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 1e5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLASLADFPI GVAVAASGGN ADIFTSSARQ NIVRAEFNQI TAENIMKMSY DATA SEQUENCE MYSGSNFSFT NSDRLVSWAA QNGQTVHGHA LVWHPSYQLP NWASDSNANF DATA SEQUENCE RQDFARHIDT VAAHFAGQVK SWDVVNEALF DSADDPDGRG SANGYRQSVF DATA SEQUENCE YRQFGGPEYI DEAFRRARAA DPTAELYYND FNTEENGAKT TALVNLVQRL DATA SEQUENCE LNNGVPIDGV GFQMHVMNDY PSIANIRQAM QKIVALSPTL KIKITCLDVR DATA SEQUENCE LNNPYDGNSS NDYTNRNDcA VScAGLDRQK ARYKEIVQAY LEVVPPGRRG DATA SEQUENCE GITVWGIADP DSWLYTHQNL PDWPLLFNDN LQPKPAYQGV VEALSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.841 174.900 -0.098 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 2 L N 1.018 122.134 121.223 -0.177 0.000 2.013 2 L HA -0.000 4.340 4.340 0.000 0.000 0.212 2 L C 3.457 180.196 176.870 -0.219 0.000 1.073 2 L CA 3.057 57.740 54.840 -0.261 0.000 0.753 2 L CB -1.269 40.568 42.059 -0.370 0.000 0.890 2 L HN 0.839 nan 8.230 nan 0.000 0.432 3 A N -1.691 121.004 122.820 -0.208 0.000 2.024 3 A HA -0.194 4.126 4.320 0.000 0.000 0.220 3 A C 2.394 179.889 177.584 -0.148 0.000 1.164 3 A CA 1.900 53.843 52.037 -0.157 0.000 0.643 3 A CB -0.642 18.301 19.000 -0.096 0.000 0.806 3 A HN 0.471 nan 8.150 nan 0.000 0.451 4 S N -0.533 115.093 115.700 -0.124 0.000 2.522 4 S HA 0.101 4.572 4.470 0.000 0.000 0.227 4 S C 1.277 175.810 174.600 -0.110 0.000 0.986 4 S CA 0.726 58.866 58.200 -0.099 0.000 0.929 4 S CB -0.207 62.950 63.200 -0.072 0.000 0.769 4 S HN 0.558 nan 8.310 nan 0.000 0.529 5 L N 0.355 121.493 121.223 -0.141 0.000 2.607 5 L HA 0.403 4.743 4.340 0.000 0.000 0.228 5 L C 0.710 177.472 176.870 -0.180 0.000 1.123 5 L CA -0.186 54.574 54.840 -0.134 0.000 0.890 5 L CB -0.125 41.858 42.059 -0.127 0.000 1.103 5 L HN 0.174 nan 8.230 nan 0.000 0.468 6 A N -0.027 122.622 122.820 -0.286 0.000 2.469 6 A HA 0.513 4.833 4.320 0.000 0.000 0.299 6 A C -0.580 176.750 177.584 -0.425 0.000 1.098 6 A CA -0.478 51.258 52.037 -0.502 0.000 0.737 6 A CB 1.048 19.394 19.000 -1.090 0.000 1.312 6 A HN 0.168 nan 8.150 nan 0.000 0.414 7 D N -0.602 119.586 120.400 -0.352 0.000 2.402 7 D HA 0.250 4.890 4.640 0.000 0.000 0.216 7 D C -0.220 176.106 176.300 0.043 0.000 1.128 7 D CA 0.083 54.030 54.000 -0.088 0.000 0.833 7 D CB -0.437 40.387 40.800 0.039 0.000 0.971 7 D HN 0.336 nan 8.370 nan 0.000 0.503 8 F N -1.653 118.334 119.950 0.062 0.000 2.611 8 F HA 0.762 5.289 4.527 0.000 0.000 0.324 8 F C -2.879 172.957 175.800 0.061 0.000 1.061 8 F CA -3.255 54.791 58.000 0.077 0.000 0.954 8 F CB -0.024 39.048 39.000 0.120 0.000 1.301 8 F HN -0.423 nan 8.300 nan 0.000 0.482 9 P HA 0.110 nan 4.420 nan 0.000 0.264 9 P C -0.720 176.677 177.300 0.161 0.000 1.183 9 P CA 0.167 63.355 63.100 0.146 0.000 0.763 9 P CB 0.379 32.156 31.700 0.128 0.000 0.807 10 I N 3.066 123.698 120.570 0.102 0.000 2.437 10 I HA 0.396 4.566 4.170 0.000 0.000 0.279 10 I C 0.800 177.111 176.117 0.324 0.000 1.028 10 I CA -0.008 61.392 61.300 0.166 0.000 1.142 10 I CB 0.860 38.892 38.000 0.055 0.000 1.266 10 I HN 0.398 nan 8.210 nan 0.000 0.461 11 G N 4.342 113.279 108.800 0.228 0.000 2.735 11 G HA2 0.737 4.697 3.960 0.000 0.000 0.301 11 G HA3 0.737 4.697 3.960 0.000 0.000 0.301 11 G C -1.359 173.395 174.900 -0.244 0.000 1.279 11 G CA -0.645 44.500 45.100 0.075 0.000 1.019 11 G HN 0.326 nan 8.290 nan 0.000 0.497 12 V N -1.172 118.452 119.914 -0.483 0.000 3.120 12 V HA 0.769 4.889 4.120 0.000 0.000 0.303 12 V C -0.454 175.376 176.094 -0.440 0.000 1.238 12 V CA -0.344 61.578 62.300 -0.630 0.000 1.008 12 V CB 1.814 32.894 31.823 -1.238 0.000 1.064 12 V HN 1.506 nan 8.190 nan 0.000 0.434 13 A N 4.245 126.774 122.820 -0.484 0.000 2.327 13 A HA 0.792 5.112 4.320 0.000 0.000 0.283 13 A C -0.329 176.918 177.584 -0.563 0.000 1.127 13 A CA 0.142 51.778 52.037 -0.668 0.000 0.810 13 A CB 1.092 19.265 19.000 -1.378 0.000 1.066 13 A HN 1.975 nan 8.150 nan 0.000 0.492 14 V N -0.146 119.470 119.914 -0.498 0.000 2.604 14 V HA 0.870 4.990 4.120 0.000 0.000 0.305 14 V C 0.213 176.057 176.094 -0.416 0.000 1.043 14 V CA -0.426 61.605 62.300 -0.449 0.000 0.888 14 V CB 0.968 32.507 31.823 -0.474 0.000 0.995 14 V HN 1.536 nan 8.190 nan 0.000 0.429 15 A N 3.428 126.026 122.820 -0.371 0.000 2.340 15 A HA 0.895 5.215 4.320 0.000 0.000 0.268 15 A C 0.700 178.099 177.584 -0.309 0.000 1.100 15 A CA -0.046 51.819 52.037 -0.287 0.000 0.803 15 A CB 1.237 20.105 19.000 -0.221 0.000 1.043 15 A HN 2.481 nan 8.150 nan 0.000 0.488 16 A N 1.087 123.785 122.820 -0.203 0.000 2.758 16 A HA 0.506 4.826 4.320 0.000 0.000 0.223 16 A C 0.283 177.880 177.584 0.021 0.000 0.877 16 A CA 0.178 52.130 52.037 -0.143 0.000 1.152 16 A CB -0.208 18.699 19.000 -0.154 0.000 1.239 16 A HN 0.745 nan 8.150 nan 0.000 0.470 17 S N 0.520 116.223 115.700 0.004 0.000 2.711 17 S HA 0.537 5.007 4.470 0.000 0.000 0.247 17 S C 0.714 175.343 174.600 0.047 0.000 1.079 17 S CA 0.288 58.524 58.200 0.060 0.000 1.050 17 S CB 0.217 63.464 63.200 0.078 0.000 0.885 17 S HN 2.072 nan 8.310 nan 0.000 0.498 18 G N 0.611 109.433 108.800 0.037 0.000 2.796 18 G HA2 0.381 4.341 3.960 0.000 0.000 0.571 18 G HA3 0.381 4.341 3.960 0.000 0.000 0.571 18 G C 0.120 175.019 174.900 -0.002 0.000 1.370 18 G CA -0.544 44.571 45.100 0.026 0.000 0.856 18 G HN 1.491 nan 8.290 nan 0.000 0.538 19 G N -1.225 107.572 108.800 -0.006 0.000 2.685 19 G HA2 0.054 4.014 3.960 0.000 0.000 0.387 19 G HA3 0.054 4.014 3.960 0.000 0.000 0.387 19 G C 0.685 175.563 174.900 -0.038 0.000 1.324 19 G CA 0.623 45.711 45.100 -0.021 0.000 0.878 19 G HN 1.564 nan 8.290 nan 0.000 0.527 20 N N 0.147 118.817 118.700 -0.049 0.000 2.331 20 N HA -0.015 4.725 4.740 0.000 0.000 0.180 20 N C 2.367 177.825 175.510 -0.087 0.000 1.019 20 N CA 1.502 54.515 53.050 -0.062 0.000 0.881 20 N CB -0.099 38.350 38.487 -0.064 0.000 0.972 20 N HN 0.969 nan 8.380 nan 0.000 0.435 21 A N 0.718 123.476 122.820 -0.103 0.000 2.208 21 A HA -0.052 4.268 4.320 0.000 0.000 0.209 21 A C 0.760 178.240 177.584 -0.173 0.000 1.161 21 A CA -0.139 51.814 52.037 -0.139 0.000 0.782 21 A CB -0.125 18.788 19.000 -0.145 0.000 0.816 21 A HN 0.103 nan 8.150 nan 0.000 0.477 22 D N 0.360 120.675 120.400 -0.141 0.000 2.520 22 D HA -0.045 4.595 4.640 0.000 0.000 0.243 22 D C 0.962 177.109 176.300 -0.254 0.000 1.160 22 D CA 0.039 53.940 54.000 -0.166 0.000 0.877 22 D CB 0.417 41.181 40.800 -0.060 0.000 1.150 22 D HN 0.185 nan 8.370 nan 0.000 0.494 23 I N 4.769 125.060 120.570 -0.466 0.000 2.361 23 I HA -0.211 3.959 4.170 0.000 0.000 0.251 23 I C 1.445 177.179 176.117 -0.638 0.000 1.133 23 I CA 1.198 62.098 61.300 -0.666 0.000 1.413 23 I CB -0.179 37.215 38.000 -1.011 0.000 1.073 23 I HN 0.367 nan 8.210 nan 0.000 0.424 24 F N -0.432 119.314 119.950 -0.340 0.000 2.558 24 F HA -0.006 4.521 4.527 0.000 0.000 0.298 24 F C 2.369 178.099 175.800 -0.118 0.000 1.119 24 F CA 0.992 58.849 58.000 -0.238 0.000 1.451 24 F CB -1.119 37.787 39.000 -0.157 0.000 1.091 24 F HN -0.023 nan 8.300 nan 0.000 0.563 25 T N -2.326 112.255 114.554 0.044 0.000 3.023 25 T HA 0.028 4.378 4.350 0.000 0.000 0.249 25 T C 0.847 175.540 174.700 -0.013 0.000 1.050 25 T CA 0.378 62.494 62.100 0.026 0.000 1.088 25 T CB 0.034 68.914 68.868 0.019 0.000 0.946 25 T HN 0.014 nan 8.240 nan 0.000 0.480 26 S N 1.835 117.499 115.700 -0.060 0.000 2.415 26 S HA 0.275 4.745 4.470 0.000 0.000 0.313 26 S C 1.497 176.069 174.600 -0.046 0.000 1.067 26 S CA -0.451 57.712 58.200 -0.061 0.000 1.099 26 S CB 0.505 63.648 63.200 -0.095 0.000 0.991 26 S HN 0.403 nan 8.310 nan 0.000 0.491 27 S N 4.824 120.518 115.700 -0.010 0.000 2.402 27 S HA -0.052 4.418 4.470 0.000 0.000 0.229 27 S C 2.068 176.665 174.600 -0.005 0.000 1.021 27 S CA 0.719 58.929 58.200 0.017 0.000 0.974 27 S CB -0.597 62.619 63.200 0.028 0.000 0.800 27 S HN 0.858 nan 8.310 nan 0.000 0.484 28 A N 2.277 125.077 122.820 -0.033 0.000 1.933 28 A HA -0.028 4.292 4.320 0.000 0.000 0.218 28 A C 2.388 179.922 177.584 -0.084 0.000 1.175 28 A CA 1.362 53.364 52.037 -0.057 0.000 0.628 28 A CB -0.567 18.393 19.000 -0.066 0.000 0.814 28 A HN 0.540 nan 8.150 nan 0.000 0.444 29 R N -0.722 119.723 120.500 -0.093 0.000 2.075 29 R HA -0.104 4.236 4.340 0.000 0.000 0.232 29 R C 2.487 178.747 176.300 -0.066 0.000 1.126 29 R CA 1.551 57.578 56.100 -0.122 0.000 0.963 29 R CB -0.297 29.906 30.300 -0.162 0.000 0.858 29 R HN 0.680 nan 8.270 nan 0.000 0.435 30 Q N 0.147 119.940 119.800 -0.010 0.000 2.135 30 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 30 Q C 1.608 177.695 176.000 0.146 0.000 0.981 30 Q CA 1.215 57.113 55.803 0.158 0.000 0.856 30 Q CB -0.107 28.783 28.738 0.255 0.000 0.902 30 Q HN 0.335 nan 8.270 nan 0.000 0.425 31 N N 0.594 119.324 118.700 0.051 0.000 2.244 31 N HA -0.077 4.663 4.740 0.000 0.000 0.183 31 N C 1.722 177.225 175.510 -0.011 0.000 1.016 31 N CA 0.928 53.988 53.050 0.018 0.000 0.866 31 N CB -0.079 38.399 38.487 -0.015 0.000 0.980 31 N HN 0.264 nan 8.380 nan 0.000 0.430 32 I N 0.263 120.797 120.570 -0.060 0.000 2.252 32 I HA -0.181 3.989 4.170 0.000 0.000 0.245 32 I C 1.971 178.140 176.117 0.087 0.000 1.102 32 I CA 0.597 61.830 61.300 -0.111 0.000 1.385 32 I CB -0.086 37.716 38.000 -0.330 0.000 1.064 32 I HN -0.108 nan 8.210 nan 0.000 0.414 33 V N 0.704 120.721 119.914 0.170 0.000 2.295 33 V HA -0.288 3.832 4.120 0.000 0.000 0.246 33 V C 2.533 178.778 176.094 0.253 0.000 1.049 33 V CA 1.839 64.339 62.300 0.334 0.000 1.024 33 V CB -0.768 31.235 31.823 0.300 0.000 0.648 33 V HN 0.364 nan 8.190 nan 0.000 0.447 34 R N -0.330 120.262 120.500 0.154 0.000 2.120 34 R HA -0.088 4.252 4.340 0.000 0.000 0.234 34 R C 2.225 178.541 176.300 0.027 0.000 1.123 34 R CA 1.440 57.578 56.100 0.063 0.000 0.975 34 R CB -0.340 29.977 30.300 0.028 0.000 0.866 34 R HN 0.559 nan 8.270 nan 0.000 0.446 35 A N 0.186 123.017 122.820 0.018 0.000 2.044 35 A HA -0.008 4.312 4.320 0.000 0.000 0.213 35 A C 1.487 179.037 177.584 -0.056 0.000 1.169 35 A CA 0.660 52.687 52.037 -0.017 0.000 0.724 35 A CB 0.294 19.281 19.000 -0.022 0.000 0.840 35 A HN 0.115 nan 8.150 nan 0.000 0.463 36 E N -1.637 118.494 120.200 -0.115 0.000 2.421 36 E HA 0.241 4.591 4.350 0.000 0.000 0.209 36 E C -0.617 175.600 176.600 -0.637 0.000 0.871 36 E CA 0.178 56.342 56.400 -0.393 0.000 1.064 36 E CB 0.252 29.621 29.700 -0.552 0.000 1.075 36 E HN 0.526 nan 8.360 nan 0.000 0.513 37 F N 1.662 121.643 119.950 0.051 0.000 2.557 37 F HA 0.279 4.807 4.527 0.000 0.000 0.336 37 F C 1.071 176.878 175.800 0.011 0.000 1.058 37 F CA -0.950 57.069 58.000 0.031 0.000 0.988 37 F CB 0.739 39.765 39.000 0.042 0.000 1.275 37 F HN -0.172 nan 8.300 nan 0.000 0.488 38 N N -0.576 118.248 118.700 0.208 0.000 2.167 38 N HA 0.146 4.887 4.740 0.000 0.000 0.234 38 N C -0.919 174.647 175.510 0.094 0.000 1.312 38 N CA -0.289 52.822 53.050 0.102 0.000 0.861 38 N CB 0.678 39.189 38.487 0.041 0.000 1.217 38 N HN 0.705 nan 8.380 nan 0.000 0.504 39 Q N 0.505 120.379 119.800 0.124 0.000 2.391 39 Q HA 0.564 4.904 4.340 0.000 0.000 0.279 39 Q C -1.840 174.177 176.000 0.028 0.000 1.028 39 Q CA -0.948 54.894 55.803 0.066 0.000 0.836 39 Q CB 2.266 31.032 28.738 0.048 0.000 1.414 39 Q HN 0.339 nan 8.270 nan 0.000 0.397 40 I N -1.423 119.145 120.570 -0.004 0.000 2.865 40 I HA 0.724 4.894 4.170 0.000 0.000 0.302 40 I C -1.083 174.982 176.117 -0.086 0.000 1.140 40 I CA -0.605 60.651 61.300 -0.073 0.000 1.021 40 I CB 2.768 40.740 38.000 -0.047 0.000 1.233 40 I HN 0.383 nan 8.210 nan 0.000 0.427 41 T N 3.565 118.035 114.554 -0.140 0.000 2.824 41 T HA 0.684 5.034 4.350 0.000 0.000 0.282 41 T C -0.158 174.414 174.700 -0.212 0.000 0.993 41 T CA -0.496 61.541 62.100 -0.105 0.000 0.967 41 T CB 1.636 70.520 68.868 0.026 0.000 0.960 41 T HN 0.856 nan 8.240 nan 0.000 0.441 42 A N 2.131 124.848 122.820 -0.172 0.000 2.444 42 A HA 0.252 4.572 4.320 0.000 0.000 0.273 42 A C 1.419 178.886 177.584 -0.194 0.000 1.136 42 A CA -0.302 51.610 52.037 -0.208 0.000 0.799 42 A CB -0.071 18.829 19.000 -0.166 0.000 1.081 42 A HN 1.055 nan 8.150 nan 0.000 0.509 43 E N 2.293 122.279 120.200 -0.356 0.000 2.118 43 E HA -0.209 4.141 4.350 0.000 0.000 0.195 