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 1w2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLASLADFPI GVAVAASGGN ADIFTSSARQ NIVRAEFNQI TAENIMKMSY DATA SEQUENCE MYSGSNFSFT NSDRLVSWAA QNGQTVHGHT 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 NEYTNRNDCA VSCAGLDRQK ARYKEIVQAY LEVVPPGRRG DATA SEQUENCE GITVWGIADP DSWLYTHQNL PDWPLLFNDN LQPKPAYQGV VEALSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.848 174.900 -0.086 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 L N 0.582 121.704 121.223 -0.169 0.000 2.042 2 L HA -0.062 4.276 4.340 -0.003 0.000 0.210 2 L C 3.307 180.049 176.870 -0.213 0.000 1.076 2 L CA 2.057 56.740 54.840 -0.261 0.000 0.749 2 L CB -0.514 41.304 42.059 -0.403 0.000 0.893 2 L HN 0.661 nan 8.230 nan 0.000 0.432 3 A N -0.803 121.900 122.820 -0.195 0.000 1.972 3 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 3 A C 2.394 179.894 177.584 -0.140 0.000 1.169 3 A CA 1.738 53.686 52.037 -0.149 0.000 0.635 3 A CB -0.480 18.469 19.000 -0.085 0.000 0.810 3 A HN 0.383 nan 8.150 nan 0.000 0.446 4 S N -0.309 115.323 115.700 -0.115 0.000 2.547 4 S HA 0.038 4.506 4.470 -0.003 0.000 0.235 4 S C 1.200 175.738 174.600 -0.103 0.000 0.980 4 S CA 0.783 58.928 58.200 -0.092 0.000 0.941 4 S CB -0.282 62.879 63.200 -0.066 0.000 0.763 4 S HN 0.545 nan 8.310 nan 0.000 0.532 5 L N 0.236 121.378 121.223 -0.136 0.000 2.640 5 L HA 0.425 4.763 4.340 -0.003 0.000 0.230 5 L C 0.606 177.365 176.870 -0.185 0.000 1.123 5 L CA -0.244 54.515 54.840 -0.135 0.000 0.900 5 L CB -0.053 41.927 42.059 -0.131 0.000 1.146 5 L HN 0.185 nan 8.230 nan 0.000 0.484 6 A N -0.941 121.719 122.820 -0.268 0.000 2.566 6 A HA 0.581 4.899 4.320 -0.003 0.000 0.292 6 A C -0.895 176.465 177.584 -0.373 0.000 1.112 6 A CA -0.479 51.277 52.037 -0.469 0.000 0.707 6 A CB 1.311 19.765 19.000 -0.910 0.000 1.302 6 A HN -0.005 nan 8.150 nan 0.000 0.409 7 D N 0.298 120.486 120.400 -0.353 0.000 2.538 7 D HA 0.350 4.988 4.640 -0.003 0.000 0.231 7 D C -0.837 175.493 176.300 0.051 0.000 1.229 7 D CA 0.670 54.615 54.000 -0.091 0.000 0.828 7 D CB 0.042 40.857 40.800 0.025 0.000 1.035 7 D HN 0.396 nan 8.370 nan 0.000 0.495 8 F N -1.814 118.176 119.950 0.066 0.000 2.643 8 F HA 0.683 5.208 4.527 -0.003 0.000 0.314 8 F C -2.960 172.877 175.800 0.062 0.000 1.096 8 F CA -3.173 54.877 58.000 0.083 0.000 0.953 8 F CB 0.192 39.278 39.000 0.143 0.000 1.345 8 F HN -0.389 nan 8.300 nan 0.000 0.468 9 P HA 0.141 nan 4.420 nan 0.000 0.265 9 P C -0.703 176.705 177.300 0.181 0.000 1.193 9 P CA 0.168 63.366 63.100 0.163 0.000 0.765 9 P CB 0.408 32.184 31.700 0.127 0.000 0.823 10 I N 3.293 123.924 120.570 0.102 0.000 2.390 10 I HA 0.442 4.610 4.170 -0.003 0.000 0.283 10 I C 0.839 177.139 176.117 0.306 0.000 1.016 10 I CA -0.049 61.344 61.300 0.155 0.000 1.151 10 I CB 0.796 38.821 38.000 0.042 0.000 1.293 10 I HN 0.386 nan 8.210 nan 0.000 0.458 11 G N 4.461 113.406 108.800 0.242 0.000 2.685 11 G HA2 0.721 4.679 3.960 -0.003 0.000 0.298 11 G HA3 0.721 4.679 3.960 -0.003 0.000 0.298 11 G C -1.554 173.208 174.900 -0.231 0.000 1.277 11 G CA -0.652 44.494 45.100 0.077 0.000 0.986 11 G HN 0.329 nan 8.290 nan 0.000 0.487 12 V N -0.713 118.913 119.914 -0.480 0.000 3.012 12 V HA 0.750 4.868 4.120 -0.003 0.000 0.307 12 V C -0.226 175.594 176.094 -0.457 0.000 1.166 12 V CA -0.427 61.478 62.300 -0.659 0.000 0.974 12 V CB 1.807 32.817 31.823 -1.354 0.000 1.040 12 V HN 1.469 nan 8.190 nan 0.000 0.428 13 A N 5.123 127.640 122.820 -0.504 0.000 2.366 13 A HA 0.712 5.030 4.320 -0.003 0.000 0.272 13 A C -0.272 176.955 177.584 -0.595 0.000 1.135 13 A CA 0.196 51.799 52.037 -0.723 0.000 0.804 13 A CB 0.679 18.756 19.000 -1.537 0.000 1.064 13 A HN 1.854 nan 8.150 nan 0.000 0.499 14 V N 0.008 119.619 119.914 -0.505 0.000 2.680 14 V HA 0.894 5.012 4.120 -0.003 0.000 0.309 14 V C 0.254 176.106 176.094 -0.403 0.000 1.052 14 V CA -0.484 61.552 62.300 -0.440 0.000 0.908 14 V CB 1.068 32.626 31.823 -0.442 0.000 1.001 14 V HN 1.465 nan 8.190 nan 0.000 0.431 15 A N 2.974 125.579 122.820 -0.357 0.000 2.302 15 A HA 0.924 5.243 4.320 -0.003 0.000 0.285 15 A C 0.618 178.035 177.584 -0.279 0.000 1.105 15 A CA -0.106 51.767 52.037 -0.273 0.000 0.816 15 A CB 1.354 20.227 19.000 -0.212 0.000 1.067 15 A HN 2.484 nan 8.150 nan 0.000 0.489 16 A N 0.828 123.545 122.820 -0.172 0.000 2.816 16 A HA 0.517 4.835 4.320 -0.003 0.000 0.208 16 A C 0.233 177.843 177.584 0.044 0.000 0.896 16 A CA 0.239 52.228 52.037 -0.081 0.000 1.183 16 A CB -0.232 18.726 19.000 -0.070 0.000 1.249 16 A HN 0.773 nan 8.150 nan 0.000 0.484 17 S N 0.326 116.034 115.700 0.015 0.000 2.843 17 S HA 0.530 4.998 4.470 -0.003 0.000 0.249 17 S C 0.701 175.326 174.600 0.042 0.000 1.047 17 S CA 0.352 58.586 58.200 0.055 0.000 1.042 17 S CB 0.350 63.587 63.200 0.062 0.000 0.936 17 S HN 2.132 nan 8.310 nan 0.000 0.531 18 G N 0.807 109.625 108.800 0.031 0.000 2.796 18 G HA2 0.365 4.323 3.960 -0.003 0.000 0.571 18 G HA3 0.365 4.323 3.960 -0.003 0.000 0.571 18 G C 0.187 175.084 174.900 -0.005 0.000 1.370 18 G CA -0.534 44.576 45.100 0.018 0.000 0.856 18 G HN 1.501 nan 8.290 nan 0.000 0.538 19 G N -1.249 107.545 108.800 -0.008 0.000 2.795 19 G HA2 0.062 4.021 3.960 -0.003 0.000 0.664 19 G HA3 0.062 4.021 3.960 -0.003 0.000 0.664 19 G C 0.623 175.500 174.900 -0.039 0.000 1.381 19 G CA 0.617 45.704 45.100 -0.021 0.000 0.853 19 G HN 1.688 nan 8.290 nan 0.000 0.545 20 N N 0.008 118.678 118.700 -0.049 0.000 2.309 20 N HA 0.014 4.753 4.740 -0.003 0.000 0.182 20 N C 2.441 177.899 175.510 -0.085 0.000 1.018 20 N CA 1.911 54.925 53.050 -0.060 0.000 0.876 20 N CB -0.338 38.111 38.487 -0.063 0.000 0.972 20 N HN 1.093 nan 8.380 nan 0.000 0.434 21 A N 0.081 122.840 122.820 -0.100 0.000 2.218 21 A HA -0.029 4.289 4.320 -0.003 0.000 0.209 21 A C 0.674 178.157 177.584 -0.168 0.000 1.168 21 A CA -0.157 51.798 52.037 -0.137 0.000 0.804 21 A CB -0.094 18.819 19.000 -0.144 0.000 0.834 21 A HN 0.077 nan 8.150 nan 0.000 0.482 22 D N 0.277 120.595 120.400 -0.137 0.000 2.472 22 D HA 0.000 4.638 4.640 -0.003 0.000 0.248 22 D C 0.906 177.060 176.300 -0.242 0.000 1.174 22 D CA -0.051 53.854 54.000 -0.159 0.000 0.883 22 D CB 0.496 41.261 40.800 -0.057 0.000 1.149 22 D HN 0.164 nan 8.370 nan 0.000 0.488 23 I N 4.630 124.935 120.570 -0.442 0.000 2.493 23 I HA -0.162 4.006 4.170 -0.003 0.000 0.254 23 I C 1.483 177.238 176.117 -0.603 0.000 1.160 23 I CA 0.962 61.892 61.300 -0.617 0.000 1.445 23 I CB -0.180 37.259 38.000 -0.934 0.000 1.086 23 I HN 0.342 nan 8.210 nan 0.000 0.433 24 F N 0.363 120.113 119.950 -0.334 0.000 2.325 24 F HA -0.068 4.458 4.527 -0.003 0.000 0.299 24 F C 2.228 177.944 175.800 -0.140 0.000 1.090 24 F CA 1.453 59.301 58.000 -0.253 0.000 1.392 24 F CB -1.112 37.786 39.000 -0.170 0.000 1.053 24 F HN 0.219 nan 8.300 nan 0.000 0.521 25 T N -5.075 109.497 114.554 0.031 0.000 3.132 25 T HA 0.220 4.569 4.350 -0.003 0.000 0.274 25 T C 0.465 175.150 174.700 -0.024 0.000 1.011 25 T CA -0.105 62.006 62.100 0.018 0.000 0.899 25 T CB 0.043 68.927 68.868 0.027 0.000 1.089 25 T HN -0.004 nan 8.240 nan 0.000 0.543 26 S N 0.783 116.443 115.700 -0.067 0.000 2.622 26 S HA 0.452 4.920 4.470 -0.003 0.000 0.283 26 S C 1.112 175.676 174.600 -0.059 0.000 1.197 26 S CA -0.603 57.555 58.200 -0.071 0.000 1.146 26 S CB 0.669 63.805 63.200 -0.107 0.000 1.007 26 S HN 0.275 nan 8.310 nan 0.000 0.478 27 S N 3.871 119.558 115.700 -0.022 0.000 2.370 27 S HA -0.137 4.331 4.470 -0.003 0.000 0.226 27 S C 2.299 176.890 174.600 -0.014 0.000 1.033 27 S CA 1.527 59.728 58.200 0.002 0.000 1.011 27 S CB -0.475 62.731 63.200 0.010 0.000 0.852 27 S HN 0.913 nan 8.310 nan 0.000 0.457 28 A N 1.790 124.589 122.820 -0.036 0.000 1.908 28 A HA -0.152 4.167 4.320 -0.003 0.000 0.218 28 A C 2.189 179.720 177.584 -0.089 0.000 1.181 28 A CA 1.541 53.545 52.037 -0.056 0.000 0.627 28 A CB -0.476 18.488 19.000 -0.059 0.000 0.818 28 A HN 0.432 nan 8.150 nan 0.000 0.445 29 R N -0.832 119.605 120.500 -0.105 0.000 2.073 29 R HA -0.089 4.249 4.340 -0.003 0.000 0.229 29 R C 2.492 178.740 176.300 -0.086 0.000 1.120 29 R CA 1.443 57.459 56.100 -0.139 0.000 0.967 29 R CB -0.302 29.893 30.300 -0.176 0.000 0.862 29 R HN 0.676 nan 8.270 nan 0.000 0.436 30 Q N 0.217 119.993 119.800 -0.039 0.000 2.124 30 Q HA -0.137 4.202 4.340 -0.003 0.000 0.202 30 Q C 1.622 177.704 176.000 0.137 0.000 0.977 30 Q CA 1.159 57.037 55.803 0.126 0.000 0.850 30 Q CB -0.079 28.806 28.738 0.245 0.000 0.901 30 Q HN 0.331 nan 8.270 nan 0.000 0.429 31 N N 0.709 119.438 118.700 0.049 0.000 2.142 31 N HA -0.100 4.638 4.740 -0.003 0.000 0.186 31 N C 1.772 177.281 175.510 -0.000 0.000 1.023 31 N CA 1.005 54.069 53.050 0.024 0.000 0.852 31 N CB -0.167 38.317 38.487 -0.004 0.000 0.998 31 N HN 0.252 nan 8.380 nan 0.000 0.424 32 I N 0.390 120.926 120.570 -0.057 0.000 2.226 32 I HA -0.206 3.963 4.170 -0.003 0.000 0.245 32 I C 2.031 178.189 176.117 0.068 0.000 1.100 32 I CA 0.669 61.905 61.300 -0.106 0.000 1.374 32 I CB -0.192 37.595 38.000 -0.356 0.000 1.057 32 I HN -0.097 nan 8.210 nan 0.000 0.413 33 V N 0.698 120.700 119.914 0.147 0.000 2.287 33 V HA -0.325 3.793 4.120 -0.003 0.000 0.248 33 V C 2.613 178.846 176.094 0.231 0.000 1.053 33 V CA 2.020 64.502 62.300 0.302 0.000 1.027 33 V CB -0.784 31.203 31.823 0.274 0.000 0.646 33 V HN 0.396 nan 8.190 nan 0.000 0.447 34 R N -0.170 120.416 120.500 0.144 0.000 2.081 34 R HA -0.158 4.181 4.340 -0.003 0.000 0.235 34 R C 2.245 178.563 176.300 0.029 0.000 1.131 34 R CA 1.663 57.796 56.100 0.055 0.000 0.960 34 R CB -0.384 29.930 30.300 0.022 0.000 0.856 34 R HN 0.528 nan 8.270 nan 0.000 0.436 35 A N 0.135 122.969 122.820 0.024 0.000 1.970 35 A HA -0.059 4.260 4.320 -0.003 0.000 0.216 35 A C 1.541 179.102 177.584 -0.038 0.000 1.170 35 A CA 1.056 53.089 52.037 -0.006 0.000 0.645 35 A CB 0.069 19.066 19.000 -0.006 0.000 0.816 35 A HN 0.286 nan 8.150 nan 0.000 0.447 36 E N -1.923 118.224 120.200 -0.088 0.000 2.391 36 E HA 0.244 4.593 4.350 -0.003 0.000 0.206 36 E C -0.607 175.681 176.600 -0.519 0.000 0.851 36 E CA 0.132 56.336 56.400 -0.326 0.000 1.059 36 E CB 0.220 29.610 29.700 -0.516 0.000 1.065 36 E HN 0.513 nan 8.360 nan 0.000 0.512 37 F N 1.821 121.793 119.950 0.036 0.000 2.541 37 F HA 0.283 4.808 4.527 -0.002 0.000 0.331 37 F C 1.059 176.858 175.800 -0.002 0.000 1.057 37 F CA -0.947 57.063 58.000 0.018 0.000 0.975 37 F CB 0.879 39.895 39.000 0.026 0.000 1.246 37 F HN -0.160 nan 8.300 nan 0.000 0.484 38 N N -0.030 118.783 118.700 0.189 0.000 2.232 38 N HA 0.143 4.881 4.740 -0.003 0.000 0.240 38 N C -0.954 174.603 175.510 0.079 0.000 1.307 38 N CA -0.270 52.834 53.050 0.089 0.000 0.859 38 N CB 0.659 39.166 38.487 0.033 0.000 1.260 38 N HN 0.739 nan 8.380 nan 0.000 0.501 39 Q N 0.554 120.417 119.800 0.105 0.000 2.391 39 Q HA 0.534 4.873 4.340 -0.003 0.000 0.279 39 Q C -1.702 174.306 176.000 0.013 0.000 1.028 39 Q CA -0.936 54.897 55.803 0.050 0.000 0.836 39 Q CB 2.243 31.003 28.738 0.035 0.000 1.414 39 Q HN 0.355 nan 8.270 nan 0.000 0.397 40 I N -1.207 119.356 120.570 -0.011 0.000 2.740 40 I HA 0.738 4.906 4.170 -0.003 0.000 0.303 40 I C -0.898 175.168 176.117 -0.084 0.000 1.044 40 I CA -0.668 60.586 61.300 -0.077 0.000 1.064 40 I CB 2.635 40.605 38.000 -0.050 0.000 1.249 40 I HN 0.389 nan 8.210 nan 0.000 0.433 41 T N 3.399 117.869 114.554 -0.140 0.000 2.829 41 T HA 0.660 5.008 4.350 -0.003 0.000 0.280 41 T C -0.041 174.532 174.700 -0.211 0.000 0.999 41 T CA -0.483 61.551 62.100 -0.111 0.000 0.983 41 T CB 1.625 70.490 68.868 -0.004 0.000 0.968 41 T HN 0.845 nan 8.240 nan 0.000 0.446 42 A N 1.903 124.631 122.820 -0.154 0.000 2.454 42 A HA 0.234 4.553 4.320 -0.003 0.000 0.260 42 A C 1.382 178.865 177.584 -0.169 0.000 1.106 42 A CA -0.298 51.633 52.037 -0.177 0.000 0.780 42 A CB -0.051 18.876 19.000 -0.122 0.000 1.044 42 A HN 1.063 nan 8.150 nan 0.000 0.498 43 E N 2.051 122.058 120.200 -0.323 0.000 2.110 43 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 43 E C 0.704 177.309 176.600 0.009 0.000 0.988 43 E CA 1.714 57.904 56.400 -0.350 0.000 0.804 43 E CB 0.085 29.505 29.700 -0.465 0.000 0.745 43 E HN 0.816 nan 8.360 nan 0.000 0.458 44 N N -0.690 117.966 