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 2wft_1_B DATA FIRST_RESID 214 DATA SEQUENCE HNcFcIQEVV SGLRQPVGAL HSGDGSQRLF ILEKEGYVKI LTPEGEIFKE DATA SEQUENCE PYLDIHKLVQ SGIKGGDERG LLSLAFHPNY KKNGKLYVSY TTNXXXXXXX DATA SEQUENCE PHDHILRVVE YTVSRKNPHQ VDLRTARVFL EVAELHRKHL GGQLLFGPDG DATA SEQUENCE FLYIILGDGM ITLDDMEEMD GLSDFTGSVL RLDVDTDMcN VPYSIPRSNP DATA SEQUENCE HFXXXXXPPE VFAHGLHDPG RcAVDRXXXX XXXXLTILcS DSNXXXXSSA DATA SEQUENCE RIXXXXXXXX XXXXXXXXXX XXXXXGPLVG GFVYRGcQSE RLYGSYVFGD DATA SEQUENCE RNGNFLTLQQ SPVXXQWQEK PLcLGTSGSc RGYFSGHILG FGEDELGEVY DATA SEQUENCE ILSSSKSMTQ THNGKLYKIV DPKRPLMPEE cRATVQPAQT LTSEcSRLcR DATA SEQUENCE NGYcTPTGKc ccSPGWEGDF cRTAKcEPAc RHGGVcVRPN KcLcKKGYLG DATA SEQUENCE PQcEQVDR 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 0.000 175.289 175.328 -0.065 0.000 0.993 214 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 214 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 215 N N -1.054 117.595 118.700 -0.085 0.000 1.975 215 N HA 0.134 4.874 4.740 -0.000 0.000 0.220 215 N C -0.643 174.748 175.510 -0.198 0.000 1.413 215 N CA 0.398 53.369 53.050 -0.133 0.000 0.722 215 N CB 0.533 38.980 38.487 -0.068 0.000 1.151 215 N HN 0.754 nan 8.380 nan 0.000 0.557 216 c N 0.824 119.333 118.600 -0.152 0.000 2.639 216 c HA 0.411 4.981 4.570 -0.000 0.000 0.360 216 c C 0.820 174.739 174.090 -0.286 0.000 1.351 216 c CA 0.113 56.383 56.329 -0.098 0.000 2.408 216 c CB -0.405 42.092 42.510 -0.022 0.000 2.517 216 c HN 0.140 nan 8.230 nan 0.000 0.696 217 F N -0.026 119.882 119.950 -0.069 0.000 2.557 217 F HA 0.615 5.142 4.527 -0.000 0.000 0.336 217 F C 0.768 176.514 175.800 -0.090 0.000 1.058 217 F CA -0.367 57.573 58.000 -0.099 0.000 0.988 217 F CB 0.913 39.821 39.000 -0.153 0.000 1.275 217 F HN 0.764 nan 8.300 nan 0.000 0.488 218 c N 0.082 118.744 118.600 0.104 0.000 2.973 218 c HA 0.901 5.471 4.570 -0.000 0.000 0.329 218 c C -0.854 173.234 174.090 -0.004 0.000 1.327 218 c CA -1.080 55.263 56.329 0.023 0.000 1.632 218 c CB 1.214 43.716 42.510 -0.013 0.000 2.098 218 c HN 0.632 nan 8.230 nan 0.000 0.469 219 I N 1.349 121.896 120.570 -0.038 0.000 2.465 219 I HA 0.533 4.703 4.170 -0.000 0.000 0.291 219 I C -0.389 175.736 176.117 0.014 0.000 1.014 219 I CA 0.142 61.418 61.300 -0.040 0.000 1.093 219 I CB 1.764 39.702 38.000 -0.104 0.000 1.267 219 I HN 0.778 nan 8.210 nan 0.000 0.431 220 Q N 4.594 124.444 119.800 0.084 0.000 2.322 220 Q HA 0.355 4.695 4.340 -0.000 0.000 0.265 220 Q C -0.648 175.495 176.000 0.237 0.000 0.985 220 Q CA -0.581 55.295 55.803 0.121 0.000 0.849 220 Q CB 1.530 30.295 28.738 0.046 0.000 1.274 220 Q HN 0.547 nan 8.270 nan 0.000 0.449 221 E N 2.304 122.636 120.200 0.220 0.000 2.360 221 E HA 0.113 4.463 4.350 -0.000 0.000 0.269 221 E C -0.517 176.052 176.600 -0.051 0.000 1.022 221 E CA -0.047 56.328 56.400 -0.043 0.000 0.887 221 E CB 0.737 30.368 29.700 -0.116 0.000 0.990 221 E HN 0.577 nan 8.360 nan 0.000 0.426 222 V N 4.258 124.111 119.914 -0.102 0.000 3.219 222 V HA 0.112 4.232 4.120 -0.000 0.000 0.240 222 V C 0.329 176.366 176.094 -0.095 0.000 1.222 222 V CA 0.579 62.852 62.300 -0.045 0.000 1.181 222 V CB 1.058 32.905 31.823 0.041 0.000 0.941 222 V HN 0.657 nan 8.190 nan 0.000 0.471 223 V N -1.456 118.369 119.914 -0.148 0.000 3.216 223 V HA 0.956 5.076 4.120 -0.000 0.000 0.302 223 V C -0.814 175.178 176.094 -0.170 0.000 1.286 223 V CA 0.105 62.321 62.300 -0.141 0.000 1.048 223 V CB 2.072 33.814 31.823 -0.136 0.000 1.081 223 V HN 0.349 nan 8.190 nan 0.000 0.442 224 S N 0.165 115.788 115.700 -0.128 0.000 2.851 224 S HA 0.910 5.379 4.470 -0.000 0.000 0.313 224 S C 0.909 175.463 174.600 -0.077 0.000 1.163 224 S CA -0.005 58.129 58.200 -0.111 0.000 0.850 224 S CB 0.991 64.138 63.200 -0.089 0.000 1.245 224 S HN 2.906 nan 8.310 nan 0.000 0.558 225 G N -0.151 108.621 108.800 -0.046 0.000 2.153 225 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.252 225 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.252 225 G C -0.146 174.736 174.900 -0.030 0.000 0.994 225 G CA 0.508 45.593 45.100 -0.025 0.000 0.698 225 G HN 0.743 nan 8.290 nan 0.000 0.521 226 L N -0.576 120.622 121.223 -0.042 0.000 2.439 226 L HA 0.544 4.884 4.340 -0.000 0.000 0.261 226 L C 1.154 178.010 176.870 -0.024 0.000 1.153 226 L CA -0.801 54.005 54.840 -0.057 0.000 0.808 226 L CB 0.645 42.667 42.059 -0.062 0.000 1.126 226 L HN 0.076 nan 8.230 nan 0.000 0.460 227 R N 1.782 122.240 120.500 -0.069 0.000 2.233 227 R HA 0.188 4.528 4.340 -0.000 0.000 0.334 227 R C -0.683 175.622 176.300 0.008 0.000 1.037 227 R CA -0.545 55.528 56.100 -0.046 0.000 0.920 227 R CB 0.727 30.911 30.300 -0.193 0.000 1.137 227 R HN 0.526 nan 8.270 nan 0.000 0.492 228 Q N 2.123 121.950 119.800 0.044 0.000 2.423 228 Q HA -0.156 4.184 4.340 -0.000 0.000 0.368 228 Q C -2.109 173.911 176.000 0.034 0.000 1.371 228 Q CA -0.049 55.783 55.803 0.049 0.000 1.106 228 Q CB -0.467 28.309 28.738 0.064 0.000 1.263 228 Q HN 0.420 nan 8.270 nan 0.000 0.325 229 P HA -0.002 nan 4.420 nan 0.000 0.275 229 P C 0.346 177.649 177.300 0.006 0.000 1.228 229 P CA 0.198 63.300 63.100 0.003 0.000 0.786 229 P CB 1.345 33.034 31.700 -0.019 0.000 0.927 230 V N -0.556 119.363 119.914 0.008 0.000 3.502 230 V HA 0.624 4.744 4.120 -0.000 0.000 0.288 230 V C 0.355 176.451 176.094 0.002 0.000 1.461 230 V CA 0.751 63.056 62.300 0.007 0.000 1.029 230 V CB 0.103 31.942 31.823 0.026 0.000 0.843 230 V HN 0.789 nan 8.190 nan 0.000 0.438 231 G N -0.685 108.116 108.800 0.002 0.000 2.313 231 G HA2 0.746 4.706 3.960 -0.000 0.000 0.296 231 G HA3 0.746 4.706 3.960 -0.000 0.000 0.296 231 G C -1.414 173.490 174.900 0.005 0.000 1.356 231 G CA 0.068 45.173 45.100 0.010 0.000 0.833 231 G HN 1.418 nan 8.290 nan 0.000 0.552 232 A N -0.418 122.408 122.820 0.011 0.000 2.566 232 A HA 0.992 5.312 4.320 -0.000 0.000 0.297 232 A C -0.734 176.865 177.584 0.025 0.000 1.059 232 A CA 0.047 52.078 52.037 -0.010 0.000 0.691 232 A CB 1.333 20.256 19.000 -0.128 0.000 1.282 232 A HN 2.365 nan 8.150 nan 0.000 0.401 233 L N -0.336 120.934 121.223 0.077 0.000 2.720 233 L HA 0.884 5.224 4.340 -0.000 0.000 0.261 233 L C -0.639 176.335 176.870 0.173 0.000 1.046 233 L CA -1.163 53.733 54.840 0.094 0.000 0.886 233 L CB 1.584 43.668 42.059 0.042 0.000 1.493 233 L HN 1.055 nan 8.230 nan 0.000 0.407 234 H N -1.210 117.907 119.070 0.078 0.000 2.649 234 H HA 0.706 5.262 4.556 -0.000 0.000 0.337 234 H C 0.248 175.421 175.328 -0.257 0.000 1.282 234 H CA -0.321 55.734 56.048 0.013 0.000 1.333 234 H CB 1.471 31.212 29.762 -0.035 0.000 1.787 234 H HN 0.633 nan 8.280 nan 0.000 0.632 235 S N -1.191 114.251 115.700 -0.431 0.000 2.650 235 S HA 0.240 4.710 4.470 -0.000 0.000 0.240 235 S C 1.507 175.908 174.600 -0.333 0.000 1.007 235 S CA -0.169 57.370 58.200 -1.101 0.000 0.984 235 S CB -0.521 61.586 63.200 -1.820 0.000 0.910 235 S HN 1.348 nan 8.310 nan 0.000 0.509 236 G N 3.114 112.005 108.800 0.151 0.000 2.244 236 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.274 236 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.274 236 G C 0.265 175.223 174.900 0.098 0.000 1.002 236 G CA 0.714 45.927 45.100 0.189 0.000 0.740 236 G HN 0.823 nan 8.290 nan 0.000 0.516 237 D N -1.282 119.167 120.400 0.082 0.000 2.388 237 D HA 0.394 5.034 4.640 -0.000 0.000 0.221 237 D C 1.701 178.040 176.300 0.065 0.000 1.133 237 D CA 0.184 54.246 54.000 0.104 0.000 0.831 237 D CB -0.451 40.459 40.800 0.184 0.000 0.962 237 D HN 1.347 nan 8.370 nan 0.000 0.502 238 G N 0.453 109.277 108.800 0.040 0.000 2.205 238 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.261 238 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.261 238 G C 1.169 176.074 174.900 0.009 0.000 0.980 238 G CA 0.739 45.848 45.100 0.015 0.000 0.632 238 G HN 0.726 nan 8.290 nan 0.000 0.533 239 S N -0.489 115.226 115.700 0.025 0.000 2.528 239 S HA 0.226 4.696 4.470 -0.000 0.000 0.219 239 S C 1.347 175.937 174.600 -0.016 0.000 0.985 239 S CA 1.297 59.512 58.200 0.026 0.000 0.914 239 S CB -0.105 63.138 63.200 0.072 0.000 0.776 239 S HN 1.030 nan 8.310 nan 0.000 0.526 240 Q N -0.150 119.629 119.800 -0.035 0.000 2.452 240 Q HA -0.186 4.154 4.340 -0.000 0.000 0.248 240 Q C -0.412 175.519 176.000 -0.115 0.000 0.874 240 Q CA 0.617 56.377 55.803 -0.072 0.000 1.208 240 Q CB -1.406 27.292 28.738 -0.068 0.000 1.569 240 Q HN 0.666 nan 8.270 nan 0.000 0.579 241 R N 0.456 120.871 120.500 -0.141 0.000 2.643 241 R HA 0.350 4.690 4.340 -0.000 0.000 0.270 241 R C -0.141 175.960 176.300 -0.331 0.000 1.061 241 R CA -0.083 55.813 56.100 -0.340 0.000 1.107 241 R CB 0.398 30.402 30.300 -0.492 0.000 0.999 241 R HN 0.063 nan 8.270 nan 0.000 0.460 242 L N 3.391 124.327 121.223 -0.477 0.000 2.349 242 L HA 0.411 4.750 4.340 -0.000 0.000 0.278 242 L C -1.469 175.135 176.870 -0.443 0.000 0.996 242 L CA -0.276 54.377 54.840 -0.313 0.000 0.825 242 L CB 1.125 42.994 42.059 -0.317 0.000 1.243 242 L HN 0.364 nan 8.230 nan 0.000 0.412 243 F N 6.046 125.902 119.950 -0.158 0.000 2.405 243 F HA 0.492 5.019 4.527 -0.000 0.000 0.355 243 F C 0.260 176.014 175.800 -0.078 0.000 1.121 243 F CA -0.409 57.529 58.000 -0.104 0.000 1.112 243 F CB 0.771 39.766 39.000 -0.009 0.000 1.126 243 F HN 0.233 nan 8.300 nan 0.000 0.481 244 I N 5.229 125.818 120.570 0.032 0.000 2.330 244 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 244 I C -0.778 175.367 176.117 0.047 0.000 1.001 244 I CA -0.836 60.459 61.300 -0.008 0.000 1.193 244 I CB 1.241 39.188 38.000 -0.088 0.000 1.345 244 I HN 0.295 nan 8.210 nan 0.000 0.461 245 L N 7.076 128.328 121.223 0.049 0.000 2.305 245 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 245 L C 0.228 177.130 176.870 0.053 0.000 1.085 245 L CA 0.291 55.169 54.840 0.063 0.000 0.813 245 L CB 0.446 42.534 42.059 0.050 0.000 1.157 245 L HN 0.526 nan 8.230 nan 0.000 0.436 246 E N 2.068 122.320 120.200 0.087 0.000 2.183 246 E HA 0.198 4.548 4.350 -0.000 0.000 0.271 246 E C 0.235 176.901 176.600 0.111 0.000 0.919 246 E CA -0.567 55.893 56.400 0.099 0.000 0.781 246 E CB 1.988 31.763 29.700 0.125 0.000 1.140 246 E HN 0.405 nan 8.360 nan 0.000 0.402 247 K N 2.241 122.693 120.400 0.085 0.000 2.097 247 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 247 K C 1.161 177.798 176.600 0.062 0.000 1.049 247 K CA 1.446 57.772 56.287 0.065 0.000 0.933 247 K CB 0.193 32.727 32.500 0.057 0.000 0.717 247 K HN 0.462 nan 8.250 nan 0.000 0.442 248 E N -1.123 119.140 120.200 0.105 0.000 2.333 248 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 248 E C 0.353 176.917 176.600 -0.060 0.000 1.007 248 E CA 0.764 57.218 56.400 0.089 0.000 0.845 248 E CB 0.109 29.939 29.700 0.216 0.000 0.766 248 E HN 0.578 nan 8.360 nan 0.000 0.507 249 G N 0.016 108.750 108.800 -0.109 0.000 2.330 249 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.125 249 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.125 249 G C -0.879 173.730 174.900 -0.484 0.000 1.060 249 G CA -0.773 44.145 45.100 -0.304 0.000 0.743 249 G HN 0.113 nan 8.290 nan 0.000 0.480 250 Y N -1.111 119.160 120.300 -0.047 0.000 2.499 250 Y HA 0.666 5.216 4.550 -0.000 0.000 0.347 250 Y C 0.172 176.070 175.900 -0.004 0.000 0.987 250 Y CA -1.417 56.657 58.100 -0.042 0.000 1.044 250 Y CB 2.513 40.936 38.460 -0.062 0.000 1.245 250 Y HN 0.091 nan 8.280 nan 0.000 0.461 251 V N 3.295 123.329 119.914 0.200 0.000 2.378 251 V HA 0.389 4.509 4.120 -0.000 0.000 0.288 251 V C -0.448 175.794 176.094 0.246 0.000 1.016 251 V CA -1.240 61.198 62.300 0.231 0.000 0.840 251 V CB 1.159 33.178 31.823 0.328 0.000 0.994 251 V HN 0.676 nan 8.190 nan 0.000 0.431 252 K N 4.584 125.062 120.400 0.130 0.000 2.118 252 K HA 0.682 5.002 4.320 -0.000 0.000 0.254 252 K C -0.844 175.702 176.600 -0.089 0.000 0.961 252 K CA -0.662 55.647 56.287 0.038 0.000 0.876 252 K CB 2.265 34.739 32.500 -0.044 0.000 1.077 252 K HN 0.502 nan 8.250 nan 0.000 0.440 253 I N 3.015 123.463 120.570 -0.204 0.000 2.359 253 I HA 0.223 4.393 4.170 -0.000 0.000 0.294 253 I C -0.766 174.992 176.117 -0.598 0.000 0.987 253 I CA -0.952 60.017 61.300 -0.552 0.000 1.225 253 I CB 1.167 38.787 38.000 -0.634 0.000 1.366 253 I HN 0.315 nan 8.210 nan 0.000 0.466 254 L N 7.153 128.014 121.223 -0.604 0.000 2.325 254 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 254 L C 0.363 176.910 176.870 -0.539 0.000 1.004 254 L CA 0.006 54.542 54.840 -0.506 0.000 0.823 254 L CB 1.688 43.529 42.059 -0.364 0.000 1.236 254 L HN 0.720 nan 8.230 nan 0.000 0.415 255 T N 2.021 116.250 114.554 -0.542 0.000 2.828 255 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 255 T C -1.846 172.705 174.700 -0.248 0.000 1.019 255 T CA -1.318 60.533 62.100 -0.415 0.000 1.031 255 T CB 0.841 69.486 68.868 -0.371 0.000 1.001 255 T HN 0.572 nan 8.240 nan 0.000 0.531 256 P HA 0.001 nan 4.420 nan 0.000 0.222 256 P C 1.250 178.499 177.300 -0.084 0.000 1.147 256 P CA 0.699 63.733 63.100 -0.110 0.000 0.790 256 P CB 0.105 31.757 31.700 -0.081 0.000 0.780 257 E N -1.203 118.944 120.200 -0.090 0.000 2.299 257 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 257 E C 1.578 178.132 176.600 -0.077 0.000 0.998 257 E CA 1.047 57.407 56.400 -0.066 0.000 0.851 257 E CB -0.469 29.202 29.700 -0.048 0.000 0.795 257 E HN 0.292 nan 8.360 nan 0.000 0.492 258 G N 1.073 109.804 108.800 -0.116 0.000 2.175 258 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.182 258 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.182 258 G C -0.057 174.765 174.900 -0.130 0.000 1.003 258 G CA -0.370 44.660 45.100 -0.117 0.000 0.666 258 G HN 0.054 nan 8.290 nan 0.000 0.506 259 E N 0.175 120.286 120.200 -0.148 0.000 2.331 259 E HA 0.487 4.837 4.350 -0.000 0.000 0.272 259 E C 0.376 176.836 176.600 -0.234 0.000 1.036 259 E CA -0.309 56.010 56.400 -0.134 0.000 0.864 259 E CB 1.443 31.109 29.700 -0.056 0.000 1.035 259 E HN 0.400 nan 8.360 nan 0.000 0.408 260 I N 3.702 124.176 120.570 -0.160 0.000 2.321 260 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 260 I C 0.009 176.111 176.117 -0.024 0.000 0.998 260 I CA -0.671 60.522 61.300 -0.180 0.000 1.227 260 I CB 0.408 38.325 38.000 -0.139 0.000 1.368 260 I HN 0.206 