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_B 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 0.000 176.704 176.600 0.174 0.000 0.988 417 K CA 0.000 56.367 56.287 0.132 0.000 0.838 417 K CB 0.000 32.620 32.500 0.200 0.000 1.064 418 L N 2.420 123.734 121.223 0.152 0.000 2.629 418 L HA 0.333 4.672 4.340 -0.001 0.000 0.230 418 L C -0.540 176.501 176.870 0.285 0.000 1.151 418 L CA 0.582 55.516 54.840 0.156 0.000 0.924 418 L CB -0.817 41.276 42.059 0.057 0.000 1.137 418 L HN 0.447 nan 8.230 nan 0.000 0.457 419 F N -0.887 119.085 119.950 0.037 0.000 2.620 419 F HA 0.687 5.213 4.527 -0.001 0.000 0.320 419 F C -0.482 175.334 175.800 0.027 0.000 1.069 419 F CA -2.497 55.528 58.000 0.042 0.000 0.953 419 F CB 0.404 39.441 39.000 0.062 0.000 1.322 419 F HN -0.271 nan 8.300 nan 0.000 0.479 420 I N 1.382 121.786 120.570 -0.278 0.000 2.566 420 I HA 0.465 4.634 4.170 -0.001 0.000 0.303 420 I C 0.747 176.524 176.117 -0.568 0.000 0.983 420 I CA 0.133 61.216 61.300 -0.362 0.000 1.235 420 I CB 1.148 39.054 38.000 -0.156 0.000 1.386 420 I HN 0.987 nan 8.210 nan 0.000 0.494 421 T N -0.132 114.177 114.554 -0.408 0.000 3.123 421 T HA 0.146 4.495 4.350 -0.001 0.000 0.259 421 T C 0.103 174.678 174.700 -0.208 0.000 0.871 421 T CA -0.246 61.636 62.100 -0.364 0.000 0.857 421 T CB 0.367 68.979 68.868 -0.427 0.000 1.267 421 T HN 0.720 nan 8.240 nan 0.000 0.556 422 E N 0.754 120.853 120.200 -0.169 0.000 2.312 422 E HA 0.675 5.024 4.350 -0.001 0.000 0.267 422 E C 0.201 176.716 176.600 -0.141 0.000 0.894 422 E CA -0.993 55.325 56.400 -0.137 0.000 0.773 422 E CB 2.073 31.727 29.700 -0.077 0.000 1.241 422 E HN 0.645 nan 8.360 nan 0.000 0.432 423 G N 0.247 108.949 108.800 -0.164 0.000 2.353 423 G HA2 0.093 4.052 3.960 -0.001 0.000 0.615 423 G HA3 0.093 4.052 3.960 -0.001 0.000 0.615 423 G C -1.889 172.901 174.900 -0.182 0.000 1.280 423 G CA -0.817 44.229 45.100 -0.090 0.000 1.000 423 G HN 0.457 nan 8.290 nan 0.000 0.516 424 Y N 0.477 120.766 120.300 -0.018 0.000 2.326 424 Y HA 0.449 4.998 4.550 -0.001 0.000 0.320 424 Y C -0.213 175.683 175.900 -0.007 0.000 1.183 424 Y CA -0.396 57.698 58.100 -0.009 0.000 1.472 424 Y CB 1.268 39.725 38.460 -0.006 0.000 1.213 424 Y HN 0.818 nan 8.280 nan 0.000 0.449 425 E N 1.301 121.575 120.200 0.124 0.000 2.320 425 E HA 0.803 5.152 4.350 -0.001 0.000 0.264 425 E C -1.235 175.409 176.600 0.073 0.000 0.923 425 E CA -0.901 55.544 56.400 0.075 0.000 0.796 425 E CB 2.387 32.109 29.700 0.037 0.000 1.262 425 E HN 0.219 nan 8.360 nan 0.000 0.428 426 V N 1.326 121.272 119.914 0.053 0.000 2.567 426 V HA 0.454 4.573 4.120 -0.001 0.000 0.289 426 V C 1.109 177.224 176.094 0.035 0.000 1.049 426 V CA 0.590 62.918 62.300 0.047 0.000 0.969 426 V CB 0.921 32.766 31.823 0.037 0.000 0.995 426 V HN 1.059 nan 8.190 nan 0.000 0.471 427 G N 3.487 112.307 108.800 0.035 0.000 2.176 427 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.253 427 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.253 427 G C 0.213 175.125 174.900 0.019 0.000 0.979 427 G CA 0.443 45.557 45.100 0.024 0.000 0.641 427 G HN 0.770 nan 8.290 nan 0.000 0.530 428 R N -0.387 120.128 120.500 0.025 0.000 2.561 428 R HA 0.657 4.996 4.340 -0.001 0.000 0.297 428 R C -1.161 175.154 176.300 0.025 0.000 0.969 428 R CA -0.509 55.605 56.100 0.023 0.000 0.879 428 R CB 2.067 32.379 30.300 0.019 0.000 1.178 428 R HN 0.263 nan 8.270 nan 0.000 0.445 429 V N 4.473 124.407 119.914 0.034 0.000 2.509 429 V HA 0.250 4.369 4.120 -0.001 0.000 0.289 429 V C -0.695 175.433 176.094 0.057 0.000 1.026 429 V CA -1.175 61.147 62.300 0.037 0.000 0.872 429 V CB 1.592 33.440 31.823 0.041 0.000 1.017 429 V HN 0.792 nan 8.190 nan 0.000 0.436 430 N N 3.777 122.505 118.700 0.047 0.000 2.423 430 N HA 0.190 4.930 4.740 -0.001 0.000 0.275 430 N C 0.477 176.029 175.510 0.071 0.000 1.283 430 N CA 0.545 53.644 53.050 0.081 0.000 0.932 430 N CB 1.973 40.493 38.487 0.054 0.000 1.185 430 N HN 0.912 nan 8.380 nan 0.000 0.483 431 G N 1.269 110.120 108.800 0.085 0.000 2.642 431 G HA2 0.726 4.686 3.960 -0.001 0.000 0.291 431 G HA3 0.726 4.686 3.960 -0.001 0.000 0.291 431 G C -0.531 174.394 174.900 0.041 0.000 1.345 431 G CA -0.502 44.634 45.100 0.060 0.000 1.043 431 G HN 0.423 nan 8.290 nan 0.000 0.528 432 L N -0.449 120.781 121.223 0.011 0.000 2.408 432 L HA 0.759 5.098 4.340 -0.001 0.000 0.268 432 L C 0.203 177.041 176.870 -0.054 0.000 0.986 432 L CA -0.708 54.120 54.840 -0.020 0.000 0.820 432 L CB 2.167 44.216 42.059 -0.016 0.000 1.303 432 L HN 0.765 nan 8.230 nan 0.000 0.411 433 A N 1.804 124.565 122.820 -0.099 0.000 2.504 433 A HA 0.967 5.286 4.320 -0.001 0.000 0.285 433 A C -1.166 176.341 177.584 -0.128 0.000 1.261 433 A CA -0.575 51.386 52.037 -0.127 0.000 0.741 433 A CB 2.088 20.974 19.000 -0.190 0.000 1.327 433 A HN 0.610 nan 8.150 nan 0.000 0.441 434 V N -2.102 117.736 119.914 -0.126 0.000 2.876 434 V HA 0.615 4.734 4.120 -0.001 0.000 0.312 434 V C 0.189 176.211 176.094 -0.121 0.000 1.085 434 V CA -0.351 61.886 62.300 -0.106 0.000 0.945 434 V CB 1.671 33.448 31.823 -0.077 0.000 1.017 434 V HN 0.927 nan 8.190 nan 0.000 0.428 435 I N 2.271 122.777 120.570 -0.107 0.000 3.684 435 I HA 0.466 4.636 4.170 -0.001 0.000 0.304 435 I C 1.243 177.323 176.117 -0.061 0.000 1.278 435 I CA 1.331 62.571 61.300 -0.099 0.000 1.272 435 I CB 0.199 38.153 38.000 -0.077 0.000 1.029 435 I HN 1.168 nan 8.210 nan 0.000 0.458 436 G N 0.181 108.946 108.800 -0.058 0.000 1.775 436 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.059 436 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.059 436 G C 0.602 175.478 174.900 -0.040 0.000 1.152 436 G CA 0.168 45.241 45.100 -0.044 0.000 1.107 436 G HN 0.185 nan 8.290 nan 0.000 0.323 437 E N 1.219 121.399 120.200 -0.033 0.000 2.110 437 E HA -0.116 4.233 4.350 -0.001 0.000 0.225 437 E C 1.082 177.661 176.600 -0.035 0.000 1.063 437 E CA 3.278 59.660 56.400 -0.030 0.000 0.906 437 E CB -0.336 29.349 29.700 -0.025 0.000 0.795 437 E HN 1.634 nan 8.360 nan 0.000 0.479 438 S N -3.152 112.524 115.700 -0.040 0.000 3.033 438 S HA 0.532 5.001 4.470 -0.001 0.000 0.138 438 S C -0.693 173.878 174.600 -0.048 0.000 0.720 438 S CA -0.322 57.851 58.200 -0.046 0.000 0.812 438 S CB 0.007 63.182 63.200 -0.042 0.000 1.509 438 S HN 0.688 nan 8.310 nan 0.000 0.561 439 A N 1.149 123.937 122.820 -0.054 0.000 3.409 439 A HA 0.809 5.128 4.320 -0.001 0.000 0.282 439 A C 0.837 178.380 177.584 -0.067 0.000 1.064 439 A CA 0.052 52.058 52.037 -0.052 0.000 0.889 439 A CB -0.233 18.744 19.000 -0.039 0.000 1.251 439 A HN 2.224 nan 8.150 nan 0.000 0.538 440 G N 1.456 110.214 108.800 -0.069 0.000 2.836 440 G HA2 0.073 4.032 3.960 -0.001 0.000 0.341 440 G HA3 0.073 4.032 3.960 -0.001 0.000 0.341 440 G C 0.097 174.939 174.900 -0.097 0.000 0.161 440 G CA 1.199 46.255 45.100 -0.072 0.000 1.230 440 G HN 2.005 nan 8.290 nan 0.000 0.445 441 I N 0.787 121.272 