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 3m4i_1_A DATA FIRST_RESID 448 DATA SEQUENCE TDPRKSELYV VEGDSAGXXX XXXXXXMFQA ILPLRGXXXX XXXXRIDRVL DATA SEQUENCE KNTEVQAIIT ALGTGIHDEF DIGKLRYHKI VLMADADVDG QHISTLLLTL DATA SEQUENCE LFRFMRPLIE NGHVFLAQPP LYKLKWQRSD PEFAYSDRER DGLLEAGLKA DATA SEQUENCE GKKINKEDGI QRYKGLGEMD AKELWETTMD PSVRVLRQVT LDDAAAADEL DATA SEQUENCE FSILMGE 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 448 T HA 0.000 nan 4.350 nan 0.000 0.228 448 T C 0.000 174.633 174.700 -0.112 0.000 1.109 448 T CA 0.000 62.058 62.100 -0.070 0.000 1.349 448 T CB 0.000 68.779 68.868 -0.149 0.000 0.612 449 D N 2.216 122.585 120.400 -0.052 0.000 2.506 449 D HA 0.146 4.762 4.640 -0.040 0.000 0.234 449 D C -1.381 174.881 176.300 -0.064 0.000 1.143 449 D CA -1.081 52.881 54.000 -0.063 0.000 0.871 449 D CB 1.348 42.128 40.800 -0.033 0.000 1.190 449 D HN 0.084 nan 8.370 nan 0.000 0.459 450 P HA -0.208 nan 4.420 nan 0.000 0.217 450 P C 1.093 178.409 177.300 0.026 0.000 1.151 450 P CA 1.193 64.238 63.100 -0.091 0.000 0.849 450 P CB 0.130 31.768 31.700 -0.104 0.000 0.787 451 R N 0.396 120.902 120.500 0.010 0.000 2.120 451 R HA -0.059 4.256 4.340 -0.040 0.000 0.234 451 R C 1.458 177.723 176.300 -0.060 0.000 1.123 451 R CA 1.561 57.641 56.100 -0.033 0.000 0.975 451 R CB -0.758 29.502 30.300 -0.066 0.000 0.866 451 R HN 0.003 nan 8.270 nan 0.000 0.446 452 K N 0.113 120.521 120.400 0.014 0.000 2.446 452 K HA 0.243 4.539 4.320 -0.040 0.000 0.203 452 K C -0.474 176.227 176.600 0.169 0.000 1.027 452 K CA 0.057 56.382 56.287 0.063 0.000 1.166 452 K CB 0.841 33.374 32.500 0.055 0.000 0.869 452 K HN 0.005 nan 8.250 nan 0.000 0.504 453 S N 0.976 116.803 115.700 0.212 0.000 2.503 453 S HA 0.387 4.833 4.470 -0.040 0.000 0.301 453 S C -0.545 174.345 174.600 0.484 0.000 1.087 453 S CA -0.738 57.676 58.200 0.357 0.000 1.042 453 S CB 2.231 65.555 63.200 0.207 0.000 1.043 453 S HN 0.111 nan 8.310 nan 0.000 0.489 454 E N 1.034 121.559 120.200 0.543 0.000 2.293 454 E HA 0.490 4.815 4.350 -0.040 0.000 0.270 454 E C -1.583 175.158 176.600 0.234 0.000 0.879 454 E CA -0.869 55.768 56.400 0.395 0.000 0.756 454 E CB 2.255 32.140 29.700 0.307 0.000 1.208 454 E HN 0.288 nan 8.360 nan 0.000 0.428 455 L N 2.845 124.027 121.223 -0.069 0.000 2.319 455 L HA 0.397 4.713 4.340 -0.040 0.000 0.281 455 L C -1.797 175.020 176.870 -0.088 0.000 1.005 455 L CA -0.403 54.240 54.840 -0.328 0.000 0.828 455 L CB 0.446 42.012 42.059 -0.821 0.000 1.227 455 L HN 0.485 nan 8.230 nan 0.000 0.415 456 Y N 3.937 124.175 120.300 -0.104 0.000 2.320 456 Y HA 0.534 5.074 4.550 -0.017 0.000 0.334 456 Y C -0.052 175.818 175.900 -0.050 0.000 1.055 456 Y CA -0.480 57.589 58.100 -0.052 0.000 1.143 456 Y CB 1.778 40.217 38.460 -0.034 0.000 1.193 456 Y HN 0.320 nan 8.280 nan 0.000 0.477 457 V N 5.806 125.743 119.914 0.039 0.000 2.313 457 V HA 0.245 4.341 4.120 -0.040 0.000 0.278 457 V C -0.583 175.546 176.094 0.058 0.000 1.017 457 V CA -0.851 61.469 62.300 0.033 0.000 0.823 457 V CB 0.974 32.798 31.823 0.002 0.000 1.010 457 V HN 0.461 nan 8.190 nan 0.000 0.443 458 V N 5.347 125.304 119.914 0.071 0.000 2.364 458 V HA 0.431 4.526 4.120 -0.040 0.000 0.272 458 V C 0.081 176.200 176.094 0.041 0.000 1.036 458 V CA -0.536 61.803 62.300 0.065 0.000 0.880 458 V CB 1.099 32.961 31.823 0.065 0.000 0.991 458 V HN 0.919 nan 8.190 nan 0.000 0.460 459 E N 2.878 123.099 120.200 0.035 0.000 2.212 459 E HA 0.741 5.066 4.350 -0.040 0.000 0.268 459 E C 0.531 177.146 176.600 0.024 0.000 0.902 459 E CA -0.349 56.070 56.400 0.031 0.000 0.779 459 E CB 2.493 32.213 29.700 0.034 0.000 1.172 459 E HN 0.677 nan 8.360 nan 0.000 0.409 460 G N 1.660 110.473 108.800 0.023 0.000 2.524 460 G HA2 -0.040 3.896 3.960 -0.040 0.000 0.172 460 G HA3 -0.040 3.896 3.960 -0.040 0.000 0.172 460 G C 0.164 175.079 174.900 0.025 0.000 1.636 460 G CA -0.070 45.048 45.100 0.029 0.000 0.732 460 G HN 0.431 nan 8.290 nan 0.000 0.753 461 D N 0.512 120.927 120.400 0.024 0.000 2.340 461 D HA 0.311 4.927 4.640 -0.040 0.000 0.220 461 D C 0.481 176.790 176.300 0.014 0.000 1.039 461 D CA 0.439 54.452 54.000 0.021 0.000 0.866 461 D CB 0.588 41.403 40.800 0.024 0.000 0.913 461 D HN 0.109 nan 8.370 nan 0.000 0.523 462 S N 0.302 116.008 115.700 0.011 0.000 2.300 462 S HA 0.586 5.031 4.470 -0.040 0.000 0.172 462 S C -0.274 174.325 174.600 -0.001 0.000 1.484 462 S CA -0.609 57.593 58.200 0.005 0.000 1.265 462 S CB 0.745 63.946 63.200 0.003 0.000 1.313 462 S HN 0.245 nan 8.310 nan 0.000 0.387 463 A N 0.865 123.686 122.820 0.001 0.000 2.248 463 A HA 0.912 5.208 4.320 -0.040 0.000 0.316 463 A C 0.963 178.542 177.584 -0.010 0.000 1.101 463 A CA -0.267 51.769 52.037 -0.002 0.000 0.875 463 A CB -0.229 18.776 19.000 0.009 0.000 1.207 463 A HN 0.593 nan 8.150 nan 0.000 0.504 475 F N 4.264 124.284 119.950 0.116 0.000 2.467 475 F HA 0.474 5.011 4.527 0.016 0.000 0.362 475 F C -0.168 175.742 175.800 0.184 0.000 1.090 475 F CA 0.735 58.814 58.000 0.132 0.000 1.202 475 F CB 0.696 39.771 39.000 0.124 0.000 1.113 475 F HN 0.555 nan 8.300 nan 0.000 0.541 476 Q N 5.959 125.623 119.800 -0.227 0.000 2.456 476 Q HA 0.520 4.836 4.340 -0.040 0.000 0.252 476 Q C -0.503 175.461 176.000 -0.059 0.000 1.042 476 Q CA -0.884 54.921 55.803 0.003 0.000 0.766 476 Q CB 1.534 30.268 28.738 -0.007 0.000 1.196 476 Q HN 0.769 nan 8.270 nan 0.000 0.504 477 A N 3.505 126.478 122.820 0.255 0.000 2.371 477 A HA 0.625 4.920 4.320 -0.040 0.000 0.257 477 A C -0.275 177.363 177.584 0.088 0.000 1.089 477 A CA -0.111 52.072 52.037 0.243 0.000 0.794 477 A CB 0.420 19.579 19.000 0.266 0.000 1.029 477 A HN 0.750 nan 8.150 nan 0.000 0.488 478 I N 1.534 122.146 120.570 0.070 0.000 2.533 478 I HA 0.413 4.559 4.170 -0.040 0.000 0.290 478 I C -0.943 175.202 176.117 0.047 0.000 1.056 478 I CA -0.141 61.196 61.300 0.061 0.000 1.057 478 I CB 1.789 39.807 38.000 0.030 0.000 1.240 478 I HN 0.462 nan 8.210 nan 0.000 0.423 479 L N 7.174 128.422 121.223 0.042 0.000 2.401 479 L HA 0.624 4.939 4.340 -0.040 0.000 0.266 479 L C -2.553 174.338 176.870 0.035 0.000 0.991 479 L CA -1.662 53.197 54.840 0.032 0.000 0.818 479 L CB 3.023 45.093 42.059 0.019 0.000 1.321 479 L HN 0.297 nan 8.230 nan 0.000 0.413 480 P HA 0.390 nan 4.420 nan 0.000 0.281 480 P C -1.387 175.931 177.300 0.029 0.000 1.264 480 P CA -0.611 62.507 63.100 0.030 0.000 0.824 480 P CB 2.186 33.902 31.700 0.026 0.000 1.092 481 L N 1.443 122.684 121.223 0.030 0.000 2.568 481 L HA 0.402 4.718 4.340 -0.040 0.000 0.262 481 L C -0.192 176.698 176.870 0.035 0.000 0.980 481 L CA -0.426 54.433 54.840 0.032 0.000 