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 3oaz_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.626 176.600 0.044 0.000 1.382 1 E CA 0.000 56.416 56.400 0.026 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 V N 1.748 121.681 119.914 0.032 0.000 2.740 2 V HA 0.385 4.506 4.120 0.001 0.000 0.303 2 V C -0.067 176.074 176.094 0.078 0.000 1.054 2 V CA 0.135 62.476 62.300 0.069 0.000 1.106 2 V CB 0.730 32.490 31.823 -0.105 0.000 0.957 2 V HN 0.171 nan 8.190 nan 0.000 0.486 3 Q N 3.122 123.014 119.800 0.154 0.000 2.416 3 Q HA 0.780 5.121 4.340 0.001 0.000 0.281 3 Q C -1.682 174.417 176.000 0.164 0.000 1.067 3 Q CA -0.847 55.029 55.803 0.122 0.000 0.809 3 Q CB 2.697 31.486 28.738 0.086 0.000 1.418 3 Q HN 0.730 nan 8.270 nan 0.000 0.411 4 L N 0.435 121.730 121.223 0.120 0.000 2.371 4 L HA 0.739 5.079 4.340 0.001 0.000 0.262 4 L C -1.120 175.799 176.870 0.081 0.000 1.006 4 L CA -0.803 54.090 54.840 0.088 0.000 0.818 4 L CB 2.392 44.484 42.059 0.054 0.000 1.354 4 L HN 0.340 nan 8.230 nan 0.000 0.415 5 V N 0.906 120.860 119.914 0.067 0.000 2.567 5 V HA 0.390 4.511 4.120 0.001 0.000 0.298 5 V C -0.896 175.259 176.094 0.102 0.000 1.047 5 V CA -0.717 61.637 62.300 0.089 0.000 0.880 5 V CB 1.918 33.791 31.823 0.083 0.000 1.009 5 V HN 0.694 nan 8.190 nan 0.000 0.429 6 E N 2.109 122.388 120.200 0.132 0.000 2.301 6 E HA 0.694 5.045 4.350 0.001 0.000 0.275 6 E C -0.383 176.302 176.600 0.141 0.000 1.030 6 E CA -0.064 56.451 56.400 0.192 0.000 0.852 6 E CB 1.347 31.210 29.700 0.272 0.000 1.060 6 E HN 0.619 nan 8.360 nan 0.000 0.401 7 S N 0.914 116.692 115.700 0.131 0.000 2.568 7 S HA 0.883 5.353 4.470 0.001 0.000 0.293 7 S C -0.201 174.418 174.600 0.032 0.000 1.089 7 S CA -0.312 57.927 58.200 0.065 0.000 0.945 7 S CB 1.847 65.070 63.200 0.038 0.000 1.077 7 S HN 0.868 nan 8.310 nan 0.000 0.485 8 G N 0.044 108.842 108.800 -0.003 0.000 2.662 8 G HA2 0.455 4.416 3.960 0.001 0.000 0.686 8 G HA3 0.455 4.416 3.960 0.001 0.000 0.686 8 G C -0.114 174.752 174.900 -0.057 0.000 1.271 8 G CA -0.249 44.823 45.100 -0.047 0.000 0.816 8 G HN 1.847 nan 8.290 nan 0.000 0.608 9 G N -1.560 107.186 108.800 -0.091 0.000 2.346 9 G HA2 0.654 4.615 3.960 0.001 0.000 0.294 9 G HA3 0.654 4.615 3.960 0.001 0.000 0.294 9 G C 0.798 175.656 174.900 -0.069 0.000 1.294 9 G CA 1.217 46.267 45.100 -0.083 0.000 0.962 9 G HN 3.156 nan 8.290 nan 0.000 0.508 10 G N -1.743 107.027 108.800 -0.050 0.000 2.512 10 G HA2 0.285 4.246 3.960 0.001 0.000 0.210 10 G HA3 0.285 4.246 3.960 0.001 0.000 0.210 10 G C -0.469 174.399 174.900 -0.053 0.000 1.295 10 G CA -0.032 45.041 45.100 -0.045 0.000 0.934 10 G HN 1.537 nan 8.290 nan 0.000 0.554 11 L N 0.078 121.266 121.223 -0.059 0.000 2.326 11 L HA 0.652 4.993 4.340 0.001 0.000 0.278 11 L C 0.317 177.136 176.870 -0.084 0.000 1.092 11 L CA -0.631 54.169 54.840 -0.067 0.000 0.810 11 L CB 1.598 43.611 42.059 -0.078 0.000 1.153 11 L HN 0.557 nan 8.230 nan 0.000 0.439 12 V N 2.819 122.686 119.914 -0.079 0.000 2.760 12 V HA 0.368 4.489 4.120 0.001 0.000 0.309 12 V C -0.272 175.774 176.094 -0.080 0.000 1.077 12 V CA -1.173 61.080 62.300 -0.079 0.000 0.910 12 V CB 2.039 33.823 31.823 -0.065 0.000 1.008 12 V HN 0.596 nan 8.190 nan 0.000 0.424 13 K N 2.344 122.680 120.400 -0.107 0.000 2.237 13 K HA 0.663 4.984 4.320 0.001 0.000 0.270 13 K C 0.415 177.016 176.600 0.003 0.000 1.015 13 K CA -0.125 56.105 56.287 -0.095 0.000 0.949 13 K CB 1.036 33.398 32.500 -0.228 0.000 0.976 13 K HN 0.913 nan 8.250 nan 0.000 0.472 14 A N 1.407 124.240 122.820 0.022 0.000 2.587 14 A HA 0.295 4.616 4.320 0.001 0.000 0.235 14 A C 1.306 178.933 177.584 0.072 0.000 1.044 14 A CA 1.012 53.077 52.037 0.046 0.000 0.754 14 A CB -0.840 18.188 19.000 0.047 0.000 0.968 14 A HN 0.953 nan 8.150 nan 0.000 0.509 15 G N 1.384 110.222 108.800 0.063 0.000 2.217 15 G HA2 -0.011 3.949 3.960 0.001 0.000 0.246 15 G HA3 -0.011 3.949 3.960 0.001 0.000 0.246 15 G C 1.013 175.952 174.900 0.065 0.000 0.990 15 G CA 0.562 45.701 45.100 0.066 0.000 0.627 15 G HN 1.988 nan 8.290 nan 0.000 0.522 16 G N -0.323 108.517 108.800 0.066 0.000 2.588 16 G HA2 0.595 4.556 3.960 0.001 0.000 0.281 16 G HA3 0.595 4.556 3.960 0.001 0.000 0.281 16 G C 0.032 174.936 174.900 0.007 0.000 1.236 16 G CA 0.752 45.885 45.100 0.056 0.000 0.969 16 G HN 0.945 nan 8.290 nan 0.000 0.504 17 S N -1.340 114.350 115.700 -0.017 0.000 2.566 17 S HA 0.699 5.170 4.470 0.001 0.000 0.298 17 S C -1.216 173.318 174.600 -0.109 0.000 1.083 17 S CA -0.431 57.725 58.200 -0.073 0.000 0.978 17 S CB 1.822 64.982 63.200 -0.067 0.000 1.073 17 S HN 0.620 nan 8.310 nan 0.000 0.491 18 L N 2.346 123.459 121.223 -0.184 0.000 2.513 18 L HA 0.624 4.965 4.340 0.001 0.000 0.261 18 L C -2.079 174.623 176.870 -0.281 0.000 0.945 18 L CA -0.445 54.268 54.840 -0.212 0.000 0.848 18 L CB 1.601 43.516 42.059 -0.239 0.000 1.334 18 L HN 0.543 nan 8.230 nan 0.000 0.407 19 I N 5.429 125.863 120.570 -0.227 0.000 2.406 19 I HA 0.461 4.632 4.170 0.001 0.000 0.290 19 I C -0.408 175.583 176.117 -0.210 0.000 0.999 19 I CA -0.498 60.664 61.300 -0.229 0.000 1.124 19 I CB 1.443 39.358 38.000 -0.143 0.000 1.289 19 I HN 0.523 nan 8.210 nan 0.000 0.441 20 L N 3.967 125.011 121.223 -0.298 0.000 2.334 20 L HA 0.635 4.976 4.340 0.001 0.000 0.272 20 L C 0.378 177.234 176.870 -0.023 0.000 1.020 20 L CA -0.485 54.216 54.840 -0.232 0.000 0.812 20 L CB 1.858 43.618 42.059 -0.498 0.000 1.264 20 L HN 0.587 nan 8.230 nan 0.000 0.439 21 S N 0.142 115.906 115.700 0.107 0.000 2.599 21 S HA 0.619 5.090 4.470 0.001 0.000 0.294 21 S C -1.386 173.370 174.600 0.260 0.000 1.094 21 S CA -0.508 57.753 58.200 0.102 0.000 0.931 21 S CB 1.803 64.963 63.200 -0.066 0.000 1.093 21 S HN 0.717 nan 8.310 nan 0.000 0.488 22 c N 3.089 121.790 118.600 0.169 0.000 2.397 22 c HA 0.900 5.471 4.570 0.001 0.000 0.325 22 c C 0.422 174.590 174.090 0.131 0.000 1.201 22 c CA 0.067 56.456 56.329 0.099 0.000 1.377 22 c CB -0.135 42.294 42.510 -0.135 0.000 2.038 22 c HN 0.996 nan 8.230 nan 0.000 0.457 23 G N 3.476 112.365 108.800 0.148 0.000 2.568 23 G HA2 0.805 4.766 3.960 0.001 0.000 0.313 23 G HA3 0.805 4.766 3.960 0.001 0.000 0.313 23 G C -0.741 174.124 174.900 -0.059 0.000 1.227 23 G CA -0.017 45.144 45.100 0.102 0.000 0.979 23 G HN 1.705 nan 8.290 nan 0.000 0.486 24 V N -2.169 117.623 119.914 -0.203 0.000 3.160 24 V HA 0.966 5.086 4.120 0.001 0.000 0.310 24 V C -0.361 175.614 176.094 -0.198 0.000 1.181 24 V CA -0.479 61.686 62.300 -0.226 0.000 1.047 24 V CB 1.589 33.044 31.823 -0.614 0.000 1.068 24 V HN 1.499 nan 8.190 nan 0.000 0.441 25 S N 0.661 116.313 115.700 -0.080 0.000 2.540 25 S HA 0.629 5.100 4.470 0.001 0.000 0.275 25 S C -0.265 174.380 174.600 0.076 0.000 1.123 25 S CA -0.134 58.044 58.200 -0.037 0.000 0.907 25 S CB 1.496 64.702 