120.570 -0.141 0.000 2.436 441 I HA 0.620 4.789 4.170 -0.001 0.000 0.289 441 I C 0.063 176.093 176.117 -0.146 0.000 1.010 441 I CA -1.443 59.735 61.300 -0.203 0.000 1.098 441 I CB 2.246 39.984 38.000 -0.437 0.000 1.266 441 I HN 0.180 nan 8.210 nan 0.000 0.434 442 V N 7.114 126.982 119.914 -0.076 0.000 2.485 442 V HA 0.066 4.185 4.120 -0.001 0.000 0.287 442 V C 0.280 176.380 176.094 0.010 0.000 1.022 442 V CA -0.001 62.314 62.300 0.025 0.000 1.067 442 V CB 0.803 32.738 31.823 0.187 0.000 0.967 442 V HN 0.674 nan 8.190 nan 0.000 0.479 443 L N 8.562 129.804 121.223 0.031 0.000 2.408 443 L HA 0.473 4.812 4.340 -0.001 0.000 0.257 443 L C -2.462 174.521 176.870 0.189 0.000 1.053 443 L CA -1.839 53.043 54.840 0.071 0.000 0.922 443 L CB 2.006 44.038 42.059 -0.045 0.000 1.261 443 L HN 0.482 nan 8.230 nan 0.000 0.458 444 P HA 0.132 nan 4.420 nan 0.000 0.268 444 P C -0.911 176.510 177.300 0.201 0.000 1.204 444 P CA -0.002 63.226 63.100 0.213 0.000 0.768 444 P CB 0.628 32.474 31.700 0.244 0.000 0.842 445 I N 3.982 124.631 120.570 0.131 0.000 2.404 445 I HA 0.357 4.526 4.170 -0.001 0.000 0.293 445 I C 0.190 176.315 176.117 0.014 0.000 0.992 445 I CA -0.851 60.483 61.300 0.056 0.000 1.149 445 I CB 1.061 39.084 38.000 0.038 0.000 1.315 445 I HN 0.231 nan 8.210 nan 0.000 0.446 446 I N 5.069 125.622 120.570 -0.029 0.000 2.328 446 I HA 0.470 4.639 4.170 -0.001 0.000 0.287 446 I C 0.634 176.720 176.117 -0.051 0.000 1.012 446 I CA -0.029 61.257 61.300 -0.024 0.000 1.195 446 I CB 1.476 39.473 38.000 -0.004 0.000 1.350 446 I HN 0.709 nan 8.210 nan 0.000 0.464 447 A N 5.273 128.077 122.820 -0.027 0.000 2.286 447 A HA 0.796 5.115 4.320 -0.001 0.000 0.286 447 A C -0.253 177.339 177.584 0.014 0.000 1.097 447 A CA -0.168 51.863 52.037 -0.010 0.000 0.821 447 A CB 0.903 19.902 19.000 -0.002 0.000 1.076 447 A HN 0.680 nan 8.150 nan 0.000 0.490 448 E N -0.620 119.604 120.200 0.041 0.000 2.363 448 E HA 0.487 4.837 4.350 -0.001 0.000 0.281 448 E C -1.593 175.048 176.600 0.069 0.000 0.953 448 E CA -0.446 55.978 56.400 0.039 0.000 0.778 448 E CB 1.884 31.587 29.700 0.003 0.000 1.220 448 E HN 1.497 nan 8.360 nan 0.000 0.431 449 V N 1.422 121.362 119.914 0.043 0.000 2.888 449 V HA 0.974 5.093 4.120 -0.001 0.000 0.309 449 V C -1.085 175.029 176.094 0.034 0.000 1.114 449 V CA 0.360 62.692 62.300 0.054 0.000 0.940 449 V CB 1.745 33.592 31.823 0.041 0.000 1.021 449 V HN 0.954 nan 8.190 nan 0.000 0.426 450 T N 2.736 117.317 114.554 0.044 0.000 2.883 450 T HA 0.782 5.131 4.350 -0.001 0.000 0.296 450 T C -3.150 171.569 174.700 0.032 0.000 1.117 450 T CA -1.928 60.189 62.100 0.028 0.000 1.006 450 T CB 2.096 70.976 68.868 0.019 0.000 1.191 450 T HN 0.756 nan 8.240 nan 0.000 0.508 451 P HA 0.361 nan 4.420 nan 0.000 0.281 451 P C 0.383 177.695 177.300 0.020 0.000 1.264 451 P CA -0.567 62.544 63.100 0.018 0.000 0.824 451 P CB 0.949 32.656 31.700 0.012 0.000 1.092 452 S N 0.125 115.835 115.700 0.017 0.000 2.595 452 S HA 0.058 4.527 4.470 -0.001 0.000 0.235 452 S C 0.870 175.480 174.600 0.016 0.000 0.974 452 S CA 0.674 58.885 58.200 0.018 0.000 0.942 452 S CB -0.731 62.477 63.200 0.013 0.000 0.766 452 S HN 0.477 nan 8.310 nan 0.000 0.536 458 G N -0.052 108.748 108.800 0.001 0.000 2.553 458 G HA2 0.700 4.659 3.960 -0.001 0.000 0.278 458 G HA3 0.700 4.659 3.960 -0.001 0.000 0.278 458 G C -0.876 174.020 174.900 -0.007 0.000 1.349 458 G CA -0.169 44.932 45.100 0.001 0.000 1.037 458 G HN 0.519 nan 8.290 nan 0.000 0.508 459 R N -2.316 118.176 120.500 -0.014 0.000 2.709 459 R HA 0.430 4.769 4.340 -0.001 0.000 0.270 459 R C -2.292 173.974 176.300 -0.056 0.000 1.038 459 R CA -0.805 55.276 56.100 -0.032 0.000 0.872 459 R CB 1.366 31.645 30.300 -0.036 0.000 1.259 459 R HN 0.338 nan 8.270 nan 0.000 0.473 460 V N 2.898 122.773 119.914 -0.066 0.000 2.357 460 V HA 0.392 4.511 4.120 -0.001 0.000 0.284 460 V C -0.035 175.979 176.094 -0.134 0.000 1.018 460 V CA -0.679 61.570 62.300 -0.085 0.000 0.841 460 V CB 1.587 33.383 31.823 -0.046 0.000 0.991 460 V HN 0.561 nan 8.190 nan 0.000 0.437 461 I N 5.211 125.630 120.570 -0.252 0.000 2.442 461 I HA 0.592 4.761 4.170 -0.001 0.000 0.279 461 I C 0.423 176.393 176.117 -0.245 0.000 1.081 461 I CA 0.119 61.216 61.300 -0.339 0.000 1.197 461 I CB 1.027 38.616 38.000 -0.685 0.000 1.394 461 I HN 0.676 nan 8.210 nan 0.000 0.488 462 A N 4.206 126.964 122.820 -0.102 0.000 2.386 462 A HA 0.874 5.193 4.320 -0.001 0.000 0.308 462 A C -0.305 177.304 177.584 0.041 0.000 1.128 462 A CA -0.499 51.522 52.037 -0.026 0.000 0.789 462 A CB 1.931 20.931 19.000 0.000 0.000 1.325 462 A HN 0.409 nan 8.150 nan 0.000 0.437 463 T N -0.266 114.349 114.554 0.100 0.000 2.861 463 T HA 0.673 5.022 4.350 -0.001 0.000 0.287 463 T C 0.205 175.001 174.700 0.161 0.000 1.003 463 T CA 0.952 63.117 62.100 0.108 0.000 0.977 463 T CB 1.109 70.032 68.868 0.092 0.000 0.996 463 T HN 2.482 nan 8.240 nan 0.000 0.448 464 G N 3.190 112.053 108.800 0.105 0.000 2.587 464 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.212 464 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.212 464 G C 0.591 175.523 174.900 0.053 0.000 1.327 464 G CA -0.127 45.023 45.100 0.083 0.000 0.898 464 G HN 0.682 nan 8.290 nan 0.000 0.551 465 R N -0.331 120.172 120.500 0.005 0.000 2.093 465 R HA 0.145 4.484 4.340 -0.001 0.000 0.224 465 R C 2.579 178.854 176.300 -0.041 0.000 1.101 465 R CA 1.304 57.390 56.100 -0.022 0.000 0.979 465 R CB -0.278 30.000 30.300 -0.037 0.000 0.877 465 R HN 0.454 nan 8.270 nan 0.000 0.441 466 L N 2.119 123.274 121.223 -0.114 0.000 2.465 466 L HA -0.110 4.229 4.340 -0.001 0.000 0.224 466 L C 2.757 179.694 176.870 0.113 0.000 1.145 466 L CA 0.742 55.504 54.840 -0.132 0.000 0.834 466 L CB -0.595 41.074 42.059 -0.650 0.000 0.944 466 L HN 0.327 nan 8.230 nan 0.000 0.451 467 Q N 1.631 121.528 119.800 0.162 0.000 2.248 467 Q HA -0.261 4.078 4.340 -0.001 0.000 0.208 467 Q C 1.646 177.710 176.000 0.105 0.000 0.984 467 Q CA 2.218 58.126 55.803 0.174 0.000 0.875 467 Q CB -0.123 28.686 28.738 0.118 0.000 0.910 467 Q HN 0.778 nan 8.270 nan 0.000 0.433 468 E N 0.116 120.358 120.200 0.070 0.000 2.076 468 E HA -0.142 4.207 4.350 -0.001 0.000 0.190 468 E C 1.940 178.574 176.600 0.056 0.000 0.979 468 E CA 0.677 57.106 56.400 0.049 0.000 0.807 468 E CB -0.418 29.298 29.700 0.028 0.000 0.761 468 E HN 0.304 nan 8.360 nan 0.000 0.454 469 I N 2.843 123.452 120.570 0.064 0.000 2.103 469 I HA -0.397 3.772 4.170 -0.001 0.000 0.241 469 I C 2.707 178.888 176.117 0.108 0.000 1.036 469 I CA 2.048 63.396 61.300 0.080 0.000 1.300 469 I CB -0.811 37.239 38.000 0.084 0.000 1.010 469 I HN 0.287 nan 8.210 nan 0.000 0.406 470 A N 0.208 123.128 122.820 0.167 0.000 1.859 470 A HA -0.321 3.998 4.320 -0.001 0.000 0.218 470 A C 2.434 180.051 177.584 0.055 0.000 1.209 470 A CA 2.602 54.713 52.037 0.123 0.000 0.639 470 A CB -0.871 18.204 19.000 0.125 0.000 0.835 