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 1z0t_1_F DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFKE 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 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.402 176.600 -0.330 0.000 0.988 417 K CA 0.000 56.118 56.287 -0.282 0.000 0.838 417 K CB 0.000 32.265 32.500 -0.391 0.000 1.064 418 L N 3.295 124.283 121.223 -0.392 0.000 2.610 418 L HA 0.328 4.669 4.340 0.000 0.000 0.232 418 L C -0.564 176.282 176.870 -0.040 0.000 1.149 418 L CA 0.920 55.679 54.840 -0.135 0.000 0.872 418 L CB -1.073 41.025 42.059 0.063 0.000 0.992 418 L HN 0.540 nan 8.230 nan 0.000 0.447 419 F N -1.792 118.167 119.950 0.016 0.000 2.654 419 F HA 0.556 5.083 4.527 0.000 0.000 0.308 419 F C -0.467 175.334 175.800 0.000 0.000 1.108 419 F CA -2.193 55.813 58.000 0.010 0.000 0.957 419 F CB 0.404 39.410 39.000 0.010 0.000 1.309 419 F HN -0.248 nan 8.300 nan 0.000 0.446 420 I N 0.743 121.424 120.570 0.186 0.000 2.428 420 I HA 0.358 4.528 4.170 0.000 0.000 0.289 420 I C 0.651 176.880 176.117 0.185 0.000 1.019 420 I CA -0.222 61.152 61.300 0.123 0.000 1.351 420 I CB 1.224 39.253 38.000 0.049 0.000 1.412 420 I HN 0.931 nan 8.210 nan 0.000 0.513 421 T N 1.076 115.717 114.554 0.145 0.000 3.037 421 T HA 0.176 4.526 4.350 0.000 0.000 0.251 421 T C 0.456 175.180 174.700 0.040 0.000 1.079 421 T CA -0.051 62.124 62.100 0.125 0.000 1.067 421 T CB 0.082 69.033 68.868 0.138 0.000 0.948 421 T HN 0.829 nan 8.240 nan 0.000 0.496 422 E N 0.056 120.270 120.200 0.022 0.000 2.446 422 E HA 0.609 4.959 4.350 0.000 0.000 0.276 422 E C -0.085 176.509 176.600 -0.012 0.000 0.969 422 E CA -1.183 55.211 56.400 -0.011 0.000 0.800 422 E CB 1.425 31.128 29.700 0.006 0.000 1.341 422 E HN 0.342 nan 8.360 nan 0.000 0.460 423 G N -0.520 108.265 108.800 -0.026 0.000 2.498 423 G HA2 -0.071 3.889 3.960 0.000 0.000 0.651 423 G HA3 -0.071 3.889 3.960 0.000 0.000 0.651 423 G C -1.878 172.974 174.900 -0.080 0.000 1.284 423 G CA -0.725 44.401 45.100 0.042 0.000 0.950 423 G HN 0.425 nan 8.290 nan 0.000 0.511 424 Y N 0.623 120.932 120.300 0.015 0.000 2.446 424 Y HA 0.690 5.240 4.550 0.000 0.000 0.345 424 Y C 0.162 176.070 175.900 0.014 0.000 0.984 424 Y CA -0.494 57.614 58.100 0.013 0.000 1.058 424 Y CB 2.404 40.869 38.460 0.009 0.000 1.220 424 Y HN 0.544 nan 8.280 nan 0.000 0.455 425 E N 2.050 122.318 120.200 0.112 0.000 2.335 425 E HA 0.265 4.615 4.350 0.000 0.000 0.280 425 E C -1.512 175.127 176.600 0.066 0.000 0.918 425 E CA -0.721 55.725 56.400 0.077 0.000 0.765 425 E CB 2.636 32.360 29.700 0.040 0.000 1.218 425 E HN 0.318 nan 8.360 nan 0.000 0.425 426 V N 1.277 121.227 119.914 0.060 0.000 2.521 426 V HA 0.300 4.420 4.120 0.000 0.000 0.286 426 V C 1.407 177.522 176.094 0.034 0.000 1.034 426 V CA 1.152 63.481 62.300 0.049 0.000 1.045 426 V CB 0.571 32.420 31.823 0.043 0.000 0.974 426 V HN 0.991 nan 8.190 nan 0.000 0.480 427 G N 4.646 113.465 108.800 0.030 0.000 2.179 427 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 427 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 427 G C 0.207 175.112 174.900 0.008 0.000 1.010 427 G CA 0.110 45.221 45.100 0.018 0.000 0.736 427 G HN 0.667 nan 8.290 nan 0.000 0.513 428 R N -0.645 119.862 120.500 0.012 0.000 2.451 428 R HA 0.602 4.942 4.340 0.000 0.000 0.307 428 R C -0.847 175.454 176.300 0.000 0.000 0.965 428 R CA -0.645 55.459 56.100 0.007 0.000 0.865 428 R CB 2.508 32.818 30.300 0.016 0.000 1.174 428 R HN 0.111 nan 8.270 nan 0.000 0.455 429 V N 2.576 122.491 119.914 0.001 0.000 2.925 429 V HA 0.311 4.432 4.120 0.000 0.000 0.311 429 V C -0.583 175.511 176.094 0.000 0.000 1.104 429 V CA -1.108 61.189 62.300 -0.006 0.000 0.954 429 V CB 2.583 34.403 31.823 -0.004 0.000 1.022 429 V HN 0.666 nan 8.190 nan 0.000 0.427 430 N N 2.976 121.661 118.700 -0.025 0.000 2.589 430 N HA 0.367 5.108 4.740 0.000 0.000 0.232 430 N C 0.321 175.798 175.510 -0.056 0.000 1.015 430 N CA 0.040 53.060 53.050 -0.051 0.000 0.931 430 N CB 1.957 40.374 38.487 -0.116 0.000 1.150 430 N HN 0.916 nan 8.380 nan 0.000 0.512 431 G N 0.994 109.783 108.800 -0.018 0.000 2.611 431 G HA2 0.505 4.465 3.960 0.000 0.000 0.273 431 G HA3 0.505 4.465 3.960 0.000 0.000 0.273 431 G C -0.054 174.815 174.900 -0.052 0.000 1.305 431 G CA -0.185 44.908 45.100 -0.012 0.000 1.010 431 G HN 0.416 nan 8.290 nan 0.000 0.509 432 L N -1.298 119.897 121.223 -0.047 0.000 2.303 432 L HA 0.818 5.158 4.340 0.000 0.000 0.256 432 L C 0.354 177.190 176.870 -0.057 0.000 1.034 432 L CA -0.677 54.119 54.840 -0.073 0.000 0.832 432 L CB 2.217 44.231 42.059 -0.076 0.000 1.403 432 L HN 0.826 nan 8.230 nan 0.000 0.419 433 A N 0.318 123.094 122.820 -0.075 0.000 2.594 433 A HA 0.860 5.180 4.320 0.000 0.000 0.307 433 A C -1.887 175.646 177.584 -0.084 0.000 1.203 433 A CA -0.488 51.506 52.037 -0.072 0.000 0.644 433 A CB 1.354 20.308 19.000 -0.077 0.000 1.349 433 A HN 0.260 nan 8.150 nan 0.000 0.510 434 V N 1.057 120.921 119.914 -0.083 0.000 2.540 434 V HA 0.525 4.645 4.120 0.000 0.000 0.302 434 V C -0.868 175.163 176.094 -0.104 0.000 1.035 434 V CA -0.254 61.998 62.300 -0.080 0.000 0.873 434 V CB 1.429 33.221 31.823 -0.052 0.000 0.992 434 V HN 0.684 nan 8.190 nan 0.000 0.428 435 I N 2.670 123.165 120.570 -0.125 0.000 2.355 435 I HA 0.830 5.000 4.170 0.000 0.000 0.288 435 I C 0.947 177.036 176.117 -0.046 0.000 0.999 435 I CA -0.150 61.075 61.300 -0.125 0.000 1.163 435 I CB 0.955 38.802 38.000 -0.255 0.000 1.316 435 I HN 0.828 nan 8.210 nan 0.000 0.454 436 G N 6.113 114.913 108.800 -0.001 0.000 2.536 436 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 436 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 436 G C 0.558 175.454 174.900 -0.006 0.000 1.152 436 G CA 0.694 45.800 45.100 0.011 0.000 0.970 436 G HN 0.863 nan 8.290 nan 0.000 0.549 437 E N -0.131 120.064 120.200 -0.008 0.000 2.603 437 E HA 0.147 4.497 4.350 0.000 0.000 0.224 437 E C 2.179 178.769 176.600 -0.017 0.000 0.896 437 E CA 1.323 57.716 56.400 -0.013 0.000 1.224 437 E CB -0.517 29.179 29.700 -0.008 0.000 1.206 437 E HN 0.786 nan 8.360 nan 0.000 0.576 438 S N 1.611 117.302 115.700 -0.015 0.000 2.387 438 S HA 0.163 4.633 4.470 0.000 0.000 0.230 438 S C 1.166 175.751 174.600 -0.025 0.000 1.035 438 S CA 1.016 59.206 58.200 -0.016 0.000 1.014 438 S CB -0.164 63.029 63.200 -0.011 0.000 0.836 438 S HN 0.592 nan 8.310 nan 0.000 0.466 439 A N -0.470 122.329 122.820 -0.036 0.000 2.586 439 A HA 0.700 5.020 4.320 0.000 0.000 0.291 439 A C -0.319 177.227 177.584 -0.064 0.000 1.062 439 A CA -0.416 51.594 52.037 -0.045 0.000 0.666 439 A CB 0.482 19.455 19.000 -0.044 0.000 1.281 439 A HN 0.624 nan 8.150 nan 0.000 0.421 440 G N -0.751 108.010 108.800 -0.065 0.000 2.537 440 G HA2 0.842 4.802 3.960 0.000 0.000 0.323 440 G HA3 0.842 4.802 3.960 0.000 0.000 0.323 440 G C -0.532 174.310 174.900 -0.097 0.000 1.207 440 G CA -0.317 44.736 45.100 -0.078 0.000 0.976 440 G HN 1.597 nan 8.290 nan 0.000 0.487 441 I N -2.490 118.012 120.570 -0.113 0.000 3.006 441 I HA 0.528 4.698 4.170 0.000 0.000 0.306 441 I C -0.777 175.253 176.117 -0.145 0.000 1.250 441 I CA -1.443 59.780 61.300 -0.128 0.000 0.996 441 I CB 2.098 40.003 38.000 -0.159 0.000 1.261 441 I HN 0.244 nan 8.210 nan 0.000 0.442 442 V N 3.685 123.481 119.914 -0.196 0.000 2.455 442 V HA 0.199 4.319 4.120 0.000 0.000 0.273 442 V C -0.155 175.853 176.094 -0.143 0.000 1.045 442 V CA -0.175 61.935 62.300 -0.316 0.000 0.976 442 V CB 0.891 32.196 31.823 -0.863 0.000 0.993 442 V HN 0.501 nan 8.190 nan 0.000 0.475 443 L N 9.713 130.886 121.223 -0.084 0.000 2.335 443 L HA 0.595 4.935 4.340 0.000 0.000 0.268 443 L C -2.361 174.564 176.870 0.093 0.000 1.037 443 L CA -1.775 53.085 54.840 0.033 0.000 0.895 443 L CB 1.378 43.459 42.059 0.037 0.000 1.266 443 L HN 0.400 nan 8.230 nan 0.000 0.439 444 P HA 0.394 nan 4.420 nan 0.000 0.292 444 P C -0.935 176.442 177.300 0.129 0.000 1.287 444 P CA -0.170 63.008 63.100 0.130 0.000 0.800 444 P CB 1.385 33.192 31.700 0.178 0.000 0.945 445 I N 3.637 124.237 120.570 0.051 0.000 2.441 445 I HA 0.401 4.571 4.170 0.000 0.000 0.295 445 I C 0.294 176.374 176.117 -0.060 0.000 0.994 445 I CA -1.061 60.198 61.300 -0.068 0.000 1.144 445 I CB 1.257 39.178 38.000 -0.132 0.000 1.314 445 I HN 0.145 nan 8.210 nan 0.000 0.445 446 I N 4.494 125.014 120.570 -0.082 0.000 2.392 446 I HA 0.726 4.896 4.170 0.000 0.000 0.295 446 I C 0.247 176.318 176.117 -0.077 0.000 0.985 446 I CA -0.386 60.884 61.300 -0.050 0.000 1.221 446 I CB 1.434 39.416 38.000 -0.029 0.000 1.366 446 I HN 0.597 nan 8.210 nan 0.000 0.467 447 A N 4.841 127.635 122.820 -0.043 0.000 2.324 447 A HA 0.820 5.140 4.320 0.000 0.000 0.330 447 A C -0.489 177.104 177.584 0.015 0.000 1.165 447 A CA -0.483 51.541 52.037 -0.023 0.000 0.813 447 A CB 0.769 19.758 19.000 -0.019 0.000 1.197 447 A HN 0.784 nan 8.150 nan 0.000 0.484 448 E N 0.033 120.264 120.200 0.051 0.000 2.317 448 E HA 0.563 4.913 4.350 0.000 0.000 0.270 448 E C -1.240 175.429 176.600 0.115 0.000 0.885 448 E CA -0.871 55.575 56.400 0.077 0.000 0.760 448 E CB 2.575 32.321 29.700 0.076 0.000 1.227 448 E HN 0.672 nan 8.360 nan 0.000 0.434 449 V N -1.000 118.971 119.914 0.095 0.000 2.735 449 V HA 0.858 4.979 4.120 0.000 0.000 0.310 449 V C -0.486 175.670 176.094 0.104 0.000 1.061 449 V CA -0.633 61.718 62.300 0.084 0.000 0.913 449 V CB 1.543 33.386 31.823 0.033 0.000 1.005 449 V HN 0.809 nan 8.190 nan 0.000 0.428 450 T N 1.438 116.060 114.554 0.113 0.000 2.909 450 T HA 0.718 5.068 4.350 0.000 0.000 0.299 450 T C -3.101 171.631 174.700 0.052 0.000 1.073 450 T CA -1.970 60.187 62.100 0.096 0.000 0.999 450 T CB 2.126 71.084 68.868 0.150 0.000 1.098 450 T HN 0.718 nan 8.240 nan 0.000 0.477 451 P HA 0.199 nan 4.420 nan 0.000 0.269 451 P C 0.117 177.430 177.300 0.021 0.000 1.215 451 P CA -0.209 62.903 63.100 0.020 0.000 0.780 451 P CB 0.470 32.181 31.700 0.018 0.000 0.898 452 S N 2.384 118.088 115.700 0.007 0.000 2.632 452 S HA 0.476 4.946 4.470 0.000 0.000 0.267 452 S C 0.685 175.292 174.600 0.012 0.000 1.276 452 S CA -0.751 57.453 58.200 0.006 0.000 0.998 452 S CB 0.249 63.444 63.200 -0.008 0.000 0.953 452 S HN 0.279 nan 8.310 nan 0.000 0.547 458 G N 2.764 111.553 108.800 -0.017 0.000 2.365 458 G HA2 0.431 4.391 3.960 0.000 0.000 0.249 458 G HA3 0.431 4.391 3.960 0.000 0.000 0.249 458 G C -0.358 174.521 174.900 -0.035 0.000 1.288 458 G CA -0.096 44.987 45.100 -0.029 0.000 0.887 458 G HN 0.473 nan 8.290 nan 0.000 0.524 459 R N 0.275 120.745 120.500 -0.050 0.000 2.943 459 R HA 0.742 5.082 4.340 0.000 0.000 0.246 459 R C -1.389 174.860 176.300 -0.085 0.000 1.201 459 R CA -1.031 55.039 56.100 -0.050 0.000 1.056 459 R CB 1.582 31.863 30.300 -0.033 0.000 1.243 459 R HN 0.205 nan 8.270 nan 0.000 0.498 460 V N 1.904 121.779 119.914 -0.065 0.000 2.349 460 V HA 0.325 4.445 4.120 0.000 0.000 0.284 460 V C -0.661 175.406 176.094 -0.046 0.000 1.014 460 V CA -0.710 61.547 62.300 -0.073 0.000 0.826 460 V CB 1.069 32.871 31.823 -0.034 0.000 1.009 460 V HN 0.484 nan 8.190 nan 0.000 0.431 461 I N 4.518 125.049 120.570 -0.065 0.000 2.342 461 I HA 0.789 4.959 4.170 0.000 0.000 0.291 461 I C 0.455 176.599 176.117 0.046 0.000 1.010 461 I CA 0.428 61.739 61.300 0.018 0.000 1.308 461 I CB 1.459 39.518 38.000 0.099 0.000 1.400 461 I HN 0.774 nan 8.210 nan 0.000 0.488 462 A N 3.863 126.721 122.820 0.062 0.000 2.597 462 A HA 0.882 5.202 4.320 0.000 0.000 0.292 462 A C -0.506 177.139 177.584 0.101 0.000 1.057 462 A CA -0.295 51.791 52.037 0.082 0.000 0.674 462 A CB 1.518 20.578 19.000 0.099 0.000 1.278 462 A HN 0.669 nan 8.150 nan 0.000 0.416 463 T N -1.949 112.680 114.554 0.125 0.000 2.754 463 T HA 0.944 5.294 4.350 0.000 0.000 0.296 463 T C 0.591 175.363 174.700 0.119 0.000 1.205 463 T CA 0.282 62.442 62.100 0.100 0.000 1.009 463 T CB 0.871 69.784 68.868 0.074 0.000 1.368 463 T HN 2.859 nan 8.240 nan 0.000 0.509 464 G N 0.756 109.603 108.800 0.078 0.000 2.725 464 G HA2 -0.122 3.838 3.960 0.000 0.000 0.220 464 G HA3 -0.122 3.838 3.960 0.000 0.000 0.220 464 G C -0.007 174.915 174.900 0.037 0.000 1.357 464 G CA 0.014 45.150 45.100 0.061 0.000 0.866 464 G HN 0.885 nan 8.290 nan 0.000 0.548 465 R N -0.599 119.901 120.500 0.001 0.000 2.395 465 R HA 0.310 4.650 4.340 0.000 0.000 0.202 465 R C 1.838 178.096 176.300 -0.070 0.000 1.088 465 R CA 1.043 57.124 56.100 -0.032 0.000 1.090 465 R CB -0.481 29.790 30.300 -0.047 0.000 0.876 465 R HN 0.438 nan 8.270 nan 0.000 0.477 466 L N -0.949 120.229 121.223 -0.075 0.000 3.284 466 L HA 0.031 4.372 4.340 0.000 0.000 0.294 466 L C 1.716 178.623 176.870 0.061 0.000 1.183 466 L CA -0.093 54.642 54.840 -0.174 0.000 1.056 466 L CB 0.128 41.700 42.059 -0.813 0.000 1.513 466 L HN 0.154 nan 8.230 nan 0.000 0.601 467 Q N 0.440 120.330 119.800 0.150 0.000 2.224 467 Q HA -0.297 4.044 4.340 0.000 0.000 0.213 467 Q C 1.079 177.151 176.000 0.120 0.000 0.998 467 Q CA 1.919 57.825 55.803 0.170 0.000 0.895 467 Q CB -0.310 28.493 28.738 0.108 0.000 0.926 467 Q HN 0.501 nan 8.270 nan 0.000 0.417 468 E N 0.901 121.144 120.200 0.071 0.000 2.051 468 E HA -0.001 4.349 4.350 0.000 0.000 0.189 468 E C 2.224 178.859 176.600 0.057 0.000 0.979 468 E CA 0.546 56.976 56.400 0.051 0.000 0.803 468 E CB -0.178 29.538 29.700 0.027 0.000 0.761 468 E HN 0.433 nan 8.360 nan 0.000 0.451 469 I N 1.447 122.048 120.570 0.050 0.000 2.181 469 I HA -0.359 3.811 4.170 0.000 0.000 0.247 469 I C 2.425 178.620 176.117 0.130 0.000 1.081 469 I CA 1.579 62.922 61.300 0.071 0.000 1.340 469 I CB -0.222 37.802 38.000 0.040 0.000 1.036 469 I HN 0.041 nan 8.210 nan 0.000 0.417 470 A N 0.300 123.237 122.820 0.195 0.000 1.898 470 A HA -0.120 4.200 4.320 0.000 0.000 0.214 470 A C 2.356 