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 2wct_1_B DATA FIRST_RESID 389 DATA SEQUENCE KIKACIDEVT TTLEETKFLT NKLLLFADIN GKLYHDSQNM LRGEDMSFLE DATA SEQUENCE KDAPYMVGDV ITSGDITCVV IPSKKAGGTT EMLSRALKKV PVDEYITTYP DATA SEQUENCE GQGcAGYTLE EAKTALKKCK SAFYVLPSXX XXXXXEILGT VSWNLREMLA DATA SEQUENCE HAEETRKLMP ICMDVRAIMA TIQRKYKGIK IQEGIVDYGV RFFFYTSKEP DATA SEQUENCE VASIITKLNS LNEPLVTMPI GYVTHGFNLE EAARcMRSLR APAVVSVSSP DATA SEQUENCE DAVTTYNGYL TSSS 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 389 K HA 0.000 nan 4.320 nan 0.000 0.191 389 K C 0.000 176.653 176.600 0.088 0.000 0.988 389 K CA 0.000 56.330 56.287 0.072 0.000 0.838 389 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 390 I N 3.812 124.447 120.570 0.109 0.000 2.389 390 I HA -0.015 4.156 4.170 0.000 0.000 0.295 390 I C 1.401 177.508 176.117 -0.016 0.000 1.117 390 I CA -0.042 61.303 61.300 0.075 0.000 1.317 390 I CB 0.432 38.483 38.000 0.084 0.000 1.431 390 I HN 0.560 nan 8.210 nan 0.000 0.521 391 K N 5.379 125.695 120.400 -0.140 0.000 2.025 391 K HA 0.093 4.413 4.320 0.000 0.000 0.207 391 K C 0.451 177.053 176.600 0.003 0.000 1.049 391 K CA 1.168 57.375 56.287 -0.133 0.000 0.933 391 K CB 0.236 32.526 32.500 -0.351 0.000 0.714 391 K HN 0.754 nan 8.250 nan 0.000 0.438 392 A N -1.684 121.155 122.820 0.031 0.000 2.610 392 A HA 0.511 4.831 4.320 0.000 0.000 0.291 392 A C -1.631 176.020 177.584 0.111 0.000 1.086 392 A CA -0.716 51.395 52.037 0.123 0.000 0.677 392 A CB 1.332 20.467 19.000 0.226 0.000 1.278 392 A HN 0.180 nan 8.150 nan 0.000 0.414 393 C N 1.642 121.003 119.300 0.101 0.000 2.340 393 C HA 0.697 5.157 4.460 0.000 0.000 0.323 393 C C -0.353 174.687 174.990 0.083 0.000 1.260 393 C CA -0.660 58.410 59.018 0.086 0.000 1.464 393 C CB -1.024 26.775 27.740 0.099 0.000 2.156 393 C HN 0.662 nan 8.230 nan 0.000 0.476 394 I N 6.018 126.632 120.570 0.072 0.000 2.598 394 I HA 0.141 4.311 4.170 0.000 0.000 0.284 394 I C 0.739 176.887 176.117 0.051 0.000 1.140 394 I CA 1.125 62.459 61.300 0.056 0.000 1.420 394 I CB 0.729 38.755 38.000 0.043 0.000 1.387 394 I HN 0.798 nan 8.210 nan 0.000 0.553 395 D N 2.312 122.737 120.400 0.043 0.000 2.453 395 D HA 0.069 4.709 4.640 0.000 0.000 0.256 395 D C 0.798 177.114 176.300 0.027 0.000 1.152 395 D CA -0.247 53.776 54.000 0.038 0.000 0.818 395 D CB 0.273 41.097 40.800 0.040 0.000 1.259 395 D HN 0.505 nan 8.370 nan 0.000 0.531 396 E N -1.015 119.198 120.200 0.022 0.000 4.233 396 E HA -0.118 4.232 4.350 0.000 0.000 0.400 396 E C -0.701 175.909 176.600 0.015 0.000 0.563 396 E CA 1.103 57.512 56.400 0.015 0.000 1.422 396 E CB -0.855 28.852 29.700 0.012 0.000 1.876 396 E HN 0.342 nan 8.360 nan 0.000 0.364 397 V N -0.682 119.244 119.914 0.020 0.000 2.380 397 V HA 0.642 4.763 4.120 0.000 0.000 0.286 397 V C 0.818 176.927 176.094 0.025 0.000 1.015 397 V CA 0.460 62.772 62.300 0.020 0.000 0.834 397 V CB 0.914 32.748 31.823 0.017 0.000 1.009 397 V HN 0.413 nan 8.190 nan 0.000 0.428 398 T N 1.081 115.650 114.554 0.025 0.000 7.249 398 T HA -0.197 4.154 4.350 0.000 0.000 0.292 398 T C 0.448 175.168 174.700 0.035 0.000 2.129 398 T CA 0.927 63.045 62.100 0.030 0.000 3.582 398 T CB -2.135 66.752 68.868 0.031 0.000 1.246 398 T HN 2.043 nan 8.240 nan 0.000 0.778 399 T N 1.252 115.826 114.554 0.034 0.000 3.050 399 T HA 0.664 5.014 4.350 0.000 0.000 0.310 399 T C -0.311 174.400 174.700 0.017 0.000 0.978 399 T CA -0.049 62.071 62.100 0.033 0.000 1.013 399 T CB 1.850 70.754 68.868 0.061 0.000 1.000 399 T HN 1.094 nan 8.240 nan 0.000 0.447 400 T N 0.693 115.244 114.554 -0.005 0.000 2.932 400 T HA 0.567 4.917 4.350 0.000 0.000 0.289 400 T C 1.093 175.756 174.700 -0.061 0.000 1.039 400 T CA -1.019 61.067 62.100 -0.024 0.000 1.024 400 T CB 1.697 70.550 68.868 -0.024 0.000 1.090 400 T HN 0.361 nan 8.240 nan 0.000 0.496 401 L N 1.014 122.199 121.223 -0.063 0.000 2.046 401 L HA -0.041 4.299 4.340 0.000 0.000 0.208 401 L C 2.488 179.261 176.870 -0.162 0.000 1.077 401 L CA 1.793 56.579 54.840 -0.091 0.000 0.747 401 L CB -0.920 41.101 42.059 -0.063 0.000 0.896 401 L HN 0.813 nan 8.230 nan 0.000 0.432 402 E N -0.446 119.654 120.200 -0.167 0.000 2.150 402 E HA -0.278 4.072 4.350 0.000 0.000 0.193 402 E C 1.955 178.299 176.600 -0.426 0.000 0.985 402 E CA 1.401 57.646 56.400 -0.259 0.000 0.814 402 E CB -0.522 29.077 29.700 -0.169 0.000 0.752 402 E HN 0.750 nan 8.360 nan 0.000 0.466 403 E N 1.080 121.128 120.200 -0.252 0.000 2.072 403 E HA -0.120 4.230 4.350 0.000 0.000 0.190 403 E C 1.978 178.450 176.600 -0.213 0.000 0.982 403 E CA 1.739 58.040 56.400 -0.166 0.000 0.803 403 E CB 0.068 29.757 29.700 -0.017 0.000 0.755 403 E HN 0.378 nan 8.360 nan 0.000 0.453 404 T N -1.334 113.074 114.554 -0.244 0.000 2.995 404 T HA -0.007 4.343 4.350 0.000 0.000 0.269 404 T C 1.635 176.128 174.700 -0.345 0.000 1.091 404 T CA 0.549 62.458 62.100 -0.317 0.000 1.128 404 T CB -0.094 68.572 68.868 -0.336 0.000 0.891 404 T HN 0.031 nan 8.240 nan 0.000 0.492 405 K N 0.039 120.210 120.400 -0.382 0.000 2.360 405 K HA 0.026 4.346 4.320 0.000 0.000 0.201 405 K C 1.394 177.829 176.600 -0.274 0.000 1.046 405 K CA 0.909 56.987 56.287 -0.348 0.000 0.945 405 K CB -0.296 31.980 32.500 -0.374 0.000 0.750 405 K HN 0.372 nan 8.250 nan 0.000 0.464 406 F N 0.410 120.286 119.950 -0.123 0.000 2.259 406 F HA -0.108 4.418 4.527 -0.001 0.000 0.298 406 F C 1.979 177.705 175.800 -0.123 0.000 1.088 406 F CA 0.587 58.524 58.000 -0.105 0.000 1.358 406 F CB -0.286 38.661 39.000 -0.089 0.000 1.040 406 F HN -0.032 nan 8.300 nan 0.000 0.505 407 L N -1.109 120.104 121.223 -0.017 0.000 2.131 407 L HA 0.064 4.404 4.340 0.000 0.000 0.206 407 L C 0.807 177.608 176.870 -0.116 0.000 1.087 407 L CA 1.536 56.312 54.840 -0.107 0.000 0.767 407 L CB -0.643 41.240 42.059 -0.294 0.000 0.917 407 L HN 0.232 nan 8.230 nan 0.000 0.441 408 T N -2.823 111.637 114.554 -0.156 0.000 2.893 408 T HA 0.198 4.548 4.350 0.000 0.000 0.337 408 T C -0.104 174.524 174.700 -0.121 0.000 1.587 408 T CA -0.498 61.528 62.100 -0.124 0.000 1.066 408 T CB 1.282 70.090 68.868 -0.099 0.000 1.414 408 T HN -0.012 nan 8.240 nan 0.000 0.488 409 N N 0.703 119.344 118.700 -0.098 0.000 2.193 409 N HA 0.319 5.060 4.740 0.000 0.000 0.210 409 N C -0.295 175.182 175.510 -0.054 0.000 1.215 409 N CA -0.080 52.922 53.050 -0.079 0.000 0.901 409 N CB 0.523 38.967 38.487 -0.071 0.000 1.060 409 N HN 0.458 nan 8.380 nan 0.000 0.508 410 K N 0.978 121.333 120.400 -0.074 0.000 2.451 410 K HA 0.169 4.489 4.320 0.000 0.000 0.280 410 K C -0.588 176.068 176.600 0.094 0.000 1.020 410 K CA 0.392 56.655 56.287 -0.040 0.000 1.008 410 K CB 0.760 33.114 32.500 -0.243 0.000 0.917 410 K HN 0.117 nan 8.250 nan 0.000 0.478 411 L N 3.500 124.814 121.223 0.152 0.000 2.342 411 L HA 0.451 4.791 4.340 0.000 0.000 0.271 411 L C -0.815 176.140 176.870 0.142 0.000 1.008 411 L CA -1.262 53.667 54.840 0.148 0.000 0.818 411 L CB 1.225 43.311 42.059 0.045 0.000 1.296 411 L HN 0.366 nan 8.230 nan 0.000 0.427 412 L N 3.902 125.126 121.223 0.002 0.000 2.295 412 L HA 0.528 4.868 4.340 0.000 0.000 0.281 412 L C -0.698 175.794 176.870 -0.630 0.000 1.018 412 L CA 0.065 54.717 54.840 -0.313 0.000 0.841 412 L CB 0.849 42.655 42.059 -0.421 0.000 1.218 412 L HN 0.412 nan 8.230 nan 0.000 0.424 413 L N 4.206 125.100 121.223 -0.548 0.000 2.344 413 L HA 0.591 4.931 4.340 0.000 0.000 0.272 413 L C -0.938 175.515 176.870 -0.695 0.000 1.035 413 L CA -0.634 53.868 54.840 -0.563 0.000 0.807 413 L CB 1.309 43.251 42.059 -0.196 0.000 1.237 413 L HN 0.338 nan 8.230 nan 0.000 0.442 414 F N 0.579 120.504 119.950 -0.042 0.000 2.495 414 F HA 0.787 5.314 4.527 0.000 0.000 0.327 414 F C 0.294 176.196 175.800 0.171 0.000 1.103 414 F CA -0.612 57.349 58.000 -0.065 0.000 0.949 414 F CB 1.831 40.642 39.000 -0.316 0.000 1.142 414 F HN 0.456 nan 8.300 nan 0.000 0.457 415 A N 1.382 124.419 122.820 0.362 0.000 2.485 415 A HA 0.773 5.093 4.320 0.000 0.000 0.292 415 A C -1.255 176.561 177.584 0.387 0.000 1.147 415 A CA -0.771 51.473 52.037 0.346 0.000 0.750 415 A CB 1.211 20.272 19.000 0.101 0.000 1.331 415 A HN 0.747 nan 8.150 nan 0.000 0.419 416 D N -0.577 119.960 120.400 0.228 0.000 2.529 416 D HA 0.412 5.053 4.640 0.000 0.000 0.273 416 D C 1.051 177.444 176.300 0.155 0.000 1.197 416 D CA -0.662 53.444 54.000 0.177 0.000 1.070 416 D CB 0.272 41.085 40.800 0.023 0.000 1.134 416 D HN 0.154 nan 8.370 nan 0.000 0.590 417 I N 0.157 120.807 120.570 0.134 0.000 2.163 417 I HA -0.243 3.927 4.170 0.000 0.000 0.243 417 I C 1.642 177.849 176.117 0.151 0.000 1.085 417 I CA 1.298 62.684 61.300 0.142 0.000 1.347 417 I CB -1.195 36.863 38.000 0.097 0.000 1.044 417 I HN 0.445 nan 8.210 nan 0.000 0.408 418 N N 0.743 119.502 118.700 0.098 0.000 2.289 418 N HA -0.116 4.624 4.740 0.000 0.000 0.184 418 N C 1.638 177.219 175.510 0.119 0.000 1.016 418 N CA 1.554 54.647 53.050 0.072 0.000 0.872 418 N CB 0.068 38.575 38.487 0.033 0.000 0.973 418 N HN 0.561 nan 8.380 nan 0.000 0.433 419 G N 0.412 109.310 108.800 0.164 