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 3oay_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSXXX XXXXXGTAAL 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 0.000 176.630 176.600 0.051 0.000 1.382 1 E CA 0.000 56.418 56.400 0.030 0.000 0.976 1 E CB 0.000 29.716 29.700 0.027 0.000 0.812 2 V N 3.325 123.268 119.914 0.048 0.000 2.599 2 V HA 0.387 4.492 4.120 -0.025 0.000 0.300 2 V C 0.164 176.321 176.094 0.105 0.000 1.034 2 V CA 1.305 63.664 62.300 0.098 0.000 1.115 2 V CB 0.649 32.441 31.823 -0.053 0.000 0.934 2 V HN 0.694 nan 8.190 nan 0.000 0.485 3 Q N 4.901 124.815 119.800 0.190 0.000 2.511 3 Q HA 0.856 5.181 4.340 -0.025 0.000 0.289 3 Q C -1.961 174.149 176.000 0.184 0.000 1.021 3 Q CA -1.122 54.770 55.803 0.148 0.000 0.785 3 Q CB 2.295 31.089 28.738 0.093 0.000 1.472 3 Q HN 0.397 nan 8.270 nan 0.000 0.411 4 L N 0.357 121.657 121.223 0.128 0.000 2.388 4 L HA 0.783 5.108 4.340 -0.025 0.000 0.264 4 L C -1.195 175.719 176.870 0.074 0.000 0.998 4 L CA -0.787 54.104 54.840 0.084 0.000 0.817 4 L CB 2.592 44.688 42.059 0.061 0.000 1.338 4 L HN 0.571 nan 8.230 nan 0.000 0.414 5 V N 0.919 120.866 119.914 0.055 0.000 2.524 5 V HA 0.422 4.527 4.120 -0.025 0.000 0.297 5 V C -0.667 175.482 176.094 0.092 0.000 1.035 5 V CA -0.773 61.574 62.300 0.079 0.000 0.867 5 V CB 1.710 33.577 31.823 0.073 0.000 1.004 5 V HN 0.682 nan 8.190 nan 0.000 0.426 6 E N 2.086 122.361 120.200 0.124 0.000 2.331 6 E HA 0.695 5.030 4.350 -0.025 0.000 0.272 6 E C -0.276 176.405 176.600 0.136 0.000 1.036 6 E CA -0.022 56.490 56.400 0.185 0.000 0.864 6 E CB 1.265 31.125 29.700 0.268 0.000 1.035 6 E HN 0.690 nan 8.360 nan 0.000 0.408 7 S N 0.710 116.485 115.700 0.124 0.000 2.632 7 S HA 0.885 5.340 4.470 -0.025 0.000 0.289 7 S C -0.045 174.572 174.600 0.028 0.000 1.115 7 S CA -0.399 57.837 58.200 0.061 0.000 0.889 7 S CB 1.860 65.083 63.200 0.038 0.000 1.116 7 S HN 0.885 nan 8.310 nan 0.000 0.486 8 G N -0.247 108.551 108.800 -0.004 0.000 2.728 8 G HA2 0.424 4.368 3.960 -0.025 0.000 0.294 8 G HA3 0.424 4.368 3.960 -0.025 0.000 0.294 8 G C 0.071 174.939 174.900 -0.054 0.000 1.342 8 G CA -0.254 44.821 45.100 -0.042 0.000 0.866 8 G HN 2.197 nan 8.290 nan 0.000 0.534 9 G N -2.025 106.719 108.800 -0.094 0.000 2.770 9 G HA2 0.607 4.552 3.960 -0.025 0.000 0.686 9 G HA3 0.607 4.552 3.960 -0.025 0.000 0.686 9 G C 0.866 175.729 174.900 -0.062 0.000 1.180 9 G CA 0.760 45.808 45.100 -0.087 0.000 0.767 9 G HN 3.119 nan 8.290 nan 0.000 0.646 10 G N -0.490 108.274 108.800 -0.059 0.000 2.373 10 G HA2 0.534 4.479 3.960 -0.025 0.000 0.250 10 G HA3 0.534 4.479 3.960 -0.025 0.000 0.250 10 G C -1.508 173.361 174.900 -0.051 0.000 1.304 10 G CA -0.133 44.939 45.100 -0.047 0.000 0.948 10 G HN 1.477 nan 8.290 nan 0.000 0.474 11 L N 0.494 121.684 121.223 -0.056 0.000 2.292 11 L HA 0.721 5.046 4.340 -0.025 0.000 0.284 11 L C 0.194 177.019 176.870 -0.075 0.000 1.065 11 L CA -0.486 54.317 54.840 -0.061 0.000 0.806 11 L CB 1.539 43.557 42.059 -0.068 0.000 1.175 11 L HN 0.481 nan 8.230 nan 0.000 0.431 12 V N 2.585 122.458 119.914 -0.068 0.000 2.709 12 V HA 0.441 4.546 4.120 -0.025 0.000 0.308 12 V C -0.180 175.875 176.094 -0.064 0.000 1.062 12 V CA -1.254 61.005 62.300 -0.067 0.000 0.901 12 V CB 2.014 33.803 31.823 -0.057 0.000 1.003 12 V HN 0.573 nan 8.190 nan 0.000 0.425 13 K N 2.302 122.656 120.400 -0.077 0.000 2.218 13 K HA 0.649 4.954 4.320 -0.025 0.000 0.276 13 K C 0.369 176.979 176.600 0.016 0.000 1.022 13 K CA -0.217 56.033 56.287 -0.061 0.000 0.946 13 K CB 1.365 33.789 32.500 -0.127 0.000 1.000 13 K HN 0.903 nan 8.250 nan 0.000 0.468 14 A N 1.357 124.195 122.820 0.029 0.000 2.587 14 A HA 0.276 4.581 4.320 -0.025 0.000 0.235 14 A C 1.286 178.913 177.584 0.072 0.000 1.044 14 A CA 1.107 53.174 52.037 0.049 0.000 0.754 14 A CB -0.683 18.345 19.000 0.048 0.000 0.968 14 A HN 0.975 nan 8.150 nan 0.000 0.509 15 G N 1.344 110.183 108.800 0.064 0.000 2.217 15 G HA2 -0.009 3.936 3.960 -0.025 0.000 0.246 15 G HA3 -0.009 3.936 3.960 -0.025 0.000 0.246 15 G C 1.000 175.939 174.900 0.065 0.000 0.990 15 G CA 0.552 45.693 45.100 0.067 0.000 0.627 15 G HN 1.998 nan 8.290 nan 0.000 0.522 16 G N -0.318 108.520 108.800 0.063 0.000 2.588 16 G HA2 0.600 4.545 3.960 -0.025 0.000 0.281 16 G HA3 0.600 4.545 3.960 -0.025 0.000 0.281 16 G C -0.021 174.881 174.900 0.003 0.000 1.236 16 G CA 0.728 45.859 45.100 0.052 0.000 0.969 16 G HN 0.886 nan 8.290 nan 0.000 0.504 17 S N -1.336 114.352 115.700 -0.020 0.000 2.568 17 S HA 0.711 5.166 4.470 -0.025 0.000 0.302 17 S C -1.116 173.418 174.600 -0.109 0.000 1.082 17 S CA -0.401 57.754 58.200 -0.075 0.000 1.009 17 S CB 1.758 64.918 63.200 -0.066 0.000 1.069 17 S HN 0.643 nan 8.310 nan 0.000 0.500 18 L N 2.451 123.564 121.223 -0.183 0.000 2.549 18 L HA 0.611 4.936 4.340 -0.025 0.000 0.259 18 L C -2.104 174.601 176.870 -0.275 0.000 0.934 18 L CA -0.434 54.283 54.840 -0.204 0.000 0.865 18 L CB 1.508 43.430 42.059 -0.227 0.000 1.352 18 L HN 0.520 nan 8.230 nan 0.000 0.410 19 I N 5.089 125.528 120.570 -0.219 0.000 2.474 19 I HA 0.487 4.642 4.170 -0.025 0.000 0.294 19 I C -0.391 175.604 176.117 -0.202 0.000 1.005 19 I CA -0.563 60.605 61.300 -0.220 0.000 1.113 19 I CB 1.487 39.412 38.000 -0.125 0.000 1.289 19 I HN 0.529 nan 8.210 nan 0.000 0.436 20 L N 4.545 125.602 121.223 -0.276 0.000 2.334 20 L HA 0.689 5.014 4.340 -0.025 0.000 0.272 20 L C 0.334 177.196 176.870 -0.013 0.000 1.020 20 L CA -0.476 54.231 54.840 -0.221 0.000 0.812 20 L CB 2.040 43.780 42.059 -0.531 0.000 1.264 20 L HN 0.776 nan 8.230 nan 0.000 0.439 21 S N -0.146 115.620 115.700 0.110 0.000 2.632 21 S HA 0.652 5.106 4.470 -0.025 0.000 0.289 21 S C -1.081 173.661 174.600 0.238 0.000 1.115 21 S CA -0.818 57.433 58.200 0.085 0.000 0.889 21 S CB 2.058 65.159 63.200 -0.166 0.000 1.116 21 S HN 0.734 nan 8.310 nan 0.000 0.486 22 c N 1.623 120.304 118.600 0.136 0.000 2.505 22 c HA 0.855 5.410 4.570 -0.025 0.000 0.342 22 c C 0.459 174.610 174.090 0.102 0.000 1.121 22 c CA 0.323 56.696 56.329 0.072 0.000 1.306 22 c CB 0.041 42.438 42.510 -0.187 0.000 1.897 22 c HN 1.263 nan 8.230 nan 0.000 0.446 23 G N 3.648 112.527 108.800 0.132 0.000 2.471 23 G HA2 0.771 4.716 3.960 -0.025 0.000 0.332 23 G HA3 0.771 4.716 3.960 -0.025 0.000 0.332 23 G C -0.619 174.214 174.900 -0.111 0.000 1.176 23 G CA -0.000 45.128 45.100 0.048 0.000 0.949 23 G HN 1.762 nan 8.290 nan 0.000 0.488 24 V N -2.230 117.520 119.914 -0.272 0.000 3.102 24 V HA 0.933 5.038 4.120 -0.025 0.000 0.312 24 V C -0.324 175.606 176.094 -0.272 0.000 1.135 24 V CA -0.898 61.226 62.300 -0.294 0.000 1.022 24 V CB 1.730 