179.995 177.584 0.093 0.000 1.183 470 A CA 1.045 53.201 52.037 0.198 0.000 0.622 470 A CB -0.390 18.766 19.000 0.261 0.000 0.824 470 A HN 0.315 nan 8.150 nan 0.000 0.444 471 R N 0.157 120.701 120.500 0.074 0.000 2.092 471 R HA -0.126 4.214 4.340 0.000 0.000 0.231 471 R C 2.187 178.509 176.300 0.036 0.000 1.119 471 R CA 1.541 57.665 56.100 0.041 0.000 0.970 471 R CB -0.379 29.942 30.300 0.035 0.000 0.864 471 R HN 0.863 nan 8.270 nan 0.000 0.440 472 E N 1.657 121.883 120.200 0.044 0.000 2.001 472 E HA -0.184 4.166 4.350 0.000 0.000 0.195 472 E C 2.007 178.630 176.600 0.038 0.000 1.002 472 E CA 1.371 57.793 56.400 0.036 0.000 0.819 472 E CB -0.571 29.149 29.700 0.034 0.000 0.769 472 E HN 0.162 nan 8.360 nan 0.000 0.454 473 A N 1.225 124.076 122.820 0.052 0.000 1.873 473 A HA -0.288 4.032 4.320 0.000 0.000 0.219 473 A C 2.675 180.281 177.584 0.036 0.000 1.269 473 A CA 2.729 54.795 52.037 0.049 0.000 0.671 473 A CB -1.465 17.575 19.000 0.067 0.000 0.842 473 A HN 0.250 nan 8.150 nan 0.000 0.460 474 V N 0.016 119.951 119.914 0.034 0.000 2.231 474 V HA -0.389 3.731 4.120 0.000 0.000 0.248 474 V C 2.602 178.704 176.094 0.013 0.000 1.054 474 V CA 2.828 65.139 62.300 0.019 0.000 1.015 474 V CB -0.764 31.062 31.823 0.005 0.000 0.638 474 V HN 0.773 nan 8.190 nan 0.000 0.444 475 M N -0.006 119.600 119.600 0.011 0.000 2.286 475 M HA -0.252 4.228 4.480 0.000 0.000 0.262 475 M C 2.193 178.496 176.300 0.005 0.000 1.071 475 M CA 2.559 57.862 55.300 0.004 0.000 1.091 475 M CB -0.699 31.903 32.600 0.004 0.000 1.260 475 M HN 0.428 nan 8.290 nan 0.000 0.442 476 N N 0.366 119.072 118.700 0.009 0.000 2.035 476 N HA -0.308 4.433 4.740 0.000 0.000 0.161 476 N C 1.639 177.153 175.510 0.007 0.000 0.770 476 N CA 2.378 55.434 53.050 0.009 0.000 0.860 476 N CB -1.379 37.117 38.487 0.015 0.000 0.952 476 N HN 0.501 nan 8.380 nan 0.000 1.060 477 V N 1.831 121.755 119.914 0.017 0.000 2.636 477 V HA -0.256 3.865 4.120 0.000 0.000 0.258 477 V C 2.487 178.585 176.094 0.008 0.000 1.092 477 V CA 2.687 65.000 62.300 0.021 0.000 1.110 477 V CB -0.858 30.989 31.823 0.039 0.000 0.685 477 V HN 0.616 nan 8.190 nan 0.000 0.481 478 S N -0.093 115.607 115.700 0.000 0.000 2.488 478 S HA -0.134 4.336 4.470 0.000 0.000 0.246 478 S C 1.817 176.398 174.600 -0.031 0.000 0.992 478 S CA 1.717 59.911 58.200 -0.010 0.000 0.963 478 S CB -0.469 62.724 63.200 -0.012 0.000 0.754 478 S HN 1.008 nan 8.310 nan 0.000 0.519 479 A N 1.522 124.315 122.820 -0.046 0.000 1.901 479 A HA 0.338 4.658 4.320 0.000 0.000 0.210 479 A C 2.040 179.543 177.584 -0.135 0.000 1.208 479 A CA 0.612 52.600 52.037 -0.081 0.000 0.644 479 A CB -0.608 18.345 19.000 -0.079 0.000 0.863 479 A HN 0.537 nan 8.150 nan 0.000 0.454 480 I N 0.407 120.905 120.570 -0.120 0.000 2.113 480 I HA -0.372 3.798 4.170 0.000 0.000 0.242 480 I C 2.242 178.300 176.117 -0.098 0.000 1.057 480 I CA 1.991 63.208 61.300 -0.138 0.000 1.314 480 I CB -0.580 37.419 38.000 -0.003 0.000 1.022 480 I HN 0.291 nan 8.210 nan 0.000 0.408 481 I N 0.849 121.407 120.570 -0.020 0.000 2.361 481 I HA -0.276 3.894 4.170 0.000 0.000 0.251 481 I C 2.556 178.663 176.117 -0.016 0.000 1.133 481 I CA 1.593 62.906 61.300 0.021 0.000 1.413 481 I CB -0.453 37.569 38.000 0.036 0.000 1.073 481 I HN 0.328 nan 8.210 nan 0.000 0.424 482 K N 1.500 121.864 120.400 -0.060 0.000 2.155 482 K HA -0.150 4.170 4.320 0.000 0.000 0.203 482 K C 2.045 178.569 176.600 -0.127 0.000 1.052 482 K CA 1.189 57.432 56.287 -0.072 0.000 0.948 482 K CB -0.282 32.181 32.500 -0.062 0.000 0.728 482 K HN 0.009 nan 8.250 nan 0.000 0.448 483 K N -0.800 119.442 120.400 -0.264 0.000 2.442 483 K HA -0.126 4.194 4.320 0.000 0.000 0.199 483 K C 0.282 176.718 176.600 -0.274 0.000 1.044 483 K CA 1.125 57.131 56.287 -0.468 0.000 0.941 483 K CB 0.114 32.022 32.500 -0.987 0.000 0.759 483 K HN 0.345 nan 8.250 nan 0.000 0.472 484 Y N -1.960 118.221 120.300 -0.198 0.000 2.590 484 Y HA 0.140 4.691 4.550 0.000 0.000 0.263 484 Y C 1.025 176.883 175.900 -0.069 0.000 1.069 484 Y CA -0.279 57.651 58.100 -0.283 0.000 1.242 484 Y CB 0.028 37.999 38.460 -0.815 0.000 1.357 484 Y HN 0.003 nan 8.280 nan 0.000 0.556 485 T N -2.313 112.297 114.554 0.094 0.000 3.485 485 T HA 0.589 4.939 4.350 0.000 0.000 0.237 485 T C 1.441 176.163 174.700 0.037 0.000 0.947 485 T CA 0.317 62.459 62.100 0.070 0.000 1.490 485 T CB 0.023 68.923 68.868 0.054 0.000 2.655 485 T HN 0.073 nan 8.240 nan 0.000 0.416 486 G N -0.448 108.365 108.800 0.021 0.000 4.541 486 G HA2 0.281 4.241 3.960 0.000 0.000 0.246 486 G HA3 0.281 4.241 3.960 0.000 0.000 0.246 486 G C -0.127 174.773 174.900 -0.000 0.000 1.034 486 G CA -0.587 44.515 45.100 0.002 0.000 0.818 486 G HN 0.284 nan 8.290 nan 0.000 0.359 487 R N 1.899 122.404 120.500 0.008 0.000 2.401 487 R HA 0.302 4.642 4.340 0.000 0.000 0.299 487 R C -0.203 176.094 176.300 -0.004 0.000 1.064 487 R CA -0.307 55.796 56.100 0.005 0.000 1.000 487 R CB 0.500 30.808 30.300 0.013 0.000 0.973 487 R HN 0.200 nan 8.270 nan 0.000 0.438 488 D N 2.588 122.983 120.400 -0.009 0.000 2.302 488 D HA -0.005 4.635 4.640 0.000 0.000 0.248 488 D C 0.941 177.233 176.300 -0.012 0.000 1.094 488 D CA -0.404 53.587 54.000 -0.014 0.000 0.897 488 D CB 0.979 41.770 40.800 -0.016 0.000 1.200 488 D HN 0.191 nan 8.370 nan 0.000 0.429 489 I N 2.313 122.874 120.570 -0.015 0.000 2.286 489 I HA -0.232 3.938 4.170 0.000 0.000 0.248 489 I C 2.265 178.369 176.117 -0.022 0.000 1.115 489 I CA 1.060 62.350 61.300 -0.018 0.000 1.392 489 I CB -1.029 36.961 38.000 -0.018 0.000 1.065 489 I HN 0.378 nan 8.210 nan 0.000 0.418 490 S N 0.324 116.013 115.700 -0.019 0.000 2.786 490 S HA 0.058 4.528 4.470 0.000 0.000 0.223 490 S C 0.931 175.522 174.600 -0.016 0.000 0.956 490 S CA 0.153 58.342 58.200 -0.019 0.000 0.961 490 S CB -0.585 62.606 63.200 -0.016 0.000 0.784 490 S HN 0.403 nan 8.310 nan 0.000 0.519 491 N N 1.128 119.819 118.700 -0.015 0.000 2.159 491 N HA 0.329 5.069 4.740 0.000 0.000 0.217 491 N C -0.160 175.344 175.510 -0.010 0.000 1.223 491 N CA 0.066 53.111 53.050 -0.009 0.000 0.896 491 N CB 0.592 39.076 38.487 -0.006 0.000 1.064 491 N HN 0.699 nan 8.380 nan 0.000 0.518 492 M N -1.736 117.853 119.600 -0.018 0.000 2.484 492 M HA 0.548 5.028 4.480 0.000 0.000 0.289 492 M C -1.870 174.396 176.300 -0.057 0.000 1.206 492 M CA -0.852 54.434 55.300 -0.024 0.000 0.892 492 M CB 2.323 34.915 32.600 -0.013 0.000 1.712 492 M HN -0.351 nan 8.290 nan 0.000 0.462 493 D N 2.693 123.045 120.400 -0.081 0.000 2.277 493 D HA 0.364 5.004 4.640 0.000 0.000 0.249 493 D C -0.822 175.289 176.300 -0.315 0.000 1.134 493 D CA -0.081 53.798 54.000 -0.201 0.000 0.863 493 D CB 2.295 42.969 40.800 -0.209 0.000 1.143 493 D HN 0.588 nan 8.370 nan 0.000 0.458 494 V N 4.395 124.121 119.914 -0.313 0.000 2.328 494 V HA 0.248 4.368 4.120 0.000 0.000 0.278 494 V C -0.768 175.167 