nan 8.210 nan 0.000 0.466 261 F N 5.813 125.678 119.950 -0.142 0.000 2.563 261 F HA 0.029 4.556 4.527 -0.000 0.000 0.363 261 F C 1.672 177.422 175.800 -0.083 0.000 1.123 261 F CA -0.718 57.210 58.000 -0.120 0.000 1.307 261 F CB 0.485 39.400 39.000 -0.141 0.000 1.115 261 F HN 0.491 nan 8.300 nan 0.000 0.592 262 K N 0.481 120.952 120.400 0.120 0.000 2.103 262 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 262 K C 0.022 176.641 176.600 0.031 0.000 1.052 262 K CA 0.955 57.264 56.287 0.036 0.000 0.945 262 K CB 0.019 32.520 32.500 0.001 0.000 0.722 262 K HN 0.350 nan 8.250 nan 0.000 0.443 263 E N 2.557 122.787 120.200 0.050 0.000 2.289 263 E HA 0.214 4.564 4.350 -0.000 0.000 0.278 263 E C -2.337 174.338 176.600 0.125 0.000 1.032 263 E CA -2.520 53.918 56.400 0.064 0.000 0.854 263 E CB 0.966 30.695 29.700 0.048 0.000 1.046 263 E HN 0.140 nan 8.360 nan 0.000 0.409 264 P HA -0.070 nan 4.420 nan 0.000 0.266 264 P C 0.390 177.830 177.300 0.233 0.000 1.195 264 P CA 0.277 63.478 63.100 0.169 0.000 0.768 264 P CB 0.311 32.119 31.700 0.180 0.000 0.838 265 Y N 3.836 124.234 120.300 0.164 0.000 2.181 265 Y HA -0.020 4.530 4.550 -0.000 0.000 0.288 265 Y C 0.546 176.512 175.900 0.110 0.000 1.146 265 Y CA 0.950 59.178 58.100 0.215 0.000 1.164 265 Y CB 0.179 38.856 38.460 0.362 0.000 0.982 265 Y HN 0.225 nan 8.280 nan 0.000 0.515 266 L N 1.096 122.343 121.223 0.040 0.000 2.438 266 L HA 0.371 4.711 4.340 -0.000 0.000 0.270 266 L C -2.073 174.745 176.870 -0.086 0.000 0.972 266 L CA -0.613 54.118 54.840 -0.181 0.000 0.831 266 L CB 1.912 43.800 42.059 -0.286 0.000 1.273 266 L HN -0.010 nan 8.230 nan 0.000 0.405 267 D N 5.152 125.467 120.400 -0.141 0.000 2.440 267 D HA 0.376 5.016 4.640 -0.000 0.000 0.252 267 D C -0.230 175.953 176.300 -0.196 0.000 1.180 267 D CA -0.181 53.747 54.000 -0.120 0.000 0.894 267 D CB 0.955 41.778 40.800 0.038 0.000 1.111 267 D HN 0.575 nan 8.370 nan 0.000 0.544 268 I N 1.557 121.939 120.570 -0.313 0.000 3.491 268 I HA 0.272 4.442 4.170 -0.000 0.000 0.332 268 I C 1.221 177.129 176.117 -0.349 0.000 1.565 268 I CA -0.628 60.474 61.300 -0.329 0.000 1.050 268 I CB 0.236 37.967 38.000 -0.448 0.000 1.348 268 I HN 0.242 nan 8.210 nan 0.000 0.506 269 H N 1.690 120.461 119.070 -0.499 0.000 2.521 269 H HA 0.070 4.626 4.556 -0.000 0.000 0.286 269 H C 0.985 176.179 175.328 -0.222 0.000 1.034 269 H CA 0.898 56.679 56.048 -0.446 0.000 1.278 269 H CB -0.100 29.293 29.762 -0.615 0.000 1.386 269 H HN 0.500 nan 8.280 nan 0.000 0.567 270 K N 0.941 120.930 120.400 -0.684 0.000 2.076 270 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 270 K C 2.546 179.011 176.600 -0.225 0.000 1.051 270 K CA 0.962 56.963 56.287 -0.476 0.000 0.949 270 K CB 0.160 32.417 32.500 -0.404 0.000 0.726 270 K HN 0.251 nan 8.250 nan 0.000 0.443 271 L N 1.640 122.750 121.223 -0.188 0.000 2.141 271 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 271 L C 1.477 178.351 176.870 0.006 0.000 1.094 271 L CA 0.334 55.137 54.840 -0.061 0.000 0.763 271 L CB -0.717 41.314 42.059 -0.047 0.000 0.908 271 L HN 0.025 nan 8.230 nan 0.000 0.437 272 V N -0.239 119.614 119.914 -0.102 0.000 2.567 272 V HA 0.307 4.427 4.120 -0.000 0.000 0.289 272 V C -0.235 175.865 176.094 0.010 0.000 1.049 272 V CA -0.592 61.720 62.300 0.020 0.000 0.969 272 V CB 1.514 33.311 31.823 -0.043 0.000 0.995 272 V HN 0.253 nan 8.190 nan 0.000 0.471 273 Q N 4.587 124.411 119.800 0.041 0.000 2.398 273 Q HA 0.469 4.808 4.340 -0.000 0.000 0.251 273 Q C 0.114 176.108 176.000 -0.010 0.000 0.999 273 Q CA 0.052 55.860 55.803 0.007 0.000 0.874 273 Q CB 1.085 29.824 28.738 0.000 0.000 1.215 273 Q HN 1.047 nan 8.270 nan 0.000 0.470 274 S N 1.661 117.364 115.700 0.006 0.000 2.207 274 S HA 0.823 5.293 4.470 -0.000 0.000 0.226 274 S C 0.213 174.816 174.600 0.005 0.000 1.286 274 S CA -0.108 58.100 58.200 0.013 0.000 1.004 274 S CB 0.079 63.303 63.200 0.039 0.000 0.907 274 S HN 0.822 nan 8.310 nan 0.000 0.443 275 G N -0.475 108.339 108.800 0.023 0.000 2.657 275 G HA2 0.436 4.396 3.960 -0.000 0.000 0.303 275 G HA3 0.436 4.396 3.960 -0.000 0.000 0.303 275 G C 0.099 175.022 174.900 0.037 0.000 1.457 275 G CA -0.683 44.431 45.100 0.023 0.000 0.982 275 G HN 0.524 nan 8.290 nan 0.000 0.583 276 I N -0.716 119.877 120.570 0.039 0.000 2.556 276 I HA 0.305 4.475 4.170 -0.000 0.000 0.251 276 I C 1.075 177.217 176.117 0.042 0.000 1.105 276 I CA 0.173 61.500 61.300 0.044 0.000 1.436 276 I CB -0.352 37.673 38.000 0.042 0.000 1.139 276 I HN 0.178 nan 8.210 nan 0.000 0.438 277 K N 2.338 122.762 120.400 0.039 0.000 2.336 277 K HA 0.281 4.601 4.320 -0.000 0.000 0.262 277 K C 0.519 177.143 176.600 0.039 0.000 0.992 277 K CA 0.087 56.396 56.287 0.038 0.000 0.927 277 K CB 0.382 32.905 32.500 0.037 0.000 0.956 277 K HN 0.339 nan 8.250 nan 0.000 0.495 278 G N -0.333 108.488 108.800 0.036 0.000 2.544 278 G HA2 0.346 4.306 3.960 -0.000 0.000 0.242 278 G HA3 0.346 4.306 3.960 -0.000 0.000 0.242 278 G C 0.910 175.830 174.900 0.034 0.000 1.247 278 G CA 0.053 45.172 45.100 0.032 0.000 0.840 278 G HN 0.743 nan 8.290 nan 0.000 0.578 279 G N 0.815 109.636 108.800 0.035 0.000 2.347 279 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.247 279 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.247 279 G C 0.600 175.535 174.900 0.058 0.000 1.037 279 G CA 0.594 45.721 45.100 0.046 0.000 0.622 279 G HN 0.917 nan 8.290 nan 0.000 0.521 280 D N 1.843 122.274 120.400 0.051 0.000 2.367 280 D HA 0.270 4.910 4.640 -0.000 0.000 0.255 280 D C 1.514 177.841 176.300 0.044 0.000 1.300 280 D CA 0.095 54.126 54.000 0.050 0.000 0.959 280 D CB 0.061 40.885 40.800 0.041 0.000 1.064 280 D HN 0.618 nan 8.370 nan 0.000 0.509 281 E N 2.322 122.556 120.200 0.056 0.000 2.478 281 E HA -0.046 4.304 4.350 -0.000 0.000 0.198 281 E C 0.377 176.990 176.600 0.021 0.000 1.046 281 E CA 0.202 56.633 56.400 0.052 0.000 0.870 281 E CB 0.373 30.122 29.700 0.081 0.000 0.818 281 E HN 0.321 nan 8.360 nan 0.000 0.527 282 R N 0.531 121.018 120.500 -0.022 0.000 2.590 282 R HA 0.329 4.669 4.340 -0.000 0.000 0.274 282 R C 0.458 176.739 176.300 -0.031 0.000 1.061 282 R CA 0.515 56.559 56.100 -0.093 0.000 1.081 282 R CB 0.920 31.099 30.300 -0.202 0.000 0.984 282 R HN 0.143 nan 8.270 nan 0.000 0.448 283 G N 1.184 109.975 108.800 -0.014 0.000 2.398 283 G HA2 0.070 4.030 3.960 -0.000 0.000 0.251 283 G HA3 0.070 4.030 3.960 -0.000 0.000 0.251 283 G C -1.936 173.005 174.900 0.069 0.000 1.277 283 G CA -1.005 44.111 45.100 0.026 0.000 0.927 283 G HN 0.445 nan 8.290 nan 0.000 0.477 284 L N 1.510 122.767 121.223 0.056 0.000 2.360 284 L HA 0.607 4.947 4.340 -0.000 0.000 0.276 284 L C 0.976 177.887 176.870 0.069 0.000 1.121 284 L CA 0.080 54.964 54.840 0.072 0.000 0.845 284 L CB 0.381 42.451 42.059 0.018 0.000 1.143 284 L HN 0.558 nan 8.230 nan 0.000 0.452 285 L N 2.674 123.947 121.223 0.082 0.000 2.349 285 L HA 0.334 4.674 4.340 -0.000 0.000 0.200 285 L C 0.872 177.768 176.870 0.044 0.000 1.064 285 L CA 0.360 55.235 54.840 0.058 0.000 0.821 285 L CB -0.028 42.063 42.059 0.053 0.000 1.027 285 L HN 0.734 nan 8.230 nan 0.000 0.476 286 S N -1.201 114.523 115.700 0.040 0.000 2.611 286 S HA 0.679 5.149 4.470 -0.000 0.000 0.268 286 S C -1.913 172.687 174.600 -0.001 0.000 1.156 286 S CA -0.493 57.718 58.200 0.018 0.000 0.817 286 S CB 1.824 65.028 63.200 0.007 0.000 1.122 286 S HN 0.072 nan 8.310 nan 0.000 0.466 287 L N 1.539 122.743 121.223 -0.032 0.000 2.513 287 L HA 0.870 5.210 4.340 -0.000 0.000 0.261 287 L C -1.380 175.419 176.870 -0.117 0.000 0.945 287 L CA -0.249 54.530 54.840 -0.101 0.000 0.848 287 L CB 1.794 43.773 42.059 -0.133 0.000 1.334 287 L HN 0.915 nan 8.230 nan 0.000 0.407 288 A N 3.335 126.068 122.820 -0.145 0.000 2.455 288 A HA 0.766 5.086 4.320 -0.000 0.000 0.300 288 A C -1.802 175.775 177.584 -0.013 0.000 1.040 288 A CA -0.328 51.708 52.037 -0.002 0.000 0.697 288 A CB 1.126 20.174 19.000 0.080 0.000 1.265 288 A HN 0.484 nan 8.150 nan 0.000 0.407 289 F N 2.161 122.171 119.950 0.101 0.000 2.421 289 F HA 0.323 4.850 4.527 -0.000 0.000 0.337 289 F C 1.172 177.039 175.800 0.110 0.000 1.105 289 F CA -0.021 57.984 58.000 0.008 0.000 1.049 289 F CB 1.097 39.887 39.000 -0.349 0.000 1.139 289 F HN 0.673 nan 8.300 nan 0.000 0.479 290 H N 5.001 124.235 119.070 0.274 0.000 3.115 290 H HA -0.021 4.535 4.556 -0.000 0.000 0.324 290 H C -1.764 173.435 175.328 -0.216 0.000 1.007 290 H CA -0.707 55.272 56.048 -0.116 0.000 1.385 290 H CB 1.270 31.120 29.762 0.148 0.000 1.351 290 H HN 0.353 nan 8.280 nan 0.000 0.592 291 P HA -0.091 nan 4.420 nan 0.000 0.223 291 P C 0.460 177.835 177.300 0.126 0.000 1.144 291 P CA 1.426 64.391 63.100 -0.225 0.000 0.783 291 P CB 0.207 31.659 31.700 -0.414 0.000 0.771 292 N N -2.073 116.917 118.700 0.484 0.000 2.480 292 N HA 0.047 4.787 4.740 -0.000 0.000 0.281 292 N C 0.687 176.270 175.510 0.122 0.000 1.381 292 N CA -0.281 52.890 53.050 0.202 0.000 0.903 292 N CB 0.037 38.581 38.487 0.095 0.000 1.274 292 N HN -0.036 nan 8.380 nan 0.000 0.505 293 Y N 1.417 121.775 120.300 0.097 0.000 2.207 293 Y HA -0.190 4.360 4.550 -0.000 0.000 0.287 293 Y C 2.340 178.258 175.900 0.030 0.000 1.156 293 Y CA 1.708 59.857 58.100 0.081 0.000 1.182 293 Y CB 0.125 38.675 38.460 0.151 0.000 0.979 293 Y HN 0.044 nan 8.280 nan 0.000 0.521 294 K N 0.557 121.016 120.400 0.098 0.000 2.160 294 K HA -0.291 4.029 4.320 -0.000 0.000 0.206 294 K C 2.128 178.662 176.600 -0.110 0.000 1.047 294 K CA 2.072 58.355 56.287 -0.007 0.000 0.930 294 K CB -0.135 32.391 32.500 0.044 0.000 0.720 294 K HN 0.442 nan 8.250 nan 0.000 0.450 295 K N -0.065 120.275 120.400 -0.100 0.000 2.240 295 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 295 K C 1.493 178.002 176.600 -0.152 0.000 1.053 295 K CA 1.040 57.263 56.287 -0.107 0.000 0.973 295 K CB 0.026 32.486 32.500 -0.066 0.000 0.924 295 K HN 0.131 nan 8.250 nan 0.000 0.477 296 N N -0.376 118.218 118.700 -0.177 0.000 2.299 296 N HA 0.067 4.807 4.740 -0.000 0.000 0.187 296 N C 0.844 176.238 175.510 -0.193 0.000 1.099 296 N CA 0.821 53.766 53.050 -0.176 0.000 0.867 296 N CB 0.503 38.864 38.487 -0.210 0.000 0.974 296 N HN 0.360 nan 8.380 nan 0.000 0.477 297 G N 0.226 108.803 108.800 -0.372 0.000 2.225 297 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 297 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 297 G C -0.548 174.363 174.900 0.019 0.000 1.024 297 G CA 0.348 45.148 45.100 -0.500 0.000 0.784 297 G HN 0.351 nan 8.290 nan 0.000 0.507 298 K N 0.096 120.612 120.400 0.194 0.000 2.183 298 K HA 0.702 5.022 4.320 -0.000 0.000 0.274 298 K C 0.631 177.377 176.600 0.244 0.000 1.009 298 K CA -0.484 55.900 56.287 0.162 0.000 0.888 298 K CB 1.672 34.245 32.500 0.123 0.000 1.078 298 K HN 0.641 nan 8.250 nan 0.000 0.459 299 L N -0.581 120.557 121.223 -0.141 0.000 2.327 299 L HA 0.668 5.008 4.340 -0.000 0.000 0.258 299 L C -1.183 175.243 176.870 -0.740 0.000 1.024 299 L CA -1.245 53.398 54.840 -0.327 0.000 0.825 299 L CB 1.354 43.146 42.059 -0.445 0.000 1.386 299 L HN 0.311 nan 8.230 nan 0.000 0.417 300 Y N 0.875 121.098 120.300 -0.129 0.000 2.391 300 Y HA 0.712 5.262 4.550 -0.000 0.000 0.341 300 Y C -0.013 175.806 175.900 -0.136 0.000 0.965 300 Y CA -0.906 57.101 58.100 -0.155 0.000 1.067 300 Y CB 2.280 40.625 38.460 -0.192 0.000 1.199 300 Y HN 0.592 nan 8.280 nan 0.000 0.450 301 V N -0.313 119.625 119.914 0.039 0.000 2.919 301 V HA 0.957 5.077 4.120 -0.000 0.000 0.316 301 V C -0.535 175.626 176.094 0.112 0.000 1.077 301 V CA -1.007 61.338 62.300 0.076 0.000 0.977 301 V CB 1.920 33.818 31.823 0.124 0.000 1.039 301 V HN 0.760 nan 8.190 nan 0.000 0.441 302 S N 2.664 118.433 115.700 0.115 0.000 2.647 302 S HA 0.858 5.328 4.470 -0.000 0.000 0.300 302 S C -0.990 173.711 174.600 0.168 0.000 1.129 302 S CA -0.600 57.641 58.200 0.068 0.000 1.029 302 S CB 1.037 64.231 63.200 -0.009 0.000 1.007 302 S HN 1.666 nan 8.310 nan 0.000 0.484 303 Y N -0.890 119.409 120.300 -0.001 0.000 2.677 303 Y HA 0.872 5.422 4.550 -0.000 0.000 0.334 303 Y C -0.432 175.471 175.900 0.004 0.000 1.154 303 Y CA -1.141 56.955 58.100 -0.006 0.000 1.070 303 Y CB 0.509 38.961 38.460 -0.014 0.000 1.294 303 Y HN 0.649 nan 8.280 nan 0.000 0.475 304 T N -0.822 113.786 114.554 0.089 0.000 2.824 304 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 304 T C -0.489 174.260 174.700 0.081 0.000 0.995 304 T CA -0.374 61.717 62.100 -0.014 0.000 1.009 304 T CB 1.612 70.349 68.868 -0.218 0.000 0.955 304 T HN 1.015 nan 8.240 nan 0.000 0.452 305 T N 1.657 116.251 114.554 0.068 0.000 2.841 305 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 305 T C -1.008 173.760 174.700 0.113 0.000 1.166 305 T CA -0.789 61.382 62.100 0.119 0.000 1.007 305 T CB 1.679 70.646 68.868 0.165 0.000 1.253 305 T HN 0.642 nan 8.240 nan 0.000 0.511 315 H N -1.055 117.987 119.070 -0.047 0.000 4.032 315 H HA 0.614 5.170 4.556 -0.000 0.000 0.335 315 H C 0.590 175.876 175.328 -0.069 0.000 1.466 315 H CA 0.307 56.311 56.048 -0.073 0.000 1.261 315 H CB -0.703 29.000 29.762 -0.098 0.000 0.849 315 H HN 0.195 nan 8.280 nan 0.000 0.719 316 D N -1.570 118.906 120.400 0.127 0.000 2.527 316 D HA 0.048 4.688 4.640 -0.000 0.000 0.249 316 D C 0.065 176.449 176.300 0.140 0.000 1.029 316 D CA 0.876 54.915 54.000 0.065 0.000 0.951 316 D CB 0.598 41.405 40.800 0.012 0.000 1.093 316 D HN 0.650 nan 8.370 nan 0.000 0.464 317 H N -2.123 116.984 119.070 0.062 0.000 2.902 317 H HA 0.386 4.942 4.556 -0.000 0.000 0.297 317 H C -1.578 173.755 175.328 0.010 0.000 1.406 317 H CA -0.902 55.175 56.048 0.048 0.000 1.134 317 H CB 0.376 30.156 29.762 0.030 0.000 1.833 317 H HN 0.004 nan 8.280 nan 0.000 0.527 318 I N 1.319 122.002 120.570 0.189 0.000 2.474 318 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 318 I C -0.520 175.668 176.117 0.119 0.000 1.005 318 I CA -0.757 60.591 61.300 0.081 0.000 1.113 318 I CB 1.896 39.922 38.000 0.045 0.000 1.289 318 I HN 0.505 nan 8.210 nan 0.000 0.436 319 L N 7.246 128.500 121.223 0.053 0.000 2.287 319 L HA 0.515 4.855 4.340 -0.000 0.000 0.280 319 L C -0.154 176.641 176.870 -0.125 0.000 1.055 319 L CA -0.431 54.401 54.840 -0.013 0.000 0.863 319 L