0.000 2.192 419 G HA2 -0.206 3.755 3.960 0.000 0.000 0.193 419 G HA3 -0.206 3.755 3.960 0.000 0.000 0.193 419 G C -0.003 174.938 174.900 0.068 0.000 0.999 419 G CA -0.358 44.855 45.100 0.189 0.000 0.659 419 G HN 0.271 nan 8.290 nan 0.000 0.503 420 K N 1.384 121.807 120.400 0.039 0.000 2.339 420 K HA 0.498 4.818 4.320 0.000 0.000 0.286 420 K C 0.752 177.359 176.600 0.013 0.000 1.050 420 K CA -0.506 55.783 56.287 0.003 0.000 0.956 420 K CB 0.259 32.746 32.500 -0.021 0.000 0.990 420 K HN 0.290 nan 8.250 nan 0.000 0.475 421 L N 4.347 125.586 121.223 0.026 0.000 2.452 421 L HA 0.070 4.411 4.340 0.000 0.000 0.267 421 L C 0.273 177.213 176.870 0.117 0.000 1.188 421 L CA -0.417 54.480 54.840 0.096 0.000 0.821 421 L CB 0.077 42.170 42.059 0.057 0.000 1.102 421 L HN 0.525 nan 8.230 nan 0.000 0.470 422 Y N 1.311 121.669 120.300 0.096 0.000 2.457 422 Y HA -0.070 4.480 4.550 0.000 0.000 0.341 422 Y C 1.645 177.625 175.900 0.134 0.000 1.240 422 Y CA 0.355 58.535 58.100 0.134 0.000 1.437 422 Y CB 0.216 38.783 38.460 0.179 0.000 1.328 422 Y HN 0.485 nan 8.280 nan 0.000 0.588 423 H N 1.032 120.202 119.070 0.168 0.000 2.319 423 H HA -0.224 4.332 4.556 0.000 0.000 0.297 423 H C 1.100 176.500 175.328 0.119 0.000 1.097 423 H CA 2.392 58.503 56.048 0.105 0.000 1.285 423 H CB 0.282 30.088 29.762 0.074 0.000 1.368 423 H HN 0.787 nan 8.280 nan 0.000 0.495 424 D N -0.425 120.125 120.400 0.250 0.000 2.144 424 D HA -0.088 4.552 4.640 0.000 0.000 0.199 424 D C 2.273 178.636 176.300 0.105 0.000 0.984 424 D CA 0.994 55.093 54.000 0.165 0.000 0.834 424 D CB -0.162 40.761 40.800 0.205 0.000 0.955 424 D HN 0.232 nan 8.370 nan 0.000 0.465 425 S N -0.036 115.752 115.700 0.145 0.000 2.461 425 S HA -0.102 4.368 4.470 0.000 0.000 0.228 425 S C 1.774 176.389 174.600 0.025 0.000 1.005 425 S CA 0.389 58.632 58.200 0.071 0.000 0.942 425 S CB 0.131 63.381 63.200 0.083 0.000 0.776 425 S HN 0.156 nan 8.310 nan 0.000 0.514 426 Q N 2.145 121.955 119.800 0.016 0.000 2.123 426 Q HA 0.060 4.400 4.340 0.000 0.000 0.199 426 Q C 1.510 177.473 176.000 -0.061 0.000 0.966 426 Q CA 1.180 56.964 55.803 -0.032 0.000 0.845 426 Q CB -0.150 28.550 28.738 -0.064 0.000 0.907 426 Q HN 0.328 nan 8.270 nan 0.000 0.439 427 N N -0.641 118.010 118.700 -0.082 0.000 2.396 427 N HA -0.064 4.676 4.740 0.000 0.000 0.180 427 N C 1.262 176.751 175.510 -0.035 0.000 1.028 427 N CA 0.867 53.873 53.050 -0.073 0.000 0.893 427 N CB -0.076 38.363 38.487 -0.081 0.000 0.967 427 N HN 0.370 nan 8.380 nan 0.000 0.440 428 M N 0.348 119.935 119.600 -0.022 0.000 2.460 428 M HA 0.006 4.486 4.480 0.000 0.000 0.263 428 M C 0.179 176.471 176.300 -0.013 0.000 1.071 428 M CA 0.522 55.813 55.300 -0.015 0.000 1.096 428 M CB 0.025 32.616 32.600 -0.016 0.000 1.408 428 M HN 0.001 nan 8.290 nan 0.000 0.463 429 L N 0.857 122.073 121.223 -0.012 0.000 2.417 429 L HA 0.113 4.453 4.340 0.000 0.000 0.268 429 L C 0.600 177.466 176.870 -0.007 0.000 1.158 429 L CA -0.146 54.692 54.840 -0.003 0.000 0.819 429 L CB 0.379 42.440 42.059 0.002 0.000 1.112 429 L HN 0.092 nan 8.230 nan 0.000 0.458 430 R N 2.411 122.910 120.500 -0.001 0.000 2.835 430 R HA 0.216 4.556 4.340 0.000 0.000 0.290 430 R C 0.377 176.678 176.300 0.002 0.000 1.410 430 R CA -0.050 56.047 56.100 -0.005 0.000 1.590 430 R CB 0.889 31.183 30.300 -0.010 0.000 1.288 430 R HN 0.959 nan 8.270 nan 0.000 0.637 431 G N 1.613 110.416 108.800 0.005 0.000 2.295 431 G HA2 -0.323 3.637 3.960 0.000 0.000 0.287 431 G HA3 -0.323 3.637 3.960 0.000 0.000 0.287 431 G C -0.152 174.761 174.900 0.021 0.000 1.055 431 G CA 0.354 45.461 45.100 0.011 0.000 0.922 431 G HN 0.407 nan 8.290 nan 0.000 0.503 432 E N -0.363 119.857 120.200 0.033 0.000 2.318 432 E HA 0.446 4.796 4.350 0.000 0.000 0.265 432 E C 0.115 176.765 176.600 0.082 0.000 1.069 432 E CA -0.656 55.777 56.400 0.054 0.000 0.893 432 E CB 0.799 30.538 29.700 0.065 0.000 1.076 432 E HN 0.236 nan 8.360 nan 0.000 0.414 433 D N 1.713 122.175 120.400 0.104 0.000 2.348 433 D HA -0.011 4.629 4.640 0.000 0.000 0.259 433 D C -0.269 176.183 176.300 0.254 0.000 1.296 433 D CA 0.164 54.247 54.000 0.138 0.000 0.931 433 D CB 0.384 41.255 40.800 0.119 0.000 1.067 433 D HN 0.202 nan 8.370 nan 0.000 0.503 434 M N 2.622 122.306 119.600 0.139 0.000 2.738 434 M HA 0.083 4.563 4.480 0.000 0.000 0.295 434 M C 1.108 177.360 176.300 -0.080 0.000 1.266 434 M CA 0.039 55.347 55.300 0.013 0.000 0.985 434 M CB -0.101 32.474 32.600 -0.042 0.000 1.365 434 M HN 0.249 nan 8.290 nan 0.000 0.492 435 S N 0.646 116.385 115.700 0.065 0.000 2.446 435 S HA -0.039 4.431 4.470 0.000 0.000 0.225 435 S C 1.516 176.152 174.600 0.060 0.000 1.016 435 S CA 0.466 58.696 58.200 0.050 0.000 0.943 435 S CB -0.259 62.994 63.200 0.088 0.000 0.786 435 S HN 0.664 nan 8.310 nan 0.000 0.508 436 F N 1.142 121.118 119.950 0.043 0.000 2.269 436 F HA 0.105 4.632 4.527 0.000 0.000 0.301 436 F C 1.633 177.490 175.800 0.096 0.000 1.082 436 F CA 0.412 58.446 58.000 0.057 0.000 1.360 436 F CB -0.580 38.444 39.000 0.041 0.000 1.041 436 F HN 0.092 nan 8.300 nan 0.000 0.512 437 L N 0.485 121.310 121.223 -0.664 0.000 2.240 437 L HA 0.056 4.396 4.340 0.000 0.000 0.211 437 L C 2.108 178.977 176.870 -0.002 0.000 1.106 437 L CA 1.472 56.065 54.840 -0.412 0.000 0.793 437 L CB -0.752 40.934 42.059 -0.622 0.000 0.927 437 L HN 0.171 nan 8.230 nan 0.000 0.446 438 E N -1.251 118.924 120.200 -0.041 0.000 2.447 438 E HA -0.084 4.266 4.350 0.000 0.000 0.195 438 E C 1.876 178.480 176.600 0.007 0.000 1.028 438 E CA 0.278 56.681 56.400 0.005 0.000 0.876 438 E CB 0.227 29.918 29.700 -0.016 0.000 0.885 438 E HN 0.102 nan 8.360 nan 0.000 0.500 439 K N 0.144 120.567 120.400 0.037 0.000 2.288 439 K HA -0.039 4.281 4.320 0.000 0.000 0.201 439 K C 0.119 176.728 176.600 0.015 0.000 1.048 439 K CA 1.245 57.557 56.287 0.041 0.000 0.956 439 K CB 0.260 32.810 32.500 0.085 0.000 0.746 439 K HN 0.080 nan 8.250 nan 0.000 0.461 440 D N -0.884 119.521 120.400 0.010 0.000 2.513 440 D HA 0.188 4.829 4.640 0.000 0.000 0.222 440 D C -0.775 175.149 176.300 -0.627 0.000 1.210 440 D CA -0.113 53.810 54.000 -0.128 0.000 0.825 440 D CB 0.862 41.717 40.800 0.091 0.000 1.037 440 D HN 0.114 nan 8.370 nan 0.000 0.506 441 A N 2.013 124.508 122.820 -0.542 0.000 2.407 441 A HA 0.488 4.808 4.320 0.000 0.000 0.248 441 A C -1.840 175.525 177.584 -0.365 0.000 1.082 441 A CA -0.826 50.833 52.037 -0.630 0.000 0.785 441 A CB -0.014 18.873 19.000 -0.189 0.000 1.020 441 A HN 0.008 nan 8.150 nan 0.000 0.489 442 P HA 0.493 nan 4.420 nan 0.000 0.279 442 P C -1.310 175.768 177.300 -0.370 0.000 1.252 442 P CA -0.005 62.939 63.100 -0.259 0.000 0.811 442 P CB 0.447 32.093 31.700 -0.091 0.000 1.035 443 Y N -0.685 119.628 120.300 0.022 0.000 2.587 443 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 443 Y C 0.948 176.868 175.900 0.034 0.000 1.065 443 Y CA -1.028 57.089 58.100 0.030 0.000 1.126 443 Y CB 1.394 39.875 38.460 0.035 0.000 1.279 443 Y HN 0.160 nan 8.280 nan 0.000 0.489 444 M N 0.508 120.240 119.600 0.220 0.000 2.471 444 M HA 0.416 4.896 4.480 0.000 0.000 0.309 444 M C -0.817 175.560 176.300 0.128 0.000 1.186 444 M CA -0.866 54.515 55.300 0.135 0.000 1.008 444 M CB 1.298 33.958 32.600 0.099 0.000 1.551 444 M HN 0.277 nan 8.290 nan 0.000 0.477 445 V N 2.218 122.190 119.914 0.097 0.000 2.485 445 V HA 0.280 4.400 4.120 0.000 0.000 0.287 445 V C 0.972 177.104 176.094 0.064 0.000 1.022 445 V CA 1.553 63.902 62.300 0.082 0.000 1.067 445 V CB 0.075 31.943 31.823 0.075 0.000 0.967 445 V HN 1.129 nan 8.190 nan 0.000 0.479 446 G N 4.068 112.899 108.800 0.053 0.000 2.179 446 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 446 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 446 G C -0.161 174.761 174.900 0.035 0.000 0.990 446 G CA -0.179 44.944 45.100 0.037 0.000 0.646 446 G HN 0.661 nan 8.290 nan 0.000 0.517 447 D N 0.696 121.121 120.400 0.041 0.000 2.383 447 D HA 0.461 5.101 4.640 0.000 0.000 0.252 447 D C 0.441 176.717 176.300 -0.040 0.000 1.166 447 D CA 0.202 54.222 54.000 0.033 0.000 0.879 447 D CB 1.681 42.541 40.800 0.100 0.000 1.164 447 D HN 0.153 nan 8.370 nan 0.000 0.462 448 V N 4.365 124.271 119.914 -0.013 0.000 2.370 448 V HA 0.388 4.508 4.120 0.000 0.000 0.283 448 V C 0.215 176.304 176.094 -0.008 0.000 1.023 448 V CA -0.697 61.590 62.300 -0.022 0.000 0.857 448 V CB 1.067 32.893 31.823 0.004 0.000 0.985 448 V HN 0.297 nan 8.190 nan 0.000 0.443 449 I N 4.195 124.753 120.570 -0.021 0.000 2.406 449 I HA 0.584 4.754 4.170 0.000 0.000 0.290 449 I C 0.124 176.329 176.117 0.146 0.000 0.999 449 I CA 0.062 61.405 61.300 0.070 0.000 1.124 449 I CB 2.163 40.178 38.000 0.024 0.000 1.289 449 I HN 0.553 nan 8.210 nan 0.000 0.441 450 T N 2.959 117.580 114.554 0.112 0.000 2.861 450 T HA 0.505 4.855 4.350 0.000 0.000 0.287 450 T C -0.373 174.225 174.700 -0.170 0.000 1.003 450 T CA -0.838 61.270 62.100 0.014 0.000 0.977 450 T CB 1.630 70.507 68.868 0.015 0.000 0.996 450 T HN 0.444 nan 8.240 nan 0.000 0.448 451 S N 2.044 117.500 