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 1w2p_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 VEALSXG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.847 174.900 -0.088 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 L N 0.571 121.693 121.223 -0.168 0.000 2.042 2 L HA -0.093 4.246 4.340 -0.003 0.000 0.210 2 L C 3.344 180.084 176.870 -0.217 0.000 1.076 2 L CA 2.123 56.804 54.840 -0.264 0.000 0.749 2 L CB -0.581 41.233 42.059 -0.409 0.000 0.893 2 L HN 0.676 nan 8.230 nan 0.000 0.432 3 A N -0.714 121.986 122.820 -0.200 0.000 1.978 3 A HA -0.176 4.142 4.320 -0.003 0.000 0.220 3 A C 2.386 179.883 177.584 -0.145 0.000 1.170 3 A CA 1.948 53.895 52.037 -0.151 0.000 0.636 3 A CB -0.515 18.432 19.000 -0.089 0.000 0.810 3 A HN 0.408 nan 8.150 nan 0.000 0.448 4 S N -0.370 115.259 115.700 -0.119 0.000 2.555 4 S HA 0.099 4.567 4.470 -0.003 0.000 0.230 4 S C 1.209 175.744 174.600 -0.109 0.000 0.978 4 S CA 0.582 58.724 58.200 -0.097 0.000 0.934 4 S CB -0.252 62.907 63.200 -0.069 0.000 0.766 4 S HN 0.539 nan 8.310 nan 0.000 0.533 5 L N 0.439 121.578 121.223 -0.141 0.000 2.592 5 L HA 0.385 4.723 4.340 -0.003 0.000 0.227 5 L C 0.712 177.468 176.870 -0.190 0.000 1.127 5 L CA -0.196 54.561 54.840 -0.140 0.000 0.884 5 L CB -0.150 41.828 42.059 -0.135 0.000 1.065 5 L HN 0.198 nan 8.230 nan 0.000 0.457 6 A N -0.942 121.711 122.820 -0.279 0.000 2.527 6 A HA 0.547 4.865 4.320 -0.003 0.000 0.293 6 A C -0.772 176.586 177.584 -0.377 0.000 1.117 6 A CA -0.527 51.219 52.037 -0.485 0.000 0.723 6 A CB 1.217 19.613 19.000 -1.007 0.000 1.313 6 A HN 0.015 nan 8.150 nan 0.000 0.411 7 D N 0.323 120.517 120.400 -0.343 0.000 2.501 7 D HA 0.316 4.954 4.640 -0.003 0.000 0.226 7 D C -0.748 175.576 176.300 0.039 0.000 1.198 7 D CA 0.672 54.615 54.000 -0.095 0.000 0.830 7 D CB 0.020 40.833 40.800 0.022 0.000 1.014 7 D HN 0.402 nan 8.370 nan 0.000 0.496 8 F N -1.517 118.464 119.950 0.051 0.000 2.629 8 F HA 0.679 5.205 4.527 -0.003 0.000 0.316 8 F C -2.949 172.878 175.800 0.046 0.000 1.081 8 F CA -3.236 54.802 58.000 0.065 0.000 0.954 8 F CB 0.068 39.133 39.000 0.108 0.000 1.337 8 F HN -0.394 nan 8.300 nan 0.000 0.474 9 P HA 0.133 nan 4.420 nan 0.000 0.265 9 P C -0.700 176.705 177.300 0.175 0.000 1.193 9 P CA 0.187 63.380 63.100 0.156 0.000 0.765 9 P CB 0.392 32.165 31.700 0.122 0.000 0.823 10 I N 3.206 123.838 120.570 0.102 0.000 2.420 10 I HA 0.426 4.594 4.170 -0.003 0.000 0.282 10 I C 0.811 177.117 176.117 0.315 0.000 1.019 10 I CA -0.052 61.343 61.300 0.159 0.000 1.130 10 I CB 0.875 38.900 38.000 0.041 0.000 1.262 10 I HN 0.381 nan 8.210 nan 0.000 0.454 11 G N 4.433 113.383 108.800 0.251 0.000 2.600 11 G HA2 0.715 4.674 3.960 -0.003 0.000 0.303 11 G HA3 0.715 4.674 3.960 -0.003 0.000 0.303 11 G C -1.537 173.231 174.900 -0.221 0.000 1.253 11 G CA -0.655 44.493 45.100 0.080 0.000 0.974 11 G HN 0.322 nan 8.290 nan 0.000 0.483 12 V N -0.613 119.015 119.914 -0.476 0.000 2.932 12 V HA 0.731 4.849 4.120 -0.003 0.000 0.307 12 V C -0.198 175.617 176.094 -0.467 0.000 1.147 12 V CA -0.454 61.449 62.300 -0.662 0.000 0.951 12 V CB 1.811 32.804 31.823 -1.383 0.000 1.031 12 V HN 1.442 nan 8.190 nan 0.000 0.426 13 A N 5.232 127.738 122.820 -0.525 0.000 2.409 13 A HA 0.682 5.000 4.320 -0.003 0.000 0.262 13 A C -0.253 176.971 177.584 -0.600 0.000 1.113 13 A CA 0.222 51.806 52.037 -0.755 0.000 0.790 13 A CB 0.590 18.619 19.000 -1.619 0.000 1.046 13 A HN 1.838 nan 8.150 nan 0.000 0.496 14 V N 0.345 119.963 119.914 -0.493 0.000 2.555 14 V HA 0.882 5.000 4.120 -0.003 0.000 0.302 14 V C 0.253 176.119 176.094 -0.380 0.000 1.038 14 V CA -0.452 61.595 62.300 -0.423 0.000 0.887 14 V CB 1.026 32.598 31.823 -0.419 0.000 0.991 14 V HN 1.447 nan 8.190 nan 0.000 0.434 15 A N 3.301 125.916 122.820 -0.342 0.000 2.302 15 A HA 0.919 5.237 4.320 -0.003 0.000 0.285 15 A C 0.660 178.088 177.584 -0.260 0.000 1.105 15 A CA -0.094 51.788 52.037 -0.258 0.000 0.816 15 A CB 1.359 20.237 19.000 -0.204 0.000 1.067 15 A HN 2.472 nan 8.150 nan 0.000 0.489 16 A N 0.874 123.601 122.820 -0.155 0.000 2.639 16 A HA 0.506 4.825 4.320 -0.003 0.000 0.221 16 A C 0.267 177.872 177.584 0.035 0.000 0.879 16 A CA 0.252 52.256 52.037 -0.055 0.000 1.189 16 A CB -0.225 18.768 19.000 -0.013 0.000 1.231 16 A HN 0.766 nan 8.150 nan 0.000 0.457 17 S N 0.441 116.143 115.700 0.003 0.000 2.809 17 S HA 0.536 5.004 4.470 -0.003 0.000 0.248 17 S C 0.669 175.286 174.600 0.028 0.000 1.071 17 S CA 0.321 58.544 58.200 0.039 0.000 1.059 17 S CB 0.314 63.539 63.200 0.042 0.000 0.923 17 S HN 2.104 nan 8.310 nan 0.000 0.516 18 G N 0.755 109.567 108.800 0.019 0.000 2.796 18 G HA2 0.372 4.330 3.960 -0.003 0.000 0.571 18 G HA3 0.372 4.330 3.960 -0.003 0.000 0.571 18 G C 0.212 175.105 174.900 -0.012 0.000 1.370 18 G CA -0.575 44.530 45.100 0.009 0.000 0.856 18 G HN 1.466 nan 8.290 nan 0.000 0.538 19 G N -0.974 107.818 108.800 -0.013 0.000 2.741 19 G HA2 -0.001 3.958 3.960 -0.003 0.000 0.222 19 G HA3 -0.001 3.958 3.960 -0.003 0.000 0.222 19 G C 0.724 175.599 174.900 -0.041 0.000 1.364 19 G CA 0.699 45.784 45.100 -0.024 0.000 0.866 19 G HN 1.726 nan 8.290 nan 0.000 0.555 20 N N 0.047 118.717 118.700 -0.050 0.000 2.309 20 N HA 0.041 4.779 4.740 -0.003 0.000 0.182 20 N C 2.410 177.867 175.510 -0.088 0.000 1.018 20 N CA 1.867 54.880 53.050 -0.062 0.000 0.876 20 N CB -0.372 38.077 38.487 -0.064 0.000 0.972 20 N HN 1.051 nan 8.380 nan 0.000 0.434 21 A N 0.060 122.819 122.820 -0.101 0.000 2.178 21 A HA -0.033 4.285 4.320 -0.003 0.000 0.211 21 A C 0.721 178.205 177.584 -0.167 0.000 1.157 21 A CA -0.148 51.807 52.037 -0.136 0.000 0.780 21 A CB -0.094 18.823 19.000 -0.140 0.000 0.828 21 A HN 0.088 nan 8.150 nan 0.000 0.476 22 D N 0.315 120.633 120.400 -0.135 0.000 2.472 22 D HA -0.012 4.626 4.640 -0.003 0.000 0.248 22 D C 0.918 177.072 176.300 -0.242 0.000 1.174 22 D CA -0.018 53.890 54.000 -0.154 0.000 0.883 22 D CB 0.505 41.270 40.800 -0.058 0.000 1.149 22 D HN 0.165 nan 8.370 nan 0.000 0.488 23 I N 4.648 124.955 120.570 -0.438 0.000 2.493 23 I HA -0.168 4.000 4.170 -0.003 0.000 0.254 23 I C 1.452 177.179 176.117 -0.650 0.000 1.160 23 I CA 1.033 61.944 61.300 -0.648 0.000 1.445 23 I CB -0.197 37.208 38.000 -0.992 0.000 1.086 23 I HN 0.354 nan 8.210 nan 0.000 0.433 24 F N 0.207 119.953 119.950 -0.340 0.000 2.407 24 F HA -0.026 4.500 4.527 -0.003 0.000 0.299 24 F C 2.151 177.862 175.800 -0.147 0.000 1.097 24 F CA 1.322 59.164 58.000 -0.263 0.000 1.422 24 F CB -0.963 37.928 39.000 -0.181 0.000 1.067 24 F HN 0.211 nan 8.300 nan 0.000 0.539 25 T N -5.072 109.493 114.554 0.018 0.000 3.145 25 T HA 0.215 4.563 4.350 -0.003 0.000 0.281 25 T C 0.447 175.128 174.700 -0.031 0.000 1.003 25 T CA -0.139 61.967 62.100 0.010 0.000 0.901 25 T CB 0.027 68.908 68.868 0.021 0.000 1.112 25 T HN -0.013 nan 8.240 nan 0.000 0.535 26 S N 0.738 116.393 115.700 -0.076 0.000 2.577 26 S HA 0.456 4.924 4.470 -0.003 0.000 0.294 26 S C 1.131 175.693 174.600 -0.064 0.000 1.161 26 S CA -0.589 57.565 58.200 -0.076 0.000 1.143 26 S CB 0.688 63.821 63.200 -0.111 0.000 0.991 26 S HN 0.276 nan 8.310 nan 0.000 0.475 27 S N 3.861 119.546 115.700 -0.025 0.000 2.374 27 S HA -0.151 4.317 4.470 -0.003 0.000 0.227 27 S C 2.270 176.861 174.600 -0.015 0.000 1.037 27 S CA 1.612 59.812 58.200 0.001 0.000 1.024 27 S CB -0.447 62.759 63.200 0.010 0.000 0.861 27 S HN 0.916 nan 8.310 nan 0.000 0.456 28 A N 1.636 124.433 122.820 -0.038 0.000 1.933 28 A HA -0.121 4.197 4.320 -0.003 0.000 0.218 28 A C 2.171 179.701 177.584 -0.089 0.000 1.175 28 A CA 1.414 53.417 52.037 -0.057 0.000 0.628 28 A CB -0.437 18.526 19.000 -0.061 0.000 0.814 28 A HN 0.436 nan 8.150 nan 0.000 0.444 29 R N -0.742 119.695 120.500 -0.106 0.000 2.090 29 R HA -0.088 4.250 4.340 -0.003 0.000 0.228 29 R C 2.475 178.725 176.300 -0.084 0.000 1.110 29 R CA 1.406 57.422 56.100 -0.139 0.000 0.973 29 R CB -0.304 29.889 30.300 -0.179 0.000 0.869 29 R HN 0.667 nan 8.270 nan 0.000 0.440 30 Q N 0.306 120.084 119.800 -0.037 0.000 2.096 30 Q HA -0.153 4.186 4.340 -0.003 0.000 0.204 30 Q C 1.646 177.736 176.000 0.151 0.000 0.982 30 Q CA 1.285 57.174 55.803 0.143 0.000 0.850 30 Q CB -0.114 28.770 28.738 0.244 0.000 0.901 30 Q HN 0.348 nan 8.270 nan 0.000 0.422 31 N N 0.706 119.440 118.700 0.056 0.000 2.142 31 N HA -0.103 4.635 4.740 -0.003 0.000 0.186 31 N C 1.815 177.328 175.510 0.005 0.000 1.023 31 N CA 1.000 54.067 53.050 0.028 0.000 0.852 31 N CB -0.225 38.261 38.487 -0.003 0.000 0.998 31 N HN 0.251 nan 8.380 nan 0.000 0.424 32 I N 0.481 121.020 120.570 -0.051 0.000 2.179 32 I HA -0.220 3.948 4.170 -0.003 0.000 0.242 32 I C 2.057 178.226 176.117 0.088 0.000 1.088 32 I CA 0.752 61.996 61.300 -0.094 0.000 1.357 32 I CB -0.235 37.559 38.000 -0.343 0.000 1.051 32 I HN -0.091 nan 8.210 nan 0.000 0.409 33 V N 0.660 120.670 119.914 0.160 0.000 2.287 33 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 33 V C 2.614 178.848 176.094 0.234 0.000 1.053 33 V CA 2.010 64.496 62.300 0.310 0.000 1.027 33 V CB -0.773 31.223 31.823 0.289 0.000 0.646 33 V HN 0.395 nan 8.190 nan 0.000 0.447 34 R N -0.230 120.355 120.500 0.142 0.000 2.096 34 R HA -0.148 4.190 4.340 -0.003 0.000 0.235 34 R C 2.217 178.533 176.300 0.026 0.000 1.127 34 R CA 1.628 57.757 56.100 0.049 0.000 0.968 34 R CB -0.342 29.967 30.300 0.015 0.000 0.861 34 R HN 0.531 nan 8.270 nan 0.000 0.440 35 A N 0.067 122.902 122.820 0.025 0.000 1.975 35 A HA -0.035 4.283 4.320 -0.003 0.000 0.215 35 A C 1.547 179.110 177.584 -0.034 0.000 1.170 35 A CA 0.919 52.953 52.037 -0.005 0.000 0.656 35 A CB 0.108 19.105 19.000 -0.004 0.000 0.821 35 A HN 0.253 nan 8.150 nan 0.000 0.449 36 E N -1.809 118.347 120.200 -0.074 0.000 2.364 36 E HA 0.248 4.596 4.350 -0.003 0.000 0.203 36 E C -0.592 175.705 176.600 -0.504 0.000 0.888 36 E CA 0.165 56.382 56.400 -0.305 0.000 0.989 36 E CB 0.211 29.628 29.700 -0.472 0.000 0.985 36 E HN 0.513 nan 8.360 nan 0.000 0.499 37 F N 1.667 121.639 119.950 0.037 0.000 2.594 37 F HA 0.280 4.806 4.527 -0.002 0.000 0.335 37 F C 1.054 176.852 175.800 -0.004 0.000 1.058 37 F CA -0.932 57.079 58.000 0.018 0.000 0.981 37 F CB 0.872 39.888 39.000 0.027 0.000 1.289 37 F HN -0.162 nan 8.300 nan 0.000 0.490 38 N N -0.189 118.626 118.700 0.192 0.000 2.232 38 N HA 0.140 4.878 4.740 -0.003 0.000 0.240 38 N C -0.960 174.596 175.510 0.077 0.000 1.307 38 N CA -0.270 52.833 53.050 0.089 0.000 0.859 38 N CB 0.617 39.122 38.487 0.031 0.000 1.260 38 N HN 0.726 nan 8.380 nan 0.000 0.501 39 Q N 0.556 120.418 119.800 0.104 0.000 2.391 39 Q HA 0.555 4.893 4.340 -0.003 0.000 0.279 39 Q C -1.686 174.322 176.000 0.014 0.000 1.028 39 Q CA -0.953 54.879 55.803 0.049 0.000 0.836 39 Q CB 2.286 31.046 28.738 0.036 0.000 1.414 39 Q HN 0.355 nan 8.270 nan 0.000 0.397 40 I N -1.272 119.292 120.570 -0.011 0.000 2.740 40 I HA 0.728 4.897 4.170 -0.003 0.000 0.303 40 I C -0.884 175.187 176.117 -0.076 0.000 1.044 40 I CA -0.663 60.593 61.300 -0.074 0.000 1.064 40 I CB 2.620 40.593 38.000 -0.045 0.000 1.249 40 I HN 0.383 nan 8.210 nan 0.000 0.433 41 T N 3.430 117.907 114.554 -0.128 0.000 2.829 41 T HA 0.661 5.009 4.350 -0.003 0.000 0.280 41 T C -0.018 174.572 174.700 -0.184 0.000 0.999 41 T CA -0.484 61.562 62.100 -0.090 0.000 0.983 41 T CB 1.612 70.492 68.868 0.021 0.000 0.968 41 T HN 0.841 nan 8.240 nan 0.000 0.446 42 A N 1.926 124.675 122.820 -0.119 0.000 2.451 42 A HA 0.236 4.555 4.320 -0.003 0.000 0.266 42 A C 1.383 178.905 177.584 -0.104 0.000 1.119 42 A CA -0.320 51.637 52.037 -0.132 0.000 0.786 42 A CB -0.067 18.886 19.000 -0.078 0.000 1.061 42 A HN 1.066 nan 8.150 nan 0.000 0.503 43 E N 2.132 122.175 120.200 -0.262 0.000 2.110 43 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 43 E C 0.803 177.457 176.600 0.091 0.000 0.988 43 E CA 1.744 57.986 56.400 -0.263 0.000 0.804 43 E CB 0.081 29.534 29.700 -0.412 0.000 0.745 43 E HN 0.816 nan 8.360 nan 0.000 0.458 44 N N -0.714 117.973 118.700 -0.022 0.000 2.249 44 N HA 0.034 4.772 4.740 -0.003 0.000 0.239 44 N C 1.522 176.778 175.510 -0.425 0.000 1.185 44 N CA 0.428 53.437 53.050 -0.069 0.000 0.825 44 N CB 0.452 38.897 