470 A HN 0.419 nan 8.150 nan 0.000 0.450 471 R N -0.836 119.689 120.500 0.042 0.000 2.094 471 R HA -0.185 4.154 4.340 -0.001 0.000 0.239 471 R C 2.354 178.667 176.300 0.023 0.000 1.137 471 R CA 1.627 57.739 56.100 0.020 0.000 0.943 471 R CB -0.530 29.779 30.300 0.014 0.000 0.850 471 R HN 0.788 nan 8.270 nan 0.000 0.433 472 E N 0.477 120.694 120.200 0.029 0.000 2.045 472 E HA -0.319 4.030 4.350 -0.001 0.000 0.212 472 E C 2.067 178.684 176.600 0.028 0.000 1.039 472 E CA 1.742 58.158 56.400 0.026 0.000 0.860 472 E CB -0.189 29.527 29.700 0.027 0.000 0.776 472 E HN 0.396 nan 8.360 nan 0.000 0.467 473 A N 0.430 123.274 122.820 0.039 0.000 1.896 473 A HA -0.274 4.045 4.320 -0.001 0.000 0.220 473 A C 2.477 180.080 177.584 0.031 0.000 1.206 473 A CA 2.274 54.334 52.037 0.039 0.000 0.647 473 A CB -1.192 17.841 19.000 0.055 0.000 0.828 473 A HN 0.272 nan 8.150 nan 0.000 0.455 474 V N -0.475 119.455 119.914 0.026 0.000 2.250 474 V HA -0.396 3.723 4.120 -0.001 0.000 0.250 474 V C 2.555 178.659 176.094 0.016 0.000 1.060 474 V CA 2.887 65.198 62.300 0.018 0.000 1.030 474 V CB -0.780 31.047 31.823 0.007 0.000 0.643 474 V HN 0.774 nan 8.190 nan 0.000 0.445 475 M N 0.767 120.375 119.600 0.013 0.000 2.399 475 M HA -0.261 4.218 4.480 -0.001 0.000 0.263 475 M C 1.938 178.243 176.300 0.008 0.000 1.067 475 M CA 2.730 58.035 55.300 0.008 0.000 1.084 475 M CB -0.760 31.844 32.600 0.007 0.000 1.252 475 M HN 0.385 nan 8.290 nan 0.000 0.454 476 N N -0.107 118.599 118.700 0.009 0.000 2.106 476 N HA -0.243 4.496 4.740 -0.001 0.000 0.200 476 N C 1.609 177.129 175.510 0.015 0.000 1.014 476 N CA 2.076 55.132 53.050 0.009 0.000 0.891 476 N CB -1.177 37.318 38.487 0.013 0.000 1.069 476 N HN 0.343 nan 8.380 nan 0.000 0.490 477 V N 0.374 120.304 119.914 0.027 0.000 2.688 477 V HA -0.206 3.913 4.120 -0.001 0.000 0.256 477 V C 1.896 178.012 176.094 0.038 0.000 1.084 477 V CA 1.636 63.961 62.300 0.042 0.000 1.103 477 V CB -0.450 31.403 31.823 0.051 0.000 0.688 477 V HN 0.357 nan 8.190 nan 0.000 0.480 478 S N -0.048 115.663 115.700 0.019 0.000 2.345 478 S HA -0.089 4.380 4.470 -0.001 0.000 0.219 478 S C 2.238 176.833 174.600 -0.008 0.000 1.031 478 S CA 1.065 59.271 58.200 0.009 0.000 0.984 478 S CB -0.607 62.596 63.200 0.004 0.000 0.874 478 S HN 0.699 nan 8.310 nan 0.000 0.451 479 A N 2.343 125.152 122.820 -0.017 0.000 1.887 479 A HA -0.295 4.024 4.320 -0.001 0.000 0.225 479 A C 2.231 179.769 177.584 -0.076 0.000 1.464 479 A CA 2.513 54.525 52.037 -0.041 0.000 0.717 479 A CB -1.227 17.752 19.000 -0.034 0.000 0.848 479 A HN 0.676 nan 8.150 nan 0.000 0.477 480 I N -2.128 118.409 120.570 -0.054 0.000 2.406 480 I HA -0.051 4.118 4.170 -0.001 0.000 0.249 480 I C 2.149 178.254 176.117 -0.020 0.000 1.122 480 I CA 1.473 62.716 61.300 -0.095 0.000 1.431 480 I CB -0.265 37.760 38.000 0.042 0.000 1.087 480 I HN 0.357 nan 8.210 nan 0.000 0.424 481 I N 0.815 121.422 120.570 0.063 0.000 2.127 481 I HA -0.280 3.889 4.170 -0.001 0.000 0.241 481 I C 2.488 178.591 176.117 -0.024 0.000 1.075 481 I CA 1.564 62.894 61.300 0.049 0.000 1.334 481 I CB -0.365 37.665 38.000 0.050 0.000 1.040 481 I HN 0.173 nan 8.210 nan 0.000 0.405 482 K N 0.920 121.297 120.400 -0.038 0.000 2.001 482 K HA -0.242 4.077 4.320 -0.001 0.000 0.214 482 K C 1.962 178.528 176.600 -0.057 0.000 1.050 482 K CA 1.498 57.761 56.287 -0.041 0.000 0.934 482 K CB -0.505 31.973 32.500 -0.036 0.000 0.718 482 K HN 0.089 nan 8.250 nan 0.000 0.443 483 K N -0.803 119.529 120.400 -0.114 0.000 2.117 483 K HA -0.280 4.039 4.320 -0.001 0.000 0.215 483 K C 1.881 178.468 176.600 -0.022 0.000 1.053 483 K CA 2.086 58.276 56.287 -0.162 0.000 0.935 483 K CB -0.175 32.073 32.500 -0.420 0.000 0.719 483 K HN 0.145 nan 8.250 nan 0.000 0.460 484 Y N -0.663 119.606 120.300 -0.052 0.000 2.284 484 Y HA -0.034 4.515 4.550 -0.002 0.000 0.293 484 Y C 2.803 178.560 175.900 -0.239 0.000 1.140 484 Y CA 1.389 59.393 58.100 -0.160 0.000 1.153 484 Y CB -0.979 37.312 38.460 -0.282 0.000 1.114 484 Y HN 0.293 nan 8.280 nan 0.000 0.521 485 T N -2.652 111.849 114.554 -0.089 0.000 3.014 485 T HA 0.248 4.597 4.350 -0.001 0.000 0.263 485 T C 1.943 176.611 174.700 -0.054 0.000 1.078 485 T CA 1.512 63.540 62.100 -0.120 0.000 1.135 485 T CB -0.265 68.516 68.868 -0.145 0.000 0.895 485 T HN 0.529 nan 8.240 nan 0.000 0.480 486 G N 1.699 110.481 108.800 -0.031 0.000 2.383 486 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.229 486 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.229 486 G C 0.330 175.217 174.900 -0.021 0.000 1.089 486 G CA 0.366 45.454 45.100 -0.021 0.000 0.640 486 G HN 0.943 nan 8.290 nan 0.000 0.510 487 R N 2.048 122.534 120.500 -0.024 0.000 2.566 487 R HA 0.362 4.701 4.340 -0.001 0.000 0.273 487 R C -0.461 175.832 176.300 -0.013 0.000 0.981 487 R CA 0.986 57.076 56.100 -0.017 0.000 1.091 487 R CB 0.268 30.558 30.300 -0.017 0.000 0.924 487 R HN 0.336 nan 8.270 nan 0.000 0.411 488 D N 3.135 123.530 120.400 -0.008 0.000 2.481 488 D HA 0.328 4.967 4.640 -0.001 0.000 0.244 488 D C -0.894 175.405 176.300 -0.001 0.000 1.057 488 D CA -0.674 53.322 54.000 -0.006 0.000 0.848 488 D CB 1.074 41.869 40.800 -0.007 0.000 1.388 488 D HN 0.436 nan 8.370 nan 0.000 0.475 489 I N 2.975 123.546 120.570 0.001 0.000 2.944 489 I HA 0.048 4.217 4.170 -0.001 0.000 0.330 489 I C 1.257 177.376 176.117 0.004 0.000 1.482 489 I CA 0.032 61.334 61.300 0.005 0.000 0.880 489 I CB -0.009 37.997 38.000 0.009 0.000 1.728 489 I HN 0.425 nan 8.210 nan 0.000 0.561 490 S N -0.508 115.193 115.700 0.001 0.000 2.527 490 S HA 0.054 4.523 4.470 -0.001 0.000 0.222 490 S C 1.427 176.028 174.600 0.002 0.000 0.985 490 S CA 0.768 58.968 58.200 0.000 0.000 0.921 490 S CB -0.209 62.990 63.200 -0.002 0.000 0.772 490 S HN 0.544 nan 8.310 nan 0.000 0.529 491 N N 0.208 118.911 118.700 0.004 0.000 2.409 491 N HA 0.127 4.866 4.740 -0.001 0.000 0.174 491 N C -0.004 175.512 175.510 0.010 0.000 1.037 491 N CA 0.295 53.349 53.050 0.006 0.000 0.898 491 N CB 0.037 38.527 38.487 0.005 0.000 1.010 491 N HN 0.389 nan 8.380 nan 0.000 0.445 492 M N 1.484 121.091 119.600 0.012 0.000 2.242 492 M HA 0.106 4.586 4.480 -0.001 0.000 0.344 492 M C -0.551 175.762 176.300 0.022 0.000 1.140 492 M CA 0.120 55.432 55.300 0.020 0.000 1.160 492 M CB 0.237 32.851 32.600 0.022 0.000 1.491 492 M HN -0.126 nan 8.290 nan 0.000 0.459 493 D N 2.475 122.898 120.400 0.037 0.000 2.339 493 D HA 0.281 4.921 4.640 -0.001 0.000 0.241 493 D C -0.484 175.861 176.300 0.075 0.000 1.183 493 D CA -0.080 53.948 54.000 0.046 0.000 0.859 493 D CB 0.857 41.708 40.800 0.083 0.000 1.067 493 D HN 0.188 nan 8.370 nan 0.000 0.484 494 V N 4.113 124.033 119.914 0.009 0.000 2.432 494 V HA 0.101 4.220 4.120 -0.001 0.000 0.275 494 V C 0.406 176.445 176.094 -0.092 0.000 1.043 494 V CA -0.452 61.853 62.300 0.009 0.000 0.925 494 V CB 1.111 32.928 31.823 -0.010 0.000 0.985 494 V HN 0.476 nan 