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 1clx_1_D 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 KIKITELDVR DATA SEQUENCE LNNPYDGNSS NDYTNRNDcA VScAGLDRQK ARYKEIVQAY LEVVPPGRRG DATA SEQUENCE GITVWGIADP DSWLYTHQNL PDWPLLFNDN LQPKPAYQGV VEALS 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 0.000 174.861 174.900 -0.064 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 L N 0.507 121.655 121.223 -0.126 0.000 2.056 2 L HA 0.044 4.384 4.340 0.000 0.000 0.207 2 L C 3.267 180.030 176.870 -0.180 0.000 1.078 2 L CA 1.805 56.528 54.840 -0.196 0.000 0.749 2 L CB -0.430 41.463 42.059 -0.278 0.000 0.901 2 L HN 0.672 nan 8.230 nan 0.000 0.433 3 A N -0.606 122.111 122.820 -0.172 0.000 2.019 3 A HA -0.170 4.150 4.320 0.000 0.000 0.219 3 A C 2.440 179.941 177.584 -0.138 0.000 1.164 3 A CA 1.801 53.754 52.037 -0.140 0.000 0.644 3 A CB -0.503 18.449 19.000 -0.080 0.000 0.805 3 A HN 0.382 nan 8.150 nan 0.000 0.449 4 S N -0.099 115.535 115.700 -0.110 0.000 2.440 4 S HA -0.061 4.409 4.470 0.000 0.000 0.238 4 S C 1.421 175.961 174.600 -0.100 0.000 1.010 4 S CA 1.211 59.358 58.200 -0.089 0.000 0.972 4 S CB -0.347 62.815 63.200 -0.063 0.000 0.774 4 S HN 0.571 nan 8.310 nan 0.000 0.501 5 L N 0.205 121.353 121.223 -0.126 0.000 2.591 5 L HA 0.324 4.664 4.340 0.000 0.000 0.228 5 L C 0.775 177.543 176.870 -0.171 0.000 1.133 5 L CA -0.146 54.620 54.840 -0.124 0.000 0.880 5 L CB -0.336 41.652 42.059 -0.118 0.000 1.033 5 L HN 0.195 nan 8.230 nan 0.000 0.450 6 A N 0.020 122.682 122.820 -0.262 0.000 2.479 6 A HA 0.528 4.848 4.320 0.000 0.000 0.296 6 A C -0.749 176.607 177.584 -0.380 0.000 1.121 6 A CA -0.504 51.241 52.037 -0.487 0.000 0.743 6 A CB 1.058 19.472 19.000 -0.978 0.000 1.323 6 A HN 0.170 nan 8.150 nan 0.000 0.415 7 D N -0.595 119.608 120.400 -0.328 0.000 2.501 7 D HA 0.320 4.960 4.640 0.000 0.000 0.226 7 D C -0.415 175.913 176.300 0.047 0.000 1.198 7 D CA 0.045 53.994 54.000 -0.086 0.000 0.830 7 D CB -0.474 40.349 40.800 0.039 0.000 1.014 7 D HN 0.341 nan 8.370 nan 0.000 0.496 8 F N -2.144 117.844 119.950 0.063 0.000 2.613 8 F HA 0.751 5.278 4.527 0.000 0.000 0.314 8 F C -2.997 172.841 175.800 0.065 0.000 1.075 8 F CA -3.141 54.906 58.000 0.077 0.000 0.945 8 F CB 0.212 39.282 39.000 0.118 0.000 1.310 8 F HN -0.416 nan 8.300 nan 0.000 0.467 9 P HA 0.126 nan 4.420 nan 0.000 0.264 9 P C -0.617 176.767 177.300 0.140 0.000 1.193 9 P CA 0.145 63.323 63.100 0.130 0.000 0.763 9 P CB 0.397 32.171 31.700 0.123 0.000 0.810 10 I N 3.331 123.950 120.570 0.081 0.000 2.359 10 I HA 0.399 4.569 4.170 0.000 0.000 0.284 10 I C 0.937 177.249 176.117 0.326 0.000 1.018 10 I CA -0.032 61.364 61.300 0.160 0.000 1.173 10 I CB 0.729 38.766 38.000 0.061 0.000 1.326 10 I HN 0.361 nan 8.210 nan 0.000 0.462 11 G N 4.633 113.577 108.800 0.240 0.000 2.511 11 G HA2 0.680 4.640 3.960 0.000 0.000 0.318 11 G HA3 0.680 4.640 3.960 0.000 0.000 0.318 11 G C -1.478 173.293 174.900 -0.216 0.000 1.210 11 G CA -0.589 44.548 45.100 0.062 0.000 0.969 11 G HN 0.334 nan 8.290 nan 0.000 0.484 12 V N -0.340 119.296 119.914 -0.464 0.000 2.888 12 V HA 0.744 4.864 4.120 0.000 0.000 0.309 12 V C -0.071 175.752 176.094 -0.452 0.000 1.114 12 V CA -0.515 61.402 62.300 -0.637 0.000 0.940 12 V CB 1.859 32.913 31.823 -1.281 0.000 1.021 12 V HN 1.375 nan 8.190 nan 0.000 0.426 13 A N 5.121 127.635 122.820 -0.509 0.000 2.409 13 A HA 0.689 5.009 4.320 0.000 0.000 0.262 13 A C -0.275 176.946 177.584 -0.604 0.000 1.113 13 A CA 0.213 51.807 52.037 -0.738 0.000 0.790 13 A CB 0.613 18.643 19.000 -1.617 0.000 1.046 13 A HN 1.804 nan 8.150 nan 0.000 0.496 14 V N -0.039 119.564 119.914 -0.518 0.000 2.680 14 V HA 0.901 5.022 4.120 0.000 0.000 0.309 14 V C 0.185 176.022 176.094 -0.429 0.000 1.052 14 V CA -0.472 61.551 62.300 -0.462 0.000 0.908 14 V CB 1.180 32.719 31.823 -0.473 0.000 1.001 14 V HN 1.492 nan 8.190 nan 0.000 0.431 15 A N 2.999 125.585 122.820 -0.390 0.000 2.304 15 A HA 0.929 5.250 4.320 0.000 0.000 0.301 15 A C 0.579 177.962 177.584 -0.335 0.000 1.132 15 A CA -0.116 51.737 52.037 -0.306 0.000 0.819 15 A CB 1.423 20.278 19.000 -0.242 0.000 1.094 15 A HN 2.439 nan 8.150 nan 0.000 0.492 16 A N 1.181 123.863 122.820 -0.230 0.000 2.602 16 A HA 0.500 4.820 4.320 0.000 0.000 0.238 16 A C 0.375 177.968 177.584 0.015 0.000 0.863 16 A CA 0.195 52.124 52.037 -0.181 0.000 1.148 16 A CB -0.161 18.706 19.000 -0.222 0.000 1.227 16 A HN 0.689 nan 8.150 nan 0.000 0.460 17 S N 0.574 116.272 115.700 -0.004 0.000 2.624 17 S HA 0.527 4.997 4.470 0.000 0.000 0.246 17 S C 0.705 175.329 174.600 0.039 0.000 1.072 17 S CA 0.425 58.658 58.200 0.056 0.000 1.045 17 S CB 0.198 63.440 63.200 0.070 0.000 0.851 17 S HN 2.038 nan 8.310 nan 0.000 0.480 18 G N 0.577 109.394 108.800 0.027 0.000 2.757 18 G HA2 0.381 4.341 3.960 0.000 0.000 0.638 18 G HA3 0.381 4.341 3.960 0.000 0.000 0.638 18 G C 0.120 175.014 174.900 -0.010 0.000 1.344 18 G CA -0.597 44.514 45.100 0.019 0.000 0.855 18 G HN 1.411 nan 8.290 nan 0.000 0.537 19 G N -1.095 107.699 108.800 -0.010 0.000 2.757 19 G HA2 0.028 3.988 3.960 0.000 0.000 0.638 19 G HA3 0.028 3.988 3.960 0.000 0.000 0.638 19 G C 0.710 175.584 174.900 -0.043 0.000 1.344 19 G CA 0.632 45.718 45.100 -0.024 0.000 0.855 19 G HN 1.601 nan 8.290 nan 0.000 0.537 20 N N 0.111 118.780 118.700 -0.052 0.000 2.309 20 N HA -0.027 4.713 4.740 0.000 0.000 0.182 20 N C 2.369 177.823 175.510 -0.093 0.000 1.018 20 N CA 1.601 54.613 53.050 -0.064 0.000 0.876 20 N CB -0.161 38.288 38.487 -0.063 0.000 0.972 20 N HN 0.993 nan 8.380 nan 0.000 0.434 21 A N 0.601 123.354 122.820 -0.111 0.000 2.218 21 A HA -0.017 4.303 4.320 0.000 0.000 0.209 21 A C 0.487 177.958 177.584 -0.189 0.000 1.168 21 A CA -0.186 51.760 52.037 -0.152 0.000 0.804 21 A CB -0.295 18.611 19.000 -0.157 0.000 0.834 21 A HN 0.197 nan 8.150 nan 0.000 0.482 22 D N -0.385 119.921 120.400 -0.157 0.000 2.472 22 D HA 0.079 4.719 4.640 0.000 0.000 0.248 22 D C 0.966 177.090 176.300 -0.294 0.000 1.174 22 D CA -0.012 53.872 54.000 -0.192 0.000 0.883 22 D CB 0.311 41.061 40.800 -0.082 0.000 1.149 22 D HN 0.140 nan 8.370 nan 0.000 0.488 23 I N 4.498 124.754 120.570 -0.524 0.000 2.546 23 I HA -0.098 4.072 4.170 0.000 0.000 0.255 23 I C 1.059 176.742 176.117 -0.722 0.000 1.163 23 I CA 1.009 61.879 61.300 -0.717 0.000 1.457 23 I CB -0.266 37.106 38.000 -1.047 0.000 1.092 23 I HN 0.514 nan 8.210 nan 0.000 0.434 24 F N 0.001 119.726 119.950 -0.374 0.000 2.269 24 F HA -0.140 4.387 4.527 0.000 0.000 0.301 24 F C 2.388 178.125 175.800 -0.104 0.000 1.082 24 F CA 1.469 59.340 58.000 -0.214 0.000 1.360 24 F CB -1.629 37.294 39.000 -0.128 0.000 1.041 24 F HN 0.014 nan 8.300 nan 0.000 0.512 25 T N -2.428 112.141 114.554 0.025 0.000 3.034 25 T HA 0.009 4.359 4.350 0.000 0.000 0.248 25 T C 0.926 175.617 174.700 -0.014 0.000 1.040 25 T CA 0.499 62.611 62.100 0.021 0.000 1.107 25 T CB -0.033 68.841 68.868 0.010 0.000 0.932 25 T HN 0.065 nan 8.240 nan 0.000 0.474 26 S N 2.085 117.746 115.700 -0.064 0.000 2.399 26 S HA 0.265 4.736 4.470 0.000 0.000 0.301 26 S C 1.548 176.121 174.600 -0.046 0.000 1.093 26 S CA -0.369 57.791 58.200 -0.067 0.000 1.077 26 S CB 0.473 63.608 63.200 -0.108 0.000 0.980 26 S HN 0.412 nan 8.310 nan 0.000 0.494 27 S N 5.068 120.758 115.700 -0.016 0.000 2.383 27 S HA -0.065 4.405 4.470 0.000 0.000 0.227 27 S C 2.063 176.653 174.600 -0.016 0.000 1.026 27 S CA 0.788 58.991 58.200 0.006 0.000 0.981 27 S CB -0.656 62.553 63.200 0.015 0.000 0.818 27 S HN 0.866 nan 8.310 nan 0.000 0.472 28 A N 2.214 125.009 122.820 -0.042 0.000 1.933 28 A HA 0.008 4.328 4.320 0.000 0.000 0.218 28 A C 2.397 179.922 177.584 -0.098 0.000 1.175 28 A CA 1.278 53.275 52.037 -0.066 0.000 0.628 28 A CB -0.565 18.392 19.000 -0.071 0.000 0.814 28 A HN 0.568 nan 8.150 nan 0.000 0.444 29 R N -0.713 119.723 120.500 -0.106 0.000 2.075 29 R HA -0.114 4.226 4.340 0.000 0.000 0.232 29 R C 2.489 178.746 176.300 -0.073 0.000 1.126 29 R CA 1.551 57.571 56.100 -0.134 0.000 0.963 29 R CB -0.329 29.867 30.300 -0.173 0.000 0.858 29 R HN 0.679 nan 8.270 nan 0.000 0.435 30 Q N 0.255 120.048 119.800 -0.012 0.000 2.077 30 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 30 Q C 1.702 177.780 176.000 0.131 0.000 0.989 30 Q CA 1.526 57.424 55.803 0.158 0.000 0.853 30 Q CB -0.141 28.730 28.738 0.222 0.000 0.907 30 Q HN 0.311 nan 8.270 nan 0.000 0.418 31 N N 0.297 119.022 118.700 0.041 0.000 2.270 31 N HA -0.053 4.687 4.740 0.000 0.000 0.181 31 N C 1.710 177.213 175.510 -0.013 0.000 1.016 31 N CA 0.843 53.902 53.050 0.015 0.000 0.870 31 N CB -0.053 38.423 38.487 -0.018 0.000 0.979 31 N HN 0.259 nan 8.380 nan 0.000 0.431 32 I N 0.187 120.718 120.570 -0.064 0.000 2.202 32 I HA -0.204 3.966 4.170 0.000 0.000 0.242 32 I C 1.997 178.156 176.117 0.071 0.000 1.091 32 I CA 0.737 61.964 61.300 -0.122 0.000 1.368 32 I CB -0.215 37.566 38.000 -0.363 0.000 1.058 32 I HN -0.103 nan 8.210 nan 0.000 0.410 33 V N 0.666 120.679 119.914 0.165 0.000 2.332 33 V HA -0.284 3.836 4.120 0.000 0.000 0.248 33 V C 2.586 178.836 176.094 0.261 0.000 1.055 33 V CA 1.817 64.326 62.300 0.347 0.000 1.038 33 V CB -0.764 31.243 31.823 0.306 0.000 0.651 33 V HN 0.362 nan 8.190 nan 0.000 0.450 34 R N -0.468 120.123 120.500 0.152 0.000 2.092 34 R HA -0.094 4.246 4.340 0.000 0.000 0.231 34 R C 2.321 178.637 176.300 0.026 0.000 1.119 34 R CA 1.498 57.632 56.100 0.057 0.000 0.970 34 R CB -0.360 29.952 30.300 0.019 0.000 0.864 34 R HN 0.551 nan 8.270 nan 0.000 0.440 35 A N 0.531 123.358 122.820 0.013 0.000 1.935 35 A HA -0.058 4.262 4.320 0.000 0.000 0.214 35 A C 1.702 179.251 177.584 -0.059 0.000 1.178 35 A CA 0.890 52.913 52.037 -0.023 0.000 0.640 35 A CB 0.086 19.068 19.000 -0.031 0.000 0.825 35 A HN 0.144 nan 8.150 nan 0.000 0.447 36 E N -1.491 118.635 120.200 -0.123 0.000 2.251 36 E HA 0.203 4.553 4.350 0.000 0.000 0.194 36 E C -0.528 175.743 176.600 -0.547 0.000 0.964 36 E CA 0.248 56.421 56.400 -0.379 0.000 0.868 36 E CB 0.103 29.427 29.700 -0.626 0.000 0.828 36 E HN 0.523 nan 8.360 nan 0.000 0.481 37 F N 1.525 121.507 119.950 0.053 0.000 2.575 37 F HA 0.240 4.767 4.527 0.000 0.000 0.330 37 F C 1.017 176.824 175.800 0.013 0.000 1.056 37 F CA -0.974 57.048 58.000 0.037 0.000 0.964 37 F CB 0.920 39.947 39.000 0.046 0.000 1.258 37 F HN -0.154 nan 8.300 nan 0.000 0.484 38 N N -0.257 118.572 118.700 0.215 0.000 2.240 38 N HA 0.139 4.880 4.740 0.000 0.000 0.240 38 N C -0.918 174.652 175.510 0.099 0.000 1.277 38 N CA -0.287 52.829 53.050 0.110 0.000 0.873 38 N CB 0.638 39.152 38.487 0.045 0.000 1.222 38 N HN 0.691 nan 8.380 nan 0.000 0.507 39 Q N 0.693 120.567 119.800 0.124 0.000 2.340 39 Q HA 0.515 4.855 4.340 0.000 0.000 0.276 39 Q C -1.593 174.419 176.000 0.020 0.000 1.048 39 Q CA -0.938 54.904 55.803 0.064 0.000 0.832 39 Q CB 2.216 30.984 28.738 0.049 0.000 1.373 39 Q HN 0.379 nan 8.270 nan 0.000 0.409 40 I N -0.844 119.727 120.570 0.002 0.000 2.648 40 I HA 0.711 4.881 4.170 0.000 0.000 0.304 40 I C -0.735 175.340 176.117 -0.071 0.000 1.009 40 I CA -0.619 60.641 61.300 -0.067 0.000 1.114 40 I CB 2.433 40.409 38.000 -0.040 0.000 1.293 40 I HN 0.362 nan 8.210 nan 0.000 0.449 41 T N 3.682 118.160 114.554 -0.126 0.000 2.823 41 T HA 0.641 4.991 4.350 0.000 0.000 0.279 41 T C 0.020 174.601 174.700 -0.198 0.000 0.998 41 T CA -0.494 61.548 62.100 -0.097 0.000 0.994 41 T CB 1.594 70.472 68.868 0.017 0.000 0.960 41 T HN 0.831 nan 8.240 nan 0.000 0.448 42 A N 1.957 124.688 122.820 -0.149 0.000 2.444 42 A HA 0.226 4.546 4.320 0.000 0.000 0.273 42 A C 1.424 178.915 177.584 -0.154 0.000 1.136 42 A CA -0.356 51.575 52.037 -0.176 0.000 0.799 42 A CB -0.139 18.783 19.000 -0.130 0.000 1.081 42 A HN 1.068 nan 8.150 nan 0.000 0.509 43 E N 2.380 122.391 120.200 -0.315 0.000 2.118 43 E HA -0.213 4.137 4.350 0.000 0.000 0.195 43 E C 0.807 177.401 176.600 -0.010 0.000 0.992 43 E CA 1.848 58.055 56.400 -0.323 0.000 0.804 43 E CB 0.076 29.461 29.700 -0.524 0.000 0.741 43 E HN 0.808 nan 8.360 nan 0.000 0.458 44 N N -0.513 118.132 118.700 -0.093 0.000 2.428 44 N HA 