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 1z0e_1_E 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 NRLMSKFK 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 0.000 176.690 176.600 0.149 0.000 0.988 417 K CA 0.000 56.358 56.287 0.118 0.000 0.838 417 K CB 0.000 32.319 32.500 -0.301 0.000 1.064 418 L N 2.020 123.423 121.223 0.299 0.000 2.465 418 L HA 0.165 4.506 4.340 0.002 0.000 0.224 418 L C 0.070 177.102 176.870 0.270 0.000 1.145 418 L CA 0.867 55.838 54.840 0.219 0.000 0.834 418 L CB 0.023 42.184 42.059 0.169 0.000 0.944 418 L HN 0.604 nan 8.230 nan 0.000 0.451 419 F N -0.989 118.984 119.950 0.038 0.000 2.467 419 F HA 0.610 5.138 4.527 0.002 0.000 0.336 419 F C -0.238 175.575 175.800 0.022 0.000 1.123 419 F CA -1.611 56.414 58.000 0.041 0.000 0.964 419 F CB 0.434 39.476 39.000 0.069 0.000 1.136 419 F HN -0.279 nan 8.300 nan 0.000 0.447 420 I N 2.662 123.220 120.570 -0.019 0.000 2.662 420 I HA 0.293 4.464 4.170 0.002 0.000 0.291 420 I C 0.927 176.975 176.117 -0.114 0.000 1.046 420 I CA -0.329 60.912 61.300 -0.097 0.000 1.361 420 I CB 1.680 39.658 38.000 -0.036 0.000 1.429 420 I HN 0.911 nan 8.210 nan 0.000 0.558 421 T N -1.051 113.419 114.554 -0.140 0.000 3.087 421 T HA 0.323 4.674 4.350 0.002 0.000 0.283 421 T C 0.225 174.866 174.700 -0.099 0.000 0.956 421 T CA -0.260 61.768 62.100 -0.120 0.000 0.894 421 T CB 0.353 69.126 68.868 -0.158 0.000 1.160 421 T HN 0.669 nan 8.240 nan 0.000 0.532 422 E N -0.116 120.027 120.200 -0.096 0.000 2.456 422 E HA 0.549 4.900 4.350 0.002 0.000 0.276 422 E C -0.377 176.165 176.600 -0.097 0.000 0.981 422 E CA -0.172 56.169 56.400 -0.097 0.000 0.814 422 E CB 2.032 31.691 29.700 -0.068 0.000 1.382 422 E HN 0.537 nan 8.360 nan 0.000 0.459 423 G N 0.052 108.789 108.800 -0.105 0.000 2.712 423 G HA2 -0.215 3.747 3.960 0.002 0.000 0.683 423 G HA3 -0.215 3.747 3.960 0.002 0.000 0.683 423 G C -1.620 173.168 174.900 -0.186 0.000 1.320 423 G CA -0.566 44.505 45.100 -0.048 0.000 0.847 423 G HN 0.336 nan 8.290 nan 0.000 0.553 424 Y N 0.711 121.010 120.300 -0.002 0.000 2.352 424 Y HA 0.631 5.182 4.550 0.002 0.000 0.339 424 Y C 0.419 176.320 175.900 0.002 0.000 0.992 424 Y CA -0.538 57.562 58.100 0.001 0.000 1.100 424 Y CB 2.077 40.537 38.460 -0.001 0.000 1.192 424 Y HN 0.448 nan 8.280 nan 0.000 0.458 425 E N 2.483 122.753 120.200 0.116 0.000 2.256 425 E HA 0.304 4.655 4.350 0.002 0.000 0.268 425 E C -1.131 175.511 176.600 0.070 0.000 0.877 425 E CA -0.835 55.609 56.400 0.073 0.000 0.757 425 E CB 2.834 32.556 29.700 0.036 0.000 1.183 425 E HN 0.324 nan 8.360 nan 0.000 0.418 426 V N 1.547 121.495 119.914 0.057 0.000 2.529 426 V HA 0.220 4.341 4.120 0.002 0.000 0.292 426 V C 1.441 177.554 176.094 0.031 0.000 1.028 426 V CA 1.316 63.642 62.300 0.043 0.000 1.074 426 V CB 0.484 32.327 31.823 0.032 0.000 0.958 426 V HN 1.002 nan 8.190 nan 0.000 0.481 427 G N 4.140 112.957 108.800 0.028 0.000 2.179 427 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 427 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 427 G C 0.217 175.125 174.900 0.013 0.000 1.010 427 G CA 0.638 45.748 45.100 0.018 0.000 0.736 427 G HN 0.819 nan 8.290 nan 0.000 0.513 428 R N -0.675 119.837 120.500 0.020 0.000 2.561 428 R HA 0.667 5.008 4.340 0.002 0.000 0.297 428 R C -1.115 175.199 176.300 0.024 0.000 0.969 428 R CA -0.626 55.486 56.100 0.021 0.000 0.879 428 R CB 2.001 32.317 30.300 0.026 0.000 1.178 428 R HN 0.172 nan 8.270 nan 0.000 0.445 429 V N 3.971 123.903 119.914 0.030 0.000 2.686 429 V HA 0.309 4.430 4.120 0.002 0.000 0.306 429 V C -0.809 175.319 176.094 0.056 0.000 1.065 429 V CA -1.171 61.149 62.300 0.034 0.000 0.894 429 V CB 2.182 34.023 31.823 0.031 0.000 1.004 429 V HN 0.775 nan 8.190 nan 0.000 0.424 430 N N 3.443 122.176 118.700 0.056 0.000 2.401 430 N HA 0.312 5.053 4.740 0.002 0.000 0.255 430 N C 0.327 175.873 175.510 0.059 0.000 1.110 430 N CA 0.186 53.284 53.050 0.080 0.000 0.949 430 N CB 1.929 40.474 38.487 0.097 0.000 1.110 430 N HN 0.918 nan 8.380 nan 0.000 0.490 431 G N 1.117 109.957 108.800 0.066 0.000 2.547 431 G HA2 0.650 4.612 3.960 0.002 0.000 0.291 431 G HA3 0.650 4.612 3.960 0.002 0.000 0.291 431 G C -0.406 174.503 174.900 0.015 0.000 1.211 431 G CA -0.471 44.659 45.100 0.050 0.000 0.950 431 G HN 0.439 nan 8.290 nan 0.000 0.504 432 L N -0.179 121.040 121.223 -0.008 0.000 2.408 432 L HA 0.752 5.094 4.340 0.002 0.000 0.268 432 L C 0.204 177.034 176.870 -0.067 0.000 0.986 432 L CA -0.796 54.017 54.840 -0.045 0.000 0.820 432 L CB 2.240 44.281 42.059 -0.030 0.000 1.303 432 L HN 0.722 nan 8.230 nan 0.000 0.411 433 A N 1.616 124.366 122.820 -0.116 0.000 2.485 433 A HA 0.931 5.252 4.320 0.002 0.000 0.292 433 A C -1.022 176.486 177.584 -0.127 0.000 1.147 433 A CA -0.671 51.289 52.037 -0.127 0.000 0.750 433 A CB 2.088 20.981 19.000 -0.179 0.000 1.331 433 A HN 0.500 nan 8.150 nan 0.000 0.419 434 V N 0.117 119.966 119.914 -0.108 0.000 2.384 434 V HA 0.707 4.828 4.120 0.002 0.000 0.287 434 V C -0.054 175.978 176.094 -0.103 0.000 1.020 434 V CA -0.511 61.732 62.300 -0.096 0.000 0.850 434 V CB 0.302 32.086 31.823 -0.065 0.000 0.987 434 V HN 1.026 nan 8.190 nan 0.000 0.436 435 I N 2.747 123.252 120.570 -0.109 0.000 2.918 435 I HA 0.950 5.121 4.170 0.002 0.000 0.316 435 I C 1.231 177.312 176.117 -0.061 0.000 1.001 435 I CA 0.270 61.514 61.300 -0.095 0.000 1.142 435 I CB 1.170 39.103 38.000 -0.112 0.000 1.356 435 I HN 1.023 nan 8.210 nan 0.000 0.524 436 G N 2.648 111.421 108.800 -0.045 0.000 2.557 436 G HA2 -0.398 3.563 3.960 0.002 0.000 0.734 436 G HA3 -0.398 3.563 3.960 0.002 0.000 0.734 436 G C 0.700 175.579 174.900 -0.035 0.000 1.327 436 G CA 1.245 46.325 45.100 -0.033 0.000 0.910 436 G HN 0.968 nan 8.290 nan 0.000 0.553 437 E N -1.294 118.889 120.200 -0.028 0.000 2.049 437 E HA -0.045 4.306 4.350 0.002 0.000 0.198 437 E C 2.617 179.198 176.600 -0.032 0.000 1.007 437 E CA 2.255 58.639 56.400 -0.027 0.000 0.809 437 E CB -0.079 29.608 29.700 -0.022 0.000 0.749 437 E HN 0.330 nan 8.360 nan 0.000 0.450 438 S N -1.876 113.803 115.700 -0.034 0.000 3.552 438 S HA 0.339 4.810 4.470 0.002 0.000 0.251 438 S C -0.286 174.290 174.600 -0.040 0.000 1.119 438 S CA 0.040 58.219 58.200 -0.035 0.000 0.830 438 S CB 0.395 63.577 63.200 -0.029 0.000 0.946 438 S HN 0.352 nan 8.310 nan 0.000 0.470 439 A N 1.999 124.795 122.820 -0.040 0.000 2.598 439 A HA 0.453 4.774 4.320 0.002 0.000 0.239 439 A C 0.696 178.241 177.584 -0.065 0.000 1.032 439 A CA 0.901 52.911 52.037 -0.045 0.000 0.760 439 A CB -0.476 18.499 19.000 -0.042 0.000 0.946 439 A HN 0.478 nan 8.150 nan 0.000 0.512 440 G N 0.656 109.418 108.800 -0.063 0.000 2.437 440 G HA2 0.602 4.563 3.960 0.002 0.000 0.319 440 G HA3 0.602 4.563 3.960 0.002 0.000 0.319 440 G C -0.113 174.710 174.900 -0.128 0.000 