115.700 -0.407 0.000 2.279 451 S HA 0.580 5.050 4.470 0.000 0.000 0.176 451 S C 0.859 175.241 174.600 -0.362 0.000 1.554 451 S CA 0.418 58.244 58.200 -0.623 0.000 1.242 451 S CB -0.654 61.588 63.200 -1.598 0.000 1.163 451 S HN 1.380 nan 8.310 nan 0.000 0.449 452 G N 4.366 113.045 108.800 -0.202 0.000 2.609 452 G HA2 -0.288 3.672 3.960 0.000 0.000 0.288 452 G HA3 -0.288 3.672 3.960 0.000 0.000 0.288 452 G C 0.390 175.237 174.900 -0.088 0.000 1.211 452 G CA 0.654 45.678 45.100 -0.126 0.000 0.963 452 G HN 0.562 nan 8.290 nan 0.000 0.541 453 D N 0.886 121.241 120.400 -0.075 0.000 2.271 453 D HA 0.174 4.814 4.640 0.000 0.000 0.206 453 D C 1.437 177.737 176.300 -0.001 0.000 0.967 453 D CA 0.335 54.311 54.000 -0.039 0.000 0.867 453 D CB 0.065 40.841 40.800 -0.041 0.000 0.960 453 D HN 0.452 nan 8.370 nan 0.000 0.509 454 I N 1.515 122.071 120.570 -0.023 0.000 2.505 454 I HA 0.006 4.176 4.170 0.000 0.000 0.287 454 I C 0.038 176.189 176.117 0.058 0.000 1.104 454 I CA 0.590 61.909 61.300 0.033 0.000 1.387 454 I CB 0.686 38.730 38.000 0.073 0.000 1.404 454 I HN -0.284 nan 8.210 nan 0.000 0.528 455 T N 5.283 119.889 114.554 0.086 0.000 2.812 455 T HA 0.487 4.838 4.350 0.000 0.000 0.282 455 T C -0.656 174.032 174.700 -0.019 0.000 0.990 455 T CA -0.523 61.618 62.100 0.068 0.000 0.960 455 T CB 0.943 69.888 68.868 0.128 0.000 0.948 455 T HN 0.489 nan 8.240 nan 0.000 0.438 456 C N 2.613 121.909 119.300 -0.006 0.000 2.455 456 C HA 0.851 5.311 4.460 0.000 0.000 0.320 456 C C 0.058 174.989 174.990 -0.099 0.000 1.226 456 C CA -0.861 58.108 59.018 -0.082 0.000 1.569 456 C CB 1.116 28.819 27.740 -0.061 0.000 2.200 456 C HN 0.781 nan 8.230 nan 0.000 0.491 457 V N 3.778 123.639 119.914 -0.088 0.000 2.588 457 V HA 0.579 4.699 4.120 0.000 0.000 0.304 457 V C -0.605 175.511 176.094 0.038 0.000 1.042 457 V CA -0.288 61.997 62.300 -0.024 0.000 0.877 457 V CB 2.101 33.931 31.823 0.012 0.000 0.996 457 V HN 0.736 nan 8.190 nan 0.000 0.425 458 V N 8.275 128.191 119.914 0.003 0.000 2.405 458 V HA 0.322 4.442 4.120 0.000 0.000 0.264 458 V C 0.340 176.483 176.094 0.082 0.000 1.048 458 V CA 0.037 62.374 62.300 0.061 0.000 0.966 458 V CB 0.642 32.495 31.823 0.050 0.000 1.015 458 V HN 0.740 nan 8.190 nan 0.000 0.477 459 I N 5.035 125.667 120.570 0.104 0.000 2.676 459 I HA 0.711 4.881 4.170 0.000 0.000 0.309 459 I C -2.285 173.897 176.117 0.108 0.000 0.990 459 I CA -2.576 58.742 61.300 0.030 0.000 1.168 459 I CB 1.559 39.459 38.000 -0.165 0.000 1.343 459 I HN 0.329 nan 8.210 nan 0.000 0.482 460 P HA 0.094 nan 4.420 nan 0.000 0.274 460 P C -0.720 176.741 177.300 0.270 0.000 1.231 460 P CA -0.338 62.865 63.100 0.171 0.000 0.790 460 P CB 1.255 33.052 31.700 0.162 0.000 0.951 461 S N 0.884 116.694 115.700 0.184 0.000 2.438 461 S HA 0.142 4.612 4.470 0.000 0.000 0.293 461 S C 1.195 175.773 174.600 -0.036 0.000 1.141 461 S CA -0.636 57.643 58.200 0.130 0.000 1.080 461 S CB 0.140 63.403 63.200 0.105 0.000 0.978 461 S HN 0.395 nan 8.310 nan 0.000 0.479 462 K N 3.873 124.099 120.400 -0.291 0.000 2.097 462 K HA -0.091 4.229 4.320 0.000 0.000 0.205 462 K C 1.814 178.289 176.600 -0.209 0.000 1.050 462 K CA 1.472 57.473 56.287 -0.476 0.000 0.938 462 K CB -0.052 31.855 32.500 -0.988 0.000 0.718 462 K HN 0.735 nan 8.250 nan 0.000 0.442 463 K N -0.721 119.602 120.400 -0.129 0.000 2.283 463 K HA -0.023 4.297 4.320 0.000 0.000 0.202 463 K C 1.428 178.013 176.600 -0.025 0.000 1.048 463 K CA 1.269 57.525 56.287 -0.051 0.000 0.948 463 K CB 0.059 32.547 32.500 -0.021 0.000 0.742 463 K HN 0.021 nan 8.250 nan 0.000 0.458 464 A N 0.715 123.521 122.820 -0.023 0.000 2.345 464 A HA 0.445 4.765 4.320 0.000 0.000 0.225 464 A C 1.411 178.993 177.584 -0.003 0.000 1.243 464 A CA 0.201 52.237 52.037 -0.001 0.000 0.875 464 A CB -0.134 18.877 19.000 0.017 0.000 0.929 464 A HN 0.523 nan 8.150 nan 0.000 0.502 465 G N -1.566 107.220 108.800 -0.025 0.000 2.201 465 G HA2 -0.021 3.939 3.960 0.000 0.000 0.212 465 G HA3 -0.021 3.939 3.960 0.000 0.000 0.212 465 G C 0.778 175.670 174.900 -0.013 0.000 0.994 465 G CA 0.015 45.104 45.100 -0.018 0.000 0.644 465 G HN 1.420 nan 8.290 nan 0.000 0.508 466 G N 0.841 109.635 108.800 -0.011 0.000 2.391 466 G HA2 0.534 4.494 3.960 0.000 0.000 0.234 466 G HA3 0.534 4.494 3.960 0.000 0.000 0.234 466 G C 0.604 175.545 174.900 0.068 0.000 1.284 466 G CA 1.382 46.516 45.100 0.057 0.000 0.873 466 G HN 1.400 nan 8.290 nan 0.000 0.549 467 T N -1.059 113.583 114.554 0.146 0.000 2.948 467 T HA 0.465 4.815 4.350 0.000 0.000 0.285 467 T C 1.536 176.394 174.700 0.264 0.000 1.019 467 T CA -0.022 62.173 62.100 0.159 0.000 1.013 467 T CB 1.476 70.392 68.868 0.080 0.000 1.117 467 T HN 0.277 nan 8.240 nan 0.000 0.533 468 T N 0.786 115.461 114.554 0.202 0.000 2.788 468 T HA -0.071 4.279 4.350 0.000 0.000 0.268 468 T C 1.648 176.347 174.700 -0.001 0.000 1.044 468 T CA 1.584 63.741 62.100 0.096 0.000 1.139 468 T CB -0.382 68.525 68.868 0.065 0.000 0.867 468 T HN 0.721 nan 8.240 nan 0.000 0.454 469 E N 1.045 121.259 120.200 0.023 0.000 2.106 469 E HA 0.045 4.395 4.350 0.000 0.000 0.192 469 E C 2.116 178.716 176.600 0.000 0.000 0.984 469 E CA 0.860 57.264 56.400 0.006 0.000 0.806 469 E CB -0.378 29.332 29.700 0.017 0.000 0.750 469 E HN 0.444 nan 8.360 nan 0.000 0.458 470 M N -0.285 119.329 119.600 0.023 0.000 2.132 470 M HA -0.096 4.384 4.480 0.000 0.000 0.263 470 M C 2.073 178.364 176.300 -0.015 0.000 1.065 470 M CA 0.917 56.232 55.300 0.025 0.000 1.122 470 M CB -0.083 32.556 32.600 0.066 0.000 1.365 470 M HN 0.167 nan 8.290 nan 0.000 0.411 471 L N -0.774 120.405 121.223 -0.074 0.000 2.027 471 L HA -0.115 4.225 4.340 0.000 0.000 0.206 471 L C 2.468 179.230 176.870 -0.179 0.000 1.074 471 L CA 1.734 56.443 54.840 -0.219 0.000 0.745 471 L CB -0.692 41.028 42.059 -0.565 0.000 0.898 471 L HN 0.120 nan 8.230 nan 0.000 0.433 472 S N -0.846 114.771 115.700 -0.139 0.000 2.400 472 S HA -0.226 4.244 4.470 0.000 0.000 0.232 472 S C 2.228 176.801 174.600 -0.045 0.000 1.025 472 S CA 1.458 59.604 58.200 -0.089 0.000 0.993 472 S CB -0.296 62.867 63.200 -0.062 0.000 0.808 472 S HN 0.471 nan 8.310 nan 0.000 0.478 473 R N 0.165 120.645 120.500 -0.032 0.000 2.115 473 R HA 0.101 4.441 4.340 0.000 0.000 0.226 473 R C 2.257 178.553 176.300 -0.007 0.000 1.100 473 R CA 1.101 57.195 56.100 -0.010 0.000 0.980 473 R CB -0.351 29.949 30.300 0.000 0.000 0.875 473 R HN 0.389 nan 8.270 nan 0.000 0.445 474 A N 0.256 123.064 122.820 -0.020 0.000 1.968 474 A HA -0.066 4.254 4.320 0.000 0.000 0.217 474 A C 1.860 179.439 177.584 -0.009 0.000 1.169 474 A CA 0.784 52.815 52.037 -0.011 0.000 0.638 474 A CB -0.205 18.785 19.000 -0.017 0.000 0.812 474 A HN 0.253 nan 8.150 nan 0.000 0.446 475 L N -0.453 120.754 121.223 -0.026 0.000 2.217 475 L HA -0.031 4.309 4.340 0.000 0.000 0.211 475 L C 2.127 179.018 176.870 0.034 0.000 1.107 475 L CA 1.544 56.384 54.840 0.000 0.000 0.783 475 L CB -0.229 41.810 42.059 -0.033 0.000 0.919 475 L HN 0.262 nan 8.230 nan 0.000 0.442 476 K N -0.772 119.641 120.400 0.023 0.000 2.439 476 K HA -0.060 4.260 4.320 0.000 0.000 0.197 476 K C 1.668 178.285 176.600 0.028 0.000 1.041 476 K CA 0.535 56.840 56.287 0.030 0.000 0.970 476 K CB 0.089 32.602 32.500 0.021 0.000 0.773 476 K HN 0.216 nan 8.250 nan 0.000 0.479 477 K N 0.514 120.927 120.400 0.023 0.000 2.418 477 K HA 0.054 4.375 4.320 0.000 0.000 0.195 477 K C 0.112 176.726 176.600 0.023 0.000 1.035 477 K CA 0.219 56.520 56.287 0.023 0.000 1.003 477 K CB 0.468 32.981 32.500 0.021 0.000 0.793 477 K HN -0.083 nan 8.250 nan 0.000 0.494 478 V N 4.609 124.532 119.914 0.016 0.000 2.555 478 V HA 0.067 4.187 4.120 0.000 0.000 0.286 478 V C -2.053 174.070 176.094 0.049 0.000 1.044 478 V CA -1.631 60.669 62.300 0.000 0.000 1.026 478 V CB 0.654 32.429 31.823 -0.079 0.000 0.981 478 V HN 0.139 nan 8.190 nan 0.000 0.480 479 P HA 0.103 nan 4.420 nan 0.000 0.271 479 P C -0.333 177.072 177.300 0.175 0.000 1.226 479 P CA -0.129 63.040 63.100 0.114 0.000 0.765 479 P CB 0.589 32.355 31.700 0.111 0.000 0.835 480 V N 4.560 124.535 119.914 0.102 0.000 2.479 480 V HA -0.006 4.114 4.120 0.000 0.000 0.284 480 V C 0.849 176.974 176.094 0.052 0.000 0.981 480 V CA 1.215 63.560 62.300 0.075 0.000 1.139 480 V CB -1.010 30.825 31.823 0.020 0.000 0.947 480 V HN 0.699 nan 8.190 nan 0.000 0.468 481 D N 2.735 123.173 120.400 0.064 0.000 2.851 481 D HA 0.310 4.951 4.640 0.000 0.000 0.339 481 D C -1.008 175.136 176.300 -0.259 0.000 1.347 481 D CA -0.689 53.215 54.000 -0.160 0.000 0.888 481 D CB 2.008 42.593 40.800 -0.358 0.000 1.431 481 D HN 0.556 nan 8.370 nan 0.000 0.509 482 E N 0.397 120.390 120.200 -0.345 0.000 2.174 482 E HA 0.454 4.804 4.350 0.000 0.000 0.282 482 E C -1.147 175.284 176.600 -0.280 0.000 0.992 482 E CA -0.224 56.081 56.400 -0.157 0.000 0.803 482 E CB 1.215 30.962 29.700 0.078 0.000 1.090 482 E HN 0.195 nan 8.360 nan 0.000 0.396 483 Y N 1.342 121.686 120.300 0.073 0.000 2.512 483 Y HA 0.446 4.996 4.550 0.000 0.000 0.348 483 Y C -0.491 175.592 