43 E C 0.717 177.283 176.600 -0.057 0.000 0.992 43 E CA 1.779 57.946 56.400 -0.387 0.000 0.804 43 E CB 0.092 29.466 29.700 -0.544 0.000 0.741 43 E HN 0.810 nan 8.360 nan 0.000 0.458 44 N N -0.707 117.911 118.700 -0.138 0.000 2.160 44 N HA 0.018 4.758 4.740 0.000 0.000 0.242 44 N C 1.623 176.787 175.510 -0.577 0.000 1.204 44 N CA 0.472 53.417 53.050 -0.175 0.000 0.813 44 N CB 0.273 38.704 38.487 -0.092 0.000 1.384 44 N HN 0.213 nan 8.380 nan 0.000 0.476 45 I N -1.302 118.948 120.570 -0.534 0.000 3.334 45 I HA 0.142 4.312 4.170 0.000 0.000 0.282 45 I C 1.114 177.037 176.117 -0.322 0.000 1.313 45 I CA 0.865 61.762 61.300 -0.671 0.000 1.396 45 I CB -0.203 37.668 38.000 -0.215 0.000 1.054 45 I HN -0.075 nan 8.210 nan 0.000 0.495 46 M N 0.527 120.002 119.600 -0.208 0.000 2.405 46 M HA 0.291 4.771 4.480 0.000 0.000 0.292 46 M C 0.226 176.578 176.300 0.086 0.000 1.111 46 M CA -0.057 55.238 55.300 -0.008 0.000 0.979 46 M CB 0.415 32.976 32.600 -0.065 0.000 1.426 46 M HN 0.125 nan 8.290 nan 0.000 0.509 47 K N 0.415 120.835 120.400 0.033 0.000 2.138 47 K HA 0.257 4.577 4.320 0.000 0.000 0.251 47 K C 1.094 177.904 176.600 0.350 0.000 1.015 47 K CA -0.260 56.134 56.287 0.178 0.000 0.917 47 K CB 1.025 33.651 32.500 0.210 0.000 1.021 47 K HN 0.125 nan 8.250 nan 0.000 0.485 48 M N 0.711 120.492 119.600 0.301 0.000 2.308 48 M HA -0.313 4.167 4.480 0.000 0.000 0.257 48 M C 2.226 178.730 176.300 0.341 0.000 1.070 48 M CA 2.539 58.019 55.300 0.299 0.000 1.080 48 M CB -0.762 31.867 32.600 0.048 0.000 1.274 48 M HN 0.770 nan 8.290 nan 0.000 0.434 49 S N -0.723 115.066 115.700 0.147 0.000 2.442 49 S HA -0.141 4.329 4.470 0.000 0.000 0.236 49 S C 1.532 176.227 174.600 0.158 0.000 1.007 49 S CA 0.913 59.146 58.200 0.055 0.000 0.965 49 S CB -0.905 62.184 63.200 -0.185 0.000 0.773 49 S HN 0.475 nan 8.310 nan 0.000 0.504 50 Y N 1.230 121.630 120.300 0.168 0.000 2.571 50 Y HA 0.245 4.795 4.550 0.000 0.000 0.294 50 Y C 2.142 178.132 175.900 0.150 0.000 1.141 50 Y CA 0.369 58.561 58.100 0.154 0.000 1.308 50 Y CB -0.423 38.126 38.460 0.149 0.000 1.002 50 Y HN 0.265 nan 8.280 nan 0.000 0.551 51 M N -1.053 118.753 119.600 0.343 0.000 2.618 51 M HA 0.062 4.542 4.480 0.000 0.000 0.240 51 M C -0.964 175.174 176.300 -0.270 0.000 1.123 51 M CA 0.573 55.909 55.300 0.059 0.000 1.060 51 M CB -0.923 31.792 32.600 0.192 0.000 1.535 51 M HN 0.068 nan 8.290 nan 0.000 0.507 52 Y N -1.320 118.948 120.300 -0.053 0.000 2.545 52 Y HA 0.433 4.983 4.550 0.000 0.000 0.348 52 Y C 0.182 176.010 175.900 -0.120 0.000 1.002 52 Y CA -1.360 56.651 58.100 -0.148 0.000 1.039 52 Y CB 1.626 39.981 38.460 -0.174 0.000 1.271 52 Y HN -0.141 nan 8.280 nan 0.000 0.467 53 S N 1.633 117.364 115.700 0.052 0.000 2.622 53 S HA 0.583 5.053 4.470 0.000 0.000 0.283 53 S C 0.440 175.046 174.600 0.009 0.000 1.197 53 S CA 0.280 58.487 58.200 0.011 0.000 1.146 53 S CB -0.470 62.727 63.200 -0.005 0.000 1.007 53 S HN 1.323 nan 8.310 nan 0.000 0.478 54 G N 4.099 112.892 108.800 -0.011 0.000 2.595 54 G HA2 -0.325 3.635 3.960 0.000 0.000 0.297 54 G HA3 -0.325 3.635 3.960 0.000 0.000 0.297 54 G C 0.819 175.699 174.900 -0.033 0.000 1.181 54 G CA 0.621 45.703 45.100 -0.031 0.000 0.963 54 G HN 1.700 nan 8.290 nan 0.000 0.541 55 S N 0.774 116.468 115.700 -0.009 0.000 2.603 55 S HA 0.368 4.838 4.470 0.000 0.000 0.232 55 S C 0.389 175.000 174.600 0.017 0.000 1.016 55 S CA 0.234 58.434 58.200 0.001 0.000 0.976 55 S CB 0.384 63.580 63.200 -0.007 0.000 0.921 55 S HN 0.657 nan 8.310 nan 0.000 0.516 56 N N 1.357 120.060 118.700 0.004 0.000 2.466 56 N HA 0.504 5.244 4.740 0.000 0.000 0.294 56 N C -1.119 174.294 175.510 -0.162 0.000 1.129 56 N CA -0.451 52.572 53.050 -0.046 0.000 0.931 56 N CB 0.640 39.129 38.487 0.004 0.000 1.193 56 N HN 0.109 nan 8.380 nan 0.000 0.500 57 F N 0.385 120.234 119.950 -0.167 0.000 2.418 57 F HA 0.186 4.713 4.527 0.000 0.000 0.341 57 F C 1.294 176.794 175.800 -0.500 0.000 1.120 57 F CA 0.151 57.834 58.000 -0.528 0.000 1.232 57 F CB 0.795 39.447 39.000 -0.580 0.000 1.175 57 F HN 0.173 nan 8.300 nan 0.000 0.569 58 S N 3.223 118.617 115.700 -0.509 0.000 2.776 58 S HA 0.440 4.910 4.470 0.000 0.000 0.284 58 S C -0.421 173.924 174.600 -0.425 0.000 1.160 58 S CA -0.533 57.476 58.200 -0.318 0.000 1.051 58 S CB -0.081 63.050 63.200 -0.115 0.000 1.037 58 S HN 0.448 nan 8.310 nan 0.000 0.485 59 F N 2.205 122.121 119.950 -0.058 0.000 2.653 59 F HA 0.207 4.734 4.527 0.000 0.000 0.304 59 F C 2.205 178.028 175.800 0.038 0.000 1.092 59 F CA -0.175 57.774 58.000 -0.084 0.000 1.279 59 F CB -0.072 38.600 39.000 -0.546 0.000 1.044 59 F HN 0.457 nan 8.300 nan 0.000 0.564 60 T N 0.314 114.969 114.554 0.169 0.000 2.607 60 T HA -0.270 4.080 4.350 0.000 0.000 0.267 60 T C 1.744 176.541 174.700 0.162 0.000 1.049 60 T CA 2.330 64.517 62.100 0.146 0.000 1.162 60 T CB -0.459 68.461 68.868 0.087 0.000 0.863 60 T HN 0.371 nan 8.240 nan 0.000 0.424 61 N N 1.050 119.850 118.700 0.166 0.000 2.106 61 N HA -0.095 4.645 4.740 0.000 0.000 0.188 61 N C 2.260 177.919 175.510 0.249 0.000 1.029 61 N CA 1.408 54.565 53.050 0.179 0.000 0.848 61 N CB -0.189 38.410 38.487 0.188 0.000 1.007 61 N HN 0.438 nan 8.380 nan 0.000 0.423 62 S N 0.686 116.573 115.700 0.311 0.000 2.402 62 S HA -0.111 4.359 4.470 0.000 0.000 0.229 62 S C 1.287 176.142 174.600 0.425 0.000 1.021 62 S CA 1.089 59.507 58.200 0.364 0.000 0.974 62 S CB -0.188 63.292 63.200 0.467 0.000 0.800 62 S HN 0.150 nan 8.310 nan 0.000 0.484 63 D N 1.753 122.404 120.400 0.419 0.000 2.144 63 D HA -0.076 4.564 4.640 0.000 0.000 0.199 63 D C 2.060 178.526 176.300 0.277 0.000 0.984 63 D CA 0.992 55.208 54.000 0.360 0.000 0.834 63 D CB -0.386 40.580 40.800 0.276 0.000 0.955 63 D HN 0.508 nan 8.370 nan 0.000 0.465 64 R N 0.213 120.852 120.500 0.233 0.000 2.081 64 R HA -0.138 4.202 4.340 0.000 0.000 0.235 64 R C 2.188 178.722 176.300 0.391 0.000 1.131 64 R CA 0.875 57.088 56.100 0.187 0.000 0.960 64 R CB -0.325 29.966 30.300 -0.015 0.000 0.856 64 R HN 0.131 nan 8.270 nan 0.000 0.436 65 L N 0.384 121.889 121.223 0.470 0.000 2.044 65 L HA -0.078 4.262 4.340 0.000 0.000 0.205 65 L C 2.126 179.203 176.870 0.345 0.000 1.075 65 L CA 1.362 56.473 54.840 0.452 0.000 0.747 65 L CB -0.336 41.862 42.059 0.231 0.000 0.903 65 L HN -0.014 nan 8.230 nan 0.000 0.435 66 V N -0.967 119.113 119.914 0.277 0.000 2.343 66 V HA -0.283 3.837 4.120 0.000 0.000 0.247 66 V C 2.790 179.011 176.094 0.213 0.000 1.051 66 V CA 1.861 64.291 62.300 0.216 0.000 1.036 66 V CB -0.688 31.294 31.823 0.265 0.000 0.654 66 V HN 0.668 nan 8.190 nan 0.000 0.451 67 S N -1.380 114.461 115.700 0.235 0.000 2.368 67 S HA -0.285 4.185 4.470 0.000 0.000 0.225 67 S C 1.718 176.435 174.600 0.194 0.000 1.030 67 S CA 1.926 60.233 58.200 0.179 0.000 0.999 67 S CB -0.549 62.750 63.200 0.164 0.000 0.844 67 S HN 0.722 nan 8.310 nan 0.000 0.459 68 W N 2.063 123.450 121.300 0.144 0.000 2.338 68 W HA -0.079 4.581 4.660 0.000 0.000 0.304 68 W C 2.400 178.960 176.519 0.069 0.000 1.212 68 W CA 1.782 59.213 57.345 0.143 0.000 1.264 68 W CB -0.722 28.900 29.460 0.270 0.000 1.142 68 W HN 0.393 nan 8.180 nan 0.000 0.512 69 A N 0.908 123.919 122.820 0.318 0.000 1.865 69 A HA -0.150 4.171 4.320 0.000 0.000 0.217 69 A C 2.118 179.638 177.584 -0.106 0.000 1.191 69 A CA 2.848 54.958 52.037 0.122 0.000 0.623 69 A CB -1.693 17.419 19.000 0.186 0.000 0.826 69 A HN 0.474 nan 8.150 nan 0.000 0.444 70 A N -0.883 121.916 122.820 -0.035 0.000 1.948 70 A HA -0.242 4.078 4.320 0.000 0.000 0.220 70 A C 2.056 179.565 177.584 -0.124 0.000 1.177 70 A CA 1.746 53.749 52.037 -0.057 0.000 0.636 70 A CB -0.567 18.428 19.000 -0.009 0.000 0.815 70 A HN 0.691 nan 8.150 nan 0.000 0.449 71 Q N -0.778 118.908 119.800 -0.191 0.000 2.451 71 Q HA 0.050 4.390 4.340 0.000 0.000 0.206 71 Q C 0.236 176.032 176.000 -0.339 0.000 0.947 71 Q CA 0.415 56.083 55.803 -0.225 0.000 0.937 71 Q CB 0.073 28.690 28.738 -0.200 0.000 1.025 71 Q HN 0.636 nan 8.270 nan 0.000 0.511 72 N N -0.255 118.153 118.700 -0.486 0.000 2.338 72 N HA 0.097 4.837 4.740 0.000 0.000 0.251 72 N C 0.034 175.369 175.510 -0.292 0.000 1.199 72 N CA 0.403 53.139 53.050 -0.522 0.000 0.879 72 N CB 1.597 39.438 38.487 -1.077 0.000 1.159 72 N HN 0.242 nan 8.380 nan 0.000 0.514 73 G N 1.688 110.377 108.800 -0.186 0.000 2.221 73 G HA2 -0.239 3.722 3.960 0.000 0.000 0.265 73 G HA3 -0.239 3.722 3.960 0.000 0.000 0.265 73 G C -0.246 174.622 174.900 -0.054 0.000 1.041 73 G CA 0.215 45.257 45.100 -0.097 0.000 0.807 73 G HN 0.272 nan 8.290 nan 0.000 0.502 74 Q N 0.245 120.013 119.800 -0.053 0.000 2.353 74 Q HA 0.592 4.932 4.340 0.000 0.000 0.268 74 Q C 0.562 176.569 176.000 0.013 0.000 1.045 74 Q CA -0.008 55.801 55.803 0.010 0.000 0.811 74 Q CB 1.945 30.719 28.738 0.060 0.000 1.305 74 Q HN 0.557 nan 8.270 nan 0.000 0.447 75 T N -2.104 112.464 114.554 0.023 0.000 2.810 75 T HA 0.693 5.043 4.350 0.000 0.000 0.277 75 T C 0.211 174.913 174.700 0.005 0.000 0.973 75 T CA -0.614 61.495 62.100 0.015 0.000 0.949 75 T CB 0.902 69.785 68.868 0.025 0.000 1.075 75 T HN 0.285 nan 8.240 nan 0.000 0.537 76 V N 1.152 121.048 119.914 -0.029 0.000 2.638 76 V HA 0.407 4.527 4.120 0.000 0.000 0.306 76 V C -1.072 174.937 176.094 -0.142 0.000 1.052 76 V CA -0.935 61.314 62.300 -0.085 0.000 0.885 76 V CB 1.452 33.198 31.823 -0.128 0.000 0.999 76 V HN 1.084 nan 8.190 nan 0.000 0.424 77 H N 2.555 121.479 119.070 -0.244 0.000 2.488 77 H HA 0.668 5.224 4.556 0.000 0.000 0.322 77 H C 0.323 175.401 175.328 -0.417 0.000 1.078 77 H CA 0.122 55.990 56.048 -0.300 0.000 1.260 77 H CB 1.625 31.262 29.762 -0.207 0.000 1.425 77 H HN 0.817 nan 8.280 nan 0.000 0.471 78 G N 3.234 111.349 108.800 -1.141 0.000 2.339 78 G HA2 0.278 4.238 3.960 0.000 0.000 0.287 78 G HA3 0.278 4.238 3.960 0.000 0.000 0.287 78 G C -1.164 173.419 174.900 -0.529 0.000 1.163 78 G CA -0.275 44.109 45.100 -1.195 0.000 0.872 78 G HN 0.800 nan 8.290 nan 0.000 0.464 79 H N 1.078 119.969 119.070 -0.299 0.000 2.991 79 H HA 0.663 5.219 4.556 0.000 0.000 0.304 79 H C -0.480 174.847 175.328 -0.002 0.000 1.040 79 H CA 0.006 55.987 56.048 -0.111 0.000 1.410 79 H CB 0.924 30.656 29.762 -0.050 0.000 1.529 79 H HN 0.746 nan 8.280 nan 0.000 0.509 80 A N 3.977 126.751 122.820 -0.076 0.000 2.606 80 A HA 0.370 4.690 4.320 0.000 0.000 0.293 80 A C -0.504 177.186 177.584 0.176 0.000 1.082 80 A CA -0.653 51.417 52.037 0.056 0.000 0.685 80 A CB 0.886 19.775 19.000 -0.185 0.000 1.284 80 A HN 0.518 nan 8.150 nan 0.000 0.408 81 L N 0.397 121.685 121.223 0.108 0.000 2.044 81 L HA 0.106 4.446 4.340 0.000 0.000 0.205 81 L C 0.541 177.464 176.870 0.089 0.000 1.075 81 L CA 1.826 56.654 54.840 -0.020 0.000 0.747 81 L CB -0.433 41.449 42.059 -0.296 0.000 0.903 81 L HN 0.509 nan 8.230 nan 0.000 0.435 82 V N -1.755 118.180 119.914 0.035 0.000 2.531 82 V HA 0.421 4.541 4.120 0.000 0.000 0.301 82 V C -1.347 174.865 176.094 0.197 0.000 1.034 82 V CA -0.791 61.498 62.300 -0.018 0.000 0.865 82 V CB 2.372 34.125 31.823 -0.116 0.000 0.995 82 V HN 0.299 nan 8.190 nan 0.000 0.424 83 W N 4.850 126.160 121.300 0.016 0.000 3.363 83 W HA 0.481 5.141 4.660 0.000 0.000 0.306 83 W C 0.788 177.482 176.519 0.292 0.000 1.253 83 W CA -0.857 56.571 57.345 0.138 0.000 1.195 83 W CB 1.354 30.799 29.460 -0.025 0.000 1.366 83 W HN 0.789 nan 8.180 nan 0.000 0.551 84 H N 1.113 120.179 119.070 -0.007 0.000 2.482 84 H HA 0.279 4.835 4.556 0.000 0.000 0.286 84 H C -1.510 173.600 175.328 -0.363 0.000 1.017 84 H CA 0.223 56.237 56.048 -0.057 0.000 1.322 84 H CB -1.700 28.091 29.762 0.048 0.000 1.426 84 H HN 0.074 nan 8.280 nan 0.000 0.546 85 P HA -0.073 nan 4.420 nan 0.000 0.257 85 P C 1.136 178.124 177.300 -0.520 0.000 1.162 85 P CA 1.070 63.657 63.100 -0.855 0.000 0.762 85 P CB 0.693 31.696 31.700 -1.162 0.000 0.753 86 S N 3.580 119.122 115.700 -0.262 0.000 2.387 86 S HA -0.301 4.170 4.470 0.000 0.000 0.230 86 S C 1.865 176.353 174.600 -0.187 0.000 1.035 86 S CA 1.630 59.711 58.200 -0.199 0.000 1.014 86 S CB -1.693 61.444 63.200 -0.104 0.000 0.836 86 S HN 0.601 nan 8.310 nan 0.000 0.466 87 Y N 3.397 123.591 120.300 -0.176 0.000 2.241 87 Y HA -0.103 4.448 4.550 0.000 0.000 0.286 87 Y C 1.980 177.814 175.900 -0.111 0.000 1.166 87 Y CA 1.260 59.288 58.100 -0.121 0.000 1.203 87 Y CB -0.997 37.419 38.460 -0.073 0.000 0.977 87 Y HN 0.533 nan 8.280 nan 0.000 0.529 88 Q N 0.086 119.332 119.800 -0.924 0.000 2.198 88 Q HA 0.282 4.622 4.340 0.000 0.000 0.209 88 Q C -0.634 175.138 176.000 -0.381 0.000 0.848 88 Q CA -0.218 55.203 55.803 -0.637 0.000 0.974 88 Q CB 0.015 28.346 28.738 -0.677 0.000 1.115 88 Q HN 0.321 nan 8.270 nan 0.000 0.494 89 L N 3.054 124.045 121.223 -0.388 0.000 2.360 89 L HA 0.417 4.757 4.340 0.000 0.000 0.276 89 L C -2.204 174.369 176.870 -0.495 0.000 1.121 89 L CA -2.025 52.575 54.840 -0.400 0.000 0.845 89 L CB 0.443 42.276 42.059 -0.376 0.000 1.143 89 L HN 0.122 nan 8.230 nan 0.000 0.452 90 P HA 0.135 nan 4.420 nan 0.000 0.270 90 P C 0.219 177.008 177.300 -0.852 0.000 1.223 90 P CA -0.201 62.346 63.100 -0.922 0.000 0.785 90 P CB 0.545 31.375 31.700 -1.450 0.000 0.923 91 N N 0.685 119.014 118.700 -0.619 0.000 2.364 91 N HA -0.122 4.618 4.740 0.000 0.000 0.183 91 N C 1.484 176.840 175.510 -0.256 0.000 1.022 91 N CA 0.943 53.776 53.050 -0.362 0.000 0.883 91 N CB -0.383 37.968 38.487 -0.227 0.000 0.965 91 N HN 0.667 nan 8.380 nan 0.000 0.438 92 W N 0.531 121.686 121.300 -0.242 0.000 2.584 92 W HA 0.282 4.942 4.660 0.000 0.000 0.264 92 W C 0.303 176.768 176.519 -0.090 0.000 1.264 92 W CA -0.087 57.165 57.345 -0.155 0.000 1.306 92 W CB -0.558 28.793 29.460 -0.182 0.000 1.110 92 W HN -0.100 nan 8.180 nan 0.000 0.606 93 A N 2.329 124.778 122.820 -0.619 0.000 3.030 93 A HA 0.309 4.629 4.320 0.000 0.000 0.273 93 A C 0.031 177.599 177.584 -0.026 0.000 1.841 93 A CA 0.690 52.482 52.037 -0.409 0.000 1.479 93 A CB -0.751 17.721 19.000 -0.881 0.000 1.048 93 A HN 0.164 nan 8.150 nan 0.000 0.612 94 S N -0.038 115.811 115.700 0.247 0.000 2.569 94 S HA 0.363 4.833 4.470 0.000 0.000 0.280 94 S C 0.227 174.871 174.600 0.074 0.000 1.111 94 S CA -0.636 57.618 58.200 0.090 0.000 0.887 94 S CB 1.222 64.446 63.200 0.040 0.000 1.095 94 S HN 0.509 nan 8.310 nan 0.000 0.476 95 D N 1.824 122.196 120.400 -0.047 0.000 2.348 95 D HA 0.022 4.663 4.640 0.000 0.000 0.216 95 D C 0.948 177.222 176.300 -0.043 0.000 0.970 95 D CA 0.765 54.707 54.000 -0.097 0.000 0.889 95 D CB 0.231 40.972 40.800 -0.098 0.000 0.912 95 D HN 0.436 nan 8.370 nan 0.000 0.524 96 S N 0.270 115.970 115.700 0.000 0.000 2.535 96 S HA -0.035 4.436 4.470 0.000 0.000 0.214 96 S C 0.754 175.382 174.600 0.048 0.000 0.980 96 S CA -0.438 57.769 58.200 0.012 0.000 0.907 96 S CB 0.200 63.403 63.200 0.005 0.000 0.790 96 S HN 0.136 nan 8.310 nan 0.000 0.510 97 N N 2.221 120.987 118.700 0.108 0.000 2.402 97 N HA 0.343 5.083 4.740 0.000 0.000 0.252 97 N C 0.648 176.251 175.510 0.155 0.000 1.118 97 N CA -0.077 53.069 53.050 0.159 0.000 0.945 97 N CB 0.904 39.557 38.487 0.275 0.000 1.147 97 N HN 0.113 nan 8.380 nan 0.000 0.495 98 A N 3.766 126.640 122.820 0.089 0.000 2.172 98 A HA -0.063 4.257 4.320 0.000 0.000 0.216 98 A C 1.333 178.963 177.584 0.077 0.000 1.154 98 A CA 0.791 52.865 52.037 0.061 0.000 0.701 98 A CB -0.169 18.848 19.000 0.028 0.000 0.789 98 A HN 0.679 nan 8.150 nan 0.000 0.465 99 N N -1.289 117.472 118.700 0.103 0.000 2.251 99 N HA 0.140 4.880 4.740 0.000 0.000 0.217 99 N C 0.654 176.234 175.510 0.116 0.000 1.124 99 N CA -0.262 52.834 53.050 0.076 0.000 0.843 99 N CB -0.440 38.069 38.487 0.037 0.000 1.024 99 N HN 0.450 nan 8.380 nan 0.000 0.501 100 F N 1.934 121.911 119.950 0.045 0.000 2.063 100 F HA -0.246 4.281 4.527 0.000 0.000 0.298 100 F C 2.125 177.984 175.800 0.098 0.000 1.109 100 F CA 1.828 59.906 58.000 0.130 0.000 1.212 100 F CB 0.199 39.278 39.000 0.132 0.000 0.973 100 F HN 0.035 nan 8.300 nan 0.000 0.480 101 R N -0.395 120.252 120.500 0.244 0.000 2.120 101 R HA -0.214 4.126 4.340 0.000 0.000 0.234 101 R C 2.299 178.661 176.300 0.103 0.000 1.123 101 R CA 1.608 57.757 56.100 0.083 0.000 0.975 101 R CB -0.590 29.607 30.300 -0.171 0.000 0.866 101 R HN 0.510 nan 8.270 nan 0.000 0.446 102 Q N 0.550 120.362 119.800 0.020 0.000 2.137 102 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 102 Q C 1.048 176.972 176.000 -0.127 0.000 0.960 102 Q CA 1.296 57.090 55.803 -0.015 0.000 0.847 102 Q CB 0.249 28.976 28.738 -0.019 0.000 0.915 102 Q HN 0.246 nan 8.270 nan 0.000 0.448 103 D N -0.072 120.144 120.400 -0.307 0.000 2.183 103 D HA -0.126 4.514 4.640 0.000 0.000 0.203 103 D C 1.542 177.185 176.300 -1.094 0.000 0.969 103 D CA 0.621 54.170 54.000 -0.751 0.000 0.842 103 D CB -0.231 39.993 40.800 -0.961 0.000 0.957 103 D HN 0.234 nan 8.370 nan 0.000 0.484 104 F N 2.012 121.401 119.950 -0.935 0.000 2.075 104 F HA -0.173 4.354 4.527 0.000 0.000 0.297 104 F C 2.268 178.017 175.800 -0.084 0.000 1.113 104 F CA 1.784 59.517 58.000 -0.445 0.000 1.218 104 F CB -0.265 38.800 39.000 0.107 0.000 0.984 104 F HN -0.064 nan 8.300 nan 0.000 0.472 105 A N 0.672 123.600 122.820 0.181 0.000 1.908 105 A HA -0.247 4.073 4.320 0.000 0.000 0.218 105 A C 2.401 179.970 177.584 -0.025 0.000 1.181 105 A CA 1.887 53.996 52.037 0.120 0.000 0.627 105 A CB -0.992 18.111 19.000 0.171 0.000 0.818 105 A HN 0.507 nan 8.150 nan 0.000 0.445 106 R N -1.356 119.114 120.500 -0.049 0.000 2.091 106 R HA -0.206 4.134 4.340 0.000 0.000 0.238 106 R C 2.255 178.597 176.300 0.071 0.000 1.136 106 R CA 1.700 57.803 56.100 0.006 0.000 0.959 106 R CB -0.551 29.771 30.300 0.035 0.000 0.856 106 R HN 0.824 nan 8.270 nan 0.000 0.437 107 H N 0.759 119.832 119.070 0.005 0.000 2.267 107 H HA -0.150 4.406 4.556 0.000 0.000 0.297 107 H C 2.059 177.375 175.328 -0.020 0.000 1.080 107 H CA 2.303 58.470 56.048 0.200 0.000 1.278 107 H CB -0.017 29.927 29.762 0.305 0.000 1.365 107 H HN 0.173 nan 8.280 nan 0.000 0.489 108 I N 1.028 121.461 120.570 -0.229 0.000 2.163 108 I HA -0.262 3.908 4.170 0.000 0.000 0.243 108 I C 2.139 178.084 176.117 -0.286 0.000 1.085 108 I CA 1.323 62.427 61.300 -0.327 0.000 1.347 108 I CB -0.943 36.883 38.000 -0.290 0.000 1.044 108 I HN 0.255 nan 8.210 nan 0.000 0.408 109 D N 1.058 121.342 120.400 -0.193 0.000 2.106 109 D HA -0.149 4.491 4.640 0.000 0.000 0.191 109 D C 2.222 178.393 176.300 -0.215 0.000 0.997 109 D CA 1.920 55.824 54.000 -0.160 0.000 0.834 109 D CB -0.418 40.322 40.800 -0.100 0.000 0.956 109 D HN 0.290 nan 8.370 nan 0.000 0.448 110 T N 0.417 114.796 114.554 -0.293 0.000 2.701 110 T HA -0.114 4.236 4.350 0.000 0.000 0.263 110 T C 2.152 176.624 174.700 -0.380 0.000 1.040 110 T CA 1.608 63.453 62.100 -0.426 0.000 1.147 110 T CB -0.442 67.906 68.868 -0.868 0.000 0.865 110 T HN 0.146 nan 8.240 nan 0.000 0.426 111 V N 1.023 120.729 119.914 -0.347 0.000 2.548 111 V HA 0.154 4.274 4.120 0.000 0.000 0.249 111 V C 2.472 178.547 176.094 -0.032 0.000 1.055 111 V CA 1.531 63.764 62.300 -0.111 0.000 1.065 111 V CB -1.094 30.779 31.823 0.084 0.000 0.681 111 V HN 0.429 nan 8.190 nan 0.000 0.462 112 A N 0.402 123.075 122.820 -0.244 0.000 1.929 112 A HA 0.204 4.524 4.320 0.000 0.000 0.216 112 A C 2.468 180.027 177.584 -0.043 0.000 1.176 112 A CA 1.913 53.818 52.037 -0.220 0.000 0.628 112 A CB -0.944 17.837 19.000 -0.365 0.000 0.816 112 A HN 0.965 nan 8.150 nan 0.000 0.444 113 A N -1.314 121.434 122.820 -0.120 0.000 1.897 113 A HA -0.146 4.174 4.320 0.000 0.000 0.215 113 A C 2.109 179.584 177.584 -0.183 0.000 1.181 113 A CA 1.525 53.490 52.037 -0.121 0.000 0.620 113 A CB -0.947 17.968 19.000 -0.143 0.000 0.821 113 A HN 0.716 nan 8.150 nan 0.000 0.443 114 H N -1.093 117.746 119.070 -0.385 0.000 2.319 114 H HA -0.156 4.400 4.556 0.000 0.000 0.297 114 H C 0.923 175.891 175.328 -0.601 0.000 1.097 114 H CA 2.021 57.659 56.048 -0.683 0.000 1.285 114 H CB -0.201 28.715 29.762 -1.410 0.000 1.368 114 H HN 0.483 nan 8.280 nan 0.000 0.495 115 F N 0.251 120.126 119.950 -0.124 0.000 2.693 115 F HA 0.292 4.819 4.527 0.000 0.000 0.303 115 F C 2.336 178.148 175.800 0.020 0.000 1.097 115 F CA 0.312 58.305 58.000 -0.012 0.000 1.330 115 F CB -0.244 38.894 39.000 0.230 0.000 1.067 115 F HN 0.190 nan 8.300 nan 0.000 0.565 116 A N 0.808 123.692 122.820 0.107 0.000 1.935 116 A HA -0.304 4.016 4.320 0.000 0.000 0.224 116 A C 2.457 180.094 177.584 0.090 0.000 1.324 116 A CA 2.384 54.476 52.037 0.091 0.000 0.686 116 A CB -1.402 17.597 19.000 -0.000 0.000 0.837 116 A HN 0.448 nan 8.150 nan 0.000 0.481 117 G N -2.367 106.457 108.800 0.041 0.000 3.233 117 G HA2 0.339 4.299 3.960 0.000 0.000 0.234 117 G HA3 0.339 4.299 3.960 0.000 0.000 0.234 117 G C 1.071 175.999 174.900 0.047 0.000 1.137 117 G CA 0.585 45.708 45.100 0.039 0.000 0.763 117 G HN 0.659 nan 8.290 nan 0.000 0.549 118 Q N -0.468 119.379 119.800 0.078 0.000 2.317 118 Q HA 0.253 4.593 4.340 0.000 0.000 0.220 118 Q C -0.089 175.942 176.000 0.051 0.000 0.873 118 Q CA 0.144 55.994 55.803 0.079 0.000 0.936 118 Q CB 1.745 30.555 28.738 0.119 0.000 1.105 118 Q HN 0.220 nan 8.270 nan 0.000 0.520 119 V N 2.012 121.948 119.914 0.037 0.000 2.384 119 V HA 0.116 4.236 4.120 0.000 0.000 0.287 119 V C 0.797 176.852 176.094 -0.065 0.000 1.020 119 V CA -0.406 61.819 62.300 -0.124 0.000 0.850 119 V CB 1.644 33.243 31.823 -0.374 0.000 0.987 119 V HN 0.138 nan 8.190 nan 0.000 0.436 120 K N 2.965 123.333 120.400 -0.054 0.000 2.097 120 K HA -0.021 4.299 4.320 0.000 0.000 0.205 120 K C 0.642 177.298 176.600 0.094 0.000 1.050 120 K CA 1.437 57.745 56.287 0.036 0.000 0.938 120 K CB 0.285 32.818 32.500 0.054 0.000 0.718 120 K HN 0.827 nan 8.250 nan 0.000 0.442 121 S N -2.070 113.654 115.700 0.041 0.000 2.625 121 S HA 0.510 4.980 4.470 0.000 0.000 0.271 121 S C -1.686 172.846 174.600 -0.114 0.000 1.161 121 S CA -1.141 57.181 58.200 0.204 0.000 0.820 121 S CB 0.921 64.396 63.200 0.457 0.000 1.137 121 S HN 0.273 nan 8.310 nan 0.000 0.470 122 W N 0.270 121.613 121.300 0.072 0.000 3.022 122 W HA 0.459 5.119 4.660 0.000 0.000 0.335 122 W C -1.377 175.116 176.519 -0.044 0.000 1.133 122 W CA -0.306 56.941 57.345 -0.163 0.000 1.219 122 W CB 1.646 31.048 29.460 -0.097 0.000 1.409 122 W HN 0.558 nan 8.180 nan 0.000 0.507 123 D N 2.380 122.859 120.400 0.130 0.000 2.402 123 D HA 0.122 4.762 4.640 0.000 0.000 0.235 123 D C 1.060 177.440 176.300 0.134 0.000 1.226 123 D CA 0.205 54.315 54.000 0.184 0.000 0.918 123 D CB 1.353 42.260 40.800 0.178 0.000 1.043 123 D HN 0.073 nan 8.370 nan 0.000 0.506 124 V N 2.211 122.134 119.914 0.016 0.000 2.270 124 V HA -0.104 4.017 4.120 0.000 0.000 0.245 124 V C 1.010 177.000 176.094 -0.174 0.000 1.043 124 V CA 1.033 63.164 62.300 -0.283 0.000 1.014 124 V CB 0.092 31.330 31.823 -0.975 0.000 0.645 124 V HN 0.281 nan 8.190 nan 0.000 0.447 125 V N 0.506 120.399 119.914 -0.035 0.000 2.638 125 V HA 0.484 4.604 4.120 0.000 0.000 0.306 125 V C -0.908 175.216 176.094 0.050 0.000 1.052 125 V CA -0.749 61.635 62.300 0.140 0.000 0.885 125 V CB 1.843 33.886 31.823 0.368 0.000 0.999 125 V HN 0.468 nan 8.190 nan 0.000 0.424 126 N N 2.425 121.198 118.700 0.122 0.000 2.354 126 N HA 0.411 5.151 4.740 0.000 0.000 0.287 126 N C -0.372 175.339 175.510 0.334 0.000 1.016 126 N CA -0.413 52.658 53.050 0.035 0.000 0.871 126 N CB 1.244 39.645 38.487 -0.144 0.000 1.299 126 N HN 0.752 nan 8.380 nan 0.000 0.482 127 E N 1.254 121.584 120.200 0.216 0.000 2.287 127 E HA -0.240 4.110 4.350 0.000 0.000 0.229 127 E C -0.115 176.743 176.600 0.431 0.000 1.194 127 E CA 0.560 57.204 56.400 0.407 0.000 0.704 127 E CB -1.499 28.654 29.700 0.755 0.000 1.216 127 E HN 0.609 nan 8.360 nan 0.000 0.381 128 A N -0.069 123.039 122.820 0.479 0.000 2.081 128 A HA 0.108 4.429 4.320 0.000 0.000 0.214 128 A C 0.845 178.653 177.584 0.374 0.000 1.158 128 A CA 0.179 52.535 52.037 0.531 0.000 0.724 128 A CB 0.341 19.753 19.000 0.687 0.000 0.826 128 A HN 0.178 nan 8.150 nan 0.000 0.463 129 L N -0.191 121.180 121.223 0.247 0.000 2.426 129 L HA 0.299 4.640 4.340 0.000 0.000 0.271 129 L C 0.090 176.978 176.870 0.030 0.000 1.169 129 L CA -0.455 54.414 54.840 0.049 0.000 0.836 129 L CB -0.109 41.938 42.059 -0.019 0.000 1.112 129 L HN 0.389 nan 8.230 nan 0.000 0.465 130 F N 3.777 123.667 119.950 -0.100 0.000 2.496 130 F HA 0.245 4.772 4.527 0.000 0.000 0.344 130 F C 