1.158 440 G CA -0.253 44.795 45.100 -0.086 0.000 0.899 440 G HN 1.414 nan 8.290 nan 0.000 0.502 441 I N -1.722 118.732 120.570 -0.194 0.000 2.892 441 I HA 0.689 4.860 4.170 0.002 0.000 0.306 441 I C -0.500 175.480 176.117 -0.228 0.000 1.078 441 I CA -1.346 59.784 61.300 -0.283 0.000 1.032 441 I CB 2.263 39.917 38.000 -0.576 0.000 1.229 441 I HN 0.240 nan 8.210 nan 0.000 0.435 442 V N 4.235 124.016 119.914 -0.222 0.000 2.555 442 V HA 0.209 4.330 4.120 0.002 0.000 0.286 442 V C -0.151 175.800 176.094 -0.238 0.000 1.044 442 V CA -0.164 62.044 62.300 -0.152 0.000 1.026 442 V CB 0.987 32.799 31.823 -0.019 0.000 0.981 442 V HN 0.552 nan 8.190 nan 0.000 0.480 443 L N 8.803 129.972 121.223 -0.091 0.000 2.454 443 L HA 0.591 4.932 4.340 0.002 0.000 0.258 443 L C -2.650 174.296 176.870 0.127 0.000 1.025 443 L CA -1.619 53.219 54.840 -0.003 0.000 0.901 443 L CB 1.695 43.730 42.059 -0.039 0.000 1.210 443 L HN 0.400 nan 8.230 nan 0.000 0.457 444 P HA 0.294 nan 4.420 nan 0.000 0.271 444 P C -1.024 176.372 177.300 0.161 0.000 1.218 444 P CA -0.004 63.191 63.100 0.158 0.000 0.780 444 P CB 0.682 32.489 31.700 0.178 0.000 0.901 445 I N 3.328 123.951 120.570 0.088 0.000 2.498 445 I HA 0.436 4.607 4.170 0.002 0.000 0.290 445 I C -0.014 176.082 176.117 -0.036 0.000 1.032 445 I CA -0.596 60.695 61.300 -0.015 0.000 1.073 445 I CB 1.565 39.549 38.000 -0.027 0.000 1.251 445 I HN 0.260 nan 8.210 nan 0.000 0.426 446 I N 4.504 125.024 120.570 -0.084 0.000 2.406 446 I HA 0.658 4.829 4.170 0.002 0.000 0.290 446 I C 0.028 176.102 176.117 -0.070 0.000 0.999 446 I CA -0.517 60.754 61.300 -0.049 0.000 1.124 446 I CB 2.159 40.143 38.000 -0.027 0.000 1.289 446 I HN 0.713 nan 8.210 nan 0.000 0.441 447 A N 5.140 127.938 122.820 -0.036 0.000 2.365 447 A HA 0.821 5.142 4.320 0.002 0.000 0.318 447 A C -0.935 176.653 177.584 0.007 0.000 1.091 447 A CA -0.466 51.558 52.037 -0.022 0.000 0.763 447 A CB 1.806 20.796 19.000 -0.017 0.000 1.248 447 A HN 0.703 nan 8.150 nan 0.000 0.442 448 E N 0.539 120.762 120.200 0.037 0.000 2.308 448 E HA 0.562 4.913 4.350 0.002 0.000 0.275 448 E C -1.377 175.270 176.600 0.079 0.000 0.890 448 E CA -0.589 55.836 56.400 0.042 0.000 0.754 448 E CB 1.993 31.700 29.700 0.011 0.000 1.207 448 E HN 1.107 nan 8.360 nan 0.000 0.426 449 V N 1.252 121.200 119.914 0.056 0.000 2.540 449 V HA 0.887 5.008 4.120 0.002 0.000 0.302 449 V C -0.540 175.586 176.094 0.053 0.000 1.035 449 V CA -0.353 61.982 62.300 0.059 0.000 0.873 449 V CB 1.604 33.451 31.823 0.040 0.000 0.992 449 V HN 0.688 nan 8.190 nan 0.000 0.428 450 T N 5.762 120.354 114.554 0.064 0.000 3.109 450 T HA 0.533 4.885 4.350 0.002 0.000 0.311 450 T C -3.097 171.630 174.700 0.044 0.000 1.011 450 T CA -1.304 60.828 62.100 0.053 0.000 1.026 450 T CB 2.086 70.993 68.868 0.065 0.000 1.047 450 T HN 0.745 nan 8.240 nan 0.000 0.448 451 P HA 0.056 nan 4.420 nan 0.000 0.255 451 P C 0.060 177.375 177.300 0.025 0.000 1.173 451 P CA 0.058 63.172 63.100 0.024 0.000 0.780 451 P CB -0.185 31.526 31.700 0.018 0.000 0.758 452 S N 4.791 120.504 115.700 0.022 0.000 2.596 452 S HA 0.207 4.678 4.470 0.002 0.000 0.298 452 S C 0.566 175.177 174.600 0.018 0.000 1.255 452 S CA -0.277 57.936 58.200 0.021 0.000 1.083 452 S CB -0.520 62.688 63.200 0.013 0.000 0.837 452 S HN 0.511 nan 8.310 nan 0.000 0.499 458 G N 0.217 109.016 108.800 -0.002 0.000 2.537 458 G HA2 0.734 4.696 3.960 0.002 0.000 0.323 458 G HA3 0.734 4.696 3.960 0.002 0.000 0.323 458 G C -1.030 173.861 174.900 -0.016 0.000 1.207 458 G CA -0.322 44.774 45.100 -0.006 0.000 0.976 458 G HN 0.365 nan 8.290 nan 0.000 0.487 459 R N -1.289 119.193 120.500 -0.031 0.000 2.716 459 R HA 0.496 4.838 4.340 0.002 0.000 0.271 459 R C -2.102 174.149 176.300 -0.081 0.000 1.028 459 R CA -0.667 55.406 56.100 -0.045 0.000 0.883 459 R CB 1.082 31.358 30.300 -0.040 0.000 1.250 459 R HN 0.376 nan 8.270 nan 0.000 0.465 460 V N 2.664 122.534 119.914 -0.075 0.000 2.407 460 V HA 0.402 4.523 4.120 0.002 0.000 0.278 460 V C 0.248 176.263 176.094 -0.130 0.000 1.037 460 V CA -0.527 61.715 62.300 -0.096 0.000 0.900 460 V CB 1.105 32.901 31.823 -0.045 0.000 0.983 460 V HN 0.514 nan 8.190 nan 0.000 0.459 461 I N 4.989 125.417 120.570 -0.236 0.000 2.354 461 I HA 0.758 4.929 4.170 0.002 0.000 0.286 461 I C 0.210 176.254 176.117 -0.121 0.000 1.007 461 I CA -0.134 61.027 61.300 -0.232 0.000 1.167 461 I CB 1.368 39.084 38.000 -0.473 0.000 1.320 461 I HN 0.687 nan 8.210 nan 0.000 0.458 462 A N 4.288 127.090 122.820 -0.029 0.000 2.556 462 A HA 0.934 5.256 4.320 0.002 0.000 0.294 462 A C -0.289 177.338 177.584 0.073 0.000 1.091 462 A CA -0.512 51.545 52.037 0.033 0.000 0.704 462 A CB 1.951 20.991 19.000 0.067 0.000 1.300 462 A HN 0.626 nan 8.150 nan 0.000 0.406 463 T N -1.963 112.661 114.554 0.117 0.000 2.858 463 T HA 0.886 5.238 4.350 0.002 0.000 0.285 463 T C 0.652 175.436 174.700 0.139 0.000 1.052 463 T CA 0.150 62.313 62.100 0.106 0.000 1.009 463 T CB 1.005 69.924 68.868 0.084 0.000 1.241 463 T HN 2.731 nan 8.240 nan 0.000 0.542 464 G N 0.459 109.312 108.800 0.089 0.000 2.741 464 G HA2 -0.204 3.757 3.960 0.002 0.000 0.222 464 G HA3 -0.204 3.757 3.960 0.002 0.000 0.222 464 G C 0.424 175.345 174.900 0.036 0.000 1.364 464 G CA 0.151 45.289 45.100 0.062 0.000 0.866 464 G HN 0.888 nan 8.290 nan 0.000 0.555 465 R N -0.616 119.878 120.500 -0.010 0.000 2.148 465 R HA 0.129 4.470 4.340 0.002 0.000 0.223 465 R C 2.237 178.506 176.300 -0.051 0.000 1.088 465 R CA 1.190 57.271 56.100 -0.031 0.000 0.985 465 R CB -0.207 30.064 30.300 -0.048 0.000 0.880 465 R HN 0.442 nan 8.270 nan 0.000 0.451 466 L N 1.658 122.815 121.223 -0.110 0.000 2.611 466 L HA 0.009 4.350 4.340 0.002 0.000 0.229 466 L C 2.184 179.103 176.870 0.083 0.000 1.137 466 L CA 0.103 54.849 54.840 -0.157 0.000 0.901 466 L CB -0.278 41.391 42.059 -0.649 0.000 1.098 466 L HN 0.264 nan 8.230 nan 0.000 0.456 467 Q N 1.199 121.078 119.800 0.131 0.000 2.135 467 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 467 Q C 1.690 177.755 176.000 0.108 0.000 0.981 467 Q CA 1.991 57.891 55.803 0.161 0.000 0.856 467 Q CB -0.371 28.431 28.738 0.107 0.000 0.902 467 Q HN 0.727 nan 8.270 nan 0.000 0.425 468 E N 0.931 121.171 120.200 0.067 0.000 2.106 468 E HA -0.166 4.185 4.350 0.002 0.000 0.192 468 E C 2.093 178.727 176.600 0.058 0.000 0.984 468 E CA 0.999 57.427 56.400 0.047 0.000 0.806 468 E CB -0.264 29.453 29.700 0.027 0.000 0.750 468 E HN 0.350 nan 8.360 nan 0.000 0.458 469 I N 1.960 122.571 120.570 0.068 0.000 2.208 469 I HA -0.244 3.927 4.170 0.002 0.000 0.245 469 I C 2.678 178.870 176.117 0.124 0.000 1.097 469 I CA 1.443 62.794 61.300 0.085 0.000 1.363 469 I CB -1.287 36.755 38.000 0.071 0.000 1.051 469 I HN 0.267 nan 8.210 nan 0.000 0.413 470 A N 0.905 123.837 122.820 0.185 0.000 