0.882 481 L CB 0.979 43.057 42.059 0.032 0.000 1.198 481 L HN 0.283 nan 8.230 nan 0.000 0.425 482 R N 2.090 122.610 120.500 0.034 0.000 2.560 482 R HA 0.897 5.213 4.340 -0.040 0.000 0.270 482 R C 0.032 176.358 176.300 0.044 0.000 1.074 482 R CA -0.067 56.054 56.100 0.035 0.000 1.140 482 R CB 1.366 31.684 30.300 0.029 0.000 1.073 482 R HN 0.821 nan 8.270 nan 0.000 0.527 493 I N 2.502 123.200 120.570 0.213 0.000 2.335 493 I HA -0.225 3.920 4.170 -0.040 0.000 0.251 493 I C 2.100 178.282 176.117 0.108 0.000 1.129 493 I CA 2.520 63.944 61.300 0.207 0.000 1.402 493 I CB 0.298 38.449 38.000 0.252 0.000 1.069 493 I HN 0.628 nan 8.210 nan 0.000 0.424 494 D N 0.369 120.814 120.400 0.074 0.000 2.183 494 D HA -0.199 4.417 4.640 -0.040 0.000 0.203 494 D C 2.266 178.566 176.300 0.001 0.000 0.969 494 D CA 1.460 55.467 54.000 0.013 0.000 0.842 494 D CB -0.514 40.294 40.800 0.014 0.000 0.957 494 D HN 0.383 nan 8.370 nan 0.000 0.484 495 R N 1.351 121.867 120.500 0.027 0.000 2.115 495 R HA 0.094 4.409 4.340 -0.040 0.000 0.226 495 R C 2.688 179.000 176.300 0.021 0.000 1.100 495 R CA 1.138 57.251 56.100 0.021 0.000 0.980 495 R CB -1.594 28.724 30.300 0.030 0.000 0.875 495 R HN 0.242 nan 8.270 nan 0.000 0.445 496 V N 1.056 120.992 119.914 0.037 0.000 2.427 496 V HA -0.145 3.951 4.120 -0.040 0.000 0.248 496 V C 2.514 178.608 176.094 -0.001 0.000 1.051 496 V CA 1.600 63.920 62.300 0.034 0.000 1.048 496 V CB -0.423 31.438 31.823 0.064 0.000 0.666 496 V HN 0.482 nan 8.190 nan 0.000 0.456 497 L N 0.373 121.575 121.223 -0.035 0.000 2.362 497 L HA -0.128 4.188 4.340 -0.040 0.000 0.219 497 L C 2.696 179.531 176.870 -0.058 0.000 1.134 497 L CA 1.716 56.506 54.840 -0.084 0.000 0.807 497 L CB -0.670 41.278 42.059 -0.186 0.000 0.927 497 L HN 0.441 nan 8.230 nan 0.000 0.447 498 K N -0.440 119.940 120.400 -0.033 0.000 2.356 498 K HA 0.017 4.312 4.320 -0.040 0.000 0.195 498 K C 0.892 177.486 176.600 -0.009 0.000 1.037 498 K CA 0.208 56.482 56.287 -0.022 0.000 1.014 498 K CB -0.567 31.924 32.500 -0.015 0.000 0.815 498 K HN 0.342 nan 8.250 nan 0.000 0.507 499 N N 1.362 120.061 118.700 -0.002 0.000 2.447 499 N HA -0.042 4.674 4.740 -0.040 0.000 0.263 499 N C 0.475 175.989 175.510 0.006 0.000 1.226 499 N CA 0.606 53.660 53.050 0.007 0.000 0.906 499 N CB 1.041 39.537 38.487 0.015 0.000 1.060 499 N HN 0.254 nan 8.380 nan 0.000 0.468 500 T N 3.757 118.316 114.554 0.008 0.000 2.665 500 T HA -0.182 4.144 4.350 -0.040 0.000 0.268 500 T C 1.380 176.088 174.700 0.014 0.000 1.035 500 T CA 1.481 63.587 62.100 0.010 0.000 1.151 500 T CB -0.066 68.809 68.868 0.011 0.000 0.862 500 T HN 0.626 nan 8.240 nan 0.000 0.438 501 E N 0.195 120.405 120.200 0.017 0.000 2.077 501 E HA -0.090 4.236 4.350 -0.040 0.000 0.193 501 E C 2.395 179.006 176.600 0.020 0.000 0.989 501 E CA 0.933 57.345 56.400 0.020 0.000 0.800 501 E CB -0.195 29.518 29.700 0.023 0.000 0.746 501 E HN 0.261 nan 8.360 nan 0.000 0.452 502 V N 1.326 121.250 119.914 0.017 0.000 2.307 502 V HA -0.282 3.814 4.120 -0.040 0.000 0.245 502 V C 2.275 178.376 176.094 0.011 0.000 1.045 502 V CA 1.780 64.089 62.300 0.015 0.000 1.024 502 V CB -0.507 31.322 31.823 0.010 0.000 0.651 502 V HN 0.258 nan 8.190 nan 0.000 0.449 503 Q N -0.262 119.541 119.800 0.005 0.000 2.096 503 Q HA -0.206 4.110 4.340 -0.040 0.000 0.204 503 Q C 2.422 178.431 176.000 0.016 0.000 0.982 503 Q CA 1.819 57.624 55.803 0.003 0.000 0.850 503 Q CB -0.407 28.330 28.738 -0.001 0.000 0.901 503 Q HN 0.688 nan 8.270 nan 0.000 0.422 504 A N 0.755 123.588 122.820 0.021 0.000 1.902 504 A HA -0.177 4.119 4.320 -0.040 0.000 0.217 504 A C 2.014 179.620 177.584 0.037 0.000 1.181 504 A CA 1.161 53.215 52.037 0.030 0.000 0.623 504 A CB -0.572 18.445 19.000 0.029 0.000 0.818 504 A HN 0.292 nan 8.150 nan 0.000 0.443 505 I N -0.392 120.196 120.570 0.031 0.000 2.142 505 I HA -0.257 3.889 4.170 -0.040 0.000 0.240 505 I C 2.333 178.480 176.117 0.049 0.000 1.078 505 I CA 1.389 62.708 61.300 0.032 0.000 1.343 505 I CB -0.328 37.686 38.000 0.023 0.000 1.046 505 I HN 0.290 nan 8.210 nan 0.000 0.405 506 I N 0.264 120.862 120.570 0.046 0.000 2.163 506 I HA -0.312 3.834 4.170 -0.040 0.000 0.243 506 I C 2.540 178.691 176.117 0.056 0.000 1.085 506 I CA 1.740 63.073 61.300 0.055 0.000 1.347 506 I CB -0.590 37.431 38.000 0.035 0.000 1.044 506 I HN 0.277 nan 8.210 nan 0.000 0.408 507 T N 0.707 115.287 114.554 0.044 0.000 2.708 507 T HA -0.168 4.158 4.350 -0.040 0.000 0.266 507 T C 2.057 176.798 174.700 0.067 0.000 1.037 507 T CA 1.433 63.557 62.100 0.041 0.000 1.146 507 T CB -0.405 68.481 68.868 0.030 0.000 0.865 507 T HN 0.483 nan 8.240 nan 0.000 0.435 508 A N 1.320 124.202 122.820 0.102 0.000 1.940 508 A HA -0.006 4.290 4.320 -0.040 0.000 0.219 508 A C 2.308 180.066 177.584 0.289 0.000 1.176 508 A CA 1.218 53.373 52.037 0.197 0.000 0.631 508 A CB -0.927 18.186 19.000 0.188 0.000 0.814 508 A HN 0.487 nan 8.150 nan 0.000 0.446 509 L N -1.357 119.992 121.223 0.210 0.000 2.127 509 L HA -0.074 4.242 4.340 -0.040 0.000 0.211 509 L C 2.133 179.051 176.870 0.080 0.000 1.089 509 L CA 1.002 55.965 54.840 0.206 0.000 0.757 509 L CB -0.630 41.516 42.059 0.146 0.000 0.899 509 L HN 0.627 nan 8.230 nan 0.000 0.434 510 G N -0.640 108.181 108.800 0.034 0.000 2.189 510 G HA2 -0.380 3.556 3.960 -0.040 0.000 0.267 510 G HA3 -0.380 3.556 3.960 -0.040 0.000 0.267 510 G C 0.994 175.836 174.900 -0.097 0.000 0.975 510 G CA 0.880 45.960 45.100 -0.033 0.000 0.644 510 G HN 0.415 nan 8.290 nan 0.000 0.537 511 T N -1.642 112.829 114.554 -0.139 0.000 3.043 511 T HA 0.453 4.779 4.350 -0.040 0.000 0.263 511 T C 2.075 176.626 174.700 -0.248 0.000 1.094 511 T CA 1.432 63.331 62.100 -0.335 0.000 1.127 511 T CB 0.238 68.715 68.868 -0.651 0.000 0.905 511 T HN 2.410 nan 8.240 nan 0.000 0.490 512 G N 1.624 110.383 108.800 -0.069 0.000 2.757 512 G HA2 0.031 3.967 3.960 -0.040 0.000 0.638 512 G HA3 0.031 3.967 3.960 -0.040 0.000 0.638 512 G C -0.578 174.412 174.900 0.150 0.000 1.344 512 G CA -0.472 44.637 45.100 0.015 0.000 0.855 512 G HN 1.283 nan 8.290 nan 0.000 0.537 513 I N -3.856 116.816 120.570 0.170 0.000 3.002 513 I HA 0.894 5.040 4.170 -0.040 0.000 0.310 513 I C 0.922 177.224 176.117 0.308 0.000 1.087 513 I CA -0.203 61.255 61.300 0.263 0.000 1.017 513 I CB 2.174 40.257 38.000 0.138 0.000 1.226 513 I HN 1.559 nan 8.210 nan 0.000 0.443 514 H N 1.990 121.200 119.070 0.234 0.000 1.452 514 H HA -0.292 4.240 4.556 -0.041 0.000 0.090 514 H C 0.701 176.113 175.328 0.139 0.000 0.740 514 H CA 2.448 58.609 56.048 0.189 0.000 1.901 514 H CB -1.114 28.772 29.762 0.207 0.000 2.257 