118.700 -0.072 0.000 2.113 44 N HA 0.030 4.769 4.740 -0.003 0.000 0.236 44 N C 1.506 176.734 175.510 -0.471 0.000 1.263 44 N CA 0.422 53.416 53.050 -0.092 0.000 0.831 44 N CB 0.378 38.834 38.487 -0.051 0.000 1.259 44 N HN 0.216 nan 8.380 nan 0.000 0.469 45 I N -1.599 118.702 120.570 -0.449 0.000 3.646 45 I HA 0.254 4.422 4.170 -0.003 0.000 0.301 45 I C 1.063 177.046 176.117 -0.223 0.000 1.276 45 I CA 0.587 61.518 61.300 -0.615 0.000 1.254 45 I CB -0.198 37.656 38.000 -0.245 0.000 1.020 45 I HN -0.124 nan 8.210 nan 0.000 0.473 46 M N 0.494 120.036 119.600 -0.098 0.000 2.405 46 M HA 0.303 4.781 4.480 -0.003 0.000 0.292 46 M C 0.326 176.731 176.300 0.175 0.000 1.111 46 M CA -0.100 55.251 55.300 0.085 0.000 0.979 46 M CB 0.355 32.965 32.600 0.017 0.000 1.426 46 M HN 0.086 nan 8.290 nan 0.000 0.509 47 K N 0.400 120.886 120.400 0.144 0.000 2.187 47 K HA 0.196 4.514 4.320 -0.003 0.000 0.247 47 K C 1.043 177.880 176.600 0.394 0.000 1.019 47 K CA -0.004 56.444 56.287 0.268 0.000 0.893 47 K CB 0.787 33.483 32.500 0.325 0.000 1.025 47 K HN 0.152 nan 8.250 nan 0.000 0.500 48 M N 0.558 120.337 119.600 0.299 0.000 2.065 48 M HA -0.218 4.260 4.480 -0.003 0.000 0.259 48 M C 2.208 178.739 176.300 0.385 0.000 1.069 48 M CA 2.150 57.637 55.300 0.312 0.000 1.110 48 M CB -0.472 32.164 32.600 0.059 0.000 1.328 48 M HN 0.737 nan 8.290 nan 0.000 0.405 49 S N -0.586 115.228 115.700 0.190 0.000 2.474 49 S HA -0.119 4.349 4.470 -0.003 0.000 0.235 49 S C 1.589 176.283 174.600 0.156 0.000 0.997 49 S CA 0.723 58.999 58.200 0.127 0.000 0.949 49 S CB -0.922 62.193 63.200 -0.142 0.000 0.766 49 S HN 0.465 nan 8.310 nan 0.000 0.517 50 Y N 1.406 121.811 120.300 0.174 0.000 2.574 50 Y HA 0.176 4.724 4.550 -0.003 0.000 0.294 50 Y C 2.212 178.171 175.900 0.097 0.000 1.142 50 Y CA 0.542 58.727 58.100 0.142 0.000 1.314 50 Y CB -0.430 38.122 38.460 0.153 0.000 0.991 50 Y HN 0.261 nan 8.280 nan 0.000 0.555 51 M N -1.030 118.699 119.600 0.215 0.000 2.659 51 M HA 0.013 4.491 4.480 -0.003 0.000 0.243 51 M C -0.912 175.032 176.300 -0.595 0.000 1.111 51 M CA 0.699 55.895 55.300 -0.173 0.000 1.070 51 M CB -1.089 31.458 32.600 -0.089 0.000 1.525 51 M HN 0.089 nan 8.290 nan 0.000 0.517 52 Y N -1.277 118.968 120.300 -0.092 0.000 2.499 52 Y HA 0.440 4.988 4.550 -0.003 0.000 0.347 52 Y C 0.160 175.987 175.900 -0.121 0.000 0.987 52 Y CA -1.059 56.939 58.100 -0.169 0.000 1.044 52 Y CB 1.727 40.078 38.460 -0.181 0.000 1.245 52 Y HN -0.163 nan 8.280 nan 0.000 0.461 53 S N 1.941 117.664 115.700 0.038 0.000 2.566 53 S HA 0.617 5.085 4.470 -0.003 0.000 0.324 53 S C 0.384 174.995 174.600 0.018 0.000 1.081 53 S CA 0.238 58.448 58.200 0.016 0.000 1.105 53 S CB -0.142 63.058 63.200 -0.000 0.000 0.981 53 S HN 1.269 nan 8.310 nan 0.000 0.464 54 G N 4.213 113.012 108.800 -0.001 0.000 2.611 54 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.301 54 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.301 54 G C 0.908 175.793 174.900 -0.025 0.000 1.233 54 G CA 0.599 45.688 45.100 -0.019 0.000 0.993 54 G HN 1.760 nan 8.290 nan 0.000 0.553 55 S N 0.672 116.358 115.700 -0.023 0.000 2.575 55 S HA 0.267 4.735 4.470 -0.003 0.000 0.215 55 S C 0.606 175.210 174.600 0.007 0.000 0.966 55 S CA 0.596 58.773 58.200 -0.038 0.000 0.911 55 S CB 0.048 63.227 63.200 -0.035 0.000 0.780 55 S HN 0.635 nan 8.310 nan 0.000 0.514 56 N N 1.279 119.999 118.700 0.033 0.000 2.456 56 N HA 0.470 5.208 4.740 -0.003 0.000 0.296 56 N C -0.854 174.641 175.510 -0.026 0.000 1.102 56 N CA -0.627 52.441 53.050 0.031 0.000 0.924 56 N CB 0.515 39.027 38.487 0.041 0.000 1.186 56 N HN 0.129 nan 8.380 nan 0.000 0.492 57 F N 0.510 120.421 119.950 -0.064 0.000 2.553 57 F HA 0.112 4.637 4.527 -0.003 0.000 0.356 57 F C 1.409 176.941 175.800 -0.446 0.000 1.142 57 F CA 0.479 58.203 58.000 -0.459 0.000 1.322 57 F CB 0.525 39.216 39.000 -0.515 0.000 1.126 57 F HN 0.175 nan 8.300 nan 0.000 0.599 58 S N 3.131 118.537 115.700 -0.490 0.000 2.720 58 S HA 0.473 4.941 4.470 -0.003 0.000 0.278 58 S C -0.524 173.795 174.600 -0.468 0.000 1.172 58 S CA -0.577 57.425 58.200 -0.330 0.000 1.019 58 S CB 0.050 63.173 63.200 -0.127 0.000 1.049 58 S HN 0.429 nan 8.310 nan 0.000 0.483 59 F N 2.394 122.303 119.950 -0.068 0.000 2.654 59 F HA 0.231 4.756 4.527 -0.003 0.000 0.303 59 F C 2.139 177.971 175.800 0.055 0.000 1.099 59 F CA -0.226 57.728 58.000 -0.077 0.000 1.270 59 F CB 0.085 38.790 39.000 -0.492 0.000 1.024 59 F HN 0.493 nan 8.300 nan 0.000 0.548 60 T N 0.035 114.693 114.554 0.173 0.000 2.635 60 T HA -0.254 4.094 4.350 -0.003 0.000 0.267 60 T C 1.788 176.585 174.700 0.162 0.000 1.040 60 T CA 2.205 64.394 62.100 0.148 0.000 1.156 60 T CB -0.363 68.557 68.868 0.087 0.000 0.863 60 T HN 0.386 nan 8.240 nan 0.000 0.430 61 N N 0.656 119.455 118.700 0.166 0.000 2.250 61 N HA -0.060 4.678 4.740 -0.003 0.000 0.181 61 N C 2.246 177.900 175.510 0.239 0.000 1.017 61 N CA 1.121 54.269 53.050 0.164 0.000 0.866 61 N CB -0.042 38.543 38.487 0.164 0.000 0.985 61 N HN 0.421 nan 8.380 nan 0.000 0.429 62 S N 0.779 116.662 115.700 0.305 0.000 2.387 62 S HA -0.077 4.391 4.470 -0.003 0.000 0.226 62 S C 1.346 176.202 174.600 0.427 0.000 1.026 62 S CA 0.918 59.335 58.200 0.363 0.000 0.972 62 S CB -0.167 63.328 63.200 0.493 0.000 0.814 62 S HN 0.114 nan 8.310 nan 0.000 0.477 63 D N 1.759 122.428 120.400 0.447 0.000 2.123 63 D HA -0.100 4.538 4.640 -0.003 0.000 0.196 63 D C 2.062 178.533 176.300 0.286 0.000 0.992 63 D CA 1.037 55.264 54.000 0.380 0.000 0.833 63 D CB -0.388 40.589 40.800 0.295 0.000 0.954 63 D HN 0.454 nan 8.370 nan 0.000 0.455 64 R N 0.081 120.728 120.500 0.246 0.000 2.081 64 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 64 R C 2.209 178.756 176.300 0.413 0.000 1.131 64 R CA 0.854 57.088 56.100 0.223 0.000 0.960 64 R CB -0.349 29.973 30.300 0.036 0.000 0.856 64 R HN 0.146 nan 8.270 nan 0.000 0.436 65 L N 0.433 121.925 121.223 0.448 0.000 2.109 65 L HA -0.077 4.262 4.340 -0.003 0.000 0.207 65 L C 2.039 179.090 176.870 0.302 0.000 1.086 65 L CA 1.340 56.417 54.840 0.395 0.000 0.760 65 L CB -0.196 41.982 42.059 0.199 0.000 0.910 65 L HN -0.034 nan 8.230 nan 0.000 0.437 66 V N -1.147 118.914 119.914 0.246 0.000 2.427 66 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 66 V C 2.519 178.725 176.094 0.186 0.000 1.051 66 V CA 1.750 64.160 62.300 0.183 0.000 1.048 66 V CB -0.576 31.369 31.823 0.204 0.000 0.666 66 V HN 0.458 nan 8.190 nan 0.000 0.456 67 S N -1.526 114.305 115.700 0.220 0.000 2.387 67 S HA -0.204 4.264 4.470 -0.003 0.000 0.226 67 S C 1.487 176.197 174.600 0.182 0.000 1.026 67 S CA 1.382 59.683 58.200 0.168 0.000 0.972 67 S CB -0.392 62.905 63.200 0.161 0.000 0.814 67 S HN 0.790 nan 8.310 nan 0.000 0.477 68 W N 2.565 123.936 121.300 0.119 0.000 2.338 68 W HA -0.176 4.482 4.660 -0.004 0.000 0.304 68 W C 2.397 178.939 176.519 0.038 0.000 1.212 68 W CA 1.463 58.871 57.345 0.105 0.000 1.264 68 W CB -0.558 29.003 29.460 0.168 0.000 1.142 68 W HN 0.255 nan 8.180 nan 0.000 0.512 69 A N 0.634 123.601 122.820 0.245 0.000 1.877 69 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 69 A C 2.075 179.579 177.584 -0.133 0.000 1.186 69 A CA 2.557 54.620 52.037 0.043 0.000 0.620 69 A CB -1.580 17.500 19.000 0.132 0.000 0.822 69 A HN 0.431 nan 8.150 nan 0.000 0.443 70 A N -0.934 121.850 122.820 -0.061 0.000 2.019 70 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 70 A C 2.036 179.543 177.584 -0.129 0.000 1.164 70 A CA 1.560 53.555 52.037 -0.069 0.000 0.644 70 A CB -0.444 18.544 19.000 -0.020 0.000 0.805 70 A HN 0.675 nan 8.150 nan 0.000 0.449 71 Q N -0.736 118.947 119.800 -0.196 0.000 2.432 71 Q HA 0.073 4.411 4.340 -0.003 0.000 0.205 71 Q C 0.197 175.987 176.000 -0.350 0.000 0.945 71 Q CA 0.499 56.161 55.803 -0.234 0.000 0.924 71 Q CB 0.171 28.780 28.738 -0.216 0.000 1.016 71 Q HN 0.609 nan 8.270 nan 0.000 0.503 72 N N -0.694 117.698 118.700 -0.513 0.000 2.433 72 N HA 0.122 4.860 4.740 -0.003 0.000 0.270 72 N C -0.072 175.226 175.510 -0.354 0.000 1.354 72 N CA 0.508 53.213 53.050 -0.576 0.000 0.889 72 N CB 1.797 39.552 38.487 -1.220 0.000 1.285 72 N HN 0.257 nan 8.380 nan 0.000 0.503 73 G N 1.374 110.041 108.800 -0.222 0.000 2.143 73 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.248 73 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.248 73 G C -0.223 174.631 174.900 -0.078 0.000 0.991 73 G CA 0.034 45.061 45.100 -0.121 0.000 0.689 73 G HN 0.245 nan 8.290 nan 0.000 0.522 74 Q N 0.868 120.614 119.800 -0.090 0.000 2.333 74 Q HA 0.570 4.908 4.340 -0.003 0.000 0.267 74 Q C 0.704 176.696 176.000 -0.012 0.000 1.012 74 Q CA 0.136 55.927 55.803 -0.021 0.000 0.824 74 Q CB 1.757 30.507 28.738 0.020 0.000 1.290 74 Q HN 0.603 nan 8.270 nan 0.000 0.449 75 T N -1.920 112.636 114.554 0.004 0.000 2.732 75 T HA 0.602 4.950 4.350 -0.003 0.000 0.287 75 T C 0.279 174.975 174.700 -0.007 0.000 0.993 75 T CA -0.551 61.549 62.100 0.000 0.000 0.966 75 T CB 0.702 69.579 68.868 0.014 0.000 1.047 75 T HN 0.269 nan 8.240 nan 0.000 0.527 76 V N 1.136 121.027 119.914 -0.038 0.000 2.638 76 V HA 0.345 4.463 4.120 -0.003 0.000 0.306 76 V C -0.432 175.591 176.094 -0.118 0.000 1.052 76 V CA -0.932 61.314 62.300 -0.090 0.000 0.885 76 V CB 1.501 33.232 31.823 -0.154 0.000 0.999 76 V HN 1.011 nan 8.190 nan 0.000 0.424 77 H N 3.093 122.032 119.070 -0.219 0.000 2.519 77 H HA 0.501 5.055 4.556 -0.003 0.000 0.316 77 H C 0.221 175.332 175.328 -0.362 0.000 1.065 77 H CA -0.239 55.654 56.048 -0.258 0.000 1.264 77 H CB 1.690 31.350 29.762 -0.169 0.000 1.413 77 H HN 0.849 nan 8.280 nan 0.000 0.465 78 G N 3.091 111.300 108.800 -0.984 0.000 2.355 78 G HA2 0.111 4.069 3.960 -0.003 0.000 0.276 78 G HA3 0.111 4.069 3.960 -0.003 0.000 0.276 78 G C -0.930 173.713 174.900 -0.429 0.000 1.198 78 G CA -0.232 44.200 45.100 -1.112 0.000 0.876 78 G HN 0.774 nan 8.290 nan 0.000 0.478 79 H N 0.592 119.532 119.070 -0.217 0.000 2.991 79 H HA 0.609 5.163 4.556 -0.003 0.000 0.304 79 H C -0.535 174.845 175.328 0.088 0.000 1.040 79 H CA -0.205 55.810 56.048 -0.054 0.000 1.410 79 H CB 1.474 31.219 29.762 -0.028 0.000 1.529 79 H HN 0.632 nan 8.280 nan 0.000 0.509 80 T N 4.128 118.688 114.554 0.010 0.000 2.886 80 T HA 0.184 4.533 4.350 -0.003 0.000 0.330 80 T C 0.449 175.227 174.700 0.130 0.000 1.488 80 T CA -0.671 61.450 62.100 0.035 0.000 1.054 80 T CB 0.830 69.477 68.868 -0.369 0.000 1.348 80 T HN 0.503 nan 8.240 nan 0.000 0.489 81 L N 2.248 123.488 121.223 0.029 0.000 2.179 81 L HA 0.343 4.681 4.340 -0.003 0.000 0.208 81 L C 0.160 177.027 176.870 -0.006 0.000 1.096 81 L CA 0.534 55.334 54.840 -0.066 0.000 0.779 81 L CB 0.280 42.124 42.059 -0.357 0.000 0.922 81 L HN 0.398 nan 8.230 nan 0.000 0.443 82 V N -1.073 118.824 119.914 -0.029 0.000 2.559 82 V HA 0.318 4.437 4.120 -0.003 0.000 0.289 82 V C -1.658 174.524 176.094 0.146 0.000 1.036 82 V CA -0.593 61.647 62.300 -0.101 0.000 0.887 82 V CB 1.978 33.696 31.823 -0.175 0.000 1.022 82 V HN 0.174 nan 8.190 nan 0.000 0.442 83 W N 5.296 126.593 121.300 -0.006 0.000 3.372 83 W HA 0.504 5.162 4.660 -0.003 0.000 0.315 83 W C 1.002 177.679 176.519 0.263 0.000 1.223 83 W CA -0.948 56.467 57.345 0.118 0.000 1.202 83 W CB 1.476 30.910 29.460 -0.042 0.000 1.367 83 W HN 0.777 nan 8.180 nan 0.000 0.531 84 H N 1.201 120.361 119.070 0.149 0.000 2.502 84 H HA 0.239 4.793 4.556 -0.003 0.000 0.283 84 H C -1.621 173.562 175.328 -0.243 0.000 1.015 84 H CA 0.159 56.243 56.048 0.061 0.000 1.298 84 H CB -1.266 28.568 29.762 0.119 0.000 1.411 84 H HN 0.022 nan 8.280 nan 0.000 0.556 85 P HA -0.012 nan 4.420 nan 0.000 0.267 85 P C 1.127 178.180 177.300 -0.412 0.000 1.205 85 P CA 0.766 63.498 63.100 -0.612 0.000 0.765 85 P CB 1.169 32.349 31.700 -0.868 0.000 0.828 86 S N 3.350 118.939 115.700 -0.185 0.000 2.383 86 S HA -0.273 4.196 4.470 -0.003 0.000 0.229 86 S C 1.879 176.381 174.600 -0.163 0.000 1.030 86 S CA 1.418 59.524 58.200 -0.157 0.000 1.002 86 S CB -1.732 61.425 63.200 -0.071 0.000 0.829 86 S HN 0.588 nan 8.310 nan 0.000 0.467 87 Y N 3.138 123.349 120.300 -0.149 0.000 2.315 87 Y HA -0.031 4.517 4.550 -0.003 0.000 0.288 87 Y C 1.991 177.823 175.900 -0.112 0.000 1.154 87 Y CA 1.171 59.203 58.100 -0.113 0.000 1.229 87 Y CB -0.794 37.620 38.460 -0.077 0.000 0.980 87 Y HN 0.523 nan 8.280 nan 0.000 0.540 88 Q N 0.690 119.949 119.800 -0.902 0.000 2.194 88 Q HA 0.322 4.660 4.340 -0.003 0.000 0.214 88 Q C -0.454 175.320 176.000 -0.376 0.000 0.838 88 Q CA -0.071 55.359 55.803 -0.621 0.000 0.972 88 Q CB -0.399 27.920 28.738 -0.698 0.000 1.131 88 Q HN 0.496 nan 8.270 nan 0.000 0.498 89 L N 2.740 123.736 121.223 -0.379 0.000 2.453 89 L HA 0.312 4.651 4.340 -0.003 0.000 0.272 89 L C -2.044 174.562 176.870 -0.439 0.000 1.182 89 L CA -1.982 52.633 54.840 -0.375 0.000 0.858 89 L CB 0.353 42.189 42.059 -0.372 0.000 1.120 89 L HN 0.048 nan 8.230 nan 0.000 0.474 90 P HA 0.070 nan 4.420 nan 0.000 0.269 90 P C -0.093 176.739 177.300 -0.781 0.000 1.215 90 P CA -0.279 62.338 63.100 -0.804 0.000 0.780 90 P CB 0.499 31.420 31.700 -1.297 0.000 0.898 91 N N 1.187 119.556 118.700 -0.553 0.000 2.289 91 N HA -0.133 4.605 4.740 -0.003 0.000 0.184 91 N C 1.521 176.880 175.510 -0.253 0.000 1.016 91 N CA 0.957 53.804 53.050 -0.338 0.000 0.872 91 N CB -0.493 37.862 38.487 -0.220 0.000 0.973 91 N HN 0.678 nan 8.380 nan 0.000 0.433 92 W N 0.575 121.735 121.300 -0.234 0.000 2.525 92 W HA 0.193 4.851 4.660 -0.003 0.000 0.259 92 W C 0.120 176.573 176.519 -0.110 0.000 1.253 92 W CA 0.048 57.293 57.345 -0.167 0.000 1.262 92 W CB -0.411 28.926 29.460 -0.206 0.000 1.122 92 W HN -0.079 nan 8.180 nan 0.000 0.607 93 A N 2.064 124.533 122.820 -0.584 0.000 3.056 93 A HA 0.407 4.725 4.320 -0.003 0.000 0.274 93 A C -0.235 177.320 177.584 -0.048 0.000 1.661 93 A CA 0.178 51.949 52.037 -0.443 0.000 1.363 93 A CB -0.471 17.920 19.000 -1.014 0.000 1.139 93 A HN 0.130 nan 8.150 nan 0.000 0.598 94 S N 0.092 115.928 115.700 0.227 0.000 2.536 94 S HA 0.321 4.789 4.470 -0.003 0.000 0.271 94 S C 0.066 174.717 174.600 0.085 0.000 1.134 94 S CA -0.615 57.628 58.200 0.073 0.000 0.897 94 S CB 1.091 64.304 63.200 0.022 0.000 1.094 94 S HN 0.491 nan 8.310 nan 0.000 0.473 95 D N 2.346 122.720 120.400 -0.043 0.000 2.351 95 D HA -0.026 4.612 4.640 -0.003 0.000 0.216 95 D C 0.941 177.222 176.300 -0.032 0.000 0.968 95 D CA 0.864 54.814 54.000 -0.083 0.000 0.899 95 D CB 0.149 40.894 40.800 -0.091 0.000 0.907 95 D HN 0.407 nan 8.370 nan 0.000 0.514 96 S N 0.224 115.926 115.700 0.003 0.000 2.575 96 S HA -0.026 4.442 4.470 -0.003 0.000 0.215 96 S C 0.625 175.249 174.600 0.041 0.000 0.966 96 S CA -0.398 57.808 58.200 0.010 0.000 0.911 96 S CB 0.124 63.324 63.200 0.001 0.000 0.780 96 S HN 0.149 nan 8.310 nan 0.000 0.514 97 N N 1.571 120.327 118.700 0.094 0.000 2.485 97 N HA 0.441 5.179 4.740 -0.003 0.000 0.243 97 N C 0.589 176.181 175.510 0.137 0.000 0.987 97 N CA -0.193 52.938 53.050 0.136 0.000 0.940 97 N CB 1.109 39.736 38.487 0.234 0.000 1.122 97 N HN 0.025 nan 8.380 nan 0.000 0.509 98 A N 3.801 126.668 122.820 0.078 0.000 2.070 98 A HA -0.112 4.206 4.320 -0.003 0.000 0.220 98 A C 1.158 178.786 177.584 0.073 0.000 1.159 98 A CA 1.063 53.133 52.037 0.055 0.000 0.656 98 A CB -0.196 18.820 19.000 0.027 0.000 0.800 98 A HN 0.745 nan 8.150 nan 0.000 0.453 99 N N -1.173 117.582 118.700 0.093 0.000 2.295 99 N HA 0.079 4.817 4.740 -0.003 0.000 0.221 99 N C 0.719 176.290 175.510 0.101 0.000 1.129 99 N CA -0.087 53.004 53.050 0.068 0.000 0.836 99 N CB -0.184 38.323 38.487 0.032 0.000 1.040 99 N HN 0.515 nan 8.380 nan 0.000 0.494 100 F N 2.378 122.354 119.950 0.042 0.000 2.091 100 F HA -0.186 4.339 4.527 -0.003 0.000 0.299 100 F C 2.225 178.070 175.800 0.074 0.000 1.103 100 F CA 1.600 59.675 58.000 0.124 0.000 1.228 100 F CB 0.291 39.360 39.000 0.114 0.000 0.984 100 F HN -0.054 nan 8.300 nan 0.000 0.477 101 R N 0.413 121.038 120.500 0.207 0.000 2.073 101 R HA -0.146 4.192 4.340 -0.003 0.000 0.234 101 R C 2.207 178.543 176.300 0.060 0.000 1.134 101 R CA 1.784 57.937 56.100 0.090 0.000 0.952 101 R CB -1.082 29.184 30.300 -0.057 0.000 0.850 101 R HN 0.498 nan 8.270 nan 0.000 0.433 102 Q N 0.127 119.925 119.800 -0.003 0.000 2.167 102 Q HA -0.130 4.208 4.340 -0.003 0.000 0.202 102 Q C 1.329 177.243 176.000 -0.144 0.000 0.970 102 Q CA 1.231 57.012 55.803 -0.035 0.000 0.855 102 Q CB 0.019 28.741 28.738 -0.028 0.000 0.911 102 Q HN 0.303 nan 8.270 nan 0.000 0.438 103 D N -0.009 120.206 120.400 -0.309 0.000 2.162 103 D HA -0.101 4.537 4.640 -0.003 0.000 0.203 103 D C 1.471 177.103 176.300 -1.113 0.000 0.967 103 D CA 0.544 54.110 54.000 -0.724 0.000 0.840 103 D CB -0.210 40.044 40.800 -0.910 0.000 0.972 103 D HN 0.129 nan 8.370 nan 0.000 0.482 104 F N 2.017 121.349 119.950 -1.030 0.000 2.095 104 F HA -0.204 4.321 4.527 -0.003 0.000 0.298 104 F C 2.221 177.934 175.800 -0.146 0.000 1.104 104 F CA 1.802 59.477 58.000 -0.542 0.000 1.232 104 F CB -0.121 38.882 39.000 0.006 0.000 0.987 104 F HN -0.060 nan 8.300 nan 0.000 0.475 105 A N 0.595 123.464 122.820 0.082 0.000 1.877 105 A HA -0.227 4.092 4.320 -0.003 0.000 0.216 105 A C 2.362 179.915 177.584 -0.051 0.000 1.186 105 A CA 1.798 53.865 52.037 0.051 0.000 0.620 105 A CB -0.950 18.119 19.000 0.115 0.000 0.822 105 A HN 0.499 nan 8.150 nan 0.000 0.443 106 R N -1.434 119.027 120.500 -0.065 0.000 2.096 106 R HA -0.227 4.112 4.340 -0.003 0.000 0.235 106 R C 2.126 178.480 176.300 0.089 0.000 1.127 106 R CA 1.999 58.102 56.100 0.004 0.000 0.968 106 R CB -0.484 29.837 30.300 0.036 0.000 0.861 106 R HN 0.762 nan 8.270 nan 0.000 0.440 107 H N 0.163 119.232 119.070 -0.003 0.000 2.293 107 H HA -0.072 4.482 4.556 -0.003 0.000 0.300 107 H C 1.915 177.250 175.328 0.012 0.000 1.082 107 H CA 2.517 58.694 56.048 0.215 0.000 1.308 107 H CB -0.084 29.869 29.762 0.319 0.000 1.375 107 H HN 0.193 nan 8.280 nan 0.000 0.495 108 I N 0.171 120.690 120.570 -0.085 0.000 2.252 108 I HA -0.214 3.955 4.170 -0.003 0.000 0.245 108 I C 1.819 177.805 176.117 -0.218 0.000 1.102 108 I CA 1.241 62.412 61.300 -0.215 0.000 1.385 108 I CB -0.201 37.620 38.000 -0.298 0.000 1.064 108 I HN 0.317 nan 8.210 nan 0.000 0.414 109 D N 0.533 120.839 120.400 -0.157 0.000 2.097 109 D HA -0.142 4.496 4.640 -0.003 0.000 0.195 109 D C 2.255 178.444 176.300 -0.185 0.000 0.989 109 D CA 1.635 55.554 54.000 -0.136 0.000 0.827 109 D CB -0.404 40.343 40.800 -0.090 0.000 0.966 109 D HN 0.246 nan 8.370 nan 0.000 0.456 110 T N 0.281 114.684 114.554 -0.251 0.000 2.770 110 T HA -0.049 4.300 4.350 -0.003 0.000 0.263 110 T C 2.259 176.750 174.700 -0.349 0.000 1.039 110 T CA 0.667 62.530 62.100 -0.395 0.000 1.142 110 T CB -0.272 68.098 68.868 -0.831 0.000 0.868 110 T HN -0.048 nan 8.240 nan 0.000 0.435 111 V N 1.789 121.524 119.914 -0.298 0.000 2.307 111 V HA -0.113 4.005 4.120 -0.003 0.000 0.245 111 V C 2.925 179.003 176.094 -0.025 0.000 1.045 111 V CA 1.681 63.912 62.300 -0.115 0.000 1.024 111 V CB -1.217 30.517 31.823 -0.148 0.000 0.651 111 V HN 0.509 nan 8.190 nan 0.000 0.449 112 A N 0.019 122.725 122.820 -0.190 0.000 1.902 112 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 112 A C 2.392 179.984 177.584 0.013 0.000 1.181 112 A CA 2.138 54.100 52.037 -0.124 0.000 0.623 112 A CB -0.753 18.074 19.000 -0.289 0.000 0.818 112 A HN 0.572 nan 8.150 nan 0.000 0.443 113 A N -1.486 121.283 122.820 -0.085 0.000 1.930 113 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 113 A C 2.106 179.595 177.584 -0.158 0.000 1.175 113 A CA 1.587 53.566 52.037 -0.096 0.000 0.627 113 A CB -0.927 18.000 19.000 -0.122 0.000 0.815 113 A HN 0.749 nan 8.150 nan 0.000 0.443 114 H N -1.611 117.233 119.070 -0.376 0.000 2.387 114 H HA -0.119 4.435 4.556 -0.003 0.000 0.299 114 H C 0.837 175.808 175.328 -0.595 0.000 1.099 114 H CA 1.771 57.413 56.048 -0.677 0.000 1.315 114 H CB -0.100 28.817 29.762 -1.408 0.000 1.380 114 H HN 0.479 nan 8.280 nan 0.000 0.513 115 F N 0.754 120.630 119.950 -0.124 0.000 2.693 115 F HA 0.329 4.854 4.527 -0.003 0.000 0.303 115 F C 1.337 177.129 175.800 -0.012 0.000 1.097 115 F CA 0.226 58.202 58.000 -0.040 0.000 1.330 115 F CB -0.162 38.963 39.000 0.209 0.000 1.067 115 F HN 0.083 nan 8.300 nan 0.000 0.565 116 A N 0.234 123.107 122.820 0.089 0.000 2.567 116 A HA 0.374 4.692 4.320 -0.003 0.000 0.240 116 A C 1.649 179.250 177.584 0.028 0.000 1.053 116 A CA 0.903 52.983 52.037 0.073 0.000 0.755 116 A CB -0.740 18.268 19.000 0.014 0.000 0.978 116 A HN 0.970 nan 8.150 nan 0.000 0.507 117 G N 1.484 110.314 108.800 0.049 0.000 2.205 117 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.261 117 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.261 117 G C 0.610 175.525 174.900 0.026 0.000 0.980 117 G CA 0.906 46.021 45.100 0.025 0.000 0.632 117 G HN 0.843 nan 8.290 nan 0.000 0.533 118 Q N -0.932 118.898 119.800 0.049 0.000 2.214 118 Q HA 0.460 4.798 4.340 -0.003 0.000 0.229 118 Q C 0.252 176.262 176.000 0.018 0.000 0.835 118 Q CA 0.387 56.221 55.803 0.052 0.000 0.953 118 Q CB 1.868 30.668 28.738 0.104 0.000 1.131 118 Q HN 0.407 nan 8.270 nan 0.000 0.501 119 V N 0.849 120.757 119.914 -0.009 0.000 2.735 119 V HA 0.184 4.302 4.120 -0.003 0.000 0.310 119 V C 0.525 176.576 176.094 -0.072 0.000 1.061 119 V CA -0.625 61.592 62.300 -0.139 0.000 0.913 119 V CB 2.113 33.687 31.823 -0.416 0.000 1.005 119 V HN 0.019 nan 8.190 nan 0.000 0.428 120 K N 1.626 121.990 120.400 -0.059 0.000 2.167 120 K HA 0.094 4.412 4.320 -0.003 0.000 0.203 120 K C 0.487 177.138 176.600 0.085 0.000 1.052 120 K CA 1.155 57.461 56.287 0.032 0.000 0.956 120 K CB 0.326 32.862 32.500 0.059 0.000 0.735 120 K HN 0.913 nan 8.250 nan 0.000 0.451 121 S N -2.087 113.621 115.700 0.014 0.000 2.587 121 S HA 0.429 4.897 4.470 -0.003 0.000 0.269 121 S C -1.824 172.686 174.600 -0.149 0.000 1.154 121 S CA -1.178 57.133 58.200 0.185 0.000 0.824 121 S CB 0.572 64.084 63.200 0.520 0.000 1.118 121 S HN 0.238 nan 8.310 nan 0.000 0.462 122 W N 0.510 121.860 121.300 0.084 0.000 2.915 122 W HA 0.456 5.115 4.660 -0.003 0.000 0.337 122 W C -1.213 175.283 176.519 -0.039 0.000 1.102 122 W CA -0.365 56.900 57.345 -0.133 0.000 1.224 122 W CB 1.601 31.023 29.460 -0.063 0.000 1.416 122 W HN 0.582 nan 8.180 nan 0.000 0.503 123 D N 2.728 123.177 120.400 0.081 0.000 2.367 123 D HA 0.049 4.687 4.640 -0.003 0.000 0.255 123 D C 1.116 177.483 176.300 0.111 0.000 1.300 123 D CA 0.301 54.392 54.000 0.152 0.000 0.959 123 D CB 1.062 41.913 40.800 0.085 0.000 1.064 123 D HN 0.088 nan 8.370 nan 0.000 0.509 124 V N 2.074 121.993 119.914 0.008 0.000 2.270 124 V HA -0.113 4.006 4.120 -0.003 0.000 0.245 124 V C 1.088 177.035 176.094 -0.244 0.000 1.043 124 V CA 1.001 63.128 62.300 -0.288 0.000 1.014 124 V CB 0.075 31.403 31.823 -0.826 0.000 0.645 124 V HN 0.278 nan 8.190 nan 0.000 0.447 125 V N 0.629 120.474 119.914 -0.116 0.000 2.656 125 V HA 0.499 4.617 4.120 -0.003 0.000 0.307 125 V C -0.821 175.318 176.094 0.074 0.000 1.051 125 V CA -0.748 61.611 62.300 0.098 0.000 0.893 125 V CB 1.825 33.828 31.823 0.299 0.000 0.999 125 V HN 0.434 nan 8.190 nan 0.000 0.426 126 N N 2.210 120.970 118.700 0.099 0.000 2.342 126 N HA 0.395 5.133 4.740 -0.003 0.000 0.293 126 N C -0.222 175.491 175.510 0.338 0.000 1.026 126 N CA -0.408 52.615 53.050 -0.044 0.000 0.857 126 N CB 1.278 39.471 38.487 -0.489 0.000 1.256 126 N HN 0.761 nan 8.380 nan 0.000 0.484 127 E N 1.029 121.396 120.200 0.279 0.000 2.340 127 E HA -0.236 4.112 4.350 -0.003 0.000 0.240 127 E C -0.127 176.792 176.600 0.532 0.000 1.154 127 E CA 0.567 57.272 56.400 0.508 0.000 0.717 127 E CB -1.470 28.768 29.700 0.898 0.000 1.250 127 E HN 0.608 nan 8.360 nan 0.000 0.386 128 A N 0.025 123.170 122.820 0.543 0.000 2.206 128 A HA 0.119 4.437 4.320 -0.003 0.000 0.211 128 A C 0.943 178.736 177.584 0.348 0.000 1.158 128 A CA 0.326 52.686 52.037 0.538 0.000 0.761 128 A CB 0.220 19.579 19.000 0.599 0.000 0.801 128 A HN 0.272 nan 8.150 nan 0.000 0.473 129 L N -0.685 120.665 121.223 0.211 0.000 2.357 129 L HA 0.395 4.733 4.340 -0.003 0.000 0.273 129 L C 0.156 177.059 176.870 0.055 0.000 1.080 129 L CA -0.900 53.968 54.840 0.047 0.000 0.803 129 L CB 0.921 42.955 42.059 -0.042 0.000 1.174 129 L HN 0.373 nan 8.230 nan 0.000 0.443 130 F N 2.700 122.612 119.950 -0.064 0.000 2.506 130 F HA 0.186 4.712 4.527 -0.003 0.000 0.351 130 F C 0.057 175.838 175.800 -0.032 0.000 1.136 130 F CA 0.133 58.104 58.000 -0.048 0.000 