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 1o60_1_D DATA FIRST_RESID 2 DATA SEQUENCE QNKIVKIGNI DVANDKPFVL FGGXNVLESR DXAXQVCEAY VKVTEKLGVP DATA SEQUENCE YVFKASFDKA NRSSIHSYRG PGXEEGLKIF QELKDTFGVK IITDVHEIYQ DATA SEQUENCE CQPVADVVDI IQLPAFLARQ TDLVEAXAKT GAVINVKKPQ FLSPSQXGNI DATA SEQUENCE VEKIEECGND KIILCDRGTN FGYDNLIVDX LGFSVXKKAS KGSPVIFDVT DATA SEQUENCE HSLQXXXXXX XXXXXXRAQV TELARSGLAV GIAGLFLEAH PNPNQAKCDG DATA SEQUENCE PSALPLSALE GFVSQXKAID DLVKSFPELD T 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.012 176.000 0.019 0.000 1.003 2 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 2 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 3 N N 3.424 122.137 118.700 0.022 0.000 2.497 3 N HA 0.189 4.930 4.740 0.000 0.000 0.271 3 N C -0.915 174.610 175.510 0.024 0.000 1.142 3 N CA 0.099 53.165 53.050 0.026 0.000 0.965 3 N CB 0.939 39.443 38.487 0.029 0.000 1.077 3 N HN 0.442 nan 8.380 nan 0.000 0.462 4 K N 1.798 122.214 120.400 0.026 0.000 2.237 4 K HA 0.371 4.691 4.320 0.000 0.000 0.270 4 K C 0.097 176.714 176.600 0.028 0.000 1.015 4 K CA -0.127 56.175 56.287 0.024 0.000 0.949 4 K CB 1.081 33.594 32.500 0.022 0.000 0.976 4 K HN 0.409 nan 8.250 nan 0.000 0.472 5 I N 2.628 123.213 120.570 0.025 0.000 2.330 5 I HA 0.151 4.322 4.170 0.000 0.000 0.289 5 I C -0.647 175.487 176.117 0.028 0.000 1.001 5 I CA -0.986 60.330 61.300 0.027 0.000 1.193 5 I CB 1.499 39.511 38.000 0.021 0.000 1.345 5 I HN 0.181 nan 8.210 nan 0.000 0.461 6 V N 7.194 127.132 119.914 0.038 0.000 2.370 6 V HA 0.286 4.406 4.120 0.000 0.000 0.283 6 V C 0.132 176.249 176.094 0.039 0.000 1.023 6 V CA -0.846 61.478 62.300 0.040 0.000 0.857 6 V CB 1.238 33.092 31.823 0.051 0.000 0.985 6 V HN 0.627 nan 8.190 nan 0.000 0.443 7 K N 5.815 126.230 120.400 0.026 0.000 2.201 7 K HA 0.616 4.937 4.320 0.000 0.000 0.278 7 K C -0.827 175.782 176.600 0.015 0.000 1.027 7 K CA -0.362 55.935 56.287 0.016 0.000 0.909 7 K CB 1.736 34.241 32.500 0.008 0.000 1.062 7 K HN 0.531 nan 8.250 nan 0.000 0.465 8 I N 3.116 123.689 120.570 0.005 0.000 2.503 8 I HA 0.162 4.333 4.170 0.000 0.000 0.277 8 I C 0.866 176.970 176.117 -0.022 0.000 1.078 8 I CA -0.139 61.158 61.300 -0.004 0.000 1.184 8 I CB 0.746 38.741 38.000 -0.007 0.000 1.353 8 I HN 1.015 nan 8.210 nan 0.000 0.490 9 G N 5.512 114.303 108.800 -0.014 0.000 2.561 9 G HA2 -0.390 3.570 3.960 0.000 0.000 0.289 9 G HA3 -0.390 3.570 3.960 0.000 0.000 0.289 9 G C 0.568 175.458 174.900 -0.016 0.000 1.169 9 G CA 0.702 45.793 45.100 -0.016 0.000 0.980 9 G HN 0.770 nan 8.290 nan 0.000 0.550 10 N N 1.078 119.766 118.700 -0.020 0.000 2.314 10 N HA 0.285 5.025 4.740 0.000 0.000 0.200 10 N C 0.614 176.107 175.510 -0.027 0.000 1.135 10 N CA 0.303 53.342 53.050 -0.019 0.000 0.835 10 N CB -0.064 38.413 38.487 -0.016 0.000 0.989 10 N HN 0.715 nan 8.380 nan 0.000 0.478 11 I N 0.463 121.011 120.570 -0.036 0.000 2.385 11 I HA 0.174 4.344 4.170 0.000 0.000 0.294 11 I C -0.460 175.640 176.117 -0.028 0.000 0.988 11 I CA -0.617 60.653 61.300 -0.050 0.000 1.265 11 I CB 0.932 38.877 38.000 -0.091 0.000 1.388 11 I HN -0.133 nan 8.210 nan 0.000 0.480 12 D N 5.852 126.238 120.400 -0.023 0.000 2.303 12 D HA 0.358 4.998 4.640 0.000 0.000 0.236 12 D C -0.695 175.612 176.300 0.012 0.000 1.068 12 D CA -0.123 53.876 54.000 -0.001 0.000 0.830 12 D CB 2.244 43.044 40.800 -0.001 0.000 1.109 12 D HN 0.030 nan 8.370 nan 0.000 0.496 13 V N 1.588 121.526 119.914 0.040 0.000 2.370 13 V HA 0.858 4.979 4.120 0.000 0.000 0.283 13 V C 0.101 176.239 176.094 0.074 0.000 1.023 13 V CA -0.530 61.818 62.300 0.079 0.000 0.857 13 V CB 1.168 33.081 31.823 0.150 0.000 0.985 13 V HN 0.720 nan 8.190 nan 0.000 0.443 14 A N 3.643 126.507 122.820 0.075 0.000 2.605 14 A HA 0.539 4.859 4.320 0.000 0.000 0.294 14 A C 0.427 178.050 177.584 0.066 0.000 1.062 14 A CA -0.647 51.428 52.037 0.062 0.000 0.682 14 A CB 1.154 20.180 19.000 0.043 0.000 1.278 14 A HN 0.540 nan 8.150 nan 0.000 0.410 15 N N 0.959 119.693 118.700 0.056 0.000 2.272 15 N HA -0.146 4.594 4.740 0.000 0.000 0.185 15 N C 0.423 175.957 175.510 0.040 0.000 1.014 15 N CA 1.924 55.003 53.050 0.048 0.000 0.870 15 N CB 0.045 38.556 38.487 0.041 0.000 0.975 15 N HN 0.810 nan 8.380 nan 0.000 0.433 16 D N -0.892 119.530 120.400 0.038 0.000 2.440 16 D HA 0.113 4.753 4.640 0.000 0.000 0.216 16 D C 0.129 176.447 176.300 0.030 0.000 1.150 16 D CA -0.007 54.012 54.000 0.031 0.000 0.832 16 D CB 0.125 40.942 40.800 0.028 0.000 0.992 16 D HN -0.010 nan 8.370 nan 0.000 0.502 17 K N 0.567 120.989 120.400 0.038 0.000 2.185 17 K HA 0.484 4.804 4.320 0.000 0.000 0.240 17 K C -2.697 173.931 176.600 0.047 0.000 0.983 17 K CA -2.227 54.079 56.287 0.032 0.000 0.873 17 K CB 1.222 33.737 32.500 0.025 0.000 1.118 17 K HN -0.159 nan 8.250 nan 0.000 0.441 18 P HA -0.132 nan 4.420 nan 0.000 0.264 18 P C -0.525 176.820 177.300 0.076 0.000 1.179 18 P CA 0.163 63.296 63.100 0.055 0.000 0.763 18 P CB 0.115 31.813 31.700 -0.002 0.000 0.806 19 F N 2.855 122.807 119.950 0.003 0.000 2.496 19 F HA 0.365 4.892 4.527 0.000 0.000 0.344 19 F C -0.659 175.156 175.800 0.024 0.000 1.155 19 F CA -0.766 57.252 58.000 0.030 0.000 1.302 19 F CB 0.040 39.062 39.000 0.037 0.000 1.159 19 F HN 0.007 nan 8.300 nan 0.000 0.595 20 V N 5.228 125.078 119.914 -0.106 0.000 2.435 20 V HA 0.310 4.430 4.120 0.000 0.000 0.290 20 V C -0.517 175.460 176.094 -0.194 0.000 1.030 20 V CA -0.857 61.242 62.300 -0.335 0.000 0.881 20 V CB 1.314 32.934 31.823 -0.338 0.000 0.983 20 V HN 0.847 nan 8.190 nan 0.000 0.445 21 L N 5.925 126.967 121.223 -0.302 0.000 2.268 21 L HA 0.529 4.869 4.340 0.000 0.000 0.289 21 L C -0.803 175.975 176.870 -0.153 0.000 1.064 21 L CA 0.297 55.165 54.840 0.048 0.000 0.824 21 L CB 0.119 42.307 42.059 0.214 0.000 1.202 21 L HN 0.467 nan 8.230 nan 0.000 0.433 22 F N 4.653 124.584 119.950 -0.030 0.000 2.384 22 F HA 0.610 5.138 4.527 0.001 0.000 0.359 22 F C 1.061 176.592 175.800 -0.447 0.000 1.143 22 F CA -0.396 57.440 58.000 -0.274 0.000 1.216 22 F CB 0.775 39.657 39.000 -0.196 0.000 1.512 22 F HN 0.574 nan 8.300 nan 0.000 0.573 23 G N 0.527 109.119 108.800 -0.347 0.000 2.542 23 G HA2 0.719 4.679 3.960 0.000 0.000 0.311 23 G HA3 0.719 4.679 3.960 0.000 0.000 0.311 23 G C -0.633 173.663 174.900 -1.005 0.000 1.298 23 G CA -0.782 44.019 45.100 -0.499 0.000 0.973 23 G HN 0.841 nan 8.290 nan 0.000 0.487 27 V N 2.410 122.421 119.914 0.161 0.000 3.040 27 V HA 0.525 4.645 4.120 0.000 0.000 0.312 27 V C -0.632 175.583 176.094 0.203 0.000 1.115 27 V CA -0.699 61.705 62.300 0.173 0.000 0.998 27 V CB 1.999 33.941 31.823 0.198 0.000 1.042 27 V HN 0.177 nan 8.190 nan 0.000 0.433 28 L N 4.985 126.324 121.223 0.193 0.000 2.451 28 L HA 0.240 4.581 4.340 0.000 0.000 0.272 28 L C 1.490 178.483 176.870 0.205 0.000 1.258 28 L CA 0.277 55.227 54.840 0.183 0.000 1.132 28 L CB -0.299 41.820 42.059 0.100 0.000 1.361 28 L HN 0.773 nan 8.230 nan 0.000 0.438 29 E N 0.966 121.290 120.200 0.207 0.000 2.153 29 E HA -0.122 4.228 4.350 0.000 0.000 0.194 29 E C 0.603 177.282 176.600 0.132 0.000 0.988 29 E CA 1.136 57.649 56.400 0.188 0.000 0.811 29 E CB 0.194 29.964 29.700 0.117 0.000 0.746 29 E HN 0.731 nan 8.360 nan 0.000 0.466 30 S N -1.744 114.018 115.700 0.103 0.000 2.595 30 S HA 0.269 4.740 4.470 0.000 0.000 0.270 30 S C 0.203 174.841 174.600 0.063 0.000 1.145 30 S CA -1.021 57.223 58.200 0.073 0.000 0.825 30 S CB 2.014 65.242 63.200 0.046 0.000 1.107 30 S HN -0.017 nan 8.310 nan 0.000 0.461 31 R N 0.740 121.268 120.500 0.046 0.000 2.096 31 R HA -0.048 4.292 4.340 0.000 0.000 0.235 31 R C -0.257 176.071 176.300 0.046 0.000 1.127 31 R CA 1.683 57.806 56.100 0.038 0.000 0.968 31 R CB -1.124 29.190 30.300 0.024 0.000 0.861 31 R HN 0.789 nan 8.270 nan 0.000 0.440 37 V N 1.372 121.321 119.914 0.059 0.000 2.307 37 V HA -0.250 3.870 4.120 0.000 0.000 0.245 37 V C 2.404 178.631 176.094 0.221 0.000 1.045 37 V CA 1.996 64.390 62.300 0.157 0.000 1.024 37 V CB -0.561 31.418 31.823 0.260 0.000 0.651 37 V HN 0.710 nan 8.190 nan 0.000 0.449 38 C N 0.139 119.485 119.300 0.076 0.000 2.429 38 C HA -0.197 4.263 4.460 0.000 0.000 0.277 38 C C 2.854 177.551 