175.900 0.305 0.000 0.990 483 Y CA -1.142 57.057 58.100 0.166 0.000 1.033 483 Y CB 1.306 39.877 38.460 0.185 0.000 1.259 483 Y HN 0.362 nan 8.280 nan 0.000 0.461 484 I N 1.970 122.765 120.570 0.375 0.000 2.321 484 I HA 0.507 4.677 4.170 0.000 0.000 0.291 484 I C 0.187 176.404 176.117 0.166 0.000 0.998 484 I CA 0.164 61.623 61.300 0.265 0.000 1.227 484 I CB 1.444 39.524 38.000 0.133 0.000 1.368 484 I HN 0.626 nan 8.210 nan 0.000 0.466 485 T N 3.273 117.892 114.554 0.108 0.000 2.696 485 T HA 0.716 5.066 4.350 0.000 0.000 0.291 485 T C -0.305 174.350 174.700 -0.074 0.000 1.095 485 T CA -0.346 61.741 62.100 -0.022 0.000 1.026 485 T CB 1.415 70.240 68.868 -0.072 0.000 1.390 485 T HN 0.675 nan 8.240 nan 0.000 0.513 486 T N -0.593 113.935 114.554 -0.044 0.000 2.841 486 T HA 0.670 5.020 4.350 0.000 0.000 0.276 486 T C -1.107 173.546 174.700 -0.078 0.000 1.003 486 T CA -0.612 61.459 62.100 -0.048 0.000 0.995 486 T CB 0.448 69.369 68.868 0.089 0.000 1.260 486 T HN 0.466 nan 8.240 nan 0.000 0.581 487 Y N 2.411 122.734 120.300 0.037 0.000 2.359 487 Y HA 0.375 4.925 4.550 -0.000 0.000 0.334 487 Y C -1.933 173.829 175.900 -0.231 0.000 1.058 487 Y CA -2.083 55.961 58.100 -0.094 0.000 1.244 487 Y CB 0.496 38.907 38.460 -0.081 0.000 1.187 487 Y HN 0.397 nan 8.280 nan 0.000 0.510 488 P HA 0.173 nan 4.420 nan 0.000 0.275 488 P C 0.115 177.087 177.300 -0.545 0.000 1.227 488 P CA -0.006 62.479 63.100 -1.025 0.000 0.781 488 P CB 1.185 31.905 31.700 -1.633 0.000 0.906 489 G N 1.965 110.434 108.800 -0.552 0.000 2.422 489 G HA2 -0.147 3.813 3.960 0.000 0.000 0.290 489 G HA3 -0.147 3.813 3.960 0.000 0.000 0.290 489 G C -0.468 174.518 174.900 0.142 0.000 1.059 489 G CA -0.477 44.574 45.100 -0.081 0.000 1.242 489 G HN 0.569 nan 8.290 nan 0.000 0.520 490 Q N -0.689 119.227 119.800 0.194 0.000 2.337 490 Q HA 0.728 5.068 4.340 0.000 0.000 0.266 490 Q C 0.883 176.987 176.000 0.173 0.000 1.023 490 Q CA -0.103 55.794 55.803 0.156 0.000 0.829 490 Q CB 1.872 30.688 28.738 0.131 0.000 1.306 490 Q HN 0.879 nan 8.270 nan 0.000 0.449 491 G N 0.056 108.899 108.800 0.071 0.000 2.351 491 G HA2 -0.066 3.894 3.960 0.000 0.000 0.169 491 G HA3 -0.066 3.894 3.960 0.000 0.000 0.169 491 G C -0.097 174.787 174.900 -0.026 0.000 1.484 491 G CA 0.020 45.132 45.100 0.019 0.000 0.715 491 G HN 0.603 nan 8.290 nan 0.000 1.084 492 c N 2.594 121.174 118.600 -0.033 0.000 2.610 492 c HA 0.514 5.084 4.570 0.000 0.000 0.382 492 c C 1.886 175.964 174.090 -0.022 0.000 1.287 492 c CA 0.743 57.045 56.329 -0.044 0.000 1.640 492 c CB -1.269 41.216 42.510 -0.042 0.000 2.335 492 c HN 1.681 nan 8.230 nan 0.000 0.577 493 A N 4.339 127.141 122.820 -0.031 0.000 3.413 493 A HA -0.125 4.195 4.320 0.000 0.000 0.268 493 A C 1.009 178.550 177.584 -0.071 0.000 1.128 493 A CA 1.501 53.535 52.037 -0.004 0.000 1.062 493 A CB -2.155 16.891 19.000 0.076 0.000 1.121 493 A HN 1.624 nan 8.150 nan 0.000 0.895 494 G N -2.076 106.677 108.800 -0.078 0.000 2.494 494 G HA2 0.478 4.439 3.960 0.000 0.000 0.270 494 G HA3 0.478 4.439 3.960 0.000 0.000 0.270 494 G C -0.068 174.724 174.900 -0.182 0.000 1.423 494 G CA -0.263 44.758 45.100 -0.132 0.000 1.055 494 G HN 0.485 nan 8.290 nan 0.000 0.536 495 Y N 0.141 120.419 120.300 -0.037 0.000 2.411 495 Y HA 0.323 4.873 4.550 0.000 0.000 0.333 495 Y C 1.619 177.467 175.900 -0.086 0.000 1.186 495 Y CA -0.071 57.987 58.100 -0.070 0.000 1.381 495 Y CB 0.676 39.072 38.460 -0.106 0.000 1.273 495 Y HN 0.536 nan 8.280 nan 0.000 0.546 496 T N -0.274 114.319 114.554 0.065 0.000 2.788 496 T HA 0.133 4.483 4.350 0.000 0.000 0.287 496 T C 1.034 175.687 174.700 -0.078 0.000 1.007 496 T CA -0.774 61.309 62.100 -0.029 0.000 1.005 496 T CB 0.804 69.643 68.868 -0.048 0.000 1.012 496 T HN 0.728 nan 8.240 nan 0.000 0.530 497 L N 0.183 121.309 121.223 -0.160 0.000 2.083 497 L HA -0.033 4.307 4.340 0.000 0.000 0.209 497 L C 2.802 179.498 176.870 -0.289 0.000 1.083 497 L CA 1.590 56.234 54.840 -0.326 0.000 0.752 497 L CB -0.446 41.388 42.059 -0.375 0.000 0.899 497 L HN 0.700 nan 8.230 nan 0.000 0.433 498 E N -0.173 119.926 120.200 -0.167 0.000 2.106 498 E HA -0.219 4.131 4.350 0.000 0.000 0.192 498 E C 2.070 178.624 176.600 -0.078 0.000 0.984 498 E CA 1.215 57.548 56.400 -0.111 0.000 0.806 498 E CB 0.083 29.739 29.700 -0.073 0.000 0.750 498 E HN 0.642 nan 8.360 nan 0.000 0.458 499 E N 0.249 120.413 120.200 -0.059 0.000 2.072 499 E HA -0.064 4.286 4.350 0.000 0.000 0.190 499 E C 1.988 178.534 176.600 -0.091 0.000 0.982 499 E CA 0.766 57.147 56.400 -0.033 0.000 0.803 499 E CB -0.001 29.732 29.700 0.055 0.000 0.755 499 E HN 0.154 nan 8.360 nan 0.000 0.453 500 A N 1.457 124.209 122.820 -0.114 0.000 1.930 500 A HA -0.200 4.120 4.320 0.000 0.000 0.217 500 A C 1.979 179.535 177.584 -0.046 0.000 1.175 500 A CA 1.312 53.264 52.037 -0.142 0.000 0.627 500 A CB -0.252 18.693 19.000 -0.091 0.000 0.815 500 A HN 0.013 nan 8.150 nan 0.000 0.443 501 K N -0.779 119.613 120.400 -0.014 0.000 2.032 501 K HA -0.130 4.190 4.320 0.000 0.000 0.209 501 K C 2.071 178.682 176.600 0.017 0.000 1.048 501 K CA 1.940 58.270 56.287 0.071 0.000 0.927 501 K CB -0.279 32.224 32.500 0.006 0.000 0.712 501 K HN 0.562 nan 8.250 nan 0.000 0.441 502 T N 0.511 115.051 114.554 -0.023 0.000 2.821 502 T HA -0.101 4.249 4.350 0.000 0.000 0.267 502 T C 1.907 176.584 174.700 -0.038 0.000 1.046 502 T CA 1.139 63.226 62.100 -0.022 0.000 1.139 502 T CB -0.225 68.628 68.868 -0.025 0.000 0.871 502 T HN 0.289 nan 8.240 nan 0.000 0.454 503 A N 1.435 124.202 122.820 -0.088 0.000 1.902 503 A HA 0.040 4.360 4.320 0.000 0.000 0.217 503 A C 2.299 179.822 177.584 -0.101 0.000 1.181 503 A CA 1.163 53.123 52.037 -0.127 0.000 0.623 503 A CB -0.813 18.042 19.000 -0.242 0.000 0.818 503 A HN 0.478 nan 8.150 nan 0.000 0.443 504 L N -1.085 120.062 121.223 -0.127 0.000 2.109 504 L HA -0.117 4.223 4.340 0.000 0.000 0.207 504 L C 2.497 179.444 176.870 0.128 0.000 1.086 504 L CA 1.439 56.192 54.840 -0.144 0.000 0.760 504 L CB -0.368 41.484 42.059 -0.344 0.000 0.910 504 L HN 0.285 nan 8.230 nan 0.000 0.437 505 K N -0.040 120.405 120.400 0.075 0.000 2.211 505 K HA -0.164 4.156 4.320 0.000 0.000 0.203 505 K C 2.153 178.795 176.600 0.070 0.000 1.050 505 K CA 0.921 57.259 56.287 0.085 0.000 0.945 505 K CB 0.017 32.547 32.500 0.050 0.000 0.732 505 K HN 0.119 nan 8.250 nan 0.000 0.451 506 K N 0.572 121.002 120.400 0.050 0.000 2.228 506 K HA -0.025 4.295 4.320 0.000 0.000 0.202 506 K C 0.547 177.181 176.600 0.056 0.000 1.051 506 K CA 0.155 56.464 56.287 0.036 0.000 0.960 506 K CB 0.035 32.542 32.500 0.011 0.000 0.743 506 K HN 0.142 nan 8.250 nan 0.000 0.458 507 C N 1.795 121.159 119.300 0.107 0.000 2.676 507 C HA 0.092 4.552 4.460 0.000 0.000 0.416 507 C C 1.659 176.702 174.990 0.088 0.000 1.299 507 C CA -0.180 58.921 59.018 0.139 0.000 2.048 507 C CB 0.235 28.157 27.740 0.303 0.000 2.713 507 C HN 0.434 nan 8.230 nan 0.000 0.624 508 K N 1.784 122.210 120.400 0.043 0.000 2.288 508 K HA -0.008 4.312 4.320 0.000 0.000 0.201 508 K C 0.926 177.481 176.600 -0.074 0.000 1.048 508 K CA 0.600 56.883 56.287 -0.006 0.000 0.956 508 K CB 0.002 32.503 32.500 0.002 0.000 0.746 508 K HN 0.642 nan 8.250 nan 0.000 0.461 509 S N 0.789 116.410 115.700 -0.131 0.000 2.592 509 S HA 0.324 4.794 4.470 0.000 0.000 0.271 509 S C -0.140 174.020 174.600 -0.732 0.000 1.326 509 S CA -0.828 57.160 58.200 -0.352 0.000 1.024 509 S CB 1.469 64.467 63.200 -0.336 0.000 0.921 509 S HN 0.266 nan 8.310 nan 0.000 0.527 510 A N 1.987 124.412 122.820 -0.657 0.000 2.309 510 A HA 0.734 5.054 4.320 0.000 0.000 0.298 510 A C -0.891 176.137 177.584 -0.927 0.000 1.165 510 A CA -0.446 51.199 52.037 -0.654 0.000 0.821 510 A CB -0.083 18.689 19.000 -0.381 0.000 1.102 510 A HN 0.585 nan 8.150 nan 0.000 0.500 511 F N 0.407 120.121 119.950 -0.393 0.000 2.532 511 F HA 0.544 5.071 4.527 -0.000 0.000 0.321 511 F C -0.899 174.514 175.800 -0.644 0.000 1.089 511 F CA -0.496 57.276 58.000 -0.381 0.000 0.926 511 F CB 1.824 40.728 39.000 -0.160 0.000 1.168 511 F HN 0.468 nan 8.300 nan 0.000 0.459 512 Y N 1.772 122.192 120.300 0.200 0.000 2.555 512 Y HA 0.525 5.075 4.550 0.001 0.000 0.326 512 Y C -0.536 175.387 175.900 0.039 0.000 0.984 512 Y CA -1.245 56.906 58.100 0.085 0.000 1.298 512 Y CB 1.024 39.512 38.460 0.047 0.000 1.094 512 Y HN 0.229 nan 8.280 nan 0.000 0.500 513 V N 5.005 124.945 119.914 0.044 0.000 2.432 513 V HA 0.232 4.352 4.120 0.000 0.000 0.271 513 V C 0.274 176.308 176.094 -0.100 0.000 1.046 513 V CA -0.739 61.478 62.300 -0.138 0.000 0.945 513 V CB 0.700 32.267 31.823 -0.427 0.000 0.992 513 V HN 0.588 nan 8.190 nan 0.000 0.471 514 L N 8.130 129.294 121.223 -0.097 0.000 2.371 514 L HA 0.415 4.755 4.340 0.000 0.000 0.272 514 L C -1.767 175.097 176.870 -0.010 0.000 1.124 514 L CA -1.468 53.356 54.840 -0.028 0.000 0.816 514 L CB 1.238 43.292 42.059 -0.007 0.000 1.129 514 L HN 0.466 nan 8.230 nan 0.000 0.448 515 P HA 0.063 nan 4.420 nan 0.000 0.274 515 P C -0.341 177.046 177.300 0.146 0.000 1.237 