176.094 -0.264 0.000 1.021 494 V CA -0.532 61.630 62.300 -0.230 0.000 0.838 494 V CB 0.923 32.688 31.823 -0.096 0.000 0.999 494 V HN 0.472 nan 8.190 nan 0.000 0.447 495 H N 7.241 126.298 119.070 -0.021 0.000 2.640 495 H HA 0.510 5.067 4.556 0.000 0.000 0.297 495 H C -0.418 174.877 175.328 -0.055 0.000 1.073 495 H CA -0.212 55.819 56.048 -0.028 0.000 1.305 495 H CB 1.373 31.123 29.762 -0.020 0.000 1.404 495 H HN 0.630 nan 8.280 nan 0.000 0.459 496 I N 3.997 124.579 120.570 0.021 0.000 2.410 496 I HA 0.181 4.351 4.170 0.000 0.000 0.286 496 I C -0.243 175.788 176.117 -0.144 0.000 1.009 496 I CA -0.479 60.760 61.300 -0.101 0.000 1.111 496 I CB 1.636 39.536 38.000 -0.168 0.000 1.262 496 I HN 0.387 nan 8.210 nan 0.000 0.443 497 Q N 4.897 124.591 119.800 -0.176 0.000 2.351 497 Q HA 0.577 4.917 4.340 0.000 0.000 0.273 497 Q C -1.374 174.393 176.000 -0.389 0.000 1.077 497 Q CA -0.776 54.909 55.803 -0.197 0.000 0.843 497 Q CB 2.735 31.455 28.738 -0.030 0.000 1.367 497 Q HN 0.360 nan 8.270 nan 0.000 0.449 498 F N 0.294 120.274 119.950 0.051 0.000 2.410 498 F HA 0.286 4.813 4.527 0.000 0.000 0.348 498 F C 0.063 175.899 175.800 0.061 0.000 1.106 498 F CA -0.953 57.081 58.000 0.057 0.000 1.163 498 F CB 0.812 39.849 39.000 0.060 0.000 1.129 498 F HN 0.146 nan 8.300 nan 0.000 0.516 499 V N 3.916 123.955 119.914 0.208 0.000 2.299 499 V HA 0.701 4.821 4.120 0.000 0.000 0.255 499 V C 0.509 176.701 176.094 0.164 0.000 1.100 499 V CA 0.138 62.526 62.300 0.148 0.000 0.938 499 V CB -0.353 31.535 31.823 0.109 0.000 1.139 499 V HN 1.090 nan 8.190 nan 0.000 0.490 500 G N 3.498 112.386 108.800 0.147 0.000 2.315 500 G HA2 0.191 4.151 3.960 0.000 0.000 0.296 500 G HA3 0.191 4.151 3.960 0.000 0.000 0.296 500 G C -0.412 174.574 174.900 0.142 0.000 1.289 500 G CA -0.252 44.929 45.100 0.136 0.000 0.996 500 G HN 0.887 nan 8.290 nan 0.000 0.487 501 T N -1.824 112.810 114.554 0.133 0.000 2.807 501 T HA 0.691 5.041 4.350 0.000 0.000 0.279 501 T C -1.315 173.480 174.700 0.160 0.000 0.993 501 T CA -0.457 61.701 62.100 0.096 0.000 0.970 501 T CB 1.456 70.332 68.868 0.013 0.000 0.950 501 T HN 1.193 nan 8.240 nan 0.000 0.441 502 Y N 2.896 123.194 120.300 -0.003 0.000 2.563 502 Y HA 0.312 4.862 4.550 0.000 0.000 0.351 502 Y C 0.269 176.137 175.900 -0.053 0.000 1.087 502 Y CA -0.807 57.276 58.100 -0.028 0.000 1.272 502 Y CB 0.866 39.315 38.460 -0.020 0.000 1.095 502 Y HN 0.801 nan 8.280 nan 0.000 0.620 503 E N 2.101 122.108 120.200 -0.322 0.000 2.502 503 E HA 0.171 4.521 4.350 0.000 0.000 0.261 503 E C 1.053 177.525 176.600 -0.212 0.000 0.974 503 E CA 1.669 57.891 56.400 -0.297 0.000 0.936 503 E CB 0.534 30.021 29.700 -0.355 0.000 0.926 503 E HN 1.018 nan 8.360 nan 0.000 0.459 504 G N 2.650 111.504 108.800 0.090 0.000 2.157 504 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 504 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 504 G C -0.147 174.928 174.900 0.292 0.000 0.979 504 G CA 0.173 45.444 45.100 0.284 0.000 0.650 504 G HN 0.474 nan 8.290 nan 0.000 0.529 505 V N 0.452 120.508 119.914 0.238 0.000 2.448 505 V HA 0.553 4.673 4.120 0.000 0.000 0.295 505 V C 0.196 176.291 176.094 0.002 0.000 1.025 505 V CA -0.804 61.539 62.300 0.072 0.000 0.859 505 V CB 1.877 33.726 31.823 0.043 0.000 0.988 505 V HN 0.350 nan 8.190 nan 0.000 0.431 506 E N 2.230 122.416 120.200 -0.023 0.000 2.197 506 E HA 0.613 4.963 4.350 0.000 0.000 0.281 506 E C 0.169 176.738 176.600 -0.052 0.000 0.995 506 E CA -0.153 56.226 56.400 -0.034 0.000 0.808 506 E CB 1.727 31.413 29.700 -0.024 0.000 1.093 506 E HN 0.870 nan 8.360 nan 0.000 0.394 507 G N 2.610 111.374 108.800 -0.060 0.000 2.667 507 G HA2 0.230 4.190 3.960 0.000 0.000 0.310 507 G HA3 0.230 4.190 3.960 0.000 0.000 0.310 507 G C -0.759 174.127 174.900 -0.022 0.000 1.259 507 G CA -0.607 44.459 45.100 -0.056 0.000 1.019 507 G HN 0.482 nan 8.290 nan 0.000 0.496 508 D N 0.215 120.615 120.400 -0.000 0.000 2.304 508 D HA 0.377 5.017 4.640 0.000 0.000 0.247 508 D C 0.650 176.963 176.300 0.022 0.000 1.089 508 D CA 0.036 54.041 54.000 0.009 0.000 0.910 508 D CB 1.517 42.324 40.800 0.013 0.000 1.199 508 D HN 0.213 nan 8.370 nan 0.000 0.426 509 S N 0.255 115.965 115.700 0.018 0.000 2.608 509 S HA 0.331 4.801 4.470 0.000 0.000 0.261 509 S C 0.930 175.549 174.600 0.032 0.000 1.314 509 S CA -0.277 57.938 58.200 0.024 0.000 0.992 509 S CB 0.631 63.842 63.200 0.017 0.000 0.935 509 S HN 0.632 nan 8.310 nan 0.000 0.564 510 A N 0.935 123.777 122.820 0.036 0.000 2.529 510 A HA -0.161 4.159 4.320 0.000 0.000 0.301 510 A C 0.901 178.512 177.584 0.045 0.000 1.477 510 A CA 0.747 52.807 52.037 0.039 0.000 0.841 510 A CB -2.334 16.685 19.000 0.033 0.000 1.011 510 A HN 1.422 nan 8.150 nan 0.000 0.414 511 S N -0.326 115.407 115.700 0.056 0.000 2.544 511 S HA 0.285 4.755 4.470 0.000 0.000 0.290 511 S C 1.319 175.949 174.600 0.051 0.000 1.276 511 S CA -0.082 58.150 58.200 0.054 0.000 1.075 511 S CB -0.023 63.219 63.200 0.069 0.000 0.849 511 S HN 1.355 nan 8.310 nan 0.000 0.494 512 I N 1.815 122.409 120.570 0.041 0.000 2.399 512 I HA -0.203 3.967 4.170 0.000 0.000 0.254 512 I C 2.036 178.174 176.117 0.036 0.000 1.146 512 I CA 1.635 62.958 61.300 0.039 0.000 1.412 512 I CB -1.208 36.809 38.000 0.028 0.000 1.076 512 I HN 0.736 nan 8.210 nan 0.000 0.432 513 S N 1.831 117.552 115.700 0.036 0.000 2.387 513 S HA -0.018 4.452 4.470 0.000 0.000 0.226 513 S C 1.961 176.580 174.600 0.031 0.000 1.026 513 S CA 1.033 59.251 58.200 0.031 0.000 0.972 513 S CB -0.762 62.459 63.200 0.036 0.000 0.814 513 S HN 0.506 nan 8.310 nan 0.000 0.477 514 I N 2.215 122.812 120.570 0.046 0.000 2.286 514 I HA -0.083 4.087 4.170 0.000 0.000 0.245 514 I C 2.907 179.039 176.117 0.025 0.000 1.104 514 I CA 1.026 62.343 61.300 0.028 0.000 1.397 514 I CB -0.500 37.536 38.000 0.060 0.000 1.072 514 I HN 0.359 nan 8.210 nan 0.000 0.417 515 A N 0.457 123.301 122.820 0.041 0.000 1.855 515 A HA -0.200 4.120 4.320 0.000 0.000 0.215 515 A C 2.390 180.005 177.584 0.051 0.000 1.191 515 A CA 2.421 54.487 52.037 0.050 0.000 0.613 515 A CB -1.240 17.800 19.000 0.065 0.000 0.829 515 A HN 0.391 nan 8.150 nan 0.000 0.442 516 T N 0.821 115.402 114.554 0.045 0.000 2.653 516 T HA -0.188 4.162 4.350 0.000 0.000 0.268 516 T C 2.110 176.829 174.700 0.031 0.000 1.035 516 T CA 2.016 64.138 62.100 0.037 0.000 1.154 516 T CB -0.612 68.269 68.868 0.021 0.000 0.862 516 T HN 0.633 nan 8.240 nan 0.000 0.441 517 A N 0.640 123.471 122.820 0.019 0.000 2.015 517 A HA 0.045 4.365 4.320 0.000 0.000 0.219 517 A C 2.572 180.165 177.584 0.015 0.000 1.163 517 A CA 1.063 53.106 52.037 0.010 0.000 0.646 517 A CB -0.740 18.254 19.000 -0.010 0.000 0.806 517 A HN 0.391 nan 8.150 nan 0.000 0.448 518 V N -0.283 119.643 119.914 0.020 0.000 2.346 518 V HA -0.187 3.933 4.120 0.000 0.000 0.244 518 V C 2.353 178.473 176.094 0.042 