174.990 -0.487 0.000 1.262 38 C CA 1.830 60.741 59.018 -0.179 0.000 1.733 38 C CB -0.817 26.515 27.740 -0.681 0.000 2.010 38 C HN 0.742 nan 8.230 nan 0.000 0.483 39 E N 0.253 120.065 120.200 -0.646 0.000 2.085 39 E HA -0.166 4.184 4.350 0.000 0.000 0.194 39 E C 2.167 178.626 176.600 -0.235 0.000 0.994 39 E CA 1.522 57.599 56.400 -0.539 0.000 0.801 39 E CB -0.237 29.398 29.700 -0.110 0.000 0.743 39 E HN 0.690 nan 8.360 nan 0.000 0.453 40 A N -0.102 122.630 122.820 -0.147 0.000 1.902 40 A HA -0.165 4.155 4.320 0.000 0.000 0.217 40 A C 1.923 179.383 177.584 -0.205 0.000 1.181 40 A CA 1.413 53.359 52.037 -0.151 0.000 0.623 40 A CB -0.928 17.976 19.000 -0.160 0.000 0.818 40 A HN 0.452 nan 8.150 nan 0.000 0.443 41 Y N -0.476 119.669 120.300 -0.258 0.000 2.242 41 Y HA -0.140 4.411 4.550 0.000 0.000 0.291 41 Y C 2.585 178.133 175.900 -0.586 0.000 1.137 41 Y CA 1.457 59.297 58.100 -0.434 0.000 1.181 41 Y CB -0.293 37.831 38.460 -0.561 0.000 0.989 41 Y HN 0.106 nan 8.280 nan 0.000 0.527 42 V N 0.204 119.929 119.914 -0.316 0.000 2.515 42 V HA -0.293 3.827 4.120 0.000 0.000 0.250 42 V C 2.334 178.334 176.094 -0.156 0.000 1.058 42 V CA 1.967 64.115 62.300 -0.255 0.000 1.064 42 V CB -0.442 31.269 31.823 -0.187 0.000 0.675 42 V HN 0.330 nan 8.190 nan 0.000 0.461 43 K N -0.095 120.224 120.400 -0.136 0.000 2.025 43 K HA -0.133 4.188 4.320 0.000 0.000 0.207 43 K C 2.089 178.634 176.600 -0.092 0.000 1.049 43 K CA 1.565 57.801 56.287 -0.084 0.000 0.933 43 K CB -0.139 32.318 32.500 -0.072 0.000 0.714 43 K HN 0.305 nan 8.250 nan 0.000 0.438 44 V N 1.430 121.268 119.914 -0.127 0.000 2.295 44 V HA -0.267 3.853 4.120 0.000 0.000 0.246 44 V C 2.546 178.584 176.094 -0.093 0.000 1.049 44 V CA 2.410 64.646 62.300 -0.106 0.000 1.024 44 V CB -0.892 30.850 31.823 -0.135 0.000 0.648 44 V HN 0.673 nan 8.190 nan 0.000 0.447 45 T N -2.047 112.422 114.554 -0.140 0.000 2.904 45 T HA -0.149 4.201 4.350 0.000 0.000 0.267 45 T C 1.649 176.305 174.700 -0.073 0.000 1.059 45 T CA 1.433 63.465 62.100 -0.114 0.000 1.137 45 T CB -0.329 68.435 68.868 -0.173 0.000 0.879 45 T HN 0.570 nan 8.240 nan 0.000 0.467 46 E N 1.096 121.256 120.200 -0.067 0.000 2.106 46 E HA -0.075 4.276 4.350 0.000 0.000 0.192 46 E C 2.299 178.881 176.600 -0.030 0.000 0.984 46 E CA 0.789 57.168 56.400 -0.035 0.000 0.806 46 E CB -0.110 29.578 29.700 -0.019 0.000 0.750 46 E HN 0.536 nan 8.360 nan 0.000 0.458 47 K N 0.989 121.369 120.400 -0.034 0.000 2.026 47 K HA -0.126 4.194 4.320 0.000 0.000 0.208 47 K C 2.058 178.646 176.600 -0.021 0.000 1.048 47 K CA 1.008 57.280 56.287 -0.025 0.000 0.929 47 K CB 0.001 32.485 32.500 -0.028 0.000 0.713 47 K HN 0.088 nan 8.250 nan 0.000 0.439 48 L N -0.524 120.685 121.223 -0.023 0.000 2.341 48 L HA 0.078 4.418 4.340 0.000 0.000 0.214 48 L C 0.919 177.777 176.870 -0.020 0.000 1.115 48 L CA 0.557 55.389 54.840 -0.013 0.000 0.820 48 L CB 0.041 42.101 42.059 0.001 0.000 0.944 48 L HN 0.570 nan 8.230 nan 0.000 0.452 49 G N 0.837 109.617 108.800 -0.032 0.000 2.291 49 G HA2 -0.203 3.757 3.960 0.000 0.000 0.271 49 G HA3 -0.203 3.757 3.960 0.000 0.000 0.271 49 G C -0.297 174.563 174.900 -0.067 0.000 1.099 49 G CA -0.094 44.983 45.100 -0.040 0.000 0.919 49 G HN 0.072 nan 8.290 nan 0.000 0.496 50 V N 1.099 120.957 119.914 -0.092 0.000 2.417 50 V HA 0.511 4.632 4.120 0.000 0.000 0.291 50 V C -1.631 174.362 176.094 -0.168 0.000 1.024 50 V CA -1.799 60.389 62.300 -0.187 0.000 0.861 50 V CB 1.965 33.649 31.823 -0.232 0.000 0.985 50 V HN 0.218 nan 8.190 nan 0.000 0.436 51 P HA 0.142 nan 4.420 nan 0.000 0.265 51 P C -1.405 175.802 177.300 -0.156 0.000 1.193 51 P CA 0.233 63.231 63.100 -0.170 0.000 0.765 51 P CB 0.127 31.707 31.700 -0.201 0.000 0.823 52 Y N 2.913 123.062 120.300 -0.253 0.000 2.492 52 Y HA 0.554 5.105 4.550 0.001 0.000 0.346 52 Y C -1.567 174.173 175.900 -0.267 0.000 0.997 52 Y CA -1.050 56.893 58.100 -0.262 0.000 1.025 52 Y CB 1.703 40.077 38.460 -0.144 0.000 1.263 52 Y HN 0.113 nan 8.280 nan 0.000 0.454 53 V N 7.344 126.582 119.914 -1.127 0.000 2.483 53 V HA 0.272 4.393 4.120 0.000 0.000 0.297 53 V C -0.783 174.605 176.094 -1.177 0.000 1.027 53 V CA -0.944 60.792 62.300 -0.941 0.000 0.855 53 V CB 1.291 32.746 31.823 -0.613 0.000 0.995 53 V HN 0.698 nan 8.190 nan 0.000 0.424 54 F N 5.698 125.024 119.950 -1.040 0.000 2.456 54 F HA 0.632 5.159 4.527 0.000 0.000 0.358 54 F C 0.100 175.664 175.800 -0.393 0.000 1.095 54 F CA -0.040 57.568 58.000 -0.653 0.000 1.216 54 F CB 0.805 39.642 39.000 -0.272 0.000 1.125 54 F HN 0.485 nan 8.300 nan 0.000 0.549 55 K N 5.086 124.812 120.400 -1.123 0.000 2.316 55 K HA 0.860 5.180 4.320 0.000 0.000 0.251 55 K C -1.977 174.103 176.600 -0.866 0.000 0.934 55 K CA -0.554 55.258 56.287 -0.792 0.000 0.802 55 K CB 1.602 33.694 32.500 -0.681 0.000 1.171 55 K HN 0.847 nan 8.250 nan 0.000 0.426 56 A N 2.040 124.689 122.820 -0.285 0.000 2.582 56 A HA 0.549 4.870 4.320 0.000 0.000 0.297 56 A C -1.316 176.414 177.584 0.243 0.000 1.059 56 A CA -0.764 51.281 52.037 0.013 0.000 0.705 56 A CB 1.139 20.290 19.000 0.251 0.000 1.279 56 A HN 0.593 nan 8.150 nan 0.000 0.404 57 S N 0.669 116.464 115.700 0.159 0.000 2.562 57 S HA 0.524 4.994 4.470 0.000 0.000 0.275 57 S C 0.593 175.270 174.600 0.129 0.000 1.281 57 S CA -0.043 58.214 58.200 0.094 0.000 1.045 57 S CB 0.273 63.481 63.200 0.013 0.000 0.962 57 S HN 1.055 nan 8.310 nan 0.000 0.503 58 F N 0.036 120.079 119.950 0.154 0.000 2.714 58 F HA 0.518 5.045 4.527 0.000 0.000 0.294 58 F C 0.309 176.115 175.800 0.010 0.000 1.120 58 F CA -0.532 57.490 58.000 0.036 0.000 1.398 58 F CB 0.065 39.069 39.000 0.006 0.000 1.120 58 F HN 0.441 nan 8.300 nan 0.000 0.589 59 D N 0.422 120.634 120.400 -0.313 0.000 2.857 59 D HA 0.293 4.933 4.640 0.000 0.000 0.227 59 D C -1.419 174.683 176.300 -0.329 0.000 1.192 59 D CA -0.622 53.241 54.000 -0.228 0.000 0.857 59 D CB 1.590 42.286 40.800 -0.174 0.000 1.645 59 D HN -0.102 nan 8.370 nan 0.000 0.482 60 K N 2.791 123.024 120.400 -0.278 0.000 2.347 60 K HA 0.517 4.838 4.320 0.000 0.000 0.262 60 K C 0.082 176.513 176.600 -0.280 0.000 1.052 60 K CA -0.490 55.652 56.287 -0.242 0.000 0.946 60 K CB 1.573 33.996 32.500 -0.129 0.000 1.220 60 K HN 0.465 nan 8.250 nan 0.000 0.450 61 A N 3.068 125.636 122.820 -0.419 0.000 2.067 61 A HA -0.083 4.237 4.320 0.000 0.000 0.217 61 A C 0.689 178.209 177.584 -0.105 0.000 1.156 61 A CA 0.776 52.622 52.037 -0.318 0.000 0.683 61 A CB -0.084 18.657 19.000 -0.433 0.000 0.808 61 A HN 0.706 nan 8.150 nan 0.000 0.455 62 N N 0.089 118.763 118.700 -0.043 0.000 2.599 62 N HA 0.162 4.902 4.740 0.000 0.000 0.309 62 N C -0.438 175.094 175.510 0.037 0.000 1.743 62 N CA -0.271 52.804 53.050 0.043 0.000 0.918 62 N CB 0.654 39.250 38.487 0.181 0.000 1.339 62 N HN 0.272 nan 8.380 nan 0.000 0.493 63 R N 0.461 120.963 120.500 0.003 0.000 2.649 63 R HA 0.156 4.496 4.340 0.000 0.000 0.270 63 R C 1.472 177.785 176.300 0.022 0.000 1.105 63 R CA -0.032 56.079 56.100 0.019 0.000 1.193 63 R CB 0.740 31.049 30.300 0.015 0.000 1.120 63 R HN 0.298 nan 8.270 nan 0.000 0.561 64 S N -0.629 115.091 115.700 0.033 0.000 2.406 64 S HA -0.080 4.390 4.470 0.000 0.000 0.228 64 S C 1.027 175.638 174.600 0.019 0.000 1.020 64 S CA 0.505 58.722 58.200 0.028 0.000 0.965 64 S CB 0.116 63.338 63.200 0.036 0.000 0.798 64 S HN 0.480 nan 8.310 nan 0.000 0.488 65 S N 0.007 115.720 115.700 0.023 0.000 2.599 65 S HA 0.562 5.032 4.470 0.000 0.000 0.294 65 S C 0.904 175.477 174.600 -0.046 0.000 1.094 65 S CA -0.706 57.500 58.200 0.011 0.000 0.931 65 S CB 1.209 64.458 63.200 0.081 0.000 1.093 65 S HN 0.435 nan 8.310 nan 0.000 0.488 66 I N 0.234 120.712 120.570 -0.153 0.000 2.756 66 I HA 0.025 4.195 4.170 0.000 0.000 0.262 66 I C 1.232 177.184 176.117 -0.275 0.000 1.225 66 I CA 1.289 62.445 61.300 -0.239 0.000 1.472 66 I CB -0.602 37.201 38.000 -0.328 0.000 1.094 66 I HN 0.675 nan 8.210 nan 0.000 0.454 67 H N 0.615 119.696 119.070 0.019 0.000 2.553 67 H HA 0.283 4.839 4.556 0.001 0.000 0.265 67 H C 1.053 176.408 175.328 0.044 0.000 0.964 67 H CA -0.167 55.898 56.048 0.029 0.000 1.156 67 H CB 0.188 29.968 29.762 0.029 0.000 1.411 67 H HN 0.244 nan 8.280 nan 