0.283 176.024 175.800 -0.099 0.000 1.155 130 F CA 0.116 58.065 58.000 -0.086 0.000 1.302 130 F CB 0.444 39.392 39.000 -0.087 0.000 1.159 130 F HN 0.510 nan 8.300 nan 0.000 0.595 131 D N 2.968 122.645 120.400 -1.205 0.000 2.763 131 D HA 0.117 4.757 4.640 0.000 0.000 0.235 131 D C 0.374 176.038 176.300 -1.060 0.000 1.334 131 D CA -0.062 53.441 54.000 -0.829 0.000 0.950 131 D CB 1.997 42.532 40.800 -0.441 0.000 1.433 131 D HN 0.638 nan 8.370 nan 0.000 0.580 132 S N 2.064 117.390 115.700 -0.624 0.000 2.423 132 S HA -0.192 4.278 4.470 0.000 0.000 0.238 132 S C 1.593 176.117 174.600 -0.126 0.000 1.028 132 S CA 1.078 59.160 58.200 -0.196 0.000 1.000 132 S CB -0.025 63.218 63.200 0.071 0.000 0.797 132 S HN 0.495 nan 8.310 nan 0.000 0.487 133 A N 0.444 123.197 122.820 -0.111 0.000 2.415 133 A HA 0.419 4.739 4.320 0.000 0.000 0.248 133 A C 0.515 178.116 177.584 0.029 0.000 1.299 133 A CA 0.168 52.191 52.037 -0.023 0.000 0.899 133 A CB -0.021 18.977 19.000 -0.004 0.000 0.997 133 A HN 0.354 nan 8.150 nan 0.000 0.506 134 D N -0.631 119.758 120.400 -0.018 0.000 3.117 134 D HA 0.125 4.765 4.640 0.000 0.000 0.241 134 D C -1.632 174.657 176.300 -0.018 0.000 1.385 134 D CA -0.172 53.867 54.000 0.066 0.000 0.855 134 D CB 0.035 40.989 40.800 0.256 0.000 1.498 134 D HN -0.002 nan 8.370 nan 0.000 0.584 135 D N 1.966 122.348 120.400 -0.030 0.000 2.456 135 D HA 0.292 4.932 4.640 0.000 0.000 0.287 135 D C -1.274 175.057 176.300 0.051 0.000 1.186 135 D CA -1.830 52.163 54.000 -0.011 0.000 0.916 135 D CB 1.423 42.247 40.800 0.040 0.000 1.029 135 D HN 0.118 nan 8.370 nan 0.000 0.498 136 P HA -0.081 nan 4.420 nan 0.000 0.220 136 P C 0.638 177.969 177.300 0.051 0.000 1.148 136 P CA 0.656 63.793 63.100 0.063 0.000 0.803 136 P CB 0.579 32.329 31.700 0.083 0.000 0.782 137 D N -0.069 120.362 120.400 0.051 0.000 2.263 137 D HA -0.066 4.574 4.640 0.000 0.000 0.208 137 D C 1.628 177.954 176.300 0.043 0.000 0.971 137 D CA 1.584 55.607 54.000 0.038 0.000 0.867 137 D CB -0.381 40.437 40.800 0.031 0.000 0.929 137 D HN 0.270 nan 8.370 nan 0.000 0.492 138 G N 1.405 110.244 108.800 0.065 0.000 2.168 138 G HA2 -0.368 3.592 3.960 0.000 0.000 0.263 138 G HA3 -0.368 3.592 3.960 0.000 0.000 0.263 138 G C 1.089 176.028 174.900 0.065 0.000 0.977 138 G CA 0.454 45.594 45.100 0.067 0.000 0.659 138 G HN 0.355 nan 8.290 nan 0.000 0.533 139 R N 0.599 121.139 120.500 0.066 0.000 2.276 139 R HA 0.401 4.742 4.340 0.000 0.000 0.196 139 R C 1.569 177.872 176.300 0.005 0.000 0.961 139 R CA 0.640 56.761 56.100 0.034 0.000 1.024 139 R CB 0.017 30.330 30.300 0.023 0.000 0.940 139 R HN 1.541 nan 8.270 nan 0.000 0.480 140 G N 1.024 109.854 108.800 0.050 0.000 2.796 140 G HA2 -0.268 3.692 3.960 0.000 0.000 0.571 140 G HA3 -0.268 3.692 3.960 0.000 0.000 0.571 140 G C -0.570 174.042 174.900 -0.480 0.000 1.370 140 G CA -0.291 44.718 45.100 -0.153 0.000 0.856 140 G HN 0.184 nan 8.290 nan 0.000 0.538 141 S N -0.424 114.650 115.700 -1.042 0.000 2.548 141 S HA 0.605 5.075 4.470 0.000 0.000 0.277 141 S C 0.741 175.123 174.600 -0.362 0.000 1.315 141 S CA 0.769 58.415 58.200 -0.924 0.000 1.050 141 S CB 0.604 63.160 63.200 -1.074 0.000 0.918 141 S HN 2.152 nan 8.310 nan 0.000 0.497 142 A N 5.063 127.751 122.820 -0.219 0.000 2.937 142 A HA 0.521 4.841 4.320 0.000 0.000 0.338 142 A C 0.422 178.046 177.584 0.067 0.000 1.273 142 A CA -0.666 51.320 52.037 -0.084 0.000 0.937 142 A CB -0.856 18.025 19.000 -0.198 0.000 1.133 142 A HN 1.002 nan 8.150 nan 0.000 0.491 143 N N 0.532 119.248 118.700 0.026 0.000 2.758 143 N HA -0.204 4.536 4.740 0.000 0.000 0.248 143 N C 1.034 176.566 175.510 0.037 0.000 1.076 143 N CA 2.500 55.595 53.050 0.075 0.000 0.696 143 N CB -1.136 37.459 38.487 0.180 0.000 0.979 143 N HN 1.830 nan 8.380 nan 0.000 0.550 144 G N -3.081 105.675 108.800 -0.072 0.000 2.217 144 G HA2 -0.344 3.616 3.960 0.000 0.000 0.246 144 G HA3 -0.344 3.616 3.960 0.000 0.000 0.246 144 G C -0.037 174.734 174.900 -0.214 0.000 0.990 144 G CA 0.292 45.294 45.100 -0.163 0.000 0.627 144 G HN 0.429 nan 8.290 nan 0.000 0.522 145 Y N 0.839 121.126 120.300 -0.020 0.000 2.335 145 Y HA 0.635 5.185 4.550 0.000 0.000 0.323 145 Y C 0.994 176.844 175.900 -0.083 0.000 1.224 145 Y CA -0.582 57.494 58.100 -0.039 0.000 1.241 145 Y CB 0.789 39.196 38.460 -0.089 0.000 1.235 145 Y HN 0.280 nan 8.280 nan 0.000 0.492 146 R N 2.059 122.656 120.500 0.162 0.000 2.308 146 R HA 0.199 4.539 4.340 0.000 0.000 0.305 146 R C -0.842 175.420 176.300 -0.064 0.000 1.053 146 R CA -0.412 55.757 56.100 0.115 0.000 0.957 146 R CB 0.498 30.839 30.300 0.068 0.000 1.022 146 R HN 0.763 nan 8.270 nan 0.000 0.461 147 Q N 3.035 122.778 119.800 -0.096 0.000 3.247 147 Q HA 0.082 4.422 4.340 0.000 0.000 0.326 147 Q C -0.102 175.921 176.000 0.039 0.000 1.402 147 Q CA -0.321 55.415 55.803 -0.112 0.000 0.994 147 Q CB 0.654 29.351 28.738 -0.068 0.000 1.647 147 Q HN 0.722 nan 8.270 nan 0.000 0.523 148 S N -1.731 114.020 115.700 0.084 0.000 2.661 148 S HA 0.162 4.632 4.470 0.000 0.000 0.265 148 S C 1.570 176.145 174.600 -0.041 0.000 1.225 148 S CA -0.608 57.620 58.200 0.046 0.000 0.986 148 S CB 0.828 64.118 63.200 0.150 0.000 1.008 148 S HN 0.227 nan 8.310 nan 0.000 0.565 149 V N -0.382 119.393 119.914 -0.232 0.000 2.324 149 V HA -0.193 3.927 4.120 0.000 0.000 0.250 149 V C 2.124 177.995 176.094 -0.372 0.000 1.060 149 V CA 1.949 64.030 62.300 -0.366 0.000 1.042 149 V CB -1.758 29.751 31.823 -0.522 0.000 0.650 149 V HN 0.794 nan 8.190 nan 0.000 0.450 150 F N -0.226 119.689 119.950 -0.059 0.000 2.126 150 F HA -0.125 4.402 4.527 0.000 0.000 0.299 150 F C 2.444 177.974 175.800 -0.451 0.000 1.096 150 F CA 1.784 59.619 58.000 -0.275 0.000 1.255 150 F CB -1.216 37.362 39.000 -0.703 0.000 0.997 150 F HN 0.124 nan 8.300 nan 0.000 0.479 151 Y N 1.080 121.214 120.300 -0.278 0.000 2.163 151 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 151 Y C 2.562 178.475 175.900 0.022 0.000 1.136 151 Y CA 1.483 59.593 58.100 0.017 0.000 1.147 151 Y CB -0.300 38.247 38.460 0.145 0.000 0.987 151 Y HN -0.137 nan 8.280 nan 0.000 0.509 152 R N -0.358 120.208 120.500 0.111 0.000 2.083 152 R HA -0.191 4.149 4.340 0.000 0.000 0.237 152 R C 2.201 178.410 176.300 -0.152 0.000 1.137 152 R CA 1.596 57.688 56.100 -0.013 0.000 0.951 152 R CB -0.395 29.875 30.300 -0.050 0.000 0.851 152 R HN 0.386 nan 8.270 nan 0.000 0.434 153 Q N -0.294 119.339 119.800 -0.277 0.000 2.119 153 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 153 Q C 1.753 177.609 176.000 -0.240 0.000 0.972 153 Q CA 1.415 56.965 55.803 -0.421 0.000 0.847 153 Q CB -0.037 28.038 28.738 -1.106 0.000 0.903 153 Q HN 0.313 nan 8.270 nan 0.000 0.433 154 F N -0.488 119.329 119.950 -0.223 0.000 2.789 154 F HA 0.195 4.722 4.527 0.000 0.000 0.300 154 F C 1.468 177.151 175.800 -0.195 0.000 1.132 154 F CA 0.662 58.576 58.000 -0.144 0.000 1.404 154 F CB 0.221 39.188 39.000 -0.054 0.000 1.114 154 F HN 0.189 nan 8.300 nan 0.000 0.584 155 G N 0.519 109.246 108.800 -0.121 0.000 2.198 155 G HA2 0.055 4.015 3.960 0.000 0.000 0.260 155 G HA3 0.055 4.015 3.960 0.000 0.000 0.260 155 G C 0.505 175.179 174.900 -0.377 0.000 1.025 155 G CA 0.159 45.133 45.100 -0.210 0.000 0.769 155 G HN 0.995 nan 8.290 nan 0.000 0.507 156 G N -1.809 106.571 108.800 -0.700 0.000 2.343 156 G HA2 0.603 4.563 3.960 0.000 0.000 0.289 156 G HA3 0.603 4.563 3.960 0.000 0.000 0.289 156 G C -2.225 172.335 174.900 -0.567 0.000 1.295 156 G CA 0.262 44.834 45.100 -0.881 0.000 0.869 156 G HN 0.403 nan 8.290 nan 0.000 0.522 157 P HA 0.109 nan 4.420 nan 0.000 0.249 157 P C 0.637 177.733 177.300 -0.341 0.000 1.241 157 P CA 0.680 63.568 63.100 -0.354 0.000 0.781 157 P CB 0.260 31.478 31.700 -0.803 0.000 1.088 158 E N -0.224 119.866 120.200 -0.184 0.000 2.338 158 E HA -0.186 4.165 4.350 0.000 0.000 0.197 158 E C 1.760 178.215 176.600 -0.242 0.000 1.007 158 E CA 0.983 57.308 56.400 -0.126 0.000 0.849 158 E CB -1.172 28.541 29.700 0.022 0.000 0.774 158 E HN 0.530 nan 8.360 nan 0.000 0.506 159 Y N -0.465 119.517 120.300 -0.530 0.000 2.333 159 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 159 Y C 1.714 177.439 175.900 -0.293 0.000 1.144 159 Y CA 0.778 58.244 58.100 -1.057 0.000 1.228 159 Y CB -0.570 37.038 38.460 -1.419 0.000 0.985 159 Y HN -0.017 nan 8.280 nan 0.000 0.542 160 I N 0.971 121.106 120.570 -0.724 0.000 2.202 160 I HA -0.232 3.938 4.170 0.000 0.000 0.242 160 I C 1.644 177.809 176.117 0.080 0.000 1.091 160 I CA 1.751 62.883 61.300 -0.279 0.000 1.368 160 I CB -0.491 37.343 38.000 -0.276 0.000 1.058 160 I HN 0.176 nan 8.210 nan 0.000 0.410 161 D N 0.703 121.094 120.400 -0.016 0.000 2.117 161 D HA -0.236 4.404 4.640 0.000 0.000 0.197 161 D C 2.010 178.393 176.300 0.139 0.000 0.987 161 D CA 1.237 55.274 54.000 0.061 0.000 0.829 161 D CB -0.165 40.639 40.800 0.007 0.000 0.961 161 D HN 0.363 nan 8.370 nan 0.000 0.460 162 E N 0.574 120.839 120.200 0.109 0.000 2.077 162 E HA -0.173 4.177 4.350 0.000 0.000 0.193 162 E C 1.958 178.705 176.600 0.245 0.000 0.989 162 E CA 1.365 57.879 56.400 0.191 0.000 0.800 162 E CB -0.181 29.658 29.700 0.232 0.000 0.746 162 E HN 0.210 nan 8.360 nan 0.000 0.452 163 A N -0.070 122.911 122.820 0.268 0.000 1.883 163 A HA -0.154 4.167 4.320 0.000 0.000 0.217 163 A C 2.028 179.620 177.584 0.013 0.000 1.186 163 A CA 1.518 53.641 52.037 0.142 0.000 0.624 163 A CB -0.977 18.084 19.000 0.101 0.000 0.822 163 A HN 0.397 nan 8.150 nan 0.000 0.444 164 F N -0.094 119.889 119.950 0.056 0.000 2.113 164 F HA -0.129 4.398 4.527 0.000 0.000 0.297 164 F C 2.641 178.458 175.800 0.028 0.000 1.103 164 F CA 1.807 59.830 58.000 0.039 0.000 1.248 164 F CB -0.315 38.709 39.000 0.040 0.000 0.999 164 F HN 0.102 nan 8.300 nan 0.000 0.475 165 R N -0.170 120.460 120.500 0.218 0.000 2.083 165 R HA -0.203 4.137 4.340 0.000 0.000 0.237 165 R C 2.252 178.602 176.300 0.083 0.000 1.137 165 R CA 1.659 57.837 56.100 0.132 0.000 0.951 165 R CB -0.560 29.809 30.300 0.115 0.000 0.851 165 R HN 0.163 nan 8.270 nan 0.000 0.434 166 R N 0.602 121.145 120.500 0.072 0.000 2.083 166 R HA -0.119 4.221 4.340 0.000 0.000 0.237 166 R C 2.304 178.578 176.300 -0.044 0.000 1.137 166 R CA 1.764 57.876 56.100 0.020 0.000 0.951 166 R CB -0.437 29.878 30.300 0.024 0.000 0.851 166 R HN 0.290 nan 8.270 nan 0.000 0.434 167 A N 0.350 123.120 122.820 -0.083 0.000 1.877 167 A HA -0.209 4.111 4.320 0.000 0.000 0.216 167 A C 2.109 179.663 177.584 -0.049 0.000 1.186 167 A CA 1.738 53.687 52.037 -0.147 0.000 0.620 167 A CB -0.552 18.305 19.000 -0.238 0.000 0.822 167 A HN 0.328 nan 8.150 nan 0.000 0.443 168 R N 0.057 120.569 120.500 0.020 0.000 2.083 168 R HA -0.102 4.238 4.340 0.000 0.000 0.237 168 R C 2.168 178.487 176.300 0.031 0.000 1.137 168 R CA 2.091 58.224 56.100 0.053 0.000 0.951 168 R CB -0.679 29.671 30.300 0.083 0.000 0.851 168 R HN 0.381 nan 8.270 nan 0.000 0.434 169 A N 0.345 123.176 122.820 0.020 0.000 1.877 169 A HA -0.036 4.284 4.320 0.000 0.000 0.216 169 A C 2.422 180.002 177.584 -0.007 0.000 1.186 169 A CA 1.741 53.784 52.037 0.010 0.000 0.620 169 A CB -1.095 17.912 19.000 0.011 0.000 0.822 169 A HN 0.559 nan 8.150 nan 0.000 0.443 170 A N -1.337 121.465 122.820 -0.029 0.000 1.969 170 A HA 0.040 4.360 4.320 0.000 0.000 0.218 170 A C 0.922 178.491 177.584 -0.025 0.000 1.169 170 A CA 1.680 53.689 52.037 -0.047 0.000 0.635 170 A CB -0.113 18.832 19.000 -0.092 0.000 0.810 170 A HN 0.432 nan 8.150 nan 0.000 0.445 171 D N -2.388 118.011 120.400 -0.000 0.000 2.330 171 D HA 0.359 4.999 4.640 0.000 0.000 0.249 171 D C -2.556 173.780 176.300 0.060 0.000 1.306 171 D CA -1.677 52.349 54.000 0.042 0.000 0.956 171 D CB 1.205 42.062 40.800 0.093 0.000 1.261 171 D HN -0.084 nan 8.370 nan 0.000 0.544 172 P HA -0.028 nan 4.420 nan 0.000 0.230 172 P C 1.119 178.459 177.300 0.067 0.000 1.158 172 P CA 0.995 64.126 63.100 0.052 0.000 0.769 172 P CB 0.309 32.031 31.700 0.036 0.000 0.807 173 T N -4.663 109.938 114.554 0.078 0.000 3.037 173 T HA 0.335 4.685 4.350 0.000 0.000 0.251 173 T C 0.935 175.707 174.700 0.119 0.000 1.079 173 T CA -0.147 62.004 62.100 0.086 0.000 1.067 173 T CB -0.380 68.531 68.868 0.071 