33.141 31.823 -0.687 0.000 1.056 24 V HN 0.741 nan 8.190 nan 0.000 0.436 25 S N 2.056 117.672 115.700 -0.140 0.000 2.536 25 S HA 0.645 5.100 4.470 -0.025 0.000 0.287 25 S C -0.008 174.609 174.600 0.027 0.000 1.101 25 S CA -0.311 57.842 58.200 -0.079 0.000 0.950 25 S CB 1.282 64.480 63.200 -0.004 0.000 1.056 25 S HN 1.075 nan 8.310 nan 0.000 0.481 26 N N 0.181 118.880 118.700 -0.001 0.000 2.948 26 N HA -0.164 4.561 4.740 -0.025 0.000 0.239 26 N C -0.550 175.083 175.510 0.205 0.000 0.954 26 N CA 1.748 54.849 53.050 0.085 0.000 0.941 26 N CB -1.632 36.915 38.487 0.100 0.000 1.101 26 N HN 0.705 nan 8.380 nan 0.000 0.579 27 F N -1.759 118.153 119.950 -0.064 0.000 2.686 27 F HA 0.764 5.276 4.527 -0.025 0.000 0.311 27 F C -0.667 175.094 175.800 -0.064 0.000 1.128 27 F CA -1.323 56.642 58.000 -0.058 0.000 0.946 27 F CB 1.034 39.983 39.000 -0.084 0.000 1.336 27 F HN -0.359 nan 8.300 nan 0.000 0.457 28 R N 2.578 123.039 120.500 -0.065 0.000 2.474 28 R HA 0.429 4.754 4.340 -0.025 0.000 0.295 28 R C 0.859 177.142 176.300 -0.028 0.000 0.980 28 R CA -0.521 55.478 56.100 -0.168 0.000 0.934 28 R CB 1.721 31.995 30.300 -0.043 0.000 1.101 28 R HN 1.051 nan 8.270 nan 0.000 0.469 29 I N -1.237 119.248 120.570 -0.141 0.000 3.111 29 I HA -0.084 4.071 4.170 -0.025 0.000 0.272 29 I C 1.832 178.033 176.117 0.139 0.000 1.268 29 I CA 0.872 62.210 61.300 0.062 0.000 1.467 29 I CB -0.011 37.952 38.000 -0.061 0.000 1.087 29 I HN 0.469 nan 8.210 nan 0.000 0.467 30 S N 2.400 118.137 115.700 0.061 0.000 2.383 30 S HA -0.148 4.307 4.470 -0.025 0.000 0.229 30 S C 2.106 176.716 174.600 0.017 0.000 1.030 30 S CA 1.369 59.588 58.200 0.032 0.000 1.002 30 S CB -0.408 62.796 63.200 0.007 0.000 0.829 30 S HN 0.656 nan 8.310 nan 0.000 0.467 31 A N 0.679 123.497 122.820 -0.004 0.000 2.235 31 A HA 0.200 4.505 4.320 -0.025 0.000 0.208 31 A C 0.545 177.896 177.584 -0.388 0.000 1.172 31 A CA 0.060 51.987 52.037 -0.184 0.000 0.786 31 A CB -0.326 18.533 19.000 -0.235 0.000 0.804 31 A HN 0.731 nan 8.150 nan 0.000 0.479 32 H N -0.565 118.524 119.070 0.032 0.000 2.524 32 H HA 0.258 4.799 4.556 -0.025 0.000 0.353 32 H C -0.512 174.816 175.328 -0.001 0.000 1.136 32 H CA -0.396 55.660 56.048 0.012 0.000 1.193 32 H CB 1.163 30.936 29.762 0.018 0.000 1.558 32 H HN 0.022 nan 8.280 nan 0.000 0.515 33 T N 4.550 119.153 114.554 0.082 0.000 2.853 33 T HA 0.117 4.452 4.350 -0.025 0.000 0.298 33 T C 0.720 175.406 174.700 -0.023 0.000 0.978 33 T CA -0.146 61.979 62.100 0.043 0.000 1.152 33 T CB -0.016 68.875 68.868 0.038 0.000 0.914 33 T HN 0.225 nan 8.240 nan 0.000 0.539 34 M N 3.696 123.266 119.600 -0.050 0.000 2.578 34 M HA 0.477 4.942 4.480 -0.025 0.000 0.321 34 M C 0.096 176.268 176.300 -0.214 0.000 1.182 34 M CA -0.720 54.477 55.300 -0.172 0.000 0.965 34 M CB 1.664 34.184 32.600 -0.135 0.000 1.694 34 M HN 0.513 nan 8.290 nan 0.000 0.461 35 N N 0.543 118.994 118.700 -0.415 0.000 2.284 35 N HA 0.487 5.212 4.740 -0.025 0.000 0.289 35 N C -1.899 173.373 175.510 -0.397 0.000 1.179 35 N CA -0.419 52.450 53.050 -0.301 0.000 0.774 35 N CB 2.311 40.452 38.487 -0.577 0.000 1.548 35 N HN 0.554 nan 8.380 nan 0.000 0.473 36 W N 0.659 121.953 121.300 -0.010 0.000 2.606 36 W HA 0.644 5.289 4.660 -0.025 0.000 0.332 36 W C -0.326 176.267 176.519 0.124 0.000 1.052 36 W CA -0.506 56.883 57.345 0.074 0.000 1.223 36 W CB 1.522 31.058 29.460 0.128 0.000 1.383 36 W HN -0.005 nan 8.180 nan 0.000 0.524 37 V N 3.291 123.499 119.914 0.491 0.000 2.925 37 V HA 0.630 4.735 4.120 -0.025 0.000 0.311 37 V C -0.476 175.894 176.094 0.461 0.000 1.104 37 V CA -1.394 61.201 62.300 0.492 0.000 0.954 37 V CB 2.218 34.427 31.823 0.643 0.000 1.022 37 V HN 0.589 nan 8.190 nan 0.000 0.427 38 R N 2.483 123.124 120.500 0.235 0.000 2.795 38 R HA 0.775 5.100 4.340 -0.025 0.000 0.275 38 R C -0.945 175.439 176.300 0.140 0.000 0.981 38 R CA -1.007 55.069 56.100 -0.041 0.000 0.917 38 R CB 2.474 32.336 30.300 -0.729 0.000 1.202 38 R HN 0.622 nan 8.270 nan 0.000 0.469 39 R N 2.381 122.975 120.500 0.157 0.000 2.310 39 R HA 0.287 4.612 4.340 -0.025 0.000 0.324 39 R C -0.145 176.188 176.300 0.055 0.000 0.955 39 R CA -0.646 55.556 56.100 0.169 0.000 0.830 39 R CB 1.519 31.994 30.300 0.292 0.000 1.154 39 R HN 0.639 nan 8.270 nan 0.000 0.458 40 V N 2.597 122.537 119.914 0.044 0.000 3.036 40 V HA 0.432 4.537 4.120 -0.025 0.000 0.308 40 V C -1.966 174.151 176.094 0.039 0.000 1.070 40 V CA -1.697 60.622 62.300 0.031 0.000 1.056 40 V CB 1.286 33.129 31.823 0.033 0.000 1.084 40 V HN 0.658 nan 8.190 nan 0.000 0.471 41 P HA 0.012 nan 4.420 nan 0.000 0.219 41 P C 1.450 178.768 177.300 0.029 0.000 1.146 41 P CA 1.708 64.828 63.100 0.033 0.000 0.808 41 P CB -0.030 31.688 31.700 0.031 0.000 0.779 42 G N -1.780 107.037 108.800 0.028 0.000 2.744 42 G HA2 0.184 4.129 3.960 -0.025 0.000 0.211 42 G HA3 0.184 4.129 3.960 -0.025 0.000 0.211 42 G C 1.169 176.083 174.900 0.023 0.000 1.143 42 G CA 0.646 45.760 45.100 0.024 0.000 0.788 42 G HN 0.412 nan 8.290 nan 0.000 0.534 43 G N -1.548 107.269 108.800 0.029 0.000 2.278 43 G HA2 -0.006 3.939 3.960 -0.025 0.000 0.210 43 G HA3 -0.006 3.939 3.960 -0.025 0.000 0.210 43 G C 0.752 175.668 174.900 0.027 0.000 1.000 43 G CA 0.132 45.248 45.100 0.026 0.000 0.635 43 G HN 1.021 nan 8.290 nan 0.000 0.495 44 G N -0.062 108.758 108.800 0.033 0.000 2.537 44 G HA2 0.629 4.574 3.960 -0.025 0.000 0.273 44 G HA3 0.629 4.574 3.960 -0.025 0.000 0.273 44 G C 0.076 175.014 174.900 0.064 0.000 1.189 44 G CA -0.575 44.547 45.100 0.037 0.000 0.881 44 G HN 0.594 nan 8.290 nan 0.000 0.535 45 L N 0.123 121.391 121.223 0.075 0.000 2.360 45 L HA 0.495 4.820 4.340 -0.025 0.000 0.271 45 L C 0.086 177.048 176.870 0.154 0.000 1.057 45 L CA -0.482 54.438 54.840 0.134 0.000 0.803 45 L CB 1.584 43.728 42.059 0.142 0.000 1.207 45 L HN 0.487 nan 8.230 nan 0.000 0.445 46 E N 1.262 121.577 120.200 0.192 0.000 2.241 46 E HA 0.121 4.456 4.350 -0.025 0.000 0.263 46 E C -1.605 175.169 176.600 0.291 0.000 0.882 46 E CA -0.697 55.824 56.400 0.202 0.000 0.769 46 E CB 2.186 31.957 29.700 0.120 0.000 1.185 46 E HN 0.420 nan 8.360 nan 0.000 0.415 47 W N 4.567 125.973 121.300 0.176 0.000 2.251 47 W HA 0.131 4.776 4.660 -0.024 0.000 0.327 47 W C -0.301 176.349 176.519 0.218 0.000 1.361 47 W CA 0.157 57.641 57.345 0.230 0.000 1.234 47 W CB 0.634 30.212 29.460 0.196 0.000 1.212 47 W HN 0.341 nan 8.180 nan 0.000 0.557 48 V N 4.697 124.267 119.914 -0.572 0.000 2.743 48 V HA 0.482 4.586 4.120 -0.025 0.000 0.237 48 V C 0.707 176.284 176.094 -0.862 0.000 1.113 48 V CA 0.881 62.901 62.300 -0.465 0.000 1.141 48 V CB -0.533 31.354 31.823 