0.000 0.558 68 S N 0.706 116.478 115.700 0.119 0.000 2.566 68 S HA -0.112 4.358 4.470 0.000 0.000 0.280 68 S C -0.277 174.397 174.600 0.123 0.000 1.343 68 S CA -0.373 57.897 58.200 0.117 0.000 1.036 68 S CB 0.266 63.511 63.200 0.075 0.000 0.866 68 S HN 0.335 nan 8.310 nan 0.000 0.526 69 Y N 2.372 122.699 120.300 0.045 0.000 2.544 69 Y HA 0.088 4.639 4.550 0.000 0.000 0.330 69 Y C 1.237 177.155 175.900 0.030 0.000 1.136 69 Y CA 0.270 58.394 58.100 0.041 0.000 1.417 69 Y CB 0.243 38.728 38.460 0.042 0.000 1.229 69 Y HN 0.598 nan 8.280 nan 0.000 0.532 70 R N 4.063 124.181 120.500 -0.636 0.000 2.437 70 R HA 0.330 4.670 4.340 0.000 0.000 0.257 70 R C 0.470 176.398 176.300 -0.620 0.000 0.927 70 R CA 0.281 56.090 56.100 -0.485 0.000 1.078 70 R CB 0.411 30.557 30.300 -0.256 0.000 1.161 70 R HN 1.006 nan 8.270 nan 0.000 0.529 71 G N 1.883 109.930 108.800 -1.255 0.000 2.661 71 G HA2 -0.175 3.785 3.960 0.000 0.000 0.685 71 G HA3 -0.175 3.785 3.960 0.000 0.000 0.685 71 G C -2.115 172.645 174.900 -0.233 0.000 1.298 71 G CA -0.663 44.117 45.100 -0.533 0.000 0.855 71 G HN -0.046 nan 8.290 nan 0.000 0.560 72 P HA 0.269 nan 4.420 nan 0.000 0.225 72 P C 1.295 178.623 177.300 0.046 0.000 1.156 72 P CA 2.289 65.414 63.100 0.042 0.000 0.787 72 P CB 0.017 31.750 31.700 0.056 0.000 0.802 76 E N 1.190 121.343 120.200 -0.077 0.000 2.106 76 E HA -0.037 4.314 4.350 0.000 0.000 0.192 76 E C 1.819 178.346 176.600 -0.121 0.000 0.984 76 E CA 1.625 57.985 56.400 -0.066 0.000 0.806 76 E CB -0.454 29.231 29.700 -0.026 0.000 0.750 76 E HN 0.343 nan 8.360 nan 0.000 0.458 77 G N 0.435 109.128 108.800 -0.178 0.000 2.418 77 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 77 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 77 G C 1.563 176.168 174.900 -0.492 0.000 1.158 77 G CA 0.696 45.594 45.100 -0.335 0.000 0.771 77 G HN 0.265 nan 8.290 nan 0.000 0.545 78 L N -0.064 120.992 121.223 -0.277 0.000 2.131 78 L HA -0.064 4.276 4.340 0.000 0.000 0.210 78 L C 2.944 179.803 176.870 -0.020 0.000 1.092 78 L CA 1.155 55.962 54.840 -0.057 0.000 0.759 78 L CB -0.332 41.707 42.059 -0.034 0.000 0.903 78 L HN 0.225 nan 8.230 nan 0.000 0.435 79 K N 0.355 120.716 120.400 -0.065 0.000 2.057 79 K HA -0.146 4.175 4.320 0.000 0.000 0.207 79 K C 2.061 178.648 176.600 -0.022 0.000 1.049 79 K CA 1.289 57.558 56.287 -0.029 0.000 0.931 79 K CB -0.166 32.314 32.500 -0.033 0.000 0.714 79 K HN 0.242 nan 8.250 nan 0.000 0.440 80 I N 0.274 120.794 120.570 -0.083 0.000 2.226 80 I HA -0.257 3.913 4.170 0.000 0.000 0.245 80 I C 1.926 178.064 176.117 0.034 0.000 1.100 80 I CA 1.095 62.357 61.300 -0.063 0.000 1.374 80 I CB -0.223 37.706 38.000 -0.119 0.000 1.057 80 I HN 0.016 nan 8.210 nan 0.000 0.413 81 F N 1.164 121.146 119.950 0.053 0.000 2.134 81 F HA -0.227 4.300 4.527 0.000 0.000 0.299 81 F C 2.701 178.512 175.800 0.018 0.000 1.097 81 F CA 1.226 59.256 58.000 0.051 0.000 1.264 81 F CB -1.144 37.904 39.000 0.080 0.000 1.001 81 F HN 0.149 nan 8.300 nan 0.000 0.479 82 Q N -0.208 119.711 119.800 0.198 0.000 2.170 82 Q HA -0.246 4.094 4.340 0.000 0.000 0.203 82 Q C 2.152 178.188 176.000 0.061 0.000 0.976 82 Q CA 1.647 57.511 55.803 0.102 0.000 0.858 82 Q CB -0.396 28.382 28.738 0.066 0.000 0.907 82 Q HN 0.556 nan 8.270 nan 0.000 0.433 83 E N 0.995 121.225 120.200 0.050 0.000 2.072 83 E HA -0.163 4.187 4.350 0.000 0.000 0.191 83 E C 1.971 178.581 176.600 0.017 0.000 0.985 83 E CA 0.628 57.036 56.400 0.014 0.000 0.801 83 E CB -0.014 29.689 29.700 0.006 0.000 0.750 83 E HN 0.284 nan 8.360 nan 0.000 0.452 84 L N 0.564 121.830 121.223 0.071 0.000 2.093 84 L HA -0.160 4.181 4.340 0.000 0.000 0.208 84 L C 2.552 179.486 176.870 0.107 0.000 1.085 84 L CA 1.194 56.105 54.840 0.118 0.000 0.755 84 L CB -0.391 41.668 42.059 0.000 0.000 0.904 84 L HN 0.071 nan 8.230 nan 0.000 0.435 85 K N 0.007 120.448 120.400 0.069 0.000 2.025 85 K HA -0.204 4.116 4.320 0.000 0.000 0.207 85 K C 1.720 178.330 176.600 0.017 0.000 1.049 85 K CA 1.821 58.136 56.287 0.048 0.000 0.933 85 K CB -0.280 32.242 32.500 0.038 0.000 0.714 85 K HN 0.192 nan 8.250 nan 0.000 0.438 86 D N 0.249 120.645 120.400 -0.008 0.000 2.097 86 D HA -0.123 4.517 4.640 0.000 0.000 0.195 86 D C 1.684 177.923 176.300 -0.102 0.000 0.989 86 D CA 1.586 55.561 54.000 -0.043 0.000 0.827 86 D CB 0.154 40.928 40.800 -0.043 0.000 0.966 86 D HN 0.076 nan 8.370 nan 0.000 0.456 87 T N -1.164 113.279 114.554 -0.185 0.000 2.732 87 T HA -0.061 4.289 4.350 0.000 0.000 0.261 87 T C 1.252 175.646 174.700 -0.509 0.000 1.040 87 T CA 1.008 62.848 62.100 -0.433 0.000 1.145 87 T CB -0.263 68.177 68.868 -0.712 0.000 0.866 87 T HN 0.139 nan 8.240 nan 0.000 0.427 88 F N 0.129 120.063 119.950 -0.027 0.000 2.720 88 F HA 0.438 4.965 4.527 0.000 0.000 0.301 88 F C 1.907 177.703 175.800 -0.006 0.000 1.103 88 F CA -0.142 57.848 58.000 -0.015 0.000 1.291 88 F CB -0.157 38.832 39.000 -0.018 0.000 1.086 88 F HN 0.293 nan 8.300 nan 0.000 0.592 89 G N 1.391 110.268 108.800 0.127 0.000 2.153 89 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 89 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 89 G C 0.283 175.231 174.900 0.079 0.000 0.994 89 G CA 0.171 45.316 45.100 0.076 0.000 0.698 89 G HN 0.447 nan 8.290 nan 0.000 0.521 90 V N -2.880 117.100 119.914 0.109 0.000 3.051 90 V HA 0.652 4.772 4.120 0.000 0.000 0.306 90 V C 0.695 176.784 176.094 -0.007 0.000 1.083 90 V CA -1.074 61.265 62.300 0.066 0.000 1.104 90 V CB 1.140 33.012 31.823 0.081 0.000 1.027 90 V HN 0.222 nan 8.190 nan 0.000 0.483 91 K N 2.827 123.184 120.400 -0.072 0.000 2.144 91 K HA 0.657 4.977 4.320 0.000 0.000 0.270 91 K C -0.696 175.822 176.600 -0.137 0.000 1.005 91 K CA -0.309 55.916 56.287 -0.104 0.000 0.932 91 K CB 1.921 34.342 32.500 -0.132 0.000 1.021 91 K HN 0.699 nan 8.250 nan 0.000 0.462 92 I N 2.188 122.678 120.570 -0.134 0.000 2.608 92 I HA 0.419 4.589 4.170 0.000 0.000 0.295 92 I C -0.468 175.531 176.117 -0.197 0.000 1.049 92 I CA -0.955 60.238 61.300 -0.180 0.000 1.063 92 I CB 2.112 39.923 38.000 -0.314 0.000 1.248 92 I HN 0.458 nan 8.210 nan 0.000 0.424 93 I N 4.318 124.770 120.570 -0.196 0.000 2.509 93 I HA 0.607 4.777 4.170 0.000 0.000 0.293 93 I C -0.731 175.300 176.117 -0.143 0.000 1.020 93 I CA 0.219 61.446 61.300 -0.122 0.000 1.088 93 I CB 1.895 39.890 38.000 -0.008 0.000 1.267 93 I HN 0.602 nan 8.210 nan 0.000 0.430 94 T N 4.509 119.023 114.554 -0.066 0.000 2.843 94 T HA 0.395 4.745 4.350 0.000 0.000 0.302 94 T C -1.829 172.882 174.700 0.017 0.000 1.232 94 T CA -0.666 61.459 62.100 0.042 0.000 1.009 94 T CB 1.279 70.296 68.868 0.249 0.000 1.254 94 T HN 0.724 nan 8.240 nan 0.000 0.504 95 D N 1.056 121.422 120.400 -0.057 0.000 2.217 95 D HA 0.567 5.207 4.640 0.000 0.000 0.248 95 D C -0.038 176.036 176.300 -0.377 0.000 1.008 95 D CA -0.656 53.212 54.000 -0.221 0.000 0.914 95 D CB 1.373 42.004 40.800 -0.282 0.000 1.182 95 D HN 0.519 nan 8.370 nan 0.000 0.451 96 V N -1.662 117.990 119.914 -0.438 0.000 2.735 96 V HA 0.530 4.650 4.120 0.000 0.000 0.310 96 V C -0.606 175.143 176.094 -0.575 0.000 1.061 96 V CA -0.628 61.465 62.300 -0.346 0.000 0.913 96 V CB 1.682 33.465 31.823 -0.066 0.000 1.005 96 V HN 0.692 nan 8.190 nan 0.000 0.428 97 H N 0.750 119.777 119.070 -0.071 0.000 3.058 97 H HA 0.489 5.045 4.556 0.000 0.000 0.258 97 H C 0.047 175.352 175.328 -0.038 0.000 1.015 97 H CA 0.016 56.030 56.048 -0.055 0.000 1.210 97 H CB 0.775 30.500 29.762 -0.062 0.000 1.481 97 H HN 0.657 nan 8.280 nan 0.000 0.492 98 E N 0.884 121.087 120.200 0.005 0.000 2.256 98 E HA 0.177 4.527 4.350 0.000 0.000 0.267 98 E C 1.108 177.639 176.600 -0.116 0.000 0.892 98 E CA -0.442 55.927 56.400 -0.050 0.000 0.775 98 E CB 2.355 31.981 29.700 -0.123 0.000 1.207 98 E HN 0.265 nan 8.360 nan 0.000 0.420 99 I N -0.180 120.383 120.570 -0.010 0.000 2.208 99 I HA -0.325 3.845 4.170 0.000 0.000 0.245 99 I C 2.158 178.283 176.117 0.014 0.000 1.097 99 I CA 1.558 62.868 61.300 0.016 0.000 1.363 99 I CB -0.663 37.380 38.000 0.071 0.000 1.051 99 I HN 0.556 nan 8.210 nan 0.000 0.413 100 Y N 1.870 122.203 120.300 0.055 0.000 2.497 100 Y HA -0.000 4.550 4.550 0.000 0.000 0.292 100 Y C 2.195 