515 P CA -0.368 62.827 63.100 0.159 0.000 0.793 515 P CB 1.184 32.955 31.700 0.118 0.000 0.977 525 I N 3.303 123.866 120.570 -0.011 0.000 2.264 525 I HA -0.256 3.914 4.170 0.000 0.000 0.248 525 I C 1.930 178.035 176.117 -0.020 0.000 1.111 525 I CA 1.240 62.533 61.300 -0.012 0.000 1.382 525 I CB -0.431 37.556 38.000 -0.021 0.000 1.060 525 I HN 0.566 nan 8.210 nan 0.000 0.418 526 L N 0.384 121.593 121.223 -0.023 0.000 2.141 526 L HA -0.062 4.278 4.340 0.000 0.000 0.209 526 L C 2.517 179.353 176.870 -0.058 0.000 1.094 526 L CA 1.302 56.123 54.840 -0.032 0.000 0.763 526 L CB -1.043 41.005 42.059 -0.019 0.000 0.908 526 L HN 0.358 nan 8.230 nan 0.000 0.437 527 G N -0.989 107.776 108.800 -0.058 0.000 2.712 527 G HA2 -0.059 3.901 3.960 0.000 0.000 0.212 527 G HA3 -0.059 3.901 3.960 0.000 0.000 0.212 527 G C 0.600 175.399 174.900 -0.169 0.000 1.142 527 G CA 0.039 45.079 45.100 -0.100 0.000 0.789 527 G HN 0.242 nan 8.290 nan 0.000 0.535 528 T N 1.530 116.007 114.554 -0.128 0.000 2.727 528 T HA 0.446 4.796 4.350 0.000 0.000 0.295 528 T C 0.195 174.735 174.700 -0.267 0.000 0.915 528 T CA -0.291 61.706 62.100 -0.172 0.000 1.066 528 T CB 1.464 70.322 68.868 -0.018 0.000 0.891 528 T HN 0.289 nan 8.240 nan 0.000 0.516 529 V N 0.473 120.122 119.914 -0.440 0.000 3.166 529 V HA 0.881 5.001 4.120 0.000 0.000 0.317 529 V C 0.068 175.901 176.094 -0.436 0.000 1.136 529 V CA -1.019 60.926 62.300 -0.591 0.000 1.035 529 V CB 2.255 33.264 31.823 -1.356 0.000 1.110 529 V HN 0.622 nan 8.190 nan 0.000 0.450 530 S N 1.790 117.306 115.700 -0.306 0.000 2.060 530 S HA 0.495 4.965 4.470 0.000 0.000 0.156 530 S C -1.379 173.327 174.600 0.176 0.000 1.690 530 S CA -0.484 57.678 58.200 -0.063 0.000 1.238 530 S CB -0.338 62.863 63.200 0.001 0.000 1.150 530 S HN 0.635 nan 8.310 nan 0.000 0.437 531 W N 2.948 124.229 121.300 -0.031 0.000 2.627 531 W HA 0.458 5.118 4.660 0.000 0.000 0.339 531 W C 0.207 176.731 176.519 0.008 0.000 1.058 531 W CA -1.840 55.497 57.345 -0.014 0.000 1.223 531 W CB 0.349 29.791 29.460 -0.029 0.000 1.389 531 W HN 0.571 nan 8.180 nan 0.000 0.541 532 N N 0.320 119.167 118.700 0.245 0.000 2.405 532 N HA 0.309 5.049 4.740 0.000 0.000 0.269 532 N C 0.705 176.318 175.510 0.171 0.000 1.249 532 N CA -0.623 52.526 53.050 0.165 0.000 0.974 532 N CB 0.484 39.038 38.487 0.112 0.000 1.204 532 N HN 0.239 nan 8.380 nan 0.000 0.565 533 L N -0.376 120.935 121.223 0.148 0.000 2.042 533 L HA -0.080 4.260 4.340 0.000 0.000 0.210 533 L C 2.547 179.511 176.870 0.156 0.000 1.076 533 L CA 1.696 56.635 54.840 0.165 0.000 0.749 533 L CB -0.608 41.544 42.059 0.156 0.000 0.893 533 L HN 0.735 nan 8.230 nan 0.000 0.432 534 R N -0.460 120.106 120.500 0.110 0.000 2.083 534 R HA -0.198 4.142 4.340 0.000 0.000 0.237 534 R C 2.128 178.452 176.300 0.040 0.000 1.137 534 R CA 2.004 58.150 56.100 0.076 0.000 0.951 534 R CB -0.271 30.053 30.300 0.041 0.000 0.851 534 R HN 0.527 nan 8.270 nan 0.000 0.434 535 E N 0.077 120.281 120.200 0.006 0.000 2.051 535 E HA -0.211 4.139 4.350 0.000 0.000 0.192 535 E C 2.145 178.679 176.600 -0.110 0.000 0.991 535 E CA 1.732 58.050 56.400 -0.135 0.000 0.799 535 E CB -0.113 29.462 29.700 -0.209 0.000 0.748 535 E HN 0.403 nan 8.360 nan 0.000 0.449 536 M N 0.379 120.055 119.600 0.126 0.000 2.175 536 M HA -0.145 4.335 4.480 0.000 0.000 0.264 536 M C 2.230 178.658 176.300 0.213 0.000 1.063 536 M CA 1.202 56.666 55.300 0.274 0.000 1.119 536 M CB -0.106 32.684 32.600 0.318 0.000 1.377 536 M HN 0.103 nan 8.290 nan 0.000 0.415 537 L N -0.530 120.803 121.223 0.183 0.000 2.141 537 L HA -0.122 4.218 4.340 0.000 0.000 0.209 537 L C 2.768 179.723 176.870 0.142 0.000 1.094 537 L CA 0.931 55.891 54.840 0.199 0.000 0.763 537 L CB -0.739 41.513 42.059 0.322 0.000 0.908 537 L HN 0.280 nan 8.230 nan 0.000 0.437 538 A N -0.636 122.234 122.820 0.082 0.000 1.898 538 A HA -0.278 4.042 4.320 0.000 0.000 0.216 538 A C 2.108 179.694 177.584 0.004 0.000 1.181 538 A CA 1.770 53.821 52.037 0.023 0.000 0.620 538 A CB -0.758 18.218 19.000 -0.040 0.000 0.819 538 A HN 0.498 nan 8.150 nan 0.000 0.442 539 H N -0.180 118.836 119.070 -0.091 0.000 2.389 539 H HA 0.081 4.637 4.556 0.000 0.000 0.299 539 H C 2.111 177.441 175.328 0.002 0.000 1.081 539 H CA 1.775 57.786 56.048 -0.061 0.000 1.345 539 H CB -0.128 29.611 29.762 -0.039 0.000 1.393 539 H HN 0.391 nan 8.280 nan 0.000 0.520 540 A N 0.823 123.677 122.820 0.057 0.000 1.929 540 A HA -0.156 4.165 4.320 0.000 0.000 0.216 540 A C 2.236 179.746 177.584 -0.123 0.000 1.176 540 A CA 1.480 53.491 52.037 -0.043 0.000 0.628 540 A CB -0.483 18.483 19.000 -0.057 0.000 0.816 540 A HN 0.821 nan 8.150 nan 0.000 0.444 541 E N 0.663 120.815 120.200 -0.081 0.000 2.152 541 E HA -0.228 4.123 4.350 0.000 0.000 0.192 541 E C 1.742 178.295 176.600 -0.077 0.000 0.983 541 E CA 1.232 57.592 56.400 -0.068 0.000 0.818 541 E CB -0.422 29.298 29.700 0.034 0.000 0.758 541 E HN 0.890 nan 8.360 nan 0.000 0.467 542 E N 1.575 121.716 120.200 -0.099 0.000 2.102 542 E HA -0.109 4.241 4.350 0.000 0.000 0.190 542 E C 2.061 178.578 176.600 -0.139 0.000 0.971 542 E CA 1.459 57.794 56.400 -0.108 0.000 0.821 542 E CB -0.369 29.270 29.700 -0.102 0.000 0.777 542 E HN 0.287 nan 8.360 nan 0.000 0.460 543 T N -1.793 112.630 114.554 -0.218 0.000 3.067 543 T HA 0.105 4.455 4.350 0.000 0.000 0.261 543 T C 1.144 175.763 174.700 -0.135 0.000 1.110 543 T CA 0.439 62.411 62.100 -0.214 0.000 1.113 543 T CB -0.068 68.576 68.868 -0.373 0.000 0.917 543 T HN 0.191 nan 8.240 nan 0.000 0.499 544 R N 0.499 120.923 120.500 -0.128 0.000 3.875 544 R HA -0.121 4.219 4.340 0.000 0.000 0.321 544 R C -0.442 175.803 176.300 -0.092 0.000 1.196 544 R CA 0.733 56.771 56.100 -0.104 0.000 0.868 544 R CB -2.185 28.067 30.300 -0.079 0.000 1.333 544 R HN 0.574 nan 8.270 nan 0.000 0.522 545 K N -0.088 120.259 120.400 -0.088 0.000 2.180 545 K HA 0.180 4.501 4.320 0.000 0.000 0.251 545 K C 0.146 176.707 176.600 -0.065 0.000 1.014 545 K CA -0.522 55.735 56.287 -0.049 0.000 0.913 545 K CB 0.384 32.888 32.500 0.007 0.000 1.008 545 K HN 0.002 nan 8.250 nan 0.000 0.490 546 L N 2.037 123.232 121.223 -0.047 0.000 2.371 546 L HA 0.228 4.568 4.340 0.000 0.000 0.272 546 L C -0.405 176.457 176.870 -0.015 0.000 1.124 546 L CA 0.534 55.345 54.840 -0.048 0.000 0.816 546 L CB 0.703 42.731 42.059 -0.051 0.000 1.129 546 L HN 0.559 nan 8.230 nan 0.000 0.448 547 M N 7.296 126.889 119.600 -0.012 0.000 2.023 547 M HA 0.467 4.947 4.480 0.000 0.000 0.325 547 M C -2.498 173.924 176.300 0.204 0.000 0.963 547 M CA -1.718 53.624 55.300 0.071 0.000 0.928 547 M CB 1.593 34.191 32.600 -0.004 0.000 1.429 547 M HN 0.339 nan 8.290 nan 0.000 0.404 548 P HA 0.238 nan 4.420 nan 0.000 0.276 548 P C -1.206 176.371 177.300 0.462 0.000 1.253 548 P CA -0.016 63.367 63.100 0.472 0.000 0.766 548 P CB 0.435 32.373 31.700 0.397 0.000 0.845 549 I N 3.237 124.021 120.570 0.357 0.000 2.533 549 I HA 0.148 4.318 4.170 0.000 0.000 0.290 549 I C -0.024 175.966 176.117 -0.213 0.000 1.056 549 I CA -0.976 60.417 61.300 0.155 0.000 1.057 549 I CB 1.789 39.902 38.000 0.189 0.000 1.240 549 I HN 0.319 nan 8.210 nan 0.000 0.423 550 C N 6.768 125.786 119.300 -0.470 0.000 2.555 550 C HA 0.191 4.651 4.460 0.000 0.000 0.385 550 C C 1.947 176.763 174.990 -0.290 0.000 1.296 550 C CA -0.212 58.371 59.018 -0.725 0.000 1.757 550 C CB -0.442 27.009 27.740 -0.482 0.000 2.445 550 C HN 0.872 nan 8.230 nan 0.000 0.571 551 M N 2.652 122.096 119.600 -0.260 0.000 2.279 551 M HA -0.078 4.402 4.480 0.000 0.000 0.264 551 M C 1.058 177.236 176.300 -0.204 0.000 1.062 551 M CA 1.593 56.755 55.300 -0.231 0.000 1.099 551 M CB -0.117 32.342 32.600 -0.235 0.000 1.394 551 M HN 0.709 nan 8.290 nan 0.000 0.426 552 D N -0.137 120.154 120.400 -0.182 0.000 2.324 552 D HA 0.053 4.693 4.640 0.000 0.000 0.235 552 D C -0.179 176.047 176.300 -0.123 0.000 1.095 552 D CA 0.362 54.273 54.000 -0.148 0.000 0.871 552 D CB 0.044 40.757 40.800 -0.145 0.000 0.906 552 D HN 0.110 nan 8.370 nan 0.000 0.522 553 V N 2.540 122.385 119.914 -0.116 0.000 2.277 553 V HA 0.132 4.252 4.120 0.000 0.000 0.269 553 V C 1.495 177.544 176.094 -0.075 0.000 1.036 553 V CA -0.638 61.615 62.300 -0.079 0.000 0.821 553 V CB 1.086 32.878 31.823 -0.051 0.000 1.052 553 V HN 0.018 nan 8.190 nan 0.000 0.462 554 R N 3.494 123.951 120.500 -0.072 0.000 2.103 554 R HA -0.190 4.150 4.340 0.000 0.000 0.242 554 R C 2.199 178.471 176.300 -0.048 0.000 1.142 554 R CA 1.537 57.596 56.100 -0.068 0.000 0.960 554 R CB -0.557 29.706 30.300 -0.062 0.000 0.858 554 R HN 0.678 nan 8.270 nan 0.000 0.439 555 A N 1.720 124.522 122.820 -0.030 0.000 1.902 555 A HA -0.112 4.208 4.320 0.000 0.000 0.217 555 A C 2.290 179.876 177.584 0.003 0.000 1.181 555 A CA 1.209 53.240 52.037 -0.010 0.000 0.623 555 A CB -0.434 18.566 19.000 -0.000 0.000 0.818 555 A HN 0.199 nan 8.150 nan 0.000 0.443 556 I N -0.861 119.712 120.570 0.005 0.000 2.286 556 I HA -0.221 3.949 4.170 0.000 0.000 0.245 556 I C 2.509 178.631 176.117 0.008 0.000 1.104 556 I CA 