8.190 nan 0.000 0.466 495 H N 5.336 124.390 119.070 -0.027 0.000 2.459 495 H HA 0.519 5.074 4.556 -0.002 0.000 0.332 495 H C -0.827 174.459 175.328 -0.069 0.000 1.094 495 H CA -0.466 55.558 56.048 -0.040 0.000 1.224 495 H CB 1.929 31.672 29.762 -0.032 0.000 1.449 495 H HN 0.389 nan 8.280 nan 0.000 0.484 496 I N 3.470 124.001 120.570 -0.065 0.000 2.439 496 I HA 0.195 4.364 4.170 -0.001 0.000 0.283 496 I C -0.058 175.886 176.117 -0.287 0.000 1.023 496 I CA -0.395 60.810 61.300 -0.159 0.000 1.100 496 I CB 1.877 39.753 38.000 -0.206 0.000 1.238 496 I HN 0.427 nan 8.210 nan 0.000 0.445 497 Q N 5.127 124.753 119.800 -0.290 0.000 2.312 497 Q HA 0.547 4.886 4.340 -0.001 0.000 0.263 497 Q C -1.613 174.135 176.000 -0.419 0.000 0.995 497 Q CA -0.716 54.923 55.803 -0.273 0.000 0.853 497 Q CB 2.198 30.897 28.738 -0.065 0.000 1.300 497 Q HN 0.418 nan 8.270 nan 0.000 0.448 498 F N 2.551 122.545 119.950 0.073 0.000 2.390 498 F HA 0.277 4.803 4.527 -0.001 0.000 0.361 498 F C 0.005 175.865 175.800 0.101 0.000 1.124 498 F CA -0.718 57.337 58.000 0.092 0.000 1.149 498 F CB 0.895 39.956 39.000 0.102 0.000 1.160 498 F HN 0.155 nan 8.300 nan 0.000 0.501 499 V N 3.807 123.881 119.914 0.265 0.000 2.455 499 V HA 0.760 4.879 4.120 -0.001 0.000 0.273 499 V C 0.520 176.757 176.094 0.238 0.000 1.045 499 V CA 0.088 62.505 62.300 0.195 0.000 0.976 499 V CB 0.440 32.356 31.823 0.156 0.000 0.993 499 V HN 1.049 nan 8.190 nan 0.000 0.475 500 G N 3.905 112.759 108.800 0.090 0.000 2.347 500 G HA2 0.281 4.240 3.960 -0.001 0.000 0.477 500 G HA3 0.281 4.240 3.960 -0.001 0.000 0.477 500 G C -0.121 174.565 174.900 -0.357 0.000 1.349 500 G CA 0.113 45.120 45.100 -0.154 0.000 1.000 500 G HN 1.118 nan 8.290 nan 0.000 0.605 501 T N -2.874 111.028 114.554 -1.087 0.000 3.252 501 T HA 0.375 4.724 4.350 -0.001 0.000 0.295 501 T C 0.034 174.465 174.700 -0.449 0.000 0.897 501 T CA 0.684 62.425 62.100 -0.597 0.000 0.905 501 T CB -0.144 68.472 68.868 -0.420 0.000 1.202 501 T HN 1.477 nan 8.240 nan 0.000 0.592 502 Y N 1.618 121.905 120.300 -0.022 0.000 2.352 502 Y HA 0.863 5.412 4.550 -0.002 0.000 0.326 502 Y C 0.203 176.080 175.900 -0.038 0.000 1.166 502 Y CA -2.228 55.853 58.100 -0.032 0.000 1.182 502 Y CB 0.425 38.861 38.460 -0.040 0.000 1.216 502 Y HN 0.075 nan 8.280 nan 0.000 0.474 503 E N -0.209 120.085 120.200 0.158 0.000 2.249 503 E HA 0.520 4.869 4.350 -0.001 0.000 0.263 503 E C 0.537 177.165 176.600 0.047 0.000 0.950 503 E CA -0.493 55.949 56.400 0.070 0.000 0.827 503 E CB 1.575 31.297 29.700 0.037 0.000 1.220 503 E HN 0.903 nan 8.360 nan 0.000 0.411 504 G N 0.428 109.234 108.800 0.009 0.000 2.220 504 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.269 504 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.269 504 G C 0.531 175.403 174.900 -0.046 0.000 0.977 504 G CA 0.294 45.384 45.100 -0.016 0.000 0.634 504 G HN 0.782 nan 8.290 nan 0.000 0.539 505 V N -1.531 118.354 119.914 -0.049 0.000 3.035 505 V HA 0.260 4.380 4.120 -0.001 0.000 0.279 505 V C 0.261 176.285 176.094 -0.117 0.000 1.460 505 V CA 1.494 63.726 62.300 -0.113 0.000 1.463 505 V CB 0.516 32.288 31.823 -0.085 0.000 0.834 505 V HN 0.792 nan 8.190 nan 0.000 0.478 506 E N 4.096 124.217 120.200 -0.132 0.000 2.580 506 E HA 0.600 4.949 4.350 -0.001 0.000 0.248 506 E C 0.080 176.623 176.600 -0.096 0.000 1.018 506 E CA 0.420 56.760 56.400 -0.100 0.000 0.775 506 E CB 0.888 30.540 29.700 -0.080 0.000 1.378 506 E HN 1.136 nan 8.360 nan 0.000 0.401 507 G N 2.487 111.230 108.800 -0.095 0.000 2.437 507 G HA2 0.349 4.308 3.960 -0.001 0.000 0.319 507 G HA3 0.349 4.308 3.960 -0.001 0.000 0.319 507 G C -0.458 174.415 174.900 -0.044 0.000 1.158 507 G CA -0.720 44.329 45.100 -0.084 0.000 0.899 507 G HN 0.451 nan 8.290 nan 0.000 0.502 508 D N 0.513 120.897 120.400 -0.026 0.000 2.341 508 D HA 0.229 4.868 4.640 -0.001 0.000 0.245 508 D C 1.089 177.389 176.300 0.000 0.000 1.106 508 D CA 0.128 54.120 54.000 -0.013 0.000 0.905 508 D CB 1.383 42.179 40.800 -0.007 0.000 1.202 508 D HN 0.430 nan 8.370 nan 0.000 0.426 509 S N -0.079 115.621 115.700 0.000 0.000 2.576 509 S HA 0.286 4.756 4.470 -0.001 0.000 0.272 509 S C 0.796 175.406 174.600 0.017 0.000 1.352 509 S CA -0.330 57.875 58.200 0.008 0.000 1.021 509 S CB 0.726 63.929 63.200 0.004 0.000 0.887 509 S HN 0.746 nan 8.310 nan 0.000 0.542 510 A N 0.613 123.446 122.820 0.023 0.000 2.311 510 A HA -0.094 4.225 4.320 -0.001 0.000 0.284 510 A C 0.762 178.366 177.584 0.032 0.000 1.409 510 A CA 0.801 52.855 52.037 0.027 0.000 0.764 510 A CB -2.213 16.798 19.000 0.019 0.000 1.095 510 A HN 1.681 nan 8.150 nan 0.000 0.369 511 S N -0.655 115.072 115.700 0.046 0.000 2.564 511 S HA 0.463 4.932 4.470 -0.001 0.000 0.278 511 S C 1.365 175.995 174.600 0.050 0.000 1.333 511 S CA -0.102 58.127 58.200 0.047 0.000 1.048 511 S CB 0.225 63.465 63.200 0.066 0.000 0.900 511 S HN 1.209 nan 8.310 nan 0.000 0.505 512 I N 2.448 123.041 120.570 0.039 0.000 2.628 512 I HA 0.076 4.245 4.170 -0.001 0.000 0.255 512 I C 2.134 178.276 176.117 0.042 0.000 1.119 512 I CA 0.351 61.672 61.300 0.034 0.000 1.448 512 I CB -1.177 36.835 38.000 0.020 0.000 1.133 512 I HN 0.600 nan 8.210 nan 0.000 0.438 513 S N 2.755 118.483 115.700 0.047 0.000 2.420 513 S HA -0.305 4.164 4.470 -0.001 0.000 0.278 513 S C 1.960 176.595 174.600 0.059 0.000 1.111 513 S CA 2.687 60.922 58.200 0.058 0.000 1.315 513 S CB -1.111 62.136 63.200 0.078 0.000 1.226 513 S HN 0.525 nan 8.310 nan 0.000 0.444 514 I N 2.063 122.677 120.570 0.073 0.000 2.208 514 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 514 I C 2.808 178.949 176.117 0.040 0.000 1.097 514 I CA 1.263 62.594 61.300 0.052 0.000 1.363 514 I CB -0.859 37.185 38.000 0.073 0.000 1.051 514 I HN 0.370 nan 8.210 nan 0.000 0.413 515 A N 0.666 123.513 122.820 0.045 0.000 1.908 515 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 515 A C 2.384 179.997 177.584 0.048 0.000 1.181 515 A CA 2.582 54.645 52.037 0.044 0.000 0.627 515 A CB -1.056 17.968 19.000 0.040 0.000 0.818 515 A HN 0.410 nan 8.150 nan 0.000 0.445 516 T N -0.161 114.420 114.554 0.046 0.000 2.942 516 T HA 0.149 4.499 4.350 -0.001 0.000 0.265 516 T C 2.150 176.880 174.700 0.050 0.000 1.062 516 T CA 1.100 63.231 62.100 0.051 0.000 1.139 516 T CB -0.273 68.622 68.868 0.046 0.000 0.883 516 T HN 0.575 nan 8.240 nan 0.000 0.468 517 A N 0.744 123.588 122.820 0.040 0.000 1.969 517 A HA 0.015 4.334 4.320 -0.001 0.000 0.218 517 A C 2.509 180.113 177.584 0.032 0.000 1.169 517 A CA 0.969 53.025 52.037 0.032 0.000 0.635 517 A CB -0.831 18.177 19.000 0.015 0.000 0.810 517 A HN 0.344 nan 8.150 nan 0.000 0.445 518 V N -0.127 119.807 119.914 0.034 0.000 2.283 518 V HA -0.184 3.935 4.120 -0.001 0.000 0.243 518 V C 2.387 178.511 176.094 0.050 0.000 1.039 518 V CA 1.857 64.178 62.300 0.035 0.000 1.016 518 V CB -0.416 31.426 31.823 0.030 0.000 0.650 518 V HN 0.584 nan 8.190 nan 