38.487 -0.071 0.000 1.372 44 N HN 0.218 nan 8.380 nan 0.000 0.472 45 I N -1.562 118.769 120.570 -0.398 0.000 3.735 45 I HA 0.254 4.422 4.170 -0.003 0.000 0.310 45 I C 1.047 177.057 176.117 -0.178 0.000 1.270 45 I CA 0.562 61.527 61.300 -0.557 0.000 1.207 45 I CB -0.166 37.702 38.000 -0.220 0.000 1.013 45 I HN -0.123 nan 8.210 nan 0.000 0.452 46 M N 0.572 120.144 119.600 -0.046 0.000 2.405 46 M HA 0.303 4.781 4.480 -0.003 0.000 0.292 46 M C 0.293 176.735 176.300 0.237 0.000 1.111 46 M CA -0.087 55.295 55.300 0.136 0.000 0.979 46 M CB 0.354 32.989 32.600 0.059 0.000 1.426 46 M HN 0.089 nan 8.290 nan 0.000 0.509 47 K N 0.391 120.916 120.400 0.207 0.000 2.187 47 K HA 0.198 4.517 4.320 -0.003 0.000 0.247 47 K C 1.015 177.853 176.600 0.397 0.000 1.019 47 K CA -0.032 56.437 56.287 0.304 0.000 0.893 47 K CB 0.835 33.506 32.500 0.285 0.000 1.025 47 K HN 0.162 nan 8.250 nan 0.000 0.500 48 M N 0.634 120.401 119.600 0.278 0.000 2.080 48 M HA -0.216 4.262 4.480 -0.003 0.000 0.260 48 M C 2.242 178.764 176.300 0.370 0.000 1.068 48 M CA 2.097 57.588 55.300 0.319 0.000 1.109 48 M CB -0.447 32.188 32.600 0.058 0.000 1.342 48 M HN 0.745 nan 8.290 nan 0.000 0.405 49 S N -0.426 115.362 115.700 0.148 0.000 2.442 49 S HA -0.148 4.321 4.470 -0.003 0.000 0.236 49 S C 1.596 176.260 174.600 0.107 0.000 1.007 49 S CA 0.911 59.146 58.200 0.058 0.000 0.965 49 S CB -0.979 62.095 63.200 -0.210 0.000 0.773 49 S HN 0.478 nan 8.310 nan 0.000 0.504 50 Y N 1.298 121.696 120.300 0.163 0.000 2.574 50 Y HA 0.203 4.752 4.550 -0.003 0.000 0.294 50 Y C 2.137 178.101 175.900 0.107 0.000 1.142 50 Y CA 0.465 58.650 58.100 0.141 0.000 1.314 50 Y CB -0.418 38.134 38.460 0.154 0.000 0.991 50 Y HN 0.258 nan 8.280 nan 0.000 0.555 51 M N -1.009 118.726 119.600 0.225 0.000 2.618 51 M HA 0.050 4.529 4.480 -0.003 0.000 0.240 51 M C -0.995 174.961 176.300 -0.573 0.000 1.123 51 M CA 0.587 55.810 55.300 -0.128 0.000 1.060 51 M CB -1.045 31.547 32.600 -0.013 0.000 1.535 51 M HN 0.078 nan 8.290 nan 0.000 0.507 52 Y N -1.276 118.965 120.300 -0.098 0.000 2.512 52 Y HA 0.465 5.013 4.550 -0.003 0.000 0.348 52 Y C 0.111 175.932 175.900 -0.132 0.000 0.990 52 Y CA -1.111 56.880 58.100 -0.181 0.000 1.033 52 Y CB 1.736 40.080 38.460 -0.192 0.000 1.259 52 Y HN -0.140 nan 8.280 nan 0.000 0.461 53 S N 1.623 117.337 115.700 0.022 0.000 2.498 53 S HA 0.636 5.105 4.470 -0.003 0.000 0.317 53 S C 0.501 175.107 174.600 0.009 0.000 1.090 53 S CA 0.256 58.459 58.200 0.006 0.000 1.089 53 S CB 0.327 63.521 63.200 -0.010 0.000 0.997 53 S HN 1.301 nan 8.310 nan 0.000 0.470 54 G N 4.171 112.966 108.800 -0.008 0.000 2.629 54 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.313 54 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.313 54 G C 1.074 175.962 174.900 -0.019 0.000 1.217 54 G CA 0.787 45.876 45.100 -0.018 0.000 0.994 54 G HN 1.424 nan 8.290 nan 0.000 0.549 55 S N 0.869 116.564 115.700 -0.009 0.000 2.524 55 S HA 0.238 4.706 4.470 -0.003 0.000 0.215 55 S C 0.701 175.309 174.600 0.014 0.000 0.986 55 S CA 0.703 58.896 58.200 -0.013 0.000 0.911 55 S CB -0.345 62.849 63.200 -0.010 0.000 0.805 55 S HN 0.586 nan 8.310 nan 0.000 0.501 56 N N 0.540 119.253 118.700 0.021 0.000 2.459 56 N HA 0.369 5.107 4.740 -0.003 0.000 0.288 56 N C -0.917 174.544 175.510 -0.083 0.000 1.186 56 N CA -0.428 52.627 53.050 0.007 0.000 0.917 56 N CB 0.416 38.920 38.487 0.027 0.000 1.219 56 N HN 0.099 nan 8.380 nan 0.000 0.525 57 F N 0.436 120.318 119.950 -0.113 0.000 2.506 57 F HA 0.140 4.665 4.527 -0.003 0.000 0.351 57 F C 1.360 176.872 175.800 -0.480 0.000 1.136 57 F CA 0.435 58.137 58.000 -0.497 0.000 1.298 57 F CB 0.570 39.234 39.000 -0.560 0.000 1.145 57 F HN 0.165 nan 8.300 nan 0.000 0.593 58 S N 3.083 118.471 115.700 -0.519 0.000 2.750 58 S HA 0.435 4.903 4.470 -0.003 0.000 0.276 58 S C -0.422 173.907 174.600 -0.451 0.000 1.165 58 S CA -0.568 57.425 58.200 -0.344 0.000 1.047 58 S CB -0.059 63.060 63.200 -0.135 0.000 1.056 58 S HN 0.436 nan 8.310 nan 0.000 0.481 59 F N 2.237 122.146 119.950 -0.069 0.000 2.653 59 F HA 0.210 4.735 4.527 -0.003 0.000 0.304 59 F C 2.224 178.059 175.800 0.058 0.000 1.092 59 F CA -0.136 57.815 58.000 -0.080 0.000 1.279 59 F CB -0.054 38.637 39.000 -0.516 0.000 1.044 59 F HN 0.472 nan 8.300 nan 0.000 0.564 60 T N 0.130 114.784 114.554 0.167 0.000 2.635 60 T HA -0.256 4.092 4.350 -0.003 0.000 0.267 60 T C 1.768 176.563 174.700 0.159 0.000 1.040 60 T CA 2.219 64.406 62.100 0.144 0.000 1.156 60 T CB -0.412 68.506 68.868 0.083 0.000 0.863 60 T HN 0.382 nan 8.240 nan 0.000 0.430 61 N N 0.744 119.540 118.700 0.160 0.000 2.216 61 N HA -0.066 4.672 4.740 -0.003 0.000 0.183 61 N C 2.252 177.898 175.510 0.227 0.000 1.017 61 N CA 1.179 54.322 53.050 0.155 0.000 0.861 61 N CB -0.073 38.506 38.487 0.154 0.000 0.986 61 N HN 0.425 nan 8.380 nan 0.000 0.428 62 S N 0.753 116.634 115.700 0.301 0.000 2.387 62 S HA -0.077 4.392 4.470 -0.003 0.000 0.226 62 S C 1.336 176.192 174.600 0.426 0.000 1.026 62 S CA 0.946 59.364 58.200 0.363 0.000 0.972 62 S CB -0.147 63.348 63.200 0.491 0.000 0.814 62 S HN 0.112 nan 8.310 nan 0.000 0.477 63 D N 1.724 122.390 120.400 0.442 0.000 2.149 63 D HA -0.082 4.556 4.640 -0.003 0.000 0.198 63 D C 2.049 178.519 176.300 0.282 0.000 0.990 63 D CA 0.930 55.156 54.000 0.377 0.000 0.839 63 D CB -0.375 40.602 40.800 0.295 0.000 0.948 63 D HN 0.471 nan 8.370 nan 0.000 0.460 64 R N 0.116 120.761 120.500 0.240 0.000 2.081 64 R HA -0.134 4.204 4.340 -0.003 0.000 0.235 64 R C 2.172 178.712 176.300 0.399 0.000 1.131 64 R CA 0.843 57.070 56.100 0.211 0.000 0.960 64 R CB -0.330 29.980 30.300 0.017 0.000 0.856 64 R HN 0.144 nan 8.270 nan 0.000 0.436 65 L N 0.483 121.968 121.223 0.437 0.000 2.072 65 L HA -0.073 4.265 4.340 -0.003 0.000 0.205 65 L C 2.059 179.121 176.870 0.319 0.000 1.079 65 L CA 1.351 56.440 54.840 0.415 0.000 0.752 65 L CB -0.267 41.930 42.059 0.229 0.000 0.906 65 L HN -0.032 nan 8.230 nan 0.000 0.436 66 V N -0.954 119.114 119.914 0.257 0.000 2.407 66 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 66 V C 2.561 178.769 176.094 0.190 0.000 1.055 66 V CA 1.804 64.219 62.300 0.192 0.000 1.049 66 V CB -0.646 31.309 31.823 0.220 0.000 0.662 66 V HN 0.481 nan 8.190 nan 0.000 0.455 67 S N -1.453 114.380 115.700 0.222 0.000 2.355 67 S HA -0.248 4.220 4.470 -0.003 0.000 0.222 67 S C 1.510 176.220 174.600 0.184 0.000 1.031 67 S CA 1.719 60.022 58.200 0.172 0.000 0.993 67 S CB -0.477 62.825 63.200 0.169 0.000 0.859 67 S HN 0.782 nan 8.310 nan 0.000 0.453 68 W N 2.513 123.888 121.300 0.125 0.000 2.338 68 W HA -0.227 4.431 4.660 -0.004 0.000 0.304 68 W C 2.413 178.955 176.519 0.039 0.000 1.212 68 W CA 1.570 58.982 57.345 0.111 0.000 1.264 68 W CB -0.571 28.999 29.460 0.182 0.000 1.142 68 W HN 0.271 nan 8.180 nan 0.000 0.512 69 A N 0.681 123.640 122.820 0.232 0.000 1.883 69 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 69 A C 2.089 179.588 177.584 -0.141 0.000 1.186 69 A CA 2.693 54.753 52.037 0.038 0.000 0.624 69 A CB -1.635 17.441 19.000 0.128 0.000 0.822 69 A HN 0.456 nan 8.150 nan 0.000 0.444 70 A N -0.976 121.806 122.820 -0.063 0.000 2.019 70 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 70 A C 2.032 179.535 177.584 -0.134 0.000 1.164 70 A CA 1.621 53.614 52.037 -0.073 0.000 0.644 70 A CB -0.465 18.521 19.000 -0.023 0.000 0.805 70 A HN 0.684 nan 8.150 nan 0.000 0.449 71 Q N -0.736 118.943 119.800 -0.202 0.000 2.432 71 Q HA 0.079 4.417 4.340 -0.003 0.000 0.205 71 Q C 0.213 176.003 176.000 -0.349 0.000 0.945 71 Q CA 0.486 56.148 55.803 -0.234 0.000 0.924 71 Q CB 0.189 28.801 28.738 -0.210 0.000 1.016 71 Q HN 0.602 nan 8.270 nan 0.000 0.503 72 N N -0.676 117.717 118.700 -0.512 0.000 2.433 72 N HA 0.126 4.864 4.740 -0.003 0.000 0.270 72 N C -0.083 175.217 175.510 -0.350 0.000 1.354 72 N CA 0.520 53.230 53.050 -0.566 0.000 0.889 72 N CB 1.785 39.563 38.487 -1.182 0.000 1.285 72 N HN 0.262 nan 8.380 nan 0.000 0.503 73 G N 1.365 110.032 108.800 -0.222 0.000 2.143 73 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.248 73 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.248 73 G C -0.224 174.630 174.900 -0.076 0.000 0.991 73 G CA 0.010 45.037 45.100 -0.121 0.000 0.689 73 G HN 0.245 nan 8.290 nan 0.000 0.522 74 Q N 0.860 120.607 119.800 -0.087 0.000 2.333 74 Q HA 0.579 4.917 4.340 -0.003 0.000 0.267 74 Q C 0.710 176.701 176.000 -0.015 0.000 1.012 74 Q CA 0.125 55.915 55.803 -0.022 0.000 0.824 74 Q CB 1.759 30.507 28.738 0.016 0.000 1.290 74 Q HN 0.608 nan 8.270 nan 0.000 0.449 75 T N -1.959 112.596 114.554 0.002 0.000 2.732 75 T HA 0.596 4.944 4.350 -0.003 0.000 0.287 75 T C 0.260 174.954 174.700 -0.010 0.000 0.993 75 T CA -0.548 61.551 62.100 -0.002 0.000 0.966 75 T CB 0.699 69.574 68.868 0.011 0.000 1.047 75 T HN 0.273 nan 8.240 nan 0.000 0.527 76 V N 1.318 121.207 119.914 -0.042 0.000 2.588 76 V HA 0.387 4.505 4.120 -0.003 0.000 0.304 76 V C -0.889 175.131 176.094 -0.124 0.000 1.042 76 V CA -0.965 61.280 62.300 -0.092 0.000 0.877 76 V CB 1.318 33.048 31.823 -0.155 0.000 0.996 76 V HN 1.083 nan 8.190 nan 0.000 0.425 77 H N 2.664 121.605 119.070 -0.215 0.000 2.552 77 H HA 0.641 5.195 4.556 -0.003 0.000 0.311 77 H C 0.379 175.496 175.328 -0.353 0.000 1.071 77 H CA 0.134 56.029 56.048 -0.256 0.000 1.307 77 H CB 1.464 31.128 29.762 -0.163 0.000 1.416 77 H HN 0.822 nan 8.280 nan 0.000 0.464 78 G N 3.316 111.502 108.800 -1.022 0.000 2.355 78 G HA2 0.263 4.221 3.960 -0.003 0.000 0.276 78 G HA3 0.263 4.221 3.960 -0.003 0.000 0.276 78 G C -1.113 173.527 174.900 -0.432 0.000 1.198 78 G CA -0.292 44.123 45.100 -1.142 0.000 0.876 78 G HN 0.824 nan 8.290 nan 0.000 0.478 79 H N 0.975 119.937 119.070 -0.179 0.000 2.953 79 H HA 0.642 5.197 4.556 -0.003 0.000 0.290 79 H C -0.472 174.977 175.328 0.202 0.000 1.113 79 H CA 0.054 56.112 56.048 0.016 0.000 1.454 79 H CB 0.786 30.581 29.762 0.055 0.000 1.525 79 H HN 0.752 nan 8.280 nan 0.000 0.505 80 A N 4.396 127.281 122.820 0.110 0.000 2.604 80 A HA 0.326 4.644 4.320 -0.003 0.000 0.295 80 A C -0.115 177.589 177.584 0.199 0.000 1.067 80 A CA -0.729 51.384 52.037 0.128 0.000 0.683 80 A CB 0.827 19.722 19.000 -0.175 0.000 1.281 80 A HN 0.649 nan 8.150 nan 0.000 0.407 81 L N 0.158 121.420 121.223 0.065 0.000 2.072 81 L HA 0.061 4.399 4.340 -0.003 0.000 0.205 81 L C -0.028 176.859 176.870 0.028 0.000 1.079 81 L CA 1.231 56.040 54.840 -0.052 0.000 0.752 81 L CB -0.145 41.696 42.059 -0.363 0.000 0.906 81 L HN 0.462 nan 8.230 nan 0.000 0.436 82 V N -1.416 118.478 119.914 -0.032 0.000 2.569 82 V HA 0.418 4.536 4.120 -0.003 0.000 0.301 82 V C -1.521 174.633 176.094 0.101 0.000 1.044 82 V CA -0.637 61.583 62.300 -0.133 0.000 0.874 82 V CB 2.252 33.944 31.823 -0.218 0.000 1.002 82 V HN 0.232 nan 8.190 nan 0.000 0.424 83 W N 5.410 126.663 121.300 -0.079 0.000 3.645 83 W HA 0.428 5.086 4.660 -0.003 0.000 0.285 83 W C 0.711 177.389 176.519 0.265 0.000 1.266 83 W CA -0.958 56.450 57.345 0.105 0.000 1.212 83 W CB 1.159 30.600 29.460 -0.032 0.000 1.306 83 W HN 0.805 nan 8.180 nan 0.000 0.552 84 H N 1.299 120.600 119.070 0.386 0.000 2.470 84 H HA 0.245 4.800 4.556 -0.003 0.000 0.289 84 H C -1.585 173.658 175.328 -0.142 0.000 1.033 84 H CA 0.331 56.503 56.048 0.206 0.000 1.331 84 H CB -1.425 28.486 29.762 0.248 0.000 1.414 84 H HN 0.020 nan 8.280 nan 0.000 0.545 85 P HA -0.036 nan 4.420 nan 0.000 0.264 85 P C 1.155 178.194 177.300 -0.435 0.000 1.193 85 P CA 0.942 63.667 63.100 -0.624 0.000 0.763 85 P CB 0.980 32.182 31.700 -0.830 0.000 0.810 86 S N 3.443 119.030 115.700 -0.189 0.000 2.383 86 S HA -0.276 4.193 4.470 -0.003 0.000 0.229 86 S C 1.881 176.361 174.600 -0.200 0.000 1.030 86 S CA 1.504 59.607 58.200 -0.161 0.000 1.002 86 S CB -1.760 61.404 63.200 -0.060 0.000 0.829 86 S HN 0.597 nan 8.310 nan 0.000 0.467 87 Y N 3.142 123.342 120.300 -0.167 0.000 2.333 87 Y HA 0.019 4.567 4.550 -0.003 0.000 0.290 87 Y C 1.997 177.799 175.900 -0.163 0.000 1.144 87 Y CA 1.040 59.053 58.100 -0.145 0.000 1.228 87 Y CB -0.768 37.625 38.460 -0.112 0.000 0.985 87 Y HN 0.505 nan 8.280 nan 0.000 0.542 88 Q N 0.843 119.913 119.800 -1.217 0.000 2.198 88 Q HA 0.318 4.656 4.340 -0.003 0.000 0.209 88 Q C -0.516 175.187 176.000 -0.495 0.000 0.848 88 Q CA -0.028 55.256 55.803 -0.865 0.000 0.974 88 Q CB -0.347 27.778 28.738 -1.022 0.000 1.115 88 Q HN 0.507 nan 8.270 nan 0.000 0.494 89 L N 2.617 123.566 121.223 -0.456 0.000 2.416 89 L HA 0.355 4.693 4.340 -0.003 0.000 0.272 89 L C -2.057 174.529 176.870 -0.473 0.000 1.161 89 L CA -2.117 52.475 54.840 -0.414 0.000 0.845 89 L CB 0.529 42.356 42.059 -0.387 0.000 1.119 89 L HN 0.060 nan 8.230 nan 0.000 0.464 90 P HA 0.057 nan 4.420 nan 0.000 0.270 90 P C -0.084 176.736 177.300 -0.800 0.000 1.223 90 P CA -0.257 62.340 63.100 -0.839 0.000 0.785 90 P CB 0.497 31.387 31.700 -1.351 0.000 0.923 91 N N 1.035 119.390 118.700 -0.575 0.000 2.289 91 N HA -0.126 4.612 4.740 -0.003 0.000 0.184 91 N C 1.549 176.902 175.510 -0.262 0.000 1.016 91 N CA 0.960 53.802 53.050 -0.348 0.000 0.872 91 N CB -0.491 37.862 38.487 -0.224 0.000 0.973 91 N HN 0.679 nan 8.380 nan 0.000 0.433 92 W N 0.712 121.862 121.300 -0.249 0.000 2.465 92 W HA 0.199 4.858 4.660 -0.003 0.000 0.268 92 W C 0.111 176.558 176.519 -0.119 0.000 1.242 92 W CA 0.025 57.263 57.345 -0.178 0.000 1.248 92 W CB -0.416 28.913 29.460 -0.218 0.000 1.118 92 W HN -0.088 nan 8.180 nan 0.000 0.587 93 A N 2.115 124.560 122.820 -0.625 0.000 3.056 93 A HA 0.405 4.723 4.320 -0.003 0.000 0.274 93 A C -0.234 177.317 177.584 -0.055 0.000 1.661 93 A CA 0.185 51.941 52.037 -0.468 0.000 1.363 93 A CB -0.449 17.929 19.000 -1.036 0.000 1.139 93 A HN 0.133 nan 8.150 nan 0.000 0.598 94 S N 0.225 116.056 115.700 0.218 0.000 2.546 94 S HA 0.337 4.805 4.470 -0.003 0.000 0.274 94 S C 0.126 174.769 174.600 0.073 0.000 1.121 94 S CA -0.620 57.621 58.200 0.069 0.000 0.887 94 S CB 1.103 64.318 63.200 0.025 0.000 1.094 94 S HN 0.498 nan 8.310 nan 0.000 0.474 95 D N 2.291 122.658 120.400 -0.055 0.000 2.309 95 D HA -0.034 4.605 4.640 -0.003 0.000 0.212 95 D C 1.024 177.300 176.300 -0.041 0.000 0.968 95 D CA 0.971 54.913 54.000 -0.096 0.000 0.882 95 D CB 0.111 40.855 40.800 -0.094 0.000 0.918 95 D HN 0.421 nan 8.370 nan 0.000 0.503 96 S N 0.181 115.880 115.700 -0.002 0.000 2.575 96 S HA -0.030 4.438 4.470 -0.003 0.000 0.215 96 S C 0.665 175.289 174.600 0.040 0.000 0.966 96 S CA -0.399 57.806 58.200 0.008 0.000 0.911 96 S CB 0.130 63.330 63.200 -0.000 0.000 0.780 96 S HN 0.148 nan 8.310 nan 0.000 0.514 97 N N 1.653 120.410 118.700 0.094 0.000 2.485 97 N HA 0.432 5.170 4.740 -0.003 0.000 0.243 97 N C 0.592 176.185 175.510 0.139 0.000 0.987 97 N CA -0.185 52.949 53.050 0.140 0.000 0.940 97 N CB 1.090 39.721 38.487 0.240 0.000 1.122 97 N HN 0.035 nan 8.380 nan 0.000 0.509 98 A N 3.660 126.528 122.820 0.079 0.000 2.070 98 A HA -0.141 4.177 4.320 -0.003 0.000 0.220 98 A C 1.503 179.131 177.584 0.072 0.000 1.159 98 A CA 1.161 53.230 52.037 0.054 0.000 0.656 98 A CB -0.344 18.671 19.000 0.026 0.000 0.800 98 A HN 0.716 nan 8.150 nan 0.000 0.453 99 N N -1.381 117.375 118.700 0.093 0.000 2.279 99 N HA 0.162 4.900 4.740 -0.003 0.000 0.226 99 N C 0.630 176.200 175.510 0.101 0.000 1.126 99 N CA -0.351 52.739 53.050 0.068 0.000 0.846 99 N CB -0.604 37.901 38.487 0.029 0.000 1.050 99 N HN 0.341 nan 8.380 nan 0.000 0.502 100 F N 1.160 121.135 119.950 0.041 0.000 2.091 100 F HA -0.210 4.315 4.527 -0.003 0.000 0.299 100 F C 2.097 177.943 175.800 0.077 0.000 1.103 100 F CA 1.645 59.719 58.000 0.124 0.000 1.228 100 F CB 0.183 39.252 39.000 0.116 0.000 0.984 100 F HN 0.103 nan 8.300 nan 0.000 0.477 101 R N 0.291 120.929 120.500 0.231 0.000 2.073 101 R HA -0.172 4.166 4.340 -0.003 0.000 0.234 101 R C 2.177 178.529 176.300 0.086 0.000 1.134 101 R CA 1.916 58.079 56.100 0.106 0.000 0.952 101 R CB -1.104 29.157 30.300 -0.065 0.000 0.850 101 R HN 0.507 nan 8.270 nan 0.000 0.433 102 Q N 0.242 120.048 119.800 0.010 0.000 2.119 102 Q HA -0.128 4.211 4.340 -0.003 0.000 0.201 102 Q C 1.508 177.424 176.000 -0.141 0.000 0.972 102 Q CA 1.181 56.968 55.803 -0.025 0.000 0.847 102 Q CB -0.022 28.701 28.738 -0.024 0.000 0.903 102 Q HN 0.320 nan 8.270 nan 0.000 0.433 103 D N 0.170 120.377 120.400 -0.321 0.000 2.178 103 D HA -0.124 4.514 4.640 -0.003 0.000 0.202 103 D C 1.528 177.150 176.300 -1.129 0.000 0.974 103 D CA 0.657 54.199 54.000 -0.764 0.000 0.841 103 D CB -0.204 39.986 40.800 -1.016 0.000 0.953 103 D HN 0.138 nan 8.370 nan 0.000 0.478 104 F N 1.941 121.280 119.950 -1.020 0.000 2.075 104 F HA -0.189 4.337 4.527 -0.003 0.000 0.297 104 F C 2.267 177.999 175.800 -0.113 0.000 1.113 104 F CA 1.749 59.450 58.000 -0.498 0.000 1.218 104 F CB -0.136 38.882 39.000 0.029 0.000 0.984 104 F HN -0.064 nan 8.300 nan 0.000 0.472 105 A N 0.650 123.544 122.820 0.123 0.000 1.883 105 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 105 A C 2.366 179.930 177.584 -0.033 0.000 1.186 105 A CA 1.860 53.939 52.037 0.070 0.000 0.624 105 A CB -0.975 18.101 19.000 0.126 0.000 0.822 105 A HN 0.502 nan 8.150 nan 0.000 0.444 106 R N -1.398 119.072 120.500 -0.050 0.000 2.096 106 R HA -0.207 4.132 4.340 -0.003 0.000 0.235 106 R C 2.254 178.612 176.300 0.097 0.000 1.127 106 R CA 1.682 57.790 56.100 0.013 0.000 0.968 106 R CB -0.527 29.797 30.300 0.040 0.000 0.861 106 R HN 0.799 nan 8.270 nan 0.000 0.440 107 H N 0.544 119.621 119.070 0.011 0.000 2.293 107 H HA -0.119 4.435 4.556 -0.003 0.000 0.300 107 H C 2.045 177.387 175.328 0.023 0.000 1.082 107 H CA 2.291 58.472 56.048 0.222 0.000 1.308 107 H CB -0.071 29.874 29.762 0.305 0.000 1.375 107 H HN 0.234 nan 8.280 nan 0.000 0.495 108 I N 0.772 121.282 120.570 -0.100 0.000 2.202 108 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 108 I C 2.213 178.191 176.117 -0.232 0.000 1.091 108 I CA 1.262 62.420 61.300 -0.238 0.000 1.368 108 I CB -0.281 37.541 38.000 -0.296 0.000 1.058 108 I HN 0.177 nan 8.210 nan 0.000 0.410 109 D N 0.539 120.843 120.400 -0.160 0.000 2.104 109 D HA -0.152 4.486 4.640 -0.003 0.000 0.194 109 D C 2.246 178.434 176.300 -0.186 0.000 0.994 109 D CA 1.692 55.610 54.000 -0.137 0.000 0.830 109 D CB -0.419 40.328 40.800 -0.088 0.000 0.959 109 D HN 0.261 nan 8.370 nan 0.000 0.452 110 T N 0.202 114.605 114.554 -0.251 0.000 2.770 110 T HA -0.047 4.302 4.350 -0.003 0.000 0.263 110 T C 2.262 176.758 174.700 -0.341 0.000 1.039 110 T CA 0.685 62.551 62.100 -0.389 0.000 1.142 110 T CB -0.289 68.086 68.868 -0.822 0.000 0.868 110 T HN -0.048 nan 8.240 nan 0.000 0.435 111 V N 1.830 121.566 119.914 -0.298 0.000 2.307 111 V HA -0.120 3.998 4.120 -0.003 0.000 0.245 111 V C 2.926 178.992 176.094 -0.046 0.000 1.045 111 V CA 1.675 63.903 62.300 -0.121 0.000 1.024 111 V CB -1.231 30.492 31.823 -0.167 0.000 0.651 111 V HN 0.510 nan 8.190 nan 0.000 0.449 112 A N 0.055 122.746 122.820 -0.214 0.000 1.902 112 A HA -0.131 4.188 4.320 -0.003 0.000 0.217 112 A C 2.394 179.982 177.584 0.007 0.000 1.181 112 A CA 2.195 54.147 52.037 -0.141 0.000 0.623 112 A CB -0.763 18.063 19.000 -0.289 0.000 0.818 112 A HN 0.575 nan 8.150 nan 0.000 0.443 113 A N -1.530 121.239 122.820 -0.086 0.000 1.930 113 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 113 A C 2.104 179.596 177.584 -0.152 0.000 1.175 113 A CA 1.569 53.550 52.037 -0.094 0.000 0.627 113 A CB -0.913 18.016 19.000 -0.117 0.000 0.815 113 A HN 0.755 nan 8.150 nan 0.000 0.443 114 H N -1.511 117.337 119.070 -0.369 0.000 2.352 114 H HA -0.122 4.432 4.556 -0.003 0.000 0.299 114 H C 0.940 175.920 175.328 -0.580 0.000 1.097 114 H CA 1.822 57.471 56.048 -0.665 0.000 1.311 114 H CB -0.132 28.789 29.762 -1.400 0.000 1.377 114 H HN 0.474 nan 8.280 nan 0.000 0.504 115 F N 0.896 120.765 119.950 -0.135 0.000 2.765 115 F HA 0.313 4.838 4.527 -0.003 0.000 0.302 115 F C 1.389 177.178 175.800 -0.017 0.000 1.111 115 F CA 0.266 58.239 58.000 -0.047 0.000 1.359 115 F CB -0.204 38.922 39.000 0.210 0.000 1.097 115 F HN 0.094 nan 8.300 nan 0.000 0.577 116 A N 0.207 123.078 122.820 0.084 0.000 2.546 116 A HA 0.382 4.701 4.320 -0.003 0.000 0.243 116 A C 1.631 179.231 177.584 0.027 0.000 1.063 116 A CA 0.851 52.931 52.037 0.073 0.000 0.757 116 A CB -0.731 18.279 19.000 0.017 0.000 0.991 116 A HN 0.946 nan 8.150 nan 0.000 0.503 117 G N 1.505 110.334 108.800 0.048 0.000 2.205 117 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.261 117 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.261 117 G C 0.580 175.494 174.900 0.024 0.000 0.980 117 G CA 0.883 45.997 45.100 0.024 0.000 0.632 117 G HN 0.855 nan 8.290 nan 0.000 0.533 118 Q N -1.002 118.827 119.800 0.049 0.000 2.245 118 Q HA 0.493 4.831 4.340 -0.003 0.000 0.236 118 Q C 0.308 176.320 176.000 0.019 0.000 0.842 118 Q CA 0.300 56.136 55.803 0.053 0.000 0.945 118 Q CB 1.909 30.712 28.738 0.108 0.000 1.122 118 Q HN 0.383 nan 8.270 nan 0.000 0.506 119 V N 1.100 121.008 119.914 -0.010 0.000 2.680 119 V HA 0.173 4.291 4.120 -0.003 0.000 0.309 119 V C 0.468 176.513 176.094 -0.082 0.000 1.052 119 V CA -0.530 61.679 62.300 -0.151 0.000 0.908 119 V CB 2.117 33.690 31.823 -0.416 0.000 1.001 119 V HN 0.042 nan 8.190 nan 0.000 0.431 120 K N 1.854 122.212 120.400 -0.070 0.000 2.262 120 K HA 0.139 4.457 4.320 -0.003 0.000 0.200 120 K C 0.427 177.075 176.600 0.079 0.000 1.049 120 K CA 1.024 57.327 56.287 0.026 0.000 0.979 120 K CB 0.381 32.912 32.500 0.052 0.000 0.773 120 K HN 0.869 nan 8.250 nan 0.000 0.474 121 S N -1.911 113.793 115.700 0.008 0.000 2.595 121 S HA 0.437 4.905 4.470 -0.003 0.000 0.270 121 S C -1.811 172.718 174.600 -0.117 0.000 1.145 121 S CA -1.171 57.143 58.200 0.191 0.000 0.825 121 S CB 0.534 64.022 63.200 0.481 0.000 1.107 121 S HN 0.241 nan 8.310 nan 0.000 0.461 122 W N 0.450 121.826 121.300 0.128 0.000 2.915 122 W HA 0.467 5.125 4.660 -0.002 0.000 0.337 122 W C -1.234 175.283 176.519 -0.003 0.000 1.102 122 W CA -0.347 56.925 57.345 -0.121 0.000 1.224 122 W CB 1.568 30.989 29.460 -0.065 0.000 1.416 122 W HN 0.579 nan 8.180 nan 0.000 0.503 123 D N 2.515 122.973 120.400 0.096 0.000 2.367 123 D HA 0.063 4.701 4.640 -0.003 0.000 0.255 123 D C 1.047 177.409 176.300 0.103 0.000 1.300 123 D CA 0.292 54.388 54.000 0.160 0.000 0.959 123 D CB 1.231 42.080 40.800 0.083 0.000 1.064 123 D HN 0.082 nan 8.370 nan 0.000 0.509 124 V N 2.301 122.206 119.914 -0.016 0.000 2.283 124 V HA -0.096 4.022 4.120 -0.003 0.000 0.243 124 V C 1.029 176.969 176.094 -0.257 0.000 1.039 124 V CA 0.974 63.086 62.300 -0.313 0.000 1.016 124 V CB 0.151 31.439 31.823 -0.890 0.000 0.650 124 V HN 0.286 nan 8.190 nan 0.000 0.449 125 V N 0.742 120.570 119.914 -0.144 0.000 2.656 125 V HA 0.498 4.616 4.120 -0.003 0.000 0.307 125 V C -0.820 175.229 176.094 -0.074 0.000 1.051 125 V CA -0.755 61.576 62.300 0.052 0.000 0.893 125 V CB 1.808 33.814 31.823 0.305 0.000 0.999 125 V HN 0.438 nan 8.190 nan 0.000 0.426 126 N N 2.340 120.975 118.700 -0.109 0.000 2.342 126 N HA 0.391 5.129 4.740 -0.003 0.000 0.293 126 N C -0.205 175.282 175.510 -0.039 0.000 1.026 126 N CA -0.398 52.426 53.050 -0.377 0.000 0.857 126 N CB 1.241 39.175 38.487 -0.923 0.000 1.256 126 N HN 0.767 nan 8.380 nan 0.000 0.484 127 E N 1.073 121.276 120.200 0.005 0.000 2.416 127 E HA -0.230 4.118 4.350 -0.003 0.000 0.249 127 E C -0.058 176.816 176.600 0.457 0.000 1.124 127 E CA 0.574 57.170 56.400 0.327 0.000 0.732 127 E CB -1.513 28.584 29.700 0.660 0.000 1.286 127 E HN 0.616 nan 8.360 nan 0.000 0.394 128 A N -0.016 123.118 122.820 0.522 0.000 2.167 128 A HA 0.096 4.414 4.320 -0.003 0.000 0.214 128 A C 0.987 178.772 177.584 0.335 0.000 1.151 128 A CA 0.381 52.745 52.037 0.545 0.000 0.735 128 A CB 0.179 19.558 19.000 0.632 0.000 0.802 128 A HN 0.272 nan 8.150 nan 0.000 0.467 129 L N -0.575 120.763 121.223 0.192 0.000 2.350 129 L HA 0.361 4.699 4.340 -0.003 0.000 0.275 129 L C 0.207 177.093 176.870 0.027 0.000 1.099 129 L CA -0.878 53.971 54.840 0.015 0.000 0.808 129 L CB 0.777 42.792 42.059 -0.073 0.000 1.149 129 L HN 0.367 nan 8.230 nan 0.000 0.442 130 F N 2.982 122.878 119.950 -0.090 0.000 2.563 130 F HA 0.076 4.601 4.527 -0.003 0.000 0.363 130 F C 0.224 175.978 175.800 -0.076 0.000 1.123 130 F CA 0.250 58.207 58.000 -0.071 0.000 1.307 130 F CB 0.386 39.345 39.000 -0.069 0.000 1.115 