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 2ntk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYLGRILAVG RNSNGSFVAY RVSSRSFPNR TTSIQEERVA VVPVEGHERD DATA SEQUENCE VFRNPYIAYN CIRIVGDTAV VSNGSHTDTI ADKVALGMNL RDAIGLSLLA DATA SEQUENCE MDYEKDELNT PRIAAAINGS EAFIGIVTAD GLMVSRVPEE TPVYISTYEQ DATA SEQUENCE TEPAATEFKA GSPEEAAEFI LKGGEFAAFT HPVTAAAAFN DGEGWNLATR DATA SEQUENCE EM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.512 176.300 0.354 0.000 1.140 1 M CA 0.000 55.470 55.300 0.283 0.000 0.988 1 M CB 0.000 32.727 32.600 0.211 0.000 1.302 2 Y N 2.940 123.352 120.300 0.186 0.000 2.425 2 Y HA 0.509 4.753 4.550 -0.510 0.000 0.347 2 Y C 0.521 176.526 175.900 0.176 0.000 0.976 2 Y CA -0.217 58.010 58.100 0.212 0.000 1.190 2 Y CB 0.560 39.139 38.460 0.199 0.000 1.136 2 Y HN 0.107 nan 8.280 nan 0.000 0.517 3 L N 5.569 126.623 121.223 -0.283 0.000 2.616 3 L HA 0.344 4.380 4.340 -0.507 0.000 0.229 3 L C 1.480 178.085 176.870 -0.442 0.000 1.110 3 L CA 0.891 55.537 54.840 -0.323 0.000 0.884 3 L CB -0.546 41.264 42.059 -0.415 0.000 1.115 3 L HN 1.041 nan 8.230 nan 0.000 0.481 4 G N -0.021 108.268 108.800 -0.852 0.000 2.531 4 G HA2 -0.321 3.334 3.960 -0.507 0.000 0.274 4 G HA3 -0.321 3.334 3.960 -0.507 0.000 0.274 4 G C -0.018 174.705 174.900 -0.296 0.000 1.159 4 G CA -0.238 44.524 45.100 -0.563 0.000 0.969 4 G HN 0.201 nan 8.290 nan 0.000 0.554 5 R N 0.272 120.610 120.500 -0.271 0.000 2.390 5 R HA 0.737 4.773 4.340 -0.507 0.000 0.291 5 R C 0.307 176.481 176.300 -0.210 0.000 1.070 5 R CA -0.043 55.932 56.100 -0.209 0.000 1.014 5 R CB 0.436 30.697 30.300 -0.065 0.000 1.007 5 R HN 0.545 nan 8.270 nan 0.000 0.466 6 I N 4.125 124.537 120.570 -0.262 0.000 2.608 6 I HA 0.479 4.345 4.170 -0.507 0.000 0.295 6 I C -1.021 175.058 176.117 -0.063 0.000 1.049 6 I CA -1.396 59.851 61.300 -0.089 0.000 1.063 6 I CB 1.697 39.706 38.000 0.014 0.000 1.248 6 I HN 0.346 nan 8.210 nan 0.000 0.424 7 L N 3.317 124.623 121.223 0.139 0.000 2.409 7 L HA 1.076 5.111 4.340 -0.507 0.000 0.262 7 L C -0.899 176.108 176.870 0.229 0.000 0.992 7 L CA -0.566 54.399 54.840 0.208 0.000 0.817 7 L CB 1.894 44.115 42.059 0.270 0.000 1.350 7 L HN 0.648 nan 8.230 nan 0.000 0.411 8 A N 1.632 124.555 122.820 0.172 0.000 2.454 8 A HA 0.960 4.976 4.320 -0.507 0.000 0.302 8 A C -1.314 176.245 177.584 -0.042 0.000 1.079 8 A CA -0.484 51.650 52.037 0.160 0.000 0.731 8 A CB 2.118 21.208 19.000 0.150 0.000 1.299 8 A HN 1.633 nan 8.150 nan 0.000 0.413 9 V N 0.452 120.254 119.914 -0.187 0.000 3.048 9 V HA 0.905 4.721 4.120 -0.507 0.000 0.303 9 V C -0.021 175.697 176.094 -0.627 0.000 1.214 9 V CA 0.925 62.925 62.300 -0.500 0.000 0.984 9 V CB 1.898 33.574 31.823 -0.246 0.000 1.054 9 V HN 2.586 nan 8.190 nan 0.000 0.430 10 G N 5.293 113.527 108.800 -0.943 0.000 2.350 10 G HA2 0.368 4.024 3.960 -0.507 0.000 0.276 10 G HA3 0.368 4.024 3.960 -0.507 0.000 0.276 10 G C -1.671 172.934 174.900 -0.493 0.000 1.313 10 G CA -0.652 44.118 45.100 -0.550 0.000 0.903 10 G HN 0.903 nan 8.290 nan 0.000 0.490 11 R N 0.081 120.520 120.500 -0.101 0.000 2.725 11 R HA 0.668 4.704 4.340 -0.507 0.000 0.277 11 R C -0.608 175.809 176.300 0.195 0.000 0.987 11 R CA -0.898 55.231 56.100 0.048 0.000 0.901 11 R CB 2.130 32.418 30.300 -0.021 0.000 1.207 11 R HN 0.858 nan 8.270 nan 0.000 0.463 12 N N -1.422 117.419 118.700 0.235 0.000 3.102 12 N HA 0.112 4.548 4.740 -0.507 0.000 0.299 12 N C 0.340 175.936 175.510 0.143 0.000 1.482 12 N CA -0.789 52.385 53.050 0.206 0.000 0.785 12 N CB 0.395 39.033 38.487 0.253 0.000 1.680 12 N HN 0.408 nan 8.380 nan 0.000 0.594 13 S N -1.133 114.633 115.700 0.111 0.000 2.440 13 S HA -0.123 4.042 4.470 -0.507 0.000 0.238 13 S C 0.696 175.356 174.600 0.099 0.000 1.010 13 S CA 0.771 59.020 58.200 0.080 0.000 0.972 13 S CB -0.670 62.563 63.200 0.055 0.000 0.774 13 S HN 0.575 nan 8.310 nan 0.000 0.501 14 N N 1.639 120.439 118.700 0.167 0.000 2.405 14 N HA 0.323 4.759 4.740 -0.507 0.000 0.175 14 N C 0.974 176.677 175.510 0.322 0.000 1.051 14 N CA 0.920 54.111 53.050 0.235 0.000 0.899 14 N CB 0.673 39.308 38.487 0.247 0.000 1.000 14 N HN 0.646 nan 8.380 nan 0.000 0.451 15 G N -0.164 108.763 108.800 0.210 0.000 2.350 15 G HA2 0.138 3.794 3.960 -0.507 0.000 0.276 15 G HA3 0.138 3.794 3.960 -0.507 0.000 0.276 15 G C -1.538 173.193 174.900 -0.282 0.000 1.313 15 G CA -0.287 44.741 45.100 -0.120 0.000 0.903 15 G HN 0.188 nan 8.290 nan 0.000 0.490 16 S N -0.891 114.480 115.700 -0.548 0.000 2.638 16 S HA 0.961 5.127 4.470 -0.507 0.000 0.298 16 S C -0.546 173.852 174.600 -0.337 0.000 1.111 16 S CA 0.010 58.004 58.200 -0.344 0.000 1.027 16 S CB 1.830 64.886 63.200 -0.241 0.000 1.064 16 S HN 2.112 nan 8.310 nan 0.000 0.525 17 F N -1.268 118.637 119.950 -0.075 0.000 2.773 17 F HA 0.766 4.988 4.527 -0.509 0.000 0.314 17 F C -1.653 174.188 175.800 0.068 0.000 1.160 17 F CA -1.306 56.765 58.000 0.119 0.000 0.920 17 F CB 0.977 40.030 39.000 0.089 0.000 1.323 17 F HN 0.698 nan 8.300 nan 0.000 0.457 18 V N -0.738 119.298 119.914 0.202 0.000 2.841 18 V HA 1.023 4.839 4.120 -0.507 0.000 0.310 18 V C -0.962 175.290 176.094 0.265 0.000 1.090 18 V CA -0.545 61.780 62.300 0.041 0.000 0.930 18 V CB 0.807 32.573 31.823 -0.094 0.000 1.014 18 V HN 1.838 nan 8.190 nan 0.000 0.425 19 A N 3.294 126.244 122.820 0.217 0.000 2.475 19 A HA 0.930 4.946 4.320 -0.507 0.000 0.301 19 A C -1.796 175.929 177.584 0.235 0.000 1.059 19 A CA -0.711 51.465 52.037 0.232 0.000 0.710 19 A CB 2.017 21.147 19.000 0.217 0.000 1.288 19 A HN 1.632 nan 8.150 nan 0.000 0.408 20 Y N 0.859 121.206 120.300 0.078 0.000 2.492 20 Y HA 0.718 4.963 4.550 -0.509 0.000 0.346 20 Y C -0.370 175.566 175.900 0.061 0.000 0.997 20 Y CA -0.642 57.496 58.100 0.063 0.000 1.025 20 Y CB 1.743 40.239 38.460 0.061 0.000 1.263 20 Y HN 0.843 nan 8.280 nan 0.000 0.454 21 R N 4.889 125.027 120.500 -0.604 0.000 2.574 21 R HA 0.691 4.727 4.340 -0.507 0.000 0.288 21 R C -2.286 173.721 176.300 -0.488 0.000 1.004 21 R CA -0.692 55.188 56.100 -0.367 0.000 0.895 21 R CB 1.657 31.854 30.300 -0.172 0.000 1.191 21 R HN 0.568 nan 8.270 nan 0.000 0.444 22 V N 3.408 123.198 119.914 -0.206 0.000 2.406 22 V HA 0.351 4.167 4.120 -0.507 0.000 0.272 22 V C -0.286 175.834 176.094 0.044 0.000 1.043 22 V CA -0.205 62.062 62.300 -0.054 0.000 0.915 22 V CB 1.535 33.418 31.823 0.100 0.000 0.988 22 V HN 0.774 nan 8.190 nan 0.000 0.466 23 S N 3.394 119.147 115.700 0.088 0.000 2.482 23 S HA 0.767 4.933 4.470 -0.507 0.000 0.303 23 S C -0.397 174.411 174.600 0.347 0.000 1.091 23 S CA -0.537 57.802 58.200 0.231 0.000 1.057 23 S CB 1.773 65.097 63.200 0.206 0.000 1.031 23 S HN 0.780 nan 8.310 nan 0.000 0.485 24 S N 1.137 117.075 115.700 0.397 0.000 2.535 24 S HA 0.480 4.645 4.470 -0.507 0.000 0.272 24 S C 0.040 174.705 174.600 0.108 0.000 1.149 24 S CA -0.685 57.718 58.200 0.338 0.000 0.888 24 S CB 1.188 64.559 63.200 0.285 0.000 1.110 24 S HN 0.710 nan 8.310 nan 0.000 0.463 25 R N 1.078 121.533 120.500 -0.075 0.000 2.121 25 R HA 0.127 4.163 4.340 -0.507 0.000 0.206 25 R C 2.022 178.223 