030 40.069 39.000 0.066 0.000 1.189 518 F HN 0.075 nan 8.300 nan 0.000 0.515 519 L N 1.075 122.461 121.223 0.272 0.000 2.323 519 L HA 0.655 4.995 4.340 0.000 0.000 0.265 519 L C -0.546 176.452 176.870 0.214 0.000 1.012 519 L CA -0.715 54.262 54.840 0.228 0.000 0.820 519 L CB 2.413 44.616 42.059 0.240 0.000 1.334 519 L HN 0.446 nan 8.230 nan 0.000 0.427 520 T N 2.722 117.398 114.554 0.203 0.000 2.847 520 T HA 0.463 4.813 4.350 0.000 0.000 0.291 520 T C -0.865 173.992 174.700 0.261 0.000 0.998 520 T CA -0.400 61.812 62.100 0.187 0.000 0.967 520 T CB 1.038 69.978 68.868 0.120 0.000 0.954 520 T HN 0.087 nan 8.240 nan 0.000 0.441 521 L N 4.038 125.478 121.223 0.362 0.000 2.264 521 L HA 0.484 4.824 4.340 0.000 0.000 0.289 521 L C 0.265 177.404 176.870 0.449 0.000 1.044 521 L CA 0.090 55.184 54.840 0.424 0.000 0.807 521 L CB 1.059 43.379 42.059 0.434 0.000 1.192 521 L HN 0.718 nan 8.230 nan 0.000 0.425 522 Q N 3.249 123.231 119.800 0.304 0.000 2.891 522 Q HA 0.206 4.546 4.340 0.000 0.000 0.242 522 Q C -0.497 175.478 176.000 -0.041 0.000 0.959 522 Q CA -0.321 55.590 55.803 0.180 0.000 0.707 522 Q CB 1.963 30.780 28.738 0.132 0.000 1.283 522 Q HN 0.506 nan 8.270 nan 0.000 0.480 523 Q N 1.403 120.988 119.800 -0.359 0.000 2.320 523 Q HA -0.035 4.305 4.340 0.000 0.000 0.311 523 Q C -0.214 175.524 176.000 -0.437 0.000 1.083 523 Q CA 0.335 55.620 55.803 -0.864 0.000 1.001 523 Q CB 0.573 28.332 28.738 -1.630 0.000 1.074 523 Q HN 0.453 nan 8.270 nan 0.000 0.379 524 S N 5.770 121.258 115.700 -0.353 0.000 3.074 524 S HA -0.033 4.437 4.470 0.000 0.000 0.359 524 S C -1.532 172.967 174.600 -0.168 0.000 1.207 524 S CA -0.840 57.240 58.200 -0.199 0.000 1.061 524 S CB 0.487 63.583 63.200 -0.173 0.000 0.769 524 S HN 0.571 nan 8.310 nan 0.000 0.512 525 P HA -0.059 nan 4.420 nan 0.000 0.236 525 P C 1.015 178.277 177.300 -0.063 0.000 1.172 525 P CA 0.741 63.800 63.100 -0.069 0.000 0.759 525 P CB -0.211 31.470 31.700 -0.032 0.000 0.843 526 V N -2.670 117.200 119.914 -0.074 0.000 3.050 526 V HA 0.087 4.207 4.120 0.000 0.000 0.223 526 V C 2.333 178.382 176.094 -0.075 0.000 1.162 526 V CA 1.387 63.650 62.300 -0.061 0.000 1.247 526 V CB -1.614 30.181 31.823 -0.046 0.000 1.125 526 V HN 0.094 nan 8.190 nan 0.000 0.508 527 T N -3.076 111.425 114.554 -0.089 0.000 3.107 527 T HA 0.157 4.507 4.350 0.000 0.000 0.249 527 T C 0.473 175.094 174.700 -0.131 0.000 1.096 527 T CA -0.013 62.031 62.100 -0.092 0.000 1.012 527 T CB -0.384 68.437 68.868 -0.079 0.000 0.977 527 T HN 0.438 nan 8.240 nan 0.000 0.527 528 K N 1.261 121.553 120.400 -0.179 0.000 5.910 528 K HA -0.149 4.171 4.320 0.000 0.000 0.496 528 K C -0.634 175.761 176.600 -0.343 0.000 1.222 528 K CA 0.602 56.724 56.287 -0.275 0.000 1.422 528 K CB -1.761 30.607 32.500 -0.219 0.000 1.780 528 K HN 0.849 nan 8.250 nan 0.000 0.384 529 Q N 1.030 120.573 119.800 -0.430 0.000 2.352 529 Q HA 0.382 4.722 4.340 0.000 0.000 0.270 529 Q C -1.248 174.496 176.000 -0.426 0.000 1.006 529 Q CA -0.781 54.790 55.803 -0.387 0.000 0.880 529 Q CB 1.200 29.822 28.738 -0.193 0.000 1.392 529 Q HN 0.326 nan 8.270 nan 0.000 0.401 530 W N 2.956 124.112 121.300 -0.240 0.000 2.311 530 W HA 0.379 5.039 4.660 0.000 0.000 0.310 530 W C -0.031 176.423 176.519 -0.108 0.000 1.274 530 W CA -0.151 57.081 57.345 -0.188 0.000 1.215 530 W CB 0.907 30.208 29.460 -0.265 0.000 1.227 530 W HN 0.384 nan 8.180 nan 0.000 0.523 531 Q N 2.012 121.903 119.800 0.151 0.000 2.356 531 Q HA 0.172 4.512 4.340 0.000 0.000 0.270 531 Q C -0.371 175.714 176.000 0.142 0.000 1.058 531 Q CA -0.962 54.903 55.803 0.103 0.000 0.802 531 Q CB 2.167 30.936 28.738 0.051 0.000 1.303 531 Q HN 0.555 nan 8.270 nan 0.000 0.444 532 E N 2.026 122.301 120.200 0.125 0.000 2.201 532 E HA 0.200 4.550 4.350 0.000 0.000 0.272 532 E C -0.824 175.858 176.600 0.136 0.000 1.228 532 E CA -0.412 56.081 56.400 0.156 0.000 1.305 532 E CB 0.227 30.028 29.700 0.168 0.000 1.381 532 E HN 0.168 nan 8.360 nan 0.000 0.475 533 K N 3.502 123.980 120.400 0.131 0.000 2.412 533 K HA 0.104 4.424 4.320 0.000 0.000 0.284 533 K C -1.911 174.769 176.600 0.133 0.000 1.046 533 K CA -1.475 54.882 56.287 0.116 0.000 0.999 533 K CB 0.339 32.902 32.500 0.106 0.000 0.941 533 K HN 0.396 nan 8.250 nan 0.000 0.474 534 P HA -0.020 nan 4.420 nan 0.000 0.271 534 P C -0.700 176.693 177.300 0.155 0.000 1.244 534 P CA -0.137 63.049 63.100 0.144 0.000 0.793 534 P CB 0.679 32.455 31.700 0.127 0.000 0.984 535 L N 1.676 123.009 121.223 0.184 0.000 2.492 535 L HA 0.278 4.618 4.340 0.000 0.000 0.258 535 L C 0.067 177.070 176.870 0.222 0.000 1.028 535 L CA -0.704 54.244 54.840 0.180 0.000 0.900 535 L CB 0.164 42.274 42.059 0.086 0.000 1.191 535 L HN 0.534 nan 8.230 nan 0.000 0.459 536 c N 2.287 121.015 118.600 0.212 0.000 2.656 536 c HA 0.581 5.151 4.570 0.000 0.000 0.391 536 c C 0.269 174.483 174.090 0.206 0.000 1.300 536 c CA -1.001 55.446 56.329 0.197 0.000 2.302 536 c CB -0.090 42.513 42.510 0.154 0.000 2.655 536 c HN 0.696 nan 8.230 nan 0.000 0.656 537 L N 2.483 123.817 121.223 0.186 0.000 2.329 537 L HA 0.777 5.117 4.340 0.000 