0.107 0.000 0.873 48 V HN 0.736 nan 8.190 nan 0.000 0.486 49 A N -0.684 121.658 122.820 -0.796 0.000 2.604 49 A HA 0.769 5.074 4.320 -0.025 0.000 0.295 49 A C -0.875 176.744 177.584 0.058 0.000 1.067 49 A CA 0.057 51.831 52.037 -0.438 0.000 0.683 49 A CB 1.911 20.895 19.000 -0.027 0.000 1.281 49 A HN 0.165 nan 8.150 nan 0.000 0.407 50 S N 0.556 116.379 115.700 0.204 0.000 2.541 50 S HA 0.842 5.296 4.470 -0.025 0.000 0.280 50 S C -0.995 173.677 174.600 0.120 0.000 1.112 50 S CA -0.415 57.959 58.200 0.290 0.000 0.925 50 S CB 1.046 64.528 63.200 0.470 0.000 1.067 50 S HN 1.426 nan 8.310 nan 0.000 0.479 51 I N 2.357 122.993 120.570 0.110 0.000 3.174 51 I HA 0.609 4.764 4.170 -0.025 0.000 0.313 51 I C -0.170 176.010 176.117 0.105 0.000 1.155 51 I CA -0.698 60.666 61.300 0.108 0.000 0.977 51 I CB 2.360 40.431 38.000 0.119 0.000 1.248 51 I HN 0.828 nan 8.210 nan 0.000 0.453 52 T N 0.736 115.329 114.554 0.066 0.000 2.897 52 T HA 0.285 4.620 4.350 -0.025 0.000 0.294 52 T C 0.640 175.355 174.700 0.024 0.000 1.004 52 T CA 0.312 62.433 62.100 0.034 0.000 1.106 52 T CB 1.061 69.934 68.868 0.009 0.000 0.949 52 T HN 1.362 nan 8.240 nan 0.000 0.520 53 S N 1.098 116.810 115.700 0.019 0.000 3.445 53 S HA -0.295 4.160 4.470 -0.025 0.000 0.319 53 S C 0.878 175.485 174.600 0.010 0.000 1.209 53 S CA 0.796 59.002 58.200 0.011 0.000 0.934 53 S CB -2.966 60.230 63.200 -0.007 0.000 0.999 53 S HN 2.067 nan 8.310 nan 0.000 0.582 54 S N -1.214 114.505 115.700 0.031 0.000 3.473 54 S HA -0.272 4.183 4.470 -0.025 0.000 0.339 54 S C 1.280 175.875 174.600 -0.009 0.000 1.148 54 S CA 1.339 59.563 58.200 0.041 0.000 0.969 54 S CB -2.603 60.631 63.200 0.056 0.000 0.936 54 S HN 1.013 nan 8.310 nan 0.000 0.530 55 T N -0.341 114.173 114.554 -0.066 0.000 2.665 55 T HA -0.116 4.219 4.350 -0.025 0.000 0.268 55 T C 0.539 175.024 174.700 -0.358 0.000 1.035 55 T CA 1.659 63.606 62.100 -0.254 0.000 1.151 55 T CB -0.170 68.489 68.868 -0.347 0.000 0.862 55 T HN 0.601 nan 8.240 nan 0.000 0.438 56 Y N 0.532 120.862 120.300 0.050 0.000 2.376 56 Y HA 0.570 5.105 4.550 -0.025 0.000 0.340 56 Y C 0.175 176.110 175.900 0.058 0.000 0.965 56 Y CA -1.295 56.839 58.100 0.058 0.000 1.078 56 Y CB 1.384 39.875 38.460 0.051 0.000 1.193 56 Y HN -0.131 nan 8.280 nan 0.000 0.452 57 R N 2.288 122.920 120.500 0.219 0.000 2.534 57 R HA 0.567 4.892 4.340 -0.025 0.000 0.301 57 R C -1.659 174.653 176.300 0.021 0.000 0.961 57 R CA -0.899 55.251 56.100 0.084 0.000 0.871 57 R CB 1.921 32.289 30.300 0.112 0.000 1.170 57 R HN 0.654 nan 8.270 nan 0.000 0.446 58 D N 0.847 121.161 120.400 -0.144 0.000 2.671 58 D HA 0.420 5.045 4.640 -0.025 0.000 0.232 58 D C -1.317 174.791 176.300 -0.320 0.000 1.114 58 D CA -0.366 53.641 54.000 0.011 0.000 0.858 58 D CB 1.594 42.577 40.800 0.306 0.000 1.544 58 D HN 0.291 nan 8.370 nan 0.000 0.471 59 Y N 0.213 120.641 120.300 0.214 0.000 2.545 59 Y HA 0.619 5.154 4.550 -0.025 0.000 0.348 59 Y C 0.203 176.034 175.900 -0.116 0.000 1.002 59 Y CA -1.514 56.520 58.100 -0.110 0.000 1.039 59 Y CB 1.657 40.093 38.460 -0.040 0.000 1.271 59 Y HN 0.448 nan 8.280 nan 0.000 0.467 60 A N 1.187 123.844 122.820 -0.273 0.000 2.483 60 A HA 0.071 4.376 4.320 -0.025 0.000 0.238 60 A C 0.763 178.380 177.584 0.055 0.000 1.070 60 A CA -0.102 51.946 52.037 0.018 0.000 0.770 60 A CB 0.076 19.027 19.000 -0.081 0.000 1.008 60 A HN 0.910 nan 8.150 nan 0.000 0.497 61 D N 1.820 122.282 120.400 0.103 0.000 2.133 61 D HA -0.175 4.450 4.640 -0.025 0.000 0.195 61 D C 2.131 178.417 176.300 -0.022 0.000 0.997 61 D CA 2.141 56.172 54.000 0.052 0.000 0.840 61 D CB -0.305 40.532 40.800 0.063 0.000 0.947 61 D HN 0.686 nan 8.370 nan 0.000 0.452 62 A N 0.173 122.965 122.820 -0.046 0.000 2.070 62 A HA -0.093 4.211 4.320 -0.025 0.000 0.220 62 A C 2.178 179.625 177.584 -0.229 0.000 1.159 62 A CA 1.808 53.785 52.037 -0.100 0.000 0.656 62 A CB -0.238 18.717 19.000 -0.075 0.000 0.800 62 A HN 0.283 nan 8.150 nan 0.000 0.453 63 V N -4.995 114.720 119.914 -0.331 0.000 3.556 63 V HA 0.296 4.401 4.120 -0.025 0.000 0.287 63 V C 0.472 176.324 176.094 -0.402 0.000 1.422 63 V CA -0.285 61.628 62.300 -0.646 0.000 1.038 63 V CB -0.330 30.713 31.823 -1.301 0.000 0.850 63 V HN 0.134 nan 8.190 nan 0.000 0.437 64 K N 2.188 122.465 120.400 -0.204 0.000 2.491 64 K HA 0.288 4.592 4.320 -0.025 0.000 0.279 64 K C 1.358 177.844 176.600 -0.190 0.000 1.026 64 K CA 1.322 57.505 56.287 -0.173 0.000 1.070 64 K CB 0.196 32.683 32.500 -0.022 0.000 0.887 64 K HN 0.996 nan 8.250 nan 0.000 0.481 65 G N 4.334 112.979 108.800 -0.259 0.000 2.217 65 G HA2 -0.294 3.651 3.960 -0.025 0.000 0.246 65 G HA3 -0.294 3.651 3.960 -0.025 0.000 0.246 65 G C 0.984 175.819 174.900 -0.107 0.000 0.990 65 G CA 0.427 45.434 45.100 -0.154 0.000 0.627 65 G HN 0.641 nan 8.290 nan 0.000 0.522 66 R N -1.354 119.092 120.500 -0.091 0.000 2.287 66 R HA 0.403 4.728 4.340 -0.025 0.000 0.197 66 R C 0.028 176.484 176.300 0.260 0.000 0.900 66 R CA 0.173 56.312 56.100 0.064 0.000 1.052 66 R CB 0.455 30.814 30.300 0.098 0.000 1.117 66 R HN 0.253 nan 8.270 nan 0.000 0.568 67 F N 0.376 120.190 119.950 -0.225 0.000 2.507 67 F HA 0.452 4.964 4.527 -0.025 0.000 0.327 67 F C 0.165 175.817 175.800 -0.246 0.000 1.068 67 F CA -1.026 56.868 58.000 -0.176 0.000 0.965 67 F CB 2.138 41.096 39.000 -0.070 0.000 1.192 67 F HN -0.329 nan 8.300 nan 0.000 0.476 68 T N 1.890 116.514 114.554 0.118 0.000 2.921 68 T HA 0.480 4.815 4.350 -0.025 0.000 0.297 68 T C -1.324 173.555 174.700 0.297 0.000 1.013 68 T CA -0.563 61.666 62.100 0.215 0.000 0.990 68 T CB 2.042 70.960 68.868 0.084 0.000 1.023 68 T HN 0.440 nan 8.240 nan 0.000 0.447 69 V N 2.897 123.077 119.914 0.443 0.000 2.483 69 V HA 0.846 4.951 4.120 -0.025 0.000 0.295 69 V C -0.624 175.637 176.094 0.277 0.000 1.035 69 V CA 0.006 62.497 62.300 0.317 0.000 0.896 69 V CB 1.718 33.718 31.823 0.294 0.000 0.986 69 V HN 0.995 nan 8.190 nan 0.000 0.447 70 S N 5.893 121.773 115.700 0.300 0.000 2.667 70 S HA 0.789 5.244 4.470 -0.025 0.000 0.292 70 S C -0.912 173.881 174.600 0.322 0.000 1.126 70 S CA -0.964 57.398 58.200 0.270 0.000 0.881 70 S CB 1.985 65.322 63.200 0.227 0.000 1.132 70 S HN 1.006 nan 8.310 nan 0.000 0.492 71 R N 0.169 120.823 120.500 0.257 0.000 2.808 71 R HA 0.750 5.075 4.340 -0.025 0.000 0.272 71 R C -2.204 174.234 176.300 0.230 0.000 0.995 71 R CA -0.795 55.443 56.100 0.230 0.000 0.917 71 R CB 1.378 31.762 30.300 0.139 0.000 1.217 71 R HN 0.509 nan 8.270 nan 0.000 0.471 72 D N 0.745 121.276 120.400 0.218 0.000 2.389 72 D HA 0.182 4.807 4.640 -0.025 0.000 0.256 72 D C -0.540 175.816 176.300 0.093 0.000 1.239 