130 F HN 0.420 nan 8.300 nan 0.000 0.592 131 D N 3.706 123.479 120.400 -1.045 0.000 2.736 131 D HA 0.134 4.773 4.640 -0.003 0.000 0.243 131 D C 0.189 175.907 176.300 -0.971 0.000 1.304 131 D CA -0.248 53.291 54.000 -0.768 0.000 0.934 131 D CB 2.135 42.742 40.800 -0.321 0.000 1.382 131 D HN 0.603 nan 8.370 nan 0.000 0.571 132 S N 1.802 117.080 115.700 -0.704 0.000 2.420 132 S HA -0.145 4.324 4.470 -0.003 0.000 0.237 132 S C 1.380 175.892 174.600 -0.147 0.000 1.023 132 S CA 1.392 59.422 58.200 -0.283 0.000 0.991 132 S CB 0.174 63.384 63.200 0.017 0.000 0.792 132 S HN 0.592 nan 8.310 nan 0.000 0.488 133 A N 0.316 123.063 122.820 -0.121 0.000 2.574 133 A HA 0.427 4.745 4.320 -0.003 0.000 0.283 133 A C 0.129 177.729 177.584 0.026 0.000 1.270 133 A CA -0.253 51.766 52.037 -0.030 0.000 0.945 133 A CB 0.225 19.210 19.000 -0.025 0.000 1.127 133 A HN 0.258 nan 8.150 nan 0.000 0.522 134 D N -0.422 119.969 120.400 -0.015 0.000 2.826 134 D HA 0.197 4.835 4.640 -0.003 0.000 0.239 134 D C -1.641 174.650 176.300 -0.014 0.000 1.329 134 D CA -0.042 53.999 54.000 0.068 0.000 0.854 134 D CB 0.316 41.264 40.800 0.246 0.000 1.494 134 D HN -0.013 nan 8.370 nan 0.000 0.540 135 D N 2.781 123.171 120.400 -0.016 0.000 2.613 135 D HA 0.269 4.907 4.640 -0.003 0.000 0.312 135 D C -1.606 174.731 176.300 0.062 0.000 1.202 135 D CA -1.955 52.050 54.000 0.007 0.000 0.825 135 D CB 1.523 42.359 40.800 0.060 0.000 1.113 135 D HN 0.105 nan 8.370 nan 0.000 0.502 136 P HA -0.122 nan 4.420 nan 0.000 0.219 136 P C 0.680 178.017 177.300 0.062 0.000 1.146 136 P CA 0.852 63.998 63.100 0.077 0.000 0.808 136 P CB 0.514 32.279 31.700 0.109 0.000 0.779 137 D N -0.273 120.162 120.400 0.058 0.000 2.264 137 D HA -0.053 4.585 4.640 -0.003 0.000 0.208 137 D C 1.554 177.881 176.300 0.045 0.000 0.966 137 D CA 1.476 55.501 54.000 0.042 0.000 0.864 137 D CB -0.484 40.336 40.800 0.032 0.000 0.933 137 D HN 0.230 nan 8.370 nan 0.000 0.499 138 G N 1.391 110.231 108.800 0.066 0.000 2.179 138 G HA2 -0.356 3.603 3.960 -0.003 0.000 0.257 138 G HA3 -0.356 3.603 3.960 -0.003 0.000 0.257 138 G C 0.960 175.895 174.900 0.058 0.000 1.010 138 G CA 0.341 45.480 45.100 0.065 0.000 0.736 138 G HN 0.348 nan 8.290 nan 0.000 0.513 139 R N -0.253 120.286 120.500 0.064 0.000 2.365 139 R HA 0.455 4.793 4.340 -0.003 0.000 0.223 139 R C 1.548 177.846 176.300 -0.004 0.000 0.899 139 R CA 0.528 56.644 56.100 0.025 0.000 1.059 139 R CB 0.528 30.834 30.300 0.009 0.000 1.086 139 R HN 1.447 nan 8.270 nan 0.000 0.522 140 G N 0.865 109.701 108.800 0.060 0.000 2.828 140 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.463 140 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.463 140 G C -0.553 174.022 174.900 -0.542 0.000 1.394 140 G CA -0.347 44.655 45.100 -0.162 0.000 0.862 140 G HN 0.148 nan 8.290 nan 0.000 0.540 141 S N -0.188 114.825 115.700 -1.146 0.000 2.474 141 S HA 0.610 5.078 4.470 -0.003 0.000 0.276 141 S C 0.678 175.032 174.600 -0.409 0.000 1.227 141 S CA 0.698 58.255 58.200 -1.072 0.000 1.050 141 S CB 0.374 62.860 63.200 -1.190 0.000 0.939 141 S HN 2.094 nan 8.310 nan 0.000 0.490 142 A N 5.474 128.147 122.820 -0.245 0.000 2.736 142 A HA 0.455 4.774 4.320 -0.003 0.000 0.335 142 A C 0.726 178.352 177.584 0.071 0.000 1.446 142 A CA -0.559 51.420 52.037 -0.096 0.000 1.028 142 A CB -0.638 18.261 19.000 -0.169 0.000 1.154 142 A HN 0.999 nan 8.150 nan 0.000 0.507 143 N N 0.949 119.681 118.700 0.053 0.000 2.735 143 N HA -0.221 4.517 4.740 -0.003 0.000 0.248 143 N C 1.010 176.613 175.510 0.156 0.000 1.083 143 N CA 2.337 55.464 53.050 0.127 0.000 0.703 143 N CB -1.135 37.475 38.487 0.205 0.000 1.005 143 N HN 1.913 nan 8.380 nan 0.000 0.550 144 G N -2.650 106.165 108.800 0.024 0.000 2.194 144 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.236 144 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.236 144 G C -0.141 174.688 174.900 -0.118 0.000 0.987 144 G CA 0.316 45.376 45.100 -0.067 0.000 0.635 144 G HN 0.421 nan 8.290 nan 0.000 0.520 145 Y N 0.724 121.019 120.300 -0.008 0.000 2.352 145 Y HA 0.650 5.198 4.550 -0.003 0.000 0.326 145 Y C 0.977 176.818 175.900 -0.098 0.000 1.166 145 Y CA -0.841 57.246 58.100 -0.022 0.000 1.182 145 Y CB 0.922 39.366 38.460 -0.027 0.000 1.216 145 Y HN 0.188 nan 8.280 nan 0.000 0.474 146 R N 2.259 122.853 120.500 0.156 0.000 2.389 146 R HA 0.112 4.450 4.340 -0.003 0.000 0.295 146 R C -0.636 175.606 176.300 -0.096 0.000 1.075 146 R CA -0.175 55.983 56.100 0.097 0.000 1.005 146 R CB 0.435 30.787 30.300 0.087 0.000 0.987 146 R HN 0.775 nan 8.270 nan 0.000 0.452 147 Q N 2.832 122.546 119.800 -0.143 0.000 3.207 147 Q HA 0.078 4.416 4.340 -0.003 0.000 0.335 147 Q C 0.102 176.114 176.000 0.020 0.000 1.374 147 Q CA -0.329 55.364 55.803 -0.183 0.000 1.023 147 Q CB 0.650 29.303 28.738 -0.140 0.000 1.576 147 Q HN 0.664 nan 8.270 nan 0.000 0.515 148 S N -1.412 114.337 115.700 0.083 0.000 2.606 148 S HA 0.054 4.522 4.470 -0.003 0.000 0.257 148 S C 1.230 175.819 174.600 -0.018 0.000 1.327 148 S CA -0.624 57.621 58.200 0.075 0.000 0.984 148 S CB 1.170 64.505 63.200 0.226 0.000 0.941 148 S HN 0.295 nan 8.310 nan 0.000 0.576 149 V N 0.781 120.580 119.914 -0.192 0.000 2.490 149 V HA -0.091 4.027 4.120 -0.003 0.000 0.250 149 V C 1.771 177.607 176.094 -0.429 0.000 1.061 149 V CA 1.867 63.959 62.300 -0.348 0.000 1.064 149 V CB -1.194 30.380 31.823 -0.415 0.000 0.670 149 V HN 0.796 nan 8.190 nan 0.000 0.461 150 F N -0.776 119.138 119.950 -0.060 0.000 2.113 150 F HA -0.090 4.435 4.527 -0.003 0.000 0.297 150 F C 2.259 177.829 175.800 -0.384 0.000 1.103 150 F CA 2.076 59.929 58.000 -0.245 0.000 1.248 150 F CB -1.286 37.318 39.000 -0.660 0.000 0.999 150 F HN 0.263 nan 8.300 nan 0.000 0.475 151 Y N 1.226 121.345 120.300 -0.301 0.000 2.181 151 Y HA -0.184 4.365 4.550 -0.003 0.000 0.288 151 Y C 2.531 178.441 175.900 0.017 0.000 1.146 151 Y CA 1.545 59.655 58.100 0.017 0.000 1.164 151 Y CB -0.306 38.239 38.460 0.143 0.000 0.982 151 Y HN -0.119 nan 8.280 nan 0.000 0.515 152 R N -0.431 120.143 120.500 0.125 0.000 2.075 152 R HA -0.162 4.177 4.340 -0.003 0.000 0.232 152 R C 2.237 178.451 176.300 -0.143 0.000 1.126 152 R CA 1.514 57.620 56.100 0.010 0.000 0.963 152 R CB -0.324 29.952 30.300 -0.040 0.000 0.858 152 R HN 0.427 nan 8.270 nan 0.000 0.435 153 Q N -0.499 119.132 119.800 -0.281 0.000 2.230 153 Q HA -0.062 4.276 4.340 -0.003 0.000 0.202 153 Q C 1.494 177.331 176.000 -0.272 0.000 0.963 153 Q CA 1.149 56.693 55.803 -0.432 0.000 0.866 153 Q CB 0.148 28.221 28.738 -1.108 0.000 0.931 153 Q HN 0.303 nan 8.270 nan 0.000 0.452 154 F N -0.225 119.585 119.950 -0.234 0.000 2.776 154 F HA 0.190 4.716 4.527 -0.003 0.000 0.300 154 F C 1.336 177.020 175.800 -0.194 0.000 1.116 154 F CA 0.557 58.465 58.000 -0.154 0.000 1.375 154 F CB 0.235 39.197 39.000 -0.065 0.000 1.109 154 F HN 0.107 nan 8.300 nan 0.000 0.585 155 G N 0.867 109.600 108.800 -0.111 0.000 2.338 155 G HA2 0.117 4.075 3.960 -0.003 0.000 0.296 155 G HA3 0.117 4.075 3.960 -0.003 0.000 0.296 155 G C 0.535 175.244 174.900 -0.317 0.000 1.040 155 G CA 0.268 45.258 45.100 -0.185 0.000 1.004 155 G HN 1.046 nan 8.290 nan 0.000 0.509 156 G N -1.346 107.041 108.800 -0.689 0.000 2.346 156 G HA2 0.485 4.443 3.960 -0.003 0.000 0.294 156 G HA3 0.485 4.443 3.960 -0.003 0.000 0.294 156 G C -1.889 172.619 174.900 -0.654 0.000 1.294 156 G CA 0.192 44.732 45.100 -0.933 0.000 0.962 156 G HN 0.529 nan 8.290 nan 0.000 0.508 157 P HA 0.105 nan 4.420 nan 0.000 0.245 157 P C 0.962 178.091 177.300 -0.284 0.000 1.212 157 P CA 0.905 63.810 63.100 -0.326 0.000 0.774 157 P CB 0.495 31.810 31.700 -0.641 0.000 0.999 158 E N 1.140 121.250 120.200 -0.151 0.000 2.265 158 E HA -0.220 4.128 4.350 -0.003 0.000 0.196 158 E C 1.857 178.335 176.600 -0.204 0.000 0.996 158 E CA 1.015 57.366 56.400 -0.082 0.000 0.832 158 E CB -1.234 28.514 29.700 0.080 0.000 0.756 158 E HN 0.423 nan 8.360 nan 0.000 0.491 159 Y N -0.795 119.168 120.300 -0.562 0.000 2.315 159 Y HA -0.099 4.449 4.550 -0.003 0.000 0.288 159 Y C 1.794 177.559 175.900 -0.225 0.000 1.154 159 Y CA 1.235 58.708 58.100 -1.044 0.000 1.229 159 Y CB -0.536 37.214 38.460 -1.183 0.000 0.980 159 Y HN 0.042 nan 8.280 nan 0.000 0.540 160 I N 0.994 121.149 120.570 -0.693 0.000 2.163 160 I HA -0.234 3.934 4.170 -0.003 0.000 0.240 160 I C 1.773 177.944 176.117 0.090 0.000 1.081 160 I CA 1.705 62.823 61.300 -0.303 0.000 1.353 160 I CB -0.525 37.284 38.000 -0.318 0.000 1.054 160 I HN 0.174 nan 8.210 nan 0.000 0.407 161 D N 0.806 121.207 120.400 0.002 0.000 2.116 161 D HA -0.261 4.377 4.640 -0.003 0.000 0.193 161 D C 2.013 178.404 176.300 0.153 0.000 0.998 161 D CA 1.386 55.433 54.000 0.079 0.000 0.836 161 D CB -0.230 40.583 40.800 0.021 0.000 0.951 161 D HN 0.288 nan 8.370 nan 0.000 0.449 162 E N 0.455 120.734 120.200 0.132 0.000 2.077 162 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 162 E C 1.894 178.631 176.600 0.229 0.000 0.989 162 E CA 1.371 57.902 56.400 0.217 0.000 0.800 162 E CB -0.341 29.553 29.700 0.322 0.000 0.746 162 E HN 0.223 nan 8.360 nan 0.000 0.452 163 A N -0.361 122.594 122.820 0.225 0.000 1.902 163 A HA -0.125 4.194 4.320 -0.003 0.000 0.217 163 A C 2.074 179.617 177.584 -0.069 0.000 1.181 163 A CA 1.419 53.480 52.037 0.040 0.000 0.623 163 A CB -0.941 18.057 19.000 -0.003 0.000 0.818 163 A HN 0.368 nan 8.150 nan 0.000 0.443 164 F N -0.211 119.755 119.950 0.026 0.000 2.102 164 F HA -0.122 4.403 4.527 -0.003 0.000 0.298 164 F C 2.633 178.440 175.800 0.012 0.000 1.105 164 F CA 1.787 59.797 58.000 0.016 0.000 1.239 164 F CB -0.279 38.732 39.000 0.019 0.000 0.991 164 F HN 0.091 nan 8.300 nan 0.000 0.474 165 R N -0.022 120.601 120.500 0.205 0.000 2.081 165 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 165 R C 2.288 178.634 176.300 0.076 0.000 1.131 165 R CA 1.445 57.620 56.100 0.126 0.000 0.960 165 R CB -0.332 30.035 30.300 0.113 0.000 0.856 165 R HN 0.282 nan 8.270 nan 0.000 0.436 166 R N -0.053 120.480 120.500 0.055 0.000 2.115 166 R HA 0.008 4.346 4.340 -0.003 0.000 0.226 166 R C 2.273 178.544 176.300 -0.048 0.000 1.100 166 R CA 1.068 57.172 56.100 0.007 0.000 0.980 166 R CB -0.223 30.077 30.300 -0.000 0.000 0.875 166 R HN 0.182 nan 8.270 nan 0.000 0.445 167 A N 1.496 124.264 122.820 -0.086 0.000 1.898 167 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 167 A C 2.160 179.724 177.584 -0.033 0.000 1.181 167 A CA 1.420 53.377 52.037 -0.133 0.000 0.620 167 A CB -0.353 18.511 19.000 -0.227 0.000 0.819 167 A HN 0.119 nan 8.150 nan 0.000 0.442 168 R N 0.325 120.841 120.500 0.027 0.000 2.091 168 R HA -0.060 4.278 4.340 -0.003 0.000 0.238 168 R C 2.096 178.417 176.300 0.035 0.000 1.136 168 R CA 2.097 58.231 56.100 0.057 0.000 0.959 168 R CB -0.844 29.505 30.300 0.081 0.000 0.856 168 R HN 0.379 nan 8.270 nan 0.000 0.437 169 A N -0.009 122.825 122.820 0.023 0.000 1.930 169 A HA 0.042 4.360 4.320 -0.003 0.000 0.217 169 A C 2.334 179.918 177.584 0.000 0.000 1.175 169 A CA 1.607 53.653 52.037 0.015 0.000 0.627 169 A CB -0.902 18.107 19.000 0.015 0.000 0.815 169 A HN 0.500 nan 8.150 nan 0.000 0.443 170 A N -1.396 121.413 122.820 -0.018 0.000 1.968 170 A HA 0.105 4.423 4.320 -0.003 0.000 0.217 170 A C 0.846 178.423 177.584 -0.011 0.000 1.169 170 A CA 1.538 53.554 52.037 -0.034 0.000 0.638 170 A CB -0.011 18.944 19.000 -0.074 0.000 0.812 170 A HN 0.386 nan 8.150 nan 0.000 0.446 171 D N -1.915 118.496 120.400 0.017 0.000 2.381 171 D HA 0.221 4.859 4.640 -0.003 0.000 0.245 171 D C -2.357 173.986 176.300 0.071 0.000 1.297 171 D CA -1.426 52.608 54.000 0.057 0.000 0.931 171 D CB 1.272 42.142 40.800 0.118 0.000 1.334 171 D HN 0.021 nan 8.370 nan 0.000 0.535 172 P HA -0.058 nan 4.420 nan 0.000 0.237 172 P C 1.044 178.384 177.300 0.066 0.000 1.178 172 P CA 0.698 63.831 63.100 0.056 0.000 0.766 172 P CB 0.091 31.814 31.700 0.039 0.000 0.876 173 T N -3.675 110.923 114.554 0.074 0.000 3.081 173 T HA 0.331 4.680 4.350 -0.003 0.000 0.255 173 T C 1.026 175.789 174.700 0.105 0.000 1.113 173 T CA -0.055 62.091 62.100 0.077 0.000 1.082 173 T CB -0.368 68.538 68.868 0.063 0.000 0.939 173 T HN 0.048 nan 