63.200 0.009 0.000 1.081 25 S HN 1.584 nan 8.310 nan 0.000 0.476 26 N N -0.034 118.687 118.700 0.036 0.000 2.800 26 N HA -0.154 4.587 4.740 0.001 0.000 0.250 26 N C -0.464 175.184 175.510 0.229 0.000 1.078 26 N CA 1.903 55.014 53.050 0.102 0.000 0.804 26 N CB -1.988 36.559 38.487 0.099 0.000 1.135 26 N HN 0.953 nan 8.380 nan 0.000 0.565 27 F N -2.078 117.844 119.950 -0.047 0.000 2.713 27 F HA 0.720 5.248 4.527 0.001 0.000 0.311 27 F C -1.014 174.761 175.800 -0.041 0.000 1.141 27 F CA -1.313 56.669 58.000 -0.031 0.000 0.939 27 F CB 0.957 39.937 39.000 -0.034 0.000 1.325 27 F HN -0.312 nan 8.300 nan 0.000 0.453 28 R N 2.821 123.296 120.500 -0.042 0.000 2.393 28 R HA 0.438 4.779 4.340 0.001 0.000 0.310 28 R C 1.007 177.288 176.300 -0.031 0.000 0.968 28 R CA -0.422 55.579 56.100 -0.165 0.000 0.867 28 R CB 1.492 31.768 30.300 -0.041 0.000 1.124 28 R HN 1.047 nan 8.270 nan 0.000 0.450 29 I N -0.532 119.922 120.570 -0.194 0.000 2.830 29 I HA -0.165 4.005 4.170 0.001 0.000 0.263 29 I C 1.659 177.848 176.117 0.120 0.000 1.230 29 I CA 1.140 62.458 61.300 0.029 0.000 1.480 29 I CB -0.174 37.765 38.000 -0.101 0.000 1.095 29 I HN 0.444 nan 8.210 nan 0.000 0.455 30 S N 2.356 118.079 115.700 0.040 0.000 2.402 30 S HA -0.147 4.324 4.470 0.001 0.000 0.233 30 S C 2.151 176.758 174.600 0.011 0.000 1.030 30 S CA 1.029 59.240 58.200 0.019 0.000 1.003 30 S CB -0.772 62.425 63.200 -0.005 0.000 0.813 30 S HN 0.616 nan 8.310 nan 0.000 0.477 31 A N 1.348 124.162 122.820 -0.011 0.000 2.168 31 A HA 0.122 4.443 4.320 0.001 0.000 0.215 31 A C 0.828 178.242 177.584 -0.283 0.000 1.152 31 A CA 0.334 52.270 52.037 -0.168 0.000 0.716 31 A CB -0.395 18.440 19.000 -0.275 0.000 0.794 31 A HN 0.694 nan 8.150 nan 0.000 0.465 32 H N -0.604 118.490 119.070 0.040 0.000 2.524 32 H HA 0.278 4.834 4.556 0.001 0.000 0.353 32 H C -0.533 174.796 175.328 0.002 0.000 1.136 32 H CA -0.391 55.669 56.048 0.020 0.000 1.193 32 H CB 1.127 30.911 29.762 0.037 0.000 1.558 32 H HN 0.027 nan 8.280 nan 0.000 0.515 33 T N 4.347 118.961 114.554 0.100 0.000 2.870 33 T HA 0.138 4.488 4.350 0.001 0.000 0.300 33 T C 0.685 175.374 174.700 -0.019 0.000 0.989 33 T CA -0.221 61.909 62.100 0.051 0.000 1.139 33 T CB 0.080 68.976 68.868 0.047 0.000 0.920 33 T HN 0.224 nan 8.240 nan 0.000 0.537 34 M N 3.290 122.861 119.600 -0.048 0.000 2.508 34 M HA 0.492 4.973 4.480 0.001 0.000 0.327 34 M C -0.231 175.939 176.300 -0.218 0.000 1.160 34 M CA -0.831 54.364 55.300 -0.174 0.000 0.980 34 M CB 1.688 34.207 32.600 -0.136 0.000 1.693 34 M HN 0.509 nan 8.290 nan 0.000 0.452 35 N N 0.201 118.647 118.700 -0.424 0.000 2.357 35 N HA 0.602 5.343 4.740 0.001 0.000 0.284 35 N C -1.907 173.341 175.510 -0.438 0.000 1.236 35 N CA -0.481 52.383 53.050 -0.310 0.000 0.774 35 N CB 1.802 39.997 38.487 -0.486 0.000 1.534 35 N HN 0.485 nan 8.380 nan 0.000 0.478 36 W N 0.750 122.032 121.300 -0.030 0.000 2.573 36 W HA 0.709 5.370 4.660 0.001 0.000 0.326 36 W C -0.789 175.784 176.519 0.091 0.000 1.049 36 W CA -0.540 56.837 57.345 0.054 0.000 1.220 36 W CB 1.289 30.819 29.460 0.116 0.000 1.373 36 W HN 0.008 nan 8.180 nan 0.000 0.507 37 V N 3.807 123.973 119.914 0.420 0.000 2.876 37 V HA 0.632 4.752 4.120 0.001 0.000 0.312 37 V C -0.397 175.936 176.094 0.400 0.000 1.085 37 V CA -1.419 61.144 62.300 0.439 0.000 0.945 37 V CB 2.155 34.327 31.823 0.583 0.000 1.017 37 V HN 0.569 nan 8.190 nan 0.000 0.428 38 R N 2.553 123.168 120.500 0.190 0.000 2.750 38 R HA 0.758 5.099 4.340 0.001 0.000 0.281 38 R C -0.849 175.521 176.300 0.117 0.000 0.972 38 R CA -0.975 55.075 56.100 -0.084 0.000 0.912 38 R CB 2.381 32.236 30.300 -0.741 0.000 1.187 38 R HN 0.641 nan 8.270 nan 0.000 0.464 39 R N 2.748 123.333 120.500 0.141 0.000 2.246 39 R HA 0.254 4.595 4.340 0.001 0.000 0.332 39 R C -0.009 176.325 176.300 0.056 0.000 0.974 39 R CA -0.622 55.582 56.100 0.173 0.000 0.837 39 R CB 1.281 31.767 30.300 0.310 0.000 1.145 39 R HN 0.646 nan 8.270 nan 0.000 0.467 40 V N 2.765 122.707 119.914 0.047 0.000 3.083 40 V HA 0.367 4.488 4.120 0.001 0.000 0.306 40 V C -1.885 174.234 176.094 0.042 0.000 1.077 40 V CA -1.546 60.775 62.300 0.034 0.000 1.073 40 V CB 1.051 32.895 31.823 0.035 0.000 1.081 40 V HN 0.666 nan 8.190 nan 0.000 0.474 41 P HA 0.008 nan 4.420 nan 0.000 0.219 41 P C 1.489 178.808 177.300 0.032 0.000 1.146 41 P CA 1.728 64.849 63.100 0.036 0.000 0.808 41 P CB -0.074 31.646 31.700 0.033 0.000 0.779 42 G N -1.561 107.257 108.800 0.031 0.000 2.598 42 G HA2 0.146 4.107 3.960 0.001 0.000 0.215 42 G HA3 0.146 4.107 3.960 0.001 0.000 0.215 42 G C 1.185 176.101 174.900 0.026 0.000 1.131 42 G CA 0.671 45.787 45.100 0.026 0.000 0.785 42 G HN 0.428 nan 8.290 nan 0.000 0.539 43 G N -1.685 107.135 108.800 0.033 0.000 2.218 43 G HA2 0.005 3.966 3.960 0.001 0.000 0.216 43 G HA3 0.005 3.966 3.960 0.001 0.000 0.216 43 G C 0.712 175.633 174.900 0.034 0.000 0.994 43 G CA 0.163 45.282 45.100 0.032 0.000 0.637 43 G HN 1.042 nan 8.290 nan 0.000 0.505 44 G N -0.196 108.627 108.800 0.039 0.000 2.507 44 G HA2 0.632 4.592 3.960 0.001 0.000 0.271 44 G HA3 0.632 4.592 3.960 0.001 0.000 0.271 44 G C 0.076 175.019 174.900 0.072 0.000 1.189 44 G CA -0.616 44.511 45.100 0.044 0.000 0.859 44 G HN 0.590 nan 8.290 nan 0.000 0.542 45 L N 0.266 121.541 121.223 0.086 0.000 2.343 45 L HA 0.499 4.840 4.340 0.001 0.000 0.275 45 L C 0.089 177.056 176.870 0.162 0.000 1.056 45 L CA -0.463 54.465 54.840 0.146 0.000 0.804 45 L CB 1.686 43.844 42.059 0.165 0.000 1.203 45 L HN 0.486 nan 8.230 nan 0.000 0.440 46 E N 1.409 121.726 120.200 0.196 0.000 2.241 46 E HA 0.124 4.475 4.350 0.001 0.000 0.263 46 E C -1.585 175.189 176.600 0.290 0.000 0.882 46 E CA -0.690 55.831 56.400 0.202 0.000 0.769 46 E CB 2.050 31.820 29.700 0.117 0.000 1.185 46 E HN 0.412 nan 8.360 nan 0.000 0.415 47 W N 4.768 126.172 121.300 0.173 0.000 2.251 47 W HA 0.111 4.772 4.660 0.002 0.000 0.327 47 W C -0.251 176.392 176.519 0.206 0.000 1.361 47 W CA 0.166 57.644 57.345 0.221 0.000 1.234 47 W CB 0.615 30.194 29.460 0.198 0.000 1.212 47 W HN 0.347 nan 8.180 nan 0.000 0.557 48 V N 4.797 124.395 119.914 -0.527 0.000 2.743 48 V HA 0.471 4.591 4.120 0.001 0.000 0.237 48 V C 0.740 176.317 176.094 -0.860 0.000 1.113 48 V CA 0.940 62.976 62.300 -0.439 0.000 1.141 48 V CB -0.613 31.278 31.823 0.112 0.000 0.873 48 V HN 0.723 nan 8.190 nan 0.000 0.486 49 A N -0.699 121.628 122.820 -0.822 0.000 2.604 49 A HA 0.755 5.076 4.320 0.001 0.000 0.295 49 A C -0.875 176.706 177.584 -0.005 0.000 1.067 49 A CA 0.002 51.738 52.037 -0.503 0.000 0.683 49 A CB 1.893 20.847 19.000 -0.075 0.000 1.281 49 A HN 0.148 nan 8.150 nan 0.000 0.407 50 S N 0.636 116.455 115.700 0.198 0.000 2.526 50 S HA 0.826 5.297 4.470 0.001 0.000 0.293 50 S C -0.875 173.798 174.600 0.121 0.000 1.092 50 S CA -0.435 57.952 