0.000 0.279 537 L C 0.645 177.581 176.870 0.110 0.000 1.014 537 L CA -0.057 54.876 54.840 0.154 0.000 0.814 537 L CB 1.465 43.630 42.059 0.176 0.000 1.257 537 L HN 1.064 nan 8.230 nan 0.000 0.424 538 G N -0.157 108.682 108.800 0.066 0.000 2.642 538 G HA2 0.534 4.494 3.960 0.000 0.000 0.293 538 G HA3 0.534 4.494 3.960 0.000 0.000 0.293 538 G C -1.374 173.525 174.900 -0.002 0.000 1.341 538 G CA -0.386 44.735 45.100 0.036 0.000 0.916 538 G HN 0.387 nan 8.290 nan 0.000 0.474 539 T N -0.920 113.627 114.554 -0.011 0.000 2.867 539 T HA 0.619 4.969 4.350 0.000 0.000 0.282 539 T C -0.298 174.376 174.700 -0.043 0.000 1.000 539 T CA -0.391 61.685 62.100 -0.040 0.000 1.042 539 T CB 0.932 69.784 68.868 -0.026 0.000 0.973 539 T HN 0.507 nan 8.240 nan 0.000 0.465 540 S N 3.454 119.124 115.700 -0.050 0.000 2.383 540 S HA 0.616 5.086 4.470 0.000 0.000 0.196 540 S C 0.594 175.171 174.600 -0.039 0.000 1.364 540 S CA -0.379 57.792 58.200 -0.048 0.000 1.212 540 S CB 0.522 63.688 63.200 -0.057 0.000 1.171 540 S HN 1.463 nan 8.310 nan 0.000 0.456 541 G N 3.149 111.931 108.800 -0.028 0.000 2.598 541 G HA2 -0.353 3.607 3.960 0.000 0.000 0.269 541 G HA3 -0.353 3.607 3.960 0.000 0.000 0.269 541 G C 1.131 176.018 174.900 -0.022 0.000 1.289 541 G CA 0.345 45.434 45.100 -0.019 0.000 0.926 541 G HN 1.451 nan 8.290 nan 0.000 0.567 542 S N -1.757 113.935 115.700 -0.013 0.000 2.434 542 S HA -0.223 4.247 4.470 0.000 0.000 0.243 542 S C 1.659 176.244 174.600 -0.024 0.000 1.045 542 S CA 1.899 60.093 58.200 -0.010 0.000 1.019 542 S CB -0.857 62.342 63.200 -0.002 0.000 0.811 542 S HN 1.935 nan 8.310 nan 0.000 0.485 543 c N 3.573 122.153 118.600 -0.034 0.000 2.322 543 c HA 0.630 5.200 4.570 0.000 0.000 0.343 543 c C 0.606 174.646 174.090 -0.084 0.000 1.190 543 c CA -1.043 55.260 56.329 -0.044 0.000 1.704 543 c CB -1.192 41.297 42.510 -0.034 0.000 2.293 543 c HN 0.529 nan 8.230 nan 0.000 0.523 544 R N 2.909 123.321 120.500 -0.147 0.000 2.782 544 R HA 0.547 4.887 4.340 0.000 0.000 0.258 544 R C 1.036 177.179 176.300 -0.262 0.000 1.055 544 R CA -0.145 55.776 56.100 -0.298 0.000 1.065 544 R CB 0.978 30.896 30.300 -0.636 0.000 1.172 544 R HN 0.794 nan 8.270 nan 0.000 0.510 545 G N 0.594 109.240 108.800 -0.256 0.000 3.609 545 G HA2 0.206 4.167 3.960 0.000 0.000 0.280 545 G HA3 0.206 4.167 3.960 0.000 0.000 0.280 545 G C -0.823 174.121 174.900 0.073 0.000 1.155 545 G CA 0.180 45.258 45.100 -0.036 0.000 0.876 545 G HN 0.552 nan 8.290 nan 0.000 0.535 546 Y N -1.955 118.389 120.300 0.073 0.000 2.725 546 Y HA 0.786 5.336 4.550 0.000 0.000 0.333 546 Y C -1.177 174.744 175.900 0.036 0.000 1.242 546 Y CA -2.770 55.333 58.100 0.005 0.000 1.059 546 Y CB 1.123 39.538 38.460 -0.076 0.000 1.306 546 Y HN 0.104 nan 8.280 nan 0.000 0.454 547 F N -1.878 118.115 119.950 0.071 0.000 2.713 547 F HA 0.770 5.297 4.527 0.000 0.000 0.311 547 F C -1.019 174.761 175.800 -0.034 0.000 1.141 547 F CA -1.476 56.388 58.000 -0.226 0.000 0.939 547 F CB 1.301 39.750 39.000 -0.918 0.000 1.325 547 F HN 0.503 nan 8.300 nan 0.000 0.453 548 S N 1.330 117.164 115.700 0.224 0.000 2.564 548 S HA 0.537 5.007 4.470 0.000 0.000 0.278 548 S C 0.499 175.168 174.600 0.115 0.000 1.333 548 S CA 0.702 58.994 58.200 0.154 0.000 1.048 548 S CB 0.492 63.846 63.200 0.257 0.000 0.900 548 S HN 1.707 nan 8.310 nan 0.000 0.505 549 G N 3.206 111.953 108.800 -0.089 0.000 2.692 549 G HA2 -0.188 3.773 3.960 0.000 0.000 0.248 549 G HA3 -0.188 3.773 3.960 0.000 0.000 0.248 549 G C -0.780 174.002 174.900 -0.197 0.000 1.340 549 G CA -0.466 44.529 45.100 -0.176 0.000 0.896 549 G HN 0.810 nan 8.290 nan 0.000 0.570 550 H N -0.607 118.526 119.070 0.105 0.000 2.467 550 H HA 0.448 5.004 4.556 0.000 0.000 0.331 550 H C 0.953 176.380 175.328 0.164 0.000 1.120 550 H CA -0.422 55.693 56.048 0.111 0.000 1.270 550 H CB 0.917 30.708 29.762 0.047 0.000 1.466 550 H HN 0.484 nan 8.280 nan 0.000 0.504 551 I N 3.282 124.028 120.570 0.294 0.000 2.668 551 I HA -0.172 3.998 4.170 0.000 0.000 0.285 551 I C 1.386 177.506 176.117 0.005 0.000 1.168 551 I CA 0.390 61.743 61.300 0.089 0.000 1.424 551 I CB 0.655 38.626 38.000 -0.047 0.000 1.377 551 I HN 0.439 nan 8.210 nan 0.000 0.560 552 L N 5.633 126.831 121.223 -0.042 0.000 2.425 552 L HA 0.372 4.712 4.340 0.000 0.000 0.215 552 L C 1.013 177.815 176.870 -0.114 0.000 1.065 552 L CA 0.230 55.044 54.840 -0.044 0.000 0.842 552 L CB 0.096 42.156 42.059 0.002 0.000 1.033 552 L HN 0.830 nan 8.230 nan 0.000 0.474 553 G N -1.368 107.286 108.800 -0.243 0.000 2.489 553 G HA2 0.412 4.372 3.960 0.000 0.000 0.305 553 G HA3 0.412 4.372 3.960 0.000 0.000 0.305 553 G C -1.892 172.711 174.900 -0.496 0.000 1.311 553 G CA -0.573 44.355 45.100 -0.288 0.000 0.813 553 G HN -0.188 nan 8.290 nan 0.000 0.480 554 F N -0.531 119.467 119.950 0.081 0.000 2.598 554 F HA 0.798 5.325 4.527 0.000 0.000 0.327 554 F C 0.814 176.632 175.800 0.030 0.000 1.057 554 F CA -0.192 57.843 58.000 0.059 0.000 0.957 554 F CB 2.707 41.757 39.000 0.083 0.000 1.278 554 F HN 0.742 nan 8.300 nan 0.000 0.484 555 G N 0.230 109.172 108.800 0.237 0.000 2.574 555 