CB -0.197 41.886 42.059 0.038 0.000 1.245 319 L HN 0.584 nan 8.230 nan 0.000 0.432 320 R N 3.072 123.390 120.500 -0.304 0.000 2.615 320 R HA 0.536 4.876 4.340 -0.000 0.000 0.270 320 R C -1.029 175.106 176.300 -0.275 0.000 1.081 320 R CA -0.593 55.306 56.100 -0.335 0.000 1.154 320 R CB 1.728 31.686 30.300 -0.570 0.000 1.063 320 R HN 0.390 nan 8.270 nan 0.000 0.519 321 V N 2.810 122.632 119.914 -0.153 0.000 2.447 321 V HA 0.289 4.409 4.120 -0.000 0.000 0.292 321 V C -0.641 175.401 176.094 -0.087 0.000 1.021 321 V CA -0.669 61.567 62.300 -0.107 0.000 0.850 321 V CB 1.873 33.632 31.823 -0.108 0.000 1.005 321 V HN 0.430 nan 8.190 nan 0.000 0.426 322 V N 3.613 123.473 119.914 -0.090 0.000 2.735 322 V HA 0.497 4.617 4.120 -0.000 0.000 0.310 322 V C -0.092 175.813 176.094 -0.315 0.000 1.061 322 V CA -0.766 61.439 62.300 -0.158 0.000 0.913 322 V CB 2.205 34.003 31.823 -0.043 0.000 1.005 322 V HN 0.891 nan 8.190 nan 0.000 0.428 323 E N 2.198 122.086 120.200 -0.520 0.000 2.283 323 E HA 0.467 4.817 4.350 -0.000 0.000 0.278 323 E C -1.824 174.465 176.600 -0.519 0.000 1.027 323 E CA -0.283 55.735 56.400 -0.637 0.000 0.843 323 E CB 1.112 30.481 29.700 -0.552 0.000 1.062 323 E HN 0.613 nan 8.360 nan 0.000 0.401 324 Y N 0.673 120.746 120.300 -0.379 0.000 2.602 324 Y HA 0.344 4.894 4.550 -0.000 0.000 0.342 324 Y C -0.166 175.621 175.900 -0.189 0.000 1.029 324 Y CA -0.602 57.362 58.100 -0.226 0.000 1.080 324 Y CB 2.571 40.908 38.460 -0.205 0.000 1.284 324 Y HN 0.343 nan 8.280 nan 0.000 0.485 325 T N 1.616 116.232 114.554 0.103 0.000 2.824 325 T HA 0.348 4.698 4.350 -0.000 0.000 0.282 325 T C -0.800 173.938 174.700 0.063 0.000 0.993 325 T CA -0.582 61.553 62.100 0.058 0.000 0.967 325 T CB 1.541 70.424 68.868 0.024 0.000 0.960 325 T HN 0.511 nan 8.240 nan 0.000 0.441 326 V N 3.599 123.572 119.914 0.099 0.000 3.032 326 V HA 0.290 4.409 4.120 -0.000 0.000 0.307 326 V C 0.876 176.985 176.094 0.024 0.000 1.097 326 V CA 0.105 62.461 62.300 0.093 0.000 1.191 326 V CB 1.260 33.226 31.823 0.240 0.000 0.964 326 V HN 1.090 nan 8.190 nan 0.000 0.494 327 S N 5.476 121.183 115.700 0.011 0.000 2.568 327 S HA 0.135 4.605 4.470 -0.000 0.000 0.282 327 S C 1.085 175.678 174.600 -0.012 0.000 1.338 327 S CA 0.478 58.676 58.200 -0.003 0.000 1.045 327 S CB 0.566 63.764 63.200 -0.004 0.000 0.873 327 S HN 0.876 nan 8.310 nan 0.000 0.516 328 R N 2.001 122.486 120.500 -0.025 0.000 2.153 328 R HA 0.107 4.447 4.340 -0.000 0.000 0.218 328 R C 1.537 177.814 176.300 -0.038 0.000 1.072 328 R CA 1.025 57.101 56.100 -0.039 0.000 0.990 328 R CB -0.095 30.179 30.300 -0.043 0.000 0.889 328 R HN 0.712 nan 8.270 nan 0.000 0.452 329 K N -0.784 119.599 120.400 -0.027 0.000 2.361 329 K HA 0.052 4.371 4.320 -0.000 0.000 0.194 329 K C -0.143 176.443 176.600 -0.023 0.000 1.032 329 K CA 0.082 56.353 56.287 -0.026 0.000 1.048 329 K CB 0.405 32.892 32.500 -0.020 0.000 0.842 329 K HN -0.055 nan 8.250 nan 0.000 0.526 330 N N 0.101 118.790 118.700 -0.017 0.000 2.599 330 N HA 0.152 4.892 4.740 -0.000 0.000 0.283 330 N C -2.748 172.757 175.510 -0.008 0.000 1.160 330 N CA -1.721 51.321 53.050 -0.014 0.000 0.869 330 N CB 1.688 40.186 38.487 0.019 0.000 1.448 330 N HN -0.297 nan 8.380 nan 0.000 0.535 331 P HA -0.022 nan 4.420 nan 0.000 0.228 331 P C 0.062 177.382 177.300 0.034 0.000 1.151 331 P CA 1.080 64.100 63.100 -0.133 0.000 0.770 331 P CB 0.111 31.587 31.700 -0.374 0.000 0.786 332 H N -2.149 117.115 119.070 0.322 0.000 2.672 332 H HA 0.360 4.916 4.556 -0.000 0.000 0.277 332 H C 0.317 175.940 175.328 0.492 0.000 1.074 332 H CA 0.048 56.363 56.048 0.446 0.000 1.173 332 H CB 0.646 30.586 29.762 0.296 0.000 1.558 332 H HN 0.237 nan 8.280 nan 0.000 0.539 333 Q N 1.159 121.185 119.800 0.376 0.000 2.284 333 Q HA 0.370 4.710 4.340 -0.000 0.000 0.269 333 Q C -0.916 175.025 176.000 -0.098 0.000 1.026 333 Q CA -0.734 55.141 55.803 0.119 0.000 0.831 333 Q CB 3.124 31.915 28.738 0.088 0.000 1.322 333 Q HN 0.148 nan 8.270 nan 0.000 0.419 334 V N 1.032 120.705 119.914 -0.401 0.000 2.686 334 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 334 V C -0.354 175.635 176.094 -0.175 0.000 1.057 334 V CA -0.391 61.704 62.300 -0.343 0.000 1.012 334 V CB 1.694 33.182 31.823 -0.559 0.000 1.006 334 V HN 0.857 nan 8.190 nan 0.000 0.477 335 D N 3.681 124.041 120.400 -0.067 0.000 2.374 335 D HA 0.179 4.819 4.640 -0.000 0.000 0.240 335 D C 1.090 177.422 176.300 0.053 0.000 1.229 335 D CA 0.192 54.187 54.000 -0.009 0.000 0.895 335 D CB 0.822 41.630 40.800 0.013 0.000 1.046 335 D HN 0.690 nan 8.370 nan 0.000 0.498 336 L N 3.394 124.628 121.223 0.019 0.000 2.261 336 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 336 L C 2.370 179.355 176.870 0.192 0.000 1.114 336 L CA 0.960 55.863 54.840 0.105 0.000 0.777 336 L CB -0.102 41.964 42.059 0.012 0.000 0.910 336 L HN 0.285 nan 8.230 nan 0.000 0.440 337 R N -0.555 120.001 120.500 0.094 0.000 2.148 337 R HA -0.108 4.232 4.340 -0.000 0.000 0.227 337 R C 2.147 178.468 176.300 0.034 0.000 1.103 337 R CA 1.614 57.747 56.100 0.055 0.000 0.983 337 R CB -0.523 29.795 30.300 0.031 0.000 0.874 337 R HN 0.454 nan 8.270 nan 0.000 0.451 338 T N -1.582 113.003 114.554 0.052 0.000 3.163 338 T HA 0.214 4.564 4.350 -0.000 0.000 0.260 338 T C 0.834 175.427 174.700 -0.177 0.000 1.156 338 T CA 0.165 62.259 62.100 -0.010 0.000 1.072 338 T CB -0.180 68.709 68.868 0.034 0.000 0.937 338 T HN 0.192 nan 8.240 nan 0.000 0.528 339 A N 1.400 124.023 122.820 -0.329 0.000 2.547 339 A HA 0.445 4.765 4.320 -0.000 0.000 0.233 339 A C 0.626 178.000 177.584 -0.350 0.000 1.067 339 A CA -0.161 51.467 52.037 -0.682 0.000 0.763 339 A CB -0.065 18.586 19.000 -0.581 0.000 1.007 339 A HN 0.639 nan 8.150 nan 0.000 0.506 340 R N 2.086 122.393 120.500 -0.322 0.000 3.190 340 R HA 0.342 4.681 4.340 -0.000 0.000 0.244 340 R C -1.565 174.759 176.300 0.040 0.000 1.788 340 R CA -0.368 55.645 56.100 -0.144 0.000 1.160 340 R CB 0.736 30.945 30.300 -0.151 0.000 1.494 340 R HN 0.587 nan 8.270 nan 0.000 0.499 341 V N 5.174 125.115 119.914 0.045 0.000 2.694 341 V HA 0.018 4.138 4.120 -0.000 0.000 0.306 341 V C 0.942 177.281 176.094 0.410 0.000 1.054 341 V CA 1.150 63.535 62.300 0.141 0.000 1.161 341 V CB 0.591 32.452 31.823 0.062 0.000 0.916 341 V HN 0.683 nan 8.190 nan 0.000 0.490 342 F N 3.089 123.050 119.950 0.020 0.000 2.480 342 F HA 0.379 4.906 4.527 -0.000 0.000 0.280 342 F C 0.684 176.540 175.800 0.093 0.000 1.002 342 F CA -0.138 57.921 58.000 0.098 0.000 1.325 342 F CB 0.528 39.544 39.000 0.027 0.000 1.134 342 F HN 0.259 nan 8.300 nan 0.000 0.646 343 L N 0.263 121.597 121.223 0.186 0.000 2.333 343 L HA 0.480 4.820 4.340 -0.000 0.000 0.263 343 L C -1.211 175.683 176.870 0.040 0.000 1.014 343 L CA -0.734 54.147 54.840 0.068 0.000 0.820 343 L CB 2.397 44.389 42.059 -0.112 0.000 1.352 343 L HN -0.096 nan 8.230 nan 0.000 0.421 344 E N 1.620 121.860 120.200 0.067 0.000 2.343 344 E HA 0.373 4.723 4.350 -0.000 0.000 0.260 344 E C -1.520 175.123 176.600 0.071 0.000 0.908 344 E CA -0.399 56.023 56.400 0.036 0.000 0.814 344 E CB 2.856 32.577 29.700 0.036 0.000 1.302 344 E HN 0.174 nan 8.360 nan 0.000 0.408 345 V N 2.045 121.985 119.914 0.044 0.000 2.427 345 V HA 0.519 4.639 4.120 -0.000 0.000 0.286 345 V C 0.321 176.401 176.094 -0.024 0.000 1.034 345 V CA -0.612 61.726 62.300 0.063 0.000 0.893 345 V CB 1.454 33.319 31.823 0.071 0.000 0.982 345 V HN 0.744 nan 8.190 nan 0.000 0.452 346 A N 4.633 127.405 122.820 -0.080 0.000 2.340 346 A HA 0.731 5.050 4.320 -0.000 0.000 0.268 346 A C -0.128 177.263 177.584 -0.322 0.000 1.100 346 A CA -0.396 51.493 52.037 -0.247 0.000 0.803 346 A CB 0.467 19.270 19.000 -0.328 0.000 1.043 346 A HN 0.752 nan 8.150 nan 0.000 0.488 347 E N 1.609 121.506 120.200 -0.506 0.000 2.272 347 E HA 0.353 4.703 4.350 -0.000 0.000 0.269 347 E C -0.434 175.863 176.600 -0.505 0.000 0.877 347 E CA -0.653 55.442 56.400 -0.508 0.000 0.755 347 E CB 1.697 30.936 29.700 -0.767 0.000 1.192 347 E HN 0.414 nan 8.360 nan 0.000 0.422 348 L N 1.222 122.270 121.223 -0.291 0.000 2.357 348 L HA 0.146 4.486 4.340 -0.000 0.000 0.211 348 L C 0.891 177.523 176.870 -0.396 0.000 1.075 348 L CA 1.166 55.830 54.840 -0.293 0.000 0.830 348 L CB -0.414 41.520 42.059 -0.207 0.000 0.996 348 L HN 0.435 nan 8.230 nan 0.000 0.467 349 H N -0.964 118.059 119.070 -0.079 0.000 2.896 349 H HA 0.463 5.019 4.556 -0.000 0.000 0.318 349 H C 0.006 175.396 175.328 0.103 0.000 1.409 349 H CA -0.699 55.348 56.048 -0.003 0.000 1.328 349 H CB 1.437 31.175 29.762 -0.040 0.000 1.940 349 H HN -0.157 nan 8.280 nan 0.000 0.665 350 R N 0.410 121.063 120.500 0.256 0.000 2.700 350 R HA 0.284 4.624 4.340 -0.000 0.000 0.377 350 R C -0.273 176.129 176.300 0.170 0.000 1.130 350 R CA -0.066 56.174 56.100 0.233 0.000 1.055 350 R CB 0.611 31.006 30.300 0.159 0.000 1.387 350 R HN 0.322 nan 8.270 nan 0.000 0.580 351 K N -0.770 119.730 120.400 0.167 0.000 2.495 351 K HA 0.354 4.674 4.320 -0.000 0.000 0.268 351 K C -0.500 176.255 176.600 0.258 0.000 1.008 351 K CA -1.039 55.358 56.287 0.183 0.000 0.882 351 K CB 1.787 34.370 32.500 0.138 0.000 1.443 351 K HN 0.194 nan 8.250 nan 0.000 0.447 352 H N 0.744 119.847 119.070 0.054 0.000 2.820 352 H HA -0.184 4.372 4.556 -0.000 0.000 0.295 352 H C 0.752 176.116 175.328 0.060 0.000 1.187 352 H CA 0.258 56.336 56.048 0.049 0.000 1.144 352 H CB -1.492 28.283 29.762 0.021 0.000 1.354 352 H HN 0.412 nan 8.280 nan 0.000 0.395 353 L N -0.494 120.835 121.223 0.176 0.000 2.007 353 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 353 L C 2.044 178.972 176.870 0.096 0.000 1.073 353 L CA 1.255 56.177 54.840 0.136 0.000 0.744 353 L CB -0.427 41.715 42.059 0.138 0.000 0.898 353 L HN 0.629 nan 8.230 nan 0.000 0.435 354 G N -0.802 108.045 108.800 0.079 0.000 2.496 354 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.243 354 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.243 354 G C 0.624 175.552 174.900 0.047 0.000 1.176 354 G CA -0.101 45.035 45.100 0.059 0.000 0.940 354 G HN 0.981 nan 8.290 nan 0.000 0.573 355 G N -1.451 107.366 108.800 0.028 0.000 2.255 355 G HA2 0.016 3.976 3.960 -0.000 0.000 0.196 355 G HA3 0.016 3.976 3.960 -0.000 0.000 0.196 355 G C 0.477 175.375 174.900 -0.004 0.000 0.998 355 G CA 1.178 46.283 45.100 0.008 0.000 0.656 355 G HN 1.622 nan 8.290 nan 0.000 0.490 356 Q N 1.003 120.809 119.800 0.011 0.000 2.308 356 Q HA 0.363 4.703 4.340 -0.000 0.000 0.313 356 Q C 0.037 176.017 176.000 -0.033 0.000 1.075 356 Q CA 0.407 56.213 55.803 0.004 0.000 0.995 356 Q CB 0.115 28.868 28.738 0.025 0.000 1.107 356 Q HN 0.513 nan 8.270 nan 0.000 0.380 357 L N 5.988 127.178 121.223 -0.055 0.000 2.331 357 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 357 L C -0.526 176.275 176.870 -0.116 0.000 1.022 357 L CA -0.952 53.816 54.840 -0.120 0.000 0.812 357 L CB 1.217 43.199 42.059 -0.129 0.000 1.257 357 L HN 0.695 nan 8.230 nan 0.000 0.435 358 L N -0.912 120.196 121.223 -0.191 0.000 2.710 358 L HA 0.606 4.946 4.340 -0.000 0.000 0.260 358 L C -1.733 174.983 176.870 -0.257 0.000 0.993 358 L CA -0.619 54.137 54.840 -0.139 0.000 0.877 358 L CB 1.747 43.762 42.059 -0.074 0.000 1.461 358 L HN 0.181 nan 8.230 nan 0.000 0.413 359 F N 0.609 120.547 119.950 -0.020 0.000 2.436 359 F HA 0.800 5.327 4.527 -0.000 0.000 0.340 359 F C 1.109 176.892 175.800 -0.028 0.000 1.113 359 F CA 0.083 58.082 58.000 -0.002 0.000 1.022 359 F CB 2.130 41.089 39.000 -0.069 0.000 1.128 359 F HN 0.785 nan 8.300 nan 0.000 0.466 360 G N 2.582 111.499 108.800 0.194 0.000 2.580 360 G HA2 0.356 4.316 3.960 -0.000 0.000 0.278 360 G HA3 0.356 4.316 3.960 -0.000 0.000 0.278 360 G C -2.123 172.831 174.900 0.090 0.000 1.212 360 G CA -1.300 43.826 45.100 0.044 0.000 0.939 360 G HN 0.429 nan 8.290 nan 0.000 0.513 361 P HA 0.020 nan 4.420 nan 0.000 0.233 361 P C 0.854 178.155 177.300 0.003 0.000 1.167 361 P CA 0.910 64.025 63.100 0.025 0.000 0.770 361 P CB 0.180 31.896 31.700 0.025 0.000 0.837 362 D N -1.106 119.312 120.400 0.030 0.000 2.312 362 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 362 D C 1.569 177.617 176.300 -0.420 0.000 0.964 362 D CA 1.102 55.056 54.000 -0.076 0.000 0.877 362 D CB -1.099 39.813 40.800 0.186 0.000 0.924 362 D HN 0.216 nan 8.370 nan 0.000 0.515 363 G N -0.970 107.698 108.800 -0.220 0.000 2.157 363 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 363 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 363 G C 0.017 174.852 174.900 -0.109 0.000 0.982 363 G CA -0.070 44.895 45.100 -0.226 0.000 0.650 363 G HN 0.361 nan 8.290 nan 0.000 0.527 364 F N -0.872 119.214 119.950 0.226 0.000 2.380 364 F HA 0.733 5.260 4.527 -0.000 0.000 0.319 364 F C 0.548 176.343 175.800 -0.008 0.000 1.113 364 F CA -1.286 56.765 58.000 0.085 0.000 1.056 364 F CB 1.178 40.108 39.000 -0.117 0.000 1.289 364 F HN 0.028 nan 8.300 nan 0.000 0.515 365 L N 2.413 123.569 121.223 -0.112 0.000 2.277 365 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 365 L C -1.345 175.267 176.870 -0.431 0.000 1.028 365 L CA -0.480 54.020 54.840 -0.567 0.000 0.835 365 L CB -0.267 41.342 42.059 -0.751 0.000 1.215 365 L HN 0.355 nan 8.230 nan 0.000 0.425 366 Y N 5.352 125.414 120.300 -0.397 0.000 2.299 366 Y HA 0.541 5.091 4.550 -0.000 0.000 0.326 366 Y C 0.268 176.004 175.900 -0.273 0.000 1.164 366 Y CA -0.618 57.308 58.100 -0.290 0.000 1.234 366 Y CB 1.220 39.552 38.460 -0.213 0.000 1.219 366 Y HN 0.351 nan 8.280 nan 0.000 0.497 367 I N 5.068 125.580 120.570 -0.097 0.000 2.476 367 I HA 0.232 4.402 4.170 -0.000 0.000 0.281 367 I C -1.227 174.868 176.117 -0.037 0.000 1.040 367 I CA -0.627 60.607 61.300 -0.111 0.000 1.094 367 I CB 1.268 39.147 38.000 -0.202 0.000 1.219 367 I HN 0.449 nan 8.210 nan 0.000 0.450 368 I N 7.123 127.698 120.570 0.007 0.000 2.322 368 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 368 I C -0.074 176.065 176.117 0.036 0.000 1.060 368 I CA 0.229 61.556 61.300 0.045 0.000 1.309 368 I CB 0.467 38.505 38.000 0.063 0.000 1.415 368 I HN 0.310 nan 8.210 nan 0.000 0.492 369 L N 5.836 127.087 121.223 0.047 0.000 2.317 369 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 369 