58.200 0.311 0.000 0.980 50 S CB 0.909 64.412 63.200 0.504 0.000 1.048 50 S HN 1.309 nan 8.310 nan 0.000 0.483 51 I N 2.610 123.244 120.570 0.107 0.000 3.239 51 I HA 0.619 4.790 4.170 0.001 0.000 0.314 51 I C -0.084 176.093 176.117 0.101 0.000 1.126 51 I CA -0.695 60.665 61.300 0.101 0.000 0.973 51 I CB 2.360 40.426 38.000 0.111 0.000 1.252 51 I HN 0.809 nan 8.210 nan 0.000 0.463 52 T N 0.567 115.162 114.554 0.070 0.000 2.910 52 T HA 0.300 4.651 4.350 0.001 0.000 0.293 52 T C 0.532 175.243 174.700 0.018 0.000 1.015 52 T CA 0.242 62.365 62.100 0.038 0.000 1.094 52 T CB 1.229 70.111 68.868 0.022 0.000 0.968 52 T HN 0.799 nan 8.240 nan 0.000 0.521 53 S N 1.263 116.970 115.700 0.011 0.000 3.257 53 S HA -0.256 4.215 4.470 0.001 0.000 0.300 53 S C 1.050 175.643 174.600 -0.011 0.000 1.275 53 S CA 0.903 59.101 58.200 -0.003 0.000 1.023 53 S CB -2.311 60.877 63.200 -0.021 0.000 1.180 53 S HN 1.483 nan 8.310 nan 0.000 0.660 54 S N -1.586 114.120 115.700 0.009 0.000 3.476 54 S HA -0.286 4.184 4.470 0.001 0.000 0.309 54 S C 1.332 175.903 174.600 -0.048 0.000 1.222 54 S CA 1.576 59.786 58.200 0.016 0.000 0.922 54 S CB -2.305 60.918 63.200 0.039 0.000 1.023 54 S HN 1.117 nan 8.310 nan 0.000 0.591 55 T N -2.288 112.175 114.554 -0.151 0.000 2.867 55 T HA 0.015 4.366 4.350 0.001 0.000 0.268 55 T C 0.437 174.807 174.700 -0.551 0.000 1.057 55 T CA 1.042 62.903 62.100 -0.399 0.000 1.136 55 T CB -0.277 68.235 68.868 -0.593 0.000 0.874 55 T HN 0.607 nan 8.240 nan 0.000 0.466 56 Y N 0.837 121.169 120.300 0.054 0.000 2.361 56 Y HA 0.618 5.169 4.550 0.001 0.000 0.337 56 Y C 0.126 176.060 175.900 0.057 0.000 0.965 56 Y CA -1.469 56.667 58.100 0.060 0.000 1.091 56 Y CB 1.651 40.143 38.460 0.053 0.000 1.182 56 Y HN -0.177 nan 8.280 nan 0.000 0.450 57 R N 2.859 123.482 120.500 0.204 0.000 2.437 57 R HA 0.486 4.827 4.340 0.001 0.000 0.310 57 R C -1.497 174.810 176.300 0.011 0.000 0.955 57 R CA -0.764 55.378 56.100 0.071 0.000 0.851 57 R CB 1.792 32.157 30.300 0.109 0.000 1.161 57 R HN 0.653 nan 8.270 nan 0.000 0.446 58 D N 1.844 122.160 120.400 -0.139 0.000 2.671 58 D HA 0.357 4.998 4.640 0.001 0.000 0.232 58 D C -1.032 175.135 176.300 -0.221 0.000 1.114 58 D CA -0.368 53.658 54.000 0.043 0.000 0.858 58 D CB 2.377 43.360 40.800 0.306 0.000 1.544 58 D HN 0.314 nan 8.370 nan 0.000 0.471 59 Y N -0.063 120.371 120.300 0.224 0.000 2.524 59 Y HA 0.462 5.012 4.550 0.001 0.000 0.347 59 Y C 0.360 176.194 175.900 -0.111 0.000 1.005 59 Y CA -1.131 56.900 58.100 -0.116 0.000 1.025 59 Y CB 1.683 40.117 38.460 -0.042 0.000 1.275 59 Y HN 0.418 nan 8.280 nan 0.000 0.460 60 A N 1.299 123.963 122.820 -0.261 0.000 2.520 60 A HA 0.039 4.359 4.320 0.001 0.000 0.235 60 A C 0.794 178.408 177.584 0.050 0.000 1.065 60 A CA 0.033 52.076 52.037 0.011 0.000 0.764 60 A CB 0.079 19.030 19.000 -0.081 0.000 1.002 60 A HN 0.912 nan 8.150 nan 0.000 0.502 61 D N 1.813 122.272 120.400 0.098 0.000 2.133 61 D HA -0.163 4.477 4.640 0.001 0.000 0.195 61 D C 2.105 178.390 176.300 -0.024 0.000 0.997 61 D CA 2.139 56.169 54.000 0.051 0.000 0.840 61 D CB -0.273 40.563 40.800 0.061 0.000 0.947 61 D HN 0.688 nan 8.370 nan 0.000 0.452 62 A N 0.066 122.855 122.820 -0.051 0.000 2.125 62 A HA -0.057 4.264 4.320 0.001 0.000 0.219 62 A C 2.087 179.535 177.584 -0.227 0.000 1.156 62 A CA 1.647 53.622 52.037 -0.103 0.000 0.671 62 A CB -0.165 18.787 19.000 -0.081 0.000 0.794 62 A HN 0.274 nan 8.150 nan 0.000 0.459 63 V N -4.218 115.504 119.914 -0.321 0.000 3.502 63 V HA 0.311 4.431 4.120 0.001 0.000 0.288 63 V C 0.510 176.367 176.094 -0.395 0.000 1.461 63 V CA -0.024 61.900 62.300 -0.627 0.000 1.029 63 V CB -0.665 30.376 31.823 -1.303 0.000 0.843 63 V HN 0.276 nan 8.190 nan 0.000 0.438 64 K N 1.479 121.751 120.400 -0.213 0.000 2.484 64 K HA 0.385 4.705 4.320 0.001 0.000 0.280 64 K C 1.378 177.871 176.600 -0.178 0.000 1.013 64 K CA 1.414 57.593 56.287 -0.181 0.000 1.029 64 K CB 0.191 32.668 32.500 -0.039 0.000 0.902 64 K HN 0.819 nan 8.250 nan 0.000 0.481 65 G N 3.589 112.252 108.800 -0.229 0.000 2.225 65 G HA2 -0.303 3.657 3.960 0.001 0.000 0.254 65 G HA3 -0.303 3.657 3.960 0.001 0.000 0.254 65 G C 0.874 175.717 174.900 -0.095 0.000 0.988 65 G CA 0.472 45.489 45.100 -0.138 0.000 0.625 65 G HN 0.711 nan 8.290 nan 0.000 0.527 66 R N -1.405 119.049 120.500 -0.077 0.000 2.287 66 R HA 0.375 4.715 4.340 0.001 0.000 0.197 66 R C 0.063 176.523 176.300 0.267 0.000 0.900 66 R CA 0.202 56.347 56.100 0.075 0.000 1.052 66 R CB 0.420 30.783 30.300 0.105 0.000 1.117 66 R HN 0.262 nan 8.270 nan 0.000 0.568 67 F N 0.659 120.477 119.950 -0.221 0.000 2.492 67 F HA 0.379 4.907 4.527 0.001 0.000 0.327 67 F C 0.556 176.204 175.800 -0.254 0.000 1.079 67 F CA -1.366 56.525 58.000 -0.182 0.000 0.967 67 F CB 1.885 40.840 39.000 -0.077 0.000 1.169 67 F HN -0.296 nan 8.300 nan 0.000 0.472 68 T N 1.857 116.465 114.554 0.090 0.000 2.881 68 T HA 0.624 4.975 4.350 0.001 0.000 0.290 68 T C -1.692 173.167 174.700 0.264 0.000 1.000 68 T CA -0.648 61.569 62.100 0.194 0.000 0.978 68 T CB 1.380 70.296 68.868 0.080 0.000 0.997 68 T HN 0.538 nan 8.240 nan 0.000 0.443 69 V N 4.140 124.304 119.914 0.417 0.000 2.483 69 V HA 0.840 4.961 4.120 0.001 0.000 0.295 69 V C -0.471 175.780 176.094 0.262 0.000 1.035 69 V CA -0.027 62.451 62.300 0.297 0.000 0.896 69 V CB 1.790 33.785 31.823 0.287 0.000 0.986 69 V HN 1.153 nan 8.190 nan 0.000 0.447 70 S N 6.019 121.891 115.700 0.287 0.000 2.632 70 S HA 0.784 5.255 4.470 0.001 0.000 0.289 70 S C -0.932 173.859 174.600 0.317 0.000 1.115 70 S CA -0.942 57.420 58.200 0.269 0.000 0.889 70 S CB 1.984 65.330 63.200 0.244 0.000 1.116 70 S HN 0.995 nan 8.310 nan 0.000 0.486 71 R N 0.269 120.920 120.500 0.252 0.000 2.808 71 R HA 0.741 5.082 4.340 0.001 0.000 0.272 71 R C -2.231 174.196 176.300 0.212 0.000 0.995 71 R CA -0.797 55.429 56.100 0.210 0.000 0.917 71 R CB 1.432 31.806 30.300 0.123 0.000 1.217 71 R HN 0.508 nan 8.270 nan 0.000 0.471 72 D N 0.897 121.411 120.400 0.190 0.000 2.389 72 D HA 0.193 4.834 4.640 0.001 0.000 0.256 72 D C -0.558 175.781 176.300 0.065 0.000 1.239 72 D CA -0.467 53.644 54.000 0.184 0.000 0.925 72 D CB 1.461 42.469 40.800 0.346 0.000 1.145 72 D HN 0.508 nan 8.370 nan 0.000 0.542 73 D N 2.690 123.111 120.400 0.035 0.000 2.234 73 D HA -0.008 4.633 4.640 0.001 0.000 0.205 73 D C 1.996 178.271 176.300 -0.042 0.000 0.962 73 D CA 0.437 54.427 54.000 -0.016 0.000 0.855 73 D CB 0.507 41.307 40.800 -0.001 0.000 0.951 73 D HN 0.468 nan 8.370 nan 0.000 0.500 74 L N 0.427 121.644 121.223 -0.010 0.000 2.109 74 L HA -0.040 4.301 4.340 0.001 0.000 0.207 74 L C 1.788 178.628 176.870 -0.051 0.000 1.086 74 L CA 0.999 55.829 54.840 -0.017 0.000 0.760 74 L CB 0.049 42.118 42.059 0.016 0.000 0.910 74 L HN -0.072 nan 8.230 nan 0.000 0.437 75 E N -1.053 119.115 120.200 -0.054 0.000 2.526 75 E HA 0.025 4.375 4.350 0.001 0.000 0.208 75 E C -0.667 175.598 176.600 -0.558 0.000 0.997 75 E CA 0.022 56.332 56.400 -0.151 0.000 0.961 75 E CB 0.644 30.408 29.700 0.106 0.000 1.030 75 E HN 0.304 nan 8.360 nan 0.000 0.483 76 D N 0.289 120.427 120.400 -0.436 0.000 2.778 76 D HA -0.175 4.466 4.640 0.001 0.000 0.246 76 D C -0.821 175.002 176.300 -0.795 0.000 1.107 76 D CA 0.878 54.544 54.000 -0.556 0.000 0.732 76 D CB -1.522 38.932 40.800 -0.577 0.000 1.055 76 D HN 0.152 nan 8.370 nan 0.000 0.429 77 F N -0.735 119.129 119.950 -0.143 0.000 2.563 77 F HA 0.581 5.109 4.527 0.002 0.000 0.316 77 F C 0.526 176.172 175.800 -0.257 0.000 1.076 77 F CA -1.037 56.813 58.000 -0.250 0.000 0.921 77 F CB 1.935 40.735 39.000 -0.332 0.000 1.209 77 F HN -0.253 nan 8.300 nan 0.000 0.462 78 V N 1.776 121.636 119.914 -0.090 0.000 2.769 78 V HA 0.486 4.607 4.120 0.001 0.000 0.312 78 V C -1.317 174.754 176.094 -0.039 0.000 1.061 78 V CA -1.159 61.144 62.300 0.005 0.000 0.931 78 V CB 2.003 33.847 31.823 0.035 0.000 1.010 78 V HN 0.561 nan 8.190 nan 0.000 0.433 79 Y N 3.019 123.542 120.300 0.371 0.000 2.499 79 Y HA 0.769 5.320 4.550 0.001 0.000 0.347 79 Y C -0.515 175.434 175.900 0.083 0.000 0.987 79 Y CA -0.949 57.276 58.100 0.208 0.000 1.044 79 Y CB 2.103 40.606 38.460 0.072 0.000 1.245 79 Y HN 0.513 nan 8.280 nan 0.000 0.461 80 L N 3.301 124.415 121.223 -0.181 0.000 2.406 80 L HA 0.482 4.823 4.340 0.001 0.000 0.270 80 L C -0.956 175.642 176.870 -0.452 0.000 0.982 80 L CA -0.377 54.136 54.840 -0.545 0.000 0.843 80 L CB 1.252 42.446 42.059 -1.442 0.000 1.225 80 L HN 0.658 nan 8.230 nan 0.000 0.412 81 Q N 4.841 124.465 119.800 -0.294 0.000 2.260 81 Q HA 0.765 5.106 4.340 0.001 0.000 0.238 81 Q C -1.039 174.660 176.000 -0.502 0.000 0.948 81 Q CA -0.350 55.267 55.803 -0.309 0.000 0.895 81 Q CB 1.930 30.567 28.738 -0.168 0.000 1.218 81 Q HN 0.631 nan 8.270 nan 0.000 0.470 82 M N 0.646 120.291 119.600 0.075 0.000 2.523 82 M HA 0.380 4.861 4.480 0.001 0.000 0.287 82 M C -1.412 174.936 176.300 0.080 0.000 1.160 82 M CA -0.463 54.897 55.300 0.100 0.000 0.902 82 M CB 2.542 35.175 32.600 0.054 0.000 1.752 82 M HN 0.468 nan 8.290 nan 0.000 0.504 83 R N -0.089 120.467 120.500 0.093 0.000 2.854 83 R HA 0.615 4.956 4.340 0.001 0.000 0.271 83 R C 1.087 177.428 176.300 0.069 0.000 0.996 83 R CA -0.797 55.343 56.100 0.067 0.000 0.961 83 R CB 1.820 32.153 30.300 0.054 0.000 1.182 83 R HN 0.625 nan 8.270 nan 0.000 0.479 84 V N -0.530 119.415 119.914 0.052 0.000 2.324 84 V HA -0.274 3.847 4.120 0.001 0.000 0.250 84 V C 1.875 178.006 176.094 0.062 0.000 1.060 84 V CA 2.030 64.360 62.300 0.050 0.000 1.042 84 V CB -0.758 31.087 31.823 0.037 0.000 0.650 84 V HN 0.934 nan 8.190 nan 0.000 0.450 85 E N 0.589 120.823 120.200 0.058 0.000 2.409 85 E HA -0.252 4.099 4.350 0.001 0.000 0.198 85 E C 1.300 177.954 176.600 0.091 0.000 1.024 85 E CA 1.436 57.871 56.400 0.060 0.000 0.861 85 E CB -0.670 29.054 29.700 0.040 0.000 0.788 85 E HN 0.635 nan 8.360 nan 0.000 0.521 86 D N 1.520 122.000 120.400 0.133 0.000 2.348 86 D HA -0.032 4.609 4.640 0.001 0.000 0.216 86 D C 0.026 176.493 176.300 0.277 0.000 0.970 86 D CA 0.584 54.733 54.000 0.247 0.000 0.889 86 D CB -0.205 40.781 40.800 0.310 0.000 0.912 86 D HN 0.086 nan 8.370 nan 0.000 0.524 87 T N 1.432 116.088 114.554 0.170 0.000 2.829 87 T HA 0.398 4.748 4.350 0.001 0.000 0.293 87 T C 0.255 175.039 174.700 0.139 0.000 0.970 87 T CA 0.104 62.294 62.100 0.149 0.000 1.168 87 T CB 0.668 69.587 68.868 0.085 0.000 0.911 87 T HN 0.158 nan 8.240 nan 0.000 0.535 88 A N 3.806 126.733 122.820 0.179 0.000 2.544 88 A HA 0.602 4.923 4.320 0.001 0.000 0.291 88 A C -1.245 176.386 177.584 0.079 0.000 1.055 88 A CA -0.947 51.122 52.037 0.054 0.000 0.651 88 A CB 0.765 19.671 19.000 -0.157 0.000 1.296 88 A HN 0.707 nan 8.150 nan 0.000 0.431 89 I N 1.109 121.650 120.570 -0.047 0.000 2.371 89 I HA 0.332 4.503 4.170 0.001 0.000 0.290 89 I C -1.112 174.795 176.117 -0.349 0.000 1.028 89 I CA -0.133 61.084 61.300 -0.139 0.000 1.345 89 I CB 0.635 38.510 38.000 -0.209 0.000 1.407 89 I HN 0.545 nan 8.210 nan 0.000 0.501 90 Y N 5.992 126.141 120.300 -0.252 0.000 2.331 90 Y HA 0.445 4.996 4.550 0.002 0.000 0.338 90 Y C -0.598 175.257 175.900 -0.075 0.000 0.992 90 Y CA -0.453 57.617 58.100 -0.050 0.000 1.121 90 Y CB 0.995 39.520 38.460 0.108 0.000 1.184 90 Y HN 0.321 nan 8.280 nan 0.000 0.469 91 Y N 1.645 122.224 120.300 0.465 0.000 2.429 91 Y HA 0.528 5.078 4.550 0.001 0.000 0.342 91 Y C 0.125 176.067 175.900 0.070 0.000 1.004 91 Y CA -1.542 56.754 58.100 0.327 0.000 1.075 91 Y CB 1.107 39.837 38.460 0.450 0.000 1.214 91 Y HN 0.661 nan 8.280 nan 0.000 0.455 92 c N 0.793 119.303 118.600 -0.150 0.000 2.401 92 c HA 0.985 5.556 4.570 0.001 0.000 0.365 92 c C 0.129 173.945 174.090 -0.457 0.000 1.250 92 c CA -0.713 55.186 56.329 -0.716 0.000 2.131 92 c CB -0.125 41.712 42.510 -1.122 0.000 2.445 92 c HN 1.002 nan 8.230 nan 0.000 0.550 93 A N 3.125 125.538 122.820 -0.678 0.000 2.455 93 A HA 0.796 5.117 4.320 0.001 0.000 0.300 93 A C -0.564 176.528 177.584 -0.820 0.000 1.040 93 A CA -0.630 50.868 52.037 -0.898 0.000 0.697 93 A CB 1.052 19.154 19.000 -1.498 0.000 1.265 93 A HN 1.039 nan 8.150 nan 0.000 0.407 94 R N 1.617 121.716 120.500 -0.667 0.000 2.368 94 R HA 0.437 4.777 4.340 0.001 0.000 0.302 94 R C -0.423 175.592 176.300 -0.476 0.000 1.002 94 R CA -0.457 55.333 56.100 -0.517 0.000 0.929 94 R CB 0.865 30.835 30.300 -0.550 0.000 1.073 94 R HN 0.701 nan 8.270 nan 0.000 0.464 95 K N 2.568 122.778 120.400 -0.317 0.000 2.276 95 K HA 0.433 4.754 4.320 0.001 0.000 0.285 95 K C -0.902 175.745 176.600 0.078 0.000 1.062 95 K CA -0.131 56.123 56.287 -0.055 0.000 0.918 95 K CB 1.261 33.761 32.500 0.001 0.000 1.055 95 K HN 0.851 nan 8.250 nan 0.000 0.477 96 G N 1.038 109.889 108.800 0.085 0.000 2.356 96 G HA2 0.399 4.360 3.960 0.001 0.000 0.294 96 G HA3 0.399 4.360 3.960 0.001 0.000 0.294 96 G C -1.560 173.375 174.900 0.059 0.000 1.423 96 G CA -0.422 44.745 45.100 0.113 0.000 0.806 96 G HN 0.701 nan 8.290 nan 0.000 0.527 97 S N -1.397 114.334 115.700 0.052 0.000 2.643 97 S HA 0.533 5.004 4.470 0.001 0.000 0.270 97 S C -0.212 174.400 174.600 0.020 0.000 1.166 97 S CA 0.022 58.238 58.200 0.027 0.000 0.815 97 S CB 1.569 64.784 63.200 0.024 0.000 1.139 97 S HN 0.341 nan 8.310 nan 0.000 0.472 98 D N 0.538 120.944 120.400 0.009 0.000 2.144 98 D HA -0.031 4.610 4.640 0.001 0.000 0.199 98 D C 1.449 177.754 176.300 0.007 0.000 0.984 98 D CA 1.145 55.148 54.000 0.005 0.000 0.834 98 D CB -0.067 40.734 40.800 0.001 0.000 0.955 98 D HN 0.546 nan 8.370 nan 0.000 0.465 99 R N -0.190 120.313 120.500 0.006 0.000 2.535 99 R HA 0.036 4.377 4.340 0.001 0.000 0.323 99 R C -0.356 175.945 176.300 0.000 