0.000 0.948 173 T HN -0.024 nan 8.240 nan 0.000 0.496 174 A N 1.516 124.431 122.820 0.158 0.000 2.401 174 A HA 0.427 4.748 4.320 0.000 0.000 0.259 174 A C 0.070 177.790 177.584 0.227 0.000 1.103 174 A CA -0.548 51.621 52.037 0.221 0.000 0.789 174 A CB 0.058 19.267 19.000 0.348 0.000 1.035 174 A HN 0.547 nan 8.150 nan 0.000 0.491 175 E N 1.389 121.743 120.200 0.257 0.000 2.324 175 E HA 0.273 4.623 4.350 0.000 0.000 0.271 175 E C -0.918 175.893 176.600 0.352 0.000 1.028 175 E CA 0.119 56.672 56.400 0.255 0.000 0.890 175 E CB 0.525 30.442 29.700 0.362 0.000 1.004 175 E HN 0.539 nan 8.360 nan 0.000 0.431 176 L N 4.762 126.126 121.223 0.235 0.000 2.272 176 L HA 0.373 4.713 4.340 0.000 0.000 0.289 176 L C -0.762 176.335 176.870 0.378 0.000 1.032 176 L CA -0.638 54.411 54.840 0.348 0.000 0.810 176 L CB 0.160 42.439 42.059 0.367 0.000 1.205 176 L HN 0.484 nan 8.230 nan 0.000 0.422 177 Y N 1.682 122.222 120.300 0.400 0.000 2.509 177 Y HA 0.384 4.934 4.550 0.000 0.000 0.341 177 Y C -0.391 175.796 175.900 0.478 0.000 1.038 177 Y CA -0.649 57.696 58.100 0.409 0.000 1.089 177 Y CB 1.924 40.563 38.460 0.298 0.000 1.241 177 Y HN 0.362 nan 8.280 nan 0.000 0.468 178 Y N 2.840 123.475 120.300 0.558 0.000 2.330 178 Y HA 0.491 5.041 4.550 0.000 0.000 0.336 178 Y C -0.908 175.148 175.900 0.260 0.000 1.036 178 Y CA -0.826 57.539 58.100 0.442 0.000 1.125 178 Y CB 0.841 39.480 38.460 0.298 0.000 1.194 178 Y HN 0.715 nan 8.280 nan 0.000 0.469 179 N N 3.675 122.032 118.700 -0.571 0.000 2.265 179 N HA 0.497 5.237 4.740 0.000 0.000 0.300 179 N C -2.100 173.110 175.510 -0.500 0.000 1.148 179 N CA -0.371 52.464 53.050 -0.357 0.000 0.772 179 N CB 1.782 40.184 38.487 -0.141 0.000 1.434 179 N HN 0.808 nan 8.380 nan 0.000 0.481 180 D N -0.344 119.919 120.400 -0.228 0.000 2.755 180 D HA 0.293 4.933 4.640 0.000 0.000 0.277 180 D C -1.534 174.801 176.300 0.059 0.000 1.261 180 D CA -0.344 53.615 54.000 -0.069 0.000 0.759 180 D CB 0.721 41.483 40.800 -0.063 0.000 1.279 180 D HN 0.299 nan 8.370 nan 0.000 0.420 181 F N 0.533 120.504 119.950 0.035 0.000 2.523 181 F HA 0.626 5.154 4.527 0.000 0.000 0.329 181 F C 1.078 176.941 175.800 0.105 0.000 1.061 181 F CA -0.672 57.381 58.000 0.088 0.000 0.967 181 F CB 0.836 39.928 39.000 0.152 0.000 1.218 181 F HN 0.283 nan 8.300 nan 0.000 0.480 182 N N -1.028 117.813 118.700 0.235 0.000 2.972 182 N HA -0.216 4.524 4.740 0.000 0.000 0.225 182 N C 1.003 176.566 175.510 0.089 0.000 0.883 182 N CA 1.686 54.820 53.050 0.139 0.000 1.010 182 N CB -1.531 36.979 38.487 0.037 0.000 1.052 182 N HN 0.996 nan 8.380 nan 0.000 0.598 183 T N -1.091 113.521 114.554 0.096 0.000 3.163 183 T HA -0.039 4.311 4.350 0.000 0.000 0.260 183 T C 1.322 176.213 174.700 0.318 0.000 1.156 183 T CA 1.169 63.350 62.100 0.136 0.000 1.072 183 T CB 0.071 68.954 68.868 0.024 0.000 0.937 183 T HN 0.431 nan 8.240 nan 0.000 0.528 184 E N 1.336 121.710 120.200 0.290 0.000 2.472 184 E HA 0.042 4.392 4.350 0.000 0.000 0.196 184 E C 1.405 178.035 176.600 0.050 0.000 1.033 184 E CA 0.202 56.706 56.400 0.173 0.000 0.886 184 E CB -0.194 29.561 29.700 0.092 0.000 0.944 184 E HN 0.590 nan 8.360 nan 0.000 0.492 185 E N 1.048 121.287 120.200 0.065 0.000 2.338 185 E HA -0.122 4.228 4.350 0.000 0.000 0.197 185 E C 0.081 176.682 176.600 0.002 0.000 1.007 185 E CA 0.481 56.886 56.400 0.009 0.000 0.849 185 E CB -0.153 29.596 29.700 0.081 0.000 0.774 185 E HN 0.159 nan 8.360 nan 0.000 0.506 186 N N -1.034 117.686 118.700 0.033 0.000 2.776 186 N HA -0.145 4.595 4.740 0.000 0.000 0.249 186 N C -0.350 175.178 175.510 0.030 0.000 1.111 186 N CA 0.812 53.879 53.050 0.028 0.000 0.711 186 N CB -1.117 37.370 38.487 -0.000 0.000 1.065 186 N HN 0.284 nan 8.380 nan 0.000 0.556 187 G N -1.397 107.427 108.800 0.040 0.000 3.039 187 G HA2 0.673 4.633 3.960 0.000 0.000 0.159 187 G HA3 0.673 4.633 3.960 0.000 0.000 0.159 187 G C 1.086 176.004 174.900 0.030 0.000 1.284 187 G CA 0.212 45.336 45.100 0.040 0.000 0.996 187 G HN 0.447 nan 8.290 nan 0.000 0.592 188 A N -0.329 122.509 122.820 0.030 0.000 1.892 188 A HA -0.102 4.218 4.320 0.000 0.000 0.218 188 A C 2.184 179.772 177.584 0.006 0.000 1.188 188 A CA 2.448 54.497 52.037 0.021 0.000 0.631 188 A CB -0.595 18.426 19.000 0.036 0.000 0.822 188 A HN 0.525 nan 8.150 nan 0.000 0.447 189 K N -1.227 119.176 120.400 0.005 0.000 2.147 189 K HA -0.111 4.210 4.320 0.000 0.000 0.205 189 K C 2.034 178.621 176.600 -0.022 0.000 1.049 189 K CA 1.659 57.931 56.287 -0.025 0.000 0.936 189 K CB -0.231 32.236 32.500 -0.054 0.000 0.722 189 K HN 0.523 nan 8.250 nan 0.000 0.446 190 T N 0.121 114.682 114.554 0.012 0.000 2.746 190 T HA -0.115 4.235 4.350 0.000 0.000 0.267 190 T C 1.731 176.434 174.700 0.006 0.000 1.039 190 T CA 1.797 63.918 62.100 0.035 0.000 1.142 190 T CB -0.353 68.554 68.868 0.066 0.000 0.866 190 T HN 0.307 nan 8.240 nan 0.000 0.444 191 T N 2.124 116.676 114.554 -0.003 0.000 2.684 191 T HA -0.081 4.269 4.350 0.000 0.000 0.267 191 T C 2.403 177.073 174.700 -0.050 0.000 1.036 191 T CA 1.297 63.386 62.100 -0.018 0.000 1.148 191 T CB -0.624 68.237 68.868 -0.012 0.000 0.863 191 T HN 0.438 nan 8.240 nan 0.000 0.436 192 A N 1.158 123.933 122.820 -0.074 0.000 1.940 192 A HA -0.041 4.279 4.320 0.000 0.000 0.219 192 A C 2.250 179.727 177.584 -0.178 0.000 1.176 192 A CA 1.428 53.378 52.037 -0.146 0.000 0.631 192 A CB -0.782 18.114 19.000 -0.173 0.000 0.814 192 A HN 0.435 nan 8.150 nan 0.000 0.446 193 L N -0.232 120.917 121.223 -0.123 0.000 2.017 193 L HA -0.101 4.239 4.340 0.000 0.000 0.208 193 L C 2.344 179.141 176.870 -0.122 0.000 1.073 193 L CA 1.945 56.708 54.840 -0.129 0.000 0.745 193 L CB -0.598 41.422 42.059 -0.065 0.000 0.894 193 L HN 0.126 nan 8.230 nan 0.000 0.432 194 V N 0.478 120.350 119.914 -0.070 0.000 2.287 194 V HA -0.352 3.768 4.120 0.000 0.000 0.248 194 V C 2.279 178.332 176.094 -0.068 0.000 1.053 194 V CA 2.418 64.688 62.300 -0.051 0.000 1.027 194 V CB -0.927 30.884 31.823 -0.021 0.000 0.646 194 V HN 0.599 nan 8.190 nan 0.000 0.447 195 N N -0.144 118.511 118.700 -0.075 0.000 2.120 195 N HA -0.182 4.558 4.740 0.000 0.000 0.188 195 N C 1.884 177.354 175.510 -0.066 0.000 1.024 195 N CA 1.357 54.370 53.050 -0.060 0.000 0.852 195 N CB -0.210 38.245 38.487 -0.054 0.000 1.003 195 N HN 0.419 nan 8.380 nan 0.000 0.424 196 L N 0.912 122.060 121.223 -0.125 0.000 2.012 196 L HA -0.184 4.156 4.340 0.000 0.000 0.210 196 L C 1.952 178.720 176.870 -0.169 0.000 1.073 196 L CA 1.202 55.964 54.840 -0.131 0.000 0.748 196 L CB -0.215 41.662 42.059 -0.303 0.000 0.891 196 L HN 0.026 nan 8.230 nan 0.000 0.431 197 V N -0.403 119.396 119.914 -0.191 0.000 2.343 197 V HA -0.324 3.796 4.120 0.000 0.000 0.247 197 V C 2.453 178.472 176.094 -0.124 0.000 1.051 197 V CA 2.053 64.248 62.300 -0.174 0.000 1.036 197 V CB -0.559 31.186 31.823 -0.130 0.000 0.654 197 V HN 0.542 nan 8.190 nan 0.000 0.451 198 Q N -0.444 119.304 119.800 -0.087 0.000 2.084 198 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 198 Q C 2.521 178.485 176.000 -0.060 0.000 0.978 198 Q CA 1.885 57.651 55.803 -0.061 0.000 0.844 198 Q CB -0.160 28.553 28.738 -0.042 0.000 0.898 198 Q HN 0.515 nan 8.270 nan 0.000 0.426 199 R N 0.117 120.584 120.500 -0.055 0.000 2.073 199 R HA -0.147 4.193 4.340 0.000 0.000 0.234 199 R C 2.198 178.455 176.300 -0.071 0.000 1.134 199 R CA 1.205 57.279 56.100 -0.043 0.000 0.952 199 R CB -0.226 30.067 30.300 -0.011 0.000 0.850 199 R HN 0.277 nan 8.270 nan 0.000 0.433 200 L N 0.662 121.817 121.223 -0.113 0.000 2.046 200 L HA -0.220 4.120 4.340 0.000 0.000 0.208 200 L C 2.507 179.299 176.870 -0.130 0.000 1.077 200 L CA 1.241 55.987 54.840 -0.156 0.000 0.747 200 L CB -0.506 41.394 42.059 -0.265 0.000 0.896 200 L HN 0.307 nan 8.230 nan 0.000 0.432 201 L N -0.393 120.762 121.223 -0.113 0.000 2.017 201 L HA -0.219 4.121 4.340 0.000 0.000 0.208 201 L C 2.424 179.258 176.870 -0.060 0.000 1.073 201 L CA 1.127 55.916 54.840 -0.085 0.000 0.745 201 L CB -0.700 41.316 42.059 -0.072 0.000 0.894 201 L HN 0.350 nan 8.230 nan 0.000 0.432 202 N N 0.677 119.346 118.700 -0.051 0.000 2.104 202 N HA -0.193 4.547 4.740 0.000 0.000 0.190 202 N C 1.328 176.819 175.510 -0.033 0.000 1.024 202 N CA 1.419 54.447 53.050 -0.036 0.000 0.853 202 N CB -0.572 37.897 38.487 -0.029 0.000 1.008 202 N HN 0.465 nan 8.380 nan 0.000 0.424 203 N N -0.012 118.664 118.700 -0.040 0.000 2.521 203 N HA 0.058 4.798 4.740 0.000 0.000 0.188 203 N C 0.611 176.104 175.510 -0.029 0.000 1.146 203 N CA 0.290 53.321 53.050 -0.032 0.000 0.893 203 N CB 0.214 38.679 38.487 -0.035 0.000 0.975 203 N HN 0.232 nan 8.380 nan 0.000 0.451 204 G N 0.971 109.750 108.800 -0.036 0.000 2.198 204 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 204 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 204 G C 0.065 174.947 174.900 -0.030 0.000 1.025 204 G CA -0.099 44.984 45.100 -0.029 0.000 0.769 204 G HN 0.163 nan 8.290 nan 0.000 0.507 205 V N 2.087 121.966 119.914 -0.058 0.000 2.555 205 V HA 0.305 4.425 4.120 0.000 0.000 0.286 205 V C -0.756 175.289 176.094 -0.082 0.000 1.044 205 V CA -0.712 61.550 62.300 -0.063 0.000 1.026 205 V CB 1.290 33.037 31.823 -0.126 0.000 0.981 205 V HN 0.289 nan 8.190 nan 0.000 0.480 206 P HA 0.161 nan 4.420 nan 0.000 0.241 206 P C -0.354 176.968 177.300 0.038 0.000 1.760 206 P CA 0.319 63.436 63.100 0.028 0.000 1.081 206 P CB 0.121 31.874 31.700 0.089 0.000 1.975 207 I N 1.492 121.966 120.570 -0.159 0.000 2.336 207 I HA 0.186 4.356 4.170 0.000 0.000 0.292 207 I C 0.457 176.514 176.117 -0.101 0.000 0.991 207 I CA -0.524 60.634 61.300 -0.237 0.000 1.227 207 I CB 1.440 39.067 38.000 -0.621 0.000 1.366 207 I HN -0.055 nan 8.210 nan 0.000 0.466 208 D N 5.788 126.148 120.400 -0.066 0.000 2.355 208 D HA 0.235 4.875 4.640 0.000 0.000 0.206 208 D C 0.558 176.673 176.300 -0.310 0.000 1.010 208 D CA 0.418 54.322 54.000 -0.160 0.000 0.875 208 D CB 1.074 41.787 40.800 -0.144 0.000 0.966 208 D HN 0.689 nan 8.370 nan 0.000 0.512 209 G N -0.308 108.232 108.800 -0.434 0.000 2.608 209 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 209 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 209 G C -1.796 173.106 174.900 0.004 0.000 1.425 209 G CA -0.446 44.417 45.100 -0.394 0.000 0.787 209 G HN -0.074 nan 8.290 nan 0.000 0.484 210 V N 0.030 120.086 119.914 0.237 0.000 2.487 210 V HA 0.782 4.902 4.120 0.000 0.000 0.298 210 V C 0.675 176.951 176.094 0.304 0.000 1.028 210 V CA -0.121 62.337 62.300 0.264 0.000 0.860 210 V CB 1.611 33.493 31.823 0.097 0.000 0.991 210 V HN 1.179 nan 8.190 nan 0.000 0.427 211 G N 2.957 111.868 108.800 0.185 0.000 2.371 211 G HA2 0.670 4.630 3.960 0.000 0.000 0.326 211 G HA3 0.670 4.630 3.960 0.000 0.000 0.326 211 G C -1.311 173.518 174.900 -0.118 0.000 1.127 211 G CA -0.309 44.830 45.100 0.064 0.000 0.885 211 G HN 0.415 nan 8.290 nan 0.000 0.477 212 F N 0.742 120.692 119.950 0.000 0.000 2.402 212 F HA 0.305 4.832 4.527 0.000 0.000 0.355 212 F C 1.620 177.357 175.800 -0.105 0.000 1.123 212 F CA -0.542 57.449 58.000 -0.014 0.000 1.021 212 F CB 2.341 41.344 39.000 0.006 0.000 1.160 212 F HN 0.541 nan 8.300 nan 0.000 0.451 213 Q N 2.931 122.735 119.800 0.006 0.000 2.096 213 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 213 Q C 0.511 176.336 176.000 -0.291 0.000 0.982 213 Q CA 1.150 56.830 55.803 -0.205 0.000 0.850 213 Q CB -0.005 28.637 28.738 -0.159 0.000 0.901 213 Q HN 0.611 nan 8.270 nan 0.000 0.422 214 M N 0.346 119.893 119.600 -0.088 0.000 2.417 214 M HA -0.165 4.315 4.480 0.000 0.000 0.205 214 M C -1.262 174.945 176.300 -0.156 0.000 0.452 214 M CA 0.681 55.928 55.300 -0.088 0.000 0.512 214 M CB -2.084 30.454 32.600 -0.104 0.000 1.774 214 M HN 0.324 nan 8.290 nan 0.000 0.874 215 H N 0.608 119.737 119.070 0.099 0.000 2.982 215 H HA 0.506 5.062 4.556 0.000 0.000 0.261 215 H C 0.667 176.066 175.328 0.119 0.000 1.603 215 H CA 0.073 56.200 56.048 0.131 0.000 1.398 215 H CB 0.020 29.910 29.762 0.214 0.000 1.693 215 H HN 0.476 nan 8.280 nan 0.000 0.535 216 V N 0.594 120.582 119.914 0.123 0.000 3.302 216 V HA 0.610 4.731 4.120 0.000 0.000 0.316 216 V C 0.321 176.471 176.094 