REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1clx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLASLADFPI GVAVAASGGN ADIFTSSARQ NIVRAEFNQI TAENIMKMSY DATA SEQUENCE MYSGSNFSFT NSDRLVSWAA QNGQTVHGHA LVWHPSYQLP NWASDSNANF DATA SEQUENCE RQDFARHIDT VAAHFAGQVK SWDVVNEALF DSADDPDGRG SANGYRQSVF DATA SEQUENCE YRQFGGPEYI DEAFRRARAA DPTAELYYND FNTEENGAKT TALVNLVQRL DATA SEQUENCE LNNGVPIDGV GFQMHVMNDY PSIANIRQAM QKIVALSPTL KIKITELDVR DATA SEQUENCE LNNPYDGNSS NDYTNRNDcA VScAGLDRQK ARYKEIVQAY LEVVPPGRRG DATA SEQUENCE GITVWGIADP DSWLYTHQNL PDWPLLFNDN LQPKPAYQGV VEALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.859 174.900 -0.069 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 L N 0.719 121.864 121.223 -0.129 0.000 1.991 2 L HA -0.189 4.151 4.340 -0.000 0.000 0.221 2 L C 3.447 180.212 176.870 -0.176 0.000 1.079 2 L CA 2.456 57.169 54.840 -0.210 0.000 0.778 2 L CB -0.843 41.043 42.059 -0.290 0.000 0.893 2 L HN 0.691 nan 8.230 nan 0.000 0.437 3 A N -0.550 122.174 122.820 -0.160 0.000 1.958 3 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 3 A C 2.434 179.939 177.584 -0.131 0.000 1.178 3 A CA 2.392 54.355 52.037 -0.124 0.000 0.642 3 A CB -0.740 18.220 19.000 -0.068 0.000 0.816 3 A HN 0.468 nan 8.150 nan 0.000 0.453 4 S N -0.476 115.160 115.700 -0.106 0.000 2.474 4 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 4 S C 1.384 175.925 174.600 -0.100 0.000 0.997 4 S CA 0.943 59.090 58.200 -0.088 0.000 0.949 4 S CB -0.295 62.867 63.200 -0.063 0.000 0.766 4 S HN 0.539 nan 8.310 nan 0.000 0.517 5 L N 0.566 121.714 121.223 -0.125 0.000 2.591 5 L HA 0.302 4.642 4.340 -0.000 0.000 0.228 5 L C 0.716 177.486 176.870 -0.168 0.000 1.133 5 L CA -0.148 54.618 54.840 -0.123 0.000 0.880 5 L CB -0.312 41.675 42.059 -0.121 0.000 1.033 5 L HN 0.196 nan 8.230 nan 0.000 0.450 6 A N -0.205 122.460 122.820 -0.259 0.000 2.556 6 A HA 0.492 4.812 4.320 -0.000 0.000 0.294 6 A C -0.734 176.630 177.584 -0.366 0.000 1.091 6 A CA -0.533 51.221 52.037 -0.470 0.000 0.704 6 A CB 1.083 19.485 19.000 -0.996 0.000 1.300 6 A HN 0.155 nan 8.150 nan 0.000 0.406 7 D N -0.545 119.690 120.400 -0.276 0.000 2.388 7 D HA 0.307 4.947 4.640 -0.000 0.000 0.221 7 D C -0.198 176.121 176.300 0.033 0.000 1.133 7 D CA 0.053 54.011 54.000 -0.070 0.000 0.831 7 D CB -0.547 40.285 40.800 0.054 0.000 0.962 7 D HN 0.344 nan 8.370 nan 0.000 0.502 8 F N -2.231 117.755 119.950 0.060 0.000 2.640 8 F HA 0.775 5.302 4.527 0.000 0.000 0.324 8 F C -2.945 172.890 175.800 0.060 0.000 1.077 8 F CA -3.278 54.765 58.000 0.072 0.000 0.965 8 F CB 0.025 39.092 39.000 0.112 0.000 1.351 8 F HN -0.423 nan 8.300 nan 0.000 0.487 9 P HA 0.182 nan 4.420 nan 0.000 0.268 9 P C -0.693 176.691 177.300 0.140 0.000 1.204 9 P CA 0.083 63.261 63.100 0.131 0.000 0.768 9 P CB 0.482 32.253 31.700 0.118 0.000 0.842 10 I N 3.249 123.866 120.570 0.077 0.000 2.359 10 I HA 0.393 4.563 4.170 -0.000 0.000 0.284 10 I C 0.846 177.131 176.117 0.280 0.000 1.018 10 I CA -0.015 61.376 61.300 0.152 0.000 1.173 10 I CB 0.940 38.991 38.000 0.084 0.000 1.326 10 I HN 0.378 nan 8.210 nan 0.000 0.462 11 G N 4.623 113.513 108.800 0.149 0.000 2.489 11 G HA2 0.661 4.621 3.960 -0.000 0.000 0.327 11 G HA3 0.661 4.621 3.960 -0.000 0.000 0.327 11 G C -1.424 173.251 174.900 -0.376 0.000 1.189 11 G CA -0.575 44.501 45.100 -0.039 0.000 0.962 11 G HN 0.330 nan 8.290 nan 0.000 0.486 12 V N -0.260 119.303 119.914 -0.586 0.000 2.888 12 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 12 V C -0.022 175.780 176.094 -0.485 0.000 1.114 12 V CA -0.553 61.315 62.300 -0.720 0.000 0.940 12 V CB 1.854 32.874 31.823 -1.338 0.000 1.021 12 V HN 1.344 nan 8.190 nan 0.000 0.426 13 A N 5.204 127.710 122.820 -0.525 0.000 2.409 13 A HA 0.668 4.988 4.320 -0.000 0.000 0.262 13 A C -0.253 176.979 177.584 -0.586 0.000 1.113 13 A CA 0.176 51.775 52.037 -0.730 0.000 0.790 13 A CB 0.546 18.650 19.000 -1.492 0.000 1.046 13 A HN 1.763 nan 8.150 nan 0.000 0.496 14 V N 0.227 119.841 119.914 -0.500 0.000 2.628 14 V HA 0.883 5.003 4.120 -0.000 0.000 0.306 14 V C 0.308 176.159 176.094 -0.405 0.000 1.045 14 V CA -0.489 61.549 62.300 -0.435 0.000 0.905 14 V CB 1.041 32.597 31.823 -0.446 0.000 0.997 14 V HN 1.430 nan 8.190 nan 0.000 0.436 15 A N 3.071 125.678 122.820 -0.355 0.000 2.302 15 A HA 0.909 5.229 4.320 -0.000 0.000 0.285 15 A C 0.641 178.057 177.584 -0.280 0.000 1.105 15 A CA -0.082 51.793 52.037 -0.270 0.000 0.816 15 A CB 1.303 20.177 19.000 -0.210 0.000 1.067 15 A HN 2.463 nan 8.150 nan 0.000 0.489 16 A N 0.920 123.636 122.820 -0.173 0.000 2.639 16 A HA 0.511 4.831 4.320 -0.000 0.000 0.221 16 A C 0.215 177.831 177.584 0.053 0.000 0.879 16 A CA 0.221 52.204 52.037 -0.089 0.000 1.189 16 A CB -0.229 18.724 19.000 -0.078 0.000 1.231 16 A HN 0.777 nan 8.150 nan 0.000 0.457 17 S N 0.519 116.231 115.700 0.020 0.000 2.751 17 S HA 0.535 5.005 4.470 -0.000 0.000 0.247 17 S C 0.685 175.312 174.600 0.045 0.000 1.103 17 S CA 0.297 58.534 58.200 0.062 0.000 1.090 17 S CB 0.273 63.519 63.200 0.077 0.000 0.928 17 S HN 2.109 nan 8.310 nan 0.000 0.502 18 G N 0.898 109.721 108.800 0.038 0.000 2.782 18 G HA2 0.333 4.293 3.960 -0.000 0.000 0.228 18 G HA3 0.333 4.293 3.960 -0.000 0.000 0.228 18 G C 0.293 175.194 174.900 0.001 0.000 1.372 18 G CA -0.549 44.566 45.100 0.025 0.000 0.862 18 G HN 1.519 nan 8.290 nan 0.000 0.547 19 G N -1.110 107.690 108.800 -0.001 0.000 2.750 19 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.228 19 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.228 19 G C 0.886 175.769 174.900 -0.029 0.000 1.367 19 G CA 0.751 45.843 45.100 -0.013 0.000 0.871 19 G HN 1.676 nan 8.290 nan 0.000 0.560 20 N N 0.320 118.996 118.700 -0.040 0.000 2.309 20 N HA -0.019 4.721 4.740 -0.000 0.000 0.182 20 N C 2.341 177.805 175.510 -0.077 0.000 1.018 20 N CA 1.581 54.600 53.050 -0.052 0.000 0.876 20 N CB -0.133 38.321 38.487 -0.054 0.000 0.972 20 N HN 0.943 nan 8.380 nan 0.000 0.434 21 A N 0.663 123.429 122.820 -0.091 0.000 2.178 21 A HA -0.040 4.280 4.320 -0.000 0.000 0.211 21 A C 0.744 178.234 177.584 -0.157 0.000 1.157 21 A CA -0.162 51.799 52.037 -0.126 0.000 0.780 21 A CB -0.044 18.878 19.000 -0.130 0.000 0.828 21 A HN 0.064 nan 8.150 nan 0.000 0.476 22 D N 0.417 120.740 120.400 -0.128 0.000 2.570 22 D HA -0.052 4.588 4.640 -0.000 0.000 0.243 22 D C 0.922 177.085 176.300 -0.229 0.000 1.171 22 D CA 0.122 54.036 54.000 -0.144 0.000 0.879 22 D CB 0.388 41.161 40.800 -0.045 0.000 1.143 22 D HN 0.225 nan 8.370 nan 0.000 0.511 23 I N 4.746 125.060 120.570 -0.427 0.000 2.493 23 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 23 I C 1.486 177.227 176.117 -0.627 0.000 1.160 23 I CA 1.068 61.991 61.300 -0.629 0.000 1.445 23 I CB -0.102 37.342 38.000 -0.928 0.000 1.086 23 I HN 0.345 nan 8.210 nan 0.000 0.433 24 F N -0.387 119.369 119.950 -0.324 0.000 2.325 24 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 24 F C 2.474 178.204 175.800 -0.117 0.000 1.090 24 F CA 1.312 59.171 58.000 -0.234 0.000 1.392 24 F CB -1.084 37.822 39.000 -0.156 0.000 1.053 24 F HN -0.025 nan 8.300 nan 0.000 0.521 25 T N -2.358 112.224 114.554 0.047 0.000 3.000 25 T HA 0.031 4.381 4.350 -0.000 0.000 0.248 25 T C 0.894 175.589 174.700 -0.008 0.000 1.034 25 T CA 0.357 62.477 62.100 0.033 0.000 1.060 25 T CB -0.020 68.867 68.868 0.031 0.000 0.983 25 T HN -0.007 nan 8.240 nan 0.000 0.482 26 S N 1.980 117.646 115.700 -0.057 0.000 2.592 26 S HA 0.235 4.705 4.470 -0.000 0.000 0.305 26 S C 1.543 176.111 174.600 -0.053 0.000 1.118 26 S CA -0.309 57.852 58.200 -0.065 0.000 1.075 26 S CB 0.147 63.289 63.200 -0.096 0.000 1.107 26 S HN 0.439 nan 8.310 nan 0.000 0.503 27 S N 4.156 119.847 115.700 -0.015 0.000 2.453 27 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 27 S C 2.005 176.599 174.600 -0.009 0.000 1.005 27 S CA 0.598 58.805 58.200 0.012 0.000 0.949 27 S CB -0.378 62.841 63.200 0.031 0.000 0.774 27 S HN 0.796 nan 8.310 nan 0.000 0.510 28 A N 2.525 125.324 122.820 -0.035 0.000 1.902 28 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 28 A C 2.404 179.934 177.584 -0.090 0.000 1.181 28 A CA 1.369 53.370 52.037 -0.059 0.000 0.623 28 A CB -0.633 18.328 19.000 -0.065 0.000 0.818 28 A HN 0.564 nan 8.150 nan 0.000 0.443 29 R N -0.579 119.860 120.500 -0.102 0.000 2.081 29 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 29 R C 2.505 178.754 176.300 -0.084 0.000 1.131 29 R CA 1.667 57.688 56.100 -0.130 0.000 0.960 29 R CB -0.351 29.851 30.300 -0.162 0.000 0.856 29 R HN 0.689 nan 8.270 nan 0.000 0.436 30 Q N 0.142 119.920 119.800 -0.038 0.000 2.112 30 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 30 Q C 1.631 177.704 176.000 0.121 0.000 0.987 30 Q CA 1.343 57.212 55.803 0.110 0.000 0.858 30 Q CB -0.142 28.729 28.738 0.222 0.000 0.905 30 Q HN 0.384 nan 8.270 nan 0.000 0.420 31 N N 0.478 119.198 118.700 0.034 0.000 2.270 31 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 31 N C 1.802 177.292 175.510 -0.035 0.000 1.016 31 N CA 0.829 53.882 53.050 0.005 0.000 0.870 31 N CB -0.109 38.365 38.487 -0.021 0.000 0.979 31 N HN 0.234 nan 8.380 nan 0.000 0.431 32 I N 0.607 121.120 120.570 -0.094 0.000 2.142 32 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 32 I C 2.122 178.254 176.117 0.025 0.000 1.078 32 I CA 0.808 62.014 61.300 -0.157 0.000 1.343 32 I CB -0.297 37.461 38.000 -0.402 0.000 1.046 32 I HN -0.118 nan 8.210 nan 0.000 0.405 33 V N 0.565 120.566 119.914 0.146 0.000 2.332 33 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 33 V C 2.561 178.786 176.094 0.219 0.000 1.055 33 V CA 1.884 64.377 62.300 0.322 0.000 1.038 33 V CB -0.783 31.208 31.823 0.280 0.000 0.651 33 V HN 0.363 nan 8.190 nan 0.000 0.450 34 R N -0.390 120.190 120.500 0.133 0.000 2.115 34 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 34 R C 2.313 178.619 176.300 0.009 0.000 1.111 34 R CA 1.342 57.474 56.100 0.053 0.000 0.976 34 R CB -0.370 29.947 30.300 0.028 0.000 0.870 34 R HN 0.548 nan 8.270 nan 0.000 0.445 35 A N 0.485 123.298 122.820 -0.012 0.000 2.021 35 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 35 A C 1.526 179.059 177.584 -0.086 0.000 1.163 35 A CA 0.973 52.983 52.037 -0.046 0.000 0.676 35 A CB 0.199 19.167 19.000 -0.053 0.000 0.818 35 A HN 0.132 nan 8.150 nan 0.000 0.453 36 E N -2.097 118.002 120.200 -0.168 0.000 2.414 36 E HA 0.265 4.615 4.350 -0.000 0.000 0.208 36 E C -0.703 175.551 176.600 -0.578 0.000 0.820 36 E CA 0.190 56.340 56.400 -0.417 0.000 1.143 36 E CB 0.306 29.619 29.700 -0.645 0.000 1.150 36 E HN 0.477 nan 8.360 nan 0.000 0.540 37 F N 1.639 121.616 119.950 0.044 0.000 2.598 37 F HA 0.290 4.817 4.527 -0.000 0.000 0.327 37 F C 0.952 176.756 175.800 0.006 0.000 1.057 37 F CA -0.942 57.073 58.000 0.025 0.000 0.957 37 F CB 0.985 40.005 39.000 0.032 0.000 1.278 37 F HN -0.158 nan 8.300 nan 0.000 0.484 38 N N -0.404 118.432 118.700 0.228 0.000 2.142 38 N HA 0.132 4.872 4.740 -0.000 0.000 0.233 38 N C -0.878 174.686 175.510 0.089 0.000 1.335 38 N CA -0.257 52.858 53.050 0.109 0.000 0.837 38 N CB 0.621 39.136 38.487 0.047 0.000 1.238 38 N HN 0.699 nan 8.380 nan 0.000 0.501 39 Q N 0.616 120.480 119.800 0.107 0.000 2.377 39 Q HA 0.588 4.928 4.340 -0.000 0.000 0.279 39 Q C -1.710 174.290 176.000 -0.001 0.000 1.049 39 Q CA -1.013 54.817 55.803 0.046 0.000 0.825 39 Q CB 2.322 31.077 28.738 0.028 0.000 1.401 39 Q HN 0.351 nan 8.270 nan 0.000 0.404 40 I N -0.992 119.566 120.570 -0.019 0.000 2.569 40 I HA 0.689 4.859 4.170 -0.000 0.000 0.296 40 I C -0.924 175.136 176.117 -0.095 0.000 1.028 40 I CA -0.453 60.796 61.300 -0.085 0.000 1.082 40 I CB 2.530 40.496 38.000 -0.057 0.000 1.264 40 I HN 0.369 nan 8.210 nan 0.000 0.429 41 T N 4.488 118.953 114.554 -0.149 0.000 2.797 41 T HA 0.664 5.014 4.350 -0.000 0.000 0.279 41 T C 0.108 174.676 174.700 -0.220 0.000 0.991 41 T CA -0.491 61.537 62.100 -0.119 0.000 0.979 41 T CB 1.539 70.395 68.868 -0.020 0.000 0.943 41 T HN 0.863 nan 8.240 nan 0.000 0.444 42 A N 2.285 125.008 122.820 -0.161 0.000 2.484 42 A HA 0.170 4.490 4.320 -0.000 0.000 0.268 42 A C 1.481 178.965 177.584 -0.167 0.000 1.114 42 A CA -0.255 51.675 52.037 -0.178 0.000 0.780 42 A CB -0.208 18.715 19.000 -0.128 0.000 1.061 42 A HN 1.068 nan 8.150 nan 0.000 0.505 43 E N 2.383 122.380 120.200 -0.340 0.000 2.097 43 