0.000 0.979 99 R CA -0.327 55.774 56.100 0.001 0.000 1.120 99 R CB 0.220 30.519 30.300 -0.001 0.000 1.306 99 R HN -0.118 nan 8.270 nan 0.000 0.540 100 F N 3.182 123.141 119.950 0.013 0.000 2.490 100 F HA 0.069 4.597 4.527 0.001 0.000 0.357 100 F C 1.269 177.096 175.800 0.045 0.000 1.166 100 F CA -0.928 57.016 58.000 -0.094 0.000 1.116 100 F CB 0.467 39.301 39.000 -0.277 0.000 1.171 100 F HN 0.145 nan 8.300 nan 0.000 0.576 101 D N 1.081 121.551 120.400 0.117 0.000 2.333 101 D HA 0.166 4.807 4.640 0.001 0.000 0.208 101 D C 0.318 176.669 176.300 0.085 0.000 0.984 101 D CA 0.348 54.405 54.000 0.094 0.000 0.873 101 D CB 0.310 41.115 40.800 0.008 0.000 0.935 101 D HN 0.294 nan 8.370 nan 0.000 0.521 102 A N -0.535 122.266 122.820 -0.031 0.000 2.455 102 A HA 0.584 4.904 4.320 0.001 0.000 0.300 102 A C -2.003 175.535 177.584 -0.076 0.000 1.040 102 A CA -0.892 51.135 52.037 -0.016 0.000 0.697 102 A CB 1.166 20.017 19.000 -0.248 0.000 1.265 102 A HN 0.105 nan 8.150 nan 0.000 0.407 103 W N 1.069 122.326 121.300 -0.073 0.000 3.022 103 W HA 0.600 5.261 4.660 0.001 0.000 0.335 103 W C 0.605 177.130 176.519 0.010 0.000 1.133 103 W CA -0.205 57.115 57.345 -0.042 0.000 1.219 103 W CB 1.938 31.358 29.460 -0.068 0.000 1.409 103 W HN 1.078 nan 8.180 nan 0.000 0.507 104 G N 2.227 111.191 108.800 0.273 0.000 2.634 104 G HA2 0.324 4.285 3.960 0.001 0.000 0.255 104 G HA3 0.324 4.285 3.960 0.001 0.000 0.255 104 G C -1.512 173.605 174.900 0.361 0.000 1.205 104 G CA -0.869 44.379 45.100 0.248 0.000 0.884 104 G HN 0.321 nan 8.290 nan 0.000 0.549 105 P HA 0.124 nan 4.420 nan 0.000 0.229 105 P C 0.834 178.346 177.300 0.354 0.000 1.160 105 P CA 1.249 64.511 63.100 0.270 0.000 0.777 105 P CB 0.183 31.981 31.700 0.164 0.000 0.814 106 G N -1.226 107.753 108.800 0.299 0.000 2.697 106 G HA2 0.004 3.965 3.960 0.001 0.000 0.686 106 G HA3 0.004 3.965 3.960 0.001 0.000 0.686 106 G C -1.109 173.808 174.900 0.028 0.000 1.179 106 G CA -0.480 44.623 45.100 0.005 0.000 0.765 106 G HN 0.293 nan 8.290 nan 0.000 0.649 107 T N 0.211 114.777 114.554 0.019 0.000 2.848 107 T HA 0.599 4.950 4.350 0.001 0.000 0.285 107 T C 0.273 175.005 174.700 0.054 0.000 0.995 107 T CA -0.151 61.982 62.100 0.054 0.000 0.970 107 T CB 1.361 70.277 68.868 0.080 0.000 0.976 107 T HN 1.278 nan 8.240 nan 0.000 0.441 108 V N 5.574 125.511 119.914 0.038 0.000 2.555 108 V HA 0.424 4.545 4.120 0.001 0.000 0.286 108 V C 0.050 176.174 176.094 0.050 0.000 1.044 108 V CA -0.335 61.996 62.300 0.052 0.000 1.026 108 V CB 1.262 33.105 31.823 0.033 0.000 0.981 108 V HN 0.710 nan 8.190 nan 0.000 0.480 109 V N 4.224 124.199 119.914 0.102 0.000 2.531 109 V HA 0.494 4.615 4.120 0.001 0.000 0.301 109 V C -0.008 176.129 176.094 0.072 0.000 1.034 109 V CA -0.323 62.002 62.300 0.041 0.000 0.865 109 V CB 2.249 34.044 31.823 -0.046 0.000 0.995 109 V HN 0.961 nan 8.190 nan 0.000 0.424 110 T N 4.236 118.803 114.554 0.021 0.000 2.812 110 T HA 0.545 4.895 4.350 0.001 0.000 0.282 110 T C -0.495 174.208 174.700 0.005 0.000 0.990 110 T CA -0.422 61.692 62.100 0.024 0.000 0.960 110 T CB 1.655 70.526 68.868 0.006 0.000 0.948 110 T HN 0.317 nan 8.240 nan 0.000 0.438 111 V N 3.143 123.071 119.914 0.023 0.000 2.328 111 V HA 0.446 4.567 4.120 0.001 0.000 0.278 111 V C 0.595 176.692 176.094 0.006 0.000 1.021 111 V CA -0.789 61.518 62.300 0.012 0.000 0.838 111 V CB 1.357 33.202 31.823 0.037 0.000 0.999 111 V HN 0.960 nan 8.190 nan 0.000 0.447 112 S N 7.309 122.998 115.700 -0.018 0.000 2.564 112 S HA 0.284 4.755 4.470 0.001 0.000 0.278 112 S C -0.756 173.841 174.600 -0.004 0.000 1.333 112 S CA -0.987 57.201 58.200 -0.020 0.000 1.048 112 S CB 1.187 64.357 63.200 -0.051 0.000 0.900 112 S HN 0.648 nan 8.310 nan 0.000 0.505 113 P HA 0.048 nan 4.420 nan 0.000 0.221 113 P C 0.095 177.411 177.300 0.026 0.000 1.150 113 P CA 0.543 63.654 63.100 0.019 0.000 0.800 113 P CB -0.171 31.541 31.700 0.019 0.000 0.787 114 A N 0.875 123.708 122.820 0.021 0.000 2.350 114 A HA 0.304 4.625 4.320 0.001 0.000 0.293 114 A C 1.530 179.153 177.584 0.065 0.000 1.231 114 A CA -0.028 52.035 52.037 0.043 0.000 0.883 114 A CB -0.147 18.875 19.000 0.037 0.000 1.133 114 A HN 0.222 nan 8.150 nan 0.000 0.533 115 S N 1.778 117.539 115.700 0.103 0.000 2.461 115 S HA 0.055 4.526 4.470 0.001 0.000 0.228 115 S C 0.903 175.679 174.600 0.293 0.000 1.005 115 S CA 0.929 59.228 58.200 0.165 0.000 0.942 115 S CB -0.454 62.822 63.200 0.127 0.000 0.776 115 S HN 1.268 nan 8.310 nan 0.000 0.514 116 T N -1.034 113.670 114.554 0.249 0.000 2.883 116 T HA 0.667 5.018 4.350 0.001 0.000 0.296 116 T C -1.348 173.524 174.700 0.288 0.000 1.117 116 T CA -0.911 61.390 62.100 0.336 0.000 1.006 116 T CB 2.358 71.368 68.868 0.237 0.000 1.191 116 T HN 0.216 nan 8.240 nan 0.000 0.508 117 K N 0.857 121.473 120.400 0.360 0.000 2.619 117 K HA 0.543 4.864 4.320 0.001 0.000 0.251 117 K C 0.163 176.868 176.600 0.175 0.000 0.987 117 K CA -0.629 55.796 56.287 0.231 0.000 0.844 117 K CB 1.356 33.965 32.500 0.182 0.000 1.237 117 K HN 1.052 nan 8.250 nan 0.000 0.447 118 G N 4.131 113.007 108.800 0.126 0.000 2.544 118 G HA2 0.258 4.219 3.960 0.001 0.000 0.242 118 G HA3 0.258 4.219 3.960 0.001 0.000 0.242 118 G C -2.336 172.526 174.900 -0.063 0.000 1.247 118 G CA -0.885 44.220 45.100 0.008 0.000 0.840 118 G HN 0.444 nan 8.290 nan 0.000 0.578 119 P HA 0.209 nan 4.420 nan 0.000 0.277 119 P C -0.383 176.854 177.300 -0.106 0.000 1.240 119 P CA -0.351 62.710 63.100 -0.065 0.000 0.798 119 P CB 1.353 32.957 31.700 -0.160 0.000 0.979 120 S N 0.473 116.098 115.700 -0.125 0.000 2.508 120 S HA 0.375 4.846 4.470 0.001 0.000 0.284 120 S C -0.050 174.219 174.600 -0.551 0.000 1.192 120 S CA -0.571 57.423 58.200 -0.345 0.000 1.070 120 S CB 0.655 63.653 63.200 -0.337 0.000 1.004 120 S HN 0.203 nan 8.310 nan 0.000 0.493 121 V N 4.553 124.078 119.914 -0.648 0.000 2.409 121 V HA 0.541 4.661 4.120 0.001 0.000 0.291 121 V C -1.118 174.631 176.094 -0.574 0.000 1.020 121 V CA -0.566 61.446 62.300 -0.481 0.000 0.848 121 V CB 0.586 32.257 31.823 -0.253 0.000 0.990 121 V HN 0.722 nan 8.190 nan 0.000 0.430 122 F N 5.848 125.819 119.950 0.036 0.000 2.532 122 F HA 0.663 5.190 4.527 0.000 0.000 0.321 122 F C -2.181 173.656 175.800 0.061 0.000 1.089 122 F CA -2.930 55.096 58.000 0.043 0.000 0.926 122 F CB 2.013 41.039 39.000 0.044 0.000 1.168 122 F HN 0.278 nan 8.300 nan 0.000 0.459 123 P HA 0.228 nan 4.420 nan 0.000 0.275 123 P C -0.890 176.522 177.300 0.187 0.000 1.228 123 P CA -0.167 63.053 63.100 0.201 0.000 0.786 123 P CB 1.173 32.972 31.700 0.165 0.000 0.927 124 L N 2.074 123.406 121.223 0.182 0.000 2.321 124 L HA 0.451 4.792 4.340 0.001 0.000 0.272 124 L C 0.807 177.740 176.870 0.105 0.000 1.050 124 L CA -0.804 54.117 54.840 0.135 0.000 0.893 124 L CB 0.624 42.768 42.059 