514 H HN 0.873 nan 8.280 nan 0.000 0.961 515 D N 0.726 120.961 120.400 -0.275 0.000 2.269 515 D HA -0.056 4.560 4.640 -0.040 0.000 0.208 515 D C 1.571 177.859 176.300 -0.020 0.000 0.963 515 D CA 1.165 55.034 54.000 -0.219 0.000 0.864 515 D CB -0.078 40.564 40.800 -0.265 0.000 0.936 515 D HN 0.450 nan 8.370 nan 0.000 0.505 516 E N 0.065 120.295 120.200 0.051 0.000 2.489 516 E HA -0.017 4.308 4.350 -0.040 0.000 0.193 516 E C 0.335 176.979 176.600 0.074 0.000 1.057 516 E CA -0.390 56.041 56.400 0.052 0.000 0.866 516 E CB -0.251 29.475 29.700 0.044 0.000 0.916 516 E HN 0.257 nan 8.360 nan 0.000 0.500 517 F N 2.680 122.632 119.950 0.002 0.000 2.590 517 F HA -0.056 4.446 4.527 -0.043 0.000 0.389 517 F C 0.189 175.986 175.800 -0.005 0.000 1.049 517 F CA 0.191 58.197 58.000 0.009 0.000 1.199 517 F CB 0.436 39.449 39.000 0.021 0.000 1.058 517 F HN -0.277 nan 8.300 nan 0.000 0.556 518 D N 6.748 126.781 120.400 -0.611 0.000 2.440 518 D HA 0.106 4.721 4.640 -0.040 0.000 0.252 518 D C 0.727 176.666 176.300 -0.602 0.000 1.180 518 D CA -0.433 53.322 54.000 -0.408 0.000 0.894 518 D CB 0.897 41.566 40.800 -0.217 0.000 1.111 518 D HN 0.546 nan 8.370 nan 0.000 0.544 519 I N 3.383 123.701 120.570 -0.421 0.000 2.264 519 I HA -0.059 4.086 4.170 -0.040 0.000 0.248 519 I C 2.084 178.109 176.117 -0.153 0.000 1.111 519 I CA 1.780 62.948 61.300 -0.219 0.000 1.382 519 I CB -0.127 37.946 38.000 0.121 0.000 1.060 519 I HN 0.559 nan 8.210 nan 0.000 0.418 520 G N -0.336 108.394 108.800 -0.117 0.000 2.470 520 G HA2 -0.247 3.689 3.960 -0.040 0.000 0.220 520 G HA3 -0.247 3.689 3.960 -0.040 0.000 0.220 520 G C 1.652 176.487 174.900 -0.109 0.000 1.121 520 G CA 0.542 45.593 45.100 -0.083 0.000 0.766 520 G HN 0.406 nan 8.290 nan 0.000 0.553 521 K N -0.552 119.751 120.400 -0.163 0.000 2.417 521 K HA 0.223 4.519 4.320 -0.040 0.000 0.196 521 K C 0.141 176.643 176.600 -0.163 0.000 1.023 521 K CA -0.629 55.566 56.287 -0.155 0.000 1.122 521 K CB 0.238 32.643 32.500 -0.159 0.000 0.850 521 K HN 0.215 nan 8.250 nan 0.000 0.521 522 L N 1.677 122.796 121.223 -0.174 0.000 2.534 522 L HA -0.008 4.308 4.340 -0.040 0.000 0.271 522 L C 1.162 177.945 176.870 -0.145 0.000 1.178 522 L CA 0.436 55.185 54.840 -0.152 0.000 0.907 522 L CB 0.684 42.633 42.059 -0.183 0.000 1.164 522 L HN -0.079 nan 8.230 nan 0.000 0.482 523 R N 3.961 124.360 120.500 -0.169 0.000 2.246 523 R HA 0.114 4.429 4.340 -0.040 0.000 0.199 523 R C -0.837 175.090 176.300 -0.622 0.000 0.984 523 R CA 0.880 56.742 56.100 -0.396 0.000 1.015 523 R CB -0.028 29.993 30.300 -0.464 0.000 0.930 523 R HN 0.628 nan 8.270 nan 0.000 0.475 524 Y N -0.959 119.349 120.300 0.013 0.000 2.361 524 Y HA 0.214 4.747 4.550 -0.027 0.000 0.337 524 Y C 0.703 176.660 175.900 0.095 0.000 0.965 524 Y CA -1.034 57.112 58.100 0.077 0.000 1.091 524 Y CB 1.510 40.024 38.460 0.090 0.000 1.182 524 Y HN 0.041 nan 8.280 nan 0.000 0.450 525 H N 1.878 121.080 119.070 0.220 0.000 2.387 525 H HA 0.105 4.634 4.556 -0.045 0.000 0.299 525 H C -0.287 175.286 175.328 0.409 0.000 1.090 525 H CA 1.627 57.844 56.048 0.281 0.000 1.332 525 H CB 0.473 30.360 29.762 0.208 0.000 1.386 525 H HN 0.454 nan 8.280 nan 0.000 0.516 526 K N 0.296 120.839 120.400 0.239 0.000 2.378 526 K HA 0.394 4.690 4.320 -0.040 0.000 0.252 526 K C -1.298 175.398 176.600 0.160 0.000 0.931 526 K CA -0.774 55.612 56.287 0.165 0.000 0.794 526 K CB 2.502 35.013 32.500 0.018 0.000 1.181 526 K HN 0.061 nan 8.250 nan 0.000 0.425 527 I N 2.768 123.435 120.570 0.161 0.000 2.382 527 I HA 0.239 4.385 4.170 -0.040 0.000 0.285 527 I C -0.758 175.355 176.117 -0.008 0.000 1.007 527 I CA -0.967 60.361 61.300 0.046 0.000 1.142 527 I CB 1.735 39.778 38.000 0.071 0.000 1.289 527 I HN 0.104 nan 8.210 nan 0.000 0.453 528 V N 7.070 126.842 119.914 -0.236 0.000 2.384 528 V HA 0.419 4.515 4.120 -0.040 0.000 0.287 528 V C 0.097 176.007 176.094 -0.307 0.000 1.020 528 V CA -0.610 61.451 62.300 -0.398 0.000 0.850 528 V CB 1.553 32.742 31.823 -1.056 0.000 0.987 528 V HN 0.474 nan 8.190 nan 0.000 0.436 529 L N 5.589 126.730 121.223 -0.137 0.000 2.275 529 L HA 0.636 4.952 4.340 -0.040 0.000 0.288 529 L C -0.272 176.576 176.870 -0.037 0.000 1.046 529 L CA -0.155 54.647 54.840 -0.063 0.000 0.805 529 L CB 1.296 43.340 42.059 -0.024 0.000 1.193 529 L HN 0.632 nan 8.230 nan 0.000 0.426 530 M N 3.842 123.447 119.600 0.009 0.000 2.142 530 M HA 0.721 5.177 4.480 -0.040 0.000 0.299 530 M C -1.122 175.197 176.300 0.033 0.000 0.960 530 M CA -0.150 55.175 55.300 0.042 0.000 0.920 530 M CB 1.745 34.415 32.600 0.116 0.000 1.541 530 M HN 0.764 nan 8.290 nan 0.000 0.429 531 A N 3.061 125.894 122.820 0.021 0.000 2.594 531 A HA 0.715 5.011 4.320 -0.040 0.000 0.291 531 A C -1.548 176.038 177.584 0.004 0.000 1.105 531 A CA -0.888 51.157 52.037 0.014 0.000 0.694 531 A CB 1.295 20.305 19.000 0.017 0.000 1.291 531 A HN 0.687 nan 8.150 nan 0.000 0.410 532 D N 0.740 121.138 120.400 -0.004 0.000 2.362 532 D HA 0.392 5.007 4.640 -0.040 0.000 0.242 532 D C 1.347 177.639 176.300 -0.012 0.000 1.132 532 D CA 0.728 54.721 54.000 -0.012 0.000 0.907 532 D CB 1.323 42.114 40.800 -0.015 0.000 1.195 532 D HN 0.613 nan 8.370 nan 0.000 0.429 533 A N 1.894 124.706 122.820 -0.013 0.000 2.121 533 A HA -0.091 4.204 4.320 -0.040 0.000 0.218 533 A C 0.617 178.185 177.584 -0.027 0.000 1.154 533 A CA 0.753 52.782 52.037 -0.014 0.000 0.679 533 A CB -0.521 18.474 19.000 -0.009 0.000 0.795 533 A HN 0.680 nan 8.150 nan 0.000 0.458 534 D N -1.162 119.217 120.400 -0.035 0.000 2.369 534 D HA 0.180 4.796 4.640 -0.040 0.000 0.241 534 D C 1.131 177.375 176.300 -0.092 0.000 1.271 534 D CA 0.025 53.993 54.000 -0.054 0.000 0.942 534 D CB 0.128 40.900 40.800 -0.047 0.000 1.129 534 D HN -0.104 nan 8.370 nan 0.000 0.476 535 V N 0.505 120.334 119.914 -0.142 0.000 2.332 535 V HA -0.256 3.839 4.120 -0.040 0.000 0.248 535 V C 1.773 177.617 176.094 -0.416 0.000 1.055 535 V CA 2.244 64.370 62.300 -0.290 0.000 1.038 535 V CB -0.679 30.967 31.823 -0.296 0.000 0.651 535 V HN 0.549 nan 8.190 nan 0.000 0.450 536 D N 0.725 120.992 120.400 -0.222 0.000 2.123 536 D HA -0.140 4.476 4.640 -0.040 0.000 0.196 536 D C 2.203 178.486 176.300 -0.028 0.000 0.992 536 D CA 1.842 55.783 54.000 -0.098 0.000 0.833 536 D CB -0.452 40.332 40.800 -0.027 0.000 0.954 536 D HN 0.516 nan 8.370 nan 0.000 0.455 537 G N 0.558 109.337 108.800 -0.035 0.000 2.408 537 G HA2 -0.254 3.681 3.960 -0.040 0.000 0.217 537 G HA3 -0.254 3.681 3.960 -0.040 0.000 0.217 537 G C 1.605 176.513 174.900 0.012 0.000 1.150 537 G CA 0.362 45.461 45.100 -0.002 0.000 0.776 537 G HN 0.274 nan 