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 3ho5_1_B DATA FIRST_RESID 214 DATA SEQUENCE HNcFcIQEVV SGLRQPVGAL HSGDGSQRLF ILEKEGYVKI LTPEGEIFKE DATA SEQUENCE PYLDIHKLVQ SGIKGGDERG LLSLAFHPNY KKNGKLYVSY TTNQERWAIG DATA SEQUENCE PHDHILRVVE YTVSRKNPHQ VDLRTARVFL EVAELHRKHL GGQLLFGPDG DATA SEQUENCE FLYIILGDGM ITLDDMEEMD GLSDFTGSVL RLDVDTDMcN VPYSIPRSNP DATA SEQUENCE HFNSTNQPPE VFAHGLHDPG RcAVDRHXXX XXXNLTILcS DSNGKNRSSA DATA SEQUENCE RILQIIKGKD YESEPSLLEF KPFSNGPLVG GFVYRGcQSE RLYGSYVFGD DATA SEQUENCE RNGNFLTLQQ SPVTKQWQEK PLcLGTSGSc RGYFSGHILG FGEDELGEVY DATA SEQUENCE ILSSSKSMTQ THNGKLYKIV DPKRPLMPEE 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 0.000 175.301 175.328 -0.045 0.000 0.993 214 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 214 H CB 0.000 29.763 29.762 0.001 0.000 1.292 215 N N 0.090 118.885 118.700 0.159 0.000 2.234 215 N HA 0.231 4.971 4.740 -0.000 0.000 0.227 215 N C -0.369 175.127 175.510 -0.023 0.000 1.151 215 N CA 0.037 53.100 53.050 0.021 0.000 0.865 215 N CB 0.317 38.834 38.487 0.050 0.000 1.066 215 N HN 0.250 nan 8.380 nan 0.000 0.515 216 c N 0.937 119.542 118.600 0.009 0.000 2.657 216 c HA 0.305 4.875 4.570 -0.000 0.000 0.404 216 c C 1.037 175.083 174.090 -0.072 0.000 1.291 216 c CA -0.276 56.072 56.329 0.033 0.000 2.218 216 c CB -0.652 41.880 42.510 0.036 0.000 2.687 216 c HN 0.200 nan 8.230 nan 0.000 0.634 217 F N 0.080 120.011 119.950 -0.033 0.000 2.450 217 F HA 0.596 5.123 4.527 -0.000 0.000 0.361 217 F C 0.664 176.430 175.800 -0.056 0.000 1.092 217 F CA -0.424 57.534 58.000 -0.069 0.000 1.105 217 F CB 0.581 39.501 39.000 -0.135 0.000 1.458 217 F HN 0.475 nan 8.300 nan 0.000 0.496 218 c N 2.277 120.961 118.600 0.140 0.000 2.880 218 c HA 0.722 5.292 4.570 -0.000 0.000 0.320 218 c C -1.059 173.040 174.090 0.014 0.000 1.176 218 c CA -0.815 55.535 56.329 0.035 0.000 1.390 218 c CB 0.240 42.746 42.510 -0.006 0.000 1.846 218 c HN 0.525 nan 8.230 nan 0.000 0.478 219 I N 2.676 123.241 120.570 -0.009 0.000 2.569 219 I HA 0.692 4.862 4.170 -0.000 0.000 0.296 219 I C -0.983 175.167 176.117 0.055 0.000 1.028 219 I CA -0.464 60.839 61.300 0.006 0.000 1.082 219 I CB 1.773 39.754 38.000 -0.033 0.000 1.264 219 I HN 0.580 nan 8.210 nan 0.000 0.429 220 Q N 3.465 123.344 119.800 0.132 0.000 2.321 220 Q HA 0.272 4.611 4.340 -0.000 0.000 0.270 220 Q C -0.924 175.225 176.000 0.249 0.000 1.032 220 Q CA -0.440 55.453 55.803 0.150 0.000 0.784 220 Q CB 2.163 30.939 28.738 0.063 0.000 1.264 220 Q HN 0.700 nan 8.270 nan 0.000 0.448 221 E N 2.920 123.254 120.200 0.224 0.000 2.324 221 E HA 0.083 4.433 4.350 -0.000 0.000 0.271 221 E C -0.312 176.255 176.600 -0.055 0.000 1.028 221 E CA -0.011 56.368 56.400 -0.034 0.000 0.890 221 E CB 0.784 30.447 29.700 -0.062 0.000 1.004 221 E HN 0.636 nan 8.360 nan 0.000 0.431 222 V N 4.555 124.408 119.914 -0.102 0.000 2.690 222 V HA 0.100 4.220 4.120 -0.000 0.000 0.240 222 V C 0.246 176.282 176.094 -0.097 0.000 1.078 222 V CA 0.221 62.493 62.300 -0.046 0.000 1.102 222 V CB 0.960 32.803 31.823 0.032 0.000 0.800 222 V HN 0.456 nan 8.190 nan 0.000 0.479 223 V N -0.138 119.685 119.914 -0.152 0.000 3.048 223 V HA 0.646 4.766 4.120 -0.000 0.000 0.303 223 V C -0.402 175.592 176.094 -0.166 0.000 1.214 223 V CA 0.169 62.383 62.300 -0.142 0.000 0.984 223 V CB 2.489 34.227 31.823 -0.141 0.000 1.054 223 V HN 0.476 nan 8.190 nan 0.000 0.430 224 S N 1.668 117.296 115.700 -0.120 0.000 2.998 224 S HA 0.831 5.301 4.470 -0.000 0.000 0.307 224 S C 1.035 175.597 174.600 -0.064 0.000 1.063 224 S CA 0.278 58.419 58.200 -0.098 0.000 0.895 224 S CB 1.293 64.446 63.200 -0.078 0.000 1.362 224 S HN 2.521 nan 8.310 nan 0.000 0.657 225 G N 0.054 108.833 108.800 -0.035 0.000 2.205 225 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.269 225 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.269 225 G C 0.024 174.919 174.900 -0.009 0.000 0.977 225 G CA 0.792 45.882 45.100 -0.016 0.000 0.652 225 G HN 0.761 nan 8.290 nan 0.000 0.539 226 L N -0.258 120.952 121.223 -0.021 0.000 2.464 226 L HA 0.509 4.848 4.340 -0.000 0.000 0.264 226 L C 1.146 178.027 176.870 0.019 0.000 1.199 226 L CA -0.455 54.377 54.840 -0.014 0.000 0.818 226 L CB 0.488 42.529 42.059 -0.030 0.000 1.102 226 L HN 0.355 nan 8.230 nan 0.000 0.473 227 R N 1.482 121.998 120.500 0.028 0.000 2.337 227 R HA 0.338 4.678 4.340 -0.000 0.000 0.319 227 R C -0.930 175.379 176.300 0.015 0.000 0.954 227 R CA -0.848 55.264 56.100 0.021 0.000 0.840 227 R CB 0.916 31.285 30.300 0.115 0.000 1.164 227 R HN 0.502 nan 8.270 nan 0.000 0.472 228 Q N 2.149 121.944 119.800 -0.008 0.000 2.423 228 Q HA -0.142 4.198 4.340 -0.000 0.000 0.368 228 Q C -1.951 174.067 176.000 0.030 0.000 1.371 228 Q CA 0.041 55.851 55.803 0.012 0.000 1.106 228 Q CB -0.683 28.061 28.738 0.010 0.000 1.263 228 Q HN 0.545 nan 8.270 nan 0.000 0.325 229 P HA -0.015 nan 4.420 nan 0.000 0.269 229 P C 0.109 177.421 177.300 0.019 0.000 1.209 229 P CA -0.006 63.107 63.100 0.021 0.000 0.776 229 P CB 1.352 33.056 31.700 0.006 0.000 0.876 230 V N 1.160 121.089 119.914 0.024 0.000 3.484 230 V HA 0.407 4.527 4.120 -0.000 0.000 0.252 230 V C 0.909 177.012 176.094 0.015 0.000 1.282 230 V CA 1.310 63.622 62.300 0.021 0.000 1.104 230 V CB 0.491 32.337 31.823 0.038 0.000 0.868 230 V HN 0.958 nan 8.190 nan 0.000 0.457 231 G N -0.751 108.063 108.800 0.024 0.000 2.328 231 G HA2 0.664 4.624 3.960 -0.000 0.000 0.295 231 G HA3 0.664 4.624 3.960 -0.000 0.000 0.295 231 G C -1.786 173.136 174.900 0.038 0.000 1.413 231 G CA 0.181 45.304 45.100 0.038 0.000 0.817 231 G HN 0.670 nan 8.290 nan 0.000 0.546 232 A N -0.455 122.393 122.820 0.046 0.000 2.549 232 A HA 1.027 5.347 4.320 -0.000 0.000 0.297 232 A C -0.702 176.930 177.584 0.080 0.000 1.061 232 A CA -0.033 52.020 52.037 0.027 0.000 0.690 232 A CB 1.508 20.443 19.000 -0.109 0.000 1.287 232 A HN 2.350 nan 8.150 nan 0.000 0.402 233 L N -0.298 121.010 121.223 0.141 0.000 2.720 233 L HA 0.742 5.082 4.340 -0.000 0.000 0.261 233 L C -0.689 176.348 176.870 0.278 0.000 1.046 233 L CA -1.184 53.766 54.840 0.183 0.000 0.886 233 L CB 1.756 43.895 42.059 0.133 0.000 1.493 233 L HN 1.005 nan 8.230 nan 0.000 0.407 234 H N -0.309 118.846 119.070 0.143 0.000 2.570 234 H HA 0.512 5.068 4.556 -0.000 0.000 0.342 234 H C -0.131 175.070 175.328 -0.211 0.000 1.245 234 H CA -0.263 55.826 56.048 0.068 0.000 1.318 234 H CB 1.701 31.459 29.762 -0.006 0.000 1.694 234 H HN 0.761 nan 8.280 nan 0.000 0.592 235 S N -1.781 113.620 115.700 -0.498 0.000 2.539 235 S HA 0.209 4.679 4.470 -0.000 0.000 0.221 235 S C 1.383 175.777 174.600 -0.344 0.000 0.987 235 S CA 0.061 57.563 58.200 -1.163 0.000 0.929 235 S CB -0.361 61.650 63.200 -1.982 0.000 0.832 235 S HN 1.185 nan 8.310 nan 0.000 0.492 236 G N 3.096 111.962 108.800 0.110 0.000 2.273 236 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.280 236 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.280 236 G C 0.166 175.135 174.900 0.116 0.000 1.047 236 G CA 0.497 45.722 45.100 0.209 0.000 0.869 236 G HN 0.771 nan 8.290 nan 0.000 0.502 237 D N -1.771 118.693 120.400 0.107 0.000 2.398 237 D HA 0.385 5.025 4.640 -0.000 0.000 0.210 237 D C 1.759 178.104 176.300 0.075 0.000 1.094 237 D CA 0.615 54.688 54.000 0.122 0.000 0.839 237 D CB -0.279 40.649 40.800 0.212 0.000 0.963 237 D HN 1.450 nan 8.370 nan 0.000 0.506 238 G N 0.662 109.494 108.800 0.054 0.000 2.254 238 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.225 238 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.225 238 G C 0.369 175.279 174.900 0.017 0.000 1.003 238 G CA 0.176 45.291 45.100 0.025 0.000 0.622 238 G HN 0.822 nan 8.290 nan 0.000 0.507 239 S N 0.732 116.453 115.700 0.035 0.000 2.422 239 S HA 0.548 5.017 4.470 -0.000 0.000 0.283 239 S C 0.421 175.018 174.600 -0.005 0.000 1.163 239 S CA -0.064 58.153 58.200 0.029 0.000 1.054 239 S CB 1.431 64.672 63.200 0.068 0.000 0.967 239 S HN 0.431 nan 8.310 nan 0.000 0.499 240 Q N 2.121 121.900 119.800 -0.035 0.000 2.516 240 Q HA 0.124 4.464 4.340 -0.000 0.000 0.245 240 Q C 0.072 176.005 176.000 -0.112 0.000 0.958 240 Q CA 0.076 55.840 55.803 -0.066 0.000 0.959 240 Q CB -0.232 28.466 28.738 -0.067 0.000 1.403 240 Q HN 0.558 nan 8.270 nan 0.000 0.405 241 R N 0.638 121.051 120.500 -0.144 0.000 2.543 241 R HA 0.245 4.585 4.340 -0.000 0.000 0.277 241 R C -0.820 175.279 176.300 -0.334 0.000 1.074 241 R CA -0.152 55.741 56.100 -0.345 0.000 1.076 241 R CB 0.445 30.436 30.300 -0.515 0.000 0.993 241 R HN 0.155 nan 8.270 nan 0.000 0.459 242 L N 4.440 125.396 121.223 -0.445 0.000 2.343 242 L HA 0.439 4.778 4.340 -0.000 0.000 0.278 242 L C -1.544 175.087 176.870 -0.398 0.000 0.996 242 L CA -0.164 54.497 54.840 -0.299 0.000 0.831 242 L CB 0.959 42.844 42.059 -0.290 0.000 1.232 242 L HN 0.451 nan 8.230 nan 0.000 0.413 243 F N 6.273 126.164 119.950 -0.098 0.000 2.391 243 F HA 0.457 4.984 4.527 -0.000 0.000 0.359 243 F C 0.369 176.153 175.800 -0.027 0.000 1.122 243 F CA -0.396 57.577 58.000 -0.045 0.000 1.120 243 F CB 1.131 40.165 39.000 0.056 0.000 1.142 243 F HN 0.407 nan 8.300 nan 0.000 0.483 244 I N 5.156 125.780 120.570 0.090 0.000 2.354 244 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 244 I C -1.095 175.080 176.117 0.096 0.000 0.989 244 I CA -0.573 60.755 61.300 0.045 0.000 1.188 244 I CB 0.760 38.731 38.000 -0.048 0.000 1.342 244 I HN 0.380 nan 8.210 nan 0.000 0.457 245 L N 6.742 128.018 121.223 0.088 0.000 2.331 245 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 245 L C -0.119 176.803 176.870 0.087 0.000 1.106 245 L CA -0.406 54.492 54.840 0.097 0.000 0.824 245 L CB 0.470 42.576 42.059 0.078 0.000 1.142 245 L HN 0.651 nan 8.230 nan 0.000 0.443 246 E N 2.194 122.469 120.200 0.124 0.000 2.166 246 E HA 0.161 4.511 4.350 -0.000 0.000 0.275 246 E C 0.174 176.852 176.600 0.131 0.000 0.941 246 E CA -0.574 55.907 56.400 0.135 0.000 0.784 246 E CB 2.665 32.478 29.700 0.190 0.000 1.115 246 E HN 0.441 nan 8.360 nan 0.000 0.399 247 K N 2.259 122.715 120.400 0.093 0.000 2.103 247 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 247 K C 1.107 177.743 176.600 0.060 0.000 1.048 247 K CA 1.499 57.825 56.287 0.065 0.000 0.930 247 K CB 0.169 32.696 32.500 0.046 0.000 0.716 247 K HN 0.460 nan 8.250 nan 0.000 0.444 248 E N -1.271 118.994 120.200 0.108 0.000 2.401 248 E HA -0.084 4.265 4.350 -0.000 0.000 0.199 248 E C 0.450 177.001 176.600 -0.081 0.000 1.023 248 E CA 0.755 57.205 56.400 0.083 0.000 0.859 248 E CB 0.201 30.036 29.700 0.224 0.000 0.780 248 E HN 0.558 nan 8.360 nan 0.000 0.523 249 G N -0.209 108.519 108.800 -0.120 0.000 2.338 249 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.115 249 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.115 249 G C -0.901 173.739 174.900 -0.434 0.000 1.053 249 G CA -0.765 44.164 45.100 -0.285 0.000 0.733 249 G HN 0.111 nan 8.290 nan 0.000 0.482 250 Y N -1.084 119.222 120.300 0.011 0.000 2.499 250 Y HA 0.669 5.218 4.550 -0.000 0.000 0.347 250 Y C 0.201 176.130 175.900 0.050 0.000 0.987 250 Y CA -1.344 56.770 58.100 0.023 0.000 1.044 250 Y CB 2.527 41.002 38.460 0.025 0.000 1.245 250 Y HN 0.110 nan 8.280 nan 0.000 0.461 251 V N 3.289 123.354 119.914 0.251 0.000 2.409 251 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 251 V C -0.510 175.772 176.094 0.313 0.000 1.020 251 V CA -1.280 61.186 62.300 0.276 0.000 0.848 251 V CB 1.332 33.363 31.823 0.346 0.000 0.990 251 V HN 0.673 nan 8.190 nan 0.000 0.430 252 K N 4.315 124.843 120.400 0.213 0.000 2.156 252 K HA 0.688 5.008 4.320 -0.000 0.000 0.254 252 K C -0.948 175.670 176.600 0.031 0.000 0.950 252 K CA -0.707 55.660 56.287 0.134 0.000 0.849 252 K CB 2.475 34.995 32.500 0.034 0.000 1.100 252 K HN 0.505 nan 8.250 nan 0.000 0.434 253 I N 3.086 123.618 120.570 -0.064 0.000 2.331 253 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 253 I C -0.773 175.050 176.117 -0.490 0.000 0.998 253 I CA -0.816 60.251 61.300 -0.388 0.000 1.267 253 I CB 0.969 38.765 38.000 -0.339 0.000 1.386 253 I HN 0.270 nan 8.210 nan 0.000 0.476 254 L N 7.219 128.138 121.223 -0.507 0.000 2.265 254 L HA 0.408 4.747 4.340 -0.000 0.000 0.289 254 L C 0.210 176.780 176.870 -0.501 0.000 1.033 254 L CA 0.295 54.861 54.840 -0.458 0.000 0.814 254 L CB 1.299 43.155 42.059 -0.338 0.000 1.203 254 L HN 0.481 nan 8.230 nan 0.000 0.423 255 T N 7.100 121.316 114.554 -0.565 0.000 2.926 255 T HA 0.223 4.573 4.350 -0.000 0.000 0.307 255 T C -1.718 172.817 174.700 -0.274 0.000 1.059 255 T CA -0.732 61.081 62.100 -0.478 0.000 1.122 255 T CB 0.981 69.516 68.868 -0.554 0.000 0.972 255 T HN 0.585 nan 8.240 nan 0.000 0.545 256 P HA 0.022 nan 4.420 nan 0.000 0.239 256 P C 0.598 177.843 177.300 -0.093 0.000 1.184 256 P CA 0.674 63.701 63.100 -0.122 0.000 0.760 256 P CB 0.409 32.056 31.700 -0.088 0.000 0.884 257 E N -0.449 119.687 120.200 -0.105 0.000 2.498 257 E HA 0.270 4.620 4.350 -0.000 0.000 0.203 257 E C 1.279 177.827 176.600 -0.086 0.000 1.013 257 E CA 0.574 56.929 56.400 -0.076 0.000 0.927 257 E CB -0.285 29.381 29.700 -0.058 0.000 1.012 257 E HN 0.196 nan 8.360 nan 0.000 0.482 258 G N -0.009 108.716 108.800 -0.124 0.000 2.211 258 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.201 258 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.201 258 G C -0.098 174.713 174.900 -0.148 0.000 0.997 258 G CA -0.144 44.884 45.100 -0.120 0.000 0.652 258 G HN 0.159 nan 8.290 nan 0.000 0.500 259 E N 0.622 120.709 120.200 -0.188 0.000 2.301 259 E HA 0.469 4.819 4.350 -0.000 0.000 0.275 259 E C 0.175 176.596 176.600 -0.297 0.000 1.030 259 E CA -0.427 55.860 56.400 -0.188 0.000 0.852 259 E CB 1.454 31.078 29.700 -0.127 0.000 1.060 259 E HN 0.238 nan 8.360 nan 0.000 0.401 260 I N 3.575 124.025 120.570 -0.201 0.000 2.307 260 I HA 0.188 4.357 4.170 -0.000 0.000 0.289 260 I C 0.475 176.547 176.117 -0.074 0.000 1.021 260 I CA -0.473 60.703 61.300 -0.207 0.000 1.224 260 I CB -0.069 37.852 38.000 -0.132 0.000 1.376 260 I HN 0.346 nan 8.210 nan 0.000 0.470 261 F N 5.521 125.403 119.950 -0.112 0.000 2.602 261 F HA -0.065 4.461 4.527 -0.000 0.000 0.367 261 F C 1.822 177.585 175.800 -0.063 0.000 1.126 261 F CA -0.056 57.885 58.000 -0.098 0.000 1.321 261 F CB 0.926 39.858 39.000 -0.113 0.000 1.094 261 F HN 0.567 nan 8.300 nan 0.000 0.594 262 K N 1.706 122.200 120.400 0.156 0.000 2.032 262 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 262 K C 0.396 177.030 176.600 0.056 0.000 1.048 262 K CA 1.343 57.665 56.287 0.058 0.000 0.927 262 K CB 0.006 32.518 32.500 0.020 0.000 0.712 262 K HN 0.520 nan 8.250 nan 0.000 0.441 263 E N 1.446 121.689 120.200 0.072 0.000 2.229 263 E HA 0.172 4.522 4.350 -0.000 0.000 0.283 263 E C -2.490 174.197 176.600 0.145 0.000 1.030 263 E CA -2.497 53.951 56.400 0.079 0.000 0.836 263 E CB 1.278 31.009 29.700 0.052 0.000 1.068 263 E HN 0.079 nan 8.360 nan 0.000 0.401 264 P HA -0.058 nan 4.420 nan 0.000 0.267 264 P C -0.300 177.159 177.300 0.266 0.000 1.200 264 P CA 0.115 63.339 63.100 0.206 0.000 0.772 264 P CB 0.350 32.184 31.700 0.224 0.000 0.855 265 Y N 3.033 123.459 120.300 0.211 0.000 2.200 265 Y HA 0.087 4.637 4.550 -0.000 0.000 0.290 265 Y C 0.420 176.406 175.900 0.142 0.000 1.137 265 Y CA 1.341 59.591 58.100 0.251 0.000 1.163 265 Y CB 0.180 38.889 38.460 0.416 0.000 0.988 265 Y HN 0.188 nan 8.280 nan 0.000 0.518 266 L N 1.531 122.796 121.223 0.071 0.000 2.406 266 L HA 0.305 4.645 4.340 -0.000 0.000 0.272 266 L C -1.768 175.083 176.870 -0.031 0.000 0.980 266 L CA -0.663 54.086 54.840 -0.151 0.000 0.831 266 L CB 1.406 43.332 42.059 -0.221 0.000 1.253 266 L HN 0.005 nan 8.230 nan 0.000 0.406 267 D N 5.552 125.906 120.400 -0.076 0.000 2.454 267 D HA 0.281 4.921 4.640 -0.000 0.000 0.247 267 D C -0.055 176.140 176.300 -0.175 0.000 1.129 267 D CA -0.072 53.914 54.000 -0.023 0.000 0.877 267 D CB 1.416 42.304 40.800 0.146 0.000 1.082 267 D HN 0.560 nan 8.370 nan 0.000 0.537 