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 43 E C 0.939 177.527 176.600 -0.020 0.000 1.000 43 E CA 1.945 58.136 56.400 -0.349 0.000 0.804 43 E CB 0.064 29.458 29.700 -0.511 0.000 0.740 43 E HN 0.833 nan 8.360 nan 0.000 0.454 44 N N -0.785 117.857 118.700 -0.097 0.000 2.324 44 N HA 0.034 4.774 4.740 -0.000 0.000 0.235 44 N C 1.670 176.869 175.510 -0.519 0.000 1.162 44 N CA 0.498 53.453 53.050 -0.159 0.000 0.834 44 N CB 0.466 38.869 38.487 -0.140 0.000 1.354 44 N HN 0.217 nan 8.380 nan 0.000 0.471 45 I N -1.544 118.753 120.570 -0.455 0.000 3.564 45 I HA 0.215 4.385 4.170 -0.000 0.000 0.294 45 I C 1.214 177.200 176.117 -0.218 0.000 1.289 45 I CA 0.690 61.653 61.300 -0.562 0.000 1.325 45 I CB -0.133 37.759 38.000 -0.181 0.000 1.039 45 I HN -0.111 nan 8.210 nan 0.000 0.474 46 M N 0.462 119.993 119.600 -0.115 0.000 2.346 46 M HA 0.291 4.771 4.480 -0.000 0.000 0.280 46 M C 0.345 176.727 176.300 0.136 0.000 1.075 46 M CA -0.106 55.231 55.300 0.062 0.000 0.989 46 M CB 0.354 32.951 32.600 -0.005 0.000 1.447 46 M HN 0.085 nan 8.290 nan 0.000 0.511 47 K N 0.566 121.012 120.400 0.077 0.000 2.286 47 K HA 0.108 4.428 4.320 -0.000 0.000 0.256 47 K C 1.034 177.860 176.600 0.378 0.000 0.999 47 K CA 0.115 56.528 56.287 0.211 0.000 0.908 47 K CB 0.763 33.409 32.500 0.243 0.000 0.981 47 K HN 0.198 nan 8.250 nan 0.000 0.500 48 M N 0.680 120.471 119.600 0.317 0.000 2.086 48 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 48 M C 2.275 178.814 176.300 0.398 0.000 1.067 48 M CA 2.059 57.566 55.300 0.346 0.000 1.116 48 M CB -0.455 32.207 32.600 0.103 0.000 1.348 48 M HN 0.742 nan 8.290 nan 0.000 0.407 49 S N -0.191 115.641 115.700 0.221 0.000 2.419 49 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 49 S C 1.634 176.329 174.600 0.158 0.000 1.016 49 S CA 1.011 59.278 58.200 0.112 0.000 0.974 49 S CB -1.044 62.080 63.200 -0.126 0.000 0.786 49 S HN 0.470 nan 8.310 nan 0.000 0.492 50 Y N 1.449 121.857 120.300 0.180 0.000 2.574 50 Y HA 0.167 4.717 4.550 -0.000 0.000 0.294 50 Y C 2.254 178.221 175.900 0.111 0.000 1.142 50 Y CA 0.522 58.711 58.100 0.148 0.000 1.314 50 Y CB -0.547 38.006 38.460 0.155 0.000 0.991 50 Y HN 0.262 nan 8.280 nan 0.000 0.555 51 M N -1.192 118.556 119.600 0.247 0.000 2.618 51 M HA 0.034 4.514 4.480 -0.000 0.000 0.240 51 M C -0.902 175.092 176.300 -0.511 0.000 1.123 51 M CA 0.629 55.869 55.300 -0.099 0.000 1.060 51 M CB -0.950 31.679 32.600 0.049 0.000 1.535 51 M HN 0.090 nan 8.290 nan 0.000 0.507 52 Y N -0.938 119.295 120.300 -0.112 0.000 2.462 52 Y HA 0.395 4.945 4.550 -0.000 0.000 0.346 52 Y C 0.211 176.022 175.900 -0.148 0.000 0.976 52 Y CA -1.168 56.815 58.100 -0.196 0.000 1.044 52 Y CB 1.735 40.076 38.460 -0.198 0.000 1.230 52 Y HN -0.106 nan 8.280 nan 0.000 0.455 53 S N 2.053 117.759 115.700 0.010 0.000 2.520 53 S HA 0.548 5.018 4.470 -0.000 0.000 0.324 53 S C 0.792 175.397 174.600 0.008 0.000 1.069 53 S CA 0.165 58.367 58.200 0.002 0.000 1.121 53 S CB -0.062 63.129 63.200 -0.015 0.000 0.971 53 S HN 1.219 nan 8.310 nan 0.000 0.463 54 G N 4.835 113.629 108.800 -0.010 0.000 2.879 54 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.353 54 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.353 54 G C 1.082 175.968 174.900 -0.024 0.000 1.182 54 G CA 1.396 46.477 45.100 -0.031 0.000 0.957 54 G HN 1.753 nan 8.290 nan 0.000 0.587 55 S N 0.122 115.824 115.700 0.003 0.000 2.578 55 S HA 0.303 4.772 4.470 -0.000 0.000 0.228 55 S C 0.477 175.100 174.600 0.037 0.000 1.022 55 S CA 0.170 58.376 58.200 0.010 0.000 0.967 55 S CB 0.437 63.637 63.200 -0.000 0.000 0.914 55 S HN 0.610 nan 8.310 nan 0.000 0.515 56 N N 1.747 120.461 118.700 0.022 0.000 2.524 56 N HA 0.442 5.182 4.740 -0.000 0.000 0.283 56 N C -0.880 174.537 175.510 -0.156 0.000 1.142 56 N CA -0.298 52.745 53.050 -0.012 0.000 0.984 56 N CB 0.371 38.870 38.487 0.020 0.000 1.155 56 N HN 0.140 nan 8.380 nan 0.000 0.467 57 F N 0.459 120.319 119.950 -0.150 0.000 2.506 57 F HA 0.093 4.620 4.527 -0.000 0.000 0.351 57 F C 1.401 176.881 175.800 -0.533 0.000 1.136 57 F CA 0.394 58.074 58.000 -0.533 0.000 1.298 57 F CB 0.583 39.281 39.000 -0.505 0.000 1.145 57 F HN 0.201 nan 8.300 nan 0.000 0.593 58 S N 3.230 118.560 115.700 -0.617 0.000 2.750 58 S HA 0.461 4.931 4.470 -0.000 0.000 0.276 58 S C -0.528 173.766 174.600 -0.511 0.000 1.165 58 S CA -0.570 57.389 58.200 -0.401 0.000 1.047 58 S CB -0.016 63.084 63.200 -0.166 0.000 1.056 58 S HN 0.438 nan 8.310 nan 0.000 0.481 59 F N 2.339 122.248 119.950 -0.067 0.000 2.661 59 F HA 0.237 4.764 4.527 -0.000 0.000 0.306 59 F C 2.165 178.004 175.800 0.066 0.000 1.094 59 F CA -0.228 57.727 58.000 -0.074 0.000 1.254 59 F CB 0.151 38.832 39.000 -0.530 0.000 1.040 59 F HN 0.487 nan 8.300 nan 0.000 0.562 60 T N -0.020 114.639 114.554 0.175 0.000 2.684 60 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 60 T C 1.775 176.578 174.700 0.172 0.000 1.036 60 T CA 2.085 64.280 62.100 0.158 0.000 1.148 60 T CB -0.357 68.566 68.868 0.092 0.000 0.863 60 T HN 0.379 nan 8.240 nan 0.000 0.436 61 N N 0.714 119.517 118.700 0.171 0.000 2.216 61 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 61 N C 2.194 177.854 175.510 0.249 0.000 1.017 61 N CA 1.196 54.351 53.050 0.176 0.000 0.861 61 N CB -0.029 38.568 38.487 0.183 0.000 0.986 61 N HN 0.420 nan 8.380 nan 0.000 0.428 62 S N 0.473 116.364 115.700 0.318 0.000 2.395 62 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 62 S C 1.324 176.188 174.600 0.440 0.000 1.027 62 S CA 0.771 59.197 58.200 0.376 0.000 0.965 62 S CB -0.056 63.435 63.200 0.486 0.000 0.812 62 S HN 0.105 nan 8.310 nan 0.000 0.482 63 D N 1.820 122.497 120.400 0.462 0.000 2.144 63 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 63 D C 2.040 178.518 176.300 0.296 0.000 0.984 63 D CA 0.877 55.117 54.000 0.401 0.000 0.834 63 D CB -0.388 40.602 40.800 0.318 0.000 0.955 63 D HN 0.431 nan 8.370 nan 0.000 0.465 64 R N 0.138 120.788 120.500 0.251 0.000 2.112 64 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 64 R C 2.273 178.823 176.300 0.416 0.000 1.137 64 R CA 1.208 57.443 56.100 0.225 0.000 0.944 64 R CB -0.514 29.811 30.300 0.041 0.000 0.857 64 R HN 0.152 nan 8.270 nan 0.000 0.435 65 L N 0.397 121.901 121.223 0.468 0.000 2.056 65 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 65 L C 2.153 179.217 176.870 0.323 0.000 1.078 65 L CA 1.421 56.511 54.840 0.416 0.000 0.749 65 L CB -0.251 41.933 42.059 0.210 0.000 0.901 65 L HN 0.028 nan 8.230 nan 0.000 0.433 66 V N -1.196 118.877 119.914 0.264 0.000 2.427 66 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 66 V C 2.729 178.944 176.094 0.202 0.000 1.051 66 V CA 1.754 64.175 62.300 0.201 0.000 1.048 66 V CB -0.659 31.295 31.823 0.219 0.000 0.666 66 V HN 0.654 nan 8.190 nan 0.000 0.456 67 S N -1.427 114.412 115.700 0.230 0.000 2.387 67 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 67 S C 1.685 176.397 174.600 0.187 0.000 1.026 67 S CA 1.418 59.722 58.200 0.174 0.000 0.972 67 S CB -0.501 62.793 63.200 0.157 0.000 0.814 67 S HN 0.716 nan 8.310 nan 0.000 0.477 68 W N 2.043 123.429 121.300 0.142 0.000 2.338 68 W HA -0.103 4.557 4.660 -0.000 0.000 0.304 68 W C 2.424 178.976 176.519 0.056 0.000 1.212 68 W CA 1.823 59.248 57.345 0.133 0.000 1.264 68 W CB -0.610 28.995 29.460 0.242 0.000 1.142 68 W HN 0.393 nan 8.180 nan 0.000 0.512 69 A N 0.410 123.400 122.820 0.282 0.000 1.873 69 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 69 A C 2.055 179.587 177.584 -0.086 0.000 1.186 69 A CA 2.339 54.452 52.037 0.127 0.000 0.616 69 A CB -1.556 17.544 19.000 0.166 0.000 0.823 69 A HN 0.383 nan 8.150 nan 0.000 0.442 70 A N -0.670 122.130 122.820 -0.033 0.000 1.908 70 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 70 A C 2.069 179.581 177.584 -0.120 0.000 1.181 70 A CA 1.679 53.684 52.037 -0.053 0.000 0.627 70 A CB -0.518 18.477 19.000 -0.008 0.000 0.818 70 A HN 0.659 nan 8.150 nan 0.000 0.445 71 Q N -0.829 118.857 119.800 -0.190 0.000 2.432 71 Q HA 0.063 4.403 4.340 -0.000 0.000 0.205 71 Q C 0.310 176.105 176.000 -0.342 0.000 0.945 71 Q CA 0.423 56.089 55.803 -0.228 0.000 0.924 71 Q CB 0.107 28.721 28.738 -0.207 0.000 1.016 71 Q HN 0.635 nan 8.270 nan 0.000 0.503 72 N N -0.418 117.984 118.700 -0.496 0.000 2.235 72 N HA 0.101 4.841 4.740 -0.000 0.000 0.231 72 N C 0.166 175.489 175.510 -0.311 0.000 1.177 72 N CA 0.534 53.241 53.050 -0.573 0.000 0.874 72 N CB 1.721 39.449 38.487 -1.264 0.000 1.097 72 N HN 0.260 nan 8.380 nan 0.000 0.518 73 G N 1.431 110.114 108.800 -0.194 0.000 2.160 73 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 73 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 73 G C -0.288 174.581 174.900 -0.050 0.000 1.022 73 G CA -0.062 44.980 45.100 -0.098 0.000 0.741 73 G HN 0.210 nan 8.290 nan 0.000 0.508 74 Q N 0.623 120.395 119.800 -0.046 0.000 2.353 74 Q HA 0.594 4.934 4.340 -0.000 0.000 0.268 74 Q C 0.675 176.682 176.000 0.012 0.000 1.045 74 Q CA 0.111 55.923 55.803 0.016 0.000 0.811 74 Q CB 1.867 30.647 28.738 0.071 0.000 1.305 74 Q HN 0.607 nan 8.270 nan 0.000 0.447 75 T N -2.011 112.555 114.554 0.019 0.000 2.770 75 T HA 0.655 5.005 4.350 -0.000 0.000 0.281 75 T C 0.272 174.972 174.700 0.001 0.000 0.981 75 T CA -0.563 61.544 62.100 0.011 0.000 0.955 75 T CB 0.778 69.658 68.868 0.020 0.000 1.060 75 T HN 0.260 nan 8.240 nan 0.000 0.531 76 V N 1.161 121.055 119.914 -0.034 0.000 2.656 76 V HA 0.404 4.524 4.120 -0.000 0.000 0.307 76 V C -0.932 175.091 176.094 -0.118 0.000 1.051 76 V CA -0.970 61.280 62.300 -0.084 0.000 0.893 76 V CB 1.444 33.184 31.823 -0.138 0.000 0.999 76 V HN 1.079 nan 8.190 nan 0.000 0.426 77 H N 2.403 121.340 119.070 -0.222 0.000 2.519 77 H HA 0.641 5.197 4.556 -0.000 0.000 0.316 77 H C 0.349 175.459 175.328 -0.363 0.000 1.065 77 H CA 0.083 55.971 56.048 -0.266 0.000 1.264 77 H CB 1.400 31.055 29.762 -0.178 0.000 1.413 77 H HN 0.826 nan 8.280 nan 0.000 0.465 78 G N 3.290 111.434 108.800 -1.093 0.000 2.355 78 G HA2 0.264 4.224 3.960 -0.000 0.000 0.276 78 G HA3 0.264 4.224 3.960 -0.000 0.000 0.276 78 G C -1.106 173.477 174.900 -0.528 0.000 1.198 78 G CA -0.270 44.099 45.100 -1.217 0.000 0.876 78 G HN 0.808 nan 8.290 nan 0.000 0.478 79 H N 0.919 119.824 119.070 -0.276 0.000 2.991 79 H HA 0.642 5.198 4.556 -0.000 0.000 0.304 79 H C -0.520 174.843 175.328 0.058 0.000 1.040 79 H CA 0.001 55.999 56.048 -0.084 0.000 1.410 79 H CB 0.815 30.552 29.762 -0.041 0.000 1.529 79 H HN 0.752 nan 8.280 nan 0.000 0.509 80 A N 4.520 127.289 122.820 -0.085 0.000 2.589 80 A HA 0.311 4.631 4.320 -0.000 0.000 0.296 80 A C -0.019 177.654 177.584 0.148 0.000 1.062 80 A CA -0.710 51.337 52.037 0.017 0.000 0.686 80 A CB 0.801 19.630 19.000 -0.284 0.000 1.282 80 A HN 0.658 nan 8.150 nan 0.000 0.404 81 L N 0.347 121.619 121.223 0.081 0.000 2.056 81 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 81 L C 0.027 176.962 176.870 0.109 0.000 1.078 81 L CA 1.298 56.127 54.840 -0.017 0.000 0.749 81 L CB -0.144 41.731 42.059 -0.307 0.000 0.901 81 L HN 0.470 nan 8.230 nan 0.000 0.433 82 V N -1.529 118.416 119.914 0.052 0.000 2.567 82 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 82 V C -1.498 174.712 176.094 0.194 0.000 1.047 82 V CA -0.636 61.659 62.300 -0.008 0.000 0.880 82 V CB 2.127 33.892 31.823 -0.096 0.000 1.009 82 V HN 0.220 nan 8.190 nan 0.000 0.429 83 W N 5.141 126.441 121.300 0.001 0.000 3.363 83 W HA 0.498 5.158 4.660 -0.000 0.000 0.306 83 W C 0.691 177.356 176.519 0.242 0.000 1.253 83 W CA -0.825 56.592 57.345 0.120 0.000 1.195 83 W CB 1.360 30.798 29.460 -0.036 0.000 1.366 83 W HN 0.761 nan 8.180 nan 0.000 0.551 84 H N 0.472 119.461 119.070 -0.136 0.000 2.547 84 H HA 0.350 4.906 4.556 -0.000 0.000 0.272 84 H C -1.683 173.411 175.328 -0.390 0.000 0.971 84 H CA -0.073 55.938 56.048 -0.061 0.000 1.245 84 H CB -1.182 28.614 29.762 0.056 0.000 1.440 84 H HN 0.026 nan 8.280 nan 0.000 0.540 85 P HA 0.001 nan 4.420 nan 0.000 0.271 85 P C 1.156 178.111 177.300 -0.576 0.000 1.220 85 P CA 0.689 63.268 63.100 -0.868 0.000 0.768 85 P CB 1.235 32.249 31.700 -1.144 0.000 0.848 86 S N 3.036 118.580 115.700 -0.260 0.000 2.400 86 S HA -0.267 4.203 4.470 -0.000 0.000 0.232 86 S C 1.808 176.296 174.600 -0.187 0.000 1.025 86 S CA 1.409 59.496 58.200 -0.189 0.000 0.993 86 S CB -1.600 61.548 63.200 -0.086 0.000 