8.290 nan 0.000 0.542 538 Q N -0.493 119.295 119.800 -0.020 0.000 2.050 538 Q HA -0.100 4.216 4.340 -0.040 0.000 0.202 538 Q C 2.224 178.286 176.000 0.103 0.000 0.980 538 Q CA 1.295 57.104 55.803 0.010 0.000 0.840 538 Q CB -0.278 28.439 28.738 -0.035 0.000 0.898 538 Q HN 0.707 nan 8.270 nan 0.000 0.424 539 H N -0.171 118.919 119.070 0.033 0.000 2.353 539 H HA -0.162 4.369 4.556 -0.042 0.000 0.298 539 H C 2.054 177.423 175.328 0.068 0.000 1.103 539 H CA 1.283 57.362 56.048 0.052 0.000 1.293 539 H CB 0.009 29.796 29.762 0.041 0.000 1.372 539 H HN 0.219 nan 8.280 nan 0.000 0.501 540 I N -0.173 120.506 120.570 0.181 0.000 2.286 540 I HA -0.206 3.940 4.170 -0.040 0.000 0.245 540 I C 2.471 178.637 176.117 0.081 0.000 1.104 540 I CA 0.762 62.130 61.300 0.113 0.000 1.397 540 I CB -0.174 37.877 38.000 0.083 0.000 1.072 540 I HN 0.095 nan 8.210 nan 0.000 0.417 541 S N 0.343 116.083 115.700 0.067 0.000 2.382 541 S HA -0.170 4.276 4.470 -0.040 0.000 0.228 541 S C 2.097 176.720 174.600 0.039 0.000 1.027 541 S CA 1.950 60.174 58.200 0.040 0.000 0.991 541 S CB -0.452 62.764 63.200 0.027 0.000 0.823 541 S HN 0.464 nan 8.310 nan 0.000 0.469 542 T N 2.705 117.304 114.554 0.075 0.000 2.708 542 T HA -0.068 4.258 4.350 -0.040 0.000 0.266 542 T C 1.794 176.532 174.700 0.063 0.000 1.037 542 T CA 1.264 63.416 62.100 0.087 0.000 1.146 542 T CB -0.492 68.470 68.868 0.158 0.000 0.865 542 T HN 0.228 nan 8.240 nan 0.000 0.435 543 L N 0.821 122.099 121.223 0.092 0.000 1.989 543 L HA -0.000 4.316 4.340 -0.040 0.000 0.211 543 L C 2.196 179.020 176.870 -0.077 0.000 1.071 543 L CA 1.586 56.427 54.840 0.002 0.000 0.749 543 L CB -0.765 41.351 42.059 0.095 0.000 0.890 543 L HN 0.150 nan 8.230 nan 0.000 0.431 544 L N -0.913 120.302 121.223 -0.013 0.000 2.056 544 L HA -0.135 4.181 4.340 -0.040 0.000 0.207 544 L C 2.275 179.136 176.870 -0.014 0.000 1.078 544 L CA 1.690 56.525 54.840 -0.008 0.000 0.749 544 L CB -0.591 41.475 42.059 0.012 0.000 0.901 544 L HN 0.296 nan 8.230 nan 0.000 0.433 545 L N -1.446 119.764 121.223 -0.022 0.000 2.141 545 L HA -0.188 4.128 4.340 -0.040 0.000 0.209 545 L C 2.256 179.109 176.870 -0.029 0.000 1.094 545 L CA 1.463 56.289 54.840 -0.024 0.000 0.763 545 L CB -0.920 41.113 42.059 -0.043 0.000 0.908 545 L HN 0.267 nan 8.230 nan 0.000 0.437 546 T N 0.268 114.764 114.554 -0.097 0.000 2.737 546 T HA -0.135 4.191 4.350 -0.040 0.000 0.265 546 T C 1.987 176.616 174.700 -0.119 0.000 1.038 546 T CA 1.127 63.132 62.100 -0.158 0.000 1.144 546 T CB -0.220 68.385 68.868 -0.439 0.000 0.866 546 T HN 0.177 nan 8.240 nan 0.000 0.434 547 L N 0.434 121.602 121.223 -0.091 0.000 2.042 547 L HA -0.075 4.241 4.340 -0.040 0.000 0.210 547 L C 2.478 179.414 176.870 0.110 0.000 1.076 547 L CA 1.184 56.071 54.840 0.078 0.000 0.749 547 L CB -0.614 41.502 42.059 0.094 0.000 0.893 547 L HN 0.249 nan 8.230 nan 0.000 0.432 548 L N -1.627 119.633 121.223 0.062 0.000 2.056 548 L HA -0.225 4.091 4.340 -0.040 0.000 0.207 548 L C 2.516 179.398 176.870 0.020 0.000 1.078 548 L CA 1.139 56.013 54.840 0.057 0.000 0.749 548 L CB -0.507 41.583 42.059 0.053 0.000 0.901 548 L HN 0.161 nan 8.230 nan 0.000 0.433 549 F N 0.723 120.592 119.950 -0.135 0.000 2.186 549 F HA -0.148 4.353 4.527 -0.042 0.000 0.299 549 F C 2.645 178.300 175.800 -0.242 0.000 1.090 549 F CA 1.442 59.341 58.000 -0.168 0.000 1.307 549 F CB -0.086 38.824 39.000 -0.150 0.000 1.019 549 F HN -0.143 nan 8.300 nan 0.000 0.489 550 R N -1.382 118.921 120.500 -0.328 0.000 2.100 550 R HA -0.004 4.312 4.340 -0.040 0.000 0.220 550 R C 1.515 177.329 176.300 -0.810 0.000 1.091 550 R CA 1.544 57.214 56.100 -0.717 0.000 0.986 550 R CB -0.289 29.404 30.300 -1.013 0.000 0.888 550 R HN 0.333 nan 8.270 nan 0.000 0.444 551 F N -1.682 118.208 119.950 -0.100 0.000 2.746 551 F HA 0.318 4.819 4.527 -0.042 0.000 0.313 551 F C 1.065 176.818 175.800 -0.078 0.000 1.095 551 F CA -0.084 57.888 58.000 -0.047 0.000 1.224 551 F CB 0.659 39.654 39.000 -0.009 0.000 1.060 551 F HN -0.218 nan 8.300 nan 0.000 0.584 552 M N -0.375 119.193 119.600 -0.053 0.000 3.181 552 M HA 0.238 4.694 4.480 -0.040 0.000 0.422 552 M C 1.303 177.336 176.300 -0.445 0.000 1.481 552 M CA -0.026 55.115 55.300 -0.265 0.000 0.783 552 M CB 0.684 33.354 32.600 0.118 0.000 1.437 552 M HN -0.071 nan 8.290 nan 0.000 0.505 553 R N 1.659 121.891 120.500 -0.446 0.000 2.134 553 R HA -0.175 4.141 4.340 -0.040 0.000 0.248 553 R C -1.023 175.104 176.300 -0.288 0.000 1.143 553 R CA 2.277 58.166 56.100 -0.352 0.000 0.957 553 R CB -0.865 29.192 30.300 -0.406 0.000 0.867 553 R HN 0.224 nan 8.270 nan 0.000 0.441 554 P HA -0.133 nan 4.420 nan 0.000 0.221 554 P C 0.833 178.168 177.300 0.059 0.000 1.145 554 P CA 1.085 64.105 63.100 -0.133 0.000 0.795 554 P CB -0.042 31.624 31.700 -0.056 0.000 0.775 555 L N -1.622 119.640 121.223 0.065 0.000 2.083 555 L HA -0.167 4.149 4.340 -0.040 0.000 0.209 555 L C 2.252 179.211 176.870 0.148 0.000 1.083 555 L CA 1.464 56.430 54.840 0.209 0.000 0.752 555 L CB -0.735 41.431 42.059 0.178 0.000 0.899 555 L HN -0.011 nan 8.230 nan 0.000 0.433 556 I N -0.435 120.159 120.570 0.040 0.000 2.235 556 I HA -0.205 3.941 4.170 -0.040 0.000 0.241 556 I C 2.445 178.546 176.117 -0.027 0.000 1.085 556 I CA 1.044 62.341 61.300 -0.004 0.000 1.378 556 I CB -0.280 37.733 38.000 0.020 0.000 1.076 556 I HN 0.173 nan 8.210 nan 0.000 0.415 557 E N 1.010 121.201 120.200 -0.015 0.000 2.130 557 E HA -0.223 4.102 4.350 -0.040 0.000 0.196 557 E C 1.176 177.760 176.600 -0.028 0.000 0.998 557 E CA 1.279 57.666 56.400 -0.023 0.000 0.806 557 E CB -0.272 29.412 29.700 -0.027 0.000 0.738 557 E HN 0.455 nan 8.360 nan 0.000 0.459 558 N N -0.371 118.331 118.700 0.004 0.000 2.383 558 N HA 0.047 4.763 4.740 -0.040 0.000 0.192 558 N C 0.552 175.912 175.510 -0.250 0.000 1.141 558 N CA 0.843 53.867 53.050 -0.043 0.000 0.851 558 N CB 0.891 39.442 38.487 0.107 0.000 0.976 558 N HN 0.265 nan 8.380 nan 0.000 0.465 559 G N 0.536 109.207 108.800 -0.215 0.000 2.198 559 G HA2 -0.294 3.642 3.960 -0.040 0.000 0.257 559 G HA3 -0.294 3.642 3.960 -0.040 0.000 0.257 559 G C 0.556 175.230 174.900 -0.377 0.000 1.042 559 G CA 0.203 45.118 45.100 -0.309 0.000 0.791 559 G HN 0.498 nan 8.290 nan 0.000 0.502 560 H N -1.332 117.677 119.070 -0.101 0.000 2.544 560 H HA 0.182 4.713 4.556 -0.042 0.000 0.269 560 H C 1.290 176.626 175.328 0.014 0.000 0.970 560 H CA 0.988 57.033 56.048 -0.006 0.000 1.219 560 H CB 0.594 30.376 29.762 0.033 0.000 1.421 560 H HN 0.340 nan 8.280 nan 0.000 0.555 561 V N 2.191 122.048 119.914 -0.094 0.000 2.432 561 V HA 0.210 4.306 4.120 -0.040 0.000 