178.128 175.900 0.056 0.000 1.137 100 Y CA 0.744 58.873 58.100 0.048 0.000 1.285 100 Y CB -1.138 37.347 38.460 0.042 0.000 0.991 100 Y HN 0.266 nan 8.280 nan 0.000 0.556 101 Q N -0.284 119.205 119.800 -0.519 0.000 2.389 101 Q HA -0.025 4.316 4.340 0.000 0.000 0.204 101 Q C 2.148 178.108 176.000 -0.066 0.000 0.944 101 Q CA 0.895 56.527 55.803 -0.285 0.000 0.908 101 Q CB -0.235 28.355 28.738 -0.247 0.000 1.002 101 Q HN 0.588 nan 8.270 nan 0.000 0.493 102 C N 0.752 120.026 119.300 -0.043 0.000 2.413 102 C HA -0.193 4.267 4.460 0.000 0.000 0.278 102 C C 2.633 177.631 174.990 0.013 0.000 1.224 102 C CA 1.217 60.232 59.018 -0.005 0.000 1.732 102 C CB -0.784 26.953 27.740 -0.005 0.000 2.050 102 C HN 0.529 nan 8.230 nan 0.000 0.463 103 Q N 1.427 121.240 119.800 0.022 0.000 2.020 103 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 103 Q C -0.280 175.736 176.000 0.027 0.000 0.982 103 Q CA 2.431 58.250 55.803 0.027 0.000 0.838 103 Q CB -1.318 27.441 28.738 0.034 0.000 0.899 103 Q HN 0.458 nan 8.270 nan 0.000 0.423 104 P HA -0.150 nan 4.420 nan 0.000 0.215 104 P C 1.240 178.549 177.300 0.014 0.000 1.153 104 P CA 1.281 64.394 63.100 0.023 0.000 0.853 104 P CB -0.064 31.654 31.700 0.030 0.000 0.788 105 V N 0.728 120.651 119.914 0.015 0.000 2.358 105 V HA -0.187 3.934 4.120 0.000 0.000 0.246 105 V C 2.808 178.929 176.094 0.044 0.000 1.047 105 V CA 2.139 64.465 62.300 0.044 0.000 1.035 105 V CB -1.712 30.176 31.823 0.107 0.000 0.658 105 V HN 0.101 nan 8.190 nan 0.000 0.452 106 A N -0.315 122.524 122.820 0.030 0.000 1.972 106 A HA -0.229 4.091 4.320 0.000 0.000 0.219 106 A C 1.892 179.485 177.584 0.015 0.000 1.169 106 A CA 1.796 53.843 52.037 0.018 0.000 0.635 106 A CB -0.538 18.470 19.000 0.014 0.000 0.810 106 A HN 0.525 nan 8.150 nan 0.000 0.446 107 D N -0.743 119.668 120.400 0.019 0.000 2.310 107 D HA -0.034 4.606 4.640 0.000 0.000 0.212 107 D C 1.715 178.027 176.300 0.020 0.000 0.965 107 D CA 1.078 55.089 54.000 0.018 0.000 0.879 107 D CB 0.184 40.996 40.800 0.019 0.000 0.921 107 D HN 0.305 nan 8.370 nan 0.000 0.510 108 V N -0.145 119.786 119.914 0.028 0.000 2.908 108 V HA 0.035 4.155 4.120 0.000 0.000 0.240 108 V C 1.133 177.232 176.094 0.008 0.000 1.117 108 V CA 0.344 62.667 62.300 0.039 0.000 1.133 108 V CB 0.596 32.472 31.823 0.089 0.000 0.857 108 V HN 0.021 nan 8.190 nan 0.000 0.478 109 V N -1.987 117.915 119.914 -0.019 0.000 3.234 109 V HA 0.456 4.576 4.120 0.000 0.000 0.317 109 V C 0.697 176.757 176.094 -0.058 0.000 1.081 109 V CA -0.189 62.054 62.300 -0.094 0.000 1.037 109 V CB 1.142 32.861 31.823 -0.174 0.000 1.148 109 V HN 0.259 nan 8.190 nan 0.000 0.453 110 D N 0.074 120.431 120.400 -0.071 0.000 2.277 110 D HA 0.282 4.922 4.640 0.000 0.000 0.209 110 D C 0.356 176.645 176.300 -0.019 0.000 0.970 110 D CA 1.196 55.173 54.000 -0.038 0.000 0.874 110 D CB 0.806 41.580 40.800 -0.043 0.000 0.982 110 D HN 0.507 nan 8.370 nan 0.000 0.504 111 I N 1.773 122.329 120.570 -0.023 0.000 2.582 111 I HA 0.304 4.474 4.170 0.000 0.000 0.292 111 I C -0.435 175.672 176.117 -0.018 0.000 1.066 111 I CA -1.018 60.280 61.300 -0.002 0.000 1.053 111 I CB 2.661 40.684 38.000 0.038 0.000 1.241 111 I HN -0.194 nan 8.210 nan 0.000 0.421 112 I N 2.229 122.790 120.570 -0.016 0.000 2.412 112 I HA 0.576 4.746 4.170 0.000 0.000 0.296 112 I C -0.603 175.489 176.117 -0.042 0.000 0.987 112 I CA -0.639 60.649 61.300 -0.020 0.000 1.180 112 I CB 1.657 39.651 38.000 -0.010 0.000 1.340 112 I HN 0.639 nan 8.210 nan 0.000 0.455 113 Q N 4.614 124.378 119.800 -0.060 0.000 2.256 113 Q HA 0.458 4.798 4.340 0.000 0.000 0.257 113 Q C -1.496 174.422 176.000 -0.137 0.000 0.936 113 Q CA -0.968 54.780 55.803 -0.091 0.000 0.903 113 Q CB 2.212 30.907 28.738 -0.071 0.000 1.263 113 Q HN 0.778 nan 8.270 nan 0.000 0.440 114 L N 6.960 128.104 121.223 -0.130 0.000 2.259 114 L HA 0.501 4.841 4.340 0.000 0.000 0.288 114 L C -2.510 174.267 176.870 -0.155 0.000 1.051 114 L CA -1.951 52.810 54.840 -0.132 0.000 0.824 114 L CB 0.906 42.909 42.059 -0.093 0.000 1.206 114 L HN 0.536 nan 8.230 nan 0.000 0.429 115 P HA 0.068 nan 4.420 nan 0.000 0.266 115 P C 0.194 177.408 177.300 -0.144 0.000 1.195 115 P CA 0.251 63.239 63.100 -0.187 0.000 0.768 115 P CB 0.758 32.371 31.700 -0.146 0.000 0.838 116 A N 2.946 125.634 122.820 -0.220 0.000 1.883 116 A HA -0.221 4.100 4.320 0.000 0.000 0.217 116 A C 1.704 179.321 177.584 0.054 0.000 1.186 116 A CA 1.683 53.622 52.037 -0.164 0.000 0.624 116 A CB -1.611 17.237 19.000 -0.253 0.000 0.822 116 A HN 0.491 nan 8.150 nan 0.000 0.444 117 F N -0.252 119.721 119.950 0.037 0.000 2.333 117 F HA -0.033 4.494 4.527 0.000 0.000 0.300 117 F C 1.696 177.551 175.800 0.093 0.000 1.083 117 F CA 0.531 58.600 58.000 0.116 0.000 1.395 117 F CB -0.604 38.446 39.000 0.084 0.000 1.056 117 F HN 0.118 nan 8.300 nan 0.000 0.529 118 L N -1.297 120.051 121.223 0.208 0.000 2.693 118 L HA 0.309 4.649 4.340 0.000 0.000 0.235 118 L C 2.226 179.136 176.870 0.066 0.000 1.127 118 L CA 0.292 55.205 54.840 0.122 0.000 0.914 118 L CB -0.678 41.426 42.059 0.075 0.000 1.193 118 L HN -0.011 nan 8.230 nan 0.000 0.502 119 A N 1.001 123.851 122.820 0.051 0.000 1.997 119 A HA -0.197 4.123 4.320 0.000 0.000 0.221 119 A C 2.257 179.851 177.584 0.017 0.000 1.172 119 A CA 1.617 53.655 52.037 0.002 0.000 0.645 119 A CB -0.318 18.656 19.000 -0.042 0.000 0.813 119 A HN 0.440 nan 8.150 nan 0.000 0.454 120 R N -0.802 119.730 120.500 0.053 0.000 2.362 120 R HA 0.098 4.438 4.340 0.000 0.000 0.227 120 R C -0.382 175.945 176.300 0.044 0.000 0.905 120 R CA -0.188 55.941 56.100 0.049 0.000 1.067 120 R CB 0.270 30.615 30.300 0.075 0.000 1.078 120 R HN 0.420 nan 8.270 nan 0.000 0.516 121 Q N 1.396 121.223 119.800 0.045 0.000 2.359 121 Q HA 0.044 4.385 4.340 0.000 0.000 0.249 121 Q C 0.745 176.760 176.000 0.026 0.000 1.181 121 Q CA 0.458 56.284 55.803 0.038 0.000 0.897 121 Q CB 0.894 29.659 28.738 0.044 0.000 1.424 121 Q HN 0.098 nan 8.270 nan 0.000 0.478 122 T N 1.380 115.948 114.554 0.024 0.000 2.699 122 T HA -0.173 4.177 4.350 0.000 0.000 0.268 122 T C 0.868 175.578 174.700 0.017 0.000 1.036 122 T CA 1.650 63.761 62.100 0.018 0.000 1.147 122 T CB 0.104 68.983 68.868 0.017 0.000 0.862 122 T HN 0.450 nan 8.240 nan 0.000 0.446 123 D N 0.623 121.036 120.400 0.021 0.000 2.144 123 D HA -0.005 4.635 4.640 0.000 0.000 0.200 123 D C 1.989 178.301 176.300 0.020 0.000 0.978 123 D CA 0.428 54.441 54.000 0.022 0.000 0.833 123 D CB -0.422 40.395 40.800 0.028 0.000 0.961 123 D HN 0.211 nan 8.370 nan 0.000 0.470 124 L N 0.400 121.634 121.223 0.018 0.000 2.027 124 L HA -0.104 4.236 4.340 0.000 0.000 0.206 124 L C 2.150 179.020 176.870 -0.001 0.000 1.074 124 L CA 1.215 56.060 54.840 0.009 0.000 0.745 124 L CB -0.363 41.701 42.059 0.007 0.000 0.898 124 L HN -0.138 nan 8.230 nan 0.000 0.433 125 V N 0.287 120.201 119.914 -0.000 0.000 2.343 125 V HA -0.299 3.821 4.120 0.000 0.000 0.247 125 V C 2.581 178.674 176.094 -0.003 0.000 1.051 125 V CA 1.984 64.281 62.300 -0.006 0.000 1.036 125 V CB -0.833 30.988 31.823 -0.005 0.000 0.654 125 V HN 0.694 nan 8.190 nan 0.000 0.451 126 E N 0.984 121.187 120.200 0.004 0.000 2.072 126 E HA -0.084 4.266 4.350 0.000 0.000 0.191 126 E C 1.398 178.002 176.600 0.007 0.000 0.985 126 E CA 0.940 57.343 56.400 0.006 0.000 0.801 126 E CB -0.161 29.545 29.700 0.010 0.000 0.750 126 E HN 0.601 nan 8.360 nan 0.000 0.452 130 K N 1.084 121.487 120.400 0.005 0.000 2.283 130 K HA -0.081 4.239 4.320 0.000 0.000 0.202 130 K C 1.962 178.567 176.600 0.009 0.000 1.048 130 K CA 1.764 58.056 56.287 0.008 0.000 0.948 130 K CB -0.236 32.270 32.500 0.011 0.000 0.742 130 K HN 0.740 nan 8.250 nan 0.000 0.458 131 T N -2.833 111.725 114.554 0.008 0.000 2.951 131 T HA 0.004 4.354 4.350 0.000 0.000 0.268 131 T C 1.624 176.328 174.700 0.007 0.000 1.073 131 T CA 1.013 63.119 62.100 0.009 0.000 1.134 131 T CB -0.124 68.749 68.868 0.009 0.000 0.884 131 T HN 0.343 nan 8.240 nan 0.000 0.479 132 G N 1.195 109.998 108.800 0.005 0.000 2.176 132 G HA2 -0.025 3.935 3.960 0.000 0.000 0.253 132 G HA3 -0.025 3.935 3.960 0.000 0.000 0.253 132 G C 0.320 175.222 174.900 0.004 0.000 0.979 132 G CA 