0.094 0.000 1.111 216 V CA -1.076 61.288 62.300 0.107 0.000 1.029 216 V CB 2.149 33.987 31.823 0.025 0.000 1.170 216 V HN 0.341 nan 8.190 nan 0.000 0.452 217 M N 0.546 120.221 119.600 0.124 0.000 2.777 217 M HA 0.506 4.986 4.480 0.000 0.000 0.307 217 M C 0.928 177.286 176.300 0.097 0.000 1.228 217 M CA -0.782 54.593 55.300 0.126 0.000 0.871 217 M CB 1.654 34.368 32.600 0.189 0.000 1.721 217 M HN 0.733 nan 8.290 nan 0.000 0.487 218 N N 0.658 119.421 118.700 0.104 0.000 2.104 218 N HA -0.133 4.607 4.740 0.000 0.000 0.190 218 N C 0.163 175.724 175.510 0.086 0.000 1.024 218 N CA 1.455 54.557 53.050 0.088 0.000 0.853 218 N CB 0.076 38.633 38.487 0.116 0.000 1.008 218 N HN 0.537 nan 8.380 nan 0.000 0.424 219 D N -2.059 118.414 120.400 0.123 0.000 2.479 219 D HA 0.060 4.700 4.640 0.000 0.000 0.218 219 D C -0.743 175.671 176.300 0.190 0.000 1.177 219 D CA -0.079 53.997 54.000 0.126 0.000 0.830 219 D CB 0.703 41.573 40.800 0.116 0.000 1.014 219 D HN 0.193 nan 8.370 nan 0.000 0.503 220 Y N 0.917 121.249 120.300 0.055 0.000 2.482 220 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 220 Y C -2.800 173.135 175.900 0.059 0.000 1.091 220 Y CA -1.849 56.287 58.100 0.060 0.000 1.027 220 Y CB 2.064 40.574 38.460 0.084 0.000 1.306 220 Y HN -0.229 nan 8.280 nan 0.000 0.446 221 P HA 0.232 nan 4.420 nan 0.000 0.274 221 P C -0.890 176.176 177.300 -0.390 0.000 1.246 221 P CA -0.393 62.089 63.100 -1.031 0.000 0.795 221 P CB 0.778 32.047 31.700 -0.718 0.000 1.006 222 S N 0.220 115.749 115.700 -0.285 0.000 2.579 222 S HA 0.060 4.530 4.470 0.000 0.000 0.275 222 S C 1.265 175.798 174.600 -0.111 0.000 1.345 222 S CA -0.330 57.795 58.200 -0.125 0.000 1.031 222 S CB -0.388 62.766 63.200 -0.077 0.000 0.892 222 S HN 0.296 nan 8.310 nan 0.000 0.529 223 I N 1.109 121.635 120.570 -0.072 0.000 2.614 223 I HA 0.043 4.213 4.170 0.000 0.000 0.258 223 I C 2.443 178.520 176.117 -0.067 0.000 1.189 223 I CA 1.250 62.508 61.300 -0.069 0.000 1.462 223 I CB -1.600 36.372 38.000 -0.047 0.000 1.092 223 I HN 0.755 nan 8.210 nan 0.000 0.442 224 A N 1.348 124.134 122.820 -0.056 0.000 1.902 224 A HA -0.199 4.122 4.320 0.000 0.000 0.217 224 A C 2.208 179.758 177.584 -0.056 0.000 1.181 224 A CA 1.967 53.976 52.037 -0.047 0.000 0.623 224 A CB -0.752 18.228 19.000 -0.034 0.000 0.818 224 A HN 0.489 nan 8.150 nan 0.000 0.443 225 N N -0.095 118.561 118.700 -0.073 0.000 2.171 225 N HA -0.019 4.721 4.740 0.000 0.000 0.184 225 N C 1.688 177.147 175.510 -0.084 0.000 1.021 225 N CA 1.274 54.280 53.050 -0.075 0.000 0.854 225 N CB -0.369 38.057 38.487 -0.101 0.000 0.994 225 N HN 0.546 nan 8.380 nan 0.000 0.426 226 I N 1.043 121.548 120.570 -0.109 0.000 2.208 226 I HA -0.251 3.919 4.170 0.000 0.000 0.245 226 I C 2.607 178.633 176.117 -0.151 0.000 1.097 226 I CA 0.954 62.173 61.300 -0.136 0.000 1.363 226 I CB -0.140 37.780 38.000 -0.134 0.000 1.051 226 I HN 0.094 nan 8.210 nan 0.000 0.413 227 R N 0.468 120.902 120.500 -0.110 0.000 2.082 227 R HA -0.233 4.107 4.340 0.000 0.000 0.234 227 R C 2.386 178.633 176.300 -0.088 0.000 1.136 227 R CA 2.000 58.042 56.100 -0.097 0.000 0.935 227 R CB -0.383 29.877 30.300 -0.067 0.000 0.842 227 R HN 0.467 nan 8.270 nan 0.000 0.430 228 Q N -0.512 119.250 119.800 -0.062 0.000 2.030 228 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 228 Q C 2.153 178.137 176.000 -0.026 0.000 0.986 228 Q CA 1.796 57.576 55.803 -0.038 0.000 0.843 228 Q CB -0.229 28.494 28.738 -0.025 0.000 0.904 228 Q HN 0.393 nan 8.270 nan 0.000 0.420 229 A N 0.696 123.501 122.820 -0.025 0.000 1.948 229 A HA -0.235 4.085 4.320 0.000 0.000 0.220 229 A C 2.043 179.657 177.584 0.049 0.000 1.177 229 A CA 1.718 53.779 52.037 0.040 0.000 0.636 229 A CB -0.543 18.499 19.000 0.070 0.000 0.815 229 A HN 0.333 nan 8.150 nan 0.000 0.449 230 M N -1.466 118.050 119.600 -0.140 0.000 2.200 230 M HA -0.177 4.303 4.480 0.000 0.000 0.265 230 M C 2.480 178.765 176.300 -0.026 0.000 1.066 230 M CA 1.440 56.634 55.300 -0.177 0.000 1.127 230 M CB -0.348 32.054 32.600 -0.330 0.000 1.379 230 M HN 0.509 nan 8.290 nan 0.000 0.420 231 Q N 0.512 120.287 119.800 -0.041 0.000 2.030 231 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 231 Q C 1.973 177.979 176.000 0.009 0.000 0.986 231 Q CA 1.649 57.439 55.803 -0.023 0.000 0.843 231 Q CB -0.103 28.617 28.738 -0.030 0.000 0.904 231 Q HN 0.468 nan 8.270 nan 0.000 0.420 232 K N 0.139 120.554 120.400 0.027 0.000 2.074 232 K HA -0.187 4.133 4.320 0.000 0.000 0.209 232 K C 2.014 178.645 176.600 0.051 0.000 1.048 232 K CA 1.306 57.614 56.287 0.036 0.000 0.926 232 K CB -0.142 32.385 32.500 0.044 0.000 0.713 232 K HN 0.199 nan 8.250 nan 0.000 0.444 233 I N 0.741 121.372 120.570 0.101 0.000 2.202 233 I HA -0.190 3.980 4.170 0.000 0.000 0.242 233 I C 2.357 178.514 176.117 0.067 0.000 1.091 233 I CA 1.095 62.459 61.300 0.106 0.000 1.368 233 I CB -1.036 37.093 38.000 0.215 0.000 1.058 233 I HN -0.068 nan 8.210 nan 0.000 0.410 234 V N 1.716 121.665 119.914 0.058 0.000 2.380 234 V HA -0.294 3.826 4.120 0.000 0.000 0.251 234 V C 2.769 178.865 176.094 0.003 0.000 1.063 234 V CA 1.947 64.258 62.300 0.019 0.000 1.055 234 V CB -1.094 30.720 31.823 -0.015 0.000 0.657 234 V HN 0.489 nan 8.190 nan 0.000 0.455 235 A N -0.709 122.113 122.820 0.004 0.000 2.066 235 A HA -0.031 4.289 4.320 0.000 0.000 0.218 235 A C 2.089 179.670 177.584 -0.005 0.000 1.157 235 A CA 1.076 53.111 52.037 -0.004 0.000 0.670 235 A CB -0.437 18.561 19.000 -0.003 0.000 0.804 235 A HN 0.549 nan 8.150 nan 0.000 0.453 236 L N -0.829 120.393 121.223 -0.002 0.000 2.362 236 L HA 0.008 4.348 4.340 0.000 0.000 0.219 236 L C 1.089 177.949 176.870 -0.018 0.000 1.134 236 L CA 0.909 55.742 54.840 -0.011 0.000 0.807 236 L CB -0.190 41.861 42.059 -0.014 0.000 0.927 236 L HN 0.458 nan 8.230 nan 0.000 0.447 237 S N -1.680 114.010 115.700 -0.016 0.000 2.552 237 S HA 0.355 4.825 4.470 0.000 0.000 0.272 237 S C -2.372 172.218 174.600 -0.017 0.000 1.150 237 S CA -0.870 57.318 58.200 -0.020 0.000 0.849 237 S CB 1.747 64.930 63.200 -0.028 0.000 1.113 237 S HN -0.165 nan 8.310 nan 0.000 0.458 238 P HA 0.178 nan 4.420 nan 0.000 0.255 238 P C 0.749 178.040 177.300 -0.015 0.000 1.248 238 P CA 0.502 63.593 63.100 -0.015 0.000 0.807 238 P CB 0.004 31.696 31.700 -0.013 0.000 1.150 239 T N -4.590 109.954 114.554 -0.017 0.000 2.966 239 T HA 0.153 4.503 4.350 0.000 0.000 0.254 239 T C 0.569 175.257 174.700 -0.020 0.000 0.961 239 T CA -0.284 61.807 62.100 -0.016 0.000 0.915 239 T CB -0.598 68.261 68.868 -0.015 0.000 1.186 239 T HN -0.152 nan 8.240 nan 0.000 0.505 240 L N 3.055 124.263 121.223 -0.025 0.000 2.640 240 L HA 0.214 4.554 4.340 0.000 0.000 0.280 240 L C 0.167 177.032 176.870 -0.007 0.000 1.229 240 L CA 0.625 55.447 54.840 -0.029 0.000 0.919 240 L CB -0.125 41.923 42.059 -0.019 0.000 1.168 240 L HN 0.205 nan 8.230 nan 0.000 0.496 241 K N 5.226 125.615 120.400 -0.018 0.000 2.098 241 K HA 0.553 4.873 4.320 0.000 0.000 0.261 241 K C -0.734 175.970 176.600 0.172 0.000 0.987 241 K CA -0.715 55.606 56.287 0.058 0.000 0.916 241 K CB 1.317 33.864 32.500 0.078 0.000 1.039 241 K HN 0.380 nan 8.250 nan 0.000 0.455 242 I N 2.063 122.768 120.570 0.226 0.000 2.433 242 I HA 0.344 4.514 4.170 0.000 0.000 0.292 242 I C -0.431 175.941 176.117 0.425 0.000 1.001 242 I CA -0.596 60.910 61.300 0.344 0.000 1.119 242 I CB 1.436 39.588 38.000 0.253 0.000 1.289 242 I HN 0.589 nan 8.210 nan 0.000 0.438 243 K N 6.401 127.038 120.400 0.395 0.000 2.507 243 K HA 0.580 4.900 4.320 0.000 0.000 0.251 243 K C -1.345 175.284 176.600 0.048 0.000 0.943 243 K CA -0.558 55.810 56.287 0.135 0.000 0.794 243 K CB 2.149 34.538 32.500 -0.186 0.000 1.188 243 K HN 0.520 nan 8.250 nan 0.000 0.428 244 I N 4.742 125.241 120.570 -0.118 0.000 2.301 244 I HA 0.041 4.211 4.170 0.000 0.000 0.292 244 I C 1.384 177.392 176.117 -0.181 0.000 1.046 244 I CA -0.131 61.090 61.300 -0.132 0.000 1.282 244 I CB 1.439 39.279 38.000 -0.267 0.000 1.409 244 I HN 0.840 nan 8.210 nan 0.000 0.484 245 T N 0.619 115.059 114.554 -0.190 0.000 3.010 245 T HA 0.011 4.361 4.350 0.000 0.000 0.252 245 T C 0.815 175.364 174.700 -0.252 0.000 1.047 245 T CA 0.289 62.229 62.100 -0.267 0.000 1.140 245 T CB -0.019 68.661 68.868 -0.313 0.000 0.885 245 T HN 0.623 nan 8.240 nan 0.000 0.464 246 C N 2.583 121.667 119.300 -0.360 0.000 2.955 246 C HA 0.618 5.078 4.460 0.000 0.000 0.229 246 C C -0.046 174.741 174.990 -0.339 0.000 1.842 246 C CA -1.552 57.201 59.018 -0.442 0.000 1.539 246 C CB -1.421 25.603 27.740 -1.193 0.000 2.869 246 C HN 0.581 nan 8.230 nan 0.000 0.503 247 L N 3.756 124.911 121.223 -0.114 0.000 2.559 247 L HA 0.384 4.724 4.340 0.000 0.000 0.274 247 L C -0.284 176.662 176.870 0.126 0.000 1.205 247 L CA 1.473 56.282 54.840 -0.052 0.000 0.907 247 L CB 0.014 42.077 42.059 0.006 0.000 1.153 247 L HN 0.669 nan 8.230 nan 0.000 0.490 248 D N 3.079 123.533 120.400 0.090 0.000 2.654 248 D HA 0.477 5.117 4.640 0.000 0.000 0.231 248 D C -1.457 174.878 176.300 0.058 0.000 1.239 248 D CA -0.567 53.566 54.000 0.221 0.000 0.790 248 D CB 1.452 42.505 40.800 0.421 0.000 1.480 248 D HN 0.212 nan 8.370 nan 0.000 0.442 249 V N 1.005 120.952 119.914 0.055 0.000 2.380 249 V HA 0.450 4.571 4.120 0.000 0.000 0.286 249 V C 0.029 176.181 176.094 0.096 0.000 1.015 249 V CA -0.784 61.505 62.300 -0.019 0.000 0.834 249 V CB 1.108 32.788 31.823 -0.238 0.000 1.009 249 V HN 0.424 nan 8.190 nan 0.000 0.428 250 R N 3.568 124.109 120.500 0.068 0.000 2.389 250 R HA 0.401 4.741 4.340 0.000 0.000 0.295 250 R C 1.037 177.442 176.300 0.175 0.000 1.075 250 R CA -0.332 55.826 56.100 0.096 0.000 1.005 250 R CB 0.889 31.172 30.300 -0.029 0.000 0.987 250 R HN 0.657 nan 8.270 nan 0.000 0.452 251 L N 1.481 122.862 121.223 0.263 0.000 2.240 251 L HA 0.013 4.353 4.340 0.000 0.000 0.211 251 L C 0.260 177.314 176.870 0.308 0.000 1.106 251 L CA 0.676 55.690 54.840 0.291 0.000 0.793 251 L CB -0.327 41.938 42.059 0.342 0.000 0.927 251 L HN 0.524 nan 8.230 nan 0.000 0.446 252 N N 1.818 120.699 118.700 0.301 0.000 2.426 252 N HA 0.123 4.863 4.740 0.000 0.000 0.275 252 N C -0.681 174.917 175.510 0.146 0.000 1.019 252 N CA 0.002 53.177 53.050 0.208 0.000 0.941 252 N CB 1.065 39.632 38.487 0.133 0.000 1.123 252 N HN -0.015 nan 8.380 nan 0.000 0.486 253 N N 3.256 121.991 118.700 0.058 0.000 2.511 253 N HA 0.296 5.036 4.740 0.000 0.000 0.249 253 N C -2.174 173.254 175.510 -0.138 0.000 0.971 253 N CA -1.961 51.088 53.050 -0.002 0.000 0.938 253 N CB 1.589 40.115 38.487 0.065 0.000 1.131 253 N HN 0.281 nan 8.380 nan 0.000 0.505 254 P HA 0.090 nan 4.420 nan 0.000 0.255 254 P C -0.235 176.795 177.300 -0.450 0.000 1.248 254 P CA 0.398 63.222 63.100 -0.460 0.000 0.807 254 P CB 0.035 31.398 31.700 -0.562 0.000 1.150 255 Y N 0.365 120.651 120.300 -0.024 0.000 2.467 255 Y HA 0.081 4.631 4.550 0.000 0.000 0.250 255 Y C 1.745 177.605 175.900 -0.067 0.000 1.155 255 Y CA -0.313 57.757 58.100 -0.051 0.000 1.249 255 Y CB -0.639 37.773 38.460 -0.080 0.000 1.146 255 Y HN -0.012 nan 8.280 nan 0.000 0.524 256 D N -0.651 119.781 120.400 0.053 0.000 2.348 256 D HA 0.018 4.658 4.640 0.000 0.000 0.216 256 D C 1.984 178.293 176.300 0.014 0.000 0.970 256 D CA 1.005 55.018 54.000 0.022 0.000 0.889 256 D CB -0.407 40.401 40.800 0.013 0.000 0.912 256 D HN 0.295 nan 8.370 nan 0.000 0.524 257 G N 0.246 109.052 108.800 0.011 0.000 2.153 257 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 257 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 257 G C -0.048 174.848 174.900 -0.007 0.000 0.994 257 G CA 0.210 45.313 45.100 0.005 0.000 0.698 257 G HN 0.647 nan 8.290 nan 0.000 0.521 258 N N -0.034 118.656 118.700 -0.017 0.000 2.491 258 N HA 0.494 5.234 4.740 0.000 0.000 0.274 258 N C 1.013 176.497 175.510 -0.043 0.000 1.023 258 N CA 0.109 53.144 53.050 -0.026 0.000 0.902 258 N CB 1.481 39.954 38.487 -0.022 0.000 1.267 258 N HN 0.292 nan 8.380 nan 0.000 0.503 259 S N 1.027 116.699 115.700 -0.046 0.000 2.575 259 S HA 0.068 4.539 4.470 0.000 0.000 0.215 259 S C 1.071 175.630 174.600 -0.069 0.000 0.966 259 S CA 0.028 58.193 58.200 -0.060 0.000 0.911 259 S CB 0.069 63.237 63.200 -0.052 0.000 0.780 259 S HN 0.319 nan 8.310 nan 0.000 0.514 260 S N 3.206 118.868 115.700 -0.064 0.000 2.489 260 S HA 0.024 4.494 4.470 0.000 0.000 0.228 260 S C 1.374 175.909 174.600 -0.109 0.000 0.995 260 S CA 0.791 58.947 58.200 -0.073 0.000 0.934 260 S CB -0.288 62.880 63.200 -0.053 0.000 0.771 260 S HN 0.904 nan 8.310 nan 0.000 0.522 261 N N 0.953 119.582 118.700 -0.119 0.000 2.251 261 N HA 0.082 4.822 4.740 0.000 0.000 0.217 261 N C -1.250 174.106 175.510 -0.256 0.000 1.124 261 N CA -0.169 52.776 53.050 -0.174 0.000 0.843 261 N CB -0.093 38.329 38.487 -0.107 0.000 1.024 261 N HN 0.018 nan 8.380 nan 0.000 0.501 262 D N 0.676 120.948 120.400 -0.213 0.000 2.198 262 D HA 0.143 4.783 4.640 0.000 0.000 0.245 262 D C -0.614 175.570 176.300 -0.193 0.000 1.079 262 D CA -0.228 53.670 54.000 -0.171 0.000 0.854 262 D CB 0.636 41.378 40.800 -0.097 0.000 1.148 262 D HN 0.117 nan 8.370 nan 0.000 0.456 263 Y N 0.752 121.096 120.300 0.074 0.000 2.452 263 Y HA 0.138 4.688 4.550 0.000 0.000 0.348 263 Y C 1.833 177.799 175.900 0.111 0.000 0.985 263 Y CA -0.315 57.861 58.100 0.127 0.000 1.214 263 Y CB 0.725 39.340 38.460 0.259 0.000 1.136 263 Y HN 0.258 nan 8.280 nan 0.000 0.523 264 T N -1.483 113.169 114.554 0.164 0.000 3.105 264 T HA 0.141 4.491 4.350 0.000 0.000 0.253 264 T C 0.215 174.956 174.700 0.069 0.000 1.047 264 T CA -0.299 61.841 62.100 0.067 0.000 0.944 264 T CB -0.112 68.761 68.868 0.009 0.000 1.016 264 T HN 0.434 nan 8.240 nan 0.000 0.544 265 N N 0.752 119.546 118.700 0.157 0.000 2.258 265 N HA 0.356 5.096 4.740 0.000 0.000 0.299 265 N C 0.574 176.219 175.510 0.226 0.000 1.047 265 N CA -0.570 52.558 53.050 0.130 0.000 0.814 265 N CB 2.282 40.837 38.487 0.114 0.000 1.413 265 N HN -0.036 nan 8.380 nan 0.000 0.478 266 R N 2.193 122.773 120.500 0.134 0.000 2.159 266 R HA 0.052 4.392 4.340 0.000 0.000 0.237 266 R C 0.841 177.351 176.300 0.350 0.000 1.131 266 R CA 1.628 57.841 56.100 0.187 0.000 0.982 266 R CB -0.012 30.314 30.300 0.044 0.000 0.868 266 R HN 0.551 nan 8.270 nan 0.000 0.453 267 N N 0.420 119.244 118.700 0.207 0.000 2.416 267 N HA -0.083 4.657 4.740 0.000 0.000 0.177 267 N C 0.597 176.139 175.510 0.054 0.000 1.036 267 N CA 0.882 54.008 53.050 0.128 0.000 0.901 267 N CB -0.084 38.448 38.487 0.075 0.000 0.976 267 N HN 0.229 nan 8.380 nan 0.000 0.444 268 D N 0.491 120.940 120.400 0.080 0.000 2.126 268 D HA -0.119 4.521 4.640 0.000 0.000 0.190 268 D C 0.640 176.695 176.300 -0.409 0.000 1.001 268 D CA 1.052 55.016 54.000 -0.060 0.000 0.841 268 D CB -0.109 40.757 40.800 0.111 0.000 0.949 268 D HN 0.250 nan 8.370 nan 0.000 0.446 269 c N 0.230 118.307 118.600 -0.871 0.000 2.660 269 c HA 0.657 5.227 4.570 0.000 0.000 0.265 269 c C 1.761 175.287 174.090 -0.940 0.000 1.573 269 c CA -0.776 54.826 56.329 -1.211 0.000 1.751 269 c CB -0.548 40.750 42.510 -2.020 0.000 3.033 269 c HN 0.271 nan 8.230 nan 0.000 0.511 270 A N 0.289 122.893 122.820 -0.360 0.000 1.970 270 A HA 0.103 4.423 4.320 0.000 0.000 0.216 270 A C 1.756 179.279 177.584 -0.101 0.000 1.170 270 A CA 1.862 53.853 52.037 -0.077 0.000 0.645 270 A CB 0.036 19.078 19.000 0.069 0.000 0.816 270 A HN 0.395 nan 8.150 nan 0.000 0.447 271 V N -2.388 117.439 119.914 -0.145 0.000 3.054 271 V HA 0.279 4.399 4.120 0.000 0.000 0.227 271 V C 0.726 176.737 176.094 -0.138 0.000 1.252 271 V CA 1.005 63.242 62.300 -0.104 0.000 1.279 271 V CB 0.515 32.299 31.823 -0.064 0.000 1.118 271 V HN 0.384 nan 8.190 nan 0.000 0.504 272 S N -0.461 115.142 115.700 -0.162 0.000 2.546 272 S HA 0.659 5.129 4.470 0.000 0.000 0.272 272 S C -1.246 173.238 174.600 -0.193 0.000 1.140 272 S CA -0.154 57.952 58.200 -0.157 0.000 0.920 272 S CB 1.408 64.552 63.200 -0.092 0.000 1.083 272 S HN 0.974 nan 8.310 nan 0.000 0.476 273 c N 2.377 120.852 118.600 -0.208 0.000 3.289 273 c HA 0.786 5.356 4.570 0.000 0.000 0.354 273 c C 1.648 175.660 174.090 -0.129 0.000 1.201 273 c CA -0.051 56.160 56.329 -0.196 0.000 1.199 273 c CB 0.478 42.736 42.510 -0.422 0.000 1.511 273 c HN 1.342 nan 8.230 nan 0.000 0.506 274 A N 1.999 124.815 122.820 -0.006 0.000 1.927 274 A HA 0.060 4.380 4.320 0.000 0.000 0.220 274 A C 2.232 179.841 177.584 0.042 0.000 1.185 274 A CA 3.236 55.299 52.037 0.043 0.000 0.639 274 A CB -1.420 17.643 19.000 0.104 0.000 0.820 274 A HN 2.334 nan 8.150 nan 0.000 0.451 275 G N -0.484 108.347 108.800 0.052 0.000 2.442 275 G HA2 -0.177 3.784 3.960 0.000 0.000 0.219 275 G HA3 -0.177 3.784 3.960 0.000 0.000 0.219 275 G C 1.502 176.386 174.900 -0.028 0.000 1.141 275 G CA 1.034 46.163 45.100 0.048 0.000 0.763 275 G HN 0.474 nan 8.290 nan 0.000 0.554 276 L N 0.295 121.441 121.223 -0.129 0.000 2.141 276 L HA -0.022 4.318 4.340 0.000 0.000 0.209 276 L C 2.335 179.192 176.870 -0.023 0.000 1.094 276 L CA 0.936 55.721 54.840 -0.091 0.000 0.763 276 L CB -0.276 41.682 42.059 -0.169 0.000 0.908 276 L HN 0.117 nan 8.230 nan 0.000 0.437 277 D N -0.194 120.195 120.400 -0.019 0.000 2.137 277 D HA -0.155 4.485 4.640 0.000 0.000 0.202 277 D C 2.203 178.523 176.300 0.034 0.000 0.970 277 D CA 0.803 54.806 54.000 0.005 0.000 0.837 277 D CB -0.058 40.742 40.800 0.001 0.000 0.981 277 D HN 0.057 nan 8.370 nan 0.000 0.475 278 R N 1.458 121.985 120.500 0.045 0.000 2.120 278 R HA -0.111 4.229 4.340 0.000 0.000 0.234 278 R C 1.965 178.314 176.300 0.082 0.000 1.123 278 R CA 1.395 57.532 56.100 0.062 0.000 0.975 278 R CB -0.664 29.680 30.300 0.073 0.000 0.866 278 R HN 0.199 nan 8.270 nan 0.000 0.446 279 Q N 0.196 120.056 119.800 0.100 0.000 2.224 279 Q HA -0.186 4.154 4.340 0.000 0.000 0.203 279 Q C 1.806 177.938 176.000 0.220 0.000 0.970 279 Q CA 1.722 57.626 55.803 0.168 0.000 0.865 279 Q CB -0.073 28.781 28.738 0.194 0.000 0.922 279 Q HN 0.405 nan 8.270 nan 0.000 0.445 280 K N -0.247 120.230 120.400 0.128 0.000 2.057 280 K HA -0.110 4.210 4.320 0.000 0.000 0.206 280 K C 1.903 178.570 176.600 0.111 0.000 1.050 280 K CA 1.137 57.486 56.287 0.104 0.000 0.935 280 K CB -0.196 32.330 32.500 0.043 0.000 0.715 280 K HN 0.219 nan 8.250 nan 0.000 0.439 281 A N 1.371 124.241 122.820 0.083 0.000 1.930 281 A HA -0.142 4.178 4.320 0.000 0.000 0.217 281 A C 2.098 179.724 177.584 0.070 0.000 1.175 281 A CA 1.422 53.497 52.037 0.065 0.000 0.627 281 A CB -0.469 18.559 19.000 0.046 0.000 0.815 281 A HN 0.316 nan 8.150 nan 0.000 0.443 282 R N -1.159 119.388 120.500 0.079 0.000 2.066 282 R HA -0.106 4.234 4.340 0.000 0.000 0.232 282 R C 1.749 178.062 176.300 0.022 0.000 1.131 282 R CA 1.823 57.942 56.100 0.032 0.000 0.955 282 R CB -1.072 29.233 30.300 0.009 0.000 0.851 282 R HN 0.540 nan 8.270 nan 0.000 0.432 283 Y N 0.698 121.009 120.300 0.018 0.000 2.181 283 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 283 Y C 2.354 178.254 175.900 0.000 0.000 1.146 283 Y CA 2.128 60.234 58.100 0.010 0.000 1.164 283 Y CB -0.187 38.277 38.460 0.006 0.000 0.982 283 Y HN 0.122 nan 8.280 nan 0.000 0.515 284 K N 0.763 121.262 120.400 0.164 0.000 2.002 284 K HA -0.260 4.060 4.320 0.000 0.000 0.209 284 K C 2.114 178.751 176.600 0.062 0.000 1.048 284 K CA 1.972 58.312 56.287 0.089 0.000 0.930 284 K CB -0.241 32.295 32.500 0.059 0.000 0.714 284 K HN 0.547 nan 8.250 nan 0.000 0.438 285 E N 0.571 120.798 120.200 0.045 0.000 2.153 285 E HA -0.206 4.144 4.350 0.000 0.000 0.194 285 E C 1.981 178.590 176.600 0.015 0.000 0.988 285 E CA 1.280 57.694 56.400 0.023 0.000 0.811 285 E CB -0.319 29.388 29.700 0.010 0.000 0.746 285 E HN 0.406 nan 8.360 nan 0.000 0.466 286 I N 1.214 121.790 120.570 0.009 0.000 2.163 286 I HA -0.221 3.949 4.170 0.000 0.000 0.240 286 I C 2.525 178.664 176.117 0.037 0.000 1.081 286 I CA 0.789 62.084 61.300 -0.009 0.000 1.353 286 I CB -0.225 37.739 38.000 -0.060 0.000 1.054 286 I HN 0.026 nan 8.210 nan 0.000 0.407 287 V N 0.557 120.511 119.914 0.066 0.000 2.332 287 V HA -0.321 3.799 4.120 0.000 0.000 0.248 287 V C 2.457 178.632 176.094 0.135 0.000 1.055 287 V CA 1.848 64.213 62.300 0.108 0.000 1.038 287 V CB -0.782 31.107 31.823 0.111 0.000 0.651 287 V HN 0.473 nan 8.190 nan 0.000 0.450 288 Q N -0.359 119.492 119.800 0.085 0.000 2.061 288 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 288 Q C 2.456 178.486 176.000 0.050 0.000 0.984 288 Q CA 1.875 57.716 55.803 0.064 0.000 0.846 288 Q CB -0.438 28.323 28.738 0.038 0.000 0.902 288 Q HN 0.684 nan 8.270 nan 0.000 0.421 289 A N 0.121 122.963 122.820 0.036 0.000 1.940 289 A HA -0.241 4.080 4.320 0.000 0.000 0.219 289 A C 1.883 179.473 177.584 0.010 0.000 1.176 289 A CA 1.509 53.548 52.037 0.004 0.000 0.631 289 A CB -0.865 18.124 19.000 -0.018 0.000 0.814 289 A HN 0.541 nan 8.150 nan 0.000 0.446 290 Y N 0.398 120.650 120.300 -0.081 0.000 2.145 290 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 290 Y C 2.001 177.842 175.900 -0.098 0.000 1.145 290 Y CA 1.825 59.860 58.100 -0.108 0.000 1.148 290 Y CB -0.299 38.099 38.460 -0.103 0.000 0.981 290 Y HN 0.211 nan 8.280 nan 0.000 0.507 291 L N -0.084 121.153 121.223 0.024 0.000 2.046 291 L HA -0.229 4.111 4.340 0.000 0.000 0.208 291 L C 2.278 179.088 176.870 -0.099 0.000 1.077 291 L CA 1.946 56.759 54.840 -0.046 0.000 0.747 291 L CB -0.520 41.588 42.059 0.082 0.000 0.896 291 L HN 0.306 nan 8.230 nan 0.000 0.432 292 E N -0.812 119.348 120.200 -0.066 0.000 2.158 292 E HA -0.130 4.220 4.350 0.000 0.000 0.191 292 E C 2.214 178.755 176.600 -0.098 0.000 0.982 292 E CA 0.780 57.141 56.400 -0.066 0.000 0.823 292 E CB 0.163 29.840 29.700 -0.038 0.000 0.766 292 E HN 0.241 nan 8.360 nan 0.000 0.468 293 V N 0.812 120.647 119.914 -0.133 0.000 2.725 293 V HA -0.034 4.087 4.120 0.000 0.000 0.247 293 V C 0.740 176.722 176.094 -0.188 0.000 1.058 293 V CA 0.623 62.839 62.300 -0.140 0.000 1.080 293 V CB 0.600 32.343 31.823 -0.133 0.000 0.713 293 V HN -0.033 nan 8.190 nan 0.000 0.465 294 V N 2.530 122.256 119.914 -0.315 0.000 2.370 294 V HA 0.338 4.458 4.120 0.000 0.000 0.279 294 V C -2.402 173.521 176.094 -0.285 0.000 1.029 294 V CA -1.951 60.135 62.300 -0.356 0.000 0.870 294 V CB 1.083 32.520 31.823 -0.643 0.000 0.984 294 V HN 0.298 nan 8.190 nan 0.000 0.451 295 P HA 0.243 nan 4.420 nan 0.000 0.271 295 P C -2.657 174.580 177.300 -0.105 0.000 1.218 295 P CA -1.358 61.675 63.100 -0.112 0.000 0.780 295 P CB -0.057 31.600 31.700 -0.072 0.000 0.901 296 P HA 0.084 nan 4.420 nan 0.000 0.268 296 P C 1.003 178.301 177.300 -0.003 0.000 1.205 296 P CA 1.192 64.284 63.100 -0.013 0.000 0.771 296 P CB 0.170 31.883 31.700 0.020 0.000 0.858 297 G N 2.636 111.450 108.800 0.024 0.000 2.217 297 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 297 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 297 G C 0.871 175.782 174.900 0.017 0.000 0.990 297 G CA -0.172 44.945 45.100 0.029 0.000 0.627 297 G HN 0.548 nan 8.290 nan 0.000 0.522 298 R N -0.196 120.294 120.500 -0.017 0.000 2.565 298 R HA 0.225 4.565 4.340 0.000 0.000 0.347 298 R C 0.448 176.730 176.300 -0.030 0.000 1.010 298 R CA -0.435 55.653 56.100 -0.020 0.000 1.126 298 R CB 0.562 30.837 30.300 -0.042 0.000 1.331 298 R HN 0.208 nan 8.270 nan 0.000 0.552 299 R N 0.370 120.837 120.500 -0.054 0.000 2.248 299 R HA 0.152 4.493 4.340 0.000 0.000 0.337 299 R C 1.108 177.463 176.300 0.090 0.000 1.106 299 R CA -0.153 55.889 56.100 -0.097 0.000 0.959 299 R CB 0.999 31.070 30.300 -0.381 0.000 1.075 299 R HN 0.147 nan 8.270 nan 0.000 0.480 300 G N 1.698 110.622 108.800 0.205 0.000 2.484 300 G HA2 0.181 4.141 3.960 0.000 0.000 0.218 300 G HA3 0.181 4.141 3.960 0.000 0.000 0.218 300 G C 0.614 175.601 174.900 0.145 0.000 1.130 300 G CA 0.650 45.903 45.100 0.255 0.000 0.784 300 G HN 0.847 nan 8.290 nan 0.000 0.543 301 G N -1.184 107.689 108.800 0.122 0.000 2.392 301 G HA2 0.117 4.077 3.960 0.000 0.000 0.677 301 G HA3 0.117 4.077 3.960 0.000 0.000 0.677 301 G C -1.212 173.635 174.900 -0.089 0.000 1.334 301 G CA -0.742 44.458 45.100 0.167 0.000 0.961 301 G HN 0.410 nan 8.290 nan 0.000 0.616 302 I N 0.666 121.233 120.570 -0.005 0.000 2.466 302 I HA 0.559 4.729 4.170 0.000 0.000 0.289 302 I C -0.101 176.011 176.117 -0.008 0.000 1.026 302 I CA -0.686 60.536 61.300 -0.130 0.000 1.078 302 I CB 2.533 40.470 38.000 -0.104 0.000 1.249 302 I