1.298 130 F CB 0.504 39.470 39.000 -0.056 0.000 1.145 130 F HN 0.398 nan 8.300 nan 0.000 0.593 131 D N 3.362 123.121 120.400 -1.068 0.000 2.890 131 D HA 0.138 4.776 4.640 -0.003 0.000 0.233 131 D C -0.002 175.754 176.300 -0.908 0.000 1.306 131 D CA -0.264 53.284 54.000 -0.754 0.000 0.929 131 D CB 2.243 42.927 40.800 -0.193 0.000 1.512 131 D HN 0.587 nan 8.370 nan 0.000 0.568 132 S N 1.579 116.873 115.700 -0.676 0.000 2.419 132 S HA -0.119 4.349 4.470 -0.003 0.000 0.233 132 S C 1.666 176.182 174.600 -0.139 0.000 1.016 132 S CA 1.246 59.277 58.200 -0.280 0.000 0.974 132 S CB 0.198 63.399 63.200 0.001 0.000 0.786 132 S HN 0.606 nan 8.310 nan 0.000 0.492 133 A N 0.299 123.054 122.820 -0.109 0.000 2.218 133 A HA 0.168 4.486 4.320 -0.003 0.000 0.209 133 A C 0.557 178.154 177.584 0.021 0.000 1.168 133 A CA 0.258 52.278 52.037 -0.027 0.000 0.804 133 A CB 0.122 19.118 19.000 -0.006 0.000 0.834 133 A HN 0.336 nan 8.150 nan 0.000 0.482 134 D N -0.305 120.091 120.400 -0.006 0.000 2.336 134 D HA 0.233 4.871 4.640 -0.003 0.000 0.248 134 D C -1.728 174.550 176.300 -0.037 0.000 1.326 134 D CA -0.275 53.752 54.000 0.046 0.000 0.973 134 D CB 0.586 41.491 40.800 0.175 0.000 1.255 134 D HN 0.006 nan 8.370 nan 0.000 0.558 135 D N 4.823 125.216 120.400 -0.013 0.000 2.513 135 D HA 0.168 4.806 4.640 -0.003 0.000 0.295 135 D C -1.906 174.423 176.300 0.047 0.000 1.202 135 D CA -1.720 52.286 54.000 0.010 0.000 0.849 135 D CB 1.836 42.669 40.800 0.055 0.000 1.116 135 D HN 0.225 nan 8.370 nan 0.000 0.502 136 P HA -0.098 nan 4.420 nan 0.000 0.208 136 P C 1.109 178.437 177.300 0.047 0.000 1.203 136 P CA 0.696 63.832 63.100 0.061 0.000 0.920 136 P CB 0.756 32.512 31.700 0.094 0.000 0.769 137 D N 0.286 120.713 120.400 0.046 0.000 2.569 137 D HA -0.218 4.420 4.640 -0.003 0.000 0.191 137 D C 1.243 177.566 176.300 0.040 0.000 1.042 137 D CA 2.568 56.586 54.000 0.029 0.000 0.873 137 D CB -1.184 39.630 40.800 0.023 0.000 0.946 137 D HN 0.462 nan 8.370 nan 0.000 0.467 138 G N 0.385 109.222 108.800 0.063 0.000 2.353 138 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.294 138 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.294 138 G C 0.623 175.571 174.900 0.081 0.000 1.077 138 G CA 0.458 45.606 45.100 0.079 0.000 1.098 138 G HN 0.355 nan 8.290 nan 0.000 0.511 139 R N -0.432 120.132 120.500 0.107 0.000 2.531 139 R HA 0.399 4.737 4.340 -0.003 0.000 0.316 139 R C 1.395 177.703 176.300 0.013 0.000 0.955 139 R CA 0.611 56.742 56.100 0.052 0.000 1.120 139 R CB 0.744 31.063 30.300 0.031 0.000 1.361 139 R HN 1.785 nan 8.270 nan 0.000 0.534 140 G N 1.111 109.946 108.800 0.059 0.000 2.828 140 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.463 140 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.463 140 G C -0.555 173.964 174.900 -0.635 0.000 1.394 140 G CA -0.120 44.829 45.100 -0.251 0.000 0.862 140 G HN 0.181 nan 8.290 nan 0.000 0.540 141 S N -0.650 114.369 115.700 -1.135 0.000 2.578 141 S HA 0.820 5.288 4.470 -0.003 0.000 0.283 141 S C 0.347 174.729 174.600 -0.363 0.000 1.195 141 S CA 0.692 58.341 58.200 -0.919 0.000 1.050 141 S CB 1.278 63.822 63.200 -1.093 0.000 1.012 141 S HN 2.285 nan 8.310 nan 0.000 0.511 142 A N 4.137 126.837 122.820 -0.200 0.000 2.466 142 A HA 0.597 4.915 4.320 -0.003 0.000 0.291 142 A C 0.245 177.907 177.584 0.129 0.000 1.234 142 A CA -0.665 51.344 52.037 -0.047 0.000 0.752 142 A CB -0.093 18.870 19.000 -0.063 0.000 1.153 142 A HN 0.959 nan 8.150 nan 0.000 0.458 143 N N 1.176 119.949 118.700 0.122 0.000 2.693 143 N HA -0.224 4.514 4.740 -0.003 0.000 0.249 143 N C 1.021 176.635 175.510 0.174 0.000 1.119 143 N CA 2.715 55.881 53.050 0.193 0.000 0.717 143 N CB -0.927 37.731 38.487 0.285 0.000 1.071 143 N HN 2.150 nan 8.380 nan 0.000 0.555 144 G N -2.679 106.140 108.800 0.031 0.000 2.157 144 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.239 144 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.239 144 G C -0.287 174.495 174.900 -0.196 0.000 0.982 144 G CA 0.348 45.385 45.100 -0.107 0.000 0.650 144 G HN 0.444 nan 8.290 nan 0.000 0.527 145 Y N -0.205 120.086 120.300 -0.015 0.000 2.468 145 Y HA 0.670 5.218 4.550 -0.003 0.000 0.342 145 Y C 0.795 176.627 175.900 -0.113 0.000 1.021 145 Y CA -1.080 56.994 58.100 -0.043 0.000 1.079 145 Y CB 1.138 39.543 38.460 -0.093 0.000 1.226 145 Y HN 0.166 nan 8.280 nan 0.000 0.460 146 R N 1.985 122.573 120.500 0.147 0.000 2.389 146 R HA 0.117 4.455 4.340 -0.003 0.000 0.295 146 R C -0.580 175.650 176.300 -0.117 0.000 1.075 146 R CA -0.110 56.041 56.100 0.085 0.000 1.005 146 R CB 0.480 30.824 30.300 0.073 0.000 0.987 146 R HN 0.783 nan 8.270 nan 0.000 0.452 147 Q N 2.770 122.484 119.800 -0.144 0.000 3.170 147 Q HA 0.067 4.405 4.340 -0.003 0.000 0.346 147 Q C 0.097 176.115 176.000 0.031 0.000 1.333 147 Q CA -0.295 55.416 55.803 -0.153 0.000 0.958 147 Q CB 0.590 29.274 28.738 -0.090 0.000 1.600 147 Q HN 0.657 nan 8.270 nan 0.000 0.482 148 S N -1.515 114.235 115.700 0.083 0.000 2.626 148 S HA 0.068 4.536 4.470 -0.003 0.000 0.257 148 S C 1.209 175.785 174.600 -0.041 0.000 1.288 148 S CA -0.627 57.607 58.200 0.058 0.000 0.980 148 S CB 1.170 64.489 63.200 0.197 0.000 0.975 148 S HN 0.283 nan 8.310 nan 0.000 0.577 149 V N 0.655 120.429 119.914 -0.233 0.000 2.490 149 V HA -0.073 4.046 4.120 -0.003 0.000 0.250 149 V C 1.758 177.603 176.094 -0.415 0.000 1.061 149 V CA 1.811 63.897 62.300 -0.356 0.000 1.064 149 V CB -1.204 30.369 31.823 -0.416 0.000 0.670 149 V HN 0.788 nan 8.190 nan 0.000 0.461 150 F N -0.673 119.233 119.950 -0.073 0.000 2.113 150 F HA -0.085 4.440 4.527 -0.003 0.000 0.297 150 F C 2.274 177.849 175.800 -0.374 0.000 1.103 150 F CA 2.052 59.897 58.000 -0.259 0.000 1.248 150 F CB -1.359 37.192 39.000 -0.749 0.000 0.999 150 F HN 0.260 nan 8.300 nan 0.000 0.475 151 Y N 1.265 121.398 120.300 -0.277 0.000 2.181 151 Y HA -0.192 4.357 4.550 -0.003 0.000 0.288 151 Y C 2.523 178.430 175.900 0.013 0.000 1.146 151 Y CA 1.552 59.669 58.100 0.028 0.000 1.164 151 Y CB -0.288 38.260 38.460 0.146 0.000 0.982 151 Y HN -0.111 nan 8.280 nan 0.000 0.515 152 R N -0.464 120.098 120.500 0.104 0.000 2.075 152 R HA -0.159 4.179 4.340 -0.003 0.000 0.232 152 R C 2.242 178.452 176.300 -0.150 0.000 1.126 152 R CA 1.522 57.619 56.100 -0.005 0.000 0.963 152 R CB -0.322 29.952 30.300 -0.043 0.000 0.858 152 R HN 0.431 nan 8.270 nan 0.000 0.435 153 Q N -0.511 119.121 119.800 -0.279 0.000 2.187 153 Q HA -0.038 4.300 4.340 -0.003 0.000 0.199 153 Q C 1.547 177.386 176.000 -0.268 0.000 0.957 153 Q CA 1.073 56.615 55.803 -0.436 0.000 0.857 153 Q CB 0.179 28.232 28.738 -1.143 0.000 0.929 153 Q HN 0.292 nan 8.270 nan 0.000 0.453 154 F N -0.120 119.679 119.950 -0.252 0.000 2.789 154 F HA 0.164 4.689 4.527 -0.003 0.000 0.300 154 F C 1.395 177.075 175.800 -0.199 0.000 1.132 154 F CA 0.700 58.603 58.000 -0.161 0.000 1.404 154 F CB 0.140 39.097 39.000 -0.072 0.000 1.114 154 F HN 0.124 nan 8.300 nan 0.000 0.584 155 G N 0.661 109.393 108.800 -0.114 0.000 2.295 155 G HA2 0.119 4.077 3.960 -0.003 0.000 0.287 155 G HA3 0.119 4.077 3.960 -0.003 0.000 0.287 155 G C 0.520 175.226 174.900 -0.324 0.000 1.055 155 G CA 0.232 45.217 45.100 -0.192 0.000 0.922 155 G HN 1.047 nan 8.290 nan 0.000 0.503 156 G N -1.480 106.923 108.800 -0.663 0.000 2.325 156 G HA2 0.506 4.464 3.960 -0.003 0.000 0.285 156 G HA3 0.506 4.464 3.960 -0.003 0.000 0.285 156 G C -2.023 172.508 174.900 -0.615 0.000 1.303 156 G CA 0.216 44.771 45.100 -0.907 0.000 0.970 156 G HN 0.518 nan 8.290 nan 0.000 0.490 157 P HA 0.123 nan 4.420 nan 0.000 0.249 157 P C 0.954 178.069 177.300 -0.309 0.000 1.229 157 P CA 0.782 63.679 63.100 -0.339 0.000 0.788 157 P CB 0.595 31.890 31.700 -0.675 0.000 1.072 158 E N 1.298 121.398 120.200 -0.166 0.000 2.267 158 E HA -0.226 4.123 4.350 -0.003 0.000 0.197 158 E C 1.855 178.320 176.600 -0.226 0.000 0.998 158 E CA 1.175 57.520 56.400 -0.092 0.000 0.830 158 E CB -1.284 28.467 29.700 0.084 0.000 0.751 158 E HN 0.439 nan 8.360 nan 0.000 0.491 159 Y N -0.808 119.117 120.300 -0.624 0.000 2.315 159 Y HA -0.102 4.447 4.550 -0.003 0.000 0.288 159 Y C 1.843 177.598 175.900 -0.243 0.000 1.154 159 Y CA 1.238 58.691 58.100 -1.078 0.000 1.229 159 Y CB -0.562 37.100 38.460 -1.329 0.000 0.980 159 Y HN 0.037 nan 8.280 nan 0.000 0.540 160 I N 1.017 121.173 120.570 -0.690 0.000 2.202 160 I HA -0.233 3.935 4.170 -0.003 0.000 0.242 160 I C 1.727 177.901 176.117 0.096 0.000 1.091 160 I CA 1.689 62.811 61.300 -0.297 0.000 1.368 160 I CB -0.521 37.293 38.000 -0.310 0.000 1.058 160 I HN 0.180 nan 8.210 nan 0.000 0.410 161 D N 0.808 121.212 120.400 0.007 0.000 2.104 161 D HA -0.256 4.382 4.640 -0.003 0.000 0.194 161 D C 2.025 178.420 176.300 0.160 0.000 0.994 161 D CA 1.370 55.422 54.000 0.087 0.000 0.830 161 D CB -0.212 40.605 40.800 0.027 0.000 0.959 161 D HN 0.311 nan 8.370 nan 0.000 0.452 162 E N 0.453 120.737 120.200 0.140 0.000 2.110 162 E HA -0.107 4.242 4.350 -0.003 0.000 0.193 162 E C 1.897 178.639 176.600 0.236 0.000 0.988 162 E CA 1.295 57.831 56.400 0.226 0.000 0.804 162 E CB -0.287 29.616 29.700 0.339 0.000 0.745 162 E HN 0.216 nan 8.360 nan 0.000 0.458 163 A N -0.239 122.720 122.820 0.231 0.000 1.902 163 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 163 A C 2.048 179.595 177.584 -0.062 0.000 1.181 163 A CA 1.448 53.512 52.037 0.044 0.000 0.623 163 A CB -0.958 18.036 19.000 -0.010 0.000 0.818 163 A HN 0.379 nan 8.150 nan 0.000 0.443 164 F N -0.222 119.747 119.950 0.031 0.000 2.134 164 F HA -0.109 4.417 4.527 -0.003 0.000 0.299 164 F C 2.616 178.425 175.800 0.015 0.000 1.097 164 F CA 1.717 59.729 58.000 0.019 0.000 1.264 164 F CB -0.250 38.763 39.000 0.021 0.000 1.001 164 F HN 0.098 nan 8.300 nan 0.000 0.479 165 R N -0.147 120.479 120.500 0.210 0.000 2.096 165 R HA -0.105 4.233 4.340 -0.003 0.000 0.235 165 R C 2.254 178.603 176.300 0.082 0.000 1.127 165 R CA 1.273 57.451 56.100 0.130 0.000 0.968 165 R CB -0.266 30.104 30.300 0.118 0.000 0.861 165 R HN 0.279 nan 8.270 nan 0.000 0.440 166 R N -0.189 120.347 120.500 0.060 0.000 2.119 166 R HA 0.061 4.400 4.340 -0.003 0.000 0.222 166 R C 2.236 178.512 176.300 -0.041 0.000 1.088 166 R CA 0.927 57.034 56.100 0.011 0.000 0.984 166 R CB -0.120 30.180 30.300 -0.001 0.000 0.884 166 R HN 0.154 nan 8.270 nan 0.000 0.447 167 A N 1.473 124.249 122.820 -0.074 0.000 1.898 167 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 167 A C 2.137 179.708 177.584 -0.023 0.000 1.181 167 A CA 1.404 53.369 52.037 -0.121 0.000 0.620 167 A CB -0.327 18.547 19.000 -0.210 0.000 0.819 167 A HN 0.112 nan 8.150 nan 0.000 0.442 168 R N 0.320 120.842 120.500 0.036 0.000 2.081 168 R HA -0.021 4.317 4.340 -0.003 0.000 0.235 168 R C 2.057 178.381 176.300 0.038 0.000 1.131 168 R CA 2.020 58.157 56.100 0.062 0.000 0.960 168 R CB -0.802 29.550 30.300 0.085 0.000 0.856 168 R HN 0.367 nan 8.270 nan 0.000 0.436 169 A N 0.066 122.901 122.820 0.026 0.000 1.930 169 A HA 0.076 4.394 4.320 -0.003 0.000 0.217 169 A C 2.338 179.923 177.584 0.002 0.000 1.175 169 A CA 1.501 53.548 52.037 0.016 0.000 0.627 169 A CB -0.894 18.116 19.000 0.016 0.000 0.815 169 A HN 0.488 nan 8.150 nan 0.000 0.443 170 A N -1.332 121.479 122.820 -0.015 0.000 1.968 170 A HA 0.083 4.401 4.320 -0.003 0.000 0.217 170 A C 0.838 178.418 177.584 -0.007 0.000 1.169 170 A CA 1.543 53.562 52.037 -0.030 0.000 0.638 170 A CB -0.027 18.931 19.000 -0.070 0.000 0.812 170 A HN 0.384 nan 8.150 nan 0.000 0.446 171 D N -1.947 118.466 120.400 0.021 0.000 2.330 171 D HA 0.245 4.884 4.640 -0.003 0.000 0.249 171 D C -2.260 174.085 176.300 0.074 0.000 1.306 171 D CA -1.601 52.436 54.000 0.061 0.000 0.956 171 D CB 1.398 42.272 40.800 0.125 0.000 1.261 171 D HN 0.003 nan 8.370 nan 0.000 0.544 172 P HA -0.087 nan 4.420 nan 0.000 0.223 172 P C 1.118 178.457 177.300 0.066 0.000 1.151 172 P CA 0.903 64.036 63.100 0.054 0.000 0.787 172 P CB 0.119 31.841 31.700 0.037 0.000 0.788 173 T N -3.510 111.088 114.554 0.073 0.000 3.067 173 T HA 0.321 4.669 4.350 -0.003 0.000 0.257 173 T C 1.039 175.801 174.700 0.104 0.000 1.105 173 T CA -0.002 62.144 62.100 0.076 0.000 1.104 173 T CB -0.488 68.417 68.868 0.063 0.000 0.925 173 T HN 