268 I N 3.709 124.094 120.570 -0.308 0.000 4.102 268 I HA -0.024 4.146 4.170 -0.000 0.000 0.325 268 I C 1.842 177.718 176.117 -0.402 0.000 1.471 268 I CA -0.247 60.834 61.300 -0.365 0.000 1.133 268 I CB 0.142 37.874 38.000 -0.446 0.000 1.184 268 I HN 0.496 nan 8.210 nan 0.000 0.451 269 H N 1.153 119.917 119.070 -0.510 0.000 2.457 269 H HA -0.152 4.404 4.556 -0.000 0.000 0.297 269 H C 1.308 176.498 175.328 -0.230 0.000 1.092 269 H CA 1.169 56.949 56.048 -0.448 0.000 1.309 269 H CB -0.185 29.208 29.762 -0.615 0.000 1.382 269 H HN 0.312 nan 8.280 nan 0.000 0.535 270 K N 0.521 120.467 120.400 -0.757 0.000 2.057 270 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 270 K C 2.648 179.110 176.600 -0.231 0.000 1.049 270 K CA 1.106 57.111 56.287 -0.469 0.000 0.931 270 K CB 0.069 32.329 32.500 -0.400 0.000 0.714 270 K HN 0.219 nan 8.250 nan 0.000 0.440 271 L N 0.914 121.998 121.223 -0.230 0.000 2.093 271 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 271 L C 1.037 177.853 176.870 -0.091 0.000 1.085 271 L CA 0.367 55.123 54.840 -0.139 0.000 0.755 271 L CB 0.149 42.082 42.059 -0.210 0.000 0.904 271 L HN 0.030 nan 8.230 nan 0.000 0.435 272 V N 0.155 119.962 119.914 -0.178 0.000 2.465 272 V HA 0.193 4.313 4.120 -0.000 0.000 0.279 272 V C -0.195 175.890 176.094 -0.014 0.000 1.045 272 V CA -0.681 61.577 62.300 -0.070 0.000 0.938 272 V CB 1.460 33.193 31.823 -0.151 0.000 0.986 272 V HN 0.174 nan 8.190 nan 0.000 0.467 273 Q N 4.813 124.631 119.800 0.029 0.000 2.296 273 Q HA 0.510 4.849 4.340 -0.000 0.000 0.257 273 Q C -0.125 175.863 176.000 -0.021 0.000 0.942 273 Q CA 0.226 56.032 55.803 0.005 0.000 0.939 273 Q CB 1.260 30.004 28.738 0.009 0.000 1.198 273 Q HN 1.102 nan 8.270 nan 0.000 0.429 274 S N 1.683 117.375 115.700 -0.013 0.000 2.704 274 S HA 0.871 5.340 4.470 -0.000 0.000 0.305 274 S C 0.350 174.939 174.600 -0.019 0.000 1.107 274 S CA -0.552 57.639 58.200 -0.015 0.000 0.993 274 S CB 1.223 64.428 63.200 0.009 0.000 1.110 274 S HN 0.726 nan 8.310 nan 0.000 0.534 275 G N -0.392 108.398 108.800 -0.017 0.000 2.630 275 G HA2 0.409 4.368 3.960 -0.000 0.000 0.236 275 G HA3 0.409 4.368 3.960 -0.000 0.000 0.236 275 G C 0.502 175.400 174.900 -0.004 0.000 1.248 275 G CA 0.060 45.152 45.100 -0.014 0.000 0.844 275 G HN 1.106 nan 8.290 nan 0.000 0.588 276 I N -2.447 118.121 120.570 -0.003 0.000 3.814 276 I HA 0.410 4.579 4.170 -0.000 0.000 0.264 276 I C 0.851 176.968 176.117 0.001 0.000 1.145 276 I CA -0.368 60.933 61.300 0.001 0.000 1.375 276 I CB 0.061 38.063 38.000 0.004 0.000 1.638 276 I HN 0.203 nan 8.210 nan 0.000 0.432 277 K N 1.952 122.352 120.400 0.000 0.000 2.179 277 K HA 0.384 4.704 4.320 -0.000 0.000 0.238 277 K C 1.123 177.721 176.600 -0.002 0.000 1.033 277 K CA 0.179 56.465 56.287 -0.000 0.000 0.926 277 K CB 0.669 33.169 32.500 0.000 0.000 1.151 277 K HN 0.210 nan 8.250 nan 0.000 0.492 278 G N 0.551 109.348 108.800 -0.004 0.000 2.739 278 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.216 278 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.216 278 G C 0.840 175.736 174.900 -0.008 0.000 1.298 278 G CA 1.061 46.156 45.100 -0.009 0.000 0.804 278 G HN 0.645 nan 8.290 nan 0.000 0.623 279 G N 0.062 108.858 108.800 -0.006 0.000 3.709 279 G HA2 0.374 4.334 3.960 -0.000 0.000 0.272 279 G HA3 0.374 4.334 3.960 -0.000 0.000 0.272 279 G C -0.725 174.182 174.900 0.012 0.000 1.259 279 G CA -0.055 45.046 45.100 0.002 0.000 1.512 279 G HN 0.338 nan 8.290 nan 0.000 0.625 280 D N 0.105 120.510 120.400 0.008 0.000 2.412 280 D HA 0.182 4.822 4.640 -0.000 0.000 0.224 280 D C 0.892 177.194 176.300 0.003 0.000 1.093 280 D CA -0.472 53.532 54.000 0.007 0.000 0.850 280 D CB 0.897 41.696 40.800 -0.002 0.000 1.046 280 D HN 0.277 nan 8.370 nan 0.000 0.507 281 E N 2.361 122.570 120.200 0.015 0.000 2.416 281 E HA 0.019 4.369 4.350 -0.000 0.000 0.189 281 E C 1.290 177.883 176.600 -0.013 0.000 1.091 281 E CA -0.045 56.366 56.400 0.020 0.000 0.889 281 E CB 0.350 30.084 29.700 0.057 0.000 1.015 281 E HN 0.321 nan 8.360 nan 0.000 0.479 282 R N 0.426 120.891 120.500 -0.059 0.000 2.280 282 R HA -0.013 4.327 4.340 -0.000 0.000 0.207 282 R C 1.336 177.586 176.300 -0.083 0.000 1.043 282 R CA 0.427 56.437 56.100 -0.150 0.000 1.006 282 R CB 0.054 30.233 30.300 -0.202 0.000 0.885 282 R HN 0.157 nan 8.270 nan 0.000 0.467 283 G N 0.510 109.298 108.800 -0.019 0.000 2.529 283 G HA2 0.023 3.983 3.960 -0.000 0.000 0.234 283 G HA3 0.023 3.983 3.960 -0.000 0.000 0.234 283 G C -0.544 174.389 174.900 0.056 0.000 1.527 283 G CA -0.568 44.540 45.100 0.013 0.000 1.062 283 G HN 0.181 nan 8.290 nan 0.000 0.558 284 L N -0.272 120.985 121.223 0.056 0.000 2.426 284 L HA 0.382 4.722 4.340 -0.000 0.000 0.271 284 L C 0.735 177.654 176.870 0.081 0.000 1.169 284 L CA 0.339 55.232 54.840 0.088 0.000 0.836 284 L CB 0.755 42.840 42.059 0.043 0.000 1.112 284 L HN 0.431 nan 8.230 nan 0.000 0.465 285 L N 2.102 123.382 121.223 0.095 0.000 2.600 285 L HA 0.387 4.727 4.340 -0.000 0.000 0.213 285 L C 0.542 177.448 176.870 0.060 0.000 1.045 285 L CA 0.232 55.115 54.840 0.071 0.000 0.863 285 L CB 0.303 42.404 42.059 0.070 0.000 1.189 285 L HN 0.702 nan 8.230 nan 0.000 0.484 286 S N -0.462 115.273 115.700 0.058 0.000 2.567 286 S HA 0.586 5.055 4.470 -0.000 0.000 0.270 286 S C -1.919 172.692 174.600 0.018 0.000 1.152 286 S CA -0.498 57.725 58.200 0.038 0.000 0.835 286 S CB 1.760 64.977 63.200 0.028 0.000 1.115 286 S HN 0.075 nan 8.310 nan 0.000 0.459 287 L N 2.487 123.703 121.223 -0.012 0.000 2.381 287 L HA 0.920 5.260 4.340 -0.000 0.000 0.268 287 L C -0.865 175.945 176.870 -0.100 0.000 0.997 287 L CA -0.594 54.186 54.840 -0.099 0.000 0.818 287 L CB 1.814 43.778 42.059 -0.158 0.000 1.310 287 L HN 0.921 nan 8.230 nan 0.000 0.416 288 A N 3.630 126.375 122.820 -0.126 0.000 2.427 288 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 288 A C -1.592 176.015 177.584 0.038 0.000 1.036 288 A CA -0.382 51.681 52.037 0.043 0.000 0.701 288 A CB 1.074 20.165 19.000 0.151 0.000 1.250 288 A HN 0.512 nan 8.150 nan 0.000 0.412 289 F N 2.129 122.153 119.950 0.124 0.000 2.399 289 F HA 0.315 4.842 4.527 -0.000 0.000 0.334 289 F C 1.215 177.038 175.800 0.038 0.000 1.097 289 F CA 0.007 58.020 58.000 0.021 0.000 1.076 289 F CB 1.020 39.828 39.000 -0.321 0.000 1.162 289 F HN 0.657 nan 8.300 nan 0.000 0.495 290 H N 4.757 123.944 119.070 0.194 0.000 2.928 290 H HA 0.036 4.591 4.556 -0.000 0.000 0.338 290 H C -1.779 173.387 175.328 -0.269 0.000 1.047 290 H CA -1.118 54.769 56.048 -0.269 0.000 1.435 290 H CB 1.467 31.309 29.762 0.134 0.000 1.428 290 H HN 0.330 nan 8.280 nan 0.000 0.590 291 P HA -0.119 nan 4.420 nan 0.000 0.218 291 P C 0.572 177.884 177.300 0.020 0.000 1.146 291 P CA 1.219 64.118 63.100 -0.336 0.000 0.813 291 P CB 0.290 31.722 31.700 -0.447 0.000 0.778 292 N N -1.456 117.457 118.700 0.356 0.000 2.546 292 N HA 0.032 4.772 4.740 -0.000 0.000 0.286 292 N C 0.613 176.271 175.510 0.247 0.000 1.259 292 N CA -0.257 52.970 53.050 0.295 0.000 0.939 292 N CB -0.137 38.495 38.487 0.242 0.000 1.243 292 N HN 0.125 nan 8.380 nan 0.000 0.511 293 Y N 1.391 121.780 120.300 0.148 0.000 2.274 293 Y HA -0.133 4.416 4.550 -0.000 0.000 0.290 293 Y C 2.296 178.234 175.900 0.063 0.000 1.145 293 Y CA 1.642 59.813 58.100 0.119 0.000 1.203 293 Y CB 0.243 38.786 38.460 0.137 0.000 0.984 293 Y HN 0.009 nan 8.280 nan 0.000 0.533 294 K N 0.410 120.839 120.400 0.048 0.000 2.280 294 K HA -0.209 4.111 4.320 -0.000 0.000 0.202 294 K C 2.118 178.657 176.600 -0.103 0.000 1.047 294 K CA 1.534 57.797 56.287 -0.040 0.000 0.942 294 K CB -0.025 32.500 32.500 0.042 0.000 0.739 294 K HN 0.363 nan 8.250 nan 0.000 0.457 295 K N 0.034 120.388 120.400 -0.077 0.000 2.214 295 K HA -0.048 4.272 4.320 -0.000 0.000 0.210 295 K C 1.543 178.078 176.600 -0.107 0.000 1.036 295 K CA 0.930 57.174 56.287 -0.071 0.000 0.958 295 K CB 0.005 32.490 32.500 -0.024 0.000 0.973 295 K HN 0.152 nan 8.250 nan 0.000 0.466 296 N N -0.242 118.395 118.700 -0.106 0.000 2.424 296 N HA 0.026 4.765 4.740 -0.000 0.000 0.178 296 N C 0.836 176.270 175.510 -0.127 0.000 1.060 296 N CA 1.065 54.051 53.050 -0.107 0.000 0.901 296 N CB 0.059 38.467 38.487 -0.131 0.000 0.979 296 N HN 0.403 nan 8.380 nan 0.000 0.451 297 G N 0.063 108.713 108.800 -0.249 0.000 2.246 297 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.273 297 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.273 297 G C -0.641 174.308 174.900 0.082 0.000 1.055 297 G CA 0.188 45.057 45.100 -0.384 0.000 0.851 297 G HN 0.457 nan 8.290 nan 0.000 0.500 298 K N -0.205 120.340 120.400 0.242 0.000 2.213 298 K HA 0.583 4.902 4.320 -0.000 0.000 0.270 298 K C 0.006 176.721 176.600 0.192 0.000 1.002 298 K CA -0.734 55.646 56.287 0.155 0.000 0.868 298 K CB 1.516 34.051 32.500 0.058 0.000 1.093 298 K HN 0.120 nan 8.250 nan 0.000 0.454 299 L N 2.267 123.428 121.223 -0.103 0.000 2.332 299 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 299 L C -0.614 175.845 176.870 -0.685 0.000 1.016 299 L CA -0.872 53.798 54.840 -0.284 0.000 0.809 299 L CB -0.033 41.852 42.059 -0.291 0.000 1.280 299 L HN 0.398 nan 8.230 nan 0.000 0.447 300 Y N -0.328 119.919 120.300 -0.088 0.000 2.442 300 Y HA 0.754 5.304 4.550 -0.000 0.000 0.344 300 Y C -0.458 175.377 175.900 -0.108 0.000 0.976 300 Y CA -0.893 57.139 58.100 -0.113 0.000 1.040 300 Y CB 2.368 40.749 38.460 -0.131 0.000 1.228 300 Y HN 0.265 nan 8.280 nan 0.000 0.451 301 V N 2.810 122.765 119.914 0.069 0.000 2.760 301 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 301 V C -1.106 175.054 176.094 0.110 0.000 1.077 301 V CA -0.729 61.630 62.300 0.098 0.000 0.910 301 V CB 2.395 34.314 31.823 0.161 0.000 1.008 301 V HN 0.821 nan 8.190 nan 0.000 0.424 302 S N 5.672 121.427 115.700 0.092 0.000 2.478 302 S HA 0.887 5.357 4.470 -0.000 0.000 0.312 302 S C -1.032 173.647 174.600 0.132 0.000 1.094 302 S CA -0.593 57.628 58.200 0.035 0.000 1.081 302 S CB 1.440 64.639 63.200 -0.001 0.000 1.007 302 S HN 1.017 nan 8.310 nan 0.000 0.475 303 Y N -1.366 118.951 120.300 0.028 0.000 2.638 303 Y HA 0.762 5.311 4.550 -0.000 0.000 0.335 303 Y C -0.800 175.120 175.900 0.033 0.000 1.155 303 Y CA -1.169 56.945 58.100 0.022 0.000 1.046 303 Y CB 0.811 39.279 38.460 0.013 0.000 1.303 303 Y HN 0.448 nan 8.280 nan 0.000 0.460 304 T N 2.327 117.021 114.554 0.234 0.000 2.744 304 T HA 0.499 4.849 4.350 -0.000 0.000 0.291 304 T C -0.581 174.256 174.700 0.228 0.000 0.957 304 T CA -0.151 62.036 62.100 0.144 0.000 1.002 304 T CB 0.830 69.674 68.868 -0.039 0.000 0.919 304 T HN 0.830 nan 8.240 nan 0.000 0.468 305 T N 3.196 117.865 114.554 0.192 0.000 2.916 305 T HA 0.453 4.803 4.350 -0.000 0.000 0.292 305 T C -0.829 173.953 174.700 0.136 0.000 1.064 305 T CA -0.892 61.328 62.100 0.201 0.000 1.011 305 T CB 1.020 70.063 68.868 0.292 0.000 1.152 305 T HN 0.345 nan 8.240 nan 0.000 0.510 306 N N 3.240 122.013 118.700 0.123 0.000 2.462 306 N HA 0.222 4.962 4.740 -0.000 0.000 0.242 306 N C 0.690 176.278 175.510 0.130 0.000 1.010 306 N CA 0.065 53.191 53.050 0.126 0.000 0.939 306 N CB 1.083 39.631 38.487 0.102 0.000 1.127 306 N HN 0.804 nan 8.380 nan 0.000 0.509 307 Q N 2.587 122.470 119.800 0.140 0.000 2.049 307 Q HA -0.380 3.960 4.340 -0.000 0.000 0.174 307 Q C -0.749 175.360 176.000 0.182 0.000 2.917 307 Q CA 2.542 58.464 55.803 0.198 0.000 0.245 307 Q CB -1.168 27.752 28.738 0.303 0.000 0.250 307 Q HN 0.806 nan 8.270 nan 0.000 0.396 308 E N 1.331 121.618 120.200 0.145 0.000 2.068 308 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 308 E C -0.320 176.363 176.600 0.138 0.000 1.358 308 E CA 1.507 57.984 56.400 0.128 0.000 0.696 308 E CB -1.932 27.839 29.700 0.118 0.000 1.065 308 E HN 0.597 nan 8.360 nan 0.000 0.327 309 R N -1.958 118.630 120.500 0.147 0.000 3.251 309 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 309 R C -0.433 175.963 176.300 0.161 0.000 0.949 309 R CA 1.125 57.308 56.100 0.139 0.000 0.645 309 R CB -1.517 28.832 30.300 0.083 0.000 1.065 309 R HN 0.656 nan 8.270 nan 0.000 0.452 310 W N 0.969 122.267 121.300 -0.004 0.000 2.585 310 W HA 0.304 4.964 4.660 -0.000 0.000 0.337 310 W C 0.168 176.678 176.519 -0.014 0.000 1.226 310 W CA 0.124 57.427 57.345 -0.070 0.000 1.463 310 W CB 0.210 29.517 29.460 -0.256 0.000 1.458 310 W HN 0.342 nan 8.180 nan 0.000 0.458 311 A N 5.788 128.534 122.820 -0.123 0.000 2.387 311 A HA 0.105 4.425 4.320 -0.000 0.000 0.234 311 A C 1.537 178.993 177.584 -0.213 0.000 1.253 311 A CA -0.056 51.935 52.037 -0.076 0.000 0.894 311 A CB -0.138 18.825 19.000 -0.061 0.000 0.963 311 A HN 0.657 nan 8.150 nan 0.000 0.508 312 I N -0.612 119.592 120.570 -0.611 0.000 2.546 312 I HA 0.155 4.325 4.170 -0.000 0.000 0.255 312 I C 1.368 177.371 176.117 -0.190 0.000 1.163 312 I CA 1.110 62.048 61.300 -0.604 0.000 1.457 312 I CB -0.054 37.225 38.000 -1.203 0.000 1.092 312 I HN 0.405 nan 8.210 nan 0.000 0.434 313 G N 0.155 109.021 108.800 0.111 0.000 2.315 313 G HA2 0.237 4.197 3.960 -0.000 0.000 0.294 313 G HA3 0.237 4.197 3.960 -0.000 0.000 0.294 313 G C -3.060 172.104 174.900 0.439 0.000 1.300 313 G CA -0.780 44.480 45.100 0.267 0.000 0.843 313 G HN -0.263 nan 8.290 nan 0.000 0.527 314 P HA 0.425 nan 4.420 nan 0.000 0.271 314 P C -0.822 176.597 177.300 0.200 0.000 1.218 314 P CA 0.469 63.680 63.100 0.186 0.000 0.780 314 P CB 0.737 32.478 31.700 0.067 0.000 0.901 315 H N -1.918 117.110 119.070 -0.071 0.000 3.005 315 H HA 0.281 4.837 4.556 -0.000 0.000 0.311 315 H C -0.426 174.806 175.328 -0.160 0.000 1.366 315 H CA -0.692 55.239 56.048 -0.196 0.000 1.210 315 H CB -0.063 29.483 29.762 -0.360 0.000 1.894 315 H HN 0.267 nan 8.280 nan 0.000 0.520 316 D N -0.527 119.743 120.400 -0.218 0.000 2.269 316 D HA 0.053 4.692 4.640 -0.000 0.000 0.220 316 D C 0.259 176.587 176.300 0.046 0.000 0.962 316 D CA 1.766 55.690 54.000 -0.127 0.000 0.884 316 D CB 0.461 41.264 40.800 0.006 0.000 1.023 316 D HN 0.744 nan 8.370 nan 0.000 0.484 317 H N -2.055 117.030 119.070 0.026 0.000 2.933 317 H HA 0.501 5.057 4.556 -0.000 0.000 0.310 317 H C -1.029 174.232 175.328 -0.112 0.000 1.351 317 H CA -1.218 54.855 56.048 0.043 0.000 1.137 317 H CB 0.871 30.633 29.762 -0.001 0.000 1.853 317 H HN -0.011 nan 8.280 nan 0.000 0.539 318 I N -0.266 120.215 120.570 -0.148 0.000 2.499 318 I HA 0.436 4.605 4.170 -0.000 0.000 0.288 318 I C -1.347 174.701 176.117 -0.115 0.000 1.048 318 I CA -1.207 59.880 61.300 -0.356 0.000 1.062 318 I CB 2.043 39.591 38.000 -0.754 0.000 1.238 318 I HN 0.657 nan 8.210 nan 0.000 0.426 319 L N 6.565 127.728 121.223 -0.100 0.000 2.361 319 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 319 L C -0.232 176.554 176.870 -0.139 0.000 1.113 319 L CA -0.069 54.740 54.840 -0.052 0.000 0.849 319 L CB 0.241 42.302 42.059 0.004 0.000 1.155 319 L HN 0.753 nan 8.230 nan 0.000 0.452 320 R N 3.714 124.046 120.500 -0.280 0.000 2.460 320 R HA 0.592 4.932 4.340 -0.000 0.000 0.303 320 R C -1.259 174.878 176.300 -0.273 0.000 0.968 320 R CA -0.800 55.104 56.100 -0.327 0.000 0.889 320 R CB 2.198 32.132 30.300 -0.611 0.000 1.123 320 R HN 0.432 nan 8.270 nan 0.000 0.455 321 V N 3.898 123.736 119.914 -0.126 0.000 2.384 321 V HA 0.424 4.544 4.120 -0.000 0.000 0.287 321 V C -0.395 175.661 176.094 -0.063 0.000 1.020 321 V CA -0.647 61.602 62.300 -0.085 0.000 0.850 321 V CB 1.679 33.466 31.823 -0.061 0.000 0.987 321 V HN 0.438 nan 8.190 nan 0.000 0.436 322 V N 3.775 123.635 119.914 -0.090 0.000 2.760 322 V HA 0.415 4.535 4.120 -0.000 0.000 0.309 322 V C -0.179 175.763 176.094 -0.253 0.000 1.077 322 V CA -0.740 61.483 62.300 -0.128 0.000 0.910 322 V CB 2.170 33.977 31.823 -0.026 0.000 1.008 322 V HN 0.920 nan 8.190 nan 0.000 0.424 323 E N 2.629 122.554 120.200 -0.457 0.000 2.259 323 E HA 0.429 4.778 4.350 -0.000 0.000 0.281 323 E C -1.712 174.602 176.600 -0.477 0.000 1.027 323 E CA -0.201 55.853 56.400 -0.576 0.000 0.838 323 E CB 0.949 