72 D CA -0.450 53.675 54.000 0.208 0.000 0.925 72 D CB 1.318 42.347 40.800 0.383 0.000 1.145 72 D HN 0.510 nan 8.370 nan 0.000 0.542 73 D N 2.535 122.968 120.400 0.055 0.000 2.312 73 D HA -0.022 4.603 4.640 -0.025 0.000 0.211 73 D C 1.910 178.196 176.300 -0.023 0.000 0.964 73 D CA 0.534 54.535 54.000 0.002 0.000 0.877 73 D CB 0.586 41.393 40.800 0.012 0.000 0.924 73 D HN 0.512 nan 8.370 nan 0.000 0.515 74 L N 0.161 121.388 121.223 0.007 0.000 2.270 74 L HA 0.068 4.393 4.340 -0.025 0.000 0.210 74 L C 1.624 178.472 176.870 -0.036 0.000 1.104 74 L CA 0.775 55.612 54.840 -0.005 0.000 0.804 74 L CB -0.002 42.071 42.059 0.024 0.000 0.937 74 L HN -0.120 nan 8.230 nan 0.000 0.450 75 E N -0.773 119.406 120.200 -0.036 0.000 2.562 75 E HA 0.041 4.376 4.350 -0.025 0.000 0.214 75 E C -0.670 175.598 176.600 -0.552 0.000 0.979 75 E CA -0.008 56.309 56.400 -0.137 0.000 1.002 75 E CB 0.687 30.475 29.700 0.147 0.000 1.048 75 E HN 0.280 nan 8.360 nan 0.000 0.488 76 D N 0.368 120.522 120.400 -0.411 0.000 2.760 76 D HA -0.175 4.450 4.640 -0.025 0.000 0.244 76 D C -0.766 175.079 176.300 -0.758 0.000 1.123 76 D CA 0.949 54.636 54.000 -0.522 0.000 0.719 76 D CB -1.531 38.943 40.800 -0.543 0.000 1.045 76 D HN 0.155 nan 8.370 nan 0.000 0.426 77 F N -0.899 118.976 119.950 -0.125 0.000 2.593 77 F HA 0.625 5.137 4.527 -0.024 0.000 0.320 77 F C 0.512 176.184 175.800 -0.212 0.000 1.060 77 F CA -1.031 56.832 58.000 -0.228 0.000 0.940 77 F CB 1.921 40.719 39.000 -0.337 0.000 1.268 77 F HN -0.242 nan 8.300 nan 0.000 0.475 78 V N 1.464 121.346 119.914 -0.053 0.000 2.735 78 V HA 0.456 4.561 4.120 -0.025 0.000 0.310 78 V C -1.337 174.787 176.094 0.051 0.000 1.061 78 V CA -1.178 61.149 62.300 0.045 0.000 0.913 78 V CB 1.885 33.714 31.823 0.010 0.000 1.005 78 V HN 0.563 nan 8.190 nan 0.000 0.428 79 Y N 3.481 124.011 120.300 0.383 0.000 2.468 79 Y HA 0.789 5.324 4.550 -0.026 0.000 0.342 79 Y C -0.397 175.590 175.900 0.146 0.000 1.021 79 Y CA -0.986 57.266 58.100 0.253 0.000 1.079 79 Y CB 2.060 40.577 38.460 0.094 0.000 1.226 79 Y HN 0.505 nan 8.280 nan 0.000 0.460 80 L N 3.079 124.237 121.223 -0.108 0.000 2.415 80 L HA 0.445 4.769 4.340 -0.025 0.000 0.268 80 L C -0.941 175.674 176.870 -0.426 0.000 0.984 80 L CA -0.439 54.096 54.840 -0.508 0.000 0.853 80 L CB 1.262 42.463 42.059 -1.430 0.000 1.215 80 L HN 0.666 nan 8.230 nan 0.000 0.419 81 Q N 4.482 124.120 119.800 -0.269 0.000 2.317 81 Q HA 0.760 5.085 4.340 -0.025 0.000 0.229 81 Q C -0.963 174.732 176.000 -0.509 0.000 0.984 81 Q CA -0.270 55.353 55.803 -0.299 0.000 0.911 81 Q CB 1.803 30.448 28.738 -0.156 0.000 1.217 81 Q HN 0.637 nan 8.270 nan 0.000 0.501 82 M N 0.395 120.039 119.600 0.074 0.000 2.755 82 M HA 0.386 4.851 4.480 -0.025 0.000 0.276 82 M C -1.516 174.833 176.300 0.082 0.000 1.129 82 M CA -0.502 54.858 55.300 0.100 0.000 0.832 82 M CB 2.524 35.156 32.600 0.052 0.000 1.700 82 M HN 0.477 nan 8.290 nan 0.000 0.518 83 R N 0.080 120.637 120.500 0.095 0.000 2.807 83 R HA 0.598 4.923 4.340 -0.025 0.000 0.276 83 R C 0.641 176.984 176.300 0.071 0.000 0.979 83 R CA -0.888 55.253 56.100 0.069 0.000 0.928 83 R CB 2.006 32.341 30.300 0.059 0.000 1.191 83 R HN 0.483 nan 8.270 nan 0.000 0.471 84 V N 1.896 121.842 119.914 0.054 0.000 2.313 84 V HA -0.324 3.781 4.120 -0.025 0.000 0.253 84 V C 2.152 178.284 176.094 0.063 0.000 1.070 84 V CA 2.389 64.720 62.300 0.051 0.000 1.057 84 V CB -0.540 31.306 31.823 0.038 0.000 0.653 84 V HN 0.865 nan 8.190 nan 0.000 0.450 85 E N -0.447 119.790 120.200 0.062 0.000 2.511 85 E HA -0.175 4.160 4.350 -0.025 0.000 0.196 85 E C 0.968 177.625 176.600 0.095 0.000 1.066 85 E CA 0.882 57.320 56.400 0.064 0.000 0.871 85 E CB -0.362 29.364 29.700 0.044 0.000 0.863 85 E HN 0.591 nan 8.360 nan 0.000 0.520 86 D N 1.597 122.080 120.400 0.138 0.000 2.363 86 D HA -0.014 4.610 4.640 -0.025 0.000 0.220 86 D C -0.037 176.429 176.300 0.276 0.000 0.994 86 D CA 0.456 54.605 54.000 0.248 0.000 0.890 86 D CB 0.012 41.005 40.800 0.322 0.000 0.906 86 D HN 0.065 nan 8.370 nan 0.000 0.530 87 T N 1.410 116.064 114.554 0.168 0.000 2.867 87 T HA 0.417 4.752 4.350 -0.025 0.000 0.297 87 T C 0.244 175.023 174.700 0.132 0.000 0.989 87 T CA 0.071 62.260 62.100 0.147 0.000 1.159 87 T CB 0.867 69.786 68.868 0.084 0.000 0.928 87 T HN 0.167 nan 8.240 nan 0.000 0.538 88 A N 3.678 126.594 122.820 0.161 0.000 2.503 88 A HA 0.571 4.876 4.320 -0.025 0.000 0.292 88 A C -1.401 176.213 177.584 0.050 0.000 1.022 88 A CA -0.948 51.110 52.037 0.034 0.000 0.635 88 A CB 0.638 19.533 19.000 -0.175 0.000 1.327 88 A HN 0.708 nan 8.150 nan 0.000 0.441 89 I N 1.080 121.608 120.570 -0.070 0.000 2.342 89 I HA 0.380 4.535 4.170 -0.025 0.000 0.291 89 I C -1.070 174.826 176.117 -0.369 0.000 1.010 89 I CA -0.222 60.985 61.300 -0.155 0.000 1.308 89 I CB 0.743 38.607 38.000 -0.227 0.000 1.400 89 I HN 0.551 nan 8.210 nan 0.000 0.488 90 Y N 5.802 125.955 120.300 -0.246 0.000 2.330 90 Y HA 0.474 5.009 4.550 -0.025 0.000 0.336 90 Y C -0.602 175.244 175.900 -0.090 0.000 1.036 90 Y CA -0.392 57.682 58.100 -0.044 0.000 1.125 90 Y CB 1.072 39.583 38.460 0.084 0.000 1.194 90 Y HN 0.324 nan 8.280 nan 0.000 0.469 91 Y N 1.393 121.990 120.300 0.495 0.000 2.446 91 Y HA 0.548 5.083 4.550 -0.024 0.000 0.345 91 Y C 0.034 176.013 175.900 0.133 0.000 0.984 91 Y CA -1.575 56.743 58.100 0.363 0.000 1.058 91 Y CB 1.161 39.898 38.460 0.462 0.000 1.220 91 Y HN 0.668 nan 8.280 nan 0.000 0.455 92 c N 0.606 119.145 118.600 -0.100 0.000 2.370 92 c HA 0.997 5.552 4.570 -0.025 0.000 0.354 92 c C 0.108 173.944 174.090 -0.424 0.000 1.218 92 c CA -0.764 55.168 56.329 -0.661 0.000 2.154 92 c CB 0.107 41.940 42.510 -1.128 0.000 2.391 92 c HN 1.007 nan 8.230 nan 0.000 0.540 93 A N 2.722 125.150 122.820 -0.653 0.000 2.455 93 A HA 0.801 5.106 4.320 -0.025 0.000 0.300 93 A C -0.552 176.577 177.584 -0.759 0.000 1.040 93 A CA -0.611 50.910 52.037 -0.859 0.000 0.697 93 A CB 1.084 19.175 19.000 -1.515 0.000 1.265 93 A HN 1.043 nan 8.150 nan 0.000 0.407 94 R N 1.988 122.125 120.500 -0.604 0.000 2.312 94 R HA 0.428 4.753 4.340 -0.025 0.000 0.311 94 R C -0.640 175.400 176.300 -0.433 0.000 1.004 94 R CA -0.395 55.426 56.100 -0.465 0.000 0.902 94 R CB 0.902 30.903 30.300 -0.498 0.000 1.073 94 R HN 0.723 nan 8.270 nan 0.000 0.457 95 K N 3.373 123.601 120.400 -0.287 0.000 2.227 95 K HA 0.378 4.683 4.320 -0.025 0.000 0.280 95 K C -0.500 176.152 176.600 0.087 0.000 1.041 95 K CA 0.461 56.706 56.287 -0.071 0.000 0.905 95 K CB 1.077 33.564 32.500 -0.023 0.000 1.068 95 K HN 0.897 nan 8.250 nan 0.000 0.470 96 G N 1.855 110.703 108.800 0.080 0.000 2.781 96 G HA2 -0.189 3.756 3.960 -0.025 0.000 0.683 96 G HA3 -0.189 3.756 3.960 -0.025 0.000 0.683 96 G C -0.421 174.499 174.900 0.033 0.000 1.390 96 G CA -0.280 44.896 45.100 0.127 0.000 0.850 96 G HN 0.956 nan 8.290 nan 0.000 0.557 97 S N -1.577 114.176 115.700 0.087 0.000 3.939 97 S HA 0.627 5.082 4.470 -0.025 0.000 0.302 97 S C 0.782 175.434 174.600 0.086 0.000 1.108 97 S CA 0.777 58.955 58.200 -0.037 0.000 1.225 97 S CB 0.592 63.736 63.200 -0.094 0.000 1.467 97 S HN 0.570 nan 8.310 nan 0.000 0.735 98 D N 0.751 121.163 120.400 0.020 0.000 2.221 98 D HA -0.012 4.613 4.640 -0.025 0.000 0.204 98 D C 1.764 178.083 176.300 0.032 0.000 0.982 98 D CA 0.908 54.930 54.000 0.036 0.000 0.857 98 D CB -0.180 40.628 40.800 0.013 0.000 0.934 98 D HN 0.307 nan 8.370 nan 0.000 0.475 99 R N 0.037 120.552 120.500 0.025 0.000 2.009 99 R HA -0.001 4.324 4.340 -0.025 0.000 0.213 99 R C 0.197 176.518 176.300 0.035 0.000 1.297 99 R CA 0.190 56.303 56.100 0.020 0.000 1.008 99 R CB -0.739 29.567 30.300 0.011 0.000 0.852 99 R HN -0.020 nan 8.270 nan 0.000 0.475 100 F N 3.477 123.431 119.950 0.007 0.000 2.516 100 F HA 0.054 4.565 4.527 -0.025 0.000 0.351 100 F C 1.255 177.054 175.800 -0.000 0.000 1.208 100 F CA -0.386 57.545 58.000 -0.114 0.000 1.073 100 F CB -0.090 38.740 39.000 -0.283 0.000 1.203 100 F HN 0.248 nan 8.300 nan 0.000 0.602 101 D N 1.974 122.425 120.400 0.085 0.000 2.234 101 D HA 0.060 4.685 4.640 -0.025 0.000 0.205 101 D C 0.778 177.109 176.300 0.052 0.000 0.962 101 D CA 0.761 54.794 54.000 0.055 0.000 0.855 101 D CB 0.584 41.354 40.800 -0.050 0.000 0.951 101 D HN 0.412 nan 8.370 nan 0.000 0.500 102 A N 0.071 122.843 122.820 -0.079 0.000 2.449 102 A HA 0.540 4.845 4.320 -0.025 0.000 0.302 102 A C -1.913 175.613 177.584 -0.097 0.000 1.048 102 A CA -0.665 51.349 52.037 -0.039 0.000 0.708 102 A CB 1.353 20.193 19.000 -0.266 0.000 1.274 102 A HN 0.037 nan 8.150 nan 0.000 0.410 103 W N 0.750 122.013 121.300 -0.062 0.000 3.032 103 W HA 0.606 5.251 4.660 -0.026 0.000 0.335 103 W C 0.550 177.084 176.519 0.025 0.000 1.154 103 W CA -0.148 57.182 57.345 -0.026 0.000 1.204 103 W CB 2.005 31.432 29.460 -0.054 0.000 1.416 103 W HN 1.065 nan 8.180 nan 0.000 0.521 104 G N 1.814 110.789 108.800 0.292 0.000 2.580 104 G HA2 0.406 4.351 3.960 -0.025 0.000 0.278 104 G HA3 0.406 4.351 3.960 -0.025 0.000 0.278 104 G C -1.652 173.471 174.900 0.372 0.000 1.212 104 G CA -1.021 44.231 45.100 0.254 0.000 0.939 104 G HN 0.307 nan 8.290 nan 0.000 0.513 105 P HA 0.137 nan 4.420 nan 0.000 0.233 105 P C 0.814 178.307 177.300 0.322 0.000 1.167 105 P CA 1.169 64.434 63.100 0.275 0.000 0.770 105 P CB 0.228 32.025 31.700 0.162 0.000 0.837 106 G N -1.076 107.877 108.800 0.254 0.000 2.712 106 G HA2 -0.029 3.916 3.960 -0.025 0.000 0.686 106 G HA3 -0.029 3.916 3.960 -0.025 0.000 0.686 106 G C -1.059 173.842 174.900 0.002 0.000 1.181 106 G CA -0.476 44.588 45.100 -0.061 0.000 0.762 106 G HN 0.308 nan 8.290 nan 0.000 0.641 107 T N 0.155 114.714 114.554 0.007 0.000 2.841 107 T HA 0.611 4.946 4.350 -0.025 0.000 0.283 107 T C 0.261 174.990 174.700 0.049 0.000 1.000 107 T CA -0.129 61.999 62.100 0.046 0.000 0.977 107 T CB 1.381 70.294 68.868 0.075 0.000 0.979 107 T HN 1.292 nan 8.240 nan 0.000 0.446 108 V N 5.440 125.375 119.914 0.035 0.000 2.488 108 V HA 0.440 4.545 4.120 -0.025 0.000 0.277 108 V C 0.029 176.154 176.094 0.051 0.000 1.046 108 V CA -0.453 61.877 62.300 0.049 0.000 0.986 108 V CB 1.242 33.083 31.823 0.029 0.000 0.989 108 V HN 0.701 nan 8.190 nan 0.000 0.475 109 V N 4.292 124.269 119.914 0.105 0.000 2.444 109 V HA 0.495 4.600 4.120 -0.025 0.000 0.294 109 V C 0.049 176.187 176.094 0.073 0.000 1.022 109 V CA -0.283 62.047 62.300 0.051 0.000 0.850 109 V CB 2.126 33.942 31.823 -0.012 0.000 0.992 109 V HN 0.973 nan 8.190 nan 0.000 0.426 110 T N 4.301 118.869 114.554 0.023 0.000 2.809 110 T HA 0.550 4.884 4.350 -0.025 0.000 0.284 110 T C -0.456 174.248 174.700 0.007 0.000 0.992 110 T CA -0.444 61.671 62.100 0.025 0.000 0.957 110 T CB 1.648 70.522 68.868 0.009 0.000 0.942 110 T HN 0.309 nan 8.240 nan 0.000 0.439 111 V N 3.848 123.776 119.914 0.024 0.000 2.347 111 V HA 0.445 4.549 4.120 -0.025 0.000 0.280 111 V C 0.614 176.713 176.094 0.008 0.000 1.021 111 V CA -0.948 61.360 62.300 0.013 0.000 0.847 111 V CB 1.204 33.050 31.823 0.038 0.000 0.990 111 V HN 1.066 nan 8.190 nan 0.000 0.444 112 S N 6.297 121.990 115.700 -0.013 0.000 2.580 112 S HA 0.371 4.826 4.470 -0.025 0.000 0.274 112 S C -1.365 173.235 174.600 -0.000 0.000 1.329 112 S CA -1.072 57.119 58.200 -0.015 0.000 1.036 112 S CB 1.338 64.511 63.200 -0.045 0.000 0.919 112 S HN 0.618 nan 8.310 nan 0.000 0.515 113 P HA 0.117 nan 4.420 nan 0.000 0.225 113 P C 0.233 177.550 177.300 0.028 0.000 1.156 113 P CA 0.540 63.652 63.100 0.020 0.000 0.787 113 P CB -0.116 31.595 31.700 0.020 0.000 0.802 114 A N 0.796 123.630 122.820 0.023 0.000 2.309 114 A HA 0.356 4.661 4.320 -0.025 0.000 0.290 114 A C 1.409 179.032 177.584 0.066 0.000 1.206 114 A CA -0.158 51.906 52.037 0.045 0.000 0.850 114 A CB 0.168 19.193 19.000 0.041 0.000 1.118 114 A HN 0.161 nan 8.150 nan 0.000 0.523 115 S N 1.530 117.291 115.700 0.101 0.000 2.489 115 S HA 0.100 4.554 4.470 -0.025 0.000 0.228 115 S C 0.872 175.645 174.600 0.289 0.000 0.995 115 S CA 0.844 59.141 58.200 0.161 0.000 0.934 115 S CB -0.534 62.745 63.200 0.131 0.000 0.771 115 S HN 1.390 nan 8.310 nan 0.000 0.522 116 T N -1.275 113.431 114.554 0.252 0.000 2.816 116 T HA 0.668 5.003 4.350 -0.025 0.000 0.299 116 T C -1.556 173.318 174.700 0.289 0.000 1.230 116 T CA -0.895 61.413 62.100 0.346 0.000 1.007 116 T CB 2.384 71.401 68.868 0.249 0.000 1.289 116 T HN 0.197 nan 8.240 nan 0.000 0.508 117 K N 0.343 120.955 120.400 0.354 0.000 2.579 117 K HA 0.512 4.817 4.320 -0.025 0.000 0.257 117 K C -0.292 176.422 176.600 0.190 0.000 0.950 117 K CA -0.560 55.865 56.287 0.230 0.000 0.862 117 K CB 1.572 34.174 32.500 0.171 0.000 1.317 117 K HN 1.112 nan 8.250 nan 0.000 0.436 118 G N 3.661 112.541 108.800 0.134 0.000 2.476 118 G HA2 0.454 4.399 3.960 -0.025 0.000 0.269 118 G HA3 0.454 4.399 3.960 -0.025 0.000 0.269 118 G C -2.458 172.437 174.900 -0.009 0.000 1.195 118 G CA -1.019 44.108 45.100 0.045 0.000 0.843 118 G HN 0.416 nan 8.290 nan 0.000 0.545 119 P HA 0.266 nan 4.420 nan 0.000 0.279 119 P C -0.378 176.870 177.300 -0.088 0.000 1.252 119 P CA -0.410 62.678 63.100 -0.019 0.000 0.811 119 P CB 1.572 33.222 31.700 -0.082 0.000 1.035 120 S N 0.344 115.975 115.700 -0.115 0.000 2.537 120 S HA 0.359 4.814 4.470 -0.025 0.000 0.275 120 S C 0.035 174.321 174.600 -0.523 0.000 1.272 120 S CA -0.521 