0.053 nan 8.240 nan 0.000 0.498 174 A N 1.427 124.333 122.820 0.143 0.000 2.354 174 A HA 0.439 4.757 4.320 -0.003 0.000 0.269 174 A C 0.052 177.749 177.584 0.188 0.000 1.109 174 A CA -0.643 51.510 52.037 0.192 0.000 0.800 174 A CB 0.176 19.369 19.000 0.322 0.000 1.045 174 A HN 0.562 nan 8.150 nan 0.000 0.489 175 E N 1.198 121.520 120.200 0.203 0.000 2.290 175 E HA 0.284 4.632 4.350 -0.003 0.000 0.277 175 E C -1.016 175.724 176.600 0.234 0.000 1.035 175 E CA 0.141 56.645 56.400 0.174 0.000 0.873 175 E CB 0.586 30.432 29.700 0.244 0.000 1.029 175 E HN 0.500 nan 8.360 nan 0.000 0.419 176 L N 4.639 125.935 121.223 0.122 0.000 2.280 176 L HA 0.372 4.710 4.340 -0.003 0.000 0.287 176 L C -0.790 176.209 176.870 0.214 0.000 1.023 176 L CA -0.694 54.306 54.840 0.267 0.000 0.819 176 L CB 0.221 42.492 42.059 0.353 0.000 1.212 176 L HN 0.490 nan 8.230 nan 0.000 0.420 177 Y N 1.632 122.175 120.300 0.404 0.000 2.409 177 Y HA 0.324 4.872 4.550 -0.003 0.000 0.339 177 Y C -0.262 175.907 175.900 0.449 0.000 1.033 177 Y CA -0.530 57.797 58.100 0.378 0.000 1.094 177 Y CB 1.756 40.386 38.460 0.282 0.000 1.210 177 Y HN 0.352 nan 8.280 nan 0.000 0.456 178 Y N 3.278 123.878 120.300 0.499 0.000 2.327 178 Y HA 0.364 4.913 4.550 -0.003 0.000 0.336 178 Y C -0.730 175.311 175.900 0.235 0.000 1.035 178 Y CA -0.855 57.474 58.100 0.380 0.000 1.165 178 Y CB 0.550 39.160 38.460 0.250 0.000 1.181 178 Y HN 0.694 nan 8.280 nan 0.000 0.494 179 N N 4.135 122.455 118.700 -0.633 0.000 2.269 179 N HA 0.412 5.151 4.740 -0.003 0.000 0.304 179 N C -2.004 173.161 175.510 -0.574 0.000 1.072 179 N CA -0.372 52.428 53.050 -0.418 0.000 0.802 179 N CB 1.329 39.703 38.487 -0.187 0.000 1.348 179 N HN 0.748 nan 8.380 nan 0.000 0.484 180 D N 0.387 120.593 120.400 -0.324 0.000 2.639 180 D HA 0.349 4.988 4.640 -0.003 0.000 0.271 180 D C -1.461 174.833 176.300 -0.010 0.000 1.254 180 D CA -0.334 53.572 54.000 -0.156 0.000 0.810 180 D CB 1.057 41.770 40.800 -0.145 0.000 1.351 180 D HN 0.327 nan 8.370 nan 0.000 0.427 181 F N 0.267 120.211 119.950 -0.010 0.000 2.556 181 F HA 0.584 5.109 4.527 -0.003 0.000 0.327 181 F C 0.981 176.833 175.800 0.088 0.000 1.059 181 F CA -0.724 57.303 58.000 0.045 0.000 0.953 181 F CB 0.777 39.850 39.000 0.121 0.000 1.227 181 F HN 0.256 nan 8.300 nan 0.000 0.478 182 N N -1.090 117.736 118.700 0.211 0.000 2.965 182 N HA -0.212 4.526 4.740 -0.003 0.000 0.232 182 N C 0.941 176.492 175.510 0.069 0.000 0.913 182 N CA 1.632 54.761 53.050 0.131 0.000 0.981 182 N CB -1.651 36.872 38.487 0.061 0.000 1.077 182 N HN 0.980 nan 8.380 nan 0.000 0.589 183 T N -1.318 113.280 114.554 0.074 0.000 3.160 183 T HA -0.045 4.304 4.350 -0.003 0.000 0.257 183 T C 1.310 176.195 174.700 0.308 0.000 1.147 183 T CA 1.132 63.302 62.100 0.116 0.000 1.064 183 T CB 0.085 68.933 68.868 -0.033 0.000 0.949 183 T HN 0.444 nan 8.240 nan 0.000 0.526 184 E N 1.524 121.889 120.200 0.276 0.000 2.474 184 E HA 0.028 4.376 4.350 -0.003 0.000 0.195 184 E C 1.082 177.697 176.600 0.025 0.000 1.039 184 E CA 0.179 56.670 56.400 0.152 0.000 0.881 184 E CB -0.120 29.618 29.700 0.064 0.000 0.970 184 E HN 0.609 nan 8.360 nan 0.000 0.486 185 E N 1.039 121.259 120.200 0.034 0.000 2.358 185 E HA -0.067 4.281 4.350 -0.003 0.000 0.195 185 E C 0.169 176.759 176.600 -0.017 0.000 1.010 185 E CA 0.368 56.747 56.400 -0.035 0.000 0.856 185 E CB -0.213 29.511 29.700 0.040 0.000 0.795 185 E HN 0.174 nan 8.360 nan 0.000 0.504 186 N N -0.545 118.170 118.700 0.024 0.000 2.747 186 N HA -0.154 4.585 4.740 -0.003 0.000 0.249 186 N C -0.289 175.238 175.510 0.029 0.000 1.107 186 N CA 0.816 53.881 53.050 0.025 0.000 0.707 186 N CB -1.041 37.446 38.487 0.001 0.000 1.054 186 N HN 0.302 nan 8.380 nan 0.000 0.555 187 G N -1.442 107.382 108.800 0.039 0.000 3.247 187 G HA2 0.663 4.621 3.960 -0.003 0.000 0.163 187 G HA3 0.663 4.621 3.960 -0.003 0.000 0.163 187 G C 1.007 175.925 174.900 0.030 0.000 1.206 187 G CA 0.167 45.292 45.100 0.041 0.000 0.918 187 G HN 0.453 nan 8.290 nan 0.000 0.625 188 A N -0.425 122.413 122.820 0.030 0.000 1.940 188 A HA -0.026 4.293 4.320 -0.003 0.000 0.219 188 A C 2.145 179.728 177.584 -0.001 0.000 1.176 188 A CA 2.322 54.369 52.037 0.017 0.000 0.631 188 A CB -0.445 18.570 19.000 0.026 0.000 0.814 188 A HN 0.486 nan 8.150 nan 0.000 0.446 189 K N -1.170 119.228 120.400 -0.004 0.000 2.167 189 K HA -0.066 4.252 4.320 -0.003 0.000 0.203 189 K C 1.957 178.542 176.600 -0.025 0.000 1.052 189 K CA 1.430 57.696 56.287 -0.034 0.000 0.956 189 K CB -0.159 32.302 32.500 -0.064 0.000 0.735 189 K HN 0.457 nan 8.250 nan 0.000 0.451 190 T N 0.317 114.877 114.554 0.010 0.000 2.708 190 T HA -0.120 4.229 4.350 -0.003 0.000 0.266 190 T C 1.687 176.392 174.700 0.008 0.000 1.037 190 T CA 1.855 63.975 62.100 0.033 0.000 1.146 190 T CB -0.366 68.541 68.868 0.064 0.000 0.865 190 T HN 0.304 nan 8.240 nan 0.000 0.435 191 T N 2.005 116.560 114.554 0.001 0.000 2.720 191 T HA -0.102 4.246 4.350 -0.003 0.000 0.268 191 T C 2.347 177.025 174.700 -0.035 0.000 1.037 191 T CA 1.318 63.412 62.100 -0.010 0.000 1.144 191 T CB -0.534 68.330 68.868 -0.006 0.000 0.864 191 T HN 0.447 nan 8.240 nan 0.000 0.444 192 A N 0.977 123.763 122.820 -0.057 0.000 1.930 192 A HA 0.050 4.368 4.320 -0.003 0.000 0.217 192 A C 2.245 179.751 177.584 -0.130 0.000 1.175 192 A CA 1.213 53.186 52.037 -0.107 0.000 0.627 192 A CB -0.745 18.170 19.000 -0.140 0.000 0.815 192 A HN 0.430 nan 8.150 nan 0.000 0.443 193 L N 0.021 121.184 121.223 -0.100 0.000 2.012 193 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 193 L C 2.335 179.150 176.870 -0.093 0.000 1.073 193 L CA 2.009 56.785 54.840 -0.106 0.000 0.748 193 L CB -0.548 41.473 42.059 -0.063 0.000 0.891 193 L HN 0.140 nan 8.230 nan 0.000 0.431 194 V N 0.385 120.269 119.914 -0.050 0.000 2.282 194 V HA -0.381 3.737 4.120 -0.003 0.000 0.249 194 V C 2.475 178.537 176.094 -0.054 0.000 1.057 194 V CA 2.385 64.665 62.300 -0.035 0.000 1.032 194 V CB -1.006 30.811 31.823 -0.011 0.000 0.645 194 V HN 0.697 nan 8.190 nan 0.000 0.447 195 N N -0.300 118.364 118.700 -0.059 0.000 2.188 195 N HA -0.159 4.579 4.740 -0.003 0.000 0.184 195 N C 2.042 177.509 175.510 -0.071 0.000 1.018 195 N CA 1.273 54.291 53.050 -0.053 0.000 0.858 195 N CB 0.021 38.482 38.487 -0.043 0.000 0.989 195 N HN 0.520 nan 8.380 nan 0.000 0.426 196 L N 0.827 121.978 121.223 -0.119 0.000 2.017 196 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 196 L C 2.024 178.790 176.870 -0.175 0.000 1.073 196 L CA 1.096 55.842 54.840 -0.157 0.000 0.745 196 L CB -0.219 41.666 42.059 -0.291 0.000 0.894 196 L HN -0.018 nan 8.230 nan 0.000 0.432 197 V N -0.242 119.569 119.914 -0.172 0.000 2.548 197 V HA -0.223 3.896 4.120 -0.003 0.000 0.249 197 V C 2.447 178.472 176.094 -0.116 0.000 1.055 197 V CA 1.596 63.802 62.300 -0.158 0.000 1.065 197 V CB -0.457 31.300 31.823 -0.109 0.000 0.681 197 V HN 0.520 nan 8.190 nan 0.000 0.462 198 Q N 1.542 121.292 119.800 -0.084 0.000 2.020 198 Q HA -0.185 4.154 4.340 -0.003 0.000 0.202 198 Q C 2.036 177.999 176.000 -0.062 0.000 0.982 198 Q CA 1.832 57.599 55.803 -0.060 0.000 0.838 198 Q CB -0.276 28.437 28.738 -0.042 0.000 0.899 198 Q HN 0.659 nan 8.270 nan 0.000 0.423 199 R N 0.109 120.585 120.500 -0.039 0.000 3.311 199 R HA 0.236 4.574 4.340 -0.003 0.000 0.332 199 R C 0.527 176.781 176.300 -0.077 0.000 1.317 199 R CA -0.063 56.005 56.100 -0.053 0.000 1.192 199 R CB -0.304 29.976 30.300 -0.033 0.000 1.454 199 R HN 0.285 nan 8.270 nan 0.000 0.605 200 L N 0.243 121.394 121.223 -0.120 0.000 2.017 200 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 200 L C 1.940 178.730 176.870 -0.134 0.000 1.073 200 L CA 1.395 56.136 54.840 -0.165 0.000 0.745 200 L CB -0.334 41.557 42.059 -0.280 0.000 0.894 200 L HN 0.424 nan 8.230 nan 0.000 0.432 201 L N -0.376 120.777 121.223 -0.116 0.000 2.012 201 L HA -0.254 4.085 4.340 -0.003 0.000 0.210 201 L C 2.416 179.250 176.870 -0.060 0.000 1.073 201 L CA 1.216 56.005 54.840 -0.085 0.000 0.748 201 L CB -0.802 41.216 42.059 -0.070 0.000 0.891 201 L HN 0.344 nan 8.230 nan 0.000 0.431 202 N N 0.475 119.144 118.700 -0.052 0.000 2.094 202 N HA -0.203 4.535 4.740 -0.003 0.000 0.191 202 N C 1.358 176.849 175.510 -0.033 0.000 1.023 202 N CA 1.485 54.513 53.050 -0.037 0.000 0.857 202 N CB -0.576 37.892 38.487 -0.031 0.000 1.013 202 N HN 0.477 nan 8.380 nan 0.000 0.426 203 N N -0.186 118.490 118.700 -0.041 0.000 2.398 203 N HA 0.065 4.803 4.740 -0.003 0.000 0.188 203 N C 0.502 175.993 175.510 -0.031 0.000 1.122 203 N CA 0.304 53.335 53.050 -0.032 0.000 0.866 203 N CB 0.373 38.840 38.487 -0.034 0.000 0.970 203 N HN 0.240 nan 8.380 nan 0.000 0.462 204 G N 1.185 109.961 108.800 -0.040 0.000 2.176 204 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.252 204 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.252 204 G C 0.084 174.961 174.900 -0.040 0.000 1.024 204 G CA -0.125 44.955 45.100 -0.034 0.000 0.755 204 G HN 0.140 nan 8.290 nan 0.000 0.507 205 V N 1.554 121.425 119.914 -0.072 0.000 2.637 205 V HA 0.272 4.390 4.120 -0.003 0.000 0.296 205 V C -0.746 175.287 176.094 -0.101 0.000 1.046 205 V CA -0.530 61.717 62.300 -0.088 0.000 1.066 205 V CB 1.264 32.981 31.823 -0.176 0.000 0.968 205 V HN 0.241 nan 8.190 nan 0.000 0.483 206 P HA 0.142 nan 4.420 nan 0.000 0.232 206 P C -0.154 177.146 177.300 0.001 0.000 1.738 206 P CA 0.303 63.408 63.100 0.007 0.000 0.948 206 P CB -0.118 31.625 31.700 0.072 0.000 1.943 207 I N 0.401 120.875 120.570 -0.160 0.000 2.395 207 I HA 0.145 4.313 4.170 -0.003 0.000 0.289 207 I C 0.459 176.499 176.117 -0.127 0.000 1.023 207 I CA -0.209 60.969 61.300 -0.203 0.000 1.350 207 I CB 1.168 38.883 38.000 -0.475 0.000 1.409 207 I HN -0.143 nan 8.210 nan 0.000 0.507 208 D N 5.624 125.941 120.400 -0.138 0.000 2.388 208 D HA 0.256 4.894 4.640 -0.003 0.000 0.208 208 D C 0.485 176.605 176.300 -0.299 0.000 1.035 208 D CA 0.419 54.309 54.000 -0.183 0.000 0.875 208 D CB 1.026 41.732 40.800 -0.156 0.000 0.984 208 D HN 0.687 nan 8.370 nan 0.000 0.508 209 G N -0.405 108.078 108.800 -0.529 0.000 2.623 209 G HA2 0.471 4.430 3.960 -0.003 0.000 0.290 209 G HA3 0.471 4.430 3.960 -0.003 0.000 0.290 209 G C -1.770 173.096 174.900 -0.055 0.000 1.437 209 G CA -0.422 44.423 45.100 -0.425 0.000 0.798 209 G HN -0.085 nan 8.290 nan 0.000 0.488 210 V N 0.097 120.214 119.914 0.338 0.000 2.487 210 V HA 0.772 4.890 4.120 -0.003 0.000 0.298 210 V C 0.701 177.020 176.094 0.374 0.000 1.028 210 V CA -0.122 62.377 62.300 0.332 0.000 0.860 210 V CB 1.611 33.503 31.823 0.116 0.000 0.991 210 V HN 1.149 nan 8.190 nan 0.000 0.427 211 G N 3.224 112.148 108.800 0.206 0.000 2.356 211 G HA2 0.648 4.607 3.960 -0.003 0.000 0.322 211 G HA3 0.648 4.607 3.960 -0.003 0.000 0.322 211 G C -1.228 173.593 174.900 -0.131 0.000 1.125 211 G CA -0.296 44.808 45.100 0.008 0.000 0.885 211 G HN 0.414 nan 8.290 nan 0.000 0.467 212 F N 0.774 120.691 119.950 -0.054 0.000 2.388 212 F HA 0.303 4.829 4.527 -0.003 0.000 0.358 212 F C 1.649 177.363 175.800 -0.143 0.000 1.122 212 F CA -0.528 57.437 58.000 -0.058 0.000 1.056 212 F CB 2.286 41.269 39.000 -0.028 0.000 1.155 212 F HN 0.538 nan 8.300 nan 0.000 0.461 213 Q N 2.300 122.079 119.800 -0.035 0.000 2.124 213 Q HA -0.180 4.158 4.340 -0.003 0.000 0.202 213 Q C 0.995 176.796 176.000 -0.332 0.000 0.977 213 Q CA 1.175 56.811 55.803 -0.278 0.000 0.850 213 Q CB -0.071 28.489 28.738 -0.296 0.000 0.901 213 Q HN 0.710 nan 8.270 nan 0.000 0.429 214 M N 0.621 120.162 119.600 -0.097 0.000 2.297 214 M HA -0.194 4.284 4.480 -0.003 0.000 0.200 214 M C -1.481 174.760 176.300 -0.099 0.000 0.414 214 M CA 0.700 55.965 55.300 -0.058 0.000 0.449 214 M CB -1.426 31.137 32.600 -0.062 0.000 1.436 214 M HN 0.222 nan 8.290 nan 0.000 0.912 215 H N -0.632 118.500 119.070 0.104 0.000 3.109 215 H HA 0.520 5.074 4.556 -0.003 0.000 0.266 215 H C 0.373 175.762 175.328 0.102 0.000 1.334 215 H CA -0.049 56.075 56.048 0.126 0.000 1.456 215 H CB 0.156 30.041 29.762 0.204 0.000 1.587 215 H HN 0.400 nan 8.280 nan 0.000 0.500 216 V N 0.566 120.567 119.914 0.145 0.000 3.096 216 V HA 0.518 4.636 4.120 -0.003 0.000 0.319 216 V C 0.048 176.187 176.094 0.075 0.000 1.103 216 V CA -1.221 