176.300 -0.165 0.000 1.094 25 R CA 1.123 57.031 56.100 -0.321 0.000 1.055 25 R CB -0.330 29.612 30.300 -0.598 0.000 0.964 25 R HN 0.697 nan 8.270 nan 0.000 0.473 26 S N -0.328 115.305 115.700 -0.111 0.000 2.528 26 S HA 0.112 4.277 4.470 -0.507 0.000 0.219 26 S C 0.443 174.706 174.600 -0.562 0.000 0.985 26 S CA 0.229 58.256 58.200 -0.289 0.000 0.914 26 S CB 0.207 63.249 63.200 -0.263 0.000 0.776 26 S HN 0.131 nan 8.310 nan 0.000 0.526 27 F N 2.041 122.011 119.950 0.034 0.000 2.593 27 F HA 0.422 4.654 4.527 -0.491 0.000 0.336 27 F C -2.143 173.670 175.800 0.022 0.000 1.491 27 F CA -1.822 56.196 58.000 0.030 0.000 1.114 27 F CB 1.870 40.912 39.000 0.070 0.000 1.468 27 F HN 0.036 nan 8.300 nan 0.000 0.579 28 P HA -0.019 nan 4.420 nan 0.000 0.240 28 P C -0.284 177.025 177.300 0.016 0.000 1.190 28 P CA 0.699 63.837 63.100 0.064 0.000 0.781 28 P CB 0.132 31.853 31.700 0.035 0.000 0.931 29 N N 0.741 119.406 118.700 -0.058 0.000 3.259 29 N HA 0.157 4.593 4.740 -0.507 0.000 0.308 29 N C 0.074 175.561 175.510 -0.040 0.000 1.334 29 N CA -0.186 52.770 53.050 -0.156 0.000 1.202 29 N CB -0.025 38.086 38.487 -0.626 0.000 1.485 29 N HN 0.105 nan 8.380 nan 0.000 0.549 30 R N -0.433 120.082 120.500 0.024 0.000 2.808 30 R HA 0.565 4.600 4.340 -0.507 0.000 0.272 30 R C -0.666 175.655 176.300 0.035 0.000 0.995 30 R CA -0.696 55.426 56.100 0.037 0.000 0.917 30 R CB 2.223 32.553 30.300 0.051 0.000 1.217 30 R HN 0.035 nan 8.270 nan 0.000 0.471 31 T N -0.304 114.263 114.554 0.021 0.000 2.812 31 T HA 0.470 4.516 4.350 -0.507 0.000 0.294 31 T C -1.122 173.581 174.700 0.004 0.000 1.159 31 T CA -0.520 61.593 62.100 0.023 0.000 1.008 31 T CB 1.724 70.607 68.868 0.026 0.000 1.289 31 T HN 0.665 nan 8.240 nan 0.000 0.514 32 T N 0.139 114.701 114.554 0.015 0.000 2.859 32 T HA 0.719 4.764 4.350 -0.507 0.000 0.281 32 T C -0.420 174.279 174.700 -0.000 0.000 1.005 32 T CA -0.788 61.315 62.100 0.004 0.000 1.025 32 T CB 1.450 70.341 68.868 0.038 0.000 0.977 32 T HN 0.535 nan 8.240 nan 0.000 0.458 33 S N 1.819 117.508 115.700 -0.018 0.000 2.594 33 S HA 0.592 4.757 4.470 -0.507 0.000 0.296 33 S C -0.657 173.936 174.600 -0.012 0.000 1.124 33 S CA -0.944 57.249 58.200 -0.012 0.000 1.011 33 S CB 0.317 63.504 63.200 -0.021 0.000 1.016 33 S HN 0.692 nan 8.310 nan 0.000 0.485 34 I N 4.805 125.377 120.570 0.002 0.000 2.342 34 I HA 0.395 4.260 4.170 -0.507 0.000 0.291 34 I C 0.280 176.398 176.117 0.002 0.000 1.010 34 I CA -0.388 60.916 61.300 0.006 0.000 1.308 34 I CB 1.102 39.115 38.000 0.022 0.000 1.400 34 I HN 0.565 nan 8.210 nan 0.000 0.488 35 Q N 3.946 123.745 119.800 -0.003 0.000 2.892 35 Q HA 0.315 4.351 4.340 -0.507 0.000 0.307 35 Q C -0.766 175.234 176.000 0.000 0.000 1.039 35 Q CA -0.942 54.859 55.803 -0.004 0.000 0.792 35 Q CB 1.014 29.744 28.738 -0.013 0.000 1.504 35 Q HN 0.502 nan 8.270 nan 0.000 0.487 36 E N 1.759 121.959 120.200 0.000 0.000 2.491 36 E HA -0.100 3.946 4.350 -0.507 0.000 0.250 36 E C -0.457 176.142 176.600 -0.001 0.000 1.061 36 E CA 0.385 56.788 56.400 0.005 0.000 0.942 36 E CB 0.134 29.836 29.700 0.004 0.000 0.957 36 E HN 0.330 nan 8.360 nan 0.000 0.480 37 E N 1.640 121.845 120.200 0.008 0.000 2.722 37 E HA -0.270 3.775 4.350 -0.507 0.000 0.265 37 E C -0.456 176.126 176.600 -0.029 0.000 1.081 37 E CA 1.424 57.823 56.400 -0.001 0.000 0.781 37 E CB -1.586 28.111 29.700 -0.005 0.000 1.372 37 E HN 0.789 nan 8.360 nan 0.000 0.423 38 R N -2.724 117.761 120.500 -0.025 0.000 2.712 38 R HA 0.661 4.697 4.340 -0.507 0.000 0.272 38 R C -1.167 175.112 176.300 -0.035 0.000 1.032 38 R CA -0.965 55.108 56.100 -0.045 0.000 0.874 38 R CB 1.383 31.652 30.300 -0.053 0.000 1.256 38 R HN -0.097 nan 8.270 nan 0.000 0.468 39 V N 0.786 120.669 119.914 -0.052 0.000 2.531 39 V HA 0.768 4.583 4.120 -0.507 0.000 0.301 39 V C -0.434 175.610 176.094 -0.083 0.000 1.034 39 V CA -0.547 61.727 62.300 -0.044 0.000 0.865 39 V CB 1.464 33.276 31.823 -0.019 0.000 0.995 39 V HN 0.969 nan 8.190 nan 0.000 0.424 40 A N 4.202 126.968 122.820 -0.090 0.000 2.340 40 A HA 0.874 4.890 4.320 -0.507 0.000 0.331 40 A C -0.700 176.769 177.584 -0.192 0.000 1.140 40 A CA -0.618 51.327 52.037 -0.153 0.000 0.801 40 A CB 1.696 20.622 19.000 -0.123 0.000 1.234 40 A HN 0.656 nan 8.150 nan 0.000 0.469 41 V N 2.818 122.508 119.914 -0.374 0.000 2.364 41 V HA 0.510 4.325 4.120 -0.507 0.000 0.272 41 V C 0.032 175.933 176.094 -0.322 0.000 1.036 41 V CA -0.039 62.036 62.300 -0.376 0.000 0.880 41 V CB 0.698 32.102 31.823 -0.699 0.000 0.991 41 V HN 1.010 nan 8.190 nan 0.000 0.460 42 V N 3.917 123.734 119.914 -0.161 0.000 3.130 42 V HA 0.768 4.584 4.120 -0.507 0.000 0.310 42 V C -2.980 173.091 176.094 -0.038 0.000 1.158 42 V CA -2.922 59.315 62.300 -0.106 0.000 1.029 42 V CB 2.252 34.031 31.823 -0.074 0.000 1.057 42 V HN 0.582 nan 8.190 nan 0.000 0.436 43 P HA 0.334 nan 4.420 nan 0.000 0.272 43 P C -0.134 177.211 177.300 0.075 0.000 1.223 43 P CA -0.097 63.037 63.100 0.056 0.000 0.784 43 P CB 0.777 32.535 31.700 0.096 0.000 0.923 44 V N -0.606 119.374 119.914 0.110 0.000 3.133 44 V HA 0.249 4.064 4.120 -0.507 0.000 0.305 44 V C 0.491 176.677 176.094 0.153 0.000 1.084 44 V CA -0.800 61.570 62.300 0.118 0.000 1.089 44 V CB 0.159 32.057 31.823 0.126 0.000 1.073 44 V HN 0.564 nan 8.190 nan 0.000 0.477 45 E N 1.400 121.661 120.200 0.102 0.000 2.608 45 E HA 0.264 4.310 4.350 -0.507 0.000 0.259 45 E C 1.196 177.828 176.600 0.053 0.000 0.951 45 E CA 1.038 57.479 56.400 0.069 0.000 0.945 45 E CB -0.114 29.613 29.700 0.044 0.000 0.916 45 E HN 1.651 nan 8.360 nan 0.000 0.477 46 G N 4.412 113.206 108.800 -0.011 0.000 2.175 46 G HA2 -0.247 3.408 3.960 -0.507 0.000 0.244 46 G HA3 -0.247 3.408 3.960 -0.507 0.000 0.244 46 G C 0.453 175.151 174.900 -0.336 0.000 0.982 46 G CA 0.301 45.307 45.100 -0.157 0.000 0.641 46 G HN 0.746 nan 8.290 nan 0.000 0.527 47 H N -0.232 118.875 119.070 0.062 0.000 2.767 47 H HA 0.232 4.478 4.556 -0.517 0.000 0.260 47 H C 1.769 177.151 175.328 0.089 0.000 1.172 47 H CA 0.499 56.596 56.048 0.081 0.000 1.048 47 H CB 0.644 30.458 29.762 0.087 0.000 1.697 47 H HN 0.442 nan 8.280 nan 0.000 0.606 48 E N 1.240 121.529 120.200 0.148 0.000 2.147 48 E HA -0.155 3.891 4.350 -0.507 0.000 0.199 48 E C 1.883 178.585 176.600 0.171 0.000 1.005 48 E CA 0.938 57.415 56.400 0.128 0.000 0.810 48 E CB -0.052 29.715 29.700 0.113 0.000 0.736 48 E HN 0.298 nan 8.360 nan 0.000 0.460 49 R N 0.767 121.405 120.500 0.230 0.000 2.328 49 R HA -0.090 3.945 4.340 -0.507 0.000 0.207 49 R C 0.864 177.352 176.300 0.313 0.000 1.056 49 R CA 0.799 57.117 56.100 0.363 0.000 1.016 49 R CB -0.098 30.353 30.300 0.252 0.000 0.872 49 R HN 0.245 nan 8.270 nan 0.000 0.471 50 D N 0.353 120.887 120.400 0.224 0.000 2.218 50 D HA -0.121 4.214 4.640 -0.507 0.000 0.204 50 D C 1.954 178.289 176.300 0.059 0.000 0.976 50 D CA 1.176 55.309 54.000 0.222 0.000 0.853 50 D CB -0.034 40.939 40.800 0.289 0.000 0.939 50 D HN 0.192 nan 8.370 nan 0.000 0.481 51 V N -1.557 118.300 119.914 -0.095 0.000 2.720 51 V HA -0.169 3.646 4.120 -0.507 0.000 0.256 51 V