0.808 86 S HN 0.583 nan 8.310 nan 0.000 0.478 87 Y N 2.913 123.122 120.300 -0.151 0.000 2.333 87 Y HA 0.081 4.631 4.550 -0.000 0.000 0.290 87 Y C 1.953 177.803 175.900 -0.083 0.000 1.144 87 Y CA 0.847 58.889 58.100 -0.098 0.000 1.228 87 Y CB -0.958 37.471 38.460 -0.052 0.000 0.985 87 Y HN 0.512 nan 8.280 nan 0.000 0.542 88 Q N 0.704 120.030 119.800 -0.791 0.000 2.198 88 Q HA 0.326 4.666 4.340 -0.000 0.000 0.209 88 Q C -0.509 175.306 176.000 -0.309 0.000 0.848 88 Q CA -0.019 55.512 55.803 -0.454 0.000 0.974 88 Q CB -0.237 28.240 28.738 -0.436 0.000 1.115 88 Q HN 0.489 nan 8.270 nan 0.000 0.494 89 L N 2.871 123.889 121.223 -0.341 0.000 2.367 89 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 89 L C -2.002 174.604 176.870 -0.439 0.000 1.129 89 L CA -2.124 52.499 54.840 -0.362 0.000 0.839 89 L CB 0.593 42.436 42.059 -0.359 0.000 1.133 89 L HN 0.095 nan 8.230 nan 0.000 0.453 90 P HA 0.033 nan 4.420 nan 0.000 0.269 90 P C -0.022 176.799 177.300 -0.799 0.000 1.217 90 P CA -0.228 62.361 63.100 -0.851 0.000 0.783 90 P CB 0.504 31.363 31.700 -1.403 0.000 0.898 91 N N 0.577 118.920 118.700 -0.596 0.000 2.364 91 N HA -0.111 4.628 4.740 -0.000 0.000 0.183 91 N C 1.448 176.797 175.510 -0.267 0.000 1.022 91 N CA 0.808 53.646 53.050 -0.353 0.000 0.883 91 N CB -0.423 37.927 38.487 -0.228 0.000 0.965 91 N HN 0.671 nan 8.380 nan 0.000 0.438 92 W N 0.251 121.401 121.300 -0.250 0.000 2.595 92 W HA 0.264 4.924 4.660 -0.000 0.000 0.257 92 W C 0.077 176.559 176.519 -0.062 0.000 1.267 92 W CA -0.035 57.214 57.345 -0.160 0.000 1.300 92 W CB -0.371 28.971 29.460 -0.197 0.000 1.120 92 W HN -0.083 nan 8.180 nan 0.000 0.618 93 A N 2.150 124.660 122.820 -0.517 0.000 3.078 93 A HA 0.403 4.723 4.320 -0.000 0.000 0.279 93 A C -0.184 177.380 177.584 -0.035 0.000 1.594 93 A CA 0.091 51.917 52.037 -0.352 0.000 1.301 93 A CB -0.470 17.962 19.000 -0.947 0.000 1.162 93 A HN 0.121 nan 8.150 nan 0.000 0.585 94 S N -0.209 115.599 115.700 0.180 0.000 2.570 94 S HA 0.358 4.828 4.470 -0.000 0.000 0.286 94 S C 0.181 174.778 174.600 -0.005 0.000 1.099 94 S CA -0.575 57.637 58.200 0.021 0.000 0.913 94 S CB 1.218 64.429 63.200 0.019 0.000 1.085 94 S HN 0.465 nan 8.310 nan 0.000 0.480 95 D N 2.024 122.364 120.400 -0.099 0.000 2.350 95 D HA -0.001 4.639 4.640 -0.000 0.000 0.216 95 D C 1.162 177.421 176.300 -0.069 0.000 0.968 95 D CA 0.921 54.840 54.000 -0.136 0.000 0.894 95 D CB 0.221 40.949 40.800 -0.121 0.000 0.909 95 D HN 0.432 nan 8.370 nan 0.000 0.520 96 S N 0.186 115.876 115.700 -0.018 0.000 2.486 96 S HA -0.054 4.416 4.470 -0.000 0.000 0.220 96 S C 0.853 175.476 174.600 0.039 0.000 1.011 96 S CA -0.388 57.812 58.200 -0.000 0.000 0.921 96 S CB 0.178 63.377 63.200 -0.001 0.000 0.785 96 S HN 0.164 nan 8.310 nan 0.000 0.517 97 N N 2.313 121.072 118.700 0.099 0.000 2.400 97 N HA 0.247 4.987 4.740 -0.000 0.000 0.267 97 N C 0.572 176.180 175.510 0.164 0.000 1.208 97 N CA 0.053 53.201 53.050 0.162 0.000 0.951 97 N CB 0.790 39.447 38.487 0.282 0.000 1.227 97 N HN 0.154 nan 8.380 nan 0.000 0.488 98 A N 3.700 126.575 122.820 0.092 0.000 2.168 98 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 98 A C 1.382 179.013 177.584 0.078 0.000 1.152 98 A CA 0.670 52.746 52.037 0.064 0.000 0.716 98 A CB -0.169 18.850 19.000 0.030 0.000 0.794 98 A HN 0.665 nan 8.150 nan 0.000 0.465 99 N N -1.204 117.555 118.700 0.099 0.000 2.279 99 N HA 0.148 4.888 4.740 -0.000 0.000 0.226 99 N C 0.612 176.180 175.510 0.097 0.000 1.126 99 N CA -0.322 52.769 53.050 0.069 0.000 0.846 99 N CB -0.511 37.995 38.487 0.033 0.000 1.050 99 N HN 0.432 nan 8.380 nan 0.000 0.502 100 F N 1.461 121.434 119.950 0.039 0.000 2.091 100 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 100 F C 2.067 177.926 175.800 0.098 0.000 1.103 100 F CA 1.723 59.798 58.000 0.125 0.000 1.228 100 F CB 0.232 39.304 39.000 0.119 0.000 0.984 100 F HN 0.030 nan 8.300 nan 0.000 0.477 101 R N -0.356 120.276 120.500 0.220 0.000 2.115 101 R HA -0.171 4.169 4.340 -0.000 0.000 0.230 101 R C 2.359 178.731 176.300 0.120 0.000 1.111 101 R CA 1.376 57.553 56.100 0.128 0.000 0.976 101 R CB -0.518 29.724 30.300 -0.098 0.000 0.870 101 R HN 0.472 nan 8.270 nan 0.000 0.445 102 Q N 0.537 120.347 119.800 0.018 0.000 2.079 102 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 102 Q C 0.958 176.872 176.000 -0.142 0.000 0.974 102 Q CA 1.520 57.309 55.803 -0.024 0.000 0.840 102 Q CB 0.193 28.916 28.738 -0.024 0.000 0.898 102 Q HN 0.253 nan 8.270 nan 0.000 0.430 103 D N -0.450 119.750 120.400 -0.335 0.000 2.194 103 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 103 D C 1.492 177.120 176.300 -1.120 0.000 0.964 103 D CA 0.468 54.008 54.000 -0.766 0.000 0.846 103 D CB -0.217 39.960 40.800 -1.039 0.000 0.962 103 D HN 0.225 nan 8.370 nan 0.000 0.490 104 F N 1.934 121.256 119.950 -1.046 0.000 2.102 104 F HA -0.175 4.352 4.527 0.000 0.000 0.298 104 F C 2.180 177.931 175.800 -0.081 0.000 1.105 104 F CA 1.716 59.432 58.000 -0.473 0.000 1.239 104 F CB -0.107 38.893 39.000 0.001 0.000 0.991 104 F HN -0.068 nan 8.300 nan 0.000 0.474 105 A N 0.558 123.441 122.820 0.105 0.000 1.933 105 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 105 A C 2.384 179.928 177.584 -0.066 0.000 1.175 105 A CA 1.655 53.709 52.037 0.028 0.000 0.628 105 A CB -0.877 18.192 19.000 0.116 0.000 0.814 105 A HN 0.488 nan 8.150 nan 0.000 0.444 106 R N -1.321 119.138 120.500 -0.068 0.000 2.092 106 R HA -0.177 4.163 4.340 -0.000 0.000 0.231 106 R C 2.212 178.536 176.300 0.041 0.000 1.119 106 R CA 1.489 57.578 56.100 -0.018 0.000 0.970 106 R CB -0.520 29.797 30.300 0.028 0.000 0.864 106 R HN 0.807 nan 8.270 nan 0.000 0.440 107 H N 0.743 119.820 119.070 0.013 0.000 2.267 107 H HA -0.142 4.414 4.556 -0.000 0.000 0.297 107 H C 1.986 177.299 175.328 -0.025 0.000 1.080 107 H CA 2.182 58.355 56.048 0.208 0.000 1.278 107 H CB 0.084 30.024 29.762 0.297 0.000 1.365 107 H HN 0.148 nan 8.280 nan 0.000 0.489 108 I N 1.157 121.617 120.570 -0.183 0.000 2.179 108 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 108 I C 2.121 178.064 176.117 -0.289 0.000 1.088 108 I CA 1.167 62.282 61.300 -0.308 0.000 1.357 108 I CB -1.056 36.755 38.000 -0.315 0.000 1.051 108 I HN 0.241 nan 8.210 nan 0.000 0.409 109 D N 0.948 121.222 120.400 -0.210 0.000 2.104 109 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 109 D C 2.217 178.375 176.300 -0.235 0.000 0.994 109 D CA 1.810 55.701 54.000 -0.181 0.000 0.830 109 D CB -0.346 40.377 40.800 -0.129 0.000 0.959 109 D HN 0.287 nan 8.370 nan 0.000 0.452 110 T N 0.380 114.742 114.554 -0.320 0.000 2.732 110 T HA -0.056 4.294 4.350 -0.000 0.000 0.261 110 T C 2.303 176.774 174.700 -0.382 0.000 1.040 110 T CA 0.880 62.708 62.100 -0.453 0.000 1.145 110 T CB -0.419 67.897 68.868 -0.921 0.000 0.866 110 T HN -0.044 nan 8.240 nan 0.000 0.427 111 V N 1.886 121.590 119.914 -0.349 0.000 2.343 111 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 111 V C 2.886 178.935 176.094 -0.075 0.000 1.051 111 V CA 1.714 63.928 62.300 -0.143 0.000 1.036 111 V CB -1.229 30.499 31.823 -0.157 0.000 0.654 111 V HN 0.530 nan 8.190 nan 0.000 0.451 112 A N -0.072 122.607 122.820 -0.235 0.000 1.897 112 A HA 0.041 4.361 4.320 -0.000 0.000 0.215 112 A C 2.427 179.999 177.584 -0.019 0.000 1.181 112 A CA 1.694 53.629 52.037 -0.170 0.000 0.620 112 A CB -0.713 18.097 19.000 -0.317 0.000 0.821 112 A HN 0.537 nan 8.150 nan 0.000 0.443 113 A N -0.990 121.764 122.820 -0.110 0.000 1.902 113 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 113 A C 2.138 179.617 177.584 -0.174 0.000 1.181 113 A CA 1.770 53.737 52.037 -0.118 0.000 0.623 113 A CB -1.029 17.885 19.000 -0.143 0.000 0.818 113 A HN 0.753 nan 8.150 nan 0.000 0.443 114 H N -1.514 117.311 119.070 -0.409 0.000 2.352 114 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 114 H C 0.970 175.931 175.328 -0.613 0.000 1.097 114 H CA 1.904 57.526 56.048 -0.711 0.000 1.311 114 H CB -0.157 28.727 29.762 -1.464 0.000 1.377 114 H HN 0.488 nan 8.280 nan 0.000 0.504 115 F N 0.478 120.364 119.950 -0.106 0.000 2.732 115 F HA 0.265 4.792 4.527 -0.000 0.000 0.303 115 F C 2.285 178.085 175.800 -0.002 0.000 1.110 115 F CA 0.304 58.289 58.000 -0.024 0.000 1.355 115 F CB -0.324 38.814 39.000 0.230 0.000 1.081 115 F HN 0.200 nan 8.300 nan 0.000 0.565 116 A N 0.833 123.697 122.820 0.074 0.000 1.887 116 A HA -0.286 4.034 4.320 -0.000 0.000 0.225 116 A C 2.250 179.878 177.584 0.074 0.000 1.464 116 A CA 2.251 54.327 52.037 0.066 0.000 0.717 116 A CB -1.411 17.595 19.000 0.010 0.000 0.848 116 A HN 0.433 nan 8.150 nan 0.000 0.477 117 G N -2.275 106.542 108.800 0.028 0.000 4.433 117 G HA2 0.473 4.433 3.960 -0.000 0.000 0.304 117 G HA3 0.473 4.433 3.960 -0.000 0.000 0.304 117 G C 0.491 175.416 174.900 0.041 0.000 1.254 117 G CA 0.355 45.481 45.100 0.042 0.000 0.999 117 G HN 0.576 nan 8.290 nan 0.000 0.576 118 Q N -0.623 119.218 119.800 0.068 0.000 2.245 118 Q HA 0.248 4.588 4.340 -0.000 0.000 0.236 118 Q C -0.047 175.974 176.000 0.036 0.000 0.842 118 Q CA 0.168 56.010 55.803 0.065 0.000 0.945 118 Q CB 2.178 30.984 28.738 0.112 0.000 1.122 118 Q HN 0.257 nan 8.270 nan 0.000 0.506 119 V N 1.397 121.321 119.914 0.017 0.000 2.540 119 V HA 0.154 4.274 4.120 -0.000 0.000 0.302 119 V C 0.605 176.642 176.094 -0.095 0.000 1.035 119 V CA -0.466 61.747 62.300 -0.145 0.000 0.873 119 V CB 1.993 33.582 31.823 -0.391 0.000 0.992 119 V HN 0.074 nan 8.190 nan 0.000 0.428 120 K N 2.399 122.748 120.400 -0.085 0.000 2.116 120 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 120 K C 0.538 177.181 176.600 0.071 0.000 1.052 120 K CA 1.224 57.523 56.287 0.020 0.000 0.952 120 K CB 0.335 32.862 32.500 0.045 0.000 0.729 120 K HN 0.836 nan 8.250 nan 0.000 0.446 121 S N -1.673 114.031 115.700 0.007 0.000 2.550 121 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 121 S C -1.666 172.839 174.600 -0.159 0.000 1.145 121 S CA -1.128 57.190 58.200 0.197 0.000 0.852 121 S CB 0.672 64.170 63.200 0.496 0.000 1.119 121 S HN 0.252 nan 8.310 nan 0.000 0.465 122 W N 0.665 122.016 121.300 0.086 0.000 2.736 122 W HA 0.451 5.111 4.660 0.000 0.000 0.335 122 W C -0.997 175.509 176.519 -0.021 0.000 1.059 122 W CA -0.389 56.865 57.345 -0.152 0.000 1.226 122 W CB 1.364 30.773 29.460 -0.085 0.000 1.416 122 W HN 0.567 nan 8.180 nan 0.000 0.505 123 D N 2.518 122.979 120.400 0.100 0.000 2.367 123 D HA 0.030 4.670 4.640 -0.000 0.000 0.255 123 D C 1.110 177.498 176.300 0.147 0.000 1.300 123 D CA 0.323 54.446 54.000 0.206 0.000 0.959 123 D CB 1.012 41.910 40.800 0.163 0.000 1.064 123 D HN 0.087 nan 8.370 nan 0.000 0.509 124 V N 2.264 122.205 119.914 0.045 0.000 2.283 124 V HA -0.108 4.012 4.120 -0.000 0.000 0.243 124 V C 1.060 177.055 176.094 -0.165 0.000 1.039 124 V CA 1.000 63.151 62.300 -0.248 0.000 1.016 124 V CB 0.121 31.451 31.823 -0.822 0.000 0.650 124 V HN 0.288 nan 8.190 nan 0.000 0.449 125 V N 0.591 120.487 119.914 -0.029 0.000 2.588 125 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 125 V C -0.881 175.253 176.094 0.068 0.000 1.042 125 V CA -0.765 61.623 62.300 0.147 0.000 0.877 125 V CB 1.850 33.887 31.823 0.357 0.000 0.996 125 V HN 0.447 nan 8.190 nan 0.000 0.425 126 N N 2.270 121.033 118.700 0.104 0.000 2.342 126 N HA 0.415 5.155 4.740 -0.000 0.000 0.293 126 N C -0.191 175.488 175.510 0.282 0.000 1.026 126 N CA -0.408 52.611 53.050 -0.052 0.000 0.857 126 N CB 1.277 39.562 38.487 -0.337 0.000 1.256 126 N HN 0.765 nan 8.380 nan 0.000 0.484 127 E N 0.967 121.295 120.200 0.213 0.000 2.416 127 E HA -0.240 4.110 4.350 -0.000 0.000 0.249 127 E C -0.033 176.883 176.600 0.528 0.000 1.124 127 E CA 0.583 57.270 56.400 0.479 0.000 0.732 127 E CB -1.630 28.579 29.700 0.848 0.000 1.286 127 E HN 0.595 nan 8.360 nan 0.000 0.394 128 A N -0.014 123.153 122.820 0.579 0.000 2.167 128 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 128 A C 0.971 178.802 177.584 0.412 0.000 1.151 128 A CA 0.338 52.735 52.037 0.600 0.000 0.735 128 A CB 0.244 19.657 19.000 0.689 0.000 0.802 128 A HN 0.271 nan 8.150 nan 0.000 0.467 129 L N -0.339 121.040 121.223 0.260 0.000 2.312 129 L HA 0.345 4.685 4.340 -0.000 0.000 0.281 129 L C 0.050 176.954 176.870 0.057 0.000 1.070 129 L CA -0.887 53.990 54.840 0.062 0.000 0.805 129 L CB 1.014 43.060 42.059 -0.021 0.000 1.174 129 L HN 0.397 