0.142 0.000 1.272 124 L HN 0.365 nan 8.230 nan 0.000 0.435 125 A N 5.565 128.436 122.820 0.084 0.000 2.401 125 A HA 0.598 4.918 4.320 0.001 0.000 0.259 125 A C -2.184 175.424 177.584 0.040 0.000 1.103 125 A CA -1.104 50.975 52.037 0.071 0.000 0.789 125 A CB -0.154 18.885 19.000 0.066 0.000 1.035 125 A HN 0.377 nan 8.150 nan 0.000 0.491 126 P HA 0.297 nan 4.420 nan 0.000 0.275 126 P C -0.267 177.041 177.300 0.013 0.000 1.227 126 P CA 0.070 63.171 63.100 0.002 0.000 0.781 126 P CB 1.265 32.951 31.700 -0.023 0.000 0.906 127 S N -0.009 115.695 115.700 0.007 0.000 2.752 127 S HA 0.315 4.785 4.470 0.001 0.000 0.284 127 S C 1.150 175.752 174.600 0.004 0.000 1.189 127 S CA 0.075 58.281 58.200 0.009 0.000 0.835 127 S CB 0.516 63.723 63.200 0.011 0.000 1.192 127 S HN 0.378 nan 8.310 nan 0.000 0.506 128 S N 0.375 116.078 115.700 0.005 0.000 2.469 128 S HA -0.044 4.427 4.470 0.001 0.000 0.238 128 S C 1.139 175.740 174.600 0.001 0.000 0.998 128 S CA 0.661 58.862 58.200 0.002 0.000 0.957 128 S CB -0.502 62.700 63.200 0.003 0.000 0.764 128 S HN 0.571 nan 8.310 nan 0.000 0.514 129 K N 1.656 122.057 120.400 0.001 0.000 2.379 129 K HA 0.259 4.580 4.320 0.001 0.000 0.194 129 K C 1.091 177.691 176.600 -0.000 0.000 1.031 129 K CA 0.490 56.777 56.287 0.001 0.000 1.037 129 K CB 0.177 32.678 32.500 0.001 0.000 0.824 129 K HN 0.680 nan 8.250 nan 0.000 0.516 134 S N 2.400 118.094 115.700 -0.009 0.000 2.750 134 S HA 0.659 5.129 4.470 0.001 0.000 0.276 134 S C 0.640 175.236 174.600 -0.006 0.000 1.165 134 S CA 1.096 59.292 58.200 -0.006 0.000 1.047 134 S CB 0.380 63.578 63.200 -0.003 0.000 1.056 134 S HN 2.021 nan 8.310 nan 0.000 0.481 135 G N 4.169 112.966 108.800 -0.005 0.000 2.556 135 G HA2 -0.223 3.737 3.960 0.001 0.000 0.283 135 G HA3 -0.223 3.737 3.960 0.001 0.000 0.283 135 G C 0.770 175.666 174.900 -0.006 0.000 1.177 135 G CA 0.207 45.304 45.100 -0.005 0.000 0.978 135 G HN 1.687 nan 8.290 nan 0.000 0.554 136 G N -0.105 108.691 108.800 -0.007 0.000 3.314 136 G HA2 0.473 4.434 3.960 0.001 0.000 0.238 136 G HA3 0.473 4.434 3.960 0.001 0.000 0.238 136 G C 0.387 175.279 174.900 -0.013 0.000 1.184 136 G CA 1.387 46.482 45.100 -0.008 0.000 0.806 136 G HN 0.899 nan 8.290 nan 0.000 0.536 137 T N 0.663 115.206 114.554 -0.017 0.000 2.829 137 T HA 0.663 5.014 4.350 0.001 0.000 0.280 137 T C -0.158 174.521 174.700 -0.035 0.000 0.999 137 T CA -0.207 61.876 62.100 -0.029 0.000 0.983 137 T CB 1.970 70.821 68.868 -0.028 0.000 0.968 137 T HN 0.257 nan 8.240 nan 0.000 0.446 138 A N 2.006 124.793 122.820 -0.055 0.000 2.340 138 A HA 0.912 5.232 4.320 0.001 0.000 0.331 138 A C -0.238 177.285 177.584 -0.102 0.000 1.140 138 A CA -0.820 51.177 52.037 -0.066 0.000 0.801 138 A CB 0.925 19.884 19.000 -0.068 0.000 1.234 138 A HN 1.029 nan 8.150 nan 0.000 0.469 139 A N 1.061 123.829 122.820 -0.086 0.000 2.340 139 A HA 0.828 5.149 4.320 0.001 0.000 0.331 139 A C -0.547 176.967 177.584 -0.117 0.000 1.140 139 A CA -0.439 51.534 52.037 -0.105 0.000 0.801 139 A CB 0.581 19.556 19.000 -0.042 0.000 1.234 139 A HN 1.895 nan 8.150 nan 0.000 0.469 140 L N -0.878 120.240 121.223 -0.177 0.000 2.502 140 L HA 1.087 5.427 4.340 0.001 0.000 0.253 140 L C 0.030 176.844 176.870 -0.094 0.000 1.070 140 L CA -0.138 54.628 54.840 -0.123 0.000 0.871 140 L CB 1.427 43.377 42.059 -0.181 0.000 1.487 140 L HN 1.366 nan 8.230 nan 0.000 0.408 141 G N -1.478 107.389 108.800 0.111 0.000 2.427 141 G HA2 0.542 4.502 3.960 0.001 0.000 0.306 141 G HA3 0.542 4.502 3.960 0.001 0.000 0.306 141 G C -2.086 173.102 174.900 0.480 0.000 1.280 141 G CA -0.348 44.958 45.100 0.344 0.000 0.837 141 G HN 0.798 nan 8.290 nan 0.000 0.482 142 c N -0.319 118.555 118.600 0.457 0.000 2.482 142 c HA 0.689 5.260 4.570 0.001 0.000 0.317 142 c C -0.380 173.841 174.090 0.218 0.000 1.197 142 c CA -0.587 55.893 56.329 0.251 0.000 1.432 142 c CB 0.687 43.241 42.510 0.073 0.000 2.062 142 c HN 0.794 nan 8.230 nan 0.000 0.471 143 L N 4.775 126.122 121.223 0.208 0.000 2.265 143 L HA 0.657 4.998 4.340 0.001 0.000 0.288 143 L C -0.525 176.443 176.870 0.163 0.000 1.058 143 L CA 0.303 55.273 54.840 0.217 0.000 0.809 143 L CB 0.946 43.171 42.059 0.276 0.000 1.179 143 L HN 0.514 nan 8.230 nan 0.000 0.429 144 V N 6.143 126.150 119.914 0.155 0.000 2.293 144 V HA 0.452 4.572 4.120 0.001 0.000 0.275 144 V C 0.110 176.347 176.094 0.239 0.000 1.021 144 V CA -0.648 61.716 62.300 0.106 0.000 0.815 144 V CB 0.757 32.612 31.823 0.053 0.000 1.025 144 V HN 0.721 nan 8.190 nan 0.000 0.448 145 K N 2.683 123.190 120.400 0.178 0.000 2.259 145 K HA 0.441 4.762 4.320 0.001 0.000 0.252 145 K C -0.776 175.930 176.600 0.177 0.000 0.936 145 K CA -0.569 55.841 56.287 0.206 0.000 0.810 145 K CB 1.252 33.914 32.500 0.269 0.000 1.143 145 K HN 0.647 nan 8.250 nan 0.000 0.427 146 D N 1.917 122.377 120.400 0.100 0.000 2.737 146 D HA -0.203 4.437 4.640 0.001 0.000 0.243 146 D C -1.111 175.242 176.300 0.089 0.000 1.109 146 D CA 1.121 55.149 54.000 0.047 0.000 0.702 146 D CB -1.492 39.350 40.800 0.071 0.000 1.068 146 D HN 0.481 nan 8.370 nan 0.000 0.432 147 Y N -1.534 118.796 120.300 0.050 0.000 2.587 147 Y HA 0.816 5.366 4.550 -0.000 0.000 0.337 147 Y C -0.793 175.259 175.900 0.254 0.000 1.065 147 Y CA -1.692 56.398 58.100 -0.018 0.000 1.126 147 Y CB 1.552 39.808 38.460 -0.340 0.000 1.279 147 Y HN -0.036 nan 8.280 nan 0.000 0.489 148 F N 2.867 122.975 119.950 0.263 0.000 2.654 148 F HA 0.595 5.123 4.527 0.001 0.000 0.314 148 F C -2.989 173.065 175.800 0.423 0.000 1.116 148 F CA -2.072 56.135 58.000 0.345 0.000 1.017 148 F CB 2.229 41.341 39.000 0.187 0.000 1.285 148 F HN 0.443 nan 8.300 nan 0.000 0.448 149 P HA 0.215 nan 4.420 nan 0.000 0.302 149 P C -0.953 176.263 177.300 -0.139 0.000 1.307 149 P CA -0.190 62.431 63.100 -0.799 0.000 0.754 149 P CB 0.921 32.109 31.700 -0.853 0.000 1.298 150 E N 0.105 120.040 120.200 -0.441 0.000 2.408 150 E HA 0.191 4.542 4.350 0.001 0.000 0.259 150 E C -1.754 174.765 176.600 -0.135 0.000 1.110 150 E CA -1.043 55.221 56.400 -0.228 0.000 0.929 150 E CB -0.320 29.111 29.700 -0.448 0.000 0.971 150 E HN 0.451 nan 8.360 nan 0.000 0.438 151 P HA 0.240 nan 4.420 nan 0.000 0.288 151 P C -1.047 176.232 177.300 -0.034 0.000 1.300 151 P CA -0.627 62.452 63.100 -0.034 0.000 0.910 151 P CB 1.256 32.916 31.700 -0.067 0.000 1.256 152 V N -2.541 117.277 119.914 -0.160 0.000 2.732 152 V HA 0.864 4.984 4.120 0.001 0.000 0.310 152 V C -0.037 175.975 176.094 -0.137 0.000 1.053 152 V CA -0.588 61.568 62.300 -0.240 0.000 0.957 152 V CB 1.035 32.526 31.823 -0.553 0.000 1.018 152 V HN 0.789 nan 8.190 nan 0.000 0.452 153 T N 0.578 115.060 114.554 -0.119 0.000 2.888 153 T HA 0.867 5.218 4.350 0.001 0.000 0.284 153 T C -0.425 174.213 174.700 -0.105 0.000 1.017 153 T CA -0.611 61.437 62.100 -0.087 0.000 1.022 