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 2fji_1_1 DATA FIRST_RESID 407 DATA SEQUENCE GSHMGDKEKE TLFKDYLNLI VVKMTEWIGN LEKAEFDVFL ERSTPPHSDS DATA SEQUENCE DGLLFLDGTK TCFQMFTQQV EVAAGTNQAK ILVGVVERFS DLLTKRQKNW DATA SEQUENCE ISKISEEIKK QINYNHKYDI DPESITPEDE CPGGLVEYLI AVSNDQMKAA DATA SEQUENCE DYAVAISSKY GKLVSKVYEK QITNHLEGTL DGFAEVAQCS SLGLITLMFD DATA SEQUENCE DLRKPYQEIF SKTWYMGSQA QQIADTLDEY LLDIKPQMNS VLFVNFIDNV DATA SEQUENCE IGETIIKFLT ALSFEHSFKN KNNKFLEAMK RDFEIFYQLF VKVLDGNESK DATA SEQUENCE DTLITQNFTV MEFFMDLSCE PIDSILDIWQ KYLEVYWDSR IDLLVGILKC DATA SEQUENCE RKDVSSSERK KIVQQATEML HEYRRNMEAN GVDREPTLMR RFVLEFEKQ 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 407 G HA2 0.000 nan 3.960 nan 0.000 0.244 407 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 407 G C 0.000 174.895 174.900 -0.008 0.000 0.946 407 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 408 S N -0.701 114.993 115.700 -0.010 0.000 2.681 408 S HA 0.460 4.927 4.470 -0.006 0.000 0.270 408 S C 0.174 174.781 174.600 0.013 0.000 1.209 408 S CA -0.615 57.593 58.200 0.014 0.000 0.988 408 S CB 0.799 64.007 63.200 0.013 0.000 1.006 408 S HN 0.678 nan 8.310 nan 0.000 0.558 409 H N 0.984 120.040 119.070 -0.024 0.000 2.871 409 H HA 0.253 4.805 4.556 -0.006 0.000 0.355 409 H C -0.900 174.406 175.328 -0.036 0.000 1.092 409 H CA 0.652 56.685 56.048 -0.026 0.000 1.420 409 H CB 0.266 30.015 29.762 -0.021 0.000 1.400 409 H HN 0.395 nan 8.280 nan 0.000 0.604 410 M N 3.136 122.148 119.600 -0.979 0.000 2.378 410 M HA 0.255 4.732 4.480 -0.006 0.000 0.289 410 M C 0.143 176.022 176.300 -0.702 0.000 1.136 410 M CA -0.742 54.189 55.300 -0.616 0.000 0.917 410 M CB 2.478 34.874 32.600 -0.340 0.000 1.669 410 M HN 0.728 nan 8.290 nan 0.000 0.461 411 G N 0.664 109.278 108.800 -0.309 0.000 2.537 411 G HA2 0.250 4.206 3.960 -0.006 0.000 0.273 411 G HA3 0.250 4.206 3.960 -0.006 0.000 0.273 411 G C 0.077 174.905 174.900 -0.119 0.000 1.189 411 G CA -0.392 44.646 45.100 -0.103 0.000 0.881 411 G HN 0.762 nan 8.290 nan 0.000 0.535 412 D N 0.667 121.033 120.400 -0.058 0.000 2.149 412 D HA -0.081 4.555 4.640 -0.006 0.000 0.198 412 D C 2.689 178.949 176.300 -0.067 0.000 0.990 412 D CA 1.855 55.822 54.000 -0.055 0.000 0.839 412 D CB -0.037 40.759 40.800 -0.006 0.000 0.948 412 D HN 0.556 nan 8.370 nan 0.000 0.460 413 K N 1.031 121.403 120.400 -0.046 0.000 2.057 413 K HA -0.153 4.163 4.320 -0.006 0.000 0.207 413 K C 2.085 178.637 176.600 -0.080 0.000 1.049 413 K CA 1.588 57.849 56.287 -0.042 0.000 0.931 413 K CB -0.929 31.559 32.500 -0.020 0.000 0.714 413 K HN 0.237 nan 8.250 nan 0.000 0.440 414 E N 0.167 120.305 120.200 -0.104 0.000 2.152 414 E HA -0.023 4.324 4.350 -0.006 0.000 0.192 414 E C 2.130 178.587 176.600 -0.239 0.000 0.983 414 E CA 1.080 57.398 56.400 -0.137 0.000 0.818 414 E CB 0.130 29.759 29.700 -0.120 0.000 0.758 414 E HN 0.574 nan 8.360 nan 0.000 0.467 415 K N 0.560 120.770 120.400 -0.316 0.000 2.025 415 K HA -0.103 4.214 4.320 -0.006 0.000 0.207 415 K C 1.943 178.066 176.600 -0.795 0.000 1.049 415 K CA 0.992 56.913 56.287 -0.610 0.000 0.933 415 K CB 0.056 32.243 32.500 -0.521 0.000 0.714 415 K HN 0.022 nan 8.250 nan 0.000 0.438 416 E N 0.403 120.390 120.200 -0.355 0.000 2.051 416 E HA -0.143 4.203 4.350 -0.006 0.000 0.192 416 E C 2.122 178.677 176.600 -0.076 0.000 0.991 416 E CA 1.358 57.691 56.400 -0.113 0.000 0.799 416 E CB -0.538 29.165 29.700 0.006 0.000 0.748 416 E HN 0.230 nan 8.360 nan 0.000 0.449 417 T N 2.328 116.822 114.554 -0.101 0.000 2.720 417 T HA -0.107 4.240 4.350 -0.006 0.000 0.268 417 T C 1.909 176.580 174.700 -0.047 0.000 1.037 417 T CA 0.702 62.773 62.100 -0.049 0.000 1.144 417 T CB -0.260 68.577 68.868 -0.051 0.000 0.864 417 T HN 0.112 nan 8.240 nan 0.000 0.444 418 L N -0.141 120.989 121.223 -0.154 0.000 2.017 418 L HA -0.065 4.271 4.340 -0.006 0.000 0.208 418 L C 2.157 179.074 176.870 0.078 0.000 1.073 418 L CA 1.731 56.500 54.840 -0.118 0.000 0.745 418 L CB -0.385 41.502 42.059 -0.286 0.000 0.894 418 L HN 0.362 nan 8.230 nan 0.000 0.432 419 F N 0.434 120.414 119.950 0.049 0.000 2.171 419 F HA -0.254 4.270 4.527 -0.006 0.000 0.300 419 F C 2.959 178.811 175.800 0.088 0.000 1.090 419 F CA 1.023 59.076 58.000 0.088 0.000 1.293 419 F CB -0.465 38.563 39.000 0.047 0.000 1.013 419 F HN 0.086 nan 8.300 nan 0.000 0.486 420 K N 0.047 120.588 120.400 0.235 0.000 2.103 420 K HA -0.139 4.177 4.320 -0.006 0.000 0.204 420 K C 1.444 178.111 176.600 0.112 0.000 1.052 420 K CA 1.863 58.233 56.287 0.139 0.000 0.945 420 K CB -0.963 31.593 32.500 0.093 0.000 0.722 420 K HN 0.158 nan 8.250 nan 0.000 0.443 421 D N -1.196 119.274 120.400 0.116 0.000 2.183 421 D HA -0.054 4.583 4.640 -0.006 0.000 0.203 421 D C 1.744 178.134 176.300 0.150 0.000 0.969 421 D CA 0.864 54.925 54.000 0.100 0.000 0.842 421 D CB -0.262 40.583 40.800 0.074 0.000 0.957 421 D HN 0.502 nan 8.370 nan 0.000 0.484 422 Y N 1.730 122.061 120.300 0.052 0.000 2.133 422 Y HA -0.096 4.451 4.550 -0.006 0.000 0.287 422 Y C 2.166 178.082 175.900 0.027 0.000 1.134 422 Y CA 0.955 59.083 58.100 0.046 0.000 1.133 422 Y CB -0.742 37.769 38.460 0.085 0.000 0.987 422 Y HN -0.093 nan 8.280 nan 0.000 0.502 423 L N 0.441 121.632 121.223 -0.054 0.000 2.043 423 L HA -0.331 4.005 4.340 -0.006 0.000 0.212 423 L C 2.129 178.923 176.870 -0.127 0.000 1.075 423 L CA 2.447 57.186 54.840 -0.169 0.000 0.752 423 L CB -0.641 41.387 42.059 -0.052 0.000 0.891 423 L HN 0.392 nan 8.230 nan 0.000 0.432 424 N N -0.184 118.492 118.700 -0.041 0.000 2.084 424 N HA -0.213 4.524 4.740 -0.006 0.000 0.190 424 N C 1.917 177.406 175.510 -0.036 0.000 1.030 424 N CA 1.405 54.441 53.050 -0.024 0.000 0.849 424 N CB -0.198 38.295 38.487 0.011 0.000 1.012 424 N HN 0.297 nan 8.380 nan 0.000 0.423 425 L N 0.127 121.333 121.223 -0.027 0.000 2.046 425 L HA -0.146 4.191 4.340 -0.006 0.000 0.208 425 L C 2.188 179.017 176.870 -0.069 0.000 1.077 425 L CA 0.922 55.752 54.840 -0.017 0.000 0.747 425 L CB -0.462 41.621 42.059 0.040 0.000 0.896 425 L HN 0.300 nan 8.230 nan 0.000 0.432 426 I N -1.044 119.421 120.570 -0.175 0.000 2.142 426 I HA -0.285 3.881 4.170 -0.006 0.000 0.240 426 I C 2.541 178.586 176.117 -0.121 0.000 1.078 426 I CA 1.151 62.324 61.300 -0.212 0.000 1.343 426 I CB -0.338 37.428 38.000 -0.390 0.000 1.046 426 I HN -0.015 nan 8.210 nan 0.000 0.405 427 V N 0.509 120.359 119.914 -0.106 0.000 2.287 427 V HA -0.270 3.847 4.120 -0.006 0.000 0.248 427 V C 2.432 178.517 176.094 -0.015 0.000 1.053 427 V CA 1.767 64.036 62.300 -0.051 0.000 1.027 427 V CB -0.229 31.565 31.823 -0.048 0.000 0.646 427 V HN 0.239 nan 8.190 nan 0.000 0.447 428 V N -0.236 119.670 119.914 -0.013 0.000 2.407 428 V HA -0.286 3.830 4.120 -0.006 0.000 0.248 428 V C 2.418 178.527 176.094 0.025 0.000 1.055 428 V CA 2.382 64.687 62.300 0.008 0.000 1.049 428 V CB -0.633 31.194 31.823 0.007 0.000 0.662 428 V HN 0.588 nan 8.190 nan 0.000 0.455 429 K N -0.473 119.938 120.400 0.018 0.000 2.097 429 K HA -0.205 4.112 4.320 -0.006 0.000 0.206 429 K C 2.229 178.884 176.600 0.091 0.000 1.049 429 K CA 1.868 58.182 56.287 0.044 0.000 0.933 429 K CB -0.169 32.338 32.500 0.011 0.000 0.717 429 K HN 0.387 nan 8.250 nan 0.000 0.442 430 M N 0.365 120.003 119.600 0.064 0.000 2.117 430 M HA -0.152 4.324 4.480 -0.006 0.000 0.262 430 M C 1.734 178.138 176.300 0.174 0.000 1.065 430 M CA 1.719 57.091 55.300 0.121 0.000 1.114 430 M CB -0.010 32.634 32.600 0.074 0.000 1.361 430 M HN 0.151 nan 8.290 nan 0.000 0.408 431 T N -0.106 114.509 114.554 0.102 0.000 2.833 431 T HA -0.196 4.151 4.350 -0.006 0.000 0.269 431 T C 1.516 176.263 174.700 0.077 0.000 1.054 431 T CA 1.659 63.806 62.100 0.078 0.000 1.135 431 T CB -0.215 68.676 68.868 0.038 0.000 0.869 431 T HN 0.532 nan 8.240 nan 0.000 0.466 432 E N -0.603 119.651 120.200 0.090 0.000 2.046 432 E HA -0.135 4.211 4.350 -0.006 0.000 0.190 432 E C 1.971 178.625 176.600 0.090 0.000 0.982 432 E CA 0.859 57.301 56.400 0.069 0.000 0.800 432 E CB -0.181 29.562 29.700 0.071 0.000 0.756 432 E HN 0.597 nan 8.360 nan 0.000 0.449 433 W N 1.319 122.615 121.300 -0.007 0.000 2.315 433 W HA -0.253 4.404 4.660 -0.005 0.000 0.323 433 W C 1.947 178.466 176.519 -0.001 0.000 1.233 433 W CA 1.565 58.908 57.345 -0.002 0.000 1.267 433 W CB -0.374 29.087 29.460 0.001 0.000 1.160 433 W HN 0.125 nan 8.180 nan 0.000 0.474 434 I N 1.032 121.735 120.570 0.222 0.000 2.248 434 I HA -0.239 3.928 4.170 -0.006 0.000 0.248 434 I C 2.524 178.559 176.117 -0.136 0.000 1.107 434 I CA 1.946 63.272 61.300 0.044 0.000 1.373 434 I CB -2.083 36.015 38.000 0.163 0.000 1.055 434 I HN 0.239 nan 8.210 nan 0.000 0.418 435 G N 1.139 109.884 108.800 -0.091 0.000 2.446 435 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.217 435 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.217 435 G C 1.502 176.283 174.900 -0.199 0.000 1.168 435 G CA 0.660 45.684 45.100 -0.127 0.000 0.771 435 G HN 0.357 nan 8.290 nan 0.000 0.551 436 N N 0.199 118.759 118.700 -0.234 0.000 2.171 436 N HA -0.053 4.684 4.740 -0.006 0.000 0.184 436 N C 2.078 177.381 175.510 -0.346 0.000 1.021 436 N CA 0.784 53.677 53.050 -0.262 0.000 0.854 436 N CB -0.443 37.889 38.487 -0.257 0.000 0.994 436 N HN 0.258 nan 8.380 nan 0.000 0.426 437 L N 2.167 123.081 121.223 -0.515 0.000 1.989 437 L HA -0.167 4.170 4.340 -0.006 0.000 0.211 437 L C 2.298 178.970 176.870 -0.330 0.000 1.071 437 L CA 1.827 56.371 54.840 -0.492 0.000 0.749 437 L CB -0.925 40.720 42.059 -0.690 0.000 0.890 437 L HN 0.245 nan 8.230 nan 0.000 0.431 438 E N -0.366 119.607 120.200 -0.378 0.000 2.097 438 E HA -0.317 4.029 4.350 -0.006 0.000 0.196 438 E C 2.179 178.353 176.600 -0.710 0.000 1.000 438 E CA 2.244 58.265 56.400 -0.632 0.000 0.804 438 E CB -0.103 29.197 29.700 -0.667 0.000 0.740 438 E HN 0.540 nan 8.360 nan 0.000 0.454 439 K N 0.760 120.918 120.400 -0.403 0.000 1.985 439 K HA -0.002 4.315 4.320 -0.006 0.000 0.210 439 K C 2.297 178.821 176.600 -0.127 0.000 1.047 439 K CA 1.662 57.812 56.287 -0.230 0.000 0.932 439 K CB -1.446 30.965 32.500 -0.149 0.000 0.716 439 K HN 0.367 nan 8.250 nan 0.000 0.439 440 A N 0.890 123.638 122.820 -0.119 0.000 1.917 440 A HA -0.243 4.074 4.320 -0.006 0.000 0.219 440 A C 2.251 179.859 177.584 0.039 0.000 1.182 440 A CA 2.189 54.204 52.037 -0.037 0.000 0.633 440 A CB -0.524 18.442 19.000 -0.056 0.000 0.819 440 A HN 0.745 nan 8.150 nan 0.000 0.448 441 E N -1.334 118.874 120.200 0.013 0.000 2.077 441 E HA -0.168 4.178 4.350 -0.006 0.000 0.193 441 E C 1.522 178.307 176.600 0.309 0.000 0.989 441 E CA 1.254 57.763 56.400 0.181 0.000 0.800 441 E CB -0.167 29.620 29.700 0.145 0.000 0.746 441 E HN 0.593 nan 8.360 nan 0.000 0.452 442 F N 1.151 121.050 119.950 -0.085 0.000 2.456 442 F HA -0.046 4.478 4.527 -0.005 0.000 0.298 442 F C 1.914 177.709 175.800 -0.010 0.000 1.104 442 F CA 0.592 58.511 58.000 -0.136 0.000 1.435 442 F CB -0.433 38.428 39.000 -0.231 0.000 1.078 442 F HN 0.028 nan 8.300 nan 0.000 0.546 443 D N -0.048 120.464 120.400 0.185 0.000 2.091 443 D HA -0.099 4.538 4.640 -0.006 0.000 0.199 443 D C 2.609 178.966 176.300 0.095 0.000 0.980 443 D CA 0.969 55.029 54.000 0.101 0.000 0.831 443 D CB -0.398 40.440 40.800 0.064 0.000 0.987 443 D HN 0.014 nan 8.370 nan 0.000 0.460 444 V N 1.161 121.168 119.914 0.155 0.000 2.233 444 V HA -0.268 3.849 4.120 -0.006 0.000 0.247 444 V C 2.279 178.421 176.094 0.080 0.000 1.050 444 V CA 1.612 64.015 62.300 0.172 0.000 1.010 444 V CB -0.665 31.334 31.823 0.292 0.000 0.637 444 V HN 0.107 nan 8.190 nan 0.000 0.444 445 F N -0.432 119.533 119.950 0.024 0.000 2.154 445 F HA -0.216 4.308 4.527 -0.005 0.000 0.301 445 F C 2.128 177.744 175.800 -0.307 0.000 1.087 445 F CA 1.587 59.492 58.000 -0.159 0.000 1.274 445 F CB -0.158 38.908 39.000 0.110 0.000 1.009 445 F HN 0.005 nan 8.300 nan 0.000 0.485 446 L N -0.112 121.000 121.223 -0.185 0.000 2.162 446 L HA -0.080 4.257 4.340 -0.006 0.000 0.205 446 L C 2.164 178.884 176.870 -0.251 0.000 1.086 446 L CA 1.646 56.332 54.840 -0.257 0.000 0.778 446 L CB -0.985 41.017 42.059 -0.095 0.000 0.928 446 L HN 0.234 nan 8.230 nan 0.000 0.446 447 E N -0.363 119.734 120.200 -0.172 0.000 2.170 447 E HA -0.061 4.285 4.350 -0.006 0.000 0.191 447 E C 0.292 176.798 176.600 -0.156 0.000 0.981 447 E CA -0.159 56.168 56.400 -0.122 0.000 0.830 447 E CB 0.183 29.855 29.700 -0.047 0.000 0.775 447 E HN 0.251 nan 8.360 nan 0.000 0.470 448 R N 0.405 120.753 120.500 -0.254 0.000 3.610 448 R HA -0.185 4.151 4.340 -0.006 0.000 0.274 448 R C 1.181 177.495 176.300 0.024 0.000 1.123 448 R CA 0.518 56.480 56.100 -0.230 0.000 0.747 448 R CB -2.444 27.636 30.300 -0.367 0.000 1.149 448 R HN 0.279 nan 8.270 nan 0.000 0.471 449 S N -1.579 114.141 115.700 0.032 0.000 2.537 449 S HA -0.078 4.389 4.470 -0.006 0.000 0.240 449 S C 0.846 175.494 174.600 0.080 0.000 0.981 449 S CA 1.239 59.467 58.200 0.047 0.000 0.948 449 S CB 0.401 63.624 63.200 0.037 0.000 0.759 449 S HN 0.467 nan 8.310 nan 0.000 0.531 450 T N 1.235 115.872 114.554 0.138 0.000 2.792 450 T HA 0.573 4.920 4.350 -0.006 0.000 0.303 450 T C -3.350 171.455 174.700 0.176 0.000 1.310 450 T CA -1.611 60.563 62.100 0.123 0.000 1.007 450 T CB 1.915 70.841 68.868 0.097 0.000 1.335 450 T HN 0.019 nan 8.240 nan 0.000 0.504 451 P HA 0.544 nan 4.420 nan 0.000 0.293 451 P C -2.840 174.350 177.300 -0.184 0.000 1.291 451 P CA -1.814 61.262 63.100 -0.039 0.000 0.867 451 P CB 0.263 31.938 31.700 -0.042 0.000 1.074 452 P HA 0.013 nan 4.420 nan 0.000 0.264 452 P C 0.731 177.822 177.300 -0.349 0.000 1.179 452 P CA 0.911 63.752 63.100 -0.432 0.000 0.763 452 P CB -0.276 31.096 31.700 -0.546 0.000 0.806 453 H N -0.354 118.449 119.070 -0.445 0.000 2.465 453 H HA 0.527 5.080 4.556 -0.006 0.000 0.367 453 H C 0.268 175.192 175.328 -0.673 0.000 1.737 453 H CA -0.089 55.624 56.048 -0.558 0.000 1.447 453 H CB 0.091 29.411 29.762 -0.736 0.000 1.620 453 H HN 0.473 nan 8.280 nan 0.000 0.587 454 S N 0.578 115.937 115.700 -0.568 0.000 2.548 454 S HA 0.393 4.859 4.470 -0.006 0.000 0.276 454 S C -0.991 173.520 174.600 -0.148 0.000 1.129 454 S CA -0.458 57.541 58.200 -0.334 0.000 0.931 454 S CB 1.527 64.629 63.200 -0.164 0.000 1.068 454 S HN 1.034 nan 8.310 nan 0.000 0.480 455 D N 0.827 121.281 120.400 0.091 0.000 2.478 455 D HA 