0.911 62.228 61.300 0.029 0.000 1.397 556 I CB -0.265 37.761 38.000 0.044 0.000 1.072 556 I HN 0.241 nan 8.210 nan 0.000 0.417 557 M N 0.410 119.982 119.600 -0.046 0.000 2.159 557 M HA -0.164 4.316 4.480 0.000 0.000 0.263 557 M C 2.563 178.823 176.300 -0.066 0.000 1.063 557 M CA 1.798 57.038 55.300 -0.099 0.000 1.110 557 M CB -1.351 31.154 32.600 -0.158 0.000 1.374 557 M HN 0.299 nan 8.290 nan 0.000 0.411 558 A N -0.064 122.733 122.820 -0.039 0.000 1.898 558 A HA -0.124 4.196 4.320 0.000 0.000 0.216 558 A C 2.285 179.874 177.584 0.007 0.000 1.181 558 A CA 2.199 54.222 52.037 -0.022 0.000 0.620 558 A CB -1.084 17.905 19.000 -0.019 0.000 0.819 558 A HN 0.498 nan 8.150 nan 0.000 0.442 559 T N 0.276 114.847 114.554 0.030 0.000 2.788 559 T HA -0.068 4.283 4.350 0.000 0.000 0.268 559 T C 1.784 176.549 174.700 0.109 0.000 1.044 559 T CA 1.455 63.591 62.100 0.061 0.000 1.139 559 T CB -0.383 68.532 68.868 0.078 0.000 0.867 559 T HN 0.408 nan 8.240 nan 0.000 0.454 560 I N 0.946 121.592 120.570 0.127 0.000 2.202 560 I HA -0.169 4.001 4.170 0.000 0.000 0.242 560 I C 2.749 178.993 176.117 0.213 0.000 1.091 560 I CA 1.336 62.773 61.300 0.228 0.000 1.368 560 I CB -0.326 37.702 38.000 0.046 0.000 1.058 560 I HN 0.226 nan 8.210 nan 0.000 0.410 561 Q N -0.121 119.721 119.800 0.070 0.000 2.297 561 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 561 Q C 2.142 178.173 176.000 0.053 0.000 0.962 561 Q CA 0.914 56.742 55.803 0.042 0.000 0.879 561 Q CB 0.090 28.810 28.738 -0.029 0.000 0.947 561 Q HN 0.218 nan 8.270 nan 0.000 0.462 562 R N 0.261 120.786 120.500 0.043 0.000 2.112 562 R HA 0.040 4.380 4.340 0.000 0.000 0.216 562 R C 1.758 178.050 176.300 -0.012 0.000 1.080 562 R CA 1.083 57.193 56.100 0.016 0.000 0.996 562 R CB 0.049 30.352 30.300 0.006 0.000 0.902 562 R HN 0.032 nan 8.270 nan 0.000 0.449 563 K N -1.188 119.187 120.400 -0.041 0.000 2.137 563 K HA 0.014 4.334 4.320 0.000 0.000 0.202 563 K C -0.353 176.021 176.600 -0.378 0.000 1.052 563 K CA 0.832 56.968 56.287 -0.251 0.000 0.961 563 K CB 0.306 32.589 32.500 -0.361 0.000 0.741 563 K HN 0.062 nan 8.250 nan 0.000 0.452 564 Y N 1.868 122.280 120.300 0.186 0.000 2.915 564 Y HA 0.299 4.849 4.550 0.000 0.000 0.350 564 Y C -0.891 175.157 175.900 0.248 0.000 1.061 564 Y CA -1.000 57.276 58.100 0.293 0.000 1.179 564 Y CB 0.773 39.498 38.460 0.442 0.000 1.180 564 Y HN -0.236 nan 8.280 nan 0.000 0.605 565 K N 0.527 121.089 120.400 0.270 0.000 2.326 565 K HA 0.447 4.767 4.320 0.000 0.000 0.275 565 K C 1.104 177.827 176.600 0.205 0.000 1.018 565 K CA 0.725 57.112 56.287 0.167 0.000 0.962 565 K CB 0.536 33.099 32.500 0.105 0.000 0.953 565 K HN 0.790 nan 8.250 nan 0.000 0.475 566 G N 2.077 110.902 108.800 0.041 0.000 2.141 566 G HA2 -0.281 3.680 3.960 0.000 0.000 0.242 566 G HA3 -0.281 3.680 3.960 0.000 0.000 0.242 566 G C 0.088 174.738 174.900 -0.416 0.000 0.982 566 G CA -0.247 44.829 45.100 -0.041 0.000 0.662 566 G HN 0.603 nan 8.290 nan 0.000 0.527 567 I N 0.735 120.983 120.570 -0.538 0.000 2.588 567 I HA 0.363 4.533 4.170 0.000 0.000 0.283 567 I C 0.703 176.590 176.117 -0.383 0.000 1.119 567 I CA -0.276 60.573 61.300 -0.751 0.000 1.419 567 I CB 0.556 38.342 38.000 -0.356 0.000 1.394 567 I HN 0.017 nan 8.210 nan 0.000 0.562 568 K N 8.960 129.171 120.400 -0.316 0.000 2.356 568 K HA 0.346 4.666 4.320 0.000 0.000 0.243 568 K C -0.742 175.765 176.600 -0.156 0.000 1.072 568 K CA -0.597 55.580 56.287 -0.182 0.000 1.014 568 K CB 0.263 32.695 32.500 -0.114 0.000 1.523 568 K HN 0.579 nan 8.250 nan 0.000 0.455 569 I N 3.738 124.154 120.570 -0.256 0.000 2.581 569 I HA -0.043 4.128 4.170 0.000 0.000 0.285 569 I C 0.415 176.349 176.117 -0.305 0.000 1.129 569 I CA 0.664 61.699 61.300 -0.442 0.000 1.397 569 I CB 0.376 37.949 38.000 -0.712 0.000 1.399 569 I HN 0.552 nan 8.210 nan 0.000 0.537 570 Q N 5.409 125.100 119.800 -0.182 0.000 2.456 570 Q HA 0.314 4.654 4.340 0.000 0.000 0.284 570 Q C -0.978 175.037 176.000 0.025 0.000 1.061 570 Q CA -0.875 54.887 55.803 -0.069 0.000 0.799 570 Q CB 2.262 30.998 28.738 -0.003 0.000 1.445 570 Q HN 0.581 nan 8.270 nan 0.000 0.411 571 E N 0.324 120.519 120.200 -0.008 0.000 2.376 571 E HA 0.372 4.723 4.350 0.000 0.000 0.266 571 E C 0.168 176.763 176.600 -0.009 0.000 1.009 571 E CA 1.441 57.836 56.400 -0.008 0.000 0.902 571 E CB 0.346 30.028 29.700 -0.031 0.000 0.972 571 E HN 0.813 nan 8.360 nan 0.000 0.439 572 G N 3.593 112.311 108.800 -0.135 0.000 2.484 572 G HA2 -0.228 3.733 3.960 0.000 0.000 0.225 572 G HA3 -0.228 3.733 3.960 0.000 0.000 0.225 572 G C -0.483 174.416 174.900 -0.002 0.000 1.250 572 G CA -0.380 44.621 45.100 -0.164 0.000 0.926 572 G HN 0.538 nan 8.290 nan 0.000 0.581 573 I N 1.124 121.791 120.570 0.162 0.000 2.533 573 I HA 0.401 4.571 4.170 0.000 0.000 0.284 573 I C 0.564 176.771 176.117 0.150 0.000 1.109 573 I CA -0.020 61.387 61.300 0.179 0.000 1.412 573 I CB 0.293 38.400 38.000 0.178 0.000 1.396 573 I HN 0.406 nan 8.210 nan 0.000 0.543 574 V N 5.791 125.800 119.914 0.158 0.000 2.385 574 V HA 0.175 4.296 4.120 0.000 0.000 0.277 574 V C -0.200 176.031 176.094 0.227 0.000 1.012 574 V CA -0.651 61.787 62.300 0.230 0.000 0.832 574 V CB 1.791 33.849 31.823 0.393 0.000 1.028 574 V HN 0.630 nan 8.190 nan 0.000 0.436 575 D N 3.792 124.296 120.400 0.173 0.000 2.411 575 D HA 0.259 4.899 4.640 0.000 0.000 0.225 575 D C -1.197 175.230 176.300 0.210 0.000 1.156 575 D CA 0.003 54.074 54.000 0.119 0.000 0.874 575 D CB 0.660 41.496 40.800 0.061 0.000 1.034 575 D HN 0.546 nan 8.370 nan 0.000 0.502 576 Y N 2.941 123.270 120.300 0.049 0.000 2.441 576 Y HA 0.390 4.940 4.550 0.000 0.000 0.345 576 Y C 0.854 176.760 175.900 0.010 0.000 1.129 576 Y CA 0.295 58.443 58.100 0.080 0.000 1.333 576 Y CB 0.766 39.321 38.460 0.159 0.000 1.104 576 Y HN 0.516 nan 8.280 nan 0.000 0.551 577 G N 1.846 110.571 108.800 -0.124 0.000 3.444 577 G HA2 -0.284 3.676 3.960 0.000 0.000 0.222 577 G HA3 -0.284 3.676 3.960 0.000 0.000 0.222 577 G C -0.672 174.090 174.900 -0.230 0.000 1.358 577 G CA 0.253 45.305 45.100 -0.079 0.000 0.880 577 G HN 0.729 nan 8.290 nan 0.000 0.555 578 V N 2.058 121.651 119.914 -0.535 0.000 2.555 578 V HA 0.561 4.681 4.120 0.000 0.000 0.302 578 V C 0.486 176.166 176.094 -0.689 0.000 1.038 578 V CA -0.835 61.002 62.300 -0.773 0.000 0.887 578 V CB 1.759 32.770 31.823 -1.352 0.000 0.991 578 V HN 0.413 nan 8.190 nan 0.000 0.434 579 R N 3.871 124.102 120.500 -0.449 0.000 2.441 579 R HA 0.291 4.632 4.340 0.000 0.000 0.300 579 R C -1.056 175.076 176.300 -0.280 0.000 1.284 579 R CA 0.002 55.959 56.100 -0.240 0.000 1.069 579 R CB -0.122 30.101 30.300 -0.130 0.000 1.087 579 R HN 0.422 nan 8.270 nan 0.000 0.519 580 F N 1.762 121.601 119.950 -0.186 0.000 2.371 580 F HA 0.237 4.764 4.527 0.000 0.000 0.329 580 F C 0.336 175.948 175.800 -0.314 0.000 1.107 580 F CA -0.613 57.149 58.000 -0.397 0.000 1.137 580 F CB 0.613 39.084 39.000 -0.881 0.000 1.214 580 F HN 0.283 nan 8.300 nan 0.000 0.536 581 F N 3.850 123.667 119.950 -0.222 0.000 2.532 581 F HA 0.479 5.006 4.527 0.000 0.000 0.365 581 F C -1.534 174.231 175.800 -0.059 0.000 1.112 581 F CA -1.214 56.730 58.000 -0.094 0.000 1.082 581 F CB 0.061 39.077 39.000 0.027 0.000 1.319 581 F HN 0.137 nan 8.300 nan 0.000 0.457 582 F N 6.699 126.508 119.950 -0.235 0.000 2.444 582 F HA 0.309 4.836 4.527 0.000 0.000 0.360 582 F C -0.192 175.398 175.800 -0.350 0.000 1.106 582 F CA -0.669 57.179 58.000 -0.252 0.000 1.170 582 F CB -0.024 38.851 39.000 -0.208 0.000 1.113 582 F HN 0.427 nan 8.300 nan 0.000 0.521 583 Y N 0.035 120.287 120.300 -0.080 0.000 2.549 583 Y HA 0.832 5.383 4.550 0.000 0.000 0.339 583 Y C -0.182 175.739 175.900 0.035 0.000 1.053 583 Y CA -1.453 56.607 58.100 -0.067 0.000 1.105 583 Y CB 0.874 39.355 38.460 0.034 0.000 1.258 583 Y HN 0.521 nan 8.280 nan 0.000 0.478 584 T N -1.787 112.878 114.554 0.184 0.000 2.952 584 T HA 0.323 4.673 4.350 0.000 0.000 0.286 584 T C 0.729 175.503 174.700 0.124 0.000 1.024 584 T CA -0.297 61.837 62.100 0.057 0.000 1.029 584 T CB 1.297 70.168 68.868 0.005 0.000 1.094 584 T HN 0.880 nan 8.240 nan 0.000 0.515 585 S N -0.716 114.909 115.700 -0.125 0.000 2.562 585 S HA 0.047 4.517 4.470 0.000 0.000 0.221 585 S C 1.601 176.022 174.600 -0.299 0.000 0.975 585 S CA -0.024 57.883 58.200 -0.487 0.000 0.918 585 S CB -0.371 62.563 63.200 -0.443 0.000 0.772 585 S HN 0.774 nan 8.310 nan 0.000 0.531 586 K N 1.710 122.056 120.400 -0.091 0.000 2.044 586 K HA 0.064 4.384 4.320 0.000 0.000 0.204 586 K C 0.838 177.464 176.600 0.044 0.000 1.049 586 K CA 0.587 56.854 56.287 -0.034 0.000 0.945 586 K CB -0.094 32.391 32.500 -0.024 0.000 0.724 586 K HN 0.513 nan 8.250 nan 0.000 0.440 587 E N 2.028 122.298 120.200 0.116 0.000 2.366 587 E HA 0.077 4.427 4.350 0.000 0.000 0.266 587 E C -2.390 174.347 176.600 0.228 0.000 1.015 587 E CA -2.268 54.225 56.400 0.155 0.000 0.906 587 E CB 0.890 30.691 29.700 0.168 0.000 0.979 587 E HN 0.041 nan 8.360 nan 0.000 0.443 588 P HA -0.100 nan 4.420 nan 0.000 0.268 