30.340 29.700 -0.514 0.000 1.066 323 E HN 0.592 nan 8.360 nan 0.000 0.401 324 Y N 0.953 121.058 120.300 -0.326 0.000 2.621 324 Y HA 0.387 4.937 4.550 -0.000 0.000 0.334 324 Y C -0.011 175.797 175.900 -0.153 0.000 1.074 324 Y CA -0.527 57.461 58.100 -0.186 0.000 1.149 324 Y CB 2.474 40.838 38.460 -0.160 0.000 1.302 324 Y HN 0.341 nan 8.280 nan 0.000 0.501 325 T N 1.595 116.230 114.554 0.134 0.000 2.886 325 T HA 0.440 4.789 4.350 -0.000 0.000 0.292 325 T C -0.948 173.810 174.700 0.096 0.000 1.012 325 T CA -0.907 61.247 62.100 0.090 0.000 0.982 325 T CB 1.014 69.914 68.868 0.052 0.000 1.018 325 T HN 0.543 nan 8.240 nan 0.000 0.451 326 V N 1.337 121.331 119.914 0.133 0.000 2.901 326 V HA 0.319 4.438 4.120 -0.000 0.000 0.307 326 V C 1.062 177.188 176.094 0.053 0.000 1.084 326 V CA -0.761 61.613 62.300 0.122 0.000 1.184 326 V CB 0.409 32.353 31.823 0.203 0.000 0.941 326 V HN 0.986 nan 8.190 nan 0.000 0.493 327 S N 3.686 119.409 115.700 0.039 0.000 2.546 327 S HA 0.058 4.528 4.470 -0.000 0.000 0.290 327 S C 1.435 176.042 174.600 0.013 0.000 1.290 327 S CA 0.136 58.350 58.200 0.023 0.000 1.069 327 S CB 0.213 63.427 63.200 0.023 0.000 0.846 327 S HN 0.952 nan 8.310 nan 0.000 0.495 328 R N 3.936 124.435 120.500 -0.002 0.000 2.235 328 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 328 R C 1.405 177.695 176.300 -0.016 0.000 1.059 328 R CA 0.923 57.013 56.100 -0.018 0.000 0.997 328 R CB -0.214 30.071 30.300 -0.026 0.000 0.884 328 R HN 0.572 nan 8.270 nan 0.000 0.462 329 K N 0.389 120.785 120.400 -0.007 0.000 2.211 329 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 329 K C 0.196 176.796 176.600 -0.000 0.000 1.052 329 K CA 0.493 56.776 56.287 -0.006 0.000 0.973 329 K CB 0.169 32.668 32.500 -0.003 0.000 0.766 329 K HN 0.014 nan 8.250 nan 0.000 0.466 330 N N 0.173 118.879 118.700 0.011 0.000 2.533 330 N HA 0.123 4.862 4.740 -0.000 0.000 0.289 330 N C -2.581 172.949 175.510 0.033 0.000 1.103 330 N CA -2.064 51.000 53.050 0.024 0.000 0.877 330 N CB 1.699 40.215 38.487 0.048 0.000 1.419 330 N HN -0.241 nan 8.380 nan 0.000 0.517 331 P HA 0.012 nan 4.420 nan 0.000 0.242 331 P C -0.287 177.013 177.300 0.000 0.000 1.197 331 P CA 0.852 63.913 63.100 -0.065 0.000 0.765 331 P CB -0.052 31.520 31.700 -0.214 0.000 0.936 332 H N -1.599 117.637 119.070 0.276 0.000 2.528 332 H HA 0.391 4.947 4.556 -0.000 0.000 0.282 332 H C 0.350 175.955 175.328 0.463 0.000 1.097 332 H CA -0.179 56.098 56.048 0.381 0.000 1.121 332 H CB 0.652 30.512 29.762 0.164 0.000 1.590 332 H HN 0.102 nan 8.280 nan 0.000 0.553 333 Q N 1.247 121.294 119.800 0.413 0.000 2.352 333 Q HA 0.290 4.629 4.340 -0.000 0.000 0.270 333 Q C -1.301 174.644 176.000 -0.092 0.000 1.006 333 Q CA -0.907 54.971 55.803 0.125 0.000 0.880 333 Q CB 2.774 31.569 28.738 0.095 0.000 1.392 333 Q HN 0.209 nan 8.270 nan 0.000 0.401 334 V N 0.618 120.299 119.914 -0.389 0.000 2.607 334 V HA 0.472 4.591 4.120 -0.000 0.000 0.289 334 V C -0.517 175.499 176.094 -0.132 0.000 1.053 334 V CA -0.271 61.847 62.300 -0.303 0.000 0.996 334 V CB 1.652 33.175 31.823 -0.500 0.000 0.995 334 V HN 0.853 nan 8.190 nan 0.000 0.476 335 D N 3.735 124.121 120.400 -0.023 0.000 2.352 335 D HA 0.249 4.889 4.640 -0.000 0.000 0.245 335 D C 1.067 177.425 176.300 0.095 0.000 1.224 335 D CA 0.017 54.031 54.000 0.024 0.000 0.879 335 D CB 0.734 41.556 40.800 0.036 0.000 1.057 335 D HN 0.640 nan 8.370 nan 0.000 0.491 336 L N 3.510 124.775 121.223 0.070 0.000 2.450 336 L HA -0.091 4.248 4.340 -0.000 0.000 0.224 336 L C 2.099 179.093 176.870 0.207 0.000 1.149 336 L CA 0.648 55.596 54.840 0.181 0.000 0.816 336 L CB -0.317 41.778 42.059 0.060 0.000 0.932 336 L HN 0.427 nan 8.230 nan 0.000 0.449 337 R N -0.299 120.267 120.500 0.109 0.000 2.276 337 R HA -0.046 4.294 4.340 -0.000 0.000 0.203 337 R C 1.869 178.195 176.300 0.043 0.000 1.017 337 R CA 1.410 57.549 56.100 0.066 0.000 1.010 337 R CB -0.503 29.823 30.300 0.043 0.000 0.900 337 R HN 0.426 nan 8.270 nan 0.000 0.469 338 T N -1.740 112.849 114.554 0.057 0.000 3.169 338 T HA 0.300 4.649 4.350 -0.000 0.000 0.250 338 T C 0.816 175.421 174.700 -0.158 0.000 1.111 338 T CA -0.149 61.951 62.100 0.001 0.000 1.010 338 T CB 0.188 69.083 68.868 0.046 0.000 0.984 338 T HN 0.151 nan 8.240 nan 0.000 0.537 339 A N 2.293 124.928 122.820 -0.308 0.000 2.524 339 A HA 0.460 4.780 4.320 -0.000 0.000 0.250 339 A C 0.370 177.764 177.584 -0.317 0.000 1.078 339 A CA -0.364 51.279 52.037 -0.656 0.000 0.761 339 A CB 0.034 18.653 19.000 -0.634 0.000 1.012 339 A HN 0.581 nan 8.150 nan 0.000 0.500 340 R N 2.734 123.070 120.500 -0.273 0.000 2.451 340 R HA 0.400 4.739 4.340 -0.000 0.000 0.307 340 R C -1.168 175.175 176.300 0.072 0.000 0.965 340 R CA -0.764 55.283 56.100 -0.088 0.000 0.865 340 R CB 1.662 31.940 30.300 -0.038 0.000 1.174 340 R HN 0.487 nan 8.270 nan 0.000 0.455 341 V N 4.141 124.102 119.914 0.079 0.000 2.655 341 V HA 0.073 4.193 4.120 -0.000 0.000 0.300 341 V C 0.829 177.160 176.094 0.395 0.000 1.044 341 V CA 0.750 63.147 62.300 0.162 0.000 1.095 341 V CB 0.345 32.221 31.823 0.088 0.000 0.952 341 V HN 0.763 nan 8.190 nan 0.000 0.485 342 F N 2.603 122.585 119.950 0.054 0.000 2.532 342 F HA 0.416 4.943 4.527 -0.000 0.000 0.278 342 F C 0.572 176.477 175.800 0.175 0.000 0.975 342 F CA -0.118 57.976 58.000 0.157 0.000 1.292 342 F CB 0.618 39.693 39.000 0.124 0.000 1.112 342 F HN 0.255 nan 8.300 nan 0.000 0.703 343 L N 0.305 121.692 121.223 0.274 0.000 2.388 343 L HA 0.441 4.781 4.340 -0.000 0.000 0.264 343 L C -1.200 175.748 176.870 0.131 0.000 0.998 343 L CA -0.602 54.342 54.840 0.173 0.000 0.817 343 L CB 2.407 44.487 42.059 0.035 0.000 1.338 343 L HN -0.104 nan 8.230 nan 0.000 0.414 344 E N 2.090 122.399 120.200 0.182 0.000 2.460 344 E HA 0.312 4.662 4.350 -0.000 0.000 0.249 344 E C -1.469 175.221 176.600 0.148 0.000 0.962 344 E CA -0.382 56.105 56.400 0.144 0.000 0.787 344 E CB 2.399 32.268 29.700 0.282 0.000 1.341 344 E HN 0.209 nan 8.360 nan 0.000 0.407 345 V N 2.390 122.325 119.914 0.036 0.000 2.334 345 V HA 0.347 4.467 4.120 -0.000 0.000 0.267 345 V C 0.620 176.611 176.094 -0.171 0.000 1.040 345 V CA -0.746 61.572 62.300 0.029 0.000 0.866 345 V CB 0.842 32.709 31.823 0.072 0.000 1.019 345 V HN 0.715 nan 8.190 nan 0.000 0.468 346 A N 4.335 127.028 122.820 -0.212 0.000 2.540 346 A HA 0.393 4.712 4.320 -0.000 0.000 0.239 346 A C 0.156 177.566 177.584 -0.290 0.000 1.061 346 A CA 0.280 52.085 52.037 -0.387 0.000 0.758 346 A CB 0.106 19.009 19.000 -0.161 0.000 0.991 346 A HN 0.849 nan 8.150 nan 0.000 0.502 347 E N 1.246 121.199 120.200 -0.411 0.000 2.256 347 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 347 E C 0.104 176.453 176.600 -0.418 0.000 0.877 347 E CA -0.399 55.732 56.400 -0.449 0.000 0.757 347 E CB 1.415 30.625 29.700 -0.817 0.000 1.183 347 E HN 0.481 nan 8.360 nan 0.000 0.418 348 L N 2.897 123.907 121.223 -0.355 0.000 2.416 348 L HA 0.252 4.591 4.340 -0.000 0.000 0.216 348 L C 0.593 177.079 176.870 -0.641 0.000 1.098 348 L CA 0.344 54.884 54.840 -0.500 0.000 0.840 348 L CB 0.026 41.717 42.059 -0.613 0.000 0.981 348 L HN 0.468 nan 8.230 nan 0.000 0.462 349 H N -1.115 117.936 119.070 -0.031 0.000 2.949 349 H HA 0.469 5.025 4.556 -0.000 0.000 0.310 349 H C -0.039 175.392 175.328 0.172 0.000 1.405 349 H CA -0.758 55.314 56.048 0.040 0.000 1.253 349 H CB 1.331 31.090 29.762 -0.006 0.000 1.932 349 H HN -0.156 nan 8.280 nan 0.000 0.602 350 R N -0.034 120.633 120.500 0.278 0.000 2.596 350 R HA 0.301 4.640 4.340 -0.000 0.000 0.369 350 R C -0.226 176.156 176.300 0.137 0.000 1.042 350 R CA -0.028 56.193 56.100 0.201 0.000 1.120 350 R CB 0.853 31.215 30.300 0.103 0.000 1.353 350 R HN 0.271 nan 8.270 nan 0.000 0.564 351 K N -0.605 119.883 120.400 0.146 0.000 2.480 351 K HA 0.343 4.663 4.320 -0.000 0.000 0.258 351 K C -0.767 175.981 176.600 0.246 0.000 0.990 351 K CA -1.076 55.300 56.287 0.147 0.000 0.857 351 K CB 1.642 34.175 32.500 0.056 0.000 1.384 351 K HN 0.005 nan 8.250 nan 0.000 0.446 352 H N -0.115 118.998 119.070 0.071 0.000 2.936 352 H HA -0.148 4.408 4.556 -0.000 0.000 0.276 352 H C 0.587 175.964 175.328 0.081 0.000 1.216 352 H CA 0.245 56.338 56.048 0.075 0.000 1.132 352 H CB -1.517 28.294 29.762 0.082 0.000 1.303 352 H HN 0.418 nan 8.280 nan 0.000 0.370 353 L N -0.834 120.503 121.223 0.188 0.000 1.973 353 L HA 0.195 4.535 4.340 -0.000 0.000 0.208 353 L C 2.228 179.162 176.870 0.106 0.000 1.073 353 L CA 2.418 57.348 54.840 0.150 0.000 0.746 353 L CB -0.935 41.214 42.059 0.150 0.000 0.891 353 L HN 0.788 nan 8.230 nan 0.000 0.433 354 G N -2.021 106.829 108.800 0.084 0.000 2.503 354 G HA2 0.182 4.142 3.960 -0.000 0.000 0.235 354 G HA3 0.182 4.142 3.960 -0.000 0.000 0.235 354 G C 0.694 175.628 174.900 0.056 0.000 1.179 354 G CA -0.039 45.099 45.100 0.063 0.000 0.944 354 G HN 1.307 nan 8.290 nan 0.000 0.580 355 G N -1.006 107.820 108.800 0.043 0.000 2.148 355 G HA2 0.008 3.968 3.960 -0.000 0.000 0.203 355 G HA3 0.008 3.968 3.960 -0.000 0.000 0.203 355 G C 0.372 175.284 174.900 0.021 0.000 0.993 355 G CA 1.385 46.501 45.100 0.027 0.000 0.661 355 G HN 1.540 nan 8.290 nan 0.000 0.518 356 Q N 0.276 120.093 119.800 0.029 0.000 2.274 356 Q HA 0.491 4.831 4.340 -0.000 0.000 0.280 356 Q C 0.060 176.060 176.000 -0.001 0.000 1.047 356 Q CA 0.117 55.936 55.803 0.026 0.000 0.907 356 Q CB 0.215 28.979 28.738 0.042 0.000 1.171 356 Q HN 0.498 nan 8.270 nan 0.000 0.381 357 L N 6.235 127.449 121.223 -0.015 0.000 2.322 357 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 357 L C -0.743 176.094 176.870 -0.054 0.000 1.014 357 L CA -0.934 53.867 54.840 -0.064 0.000 0.815 357 L CB 1.156 43.166 42.059 -0.082 0.000 1.247 357 L HN 0.621 nan 8.230 nan 0.000 0.421 358 L N -0.624 120.543 121.223 -0.093 0.000 2.465 358 L HA 0.672 5.012 4.340 -0.000 0.000 0.257 358 L C -1.404 175.397 176.870 -0.115 0.000 0.988 358 L CA -0.545 54.264 54.840 -0.051 0.000 0.827 358 L CB 1.868 43.900 42.059 -0.044 0.000 1.397 358 L HN 0.187 nan 8.230 nan 0.000 0.410 359 F N 0.881 120.837 119.950 0.010 0.000 2.415 359 F HA 0.723 5.250 4.527 -0.000 0.000 0.348 359 F C 1.249 177.054 175.800 0.008 0.000 1.119 359 F CA 0.026 58.043 58.000 0.029 0.000 1.069 359 F CB 1.917 40.891 39.000 -0.044 0.000 1.124 359 F HN 0.793 nan 8.300 nan 0.000 0.472 360 G N 3.531 112.480 108.800 0.249 0.000 2.606 360 G HA2 0.231 4.191 3.960 -0.000 0.000 0.252 360 G HA3 0.231 4.191 3.960 -0.000 0.000 0.252 360 G C -1.956 172.995 174.900 0.087 0.000 1.206 360 G CA -1.121 44.038 45.100 0.100 0.000 0.861 360 G HN 0.444 nan 8.290 nan 0.000 0.561 361 P HA -0.060 nan 4.420 nan 0.000 0.222 361 P C 1.086 178.370 177.300 -0.026 0.000 1.147 361 P CA 1.400 64.509 63.100 0.016 0.000 0.790 361 P CB 0.091 31.811 31.700 0.033 0.000 0.780 362 D N -1.507 118.874 120.400 -0.032 0.000 2.263 362 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 362 D C 1.587 177.607 176.300 -0.466 0.000 0.971 362 D CA 1.261 55.138 54.000 -0.206 0.000 0.867 362 D CB -1.125 39.614 40.800 -0.101 0.000 0.929 362 D HN 0.231 nan 8.370 nan 0.000 0.492 363 G N -1.256 107.414 108.800 -0.216 0.000 2.175 363 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.244 363 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.244 363 G C 0.001 174.916 174.900 0.025 0.000 0.982 363 G CA 0.036 45.044 45.100 -0.154 0.000 0.641 363 G HN 0.257 nan 8.290 nan 0.000 0.527 364 F N -0.138 119.929 119.950 0.194 0.000 2.370 364 F HA 0.732 5.259 4.527 -0.000 0.000 0.324 364 F C 0.627 176.396 175.800 -0.052 0.000 1.116 364 F CA -1.523 56.508 58.000 0.052 0.000 1.123 364 F CB 1.005 39.935 39.000 -0.117 0.000 1.238 364 F HN 0.098 nan 8.300 nan 0.000 0.536 365 L N 2.446 123.573 121.223 -0.159 0.000 2.289 365 L HA 0.449 4.789 4.340 -0.000 0.000 0.285 365 L C -1.534 175.085 176.870 -0.419 0.000 1.049 365 L CA -0.340 54.134 54.840 -0.610 0.000 0.804 365 L CB 0.276 41.800 42.059 -0.891 0.000 1.195 365 L HN 0.366 nan 8.230 nan 0.000 0.428 366 Y N 5.314 125.385 120.300 -0.382 0.000 2.377 366 Y HA 0.620 5.170 4.550 -0.000 0.000 0.339 366 Y C -0.452 175.306 175.900 -0.236 0.000 1.011 366 Y CA -0.606 57.339 58.100 -0.259 0.000 1.093 366 Y CB 1.536 39.880 38.460 -0.193 0.000 1.201 366 Y HN 0.397 nan 8.280 nan 0.000 0.455 367 I N 4.539 125.064 120.570 -0.074 0.000 2.410 367 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 367 I C -0.702 175.408 176.117 -0.010 0.000 1.009 367 I CA -0.287 60.968 61.300 -0.075 0.000 1.111 367 I CB 1.262 39.175 38.000 -0.145 0.000 1.262 367 I HN 0.439 nan 8.210 nan 0.000 0.443 368 I N 7.184 127.766 120.570 0.019 0.000 2.282 368 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 368 I C -0.497 175.645 176.117 0.042 0.000 1.090 368 I CA -0.183 61.145 61.300 0.046 0.000 1.231 368 I CB 0.193 38.225 38.000 0.054 0.000 1.434 368 I HN 0.320 nan 8.210 nan 0.000 0.487 369 L N 5.841 127.094 121.223 0.050 0.000 2.289 369 L HA 0.527 4.867 4.340 -0.000 0.000 0.285 369 L C 1.014 177.921 176.870 0.062 0.000 1.049 369 L CA -0.398 54.478 54.840 0.060 0.000 0.804 369 L CB 1.328 43.433 42.059 0.077 0.000 1.195 369 L HN 0.565 nan 8.230 nan 0.000 0.428 370 G N 0.653 109.492 108.800 0.065 0.000 2.563 370 G HA2 0.012 3.971 3.960 -0.000 0.000 0.283 370 G HA3 0.012 3.971 3.960 -0.000 0.000 0.283 370 G C 0.460 175.409 174.900 0.082 0.000 1.309 370 G CA -0.297 44.839 45.100 0.060 0.000 1.022 370 G HN 0.658 nan 8.290 nan 0.000 0.501 371 D N -0.423 120.041 120.400 0.107 0.000 2.158 371 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 371 D C 2.327 178.719 176.300 0.152 0.000 0.995 371 D CA 2.097 56.180 54.000 0.137 0.000 0.846 371 D CB -0.392 40.601 40.800 0.321 0.000 0.941 371 D HN 0.810 nan 8.370 nan 0.000 0.456 372 G N -0.507 108.411 108.800 0.196 0.000 2.189 372 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.267 372 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.267 372 G C 0.973 175.983 174.900 0.183 0.000 0.975 372 G CA 0.691 45.886 45.100 0.159 0.000 0.644 372 G HN 0.412 nan 8.290 nan 0.000 0.537 373 M N -1.440 118.251 119.600 0.151 0.000 2.875 373 M HA -0.187 4.292 4.480 -0.000 0.000 0.178 373 M C 0.658 177.058 176.300 0.166 0.000 0.644 373 M CA 1.151 56.485 55.300 0.057 0.000 0.665 373 M CB -1.233 31.253 32.600 -0.190 0.000 2.406 373 M HN 0.357 nan 8.290 nan 0.000 0.333 374 I N 0.858 121.523 120.570 0.159 0.000 2.741 374 I HA -0.012 4.158 4.170 -0.000 0.000 0.288 374 I C 1.058 177.226 176.117 0.085 0.000 1.192 374 I CA 1.116 62.479 61.300 0.105 0.000 1.426 374 I CB 0.262 38.290 38.000 0.047 0.000 1.367 374 I HN 0.093 nan 8.210 nan 0.000 0.563 375 T N 5.713 120.313 114.554 0.076 0.000 2.867 375 T HA 0.272 4.622 4.350 -0.000 0.000 0.282 375 T C 0.920 175.643 174.700 0.038 0.000 1.000 375 T CA -0.697 61.439 62.100 0.060 0.000 1.042 375 T CB 1.068 69.969 68.868 0.055 0.000 0.973 375 T HN 0.529 nan 8.240 nan 0.000 0.465 376 L N 4.051 125.294 121.223 0.034 0.000 2.189 376 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 376 L C 1.733 178.611 176.870 0.013 0.000 1.097 376 L CA 2.043 56.894 54.840 0.017 0.000 0.764 376 L CB -0.522 41.548 42.059 0.018 0.000 0.900 376 L HN 0.758 nan 8.230 nan 0.000 0.436 377 D N -0.222 120.189 120.400 0.019 0.000 2.106 377 D HA -0.226 4.413 4.640 -0.000 0.000 0.194 377 D C 1.739 178.046 176.300 0.012 0.000 0.988 377 D CA 1.774 55.783 54.000 0.016 0.000 0.845 377 D CB -0.216 40.596 40.800 0.020 0.000 0.990 377 D HN 0.652 nan 8.370 nan 0.000 0.448 378 D N -0.322 120.090 120.400 0.019 0.000 2.263 378 D HA -0.168 4.471 4.640 -0.000 0.000 0.208 378 D C 1.972 178.274 176.300 0.003 0.000 0.971 378 D CA 0.586 54.594 54.000 0.014 0.000 0.867 378 D CB -0.524 40.289 40.800 0.021 0.000 0.929 378 D HN 0.273 nan 8.370 nan 0.000 0.492 379 M N -0.170 119.431 119.600 0.001 0.000 2.229 379 M HA -0.081 4.398 4.480 -0.000 0.000 0.264 379 M C 1.752 178.042 176.300 -0.017 0.000 1.063 379 M CA 1.339 