0.032 4.772 4.740 0.000 0.000 0.249 44 N C 1.758 176.950 175.510 -0.531 0.000 1.092 44 N CA 0.594 53.549 53.050 -0.157 0.000 0.833 44 N CB 0.231 38.651 38.487 -0.112 0.000 1.575 44 N HN 0.242 nan 8.380 nan 0.000 0.476 45 I N -1.409 118.868 120.570 -0.490 0.000 3.564 45 I HA 0.209 4.379 4.170 0.000 0.000 0.294 45 I C 1.088 177.050 176.117 -0.257 0.000 1.289 45 I CA 0.742 61.689 61.300 -0.589 0.000 1.325 45 I CB -0.166 37.729 38.000 -0.174 0.000 1.039 45 I HN -0.103 nan 8.210 nan 0.000 0.474 46 M N 0.524 120.032 119.600 -0.154 0.000 2.405 46 M HA 0.303 4.783 4.480 0.000 0.000 0.292 46 M C 0.324 176.690 176.300 0.110 0.000 1.111 46 M CA -0.087 55.231 55.300 0.030 0.000 0.979 46 M CB 0.300 32.883 32.600 -0.027 0.000 1.426 46 M HN 0.087 nan 8.290 nan 0.000 0.509 47 K N 0.412 120.849 120.400 0.062 0.000 2.149 47 K HA 0.233 4.553 4.320 0.000 0.000 0.245 47 K C 1.097 177.921 176.600 0.374 0.000 1.024 47 K CA -0.027 56.387 56.287 0.212 0.000 0.899 47 K CB 0.831 33.490 32.500 0.265 0.000 1.038 47 K HN 0.161 nan 8.250 nan 0.000 0.496 48 M N 0.424 120.212 119.600 0.313 0.000 2.117 48 M HA -0.191 4.289 4.480 0.000 0.000 0.262 48 M C 2.139 178.687 176.300 0.413 0.000 1.065 48 M CA 1.874 57.385 55.300 0.352 0.000 1.114 48 M CB -0.400 32.244 32.600 0.072 0.000 1.361 48 M HN 0.694 nan 8.290 nan 0.000 0.408 49 S N -0.371 115.475 115.700 0.242 0.000 2.447 49 S HA -0.128 4.342 4.470 0.000 0.000 0.233 49 S C 1.578 176.293 174.600 0.192 0.000 1.006 49 S CA 0.796 59.065 58.200 0.114 0.000 0.957 49 S CB -0.874 62.266 63.200 -0.101 0.000 0.773 49 S HN 0.462 nan 8.310 nan 0.000 0.507 50 Y N 1.322 121.748 120.300 0.209 0.000 2.571 50 Y HA 0.242 4.792 4.550 0.000 0.000 0.294 50 Y C 2.173 178.172 175.900 0.165 0.000 1.141 50 Y CA 0.379 58.587 58.100 0.179 0.000 1.308 50 Y CB -0.440 38.124 38.460 0.174 0.000 1.002 50 Y HN 0.253 nan 8.280 nan 0.000 0.551 51 M N -1.112 118.695 119.600 0.345 0.000 2.618 51 M HA 0.038 4.518 4.480 0.000 0.000 0.240 51 M C -0.918 175.143 176.300 -0.398 0.000 1.123 51 M CA 0.583 55.894 55.300 0.019 0.000 1.060 51 M CB -0.968 31.710 32.600 0.130 0.000 1.535 51 M HN 0.068 nan 8.290 nan 0.000 0.507 52 Y N -1.063 119.191 120.300 -0.076 0.000 2.499 52 Y HA 0.404 4.954 4.550 0.000 0.000 0.347 52 Y C 0.265 176.082 175.900 -0.138 0.000 0.987 52 Y CA -1.271 56.718 58.100 -0.186 0.000 1.044 52 Y CB 1.670 40.016 38.460 -0.191 0.000 1.245 52 Y HN -0.130 nan 8.280 nan 0.000 0.461 53 S N 2.079 117.780 115.700 0.002 0.000 2.532 53 S HA 0.577 5.047 4.470 0.000 0.000 0.318 53 S C 0.571 175.174 174.600 0.004 0.000 1.083 53 S CA 0.264 58.462 58.200 -0.002 0.000 1.131 53 S CB -0.470 62.719 63.200 -0.019 0.000 0.973 53 S HN 1.266 nan 8.310 nan 0.000 0.468 54 G N 4.472 113.269 108.800 -0.005 0.000 2.620 54 G HA2 -0.349 3.611 3.960 0.000 0.000 0.315 54 G HA3 -0.349 3.611 3.960 0.000 0.000 0.315 54 G C 0.935 175.833 174.900 -0.005 0.000 1.179 54 G CA 0.779 45.867 45.100 -0.020 0.000 0.971 54 G HN 1.719 nan 8.290 nan 0.000 0.544 55 S N 0.505 116.210 115.700 0.008 0.000 2.559 55 S HA 0.323 4.793 4.470 0.000 0.000 0.226 55 S C 0.550 175.171 174.600 0.035 0.000 1.000 55 S CA 0.268 58.481 58.200 0.023 0.000 0.948 55 S CB 0.363 63.566 63.200 0.005 0.000 0.870 55 S HN 0.644 nan 8.310 nan 0.000 0.497 56 N N 1.457 120.154 118.700 -0.005 0.000 2.508 56 N HA 0.452 5.192 4.740 0.000 0.000 0.285 56 N C -0.972 174.367 175.510 -0.285 0.000 1.144 56 N CA -0.356 52.645 53.050 -0.082 0.000 0.978 56 N CB 0.561 39.034 38.487 -0.023 0.000 1.180 56 N HN 0.137 nan 8.380 nan 0.000 0.484 57 F N 0.423 120.231 119.950 -0.235 0.000 2.518 57 F HA 0.068 4.595 4.527 0.000 0.000 0.359 57 F C 1.424 176.899 175.800 -0.543 0.000 1.118 57 F CA 0.289 57.918 58.000 -0.618 0.000 1.287 57 F CB 0.531 39.081 39.000 -0.750 0.000 1.132 57 F HN 0.156 nan 8.300 nan 0.000 0.587 58 S N 3.279 118.662 115.700 -0.528 0.000 2.789 58 S HA 0.432 4.902 4.470 0.000 0.000 0.286 58 S C -0.212 174.139 174.600 -0.415 0.000 1.153 58 S CA -0.563 57.431 58.200 -0.343 0.000 1.084 58 S CB -0.076 63.040 63.200 -0.140 0.000 1.036 58 S HN 0.458 nan 8.310 nan 0.000 0.484 59 F N 2.174 122.084 119.950 -0.067 0.000 2.695 59 F HA 0.182 4.709 4.527 0.000 0.000 0.303 59 F C 2.317 178.148 175.800 0.052 0.000 1.091 59 F CA 0.012 57.952 58.000 -0.100 0.000 1.300 59 F CB -0.162 38.503 39.000 -0.559 0.000 1.071 59 F HN 0.459 nan 8.300 nan 0.000 0.578 60 T N -0.068 114.589 114.554 0.171 0.000 2.684 60 T HA -0.239 4.111 4.350 0.000 0.000 0.267 60 T C 1.758 176.559 174.700 0.168 0.000 1.036 60 T CA 2.037 64.229 62.100 0.152 0.000 1.148 60 T CB -0.419 68.503 68.868 0.089 0.000 0.863 60 T HN 0.376 nan 8.240 nan 0.000 0.436 61 N N 0.683 119.488 118.700 0.176 0.000 2.300 61 N HA -0.057 4.683 4.740 0.000 0.000 0.179 61 N C 2.197 177.860 175.510 0.256 0.000 1.016 61 N CA 1.090 54.251 53.050 0.185 0.000 0.876 61 N CB -0.015 38.590 38.487 0.197 0.000 0.979 61 N HN 0.425 nan 8.380 nan 0.000 0.432 62 S N 0.727 116.619 115.700 0.321 0.000 2.395 62 S HA -0.053 4.417 4.470 0.000 0.000 0.225 62 S C 1.347 176.210 174.600 0.439 0.000 1.027 62 S CA 0.758 59.186 58.200 0.380 0.000 0.965 62 S CB -0.131 63.365 63.200 0.494 0.000 0.812 62 S HN 0.094 nan 8.310 nan 0.000 0.482 63 D N 1.912 122.582 120.400 0.450 0.000 2.133 63 D HA -0.147 4.493 4.640 0.000 0.000 0.195 63 D C 2.034 178.501 176.300 0.278 0.000 0.997 63 D CA 1.197 55.417 54.000 0.366 0.000 0.840 63 D CB -0.407 40.566 40.800 0.288 0.000 0.947 63 D HN 0.456 nan 8.370 nan 0.000 0.452 64 R N -0.010 120.629 120.500 0.232 0.000 2.091 64 R HA -0.153 4.187 4.340 0.000 0.000 0.238 64 R C 2.204 178.748 176.300 0.407 0.000 1.136 64 R CA 0.844 57.056 56.100 0.186 0.000 0.959 64 R CB -0.344 29.934 30.300 -0.038 0.000 0.856 64 R HN 0.129 nan 8.270 nan 0.000 0.437 65 L N 0.362 121.867 121.223 0.471 0.000 2.027 65 L HA -0.092 4.248 4.340 0.000 0.000 0.206 65 L C 2.119 179.203 176.870 0.357 0.000 1.074 65 L CA 1.469 56.578 54.840 0.448 0.000 0.745 65 L CB -0.466 41.727 42.059 0.223 0.000 0.898 65 L HN -0.025 nan 8.230 nan 0.000 0.433 66 V N -1.181 118.901 119.914 0.280 0.000 2.515 66 V HA -0.207 3.913 4.120 0.000 0.000 0.250 66 V C 2.750 178.967 176.094 0.205 0.000 1.058 66 V CA 1.572 63.997 62.300 0.209 0.000 1.064 66 V CB -0.408 31.551 31.823 0.227 0.000 0.675 66 V HN 0.636 nan 8.190 nan 0.000 0.461 67 S N -1.250 114.588 115.700 0.230 0.000 2.383 67 S HA -0.261 4.209 4.470 0.000 0.000 0.227 67 S C 1.695 176.410 174.600 0.192 0.000 1.026 67 S CA 1.550 59.853 58.200 0.172 0.000 0.981 67 S CB -0.522 62.766 63.200 0.147 0.000 0.818 67 S HN 0.719 nan 8.310 nan 0.000 0.472 68 W N 2.112 123.507 121.300 0.159 0.000 2.321 68 W HA -0.208 4.452 4.660 0.000 0.000 0.306 68 W C 2.419 178.980 176.519 0.070 0.000 1.217 68 W CA 2.144 59.582 57.345 0.155 0.000 1.257 68 W CB -0.684 28.944 29.460 0.280 0.000 1.145 68 W HN 0.402 nan 8.180 nan 0.000 0.509 69 A N 0.290 123.264 122.820 0.256 0.000 1.873 69 A HA -0.032 4.288 4.320 0.000 0.000 0.215 69 A C 2.042 179.544 177.584 -0.136 0.000 1.186 69 A CA 2.354 54.428 52.037 0.062 0.000 0.616 69 A CB -1.543 17.550 19.000 0.154 0.000 0.823 69 A HN 0.406 nan 8.150 nan 0.000 0.442 70 A N -0.845 121.942 122.820 -0.055 0.000 1.930 70 A HA -0.172 4.148 4.320 0.000 0.000 0.217 70 A C 2.046 179.554 177.584 -0.126 0.000 1.175 70 A CA 1.521 53.521 52.037 -0.063 0.000 0.627 70 A CB -0.486 18.504 19.000 -0.016 0.000 0.815 70 A HN 0.643 nan 8.150 nan 0.000 0.443 71 Q N -0.641 119.051 119.800 -0.179 0.000 2.435 71 Q HA 0.027 4.367 4.340 0.000 0.000 0.207 71 Q C 0.479 176.283 176.000 -0.326 0.000 0.956 71 Q CA 0.611 56.286 55.803 -0.212 0.000 0.917 71 Q CB 0.072 28.703 28.738 -0.177 0.000 0.997 71 Q HN 0.618 nan 8.270 nan 0.000 0.497 72 N N -0.978 117.439 118.700 -0.472 0.000 2.197 72 N HA 0.093 4.833 4.740 0.000 0.000 0.228 72 N C 0.109 175.420 175.510 -0.331 0.000 1.212 72 N CA 0.614 53.316 53.050 -0.579 0.000 0.883 72 N CB 1.793 39.526 38.487 -1.258 0.000 1.107 72 N HN 0.243 nan 8.380 nan 0.000 0.519 73 G N 1.561 110.234 108.800 -0.212 0.000 2.160 73 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 73 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 73 G C -0.285 174.576 174.900 -0.064 0.000 1.022 73 G CA -0.041 44.993 45.100 -0.109 0.000 0.741 73 G HN 0.184 nan 8.290 nan 0.000 0.508 74 Q N 0.716 120.475 119.800 -0.069 0.000 2.312 74 Q HA 0.589 4.929 4.340 0.000 0.000 0.263 74 Q C 0.783 176.786 176.000 0.006 0.000 0.995 74 Q CA 0.151 55.955 55.803 0.002 0.000 0.853 74 Q CB 1.763 30.531 28.738 0.050 0.000 1.300 74 Q HN 0.622 nan 8.270 nan 0.000 0.448 75 T N -2.073 112.493 114.554 0.020 0.000 2.788 75 T HA 0.603 4.953 4.350 0.000 0.000 0.280 75 T C 0.216 174.920 174.700 0.008 0.000 0.984 75 T CA -0.594 61.515 62.100 0.014 0.000 0.972 75 T CB 0.742 69.624 68.868 0.023 0.000 1.039 75 T HN 0.255 nan 8.240 nan 0.000 0.530 76 V N 1.557 121.456 119.914 -0.024 0.000 2.483 76 V HA 0.347 4.467 4.120 0.000 0.000 0.297 76 V C -0.759 175.266 176.094 -0.115 0.000 1.027 76 V CA -0.940 61.315 62.300 -0.076 0.000 0.855 76 V CB 1.045 32.795 31.823 -0.122 0.000 0.995 76 V HN 1.068 nan 8.190 nan 0.000 0.424 77 H N 3.121 122.071 119.070 -0.200 0.000 2.604 77 H HA 0.605 5.161 4.556 0.000 0.000 0.306 77 H C 0.494 175.618 175.328 -0.339 0.000 1.075 77 H CA 0.187 56.088 56.048 -0.245 0.000 1.357 77 H CB 1.344 31.009 29.762 -0.161 0.000 1.426 77 H HN 0.806 nan 8.280 nan 0.000 0.470 78 G N 3.454 111.628 108.800 -1.043 0.000 2.380 78 G HA2 0.275 4.235 3.960 0.000 0.000 0.262 78 G HA3 0.275 4.235 3.960 0.000 0.000 0.262 78 G C -1.100 173.508 174.900 -0.486 0.000 1.243 78 G CA -0.185 44.231 45.100 -1.141 0.000 0.865 78 G HN 0.843 nan 8.290 nan 0.000 0.513 79 H N 0.789 119.700 119.070 -0.265 0.000 3.172 79 H HA 0.620 5.176 4.556 0.000 0.000 0.322 79 H C -0.614 174.735 175.328 0.034 0.000 1.003 79 H CA 0.051 56.040 56.048 -0.099 0.000 1.466 79 H CB 0.928 30.643 29.762 -0.079 0.000 1.673 79 H HN 0.756 nan 8.280 nan 0.000 0.512 80 A N 4.548 127.260 122.820 -0.180 0.000 2.539 80 A HA 0.386 4.706 4.320 0.000 0.000 0.296 80 A C 0.031 177.682 177.584 0.112 0.000 1.073 80 A CA -0.760 51.253 52.037 -0.040 0.000 0.700 80 A CB 1.022 19.841 19.000 -0.301 0.000 1.296 80 A HN 0.687 nan 8.150 nan 0.000 0.405 81 L N 0.233 121.489 121.223 0.056 0.000 2.072 81 L HA 0.035 4.375 4.340 0.000 0.000 0.205 81 L C -0.059 176.834 176.870 0.039 0.000 1.079 81 L CA 1.202 56.023 54.840 -0.032 0.000 0.752 81 L CB -0.122 41.740 42.059 -0.327 0.000 0.906 81 L HN 0.451 nan 8.230 nan 0.000 0.436 82 V N -1.361 118.541 119.914 -0.020 0.000 2.524 82 V HA 0.364 4.484 4.120 0.000 0.000 0.297 82 V C -1.516 174.664 176.094 0.144 0.000 1.035 82 V CA -0.612 61.632 62.300 -0.094 0.000 0.867 82 V CB 2.105 33.809 31.823 -0.200 0.000 1.004 82 V HN 0.191 nan 8.190 nan 0.000 0.426 83 W N 5.337 126.613 121.300 -0.038 0.000 3.573 83 W HA 0.485 5.145 4.660 0.000 0.000 0.306 83 W C 0.908 177.566 176.519 0.231 0.000 1.227 83 W CA -0.956 56.447 57.345 0.097 0.000 1.212 83 W CB 1.421 30.844 29.460 -0.061 0.000 1.331 83 W HN 0.797 nan 8.180 nan 0.000 0.524 84 H N 1.368 120.478 119.070 0.067 0.000 2.470 84 H HA 0.233 4.789 4.556 0.000 0.000 0.289 84 H C -1.567 173.550 175.328 -0.353 0.000 1.033 84 H CA 0.353 56.407 56.048 0.011 0.000 1.331 84 H CB -1.597 28.216 29.762 0.085 0.000 1.414 84 H HN 0.045 nan 8.280 nan 0.000 0.545 85 P HA 0.021 nan 4.420 nan 0.000 0.271 85 P C 1.058 177.979 177.300 -0.631 0.000 1.216 85 P CA 0.631 63.193 63.100 -0.896 0.000 0.771 85 P CB 1.166 32.145 31.700 -1.203 0.000 0.864 86 S N 2.805 118.317 115.700 -0.312 0.000 2.383 86 S HA -0.275 4.195 4.470 0.000 0.000 0.229 86 S C 1.791 176.251 174.600 -0.233 0.000 1.030 86 S CA 1.448 59.508 58.200 -0.233 0.000 1.002 86 S CB -1.684 61.452 63.200 -0.107 0.000 0.829 86 S HN 0.615 nan 8.310 nan 0.000 0.467 87 Y N 2.997 123.197 120.300 -0.166 0.000 2.483 87 Y HA 0.067 4.617 4.550 0.000 0.000 0.291 87 Y C 1.884 177.722 175.900 -0.103 0.000 1.143 87 Y CA 0.796 58.828 58.100 -0.113 0.000 1.289 87 Y CB -0.863 37.554 