0.000 1.037 518 V CA 1.740 64.054 62.300 0.023 0.000 1.029 518 V CB -0.632 31.202 31.823 0.018 0.000 0.663 518 V HN 0.541 nan 8.190 nan 0.000 0.454 519 I N 0.197 120.804 120.570 0.061 0.000 2.127 519 I HA -0.289 3.881 4.170 0.000 0.000 0.241 519 I C 2.799 178.958 176.117 0.069 0.000 1.075 519 I CA 1.914 63.265 61.300 0.085 0.000 1.334 519 I CB -0.452 37.623 38.000 0.125 0.000 1.040 519 I HN 0.329 nan 8.210 nan 0.000 0.405 520 S N 0.236 115.969 115.700 0.055 0.000 2.393 520 S HA -0.347 4.123 4.470 0.000 0.000 0.234 520 S C 2.107 176.734 174.600 0.045 0.000 1.064 520 S CA 2.076 60.305 58.200 0.048 0.000 1.088 520 S CB -0.336 62.889 63.200 0.041 0.000 0.939 520 S HN 0.522 nan 8.310 nan 0.000 0.448 521 A N 0.652 123.496 122.820 0.040 0.000 1.874 521 A HA 0.163 4.483 4.320 0.000 0.000 0.214 521 A C 2.149 179.756 177.584 0.038 0.000 1.189 521 A CA 1.165 53.223 52.037 0.036 0.000 0.615 521 A CB -0.747 18.272 19.000 0.031 0.000 0.830 521 A HN 0.587 nan 8.150 nan 0.000 0.443 522 I N -0.057 120.537 120.570 0.041 0.000 2.248 522 I HA -0.242 3.929 4.170 0.000 0.000 0.248 522 I C 1.893 178.037 176.117 0.044 0.000 1.107 522 I CA 1.429 62.754 61.300 0.041 0.000 1.373 522 I CB -0.049 37.978 38.000 0.045 0.000 1.055 522 I HN 0.285 nan 8.210 nan 0.000 0.418 523 E N 0.394 120.624 120.200 0.050 0.000 2.474 523 E HA 0.114 4.464 4.350 0.000 0.000 0.195 523 E C 1.192 177.816 176.600 0.040 0.000 1.039 523 E CA 0.528 56.958 56.400 0.050 0.000 0.881 523 E CB 0.245 29.983 29.700 0.063 0.000 0.970 523 E HN 0.438 nan 8.360 nan 0.000 0.486 524 G N 2.509 111.332 108.800 0.038 0.000 2.395 524 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 524 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 524 G C 0.110 175.030 174.900 0.034 0.000 0.953 524 G CA 0.486 45.606 45.100 0.034 0.000 1.207 524 G HN 0.230 nan 8.290 nan 0.000 0.503 525 I N 0.856 121.451 120.570 0.042 0.000 2.418 525 I HA 0.309 4.480 4.170 0.000 0.000 0.287 525 I C -2.146 174.015 176.117 0.073 0.000 1.008 525 I CA -2.678 58.648 61.300 0.043 0.000 1.104 525 I CB 2.528 40.549 38.000 0.036 0.000 1.264 525 I HN -0.065 nan 8.210 nan 0.000 0.438 526 P HA 0.199 nan 4.420 nan 0.000 0.274 526 P C -0.782 176.672 177.300 0.256 0.000 1.246 526 P CA -0.317 62.890 63.100 0.177 0.000 0.795 526 P CB 0.853 32.687 31.700 0.224 0.000 1.006 527 V N 1.069 121.070 119.914 0.146 0.000 2.513 527 V HA 0.201 4.321 4.120 0.000 0.000 0.299 527 V C 0.207 176.137 176.094 -0.273 0.000 1.035 527 V CA -0.557 61.755 62.300 0.020 0.000 0.889 527 V CB 1.430 33.248 31.823 -0.009 0.000 0.988 527 V HN 0.460 nan 8.190 nan 0.000 0.440 528 D N 3.487 123.622 120.400 -0.442 0.000 2.349 528 D HA 0.045 4.685 4.640 0.000 0.000 0.266 528 D C 1.232 177.347 176.300 -0.309 0.000 1.293 528 D CA 0.157 53.755 54.000 -0.671 0.000 0.926 528 D CB 1.155 41.685 40.800 -0.449 0.000 1.090 528 D HN 0.451 nan 8.370 nan 0.000 0.502 529 Q N 1.848 121.488 119.800 -0.267 0.000 2.135 529 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 529 Q C 1.824 177.769 176.000 -0.092 0.000 0.981 529 Q CA 1.186 56.918 55.803 -0.118 0.000 0.856 529 Q CB -0.617 28.084 28.738 -0.061 0.000 0.902 529 Q HN 0.611 nan 8.270 nan 0.000 0.425 530 S N -0.628 115.005 115.700 -0.112 0.000 2.603 530 S HA 0.052 4.522 4.470 0.000 0.000 0.229 530 S C 0.717 175.275 174.600 -0.071 0.000 0.972 530 S CA -0.182 57.977 58.200 -0.068 0.000 0.935 530 S CB 0.029 63.196 63.200 -0.055 0.000 0.769 530 S HN 0.018 nan 8.310 nan 0.000 0.536 531 V N 2.156 122.017 119.914 -0.088 0.000 2.326 531 V HA 0.724 4.844 4.120 0.000 0.000 0.281 531 V C 0.539 176.587 176.094 -0.077 0.000 1.015 531 V CA -0.652 61.604 62.300 -0.073 0.000 0.823 531 V CB 0.396 32.183 31.823 -0.060 0.000 1.009 531 V HN 0.556 nan 8.190 nan 0.000 0.436 532 A N 6.633 129.403 122.820 -0.082 0.000 2.280 532 A HA 0.972 5.292 4.320 0.000 0.000 0.268 532 A C -0.128 177.413 177.584 -0.071 0.000 1.111 532 A CA -0.336 51.648 52.037 -0.089 0.000 0.814 532 A CB 0.815 19.747 19.000 -0.114 0.000 1.093 532 A HN 1.099 nan 8.150 nan 0.000 0.498 533 M N -1.027 118.536 119.600 -0.062 0.000 2.534 533 M HA 0.687 5.167 4.480 0.000 0.000 0.280 533 M C -0.927 175.350 176.300 -0.037 0.000 1.217 533 M CA -0.370 54.901 55.300 -0.048 0.000 0.893 533 M CB 1.883 34.462 32.600 -0.036 0.000 1.730 533 M HN 0.624 nan 8.290 nan 0.000 0.483 534 T N 0.362 114.897 114.554 -0.033 0.000 2.903 534 T HA 0.941 5.291 4.350 0.000 0.000 0.299 534 T C -0.678 174.014 174.700 -0.014 0.000 1.093 534 T CA 0.481 62.568 62.100 -0.022 0.000 1.002 534 T CB 1.928 70.778 68.868 -0.029 0.000 1.127 534 T HN 1.644 nan 8.240 nan 0.000 0.488 535 G N 1.712 110.510 108.800 -0.004 0.000 2.333 535 G HA2 0.394 4.354 3.960 0.000 0.000 0.330 535 G HA3 0.394 4.354 3.960 0.000 0.000 0.330 535 G C -1.238 173.670 174.900 0.013 0.000 1.465 535 G CA -0.442 44.660 45.100 0.003 0.000 0.996 535 G HN 0.844 nan 8.290 nan 0.000 0.655 536 S N -1.163 114.547 115.700 0.016 0.000 2.648 536 S HA 0.808 5.278 4.470 0.000 0.000 0.305 536 S C -0.939 173.677 174.600 0.028 0.000 1.094 536 S CA -0.677 57.537 58.200 0.023 0.000 0.983 536 S CB 1.844 65.056 63.200 0.019 0.000 1.101 536 S HN 1.404 nan 8.310 nan 0.000 0.514 537 L N 2.239 123.482 121.223 0.034 0.000 2.401 537 L HA 0.507 4.847 4.340 0.000 0.000 0.263 537 L C 0.044 176.937 176.870 0.039 0.000 1.004 537 L CA -0.146 54.720 54.840 0.043 0.000 0.881 537 L CB 1.099 43.190 42.059 0.053 0.000 1.219 537 L HN 0.665 nan 8.230 nan 0.000 0.441 538 S N 2.550 118.272 115.700 0.037 0.000 2.573 538 S HA 0.039 4.509 4.470 0.000 0.000 0.297 538 S C 1.630 176.251 174.600 0.034 0.000 1.280 538 S CA 0.136 58.355 58.200 0.032 0.000 1.061 538 S CB 0.567 63.785 63.200 0.031 0.000 0.812 538 S HN 0.749 nan 8.310 nan 0.000 0.500 539 V N 3.231 123.157 119.914 0.021 0.000 2.867 539 V HA -0.025 4.095 4.120 0.000 0.000 0.260 539 V C 1.973 178.070 176.094 0.005 0.000 1.099 539 V CA 1.649 63.955 62.300 0.010 0.000 1.122 539 V CB -0.928 30.894 31.823 -0.001 0.000 0.708 539 V HN 0.746 nan 8.190 nan 0.000 0.490 540 K N 0.740 121.150 120.400 0.016 0.000 2.486 540 K HA 0.308 4.628 4.320 0.000 0.000 0.194 540 K C 1.674 178.303 176.600 0.047 0.000 1.033 540 K CA 0.855 57.154 56.287 0.021 0.000 1.004 540 K CB -0.114 32.400 32.500 0.024 0.000 0.798 540 K HN 0.695 nan 8.250 nan 0.000 0.495 541 G N 0.072 108.910 108.800 0.063 0.000 2.225 541 G HA2 -0.253 3.708 3.960 0.000 0.000 0.254 541 G HA3 -0.253 3.708 3.960 0.000 0.000 0.254 541 G C -0.153 174.812 174.900 0.108 0.000 0.988 541 G CA 0.068 45.237 45.100 0.115 0.000 0.625 541 G HN 0.286 nan 8.290 nan 0.000 0.527 542 E N -0.100 120.145 120.200 0.076 0.000 2.409 542 E HA 0.433 4.784 4.350 0.000 0.000 0.257 542 E C 0.120 176.752 176.600 0.053 0.000 1.150 542 E CA -0.040 56.397 56.400 0.062 0.000 0.942 542 E CB 1.589 31.316 29.700 0.045 