1.898 470 A HA -0.184 4.137 4.320 0.002 0.000 0.216 470 A C 2.462 180.089 177.584 0.073 0.000 1.181 470 A CA 1.250 53.376 52.037 0.148 0.000 0.620 470 A CB -0.534 18.551 19.000 0.142 0.000 0.819 470 A HN 0.327 nan 8.150 nan 0.000 0.442 471 R N -0.616 119.921 120.500 0.061 0.000 2.092 471 R HA -0.123 4.219 4.340 0.002 0.000 0.231 471 R C 2.295 178.617 176.300 0.036 0.000 1.119 471 R CA 1.361 57.481 56.100 0.034 0.000 0.970 471 R CB -0.291 30.024 30.300 0.026 0.000 0.864 471 R HN 0.792 nan 8.270 nan 0.000 0.440 472 E N 0.904 121.130 120.200 0.044 0.000 2.031 472 E HA -0.220 4.132 4.350 0.002 0.000 0.193 472 E C 1.974 178.600 176.600 0.043 0.000 0.994 472 E CA 1.306 57.730 56.400 0.040 0.000 0.800 472 E CB -0.061 29.662 29.700 0.038 0.000 0.752 472 E HN 0.344 nan 8.360 nan 0.000 0.447 473 A N 0.690 123.542 122.820 0.053 0.000 1.883 473 A HA -0.178 4.143 4.320 0.002 0.000 0.217 473 A C 2.455 180.067 177.584 0.045 0.000 1.186 473 A CA 1.755 53.824 52.037 0.053 0.000 0.624 473 A CB -0.891 18.148 19.000 0.065 0.000 0.822 473 A HN 0.247 nan 8.150 nan 0.000 0.444 474 V N -0.287 119.650 119.914 0.038 0.000 2.255 474 V HA -0.366 3.755 4.120 0.002 0.000 0.247 474 V C 2.612 178.725 176.094 0.032 0.000 1.051 474 V CA 2.568 64.885 62.300 0.029 0.000 1.018 474 V CB -0.758 31.073 31.823 0.014 0.000 0.641 474 V HN 0.750 nan 8.190 nan 0.000 0.445 475 M N 0.629 120.247 119.600 0.029 0.000 2.089 475 M HA -0.273 4.208 4.480 0.002 0.000 0.257 475 M C 1.862 178.184 176.300 0.036 0.000 1.071 475 M CA 2.445 57.762 55.300 0.028 0.000 1.096 475 M CB -0.402 32.213 32.600 0.024 0.000 1.330 475 M HN 0.364 nan 8.290 nan 0.000 0.403 476 N N -0.491 118.235 118.700 0.043 0.000 2.207 476 N HA -0.083 4.658 4.740 0.002 0.000 0.182 476 N C 1.646 177.197 175.510 0.068 0.000 1.020 476 N CA 1.322 54.404 53.050 0.052 0.000 0.858 476 N CB -0.576 37.942 38.487 0.052 0.000 0.991 476 N HN 0.265 nan 8.380 nan 0.000 0.427 477 V N 0.590 120.545 119.914 0.068 0.000 2.343 477 V HA -0.211 3.910 4.120 0.002 0.000 0.247 477 V C 1.958 178.105 176.094 0.087 0.000 1.051 477 V CA 1.611 63.961 62.300 0.085 0.000 1.036 477 V CB -0.551 31.316 31.823 0.074 0.000 0.654 477 V HN 0.269 nan 8.190 nan 0.000 0.451 478 S N 0.175 115.912 115.700 0.062 0.000 2.374 478 S HA -0.258 4.214 4.470 0.002 0.000 0.227 478 S C 2.124 176.754 174.600 0.049 0.000 1.037 478 S CA 1.632 59.862 58.200 0.051 0.000 1.024 478 S CB -0.574 62.646 63.200 0.033 0.000 0.861 478 S HN 0.765 nan 8.310 nan 0.000 0.456 479 A N 0.895 123.745 122.820 0.050 0.000 1.930 479 A HA -0.010 4.311 4.320 0.002 0.000 0.217 479 A C 2.080 179.704 177.584 0.065 0.000 1.175 479 A CA 1.135 53.196 52.037 0.041 0.000 0.627 479 A CB -0.588 18.434 19.000 0.037 0.000 0.815 479 A HN 0.480 nan 8.150 nan 0.000 0.443 480 I N -0.533 120.112 120.570 0.125 0.000 2.202 480 I HA -0.212 3.960 4.170 0.002 0.000 0.242 480 I C 2.298 178.546 176.117 0.218 0.000 1.091 480 I CA 1.107 62.547 61.300 0.233 0.000 1.368 480 I CB -0.266 37.888 38.000 0.256 0.000 1.058 480 I HN 0.281 nan 8.210 nan 0.000 0.410 481 I N 0.558 121.222 120.570 0.156 0.000 2.127 481 I HA -0.355 3.816 4.170 0.002 0.000 0.241 481 I C 2.542 178.687 176.117 0.047 0.000 1.075 481 I CA 1.570 62.942 61.300 0.120 0.000 1.334 481 I CB -0.304 37.763 38.000 0.111 0.000 1.040 481 I HN 0.110 nan 8.210 nan 0.000 0.405 482 K N 0.915 121.328 120.400 0.023 0.000 2.015 482 K HA -0.293 4.029 4.320 0.002 0.000 0.216 482 K C 2.066 178.619 176.600 -0.078 0.000 1.052 482 K CA 2.084 58.359 56.287 -0.020 0.000 0.937 482 K CB -0.284 32.203 32.500 -0.021 0.000 0.719 482 K HN 0.132 nan 8.250 nan 0.000 0.446 483 K N -0.650 119.672 120.400 -0.131 0.000 2.001 483 K HA -0.219 4.102 4.320 0.002 0.000 0.214 483 K C 1.767 178.120 176.600 -0.411 0.000 1.050 483 K CA 1.990 58.083 56.287 -0.322 0.000 0.934 483 K CB -0.228 31.972 32.500 -0.500 0.000 0.718 483 K HN 0.203 nan 8.250 nan 0.000 0.443 484 Y N -0.634 119.520 120.300 -0.244 0.000 2.500 484 Y HA 0.105 4.656 4.550 0.002 0.000 0.270 484 Y C 1.564 177.285 175.900 -0.298 0.000 1.134 484 Y CA 0.703 58.572 58.100 -0.386 0.000 1.293 484 Y CB 0.926 38.868 38.460 -0.863 0.000 1.063 484 Y HN 0.124 nan 8.280 nan 0.000 0.534 485 T N -2.756 111.757 114.554 -0.068 0.000 2.969 485 T HA 0.265 4.616 4.350 0.002 0.000 0.258 485 T C 1.695 176.385 174.700 -0.015 0.000 0.962 485 T CA 0.566 62.655 62.100 -0.019 0.000 0.903 485 T CB 0.558 69.446 68.868 0.033 0.000 1.177 485 T HN 0.325 nan 8.240 nan 0.000 0.511 486 G N 2.388 111.167 108.800 -0.035 0.000 2.205 486 G HA2 -0.278 3.683 3.960 0.002 0.000 0.261 486 G HA3 -0.278 3.683 3.960 0.002 0.000 0.261 486 G C 0.270 175.163 174.900 -0.012 0.000 0.980 486 G CA 0.139 45.221 45.100 -0.030 0.000 0.632 486 G HN 0.534 nan 8.290 nan 0.000 0.533 487 R N 1.145 121.647 120.500 0.003 0.000 2.234 487 R HA 0.442 4.783 4.340 0.002 0.000 0.324 487 R C -1.073 175.236 176.300 0.015 0.000 1.054 487 R CA 0.004 56.112 56.100 0.014 0.000 0.912 487 R CB 0.475 30.792 30.300 0.028 0.000 1.030 487 R HN 0.274 nan 8.270 nan 0.000 0.455 488 D N 4.810 125.216 120.400 0.010 0.000 2.392 488 D HA 0.089 4.730 4.640 0.002 0.000 0.228 488 D C 0.672 176.980 176.300 0.013 0.000 1.074 488 D CA -0.709 53.297 54.000 0.008 0.000 0.838 488 D CB 0.842 41.642 40.800 -0.000 0.000 1.067 488 D HN 0.621 nan 8.370 nan 0.000 0.511 489 I N 1.404 121.985 120.570 0.018 0.000 3.826 489 I HA 0.210 4.382 4.170 0.002 0.000 0.319 489 I C 0.977 177.102 176.117 0.013 0.000 1.394 489 I CA -0.181 61.130 61.300 0.019 0.000 1.197 489 I CB -0.027 37.988 38.000 0.026 0.000 1.096 489 I HN 0.275 nan 8.210 nan 0.000 0.409 490 S N -0.752 114.954 115.700 0.009 0.000 2.548 490 S HA 0.112 4.583 4.470 0.002 0.000 0.215 490 S C 1.159 175.762 174.600 0.004 0.000 0.976 490 S CA -0.042 58.161 58.200 0.005 0.000 0.908 490 S CB -0.715 62.487 63.200 0.003 0.000 0.781 490 S HN 0.649 nan 8.310 nan 0.000 0.519 491 N N 0.613 119.317 118.700 0.007 0.000 2.413 491 N HA 0.296 5.037 4.740 0.002 0.000 0.207 491 N C -0.740 174.776 175.510 0.010 0.000 1.206 491 N CA 0.175 53.229 53.050 0.008 0.000 0.832 491 N CB 0.065 38.557 38.487 0.008 0.000 1.037 491 N HN 0.452 nan 8.380 nan 0.000 0.467 492 M N -0.140 119.466 119.600 0.010 0.000 2.484 492 M HA 0.214 4.696 4.480 0.002 0.000 0.289 492 M C -1.674 174.630 176.300 0.007 0.000 1.206 492 M CA -0.765 54.544 55.300 0.014 0.000 0.892 492 M CB 2.629 35.240 32.600 0.019 0.000 1.712 492 M HN -0.212 nan 8.290 nan 0.000 0.462 493 D N 2.044 122.454 120.400 0.018 0.000 2.280 493 D HA 0.409 5.051 4.640 0.002 0.000 0.243 493 D C -1.030 175.278 176.300 0.014 0.000 1.129 493 D CA 0.031 54.031 54.000 0.000 0.000 0.848 493 D CB 1.430 42.254 40.800 0.040 0.000 1.107 493 D HN 0.188 nan 8.370 nan 0.000 0.471 494 V N 4.386 124.268 119.914 -0.053 0.000 2.357 494 V HA 0.146 4.268 4.120 0.002 0.000 0.284 494 V C 0.025 176.043 176.094 -0.127 0.000 1.018 494 V CA -0.715 61.566 62.300 -0.032 0.000 0.841 494 V CB 1.216 33.023 31.823 -0.027 0.000 0.991 494 V HN 0.478 nan 8.190 nan 0.000 0.437 495 H N 5.500 124.554 119.070 -0.028 0.000 2.552 495 H HA 0.480 5.037 4.556 0.001 0.000 0.311 495 H C -0.737 174.544 175.328 -0.077 0.000 1.071 495 H CA -0.376 55.647 56.048 -0.042 0.000 1.307 495 H CB 1.866 31.608 29.762 -0.033 0.000 1.416 495 H HN 0.348 nan 8.280 nan 0.000 0.464 496 I N 3.158 123.701 120.570 -0.046 0.000 2.433 496 I HA 0.204 4.376 4.170 0.002 0.000 0.292 496 I C 0.111 176.066 176.117 -0.270 0.000 1.001 496 I CA -0.390 60.804 61.300 -0.177 0.000 1.119 496 I CB 1.982 39.845 38.000 -0.229 0.000 1.289 496 I HN 0.522 nan 8.210 nan 0.000 0.438 497 Q N 5.391 124.989 119.800 -0.337 0.000 2.347 497 Q HA 0.530 4.871 4.340 0.002 0.000 0.271 497 Q C -1.893 173.861 176.000 -0.410 0.000 1.064 497 Q CA -0.583 55.049 55.803 -0.285 0.000 0.800 497 Q CB 2.258 30.946 28.738 -0.083 0.000 1.304 497 Q HN 0.398 nan 8.270 nan 0.000 0.438 498 F N 2.276 122.253 119.950 0.045 0.000 2.405 498 F HA 0.350 4.878 4.527 0.002 0.000 0.355 498 F C 0.038 175.862 175.800 0.040 0.000 1.121 498 F CA -0.847 57.186 58.000 0.056 0.000 1.112 498 F CB 1.187 40.229 39.000 0.071 0.000 1.126 498 F HN 0.178 nan 8.300 nan 0.000 0.481 499 V N 3.056 123.088 119.914 0.196 0.000 2.555 499 V HA 0.649 4.770 4.120 0.002 0.000 0.286 499 V C 0.549 176.682 176.094 0.065 0.000 1.044 499 V CA -0.322 62.046 62.300 0.113 0.000 1.026 499 V CB 0.380 32.276 31.823 0.122 0.000 0.981 499 V HN 1.085 nan 8.190 nan 0.000 0.480 500 G N 3.365 112.092 108.800 -0.122 0.000 2.895 500 G HA2 -0.141 3.820 3.960 0.002 0.000 0.686 500 G HA3 -0.141 3.820 3.960 0.002 0.000 0.686 500 G C -0.315 174.148 174.900 -0.729 0.000 1.108 500 G CA -0.518 44.266 45.100 -0.527 0.000 0.761 500 G HN 0.781 nan 8.290 nan 0.000 0.611 501 T N 3.068 117.227 114.554 -0.659 0.000 2.992 501 T HA 0.500 4.852 4.350 0.002 0.000 0.299 501 T C 0.080 174.459 174.700 -0.535 0.000 1.027 501 T CA 0.421 62.261 62.100 -0.433 0.000 1.001 501 T CB -0.346 68.397 68.868 -0.209 0.000 1.005 501 T HN 0.403 nan 8.240 nan 0.000 0.599 502 Y N 1.303 121.577 120.300 -0.042 0.000 2.453 502 Y HA 0.647 5.199 4.550 0.002 0.000 0.326 502 Y C 0.937 176.802 175.900 -0.058 0.000 1.186 502 Y CA -1.194 56.870 58.100 -0.060 0.000 1.200 502 Y CB 1.311 39.720 38.460 -0.084 0.000 1.247 502 Y HN 0.305 nan 8.280 nan 0.000 0.482 503 E N -0.495 119.781 120.200 0.127 0.000 2.408 503 E HA 0.350 4.701 4.350 0.002 0.000 0.275 503 E C -0.027 176.589 176.600 0.027 0.000 0.935 503 E CA -0.117 56.310 56.400 0.045 0.000 0.775 503 E CB 1.994 31.711 29.700 0.028 0.000 1.277 503 E HN 0.838 nan 8.360 nan 0.000 0.455 504 G N 0.624 109.423 108.800 -0.001 0.000 2.179 504 G HA2 -0.266 3.695 3.960 0.002 0.000 0.257 504 G HA3 -0.266 3.695 3.960 0.002 0.000 0.257 504 G C 0.202 175.080 174.900 -0.038 0.000 1.010 504 G CA 0.680 45.769 45.100 -0.018 0.000 0.736 504 G HN 0.297 nan 8.290 nan 0.000 0.513 505 V N -1.966 117.920 119.914 -0.048 0.000 2.370 505 V HA 0.771 4.892 4.120 0.002 0.000 0.279 505 V C 0.118 176.158 176.094 -0.090 0.000 1.029 505 V CA -1.455 60.793 62.300 -0.086 0.000 0.870 505 V CB 1.852 33.608 31.823 -0.111 0.000 0.984 505 V HN 0.225 nan 8.190 nan 0.000 0.451 506 E N 3.216 123.366 120.200 -0.084 0.000 2.197 506 E HA 0.656 5.007 4.350 0.002 0.000 0.281 506 E C 0.407 176.955 176.600 -0.087 0.000 0.995 506 E CA 0.278 56.634 56.400 -0.074 0.000 0.808 506 E CB 1.599 31.267 29.700 -0.054 0.000 1.093 506 E HN 1.005 nan 8.360 nan 0.000 0.394 507 G N 2.523 111.269 108.800 -0.089 0.000 2.535 507 G HA2 0.245 4.206 3.960 0.002 0.000 0.303 507 G HA3 0.245 4.206 3.960 0.002 0.000 0.303 507 G C -0.711 174.162 174.900 -0.045 0.000 1.237 507 G CA -0.699 44.349 45.100 -0.087 0.000 0.986 507 G HN 0.518 nan 8.290 nan 0.000 0.494 508 D N 0.533 120.918 120.400 -0.025 0.000 2.308 508 D HA 0.290 4.931 4.640 0.002 0.000 0.251 508 D C 0.924 177.229 176.300 0.007 0.000 1.127 508 D CA 0.050 54.046 54.000 -0.006 0.000 0.876 508 D CB 1.393 42.196 40.800 0.004 0.000 1.176 508 D HN 0.409 nan 8.370 nan 0.000 0.446 509 S N 0.646 116.350 115.700 0.008 0.000 2.558 509 S HA 0.220 4.691 4.470 0.002 0.000 0.291 509 S C 0.971 175.589 174.600 0.030 0.000 1.306 509 S CA -0.272 57.939 58.200 0.018 0.000 1.056 509 S CB 0.660 63.868 63.200 0.015 0.000 0.836 509 S HN 0.808 nan 8.310 nan 0.000 0.504 510 A N 1.391 124.235 122.820 0.040 0.000 2.748 510 A HA -0.154 4.168 4.320 0.002 0.000 0.297 510 A C 0.859 178.473 177.584 0.050 0.000 1.508 510 A CA 0.765 52.830 52.037 0.046 0.000 0.799 510 A CB -2.456 16.567 19.000 0.039 0.000 1.011 510 A HN 2.057 nan 8.150 nan 0.000 0.500 511 S N -0.391 115.346 115.700 0.060 0.000 2.629 511 S HA 0.214 4.685 4.470 0.002 0.000 0.302 511 S C 1.572 176.207 174.600 0.058 0.000 1.244 511 S CA 0.091 58.327 58.200 0.060 0.000 1.098 511 S CB -0.443 62.809 63.200 0.087 0.000 0.858 511 S HN 1.542 nan 8.310 nan 0.000 0.502 512 I N 3.668 124.264 120.570 0.043 0.000 2.315 512 I HA -0.161 4.011 4.170 0.002 0.000 0.251 512 I C 2.043 178.183 176.117 0.039 0.000 1.125 512 I CA 1.767 63.090 61.300 0.037 0.000 1.392 512 I CB -0.960 37.056 38.000 0.026 0.000 1.065 512 I HN 0.598 nan 8.210 nan 0.000 0.424 513 S N 1.951 117.680 115.700 0.047 0.000 2.381 513 S HA -0.209 4.262 4.470 0.002 0.000 0.230 513 S C 1.940 176.572 174.600 0.052 0.000 1.052 513 S CA 2.330 60.562 58.200 0.054 0.000 1.068 513 S CB -0.649 62.597 63.200 0.077 0.000 0.918 513 S HN 0.546 nan 8.310 nan 0.000 0.448 514 I N 1.495 122.105 120.570 0.067 0.000 2.233 514 I HA -0.139 4.032 4.170 0.002 0.000 0.243 514 I C 2.744 178.878 176.117 0.029 0.000 1.093 514 I CA 0.965 62.290 61.300 0.042 0.000 1.380 514 I CB -0.592 37.451 38.000 0.071 0.000 1.067 514 I HN 0.272 nan 8.210 nan 0.000 0.413 515 A N 0.547 123.392 122.820 0.040 0.000 1.917 515 A HA -0.239 4.082 4.320 0.002 0.000 0.219 515 A C 2.372 179.974 177.584 0.031 0.000 1.182 515 A CA 2.685 54.745 52.037 0.039 0.000 0.633 515 A CB -1.192 17.836 19.000 0.045 0.000 0.819 515 A HN 0.424 nan 8.150 nan 0.000 0.448 516 T N -0.078 114.490 114.554 0.023 0.000 2.904 516 T HA 0.131 4.482 4.350 0.002 0.000 0.267 516 T C 2.168 176.877 174.700 0.016 0.000 1.059 516 T CA 1.178 63.286 62.100 0.013 0.000 1.137 516 T CB -0.318 68.555 68.868 0.009 0.000 0.879 516 T HN 0.596 nan 8.240 nan 0.000 0.467 517 A N 1.001 123.830 122.820 0.015 0.000 1.898 517 A HA -0.010 4.312 4.320 0.002 0.000 0.216 517 A C 2.541 180.131 177.584 0.011 0.000 1.181 517 A CA 1.120 53.162 52.037 0.009 0.000 0.620 517 A CB -0.905 18.090 19.000 -0.008 0.000 0.819 517 A HN 0.348 nan 8.150 nan 0.000 0.442 518 