38.460 -0.072 0.000 0.983 87 Y HN 0.498 nan 8.280 nan 0.000 0.556 88 Q N 0.629 119.976 119.800 -0.755 0.000 2.179 88 Q HA 0.324 4.664 4.340 0.000 0.000 0.213 88 Q C -0.633 175.170 176.000 -0.328 0.000 0.833 88 Q CA -0.048 55.473 55.803 -0.470 0.000 0.990 88 Q CB -0.345 28.139 28.738 -0.424 0.000 1.132 88 Q HN 0.495 nan 8.270 nan 0.000 0.493 89 L N 2.794 123.799 121.223 -0.362 0.000 2.360 89 L HA 0.389 4.729 4.340 0.000 0.000 0.276 89 L C -2.020 174.574 176.870 -0.459 0.000 1.121 89 L CA -2.055 52.546 54.840 -0.399 0.000 0.845 89 L CB 0.446 42.263 42.059 -0.402 0.000 1.143 89 L HN 0.076 nan 8.230 nan 0.000 0.452 90 P HA 0.065 nan 4.420 nan 0.000 0.271 90 P C -0.013 176.819 177.300 -0.780 0.000 1.233 90 P CA -0.303 62.286 63.100 -0.851 0.000 0.789 90 P CB 0.532 31.411 31.700 -1.369 0.000 0.951 91 N N 0.419 118.783 118.700 -0.560 0.000 2.459 91 N HA -0.089 4.651 4.740 0.000 0.000 0.181 91 N C 1.529 176.899 175.510 -0.233 0.000 1.046 91 N CA 0.676 53.530 53.050 -0.326 0.000 0.904 91 N CB -0.407 37.960 38.487 -0.200 0.000 0.964 91 N HN 0.665 nan 8.380 nan 0.000 0.444 92 W N 0.787 121.953 121.300 -0.224 0.000 2.402 92 W HA 0.167 4.827 4.660 0.000 0.000 0.286 92 W C 0.376 176.848 176.519 -0.079 0.000 1.221 92 W CA 0.127 57.381 57.345 -0.151 0.000 1.257 92 W CB -0.636 28.717 29.460 -0.178 0.000 1.120 92 W HN -0.080 nan 8.180 nan 0.000 0.551 93 A N 2.179 124.644 122.820 -0.592 0.000 3.052 93 A HA 0.299 4.619 4.320 0.000 0.000 0.266 93 A C -0.098 177.454 177.584 -0.053 0.000 1.855 93 A CA 0.424 52.214 52.037 -0.411 0.000 1.473 93 A CB -0.716 17.710 19.000 -0.955 0.000 1.038 93 A HN 0.136 nan 8.150 nan 0.000 0.619 94 S N -0.038 115.785 115.700 0.205 0.000 2.500 94 S HA 0.294 4.764 4.470 0.000 0.000 0.301 94 S C 0.619 175.255 174.600 0.060 0.000 1.092 94 S CA -0.694 57.549 58.200 0.072 0.000 1.030 94 S CB 0.838 64.085 63.200 0.079 0.000 1.031 94 S HN 0.593 nan 8.310 nan 0.000 0.483 95 D N 2.449 122.810 120.400 -0.064 0.000 2.271 95 D HA -0.077 4.563 4.640 0.000 0.000 0.207 95 D C 1.128 177.400 176.300 -0.047 0.000 0.983 95 D CA 1.237 55.175 54.000 -0.105 0.000 0.878 95 D CB 0.169 40.908 40.800 -0.102 0.000 0.920 95 D HN 0.453 nan 8.370 nan 0.000 0.479 96 S N 0.193 115.892 115.700 -0.002 0.000 2.524 96 S HA -0.051 4.419 4.470 0.000 0.000 0.216 96 S C 0.795 175.422 174.600 0.046 0.000 0.987 96 S CA -0.398 57.808 58.200 0.010 0.000 0.909 96 S CB 0.136 63.339 63.200 0.005 0.000 0.781 96 S HN 0.146 nan 8.310 nan 0.000 0.521 97 N N 2.266 121.029 118.700 0.105 0.000 2.415 97 N HA 0.322 5.062 4.740 0.000 0.000 0.250 97 N C 0.734 176.333 175.510 0.149 0.000 1.127 97 N CA -0.065 53.082 53.050 0.161 0.000 0.945 97 N CB 0.845 39.509 38.487 0.294 0.000 1.196 97 N HN 0.139 nan 8.380 nan 0.000 0.499 98 A N 3.856 126.726 122.820 0.084 0.000 2.070 98 A HA -0.111 4.209 4.320 0.000 0.000 0.220 98 A C 1.299 178.926 177.584 0.072 0.000 1.159 98 A CA 1.058 53.128 52.037 0.056 0.000 0.656 98 A CB -0.132 18.885 19.000 0.028 0.000 0.800 98 A HN 0.660 nan 8.150 nan 0.000 0.453 99 N N -1.379 117.377 118.700 0.094 0.000 2.295 99 N HA 0.159 4.899 4.740 0.000 0.000 0.221 99 N C 0.634 176.210 175.510 0.111 0.000 1.129 99 N CA -0.246 52.846 53.050 0.071 0.000 0.836 99 N CB -0.443 38.063 38.487 0.032 0.000 1.040 99 N HN 0.474 nan 8.380 nan 0.000 0.494 100 F N 1.763 121.736 119.950 0.038 0.000 2.065 100 F HA -0.204 4.323 4.527 0.000 0.000 0.298 100 F C 2.046 177.903 175.800 0.095 0.000 1.112 100 F CA 1.760 59.837 58.000 0.128 0.000 1.212 100 F CB 0.224 39.304 39.000 0.133 0.000 0.975 100 F HN 0.007 nan 8.300 nan 0.000 0.476 101 R N -0.331 120.324 120.500 0.258 0.000 2.115 101 R HA -0.190 4.150 4.340 0.000 0.000 0.230 101 R C 2.318 178.690 176.300 0.121 0.000 1.111 101 R CA 1.452 57.633 56.100 0.135 0.000 0.976 101 R CB -0.550 29.659 30.300 -0.152 0.000 0.870 101 R HN 0.501 nan 8.270 nan 0.000 0.445 102 Q N 0.664 120.479 119.800 0.025 0.000 2.187 102 Q HA -0.139 4.201 4.340 0.000 0.000 0.199 102 Q C 0.830 176.757 176.000 -0.122 0.000 0.957 102 Q CA 1.269 57.067 55.803 -0.008 0.000 0.857 102 Q CB 0.252 28.984 28.738 -0.011 0.000 0.929 102 Q HN 0.232 nan 8.270 nan 0.000 0.453 103 D N 0.057 120.278 120.400 -0.299 0.000 2.183 103 D HA -0.115 4.525 4.640 0.000 0.000 0.203 103 D C 1.505 177.174 176.300 -1.052 0.000 0.969 103 D CA 0.552 54.117 54.000 -0.725 0.000 0.842 103 D CB -0.296 39.909 40.800 -0.993 0.000 0.957 103 D HN 0.225 nan 8.370 nan 0.000 0.484 104 F N 2.150 121.518 119.950 -0.970 0.000 2.025 104 F HA -0.280 4.247 4.527 0.000 0.000 0.297 104 F C 2.302 178.052 175.800 -0.084 0.000 1.132 104 F CA 2.110 59.842 58.000 -0.447 0.000 1.191 104 F CB -0.535 38.497 39.000 0.053 0.000 0.963 104 F HN -0.036 nan 8.300 nan 0.000 0.481 105 A N 0.657 123.630 122.820 0.256 0.000 1.896 105 A HA -0.344 3.976 4.320 0.000 0.000 0.220 105 A C 2.428 180.013 177.584 0.000 0.000 1.206 105 A CA 2.399 54.521 52.037 0.142 0.000 0.647 105 A CB -1.188 17.910 19.000 0.163 0.000 0.828 105 A HN 0.559 nan 8.150 nan 0.000 0.455 106 R N -1.587 118.899 120.500 -0.024 0.000 2.120 106 R HA -0.194 4.146 4.340 0.000 0.000 0.234 106 R C 2.254 178.598 176.300 0.073 0.000 1.123 106 R CA 1.623 57.730 56.100 0.012 0.000 0.975 106 R CB -0.534 29.789 30.300 0.039 0.000 0.866 106 R HN 0.844 nan 8.270 nan 0.000 0.446 107 H N 0.739 119.819 119.070 0.017 0.000 2.270 107 H HA -0.120 4.436 4.556 0.000 0.000 0.299 107 H C 2.029 177.354 175.328 -0.004 0.000 1.077 107 H CA 2.226 58.401 56.048 0.212 0.000 1.294 107 H CB -0.042 29.883 29.762 0.271 0.000 1.371 107 H HN 0.212 nan 8.280 nan 0.000 0.491 108 I N 0.727 121.222 120.570 -0.125 0.000 2.286 108 I HA -0.218 3.952 4.170 0.000 0.000 0.245 108 I C 2.108 178.075 176.117 -0.250 0.000 1.104 108 I CA 1.077 62.223 61.300 -0.256 0.000 1.397 108 I CB -0.441 37.402 38.000 -0.260 0.000 1.072 108 I HN 0.222 nan 8.210 nan 0.000 0.417 109 D N 0.940 121.239 120.400 -0.169 0.000 2.092 109 D HA -0.145 4.495 4.640 0.000 0.000 0.193 109 D C 2.189 178.365 176.300 -0.207 0.000 0.994 109 D CA 1.742 55.654 54.000 -0.148 0.000 0.828 109 D CB -0.470 40.274 40.800 -0.094 0.000 0.963 109 D HN 0.230 nan 8.370 nan 0.000 0.450 110 T N 0.622 115.006 114.554 -0.284 0.000 2.674 110 T HA -0.101 4.249 4.350 0.000 0.000 0.265 110 T C 2.272 176.748 174.700 -0.373 0.000 1.039 110 T CA 1.134 62.978 62.100 -0.426 0.000 1.150 110 T CB -0.495 67.834 68.868 -0.898 0.000 0.864 110 T HN -0.045 nan 8.240 nan 0.000 0.427 111 V N 1.654 121.355 119.914 -0.355 0.000 2.307 111 V HA -0.123 3.997 4.120 0.000 0.000 0.245 111 V C 2.907 178.970 176.094 -0.052 0.000 1.045 111 V CA 1.653 63.877 62.300 -0.126 0.000 1.024 111 V CB -1.232 30.492 31.823 -0.164 0.000 0.651 111 V HN 0.536 nan 8.190 nan 0.000 0.449 112 A N -0.001 122.690 122.820 -0.215 0.000 1.933 112 A HA -0.111 4.209 4.320 0.000 0.000 0.218 112 A C 2.396 179.980 177.584 -0.001 0.000 1.175 112 A CA 2.082 54.032 52.037 -0.146 0.000 0.628 112 A CB -0.733 18.065 19.000 -0.337 0.000 0.814 112 A HN 0.570 nan 8.150 nan 0.000 0.444 113 A N -1.459 121.302 122.820 -0.099 0.000 1.930 113 A HA -0.188 4.132 4.320 0.000 0.000 0.217 113 A C 2.113 179.586 177.584 -0.185 0.000 1.175 113 A CA 1.612 53.581 52.037 -0.113 0.000 0.627 113 A CB -0.912 18.009 19.000 -0.131 0.000 0.815 113 A HN 0.745 nan 8.150 nan 0.000 0.443 114 H N -1.580 117.242 119.070 -0.412 0.000 2.353 114 H HA -0.107 4.449 4.556 0.000 0.000 0.300 114 H C 0.889 175.847 175.328 -0.617 0.000 1.090 114 H CA 1.808 57.418 56.048 -0.730 0.000 1.327 114 H CB -0.112 28.748 29.762 -1.503 0.000 1.383 114 H HN 0.484 nan 8.280 nan 0.000 0.508 115 F N 0.295 120.192 119.950 -0.089 0.000 2.693 115 F HA 0.270 4.797 4.527 0.000 0.000 0.303 115 F C 2.281 178.085 175.800 0.006 0.000 1.097 115 F CA 0.346 58.345 58.000 -0.001 0.000 1.330 115 F CB -0.259 38.880 39.000 0.231 0.000 1.067 115 F HN 0.185 nan 8.300 nan 0.000 0.565 116 A N 0.769 123.637 122.820 0.081 0.000 1.899 116 A HA -0.307 4.013 4.320 0.000 0.000 0.230 116 A C 2.320 179.946 177.584 0.070 0.000 1.593 116 A CA 2.321 54.399 52.037 0.068 0.000 0.728 116 A CB -1.443 17.555 19.000 -0.003 0.000 0.848 116 A HN 0.424 nan 8.150 nan 0.000 0.490 117 G N -2.445 106.368 108.800 0.022 0.000 3.936 117 G HA2 0.448 4.408 3.960 0.000 0.000 0.296 117 G HA3 0.448 4.408 3.960 0.000 0.000 0.296 117 G C 0.673 175.595 174.900 0.036 0.000 1.121 117 G CA 0.454 45.573 45.100 0.033 0.000 0.899 117 G HN 0.598 nan 8.290 nan 0.000 0.542 118 Q N -0.695 119.142 119.800 0.062 0.000 2.211 118 Q HA 0.236 4.576 4.340 0.000 0.000 0.242 118 Q C -0.221 175.797 176.000 0.031 0.000 0.825 118 Q CA 0.144 55.984 55.803 0.061 0.000 0.951 118 Q CB 2.259 31.066 28.738 0.113 0.000 1.130 118 Q HN 0.226 nan 8.270 nan 0.000 0.496 119 V N 1.691 121.607 119.914 0.004 0.000 2.409 119 V HA 0.152 4.272 4.120 0.000 0.000 0.291 119 V C 0.681 176.714 176.094 -0.100 0.000 1.020 119 V CA -0.371 61.835 62.300 -0.158 0.000 0.848 119 V CB 1.800 33.385 31.823 -0.397 0.000 0.990 119 V HN 0.101 nan 8.190 nan 0.000 0.430 120 K N 2.585 122.939 120.400 -0.075 0.000 2.155 120 K HA 0.017 4.337 4.320 0.000 0.000 0.203 120 K C 0.538 177.181 176.600 0.073 0.000 1.052 120 K CA 1.295 57.596 56.287 0.024 0.000 0.948 120 K CB 0.312 32.843 32.500 0.052 0.000 0.728 120 K HN 0.836 nan 8.250 nan 0.000 0.448 121 S N -1.853 113.850 115.700 0.005 0.000 2.547 121 S HA 0.434 4.904 4.470 0.000 0.000 0.270 121 S C -1.692 172.833 174.600 -0.124 0.000 1.150 121 S CA -1.139 57.181 58.200 0.200 0.000 0.850 121 S CB 0.692 64.188 63.200 0.493 0.000 1.118 121 S HN 0.248 nan 8.310 nan 0.000 0.461 122 W N 0.672 122.038 121.300 0.110 0.000 2.736 122 W HA 0.452 5.112 4.660 -0.000 0.000 0.335 122 W C -1.046 175.472 176.519 -0.002 0.000 1.059 122 W CA -0.364 56.911 57.345 -0.118 0.000 1.226 122 W CB 1.430 30.848 29.460 -0.071 0.000 1.416 122 W HN 0.568 nan 8.180 nan 0.000 0.505 123 D N 2.607 123.061 120.400 0.090 0.000 2.367 123 D HA 0.035 4.675 4.640 0.000 0.000 0.255 123 D C 1.030 177.407 176.300 0.129 0.000 1.300 123 D CA 0.341 54.456 54.000 0.191 0.000 0.959 123 D CB 1.172 42.058 40.800 0.142 0.000 1.064 123 D HN 0.099 nan 8.370 nan 0.000 0.509 124 V N 2.332 122.258 119.914 0.020 0.000 2.346 124 V HA -0.074 4.046 4.120 0.000 0.000 0.244 124 V C 0.982 176.958 176.094 -0.196 0.000 1.037 124 V CA 0.904 63.047 62.300 -0.261 0.000 1.029 124 V CB 0.241 31.588 31.823 -0.794 0.000 0.663 124 V HN 0.281 nan 8.190 nan 0.000 0.454 125 V N 0.608 120.490 119.914 -0.053 0.000 2.656 125 V HA 0.497 4.617 4.120 0.000 0.000 0.307 125 V C -0.913 175.218 176.094 0.061 0.000 1.051 125 V CA -0.785 61.596 62.300 0.135 0.000 0.893 125 V CB 1.884 33.913 31.823 0.343 0.000 0.999 125 V HN 0.419 nan 8.190 nan 0.000 0.426 126 N N 2.221 120.978 118.700 0.095 0.000 2.354 126 N HA 0.410 5.150 4.740 0.000 0.000 0.287 126 N C -0.381 175.283 175.510 0.258 0.000 1.016 126 N CA -0.416 52.589 53.050 -0.074 0.000 0.871 126 N CB 1.167 39.409 38.487 -0.408 0.000 1.299 126 N HN 0.774 nan 8.380 nan 0.000 0.482 127 E N 1.170 121.492 120.200 0.203 0.000 2.287 127 E HA -0.226 4.124 4.350 0.000 0.000 0.229 127 E C -0.185 176.721 176.600 0.510 0.000 1.194 127 E CA 0.589 57.265 56.400 0.461 0.000 0.704 127 E CB -1.564 28.626 29.700 0.817 0.000 1.216 127 E HN 0.592 nan 8.360 nan 0.000 0.381 128 A N 0.081 123.237 122.820 0.561 0.000 2.178 128 A HA 0.188 4.508 4.320 0.000 0.000 0.211 128 A C 0.915 178.749 177.584 0.418 0.000 1.157 128 A CA 0.122 52.507 52.037 0.580 0.000 0.780 128 A CB 0.319 19.734 19.000 0.693 0.000 0.828 128 A HN 0.265 nan 8.150 nan 0.000 0.476 129 L N -0.297 121.092 121.223 0.277 0.000 2.371 129 L HA 0.302 4.642 4.340 0.000 0.000 0.272 129 L C 0.200 177.093 176.870 0.038 0.000 1.124 129 L CA -0.779 54.109 54.840 0.082 0.000 0.816 129 L CB 0.580 42.630 42.059 -0.016 0.000 1.129 129 L HN 0.386 nan 8.230 nan 0.000 0.448 130 F N 3.260 123.167 119.950 -0.071 0.000 2.623 130 F HA -0.036 4.491 4.527 0.000 0.000 0.383 130 F C 0.383 176.139 175.800 -0.074 0.000 1.077 130 F CA 0.365 58.324 58.000 -0.068 0.000 1.268 