8.240 nan 0.000 0.506 174 A N 1.374 124.281 122.820 0.144 0.000 2.340 174 A HA 0.471 4.789 4.320 -0.003 0.000 0.268 174 A C 0.010 177.708 177.584 0.191 0.000 1.100 174 A CA -0.670 51.484 52.037 0.195 0.000 0.803 174 A CB 0.261 19.456 19.000 0.324 0.000 1.043 174 A HN 0.553 nan 8.150 nan 0.000 0.488 175 E N 1.163 121.490 120.200 0.211 0.000 2.259 175 E HA 0.337 4.685 4.350 -0.003 0.000 0.281 175 E C -1.076 175.669 176.600 0.242 0.000 1.037 175 E CA -0.004 56.506 56.400 0.183 0.000 0.854 175 E CB 0.804 30.655 29.700 0.252 0.000 1.051 175 E HN 0.500 nan 8.360 nan 0.000 0.409 176 L N 4.549 125.845 121.223 0.122 0.000 2.265 176 L HA 0.375 4.713 4.340 -0.003 0.000 0.289 176 L C -0.784 176.201 176.870 0.193 0.000 1.033 176 L CA -0.694 54.297 54.840 0.252 0.000 0.814 176 L CB 0.161 42.417 42.059 0.328 0.000 1.203 176 L HN 0.490 nan 8.230 nan 0.000 0.423 177 Y N 1.672 122.209 120.300 0.395 0.000 2.420 177 Y HA 0.326 4.875 4.550 -0.003 0.000 0.334 177 Y C -0.292 175.874 175.900 0.442 0.000 1.094 177 Y CA -0.518 57.806 58.100 0.374 0.000 1.126 177 Y CB 1.724 40.349 38.460 0.276 0.000 1.217 177 Y HN 0.354 nan 8.280 nan 0.000 0.462 178 Y N 3.202 123.804 120.300 0.503 0.000 2.326 178 Y HA 0.400 4.948 4.550 -0.003 0.000 0.337 178 Y C -0.817 175.198 175.900 0.192 0.000 1.023 178 Y CA -0.842 57.478 58.100 0.367 0.000 1.143 178 Y CB 0.566 39.171 38.460 0.241 0.000 1.183 178 Y HN 0.695 nan 8.280 nan 0.000 0.485 179 N N 4.085 122.306 118.700 -0.799 0.000 2.314 179 N HA 0.445 5.183 4.740 -0.003 0.000 0.304 179 N C -1.981 173.145 175.510 -0.640 0.000 1.073 179 N CA -0.349 52.392 53.050 -0.515 0.000 0.822 179 N CB 1.406 39.730 38.487 -0.271 0.000 1.280 179 N HN 0.766 nan 8.380 nan 0.000 0.489 180 D N 0.141 120.341 120.400 -0.333 0.000 2.671 180 D HA 0.316 4.955 4.640 -0.003 0.000 0.273 180 D C -1.463 174.831 176.300 -0.010 0.000 1.264 180 D CA -0.335 53.576 54.000 -0.149 0.000 0.788 180 D CB 0.986 41.721 40.800 -0.108 0.000 1.324 180 D HN 0.320 nan 8.370 nan 0.000 0.424 181 F N 0.294 120.235 119.950 -0.014 0.000 2.523 181 F HA 0.573 5.098 4.527 -0.003 0.000 0.329 181 F C 1.028 176.878 175.800 0.083 0.000 1.061 181 F CA -0.700 57.337 58.000 0.061 0.000 0.967 181 F CB 0.694 39.784 39.000 0.150 0.000 1.218 181 F HN 0.257 nan 8.300 nan 0.000 0.480 182 N N -1.194 117.638 118.700 0.219 0.000 2.936 182 N HA -0.227 4.512 4.740 -0.003 0.000 0.236 182 N C 1.008 176.554 175.510 0.059 0.000 0.930 182 N CA 1.728 54.853 53.050 0.125 0.000 0.966 182 N CB -1.735 36.788 38.487 0.059 0.000 1.090 182 N HN 0.984 nan 8.380 nan 0.000 0.592 183 T N -1.253 113.330 114.554 0.048 0.000 3.113 183 T HA -0.075 4.273 4.350 -0.003 0.000 0.263 183 T C 1.384 176.257 174.700 0.288 0.000 1.143 183 T CA 1.216 63.367 62.100 0.084 0.000 1.090 183 T CB 0.032 68.852 68.868 -0.079 0.000 0.922 183 T HN 0.463 nan 8.240 nan 0.000 0.521 184 E N 1.801 122.179 120.200 0.298 0.000 2.478 184 E HA -0.045 4.303 4.350 -0.003 0.000 0.194 184 E C 1.250 177.879 176.600 0.048 0.000 1.045 184 E CA 0.390 56.903 56.400 0.188 0.000 0.868 184 E CB -0.220 29.547 29.700 0.112 0.000 0.885 184 E HN 0.663 nan 8.360 nan 0.000 0.505 185 E N 0.899 121.130 120.200 0.051 0.000 2.358 185 E HA -0.077 4.271 4.350 -0.003 0.000 0.195 185 E C 0.183 176.785 176.600 0.003 0.000 1.010 185 E CA 0.371 56.763 56.400 -0.013 0.000 0.856 185 E CB -0.202 29.537 29.700 0.066 0.000 0.795 185 E HN 0.154 nan 8.360 nan 0.000 0.504 186 N N -0.452 118.271 118.700 0.038 0.000 2.815 186 N HA -0.132 4.606 4.740 -0.003 0.000 0.249 186 N C -0.317 175.216 175.510 0.038 0.000 1.114 186 N CA 0.819 53.890 53.050 0.034 0.000 0.717 186 N CB -1.115 37.378 38.487 0.010 0.000 1.074 186 N HN 0.308 nan 8.380 nan 0.000 0.555 187 G N -1.306 107.522 108.800 0.047 0.000 3.175 187 G HA2 0.677 4.635 3.960 -0.003 0.000 0.153 187 G HA3 0.677 4.635 3.960 -0.003 0.000 0.153 187 G C 1.015 175.935 174.900 0.034 0.000 1.216 187 G CA 0.219 45.347 45.100 0.047 0.000 0.943 187 G HN 0.432 nan 8.290 nan 0.000 0.611 188 A N -0.483 122.358 122.820 0.034 0.000 1.933 188 A HA -0.000 4.318 4.320 -0.003 0.000 0.218 188 A C 2.153 179.743 177.584 0.008 0.000 1.175 188 A CA 2.245 54.297 52.037 0.025 0.000 0.628 188 A CB -0.450 18.573 19.000 0.040 0.000 0.814 188 A HN 0.491 nan 8.150 nan 0.000 0.444 189 K N -1.024 119.377 120.400 0.001 0.000 2.103 189 K HA -0.086 4.232 4.320 -0.003 0.000 0.204 189 K C 1.983 178.562 176.600 -0.035 0.000 1.052 189 K CA 1.529 57.795 56.287 -0.036 0.000 0.945 189 K CB -0.203 32.251 32.500 -0.075 0.000 0.722 189 K HN 0.467 nan 8.250 nan 0.000 0.443 190 T N 0.358 114.913 114.554 0.002 0.000 2.720 190 T HA -0.129 4.220 4.350 -0.003 0.000 0.268 190 T C 1.700 176.399 174.700 -0.002 0.000 1.037 190 T CA 1.887 64.000 62.100 0.022 0.000 1.144 190 T CB -0.358 68.545 68.868 0.058 0.000 0.864 190 T HN 0.320 nan 8.240 nan 0.000 0.444 191 T N 1.984 116.535 114.554 -0.006 0.000 2.746 191 T HA -0.039 4.310 4.350 -0.003 0.000 0.267 191 T C 2.401 177.072 174.700 -0.049 0.000 1.039 191 T CA 1.183 63.273 62.100 -0.017 0.000 1.142 191 T CB -0.554 68.309 68.868 -0.007 0.000 0.866 191 T HN 0.443 nan 8.240 nan 0.000 0.444 192 A N 1.101 123.878 122.820 -0.071 0.000 1.972 192 A HA -0.008 4.310 4.320 -0.003 0.000 0.219 192 A C 2.227 179.699 177.584 -0.187 0.000 1.169 192 A CA 1.199 53.153 52.037 -0.139 0.000 0.635 192 A CB -0.726 18.182 19.000 -0.152 0.000 0.810 192 A HN 0.420 nan 8.150 nan 0.000 0.446 193 L N -0.191 120.950 121.223 -0.137 0.000 2.056 193 L HA -0.094 4.244 4.340 -0.003 0.000 0.207 193 L C 2.361 179.156 176.870 -0.124 0.000 1.078 193 L CA 1.825 56.578 54.840 -0.145 0.000 0.749 193 L CB -0.507 41.496 42.059 -0.094 0.000 0.901 193 L HN 0.139 nan 8.230 nan 0.000 0.433 194 V N 0.206 120.077 119.914 -0.072 0.000 2.287 194 V HA -0.361 3.757 4.120 -0.003 0.000 0.248 194 V C 2.438 178.492 176.094 -0.066 0.000 1.053 194 V CA 2.311 64.580 62.300 -0.051 0.000 1.027 194 V CB -0.952 30.858 31.823 -0.023 0.000 0.646 194 V HN 0.646 nan 8.190 nan 0.000 0.447 195 N N -0.312 118.344 118.700 -0.074 0.000 2.120 195 N HA -0.184 4.554 4.740 -0.003 0.000 0.188 195 N C 2.036 177.513 175.510 -0.056 0.000 1.024 195 N CA 1.463 54.482 53.050 -0.052 0.000 0.852 195 N CB -0.033 38.428 38.487 -0.044 0.000 1.003 195 N HN 0.468 nan 8.380 nan 0.000 0.424 196 L N 0.861 122.000 121.223 -0.140 0.000 1.989 196 L HA -0.158 4.180 4.340 -0.003 0.000 0.211 196 L C 2.111 178.884 176.870 -0.161 0.000 1.071 196 L CA 1.181 55.932 54.840 -0.149 0.000 0.749 196 L CB -0.244 41.592 42.059 -0.371 0.000 0.890 196 L HN 0.009 nan 8.230 nan 0.000 0.431 197 V N -0.441 119.361 119.914 -0.187 0.000 2.358 197 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 197 V C 2.451 178.476 176.094 -0.114 0.000 1.047 197 V CA 1.789 63.988 62.300 -0.168 0.000 1.035 197 V CB -0.541 31.206 31.823 -0.127 0.000 0.658 197 V HN 0.522 nan 8.190 nan 0.000 0.452 198 Q N 0.743 120.496 119.800 -0.078 0.000 2.096 198 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 198 Q C 2.327 178.297 176.000 -0.051 0.000 0.982 198 Q CA 2.153 57.924 55.803 -0.054 0.000 0.850 198 Q CB -0.460 28.257 28.738 -0.035 0.000 0.901 198 Q HN 0.590 nan 8.270 nan 0.000 0.422 199 R N -0.514 119.961 120.500 -0.041 0.000 2.081 199 R HA -0.127 4.211 4.340 -0.003 0.000 0.235 199 R C 2.155 178.419 176.300 -0.060 0.000 1.131 199 R CA 1.544 57.626 56.100 -0.029 0.000 0.960 199 R CB -0.382 29.924 30.300 0.010 0.000 0.856 199 R HN 0.379 nan 8.270 nan 0.000 0.436 200 L N 0.721 121.884 121.223 -0.100 0.000 2.046 200 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 200 L C 2.516 179.312 176.870 -0.123 0.000 1.077 200 L CA 1.207 55.962 54.840 -0.142 0.000 0.747 200 L CB -0.471 41.439 42.059 -0.248 0.000 0.896 200 L HN 0.285 nan 8.230 nan 0.000 0.432 201 L N -0.387 120.771 121.223 -0.109 0.000 2.046 201 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 201 L C 2.331 179.167 176.870 -0.057 0.000 1.077 201 L CA 0.976 55.766 54.840 -0.083 0.000 0.747 201 L CB -0.683 41.334 42.059 -0.071 0.000 0.896 201 L HN 0.335 nan 8.230 nan 0.000 0.432 202 N N 0.536 119.207 118.700 -0.048 0.000 2.223 202 N HA -0.172 4.566 4.740 -0.003 0.000 0.185 202 N C 1.286 176.778 175.510 -0.030 0.000 1.016 202 N CA 1.265 54.295 53.050 -0.033 0.000 0.863 202 N CB -0.489 37.983 38.487 -0.026 0.000 0.983 202 N HN 0.480 nan 8.380 nan 0.000 0.429 203 N N -0.296 118.381 118.700 -0.038 0.000 2.398 203 N HA 0.083 4.822 4.740 -0.003 0.000 0.188 203 N C 0.541 176.034 175.510 -0.027 0.000 1.122 203 N CA 0.247 53.279 53.050 -0.030 0.000 0.866 203 N CB 0.371 38.839 38.487 -0.032 0.000 0.970 203 N HN 0.182 nan 8.380 nan 0.000 0.462 204 G N 1.083 109.861 108.800 -0.036 0.000 2.198 204 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.260 204 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.260 204 G C 0.038 174.917 174.900 -0.035 0.000 1.025 204 G CA -0.105 44.976 45.100 -0.031 0.000 0.769 204 G HN 0.141 nan 8.290 nan 0.000 0.507 205 V N 1.695 121.570 119.914 -0.064 0.000 2.614 205 V HA 0.336 4.455 4.120 -0.003 0.000 0.291 205 V C -0.783 175.255 176.094 -0.094 0.000 1.049 205 V CA -0.663 61.594 62.300 -0.072 0.000 1.038 205 V CB 1.384 33.125 31.823 -0.137 0.000 0.980 205 V HN 0.268 nan 8.190 nan 0.000 0.481 206 P HA 0.201 nan 4.420 nan 0.000 0.230 206 P C -0.297 177.001 177.300 -0.003 0.000 1.791 206 P CA 0.193 63.297 63.100 0.007 0.000 1.020 206 P CB 0.007 31.753 31.700 0.075 0.000 1.977 207 I N 0.973 121.406 120.570 -0.228 0.000 2.342 207 I HA 0.144 4.313 4.170 -0.003 0.000 0.291 207 I C 0.517 176.547 176.117 -0.145 0.000 1.010 207 I CA -0.286 60.814 61.300 -0.334 0.000 1.308 207 I CB 1.160 38.741 38.000 -0.699 0.000 1.400 207 I HN -0.076 nan 8.210 nan 0.000 0.488 208 D N 5.811 126.151 120.400 -0.100 0.000 2.327 208 D HA 0.238 4.876 4.640 -0.003 0.000 0.205 208 D C 0.550 176.692 176.300 -0.263 0.000 0.989 208 D CA 0.474 54.376 54.000 -0.163 0.000 0.873 208 D CB 0.926 41.629 40.800 -0.161 0.000 0.955 208 D HN 0.702 nan 8.370 nan 0.000 0.515 209 G N -0.453 108.138 108.800 -0.349 0.000 2.506 209 G HA2 0.433 4.391 3.960 -0.003 0.000 0.292 209 G HA3 0.433 4.391 3.960 -0.003 0.000 0.292 209 G C -1.840 173.105 174.900 0.076 0.000 1.425 209 G CA -0.495 44.461 45.100 -0.239 0.000 0.788 209 G HN -0.077 nan 8.290 nan 0.000 0.490 210 V N 0.127 120.221 119.914 0.300 0.000 2.487 210 V HA 0.755 4.873 4.120 -0.003 0.000 0.298 210 V C 0.774 177.075 176.094 0.346 0.000 1.028 210 V CA -0.096 62.386 62.300 0.303 0.000 0.860 210 V CB 1.608 33.517 31.823 0.143 0.000 0.991 210 V HN 1.188 nan 8.190 nan 0.000 0.427 211 G N 3.284 112.202 108.800 0.197 0.000 2.338 211 G HA2 0.601 4.559 3.960 -0.003 0.000 0.298 211 G HA3 0.601 4.559 3.960 -0.003 0.000 0.298 211 G C -1.104 173.723 174.900 -0.121 0.000 1.140 211 G CA -0.213 44.904 45.100 0.029 0.000 0.860 211 G HN 0.419 nan 8.290 nan 0.000 0.470 212 F N 1.077 121.008 119.950 -0.032 0.000 2.388 212 F HA 0.289 4.815 4.527 -0.003 0.000 0.358 212 F C 1.667 177.389 175.800 -0.130 0.000 1.122 212 F CA -0.559 57.415 58.000 -0.044 0.000 1.056 212 F CB 2.111 41.103 39.000 -0.014 0.000 1.155 212 F HN 0.556 nan 8.300 nan 0.000 0.461 213 Q N 2.218 121.999 119.800 -0.032 0.000 2.061 213 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 213 Q C 0.968 176.780 176.000 -0.314 0.000 0.984 213 Q CA 1.404 57.061 55.803 -0.244 0.000 0.846 213 Q CB -0.100 28.515 28.738 -0.205 0.000 0.902 213 Q HN 0.689 nan 8.270 nan 0.000 0.421 214 M N 0.404 119.949 119.600 -0.092 0.000 2.417 214 M HA -0.153 4.325 4.480 -0.003 0.000 0.205 214 M C -1.564 174.661 176.300 -0.125 0.000 0.452 214 M CA 0.514 55.776 55.300 -0.063 0.000 0.512 214 M CB -1.116 31.439 32.600 -0.075 0.000 1.774 214 M HN 0.216 nan 8.290 nan 0.000 0.874 215 H N 0.338 119.474 119.070 0.110 0.000 3.109 215 H HA 0.569 5.123 4.556 -0.003 0.000 0.266 215 H C 0.454 175.844 175.328 0.103 0.000 1.334 215 H CA 0.553 56.682 56.048 0.135 0.000 1.456 215 H CB -0.389 29.511 29.762 0.230 0.000 1.587 215 H HN 0.470 nan 8.280 nan 0.000 0.500 216 V N 0.960 120.951 119.914 0.129 0.000 3.096 216 V HA 0.586 4.704 4.120 -0.003 