nan 8.230 nan 0.000 0.434 130 F N 3.655 123.565 119.950 -0.068 0.000 2.608 130 F HA 0.016 4.543 4.527 0.000 0.000 0.380 130 F C 0.289 176.050 175.800 -0.064 0.000 1.083 130 F CA 0.234 58.202 58.000 -0.055 0.000 1.266 130 F CB 0.266 39.229 39.000 -0.062 0.000 1.076 130 F HN 0.414 nan 8.300 nan 0.000 0.574 131 D N 4.106 123.969 120.400 -0.895 0.000 2.593 131 D HA 0.138 4.778 4.640 -0.000 0.000 0.251 131 D C 0.472 176.222 176.300 -0.917 0.000 1.140 131 D CA -0.187 53.413 54.000 -0.667 0.000 0.855 131 D CB 2.038 42.648 40.800 -0.316 0.000 1.267 131 D HN 0.656 nan 8.370 nan 0.000 0.532 132 S N 2.241 117.563 115.700 -0.630 0.000 2.420 132 S HA -0.174 4.296 4.470 -0.000 0.000 0.237 132 S C 1.634 176.129 174.600 -0.175 0.000 1.023 132 S CA 1.031 59.044 58.200 -0.313 0.000 0.991 132 S CB 0.076 63.272 63.200 -0.008 0.000 0.792 132 S HN 0.534 nan 8.310 nan 0.000 0.488 133 A N 0.525 123.267 122.820 -0.132 0.000 2.267 133 A HA 0.334 4.654 4.320 -0.000 0.000 0.213 133 A C 0.657 178.247 177.584 0.009 0.000 1.192 133 A CA 0.320 52.333 52.037 -0.040 0.000 0.851 133 A CB 0.171 19.157 19.000 -0.022 0.000 0.881 133 A HN 0.375 nan 8.150 nan 0.000 0.494 134 D N -0.325 120.064 120.400 -0.019 0.000 2.586 134 D HA 0.274 4.914 4.640 -0.000 0.000 0.254 134 D C -1.632 174.666 176.300 -0.003 0.000 1.248 134 D CA -0.199 53.845 54.000 0.073 0.000 0.843 134 D CB 0.420 41.381 40.800 0.268 0.000 1.332 134 D HN -0.044 nan 8.370 nan 0.000 0.523 135 D N 2.928 123.320 120.400 -0.014 0.000 2.502 135 D HA 0.264 4.904 4.640 -0.000 0.000 0.301 135 D C -1.402 174.930 176.300 0.052 0.000 1.202 135 D CA -1.859 52.142 54.000 0.002 0.000 0.878 135 D CB 1.430 42.262 40.800 0.053 0.000 1.062 135 D HN 0.160 nan 8.370 nan 0.000 0.499 136 P HA -0.091 nan 4.420 nan 0.000 0.218 136 P C 0.735 178.063 177.300 0.047 0.000 1.149 136 P CA 0.710 63.851 63.100 0.068 0.000 0.817 136 P CB 0.595 32.355 31.700 0.101 0.000 0.785 137 D N -0.606 119.816 120.400 0.036 0.000 2.264 137 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 137 D C 1.654 177.966 176.300 0.021 0.000 0.966 137 D CA 1.645 55.654 54.000 0.015 0.000 0.864 137 D CB -0.183 40.615 40.800 -0.004 0.000 0.933 137 D HN 0.281 nan 8.370 nan 0.000 0.499 138 G N 1.110 109.938 108.800 0.046 0.000 2.199 138 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 138 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 138 G C 1.130 176.065 174.900 0.058 0.000 0.982 138 G CA 0.143 45.275 45.100 0.054 0.000 0.632 138 G HN 0.305 nan 8.290 nan 0.000 0.529 139 R N 1.007 121.535 120.500 0.048 0.000 2.297 139 R HA 0.387 4.727 4.340 -0.000 0.000 0.197 139 R C 1.659 177.944 176.300 -0.026 0.000 0.943 139 R CA 0.758 56.859 56.100 0.002 0.000 1.038 139 R CB -0.029 30.257 30.300 -0.022 0.000 0.957 139 R HN 1.504 nan 8.270 nan 0.000 0.484 140 G N 1.050 109.873 108.800 0.039 0.000 2.750 140 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.228 140 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.228 140 G C -0.470 174.130 174.900 -0.501 0.000 1.367 140 G CA -0.180 44.827 45.100 -0.155 0.000 0.871 140 G HN 0.239 nan 8.290 nan 0.000 0.560 141 S N -0.229 114.816 115.700 -1.091 0.000 2.505 141 S HA 0.602 5.072 4.470 -0.000 0.000 0.276 141 S C 0.643 174.996 174.600 -0.411 0.000 1.274 141 S CA 0.721 58.301 58.200 -1.033 0.000 1.053 141 S CB 0.469 62.916 63.200 -1.255 0.000 0.919 141 S HN 2.121 nan 8.310 nan 0.000 0.490 142 A N 5.297 127.971 122.820 -0.244 0.000 2.654 142 A HA 0.539 4.859 4.320 -0.000 0.000 0.345 142 A C 0.498 178.128 177.584 0.077 0.000 1.368 142 A CA -0.679 51.290 52.037 -0.113 0.000 0.895 142 A CB -0.781 18.075 19.000 -0.241 0.000 1.143 142 A HN 1.017 nan 8.150 nan 0.000 0.490 143 N N 0.591 119.310 118.700 0.033 0.000 2.747 143 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 143 N C 1.023 176.585 175.510 0.085 0.000 1.107 143 N CA 2.589 55.701 53.050 0.103 0.000 0.707 143 N CB -1.112 37.501 38.487 0.209 0.000 1.054 143 N HN 1.859 nan 8.380 nan 0.000 0.555 144 G N -3.116 105.671 108.800 -0.022 0.000 2.232 144 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.226 144 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.226 144 G C -0.084 174.710 174.900 -0.176 0.000 0.996 144 G CA 0.157 45.187 45.100 -0.117 0.000 0.626 144 G HN 0.389 nan 8.290 nan 0.000 0.509 145 Y N 1.233 121.562 120.300 0.048 0.000 2.310 145 Y HA 0.611 5.161 4.550 -0.000 0.000 0.326 145 Y C 1.073 176.976 175.900 0.005 0.000 1.151 145 Y CA -0.613 57.527 58.100 0.066 0.000 1.195 145 Y CB 0.735 39.276 38.460 0.134 0.000 1.210 145 Y HN 0.268 nan 8.280 nan 0.000 0.483 146 R N 2.400 123.047 120.500 0.244 0.000 2.442 146 R HA 0.065 4.405 4.340 -0.000 0.000 0.291 146 R C -0.676 175.610 176.300 -0.022 0.000 1.069 146 R CA -0.145 56.044 56.100 0.148 0.000 1.022 146 R CB 0.361 30.719 30.300 0.096 0.000 0.976 146 R HN 0.765 nan 8.270 nan 0.000 0.443 147 Q N 3.061 122.790 119.800 -0.118 0.000 3.247 147 Q HA 0.084 4.424 4.340 -0.000 0.000 0.326 147 Q C -0.042 175.942 176.000 -0.026 0.000 1.402 147 Q CA -0.333 55.362 55.803 -0.180 0.000 0.994 147 Q CB 0.670 29.288 28.738 -0.199 0.000 1.647 147 Q HN 0.682 nan 8.270 nan 0.000 0.523 148 S N -1.370 114.351 115.700 0.035 0.000 2.624 148 S HA 0.090 4.560 4.470 -0.000 0.000 0.263 148 S C 1.210 175.766 174.600 -0.073 0.000 1.287 148 S CA -0.705 57.502 58.200 0.012 0.000 0.990 148 S CB 1.376 64.663 63.200 0.146 0.000 0.950 148 S HN 0.308 nan 8.310 nan 0.000 0.561 149 V N 0.906 120.666 119.914 -0.257 0.000 2.469 149 V HA -0.124 3.996 4.120 -0.000 0.000 0.251 149 V C 1.715 177.491 176.094 -0.530 0.000 1.064 149 V CA 1.954 63.992 62.300 -0.438 0.000 1.066 149 V CB -1.172 30.322 31.823 -0.548 0.000 0.667 149 V HN 0.812 nan 8.190 nan 0.000 0.461 150 F N -0.985 118.872 119.950 -0.155 0.000 2.163 150 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 150 F C 2.222 177.760 175.800 -0.435 0.000 1.094 150 F CA 1.939 59.736 58.000 -0.339 0.000 1.290 150 F CB -1.189 37.287 39.000 -0.873 0.000 1.017 150 F HN 0.256 nan 8.300 nan 0.000 0.483 151 Y N 1.176 121.299 120.300 -0.295 0.000 2.145 151 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 151 Y C 2.553 178.462 175.900 0.015 0.000 1.145 151 Y CA 1.559 59.672 58.100 0.021 0.000 1.148 151 Y CB -0.307 38.237 38.460 0.141 0.000 0.981 151 Y HN -0.128 nan 8.280 nan 0.000 0.507 152 R N -0.472 120.116 120.500 0.146 0.000 2.062 152 R HA -0.165 4.175 4.340 -0.000 0.000 0.231 152 R C 2.206 178.440 176.300 -0.110 0.000 1.136 152 R CA 1.551 57.675 56.100 0.039 0.000 0.948 152 R CB -0.410 29.850 30.300 -0.066 0.000 0.845 152 R HN 0.400 nan 8.270 nan 0.000 0.430 153 Q N -0.414 119.221 119.800 -0.275 0.000 2.226 153 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 153 Q C 1.686 177.543 176.000 -0.239 0.000 0.975 153 Q CA 1.301 56.859 55.803 -0.408 0.000 0.866 153 Q CB 0.026 28.140 28.738 -1.039 0.000 0.915 153 Q HN 0.308 nan 8.270 nan 0.000 0.440 154 F N -0.600 119.229 119.950 -0.202 0.000 2.754 154 F HA 0.185 4.712 4.527 -0.000 0.000 0.297 154 F C 1.540 177.240 175.800 -0.167 0.000 1.122 154 F CA 0.772 58.694 58.000 -0.130 0.000 1.400 154 F CB 0.414 39.379 39.000 -0.058 0.000 1.117 154 F HN 0.195 nan 8.300 nan 0.000 0.587 155 G N 0.313 109.073 108.800 -0.066 0.000 2.143 155 G HA2 0.058 4.018 3.960 -0.000 0.000 0.248 155 G HA3 0.058 4.018 3.960 -0.000 0.000 0.248 155 G C 0.501 175.193 174.900 -0.347 0.000 0.991 155 G CA 0.077 45.097 45.100 -0.133 0.000 0.689 155 G HN 0.995 nan 8.290 nan 0.000 0.522 156 G N -1.924 106.422 108.800 -0.756 0.000 2.343 156 G HA2 0.592 4.552 3.960 -0.000 0.000 0.289 156 G HA3 0.592 4.552 3.960 -0.000 0.000 0.289 156 G C -2.496 171.927 174.900 -0.794 0.000 1.295 156 G CA 0.336 44.782 45.100 -1.089 0.000 0.869 156 G HN 0.303 nan 8.290 nan 0.000 0.522 157 P HA 0.186 nan 4.420 nan 0.000 0.249 157 P C 0.754 177.773 177.300 -0.469 0.000 1.229 157 P CA 0.600 63.352 63.100 -0.579 0.000 0.788 157 P CB 0.291 31.419 31.700 -0.954 0.000 1.072 158 E N -0.754 119.287 120.200 -0.264 0.000 2.418 158 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 158 E C 1.564 178.006 176.600 -0.262 0.000 1.026 158 E CA 0.667 56.972 56.400 -0.158 0.000 0.862 158 E CB -0.903 28.810 29.700 0.021 0.000 0.799 158 E HN 0.496 nan 8.360 nan 0.000 0.518 159 Y N -0.658 119.283 120.300 -0.599 0.000 2.333 159 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 159 Y C 1.664 177.390 175.900 -0.291 0.000 1.144 159 Y CA 0.718 58.146 58.100 -1.121 0.000 1.228 159 Y CB -0.472 37.076 38.460 -1.520 0.000 0.985 159 Y HN -0.033 nan 8.280 nan 0.000 0.542 160 I N 1.138 121.227 120.570 -0.802 0.000 2.133 160 I HA -0.268 3.902 4.170 -0.000 0.000 0.238 160 I C 1.868 178.023 176.117 0.062 0.000 1.074 160 I CA 1.795 62.903 61.300 -0.320 0.000 1.342 160 I CB -0.573 37.235 38.000 -0.320 0.000 1.053 160 I HN 0.150 nan 8.210 nan 0.000 0.404 161 D N 0.721 121.117 120.400 -0.006 0.000 2.149 161 D HA -0.279 4.361 4.640 -0.000 0.000 0.194 161 D C 1.977 178.367 176.300 0.149 0.000 1.001 161 D CA 1.617 55.662 54.000 0.075 0.000 0.849 161 D CB -0.294 40.512 40.800 0.010 0.000 0.939 161 D HN 0.457 nan 8.370 nan 0.000 0.449 162 E N 0.308 120.579 120.200 0.119 0.000 2.106 162 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 162 E C 1.924 178.657 176.600 0.222 0.000 0.984 162 E CA 1.181 57.701 56.400 0.200 0.000 0.806 162 E CB -0.126 29.739 29.700 0.276 0.000 0.750 162 E HN 0.217 nan 8.360 nan 0.000 0.458 163 A N 0.065 123.015 122.820 0.217 0.000 1.898 163 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 163 A C 1.945 179.479 177.584 -0.084 0.000 1.181 163 A CA 1.204 53.267 52.037 0.044 0.000 0.620 163 A CB -0.905 18.115 19.000 0.032 0.000 0.819 163 A HN 0.382 nan 8.150 nan 0.000 0.442 164 F N 0.056 120.027 119.950 0.034 0.000 2.095 164 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 164 F C 2.674 178.482 175.800 0.015 0.000 1.104 164 F CA 1.961 59.976 58.000 0.025 0.000 1.232 164 F CB -0.260 38.755 39.000 0.026 0.000 0.987 164 F HN 0.107 nan 8.300 nan 0.000 0.475 165 R N -0.426 120.192 120.500 0.197 0.000 2.073 165 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 165 R C 2.299 178.639 176.300 0.066 0.000 1.134 165 R CA 1.446 57.620 56.100 0.122 0.000 0.952 165 R CB -0.432 29.936 30.300 0.112 0.000 0.850 165 R HN 0.142 nan 8.270 nan 0.000 0.433 166 R N 0.550 121.077 120.500 0.044 0.000 2.066 166 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 166 R C 2.222 178.485 176.300 -0.063 0.000 1.131 166 R CA 1.585 57.681 56.100 -0.007 0.000 0.955 166 R CB -0.340 29.948 30.300 -0.021 0.000 0.851 166 R HN 0.241 nan 8.270 nan 0.000 0.432 167 A N 0.426 123.182 122.820 -0.107 0.000 1.902 167 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 167 A C 2.110 179.661 177.584 -0.055 0.000 1.181 167 A CA 1.708 53.649 52.037 -0.160 0.000 0.623 167 A CB -0.524 18.324 19.000 -0.252 0.000 0.818 167 A HN 0.343 nan 8.150 nan 0.000 0.443 168 R N -0.056 120.450 120.500 0.009 0.000 2.081 168 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 168 R C 2.153 178.470 176.300 0.029 0.000 1.131 168 R CA 1.795 57.924 56.100 0.048 0.000 0.960 168 R CB -0.561 29.789 30.300 0.084 0.000 0.856 168 R HN 0.372 nan 8.270 nan 0.000 0.436 169 A N 0.397 123.227 122.820 0.016 0.000 1.933 169 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 169 A C 2.368 179.946 177.584 -0.010 0.000 1.175 169 A CA 1.680 53.720 52.037 0.006 0.000 0.628 169 A CB -0.885 18.118 19.000 0.005 0.000 0.814 169 A HN 0.555 nan 8.150 nan 0.000 0.444 170 A N -1.452 121.349 122.820 -0.031 0.000 1.970 170 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 170 A C 0.894 178.464 177.584 -0.023 0.000 1.170 170 A CA 1.476 53.483 52.037 -0.049 0.000 0.645 170 A CB 0.000 18.942 19.000 -0.096 0.000 0.816 170 A HN 0.389 nan 8.150 nan 0.000 0.447 171 D N -1.961 118.443 120.400 0.006 0.000 2.330 171 D HA 0.352 4.992 4.640 -0.000 0.000 0.249 171 D C -2.585 173.753 176.300 0.063 0.000 1.306 171 D CA -1.692 52.337 54.000 0.049 0.000 0.956 171 D CB 1.322 42.188 40.800 0.112 0.000 1.261 171 D HN -0.085 nan 8.370 nan 0.000 0.544 172 P HA -0.002 nan 4.420 nan 0.000 0.234 172 P C 1.116 178.454 177.300 0.064 0.000 1.167 172 P CA 0.883 64.013 63.100 0.051 0.000 0.763 172 P CB 0.290 32.011 31.700 0.034 0.000 0.835 173 T N -4.580 110.019 