0.000 0.979 542 E HN 0.248 nan 8.360 nan 0.000 0.447 543 V N 2.755 122.694 119.914 0.042 0.000 2.409 543 V HA 0.345 4.465 4.120 0.000 0.000 0.291 543 V C 0.115 176.222 176.094 0.022 0.000 1.020 543 V CA -0.499 61.819 62.300 0.031 0.000 0.848 543 V CB 0.882 32.721 31.823 0.026 0.000 0.990 543 V HN 0.396 nan 8.190 nan 0.000 0.430 544 L N 5.955 127.189 121.223 0.019 0.000 2.286 544 L HA 0.683 5.023 4.340 0.000 0.000 0.265 544 L C -2.414 174.460 176.870 0.007 0.000 1.012 544 L CA -2.192 52.655 54.840 0.013 0.000 0.818 544 L CB 2.168 44.236 42.059 0.014 0.000 1.337 544 L HN 0.388 nan 8.230 nan 0.000 0.438 545 P HA 0.221 nan 4.420 nan 0.000 0.274 545 P C -1.122 176.177 177.300 -0.001 0.000 1.237 545 P CA -0.293 62.806 63.100 -0.000 0.000 0.793 545 P CB 1.021 32.719 31.700 -0.002 0.000 0.977 546 V N -2.399 117.512 119.914 -0.005 0.000 3.078 546 V HA 0.901 5.021 4.120 0.000 0.000 0.311 546 V C 0.151 176.238 176.094 -0.011 0.000 1.138 546 V CA -0.867 61.429 62.300 -0.007 0.000 1.007 546 V CB 1.439 33.258 31.823 -0.007 0.000 1.045 546 V HN 0.693 nan 8.190 nan 0.000 0.432 547 G N 0.462 109.255 108.800 -0.013 0.000 2.634 547 G HA2 0.504 4.464 3.960 0.000 0.000 0.255 547 G HA3 0.504 4.464 3.960 0.000 0.000 0.255 547 G C 1.033 175.920 174.900 -0.020 0.000 1.205 547 G CA -0.025 45.066 45.100 -0.015 0.000 0.884 547 G HN 2.565 nan 8.290 nan 0.000 0.549 548 G N -1.371 107.416 108.800 -0.021 0.000 2.321 548 G HA2 -0.215 3.745 3.960 0.000 0.000 0.287 548 G HA3 -0.215 3.745 3.960 0.000 0.000 0.287 548 G C 1.167 176.050 174.900 -0.028 0.000 1.018 548 G CA 0.835 45.920 45.100 -0.026 0.000 0.855 548 G HN 1.382 nan 8.290 nan 0.000 0.507 549 V N -0.380 119.519 119.914 -0.025 0.000 2.392 549 V HA -0.182 3.938 4.120 0.000 0.000 0.249 549 V C 2.763 178.841 176.094 -0.027 0.000 1.059 549 V CA 3.364 65.648 62.300 -0.027 0.000 1.051 549 V CB -0.421 31.388 31.823 -0.023 0.000 0.658 549 V HN 0.577 nan 8.190 nan 0.000 0.455 550 T N -0.539 114.000 114.554 -0.025 0.000 2.812 550 T HA -0.180 4.170 4.350 0.000 0.000 0.264 550 T C 1.784 176.469 174.700 -0.025 0.000 1.042 550 T CA 1.727 63.813 62.100 -0.025 0.000 1.140 550 T CB -0.208 68.643 68.868 -0.028 0.000 0.870 550 T HN 0.607 nan 8.240 nan 0.000 0.445 551 Q N 0.697 120.480 119.800 -0.029 0.000 2.197 551 Q HA -0.132 4.208 4.340 0.000 0.000 0.207 551 Q C 2.280 178.259 176.000 -0.036 0.000 0.984 551 Q CA 1.350 57.134 55.803 -0.031 0.000 0.869 551 Q CB -0.098 28.619 28.738 -0.035 0.000 0.906 551 Q HN 0.491 nan 8.270 nan 0.000 0.426 552 K N 0.376 120.753 120.400 -0.039 0.000 2.005 552 K HA -0.049 4.271 4.320 0.000 0.000 0.206 552 K C 2.072 178.644 176.600 -0.046 0.000 1.044 552 K CA 1.013 57.270 56.287 -0.050 0.000 0.942 552 K CB -0.177 32.292 32.500 -0.052 0.000 0.727 552 K HN 0.115 nan 8.250 nan 0.000 0.439 553 I N 1.681 122.231 120.570 -0.034 0.000 2.181 553 I HA -0.350 3.820 4.170 0.000 0.000 0.247 553 I C 2.584 178.698 176.117 -0.006 0.000 1.081 553 I CA 1.368 62.654 61.300 -0.023 0.000 1.340 553 I CB -0.305 37.688 38.000 -0.010 0.000 1.036 553 I HN 0.258 nan 8.210 nan 0.000 0.417 554 E N 1.255 121.457 120.200 0.004 0.000 2.031 554 E HA -0.200 4.150 4.350 0.000 0.000 0.193 554 E C 2.147 178.754 176.600 0.010 0.000 0.994 554 E CA 1.844 58.263 56.400 0.032 0.000 0.800 554 E CB -0.340 29.368 29.700 0.013 0.000 0.752 554 E HN 0.411 nan 8.360 nan 0.000 0.447 555 A N 0.970 123.777 122.820 -0.023 0.000 1.892 555 A HA -0.171 4.149 4.320 0.000 0.000 0.218 555 A C 2.480 180.025 177.584 -0.064 0.000 1.188 555 A CA 2.704 54.714 52.037 -0.045 0.000 0.631 555 A CB -1.221 17.733 19.000 -0.076 0.000 0.822 555 A HN 0.403 nan 8.150 nan 0.000 0.447 556 A N -0.377 122.397 122.820 -0.076 0.000 1.933 556 A HA -0.077 4.243 4.320 0.000 0.000 0.218 556 A C 2.133 179.685 177.584 -0.053 0.000 1.175 556 A CA 1.555 53.538 52.037 -0.089 0.000 0.628 556 A CB -0.577 18.370 19.000 -0.089 0.000 0.814 556 A HN 0.530 nan 8.150 nan 0.000 0.444 557 I N -0.877 119.677 120.570 -0.027 0.000 2.163 557 I HA -0.260 3.910 4.170 0.000 0.000 0.240 557 I C 2.686 178.788 176.117 -0.025 0.000 1.081 557 I CA 1.170 62.453 61.300 -0.029 0.000 1.353 557 I CB -0.451 37.535 38.000 -0.023 0.000 1.054 557 I HN 0.319 nan 8.210 nan 0.000 0.407 558 Q N 0.628 120.427 119.800 -0.002 0.000 2.173 558 Q HA -0.258 4.082 4.340 0.000 0.000 0.208 558 Q C 2.289 178.308 176.000 0.031 0.000 0.989 558 Q CA 2.061 57.872 55.803 0.014 0.000 0.872 558 Q CB -0.429 28.323 28.738 0.024 0.000 0.909 558 Q HN 0.615 nan 8.270 nan 0.000 0.420 559 A N -0.543 122.288 122.820 0.018 0.000 2.167 559 A HA 0.205 4.525 4.320 0.000 0.000 0.214 559 A C 1.520 179.166 177.584 0.104 0.000 1.151 559 A CA 1.133 53.222 52.037 0.088 0.000 0.735 559 A CB -0.269 18.672 19.000 -0.097 0.000 0.802 559 A HN 0.472 nan 8.150 nan 0.000 0.467 560 G N -1.163 107.660 108.800 0.039 0.000 2.160 560 G HA2 -0.220 3.740 3.960 0.000 0.000 0.251 560 G HA3 -0.220 3.740 3.960 0.000 0.000 0.251 560 G C 0.073 174.986 174.900 0.021 0.000 1.008 560 G CA 0.396 45.514 45.100 0.029 0.000 0.724 560 G HN 0.449 nan 8.290 nan 0.000 0.514 561 L N -1.051 120.168 121.223 -0.006 0.000 2.456 561 L HA 0.475 4.815 4.340 0.000 0.000 0.257 561 L C 1.619 178.471 176.870 -0.031 0.000 1.162 561 L CA -0.788 54.036 54.840 -0.026 0.000 0.808 561 L CB 0.609 42.623 42.059 -0.074 0.000 1.136 561 L HN -0.124 nan 8.230 nan 0.000 0.466 562 K N 0.497 120.878 120.400 -0.032 0.000 2.287 562 K HA 0.245 4.566 4.320 0.000 0.000 0.199 562 K C -0.088 176.493 176.600 -0.033 0.000 1.061 562 K CA 0.917 57.187 56.287 -0.027 0.000 0.976 562 K CB 0.346 32.836 32.500 -0.017 0.000 0.898 562 K HN 0.419 nan 8.250 nan 0.000 0.492 563 K N 0.121 120.496 120.400 -0.042 0.000 2.426 563 K HA 0.401 4.721 4.320 0.000 0.000 0.251 563 K C -1.485 175.078 176.600 -0.061 0.000 0.941 563 K CA -0.702 55.557 56.287 -0.047 0.000 0.808 563 K CB 3.225 35.699 32.500 -0.043 0.000 1.265 563 K HN -0.227 nan 8.250 nan 0.000 0.432 564 V N 4.697 124.571 119.914 -0.066 0.000 2.407 564 V HA 0.431 4.551 4.120 0.000 0.000 0.291 564 V C -0.654 175.390 176.094 -0.083 0.000 1.018 564 V CA -0.709 61.549 62.300 -0.071 0.000 0.842 564 V CB 0.959 32.746 31.823 -0.060 0.000 0.996 564 V HN 0.641 nan 8.190 nan 0.000 0.426 565 I N 7.777 128.294 120.570 -0.088 0.000 2.638 565 I HA 0.459 4.629 4.170 0.000 0.000 0.286 565 I C 0.188 176.260 176.117 -0.074 0.000 1.088 565 I CA 0.058 61.295 61.300 -0.105 0.000 1.397 565 I CB 1.224 39.163 38.000 -0.102 0.000 1.414 565 I HN 0.720 nan 8.210 nan 0.000 0.566 566 I N 4.205 124.733 120.570 -0.070 0.000 3.095 566 I HA 0.633 4.803 4.170 0.000 0.000 0.310 566 I C -2.847 173.249 176.117 -0.036 0.000 1.196 566 I CA -2.480 58.793 61.300 -0.046 0.000 0.985 566 I CB 2.459 40.435 38.000 -0.040 0.000 1.250 566 I HN 0.197 nan 8.210 nan 0.000 0.446 567 P HA 0.041 nan 4.420 nan 