C 1.822 177.684 176.094 -0.386 0.000 1.082 51 V CA 1.237 63.351 62.300 -0.310 0.000 1.101 51 V CB -1.188 30.353 31.823 -0.469 0.000 0.693 51 V HN -0.012 nan 8.190 nan 0.000 0.479 52 F N 0.308 120.261 119.950 0.005 0.000 2.789 52 F HA 0.337 4.859 4.527 -0.007 0.000 0.300 52 F C 2.500 178.307 175.800 0.012 0.000 1.132 52 F CA 0.391 58.391 58.000 0.000 0.000 1.404 52 F CB -0.124 38.883 39.000 0.012 0.000 1.114 52 F HN 0.020 nan 8.300 nan 0.000 0.584 53 R N -0.606 119.993 120.500 0.165 0.000 2.156 53 R HA 0.098 4.133 4.340 -0.507 0.000 0.207 53 R C 0.294 176.649 176.300 0.091 0.000 1.040 53 R CA 0.444 56.643 56.100 0.165 0.000 1.013 53 R CB 0.146 30.599 30.300 0.255 0.000 0.931 53 R HN 0.001 nan 8.270 nan 0.000 0.465 54 N N 0.109 118.783 118.700 -0.042 0.000 2.478 54 N HA 0.117 4.553 4.740 -0.507 0.000 0.291 54 N C -2.466 172.871 175.510 -0.288 0.000 1.090 54 N CA -1.584 51.361 53.050 -0.174 0.000 0.911 54 N CB 2.314 40.604 38.487 -0.327 0.000 1.546 54 N HN -0.192 nan 8.380 nan 0.000 0.500 55 P HA 0.058 nan 4.420 nan 0.000 0.245 55 P C -0.013 177.025 177.300 -0.436 0.000 1.212 55 P CA 0.636 63.456 63.100 -0.466 0.000 0.774 55 P CB -0.107 31.254 31.700 -0.564 0.000 0.999 56 Y N -0.145 120.111 120.300 -0.073 0.000 2.531 56 Y HA 0.290 4.545 4.550 -0.491 0.000 0.249 56 Y C 2.143 178.068 175.900 0.041 0.000 1.168 56 Y CA -0.584 57.498 58.100 -0.031 0.000 1.226 56 Y CB -0.084 38.352 38.460 -0.040 0.000 1.177 56 Y HN -0.105 nan 8.280 nan 0.000 0.527 57 I N -2.638 117.966 120.570 0.058 0.000 3.645 57 I HA 0.494 4.360 4.170 -0.507 0.000 0.300 57 I C 0.734 176.889 176.117 0.064 0.000 1.260 57 I CA -0.162 61.167 61.300 0.049 0.000 1.365 57 I CB 0.364 38.177 38.000 -0.312 0.000 1.077 57 I HN -0.032 nan 8.210 nan 0.000 0.439 58 A N 1.430 124.277 122.820 0.046 0.000 2.343 58 A HA 0.799 4.815 4.320 -0.507 0.000 0.316 58 A C -1.057 176.513 177.584 -0.024 0.000 1.104 58 A CA -0.365 51.587 52.037 -0.142 0.000 0.768 58 A CB 0.678 19.596 19.000 -0.136 0.000 1.213 58 A HN 0.508 nan 8.150 nan 0.000 0.456 59 Y N -0.470 119.792 120.300 -0.065 0.000 2.810 59 Y HA 0.445 4.687 4.550 -0.514 0.000 0.355 59 Y C -1.112 174.721 175.900 -0.111 0.000 1.211 59 Y CA -1.648 56.400 58.100 -0.085 0.000 1.112 59 Y CB 0.405 38.814 38.460 -0.084 0.000 1.383 59 Y HN 0.433 nan 8.280 nan 0.000 0.458 60 N N 0.953 119.670 118.700 0.028 0.000 2.458 60 N HA 0.267 4.703 4.740 -0.507 0.000 0.270 60 N C 0.453 175.959 175.510 -0.008 0.000 1.102 60 N CA 0.182 53.197 53.050 -0.057 0.000 0.967 60 N CB 1.533 39.981 38.487 -0.064 0.000 1.078 60 N HN 0.954 nan 8.380 nan 0.000 0.471 61 C N 1.391 120.611 119.300 -0.133 0.000 2.735 61 C HA 0.496 4.651 4.460 -0.507 0.000 0.271 61 C C 0.724 175.524 174.990 -0.317 0.000 1.281 61 C CA -0.420 58.408 59.018 -0.316 0.000 1.719 61 C CB -0.806 26.568 27.740 -0.611 0.000 2.024 61 C HN 0.566 nan 8.230 nan 0.000 0.566 62 I N 1.180 121.635 120.570 -0.192 0.000 2.656 62 I HA 0.525 4.390 4.170 -0.507 0.000 0.292 62 I C -0.914 175.116 176.117 -0.144 0.000 1.144 62 I CA -0.445 60.757 61.300 -0.163 0.000 1.038 62 I CB 1.670 39.605 38.000 -0.108 0.000 1.244 62 I HN 0.046 nan 8.210 nan 0.000 0.420 63 R N 5.773 126.172 120.500 -0.169 0.000 2.628 63 R HA 0.609 4.645 4.340 -0.507 0.000 0.288 63 R C -1.406 174.774 176.300 -0.200 0.000 0.980 63 R CA -0.883 55.128 56.100 -0.149 0.000 0.891 63 R CB 2.822 33.044 30.300 -0.130 0.000 1.188 63 R HN 0.418 nan 8.270 nan 0.000 0.450 64 I N 4.037 124.507 120.570 -0.166 0.000 2.362 64 I HA 0.284 4.149 4.170 -0.507 0.000 0.289 64 I C 0.155 176.204 176.117 -0.113 0.000 0.994 64 I CA -0.863 60.312 61.300 -0.209 0.000 1.158 64 I CB 1.678 39.595 38.000 -0.139 0.000 1.315 64 I HN 0.252 nan 8.210 nan 0.000 0.451 65 V N 3.493 123.338 119.914 -0.114 0.000 2.357 65 V HA 0.881 4.697 4.120 -0.507 0.000 0.281 65 V C 0.646 176.738 176.094 -0.004 0.000 1.015 65 V CA -0.019 62.252 62.300 -0.048 0.000 0.827 65 V CB 0.451 32.241 31.823 -0.054 0.000 1.018 65 V HN 1.056 nan 8.190 nan 0.000 0.432 66 G N 5.162 113.984 108.800 0.036 0.000 2.629 66 G HA2 -0.374 3.282 3.960 -0.507 0.000 0.313 66 G HA3 -0.374 3.282 3.960 -0.507 0.000 0.313 66 G C 0.615 175.611 174.900 0.161 0.000 1.217 66 G CA 0.925 46.072 45.100 0.077 0.000 0.994 66 G HN 1.289 nan 8.290 nan 0.000 0.549 67 D N 0.808 121.305 120.400 0.163 0.000 2.340 67 D HA 0.162 4.497 4.640 -0.507 0.000 0.220 67 D C 0.863 177.393 176.300 0.384 0.000 1.039 67 D CA 1.256 55.423 54.000 0.277 0.000 0.866 67 D CB -0.249 40.645 40.800 0.156 0.000 0.913 67 D HN 0.416 nan 8.370 nan 0.000 0.523 68 T N 0.594 115.231 114.554 0.139 0.000 2.824 68 T HA 0.634 4.679 4.350 -0.507 0.000 0.280 68 T C -0.407 174.061 174.700 -0.386 0.000 0.995 68 T CA -0.622 61.464 62.100 -0.024 0.000 1.009 68 T CB 1.850 70.695 68.868 -0.038 0.000 0.955 68 T HN 0.227 nan 8.240 nan 0.000 0.452 69 A N 2.791 125.233 122.820 -0.629 0.000 2.318 69 A HA 0.755 4.771 4.320 -0.507 0.000 0.324 69 A C -0.582 176.730 177.584 -0.454 0.000 1.170 69 A CA -0.608 50.894 52.037 -0.891 0.000 0.810 69 A CB 0.766 18.740 19.000 -1.710 0.000 1.198 69 A HN 0.673 nan 8.150 nan 0.000 0.484 70 V N 2.585 122.295 119.914 -0.341 0.000 2.555 70 V HA 0.672 4.488 4.120 -0.507 0.000 0.302 70 V C -0.403 175.565 176.094 -0.211 0.000 1.038 70 V CA -0.581 61.586 62.300 -0.221 0.000 0.887 70 V CB 1.501 33.221 31.823 -0.172 0.000 0.991 70 V HN 0.837 nan 8.190 nan 0.000 0.434 71 V N 4.213 124.026 119.914 -0.169 0.000 2.789 71 V HA 0.977 4.792 4.120 -0.507 0.000 0.311 71 V C -0.459 175.534 176.094 -0.170 0.000 1.073 71 V CA 0.442 62.642 62.300 -0.167 0.000 0.921 71 V CB 2.308 34.084 31.823 -0.079 0.000 1.009 71 V HN 1.240 nan 8.190 nan 0.000 0.426 72 S N 3.983 119.502 115.700 -0.302 0.000 2.611 72 S HA 0.390 4.556 4.470 -0.507 0.000 0.268 72 S C -0.306 174.011 174.600 -0.473 0.000 1.156 72 S CA -0.145 57.866 58.200 -0.315 0.000 0.817 72 S CB 1.637 64.518 63.200 -0.532 0.000 1.122 72 S HN 1.100 nan 8.310 nan 0.000 0.466 73 N N 0.697 119.241 118.700 -0.259 0.000 2.313 73 N HA 0.338 4.774 4.740 -0.507 0.000 0.207 73 N C 0.447 175.430 175.510 -0.878 0.000 1.141 73 N CA 0.400 53.294 53.050 -0.261 0.000 0.830 73 N CB 0.442 38.964 38.487 0.058 0.000 1.008 73 N HN 0.989 nan 8.380 nan 0.000 0.481 74 G N -0.590 107.621 108.800 -0.981 0.000 2.634 74 G HA2 0.263 3.919 3.960 -0.507 0.000 0.309 74 G HA3 0.263 3.919 3.960 -0.507 0.000 0.309 74 G C 0.087 174.699 174.900 -0.479 0.000 1.299 74 G CA -0.060 44.543 45.100 -0.829 0.000 0.798 74 G HN 0.094 nan 8.290 nan 0.000 0.490 75 S N -0.218 115.426 115.700 -0.094 0.000 2.547 75 S HA -0.124 4.042 4.470 -0.507 0.000 0.235 75 S C 1.708 176.284 174.600 -0.040 0.000 0.980 75 S CA 1.652 59.844 58.200 -0.013 0.000 0.941 75 S CB -0.633 62.599 63.200 0.053 0.000 0.763 75 S HN 0.813 nan 8.310 nan 0.000 0.532 76 H N 0.329 119.348 119.070 -0.086 0.000 2.561 76 H HA 0.084 4.334 4.556 -0.509 0.000 0.278 76 H C 1.349 176.628 175.328 -0.081 0.000 1.014 76 H CA 1.145 57.145 56.048 -0.080 0.000 1.211 76 H CB -1.378 28.329 29.762 -0.091 0.000 1.365 76 H HN 