0.078 45.181 45.100 0.005 0.000 0.641 132 G HN 1.188 nan 8.290 nan 0.000 0.530 133 A N -0.420 122.402 122.820 0.003 0.000 2.296 133 A HA 0.727 5.047 4.320 0.000 0.000 0.264 133 A C 0.879 178.464 177.584 0.001 0.000 1.097 133 A CA 0.308 52.346 52.037 0.002 0.000 0.811 133 A CB 0.737 19.737 19.000 0.000 0.000 1.072 133 A HN 1.171 nan 8.150 nan 0.000 0.495 134 V N 1.199 121.116 119.914 0.004 0.000 2.572 134 V HA 0.142 4.263 4.120 0.000 0.000 0.291 134 V C 0.114 176.207 176.094 -0.002 0.000 1.039 134 V CA 0.651 62.956 62.300 0.008 0.000 1.055 134 V CB 0.227 32.065 31.823 0.024 0.000 0.969 134 V HN 0.543 nan 8.190 nan 0.000 0.482 135 I N 4.907 125.471 120.570 -0.010 0.000 2.404 135 I HA 0.371 4.541 4.170 0.000 0.000 0.293 135 I C 0.183 176.273 176.117 -0.044 0.000 0.992 135 I CA -0.226 61.057 61.300 -0.027 0.000 1.149 135 I CB 1.438 39.421 38.000 -0.028 0.000 1.315 135 I HN 0.621 nan 8.210 nan 0.000 0.446 136 N N 5.896 124.556 118.700 -0.066 0.000 2.437 136 N HA 0.353 5.093 4.740 0.000 0.000 0.259 136 N C -1.326 174.119 175.510 -0.109 0.000 0.983 136 N CA -0.418 52.570 53.050 -0.104 0.000 0.937 136 N CB 1.505 39.910 38.487 -0.135 0.000 1.122 136 N HN 0.275 nan 8.380 nan 0.000 0.499 137 V N 4.504 124.355 119.914 -0.105 0.000 2.364 137 V HA 0.204 4.325 4.120 0.000 0.000 0.272 137 V C 0.246 176.255 176.094 -0.140 0.000 1.036 137 V CA -0.619 61.616 62.300 -0.108 0.000 0.880 137 V CB 1.004 32.778 31.823 -0.082 0.000 0.991 137 V HN 0.545 nan 8.190 nan 0.000 0.460 138 K N 4.400 124.697 120.400 -0.171 0.000 2.312 138 K HA 0.223 4.543 4.320 0.000 0.000 0.287 138 K C 0.046 176.532 176.600 -0.190 0.000 1.062 138 K CA -0.336 55.823 56.287 -0.214 0.000 0.934 138 K CB 1.053 33.389 32.500 -0.273 0.000 1.027 138 K HN 0.622 nan 8.250 nan 0.000 0.478 139 K N 4.788 125.081 120.400 -0.177 0.000 2.383 139 K HA 0.130 4.450 4.320 0.000 0.000 0.286 139 K C -2.305 174.148 176.600 -0.244 0.000 1.051 139 K CA -1.332 54.841 56.287 -0.191 0.000 0.974 139 K CB 0.399 32.802 32.500 -0.162 0.000 0.968 139 K HN 0.138 nan 8.250 nan 0.000 0.475 140 P HA -0.092 nan 4.420 nan 0.000 0.267 140 P C -0.206 176.832 177.300 -0.435 0.000 1.200 140 P CA 0.013 62.794 63.100 -0.532 0.000 0.772 140 P CB 0.672 31.656 31.700 -1.193 0.000 0.855 141 Q N 2.009 121.702 119.800 -0.177 0.000 2.364 141 Q HA -0.134 4.206 4.340 0.000 0.000 0.209 141 Q C 0.603 176.631 176.000 0.047 0.000 0.977 141 Q CA 1.554 57.354 55.803 -0.005 0.000 0.885 141 Q CB -0.740 28.086 28.738 0.146 0.000 0.941 141 Q HN 0.590 nan 8.270 nan 0.000 0.464 142 F N -1.064 118.916 119.950 0.049 0.000 2.684 142 F HA 0.515 5.042 4.527 0.000 0.000 0.298 142 F C -0.284 175.528 175.800 0.019 0.000 1.120 142 F CA -1.235 56.787 58.000 0.037 0.000 1.332 142 F CB 0.166 39.191 39.000 0.043 0.000 0.986 142 F HN -0.084 nan 8.300 nan 0.000 0.524 143 L N 1.732 122.800 121.223 -0.258 0.000 2.346 143 L HA 0.603 4.943 4.340 0.000 0.000 0.276 143 L C 0.251 177.058 176.870 -0.105 0.000 1.006 143 L CA -0.838 53.888 54.840 -0.190 0.000 0.817 143 L CB 1.821 43.685 42.059 -0.326 0.000 1.272 143 L HN 0.243 nan 8.230 nan 0.000 0.421 144 S N 4.053 119.719 115.700 -0.057 0.000 2.576 144 S HA 0.388 4.858 4.470 0.000 0.000 0.276 144 S C -1.888 172.666 174.600 -0.076 0.000 1.339 144 S CA -0.767 57.401 58.200 -0.053 0.000 1.039 144 S CB 0.757 63.941 63.200 -0.027 0.000 0.902 144 S HN 0.630 nan 8.310 nan 0.000 0.516 145 P HA -0.108 nan 4.420 nan 0.000 0.218 145 P C 1.701 178.961 177.300 -0.067 0.000 1.148 145 P CA 1.553 64.594 63.100 -0.098 0.000 0.822 145 P CB -0.307 31.320 31.700 -0.122 0.000 0.784 146 S N -2.051 113.619 115.700 -0.050 0.000 2.423 146 S HA -0.105 4.365 4.470 0.000 0.000 0.231 146 S C 1.324 175.906 174.600 -0.031 0.000 1.014 146 S CA 0.466 58.646 58.200 -0.033 0.000 0.965 146 S CB -0.839 62.346 63.200 -0.024 0.000 0.785 146 S HN 0.063 nan 8.310 nan 0.000 0.495 150 N N 1.192 119.885 118.700 -0.013 0.000 2.120 150 N HA 0.005 4.745 4.740 0.000 0.000 0.188 150 N C 2.181 177.685 175.510 -0.010 0.000 1.024 150 N CA 1.246 54.291 53.050 -0.009 0.000 0.852 150 N CB -0.155 38.328 38.487 -0.006 0.000 1.003 150 N HN 0.453 nan 8.380 nan 0.000 0.424 151 I N 0.412 120.972 120.570 -0.017 0.000 2.252 151 I HA -0.183 3.987 4.170 0.000 0.000 0.245 151 I C 2.042 178.149 176.117 -0.017 0.000 1.102 151 I CA 0.616 61.904 61.300 -0.019 0.000 1.385 151 I CB -0.234 37.747 38.000 -0.032 0.000 1.064 151 I HN -0.100 nan 8.210 nan 0.000 0.414 152 V N 0.912 120.816 119.914 -0.017 0.000 2.287 152 V HA -0.294 3.826 4.120 0.000 0.000 0.248 152 V C 2.353 178.442 176.094 -0.007 0.000 1.053 152 V CA 2.030 64.323 62.300 -0.012 0.000 1.027 152 V CB -0.683 31.134 31.823 -0.010 0.000 0.646 152 V HN 0.439 nan 8.190 nan 0.000 0.447 153 E N -0.137 120.059 120.200 -0.006 0.000 2.110 153 E HA -0.266 4.084 4.350 0.000 0.000 0.193 153 E C 2.286 178.884 176.600 -0.002 0.000 0.988 153 E CA 1.401 57.800 56.400 -0.003 0.000 0.804 153 E CB -0.192 29.507 29.700 -0.002 0.000 0.745 153 E HN 0.529 nan 8.360 nan 0.000 0.458 154 K N 0.844 121.242 120.400 -0.003 0.000 2.057 154 K HA -0.151 4.169 4.320 0.000 0.000 0.207 154 K C 1.995 178.594 176.600 -0.002 0.000 1.049 154 K CA 1.132 57.418 56.287 -0.002 0.000 0.931 154 K CB -0.020 32.479 32.500 -0.002 0.000 0.714 154 K HN 0.080 nan 8.250 nan 0.000 0.440 155 I N 1.046 121.613 120.570 -0.005 0.000 2.286 155 I HA -0.201 3.969 4.170 0.000 0.000 0.245 155 I C 2.051 178.167 176.117 -0.002 0.000 1.104 155 I CA 1.179 62.476 61.300 -0.006 0.000 1.397 155 I CB -0.129 37.865 38.000 -0.010 0.000 1.072 155 I HN 0.216 nan 8.210 nan 0.000 0.417 156 E N 0.660 120.859 120.200 -0.002 0.000 2.204 156 E HA -0.220 4.130 4.350 0.000 0.000 0.194 156 E C 1.826 178.427 176.600 0.002 0.000 0.989 156 E CA 0.900 57.300 56.400 0.000 0.000 0.824 156 E CB -0.057 29.643 29.700 0.001 0.000 0.756 156 E HN 0.543 nan 8.360 nan 0.000 0.477 157 E N -0.278 119.923 120.200 0.002 0.000 2.347 157 E HA -0.096 4.254 4.350 0.000 0.000 0.196 157 E C 1.348 177.951 176.600 0.004 0.000 1.008 157 E CA 0.373 56.775 56.400 0.003 0.000 0.852 157 E CB 0.081 29.783 29.700 0.003 0.000 0.783 157 E HN 0.220 nan 8.360 nan 0.000 0.505 158 C N 0.215 119.517 119.300 0.003 0.000 2.673 158 C HA 0.272 4.733 4.460 0.000 0.000 0.274 158 C C 1.656 176.648 174.990 0.004 0.000 1.276 158 C CA 0.359 59.379 59.018 0.004 0.000 1.701 158 C CB -0.904 26.838 27.740 0.004 0.000 1.836 158 C HN 0.689 nan 8.230 nan 0.000 0.596 159 G N 1.555 110.357 108.800 0.004 0.000 2.175 159 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 159 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 159 G C -0.144 174.759 174.900 0.004 0.000 0.982 159 G CA 0.236 45.338 45.100 0.004 0.000 0.641 159 G HN 0.481 nan 8.290 nan 0.000 0.527 160 N N 0.874 119.576 118.700 0.003 0.000 2.424 160 N HA 0.500 5.241 4.740 0.000 0.000 0.271 160 N C -0.172 175.340 175.510 0.002 0.000 0.985 160 N CA -0.474 52.578 53.050 0.002 0.000 0.921 160 N CB 1.289 39.776 38.487 0.001 0.000 1.149 160 N HN 0.108 nan 8.380 nan 0.000 0.492 161 D N 1.868 122.270 120.400 0.003 0.000 2.469 161 D HA 0.069 4.709 4.640 0.000 0.000 0.213 161 D C -0.372 175.932 176.300 0.006 0.000 1.135 161 D CA 0.143 54.146 54.000 0.004 0.000 0.834 161 D CB 0.786 41.590 40.800 0.006 0.000 1.009 161 D HN 0.414 nan 8.370 nan 0.000 0.507 162 K N 1.441 121.845 120.400 0.006 0.000 2.155 162 K HA 0.324 4.645 4.320 0.000 0.000 0.240 162 K C -0.110 176.494 176.600 0.007 0.000 1.193 162 K CA 0.144 56.437 56.287 0.010 0.000 1.104 162 K CB 0.408 32.915 32.500 0.012 0.000 1.558 162 K HN 0.002 nan 8.250 nan 0.000 0.313 163 I N 2.745 123.318 120.570 0.005 0.000 2.433 163 I HA 0.398 4.568 4.170 0.000 0.000 0.292 163 I C -0.179 175.936 176.117 -0.002 0.000 1.001 163 I CA -0.821 60.477 61.300 -0.004 0.000 1.119 163 I CB 1.564 39.559 38.000 -0.008 0.000 1.289 163 I HN 0.223 nan 8.210 nan 0.000 0.438 164 I N 6.330 126.888 120.570 -0.021 0.000 2.530 164 I HA 0.465 4.635 4.170 0.000 0.000 0.297 164 I C -0.780 175.306 176.117 -0.052 0.000 1.011 164 I CA -0.746 60.535 61.300 -0.032 0.000 1.107 164 I CB 2.006 39.964 38.000 -0.071 0.000 1.285 164 I HN 0.289 nan 