G HA2 0.599 4.559 3.960 0.000 0.000 0.299 555 G HA3 0.599 4.559 3.960 0.000 0.000 0.299 555 G C -2.195 172.821 174.900 0.193 0.000 1.298 555 G CA -0.562 44.637 45.100 0.165 0.000 0.952 555 G HN 0.605 nan 8.290 nan 0.000 0.477 556 E N 0.549 120.855 120.200 0.177 0.000 2.290 556 E HA 0.290 4.640 4.350 0.000 0.000 0.274 556 E C -1.254 175.470 176.600 0.207 0.000 0.889 556 E CA -0.680 55.825 56.400 0.175 0.000 0.760 556 E CB 2.122 31.882 29.700 0.100 0.000 1.206 556 E HN 0.329 nan 8.360 nan 0.000 0.419 557 D N 2.127 122.641 120.400 0.191 0.000 2.371 557 D HA -0.017 4.623 4.640 0.000 0.000 0.242 557 D C 0.871 176.987 176.300 -0.307 0.000 1.218 557 D CA 0.155 54.187 54.000 0.053 0.000 0.945 557 D CB 1.044 41.889 40.800 0.073 0.000 1.137 557 D HN 0.630 nan 8.370 nan 0.000 0.464 558 E N -0.111 119.786 120.200 -0.506 0.000 2.153 558 E HA -0.112 4.238 4.350 0.000 0.000 0.194 558 E C 1.555 177.883 176.600 -0.453 0.000 0.988 558 E CA 0.862 56.716 56.400 -0.910 0.000 0.811 558 E CB 0.011 29.468 29.700 -0.405 0.000 0.746 558 E HN 0.378 nan 8.360 nan 0.000 0.466 559 L N -1.101 119.983 121.223 -0.232 0.000 2.599 559 L HA 0.236 4.576 4.340 0.000 0.000 0.230 559 L C 1.540 178.333 176.870 -0.129 0.000 1.141 559 L CA 0.385 55.145 54.840 -0.133 0.000 0.877 559 L CB 0.022 42.039 42.059 -0.071 0.000 1.009 559 L HN 0.378 nan 8.230 nan 0.000 0.447 560 G N -0.115 108.594 108.800 -0.153 0.000 2.179 560 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 560 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 560 G C 0.130 174.928 174.900 -0.169 0.000 0.977 560 G CA -0.086 44.916 45.100 -0.163 0.000 0.641 560 G HN 0.340 nan 8.290 nan 0.000 0.533 561 E N -0.236 119.922 120.200 -0.071 0.000 2.390 561 E HA 0.539 4.889 4.350 0.000 0.000 0.261 561 E C 0.576 177.111 176.600 -0.109 0.000 1.076 561 E CA -0.089 56.290 56.400 -0.035 0.000 0.905 561 E CB 1.245 30.906 29.700 -0.064 0.000 0.984 561 E HN 0.374 nan 8.360 nan 0.000 0.427 562 V N 3.343 123.119 119.914 -0.230 0.000 2.667 562 V HA 0.466 4.586 4.120 0.000 0.000 0.308 562 V C -0.805 174.982 176.094 -0.511 0.000 1.048 562 V CA -0.728 61.357 62.300 -0.358 0.000 0.928 562 V CB 0.942 32.379 31.823 -0.645 0.000 1.004 562 V HN 0.567 nan 8.190 nan 0.000 0.444 563 Y N 2.990 123.193 120.300 -0.162 0.000 2.570 563 Y HA 0.760 5.310 4.550 0.000 0.000 0.345 563 Y C 0.062 175.977 175.900 0.026 0.000 1.014 563 Y CA -1.035 57.034 58.100 -0.052 0.000 1.063 563 Y CB 2.135 40.577 38.460 -0.030 0.000 1.272 563 Y HN 0.664 nan 8.280 nan 0.000 0.477 564 I N 0.432 121.108 120.570 0.176 0.000 2.569 564 I HA 0.746 4.916 4.170 0.000 0.000 0.296 564 I C -1.890 174.248 176.117 0.034 0.000 1.028 564 I CA -1.045 60.274 61.300 0.031 0.000 1.082 564 I CB 1.871 39.814 38.000 -0.095 0.000 1.264 564 I HN 0.390 nan 8.210 nan 0.000 0.429 565 L N 5.542 126.730 121.223 -0.058 0.000 2.322 565 L HA 0.687 5.027 4.340 0.000 0.000 0.281 565 L C 0.069 176.952 176.870 0.022 0.000 1.014 565 L CA -0.113 54.731 54.840 0.007 0.000 0.815 565 L CB 1.903 43.955 42.059 -0.013 0.000 1.247 565 L HN 0.862 nan 8.230 nan 0.000 0.421 566 S N 0.942 116.713 115.700 0.118 0.000 2.595 566 S HA 0.927 5.398 4.470 0.000 0.000 0.281 566 S C -0.715 173.977 174.600 0.153 0.000 1.117 566 S CA -0.656 57.651 58.200 0.179 0.000 0.873 566 S CB 2.177 65.587 63.200 0.349 0.000 1.108 566 S HN 0.514 nan 8.310 nan 0.000 0.477 567 S N -0.064 115.725 115.700 0.148 0.000 2.643 567 S HA 0.914 5.384 4.470 0.000 0.000 0.270 567 S C -1.318 173.357 174.600 0.125 0.000 1.166 567 S CA -0.126 58.141 58.200 0.113 0.000 0.815 567 S CB 1.391 64.637 63.200 0.076 0.000 1.139 567 S HN 1.699 nan 8.310 nan 0.000 0.472 568 S N 0.462 116.222 115.700 0.101 0.000 2.705 568 S HA 0.536 5.006 4.470 0.000 0.000 0.280 568 S C 0.055 174.712 174.600 0.096 0.000 1.174 568 S CA -0.890 57.386 58.200 0.128 0.000 0.823 568 S CB 1.145 64.367 63.200 0.037 0.000 1.162 568 S HN 0.639 nan 8.310 nan 0.000 0.487 569 K N 0.786 121.245 120.400 0.098 0.000 2.209 569 K HA -0.000 4.320 4.320 0.000 0.000 0.204 569 K C 1.309 177.939 176.600 0.050 0.000 1.048 569 K CA 1.395 57.721 56.287 0.066 0.000 0.940 569 K CB -0.263 32.273 32.500 0.061 0.000 0.729 569 K HN 0.680 nan 8.250 nan 0.000 0.451 573 Q N 3.212 123.041 119.800 0.047 0.000 2.096 573 Q HA -0.097 4.243 4.340 0.000 0.000 0.208 573 Q C 1.637 177.709 176.000 0.120 0.000 0.993 573 Q CA 3.057 58.903 55.803 0.072 0.000 0.862 573 Q CB -0.976 27.794 28.738 0.054 0.000 0.915 573 Q HN 0.809 nan 8.270 nan 0.000 0.416 574 T N -3.325 111.294 114.554 0.108 0.000 3.258 574 T HA 0.252 4.602 4.350 0.000 0.000 0.263 574 T C -0.865 173.943 174.700 0.180 0.000 0.983 574 T CA -0.105 62.066 62.100 0.119 0.000 0.907 574 T CB -0.389 68.516 68.868 0.061 0.000 1.096 574 T HN 0.431 nan 8.240 nan 0.000 0.556 575 H N 1.540 120.606 119.070 -0.007 0.000 2.514 575 H HA -0.158 4.398 4.556 0.000 0.000 0.318 575 H C 0.348 175.666 175.328 -0.017 0.000 0.994 575 H CA 0.729 56.765 56.048 -0.019 0.000 1.056 575 H CB -1.694 28.043 29.762 -0.041 0.000 1.621 575 H HN 0.601 nan 8.280 nan 0.000 0.360 576 N