61.139 62.300 0.099 0.000 1.016 216 V CB 2.108 33.943 31.823 0.019 0.000 1.090 216 V HN 0.405 nan 8.190 nan 0.000 0.449 217 M N 1.576 121.241 119.600 0.109 0.000 2.494 217 M HA 0.464 4.942 4.480 -0.003 0.000 0.300 217 M C 0.997 177.346 176.300 0.083 0.000 1.189 217 M CA -0.638 54.725 55.300 0.105 0.000 0.982 217 M CB 0.530 33.229 32.600 0.165 0.000 1.534 217 M HN 0.806 nan 8.290 nan 0.000 0.488 218 N N 1.089 119.844 118.700 0.093 0.000 2.149 218 N HA -0.122 4.617 4.740 -0.003 0.000 0.188 218 N C 0.000 175.558 175.510 0.080 0.000 1.019 218 N CA 1.347 54.446 53.050 0.081 0.000 0.857 218 N CB 0.159 38.711 38.487 0.109 0.000 0.997 218 N HN 0.514 nan 8.380 nan 0.000 0.426 219 D N -1.559 118.909 120.400 0.114 0.000 2.720 219 D HA 0.119 4.757 4.640 -0.003 0.000 0.285 219 D C -0.937 175.490 176.300 0.213 0.000 1.359 219 D CA -0.149 53.925 54.000 0.123 0.000 0.818 219 D CB 0.533 41.396 40.800 0.105 0.000 1.108 219 D HN 0.174 nan 8.370 nan 0.000 0.474 220 Y N 0.307 120.631 120.300 0.041 0.000 2.554 220 Y HA 0.194 4.742 4.550 -0.003 0.000 0.338 220 Y C -2.916 173.011 175.900 0.045 0.000 1.247 220 Y CA -1.167 56.961 58.100 0.046 0.000 1.255 220 Y CB 1.529 40.027 38.460 0.062 0.000 1.346 220 Y HN -0.197 nan 8.280 nan 0.000 0.481 221 P HA 0.251 nan 4.420 nan 0.000 0.279 221 P C -0.677 176.412 177.300 -0.352 0.000 1.276 221 P CA -0.289 62.205 63.100 -1.010 0.000 0.801 221 P CB 1.069 32.225 31.700 -0.906 0.000 1.127 222 S N -0.085 115.466 115.700 -0.247 0.000 2.568 222 S HA 0.007 4.475 4.470 -0.003 0.000 0.282 222 S C 1.279 175.818 174.600 -0.101 0.000 1.338 222 S CA -0.381 57.757 58.200 -0.103 0.000 1.045 222 S CB -0.311 62.858 63.200 -0.051 0.000 0.873 222 S HN 0.379 nan 8.310 nan 0.000 0.516 223 I N 2.467 122.999 120.570 -0.064 0.000 2.614 223 I HA -0.005 4.163 4.170 -0.003 0.000 0.258 223 I C 2.247 178.330 176.117 -0.057 0.000 1.189 223 I CA 1.467 62.731 61.300 -0.060 0.000 1.462 223 I CB -1.127 36.851 38.000 -0.037 0.000 1.092 223 I HN 0.886 nan 8.210 nan 0.000 0.442 224 A N 0.266 123.058 122.820 -0.046 0.000 1.898 224 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 224 A C 2.141 179.697 177.584 -0.048 0.000 1.181 224 A CA 1.736 53.750 52.037 -0.038 0.000 0.620 224 A CB -0.771 18.215 19.000 -0.024 0.000 0.819 224 A HN 0.500 nan 8.150 nan 0.000 0.442 225 N N 0.118 118.782 118.700 -0.061 0.000 2.188 225 N HA -0.073 4.665 4.740 -0.003 0.000 0.184 225 N C 1.669 177.134 175.510 -0.076 0.000 1.018 225 N CA 1.395 54.406 53.050 -0.065 0.000 0.858 225 N CB -0.384 38.051 38.487 -0.087 0.000 0.989 225 N HN 0.561 nan 8.380 nan 0.000 0.426 226 I N 0.800 121.311 120.570 -0.100 0.000 2.226 226 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 226 I C 2.640 178.676 176.117 -0.135 0.000 1.100 226 I CA 0.862 62.089 61.300 -0.122 0.000 1.374 226 I CB -0.142 37.781 38.000 -0.127 0.000 1.057 226 I HN 0.094 nan 8.210 nan 0.000 0.413 227 R N 0.689 121.129 120.500 -0.100 0.000 2.073 227 R HA -0.235 4.103 4.340 -0.003 0.000 0.234 227 R C 2.388 178.640 176.300 -0.080 0.000 1.134 227 R CA 1.764 57.810 56.100 -0.091 0.000 0.952 227 R CB -0.221 30.042 30.300 -0.062 0.000 0.850 227 R HN 0.358 nan 8.270 nan 0.000 0.433 228 Q N -0.322 119.445 119.800 -0.055 0.000 2.084 228 Q HA -0.154 4.184 4.340 -0.003 0.000 0.202 228 Q C 1.937 177.925 176.000 -0.020 0.000 0.978 228 Q CA 1.644 57.427 55.803 -0.033 0.000 0.844 228 Q CB -0.126 28.600 28.738 -0.020 0.000 0.898 228 Q HN 0.464 nan 8.270 nan 0.000 0.426 229 A N 0.785 123.592 122.820 -0.021 0.000 1.892 229 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 229 A C 2.073 179.685 177.584 0.046 0.000 1.188 229 A CA 1.905 53.965 52.037 0.038 0.000 0.631 229 A CB -0.649 18.387 19.000 0.060 0.000 0.822 229 A HN 0.487 nan 8.150 nan 0.000 0.447 230 M N -1.367 118.154 119.600 -0.133 0.000 2.175 230 M HA -0.201 4.277 4.480 -0.003 0.000 0.264 230 M C 2.469 178.751 176.300 -0.030 0.000 1.063 230 M CA 1.520 56.714 55.300 -0.177 0.000 1.119 230 M CB -0.364 32.031 32.600 -0.342 0.000 1.377 230 M HN 0.527 nan 8.290 nan 0.000 0.415 231 Q N 0.275 120.052 119.800 -0.039 0.000 2.084 231 Q HA -0.177 4.161 4.340 -0.003 0.000 0.202 231 Q C 1.922 177.928 176.000 0.011 0.000 0.978 231 Q CA 1.383 57.173 55.803 -0.022 0.000 0.844 231 Q CB 0.006 28.727 28.738 -0.028 0.000 0.898 231 Q HN 0.464 nan 8.270 nan 0.000 0.426 232 K N 0.016 120.434 120.400 0.031 0.000 2.147 232 K HA -0.134 4.184 4.320 -0.003 0.000 0.205 232 K C 1.867 178.501 176.600 0.057 0.000 1.049 232 K CA 0.861 57.173 56.287 0.041 0.000 0.936 232 K CB 0.083 32.613 32.500 0.050 0.000 0.722 232 K HN 0.207 nan 8.250 nan 0.000 0.446 233 I N 0.279 120.912 120.570 0.104 0.000 2.480 233 I HA -0.143 4.026 4.170 -0.003 0.000 0.251 233 I C 2.214 178.375 176.117 0.073 0.000 1.124 233 I CA 0.880 62.248 61.300 0.115 0.000 1.444 233 I CB -0.776 37.367 38.000 0.238 0.000 1.098 233 I HN -0.110 nan 8.210 nan 0.000 0.428 234 V N 1.775 121.722 119.914 0.056 0.000 2.392 234 V HA -0.234 3.884 4.120 -0.003 0.000 0.249 234 V C 2.766 178.863 176.094 0.005 0.000 1.059 234 V CA 1.775 64.085 62.300 0.017 0.000 1.051 234 V CB -0.987 30.824 31.823 -0.019 0.000 0.658 234 V HN 0.450 nan 8.190 nan 0.000 0.455 235 A N -0.515 122.309 122.820 0.006 0.000 2.121 235 A HA -0.036 4.283 4.320 -0.003 0.000 0.218 235 A C 2.048 179.631 177.584 -0.002 0.000 1.154 235 A CA 1.113 53.149 52.037 -0.001 0.000 0.679 235 A CB -0.426 18.574 19.000 -0.000 0.000 0.795 235 A HN 0.559 nan 8.150 nan 0.000 0.458 236 L N -0.968 120.256 121.223 0.002 0.000 2.478 236 L HA 0.087 4.425 4.340 -0.003 0.000 0.223 236 L C 0.944 177.806 176.870 -0.013 0.000 1.140 236 L CA 0.670 55.506 54.840 -0.007 0.000 0.842 236 L CB -0.120 41.935 42.059 -0.008 0.000 0.953 236 L HN 0.397 nan 8.230 nan 0.000 0.452 237 S N -1.291 114.403 115.700 -0.010 0.000 2.543 237 S HA 0.360 4.828 4.470 -0.003 0.000 0.274 237 S C -2.469 172.124 174.600 -0.011 0.000 1.149 237 S CA -0.875 57.317 58.200 -0.014 0.000 0.866 237 S CB 1.857 65.045 63.200 -0.020 0.000 1.111 237 S HN -0.228 nan 8.310 nan 0.000 0.457 238 P HA 0.169 nan 4.420 nan 0.000 0.249 238 P C 0.782 178.077 177.300 -0.009 0.000 1.229 238 P CA 0.535 63.629 63.100 -0.010 0.000 0.788 238 P CB -0.173 31.522 31.700 -0.009 0.000 1.072 239 T N -4.995 109.554 114.554 -0.009 0.000 2.993 239 T HA 0.169 4.517 4.350 -0.003 0.000 0.260 239 T C 0.377 175.073 174.700 -0.006 0.000 0.939 239 T CA -0.227 61.870 62.100 -0.006 0.000 0.886 239 T CB -0.682 68.182 68.868 -0.007 0.000 1.209 239 T HN -0.075 nan 8.240 nan 0.000 0.518 240 L N 3.175 124.392 121.223 -0.010 0.000 2.462 240 L HA 0.393 4.731 4.340 -0.003 0.000 0.272 240 L C -0.082 176.799 176.870 0.019 0.000 1.166 240 L CA 0.035 54.869 54.840 -0.010 0.000 0.880 240 L CB 0.253 42.306 42.059 -0.010 0.000 1.142 240 L HN 0.070 nan 8.230 nan 0.000 0.473 241 K N 5.465 125.885 120.400 0.032 0.000 2.098 241 K HA 0.486 4.804 4.320 -0.003 0.000 0.257 241 K C -0.830 175.898 176.600 0.214 0.000 0.999 241 K CA -0.838 55.514 56.287 0.107 0.000 0.924 241 K CB 1.214 33.811 32.500 0.161 0.000 1.028 241 K HN 0.440 nan 8.250 nan 0.000 0.466 242 I N 2.103 122.803 120.570 0.218 0.000 2.433 242 I HA 0.310 4.478 4.170 -0.003 0.000 0.292 242 I C -0.324 176.002 176.117 0.349 0.000 1.001 242 I CA -0.571 60.914 61.300 0.308 0.000 1.119 242 I CB 1.437 39.544 38.000 0.177 0.000 1.289 242 I HN 0.563 nan 8.210 nan 0.000 0.438 243 K N 6.179 126.775 120.400 0.327 0.000 2.443 243 K HA 0.616 4.934 4.320 -0.003 0.000 0.252 243 K C -1.250 175.385 176.600 0.058 0.000 0.933 243 K CA -0.556 55.766 56.287 0.057 0.000 0.792 243 K CB 2.055 34.328 32.500 -0.378 0.000 1.185 243 K HN 0.471 nan 8.250 nan 0.000 0.425 244 I N 4.131 124.648 120.570 -0.088 0.000 2.312 244 I HA 0.078 4.247 4.170 -0.003 0.000 0.291 244 I C 1.228 177.244 176.117 -0.169 0.000 1.031 244 I CA -0.139 61.102 61.300 -0.098 0.000 1.293 244 I CB 1.604 39.489 38.000 -0.192 0.000 1.403 244 I HN 0.841 nan 8.210 nan 0.000 0.484 245 T N 0.791 115.235 114.554 -0.183 0.000 3.023 245 T HA 0.190 4.538 4.350 -0.003 0.000 0.249 245 T C 0.782 175.356 174.700 -0.210 0.000 1.050 245 T CA 0.202 62.155 62.100 -0.246 0.000 1.088 245 T CB 0.138 68.833 68.868 -0.289 0.000 0.946 245 T HN 0.595 nan 8.240 nan 0.000 0.480 246 E N 0.915 120.932 120.200 -0.304 0.000 3.521 246 E HA 0.301 4.650 4.350 -0.003 0.000 0.183 246 E C -1.062 175.408 176.600 -0.218 0.000 0.981 246 E CA -0.474 55.690 56.400 -0.393 0.000 1.349 246 E CB 0.702 29.671 29.700 -1.219 0.000 1.102 246 E HN 0.200 nan 8.360 nan 0.000 0.449 247 L N 2.962 124.172 121.223 -0.022 0.000 2.499 247 L HA 0.123 4.461 4.340 -0.003 0.000 0.273 247 L C -0.531 176.482 176.870 0.238 0.000 1.195 247 L CA 0.751 55.616 54.840 0.042 0.000 0.882 247 L CB 0.068 42.171 42.059 0.074 0.000 1.133 247 L HN 0.159 nan 8.230 nan 0.000 0.483 248 D N 3.003 123.536 120.400 0.221 0.000 2.622 248 D HA 0.522 5.161 4.640 -0.003 0.000 0.255 248 D C -1.485 174.882 176.300 0.112 0.000 1.246 248 D CA -0.574 53.605 54.000 0.300 0.000 0.795 248 D CB 1.483 42.562 40.800 0.465 0.000 1.369 248 D HN 0.216 nan 8.370 nan 0.000 0.425 249 V N 0.570 120.542 119.914 0.097 0.000 2.462 249 V HA 0.440 4.558 4.120 -0.003 0.000 0.288 249 V C -0.097 176.059 176.094 0.103 0.000 1.020 249 V CA -0.782 61.519 62.300 0.001 0.000 0.857 249 V CB 1.221 32.927 31.823 -0.196 0.000 1.013 249 V HN 0.427 nan 8.190 nan 0.000 0.431 250 R N 2.723 123.258 120.500 0.058 0.000 2.490 250 R HA 0.401 4.739 4.340 -0.003 0.000 0.280 250 R C 0.432 176.837 176.300 0.174 0.000 1.077 250 R CA -0.475 55.677 56.100 0.087 0.000 1.065 250 R CB 1.049 31.291 30.300 -0.097 0.000 1.003 250 R HN 0.535 nan 8.270 nan 0.000 0.470 251 L N 1.340 122.731 121.223 0.281 0.000 2.298 251 L HA 0.075 4.413 4.340 -0.003 0.000 0.209 251 L C 0.245 177.297 176.870 0.303 0.000 1.084 251 L CA 1.082 56.113 54.840 0.317 0.000 0.816 251 L CB -0.138 42.182 42.059 0.436 0.000 0.967 251 L HN 0.470 nan 8.230 nan 0.000 0.460 252 N N 1.074 119.961 118.700 0.311 0.000 2.439 252 N HA 0.098 4.836 4.740 -0.003 0.000 0.249 252 N C -0.667 174.963 175.510 0.200 0.000 1.003 252 N CA -0.050 53.121 53.050 0.200 0.000 0.942 252 N CB 0.641 39.170 38.487 0.069 0.000 1.115 252 N HN -0.026 nan 8.380 nan 0.000 0.505 253 N N 3.351 122.103 118.700 0.086 0.000 2.527 253 N HA 0.316 5.054 4.740 -0.003 0.000 0.236 253 N C -2.137 173.307 175.510 -0.110 0.000 0.999 253 N CA -2.065 51.000 53.050 0.025 0.000 0.935 253 N CB 1.336 39.856 38.487 0.055 0.000 1.132 253 N HN 0.207 nan 8.380 nan 0.000 0.511 254 P HA 0.061 nan 4.420 nan 0.000 0.242 254 P C -0.345 176.663 177.300 -0.486 0.000 1.197 254 P CA 0.892 63.702 63.100 -0.483 0.000 0.765 254 P CB -0.160 31.102 31.700 -0.728 0.000 0.936 255 Y N -0.992 119.303 120.300 -0.007 0.000 2.641 255 Y HA 0.122 4.671 4.550 -0.003 0.000 0.248 255 Y C 1.181 177.047 175.900 -0.056 0.000 1.170 255 Y CA -0.525 57.554 58.100 -0.036 0.000 1.201 255 Y CB 0.093 38.522 38.460 -0.053 0.000 1.232 255 Y HN -0.016 nan 8.280 nan 0.000 0.537 256 D N -0.865 119.565 120.400 0.050 0.000 2.328 256 D HA 0.140 4.778 4.640 -0.003 0.000 0.221 256 D C 1.817 178.124 176.300 0.012 0.000 1.072 256 D CA 0.683 54.694 54.000 0.018 0.000 0.850 256 D CB 0.115 40.921 40.800 0.011 0.000 0.922 256 D HN 0.317 nan 8.370 nan 0.000 0.516 257 G N 0.439 109.251 108.800 0.019 0.000 2.184 257 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.264 257 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.264 257 G C 0.069 174.968 174.900 -0.001 0.000 0.975 257 G CA 0.172 45.279 45.100 0.011 0.000 0.642 257 G HN 0.613 nan 8.290 nan 0.000 0.536 258 N N 0.198 118.892 118.700 -0.010 0.000 2.617 258 N HA 0.469 5.207 4.740 -0.003 0.000 0.263 258 N C 1.054 176.542 175.510 -0.035 0.000 1.074 258 N CA 0.227 53.265 53.050 -0.021 0.000 0.841 258 N CB 1.202 39.677 38.487 -0.020 0.000 1.221 258 N HN 0.278 nan 8.380 nan 0.000 0.529 259 S N 0.565 116.243 115.700 -0.037 0.000 2.603 259 S HA 0.020 4.488 4.470 -0.003 0.000 0.220 259 S C 0.876 175.444 174.600 -0.054 0.000 0.967 259 S CA -0.005 58.165 58.200 -0.049 0.000 0.920 259 S CB -0.081 63.093 63.200 -0.043 0.000 0.773 259 S HN 0.349 nan 8.310 nan 0.000 