130 F CB 0.199 39.151 39.000 -0.080 0.000 1.053 130 F HN 0.430 nan 8.300 nan 0.000 0.571 131 D N 4.341 124.034 120.400 -1.177 0.000 2.549 131 D HA 0.142 4.782 4.640 0.000 0.000 0.251 131 D C 0.616 176.315 176.300 -1.002 0.000 1.153 131 D CA -0.106 53.406 54.000 -0.814 0.000 0.861 131 D CB 1.960 42.548 40.800 -0.353 0.000 1.207 131 D HN 0.667 nan 8.370 nan 0.000 0.543 132 S N 2.513 117.867 115.700 -0.578 0.000 2.380 132 S HA -0.232 4.238 4.470 0.000 0.000 0.229 132 S C 1.704 176.237 174.600 -0.111 0.000 1.043 132 S CA 1.255 59.352 58.200 -0.172 0.000 1.038 132 S CB -0.063 63.157 63.200 0.033 0.000 0.872 132 S HN 0.558 nan 8.310 nan 0.000 0.456 133 A N 0.404 123.175 122.820 -0.082 0.000 2.307 133 A HA 0.351 4.671 4.320 0.000 0.000 0.218 133 A C 0.673 178.275 177.584 0.031 0.000 1.228 133 A CA 0.400 52.432 52.037 -0.009 0.000 0.857 133 A CB -0.046 18.954 19.000 0.000 0.000 0.897 133 A HN 0.400 nan 8.150 nan 0.000 0.495 134 D N -0.714 119.681 120.400 -0.010 0.000 3.250 134 D HA 0.152 4.792 4.640 0.000 0.000 0.252 134 D C -1.494 174.800 176.300 -0.010 0.000 1.342 134 D CA -0.217 53.827 54.000 0.074 0.000 0.807 134 D CB 0.068 41.023 40.800 0.258 0.000 1.449 134 D HN -0.013 nan 8.370 nan 0.000 0.610 135 D N 1.671 122.060 120.400 -0.018 0.000 2.517 135 D HA 0.291 4.931 4.640 0.000 0.000 0.301 135 D C -1.317 175.019 176.300 0.061 0.000 1.202 135 D CA -1.881 52.123 54.000 0.007 0.000 0.910 135 D CB 1.371 42.221 40.800 0.083 0.000 1.021 135 D HN 0.104 nan 8.370 nan 0.000 0.499 136 P HA -0.085 nan 4.420 nan 0.000 0.222 136 P C 0.669 178.002 177.300 0.056 0.000 1.147 136 P CA 0.611 63.753 63.100 0.070 0.000 0.790 136 P CB 0.539 32.295 31.700 0.094 0.000 0.780 137 D N -0.267 120.164 120.400 0.051 0.000 2.310 137 D HA -0.048 4.592 4.640 0.000 0.000 0.212 137 D C 1.609 177.935 176.300 0.042 0.000 0.965 137 D CA 1.485 55.508 54.000 0.037 0.000 0.879 137 D CB -0.371 40.446 40.800 0.028 0.000 0.921 137 D HN 0.232 nan 8.370 nan 0.000 0.510 138 G N 1.308 110.146 108.800 0.063 0.000 2.155 138 G HA2 -0.387 3.573 3.960 0.000 0.000 0.257 138 G HA3 -0.387 3.573 3.960 0.000 0.000 0.257 138 G C 1.152 176.087 174.900 0.058 0.000 0.983 138 G CA 0.619 45.757 45.100 0.062 0.000 0.676 138 G HN 0.353 nan 8.290 nan 0.000 0.528 139 R N 0.102 120.640 120.500 0.063 0.000 2.210 139 R HA 0.443 4.783 4.340 0.000 0.000 0.203 139 R C 1.722 178.020 176.300 -0.003 0.000 1.010 139 R CA 0.773 56.890 56.100 0.029 0.000 1.008 139 R CB 0.046 30.355 30.300 0.015 0.000 0.923 139 R HN 1.511 nan 8.270 nan 0.000 0.469 140 G N 0.584 109.405 108.800 0.035 0.000 2.760 140 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 140 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 140 G C -0.555 174.028 174.900 -0.529 0.000 1.359 140 G CA -0.339 44.645 45.100 -0.194 0.000 0.861 140 G HN 0.178 nan 8.290 nan 0.000 0.541 141 S N -0.296 114.710 115.700 -1.156 0.000 2.531 141 S HA 0.578 5.048 4.470 0.000 0.000 0.279 141 S C 0.741 175.121 174.600 -0.367 0.000 1.305 141 S CA 0.764 58.393 58.200 -0.952 0.000 1.058 141 S CB 0.390 62.994 63.200 -0.992 0.000 0.899 141 S HN 2.124 nan 8.310 nan 0.000 0.493 142 A N 5.303 127.998 122.820 -0.210 0.000 2.690 142 A HA 0.518 4.838 4.320 0.000 0.000 0.342 142 A C 0.434 178.052 177.584 0.056 0.000 1.410 142 A CA -0.675 51.309 52.037 -0.088 0.000 0.958 142 A CB -0.661 18.241 19.000 -0.163 0.000 1.153 142 A HN 0.974 nan 8.150 nan 0.000 0.497 143 N N 0.852 119.558 118.700 0.010 0.000 2.754 143 N HA -0.202 4.538 4.740 0.000 0.000 0.248 143 N C 1.024 176.503 175.510 -0.052 0.000 1.093 143 N CA 2.476 55.552 53.050 0.044 0.000 0.699 143 N CB -1.294 37.302 38.487 0.181 0.000 1.016 143 N HN 1.864 nan 8.380 nan 0.000 0.552 144 G N -2.728 105.997 108.800 -0.126 0.000 2.217 144 G HA2 -0.363 3.597 3.960 0.000 0.000 0.246 144 G HA3 -0.363 3.597 3.960 0.000 0.000 0.246 144 G C -0.093 174.651 174.900 -0.261 0.000 0.990 144 G CA 0.387 45.362 45.100 -0.209 0.000 0.627 144 G HN 0.423 nan 8.290 nan 0.000 0.522 145 Y N 0.904 121.206 120.300 0.003 0.000 2.310 145 Y HA 0.596 5.146 4.550 0.000 0.000 0.326 145 Y C 1.081 176.948 175.900 -0.056 0.000 1.151 145 Y CA -0.787 57.302 58.100 -0.018 0.000 1.195 145 Y CB 0.785 39.195 38.460 -0.083 0.000 1.210 145 Y HN 0.228 nan 8.280 nan 0.000 0.483 146 R N 2.662 123.285 120.500 0.204 0.000 2.421 146 R HA 0.024 4.364 4.340 0.000 0.000 0.305 146 R C -0.483 175.796 176.300 -0.035 0.000 1.039 146 R CA 0.036 56.214 56.100 0.130 0.000 1.003 146 R CB 0.292 30.641 30.300 0.081 0.000 0.959 146 R HN 0.744 nan 8.270 nan 0.000 0.427 147 Q N 3.090 122.838 119.800 -0.086 0.000 3.181 147 Q HA 0.065 4.405 4.340 0.000 0.000 0.293 147 Q C 0.010 176.031 176.000 0.034 0.000 1.406 147 Q CA -0.235 55.498 55.803 -0.116 0.000 1.026 147 Q CB 0.587 29.269 28.738 -0.093 0.000 1.630 147 Q HN 0.655 nan 8.270 nan 0.000 0.553 148 S N -1.392 114.357 115.700 0.081 0.000 2.624 148 S HA 0.113 4.583 4.470 0.000 0.000 0.263 148 S C 1.220 175.816 174.600 -0.008 0.000 1.287 148 S CA -0.722 57.513 58.200 0.058 0.000 0.990 148 S CB 1.424 64.720 63.200 0.161 0.000 0.950 148 S HN 0.297 nan 8.310 nan 0.000 0.561 149 V N 0.926 120.738 119.914 -0.170 0.000 2.380 149 V HA -0.153 3.967 4.120 0.000 0.000 0.251 149 V C 1.774 177.657 176.094 -0.353 0.000 1.063 149 V CA 2.086 64.195 62.300 -0.317 0.000 1.055 149 V CB -1.162 30.403 31.823 -0.429 0.000 0.657 149 V HN 0.818 nan 8.190 nan 0.000 0.455 150 F N -1.192 118.708 119.950 -0.083 0.000 2.163 150 F HA -0.054 4.473 4.527 0.000 0.000 0.297 150 F C 2.205 177.793 175.800 -0.354 0.000 1.094 150 F CA 1.865 59.733 58.000 -0.220 0.000 1.290 150 F CB -1.130 37.514 39.000 -0.594 0.000 1.017 150 F HN 0.244 nan 8.300 nan 0.000 0.483 151 Y N 1.300 121.461 120.300 -0.233 0.000 2.145 151 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 151 Y C 2.591 178.516 175.900 0.043 0.000 1.145 151 Y CA 1.564 59.697 58.100 0.054 0.000 1.148 151 Y CB -0.313 38.242 38.460 0.158 0.000 0.981 151 Y HN -0.147 nan 8.280 nan 0.000 0.507 152 R N -0.392 120.207 120.500 0.165 0.000 2.080 152 R HA -0.207 4.133 4.340 0.000 0.000 0.236 152 R C 2.211 178.437 176.300 -0.123 0.000 1.137 152 R CA 1.710 57.831 56.100 0.036 0.000 0.943 152 R CB -0.454 29.830 30.300 -0.028 0.000 0.846 152 R HN 0.398 nan 8.270 nan 0.000 0.431 153 Q N -0.515 119.125 119.800 -0.266 0.000 2.226 153 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 153 Q C 1.673 177.510 176.000 -0.272 0.000 0.975 153 Q CA 1.361 56.909 55.803 -0.425 0.000 0.866 153 Q CB 0.027 28.105 28.738 -1.100 0.000 0.915 153 Q HN 0.314 nan 8.270 nan 0.000 0.440 154 F N -0.766 119.045 119.950 -0.232 0.000 2.746 154 F HA 0.217 4.744 4.527 0.000 0.000 0.297 154 F C 1.481 177.159 175.800 -0.203 0.000 1.113 154 F CA 0.637 58.544 58.000 -0.156 0.000 1.367 154 F CB 0.456 39.416 39.000 -0.067 0.000 1.111 154 F HN 0.177 nan 8.300 nan 0.000 0.590 155 G N 0.546 109.270 108.800 -0.128 0.000 2.160 155 G HA2 0.047 4.008 3.960 0.000 0.000 0.251 155 G HA3 0.047 4.008 3.960 0.000 0.000 0.251 155 G C 0.507 175.163 174.900 -0.408 0.000 1.008 155 G CA 0.156 45.134 45.100 -0.203 0.000 0.724 155 G HN 0.989 nan 8.290 nan 0.000 0.514 156 G N -2.073 106.243 108.800 -0.806 0.000 2.341 156 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 156 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 156 G C -2.341 172.142 174.900 -0.696 0.000 1.298 156 G CA 0.293 44.795 45.100 -0.996 0.000 0.868 156 G HN 0.266 nan 8.290 nan 0.000 0.540 157 P HA 0.135 nan 4.420 nan 0.000 0.242 157 P C 0.836 177.885 177.300 -0.419 0.000 1.197 157 P CA 0.729 63.559 63.100 -0.451 0.000 0.765 157 P CB 0.203 31.420 31.700 -0.805 0.000 0.936 158 E N -0.676 119.388 120.200 -0.227 0.000 2.338 158 E HA -0.179 4.172 4.350 0.000 0.000 0.197 158 E C 1.661 178.109 176.600 -0.253 0.000 1.007 158 E CA 0.785 57.096 56.400 -0.148 0.000 0.849 158 E CB -1.125 28.581 29.700 0.009 0.000 0.774 158 E HN 0.504 nan 8.360 nan 0.000 0.506 159 Y N -0.320 119.661 120.300 -0.532 0.000 2.274 159 Y HA -0.133 4.418 4.550 0.000 0.000 0.290 159 Y C 1.720 177.438 175.900 -0.304 0.000 1.145 159 Y CA 0.796 58.271 58.100 -1.040 0.000 1.203 159 Y CB -0.637 36.988 38.460 -1.392 0.000 0.984 159 Y HN -0.024 nan 8.280 nan 0.000 0.533 160 I N 1.000 121.052 120.570 -0.863 0.000 2.179 160 I HA -0.270 3.900 4.170 0.000 0.000 0.242 160 I C 1.754 177.895 176.117 0.040 0.000 1.088 160 I CA 1.865 62.947 61.300 -0.364 0.000 1.357 160 I CB -0.541 37.243 38.000 -0.360 0.000 1.051 160 I HN 0.182 nan 8.210 nan 0.000 0.409 161 D N 0.625 120.998 120.400 -0.046 0.000 2.097 161 D HA -0.239 4.401 4.640 0.000 0.000 0.195 161 D C 2.039 178.419 176.300 0.133 0.000 0.989 161 D CA 1.348 55.378 54.000 0.050 0.000 0.827 161 D CB -0.181 40.613 40.800 -0.009 0.000 0.966 161 D HN 0.404 nan 8.370 nan 0.000 0.456 162 E N 0.438 120.695 120.200 0.095 0.000 2.077 162 E HA -0.153 4.197 4.350 0.000 0.000 0.193 162 E C 1.958 178.701 176.600 0.238 0.000 0.989 162 E CA 1.214 57.719 56.400 0.175 0.000 0.800 162 E CB -0.123 29.695 29.700 0.197 0.000 0.746 162 E HN 0.200 nan 8.360 nan 0.000 0.452 163 A N 0.217 123.191 122.820 0.257 0.000 1.883 163 A HA -0.174 4.146 4.320 0.000 0.000 0.217 163 A C 2.008 179.575 177.584 -0.028 0.000 1.186 163 A CA 1.596 53.702 52.037 0.114 0.000 0.624 163 A CB -1.051 17.995 19.000 0.076 0.000 0.822 163 A HN 0.410 nan 8.150 nan 0.000 0.444 164 F N -0.462 119.514 119.950 0.044 0.000 2.134 164 F HA -0.104 4.423 4.527 0.000 0.000 0.299 164 F C 2.663 178.477 175.800 0.023 0.000 1.097 164 F CA 1.831 59.849 58.000 0.030 0.000 1.264 164 F CB -0.220 38.796 39.000 0.027 0.000 1.001 164 F HN 0.088 nan 8.300 nan 0.000 0.479 165 R N -0.552 120.073 120.500 0.209 0.000 2.090 165 R HA -0.079 4.261 4.340 0.000 0.000 0.228 165 R C 2.255 178.604 176.300 0.082 0.000 1.110 165 R CA 0.858 57.037 56.100 0.131 0.000 0.973 165 R CB -0.262 30.106 30.300 0.113 0.000 0.869 165 R HN 0.093 nan 8.270 nan 0.000 0.440 166 R N 0.643 121.187 120.500 0.073 0.000 2.080 166 R HA -0.122 4.218 4.340 0.000 0.000 0.236 166 R C 2.181 178.457 176.300 -0.040 0.000 1.137 166 R CA 1.874 57.987 56.100 0.022 0.000 0.943 166 R CB -0.395 29.924 30.300 0.032 0.000 0.846 166 R HN 0.231 nan 8.270 nan 0.000 0.431 167 A N 0.283 123.050 122.820 -0.088 0.000 1.902 167 A HA -0.206 4.114 4.320 0.000 0.000 0.217 167 A C 2.127 179.687 177.584 -0.039 0.000 1.181 167 A CA 1.738 53.687 52.037 -0.146 0.000 0.623 167 A CB -0.539 18.311 19.000 -0.251 0.000 0.818 167 A HN 0.347 nan 8.150 nan 0.000 0.443 168 R N -0.107 120.408 120.500 0.025 0.000 2.081 168 R HA -0.064 4.276 4.340 0.000 0.000 0.235 168 R C 2.205 178.528 176.300 0.038 0.000 1.131 168 R CA 1.762 57.898 56.100 0.059 0.000 0.960 168 R CB -0.584 29.769 30.300 0.089 0.000 0.856 168 R HN 0.380 nan 8.270 nan 0.000 0.436 169 A N 0.414 123.250 122.820 0.026 0.000 1.917 169 A HA -0.151 4.169 4.320 0.000 0.000 0.219 169 A C 2.360 179.944 177.584 0.001 0.000 1.182 169 A CA 1.981 54.026 52.037 0.015 0.000 0.633 169 A CB -0.980 18.029 19.000 0.015 0.000 0.819 169 A HN 0.570 nan 8.150 nan 0.000 0.448 170 A N -1.990 120.819 122.820 -0.018 0.000 2.021 170 A HA 0.186 4.506 4.320 0.000 0.000 0.216 170 A C 0.784 178.364 177.584 -0.008 0.000 1.163 170 A CA 1.256 53.273 52.037 -0.033 0.000 0.676 170 A CB 0.089 19.044 19.000 -0.075 0.000 0.818 170 A HN 0.382 nan 8.150 nan 0.000 0.453 171 D N -1.767 118.646 120.400 0.021 0.000 2.330 171 D HA 0.342 4.982 4.640 0.000 0.000 0.249 171 D C -2.562 173.782 176.300 0.073 0.000 1.306 171 D CA -1.511 52.527 54.000 0.063 0.000 0.956 171 D CB 1.395 42.274 40.800 0.132 0.000 1.261 171 D HN -0.097 nan 8.370 nan 0.000 0.544 172 P HA -0.023 nan 4.420 nan 0.000 0.226 172 P C 1.226 178.568 177.300 0.069 0.000 1.153 172 P CA 0.970 64.104 63.100 0.057 0.000 0.777 172 P CB 0.321 32.045 31.700 0.040 0.000 0.794 173 T N -4.143 110.458 114.554 0.078 0.000 3.054 173 T HA 0.290 4.640 4.350 0.000 0.000 0.259 173 T C 0.990 175.756 174.700 0.110 0.000 1.092 173 T CA -0.054 62.095 62.100 0.082 0.000 1.121 173 T CB -0.520 68.389 