153 T CB 1.624 70.450 68.868 -0.070 0.000 1.013 153 T HN 0.875 nan 8.240 nan 0.000 0.465 163 S N -0.042 115.671 115.700 0.022 0.000 3.641 163 S HA -0.204 4.266 4.470 0.001 0.000 0.346 163 S C 1.333 175.943 174.600 0.017 0.000 1.074 163 S CA 1.368 59.569 58.200 0.001 0.000 1.026 163 S CB -1.399 61.798 63.200 -0.005 0.000 0.908 163 S HN 1.000 nan 8.310 nan 0.000 0.479 164 G N -0.473 108.353 108.800 0.043 0.000 2.195 164 G HA2 -0.152 3.808 3.960 0.001 0.000 0.246 164 G HA3 -0.152 3.808 3.960 0.001 0.000 0.246 164 G C 0.848 175.780 174.900 0.054 0.000 0.984 164 G CA 0.868 45.996 45.100 0.046 0.000 0.633 164 G HN 1.714 nan 8.290 nan 0.000 0.525 165 A N -0.890 121.966 122.820 0.060 0.000 2.066 165 A HA 0.577 4.897 4.320 0.001 0.000 0.218 165 A C 1.143 178.768 177.584 0.069 0.000 1.157 165 A CA 1.666 53.733 52.037 0.051 0.000 0.670 165 A CB 0.072 19.096 19.000 0.039 0.000 0.804 165 A HN 1.330 nan 8.150 nan 0.000 0.453 166 L N 0.731 122.024 121.223 0.116 0.000 2.294 166 L HA 0.504 4.845 4.340 0.001 0.000 0.283 166 L C 0.722 177.655 176.870 0.104 0.000 1.015 166 L CA 0.792 55.704 54.840 0.120 0.000 0.831 166 L CB 1.457 43.632 42.059 0.193 0.000 1.217 166 L HN 0.253 nan 8.230 nan 0.000 0.420 167 T N -0.922 113.652 114.554 0.034 0.000 3.010 167 T HA 0.159 4.510 4.350 0.001 0.000 0.252 167 T C 0.787 175.452 174.700 -0.058 0.000 0.963 167 T CA 0.472 62.577 62.100 0.009 0.000 0.952 167 T CB -0.160 68.714 68.868 0.009 0.000 1.182 167 T HN 0.500 nan 8.240 nan 0.000 0.495 168 S N 1.157 116.819 115.700 -0.062 0.000 2.549 168 S HA 0.481 4.951 4.470 0.001 0.000 0.286 168 S C 1.054 175.557 174.600 -0.163 0.000 1.314 168 S CA 0.714 58.856 58.200 -0.096 0.000 1.062 168 S CB -0.803 62.359 63.200 -0.064 0.000 0.865 168 S HN 1.549 nan 8.310 nan 0.000 0.498 172 H N 2.099 121.066 119.070 -0.171 0.000 2.539 172 H HA 0.562 5.120 4.556 0.003 0.000 0.332 172 H C -0.539 174.620 175.328 -0.281 0.000 1.031 172 H CA -0.411 55.459 56.048 -0.296 0.000 1.206 172 H CB 2.246 31.702 29.762 -0.509 0.000 1.446 172 H HN 0.561 nan 8.280 nan 0.000 0.496 173 T N 5.155 119.654 114.554 -0.091 0.000 2.770 173 T HA 0.262 4.612 4.350 0.001 0.000 0.297 173 T C 0.408 175.069 174.700 -0.066 0.000 0.997 173 T CA -0.513 61.589 62.100 0.003 0.000 0.949 173 T CB -0.048 68.868 68.868 0.079 0.000 0.941 173 T HN 0.201 nan 8.240 nan 0.000 0.457 174 F N 3.616 123.638 119.950 0.121 0.000 2.450 174 F HA 0.322 4.845 4.527 -0.005 0.000 0.339 174 F C -1.535 174.316 175.800 0.085 0.000 1.146 174 F CA -2.063 55.990 58.000 0.089 0.000 1.267 174 F CB 0.007 39.056 39.000 0.081 0.000 1.178 174 F HN 0.340 nan 8.300 nan 0.000 0.585 175 P HA 0.091 nan 4.420 nan 0.000 0.266 175 P C -0.936 176.485 177.300 0.203 0.000 1.195 175 P CA -0.175 63.035 63.100 0.184 0.000 0.768 175 P CB 0.392 32.181 31.700 0.149 0.000 0.838 176 A N 2.906 125.833 122.820 0.179 0.000 2.425 176 A HA 0.423 4.743 4.320 0.001 0.000 0.242 176 A C 0.189 177.890 177.584 0.194 0.000 1.077 176 A CA -0.176 51.988 52.037 0.212 0.000 0.781 176 A CB -0.147 18.982 19.000 0.213 0.000 1.020 176 A HN 0.467 nan 8.150 nan 0.000 0.494 177 V N 0.501 120.522 119.914 0.178 0.000 2.628 177 V HA 0.682 4.803 4.120 0.001 0.000 0.306 177 V C -0.300 175.849 176.094 0.091 0.000 1.045 177 V CA -1.081 61.293 62.300 0.123 0.000 0.905 177 V CB 1.306 33.160 31.823 0.052 0.000 0.997 177 V HN 0.849 nan 8.190 nan 0.000 0.436 178 L N 4.022 125.254 121.223 0.014 0.000 2.278 178 L HA 0.457 4.797 4.340 0.001 0.000 0.287 178 L C 0.376 177.149 176.870 -0.162 0.000 1.072 178 L CA 0.560 55.263 54.840 -0.228 0.000 0.819 178 L CB 0.661 42.593 42.059 -0.213 0.000 1.176 178 L HN 0.890 nan 8.230 nan 0.000 0.435 179 Q N 2.311 121.992 119.800 -0.198 0.000 2.312 179 Q HA 0.390 4.731 4.340 0.001 0.000 0.236 179 Q C 0.499 176.423 176.000 -0.126 0.000 0.965 179 Q CA -0.337 55.390 55.803 -0.127 0.000 0.894 179 Q CB 0.955 29.628 28.738 -0.108 0.000 1.225 179 Q HN 0.851 nan 8.270 nan 0.000 0.478 183 G N 1.506 110.205 108.800 -0.169 0.000 2.176 183 G HA2 -0.199 3.762 3.960 0.001 0.000 0.253 183 G HA3 -0.199 3.762 3.960 0.001 0.000 0.253 183 G C -0.131 174.618 174.900 -0.251 0.000 0.979 183 G CA 0.395 45.368 45.100 -0.211 0.000 0.641 183 G HN 0.722 nan 8.290 nan 0.000 0.530 184 L N -0.583 120.493 121.223 -0.245 0.000 2.322 184 L HA 0.734 5.074 4.340 0.001 0.000 0.269 184 L C 0.351 176.963 176.870 -0.430 0.000 1.012 184 L CA -1.589 53.119 54.840 -0.219 0.000 0.815 184 L CB 1.080 43.078 42.059 -0.102 0.000 1.295 184 L HN 0.046 nan 8.230 nan 0.000 0.438 185 Y N -0.051 120.041 120.300 -0.346 0.000 2.354 185 Y HA 0.503 5.053 4.550 0.000 0.000 0.322 185 Y C 0.473 176.032 175.900 -0.568 0.000 1.253 185 Y CA -0.106 57.666 58.100 -0.547 0.000 1.272 185 Y CB 1.884 39.806 38.460 -0.897 0.000 1.255 185 Y HN 0.459 nan 8.280 nan 0.000 0.500 186 S N 2.086 117.736 115.700 -0.084 0.000 2.541 186 S HA 0.840 5.311 4.470 0.001 0.000 0.271 186 S C -1.864 172.862 174.600 0.210 0.000 1.133 186 S CA -0.625 57.633 58.200 0.096 0.000 0.876 186 S CB 0.684 63.928 63.200 0.073 0.000 1.105 186 S HN 0.600 nan 8.310 nan 0.000 0.470 187 L N 0.546 121.944 121.223 0.291 0.000 2.568 187 L HA 0.898 5.239 4.340 0.001 0.000 0.257 187 L C -0.768 176.250 176.870 0.246 0.000 1.024 187 L CA -0.554 54.443 54.840 0.261 0.000 0.854 187 L CB 1.415 43.654 42.059 0.301 0.000 1.460 187 L HN 0.424 nan 8.230 nan 0.000 0.409 188 S N 0.076 115.943 115.700 0.279 0.000 2.532 188 S HA 0.776 5.246 4.470 0.001 0.000 0.301 188 S C -0.804 174.052 174.600 0.428 0.000 1.083 188 S CA -0.566 57.819 58.200 0.309 0.000 1.025 188 S CB 1.643 64.993 63.200 0.250 0.000 1.056 188 S HN 0.825 nan 8.310 nan 0.000 0.494 189 S N 2.093 118.017 115.700 0.372 0.000 2.449 189 S HA 0.717 5.188 4.470 0.001 0.000 0.310 189 S C -0.484 174.386 174.600 0.449 0.000 1.096 189 S CA -0.634 57.811 58.200 0.408 0.000 1.095 189 S CB 0.263 63.720 63.200 0.428 0.000 1.007 189 S HN 0.666 nan 8.310 nan 0.000 0.474 190 V N 2.735 122.816 119.914 0.279 0.000 2.960 190 V HA 0.990 5.111 4.120 0.001 0.000 0.315 190 V C -0.519 175.444 176.094 -0.219 0.000 1.087 190 V CA -0.723 61.633 62.300 0.093 0.000 0.982 190 V CB 1.526 33.464 31.823 0.191 0.000 1.039 190 V HN 0.707 nan 8.190 nan 0.000 0.437 191 V N 2.215 121.867 119.914 -0.437 0.000 2.888 191 V HA 0.812 4.933 4.120 0.001 0.000 0.309 191 V C -0.117 175.744 176.094 -0.387 0.000 1.114 191 V CA 0.512 62.486 62.300 -0.544 0.000 0.940 191 V CB 2.600 33.847 31.823 -0.961 0.000 1.021 191 V HN 1.468 nan 8.190 nan 0.000 0.426 192 T N 3.609 117.994 114.554 -0.283 0.000 2.867 192 T HA 0.840 5.191 4.350 0.001 0.000 0.282 192 T C -0.389 174.182 174.700 -0.215 0.000 1.000 192 T CA -0.223 61.753 62.100 -0.206 0.000 1.042 192 T CB 1.437 70.237 68.868 -0.112 0.000 0.973 192 T HN 1.650 nan 8.240 