0.000 0.449 519 I N -0.331 120.279 120.570 0.066 0.000 2.264 519 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 519 I C 2.707 178.871 176.117 0.079 0.000 1.111 519 I CA 1.758 63.113 61.300 0.091 0.000 1.382 519 I CB -0.358 37.718 38.000 0.126 0.000 1.060 519 I HN 0.320 nan 8.210 nan 0.000 0.418 520 S N 0.414 116.155 115.700 0.068 0.000 2.359 520 S HA -0.255 4.214 4.470 -0.001 0.000 0.224 520 S C 2.240 176.869 174.600 0.047 0.000 1.035 520 S CA 1.605 59.841 58.200 0.060 0.000 1.018 520 S CB -0.294 62.940 63.200 0.057 0.000 0.876 520 S HN 0.490 nan 8.310 nan 0.000 0.448 521 A N 2.335 125.180 122.820 0.041 0.000 1.849 521 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 521 A C 2.153 179.755 177.584 0.030 0.000 1.202 521 A CA 1.845 53.901 52.037 0.032 0.000 0.629 521 A CB -1.002 18.016 19.000 0.030 0.000 0.834 521 A HN 0.561 nan 8.150 nan 0.000 0.447 522 I N 0.178 120.768 120.570 0.034 0.000 2.076 522 I HA -0.190 3.979 4.170 -0.001 0.000 0.237 522 I C 2.171 178.305 176.117 0.027 0.000 1.059 522 I CA 1.625 62.943 61.300 0.030 0.000 1.317 522 I CB -1.565 36.456 38.000 0.035 0.000 1.037 522 I HN 0.425 nan 8.210 nan 0.000 0.398 523 E N 0.608 120.830 120.200 0.036 0.000 2.516 523 E HA 0.014 4.363 4.350 -0.001 0.000 0.199 523 E C 1.280 177.895 176.600 0.025 0.000 1.069 523 E CA 0.738 57.156 56.400 0.030 0.000 0.876 523 E CB -0.210 29.515 29.700 0.041 0.000 0.843 523 E HN 0.643 nan 8.360 nan 0.000 0.530 524 G N 1.898 110.714 108.800 0.027 0.000 2.225 524 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.264 524 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.264 524 G C 0.057 174.971 174.900 0.024 0.000 1.060 524 G CA 0.135 45.248 45.100 0.021 0.000 0.833 524 G HN 0.266 nan 8.290 nan 0.000 0.498 525 I N 0.651 121.243 120.570 0.035 0.000 2.418 525 I HA 0.293 4.462 4.170 -0.001 0.000 0.287 525 I C -2.196 173.957 176.117 0.061 0.000 1.008 525 I CA -2.670 58.654 61.300 0.040 0.000 1.104 525 I CB 2.394 40.421 38.000 0.046 0.000 1.264 525 I HN -0.142 nan 8.210 nan 0.000 0.438 526 P HA 0.029 nan 4.420 nan 0.000 0.266 526 P C -0.889 176.528 177.300 0.196 0.000 1.195 526 P CA -0.058 63.112 63.100 0.117 0.000 0.768 526 P CB 0.502 32.265 31.700 0.105 0.000 0.838 527 V N 2.115 122.147 119.914 0.197 0.000 2.417 527 V HA 0.170 4.289 4.120 -0.001 0.000 0.291 527 V C 0.619 176.739 176.094 0.043 0.000 1.024 527 V CA -0.638 61.756 62.300 0.157 0.000 0.861 527 V CB 1.311 33.174 31.823 0.066 0.000 0.985 527 V HN 0.417 nan 8.190 nan 0.000 0.436 528 D N 4.316 124.641 120.400 -0.124 0.000 2.641 528 D HA -0.067 4.572 4.640 -0.001 0.000 0.241 528 D C 1.662 177.780 176.300 -0.302 0.000 1.182 528 D CA 0.325 53.970 54.000 -0.592 0.000 1.329 528 D CB 0.395 40.923 40.800 -0.453 0.000 1.139 528 D HN 0.507 nan 8.370 nan 0.000 0.492 529 Q N 0.657 120.300 119.800 -0.262 0.000 2.378 529 Q HA -0.288 4.051 4.340 -0.001 0.000 0.218 529 Q C 1.713 177.587 176.000 -0.210 0.000 1.007 529 Q CA 1.740 57.420 55.803 -0.205 0.000 0.955 529 Q CB -0.960 27.660 28.738 -0.196 0.000 0.952 529 Q HN 0.606 nan 8.270 nan 0.000 0.423 530 S N -1.471 114.086 115.700 -0.238 0.000 2.650 530 S HA 0.226 4.695 4.470 -0.001 0.000 0.219 530 S C 0.520 175.051 174.600 -0.115 0.000 0.960 530 S CA -0.382 57.714 58.200 -0.173 0.000 0.925 530 S CB 0.295 63.393 63.200 -0.169 0.000 0.775 530 S HN 0.024 nan 8.310 nan 0.000 0.525 531 V N 0.904 120.757 119.914 -0.101 0.000 2.789 531 V HA 0.858 4.977 4.120 -0.001 0.000 0.311 531 V C 0.062 176.138 176.094 -0.030 0.000 1.073 531 V CA -0.389 61.878 62.300 -0.054 0.000 0.921 531 V CB 1.569 33.368 31.823 -0.039 0.000 1.009 531 V HN 0.523 nan 8.190 nan 0.000 0.426 532 A N 5.015 127.827 122.820 -0.014 0.000 2.437 532 A HA 1.112 5.431 4.320 -0.001 0.000 0.288 532 A C -0.753 176.831 177.584 -0.001 0.000 1.201 532 A CA -0.701 51.339 52.037 0.005 0.000 0.795 532 A CB 2.225 21.239 19.000 0.023 0.000 1.359 532 A HN 1.265 nan 8.150 nan 0.000 0.435 533 M N -0.895 118.710 119.600 0.009 0.000 2.523 533 M HA 0.630 5.109 4.480 -0.001 0.000 0.287 533 M C -0.973 175.330 176.300 0.006 0.000 1.160 533 M CA -0.285 55.016 55.300 0.002 0.000 0.902 533 M CB 1.532 34.135 32.600 0.005 0.000 1.752 533 M HN 0.712 nan 8.290 nan 0.000 0.504 534 T N 0.271 114.822 114.554 -0.004 0.000 2.926 534 T HA 1.007 5.357 4.350 -0.001 0.000 0.289 534 T C -0.568 174.129 174.700 -0.005 0.000 1.054 534 T CA 0.261 62.358 62.100 -0.004 0.000 1.015 534 T CB 2.020 70.879 68.868 -0.014 0.000 1.167 534 T HN 1.612 nan 8.240 nan 0.000 0.526 535 G N 1.149 109.947 108.800 -0.003 0.000 2.282 535 G HA2 0.355 4.314 3.960 -0.001 0.000 0.274 535 G HA3 0.355 4.314 3.960 -0.001 0.000 0.274 535 G C -1.162 173.741 174.900 0.004 0.000 1.718 535 G CA -0.657 44.442 45.100 -0.002 0.000 0.927 535 G HN 0.707 nan 8.290 nan 0.000 0.733 536 S N 0.253 115.954 115.700 0.001 0.000 2.429 536 S HA 0.553 5.022 4.470 -0.001 0.000 0.302 536 S C 0.027 174.630 174.600 0.006 0.000 1.115 536 S CA -0.504 57.699 58.200 0.005 0.000 1.095 536 S CB 1.238 64.438 63.200 0.001 0.000 0.987 536 S HN 0.823 nan 8.310 nan 0.000 0.474 537 L N 5.079 126.308 121.223 0.010 0.000 2.265 537 L HA 0.476 4.815 4.340 -0.001 0.000 0.288 537 L C 0.461 177.336 176.870 0.009 0.000 1.058 537 L CA 0.123 54.968 54.840 0.009 0.000 0.809 537 L CB 0.895 42.963 42.059 0.014 0.000 1.179 537 L HN 0.678 nan 8.230 nan 0.000 0.429 538 S N 3.316 119.020 115.700 0.007 0.000 2.669 538 S HA 0.200 4.669 4.470 -0.001 0.000 0.270 538 S C 1.170 175.774 174.600 0.006 0.000 1.225 538 S CA -0.101 58.102 58.200 0.006 0.000 0.991 538 S CB 1.373 64.576 63.200 0.006 0.000 0.987 538 S HN 0.762 nan 8.310 nan 0.000 0.552 539 V N 0.688 120.603 119.914 0.002 0.000 2.568 539 V HA -0.062 4.057 4.120 -0.001 0.000 0.253 539 V C 1.778 177.868 176.094 -0.007 0.000 1.072 539 V CA 1.915 64.212 62.300 -0.004 0.000 1.084 539 V CB -1.033 30.784 31.823 -0.010 0.000 0.676 539 V HN 0.841 nan 8.190 nan 0.000 0.469 540 K N 1.096 121.499 120.400 0.004 0.000 2.525 540 K HA 0.271 4.590 4.320 -0.001 0.000 0.192 540 K C 1.292 177.913 176.600 0.034 0.000 1.029 540 K CA 0.568 56.866 56.287 0.019 0.000 1.029 540 K CB -0.851 31.667 32.500 0.029 0.000 0.814 540 K HN 0.847 nan 8.250 nan 0.000 0.503 541 G N 1.250 110.063 108.800 0.020 0.000 2.221 541 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.265 541 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.265 541 G C -0.518 174.387 174.900 0.008 0.000 1.041 541 G CA 0.251 45.362 45.100 0.019 0.000 0.807 541 G HN 0.430 nan 8.290 nan 0.000 0.502 542 E N -1.038 119.167 120.200 0.010 0.000 2.392 542 E HA 0.423 4.773 4.350 -0.001 0.000 0.259 542 E C 0.403 177.002 176.600 -0.001 0.000 1.108 542 E CA -0.410 55.992 56.400 0.004 0.000 0.916 542 E CB 1.326 31.030 29.700 0.007 0.000 0.989 542 E HN 0.157 nan 8.360 nan 0.000 0.432 543 V N 3.756 123.668 119.914 -0.004 0.000 2.270 543 V HA 0.147 4.266 