57.478 58.200 -0.335 0.000 1.050 120 S CB 0.495 63.496 63.200 -0.331 0.000 0.961 120 S HN 0.202 nan 8.310 nan 0.000 0.496 121 V N 4.323 123.868 119.914 -0.616 0.000 2.459 121 V HA 0.580 4.685 4.120 -0.025 0.000 0.295 121 V C -1.066 174.668 176.094 -0.600 0.000 1.029 121 V CA -0.604 61.416 62.300 -0.466 0.000 0.874 121 V CB 0.846 32.521 31.823 -0.247 0.000 0.985 121 V HN 0.730 nan 8.190 nan 0.000 0.438 122 F N 5.289 125.257 119.950 0.029 0.000 2.540 122 F HA 0.643 5.158 4.527 -0.021 0.000 0.317 122 F C -2.254 173.577 175.800 0.053 0.000 1.104 122 F CA -2.738 55.284 58.000 0.036 0.000 0.913 122 F CB 2.211 41.233 39.000 0.038 0.000 1.170 122 F HN 0.288 nan 8.300 nan 0.000 0.450 123 P HA 0.239 nan 4.420 nan 0.000 0.274 123 P C -0.907 176.501 177.300 0.180 0.000 1.231 123 P CA -0.201 63.010 63.100 0.185 0.000 0.790 123 P CB 1.366 33.159 31.700 0.155 0.000 0.951 124 L N 1.905 123.235 121.223 0.179 0.000 2.297 124 L HA 0.451 4.776 4.340 -0.025 0.000 0.277 124 L C 0.634 177.572 176.870 0.114 0.000 1.040 124 L CA -0.820 54.104 54.840 0.140 0.000 0.867 124 L CB 0.860 43.008 42.059 0.150 0.000 1.244 124 L HN 0.379 nan 8.230 nan 0.000 0.433 125 A N 5.819 128.692 122.820 0.089 0.000 2.362 125 A HA 0.580 4.885 4.320 -0.025 0.000 0.276 125 A C -2.068 175.545 177.584 0.048 0.000 1.153 125 A CA -1.177 50.906 52.037 0.076 0.000 0.813 125 A CB -0.246 18.796 19.000 0.069 0.000 1.081 125 A HN 0.417 nan 8.150 nan 0.000 0.507 126 P HA 0.102 nan 4.420 nan 0.000 0.264 126 P C 0.467 177.778 177.300 0.018 0.000 1.183 126 P CA 1.131 64.238 63.100 0.012 0.000 0.763 126 P CB 0.541 32.242 31.700 0.002 0.000 0.807 137 T N -0.280 114.264 114.554 -0.017 0.000 2.885 137 T HA 0.783 5.118 4.350 -0.025 0.000 0.285 137 T C -0.470 174.208 174.700 -0.037 0.000 1.019 137 T CA 0.656 62.739 62.100 -0.030 0.000 1.010 137 T CB 1.568 70.416 68.868 -0.034 0.000 1.022 137 T HN 1.514 nan 8.240 nan 0.000 0.466 138 A N 2.234 125.019 122.820 -0.059 0.000 2.355 138 A HA 0.930 5.235 4.320 -0.025 0.000 0.324 138 A C -0.020 177.500 177.584 -0.106 0.000 1.117 138 A CA -0.696 51.300 52.037 -0.067 0.000 0.785 138 A CB 1.218 20.181 19.000 -0.063 0.000 1.254 138 A HN 1.426 nan 8.150 nan 0.000 0.453 139 A N 0.903 123.672 122.820 -0.085 0.000 2.337 139 A HA 0.831 5.136 4.320 -0.025 0.000 0.329 139 A C -0.427 177.092 177.584 -0.109 0.000 1.146 139 A CA -0.371 51.605 52.037 -0.102 0.000 0.800 139 A CB 0.446 19.423 19.000 -0.039 0.000 1.220 139 A HN 1.952 nan 8.150 nan 0.000 0.472 140 L N -0.803 120.321 121.223 -0.166 0.000 2.503 140 L HA 1.090 5.415 4.340 -0.025 0.000 0.248 140 L C 0.017 176.847 176.870 -0.067 0.000 1.126 140 L CA -0.233 54.549 54.840 -0.096 0.000 0.929 140 L CB 1.331 43.314 42.059 -0.127 0.000 1.544 140 L HN 1.524 nan 8.230 nan 0.000 0.404 141 G N -1.547 107.344 108.800 0.152 0.000 2.322 141 G HA2 0.498 4.443 3.960 -0.025 0.000 0.295 141 G HA3 0.498 4.443 3.960 -0.025 0.000 0.295 141 G C -2.159 173.009 174.900 0.448 0.000 1.369 141 G CA -0.301 45.036 45.100 0.395 0.000 0.821 141 G HN 0.807 nan 8.290 nan 0.000 0.536 142 c N -0.241 118.605 118.600 0.409 0.000 2.482 142 c HA 0.693 5.248 4.570 -0.025 0.000 0.317 142 c C -0.201 174.002 174.090 0.188 0.000 1.197 142 c CA -0.602 55.855 56.329 0.214 0.000 1.432 142 c CB 0.623 43.150 42.510 0.028 0.000 2.062 142 c HN 0.867 nan 8.230 nan 0.000 0.471 143 L N 4.875 126.207 121.223 0.182 0.000 2.265 143 L HA 0.697 5.022 4.340 -0.025 0.000 0.288 143 L C -0.597 176.361 176.870 0.147 0.000 1.058 143 L CA 0.348 55.305 54.840 0.196 0.000 0.809 143 L CB 0.909 43.120 42.059 0.254 0.000 1.179 143 L HN 0.512 nan 8.230 nan 0.000 0.429 144 V N 5.918 125.916 119.914 0.139 0.000 2.293 144 V HA 0.482 4.587 4.120 -0.025 0.000 0.275 144 V C 0.128 176.359 176.094 0.228 0.000 1.021 144 V CA -0.688 61.667 62.300 0.092 0.000 0.815 144 V CB 0.770 32.607 31.823 0.025 0.000 1.025 144 V HN 0.654 nan 8.190 nan 0.000 0.448 145 K N 2.477 122.987 120.400 0.184 0.000 2.207 145 K HA 0.390 4.695 4.320 -0.025 0.000 0.255 145 K C -0.611 176.109 176.600 0.199 0.000 0.941 145 K CA -0.497 55.919 56.287 0.215 0.000 0.825 145 K CB 1.543 34.206 32.500 0.272 0.000 1.119 145 K HN 0.700 nan 8.250 nan 0.000 0.430 146 D N 1.789 122.262 120.400 0.121 0.000 2.760 146 D HA -0.213 4.412 4.640 -0.025 0.000 0.244 146 D C -0.794 175.569 176.300 0.105 0.000 1.123 146 D CA 1.085 55.120 54.000 0.060 0.000 0.719 146 D CB -1.544 39.301 40.800 0.074 0.000 1.045 146 D HN 0.457 nan 8.370 nan 0.000 0.426 147 Y N -1.527 118.797 120.300 0.040 0.000 2.630 147 Y HA 0.833 5.367 4.550 -0.027 0.000 0.337 147 Y C -0.769 175.266 175.900 0.225 0.000 1.051 147 Y CA -1.813 56.267 58.100 -0.034 0.000 1.121 147 Y CB 1.504 39.743 38.460 -0.367 0.000 1.299 147 Y HN -0.033 nan 8.280 nan 0.000 0.498 148 F N 2.147 122.214 119.950 0.195 0.000 2.690 148 F HA 0.631 5.142 4.527 -0.027 0.000 0.311 148 F C -3.150 172.883 175.800 0.387 0.000 1.111 148 F CA -1.994 56.182 58.000 0.294 0.000 1.003 148 F CB 2.148 41.243 39.000 0.159 0.000 1.283 148 F HN 0.452 nan 8.300 nan 0.000 0.442 149 P HA 0.259 nan 4.420 nan 0.000 0.310 149 P C -1.006 176.196 177.300 -0.163 0.000 1.309 149 P CA -0.259 62.341 63.100 -0.833 0.000 0.769 149 P CB 1.057 32.202 31.700 -0.926 0.000 1.327 150 E N 0.148 120.075 120.200 -0.455 0.000 2.404 150 E HA 0.174 4.509 4.350 -0.025 0.000 0.261 150 E C -1.763 174.771 176.600 -0.109 0.000 1.074 150 E CA -0.856 55.392 56.400 -0.253 0.000 0.917 150 E CB -0.227 29.166 29.700 -0.512 0.000 0.965 150 E HN 0.433 nan 8.360 nan 0.000 0.433 151 P HA 0.373 nan 4.420 nan 0.000 0.291 151 P C -1.305 176.007 177.300 0.020 0.000 1.304 151 P CA -0.644 62.458 63.100 0.002 0.000 0.929 151 P CB 1.452 33.124 31.700 -0.047 0.000 1.317 152 V N -0.669 119.187 119.914 -0.096 0.000 2.864 152 V HA 0.563 4.668 4.120 -0.025 0.000 0.314 152 V C -0.519 175.496 176.094 -0.133 0.000 1.073 152 V CA -0.292 61.875 62.300 -0.223 0.000 0.956 152 V CB 2.276 33.689 31.823 -0.684 0.000 1.023 152 V HN 0.644 nan 8.190 nan 0.000 0.435 153 T N 3.711 118.192 114.554 -0.122 0.000 2.824 153 T HA 0.723 5.058 4.350 -0.025 0.000 0.282 153 T C -0.744 173.893 174.700 -0.106 0.000 0.993 153 T CA -0.216 61.832 62.100 -0.087 0.000 0.967 153 T CB 1.439 70.262 68.868 -0.075 0.000 0.960 153 T HN 0.478 nan 8.240 nan 0.000 0.441 163 S N -0.477 115.248 115.700 0.042 0.000 3.477 163 S HA -0.161 4.294 4.470 -0.025 0.000 0.357 163 S C 1.371 175.988 174.600 0.029 0.000 1.083 163 S CA 1.679 59.887 58.200 0.014 0.000 1.042 163 S CB -1.512 61.689 63.200 0.002 0.000 0.911 163 S HN 1.191 nan 8.310 nan 0.000 0.490 164 G N -0.415 108.421 108.800 