114.554 0.074 0.000 3.037 173 T HA 0.328 4.678 4.350 -0.000 0.000 0.251 173 T C 0.993 175.759 174.700 0.110 0.000 1.079 173 T CA -0.138 62.010 62.100 0.079 0.000 1.067 173 T CB -0.443 68.465 68.868 0.067 0.000 0.948 173 T HN -0.008 nan 8.240 nan 0.000 0.496 174 A N 1.693 124.602 122.820 0.149 0.000 2.477 174 A HA 0.307 4.627 4.320 -0.000 0.000 0.246 174 A C 0.158 177.865 177.584 0.205 0.000 1.078 174 A CA -0.367 51.797 52.037 0.211 0.000 0.770 174 A CB -0.113 19.093 19.000 0.343 0.000 1.011 174 A HN 0.558 nan 8.150 nan 0.000 0.494 175 E N 1.614 121.950 120.200 0.226 0.000 2.166 175 E HA 0.253 4.603 4.350 -0.000 0.000 0.279 175 E C -0.946 175.823 176.600 0.282 0.000 1.095 175 E CA 0.115 56.648 56.400 0.222 0.000 0.888 175 E CB 0.378 30.272 29.700 0.322 0.000 1.041 175 E HN 0.530 nan 8.360 nan 0.000 0.414 176 L N 5.046 126.370 121.223 0.168 0.000 2.262 176 L HA 0.336 4.676 4.340 -0.000 0.000 0.288 176 L C -0.734 176.300 176.870 0.273 0.000 1.035 176 L CA -0.681 54.334 54.840 0.293 0.000 0.820 176 L CB 0.093 42.360 42.059 0.347 0.000 1.204 176 L HN 0.466 nan 8.230 nan 0.000 0.424 177 Y N 1.736 122.288 120.300 0.421 0.000 2.361 177 Y HA 0.287 4.837 4.550 -0.000 0.000 0.332 177 Y C -0.135 176.058 175.900 0.489 0.000 1.101 177 Y CA -0.480 57.862 58.100 0.402 0.000 1.137 177 Y CB 1.417 40.059 38.460 0.303 0.000 1.207 177 Y HN 0.354 nan 8.280 nan 0.000 0.463 178 Y N 3.581 124.202 120.300 0.534 0.000 2.327 178 Y HA 0.348 4.898 4.550 0.000 0.000 0.336 178 Y C -0.663 175.384 175.900 0.246 0.000 1.035 178 Y CA -0.663 57.676 58.100 0.398 0.000 1.165 178 Y CB 0.519 39.121 38.460 0.237 0.000 1.181 178 Y HN 0.725 nan 8.280 nan 0.000 0.494 179 N N 4.151 122.410 118.700 -0.735 0.000 2.238 179 N HA 0.433 5.173 4.740 -0.000 0.000 0.302 179 N C -2.085 173.085 175.510 -0.567 0.000 1.072 179 N CA -0.405 52.386 53.050 -0.432 0.000 0.792 179 N CB 1.492 39.873 38.487 -0.176 0.000 1.425 179 N HN 0.749 nan 8.380 nan 0.000 0.478 180 D N 0.301 120.530 120.400 -0.285 0.000 2.671 180 D HA 0.340 4.980 4.640 -0.000 0.000 0.273 180 D C -1.555 174.763 176.300 0.029 0.000 1.264 180 D CA -0.328 53.618 54.000 -0.091 0.000 0.788 180 D CB 0.990 41.753 40.800 -0.063 0.000 1.324 180 D HN 0.325 nan 8.370 nan 0.000 0.424 181 F N 0.203 120.166 119.950 0.021 0.000 2.556 181 F HA 0.568 5.095 4.527 0.000 0.000 0.327 181 F C 0.904 176.765 175.800 0.102 0.000 1.059 181 F CA -0.738 57.314 58.000 0.087 0.000 0.953 181 F CB 0.801 39.908 39.000 0.179 0.000 1.227 181 F HN 0.247 nan 8.300 nan 0.000 0.478 182 N N -0.693 118.108 118.700 0.168 0.000 2.863 182 N HA -0.219 4.521 4.740 -0.000 0.000 0.245 182 N C 0.941 176.470 175.510 0.032 0.000 1.001 182 N CA 1.653 54.757 53.050 0.089 0.000 0.901 182 N CB -1.662 36.817 38.487 -0.013 0.000 1.124 182 N HN 0.989 nan 8.380 nan 0.000 0.582 183 T N -1.819 112.756 114.554 0.036 0.000 3.118 183 T HA -0.041 4.309 4.350 -0.000 0.000 0.260 183 T C 1.409 176.275 174.700 0.277 0.000 1.139 183 T CA 1.013 63.163 62.100 0.083 0.000 1.085 183 T CB 0.133 68.970 68.868 -0.051 0.000 0.934 183 T HN 0.415 nan 8.240 nan 0.000 0.518 184 E N 1.947 122.321 120.200 0.291 0.000 2.481 184 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 184 E C 1.331 177.961 176.600 0.050 0.000 1.047 184 E CA 0.519 57.029 56.400 0.183 0.000 0.867 184 E CB -0.244 29.531 29.700 0.125 0.000 0.858 184 E HN 0.642 nan 8.360 nan 0.000 0.513 185 E N 0.827 121.057 120.200 0.051 0.000 2.347 185 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 185 E C 0.169 176.766 176.600 -0.005 0.000 1.008 185 E CA 0.442 56.835 56.400 -0.011 0.000 0.852 185 E CB -0.202 29.537 29.700 0.064 0.000 0.783 185 E HN 0.187 nan 8.360 nan 0.000 0.505 186 N N -0.586 118.132 118.700 0.031 0.000 2.776 186 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 186 N C -0.356 175.171 175.510 0.028 0.000 1.111 186 N CA 0.788 53.855 53.050 0.027 0.000 0.711 186 N CB -1.097 37.390 38.487 -0.000 0.000 1.065 186 N HN 0.283 nan 8.380 nan 0.000 0.556 187 G N -1.363 107.459 108.800 0.037 0.000 3.008 187 G HA2 0.682 4.642 3.960 -0.000 0.000 0.181 187 G HA3 0.682 4.642 3.960 -0.000 0.000 0.181 187 G C 1.087 176.004 174.900 0.029 0.000 1.309 187 G CA 0.132 45.255 45.100 0.039 0.000 1.009 187 G HN 0.450 nan 8.290 nan 0.000 0.584 188 A N -0.491 122.347 122.820 0.030 0.000 1.917 188 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 188 A C 2.157 179.746 177.584 0.009 0.000 1.182 188 A CA 2.355 54.406 52.037 0.023 0.000 0.633 188 A CB -0.507 18.517 19.000 0.039 0.000 0.819 188 A HN 0.528 nan 8.150 nan 0.000 0.448 189 K N -1.177 119.223 120.400 0.001 0.000 2.211 189 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 189 K C 1.907 178.490 176.600 -0.029 0.000 1.050 189 K CA 1.518 57.786 56.287 -0.033 0.000 0.945 189 K CB -0.169 32.288 32.500 -0.073 0.000 0.732 189 K HN 0.500 nan 8.250 nan 0.000 0.451 190 T N 0.088 114.645 114.554 0.005 0.000 2.777 190 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 190 T C 1.671 176.376 174.700 0.008 0.000 1.040 190 T CA 1.703 63.821 62.100 0.030 0.000 1.141 190 T CB -0.246 68.660 68.868 0.064 0.000 0.868 190 T HN 0.290 nan 8.240 nan 0.000 0.444 191 T N 2.044 116.598 114.554 0.000 0.000 2.788 191 T HA -0.019 4.331 4.350 -0.000 0.000 0.268 191 T C 2.382 177.058 174.700 -0.039 0.000 1.044 191 T CA 1.125 63.218 62.100 -0.011 0.000 1.139 191 T CB -0.473 68.392 68.868 -0.005 0.000 0.867 191 T HN 0.423 nan 8.240 nan 0.000 0.454 192 A N 1.136 123.918 122.820 -0.063 0.000 1.930 192 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 192 A C 2.215 179.703 177.584 -0.161 0.000 1.175 192 A CA 1.079 53.041 52.037 -0.125 0.000 0.627 192 A CB -0.715 18.196 19.000 -0.150 0.000 0.815 192 A HN 0.407 nan 8.150 nan 0.000 0.443 193 L N -0.064 121.089 121.223 -0.117 0.000 2.017 193 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 193 L C 2.380 179.186 176.870 -0.108 0.000 1.073 193 L CA 1.962 56.727 54.840 -0.125 0.000 0.745 193 L CB -0.520 41.496 42.059 -0.072 0.000 0.894 193 L HN 0.151 nan 8.230 nan 0.000 0.432 194 V N 0.202 120.082 119.914 -0.057 0.000 2.343 194 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 194 V C 2.179 178.239 176.094 -0.057 0.000 1.051 194 V CA 2.259 64.536 62.300 -0.039 0.000 1.036 194 V CB -1.000 30.817 31.823 -0.011 0.000 0.654 194 V HN 0.569 nan 8.190 nan 0.000 0.451 195 N N 0.146 118.809 118.700 -0.062 0.000 2.142 195 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 195 N C 1.889 177.362 175.510 -0.062 0.000 1.023 195 N CA 1.165 54.185 53.050 -0.050 0.000 0.852 195 N CB -0.223 38.242 38.487 -0.037 0.000 0.998 195 N HN 0.391 nan 8.380 nan 0.000 0.424 196 L N 0.937 122.087 121.223 -0.121 0.000 1.990 196 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 196 L C 1.954 178.731 176.870 -0.154 0.000 1.072 196 L CA 1.338 56.095 54.840 -0.139 0.000 0.755 196 L CB -0.235 41.637 42.059 -0.311 0.000 0.889 196 L HN 0.044 nan 8.230 nan 0.000 0.432 197 V N -0.616 119.195 119.914 -0.171 0.000 2.358 197 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 197 V C 2.427 178.454 176.094 -0.111 0.000 1.047 197 V CA 1.930 64.136 62.300 -0.157 0.000 1.035 197 V CB -0.531 31.220 31.823 -0.121 0.000 0.658 197 V HN 0.523 nan 8.190 nan 0.000 0.452 198 Q N -0.366 119.389 119.800 -0.076 0.000 2.112 198 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 198 Q C 2.508 178.475 176.000 -0.055 0.000 0.987 198 Q CA 2.218 57.988 55.803 -0.055 0.000 0.858 198 Q CB -0.261 28.456 28.738 -0.036 0.000 0.905 198 Q HN 0.514 nan 8.270 nan 0.000 0.420 199 R N 0.249 120.719 120.500 -0.051 0.000 2.091 199 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 199 R C 2.130 178.389 176.300 -0.068 0.000 1.136 199 R CA 1.261 57.337 56.100 -0.041 0.000 0.959 199 R CB -0.207 30.087 30.300 -0.011 0.000 0.856 199 R HN 0.270 nan 8.270 nan 0.000 0.437 200 L N 0.510 121.667 121.223 -0.110 0.000 2.056 200 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 200 L C 2.449 179.244 176.870 -0.126 0.000 1.078 200 L CA 1.038 55.788 54.840 -0.150 0.000 0.749 200 L CB -0.358 41.545 42.059 -0.261 0.000 0.901 200 L HN 0.262 nan 8.230 nan 0.000 0.433 201 L N -0.375 120.780 121.223 -0.113 0.000 2.046 201 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 201 L C 2.325 179.161 176.870 -0.058 0.000 1.077 201 L CA 0.955 55.745 54.840 -0.084 0.000 0.747 201 L CB -0.653 41.364 42.059 -0.070 0.000 0.896 201 L HN 0.321 nan 8.230 nan 0.000 0.432 202 N N 0.417 119.087 118.700 -0.050 0.000 2.166 202 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 202 N C 1.371 176.863 175.510 -0.031 0.000 1.019 202 N CA 1.320 54.350 53.050 -0.034 0.000 0.856 202 N CB -0.463 38.008 38.487 -0.028 0.000 0.993 202 N HN 0.462 nan 8.380 nan 0.000 0.426 203 N N -0.428 118.249 118.700 -0.039 0.000 2.412 203 N HA 0.063 4.803 4.740 -0.000 0.000 0.184 203 N C 0.583 176.077 175.510 -0.026 0.000 1.101 203 N CA 0.330 53.362 53.050 -0.030 0.000 0.881 203 N CB 0.375 38.842 38.487 -0.034 0.000 0.969 203 N HN 0.219 nan 8.380 nan 0.000 0.459 204 G N 0.906 109.686 108.800 -0.034 0.000 2.147 204 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 204 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 204 G C 0.012 174.895 174.900 -0.029 0.000 1.005 204 G CA -0.158 44.925 45.100 -0.027 0.000 0.713 204 G HN 0.129 nan 8.290 nan 0.000 0.515 205 V N 2.220 122.101 119.914 -0.056 0.000 2.521 205 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 205 V C -0.874 175.173 176.094 -0.077 0.000 1.034 205 V CA -0.681 61.583 62.300 -0.060 0.000 1.045 205 V CB 1.191 32.942 31.823 -0.119 0.000 0.974 205 V HN 0.304 nan 8.190 nan 0.000 0.480 206 P HA 0.231 nan 4.420 nan 0.000 0.252 206 P C -0.424 176.901 177.300 0.041 0.000 1.727 206 P CA 0.141 63.258 63.100 0.028 0.000 1.134 206 P CB 0.364 32.120 31.700 0.094 0.000 1.876 207 I N 2.269 122.729 120.570 -0.184 0.000 2.331 207 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 207 I C 0.645 176.697 176.117 -0.108 0.000 0.998 207 I CA -0.443 60.705 61.300 -0.252 0.000 1.267 207 I CB 1.218 38.843 38.000 -0.625 0.000 1.386 207 I HN 0.025 nan 8.210 nan 0.000 0.476 208 D N 5.832 126.186 120.400 -0.076 0.000 2.305 208 D HA 0.208 4.848 4.640 -0.000 0.000 0.206 208 D C 0.582 176.709 176.300 -0.289 0.000 0.974 208 D CA 0.516 54.418 54.000 -0.164 0.000 0.871 208 D CB 0.768 41.480 40.800 -0.147 0.000 0.947 208 D HN 0.683 nan 8.370 nan 0.000 0.516 209 G N -0.378 108.170 108.800 -0.420 0.000 2.576 209 G HA2 0.431 4.391 3.960 -0.000 0.000 0.290 209 G HA3 0.431 4.391 3.960 -0.000 0.000 0.290 209 G C -1.728 173.193 174.900 0.035 0.000 1.442 209 G CA -0.509 44.391 45.100 -0.333 0.000 0.792 209 G HN -0.072 nan 8.290 nan 0.000 0.491 210 V N 0.166 120.258 119.914 0.297 0.000 2.459 210 V HA 0.749 4.869 4.120 -0.000 0.000 0.295 210 V C 0.815 177.141 176.094 0.386 0.000 1.029 210 V CA -0.128 62.369 62.300 0.328 0.000 0.874 210 V CB 1.622 33.547 31.823 0.170 0.000 0.985 210 V HN 1.138 nan 8.190 nan 0.000 0.438 211 G N 3.434 112.378 108.800 0.239 0.000 2.322 211 G HA2 0.584 4.544 3.960 -0.000 0.000 0.309 211 G HA3 0.584 4.544 3.960 -0.000 0.000 0.309 211 G C -1.045 173.792 174.900 -0.106 0.000 1.121 211 G CA -0.219 44.916 45.100 0.058 0.000 0.886 211 G HN 0.437 nan 8.290 nan 0.000 0.447 212 F N 1.536 121.478 119.950 -0.013 0.000 2.361 212 F HA 0.260 4.787 4.527 -0.000 0.000 0.364 212 F C 1.767 177.494 175.800 -0.121 0.000 1.120 212 F CA -0.487 57.496 58.000 -0.029 0.000 1.102 212 F CB 1.943 40.938 39.000 -0.008 0.000 1.183 212 F HN 0.578 nan 8.300 nan 0.000 0.476 213 Q N 3.167 122.952 119.800 -0.025 0.000 2.062 213 Q HA -0.223 4.117 4.340 -0.000 0.000 0.209 213 Q C 0.637 176.453 176.000 -0.306 0.000 0.996 213 Q CA 1.605 57.274 55.803 -0.223 0.000 0.859 213 Q CB -0.101 28.553 28.738 -0.140 0.000 0.920 213 Q HN 0.615 nan 8.270 nan 0.000 0.415 214 M N 0.236 119.783 119.600 -0.088 0.000 2.353 214 M HA -0.169 4.311 4.480 -0.000 0.000 0.202 214 M C -1.207 175.008 176.300 -0.141 0.000 0.434 214 M CA 0.644 55.902 55.300 -0.069 0.000 0.477 214 M CB -2.069 30.481 32.600 -0.083 0.000 1.592 214 M HN 0.321 nan 8.290 nan 0.000 0.895 215 H N 0.791 119.927 119.070 0.110 0.000 3.118 215 H HA 0.488 5.044 4.556 -0.000 0.000 0.266 215 H C 0.598 175.991 175.328 0.108 0.000 1.465 215 H CA 0.098 56.226 56.048 