4.120 -0.001 0.000 0.263 543 V C 0.032 176.123 176.094 -0.004 0.000 1.066 543 V CA -0.449 61.848 62.300 -0.005 0.000 0.857 543 V CB -0.595 31.223 31.823 -0.008 0.000 1.099 543 V HN 0.471 nan 8.190 nan 0.000 0.476 544 L N 7.205 128.427 121.223 -0.002 0.000 2.506 544 L HA 0.223 4.562 4.340 -0.001 0.000 0.281 544 L C -1.601 175.265 176.870 -0.006 0.000 1.228 544 L CA -1.148 53.690 54.840 -0.003 0.000 0.850 544 L CB 0.146 42.204 42.059 -0.002 0.000 1.110 544 L HN 0.346 nan 8.230 nan 0.000 0.496 545 P HA 0.254 nan 4.420 nan 0.000 0.275 545 P C -1.027 176.266 177.300 -0.011 0.000 1.266 545 P CA -0.250 62.844 63.100 -0.011 0.000 0.793 545 P CB 1.453 33.146 31.700 -0.011 0.000 1.074 546 V N -4.458 115.447 119.914 -0.015 0.000 3.147 546 V HA 0.814 4.933 4.120 -0.001 0.000 0.306 546 V C 0.097 176.179 176.094 -0.020 0.000 1.209 546 V CA -0.940 61.350 62.300 -0.016 0.000 1.023 546 V CB 1.199 33.012 31.823 -0.017 0.000 1.059 546 V HN 0.734 nan 8.190 nan 0.000 0.435 547 G N 0.102 108.889 108.800 -0.022 0.000 2.606 547 G HA2 0.553 4.512 3.960 -0.001 0.000 0.252 547 G HA3 0.553 4.512 3.960 -0.001 0.000 0.252 547 G C 1.033 175.914 174.900 -0.031 0.000 1.206 547 G CA 0.095 45.180 45.100 -0.025 0.000 0.861 547 G HN 2.618 nan 8.290 nan 0.000 0.561 548 G N -1.361 107.419 108.800 -0.033 0.000 2.160 548 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.244 548 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.244 548 G C 1.096 175.972 174.900 -0.040 0.000 1.022 548 G CA 0.559 45.636 45.100 -0.039 0.000 0.741 548 G HN 1.052 nan 8.290 nan 0.000 0.508 549 V N 0.238 120.131 119.914 -0.035 0.000 2.282 549 V HA -0.265 3.854 4.120 -0.001 0.000 0.249 549 V C 2.993 179.063 176.094 -0.040 0.000 1.057 549 V CA 3.144 65.424 62.300 -0.034 0.000 1.032 549 V CB -1.103 30.703 31.823 -0.029 0.000 0.645 549 V HN 0.580 nan 8.190 nan 0.000 0.447 550 T N -0.422 114.104 114.554 -0.046 0.000 2.643 550 T HA -0.241 4.108 4.350 -0.001 0.000 0.264 550 T C 1.941 176.597 174.700 -0.074 0.000 1.045 550 T CA 1.730 63.793 62.100 -0.062 0.000 1.155 550 T CB -0.377 68.450 68.868 -0.068 0.000 0.863 550 T HN 0.477 nan 8.240 nan 0.000 0.420 551 Q N 1.509 121.267 119.800 -0.070 0.000 2.173 551 Q HA -0.088 4.251 4.340 -0.001 0.000 0.208 551 Q C 2.160 178.124 176.000 -0.061 0.000 0.989 551 Q CA 1.478 57.237 55.803 -0.072 0.000 0.872 551 Q CB -0.391 28.308 28.738 -0.065 0.000 0.909 551 Q HN 0.504 nan 8.270 nan 0.000 0.420 552 K N 0.196 120.565 120.400 -0.051 0.000 2.026 552 K HA -0.070 4.249 4.320 -0.001 0.000 0.208 552 K C 2.107 178.693 176.600 -0.024 0.000 1.048 552 K CA 1.328 57.592 56.287 -0.040 0.000 0.929 552 K CB -0.321 32.157 32.500 -0.036 0.000 0.713 552 K HN 0.189 nan 8.250 nan 0.000 0.439 553 I N 1.753 122.307 120.570 -0.027 0.000 2.315 553 I HA -0.298 3.871 4.170 -0.001 0.000 0.251 553 I C 2.178 178.296 176.117 0.002 0.000 1.125 553 I CA 1.357 62.650 61.300 -0.012 0.000 1.392 553 I CB -0.357 37.632 38.000 -0.018 0.000 1.065 553 I HN 0.268 nan 8.210 nan 0.000 0.424 554 E N 0.933 121.113 120.200 -0.033 0.000 2.072 554 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 554 E C 2.302 178.923 176.600 0.035 0.000 0.985 554 E CA 1.418 57.809 56.400 -0.015 0.000 0.801 554 E CB -0.121 29.503 29.700 -0.127 0.000 0.750 554 E HN 0.530 nan 8.360 nan 0.000 0.452 555 A N 1.391 124.218 122.820 0.011 0.000 2.021 555 A HA 0.180 4.500 4.320 -0.001 0.000 0.216 555 A C 2.346 179.962 177.584 0.053 0.000 1.163 555 A CA 1.008 53.056 52.037 0.017 0.000 0.676 555 A CB -0.204 18.785 19.000 -0.018 0.000 0.818 555 A HN 0.233 nan 8.150 nan 0.000 0.453 556 A N 0.035 122.887 122.820 0.053 0.000 2.019 556 A HA -0.027 4.292 4.320 -0.001 0.000 0.219 556 A C 1.991 179.623 177.584 0.079 0.000 1.164 556 A CA 1.438 53.519 52.037 0.072 0.000 0.644 556 A CB -0.480 18.546 19.000 0.045 0.000 0.805 556 A HN 0.500 nan 8.150 nan 0.000 0.449 557 I N -1.566 119.056 120.570 0.086 0.000 2.206 557 I HA -0.193 3.976 4.170 -0.001 0.000 0.239 557 I C 2.579 178.749 176.117 0.088 0.000 1.078 557 I CA 1.177 62.535 61.300 0.097 0.000 1.367 557 I CB -0.377 37.719 38.000 0.161 0.000 1.078 557 I HN 0.205 nan 8.210 nan 0.000 0.413 558 Q N 0.808 120.663 119.800 0.091 0.000 2.268 558 Q HA -0.176 4.163 4.340 -0.001 0.000 0.210 558 Q C 1.900 177.952 176.000 0.087 0.000 0.988 558 Q CA 1.829 57.675 55.803 0.073 0.000 0.883 558 Q CB -0.327 28.442 28.738 0.052 0.000 0.911 558 Q HN 0.568 nan 8.270 nan 0.000 0.430 559 A N -0.526 122.370 122.820 0.127 0.000 2.259 559 A HA 0.334 4.653 4.320 -0.001 0.000 0.208 559 A C 1.215 178.932 177.584 0.220 0.000 1.201 559 A CA 0.468 52.659 52.037 0.258 0.000 0.824 559 A CB -0.807 18.424 19.000 0.384 0.000 0.838 559 A HN 0.372 nan 8.150 nan 0.000 0.485 560 G N -0.066 108.806 108.800 0.120 0.000 2.396 560 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.288 560 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.288 560 G C -0.038 174.889 174.900 0.044 0.000 0.926 560 G CA 0.666 45.807 45.100 0.069 0.000 1.211 560 G HN 0.483 nan 8.290 nan 0.000 0.496 561 L N -1.129 120.121 121.223 0.045 0.000 2.379 561 L HA 0.437 4.776 4.340 -0.001 0.000 0.269 561 L C 1.680 178.549 176.870 -0.001 0.000 1.084 561 L CA -0.763 54.081 54.840 0.007 0.000 0.802 561 L CB 1.172 43.242 42.059 0.018 0.000 1.175 561 L HN 0.150 nan 8.230 nan 0.000 0.448 562 K N 0.795 121.183 120.400 -0.021 0.000 2.262 562 K HA 0.116 4.435 4.320 -0.001 0.000 0.200 562 K C -0.110 176.481 176.600 -0.014 0.000 1.049 562 K CA 0.715 56.993 56.287 -0.015 0.000 0.979 562 K CB 0.293 32.782 32.500 -0.019 0.000 0.773 562 K HN 0.362 nan 8.250 nan 0.000 0.474 563 K N 0.528 120.914 120.400 -0.022 0.000 2.464 563 K HA 0.333 4.653 4.320 -0.001 0.000 0.253 563 K C -1.766 174.815 176.600 -0.031 0.000 0.933 563 K CA -0.473 55.797 56.287 -0.027 0.000 0.801 563 K CB 3.239 35.722 32.500 -0.028 0.000 1.271 563 K HN -0.228 nan 8.250 nan 0.000 0.430 564 V N 5.278 125.168 119.914 -0.039 0.000 2.409 564 V HA 0.444 4.563 4.120 -0.001 0.000 0.290 564 V C -1.087 174.970 176.094 -0.061 0.000 1.017 564 V CA -0.812 61.467 62.300 -0.035 0.000 0.841 564 V CB 0.867 32.681 31.823 -0.016 0.000 1.003 564 V HN 0.603 nan 8.190 nan 0.000 0.426 565 I N 7.837 128.368 120.570 -0.065 0.000 2.474 565 I HA 0.434 4.603 4.170 -0.001 0.000 0.287 565 I C 0.293 176.380 176.117 -0.051 0.000 1.048 565 I CA 0.064 61.313 61.300 -0.084 0.000 1.383 565 I CB 0.954 38.914 38.000 -0.066 0.000 1.412 565 I HN 0.616 nan 8.210 nan 0.000 0.531 566 I N 3.710 124.249 120.570 -0.052 0.000 2.934 566 I HA 0.618 4.787 4.170 -0.001 0.000 0.306 566 I C -2.881 173.217 176.117 -0.031 0.000 1.110 566 I CA -2.708 58.571 61.300 -0.035 0.000 1.019 566 I CB 2.117 40.097 38.000 -0.034 0.000 1.227 566 I HN 0.172 nan 8.210 nan 0.000 0.434 567 P HA 0.060 nan 4.420 nan 0.000 0.268 567 P C 0.427 177.715 177.300 -0.020 0.000 1.204 567 P CA -0.250 62.839 