L C 0.845 177.765 176.870 0.084 0.000 1.024 369 L CA -0.580 54.293 54.840 0.055 0.000 0.810 369 L CB 1.501 43.589 42.059 0.047 0.000 1.240 369 L HN 0.664 nan 8.230 nan 0.000 0.427 370 G N -0.072 108.781 108.800 0.088 0.000 2.547 370 G HA2 0.214 4.174 3.960 -0.000 0.000 0.291 370 G HA3 0.214 4.174 3.960 -0.000 0.000 0.291 370 G C 0.325 175.292 174.900 0.112 0.000 1.211 370 G CA -0.261 44.901 45.100 0.104 0.000 0.950 370 G HN 0.811 nan 8.290 nan 0.000 0.504 371 D N -1.938 118.532 120.400 0.118 0.000 2.371 371 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 371 D C 1.736 178.064 176.300 0.048 0.000 0.986 371 D CA 0.831 54.864 54.000 0.055 0.000 0.899 371 D CB -0.344 40.415 40.800 -0.068 0.000 0.902 371 D HN 1.061 nan 8.370 nan 0.000 0.530 372 G N 1.395 110.257 108.800 0.104 0.000 2.166 372 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.260 372 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.260 372 G C 0.820 175.704 174.900 -0.027 0.000 0.986 372 G CA 0.431 45.575 45.100 0.073 0.000 0.683 372 G HN 0.918 nan 8.290 nan 0.000 0.527 373 M N -1.849 117.665 119.600 -0.144 0.000 2.140 373 M HA -0.180 4.300 4.480 -0.000 0.000 0.191 373 M C -0.337 175.819 176.300 -0.240 0.000 0.454 373 M CA 0.893 56.000 55.300 -0.322 0.000 0.403 373 M CB -2.015 30.197 32.600 -0.648 0.000 1.031 373 M HN 0.189 nan 8.290 nan 0.000 0.937 374 I N 2.180 122.693 120.570 -0.095 0.000 2.371 374 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 374 I C 1.322 177.403 176.117 -0.061 0.000 1.028 374 I CA 0.092 61.370 61.300 -0.037 0.000 1.345 374 I CB 1.093 39.082 38.000 -0.018 0.000 1.407 374 I HN 0.543 nan 8.210 nan 0.000 0.501 375 T N 3.464 117.993 114.554 -0.042 0.000 2.816 375 T HA 0.316 4.666 4.350 -0.000 0.000 0.282 375 T C 1.147 175.834 174.700 -0.023 0.000 0.993 375 T CA -0.745 61.333 62.100 -0.038 0.000 0.994 375 T CB 1.435 70.287 68.868 -0.027 0.000 1.025 375 T HN 0.247 nan 8.240 nan 0.000 0.529 376 L N 0.681 121.894 121.223 -0.017 0.000 2.291 376 L HA 0.046 4.386 4.340 -0.000 0.000 0.214 376 L C 2.172 179.036 176.870 -0.009 0.000 1.120 376 L CA 1.271 56.104 54.840 -0.012 0.000 0.799 376 L CB -1.372 40.684 42.059 -0.005 0.000 0.925 376 L HN 0.690 nan 8.230 nan 0.000 0.446 377 D N 0.067 120.464 120.400 -0.006 0.000 2.095 377 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 377 D C 1.639 177.939 176.300 -0.001 0.000 0.990 377 D CA 1.467 55.465 54.000 -0.002 0.000 0.836 377 D CB -0.107 40.693 40.800 0.001 0.000 0.979 377 D HN 0.233 nan 8.370 nan 0.000 0.447 378 D N -0.089 120.314 120.400 0.004 0.000 2.203 378 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 378 D C 2.087 178.385 176.300 -0.002 0.000 0.997 378 D CA 0.737 54.742 54.000 0.009 0.000 0.863 378 D CB -0.208 40.607 40.800 0.025 0.000 0.928 378 D HN 0.265 nan 8.370 nan 0.000 0.458 379 M N -0.177 119.416 119.600 -0.012 0.000 2.236 379 M HA -0.055 4.425 4.480 -0.000 0.000 0.266 379 M C 1.892 178.179 176.300 -0.022 0.000 1.070 379 M CA 0.992 56.279 55.300 -0.022 0.000 1.137 379 M CB 0.240 32.822 32.600 -0.031 0.000 1.378 379 M HN -0.097 nan 8.290 nan 0.000 0.426 380 E N 0.169 120.359 120.200 -0.017 0.000 2.299 380 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 380 E C 0.796 177.389 176.600 -0.012 0.000 0.998 380 E CA 0.808 57.198 56.400 -0.016 0.000 0.851 380 E CB 0.191 29.883 29.700 -0.013 0.000 0.795 380 E HN 0.614 nan 8.360 nan 0.000 0.492 381 E N 0.218 120.414 120.200 -0.007 0.000 2.496 381 E HA 0.164 4.514 4.350 -0.000 0.000 0.200 381 E C -0.142 176.458 176.600 0.000 0.000 1.016 381 E CA -0.077 56.321 56.400 -0.004 0.000 0.962 381 E CB 0.210 29.909 29.700 -0.002 0.000 1.071 381 E HN 0.040 nan 8.360 nan 0.000 0.457 382 M N 1.817 121.417 119.600 -0.000 0.000 2.182 382 M HA 0.283 4.763 4.480 -0.000 0.000 0.266 382 M C -1.496 174.805 176.300 0.003 0.000 0.989 382 M CA -0.756 54.550 55.300 0.010 0.000 1.003 382 M CB 2.082 34.699 32.600 0.027 0.000 1.812 382 M HN -0.094 nan 8.290 nan 0.000 0.472 383 D N 1.381 121.782 120.400 0.002 0.000 2.344 383 D HA 0.461 5.101 4.640 -0.000 0.000 0.244 383 D C 1.173 177.480 176.300 0.011 0.000 1.134 383 D CA 0.994 54.990 54.000 -0.006 0.000 0.930 383 D CB 1.431 42.225 40.800 -0.010 0.000 1.175 383 D HN 0.965 nan 8.370 nan 0.000 0.437 384 G N 0.240 109.039 108.800 -0.001 0.000 2.136 384 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 384 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 384 G C 0.402 175.307 174.900 0.008 0.000 0.989 384 G CA 0.037 45.148 45.100 0.020 0.000 0.682 384 G HN 0.362 nan 8.290 nan 0.000 0.522 385 L N -0.980 120.224 121.223 -0.031 0.000 2.985 385 L HA 0.679 5.019 4.340 -0.000 0.000 0.201 385 L C 1.811 178.629 176.870 -0.087 0.000 1.291 385 L CA 0.349 55.149 54.840 -0.066 0.000 1.141 385 L CB 0.876 42.897 42.059 -0.064 0.000 2.131 385 L HN 0.209 nan 8.230 nan 0.000 0.538 386 S N -2.357 113.282 115.700 -0.102 0.000 2.979 386 S HA 0.059 4.529 4.470 -0.000 0.000 0.243 386 S C 0.137 174.546 174.600 -0.318 0.000 1.036 386 S CA 0.485 58.595 58.200 -0.150 0.000 0.846 386 S CB 0.191 63.396 63.200 0.009 0.000 0.806 386 S HN 0.751 nan 8.310 nan 0.000 0.568 387 D N -0.855 119.425 120.400 -0.199 0.000 2.603 387 D HA -0.129 4.511 4.640 -0.000 0.000 0.180 387 D C 0.421 176.638 176.300 -0.139 0.000 0.972 387 D CA 1.245 55.110 54.000 -0.224 0.000 1.022 387 D CB -1.373 39.229 40.800 -0.330 0.000 1.079 387 D HN 0.419 nan 8.370 nan 0.000 0.455 388 F N 0.880 120.799 119.950 -0.052 0.000 2.262 388 F HA 0.079 4.606 4.527 -0.000 0.000 0.292 388 F C 1.967 177.758 175.800 -0.014 0.000 1.081 388 F CA 1.154 59.131 58.000 -0.039 0.000 1.355 388 F CB -0.983 37.994 39.000 -0.037 0.000 1.069 388 F HN -0.060 nan 8.300 nan 0.000 0.506 389 T N -1.040 113.624 114.554 0.182 0.000 2.939 389 T HA 0.304 4.654 4.350 -0.000 0.000 0.319 389 T C 1.435 176.203 174.700 0.114 0.000 1.082 389 T CA 0.403 62.571 62.100 0.113 0.000 1.133 389 T CB 0.713 69.618 68.868 0.063 0.000 1.019 389 T HN 0.813 nan 8.240 nan 0.000 0.548 390 G N 2.054 110.924 108.800 0.117 0.000 2.184 390 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 390 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 390 G C 0.195 175.208 174.900 0.187 0.000 0.975 390 G CA 0.234 45.422 45.100 0.147 0.000 0.642 390 G HN 1.180 nan 8.290 nan 0.000 0.536 391 S N -1.415 114.388 115.700 0.171 0.000 2.648 391 S HA 0.689 5.159 4.470 -0.000 0.000 0.305 391 S C -0.038 174.651 174.600 0.148 0.000 1.094 391 S CA -0.573 57.743 58.200 0.193 0.000 0.983 391 S CB 2.635 65.957 63.200 0.202 0.000 1.101 391 S HN 0.634 nan 8.310 nan 0.000 0.514 392 V N 3.136 123.157 119.914 0.178 0.000 2.320 392 V HA 0.281 4.401 4.120 -0.000 0.000 0.265 392 V C -0.093 176.083 176.094 0.137 0.000 1.048 392 V CA -0.322 62.083 62.300 0.175 0.000 0.865 392 V CB -0.377 31.621 31.823 0.292 0.000 1.043 392 V HN 0.604 nan 8.190 nan 0.000 0.474 393 L N 4.801 126.017 121.223 -0.012 0.000 2.468 393 L HA 0.673 5.013 4.340 -0.000 0.000 0.254 393 L C 0.366 177.070 176.870 -0.277 0.000 1.171 393 L CA -0.593 54.168 54.840 -0.131 0.000 0.809 393 L CB 0.559 42.432 42.059 -0.309 0.000 1.155 393 L HN 0.567 nan 8.230 nan 0.000 0.473 394 R N 1.631 121.906 120.500 -0.375 0.000 2.542 394 R HA 0.549 4.889 4.340 -0.000 0.000 0.284 394 R C -1.998 174.001 176.300 -0.502 0.000 1.167 394 R CA -0.429 55.284 56.100 -0.644 0.000 1.000 394 R CB 1.079 30.756 30.300 -1.039 0.000 1.229 394 R HN 0.606 nan 8.270 nan 0.000 0.416 395 L N 1.905 122.871 121.223 -0.429 0.000 2.319 395 L HA 0.537 4.877 4.340 -0.000 0.000 0.267 395 L C -0.580 176.268 176.870 -0.037 0.000 1.011 395 L CA -1.187 53.494 54.840 -0.266 0.000 0.818 395 L CB 1.872 43.704 42.059 -0.378 0.000 1.316 395 L HN 0.554 nan 8.230 nan 0.000 0.432 396 D N 0.474 120.936 120.400 0.103 0.000 2.454 396 D HA 0.267 4.907 4.640 -0.000 0.000 0.225 396 D C 0.374 176.838 176.300 0.273 0.000 1.081 396 D CA -0.401 53.799 54.000 0.334 0.000 0.864 396 D CB 1.846 42.864 40.800 0.364 0.000 1.040 396 D HN 0.212 nan 8.370 nan 0.000 0.517 397 V N 2.409 122.504 119.914 0.301 0.000 3.306 397 V HA -0.004 4.116 4.120 -0.000 0.000 0.264 397 V C 0.534 176.838 176.094 0.350 0.000 1.149 397 V CA 0.570 63.085 62.300 0.358 0.000 1.143 397 V CB -0.256 31.818 31.823 0.419 0.000 0.767 397 V HN 0.491 nan 8.190 nan 0.000 0.476 398 D N 1.756 122.338 120.400 0.303 0.000 2.688 398 D HA 0.153 4.793 4.640 -0.000 0.000 0.228 398 D C 0.451 176.867 176.300 0.194 0.000 1.116 398 D CA 0.434 54.587 54.000 0.255 0.000 1.023 398 D CB 0.588 41.519 40.800 0.218 0.000 1.100 398 D HN 0.222 nan 8.370 nan 0.000 0.487 399 T N -0.269 114.394 114.554 0.183 0.000 2.929 399 T HA 0.131 4.481 4.350 -0.000 0.000 0.284 399 T C 0.752 175.519 174.700 0.113 0.000 1.014 399 T CA -0.641 61.537 62.100 0.130 0.000 1.051 399 T CB 1.426 70.356 68.868 0.102 0.000 1.028 399 T HN 0.038 nan 8.240 nan 0.000 0.485 400 D N 2.348 122.796 120.400 0.081 0.000 2.389 400 D HA 0.105 4.745 4.640 -0.000 0.000 0.206 400 D C 0.547 176.871 176.300 0.039 0.000 1.055 400 D CA 0.011 54.046 54.000 0.059 0.000 0.856 400 D CB 0.280 41.108 40.800 0.045 0.000 0.957 400 D HN 0.356 nan 8.370 nan 0.000 0.509 401 M N -0.071 119.552 119.600 0.038 0.000 2.250 401 M HA -0.053 4.427 4.480 -0.000 0.000 0.325 401 M C 0.725 177.045 176.300 0.033 0.000 1.084 401 M CA 0.398 55.709 55.300 0.020 0.000 1.161 401 M CB 0.737 33.337 32.600 0.000 0.000 1.481 401 M HN -0.073 nan 8.290 nan 0.000 0.449 402 c N 1.831 120.442 118.600 0.018 0.000 3.525 402 c HA 0.262 4.832 4.570 -0.000 0.000 0.289 402 c C 1.334 175.464 174.090 0.066 0.000 1.496 402 c CA -0.515 55.835 56.329 0.036 0.000 1.804 402 c CB -0.967 41.512 42.510 -0.051 0.000 2.708 402 c HN 0.888 nan 8.230 nan 0.000 0.642 403 N N 0.403 119.117 118.700 0.023 0.000 2.348 403 N HA 0.114 4.854 4.740 -0.000 0.000 0.183 403 N C 0.155 175.644 175.510 -0.036 0.000 1.094 403 N CA 0.466 53.519 53.050 0.005 0.000 0.885 403 N CB 0.949 39.428 38.487 -0.013 0.000 1.065 403 N HN 0.341 nan 8.380 nan 0.000 0.472 404 V N 2.312 122.177 119.914 -0.082 0.000 2.735 404 V HA 0.330 4.450 4.120 -0.000 0.000 0.310 404 V C -1.808 174.140 176.094 -0.244 0.000 1.061 404 V CA -1.787 60.394 62.300 -0.199 0.000 0.913 404 V CB 2.510 34.171 31.823 -0.270 0.000 1.005 404 V HN -0.199 nan 8.190 nan 0.000 0.428 405 P HA 0.029 nan 4.420 nan 0.000 0.220 405 P C -0.977 176.024 177.300 -0.497 0.000 1.148 405 P CA 1.209 64.042 63.100 -0.444 0.000 0.803 405 P CB -0.126 31.217 31.700 -0.595 0.000 0.782 406 Y N -3.842 116.205 120.300 -0.423 0.000 2.504 406 Y HA 0.696 5.246 4.550 -0.000 0.000 0.344 406 Y C 0.111 175.919 175.900 -0.152 0.000 1.023 406 Y CA -1.772 56.151 58.100 -0.295 0.000 1.020 406 Y CB 0.398 38.645 38.460 -0.355 0.000 1.282 406 Y HN -0.331 nan 8.280 nan 0.000 0.454 407 S N 2.753 118.483 115.700 0.051 0.000 2.640 407 S HA 0.647 5.117 4.470 -0.000 0.000 0.262 407 S C -0.548 174.079 174.600 0.044 0.000 1.232 407 S CA -0.443 57.760 58.200 0.005 0.000 0.988 407 S CB 0.244 63.478 63.200 0.056 0.000 1.034 407 S HN 0.636 nan 8.310 nan 0.000 0.569 408 I N 2.136 122.653 120.570 -0.089 0.000 2.582 408 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 408 I C -2.464 173.516 176.117 -0.229 0.000 1.066 408 I CA -2.441 58.755 61.300 -0.174 0.000 1.053 408 I CB 2.176 40.000 38.000 -0.293 0.000 1.241 408 I HN 0.501 nan 8.210 nan 0.000 0.421 409 P HA 0.231 nan 4.420 nan 0.000 0.269 409 P C 0.231 177.553 177.300 0.037 0.000 1.209 409 P CA -0.223 62.699 63.100 -0.296 0.000 0.776 409 P CB 0.673 31.860 31.700 -0.855 0.000 0.876 410 R N 0.778 121.438 120.500 0.267 0.000 2.115 410 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 410 R C 1.760 178.245 176.300 0.309 0.000 1.111 410 R CA 1.435 57.852 56.100 0.527 0.000 0.976 410 R CB -0.546 29.912 30.300 0.264 0.000 0.870 410 R HN 0.489 nan 8.270 nan 0.000 0.445 411 S N 0.705 116.503 115.700 0.164 0.000 2.555 411 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 411 S C 0.453 175.157 174.600 0.174 0.000 0.978 411 S CA 0.119 58.406 58.200 0.145 0.000 0.934 411 S CB -0.275 63.013 63.200 0.148 0.000 0.766 411 S HN 0.243 nan 8.310 nan 0.000 0.533 412 N N 2.934 121.737 118.700 0.172 0.000 2.441 412 N HA 0.149 4.889 4.740 -0.000 0.000 0.251 412 N C -2.273 173.354 175.510 0.194 0.000 1.242 412 N CA -1.406 51.771 53.050 0.211 0.000 0.898 412 N CB 0.328 38.894 38.487 0.132 0.000 1.100 412 N HN 0.042 nan 8.380 nan 0.000 0.443 413 P HA 0.099 nan 4.420 nan 0.000 0.255 413 P C -0.714 176.444 177.300 -0.235 0.000 1.357 413 P CA 0.793 63.886 63.100 -0.012 0.000 0.839 413 P CB 0.135 31.815 31.700 -0.033 0.000 1.356 414 H N -2.291 116.839 119.070 0.100 0.000 3.591 414 H HA 0.110 4.666 4.556 -0.000 0.000 0.232 414 H C -0.123 175.292 175.328 0.145 0.000 1.304 414 H CA -0.625 55.480 56.048 0.095 0.000 1.112 414 H CB -0.287 29.512 29.762 0.061 0.000 2.909 414 H HN 0.069 nan 8.280 nan 0.000 0.595 422 P HA -0.046 nan 4.420 nan 0.000 0.222 422 P C 0.971 178.316 177.300 0.076 0.000 1.153 422 P CA 0.997 64.138 63.100 0.069 0.000 0.798 422 P CB 0.566 32.281 31.700 0.026 0.000 0.796 423 E N -0.208 120.072 120.200 0.133 0.000 2.077 423 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 423 E C 0.578 177.213 176.600 0.058 0.000 0.989 423 E CA 0.495 56.946 56.400 0.084 0.000 0.800 423 E CB -1.007 28.764 29.700 0.117 0.000 0.746 423 E HN 0.013 nan 8.360 nan 0.000 0.452 424 V N 1.350 121.323 119.914 0.099 0.000 2.788 424 V HA -0.103 4.017 4.120 -0.000 0.000 0.307 424 V C 0.467 176.674 176.094 0.188 0.000 1.069 424 V CA 0.891 63.246 62.300 0.093 0.000 1.173 424 V CB 0.594 32.401 31.823 -0.026 0.000 0.925 424 V HN 0.223 nan 8.190 nan 0.000 0.492 425 F N 2.508 122.486 119.950 0.048 0.000 2.871 425 F HA 0.706 5.233 4.527 -0.000 0.000 0.344 425 F C 0.432 176.309 175.800 0.129 0.000 1.078 425 F CA 0.521 58.567 58.000 0.077 0.000 1.149 425 F CB 0.472 39.461 39.000 -0.018 0.000 1.087 425 F HN 0.667 nan 8.300 nan 0.000 0.557 426 A N 0.265 123.194 122.820 0.183 0.000 2.574 426 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 426 A C -1.832 175.891 177.584 0.233 0.000 0.987 426 A CA -0.055 