0.529 260 S N 2.826 118.495 115.700 -0.052 0.000 2.558 260 S HA 0.040 4.509 4.470 -0.003 0.000 0.217 260 S C 1.198 175.748 174.600 -0.084 0.000 0.975 260 S CA 0.283 58.448 58.200 -0.057 0.000 0.912 260 S CB -0.314 62.860 63.200 -0.043 0.000 0.776 260 S HN 0.859 nan 8.310 nan 0.000 0.526 261 N N 1.221 119.864 118.700 -0.095 0.000 2.238 261 N HA 0.074 4.812 4.740 -0.003 0.000 0.222 261 N C -0.607 174.775 175.510 -0.214 0.000 1.133 261 N CA -0.131 52.833 53.050 -0.144 0.000 0.854 261 N CB -0.060 38.364 38.487 -0.104 0.000 1.041 261 N HN 0.063 nan 8.380 nan 0.000 0.510 262 E N 0.558 120.657 120.200 -0.168 0.000 2.343 262 E HA 0.122 4.470 4.350 -0.003 0.000 0.269 262 E C -0.671 175.821 176.600 -0.180 0.000 1.047 262 E CA -0.407 55.908 56.400 -0.141 0.000 0.874 262 E CB 0.498 30.156 29.700 -0.071 0.000 1.033 262 E HN 0.255 nan 8.360 nan 0.000 0.409 263 Y N 0.969 121.321 120.300 0.086 0.000 2.504 263 Y HA 0.069 4.618 4.550 -0.003 0.000 0.351 263 Y C 1.648 177.638 175.900 0.149 0.000 0.988 263 Y CA -0.171 58.015 58.100 0.143 0.000 1.239 263 Y CB 0.530 39.134 38.460 0.240 0.000 1.128 263 Y HN 0.409 nan 8.280 nan 0.000 0.525 264 T N -1.898 112.773 114.554 0.195 0.000 3.022 264 T HA 0.079 4.427 4.350 -0.003 0.000 0.250 264 T C 0.422 175.171 174.700 0.082 0.000 1.060 264 T CA -0.217 61.933 62.100 0.083 0.000 1.013 264 T CB 0.127 69.007 68.868 0.020 0.000 0.982 264 T HN 0.427 nan 8.240 nan 0.000 0.508 265 N N 1.093 119.890 118.700 0.162 0.000 2.399 265 N HA 0.284 5.023 4.740 -0.003 0.000 0.295 265 N C 0.923 176.559 175.510 0.210 0.000 1.048 265 N CA -0.436 52.691 53.050 0.129 0.000 0.886 265 N CB 1.938 40.491 38.487 0.109 0.000 1.185 265 N HN -0.043 nan 8.380 nan 0.000 0.487 266 R N 2.930 123.495 120.500 0.108 0.000 2.159 266 R HA 0.005 4.344 4.340 -0.003 0.000 0.237 266 R C 0.569 177.063 176.300 0.324 0.000 1.131 266 R CA 1.682 57.851 56.100 0.114 0.000 0.982 266 R CB -0.296 30.009 30.300 0.009 0.000 0.868 266 R HN 0.601 nan 8.270 nan 0.000 0.453 267 N N 0.362 119.192 118.700 0.217 0.000 2.353 267 N HA -0.045 4.693 4.740 -0.003 0.000 0.185 267 N C 0.322 175.870 175.510 0.063 0.000 1.098 267 N CA 0.603 53.743 53.050 0.151 0.000 0.872 267 N CB 0.114 38.652 38.487 0.085 0.000 0.970 267 N HN 0.240 nan 8.380 nan 0.000 0.467 268 D N 0.544 120.994 120.400 0.083 0.000 2.133 268 D HA -0.092 4.546 4.640 -0.003 0.000 0.195 268 D C 0.839 176.838 176.300 -0.502 0.000 0.997 268 D CA 1.044 54.974 54.000 -0.116 0.000 0.840 268 D CB 0.041 40.850 40.800 0.015 0.000 0.947 268 D HN 0.265 nan 8.370 nan 0.000 0.452 269 C N -0.106 118.641 119.300 -0.922 0.000 2.969 269 C HA 0.624 5.082 4.460 -0.003 0.000 0.260 269 C C 1.810 176.192 174.990 -1.012 0.000 1.618 269 C CA -0.761 57.417 59.018 -1.398 0.000 1.774 269 C CB -0.351 25.886 27.740 -2.505 0.000 3.063 269 C HN 0.242 nan 8.230 nan 0.000 0.506 270 A N 0.349 122.962 122.820 -0.345 0.000 2.067 270 A HA 0.152 4.470 4.320 -0.003 0.000 0.217 270 A C 1.733 179.277 177.584 -0.066 0.000 1.156 270 A CA 1.741 53.772 52.037 -0.011 0.000 0.683 270 A CB 0.030 19.109 19.000 0.132 0.000 0.808 270 A HN 0.372 nan 8.150 nan 0.000 0.455 271 V N -2.277 117.552 119.914 -0.142 0.000 3.001 271 V HA 0.304 4.422 4.120 -0.003 0.000 0.228 271 V C 0.705 176.717 176.094 -0.137 0.000 1.204 271 V CA 1.074 63.314 62.300 -0.099 0.000 1.247 271 V CB 0.563 32.343 31.823 -0.071 0.000 1.093 271 V HN 0.398 nan 8.190 nan 0.000 0.504 272 S N -0.786 114.808 115.700 -0.178 0.000 2.542 272 S HA 0.629 5.097 4.470 -0.003 0.000 0.276 272 S C -1.288 173.183 174.600 -0.214 0.000 1.148 272 S CA -0.157 57.943 58.200 -0.166 0.000 0.886 272 S CB 1.297 64.437 63.200 -0.101 0.000 1.109 272 S HN 1.035 nan 8.310 nan 0.000 0.458 273 C N 1.939 121.108 119.300 -0.219 0.000 3.253 273 C HA 0.820 5.278 4.460 -0.003 0.000 0.342 273 C C 1.650 176.565 174.990 -0.126 0.000 1.306 273 C CA -0.079 58.812 59.018 -0.212 0.000 1.207 273 C CB 0.558 28.024 27.740 -0.456 0.000 1.479 273 C HN 1.365 nan 8.230 nan 0.000 0.469 274 A N 1.451 124.263 122.820 -0.014 0.000 1.883 274 A HA 0.161 4.479 4.320 -0.003 0.000 0.217 274 A C 2.260 179.876 177.584 0.053 0.000 1.186 274 A CA 3.131 55.192 52.037 0.040 0.000 0.624 274 A CB -1.510 17.543 19.000 0.089 0.000 0.822 274 A HN 2.378 nan 8.150 nan 0.000 0.444 275 G N -0.208 108.657 108.800 0.107 0.000 2.503 275 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.221 275 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.221 275 G C 1.516 176.426 174.900 0.017 0.000 1.131 275 G CA 1.223 46.394 45.100 0.118 0.000 0.756 275 G HN 0.472 nan 8.290 nan 0.000 0.572 276 L N 0.263 121.432 121.223 -0.089 0.000 2.156 276 L HA 0.004 4.342 4.340 -0.003 0.000 0.208 276 L C 2.404 179.271 176.870 -0.004 0.000 1.095 276 L CA 0.862 55.665 54.840 -0.062 0.000 0.770 276 L CB -0.306 41.667 42.059 -0.143 0.000 0.914 276 L HN 0.103 nan 8.230 nan 0.000 0.439 277 D N -0.009 120.386 120.400 -0.007 0.000 2.117 277 D HA -0.190 4.448 4.640 -0.003 0.000 0.198 277 D C 2.186 178.511 176.300 0.041 0.000 0.982 277 D CA 0.935 54.944 54.000 0.014 0.000 0.828 277 D CB -0.126 40.678 40.800 0.008 0.000 0.967 277 D HN 0.076 nan 8.370 nan 0.000 0.464 278 R N 1.296 121.828 120.500 0.053 0.000 2.096 278 R HA -0.114 4.225 4.340 -0.003 0.000 0.235 278 R C 2.047 178.399 176.300 0.086 0.000 1.127 278 R CA 1.464 57.604 56.100 0.067 0.000 0.968 278 R CB -0.685 29.660 30.300 0.076 0.000 0.861 278 R HN 0.215 nan 8.270 nan 0.000 0.440 279 Q N 0.260 120.124 119.800 0.107 0.000 2.124 279 Q HA -0.225 4.113 4.340 -0.003 0.000 0.202 279 Q C 1.880 178.016 176.000 0.226 0.000 0.977 279 Q CA 2.026 57.931 55.803 0.170 0.000 0.850 279 Q CB -0.113 28.748 28.738 0.205 0.000 0.901 279 Q HN 0.392 nan 8.270 nan 0.000 0.429 280 K N -0.230 120.257 120.400 0.145 0.000 2.026 280 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 280 K C 1.928 178.600 176.600 0.120 0.000 1.048 280 K CA 1.357 57.717 56.287 0.121 0.000 0.929 280 K CB -0.283 32.251 32.500 0.056 0.000 0.713 280 K HN 0.252 nan 8.250 nan 0.000 0.439 281 A N 1.129 124.000 122.820 0.086 0.000 1.972 281 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 281 A C 2.085 179.709 177.584 0.067 0.000 1.169 281 A CA 1.528 53.604 52.037 0.065 0.000 0.635 281 A CB -0.478 18.550 19.000 0.048 0.000 0.810 281 A HN 0.311 nan 8.150 nan 0.000 0.446 282 R N -1.144 119.401 120.500 0.074 0.000 2.062 282 R HA -0.075 4.263 4.340 -0.003 0.000 0.229 282 R C 1.752 178.055 176.300 0.005 0.000 1.128 282 R CA 1.744 57.858 56.100 0.022 0.000 0.960 282 R CB -1.086 29.211 30.300 -0.005 0.000 0.855 282 R HN 0.543 nan 8.270 nan 0.000 0.432 283 Y N 0.786 121.102 120.300 0.027 0.000 2.165 283 Y HA -0.197 4.351 4.550 -0.003 0.000 0.286 283 Y C 2.376 178.279 175.900 0.005 0.000 1.155 283 Y CA 2.233 60.343 58.100 0.018 0.000 1.164 283 Y CB -0.235 38.235 38.460 0.017 0.000 0.978 283 Y HN 0.124 nan 8.280 nan 0.000 0.513 284 K N 0.783 121.280 120.400 0.163 0.000 2.026 284 K HA -0.249 4.069 4.320 -0.003 0.000 0.208 284 K C 2.034 178.671 176.600 0.061 0.000 1.048 284 K CA 1.921 58.261 56.287 0.089 0.000 0.929 284 K CB -0.195 32.342 32.500 0.062 0.000 0.713 284 K HN 0.579 nan 8.250 nan 0.000 0.439 285 E N 0.315 120.541 120.200 0.043 0.000 2.150 285 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 285 E C 1.975 178.580 176.600 0.008 0.000 0.985 285 E CA 1.051 57.463 56.400 0.019 0.000 0.814 285 E CB -0.244 29.460 29.700 0.007 0.000 0.752 285 E HN 0.384 nan 8.360 nan 0.000 0.466 286 I N 1.147 121.717 120.570 0.000 0.000 2.286 286 I HA -0.190 3.979 4.170 -0.003 0.000 0.245 286 I C 2.376 178.505 176.117 0.019 0.000 1.104 286 I CA 0.507 61.794 61.300 -0.021 0.000 1.397 286 I CB -0.015 37.945 38.000 -0.066 0.000 1.072 286 I HN 0.022 nan 8.210 nan 0.000 0.417 287 V N 0.419 120.366 119.914 0.055 0.000 2.216 287 V HA -0.323 3.795 4.120 -0.003 0.000 0.243 287 V C 2.383 178.561 176.094 0.139 0.000 1.044 287 V CA 1.859 64.219 62.300 0.099 0.000 0.995 287 V CB -0.919 30.967 31.823 0.105 0.000 0.633 287 V HN 0.427 nan 8.190 nan 0.000 0.446 288 Q N -0.312 119.545 119.800 0.096 0.000 2.182 288 Q HA -0.347 3.991 4.340 -0.003 0.000 0.213 288 Q C 2.345 178.382 176.000 0.062 0.000 1.000 288 Q CA 2.211 58.061 55.803 0.078 0.000 0.889 288 Q CB -0.524 28.242 28.738 0.046 0.000 0.932 288 Q HN 0.709 nan 8.270 nan 0.000 0.415 289 A N 0.085 122.931 122.820 0.044 0.000 1.908 289 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 289 A C 1.836 179.427 177.584 0.012 0.000 1.181 289 A CA 1.555 53.597 52.037 0.009 0.000 0.627 289 A CB -0.947 18.043 19.000 -0.018 0.000 0.818 289 A HN 0.542 nan 8.150 nan 0.000 0.445 290 Y N 0.570 120.819 120.300 -0.085 0.000 2.081 290 Y HA -0.238 4.310 4.550 -0.003 0.000 0.280 290 Y C 2.028 177.871 175.900 -0.096 0.000 1.163 290 Y CA 2.120 60.147 58.100 -0.121 0.000 1.135 290 Y CB -0.421 37.966 38.460 -0.121 0.000 0.970 290 Y HN 0.228 nan 8.280 nan 0.000 0.498 291 L N -0.171 121.092 121.223 0.066 0.000 2.079 291 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 291 L C 2.241 179.075 176.870 -0.060 0.000 1.081 291 L CA 1.904 56.753 54.840 0.016 0.000 0.752 291 L CB -0.484 41.655 42.059 0.134 0.000 0.896 291 L HN 0.319 nan 8.230 nan 0.000 0.433 292 E N -0.695 119.477 120.200 -0.047 0.000 2.230 292 E HA -0.113 4.235 4.350 -0.003 0.000 0.192 292 E C 2.019 178.570 176.600 -0.081 0.000 0.987 292 E CA 1.124 57.495 56.400 -0.048 0.000 0.841 292 E CB 0.255 29.940 29.700 -0.025 0.000 0.783 292 E HN 0.478 nan 8.360 nan 0.000 0.481 293 V N -2.107 117.735 119.914 -0.121 0.000 3.307 293 V HA 0.132 4.250 4.120 -0.003 0.000 0.253 293 V C 0.835 176.821 176.094 -0.181 0.000 1.149 293 V CA -0.191 62.032 62.300 -0.129 0.000 1.112 293 V CB 0.421 32.174 31.823 -0.117 0.000 0.777 293 V HN -0.151 nan 8.190 nan 0.000 0.464 294 V N 3.339 123.071 119.914 -0.303 0.000 2.318 294 V HA 0.428 4.546 4.120 -0.003 0.000 0.271 294 V C -2.426 173.500 176.094 -0.281 0.000 1.030 294 V CA -1.923 60.153 62.300 -0.374 0.000 0.844 294 V CB 0.674 32.035 31.823 -0.769 0.000 1.015 294 V HN 0.310 nan 8.190 nan 0.000 0.460 295 P HA 0.068 nan 4.420 nan 0.000 0.264 295 P C -1.903 175.349 177.300 -0.081 0.000 1.183 295 P CA -0.766 62.277 63.100 -0.095 0.000 0.763 295 P CB 0.209 31.873 31.700 -0.061 0.000 0.807 296 P HA -0.263 nan 4.420 nan 0.000 0.221 296 P C 1.419 178.752 177.300 0.055 0.000 1.160 296 P CA 2.440 65.561 63.100 0.036 0.000 0.933 296 P CB -0.548 31.180 31.700 0.046 0.000 0.793 297 G N -1.572 107.249 108.800 0.035 0.000 2.776 297 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.209 297 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.209 297 G C 1.266 176.190 174.900 0.039 0.000 1.145 297 G CA 0.092 45.221 45.100 0.048 0.000 0.791 297 G HN 0.294 nan 8.290 nan 0.000 0.530 298 R N -0.426 120.076 120.500 0.002 0.000 2.509 298 R HA 0.180 4.518 4.340 -0.003 0.000 0.300 298 R C 0.157 176.439 176.300 -0.029 0.000 0.985 298 R CA -0.401 55.695 56.100 -0.007 0.000 1.092 298 R CB 0.556 30.836 30.300 -0.034 0.000 1.237 298 R HN 0.124 nan 8.270 nan 0.000 0.546 299 R N 0.461 120.929 120.500 -0.054 0.000 2.309 299 R HA 0.092 4.430 4.340 -0.003 0.000 0.331 299 R C 1.179 177.525 176.300 0.078 0.000 1.116 299 R CA -0.081 55.918 56.100 -0.169 0.000 0.970 299 R CB 0.730 30.726 30.300 -0.508 0.000 1.024 299 R HN 0.172 nan 8.270 nan 0.000 0.472 300 G N 1.880 110.776 108.800 0.159 0.000 2.509 300 G HA2 0.137 4.095 3.960 -0.003 0.000 0.218 300 G HA3 0.137 4.095 3.960 -0.003 0.000 0.218 300 G C 0.630 175.586 174.900 0.092 0.000 1.124 300 G CA 0.638 45.870 45.100 0.220 0.000 0.776 300 G HN 0.860 nan 8.290 nan 0.000 0.547 301 G N -1.206 107.648 108.800 0.090 0.000 2.357 301 G HA2 0.143 4.101 3.960 -0.003 0.000 0.643 301 G HA3 0.143 4.101 3.960 -0.003 0.000 0.643 301 G C -1.190 173.616 174.900 -0.156 0.000 1.358 301 G CA -0.749 44.414 45.100 0.105 0.000 0.986 301 G HN 0.450 nan 8.290 nan 0.000 0.620 302 I N 0.634 121.175 120.570 -0.047 0.000 2.466 302 I HA 0.572 4.740 4.170 -0.003 0.000 0.289 302 I C -0.106 176.006 176.117 -0.008 0.000 1.026 302 I CA -0.696 60.508 61.300 -0.160 0.000 1.078 302 I CB 2.557 40.438 38.000 -0.199 0.000 1.249 302 I HN 0.486 