56.632 55.300 -0.012 0.000 1.114 379 M CB 0.095 32.686 32.600 -0.016 0.000 1.387 379 M HN -0.033 nan 8.290 nan 0.000 0.420 380 E N -0.290 119.904 120.200 -0.011 0.000 2.285 380 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 380 E C 0.692 177.285 176.600 -0.011 0.000 0.997 380 E CA 0.825 57.217 56.400 -0.013 0.000 0.845 380 E CB 0.232 29.926 29.700 -0.009 0.000 0.782 380 E HN 0.594 nan 8.360 nan 0.000 0.491 381 E N -0.377 119.819 120.200 -0.006 0.000 2.548 381 E HA 0.204 4.554 4.350 -0.000 0.000 0.206 381 E C -0.280 176.319 176.600 -0.001 0.000 1.005 381 E CA -0.019 56.380 56.400 -0.003 0.000 0.951 381 E CB 0.726 30.427 29.700 0.001 0.000 1.035 381 E HN 0.054 nan 8.360 nan 0.000 0.470 382 M N 0.707 120.306 119.600 -0.002 0.000 2.446 382 M HA 0.345 4.824 4.480 -0.000 0.000 0.294 382 M C -1.402 174.900 176.300 0.003 0.000 1.158 382 M CA -0.975 54.327 55.300 0.004 0.000 0.899 382 M CB 2.361 34.966 32.600 0.008 0.000 1.687 382 M HN -0.195 nan 8.290 nan 0.000 0.455 383 D N 0.802 121.208 120.400 0.010 0.000 2.193 383 D HA 0.537 5.177 4.640 -0.000 0.000 0.249 383 D C 0.740 177.057 176.300 0.030 0.000 1.034 383 D CA 0.459 54.461 54.000 0.004 0.000 0.902 383 D CB 1.631 42.426 40.800 -0.008 0.000 1.182 383 D HN 0.920 nan 8.370 nan 0.000 0.436 384 G N 0.752 109.563 108.800 0.017 0.000 2.248 384 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.263 384 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.263 384 G C -0.502 174.484 174.900 0.143 0.000 1.082 384 G CA -0.233 44.903 45.100 0.061 0.000 0.863 384 G HN 0.335 nan 8.290 nan 0.000 0.495 385 L N 0.900 122.156 121.223 0.056 0.000 2.356 385 L HA 0.778 5.118 4.340 -0.000 0.000 0.277 385 L C 0.803 177.652 176.870 -0.035 0.000 0.996 385 L CA -0.150 54.707 54.840 0.028 0.000 0.822 385 L CB 1.840 43.898 42.059 -0.001 0.000 1.256 385 L HN 0.369 nan 8.230 nan 0.000 0.413 386 S N 2.008 117.682 115.700 -0.043 0.000 2.569 386 S HA 0.051 4.520 4.470 -0.000 0.000 0.274 386 S C 0.440 174.898 174.600 -0.236 0.000 1.353 386 S CA 0.028 58.135 58.200 -0.155 0.000 1.023 386 S CB 0.291 63.456 63.200 -0.059 0.000 0.876 386 S HN 0.728 nan 8.310 nan 0.000 0.540 387 D N 2.435 122.542 120.400 -0.488 0.000 2.440 387 D HA 0.196 4.836 4.640 -0.000 0.000 0.216 387 D C 0.435 176.554 176.300 -0.302 0.000 1.150 387 D CA 0.208 53.976 54.000 -0.386 0.000 0.832 387 D CB 0.059 40.623 40.800 -0.394 0.000 0.992 387 D HN 0.607 nan 8.370 nan 0.000 0.502 388 F N 0.812 120.764 119.950 0.003 0.000 2.656 388 F HA 0.006 4.533 4.527 -0.000 0.000 0.291 388 F C 1.583 177.390 175.800 0.012 0.000 1.122 388 F CA -0.211 57.794 58.000 0.009 0.000 1.427 388 F CB 0.090 39.096 39.000 0.011 0.000 1.125 388 F HN -0.200 nan 8.300 nan 0.000 0.583 389 T N -0.837 113.800 114.554 0.140 0.000 2.946 389 T HA 0.323 4.673 4.350 -0.000 0.000 0.311 389 T C 1.344 176.089 174.700 0.074 0.000 1.063 389 T CA 0.222 62.379 62.100 0.094 0.000 1.139 389 T CB 1.091 69.992 68.868 0.054 0.000 0.994 389 T HN 0.587 nan 8.240 nan 0.000 0.547 390 G N 1.982 110.818 108.800 0.060 0.000 2.153 390 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.252 390 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.252 390 G C 0.114 175.059 174.900 0.074 0.000 0.994 390 G CA 0.142 45.256 45.100 0.023 0.000 0.698 390 G HN 1.126 nan 8.290 nan 0.000 0.521 391 S N -1.408 114.360 115.700 0.113 0.000 2.542 391 S HA 0.681 5.151 4.470 -0.000 0.000 0.293 391 S C 0.017 174.693 174.600 0.128 0.000 1.089 391 S CA -0.650 57.642 58.200 0.152 0.000 0.961 391 S CB 2.749 66.068 63.200 0.197 0.000 1.062 391 S HN 0.668 nan 8.310 nan 0.000 0.483 392 V N 3.405 123.408 119.914 0.149 0.000 2.406 392 V HA 0.366 4.486 4.120 -0.000 0.000 0.272 392 V C -0.300 175.868 176.094 0.125 0.000 1.043 392 V CA -0.381 62.007 62.300 0.146 0.000 0.915 392 V CB 0.241 32.193 31.823 0.215 0.000 0.988 392 V HN 0.641 nan 8.190 nan 0.000 0.466 393 L N 5.378 126.604 121.223 0.005 0.000 2.331 393 L HA 0.706 5.046 4.340 -0.000 0.000 0.275 393 L C 0.093 176.795 176.870 -0.280 0.000 1.022 393 L CA -0.673 54.098 54.840 -0.115 0.000 0.812 393 L CB 1.510 43.417 42.059 -0.254 0.000 1.257 393 L HN 0.539 nan 8.230 nan 0.000 0.435 394 R N 2.953 123.240 120.500 -0.355 0.000 2.473 394 R HA 0.642 4.982 4.340 -0.000 0.000 0.303 394 R C -1.722 174.298 176.300 -0.467 0.000 1.002 394 R CA -0.451 55.272 56.100 -0.628 0.000 0.884 394 R CB 1.068 30.847 30.300 -0.867 0.000 1.173 394 R HN 0.590 nan 8.270 nan 0.000 0.464 395 L N 2.335 123.294 121.223 -0.440 0.000 2.346 395 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 395 L C -0.458 176.338 176.870 -0.124 0.000 1.007 395 L CA -1.121 53.529 54.840 -0.317 0.000 0.818 395 L CB 1.931 43.717 42.059 -0.455 0.000 1.284 395 L HN 0.484 nan 8.230 nan 0.000 0.424 396 D N 1.506 121.897 120.400 -0.015 0.000 2.441 396 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 396 D C 0.657 177.126 176.300 0.283 0.000 1.156 396 D CA -0.243 53.895 54.000 0.231 0.000 0.896 396 D CB 1.531 42.436 40.800 0.176 0.000 1.028 396 D HN 0.242 nan 8.370 nan 0.000 0.509 397 V N 2.696 122.812 119.914 0.338 0.000 2.970 397 V HA -0.096 4.024 4.120 -0.000 0.000 0.260 397 V C 0.589 176.925 176.094 0.403 0.000 1.100 397 V CA 0.936 63.480 62.300 0.406 0.000 1.122 397 V CB -0.323 31.759 31.823 0.431 0.000 0.721 397 V HN 0.524 nan 8.190 nan 0.000 0.483 398 D N 1.917 122.538 120.400 0.369 0.000 2.608 398 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 398 D C 0.478 176.915 176.300 0.229 0.000 1.123 398 D CA 0.263 54.444 54.000 0.303 0.000 1.030 398 D CB 0.187 41.157 40.800 0.285 0.000 1.093 398 D HN 0.340 nan 8.370 nan 0.000 0.497 399 T N -0.364 114.317 114.554 0.210 0.000 2.909 399 T HA 0.216 4.565 4.350 -0.000 0.000 0.286 399 T C 0.621 175.394 174.700 0.122 0.000 1.002 399 T CA -0.686 61.506 62.100 0.153 0.000 1.074 399 T CB 1.693 70.638 68.868 0.129 0.000 0.984 399 T HN -0.034 nan 8.240 nan 0.000 0.495 400 D N 0.684 121.137 120.400 0.088 0.000 2.402 400 D HA 0.205 4.845 4.640 -0.000 0.000 0.216 400 D C 0.008 176.329 176.300 0.034 0.000 1.128 400 D CA 0.040 54.073 54.000 0.055 0.000 0.833 400 D CB 0.193 41.020 40.800 0.046 0.000 0.971 400 D HN 0.289 nan 8.370 nan 0.000 0.503 401 M N -0.424 119.204 119.600 0.045 0.000 2.578 401 M HA 0.315 4.795 4.480 -0.000 0.000 0.321 401 M C 0.369 176.696 176.300 0.044 0.000 1.182 401 M CA -0.590 54.726 55.300 0.027 0.000 0.965 401 M CB 1.680 34.291 32.600 0.019 0.000 1.694 401 M HN -0.076 nan 8.290 nan 0.000 0.461 402 c N 0.361 118.979 118.600 0.030 0.000 3.336 402 c HA 0.159 4.729 4.570 -0.000 0.000 0.291 402 c C 1.679 175.825 174.090 0.092 0.000 1.363 402 c CA -0.326 56.050 56.329 0.078 0.000 1.737 402 c CB -0.840 41.654 42.510 -0.026 0.000 2.274 402 c HN 0.850 nan 8.230 nan 0.000 0.663 403 N N 1.279 119.995 118.700 0.027 0.000 2.354 403 N HA 0.034 4.774 4.740 -0.000 0.000 0.179 403 N C 0.304 175.787 175.510 -0.045 0.000 1.021 403 N CA 0.959 54.006 53.050 -0.004 0.000 0.887 403 N CB 0.122 38.595 38.487 -0.023 0.000 0.974 403 N HN 0.315 nan 8.380 nan 0.000 0.437 404 V N 1.094 120.960 119.914 -0.080 0.000 2.823 404 V HA 0.278 4.397 4.120 -0.000 0.000 0.312 404 V C -1.500 174.448 176.094 -0.244 0.000 1.072 404 V CA -1.299 60.879 62.300 -0.203 0.000 0.937 404 V CB 2.343 34.000 31.823 -0.277 0.000 1.013 404 V HN -0.080 nan 8.190 nan 0.000 0.430 405 P HA -0.061 nan 4.420 nan 0.000 0.217 405 P C -0.299 176.663 177.300 -0.562 0.000 1.150 405 P CA 1.563 64.341 63.100 -0.536 0.000 0.832 405 P CB 0.036 31.326 31.700 -0.685 0.000 0.787 406 Y N -3.740 116.311 120.300 -0.415 0.000 2.588 406 Y HA 0.757 5.307 4.550 -0.000 0.000 0.343 406 Y C -0.422 175.418 175.900 -0.099 0.000 1.065 406 Y CA -1.493 56.452 58.100 -0.258 0.000 1.038 406 Y CB 0.600 38.879 38.460 -0.302 0.000 1.297 406 Y HN -0.358 nan 8.280 nan 0.000 0.467 407 S N 0.912 116.738 115.700 0.209 0.000 2.621 407 S HA 0.725 5.195 4.470 -0.000 0.000 0.302 407 S C -1.031 173.692 174.600 0.204 0.000 1.093 407 S CA -0.714 57.583 58.200 0.162 0.000 1.017 407 S CB 0.813 64.103 63.200 0.150 0.000 1.077 407 S HN 0.557 nan 8.310 nan 0.000 0.517 408 I N 4.081 124.764 120.570 0.187 0.000 2.378 408 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 408 I C -2.093 174.114 176.117 0.150 0.000 0.992 408 I CA -2.278 59.118 61.300 0.160 0.000 1.154 408 I CB 1.872 39.999 38.000 0.212 0.000 1.315 408 I HN 0.433 nan 8.210 nan 0.000 0.448 409 P HA 0.081 nan 4.420 nan 0.000 0.265 409 P C 0.152 177.230 177.300 -0.370 0.000 1.193 409 P CA -0.064 62.799 63.100 -0.394 0.000 0.765 409 P CB 0.654 31.709 31.700 -1.075 0.000 0.823 410 R N 1.511 121.633 120.500 -0.630 0.000 2.193 410 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 410 R C 1.925 177.922 176.300 -0.505 0.000 1.110 410 R CA 1.717 57.106 56.100 -1.185 0.000 0.988 410 R CB -0.444 29.324 30.300 -0.886 0.000 0.871 410 R HN 0.589 nan 8.270 nan 0.000 0.458 411 S N -0.262 115.317 115.700 -0.202 0.000 2.562 411 S HA -0.003 4.467 4.470 -0.000 0.000 0.221 411 S C 0.540 175.249 174.600 0.182 0.000 0.975 411 S CA -0.211 58.002 58.200 0.023 0.000 0.918 411 S CB -0.267 63.017 63.200 0.140 0.000 0.772 411 S HN 0.261 nan 8.310 nan 0.000 0.531 412 N N 3.504 122.258 118.700 0.089 0.000 2.492 412 N HA 0.173 4.913 4.740 -0.000 0.000 0.260 412 N C -2.777 172.813 175.510 0.133 0.000 1.215 412 N CA -1.282 51.874 53.050 0.177 0.000 0.923 412 N CB 0.661 39.227 38.487 0.132 0.000 1.092 412 N HN 0.212 nan 8.380 nan 0.000 0.448 413 P HA 0.082 nan 4.420 nan 0.000 0.279 413 P C -1.049 176.072 177.300 -0.298 0.000 1.239 413 P CA 0.396 63.343 63.100 -0.255 0.000 0.789 413 P CB 0.425 31.783 31.700 -0.569 0.000 0.933 414 H N -0.966 118.166 119.070 0.103 0.000 3.257 414 H HA -0.219 4.337 4.556 -0.000 0.000 0.222 414 H C 0.760 176.154 175.328 0.110 0.000 1.143 414 H CA 0.389 56.488 56.048 0.084 0.000 1.152 414 H CB -2.643 27.153 29.762 0.056 0.000 1.188 414 H HN 0.363 nan 8.280 nan 0.000 0.315 415 F N 2.391 122.395 119.950 0.089 0.000 2.063 415 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 415 F C 1.925 177.762 175.800 0.061 0.000 1.109 415 F CA 2.508 60.545 58.000 0.062 0.000 1.212 415 F CB -0.143 38.880 39.000 0.038 0.000 0.973 415 F HN 0.168 nan 8.300 nan 0.000 0.480 416 N N -0.141 118.385 118.700 -0.291 0.000 2.236 416 N HA 0.054 4.794 4.740 -0.000 0.000 0.196 416 N C 0.054 175.485 175.510 -0.132 0.000 1.114 416 N CA 0.463 53.285 53.050 -0.379 0.000 0.859 416 N CB -0.025 38.315 38.487 -0.247 0.000 0.982 416 N HN 0.239 nan 8.380 nan 0.000 0.493 417 S N -0.809 114.881 115.700 -0.018 0.000 2.558 417 S HA -0.007 4.462 4.470 -0.000 0.000 0.287 417 S C 1.388 175.976 174.600 -0.019 0.000 1.321 417 S CA 0.712 58.927 58.200 0.025 0.000 1.048 417 S CB 0.494 63.764 63.200 0.116 0.000 0.844 417 S HN 0.472 nan 8.310 nan 0.000 0.512 418 T N 1.253 115.795 114.554 -0.020 0.000 2.971 418 T HA 0.221 4.571 4.350 -0.000 0.000 0.252 418 T C 1.028 175.703 174.700 -0.042 0.000 1.022 418 T CA -0.209 61.870 62.100 -0.035 0.000 0.980 418 T CB -0.197 68.652 68.868 -0.032 0.000 1.044 418 T HN 0.556 nan 8.240 nan 0.000 0.501 419 N N 1.107 119.782 118.700 -0.041 0.000 2.422 419 N HA 0.187 4.926 4.740 -0.000 0.000 0.181 419 N C 0.368 175.812 175.510 -0.109 0.000 1.080 419 N CA 0.458 53.472 53.050 -0.059 0.000 0.893 419 N CB 0.169 38.633 38.487 -0.039 0.000 0.973 419 N HN 0.441 nan 8.380 nan 0.000 0.456 420 Q N -0.255 119.456 119.800 -0.148 0.000 2.528 420 Q HA 0.471 4.811 4.340 -0.000 0.000 0.289 420 Q C -2.644 173.248 176.000 -0.181 0.000 1.091 420 Q CA -1.689 53.944 55.803 -0.284 0.000 0.797 420 Q CB 1.931 30.239 28.738 -0.717 0.000 1.466 420 Q HN 0.007 nan 8.270 nan 0.000 0.436 421 P HA 0.244 nan 4.420 nan 0.000 0.292 421 P C -2.192 175.184 177.300 0.126 0.000 1.326 421 P CA -1.423 61.695 63.100 0.030 0.000 0.787 421 P CB 1.172 32.928 31.700 0.092 0.000 0.903 422 P HA -0.113 nan 4.420 nan 0.000 0.228 422 P C 0.872 178.285 177.300 0.188 0.000 1.151 422 P CA 1.142 64.350 63.100 0.181 0.000 0.770 422 P CB 0.358 32.120 31.700 0.105 0.000 0.786 423 E N -0.367 119.944 120.200 0.184 0.000 2.158 423 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 423 E C 0.630 177.269 176.600 0.065 0.000 0.982 423 E CA 0.303 56.728 56.400 0.043 0.000 0.823 423 E CB -0.577 29.023 29.700 -0.168 0.000 0.766 423 E HN 0.044 nan 8.360 nan 0.000 0.468 424 V N 2.049 122.088 119.914 0.209 0.000 2.521 424 V HA -0.044 4.076 4.120 -0.000 0.000 0.286 424 V C 0.413 176.658 176.094 0.252 0.000 1.034 424 V CA 0.363 62.805 62.300 0.237 0.000 1.045 424 V CB 0.698 32.679 31.823 0.263 0.000 0.974 424 V HN 0.146 nan 8.190 nan 0.000 0.480 425 F N 4.062 124.032 119.950 0.033 0.000 2.453 425 F HA 0.630 5.157 4.527 -0.000 0.000 0.284 425 F C 0.938 176.728 175.800 -0.017 0.000 1.065 425 F CA 0.720 58.695 58.000 -0.041 0.000 1.411 425 F CB 0.380 39.319 39.000 -0.101 0.000 1.131 425 F HN 0.530 nan 8.300 nan 0.000 0.582 426 A N -0.802 122.123 122.820 0.175 0.000 2.587 426 A HA 0.633 4.952 4.320 -0.000 0.000 0.293 426 A C -1.815 175.875 177.584 0.177 0.000 1.087 426 A CA -0.270 51.821 52.037 0.090 0.000 0.692 426 A CB 0.652 19.708 19.000 0.094 0.000 1.291 426 A HN 0.554 nan 8.150 nan 0.000 0.407 427 H N -2.080 117.025 119.070 0.058 0.000 2.928 427 H HA 0.763 5.319 4.556 -0.000 0.000 0.371 427 H C 0.127 175.471 175.328 0.027 0.000 1.186 427 H CA -0.360 55.715 56.048 0.047 0.000 1.134 427 H CB 1.827 31.614 29.762 0.041 0.000 1.824 427 H HN 2.005 nan 8.280 nan 0.000 0.554 428 G N 0.758 109.568 108.800 0.015 0.000 2.161 428 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.140 428 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.140 428 G C -1.248 173.596 174.900 -0.093 0.000 1.040 428 G CA -0.391 44.672 45.100 -0.062 0.000 0.735 428 G HN 0.531 nan 8.290 nan 0.000 0.496 429 L N 1.085 122.247 121.223 -0.102 0.000 2.357 429 L HA 0.697 5.037 4.340 -0.000 0.000 0.273 429 L C 1.295 178.011 176.870 -0.257 0.000 1.080 429 L CA -0.485 54.304 54.840 -0.085 0.000 0.803 429 L CB 0.906 42.962 42.059 -0.006 0.000 1.174 429 L HN 0.256 nan 8.230 nan 0.000 0.443 430 H N 0.401 119.467 119.070 -0.007 0.000 2.772 430 H HA 0.208 4.764 4.556 -0.000 0.000 0.222 430 H C -0.445 174.750 175.328 -0.222 0.000 1.135 430 H CA -0.039 55.990 56.048 -0.031 0.000 1.513 430 H CB 0.747 30.496 29.762 -0.022 0.000 1.377 430 H HN 0.446 nan 8.280 nan 0.000 0.524 431 D N 2.601 122.870 120.400 -0.218 0.000 2.434 431 D HA 0.221 4.861 4.640 -0.000 0.000 0.275 431 D C -2.660 173.544 176.300 -0.159 0.000 1.172 431 D CA -2.147 51.598 54.000 -0.426 0.000 0.916 431 D CB 1.157 41.499 40.800 -0.764 0.000 1.041 431 D HN 0.038 nan 8.370 nan 0.000 0.501 432 P HA 0.310 nan 4.420 nan 0.000 0.282 432 P C 0.483 177.785 177.300 0.004 0.000 1.249 432 P CA -0.312 62.778 63.100 -0.016 0.000 0.806 432 P CB 1.692 33.403 31.700 0.018 0.000 0.984 433 G N 2.341 111.159 108.800 0.030 0.000 2.582 433 G HA2 0.193 4.153 3.960 -0.000 0.000 0.232 433 G HA3 0.193 4.153 3.960 -0.000 0.000 0.232 433 G C -0.327 174.640 174.900 0.111 0.000 1.458 433 G CA -0.483 44.659 45.100 0.070 0.000 1.062 433 G HN 0.470 nan 8.290 nan 0.000 0.566 434 R N -0.156 120.445 120.500 0.169 0.000 2.288 434 R HA 0.159 4.499 4.340 -0.000 0.000 0.330 434 R C -0.668 175.727 176.300 0.158 0.000 1.069 434 R CA -0.212 55.999 56.100 0.185 0.000 0.941 434 R CB -0.653 29.833 30.300 0.310 0.000 0.998 434 R HN 0.381 nan 8.270 nan 0.000 0.452 435 c N 3.901 122.574 118.600 0.122 0.000 2.514 435 c HA 0.414 4.984 4.570 -0.000 0.000 0.392 435 c C 1.023 175.148 174.090 0.058 0.000 1.294 435 c CA -0.854 55.552 56.329 0.127 0.000 1.957 435 c CB 0.198 42.774 42.510 0.109 0.000 2.541 435 c HN 0.790 nan 8.230 nan 0.000 0.569 436 A N 3.291 126.137 122.820 0.042 0.000 2.425 436 A HA 0.539 4.859 4.320 -0.000 0.000 0.249 436 A C -0.279 177.296 177.584 -0.015 0.000 1.084 436 A CA -0.068 51.918 