52.062 52.037 0.132 0.000 0.678 426 A CB 0.124 19.188 19.000 0.108 0.000 1.296 426 A HN 0.730 nan 8.150 nan 0.000 0.420 427 H N -1.646 117.472 119.070 0.080 0.000 2.918 427 H HA 0.742 5.298 4.556 -0.000 0.000 0.303 427 H C 0.452 175.834 175.328 0.091 0.000 1.380 427 H CA -0.077 56.024 56.048 0.088 0.000 1.134 427 H CB 1.148 30.953 29.762 0.072 0.000 1.842 427 H HN 2.407 nan 8.280 nan 0.000 0.533 428 G N -0.284 108.463 108.800 -0.089 0.000 2.144 428 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 428 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 428 G C -0.287 174.695 174.900 0.137 0.000 0.988 428 G CA -0.008 45.060 45.100 -0.054 0.000 0.659 428 G HN 0.569 nan 8.290 nan 0.000 0.522 429 L N -0.053 121.274 121.223 0.173 0.000 2.417 429 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 429 L C 1.533 178.635 176.870 0.387 0.000 1.158 429 L CA -0.687 54.267 54.840 0.191 0.000 0.819 429 L CB 0.703 42.839 42.059 0.129 0.000 1.112 429 L HN 0.139 nan 8.230 nan 0.000 0.458 430 H N -0.243 118.834 119.070 0.012 0.000 2.311 430 H HA 0.162 4.718 4.556 -0.000 0.000 0.289 430 H C -0.292 174.995 175.328 -0.068 0.000 1.022 430 H CA 0.096 56.160 56.048 0.027 0.000 1.416 430 H CB 0.369 30.145 29.762 0.022 0.000 1.480 430 H HN 0.491 nan 8.280 nan 0.000 0.609 431 D N 1.457 121.810 120.400 -0.079 0.000 2.443 431 D HA 0.242 4.882 4.640 -0.000 0.000 0.281 431 D C -2.818 173.414 176.300 -0.113 0.000 1.210 431 D CA -2.138 51.674 54.000 -0.314 0.000 0.875 431 D CB 1.046 41.390 40.800 -0.760 0.000 1.125 431 D HN 0.044 nan 8.370 nan 0.000 0.503 432 P HA 0.361 nan 4.420 nan 0.000 0.278 432 P C 0.479 177.803 177.300 0.041 0.000 1.238 432 P CA -0.325 62.790 63.100 0.024 0.000 0.794 432 P CB 1.492 33.224 31.700 0.053 0.000 0.955 433 G N 1.666 110.513 108.800 0.079 0.000 2.574 433 G HA2 0.251 4.211 3.960 -0.000 0.000 0.248 433 G HA3 0.251 4.211 3.960 -0.000 0.000 0.248 433 G C -0.472 174.504 174.900 0.126 0.000 1.422 433 G CA -0.560 44.606 45.100 0.111 0.000 1.051 433 G HN 0.464 nan 8.290 nan 0.000 0.560 434 R N -0.666 119.931 120.500 0.162 0.000 2.442 434 R HA 0.194 4.533 4.340 -0.000 0.000 0.291 434 R C -0.926 175.440 176.300 0.111 0.000 1.069 434 R CA -0.141 56.049 56.100 0.148 0.000 1.022 434 R CB -0.063 30.380 30.300 0.238 0.000 0.976 434 R HN 0.370 nan 8.270 nan 0.000 0.443 435 c N 3.889 122.539 118.600 0.083 0.000 2.330 435 c HA 0.506 5.076 4.570 -0.000 0.000 0.344 435 c C 0.851 174.952 174.090 0.019 0.000 1.273 435 c CA -0.778 55.603 56.329 0.088 0.000 1.879 435 c CB 0.560 43.124 42.510 0.091 0.000 2.376 435 c HN 0.849 nan 8.230 nan 0.000 0.534 436 A N 2.934 125.755 122.820 0.001 0.000 2.406 436 A HA 0.576 4.896 4.320 -0.000 0.000 0.243 436 A C -0.380 177.195 177.584 -0.016 0.000 1.082 436 A CA -0.041 51.944 52.037 -0.087 0.000 0.786 436 A CB 0.269 19.183 19.000 -0.142 0.000 1.029 436 A HN 0.822 nan 8.150 nan 0.000 0.495 437 V N 2.783 122.642 119.914 -0.091 0.000 2.555 437 V HA 0.187 4.307 4.120 -0.000 0.000 0.283 437 V C -0.989 175.040 176.094 -0.109 0.000 1.020 437 V CA -0.696 61.563 62.300 -0.067 0.000 0.883 437 V CB 1.453 33.234 31.823 -0.069 0.000 1.030 437 V HN 0.982 nan 8.190 nan 0.000 0.448 438 D N 4.480 124.845 120.400 -0.059 0.000 2.277 438 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 438 D C 0.196 176.482 176.300 -0.022 0.000 1.134 438 D CA -0.097 53.866 54.000 -0.061 0.000 0.863 438 D CB 1.202 42.058 40.800 0.094 0.000 1.143 438 D HN 0.421 nan 8.370 nan 0.000 0.458 449 T N 3.274 117.877 114.554 0.082 0.000 2.829 449 T HA 0.783 5.133 4.350 -0.000 0.000 0.280 449 T C -0.574 174.207 174.700 0.136 0.000 0.999 449 T CA -0.448 61.739 62.100 0.144 0.000 0.983 449 T CB 1.733 70.746 68.868 0.241 0.000 0.968 449 T HN 0.379 nan 8.240 nan 0.000 0.446 450 I N 2.842 123.497 120.570 0.141 0.000 2.406 450 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 450 I C -0.824 175.411 176.117 0.197 0.000 0.999 450 I CA -0.797 60.580 61.300 0.128 0.000 1.124 450 I CB 1.480 39.523 38.000 0.072 0.000 1.289 450 I HN 0.492 nan 8.210 nan 0.000 0.441 451 L N 6.073 127.446 121.223 0.250 0.000 2.346 451 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 451 L C -1.039 175.988 176.870 0.262 0.000 1.006 451 L CA -0.011 54.979 54.840 0.250 0.000 0.817 451 L CB 1.771 44.040 42.059 0.351 0.000 1.272 451 L HN 0.584 nan 8.230 nan 0.000 0.421 452 c N 1.567 120.261 118.600 0.156 0.000 2.364 452 c HA 0.548 5.118 4.570 -0.000 0.000 0.324 452 c C 0.270 174.400 174.090 0.068 0.000 1.234 452 c CA -1.132 55.288 56.329 0.152 0.000 1.417 452 c CB 1.268 43.837 42.510 0.099 0.000 2.101 452 c HN 0.848 nan 8.230 nan 0.000 0.466 453 S N 2.453 118.236 115.700 0.138 0.000 2.533 453 S HA 0.320 4.790 4.470 -0.000 0.000 0.282 453 S C -0.685 173.918 174.600 0.004 0.000 1.304 453 S CA 0.337 58.543 58.200 0.011 0.000 1.063 453 S CB 0.472 63.729 63.200 0.095 0.000 0.881 453 S HN 0.771 nan 8.310 nan 0.000 0.493 454 D N 1.491 121.862 120.400 -0.048 0.000 2.780 454 D HA 0.434 5.074 4.640 -0.000 0.000 0.242 454 D C -1.123 175.136 176.300 -0.068 0.000 1.135 454 D CA -0.545 53.424 54.000 -0.052 0.000 0.859 454 D CB 2.178 42.938 40.800 -0.066 0.000 1.530 454 D HN 0.568 nan 8.370 nan 0.000 0.493 455 S N 2.364 118.025 115.700 -0.065 0.000 2.060 455 S HA 0.250 4.720 4.470 -0.000 0.000 0.156 455 S C 0.420 175.005 174.600 -0.025 0.000 1.690 455 S CA -1.061 57.108 58.200 -0.051 0.000 1.238 455 S CB -0.512 62.663 63.200 -0.042 0.000 1.150 455 S HN 0.578 nan 8.310 nan 0.000 0.437 462 S N 0.810 116.432 115.700 -0.129 0.000 2.722 462 S HA 0.945 5.415 4.470 -0.000 0.000 0.292 462 S C 0.088 174.577 174.600 -0.185 0.000 1.135 462 S CA -0.564 57.547 58.200 -0.149 0.000 1.003 462 S CB 1.759 64.885 63.200 -0.124 0.000 1.067 462 S HN 1.631 nan 8.310 nan 0.000 0.546 463 A N 1.381 124.082 122.820 -0.198 0.000 3.300 463 A HA 0.426 4.746 4.320 -0.000 0.000 0.300 463 A C 0.297 177.788 177.584 -0.155 0.000 1.099 463 A CA -0.880 51.021 52.037 -0.227 0.000 0.846 463 A CB 0.230 18.991 19.000 -0.399 0.000 1.255 463 A HN 0.647 nan 8.150 nan 0.000 0.519 464 R N 0.363 120.807 120.500 -0.093 0.000 2.903 464 R HA 0.252 4.592 4.340 -0.000 0.000 0.277 464 R C 0.209 176.513 176.300 0.006 0.000 0.973 464 R CA 1.010 57.085 56.100 -0.041 0.000 1.149 464 R CB 0.092 30.374 30.300 -0.029 0.000 1.068 464 R HN 0.998 nan 8.270 nan 0.000 0.470 490 P HA 0.651 nan 4.420 nan 0.000 0.304 490 P C -0.657 176.651 177.300 0.014 0.000 1.360 490 P CA -0.536 62.562 63.100 -0.003 0.000 0.869 490 P CB 1.531 33.230 31.700 -0.002 0.000 0.988 491 L N 2.331 123.571 121.223 0.028 0.000 2.375 491 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 491 L C 1.749 178.686 176.870 0.111 0.000 1.107 491 L CA -0.717 54.171 54.840 0.080 0.000 0.806 491 L CB 1.130 43.264 42.059 0.125 0.000 1.146 491 L HN 0.161 nan 8.230 nan 0.000 0.447 492 V N 1.540 121.542 119.914 0.147 0.000 2.379 492 V HA 0.106 4.226 4.120 -0.000 0.000 0.245 492 V C 1.042 177.291 176.094 0.258 0.000 1.044 492 V CA 1.719 64.116 62.300 0.162 0.000 1.036 492 V CB -0.133 31.758 31.823 0.113 0.000 0.664 492 V HN 1.065 nan 8.190 nan 0.000 0.453 493 G N -2.316 106.700 108.800 0.361 0.000 2.351 493 G HA2 0.511 4.471 3.960 -0.000 0.000 0.279 493 G HA3 0.511 4.471 3.960 -0.000 0.000 0.279 493 G C -0.608 174.240 174.900 -0.086 0.000 1.297 493 G CA 0.064 45.342 45.100 0.297 0.000 0.886 493 G HN 0.778 nan 8.290 nan 0.000 0.493 494 G N -1.626 106.804 108.800 -0.617 0.000 2.608 494 G HA2 0.959 4.919 3.960 -0.000 0.000 0.291 494 G HA3 0.959 4.919 3.960 -0.000 0.000 0.291 494 G C -1.318 173.054 174.900 -0.880 0.000 1.425 494 G CA 0.252 44.459 45.100 -1.489 0.000 0.787 494 G HN 1.872 nan 8.290 nan 0.000 0.484 495 F N -1.968 117.454 119.950 -0.879 0.000 2.686 495 F HA 0.771 5.298 4.527 -0.000 0.000 0.311 495 F C -1.193 174.334 175.800 -0.455 0.000 1.128 495 F CA -1.524 56.158 58.000 -0.529 0.000 0.946 495 F CB 1.669 40.416 39.000 -0.422 0.000 1.336 495 F HN 0.393 nan 8.300 nan 0.000 0.457 496 V N 2.616 122.382 119.914 -0.247 0.000 2.328 496 V HA 0.183 4.303 4.120 -0.000 0.000 0.278 496 V C -0.923 175.110 176.094 -0.101 0.000 1.021 496 V CA -0.652 61.402 62.300 -0.410 0.000 0.838 496 V CB 0.809 32.272 31.823 -0.600 0.000 0.999 496 V HN 0.758 nan 8.190 nan 0.000 0.447 497 Y N 6.012 126.241 120.300 -0.119 0.000 2.569 497 Y HA 0.314 4.864 4.550 -0.000 0.000 0.332 497 Y C 0.960 176.736 175.900 -0.207 0.000 1.120 497 Y CA 0.151 58.237 58.100 -0.022 0.000 1.416 497 Y CB 0.387 38.861 38.460 0.024 0.000 1.210 497 Y HN 0.531 nan 8.280 nan 0.000 0.528 498 R N 4.127 124.192 120.500 -0.724 0.000 2.659 498 R HA 0.322 4.662 4.340 -0.000 0.000 0.418 498 R C 0.288 176.291 176.300 -0.494 0.000 1.076 498 R CA -0.079 55.634 56.100 -0.644 0.000 1.093 498 R CB 0.206 30.287 30.300 -0.366 0.000 1.400 498 R HN 0.854 nan 8.270 nan 0.000 0.583 499 G N -1.327 106.786 108.800 -1.146 0.000 2.588 499 G HA2 0.098 4.058 3.960 -0.000 0.000 0.281 499 G HA3 0.098 4.058 3.960 -0.000 0.000 0.281 499 G C 0.632 175.547 174.900 0.026 0.000 1.236 499 G CA -0.032 44.730 45.100 -0.563 0.000 0.969 499 G HN 0.388 nan 8.290 nan 0.000 0.504 500 c N -1.655 117.002 118.600 0.095 0.000 2.935 500 c HA 0.235 4.805 4.570 -0.000 0.000 0.308 500 c C 2.109 176.292 174.090 0.155 0.000 1.263 500 c CA 0.537 56.933 56.329 0.112 0.000 1.738 500 c CB -0.557 41.974 42.510 0.035 0.000 2.237 500 c HN 0.734 nan 8.230 nan 0.000 0.600 501 Q N 1.197 121.120 119.800 0.206 0.000 2.137 501 Q HA 0.019 4.359 4.340 -0.000 0.000 0.198 501 Q C 0.952 177.052 176.000 0.167 0.000 0.960 501 Q CA 1.228 57.123 55.803 0.154 0.000 0.847 501 Q CB -0.177 28.634 28.738 0.122 0.000 0.915 501 Q HN 0.608 nan 8.270 nan 0.000 0.448 502 S N 0.243 116.099 115.700 0.259 0.000 2.457 502 S HA 0.148 4.618 4.470 -0.000 0.000 0.289 502 S C 0.434 175.179 174.600 0.240 0.000 1.163 502 S CA -0.373 57.933 58.200 0.176 0.000 1.078 502 S CB 1.222 64.447 63.200 0.041 0.000 0.987 502 S HN 0.260 nan 8.310 nan 0.000 0.482 503 E N 3.334 123.624 120.200 0.150 0.000 2.042 503 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 503 E C 2.104 178.810 176.600 0.176 0.000 0.974 503 E CA 0.413 56.897 56.400 0.140 0.000 0.806 503 E CB -0.011 29.726 29.700 0.061 0.000 0.769 503 E HN 0.791 nan 8.360 nan 0.000 0.451 504 R N 0.632 121.212 120.500 0.133 0.000 2.211 504 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 504 R C 1.915 178.327 176.300 0.187 0.000 1.144 504 R CA 1.135 57.319 56.100 0.140 0.000 0.992 504 R CB -0.325 30.033 30.300 0.098 0.000 0.869 504 R HN 0.124 nan 8.270 nan 0.000 0.462 505 L N -0.583 120.753 121.223 0.189 0.000 2.590 505 L HA 0.212 4.552 4.340 -0.000 0.000 0.227 505 L C 0.179 177.203 176.870 0.257 0.000 1.099 505 L CA -0.293 54.598 54.840 0.085 0.000 0.872 505 L CB -0.083 41.789 42.059 -0.313 0.000 1.088 505 L HN 0.086 nan 8.230 nan 0.000 0.479 506 Y N 0.522 120.988 120.300 0.278 0.000 2.805 506 Y HA 0.292 4.842 4.550 -0.000 0.000 0.337 506 Y C 1.650 177.676 175.900 0.209 0.000 1.252 506 Y CA 1.240 59.533 58.100 0.322 0.000 1.515 506 Y CB 0.470 39.052 38.460 0.203 0.000 1.305 506 Y HN 0.329 nan 8.280 nan 0.000 0.600 507 G N 2.664 111.269 108.800 -0.326 0.000 2.257 507 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.267 507 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.267 507 G C 0.328 175.259 174.900 0.051 0.000 0.984 507 G CA 0.476 45.486 45.100 -0.151 0.000 0.626 507 G HN 0.743 nan 8.290 nan 0.000 0.540 508 S N 0.082 115.839 115.700 0.095 0.000 2.576 508 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 508 S C -0.221 174.417 174.600 0.062 0.000 1.339 508 S CA -0.244 58.043 58.200 0.145 0.000 1.039 508 S CB 0.612 63.863 63.200 0.084 0.000 0.902 508 S HN 0.273 nan 8.310 nan 0.000 0.516 509 Y N 1.174 121.446 120.300 -0.046 0.000 2.350 509 Y HA 0.402 4.952 4.550 -0.000 0.000 0.340 509 Y C 0.162 175.917 175.900 -0.241 0.000 1.006 509 Y CA -0.791 57.234 58.100 -0.124 0.000 1.166 509 Y CB 0.466 38.946 38.460 0.033 0.000 1.168 509 Y HN 0.243 nan 8.280 nan 0.000 0.502 510 V N 5.398 124.969 119.914 -0.572 0.000 2.435 510 V HA 0.454 4.574 4.120 -0.000 0.000 0.290 510 V C -0.605 175.032 176.094 -0.760 0.000 1.030 510 V CA -1.009 60.883 62.300 -0.679 0.000 0.881 510 V CB 1.082 32.214 31.823 -1.152 0.000 0.983 510 V HN 0.462 nan 8.190 nan 0.000 0.445 511 F N 1.645 121.427 119.950 -0.280 0.000 2.577 511 F HA 0.890 5.417 4.527 -0.000 0.000 0.318 511 F C 0.597 176.317 175.800 -0.134 0.000 1.065 511 F CA -0.449 57.424 58.000 -0.212 0.000 0.929 511 F CB 2.593 41.506 39.000 -0.144 0.000 1.237 511 F HN 0.643 nan 8.300 nan 0.000 0.468 512 G N 0.783 109.596 108.800 0.022 0.000 2.696 512 G HA2 0.520 4.480 3.960 -0.000 0.000 0.295 512 G HA3 0.520 4.480 3.960 -0.000 0.000 0.295 512 G C -2.062 172.809 174.900 -0.048 0.000 1.398 512 G CA -0.786 44.162 45.100 -0.252 0.000 0.920 512 G HN 0.542 nan 8.290 nan 0.000 0.492 513 D N -0.635 119.698 120.400 -0.112 0.000 2.478 513 D HA 0.242 4.881 4.640 -0.000 0.000 0.263 513 D C 1.337 177.640 176.300 0.005 0.000 1.153 513 D CA -0.982 53.009 54.000 -0.016 0.000 1.038 513 D CB 1.379 42.176 40.800 -0.004 0.000 1.120 513 D HN 0.340 nan 8.370 nan 0.000 0.564 514 R N -0.781 119.745 120.500 0.042 0.000 2.133 514 R HA -0.211 4.129 4.340 -0.000 0.000 0.247 514 R C 1.027 177.461 176.300 0.223 0.000 1.151 514 R CA 1.679 57.835 56.100 0.094 0.000 0.971 514 R CB -0.242 30.070 30.300 0.020 0.000 0.866 514 R HN 0.473 nan 8.270 nan 0.000 0.447 515 N N -1.272 117.533 118.700 0.174 0.000 2.270 515 N HA 0.050 4.790 4.740 -0.000 0.000 0.198 515 N C -0.006 175.597 175.510 0.156 0.000 1.117 515 N CA 0.812 53.969 53.050 0.179 0.000 0.845 515 N CB 1.040 39.597 38.487 0.117 0.000 0.980 515 N HN 0.352 nan 8.380 nan 0.000 0.486 516 G N 0.150 109.081 108.800 0.219 0.000 2.132 516 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.228 516 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.228 516 G C -0.680 174.380 174.900 0.266 0.000 1.000 516 G CA -0.279 45.050 45.100 0.382 0.000 0.693 516 G HN 0.472 nan 8.290 nan 0.000 0.515 517 N N 0.448 119.190 118.700 0.071 0.000 2.415 517 N