68.868 0.068 0.000 0.912 173 T HN -0.016 nan 8.240 nan 0.000 0.489 174 A N 1.538 124.448 122.820 0.149 0.000 2.425 174 A HA 0.397 4.717 4.320 0.000 0.000 0.249 174 A C 0.070 177.772 177.584 0.197 0.000 1.084 174 A CA -0.568 51.589 52.037 0.200 0.000 0.781 174 A CB 0.085 19.280 19.000 0.326 0.000 1.019 174 A HN 0.557 nan 8.150 nan 0.000 0.490 175 E N 1.183 121.514 120.200 0.219 0.000 2.257 175 E HA 0.289 4.639 4.350 0.000 0.000 0.278 175 E C -1.006 175.742 176.600 0.248 0.000 1.049 175 E CA 0.068 56.584 56.400 0.193 0.000 0.876 175 E CB 0.623 30.483 29.700 0.268 0.000 1.035 175 E HN 0.508 nan 8.360 nan 0.000 0.419 176 L N 4.629 125.943 121.223 0.152 0.000 2.257 176 L HA 0.331 4.671 4.340 0.000 0.000 0.290 176 L C -0.724 176.302 176.870 0.261 0.000 1.044 176 L CA -0.588 54.421 54.840 0.282 0.000 0.810 176 L CB 0.127 42.393 42.059 0.344 0.000 1.193 176 L HN 0.487 nan 8.230 nan 0.000 0.425 177 Y N 1.857 122.399 120.300 0.404 0.000 2.360 177 Y HA 0.290 4.840 4.550 0.000 0.000 0.337 177 Y C -0.163 176.014 175.900 0.462 0.000 1.039 177 Y CA -0.454 57.877 58.100 0.385 0.000 1.109 177 Y CB 1.652 40.289 38.460 0.296 0.000 1.201 177 Y HN 0.365 nan 8.280 nan 0.000 0.458 178 Y N 3.654 124.266 120.300 0.521 0.000 2.316 178 Y HA 0.346 4.896 4.550 0.000 0.000 0.331 178 Y C -0.658 175.384 175.900 0.237 0.000 1.083 178 Y CA -0.555 57.783 58.100 0.397 0.000 1.206 178 Y CB 0.550 39.166 38.460 0.260 0.000 1.195 178 Y HN 0.711 nan 8.280 nan 0.000 0.497 179 N N 4.049 122.264 118.700 -0.809 0.000 2.238 179 N HA 0.410 5.150 4.740 0.000 0.000 0.302 179 N C -2.150 173.009 175.510 -0.585 0.000 1.072 179 N CA -0.447 52.317 53.050 -0.477 0.000 0.792 179 N CB 1.575 39.942 38.487 -0.200 0.000 1.425 179 N HN 0.759 nan 8.380 nan 0.000 0.478 180 D N 0.305 120.528 120.400 -0.296 0.000 2.671 180 D HA 0.343 4.983 4.640 0.000 0.000 0.273 180 D C -1.389 174.929 176.300 0.030 0.000 1.264 180 D CA -0.330 53.608 54.000 -0.103 0.000 0.788 180 D CB 1.035 41.798 40.800 -0.062 0.000 1.324 180 D HN 0.309 nan 8.370 nan 0.000 0.424 181 F N 0.259 120.220 119.950 0.018 0.000 2.541 181 F HA 0.564 5.091 4.527 0.000 0.000 0.331 181 F C 1.027 176.884 175.800 0.096 0.000 1.057 181 F CA -0.767 57.279 58.000 0.076 0.000 0.975 181 F CB 0.425 39.526 39.000 0.168 0.000 1.246 181 F HN 0.258 nan 8.300 nan 0.000 0.484 182 N N -1.197 117.607 118.700 0.174 0.000 2.815 182 N HA -0.218 4.522 4.740 0.000 0.000 0.247 182 N C 0.923 176.453 175.510 0.034 0.000 1.030 182 N CA 1.606 54.712 53.050 0.093 0.000 0.881 182 N CB -1.798 36.697 38.487 0.012 0.000 1.134 182 N HN 0.988 nan 8.380 nan 0.000 0.582 183 T N -1.968 112.617 114.554 0.051 0.000 3.113 183 T HA -0.031 4.319 4.350 0.000 0.000 0.256 183 T C 1.418 176.292 174.700 0.289 0.000 1.131 183 T CA 0.969 63.134 62.100 0.108 0.000 1.074 183 T CB 0.152 69.014 68.868 -0.011 0.000 0.944 183 T HN 0.410 nan 8.240 nan 0.000 0.516 184 E N 2.010 122.379 120.200 0.282 0.000 2.427 184 E HA -0.096 4.254 4.350 0.000 0.000 0.196 184 E C 1.362 177.988 176.600 0.045 0.000 1.028 184 E CA 0.665 57.163 56.400 0.162 0.000 0.864 184 E CB -0.241 29.520 29.700 0.101 0.000 0.813 184 E HN 0.659 nan 8.360 nan 0.000 0.514 185 E N 0.686 120.918 120.200 0.053 0.000 2.358 185 E HA -0.072 4.278 4.350 0.000 0.000 0.195 185 E C 0.168 176.771 176.600 0.004 0.000 1.010 185 E CA 0.371 56.772 56.400 0.002 0.000 0.856 185 E CB -0.141 29.603 29.700 0.074 0.000 0.795 185 E HN 0.176 nan 8.360 nan 0.000 0.504 186 N N -0.503 118.217 118.700 0.033 0.000 2.815 186 N HA -0.132 4.608 4.740 0.000 0.000 0.249 186 N C -0.340 175.187 175.510 0.028 0.000 1.114 186 N CA 0.801 53.868 53.050 0.027 0.000 0.717 186 N CB -1.126 37.361 38.487 -0.000 0.000 1.074 186 N HN 0.289 nan 8.380 nan 0.000 0.555 187 G N -1.264 107.558 108.800 0.037 0.000 3.099 187 G HA2 0.684 4.644 3.960 0.000 0.000 0.151 187 G HA3 0.684 4.644 3.960 0.000 0.000 0.151 187 G C 1.001 175.917 174.900 0.027 0.000 1.265 187 G CA 0.204 45.326 45.100 0.037 0.000 0.981 187 G HN 0.446 nan 8.290 nan 0.000 0.601 188 A N -0.530 122.306 122.820 0.027 0.000 1.930 188 A HA 0.024 4.344 4.320 0.000 0.000 0.217 188 A C 2.156 179.744 177.584 0.006 0.000 1.175 188 A CA 2.174 54.223 52.037 0.020 0.000 0.627 188 A CB -0.463 18.558 19.000 0.034 0.000 0.815 188 A HN 0.498 nan 8.150 nan 0.000 0.443 189 K N -0.784 119.616 120.400 0.000 0.000 2.097 189 K HA -0.117 4.203 4.320 0.000 0.000 0.205 189 K C 2.032 178.617 176.600 -0.026 0.000 1.050 189 K CA 1.688 57.956 56.287 -0.032 0.000 0.938 189 K CB -0.277 32.180 32.500 -0.072 0.000 0.718 189 K HN 0.495 nan 8.250 nan 0.000 0.442 190 T N 0.461 115.020 114.554 0.008 0.000 2.635 190 T HA -0.164 4.186 4.350 0.000 0.000 0.267 190 T C 1.790 176.497 174.700 0.011 0.000 1.040 190 T CA 2.072 64.193 62.100 0.035 0.000 1.156 190 T CB -0.598 68.310 68.868 0.066 0.000 0.863 190 T HN 0.336 nan 8.240 nan 0.000 0.430 191 T N 2.077 116.631 114.554 -0.001 0.000 2.665 191 T HA -0.118 4.232 4.350 0.000 0.000 0.268 191 T C 2.399 177.070 174.700 -0.049 0.000 1.035 191 T CA 1.382 63.472 62.100 -0.017 0.000 1.151 191 T CB -0.682 68.178 68.868 -0.014 0.000 0.862 191 T HN 0.476 nan 8.240 nan 0.000 0.438 192 A N 1.129 123.905 122.820 -0.073 0.000 1.933 192 A HA -0.018 4.302 4.320 0.000 0.000 0.218 192 A C 2.251 179.736 177.584 -0.166 0.000 1.175 192 A CA 1.368 53.319 52.037 -0.143 0.000 0.628 192 A CB -0.828 18.066 19.000 -0.177 0.000 0.814 192 A HN 0.413 nan 8.150 nan 0.000 0.444 193 L N 0.100 121.253 121.223 -0.116 0.000 1.990 193 L HA -0.161 4.179 4.340 0.000 0.000 0.213 193 L C 2.389 179.202 176.870 -0.095 0.000 1.072 193 L CA 2.210 56.984 54.840 -0.109 0.000 0.755 193 L CB -0.645 41.381 42.059 -0.055 0.000 0.889 193 L HN 0.161 nan 8.230 nan 0.000 0.432 194 V N 0.239 120.122 119.914 -0.050 0.000 2.332 194 V HA -0.352 3.768 4.120 0.000 0.000 0.248 194 V C 2.244 178.303 176.094 -0.058 0.000 1.055 194 V CA 2.403 64.681 62.300 -0.037 0.000 1.038 194 V CB -1.025 30.791 31.823 -0.012 0.000 0.651 194 V HN 0.590 nan 8.190 nan 0.000 0.450 195 N N -0.078 118.579 118.700 -0.071 0.000 2.106 195 N HA -0.137 4.603 4.740 0.000 0.000 0.188 195 N C 1.919 177.392 175.510 -0.062 0.000 1.029 195 N CA 1.178 54.192 53.050 -0.060 0.000 0.848 195 N CB -0.209 38.241 38.487 -0.063 0.000 1.007 195 N HN 0.396 nan 8.380 nan 0.000 0.423 196 L N 1.219 122.374 121.223 -0.113 0.000 1.991 196 L HA -0.268 4.072 4.340 0.000 0.000 0.221 196 L C 1.959 178.743 176.870 -0.144 0.000 1.079 196 L CA 1.499 56.271 54.840 -0.112 0.000 0.778 196 L CB -0.309 41.595 42.059 -0.259 0.000 0.893 196 L HN 0.029 nan 8.230 nan 0.000 0.437 197 V N -0.833 118.982 119.914 -0.163 0.000 2.358 197 V HA -0.290 3.830 4.120 0.000 0.000 0.246 197 V C 2.403 178.432 176.094 -0.108 0.000 1.047 197 V CA 1.983 64.192 62.300 -0.152 0.000 1.035 197 V CB -0.620 31.133 31.823 -0.116 0.000 0.658 197 V HN 0.536 nan 8.190 nan 0.000 0.452 198 Q N -0.000 119.755 119.800 -0.074 0.000 2.061 198 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 198 Q C 2.491 178.460 176.000 -0.053 0.000 0.984 198 Q CA 2.202 57.973 55.803 -0.053 0.000 0.846 198 Q CB -0.201 28.515 28.738 -0.036 0.000 0.902 198 Q HN 0.568 nan 8.270 nan 0.000 0.421 199 R N 0.106 120.579 120.500 -0.045 0.000 2.096 199 R HA -0.188 4.152 4.340 0.000 0.000 0.240 199 R C 2.140 178.399 176.300 -0.068 0.000 1.139 199 R CA 1.618 57.696 56.100 -0.037 0.000 0.952 199 R CB -0.344 29.955 30.300 -0.000 0.000 0.854 199 R HN 0.287 nan 8.270 nan 0.000 0.436 200 L N 0.596 121.752 121.223 -0.111 0.000 2.083 200 L HA -0.186 4.154 4.340 0.000 0.000 0.209 200 L C 2.503 179.296 176.870 -0.128 0.000 1.083 200 L CA 1.082 55.829 54.840 -0.156 0.000 0.752 200 L CB -0.448 41.448 42.059 -0.271 0.000 0.899 200 L HN 0.284 nan 8.230 nan 0.000 0.433 201 L N -0.269 120.888 121.223 -0.110 0.000 2.017 201 L HA -0.212 4.128 4.340 0.000 0.000 0.208 201 L C 2.374 179.210 176.870 -0.057 0.000 1.073 201 L CA 1.123 55.914 54.840 -0.082 0.000 0.745 201 L CB -0.676 41.343 42.059 -0.067 0.000 0.894 201 L HN 0.354 nan 8.230 nan 0.000 0.432 202 N N 0.355 119.027 118.700 -0.048 0.000 2.223 202 N HA -0.162 4.578 4.740 0.000 0.000 0.185 202 N C 1.338 176.829 175.510 -0.031 0.000 1.016 202 N CA 1.216 54.246 53.050 -0.033 0.000 0.863 202 N CB -0.534 37.938 38.487 -0.026 0.000 0.983 202 N HN 0.473 nan 8.380 nan 0.000 0.429 203 N N 0.117 118.793 118.700 -0.039 0.000 2.521 203 N HA 0.032 4.772 4.740 0.000 0.000 0.188 203 N C 0.472 175.965 175.510 -0.029 0.000 1.146 203 N CA 0.207 53.237 53.050 -0.032 0.000 0.893 203 N CB 0.209 38.673 38.487 -0.037 0.000 0.975 203 N HN 0.189 nan 8.380 nan 0.000 0.451 204 G N 1.255 110.034 108.800 -0.036 0.000 2.273 204 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 204 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 204 G C -0.015 174.865 174.900 -0.034 0.000 1.047 204 G CA -0.078 45.003 45.100 -0.031 0.000 0.869 204 G HN 0.133 nan 8.290 nan 0.000 0.502 205 V N 1.544 121.419 119.914 -0.064 0.000 2.649 205 V HA 0.395 4.515 4.120 0.000 0.000 0.292 205 V C -1.008 175.035 176.094 -0.084 0.000 1.055 205 V CA -0.935 61.326 62.300 -0.065 0.000 1.023 205 V CB 1.547 33.292 31.823 -0.130 0.000 0.992 205 V HN 0.305 nan 8.190 nan 0.000 0.480 206 P HA 0.296 nan 4.420 nan 0.000 0.238 206 P C -0.521 176.810 177.300 0.051 0.000 1.794 206 P CA 0.127 63.245 63.100 0.029 0.000 1.088 206 P CB 0.291 32.045 31.700 0.091 0.000 1.923 207 I N 1.845 122.321 120.570 -0.156 0.000 2.336 207 I HA 0.220 4.390 4.170 0.000 0.000 0.292 207 I C 0.388 176.442 176.117 -0.105 0.000 0.991 207 I CA -0.481 60.678 61.300 -0.235 0.000 1.227 207 I CB 1.453 39.070 38.000 -0.639 0.000 1.366 207 I HN -0.027 nan 8.210 nan 0.000 0.466 208 D N 5.718 126.075 120.400 -0.071 0.000 2.355 208 D HA 0.250 4.890 4.640 0.000 0.000 0.206 208 D C 0.525 176.653 176.300 -0.285 0.000 1.010 208 D CA 0.457 54.364 54.000 -0.156 0.000 0.875 208 D CB 1.022 41.731 40.800 -0.152 0.000 0.966 208 D HN 0.687 nan 8.370 nan 0.000 0.512 209 G N -0.325 108.250 108.800 -0.374 0.000 2.547 209 G HA2 0.431 4.391 3.960 0.000 0.000 0.291 209 G HA3 0.431 4.391 3.960 0.000 0.000 0.291 209 G C -1.758 173.169 174.900 0.045 0.000 1.471 209 G CA -0.494 44.390 45.100 -0.359 0.000 0.798 209 G HN -0.082 nan 8.290 nan 0.000 0.504 210 V N 0.219 120.314 119.914 0.301 0.000 2.448 210 V HA 0.767 4.888 4.120 0.000 0.000 0.295 210 V C 0.800 177.106 176.094 0.353 0.000 1.025 210 V CA -0.139 62.351 62.300 0.317 0.000 0.859 210 V CB 1.612 33.523 31.823 0.147 0.000 0.988 210 V HN 1.163 nan 8.190 nan 0.000 0.431 211 G N 3.320 112.238 108.800 0.197 0.000 2.332 211 G HA2 0.613 4.573 3.960 0.000 0.000 0.310 211 G HA3 0.613 4.573 3.960 0.000 0.000 0.310 211 G C -1.115 173.700 174.900 -0.141 0.000 1.123 211 G CA -0.227 44.886 45.100 0.021 0.000 0.873 211 G HN 0.430 nan 8.290 nan 0.000 0.460 212 F N 1.101 121.034 119.950 -0.029 0.000 2.361 212 F HA 0.296 4.823 4.527 0.000 0.000 0.364 212 F C 1.619 177.335 175.800 -0.142 0.000 1.117 212 F CA -0.551 57.422 58.000 -0.044 0.000 1.071 212 F CB 2.174 41.165 39.000 -0.016 0.000 1.188 212 F HN 0.542 nan 8.300 nan 0.000 0.464 213 Q N 2.915 122.686 119.800 -0.047 0.000 2.084 213 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 213 Q C 0.569 176.337 176.000 -0.385 0.000 0.978 213 Q CA 1.136 56.758 55.803 -0.303 0.000 0.844 213 Q CB -0.009 28.563 28.738 -0.276 0.000 0.898 213 Q HN 0.609 nan 8.270 nan 0.000 0.426 214 M N 0.472 119.987 119.600 -0.141 0.000 2.417 214 M HA -0.164 4.316 4.480 0.000 0.000 0.205 214 M C -1.256 174.954 176.300 -0.151 0.000 0.452 214 M CA 0.608 55.854 55.300 -0.089 0.000 0.512 214 M CB -2.150 30.393 32.600 -0.095 0.000 1.774 214 M HN 0.323 nan 8.290 nan 0.000 0.874 215 H N 0.784 119.917 119.070 0.104 0.000 3.224 215 H HA 0.458 5.014 4.556 0.000 0.000 0.265 215 H C 0.674 176.069 175.328 0.111 0.000 1.461 215 H CA 0.218 56.348 56.048 0.136 0.000 1.509 215 H CB -0.176 29.717 29.762 0.218 0.000 1.686 215 H HN 0.471 nan 8.280 nan 0.000 0.514 216 V N 0.608 120.609 119.914 0.144 0.000 3.177 216 V HA 0.585 4.705 