N 0.748 119.481 118.700 0.055 0.000 2.646 576 N HA 0.178 4.918 4.740 0.000 0.000 0.296 576 N C 0.556 176.080 175.510 0.023 0.000 1.886 576 N CA 0.290 53.362 53.050 0.036 0.000 0.855 576 N CB 0.462 38.975 38.487 0.043 0.000 1.336 576 N HN 0.552 nan 8.380 nan 0.000 0.496 577 G N 1.039 109.840 108.800 0.002 0.000 2.594 577 G HA2 0.198 4.158 3.960 0.000 0.000 0.243 577 G HA3 0.198 4.158 3.960 0.000 0.000 0.243 577 G C -0.199 174.694 174.900 -0.011 0.000 1.229 577 G CA 0.033 45.138 45.100 0.008 0.000 0.843 577 G HN 0.169 nan 8.290 nan 0.000 0.578 578 K N 0.181 120.582 120.400 0.003 0.000 2.371 578 K HA 0.415 4.735 4.320 0.000 0.000 0.251 578 K C -1.379 175.150 176.600 -0.119 0.000 0.934 578 K CA -0.958 55.259 56.287 -0.117 0.000 0.798 578 K CB 2.719 35.127 32.500 -0.154 0.000 1.204 578 K HN 0.315 nan 8.250 nan 0.000 0.427 579 L N 2.628 123.718 121.223 -0.222 0.000 2.287 579 L HA 0.429 4.769 4.340 0.000 0.000 0.287 579 L C -1.592 175.169 176.870 -0.181 0.000 1.022 579 L CA -0.309 54.461 54.840 -0.118 0.000 0.814 579 L CB 0.490 42.479 42.059 -0.117 0.000 1.217 579 L HN 0.439 nan 8.230 nan 0.000 0.420 580 Y N 3.853 124.196 120.300 0.072 0.000 2.429 580 Y HA 0.481 5.031 4.550 0.000 0.000 0.342 580 Y C -0.033 175.901 175.900 0.057 0.000 1.004 580 Y CA -0.613 57.512 58.100 0.041 0.000 1.075 580 Y CB 1.775 40.195 38.460 -0.068 0.000 1.214 580 Y HN 0.450 nan 8.280 nan 0.000 0.455 581 K N 3.757 124.225 120.400 0.114 0.000 2.183 581 K HA 0.497 4.817 4.320 0.000 0.000 0.274 581 K C -0.916 175.584 176.600 -0.167 0.000 1.009 581 K CA -0.464 55.681 56.287 -0.236 0.000 0.888 581 K CB 0.716 33.015 32.500 -0.335 0.000 1.078 581 K HN 0.695 nan 8.250 nan 0.000 0.459 582 I N 3.976 124.396 120.570 -0.250 0.000 2.441 582 I HA 0.108 4.278 4.170 0.000 0.000 0.287 582 I C -0.319 175.732 176.117 -0.109 0.000 1.049 582 I CA -0.559 60.632 61.300 -0.182 0.000 1.381 582 I CB 1.315 39.153 38.000 -0.270 0.000 1.409 582 I HN 0.204 nan 8.210 nan 0.000 0.523 583 V N 5.150 125.065 119.914 0.002 0.000 2.656 583 V HA 0.245 4.365 4.120 0.000 0.000 0.307 583 V C -0.529 175.619 176.094 0.091 0.000 1.051 583 V CA -0.667 61.648 62.300 0.025 0.000 0.893 583 V CB 2.209 34.021 31.823 -0.019 0.000 0.999 583 V HN 0.623 nan 8.190 nan 0.000 0.426 584 D N 6.393 126.807 120.400 0.023 0.000 2.396 584 D HA 0.331 4.971 4.640 0.000 0.000 0.225 584 D C -1.638 174.557 176.300 -0.174 0.000 1.121 584 D CA -2.004 51.873 54.000 -0.205 0.000 0.853 584 D CB 2.109 42.830 40.800 -0.132 0.000 1.043 584 D HN 0.254 nan 8.370 nan 0.000 0.500 585 P HA 0.022 nan 4.420 nan 0.000 0.245 585 P C 0.676 177.902 177.300 -0.122 0.000 1.212 585 P CA 0.321 63.342 63.100 -0.132 0.000 0.774 585 P CB 0.492 32.118 31.700 -0.124 0.000 0.999 586 K N -0.710 119.595 120.400 -0.158 0.000 2.400 586 K HA 0.110 4.430 4.320 0.000 0.000 0.194 586 K C 1.056 177.611 176.600 -0.075 0.000 1.033 586 K CA 0.246 56.466 56.287 -0.112 0.000 1.021 586 K CB 0.294 32.715 32.500 -0.130 0.000 0.808 586 K HN 0.102 nan 8.250 nan 0.000 0.505 587 R N 0.748 121.205 120.500 -0.072 0.000 2.732 587 R HA 0.326 4.666 4.340 0.000 0.000 0.278 587 R C -2.666 173.616 176.300 -0.030 0.000 0.976 587 R CA -2.256 53.822 56.100 -0.037 0.000 0.963 587 R CB 0.982 31.274 30.300 -0.015 0.000 1.150 587 R HN -0.157 nan 8.270 nan 0.000 0.478 588 P HA -0.020 nan 4.420 nan 0.000 0.269 588 P C 0.102 177.394 177.300 -0.013 0.000 1.217 588 P CA -0.051 63.039 63.100 -0.017 0.000 0.783 588 P CB 0.520 32.213 31.700 -0.012 0.000 0.898 592 E N 0.393 120.587 120.200 -0.009 0.000 2.114 592 E HA -0.283 4.067 4.350 0.000 0.000 0.199 592 E C 0.717 177.310 176.600 -0.012 0.000 1.008 592 E CA 1.984 58.377 56.400 -0.011 0.000 0.810 592 E CB 0.050 29.743 29.700 -0.011 0.000 0.739 592 E HN 0.613 nan 8.360 nan 0.000 0.456 593 E N -0.232 119.959 120.200 -0.015 0.000 2.333 593 E HA -0.142 4.208 4.350 0.000 0.000 0.198 593 E C 1.710 178.299 176.600 -0.018 0.000 1.007 593 E CA 1.034 57.422 56.400 -0.019 0.000 0.845 593 E CB -0.110 29.574 29.700 -0.026 0.000 0.766 593 E HN 0.273 nan 8.360 nan 0.000 0.507 594 c N 0.691 119.283 118.600 -0.013 0.000 2.673 594 c HA 0.196 4.766 4.570 0.000 0.000 0.264 594 c C 0.966 175.047 174.090 -0.013 0.000 1.304 594 c CA -0.729 55.593 56.329 -0.012 0.000 1.727 594 c CB -0.843 41.665 42.510 -0.002 0.000 1.932 594 c HN 0.247 nan 8.230 nan 0.000 0.563 595 R N 1.805 122.297 120.500 -0.012 0.000 2.585 595 R HA 0.375 4.715 4.340 0.000 0.000 0.275 595 R C -0.147 176.145 176.300 -0.014 0.000 1.018 595 R CA 0.589 56.681 56.100 -0.012 0.000 1.072 595 R CB 0.153 30.447 30.300 -0.011 0.000 0.953 595 R HN 0.468 nan 8.270 nan 0.000 0.419 596 A N 1.752 124.564 122.820 -0.015 0.000 2.488 596 A HA 0.298 4.618 4.320 0.000 0.000 0.295 596 A C -0.574 177.003 177.584 -0.012 0.000 1.045 596 A CA -0.951 51.077 52.037 -0.015 0.000 0.703 596 A CB 1.458 20.445 19.000 -0.022 0.000 1.271 596 A HN 0.664 nan 8.150 nan 0.000 0.400 597 T N 0.718 115.267 114.554 -0.008 0.000 2.727 597 T HA 0.424 4.774 4.350 0.000 0.000 0.295 597 T C 0.481 175.180 174.700 -0.002 0.000 0.915 597 T CA -0.116 61.981 62.100 -0.004 0.000 1.066 597 T CB 0.654 69.521 68.868 -0.002 0.000 0.891 597 T HN 1.784 nan 8.240 nan 0.000 0.516 598 V N 3.659 123.572 119.914 -0.002 0.000 2.644 598 V HA 0.081 4.201 4.120 0.000 0.000 0.305 598 V C -0.012 176.089 176.094 0.012 0.000 1.053 598 V CA 0.271 62.572 62.300 0.002 0.000 1.186 598 V CB 0.172 31.995 31.823 0.001 0.000 0.895 598 V HN 0.966 nan 8.190 nan 0.000 0.490 599 Q N 7.458 127.269 119.800 0.018 0.000 2.506 599 Q HA 0.411 4.751 4.340 0.000 0.000 0.242 599 Q C -2.486 173.536 176.000 0.037 0.000 1.060 599 Q CA -1.794 54.024 55.803 0.024 0.000 0.826 599 Q CB 1.317 30.068 28.738 0.021 0.000 1.169 599 Q HN 0.666 nan 8.270 nan 0.000 0.521 600 P HA -0.130 nan 4.420 nan 0.000 0.260 600 P C -0.643 176.696 177.300 0.064 0.000 1.172 600 P CA 0.298 63.440 63.100 0.070 0.000 0.760 600 P CB 0.503 32.246 31.700 0.072 0.000 0.773 601 A N 3.507 126.372 122.820 0.075 0.000 2.561 601 A HA 0.088 4.408 4.320 0.000 0.000 0.234 601 A C 0.404 177.988 177.584 -0.000 0.000 1.055 601 A CA 0.668 52.727 52.037 0.036 0.000 0.756 601 A CB -0.294 18.712 19.000 0.009 0.000 0.986 601 A HN 0.510 nan 8.150 nan 0.000 0.505 602 Q N 0.307 120.102 119.800 -0.009 0.000 2.387 602 Q HA 0.538 4.878 4.340 0.000 0.000 0.273 602 Q C -0.012 175.962 176.000 -0.043 0.000 1.089 602 Q CA -0.029 55.763 55.803 -0.019 0.000 0.824 602 Q CB 1.569 30.300 28.738 -0.011 0.000 1.367 602 Q HN 0.850 nan 8.270 nan 0.000 0.443 603 T N 0.300 114.831 114.554 -0.038 0.000 2.940 603 T HA 0.283 4.633 4.350 0.000 0.000 0.309 603 T C 0.424 175.087 174.700 -0.061 0.000 1.056 603 T CA -0.495 61.577 62.100 -0.046 0.000 1.137 603 T CB 0.019 68.868 68.868 -0.033 0.000 0.976 603 T HN 0.503 nan 8.240 nan 0.000 0.547 604 L N 3.432 124.607 121.223 -0.080 0.000 2.559 604 L HA 0.157 4.497 4.340 0.000 0.000 0.282 604 L C 1.821 178.645 176.870 -0.075 0.000 1.232 604 L CA 0.130 54.915 54.840 -0.093 0.000 0.885 604 L CB -0.019 41.978 42.059 -0.105 0.000 1.131 604 L HN 1.093 nan 8.230 nan 0.000 0.498 605 T N -3.137 111.373 114.554 -0.073 0.000 2.975 605 T HA 0.055 4.405 4.350 0.000 0.000 0.261 605 T C 0.751 175.406 174.700 -0.075 0.000 0.984 605 T CA 0.157 62.217 62.100 -0.067 0.000 0.911 605 T CB 0.185 69.022 68.868 -0.052 0.000 1.127 605 T HN 0.619 nan 8.240 nan 0.000 0.514 606 S N 1.296 116.950 115.700 -0.075 0.000 2.561 606 S HA 0.038 4.508 4.470 0.000 0.000 0.294 606 S C 1.159 175.699 174.600 -0.099 0.000 1.294 606 S CA 0.022 58.179 58.200 -0.070 0.000 1.055 606 S CB 0.882 64.045 63.200 -0.062 0.000 0.819 606 S HN 0.522 nan 8.310 nan 0.000 0.503 607 E N 1.427 121.567 120.200 -0.099 0.000 2.048 607 E HA -0.253 4.097 4.350 0.000 0.000 0.202 607 E C 2.171 178.585 176.600 -0.310 0.000 1.021 607 E CA 1.999 58.280 56.400 -0.198 0.000 0.825 607 E CB -0.451 29.175 29.700 -0.122 0.000 0.756 607 E HN 0.883 nan 8.360 nan 0.000 0.454 608 c N 0.321 118.835 118.600 -0.142 0.000 2.410 608 c HA -0.134 4.436 4.570 0.000 0.000 0.281 608 c C 3.066 177.090 174.090 -0.111 0.000 1.318 608 c CA 1.525 57.811 56.329 -0.072 0.000 1.776 608 c CB -1.240 41.326 42.510 0.093 0.000 1.942 608 c HN 0.576 nan 8.230 nan 0.000 0.508 609 S N 0.782 116.416 115.700 -0.111 0.000 2.345 609 S HA -0.147 4.323 4.470 0.000 0.000 0.220 609 S C 2.034 176.559 174.600 -0.125 0.000 1.031 609 S CA 1.551 59.692 58.200 -0.099 0.000 0.996 609 S CB -0.386 62.760 63.200 -0.090 0.000 0.882 609 S HN 0.831 nan 8.310 nan 0.000 0.445 610 R N 0.223 120.626 120.500 -0.162 0.000 2.275 610 R HA 0.261 4.601 4.340 0.000 0.000 0.199 610 R C 1.652 177.836 176.300 -0.193 0.000 0.989 610 R CA 0.703 56.709 56.100 -0.156 0.000 1.016 610 R CB -0.242 29.974 30.300 -0.140 0.000 0.918 610 R HN 0.397 nan 8.270 nan 0.000 0.473 611 L N -0.623 120.433 121.223 -0.279 0.000 2.653 611 L HA 0.211 4.551 4.340 0.000 0.000 0.230 611 L C 0.889 177.653 176.870 -0.178 0.000 1.055 611 L CA -0.395 54.266 54.840 -0.298 0.000 0.880 611 L CB 0.586 42.294 42.059 -0.585 0.000 1.195 611 L HN 0.118 nan 8.230 nan 0.000 0.492 612 c N 2.662 121.180 118.600 -0.138 0.000 2.645 612 c HA 0.302 4.872 4.570 0.000 0.000 0.451 612 c C 0.892 174.938 174.090 -0.074 0.000 1.018 612 c CA -0.425 55.893 56.329 -0.018 0.000 1.180 612 c CB -1.799 40.749 42.510 0.063 0.000 1.563 612 c HN 0.146 nan 8.230 nan 0.000 0.551 613 R N 3.193 123.620 120.500 -0.122 0.000 2.540 613 R HA 0.447 4.787 4.340 0.000 0.000 0.287 613 R C 0.455 176.577 176.300 -0.296 0.000 0.980 613 R CA 0.052 56.049 56.100 -0.172 0.000 0.966 613 R CB 0.356 30.552 30.300 -0.172 0.000 1.106 613 R HN 0.690 nan 8.270 nan 0.000 0.480 614 N N 0.380 118.881 118.700 -0.332 0.000 3.006 614 N HA -0.097 4.643 4.740 0.000 0.000 0.246 614 N C -0.872 174.467 175.510 -0.286 0.000 1.128 614 N CA 1.166 53.900 53.050 -0.526 0.000 0.697 614 N CB -1.309 36.426 38.487 -1.254 0.000 1.057 614 N HN 0.892 nan 8.380 nan 0.000 0.557 615 G N -0.898 107.823 108.800 -0.132 0.000 2.337 615 G HA2 0.320 4.280 3.960 0.000 0.000 0.310 615 G HA3 0.320 4.280 3.960 0.000 0.000 0.310 615 G C -0.462 174.432 174.900 -0.009 0.000 1.534 615 G CA -0.462 