HA 0.531 5.271 4.740 -0.000 0.000 0.250 517 N C 0.061 175.586 175.510 0.025 0.000 1.127 517 N CA -0.168 52.950 53.050 0.114 0.000 0.945 517 N CB 0.311 38.838 38.487 0.067 0.000 1.196 517 N HN 0.283 nan 8.380 nan 0.000 0.499 518 F N 1.870 121.897 119.950 0.129 0.000 2.370 518 F HA 0.547 5.074 4.527 -0.000 0.000 0.319 518 F C 0.387 176.223 175.800 0.060 0.000 1.129 518 F CA -1.061 56.999 58.000 0.100 0.000 1.109 518 F CB 0.724 39.770 39.000 0.078 0.000 1.262 518 F HN 0.190 nan 8.300 nan 0.000 0.534 519 L N -1.298 120.060 121.223 0.226 0.000 2.540 519 L HA 0.769 5.109 4.340 -0.000 0.000 0.256 519 L C -0.807 176.118 176.870 0.091 0.000 1.001 519 L CA -0.522 54.392 54.840 0.124 0.000 0.843 519 L CB 1.641 43.737 42.059 0.062 0.000 1.436 519 L HN 0.418 nan 8.230 nan 0.000 0.410 520 T N 1.130 115.714 114.554 0.049 0.000 2.932 520 T HA 0.827 5.177 4.350 -0.000 0.000 0.289 520 T C -1.135 173.568 174.700 0.005 0.000 1.039 520 T CA -0.450 61.670 62.100 0.033 0.000 1.024 520 T CB 1.013 69.899 68.868 0.029 0.000 1.090 520 T HN 0.628 nan 8.240 nan 0.000 0.496 521 L N 3.606 124.830 121.223 0.003 0.000 2.406 521 L HA 0.479 4.819 4.340 -0.000 0.000 0.270 521 L C -0.169 176.659 176.870 -0.071 0.000 0.982 521 L CA -0.621 54.123 54.840 -0.160 0.000 0.843 521 L CB 1.757 43.571 42.059 -0.409 0.000 1.225 521 L HN 0.521 nan 8.230 nan 0.000 0.412 522 Q N 1.998 121.820 119.800 0.037 0.000 2.301 522 Q HA 0.363 4.703 4.340 -0.000 0.000 0.267 522 Q C -0.835 175.443 176.000 0.464 0.000 1.035 522 Q CA -0.762 55.172 55.803 0.219 0.000 0.856 522 Q CB 3.009 31.849 28.738 0.170 0.000 1.337 522 Q HN 0.429 nan 8.270 nan 0.000 0.450 523 Q N 1.335 121.404 119.800 0.448 0.000 2.406 523 Q HA 0.196 4.536 4.340 -0.000 0.000 0.242 523 Q C -0.802 175.245 176.000 0.078 0.000 1.036 523 Q CA -0.127 55.794 55.803 0.197 0.000 0.904 523 Q CB 0.984 29.582 28.738 -0.233 0.000 1.244 523 Q HN 0.506 nan 8.270 nan 0.000 0.478 524 S N 4.703 120.455 115.700 0.086 0.000 2.563 524 S HA 0.074 4.544 4.470 -0.000 0.000 0.294 524 S C -1.840 172.769 174.600 0.015 0.000 1.279 524 S CA -1.021 57.213 58.200 0.057 0.000 1.069 524 S CB 0.476 63.710 63.200 0.056 0.000 0.828 524 S HN 0.617 nan 8.310 nan 0.000 0.497 525 P HA 0.185 nan 4.420 nan 0.000 0.279 525 P C -0.335 176.969 177.300 0.007 0.000 1.451 525 P CA 0.319 63.430 63.100 0.018 0.000 0.783 525 P CB -0.140 31.579 31.700 0.033 0.000 1.490 530 W N 2.405 123.680 121.300 -0.042 0.000 2.272 530 W HA 0.386 5.046 4.660 -0.000 0.000 0.286 530 W C -1.364 175.118 176.519 -0.062 0.000 1.052 530 W CA -0.277 57.029 57.345 -0.065 0.000 1.017 530 W CB 0.180 29.581 29.460 -0.097 0.000 0.874 530 W HN 0.489 nan 8.180 nan 0.000 0.264 531 Q N 1.077 120.975 119.800 0.164 0.000 2.185 531 Q HA 0.642 4.982 4.340 -0.000 0.000 0.225 531 Q C 0.110 176.096 176.000 -0.023 0.000 0.983 531 Q CA -0.628 55.203 55.803 0.047 0.000 0.950 531 Q CB 1.693 30.461 28.738 0.051 0.000 1.176 531 Q HN 0.318 nan 8.270 nan 0.000 0.510 532 E N -0.857 119.320 120.200 -0.039 0.000 2.392 532 E HA 0.753 5.103 4.350 -0.000 0.000 0.269 532 E C -1.462 175.127 176.600 -0.019 0.000 0.924 532 E CA -1.004 55.359 56.400 -0.062 0.000 0.784 532 E CB 1.704 31.339 29.700 -0.108 0.000 1.292 532 E HN 0.421 nan 8.360 nan 0.000 0.447 533 K N 1.284 121.681 120.400 -0.006 0.000 2.610 533 K HA 0.358 4.678 4.320 -0.000 0.000 0.267 533 K C -2.881 173.742 176.600 0.038 0.000 0.943 533 K CA -1.661 54.639 56.287 0.021 0.000 0.862 533 K CB 1.738 34.260 32.500 0.037 0.000 1.376 533 K HN 0.382 nan 8.250 nan 0.000 0.412 534 P HA 0.209 nan 4.420 nan 0.000 0.272 534 P C -1.239 176.121 177.300 0.099 0.000 1.230 534 P CA -0.603 62.542 63.100 0.075 0.000 0.788 534 P CB 0.572 32.313 31.700 0.068 0.000 0.949 535 L N 2.770 124.074 121.223 0.134 0.000 2.409 535 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 535 L C -0.790 176.188 176.870 0.179 0.000 0.980 535 L CA -0.724 54.208 54.840 0.153 0.000 0.826 535 L CB 0.921 43.038 42.059 0.097 0.000 1.268 535 L HN 0.581 nan 8.230 nan 0.000 0.407 536 c N 3.542 122.251 118.600 0.181 0.000 2.470 536 c HA 0.763 5.333 4.570 -0.000 0.000 0.341 536 c C -0.368 173.814 174.090 0.153 0.000 1.190 536 c CA -1.058 55.364 56.329 0.155 0.000 1.904 536 c CB 0.971 43.545 42.510 0.108 0.000 2.354 536 c HN 0.838 nan 8.230 nan 0.000 0.509 537 L N 2.196 123.496 121.223 0.129 0.000 2.329 537 L HA 0.801 5.141 4.340 -0.000 0.000 0.279 537 L C 0.559 177.474 176.870 0.076 0.000 1.014 537 L CA -0.055 54.848 54.840 0.105 0.000 0.814 537 L CB 1.696 43.826 42.059 0.117 0.000 1.257 537 L HN 1.110 nan 8.230 nan 0.000 0.424 538 G N 0.509 109.337 108.800 0.047 0.000 2.660 538 G HA2 0.529 4.489 3.960 -0.000 0.000 0.294 538 G HA3 0.529 4.489 3.960 -0.000 0.000 0.294 538 G C -1.106 173.803 174.900 0.015 0.000 1.369 538 G CA -0.393 44.727 45.100 0.034 0.000 0.912 538 G HN 0.346 nan 8.290 nan 0.000 0.479 539 T N 1.014 115.584 114.554 0.027 0.000 2.907 539 T HA 0.529 4.879 4.350 -0.000 0.000 0.298 539 T C 0.053 174.753 174.700 -0.000 0.000 1.017 539 T CA 0.231 62.339 62.100 0.015 0.000 1.118 539 T CB 0.971 69.869 68.868 0.051 0.000 0.948 539 T HN 0.428 nan 8.240 nan 0.000 0.531 540 S N 2.095 117.788 115.700 -0.011 0.000 2.511 540 S HA 0.587 5.057 4.470 -0.000 0.000 0.233 540 S C 0.697 175.289 174.600 -0.014 0.000 1.104 540 S CA -0.359 57.831 58.200 -0.017 0.000 1.129 540 S CB 1.005 64.185 63.200 -0.033 0.000 1.159 540 S HN 1.270 nan 8.310 nan 0.000 0.451 541 G N 3.244 112.041 108.800 -0.005 0.000 2.556 541 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.283 541 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.283 541 G C 1.033 175.934 174.900 0.001 0.000 1.177 541 G CA 0.359 45.458 45.100 -0.002 0.000 0.978 541 G HN 1.315 nan 8.290 nan 0.000 0.554 542 S N -1.337 114.363 115.700 -0.001 0.000 2.507 542 S HA 0.127 4.597 4.470 -0.000 0.000 0.235 542 S C 1.285 175.878 174.600 -0.012 0.000 0.988 542 S CA 1.274 59.475 58.200 0.001 0.000 0.944 542 S CB -0.339 62.862 63.200 0.003 0.000 0.762 542 S HN 1.627 nan 8.310 nan 0.000 0.526 543 c N 4.827 123.414 118.600 -0.020 0.000 2.239 543 c HA 0.597 5.167 4.570 -0.000 0.000 0.323 543 c C 0.267 174.319 174.090 -0.063 0.000 1.205 543 c CA -1.107 55.202 56.329 -0.034 0.000 1.584 543 c CB -0.580 41.917 42.510 -0.022 0.000 2.201 543 c HN 0.322 nan 8.230 nan 0.000 0.475 544 R N 3.292 123.711 120.500 -0.134 0.000 2.553 544 R HA 0.440 4.779 4.340 -0.000 0.000 0.263 544 R C 1.035 177.225 176.300 -0.183 0.000 1.066 544 R CA -0.481 55.478 56.100 -0.235 0.000 1.135 544 R CB 0.464 30.371 30.300 -0.655 0.000 1.148 544 R HN 0.900 nan 8.270 nan 0.000 0.558 545 G N 0.336 109.082 108.800 -0.089 0.000 3.523 545 G HA2 0.207 4.167 3.960 -0.000 0.000 0.270 545 G HA3 0.207 4.167 3.960 -0.000 0.000 0.270 545 G C -0.445 174.521 174.900 0.111 0.000 1.134 545 G CA 0.070 45.191 45.100 0.035 0.000 0.825 545 G HN 0.551 nan 8.290 nan 0.000 0.534 546 Y N -1.489 118.799 120.300 -0.019 0.000 2.715 546 Y HA 0.824 5.374 4.550 -0.000 0.000 0.331 546 Y C -0.983 174.851 175.900 -0.111 0.000 1.197 546 Y CA -2.936 55.088 58.100 -0.127 0.000 1.079 546 Y CB 1.146 39.513 38.460 -0.156 0.000 1.298 546 Y HN 0.054 nan 8.280 nan 0.000 0.477 547 F N -1.095 118.814 119.950 -0.068 0.000 2.711 547 F HA 0.831 5.357 4.527 -0.000 0.000 0.313 547 F C -0.947 174.848 175.800 -0.008 0.000 1.141 547 F CA -1.262 56.526 58.000 -0.353 0.000 0.941 547 F CB 1.095 39.468 39.000 -1.045 0.000 1.349 547 F HN 0.640 nan 8.300 nan 0.000 0.464 548 S N 0.243 116.132 115.700 0.315 0.000 2.646 548 S HA 0.826 5.296 4.470 -0.000 0.000 0.276 548 S C 0.273 175.028 174.600 0.258 0.000 1.222 548 S CA -0.151 58.181 58.200 0.220 0.000 1.014 548 S CB 0.840 64.198 63.200 0.263 0.000 0.991 548 S HN 2.412 nan 8.310 nan 0.000 0.533 549 G N 1.094 109.907 108.800 0.023 0.000 2.645 549 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.239 549 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.239 549 G C -0.853 173.970 174.900 -0.127 0.000 1.331 549 G CA -0.205 44.850 45.100 -0.074 0.000 0.890 549 G HN 1.108 nan 8.290 nan 0.000 0.572 550 H N -1.176 118.020 119.070 0.210 0.000 2.573 550 H HA 0.622 5.178 4.556 -0.000 0.000 0.351 550 H C 0.597 176.027 175.328 0.170 0.000 1.163 550 H CA -0.910 55.255 56.048 0.195 0.000 1.205 550 H CB 1.385 31.209 29.762 0.103 0.000 1.605 550 H HN 0.528 nan 8.280 nan 0.000 0.525 551 I N 3.437 124.170 120.570 0.271 0.000 2.533 551 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 551 I C 0.613 176.711 176.117 -0.032 0.000 1.109 551 I CA 0.437 61.750 61.300 0.023 0.000 1.412 551 I CB 0.680 38.620 38.000 -0.100 0.000 1.396 551 I HN 0.558 nan 8.210 nan 0.000 0.543 552 L N 5.699 126.871 121.223 -0.085 0.000 2.537 552 L HA 0.393 4.733 4.340 -0.000 0.000 0.224 552 L C 0.958 177.742 176.870 -0.143 0.000 1.065 552 L CA 0.064 54.865 54.840 -0.065 0.000 0.860 552 L CB 0.192 42.245 42.059 -0.010 0.000 1.086 552 L HN 0.786 nan 8.230 nan 0.000 0.482 553 G N -1.005 107.618 108.800 -0.296 0.000 2.488 553 G HA2 0.501 4.461 3.960 -0.000 0.000 0.301 553 G HA3 0.501 4.461 3.960 -0.000 0.000 0.301 553 G C -1.878 172.657 174.900 -0.607 0.000 1.339 553 G CA -0.482 44.415 45.100 -0.338 0.000 0.803 553 G HN -0.188 nan 8.290 nan 0.000 0.482 554 F N -0.822 119.145 119.950 0.029 0.000 2.631 554 F HA 0.861 5.388 4.527 -0.000 0.000 0.328 554 F C 0.734 176.520 175.800 -0.023 0.000 1.067 554 F CA -0.321 57.676 58.000 -0.005 0.000 0.969 554 F CB 2.622 41.611 39.000 -0.017 0.000 1.332 554 F HN 0.788 nan 8.300 nan 0.000 0.490 555 G N 0.106 109.014 108.800 0.180 0.000 2.696 555 G HA2 0.569 4.529 3.960 -0.000 0.000 0.295 555 G HA3 0.569 4.529 3.960 -0.000 0.000 0.295 555 G C -2.298 172.698 174.900 0.159 0.000 1.398 555 G CA -0.597 44.577 45.100 0.124 0.000 0.920 555 G HN 0.648 nan 8.290 nan 0.000 0.492 556 E N 0.542 120.829 120.200 0.145 0.000 2.308 556 E HA 0.436 4.786 4.350 -0.000 0.000 0.275 556 E C -1.252 175.491 176.600 0.239 0.000 0.890 556 E CA -0.749 55.751 56.400 0.167 0.000 0.754 556 E CB 2.210 31.959 29.700 0.082 0.000 1.207 556 E HN 0.553 nan 8.360 nan 0.000 0.426 557 D N 2.077 122.624 120.400 0.246 0.000 2.487 557 D HA 0.074 4.714 4.640 -0.000 0.000 0.262 557 D C 0.701 176.906 176.300 -0.158 0.000 1.130 557 D CA -0.441 53.639 54.000 0.134 0.000 1.038 557 D CB 0.803 41.700 40.800 0.162 0.000 1.142 557 D HN 0.560 nan 8.370 nan 0.000 0.575 558 E N -1.112 118.840 120.200 -0.414 0.000 2.268 558 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 558 E C 1.528 177.884 176.600 -0.408 0.000 0.995 558 E CA 0.492 56.372 56.400 -0.867 0.000 0.836 558 E CB -0.003 29.376 29.700 -0.534 0.000 0.763 558 E HN 0.426 nan 8.360 nan 0.000 0.491 559 L N -1.143 119.956 121.223 -0.207 0.000 2.591 559 L HA 0.169 4.509 4.340 -0.000 0.000 0.228 559 L C 1.443 178.243 176.870 -0.116 0.000 1.133 559 L CA 0.622 55.389 54.840 -0.123 0.000 0.880 559 L CB 0.195 42.215 42.059 -0.065 0.000 1.033 559 L HN 0.364 nan 8.230 nan 0.000 0.450 560 G N -0.293 108.426 108.800 -0.135 0.000 2.176 560 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 560 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 560 G C 0.107 174.889 174.900 -0.196 0.000 0.986 560 G CA -0.365 44.633 45.100 -0.170 0.000 0.643 560 G HN 0.299 nan 8.290 nan 0.000 0.522 561 E N 0.347 120.501 120.200 -0.077 0.000 2.349 561 E HA 0.537 4.887 4.350 -0.000 0.000 0.265 561 E C 0.783 177.312 176.600 -0.118 0.000 1.064 561 E CA 0.028 56.393 56.400 -0.059 0.000 0.886 561 E CB 2.073 31.724 29.700 -0.082 0.000 1.036 561 E HN 0.999 nan 8.360 nan 0.000 0.413 562 V N -0.413 119.356 119.914 -0.241 0.000 2.769 562 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 562 V C -0.951 174.842 176.094 -0.502 0.000 1.058 562 V CA -0.767 61.333 62.300 -0.333 0.000 0.952 562 V CB 0.881 32.335 31.823 -0.614 0.000 1.019 562 V HN 0.559 nan 8.190 nan 0.000 0.445 563 Y N 2.132 122.332 120.300 -0.167 0.000 2.570 563 Y HA 0.733 5.283 4.550 -0.000 0.000 0.345 563 Y C -0.020 175.870 175.900 -0.017 0.000 1.014 563 Y CA -0.968 57.088 58.100 -0.072 0.000 1.063 563 Y CB 2.277 40.705 38.460 -0.053 0.000 1.272 563 Y HN 0.579 nan 8.280 nan 0.000 0.477 564 I N 2.657 123.313 120.570 0.143 0.000 2.412 564 I HA 0.329 4.499 4.170 -0.000 0.000 0.296 564 I C -1.087 175.028 176.117 -0.003 0.000 0.987 564 I CA -0.579 60.720 61.300 -0.001 0.000 1.180 564 I CB 1.320 39.235 38.000 -0.142 0.000 1.340 564 I HN 0.313 nan 8.210 nan 0.000 0.455 565 L N 5.979 127.138 121.223 -0.107 0.000 2.296 565 L HA 0.521 4.861 4.340 -0.000 0.000 0.286 565 L C -0.092 176.748 176.870 -0.050 0.000 1.023 565 L CA 0.036 54.840 54.840 -0.060 0.000 0.812 565 L CB 1.707 43.722 42.059 -0.073 0.000 1.223 565 L HN 0.680 nan 8.230 nan 0.000 0.421 566 S N 1.358 117.080 115.700 0.038 0.000 2.595 566 S HA 0.914 5.384 4.470 -0.000 0.000 0.281 566 S C -0.726 173.944 174.600 0.116 0.000 1.117 566 S CA -0.704 57.560 58.200 0.107 0.000 0.873 566 S CB 2.189 65.530 63.200 0.236 0.000 1.108 566 S HN 0.488 nan 8.310 nan 0.000 0.477 567 S N -0.118 115.665 115.700 0.138 0.000 2.615 567 S HA 0.865 5.335 4.470 -0.000 0.000 0.269 567 S C -1.140 173.542 174.600 0.136 0.000 1.161 567 S CA -0.112 58.159 58.200 0.118 0.000 0.817 567 S CB 1.249 64.506 63.200 0.096 0.000 1.131 567 S HN 1.646 nan 8.310 nan 0.000 0.467 568 S N 0.988 116.754 115.700 0.111 0.000 2.806 568 S HA 0.571 5.041 4.470 -0.000 0.000 0.306 568 S C 0.420 175.088 174.600 0.114 0.000 1.167 568 S CA -0.783 57.487 58.200 0.118 0.000 0.847 568 S CB 1.325 64.543 63.200 0.030 0.000 1.216 568 S HN 0.689 nan 8.310 nan 0.000 0.532 569 K N 0.303 120.770 120.400 0.111 0.000 2.167 569 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 569 K C 2.239 178.869 176.600 0.050 0.000 1.052 569 K CA 1.125 57.460 56.287 0.080 0.000 0.956 569 K CB -0.348 32.198 32.500 0.077 0.000 0.735 569 K HN 0.533 nan 8.250 nan 0.000 0.451 570 S N 0.384 116.108 115.700 0.041 0.000 2.368 570 S HA -0.145 4.324 4.470 -0.000 0.000 0.224 570 S C 1.956 176.566 174.600 0.018 0.000 1.029 570 S CA 1.115 59.328 58.200 0.021 0.000 0.988 570 S CB -0.087 63.123 63.200 0.016 0.000 0.838 570 S HN 0.254 