4.120 0.000 0.000 0.319 216 V C 0.377 176.530 176.094 0.099 0.000 1.125 216 V CA -1.241 61.125 62.300 0.111 0.000 1.029 216 V CB 2.387 34.222 31.823 0.019 0.000 1.119 216 V HN 0.357 nan 8.190 nan 0.000 0.452 217 M N 0.755 120.434 119.600 0.131 0.000 2.706 217 M HA 0.475 4.955 4.480 0.000 0.000 0.304 217 M C 1.044 177.401 176.300 0.096 0.000 1.217 217 M CA -0.811 54.567 55.300 0.130 0.000 0.922 217 M CB 1.298 34.019 32.600 0.202 0.000 1.637 217 M HN 0.759 nan 8.290 nan 0.000 0.492 218 N N 0.741 119.504 118.700 0.105 0.000 2.137 218 N HA -0.145 4.595 4.740 0.000 0.000 0.190 218 N C 0.351 175.907 175.510 0.077 0.000 1.017 218 N CA 1.466 54.566 53.050 0.083 0.000 0.859 218 N CB 0.022 38.577 38.487 0.113 0.000 1.002 218 N HN 0.520 nan 8.380 nan 0.000 0.428 219 D N -2.397 118.073 120.400 0.116 0.000 2.500 219 D HA 0.045 4.685 4.640 0.000 0.000 0.217 219 D C -0.646 175.750 176.300 0.160 0.000 1.159 219 D CA -0.071 53.997 54.000 0.114 0.000 0.828 219 D CB 0.843 41.713 40.800 0.117 0.000 1.039 219 D HN 0.193 nan 8.370 nan 0.000 0.512 220 Y N 1.395 121.725 120.300 0.050 0.000 2.470 220 Y HA 0.367 4.917 4.550 0.000 0.000 0.341 220 Y C -2.760 173.172 175.900 0.052 0.000 1.021 220 Y CA -2.010 56.122 58.100 0.054 0.000 1.025 220 Y CB 2.274 40.780 38.460 0.078 0.000 1.266 220 Y HN -0.249 nan 8.280 nan 0.000 0.448 221 P HA 0.190 nan 4.420 nan 0.000 0.276 221 P C -0.794 176.265 177.300 -0.403 0.000 1.261 221 P CA -0.368 62.109 63.100 -1.038 0.000 0.800 221 P CB 0.835 32.085 31.700 -0.749 0.000 1.066 222 S N 0.121 115.644 115.700 -0.294 0.000 2.573 222 S HA 0.041 4.511 4.470 0.000 0.000 0.277 222 S C 1.388 175.918 174.600 -0.117 0.000 1.346 222 S CA -0.331 57.790 58.200 -0.131 0.000 1.034 222 S CB -0.441 62.714 63.200 -0.075 0.000 0.879 222 S HN 0.303 nan 8.310 nan 0.000 0.528 223 I N 1.374 121.898 120.570 -0.077 0.000 2.361 223 I HA 0.022 4.192 4.170 0.000 0.000 0.251 223 I C 2.548 178.625 176.117 -0.066 0.000 1.133 223 I CA 1.379 62.637 61.300 -0.070 0.000 1.413 223 I CB -1.713 36.257 38.000 -0.050 0.000 1.073 223 I HN 0.755 nan 8.210 nan 0.000 0.424 224 A N 1.421 124.208 122.820 -0.055 0.000 1.917 224 A HA -0.251 4.069 4.320 0.000 0.000 0.219 224 A C 2.233 179.783 177.584 -0.057 0.000 1.182 224 A CA 2.283 54.292 52.037 -0.047 0.000 0.633 224 A CB -0.922 18.057 19.000 -0.034 0.000 0.819 224 A HN 0.525 nan 8.150 nan 0.000 0.448 225 N N -0.093 118.564 118.700 -0.071 0.000 2.106 225 N HA -0.060 4.680 4.740 0.000 0.000 0.188 225 N C 1.712 177.173 175.510 -0.081 0.000 1.029 225 N CA 1.507 54.513 53.050 -0.073 0.000 0.848 225 N CB -0.431 37.997 38.487 -0.099 0.000 1.007 225 N HN 0.571 nan 8.380 nan 0.000 0.423 226 I N 0.971 121.478 120.570 -0.104 0.000 2.163 226 I HA -0.254 3.916 4.170 0.000 0.000 0.243 226 I C 2.633 178.666 176.117 -0.141 0.000 1.085 226 I CA 0.998 62.223 61.300 -0.124 0.000 1.347 226 I CB -0.195 37.730 38.000 -0.125 0.000 1.044 226 I HN 0.098 nan 8.210 nan 0.000 0.408 227 R N 0.568 121.004 120.500 -0.107 0.000 2.083 227 R HA -0.228 4.112 4.340 0.000 0.000 0.237 227 R C 2.385 178.630 176.300 -0.092 0.000 1.137 227 R CA 1.918 57.959 56.100 -0.099 0.000 0.951 227 R CB -0.283 29.976 30.300 -0.068 0.000 0.851 227 R HN 0.488 nan 8.270 nan 0.000 0.434 228 Q N -0.573 119.187 119.800 -0.066 0.000 2.061 228 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 228 Q C 2.141 178.121 176.000 -0.034 0.000 0.984 228 Q CA 1.749 57.526 55.803 -0.043 0.000 0.846 228 Q CB -0.200 28.522 28.738 -0.027 0.000 0.902 228 Q HN 0.376 nan 8.270 nan 0.000 0.421 229 A N 0.968 123.766 122.820 -0.037 0.000 1.883 229 A HA -0.229 4.091 4.320 0.000 0.000 0.217 229 A C 2.092 179.681 177.584 0.008 0.000 1.186 229 A CA 1.727 53.780 52.037 0.026 0.000 0.624 229 A CB -0.579 18.462 19.000 0.067 0.000 0.822 229 A HN 0.312 nan 8.150 nan 0.000 0.444 230 M N -1.243 118.238 119.600 -0.200 0.000 2.175 230 M HA -0.202 4.278 4.480 0.000 0.000 0.264 230 M C 2.479 178.740 176.300 -0.066 0.000 1.063 230 M CA 1.554 56.700 55.300 -0.256 0.000 1.119 230 M CB -0.505 31.870 32.600 -0.375 0.000 1.377 230 M HN 0.515 nan 8.290 nan 0.000 0.415 231 Q N 0.521 120.284 119.800 -0.062 0.000 2.050 231 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 231 Q C 1.979 177.980 176.000 0.001 0.000 0.980 231 Q CA 1.416 57.198 55.803 -0.034 0.000 0.840 231 Q CB -0.118 28.598 28.738 -0.036 0.000 0.898 231 Q HN 0.493 nan 8.270 nan 0.000 0.424 232 K N 0.089 120.501 120.400 0.020 0.000 2.113 232 K HA -0.176 4.144 4.320 0.000 0.000 0.208 232 K C 1.884 178.518 176.600 0.057 0.000 1.047 232 K CA 1.100 57.409 56.287 0.037 0.000 0.928 232 K CB -0.025 32.503 32.500 0.047 0.000 0.716 232 K HN 0.188 nan 8.250 nan 0.000 0.446 233 I N 0.264 120.897 120.570 0.105 0.000 2.480 233 I HA -0.135 4.035 4.170 0.000 0.000 0.251 233 I C 2.263 178.424 176.117 0.074 0.000 1.124 233 I CA 0.775 62.147 61.300 0.119 0.000 1.444 233 I CB -0.914 37.231 38.000 0.242 0.000 1.098 233 I HN -0.117 nan 8.210 nan 0.000 0.428 234 V N 1.833 121.780 119.914 0.054 0.000 2.317 234 V HA -0.304 3.816 4.120 0.000 0.000 0.251 234 V C 2.724 178.820 176.094 0.003 0.000 1.065 234 V CA 2.060 64.368 62.300 0.013 0.000 1.049 234 V CB -1.068 30.742 31.823 -0.022 0.000 0.651 234 V HN 0.479 nan 8.190 nan 0.000 0.450 235 A N -1.003 121.819 122.820 0.004 0.000 2.168 235 A HA -0.009 4.311 4.320 0.000 0.000 0.215 235 A C 2.093 179.676 177.584 -0.002 0.000 1.152 235 A CA 0.960 52.996 52.037 -0.003 0.000 0.716 235 A CB -0.427 18.571 19.000 -0.002 0.000 0.794 235 A HN 0.543 nan 8.150 nan 0.000 0.465 236 L N -1.091 120.134 121.223 0.003 0.000 2.275 236 L HA 0.016 4.356 4.340 0.000 0.000 0.215 236 L C 0.928 177.790 176.870 -0.012 0.000 1.119 236 L CA 0.960 55.797 54.840 -0.005 0.000 0.790 236 L CB -0.044 42.011 42.059 -0.006 0.000 0.919 236 L HN 0.436 nan 8.230 nan 0.000 0.443 237 S N -1.862 113.832 115.700 -0.010 0.000 2.578 237 S HA 0.297 4.767 4.470 0.000 0.000 0.285 237 S C -2.388 172.204 174.600 -0.012 0.000 1.126 237 S CA -0.824 57.367 58.200 -0.014 0.000 0.878 237 S CB 1.645 64.833 63.200 -0.019 0.000 1.091 237 S HN -0.179 nan 8.310 nan 0.000 0.450 238 P HA 0.171 nan 4.420 nan 0.000 0.255 238 P C 0.866 178.159 177.300 -0.012 0.000 1.248 238 P CA 0.509 63.601 63.100 -0.013 0.000 0.807 238 P CB 0.003 31.697 31.700 -0.011 0.000 1.150 239 T N -4.615 109.932 114.554 -0.012 0.000 2.954 239 T HA 0.159 4.509 4.350 0.000 0.000 0.252 239 T C 0.590 175.284 174.700 -0.010 0.000 0.983 239 T CA -0.241 61.853 62.100 -0.010 0.000 0.941 239 T CB -0.625 68.238 68.868 -0.009 0.000 1.141 239 T HN -0.163 nan 8.240 nan 0.000 0.500 240 L N 3.070 124.285 121.223 -0.013 0.000 2.601 240 L HA 0.260 4.600 4.340 0.000 0.000 0.277 240 L C 0.162 177.041 176.870 0.014 0.000 1.219 240 L CA 0.455 55.288 54.840 -0.012 0.000 0.915 240 L CB -0.114 41.945 42.059 0.001 0.000 1.160 240 L HN 0.210 nan 8.230 nan 0.000 0.494 241 K N 5.165 125.576 120.400 0.017 0.000 2.118 241 K HA 0.483 4.803 4.320 0.000 0.000 0.264 241 K C -0.677 176.055 176.600 0.220 0.000 1.000 241 K CA -0.663 55.685 56.287 0.101 0.000 0.929 241 K CB 1.086 33.672 32.500 0.143 0.000 1.021 241 K HN 0.391 nan 8.250 nan 0.000 0.463 242 I N 2.374 123.083 120.570 0.232 0.000 2.339 242 I HA 0.294 4.464 4.170 0.000 0.000 0.290 242 I C -0.295 176.056 176.117 0.392 0.000 0.994 242 I CA -0.475 61.022 61.300 0.328 0.000 1.191 242 I CB 1.058 39.194 38.000 0.227 0.000 1.343 242 I HN 0.558 nan 8.210 nan 0.000 0.458 243 K N 6.732 127.337 120.400 0.342 0.000 2.426 243 K HA 0.599 4.919 4.320 0.000 0.000 0.254 243 K C -1.059 175.547 176.600 0.010 0.000 0.936 243 K CA -0.574 55.742 56.287 0.048 0.000 0.801 243 K CB 1.895 34.154 32.500 -0.401 0.000 1.139 243 K HN 0.504 nan 8.250 nan 0.000 0.424 244 I N 4.539 125.021 120.570 -0.147 0.000 2.337 244 I HA 0.046 4.216 4.170 0.000 0.000 0.291 244 I C 1.331 177.331 176.117 -0.195 0.000 1.046 244 I CA -0.134 61.074 61.300 -0.154 0.000 1.324 244 I CB 1.443 39.282 38.000 -0.269 0.000 1.409 244 I HN 0.828 nan 8.210 nan 0.000 0.494 245 T N 0.917 115.345 114.554 -0.209 0.000 3.040 245 T HA 0.174 4.524 4.350 0.000 0.000 0.252 245 T C 0.790 175.336 174.700 -0.257 0.000 1.064 245 T CA 0.257 62.191 62.100 -0.277 0.000 1.110 245 T CB 0.144 68.820 68.868 -0.321 0.000 0.921 245 T HN 0.595 nan 8.240 nan 0.000 0.480 246 E N 0.953 120.945 120.200 -0.347 0.000 4.170 246 E HA 0.283 4.633 4.350 0.000 0.000 0.199 246 E C -1.165 175.250 176.600 -0.308 0.000 1.080 246 E CA -0.468 55.647 56.400 -0.476 0.000 1.446 246 E CB 0.748 29.693 29.700 -1.258 0.000 1.170 246 E HN 0.210 nan 8.360 nan 0.000 0.429 247 L N 2.905 124.093 121.223 -0.058 0.000 2.534 247 L HA 0.115 4.455 4.340 0.000 0.000 0.271 247 L C -0.576 176.422 176.870 0.214 0.000 1.178 247 L CA 0.692 55.540 54.840 0.013 0.000 0.907 247 L CB -0.050 42.050 42.059 0.068 0.000 1.164 247 L HN 0.152 nan 8.230 nan 0.000 0.482 248 D N 3.246 123.771 120.400 0.207 0.000 2.583 248 D HA 0.585 5.225 4.640 0.000 0.000 0.248 248 D C -1.412 174.962 176.300 0.123 0.000 1.209 248 D CA -0.601 53.578 54.000 0.298 0.000 0.848 248 D CB 1.635 42.723 40.800 0.480 0.000 1.431 248 D HN 0.197 nan 8.370 nan 0.000 0.436 249 V N 0.453 120.426 119.914 0.099 0.000 2.488 249 V HA 0.427 4.547 4.120 0.000 0.000 0.293 249 V C -0.210 175.949 176.094 0.108 0.000 1.027 249 V CA -0.814 61.485 62.300 -0.002 0.000 0.862 249 V CB 1.306 32.979 31.823 -0.251 0.000 1.008 249 V HN 0.428 nan 8.190 nan 0.000 0.428 250 R N 2.828 123.377 120.500 0.081 0.000 2.347 250 R HA 0.316 4.657 4.340 0.000 0.000 0.304 250 R C 0.705 177.119 176.300 0.191 0.000 1.072 250 R CA -0.542 55.623 56.100 0.108 0.000 0.980 250 R CB 0.980 31.249 30.300 -0.052 0.000 0.986 250 R HN 0.550 nan 8.270 nan 0.000 0.448 251 L N 1.948 123.345 121.223 0.291 0.000 2.083 251 L HA -0.119 4.221 4.340 0.000 0.000 0.209 251 L C 0.573 177.638 176.870 0.326 0.000 1.083 251 L CA 1.647 56.686 54.840 0.331 0.000 0.752 251 L CB -0.422 41.898 42.059 0.434 0.000 0.899 251 L HN 0.528 nan 8.230 nan 0.000 0.433 252 N N 0.380 119.282 118.700 0.336 0.000 2.479 252 N HA 0.108 4.849 4.740 0.000 0.000 0.285 252 N C -0.519 175.102 175.510 0.184 0.000 1.075 252 N CA -0.165 53.029 53.050 0.241 0.000 0.967 252 N CB 0.900 39.498 38.487 0.184 0.000 1.137 252 N HN -0.031 nan 8.380 nan 0.000 0.472 253 N N 2.447 121.199 118.700 0.086 0.000 2.564 253 N HA 0.298 5.038 4.740 0.000 0.000 0.248 253 N C -2.281 173.159 175.510 -0.116 0.000 0.986 253 N CA -1.886 51.180 53.050 0.028 0.000 0.921 253 N CB 1.463 39.992 38.487 0.070 0.000 1.136 253 N HN 0.271 nan 8.380 nan 0.000 0.509 254 P HA 0.134 nan 4.420 nan 0.000 0.257 254 P C -0.397 176.591 177.300 -0.521 0.000 1.325 254 P CA 0.305 63.138 63.100 -0.446 0.000 0.850 254 P CB -0.078 31.281 31.700 -0.568 0.000 1.324 255 Y N 0.113 120.395 120.300 -0.029 0.000 2.588 255 Y HA 0.119 4.669 4.550 0.000 0.000 0.247 255 Y C 1.298 177.150 175.900 -0.081 0.000 1.157 255 Y CA -0.590 57.472 58.100 -0.063 0.000 1.215 255 Y CB -0.187 38.208 38.460 -0.108 0.000 1.245 255 Y HN -0.025 nan 8.280 nan 0.000 0.534 256 D N -1.379 119.038 120.400 0.029 0.000 2.339 256 D HA 0.153 4.793 4.640 0.000 0.000 0.217 256 D C 1.859 178.163 176.300 0.007 0.000 1.050 256 D CA 0.602 54.610 54.000 0.013 0.000 0.856 256 D CB -0.126 40.682 40.800 0.012 0.000 0.922 256 D HN 0.232 nan 8.370 nan 0.000 0.518 257 G N 0.556 109.359 108.800 0.004 0.000 2.168 257 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 257 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 257 G C -0.040 174.853 174.900 -0.011 0.000 0.997 257 G CA 0.222 45.322 45.100 0.000 0.000 0.708 257 G HN 0.626 nan 8.290 nan 0.000 0.520 258 N N -0.215 118.472 118.700 -0.022 0.000 2.576 258 N HA 0.467 5.207 4.740 0.000 0.000 0.269 258 N C 1.047 176.527 175.510 -0.049 0.000 1.058 258 N CA 0.149 53.181 53.050 -0.030 0.000 0.860 258 N CB 1.278 39.751 38.487 -0.023 0.000 1.249 258 N HN 0.260 nan 8.380 nan 0.000 0.525 259 S N 0.848 116.518 115.700 -0.051 0.000 2.558 259 S HA 0.023 4.493 4.470 0.000 0.000 0.217 259 S C 1.208 