0.134 0.000 1.460 215 H CB -0.067 29.826 29.762 0.219 0.000 1.661 215 H HN 0.474 nan 8.280 nan 0.000 0.516 216 V N 0.654 120.647 119.914 0.132 0.000 3.177 216 V HA 0.607 4.727 4.120 -0.000 0.000 0.319 216 V C 0.318 176.462 176.094 0.083 0.000 1.125 216 V CA -1.151 61.210 62.300 0.101 0.000 1.029 216 V CB 2.411 34.243 31.823 0.016 0.000 1.119 216 V HN 0.354 nan 8.190 nan 0.000 0.452 217 M N 0.857 120.527 119.600 0.117 0.000 2.762 217 M HA 0.493 4.973 4.480 -0.000 0.000 0.306 217 M C 0.938 177.291 176.300 0.090 0.000 1.223 217 M CA -0.831 54.541 55.300 0.119 0.000 0.896 217 M CB 1.428 34.141 32.600 0.188 0.000 1.684 217 M HN 0.743 nan 8.290 nan 0.000 0.491 218 N N 0.587 119.346 118.700 0.098 0.000 2.166 218 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 218 N C 0.222 175.774 175.510 0.071 0.000 1.019 218 N CA 1.386 54.481 53.050 0.075 0.000 0.856 218 N CB 0.113 38.664 38.487 0.107 0.000 0.993 218 N HN 0.517 nan 8.380 nan 0.000 0.426 219 D N -2.201 118.264 120.400 0.108 0.000 2.500 219 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 219 D C -0.777 175.626 176.300 0.172 0.000 1.159 219 D CA -0.077 53.991 54.000 0.113 0.000 0.828 219 D CB 0.822 41.691 40.800 0.115 0.000 1.039 219 D HN 0.165 nan 8.370 nan 0.000 0.512 220 Y N 1.092 121.422 120.300 0.050 0.000 2.433 220 Y HA 0.370 4.920 4.550 -0.000 0.000 0.337 220 Y C -2.743 173.190 175.900 0.055 0.000 1.026 220 Y CA -1.996 56.139 58.100 0.058 0.000 1.037 220 Y CB 2.289 40.798 38.460 0.082 0.000 1.245 220 Y HN -0.239 nan 8.280 nan 0.000 0.443 221 P HA 0.205 nan 4.420 nan 0.000 0.276 221 P C -0.873 176.209 177.300 -0.363 0.000 1.261 221 P CA -0.415 62.125 63.100 -0.933 0.000 0.800 221 P CB 0.797 32.083 31.700 -0.690 0.000 1.066 222 S N 0.164 115.702 115.700 -0.271 0.000 2.579 222 S HA 0.075 4.545 4.470 -0.000 0.000 0.275 222 S C 1.289 175.825 174.600 -0.107 0.000 1.345 222 S CA -0.320 57.811 58.200 -0.115 0.000 1.031 222 S CB -0.344 62.817 63.200 -0.065 0.000 0.892 222 S HN 0.283 nan 8.310 nan 0.000 0.529 223 I N 1.092 121.621 120.570 -0.068 0.000 2.493 223 I HA 0.097 4.267 4.170 -0.000 0.000 0.254 223 I C 2.515 178.595 176.117 -0.062 0.000 1.160 223 I CA 1.136 62.397 61.300 -0.065 0.000 1.445 223 I CB -1.933 36.040 38.000 -0.046 0.000 1.086 223 I HN 0.754 nan 8.210 nan 0.000 0.433 224 A N 1.385 124.175 122.820 -0.050 0.000 1.940 224 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 224 A C 2.195 179.747 177.584 -0.052 0.000 1.176 224 A CA 2.049 54.060 52.037 -0.043 0.000 0.631 224 A CB -0.886 18.096 19.000 -0.029 0.000 0.814 224 A HN 0.517 nan 8.150 nan 0.000 0.446 225 N N -0.016 118.643 118.700 -0.068 0.000 2.106 225 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 225 N C 1.705 177.168 175.510 -0.078 0.000 1.029 225 N CA 1.477 54.483 53.050 -0.072 0.000 0.848 225 N CB -0.401 38.025 38.487 -0.101 0.000 1.007 225 N HN 0.566 nan 8.380 nan 0.000 0.423 226 I N 1.076 121.586 120.570 -0.100 0.000 2.163 226 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 226 I C 2.614 178.652 176.117 -0.132 0.000 1.085 226 I CA 0.934 62.165 61.300 -0.116 0.000 1.347 226 I CB -0.180 37.749 38.000 -0.117 0.000 1.044 226 I HN 0.095 nan 8.210 nan 0.000 0.408 227 R N 0.498 120.938 120.500 -0.101 0.000 2.097 227 R HA -0.251 4.089 4.340 -0.000 0.000 0.236 227 R C 2.386 178.635 176.300 -0.085 0.000 1.135 227 R CA 2.073 58.118 56.100 -0.092 0.000 0.934 227 R CB -0.392 29.870 30.300 -0.063 0.000 0.846 227 R HN 0.469 nan 8.270 nan 0.000 0.431 228 Q N -0.587 119.177 119.800 -0.060 0.000 2.061 228 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 228 Q C 2.160 178.144 176.000 -0.025 0.000 0.984 228 Q CA 1.801 57.581 55.803 -0.037 0.000 0.846 228 Q CB -0.222 28.503 28.738 -0.023 0.000 0.902 228 Q HN 0.403 nan 8.270 nan 0.000 0.421 229 A N 0.758 123.565 122.820 -0.023 0.000 1.903 229 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 229 A C 2.060 179.657 177.584 0.020 0.000 1.191 229 A CA 1.944 54.002 52.037 0.035 0.000 0.638 229 A CB -0.627 18.427 19.000 0.089 0.000 0.823 229 A HN 0.353 nan 8.150 nan 0.000 0.451 230 M N -1.458 118.039 119.600 -0.173 0.000 2.132 230 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 230 M C 2.513 178.775 176.300 -0.063 0.000 1.065 230 M CA 1.569 56.732 55.300 -0.228 0.000 1.122 230 M CB -0.363 32.021 32.600 -0.361 0.000 1.365 230 M HN 0.520 nan 8.290 nan 0.000 0.411 231 Q N 0.335 120.099 119.800 -0.059 0.000 2.061 231 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 231 Q C 1.965 177.964 176.000 -0.002 0.000 0.984 231 Q CA 1.646 57.428 55.803 -0.035 0.000 0.846 231 Q CB -0.108 28.609 28.738 -0.036 0.000 0.902 231 Q HN 0.472 nan 8.270 nan 0.000 0.421 232 K N -0.013 120.398 120.400 0.017 0.000 2.103 232 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 232 K C 1.978 178.608 176.600 0.051 0.000 1.048 232 K CA 1.029 57.336 56.287 0.033 0.000 0.930 232 K CB -0.005 32.521 32.500 0.044 0.000 0.716 232 K HN 0.197 nan 8.250 nan 0.000 0.444 233 I N 0.419 121.046 120.570 0.095 0.000 2.333 233 I HA -0.169 4.001 4.170 -0.000 0.000 0.246 233 I C 2.253 178.410 176.117 0.067 0.000 1.106 233 I CA 1.052 62.420 61.300 0.113 0.000 1.411 233 I CB -0.915 37.231 38.000 0.244 0.000 1.082 233 I HN -0.090 nan 8.210 nan 0.000 0.420 234 V N 1.673 121.615 119.914 0.047 0.000 2.568 234 V HA -0.226 3.894 4.120 -0.000 0.000 0.253 234 V C 2.719 178.813 176.094 0.000 0.000 1.072 234 V CA 1.673 63.979 62.300 0.011 0.000 1.084 234 V CB -0.984 30.824 31.823 -0.025 0.000 0.676 234 V HN 0.456 nan 8.190 nan 0.000 0.469 235 A N -0.718 122.103 122.820 0.003 0.000 2.119 235 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 235 A C 2.099 179.681 177.584 -0.003 0.000 1.153 235 A CA 0.986 53.021 52.037 -0.004 0.000 0.692 235 A CB -0.355 18.643 19.000 -0.003 0.000 0.799 235 A HN 0.530 nan 8.150 nan 0.000 0.458 236 L N -0.930 120.294 121.223 0.001 0.000 2.291 236 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 236 L C 1.122 177.984 176.870 -0.013 0.000 1.120 236 L CA 0.925 55.761 54.840 -0.007 0.000 0.799 236 L CB -0.068 41.987 42.059 -0.007 0.000 0.925 236 L HN 0.457 nan 8.230 nan 0.000 0.446 237 S N -1.629 114.064 115.700 -0.011 0.000 2.550 237 S HA 0.388 4.858 4.470 -0.000 0.000 0.270 237 S C -2.237 172.354 174.600 -0.014 0.000 1.145 237 S CA -1.004 57.187 58.200 -0.016 0.000 0.852 237 S CB 1.833 65.020 63.200 -0.021 0.000 1.119 237 S HN -0.183 nan 8.310 nan 0.000 0.465 238 P HA 0.101 nan 4.420 nan 0.000 0.237 238 P C 0.886 178.178 177.300 -0.013 0.000 1.178 238 P CA 0.958 64.050 63.100 -0.014 0.000 0.766 238 P CB -0.111 31.582 31.700 -0.012 0.000 0.876 239 T N -4.673 109.873 114.554 -0.013 0.000 2.980 239 T HA 0.157 4.507 4.350 -0.000 0.000 0.252 239 T C 0.547 175.240 174.700 -0.011 0.000 0.962 239 T CA -0.290 61.804 62.100 -0.011 0.000 0.932 239 T CB -0.728 68.134 68.868 -0.010 0.000 1.188 239 T HN -0.114 nan 8.240 nan 0.000 0.500 240 L N 2.857 124.072 121.223 -0.013 0.000 2.540 240 L HA 0.327 4.667 4.340 -0.000 0.000 0.276 240 L C 0.059 176.937 176.870 0.013 0.000 1.212 240 L CA 0.362 55.194 54.840 -0.013 0.000 0.893 240 L CB 0.048 42.102 42.059 -0.007 0.000 1.138 240 L HN 0.139 nan 8.230 nan 0.000 0.491 241 K N 5.062 125.474 120.400 0.020 0.000 2.098 241 K HA 0.536 4.856 4.320 -0.000 0.000 0.261 241 K C -0.850 175.877 176.600 0.212 0.000 0.987 241 K CA -0.610 55.734 56.287 0.095 0.000 0.916 241 K CB 1.105 33.681 32.500 0.126 0.000 1.039 241 K HN 0.441 nan 8.250 nan 0.000 0.455 242 I N 2.585 123.291 120.570 0.226 0.000 2.406 242 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 242 I C -0.437 175.908 176.117 0.380 0.000 0.999 242 I CA -0.552 60.941 61.300 0.323 0.000 1.124 242 I CB 1.365 39.495 38.000 0.217 0.000 1.289 242 I HN 0.552 nan 8.210 nan 0.000 0.441 243 K N 6.744 127.343 120.400 0.332 0.000 2.426 243 K HA 0.601 4.921 4.320 -0.000 0.000 0.254 243 K C -1.033 175.577 176.600 0.017 0.000 0.936 243 K CA -0.596 55.717 56.287 0.044 0.000 0.801 243 K CB 2.002 34.269 32.500 -0.388 0.000 1.139 243 K HN 0.507 nan 8.250 nan 0.000 0.424 244 I N 4.550 125.037 120.570 -0.137 0.000 2.337 244 I HA 0.039 4.209 4.170 -0.000 0.000 0.291 244 I C 1.305 177.305 176.117 -0.195 0.000 1.046 244 I CA -0.107 61.102 61.300 -0.151 0.000 1.324 244 I CB 1.414 39.252 38.000 -0.272 0.000 1.409 244 I HN 0.832 nan 8.210 nan 0.000 0.494 245 T N 0.933 115.368 114.554 -0.199 0.000 3.023 245 T HA 0.167 4.517 4.350 -0.000 0.000 0.249 245 T C 0.780 175.351 174.700 -0.215 0.000 1.050 245 T CA 0.180 62.123 62.100 -0.261 0.000 1.088 245 T CB 0.132 68.819 68.868 -0.301 0.000 0.946 245 T HN 0.607 nan 8.240 nan 0.000 0.480 246 E N 0.945 120.967 120.200 -0.297 0.000 3.843 246 E HA 0.314 4.664 4.350 -0.000 0.000 0.189 246 E C -1.166 175.249 176.600 -0.308 0.000 1.013 246 E CA -0.461 55.682 56.400 -0.428 0.000 1.395 246 E CB 0.732 29.756 29.700 -1.127 0.000 1.136 246 E HN 0.201 nan 8.360 nan 0.000 0.444 247 L N 2.893 124.082 121.223 -0.058 0.000 2.410 247 L HA 0.235 4.575 4.340 -0.000 0.000 0.273 247 L C -0.669 176.306 176.870 0.176 0.000 1.144 247 L CA 0.385 55.222 54.840 -0.006 0.000 0.863 247 L CB 0.104 42.196 42.059 0.054 0.000 1.140 247 L HN 0.135 nan 8.230 nan 0.000 0.463 248 D N 3.281 123.778 120.400 0.162 0.000 2.655 248 D HA 0.534 5.174 4.640 -0.000 0.000 0.229 248 D C -1.476 174.882 176.300 0.097 0.000 1.229 248 D CA -0.572 53.588 54.000 0.267 0.000 0.807 248 D CB 1.630 42.696 40.800 0.443 0.000 1.514 248 D HN 0.208 nan 8.370 nan 0.000 0.444 249 V N 0.816 120.775 119.914 0.075 0.000 2.498 249 V HA 0.397 4.517 4.120 -0.000 0.000 0.283 249 V C -0.140 176.006 176.094 0.086 0.000 1.015 249 V CA -0.834 61.450 62.300 -0.027 0.000 0.867 249 V CB 1.184 32.840 31.823 -0.279 0.000 1.025 249 V HN 0.449 nan 8.190 nan 0.000 0.441 250 R N 2.925 123.455 120.500 0.050 0.000 2.370 250 R HA 0.235 4.575 4.340 -0.000 0.000 0.309 250 R C 0.750 177.148 176.300 0.162 0.000 1.059 250 R CA -0.409 55.729 56.100 0.065 0.000 0.981 250 R CB 0.759 30.996 30.300 -0.104 0.000 0.972 250 R HN 0.534 nan 8.270 nan 0.000 0.437 251 L N 2.050 123.430 121.223 0.261 0.000 2.093 251 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 251 L C 0.639 177.698 176.870 0.315 0.000 1.085 251 L CA 1.586 56.611 54.840 0.309 0.000 0.755 251 L CB -0.395 41.905 42.059 0.402 0.000 0.904 251 L HN 0.520 nan 8.230 nan 0.000 0.435 252 N N 0.700 119.598 118.700 0.330 0.000 2.488 252 N HA 0.050 4.790 4.740 -0.000 0.000 0.274 252 N C -0.419 175.187 175.510 0.160 0.000 1.111 252 N CA -0.013 53.176 53.050 0.232 0.000 0.974 252 N CB 0.563 39.162 38.487 0.187 0.000 1.089 252 N HN 0.004 nan 8.380 nan 0.000 0.465 253 N N 2.998 121.733 118.700 0.057 0.000 2.558 253 N HA 0.307 5.047 4.740 -0.000 0.000 0.242 253 N C -2.300 173.106 175.510 -0.172 0.000 0.979 253 N CA -1.898 51.144 53.050 -0.013 0.000 0.931 253 N CB 1.373 39.886 38.487 0.043 0.000 1.122 253 N HN 0.255 nan 8.380 nan 0.000 0.508 254 P HA 0.162 nan 4.420 nan 0.000 0.257 254 P C -0.415 176.558 177.300 -0.545 0.000 1.325 254 P CA 0.298 63.091 63.100 -0.512 0.000 0.850 254 P CB -0.119 31.206 31.700 -0.627 0.000 1.324 255 Y N 0.011 120.290 120.300 -0.036 0.000 2.612 255 Y HA 0.149 4.699 4.550 0.000 0.000 0.250 255 Y C 1.049 176.895 175.900 -0.091 0.000 1.175 255 Y CA -0.800 57.258 58.100 -0.070 0.000 1.205 255 Y CB -0.190 38.204 38.460 -0.111 0.000 1.201 255 Y HN -0.009 nan 8.280 nan 0.000 0.532 256 D N -1.878 118.533 120.400 0.019 0.000 2.395 256 D HA 0.234 4.874 4.640 -0.000 0.000 0.213 256 D C 1.770 178.068 176.300 -0.003 0.000 1.110 256 D CA 0.432 54.432 54.000 0.000 0.000 0.835 256 D CB 0.134 40.933 40.800 -0.002 0.000 0.965 256 D HN 0.207 nan 8.370 nan 0.000 0.505 257 G N 0.667 109.464 108.800 -0.004 0.000 2.143 257 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 257 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 257 G C -0.081 174.809 174.900 -0.016 0.000 0.991 257 G CA 0.089 45.186 45.100 -0.005 0.000 0.689 257 G HN 0.601 nan 8.290 nan 0.000 0.522 258 N N -0.101 118.582 118.700 -0.029 0.000 2.581 258 N HA 0.437 5.177 4.740 -0.000 0.000 0.279 258 N C 1.049 176.526 175.510 -0.055 0.000 1.124 258 N CA 0.251 53.280 53.050 -0.036 0.000 0.833 258 N CB 1.167 39.636 38.487 -0.031 0.000 1.338 258 N HN 0.292 nan 8.380 nan 0.000 0.533 259 S N 0.706 