52.037 -0.084 0.000 0.781 436 A CB 0.206 19.096 19.000 -0.183 0.000 1.019 436 A HN 0.798 nan 8.150 nan 0.000 0.490 437 V N 3.301 123.153 119.914 -0.104 0.000 2.407 437 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 437 V C -0.806 175.185 176.094 -0.170 0.000 1.018 437 V CA -0.626 61.619 62.300 -0.091 0.000 0.842 437 V CB 1.606 33.381 31.823 -0.080 0.000 0.996 437 V HN 0.942 nan 8.190 nan 0.000 0.426 438 D N 3.555 123.869 120.400 -0.142 0.000 2.280 438 D HA 0.418 5.058 4.640 -0.000 0.000 0.236 438 D C 0.863 177.053 176.300 -0.184 0.000 1.082 438 D CA -0.406 53.439 54.000 -0.260 0.000 0.834 438 D CB 1.520 42.179 40.800 -0.235 0.000 1.100 438 D HN 0.430 nan 8.370 nan 0.000 0.486 439 R N 2.013 122.395 120.500 -0.197 0.000 2.282 439 R HA 0.155 4.495 4.340 -0.000 0.000 0.195 439 R C 0.032 176.386 176.300 0.089 0.000 0.909 439 R CA -0.357 55.730 56.100 -0.022 0.000 1.039 439 R CB -0.066 30.220 30.300 -0.024 0.000 1.015 439 R HN 0.622 nan 8.270 nan 0.000 0.513 448 L N -0.372 120.936 121.223 0.140 0.000 2.565 448 L HA 0.654 4.994 4.340 -0.000 0.000 0.261 448 L C -1.562 175.411 176.870 0.171 0.000 0.932 448 L CA -0.214 54.715 54.840 0.148 0.000 0.878 448 L CB 2.202 44.262 42.059 0.002 0.000 1.333 448 L HN 0.853 nan 8.230 nan 0.000 0.409 449 T N 5.562 120.247 114.554 0.218 0.000 2.824 449 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 449 T C -0.568 174.219 174.700 0.145 0.000 0.993 449 T CA -0.353 61.887 62.100 0.233 0.000 0.967 449 T CB 1.863 70.966 68.868 0.390 0.000 0.960 449 T HN 0.462 nan 8.240 nan 0.000 0.441 450 I N 4.488 125.135 120.570 0.128 0.000 2.436 450 I HA 0.595 4.764 4.170 -0.000 0.000 0.289 450 I C -1.666 174.566 176.117 0.192 0.000 1.010 450 I CA -1.237 60.132 61.300 0.116 0.000 1.098 450 I CB 1.307 39.313 38.000 0.010 0.000 1.266 450 I HN 0.633 nan 8.210 nan 0.000 0.434 451 L N 8.267 129.646 121.223 0.258 0.000 2.316 451 L HA 0.506 4.846 4.340 -0.000 0.000 0.280 451 L C -1.017 176.017 176.870 0.273 0.000 1.006 451 L CA -0.190 54.812 54.840 0.270 0.000 0.836 451 L CB 1.073 43.335 42.059 0.339 0.000 1.221 451 L HN 0.705 nan 8.230 nan 0.000 0.418 452 c N 1.928 120.613 118.600 0.142 0.000 2.391 452 c HA 0.633 5.202 4.570 -0.000 0.000 0.339 452 c C 0.540 174.616 174.090 -0.023 0.000 1.205 452 c CA -0.768 55.629 56.329 0.113 0.000 1.937 452 c CB 1.425 43.979 42.510 0.073 0.000 2.341 452 c HN 0.825 nan 8.230 nan 0.000 0.516 453 S N 1.195 116.872 115.700 -0.039 0.000 2.525 453 S HA 0.508 4.978 4.470 -0.000 0.000 0.278 453 S C -1.060 173.471 174.600 -0.115 0.000 1.234 453 S CA -0.269 57.804 58.200 -0.210 0.000 1.058 453 S CB 1.003 64.010 63.200 -0.323 0.000 0.983 453 S HN 0.768 nan 8.310 nan 0.000 0.495 454 D N 1.325 121.650 120.400 -0.125 0.000 2.593 454 D HA 0.420 5.060 4.640 -0.000 0.000 0.251 454 D C 0.485 176.723 176.300 -0.102 0.000 1.140 454 D CA -0.538 53.412 54.000 -0.084 0.000 0.855 454 D CB 2.104 42.885 40.800 -0.032 0.000 1.267 454 D HN 0.455 nan 8.370 nan 0.000 0.532 455 S N 2.439 118.071 115.700 -0.112 0.000 2.371 455 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 455 S C 0.726 175.274 174.600 -0.086 0.000 1.029 455 S CA 0.365 58.506 58.200 -0.099 0.000 0.978 455 S CB -0.146 63.001 63.200 -0.089 0.000 0.833 455 S HN 0.688 nan 8.310 nan 0.000 0.466 456 N N 0.690 119.328 118.700 -0.104 0.000 2.782 456 N HA -0.208 4.531 4.740 -0.000 0.000 0.251 456 N C 0.744 176.255 175.510 0.001 0.000 1.101 456 N CA 0.556 53.545 53.050 -0.102 0.000 0.764 456 N CB -1.777 36.592 38.487 -0.198 0.000 1.122 456 N HN 0.583 nan 8.380 nan 0.000 0.561 457 G N 1.043 109.897 108.800 0.090 0.000 2.574 457 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.301 457 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.301 457 G C -0.038 174.885 174.900 0.038 0.000 1.166 457 G CA 0.715 45.903 45.100 0.146 0.000 0.971 457 G HN 0.380 nan 8.290 nan 0.000 0.542 458 K N 2.326 122.735 120.400 0.015 0.000 2.360 458 K HA 0.204 4.524 4.320 -0.000 0.000 0.225 458 K C 0.177 176.762 176.600 -0.024 0.000 1.246 458 K CA 0.258 56.539 56.287 -0.010 0.000 1.198 458 K CB -0.562 31.930 32.500 -0.014 0.000 1.348 458 K HN 0.459 nan 8.250 nan 0.000 0.232 459 N N 0.563 119.246 118.700 -0.028 0.000 2.935 459 N HA 0.121 4.861 4.740 -0.000 0.000 0.248 459 N C 0.009 175.495 175.510 -0.040 0.000 1.276 459 N CA -0.450 52.574 53.050 -0.042 0.000 0.906 459 N CB 1.095 39.541 38.487 -0.069 0.000 1.564 459 N HN 0.037 nan 8.380 nan 0.000 0.500 460 R N 0.560 121.036 120.500 -0.038 0.000 2.213 460 R HA 0.103 4.443 4.340 -0.000 0.000 0.198 460 R C 0.074 176.346 176.300 -0.046 0.000 1.047 460 R CA 1.102 57.181 56.100 -0.035 0.000 0.951 460 R CB -0.447 29.836 30.300 -0.029 0.000 0.730 460 R HN 0.464 nan 8.270 nan 0.000 0.493 461 S N -0.191 115.483 115.700 -0.043 0.000 2.481 461 S HA 0.213 4.683 4.470 -0.000 0.000 0.262 461 S C -1.396 173.189 174.600 -0.024 0.000 1.061 461 S CA -0.626 57.537 58.200 -0.062 0.000 1.039 461 S CB 0.711 63.854 63.200 -0.096 0.000 1.170 461 S HN 0.439 nan 8.310 nan 0.000 0.437 462 S N 3.433 119.097 115.700 -0.060 0.000 2.621 462 S HA 0.956 5.425 4.470 -0.000 0.000 0.302 462 S C 0.056 174.574 174.600 -0.138 0.000 1.093 462 S CA -0.590 57.561 58.200 -0.081 0.000 1.017 462 S CB 1.781 64.927 63.200 -0.089 0.000 1.077 462 S HN 1.205 nan 8.310 nan 0.000 0.517 463 A N 1.673 124.305 122.820 -0.313 0.000 2.320 463 A HA 0.866 5.185 4.320 -0.000 0.000 0.334 463 A C -0.172 177.143 177.584 -0.448 0.000 1.147 463 A CA -1.094 50.648 52.037 -0.491 0.000 0.820 463 A CB 0.912 19.338 19.000 -0.956 0.000 1.218 463 A HN 0.876 nan 8.150 nan 0.000 0.482 464 R N 0.316 120.686 120.500 -0.218 0.000 2.725 464 R HA 0.693 5.033 4.340 -0.000 0.000 0.277 464 R C -1.559 174.826 176.300 0.142 0.000 0.987 464 R CA -0.541 55.566 56.100 0.013 0.000 0.901 464 R CB 2.321 32.640 30.300 0.031 0.000 1.207 464 R HN 0.697 nan 8.270 nan 0.000 0.463 465 I N 2.643 123.363 120.570 0.250 0.000 2.534 465 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 465 I C -1.765 174.473 176.117 0.201 0.000 1.077 465 I CA -1.195 60.261 61.300 0.261 0.000 1.051 465 I CB 1.805 40.017 38.000 0.353 0.000 1.234 465 I HN 0.468 nan 8.210 nan 0.000 0.425 466 L N 7.528 128.865 121.223 0.190 0.000 2.313 466 L HA 0.532 4.872 4.340 -0.000 0.000 0.283 466 L C -1.026 175.965 176.870 0.202 0.000 1.013 466 L CA 0.097 55.051 54.840 0.190 0.000 0.816 466 L CB 1.618 43.798 42.059 0.201 0.000 1.236 466 L HN 0.595 nan 8.230 nan 0.000 0.419 467 Q N 4.476 124.403 119.800 0.211 0.000 2.340 467 Q HA 0.373 4.713 4.340 -0.000 0.000 0.268 467 Q C 0.478 176.645 176.000 0.278 0.000 1.031 467 Q CA -0.405 55.528 55.803 0.216 0.000 0.804 467 Q CB 2.583 31.431 28.738 0.184 0.000 1.286 467 Q HN 0.838 nan 8.270 nan 0.000 0.448 468 I N -0.019 120.725 120.570 0.290 0.000 3.883 468 I HA 0.195 4.365 4.170 -0.000 0.000 0.326 468 I C 0.267 176.653 176.117 0.450 0.000 1.283 468 I CA 0.138 61.700 61.300 0.438 0.000 1.161 468 I CB 0.156 38.360 38.000 0.341 0.000 1.012 468 I HN 0.661 nan 8.210 nan 0.000 0.421 469 I N -0.009 120.723 120.570 0.270 0.000 9.135 469 I HA -0.329 3.841 4.170 -0.000 0.000 0.126 469 I C -0.125 176.065 176.117 0.120 0.000 1.825 469 I CA 0.693 62.090 61.300 0.162 0.000 2.097 469 I CB -0.646 37.440 38.000 0.144 0.000 3.887 469 I HN 0.217 nan 8.210 nan 0.000 0.187 470 K N 1.999 122.434 120.400 0.058 0.000 2.414 470 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 470 K C 0.227 176.846 176.600 0.032 0.000 1.037 470 K CA 0.348 56.660 56.287 0.041 0.000 0.980 470 K CB 1.301 33.807 32.500 0.011 0.000 1.280 470 K HN 0.998 nan 8.250 nan 0.000 0.451 471 G N 3.501 112.338 108.800 0.061 0.000 2.354 471 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.278 471 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.278 471 G C -0.442 174.452 174.900 -0.009 0.000 0.953 471 G CA 0.432 45.560 45.100 0.047 0.000 1.346 471 G HN 0.557 nan 8.290 nan 0.000 0.467 472 K N 0.827 121.193 120.400 -0.056 0.000 2.471 472 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 472 K C -0.972 175.455 176.600 -0.287 0.000 0.938 472 K CA -1.041 55.123 56.287 -0.206 0.000 0.796 472 K CB 1.410 33.713 32.500 -0.327 0.000 1.161 472 K HN 0.006 nan 8.250 nan 0.000 0.425 473 D N 3.107 123.388 120.400 -0.198 0.000 2.346 473 D HA 0.077 4.717 4.640 -0.000 0.000 0.260 473 D C -1.011 175.174 176.300 -0.191 0.000 1.252 473 D CA 0.435 54.356 54.000 -0.132 0.000 0.895 473 D CB 0.136 40.892 40.800 -0.073 0.000 1.097 473 D HN 0.290 nan 8.370 nan 0.000 0.489 474 Y N 1.950 122.248 120.300 -0.004 0.000 2.316 474 Y HA 0.170 4.719 4.550 -0.000 0.000 0.331 474 Y C 1.575 177.436 175.900 -0.066 0.000 1.083 474 Y CA -0.189 57.880 58.100 -0.052 0.000 1.206 474 Y CB 1.339 39.731 38.460 -0.114 0.000 1.195 474 Y HN 0.372 nan 8.280 nan 0.000 0.497 475 E N 0.811 121.062 120.200 0.085 0.000 2.421 475 E HA 0.059 4.409 4.350 -0.000 0.000 0.209 475 E C -0.427 176.169 176.600 -0.006 0.000 0.871 475 E CA 0.343 56.766 56.400 0.039 0.000 1.064 475 E CB 0.639 30.363 29.700 0.041 0.000 1.075 475 E HN 0.557 nan 8.360 nan 0.000 0.513 476 S N 0.099 115.796 115.700 -0.005 0.000 2.538 476 S HA 0.430 4.899 4.470 -0.000 0.000 0.288 476 S C -0.262 174.273 174.600 -0.108 0.000 1.108 476 S CA -0.866 57.307 58.200 -0.046 0.000 0.971 476 S CB 2.184 65.397 63.200 0.020 0.000 1.041 476 S HN -0.065 nan 8.310 nan 0.000 0.483 477 E N 2.358 122.435 120.200 -0.204 0.000 2.568 477 E HA 0.069 4.419 4.350 -0.000 0.000 0.262 477 E C -2.135 174.303 176.600 -0.270 0.000 0.961 477 E CA -0.563 55.644 56.400 -0.321 0.000 0.945 477 E CB -0.214 29.402 29.700 -0.141 0.000 0.924 477 E HN 0.442 nan 8.360 nan 0.000 0.467 478 P HA 0.022 nan 4.420 nan 0.000 0.271 478 P C -0.738 176.476 177.300 -0.143 0.000 1.218 478 P CA -0.018 62.927 63.100 -0.258 0.000 0.780 478 P CB 0.823 32.303 31.700 -0.367 0.000 0.901 479 S N 1.123 116.794 115.700 -0.048 0.000 2.624 479 S HA 0.243 4.712 4.470 -0.000 0.000 0.263 479 S C 0.215 174.812 174.600 -0.005 0.000 1.287 479 S CA -0.240 57.941 58.200 -0.032 0.000 0.990 479 S CB 0.079 63.280 63.200 0.001 0.000 0.950 479 S HN 0.304 nan 8.310 nan 0.000 0.561 480 L N 2.875 124.089 121.223 -0.016 0.000 2.719 480 L HA 0.355 4.694 4.340 -0.000 0.000 0.236 480 L C -0.462 176.447 176.870 0.066 0.000 1.221 480 L CA -0.090 54.765 54.840 0.024 0.000 1.048 480 L CB 0.086 42.132 42.059 -0.022 0.000 1.364 480 L HN 0.517 nan 8.230 nan 0.000 0.447 481 L N 1.964 123.248 121.223 0.101 0.000 2.640 481 L HA -0.028 4.312 4.340 -0.000 0.000 0.280 481 L C 0.417 177.418 176.870 0.218 0.000 1.229 481 L CA 0.954 55.876 54.840 0.137 0.000 0.919 481 L CB 0.289 42.429 42.059 0.134 0.000 1.168 481 L HN 0.601 nan 8.230 nan 0.000 0.496 482 E N 5.583 125.893 120.200 0.183 0.000 2.191 482 E HA 0.538 4.887 4.350 -0.000 0.000 0.278 482 E C -1.362 175.407 176.600 0.282 0.000 0.972 482 E CA -0.595 55.905 56.400 0.167 0.000 0.804 482 E CB 1.061 30.805 29.700 0.072 0.000 1.110 482 E HN 0.445 nan 8.360 nan 0.000 0.394 483 F N 0.540 120.472 119.950 -0.030 0.000 2.678 483 F HA 0.511 5.037 4.527 -0.000 0.000 0.308 483 F C -1.533 174.200 175.800 -0.112 0.000 1.118 483 F CA -1.186 56.782 58.000 -0.054 0.000 0.959 483 F CB 1.140 40.124 39.000 -0.027 0.000 1.305 483 F HN 0.174 nan 8.300 nan 0.000 0.443 484 K N 2.582 122.920 120.400 -0.104 0.000 2.606 484 K HA 0.339 4.659 4.320 -0.000 0.000 0.196 484 K C -2.462 173.978 176.600 -0.266 0.000 1.048 484 K CA -1.319 54.837 56.287 -0.219 0.000 1.017 484 K CB 1.131 33.576 32.500 -0.091 0.000 1.413 484 K HN 0.444 nan 8.250 nan 0.000 0.568 485 P HA 0.207 nan 4.420 nan 0.000 0.248 485 P C -0.999 175.804 177.300 -0.828 0.000 1.708 485 P CA -0.231 62.502 63.100 -0.612 0.000 1.062 485 P CB 0.016 31.347 31.700 -0.615 0.000 1.562 486 F N -0.659 119.200 119.950 -0.152 0.000 2.540 486 F HA 0.412 4.938 4.527 -0.000 0.000 0.317 486 F C 1.314 177.057 175.800 -0.094 0.000 1.104 486 F CA -0.627 57.288 58.000 -0.142 0.000 0.913 486 F CB 1.929 40.805 39.000 -0.207 0.000 1.170 486 F HN -0.314 nan 8.300 nan 0.000 0.450 487 S N 0.119 115.891 115.700 0.120 0.000 2.818 487 S HA -0.066 4.404 4.470 -0.000 0.000 0.251 487 S C 1.654 176.277 174.600 0.038 0.000 1.083 487 S CA 0.026 58.258 58.200 0.052 0.000 0.871 487 S CB -0.008 63.210 63.200 0.031 0.000 0.831 487 S HN 0.736 nan 8.310 nan 0.000 0.470 488 N N 2.643 121.370 118.700 0.045 0.000 2.443 488 N HA 0.122 4.862 4.740 -0.000 0.000 0.184 488 N C 0.978 176.486 175.510 -0.004 0.000 1.037 488 N CA 1.501 54.562 53.050 0.018 0.000 0.896 488 N CB -0.297 38.202 38.487 0.019 0.000 0.959 488 N HN 0.515 nan 8.380 nan 0.000 0.442 489 G N 0.105 108.898 108.800 -0.012 0.000 2.255 489 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.216 489 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.216 489 G C -3.131 171.727 174.900 -0.070 0.000 1.307 489 G CA -0.415 44.665 45.100 -0.034 0.000 1.162 489 G HN 0.280 nan 8.290 nan 0.000 0.494 490 P HA 0.628 nan 4.420 nan 0.000 0.281 490 P C -0.761 176.472 177.300 -0.112 0.000 1.252 490 P CA -0.232 62.810 63.100 -0.096 0.000 0.778 490 P CB 1.356 33.016 31.700 -0.067 0.000 0.895 491 L N 3.451 124.579 121.223 -0.159 0.000 2.360 491 L HA 0.217 4.557 4.340 -0.000 0.000 0.271 491 L C 1.771 178.623 176.870 -0.031 0.000 1.057 491 L CA -0.311 54.452 54.840 -0.128 0.000 0.803 491 L CB 1.039 42.940 42.059 -0.265 0.000 1.207 491 L HN 0.139 nan 8.230 nan 0.000 0.445 492 V N 0.565 120.511 119.914 0.052 0.000 2.535 492 V HA 0.405 4.525 4.120 -0.000 0.000 0.246 492 V C 0.991 177.211 176.094 0.209 0.000 1.045 492 V CA 1.398 63.752 62.300 0.091 0.000 1.058 492 V CB -0.212 31.640 31.823 0.048 0.000 0.689 492 V HN 1.001 nan 8.190 nan 0.000 0.461 493 G N -1.897 107.106 108.800 0.337 0.000 2.350 493 G HA2 0.476 4.436 3.960 -0.000 0.000 0.282 493 G HA3 0.476 4.436 3.960 -0.000 0.000 0.282 493 G C -0.540 174.436 174.900 0.126 0.000 1.314 493 G CA -0.030 45.295 45.100 0.374 0.000 0.915 493 G HN 0.770 nan 8.290 nan 0.000 0.499 494 G N -1.628 106.893 108.800 -0.465 0.000 2.645 494 G HA2 1.012 4.972 3.960 -0.000 0.000 0.292 494 G HA3 1.012 4.972 3.960 -0.000 0.000 0.292 494 G C -1.198 173.129 174.900 -0.954 0.000 1.415 494 G CA 0.224 44.430 45.100 -1.490 0.000 0.785 494 G HN 1.851 nan 8.290 nan 0.000 0.483 495 F N -2.059 117.338 119.950 -0.922 0.000 2.662 495 F HA 0.761 5.288 4.527 -0.000 0.000 0.312 495 F C -1.042 174.446 175.800 -0.519 0.000 1.113 495 F CA -1.527 56.133 58.000 -0.566 0.000 0.951 495 F CB 1.771 40.503 39.000 -0.446 0.000 1.344 495 F HN 0.361 nan 8.300 nan 0.000 0.462 496 V N 2.513 122.294 119.914 -0.221 0.000 2.311 496 V HA 0.151 4.271 4.120 -0.000 0.000 0.275 496 V C -0.879 175.165 176.094 -0.084 0.000 1.022 496 V CA -0.638 61.440 62.300 -0.370 0.000 0.830 496 V CB 0.539 32.006 31.823 -0.593 0.000 1.012 496 V HN 0.734 nan 8.190 nan 0.000 0.452 497 Y N 6.279 126.538 120.300 -0.068 0.000 2.677 497 Y HA 0.165 4.714 4.550 -0.000 0.000 0.335 497 Y C 1.127 176.926 175.900 -0.168 0.000 1.162 497 Y CA 0.392 58.475 58.100 -0.028 0.000 1.483 497 Y CB 0.148 38.620 38.460 0.021 0.000 1.209 497 Y HN 0.492 nan 8.280 nan 0.000 0.528 498 R N 4.731 124.841 120.500 -0.650 0.000 2.668 498 R HA 0.217 4.556 4.340 -0.000 0.000 0.435 498 R C 0.468 176.530 176.300 -0.397 0.000 1.059 498 R CA 0.181 55.985 56.100 -0.492 0.000 1.073 498 R CB 0.572 30.692 30.300 -0.300 0.000 1.401 498 R HN 0.899 nan 8.270 nan 0.000 0.590 499 G N -0.593 107.573 108.800 -1.058 0.000 2.553 499 G HA2 0.030 3.989 3.960 -0.000 0.000 0.278 499 G HA3 0.030 3.989 3.960 -0.000 0.000 0.278 499 G C 0.647 175.419 174.900 -0.213 0.000 1.349 499 G CA -0.281 44.459 45.100 -0.600 0.000 1.037 499 G HN 0.287 nan 8.290 nan 0.000 0.508 500 c N -2.077 116.494 118.600 -0.048 0.000 2.964 500 c HA 0.222 4.792 4.570 -0.000 0.000 0.358 500 c C 2.291 176.429 174.090 0.079 0.000 1.289 500 c CA 0.539 56.862 56.329 -0.011 0.000 1.856 500 c CB -0.642 41.842 42.510 -0.043 0.000 2.488 500 c HN 0.743 nan 8.230 nan 0.000 0.604 501 Q N 1.121 121.014 119.800 0.156 0.000 2.046 501 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 501 Q C 1.047 177.140 176.000 0.156 0.000 0.975 501 Q CA 1.420 57.301 55.803 0.130 0.000 0.836 501 Q CB -0.325 28.475 28.738 0.103 0.000 0.896 501 Q HN 0.591 nan 8.270 nan 0.000 0.428 502 S N -0.104 115.771 115.700 0.291 0.000 2.525 502 S HA 0.144 4.613 4.470 -0.000 0.000 0.278 502 S C 0.473 175.256 174.600 0.306 0.000 1.234 502 S CA -0.399 57.939 58.200 0.230 0.000 1.058 502 S CB 1.146 64.427 63.200 0.136 0.000 0.983 502 S HN 0.248 nan 8.310 nan 0.000 0.495 503 E N 2.974 123.285 120.200 0.184 0.000 2.127 503 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 503 E C 2.078 178.814 176.600 0.227 0.000 0.964 503 E CA 0.136 56.639 56.400 0.172 0.000 0.832 503 E CB 0.004 29.748 29.700 0.073 0.000 0.790 503 E HN 0.746 nan 8.360 nan 0.000 0.465 504 R N 1.020 121.631 120.500 0.186 0.000 2.193 504 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 504 R C 2.032 178.476 176.300 0.240 0.000 1.110 504 R CA 0.918 57.132 56.100 0.191 0.000 0.988 504 R CB -0.332 30.058 30.300 0.150 0.000 0.871 504 R HN 0.171 nan 8.270 nan 0.000 0.458 505 L N 0.245 121.629 121.223 0.269 0.000 2.477 505 L HA 0.127 4.467 4.340 -0.000 0.000 0.220 505 L C 0.310 177.388 176.870 0.346 0.000 1.106 505 L CA -0.202 54.727 54.840 0.149 0.000 0.851 505 L CB -0.006 41.894 42.059 -0.264 0.000 0.994 505 L HN 0.130 nan 8.230 nan 0.000 0.462 506 Y N 0.620 121.142 120.300 0.370 0.000 2.717 506 Y HA 0.216 4.765 4.550 -0.000 0.000 0.330 506 Y C 1.306 177.310 175.900 0.172 0.000 1.217 506 Y CA 1.141 59.433 58.100 0.319 0.000 1.506 506 Y CB 0.509 39.073 38.460 0.175 0.000 1.268 506 Y HN 0.310 nan 8.280 nan 0.000 0.561 507 G N 2.833 111.301 108.800 -0.553 0.000 2.225 507 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.254 507 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.254 507 G C 0.248 175.094 174.900 -0.091 0.000 0.988 507 G CA 0.241 45.108 45.100 -0.388 0.000 0.625 507 G HN 0.763 nan 8.290 nan 0.000 0.527 508 S N 0.434 116.141 115.700 0.012 0.000 2.576 508 S HA 0.554 5.024 4.470 -0.000 0.000 0.276 508 S C -0.124 174.487 174.600 0.017 0.000 1.339 508 S CA -0.321 57.937 58.200 0.096 0.000 1.039 508 S CB 0.628 63.869 63.200 0.068 0.000 0.902 508 S HN 0.288 nan 8.310 nan 0.000 0.516 509 Y N 1.225 121.515 120.300 -0.017 0.000 2.319 509 Y HA 0.391 4.941 4.550 -0.000 0.000 0.328 509 Y C 0.257 176.017 175.900 -0.232 0.000 1.133 509 Y CA -0.527 57.507 58.100 -0.109 0.000 1.265 509 Y CB 0.566 39.074 38.460 0.079 0.000 1.218 509 Y HN 0.258 nan 8.280 nan 0.000 0.508 510 V N 5.047 124.618 119.914 -0.571 0.000 2.487 510 V HA 0.453 4.572 4.120 -0.000 0.000 0.298 510 V C -0.851 174.699 176.094 -0.908 0.000 1.028 510 V CA -1.175 60.702 62.300 -0.706 0.000 0.860 510 V CB 1.223 32.356 31.823 -1.151 0.000 0.991 510 V HN 0.450 nan 8.190 nan 0.000 0.427 511 F N 1.868 121.663 119.950 -0.260 0.000 2.540 511 F HA 0.867 5.393 4.527 -0.000 0.000 0.317 511 F C 0.664 176.452 175.800 -0.020 0.000 1.104 511 F CA -0.435 57.450 58.000 -0.193 0.000 0.913 511 F CB 2.551 41.438 39.000 -0.188 0.000 1.170 511 F HN 0.645 nan 8.300 nan 0.000 0.450 512 G N 1.103 110.004 108.800 0.169 0.000 2.563 512 G HA2 0.541 4.501 3.960 -0.000 0.000 0.302 512 G HA3 0.541 4.501 3.960 -0.000 0.000 0.302 512 G C -1.915 172.952 174.900 -0.055 0.000 1.301 512 G CA -0.751 44.274 45.100 -0.124 0.000 0.965 512 G HN 0.539 nan 8.290 nan 0.000 0.480 513 D N -0.579 119.712 120.400 -0.181 0.000 2.387 513 D HA 0.206 4.846 4.640 -0.000 0.000 0.255 513 D C 1.377 177.646 176.300 -0.052 0.000 1.081 513 D CA -1.016 52.932 54.000 -0.086 0.000 0.994 513 D CB 1.530 42.282 40.800 -0.081 0.000 1.127 513 D HN 0.403 nan 8.370 nan 0.000 0.513 514 R N 0.164 120.657 120.500 -0.012 0.000 2.165 514 R HA -0.260 4.080 4.340 -0.000 0.000 0.254 514 R C 1.293 177.680 176.300 0.146 0.000 1.153 514 R CA 1.975 58.100 56.100 0.041 0.000 0.971 514 R CB -0.260 30.027 30.300 -0.022 0.000 0.878 514 R HN 0.642 nan 8.270 nan 0.000 0.449 515 N N -1.392 117.364 118.700 0.093 0.000 2.270 515 N HA 0.012 4.751 4.740 -0.000 0.000 0.198 515 N C -0.002 175.551 175.510 0.071 0.000 1.117 515 N CA 0.663 53.772 53.050 0.098 0.000 0.845 515 N CB 0.741 39.259 38.487 0.052 0.000 0.980 515 N HN 0.459 nan 8.380 nan 0.000 0.486 516 G N 1.026 109.886 108.800 0.101 0.000 2.141 516 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.231 516 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.231 516 G C -0.590 174.193 174.900 -0.194 0.000 0.984 516 G CA -0.511 44.659 45.100 0.118 0.000 0.660 516 G HN 0.357 nan 8.290 nan 0.000 0.525 517 N N 0.554 119.121 118.700 -0.221 0.000 2.420 517 N HA 0.473 5.213 4.740 -0.000 0.000 0.262 517 N C -0.307 175.041 175.510 -0.270 0.000 1.144 517 N CA 0.457 53.427 53.050 -0.133 0.000 0.952 517 N CB 0.431 38.887 38.487 -0.051 0.000 1.081 517 N HN 0.197 nan 8.380 nan 0.000 0.480 518 F N 1.546 121.553 119.950 0.095 0.000 2.432 518 F HA 0.514 5.041 4.527 -0.000 0.000 0.329 518 F C 0.613 176.445 175.800 0.054 0.000 1.076 518 F CA -0.827 57.210 58.000 0.062 0.000 1.018 518 F CB 1.157 40.171 39.000 0.022 0.000 1.201 518 F HN 0.075 nan 8.300 nan 0.000 0.489 519 L N 0.664 122.046 121.223 0.265 0.000 2.333 519 L HA 0.691 5.031 4.340 -0.000 0.000 0.263 519 L C -0.680 176.288 176.870 0.164 0.000 1.014 519 L CA -0.721 54.241 54.840 0.204 0.000 0.820 519 L CB 2.387 44.593 42.059 0.247 0.000 1.352 519 L HN 0.441 nan 8.230 nan 0.000 0.421 520 T N 2.181 116.819 114.554 0.139 0.000 2.930 520 T HA 0.437 4.787 4.350 -0.000 0.000 0.313 520 T C -0.304 174.493 174.700 0.161 0.000 1.019 520 T CA -0.370 61.800 62.100 0.118 0.000 1.004 520 T CB 0.671 69.576 68.868 0.062 0.000 0.987 520 T HN 0.303 nan 8.240 nan 0.000 0.456 521 L N 3.748 125.099 121.223 0.213 0.000 2.462 521 L HA 0.282 4.622 4.340 -0.000 0.000 0.283 521 L C 0.512 177.566 176.870 0.307 0.000 1.166 521 L CA -0.384 54.576 54.840 0.200 0.000 0.964 521 L CB 0.122 42.185 42.059 0.008 0.000 1.294 521 L HN 0.464 nan 8.230 nan 0.000 0.449 522 Q N 3.017 122.968 119.800 0.252 0.000 2.314 522 Q HA 0.080 4.420 4.340 -0.000 0.000 0.257 522 Q C -0.256 175.865 176.000 0.202 0.000 0.975 522 Q CA 0.064 56.002 55.803 0.225 0.000 0.933 522 Q CB 1.019 29.843 28.738 0.144 0.000 1.195 522 Q HN 0.406 nan 8.270 nan 0.000 0.426 523 Q N 3.002 122.909 119.800 0.178 0.000 2.431 523 Q HA 0.149 4.489 4.340 -0.000 0.000 0.234 523 Q C -0.768 175.183 176.000 -0.082 0.000 1.203 523 Q CA -0.084 55.666 55.803 -0.088 0.000 0.902 523 Q CB 0.354 28.998 28.738 -0.156 0.000 1.455 523 Q HN 0.664 nan 8.270 nan 0.000 0.515 524 S N 5.255 120.897 115.700 -0.096 0.000 2.509 524 S HA 0.105 4.574 4.470 -0.000 0.000 0.287 524 S C -1.461 173.082 174.600 -0.095 0.000 1.248 524 S CA -1.278 56.884 58.200 -0.065 0.000 1.089 524 S CB 0.702 63.870 63.200 -0.054 0.000 0.900 524 S HN 0.620 nan 8.310 nan 0.000 0.496 525 P HA -0.042 nan 4.420 nan 0.000 0.221 525 P C 1.521 178.789 177.300 -0.054 0.000 1.155 525 P CA 0.902 63.969 63.100 -0.055 0.000 0.812 525 P CB -0.317 31.372 31.700 -0.019 0.000 0.801 526 V N -2.029 117.861 119.914 -0.040 0.000 2.667 526 V HA 0.033 4.153 4.120 -0.000 0.000 0.252 526 V C 1.152 177.217 176.094 -0.049 0.000 1.065 526 V CA 1.542 63.820 62.300 -0.036 0.000 1.083 526 V CB -2.098 29.712 31.823 -0.021 0.000 0.692 526 V HN 0.282 nan 8.190 nan 0.000 0.468 527 T N -1.587 112.929 114.554 -0.064 0.000 2.881 527 T HA 0.532 4.881 4.350 -0.000 0.000 0.291 527 T C -0.722 173.907 174.700 -0.118 0.000 0.990 527 T CA -0.715 61.340 62.100 -0.075 0.000 0.976 527 T CB 1.792 70.626 68.868 -0.056 0.000 0.970 527 T HN 0.113 nan 8.240 nan 0.000 0.438 528 K N 2.501 122.821 120.400 -0.133 0.000 2.307 528 K HA 0.341 4.661 4.320 -0.000 0.000 0.285 528 K C -0.357 176.117 176.600 -0.211 0.000 1.073 528 K CA 0.391 56.559 56.287 -0.199 0.000 0.996 528 K CB -0.098 32.297 32.500 -0.174 0.000 0.994 528 K HN 0.713 nan 8.250 nan 0.000 0.452 529 Q N 2.766 122.401 119.800 -0.275 0.000 2.430 529 Q HA 0.214 4.554 4.340 -0.000 0.000 0.253 529 Q C -1.755 174.110 176.000 -0.225 0.000 0.945 529 Q CA -0.289 55.392 55.803 -0.204 0.000 0.964 529 Q CB 0.641 29.322 28.738 -0.095 0.000 1.460 529 Q HN 0.615 nan 8.270 nan 0.000 0.428 530 W N 4.210 125.425 121.300 -0.142 0.000 1.836 530 W HA 0.244 4.904 4.660 -0.000 0.000 0.449 530 W C 0.155 176.619 176.519 -0.093 0.000 0.787 530 W CA -0.458 56.804 57.345 -0.138 0.000 1.729 530 W CB 0.845 30.202 29.460 -0.172 0.000 1.802 530 W HN 0.250 nan 8.180 nan 0.000 0.257 531 Q N 2.752 122.652 119.800 0.165 0.000 2.337 531 Q HA 0.059 4.399 4.340 -0.000 0.000 0.255 531 Q C 0.220 176.282 176.000 0.103 0.000 0.997 531 Q CA -0.081 55.779 55.803 0.094 0.000 0.925 531 Q CB 0.877 29.646 28.738 0.053 0.000 1.212 531 Q HN 0.562 nan 8.270 nan 0.000 0.436 532 E N 2.282 122.517 120.200 0.058 0.000 2.338 532 E HA 0.314 4.664 4.350 -0.000 0.000 0.272 532 E C -0.752 175.890 176.600 0.069 0.000 1.029 532 E CA -0.271 56.164 56.400 0.059 0.000 0.872 532 E CB 1.021 30.728 29.700 0.012 0.000 1.015 532 E HN 0.133 nan 8.360 nan 0.000 0.417 533 K N 3.748 124.200 120.400 0.087 0.000 2.378 533 K HA 0.375 4.694 4.320 -0.000 0.000 0.252 533 K C -2.505 174.151 176.600 0.092 0.000 0.931 533 K CA -2.419 53.916 56.287 0.081 0.000 0.794 533 K CB 1.922 34.471 32.500 0.081 0.000 1.181 533 K HN 0.496 nan 8.250 nan 0.000 0.425 534 P HA 0.067 nan 4.420 nan 0.000 0.270 534 P C -0.795 176.570 177.300 0.108 0.000 1.223 534 P CA -0.340 62.821 63.100 0.101 0.000 0.785 534 P CB 0.843 32.593 31.700 0.083 0.000 0.923 535 L N 2.811 124.115 121.223 0.134 0.000 2.372 535 L HA 0.386 4.726 4.340 -0.000 0.000 0.274 535 L C -0.197 176.777 176.870 0.172 0.000 0.988 535 L CA -0.746 54.170 54.840 0.127 0.000 0.833 535 L CB 0.726 42.802 42.059 0.027 0.000 1.236 535 L HN 0.554 nan 8.230 nan 0.000 0.410 536 c N 3.331 122.024 118.600 0.156 0.000 2.370 536 c HA 0.685 5.255 4.570 -0.000 0.000 0.354 536 c C -0.144 174.044 174.090 0.163 0.000 1.218 536 c CA -1.125 55.282 56.329 0.130 0.000 2.154 536 c CB 0.723 43.248 42.510 0.024 0.000 2.391 536 c HN 0.638 nan 8.230 nan 0.000 0.540 537 L N 3.155 124.477 121.223 0.165 0.000 2.307 537 L HA 0.818 5.157 4.340 -0.000 0.000 0.282 537 L C 0.702 177.637 176.870 0.108 0.000 1.051 537 L CA 0.407 55.342 54.840 0.157 0.000 0.804 537 L CB 0.970 43.155 42.059 0.209 0.000 1.197 537 L HN 1.179 nan 8.230 nan 0.000 0.431 538 G N 0.191 109.044 108.800 0.088 0.000 2.682 538 G HA2 0.450 4.410 3.960 -0.000 0.000 0.300 538 G HA3 0.450 4.410 3.960 -0.000 0.000 0.300 538 G C -1.109 173.821 174.900 0.049 0.000 1.391 538 G CA -0.458 44.696 45.100 0.089 0.000 0.990 538 G HN 0.438 nan 8.290 nan 0.000 0.501 539 T N 0.216 114.798 114.554 0.045 0.000 2.749 539 T HA 0.566 4.916 4.350 -0.000 0.000 0.295 539 T C 0.167 174.871 174.700 0.007 0.000 0.936 539 T CA -0.212 61.886 62.100 -0.003 0.000 1.060 539 T CB 0.066 68.935 68.868 0.002 0.000 0.904 539 T HN 0.913 nan 8.240 nan 0.000 0.500 540 S N 3.684 119.376 115.700 -0.014 0.000 2.733 540 S HA 0.740 5.210 4.470 -0.000 0.000 0.294 540 S C 0.683 175.271 174.600 -0.020 0.000 1.149 540 S CA -0.378 57.813 58.200 -0.016 0.000 1.034 540 S CB 1.142 64.327 63.200 -0.024 0.000 1.015 540 S HN 1.473 nan 8.310 nan 0.000 0.486 541 G N 3.025 111.817 108.800 -0.013 0.000 2.531 541 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.274 541 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.274 541 G C 0.741 175.636 174.900 -0.008 0.000 1.159 541 G CA 0.481 45.575 45.100 -0.010 0.000 0.969 541 G HN 1.997 nan 8.290 nan 0.000 0.554 542 S N -1.253 114.442 115.700 -0.008 0.000 2.572 542 S HA 0.400 4.870 4.470 -0.000 0.000 0.228 542 S C 0.791 175.379 174.600 -0.020 0.000 0.963 542 S CA 0.929 59.127 58.200 -0.005 0.000 0.939 542 S CB -0.108 63.096 63.200 0.007 0.000 0.804 542 S HN 1.661 nan 8.310 nan 0.000 0.480 543 c N 3.880 122.461 118.600 -0.031 0.000 2.265 543 c HA 0.635 5.205 4.570 -0.000 0.000 0.332 543 c C 0.296 174.335 174.090 -0.084 0.000 1.248 543 c CA -0.750 55.554 56.329 -0.041 0.000 1.727 543 c CB -0.538 41.956 42.510 -0.027 0.000 2.348 543 c HN 0.561 nan 8.230 nan 0.000 0.519 544 R N 3.675 124.078 120.500 -0.161 0.000 2.787 544 R HA 0.474 4.813 4.340 -0.000 0.000 0.271 544 R C 0.806 176.922 176.300 -0.306 0.000 0.993 544 R CA -0.515 55.381 56.100 -0.339 0.000 0.993 544 R CB 1.156 31.024 30.300 -0.721 0.000 1.155 544 R HN 0.852 nan 8.270 nan 0.000 0.486 545 G N 1.153 109.796 108.800 -0.261 0.000 3.440 545 G HA2 0.178 4.138 3.960 -0.000 0.000 0.263 545 G HA3 0.178 4.138 3.960 -0.000 0.000 0.263 545 G C -0.491 174.465 174.900 0.094 0.000 1.236 545 G CA 0.209 45.297 45.100 -0.019 0.000 0.927 545 G HN 0.596 nan 8.290 nan 0.000 0.530 546 Y N -2.226 118.124 120.300 0.083 0.000 2.689 546 Y HA 0.746 5.296 4.550 -0.000 0.000 0.333 546 Y C -1.201 174.717 175.900 0.031 0.000 1.208 546 Y CA -2.822 55.293 58.100 0.024 0.000 1.055 546 Y CB 1.010 39.423 38.460 -0.077 0.000 1.304 546 Y HN 0.074 nan 8.280 nan 0.000 0.455 547 F N -0.557 119.405 119.950 0.020 0.000 2.662 547 F HA 0.851 5.378 4.527 -0.000 0.000 0.312 547 F C -0.832 174.924 175.800 -0.074 0.000 1.113 547 F CA -1.180 56.603 58.000 -0.360 0.000 0.951 547 F CB 1.327 39.704 39.000 -1.038 0.000 1.344 547 F HN 0.672 nan 8.300 nan 0.000 0.462 548 S N 0.663 116.426 115.700 0.105 0.000 2.610 548 S HA 0.829 5.299 4.470 -0.000 0.000 0.273 548 S C 0.241 174.882 174.600 0.067 0.000 1.274 548 S CA 0.000 58.225 58.200 0.042 0.000 1.023 548 S CB 0.792 64.083 63.200 0.152 0.000 0.962 548 S HN 2.509 nan 8.310 nan 0.000 0.523 549 G N 1.319 110.043 108.800 -0.126 0.000 2.693 549 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.226 549 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.226 549 G C -0.951 173.800 174.900 -0.248 0.000 1.354 549 G CA -0.524 44.469 45.100 -0.178 0.000 0.873 549 G HN 1.054 nan 8.290 nan 0.000 0.562 550 H N -0.629 118.514 119.070 0.122 0.000 2.472 550 H HA 0.510 5.065 4.556 -0.000 0.000 0.338 550 H C 0.630 176.063 175.328 0.175 0.000 1.133 550 H CA -0.563 55.563 56.048 0.129 0.000 1.216 550 H CB 1.175 30.967 29.762 0.051 0.000 1.497 550 H HN 0.520 nan 8.280 nan 0.000 0.500 551 I N 3.689 124.436 120.570 0.294 0.000 2.587 551 I HA -0.121 4.049 4.170 -0.000 0.000 0.284 551 I C 1.268 177.370 176.117 -0.026 0.000 1.134 551 I CA 0.319 61.667 61.300 0.079 0.000 1.410 551 I CB 0.566 38.541 38.000 -0.041 0.000 1.392 551 I HN 0.412 nan 8.210 nan 0.000 0.545 552 L N 5.929 127.114 121.223 -0.063 0.000 2.470 552 L HA 0.428 4.768 4.340 -0.000 0.000 0.219 552 L C 1.019 177.791 176.870 -0.164 0.000 1.071 552 L CA 0.012 54.809 54.840 -0.072 0.000 0.850 552 L CB -0.127 41.926 42.059 -0.010 0.000 1.040 552 L HN 0.768 nan 8.230 nan 0.000 0.475 553 G N -0.779 107.844 108.800 -0.295 0.000 2.548 553 G HA2 0.524 4.484 3.960 -0.000 0.000 0.301 553 G HA3 0.524 4.484 3.960 -0.000 0.000 0.301 553 G C -1.895 172.677 174.900 -0.546 0.000 1.349 553 G CA -0.505 44.369 45.100 -0.377 0.000 0.792 553 G HN -0.166 nan 8.290 nan 0.000 0.481 554 F N -0.631 119.367 119.950 0.081 0.000 2.579 554 F HA 0.788 5.315 4.527 -0.000 0.000 0.324 554 F C 0.803 176.620 175.800 0.028 0.000 1.058 554 F CA -0.363 57.672 58.000 0.057 0.000 0.944 554 F CB 2.733 41.787 39.000 0.091 0.000 1.245 554 F HN 0.745 nan 8.300 nan 0.000 0.477 555 G N 0.131 109.068 108.800 0.227 0.000 2.630 555 G HA2 0.630 4.589 3.960 -0.000 0.000 0.296 555 G HA3 0.630 4.589 3.960 -0.000 0.000 0.296 555 G C -2.127 172.899 174.900 0.211 0.000 1.285 555 G CA -0.564 44.644 45.100 0.180 0.000 0.958 555 G HN 0.610 nan 8.290 nan 0.000 0.479 556 E N 0.199 120.531 120.200 0.219 0.000 2.304 556 E HA 0.248 4.598 4.350 -0.000 0.000 0.277 556 E C -1.379 175.386 