0.000 0.319 216 V C 0.339 176.474 176.094 0.068 0.000 1.103 216 V CA -1.147 61.203 62.300 0.083 0.000 1.016 216 V CB 2.387 34.209 31.823 -0.002 0.000 1.090 216 V HN 0.383 nan 8.190 nan 0.000 0.449 217 M N 1.114 120.774 119.600 0.101 0.000 2.706 217 M HA 0.478 4.956 4.480 -0.003 0.000 0.304 217 M C 0.867 177.215 176.300 0.081 0.000 1.217 217 M CA -0.845 54.517 55.300 0.103 0.000 0.922 217 M CB 1.034 33.737 32.600 0.171 0.000 1.637 217 M HN 0.719 nan 8.290 nan 0.000 0.492 218 N N 0.968 119.725 118.700 0.095 0.000 2.149 218 N HA -0.123 4.616 4.740 -0.003 0.000 0.188 218 N C 0.275 175.830 175.510 0.075 0.000 1.019 218 N CA 1.415 54.513 53.050 0.080 0.000 0.857 218 N CB 0.074 38.628 38.487 0.111 0.000 0.997 218 N HN 0.535 nan 8.380 nan 0.000 0.426 219 D N -2.190 118.276 120.400 0.110 0.000 2.563 219 D HA 0.077 4.715 4.640 -0.003 0.000 0.237 219 D C -0.812 175.599 176.300 0.185 0.000 1.282 219 D CA -0.124 53.945 54.000 0.115 0.000 0.816 219 D CB 0.778 41.642 40.800 0.107 0.000 1.066 219 D HN 0.180 nan 8.370 nan 0.000 0.501 220 Y N 0.922 121.252 120.300 0.050 0.000 2.474 220 Y HA 0.283 4.831 4.550 -0.003 0.000 0.326 220 Y C -2.853 173.081 175.900 0.056 0.000 1.160 220 Y CA -1.583 56.551 58.100 0.057 0.000 1.056 220 Y CB 2.238 40.745 38.460 0.078 0.000 1.330 220 Y HN -0.240 nan 8.280 nan 0.000 0.447 221 P HA 0.190 nan 4.420 nan 0.000 0.276 221 P C -0.662 176.400 177.300 -0.398 0.000 1.261 221 P CA -0.295 62.137 63.100 -1.114 0.000 0.800 221 P CB 0.926 32.121 31.700 -0.842 0.000 1.066 222 S N -0.010 115.526 115.700 -0.272 0.000 2.568 222 S HA 0.014 4.482 4.470 -0.003 0.000 0.282 222 S C 1.299 175.836 174.600 -0.106 0.000 1.338 222 S CA -0.371 57.762 58.200 -0.112 0.000 1.045 222 S CB -0.275 62.894 63.200 -0.053 0.000 0.873 222 S HN 0.357 nan 8.310 nan 0.000 0.516 223 I N 2.617 123.147 120.570 -0.067 0.000 2.361 223 I HA -0.036 4.132 4.170 -0.003 0.000 0.251 223 I C 2.366 178.448 176.117 -0.058 0.000 1.133 223 I CA 1.660 62.923 61.300 -0.061 0.000 1.413 223 I CB -1.241 36.735 38.000 -0.039 0.000 1.073 223 I HN 0.899 nan 8.210 nan 0.000 0.424 224 A N 0.291 123.084 122.820 -0.046 0.000 1.902 224 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 224 A C 2.149 179.705 177.584 -0.048 0.000 1.181 224 A CA 1.946 53.960 52.037 -0.039 0.000 0.623 224 A CB -0.828 18.158 19.000 -0.024 0.000 0.818 224 A HN 0.529 nan 8.150 nan 0.000 0.443 225 N N 0.065 118.729 118.700 -0.060 0.000 2.142 225 N HA -0.069 4.669 4.740 -0.003 0.000 0.186 225 N C 1.704 177.170 175.510 -0.074 0.000 1.023 225 N CA 1.443 54.455 53.050 -0.062 0.000 0.852 225 N CB -0.404 38.037 38.487 -0.078 0.000 0.998 225 N HN 0.565 nan 8.380 nan 0.000 0.424 226 I N 0.990 121.500 120.570 -0.100 0.000 2.163 226 I HA -0.265 3.903 4.170 -0.003 0.000 0.243 226 I C 2.672 178.706 176.117 -0.138 0.000 1.085 226 I CA 1.012 62.239 61.300 -0.120 0.000 1.347 226 I CB -0.196 37.729 38.000 -0.124 0.000 1.044 226 I HN 0.117 nan 8.210 nan 0.000 0.408 227 R N 0.772 121.209 120.500 -0.105 0.000 2.073 227 R HA -0.246 4.093 4.340 -0.003 0.000 0.234 227 R C 2.373 178.620 176.300 -0.089 0.000 1.134 227 R CA 1.871 57.911 56.100 -0.099 0.000 0.952 227 R CB -0.239 30.020 30.300 -0.068 0.000 0.850 227 R HN 0.382 nan 8.270 nan 0.000 0.433 228 Q N -0.382 119.381 119.800 -0.061 0.000 2.119 228 Q HA -0.116 4.222 4.340 -0.003 0.000 0.201 228 Q C 1.864 177.849 176.000 -0.025 0.000 0.972 228 Q CA 1.479 57.259 55.803 -0.038 0.000 0.847 228 Q CB -0.057 28.667 28.738 -0.022 0.000 0.903 228 Q HN 0.466 nan 8.270 nan 0.000 0.433 229 A N 0.683 123.488 122.820 -0.026 0.000 1.877 229 A HA -0.205 4.113 4.320 -0.003 0.000 0.216 229 A C 2.066 179.669 177.584 0.032 0.000 1.186 229 A CA 1.638 53.697 52.037 0.037 0.000 0.620 229 A CB -0.560 18.489 19.000 0.082 0.000 0.822 229 A HN 0.462 nan 8.150 nan 0.000 0.443 230 M N -1.036 118.465 119.600 -0.165 0.000 2.117 230 M HA -0.238 4.240 4.480 -0.003 0.000 0.262 230 M C 2.469 178.736 176.300 -0.055 0.000 1.065 230 M CA 1.729 56.889 55.300 -0.232 0.000 1.114 230 M CB -0.519 31.844 32.600 -0.395 0.000 1.361 230 M HN 0.509 nan 8.290 nan 0.000 0.408 231 Q N 0.328 120.093 119.800 -0.058 0.000 2.096 231 Q HA -0.195 4.144 4.340 -0.003 0.000 0.204 231 Q C 1.991 177.992 176.000 0.001 0.000 0.982 231 Q CA 1.501 57.283 55.803 -0.034 0.000 0.850 231 Q CB -0.144 28.572 28.738 -0.037 0.000 0.901 231 Q HN 0.486 nan 8.270 nan 0.000 0.422 232 K N 0.013 120.426 120.400 0.021 0.000 2.103 232 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 232 K C 1.915 178.546 176.600 0.051 0.000 1.048 232 K CA 0.998 57.306 56.287 0.034 0.000 0.930 232 K CB 0.031 32.557 32.500 0.044 0.000 0.716 232 K HN 0.183 nan 8.250 nan 0.000 0.444 233 I N 0.336 120.965 120.570 0.098 0.000 2.400 233 I HA -0.150 4.018 4.170 -0.003 0.000 0.248 233 I C 2.240 178.400 176.117 0.072 0.000 1.109 233 I CA 0.924 62.292 61.300 0.114 0.000 1.425 233 I CB -0.921 37.226 38.000 0.245 0.000 1.094 233 I HN -0.106 nan 8.210 nan 0.000 0.425 234 V N 1.796 121.742 119.914 0.054 0.000 2.392 234 V HA -0.259 3.859 4.120 -0.003 0.000 0.249 234 V C 2.761 178.856 176.094 0.001 0.000 1.059 234 V CA 1.856 64.163 62.300 0.013 0.000 1.051 234 V CB -1.108 30.700 31.823 -0.026 0.000 0.658 234 V HN 0.464 nan 8.190 nan 0.000 0.455 235 A N -0.633 122.188 122.820 0.002 0.000 2.121 235 A HA -0.032 4.286 4.320 -0.003 0.000 0.218 235 A C 2.096 179.677 177.584 -0.005 0.000 1.154 235 A CA 1.046 53.080 52.037 -0.005 0.000 0.679 235 A CB -0.459 18.539 19.000 -0.004 0.000 0.795 235 A HN 0.548 nan 8.150 nan 0.000 0.458 236 L N -0.905 120.317 121.223 -0.001 0.000 2.362 236 L HA 0.004 4.342 4.340 -0.003 0.000 0.219 236 L C 1.095 177.956 176.870 -0.016 0.000 1.134 236 L CA 0.952 55.786 54.840 -0.009 0.000 0.807 236 L CB -0.189 41.864 42.059 -0.011 0.000 0.927 236 L HN 0.465 nan 8.230 nan 0.000 0.447 237 S N -1.724 113.967 115.700 -0.014 0.000 2.552 237 S HA 0.371 4.839 4.470 -0.003 0.000 0.272 237 S C -2.315 172.276 174.600 -0.016 0.000 1.150 237 S CA -0.920 57.269 58.200 -0.019 0.000 0.849 237 S CB 1.805 64.990 63.200 -0.025 0.000 1.113 237 S HN -0.190 nan 8.310 nan 0.000 0.458 238 P HA 0.141 nan 4.420 nan 0.000 0.245 238 P C 0.902 178.193 177.300 -0.014 0.000 1.206 238 P CA 0.809 63.900 63.100 -0.015 0.000 0.781 238 P CB -0.057 31.635 31.700 -0.013 0.000 0.994 239 T N -4.582 109.963 114.554 -0.015 0.000 2.958 239 T HA 0.165 4.514 4.350 -0.003 0.000 0.256 239 T C 0.548 175.240 174.700 -0.015 0.000 0.983 239 T CA -0.287 61.804 62.100 -0.014 0.000 0.924 239 T CB -0.719 68.141 68.868 -0.013 0.000 1.136 239 T HN -0.123 nan 8.240 nan 0.000 0.506 240 L N 3.210 124.422 121.223 -0.018 0.000 2.601 240 L HA 0.252 4.590 4.340 -0.003 0.000 0.277 240 L C 0.076 176.953 176.870 0.011 0.000 1.219 240 L CA 0.375 55.205 54.840 -0.016 0.000 0.915 240 L CB 0.048 42.102 42.059 -0.010 0.000 1.160 240 L HN 0.155 nan 8.230 nan 0.000 0.494 241 K N 5.870 126.282 120.400 0.019 0.000 2.098 241 K HA 0.520 4.838 4.320 -0.003 0.000 0.257 241 K C -0.809 175.912 176.600 0.202 0.000 0.999 241 K CA -0.766 55.577 56.287 0.093 0.000 0.924 241 K CB 1.275 33.853 32.500 0.130 0.000 1.028 241 K HN 0.438 nan 8.250 nan 0.000 0.466 242 I N 1.930 122.630 120.570 0.215 0.000 2.465 242 I HA 0.328 4.496 4.170 -0.003 0.000 0.291 242 I C -0.448 175.885 176.117 0.361 0.000 1.014 242 I CA -0.643 60.841 61.300 0.306 0.000 1.093 242 I CB 1.545 39.656 38.000 0.185 0.000 1.267 242 I HN 0.590 nan 8.210 nan 0.000 0.431 243 K N 6.296 126.884 120.400 0.314 0.000 2.443 243 K HA 0.609 4.927 4.320 -0.003 0.000 0.252 243 K C -1.285 175.322 176.600 0.012 0.000 0.933 243 K CA -0.562 55.750 56.287 0.042 0.000 0.792 243 K CB 2.151 34.418 32.500 -0.388 0.000 1.185 243 K HN 0.522 nan 8.250 nan 0.000 0.425 244 I N 4.516 124.995 120.570 -0.151 0.000 2.312 244 I HA 0.059 4.227 4.170 -0.003 0.000 0.291 244 I C 1.266 177.269 176.117 -0.190 0.000 1.031 244 I CA -0.149 61.059 61.300 -0.152 0.000 1.293 244 I CB 1.496 39.336 38.000 -0.267 0.000 1.403 244 I HN 0.837 nan 8.210 nan 0.000 0.484 245 T N 0.909 115.349 114.554 -0.190 0.000 3.040 245 T HA 0.173 4.521 4.350 -0.003 0.000 0.252 245 T C 0.789 175.382 174.700 -0.178 0.000 1.064 245 T CA 0.241 62.199 62.100 -0.237 0.000 1.110 245 T CB 0.127 68.824 68.868 -0.284 0.000 0.921 245 T HN 0.601 nan 8.240 nan 0.000 0.480 246 E N 0.899 120.939 120.200 -0.268 0.000 3.843 246 E HA 0.303 4.651 4.350 -0.003 0.000 0.189 246 E C -1.053 175.397 176.600 -0.250 0.000 1.013 246 E CA -0.478 55.721 56.400 -0.334 0.000 1.395 246 E CB 0.662 29.721 29.700 -1.068 0.000 1.136 246 E HN 0.209 nan 8.360 nan 0.000 0.444 247 L N 2.953 124.149 121.223 -0.046 0.000 2.499 247 L HA 0.125 4.463 4.340 -0.003 0.000 0.273 247 L C -0.548 176.444 176.870 0.202 0.000 1.195 247 L CA 0.761 55.605 54.840 0.008 0.000 0.882 247 L CB 0.087 42.178 42.059 0.052 0.000 1.133 247 L HN 0.161 nan 8.230 nan 0.000 0.483 248 D N 3.044 123.548 120.400 0.173 0.000 2.622 248 D HA 0.530 5.168 4.640 -0.003 0.000 0.255 248 D C -1.487 174.865 176.300 0.087 0.000 1.246 248 D CA -0.574 53.590 54.000 0.273 0.000 0.795 248 D CB 1.511 42.586 40.800 0.457 0.000 1.369 248 D HN 0.227 nan 8.370 nan 0.000 0.425 249 V N 0.561 120.523 119.914 0.080 0.000 2.462 249 V HA 0.437 4.555 4.120 -0.003 0.000 0.288 249 V C -0.255 175.898 176.094 0.098 0.000 1.020 249 V CA -0.791 61.502 62.300 -0.012 0.000 0.857 249 V CB 1.322 33.015 31.823 -0.217 0.000 1.013 249 V HN 0.431 nan 8.190 nan 0.000 0.431 250 R N 3.049 123.582 120.500 0.054 0.000 2.340 250 R HA 0.361 4.699 4.340 -0.003 0.000 0.300 250 R C 0.583 176.989 176.300 0.176 0.000 1.069 250 R CA -0.560 55.590 56.100 0.083 0.000 0.984 250 R CB 1.053 31.283 30.300 -0.116 0.000 1.003 250 R HN 0.535 nan 8.270 nan 0.000 0.459 251 L N 1.639 123.032 121.223 0.283 0.000 2.217 251 L HA -0.036 4.303 4.340 -0.003 0.000 0.211 251 L C 0.436 177.497 176.870 0.318 0.000 1.107 251 L CA 1.398 56.432 54.840 0.323 0.000 0.783 251 L CB -0.360 41.954 42.059 0.424 0.000 0.919 251 L HN 0.498 nan 8.230 nan 0.000 0.442 252 N N 0.716 119.613 118.700 0.329 0.000 2.422 252 N HA 0.094 4.832 4.740 -0.003 0.000 0.266 252 N C -0.637 174.995 175.510 0.203 0.000 1.007 252 N CA -0.098 53.095 53.050 0.238 0.000 0.941 252 N CB 0.779 39.359 38.487 0.156 0.000 1.115 252 N HN -0.031 nan 8.380 nan 0.000 0.492 253 N N 3.393 122.148 118.700 0.091 0.000 2.546 253 N HA 0.300 5.038 4.740 -0.003 0.000 0.238 253 N C -2.312 173.131 175.510 -0.112 0.000 0.984 253 N CA -1.993 51.076 53.050 0.032 0.000 0.935 253 N CB 1.330 39.864 38.487 0.079 0.000 1.122 253 N HN 0.249 nan 8.380 nan 0.000 0.510 254 P HA 0.149 nan 4.420 nan 0.000 0.253 254 P C -0.523 176.432 177.300 -0.575 0.000 1.459 254 P CA 0.403 63.208 63.100 -0.492 0.000 0.908 254 P CB -0.431 30.901 31.700 -0.613 0.000 1.470 255 Y N -0.659 119.636 120.300 -0.008 0.000 2.672 255 Y HA 0.125 4.674 4.550 -0.003 0.000 0.252 255 Y C 1.182 177.046 175.900 -0.060 0.000 1.132 255 Y CA -0.476 57.600 58.100 -0.041 0.000 1.228 255 Y CB 0.274 38.694 38.460 -0.067 0.000 1.310 255 Y HN -0.027 nan 8.280 nan 0.000 0.549 256 D N -0.688 119.743 120.400 0.051 0.000 2.328 256 D HA 0.161 4.799 4.640 -0.003 0.000 0.221 256 D C 1.791 178.099 176.300 0.012 0.000 1.072 256 D CA 0.672 54.685 54.000 0.023 0.000 0.850 256 D CB 0.112 40.923 40.800 0.019 0.000 0.922 256 D HN 0.289 nan 8.370 nan 0.000 0.516 257 G N 0.462 109.271 108.800 0.014 0.000 2.155 257 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.257 257 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.257 257 G C -0.026 174.871 174.900 -0.005 0.000 0.983 257 G CA 0.151 45.255 45.100 0.007 0.000 0.676 257 G HN 0.613 nan 8.290 nan 0.000 0.528 258 N N -0.073 118.618 118.700 -0.015 0.000 2.577 258 N HA 0.464 5.202 4.740 -0.003 0.000 0.275 258 N C 1.080 176.566 175.510 -0.041 0.000 1.091 258 N CA 0.178 53.214 53.050 -0.025 0.000 0.843 258 N CB 1.291 39.764 38.487 -0.023 0.000 1.295 258 N HN 0.242 nan 8.380 nan 0.000 0.530 259 S N 0.701 116.376 115.700 -0.042 0.000 2.558 259 S HA -0.002 4.467 4.470 -0.003 0.000 0.217 259 S C 1.137 175.701 174.600 -0.060 0.000 