175.766 174.600 -0.070 0.000 0.975 259 S CA 0.182 58.344 58.200 -0.064 0.000 0.912 259 S CB 0.006 63.171 63.200 -0.058 0.000 0.776 259 S HN 0.328 nan 8.310 nan 0.000 0.526 260 S N 3.407 119.069 115.700 -0.064 0.000 2.474 260 S HA -0.028 4.442 4.470 0.000 0.000 0.235 260 S C 1.481 176.015 174.600 -0.110 0.000 0.997 260 S CA 1.098 59.255 58.200 -0.073 0.000 0.949 260 S CB -0.397 62.771 63.200 -0.054 0.000 0.766 260 S HN 0.912 nan 8.310 nan 0.000 0.517 261 N N 0.926 119.553 118.700 -0.122 0.000 2.238 261 N HA 0.068 4.808 4.740 0.000 0.000 0.222 261 N C -1.266 174.085 175.510 -0.265 0.000 1.133 261 N CA -0.183 52.759 53.050 -0.180 0.000 0.854 261 N CB -0.099 38.322 38.487 -0.111 0.000 1.041 261 N HN 0.034 nan 8.380 nan 0.000 0.510 262 D N 0.705 120.972 120.400 -0.220 0.000 2.210 262 D HA 0.124 4.764 4.640 0.000 0.000 0.249 262 D C -0.494 175.657 176.300 -0.248 0.000 1.078 262 D CA -0.138 53.748 54.000 -0.189 0.000 0.875 262 D CB 0.578 41.318 40.800 -0.100 0.000 1.175 262 D HN 0.110 nan 8.370 nan 0.000 0.440 263 Y N 0.662 121.011 120.300 0.082 0.000 2.486 263 Y HA 0.144 4.694 4.550 0.000 0.000 0.348 263 Y C 1.850 177.816 175.900 0.109 0.000 1.000 263 Y CA -0.300 57.885 58.100 0.142 0.000 1.253 263 Y CB 0.633 39.276 38.460 0.304 0.000 1.140 263 Y HN 0.284 nan 8.280 nan 0.000 0.526 264 T N -1.763 112.898 114.554 0.179 0.000 3.054 264 T HA 0.136 4.486 4.350 0.000 0.000 0.255 264 T C 0.256 174.991 174.700 0.058 0.000 1.035 264 T CA -0.272 61.864 62.100 0.060 0.000 0.941 264 T CB 0.073 68.945 68.868 0.007 0.000 1.026 264 T HN 0.444 nan 8.240 nan 0.000 0.533 265 N N 0.890 119.677 118.700 0.144 0.000 2.314 265 N HA 0.340 5.080 4.740 0.000 0.000 0.294 265 N C 0.715 176.344 175.510 0.197 0.000 1.029 265 N CA -0.503 52.615 53.050 0.113 0.000 0.845 265 N CB 2.237 40.787 38.487 0.105 0.000 1.321 265 N HN 0.029 nan 8.380 nan 0.000 0.481 266 R N 2.630 123.187 120.500 0.095 0.000 2.139 266 R HA -0.034 4.306 4.340 0.000 0.000 0.243 266 R C 0.872 177.371 176.300 0.331 0.000 1.145 266 R CA 1.714 57.897 56.100 0.139 0.000 0.976 266 R CB -0.001 30.309 30.300 0.017 0.000 0.866 266 R HN 0.559 nan 8.270 nan 0.000 0.449 267 N N 0.475 119.295 118.700 0.200 0.000 2.457 267 N HA -0.095 4.645 4.740 0.000 0.000 0.180 267 N C 0.569 176.129 175.510 0.085 0.000 1.050 267 N CA 0.881 54.015 53.050 0.140 0.000 0.906 267 N CB -0.070 38.465 38.487 0.080 0.000 0.968 267 N HN 0.280 nan 8.380 nan 0.000 0.445 268 D N 0.030 120.499 120.400 0.116 0.000 2.123 268 D HA -0.071 4.569 4.640 0.000 0.000 0.196 268 D C 0.797 176.881 176.300 -0.360 0.000 0.992 268 D CA 0.955 54.938 54.000 -0.029 0.000 0.833 268 D CB 0.023 40.897 40.800 0.122 0.000 0.954 268 D HN 0.220 nan 8.370 nan 0.000 0.455 269 c N 0.151 118.314 118.600 -0.727 0.000 2.976 269 c HA 0.572 5.142 4.570 0.000 0.000 0.274 269 c C 2.000 175.563 174.090 -0.878 0.000 1.487 269 c CA -0.685 54.911 56.329 -1.221 0.000 1.789 269 c CB -0.524 40.564 42.510 -2.370 0.000 2.771 269 c HN 0.262 nan 8.230 nan 0.000 0.551 270 A N 0.512 123.150 122.820 -0.304 0.000 1.930 270 A HA 0.016 4.336 4.320 0.000 0.000 0.217 270 A C 1.832 179.367 177.584 -0.083 0.000 1.175 270 A CA 2.261 54.275 52.037 -0.038 0.000 0.627 270 A CB -0.037 19.016 19.000 0.090 0.000 0.815 270 A HN 0.382 nan 8.150 nan 0.000 0.443 271 V N -2.643 117.194 119.914 -0.129 0.000 3.029 271 V HA 0.273 4.393 4.120 0.000 0.000 0.230 271 V C 0.721 176.735 176.094 -0.133 0.000 1.254 271 V CA 0.958 63.202 62.300 -0.094 0.000 1.276 271 V CB 0.504 32.294 31.823 -0.054 0.000 1.080 271 V HN 0.373 nan 8.190 nan 0.000 0.495 272 S N -0.270 115.333 115.700 -0.162 0.000 2.572 272 S HA 0.653 5.123 4.470 0.000 0.000 0.274 272 S C -1.085 173.396 174.600 -0.199 0.000 1.150 272 S CA -0.196 57.910 58.200 -0.156 0.000 0.944 272 S CB 1.238 64.383 63.200 -0.091 0.000 1.071 272 S HN 0.844 nan 8.310 nan 0.000 0.479 273 c N 2.345 120.812 118.600 -0.220 0.000 3.292 273 c HA 0.847 5.417 4.570 0.000 0.000 0.338 273 c C 1.673 175.687 174.090 -0.126 0.000 1.323 273 c CA -0.053 56.151 56.329 -0.208 0.000 1.232 273 c CB 0.620 42.862 42.510 -0.446 0.000 1.517 273 c HN 1.132 nan 8.230 nan 0.000 0.470 274 A N 1.347 124.164 122.820 -0.006 0.000 1.908 274 A HA 0.153 4.473 4.320 0.000 0.000 0.218 274 A C 2.182 179.798 177.584 0.053 0.000 1.181 274 A CA 2.862 54.928 52.037 0.049 0.000 0.627 274 A CB -1.447 17.619 19.000 0.108 0.000 0.818 274 A HN 2.204 nan 8.150 nan 0.000 0.445 275 G N -0.482 108.368 108.800 0.083 0.000 2.462 275 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 275 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 275 G C 1.509 176.400 174.900 -0.015 0.000 1.121 275 G CA 1.007 46.162 45.100 0.091 0.000 0.758 275 G HN 0.453 nan 8.290 nan 0.000 0.559 276 L N 0.151 121.300 121.223 -0.123 0.000 2.109 276 L HA -0.010 4.330 4.340 0.000 0.000 0.207 276 L C 2.438 179.299 176.870 -0.016 0.000 1.086 276 L CA 0.967 55.754 54.840 -0.089 0.000 0.760 276 L CB -0.261 41.700 42.059 -0.163 0.000 0.910 276 L HN 0.081 nan 8.230 nan 0.000 0.437 277 D N -0.207 120.182 120.400 -0.018 0.000 2.117 277 D HA -0.187 4.453 4.640 0.000 0.000 0.198 277 D C 2.204 178.524 176.300 0.034 0.000 0.982 277 D CA 0.961 54.965 54.000 0.007 0.000 0.828 277 D CB -0.063 40.739 40.800 0.003 0.000 0.967 277 D HN 0.081 nan 8.370 nan 0.000 0.464 278 R N 1.202 121.730 120.500 0.047 0.000 2.092 278 R HA -0.096 4.244 4.340 0.000 0.000 0.231 278 R C 2.038 178.385 176.300 0.078 0.000 1.119 278 R CA 1.425 57.562 56.100 0.061 0.000 0.970 278 R CB -0.534 29.809 30.300 0.072 0.000 0.864 278 R HN 0.167 nan 8.270 nan 0.000 0.440 279 Q N 0.435 120.293 119.800 0.097 0.000 2.135 279 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 279 Q C 1.888 178.018 176.000 0.216 0.000 0.981 279 Q CA 2.098 57.995 55.803 0.156 0.000 0.856 279 Q CB -0.125 28.726 28.738 0.189 0.000 0.902 279 Q HN 0.406 nan 8.270 nan 0.000 0.425 280 K N -0.325 120.161 120.400 0.143 0.000 2.032 280 K HA -0.178 4.142 4.320 0.000 0.000 0.209 280 K C 1.875 178.542 176.600 0.111 0.000 1.048 280 K CA 1.363 57.720 56.287 0.117 0.000 0.927 280 K CB -0.244 32.285 32.500 0.049 0.000 0.712 280 K HN 0.260 nan 8.250 nan 0.000 0.441 281 A N 1.084 123.951 122.820 0.079 0.000 1.968 281 A HA -0.125 4.195 4.320 0.000 0.000 0.217 281 A C 2.063 179.683 177.584 0.060 0.000 1.169 281 A CA 1.363 53.434 52.037 0.057 0.000 0.638 281 A CB -0.424 18.601 19.000 0.041 0.000 0.812 281 A HN 0.322 nan 8.150 nan 0.000 0.446 282 R N -1.183 119.356 120.500 0.064 0.000 2.066 282 R HA -0.087 4.253 4.340 0.000 0.000 0.232 282 R C 1.730 178.025 176.300 -0.008 0.000 1.131 282 R CA 1.757 57.863 56.100 0.011 0.000 0.955 282 R CB -1.023 29.270 30.300 -0.011 0.000 0.851 282 R HN 0.518 nan 8.270 nan 0.000 0.432 283 Y N 0.805 121.116 120.300 0.019 0.000 2.181 283 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 283 Y C 2.346 178.244 175.900 -0.004 0.000 1.146 283 Y CA 2.120 60.226 58.100 0.009 0.000 1.164 283 Y CB -0.222 38.241 38.460 0.005 0.000 0.982 283 Y HN 0.120 nan 8.280 nan 0.000 0.515 284 K N 0.767 121.260 120.400 0.154 0.000 2.009 284 K HA -0.267 4.053 4.320 0.000 0.000 0.210 284 K C 2.133 178.766 176.600 0.055 0.000 1.049 284 K CA 1.985 58.319 56.287 0.079 0.000 0.929 284 K CB -0.245 32.286 32.500 0.051 0.000 0.714 284 K HN 0.559 nan 8.250 nan 0.000 0.440 285 E N 0.470 120.693 120.200 0.038 0.000 2.118 285 E HA -0.224 4.126 4.350 0.000 0.000 0.195 285 E C 2.000 178.606 176.600 0.010 0.000 0.992 285 E CA 1.486 57.896 56.400 0.017 0.000 0.804 285 E CB -0.370 29.333 29.700 0.005 0.000 0.741 285 E HN 0.406 nan 8.360 nan 0.000 0.458 286 I N 1.022 121.594 120.570 0.003 0.000 2.286 286 I HA -0.189 3.981 4.170 0.000 0.000 0.245 286 I C 2.406 178.542 176.117 0.032 0.000 1.104 286 I CA 0.581 61.875 61.300 -0.011 0.000 1.397 286 I CB 0.053 38.018 38.000 -0.057 0.000 1.072 286 I HN 0.036 nan 8.210 nan 0.000 0.417 287 V N 0.213 120.165 119.914 0.063 0.000 2.453 287 V HA -0.254 3.866 4.120 0.000 0.000 0.247 287 V C 2.359 178.534 176.094 0.135 0.000 1.048 287 V CA 1.572 63.934 62.300 0.103 0.000 1.049 287 V CB -0.595 31.291 31.823 0.106 0.000 0.672 287 V HN 0.441 nan 8.190 nan 0.000 0.457 288 Q N -0.070 119.781 119.800 0.086 0.000 2.061 288 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 288 Q C 2.446 178.475 176.000 0.049 0.000 0.984 288 Q CA 2.030 57.871 55.803 0.063 0.000 0.846 288 Q CB -0.439 28.320 28.738 0.036 0.000 0.902 288 Q HN 0.673 nan 8.270 nan 0.000 0.421 289 A N 0.063 122.904 122.820 0.036 0.000 1.908 289 A HA -0.240 4.080 4.320 0.000 0.000 0.218 289 A C 1.891 179.482 177.584 0.011 0.000 1.181 289 A CA 1.517 53.557 52.037 0.004 0.000 0.627 289 A CB -0.900 18.089 19.000 -0.018 0.000 0.818 289 A HN 0.534 nan 8.150 nan 0.000 0.445 290 Y N 0.424 120.672 120.300 -0.087 0.000 2.145 290 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 290 Y C 2.019 177.853 175.900 -0.109 0.000 1.145 290 Y CA 1.830 59.860 58.100 -0.118 0.000 1.148 290 Y CB -0.325 38.071 38.460 -0.107 0.000 0.981 290 Y HN 0.220 nan 8.280 nan 0.000 0.507 291 L N -0.182 121.051 121.223 0.016 0.000 2.017 291 L HA -0.222 4.118 4.340 0.000 0.000 0.208 291 L C 2.364 179.174 176.870 -0.101 0.000 1.073 291 L CA 1.890 56.700 54.840 -0.050 0.000 0.745 291 L CB -0.559 41.544 42.059 0.074 0.000 0.894 291 L HN 0.281 nan 8.230 nan 0.000 0.432 292 E N -0.689 119.473 120.200 -0.063 0.000 2.106 292 E HA -0.161 4.189 4.350 0.000 0.000 0.192 292 E C 2.128 178.669 176.600 -0.098 0.000 0.984 292 E CA 1.074 57.437 56.400 -0.063 0.000 0.806 292 E CB 0.128 29.804 29.700 -0.039 0.000 0.750 292 E HN 0.271 nan 8.360 nan 0.000 0.458 293 V N 0.636 120.468 119.914 -0.137 0.000 3.307 293 V HA 0.003 4.123 4.120 0.000 0.000 0.253 293 V C 0.466 176.445 176.094 -0.192 0.000 1.149 293 V CA 0.418 62.633 62.300 -0.141 0.000 1.112 293 V CB 1.053 32.796 31.823 -0.133 0.000 0.777 293 V HN -0.061 nan 8.190 nan 0.000 0.464 294 V N 2.727 122.455 119.914 -0.310 0.000 2.334 294 V HA 0.373 4.493 4.120 0.000 0.000 0.281 294 V C -2.454 173.460 176.094 -0.300 0.000 1.016 294 V CA -2.100 59.978 62.300 -0.369 0.000 0.832 294 V CB 1.138 32.547 31.823 -0.689 0.000 0.999 294 V HN 0.265 nan 8.190 nan 0.000 0.439 295 P HA 0.156 nan 4.420 nan 0.000 0.267 295 P C -2.611 174.619 177.300 -0.116 0.000 1.200 295 P CA -1.065 61.963 63.100 -0.120 0.000 0.772 295 P CB -0.264 31.390 31.700 -0.078 0.000 0.855 296 P HA 0.024 nan 4.420 nan 0.000 0.264 296 P C 1.036 178.332 177.300 -0.006 0.000 1.183 296 P CA 1.385 64.475 63.100 -0.018 0.000 0.763 296 P CB -0.013 31.695 31.700 0.015 0.000 0.807 297 G N 3.044 111.855 108.800 0.019 0.000 2.213 297 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 297 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 297 G C 0.818 175.729 174.900 0.017 0.000 0.991 297 G CA -0.200 44.917 45.100 0.029 0.000 0.629 297 G HN 0.549 nan 8.290 nan 0.000 0.517 298 R N -0.260 120.227 120.500 -0.022 0.000 2.565 298 R HA 0.245 4.585 4.340 0.000 0.000 0.347 298 R C 0.463 176.733 176.300 -0.049 0.000 1.010 298 R CA -0.447 55.641 56.100 -0.021 0.000 1.126 298 R CB 0.596 30.870 30.300 -0.043 0.000 1.331 298 R HN 0.205 nan 8.270 nan 0.000 0.552 299 R N 0.153 120.596 120.500 -0.095 0.000 2.196 299 R HA 0.172 4.512 4.340 0.000 0.000 0.340 299 R C 1.087 177.422 176.300 0.058 0.000 1.043 299 R CA -0.131 55.866 56.100 -0.173 0.000 0.883 299 R CB 1.108 31.055 30.300 -0.587 0.000 1.078 299 R HN 0.141 nan 8.270 nan 0.000 0.462 300 G N 1.697 110.605 108.800 0.181 0.000 2.572 300 G HA2 0.244 4.204 3.960 0.000 0.000 0.216 300 G HA3 0.244 4.204 3.960 0.000 0.000 0.216 300 G C 0.546 175.531 174.900 0.143 0.000 1.133 300 G CA 0.618 45.863 45.100 0.242 0.000 0.791 300 G HN 0.841 nan 8.290 nan 0.000 0.538 301 G N -1.120 107.769 108.800 0.148 0.000 2.340 301 G HA2 0.194 4.154 3.960 0.000 0.000 0.527 301 G HA3 0.194 4.154 3.960 0.000 0.000 0.527 301 G C -1.458 173.429 174.900 -0.022 0.000 1.381 301 G CA -0.905 44.319 45.100 0.208 0.000 1.001 301 G HN 0.348 nan 8.290 nan 0.000 0.626 302 I N 0.684 121.294 120.570 