nan 8.310 nan 0.000 0.462 571 M N 0.692 120.313 119.600 0.035 0.000 2.117 571 M HA -0.069 4.410 4.480 -0.000 0.000 0.262 571 M C 2.362 178.685 176.300 0.039 0.000 1.065 571 M CA 1.875 57.199 55.300 0.039 0.000 1.114 571 M CB -0.430 32.208 32.600 0.062 0.000 1.361 571 M HN 0.389 nan 8.290 nan 0.000 0.408 572 T N -0.994 113.591 114.554 0.053 0.000 3.043 572 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 572 T C 1.624 176.356 174.700 0.052 0.000 1.094 572 T CA 1.161 63.305 62.100 0.074 0.000 1.127 572 T CB -0.100 68.817 68.868 0.082 0.000 0.905 572 T HN 0.572 nan 8.240 nan 0.000 0.490 573 Q N 0.494 120.292 119.800 -0.002 0.000 2.172 573 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 573 Q C 1.255 177.134 176.000 -0.201 0.000 0.964 573 Q CA 1.568 57.337 55.803 -0.057 0.000 0.855 573 Q CB -0.016 28.702 28.738 -0.033 0.000 0.918 573 Q HN 0.594 nan 8.270 nan 0.000 0.444 574 T N -1.775 112.661 114.554 -0.197 0.000 3.214 574 T HA 0.160 4.510 4.350 -0.000 0.000 0.264 574 T C -0.615 173.907 174.700 -0.296 0.000 1.012 574 T CA -0.337 61.582 62.100 -0.301 0.000 0.901 574 T CB -0.024 68.761 68.868 -0.138 0.000 1.070 574 T HN 0.329 nan 8.240 nan 0.000 0.561 575 H N 0.904 119.964 119.070 -0.016 0.000 2.592 575 H HA -0.131 4.424 4.556 -0.000 0.000 0.323 575 H C -0.043 175.266 175.328 -0.032 0.000 1.117 575 H CA 0.454 56.484 56.048 -0.031 0.000 1.120 575 H CB -2.212 27.517 29.762 -0.054 0.000 1.561 575 H HN 0.400 nan 8.280 nan 0.000 0.409 576 N N 0.423 119.158 118.700 0.059 0.000 2.660 576 N HA 0.253 4.993 4.740 -0.000 0.000 0.316 576 N C 0.660 176.185 175.510 0.025 0.000 1.774 576 N CA 0.440 53.506 53.050 0.027 0.000 0.946 576 N CB 0.466 38.959 38.487 0.011 0.000 1.322 576 N HN 0.599 nan 8.380 nan 0.000 0.492 577 G N 0.325 109.141 108.800 0.027 0.000 2.572 577 G HA2 0.386 4.346 3.960 -0.000 0.000 0.261 577 G HA3 0.386 4.346 3.960 -0.000 0.000 0.261 577 G C -0.382 174.498 174.900 -0.033 0.000 1.197 577 G CA -0.214 44.896 45.100 0.017 0.000 0.870 577 G HN 0.242 nan 8.290 nan 0.000 0.548 578 K N -0.532 119.837 120.400 -0.052 0.000 2.477 578 K HA 0.429 4.749 4.320 -0.000 0.000 0.255 578 K C -1.674 174.814 176.600 -0.187 0.000 0.952 578 K CA -0.898 55.281 56.287 -0.180 0.000 0.826 578 K CB 2.682 34.992 32.500 -0.317 0.000 1.331 578 K HN 0.270 nan 8.250 nan 0.000 0.437 579 L N 2.802 123.873 121.223 -0.253 0.000 2.298 579 L HA 0.417 4.757 4.340 -0.000 0.000 0.284 579 L C -1.695 175.069 176.870 -0.176 0.000 1.013 579 L CA -0.234 54.517 54.840 -0.149 0.000 0.824 579 L CB 0.347 42.323 42.059 -0.137 0.000 1.221 579 L HN 0.450 nan 8.230 nan 0.000 0.418 580 Y N 3.617 123.942 120.300 0.042 0.000 2.387 580 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 580 Y C 0.092 176.022 175.900 0.050 0.000 1.067 580 Y CA -0.517 57.600 58.100 0.027 0.000 1.114 580 Y CB 1.635 40.054 38.460 -0.069 0.000 1.208 580 Y HN 0.472 nan 8.280 nan 0.000 0.458 581 K N 2.848 123.319 120.400 0.118 0.000 2.138 581 K HA 0.588 4.908 4.320 -0.000 0.000 0.263 581 K C -1.129 175.368 176.600 -0.170 0.000 0.965 581 K CA -0.442 55.699 56.287 -0.243 0.000 0.868 581 K CB 0.809 33.149 32.500 -0.267 0.000 1.083 581 K HN 0.660 nan 8.250 nan 0.000 0.443 582 I N 3.964 124.377 120.570 -0.261 0.000 2.365 582 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 582 I C -0.638 175.418 176.117 -0.103 0.000 1.004 582 I CA -0.859 60.336 61.300 -0.176 0.000 1.311 582 I CB 1.557 39.413 38.000 -0.240 0.000 1.401 582 I HN 0.258 nan 8.210 nan 0.000 0.491 583 V N 4.587 124.501 119.914 -0.000 0.000 2.656 583 V HA 0.250 4.370 4.120 -0.000 0.000 0.307 583 V C -0.565 175.624 176.094 0.158 0.000 1.051 583 V CA -0.709 61.617 62.300 0.043 0.000 0.893 583 V CB 2.209 34.035 31.823 0.004 0.000 0.999 583 V HN 0.612 nan 8.190 nan 0.000 0.426 584 D N 5.644 126.121 120.400 0.129 0.000 2.411 584 D HA 0.351 4.991 4.640 -0.000 0.000 0.225 584 D C -1.681 174.568 176.300 -0.085 0.000 1.156 584 D CA -2.103 51.897 54.000 0.001 0.000 0.874 584 D CB 2.063 42.896 40.800 0.055 0.000 1.034 584 D HN 0.205 nan 8.370 nan 0.000 0.502 585 P HA -0.044 nan 4.420 nan 0.000 0.226 585 P C 0.927 178.166 177.300 -0.100 0.000 1.153 585 P CA 0.687 63.728 63.100 -0.098 0.000 0.777 585 P CB 0.358 31.994 31.700 -0.106 0.000 0.794 586 K N -0.886 119.429 120.400 -0.141 0.000 2.365 586 K HA 0.013 4.333 4.320 -0.000 0.000 0.199 586 K C 0.954 177.513 176.600 -0.067 0.000 1.045 586 K CA 0.564 56.785 56.287 -0.109 0.000 0.962 586 K CB 0.131 32.547 32.500 -0.139 0.000 0.759 586 K HN 0.176 nan 8.250 nan 0.000 0.469 587 R N 0.738 121.206 120.500 -0.053 0.000 2.758 587 R HA 0.332 4.672 4.340 -0.000 0.000 0.265 587 R C -2.589 173.701 176.300 -0.016 0.000 1.016 587 R CA -2.214 53.872 56.100 -0.023 0.000 1.040 587 R CB 0.423 30.723 30.300 -0.001 0.000 1.152 587 R HN -0.145 nan 8.270 nan 0.000 0.503 588 P HA 0.084 nan 4.420 nan 0.000 0.270 588 P C 0.708 178.007 177.300 -0.000 0.000 1.223 588 P CA -0.122 62.974 63.100 -0.006 0.000 0.785 588 P CB 0.561 32.259 31.700 -0.004 0.000 0.923 589 L N -0.228 120.994 121.223 -0.002 0.000 2.240 589 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 589 L C 1.170 178.043 176.870 0.004 0.000 1.106 589 L CA 1.309 56.149 54.840 0.001 0.000 0.793 589 L CB -0.167 41.890 42.059 -0.003 0.000 0.927 589 L HN 0.391 nan 8.230 nan 0.000 0.446 590 M N 0.303 119.904 119.600 0.002 0.000 2.067 590 M HA 0.402 4.882 4.480 -0.000 0.000 0.214 590 M C -2.588 173.712 176.300 0.000 0.000 0.891 590 M CA -2.406 52.895 55.300 0.001 0.000 0.697 590 M CB 0.585 33.183 32.600 -0.002 0.000 1.616 590 M HN -0.310 nan 8.290 nan 0.000 0.354 591 P HA 0.079 nan 4.420 nan 0.000 0.266 591 P C 0.359 177.657 177.300 -0.003 0.000 1.193 591 P CA 0.249 63.349 63.100 0.000 0.000 0.770 591 P CB 0.713 32.416 31.700 0.005 0.000 0.836 592 E N 1.892 122.089 120.200 -0.006 0.000 2.108 592 E HA -0.293 4.057 4.350 -0.000 0.000 0.203 592 E C 1.703 178.298 176.600 -0.009 0.000 1.022 592 E CA 1.816 58.211 56.400 -0.007 0.000 0.823 592 E CB -0.174 29.521 29.700 -0.008 0.000 0.744 592 E HN 0.614 nan 8.360 nan 0.000 0.456 593 E N -0.004 120.190 120.200 -0.010 0.000 2.401 593 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 593 E C 1.321 177.913 176.600 -0.013 0.000 1.023 593 E CA 1.087 57.479 56.400 -0.014 0.000 0.859 593 E CB -0.255 29.432 29.700 -0.022 0.000 0.780 593 E HN 0.364 nan 8.360 nan 0.000 0.523 594 c N 1.112 119.707 118.600 -0.007 0.000 2.906 594 c HA 0.317 4.887 4.570 -0.000 0.000 0.274 594 c C 1.038 175.123 174.090 -0.010 0.000 1.257 594 c CA -0.761 55.565 56.329 -0.005 0.000 1.695 594 c CB -0.944 41.568 42.510 0.005 0.000 1.958 594 c HN 0.206 nan 8.230 nan 0.000 0.619 595 R N 1.954 122.449 120.500 -0.010 0.000 2.679 595 R HA 0.479 4.819 4.340 -0.000 0.000 0.268 595 R C -0.153 176.139 176.300 -0.014 0.000 1.044 595 R CA 0.624 56.717 56.100 -0.011 0.000 1.105 595 R CB 0.203 30.498 30.300 -0.009 0.000 0.989 595 R HN 0.414 nan 8.270 nan 0.000 0.447 596 A N 1.521 124.331 122.820 -0.016 0.000 2.547 596 A HA 0.397 4.717 4.320 -0.000 0.000 0.297 596 A C -0.858 176.716 177.584 -0.017 0.000 1.056 596 A CA -0.773 51.253 52.037 -0.018 0.000 0.688 596 A CB 1.989 20.973 19.000 -0.027 0.000 1.282 596 A HN 0.556 nan 8.150 nan 0.000 0.400 597 T N 1.697 116.243 114.554 -0.014 0.000 2.771 597 T HA 0.420 4.770 4.350 -0.000 0.000 0.291 597 T C 0.160 174.854 174.700 -0.010 0.000 0.954 597 T CA -0.157 61.937 62.100 -0.010 0.000 1.045 597 T CB 0.961 69.825 68.868 -0.006 0.000 0.917 597 T HN 0.534 nan 8.240 nan 0.000 0.484 598 V N 5.053 124.961 119.914 -0.009 0.000 2.485 598 V HA 0.068 4.188 4.120 -0.000 0.000 0.287 598 V C 0.494 176.590 176.094 0.004 0.000 1.022 598 V CA 0.291 62.587 62.300 -0.006 0.000 1.067 598 V CB 0.502 32.321 31.823 -0.007 0.000 0.967 598 V HN 0.813 nan 8.190 nan 0.000 0.479 599 Q N 6.774 126.579 119.800 0.009 0.000 2.462 599 Q HA 0.313 4.653 4.340 -0.000 0.000 0.247 599 Q C -2.475 173.545 176.000 0.032 0.000 1.044 599 Q CA -1.863 53.950 55.803 0.017 0.000 0.803 599 Q CB 1.483 30.229 28.738 0.014 0.000 1.190 599 Q HN 0.529 nan 8.270 nan 0.000 0.507 600 P HA -0.089 nan 4.420 nan 0.000 0.264 600 P C -0.689 176.652 177.300 0.069 0.000 1.183 600 P CA 0.207 63.347 63.100 0.068 0.000 0.763 600 P CB 0.573 32.312 31.700 0.065 0.000 0.807 601 A N 3.745 126.626 122.820 0.102 0.000 2.520 601 A HA 0.124 4.444 4.320 -0.000 0.000 0.245 601 A C 0.327 177.911 177.584 0.001 0.000 1.072 601 A CA 0.181 52.256 52.037 0.065 0.000 0.761 601 A CB -0.240 18.813 19.000 0.089 0.000 1.004 601 A HN 0.419 nan 8.150 nan 0.000 0.499 602 Q N 0.823 120.616 119.800 -0.013 0.000 2.226 602 Q HA 0.375 4.715 4.340 -0.000 0.000 0.256 602 Q C 0.220 176.184 176.000 -0.060 0.000 0.962 602 Q CA -0.279 55.504 55.803 -0.033 0.000 0.887 602 Q CB 1.346 30.069 28.738 -0.026 0.000 1.282 602 Q HN 0.765 nan 8.270 nan 0.000 0.449 603 T N 1.676 116.194 114.554 -0.060 0.000 2.946 603 T HA 0.013 4.363 4.350 -0.000 0.000 0.311 603 T C 0.249 174.904 174.700 -0.075 0.000 1.063 603 T CA -0.282 61.778 62.100 -0.066 0.000 1.139 603 T CB 0.082 68.917 68.868 -0.054 0.000 0.994 603 T HN 0.232 nan 8.240 nan 0.000 0.547 604 L N 3.825 124.995 121.223 -0.089 0.000 2.615 604 L HA 0.048 4.388 4.340 -0.000 0.000 0.284 604 L C 1.456 178.273 176.870 -0.089 0.000 1.237 604 L CA 1.252 56.027 54.840 -0.107 0.000 0.905 604 L CB 0.504 42.500 42.059 -0.106 0.000 1.149 604 L HN 0.794 nan 8.230 nan 0.000 0.499 605 T N 0.953 115.454 114.554 -0.089 0.000 2.975 605 T HA 0.080 4.430 4.350 -0.000 0.000 0.261 605 T C 0.711 175.365 174.700 -0.076 0.000 0.984 605 T CA 0.484 62.539 62.100 -0.075 0.000 0.911 605 T CB 0.081 68.913 68.868 -0.060 0.000 1.127 605 T HN 0.836 nan 8.240 nan 0.000 0.514 606 S N 1.208 116.860 115.700 -0.080 0.000 2.550 606 S HA 0.018 4.487 4.470 -0.000 0.000 0.285 606 S C 1.168 175.713 174.600 -0.092 0.000 1.326 606 S CA -0.015 58.143 58.200 -0.071 0.000 1.037 606 S CB 0.759 63.920 63.200 -0.065 0.000 0.838 606 S HN 0.510 nan 8.310 nan 0.000 0.519 607 E N 0.623 120.775 120.200 -0.081 0.000 2.038 607 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 607 E C 2.256 178.702 176.600 -0.258 0.000 1.000 607 E CA 1.668 57.978 56.400 -0.149 0.000 0.803 607 E CB -0.350 29.313 29.700 -0.061 0.000 0.750 607 E HN 0.848 nan 8.360 nan 0.000 0.448 608 c N 0.182 118.708 118.600 -0.123 0.000 2.413 608 c HA -0.119 4.451 4.570 -0.000 0.000 0.277 608 c C 3.043 177.050 174.090 -0.137 0.000 1.265 608 c CA 1.598 57.873 56.329 -0.091 0.000 1.752 608 c CB -1.150 41.401 42.510 0.069 0.000 1.998 608 c HN 0.493 nan 8.230 nan 0.000 0.489 609 S N -0.327 115.305 115.700 -0.113 0.000 2.368 609 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 609 S C 2.062 176.583 174.600 -0.132 0.000 1.030 609 S CA 1.341 59.480 58.200 -0.102 0.000 0.999 609 S CB -0.344 62.803 63.200 -0.088 0.000 0.844 609 S HN 0.764 nan 8.310 nan 0.000 0.459 610 R N 0.034 120.430 120.500 -0.173 0.000 2.148 610 R HA 0.107 4.447 4.340 -0.000 0.000 0.223 610 R C 1.856 178.027 176.300 -0.216 0.000 1.088 610 R CA 1.183 57.178 56.100 -0.175 0.000 0.985 610 R CB -0.167 30.030 30.300 -0.172 0.000 0.880 610 R HN 0.411 nan 8.270 nan 0.000 0.451 611 L N -1.263 119.760 121.223 -0.333 0.000 2.577 611 L HA 0.177 4.517 4.340 -0.000 0.000 0.225 611 L C 1.045 177.795 176.870 -0.200 0.000 1.053 611 L CA -0.342 54.282 54.840 -0.359 0.000 0.866 611 L CB 0.364 41.965 42.059 -0.764 0.000 1.132 611 L HN 0.090 nan 8.230 nan 0.000 0.486 612 c N 2.420 120.930 118.600 -0.150 0.000 2.773 612 c HA 0.136 4.706 4.570 -0.000 0.000 0.442 612 c C 2.083 176.125 174.090 -0.079 0.000 1.028 612 c CA -0.372 55.939 56.329 -0.030 0.000 1.164 612 c CB -1.176 41.356 42.510 0.037 0.000 1.593 612 c HN 0.295 nan 8.230 nan 0.000 0.557 613 R N 2.182 122.607 120.500 -0.125 0.000 2.080 613 R HA 0.086 4.426 4.340 -0.000 0.000 0.222 613 R C 0.608 176.768 176.300 -0.234 0.000 1.107 613 R CA 0.873 56.874 56.100 -0.165 0.000 0.980 613 R CB -0.254 29.933 30.300 -0.188 0.000 0.879 613 R HN 0.656 nan 8.270 nan 0.000 0.439 614 N N 1.048 119.535 118.700 -0.355 0.000 3.322 614 N HA 0.255 4.995 4.740 -0.000 0.000 0.290 614 N C 0.099 175.434 175.510 -0.291 0.000 1.297 614 N CA 0.368 53.094 53.050 -0.539 0.000 1.167 614 N CB 1.134 38.837 38.487 -1.308 0.000 1.434 614 N HN 0.310 nan 8.380 nan 0.000 0.526 615 G N 0.378 109.094 108.800 -0.140 0.000 2.403 615 G HA2 0.099 4.059 3.960 -0.000 0.000 0.223 615 G HA3 0.099 4.059 3.960 -0.000 0.000 0.223 615 G C -2.179 172.745 174.900 0.039 0.000 1.287 615 G CA -0.739 44.322 45.100 -0.065 0.000 0.982 615 G HN 0.236 nan 8.290 nan 0.000 0.471 616 Y N -1.268 119.034 120.300 0.004 0.000 2.534 616 Y HA 0.763 5.313 4.550 -0.000 0.000 0.345 616 Y C -0.195 175.727 175.900 0.037 0.000 1.031 616 Y CA -2.001 56.108 58.100 0.016 0.000 1.022 616 Y CB 0.786 39.261 38.460 0.026 0.000 1.292 616 Y HN 0.731 nan 8.280 nan 0.000 0.459 617 c N 2.572 121.325 118.600 0.256 0.000 2.401 617 c HA 0.712 5.282 4.570 -0.000 0.000 0.365 617 c C 0.782 175.048 174.090 0.295 0.000 1.250 617 c CA -0.117 56.324 56.329 0.186 0.000 2.131 617 c CB 0.666 43.241 42.510 0.108 0.000 2.445 617 c HN 0.955 nan 8.230 nan 0.000 0.550 618 T N 0.065 114.757 114.554 0.229 0.000 2.899 618 T HA 0.276 4.626 4.350 -0.000 0.000 0.284 618 T C -1.935 172.865 174.700 0.167 0.000 1.004 618 T CA -1.322 60.928 62.100 0.250 0.000 1.043 618 T CB 0.794 69.792 68.868 0.217 0.000 1.013 618 T HN 0.398 nan 8.240 nan 0.000 0.518 619 P HA -0.090 nan 4.420 nan 0.000 0.221 619 P C 1.375 178.684 177.300 0.014 0.000 1.141 619 P CA 1.163 64.297 63.100 0.057 0.000 0.794 619 P CB -0.250 31.570 31.700 0.199 0.000 0.764 620 T N -6.465 108.138 114.554 0.083 0.000 3.065 620 T HA 0.361 4.711 4.350 -0.000 0.000 0.252 620 T C 1.503 176.236 174.700 0.055 0.000 1.099 620 T CA 0.527 62.667 62.100 0.068 0.000 1.063 620 T CB -0.200 68.722 68.868 0.089 0.000 0.948 620 T HN 0.200 nan 8.240 nan 0.000 0.506 621 G N 1.021 109.859 108.800 0.064 0.000 2.168 621 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.197 621 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.197 621 G C -0.024 