V N 0.137 120.059 119.914 0.013 0.000 2.379 518 V HA -0.225 3.896 4.120 0.002 0.000 0.245 518 V C 2.404 178.517 176.094 0.032 0.000 1.044 518 V CA 1.906 64.218 62.300 0.020 0.000 1.036 518 V CB -0.622 31.213 31.823 0.021 0.000 0.664 518 V HN 0.573 nan 8.190 nan 0.000 0.453 519 I N 0.218 120.810 120.570 0.038 0.000 2.264 519 I HA -0.257 3.914 4.170 0.002 0.000 0.248 519 I C 2.701 178.839 176.117 0.035 0.000 1.111 519 I CA 1.866 63.194 61.300 0.046 0.000 1.382 519 I CB -0.480 37.545 38.000 0.042 0.000 1.060 519 I HN 0.358 nan 8.210 nan 0.000 0.418 520 S N 0.702 116.418 115.700 0.026 0.000 2.368 520 S HA -0.168 4.303 4.470 0.002 0.000 0.225 520 S C 2.209 176.826 174.600 0.029 0.000 1.030 520 S CA 1.346 59.563 58.200 0.027 0.000 0.999 520 S CB -0.206 63.011 63.200 0.029 0.000 0.844 520 S HN 0.448 nan 8.310 nan 0.000 0.459 521 A N 1.886 124.722 122.820 0.027 0.000 1.873 521 A HA 0.084 4.405 4.320 0.002 0.000 0.215 521 A C 2.152 179.753 177.584 0.029 0.000 1.186 521 A CA 1.353 53.406 52.037 0.025 0.000 0.616 521 A CB -0.664 18.349 19.000 0.022 0.000 0.823 521 A HN 0.565 nan 8.150 nan 0.000 0.442 522 I N 0.212 120.802 120.570 0.033 0.000 2.226 522 I HA -0.155 4.016 4.170 0.002 0.000 0.245 522 I C 2.064 178.204 176.117 0.037 0.000 1.100 522 I CA 1.335 62.657 61.300 0.037 0.000 1.374 522 I CB -1.283 36.745 38.000 0.046 0.000 1.057 522 I HN 0.337 nan 8.210 nan 0.000 0.413 523 E N 0.379 120.603 120.200 0.040 0.000 2.371 523 E HA 0.050 4.401 4.350 0.002 0.000 0.194 523 E C 1.458 178.075 176.600 0.028 0.000 1.012 523 E CA 0.714 57.137 56.400 0.039 0.000 0.860 523 E CB -0.124 29.602 29.700 0.044 0.000 0.811 523 E HN 0.527 nan 8.360 nan 0.000 0.502 524 G N 1.956 110.772 108.800 0.026 0.000 2.246 524 G HA2 -0.276 3.685 3.960 0.002 0.000 0.273 524 G HA3 -0.276 3.685 3.960 0.002 0.000 0.273 524 G C 0.126 175.037 174.900 0.018 0.000 1.055 524 G CA 0.365 45.477 45.100 0.021 0.000 0.851 524 G HN 0.239 nan 8.290 nan 0.000 0.500 525 I N 0.771 121.354 120.570 0.023 0.000 2.411 525 I HA 0.289 4.460 4.170 0.002 0.000 0.284 525 I C -2.139 174.003 176.117 0.043 0.000 1.012 525 I CA -2.585 58.726 61.300 0.019 0.000 1.119 525 I CB 2.241 40.248 38.000 0.012 0.000 1.261 525 I HN -0.135 nan 8.210 nan 0.000 0.448 526 P HA 0.084 nan 4.420 nan 0.000 0.270 526 P C -0.620 176.808 177.300 0.214 0.000 1.223 526 P CA -0.154 63.022 63.100 0.127 0.000 0.785 526 P CB 0.753 32.547 31.700 0.158 0.000 0.923 527 V N 1.765 121.790 119.914 0.185 0.000 2.513 527 V HA 0.192 4.314 4.120 0.002 0.000 0.299 527 V C 0.170 176.232 176.094 -0.053 0.000 1.035 527 V CA -0.527 61.842 62.300 0.115 0.000 0.889 527 V CB 1.562 33.411 31.823 0.042 0.000 0.988 527 V HN 0.489 nan 8.190 nan 0.000 0.440 528 D N 3.493 123.772 120.400 -0.202 0.000 2.358 528 D HA 0.065 4.706 4.640 0.002 0.000 0.258 528 D C 1.024 177.151 176.300 -0.290 0.000 1.223 528 D CA 0.074 53.719 54.000 -0.591 0.000 0.886 528 D CB 1.299 41.855 40.800 -0.405 0.000 1.120 528 D HN 0.435 nan 8.370 nan 0.000 0.482 529 Q N 1.910 121.540 119.800 -0.283 0.000 2.436 529 Q HA -0.079 4.262 4.340 0.002 0.000 0.209 529 Q C 1.548 177.481 176.000 -0.112 0.000 0.965 529 Q CA 0.498 56.217 55.803 -0.140 0.000 0.910 529 Q CB -0.172 28.503 28.738 -0.104 0.000 0.980 529 Q HN 0.568 nan 8.270 nan 0.000 0.491 530 S N -1.154 114.459 115.700 -0.145 0.000 2.603 530 S HA 0.137 4.608 4.470 0.002 0.000 0.220 530 S C 0.712 175.273 174.600 -0.066 0.000 0.967 530 S CA -0.382 57.760 58.200 -0.096 0.000 0.920 530 S CB 0.167 63.306 63.200 -0.102 0.000 0.773 530 S HN -0.025 nan 8.310 nan 0.000 0.529 531 V N 1.769 121.645 119.914 -0.062 0.000 2.448 531 V HA 0.795 4.916 4.120 0.002 0.000 0.295 531 V C 0.208 176.292 176.094 -0.016 0.000 1.025 531 V CA -0.705 61.572 62.300 -0.038 0.000 0.859 531 V CB 0.985 32.787 31.823 -0.035 0.000 0.988 531 V HN 0.496 nan 8.190 nan 0.000 0.431 532 A N 6.679 129.496 122.820 -0.006 0.000 2.306 532 A HA 1.027 5.348 4.320 0.002 0.000 0.330 532 A C -0.353 177.231 177.584 0.001 0.000 1.146 532 A CA -0.644 51.399 52.037 0.009 0.000 0.827 532 A CB 1.388 20.400 19.000 0.020 0.000 1.178 532 A HN 1.005 nan 8.150 nan 0.000 0.490 533 M N -0.118 119.487 119.600 0.008 0.000 2.667 533 M HA 0.856 5.337 4.480 0.002 0.000 0.286 533 M C -0.642 175.662 176.300 0.007 0.000 1.270 533 M CA -0.485 54.817 55.300 0.003 0.000 0.826 533 M CB 2.101 34.705 32.600 0.008 0.000 1.743 533 M HN 0.576 nan 8.290 nan 0.000 0.460 534 T N -0.494 114.062 114.554 0.003 0.000 2.889 534 T HA 0.837 5.188 4.350 0.002 0.000 0.315 534 T C -0.996 173.707 174.700 0.005 0.000 1.291 534 T CA 0.420 62.522 62.100 0.003 0.000 1.028 534 T CB 1.928 70.792 68.868 -0.006 0.000 1.235 534 T HN 1.569 nan 8.240 nan 0.000 0.491 535 G N 1.614 110.420 108.800 0.009 0.000 2.321 535 G HA2 0.380 4.341 3.960 0.002 0.000 0.339 535 G HA3 0.380 4.341 3.960 0.002 0.000 0.339 535 G C -1.298 173.613 174.900 0.018 0.000 1.518 535 G CA -0.536 44.570 45.100 0.011 0.000 0.994 535 G HN 0.811 nan 8.290 nan 0.000 0.668 536 S N -0.518 115.193 115.700 0.019 0.000 2.509 536 S HA 0.703 5.174 4.470 0.002 0.000 0.297 536 S C -0.366 174.251 174.600 0.028 0.000 1.118 536 S CA -0.585 57.629 58.200 0.024 0.000 1.074 536 S CB 1.700 64.912 63.200 0.019 0.000 1.038 536 S HN 0.981 nan 8.310 nan 0.000 0.498 537 L N 3.570 124.813 121.223 0.034 0.000 2.296 537 L HA 0.556 4.897 4.340 0.002 0.000 0.286 537 L C 0.335 177.230 176.870 0.042 0.000 1.023 537 L CA -0.061 54.803 54.840 0.040 0.000 0.812 537 L CB 1.299 43.386 42.059 0.046 0.000 1.223 537 L HN 0.758 nan 8.230 nan 0.000 0.421 538 S N 3.372 119.099 115.700 0.044 0.000 2.632 538 S HA 0.242 4.714 4.470 0.002 0.000 0.267 538 S C 1.305 175.939 174.600 0.057 0.000 1.276 538 S CA -0.111 58.116 58.200 0.045 0.000 0.998 538 S CB 1.328 64.553 63.200 0.043 0.000 0.953 538 S HN 0.955 nan 8.310 nan 0.000 0.547 539 V N 0.559 120.505 119.914 0.053 0.000 2.626 539 V HA -0.001 4.120 4.120 0.002 0.000 0.252 539 V C 1.823 177.968 176.094 0.084 0.000 1.067 539 V CA 1.608 63.946 62.300 0.062 0.000 1.081 539 V CB -1.078 30.773 31.823 0.046 0.000 0.686 539 V HN 0.900 nan 8.190 nan 0.000 0.468 540 K N 0.745 121.193 120.400 0.081 0.000 2.486 540 K HA 0.314 4.635 4.320 0.002 0.000 0.194 540 K C 1.379 178.063 176.600 0.139 0.000 1.033 540 K CA 0.700 57.054 56.287 0.111 0.000 1.004 540 K CB -0.019 32.532 32.500 0.086 0.000 0.798 540 K HN 0.827 nan 8.250 nan 0.000 0.495 541 G N 1.296 110.162 108.800 0.109 0.000 2.148 541 G HA2 -0.169 3.792 3.960 0.002 0.000 0.203 541 G HA3 -0.169 3.792 3.960 0.002 0.000 0.203 541 G C -0.514 174.424 174.900 0.064 0.000 0.993 541 G CA -0.478 44.681 45.100 0.099 0.000 0.661 541 G HN 0.152 nan 8.290 nan 0.000 0.518 542 E N 0.100 120.334 120.200 0.057 0.000 2.343 542 E HA 0.475 4.826 4.350 0.002 0.000 