0.275 561 V C -0.367 175.493 176.094 -0.390 0.000 1.043 561 V CA -0.084 62.153 62.300 -0.105 0.000 0.925 561 V CB 0.653 32.440 31.823 -0.060 0.000 0.985 561 V HN -0.006 nan 8.190 nan 0.000 0.466 562 F N 3.763 123.666 119.950 -0.079 0.000 2.613 562 F HA 0.672 5.175 4.527 -0.039 0.000 0.314 562 F C -0.284 175.450 175.800 -0.111 0.000 1.075 562 F CA -0.866 57.076 58.000 -0.096 0.000 0.945 562 F CB 1.958 40.888 39.000 -0.118 0.000 1.310 562 F HN 0.184 nan 8.300 nan 0.000 0.467 563 L N 2.327 123.607 121.223 0.094 0.000 2.313 563 L HA 0.722 5.038 4.340 -0.040 0.000 0.283 563 L C -0.247 176.638 176.870 0.026 0.000 1.013 563 L CA -1.016 53.841 54.840 0.027 0.000 0.816 563 L CB 1.655 43.720 42.059 0.010 0.000 1.236 563 L HN 0.731 nan 8.230 nan 0.000 0.419 564 A N 2.664 125.481 122.820 -0.004 0.000 2.366 564 A HA 0.411 4.706 4.320 -0.040 0.000 0.272 564 A C -0.242 177.361 177.584 0.032 0.000 1.135 564 A CA -0.306 51.738 52.037 0.011 0.000 0.804 564 A CB 0.793 19.823 19.000 0.051 0.000 1.064 564 A HN 0.672 nan 8.150 nan 0.000 0.499 565 Q N 3.293 123.113 119.800 0.034 0.000 2.406 565 Q HA 0.448 4.763 4.340 -0.040 0.000 0.242 565 Q C -2.591 173.511 176.000 0.171 0.000 1.036 565 Q CA -1.843 54.008 55.803 0.080 0.000 0.904 565 Q CB 0.640 29.415 28.738 0.062 0.000 1.244 565 Q HN 0.459 nan 8.270 nan 0.000 0.478 566 P HA 0.203 nan 4.420 nan 0.000 0.274 566 P C -2.599 174.772 177.300 0.117 0.000 1.231 566 P CA -1.306 61.847 63.100 0.089 0.000 0.790 566 P CB 0.129 31.820 31.700 -0.016 0.000 0.951 567 P HA 0.071 nan 4.420 nan 0.000 0.269 567 P C 0.292 177.597 177.300 0.009 0.000 1.209 567 P CA 0.244 63.199 63.100 -0.242 0.000 0.776 567 P CB 0.834 32.371 31.700 -0.270 0.000 0.876 568 L N 1.142 122.345 121.223 -0.034 0.000 2.298 568 L HA 0.125 4.441 4.340 -0.040 0.000 0.209 568 L C 0.391 176.987 176.870 -0.458 0.000 1.084 568 L CA 0.869 55.582 54.840 -0.213 0.000 0.816 568 L CB -0.229 41.627 42.059 -0.337 0.000 0.967 568 L HN 0.356 nan 8.230 nan 0.000 0.460 569 Y N -0.950 119.379 120.300 0.047 0.000 2.553 569 Y HA 0.437 4.964 4.550 -0.039 0.000 0.347 569 Y C -0.265 175.553 175.900 -0.138 0.000 1.019 569 Y CA -1.111 56.912 58.100 -0.129 0.000 1.032 569 Y CB 1.744 40.118 38.460 -0.142 0.000 1.284 569 Y HN -0.248 nan 8.280 nan 0.000 0.466 570 K N 2.542 122.814 120.400 -0.214 0.000 2.358 570 K HA 0.567 4.863 4.320 -0.040 0.000 0.260 570 K C -1.956 174.393 176.600 -0.418 0.000 0.956 570 K CA -0.710 55.339 56.287 -0.397 0.000 0.834 570 K CB 0.790 33.079 32.500 -0.352 0.000 1.102 570 K HN 0.620 nan 8.250 nan 0.000 0.431 571 L N 5.130 126.049 121.223 -0.506 0.000 2.282 571 L HA 0.277 4.593 4.340 -0.040 0.000 0.287 571 L C -0.055 176.393 176.870 -0.705 0.000 1.075 571 L CA 0.081 54.534 54.840 -0.646 0.000 0.839 571 L CB 0.919 42.554 42.059 -0.706 0.000 1.219 571 L HN 0.476 nan 8.230 nan 0.000 0.434 572 K N 3.685 123.755 120.400 -0.549 0.000 2.307 572 K HA 0.107 4.403 4.320 -0.040 0.000 0.240 572 K C -0.854 175.582 176.600 -0.273 0.000 1.214 572 K CA -0.284 55.801 56.287 -0.336 0.000 1.149 572 K CB -0.110 32.261 32.500 -0.216 0.000 1.668 572 K HN 0.385 nan 8.250 nan 0.000 0.314 573 W N 2.317 123.566 121.300 -0.084 0.000 2.295 573 W HA -0.044 4.591 4.660 -0.042 0.000 0.335 573 W C 1.529 178.024 176.519 -0.040 0.000 1.351 573 W CA -0.540 56.771 57.345 -0.057 0.000 1.273 573 W CB 0.371 29.801 29.460 -0.050 0.000 1.214 573 W HN 0.414 nan 8.180 nan 0.000 0.563 574 Q N 2.303 122.233 119.800 0.216 0.000 2.030 574 Q HA -0.211 4.105 4.340 -0.040 0.000 0.204 574 Q C 2.089 178.146 176.000 0.095 0.000 0.986 574 Q CA 2.214 58.085 55.803 0.113 0.000 0.843 574 Q CB -0.479 28.313 28.738 0.090 0.000 0.904 574 Q HN 0.651 nan 8.270 nan 0.000 0.420 575 R N 0.538 121.097 120.500 0.098 0.000 2.700 575 R HA 0.369 4.684 4.340 -0.040 0.000 0.377 575 R C 0.295 176.626 176.300 0.051 0.000 1.130 575 R CA 0.483 56.618 56.100 0.059 0.000 1.055 575 R CB 0.001 30.322 30.300 0.035 0.000 1.387 575 R HN 0.422 nan 8.270 nan 0.000 0.580 576 S N -1.558 114.194 115.700 0.086 0.000 2.656 576 S HA 0.517 4.963 4.470 -0.040 0.000 0.273 576 S C -1.586 173.086 174.600 0.120 0.000 1.168 576 S CA -0.937 57.303 58.200 0.066 0.000 0.817 576 S CB 1.271 64.464 63.200 -0.013 0.000 1.146 576 S HN 0.161 nan 8.310 nan 0.000 0.475 577 D N 3.077 123.540 120.400 0.104 0.000 2.472 577 D HA 0.315 4.930 4.640 -0.040 0.000 0.237 577 D C -2.040 174.376 176.300 0.193 0.000 1.141 577 D CA -0.359 53.721 54.000 0.133 0.000 0.875 577 D CB 0.189 41.063 40.800 0.124 0.000 1.192 577 D HN 0.350 nan 8.370 nan 0.000 0.450 578 P HA 0.136 nan 4.420 nan 0.000 0.275 578 P C -0.506 176.761 177.300 -0.055 0.000 1.228 578 P CA -0.171 62.925 63.100 -0.007 0.000 0.786 578 P CB 1.108 32.694 31.700 -0.189 0.000 0.927 579 E N 0.825 120.956 120.200 -0.115 0.000 2.221 579 E HA 0.517 4.842 4.350 -0.040 0.000 0.268 579 E C -0.958 175.423 176.600 -0.366 0.000 0.933 579 E CA -0.556 55.829 56.400 -0.025 0.000 0.809 579 E CB 1.054 30.919 29.700 0.275 0.000 1.190 579 E HN 0.332 nan 8.360 nan 0.000 0.406 580 F N 0.862 120.856 119.950 0.073 0.000 2.482 580 F HA 0.544 5.053 4.527 -0.030 0.000 0.331 580 F C 0.086 175.822 175.800 -0.106 0.000 1.115 580 F CA -0.803 57.174 58.000 -0.039 0.000 0.955 580 F CB 1.816 40.755 39.000 -0.103 0.000 1.136 580 F HN 0.378 nan 8.300 nan 0.000 0.452 581 A N 2.510 125.349 122.820 0.032 0.000 2.330 581 A HA 0.607 4.902 4.320 -0.040 0.000 0.327 581 A C -1.085 176.459 177.584 -0.067 0.000 1.155 581 A CA -0.435 51.641 52.037 0.065 0.000 0.803 581 A CB 0.391 19.488 19.000 0.161 0.000 1.208 581 A HN 0.839 nan 8.150 nan 0.000 0.477 582 Y N 1.344 121.764 120.300 0.199 0.000 2.458 582 Y HA 0.277 4.800 4.550 -0.045 0.000 0.256 582 Y C 1.088 177.070 175.900 0.138 0.000 1.159 582 Y CA 0.749 58.938 58.100 0.147 0.000 1.261 582 Y CB 0.483 39.002 38.460 0.100 0.000 1.119 582 Y HN 0.756 nan 8.280 nan 0.000 0.524 583 S N -2.610 113.257 115.700 0.278 0.000 2.587 583 S HA 0.239 4.685 4.470 -0.040 0.000 0.269 583 S C -0.383 174.362 174.600 0.242 0.000 1.154 583 S CA -0.877 57.462 58.200 0.230 0.000 0.824 583 S CB 1.356 64.658 63.200 0.169 0.000 1.118 583 S HN -0.075 nan 8.310 nan 0.000 0.462 584 D N 0.811 121.334 120.400 0.205 0.000 2.144 584 D HA -0.037 4.578 4.640 -0.040 0.000 0.199 584 D C 1.846 178.159 176.300 0.022 0.000 0.984 584 D CA 1.290 55.347 54.000 0.095 0.000 0.834 584 D CB -0.224 40.627 40.800 0.086 0.000 0.955 584 D HN 0.591 nan 8.370 nan 0.000 0.465 585 R N 0.689 121.222 120.500 0.055 0.000 2.073 585 R HA -0.133 4.183 4.340 -0.040 0.000 0.234 585 R C 2.093 178.422 176.300 