nan 8.210 nan 0.000 0.429 303 T N 5.272 119.807 114.554 -0.032 0.000 2.861 303 T HA 0.490 4.838 4.350 -0.003 0.000 0.287 303 T C -0.385 174.371 174.700 0.093 0.000 1.003 303 T CA -0.553 61.562 62.100 0.024 0.000 0.977 303 T CB 2.087 70.940 68.868 -0.025 0.000 0.996 303 T HN 0.393 nan 8.240 nan 0.000 0.448 304 V N 0.745 120.735 119.914 0.127 0.000 2.532 304 V HA 0.530 4.648 4.120 -0.003 0.000 0.295 304 V C 0.061 176.282 176.094 0.212 0.000 1.041 304 V CA -1.068 61.363 62.300 0.218 0.000 0.926 304 V CB 1.523 33.507 31.823 0.269 0.000 0.992 304 V HN 1.020 nan 8.190 nan 0.000 0.457 305 W N 4.965 126.306 121.300 0.068 0.000 1.496 305 W HA 0.564 5.221 4.660 -0.003 0.000 0.422 305 W C 0.532 177.097 176.519 0.075 0.000 0.638 305 W CA 0.574 57.953 57.345 0.056 0.000 2.105 305 W CB 0.077 29.639 29.460 0.169 0.000 1.639 305 W HN 1.255 nan 8.180 nan 0.000 0.304 306 G N 0.717 109.418 108.800 -0.164 0.000 2.334 306 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.566 306 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.566 306 G C -0.089 174.762 174.900 -0.083 0.000 1.413 306 G CA -0.759 44.227 45.100 -0.191 0.000 0.993 306 G HN 0.151 nan 8.290 nan 0.000 0.642 307 I N 0.862 121.371 120.570 -0.101 0.000 2.364 307 I HA 0.389 4.557 4.170 -0.003 0.000 0.241 307 I C 1.668 177.866 176.117 0.136 0.000 1.082 307 I CA 1.423 62.714 61.300 -0.016 0.000 1.401 307 I CB -0.206 37.709 38.000 -0.141 0.000 1.126 307 I HN 0.826 nan 8.210 nan 0.000 0.429 308 A N 0.131 122.987 122.820 0.060 0.000 2.374 308 A HA 0.311 4.629 4.320 -0.003 0.000 0.317 308 A C 0.118 177.735 177.584 0.054 0.000 1.094 308 A CA -0.569 51.536 52.037 0.113 0.000 0.765 308 A CB 0.960 19.983 19.000 0.038 0.000 1.268 308 A HN 0.152 nan 8.150 nan 0.000 0.438 309 D N 1.444 121.910 120.400 0.110 0.000 2.154 309 D HA -0.156 4.482 4.640 -0.003 0.000 0.190 309 D C -0.865 175.300 176.300 -0.225 0.000 1.003 309 D CA 2.293 56.359 54.000 0.110 0.000 0.849 309 D CB -1.391 39.586 40.800 0.295 0.000 0.942 309 D HN 0.389 nan 8.370 nan 0.000 0.446 310 P HA -0.082 nan 4.420 nan 0.000 0.221 310 P C 0.604 177.545 177.300 -0.598 0.000 1.145 310 P CA 1.183 63.534 63.100 -1.249 0.000 0.795 310 P CB 0.007 31.299 31.700 -0.681 0.000 0.775 311 D N -1.562 118.668 120.400 -0.283 0.000 2.317 311 D HA -0.016 4.623 4.640 -0.003 0.000 0.211 311 D C 0.840 177.116 176.300 -0.040 0.000 0.966 311 D CA 0.690 54.602 54.000 -0.146 0.000 0.876 311 D CB -0.494 40.233 40.800 -0.122 0.000 0.927 311 D HN 0.094 nan 8.370 nan 0.000 0.519 312 S N 1.055 116.767 115.700 0.020 0.000 2.564 312 S HA 0.023 4.491 4.470 -0.003 0.000 0.278 312 S C 1.316 176.074 174.600 0.263 0.000 1.333 312 S CA -0.847 57.474 58.200 0.202 0.000 1.048 312 S CB 0.461 63.793 63.200 0.219 0.000 0.900 312 S HN 0.363 nan 8.310 nan 0.000 0.505 313 W N 5.380 126.744 121.300 0.107 0.000 2.468 313 W HA 0.016 4.674 4.660 -0.003 0.000 0.262 313 W C 0.189 176.761 176.519 0.089 0.000 1.241 313 W CA 0.467 57.870 57.345 0.097 0.000 1.232 313 W CB -0.963 28.571 29.460 0.124 0.000 1.124 313 W HN 0.571 nan 8.180 nan 0.000 0.597 314 L N 0.082 121.105 121.223 -0.335 0.000 2.769 314 L HA 0.083 4.421 4.340 -0.003 0.000 0.240 314 L C 1.902 178.742 176.870 -0.051 0.000 1.163 314 L CA -0.434 54.169 54.840 -0.396 0.000 0.962 314 L CB -0.806 40.857 42.059 -0.660 0.000 1.258 314 L HN -0.228 nan 8.230 nan 0.000 0.513 315 Y N 2.073 122.301 120.300 -0.120 0.000 2.315 315 Y HA -0.160 4.387 4.550 -0.004 0.000 0.288 315 Y C 1.327 177.094 175.900 -0.222 0.000 1.154 315 Y CA 0.932 58.936 58.100 -0.160 0.000 1.229 315 Y CB 0.021 38.416 38.460 -0.107 0.000 0.980 315 Y HN 0.249 nan 8.280 nan 0.000 0.540 316 T N -0.294 114.182 114.554 -0.130 0.000 2.900 316 T HA 0.510 4.858 4.350 -0.003 0.000 0.295 316 T C -1.205 173.420 174.700 -0.125 0.000 1.044 316 T CA -0.659 61.300 62.100 -0.235 0.000 0.995 316 T CB 2.216 70.948 68.868 -0.227 0.000 1.072 316 T HN 0.393 nan 8.240 nan 0.000 0.473 317 H N 0.623 119.553 119.070 -0.234 0.000 3.085 317 H HA 0.359 4.913 4.556 -0.003 0.000 0.356 317 H C -0.862 174.355 175.328 -0.185 0.000 1.178 317 H CA -0.908 55.007 56.048 -0.221 0.000 1.214 317 H CB 0.947 30.533 29.762 -0.293 0.000 1.881 317 H HN 0.584 nan 8.280 nan 0.000 0.538 318 Q N 1.730 121.457 119.800 -0.122 0.000 2.411 318 Q HA -0.261 4.077 4.340 -0.003 0.000 0.305 318 Q C 0.042 175.917 176.000 -0.210 0.000 1.273 318 Q CA 1.125 56.837 55.803 -0.152 0.000 0.895 318 Q CB -1.758 26.867 28.738 -0.187 0.000 1.198 318 Q HN 0.843 nan 8.270 nan 0.000 0.470 319 N N -1.486 117.100 118.700 -0.190 0.000 2.725 319 N HA -0.217 4.521 4.740 -0.003 0.000 0.249 319 N C -1.017 174.360 175.510 -0.222 0.000 1.103 319 N CA 1.424 54.371 53.050 -0.172 0.000 0.707 319 N CB -0.767 37.652 38.487 -0.113 0.000 1.043 319 N HN 0.481 nan 8.380 nan 0.000 0.553 320 L N 0.334 121.352 121.223 -0.342 0.000 2.381 320 L HA 0.561 4.899 4.340 -0.003 0.000 0.268 320 L C -2.040 174.559 176.870 -0.450 0.000 0.997 320 L CA -1.728 52.895 54.840 -0.361 0.000 0.818 320 L CB 2.401 44.210 42.059 -0.416 0.000 1.310 320 L HN -0.176 nan 8.230 nan 0.000 0.416 321 P HA 0.107 nan 4.420 nan 0.000 0.269 321 P C -1.345 175.443 177.300 -0.853 0.000 1.215 321 P CA 0.053 62.725 63.100 -0.714 0.000 0.780 321 P CB 1.532 32.812 31.700 -0.701 0.000 0.898 322 D N 0.634 120.410 120.400 -1.040 0.000 2.615 322 D HA 0.344 4.982 4.640 -0.003 0.000 0.267 322 D C -1.147 174.723 176.300 -0.716 0.000 1.236 322 D CA -0.165 53.423 54.000 -0.686 0.000 0.839 322 D CB 1.473 42.272 40.800 -0.001 0.000 1.380 322 D HN 0.402 nan 8.370 nan 0.000 0.433 323 W N 1.828 123.192 121.300 0.107 0.000 1.713 323 W HA 0.241 4.900 4.660 -0.001 0.000 0.303 323 W C -2.326 174.295 176.519 0.169 0.000 0.915 323 W CA -1.104 56.328 57.345 0.146 0.000 1.751 323 W CB 1.357 30.859 29.460 0.070 0.000 1.955 323 W HN 0.178 nan 8.180 nan 0.000 0.405 324 P HA 0.029 nan 4.420 nan 0.000 0.245 324 P C 0.648 178.177 177.300 0.382 0.000 1.206 324 P CA 1.113 64.397 63.100 0.307 0.000 0.781 324 P CB 0.922 32.756 31.700 0.223 0.000 0.994 325 L N -2.031 119.396 121.223 0.340 0.000 2.293 325 L HA 0.367 4.705 4.340 -0.003 0.000 0.264 325 L C 1.519 178.487 176.870 0.164 0.000 1.029 325 L CA -1.031 53.992 54.840 0.305 0.000 0.897 325 L CB 0.662 42.885 42.059 0.272 0.000 1.497 325 L HN -0.325 nan 8.230 nan 0.000 0.495 326 L N -0.584 120.701 121.223 0.104 0.000 2.446 326 L HA 0.170 4.508 4.340 -0.003 0.000 0.219 326 L C -0.393 176.304 176.870 -0.288 0.000 1.116 326 L CA 0.642 55.414 54.840 -0.113 0.000 0.844 326 L CB 0.071 42.098 42.059 -0.054 0.000 0.970 326 L HN 0.237 nan 8.230 nan 0.000 0.457 327 F N 0.380 120.386 119.950 0.093 0.000 2.532 327 F HA 0.289 4.814 4.527 -0.003 0.000 0.321 327 F C 0.556 176.400 175.800 0.073 0.000 1.089 327 F CA -1.338 56.697 58.000 0.058 0.000 0.926 327 F CB 1.106 40.134 39.000 0.047 0.000 1.168 327 F HN -0.062 nan 8.300 nan 0.000 0.459 328 N N 0.229 119.048 118.700 0.199 0.000 2.495 328 N HA 0.115 4.853 4.740 -0.003 0.000 0.294 328 N C 0.194 175.802 175.510 0.165 0.000 1.276 328 N CA -0.409 52.749 53.050 0.181 0.000 0.973 328 N CB 0.131 38.693 38.487 0.125 0.000 1.143 328 N HN 0.514 nan 8.380 nan 0.000 0.589 329 D N -1.444 119.058 120.400 0.171 0.000 2.263 329 D HA -0.081 4.557 4.640 -0.003 0.000 0.208 329 D C 0.199 176.546 176.300 0.078 0.000 0.971 329 D CA 1.225 55.298 54.000 0.123 0.000 0.867 329 D CB -0.401 40.502 40.800 0.173 0.000 0.929 329 D HN 0.619 nan 8.370 nan 0.000 0.492 330 N N 0.054 118.803 118.700 0.082 0.000 2.251 330 N HA 0.232 4.970 4.740 -0.003 0.000 0.217 330 N C -0.137 175.411 175.510 0.064 0.000 1.124 330 N CA -0.081 53.004 53.050 0.058 0.000 0.843 330 N CB 0.527 39.044 38.487 0.049 0.000 1.024 330 N HN -0.026 nan 8.380 nan 0.000 0.501 331 L N 0.009 121.287 121.223 0.093 0.000 4.040 331 L HA -0.302 4.036 4.340 -0.003 0.000 0.410 331 L C -0.654 176.348 176.870 0.220 0.000 1.187 331 L CA 0.872 55.780 54.840 0.113 0.000 0.956 331 L CB -1.775 40.288 42.059 0.007 0.000 2.022 331 L HN 0.467 nan 8.230 nan 0.000 0.897 332 Q N 1.026 120.952 119.800 0.210 0.000 2.274 332 Q HA 0.452 4.790 4.340 -0.003 0.000 0.260 332 Q C -2.069 173.961 176.000 0.050 0.000 0.974 332 Q CA -1.905 53.983 55.803 0.143 0.000 0.876 332 Q CB 1.667 30.427 28.738 0.038 0.000 1.297 332 Q HN -0.001 nan 8.270 nan 0.000 0.446 333 P HA 0.016 nan 4.420 nan 0.000 0.271 333 P C -0.948 176.145 177.300 -0.345 0.000 1.216 333 P CA 0.146 62.837 63.100 -0.682 0.000 0.771 333 P CB 0.953 32.087 31.700 -0.943 0.000 0.864 334 K N 3.902 124.123 120.400 -0.300 0.000 2.177 334 K HA 0.321 4.639 4.320 -0.003 0.000 0.238 334 K C -1.575 174.968 176.600 -0.094 0.000 1.015 334 K CA -1.920 54.282 56.287 -0.140 0.000 0.922 334 K CB -0.071 32.376 32.500 -0.089 0.000 1.127 334 K HN 0.124 nan 8.250 nan 0.000 0.469 335 P HA -0.245 nan 4.420 nan 0.000 0.216 335 P C 0.787 178.074 177.300 -0.023 0.000 1.150 335 P CA 1.496 64.580 63.100 -0.026 0.000 0.843 335 P CB 0.057 31.747 31.700 -0.017 0.000 0.787 336 A N -0.982 121.814 122.820 -0.040 0.000 1.903 336 A HA -0.298 4.020 4.320 -0.003 0.000 0.219 336 A C 2.282 179.719 177.584 -0.245 0.000 1.191 336 A CA 2.084 54.042 52.037 -0.131 0.000 0.638 336 A CB -2.053 16.802 19.000 -0.243 0.000 0.823 336 A HN 0.206 nan 8.150 nan 0.000 0.451 337 Y N 0.123 120.216 120.300 -0.346 0.000 2.128 337 Y HA -0.283 4.264 4.550 -0.004 0.000 0.284 337 Y C 2.561 178.336 175.900 -0.210 0.000 1.154 337 Y CA 2.613 60.508 58.100 -0.341 0.000 1.149 337 Y CB -0.385 37.805 38.460 -0.450 0.000 0.976 337 Y HN 0.416 nan 8.280 nan 0.000 0.505 338 Q N 0.157 119.984 119.800 0.045 0.000 2.230 338 Q HA 0.004 4.342 4.340 -0.003 0.000 0.202 338 Q C 2.345 178.315 176.000 -0.051 0.000 0.963 338 Q CA 1.465 57.275 55.803 0.012 0.000 0.866 338 Q CB -0.776 27.990 28.738 0.048 0.000 0.931 338 Q HN 0.550 nan 8.270 nan 0.000 0.452 339 G N -0.576 108.198 108.800 -0.044 0.000 2.418 339 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.217 339 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.217 339 G C 1.377 176.258 174.900 -0.033 0.000 1.158 339 G CA 1.042 46.139 45.100 -0.006 0.000 0.771 339 G HN 0.306 nan 8.290 nan 0.000 0.545 340 V N 0.522 120.365 119.914 -0.118 0.000 2.307 340 V HA -0.165 3.953 4.120 -0.003 0.000 0.245 340 V C 3.017 179.010 176.094 -0.168 0.000 1.045 340 V CA 1.422 63.639 62.300 -0.138 0.000 1.024 340 V CB -0.482 31.195 31.823 -0.243 0.000 0.651 340 V HN 0.241 nan 8.190 nan 0.000 0.449 341 V N 0.093 119.856 119.914 -0.252 0.000 2.287 341 V HA -0.322 3.796 4.120 -0.003 0.000 0.248 341 V C 2.455 178.495 176.094 -0.090 0.000 1.053 341 V CA 2.358 64.542 62.300 -0.193 0.000 1.027 341 V CB -0.710 31.017 31.823 -0.160 0.000 0.646 341 V HN 0.622 nan 8.190 nan 0.000 0.447 342 E N 0.117 120.282 120.200 -0.058 0.000 2.077 342 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 342 E C 2.322 178.916 176.600 -0.009 0.000 0.989 342 E CA 1.327 57.713 56.400 -0.023 0.000 0.800 342 E CB -0.374 29.320 29.700 -0.009 0.000 0.746 342 E HN 0.609 nan 8.360 nan 0.000 0.452 343 A N 1.050 123.870 122.820 -0.001 0.000 1.902 343 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 343 A C 2.118 179.724 177.584 0.036 0.000 1.181 343 A CA 1.118 53.172 52.037 0.028 0.000 0.623 343 A CB -0.498 18.532 19.000 0.050 0.000 0.818 343 A HN 0.143 nan 8.150 nan 0.000 0.443 344 L N -0.865 120.363 121.223 0.008 0.000 2.492 344 L HA 0.055 4.393 4.340 -0.003 0.000 0.223 344 L C 2.082 178.942 176.870 -0.018 0.000 1.132 344 L CA 0.603 55.444 54.840 0.002 0.000 0.850 344 L CB 0.028 42.055 42.059 -0.053 0.000 0.966 344 L HN 0.231 nan 8.230 nan 0.000 0.454 345 S N -0.579 115.108 115.700 -0.021 0.000 2.524 345 S HA 0.278 4.747 4.470 -0.003 0.000 0.216 345 S C 1.055 175.651 174.600 -0.006 0.000 0.987 345 S CA 0.504 58.692 58.200 -0.021 0.000 0.909 345 S CB 0.167 63.352 63.200 -0.025 0.000 0.781 345 S HN 0.604 nan 8.310 nan 0.000 0.521 346 G N 0.000 108.803 108.800 0.005 0.000 5.446 346 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 346 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 346 G CA 0.000 45.105 45.100 0.009 0.000 0.502 346 G HN 0.000 nan 8.290 nan 0.000 0.925