0.237 4.874 4.640 -0.006 0.000 0.274 455 D C 1.493 177.865 176.300 0.120 0.000 1.234 455 D CA -0.287 53.887 54.000 0.290 0.000 1.069 455 D CB -0.148 40.876 40.800 0.374 0.000 1.113 455 D HN 0.394 nan 8.370 nan 0.000 0.571 456 S N -0.876 114.888 115.700 0.105 0.000 2.400 456 S HA -0.239 4.227 4.470 -0.006 0.000 0.232 456 S C 0.557 175.176 174.600 0.032 0.000 1.025 456 S CA 1.413 59.646 58.200 0.055 0.000 0.993 456 S CB -0.774 62.452 63.200 0.045 0.000 0.808 456 S HN 0.556 nan 8.310 nan 0.000 0.478 457 D N 0.713 121.134 120.400 0.035 0.000 2.358 457 D HA 0.454 5.091 4.640 -0.006 0.000 0.224 457 D C 1.285 177.586 176.300 0.001 0.000 1.123 457 D CA 0.428 54.435 54.000 0.013 0.000 0.833 457 D CB -0.188 40.617 40.800 0.009 0.000 0.946 457 D HN 0.493 nan 8.370 nan 0.000 0.505 458 G N 0.540 109.342 108.800 0.002 0.000 2.184 458 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.264 458 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.264 458 G C 0.195 175.079 174.900 -0.027 0.000 0.975 458 G CA -0.200 44.887 45.100 -0.022 0.000 0.642 458 G HN 0.398 nan 8.290 nan 0.000 0.536 459 L N 1.258 122.484 121.223 0.005 0.000 2.418 459 L HA 0.363 4.700 4.340 -0.006 0.000 0.274 459 L C 1.408 178.288 176.870 0.016 0.000 1.135 459 L CA -0.523 54.325 54.840 0.013 0.000 0.870 459 L CB 0.538 42.621 42.059 0.041 0.000 1.154 459 L HN 0.107 nan 8.230 nan 0.000 0.462 460 L N 4.349 125.545 121.223 -0.045 0.000 2.473 460 L HA 0.292 4.629 4.340 -0.006 0.000 0.268 460 L C -0.158 176.721 176.870 0.015 0.000 1.215 460 L CA 0.229 54.995 54.840 -0.124 0.000 0.823 460 L CB 0.302 42.282 42.059 -0.131 0.000 1.099 460 L HN 0.508 nan 8.230 nan 0.000 0.483 461 F N -0.379 119.537 119.950 -0.057 0.000 2.807 461 F HA 0.690 5.215 4.527 -0.005 0.000 0.316 461 F C -1.859 173.935 175.800 -0.010 0.000 1.162 461 F CA -1.462 56.516 58.000 -0.037 0.000 0.910 461 F CB 0.805 39.793 39.000 -0.020 0.000 1.314 461 F HN 0.094 nan 8.300 nan 0.000 0.454 462 L N 1.600 123.098 121.223 0.459 0.000 2.319 462 L HA 0.464 4.801 4.340 -0.006 0.000 0.267 462 L C 0.245 177.375 176.870 0.432 0.000 1.011 462 L CA -0.904 54.161 54.840 0.375 0.000 0.818 462 L CB 1.781 44.020 42.059 0.300 0.000 1.316 462 L HN 0.677 nan 8.230 nan 0.000 0.432 463 D N 1.584 122.204 120.400 0.368 0.000 2.149 463 D HA -0.090 4.547 4.640 -0.006 0.000 0.201 463 D C 1.781 178.234 176.300 0.255 0.000 0.972 463 D CA 1.428 55.609 54.000 0.301 0.000 0.835 463 D CB 0.171 41.126 40.800 0.258 0.000 0.966 463 D HN 0.870 nan 8.370 nan 0.000 0.476 464 G N 0.918 109.881 108.800 0.271 0.000 2.672 464 G HA2 -0.365 3.592 3.960 -0.006 0.000 0.218 464 G HA3 -0.365 3.592 3.960 -0.006 0.000 0.218 464 G C 1.692 176.758 174.900 0.277 0.000 1.238 464 G CA 2.033 47.292 45.100 0.265 0.000 0.791 464 G HN 0.207 nan 8.290 nan 0.000 0.606 465 T N 0.313 115.017 114.554 0.249 0.000 2.699 465 T HA -0.152 4.195 4.350 -0.006 0.000 0.268 465 T C 2.220 177.150 174.700 0.383 0.000 1.036 465 T CA 1.751 64.031 62.100 0.299 0.000 1.147 465 T CB -0.197 68.758 68.868 0.145 0.000 0.862 465 T HN 0.405 nan 8.240 nan 0.000 0.446 466 K N 0.210 120.757 120.400 0.245 0.000 2.026 466 K HA -0.132 4.185 4.320 -0.006 0.000 0.208 466 K C 2.360 179.106 176.600 0.243 0.000 1.048 466 K CA 1.632 58.032 56.287 0.188 0.000 0.929 466 K CB -0.269 32.255 32.500 0.040 0.000 0.713 466 K HN 0.302 nan 8.250 nan 0.000 0.439 467 T N 0.904 115.628 114.554 0.284 0.000 2.708 467 T HA -0.204 4.143 4.350 -0.006 0.000 0.266 467 T C 2.034 177.032 174.700 0.498 0.000 1.037 467 T CA 1.293 63.611 62.100 0.364 0.000 1.146 467 T CB -0.777 68.337 68.868 0.409 0.000 0.865 467 T HN 0.426 nan 8.240 nan 0.000 0.435 468 C N 0.942 120.583 119.300 0.568 0.000 2.363 468 C HA -0.201 4.256 4.460 -0.006 0.000 0.274 468 C C 2.293 177.408 174.990 0.208 0.000 1.183 468 C CA 0.900 60.254 59.018 0.561 0.000 1.771 468 C CB -1.662 26.343 27.740 0.443 0.000 2.059 468 C HN 0.556 nan 8.230 nan 0.000 0.455 469 F N 0.623 120.722 119.950 0.248 0.000 2.558 469 F HA 0.092 4.615 4.527 -0.006 0.000 0.298 469 F C 2.729 178.483 175.800 -0.077 0.000 1.119 469 F CA 1.428 59.488 58.000 0.100 0.000 1.451 469 F CB -0.912 38.103 39.000 0.025 0.000 1.091 469 F HN 0.484 nan 8.300 nan 0.000 0.563 470 Q N 0.477 120.318 119.800 0.068 0.000 2.016 470 Q HA -0.169 4.168 4.340 -0.006 0.000 0.200 470 Q C 2.233 178.124 176.000 -0.182 0.000 0.978 470 Q CA 1.732 57.507 55.803 -0.046 0.000 0.833 470 Q CB -1.002 27.741 28.738 0.007 0.000 0.895 470 Q HN 0.386 nan 8.270 nan 0.000 0.427 471 M N -0.326 119.098 119.600 -0.293 0.000 2.082 471 M HA -0.103 4.374 4.480 -0.006 0.000 0.258 471 M C 2.137 178.091 176.300 -0.577 0.000 1.069 471 M CA 2.184 57.100 55.300 -0.641 0.000 1.102 471 M CB -0.910 30.756 32.600 -1.558 0.000 1.336 471 M HN 0.535 nan 8.290 nan 0.000 0.404 472 F N 1.319 120.846 119.950 -0.705 0.000 2.102 472 F HA -0.136 4.387 4.527 -0.006 0.000 0.298 472 F C 2.078 177.541 175.800 -0.561 0.000 1.105 472 F CA 2.200 59.701 58.000 -0.832 0.000 1.239 472 F CB -0.950 37.127 39.000 -1.539 0.000 0.991 472 F HN 0.206 nan 8.300 nan 0.000 0.474 473 T N -0.006 114.276 114.554 -0.453 0.000 2.869 473 T HA -0.258 4.088 4.350 -0.006 0.000 0.270 473 T C 1.841 176.291 174.700 -0.417 0.000 1.082 473 T CA 1.647 63.512 62.100 -0.391 0.000 1.123 473 T CB -0.285 68.486 68.868 -0.162 0.000 0.856 473 T HN 0.449 nan 8.240 nan 0.000 0.499 474 Q N -0.063 119.486 119.800 -0.418 0.000 2.033 474 Q HA -0.050 4.286 4.340 -0.006 0.000 0.196 474 Q C 2.593 178.349 176.000 -0.406 0.000 0.970 474 Q CA 0.755 56.354 55.803 -0.340 0.000 0.828 474 Q CB 0.066 28.623 28.738 -0.300 0.000 0.895 474 Q HN 0.332 nan 8.270 nan 0.000 0.440 475 Q N -0.159 119.319 119.800 -0.537 0.000 2.061 475 Q HA -0.154 4.183 4.340 -0.006 0.000 0.204 475 Q C 2.222 177.861 176.000 -0.601 0.000 0.984 475 Q CA 1.880 57.368 55.803 -0.525 0.000 0.846 475 Q CB -0.389 28.030 28.738 -0.530 0.000 0.902 475 Q HN 0.423 nan 8.270 nan 0.000 0.421 476 V N 0.311 119.651 119.914 -0.957 0.000 2.469 476 V HA -0.211 3.905 4.120 -0.006 0.000 0.251 476 V C 2.093 177.890 176.094 -0.496 0.000 1.064 476 V CA 1.651 63.403 62.300 -0.915 0.000 1.066 476 V CB -0.726 30.257 31.823 -1.400 0.000 0.667 476 V HN 0.158 nan 8.190 nan 0.000 0.461 477 E N 1.015 121.008 120.200 -0.344 0.000 2.031 477 E HA -0.139 4.208 4.350 -0.006 0.000 0.193 477 E C 2.443 178.973 176.600 -0.117 0.000 0.994 477 E CA 1.664 57.982 56.400 -0.135 0.000 0.800 477 E CB -0.614 29.012 29.700 -0.123 0.000 0.752 477 E HN 0.584 nan 8.360 nan 0.000 0.447 478 V N 1.967 121.790 119.914 -0.152 0.000 2.295 478 V HA -0.260 3.857 4.120 -0.006 0.000 0.246 478 V C 2.544 178.596 176.094 -0.070 0.000 1.049 478 V CA 1.873 64.122 62.300 -0.085 0.000 1.024 478 V CB -1.075 30.705 31.823 -0.072 0.000 0.648 478 V HN 0.251 nan 8.190 nan 0.000 0.447 479 A N 0.283 123.013 122.820 -0.150 0.000 1.873 479 A HA -0.222 4.094 4.320 -0.006 0.000 0.218 479 A C 2.441 179.964 177.584 -0.102 0.000 1.193 479 A CA 2.633 54.583 52.037 -0.145 0.000 0.629 479 A CB -0.988 17.873 19.000 -0.232 0.000 0.826 479 A HN 0.615 nan 8.150 nan 0.000 0.447 480 A N -0.721 122.048 122.820 -0.085 0.000 1.902 480 A HA 0.140 4.457 4.320 -0.006 0.000 0.217 480 A C 2.433 180.006 177.584 -0.019 0.000 1.181 480 A CA 1.876 53.909 52.037 -0.007 0.000 0.623 480 A CB -1.445 17.632 19.000 0.129 0.000 0.818 480 A HN 0.875 nan 8.150 nan 0.000 0.443 481 G N -1.335 107.451 108.800 -0.023 0.000 2.462 481 G HA2 -0.177 3.780 3.960 -0.006 0.000 0.220 481 G HA3 -0.177 3.780 3.960 -0.006 0.000 0.220 481 G C 1.469 176.349 174.900 -0.032 0.000 1.121 481 G CA 1.581 46.667 45.100 -0.023 0.000 0.758 481 G HN 0.422 nan 8.290 nan 0.000 0.559 482 T N 0.007 114.537 114.554 -0.040 0.000 2.881 482 T HA -0.094 4.253 4.350 -0.006 0.000 0.270 482 T C 1.498 176.124 174.700 -0.123 0.000 1.068 482 T CA 1.116 63.175 62.100 -0.069 0.000 1.131 482 T CB -0.372 68.457 68.868 -0.064 0.000 0.871 482 T HN 0.672 nan 8.240 nan 0.000 0.479 483 N N 0.015 118.653 118.700 -0.103 0.000 2.828 483 N HA -0.156 4.580 4.740 -0.006 0.000 0.248 483 N C -1.029 174.384 175.510 -0.163 0.000 1.044 483 N CA 0.142 53.132 53.050 -0.100 0.000 0.851 483 N CB -0.328 38.119 38.487 -0.068 0.000 1.136 483 N HN 0.315 nan 8.380 nan 0.000 0.572 484 Q N 0.089 119.740 119.800 -0.249 0.000 2.431 484 Q HA 0.402 4.739 4.340 -0.006 0.000 0.249 484 Q C 0.950 176.773 176.000 -0.295 0.000 1.025 484 Q CA 0.426 56.024 55.803 -0.342 0.000 0.835 484 Q CB 1.375 29.736 28.738 -0.628 0.000 1.207 484 Q HN 0.347 nan 8.270 nan 0.000 0.490 485 A N 3.563 126.197 122.820 -0.309 0.000 1.915 485 A HA -0.301 4.016 4.320 -0.006 0.000 0.220 485 A C 1.916 179.201 177.584 -0.499 0.000 1.198 485 A CA 1.909 53.677 52.037 -0.447 0.000 0.647 485 A CB -0.155 18.398 19.000 -0.744 0.000 0.825 485 A HN 0.633 nan 8.150 nan 0.000 0.456 486 K N -0.797 119.328 120.400 -0.459 0.000 2.113 486 K HA -0.121 4.195 4.320 -0.006 0.000 0.208 486 K C 1.816 178.310 176.600 -0.176 0.000 1.047 486 K CA 1.682 57.807 56.287 -0.271 0.000 0.928 486 K CB -0.364 32.061 32.500 -0.125 0.000 0.716 486 K HN 0.616 nan 8.250 nan 0.000 0.446 487 I N 0.873 121.328 120.570 -0.192 0.000 2.286 487 I HA -0.258 3.909 4.170 -0.006 0.000 0.245 487 I C 2.365 178.390 176.117 -0.153 0.000 1.104 487 I CA 0.792 61.999 61.300 -0.155 0.000 1.397 487 I CB -0.162 37.745 38.000 -0.155 0.000 1.072 487 I HN 0.200 nan 8.210 nan 0.000 0.417 488 L N 0.520 121.647 121.223 -0.160 0.000 1.994 488 L HA -0.213 4.123 4.340 -0.006 0.000 0.208 488 L C 2.574 179.395 176.870 -0.081 0.000 1.071 488 L CA 1.639 56.402 54.840 -0.128 0.000 0.745 488 L CB -0.120 41.883 42.059 -0.095 0.000 0.892 488 L HN 0.034 nan 8.230 nan 0.000 0.431 489 V N 0.005 119.876 119.914 -0.072 0.000 2.515 489 V HA -0.186 3.931 4.120 -0.006 0.000 0.250 489 V C 2.628 178.708 176.094 -0.024 0.000 1.058 489 V CA 1.624 63.929 62.300 0.009 0.000 1.064 489 V CB -1.140 30.719 31.823 0.061 0.000 0.675 489 V HN 0.657 nan 8.190 nan 0.000 0.461 490 G N -0.236 108.530 108.800 -0.056 0.000 2.418 490 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.217 490 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.217 490 G C 1.663 176.522 174.900 -0.068 0.000 1.158 490 G CA 1.211 46.274 45.100 -0.063 0.000 0.771 490 G HN 0.384 nan 8.290 nan 0.000 0.545 491 V N 0.320 120.199 119.914 -0.058 0.000 2.307 491 V HA -0.137 3.979 4.120 -0.006 0.000 0.245 491 V C 3.017 179.188 176.094 0.128 0.000 1.045 491 V CA 1.341 63.639 62.300 -0.002 0.000 1.024 491 V CB -0.212 31.563 31.823 -0.080 0.000 0.651 491 V HN 0.236 nan 8.190 nan 0.000 0.449 492 V N 0.050 120.031 119.914 0.111 0.000 2.343 492 V HA -0.301 3.816 4.120 -0.006 0.000 0.247 492 V C 2.440 178.498 176.094 -0.059 0.000 1.051 492 V CA 2.406 64.796 62.300 0.149 0.000 1.036 492 V CB -0.521 31.391 31.823 0.149 0.000 0.654 492 V HN 0.705 nan 8.190 nan 0.000 0.451 493 E N 0.376 120.421 120.200 -0.259 0.000 2.023 493 E HA -0.320 4.026 4.350 -0.006 0.000 0.196 493 E C 2.399 178.827 176.600 -0.287 0.000 1.003 493 E CA 1.719 57.736 56.400 -0.639 0.000 0.809 493 E CB -0.165 29.121 29.700 -0.690 0.000 0.755 493 E HN 0.354 nan 8.360 nan 0.000 0.449 494 R N 0.288 120.708 120.500 -0.135 0.000 2.096 494 R HA -0.204 4.132 4.340 -0.006 0.000 0.240 494 R C 2.171 178.459 176.300 -0.020 0.000 1.139 494 R CA 1.985 58.054 56.100 -0.053 0.000 0.952 494 R CB -1.335 28.961 30.300 -0.007 0.000 0.854 494 R HN 0.356 nan 8.270 nan 0.000 0.436 495 F N 0.783 120.621 119.950 -0.186 0.000 2.126 495 F HA -0.144 4.379 4.527 -0.006 0.000 0.299 495 F C 2.093 177.724 175.800 -0.283 0.000 1.096 495 F CA 1.956 59.769 58.000 -0.312 0.000 1.255 495 F CB -0.664 37.891 39.000 -0.741 0.000 0.997 495 F HN 0.045 nan 8.300 nan 0.000 0.479 496 S N 0.055 115.564 115.700 -0.319 0.000 2.368 496 S HA -0.174 4.293 4.470 -0.006 0.000 0.224 496 S C 1.618 176.081 174.600 -0.229 0.000 1.029 496 S CA 1.347 59.366 58.200 -0.302 0.000 0.988 496 S CB -0.407 62.731 63.200 -0.103 0.000 0.838 496 S HN 0.457 nan 8.310 nan 0.000 0.462 497 D N 1.422 121.727 120.400 -0.158 0.000 2.178 497 D HA 0.013 4.649 4.640 -0.006 0.000 0.202 497 D C 1.825 178.051 176.300 -0.124 0.000 0.974 497 D CA 0.650 54.586 54.000 -0.106 0.000 0.841 497 D CB -0.210 40.552 40.800 -0.062 0.000 0.953 497 D HN 0.330 nan 8.370 nan 0.000 0.478 498 L N 0.367 121.501 121.223 -0.148 0.000 2.156 498 L HA -0.071 4.266 4.340 -0.006 0.000 0.208 498 L C 2.539 179.307 176.870 -0.169 0.000 1.095 498 L CA 0.395 55.165 54.840 -0.115 0.000 0.770 498 L CB -0.219 41.814 42.059 -0.044 0.000 0.914 498 L HN 0.011 nan 8.230 nan 0.000 0.439 499 L N -0.816 120.210 121.223 -0.328 0.000 2.005 499 L HA -0.197 4.140 4.340 -0.006 0.000 0.207 499 L C 2.641 179.363 176.870 -0.246 0.000 1.072 499 L CA 1.565 56.216 54.840 -0.315 0.000 0.744 499 L CB -0.871 40.922 42.059 -0.444 0.000 0.895 499 L HN 0.217 nan 8.230 nan 0.000 0.433 500 T N -0.540 113.866 114.554 -0.247 0.000 2.699 500 T HA -0.257 4.090 4.350 -0.006 0.000 0.268 500 T C 1.907 176.535 174.700 -0.120 0.000 1.036 500 T CA 1.816 63.792 62.100 -0.206 0.000 1.147 500 T CB -0.127 68.651 68.868 -0.149 0.000 0.862 500 T HN 0.097 nan 8.240 nan 0.000 0.446 501 K N 1.209 121.560 120.400 -0.083 0.000 2.097 501 K HA 0.041 4.358 4.320 -0.006 0.000 0.205 501 K C 2.281 178.886 176.600 0.009 0.000 1.050 501 K CA 1.208 57.474 56.287 -0.034 0.000 0.938 501 K CB -0.221 32.260 32.500 -0.033 0.000 0.718 501 K HN 0.197 nan 8.250 nan 0.000 0.442 502 R N 0.318 120.828 120.500 0.017 0.000 2.081 502 R HA -0.153 4.183 4.340 -0.006 0.000 0.235 502 R C 2.218 178.668 176.300 0.249 0.000 1.131 502 R CA 1.949 58.131 56.100 0.137 0.000 0.960 502 R CB -0.158 30.229 30.300 0.146 0.000 0.856 502 R HN 0.334 nan 8.270 nan 0.000 0.436 503 Q N 0.103 119.955 119.800 0.087 0.000 2.061 503 Q HA -0.209 4.128 4.340 -0.006 0.000 0.204 503 Q C 2.107 178.175 176.000 0.113 0.000 0.984 503 Q CA 2.021 57.864 55.803 0.067 0.000 0.846 503 Q CB -0.037 28.609 28.738 -0.153 0.000 0.902 503 Q HN 0.133 nan 8.270 nan 0.000 0.421 504 K N 0.571 121.001 120.400 0.051 0.000 2.044 504 K HA -0.154 4.162 4.320 -0.006 0.000 0.210 504 K C 1.724 178.373 176.600 0.082 0.000 1.049 504 K CA 1.576 57.890 56.287 0.046 0.000 0.927 504 K CB -0.074 32.436 32.500 0.017 0.000 