116.372 115.700 -0.056 0.000 2.562 259 S HA 0.024 4.494 4.470 -0.000 0.000 0.221 259 S C 1.155 175.709 174.600 -0.076 0.000 0.975 259 S CA 0.275 58.433 58.200 -0.069 0.000 0.918 259 S CB 0.054 63.218 63.200 -0.060 0.000 0.772 259 S HN 0.318 nan 8.310 nan 0.000 0.531 260 S N 3.148 118.806 115.700 -0.070 0.000 2.496 260 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 260 S C 1.349 175.882 174.600 -0.113 0.000 0.996 260 S CA 0.701 58.855 58.200 -0.076 0.000 0.927 260 S CB -0.298 62.869 63.200 -0.056 0.000 0.774 260 S HN 0.899 nan 8.310 nan 0.000 0.524 261 N N 1.063 119.685 118.700 -0.130 0.000 2.251 261 N HA 0.079 4.819 4.740 -0.000 0.000 0.217 261 N C -1.138 174.195 175.510 -0.294 0.000 1.124 261 N CA -0.147 52.786 53.050 -0.195 0.000 0.843 261 N CB -0.125 38.287 38.487 -0.126 0.000 1.024 261 N HN 0.041 nan 8.380 nan 0.000 0.501 262 D N 0.561 120.817 120.400 -0.241 0.000 2.210 262 D HA 0.145 4.785 4.640 -0.000 0.000 0.249 262 D C -0.602 175.551 176.300 -0.245 0.000 1.062 262 D CA -0.130 53.749 54.000 -0.202 0.000 0.891 262 D CB 0.659 41.393 40.800 -0.109 0.000 1.186 262 D HN 0.109 nan 8.370 nan 0.000 0.432 263 Y N 0.489 120.831 120.300 0.071 0.000 2.425 263 Y HA 0.176 4.726 4.550 -0.000 0.000 0.347 263 Y C 1.713 177.680 175.900 0.112 0.000 0.976 263 Y CA -0.428 57.748 58.100 0.126 0.000 1.190 263 Y CB 1.076 39.694 38.460 0.263 0.000 1.136 263 Y HN 0.268 nan 8.280 nan 0.000 0.517 264 T N -1.812 112.859 114.554 0.194 0.000 3.054 264 T HA 0.143 4.493 4.350 -0.000 0.000 0.255 264 T C 0.268 175.015 174.700 0.078 0.000 1.035 264 T CA -0.237 61.909 62.100 0.077 0.000 0.941 264 T CB 0.097 68.976 68.868 0.017 0.000 1.026 264 T HN 0.433 nan 8.240 nan 0.000 0.533 265 N N 0.909 119.706 118.700 0.162 0.000 2.321 265 N HA 0.339 5.079 4.740 -0.000 0.000 0.299 265 N C 0.752 176.396 175.510 0.225 0.000 1.048 265 N CA -0.508 52.619 53.050 0.129 0.000 0.836 265 N CB 2.265 40.819 38.487 0.111 0.000 1.269 265 N HN 0.018 nan 8.380 nan 0.000 0.486 266 R N 2.646 123.226 120.500 0.134 0.000 2.139 266 R HA -0.039 4.301 4.340 -0.000 0.000 0.243 266 R C 0.915 177.429 176.300 0.356 0.000 1.145 266 R CA 1.747 57.962 56.100 0.193 0.000 0.976 266 R CB -0.044 30.277 30.300 0.035 0.000 0.866 266 R HN 0.563 nan 8.270 nan 0.000 0.449 267 N N 0.617 119.438 118.700 0.201 0.000 2.396 267 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 267 N C 0.729 176.266 175.510 0.045 0.000 1.028 267 N CA 1.115 54.239 53.050 0.123 0.000 0.893 267 N CB -0.208 38.322 38.487 0.072 0.000 0.967 267 N HN 0.282 nan 8.380 nan 0.000 0.440 268 D N 0.253 120.689 120.400 0.061 0.000 2.126 268 D HA -0.115 4.525 4.640 -0.000 0.000 0.190 268 D C 0.708 176.743 176.300 -0.443 0.000 1.001 268 D CA 1.040 54.985 54.000 -0.092 0.000 0.841 268 D CB -0.102 40.729 40.800 0.052 0.000 0.949 268 D HN 0.235 nan 8.370 nan 0.000 0.446 269 c N 0.221 118.275 118.600 -0.911 0.000 2.741 269 c HA 0.611 5.181 4.570 -0.000 0.000 0.267 269 c C 1.832 175.297 174.090 -1.042 0.000 1.549 269 c CA -0.721 54.835 56.329 -1.288 0.000 1.772 269 c CB -0.549 40.599 42.510 -2.271 0.000 2.962 269 c HN 0.280 nan 8.230 nan 0.000 0.514 270 A N 0.294 122.876 122.820 -0.397 0.000 2.014 270 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 270 A C 1.742 179.263 177.584 -0.106 0.000 1.163 270 A CA 2.021 54.003 52.037 -0.091 0.000 0.652 270 A CB 0.031 19.087 19.000 0.093 0.000 0.808 270 A HN 0.405 nan 8.150 nan 0.000 0.449 271 V N -2.702 117.121 119.914 -0.151 0.000 3.029 271 V HA 0.274 4.394 4.120 -0.000 0.000 0.230 271 V C 0.660 176.671 176.094 -0.138 0.000 1.254 271 V CA 0.909 63.145 62.300 -0.107 0.000 1.276 271 V CB 0.554 32.339 31.823 -0.063 0.000 1.080 271 V HN 0.314 nan 8.190 nan 0.000 0.495 272 S N -0.143 115.456 115.700 -0.167 0.000 2.614 272 S HA 0.649 5.119 4.470 -0.000 0.000 0.275 272 S C -1.028 173.455 174.600 -0.195 0.000 1.161 272 S CA -0.252 57.859 58.200 -0.149 0.000 0.969 272 S CB 1.119 64.266 63.200 -0.089 0.000 1.059 272 S HN 0.782 nan 8.310 nan 0.000 0.482 273 c N 2.283 120.755 118.600 -0.213 0.000 3.312 273 c HA 0.858 5.428 4.570 -0.000 0.000 0.332 273 c C 1.658 175.684 174.090 -0.107 0.000 1.340 273 c CA -0.068 56.146 56.329 -0.192 0.000 1.265 273 c CB 0.660 42.915 42.510 -0.425 0.000 1.563 273 c HN 1.015 nan 8.230 nan 0.000 0.471 274 A N 1.052 123.879 122.820 0.013 0.000 1.978 274 A HA 0.188 4.508 4.320 -0.000 0.000 0.220 274 A C 2.093 179.711 177.584 0.056 0.000 1.170 274 A CA 2.670 54.739 52.037 0.053 0.000 0.636 274 A CB -1.295 17.770 19.000 0.107 0.000 0.810 274 A HN 2.025 nan 8.150 nan 0.000 0.448 275 G N -0.394 108.450 108.800 0.072 0.000 2.422 275 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 275 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 275 G C 1.471 176.368 174.900 -0.005 0.000 1.140 275 G CA 0.865 46.024 45.100 0.099 0.000 0.775 275 G HN 0.447 nan 8.290 nan 0.000 0.545 276 L N 0.434 121.588 121.223 -0.114 0.000 2.201 276 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 276 L C 2.166 179.031 176.870 -0.009 0.000 1.105 276 L CA 0.786 55.581 54.840 -0.075 0.000 0.775 276 L CB -0.183 41.788 42.059 -0.147 0.000 0.913 276 L HN 0.106 nan 8.230 nan 0.000 0.440 277 D N -0.304 120.092 120.400 -0.008 0.000 2.162 277 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 277 D C 2.202 178.525 176.300 0.038 0.000 0.967 277 D CA 0.655 54.662 54.000 0.013 0.000 0.840 277 D CB 0.008 40.812 40.800 0.007 0.000 0.972 277 D HN 0.055 nan 8.370 nan 0.000 0.482 278 R N 1.469 121.999 120.500 0.050 0.000 2.148 278 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 278 R C 1.953 178.300 176.300 0.079 0.000 1.103 278 R CA 1.255 57.393 56.100 0.063 0.000 0.983 278 R CB -0.576 29.768 30.300 0.073 0.000 0.874 278 R HN 0.199 nan 8.270 nan 0.000 0.451 279 Q N 0.257 120.115 119.800 0.097 0.000 2.079 279 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 279 Q C 1.865 177.992 176.000 0.212 0.000 0.974 279 Q CA 1.882 57.778 55.803 0.155 0.000 0.840 279 Q CB -0.115 28.733 28.738 0.184 0.000 0.898 279 Q HN 0.358 nan 8.270 nan 0.000 0.430 280 K N -0.081 120.404 120.400 0.142 0.000 2.020 280 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 280 K C 1.929 178.594 176.600 0.110 0.000 1.050 280 K CA 1.588 57.942 56.287 0.113 0.000 0.929 280 K CB -0.329 32.203 32.500 0.052 0.000 0.714 280 K HN 0.265 nan 8.250 nan 0.000 0.443 281 A N 1.080 123.947 122.820 0.078 0.000 1.933 281 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 281 A C 2.102 179.722 177.584 0.061 0.000 1.175 281 A CA 1.760 53.833 52.037 0.060 0.000 0.628 281 A CB -0.532 18.494 19.000 0.043 0.000 0.814 281 A HN 0.379 nan 8.150 nan 0.000 0.444 282 R N -1.458 119.079 120.500 0.061 0.000 2.075 282 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 282 R C 1.767 178.062 176.300 -0.008 0.000 1.126 282 R CA 1.687 57.792 56.100 0.008 0.000 0.963 282 R CB -0.941 29.346 30.300 -0.022 0.000 0.858 282 R HN 0.536 nan 8.270 nan 0.000 0.435 283 Y N 0.794 121.104 120.300 0.017 0.000 2.181 283 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 283 Y C 2.314 178.211 175.900 -0.004 0.000 1.146 283 Y CA 2.119 60.223 58.100 0.006 0.000 1.164 283 Y CB -0.235 38.225 38.460 -0.000 0.000 0.982 283 Y HN 0.106 nan 8.280 nan 0.000 0.515 284 K N 0.771 121.267 120.400 0.160 0.000 2.009 284 K HA -0.278 4.042 4.320 -0.000 0.000 0.210 284 K C 2.035 178.671 176.600 0.060 0.000 1.049 284 K CA 2.134 58.471 56.287 0.084 0.000 0.929 284 K CB -0.236 32.298 32.500 0.056 0.000 0.714 284 K HN 0.586 nan 8.250 nan 0.000 0.440 285 E N 0.259 120.483 120.200 0.041 0.000 2.208 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 285 E C 1.978 178.585 176.600 0.012 0.000 0.988 285 E CA 0.932 57.344 56.400 0.020 0.000 0.828 285 E CB -0.210 29.495 29.700 0.008 0.000 0.763 285 E HN 0.400 nan 8.360 nan 0.000 0.478 286 I N 1.127 121.700 120.570 0.005 0.000 2.286 286 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 286 I C 2.275 178.412 176.117 0.035 0.000 1.104 286 I CA 0.574 61.868 61.300 -0.010 0.000 1.397 286 I CB 0.064 38.030 38.000 -0.055 0.000 1.072 286 I HN 0.039 nan 8.210 nan 0.000 0.417 287 V N 0.291 120.244 119.914 0.065 0.000 2.667 287 V HA -0.227 3.893 4.120 -0.000 0.000 0.252 287 V C 2.322 178.497 176.094 0.135 0.000 1.065 287 V CA 1.492 63.856 62.300 0.106 0.000 1.083 287 V CB -0.546 31.340 31.823 0.105 0.000 0.692 287 V HN 0.448 nan 8.190 nan 0.000 0.468 288 Q N -0.112 119.738 119.800 0.084 0.000 2.046 288 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 288 Q C 2.462 178.490 176.000 0.047 0.000 0.975 288 Q CA 1.728 57.568 55.803 0.062 0.000 0.836 288 Q CB -0.366 28.393 28.738 0.036 0.000 0.896 288 Q HN 0.658 nan 8.270 nan 0.000 0.428 289 A N 0.109 122.950 122.820 0.034 0.000 1.933 289 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 289 A C 1.866 179.457 177.584 0.011 0.000 1.175 289 A CA 1.326 53.365 52.037 0.002 0.000 0.628 289 A CB -0.833 18.154 19.000 -0.021 0.000 0.814 289 A HN 0.503 nan 8.150 nan 0.000 0.444 290 Y N 0.441 120.690 120.300 -0.085 0.000 2.097 290 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 290 Y C 2.032 177.869 175.900 -0.105 0.000 1.152 290 Y CA 2.018 60.050 58.100 -0.113 0.000 1.136 290 Y CB -0.350 38.048 38.460 -0.105 0.000 0.975 290 Y HN 0.218 nan 8.280 nan 0.000 0.498 291 L N -0.240 120.994 121.223 0.017 0.000 2.093 291 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 291 L C 2.359 179.160 176.870 -0.114 0.000 1.085 291 L CA 1.680 56.479 54.840 -0.068 0.000 0.755 291 L CB -0.515 41.589 42.059 0.074 0.000 0.904 291 L HN 0.303 nan 8.230 nan 0.000 0.435 292 E N -0.598 119.559 120.200 -0.072 0.000 2.072 292 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 292 E C 2.154 178.692 176.600 -0.102 0.000 0.985 292 E CA 1.163 57.522 56.400 -0.068 0.000 0.801 292 E CB 0.106 29.782 29.700 -0.040 0.000 0.750 292 E HN 0.261 nan 8.360 nan 0.000 0.452 293 V N 0.683 120.514 119.914 -0.138 0.000 3.174 293 V HA -0.013 4.107 4.120 -0.000 0.000 0.254 293 V C 0.568 176.544 176.094 -0.197 0.000 1.120 293 V CA 0.484 62.699 62.300 -0.143 0.000 1.114 293 V CB 0.913 32.659 31.823 -0.128 0.000 0.756 293 V HN -0.047 nan 8.190 nan 0.000 0.467 294 V N 2.999 122.721 119.914 -0.320 0.000 2.311 294 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 294 V C -2.409 173.499 176.094 -0.310 0.000 1.022 294 V CA -2.069 59.999 62.300 -0.386 0.000 0.830 294 V CB 0.934 32.325 31.823 -0.720 0.000 1.012 294 V HN 0.292 nan 8.190 nan 0.000 0.452 295 P HA 0.159 nan 4.420 nan 0.000 0.267 295 P C -2.611 174.614 177.300 -0.124 0.000 1.200 295 P CA -1.111 61.914 63.100 -0.126 0.000 0.772 295 P CB -0.279 31.372 31.700 -0.082 0.000 0.855 296 P HA 0.027 nan 4.420 nan 0.000 0.264 296 P C 1.043 178.334 177.300 -0.016 0.000 1.183 296 P CA 1.391 64.474 63.100 -0.028 0.000 0.763 296 P CB -0.013 31.691 31.700 0.006 0.000 0.807 297 G N 2.833 111.638 108.800 0.007 0.000 2.195 297 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 297 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 297 G C 0.784 175.690 174.900 0.009 0.000 0.984 297 G CA -0.171 44.941 45.100 0.020 0.000 0.633 297 G HN 0.561 nan 8.290 nan 0.000 0.525 298 R N -0.258 120.224 120.500 -0.029 0.000 2.596 298 R HA 0.245 4.585 4.340 -0.000 0.000 0.369 298 R C 0.424 176.692 176.300 -0.054 0.000 1.042 298 R CA -0.443 55.641 56.100 -0.027 0.000 1.120 298 R CB 0.589 30.858 30.300 -0.051 0.000 1.353 298 R HN 0.193 nan 8.270 nan 0.000 0.564 299 R N 0.032 120.478 120.500 -0.091 0.000 2.204 299 R HA 0.184 4.524 4.340 -0.000 0.000 0.341 299 R C 1.049 177.376 176.300 0.045 0.000 1.035 299 R CA -0.167 55.833 56.100 -0.166 0.000 0.887 299 R CB 1.238 31.220 30.300 -0.530 0.000 1.114 299 R HN 0.154 nan 8.270 nan 0.000 0.473 300 G N 1.574 110.476 108.800 0.170 0.000 2.712 300 G HA2 0.265 4.225 3.960 -0.000 0.000 0.212 300 G HA3 0.265 4.225 3.960 -0.000 0.000 0.212 300 G C 0.496 175.467 174.900 0.119 0.000 1.142 300 G CA 0.584 45.817 45.100 0.222 0.000 0.789 300 G HN 0.820 nan 8.290 nan 0.000 0.535 301 G N -0.977 107.895 108.800 0.120 0.000 2.335 301 G HA2 0.178 4.138 3.960 -0.000 0.000 0.592 301 G HA3 0.178 4.138 3.960 -0.000 0.000 0.592 301 G C -1.307 173.557 174.900 -0.059 0.000 1.442 301 G CA -0.959 44.244 45.100 0.171 0.000 0.976 301 G HN 0.315 nan 8.290 nan 