0.269 542 E C 0.253 176.873 176.600 0.033 0.000 1.047 542 E CA -0.498 55.926 56.400 0.041 0.000 0.874 542 E CB 2.151 31.874 29.700 0.038 0.000 1.033 542 E HN 0.164 nan 8.360 nan 0.000 0.409 543 V N 4.309 124.238 119.914 0.026 0.000 2.364 543 V HA 0.217 4.338 4.120 0.002 0.000 0.272 543 V C 0.379 176.484 176.094 0.019 0.000 1.036 543 V CA -0.428 61.885 62.300 0.022 0.000 0.880 543 V CB 0.383 32.217 31.823 0.017 0.000 0.991 543 V HN 0.411 nan 8.190 nan 0.000 0.460 544 L N 7.864 129.098 121.223 0.018 0.000 2.360 544 L HA 0.548 4.889 4.340 0.002 0.000 0.271 544 L C -2.030 174.846 176.870 0.010 0.000 1.057 544 L CA -1.857 52.992 54.840 0.015 0.000 0.803 544 L CB 1.590 43.659 42.059 0.016 0.000 1.207 544 L HN 0.401 nan 8.230 nan 0.000 0.445 545 P HA 0.267 nan 4.420 nan 0.000 0.274 545 P C -1.120 176.181 177.300 0.001 0.000 1.256 545 P CA -0.240 62.862 63.100 0.003 0.000 0.795 545 P CB 1.397 33.098 31.700 0.002 0.000 1.038 546 V N -3.886 116.027 119.914 -0.002 0.000 3.188 546 V HA 0.877 4.999 4.120 0.002 0.000 0.305 546 V C -0.022 176.066 176.094 -0.009 0.000 1.232 546 V CA -0.909 61.388 62.300 -0.005 0.000 1.043 546 V CB 1.305 33.125 31.823 -0.005 0.000 1.068 546 V HN 0.725 nan 8.190 nan 0.000 0.439 547 G N -0.307 108.485 108.800 -0.013 0.000 2.562 547 G HA2 0.570 4.531 3.960 0.002 0.000 0.275 547 G HA3 0.570 4.531 3.960 0.002 0.000 0.275 547 G C 0.972 175.860 174.900 -0.020 0.000 1.196 547 G CA -0.135 44.955 45.100 -0.016 0.000 0.908 547 G HN 2.571 nan 8.290 nan 0.000 0.524 548 G N -1.591 107.196 108.800 -0.021 0.000 2.283 548 G HA2 -0.222 3.739 3.960 0.002 0.000 0.280 548 G HA3 -0.222 3.739 3.960 0.002 0.000 0.280 548 G C 1.008 175.895 174.900 -0.022 0.000 1.029 548 G CA 0.524 45.609 45.100 -0.025 0.000 0.840 548 G HN 0.929 nan 8.290 nan 0.000 0.505 549 V N -0.439 119.465 119.914 -0.017 0.000 2.427 549 V HA -0.143 3.978 4.120 0.002 0.000 0.248 549 V C 2.901 178.990 176.094 -0.009 0.000 1.051 549 V CA 2.741 65.033 62.300 -0.013 0.000 1.048 549 V CB -0.508 31.309 31.823 -0.010 0.000 0.666 549 V HN 0.547 nan 8.190 nan 0.000 0.456 550 T N -0.584 113.965 114.554 -0.010 0.000 2.777 550 T HA -0.219 4.132 4.350 0.002 0.000 0.266 550 T C 1.971 176.669 174.700 -0.003 0.000 1.040 550 T CA 1.600 63.697 62.100 -0.005 0.000 1.141 550 T CB -0.128 68.732 68.868 -0.014 0.000 0.868 550 T HN 0.470 nan 8.240 nan 0.000 0.444 551 Q N 1.019 120.810 119.800 -0.014 0.000 2.046 551 Q HA 0.027 4.368 4.340 0.002 0.000 0.200 551 Q C 2.309 178.302 176.000 -0.013 0.000 0.975 551 Q CA 1.285 57.077 55.803 -0.017 0.000 0.836 551 Q CB -0.165 28.555 28.738 -0.030 0.000 0.896 551 Q HN 0.433 nan 8.270 nan 0.000 0.428 552 K N 0.242 120.630 120.400 -0.020 0.000 2.059 552 K HA -0.180 4.141 4.320 0.002 0.000 0.212 552 K C 2.000 178.601 176.600 0.001 0.000 1.050 552 K CA 1.584 57.859 56.287 -0.020 0.000 0.927 552 K CB -0.341 32.146 32.500 -0.023 0.000 0.714 552 K HN 0.216 nan 8.250 nan 0.000 0.447 553 I N 0.860 121.439 120.570 0.014 0.000 2.286 553 I HA -0.215 3.956 4.170 0.002 0.000 0.245 553 I C 2.100 178.258 176.117 0.069 0.000 1.104 553 I CA 1.229 62.547 61.300 0.031 0.000 1.397 553 I CB -0.270 37.749 38.000 0.032 0.000 1.072 553 I HN 0.188 nan 8.210 nan 0.000 0.417 554 E N 1.121 121.379 120.200 0.097 0.000 2.110 554 E HA -0.207 4.144 4.350 0.002 0.000 0.193 554 E C 2.305 178.975 176.600 0.117 0.000 0.988 554 E CA 1.313 57.821 56.400 0.179 0.000 0.804 554 E CB -0.162 29.607 29.700 0.116 0.000 0.745 554 E HN 0.509 nan 8.360 nan 0.000 0.458 555 A N 1.032 123.883 122.820 0.053 0.000 1.969 555 A HA -0.023 4.298 4.320 0.002 0.000 0.218 555 A C 2.294 179.906 177.584 0.047 0.000 1.169 555 A CA 1.406 53.464 52.037 0.034 0.000 0.635 555 A CB -0.377 18.616 19.000 -0.013 0.000 0.810 555 A HN 0.289 nan 8.150 nan 0.000 0.445 556 A N -0.141 122.701 122.820 0.037 0.000 1.968 556 A HA 0.054 4.375 4.320 0.002 0.000 0.217 556 A C 2.047 179.642 177.584 0.018 0.000 1.169 556 A CA 1.173 53.232 52.037 0.037 0.000 0.638 556 A CB -0.479 18.532 19.000 0.018 0.000 0.812 556 A HN 0.468 nan 8.150 nan 0.000 0.446 557 I N -0.915 119.652 120.570 -0.005 0.000 2.113 557 I HA -0.316 3.855 4.170 0.002 0.000 0.238 557 I C 2.690 178.785 176.117 -0.037 0.000 1.070 557 I CA 1.674 62.929 61.300 -0.076 0.000 1.332 557 I CB -0.448 37.420 38.000 -0.220 0.000 1.044 557 I HN 0.261 nan 8.210 nan 0.000 0.402 558 Q N 0.553 120.367 119.800 0.023 0.000 2.182 558 Q HA -0.273 4.068 4.340 0.002 0.000 0.213 558 Q C 1.981 178.020 176.000 0.065 0.000 1.000 558 Q CA 2.592 58.428 55.803 0.055 0.000 0.889 558 Q CB -0.468 28.318 28.738 0.080 0.000 0.932 558 Q HN 0.628 nan 8.270 nan 0.000 0.415 559 A N -1.991 120.883 122.820 0.090 0.000 2.251 559 A HA 0.434 4.755 4.320 0.002 0.000 0.209 559 A C 1.472 179.069 177.584 0.021 0.000 1.187 559 A CA 0.862 52.981 52.037 0.137 0.000 0.823 559 A CB -0.220 18.966 19.000 0.309 0.000 0.846 559 A HN 0.521 nan 8.150 nan 0.000 0.486 560 G N -1.298 107.498 108.800 -0.006 0.000 2.176 560 G HA2 -0.213 3.749 3.960 0.002 0.000 0.253 560 G HA3 -0.213 3.749 3.960 0.002 0.000 0.253 560 G C 0.135 175.010 174.900 -0.042 0.000 0.979 560 G CA 0.212 45.288 45.100 -0.040 0.000 0.641 560 G HN 0.420 nan 8.290 nan 0.000 0.530 561 L N 0.004 121.213 121.223 -0.023 0.000 2.461 561 L HA 0.395 4.736 4.340 0.002 0.000 0.272 561 L C 1.702 178.551 176.870 -0.036 0.000 1.197 561 L CA -0.273 54.552 54.840 -0.025 0.000 0.836 561 L CB 0.529 42.589 42.059 0.002 0.000 1.105 561 L HN -0.110 nan 8.230 nan 0.000 0.477 562 K N 1.160 121.535 120.400 -0.041 0.000 2.244 562 K HA 0.211 4.532 4.320 0.002 0.000 0.200 562 K C 0.024 176.599 176.600 -0.040 0.000 1.052 562 K CA 0.909 57.171 56.287 -0.041 0.000 0.980 562 K CB 0.204 32.680 32.500 -0.040 0.000 0.838 562 K HN 0.432 nan 8.250 nan 0.000 0.481 563 K N 0.217 120.593 120.400 -0.041 0.000 2.318 563 K HA 0.462 4.783 4.320 0.002 0.000 0.249 563 K C -1.375 175.201 176.600 -0.040 0.000 0.942 563 K CA -0.683 55.577 56.287 -0.045 0.000 0.808 563 K CB 3.175 35.645 32.500 -0.050 0.000 1.189 563 K HN -0.211 nan 8.250 nan 0.000 0.428 564 V N 4.535 124.422 119.914 -0.044 0.000 2.525 564 V HA 0.469 4.590 4.120 0.002 0.000 0.299 564 V C -1.171 174.893 176.094 -0.050 0.000 1.034 564 V CA -0.676 61.602 62.300 -0.035 0.000 0.863 564 V CB 1.081 32.891 31.823 -0.022 0.000 0.999 564 V HN 0.652 nan 8.190 nan 0.000 0.423 565 I N 8.172 128.715 120.570 -0.046 0.000 2.342 565 I HA 0.493 4.664 4.170 0.002 0.000 0.291 565 I C 0.120 176.219 176.117 -0.029 0.000 1.010 565 I CA -0.229 61.041 61.300 -0.051 0.000 1.308 565 I CB 1.204 39.181 38.000 -0.038 0.000 1.400 565 I HN 0.679 nan 8.210 nan 0.000 0.488 566 I N 4.611 125.163 120.570 -0.030 0.000 3.042 566 I HA 0.676 4.847 4.170 0.002 0.000 0.310 566 I C -2.858 173.252 176.117 -0.012 0.000 