8.210 nan 0.000 0.436 165 L N 5.180 126.384 121.223 -0.031 0.000 2.329 165 L HA 0.535 4.875 4.340 0.000 0.000 0.279 165 L C -0.824 176.035 176.870 -0.018 0.000 1.014 165 L CA -0.571 54.251 54.840 -0.030 0.000 0.814 165 L CB 1.974 44.032 42.059 -0.001 0.000 1.257 165 L HN 0.594 nan 8.230 nan 0.000 0.424 166 C N 2.905 122.172 119.300 -0.055 0.000 2.364 166 C HA 0.353 4.813 4.460 0.000 0.000 0.324 166 C C -0.355 174.621 174.990 -0.024 0.000 1.234 166 C CA -0.696 58.296 59.018 -0.043 0.000 1.417 166 C CB 0.859 28.486 27.740 -0.188 0.000 2.101 166 C HN 0.833 nan 8.230 nan 0.000 0.466 167 D N 3.605 124.077 120.400 0.120 0.000 2.256 167 D HA 0.346 4.986 4.640 0.000 0.000 0.250 167 D C 0.281 176.664 176.300 0.139 0.000 1.093 167 D CA -0.168 53.878 54.000 0.078 0.000 0.882 167 D CB 1.024 41.823 40.800 -0.001 0.000 1.185 167 D HN 0.786 nan 8.370 nan 0.000 0.437 168 R N 1.946 122.469 120.500 0.038 0.000 2.642 168 R HA 0.464 4.805 4.340 0.000 0.000 0.435 168 R C 0.654 177.007 176.300 0.089 0.000 1.046 168 R CA -0.259 55.875 56.100 0.056 0.000 1.103 168 R CB 0.252 30.517 30.300 -0.057 0.000 1.425 168 R HN 0.538 nan 8.270 nan 0.000 0.586 169 G N -0.088 108.765 108.800 0.088 0.000 2.712 169 G HA2 -0.074 3.886 3.960 0.000 0.000 0.683 169 G HA3 -0.074 3.886 3.960 0.000 0.000 0.683 169 G C -0.869 174.040 174.900 0.015 0.000 1.320 169 G CA -0.416 44.721 45.100 0.062 0.000 0.847 169 G HN 0.247 nan 8.290 nan 0.000 0.553 170 T N 1.306 115.876 114.554 0.026 0.000 2.900 170 T HA 0.551 4.901 4.350 0.000 0.000 0.295 170 T C 0.119 174.888 174.700 0.115 0.000 1.044 170 T CA -0.928 61.199 62.100 0.044 0.000 0.995 170 T CB 1.377 70.250 68.868 0.008 0.000 1.072 170 T HN 0.697 nan 8.240 nan 0.000 0.473 171 N N 1.527 120.313 118.700 0.144 0.000 2.412 171 N HA 0.130 4.870 4.740 0.000 0.000 0.254 171 N C -1.131 174.515 175.510 0.226 0.000 1.232 171 N CA 0.314 53.469 53.050 0.176 0.000 0.880 171 N CB 0.203 38.789 38.487 0.166 0.000 1.076 171 N HN 0.514 nan 8.380 nan 0.000 0.458 172 F N 1.744 121.712 119.950 0.030 0.000 2.824 172 F HA 0.419 4.946 4.527 0.000 0.000 0.375 172 F C 0.609 176.399 175.800 -0.016 0.000 1.190 172 F CA 0.074 58.076 58.000 0.002 0.000 1.180 172 F CB -0.022 38.984 39.000 0.010 0.000 1.477 172 F HN 0.709 nan 8.300 nan 0.000 0.542 173 G N 2.591 111.144 108.800 -0.411 0.000 2.642 173 G HA2 -0.270 3.690 3.960 0.000 0.000 0.231 173 G HA3 -0.270 3.690 3.960 0.000 0.000 0.231 173 G C -1.387 173.385 174.900 -0.214 0.000 1.338 173 G CA -0.610 44.215 45.100 -0.459 0.000 0.883 173 G HN 0.446 nan 8.290 nan 0.000 0.570 174 Y N 1.639 121.897 120.300 -0.071 0.000 2.299 174 Y HA 0.433 4.983 4.550 0.000 0.000 0.326 174 Y C 1.273 177.179 175.900 0.010 0.000 1.164 174 Y CA 0.029 58.115 58.100 -0.022 0.000 1.234 174 Y CB 0.905 39.349 38.460 -0.026 0.000 1.219 174 Y HN 0.628 nan 8.280 nan 0.000 0.497 175 D N 1.306 121.833 120.400 0.212 0.000 2.751 175 D HA -0.262 4.378 4.640 0.000 0.000 0.233 175 D C -0.719 175.663 176.300 0.136 0.000 1.149 175 D CA 0.930 55.016 54.000 0.143 0.000 0.682 175 D CB -0.838 40.028 40.800 0.110 0.000 1.068 175 D HN 0.566 nan 8.370 nan 0.000 0.429 176 N N -0.354 118.438 118.700 0.152 0.000 2.484 176 N HA 0.643 5.383 4.740 0.000 0.000 0.269 176 N C -1.574 174.059 175.510 0.205 0.000 1.237 176 N CA -0.496 52.657 53.050 0.172 0.000 0.838 176 N CB 1.506 40.111 38.487 0.196 0.000 1.593 176 N HN 0.027 nan 8.380 nan 0.000 0.485 177 L N 1.945 123.280 121.223 0.186 0.000 2.388 177 L HA 0.648 4.988 4.340 0.000 0.000 0.264 177 L C -0.909 176.021 176.870 0.100 0.000 0.998 177 L CA -0.873 54.063 54.840 0.160 0.000 0.817 177 L CB 2.010 44.144 42.059 0.125 0.000 1.338 177 L HN 0.418 nan 8.230 nan 0.000 0.414 178 I N 2.258 122.853 120.570 0.042 0.000 2.730 178 I HA 0.394 4.564 4.170 0.000 0.000 0.298 178 I C -0.293 175.794 176.117 -0.049 0.000 1.089 178 I CA -0.793 60.457 61.300 -0.084 0.000 1.041 178 I CB 2.313 40.113 38.000 -0.333 0.000 1.235 178 I HN 0.111 nan 8.210 nan 0.000 0.423 179 V N 4.584 124.472 119.914 -0.044 0.000 2.383 179 V HA 0.241 4.362 4.120 0.000 0.000 0.275 179 V C 0.170 176.176 176.094 -0.147 0.000 1.036 179 V CA -0.399 61.862 62.300 -0.064 0.000 0.889 179 V CB 1.421 33.242 31.823 -0.003 0.000 0.985 179 V HN 0.706 nan 8.190 nan 0.000 0.459 183 G N 0.277 108.954 108.800 -0.204 0.000 2.443 183 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 183 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 183 G C 1.124 175.876 174.900 -0.248 0.000 1.131 183 G CA 0.783 45.725 45.100 -0.262 0.000 0.775 183 G HN 0.152 nan 8.290 nan 0.000 0.547 184 F N 2.291 122.198 119.950 -0.072 0.000 2.095 184 F HA -0.126 4.402 4.527 0.000 0.000 0.298 184 F C 3.163 178.943 175.800 -0.035 0.000 1.104 184 F CA 1.610 59.577 58.000 -0.055 0.000 1.232 184 F CB -0.611 38.349 39.000 -0.067 0.000 0.987 184 F HN 0.256 nan 8.300 nan 0.000 0.475 185 S N -0.386 115.396 115.700 0.137 0.000 2.428 185 S HA -0.023 4.447 4.470 0.000 0.000 0.230 185 S C 1.123 175.743 174.600 0.034 0.000 1.014 185 S CA 0.331 58.576 58.200 0.075 0.000 0.957 185 S CB -1.121 62.111 63.200 0.053 0.000 0.784 185 S HN -0.005 nan 8.310 nan 0.000 0.499 189 K N 2.179 122.591 120.400 0.020 0.000 2.025 189 K HA 0.042 4.362 4.320 0.000 0.000 0.207 189 K C 1.985 178.588 176.600 0.006 0.000 1.049 189 K CA 1.648 57.942 56.287 0.012 0.000 0.933 189 K CB -0.082 32.423 32.500 0.009 0.000 0.714 189 K HN 0.222 nan 8.250 nan 0.000 0.438 190 A N 0.497 123.318 122.820 0.002 0.000 1.972 190 A HA -0.111 4.210 4.320 0.000 0.000 0.219 190 A C 1.970 179.554 177.584 -0.001 0.000 1.169 190 A CA 1.849 53.884 52.037 -0.003 0.000 0.635 190 A CB -0.564 18.430 19.000 -0.011 0.000 0.810 190 A HN 0.528 nan 8.150 nan 0.000 0.446 191 S N -1.705 113.997 115.700 0.003 0.000 2.575 191 S HA 0.220 4.690 4.470 0.000 0.000 0.215 191 S C 0.534 175.139 174.600 0.008 0.000 0.966 191 S CA 0.432 58.634 58.200 0.004 0.000 0.911 191 S CB -0.294 62.910 63.200 0.007 0.000 0.780 191 S HN 0.476 nan 8.310 nan 0.000 0.514 192 K N 0.634 121.039 120.400 0.010 0.000 3.125 192 K HA -0.143 4.177 4.320 0.000 0.000 0.268 192 K C 0.727 177.336 176.600 0.015 0.000 1.078 192 K CA 0.344 56.638 56.287 0.011 0.000 0.775 192 K CB -2.039 30.466 32.500 0.009 0.000 1.253 192 K HN 1.005 nan 8.250 nan 0.000 0.486 193 G N -1.091 107.721 108.800 0.020 0.000 2.144 193 G HA2 -0.284 3.677 3.960 0.000 0.000 0.218 193 G HA3 -0.284 3.677 3.960 0.000 0.000 0.218 193 G C 0.068 174.985 174.900 0.028 0.000 0.988 193 G CA 0.017 45.132 45.100 0.025 0.000 0.659 193 G HN 0.351 nan 8.290 nan 0.000 0.522 194 S N 1.861 117.577 115.700 0.026 0.000 2.568 194 S HA 0.451 4.921 4.470 0.000 0.000 0.282 194 S C -1.862 172.762 174.600 0.041 0.000 1.338 194 S CA -0.447 57.770 58.200 0.028 0.000 1.045 194 S CB 1.032 64.244 63.200 0.019 0.000 0.873 194 S HN 0.282 nan 8.310 nan 0.000 0.516 195 P HA 0.137 nan 4.420 nan 0.000 0.268 195 P C -0.732 176.607 177.300 0.065 0.000 1.204 195 P CA -0.330 62.808 63.100 0.064 0.000 0.768 195 P CB 0.224 31.972 31.700 0.080 0.000 0.842 196 V N 2.761 122.727 119.914 0.086 0.000 2.459 196 V HA 0.738 4.858 4.120 0.000 0.000 0.295 196 V C -0.061 176.105 176.094 0.121 0.000 1.029 196 V CA -0.902 61.474 62.300 0.126 0.000 0.874 196 V CB 1.199 33.152 31.823 0.217 0.000 0.985 196 V HN 0.497 nan 8.190 nan 0.000 0.438 197 I N 1.601 122.255 120.570 0.141 0.000 2.957 197 I HA 0.779 4.950 4.170 0.000 0.000 0.310 197 I C -1.374 174.934 176.117 0.318 0.000 1.063 197 I CA -0.866 60.534 61.300 0.166 0.000 1.033 197 I CB 2.408 40.460 38.000 0.087 0.000 1.230 197 I HN 0.631 nan 8.210 nan 0.000 0.447 198 F N 3.655 123.684 119.950 0.132 0.000 2.403 198 F HA 0.421 4.948 4.527 0.000 0.000 0.355 198 F C -0.568 175.350 175.800 0.197 0.000 1.119 198 F CA -1.234 56.889 58.000 0.205 0.000 1.007 198 F CB 0.950 40.021 39.000 0.118 0.000 1.194 198 F HN 0.553 nan 8.300 nan 0.000 0.443 199 D N 5.800 126.198 120.400 -0.003 0.000 2.422 199 D HA 0.050 4.691 4.640 0.000 0.000 0.227 199 D C 0.806 176.808 176.300 -0.497 0.000 1.190 199 D CA 0.236 54.129 54.000 -0.179 0.000 0.905 199 D CB 1.133 41.756 40.800 -0.296 0.000 1.034 199 D HN 0.475 nan 