0.047 0.000 1.134 585 R CA 1.427 57.553 56.100 0.042 0.000 0.952 585 R CB -0.030 30.301 30.300 0.052 0.000 0.850 585 R HN 0.171 nan 8.270 nan 0.000 0.433 586 E N 0.141 120.391 120.200 0.083 0.000 2.106 586 E HA -0.232 4.094 4.350 -0.040 0.000 0.192 586 E C 2.126 178.765 176.600 0.066 0.000 0.984 586 E CA 0.851 57.311 56.400 0.101 0.000 0.806 586 E CB -0.017 29.784 29.700 0.169 0.000 0.750 586 E HN 0.239 nan 8.360 nan 0.000 0.458 587 R N 0.616 121.124 120.500 0.014 0.000 2.080 587 R HA -0.186 4.130 4.340 -0.040 0.000 0.236 587 R C 1.508 177.752 176.300 -0.093 0.000 1.137 587 R CA 2.171 58.207 56.100 -0.108 0.000 0.943 587 R CB -0.217 29.845 30.300 -0.396 0.000 0.846 587 R HN 0.137 nan 8.270 nan 0.000 0.431 588 D N -0.547 119.806 120.400 -0.079 0.000 2.117 588 D HA -0.099 4.517 4.640 -0.040 0.000 0.197 588 D C 1.762 178.065 176.300 0.004 0.000 0.987 588 D CA 1.546 55.517 54.000 -0.047 0.000 0.829 588 D CB -0.656 40.121 40.800 -0.039 0.000 0.961 588 D HN 0.519 nan 8.370 nan 0.000 0.460 589 G N 0.685 109.500 108.800 0.024 0.000 2.433 589 G HA2 -0.201 3.734 3.960 -0.040 0.000 0.216 589 G HA3 -0.201 3.734 3.960 -0.040 0.000 0.216 589 G C 1.741 176.684 174.900 0.072 0.000 1.186 589 G CA 0.382 45.509 45.100 0.045 0.000 0.779 589 G HN 0.249 nan 8.290 nan 0.000 0.543 590 L N -0.131 121.150 121.223 0.098 0.000 2.083 590 L HA 0.015 4.331 4.340 -0.040 0.000 0.209 590 L C 2.920 179.955 176.870 0.276 0.000 1.083 590 L CA 0.429 55.370 54.840 0.168 0.000 0.752 590 L CB -0.351 41.821 42.059 0.189 0.000 0.899 590 L HN 0.178 nan 8.230 nan 0.000 0.433 591 L N -0.615 120.728 121.223 0.201 0.000 2.017 591 L HA -0.219 4.097 4.340 -0.040 0.000 0.208 591 L C 2.812 179.827 176.870 0.241 0.000 1.073 591 L CA 1.253 56.240 54.840 0.246 0.000 0.745 591 L CB -0.481 41.596 42.059 0.029 0.000 0.894 591 L HN 0.321 nan 8.230 nan 0.000 0.432 592 E N 0.294 120.564 120.200 0.117 0.000 2.051 592 E HA -0.235 4.091 4.350 -0.040 0.000 0.192 592 E C 2.142 178.774 176.600 0.053 0.000 0.991 592 E CA 1.439 57.882 56.400 0.072 0.000 0.799 592 E CB 0.066 29.790 29.700 0.039 0.000 0.748 592 E HN 0.447 nan 8.360 nan 0.000 0.449 593 A N 0.729 123.577 122.820 0.047 0.000 1.902 593 A HA -0.099 4.197 4.320 -0.040 0.000 0.217 593 A C 2.450 179.982 177.584 -0.087 0.000 1.181 593 A CA 1.959 53.992 52.037 -0.006 0.000 0.623 593 A CB -1.095 17.907 19.000 0.004 0.000 0.818 593 A HN 0.407 nan 8.150 nan 0.000 0.443 594 G N -0.144 108.580 108.800 -0.126 0.000 2.433 594 G HA2 -0.156 3.780 3.960 -0.040 0.000 0.216 594 G HA3 -0.156 3.780 3.960 -0.040 0.000 0.216 594 G C 1.547 176.227 174.900 -0.366 0.000 1.186 594 G CA 1.025 45.790 45.100 -0.559 0.000 0.779 594 G HN 0.425 nan 8.290 nan 0.000 0.543 595 L N 0.065 121.266 121.223 -0.036 0.000 2.131 595 L HA -0.030 4.286 4.340 -0.040 0.000 0.210 595 L C 2.808 179.664 176.870 -0.024 0.000 1.092 595 L CA 1.278 56.138 54.840 0.032 0.000 0.759 595 L CB -0.254 41.871 42.059 0.110 0.000 0.903 595 L HN 0.199 nan 8.230 nan 0.000 0.435 596 K N 0.272 120.651 120.400 -0.036 0.000 2.097 596 K HA -0.121 4.175 4.320 -0.040 0.000 0.205 596 K C 2.089 178.652 176.600 -0.063 0.000 1.050 596 K CA 1.130 57.394 56.287 -0.037 0.000 0.938 596 K CB -0.021 32.463 32.500 -0.027 0.000 0.718 596 K HN 0.274 nan 8.250 nan 0.000 0.442 597 A N -0.035 122.721 122.820 -0.107 0.000 2.119 597 A HA 0.066 4.362 4.320 -0.040 0.000 0.217 597 A C 1.417 178.931 177.584 -0.116 0.000 1.153 597 A CA 1.408 53.371 52.037 -0.123 0.000 0.692 597 A CB -0.334 18.558 19.000 -0.181 0.000 0.799 597 A HN 0.553 nan 8.150 nan 0.000 0.458 598 G N -1.330 107.404 108.800 -0.112 0.000 2.168 598 G HA2 -0.183 3.753 3.960 -0.040 0.000 0.197 598 G HA3 -0.183 3.753 3.960 -0.040 0.000 0.197 598 G C 0.116 174.962 174.900 -0.091 0.000 0.997 598 G CA 0.107 45.160 45.100 -0.078 0.000 0.658 598 G HN 0.528 nan 8.290 nan 0.000 0.513 599 K N 0.668 120.957 120.400 -0.184 0.000 2.295 599 K HA 0.446 4.742 4.320 -0.040 0.000 0.270 599 K C 0.317 176.944 176.600 0.045 0.000 1.011 599 K CA 0.220 56.384 56.287 -0.204 0.000 0.953 599 K CB 0.663 32.733 32.500 -0.717 0.000 0.956 599 K HN 0.165 nan 8.250 nan 0.000 0.477 600 K N 2.080 122.588 120.400 0.180 0.000 2.164 600 K HA 0.503 4.799 4.320 -0.040 0.000 0.258 600 K C -0.749 176.050 176.600 0.332 0.000 0.951 600 K CA -0.643 55.776 56.287 0.220 0.000 0.844 600 K CB 1.465 34.032 32.500 0.111 0.000 1.099 600 K HN 0.439 nan 8.250 nan 0.000 0.435 601 I N 1.354 122.042 120.570 0.196 0.000 2.722 601 I HA 0.169 4.315 4.170 -0.040 0.000 0.295 601 I C -1.114 174.985 176.117 -0.030 0.000 1.161 601 I CA -0.780 60.529 61.300 0.015 0.000 1.032 601 I CB 1.989 39.847 38.000 -0.237 0.000 1.244 601 I HN 0.593 nan 8.210 nan 0.000 0.421 602 N N 6.089 124.746 118.700 -0.070 0.000 2.442 602 N HA 0.076 4.792 4.740 -0.040 0.000 0.265 602 N C 0.732 176.192 175.510 -0.082 0.000 1.138 602 N CA -0.038 52.976 53.050 -0.060 0.000 0.956 602 N CB 1.299 39.750 38.487 -0.059 0.000 1.067 602 N HN 0.706 nan 8.380 nan 0.000 0.474 603 K N 3.049 123.413 120.400 -0.059 0.000 2.283 603 K HA -0.084 4.212 4.320 -0.040 0.000 0.202 603 K C 0.700 177.260 176.600 -0.066 0.000 1.048 603 K CA 1.256 57.505 56.287 -0.063 0.000 0.948 603 K CB 0.204 32.679 32.500 -0.042 0.000 0.742 603 K HN 0.556 nan 8.250 nan 0.000 0.458 604 E N 0.957 121.122 120.200 -0.058 0.000 2.166 604 E HA -0.087 4.239 4.350 -0.040 0.000 0.192 604 E C 0.658 177.221 176.600 -0.063 0.000 0.967 604 E CA 1.151 57.520 56.400 -0.053 0.000 0.840 604 E CB 0.240 29.916 29.700 -0.039 0.000 0.795 604 E HN 0.601 nan 8.360 nan 0.000 0.470 605 D N -1.279 119.076 120.400 -0.075 0.000 2.525 605 D HA 0.040 4.656 4.640 -0.040 0.000 0.231 605 D C 1.460 177.689 176.300 -0.118 0.000 1.216 605 D CA 0.180 54.129 54.000 -0.084 0.000 0.813 605 D CB -0.274 40.488 40.800 -0.063 0.000 1.108 605 D HN 0.076 nan 8.370 nan 0.000 0.524 606 G N 0.426 109.139 108.800 -0.145 0.000 2.509 606 G HA2 0.082 4.017 3.960 -0.040 0.000 0.218 606 G HA3 0.082 4.017 3.960 -0.040 0.000 0.218 606 G C 0.408 175.141 174.900 -0.280 0.000 1.124 606 G CA 0.367 45.340 45.100 -0.212 0.000 0.776 606 G HN 0.276 nan 8.290 nan 0.000 0.547 607 I N 0.243 120.674 120.570 -0.232 0.000 2.390 607 I HA 0.251 4.396 4.170 -0.040 0.000 0.283 607 I C -0.128 175.894 176.117 -0.158 0.000 1.016 607 I CA -0.546 60.615 61.300 -0.232 0.000 1.151 607 I CB 2.027 39.882 38.000 -0.242 0.000 1.293 607 I HN -0.045 nan 8.210 nan 0.000 0.458 608 Q N 6.343 126.017 119.800 -0.210 0.000 2.296 608 Q HA 0.359 4.674 4.340 -0.040 0.000 0.257 608 Q C -0.220 175.611 176.000 -0.282 0.000 0.942 