0.000 0.269 567 P C -0.297 176.995 177.300 -0.014 0.000 1.215 567 P CA -0.163 62.929 63.100 -0.013 0.000 0.780 567 P CB 0.987 32.684 31.700 -0.005 0.000 0.898 568 K N 1.146 121.542 120.400 -0.007 0.000 2.365 568 K HA -0.092 4.228 4.320 0.000 0.000 0.199 568 K C 0.065 176.662 176.600 -0.005 0.000 1.045 568 K CA 1.161 57.445 56.287 -0.006 0.000 0.962 568 K CB -0.050 32.450 32.500 0.001 0.000 0.759 568 K HN 0.243 nan 8.250 nan 0.000 0.469 569 D N 0.260 120.658 120.400 -0.003 0.000 2.368 569 D HA 0.048 4.688 4.640 0.000 0.000 0.218 569 D C 0.077 176.373 176.300 -0.006 0.000 1.112 569 D CA 0.182 54.180 54.000 -0.003 0.000 0.834 569 D CB 0.288 41.089 40.800 0.000 0.000 0.953 569 D HN 0.244 nan 8.370 nan 0.000 0.505 570 N N 0.081 118.776 118.700 -0.009 0.000 2.230 570 N HA 0.058 4.798 4.740 0.000 0.000 0.202 570 N C 1.498 177.000 175.510 -0.013 0.000 1.119 570 N CA -0.229 52.815 53.050 -0.011 0.000 0.851 570 N CB 0.743 39.222 38.487 -0.014 0.000 0.990 570 N HN -0.067 nan 8.380 nan 0.000 0.497 571 I N 2.267 122.831 120.570 -0.012 0.000 2.113 571 I HA -0.289 3.881 4.170 0.000 0.000 0.242 571 I C 1.608 177.718 176.117 -0.011 0.000 1.064 571 I CA 1.734 63.027 61.300 -0.012 0.000 1.320 571 I CB -0.660 37.334 38.000 -0.010 0.000 1.028 571 I HN 0.373 nan 8.210 nan 0.000 0.406 572 D N -0.942 119.453 120.400 -0.009 0.000 2.319 572 D HA -0.087 4.553 4.640 0.000 0.000 0.230 572 D C 0.719 177.012 176.300 -0.011 0.000 1.094 572 D CA 0.182 54.176 54.000 -0.009 0.000 0.856 572 D CB -0.470 40.326 40.800 -0.007 0.000 0.915 572 D HN 0.334 nan 8.370 nan 0.000 0.517 573 D N 0.528 120.921 120.400 -0.012 0.000 2.328 573 D HA 0.025 4.665 4.640 0.000 0.000 0.226 573 D C 0.243 176.533 176.300 -0.017 0.000 1.066 573 D CA 0.048 54.039 54.000 -0.014 0.000 0.861 573 D CB 1.123 41.914 40.800 -0.014 0.000 0.912 573 D HN 0.125 nan 8.370 nan 0.000 0.521 574 V N 2.104 122.009 119.914 -0.015 0.000 2.322 574 V HA 0.143 4.263 4.120 0.000 0.000 0.258 574 V C 0.949 177.034 176.094 -0.016 0.000 1.074 574 V CA -0.184 62.106 62.300 -0.016 0.000 0.909 574 V CB 1.091 32.906 31.823 -0.014 0.000 1.090 574 V HN 0.042 nan 8.190 nan 0.000 0.486 575 L N 5.585 126.795 121.223 -0.022 0.000 3.064 575 L HA 0.355 4.696 4.340 0.000 0.000 0.233 575 L C 0.224 177.073 176.870 -0.036 0.000 1.333 575 L CA -0.121 54.703 54.840 -0.027 0.000 1.140 575 L CB 0.168 42.209 42.059 -0.031 0.000 1.519 575 L HN 0.518 nan 8.230 nan 0.000 0.493 576 L N 1.452 122.661 121.223 -0.023 0.000 2.513 576 L HA -0.037 4.303 4.340 0.000 0.000 0.272 576 L C 0.669 177.520 176.870 -0.031 0.000 1.187 576 L CA -0.164 54.664 54.840 -0.021 0.000 0.895 576 L CB 0.436 42.514 42.059 0.033 0.000 1.147 576 L HN 0.366 nan 8.230 nan 0.000 0.483 577 D N 3.057 123.398 120.400 -0.098 0.000 2.870 577 D HA 0.350 4.990 4.640 0.000 0.000 0.241 577 D C 0.759 177.029 176.300 -0.050 0.000 1.234 577 D CA 0.142 54.072 54.000 -0.118 0.000 0.844 577 D CB -0.029 40.647 40.800 -0.207 0.000 1.051 577 D HN 0.641 nan 8.370 nan 0.000 0.469 578 A N 0.843 123.678 122.820 0.026 0.000 6.807 578 A HA -0.158 4.162 4.320 0.000 0.000 0.291 578 A C 1.167 178.849 177.584 0.164 0.000 2.085 578 A CA 1.307 53.386 52.037 0.070 0.000 0.945 578 A CB -1.221 17.800 19.000 0.035 0.000 1.037 578 A HN 0.572 nan 8.150 nan 0.000 0.429 579 E N -2.184 118.086 120.200 0.117 0.000 5.229 579 E HA -0.352 3.998 4.350 0.000 0.000 0.167 579 E C 0.783 177.427 176.600 0.074 0.000 1.240 579 E CA 3.486 59.948 56.400 0.103 0.000 2.124 579 E CB -2.008 27.770 29.700 0.130 0.000 1.848 579 E HN 1.183 nan 8.360 nan 0.000 0.388 580 H N 0.951 120.017 119.070 -0.008 0.000 2.352 580 H HA 0.058 4.614 4.556 0.000 0.000 0.299 580 H C 1.926 177.247 175.328 -0.011 0.000 1.097 580 H CA 1.672 57.714 56.048 -0.010 0.000 1.311 580 H CB -0.310 29.445 29.762 -0.012 0.000 1.377 580 H HN 0.478 nan 8.280 nan 0.000 0.504 581 E N -0.399 119.868 120.200 0.111 0.000 2.284 581 E HA -0.155 4.196 4.350 0.000 0.000 0.200 581 E C 1.706 178.320 176.600 0.022 0.000 1.008 581 E CA 1.066 57.497 56.400 0.051 0.000 0.829 581 E CB -0.165 29.555 29.700 0.033 0.000 0.744 581 E HN 0.601 nan 8.360 nan 0.000 0.491 582 G N 0.592 109.397 108.800 0.008 0.000 3.453 582 G HA2 -0.014 3.946 3.960 0.000 0.000 0.263 582 G HA3 -0.014 3.946 3.960 0.000 0.000 0.263 582 G C 0.865 175.749 174.900 -0.025 0.000 1.060 582 G CA -0.351 44.744 45.100 -0.007 0.000 0.793 582 G HN 0.142 nan 8.290 nan 0.000 0.532 583 K N -0.473 119.901 120.400 -0.043 0.000 2.358 583 K HA 0.495 4.815 4.320 0.000 0.000 0.197 583 K C 0.064 176.636 176.600 -0.047 0.000 1.025 583 K CA -0.217 56.033 56.287 -0.062 0.000 1.104 583 K CB 1.017 33.447 32.500 -0.116 0.000 0.855 583 K HN 0.274 nan 8.250 nan 0.000 0.531 584 I N 1.233 121.785 120.570 -0.031 0.000 2.802 584 I HA 0.132 4.302 4.170 0.000 0.000 0.298 584 I C -1.690 174.414 176.117 -0.021 0.000 1.176 584 I CA -0.845 60.439 61.300 -0.027 0.000 1.025 584 I CB 2.772 40.755 38.000 -0.028 0.000 1.243 584 I HN 0.068 nan 8.210 nan 0.000 0.424 585 E N 6.234 126.418 120.200 -0.026 0.000 2.109 585 E HA 0.446 4.796 4.350 0.000 0.000 0.278 585 E C -1.720 174.856 176.600 -0.040 0.000 0.954 585 E CA -0.580 55.804 56.400 -0.026 0.000 0.779 585 E CB 1.383 31.071 29.700 -0.020 0.000 1.093 585 E HN 0.405 nan 8.360 nan 0.000 0.401 586 V N 6.994 126.885 119.914 -0.039 0.000 2.350 586 V HA 0.321 4.441 4.120 0.000 0.000 0.276 586 V C 0.087 176.139 176.094 -0.071 0.000 1.028 586 V CA -0.482 61.788 62.300 -0.050 0.000 0.860 586 V CB 0.997 32.799 31.823 -0.035 0.000 0.990 586 V HN 0.663 nan 8.190 nan 0.000 0.453 587 I N 7.950 128.455 120.570 -0.109 0.000 2.390 587 I HA 0.373 4.543 4.170 0.000 0.000 0.283 587 I C -2.530 173.498 176.117 -0.148 0.000 1.016 587 I CA -1.919 59.279 61.300 -0.171 0.000 1.151 587 I CB 2.270 40.082 38.000 -0.313 0.000 1.293 587 I HN 0.433 nan 8.210 nan 0.000 0.458 588 P HA 0.216 nan 4.420 nan 0.000 0.293 588 P C -0.485 176.781 177.300 -0.056 0.000 1.313 588 P CA -0.283 62.779 63.100 -0.063 0.000 0.787 588 P CB 1.264 32.944 31.700 -0.034 0.000 0.910 589 V N 0.695 120.581 119.914 -0.047 0.000 3.166 589 V HA 0.845 4.965 4.120 0.000 0.000 0.317 589 V C 0.674 176.771 176.094 0.005 0.000 1.136 589 V CA -0.175 62.117 62.300 -0.014 0.000 1.035 589 V CB 1.787 33.602 31.823 -0.014 0.000 1.110 589 V HN 0.523 nan 8.190 nan 0.000 0.450 590 S N -0.506 115.207 115.700 0.023 0.000 2.700 590 S HA 0.459 4.929 4.470 0.000 0.000 0.272 590 S C 0.322 174.949 174.600 0.044 0.000 1.052 590 S CA -0.528 57.689 58.200 0.028 0.000 1.317 590 S CB 0.233 63.449 63.200 0.026 0.000 1.212 590 S HN 0.825 nan 8.310 nan 0.000 0.675 591 R N 0.170 120.701 120.500 0.052 0.000 2.923 591 R HA 0.659 4.999 4.340 0.000 0.000 0.252 591 R C 0.735 177.080 176.300 0.075 0.000 1.130 591 R CA -0.669 55.477 56.100 0.076 0.000 1.043 591 R CB 0.258 30.615 