63.100 -0.018 0.000 0.768 567 P CB 0.811 32.503 31.700 -0.014 0.000 0.842 568 K N 3.284 123.673 120.400 -0.018 0.000 2.049 568 K HA -0.301 4.018 4.320 -0.001 0.000 0.219 568 K C 0.425 177.018 176.600 -0.013 0.000 1.056 568 K CA 2.716 58.994 56.287 -0.015 0.000 0.946 568 K CB -0.656 31.838 32.500 -0.010 0.000 0.723 568 K HN 0.432 nan 8.250 nan 0.000 0.453 569 D N -0.423 119.971 120.400 -0.011 0.000 2.392 569 D HA -0.053 4.586 4.640 -0.001 0.000 0.228 569 D C 0.929 177.222 176.300 -0.011 0.000 1.003 569 D CA 0.735 54.729 54.000 -0.009 0.000 0.917 569 D CB -0.121 40.674 40.800 -0.007 0.000 0.890 569 D HN 0.440 nan 8.370 nan 0.000 0.532 570 N N 0.145 118.836 118.700 -0.014 0.000 2.422 570 N HA 0.016 4.755 4.740 -0.001 0.000 0.181 570 N C 1.463 176.962 175.510 -0.017 0.000 1.080 570 N CA -0.280 52.761 53.050 -0.016 0.000 0.893 570 N CB 0.250 38.726 38.487 -0.019 0.000 0.973 570 N HN 0.022 nan 8.380 nan 0.000 0.456 571 I N 2.585 123.146 120.570 -0.016 0.000 2.292 571 I HA -0.307 3.862 4.170 -0.001 0.000 0.255 571 I C 0.788 176.897 176.117 -0.014 0.000 1.078 571 I CA 1.924 63.215 61.300 -0.015 0.000 1.365 571 I CB -0.328 37.664 38.000 -0.012 0.000 1.049 571 I HN 0.369 nan 8.210 nan 0.000 0.439 572 D N -1.964 118.428 120.400 -0.013 0.000 2.500 572 D HA 0.011 4.650 4.640 -0.001 0.000 0.217 572 D C 0.629 176.921 176.300 -0.014 0.000 1.159 572 D CA -0.122 53.871 54.000 -0.012 0.000 0.828 572 D CB -0.506 40.288 40.800 -0.010 0.000 1.039 572 D HN 0.320 nan 8.370 nan 0.000 0.512 573 D N 1.222 121.612 120.400 -0.017 0.000 2.413 573 D HA 0.070 4.710 4.640 -0.001 0.000 0.237 573 D C 0.052 176.338 176.300 -0.023 0.000 1.171 573 D CA 0.005 53.993 54.000 -0.020 0.000 0.839 573 D CB 1.326 42.113 40.800 -0.021 0.000 0.950 573 D HN 0.076 nan 8.370 nan 0.000 0.499 574 V N 1.860 121.762 119.914 -0.020 0.000 2.350 574 V HA 0.246 4.365 4.120 -0.001 0.000 0.276 574 V C 0.884 176.967 176.094 -0.018 0.000 1.028 574 V CA -0.432 61.856 62.300 -0.021 0.000 0.860 574 V CB 1.440 33.254 31.823 -0.016 0.000 0.990 574 V HN -0.014 nan 8.190 nan 0.000 0.453 575 L N 4.120 125.328 121.223 -0.024 0.000 2.615 575 L HA 0.644 4.983 4.340 -0.001 0.000 0.206 575 L C -0.500 176.364 176.870 -0.010 0.000 1.581 575 L CA -0.847 53.981 54.840 -0.020 0.000 3.015 575 L CB 0.129 42.170 42.059 -0.030 0.000 2.814 575 L HN 0.380 nan 8.230 nan 0.000 0.914 576 L N 1.432 122.642 121.223 -0.020 0.000 1.549 576 L HA -0.086 4.254 4.340 -0.001 0.000 0.607 576 L C -1.425 175.483 176.870 0.063 0.000 1.001 576 L CA -0.618 54.234 54.840 0.020 0.000 1.284 576 L CB -1.257 40.847 42.059 0.074 0.000 2.119 576 L HN 0.631 nan 8.230 nan 0.000 1.058 577 D N 1.966 122.416 120.400 0.083 0.000 2.346 577 D HA 0.312 4.951 4.640 -0.001 0.000 0.236 577 D C 1.400 177.769 176.300 0.115 0.000 1.259 577 D CA 0.317 54.373 54.000 0.093 0.000 0.898 577 D CB 0.765 41.626 40.800 0.102 0.000 1.178 577 D HN 0.531 nan 8.370 nan 0.000 0.457 578 A N 0.482 123.340 122.820 0.063 0.000 1.954 578 A HA -0.345 3.974 4.320 -0.001 0.000 0.222 578 A C 1.910 179.507 177.584 0.022 0.000 1.199 578 A CA 2.335 54.393 52.037 0.035 0.000 0.657 578 A CB -1.087 17.922 19.000 0.015 0.000 0.823 578 A HN 0.652 nan 8.150 nan 0.000 0.463 579 E N -1.238 118.978 120.200 0.027 0.000 2.515 579 E HA -0.082 4.267 4.350 -0.001 0.000 0.201 579 E C 0.540 176.826 176.600 -0.523 0.000 1.071 579 E CA 0.879 57.167 56.400 -0.186 0.000 0.880 579 E CB -0.232 29.336 29.700 -0.220 0.000 0.828 579 E HN 0.867 nan 8.360 nan 0.000 0.540 580 H N -1.769 117.300 119.070 -0.001 0.000 3.398 580 H HA 0.290 4.845 4.556 -0.002 0.000 0.260 580 H C -0.403 174.923 175.328 -0.002 0.000 1.189 580 H CA -0.351 55.696 56.048 -0.002 0.000 1.145 580 H CB 0.665 30.425 29.762 -0.003 0.000 1.599 580 H HN -0.039 nan 8.280 nan 0.000 0.615 581 E N 1.106 121.346 120.200 0.068 0.000 2.046 581 E HA 0.357 4.706 4.350 -0.001 0.000 0.279 581 E C 0.323 176.935 176.600 0.021 0.000 0.989 581 E CA 0.120 56.547 56.400 0.046 0.000 0.798 581 E CB 1.124 30.847 29.700 0.037 0.000 1.086 581 E HN 0.634 nan 8.360 nan 0.000 0.399 582 G N 3.840 112.652 108.800 0.020 0.000 2.157 582 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.248 582 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.248 582 G C 0.884 175.786 174.900 0.004 0.000 0.979 582 G CA -0.033 45.073 45.100 0.009 0.000 0.650 582 G HN 0.415 nan 8.290 nan 0.000 0.529 583 K N -0.137 120.267 120.400 0.006 0.000 2.616 583 K HA 0.531 4.850 4.320 -0.001 0.000 0.192 583 K C 0.682 177.290 176.600 0.013 0.000 1.031 583 K CA 0.669 56.958 56.287 0.002 0.000 1.004 583 K CB 0.106 32.599 32.500 -0.013 0.000 0.810 583 K HN 0.748 nan 8.250 nan 0.000 0.497 584 I N -0.408 120.170 120.570 0.013 0.000 0.000 584 I HA -0.005 4.164 4.170 -0.001 0.000 0.000 584 I C -1.513 174.605 176.117 0.002 0.000 0.000 584 I CA -0.555 60.751 61.300 0.010 0.000 0.000 584 I CB 1.554 39.565 38.000 0.019 0.000 0.000 584 I HN -0.178 nan 8.210 nan 0.000 0.000 585 E N 5.513 125.710 120.200 -0.005 0.000 1.795 585 E HA 0.189 4.539 4.350 -0.001 0.000 0.261 585 E C -0.615 175.966 176.600 -0.031 0.000 1.238 585 E CA 0.130 56.521 56.400 -0.014 0.000 1.001 585 E CB 0.341 30.034 29.700 -0.011 0.000 1.065 585 E HN 0.270 nan 8.360 nan 0.000 0.418 586 V N 4.839 124.736 119.914 -0.029 0.000 2.508 586 V HA 0.127 4.246 4.120 -0.001 0.000 0.281 586 V C 0.252 176.305 176.094 -0.068 0.000 1.041 586 V CA -0.042 62.234 62.300 -0.040 0.000 1.016 586 V CB 0.260 32.067 31.823 -0.026 0.000 0.984 586 V HN 0.454 nan 8.190 nan 0.000 0.478 587 I N 7.885 128.390 120.570 -0.108 0.000 2.466 587 I HA 0.364 4.533 4.170 -0.001 0.000 0.279 587 I C -2.385 173.642 176.117 -0.150 0.000 1.033 587 I CA -1.889 59.310 61.300 -0.169 0.000 1.123 587 I CB 1.885 39.660 38.000 -0.376 0.000 1.237 587 I HN 0.420 nan 8.210 nan 0.000 0.460 588 P HA 0.156 nan 4.420 nan 0.000 0.268 588 P C -0.684 176.586 177.300 -0.050 0.000 1.204 588 P CA -0.023 63.043 63.100 -0.058 0.000 0.768 588 P CB 0.882 32.561 31.700 -0.035 0.000 0.842 589 V N -0.179 119.715 119.914 -0.034 0.000 2.971 589 V HA 0.614 4.733 4.120 -0.001 0.000 0.309 589 V C 0.629 176.717 176.094 -0.010 0.000 1.130 589 V CA -0.408 61.883 62.300 -0.015 0.000 0.964 589 V CB 1.803 33.619 31.823 -0.013 0.000 1.029 589 V HN 0.488 nan 8.190 nan 0.000 0.427 590 S N 1.655 117.352 115.700 -0.004 0.000 2.526 590 S HA 0.397 4.866 4.470 -0.001 0.000 0.220 590 S C 0.527 175.121 174.600 -0.009 0.000 1.017 590 S CA -0.521 57.676 58.200 -0.006 0.000 0.930 590 S CB -0.016 63.183 63.200 -0.002 0.000 0.856 590 S HN 0.904 nan 8.310 nan 0.000 0.497 591 R N 0.150 120.640 120.500 -0.016 0.000 2.628 591 R HA 0.485 4.824 4.340 -0.001 0.000 0.288 591 R C 0.052 176.317 176.300 -0.058 0.000 0.980 591 R CA -0.948 55.131 56.100 -0.036 0.000 0.891 591 R CB 0.821 31.092 30.300 -0.048 0.000 1.188 591 R HN -0.043 nan 8.270 nan 0.000 0.450 592 I N 3.013 