608 Q CA -0.729 54.920 55.803 -0.256 0.000 0.939 608 Q CB 1.083 29.603 28.738 -0.364 0.000 1.198 608 Q HN 0.521 nan 8.270 nan 0.000 0.429 609 R N 4.606 125.000 120.500 -0.177 0.000 2.198 609 R HA 0.175 4.491 4.340 -0.040 0.000 0.339 609 R C -1.280 174.867 176.300 -0.256 0.000 1.020 609 R CA -0.258 55.706 56.100 -0.227 0.000 0.864 609 R CB 0.434 30.703 30.300 -0.051 0.000 1.105 609 R HN 0.628 nan 8.270 nan 0.000 0.463 610 Y N 3.108 123.298 120.300 -0.183 0.000 2.425 610 Y HA 0.082 4.612 4.550 -0.032 0.000 0.331 610 Y C 1.547 177.378 175.900 -0.114 0.000 1.157 610 Y CA 0.481 58.512 58.100 -0.115 0.000 1.372 610 Y CB 1.168 39.568 38.460 -0.100 0.000 1.253 610 Y HN 0.745 nan 8.280 nan 0.000 0.536 611 K N 2.012 122.479 120.400 0.111 0.000 2.370 611 K HA 0.496 4.792 4.320 -0.040 0.000 0.194 611 K C 0.615 177.232 176.600 0.029 0.000 1.070 611 K CA 0.856 57.166 56.287 0.039 0.000 0.998 611 K CB 0.436 32.952 32.500 0.026 0.000 0.911 611 K HN 0.922 nan 8.250 nan 0.000 0.533 612 G N -1.305 107.519 108.800 0.041 0.000 2.576 612 G HA2 0.421 4.357 3.960 -0.040 0.000 0.290 612 G HA3 0.421 4.357 3.960 -0.040 0.000 0.290 612 G C 0.286 175.154 174.900 -0.052 0.000 1.442 612 G CA -0.467 44.630 45.100 -0.004 0.000 0.792 612 G HN 0.038 nan 8.290 nan 0.000 0.491 613 L N 0.634 121.814 121.223 -0.073 0.000 2.131 613 L HA 0.043 4.359 4.340 -0.040 0.000 0.210 613 L C 2.936 179.750 176.870 -0.094 0.000 1.092 613 L CA 1.683 56.455 54.840 -0.114 0.000 0.759 613 L CB -0.191 41.826 42.059 -0.071 0.000 0.903 613 L HN 0.722 nan 8.230 nan 0.000 0.435 614 G N -0.897 107.877 108.800 -0.042 0.000 2.498 614 G HA2 -0.206 3.729 3.960 -0.040 0.000 0.219 614 G HA3 -0.206 3.729 3.960 -0.040 0.000 0.219 614 G C 1.415 176.315 174.900 -0.001 0.000 1.119 614 G CA 0.318 45.407 45.100 -0.018 0.000 0.766 614 G HN 0.417 nan 8.290 nan 0.000 0.552 615 E N -0.529 119.677 120.200 0.009 0.000 2.285 615 E HA 0.112 4.438 4.350 -0.040 0.000 0.194 615 E C 0.999 177.655 176.600 0.094 0.000 0.997 615 E CA -0.034 56.416 56.400 0.084 0.000 0.845 615 E CB 0.031 29.848 29.700 0.196 0.000 0.782 615 E HN 0.424 nan 8.360 nan 0.000 0.491 616 M N 2.014 121.586 119.600 -0.047 0.000 2.250 616 M HA 0.037 4.492 4.480 -0.040 0.000 0.344 616 M C 0.121 176.421 176.300 -0.001 0.000 1.150 616 M CA -0.462 54.800 55.300 -0.063 0.000 1.147 616 M CB 0.647 33.088 32.600 -0.266 0.000 1.498 616 M HN -0.073 nan 8.290 nan 0.000 0.461 617 D N 1.823 122.249 120.400 0.044 0.000 2.304 617 D HA 0.221 4.837 4.640 -0.040 0.000 0.247 617 D C 0.682 176.990 176.300 0.014 0.000 1.089 617 D CA -0.280 53.742 54.000 0.037 0.000 0.910 617 D CB 1.190 42.027 40.800 0.062 0.000 1.199 617 D HN 0.666 nan 8.370 nan 0.000 0.426 618 A N 3.291 126.116 122.820 0.009 0.000 1.927 618 A HA -0.276 4.019 4.320 -0.040 0.000 0.220 618 A C 2.097 179.700 177.584 0.031 0.000 1.185 618 A CA 2.130 54.171 52.037 0.006 0.000 0.639 618 A CB -0.714 18.284 19.000 -0.003 0.000 0.820 618 A HN 0.768 nan 8.150 nan 0.000 0.451 619 K N -0.477 119.945 120.400 0.036 0.000 2.026 619 K HA -0.183 4.113 4.320 -0.040 0.000 0.208 619 K C 1.950 178.609 176.600 0.097 0.000 1.048 619 K CA 1.745 58.071 56.287 0.066 0.000 0.929 619 K CB -0.182 32.347 32.500 0.048 0.000 0.713 619 K HN 0.647 nan 8.250 nan 0.000 0.439 620 E N 0.630 120.857 120.200 0.046 0.000 2.150 620 E HA -0.169 4.157 4.350 -0.040 0.000 0.193 620 E C 2.018 178.508 176.600 -0.184 0.000 0.985 620 E CA 0.672 57.038 56.400 -0.057 0.000 0.814 620 E CB -0.023 29.698 29.700 0.035 0.000 0.752 620 E HN 0.254 nan 8.360 nan 0.000 0.466 621 L N -0.087 121.071 121.223 -0.108 0.000 2.046 621 L HA -0.174 4.141 4.340 -0.040 0.000 0.208 621 L C 2.191 178.991 176.870 -0.118 0.000 1.077 621 L CA 1.587 56.345 54.840 -0.137 0.000 0.747 621 L CB -0.191 41.815 42.059 -0.088 0.000 0.896 621 L HN 0.252 nan 8.230 nan 0.000 0.432 622 W N 0.938 122.134 121.300 -0.173 0.000 2.379 622 W HA -0.193 4.409 4.660 -0.096 0.000 0.307 622 W C 2.364 178.790 176.519 -0.155 0.000 1.200 622 W CA 1.991 59.229 57.345 -0.179 0.000 1.297 622 W CB -0.123 29.243 29.460 -0.157 0.000 1.140 622 W HN 0.156 nan 8.180 nan 0.000 0.507 623 E N -1.040 119.164 120.200 0.007 0.000 2.097 623 E HA -0.275 4.051 4.350 -0.040 0.000 0.196 623 E C 2.106 178.522 176.600 -0.306 0.000 1.000 623 E CA 2.409 58.739 56.400 -0.118 0.000 0.804 623 E CB -0.418 29.290 29.700 0.013 0.000 0.740 623 E HN 0.425 nan 8.360 nan 0.000 0.454 624 T N -2.906 111.452 114.554 -0.327 0.000 3.044 624 T HA -0.001 4.325 4.350 -0.040 0.000 0.255 624 T C 1.926 176.563 174.700 -0.105 0.000 1.073 624 T CA 1.101 63.071 62.100 -0.217 0.000 1.125 624 T CB 0.203 68.824 68.868 -0.412 0.000 0.908 624 T HN 0.206 nan 8.240 nan 0.000 0.480 625 T N -1.746 112.678 114.554 -0.217 0.000 2.958 625 T HA 0.412 4.738 4.350 -0.040 0.000 0.256 625 T C 1.663 176.236 174.700 -0.212 0.000 0.983 625 T CA -0.360 61.661 62.100 -0.131 0.000 0.924 625 T CB -0.096 68.742 68.868 -0.050 0.000 1.136 625 T HN 0.278 nan 8.240 nan 0.000 0.506 626 M N 0.780 120.041 119.600 -0.566 0.000 2.538 626 M HA 0.320 4.776 4.480 -0.040 0.000 0.259 626 M C 0.102 175.859 176.300 -0.905 0.000 1.217 626 M CA -0.189 54.637 55.300 -0.789 0.000 1.131 626 M CB 0.371 32.345 32.600 -1.043 0.000 1.382 626 M HN 0.036 nan 8.290 nan 0.000 0.520 627 D N 2.677 122.341 120.400 -1.227 0.000 2.382 627 D HA 0.056 4.672 4.640 -0.040 0.000 0.259 627 D C -1.865 174.202 176.300 -0.390 0.000 1.224 627 D CA -1.529 51.893 54.000 -0.964 0.000 0.894 627 D CB 1.302 41.578 40.800 -0.872 0.000 1.127 627 D HN -0.035 nan 8.370 nan 0.000 0.487 628 P HA -0.132 nan 4.420 nan 0.000 0.219 628 P C 1.155 178.399 177.300 -0.094 0.000 1.146 628 P CA 1.061 64.093 63.100 -0.114 0.000 0.808 628 P CB 0.114 31.789 31.700 -0.043 0.000 0.779 629 S N -2.260 113.394 115.700 -0.077 0.000 2.496 629 S HA 0.006 4.452 4.470 -0.040 0.000 0.224 629 S C 1.623 176.190 174.600 -0.054 0.000 0.996 629 S CA 0.673 58.846 58.200 -0.045 0.000 0.927 629 S CB -1.000 62.195 63.200 -0.008 0.000 0.774 629 S HN -0.013 nan 8.310 nan 0.000 0.524 630 V N 1.844 121.701 119.914 -0.096 0.000 2.911 630 V HA 0.204 4.299 4.120 -0.040 0.000 0.237 630 V C 1.273 177.289 176.094 -0.130 0.000 1.156 630 V CA 0.197 62.452 62.300 -0.075 0.000 1.180 630 V CB -0.562 31.230 31.823 -0.052 0.000 0.932 630 V HN 0.570 nan 8.190 nan 0.000 0.483 631 R N 1.400 121.791 120.500 -0.183 0.000 2.740 631 R HA 0.112 4.427 4.340 -0.040 0.000 0.263 631 R C -0.882 175.260 176.300 -0.264 0.000 0.997 631 R CA 0.210 56.186 56.100 -0.207 0.000 1.108 631 R CB 0.169 30.366 30.300 -0.173 0.000 0.969 631 R HN 