0.713 504 K HN 0.190 nan 8.250 nan 0.000 0.443 505 N N -0.739 118.035 118.700 0.123 0.000 2.106 505 N HA -0.156 4.581 4.740 -0.006 0.000 0.188 505 N C 1.699 177.268 175.510 0.098 0.000 1.029 505 N CA 1.260 54.398 53.050 0.146 0.000 0.848 505 N CB -0.451 38.164 38.487 0.214 0.000 1.007 505 N HN 0.274 nan 8.380 nan 0.000 0.423 506 W N 1.917 123.311 121.300 0.157 0.000 2.335 506 W HA 0.042 4.698 4.660 -0.007 0.000 0.311 506 W C 2.274 178.733 176.519 -0.100 0.000 1.213 506 W CA 0.527 57.871 57.345 -0.002 0.000 1.274 506 W CB -0.534 28.946 29.460 0.034 0.000 1.148 506 W HN -0.023 nan 8.180 nan 0.000 0.498 507 I N -0.761 119.925 120.570 0.193 0.000 2.194 507 I HA -0.389 3.778 4.170 -0.006 0.000 0.246 507 I C 2.606 178.740 176.117 0.028 0.000 1.093 507 I CA 1.678 63.037 61.300 0.098 0.000 1.355 507 I CB -0.874 37.169 38.000 0.071 0.000 1.046 507 I HN -0.078 nan 8.210 nan 0.000 0.413 508 S N 0.325 116.019 115.700 -0.009 0.000 2.368 508 S HA -0.165 4.302 4.470 -0.006 0.000 0.225 508 S C 2.113 176.641 174.600 -0.121 0.000 1.030 508 S CA 1.293 59.461 58.200 -0.053 0.000 0.999 508 S CB -0.017 63.153 63.200 -0.050 0.000 0.844 508 S HN 0.220 nan 8.310 nan 0.000 0.459 509 K N 1.099 121.337 120.400 -0.270 0.000 2.057 509 K HA 0.093 4.410 4.320 -0.006 0.000 0.206 509 K C 2.002 178.548 176.600 -0.089 0.000 1.050 509 K CA 1.048 57.098 56.287 -0.396 0.000 0.935 509 K CB -0.720 31.120 32.500 -1.100 0.000 0.715 509 K HN 0.477 nan 8.250 nan 0.000 0.439 510 I N 0.493 121.060 120.570 -0.005 0.000 2.226 510 I HA -0.271 3.896 4.170 -0.006 0.000 0.245 510 I C 2.510 178.706 176.117 0.130 0.000 1.100 510 I CA 1.076 62.487 61.300 0.186 0.000 1.374 510 I CB -0.321 37.782 38.000 0.170 0.000 1.057 510 I HN 0.091 nan 8.210 nan 0.000 0.413 511 S N 0.151 115.884 115.700 0.055 0.000 2.399 511 S HA -0.178 4.289 4.470 -0.006 0.000 0.231 511 S C 1.969 176.577 174.600 0.013 0.000 1.022 511 S CA 1.338 59.557 58.200 0.032 0.000 0.983 511 S CB -0.137 63.069 63.200 0.011 0.000 0.803 511 S HN 0.336 nan 8.310 nan 0.000 0.480 512 E N 0.723 120.920 120.200 -0.006 0.000 2.158 512 E HA 0.012 4.359 4.350 -0.006 0.000 0.191 512 E C 2.158 178.745 176.600 -0.020 0.000 0.982 512 E CA 0.534 56.919 56.400 -0.026 0.000 0.823 512 E CB -0.259 29.408 29.700 -0.055 0.000 0.766 512 E HN 0.488 nan 8.360 nan 0.000 0.468 513 E N 0.640 120.844 120.200 0.007 0.000 2.106 513 E HA -0.079 4.268 4.350 -0.006 0.000 0.192 513 E C 2.204 178.795 176.600 -0.014 0.000 0.984 513 E CA 0.462 56.845 56.400 -0.028 0.000 0.806 513 E CB -0.121 29.555 29.700 -0.040 0.000 0.750 513 E HN 0.327 nan 8.360 nan 0.000 0.458 514 I N 0.557 121.143 120.570 0.028 0.000 2.439 514 I HA -0.200 3.966 4.170 -0.006 0.000 0.251 514 I C 2.467 178.584 176.117 -0.001 0.000 1.139 514 I CA 0.788 62.106 61.300 0.029 0.000 1.438 514 I CB -0.033 38.002 38.000 0.058 0.000 1.085 514 I HN 0.005 nan 8.210 nan 0.000 0.427 515 K N 1.341 121.732 120.400 -0.015 0.000 2.103 515 K HA -0.194 4.123 4.320 -0.006 0.000 0.204 515 K C 2.164 178.733 176.600 -0.051 0.000 1.052 515 K CA 1.152 57.416 56.287 -0.038 0.000 0.945 515 K CB 0.094 32.572 32.500 -0.037 0.000 0.722 515 K HN 0.064 nan 8.250 nan 0.000 0.443 516 K N 0.615 120.989 120.400 -0.043 0.000 1.973 516 K HA -0.268 4.049 4.320 -0.006 0.000 0.212 516 K C 2.299 178.876 176.600 -0.039 0.000 1.047 516 K CA 1.982 58.241 56.287 -0.046 0.000 0.937 516 K CB -0.165 32.303 32.500 -0.054 0.000 0.721 516 K HN 0.026 nan 8.250 nan 0.000 0.440 517 Q N 1.109 120.893 119.800 -0.028 0.000 2.096 517 Q HA -0.146 4.190 4.340 -0.006 0.000 0.208 517 Q C 1.722 177.728 176.000 0.009 0.000 0.993 517 Q CA 2.050 57.852 55.803 -0.002 0.000 0.862 517 Q CB -0.260 28.486 28.738 0.015 0.000 0.915 517 Q HN 0.500 nan 8.270 nan 0.000 0.416 518 I N 0.434 120.992 120.570 -0.020 0.000 3.241 518 I HA -0.140 4.027 4.170 -0.006 0.000 0.280 518 I C 1.401 177.384 176.117 -0.224 0.000 1.320 518 I CA 0.799 62.056 61.300 -0.073 0.000 1.413 518 I CB -0.301 37.642 38.000 -0.096 0.000 1.060 518 I HN 0.341 nan 8.210 nan 0.000 0.500 519 N N -0.417 118.214 118.700 -0.114 0.000 2.510 519 N HA -0.081 4.655 4.740 -0.006 0.000 0.186 519 N C 1.994 177.502 175.510 -0.004 0.000 1.051 519 N CA 0.714 53.702 53.050 -0.102 0.000 0.877 519 N CB -0.194 38.247 38.487 -0.077 0.000 1.183 519 N HN 0.304 nan 8.380 nan 0.000 0.443 520 Y N -0.174 120.131 120.300 0.007 0.000 2.574 520 Y HA 0.071 4.617 4.550 -0.006 0.000 0.294 520 Y C 1.912 177.852 175.900 0.066 0.000 1.142 520 Y CA 1.333 59.449 58.100 0.027 0.000 1.314 520 Y CB -0.917 nan 38.460 nan 0.000 0.991 520 Y HN 0.178 nan 8.280 nan 0.000 0.555 521 N N -1.400 117.370 118.700 0.116 0.000 2.319 521 N HA -0.013 4.723 4.740 -0.006 0.000 0.189 521 N C 1.475 177.121 175.510 0.226 0.000 1.042 521 N CA 1.280 54.438 53.050 0.180 0.000 0.879 521 N CB -0.936 37.707 38.487 0.260 0.000 1.052 521 N HN 0.656 nan 8.380 nan 0.000 0.446 522 H N 0.693 119.781 119.070 0.029 0.000 2.422 522 H HA 0.005 4.559 4.556 -0.003 0.000 0.298 522 H C 1.743 177.084 175.328 0.022 0.000 1.098 522 H CA 1.877 57.942 56.048 0.028 0.000 1.315 522 H CB -0.442 29.336 29.762 0.027 0.000 1.382 522 H HN 0.327 nan 8.280 nan 0.000 0.523 523 K N -0.083 120.404 120.400 0.146 0.000 2.417 523 K HA 0.206 4.522 4.320 -0.006 0.000 0.196 523 K C 1.711 178.345 176.600 0.057 0.000 1.023 523 K CA 0.761 57.096 56.287 0.079 0.000 1.122 523 K CB -1.459 31.072 32.500 0.052 0.000 0.850 523 K HN 0.679 nan 8.250 nan 0.000 0.521 524 Y N -0.992 119.346 120.300 0.064 0.000 2.430 524 Y HA 0.236 4.783 4.550 -0.006 0.000 0.248 524 Y C 1.765 177.687 175.900 0.037 0.000 1.108 524 Y CA 0.432 58.559 58.100 0.045 0.000 1.264 524 Y CB 0.134 nan 38.460 nan 0.000 1.172 524 Y HN 0.388 nan 8.280 nan 0.000 0.520 525 D N 0.513 120.937 120.400 0.040 0.000 2.219 525 D HA -0.055 4.582 4.640 -0.006 0.000 0.205 525 D C 1.164 177.474 176.300 0.017 0.000 0.970 525 D CA 1.750 55.760 54.000 0.017 0.000 0.851 525 D CB -0.078 40.720 40.800 -0.004 0.000 0.943 525 D HN 0.622 nan 8.370 nan 0.000 0.488 526 I N -0.975 119.610 120.570 0.024 0.000 3.947 526 I HA 0.174 4.340 4.170 -0.006 0.000 0.327 526 I C -0.030 176.098 176.117 0.020 0.000 1.519 526 I CA -0.596 60.716 61.300 0.020 0.000 1.122 526 I CB 0.038 38.051 38.000 0.022 0.000 1.146 526 I HN -0.235 nan 8.210 nan 0.000 0.442 527 D N 2.066 122.478 120.400 0.021 0.000 4.688 527 D HA -0.211 4.426 4.640 -0.006 0.000 0.309 527 D C -1.819 174.491 176.300 0.017 0.000 2.492 527 D CA 0.909 54.920 54.000 0.019 0.000 1.018 527 D CB -0.117 40.692 40.800 0.014 0.000 1.164 527 D HN 0.042 nan 8.370 nan 0.000 1.322 528 P HA -0.237 nan 4.420 nan 0.000 0.222 528 P C 0.858 178.165 177.300 0.011 0.000 1.139 528 P CA 1.674 64.781 63.100 0.011 0.000 0.794 528 P CB -0.024 31.682 31.700 0.009 0.000 0.750 529 E N -1.098 119.109 120.200 0.012 0.000 2.274 529 E HA -0.116 4.230 4.350 -0.006 0.000 0.194 529 E C 1.037 177.645 176.600 0.014 0.000 0.996 529 E CA 1.059 57.466 56.400 0.012 0.000 0.840 529 E CB -0.091 29.616 29.700 0.012 0.000 0.772 529 E HN 0.101 nan 8.360 nan 0.000 0.491 530 S N -0.085 115.625 115.700 0.016 0.000 3.009 530 S HA 0.252 4.718 4.470 -0.006 0.000 0.254 530 S C -0.191 174.421 174.600 0.019 0.000 1.004 530 S CA -0.657 57.554 58.200 0.019 0.000 1.119 530 S CB 0.225 63.440 63.200 0.025 0.000 1.075 530 S HN 0.348 nan 8.310 nan 0.000 0.618 531 I N 1.773 122.352 120.570 0.015 0.000 2.439 531 I HA 0.696 4.863 4.170 -0.006 0.000 0.285 531 I C -0.141 175.980 176.117 0.007 0.000 1.021 531 I CA -0.130 61.177 61.300 0.013 0.000 1.091 531 I CB 1.377 39.387 38.000 0.015 0.000 1.242 531 I HN 0.197 nan 8.210 nan 0.000 0.439 532 T N 5.527 120.084 114.554 0.004 0.000 2.881 532 T HA 0.513 4.860 4.350 -0.006 0.000 0.278 532 T C -1.953 172.746 174.700 -0.002 0.000 0.982 532 T CA -2.102 59.998 62.100 0.001 0.000 0.989 532 T CB 0.541 69.409 68.868 -0.000 0.000 1.058 532 T HN 0.432 nan 8.240 nan 0.000 0.529 533 P HA -0.014 nan 4.420 nan 0.000 0.236 533 P C 0.895 178.189 177.300 -0.010 0.000 1.172 533 P CA 0.495 63.592 63.100 -0.006 0.000 0.759 533 P CB 0.396 32.093 31.700 -0.006 0.000 0.843 534 E N -0.516 119.679 120.200 -0.010 0.000 2.122 534 E HA -0.084 4.263 4.350 -0.006 0.000 0.190 534 E C 1.161 177.751 176.600 -0.017 0.000 0.977 534 E CA 0.925 57.317 56.400 -0.014 0.000 0.820 534 E CB -0.734 28.959 29.700 -0.012 0.000 0.770 534 E HN 0.389 nan 8.360 nan 0.000 0.462 535 D N 1.461 121.854 120.400 -0.012 0.000 2.347 535 D HA -0.050 4.586 4.640 -0.006 0.000 0.215 535 D C 0.605 176.896 176.300 -0.014 0.000 0.976 535 D CA 0.701 54.694 54.000 -0.012 0.000 0.884 535 D CB -0.311 40.488 40.800 -0.001 0.000 0.915 535 D HN 0.325 nan 8.370 nan 0.000 0.526 536 E N 1.030 121.221 120.200 -0.015 0.000 2.757 536 E HA 0.048 4.395 4.350 -0.006 0.000 0.238 536 E C -0.157 176.425 176.600 -0.030 0.000 1.057 536 E CA 0.112 56.501 56.400 -0.019 0.000 0.952 536 E CB -0.868 nan 29.700 nan 0.000 0.934 536 E HN 0.287 nan 8.360 nan 0.000 0.518 537 C N 6.505 125.788 119.300 -0.029 0.000 2.316 537 C HA 0.680 5.136 4.460 -0.006 0.000 0.324 537 C C -2.263 172.701 174.990 -0.044 0.000 1.226 537 C CA -1.949 57.042 59.018 -0.044 0.000 1.450 537 C CB 0.233 27.951 27.740 -0.036 0.000 2.123 537 C HN 0.849 nan 8.230 nan 0.000 0.454 538 P HA 0.363 nan 4.420 nan 0.000 0.272 538 P C 0.211 177.482 177.300 -0.048 0.000 1.248 538 P CA 0.172 63.237 63.100 -0.059 0.000 0.799 538 P CB 0.461 32.105 31.700 -0.093 0.000 0.997 539 G N -1.941 106.848 108.800 -0.020 0.000 2.601 539 G HA2 0.495 4.451 3.960 -0.006 0.000 0.317 539 G HA3 0.495 4.451 3.960 -0.006 0.000 0.317 539 G C 0.394 175.316 174.900 0.036 0.000 1.246 539 G CA -0.416 44.690 45.100 0.009 0.000 1.012 539 G HN 0.845 nan 8.290 nan 0.000 0.494 540 G N -1.364 107.482 108.800 0.077 0.000 2.175 540 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.244 540 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.244 540 G C 1.276 176.310 174.900 0.223 0.000 0.982 540 G CA 0.510 45.702 45.100 0.155 0.000 0.641 540 G HN 0.654 nan 8.290 nan 0.000 0.527 541 L N 0.206 121.497 121.223 0.113 0.000 1.990 541 L HA -0.181 4.156 4.340 -0.006 0.000 0.213 541 L C 2.991 179.978 176.870 0.194 0.000 1.072 541 L CA 2.489 57.387 54.840 0.098 0.000 0.755 541 L CB -0.615 41.458 42.059 0.023 0.000 0.889 541 L HN 0.284 nan 8.230 nan 0.000 0.432 542 V N 0.596 120.615 119.914 0.175 0.000 2.233 542 V HA -0.355 3.762 4.120 -0.006 0.000 0.252 542 V C 2.598 178.784 176.094 0.153 0.000 1.063 542 V CA 2.416 64.825 62.300 0.182 0.000 1.032 542 V CB -0.799 31.159 31.823 0.226 0.000 0.645 542 V HN 0.627 nan 8.190 nan 0.000 0.446 543 E N -0.880 119.396 120.200 0.126 0.000 2.153 543 E HA -0.249 4.098 4.350 -0.006 0.000 0.194 543 E C 2.069 178.680 176.600 0.018 0.000 0.988 543 E CA 1.687 58.109 56.400 0.038 0.000 0.811 543 E CB -0.655 29.029 29.700 -0.026 0.000 0.746 543 E HN 0.718 nan 8.360 nan 0.000 0.466 544 Y N 1.318 121.684 120.300 0.110 0.000 2.220 544 Y HA -0.031 4.515 4.550 -0.007 0.000 0.291 544 Y C 2.582 178.649 175.900 0.278 0.000 1.129 544 Y CA 0.967 59.195 58.100 0.213 0.000 1.161 544 Y CB -0.260 38.328 38.460 0.213 0.000 0.997 544 Y HN -0.088 nan 8.280 nan 0.000 0.522 545 L N -0.459 121.001 121.223 0.395 0.000 2.079 545 L HA -0.272 4.064 4.340 -0.006 0.000 0.210 545 L C 2.068 179.023 176.870 0.142 0.000 1.081 545 L CA 1.375 56.392 54.840 0.295 0.000 0.752 545 L CB -0.587 41.610 42.059 0.229 0.000 0.896 545 L HN 0.303 nan 8.230 nan 0.000 0.433 546 I N -0.536 120.082 120.570 0.078 0.000 2.353 546 I HA -0.223 3.943 4.170 -0.006 0.000 0.248 546 I C 2.804 178.921 176.117 -0.001 0.000 1.119 546 I CA 0.905 62.200 61.300 -0.009 0.000 1.417 546 I CB -0.513 37.463 38.000 -0.040 0.000 1.078 546 I HN 0.179 nan 8.210 nan 0.000 0.421 547 A N 0.978 123.812 122.820 0.022 0.000 1.845 547 A HA -0.167 4.150 4.320 -0.006 0.000 0.215 547 A C 2.442 180.032 177.584 0.009 0.000 1.195 547 A CA 1.940 53.986 52.037 0.015 0.000 0.616 547 A CB -1.114 17.881 19.000 -0.009 0.000 0.832 547 A HN 0.204 nan 8.150 nan 0.000 0.443 548 V N 0.272 120.199 119.914 0.022 0.000 2.380 548 V HA -0.283 3.834 4.120 -0.006 0.000 0.251 548 V C 2.804 178.827 176.094 -0.117 0.000 1.063 548 V CA 2.437 64.655 62.300 -0.137 0.000 1.055 548 V CB -0.969 30.773 31.823 -0.134 0.000 0.657 548 V HN 0.579 nan 8.190 nan 0.000 0.455 549 S N 0.432 116.106 115.700 -0.043 0.000 2.348 549 S HA -0.184 4.282 4.470 -0.006 0.000 0.221 549 S C 1.868 176.430 174.600 -0.062 0.000 1.033 549 S CA 1.541 59.716 58.200 -0.042 0.000 1.010 549 S CB -0.495 62.685 63.200 -0.033 0.000 0.891 549 S HN 0.637 nan 8.310 nan 0.000 0.442 550 N N 1.634 120.300 118.700 -0.056 0.000 2.223 550 N HA -0.090 4.647 4.740 -0.006 0.000 0.185 550 N C 1.072 176.513 175.510 -0.117 0.000 1.016 550 N CA 1.032 54.043 53.050 -0.065 0.000 0.863 550 N CB -0.498 37.975 38.487 -0.023 0.000 0.983 550 N HN 0.379 nan 8.380 nan 0.000 0.429 551 D N 0.884 121.212 120.400 -0.119 0.000 2.144 551 D HA -0.091 4.546 4.640 -0.006 0.000 0.200 551 D C 1.935 178.068 176.300 -0.277 0.000 0.978 551 D CA 0.694 54.584 54.000 -0.183 0.000 0.833 551 D CB -0.010 40.701 40.800 -0.149 0.000 0.961 551 D HN 0.210 nan 8.370 nan 0.000 0.470 552 Q N 0.024 119.702 119.800 -0.203 0.000 2.061 552 Q HA -0.092 4.244 4.340 -0.006 0.000 0.204 552 Q C 2.215 178.012 176.000 -0.338 0.000 0.984 552 Q CA 0.861 56.559 55.803 -0.174 0.000 0.846 552 Q CB -0.426 28.322 28.738 0.017 0.000 0.902 552 Q HN 0.336 nan 8.270 nan 0.000 0.421 553 M N 0.754 120.206 119.600 -0.246 0.000 2.117 553 M HA -0.119 4.357 4.480 -0.006 0.000 0.262 553 M C 1.959 177.999 176.300 -0.432 0.000 1.065 553 M CA 1.476 56.621 55.300 -0.259 0.000 1.114 553 M CB -0.868 31.635 32.600 -0.161 0.000 1.361 553 M HN 0.166 nan 8.290 nan 0.000 0.408 554 K N 0.131 120.223 120.400 -0.514 0.000 2.002 554 K HA -0.083 4.233 4.320 -0.006 0.000 0.209 554 K C 2.148 177.961 176.600 -1.312 0.000 1.048 554 K CA 1.550 57.341 56.287 -0.826 0.000 0.930 554 K CB -0.344 31.715 32.500 -0.736 0.000 0.714 554 K HN 0.299 nan 8.250 nan 0.000 0.438 555 A N 1.666 123.798 122.820 -1.146 0.000 1.892 555 A HA -0.226 4.091 4.320 -0.006 0.000 0.218 555 A C 2.398 179.253 177.584 -1.215 0.000 1.188 555 A CA 2.200 53.442 52.037 -1.325 0.000 0.631 555 A CB -0.878 17.409 19.000 -1.188 0.000 0.822 555 A HN 0.385 nan 8.150 nan 0.000 0.447 556 A N -0.365 121.805 122.820 -1.084 0.000 1.940 556 A HA -0.210 4.107 4.320 -0.006 0.000 0.219 556 A C 1.786 179.190 177.584 -0.300 0.000 1.176 556 A CA 1.949 53.675 52.037 -0.519 0.000 0.631 556 A CB -0.553 18.299 19.000 -0.245 0.000 0.814 556 A HN 0.504 nan 8.150 nan 0.000 0.446 557 D N -1.455 118.704 120.400 -0.402 0.000 2.149 557 D HA -0.090 4.546 4.640 -0.006 0.000 0.201 557 D C 1.723 177.961 176.300 -0.103 0.000 0.972 557 D CA 1.046 54.904 54.000 -0.237 0.000 0.835 557 D CB -0.359 40.279 40.800 -0.271 0.000 0.966 557 D HN 0.739 nan 8.370 nan 0.000 0.476 558 Y N 1.332 121.442 120.300 -0.316 0.000 2.145 558 Y HA -0.194 4.353 4.550 -0.005 0.000 0.286 558 Y C 2.667 178.583 175.900 0.027 0.000 1.145 558 Y CA 0.491 58.437 58.100 -0.256 0.000 1.148 558 Y CB -0.104 37.866 38.460 -0.817 0.000 0.981 558 Y HN -0.069 nan 8.280 nan 0.000 0.507 559 A N 0.123 123.074 122.820 0.219 0.000 1.883 559 A HA -0.202 4.114 4.320 -0.006 0.000 0.217 559 A C 2.324 180.051 177.584 0.238 0.000 1.186 559 A CA 2.157 54.391 52.037 0.327 0.000 0.624 559 A CB -1.263 17.918 19.000 0.301 0.000 0.822 559 A HN 0.257 nan 8.150 nan 0.000 0.444 560 V N -0.189 119.813 119.914 0.147 0.000 2.343 560 V HA -0.253 3.864 4.120 -0.006 0.000 0.247 560 V C 3.034 179.212 176.094 0.139 0.000 1.051 560 V CA 1.995 64.368 62.300 0.122 0.000 1.036 560 V CB -1.355 30.508 31.823 0.067 0.000 0.654 560 V HN 0.641 nan 8.190 nan 0.000 0.451 561 A N 0.002 122.911 122.820 0.148 0.000 1.877 561 A HA -0.168 4.149 4.320 -0.006 0.000 0.216 561 A C 2.202 179.909 177.584 0.205 0.000 1.186 561 A CA 1.911 54.035 52.037 0.146 0.000 0.620 561 A CB -0.559 18.525 19.000 0.141 0.000 0.822 561 A HN 0.485 nan 8.150 nan 0.000 0.443 562 I N -0.494 120.258 120.570 0.302 0.000 2.163 562 I HA -0.273 3.894 4.170 -0.006 0.000 0.243 562 I C 2.886 179.252 176.117 0.414 0.000 1.085 562 I CA 1.598 63.164 61.300 0.443 0.000 1.347 562 I CB -0.325 37.979 38.000 0.506 0.000 1.044 562 I HN 0.465 nan 8.210 nan 0.000 0.408 563 S N 0.781 116.659 115.700 0.297 0.000 2.365 563 S HA -0.257 4.209 4.470 -0.006 0.000 0.221 563 S C 2.304 177.016 174.600 0.187 0.000 1.037 563 S CA 2.460 60.802 58.200 0.238 0.000 1.060 563 S CB -0.527 62.784 63.200 0.184 0.000 0.974 563 S HN 0.605 nan 8.310 nan 0.000 0.427 564 S N 0.939 116.720 115.700 0.135 0.000 2.419 564 S HA -0.110 4.356 4.470 -0.006 0.000 0.233 564 S C 1.884 176.512 174.600 0.047 0.000 1.016 564 S CA 1.440 59.690 58.200 0.082 0.000 0.974 564 S CB -0.517 62.718 63.200 0.059 0.000 0.786 564 S HN 0.681 nan 8.310 nan 0.000 0.492 565 K N 0.326 120.751 120.400 0.042 0.000 1.980 565 K HA -0.036 4.280 4.320 -0.006 0.000 0.208 565 K C 1.710 178.179 176.600 -0.218 0.000 1.043 565 K CA 1.351 57.561 56.287 -0.127 0.000 0.938 565 K CB -0.356 32.009 32.500 -0.225 0.000 0.724 565 K HN 0.460 nan 8.250 nan 0.000 0.438 566 Y N 0.194 120.531 120.300 0.060 0.000 2.516 566 Y HA 0.087 4.634 4.550 -0.006 0.000 0.291 566 Y C 2.215 178.152 175.900 0.062 0.000 1.131 566 Y CA 0.782 58.913 58.100 0.051 0.000 1.281 566 Y CB -0.310 38.187 38.460 0.062 0.000 1.013 566 Y HN 0.287 nan 8.280 nan 0.000 0.554 567 G N 1.174 110.085 108.800 0.186 0.000 2.421 567 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.216 567 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.216 567 G C 1.562 176.521 174.900 0.099 0.000 1.171 567 G CA 1.055 46.242 45.100 0.146 0.000 0.775 567 G HN 0.519 nan 8.290 nan 0.000 0.543 568 K N 0.248 120.682 120.400 0.057 0.000 2.574 568 K HA 0.219 4.536 4.320 -0.006 0.000 0.193 568 K C 1.737 178.352 176.600 0.026 0.000 1.035 568 K CA 0.523 56.829 56.287 0.032 0.000 0.982 568 K CB -0.181 32.321 32.500 0.004 0.000 0.795 568 K HN 0.333 nan 8.250 nan 0.000 0.491 569 L N 1.526 122.770 121.223 0.035 0.000 2.592 569 L HA 0.120 4.457 4.340 -0.006 0.000 0.227 569 L C 0.261 177.163 176.870 0.053 0.000 1.127 569 L CA -0.512 54.346 54.840 0.029 0.000 0.884 569 L CB 0.498 42.571 42.059 0.023 0.000 1.065 569 L HN 0.144 nan 8.230 nan 0.000 0.457 570 V N -5.607 114.358 119.914 0.086 0.000 3.158 570 V HA 0.592 4.709 4.120 -0.006 0.000 0.311 570 V C 0.311 176.494 176.094 0.148 0.000 1.181 570 V CA -0.998 61.375 62.300 0.123 0.000 1.054 570 V CB 1.303 33.220 31.823 0.157 0.000 1.085 570 V HN 0.086 nan 8.190 nan 0.000 0.446 571 S N 0.291 116.117 115.700 0.210 0.000 2.580 571 S HA 0.379 4.846 4.470 -0.006 0.000 0.266 571 S C 1.416 176.071 174.600 0.092 0.000 1.354 571 S CA 0.534 58.816 58.200 0.136 0.000 1.008 571 S CB 0.806 64.083 63.200 0.129 0.000 0.898 571 S HN 1.744 nan 8.310 nan 0.000 0.555 572 K N 1.179 121.598 120.400 0.031 0.000 2.020 572 K HA -0.078 4.238 4.320 -0.006 0.000 0.212 572 K C 2.292 178.880 176.600 -0.021 0.000 1.050 572 K CA 2.217 58.510 56.287 0.010 0.000 0.929 572 K CB -1.862 30.634 32.500 -0.006 0.000 0.714 572 K HN 0.680 nan 8.250 nan 0.000 0.443 573 V N -0.094 119.755 119.914 -0.107 0.000 2.324 573 V HA -0.296 3.820 4.120 -0.006 0.000 0.250 573 V C 2.465 178.461 176.094 -0.164 0.000 1.060 573 V CA 2.017 64.199 62.300 -0.197 0.000 1.042 573 V CB -0.829 30.775 31.823 -0.366 0.000 0.650 573 V HN 0.686 nan 8.190 nan 0.000 0.450 574 Y N 0.161 120.482 120.300 0.035 0.000 2.286 574 Y HA -0.151 4.396 4.550 -0.006 0.000 0.293 574 Y C 2.706 178.644 175.900 0.063 0.000 1.124 574 Y CA 1.369 59.499 58.100 0.050 0.000 1.178 574 Y CB -0.058 38.431 38.460 0.048 0.000 1.010 574 Y HN 0.289 nan 8.280 nan 0.000 0.536 575 E N 1.409 121.726 120.200 0.195 0.000 2.110 575 E HA -0.264 4.082 4.350 -0.006 0.000 0.193 575 E C 2.240 178.907 176.600 0.111 0.000 0.988 575 E CA 1.271 57.758 56.400 0.144 0.000 0.804 575 E CB -0.090 29.672 29.700 0.103 0.000 0.745 575 E HN 0.348 nan 8.360 nan 0.000 0.458 576 K N 0.410 120.854 120.400 0.073 0.000 2.032 576 K HA -0.252 4.065 4.320 -0.006 0.000 0.209 576 K C 2.159 178.779 176.600 0.034 0.000 1.048 576 K CA 1.889 58.198 56.287 0.037 0.000 0.927 576 K CB -0.100 32.401 32.500 0.003 0.000 0.712 576 K HN 0.230 nan 8.250 nan 0.000 0.441 577 Q N 0.487 120.323 119.800 0.060 0.000 2.050 577 Q HA -0.137 4.199 4.340 -0.006 0.000 0.202 577 Q C 2.300 178.377 176.000 0.127 0.000 0.980 577 Q CA 1.846 57.672 55.803 0.038 0.000 0.840 577 Q CB -0.171 28.660 28.738 0.156 0.000 0.898 577 Q HN 0.391 nan 8.270 nan 0.000 0.424 578 I N 0.348 121.049 120.570 0.218 0.000 2.163 578 I HA -0.307 3.860 4.170 -0.006 0.000 0.243 578 I C 2.240 178.477 176.117 0.200 0.000 1.085 578 I CA 1.348 62.800 61.300 0.252 0.000 1.347 578 I CB -0.473 37.660 38.000 0.223 0.000 1.044 578 I HN 0.244 nan 8.210 nan 0.000 0.408 579 T N 0.771 115.407 114.554 0.138 0.000 2.684 579 T HA -0.156 4.190 4.350 -0.006 0.000 0.267 579 T C 1.712 176.457 174.700 0.075 0.000 1.036 579 T CA 1.551 63.715 62.100 0.106 0.000 1.148 579 T CB -0.319 68.595 68.868 0.077 0.000 0.863 579 T HN 0.300 nan 8.240 nan 0.000 0.436 580 N N 0.522 119.233 118.700 0.019 0.000 2.142 580 N HA -0.084 4.653 4.740 -0.006 0.000 0.186 580 N C 1.779 177.285 175.510 -0.007 0.000 1.023 580 N CA 0.956 53.987 53.050 -0.032 0.000 0.852 580 N CB -0.560 37.857 38.487 -0.116 0.000 0.998 580 N HN 0.469 nan 8.380 nan 0.000 0.424 581 H N 1.106 120.204 119.070 0.047 0.000 2.265 581 H HA -0.042 4.511 4.556 -0.006 0.000 0.295 581 H C 2.312 177.657 175.328 0.029 0.000 1.084 581 H CA 1.027 57.095 56.048 0.033 0.000 1.261 581 H CB -0.535 29.255 29.762 0.046 0.000 1.360 581 H HN 0.154 nan 8.280 nan 0.000 0.487 582 L N 0.636 121.980 121.223 0.202 0.000 2.056 582 L HA -0.139 4.198 4.340 -0.006 0.000 0.207 582 L C 2.425 179.375 176.870 0.133 0.000 1.078 582 L CA 1.154 56.088 54.840 0.157 0.000 0.749 582 L CB -0.299 41.875 42.059 0.192 0.000 0.901 582 L HN 0.291 nan 8.230 nan 0.000 0.433 583 E N -0.055 120.211 120.200 0.110 0.000 2.274 583 E HA -0.119 4.227 4.350 -0.006 0.000 0.194 583 E C 2.116 178.753 176.600 0.062 0.000 0.996 583 E CA 0.809 57.262 56.400 0.087 0.000 0.840 583 E CB -0.189 29.551 29.700 0.067 0.000 0.772 583 E HN 0.557 nan 8.360 nan 0.000 0.491 584 G N 1.558 110.388 108.800 0.050 0.000 2.559 584 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.216 584 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.216 584 G C 1.687 176.579 174.900 -0.012 0.000 1.126 584 G CA 1.369 46.480 45.100 0.018 0.000 0.778 584 G HN 0.355 nan 8.290 nan 0.000 0.543 585 T N -1.670 112.882 114.554 -0.003 0.000 3.037 585 T HA 0.214 4.561 4.350 -0.006 0.000 0.251 585 T C 2.309 176.969 174.700 -0.066 0.000 1.079 585 T CA 0.007 62.045 62.100 -0.103 0.000 1.067 585 T CB -0.094 68.726 68.868 -0.080 0.000 0.948 585 T HN 0.163 nan 8.240 nan 0.000 0.496 586 L N 1.346 122.634 121.223 0.108 0.000 1.971 586 L HA -0.113 4.223 4.340 -0.006 0.000 0.215 586 L C 2.618 179.556 176.870 0.113 0.000 1.072 586 L CA 1.917 56.873 54.840 0.192 0.000 0.758 586 L CB -0.823 41.316 42.059 0.134 0.000 0.889 586 L HN 0.182 nan 8.230 nan 0.000 0.433 587 D N 0.303 120.727 120.400 0.040 0.000 2.158 587 D HA -0.166 4.470 4.640 -0.006 0.000 0.197 587 D C 2.117 178.414 176.300 -0.005 0.000 0.995 587 D CA 1.551 55.564 54.000 0.021 0.000 0.846 587 D CB -0.456 40.346 40.800 0.004 0.000 0.941 587 D HN 0.416 nan 8.370 nan 0.000 0.456 588 G N -0.683 108.067 108.800 -0.083 0.000 2.432 588 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.219 588 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.219 588 G C 1.511 176.312 174.900 -0.165 0.000 1.135 588 G CA 0.109 45.112 45.100 -0.162 0.000 0.767 588 G HN 0.256 nan 8.290 nan 0.000 0.550 589 F N 1.435 121.376 119.950 -0.015 0.000 2.146 589 F HA 0.057 4.581 4.527 -0.006 0.000 0.298 589 F C 3.055 178.837 175.800 -0.031 0.000 1.096 589 F CA 0.715 58.695 58.000 -0.032 0.000 1.275 589 F CB 0.020 38.991 39.000 -0.047 0.000 1.008 589 F HN 0.227 nan 8.300 nan 0.000 0.480 590 A N -0.390 122.522 122.820 0.153 0.000 1.933 590 A HA -0.232 4.085 4.320 -0.006 0.000 0.218 590 A C 2.124 179.743 177.584 0.057 0.000 1.175 590 A CA 1.817 53.905 52.037 0.084 0.000 0.628 590 A CB -0.742 18.295 19.000 0.063 0.000 0.814 590 A HN 0.434 nan 8.150 nan 0.000 0.444 591 E N -0.169 120.054 120.200 0.038 0.000 2.072 591 E HA -0.117 4.229 4.350 -0.006 0.000 0.191 591 E C 1.914 178.535 176.600 0.036 0.000 0.985 591 E CA 1.374 57.789 56.400 0.025 0.000 0.801 591 E CB -0.066 29.635 29.700 0.002 0.000 0.750 591 E HN 0.376 nan 8.360 nan 0.000 0.452 592 V N 1.254 121.193 119.914 0.042 0.000 2.358 592 V HA -0.249 3.867 4.120 -0.006 0.000 0.246 592 V C 2.471 178.597 176.094 0.052 0.000 1.047 592 V CA 1.711 64.044 62.300 0.055 0.000 1.035 592 V CB -0.805 31.054 31.823 0.060 0.000 0.658 592 V HN 0.360 nan 8.190 nan 0.000 0.452 593 A N -0.681 122.170 122.820 0.052 0.000 1.883 593 A HA -0.260 4.056 4.320 -0.006 0.000 0.217 593 A C 2.195 179.811 177.584 0.053 0.000 1.186 593 A CA 1.714 53.775 52.037 0.039 0.000 0.624 593 A CB -0.525 18.496 19.000 0.035 0.000 0.822 593 A HN 0.501 nan 8.150 nan 0.000 0.444 594 Q N -0.843 118.990 119.800 0.055 0.000 2.170 594 Q HA -0.179 4.158 4.340 -0.006 0.000 0.203 594 Q C 2.330 178.369 176.000 0.065 0.000 0.976 594 Q CA 1.419 57.257 55.803 0.059 0.000 0.858 594 Q CB -1.254 27.510 28.738 0.043 0.000 0.907 594 Q HN 0.767 nan 8.270 nan 0.000 0.433 595 C N 0.771 120.108 119.300 0.062 0.000 2.432 595 C HA -0.132 4.325 4.460 -0.006 0.000 0.277 595 C C 3.059 178.103 174.990 0.090 0.000 1.249 595 C CA 1.605 60.664 59.018 0.068 0.000 1.725 595 C CB -0.917 26.865 27.740 0.069 0.000 2.028 595 C HN 0.695 nan 8.230 nan 0.000 0.477 596 S N 0.262 116.020 115.700 0.095 0.000 2.387 596 S HA -0.100 4.366 4.470 -0.006 0.000 0.226 596 S C 1.835 176.506 174.600 0.119 0.000 1.026 596 S CA 1.656 59.926 58.200 0.117 0.000 0.972 596 S CB -0.670 62.590 63.200 0.100 0.000 0.814 596 S HN 0.655 nan 8.310 nan 0.000 0.477 597 S N 2.514 118.282 115.700 0.114 0.000 2.348 597 S HA 0.082 4.549 4.470 -0.006 0.000 0.221 597 S C 1.826 176.578 174.600 0.255 0.000 1.033 597 S CA 1.483 59.796 58.200 0.188 0.000 1.010 597 S CB -0.632 62.694 63.200 0.210 0.000 0.891 597 S HN 0.457 nan 8.310 nan 0.000 0.442 598 L N 0.884 122.201 121.223 0.157 0.000 2.201 598 L HA -0.007 4.330 4.340 -0.006 0.000 0.212 598 L C 2.651 179.586 176.870 0.109 0.000 1.105 598 L CA 0.927 55.834 54.840 0.111 0.000 0.775 598 L CB -0.977 41.114 42.059 0.053 0.000 0.913 598 L HN 0.413 nan 8.230 nan 0.000 0.440 599 G N 0.036 108.908 108.800 0.119 0.000 2.408 599 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.217 599 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.217 599 G C 1.638 176.616 174.900 0.130 0.000 1.150 599 G CA 0.192 45.360 45.100 0.113 0.000 0.776 599 G HN 0.195 nan 8.290 nan 0.000 0.542 600 L N 0.178 121.501 121.223 0.167 0.000 2.012 600 L HA -0.065 4.272 4.340 -0.006 0.000 0.210 600 L C 2.880 179.849 176.870 0.165 0.000 1.073 600 L CA 1.210 56.156 54.840 0.177 0.000 0.748 600 L CB -0.223 41.971 42.059 0.224 0.000 0.891 600 L HN 0.225 nan 8.230 nan 0.000 0.431 601 I N -0.759 119.946 120.570 0.225 0.000 2.208 601 I HA -0.331 3.835 4.170 -0.006 0.000 0.245 601 I C 2.380 178.607 176.117 0.182 0.000 1.097 601 I CA 1.755 63.162 61.300 0.179 0.000 1.363 601 I CB -0.542 37.513 38.000 0.092 0.000 1.051 601 I HN 0.298 nan 8.210 nan 0.000 0.413 602 T N 1.424 116.048 114.554 0.117 0.000 2.759 602 T HA -0.137 4.210 4.350 -0.006 0.000 0.269 602 T C 1.944 176.709 174.700 0.109 0.000 1.042 602 T CA 1.189 63.350 62.100 0.101 0.000 1.140 602 T CB -0.243 68.662 68.868 0.062 0.000 0.864 602 T HN 0.243 nan 8.240 nan 0.000 0.455 603 L N 0.099 121.369 121.223 0.078 0.000 1.994 603 L HA -0.097 4.239 4.340 -0.006 0.000 0.208 603 L C 2.727 179.585 176.870 -0.020 0.000 1.071 603 L CA 1.495 56.370 54.840 0.058 0.000 0.745 603 L CB -0.601 41.498 42.059 0.067 0.000 0.892 603 L HN 0.314 nan 8.230 nan 0.000 0.431 604 M N -0.818 118.644 119.600 -0.229 0.000 2.088 604 M HA -0.277 4.199 4.480 -0.006 0.000 0.256 604 M C 2.127 178.258 176.300 -0.281 0.000 1.071 604 M CA 2.101 57.046 55.300 -0.592 0.000 1.097 604 M CB -0.498 31.670 32.600 -0.720 0.000 1.315 604 M HN 0.071 nan 8.290 nan 0.000 0.406 605 F N -0.124 119.791 119.950 -0.060 0.000 2.699 605 F HA -0.118 4.412 4.527 0.004 0.000 0.298 605 F C 1.899 177.741 175.800 