44.602 45.100 -0.059 0.000 0.982 615 G HN 0.332 nan 8.290 nan 0.000 0.672 616 Y N -1.817 118.486 120.300 0.005 0.000 2.158 616 Y HA 0.676 5.226 4.550 0.000 0.000 0.365 616 Y C 0.841 176.758 175.900 0.029 0.000 1.301 616 Y CA -0.803 57.306 58.100 0.014 0.000 1.735 616 Y CB 0.561 39.038 38.460 0.028 0.000 1.509 616 Y HN 1.132 nan 8.280 nan 0.000 0.657 617 c N 2.501 121.239 118.600 0.229 0.000 2.833 617 c HA 0.443 5.013 4.570 0.000 0.000 0.383 617 c C -0.050 174.148 174.090 0.181 0.000 1.058 617 c CA 0.124 56.522 56.329 0.114 0.000 1.259 617 c CB -0.513 42.038 42.510 0.068 0.000 1.726 617 c HN 1.249 nan 8.230 nan 0.000 0.484 618 T N 3.839 118.499 114.554 0.178 0.000 2.828 618 T HA 0.407 4.757 4.350 0.000 0.000 0.290 618 T C -1.436 173.335 174.700 0.119 0.000 1.019 618 T CA -0.733 61.492 62.100 0.210 0.000 1.031 618 T CB 1.081 70.072 68.868 0.206 0.000 1.001 618 T HN 0.499 nan 8.240 nan 0.000 0.531 619 P HA -0.104 nan 4.420 nan 0.000 0.217 619 P C 1.592 178.869 177.300 -0.039 0.000 1.148 619 P CA 1.478 64.544 63.100 -0.056 0.000 0.828 619 P CB -0.316 31.369 31.700 -0.026 0.000 0.783 620 T N -5.382 109.207 114.554 0.058 0.000 3.055 620 T HA 0.211 4.561 4.350 0.000 0.000 0.265 620 T C 1.625 176.355 174.700 0.051 0.000 1.111 620 T CA 0.873 63.008 62.100 0.059 0.000 1.118 620 T CB -0.717 68.200 68.868 0.082 0.000 0.909 620 T HN 0.254 nan 8.240 nan 0.000 0.501 621 G N 1.127 109.962 108.800 0.058 0.000 2.184 621 G HA2 -0.217 3.744 3.960 0.000 0.000 0.206 621 G HA3 -0.217 3.744 3.960 0.000 0.000 0.206 621 G C -0.022 174.943 174.900 0.108 0.000 0.995 621 G CA -0.065 45.081 45.100 0.078 0.000 0.651 621 G HN 0.784 nan 8.290 nan 0.000 0.511 622 K N 0.539 120.981 120.400 0.069 0.000 2.401 622 K HA 0.441 4.761 4.320 0.000 0.000 0.278 622 K C 0.436 177.044 176.600 0.013 0.000 1.018 622 K CA 0.027 56.328 56.287 0.023 0.000 0.981 622 K CB 0.464 32.965 32.500 0.002 0.000 0.933 622 K HN 0.379 nan 8.250 nan 0.000 0.477 623 c N 7.087 125.676 118.600 -0.018 0.000 2.225 623 c HA 0.442 5.012 4.570 0.000 0.000 0.328 623 c C -0.298 173.698 174.090 -0.158 0.000 1.187 623 c CA -0.828 55.485 56.329 -0.027 0.000 1.665 623 c CB -1.528 41.066 42.510 0.140 0.000 2.253 623 c HN 0.802 nan 8.230 nan 0.000 0.497 624 c N 6.089 124.488 118.600 -0.335 0.000 2.347 624 c HA 0.430 5.000 4.570 0.000 0.000 0.353 624 c C 0.686 174.539 174.090 -0.395 0.000 1.273 624 c CA -0.660 55.385 56.329 -0.474 0.000 1.861 624 c CB -1.375 40.553 42.510 -0.969 0.000 2.420 624 c HN 0.944 nan 8.230 nan 0.000 0.542 625 c N 3.736 122.231 118.600 -0.176 0.000 2.527 625 c HA 0.454 5.024 4.570 0.000 0.000 0.396 625 c C 1.091 175.200 174.090 0.031 0.000 1.289 625 c CA -0.468 55.838 56.329 -0.039 0.000 2.047 625 c CB -0.364 42.197 42.510 0.085 0.000 2.568 625 c HN 1.024 nan 8.230 nan 0.000 0.573 626 S N 4.275 120.029 115.700 0.090 0.000 2.579 626 S HA 0.259 4.730 4.470 0.000 0.000 0.275 626 S C -2.363 172.401 174.600 0.274 0.000 1.345 626 S CA -0.730 57.577 58.200 0.179 0.000 1.031 626 S CB -0.261 63.041 63.200 0.170 0.000 0.892 626 S HN 0.688 nan 8.310 nan 0.000 0.529 627 P HA 0.141 nan 4.420 nan 0.000 0.264 627 P C 0.902 178.261 177.300 0.098 0.000 1.179 627 P CA 1.275 64.450 63.100 0.125 0.000 0.763 627 P CB -0.216 31.532 31.700 0.080 0.000 0.806 628 G N 0.597 109.385 108.800 -0.021 0.000 2.160 628 G HA2 -0.192 3.769 3.960 0.000 0.000 0.244 628 G HA3 -0.192 3.769 3.960 0.000 0.000 0.244 628 G C -0.809 173.792 174.900 -0.499 0.000 1.022 628 G CA -0.438 44.517 45.100 -0.241 0.000 0.741 628 G HN 0.459 nan 8.290 nan 0.000 0.508 629 W N -0.423 120.872 121.300 -0.009 0.000 3.127 629 W HA 0.641 5.301 4.660 0.000 0.000 0.330 629 W C 0.089 176.594 176.519 -0.024 0.000 1.187 629 W CA -0.528 56.810 57.345 -0.012 0.000 1.198 629 W CB 1.368 30.823 29.460 -0.008 0.000 1.408 629 W HN 0.448 nan 8.180 nan 0.000 0.529 630 E N 1.279 121.619 120.200 0.234 0.000 2.458 630 E HA 0.810 5.160 4.350 0.000 0.000 0.278 630 E C -0.166 176.487 176.600 0.090 0.000 1.004 630 E CA -1.141 55.324 56.400 0.108 0.000 0.823 630 E CB 1.927 31.653 29.700 0.043 0.000 1.396 630 E HN 0.879 nan 8.360 nan 0.000 0.463 631 G N 1.014 109.825 108.800 0.019 0.000 2.697 631 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 631 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 631 G C -0.234 174.610 174.900 -0.093 0.000 1.179 631 G CA -0.075 45.016 45.100 -0.015 0.000 0.765 631 G HN 0.632 nan 8.290 nan 0.000 0.649 632 D N 0.196 120.475 120.400 -0.201 0.000 2.248 632 D HA -0.202 4.438 4.640 0.000 0.000 0.189 632 D C 1.611 177.526 176.300 -0.643 0.000 1.011 632 D CA 2.732 56.436 54.000 -0.494 0.000 0.868 632 D CB -0.142 40.249 40.800 -0.683 0.000 0.931 632 D HN 0.451 nan 8.370 nan 0.000 0.449 633 F N -0.645 119.290 119.950 -0.025 0.000 2.855 633 F HA 0.316 4.843 4.527 0.000 0.000 0.317 633 F C 0.063 175.824 175.800 -0.065 0.000 1.169 633 F CA -0.717 57.254 58.000 -0.049 0.000 1.299 633 F CB 0.255 39.226 39.000 -0.049 0.000 0.962 633 F HN -0.110 nan 8.300 nan 0.000 0.506 634 c N 1.378 120.015 118.600 0.061 0.000 3.690 634 c HA -0.209 