0.349 nan 8.280 nan 0.000 0.594 77 T N 1.414 115.756 114.554 -0.353 0.000 2.746 77 T HA -0.127 3.918 4.350 -0.507 0.000 0.267 77 T C 1.437 176.056 174.700 -0.134 0.000 1.039 77 T CA 1.575 63.520 62.100 -0.259 0.000 1.142 77 T CB -0.066 68.650 68.868 -0.254 0.000 0.866 77 T HN 0.449 nan 8.240 nan 0.000 0.444 78 D N 0.838 121.180 120.400 -0.097 0.000 2.149 78 D HA -0.036 4.300 4.640 -0.507 0.000 0.201 78 D C 2.314 178.588 176.300 -0.043 0.000 0.972 78 D CA 1.102 55.065 54.000 -0.062 0.000 0.835 78 D CB -0.465 40.309 40.800 -0.043 0.000 0.966 78 D HN 0.338 nan 8.370 nan 0.000 0.476 79 T N 1.548 116.087 114.554 -0.025 0.000 2.684 79 T HA -0.096 3.949 4.350 -0.507 0.000 0.267 79 T C 2.282 176.969 174.700 -0.022 0.000 1.036 79 T CA 0.721 62.813 62.100 -0.012 0.000 1.148 79 T CB -0.147 68.730 68.868 0.014 0.000 0.863 79 T HN 0.158 nan 8.240 nan 0.000 0.436 80 I N 1.270 121.825 120.570 -0.025 0.000 2.233 80 I HA -0.105 3.760 4.170 -0.507 0.000 0.243 80 I C 2.993 179.078 176.117 -0.053 0.000 1.093 80 I CA 1.034 62.312 61.300 -0.037 0.000 1.380 80 I CB -0.534 37.445 38.000 -0.034 0.000 1.067 80 I HN 0.184 nan 8.210 nan 0.000 0.413 81 A N 0.569 123.349 122.820 -0.066 0.000 1.933 81 A HA -0.244 3.772 4.320 -0.507 0.000 0.218 81 A C 1.925 179.476 177.584 -0.054 0.000 1.175 81 A CA 2.100 54.094 52.037 -0.072 0.000 0.628 81 A CB -0.599 18.349 19.000 -0.087 0.000 0.814 81 A HN 0.343 nan 8.150 nan 0.000 0.444 82 D N -0.156 120.217 120.400 -0.045 0.000 2.117 82 D HA -0.108 4.227 4.640 -0.507 0.000 0.197 82 D C 1.911 178.191 176.300 -0.033 0.000 0.987 82 D CA 1.064 55.043 54.000 -0.035 0.000 0.829 82 D CB -0.135 40.648 40.800 -0.030 0.000 0.961 82 D HN 0.216 nan 8.370 nan 0.000 0.460 83 K N 0.524 120.902 120.400 -0.035 0.000 2.057 83 K HA -0.029 3.986 4.320 -0.507 0.000 0.206 83 K C 2.248 178.825 176.600 -0.037 0.000 1.050 83 K CA 0.259 56.524 56.287 -0.036 0.000 0.935 83 K CB -0.680 31.796 32.500 -0.040 0.000 0.715 83 K HN 0.107 nan 8.250 nan 0.000 0.439 84 V N 1.659 121.548 119.914 -0.041 0.000 2.343 84 V HA -0.239 3.577 4.120 -0.507 0.000 0.247 84 V C 2.473 178.550 176.094 -0.029 0.000 1.051 84 V CA 1.961 64.238 62.300 -0.038 0.000 1.036 84 V CB -0.806 30.991 31.823 -0.044 0.000 0.654 84 V HN 0.279 nan 8.190 nan 0.000 0.451 85 A N -0.355 122.447 122.820 -0.029 0.000 1.933 85 A HA -0.121 3.894 4.320 -0.507 0.000 0.218 85 A C 2.052 179.626 177.584 -0.017 0.000 1.175 85 A CA 1.613 53.637 52.037 -0.021 0.000 0.628 85 A CB -0.487 18.499 19.000 -0.023 0.000 0.814 85 A HN 0.537 nan 8.150 nan 0.000 0.444 86 L N -0.879 120.332 121.223 -0.020 0.000 2.591 86 L HA 0.260 4.296 4.340 -0.507 0.000 0.228 86 L C 0.976 177.835 176.870 -0.018 0.000 1.133 86 L CA 0.375 55.204 54.840 -0.018 0.000 0.880 86 L CB -0.481 41.566 42.059 -0.019 0.000 1.033 86 L HN 0.569 nan 8.230 nan 0.000 0.450 87 G N 1.433 110.221 108.800 -0.020 0.000 2.897 87 G HA2 -0.174 3.482 3.960 -0.507 0.000 0.436 87 G HA3 -0.174 3.482 3.960 -0.507 0.000 0.436 87 G C -0.857 174.026 174.900 -0.028 0.000 1.079 87 G CA -0.303 44.785 45.100 -0.020 0.000 1.090 87 G HN 0.134 nan 8.290 nan 0.000 0.480 88 M N 1.790 121.370 119.600 -0.034 0.000 2.346 88 M HA 0.335 4.511 4.480 -0.507 0.000 0.287 88 M C -0.050 176.215 176.300 -0.058 0.000 1.100 88 M CA -0.792 54.480 55.300 -0.048 0.000 0.950 88 M CB 1.156 33.724 32.600 -0.052 0.000 1.815 88 M HN 0.859 nan 8.290 nan 0.000 0.497 89 N N 3.769 122.425 118.700 -0.073 0.000 2.381 89 N HA 0.138 4.574 4.740 -0.507 0.000 0.241 89 N C 0.474 175.898 175.510 -0.143 0.000 1.279 89 N CA -0.391 52.604 53.050 -0.092 0.000 0.896 89 N CB 0.604 39.026 38.487 -0.109 0.000 1.118 89 N HN 0.771 nan 8.380 nan 0.000 0.438 90 L N -0.642 120.492 121.223 -0.148 0.000 2.042 90 L HA -0.164 3.872 4.340 -0.507 0.000 0.210 90 L C 2.788 179.437 176.870 -0.369 0.000 1.076 90 L CA 1.373 56.113 54.840 -0.167 0.000 0.749 90 L CB -0.542 41.529 42.059 0.020 0.000 0.893 90 L HN 0.699 nan 8.230 nan 0.000 0.432 91 R N 0.356 120.382 120.500 -0.789 0.000 2.083 91 R HA -0.185 3.850 4.340 -0.507 0.000 0.237 91 R C 1.882 177.956 176.300 -0.377 0.000 1.137 91 R CA 2.071 57.648 56.100 -0.871 0.000 0.951 91 R CB -0.144 29.493 30.300 -1.105 0.000 0.851 91 R HN 0.342 nan 8.270 nan 0.000 0.434 92 D N -0.013 120.219 120.400 -0.280 0.000 2.183 92 D HA -0.072 4.264 4.640 -0.507 0.000 0.203 92 D C 1.677 177.902 176.300 -0.125 0.000 0.969 92 D CA 1.247 55.148 54.000 -0.165 0.000 0.842 92 D CB -0.173 40.550 40.800 -0.128 0.000 0.957 92 D HN 0.354 nan 8.370 nan 0.000 0.484 93 A N 0.700 123.444 122.820 -0.126 0.000 1.877 93 A HA -0.130 3.886 4.320 -0.507 0.000 0.216 93 A C 2.339 179.880 177.584 -0.071 0.000 1.186 93 A CA 0.917 52.903 52.037 -0.086 0.000 0.620 93 A CB -0.640 18.313 19.000 -0.078 0.000 0.822 93 A HN 0.178 nan 8.150 nan 0.000 0.443 94 I N -0.545 119.975 120.570 -0.083 0.000 2.233 94 I HA -0.137 3.729 4.170 -0.507 0.000 0.243 94 I C 2.751 178.835 176.117 -0.054 0.000 1.093 94 I CA 1.011 62.282 61.300 -0.049 0.000 1.380 94 I CB -0.696 37.285 38.000 -0.032 0.000 1.067 94 I HN 0.387 nan 8.210 nan 0.000 0.413 95 G N 1.243 109.996 108.800 -0.079 0.000 2.446 95 G HA2 -0.286 3.369 3.960 -0.507 0.000 0.217 95 G HA3 -0.286 3.369 3.960 -0.507 0.000 0.217 95 G C 1.653 176.517 174.900 -0.060 0.000 1.168 95 G CA 0.881 45.940 45.100 -0.069 0.000 0.771 95 G HN 0.257 nan 8.290 nan 0.000 0.551 96 L N 1.069 122.255 121.223 -0.062 0.000 2.056 96 L HA 0.039 4.075 4.340 -0.507 0.000 0.207 96 L C 2.910 179.751 176.870 -0.048 0.000 1.078 96 L CA 2.428 57.237 54.840 -0.053 0.000 0.749 96 L CB -0.682 41.346 42.059 -0.051 0.000 0.901 96 L HN 0.177 nan 8.230 nan 0.000 0.433 97 S N -0.351 115.323 115.700 -0.044 0.000 2.368 97 S HA -0.121 4.045 4.470 -0.507 0.000 0.225 97 S C 1.930 176.493 174.600 -0.062 0.000 1.030 97 S CA 1.675 59.854 58.200 -0.035 0.000 0.999 97 S CB -0.445 62.751 63.200 -0.006 0.000 0.844 97 S HN 0.458 nan 8.310 nan 0.000 0.459 98 L N 0.655 121.834 121.223 -0.074 0.000 2.109 98 L HA -0.028 4.008 4.340 -0.507 0.000 0.207 98 L C 2.381 179.193 176.870 -0.097 0.000 1.086 98 L CA 0.565 55.335 54.840 -0.117 0.000 0.760 98 L CB -0.518 41.481 42.059 -0.100 0.000 0.910 98 L HN 0.274 nan 8.230 nan 0.000 0.437 99 L N 0.407 121.589 121.223 -0.069 0.000 2.017 99 L HA -0.151 3.884 4.340 -0.507 0.000 0.208 99 L C 2.598 179.429 176.870 -0.066 0.000 1.073 99 L CA 2.105 56.910 54.840 -0.057 0.000 0.745 99 L CB -0.666 41.366 42.059 -0.046 0.000 0.894 99 L HN 0.131 nan 8.230 nan 0.000 0.432 100 A N -0.657 122.124 122.820 -0.065 0.000 1.855 100 A HA -0.171 3.845 4.320 -0.507 0.000 0.215 100 A C 2.251 179.785 177.584 -0.083 0.000 1.191 100 A CA 2.026 54.025 52.037 -0.063 0.000 0.613 100 A CB -0.530 18.440 19.000 -0.049 0.000 0.829 100 A HN 0.521 nan 8.150 nan 0.000 0.442 101 M N -1.699 117.843 119.600 -0.096 0.000 2.254 101 M HA 0.010 4.186 4.480 -0.507 0.000 0.265 101 M C 0.343 176.538 176.300 -0.175 0.000 1.066 101 M CA 0.849 56.078 55.300 -0.118 0.000 1.123 101 M CB -0.404 32.127 32.600 -0.114 0.000 1.388 101 M HN 0.454 