0.070 0.000 1.154 605 F CA 0.921 58.936 58.000 0.025 0.000 1.457 605 F CB -0.463 38.515 39.000 -0.037 0.000 1.106 605 F HN 0.210 nan 8.300 nan 0.000 0.585 606 D N 0.049 120.565 120.400 0.193 0.000 2.269 606 D HA -0.139 4.498 4.640 -0.006 0.000 0.208 606 D C 1.391 177.790 176.300 0.165 0.000 0.963 606 D CA 1.039 55.152 54.000 0.190 0.000 0.864 606 D CB -0.081 40.835 40.800 0.194 0.000 0.936 606 D HN 0.062 nan 8.370 nan 0.000 0.505 607 D N -0.473 120.017 120.400 0.151 0.000 2.349 607 D HA 0.033 4.669 4.640 -0.006 0.000 0.224 607 D C 0.877 177.256 176.300 0.131 0.000 1.029 607 D CA 0.266 54.349 54.000 0.139 0.000 0.879 607 D CB 0.359 41.266 40.800 0.179 0.000 0.906 607 D HN 0.359 nan 8.370 nan 0.000 0.528 608 L N -0.042 121.287 121.223 0.176 0.000 3.066 608 L HA 0.292 4.629 4.340 -0.006 0.000 0.265 608 L C 1.797 178.853 176.870 0.311 0.000 1.232 608 L CA -0.181 54.802 54.840 0.238 0.000 1.031 608 L CB 0.510 42.770 42.059 0.335 0.000 1.379 608 L HN -0.228 nan 8.230 nan 0.000 0.563 609 R N 0.687 121.313 120.500 0.210 0.000 2.066 609 R HA -0.164 4.172 4.340 -0.006 0.000 0.232 609 R C 2.141 178.541 176.300 0.167 0.000 1.131 609 R CA 1.432 57.647 56.100 0.191 0.000 0.955 609 R CB -0.052 30.312 30.300 0.107 0.000 0.851 609 R HN 0.209 nan 8.270 nan 0.000 0.432 610 K N 0.680 121.143 120.400 0.104 0.000 1.991 610 K HA -0.108 4.208 4.320 -0.006 0.000 0.212 610 K C -0.805 175.831 176.600 0.060 0.000 1.049 610 K CA 1.554 57.883 56.287 0.069 0.000 0.932 610 K CB -0.727 31.797 32.500 0.039 0.000 0.717 610 K HN 0.088 nan 8.250 nan 0.000 0.441 611 P HA -0.185 nan 4.420 nan 0.000 0.217 611 P C 1.031 178.302 177.300 -0.049 0.000 1.150 611 P CA 1.487 64.578 63.100 -0.015 0.000 0.832 611 P CB -0.166 31.505 31.700 -0.049 0.000 0.787 612 Y N 1.264 121.605 120.300 0.068 0.000 2.293 612 Y HA -0.158 4.393 4.550 0.002 0.000 0.291 612 Y C 2.837 178.750 175.900 0.022 0.000 1.137 612 Y CA 1.405 59.532 58.100 0.045 0.000 1.202 612 Y CB -0.611 37.911 38.460 0.103 0.000 0.990 612 Y HN 0.114 nan 8.280 nan 0.000 0.537 613 Q N 0.135 120.052 119.800 0.195 0.000 2.472 613 Q HA -0.109 4.228 4.340 -0.006 0.000 0.208 613 Q C 0.722 176.574 176.000 -0.247 0.000 0.958 613 Q CA 1.151 57.034 55.803 0.134 0.000 0.932 613 Q CB -0.112 28.733 28.738 0.178 0.000 1.007 613 Q HN 0.507 nan 8.270 nan 0.000 0.508 614 E N 0.412 120.522 120.200 -0.149 0.000 2.481 614 E HA 0.144 4.490 4.350 -0.006 0.000 0.198 614 E C -0.107 176.368 176.600 -0.209 0.000 1.027 614 E CA -0.413 55.886 56.400 -0.168 0.000 0.900 614 E CB 0.548 30.215 29.700 -0.054 0.000 0.993 614 E HN 0.297 nan 8.360 nan 0.000 0.482 615 I N 1.141 121.481 120.570 -0.383 0.000 2.710 615 I HA -0.118 4.049 4.170 -0.006 0.000 0.286 615 I C 0.730 176.342 176.117 -0.841 0.000 1.181 615 I CA 1.105 61.818 61.300 -0.980 0.000 1.430 615 I CB -0.662 36.506 38.000 -1.387 0.000 1.367 615 I HN 0.338 nan 8.210 nan 0.000 0.577 616 F N 1.144 120.484 119.950 -1.016 0.000 2.748 616 F HA -0.297 4.231 4.527 0.001 0.000 0.370 616 F C 1.254 177.123 175.800 0.115 0.000 0.620 616 F CA 0.595 58.407 58.000 -0.312 0.000 1.233 616 F CB -1.392 37.643 39.000 0.058 0.000 1.708 616 F HN 0.604 nan 8.300 nan 0.000 0.298 617 S N 0.684 116.436 115.700 0.086 0.000 2.661 617 S HA 0.675 5.142 4.470 -0.006 0.000 0.265 617 S C 1.255 175.955 174.600 0.167 0.000 1.225 617 S CA -0.177 57.849 58.200 -0.289 0.000 0.986 617 S CB 1.552 64.596 63.200 -0.260 0.000 1.008 617 S HN 0.349 nan 8.310 nan 0.000 0.565 618 K N 0.242 120.688 120.400 0.076 0.000 2.032 618 K HA -0.079 4.238 4.320 -0.006 0.000 0.209 618 K C 2.137 178.894 176.600 0.262 0.000 1.048 618 K CA 2.410 58.824 56.287 0.211 0.000 0.927 618 K CB -2.160 30.384 32.500 0.074 0.000 0.712 618 K HN 0.759 nan 8.250 nan 0.000 0.441 619 T N -1.022 113.628 114.554 0.160 0.000 3.051 619 T HA -0.062 4.285 4.350 -0.006 0.000 0.269 619 T C 1.428 176.220 174.700 0.153 0.000 1.127 619 T CA 0.809 62.985 62.100 0.127 0.000 1.107 619 T CB -0.298 68.613 68.868 0.071 0.000 0.898 619 T HN 0.711 nan 8.240 nan 0.000 0.517 620 W N 0.721 122.045 121.300 0.041 0.000 2.518 620 W HA 0.030 4.682 4.660 -0.013 0.000 0.273 620 W C 1.204 177.695 176.519 -0.047 0.000 1.247 620 W CA 0.002 57.323 57.345 -0.041 0.000 1.288 620 W CB -0.413 28.976 29.460 -0.118 0.000 1.107 620 W HN 0.235 nan 8.180 nan 0.000 0.586 621 Y N -0.181 119.984 120.300 -0.225 0.000 2.207 621 Y HA -0.225 4.321 4.550 -0.006 0.000 0.287 621 Y C 2.038 177.697 175.900 -0.402 0.000 1.156 621 Y CA 1.602 59.456 58.100 -0.411 0.000 1.182 621 Y CB -0.282 38.129 38.460 -0.082 0.000 0.979 621 Y HN -0.131 nan 8.280 nan 0.000 0.521 622 M N -0.664 118.867 119.600 -0.115 0.000 2.747 622 M HA 0.299 4.776 4.480 -0.006 0.000 0.402 622 M C 0.649 176.885 176.300 -0.107 0.000 1.238 622 M CA 0.005 55.238 55.300 -0.112 0.000 0.877 622 M CB -0.014 32.565 32.600 -0.036 0.000 1.424 622 M HN 0.086 nan 8.290 nan 0.000 0.511 623 G N 0.813 109.524 108.800 -0.148 0.000 2.509 623 G HA2 0.366 4.322 3.960 -0.006 0.000 0.269 623 G HA3 0.366 4.322 3.960 -0.006 0.000 0.269 623 G C 0.571 175.422 174.900 -0.083 0.000 1.416 623 G CA 0.107 45.161 45.100 -0.076 0.000 1.052 623 G HN 0.374 nan 8.290 nan 0.000 0.542 624 S N -1.614 114.064 115.700 -0.036 0.000 2.780 624 S HA 0.070 4.537 4.470 -0.006 0.000 0.248 624 S C 1.588 176.182 174.600 -0.009 0.000 1.036 624 S CA 0.056 58.236 58.200 -0.035 0.000 1.061 624 S CB 0.324 63.509 63.200 -0.026 0.000 1.037 624 S HN 0.580 nan 8.310 nan 0.000 0.584 625 Q N 2.575 122.393 119.800 0.030 0.000 1.998 625 Q HA -0.200 4.136 4.340 -0.006 0.000 0.209 625 Q C 2.324 178.345 176.000 0.036 0.000 1.002 625 Q CA 2.044 57.875 55.803 0.047 0.000 0.858 625 Q CB -1.249 27.566 28.738 0.128 0.000 0.932 625 Q HN 0.706 nan 8.270 nan 0.000 0.416 626 A N 1.033 123.888 122.820 0.058 0.000 1.948 626 A HA -0.277 4.039 4.320 -0.006 0.000 0.220 626 A C 2.175 179.740 177.584 -0.033 0.000 1.177 626 A CA 2.040 54.061 52.037 -0.027 0.000 0.636 626 A CB -0.590 18.218 19.000 -0.320 0.000 0.815 626 A HN 0.395 nan 8.150 nan 0.000 0.449 627 Q N -0.292 119.477 119.800 -0.052 0.000 2.119 627 Q HA -0.147 4.190 4.340 -0.006 0.000 0.201 627 Q C 2.120 178.122 176.000 0.003 0.000 0.972 627 Q CA 2.012 57.794 55.803 -0.036 0.000 0.847 627 Q CB -0.374 28.335 28.738 -0.048 0.000 0.903 627 Q HN 0.766 nan 8.270 nan 0.000 0.433 628 Q N -0.296 119.508 119.800 0.007 0.000 2.020 628 Q HA -0.153 4.184 4.340 -0.006 0.000 0.202 628 Q C 2.150 178.169 176.000 0.032 0.000 0.982 628 Q CA 1.700 57.511 55.803 0.013 0.000 0.838 628 Q CB -0.204 28.539 28.738 0.007 0.000 0.899 628 Q HN 0.448 nan 8.270 nan 0.000 0.423 629 I N 0.662 121.263 120.570 0.051 0.000 2.163 629 I HA -0.327 3.840 4.170 -0.006 0.000 0.243 629 I C 2.466 178.649 176.117 0.110 0.000 1.085 629 I CA 1.126 62.475 61.300 0.083 0.000 1.347 629 I CB -0.452 37.623 38.000 0.125 0.000 1.044 629 I HN 0.192 nan 8.210 nan 0.000 0.408 630 A N 0.385 123.301 122.820 0.160 0.000 1.908 630 A HA -0.259 4.058 4.320 -0.006 0.000 0.218 630 A C 1.974 179.571 177.584 0.022 0.000 1.181 630 A CA 2.202 54.293 52.037 0.089 0.000 0.627 630 A CB -0.645 18.395 19.000 0.067 0.000 0.818 630 A HN 0.369 nan 8.150 nan 0.000 0.445 631 D N -0.688 119.725 120.400 0.021 0.000 2.117 631 D HA -0.089 4.548 4.640 -0.006 0.000 0.197 631 D C 2.054 178.368 176.300 0.022 0.000 0.987 631 D CA 1.850 55.856 54.000 0.009 0.000 0.829 631 D CB -0.693 40.107 40.800 0.000 0.000 0.961 631 D HN 0.397 nan 8.370 nan 0.000 0.460 632 T N 1.214 115.792 114.554 0.039 0.000 2.708 632 T HA -0.069 4.277 4.350 -0.006 0.000 0.266 632 T C 2.228 177.026 174.700 0.163 0.000 1.037 632 T CA 0.556 62.702 62.100 0.076 0.000 1.146 632 T CB -0.281 68.643 68.868 0.093 0.000 0.865 632 T HN 0.109 nan 8.240 nan 0.000 0.435 633 L N 0.803 122.086 121.223 0.100 0.000 2.017 633 L HA -0.134 4.202 4.340 -0.006 0.000 0.208 633 L C 2.577 179.541 176.870 0.157 0.000 1.073 633 L CA 1.640 56.549 54.840 0.115 0.000 0.745 633 L CB -0.601 41.468 42.059 0.016 0.000 0.894 633 L HN 0.292 nan 8.230 nan 0.000 0.432 634 D N 0.019 120.463 120.400 0.073 0.000 2.133 634 D HA -0.228 4.408 4.640 -0.006 0.000 0.195 634 D C 1.979 178.326 176.300 0.078 0.000 0.997 634 D CA 1.475 55.511 54.000 0.059 0.000 0.840 634 D CB 0.154 40.958 40.800 0.007 0.000 0.947 634 D HN 0.336 nan 8.370 nan 0.000 0.452 635 E N -1.067 119.161 120.200 0.047 0.000 2.031 635 E HA -0.211 4.135 4.350 -0.006 0.000 0.193 635 E C 2.201 178.815 176.600 0.023 0.000 0.994 635 E CA 1.048 57.438 56.400 -0.017 0.000 0.800 635 E CB -0.354 29.271 29.700 -0.125 0.000 0.752 635 E HN 0.479 nan 8.360 nan 0.000 0.447 636 Y N 1.201 121.536 120.300 0.059 0.000 2.053 636 Y HA -0.256 4.291 4.550 -0.004 0.000 0.277 636 Y C 2.407 178.391 175.900 0.141 0.000 1.159 636 Y CA 1.252 59.409 58.100 0.096 0.000 1.125 636 Y CB -0.371 38.155 38.460 0.110 0.000 0.969 636 Y HN -0.001 nan 8.280 nan 0.000 0.492 637 L N -0.562 120.880 121.223 0.366 0.000 2.127 637 L HA -0.270 4.066 4.340 -0.006 0.000 0.211 637 L C 2.285 179.290 176.870 0.226 0.000 1.089 637 L CA 1.016 56.069 54.840 0.355 0.000 0.757 637 L CB -0.677 41.605 42.059 0.371 0.000 0.899 637 L HN 0.342 nan 8.230 nan 0.000 0.434 638 L N -0.493 120.816 121.223 0.144 0.000 2.046 638 L HA -0.232 4.104 4.340 -0.006 0.000 0.208 638 L C 2.245 179.145 176.870 0.050 0.000 1.077 638 L CA 1.238 56.121 54.840 0.072 0.000 0.747 638 L CB -0.483 41.599 42.059 0.038 0.000 0.896 638 L HN 0.312 nan 8.230 nan 0.000 0.432 639 D N -0.085 120.354 120.400 0.066 0.000 2.103 639 D HA -0.087 4.549 4.640 -0.006 0.000 0.199 639 D C 2.278 178.609 176.300 0.051 0.000 0.978 639 D CA 1.113 55.139 54.000 0.043 0.000 0.829 639 D CB 0.007 40.832 40.800 0.041 0.000 0.981 639 D HN 0.271 nan 8.370 nan 0.000 0.464 640 I N 1.073 121.714 120.570 0.118 0.000 2.113 640 I HA -0.247 3.920 4.170 -0.006 0.000 0.238 640 I C 2.485 178.618 176.117 0.026 0.000 1.070 640 I CA 0.989 62.350 61.300 0.101 0.000 1.332 640 I CB -0.262 37.860 38.000 0.203 0.000 1.044 640 I HN -0.068 nan 8.210 nan 0.000 0.402 641 K N 1.063 121.474 120.400 0.019 0.000 2.077 641 K HA -0.226 4.090 4.320 -0.006 0.000 0.213 641 K C -0.558 175.845 176.600 -0.329 0.000 1.051 641 K CA 2.219 58.275 56.287 -0.385 0.000 0.929 641 K CB -0.950 31.285 32.500 -0.442 0.000 0.715 641 K HN 0.227 nan 8.250 nan 0.000 0.451 642 P HA -0.110 nan 4.420 nan 0.000 0.219 642 P C 0.103 177.343 177.300 -0.100 0.000 1.150 642 P CA 1.220 64.243 63.100 -0.128 0.000 0.814 642 P CB 0.086 31.738 31.700 -0.080 0.000 0.787 643 Q N -1.325 118.426 119.800 -0.081 0.000 2.212 643 Q HA 0.307 4.643 4.340 -0.006 0.000 0.213 643 Q C 0.321 176.284 176.000 -0.062 0.000 0.874 643 Q CA -0.022 55.742 55.803 -0.066 0.000 0.965 643 Q CB 0.079 28.781 28.738 -0.059 0.000 1.074 643 Q HN 0.282 nan 8.270 nan 0.000 0.473 644 M N 1.327 120.883 119.600 -0.073 0.000 2.393 644 M HA 0.280 4.757 4.480 -0.006 0.000 0.299 644 M C -1.060 175.226 176.300 -0.023 0.000 1.103 644 M CA -0.815 54.457 55.300 -0.047 0.000 0.910 644 M CB 1.959 34.538 32.600 -0.037 0.000 1.659 644 M HN 0.052 nan 8.290 nan 0.000 0.445 645 N N 1.457 120.151 118.700 -0.009 0.000 2.151 645 N HA -0.133 4.603 4.740 -0.006 0.000 0.265 645 N C 0.964 176.503 175.510 0.049 0.000 1.254 645 N CA 1.138 54.190 53.050 0.003 0.000 0.823 645 N CB 0.823 39.305 38.487 -0.009 0.000 1.061 645 N HN 0.705 nan 8.380 nan 0.000 0.472 646 S N 2.072 117.795 115.700 0.038 0.000 2.383 646 S HA -0.129 4.338 4.470 -0.006 0.000 0.227 646 S C 1.652 176.332 174.600 0.133 0.000 1.026 646 S CA 1.230 59.479 58.200 0.081 0.000 0.981 646 S CB -0.334 62.889 63.200 0.038 0.000 0.818 646 S HN 0.386 nan 8.310 nan 0.000 0.472 647 V N 2.288 122.251 119.914 0.081 0.000 2.358 647 V HA -0.058 4.058 4.120 -0.006 0.000 0.246 647 V C 3.241 179.393 176.094 0.096 0.000 1.047 647 V CA 1.789 64.135 62.300 0.076 0.000 1.035 647 V CB -1.341 30.503 31.823 0.036 0.000 0.658 647 V HN 0.696 nan 8.190 nan 0.000 0.452 648 L N -1.472 119.808 121.223 0.096 0.000 2.201 648 L HA 0.014 4.350 4.340 -0.006 0.000 0.212 648 L C 2.328 179.302 176.870 0.174 0.000 1.105 648 L CA 2.315 57.216 54.840 0.101 0.000 0.775 648 L CB -1.618 40.476 42.059 0.058 0.000 0.913 648 L HN 0.404 nan 8.230 nan 0.000 0.440 649 F N -0.087 119.908 119.950 0.074 0.000 2.171 649 F HA -0.098 4.424 4.527 -0.009 0.000 0.300 649 F C 2.305 178.212 175.800 0.179 0.000 1.090 649 F CA 1.982 60.071 58.000 0.147 0.000 1.293 649 F CB -0.164 38.897 39.000 0.101 0.000 1.013 649 F HN 0.017 nan 8.300 nan 0.000 0.486 650 V N 0.544 120.522 119.914 0.107 0.000 2.261 650 V HA -0.350 3.767 4.120 -0.006 0.000 0.246 650 V C 2.197 178.254 176.094 -0.061 0.000 1.047 650 V CA 2.263 64.564 62.300 0.000 0.000 1.015 650 V CB -1.044 30.814 31.823 0.059 0.000 0.642 650 V HN 0.456 nan 8.190 nan 0.000 0.446 651 N N -0.171 118.531 118.700 0.003 0.000 2.166 651 N HA -0.219 4.518 4.740 -0.006 0.000 0.186 651 N C 1.687 177.182 175.510 -0.024 0.000 1.019 651 N CA 1.610 54.657 53.050 -0.004 0.000 0.856 651 N CB -0.308 38.201 38.487 0.036 0.000 0.993 651 N HN 0.428 nan 8.380 nan 0.000 0.426 652 F N 0.444 120.293 119.950 -0.169 0.000 2.084 652 F HA -0.005 4.517 4.527 -0.008 0.000 0.296 652 F C 2.001 177.621 175.800 -0.300 0.000 1.111 652 F CA 0.925 58.808 58.000 -0.196 0.000 1.224 652 F CB -0.644 38.256 39.000 -0.167 0.000 0.991 652 F HN 0.105 nan 8.300 nan 0.000 0.471 653 I N 0.820 121.052 120.570 -0.562 0.000 2.454 653 I HA -0.232 3.934 4.170 -0.006 0.000 0.254 653 I C 1.963 177.775 176.117 -0.508 0.000 1.156 653 I CA 1.596 62.500 61.300 -0.659 0.000 1.433 653 I CB -0.811 36.781 38.000 -0.681 0.000 1.082 653 I HN 0.235 nan 8.210 nan 0.000 0.432 654 D N 0.154 120.340 120.400 -0.357 0.000 2.117 654 D HA -0.185 4.452 4.640 -0.006 0.000 0.198 654 D C 1.810 177.929 176.300 -0.301 0.000 0.982 654 D CA 1.313 55.151 54.000 -0.270 0.000 0.828 654 D CB -0.178 40.529 40.800 -0.155 0.000 0.967 654 D HN 0.313 nan 8.370 nan 0.000 0.464 655 N N -0.333 118.179 118.700 -0.313 0.000 2.409 655 N HA -0.064 4.673 4.740 -0.006 0.000 0.179 655 N C 1.864 177.153 175.510 -0.368 0.000 1.032 655 N CA 0.294 53.167 53.050 -0.295 0.000 0.898 655 N CB 0.206 38.559 38.487 -0.223 0.000 0.971 655 N HN 0.155 nan 8.380 nan 0.000 0.441 656 V N 1.695 121.318 119.914 -0.486 0.000 2.323 656 V HA -0.107 4.009 4.120 -0.006 0.000 0.244 656 V C 2.268 178.158 176.094 -0.340 0.000 1.041 656 V CA 1.051 63.138 62.300 -0.355 0.000 1.025 656 V CB -0.264 31.282 31.823 -0.462 0.000 0.656 656 V HN 0.172 nan 8.190 nan 0.000 0.451 657 I N 0.802 120.986 120.570 -0.643 0.000 2.226 657 I HA -0.154 4.013 4.170 -0.006 0.000 0.245 657 I C 2.590 178.425 176.117 -0.471 0.000 1.100 657 I CA 1.704 62.519 61.300 -0.809 0.000 1.374 657 I CB -0.943 36.547 38.000 -0.850 0.000 1.057 657 I HN 0.413 nan 8.210 nan 0.000 0.413 658 G N 0.156 108.728 108.800 -0.380 0.000 2.432 658 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.219 658 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.219 658 G C 1.604 176.309 174.900 -0.325 0.000 1.135 658 G CA 0.465 45.383 45.100 -0.302 0.000 0.767 658 G HN 0.256 nan 8.290 nan 0.000 0.550 659 E N 0.267 120.226 120.200 -0.400 0.000 2.158 659 E HA -0.040 4.307 4.350 -0.006 0.000 0.191 659 E C 2.787 179.012 176.600 -0.626 0.000 0.982 659 E CA 0.812 56.840 56.400 -0.620 0.000 0.823 659 E CB -0.383 28.718 29.700 -0.999 0.000 0.766 659 E HN 0.316 nan 8.360 nan 0.000 0.468 660 T N 1.473 115.852 114.554 -0.292 0.000 2.746 660 T HA -0.078 4.269 4.350 -0.006 0.000 0.267 660 T C 2.074 176.677 174.700 -0.162 0.000 1.039 660 T CA 0.944 63.016 62.100 -0.046 0.000 1.142 660 T CB -0.068 68.756 68.868 -0.074 0.000 0.866 660 T HN 0.127 nan 8.240 nan 0.000 0.444 661 I N 0.478 120.887 120.570 -0.269 0.000 2.277 661 I HA -0.076 4.091 4.170 -0.006 0.000 0.243 661 I C 2.207 178.262 176.117 -0.103 0.000 1.094 661 I CA 0.689 61.864 61.300 -0.208 0.000 1.393 661 I CB -0.323 37.484 38.000 -0.321 0.000 1.078 661 I HN 0.140 nan 8.210 nan 0.000 0.417 662 I N 1.159 121.636 120.570 -0.156 0.000 2.208 662 I HA -0.272 3.894 4.170 -0.006 0.000 0.245 662 I C 2.492 178.579 176.117 -0.049 0.000 1.097 662 I CA 1.615 62.887 61.300 -0.045 0.000 1.363 662 I CB -1.199 36.749 38.000 -0.086 0.000 1.051 662 I HN 0.246 nan 8.210 nan 0.000 0.413 663 K N -0.113 120.134 120.400 -0.255 0.000 2.147 663 K HA -0.177 4.140 4.320 -0.006 0.000 0.205 663 K C 2.142 178.658 176.600 -0.139 0.000 1.049 663 K CA 1.174 57.200 56.287 -0.435 0.000 0.936 663 K CB -0.640 31.203 32.500 -1.094 0.000 0.722 663 K HN 0.240 nan 8.250 nan 0.000 0.446 664 F N 1.250 121.193 119.950 -0.012 0.000 2.060 664 F HA -0.186 4.335 4.527 -0.011 0.000 0.295 664 F C 1.917 177.729 175.800 0.020 0.000 1.120 664 F CA 0.972 59.057 58.000 0.142 0.000 1.205 664 F CB -0.175 38.892 39.000 0.111 0.000 0.986 664 F HN -0.142 nan 8.300 nan 0.000 0.470 665 L N 0.331 121.675 121.223 0.201 0.000 2.191 665 L HA -0.178 4.159 4.340 -0.006 0.000 0.212 665 L C 2.355 179.393 176.870 0.280 0.000 1.103 665 L CA 1.754 56.635 54.840 0.069 0.000 0.769 665 L CB -1.935 39.955 42.059 -0.283 0.000 0.908 665 L HN 0.196 nan 8.230 nan 0.000 0.438 666 T N -0.427 114.311 114.554 0.307 0.000 2.881 666 T HA -0.130 4.217 4.350 -0.006 0.000 0.270 666 T C 1.865 176.638 174.700 0.122 0.000 1.068 666 T CA 1.002 63.243 62.100 0.236 0.000 1.131 666 T CB -0.194 68.700 68.868 0.043 0.000 0.871 666 T HN 0.427 nan 8.240 nan 0.000 0.479 667 A N 1.129 124.041 122.820 0.154 0.000 2.234 667 A HA 0.062 4.379 4.320 -0.006 0.000 0.216 667 A C 2.051 179.892 177.584 0.429 0.000 1.167 667 A CA 0.758 52.963 52.037 0.281 0.000 0.698 667 A CB -0.871 18.169 19.000 0.067 0.000 0.779 667 A HN 0.526 nan 8.150 nan 0.000 0.475 668 L N 0.394 121.830 121.223 0.355 0.000 2.456 668 L HA -0.149 4.187 4.340 -0.006 0.000 0.224 668 L C 2.742 179.640 176.870 0.046 0.000 1.148 668 L CA 1.068 56.049 54.840 0.235 0.000 0.825 668 L CB -0.366 41.841 42.059 0.247 0.000 0.937 668 L HN 0.643 nan 8.230 nan 0.000 0.450 669 S N -0.460 115.189 115.700 -0.085 0.000 2.402 669 S HA -0.145 4.322 4.470 -0.006 0.000 0.229 669 S C 1.725 176.122 174.600 -0.339 0.000 1.021 669 S CA 0.758 58.801 58.200 -0.262 0.000 0.974 669 S CB -0.670 62.282 63.200 -0.413 0.000 0.800 669 S HN 0.376 nan 8.310 nan 0.000 0.484 670 F N 1.573 121.444 119.950 -0.131 0.000 2.365 670 F HA 0.163 4.688 4.527 -0.004 0.000 0.300 670 F C 1.386 176.965 175.800 -0.369 0.000 1.090 670 F CA 0.893 58.711 58.000 -0.304 0.000 1.408 670 F CB -0.634 38.027 39.000 -0.565 0.000 1.060 670 F HN 0.178 nan 8.300 nan 0.000 0.534 671 E N -0.488 119.634 120.200 -0.130 0.000 2.694 671 E HA -0.202 4.145 4.350 -0.006 0.000 0.272 671 E C -0.622 175.920 176.600 -0.098 0.000 1.040 671 E CA -0.103 56.214 56.400 -0.138 0.000 0.809 671 E CB -1.670 27.967 29.700 -0.105 0.000 1.389 671 E HN 0.402 nan 8.360 nan 0.000 0.413 672 H N 0.346 119.462 119.070 0.076 0.000 2.848 672 H HA 0.145 4.697 4.556 -0.006 0.000 0.317 672 H C 0.818 176.109 175.328 -0.062 0.000 1.046 672 H CA 0.488 56.592 56.048 0.092 0.000 1.470 672 H CB 0.720 30.631 29.762 0.248 0.000 1.483 672 H HN 0.179 nan 8.280 nan 0.000 0.548 673 S N 3.311 119.044 115.700 0.057 0.000 2.572 673 S HA 0.160 4.626 4.470 -0.006 0.000 0.279 673 S C 0.157 174.767 174.600 0.017 0.000 1.341 673 S CA -0.681 57.444 58.200 -0.125 0.000 1.043 673 S CB 0.200 63.363 63.200 -0.062 0.000 0.887 673 S HN 0.392 nan 8.310 nan 0.000 0.516 674 F N 1.713 121.567 119.950 -0.159 0.000 2.472 674 F HA 0.231 4.754 4.527 -0.007 0.000 0.364 674 F C 1.124 176.903 175.800 -0.034 0.000 1.090 674 F CA -0.707 57.101 58.000 -0.321 0.000 1.188 674 F CB 0.695 39.161 39.000 -0.890 0.000 1.105 674 F HN 0.296 nan 8.300 nan 0.000 0.536 675 K N 3.427 124.068 120.400 0.402 0.000 2.299 675 K HA 0.145 4.462 4.320 -0.006 0.000 0.268 675 K C -0.438 176.325 176.600 0.272 0.000 1.075 675 K CA -0.330 56.073 56.287 0.193 0.000 0.936 675 K CB 0.974 33.446 32.500 -0.048 0.000 1.228 675 K HN 0.445 nan 8.250 nan 0.000 0.454 676 N N 2.148 120.964 118.700 0.193 0.000 2.389 676 N HA -0.017 4.719 4.740 -0.006 0.000 0.260 676 N C -0.398 175.185 175.510 0.122 0.000 1.191 676 N CA -0.100 53.078 53.050 0.212 0.000 0.885 676 N CB 0.375 38.977 38.487 0.192 0.000 1.162 676 N HN 0.355 nan 8.380 nan 0.000 0.512 677 K N 1.044 121.492 120.400 0.079 0.000 2.402 677 K HA 0.019 4.336 4.320 -0.006 0.000 0.285 677 K C -0.276 176.352 176.600 0.047 0.000 1.054 677 K CA 0.148 56.462 56.287 0.043 0.000 1.001 677 K CB 0.052 32.560 32.500 0.015 0.000 0.946 677 K HN 0.202 nan 8.250 nan 0.000 0.473 678 N N 3.513 122.238 118.700 0.042 0.000 2.776 678 N HA -0.200 4.536 4.740 -0.006 0.000 0.249 678 N C -0.999 174.543 175.510 0.054 0.000 1.111 678 N CA 0.922 53.993 53.050 0.036 0.000 0.711 678 N CB -1.550 36.951 38.487 0.023 0.000 1.065 678 N HN 0.847 nan 8.380 nan 0.000 0.556 679 N N -0.936 117.811 118.700 0.079 0.000 2.716 679 N HA -0.229 4.507 4.740 -0.006 0.000 0.250 679 N C 1.204 176.793 175.510 0.131 0.000 1.033 679 N CA 1.650 54.763 53.050 0.106 0.000 0.727 679 N CB -0.620 37.905 38.487 0.063 0.000 0.950 679 N HN 0.786 nan 8.380 nan 0.000 0.541 680 K N -1.601 118.903 120.400 0.174 0.000 2.217 680 K HA -0.081 4.235 4.320 -0.006 0.000 0.202 680 K C 1.847 178.652 176.600 0.341 0.000 1.051 680 K CA 0.702 57.113 56.287 0.207 0.000 0.952 680 K CB -0.208 32.400 32.500 0.181 0.000 0.736 680 K HN 0.184 nan 8.250 nan 0.000 0.453 681 F N 2.318 122.466 119.950 0.330 0.000 2.060 681 F HA -0.045 4.479 4.527 -0.004 0.000 0.295 681 F C 1.962 177.876 175.800 0.190 0.000 1.120 681 F CA 1.013 59.230 58.000 0.362 0.000 1.205 681 F CB -0.362 38.833 39.000 0.326 0.000 0.986 681 F HN -0.086 nan 8.300 nan 0.000 0.470 682 L N 0.292 121.613 121.223 0.164 0.000 2.021 682 L HA -0.295 4.041 4.340 -0.006 0.000 0.215 682 L C 2.447 179.281 176.870 -0.061 0.000 1.074 682 L CA 2.124 56.974 54.840 0.017 0.000 0.760 682 L CB -0.590 41.510 42.059 0.070 0.000 0.889 682 L HN 0.287 nan 8.230 nan 0.000 0.433 683 E N -0.632 119.551 120.200 -0.028 0.000 2.110 683 E HA -0.238 4.109 4.350 -0.006 0.000 0.193 683 E C 2.128 178.648 176.600 -0.135 0.000 0.988 683 E CA 1.113 57.476 56.400 -0.062 0.000 0.804 683 E CB -0.133 29.547 29.700 -0.033 0.000 0.745 683 E HN 0.591 nan 8.360 nan 0.000 0.458 684 A N 1.149 123.832 122.820 -0.229 0.000 1.898 684 A HA -0.172 4.144 4.320 -0.006 0.000 0.216 684 A C 2.141 179.579 177.584 -0.243 0.000 1.181 684 A CA 1.160 52.914 52.037 -0.472 0.000 0.620 684 A CB -0.249 18.111 19.000 -1.067 0.000 0.819 684 A HN 0.105 nan 8.150 nan 0.000 0.442 685 M N -0.077 119.449 119.600 -0.125 0.000 2.086 685 M HA -0.111 4.365 4.480 -0.006 0.000 0.261 685 M C 1.941 178.279 176.300 0.064 0.000 1.067 685 M CA 1.629 56.974 55.300 0.075 0.000 1.116 685 M CB -1.190 31.406 32.600 -0.006 0.000 1.348 685 M HN 0.404 nan 8.290 nan 0.000 0.407 686 K N -0.628 119.758 120.400 -0.023 0.000 2.097 686 K HA -0.165 4.152 4.320 -0.006 0.000 0.206 686 K C 2.164 178.779 176.600 0.025 0.000 1.049 686 K CA 1.026 57.298 56.287 -0.025 0.000 0.933 686 K CB -0.180 32.271 32.500 -0.082 0.000 0.717 686 K HN 0.279 nan 8.250 nan 0.000 0.442 687 R N 1.484 121.960 120.500 -0.039 0.000 2.075 687 R HA -0.178 4.159 4.340 -0.006 0.000 0.230 687 R C 1.441 177.691 176.300 -0.083 0.000 1.140 687 R CA 2.214 58.272 56.100 -0.070 0.000 0.928 687 R CB -0.269 29.948 30.300 -0.138 0.000 0.834 687 R HN 0.071 nan 8.270 nan 0.000 0.429 688 D N 0.164 120.499 120.400 -0.109 0.000 2.116 688 D HA -0.220 4.416 4.640 -0.006 0.000 0.193 688 D C 1.642 177.743 176.300 -0.330 0.000 0.998 688 D CA 1.437 55.259 54.000 -0.297 0.000 0.836 688 D CB -0.542 40.189 40.800 -0.114 0.000 0.951 688 D HN 0.256 nan 8.370 nan 0.000 0.449 689 F N 1.369 121.221 119.950 -0.163 0.000 2.120 689 F HA -0.271 4.253 4.527 -0.005 0.000 0.300 689 F C 2.326 178.198 175.800 0.121 0.000 1.095 689 F CA 1.717 59.751 58.000 0.057 0.000 1.249 689 F CB 0.074 39.116 39.000 0.071 0.000 0.995 689 F HN -0.151 nan 8.300 nan 0.000 0.480 690 E N 0.673 121.036 120.200 0.272 0.000 2.106 690 E HA -0.164 4.183 4.350 -0.006 0.000 0.192 690 E C 2.078 178.730 176.600 0.086 0.000 0.984 690 E CA 1.646 58.164 56.400 0.197 0.000 0.806 690 E CB -0.434 29.334 29.700 0.113 0.000 0.750 690 E HN 0.586 nan 8.360 nan 0.000 0.458 691 I N -0.450 120.080 120.570 -0.067 0.000 2.142 691 I HA -0.254 3.913 4.170 -0.006 0.000 0.240 691 I C 1.963 178.063 176.117 -0.029 0.000 1.078 691 I CA 1.159 62.384 61.300 -0.124 0.000 1.343 691 I CB -0.359 37.468 38.000 -0.287 0.000 1.046 691 I HN 0.126 nan 8.210 nan 0.000 0.405 692 F N -0.456 119.505 119.950 0.018 0.000 2.146 692 F HA -0.291 4.229 4.527 -0.013 0.000 0.298 692 F C 2.659 178.510 175.800 0.086 0.000 1.096 692 F CA 1.057 59.079 58.000 0.037 0.000 1.275 692 F CB -0.635 38.487 39.000 0.204 0.000 1.008 692 F HN 0.039 nan 8.300 nan 0.000 0.480 693 Y N 1.581 121.925 120.300 0.072 0.000 2.081 693 Y HA -0.309 4.237 4.550 -0.007 0.000 0.280 693 Y C 2.560 178.341 175.900 -0.199 0.000 1.163 693 Y CA 1.702 59.546 58.100 -0.427 0.000 1.135 693 Y CB -0.585 37.544 38.460 -0.553 0.000 0.970 693 Y HN -0.019 nan 8.280 nan 0.000 0.498 694 Q N -0.010 119.714 119.800 -0.127 0.000 2.124 694 Q HA -0.170 4.167 4.340 -0.006 0.000 0.202 694 Q C 2.375 178.249 176.000 -0.210 0.000 0.977 694 Q CA 1.545 57.239 55.803 -0.182 0.000 0.850 694 Q CB -0.961 27.759 28.738 -0.031 0.000 0.901 694 Q HN 0.589 nan 8.270 nan 0.000 0.429 695 L N -0.021 121.069 121.223 -0.222 0.000 1.971 695 L HA -0.166 4.171 4.340 -0.006 0.000 0.215 695 L C 2.061 178.740 176.870 -0.319 0.000 1.072 695 L CA 1.843 56.489 54.840 -0.323 0.000 0.758 695 L CB -0.763 40.978 42.059 -0.530 0.000 0.889 695 L HN 0.103 nan 8.230 nan 0.000 0.433 696 F N -1.965 117.973 119.950 -0.019 0.000 2.367 696 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 696 F C 2.295 178.022 175.800 -0.122 0.000 1.094 696 F CA 0.596 58.578 58.000 -0.028 0.000 1.409 696 F CB -0.438 38.587 39.000 0.042 0.000 1.064 696 F HN -0.110 nan 8.300 nan 0.000 0.528 697 V N 0.449 120.264 119.914 -0.165 0.000 2.626 697 V HA -0.262 3.854 4.120 -0.006 0.000 0.252 697 V C 2.393 178.430 176.094 -0.096 0.000 1.067 697 V CA 1.729 63.886 62.300 -0.239 0.000 1.081 697 V CB -0.401 31.104 31.823 -0.529 0.000 0.686 697 V HN 0.286 nan 8.190 nan 0.000 0.468 698 K N -0.205 120.150 120.400 -0.075 0.000 2.044 698 K HA -0.083 4.234 4.320 -0.006 0.000 0.204 698 K C 2.070 178.694 176.600 0.040 0.000 1.049 698 K CA 1.207 57.479 56.287 -0.025 0.000 0.945 698 K CB 0.006 32.483 32.500 -0.039 0.000 0.724 698 K HN 0.312 nan 8.250 nan 0.000 0.440 699 V N 1.916 121.887 119.914 0.096 0.000 2.343 699 V HA -0.211 3.905 4.120 -0.006 0.000 0.247 699 V C 1.960 178.190 176.094 0.226 0.000 1.051 699 V CA 1.433 63.852 62.300 0.198 0.000 1.036 699 V CB -0.300 31.725 31.823 0.337 0.000 0.654 699 V HN 0.315 nan 8.190 nan 0.000 0.451 700 L N 0.303 121.641 121.223 0.192 0.000 2.645 700 L HA 0.169 4.505 4.340 -0.006 0.000 0.234 700 L C 0.474 177.404 176.870 0.100 0.000 1.165 700 L CA -0.224 54.721 54.840 0.175 0.000 0.944 700 L CB -0.470 41.670 42.059 0.135 0.000 1.149 700 L HN 0.260 nan 8.230 nan 0.000 0.446 701 D N 0.731 121.173 120.400 0.071 0.000 2.487 701 D HA 0.197 4.834 4.640 -0.006 0.000 0.243 701 D C 1.350 177.673 176.300 0.038 0.000 1.154 701 D CA 1.464 55.486 54.000 0.037 0.000 0.876 701 D CB 0.868 41.681 40.800 0.021 0.000 1.161 701 D HN 0.304 nan 8.370 nan 0.000 0.478 702 G N 3.692 112.511 108.800 0.031 0.000 2.267 702 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.257 702 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.257 702 G C 0.633 175.557 174.900 0.041 0.000 0.998 702 G CA 0.203 45.320 45.100 0.029 0.000 0.620 702 G HN 0.733 nan 8.290 nan 0.000 0.529 703 N N 1.108 119.845 118.700 0.062 0.000 2.513 703 N HA 0.192 4.929 4.740 -0.006 0.000 0.268 703 N C 1.148 176.696 175.510 0.063 0.000 1.180 703 N CA 0.455 53.552 53.050 0.080 0.000 0.948 703 N CB 0.862 39.427 38.487 0.131 0.000 1.083 703 N HN 0.506 nan 8.380 nan 0.000 0.455 704 E N 1.166 121.401 120.200 0.057 0.000 2.274 704 E HA -0.046 4.301 4.350 -0.006 0.000 0.194 704 E C 0.843 177.471 176.600 0.047 0.000 0.996 704 E CA 0.714 57.141 56.400 0.046 0.000 0.840 704 E CB 0.302 30.025 29.700 0.040 0.000 0.772 704 E HN 0.563 nan 8.360 nan 0.000 0.491 705 S N 0.464 116.198 115.700 0.056 0.000 2.527 705 S HA -0.031 4.436 4.470 -0.006 0.000 0.222 705 S C 1.485 176.114 174.600 0.047 0.000 0.985 705 S CA -0.039 58.190 58.200 0.049 0.000 0.921 705 S CB 0.105 63.334 