1.117 566 I CA -2.918 58.372 61.300 -0.017 0.000 1.003 566 I CB 2.126 40.116 38.000 -0.017 0.000 1.228 566 I HN 0.177 nan 8.210 nan 0.000 0.443 567 P HA 0.087 nan 4.420 nan 0.000 0.271 567 P C 0.266 177.564 177.300 -0.002 0.000 1.216 567 P CA -0.336 62.763 63.100 -0.001 0.000 0.771 567 P CB 0.833 32.535 31.700 0.003 0.000 0.864 568 K N 3.120 123.521 120.400 0.001 0.000 2.077 568 K HA -0.293 4.028 4.320 0.002 0.000 0.213 568 K C 0.730 177.331 176.600 0.001 0.000 1.051 568 K CA 2.081 58.368 56.287 0.001 0.000 0.929 568 K CB -0.437 32.067 32.500 0.007 0.000 0.715 568 K HN 0.347 nan 8.250 nan 0.000 0.451 569 D N 0.524 120.926 120.400 0.003 0.000 2.309 569 D HA -0.090 4.552 4.640 0.002 0.000 0.212 569 D C 0.870 177.170 176.300 0.000 0.000 0.968 569 D CA 0.877 54.879 54.000 0.003 0.000 0.882 569 D CB -0.319 40.484 40.800 0.005 0.000 0.918 569 D HN 0.442 nan 8.370 nan 0.000 0.503 570 N N -0.138 118.561 118.700 -0.002 0.000 2.461 570 N HA 0.103 4.845 4.740 0.002 0.000 0.188 570 N C 1.651 177.158 175.510 -0.005 0.000 1.134 570 N CA -0.209 52.839 53.050 -0.004 0.000 0.878 570 N CB 0.450 38.934 38.487 -0.005 0.000 0.972 570 N HN 0.149 nan 8.380 nan 0.000 0.456 571 I N 1.562 122.129 120.570 -0.004 0.000 2.118 571 I HA -0.313 3.859 4.170 0.002 0.000 0.241 571 I C 1.881 177.996 176.117 -0.004 0.000 1.070 571 I CA 1.385 62.682 61.300 -0.005 0.000 1.327 571 I CB -0.328 37.670 38.000 -0.004 0.000 1.034 571 I HN 0.324 nan 8.210 nan 0.000 0.405 572 D N -0.193 120.206 120.400 -0.003 0.000 2.384 572 D HA -0.197 4.444 4.640 0.002 0.000 0.222 572 D C 1.066 177.364 176.300 -0.004 0.000 0.976 572 D CA 0.984 54.982 54.000 -0.003 0.000 0.915 572 D CB -0.534 40.265 40.800 -0.002 0.000 0.896 572 D HN 0.365 nan 8.370 nan 0.000 0.523 573 D N -0.115 120.282 120.400 -0.005 0.000 2.398 573 D HA 0.064 4.705 4.640 0.002 0.000 0.210 573 D C -0.026 176.270 176.300 -0.006 0.000 1.094 573 D CA -0.114 53.882 54.000 -0.006 0.000 0.839 573 D CB 1.189 41.985 40.800 -0.007 0.000 0.963 573 D HN 0.089 nan 8.370 nan 0.000 0.506 574 V N 2.241 122.152 119.914 -0.004 0.000 2.370 574 V HA 0.075 4.196 4.120 0.002 0.000 0.257 574 V C 0.795 176.887 176.094 -0.002 0.000 1.064 574 V CA -0.068 62.231 62.300 -0.002 0.000 0.975 574 V CB 0.638 32.462 31.823 0.001 0.000 1.067 574 V HN 0.007 nan 8.190 nan 0.000 0.485 575 L N 6.221 127.440 121.223 -0.006 0.000 2.796 575 L HA 0.292 4.633 4.340 0.002 0.000 0.235 575 L C 0.000 176.864 176.870 -0.011 0.000 1.344 575 L CA 0.087 54.921 54.840 -0.010 0.000 1.245 575 L CB 0.082 42.131 42.059 -0.017 0.000 1.556 575 L HN 0.437 nan 8.230 nan 0.000 0.423 576 L N 1.344 122.569 121.223 0.004 0.000 2.367 576 L HA 0.198 4.539 4.340 0.002 0.000 0.275 576 L C 0.551 177.430 176.870 0.015 0.000 1.129 576 L CA 0.329 55.182 54.840 0.021 0.000 0.839 576 L CB 0.470 42.558 42.059 0.048 0.000 1.133 576 L HN 0.370 nan 8.230 nan 0.000 0.453 577 D N 2.571 122.978 120.400 0.013 0.000 2.589 577 D HA 0.307 4.949 4.640 0.002 0.000 0.268 577 D C 0.565 176.880 176.300 0.025 0.000 1.182 577 D CA -0.128 53.874 54.000 0.002 0.000 1.087 577 D CB 0.569 41.352 40.800 -0.029 0.000 1.186 577 D HN 0.381 nan 8.370 nan 0.000 0.620 578 A N -0.936 121.894 122.820 0.017 0.000 2.206 578 A HA -0.049 4.272 4.320 0.002 0.000 0.211 578 A C 1.692 179.303 177.584 0.044 0.000 1.158 578 A CA 0.671 52.723 52.037 0.025 0.000 0.761 578 A CB -0.421 18.587 19.000 0.013 0.000 0.801 578 A HN 0.396 nan 8.150 nan 0.000 0.473 579 E N -0.492 119.749 120.200 0.069 0.000 2.045 579 E HA -0.021 4.331 4.350 0.002 0.000 0.190 579 E C 1.338 178.061 176.600 0.204 0.000 0.968 579 E CA 0.958 57.438 56.400 0.135 0.000 0.813 579 E CB -0.366 29.437 29.700 0.171 0.000 0.780 579 E HN 0.817 nan 8.360 nan 0.000 0.455 580 H N 0.267 119.334 119.070 -0.005 0.000 2.551 580 H HA 0.148 4.705 4.556 0.002 0.000 0.266 580 H C 0.099 175.422 175.328 -0.008 0.000 0.964 580 H CA -0.095 55.949 56.048 -0.006 0.000 1.180 580 H CB 0.586 30.344 29.762 -0.007 0.000 1.408 580 H HN 0.048 nan 8.280 nan 0.000 0.563 581 E N 0.782 121.040 120.200 0.097 0.000 1.774 581 E HA 0.063 4.415 4.350 0.002 0.000 0.265 581 E C 0.476 177.088 176.600 0.021 0.000 1.207 581 E CA -0.069 56.357 56.400 0.044 0.000 1.054 581 E CB 0.223 29.942 29.700 0.032 0.000 1.074 581 E HN 0.654 nan 8.360 nan 0.000 0.433 582 G N 2.358 111.159 108.800 0.002 0.000 3.751 582 G HA2 -0.160 3.801 3.960 0.002 0.000 0.216 582 G HA3 -0.160 3.801 3.960 0.002 0.000 0.216 582 G C 1.043 175.922 174.900 -0.036 0.000 0.911 582 G CA -0.443 44.649 45.100 -0.014 0.000 0.869 582 G HN 0.198 nan 8.290 nan 0.000 0.462 583 K N 0.082 120.442 120.400 -0.066 0.000 2.296 583 K HA 0.361 4.683 4.320 0.002 0.000 0.200 583 K C 0.610 177.159 176.600 -0.085 0.000 1.048 583 K CA 0.513 56.736 56.287 -0.106 0.000 0.966 583 K CB 1.074 33.440 32.500 -0.224 0.000 0.754 583 K HN 0.471 nan 8.250 nan 0.000 0.466 584 I N 0.716 121.248 120.570 -0.063 0.000 2.827 584 I HA 0.092 4.263 4.170 0.002 0.000 0.298 584 I C -1.436 174.658 176.117 -0.039 0.000 1.235 584 I CA -0.878 60.392 61.300 -0.051 0.000 1.021 584 I CB 2.915 40.884 38.000 -0.051 0.000 1.259 584 I HN -0.184 nan 8.210 nan 0.000 0.427 585 E N 4.541 124.717 120.200 -0.040 0.000 2.129 585 E HA 0.287 4.638 4.350 0.002 0.000 0.283 585 E C -1.121 175.447 176.600 -0.053 0.000 1.080 585 E CA -0.182 56.191 56.400 -0.044 0.000 0.867 585 E CB 0.897 30.569 29.700 -0.046 0.000 1.056 585 E HN 0.292 nan 8.360 nan 0.000 0.404 586 V N 6.427 126.313 119.914 -0.048 0.000 2.432 586 V HA 0.236 4.357 4.120 0.002 0.000 0.271 586 V C 0.261 176.308 176.094 -0.078 0.000 1.046 586 V CA -0.271 61.998 62.300 -0.052 0.000 0.945 586 V CB 0.622 32.426 31.823 -0.031 0.000 0.992 586 V HN 0.586 nan 8.190 nan 0.000 0.471 587 I N 8.076 128.580 120.570 -0.109 0.000 2.390 587 I HA 0.379 4.551 4.170 0.002 0.000 0.283 587 I C -2.479 173.567 176.117 -0.118 0.000 1.016 587 I CA -1.813 59.382 61.300 -0.177 0.000 1.151 587 I CB 2.061 39.854 38.000 -0.345 0.000 1.293 587 I HN 0.479 nan 8.210 nan 0.000 0.458 588 P HA 0.333 nan 4.420 nan 0.000 0.285 588 P C -0.987 176.302 177.300 -0.018 0.000 1.259 588 P CA -0.443 62.635 63.100 -0.037 0.000 0.794 588 P CB 1.362 33.049 31.700 -0.022 0.000 0.940 589 V N -0.545 119.367 119.914 -0.002 0.000 2.925 589 V HA 0.634 4.755 4.120 0.002 0.000 0.311 589 V C 0.355 176.460 176.094 0.017 0.000 1.104 589 V CA -0.277 62.035 62.300 0.020 0.000 0.954 589 V CB 1.732 33.574 31.823 0.031 0.000 1.022 589 V HN 0.386 nan 8.190 nan 0.000 0.427 590 S N 1.918 117.631 115.700 0.022 0.000 2.599 590 S HA 0.470 4.941 4.470 0.002 0.000 0.236 590 S C 0.559 175.171 174.600 0.020 0.000 1.077 590 S CA 0.106 58.318 58.200 0.020 0.000 0.906 590 S CB 0.139 63.352 63.200 0.022 0.000 0.804 590 S HN 0.889 nan 8.310 nan 0.000 0.497 