0.066 0.000 2.466 302 I HA 0.542 4.712 4.170 0.000 0.000 0.289 302 I C -0.162 175.965 176.117 0.016 0.000 1.026 302 I CA -0.659 60.588 61.300 -0.089 0.000 1.078 302 I CB 2.600 40.553 38.000 -0.078 0.000 1.249 302 I HN 0.464 nan 8.210 nan 0.000 0.429 303 T N 5.337 119.877 114.554 -0.024 0.000 2.812 303 T HA 0.452 4.802 4.350 0.000 0.000 0.282 303 T C -0.367 174.388 174.700 0.092 0.000 0.990 303 T CA -0.434 61.679 62.100 0.021 0.000 0.960 303 T CB 1.932 70.784 68.868 -0.028 0.000 0.948 303 T HN 0.118 nan 8.240 nan 0.000 0.438 304 V N 3.514 123.501 119.914 0.122 0.000 2.481 304 V HA 0.283 4.403 4.120 0.000 0.000 0.286 304 V C 0.019 176.236 176.094 0.204 0.000 1.042 304 V CA -0.855 61.569 62.300 0.206 0.000 0.928 304 V CB 1.592 33.565 31.823 0.250 0.000 0.986 304 V HN 0.906 nan 8.190 nan 0.000 0.462 305 W N 6.000 127.332 121.300 0.054 0.000 1.564 305 W HA 0.488 5.148 4.660 0.000 0.000 0.448 305 W C 0.574 177.130 176.519 0.062 0.000 0.601 305 W CA 0.599 57.968 57.345 0.040 0.000 2.326 305 W CB 0.170 29.718 29.460 0.147 0.000 1.355 305 W HN 0.873 nan 8.180 nan 0.000 0.382 306 G N 0.677 109.354 108.800 -0.206 0.000 2.357 306 G HA2 -0.169 3.791 3.960 0.000 0.000 0.643 306 G HA3 -0.169 3.791 3.960 0.000 0.000 0.643 306 G C -0.070 174.776 174.900 -0.091 0.000 1.358 306 G CA -0.684 44.276 45.100 -0.232 0.000 0.986 306 G HN 0.150 nan 8.290 nan 0.000 0.620 307 I N 0.882 121.393 120.570 -0.098 0.000 2.368 307 I HA 0.417 4.587 4.170 0.000 0.000 0.238 307 I C 1.677 177.881 176.117 0.144 0.000 1.076 307 I CA 1.364 62.661 61.300 -0.004 0.000 1.397 307 I CB -0.269 37.655 38.000 -0.127 0.000 1.141 307 I HN 0.848 nan 8.210 nan 0.000 0.430 308 A N 0.164 123.021 122.820 0.061 0.000 2.380 308 A HA 0.315 4.635 4.320 0.000 0.000 0.315 308 A C 0.130 177.744 177.584 0.050 0.000 1.101 308 A CA -0.558 51.543 52.037 0.107 0.000 0.771 308 A CB 0.906 19.919 19.000 0.021 0.000 1.287 308 A HN 0.190 nan 8.150 nan 0.000 0.436 309 D N 1.367 121.827 120.400 0.100 0.000 2.154 309 D HA -0.160 4.480 4.640 0.000 0.000 0.190 309 D C -0.852 175.281 176.300 -0.279 0.000 1.003 309 D CA 2.308 56.363 54.000 0.092 0.000 0.849 309 D CB -1.271 39.709 40.800 0.300 0.000 0.942 309 D HN 0.396 nan 8.370 nan 0.000 0.446 310 P HA -0.047 nan 4.420 nan 0.000 0.226 310 P C 0.515 177.466 177.300 -0.582 0.000 1.153 310 P CA 1.048 63.376 63.100 -1.286 0.000 0.777 310 P CB 0.024 31.296 31.700 -0.713 0.000 0.794 311 D N -1.025 119.200 120.400 -0.291 0.000 2.317 311 D HA -0.037 4.603 4.640 0.000 0.000 0.211 311 D C 0.875 177.153 176.300 -0.036 0.000 0.966 311 D CA 0.709 54.620 54.000 -0.147 0.000 0.876 311 D CB -0.546 40.175 40.800 -0.131 0.000 0.927 311 D HN 0.091 nan 8.370 nan 0.000 0.519 312 S N 1.433 117.152 115.700 0.031 0.000 2.531 312 S HA 0.011 4.481 4.470 0.000 0.000 0.279 312 S C 1.397 176.172 174.600 0.293 0.000 1.305 312 S CA -0.848 57.487 58.200 0.226 0.000 1.058 312 S CB 0.365 63.716 63.200 0.252 0.000 0.899 312 S HN 0.350 nan 8.310 nan 0.000 0.493 313 W N 5.687 127.046 121.300 0.099 0.000 2.336 313 W HA -0.106 4.554 4.660 0.000 0.000 0.277 313 W C 0.226 176.810 176.519 0.108 0.000 1.211 313 W CA 0.816 58.222 57.345 0.101 0.000 1.187 313 W CB -1.043 28.488 29.460 0.119 0.000 1.132 313 W HN 0.610 nan 8.180 nan 0.000 0.562 314 L N -0.023 121.016 121.223 -0.307 0.000 2.818 314 L HA 0.069 4.409 4.340 0.000 0.000 0.243 314 L C 1.931 178.804 176.870 0.005 0.000 1.185 314 L CA -0.468 54.164 54.840 -0.347 0.000 0.988 314 L CB -0.755 40.975 42.059 -0.548 0.000 1.292 314 L HN -0.235 nan 8.230 nan 0.000 0.519 315 Y N 1.386 121.637 120.300 -0.082 0.000 2.256 315 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 315 Y C 0.775 176.566 175.900 -0.181 0.000 1.155 315 Y CA 0.760 58.787 58.100 -0.122 0.000 1.203 315 Y CB 0.106 38.517 38.460 -0.082 0.000 0.980 315 Y HN -0.005 nan 8.280 nan 0.000 0.530 316 T N 2.399 116.890 114.554 -0.104 0.000 2.886 316 T HA 0.381 4.731 4.350 0.000 0.000 0.292 316 T C -1.462 173.186 174.700 -0.087 0.000 1.012 316 T CA -0.674 61.301 62.100 -0.208 0.000 0.982 316 T CB 1.490 70.244 68.868 -0.190 0.000 1.018 316 T HN 0.295 nan 8.240 nan 0.000 0.451 317 H N 1.453 120.394 119.070 -0.214 0.000 2.974 317 H HA 0.377 4.933 4.556 0.000 0.000 0.366 317 H C -0.651 174.582 175.328 -0.158 0.000 1.155 317 H CA -0.936 54.997 56.048 -0.191 0.000 1.186 317 H CB 1.017 30.630 29.762 -0.247 0.000 1.799 317 H HN 0.421 nan 8.280 nan 0.000 0.541 318 Q N 1.241 120.973 119.800 -0.113 0.000 2.461 318 Q HA -0.280 4.060 4.340 0.000 0.000 0.273 318 Q C -0.198 175.677 176.000 -0.208 0.000 1.163 318 Q CA 1.177 56.893 55.803 -0.144 0.000 0.929 318 Q CB -2.127 26.514 28.738 -0.161 0.000 1.334 318 Q HN 1.013 nan 8.270 nan 0.000 0.499 319 N N -1.266 117.316 118.700 -0.195 0.000 2.714 319 N HA -0.229 4.511 4.740 0.000 0.000 0.250 319 N C -0.685 174.680 175.510 -0.242 0.000 1.117 319 N CA 1.123 54.062 53.050 -0.186 0.000 0.719 319 N CB -0.510 37.902 38.487 -0.125 0.000 1.081 319 N HN 0.407 nan 8.380 nan 0.000 0.557 320 L N -0.079 120.921 121.223 -0.372 0.000 2.342 320 L HA 0.635 4.975 4.340 0.000 0.000 0.271 320 L C -2.044 174.534 176.870 -0.485 0.000 1.008 320 L CA -1.992 52.614 54.840 -0.389 0.000 0.818 320 L CB 1.768 43.570 42.059 -0.429 0.000 1.296 320 L HN -0.182 nan 8.230 nan 0.000 0.427 321 P HA 0.212 nan 4.420 nan 0.000 0.274 321 P C -1.374 175.425 177.300 -0.835 0.000 1.231 321 P CA -0.156 62.517 63.100 -0.713 0.000 0.790 321 P CB 1.559 32.831 31.700 -0.713 0.000 0.951 322 D N 0.412 120.215 120.400 -0.995 0.000 2.615 322 D HA 0.326 4.966 4.640 0.000 0.000 0.267 322 D C -1.245 174.705 176.300 -0.584 0.000 1.236 322 D CA -0.150 53.498 54.000 -0.588 0.000 0.839 322 D CB 1.549 42.402 40.800 0.088 0.000 1.380 322 D HN 0.391 nan 8.370 nan 0.000 0.433 323 W N 1.806 123.182 121.300 0.126 0.000 1.949 323 W HA 0.248 4.908 4.660 0.000 0.000 0.299 323 W C -2.389 174.241 176.519 0.185 0.000 0.959 323 W CA -1.096 56.350 57.345 0.167 0.000 1.665 323 W CB 1.421 30.935 29.460 0.090 0.000 1.829 323 W HN 0.169 nan 8.180 nan 0.000 0.375 324 P HA 0.041 nan 4.420 nan 0.000 0.251 324 P C 0.677 178.210 177.300 0.389 0.000 1.223 324 P CA 1.088 64.382 63.100 0.322 0.000 0.796 324 P CB 0.946 32.796 31.700 0.249 0.000 1.068 325 L N -2.010 119.423 121.223 0.349 0.000 2.391 325 L HA 0.364 4.704 4.340 0.000 0.000 0.266 325 L C 1.466 178.433 176.870 0.161 0.000 1.035 325 L CA -0.983 54.039 54.840 0.304 0.000 0.877 325 L CB 0.685 42.904 42.059 0.267 0.000 1.504 325 L HN -0.307 nan 8.230 nan 0.000 0.503 326 L N -0.647 120.617 121.223 0.068 0.000 2.416 326 L HA 0.190 4.530 4.340 0.000 0.000 0.216 326 L C -0.379 176.275 176.870 -0.361 0.000 1.098 326 L CA 0.487 55.200 54.840 -0.213 0.000 0.840 326 L CB 0.151 42.053 42.059 -0.262 0.000 0.981 326 L HN 0.233 nan 8.230 nan 0.000 0.462 327 F N 0.291 120.287 119.950 0.077 0.000 2.522 327 F HA 0.297 4.824 4.527 0.000 0.000 0.324 327 F C 0.541 176.378 175.800 0.062 0.000 1.077 327 F CA -1.350 56.672 58.000 0.037 0.000 0.944 327 F CB 1.005 40.015 39.000 0.016 0.000 1.175 327 F HN -0.056 nan 8.300 nan 0.000 0.468 328 N N -0.155 118.681 118.700 0.226 0.000 2.495 328 N HA 0.138 4.878 4.740 0.000 0.000 0.294 328 N C 0.143 175.748 175.510 0.160 0.000 1.276 328 N CA -0.485 52.678 53.050 0.188 0.000 0.973 328 N CB 0.075 38.647 38.487 0.141 0.000 1.143 328 N HN 0.455 nan 8.380 nan 0.000 0.589 329 D N -1.549 118.949 120.400 0.163 0.000 2.309 329 D HA -0.093 4.547 4.640 0.000 0.000 0.212 329 D C 0.116 176.453 176.300 0.061 0.000 0.968 329 D CA 1.247 55.308 54.000 0.101 0.000 0.882 329 D CB -0.469 40.422 40.800 0.153 0.000 0.918 329 D HN 0.608 nan 8.370 nan 0.000 0.503 330 N N -0.097 118.644 118.700 0.069 0.000 2.235 330 N HA 0.117 4.857 4.740 0.000 0.000 0.209 330 N C -0.339 175.192 175.510 0.036 0.000 1.122 330 N CA -0.143 52.932 53.050 0.042 0.000 0.845 330 N CB 0.722 39.233 38.487 0.041 0.000 1.004 330 N HN -0.151 nan 8.380 nan 0.000 0.499 331 L N 0.206 121.462 121.223 0.055 0.000 4.089 331 L HA -0.224 4.116 4.340 0.000 0.000 0.408 331 L C -0.632 176.310 176.870 0.120 0.000 1.184 331 L CA 1.223 56.087 54.840 0.039 0.000 0.947 331 L CB -2.209 39.808 42.059 -0.070 0.000 2.066 331 L HN 0.394 nan 8.230 nan 0.000 0.851 332 Q N 0.697 120.597 119.800 0.166 0.000 2.222 332 Q HA 0.527 4.867 4.340 0.000 0.000 0.252 332 Q C -1.961 174.139 176.000 0.167 0.000 0.926 332 Q CA -1.850 54.045 55.803 0.153 0.000 0.899 332 Q CB 0.978 29.750 28.738 0.056 0.000 1.250 332 Q HN 0.098 nan 8.270 nan 0.000 0.441 333 P HA 0.086 nan 4.420 nan 0.000 0.271 333 P C -0.419 176.750 177.300 -0.218 0.000 1.220 333 P CA 0.177 63.008 63.100 -0.448 0.000 0.768 333 P CB 0.757 32.102 31.700 -0.592 0.000 0.848 334 K N 4.504 124.776 120.400 -0.213 0.000 2.127 334 K HA 0.247 4.567 4.320 0.000 0.000 0.240 334 K C -1.453 175.111 176.600 -0.059 0.000 1.024 334 K CA -1.748 54.484 56.287 -0.092 0.000 0.918 334 K CB -0.216 32.248 32.500 -0.060 0.000 1.108 334 K HN 0.164 nan 8.250 nan 0.000 0.485 335 P HA -0.244 nan 4.420 nan 0.000 0.216 335 P C 0.800 178.083 177.300 -0.029 0.000 1.150 335 P CA 1.451 64.540 63.100 -0.019 0.000 0.843 335 P CB 0.030 31.722 31.700 -0.013 0.000 0.787 336 A N -0.839 121.956 122.820 -0.042 0.000 1.896 336 A HA -0.308 4.012 4.320 0.000 0.000 0.220 336 A C 2.271 179.686 177.584 -0.282 0.000 1.206 336 A CA 2.158 54.113 52.037 -0.137 0.000 0.647 336 A CB -2.065 16.791 19.000 -0.240 0.000 0.828 336 A HN 0.194 nan 8.150 nan 0.000 0.455 337 Y N 0.327 120.398 120.300 -0.382 0.000 2.102 337 Y HA -0.309 4.241 4.550 0.000 0.000 0.280 337 Y C 2.596 178.356 175.900 -0.234 0.000 1.178 337 Y CA 2.600 60.469 58.100 -0.386 0.000 1.146 337 Y CB -0.152 38.010 38.460 -0.496 0.000 0.968 337 Y HN 0.352 nan 8.280 nan 0.000 0.504 338 Q N -0.573 119.159 119.800 -0.115 0.000 2.230 338 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 338 Q C 2.524 178.443 176.000 -0.135 0.000 0.963 338 Q CA 1.078 56.809 55.803 -0.118 0.000 0.866 338 Q CB -0.860 27.870 28.738 -0.013 0.000 0.931 338 Q HN 0.653 nan 8.270 nan 0.000 0.452 339 G N 0.274 109.013 108.800 -0.102 0.000 2.422 339 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 339 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 339 G C 1.565 176.422 174.900 -0.073 0.000 1.146 339 G CA 0.832 45.905 45.100 -0.044 0.000 0.769 339 G HN 0.265 nan 8.290 nan 0.000 0.547 340 V N 0.355 120.166 119.914 -0.170 0.000 2.379 340 V HA -0.114 4.006 4.120 0.000 0.000 0.245 340 V C 2.964 178.932 176.094 -0.210 0.000 1.044 340 V CA 1.134 63.331 62.300 -0.171 0.000 1.036 340 V CB -0.163 31.498 31.823 -0.269 0.000 0.664 340 V HN 0.231 nan 8.190 nan 0.000 0.453 341 V N 0.189 119.904 119.914 -0.331 0.000 2.287 341 V HA -0.300 3.820 4.120 0.000 0.000 0.248 341 V C 2.442 178.457 176.094 -0.132 0.000 1.053 341 V CA 2.251 64.395 62.300 -0.260 0.000 1.027 341 V CB -0.660 30.980 31.823 -0.304 0.000 0.646 341 V HN 0.620 nan 8.190 nan 0.000 0.447 342 E N 0.308 120.446 120.200 -0.102 0.000 2.049 342 E HA -0.258 4.092 4.350 0.000 0.000 0.198 342 E C 2.333 178.916 176.600 -0.028 0.000 1.007 342 E CA 1.542 57.912 56.400 -0.051 0.000 0.809 342 E CB -0.439 29.241 29.700 -0.033 0.000 0.749 342 E HN 0.598 nan 8.360 nan 0.000 0.450 343 A N 1.196 124.006 122.820 -0.017 0.000 1.877 343 A HA -0.175 4.145 4.320 0.000 0.000 0.216 343 A C 2.244 179.844 177.584 0.028 0.000 1.186 343 A CA 1.219 53.266 52.037 0.017 0.000 0.620 343 A CB -0.748 18.276 19.000 0.039 0.000 0.822 343 A HN 0.145 nan 8.150 nan 0.000 0.443 344 L N -0.171 121.057 121.223 0.009 0.000 2.131 344 L HA -0.099 4.241 4.340 0.000 0.000 0.210 344 L C 1.438 178.309 176.870 0.001 0.000 1.092 344 L CA 0.471 55.322 54.840 0.017 0.000 0.759 344 L CB -0.480 41.553 42.059 -0.043 0.000 0.903 344 L HN 0.249 nan 8.230 nan 0.000 0.435 345 S N 0.000 115.688 115.700 -0.020 0.000 2.498 345 S HA 0.000 4.470 4.470 0.000 0.000 0.327 345 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 345 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 345 S HN 0.000 nan 8.310 nan 0.000 0.517