63.200 0.048 0.000 0.772 705 S HN 0.180 nan 8.310 nan 0.000 0.529 706 K N 2.055 122.487 120.400 0.054 0.000 2.030 706 K HA -0.276 4.041 4.320 -0.006 0.000 0.222 706 K C 1.110 177.736 176.600 0.045 0.000 1.056 706 K CA 2.255 58.571 56.287 0.048 0.000 0.957 706 K CB -0.514 32.012 32.500 0.043 0.000 0.727 706 K HN 0.225 nan 8.250 nan 0.000 0.452 707 D N -0.443 119.985 120.400 0.047 0.000 2.149 707 D HA -0.114 4.522 4.640 -0.006 0.000 0.198 707 D C 1.893 178.234 176.300 0.068 0.000 0.990 707 D CA 1.379 55.414 54.000 0.058 0.000 0.839 707 D CB -0.426 40.406 40.800 0.054 0.000 0.948 707 D HN 0.343 nan 8.370 nan 0.000 0.460 708 T N 0.807 115.395 114.554 0.056 0.000 2.770 708 T HA -0.077 4.269 4.350 -0.006 0.000 0.263 708 T C 1.863 176.602 174.700 0.064 0.000 1.039 708 T CA 0.304 62.438 62.100 0.056 0.000 1.142 708 T CB -0.146 68.747 68.868 0.042 0.000 0.868 708 T HN -0.016 nan 8.240 nan 0.000 0.435 709 L N 1.118 122.371 121.223 0.049 0.000 2.042 709 L HA -0.041 4.296 4.340 -0.006 0.000 0.210 709 L C 2.270 179.197 176.870 0.094 0.000 1.076 709 L CA 1.331 56.192 54.840 0.034 0.000 0.749 709 L CB -0.908 41.146 42.059 -0.008 0.000 0.893 709 L HN 0.262 nan 8.230 nan 0.000 0.432 710 I N -1.042 119.604 120.570 0.126 0.000 2.142 710 I HA -0.257 3.910 4.170 -0.006 0.000 0.240 710 I C 2.342 178.656 176.117 0.329 0.000 1.078 710 I CA 1.496 62.931 61.300 0.225 0.000 1.343 710 I CB -1.562 36.485 38.000 0.079 0.000 1.046 710 I HN 0.256 nan 8.210 nan 0.000 0.405 711 T N 1.678 116.360 114.554 0.214 0.000 2.708 711 T HA -0.217 4.130 4.350 -0.006 0.000 0.266 711 T C 1.804 176.631 174.700 0.212 0.000 1.037 711 T CA 1.693 63.919 62.100 0.211 0.000 1.146 711 T CB -0.374 68.574 68.868 0.132 0.000 0.865 711 T HN 0.537 nan 8.240 nan 0.000 0.435 712 Q N 0.798 120.692 119.800 0.156 0.000 2.291 712 Q HA -0.066 4.271 4.340 -0.006 0.000 0.206 712 Q C 1.781 177.917 176.000 0.227 0.000 0.976 712 Q CA 1.103 56.992 55.803 0.143 0.000 0.875 712 Q CB -0.195 28.596 28.738 0.088 0.000 0.927 712 Q HN 0.416 nan 8.270 nan 0.000 0.450 713 N N -0.167 118.651 118.700 0.197 0.000 2.428 713 N HA 0.075 4.812 4.740 -0.006 0.000 0.181 713 N C 1.310 176.858 175.510 0.063 0.000 1.028 713 N CA 0.572 53.676 53.050 0.090 0.000 0.877 713 N CB -0.084 38.370 38.487 -0.054 0.000 1.064 713 N HN 0.194 nan 8.380 nan 0.000 0.434 714 F N 1.825 121.849 119.950 0.123 0.000 2.407 714 F HA -0.016 4.505 4.527 -0.009 0.000 0.299 714 F C 2.399 178.381 175.800 0.302 0.000 1.097 714 F CA 0.794 58.889 58.000 0.159 0.000 1.422 714 F CB -0.338 38.727 39.000 0.108 0.000 1.067 714 F HN -0.031 nan 8.300 nan 0.000 0.539 715 T N -0.444 114.374 114.554 0.440 0.000 2.665 715 T HA -0.244 4.103 4.350 -0.006 0.000 0.268 715 T C 2.283 177.241 174.700 0.429 0.000 1.035 715 T CA 1.555 63.876 62.100 0.368 0.000 1.151 715 T CB -0.759 68.313 68.868 0.339 0.000 0.862 715 T HN 0.219 nan 8.240 nan 0.000 0.438 716 V N 1.615 121.831 119.914 0.504 0.000 2.453 716 V HA -0.197 3.920 4.120 -0.006 0.000 0.252 716 V C 2.188 178.485 176.094 0.339 0.000 1.068 716 V CA 1.605 64.136 62.300 0.386 0.000 1.070 716 V CB -0.568 31.141 31.823 -0.190 0.000 0.664 716 V HN 0.403 nan 8.190 nan 0.000 0.461 717 M N -0.416 119.355 119.600 0.286 0.000 2.159 717 M HA -0.157 4.320 4.480 -0.006 0.000 0.263 717 M C 2.071 178.600 176.300 0.381 0.000 1.063 717 M CA 1.915 57.426 55.300 0.353 0.000 1.110 717 M CB -1.201 31.684 32.600 0.475 0.000 1.374 717 M HN 0.532 nan 8.290 nan 0.000 0.411 718 E N -0.725 119.625 120.200 0.249 0.000 2.107 718 E HA -0.121 4.226 4.350 -0.006 0.000 0.191 718 E C 1.964 178.577 176.600 0.021 0.000 0.982 718 E CA 0.942 57.347 56.400 0.008 0.000 0.809 718 E CB -0.197 29.402 29.700 -0.168 0.000 0.756 718 E HN 0.432 nan 8.360 nan 0.000 0.459 719 F N 0.115 120.212 119.950 0.246 0.000 2.234 719 F HA -0.148 4.375 4.527 -0.006 0.000 0.299 719 F C 2.143 178.030 175.800 0.145 0.000 1.087 719 F CA 0.520 58.647 58.000 0.212 0.000 1.340 719 F CB -0.108 39.106 39.000 0.357 0.000 1.031 719 F HN 0.026 nan 8.300 nan 0.000 0.500 720 F N 0.728 120.818 119.950 0.232 0.000 2.102 720 F HA -0.245 4.279 4.527 -0.005 0.000 0.298 720 F C 2.214 178.090 175.800 0.126 0.000 1.105 720 F CA 1.667 59.753 58.000 0.143 0.000 1.239 720 F CB -0.504 38.586 39.000 0.151 0.000 0.991 720 F HN -0.137 nan 8.300 nan 0.000 0.474 721 M N 0.211 119.842 119.600 0.051 0.000 2.108 721 M HA -0.234 4.243 4.480 -0.006 0.000 0.261 721 M C 1.750 177.990 176.300 -0.100 0.000 1.066 721 M CA 1.949 57.208 55.300 -0.068 0.000 1.107 721 M CB -0.545 32.072 32.600 0.028 0.000 1.356 721 M HN 0.070 nan 8.290 nan 0.000 0.406 722 D N 0.334 120.724 120.400 -0.018 0.000 2.097 722 D HA -0.076 4.561 4.640 -0.006 0.000 0.197 722 D C 2.040 178.338 176.300 -0.004 0.000 0.984 722 D CA 1.237 55.246 54.000 0.016 0.000 0.826 722 D CB -0.343 40.515 40.800 0.096 0.000 0.973 722 D HN 0.319 nan 8.370 nan 0.000 0.460 723 L N 0.516 121.734 121.223 -0.008 0.000 2.191 723 L HA -0.116 4.220 4.340 -0.006 0.000 0.212 723 L C 2.248 179.051 176.870 -0.112 0.000 1.103 723 L CA 0.747 55.566 54.840 -0.035 0.000 0.769 723 L CB -0.153 41.892 42.059 -0.023 0.000 0.908 723 L HN -0.062 nan 8.230 nan 0.000 0.438 724 S N -1.755 113.800 115.700 -0.240 0.000 2.425 724 S HA -0.064 4.403 4.470 -0.006 0.000 0.225 724 S C 1.795 176.315 174.600 -0.132 0.000 1.024 724 S CA 0.772 58.809 58.200 -0.271 0.000 0.951 724 S CB 0.051 62.775 63.200 -0.793 0.000 0.796 724 S HN 0.474 nan 8.310 nan 0.000 0.498 725 C N 0.718 119.969 119.300 -0.083 0.000 2.800 725 C HA 0.294 4.751 4.460 -0.006 0.000 0.379 725 C C 1.027 176.018 174.990 0.000 0.000 1.304 725 C CA -0.692 58.317 59.018 -0.014 0.000 1.960 725 C CB -0.416 27.341 27.740 0.029 0.000 2.599 725 C HN 0.402 nan 8.230 nan 0.000 0.578 726 E N 1.919 122.118 120.200 -0.001 0.000 2.442 726 E HA 0.109 4.455 4.350 -0.006 0.000 0.260 726 E C -2.273 174.330 176.600 0.006 0.000 1.148 726 E CA -0.668 55.737 56.400 0.009 0.000 0.976 726 E CB -0.370 29.342 29.700 0.021 0.000 0.967 726 E HN 0.260 nan 8.360 nan 0.000 0.454 727 P HA 0.023 nan 4.420 nan 0.000 0.267 727 P C 0.864 178.164 177.300 0.000 0.000 1.200 727 P CA 0.200 63.303 63.100 0.005 0.000 0.772 727 P CB 0.395 32.100 31.700 0.008 0.000 0.855 728 I N 1.101 121.666 120.570 -0.008 0.000 2.264 728 I HA -0.255 3.911 4.170 -0.006 0.000 0.248 728 I C 1.342 177.453 176.117 -0.010 0.000 1.111 728 I CA 1.529 62.819 61.300 -0.017 0.000 1.382 728 I CB -0.400 37.586 38.000 -0.025 0.000 1.060 728 I HN 0.383 nan 8.210 nan 0.000 0.418 729 D N 0.348 120.747 120.400 -0.002 0.000 2.309 729 D HA -0.107 4.529 4.640 -0.006 0.000 0.212 729 D C 2.052 178.361 176.300 0.015 0.000 0.968 729 D CA 1.473 55.476 54.000 0.004 0.000 0.882 729 D CB 0.029 40.833 40.800 0.006 0.000 0.918 729 D HN 0.403 nan 8.370 nan 0.000 0.503 730 S N -1.059 114.653 115.700 0.020 0.000 2.539 730 S HA 0.164 4.631 4.470 -0.006 0.000 0.221 730 S C 1.916 176.545 174.600 0.049 0.000 0.987 730 S CA -0.391 57.831 58.200 0.036 0.000 0.929 730 S CB -0.007 63.216 63.200 0.038 0.000 0.832 730 S HN 0.126 nan 8.310 nan 0.000 0.492 731 I N 1.754 122.342 120.570 0.031 0.000 2.151 731 I HA -0.226 3.940 4.170 -0.006 0.000 0.243 731 I C 2.261 178.427 176.117 0.081 0.000 1.080 731 I CA 1.572 62.893 61.300 0.034 0.000 1.339 731 I CB -0.378 37.607 38.000 -0.024 0.000 1.039 731 I HN 0.331 nan 8.210 nan 0.000 0.409 732 L N -0.041 121.224 121.223 0.069 0.000 2.093 732 L HA -0.203 4.134 4.340 -0.006 0.000 0.208 732 L C 2.169 179.135 176.870 0.160 0.000 1.085 732 L CA 1.081 55.997 54.840 0.126 0.000 0.755 732 L CB -0.764 41.341 42.059 0.077 0.000 0.904 732 L HN 0.279 nan 8.230 nan 0.000 0.435 733 D N 0.562 121.028 120.400 0.110 0.000 2.117 733 D HA -0.168 4.469 4.640 -0.006 0.000 0.197 733 D C 2.259 178.630 176.300 0.117 0.000 0.987 733 D CA 1.373 55.432 54.000 0.099 0.000 0.829 733 D CB -0.069 40.778 40.800 0.078 0.000 0.961 733 D HN 0.360 nan 8.370 nan 0.000 0.460 734 I N 0.207 120.865 120.570 0.147 0.000 2.252 734 I HA -0.200 3.967 4.170 -0.006 0.000 0.245 734 I C 2.558 178.770 176.117 0.158 0.000 1.102 734 I CA 0.747 62.160 61.300 0.188 0.000 1.385 734 I CB -0.185 37.938 38.000 0.205 0.000 1.064 734 I HN 0.170 nan 8.210 nan 0.000 0.414 735 W N 1.925 123.207 121.300 -0.030 0.000 2.363 735 W HA -0.282 4.374 4.660 -0.007 0.000 0.296 735 W C 2.506 179.000 176.519 -0.042 0.000 1.212 735 W CA 1.703 59.014 57.345 -0.057 0.000 1.260 735 W CB -0.035 29.388 29.460 -0.062 0.000 1.131 735 W HN 0.219 nan 8.180 nan 0.000 0.530 736 Q N 1.498 121.290 119.800 -0.013 0.000 2.020 736 Q HA -0.178 4.159 4.340 -0.006 0.000 0.202 736 Q C 2.491 178.327 176.000 -0.274 0.000 0.982 736 Q CA 3.642 59.352 55.803 -0.154 0.000 0.838 736 Q CB -1.005 27.723 28.738 -0.015 0.000 0.899 736 Q HN 0.158 nan 8.270 nan 0.000 0.423 737 K N -0.262 120.049 120.400 -0.147 0.000 2.152 737 K HA -0.199 4.117 4.320 -0.006 0.000 0.206 737 K C 2.042 178.377 176.600 -0.442 0.000 1.048 737 K CA 1.592 57.803 56.287 -0.126 0.000 0.933 737 K CB -1.414 31.158 32.500 0.119 0.000 0.721 737 K HN 0.583 nan 8.250 nan 0.000 0.447 738 Y N 0.905 120.634 120.300 -0.953 0.000 2.133 738 Y HA -0.053 4.493 4.550 -0.006 0.000 0.287 738 Y C 2.054 177.425 175.900 -0.881 0.000 1.134 738 Y CA 1.676 58.865 58.100 -1.519 0.000 1.133 738 Y CB -0.180 37.559 38.460 -1.202 0.000 0.987 738 Y HN 0.112 nan 8.280 nan 0.000 0.502 739 L N 0.290 120.967 121.223 -0.910 0.000 2.081 739 L HA -0.268 4.068 4.340 -0.006 0.000 0.212 739 L C 2.337 178.709 176.870 -0.830 0.000 1.080 739 L CA 1.939 56.231 54.840 -0.913 0.000 0.754 739 L CB -0.685 40.850 42.059 -0.874 0.000 0.893 739 L HN 0.337 nan 8.230 nan 0.000 0.433 740 E N -0.646 119.105 120.200 -0.747 0.000 2.209 740 E HA -0.190 4.157 4.350 -0.006 0.000 0.196 740 E C 2.075 178.522 176.600 -0.254 0.000 0.993 740 E CA 1.135 57.252 56.400 -0.472 0.000 0.819 740 E CB 0.132 29.684 29.700 -0.246 0.000 0.745 740 E HN 0.337 nan 8.360 nan 0.000 0.477 741 V N -0.796 118.879 119.914 -0.398 0.000 2.581 741 V HA -0.087 4.030 4.120 -0.006 0.000 0.240 741 V C 0.410 176.119 176.094 -0.642 0.000 1.054 741 V CA 0.859 62.876 62.300 -0.473 0.000 1.076 741 V CB -0.033 31.447 31.823 -0.572 0.000 0.748 741 V HN 0.181 nan 8.190 nan 0.000 0.474 742 Y N 1.870 121.875 120.300 -0.492 0.000 2.850 742 Y HA 0.133 4.680 4.550 -0.005 0.000 0.360 742 Y C 1.352 176.936 175.900 -0.528 0.000 1.174 742 Y CA -0.911 56.855 58.100 -0.557 0.000 1.373 742 Y CB -0.112 37.866 38.460 -0.804 0.000 1.487 742 Y HN 0.432 nan 8.280 nan 0.000 0.553 743 W N 0.524 121.719 121.300 -0.175 0.000 2.350 743 W HA -0.190 4.467 4.660 -0.005 0.000 0.289 743 W C 0.199 176.737 176.519 0.032 0.000 1.215 743 W CA 1.562 58.888 57.345 -0.032 0.000 1.236 743 W CB -0.559 28.993 29.460 0.153 0.000 1.130 743 W HN 0.453 nan 8.180 nan 0.000 0.541 744 D N 0.738 120.544 120.400 -0.990 0.000 2.325 744 D HA 0.061 4.698 4.640 -0.006 0.000 0.225 744 D C 0.620 176.724 176.300 -0.327 0.000 1.096 744 D CA -0.016 53.484 54.000 -0.833 0.000 0.844 744 D CB -0.294 39.681 40.800 -1.376 0.000 0.925 744 D HN -0.073 nan 8.370 nan 0.000 0.513 745 S N -0.138 115.441 115.700 -0.201 0.000 2.585 745 S HA 0.226 4.692 4.470 -0.006 0.000 0.273 745 S C 0.548 175.225 174.600 0.128 0.000 1.339 745 S CA -0.621 57.572 58.200 -0.012 0.000 1.028 745 S CB 0.905 64.121 63.200 0.027 0.000 0.906 745 S HN 0.103 nan 8.310 nan 0.000 0.528 746 R N 1.472 122.100 120.500 0.212 0.000 2.517 746 R HA 0.388 4.725 4.340 -0.006 0.000 0.250 746 R C 0.919 177.440 176.300 0.368 0.000 1.213 746 R CA -0.667 55.586 56.100 0.254 0.000 1.146 746 R CB 0.068 30.506 30.300 0.230 0.000 1.279 746 R HN 0.656 nan 8.270 nan 0.000 0.597 747 I N 1.065 121.823 120.570 0.312 0.000 3.603 747 I HA -0.053 4.113 4.170 -0.006 0.000 0.297 747 I C 0.548 176.687 176.117 0.037 0.000 1.269 747 I CA 0.876 62.303 61.300 0.212 0.000 1.361 747 I CB -0.277 37.780 38.000 0.094 0.000 1.063 747 I HN 0.470 nan 8.210 nan 0.000 0.448 748 D N 0.557 121.056 120.400 0.165 0.000 2.133 748 D HA -0.280 4.356 4.640 -0.006 0.000 0.192 748 D C 2.063 178.459 176.300 0.160 0.000 1.001 748 D CA 1.610 55.680 54.000 0.116 0.000 0.844 748 D CB -0.481 40.465 40.800 0.242 0.000 0.944 748 D HN 0.332 nan 8.370 nan 0.000 0.447 749 L N 0.253 121.670 121.223 0.323 0.000 2.042 749 L HA -0.097 4.239 4.340 -0.006 0.000 0.210 749 L C 2.088 178.970 176.870 0.020 0.000 1.076 749 L CA 1.392 56.354 54.840 0.203 0.000 0.749 749 L CB -0.379 41.693 42.059 0.021 0.000 0.893 749 L HN 0.112 nan 8.230 nan 0.000 0.432 750 L N -1.676 119.452 121.223 -0.157 0.000 2.056 750 L HA -0.176 4.160 4.340 -0.006 0.000 0.207 750 L C 2.402 179.070 176.870 -0.338 0.000 1.078 750 L CA 1.256 55.865 54.840 -0.386 0.000 0.749 750 L CB -0.167 41.317 42.059 -0.958 0.000 0.901 750 L HN 0.144 nan 8.230 nan 0.000 0.433 751 V N 0.158 119.831 119.914 -0.402 0.000 2.255 751 V HA -0.265 3.852 4.120 -0.006 0.000 0.247 751 V C 2.677 178.611 176.094 -0.266 0.000 1.051 751 V CA 2.056 64.082 62.300 -0.456 0.000 1.018 751 V CB -1.377 29.911 31.823 -0.892 0.000 0.641 751 V HN 0.634 nan 8.190 nan 0.000 0.445 752 G N -0.520 108.191 108.800 -0.148 0.000 2.440 752 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.218 752 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.218 752 G C 1.583 176.455 174.900 -0.048 0.000 1.154 752 G CA 1.105 46.177 45.100 -0.046 0.000 0.767 752 G HN 0.478 nan 8.290 nan 0.000 0.552 753 I N 0.301 120.874 120.570 0.004 0.000 2.113 753 I HA -0.142 4.024 4.170 -0.006 0.000 0.238 753 I C 2.764 178.816 176.117 -0.108 0.000 1.070 753 I CA 0.797 62.132 61.300 0.058 0.000 1.332 753 I CB -0.274 37.758 38.000 0.053 0.000 1.044 753 I HN 0.121 nan 8.210 nan 0.000 0.402 754 L N 0.485 121.617 121.223 -0.152 0.000 2.081 754 L HA -0.264 4.073 4.340 -0.006 0.000 0.212 754 L C 2.402 179.142 176.870 -0.216 0.000 1.080 754 L CA 1.577 56.310 54.840 -0.180 0.000 0.754 754 L CB -0.665 41.277 42.059 -0.194 0.000 0.893 754 L HN 0.230 nan 8.230 nan 0.000 0.433 755 K N -0.911 119.356 120.400 -0.221 0.000 2.360 755 K HA -0.103 4.213 4.320 -0.006 0.000 0.201 755 K C 1.752 178.166 176.600 -0.310 0.000 1.046 755 K CA 0.871 57.027 56.287 -0.218 0.000 0.945 755 K CB -0.170 32.227 32.500 -0.172 0.000 0.750 755 K HN 0.404 nan 8.250 nan 