176.600 0.275 0.000 0.898 556 E CA -0.674 55.853 56.400 0.213 0.000 0.764 556 E CB 2.095 31.860 29.700 0.109 0.000 1.216 556 E HN 0.335 nan 8.360 nan 0.000 0.419 557 D N 2.242 122.780 120.400 0.231 0.000 2.368 557 D HA -0.021 4.618 4.640 -0.000 0.000 0.240 557 D C 0.863 176.997 176.300 -0.275 0.000 1.169 557 D CA 0.225 54.271 54.000 0.076 0.000 0.906 557 D CB 0.994 41.825 40.800 0.051 0.000 1.187 557 D HN 0.589 nan 8.370 nan 0.000 0.435 558 E N 0.214 120.093 120.200 -0.536 0.000 2.333 558 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 558 E C 1.334 177.681 176.600 -0.423 0.000 1.007 558 E CA 0.672 56.524 56.400 -0.914 0.000 0.845 558 E CB 0.090 29.505 29.700 -0.474 0.000 0.766 558 E HN 0.399 nan 8.360 nan 0.000 0.507 559 L N -1.546 119.535 121.223 -0.237 0.000 2.567 559 L HA 0.265 4.605 4.340 -0.000 0.000 0.225 559 L C 1.451 178.237 176.870 -0.141 0.000 1.119 559 L CA 0.382 55.134 54.840 -0.147 0.000 0.871 559 L CB 0.371 42.375 42.059 -0.091 0.000 1.036 559 L HN 0.301 nan 8.230 nan 0.000 0.459 560 G N -0.197 108.511 108.800 -0.152 0.000 2.157 560 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.239 560 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.239 560 G C 0.124 174.926 174.900 -0.164 0.000 0.982 560 G CA -0.288 44.718 45.100 -0.156 0.000 0.650 560 G HN 0.265 nan 8.290 nan 0.000 0.527 561 E N -0.233 119.917 120.200 -0.085 0.000 2.392 561 E HA 0.551 4.901 4.350 -0.000 0.000 0.259 561 E C 0.662 177.158 176.600 -0.173 0.000 1.108 561 E CA -0.260 56.108 56.400 -0.053 0.000 0.916 561 E CB 1.627 31.264 29.700 -0.105 0.000 0.989 561 E HN 0.292 nan 8.360 nan 0.000 0.432 562 V N 1.511 121.243 119.914 -0.302 0.000 2.919 562 V HA 0.457 4.576 4.120 -0.000 0.000 0.316 562 V C -0.840 174.876 176.094 -0.630 0.000 1.077 562 V CA -0.729 61.298 62.300 -0.455 0.000 0.977 562 V CB 1.106 32.492 31.823 -0.729 0.000 1.039 562 V HN 0.533 nan 8.190 nan 0.000 0.441 563 Y N 1.825 122.001 120.300 -0.208 0.000 2.576 563 Y HA 0.729 5.279 4.550 -0.000 0.000 0.346 563 Y C 0.052 175.964 175.900 0.021 0.000 1.018 563 Y CA -0.975 57.083 58.100 -0.070 0.000 1.050 563 Y CB 1.968 40.407 38.460 -0.034 0.000 1.280 563 Y HN 0.601 nan 8.280 nan 0.000 0.474 564 I N 0.345 121.038 120.570 0.205 0.000 2.562 564 I HA 0.753 4.923 4.170 -0.000 0.000 0.301 564 I C -1.633 174.543 176.117 0.099 0.000 1.003 564 I CA -1.102 60.266 61.300 0.113 0.000 1.127 564 I CB 1.854 39.830 38.000 -0.039 0.000 1.304 564 I HN 0.347 nan 8.210 nan 0.000 0.446 565 L N 4.716 125.937 121.223 -0.005 0.000 2.341 565 L HA 0.615 4.954 4.340 -0.000 0.000 0.278 565 L C 0.047 176.947 176.870 0.050 0.000 1.005 565 L CA -0.018 54.841 54.840 0.031 0.000 0.818 565 L CB 1.902 43.956 42.059 -0.008 0.000 1.259 565 L HN 0.869 nan 8.230 nan 0.000 0.418 566 S N 1.103 116.894 115.700 0.151 0.000 2.570 566 S HA 0.928 5.397 4.470 -0.000 0.000 0.286 566 S C -0.717 173.978 174.600 0.159 0.000 1.099 566 S CA -0.654 57.669 58.200 0.205 0.000 0.913 566 S CB 2.154 65.595 63.200 0.403 0.000 1.085 566 S HN 0.520 nan 8.310 nan 0.000 0.480 567 S N 0.211 115.995 115.700 0.140 0.000 2.625 567 S HA 0.885 5.355 4.470 -0.000 0.000 0.271 567 S C -0.827 173.832 174.600 0.098 0.000 1.161 567 S CA -0.098 58.160 58.200 0.096 0.000 0.820 567 S CB 1.363 64.599 63.200 0.061 0.000 1.137 567 S HN 1.581 nan 8.310 nan 0.000 0.470 568 S N 1.254 116.991 115.700 0.063 0.000 2.911 568 S HA 0.577 5.047 4.470 -0.000 0.000 0.319 568 S C 0.366 175.002 174.600 0.061 0.000 1.154 568 S CA -0.884 57.361 58.200 0.075 0.000 0.857 568 S CB 0.881 64.067 63.200 -0.022 0.000 1.279 568 S HN 0.647 nan 8.310 nan 0.000 0.593 569 K N 0.723 121.159 120.400 0.060 0.000 2.076 569 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 569 K C 2.211 178.816 176.600 0.009 0.000 1.051 569 K CA 1.137 57.442 56.287 0.030 0.000 0.949 569 K CB -0.583 31.937 32.500 0.033 0.000 0.726 569 K HN 0.461 nan 8.250 nan 0.000 0.443 570 S N 1.420 117.125 115.700 0.009 0.000 2.383 570 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 570 S C 1.909 176.509 174.600 -0.001 0.000 1.030 570 S CA 1.384 59.585 58.200 0.002 0.000 1.002 570 S CB -0.079 63.120 63.200 -0.001 0.000 0.829 570 S HN 0.246 nan 8.310 nan 0.000 0.467 571 M N 0.108 119.709 119.600 0.002 0.000 2.334 571 M HA -0.031 4.449 4.480 -0.000 0.000 0.266 571 M C 2.156 178.439 176.300 -0.030 0.000 1.082 571 M CA 0.944 56.245 55.300 0.002 0.000 1.141 571 M CB -0.253 32.360 32.600 0.022 0.000 1.380 571 M HN 0.215 nan 8.290 nan 0.000 0.440 572 T N -0.271 114.258 114.554 -0.042 0.000 2.737 572 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 572 T C 1.715 176.303 174.700 -0.188 0.000 1.038 572 T CA 1.084 63.123 62.100 -0.102 0.000 1.144 572 T CB -0.209 68.622 68.868 -0.062 0.000 0.866 572 T HN 0.408 nan 8.240 nan 0.000 0.434 573 Q N 0.323 120.060 119.800 -0.106 0.000 2.170 573 Q HA -0.113 4.226 4.340 -0.000 0.000 0.203 573 Q C 1.891 177.860 176.000 -0.052 0.000 0.976 573 Q CA 1.273 57.025 55.803 -0.086 0.000 0.858 573 Q CB -0.159 28.563 28.738 -0.028 0.000 0.907 573 Q HN 0.430 nan 8.270 nan 0.000 0.433 574 T N -0.689 113.851 114.554 -0.024 0.000 3.088 574 T HA -0.030 4.320 4.350 -0.000 0.000 0.259 574 T C -0.649 174.137 174.700 0.143 0.000 1.122 574 T CA 0.388 62.520 62.100 0.054 0.000 1.095 574 T CB -0.120 68.767 68.868 0.033 0.000 0.930 574 T HN 0.474 nan 8.240 nan 0.000 0.508 575 H N 1.165 120.226 119.070 -0.015 0.000 2.794 575 H HA -0.106 4.450 4.556 -0.000 0.000 0.334 575 H C 0.177 175.489 175.328 -0.028 0.000 1.154 575 H CA 0.360 56.391 56.048 -0.028 0.000 1.129 575 H CB -1.610 28.123 29.762 -0.047 0.000 1.600 575 H HN 0.107 nan 8.280 nan 0.000 0.410 576 N N 0.460 119.185 118.700 0.042 0.000 2.628 576 N HA 0.203 4.943 4.740 -0.000 0.000 0.299 576 N C 0.355 175.874 175.510 0.015 0.000 1.834 576 N CA 0.453 53.519 53.050 0.026 0.000 0.871 576 N CB 0.504 39.007 38.487 0.026 0.000 1.377 576 N HN 0.597 nan 8.380 nan 0.000 0.493 577 G N 0.779 109.584 108.800 0.008 0.000 2.527 577 G HA2 0.331 4.290 3.960 -0.000 0.000 0.248 577 G HA3 0.331 4.290 3.960 -0.000 0.000 0.248 577 G C -0.210 174.679 174.900 -0.018 0.000 1.231 577 G CA -0.134 44.974 45.100 0.013 0.000 0.838 577 G HN 0.119 nan 8.290 nan 0.000 0.570 578 K N 0.662 121.052 120.400 -0.017 0.000 2.318 578 K HA 0.455 4.774 4.320 -0.000 0.000 0.249 578 K C -1.334 175.173 176.600 -0.155 0.000 0.942 578 K CA -1.051 55.143 56.287 -0.155 0.000 0.808 578 K CB 2.688 35.014 32.500 -0.290 0.000 1.189 578 K HN 0.318 nan 8.250 nan 0.000 0.428 579 L N 2.155 123.235 121.223 -0.238 0.000 2.282 579 L HA 0.429 4.768 4.340 -0.000 0.000 0.288 579 L C -1.542 175.216 176.870 -0.187 0.000 1.033 579 L CA -0.312 54.444 54.840 -0.140 0.000 0.807 579 L CB 0.506 42.477 42.059 -0.148 0.000 1.209 579 L HN 0.473 nan 8.230 nan 0.000 0.423 580 Y N 4.025 124.391 120.300 0.110 0.000 2.376 580 Y HA 0.453 5.003 4.550 -0.000 0.000 0.340 580 Y C -0.167 175.812 175.900 0.133 0.000 0.965 580 Y CA -0.642 57.517 58.100 0.098 0.000 1.078 580 Y CB 1.851 40.319 38.460 0.014 0.000 1.193 580 Y HN 0.494 nan 8.280 nan 0.000 0.452 581 K N 4.052 124.578 120.400 0.210 0.000 2.156 581 K HA 0.509 4.828 4.320 -0.000 0.000 0.271 581 K C -0.950 175.580 176.600 -0.116 0.000 0.995 581 K CA -0.438 55.775 56.287 -0.124 0.000 0.890 581 K CB 0.732 33.113 32.500 -0.199 0.000 1.073 581 K HN 0.706 nan 8.250 nan 0.000 0.454 582 I N 4.566 124.999 120.570 -0.228 0.000 2.396 582 I HA 0.095 4.265 4.170 -0.000 0.000 0.289 582 I C -0.310 175.742 176.117 -0.109 0.000 1.056 582 I CA -0.610 60.587 61.300 -0.171 0.000 1.365 582 I CB 1.314 39.152 38.000 -0.269 0.000 1.407 582 I HN 0.309 nan 8.210 nan 0.000 0.509 583 V N 5.406 125.311 119.914 -0.015 0.000 2.769 583 V HA 0.286 4.406 4.120 -0.000 0.000 0.312 583 V C -0.383 175.753 176.094 0.069 0.000 1.058 583 V CA -0.599 61.704 62.300 0.005 0.000 0.952 583 V CB 2.230 34.042 31.823 -0.019 0.000 1.019 583 V HN 0.612 nan 8.190 nan 0.000 0.445 584 D N 4.543 124.940 120.400 -0.004 0.000 2.427 584 D HA 0.381 5.021 4.640 -0.000 0.000 0.226 584 D C -1.692 174.498 176.300 -0.184 0.000 1.076 584 D CA -2.140 51.737 54.000 -0.206 0.000 0.849 584 D CB 2.138 42.844 40.800 -0.157 0.000 1.052 584 D HN 0.204 nan 8.370 nan 0.000 0.515 585 P HA -0.027 nan 4.420 nan 0.000 0.237 585 P C 0.746 177.971 177.300 -0.125 0.000 1.178 585 P CA 0.520 63.540 63.100 -0.133 0.000 0.766 585 P CB 0.521 32.152 31.700 -0.114 0.000 0.876 586 K N -0.784 119.515 120.400 -0.168 0.000 2.305 586 K HA 0.061 4.381 4.320 -0.000 0.000 0.199 586 K C 1.183 177.733 176.600 -0.084 0.000 1.047 586 K CA 0.438 56.652 56.287 -0.123 0.000 0.976 586 K CB 0.172 32.585 32.500 -0.144 0.000 0.765 586 K HN 0.114 nan 8.250 nan 0.000 0.474 587 R N 0.905 121.356 120.500 -0.080 0.000 2.668 587 R HA 0.295 4.635 4.340 -0.000 0.000 0.279 587 R C -2.623 173.655 176.300 -0.036 0.000 0.976 587 R CA -2.242 53.832 56.100 -0.044 0.000 0.978 587 R CB 0.964 31.250 30.300 -0.022 0.000 1.133 587 R HN -0.152 nan 8.270 nan 0.000 0.484 588 P HA -0.029 nan 4.420 nan 0.000 0.268 588 P C 0.721 178.010 177.300 -0.018 0.000 1.208 588 P CA 0.061 63.148 63.100 -0.022 0.000 0.777 588 P CB 0.599 32.288 31.700 -0.018 0.000 0.875 589 L N 0.353 121.565 121.223 -0.018 0.000 2.083 589 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 589 L C 1.189 178.052 176.870 -0.011 0.000 1.083 589 L CA 1.588 56.419 54.840 -0.015 0.000 0.752 589 L CB -0.127 41.923 42.059 -0.015 0.000 0.899 589 L HN 0.429 nan 8.230 nan 0.000 0.433 590 M N 0.156 119.749 119.600 -0.012 0.000 1.980 590 M HA 0.398 4.878 4.480 -0.000 0.000 0.282 590 M C -2.558 173.734 176.300 -0.013 0.000 0.878 590 M CA -2.392 52.900 55.300 -0.012 0.000 0.900 590 M CB 0.903 33.495 32.600 -0.014 0.000 1.577 590 M HN -0.304 nan 8.290 nan 0.000 0.396 591 P HA 0.201 nan 4.420 nan 0.000 0.271 591 P C 0.269 177.558 177.300 -0.017 0.000 1.218 591 P CA -0.090 63.002 63.100 -0.015 0.000 0.780 591 P CB 0.698 32.391 31.700 -0.013 0.000 0.901 592 E N 1.297 121.486 120.200 -0.018 0.000 2.086 592 E HA -0.313 4.037 4.350 -0.000 0.000 0.205 592 E C 1.437 178.023 176.600 -0.022 0.000 1.027 592 E CA 1.977 58.366 56.400 -0.019 0.000 0.830 592 E CB -0.200 29.489 29.700 -0.018 0.000 0.751 592 E HN 0.597 nan 8.360 nan 0.000 0.456 593 E N 0.059 120.243 120.200 -0.026 0.000 2.171 593 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 593 E C 2.008 178.587 176.600 -0.035 0.000 0.997 593 E CA 1.412 57.792 56.400 -0.033 0.000 0.810 593 E CB -0.331 29.343 29.700 -0.043 0.000 0.738 593 E HN 0.291 nan 8.360 nan 0.000 0.467 594 c N 0.747 119.329 118.600 -0.030 0.000 2.481 594 c HA 0.116 4.686 4.570 -0.000 0.000 0.275 594 c C 0.886 174.959 174.090 -0.029 0.000 1.419 594 c CA -0.647 55.664 56.329 -0.030 0.000 1.773 594 c CB -1.017 41.481 42.510 -0.020 0.000 1.862 594 c HN 0.253 nan 8.230 nan 0.000 0.530 595 R N 1.643 122.128 120.500 -0.025 0.000 2.486 595 R HA 0.222 4.562 4.340 -0.000 0.000 0.304 595 R C 0.507 176.792 176.300 -0.025 0.000 0.913 595 R CA 0.167 56.253 56.100 -0.023 0.000 1.124 595 R CB 0.142 30.430 30.300 -0.020 0.000 0.891 595 R HN 0.530 nan 8.270 nan 0.000 0.410 596 A N 2.541 125.346 122.820 -0.025 0.000 2.259 596 A HA 0.428 4.748 4.320 -0.000 0.000 0.278 596 A C 0.103 177.674 177.584 -0.022 0.000 1.107 596 A CA -0.173 51.847 52.037 -0.028 0.000 0.828 596 A CB 1.427 20.409 19.000 -0.031 0.000 1.111 596 A HN 0.560 nan 8.150 nan 0.000 0.498 597 T N 0.005 114.546 114.554 -0.022 0.000 3.348 597 T HA 0.369 4.719 4.350 -0.000 0.000 0.328 597 T C -1.094 173.598 174.700 -0.012 0.000 0.913 597 T CA -0.130 61.961 62.100 -0.015 0.000 1.043 597 T CB 0.235 69.096 68.868 -0.012 0.000 1.021 597 T HN 1.611 nan 8.240 nan 0.000 0.461 598 V N 5.902 125.809 119.914 -0.010 0.000 2.508 598 V HA 0.529 4.649 4.120 -0.000 0.000 0.281 598 V C -0.275 175.823 176.094 0.005 0.000 1.041 598 V CA 0.293 62.590 62.300 -0.006 0.000 1.016 598 V CB 0.885 32.702 31.823 -0.009 0.000 0.984 598 V HN 0.930 nan 8.190 nan 0.000 0.478 599 Q N 8.053 127.860 119.800 0.011 0.000 2.400 599 Q HA 0.453 4.793 4.340 -0.000 0.000 0.255 599 Q C -2.522 173.498 176.000 0.032 0.000 1.008 599 Q CA -1.695 54.119 55.803 0.019 0.000 0.841 599 Q CB 1.524 30.271 28.738 0.016 0.000 1.220 599 Q HN 0.635 nan 8.270 nan 0.000 0.474 600 P HA -0.036 nan 4.420 nan 0.000 0.268 600 P C -0.760 176.577 177.300 0.061 0.000 1.205 600 P CA -0.030 63.111 63.100 0.067 0.000 0.771 600 P CB 0.644 32.388 31.700 0.072 0.000 0.858 601 A N 2.843 125.711 122.820 0.080 0.000 2.561 601 A HA 0.123 4.443 4.320 -0.000 0.000 0.234 601 A C 0.253 177.825 177.584 -0.019 0.000 1.055 601 A CA 0.690 52.747 52.037 0.033 0.000 0.756 601 A CB -0.464 18.542 19.000 0.010 0.000 0.986 601 A HN 0.518 nan 8.150 nan 0.000 0.505 602 Q N 0.150 119.933 119.800 -0.028 0.000 2.394 602 Q HA 0.527 4.867 4.340 -0.000 0.000 0.273 602 Q C 0.077 176.042 176.000 -0.058 0.000 1.089 602 Q CA -0.051 55.729 55.803 -0.037 0.000 0.812 602 Q CB 1.775 30.499 28.738 -0.023 0.000 1.353 602 Q HN 0.880 nan 8.270 nan 0.000 0.438 603 T N -0.182 114.341 114.554 -0.053 0.000 2.932 603 T HA 0.222 4.572 4.350 -0.000 0.000 0.312 603 T C 0.217 174.879 174.700 -0.063 0.000 1.071 603 T CA -0.741 61.326 62.100 -0.055 0.000 1.128 603 T CB 0.241 69.085 68.868 -0.040 0.000 0.984 603 T HN 0.387 nan 8.240 nan 0.000 0.549 604 L N 3.564 124.743 121.223 -0.074 0.000 2.578 604 L HA 0.188 4.528 4.340 -0.000 0.000 0.279 604 L C 1.673 178.506 176.870 -0.062 0.000 1.227 604 L CA 1.289 56.081 54.840 -0.080 0.000 0.900 604 L CB 0.381 42.393 42.059 -0.078 0.000 1.144 604 L HN 1.147 nan 8.230 nan 0.000 0.496 605 T N -2.392 112.127 114.554 -0.059 0.000 3.209 605 T HA 0.161 4.510 4.350 -0.000 0.000 0.295 605 T C 0.423 175.094 174.700 -0.049 0.000 0.977 605 T CA 0.111 62.180 62.100 -0.051 0.000 0.922 605 T CB -0.120 68.722 68.868 -0.042 0.000 1.152 605 T HN 0.556 nan 8.240 nan 0.000 0.527 606 S N 0.876 116.547 115.700 -0.047 0.000 2.549 606 S HA 0.211 4.680 4.470 -0.000 0.000 0.283 606 S C 1.196 175.773 174.600 -0.039 0.000 1.320 606 S CA -0.343 57.837 58.200 -0.033 0.000 1.058 606 S CB 1.438 64.622 63.200 -0.027 0.000 0.882 606 S HN 0.477 nan 8.310 nan 0.000 0.498 607 E N 1.364 121.546 120.200 -0.031 0.000 2.113 607 E HA -0.298 4.052 4.350 -0.000 0.000 0.210 607 E C 2.008 178.548 176.600 -0.099 0.000 1.040 607 E CA 2.066 58.426 56.400 -0.066 0.000 0.847 607 E CB -0.353 29.345 29.700 -0.003 0.000 0.755 607 E HN 0.885 nan 8.360 nan 0.000 0.459 608 c N 0.144 118.758 118.600 0.024 0.000 2.425 608 c HA -0.100 4.470 4.570 -0.000 0.000 0.277 608 c C 3.123 177.212 174.090 -0.002 0.000 1.280 608 c CA 1.493 57.873 56.329 0.084 0.000 1.744 608 c CB -1.253 41.340 42.510 0.138 0.000 1.989 608 c HN 0.637 nan 8.230 nan 0.000 0.491 609 S N 1.152 116.837 115.700 -0.025 0.000 2.359 609 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 609 S C 2.128 176.688 174.600 -0.067 0.000 1.035 609 S CA 1.917 60.094 58.200 -0.038 0.000 1.018 609 S CB -0.491 62.683 63.200 -0.044 0.000 0.876 609 S HN 0.831 nan 8.310 nan 0.000 0.448 610 R N -0.408 120.030 120.500 -0.103 0.000 2.153 610 R HA 0.154 4.494 4.340 -0.000 0.000 0.218 610 R C 1.610 177.803 176.300 -0.178 0.000 1.072 610 R CA 0.829 56.852 56.100 -0.127 0.000 0.990 610 R CB -0.344 29.881 30.300 -0.126 0.000 0.889 610 R HN 0.371 nan 8.270 nan 0.000 0.452 611 L N 0.274 121.331 121.223 -0.276 0.000 2.500 611 L HA 0.173 4.513 4.340 -0.000 0.000 0.219 611 L C 0.641 177.378 176.870 -0.222 0.000 1.057 611 L CA 0.161 54.755 54.840 -0.410 0.000 0.854 611 L CB 0.336 41.798 42.059 -0.994 0.000 1.078 611 L HN 0.205 nan 8.230 nan 0.000 0.480 612 c N 3.801 122.361 118.600 -0.067 0.000 2.345 612 c HA 0.474 5.044 4.570 -0.000 0.000 0.349 612 c C 0.370 174.447 174.090 -0.021 0.000 1.130 612 c CA -0.617 55.765 56.329 0.087 0.000 1.574 612 c CB -1.835 40.779 42.510 0.173 0.000 2.108 