588 P C 0.519 177.831 177.300 0.020 0.000 1.208 588 P CA -0.160 63.001 63.100 0.102 0.000 0.777 588 P CB 0.779 32.514 31.700 0.058 0.000 0.875 589 V N 2.330 122.208 119.914 -0.060 0.000 2.343 589 V HA -0.269 3.851 4.120 0.000 0.000 0.247 589 V C 2.290 178.350 176.094 -0.057 0.000 1.051 589 V CA 2.638 64.854 62.300 -0.140 0.000 1.036 589 V CB -1.652 30.164 31.823 -0.011 0.000 0.654 589 V HN 0.665 nan 8.190 nan 0.000 0.451 590 A N -0.795 122.021 122.820 -0.006 0.000 2.015 590 A HA -0.192 4.128 4.320 0.000 0.000 0.219 590 A C 2.518 180.090 177.584 -0.021 0.000 1.163 590 A CA 1.965 53.993 52.037 -0.016 0.000 0.646 590 A CB -0.544 18.453 19.000 -0.004 0.000 0.806 590 A HN 0.481 nan 8.150 nan 0.000 0.448 591 S N -0.609 115.090 115.700 -0.003 0.000 2.395 591 S HA -0.042 4.428 4.470 0.000 0.000 0.225 591 S C 1.829 176.443 174.600 0.023 0.000 1.027 591 S CA 1.105 59.315 58.200 0.015 0.000 0.965 591 S CB -0.446 62.777 63.200 0.039 0.000 0.812 591 S HN 0.487 nan 8.310 nan 0.000 0.482 592 I N 0.932 121.501 120.570 -0.001 0.000 2.233 592 I HA -0.088 4.082 4.170 0.000 0.000 0.243 592 I C 2.149 178.228 176.117 -0.064 0.000 1.093 592 I CA 1.046 62.348 61.300 0.003 0.000 1.380 592 I CB -0.315 37.589 38.000 -0.160 0.000 1.067 592 I HN 0.267 nan 8.210 nan 0.000 0.413 593 I N 0.353 120.865 120.570 -0.097 0.000 2.264 593 I HA -0.310 3.860 4.170 0.000 0.000 0.248 593 I C 2.480 178.539 176.117 -0.096 0.000 1.111 593 I CA 1.606 62.842 61.300 -0.107 0.000 1.382 593 I CB -0.379 37.566 38.000 -0.092 0.000 1.060 593 I HN 0.246 nan 8.210 nan 0.000 0.418 594 T N 0.137 114.651 114.554 -0.066 0.000 2.746 594 T HA -0.186 4.164 4.350 0.000 0.000 0.267 594 T C 1.887 176.554 174.700 -0.053 0.000 1.039 594 T CA 1.220 63.287 62.100 -0.055 0.000 1.142 594 T CB -0.119 68.728 68.868 -0.035 0.000 0.866 594 T HN 0.302 nan 8.240 nan 0.000 0.444 595 K N 0.520 120.896 120.400 -0.039 0.000 2.148 595 K HA 0.095 4.415 4.320 0.000 0.000 0.204 595 K C 2.073 178.570 176.600 -0.172 0.000 1.050 595 K CA 0.858 57.123 56.287 -0.037 0.000 0.942 595 K CB -0.163 32.400 32.500 0.106 0.000 0.724 595 K HN 0.305 nan 8.250 nan 0.000 0.446 596 L N 0.632 121.708 121.223 -0.245 0.000 2.209 596 L HA -0.067 4.273 4.340 0.000 0.000 0.207 596 L C 1.686 178.447 176.870 -0.182 0.000 1.094 596 L CA 0.489 55.143 54.840 -0.310 0.000 0.790 596 L CB -0.250 41.604 42.059 -0.343 0.000 0.932 596 L HN 0.123 nan 8.230 nan 0.000 0.447 597 N N -0.486 118.137 118.700 -0.130 0.000 2.270 597 N HA -0.149 4.591 4.740 0.000 0.000 0.181 597 N C 2.120 177.588 175.510 -0.069 0.000 1.016 597 N CA 1.472 54.468 53.050 -0.090 0.000 0.870 597 N CB -0.146 38.291 38.487 -0.082 0.000 0.979 597 N HN 0.211 nan 8.380 nan 0.000 0.431 598 S N 0.396 116.055 115.700 -0.068 0.000 2.368 598 S HA -0.030 4.440 4.470 0.000 0.000 0.224 598 S C 1.772 176.343 174.600 -0.049 0.000 1.029 598 S CA 0.567 58.740 58.200 -0.045 0.000 0.988 598 S CB -0.133 63.047 63.200 -0.032 0.000 0.838 598 S HN 0.052 nan 8.310 nan 0.000 0.462 599 L N 2.601 123.777 121.223 -0.079 0.000 2.201 599 L HA 0.189 4.529 4.340 0.000 0.000 0.212 599 L C 1.317 178.146 176.870 -0.068 0.000 1.105 599 L CA 0.870 55.663 54.840 -0.079 0.000 0.775 599 L CB -1.548 40.430 42.059 -0.135 0.000 0.913 599 L HN 0.460 nan 8.230 nan 0.000 0.440 600 N N 1.552 120.208 118.700 -0.074 0.000 2.689 600 N HA -0.224 4.516 4.740 0.000 0.000 0.263 600 N C -0.121 175.358 175.510 -0.051 0.000 0.987 600 N CA 0.557 53.572 53.050 -0.057 0.000 0.782 600 N CB -0.302 38.163 38.487 -0.037 0.000 0.903 600 N HN 0.548 nan 8.380 nan 0.000 0.547 601 E N -0.090 120.070 120.200 -0.067 0.000 2.232 601 E HA 0.463 4.813 4.350 0.000 0.000 0.264 601 E C -2.468 174.104 176.600 -0.047 0.000 0.973 601 E CA -1.832 54.535 56.400 -0.055 0.000 0.849 601 E CB 1.077 30.736 29.700 -0.068 0.000 1.198 601 E HN 0.154 nan 8.360 nan 0.000 0.407 602 P HA 0.185 nan 4.420 nan 0.000 0.280 602 P C -0.934 176.362 177.300 -0.007 0.000 1.244 602 P CA 0.087 63.180 63.100 -0.010 0.000 0.784 602 P CB 0.549 32.252 31.700 0.006 0.000 0.913 603 L N 2.280 123.504 121.223 0.002 0.000 2.319 603 L HA 0.764 5.104 4.340 0.000 0.000 0.267 603 L C -0.260 176.642 176.870 0.054 0.000 1.011 603 L CA -1.136 53.710 54.840 0.010 0.000 0.818 603 L CB 2.124 44.168 42.059 -0.025 0.000 1.316 603 L HN 0.064 nan 8.230 nan 0.000 0.432 604 V N 0.773 120.733 119.914 0.077 0.000 2.498 604 V HA 0.586 4.706 4.120 0.000 0.000 0.283 604 V C -0.732 175.423 176.094 0.102 0.000 1.015 604 V CA 0.272 62.637 62.300 0.108 0.000 0.867 604 V CB 1.609 33.583 31.823 0.252 0.000 1.025 604 V HN 0.909 nan 8.190 nan 0.000 0.441 605 T N 5.979 120.568 114.554 0.057 0.000 2.812 605 T HA 0.712 5.063 4.350 0.000 0.000 0.294 605 T C -0.559 174.165 174.700 0.040 0.000 1.159 605 T CA -0.521 61.633 62.100 0.089 0.000 1.008 605 T CB 1.907 70.831 68.868 0.092 0.000 1.289 605 T HN 0.614 nan 8.240 nan 0.000 0.514 606 M N 1.947 121.600 119.600 0.088 0.000 2.613 606 M HA 0.484 4.965 4.480 0.000 0.000 0.301 606 M C -2.326 173.998 176.300 0.039 0.000 1.205 606 M CA -2.227 53.100 55.300 0.045 0.000 0.950 606 M CB 1.573 34.258 32.600 0.141 0.000 1.585 606 M HN 0.331 nan 8.290 nan 0.000 0.490 607 P HA 0.092 nan 4.420 nan 0.000 0.259 607 P C -0.927 176.480 177.300 0.179 0.000 1.211 607 P CA 0.256 63.378 63.100 0.038 0.000 0.810 607 P CB -0.370 31.322 31.700 -0.014 0.000 0.815 608 I N 2.987 123.636 120.570 0.131 0.000 2.828 608 I HA 0.022 4.192 4.170 0.000 0.000 0.292 608 I C 1.720 177.943 176.117 0.177 0.000 1.206 608 I CA 1.429 62.791 61.300 0.103 0.000 1.420 608 I CB -0.651 37.290 38.000 -0.098 0.000 1.368 608 I HN 0.704 nan 8.210 nan 0.000 0.556 609 G N 4.625 113.560 108.800 0.224 0.000 2.232 609 G HA2 -0.322 3.638 3.960 0.000 0.000 0.226 609 G HA3 -0.322 3.638 3.960 0.000 0.000 0.226 609 G C 0.201 175.363 174.900 0.437 0.000 0.996 609 G CA -0.448 44.805 45.100 0.254 0.000 0.626 609 G HN 0.601 nan 8.290 nan 0.000 0.509 610 Y N 2.206 122.696 120.300 0.316 0.000 2.650 610 Y HA 0.344 4.894 4.550 0.000 0.000 0.331 610 Y C 1.795 177.808 175.900 0.188 0.000 1.165 610 Y CA 1.132 59.384 58.100 0.253 0.000 1.473 610 Y CB 0.353 38.923 38.460 0.184 0.000 1.224 610 Y HN 0.873 nan 8.280 nan 0.000 0.533 611 V N 1.894 121.657 119.914 -0.251 0.000 0.550 611 V HA -0.557 3.563 4.120 0.000 0.000 0.092 611 V C 2.027 178.063 176.094 -0.097 0.000 2.065 611 V CA 2.821 64.955 62.300 -0.277 0.000 3.496 611 V CB -2.298 29.274 31.823 -0.418 0.000 0.788 611 V HN 0.915 nan 8.190 nan 0.000 0.820 612 T N -1.817 112.738 114.554 0.002 0.000 2.737 612 T HA -0.288 4.062 4.350 0.000 0.000 0.269 612 T C 1.146 175.775 174.700 -0.119 0.000 1.040 612 T CA 2.735 64.843 62.100 0.012 0.000 1.142 612 T CB -0.409 68.561 68.868 0.169 0.000 0.861 612 T HN 0.818 nan 8.240 nan 0.000 0.456 613 H N 0.234 119.218 119.070 -0.143 0.000 2.594 613 H HA 0.504 5.061 4.556 0.000 0.000 0.279 613 H C 1.607 176.667 175.328 -0.448 0.000 1.042 613 H CA -0.161 55.699 56.048 -0.314 0.000 1.177 613 H CB 0.493 29.991 29.762 -0.441 0.000 1.524 613 H HN 0.593 nan 8.280 nan 0.000 0.537 614 G N -0.045 108.642 108.800 -0.188 0.000 2.141 614 G HA2 -0.259 3.701 3.960 0.000 0.000 0.231 614 G HA3 -0.259 3.701 3.960 0.000 0.000 0.231 614 G C -0.302 174.610 174.900 0.021 0.000 0.984 614 G CA -0.399 44.629 45.100 -0.120 0.000 0.660 614 G HN 0.118 nan 8.290 nan 0.000 0.525 615 F N 1.926 121.917 119.950 0.069 0.000 2.379 615 F HA 0.547 5.075 4.527 0.001 0.000 0.332 615 F C 0.888 176.764 175.800 0.126 0.000 1.096 615 F CA -1.805 56.249 58.000 0.090 0.000 1.105 615 F CB 0.884 39.962 39.000 0.131 0.000 1.189 615 F HN 0.307 nan 8.300 nan 0.000 0.515 616 N N 1.790 120.694 118.700 0.340 0.000 2.447 616 N HA 0.149 4.889 4.740 0.000 0.000 0.271 616 N C 0.769 176.479 175.510 0.333 0.000 1.226 616 N CA -0.604 52.638 53.050 0.320 0.000 0.980 616 N CB 0.328 38.899 38.487 0.140 0.000 1.206 616 N HN 0.473 nan 8.380 nan 0.000 0.558 617 L N 0.124 121.502 121.223 0.258 0.000 2.043 617 L HA -0.179 4.161 4.340 0.000 0.000 0.212 617 L C 2.423 179.177 176.870 -0.193 0.000 1.075 617 L CA 1.930 56.740 54.840 -0.050 0.000 0.752 617 L CB -0.981 41.053 42.059 -0.043 0.000 0.891 617 L HN 0.890 nan 8.230 nan 0.000 0.432 618 E N -0.658 119.184 120.200 -0.596 0.000 2.038 618 E HA -0.282 4.068 4.350 0.000 0.000 0.195 618 E C 2.035 178.363 176.600 -0.453 0.000 1.000 618 E CA 1.817 57.635 56.400 -0.970 0.000 0.803 618 E CB -0.143 28.899 29.700 -1.096 0.000 0.750 618 E HN 0.615 nan 8.360 nan 0.000 0.448 619 E N -0.178 119.815 120.200 -0.345 0.000 2.077 619 E HA -0.174 4.176 4.350 0.000 0.000 0.193 619 E C 1.969 178.206 176.600 -0.606 0.000 0.989 619 E CA 0.949 57.069 56.400 -0.465 0.000 0.800 619 E CB -0.128 29.290 29.700 -0.470 0.000 0.746 619 E HN 0.394 nan 8.360 nan 0.000 0.452 620 A N 1.096 123.732 122.820 -0.308 0.000 1.969 620 A HA -0.043 4.278 4.320 0.000 0.000 0.218 620 A C 2.312 179.871 177.584 -0.042 0.000 1.169 620 A CA 1.428 53.410 52.037 -0.091 0.000 0.635 620 A CB -0.450 