nan 8.290 nan 0.000 0.425 102 D N -0.735 119.554 120.400 -0.185 0.000 5.703 102 D HA -0.192 4.144 4.640 -0.507 0.000 0.317 102 D C -0.667 175.485 176.300 -0.248 0.000 2.508 102 D CA 0.946 54.816 54.000 -0.216 0.000 1.333 102 D CB -0.277 40.337 40.800 -0.310 0.000 1.145 102 D HN 0.327 nan 8.370 nan 0.000 1.293 103 Y N -0.084 120.134 120.300 -0.136 0.000 2.385 103 Y HA 0.428 4.674 4.550 -0.507 0.000 0.346 103 Y C 1.009 176.793 175.900 -0.192 0.000 1.270 103 Y CA -0.488 57.512 58.100 -0.166 0.000 1.472 103 Y CB 0.154 38.544 38.460 -0.117 0.000 1.354 103 Y HN 0.156 nan 8.280 nan 0.000 0.611 104 E N 1.639 121.754 120.200 -0.141 0.000 2.354 104 E HA 0.106 4.152 4.350 -0.507 0.000 0.269 104 E C -0.565 175.983 176.600 -0.087 0.000 1.036 104 E CA -0.754 55.388 56.400 -0.430 0.000 0.876 104 E CB 0.545 29.642 29.700 -1.004 0.000 1.009 104 E HN 0.407 nan 8.360 nan 0.000 0.416 105 K N 3.757 124.170 120.400 0.022 0.000 2.518 105 K HA 0.092 4.108 4.320 -0.507 0.000 0.244 105 K C -0.586 176.162 176.600 0.246 0.000 1.232 105 K CA -0.076 56.314 56.287 0.172 0.000 1.189 105 K CB -0.662 31.920 32.500 0.137 0.000 1.737 105 K HN 0.501 nan 8.250 nan 0.000 0.333 106 D N -1.736 118.786 120.400 0.202 0.000 2.666 106 D HA 0.132 4.468 4.640 -0.507 0.000 0.252 106 D C 0.690 177.082 176.300 0.154 0.000 1.143 106 D CA -0.697 53.432 54.000 0.216 0.000 1.096 106 D CB 0.373 41.316 40.800 0.237 0.000 1.260 106 D HN -0.016 nan 8.370 nan 0.000 0.633 107 E N -1.057 119.225 120.200 0.137 0.000 2.338 107 E HA 0.014 4.060 4.350 -0.507 0.000 0.197 107 E C 1.143 177.783 176.600 0.067 0.000 1.007 107 E CA 0.663 57.118 56.400 0.092 0.000 0.849 107 E CB -0.070 29.677 29.700 0.078 0.000 0.774 107 E HN 0.345 nan 8.360 nan 0.000 0.506 108 L N 0.247 121.522 121.223 0.085 0.000 2.808 108 L HA 0.188 4.224 4.340 -0.507 0.000 0.246 108 L C -0.133 176.774 176.870 0.061 0.000 1.153 108 L CA -0.381 54.496 54.840 0.062 0.000 0.956 108 L CB 0.100 42.200 42.059 0.068 0.000 1.270 108 L HN -0.033 nan 8.230 nan 0.000 0.528 109 N N 0.558 119.299 118.700 0.068 0.000 2.727 109 N HA -0.148 4.287 4.740 -0.507 0.000 0.249 109 N C 0.027 175.562 175.510 0.042 0.000 1.048 109 N CA 1.040 54.109 53.050 0.033 0.000 0.714 109 N CB -1.616 36.697 38.487 -0.291 0.000 0.959 109 N HN 0.247 nan 8.380 nan 0.000 0.544 110 T N 1.621 116.229 114.554 0.090 0.000 2.800 110 T HA 0.085 4.131 4.350 -0.507 0.000 0.283 110 T C -1.913 172.760 174.700 -0.044 0.000 0.999 110 T CA -0.194 61.939 62.100 0.055 0.000 1.176 110 T CB 0.596 69.481 68.868 0.028 0.000 0.973 110 T HN 0.128 nan 8.240 nan 0.000 0.519 111 P HA 0.203 nan 4.420 nan 0.000 0.271 111 P C -0.015 177.200 177.300 -0.141 0.000 1.233 111 P CA -0.346 62.706 63.100 -0.081 0.000 0.789 111 P CB 0.588 32.231 31.700 -0.095 0.000 0.951 112 R N 1.755 122.156 120.500 -0.164 0.000 2.338 112 R HA 0.556 4.592 4.340 -0.507 0.000 0.317 112 R C -0.050 176.170 176.300 -0.133 0.000 0.968 112 R CA -0.666 55.276 56.100 -0.263 0.000 0.849 112 R CB 0.638 30.557 30.300 -0.636 0.000 1.128 112 R HN 0.518 nan 8.270 nan 0.000 0.448 113 I N -0.871 119.719 120.570 0.034 0.000 2.797 113 I HA 0.952 4.817 4.170 -0.507 0.000 0.307 113 I C -0.584 175.632 176.117 0.164 0.000 1.033 113 I CA -0.980 60.358 61.300 0.064 0.000 1.071 113 I CB 2.375 40.398 38.000 0.038 0.000 1.255 113 I HN 0.624 nan 8.210 nan 0.000 0.445 114 A N 2.739 125.615 122.820 0.094 0.000 2.586 114 A HA 0.963 4.979 4.320 -0.507 0.000 0.291 114 A C -1.490 176.116 177.584 0.037 0.000 1.062 114 A CA -0.177 51.902 52.037 0.069 0.000 0.666 114 A CB 1.362 20.430 19.000 0.112 0.000 1.281 114 A HN 1.675 nan 8.150 nan 0.000 0.421 115 A N -0.701 122.122 122.820 0.005 0.000 2.612 115 A HA 1.058 5.074 4.320 -0.507 0.000 0.293 115 A C -0.625 176.936 177.584 -0.038 0.000 1.075 115 A CA 0.052 52.088 52.037 -0.002 0.000 0.680 115 A CB 1.074 20.063 19.000 -0.019 0.000 1.279 115 A HN 2.696 nan 8.150 nan 0.000 0.411 116 A N 0.408 123.217 122.820 -0.019 0.000 2.547 116 A HA 0.818 4.834 4.320 -0.507 0.000 0.297 116 A C -1.276 176.295 177.584 -0.021 0.000 1.056 116 A CA -0.165 51.842 52.037 -0.049 0.000 0.688 116 A CB 1.075 20.062 19.000 -0.022 0.000 1.282 116 A HN 2.031 nan 8.150 nan 0.000 0.400 117 I N 2.106 122.640 120.570 -0.059 0.000 2.692 117 I HA 0.538 4.404 4.170 -0.507 0.000 0.293 117 I C -1.303 174.873 176.117 0.099 0.000 1.200 117 I CA -0.561 60.746 61.300 0.010 0.000 1.036 117 I CB 2.142 40.131 38.000 -0.018 0.000 1.258 117 I HN 1.010 nan 8.210 nan 0.000 0.421 118 N N 4.132 122.907 118.700 0.126 0.000 3.201 118 N HA 0.484 4.919 4.740 -0.507 0.000 0.344 118 N C 0.723 176.308 175.510 0.126 0.000 1.465 118 N CA -0.126 53.027 53.050 0.173 0.000 0.731 118 N CB 0.408 38.963 38.487 0.113 0.000 1.677 118 N HN 0.470 nan 8.380 nan 0.000 0.631 119 G N -1.346 107.507 108.800 0.088 0.000 2.448 119 G HA2 -0.155 3.501 3.960 -0.507 0.000 0.219 119 G HA3 -0.155 3.501 3.960 -0.507 0.000 0.219 119 G C 0.883 175.789 174.900 0.010 0.000 1.127 119 G CA 1.387 46.501 45.100 0.024 0.000 0.766 119 G HN 0.720 nan 8.290 nan 0.000 0.552 120 S N -0.904 114.811 115.700 0.025 0.000 2.524 120 S HA 0.259 4.424 4.470 -0.507 0.000 0.222 120 S C 0.553 175.158 174.600 0.009 0.000 1.040 120 S CA 0.268 58.477 58.200 0.014 0.000 0.915 120 S CB 0.386 63.599 63.200 0.022 0.000 0.831 120 S HN 0.655 nan 8.310 nan 0.000 0.492 121 E N -0.028 120.188 120.200 0.026 0.000 2.445 121 E HA 0.760 4.806 4.350 -0.507 0.000 0.279 121 E C -1.612 174.988 176.600 -0.001 0.000 1.018 121 E CA -1.457 54.940 56.400 -0.004 0.000 0.816 121 E CB 1.406 31.138 29.700 0.053 0.000 1.356 121 E HN 0.252 nan 8.360 nan 0.000 0.462 122 A N 0.766 123.510 122.820 -0.128 0.000 2.549 122 A HA 0.755 4.771 4.320 -0.507 0.000 0.297 122 A C -1.881 175.513 177.584 -0.318 0.000 1.061 122 A CA -0.672 51.304 52.037 -0.101 0.000 0.690 122 A CB 1.060 19.981 19.000 -0.131 0.000 1.287 122 A HN 0.436 nan 8.150 nan 0.000 0.402 123 F N 0.214 120.134 119.950 -0.050 0.000 2.588 123 F HA 0.756 4.978 4.527 -0.508 0.000 0.314 123 F C -0.208 175.565 175.800 -0.046 0.000 1.069 123 F CA -0.599 57.376 58.000 -0.042 0.000 0.931 123 F CB 2.311 41.290 39.000 -0.036 0.000 1.260 123 F HN 0.588 nan 8.300 nan 0.000 0.465 124 I N 0.865 121.515 120.570 0.134 0.000 2.647 124 I HA 0.872 4.738 4.170 -0.507 0.000 0.295 124 I C -0.834 175.326 176.117 0.073 0.000 1.078 124 I CA -0.199 61.140 61.300 0.066 0.000 1.048 124 I CB 1.954 39.961 38.000 0.011 0.000 1.239 124 I HN 0.653 nan 8.210 nan 0.000 0.421 125 G N 6.714 115.542 108.800 0.047 0.000 2.690 125 G HA2 0.712 4.368 3.960 -0.507 0.000 0.291 125 G HA3 0.712 4.368 3.960 -0.507 0.000 0.291 125 G C -2.139 172.764 174.900 0.005 0.000 1.403 125 G CA -0.553 44.564 45.100 0.028 0.000 0.864 125 G HN 0.720 nan 8.290 nan 0.000 0.480 126 I N -0.113 120.449 120.570 -0.014 0.000 2.841 126 I HA 0.675 4.540 4.170 -0.507 0.000 0.298 126 I C -1.665 174.428 176.117 -0.039 0.000 1.304 126 I CA -1.101 60.179 61.300 -0.034 0.000 1.019 126 I CB 2.299 40.277 38.000 -0.037 0.000 1.282 126 I HN 0.546 nan 8.210 nan 