0.000 0.464 756 C N 0.486 119.478 119.300 -0.513 0.000 2.791 756 C HA 0.187 4.644 4.460 -0.006 0.000 0.270 756 C C 0.713 175.212 174.990 -0.817 0.000 1.257 756 C CA -0.671 57.834 59.018 -0.854 0.000 1.699 756 C CB -0.522 26.207 27.740 -1.684 0.000 1.904 756 C HN 0.237 nan 8.230 nan 0.000 0.603 757 R N 1.900 122.111 120.500 -0.481 0.000 2.242 757 R HA 0.096 4.433 4.340 -0.006 0.000 0.334 757 R C 0.786 176.984 176.300 -0.169 0.000 1.071 757 R CA 0.112 56.066 56.100 -0.244 0.000 0.922 757 R CB 0.583 30.797 30.300 -0.143 0.000 1.023 757 R HN 0.478 nan 8.270 nan 0.000 0.458 758 K N 0.946 121.273 120.400 -0.122 0.000 2.288 758 K HA -0.110 4.207 4.320 -0.006 0.000 0.201 758 K C 0.818 177.383 176.600 -0.058 0.000 1.048 758 K CA 1.284 57.522 56.287 -0.080 0.000 0.956 758 K CB 0.243 32.713 32.500 -0.049 0.000 0.746 758 K HN 0.546 nan 8.250 nan 0.000 0.461 759 D N -0.242 120.127 120.400 -0.052 0.000 2.358 759 D HA -0.006 4.631 4.640 -0.006 0.000 0.224 759 D C -0.416 175.856 176.300 -0.048 0.000 1.123 759 D CA -0.036 53.940 54.000 -0.040 0.000 0.833 759 D CB 0.204 40.989 40.800 -0.026 0.000 0.946 759 D HN -0.209 nan 8.370 nan 0.000 0.505 760 V N 1.565 121.441 119.914 -0.064 0.000 2.443 760 V HA 0.284 4.400 4.120 -0.006 0.000 0.293 760 V C 0.352 176.405 176.094 -0.069 0.000 1.021 760 V CA -0.888 61.371 62.300 -0.069 0.000 0.848 760 V CB 1.525 33.295 31.823 -0.088 0.000 0.998 760 V HN 0.310 nan 8.190 nan 0.000 0.424 761 S N 3.563 119.230 115.700 -0.056 0.000 2.624 761 S HA 0.268 4.734 4.470 -0.006 0.000 0.263 761 S C 1.363 175.930 174.600 -0.055 0.000 1.287 761 S CA 0.042 58.212 58.200 -0.050 0.000 0.990 761 S CB 1.347 64.524 63.200 -0.038 0.000 0.950 761 S HN 0.587 nan 8.310 nan 0.000 0.561 762 S N 1.768 117.439 115.700 -0.048 0.000 2.359 762 S HA -0.191 4.275 4.470 -0.006 0.000 0.222 762 S C 2.390 176.964 174.600 -0.043 0.000 1.038 762 S CA 1.864 60.036 58.200 -0.046 0.000 1.051 762 S CB -1.102 62.078 63.200 -0.034 0.000 0.944 762 S HN 1.015 nan 8.310 nan 0.000 0.433 763 S N 1.716 117.395 115.700 -0.034 0.000 2.383 763 S HA -0.179 4.287 4.470 -0.006 0.000 0.229 763 S C 1.626 176.204 174.600 -0.038 0.000 1.030 763 S CA 1.424 59.606 58.200 -0.030 0.000 1.002 763 S CB -0.547 62.639 63.200 -0.023 0.000 0.829 763 S HN 0.585 nan 8.310 nan 0.000 0.467 764 E N 0.745 120.919 120.200 -0.044 0.000 2.150 764 E HA -0.046 4.300 4.350 -0.006 0.000 0.193 764 E C 2.337 178.895 176.600 -0.069 0.000 0.985 764 E CA 0.678 57.048 56.400 -0.051 0.000 0.814 764 E CB -0.124 29.546 29.700 -0.050 0.000 0.752 764 E HN 0.584 nan 8.360 nan 0.000 0.466 765 R N 1.463 121.916 120.500 -0.078 0.000 2.066 765 R HA -0.142 4.194 4.340 -0.006 0.000 0.232 765 R C 2.296 178.537 176.300 -0.100 0.000 1.131 765 R CA 1.560 57.597 56.100 -0.104 0.000 0.955 765 R CB 0.002 30.237 30.300 -0.108 0.000 0.851 765 R HN -0.070 nan 8.270 nan 0.000 0.432 766 K N 0.861 121.221 120.400 -0.067 0.000 2.044 766 K HA -0.247 4.069 4.320 -0.006 0.000 0.210 766 K C 2.107 178.677 176.600 -0.050 0.000 1.049 766 K CA 2.037 58.295 56.287 -0.047 0.000 0.927 766 K CB -0.115 32.371 32.500 -0.024 0.000 0.713 766 K HN 0.048 nan 8.250 nan 0.000 0.443 767 K N 0.641 121.013 120.400 -0.048 0.000 2.026 767 K HA -0.129 4.187 4.320 -0.006 0.000 0.208 767 K C 2.106 178.667 176.600 -0.065 0.000 1.048 767 K CA 1.663 57.925 56.287 -0.043 0.000 0.929 767 K CB -0.129 32.350 32.500 -0.034 0.000 0.713 767 K HN 0.197 nan 8.250 nan 0.000 0.439 768 I N 0.727 121.241 120.570 -0.093 0.000 2.226 768 I HA -0.280 3.886 4.170 -0.006 0.000 0.245 768 I C 2.226 178.229 176.117 -0.189 0.000 1.100 768 I CA 0.961 62.180 61.300 -0.134 0.000 1.374 768 I CB -0.226 37.679 38.000 -0.158 0.000 1.057 768 I HN 0.008 nan 8.210 nan 0.000 0.413 769 V N 0.507 120.305 119.914 -0.193 0.000 2.261 769 V HA -0.310 3.807 4.120 -0.006 0.000 0.246 769 V C 2.445 178.460 176.094 -0.132 0.000 1.047 769 V CA 1.847 64.013 62.300 -0.223 0.000 1.015 769 V CB -0.851 30.856 31.823 -0.194 0.000 0.642 769 V HN 0.465 nan 8.190 nan 0.000 0.446 770 Q N -0.295 119.466 119.800 -0.065 0.000 2.029 770 Q HA -0.338 3.998 4.340 -0.006 0.000 0.209 770 Q C 2.377 178.368 176.000 -0.016 0.000 0.999 770 Q CA 2.414 58.209 55.803 -0.014 0.000 0.857 770 Q CB -0.326 28.412 28.738 -0.001 0.000 0.926 770 Q HN 0.697 nan 8.270 nan 0.000 0.415 771 Q N 0.152 119.934 119.800 -0.031 0.000 1.985 771 Q HA -0.217 4.120 4.340 -0.006 0.000 0.207 771 Q C 2.233 178.228 176.000 -0.008 0.000 0.996 771 Q CA 1.536 57.334 55.803 -0.009 0.000 0.851 771 Q CB -0.421 28.308 28.738 -0.014 0.000 0.921 771 Q HN 0.449 nan 8.270 nan 0.000 0.418 772 A N 0.577 123.335 122.820 -0.104 0.000 1.927 772 A HA -0.281 4.036 4.320 -0.006 0.000 0.220 772 A C 2.282 179.894 177.584 0.047 0.000 1.185 772 A CA 2.293 54.230 52.037 -0.166 0.000 0.639 772 A CB -1.242 17.287 19.000 -0.785 0.000 0.820 772 A HN 0.430 nan 8.150 nan 0.000 0.451 773 T N -0.520 114.008 114.554 -0.043 0.000 2.746 773 T HA -0.130 4.217 4.350 -0.006 0.000 0.267 773 T C 1.903 176.518 174.700 -0.142 0.000 1.039 773 T CA 1.432 63.501 62.100 -0.052 0.000 1.142 773 T CB -0.247 68.625 68.868 0.006 0.000 0.866 773 T HN 0.453 nan 8.240 nan 0.000 0.444 774 E N 0.967 121.168 120.200 0.001 0.000 2.085 774 E HA -0.038 4.309 4.350 -0.006 0.000 0.194 774 E C 2.145 178.792 176.600 0.079 0.000 0.994 774 E CA 1.080 57.519 56.400 0.065 0.000 0.801 774 E CB -0.345 29.409 29.700 0.089 0.000 0.743 774 E HN 0.528 nan 8.360 nan 0.000 0.453 775 M N -0.148 119.525 119.600 0.121 0.000 2.279 775 M HA -0.186 4.290 4.480 -0.006 0.000 0.264 775 M C 2.219 178.617 176.300 0.164 0.000 1.062 775 M CA 0.664 56.066 55.300 0.169 0.000 1.099 775 M CB -0.130 32.616 32.600 0.243 0.000 1.394 775 M HN 0.064 nan 8.290 nan 0.000 0.426 776 L N -0.123 121.167 121.223 0.111 0.000 1.988 776 L HA -0.222 4.114 4.340 -0.006 0.000 0.207 776 L C 2.580 179.528 176.870 0.131 0.000 1.071 776 L CA 1.956 56.841 54.840 0.074 0.000 0.744 776 L CB -0.754 41.285 42.059 -0.032 0.000 0.893 776 L HN 0.282 nan 8.230 nan 0.000 0.433 777 H N -1.121 118.068 119.070 0.199 0.000 2.353 777 H HA -0.135 4.417 4.556 -0.006 0.000 0.300 777 H C 2.095 177.508 175.328 0.142 0.000 1.090 777 H CA 1.385 57.528 56.048 0.157 0.000 1.327 777 H CB -0.366 29.469 29.762 0.123 0.000 1.383 777 H HN 0.360 nan 8.280 nan 0.000 0.508 778 E N 1.010 121.358 120.200 0.247 0.000 2.070 778 E HA -0.233 4.114 4.350 -0.006 0.000 0.197 778 E C 2.199 178.898 176.600 0.165 0.000 1.004 778 E CA 1.198 57.704 56.400 0.176 0.000 0.805 778 E CB -0.655 29.139 29.700 0.157 0.000 0.744 778 E HN 0.462 nan 8.360 nan 0.000 0.451 779 Y N 0.696 121.046 120.300 0.083 0.000 2.200 779 Y HA -0.086 4.461 4.550 -0.005 0.000 0.290 779 Y C 2.294 178.238 175.900 0.074 0.000 1.137 779 Y CA 2.106 60.242 58.100 0.060 0.000 1.163 779 Y CB -0.050 38.435 38.460 0.041 0.000 0.988 779 Y HN -0.020 nan 8.280 nan 0.000 0.518 780 R N -0.371 120.225 120.500 0.160 0.000 2.057 780 R HA -0.126 4.211 4.340 -0.006 0.000 0.229 780 R C 2.485 178.787 176.300 0.003 0.000 1.136 780 R CA 1.339 57.500 56.100 0.101 0.000 0.952 780 R CB -0.469 29.982 30.300 0.252 0.000 0.848 780 R HN 0.270 nan 8.270 nan 0.000 0.430 781 R N 1.291 121.825 120.500 0.057 0.000 2.113 781 R HA -0.204 4.133 4.340 -0.006 0.000 0.244 781 R C 1.983 178.261 176.300 -0.036 0.000 1.142 781 R CA 1.992 58.107 56.100 0.025 0.000 0.953 781 R CB -0.493 29.844 30.300 0.061 0.000 0.860 781 R HN 0.235 nan 8.270 nan 0.000 0.438 782 N N 0.262 118.921 118.700 -0.068 0.000 2.309 782 N HA -0.147 4.589 4.740 -0.006 0.000 0.182 782 N C 1.729 177.124 175.510 -0.191 0.000 1.018 782 N CA 1.282 54.262 53.050 -0.117 0.000 0.876 782 N CB -0.019 38.393 38.487 -0.124 0.000 0.972 782 N HN 0.384 nan 8.380 nan 0.000 0.434 783 M N 0.507 119.949 119.600 -0.264 0.000 2.156 783 M HA -0.076 4.401 4.480 -0.006 0.000 0.264 783 M C 1.826 178.012 176.300 -0.190 0.000 1.067 783 M CA 1.200 56.323 55.300 -0.295 0.000 1.131 783 M CB -0.191 32.189 32.600 -0.367 0.000 1.368 783 M HN 0.127 nan 8.290 nan 0.000 0.416 784 E N 0.611 120.733 120.200 -0.131 0.000 2.031 784 E HA -0.184 4.163 4.350 -0.006 0.000 0.193 784 E C 2.120 178.672 176.600 -0.080 0.000 0.994 784 E CA 1.358 57.703 56.400 -0.092 0.000 0.800 784 E CB -0.220 29.449 29.700 -0.053 0.000 0.752 784 E HN 0.488 nan 8.360 nan 0.000 0.447 785 A N 2.231 125.008 122.820 -0.072 0.000 1.884 785 A HA -0.236 4.080 4.320 -0.006 0.000 0.219 785 A C 1.854 179.398 177.584 -0.066 0.000 1.197 785 A CA 1.735 53.737 52.037 -0.058 0.000 0.637 785 A CB -0.590 18.381 19.000 -0.050 0.000 0.827 785 A HN 0.162 nan 8.150 nan 0.000 0.450 786 N N -0.395 118.252 118.700 -0.087 0.000 2.521 786 N HA 0.083 4.819 4.740 -0.006 0.000 0.188 786 N C 1.000 176.456 175.510 -0.090 0.000 1.146 786 N CA 1.022 54.020 53.050 -0.086 0.000 0.893 786 N CB -0.099 38.328 38.487 -0.102 0.000 0.975 786 N HN 0.717 nan 8.380 nan 0.000 0.451 787 G N 0.625 109.369 108.800 -0.095 0.000 2.295 787 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.287 787 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.287 787 G C -0.160 174.667 174.900 -0.121 0.000 1.055 787 G CA -0.003 45.040 45.100 -0.094 0.000 0.922 787 G HN 0.182 nan 8.290 nan 0.000 0.503 788 V N 1.251 121.067 119.914 -0.164 0.000 2.406 788 V HA 0.392 4.508 4.120 -0.006 0.000 0.272 788 V C -0.117 175.817 176.094 -0.267 0.000 1.043 788 V CA -0.526 61.649 62.300 -0.209 0.000 0.915 788 V CB 1.476 33.147 31.823 -0.254 0.000 0.988 788 V HN 0.382 nan 8.190 nan 0.000 0.466 789 D N 5.707 125.961 120.400 -0.242 0.000 2.362 789 D HA 0.646 5.282 4.640 -0.006 0.000 0.247 789 D C -0.297 175.821 176.300 -0.304 0.000 1.050 789 D CA -0.481 53.359 54.000 -0.267 0.000 0.839 789 D CB 2.309 43.017 40.800 -0.153 0.000 1.283 789 D HN 0.444 nan 8.370 nan 0.000 0.477 790 R N 0.907 121.152 120.500 -0.425 0.000 2.707 790 R HA 0.317 4.653 4.340 -0.006 0.000 0.272 790 R C -0.493 175.790 176.300 -0.029 0.000 1.011 790 R CA -0.794 55.116 56.100 -0.317 0.000 0.893 790 R CB 2.295 32.224 30.300 -0.618 0.000 1.233 790 R HN 0.302 nan 8.270 nan 0.000 0.464 791 E N 1.962 122.253 120.200 0.152 0.000 2.349 791 E HA 0.208 4.554 4.350 -0.006 0.000 0.265 791 E C -2.198 174.678 176.600 0.460 0.000 1.064 791 E CA -1.766 54.786 56.400 0.254 0.000 0.886 791 E CB 0.511 30.294 29.700 0.139 0.000 1.036 791 E HN 0.223 nan 8.360 nan 0.000 0.413 792 P HA -0.076 nan 4.420 nan 0.000 0.269 792 P C -0.475 176.865 177.300 0.066 0.000 1.211 792 P CA 0.200 63.387 63.100 0.144 0.000 0.781 792 P CB 0.494 32.230 31.700 0.060 0.000 0.877 793 T N -1.772 112.736 114.554 -0.075 0.000 2.883 793 T HA 0.321 4.667 4.350 -0.006 0.000 0.284 793 T C 0.993 175.696 174.700 0.004 0.000 1.041 793 T CA -0.894 61.218 62.100 0.020 0.000 1.007 793 T CB 0.449 69.380 68.868 0.106 0.000 1.220 793 T HN 0.207 nan 8.240 nan 0.000 0.552 794 L N -0.010 121.251 121.223 0.063 0.000 2.042 794 L HA -0.077 4.260 4.340 -0.006 0.000 0.210 794 L C 2.222 179.047 176.870 -0.075 0.000 1.076 794 L CA 1.508 56.330 54.840 -0.030 0.000 0.749 794 L CB -0.330 41.697 42.059 -0.054 0.000 0.893 794 L HN 0.639 nan 8.230 nan 0.000 0.432 795 M N -0.937 118.594 119.600 -0.115 0.000 2.686 795 M HA -0.139 4.337 4.480 -0.006 0.000 0.246 795 M C 1.947 178.224 176.300 -0.038 0.000 1.096 795 M CA 0.947 56.189 55.300 -0.096 0.000 1.076 795 M CB -1.383 31.094 32.600 -0.204 0.000 1.504 795 M HN 0.302 nan 8.290 nan 0.000 0.524 796 R N 1.802 122.246 120.500 -0.094 0.000 2.152 796 R HA -0.123 4.213 4.340 -0.006 0.000 0.232 796 R C 1.890 178.166 176.300 -0.041 0.000 1.117 796 R CA 1.222 57.256 56.100 -0.110 0.000 0.981 796 R CB 0.108 30.316 30.300 -0.154 0.000 0.870 796 R HN 0.484 nan 8.270 nan 0.000 0.451 797 R N -1.213 119.275 120.500 -0.020 0.000 2.397 797 R HA 0.075 4.411 4.340 -0.006 0.000 0.241 797 R C -0.065 176.241 176.300 0.011 0.000 0.914 797 R CA -0.430 55.659 56.100 -0.019 0.000 1.071 797 R CB -0.165 30.107 30.300 -0.047 0.000 1.116 797 R HN -0.013 nan 8.270 nan 0.000 0.524 798 F N 2.244 122.152 119.950 -0.071 0.000 2.495 798 F HA 0.296 4.818 4.527 -0.007 0.000 0.365 798 F C -0.555 175.235 175.800 -0.018 0.000 1.090 798 F CA -0.243 57.724 58.000 -0.055 0.000 1.235 798 F CB 0.960 39.934 39.000 -0.043 0.000 1.119 798 F HN -0.282 nan 8.300 nan 0.000 0.562 799 V N 7.465 126.885 119.914 -0.823 0.000 2.760 799 V HA 0.493 4.610 4.120 -0.006 0.000 0.309 799 V C -1.358 174.288 176.094 -0.747 0.000 1.077 799 V CA -0.852 61.107 62.300 -0.568 0.000 0.910 799 V CB 1.802 33.455 31.823 -0.283 0.000 1.008 799 V HN 0.643 nan 8.190 nan 0.000 0.424 800 L N 3.775 124.760 121.223 -0.395 0.000 2.568 800 L HA 0.528 4.864 4.340 -0.006 0.000 0.262 800 L C -0.078 176.804 176.870 0.020 0.000 0.980 800 L CA -0.118 54.585 54.840 -0.228 0.000 0.882 800 L CB 1.638 43.614 42.059 -0.139 0.000 1.198 800 L HN 0.576 nan 8.230 nan 0.000 0.425 801 E N 4.273 124.454 120.200 -0.032 0.000 2.585 801 E HA 0.157 4.504 4.350 -0.006 0.000 0.252 801 E C -0.952 175.706 176.600 0.096 0.000 0.981 801 E CA 0.739 57.134 56.400 -0.008 0.000 0.943 801 E CB 0.179 29.835 29.700 -0.072 0.000 0.923 801 E HN 0.397 nan 8.360 nan 0.000 0.486 802 F N -1.430 118.480 119.950 -0.065 0.000 2.619 802 F HA 0.577 5.100 4.527 -0.006 0.000 0.308 802 F C -0.274 175.499 175.800 -0.044 0.000 1.097 802 F CA -1.142 56.825 58.000 -0.055 0.000 0.953 802 F CB 0.816 39.786 39.000 -0.050 0.000 1.287 802 F HN 0.176 nan 8.300 nan 0.000 0.446 803 E N 1.589 121.770 120.200 -0.032 0.000 2.200 803 E HA 0.581 4.927 4.350 -0.006 0.000 0.283 803 E C -0.236 176.375 176.600 0.019 0.000 1.015 803 E CA -0.473 55.863 56.400 -0.107 0.000 0.819 803 E CB 0.517 30.194 29.700 -0.038 0.000 1.081 803 E HN 1.143 nan 8.360 nan 0.000 0.397 804 K N 2.549 122.901 120.400 -0.079 0.000 2.489 804 K HA 0.218 4.535 4.320 -0.006 0.000 0.278 804 K C 0.406 177.047 176.600 0.069 0.000 1.000 804 K CA 0.177 56.506 56.287 0.071 0.000 1.012 804 K CB -0.034 32.471 32.500 0.007 0.000 0.903 804 K HN 0.749 nan 8.250 nan 0.000 0.485 805 Q N 0.000 119.855 119.800 0.092 0.000 2.315 805 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 805 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 805 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 805 Q HN 0.000 nan 8.270 nan 0.000 0.481