30.300 0.095 0.000 1.205 591 R HN 0.134 nan 8.270 nan 0.000 0.495 592 I N 1.368 122.012 120.570 0.123 0.000 2.584 592 I HA -0.086 4.084 4.170 0.000 0.000 0.255 592 I C 1.431 177.552 176.117 0.006 0.000 1.145 592 I CA 1.133 62.499 61.300 0.111 0.000 1.462 592 I CB -0.526 37.614 38.000 0.233 0.000 1.102 592 I HN 0.737 nan 8.210 nan 0.000 0.433 593 N N 0.546 119.237 118.700 -0.015 0.000 2.205 593 N HA -0.265 4.475 4.740 0.000 0.000 0.186 593 N C 1.408 176.802 175.510 -0.193 0.000 1.015 593 N CA 1.682 54.541 53.050 -0.317 0.000 0.862 593 N CB -0.557 37.804 38.487 -0.210 0.000 0.986 593 N HN 0.531 nan 8.380 nan 0.000 0.429 594 E N 0.551 120.725 120.200 -0.042 0.000 2.106 594 E HA -0.056 4.294 4.350 0.000 0.000 0.192 594 E C 2.226 178.881 176.600 0.091 0.000 0.984 594 E CA 0.837 57.264 56.400 0.044 0.000 0.806 594 E CB 0.086 29.836 29.700 0.084 0.000 0.750 594 E HN 0.182 nan 8.360 nan 0.000 0.458 595 V N 1.638 121.567 119.914 0.026 0.000 2.343 595 V HA -0.244 3.876 4.120 0.000 0.000 0.247 595 V C 2.270 178.367 176.094 0.005 0.000 1.051 595 V CA 1.452 63.765 62.300 0.021 0.000 1.036 595 V CB -0.402 31.425 31.823 0.006 0.000 0.654 595 V HN 0.267 nan 8.190 nan 0.000 0.451 596 L N -0.542 120.637 121.223 -0.074 0.000 2.072 596 L HA -0.160 4.180 4.340 0.000 0.000 0.205 596 L C 2.550 179.364 176.870 -0.094 0.000 1.079 596 L CA 1.594 56.368 54.840 -0.110 0.000 0.752 596 L CB -0.617 41.290 42.059 -0.253 0.000 0.906 596 L HN 0.366 nan 8.230 nan 0.000 0.436 597 E N -0.047 120.074 120.200 -0.133 0.000 2.065 597 E HA -0.286 4.064 4.350 0.000 0.000 0.201 597 E C 1.960 178.501 176.600 -0.097 0.000 1.016 597 E CA 1.783 58.095 56.400 -0.146 0.000 0.818 597 E CB -0.035 29.547 29.700 -0.196 0.000 0.749 597 E HN 0.534 nan 8.360 nan 0.000 0.453 598 H N -1.838 117.199 119.070 -0.054 0.000 2.547 598 H HA -0.027 4.529 4.556 0.000 0.000 0.272 598 H C 1.655 176.973 175.328 -0.018 0.000 0.989 598 H CA 0.975 57.005 56.048 -0.030 0.000 1.214 598 H CB 0.580 30.322 29.762 -0.032 0.000 1.389 598 H HN 0.168 nan 8.280 nan 0.000 0.577 599 V N -3.097 116.868 119.914 0.085 0.000 3.371 599 V HA 0.195 4.316 4.120 0.000 0.000 0.246 599 V C 0.699 176.841 176.094 0.081 0.000 1.303 599 V CA -0.243 62.087 62.300 0.050 0.000 1.156 599 V CB 0.027 31.854 31.823 0.007 0.000 0.929 599 V HN 0.023 nan 8.190 nan 0.000 0.459 600 L N 2.655 123.922 121.223 0.073 0.000 2.525 600 L HA 0.165 4.505 4.340 0.000 0.000 0.278 600 L C 0.767 177.746 176.870 0.182 0.000 1.218 600 L CA 0.493 55.398 54.840 0.109 0.000 0.878 600 L CB 0.303 42.380 42.059 0.030 0.000 1.127 600 L HN 0.471 nan 8.230 nan 0.000 0.492 601 E N 2.384 122.742 120.200 0.263 0.000 2.481 601 E HA -0.070 4.280 4.350 0.000 0.000 0.263 601 E C -0.644 175.915 176.600 -0.068 0.000 0.992 601 E CA -0.546 55.844 56.400 -0.016 0.000 0.938 601 E CB 0.587 30.108 29.700 -0.300 0.000 0.933 601 E HN 0.378 nan 8.360 nan 0.000 0.453 602 D N 1.882 122.215 120.400 -0.111 0.000 2.372 602 D HA 0.441 5.081 4.640 0.000 0.000 0.243 602 D C 0.259 176.508 176.300 -0.085 0.000 1.121 602 D CA 0.604 54.559 54.000 -0.076 0.000 0.898 602 D CB 1.437 42.196 40.800 -0.069 0.000 1.202 602 D HN 0.616 nan 8.370 nan 0.000 0.428 603 G N 0.176 108.941 108.800 -0.058 0.000 2.327 603 G HA2 0.008 3.968 3.960 0.000 0.000 0.291 603 G HA3 0.008 3.968 3.960 0.000 0.000 0.291 603 G C 0.200 175.080 174.900 -0.033 0.000 1.290 603 G CA -0.728 44.342 45.100 -0.050 0.000 0.857 603 G HN 0.293 nan 8.290 nan 0.000 0.520 604 K N -0.249 120.135 120.400 -0.026 0.000 2.280 604 K HA -0.022 4.298 4.320 0.000 0.000 0.202 604 K C 2.353 178.947 176.600 -0.010 0.000 1.047 604 K CA 1.023 57.300 56.287 -0.017 0.000 0.942 604 K CB -0.037 32.455 32.500 -0.013 0.000 0.739 604 K HN 0.273 nan 8.250 nan 0.000 0.457 605 K N 0.945 121.339 120.400 -0.009 0.000 1.980 605 K HA -0.127 4.193 4.320 0.000 0.000 0.208 605 K C 2.067 178.669 176.600 0.003 0.000 1.043 605 K CA 0.946 57.234 56.287 0.002 0.000 0.938 605 K CB -0.210 32.292 32.500 0.003 0.000 0.724 605 K HN 0.032 nan 8.250 nan 0.000 0.438 606 K N 1.179 121.574 120.400 -0.009 0.000 2.160 606 K HA -0.198 4.122 4.320 0.000 0.000 0.206 606 K C 1.637 178.221 176.600 -0.026 0.000 1.047 606 K CA 1.502 57.778 56.287 -0.019 0.000 0.930 606 K CB -0.028 32.454 32.500 -0.030 0.000 0.720 606 K HN 0.044 nan 8.250 nan 0.000 0.450 607 N N 1.049 119.736 118.700 -0.023 0.000 2.043 607 N HA -0.151 4.589 4.740 0.000 0.000 0.193 607 N C 1.804 177.310 175.510 -0.006 0.000 1.037 607 N CA 1.238 54.275 53.050 -0.022 0.000 0.851 607 N CB -0.360 38.114 38.487 -0.021 0.000 1.027 607 N HN 0.228 nan 8.380 nan 0.000 0.422 608 R N 0.089 120.593 120.500 0.005 0.000 2.113 608 R HA -0.148 4.192 4.340 0.000 0.000 0.244 608 R C 2.011 178.336 176.300 0.042 0.000 1.142 608 R CA 1.088 57.200 56.100 0.020 0.000 0.953 608 R CB -0.604 29.709 30.300 0.023 0.000 0.860 608 R HN 0.149 nan 8.270 nan 0.000 0.438 609 L N 0.647 121.899 121.223 0.049 0.000 1.970 609 L HA -0.222 4.118 4.340 0.000 0.000 0.212 609 L C 2.088 179.042 176.870 0.140 0.000 1.071 609 L CA 1.910 56.814 54.840 0.106 0.000 0.751 609 L CB -0.638 41.462 42.059 0.068 0.000 0.889 609 L HN 0.169 nan 8.230 nan 0.000 0.432 610 M N -0.252 119.354 119.600 0.010 0.000 2.106 610 M HA -0.196 4.284 4.480 0.000 0.000 0.259 610 M C 2.542 178.871 176.300 0.048 0.000 1.068 610 M CA 2.035 57.307 55.300 -0.047 0.000 1.100 610 M CB -2.171 30.365 32.600 -0.107 0.000 1.351 610 M HN 0.638 nan 8.290 nan 0.000 0.404 611 S N 0.221 115.941 115.700 0.034 0.000 2.419 611 S HA -0.159 4.311 4.470 0.000 0.000 0.235 611 S C 1.733 176.347 174.600 0.024 0.000 1.019 611 S CA 1.145 59.359 58.200 0.024 0.000 0.982 611 S CB -0.550 62.657 63.200 0.012 0.000 0.789 611 S HN 0.558 nan 8.310 nan 0.000 0.490 612 K N 0.234 120.662 120.400 0.047 0.000 2.439 612 K HA 0.124 4.444 4.320 0.000 0.000 0.197 612 K C -0.447 175.896 176.600 -0.428 0.000 1.041 612 K CA 0.350 56.593 56.287 -0.075 0.000 0.970 612 K CB -0.248 32.232 32.500 -0.033 0.000 0.773 612 K HN 0.453 nan 8.250 nan 0.000 0.479 613 F N 2.084 121.740 119.950 -0.491 0.000 2.404 613 F HA 0.111 4.638 4.527 0.000 0.000 0.359 613 F C 0.790 176.411 175.800 -0.298 0.000 1.134 613 F CA -0.121 57.464 58.000 -0.692 0.000 1.160 613 F CB 0.482 39.186 39.000 -0.493 0.000 1.186 613 F HN -0.015 nan 8.300 nan 0.000 0.526 614 K N 2.078 122.408 120.400 -0.118 0.000 1.839 614 K HA 0.580 4.900 4.320 0.000 0.000 0.311 614 K C -1.065 175.616 176.600 0.135 0.000 1.042 614 K CA -0.945 55.371 56.287 0.048 0.000 0.518 614 K CB 1.196 33.713 32.500 0.028 0.000 3.438 614 K HN 0.340 nan 8.250 nan 0.000 1.216 615 E N 0.000 120.267 120.200 0.112 0.000 2.725 615 E HA 0.000 4.350 4.350 0.000 0.000 0.291 615 E CA 0.000 56.454 56.400 0.090 0.000 0.976 615 E CB 0.000 29.735 29.700 0.059 0.000 0.812 615 E HN 0.000 nan 8.360 nan 0.000 0.440