0.975 259 S CA 0.196 58.364 58.200 -0.053 0.000 0.912 259 S CB -0.023 63.150 63.200 -0.045 0.000 0.776 259 S HN 0.371 nan 8.310 nan 0.000 0.526 260 S N 3.271 118.937 115.700 -0.056 0.000 2.489 260 S HA -0.008 4.460 4.470 -0.003 0.000 0.228 260 S C 1.317 175.858 174.600 -0.098 0.000 0.995 260 S CA 0.764 58.926 58.200 -0.064 0.000 0.934 260 S CB -0.411 62.761 63.200 -0.048 0.000 0.771 260 S HN 0.881 nan 8.310 nan 0.000 0.522 261 N N 1.005 119.639 118.700 -0.111 0.000 2.251 261 N HA 0.104 4.842 4.740 -0.003 0.000 0.217 261 N C -1.327 174.036 175.510 -0.245 0.000 1.124 261 N CA -0.233 52.714 53.050 -0.171 0.000 0.843 261 N CB -0.125 38.292 38.487 -0.117 0.000 1.024 261 N HN 0.023 nan 8.380 nan 0.000 0.501 262 D N 0.718 121.004 120.400 -0.190 0.000 2.225 262 D HA 0.136 4.774 4.640 -0.003 0.000 0.248 262 D C -0.576 175.635 176.300 -0.147 0.000 1.096 262 D CA -0.195 53.717 54.000 -0.146 0.000 0.863 262 D CB 0.620 41.371 40.800 -0.081 0.000 1.156 262 D HN 0.118 nan 8.370 nan 0.000 0.450 263 Y N 0.841 121.190 120.300 0.082 0.000 2.539 263 Y HA 0.127 4.675 4.550 -0.003 0.000 0.352 263 Y C 1.885 177.860 175.900 0.126 0.000 1.004 263 Y CA -0.323 57.862 58.100 0.142 0.000 1.278 263 Y CB 0.636 39.266 38.460 0.283 0.000 1.136 263 Y HN 0.273 nan 8.280 nan 0.000 0.528 264 T N -1.745 112.923 114.554 0.190 0.000 3.040 264 T HA 0.098 4.446 4.350 -0.003 0.000 0.250 264 T C 0.358 175.098 174.700 0.067 0.000 1.058 264 T CA -0.232 61.911 62.100 0.072 0.000 0.988 264 T CB 0.067 68.944 68.868 0.015 0.000 0.993 264 T HN 0.437 nan 8.240 nan 0.000 0.519 265 N N 0.883 119.674 118.700 0.152 0.000 2.361 265 N HA 0.315 5.053 4.740 -0.003 0.000 0.302 265 N C 0.826 176.453 175.510 0.195 0.000 1.074 265 N CA -0.488 52.633 53.050 0.118 0.000 0.850 265 N CB 2.051 40.601 38.487 0.105 0.000 1.228 265 N HN -0.073 nan 8.380 nan 0.000 0.491 266 R N 2.698 123.252 120.500 0.090 0.000 2.139 266 R HA -0.015 4.323 4.340 -0.003 0.000 0.243 266 R C 0.731 177.224 176.300 0.321 0.000 1.145 266 R CA 1.695 57.859 56.100 0.106 0.000 0.976 266 R CB -0.369 29.930 30.300 -0.002 0.000 0.866 266 R HN 0.595 nan 8.270 nan 0.000 0.449 267 N N 0.638 119.461 118.700 0.204 0.000 2.457 267 N HA -0.079 4.659 4.740 -0.003 0.000 0.180 267 N C 0.607 176.153 175.510 0.060 0.000 1.050 267 N CA 0.941 54.071 53.050 0.133 0.000 0.906 267 N CB -0.094 38.438 38.487 0.075 0.000 0.968 267 N HN 0.279 nan 8.380 nan 0.000 0.445 268 D N 0.201 120.653 120.400 0.087 0.000 2.104 268 D HA -0.075 4.563 4.640 -0.003 0.000 0.194 268 D C 0.828 176.829 176.300 -0.497 0.000 0.994 268 D CA 0.998 54.931 54.000 -0.111 0.000 0.830 268 D CB -0.021 40.794 40.800 0.026 0.000 0.959 268 D HN 0.237 nan 8.370 nan 0.000 0.452 269 c N 0.145 118.164 118.600 -0.967 0.000 2.976 269 c HA 0.590 5.158 4.570 -0.003 0.000 0.274 269 c C 1.995 175.454 174.090 -1.053 0.000 1.487 269 c CA -0.715 54.766 56.329 -1.413 0.000 1.789 269 c CB -0.477 40.539 42.510 -2.489 0.000 2.771 269 c HN 0.267 nan 8.230 nan 0.000 0.551 270 A N 0.634 123.221 122.820 -0.387 0.000 1.930 270 A HA -0.006 4.312 4.320 -0.003 0.000 0.217 270 A C 1.870 179.401 177.584 -0.087 0.000 1.175 270 A CA 2.325 54.340 52.037 -0.038 0.000 0.627 270 A CB -0.079 18.983 19.000 0.104 0.000 0.815 270 A HN 0.380 nan 8.150 nan 0.000 0.443 271 V N -2.578 117.248 119.914 -0.146 0.000 2.840 271 V HA 0.285 4.403 4.120 -0.003 0.000 0.234 271 V C 0.791 176.804 176.094 -0.136 0.000 1.159 271 V CA 1.063 63.303 62.300 -0.101 0.000 1.194 271 V CB 0.458 32.241 31.823 -0.067 0.000 0.971 271 V HN 0.413 nan 8.190 nan 0.000 0.494 272 S N -0.756 114.838 115.700 -0.177 0.000 2.535 272 S HA 0.629 5.098 4.470 -0.003 0.000 0.272 272 S C -1.253 173.217 174.600 -0.217 0.000 1.149 272 S CA -0.194 57.904 58.200 -0.170 0.000 0.888 272 S CB 1.345 64.484 63.200 -0.101 0.000 1.110 272 S HN 0.874 nan 8.310 nan 0.000 0.463 273 c N 1.940 120.404 118.600 -0.226 0.000 3.292 273 c HA 0.846 5.414 4.570 -0.003 0.000 0.338 273 c C 1.650 175.675 174.090 -0.109 0.000 1.323 273 c CA -0.083 56.122 56.329 -0.206 0.000 1.232 273 c CB 0.612 42.844 42.510 -0.464 0.000 1.517 273 c HN 1.237 nan 8.230 nan 0.000 0.470 274 A N 1.407 124.233 122.820 0.010 0.000 1.908 274 A HA 0.166 4.484 4.320 -0.003 0.000 0.218 274 A C 2.208 179.834 177.584 0.069 0.000 1.181 274 A CA 2.918 54.987 52.037 0.052 0.000 0.627 274 A CB -1.437 17.616 19.000 0.088 0.000 0.818 274 A HN 2.230 nan 8.150 nan 0.000 0.445 275 G N -0.134 108.747 108.800 0.134 0.000 2.469 275 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.220 275 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.220 275 G C 1.516 176.436 174.900 0.032 0.000 1.136 275 G CA 1.143 46.328 45.100 0.141 0.000 0.759 275 G HN 0.468 nan 8.290 nan 0.000 0.562 276 L N 0.354 121.531 121.223 -0.077 0.000 2.141 276 L HA -0.038 4.300 4.340 -0.003 0.000 0.209 276 L C 2.434 179.305 176.870 0.002 0.000 1.094 276 L CA 1.061 55.867 54.840 -0.056 0.000 0.763 276 L CB -0.319 41.657 42.059 -0.138 0.000 0.908 276 L HN 0.123 nan 8.230 nan 0.000 0.437 277 D N -0.223 120.178 120.400 0.001 0.000 2.123 277 D HA -0.176 4.463 4.640 -0.003 0.000 0.200 277 D C 2.195 178.521 176.300 0.044 0.000 0.976 277 D CA 0.868 54.879 54.000 0.018 0.000 0.831 277 D CB -0.138 40.669 40.800 0.011 0.000 0.974 277 D HN 0.069 nan 8.370 nan 0.000 0.469 278 R N 1.323 121.856 120.500 0.056 0.000 2.096 278 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 278 R C 2.031 178.384 176.300 0.089 0.000 1.127 278 R CA 1.443 57.584 56.100 0.069 0.000 0.968 278 R CB -0.616 29.730 30.300 0.077 0.000 0.861 278 R HN 0.218 nan 8.270 nan 0.000 0.440 279 Q N 0.254 120.120 119.800 0.110 0.000 2.124 279 Q HA -0.218 4.120 4.340 -0.003 0.000 0.202 279 Q C 1.881 178.018 176.000 0.228 0.000 0.977 279 Q CA 1.962 57.868 55.803 0.173 0.000 0.850 279 Q CB -0.115 28.746 28.738 0.205 0.000 0.901 279 Q HN 0.391 nan 8.270 nan 0.000 0.429 280 K N -0.106 120.382 120.400 0.146 0.000 2.009 280 K HA -0.193 4.126 4.320 -0.003 0.000 0.210 280 K C 1.945 178.617 176.600 0.121 0.000 1.049 280 K CA 1.465 57.824 56.287 0.120 0.000 0.929 280 K CB -0.327 32.207 32.500 0.055 0.000 0.714 280 K HN 0.257 nan 8.250 nan 0.000 0.440 281 A N 1.150 124.021 122.820 0.086 0.000 1.972 281 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 281 A C 2.094 179.719 177.584 0.068 0.000 1.169 281 A CA 1.692 53.769 52.037 0.066 0.000 0.635 281 A CB -0.518 18.511 19.000 0.048 0.000 0.810 281 A HN 0.344 nan 8.150 nan 0.000 0.446 282 R N -1.209 119.336 120.500 0.076 0.000 2.057 282 R HA -0.078 4.261 4.340 -0.003 0.000 0.229 282 R C 1.782 178.088 176.300 0.011 0.000 1.136 282 R CA 1.766 57.881 56.100 0.025 0.000 0.952 282 R CB -1.108 29.191 30.300 -0.002 0.000 0.848 282 R HN 0.532 nan 8.270 nan 0.000 0.430 283 Y N 0.892 121.206 120.300 0.024 0.000 2.114 283 Y HA -0.243 4.305 4.550 -0.003 0.000 0.282 283 Y C 2.390 178.292 175.900 0.003 0.000 1.165 283 Y CA 2.337 60.446 58.100 0.015 0.000 1.148 283 Y CB -0.274 38.193 38.460 0.013 0.000 0.972 283 Y HN 0.139 nan 8.280 nan 0.000 0.504 284 K N 0.719 121.216 120.400 0.162 0.000 2.026 284 K HA -0.252 4.066 4.320 -0.003 0.000 0.208 284 K C 2.048 178.684 176.600 0.060 0.000 1.048 284 K CA 1.954 58.294 56.287 0.088 0.000 0.929 284 K CB -0.213 32.323 32.500 0.061 0.000 0.713 284 K HN 0.585 nan 8.250 nan 0.000 0.439 285 E N 0.371 120.597 120.200 0.043 0.000 2.150 285 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 285 E C 2.015 178.622 176.600 0.012 0.000 0.985 285 E CA 1.043 57.456 56.400 0.021 0.000 0.814 285 E CB -0.272 29.433 29.700 0.008 0.000 0.752 285 E HN 0.384 nan 8.360 nan 0.000 0.466 286 I N 1.315 121.886 120.570 0.003 0.000 2.233 286 I HA -0.209 3.959 4.170 -0.003 0.000 0.243 286 I C 2.445 178.580 176.117 0.030 0.000 1.093 286 I CA 0.689 61.980 61.300 -0.014 0.000 1.380 286 I CB -0.088 37.874 38.000 -0.063 0.000 1.067 286 I HN 0.022 nan 8.210 nan 0.000 0.413 287 V N 0.528 120.477 119.914 0.058 0.000 2.343 287 V HA -0.310 3.809 4.120 -0.003 0.000 0.247 287 V C 2.405 178.576 176.094 0.129 0.000 1.051 287 V CA 1.812 64.170 62.300 0.097 0.000 1.036 287 V CB -0.789 31.095 31.823 0.101 0.000 0.654 287 V HN 0.476 nan 8.190 nan 0.000 0.451 288 Q N -0.219 119.630 119.800 0.083 0.000 2.084 288 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 288 Q C 2.453 178.482 176.000 0.049 0.000 0.978 288 Q CA 1.781 57.623 55.803 0.065 0.000 0.844 288 Q CB -0.424 28.337 28.738 0.039 0.000 0.898 288 Q HN 0.683 nan 8.270 nan 0.000 0.426 289 A N 0.269 123.109 122.820 0.033 0.000 1.902 289 A HA -0.235 4.083 4.320 -0.003 0.000 0.217 289 A C 1.896 179.480 177.584 -0.001 0.000 1.181 289 A CA 1.404 53.440 52.037 -0.002 0.000 0.623 289 A CB -0.925 18.058 19.000 -0.028 0.000 0.818 289 A HN 0.517 nan 8.150 nan 0.000 0.443 290 Y N 0.604 120.847 120.300 -0.096 0.000 2.128 290 Y HA -0.227 4.321 4.550 -0.003 0.000 0.284 290 Y C 1.986 177.822 175.900 -0.107 0.000 1.154 290 Y CA 2.124 60.150 58.100 -0.125 0.000 1.149 290 Y CB -0.335 38.050 38.460 -0.124 0.000 0.976 290 Y HN 0.228 nan 8.280 nan 0.000 0.505 291 L N 0.097 121.340 121.223 0.034 0.000 2.083 291 L HA -0.200 4.139 4.340 -0.003 0.000 0.209 291 L C 2.595 179.411 176.870 -0.090 0.000 1.083 291 L CA 1.874 56.696 54.840 -0.030 0.000 0.752 291 L CB -0.611 41.508 42.059 0.099 0.000 0.899 291 L HN 0.334 nan 8.230 nan 0.000 0.433 292 E N 0.129 120.291 120.200 -0.063 0.000 2.152 292 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 292 E C 2.034 178.577 176.600 -0.095 0.000 0.983 292 E CA 1.600 57.963 56.400 -0.062 0.000 0.818 292 E CB 0.309 29.986 29.700 -0.039 0.000 0.758 292 E HN 0.374 nan 8.360 nan 0.000 0.467 293 V N -0.648 119.183 119.914 -0.139 0.000 3.565 293 V HA 0.194 4.312 4.120 -0.003 0.000 0.260 293 V C 0.441 176.418 176.094 -0.195 0.000 1.231 293 V CA -0.124 62.090 62.300 -0.143 0.000 1.100 293 V CB 1.028 32.776 31.823 -0.126 0.000 0.807 293 V HN -0.067 nan 8.190 nan 0.000 0.454 294 V N 3.657 123.380 119.914 -0.318 0.000 2.333 294 V HA 0.467 4.586 4.120 -0.003 0.000 0.274 294 V C -2.366 173.556 176.094 -0.286 0.000 1.028 294 V CA -1.895 60.177 62.300 -0.379 0.000 0.851 294 V CB 0.784 32.156 31.823 -0.751 0.000 1.000 294 V HN 0.355 nan 8.190 nan 0.000 0.456 295 P HA 0.145 nan 4.420 nan 0.000 0.268 295 P C -2.012 175.229 177.300 -0.098 0.000 1.205 295 P CA -1.155 61.879 63.100 -0.110 0.000 0.771 295 P CB 0.232 31.890 31.700 -0.069 0.000 0.858 296 P HA -0.201 nan 4.420 nan 0.000 0.216 296 P C 1.435 178.744 177.300 0.016 0.000 1.154 296 P CA 2.101 65.201 63.100 -0.001 0.000 0.865 296 P CB -0.436 31.287 31.700 0.037 0.000 0.789 297 G N -1.179 107.626 108.800 0.008 0.000 2.776 297 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.209 297 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.209 297 G C 1.314 176.226 174.900 0.020 0.000 1.145 297 G CA 0.139 45.253 45.100 0.024 0.000 0.791 297 G HN 0.293 nan 8.290 nan 0.000 0.530 298 R N -0.634 119.858 120.500 -0.013 0.000 2.508 298 R HA 0.202 4.540 4.340 -0.003 0.000 0.300 298 R C 0.121 176.402 176.300 -0.031 0.000 0.970 298 R CA -0.392 55.700 56.100 -0.014 0.000 1.102 298 R CB 0.674 30.951 30.300 -0.038 0.000 1.246 298 R HN 0.084 nan 8.270 nan 0.000 0.539 299 R N 0.558 121.020 120.500 -0.063 0.000 2.248 299 R HA 0.132 4.470 4.340 -0.003 0.000 0.337 299 R C 1.080 177.412 176.300 0.052 0.000 1.106 299 R CA -0.133 55.890 56.100 -0.128 0.000 0.959 299 R CB 0.889 30.955 30.300 -0.390 0.000 1.075 299 R HN 0.169 nan 8.270 nan 0.000 0.480 300 G N 1.570 110.463 108.800 0.155 0.000 2.598 300 G HA2 0.208 4.166 3.960 -0.003 0.000 0.215 300 G HA3 0.208 4.166 3.960 -0.003 0.000 0.215 300 G C 0.560 175.513 174.900 0.088 0.000 1.131 300 G CA 0.620 45.839 45.100 0.199 0.000 0.785 300 G HN 0.809 nan 8.290 nan 0.000 0.539 301 G N -1.070 107.764 108.800 0.056 0.000 2.334 301 G HA2 0.188 4.146 3.960 -0.003 0.000 0.566 301 G HA3 0.188 4.146 3.960 -0.003 0.000 0.566 301 G C -1.326 173.484 174.900 -0.150 0.000 1.413 301 G CA -0.920 44.234 45.100 0.090 0.000 0.993 301 G HN 0.360 nan 8.290 nan 0.000 0.642 302 I N 0.854 121.411 120.570 -0.022 0.000 2.436 