612 c HN 0.182 nan 8.230 nan 0.000 0.516 613 R N 3.991 124.445 120.500 -0.077 0.000 2.854 613 R HA 0.418 4.758 4.340 -0.000 0.000 0.271 613 R C 0.291 176.422 176.300 -0.282 0.000 0.996 613 R CA -0.686 55.327 56.100 -0.145 0.000 0.961 613 R CB 0.447 30.660 30.300 -0.144 0.000 1.182 613 R HN 0.859 nan 8.270 nan 0.000 0.479 614 N N -1.200 117.292 118.700 -0.348 0.000 2.869 614 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 614 N C -0.226 175.083 175.510 -0.336 0.000 1.104 614 N CA 0.742 53.440 53.050 -0.586 0.000 0.760 614 N CB -0.465 37.179 38.487 -1.406 0.000 1.108 614 N HN 0.927 nan 8.380 nan 0.000 0.555 615 G N -0.808 107.900 108.800 -0.154 0.000 2.441 615 G HA2 0.440 4.400 3.960 -0.000 0.000 0.294 615 G HA3 0.440 4.400 3.960 -0.000 0.000 0.294 615 G C -1.316 173.593 174.900 0.015 0.000 1.393 615 G CA -0.620 44.440 45.100 -0.066 0.000 0.796 615 G HN 0.231 nan 8.290 nan 0.000 0.494 616 Y N -1.950 118.352 120.300 0.003 0.000 2.496 616 Y HA 0.800 5.350 4.550 -0.000 0.000 0.325 616 Y C 0.224 176.143 175.900 0.031 0.000 1.271 616 Y CA -1.724 56.386 58.100 0.017 0.000 1.368 616 Y CB 1.473 39.951 38.460 0.030 0.000 1.415 616 Y HN 0.779 nan 8.280 nan 0.000 0.527 617 c N 2.862 121.585 118.600 0.205 0.000 2.432 617 c HA 0.571 5.141 4.570 -0.000 0.000 0.334 617 c C 0.081 174.293 174.090 0.203 0.000 1.155 617 c CA 0.126 56.512 56.329 0.096 0.000 1.335 617 c CB -0.366 42.190 42.510 0.077 0.000 1.964 617 c HN 1.162 nan 8.230 nan 0.000 0.444 618 T N 3.793 118.450 114.554 0.171 0.000 2.828 618 T HA 0.364 4.714 4.350 -0.000 0.000 0.290 618 T C -1.638 173.150 174.700 0.147 0.000 1.019 618 T CA -0.871 61.366 62.100 0.229 0.000 1.031 618 T CB 0.893 69.882 68.868 0.202 0.000 1.001 618 T HN 0.521 nan 8.240 nan 0.000 0.531 619 P HA -0.037 nan 4.420 nan 0.000 0.221 619 P C 1.411 178.708 177.300 -0.006 0.000 1.145 619 P CA 1.061 64.163 63.100 0.003 0.000 0.795 619 P CB -0.263 31.452 31.700 0.025 0.000 0.775 620 T N -5.914 108.685 114.554 0.075 0.000 3.129 620 T HA 0.341 4.691 4.350 -0.000 0.000 0.251 620 T C 1.512 176.244 174.700 0.054 0.000 1.117 620 T CA 0.450 62.592 62.100 0.070 0.000 1.034 620 T CB -0.690 68.233 68.868 0.092 0.000 0.968 620 T HN 0.216 nan 8.240 nan 0.000 0.526 621 G N 1.269 110.101 108.800 0.053 0.000 2.157 621 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 621 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 621 G C -0.008 174.926 174.900 0.058 0.000 0.982 621 G CA 0.007 45.142 45.100 0.058 0.000 0.650 621 G HN 0.696 nan 8.290 nan 0.000 0.527 622 K N 0.703 121.122 120.400 0.033 0.000 2.379 622 K HA 0.380 4.700 4.320 -0.000 0.000 0.284 622 K C 0.550 177.115 176.600 -0.059 0.000 1.044 622 K CA -0.199 56.076 56.287 -0.019 0.000 0.974 622 K CB 0.460 32.947 32.500 -0.021 0.000 0.962 622 K HN 0.296 nan 8.250 nan 0.000 0.474 623 c N 5.417 123.957 118.600 -0.100 0.000 2.527 623 c HA 0.389 4.959 4.570 -0.000 0.000 0.396 623 c C -0.133 173.808 174.090 -0.248 0.000 1.289 623 c CA -0.529 55.721 56.329 -0.130 0.000 2.047 623 c CB -0.894 41.584 42.510 -0.053 0.000 2.568 623 c HN 0.794 nan 8.230 nan 0.000 0.573 624 c N 5.923 124.268 118.600 -0.425 0.000 2.364 624 c HA 0.501 5.071 4.570 -0.000 0.000 0.324 624 c C 0.046 173.898 174.090 -0.397 0.000 1.234 624 c CA -0.833 55.163 56.329 -0.554 0.000 1.417 624 c CB -0.548 41.241 42.510 -1.202 0.000 2.101 624 c HN 0.997 nan 8.230 nan 0.000 0.466 625 c N 3.143 121.647 118.600 -0.160 0.000 2.452 625 c HA 0.568 5.137 4.570 -0.000 0.000 0.379 625 c C 0.967 175.104 174.090 0.078 0.000 1.275 625 c CA -0.367 55.953 56.329 -0.014 0.000 2.056 625 c CB 0.076 42.637 42.510 0.086 0.000 2.506 625 c HN 0.990 nan 8.230 nan 0.000 0.560 626 S N 3.048 118.827 115.700 0.131 0.000 2.580 626 S HA 0.281 4.750 4.470 -0.000 0.000 0.274 626 S C -2.702 172.066 174.600 0.280 0.000 1.329 626 S CA -0.931 57.389 58.200 0.199 0.000 1.036 626 S CB -0.301 63.003 63.200 0.175 0.000 0.919 626 S HN 0.621 nan 8.310 nan 0.000 0.515 627 P HA 0.068 nan 4.420 nan 0.000 0.255 627 P C 0.871 178.237 177.300 0.111 0.000 1.141 627 P CA 1.913 65.089 63.100 0.127 0.000 0.767 627 P CB -0.648 31.104 31.700 0.087 0.000 0.726 628 G N 0.941 109.748 108.800 0.012 0.000 2.141 628 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.195 628 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.195 628 G C -0.764 173.853 174.900 -0.473 0.000 1.012 628 G CA -0.838 44.133 45.100 -0.215 0.000 0.696 628 G HN 0.403 nan 8.290 nan 0.000 0.508 629 W N -0.062 121.235 121.300 -0.005 0.000 3.107 629 W HA 0.672 5.332 4.660 -0.000 0.000 0.331 629 W C 0.170 176.677 176.519 -0.020 0.000 1.204 629 W CA -0.544 56.797 57.345 -0.008 0.000 1.184 629 W CB 1.265 30.724 29.460 -0.002 0.000 1.421 629 W HN 0.394 nan 8.180 nan 0.000 0.544 630 E N 1.019 121.355 120.200 0.227 0.000 2.446 630 E HA 0.822 5.171 4.350 -0.000 0.000 0.269 630 E C 0.049 176.704 176.600 0.091 0.000 0.977 630 E CA -1.084 55.379 56.400 0.105 0.000 0.854 630 E CB 1.727 31.453 29.700 0.043 0.000 1.545 630 E HN 0.812 nan 8.360 nan 0.000 0.448 631 G N 0.470 109.283 108.800 0.021 0.000 2.707 631 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 631 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 631 G C -0.162 174.681 174.900 -0.094 0.000 1.315 631 G CA -0.074 45.020 45.100 -0.009 0.000 0.832 631 G HN 0.563 nan 8.290 nan 0.000 0.573 632 D N -0.344 119.950 120.400 -0.176 0.000 2.133 632 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 632 D C 1.699 177.553 176.300 -0.745 0.000 0.997 632 D CA 2.053 55.761 54.000 -0.487 0.000 0.840 632 D CB -0.104 40.359 40.800 -0.562 0.000 0.947 632 D HN 0.366 nan 8.370 nan 0.000 0.452 633 F N -0.707 119.230 119.950 -0.023 0.000 2.805 633 F HA 0.233 4.760 4.527 -0.000 0.000 0.317 633 F C 0.279 176.039 175.800 -0.067 0.000 1.146 633 F CA -0.620 57.351 58.000 -0.049 0.000 1.265 633 F CB 0.139 39.111 39.000 -0.047 0.000 0.992 633 F HN -0.169 nan 8.300 nan 0.000 0.511 634 c N 1.132 119.763 118.600 0.052 0.000 4.167 634 c HA -0.225 4.345 4.570 -0.000 0.000 0.302 634 c C 1.824 175.927 174.090 0.022 0.000 1.384 634 c CA 0.355 56.713 56.329 0.048 0.000 2.041 634 c CB -2.489 39.987 42.510 -0.057 0.000 1.303 634 c HN 0.628 nan 8.230 nan 0.000 0.718 635 R N -0.949 119.633 120.500 0.137 0.000 2.282 635 R HA 0.057 4.397 4.340 -0.000 0.000 0.195 635 R C 0.644 177.178 176.300 0.390 0.000 0.909 635 R CA 0.334 56.525 56.100 0.152 0.000 1.039 635 R CB 0.109 30.479 30.300 0.117 0.000 1.015 635 R HN 0.559 nan 8.270 nan 0.000 0.513 636 T N 1.723 116.495 114.554 0.365 0.000 2.771 636 T HA 0.438 4.788 4.350 -0.000 0.000 0.291 636 T C -0.261 174.587 174.700 0.247 0.000 0.954 636 T CA -0.334 61.927 62.100 0.268 0.000 1.045 636 T CB 1.557 70.501 68.868 0.126 0.000 0.917 636 T HN 0.163 nan 8.240 nan 0.000 0.484 637 A N 4.336 127.125 122.820 -0.052 0.000 2.331 637 A HA 0.498 4.817 4.320 -0.000 0.000 0.283 637 A C 0.234 177.631 177.584 -0.313 0.000 1.142 637 A CA -0.661 51.050 52.037 -0.545 0.000 0.812 637 A CB 0.360 18.894 19.000 -0.777 0.000 1.074 637 A HN 0.793 nan 8.150 nan 0.000 0.497 638 K N 0.809 121.005 120.400 -0.340 0.000 2.174 638 K HA 0.433 4.753 4.320 -0.000 0.000 0.275 638 K C -1.155 175.322 176.600 -0.205 0.000 1.015 638 K CA -0.226 55.938 56.287 -0.205 0.000 0.933 638 K CB 1.220 33.628 32.500 -0.154 0.000 1.025 638 K HN 0.613 nan 8.250 nan 0.000 0.463 639 c N 2.750 121.264 118.600 -0.143 0.000 2.316 639 c HA 0.164 4.734 4.570 -0.000 0.000 0.324 639 c C 1.464 175.497 174.090 -0.095 0.000 1.226 639 c CA -0.641 55.614 56.329 -0.123 0.000 1.450 639 c CB 0.192 42.636 42.510 -0.111 0.000 2.123 639 c HN 0.927 nan 8.230 nan 0.000 0.454 640 E N 2.050 122.198 120.200 -0.086 0.000 2.038 640 E HA -0.102 4.247 4.350 -0.000 0.000 0.195 640 E C -1.385 175.178 176.600 -0.062 0.000 1.000 640 E CA 1.193 57.552 56.400 -0.068 0.000 0.803 640 E CB -0.404 29.260 29.700 -0.059 0.000 0.750 640 E HN 0.616 nan 8.360 nan 0.000 0.448 641 P HA 0.256 nan 4.420 nan 0.000 0.297 641 P C -1.183 176.070 177.300 -0.078 0.000 1.331 641 P CA -0.214 62.846 63.100 -0.066 0.000 0.803 641 P CB 1.565 33.230 31.700 -0.059 0.000 0.929 642 A N 2.862 125.632 122.820 -0.085 0.000 2.466 642 A HA 0.169 4.488 4.320 -0.000 0.000 0.238 642 A C 0.397 177.916 177.584 -0.109 0.000 1.074 642 A CA -0.279 51.702 52.037 -0.094 0.000 0.774 642 A CB -0.224 18.720 19.000 -0.093 0.000 1.015 642 A HN 0.711 nan 8.150 nan 0.000 0.498 643 c N 2.873 121.409 118.600 -0.107 0.000 2.632 643 c HA 0.382 4.952 4.570 -0.000 0.000 0.415 643 c C 1.049 175.039 174.090 -0.166 0.000 1.332 643 c CA -0.710 55.550 56.329 -0.115 0.000 1.874 643 c CB -0.934 41.523 42.510 -0.088 0.000 2.596 643 c HN 0.784 nan 8.230 nan 0.000 0.590 644 R N 1.671 122.030 120.500 -0.235 0.000 2.553 644 R HA 0.273 4.613 4.340 -0.000 0.000 0.263 644 R C 0.284 176.330 176.300 -0.424 0.000 1.066 644 R CA -0.468 55.373 56.100 -0.430 0.000 1.135 644 R CB 0.215 30.107 30.300 -0.680 0.000 1.148 644 R HN 0.910 nan 8.270 nan 0.000 0.558 645 H N -0.248 118.653 119.070 -0.281 0.000 2.677 645 H HA -0.156 4.400 4.556 -0.000 0.000 0.321 645 H C 0.932 176.038 175.328 -0.371 0.000 1.171 645 H CA 0.846 56.606 56.048 -0.480 0.000 1.139 645 H CB -1.892 27.233 29.762 -1.061 0.000 1.515 645 H HN 1.110 nan 8.280 nan 0.000 0.423 646 G N -0.771 107.939 108.800 -0.150 0.000 2.258 646 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.274 646 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.274 646 G C 0.856 175.711 174.900 -0.075 0.000 1.021 646 G CA 0.871 45.911 45.100 -0.099 0.000 0.798 646 G HN 1.061 nan 8.290 nan 0.000 0.507 647 G N -1.332 107.418 108.800 -0.083 0.000 2.444 647 G HA2 0.618 4.578 3.960 -0.000 0.000 0.268 647 G HA3 0.618 4.578 3.960 -0.000 0.000 0.268 647 G C 0.102 174.976 174.900 -0.044 0.000 1.203 647 G CA -0.007 45.065 45.100 -0.047 0.000 0.835 647 G HN 0.857 nan 8.290 nan 0.000 0.543 648 V N 0.766 120.665 119.914 -0.025 0.000 2.539 648 V HA 0.221 4.340 4.120 -0.000 0.000 0.292 648 V C 0.449 176.523 176.094 -0.034 0.000 1.045 648 V CA -0.882 61.404 62.300 -0.025 0.000 0.945 648 V CB 1.626 33.445 31.823 -0.006 0.000 0.993 648 V HN 0.824 nan 8.190 nan 0.000 0.464 649 c N 5.925 124.496 118.600 -0.049 0.000 2.183 649 c HA 0.331 4.901 4.570 -0.000 0.000 0.409 649 c C 1.692 175.737 174.090 -0.075 0.000 1.022 649 c CA -0.283 56.000 56.329 -0.077 0.000 1.367 649 c CB -1.616 40.830 42.510 -0.106 0.000 1.650 649 c HN 0.799 nan 8.230 nan 0.000 0.499 650 V N 3.700 123.587 119.914 -0.045 0.000 2.358 650 V HA 0.071 4.190 4.120 -0.000 0.000 0.246 650 V C 1.243 177.323 176.094 -0.024 0.000 1.047 650 V CA 1.259 63.556 62.300 -0.004 0.000 1.035 650 V CB -0.795 31.042 31.823 0.023 0.000 0.658 650 V HN 0.744 nan 8.190 nan 0.000 0.452 651 R N -0.423 120.017 120.500 -0.100 0.000 2.912 651 R HA 0.515 4.854 4.340 -0.000 0.000 0.262 651 R C -2.958 173.135 176.300 -0.345 0.000 1.057 651 R CA -2.369 53.616 56.100 -0.191 0.000 0.981 651 R CB 1.567 31.852 30.300 -0.026 0.000 1.201 651 R HN 0.060 nan 8.270 nan 0.000 0.484 652 P HA 0.040 nan 4.420 nan 0.000 0.262 652 P C -0.789 176.381 177.300 -0.218 0.000 1.199 652 P CA 0.561 63.400 63.100 -0.434 0.000 0.763 652 P CB 0.252 31.684 31.700 -0.447 0.000 0.790 653 N N -0.184 118.407 118.700 -0.182 0.000 2.815 653 N HA -0.234 4.506 4.740 -0.000 0.000 0.247 653 N C -0.036 175.424 175.510 -0.083 0.000 1.030 653 N CA 1.343 54.326 53.050 -0.113 0.000 0.881 653 N CB -1.120 37.316 38.487 -0.086 0.000 1.134 653 N HN 0.474 nan 8.380 nan 0.000 0.582 654 K N 0.391 120.736 120.400 -0.091 0.000 2.185 654 K HA 0.503 4.823 4.320 -0.000 0.000 0.269 654 K C -0.823 175.745 176.600 -0.054 0.000 0.987 654 K CA -0.461 55.793 56.287 -0.055 0.000 0.865 654 K CB 0.937 33.414 32.500 -0.038 0.000 1.090 654 K HN 0.128 nan 8.250 nan 0.000 0.450 655 c N 4.365 122.946 118.600 -0.033 0.000 2.351 655 c HA 0.403 4.972 4.570 -0.000 0.000 0.326 655 c C -0.048 174.039 174.090 -0.004 0.000 1.272 655 c CA -1.036 55.276 56.329 -0.028 0.000 1.650 655 c CB 0.282 42.774 42.510 -0.030 0.000 2.257 655 c HN 0.722 nan 8.230 nan 0.000 0.505 656 L N 3.184 124.407 121.223 -0.001 0.000 2.265 656 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 656 L C -0.326 176.558 176.870 0.024 0.000 1.058 656 L CA 0.057 54.907 54.840 0.017 0.000 0.809 656 L CB 0.344 42.414 42.059 0.017 0.000 1.179 656 L HN 0.834 nan 8.230 nan 0.000 0.429 657 c N 3.948 122.577 118.600 0.047 0.000 2.335 657 c HA 0.450 5.020 4.570 -0.000 0.000 0.363 657 c C 0.311 174.460 174.090 0.098 0.000 1.198 657 c CA -1.010 55.365 56.329 0.077 0.000 2.279 657 c CB 1.461 44.042 42.510 0.119 0.000 2.334 657 c HN 0.678 nan 8.230 nan 0.000 0.559 658 K N 1.008 121.490 120.400 0.138 0.000 2.098 658 K HA 0.282 4.602 4.320 -0.000 0.000 0.261 658 K C -0.279 176.475 176.600 0.257 0.000 0.987 658 K CA -0.546 55.841 56.287 0.167 0.000 0.916 658 K CB 0.874 33.458 32.500 0.139 0.000 1.039 658 K HN 0.556 nan 8.250 nan 0.000 0.455 659 K N 0.183 120.684 120.400 0.168 0.000 2.530 659 K HA -0.123 4.197 4.320 -0.000 0.000 0.280 659 K C 0.739 177.387 176.600 0.081 0.000 1.004 659 K CA 1.521 57.874 56.287 0.110 0.000 1.071 659 K CB -0.080 32.460 32.500 0.067 0.000 0.876 659 K HN 0.863 nan 8.250 nan 0.000 0.487 660 G N 3.171 111.953 108.800 -0.031 0.000 2.157 660 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 660 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 660 G C -0.788 173.819 174.900 -0.488 0.000 0.979 660 G CA 0.104 45.058 45.100 -0.243 0.000 0.650 660 G HN 0.600 nan 8.290 nan 0.000 0.529 661 Y N 0.037 120.390 120.300 0.088 0.000 2.402 661 Y HA 0.654 5.204 4.550 -0.000 0.000 0.325 661 Y C 0.646 176.601 175.900 0.091 0.000 1.009 661 Y CA -0.991 57.169 58.100 0.100 0.000 1.278 661 Y CB 0.945 39.478 38.460 0.122 0.000 1.105 661 Y HN 0.153 nan 8.280 nan 0.000 0.476 662 L N 2.345 123.679 121.223 0.186 0.000 2.431 662 L HA 0.952 5.292 4.340 -0.000 0.000 0.260 662 L C 0.707 177.690 176.870 0.188 0.000 1.098 662 L CA -0.620 54.313 54.840 0.155 0.000 0.800 662 L CB 1.204 43.332 42.059 0.116 0.000 1.210 662 L HN 0.771 nan 8.230 nan 0.000 0.465 663 G N 0.122 109.015 108.800 0.155 0.000 2.587 663 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 663 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 663 G C -2.494 172.455 174.900 0.082 0.000 1.236 663 G CA -0.745 44.448 45.100 0.155 0.000 0.820 663 G HN 0.419 nan 8.290 nan 0.000 0.645 664 P HA -0.103 nan 4.420 nan 0.000 0.217 664 P C 1.225 178.524 177.300 -0.001 0.000 1.151 664 P CA 1.696 64.811 63.100 0.024 0.000 0.849 664 P CB 0.115 31.826 31.700 0.018 0.000 0.787 665 Q N -2.626 117.162 119.800 -0.020 0.000 2.165 665 Q HA 0.246 4.586 4.340 -0.000 0.000 0.245 665 Q C -0.170 175.799 176.000 -0.052 0.000 0.841 665 Q CA -0.036 55.736 55.803 -0.052 0.000 1.078 665 Q CB -0.619 28.066 28.738 -0.088 0.000 1.169 665 Q HN 0.096 nan 8.270 nan 0.000 0.475 666 c N 0.694 119.306 118.600 0.020 0.000 4.365 666 c HA -0.208 4.362 4.570 -0.000 0.000 0.299 666 c C 1.768 175.938 174.090 0.133 0.000 1.409 666 c CA 1.067 57.464 56.329 0.113 0.000 2.007 666 c CB -2.467 40.100 42.510 0.094 0.000 1.264 666 c HN 0.729 nan 8.230 nan 0.000 0.777 667 E N 0.178 120.365 120.200 -0.022 0.000 2.107 667 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 667 E C 0.776 177.290 176.600 -0.143 0.000 0.982 667 E CA 0.834 57.112 56.400 -0.202 0.000 0.809 667 E CB 0.040 29.484 29.700 -0.427 0.000 0.756 667 E HN 0.864 nan 8.360 nan 0.000 0.459 668 H N -1.081 118.090 119.070 0.168 0.000 2.595 668 H HA 0.309 4.864 4.556 -0.000 0.000 0.346 668 H C 0.160 175.509 175.328 0.035 0.000 1.181 668 H CA -0.174 55.898 56.048 0.039 0.000 1.242 668 H CB 1.774 31.482 29.762 -0.091 0.000 1.652 668 H HN 0.185 nan 8.280 nan 0.000 0.548 669 H N -0.305 118.645 119.070 -0.201 0.000 2.258 669 H 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