0.000 0.652 302 I N 0.842 121.429 120.570 0.029 0.000 2.433 302 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 302 I C -0.022 176.083 176.117 -0.019 0.000 1.001 302 I CA -0.683 60.545 61.300 -0.119 0.000 1.119 302 I CB 2.488 40.424 38.000 -0.107 0.000 1.289 302 I HN 0.453 nan 8.210 nan 0.000 0.438 303 T N 5.173 119.693 114.554 -0.057 0.000 2.848 303 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 303 T C -0.371 174.351 174.700 0.036 0.000 0.995 303 T CA -0.424 61.659 62.100 -0.029 0.000 0.970 303 T CB 2.145 70.970 68.868 -0.072 0.000 0.976 303 T HN 0.131 nan 8.240 nan 0.000 0.441 304 V N 3.040 122.981 119.914 0.045 0.000 2.617 304 V HA 0.342 4.462 4.120 -0.000 0.000 0.298 304 V C -0.170 176.019 176.094 0.158 0.000 1.048 304 V CA -0.845 61.544 62.300 0.148 0.000 0.964 304 V CB 1.815 33.744 31.823 0.177 0.000 1.004 304 V HN 0.905 nan 8.190 nan 0.000 0.466 305 W N 5.344 126.661 121.300 0.027 0.000 1.809 305 W HA 0.526 5.186 4.660 0.000 0.000 0.399 305 W C 0.414 176.963 176.519 0.051 0.000 0.636 305 W CA 0.486 57.841 57.345 0.016 0.000 2.178 305 W CB 0.295 29.826 29.460 0.119 0.000 1.632 305 W HN 0.845 nan 8.180 nan 0.000 0.470 306 G N 0.596 109.290 108.800 -0.176 0.000 2.339 306 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.381 306 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.381 306 G C -0.158 174.698 174.900 -0.072 0.000 1.400 306 G CA -0.756 44.220 45.100 -0.207 0.000 1.002 306 G HN 0.122 nan 8.290 nan 0.000 0.633 307 I N 0.808 121.338 120.570 -0.067 0.000 2.364 307 I HA 0.420 4.590 4.170 -0.000 0.000 0.241 307 I C 1.613 177.838 176.117 0.180 0.000 1.082 307 I CA 1.315 62.642 61.300 0.045 0.000 1.401 307 I CB -0.128 37.825 38.000 -0.078 0.000 1.126 307 I HN 0.797 nan 8.210 nan 0.000 0.429 308 A N 0.158 123.025 122.820 0.079 0.000 2.374 308 A HA 0.321 4.641 4.320 -0.000 0.000 0.317 308 A C 0.062 177.677 177.584 0.052 0.000 1.094 308 A CA -0.557 51.549 52.037 0.114 0.000 0.765 308 A CB 0.933 19.950 19.000 0.027 0.000 1.268 308 A HN 0.147 nan 8.150 nan 0.000 0.438 309 D N 1.786 122.246 120.400 0.099 0.000 2.157 309 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 309 D C -0.752 175.361 176.300 -0.311 0.000 1.004 309 D CA 2.395 56.447 54.000 0.087 0.000 0.854 309 D CB -1.107 39.870 40.800 0.295 0.000 0.936 309 D HN 0.462 nan 8.370 nan 0.000 0.446 310 P HA -0.078 nan 4.420 nan 0.000 0.225 310 P C 0.470 177.421 177.300 -0.582 0.000 1.148 310 P CA 1.089 63.424 63.100 -1.275 0.000 0.779 310 P CB 0.057 31.324 31.700 -0.721 0.000 0.780 311 D N -0.612 119.621 120.400 -0.279 0.000 2.277 311 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 311 D C 0.964 177.244 176.300 -0.033 0.000 0.962 311 D CA 0.670 54.588 54.000 -0.138 0.000 0.865 311 D CB -0.483 40.248 40.800 -0.116 0.000 0.939 311 D HN 0.123 nan 8.370 nan 0.000 0.510 312 S N 1.368 117.083 115.700 0.026 0.000 2.549 312 S HA 0.004 4.474 4.470 -0.000 0.000 0.283 312 S C 1.492 176.261 174.600 0.282 0.000 1.320 312 S CA -0.830 57.502 58.200 0.221 0.000 1.058 312 S CB 0.385 63.730 63.200 0.242 0.000 0.882 312 S HN 0.347 nan 8.310 nan 0.000 0.498 313 W N 5.776 127.140 121.300 0.107 0.000 2.303 313 W HA -0.174 4.486 4.660 -0.000 0.000 0.287 313 W C 0.286 176.867 176.519 0.102 0.000 1.213 313 W CA 1.186 58.594 57.345 0.106 0.000 1.203 313 W CB -1.101 28.433 29.460 0.124 0.000 1.136 313 W HN 0.625 nan 8.180 nan 0.000 0.547 314 L N -0.361 120.719 121.223 -0.238 0.000 2.769 314 L HA 0.081 4.421 4.340 -0.000 0.000 0.240 314 L C 1.962 178.815 176.870 -0.029 0.000 1.163 314 L CA -0.372 54.255 54.840 -0.356 0.000 0.962 314 L CB -0.793 40.891 42.059 -0.626 0.000 1.258 314 L HN -0.219 nan 8.230 nan 0.000 0.513 315 Y N 1.272 121.517 120.300 -0.092 0.000 2.352 315 Y HA -0.038 4.512 4.550 -0.000 0.000 0.292 315 Y C 0.793 176.586 175.900 -0.179 0.000 1.136 315 Y CA 0.577 58.596 58.100 -0.135 0.000 1.227 315 Y CB 0.127 38.536 38.460 -0.084 0.000 0.991 315 Y HN -0.031 nan 8.280 nan 0.000 0.545 316 T N 2.991 117.500 114.554 -0.074 0.000 2.824 316 T HA 0.381 4.731 4.350 -0.000 0.000 0.282 316 T C -1.378 173.303 174.700 -0.031 0.000 0.993 316 T CA -0.598 61.419 62.100 -0.138 0.000 0.967 316 T CB 1.247 70.032 68.868 -0.137 0.000 0.960 316 T HN 0.307 nan 8.240 nan 0.000 0.441 317 H N 1.607 120.553 119.070 -0.207 0.000 3.038 317 H HA 0.324 4.880 4.556 -0.000 0.000 0.362 317 H C -0.665 174.570 175.328 -0.155 0.000 1.167 317 H CA -0.887 55.049 56.048 -0.187 0.000 1.197 317 H CB 0.992 30.603 29.762 -0.251 0.000 1.840 317 H HN 0.448 nan 8.280 nan 0.000 0.540 318 Q N 1.634 121.321 119.800 -0.188 0.000 2.481 318 Q HA -0.274 4.066 4.340 -0.000 0.000 0.272 318 Q C -0.246 175.613 176.000 -0.236 0.000 1.157 318 Q CA 1.162 56.841 55.803 -0.206 0.000 0.935 318 Q CB -2.085 26.491 28.738 -0.269 0.000 1.338 318 Q HN 1.033 nan 8.270 nan 0.000 0.494 319 N N -1.244 117.337 118.700 -0.198 0.000 2.714 319 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 319 N C -0.797 174.582 175.510 -0.219 0.000 1.117 319 N CA 1.035 53.980 53.050 -0.174 0.000 0.719 319 N CB -0.496 37.920 38.487 -0.119 0.000 1.081 319 N HN 0.380 nan 8.380 nan 0.000 0.557 320 L N 0.008 121.034 121.223 -0.328 0.000 2.385 320 L HA 0.597 4.937 4.340 -0.000 0.000 0.273 320 L C -2.116 174.516 176.870 -0.398 0.000 0.990 320 L CA -1.897 52.737 54.840 -0.344 0.000 0.821 320 L CB 2.046 43.841 42.059 -0.440 0.000 1.279 320 L HN -0.189 nan 8.230 nan 0.000 0.412 321 P HA 0.169 nan 4.420 nan 0.000 0.272 321 P C -1.350 175.496 177.300 -0.756 0.000 1.230 321 P CA -0.113 62.581 63.100 -0.677 0.000 0.788 321 P CB 1.571 32.835 31.700 -0.726 0.000 0.949 322 D N 0.116 119.944 120.400 -0.954 0.000 2.643 322 D HA 0.333 4.973 4.640 -0.000 0.000 0.283 322 D C -1.085 174.809 176.300 -0.678 0.000 1.242 322 D CA -0.137 53.500 54.000 -0.604 0.000 0.863 322 D CB 1.550 42.366 40.800 0.026 0.000 1.382 322 D HN 0.415 nan 8.370 nan 0.000 0.444 323 W N 1.745 123.107 121.300 0.104 0.000 1.809 323 W HA 0.241 4.901 4.660 -0.000 0.000 0.298 323 W C -2.336 174.282 176.519 0.166 0.000 0.905 323 W CA -1.129 56.306 57.345 0.150 0.000 1.872 323 W CB 1.332 30.837 29.460 0.076 0.000 2.092 323 W HN 0.161 nan 8.180 nan 0.000 0.403 324 P HA 0.056 nan 4.420 nan 0.000 0.251 324 P C 0.700 178.218 177.300 0.363 0.000 1.223 324 P CA 0.979 64.255 63.100 0.293 0.000 0.796 324 P CB 1.060 32.884 31.700 0.208 0.000 1.068 325 L N -1.848 119.567 121.223 0.320 0.000 2.343 325 L HA 0.373 4.713 4.340 -0.000 0.000 0.264 325 L C 1.616 178.551 176.870 0.108 0.000 1.050 325 L CA -1.042 53.961 54.840 0.270 0.000 0.956 325 L CB 0.598 42.807 42.059 0.249 0.000 1.576 325 L HN -0.322 nan 8.230 nan 0.000 0.521 326 L N -0.635 120.581 121.223 -0.013 0.000 2.375 326 L HA 0.158 4.498 4.340 -0.000 0.000 0.215 326 L C -0.388 176.208 176.870 -0.457 0.000 1.108 326 L CA 0.658 55.310 54.840 -0.313 0.000 0.830 326 L CB 0.109 41.934 42.059 -0.389 0.000 0.959 326 L HN 0.236 nan 8.230 nan 0.000 0.457 327 F N 0.293 120.291 119.950 0.081 0.000 2.508 327 F HA 0.295 4.822 4.527 -0.000 0.000 0.325 327 F C 0.456 176.295 175.800 0.065 0.000 1.090 327 F CA -1.374 56.653 58.000 0.046 0.000 0.945 327 F CB 1.057 40.075 39.000 0.031 0.000 1.156 327 F HN -0.057 nan 8.300 nan 0.000 0.463 328 N N -0.223 118.613 118.700 0.226 0.000 2.538 328 N HA 0.183 4.923 4.740 -0.000 0.000 0.292 328 N C 0.074 175.680 175.510 0.159 0.000 1.262 328 N CA -0.587 52.574 53.050 0.185 0.000 0.976 328 N CB 0.141 38.711 38.487 0.139 0.000 1.161 328 N HN 0.494 nan 8.380 nan 0.000 0.598 329 D N -1.461 119.037 120.400 0.164 0.000 2.265 329 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 329 D C 0.167 176.507 176.300 0.066 0.000 0.977 329 D CA 1.331 55.395 54.000 0.107 0.000 0.871 329 D CB -0.397 40.498 40.800 0.158 0.000 0.925 329 D HN 0.619 nan 8.370 nan 0.000 0.485 330 N N -0.197 118.547 118.700 0.072 0.000 2.268 330 N HA 0.146 4.886 4.740 -0.000 0.000 0.204 330 N C -0.282 175.251 175.510 0.037 0.000 1.124 330 N CA -0.093 52.983 53.050 0.044 0.000 0.838 330 N CB 0.747 39.258 38.487 0.039 0.000 0.994 330 N HN -0.125 nan 8.380 nan 0.000 0.489 331 L N 0.030 121.290 121.223 0.061 0.000 4.351 331 L HA -0.210 4.130 4.340 -0.000 0.000 0.410 331 L C -0.723 176.215 176.870 0.114 0.000 1.150 331 L CA 1.109 55.974 54.840 0.041 0.000 0.961 331 L CB -1.960 40.060 42.059 -0.064 0.000 2.130 331 L HN 0.352 nan 8.230 nan 0.000 0.787 332 Q N 0.339 120.235 119.800 0.160 0.000 2.230 332 Q HA 0.555 4.895 4.340 -0.000 0.000 0.253 332 Q C -1.986 174.116 176.000 0.170 0.000 0.919 332 Q CA -1.890 53.997 55.803 0.140 0.000 0.908 332 Q CB 0.965 29.735 28.738 0.052 0.000 1.245 332 Q HN 0.063 nan 8.270 nan 0.000 0.437 333 P HA 0.072 nan 4.420 nan 0.000 0.268 333 P C -0.485 176.712 177.300 -0.172 0.000 1.204 333 P CA 0.168 63.077 63.100 -0.318 0.000 0.768 333 P CB 0.662 32.053 31.700 -0.514 0.000 0.842 334 K N 4.361 124.653 120.400 -0.180 0.000 2.109 334 K HA 0.294 4.614 4.320 -0.000 0.000 0.243 334 K C -1.593 174.974 176.600 -0.056 0.000 1.006 334 K CA -1.754 54.483 56.287 -0.083 0.000 0.917 334 K CB -0.188 32.279 32.500 -0.056 0.000 1.081 334 K HN 0.159 nan 8.250 nan 0.000 0.468 335 P HA -0.228 nan 4.420 nan 0.000 0.218 335 P C 0.771 178.062 177.300 -0.015 0.000 1.148 335 P CA 1.383 64.477 63.100 -0.011 0.000 0.822 335 P CB 0.088 31.783 31.700 -0.008 0.000 0.784 336 A N -0.804 121.998 122.820 -0.030 0.000 1.896 336 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 336 A C 2.268 179.707 177.584 -0.242 0.000 1.206 336 A CA 2.146 54.111 52.037 -0.119 0.000 0.647 336 A CB -2.061 16.805 19.000 -0.224 0.000 0.828 336 A HN 0.217 nan 8.150 nan 0.000 0.455 337 Y N 0.409 120.490 120.300 -0.366 0.000 2.114 337 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 337 Y C 2.622 178.389 175.900 -0.222 0.000 1.165 337 Y CA 2.468 60.343 58.100 -0.375 0.000 1.148 337 Y CB -0.228 37.944 38.460 -0.480 0.000 0.972 337 Y HN 0.352 nan 8.280 nan 0.000 0.504 338 Q N -0.063 119.738 119.800 0.001 0.000 2.096 338 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 338 Q C 2.577 178.521 176.000 -0.093 0.000 0.982 338 Q CA 1.465 57.250 55.803 -0.031 0.000 0.850 338 Q CB -1.291 27.463 28.738 0.027 0.000 0.901 338 Q HN 0.668 nan 8.270 nan 0.000 0.422 339 G N 0.239 108.996 108.800 -0.072 0.000 2.440 339 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 339 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 339 G C 1.627 176.493 174.900 -0.057 0.000 1.154 339 G CA 1.054 46.138 45.100 -0.027 0.000 0.767 339 G HN 0.291 nan 8.290 nan 0.000 0.552 340 V N 0.381 120.206 119.914 -0.148 0.000 2.358 340 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 340 V C 3.010 178.984 176.094 -0.199 0.000 1.047 340 V CA 1.331 63.532 62.300 -0.165 0.000 1.035 340 V CB -0.258 31.403 31.823 -0.270 0.000 0.658 340 V HN 0.247 nan 8.190 nan 0.000 0.452 341 V N 0.124 119.854 119.914 -0.307 0.000 2.287 341 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 341 V C 2.434 178.463 176.094 -0.109 0.000 1.053 341 V CA 2.208 64.371 62.300 -0.228 0.000 1.027 341 V CB -0.707 30.970 31.823 -0.244 0.000 0.646 341 V HN 0.623 nan 8.190 nan 0.000 0.447 342 E N 0.322 120.476 120.200 -0.076 0.000 2.085 342 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 342 E C 2.330 178.920 176.600 -0.017 0.000 0.994 342 E CA 1.379 57.758 56.400 -0.034 0.000 0.801 342 E CB -0.360 29.328 29.700 -0.019 0.000 0.743 342 E HN 0.610 nan 8.360 nan 0.000 0.453 343 A N 1.283 124.096 122.820 -0.012 0.000 1.873 343 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 343 A C 2.200 179.800 177.584 0.026 0.000 1.186 343 A CA 0.993 53.042 52.037 0.019 0.000 0.616 343 A CB -0.626 18.399 19.000 0.042 0.000 0.823 343 A HN 0.138 nan 8.150 nan 0.000 0.442 344 L N 0.200 121.426 121.223 0.004 0.000 2.201 344 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 344 L C 1.086 177.959 176.870 0.005 0.000 1.105 344 L CA 0.417 55.267 54.840 0.016 0.000 0.775 344 L CB -0.305 41.727 42.059 -0.044 0.000 0.913 344 L HN 0.315 nan 8.230 nan 0.000 0.440 345 S N 0.000 115.693 115.700 -0.012 0.000 2.498 345 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 345 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 345 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 345 S HN 0.000 nan 8.310 nan 0.000 0.517