4.361 4.570 0.000 0.000 0.295 634 c C 1.620 175.722 174.090 0.020 0.000 1.283 634 c CA 0.269 56.628 56.329 0.050 0.000 2.212 634 c CB -2.210 40.273 42.510 -0.045 0.000 1.407 634 c HN 0.673 nan 8.230 nan 0.000 0.595 635 R N -1.194 119.389 120.500 0.138 0.000 2.412 635 R HA 0.064 4.404 4.340 0.000 0.000 0.212 635 R C 0.655 177.181 176.300 0.376 0.000 0.878 635 R CA 0.061 56.256 56.100 0.158 0.000 1.022 635 R CB -0.016 30.340 30.300 0.094 0.000 1.265 635 R HN 0.521 nan 8.270 nan 0.000 0.620 636 T N 2.281 117.008 114.554 0.288 0.000 2.834 636 T HA 0.337 4.687 4.350 0.000 0.000 0.298 636 T C 0.010 174.850 174.700 0.233 0.000 0.966 636 T CA -0.072 62.156 62.100 0.213 0.000 1.141 636 T CB 1.260 70.192 68.868 0.106 0.000 0.905 636 T HN 0.185 nan 8.240 nan 0.000 0.535 637 A N 4.302 127.137 122.820 0.024 0.000 2.327 637 A HA 0.494 4.814 4.320 0.000 0.000 0.283 637 A C 0.178 177.612 177.584 -0.250 0.000 1.127 637 A CA -0.709 51.103 52.037 -0.375 0.000 0.810 637 A CB 0.443 19.096 19.000 -0.579 0.000 1.066 637 A HN 0.796 nan 8.150 nan 0.000 0.492 638 K N 1.023 121.238 120.400 -0.308 0.000 2.248 638 K HA 0.384 4.704 4.320 0.000 0.000 0.281 638 K C -1.304 175.181 176.600 -0.192 0.000 1.054 638 K CA -0.194 55.980 56.287 -0.189 0.000 0.903 638 K CB 1.134 33.545 32.500 -0.147 0.000 1.077 638 K HN 0.623 nan 8.250 nan 0.000 0.474 639 c N 3.650 122.169 118.600 -0.136 0.000 2.251 639 c HA 0.174 4.744 4.570 0.000 0.000 0.323 639 c C 1.545 175.582 174.090 -0.088 0.000 1.241 639 c CA -0.735 55.525 56.329 -0.115 0.000 1.601 639 c CB 0.145 42.596 42.510 -0.100 0.000 2.251 639 c HN 0.855 nan 8.230 nan 0.000 0.488 640 E N 3.187 123.338 120.200 -0.082 0.000 2.077 640 E HA -0.121 4.229 4.350 0.000 0.000 0.193 640 E C 0.021 176.589 176.600 -0.053 0.000 0.989 640 E CA 1.615 57.977 56.400 -0.064 0.000 0.800 640 E CB -0.764 28.902 29.700 -0.056 0.000 0.746 640 E HN 0.703 nan 8.360 nan 0.000 0.452 641 P HA 0.285 nan 4.420 nan 0.000 0.218 641 P C -0.155 177.111 177.300 -0.057 0.000 1.147 641 P CA 0.907 63.978 63.100 -0.048 0.000 0.863 641 P CB 0.749 32.423 31.700 -0.044 0.000 0.812 642 A N -2.069 120.712 122.820 -0.066 0.000 2.402 642 A HA 0.444 4.765 4.320 0.000 0.000 0.298 642 A C -1.893 175.642 177.584 -0.082 0.000 0.949 642 A CA -0.059 51.932 52.037 -0.078 0.000 0.560 642 A CB -0.254 18.694 19.000 -0.087 0.000 1.465 642 A HN 0.140 nan 8.150 nan 0.000 0.519 643 c N 1.548 120.091 118.600 -0.095 0.000 3.220 643 c HA 0.563 5.133 4.570 0.000 0.000 0.352 643 c C 0.039 174.059 174.090 -0.117 0.000 1.031 643 c CA -0.565 55.710 56.329 -0.089 0.000 1.338 643 c CB -0.832 41.633 42.510 -0.074 0.000 1.763 643 c HN 0.792 nan 8.230 nan 0.000 0.548 644 R N 2.618 123.028 120.500 -0.150 0.000 2.580 644 R HA 0.374 4.714 4.340 0.000 0.000 0.267 644 R C 0.450 176.580 176.300 -0.283 0.000 1.125 644 R CA -0.405 55.520 56.100 -0.292 0.000 1.188 644 R CB 0.147 30.178 30.300 -0.448 0.000 1.155 644 R HN 0.813 nan 8.270 nan 0.000 0.586 645 H N -0.253 118.684 119.070 -0.220 0.000 2.527 645 H HA -0.185 4.371 4.556 0.000 0.000 0.321 645 H C 0.934 176.044 175.328 -0.363 0.000 1.092 645 H CA 0.895 56.707 56.048 -0.393 0.000 1.118 645 H CB -1.742 27.533 29.762 -0.810 0.000 1.536 645 H HN 1.102 nan 8.280 nan 0.000 0.407 646 G N -0.898 107.808 108.800 -0.156 0.000 2.198 646 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 646 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 646 G C 0.781 175.630 174.900 -0.085 0.000 1.025 646 G CA 0.673 45.706 45.100 -0.110 0.000 0.769 646 G HN 1.009 nan 8.290 nan 0.000 0.507 647 G N -1.382 107.367 108.800 -0.084 0.000 2.476 647 G HA2 0.680 4.640 3.960 0.000 0.000 0.269 647 G HA3 0.680 4.640 3.960 0.000 0.000 0.269 647 G C 0.071 174.947 174.900 -0.041 0.000 1.195 647 G CA 0.064 45.135 45.100 -0.048 0.000 0.843 647 G HN 0.995 nan 8.290 nan 0.000 0.545 648 V N -0.098 119.802 119.914 -0.024 0.000 2.612 648 V HA 0.316 4.437 4.120 0.000 0.000 0.301 648 V C 0.220 176.296 176.094 -0.029 0.000 1.046 648 V CA -1.026 61.261 62.300 -0.022 0.000 0.946 648 V CB 1.664 33.483 31.823 -0.006 0.000 1.003 648 V HN 0.801 nan 8.190 nan 0.000 0.459 649 c N 5.092 123.669 118.600 -0.039 0.000 2.145 649 c HA 0.381 4.951 4.570 0.000 0.000 0.374 649 c C 1.693 175.751 174.090 -0.054 0.000 1.035 649 c CA -0.086 56.204 56.329 -0.064 0.000 1.431 649 c CB -1.526 40.930 42.510 -0.090 0.000 1.789 649 c HN 0.823 nan 8.230 nan 0.000 0.483 650 V N 4.033 123.928 119.914 -0.032 0.000 2.283 650 V HA 0.078 4.198 4.120 0.000 0.000 0.243 650 V C 1.278 177.371 176.094 -0.001 0.000 1.039 650 V CA 1.088 63.392 62.300 0.007 0.000 1.016 650 V CB -0.771 31.066 31.823 0.024 0.000 0.650 650 V HN 0.726 nan 8.190 nan 0.000 0.449 651 R N 0.374 120.837 120.500 -0.062 0.000 2.875 651 R HA 0.521 4.861 4.340 0.000 0.000 0.251 651 R C -2.777 173.323 176.300 -0.332 0.000 1.123 651 R CA -2.339 53.676 56.100 -0.142 0.000 1.064 651 R CB 0.386 30.668 30.300 -0.030 0.000 1.205 651 R HN 0.176 nan 8.270 nan 0.000 0.503 652 P HA 0.057 nan 4.420 nan 0.000 0.266 652 P C -0.788 176.375 177.300 -0.228 0.000 1.215 