0.060 0.000 2.213 164 G HA2 -0.091 3.854 3.960 -0.025 0.000 0.236 164 G HA3 -0.091 3.854 3.960 -0.025 0.000 0.236 164 G C 0.918 175.854 174.900 0.060 0.000 0.991 164 G CA 0.846 45.980 45.100 0.057 0.000 0.629 164 G HN 1.701 nan 8.290 nan 0.000 0.517 165 A N -0.724 122.134 122.820 0.064 0.000 1.972 165 A HA 0.472 4.777 4.320 -0.025 0.000 0.219 165 A C 1.294 178.916 177.584 0.065 0.000 1.169 165 A CA 1.788 53.857 52.037 0.053 0.000 0.635 165 A CB -0.027 19.001 19.000 0.046 0.000 0.810 165 A HN 1.366 nan 8.150 nan 0.000 0.446 166 L N 0.710 121.997 121.223 0.106 0.000 2.280 166 L HA 0.492 4.817 4.340 -0.025 0.000 0.287 166 L C 0.838 177.753 176.870 0.074 0.000 1.023 166 L CA 0.933 55.831 54.840 0.096 0.000 0.819 166 L CB 1.454 43.604 42.059 0.152 0.000 1.212 166 L HN 0.287 nan 8.230 nan 0.000 0.420 167 T N -0.972 113.589 114.554 0.012 0.000 3.010 167 T HA 0.157 4.492 4.350 -0.025 0.000 0.253 167 T C 0.741 175.395 174.700 -0.077 0.000 0.939 167 T CA 0.455 62.547 62.100 -0.013 0.000 0.910 167 T CB -0.156 68.710 68.868 -0.003 0.000 1.226 167 T HN 0.514 nan 8.240 nan 0.000 0.508 168 S N 1.151 116.806 115.700 -0.076 0.000 2.531 168 S HA 0.521 4.976 4.470 -0.025 0.000 0.279 168 S C 0.963 175.459 174.600 -0.173 0.000 1.305 168 S CA 0.662 58.800 58.200 -0.103 0.000 1.058 168 S CB -0.659 62.503 63.200 -0.064 0.000 0.899 168 S HN 1.598 nan 8.310 nan 0.000 0.493 172 H N 1.328 120.306 119.070 -0.153 0.000 2.609 172 H HA 0.705 5.246 4.556 -0.025 0.000 0.344 172 H C -0.509 174.660 175.328 -0.266 0.000 1.040 172 H CA -0.487 55.397 56.048 -0.273 0.000 1.216 172 H CB 2.092 31.587 29.762 -0.446 0.000 1.529 172 H HN 0.554 nan 8.280 nan 0.000 0.519 173 T N 4.150 118.633 114.554 -0.118 0.000 2.772 173 T HA 0.284 4.619 4.350 -0.025 0.000 0.288 173 T C -0.249 174.398 174.700 -0.089 0.000 0.994 173 T CA -0.634 61.460 62.100 -0.010 0.000 0.951 173 T CB 0.170 69.081 68.868 0.072 0.000 0.933 173 T HN 0.232 nan 8.240 nan 0.000 0.447 174 F N 3.425 123.445 119.950 0.117 0.000 2.380 174 F HA 0.385 4.913 4.527 0.000 0.000 0.325 174 F C -1.582 174.268 175.800 0.083 0.000 1.136 174 F CA -2.206 55.848 58.000 0.091 0.000 1.171 174 F CB 0.053 39.105 39.000 0.086 0.000 1.230 174 F HN 0.338 nan 8.300 nan 0.000 0.554 175 P HA 0.098 nan 4.420 nan 0.000 0.266 175 P C -0.946 176.472 177.300 0.197 0.000 1.195 175 P CA -0.224 62.982 63.100 0.176 0.000 0.768 175 P CB 0.315 32.101 31.700 0.143 0.000 0.838 176 A N 2.916 125.838 122.820 0.169 0.000 2.445 176 A HA 0.320 4.625 4.320 -0.025 0.000 0.242 176 A C -0.105 177.594 177.584 0.192 0.000 1.075 176 A CA -0.080 52.079 52.037 0.203 0.000 0.777 176 A CB 0.137 19.253 19.000 0.194 0.000 1.013 176 A HN 0.409 nan 8.150 nan 0.000 0.493 177 V N 2.676 122.700 119.914 0.184 0.000 2.555 177 V HA 0.363 4.467 4.120 -0.025 0.000 0.302 177 V C -0.483 175.679 176.094 0.112 0.000 1.038 177 V CA -0.569 61.806 62.300 0.126 0.000 0.887 177 V CB 1.561 33.425 31.823 0.068 0.000 0.991 177 V HN 0.827 nan 8.190 nan 0.000 0.434 178 L N 5.849 127.103 121.223 0.052 0.000 2.281 178 L HA 0.443 4.768 4.340 -0.025 0.000 0.285 178 L C 0.230 177.021 176.870 -0.132 0.000 1.074 178 L CA 0.570 55.313 54.840 -0.161 0.000 0.817 178 L CB 1.059 43.005 42.059 -0.190 0.000 1.168 178 L HN 0.688 nan 8.230 nan 0.000 0.434 179 Q N 2.342 122.043 119.800 -0.165 0.000 2.312 179 Q HA 0.384 4.709 4.340 -0.025 0.000 0.236 179 Q C 0.421 176.354 176.000 -0.112 0.000 0.965 179 Q CA -0.312 55.427 55.803 -0.106 0.000 0.894 179 Q CB 1.090 29.775 28.738 -0.089 0.000 1.225 179 Q HN 0.863 nan 8.270 nan 0.000 0.478 183 G N 1.476 110.172 108.800 -0.172 0.000 2.175 183 G HA2 -0.183 3.761 3.960 -0.025 0.000 0.244 183 G HA3 -0.183 3.761 3.960 -0.025 0.000 0.244 183 G C -0.168 174.559 174.900 -0.288 0.000 0.982 183 G CA 0.284 45.246 45.100 -0.229 0.000 0.641 183 G HN 0.729 nan 8.290 nan 0.000 0.527 184 L N -0.316 120.753 121.223 -0.256 0.000 2.334 184 L HA 0.723 5.048 4.340 -0.025 0.000 0.272 184 L C 0.436 177.083 176.870 -0.372 0.000 1.020 184 L CA -1.572 53.130 54.840 -0.231 0.000 0.812 184 L CB 1.017 43.008 42.059 -0.114 0.000 1.264 184 L HN 0.039 nan 8.230 nan 0.000 0.439 185 Y N 0.197 120.296 120.300 -0.335 0.000 2.374 185 Y HA 0.486 5.020 4.550 -0.027 0.000 0.322 185 Y C 0.539 176.133 175.900 -0.510 0.000 1.275 185 Y CA -0.068 57.728 58.100 -0.507 0.000 1.307 185 Y CB 1.773 39.719 38.460 -0.857 0.000 1.282 185 Y HN 0.469 nan 8.280 nan 0.000 0.509 186 S N 1.799 117.483 115.700 -0.028 0.000 2.543 186 S HA 0.770 5.224 4.470 -0.025 0.000 0.271 186 S C -1.879 172.869 174.600 0.247 0.000 1.148 186 S CA -0.670 57.616 58.200 0.145 0.000 0.914 186 S CB 0.461 63.716 63.200 0.092 0.000 1.096 186 S HN 0.570 nan 8.310 nan 0.000 0.471 187 L N 1.117 122.534 121.223 0.323 0.000 2.403 187 L HA 0.944 5.269 4.340 -0.025 0.000 0.253 187 L C -0.537 176.472 176.870 0.232 0.000 1.045 187 L CA -0.539 54.459 54.840 0.263 0.000 0.845 187 L CB 1.408 43.639 42.059 0.286 0.000 1.447 187 L HN 0.429 nan 8.230 nan 0.000 0.411 188 S N -0.112 115.745 115.700 0.262 0.000 2.536 188 S HA 0.815 5.270 4.470 -0.025 0.000 0.298 188 S C -0.953 173.903 174.600 0.427 0.000 1.083 188 S CA -0.531 57.842 58.200 0.288 0.000 0.995 188 S CB 1.646 64.967 63.200 0.202 0.000 1.058 188 S HN 0.872 nan 8.310 nan 0.000 0.488 189 S N 1.739 117.667 115.700 0.379 0.000 2.532 189 S HA 0.792 5.247 4.470 -0.025 0.000 0.299 189 S C -0.759 174.118 174.600 0.463 0.000 1.105 189 S CA -0.589 57.861 58.200 0.415 0.000 1.018 189 S CB 0.661 64.106 63.200 0.408 0.000 1.021 189 S HN 0.737 nan 8.310 nan 0.000 0.483 190 V N 2.126 122.229 119.914 0.315 0.000 3.074 190 V HA 1.012 5.117 4.120 -0.025 0.000 0.314 190 V C -0.757 175.222 176.094 -0.192 0.000 1.117 190 V CA -0.714 61.666 62.300 0.134 0.000 1.014 190 V CB 1.490 33.448 31.823 0.226 0.000 1.057 190 V HN 0.765 nan 8.190 nan 0.000 0.438 191 V N 1.750 121.414 119.914 -0.417 0.000 2.932 191 V HA 0.790 4.895 4.120 -0.025 0.000 0.307 191 V C -0.179 175.679 176.094 -0.394 0.000 1.147 191 V CA 0.505 62.483 62.300 -0.536 0.000 0.951 191 V CB 2.685 33.930 31.823 -0.963 0.000 1.031 191 V HN 1.496 nan 8.190 nan 0.000 0.426 192 T N 3.464 117.846 114.554 -0.286 0.000 2.829 192 T HA 0.811 5.146 4.350 -0.025 0.000 0.282 192 T C -0.382 174.175 174.700 -0.237 0.000 0.990 192 T CA -0.202 61.770 62.100 -0.212 0.000 1.028 192 T CB 1.348 70.153 68.868 -0.105 0.000 0.951 192 T HN 1.562 nan 8.240 nan 0.000 0.460 193 V N -0.792 118.983 119.914 -0.231 0.000 3.102 193 V HA 0.828 4.933 4.120 -0.025 0.000 0.312 193 V C -3.192 172.847 176.094 -0.091 0.000 1.135 193 V CA -3.380 58.807 62.300 -0.187 0.000 1.022 193 V CB 1.529 33.153 31.823 -0.331 0.000 1.056 193 V HN 0.654 nan 8.190 nan 0.000 0.436 194 P HA 0.184 nan 4.420 nan 0.000 0.268 194 P C 0.894 178.195 177.300 0.003 0.000 1.204 194 P CA 0.522 63.618 63.100 -0.007 0.000 0.768 194 P CB 0.995 32.704 31.700 0.015 0.000 0.842 195 S N 1.321 117.019 115.700 -0.003 0.000 2.453 195 S HA -0.128 4.327 4.470 -0.025 0.000 0.231 195 S C 1.727 176.343 174.600 0.026 0.000 1.005 195 S CA 1.189 59.392 58.200 0.005 0.000 0.949 195 S CB -1.184 62.014 63.200 -0.002 0.000 0.774 195 S HN 0.475 nan 8.310 nan 0.000 0.510 196 S N 2.427 118.142 115.700 0.025 0.000 2.423 196 S HA -0.108 4.347 4.470 -0.025 0.000 0.231 196 S C 1.944 176.571 174.600 0.045 0.000 1.014 196 S CA 1.091 59.308 58.200 0.029 0.000 0.965 196 S CB -1.049 62.164 63.200 0.021 0.000 0.785 196 S HN 0.814 nan 8.310 nan 0.000 0.495 197 S N 1.427 117.168 115.700 0.068 0.000 2.555 197 S HA 0.184 4.639 4.470 -0.025 0.000 0.230 197 S C 1.639 176.322 174.600 0.138 0.000 0.978 197 S CA 0.187 58.448 58.200 0.101 0.000 0.934 197 S CB -0.736 62.557 63.200 0.155 0.000 0.766 197 S HN 0.539 nan 8.310 nan 0.000 0.533 198 L N 0.976 122.279 121.223 0.134 0.000 2.044 198 L HA 0.106 4.431 4.340 -0.025 0.000 0.205 198 L C 2.668 179.600 176.870 0.103 0.000 1.075 198 L CA 1.196 56.133 54.840 0.163 0.000 0.747 198 L CB -0.993 41.131 42.059 0.109 0.000 0.903 198 L HN 0.547 nan 8.230 nan 0.000 0.435 199 G N -0.786 108.052 108.800 0.063 0.000 3.155 199 G HA2 0.072 4.016 3.960 -0.025 0.000 0.213 199 G HA3 0.072 4.016 3.960 -0.025 0.000 0.213 199 G C 0.308 175.222 174.900 0.023 0.000 1.196 199 G CA 0.126 45.250 45.100 0.040 0.000 0.846 199 G HN 0.262 nan 8.290 nan 0.000 0.516 206 Y N 1.607 121.979 120.300 0.120 0.000 2.350 206 Y HA 0.780 5.317 4.550 -0.022 0.000 0.338 206 Y C 0.030 176.080 175.900 0.250 0.000 0.961 206 Y CA -1.326 56.906 58.100 0.220 0.000 1.100 206 Y CB 1.780 40.373 38.460 0.221 0.000 1.179 206 Y HN 0.723 nan 8.280 nan 0.000 0.454 207 I N 3.871 124.657 120.570 0.361 0.000 2.478 207 I HA 0.351 4.506 4.170 -0.025 0.000 0.287 207 I C -0.684 175.360 176.117 -0.123 0.000 1.042 207 I CA -0.796 60.573 61.300 0.114 0.000 1.067 207 I CB 1.230 39.248 38.000 0.030 0.000 1.233 207 I HN 0.698 nan 8.210 nan 0.000 0.431 208 c N 2.816 121.077 118.600 -0.565 0.000 2.452 208 c HA 0.560 5.115 4.570 -0.025 0.000 0.379 208 c C -0.017 173.753 174.090 -0.534 0.000 1.275 208 c CA -0.843 54.820 56.329 -1.110 0.000 2.056 208 c CB -0.587 41.020 42.510 -1.504 0.000 2.506 208 c HN 0.778 nan 8.230 nan 0.000 0.560 209 N N 1.934 120.367 118.700 -0.445 0.000 2.485 209 N HA 0.498 5.223 4.740 -0.025 0.000 0.243 209 N C -0.921 174.443 175.510 -0.243 0.000 0.987 209 N CA -0.403 52.494 53.050 -0.255 0.000 0.940 209 N CB 1.483 39.870 38.487 -0.166 0.000 1.122 209 N HN 0.640 nan 8.380 nan 0.000 0.509 210 V N 2.191 121.977 119.914 -0.213 0.000 2.370 210 V HA 0.334 4.439 4.120 -0.025 0.000 0.279 210 V C -0.132 175.879 176.094 -0.138 0.000 1.029 210 V CA -0.685 61.501 62.300 -0.190 0.000 0.870 210 V CB 0.908 32.612 31.823 -0.199 0.000 0.984 210 V HN 0.645 nan 8.190 nan 0.000 0.451 211 N N 2.691 121.318 118.700 -0.122 0.000 2.342 211 N HA 0.382 5.107 4.740 -0.025 0.000 0.293 211 N C -1.068 174.411 175.510 -0.052 0.000 1.026 211 N CA -0.537 52.464 53.050 -0.082 0.000 0.857 211 N CB 1.279 39.718 38.487 -0.080 0.000 1.256 211 N HN 0.743 nan 8.380 nan 0.000 0.484 212 H N 1.988 120.971 119.070 -0.144 0.000 2.791 212 H HA 0.369 4.911 4.556 -0.023 0.000 0.272 212 H C 0.357 175.636 175.328 -0.082 0.000 1.188 212 H CA -0.389 55.573 56.048 -0.144 0.000 1.436 212 H CB 0.642 30.309 29.762 -0.159 0.000 1.467 212 H HN 0.560 nan 8.280 nan 0.000 0.500 213 K N 3.362 123.586 120.400 -0.292 0.000 2.063 213 K HA -0.072 4.233 4.320 -0.025 0.000 0.208 213 K C -0.925 175.493 176.600 -0.303 0.000 1.048 213 K CA 1.691 57.835 56.287 -0.239 0.000 0.928 213 K CB -0.573 31.827 32.500 -0.167 0.000 0.713 213 K HN 0.474 nan 8.250 nan 0.000 0.442 214 P HA -0.183 nan 4.420 nan 0.000 0.216 214 P C 0.922 178.107 177.300 -0.192 0.000 1.153 214 P CA 1.616 64.513 63.100 -0.337 0.000 0.858 214 P CB 0.049 31.509 31.700 -0.400 0.000 0.789 215 S N -2.667 112.908 115.700 -0.209 0.000 2.597 215 S HA 0.099 4.554 4.470 -0.025 0.000 0.224 215 S C 0.581 175.192 174.600 0.018 0.000 0.955 215 S CA -0.394 57.835 58.200 0.048 0.000 0.933 215 S CB -1.160 62.213 63.200 0.287 0.000 0.788 215 S HN 0.013 nan 8.310 nan 0.000 0.488 216 N N 1.338 120.008 118.700 -0.051 0.000 2.716 216 N HA -0.121 4.604 4.740 -0.025 0.000 0.250 216 N C -1.031 174.475 175.510 -0.008 0.000 1.033 216 N CA 1.343 54.371 53.050 -0.036 0.000 0.727 216 N CB -1.817 36.657 38.487 -0.022 0.000 0.950 216 N HN 0.518 nan 8.380 nan 0.000 0.541 217 T N 1.015 115.578 114.554 0.016 0.000 2.770 217 T HA 0.393 4.728 4.350 -0.025 0.000 0.283 217 T C 0.419 175.118 174.700 -0.002 0.000 0.988 217 T CA -0.431 61.687 62.100 0.029 0.000 0.957 217 T CB 1.870 70.788 68.868 0.084 0.000 0.930 217 T HN 0.009 nan 8.240 nan 0.000 0.443 218 K N 2.548 122.933 120.400 -0.025 0.000 2.413 218 K HA 0.660 4.965 4.320 -0.025 0.000 0.257 218 K C -1.247 175.316 176.600 -0.061 0.000 0.946 218 K CA -0.661 55.597 56.287 -0.049 0.000 0.823 218 K CB 1.931 34.402 32.500 -0.048 0.000 1.109 218 K HN 0.300 nan 8.250 nan 0.000 0.427 219 V N 2.999 122.862 119.914 -0.086 0.000 2.487 219 V HA 0.280 4.385 4.120 -0.025 0.000 0.298 219 V C -0.954 175.069 176.094 -0.118 0.000 1.028 219 V CA -0.941 61.301 62.300 -0.098 0.000 0.860 219 V CB 1.888 33.642 31.823 -0.116 0.000 0.991 219 V HN 0.692 nan 8.190 nan 0.000 0.427 220 D N 3.675 124.015 120.400 -0.100 0.000 2.381 220 D HA 0.477 5.102 4.640 -0.025 0.000 0.235 220 D C -0.392 175.852 176.300 -0.094 0.000 1.068 220 D CA -0.507 53.428 54.000 -0.109 0.000 0.832 220 D CB 2.145 42.897 40.800 -0.079 0.000 1.101 220 D HN 0.350 nan 8.370 nan 0.000 0.515 221 K N 1.884 122.215 120.400 -0.115 0.000 2.358 221 K HA 0.270 4.575 4.320 -0.025 0.000 0.260 221 K C -0.201 176.388 176.600 -0.018 0.000 0.956 221 K CA -0.720 55.529 56.287 -0.064 0.000 0.834 221 K CB 1.465 33.923 32.500 -0.069 0.000 1.102 221 K HN 0.151 nan 8.250 nan 0.000 0.431 226 E N 4.800 125.088 120.200 0.147 0.000 2.393 226 E HA 0.829 5.164 4.350 -0.025 0.000 0.273 226 E C -2.975 173.684 176.600 0.097 0.000 0.918 226 E CA -1.994 54.483 56.400 0.129 0.000 0.773 226 E CB 2.738 32.498 29.700 0.100 0.000 1.275 226 E HN 0.409 nan 8.360 nan 0.000 0.451 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.137 63.100 0.062 0.000 0.800 227 P CB 0.000 31.733 31.700 0.055 0.000 0.726