174.939 174.900 0.105 0.000 0.997 621 G CA -0.374 44.772 45.100 0.076 0.000 0.658 621 G HN 0.509 nan 8.290 nan 0.000 0.513 622 K N 1.151 121.600 120.400 0.082 0.000 2.310 622 K HA 0.423 4.743 4.320 -0.000 0.000 0.290 622 K C 0.384 177.004 176.600 0.033 0.000 1.077 622 K CA -0.378 55.938 56.287 0.049 0.000 0.922 622 K CB 0.391 32.911 32.500 0.034 0.000 1.057 622 K HN 0.253 nan 8.250 nan 0.000 0.479 623 c N 4.957 123.578 118.600 0.035 0.000 2.632 623 c HA 0.240 4.810 4.570 -0.000 0.000 0.415 623 c C 0.180 174.183 174.090 -0.146 0.000 1.332 623 c CA -0.425 55.899 56.329 -0.007 0.000 1.874 623 c CB -0.859 41.724 42.510 0.121 0.000 2.596 623 c HN 0.765 nan 8.230 nan 0.000 0.590 624 c N 6.636 125.035 118.600 -0.335 0.000 2.321 624 c HA 0.377 4.947 4.570 -0.000 0.000 0.323 624 c C 0.387 174.227 174.090 -0.418 0.000 1.191 624 c CA -0.969 55.064 56.329 -0.494 0.000 1.455 624 c CB -1.255 40.648 42.510 -1.011 0.000 2.083 624 c HN 1.018 nan 8.230 nan 0.000 0.442 625 c N 3.264 121.754 118.600 -0.182 0.000 2.657 625 c HA 0.274 4.844 4.570 -0.000 0.000 0.420 625 c C 1.429 175.517 174.090 -0.005 0.000 1.323 625 c CA 0.102 56.397 56.329 -0.057 0.000 1.894 625 c CB -0.404 42.137 42.510 0.051 0.000 2.681 625 c HN 0.994 nan 8.230 nan 0.000 0.613 626 S N 3.783 119.517 115.700 0.056 0.000 2.658 626 S HA 0.155 4.625 4.470 -0.000 0.000 0.249 626 S C -2.370 172.364 174.600 0.224 0.000 1.363 626 S CA -0.238 58.054 58.200 0.152 0.000 0.964 626 S CB -0.483 62.822 63.200 0.174 0.000 0.973 626 S HN 0.661 nan 8.310 nan 0.000 0.588 627 P HA 0.415 nan 4.420 nan 0.000 0.292 627 P C 0.320 177.692 177.300 0.121 0.000 1.287 627 P CA 0.100 63.283 63.100 0.140 0.000 0.800 627 P CB 0.584 32.338 31.700 0.089 0.000 0.945 628 G N 0.749 109.564 108.800 0.025 0.000 2.130 628 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 628 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 628 G C -0.821 173.867 174.900 -0.353 0.000 0.999 628 G CA -0.671 44.328 45.100 -0.168 0.000 0.686 628 G HN 0.399 nan 8.290 nan 0.000 0.515 629 W N -0.249 121.045 121.300 -0.010 0.000 3.029 629 W HA 0.705 5.365 4.660 -0.000 0.000 0.339 629 W C 0.230 176.736 176.519 -0.022 0.000 1.198 629 W CA -0.250 57.088 57.345 -0.011 0.000 1.148 629 W CB 1.295 30.751 29.460 -0.006 0.000 1.451 629 W HN 0.471 nan 8.180 nan 0.000 0.564 630 E N 0.514 120.869 120.200 0.258 0.000 2.415 630 E HA 0.678 5.028 4.350 -0.000 0.000 0.271 630 E C -0.191 176.466 176.600 0.096 0.000 1.094 630 E CA -0.777 55.694 56.400 0.119 0.000 0.881 630 E CB 1.445 31.177 29.700 0.053 0.000 1.581 630 E HN 1.035 nan 8.360 nan 0.000 0.460 631 G N 0.317 109.132 108.800 0.024 0.000 2.619 631 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 631 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 631 G C -0.023 174.822 174.900 -0.090 0.000 1.256 631 G CA -0.096 44.997 45.100 -0.012 0.000 0.826 631 G HN 0.591 nan 8.290 nan 0.000 0.619 632 D N -0.311 119.969 120.400 -0.199 0.000 2.133 632 D HA -0.122 4.518 4.640 -0.000 0.000 0.192 632 D C 1.593 177.556 176.300 -0.562 0.000 1.001 632 D CA 1.976 55.696 54.000 -0.466 0.000 0.844 632 D CB -0.004 40.377 40.800 -0.698 0.000 0.944 632 D HN 0.330 nan 8.370 nan 0.000 0.447 633 F N -0.105 119.834 119.950 -0.018 0.000 2.850 633 F HA 0.213 4.740 4.527 -0.000 0.000 0.306 633 F C 0.597 176.365 175.800 -0.054 0.000 1.162 633 F CA -0.702 57.275 58.000 -0.040 0.000 1.327 633 F CB -0.004 38.973 39.000 -0.040 0.000 0.953 633 F HN -0.075 nan 8.300 nan 0.000 0.507 634 c N 0.321 118.965 118.600 0.074 0.000 4.185 634 c HA -0.261 4.309 4.570 -0.000 0.000 0.297 634 c C 2.325 176.446 174.090 0.051 0.000 1.463 634 c CA 0.450 56.817 56.329 0.063 0.000 2.032 634 c CB -2.729 39.762 42.510 -0.032 0.000 1.282 634 c HN 0.651 nan 8.230 nan 0.000 0.770 635 R N 0.254 120.821 120.500 0.112 0.000 2.161 635 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 635 R C 1.344 177.814 176.300 0.283 0.000 1.055 635 R CA 1.468 57.635 56.100 0.113 0.000 0.996 635 R CB 0.119 30.482 30.300 0.106 0.000 0.901 635 R HN 0.776 nan 8.270 nan 0.000 0.456 636 T N -1.223 113.511 114.554 0.300 0.000 2.829 636 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 636 T C -0.256 174.608 174.700 0.274 0.000 0.990 636 T CA -0.825 61.434 62.100 0.265 0.000 1.028 636 T CB 1.800 70.742 68.868 0.122 0.000 0.951 636 T HN 0.143 nan 8.240 nan 0.000 0.460 637 A N 3.992 126.846 122.820 0.057 0.000 2.286 637 A HA 0.665 4.985 4.320 -0.000 0.000 0.286 637 A C 0.140 177.564 177.584 -0.267 0.000 1.097 637 A CA -0.812 50.989 52.037 -0.393 0.000 0.821 637 A CB 0.594 19.176 19.000 -0.696 0.000 1.076 637 A HN 0.894 nan 8.150 nan 0.000 0.490 638 K N 0.018 120.204 120.400 -0.357 0.000 2.221 638 K HA 0.551 4.871 4.320 -0.000 0.000 0.258 638 K C -1.654 174.822 176.600 -0.207 0.000 0.944 638 K CA -0.322 55.837 56.287 -0.213 0.000 0.823 638 K CB 1.638 34.038 32.500 -0.168 0.000 1.113 638 K HN 0.664 nan 8.250 nan 0.000 0.431 639 c N 2.361 120.878 118.600 -0.138 0.000 2.442 639 c HA 0.330 4.900 4.570 -0.000 0.000 0.335 639 c C -0.671 173.368 174.090 -0.085 0.000 1.134 639 c CA -0.809 55.450 56.329 -0.115 0.000 1.344 639 c CB 0.673 43.120 42.510 -0.105 0.000 1.956 639 c HN 0.785 nan 8.230 nan 0.000 0.438 640 E N 3.369 123.524 120.200 -0.076 0.000 2.218 640 E HA 0.601 4.951 4.350 -0.000 0.000 0.263 640 E C -2.567 174.002 176.600 -0.051 0.000 0.879 640 E CA -1.321 55.044 56.400 -0.059 0.000 0.762 640 E CB 1.150 30.819 29.700 -0.052 0.000 1.166 640 E HN 0.432 nan 8.360 nan 0.000 0.415 641 P HA 0.154 nan 4.420 nan 0.000 0.265 641 P C -0.913 176.354 177.300 -0.056 0.000 1.193 641 P CA -0.140 62.932 63.100 -0.046 0.000 0.765 641 P CB 0.766 32.442 31.700 -0.040 0.000 0.823 642 A N 2.883 125.667 122.820 -0.060 0.000 2.448 642 A HA 0.126 4.446 4.320 -0.000 0.000 0.239 642 A C 0.389 177.927 177.584 -0.076 0.000 1.080 642 A CA -0.325 51.672 52.037 -0.068 0.000 0.779 642 A CB -0.154 18.806 19.000 -0.066 0.000 1.026 642 A HN 0.685 nan 8.150 nan 0.000 0.499 643 c N 2.326 120.880 118.600 -0.077 0.000 2.662 643 c HA 0.394 4.964 4.570 -0.000 0.000 0.420 643 c C 1.022 175.045 174.090 -0.112 0.000 1.314 643 c CA -0.510 55.771 56.329 -0.079 0.000 1.963 643 c CB -0.736 41.734 42.510 -0.067 0.000 2.686 643 c HN 0.780 nan 8.230 nan 0.000 0.609 644 R N 0.460 120.870 120.500 -0.150 0.000 2.782 644 R HA 0.300 4.640 4.340 -0.000 0.000 0.258 644 R C 0.372 176.520 176.300 -0.253 0.000 1.055 644 R CA -0.632 55.289 56.100 -0.299 0.000 1.065 644 R CB 0.280 30.267 30.300 -0.522 0.000 1.172 644 R HN 1.006 nan 8.270 nan 0.000 0.510 645 H N -0.456 118.563 119.070 -0.086 0.000 2.741 645 H HA -0.186 4.370 4.556 -0.000 0.000 0.305 645 H C 0.320 175.512 175.328 -0.227 0.000 1.169 645 H CA 0.800 56.751 56.048 -0.162 0.000 1.144 645 H CB -1.251 28.368 29.762 -0.240 0.000 1.397 645 H HN 1.056 nan 8.280 nan 0.000 0.409 646 G N -1.007 107.749 108.800 -0.073 0.000 2.788 646 G HA2 0.275 4.235 3.960 -0.000 0.000 0.301 646 G HA3 0.275 4.235 3.960 -0.000 0.000 0.301 646 G C 0.808 175.660 174.900 -0.080 0.000 1.000 646 G CA 0.184 45.233 45.100 -0.084 0.000 1.267 646 G HN 1.128 nan 8.290 nan 0.000 0.578 647 G N -0.531 108.230 108.800 -0.065 0.000 2.536 647 G HA2 0.025 3.985 3.960 -0.000 0.000 0.607 647 G HA3 0.025 3.985 3.960 -0.000 0.000 0.607 647 G C 0.673 175.543 174.900 -0.050 0.000 1.383 647 G CA 0.982 46.049 45.100 -0.054 0.000 0.926 647 G HN 1.830 nan 8.290 nan 0.000 0.515 648 V N -0.402 119.491 119.914 -0.036 0.000 2.394 648 V HA 0.382 4.502 4.120 -0.000 0.000 0.282 648 V C 0.846 176.920 176.094 -0.033 0.000 1.031 648 V CA -0.492 61.792 62.300 -0.028 0.000 0.881 648 V CB 1.084 32.899 31.823 -0.014 0.000 0.982 648 V HN 0.910 nan 8.190 nan 0.000 0.451 649 c N 6.052 124.626 118.600 -0.043 0.000 2.459 649 c HA 0.278 4.848 4.570 -0.000 0.000 0.358 649 c C 1.697 175.752 174.090 -0.059 0.000 1.162 649 c CA -0.024 56.266 56.329 -0.065 0.000 1.559 649 c CB -1.159 41.300 42.510 -0.086 0.000 2.132 649 c HN 0.817 nan 8.230 nan 0.000 0.536 650 V N 6.070 125.956 119.914 -0.046 0.000 2.331 650 V HA 0.091 4.211 4.120 -0.000 0.000 0.242 650 V C 1.354 177.436 176.094 -0.020 0.000 1.034 650 V CA 1.561 63.857 62.300 -0.007 0.000 1.027 650 V CB -0.248 31.582 31.823 0.012 0.000 0.667 650 V HN 0.773 nan 8.190 nan 0.000 0.457 651 R N -0.830 119.609 120.500 -0.101 0.000 2.855 651 R HA 0.415 4.755 4.340 -0.000 0.000 0.266 651 R C -2.832 173.253 176.300 -0.359 0.000 1.034 651 R CA -2.182 53.779 56.100 -0.232 0.000 0.944 651 R CB 0.979 31.277 30.300 -0.003 0.000 1.219 651 R HN -0.005 nan 8.270 nan 0.000 0.474 652 P HA -0.063 nan 4.420 nan 0.000 0.260 652 P C -0.798 176.363 177.300 -0.231 0.000 1.172 652 P CA 0.627 63.455 63.100 -0.454 0.000 0.760 652 P CB 0.171 31.601 31.700 -0.451 0.000 0.773 653 N N -0.071 118.517 118.700 -0.186 0.000 2.710 653 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 653 N C -0.272 175.185 175.510 -0.088 0.000 1.059 653 N CA 1.347 54.328 53.050 -0.115 0.000 0.720 653 N CB -1.051 37.383 38.487 -0.088 0.000 0.983 653 N HN 0.328 nan 8.380 nan 0.000 0.544 654 K N 0.119 120.461 120.400 -0.097 0.000 2.541 654 K HA 0.573 4.893 4.320 -0.000 0.000 0.250 654 K C -1.411 175.156 176.600 -0.055 0.000 0.950 654 K CA -0.487 55.763 56.287 -0.062 0.000 0.805 654 K CB 0.953 33.422 32.500 -0.051 0.000 1.166 654 K HN 0.159 nan 8.250 nan 0.000 0.430 655 c N 4.354 122.934 118.600 -0.034 0.000 2.351 655 c HA 0.498 5.068 4.570 -0.000 0.000 0.326 655 c C -0.783 173.301 174.090 -0.010 0.000 1.272 655 c CA -1.116 55.197 56.329 -0.027 0.000 1.650 655 c CB 0.396 42.892 42.510 -0.025 0.000 2.257 655 c HN 0.740 nan 8.230 nan 0.000 0.505 656 L N 4.007 125.225 121.223 -0.009 0.000 2.313 656 L HA 0.415 4.755 4.340 -0.000 0.000 0.282 656 L C -0.098 176.774 176.870 0.003 0.000 1.092 656 L CA -0.031 54.810 54.840 0.003 0.000 0.831 656 L CB -0.153 41.909 42.059 0.004 0.000 1.159 656 L HN 0.815 nan 8.230 nan 0.000 0.442 657 c N 4.644 123.256 118.600 0.021 0.000 2.405 657 c HA 0.474 5.044 4.570 -0.000 0.000 0.365 657 c C 0.493 174.604 174.090 0.035 0.000 1.233 657 c CA -1.038 55.311 56.329 0.033 0.000 2.230 657 c CB 0.851 43.409 42.510 0.080 0.000 2.443 657 c HN 0.634 nan 8.230 nan 0.000 0.556 658 K N 2.057 122.454 120.400 -0.005 0.000 2.218 658 K HA 0.183 4.503 4.320 -0.000 0.000 0.276 658 K C 0.127 176.818 176.600 0.153 0.000 1.022 658 K CA -0.161 56.106 56.287 -0.034 0.000 0.946 658 K CB 0.605 32.953 32.500 -0.254 0.000 1.000 658 K HN 0.617 nan 8.250 nan 0.000 0.468 659 K N 0.702 121.212 120.400 0.185 0.000 2.447 659 K HA 0.086 4.406 4.320 -0.000 0.000 0.281 659 K C 0.364 177.285 176.600 0.535 0.000 1.031 659 K CA 1.036 57.487 56.287 0.273 0.000 1.019 659 K CB -0.044 32.538 32.500 0.137 0.000 0.918 659 K HN 0.793 nan 8.250 nan 0.000 0.476 660 G N 3.747 112.688 108.800 0.236 0.000 2.148 660 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.120 660 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.120 660 G C -1.141 173.007 174.900 -1.252 0.000 1.034 660 G CA -0.397 44.321 45.100 -0.638 0.000 0.710 660 G HN 0.624 nan 8.290 nan 0.000 0.495 661 Y N -0.899 119.397 120.300 -0.007 0.000 2.521 661 Y HA 0.751 5.301 4.550 -0.000 0.000 0.332 661 Y C -0.325 175.586 175.900 0.020 0.000 1.121 661 Y CA -1.611 56.495 58.100 0.009 0.000 1.037 661 Y CB 1.599 40.078 38.460 0.032 0.000 1.330 661 Y HN 0.073 nan 8.280 nan 0.000 0.452 662 L N 1.639 122.958 121.223 0.160 0.000 2.359 662 L HA 0.923 5.263 4.340 -0.000 0.000 0.256 662 L C 0.174 177.100 176.870 0.093 0.000 1.026 662 L CA -0.413 54.482 54.840 0.092 0.000 0.828 662 L CB 1.848 43.932 42.059 0.043 0.000 1.406 662 L HN 0.948 nan 8.230 nan 0.000 0.413 663 G N 1.343 110.180 108.800 0.061 0.000 2.587 663 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 663 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 663 G C -2.459 172.462 174.900 0.035 0.000 1.236 663 G CA -0.532 44.596 45.100 0.047 0.000 0.820 663 G HN 0.389 nan 8.290 nan 0.000 0.645 664 P HA -0.192 nan 4.420 nan 0.000 0.222 664 P C 1.322 178.621 177.300 -0.002 0.000 1.157 664 P CA 2.030 65.132 63.100 0.004 0.000 0.905 664 P CB 0.119 31.817 31.700 -0.003 0.000 0.792 665 Q N -3.933 115.869 119.800 0.003 0.000 2.159 665 Q HA 0.264 4.604 4.340 -0.000 0.000 0.217 665 Q C 0.457 176.465 176.000 0.013 0.000 0.818 665 Q CA 0.084 55.880 55.803 -0.012 0.000 1.008 665 Q CB -0.351 28.365 28.738 -0.036 0.000 1.148 665 Q HN 0.117 nan 8.270 nan 0.000 0.491 666 c N 0.982 119.620 118.600 0.063 0.000 4.741 666 c HA -0.154 4.416 4.570 -0.000 0.000 0.252 666 c C 1.961 176.205 174.090 0.258 0.000 1.314 666 c CA 0.952 57.363 56.329 0.136 0.000 1.567 666 c CB -1.535 41.023 42.510 0.080 0.000 1.662 666 c HN 0.732 nan 8.230 nan 0.000 0.684 667 E N 0.931 121.234 120.200 0.172 0.000 2.409 667 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 667 E C 0.472 177.235 176.600 0.271 0.000 1.024 667 E CA 1.157 57.694 56.400 0.229 0.000 0.861 667 E CB -0.038 29.706 29.700 0.073 0.000 0.788 667 E HN 0.806 nan 8.360 nan 0.000 0.521 668 Q N 1.318 121.226 119.800 0.181 0.000 2.294 668 Q HA 0.280 4.620 4.340 -0.000 0.000 0.257 668 Q C -0.430 175.606 176.000 0.059 0.000 0.955 668 Q CA -0.461 55.405 55.803 0.106 0.000 0.936 668 Q CB 1.961 30.730 28.738 0.051 0.000 1.188 668 Q HN 0.137 nan 8.270 nan 0.000 0.420 669 V N 0.063 119.971 119.914 -0.009 0.000 2.637 669 V HA 0.115 4.235 4.120 -0.000 0.000 0.296 669 V C 0.569 176.547 176.094 -0.193 0.000 1.046 669 V CA -0.427 61.765 62.300 -0.180 0.000 1.066 669 V CB 0.978 32.724 31.823 -0.129 0.000 0.968 669 V HN 0.749 nan 8.190 nan 0.000 0.483 670 D N 3.293 123.508 120.400 -0.309 0.000 1.992 670 D HA 0.487 5.127 4.640 -0.000 0.000 0.304 670 D C 0.592 176.805 176.300 -0.145 0.000 1.099 670 D CA 1.281 55.157 54.000 -0.205 0.000 0.846 670 D CB 0.834 41.495 40.800 -0.231 0.000 1.011 670 D HN 0.972 nan 8.370 nan 0.000 0.336 671 R N 0.000 120.421 120.500 -0.132 0.000 2.786 671 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 671 R CA 0.000 nan 56.100 nan 0.000 0.921 671 R CB 0.000 nan 30.300 nan 0.000 0.687 671 R HN 0.000 nan 8.270 nan 0.000 0.535