8.370 nan 0.000 0.507 200 V N 3.812 123.316 119.914 -0.684 0.000 2.488 200 V HA -0.163 3.957 4.120 0.000 0.000 0.246 200 V C 1.899 177.824 176.094 -0.281 0.000 1.046 200 V CA 2.015 63.862 62.300 -0.755 0.000 1.053 200 V CB -0.252 31.250 31.823 -0.535 0.000 0.679 200 V HN 0.620 nan 8.190 nan 0.000 0.458 201 T N -0.262 114.163 114.554 -0.215 0.000 2.684 201 T HA -0.185 4.165 4.350 0.000 0.000 0.267 201 T C 1.676 176.211 174.700 -0.274 0.000 1.036 201 T CA 1.931 63.879 62.100 -0.254 0.000 1.148 201 T CB -0.433 68.218 68.868 -0.363 0.000 0.863 201 T HN 0.651 nan 8.240 nan 0.000 0.436 202 H N 0.502 119.549 119.070 -0.039 0.000 2.548 202 H HA 0.261 4.817 4.556 0.000 0.000 0.268 202 H C 2.298 177.618 175.328 -0.012 0.000 0.975 202 H CA 0.397 56.422 56.048 -0.038 0.000 1.195 202 H CB -0.030 29.678 29.762 -0.090 0.000 1.397 202 H HN 0.279 nan 8.280 nan 0.000 0.572 203 S N 0.533 116.274 115.700 0.067 0.000 2.461 203 S HA 0.044 4.514 4.470 0.000 0.000 0.228 203 S C 1.179 175.843 174.600 0.106 0.000 1.005 203 S CA 0.058 58.331 58.200 0.122 0.000 0.942 203 S CB -0.009 63.330 63.200 0.232 0.000 0.776 203 S HN 0.228 nan 8.310 nan 0.000 0.514 204 L N 3.196 124.458 121.223 0.064 0.000 2.404 204 L HA 0.181 4.521 4.340 0.000 0.000 0.277 204 L C 0.806 177.717 176.870 0.068 0.000 1.184 204 L CA -0.416 54.462 54.840 0.063 0.000 1.013 204 L CB -0.552 41.528 42.059 0.034 0.000 1.318 204 L HN 0.281 nan 8.230 nan 0.000 0.435 219 A N 0.312 123.149 122.820 0.030 0.000 2.119 219 A HA -0.084 4.236 4.320 0.000 0.000 0.217 219 A C 0.953 178.568 177.584 0.051 0.000 1.153 219 A CA 1.362 53.421 52.037 0.036 0.000 0.692 219 A CB -0.099 18.919 19.000 0.030 0.000 0.799 219 A HN 0.492 nan 8.150 nan 0.000 0.458 220 Q N -0.804 119.030 119.800 0.056 0.000 2.246 220 Q HA 0.209 4.549 4.340 0.000 0.000 0.202 220 Q C 1.457 177.515 176.000 0.098 0.000 0.883 220 Q CA 0.157 56.002 55.803 0.070 0.000 0.952 220 Q CB 0.180 28.956 28.738 0.063 0.000 1.078 220 Q HN 0.426 nan 8.270 nan 0.000 0.493 221 V N -0.639 119.338 119.914 0.104 0.000 2.332 221 V HA -0.298 3.822 4.120 0.000 0.000 0.248 221 V C 1.835 178.093 176.094 0.274 0.000 1.055 221 V CA 2.343 64.733 62.300 0.149 0.000 1.038 221 V CB -0.893 30.984 31.823 0.091 0.000 0.651 221 V HN 0.404 nan 8.190 nan 0.000 0.450 222 T N 0.894 115.612 114.554 0.273 0.000 2.701 222 T HA -0.209 4.141 4.350 0.000 0.000 0.263 222 T C 1.831 176.564 174.700 0.056 0.000 1.040 222 T CA 1.815 64.035 62.100 0.200 0.000 1.147 222 T CB -0.347 68.602 68.868 0.136 0.000 0.865 222 T HN 0.863 nan 8.240 nan 0.000 0.426 223 E N 1.328 121.566 120.200 0.065 0.000 2.150 223 E HA -0.074 4.276 4.350 0.000 0.000 0.193 223 E C 2.305 178.949 176.600 0.072 0.000 0.985 223 E CA 0.763 57.187 56.400 0.040 0.000 0.814 223 E CB -0.505 29.216 29.700 0.036 0.000 0.752 223 E HN 0.367 nan 8.360 nan 0.000 0.466 224 L N 0.684 121.984 121.223 0.128 0.000 2.056 224 L HA -0.085 4.255 4.340 0.000 0.000 0.207 224 L C 2.613 179.669 176.870 0.310 0.000 1.078 224 L CA 1.379 56.345 54.840 0.210 0.000 0.749 224 L CB -0.534 41.675 42.059 0.250 0.000 0.901 224 L HN 0.294 nan 8.230 nan 0.000 0.433 225 A N 0.011 122.976 122.820 0.241 0.000 1.902 225 A HA -0.227 4.093 4.320 0.000 0.000 0.217 225 A C 2.256 179.870 177.584 0.050 0.000 1.181 225 A CA 1.398 53.558 52.037 0.206 0.000 0.623 225 A CB -0.467 18.618 19.000 0.141 0.000 0.818 225 A HN 0.397 nan 8.150 nan 0.000 0.443 226 R N -0.735 119.739 120.500 -0.044 0.000 2.081 226 R HA -0.099 4.241 4.340 0.000 0.000 0.235 226 R C 2.628 178.897 176.300 -0.052 0.000 1.131 226 R CA 1.411 57.452 56.100 -0.098 0.000 0.960 226 R CB -0.489 29.751 30.300 -0.100 0.000 0.856 226 R HN 0.559 nan 8.270 nan 0.000 0.436 227 S N 0.022 115.722 115.700 0.000 0.000 2.370 227 S HA -0.123 4.348 4.470 0.000 0.000 0.226 227 S C 2.061 176.628 174.600 -0.056 0.000 1.033 227 S CA 1.562 59.754 58.200 -0.012 0.000 1.011 227 S CB -0.435 62.774 63.200 0.014 0.000 0.852 227 S HN 0.530 nan 8.310 nan 0.000 0.457 228 G N 1.578 110.350 108.800 -0.047 0.000 2.433 228 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 228 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 228 G C 1.424 176.183 174.900 -0.235 0.000 1.186 228 G CA 0.925 45.892 45.100 -0.222 0.000 0.779 228 G HN 0.523 nan 8.290 nan 0.000 0.543 229 L N 0.826 121.963 121.223 -0.142 0.000 2.191 229 L HA -0.049 4.291 4.340 0.000 0.000 0.212 229 L C 3.327 180.101 176.870 -0.160 0.000 1.103 229 L CA 0.731 55.452 54.840 -0.198 0.000 0.769 229 L CB -0.335 41.553 42.059 -0.285 0.000 0.908 229 L HN 0.324 nan 8.230 nan 0.000 0.438 230 A N -0.381 122.368 122.820 -0.119 0.000 2.070 230 A HA -0.115 4.205 4.320 0.000 0.000 0.220 230 A C 2.289 179.847 177.584 -0.044 0.000 1.159 230 A CA 1.337 53.335 52.037 -0.064 0.000 0.656 230 A CB -0.566 18.413 19.000 -0.035 0.000 0.800 230 A HN 0.228 nan 8.150 nan 0.000 0.453 231 V N -0.818 119.043 119.914 -0.088 0.000 2.515 231 V HA 0.154 4.274 4.120 0.000 0.000 0.250 231 V C 1.466 177.525 176.094 -0.057 0.000 1.058 231 V CA 1.297 63.557 62.300 -0.065 0.000 1.064 231 V CB -1.341 30.417 31.823 -0.107 0.000 0.675 231 V HN 1.281 nan 8.190 nan 0.000 0.461 232 G N 1.186 109.927 108.800 -0.098 0.000 2.788 232 G HA2 -0.101 3.859 3.960 0.000 0.000 0.301 232 G HA3 -0.101 3.859 3.960 0.000 0.000 0.301 232 G C -0.628 174.223 174.900 -0.083 0.000 1.000 232 G CA -0.081 44.984 45.100 -0.058 0.000 1.267 232 G HN 0.742 nan 8.290 nan 0.000 0.578 233 I N -1.456 119.048 120.570 -0.110 0.000 3.108 233 I HA 0.898 5.068 4.170 0.000 0.000 0.312 233 I C 1.083 177.213 176.117 0.022 0.000 1.095 233 I CA -1.091 60.145 61.300 -0.107 0.000 1.000 233 I CB 1.761 39.567 38.000 -0.322 0.000 1.229 233 I HN 0.436 nan 8.210 nan 0.000 0.454 234 A N 2.186 125.050 122.820 0.073 0.000 2.067 234 A HA 0.600 4.920 4.320 0.000 0.000 0.217 234 A C 1.023 178.769 177.584 0.269 0.000 1.156 234 A CA 1.075 53.203 52.037 0.152 0.000 0.683 234 A CB -0.748 18.337 19.000 0.142 0.000 0.808 234 A HN 1.265 nan 8.150 nan 0.000 0.455 235 G N -2.293 106.691 108.800 0.308 0.000 2.451 235 G HA2 0.474 4.434 3.960 0.000 0.000 0.292 235 G HA3 0.474 4.434 3.960 0.000 0.000 0.292 235 G C -2.101 173.072 174.900 0.456 0.000 1.427 235 G CA -0.445 44.959 45.100 0.508 0.000 0.792 235 G HN 0.550 nan 8.290 nan 0.000 0.498 236 L N 0.016 121.590 121.223 0.585 0.000 2.385 236 L HA 0.860 5.200 4.340 0.000 0.000 0.273 236 L C -1.560 175.599 176.870 0.481 0.000 0.990 236 L CA -1.093 54.011 54.840 0.440 0.000 0.821 236 L CB 1.705 43.995 42.059 0.385 0.000 1.279 236 L HN 0.535 nan 8.230 nan 0.000 0.412 237 F N 6.109 126.157 119.950 0.163 0.000 2.427 237 F HA 0.745 5.273 4.527 0.001 0.000 0.346 237 F C -1.379 174.436 175.800 0.026 0.000 1.120 237 F CA -0.671 57.393 58.000 0.106 0.000 1.033 237 F CB 1.402 40.409 39.000 0.012 0.000 1.126 237 F HN 0.449 nan 8.300 nan 0.000 0.462 238 L N 5.385 126.599 121.223 -0.015 0.000 2.445 238 L HA 0.524 4.864 4.340 0.000 0.000 0.262 238 L C -1.528 175.281 176.870 -0.102 0.000 0.974 238 L CA -0.234 54.603 54.840 -0.005 0.000 0.822 238 L CB 2.366 44.463 42.059 0.063 0.000 1.339 238 L HN 0.660 nan 8.230 nan 0.000 0.409 239 E N 2.902 123.059 120.200 -0.071 0.000 2.212 239 E HA 0.842 5.192 4.350 0.000 0.000 0.268 239 E C -1.205 175.397 176.600 0.003 0.000 0.902 239 E CA -0.882 55.493 56.400 -0.040 0.000 0.779 239 E CB 2.136 31.812 29.700 -0.039 0.000 1.172 239 E HN 0.767 nan 8.360 nan 0.000 0.409 240 A N 2.433 125.311 122.820 0.096 0.000 2.530 240 A HA 0.762 5.083 4.320 0.000 0.000 0.288 240 A C -1.601 176.075 177.584 0.155 0.000 1.172 240 A CA -0.486 51.595 52.037 0.073 0.000 0.733 240 A CB 1.680 20.682 19.000 0.004 0.000 1.320 240 A HN 0.769 nan 8.150 nan 0.000 0.419 241 H N -0.545 118.525 119.070 -0.000 0.000 3.112 241 H HA 0.405 4.962 4.556 0.000 0.000 0.347 241 H C -2.386 172.937 175.328 -0.008 0.000 1.188 241 H CA -1.063 54.995 56.048 0.017 0.000 1.240 241 H CB 2.404 32.175 29.762 0.015 0.000 1.920 241 H HN 0.307 nan 8.280 nan 0.000 0.535 242 P HA -0.101 nan 4.420 nan 0.000 0.215 242 P C -0.164 177.225 177.300 0.149 0.000 1.157 242 P CA 1.976 65.091 63.100 0.024 0.000 0.874 242 P