302 I HA 0.547 4.715 4.170 -0.003 0.000 0.289 302 I C -0.080 176.040 176.117 0.005 0.000 1.010 302 I CA -0.657 60.564 61.300 -0.130 0.000 1.098 302 I CB 2.454 40.380 38.000 -0.124 0.000 1.266 302 I HN 0.452 nan 8.210 nan 0.000 0.434 303 T N 5.456 119.995 114.554 -0.025 0.000 2.841 303 T HA 0.476 4.824 4.350 -0.003 0.000 0.283 303 T C -0.326 174.433 174.700 0.099 0.000 1.000 303 T CA -0.548 61.571 62.100 0.032 0.000 0.977 303 T CB 2.038 70.897 68.868 -0.014 0.000 0.979 303 T HN 0.390 nan 8.240 nan 0.000 0.446 304 V N 0.802 120.796 119.914 0.134 0.000 2.617 304 V HA 0.527 4.645 4.120 -0.003 0.000 0.298 304 V C 0.050 176.271 176.094 0.211 0.000 1.048 304 V CA -1.057 61.376 62.300 0.221 0.000 0.964 304 V CB 1.488 33.480 31.823 0.282 0.000 1.004 304 V HN 1.015 nan 8.190 nan 0.000 0.466 305 W N 5.039 126.387 121.300 0.080 0.000 1.694 305 W HA 0.568 5.226 4.660 -0.003 0.000 0.425 305 W C 0.515 177.093 176.519 0.099 0.000 0.615 305 W CA 0.605 57.996 57.345 0.078 0.000 2.237 305 W CB 0.085 29.666 29.460 0.202 0.000 1.478 305 W HN 1.266 nan 8.180 nan 0.000 0.427 306 G N 0.719 109.416 108.800 -0.172 0.000 2.357 306 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.643 306 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.643 306 G C -0.122 174.731 174.900 -0.079 0.000 1.358 306 G CA -0.723 44.259 45.100 -0.197 0.000 0.986 306 G HN 0.146 nan 8.290 nan 0.000 0.620 307 I N 0.861 121.376 120.570 -0.092 0.000 2.368 307 I HA 0.417 4.585 4.170 -0.003 0.000 0.238 307 I C 1.674 177.875 176.117 0.139 0.000 1.076 307 I CA 1.304 62.601 61.300 -0.005 0.000 1.397 307 I CB -0.202 37.719 38.000 -0.132 0.000 1.141 307 I HN 0.824 nan 8.210 nan 0.000 0.430 308 A N 0.161 123.016 122.820 0.058 0.000 2.356 308 A HA 0.308 4.626 4.320 -0.003 0.000 0.323 308 A C 0.129 177.743 177.584 0.050 0.000 1.119 308 A CA -0.553 51.548 52.037 0.106 0.000 0.790 308 A CB 0.906 19.926 19.000 0.033 0.000 1.273 308 A HN 0.166 nan 8.150 nan 0.000 0.452 309 D N 1.479 121.940 120.400 0.102 0.000 2.154 309 D HA -0.147 4.491 4.640 -0.003 0.000 0.190 309 D C -0.792 175.348 176.300 -0.267 0.000 1.003 309 D CA 2.295 56.353 54.000 0.096 0.000 0.849 309 D CB -1.228 39.745 40.800 0.288 0.000 0.942 309 D HN 0.415 nan 8.370 nan 0.000 0.446 310 P HA -0.081 nan 4.420 nan 0.000 0.223 310 P C 0.532 177.480 177.300 -0.587 0.000 1.144 310 P CA 1.140 63.472 63.100 -1.279 0.000 0.783 310 P CB -0.001 31.247 31.700 -0.754 0.000 0.771 311 D N -0.957 119.273 120.400 -0.283 0.000 2.317 311 D HA -0.026 4.612 4.640 -0.003 0.000 0.211 311 D C 0.932 177.210 176.300 -0.036 0.000 0.966 311 D CA 0.640 54.555 54.000 -0.142 0.000 0.876 311 D CB -0.472 40.257 40.800 -0.118 0.000 0.927 311 D HN 0.113 nan 8.370 nan 0.000 0.519 312 S N 1.109 116.818 115.700 0.016 0.000 2.562 312 S HA 0.014 4.482 4.470 -0.003 0.000 0.281 312 S C 1.317 176.073 174.600 0.260 0.000 1.333 312 S CA -0.831 57.488 58.200 0.197 0.000 1.052 312 S CB 0.457 63.783 63.200 0.209 0.000 0.884 312 S HN 0.376 nan 8.310 nan 0.000 0.506 313 W N 5.388 126.763 121.300 0.125 0.000 2.468 313 W HA 0.026 4.684 4.660 -0.003 0.000 0.262 313 W C 0.136 176.719 176.519 0.107 0.000 1.241 313 W CA 0.455 57.868 57.345 0.114 0.000 1.232 313 W CB -0.883 28.665 29.460 0.146 0.000 1.124 313 W HN 0.567 nan 8.180 nan 0.000 0.597 314 L N 0.159 121.192 121.223 -0.316 0.000 2.910 314 L HA 0.094 4.432 4.340 -0.003 0.000 0.252 314 L C 1.849 178.696 176.870 -0.038 0.000 1.195 314 L CA -0.481 54.124 54.840 -0.390 0.000 1.003 314 L CB -0.795 40.868 42.059 -0.661 0.000 1.328 314 L HN -0.231 nan 8.230 nan 0.000 0.540 315 Y N 2.008 122.241 120.300 -0.111 0.000 2.256 315 Y HA -0.161 4.386 4.550 -0.004 0.000 0.288 315 Y C 1.394 177.169 175.900 -0.208 0.000 1.155 315 Y CA 1.017 59.027 58.100 -0.150 0.000 1.203 315 Y CB 0.060 38.458 38.460 -0.103 0.000 0.980 315 Y HN 0.257 nan 8.280 nan 0.000 0.530 316 T N -0.182 114.306 114.554 -0.112 0.000 2.893 316 T HA 0.511 4.860 4.350 -0.003 0.000 0.291 316 T C -1.196 173.442 174.700 -0.102 0.000 1.028 316 T CA -0.645 61.325 62.100 -0.216 0.000 0.995 316 T CB 2.152 70.891 68.868 -0.214 0.000 1.051 316 T HN 0.391 nan 8.240 nan 0.000 0.470 317 H N 0.955 119.895 119.070 -0.218 0.000 3.086 317 H HA 0.333 4.887 4.556 -0.003 0.000 0.353 317 H C -0.781 174.446 175.328 -0.169 0.000 1.134 317 H CA -0.918 55.010 56.048 -0.202 0.000 1.248 317 H CB 1.009 30.612 29.762 -0.265 0.000 1.878 317 H HN 0.602 nan 8.280 nan 0.000 0.527 318 Q N 2.245 121.973 119.800 -0.120 0.000 2.453 318 Q HA -0.262 4.076 4.340 -0.003 0.000 0.294 318 Q C -0.058 175.816 176.000 -0.210 0.000 1.295 318 Q CA 1.046 56.759 55.803 -0.149 0.000 0.853 318 Q CB -1.764 26.867 28.738 -0.178 0.000 1.193 318 Q HN 0.973 nan 8.270 nan 0.000 0.461 319 N N -1.368 117.220 118.700 -0.186 0.000 2.725 319 N HA -0.234 4.504 4.740 -0.003 0.000 0.249 319 N C -0.510 174.866 175.510 -0.223 0.000 1.103 319 N CA 1.261 54.209 53.050 -0.171 0.000 0.707 319 N CB -0.802 37.617 38.487 -0.113 0.000 1.043 319 N HN 0.398 nan 8.380 nan 0.000 0.553 320 L N 0.263 121.280 121.223 -0.344 0.000 2.381 320 L HA 0.546 4.885 4.340 -0.003 0.000 0.268 320 L C -2.120 174.480 176.870 -0.449 0.000 0.997 320 L CA -1.748 52.877 54.840 -0.358 0.000 0.818 320 L CB 2.459 44.280 42.059 -0.396 0.000 1.310 320 L HN -0.209 nan 8.230 nan 0.000 0.416 321 P HA 0.131 nan 4.420 nan 0.000 0.272 321 P C -1.349 175.450 177.300 -0.835 0.000 1.223 321 P CA 0.030 62.707 63.100 -0.704 0.000 0.784 321 P CB 1.539 32.815 31.700 -0.707 0.000 0.923 322 D N 0.593 120.383 120.400 -1.017 0.000 2.643 322 D HA 0.349 4.987 4.640 -0.003 0.000 0.283 322 D C -1.150 174.727 176.300 -0.705 0.000 1.242 322 D CA -0.164 53.433 54.000 -0.671 0.000 0.863 322 D CB 1.476 42.299 40.800 0.037 0.000 1.382 322 D HN 0.397 nan 8.370 nan 0.000 0.444 323 W N 1.633 123.003 121.300 0.117 0.000 1.713 323 W HA 0.240 4.899 4.660 -0.001 0.000 0.303 323 W C -2.332 174.291 176.519 0.173 0.000 0.915 323 W CA -1.078 56.360 57.345 0.155 0.000 1.751 323 W CB 1.340 30.846 29.460 0.076 0.000 1.955 323 W HN 0.175 nan 8.180 nan 0.000 0.405 324 P HA 0.025 nan 4.420 nan 0.000 0.240 324 P C 0.666 178.196 177.300 0.383 0.000 1.190 324 P CA 1.125 64.409 63.100 0.308 0.000 0.781 324 P CB 0.967 32.799 31.700 0.220 0.000 0.931 325 L N -2.012 119.415 121.223 0.341 0.000 2.293 325 L HA 0.365 4.703 4.340 -0.003 0.000 0.264 325 L C 1.518 178.485 176.870 0.162 0.000 1.029 325 L CA -1.019 54.005 54.840 0.306 0.000 0.897 325 L CB 0.658 42.881 42.059 0.274 0.000 1.497 325 L HN -0.329 nan 8.230 nan 0.000 0.495 326 L N -0.558 120.724 121.223 0.098 0.000 2.446 326 L HA 0.173 4.511 4.340 -0.003 0.000 0.219 326 L C -0.453 176.225 176.870 -0.319 0.000 1.116 326 L CA 0.595 55.351 54.840 -0.141 0.000 0.844 326 L CB 0.050 42.043 42.059 -0.111 0.000 0.970 326 L HN 0.230 nan 8.230 nan 0.000 0.457 327 F N 0.302 120.306 119.950 0.091 0.000 2.532 327 F HA 0.297 4.823 4.527 -0.003 0.000 0.321 327 F C 0.514 176.357 175.800 0.072 0.000 1.089 327 F CA -1.373 56.661 58.000 0.056 0.000 0.926 327 F CB 1.100 40.128 39.000 0.045 0.000 1.168 327 F HN -0.069 nan 8.300 nan 0.000 0.459 328 N N 0.176 118.999 118.700 0.206 0.000 2.431 328 N HA 0.121 4.860 4.740 -0.003 0.000 0.289 328 N C 0.183 175.791 175.510 0.162 0.000 1.277 328 N CA -0.424 52.735 53.050 0.182 0.000 0.972 328 N CB 0.111 38.673 38.487 0.126 0.000 1.143 328 N HN 0.529 nan 8.380 nan 0.000 0.578 329 D N -1.505 118.996 120.400 0.167 0.000 2.265 329 D HA -0.095 4.543 4.640 -0.003 0.000 0.208 329 D C 0.118 176.462 176.300 0.073 0.000 0.977 329 D CA 1.268 55.339 54.000 0.117 0.000 0.871 329 D CB -0.386 40.514 40.800 0.166 0.000 0.925 329 D HN 0.622 nan 8.370 nan 0.000 0.485 330 N N 0.141 118.889 118.700 0.079 0.000 2.279 330 N HA 0.226 4.964 4.740 -0.003 0.000 0.226 330 N C -0.270 175.276 175.510 0.059 0.000 1.126 330 N CA -0.089 52.993 53.050 0.054 0.000 0.846 330 N CB 0.487 39.001 38.487 0.046 0.000 1.050 330 N HN -0.030 nan 8.380 nan 0.000 0.502 331 L N -0.151 121.123 121.223 0.085 0.000 3.843 331 L HA -0.308 4.030 4.340 -0.003 0.000 0.411 331 L C -0.605 176.390 176.870 0.208 0.000 1.205 331 L CA 0.940 55.842 54.840 0.103 0.000 0.945 331 L CB -2.116 39.936 42.059 -0.012 0.000 1.929 331 L HN 0.493 nan 8.230 nan 0.000 0.934 332 Q N 1.178 121.100 119.800 0.203 0.000 2.245 332 Q HA 0.446 4.784 4.340 -0.003 0.000 0.256 332 Q C -2.023 174.025 176.000 0.080 0.000 0.942 332 Q CA -1.901 53.991 55.803 0.147 0.000 0.896 332 Q CB 1.600 30.363 28.738 0.043 0.000 1.272 332 Q HN 0.019 nan 8.270 nan 0.000 0.442 333 P HA 0.012 nan 4.420 nan 0.000 0.271 333 P C -0.950 176.159 177.300 -0.319 0.000 1.216 333 P CA 0.172 62.903 63.100 -0.615 0.000 0.771 333 P CB 0.926 32.105 31.700 -0.868 0.000 0.864 334 K N 4.018 124.251 120.400 -0.279 0.000 2.177 334 K HA 0.325 4.643 4.320 -0.003 0.000 0.238 334 K C -1.574 174.972 176.600 -0.090 0.000 1.015 334 K CA -1.908 54.299 56.287 -0.133 0.000 0.922 334 K CB -0.096 32.353 32.500 -0.085 0.000 1.127 334 K HN 0.119 nan 8.250 nan 0.000 0.469 335 P HA -0.238 nan 4.420 nan 0.000 0.216 335 P C 0.802 178.088 177.300 -0.023 0.000 1.150 335 P CA 1.471 64.556 63.100 -0.024 0.000 0.843 335 P CB 0.045 31.736 31.700 -0.014 0.000 0.787 336 A N -1.037 121.757 122.820 -0.044 0.000 1.903 336 A HA -0.290 4.028 4.320 -0.003 0.000 0.219 336 A C 2.286 179.711 177.584 -0.265 0.000 1.191 336 A CA 1.996 53.950 52.037 -0.138 0.000 0.638 336 A CB -2.027 16.826 19.000 -0.246 0.000 0.823 336 A HN 0.204 nan 8.150 nan 0.000 0.451 337 Y N 0.102 120.186 120.300 -0.361 0.000 2.128 337 Y HA -0.283 4.264 4.550 -0.004 0.000 0.284 337 Y C 2.564 178.332 175.900 -0.219 0.000 1.154 337 Y CA 2.584 60.471 58.100 -0.356 0.000 1.149 337 Y CB -0.370 37.816 38.460 -0.458 0.000 0.976 337 Y HN 0.397 nan 8.280 nan 0.000 0.505 338 Q N 0.265 120.089 119.800 0.041 0.000 2.224 338 Q HA -0.024 4.314 4.340 -0.003 0.000 0.203 338 Q C 2.357 178.323 176.000 -0.057 0.000 0.970 338 Q CA 1.577 57.385 55.803 0.009 0.000 0.865 338 Q CB -0.874 27.891 28.738 0.045 0.000 0.922 338 Q HN 0.565 nan 8.270 nan 0.000 0.445 339 G N -0.679 108.091 108.800 -0.050 0.000 2.418 339 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.217 339 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.217 339 G C 1.399 176.277 174.900 -0.036 0.000 1.158 339 G CA 1.017 46.112 45.100 -0.009 0.000 0.771 339 G HN 0.307 nan 8.290 nan 0.000 0.545 340 V N 0.601 120.441 119.914 -0.124 0.000 2.295 340 V HA -0.176 3.942 4.120 -0.003 0.000 0.246 340 V C 3.023 179.011 176.094 -0.177 0.000 1.049 340 V CA 1.481 63.694 62.300 -0.145 0.000 1.024 340 V CB -0.562 31.110 31.823 -0.252 0.000 0.648 340 V HN 0.240 nan 8.190 nan 0.000 0.447 341 V N 0.065 119.818 119.914 -0.269 0.000 2.287 341 V HA -0.321 3.797 4.120 -0.003 0.000 0.248 341 V C 2.454 178.491 176.094 -0.095 0.000 1.053 341 V CA 2.354 64.533 62.300 -0.203 0.000 1.027 341 V CB -0.717 31.002 31.823 -0.173 0.000 0.646 341 V HN 0.621 nan 8.190 nan 0.000 0.447 342 E N 0.086 120.249 120.200 -0.063 0.000 2.077 342 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 342 E C 2.329 178.922 176.600 -0.012 0.000 0.989 342 E CA 1.277 57.661 56.400 -0.026 0.000 0.800 342 E CB -0.365 29.328 29.700 -0.011 0.000 0.746 342 E HN 0.608 nan 8.360 nan 0.000 0.452 343 A N 1.157 123.974 122.820 -0.005 0.000 1.902 343 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 343 A C 2.164 179.766 177.584 0.030 0.000 1.181 343 A CA 1.104 53.155 52.037 0.024 0.000 0.623 343 A CB -0.588 18.439 19.000 0.046 0.000 0.818 343 A HN 0.142 nan 8.150 nan 0.000 0.443 344 L N -0.314 120.912 121.223 0.004 0.000 2.291 344 L HA -0.019 4.319 4.340 -0.003 0.000 0.214 344 L C 1.117 177.978 176.870 -0.016 0.000 1.120 344 L CA 0.118 54.957 54.840 -0.002 0.000 0.799 344 L CB -0.282 41.740 42.059 -0.062 0.000 0.925 344 L HN 0.221 nan 8.230 nan 0.000 0.446 347 G N 0.000 108.803 108.800 0.004 0.000 5.446 347 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 347 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 347 G CA 0.000 45.105 45.100 0.009 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925