652 P CA 0.342 63.168 63.100 -0.457 0.000 0.763 652 P CB 0.344 31.729 31.700 -0.525 0.000 0.806 653 N N -0.410 118.181 118.700 -0.182 0.000 2.815 653 N HA -0.232 4.508 4.740 0.000 0.000 0.247 653 N C -0.049 175.414 175.510 -0.078 0.000 1.030 653 N CA 1.314 54.297 53.050 -0.110 0.000 0.881 653 N CB -1.354 37.081 38.487 -0.086 0.000 1.134 653 N HN 0.478 nan 8.380 nan 0.000 0.582 654 K N 0.353 120.702 120.400 -0.084 0.000 2.235 654 K HA 0.533 4.853 4.320 0.000 0.000 0.266 654 K C -0.839 175.734 176.600 -0.045 0.000 0.980 654 K CA -0.470 55.788 56.287 -0.048 0.000 0.849 654 K CB 0.958 33.441 32.500 -0.029 0.000 1.098 654 K HN 0.146 nan 8.250 nan 0.000 0.445 655 c N 4.631 123.215 118.600 -0.027 0.000 2.355 655 c HA 0.419 4.989 4.570 0.000 0.000 0.332 655 c C -0.394 173.696 174.090 0.000 0.000 1.255 655 c CA -0.971 55.346 56.329 -0.020 0.000 1.792 655 c CB 0.207 42.705 42.510 -0.021 0.000 2.300 655 c HN 0.766 nan 8.230 nan 0.000 0.515 656 L N 3.711 124.935 121.223 0.002 0.000 2.262 656 L HA 0.442 4.782 4.340 0.000 0.000 0.288 656 L C -0.441 176.444 176.870 0.024 0.000 1.035 656 L CA -0.061 54.789 54.840 0.017 0.000 0.820 656 L CB 0.249 42.318 42.059 0.017 0.000 1.204 656 L HN 0.817 nan 8.230 nan 0.000 0.424 657 c N 3.667 122.295 118.600 0.047 0.000 2.398 657 c HA 0.424 4.994 4.570 0.000 0.000 0.364 657 c C 0.340 174.485 174.090 0.092 0.000 1.219 657 c CA -1.143 55.230 56.329 0.074 0.000 2.312 657 c CB 1.064 43.647 42.510 0.121 0.000 2.428 657 c HN 0.617 nan 8.230 nan 0.000 0.564 658 K N 1.341 121.810 120.400 0.116 0.000 2.185 658 K HA 0.171 4.491 4.320 0.000 0.000 0.271 658 K C -0.040 176.714 176.600 0.256 0.000 1.013 658 K CA -0.268 56.110 56.287 0.152 0.000 0.943 658 K CB 0.526 33.093 32.500 0.112 0.000 0.998 658 K HN 0.599 nan 8.250 nan 0.000 0.468 659 K N 0.534 121.029 120.400 0.159 0.000 2.405 659 K HA -0.083 4.237 4.320 0.000 0.000 0.273 659 K C 0.604 177.243 176.600 0.066 0.000 1.116 659 K CA 1.232 57.577 56.287 0.096 0.000 1.155 659 K CB -0.422 32.110 32.500 0.053 0.000 0.858 659 K HN 0.868 nan 8.250 nan 0.000 0.477 660 G N 3.665 112.423 108.800 -0.069 0.000 2.183 660 G HA2 -0.178 3.782 3.960 0.000 0.000 0.168 660 G HA3 -0.178 3.782 3.960 0.000 0.000 0.168 660 G C -1.078 173.343 174.900 -0.799 0.000 1.008 660 G CA -0.463 44.377 45.100 -0.434 0.000 0.677 660 G HN 0.562 nan 8.290 nan 0.000 0.498 661 Y N 0.187 120.474 120.300 -0.023 0.000 2.373 661 Y HA 0.680 5.230 4.550 0.000 0.000 0.327 661 Y C 0.270 176.189 175.900 0.031 0.000 1.036 661 Y CA -1.004 57.093 58.100 -0.004 0.000 1.265 661 Y CB 0.968 39.435 38.460 0.011 0.000 1.108 661 Y HN 0.112 nan 8.280 nan 0.000 0.471 662 L N 2.089 123.393 121.223 0.135 0.000 2.400 662 L HA 0.965 5.305 4.340 0.000 0.000 0.264 662 L C 0.800 177.779 176.870 0.182 0.000 1.061 662 L CA -0.321 54.598 54.840 0.130 0.000 0.799 662 L CB 1.026 43.139 42.059 0.089 0.000 1.240 662 L HN 0.765 nan 8.230 nan 0.000 0.461 663 G N -0.345 108.553 108.800 0.164 0.000 2.663 663 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 663 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 663 G C -2.231 172.718 174.900 0.082 0.000 1.246 663 G CA -0.399 44.804 45.100 0.172 0.000 0.795 663 G HN 0.477 nan 8.290 nan 0.000 0.627 664 P HA -0.114 nan 4.420 nan 0.000 0.217 664 P C 0.957 178.258 177.300 0.002 0.000 1.148 664 P CA 1.637 64.753 63.100 0.026 0.000 0.828 664 P CB 0.129 31.842 31.700 0.022 0.000 0.783 665 Q N -2.069 117.722 119.800 -0.015 0.000 2.157 665 Q HA 0.258 4.598 4.340 0.000 0.000 0.229 665 Q C 0.192 176.184 176.000 -0.013 0.000 0.827 665 Q CA -0.015 55.768 55.803 -0.033 0.000 1.055 665 Q CB -0.636 28.064 28.738 -0.063 0.000 1.157 665 Q HN 0.117 nan 8.270 nan 0.000 0.482 666 c N 1.078 119.702 118.600 0.039 0.000 4.397 666 c HA -0.173 4.397 4.570 0.000 0.000 0.291 666 c C 1.952 176.175 174.090 0.221 0.000 1.408 666 c CA 1.013 57.425 56.329 0.139 0.000 1.971 666 c CB -1.998 40.595 42.510 0.137 0.000 1.258 666 c HN 0.721 nan 8.230 nan 0.000 0.795 667 E N 0.711 120.913 120.200 0.004 0.000 2.158 667 E HA -0.112 4.238 4.350 0.000 0.000 0.191 667 E C 0.399 177.002 176.600 0.005 0.000 0.982 667 E CA 1.131 57.503 56.400 -0.048 0.000 0.823 667 E CB -0.262 29.263 29.700 -0.292 0.000 0.766 667 E HN 0.842 nan 8.360 nan 0.000 0.468 668 H N 0.773 119.962 119.070 0.199 0.000 2.604 668 H HA 0.136 4.692 4.556 0.000 0.000 0.306 668 H C 0.614 175.995 175.328 0.089 0.000 1.075 668 H CA -0.132 55.999 56.048 0.138 0.000 1.357 668 H CB 1.203 31.015 29.762 0.082 0.000 1.426 668 H HN 0.238 nan 8.280 nan 0.000 0.470 669 H N 3.853 122.942 119.070 0.032 0.000 2.265 669 H HA -0.063 4.493 4.556 0.000 0.000 0.305 669 H C 0.251 175.418 175.328 -0.268 0.000 1.054 669 H CA 1.231 57.130 56.048 -0.248 0.000 1.296 669 H CB -0.052 29.511 29.762 -0.332 0.000 1.395 669 H HN 0.693 nan 8.280 nan 0.000 0.502 670 H N 0.000 118.812 119.070 -0.430 0.000 2.539 670 H HA 0.000 4.556 4.556 0.000 0.000 0.296 670 H CA 0.000 55.775 56.048 -0.454 0.000 1.023 670 H CB 0.000 29.643 29.762 -0.197 0.000 1.292 670 H HN 0.000 nan 8.280 nan 0.000 0.496