0.000 0.432 127 V N 6.616 126.498 119.914 -0.052 0.000 2.577 127 V HA 0.766 4.582 4.120 -0.507 0.000 0.303 127 V C -0.329 175.769 176.094 0.006 0.000 1.042 127 V CA 0.379 62.664 62.300 -0.026 0.000 0.872 127 V CB 2.042 33.839 31.823 -0.043 0.000 0.998 127 V HN 0.950 nan 8.190 nan 0.000 0.423 128 T N 3.334 117.897 114.554 0.015 0.000 2.773 128 T HA 0.708 4.754 4.350 -0.507 0.000 0.278 128 T C 1.029 175.679 174.700 -0.084 0.000 1.011 128 T CA -0.036 62.042 62.100 -0.036 0.000 1.014 128 T CB 1.673 70.492 68.868 -0.082 0.000 1.293 128 T HN 1.156 nan 8.240 nan 0.000 0.554 129 A N -0.283 122.294 122.820 -0.404 0.000 2.168 129 A HA 0.123 4.139 4.320 -0.507 0.000 0.215 129 A C 1.411 178.896 177.584 -0.166 0.000 1.152 129 A CA 1.028 52.756 52.037 -0.514 0.000 0.716 129 A CB -0.731 17.841 19.000 -0.713 0.000 0.794 129 A HN 0.779 nan 8.150 nan 0.000 0.465 130 D N -1.309 119.024 120.400 -0.111 0.000 2.398 130 D HA 0.371 4.707 4.640 -0.507 0.000 0.210 130 D C 0.891 177.175 176.300 -0.027 0.000 1.094 130 D CA 1.234 55.199 54.000 -0.058 0.000 0.839 130 D CB 0.870 41.636 40.800 -0.057 0.000 0.963 130 D HN 0.475 nan 8.370 nan 0.000 0.506 131 G N 0.174 108.966 108.800 -0.014 0.000 2.333 131 G HA2 0.348 4.003 3.960 -0.507 0.000 0.288 131 G HA3 0.348 4.003 3.960 -0.507 0.000 0.288 131 G C -2.348 172.553 174.900 0.001 0.000 1.286 131 G CA -0.849 44.250 45.100 -0.003 0.000 0.865 131 G HN 0.068 nan 8.290 nan 0.000 0.506 132 L N 0.040 121.260 121.223 -0.005 0.000 2.464 132 L HA 0.941 4.976 4.340 -0.507 0.000 0.266 132 L C -0.727 176.137 176.870 -0.010 0.000 0.965 132 L CA -0.635 54.199 54.840 -0.010 0.000 0.833 132 L CB 1.988 44.040 42.059 -0.012 0.000 1.296 132 L HN 0.929 nan 8.230 nan 0.000 0.405 133 M N 5.858 125.452 119.600 -0.010 0.000 2.271 133 M HA 0.658 4.834 4.480 -0.507 0.000 0.285 133 M C -2.147 174.160 176.300 0.012 0.000 1.059 133 M CA -0.516 54.784 55.300 -0.000 0.000 0.940 133 M CB 1.998 34.595 32.600 -0.004 0.000 1.636 133 M HN 0.441 nan 8.290 nan 0.000 0.460 134 V N 3.708 123.641 119.914 0.032 0.000 2.525 134 V HA 0.692 4.508 4.120 -0.507 0.000 0.299 134 V C -0.596 175.581 176.094 0.138 0.000 1.034 134 V CA -0.500 61.842 62.300 0.072 0.000 0.863 134 V CB 1.909 33.751 31.823 0.032 0.000 0.999 134 V HN 0.946 nan 8.190 nan 0.000 0.423 135 S N 3.936 119.745 115.700 0.181 0.000 2.569 135 S HA 0.696 4.862 4.470 -0.507 0.000 0.280 135 S C -0.661 173.981 174.600 0.070 0.000 1.111 135 S CA -0.994 57.303 58.200 0.162 0.000 0.887 135 S CB 2.089 65.316 63.200 0.046 0.000 1.095 135 S HN 0.755 nan 8.310 nan 0.000 0.476 136 R N 1.348 121.753 120.500 -0.160 0.000 2.537 136 R HA 0.339 4.375 4.340 -0.507 0.000 0.280 136 R C -0.764 175.298 176.300 -0.396 0.000 1.058 136 R CA -0.276 55.374 56.100 -0.749 0.000 1.057 136 R CB 0.184 30.129 30.300 -0.591 0.000 0.973 136 R HN 0.623 nan 8.270 nan 0.000 0.438 137 V N 7.850 127.511 119.914 -0.421 0.000 2.508 137 V HA 0.137 3.952 4.120 -0.507 0.000 0.281 137 V C -1.848 174.134 176.094 -0.186 0.000 1.041 137 V CA -1.465 60.699 62.300 -0.226 0.000 1.016 137 V CB 1.078 32.783 31.823 -0.196 0.000 0.984 137 V HN 0.838 nan 8.190 nan 0.000 0.478 138 P HA 0.005 nan 4.420 nan 0.000 0.261 138 P C 0.813 178.072 177.300 -0.068 0.000 1.183 138 P CA 0.270 63.324 63.100 -0.078 0.000 0.761 138 P CB 0.524 32.202 31.700 -0.038 0.000 0.785 139 E N 3.228 123.389 120.200 -0.066 0.000 2.204 139 E HA -0.215 3.831 4.350 -0.507 0.000 0.195 139 E C 1.309 177.898 176.600 -0.019 0.000 0.990 139 E CA 0.847 57.217 56.400 -0.050 0.000 0.821 139 E CB 0.201 29.873 29.700 -0.045 0.000 0.750 139 E HN 0.473 nan 8.360 nan 0.000 0.477 140 E N 0.041 120.236 120.200 -0.008 0.000 2.427 140 E HA -0.044 4.002 4.350 -0.507 0.000 0.196 140 E C 0.456 177.078 176.600 0.038 0.000 1.028 140 E CA 0.547 56.956 56.400 0.014 0.000 0.864 140 E CB 0.442 30.151 29.700 0.014 0.000 0.813 140 E HN 0.026 nan 8.360 nan 0.000 0.514 141 T N 0.622 115.200 114.554 0.039 0.000 3.047 141 T HA 0.386 4.432 4.350 -0.507 0.000 0.340 141 T C -3.050 171.703 174.700 0.089 0.000 1.421 141 T CA -1.561 60.588 62.100 0.082 0.000 1.090 141 T CB 1.971 70.894 68.868 0.092 0.000 1.292 141 T HN -0.247 nan 8.240 nan 0.000 0.480 142 P HA 0.478 nan 4.420 nan 0.000 0.274 142 P C -0.856 176.572 177.300 0.213 0.000 1.237 142 P CA -0.420 62.781 63.100 0.168 0.000 0.793 142 P CB 0.717 32.650 31.700 0.389 0.000 0.977 143 V N -0.617 119.401 119.914 0.173 0.000 3.160 143 V HA 0.849 4.665 4.120 -0.507 0.000 0.310 143 V C -1.355 174.929 176.094 0.317 0.000 1.181 143 V CA -1.065 61.359 62.300 0.208 0.000 1.047 143 V CB 1.804 33.659 31.823 0.054 0.000 1.068 143 V HN 0.652 nan 8.190 nan 0.000 0.441 144 Y N 0.569 120.986 120.300 0.194 0.000 2.615 144 Y HA 0.913 5.158 4.550 -0.508 0.000 0.341 144 Y C -1.146 174.829 175.900 0.124 0.000 1.089 144 Y CA -1.384 56.847 58.100 0.218 0.000 1.049 144 Y CB 2.032 40.764 38.460 0.454 0.000 1.296 144 Y HN 0.945 nan 8.280 nan 0.000 0.470 145 I N 1.870 122.533 120.570 0.156 0.000 3.004 145 I HA 0.653 4.519 4.170 -0.507 0.000 0.305 145 I C -1.335 174.823 176.117 0.068 0.000 1.312 145 I CA -0.566 60.726 61.300 -0.014 0.000 0.992 145 I CB 2.422 40.403 38.000 -0.032 0.000 1.282 145 I HN 1.043 nan 8.210 nan 0.000 0.449 146 S N 1.351 117.032 115.700 -0.032 0.000 2.697 146 S HA 0.430 4.595 4.470 -0.507 0.000 0.289 146 S C 0.423 174.918 174.600 -0.176 0.000 1.149 146 S CA 0.171 58.315 58.200 -0.093 0.000 0.850 146 S CB 1.559 64.676 63.200 -0.139 0.000 1.151 146 S HN 0.765 nan 8.310 nan 0.000 0.491 147 T N -2.020 112.340 114.554 -0.324 0.000 2.985 147 T HA 0.199 4.245 4.350 -0.507 0.000 0.266 147 T C 0.027 174.421 174.700 -0.510 0.000 1.076 147 T CA 0.558 62.367 62.100 -0.485 0.000 1.135 147 T CB -0.732 67.693 68.868 -0.739 0.000 0.890 147 T HN 0.654 nan 8.240 nan 0.000 0.480 148 Y N 0.911 121.134 120.300 -0.129 0.000 2.446 148 Y HA 0.533 4.777 4.550 -0.509 0.000 0.345 148 Y C 0.831 176.661 175.900 -0.117 0.000 0.984 148 Y CA -1.374 56.659 58.100 -0.112 0.000 1.058 148 Y CB 1.586 39.973 38.460 -0.122 0.000 1.220 148 Y HN -0.127 nan 8.280 nan 0.000 0.455 149 E N -0.126 120.130 120.200 0.093 0.000 4.120 149 E HA -0.341 3.704 4.350 -0.507 0.000 0.191 149 E C 0.584 177.169 176.600 -0.025 0.000 1.227 149 E CA 1.597 58.012 56.400 0.025 0.000 2.327 149 E CB -0.867 28.844 29.700 0.018 0.000 1.820 149 E HN 0.682 nan 8.360 nan 0.000 0.383 150 Q N 2.386 122.142 119.800 -0.073 0.000 3.170 150 Q HA 0.166 4.201 4.340 -0.507 0.000 0.346 150 Q C 0.180 176.113 176.000 -0.112 0.000 1.333 150 Q CA 0.928 56.667 55.803 -0.108 0.000 0.958 150 Q CB -0.629 28.021 28.738 -0.146 0.000 1.600 150 Q HN 0.414 nan 8.270 nan 0.000 0.482 151 T N -2.107 112.400 114.554 -0.079 0.000 3.434 151 T HA 0.184 4.229 4.350 -0.507 0.000 0.249 151 T C 0.178 174.834 174.700 -0.074 0.000 1.050 151 T CA -0.248 61.808 62.100 -0.073 0.000 0.952 151 T CB -0.117 68.720 68.868 -0.051 0.000 1.046 151 T HN 0.443 nan 8.240 nan 0.000 0.590 152 E N 0.937 121.078 120.200 -0.098 0.000 2.343 152 E HA 0.418 4.463 4.350 -0.507 0.000 