0.142 nan 8.270 nan 0.000 0.431 632 V N 4.991 124.705 119.914 -0.334 0.000 2.304 632 V HA 0.291 4.387 4.120 -0.040 0.000 0.278 632 V C 0.054 176.059 176.094 -0.150 0.000 1.018 632 V CA -0.596 61.512 62.300 -0.321 0.000 0.814 632 V CB 0.772 32.255 31.823 -0.567 0.000 1.021 632 V HN 0.557 nan 8.190 nan 0.000 0.440 633 L N 4.791 125.958 121.223 -0.092 0.000 2.325 633 L HA 0.691 5.007 4.340 -0.040 0.000 0.278 633 L C -0.072 176.850 176.870 0.087 0.000 1.023 633 L CA -0.815 54.022 54.840 -0.005 0.000 0.811 633 L CB 2.134 44.148 42.059 -0.076 0.000 1.249 633 L HN 0.475 nan 8.230 nan 0.000 0.431 634 R N 1.585 122.166 120.500 0.134 0.000 2.393 634 R HA 0.265 4.581 4.340 -0.040 0.000 0.315 634 R C -0.674 175.684 176.300 0.097 0.000 0.952 634 R CA -0.498 55.662 56.100 0.101 0.000 0.842 634 R CB 1.656 31.975 30.300 0.032 0.000 1.163 634 R HN 0.469 nan 8.270 nan 0.000 0.450 635 Q N 2.229 122.033 119.800 0.005 0.000 2.311 635 Q HA 0.151 4.467 4.340 -0.040 0.000 0.272 635 Q C -0.690 175.136 176.000 -0.290 0.000 1.012 635 Q CA -0.130 55.438 55.803 -0.392 0.000 0.891 635 Q CB 0.833 29.349 28.738 -0.370 0.000 1.201 635 Q HN 0.366 nan 8.270 nan 0.000 0.391 636 V N 5.130 124.829 119.914 -0.359 0.000 2.427 636 V HA 0.139 4.235 4.120 -0.040 0.000 0.268 636 V C 0.657 176.635 176.094 -0.193 0.000 1.046 636 V CA -0.231 61.944 62.300 -0.209 0.000 0.970 636 V CB 0.481 32.208 31.823 -0.161 0.000 1.001 636 V HN 0.969 nan 8.190 nan 0.000 0.476 637 T N 2.525 116.999 114.554 -0.133 0.000 2.824 637 T HA 0.366 4.692 4.350 -0.040 0.000 0.277 637 T C 0.990 175.650 174.700 -0.066 0.000 0.975 637 T CA -0.568 61.471 62.100 -0.101 0.000 0.966 637 T CB 1.161 69.981 68.868 -0.079 0.000 1.054 637 T HN 0.270 nan 8.240 nan 0.000 0.533 638 L N 0.560 121.766 121.223 -0.029 0.000 2.083 638 L HA 0.019 4.335 4.340 -0.040 0.000 0.209 638 L C 1.991 178.853 176.870 -0.014 0.000 1.083 638 L CA 1.905 56.766 54.840 0.035 0.000 0.752 638 L CB -1.069 41.029 42.059 0.064 0.000 0.899 638 L HN 0.712 nan 8.230 nan 0.000 0.433 639 D N -0.397 119.977 120.400 -0.044 0.000 2.117 639 D HA -0.173 4.443 4.640 -0.040 0.000 0.197 639 D C 1.787 178.013 176.300 -0.123 0.000 0.987 639 D CA 1.280 55.235 54.000 -0.075 0.000 0.829 639 D CB -0.164 40.605 40.800 -0.051 0.000 0.961 639 D HN 0.378 nan 8.370 nan 0.000 0.460 640 D N 0.313 120.647 120.400 -0.110 0.000 2.097 640 D HA -0.103 4.512 4.640 -0.040 0.000 0.195 640 D C 2.006 178.204 176.300 -0.171 0.000 0.989 640 D CA 1.406 55.336 54.000 -0.117 0.000 0.827 640 D CB -0.349 40.394 40.800 -0.095 0.000 0.966 640 D HN 0.155 nan 8.370 nan 0.000 0.456 641 A N 0.902 123.602 122.820 -0.201 0.000 1.930 641 A HA 0.001 4.297 4.320 -0.040 0.000 0.217 641 A C 2.287 179.435 177.584 -0.727 0.000 1.175 641 A CA 2.047 53.903 52.037 -0.302 0.000 0.627 641 A CB -0.612 18.323 19.000 -0.110 0.000 0.815 641 A HN 0.232 nan 8.150 nan 0.000 0.443 642 A N -0.162 122.154 122.820 -0.839 0.000 1.930 642 A HA 0.198 4.494 4.320 -0.040 0.000 0.217 642 A C 2.445 179.741 177.584 -0.480 0.000 1.175 642 A CA 1.884 53.333 52.037 -0.979 0.000 0.627 642 A CB -0.848 17.868 19.000 -0.473 0.000 0.815 642 A HN 0.997 nan 8.150 nan 0.000 0.443 643 A N -0.282 122.362 122.820 -0.293 0.000 1.969 643 A HA 0.250 4.545 4.320 -0.040 0.000 0.218 643 A C 2.431 179.933 177.584 -0.137 0.000 1.169 643 A CA 1.762 53.699 52.037 -0.166 0.000 0.635 643 A CB -0.792 18.140 19.000 -0.114 0.000 0.810 643 A HN 0.948 nan 8.150 nan 0.000 0.445 644 A N 0.030 122.749 122.820 -0.168 0.000 1.929 644 A HA -0.138 4.158 4.320 -0.040 0.000 0.216 644 A C 1.797 179.341 177.584 -0.066 0.000 1.176 644 A CA 1.951 53.931 52.037 -0.095 0.000 0.628 644 A CB -0.648 18.292 19.000 -0.101 0.000 0.816 644 A HN 0.572 nan 8.150 nan 0.000 0.444 645 D N -0.689 119.599 120.400 -0.187 0.000 2.117 645 D HA -0.198 4.418 4.640 -0.040 0.000 0.197 645 D C 1.953 178.265 176.300 0.020 0.000 0.987 645 D CA 1.550 55.490 54.000 -0.100 0.000 0.829 645 D CB -0.117 40.529 40.800 -0.256 0.000 0.961 645 D HN 0.572 nan 8.370 nan 0.000 0.460 646 E N -0.603 119.567 120.200 -0.049 0.000 2.072 646 E HA -0.171 4.155 4.350 -0.040 0.000 0.191 646 E C 2.144 178.756 176.600 0.019 0.000 0.985 646 E CA 0.540 56.934 56.400 -0.010 0.000 0.801 646 E CB -0.133 29.542 29.700 -0.041 0.000 0.750 646 E HN 0.303 nan 8.360 nan 0.000 0.452 647 L N 0.569 121.804 121.223 0.021 0.000 2.042 647 L HA -0.161 4.154 4.340 -0.040 0.000 0.210 647 L C 2.174 179.082 176.870 0.063 0.000 1.076 647 L CA 1.676 56.537 54.840 0.036 0.000 0.749 647 L CB -0.761 41.322 42.059 0.040 0.000 0.893 647 L HN 0.196 nan 8.230 nan 0.000 0.432 648 F N -0.316 119.615 119.950 -0.032 0.000 2.095 648 F HA -0.233 4.271 4.527 -0.040 0.000 0.298 648 F C 2.477 178.261 175.800 -0.026 0.000 1.104 648 F CA 1.953 59.937 58.000 -0.027 0.000 1.232 648 F CB -0.497 38.491 39.000 -0.020 0.000 0.987 648 F HN 0.098 nan 8.300 nan 0.000 0.475 649 S N 0.844 116.581 115.700 0.062 0.000 2.382 649 S HA -0.158 4.287 4.470 -0.040 0.000 0.228 649 S C 2.083 176.626 174.600 -0.095 0.000 1.027 649 S CA 1.563 59.750 58.200 -0.023 0.000 0.991 649 S CB -0.498 62.739 63.200 0.063 0.000 0.823 649 S HN 0.403 nan 8.310 nan 0.000 0.469 650 I N 1.465 121.995 120.570 -0.066 0.000 2.142 650 I HA -0.175 3.970 4.170 -0.040 0.000 0.240 650 I C 2.015 178.070 176.117 -0.103 0.000 1.078 650 I CA 1.146 62.408 61.300 -0.063 0.000 1.343 650 I CB -0.390 37.591 38.000 -0.033 0.000 1.046 650 I HN 0.228 nan 8.210 nan 0.000 0.405 651 L N -0.509 120.629 121.223 -0.141 0.000 2.131 651 L HA -0.210 4.105 4.340 -0.040 0.000 0.210 651 L C 2.602 179.324 176.870 -0.247 0.000 1.092 651 L CA 0.884 55.619 54.840 -0.176 0.000 0.759 651 L CB -0.541 41.407 42.059 -0.185 0.000 0.903 651 L HN 0.319 nan 8.230 nan 0.000 0.435 652 M N -0.164 119.220 119.600 -0.359 0.000 2.175 652 M HA -0.042 4.414 4.480 -0.040 0.000 0.264 652 M C 2.352 178.540 176.300 -0.187 0.000 1.063 652 M CA 1.600 56.693 55.300 -0.345 0.000 1.119 652 M CB -1.666 30.643 32.600 -0.484 0.000 1.377 652 M HN 0.259 nan 8.290 nan 0.000 0.415 653 G N -0.172 108.541 108.800 -0.144 0.000 2.448 653 G HA2 -0.086 3.850 3.960 -0.040 0.000 0.218 653 G HA3 -0.086 3.850 3.960 -0.040 0.000 0.218 653 G C 0.972 175.828 174.900 -0.072 0.000 1.135 653 G CA 0.264 45.312 45.100 -0.087 0.000 0.784 653 G HN 0.342 nan 8.290 nan 0.000 0.543 654 E N 0.000 120.151 120.200 -0.082 0.000 2.725 654 E HA 0.000 4.326 4.350 -0.040 0.000 0.291 654 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 654 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 654 E HN 0.000 nan 8.360 nan 0.000 0.440