123.540 120.570 -0.071 0.000 2.404 592 I HA -0.503 3.666 4.170 -0.001 0.000 0.236 592 I C 2.094 178.092 176.117 -0.199 0.000 0.953 592 I CA 2.410 63.640 61.300 -0.118 0.000 1.253 592 I CB -0.445 37.471 38.000 -0.140 0.000 0.960 592 I HN 0.928 nan 8.210 nan 0.000 0.402 593 N N 0.346 118.861 118.700 -0.308 0.000 2.453 593 N HA -0.179 4.560 4.740 -0.001 0.000 0.183 593 N C 1.476 176.901 175.510 -0.140 0.000 1.041 593 N CA 1.584 54.416 53.050 -0.363 0.000 0.900 593 N CB -0.272 37.891 38.487 -0.540 0.000 0.961 593 N HN 0.662 nan 8.380 nan 0.000 0.443 594 E N 0.691 120.850 120.200 -0.068 0.000 2.014 594 E HA -0.052 4.297 4.350 -0.001 0.000 0.190 594 E C 2.074 178.747 176.600 0.121 0.000 0.980 594 E CA 0.912 57.341 56.400 0.049 0.000 0.807 594 E CB -0.291 29.456 29.700 0.079 0.000 0.770 594 E HN 0.004 nan 8.360 nan 0.000 0.451 595 V N 1.958 121.911 119.914 0.066 0.000 2.265 595 V HA -0.362 3.758 4.120 -0.001 0.000 0.259 595 V C 2.394 178.534 176.094 0.077 0.000 1.084 595 V CA 2.006 64.344 62.300 0.064 0.000 1.076 595 V CB -0.624 31.208 31.823 0.015 0.000 0.680 595 V HN 0.260 nan 8.190 nan 0.000 0.452 596 L N -0.896 120.339 121.223 0.020 0.000 1.976 596 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 596 L C 2.594 179.478 176.870 0.023 0.000 1.071 596 L CA 2.126 56.979 54.840 0.023 0.000 0.746 596 L CB -0.641 41.408 42.059 -0.017 0.000 0.890 596 L HN 0.333 nan 8.230 nan 0.000 0.432 597 E N -0.374 119.809 120.200 -0.027 0.000 2.130 597 E HA -0.266 4.083 4.350 -0.001 0.000 0.196 597 E C 2.008 178.496 176.600 -0.187 0.000 0.998 597 E CA 1.540 57.879 56.400 -0.102 0.000 0.806 597 E CB -0.051 29.553 29.700 -0.160 0.000 0.738 597 E HN 0.456 nan 8.360 nan 0.000 0.459 598 H N -1.702 117.378 119.070 0.016 0.000 2.387 598 H HA -0.076 4.479 4.556 -0.001 0.000 0.299 598 H C 1.836 177.192 175.328 0.047 0.000 1.090 598 H CA 1.845 57.908 56.048 0.025 0.000 1.332 598 H CB 0.250 30.018 29.762 0.010 0.000 1.386 598 H HN 0.254 nan 8.280 nan 0.000 0.516 599 V N -2.259 117.735 119.914 0.134 0.000 3.556 599 V HA 0.254 4.373 4.120 -0.001 0.000 0.287 599 V C 0.430 176.620 176.094 0.161 0.000 1.422 599 V CA -0.200 62.178 62.300 0.130 0.000 1.038 599 V CB -0.184 31.696 31.823 0.094 0.000 0.850 599 V HN 0.031 nan 8.190 nan 0.000 0.437 600 L N 1.882 123.183 121.223 0.129 0.000 2.426 600 L HA 0.336 4.675 4.340 -0.001 0.000 0.271 600 L C 0.684 177.638 176.870 0.139 0.000 1.169 600 L CA 0.219 55.135 54.840 0.127 0.000 0.836 600 L CB 0.485 42.593 42.059 0.082 0.000 1.112 600 L HN 0.290 nan 8.230 nan 0.000 0.465 601 E N 2.640 122.892 120.200 0.087 0.000 2.351 601 E HA -0.039 4.310 4.350 -0.001 0.000 0.266 601 E C -0.510 176.019 176.600 -0.118 0.000 1.031 601 E CA -0.418 55.877 56.400 -0.174 0.000 0.911 601 E CB 0.447 29.957 29.700 -0.316 0.000 0.986 601 E HN 0.429 nan 8.360 nan 0.000 0.446 602 D N 2.444 122.761 120.400 -0.137 0.000 2.515 602 D HA 0.081 4.720 4.640 -0.001 0.000 0.232 602 D C 0.520 176.769 176.300 -0.084 0.000 1.157 602 D CA 1.571 55.519 54.000 -0.088 0.000 0.871 602 D CB 0.971 41.724 40.800 -0.079 0.000 1.200 602 D HN 0.747 nan 8.370 nan 0.000 0.466 603 G N 1.623 110.392 108.800 -0.052 0.000 2.297 603 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.209 603 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.209 603 G C 0.684 175.566 174.900 -0.030 0.000 1.267 603 G CA 0.048 45.122 45.100 -0.044 0.000 1.127 603 G HN 0.445 nan 8.290 nan 0.000 0.498 604 K N 0.777 121.160 120.400 -0.028 0.000 2.152 604 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 604 K C 2.369 178.960 176.600 -0.015 0.000 1.048 604 K CA 2.046 58.321 56.287 -0.020 0.000 0.933 604 K CB -0.276 32.212 32.500 -0.020 0.000 0.721 604 K HN 0.555 nan 8.250 nan 0.000 0.447 605 K N -0.597 119.794 120.400 -0.014 0.000 2.335 605 K HA 0.041 4.360 4.320 -0.001 0.000 0.195 605 K C 1.826 178.429 176.600 0.005 0.000 1.058 605 K CA -0.145 56.138 56.287 -0.006 0.000 0.988 605 K CB 0.113 32.610 32.500 -0.004 0.000 0.880 605 K HN -0.094 nan 8.250 nan 0.000 0.513 606 K N 1.723 122.127 120.400 0.007 0.000 1.980 606 K HA -0.236 4.083 4.320 -0.001 0.000 0.229 606 K C 0.887 177.502 176.600 0.024 0.000 1.026 606 K CA 2.091 58.392 56.287 0.022 0.000 1.055 606 K CB -0.200 32.306 32.500 0.010 0.000 0.741 606 K HN 0.033 nan 8.250 nan 0.000 0.448 607 N N 0.392 119.098 118.700 0.010 0.000 1.162 607 N HA -0.381 4.358 4.740 -0.001 0.000 0.122 607 N C 1.539 177.049 175.510 -0.001 0.000 0.238 607 N CA 2.232 55.283 53.050 0.002 0.000 1.011 607 N CB -1.117 37.365 38.487 -0.008 0.000 1.065 607 N HN 0.354 nan 8.380 nan 0.000 1.147 608 R N 0.792 121.287 120.500 -0.009 0.000 2.112 608 R HA -0.205 4.134 4.340 -0.001 0.000 0.242 608 R C 2.268 178.551 176.300 -0.028 0.000 1.137 608 R CA 2.298 58.386 56.100 -0.019 0.000 0.944 608 R CB -0.567 29.720 30.300 -0.021 0.000 0.857 608 R HN 0.452 nan 8.270 nan 0.000 0.435 609 L N 0.053 121.266 121.223 -0.017 0.000 2.131 609 L HA -0.073 4.266 4.340 -0.001 0.000 0.206 609 L C 2.131 178.995 176.870 -0.010 0.000 1.087 609 L CA 1.356 56.172 54.840 -0.039 0.000 0.767 609 L CB -0.575 41.483 42.059 -0.002 0.000 0.917 609 L HN 0.084 nan 8.230 nan 0.000 0.441 610 M N 0.922 120.565 119.600 0.072 0.000 3.138 610 M HA -0.274 4.205 4.480 -0.001 0.000 0.280 610 M C 2.649 179.021 176.300 0.120 0.000 1.053 610 M CA 2.426 57.817 55.300 0.152 0.000 1.065 610 M CB -1.727 30.928 32.600 0.092 0.000 1.207 610 M HN 0.689 nan 8.290 nan 0.000 0.551 611 S N 0.049 115.773 115.700 0.040 0.000 2.421 611 S HA -0.244 4.225 4.470 -0.001 0.000 0.239 611 S C 1.731 176.300 174.600 -0.052 0.000 1.054 611 S CA 1.640 59.839 58.200 -0.000 0.000 1.035 611 S CB -0.728 62.465 63.200 -0.012 0.000 0.840 611 S HN 0.351 nan 8.310 nan 0.000 0.475 612 K N 0.852 121.188 120.400 -0.106 0.000 2.242 612 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 612 K C 0.256 176.667 176.600 -0.315 0.000 1.045 612 K CA 1.034 57.196 56.287 -0.209 0.000 0.930 612 K CB -0.604 31.716 32.500 -0.301 0.000 0.726 612 K HN 0.632 nan 8.250 nan 0.000 0.462 613 F N 1.213 121.064 119.950 -0.165 0.000 2.509 613 F HA 0.117 4.643 4.527 -0.000 0.000 0.344 613 F C 1.389 177.009 175.800 -0.300 0.000 1.197 613 F CA -0.202 57.573 58.000 -0.374 0.000 1.294 613 F CB 0.450 39.288 39.000 -0.270 0.000 1.643 613 F HN -0.001 nan 8.300 nan 0.000 0.596 614 K N 0.847 121.158 120.400 -0.148 0.000 1.531 614 K HA -0.090 4.229 4.320 -0.001 0.000 0.116 614 K C -0.159 176.402 176.600 -0.064 0.000 2.527 614 K CA 0.698 56.933 56.287 -0.087 0.000 1.110 614 K CB -0.327 32.150 32.500 -0.039 0.000 2.807 614 K HN 0.420 nan 8.250 nan 0.000 0.340 615 E N 0.000 120.164 120.200 -0.061 0.000 2.725 615 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 615 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 615 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 615 E HN 0.000 nan 8.360 nan 0.000 0.440