0.278 152 E C -3.134 173.380 176.600 -0.144 0.000 0.910 152 E CA -2.789 53.555 56.400 -0.094 0.000 0.757 152 E CB 1.971 31.625 29.700 -0.077 0.000 1.218 152 E HN -0.001 nan 8.360 nan 0.000 0.435 153 P HA 0.108 nan 4.420 nan 0.000 0.265 153 P C -1.501 175.681 177.300 -0.198 0.000 1.193 153 P CA 0.185 63.195 63.100 -0.150 0.000 0.765 153 P CB 0.851 32.503 31.700 -0.080 0.000 0.823 154 A N 2.737 125.361 122.820 -0.327 0.000 2.393 154 A HA 0.716 4.732 4.320 -0.507 0.000 0.306 154 A C -0.394 177.138 177.584 -0.087 0.000 1.050 154 A CA -0.729 51.135 52.037 -0.288 0.000 0.724 154 A CB 1.361 20.046 19.000 -0.525 0.000 1.248 154 A HN 0.528 nan 8.150 nan 0.000 0.424 155 A N 1.037 123.887 122.820 0.051 0.000 2.445 155 A HA 0.618 4.633 4.320 -0.507 0.000 0.242 155 A C 0.457 178.229 177.584 0.312 0.000 1.075 155 A CA 0.768 52.902 52.037 0.160 0.000 0.777 155 A CB 0.143 19.212 19.000 0.114 0.000 1.013 155 A HN 1.773 nan 8.150 nan 0.000 0.493 156 T N 0.621 115.405 114.554 0.384 0.000 3.105 156 T HA 0.329 4.375 4.350 -0.507 0.000 0.321 156 T C -0.854 174.102 174.700 0.427 0.000 1.135 156 T CA -0.493 61.889 62.100 0.468 0.000 1.053 156 T CB 1.126 70.435 68.868 0.734 0.000 1.133 156 T HN 0.736 nan 8.240 nan 0.000 0.463 157 E N 4.654 125.055 120.200 0.335 0.000 1.814 157 E HA 0.221 4.266 4.350 -0.507 0.000 0.264 157 E C -1.020 175.731 176.600 0.251 0.000 1.179 157 E CA -0.476 56.075 56.400 0.252 0.000 0.972 157 E CB -0.071 29.723 29.700 0.156 0.000 1.077 157 E HN 0.503 nan 8.360 nan 0.000 0.417 158 F N 5.142 125.185 119.950 0.155 0.000 2.404 158 F HA 0.131 4.353 4.527 -0.508 0.000 0.359 158 F C 0.225 175.780 175.800 -0.409 0.000 1.134 158 F CA -0.463 57.489 58.000 -0.080 0.000 1.160 158 F CB 0.364 39.483 39.000 0.199 0.000 1.186 158 F HN 0.221 nan 8.300 nan 0.000 0.526 159 K N 4.992 124.815 120.400 -0.961 0.000 2.183 159 K HA 0.879 4.895 4.320 -0.507 0.000 0.274 159 K C -1.234 174.979 176.600 -0.644 0.000 1.009 159 K CA -0.752 55.168 56.287 -0.611 0.000 0.888 159 K CB 1.719 33.904 32.500 -0.526 0.000 1.078 159 K HN 0.597 nan 8.250 nan 0.000 0.459 160 A N 1.586 124.222 122.820 -0.307 0.000 2.594 160 A HA 0.518 4.534 4.320 -0.507 0.000 0.301 160 A C -0.232 177.156 177.584 -0.327 0.000 1.022 160 A CA -0.484 51.374 52.037 -0.297 0.000 0.738 160 A CB 1.103 19.961 19.000 -0.236 0.000 1.263 160 A HN 0.808 nan 8.150 nan 0.000 0.409 161 G N 0.080 108.575 108.800 -0.508 0.000 3.441 161 G HA2 0.557 4.212 3.960 -0.507 0.000 0.263 161 G HA3 0.557 4.212 3.960 -0.507 0.000 0.263 161 G C 0.239 174.523 174.900 -1.027 0.000 1.014 161 G CA 0.957 45.683 45.100 -0.624 0.000 0.833 161 G HN 2.002 nan 8.290 nan 0.000 0.514 162 S N -1.185 113.836 115.700 -1.131 0.000 2.615 162 S HA 0.578 4.744 4.470 -0.507 0.000 0.269 162 S C -2.557 171.800 174.600 -0.406 0.000 1.161 162 S CA -0.834 56.925 58.200 -0.735 0.000 0.817 162 S CB 2.234 65.251 63.200 -0.304 0.000 1.131 162 S HN -0.140 nan 8.310 nan 0.000 0.467 163 P HA -0.024 nan 4.420 nan 0.000 0.219 163 P C 0.853 178.198 177.300 0.075 0.000 1.150 163 P CA 1.304 64.499 63.100 0.158 0.000 0.814 163 P CB 0.033 31.866 31.700 0.222 0.000 0.787 164 E N 0.763 120.969 120.200 0.010 0.000 2.051 164 E HA -0.175 3.870 4.350 -0.507 0.000 0.192 164 E C 2.142 178.737 176.600 -0.008 0.000 0.991 164 E CA 1.369 57.773 56.400 0.006 0.000 0.799 164 E CB -0.722 28.970 29.700 -0.014 0.000 0.748 164 E HN 0.424 nan 8.360 nan 0.000 0.449 165 E N 0.122 120.282 120.200 -0.066 0.000 2.106 165 E HA -0.141 3.904 4.350 -0.507 0.000 0.192 165 E C 2.030 178.615 176.600 -0.025 0.000 0.984 165 E CA 0.898 57.251 56.400 -0.079 0.000 0.806 165 E CB -0.150 29.447 29.700 -0.172 0.000 0.750 165 E HN 0.273 nan 8.360 nan 0.000 0.458 166 A N 1.507 124.340 122.820 0.022 0.000 1.902 166 A HA -0.131 3.884 4.320 -0.507 0.000 0.217 166 A C 2.398 180.138 177.584 0.261 0.000 1.181 166 A CA 1.714 53.887 52.037 0.227 0.000 0.623 166 A CB -0.695 18.474 19.000 0.281 0.000 0.818 166 A HN 0.297 nan 8.150 nan 0.000 0.443 167 A N -0.753 122.167 122.820 0.167 0.000 1.902 167 A HA -0.159 3.857 4.320 -0.507 0.000 0.217 167 A C 2.025 179.653 177.584 0.073 0.000 1.181 167 A CA 1.736 53.851 52.037 0.130 0.000 0.623 167 A CB -0.448 18.614 19.000 0.103 0.000 0.818 167 A HN 0.449 nan 8.150 nan 0.000 0.443 168 E N -1.022 119.209 120.200 0.052 0.000 2.077 168 E HA -0.166 3.879 4.350 -0.507 0.000 0.193 168 E C 1.757 178.354 176.600 -0.005 0.000 0.989 168 E CA 1.011 57.422 56.400 0.018 0.000 0.800 168 E CB -0.409 29.299 29.700 0.014 0.000 0.746 168 E HN 0.628 nan 8.360 nan 0.000 0.452 169 F N 1.192 121.030 119.950 -0.186 0.000 2.102 169 F HA -0.145 4.078 4.527 -0.508 0.000 0.298 169 F C 2.352 177.943 175.800 -0.350 0.000 1.105 169 F CA 1.144 58.949 58.000 -0.326 0.000 1.239 169 F CB -0.259 38.339 39.000 -0.670 0.000 0.991 169 F HN -0.030 nan 8.300 nan 0.000 0.474 170 I N -0.691 119.716 120.570 -0.272 0.000 2.676 170 I HA -0.198 3.668 4.170 -0.507 0.000 0.259 170 I C 1.916 177.839 176.117 -0.324 0.000 1.194 170 I CA 0.686 61.619 61.300 -0.611 0.000 1.473 170 I CB -0.059 37.773 38.000 -0.279 0.000 1.096 170 I HN 0.262 nan 8.210 nan 0.000 0.443 171 L N 0.647 121.777 121.223 -0.156 0.000 2.102 171 L HA -0.029 4.006 4.340 -0.507 0.000 0.202 171 L C 1.727 178.555 176.870 -0.070 0.000 1.076 171 L CA 1.814 56.612 54.840 -0.070 0.000 0.761 171 L CB -0.237 41.804 42.059 -0.030 0.000 0.921 171 L HN 0.038 nan 8.230 nan 0.000 0.444 172 K N -1.385 118.943 120.400 -0.120 0.000 2.517 172 K HA 0.344 4.360 4.320 -0.507 0.000 0.210 172 K C 0.583 177.051 176.600 -0.220 0.000 1.166 172 K CA 0.272 56.482 56.287 -0.128 0.000 1.030 172 K CB 0.901 33.352 32.500 -0.082 0.000 0.974 172 K HN 0.287 nan 8.250 nan 0.000 0.585 173 G N 0.515 109.079 108.800 -0.393 0.000 2.528 173 G HA2 0.473 4.129 3.960 -0.507 0.000 0.289 173 G HA3 0.473 4.129 3.960 -0.507 0.000 0.289 173 G C 0.685 175.048 174.900 -0.896 0.000 1.192 173 G CA 0.119 44.826 45.100 -0.654 0.000 0.921 173 G HN 0.175 nan 8.290 nan 0.000 0.512 174 G N 0.735 109.151 108.800 -0.640 0.000 2.660 174 G HA2 -0.361 3.294 3.960 -0.507 0.000 0.338 174 G HA3 -0.361 3.294 3.960 -0.507 0.000 0.338 174 G C 1.315 175.955 174.900 -0.434 0.000 1.336 174 G CA 1.086 45.954 45.100 -0.386 0.000 0.990 174 G HN 1.099 nan 8.290 nan 0.000 0.537 175 E N 0.791 120.674 120.200 -0.528 0.000 2.347 175 E HA -0.009 4.037 4.350 -0.507 0.000 0.196 175 E C 2.278 178.189 176.600 -1.148 0.000 1.008 175 E CA 1.665 57.644 56.400 -0.701 0.000 0.852 175 E CB -0.331 29.015 29.700 -0.590 0.000 0.783 175 E HN 0.612 nan 8.360 nan 0.000 0.505 176 F N 1.785 121.302 119.950 -0.721 0.000 2.502 176 F HA 0.138 4.361 4.527 -0.506 0.000 0.298 176 F C 2.605 178.061 175.800 -0.574 0.000 1.111 176 F CA 0.663 58.272 58.000 -0.652 0.000 1.445 176 F CB -0.312 38.486 39.000 -0.338 0.000 1.081 176 F HN 0.092 nan 8.300 nan 0.000 0.558 177 A N 0.273 122.860 122.820 -0.388 0.000 2.019 177 A HA -0.053 3.963 4.320 -0.507 0.000 0.219 177 A C 2.342 179.759 177.584 -0.277 0.000 1.164 177 A CA 1.578 53.455 52.037 -0.266 0.000 