18.687 19.000 0.228 0.000 0.810 620 A HN 0.290 nan 8.150 nan 0.000 0.445 621 A N -0.119 122.661 122.820 -0.067 0.000 1.930 621 A HA -0.112 4.208 4.320 0.000 0.000 0.217 621 A C 2.228 179.697 177.584 -0.191 0.000 1.175 621 A CA 1.264 53.206 52.037 -0.157 0.000 0.627 621 A CB -0.402 18.396 19.000 -0.337 0.000 0.815 621 A HN 0.532 nan 8.150 nan 0.000 0.443 622 R N -1.282 119.090 120.500 -0.213 0.000 2.092 622 R HA -0.118 4.222 4.340 0.000 0.000 0.231 622 R C 2.146 178.346 176.300 -0.165 0.000 1.119 622 R CA 1.487 57.471 56.100 -0.193 0.000 0.970 622 R CB -0.686 29.481 30.300 -0.222 0.000 0.864 622 R HN 0.567 nan 8.270 nan 0.000 0.440 623 c N 0.424 118.910 118.600 -0.191 0.000 2.450 623 c HA 0.046 4.616 4.570 0.000 0.000 0.279 623 c C 2.552 176.599 174.090 -0.073 0.000 1.335 623 c CA 0.384 56.638 56.329 -0.126 0.000 1.749 623 c CB -0.442 41.999 42.510 -0.115 0.000 1.963 623 c HN 0.435 nan 8.230 nan 0.000 0.501 624 M N 0.257 119.828 119.600 -0.048 0.000 2.374 624 M HA -0.047 4.434 4.480 0.000 0.000 0.264 624 M C 2.097 178.377 176.300 -0.032 0.000 1.067 624 M CA 1.209 56.507 55.300 -0.003 0.000 1.103 624 M CB -1.103 31.563 32.600 0.110 0.000 1.402 624 M HN 0.435 nan 8.290 nan 0.000 0.444 625 R N -0.510 119.950 120.500 -0.066 0.000 2.105 625 R HA -0.074 4.266 4.340 0.000 0.000 0.239 625 R C 1.983 178.241 176.300 -0.069 0.000 1.135 625 R CA 1.522 57.581 56.100 -0.068 0.000 0.967 625 R CB -0.420 29.835 30.300 -0.075 0.000 0.861 625 R HN 0.281 nan 8.270 nan 0.000 0.442 626 S N 0.694 116.345 115.700 -0.082 0.000 2.607 626 S HA 0.011 4.481 4.470 0.000 0.000 0.224 626 S C 0.373 174.905 174.600 -0.114 0.000 0.969 626 S CA -0.035 58.097 58.200 -0.115 0.000 0.927 626 S CB 0.011 63.147 63.200 -0.108 0.000 0.772 626 S HN 0.080 nan 8.310 nan 0.000 0.533 627 L N 2.657 123.831 121.223 -0.081 0.000 2.325 627 L HA 0.293 4.633 4.340 0.000 0.000 0.284 627 L C 0.977 177.808 176.870 -0.065 0.000 1.089 627 L CA 0.149 54.944 54.840 -0.075 0.000 0.836 627 L CB 0.404 42.429 42.059 -0.057 0.000 1.184 627 L HN -0.075 nan 8.230 nan 0.000 0.444 628 R N 3.407 123.864 120.500 -0.071 0.000 2.189 628 R HA 0.320 4.660 4.340 0.000 0.000 0.203 628 R C 0.552 176.830 176.300 -0.036 0.000 1.012 628 R CA 0.410 56.482 56.100 -0.047 0.000 1.015 628 R CB 0.120 30.394 30.300 -0.042 0.000 0.938 628 R HN 0.719 nan 8.270 nan 0.000 0.472 629 A N 3.672 126.462 122.820 -0.051 0.000 2.488 629 A HA 0.203 4.523 4.320 0.000 0.000 0.249 629 A C -2.098 175.463 177.584 -0.038 0.000 1.083 629 A CA -1.273 50.735 52.037 -0.049 0.000 0.768 629 A CB -0.230 18.726 19.000 -0.073 0.000 1.017 629 A HN 0.006 nan 8.150 nan 0.000 0.496 630 P HA 0.243 nan 4.420 nan 0.000 0.261 630 P C -0.386 176.905 177.300 -0.016 0.000 1.183 630 P CA 0.682 63.773 63.100 -0.015 0.000 0.761 630 P CB 0.588 32.285 31.700 -0.005 0.000 0.785 631 A N 3.418 126.228 122.820 -0.018 0.000 2.539 631 A HA 0.561 4.881 4.320 0.000 0.000 0.296 631 A C -1.070 176.486 177.584 -0.046 0.000 1.073 631 A CA -0.651 51.372 52.037 -0.023 0.000 0.700 631 A CB 1.697 20.679 19.000 -0.030 0.000 1.296 631 A HN 0.265 nan 8.150 nan 0.000 0.405 632 V N 2.192 122.065 119.914 -0.069 0.000 2.311 632 V HA 0.336 4.456 4.120 0.000 0.000 0.275 632 V C -0.330 175.641 176.094 -0.205 0.000 1.022 632 V CA -0.422 61.770 62.300 -0.180 0.000 0.830 632 V CB 1.106 32.782 31.823 -0.244 0.000 1.012 632 V HN 0.620 nan 8.190 nan 0.000 0.452 633 V N 4.326 124.103 119.914 -0.227 0.000 2.406 633 V HA 0.352 4.473 4.120 0.000 0.000 0.272 633 V C 0.561 176.430 176.094 -0.374 0.000 1.043 633 V CA -0.000 62.144 62.300 -0.259 0.000 0.915 633 V CB 1.539 33.209 31.823 -0.255 0.000 0.988 633 V HN 0.819 nan 8.190 nan 0.000 0.466 634 S N 4.930 120.445 115.700 -0.308 0.000 2.442 634 S HA 0.690 5.160 4.470 0.000 0.000 0.297 634 S C -0.427 174.024 174.600 -0.248 0.000 1.131 634 S CA -0.586 57.441 58.200 -0.290 0.000 1.092 634 S CB 1.190 64.309 63.200 -0.136 0.000 0.998 634 S HN 0.842 nan 8.310 nan 0.000 0.478 635 V N 3.235 122.997 119.914 -0.254 0.000 2.994 635 V HA 0.651 4.771 4.120 0.000 0.000 0.318 635 V C 1.146 177.195 176.094 -0.074 0.000 1.085 635 V CA -0.396 61.779 62.300 -0.208 0.000 0.998 635 V CB 0.945 32.608 31.823 -0.266 0.000 1.063 635 V HN 0.877 nan 8.190 nan 0.000 0.447 636 S N 2.264 117.952 115.700 -0.020 0.000 2.436 636 S HA -0.081 4.390 4.470 0.000 0.000 0.215 636 S C 1.137 175.761 174.600 0.039 0.000 1.047 636 S CA 1.306 59.533 58.200 0.045 0.000 1.086 636 S CB -0.808 62.447 63.200 0.091 0.000 1.072 636 S HN 1.415 nan 8.310 nan 0.000 0.411 637 S N 2.079 117.798 115.700 0.033 0.000 2.652 637 S HA 0.399 4.870 4.470 0.000 0.000 0.270 637 S C -2.481 172.127 174.600 0.014 0.000 1.243 637 S CA -1.362 56.858 58.200 0.032 0.000 0.999 637 S CB 0.785 64.008 63.200 0.038 0.000 0.973 637 S HN 0.016 nan 8.310 nan 0.000 0.544 638 P HA 0.072 nan 4.420 nan 0.000 0.229 638 P C -0.054 177.247 177.300 0.002 0.000 1.160 638 P CA 0.824 63.929 63.100 0.009 0.000 0.777 638 P CB -0.146 31.566 31.700 0.020 0.000 0.814 639 D N -0.518 119.887 120.400 0.008 0.000 2.277 639 D HA -0.034 4.606 4.640 0.000 0.000 0.208 639 D C 1.879 178.180 176.300 0.003 0.000 0.962 639 D CA 0.774 54.777 54.000 0.006 0.000 0.865 639 D CB -0.503 40.306 40.800 0.015 0.000 0.939 639 D HN 0.074 nan 8.370 nan 0.000 0.510 640 A N 0.427 123.251 122.820 0.006 0.000 2.072 640 A HA 0.012 4.332 4.320 0.000 0.000 0.216 640 A C 2.184 179.774 177.584 0.010 0.000 1.156 640 A CA 0.297 52.341 52.037 0.012 0.000 0.701 640 A CB -0.428 18.574 19.000 0.003 0.000 0.816 640 A HN 0.114 nan 8.150 nan 0.000 0.458 641 V N 0.915 120.821 119.914 -0.012 0.000 2.252 641 V HA -0.299 3.822 4.120 0.000 0.000 0.249 641 V C 2.993 179.094 176.094 0.012 0.000 1.056 641 V CA 2.676 64.969 62.300 -0.011 0.000 1.022 641 V CB -1.635 30.165 31.823 -0.039 0.000 0.641 641 V HN 0.781 nan 8.190 nan 0.000 0.445 642 T N -1.859 112.682 114.554 -0.022 0.000 2.867 642 T HA -0.184 4.166 4.350 0.000 0.000 0.268 642 T C 1.739 176.372 174.700 -0.111 0.000 1.057 642 T CA 1.838 63.905 62.100 -0.054 0.000 1.136 642 T CB -0.791 68.044 68.868 -0.055 0.000 0.874 642 T HN 0.580 nan 8.240 nan 0.000 0.466 643 T N 0.800 115.285 114.554 -0.115 0.000 2.701 643 T HA -0.082 4.268 4.350 0.000 0.000 0.263 643 T C 1.606 176.111 174.700 -0.325 0.000 1.040 643 T CA 1.258 63.196 62.100 -0.270 0.000 1.147 643 T CB -0.824 67.965 68.868 -0.132 0.000 0.865 643 T HN 0.479 nan 8.240 nan 0.000 0.426 644 Y N 2.862 123.084 120.300 -0.130 0.000 2.207 644 Y HA -0.166 4.384 4.550 0.000 0.000 0.287 644 Y C 2.125 177.994 175.900 -0.052 0.000 1.156 644 Y CA 1.252 59.348 58.100 -0.006 0.000 1.182 644 Y CB -0.528 37.907 38.460 -0.042 0.000 0.979 644 Y HN 0.073 nan 8.280 nan 0.000 0.521 645 N N 0.127 118.790 118.700 -0.060 0.000 2.309 645 N HA -0.089 4.651 4.740 0.000 0.000 0.182 645 N C 1.960 177.357 175.510 -0.188 0.000 1.018 645 N CA 1.199 54.176 53.050 -0.123 0.000 0.876 645 N CB -0.792 37.671 38.487 -0.039 0.000 0.972 645 N HN 0.567 nan 8.380 nan 0.000 0.434 646 G N -0.359 108.291 108.800 -0.249 0.000 2.394 646 G HA2 -0.197 3.763 3.960 0.000 0.000 0.214 646 G HA3 -0.197 3.763 3.960 0.000 0.000 0.214 646 G C 1.046 175.799 174.900 -0.245 0.000 1.176 646 G CA 0.338 45.270 45.100 -0.280 0.000 0.786 646 G HN 0.261 nan 8.290 nan 0.000 0.533 647 Y N -0.127 120.065 120.300 -0.181 0.000 2.352 647 Y HA 0.123 4.673 4.550 0.000 0.000 0.292 647 Y C 2.455 178.196 175.900 -0.266 0.000 1.136 647 Y CA 0.228 58.204 58.100 -0.206 0.000 1.227 647 Y CB -0.531 37.802 38.460 -0.211 0.000 0.991 647 Y HN 0.178 nan 8.280 nan 0.000 0.545 648 L N -1.044 120.045 121.223 -0.223 0.000 2.095 648 L HA -0.107 4.233 4.340 0.000 0.000 0.204 648 L C 2.505 179.284 176.870 -0.152 0.000 1.080 648 L CA 2.001 56.679 54.840 -0.269 0.000 0.759 648 L CB -0.866 40.941 42.059 -0.420 0.000 0.914 648 L HN 0.190 nan 8.230 nan 0.000 0.439 649 T N -1.533 112.943 114.554 -0.129 0.000 2.812 649 T HA -0.003 4.347 4.350 0.000 0.000 0.264 649 T C 1.208 175.868 174.700 -0.067 0.000 1.042 649 T CA 0.962 63.010 62.100 -0.086 0.000 1.140 649 T CB -0.106 68.716 68.868 -0.078 0.000 0.870 649 T HN 0.396 nan 8.240 nan 0.000 0.445 650 S N 1.719 117.380 115.700 -0.065 0.000 2.634 650 S HA 0.324 4.794 4.470 0.000 0.000 0.254 650 S C 0.482 175.051 174.600 -0.050 0.000 1.299 650 S CA -0.345 57.826 58.200 -0.048 0.000 0.974 650 S CB 0.632 63.811 63.200 -0.035 0.000 1.001 650 S HN 0.768 nan 8.310 nan 0.000 0.584 651 S N 0.410 116.078 115.700 -0.053 0.000 2.589 651 S HA 0.315 4.786 4.470 0.000 0.000 0.265 651 S C 0.388 174.940 174.600 -0.081 0.000 1.342 651 S CA -0.664 57.490 58.200 -0.077 0.000 1.005 651 S CB 0.816 63.961 63.200 -0.091 0.000 0.909 651 S HN 0.583 nan 8.310 nan 0.000 0.555 652 S N 0.000 115.636 115.700 -0.106 0.000 2.498 652 S HA 0.000 4.470 4.470 0.000 0.000 0.327 652 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 652 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 652 S HN 0.000 nan 8.310 nan 0.000 0.517