591 R N -0.311 120.198 120.500 0.016 0.000 2.774 591 R HA 0.475 4.817 4.340 0.002 0.000 0.272 591 R C -0.037 176.256 176.300 -0.011 0.000 1.000 591 R CA -0.720 55.385 56.100 0.009 0.000 0.906 591 R CB 0.483 30.787 30.300 0.007 0.000 1.227 591 R HN 0.016 nan 8.270 nan 0.000 0.468 592 I N 2.396 122.957 120.570 -0.016 0.000 2.423 592 I HA -0.274 3.897 4.170 0.002 0.000 0.254 592 I C 1.711 177.730 176.117 -0.163 0.000 1.151 592 I CA 1.575 62.844 61.300 -0.051 0.000 1.421 592 I CB -0.384 37.612 38.000 -0.006 0.000 1.079 592 I HN 0.741 nan 8.210 nan 0.000 0.431 593 N N 0.408 118.994 118.700 -0.191 0.000 2.188 593 N HA -0.223 4.518 4.740 0.002 0.000 0.184 593 N C 1.551 176.937 175.510 -0.207 0.000 1.018 593 N CA 1.606 54.459 53.050 -0.329 0.000 0.858 593 N CB -0.814 37.503 38.487 -0.284 0.000 0.989 593 N HN 0.498 nan 8.380 nan 0.000 0.426 594 E N 0.508 120.648 120.200 -0.100 0.000 2.153 594 E HA -0.077 4.274 4.350 0.002 0.000 0.194 594 E C 2.041 178.670 176.600 0.049 0.000 0.988 594 E CA 1.057 57.438 56.400 -0.031 0.000 0.811 594 E CB 0.026 29.761 29.700 0.057 0.000 0.746 594 E HN 0.158 nan 8.360 nan 0.000 0.466 595 V N 1.533 121.454 119.914 0.012 0.000 2.270 595 V HA -0.256 3.865 4.120 0.002 0.000 0.245 595 V C 2.321 178.403 176.094 -0.020 0.000 1.043 595 V CA 1.500 63.816 62.300 0.027 0.000 1.014 595 V CB -0.498 31.322 31.823 -0.004 0.000 0.645 595 V HN 0.267 nan 8.190 nan 0.000 0.447 596 L N -0.450 120.703 121.223 -0.118 0.000 2.042 596 L HA -0.172 4.170 4.340 0.002 0.000 0.210 596 L C 2.758 179.552 176.870 -0.127 0.000 1.076 596 L CA 1.453 56.204 54.840 -0.149 0.000 0.749 596 L CB -0.720 41.162 42.059 -0.296 0.000 0.893 596 L HN 0.328 nan 8.230 nan 0.000 0.432 597 E N -0.167 119.925 120.200 -0.179 0.000 2.160 597 E HA -0.221 4.130 4.350 0.002 0.000 0.195 597 E C 1.871 178.343 176.600 -0.214 0.000 0.991 597 E CA 1.526 57.786 56.400 -0.234 0.000 0.810 597 E CB -0.106 29.372 29.700 -0.371 0.000 0.742 597 E HN 0.655 nan 8.360 nan 0.000 0.466 598 H N -1.663 117.390 119.070 -0.028 0.000 2.592 598 H HA 0.036 4.593 4.556 0.002 0.000 0.265 598 H C 1.763 177.094 175.328 0.006 0.000 0.955 598 H CA 0.630 56.673 56.048 -0.009 0.000 1.175 598 H CB 0.832 30.584 29.762 -0.016 0.000 1.433 598 H HN 0.065 nan 8.280 nan 0.000 0.537 599 V N -2.309 117.665 119.914 0.100 0.000 3.484 599 V HA 0.241 4.362 4.120 0.002 0.000 0.252 599 V C 0.534 176.700 176.094 0.119 0.000 1.282 599 V CA -0.145 62.203 62.300 0.081 0.000 1.104 599 V CB 0.121 31.970 31.823 0.044 0.000 0.868 599 V HN 0.039 nan 8.190 nan 0.000 0.457 600 L N 2.252 123.524 121.223 0.081 0.000 2.426 600 L HA 0.326 4.667 4.340 0.002 0.000 0.271 600 L C 0.601 177.542 176.870 0.119 0.000 1.169 600 L CA 0.215 55.107 54.840 0.087 0.000 0.836 600 L CB 0.794 42.857 42.059 0.006 0.000 1.112 600 L HN 0.391 nan 8.230 nan 0.000 0.465 601 E N 2.107 122.360 120.200 0.088 0.000 2.415 601 E HA -0.033 4.318 4.350 0.002 0.000 0.263 601 E C -0.740 175.778 176.600 -0.137 0.000 0.995 601 E CA -0.658 55.635 56.400 -0.179 0.000 0.915 601 E CB 0.595 30.030 29.700 -0.442 0.000 0.951 601 E HN 0.368 nan 8.360 nan 0.000 0.449 602 D N 2.372 122.684 120.400 -0.146 0.000 2.423 602 D HA 0.359 5.000 4.640 0.002 0.000 0.238 602 D C 0.342 176.580 176.300 -0.104 0.000 1.142 602 D CA 0.841 54.784 54.000 -0.095 0.000 0.884 602 D CB 1.330 42.086 40.800 -0.074 0.000 1.199 602 D HN 0.655 nan 8.370 nan 0.000 0.438 603 G N 0.643 109.402 108.800 -0.068 0.000 2.359 603 G HA2 -0.070 3.891 3.960 0.002 0.000 0.293 603 G HA3 -0.070 3.891 3.960 0.002 0.000 0.293 603 G C 0.386 175.264 174.900 -0.037 0.000 1.300 603 G CA -0.685 44.381 45.100 -0.057 0.000 0.888 603 G HN 0.253 nan 8.290 nan 0.000 0.541 604 K N -0.151 120.232 120.400 -0.028 0.000 2.209 604 K HA -0.054 4.268 4.320 0.002 0.000 0.204 604 K C 2.323 178.917 176.600 -0.008 0.000 1.048 604 K CA 1.368 57.645 56.287 -0.016 0.000 0.940 604 K CB -0.101 32.391 32.500 -0.013 0.000 0.729 604 K HN 0.463 nan 8.250 nan 0.000 0.451 605 K N 0.888 121.282 120.400 -0.011 0.000 2.031 605 K HA -0.086 4.235 4.320 0.002 0.000 0.205 605 K C 2.198 178.799 176.600 0.002 0.000 1.049 605 K CA 0.745 57.032 56.287 -0.000 0.000 0.939 605 K CB -0.043 32.456 32.500 -0.002 0.000 0.717 605 K HN 0.025 nan 8.250 nan 0.000 0.438 606 K N 1.237 121.630 120.400 -0.013 0.000 2.032 606 K HA -0.181 4.141 4.320 0.002 0.000 0.209 606 K C 1.733 178.325 176.600 -0.013 0.000 1.048 606 K CA 1.603 57.878 56.287 -0.019 0.000 0.927 606 K CB -0.033 32.446 32.500 -0.036 0.000 0.712 606 K HN 0.082 nan 8.250 nan 0.000 0.441 607 N N 0.799 119.492 118.700 -0.011 0.000 2.120 607 N HA -0.162 4.579 4.740 0.002 0.000 0.188 607 N C 1.815 177.336 175.510 0.018 0.000 1.024 607 N CA 0.779 53.828 53.050 -0.002 0.000 0.852 607 N CB -0.361 38.122 38.487 -0.007 0.000 1.003 607 N HN 0.162 nan 8.380 nan 0.000 0.424 608 R N 0.766 121.279 120.500 0.022 0.000 2.103 608 R HA -0.098 4.244 4.340 0.002 0.000 0.242 608 R C 2.012 178.353 176.300 0.067 0.000 1.142 608 R CA 0.844 56.966 56.100 0.037 0.000 0.960 608 R CB -0.754 29.565 30.300 0.032 0.000 0.858 608 R HN 0.243 nan 8.270 nan 0.000 0.439 609 L N 0.148 121.416 121.223 0.074 0.000 2.095 609 L HA -0.025 4.317 4.340 0.002 0.000 0.204 609 L C 2.131 179.119 176.870 0.197 0.000 1.080 609 L CA 1.460 56.382 54.840 0.136 0.000 0.759 609 L CB -0.314 41.804 42.059 0.099 0.000 0.914 609 L HN 0.033 nan 8.230 nan 0.000 0.439 610 M N -0.644 119.005 119.600 0.081 0.000 2.394 610 M HA -0.031 4.450 4.480 0.002 0.000 0.264 610 M C 2.198 178.569 176.300 0.118 0.000 1.073 610 M CA 1.321 56.649 55.300 0.046 0.000 1.111 610 M CB -1.280 31.293 32.600 -0.046 0.000 1.401 610 M HN 0.530 nan 8.290 nan 0.000 0.448 611 S N -0.613 115.150 115.700 0.105 0.000 2.527 611 S HA 0.015 4.486 4.470 0.002 0.000 0.222 611 S C 1.708 176.378 174.600 0.116 0.000 0.985 611 S CA 0.299 58.554 58.200 0.092 0.000 0.921 611 S CB -0.169 63.064 63.200 0.054 0.000 0.772 611 S HN 0.427 nan 8.310 nan 0.000 0.529 612 K N 0.608 121.107 120.400 0.166 0.000 2.228 612 K HA 0.153 4.474 4.320 0.002 0.000 0.202 612 K C -0.351 176.292 176.600 0.071 0.000 1.051 612 K CA 0.676 57.035 56.287 0.120 0.000 0.960 612 K CB -0.120 32.440 32.500 0.100 0.000 0.743 612 K HN 0.461 nan 8.250 nan 0.000 0.458 613 F N 1.786 121.733 119.950 -0.005 0.000 2.441 613 F HA 0.300 4.828 4.527 0.002 0.000 0.337 613 F C 0.252 176.015 175.800 -0.061 0.000 1.182 613 F CA -0.521 57.406 58.000 -0.123 0.000 1.279 613 F CB 0.338 39.190 39.000 -0.247 0.000 1.614 613 F HN -0.187 nan 8.300 nan 0.000 0.574 614 K N 0.000 120.481 120.400 0.135 0.000 2.780 614 K HA 0.000 4.321 4.320 0.002 0.000 0.191 614 K CA 0.000 56.342 56.287 0.092 0.000 0.838 614 K CB 0.000 32.546 32.500 0.076 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543