0.644 177 A CB -0.945 17.913 19.000 -0.236 0.000 0.805 177 A HN 0.301 nan 8.150 nan 0.000 0.449 178 A N -1.189 121.345 122.820 -0.476 0.000 2.123 178 A HA 0.371 4.387 4.320 -0.507 0.000 0.214 178 A C 0.179 177.652 177.584 -0.184 0.000 1.152 178 A CA -0.068 51.755 52.037 -0.357 0.000 0.728 178 A CB -0.301 18.459 19.000 -0.399 0.000 0.814 178 A HN 0.306 nan 8.150 nan 0.000 0.464 179 F N 1.897 121.848 119.950 0.002 0.000 2.445 179 F HA 0.351 4.573 4.527 -0.507 0.000 0.359 179 F C 1.340 177.194 175.800 0.090 0.000 1.101 179 F CA -0.839 57.197 58.000 0.060 0.000 1.177 179 F CB 0.010 39.051 39.000 0.068 0.000 1.110 179 F HN 0.086 nan 8.300 nan 0.000 0.522 180 T N 0.028 114.780 114.554 0.329 0.000 2.828 180 T HA 0.157 4.203 4.350 -0.507 0.000 0.290 180 T C 0.205 175.120 174.700 0.357 0.000 1.019 180 T CA -0.330 61.898 62.100 0.213 0.000 1.031 180 T CB 0.357 69.287 68.868 0.104 0.000 1.001 180 T HN 0.742 nan 8.240 nan 0.000 0.531 181 H N -2.035 117.152 119.070 0.196 0.000 2.826 181 H HA -0.092 4.160 4.556 -0.507 0.000 0.306 181 H C -2.556 172.879 175.328 0.179 0.000 1.235 181 H CA 0.309 56.462 56.048 0.176 0.000 1.150 181 H CB -2.381 27.502 29.762 0.202 0.000 1.409 181 H HN 0.546 nan 8.280 nan 0.000 0.420 182 P HA 0.069 nan 4.420 nan 0.000 0.268 182 P C 0.894 178.266 177.300 0.118 0.000 1.205 182 P CA -0.039 63.145 63.100 0.140 0.000 0.771 182 P CB 1.333 33.083 31.700 0.083 0.000 0.858 183 V N 0.708 120.685 119.914 0.104 0.000 3.134 183 V HA 0.244 4.060 4.120 -0.507 0.000 0.222 183 V C 0.723 176.855 176.094 0.063 0.000 1.247 183 V CA 0.998 63.352 62.300 0.089 0.000 1.281 183 V CB 0.520 32.408 31.823 0.108 0.000 1.169 183 V HN 0.617 nan 8.190 nan 0.000 0.512 184 T N -0.899 113.691 114.554 0.059 0.000 2.853 184 T HA 0.767 4.813 4.350 -0.507 0.000 0.311 184 T C -1.821 172.908 174.700 0.049 0.000 1.307 184 T CA 0.288 62.419 62.100 0.052 0.000 1.019 184 T CB 1.791 70.694 68.868 0.057 0.000 1.264 184 T HN 0.622 nan 8.240 nan 0.000 0.497 185 A N 1.291 124.145 122.820 0.056 0.000 2.566 185 A HA 1.053 5.069 4.320 -0.507 0.000 0.292 185 A C -0.910 176.738 177.584 0.107 0.000 1.112 185 A CA -0.224 51.855 52.037 0.070 0.000 0.707 185 A CB 1.516 20.538 19.000 0.036 0.000 1.302 185 A HN 1.645 nan 8.150 nan 0.000 0.409 186 A N -0.685 122.228 122.820 0.154 0.000 2.609 186 A HA 1.054 5.069 4.320 -0.507 0.000 0.291 186 A C -0.539 177.154 177.584 0.181 0.000 1.096 186 A CA -0.022 52.105 52.037 0.151 0.000 0.684 186 A CB 1.188 20.274 19.000 0.143 0.000 1.282 186 A HN 2.720 nan 8.150 nan 0.000 0.412 187 A N -0.729 122.195 122.820 0.173 0.000 2.601 187 A HA 0.955 4.971 4.320 -0.507 0.000 0.291 187 A C -0.712 177.011 177.584 0.233 0.000 1.075 187 A CA 0.060 52.230 52.037 0.221 0.000 0.671 187 A CB 0.880 20.040 19.000 0.267 0.000 1.277 187 A HN 2.593 nan 8.150 nan 0.000 0.417 188 A N 0.267 123.263 122.820 0.294 0.000 2.356 188 A HA 0.841 4.856 4.320 -0.507 0.000 0.310 188 A C -1.392 176.598 177.584 0.676 0.000 1.075 188 A CA -0.345 51.919 52.037 0.378 0.000 0.746 188 A CB 0.810 19.887 19.000 0.128 0.000 1.221 188 A HN 1.637 nan 8.150 nan 0.000 0.443 189 F N 2.309 122.574 119.950 0.524 0.000 2.565 189 F HA 0.607 4.829 4.527 -0.509 0.000 0.313 189 F C -0.553 175.266 175.800 0.032 0.000 1.091 189 F CA -0.536 57.679 58.000 0.357 0.000 0.915 189 F CB 2.105 41.222 39.000 0.194 0.000 1.208 189 F HN 0.536 nan 8.300 nan 0.000 0.453 190 N N 3.544 121.749 118.700 -0.825 0.000 2.531 190 N HA 0.179 4.615 4.740 -0.507 0.000 0.268 190 N C -0.587 174.589 175.510 -0.557 0.000 1.023 190 N CA -0.507 52.023 53.050 -0.867 0.000 0.896 190 N CB 1.123 38.521 38.487 -1.814 0.000 1.233 190 N HN 0.686 nan 8.380 nan 0.000 0.512 191 D N 1.999 122.332 120.400 -0.111 0.000 2.328 191 D HA 0.223 4.559 4.640 -0.507 0.000 0.226 191 D C 1.189 177.446 176.300 -0.071 0.000 1.066 191 D CA 0.471 54.495 54.000 0.040 0.000 0.861 191 D CB 0.028 40.941 40.800 0.189 0.000 0.912 191 D HN 0.697 nan 8.370 nan 0.000 0.521 192 G N 0.136 108.830 108.800 -0.176 0.000 2.284 192 G HA2 -0.241 3.414 3.960 -0.507 0.000 0.201 192 G HA3 -0.241 3.414 3.960 -0.507 0.000 0.201 192 G C 0.666 175.493 174.900 -0.121 0.000 0.998 192 G CA -0.115 44.898 45.100 -0.145 0.000 0.651 192 G HN 0.373 nan 8.290 nan 0.000 0.489 193 E N 0.554 120.692 120.200 -0.103 0.000 2.499 193 E HA 0.478 4.524 4.350 -0.507 0.000 0.199 193 E C 0.845 177.401 176.600 -0.073 0.000 1.016 193 E CA 0.294 56.654 56.400 -0.067 0.000 0.933 193 E CB 1.002 30.686 29.700 -0.028 0.000 1.050 193 E HN 1.352 nan 8.360 nan 0.000 0.462 194 G N 0.922 109.629 108.800 -0.156 0.000 2.406 194 G HA2 -0.133 3.523 3.960 -0.507 0.000 0.680 194 G HA3 -0.133 3.523 3.960 -0.507 0.000 0.680 194 G C -1.587 173.218 174.900 -0.159 0.000 1.338 194 G CA -1.225 43.798 45.100 -0.129 0.000 0.941 194 G HN 0.121 nan 8.290 nan 0.000 0.633 195 W N 1.388 122.706 121.300 0.029 0.000 2.304 195 W HA 0.561 4.919 4.660 -0.503 0.000 0.313 195 W C 0.413 176.970 176.519 0.065 0.000 1.323 195 W CA -0.372 56.998 57.345 0.042 0.000 1.223 195 W CB 1.014 30.487 29.460 0.021 0.000 1.237 195 W HN 0.452 nan 8.180 nan 0.000 0.535 196 N N 3.617 122.526 118.700 0.347 0.000 2.319 196 N HA 0.562 4.998 4.740 -0.507 0.000 0.305 196 N C -0.991 174.679 175.510 0.266 0.000 1.103 196 N CA -0.718 52.480 53.050 0.246 0.000 0.815 196 N CB 1.845 40.444 38.487 0.187 0.000 1.288 196 N HN 0.202 nan 8.380 nan 0.000 0.493 197 L N 0.743 122.075 121.223 0.181 0.000 2.322 197 L HA 0.942 4.978 4.340 -0.507 0.000 0.269 197 L C 0.037 176.979 176.870 0.119 0.000 1.012 197 L CA -0.860 54.071 54.840 0.152 0.000 0.815 197 L CB 1.689 43.810 42.059 0.104 0.000 1.295 197 L HN 0.554 nan 8.230 nan 0.000 0.438 198 A N 0.341 123.229 122.820 0.113 0.000 2.608 198 A HA 0.780 4.796 4.320 -0.507 0.000 0.292 198 A C -0.803 176.830 177.584 0.083 0.000 1.066 198 A CA -0.347 51.742 52.037 0.087 0.000 0.676 198 A CB 1.974 21.023 19.000 0.082 0.000 1.277 198 A HN 0.679 nan 8.150 nan 0.000 0.413 199 T N -0.526 114.067 114.554 0.064 0.000 2.906 199 T HA 0.909 4.955 4.350 -0.507 0.000 0.295 199 T C -0.934 173.796 174.700 0.050 0.000 1.075 199 T CA -0.895 61.243 62.100 0.062 0.000 1.005 199 T CB 1.740 70.639 68.868 0.051 0.000 1.136 199 T HN 0.727 nan 8.240 nan 0.000 0.498 200 R N 1.312 121.841 120.500 0.049 0.000 2.651 200 R HA 0.561 4.597 4.340 -0.507 0.000 0.278 200 R C -0.996 175.324 176.300 0.033 0.000 1.010 200 R CA -0.671 55.450 56.100 0.035 0.000 0.896 200 R CB 2.219 32.538 30.300 0.031 0.000 1.211 200 R HN 0.766 nan 8.270 nan 0.000 0.456 201 E N 1.851 122.066 120.200 0.026 0.000 2.281 201 E HA 0.427 4.472 4.350 -0.507 0.000 0.262 201 E C 0.535 177.147 176.600 0.019 0.000 0.933 201 E CA -1.025 55.390 56.400 0.026 0.000 0.809 201 E CB 1.379 31.094 29.700 0.026 0.000 1.242 201 E HN 0.238 nan 8.360 nan 0.000 0.418 202 M N 0.000 119.613 119.600 0.021 0.000 2.572 202 M HA 0.000 4.176 4.480 -0.507 0.000 0.227 202 M CA 0.000 55.309 55.300 0.014 0.000 0.988 202 M CB 0.000 32.611 32.600 0.019 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411