nan 0.000 0.465 193 V N -1.332 118.467 119.914 -0.191 0.000 3.159 193 V HA 0.788 4.908 4.120 0.001 0.000 0.308 193 V C -3.257 172.791 176.094 -0.076 0.000 1.190 193 V CA -3.305 58.914 62.300 -0.135 0.000 1.037 193 V CB 1.497 33.218 31.823 -0.169 0.000 1.060 193 V HN 0.658 nan 8.190 nan 0.000 0.437 194 P HA 0.232 nan 4.420 nan 0.000 0.265 194 P C 0.860 178.154 177.300 -0.010 0.000 1.193 194 P CA 0.396 63.486 63.100 -0.017 0.000 0.765 194 P CB 0.853 32.552 31.700 -0.001 0.000 0.823 195 S N 1.689 117.382 115.700 -0.011 0.000 2.402 195 S HA -0.170 4.301 4.470 0.001 0.000 0.233 195 S C 1.821 176.429 174.600 0.014 0.000 1.030 195 S CA 1.931 60.129 58.200 -0.004 0.000 1.003 195 S CB -0.796 62.402 63.200 -0.004 0.000 0.813 195 S HN 0.683 nan 8.310 nan 0.000 0.477 196 S N 1.759 117.467 115.700 0.015 0.000 2.469 196 S HA -0.082 4.389 4.470 0.001 0.000 0.238 196 S C 1.794 176.415 174.600 0.036 0.000 0.998 196 S CA 1.074 59.287 58.200 0.021 0.000 0.957 196 S CB -0.534 62.674 63.200 0.014 0.000 0.764 196 S HN 0.629 nan 8.310 nan 0.000 0.514 197 S N 1.138 116.869 115.700 0.052 0.000 2.527 197 S HA 0.270 4.741 4.470 0.001 0.000 0.222 197 S C 0.623 175.304 174.600 0.134 0.000 0.985 197 S CA -0.464 57.788 58.200 0.087 0.000 0.921 197 S CB -0.743 62.527 63.200 0.117 0.000 0.772 197 S HN 0.494 nan 8.310 nan 0.000 0.529 198 L N 2.128 123.425 121.223 0.123 0.000 2.499 198 L HA 0.383 4.724 4.340 0.001 0.000 0.273 198 L C 1.632 178.558 176.870 0.095 0.000 1.195 198 L CA 0.752 55.679 54.840 0.145 0.000 0.882 198 L CB -0.031 42.080 42.059 0.087 0.000 1.133 198 L HN 0.536 nan 8.230 nan 0.000 0.483 199 G N 1.574 110.430 108.800 0.093 0.000 2.199 199 G HA2 -0.282 3.678 3.960 0.001 0.000 0.254 199 G HA3 -0.282 3.678 3.960 0.001 0.000 0.254 199 G C 0.310 175.223 174.900 0.022 0.000 0.982 199 G CA 0.341 45.471 45.100 0.049 0.000 0.632 199 G HN 0.767 nan 8.290 nan 0.000 0.529 206 Y N 1.148 121.525 120.300 0.128 0.000 2.331 206 Y HA 0.760 5.312 4.550 0.003 0.000 0.334 206 Y C 0.027 176.087 175.900 0.267 0.000 0.960 206 Y CA -1.306 56.937 58.100 0.238 0.000 1.130 206 Y CB 1.640 40.239 38.460 0.231 0.000 1.164 206 Y HN 0.696 nan 8.280 nan 0.000 0.458 207 I N 3.889 124.671 120.570 0.354 0.000 2.466 207 I HA 0.379 4.550 4.170 0.001 0.000 0.289 207 I C -0.562 175.448 176.117 -0.177 0.000 1.026 207 I CA -0.930 60.427 61.300 0.095 0.000 1.078 207 I CB 1.346 39.360 38.000 0.023 0.000 1.249 207 I HN 0.655 nan 8.210 nan 0.000 0.429 208 c N 2.853 121.101 118.600 -0.586 0.000 2.388 208 c HA 0.568 5.138 4.570 0.001 0.000 0.362 208 c C -0.079 173.696 174.090 -0.526 0.000 1.266 208 c CA -0.767 54.908 56.329 -1.091 0.000 2.028 208 c CB -0.500 41.147 42.510 -1.438 0.000 2.440 208 c HN 0.817 nan 8.230 nan 0.000 0.547 209 N N 1.934 120.361 118.700 -0.455 0.000 2.511 209 N HA 0.533 5.273 4.740 0.001 0.000 0.249 209 N C -1.007 174.354 175.510 -0.248 0.000 0.971 209 N CA -0.463 52.430 53.050 -0.262 0.000 0.938 209 N CB 1.658 40.038 38.487 -0.179 0.000 1.131 209 N HN 0.634 nan 8.380 nan 0.000 0.505 210 V N 2.136 121.923 119.914 -0.212 0.000 2.427 210 V HA 0.381 4.502 4.120 0.001 0.000 0.286 210 V C -0.186 175.826 176.094 -0.137 0.000 1.034 210 V CA -0.697 61.491 62.300 -0.187 0.000 0.893 210 V CB 1.269 32.974 31.823 -0.196 0.000 0.982 210 V HN 0.671 nan 8.190 nan 0.000 0.452 211 N N 2.534 121.161 118.700 -0.122 0.000 2.399 211 N HA 0.274 5.015 4.740 0.001 0.000 0.280 211 N C -0.989 174.486 175.510 -0.058 0.000 1.008 211 N CA -0.442 52.558 53.050 -0.083 0.000 0.894 211 N CB 1.295 39.733 38.487 -0.081 0.000 1.273 211 N HN 0.847 nan 8.380 nan 0.000 0.486 212 H N 3.198 122.175 119.070 -0.155 0.000 2.632 212 H HA 0.132 4.689 4.556 0.001 0.000 0.258 212 H C 0.588 175.858 175.328 -0.096 0.000 1.278 212 H CA -0.334 55.619 56.048 -0.159 0.000 1.352 212 H CB 0.929 30.596 29.762 -0.158 0.000 1.418 212 H HN 0.505 nan 8.280 nan 0.000 0.513 213 K N 3.818 124.064 120.400 -0.257 0.000 2.044 213 K HA -0.099 4.222 4.320 0.001 0.000 0.210 213 K C -1.098 175.320 176.600 -0.303 0.000 1.049 213 K CA 1.704 57.855 56.287 -0.226 0.000 0.927 213 K CB -0.592 31.806 32.500 -0.169 0.000 0.713 213 K HN 0.450 nan 8.250 nan 0.000 0.443 214 P HA -0.130 nan 4.420 nan 0.000 0.218 214 P C 0.722 177.880 177.300 -0.235 0.000 1.148 214 P CA 1.713 64.588 63.100 -0.374 0.000 0.822 214 P CB 0.039 31.480 31.700 -0.433 0.000 0.784 215 S N -2.713 112.836 115.700 -0.252 0.000 2.540 215 S HA 0.113 4.584 4.470 0.001 0.000 0.218 215 S C 0.446 175.054 174.600 0.012 0.000 0.977 215 S CA -0.259 57.957 58.200 0.027 0.000 0.918 215 S CB -1.309 62.051 63.200 0.268 0.000 0.806 215 S HN 0.099 nan 8.310 nan 0.000 0.496 216 N N 0.923 119.592 118.700 -0.052 0.000 2.725 216 N HA -0.128 4.612 4.740 0.001 0.000 0.251 216 N C -1.131 174.378 175.510 -0.002 0.000 1.031 216 N CA 0.941 53.972 53.050 -0.033 0.000 0.720 216 N CB -1.687 36.785 38.487 -0.025 0.000 0.930 216 N HN 0.411 nan 8.380 nan 0.000 0.543 217 T N 0.713 115.282 114.554 0.024 0.000 2.779 217 T HA 0.418 4.769 4.350 0.001 0.000 0.280 217 T C 0.039 174.739 174.700 0.001 0.000 0.987 217 T CA -0.564 61.554 62.100 0.031 0.000 0.966 217 T CB 1.753 70.666 68.868 0.076 0.000 0.933 217 T HN 0.042 nan 8.240 nan 0.000 0.442 218 K N 1.927 122.311 120.400 -0.025 0.000 2.345 218 K HA 0.721 5.042 4.320 0.001 0.000 0.255 218 K C -1.298 175.265 176.600 -0.061 0.000 0.934 218 K CA -0.906 55.352 56.287 -0.049 0.000 0.801 218 K CB 2.677 35.148 32.500 -0.050 0.000 1.137 218 K HN 0.377 nan 8.250 nan 0.000 0.424 219 V N 2.627 122.489 119.914 -0.087 0.000 2.638 219 V HA 0.391 4.512 4.120 0.001 0.000 0.306 219 V C -1.658 174.365 176.094 -0.118 0.000 1.052 219 V CA -0.587 61.654 62.300 -0.098 0.000 0.885 219 V CB 1.877 33.632 31.823 -0.114 0.000 0.999 219 V HN 0.698 nan 8.190 nan 0.000 0.424 220 D N 4.898 125.238 120.400 -0.101 0.000 2.256 220 D HA 0.485 5.125 4.640 0.001 0.000 0.240 220 D C -0.854 175.388 176.300 -0.097 0.000 1.062 220 D CA -0.339 53.595 54.000 -0.111 0.000 0.832 220 D CB 2.162 42.913 40.800 -0.081 0.000 1.135 220 D HN 0.517 nan 8.370 nan 0.000 0.484 221 K N 1.805 122.134 120.400 -0.117 0.000 2.463 221 K HA 0.258 4.578 4.320 0.001 0.000 0.255 221 K C -0.384 176.203 176.600 -0.021 0.000 0.942 221 K CA -0.701 55.545 56.287 -0.068 0.000 0.814 221 K CB 1.806 34.259 32.500 -0.079 0.000 1.122 221 K HN 0.160 nan 8.250 nan 0.000 0.425 226 E N 4.834 125.121 120.200 0.145 0.000 2.378 226 E HA 0.881 5.232 4.350 0.001 0.000 0.265 226 E C -2.981 173.676 176.600 0.094 0.000 0.932 226 E CA -2.130 54.344 56.400 0.124 0.000 0.795 226 E CB 2.875 32.633 29.700 0.097 0.000 1.296 226 E HN 0.405 nan 8.360 nan 0.000 0.438 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.147 63.100 0.078 0.000 0.800 227 P CB 0.000 31.733 31.700 0.055 0.000 0.726