HN 0.489 nan 8.210 nan 0.000 0.429 303 T N 5.148 119.677 114.554 -0.042 0.000 2.848 303 T HA 0.423 4.773 4.350 0.000 0.000 0.285 303 T C -0.415 174.327 174.700 0.070 0.000 0.995 303 T CA -0.412 61.693 62.100 0.007 0.000 0.970 303 T CB 2.219 71.062 68.868 -0.040 0.000 0.976 303 T HN 0.129 nan 8.240 nan 0.000 0.441 304 V N 3.503 123.474 119.914 0.096 0.000 2.465 304 V HA 0.253 4.374 4.120 0.000 0.000 0.279 304 V C 0.062 176.264 176.094 0.179 0.000 1.045 304 V CA -0.780 61.625 62.300 0.175 0.000 0.938 304 V CB 1.395 33.343 31.823 0.208 0.000 0.986 304 V HN 0.888 nan 8.190 nan 0.000 0.467 305 W N 6.230 127.541 121.300 0.017 0.000 1.303 305 W HA 0.470 5.130 4.660 0.000 0.000 0.478 305 W C 0.581 177.137 176.519 0.061 0.000 0.604 305 W CA 0.574 57.931 57.345 0.019 0.000 2.319 305 W CB 0.124 29.649 29.460 0.109 0.000 1.443 305 W HN 0.849 nan 8.180 nan 0.000 0.249 306 G N 1.116 109.805 108.800 -0.184 0.000 2.375 306 G HA2 -0.156 3.804 3.960 0.000 0.000 0.663 306 G HA3 -0.156 3.804 3.960 0.000 0.000 0.663 306 G C -0.120 174.737 174.900 -0.072 0.000 1.391 306 G CA -0.793 44.199 45.100 -0.180 0.000 0.949 306 G HN 0.189 nan 8.290 nan 0.000 0.646 307 I N 1.075 121.593 120.570 -0.087 0.000 2.272 307 I HA 0.363 4.533 4.170 0.000 0.000 0.235 307 I C 1.803 178.019 176.117 0.165 0.000 1.071 307 I CA 1.430 62.739 61.300 0.016 0.000 1.374 307 I CB -0.280 37.664 38.000 -0.095 0.000 1.121 307 I HN 0.819 nan 8.210 nan 0.000 0.420 308 A N 0.195 123.057 122.820 0.069 0.000 2.340 308 A HA 0.275 4.595 4.320 0.000 0.000 0.331 308 A C 0.247 177.862 177.584 0.052 0.000 1.140 308 A CA -0.539 51.563 52.037 0.109 0.000 0.801 308 A CB 0.824 19.846 19.000 0.038 0.000 1.234 308 A HN 0.241 nan 8.150 nan 0.000 0.469 309 D N 1.694 122.158 120.400 0.107 0.000 2.192 309 D HA -0.170 4.470 4.640 0.000 0.000 0.189 309 D C -0.671 175.498 176.300 -0.219 0.000 1.007 309 D CA 2.571 56.640 54.000 0.115 0.000 0.859 309 D CB -1.058 39.918 40.800 0.294 0.000 0.936 309 D HN 0.504 nan 8.370 nan 0.000 0.447 310 P HA -0.093 nan 4.420 nan 0.000 0.225 310 P C 0.430 177.392 177.300 -0.563 0.000 1.148 310 P CA 1.134 63.503 63.100 -1.218 0.000 0.779 310 P CB 0.119 31.362 31.700 -0.762 0.000 0.780 311 D N -0.434 119.806 120.400 -0.267 0.000 2.289 311 D HA -0.023 4.617 4.640 0.000 0.000 0.207 311 D C 1.007 177.283 176.300 -0.040 0.000 0.966 311 D CA 0.566 54.480 54.000 -0.143 0.000 0.868 311 D CB -0.474 40.253 40.800 -0.122 0.000 0.943 311 D HN 0.112 nan 8.370 nan 0.000 0.514 312 S N 1.281 116.993 115.700 0.021 0.000 2.560 312 S HA -0.030 4.440 4.470 0.000 0.000 0.284 312 S C 1.356 176.104 174.600 0.246 0.000 1.327 312 S CA -0.692 57.620 58.200 0.187 0.000 1.055 312 S CB 0.414 63.734 63.200 0.201 0.000 0.868 312 S HN 0.365 nan 8.310 nan 0.000 0.506 313 W N 5.382 126.749 121.300 0.111 0.000 2.525 313 W HA 0.030 4.691 4.660 0.000 0.000 0.259 313 W C 0.323 176.903 176.519 0.101 0.000 1.253 313 W CA 0.434 57.841 57.345 0.103 0.000 1.262 313 W CB -0.880 28.659 29.460 0.132 0.000 1.122 313 W HN 0.560 nan 8.180 nan 0.000 0.607 314 L N 0.261 121.217 121.223 -0.445 0.000 2.700 314 L HA 0.063 4.403 4.340 0.000 0.000 0.234 314 L C 2.002 178.805 176.870 -0.112 0.000 1.156 314 L CA -0.390 54.140 54.840 -0.516 0.000 0.946 314 L CB -0.815 40.778 42.059 -0.776 0.000 1.216 314 L HN -0.218 nan 8.230 nan 0.000 0.493 315 Y N 1.373 121.586 120.300 -0.145 0.000 2.241 315 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 315 Y C 0.672 176.445 175.900 -0.211 0.000 1.166 315 Y CA 0.779 58.782 58.100 -0.162 0.000 1.203 315 Y CB 0.120 38.515 38.460 -0.109 0.000 0.977 315 Y HN -0.004 nan 8.280 nan 0.000 0.529 316 T N 2.514 116.991 114.554 -0.128 0.000 2.928 316 T HA 0.343 4.693 4.350 0.000 0.000 0.296 316 T C -1.601 173.046 174.700 -0.089 0.000 1.000 316 T CA -0.665 61.316 62.100 -0.199 0.000 0.989 316 T CB 1.269 70.047 68.868 -0.150 0.000 1.005 316 T HN 0.332 nan 8.240 nan 0.000 0.442 317 H N 1.968 120.897 119.070 -0.236 0.000 3.029 317 H HA 0.363 4.919 4.556 0.000 0.000 0.358 317 H C -0.609 174.613 175.328 -0.177 0.000 1.129 317 H CA -0.875 55.044 56.048 -0.215 0.000 1.230 317 H CB 1.073 30.661 29.762 -0.290 0.000 1.827 317 H HN 0.410 nan 8.280 nan 0.000 0.530 318 Q N 1.726 121.449 119.800 -0.128 0.000 2.481 318 Q HA -0.276 4.065 4.340 0.000 0.000 0.272 318 Q C -0.130 175.746 176.000 -0.206 0.000 1.157 318 Q CA 1.220 56.928 55.803 -0.158 0.000 0.935 318 Q CB -2.099 26.510 28.738 -0.216 0.000 1.338 318 Q HN 1.038 nan 8.270 nan 0.000 0.494 319 N N -1.635 116.955 118.700 -0.184 0.000 2.741 319 N HA -0.227 4.513 4.740 0.000 0.000 0.251 319 N C -0.581 174.798 175.510 -0.220 0.000 1.112 319 N CA 1.179 54.127 53.050 -0.168 0.000 0.750 319 N CB -0.543 37.875 38.487 -0.116 0.000 1.119 319 N HN 0.403 nan 8.380 nan 0.000 0.561 320 L N -0.056 120.965 121.223 -0.337 0.000 2.333 320 L HA 0.681 5.021 4.340 0.000 0.000 0.269 320 L C -2.116 174.490 176.870 -0.439 0.000 1.010 320 L CA -1.908 52.717 54.840 -0.358 0.000 0.818 320 L CB 1.891 43.697 42.059 -0.421 0.000 1.306 320 L HN -0.201 nan 8.230 nan 0.000 0.430 321 P HA 0.279 nan 4.420 nan 0.000 0.281 321 P C -1.570 175.199 177.300 -0.885 0.000 1.249 321 P CA -0.303 62.366 63.100 -0.719 0.000 0.810 321 P CB 2.048 33.310 31.700 -0.730 0.000 1.008 322 D N 0.733 120.500 120.400 -1.056 0.000 2.583 322 D HA 0.311 4.951 4.640 0.000 0.000 0.248 322 D C -1.086 174.797 176.300 -0.695 0.000 1.209 322 D CA -0.143 53.438 54.000 -0.698 0.000 0.848 322 D CB 1.715 42.497 40.800 -0.030 0.000 1.431 322 D HN 0.392 nan 8.370 nan 0.000 0.436 323 W N 2.398 123.738 121.300 0.066 0.000 1.890 323 W HA 0.232 4.892 4.660 0.000 0.000 0.293 323 W C -2.157 174.447 176.519 0.142 0.000 0.895 323 W CA -1.273 56.144 57.345 0.121 0.000 1.968 323 W CB 1.215 30.705 29.460 0.050 0.000 2.198 323 W HN 0.207 nan 8.180 nan 0.000 0.401 324 P HA -0.065 nan 4.420 nan 0.000 0.233 324 P C 0.606 178.118 177.300 0.352 0.000 1.167 324 P CA 1.295 64.565 63.100 0.283 0.000 0.770 324 P CB 0.745 32.562 31.700 0.195 0.000 0.837 325 L N -2.025 119.381 121.223 0.306 0.000 2.491 325 L HA 0.341 4.682 4.340 0.000 0.000 0.264 325 L C 1.829 178.764 176.870 0.108 0.000 1.053 325 L CA -1.065 53.933 54.840 0.263 0.000 0.858 325 L CB 0.280 42.483 42.059 0.240 0.000 1.519 325 L HN -0.318 nan 8.230 nan 0.000 0.508 326 L N -0.683 120.538 121.223 -0.002 0.000 2.270 326 L HA 0.101 4.441 4.340 0.000 0.000 0.210 326 L C -0.204 176.420 176.870 -0.409 0.000 1.104 326 L CA 0.868 55.544 54.840 -0.272 0.000 0.804 326 L CB -0.035 41.828 42.059 -0.326 0.000 0.937 326 L HN 0.242 nan 8.230 nan 0.000 0.450 327 F N 0.735 120.729 119.950 0.072 0.000 2.469 327 F HA 0.256 4.783 4.527 0.000 0.000 0.332 327 F C 0.700 176.534 175.800 0.056 0.000 1.103 327 F CA -1.550 56.472 58.000 0.037 0.000 0.979 327 F CB 0.790 39.805 39.000 0.024 0.000 1.137 327 F HN -0.023 nan 8.300 nan 0.000 0.463 328 N N 0.651 119.471 118.700 0.200 0.000 2.332 328 N HA 0.013 4.753 4.740 0.000 0.000 0.282 328 N C 0.356 175.960 175.510 0.156 0.000 1.288 328 N CA -0.122 53.034 53.050 0.177 0.000 0.949 328 N CB 0.045 38.609 38.487 0.129 0.000 1.108 328 N HN 0.540 nan 8.380 nan 0.000 0.542 329 D N -1.819 118.674 120.400 0.155 0.000 2.263 329 D HA -0.082 4.558 4.640 0.000 0.000 0.208 329 D C 0.234 176.570 176.300 0.060 0.000 0.971 329 D CA 1.254 55.316 54.000 0.103 0.000 0.867 329 D CB -0.330 40.560 40.800 0.150 0.000 0.929 329 D HN 0.610 nan 8.370 nan 0.000 0.492 330 N N -0.240 118.499 118.700 0.066 0.000 2.235 330 N HA 0.143 4.883 4.740 0.000 0.000 0.209 330 N C -0.471 175.060 175.510 0.033 0.000 1.122 330 N CA -0.109 52.964 53.050 0.039 0.000 0.845 330 N CB 0.769 39.278 38.487 0.037 0.000 1.004 330 N HN -0.132 nan 8.380 nan 0.000 0.499 331 L N 0.131 121.387 121.223 0.056 0.000 4.040 331 L HA -0.248 4.092 4.340 0.000 0.000 0.410 331 L C -0.483 176.454 176.870 0.111 0.000 1.187 331 L CA 1.137 56.003 54.840 0.042 0.000 0.956 331 L CB -2.671 39.348 42.059 -0.066 0.000 2.022 331 L HN 0.419 nan 8.230 nan 0.000 0.897 332 Q N 1.155 121.052 119.800 0.162 0.000 2.235 332 Q HA 0.499 4.839 4.340 0.000 0.000 0.256 332 Q C -1.900 174.208 176.000 0.181 0.000 0.951 332 Q CA -1.802 54.088 55.803 0.145 0.000 0.890 332 Q CB 1.424 30.193 28.738 0.051 0.000 1.279 332 Q HN 0.091 nan 8.270 nan 0.000 0.444 333 P HA -0.000 nan 4.420 nan 0.000 0.271 333 P C -1.045 176.123 177.300 -0.221 0.000 1.216 333 P CA 0.197 63.078 63.100 -0.364 0.000 0.771 333 P CB 0.973 32.290 31.700 -0.638 0.000 0.864 334 K N 3.806 124.065 120.400 -0.235 0.000 2.177 334 K HA 0.339 4.659 4.320 0.000 0.000 0.238 334 K C -1.647 174.902 176.600 -0.085 0.000 1.015 334 K CA -1.900 54.318 56.287 -0.116 0.000 0.922 334 K CB -0.078 32.373 32.500 -0.082 0.000 1.127 334 K HN 0.114 nan 8.250 nan 0.000 0.469 335 P HA -0.202 nan 4.420 nan 0.000 0.219 335 P C 0.687 177.965 177.300 -0.037 0.000 1.146 335 P CA 1.245 64.327 63.100 -0.029 0.000 0.808 335 P CB 0.083 31.770 31.700 -0.022 0.000 0.779 336 A N -1.450 121.324 122.820 -0.075 0.000 1.978 336 A HA -0.249 4.071 4.320 0.000 0.000 0.220 336 A C 2.203 179.612 177.584 -0.292 0.000 1.170 336 A CA 1.455 53.381 52.037 -0.186 0.000 0.636 336 A CB -1.829 16.972 19.000 -0.332 0.000 0.810 336 A HN 0.208 nan 8.150 nan 0.000 0.448 337 Y N 0.151 120.234 120.300 -0.363 0.000 2.200 337 Y HA -0.213 4.337 4.550 0.000 0.000 0.290 337 Y C 2.538 178.310 175.900 -0.213 0.000 1.137 337 Y CA 2.126 60.011 58.100 -0.358 0.000 1.163 337 Y CB -0.062 38.136 38.460 -0.436 0.000 0.988 337 Y HN 0.287 nan 8.280 nan 0.000 0.518 338 Q N -0.122 119.679 119.800 0.002 0.000 2.119 338 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 338 Q C 2.530 178.484 176.000 -0.076 0.000 0.972 338 Q CA 1.318 57.107 55.803 -0.022 0.000 0.847 338 Q CB -1.120 27.631 28.738 0.022 0.000 0.903 338 Q HN 0.648 nan 8.270 nan 0.000 0.433 339 G N 0.281 109.044 108.800 -0.062 0.000 2.440 339 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 339 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 339 G C 1.622 176.493 174.900 -0.049 0.000 1.154 339 G CA 1.013 46.100 45.100 -0.021 0.000 0.767 339 G HN 0.277 nan 8.290 nan 0.000 0.552 340 V N 0.445 120.276 119.914 -0.137 0.000 2.307 340 V HA -0.158 3.962 4.120 0.000 0.000 0.245 340 V C 3.025 179.009 176.094 -0.184 0.000 1.045 340 V CA 1.436 63.643 62.300 -0.154 0.000 1.024 340 V CB -0.385 31.278 31.823 -0.266 0.000 0.651 340 V HN 0.248 nan 8.190 nan 0.000 0.449 341 V N 0.097 119.841 119.914 -0.284 0.000 2.287 341 V HA -0.309 3.811 4.120 0.000 0.000 0.248 341 V C 2.430 178.459 176.094 -0.109 0.000 1.053 341 V CA 2.317 64.479 62.300 -0.230 0.000 1.027 341 V CB -0.731 30.956 31.823 -0.227 0.000 0.646 341 V HN 0.626 nan 8.190 nan 0.000 0.447 342 E N 0.240 120.395 120.200 -0.075 0.000 2.077 342 E HA -0.204 4.146 4.350 0.000 0.000 0.193 342 E C 2.333 178.924 176.600 -0.016 0.000 0.989 342 E CA 1.337 57.717 56.400 -0.034 0.000 0.800 342 E CB -0.377 29.312 29.700 -0.019 0.000 0.746 342 E HN 0.608 nan 8.360 nan 0.000 0.452 343 A N 1.158 123.974 122.820 -0.008 0.000 1.877 343 A HA -0.173 4.147 4.320 0.000 0.000 0.216 343 A C 2.116 179.719 177.584 0.031 0.000 1.186 343 A CA 1.086 53.136 52.037 0.023 0.000 0.620 343 A CB -0.511 18.516 19.000 0.044 0.000 0.822 343 A HN 0.127 nan 8.150 nan 0.000 0.443 344 L N 0.080 121.309 121.223 0.011 0.000 2.191 344 L HA -0.082 4.258 4.340 0.000 0.000 0.212 344 L C 2.336 179.206 176.870 0.001 0.000 1.103 344 L CA 1.798 56.647 54.840 0.016 0.000 0.769 344 L CB -0.690 41.342 42.059 -0.045 0.000 0.908 344 L HN 0.410 nan 8.230 nan 0.000 0.438 345 S N -1.869 113.823 115.700 -0.015 0.000 2.661 345 S HA 0.640 5.110 4.470 0.000 0.000 0.162 345 S C 0.684 175.284 174.600 0.001 0.000 0.788 345 S CA 0.094 58.287 58.200 -0.013 0.000 1.003 345 S CB -0.091 63.095 63.200 -0.024 0.000 0.713 345 S HN 0.379 nan 8.310 nan 0.000 0.519 346 G N 0.000 108.799 108.800 -0.002 0.000 5.446 346 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 346 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 346 G CA 0.000 45.102 45.100 0.003 0.000 0.502 346 G HN 0.000 nan 8.290 nan 0.000 0.925