CB 0.071 31.731 31.700 -0.066 0.000 0.790 243 N N -1.554 117.367 118.700 0.370 0.000 2.727 243 N HA 0.326 5.067 4.740 0.000 0.000 0.252 243 N C -2.288 173.259 175.510 0.062 0.000 1.283 243 N CA -1.335 51.828 53.050 0.188 0.000 0.782 243 N CB 0.172 38.731 38.487 0.119 0.000 1.199 243 N HN -0.063 nan 8.380 nan 0.000 0.520 244 P HA -0.231 nan 4.420 nan 0.000 0.219 244 P C 1.018 178.173 177.300 -0.241 0.000 1.153 244 P CA 1.247 64.220 63.100 -0.212 0.000 0.865 244 P CB 0.322 31.977 31.700 -0.075 0.000 0.788 245 N N -1.182 117.442 118.700 -0.127 0.000 2.453 245 N HA -0.106 4.634 4.740 0.000 0.000 0.183 245 N C 1.385 176.833 175.510 -0.104 0.000 1.041 245 N CA 0.935 53.929 53.050 -0.094 0.000 0.900 245 N CB -0.184 38.276 38.487 -0.046 0.000 0.961 245 N HN 0.400 nan 8.380 nan 0.000 0.443 246 Q N -0.250 119.473 119.800 -0.128 0.000 2.282 246 Q HA 0.302 4.642 4.340 0.000 0.000 0.206 246 Q C 0.041 175.960 176.000 -0.136 0.000 0.878 246 Q CA -0.385 55.369 55.803 -0.082 0.000 0.944 246 Q CB 0.707 29.445 28.738 0.000 0.000 1.100 246 Q HN 0.182 nan 8.270 nan 0.000 0.509 247 A N 1.249 123.841 122.820 -0.380 0.000 2.561 247 A HA -0.078 4.242 4.320 0.000 0.000 0.234 247 A C 0.876 178.394 177.584 -0.109 0.000 1.055 247 A CA 0.369 52.164 52.037 -0.404 0.000 0.756 247 A CB 0.408 19.083 19.000 -0.542 0.000 0.986 247 A HN 0.221 nan 8.150 nan 0.000 0.505 248 K N 0.729 121.114 120.400 -0.026 0.000 2.057 248 K HA -0.078 4.242 4.320 0.000 0.000 0.206 248 K C 0.485 177.102 176.600 0.028 0.000 1.050 248 K CA 1.171 57.409 56.287 -0.083 0.000 0.935 248 K CB -0.224 32.092 32.500 -0.307 0.000 0.715 248 K HN 0.779 nan 8.250 nan 0.000 0.439 249 C N 1.266 120.624 119.300 0.096 0.000 2.362 249 C HA 0.330 4.790 4.460 0.000 0.000 0.363 249 C C 0.307 175.324 174.990 0.045 0.000 1.220 249 C CA -1.087 58.000 59.018 0.114 0.000 2.379 249 C CB 0.777 28.614 27.740 0.162 0.000 2.351 249 C HN 0.532 nan 8.230 nan 0.000 0.582 250 D N 0.116 120.545 120.400 0.048 0.000 2.316 250 D HA 0.488 5.128 4.640 0.000 0.000 0.245 250 D C 0.274 176.590 176.300 0.025 0.000 1.171 250 D CA 0.004 54.017 54.000 0.021 0.000 0.856 250 D CB 0.710 41.529 40.800 0.031 0.000 1.090 250 D HN 1.034 nan 8.370 nan 0.000 0.476 251 G N 2.129 110.922 108.800 -0.012 0.000 3.749 251 G HA2 0.507 4.467 3.960 0.000 0.000 0.339 251 G HA3 0.507 4.467 3.960 0.000 0.000 0.339 251 G C -1.472 173.410 174.900 -0.030 0.000 1.513 251 G CA -0.873 44.220 45.100 -0.012 0.000 1.035 251 G HN 0.402 nan 8.290 nan 0.000 0.480 252 P HA -0.044 nan 4.420 nan 0.000 0.223 252 P C 1.424 178.714 177.300 -0.017 0.000 1.151 252 P CA 0.902 63.996 63.100 -0.011 0.000 0.787 252 P CB 0.490 32.195 31.700 0.008 0.000 0.788 253 S N -2.133 113.549 115.700 -0.028 0.000 2.593 253 S HA 0.517 4.987 4.470 0.000 0.000 0.236 253 S C 0.896 175.453 174.600 -0.071 0.000 0.991 253 S CA -0.524 57.651 58.200 -0.042 0.000 0.963 253 S CB -0.395 62.781 63.200 -0.041 0.000 0.865 253 S HN 0.166 nan 8.310 nan 0.000 0.488 254 A N 1.867 124.649 122.820 -0.063 0.000 2.477 254 A HA 0.537 4.857 4.320 0.000 0.000 0.246 254 A C -0.018 177.525 177.584 -0.069 0.000 1.078 254 A CA -0.355 51.645 52.037 -0.061 0.000 0.770 254 A CB -0.070 18.916 19.000 -0.022 0.000 1.011 254 A HN 0.586 nan 8.150 nan 0.000 0.494 255 L N 4.628 125.785 121.223 -0.110 0.000 2.349 255 L HA 0.420 4.761 4.340 0.000 0.000 0.275 255 L C -2.129 174.688 176.870 -0.088 0.000 1.115 255 L CA -1.542 53.211 54.840 -0.146 0.000 0.820 255 L CB 0.784 42.657 42.059 -0.311 0.000 1.135 255 L HN 0.397 nan 8.230 nan 0.000 0.445 256 P HA -0.000 nan 4.420 nan 0.000 0.267 256 P C 0.916 178.171 177.300 -0.076 0.000 1.205 256 P CA 0.076 63.154 63.100 -0.036 0.000 0.765 256 P CB 0.564 32.247 31.700 -0.028 0.000 0.828 257 L N 2.550 123.732 121.223 -0.068 0.000 2.081 257 L HA -0.243 4.098 4.340 0.000 0.000 0.212 257 L C 2.089 178.881 176.870 -0.130 0.000 1.080 257 L CA 2.358 57.119 54.840 -0.132 0.000 0.754 257 L CB -0.631 41.366 42.059 -0.104 0.000 0.893 257 L HN 0.458 nan 8.230 nan 0.000 0.433 258 S N -0.826 114.827 115.700 -0.078 0.000 2.474 258 S HA -0.056 4.414 4.470 0.000 0.000 0.235 258 S C 1.690 176.258 174.600 -0.053 0.000 0.997 258 S CA 0.678 58.841 58.200 -0.061 0.000 0.949 258 S CB -0.161 63.019 63.200 -0.034 0.000 0.766 258 S HN 0.379 nan 8.310 nan 0.000 0.517 259 A N 0.549 123.335 122.820 -0.058 0.000 2.275 259 A HA 0.480 4.800 4.320 0.000 0.000 0.212 259 A C 1.742 179.319 177.584 -0.012 0.000 1.201 259 A CA -0.128 51.896 52.037 -0.020 0.000 0.843 259 A CB -0.431 18.566 19.000 -0.006 0.000 0.873 259 A HN 0.419 nan 8.150 nan 0.000 0.492 260 L N 0.293 121.459 121.223 -0.095 0.000 2.017 260 L HA -0.146 4.194 4.340 0.000 0.000 0.208 260 L C 2.116 178.988 176.870 0.004 0.000 1.073 260 L CA 2.412 57.184 54.840 -0.113 0.000 0.745 260 L CB -0.624 41.242 42.059 -0.322 0.000 0.894 260 L HN 0.447 nan 8.230 nan 0.000 0.432 261 E N -0.598 119.586 120.200 -0.027 0.000 2.038 261 E HA -0.151 4.199 4.350 0.000 0.000 0.195 261 E C 2.127 178.751 176.600 0.039 0.000 1.000 261 E CA 1.381 57.778 56.400 -0.004 0.000 0.803 261 E CB -0.935 28.750 29.700 -0.024 0.000 0.750 261 E HN 0.571 nan 8.360 nan 0.000 0.448 262 G N 0.012 108.840 108.800 0.048 0.000 2.418 262 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 262 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 262 G C 1.487 176.438 174.900 0.085 0.000 1.158 262 G CA 0.689 45.821 45.100 0.053 0.000 0.771 262 G HN 0.264 nan 8.290 nan 0.000 0.545 263 F N 1.260 121.198 119.950 -0.020 0.000 2.075 263 F HA -0.113 4.415 4.527 0.000 0.000 0.297 263 F C 2.723 178.532 175.800 0.015 0.000 1.113 263 F CA 1.729 59.725 58.000 -0.007 0.000 1.218 263 F CB -0.235 38.758 39.000 -0.013 0.000 0.984 263 F HN -0.002 nan 8.300 nan 0.000 0.472 264 V N -0.449 119.630 119.914 0.275 0.000 2.490 264 V HA -0.273 3.847 4.120 0.000 0.000 0.250 264 V C 2.591 178.740 176.094 0.092 0.000 1.061 264 V CA 1.797 64.227 62.300 0.217 0.000 1.064 264 V CB -1.042 30.920 31.823 0.232 0.000 0.670 264 V HN 0.542 nan 8.190 nan 0.000 0.461 265 S N -1.055 114.670 115.700 0.043 0.000 2.356 265 S HA -0.166 4.304 4.470 0.000 0.000 0.223 265 S C 1.292 175.873 174.600 -0.031 0.000 1.032 265 S CA 1.076 59.283 58.200 0.012 0.000 1.005 265 S CB -0.161 63.041 63.200 0.004 0.000 0.867 265 S HN 0.716 nan 8.310 nan 0.000 0.449 269 A N 2.247 125.056 122.820 -0.018 0.000 1.858 269 A HA -0.088 4.233 4.320 0.000 0.000 0.216 269 A C 1.912 179.447 177.584 -0.083 0.000 1.190 269 A CA 1.473 53.482 52.037 -0.047 0.000 0.617 269 A CB -0.473 18.497 19.000 -0.050 0.000 0.827 269 A HN 0.290 nan 8.150 nan 0.000 0.443 270 I N 0.134 120.635 120.570 -0.115 0.000 2.142 270 I HA -0.231 3.939 4.170 0.000 0.000 0.240 270 I C 2.270 178.294 176.117 -0.155 0.000 1.078 270 I CA 2.334 63.550 61.300 -0.140 0.000 1.343 270 I CB -1.334 36.567 38.000 -0.166 0.000 1.046 270 I HN 0.439 nan 8.210 nan 0.000 0.405 271 D N 1.008 121.320 120.400 -0.147 0.000 2.104 271 D HA -0.226 4.415 4.640 0.000 0.000 0.194 271 D C 1.722 177.977 176.300 -0.075 0.000 0.994 271 D CA 1.569 55.511 54.000 -0.097 0.000 0.830 271 D CB 0.064 40.876 40.800 0.021 0.000 0.959 271 D HN 0.171 nan 8.370 nan 0.000 0.452 272 D N -0.462 119.910 120.400 -0.048 0.000 2.104 272 D HA -0.149 4.491 4.640 0.000 0.000 0.194 272 D C 2.032 178.231 176.300 -0.170 0.000 0.994 272 D CA 0.555 54.513 54.000 -0.069 0.000 0.830 272 D CB -0.497 40.279 40.800 -0.040 0.000 0.959 272 D HN 0.222 nan 8.370 nan 0.000 0.452 273 L N 0.545 121.635 121.223 -0.221 0.000 1.989 273 L HA -0.161 4.180 4.340 0.000 0.000 0.211 273 L C 2.234 178.643 176.870 -0.768 0.000 1.071 273 L CA 1.483 56.083 54.840 -0.400 0.000 0.749 273 L CB -0.618 41.259 42.059 -0.302 0.000 0.890 273 L HN -0.079 nan 8.230 nan 0.000 0.431 274 V N -0.061 119.507 119.914 -0.577 0.000 2.407 274 V HA -0.236 3.884 4.120 0.000 0.000 0.248 274 V C 2.530 178.425 176.094 -0.332 0.000 1.055 274 V CA 1.664 63.636 62.300 -0.547 0.000 1.049 274 V CB -0.896 30.819 31.823 -0.179 0.000 0.662 274 V HN 0.427 nan 8.190 nan 0.000 0.455 275 K N 0.819 121.093 120.400 -0.210 0.000 2.439 275 K HA -0.018 4.303 4.320 0.000 0.000 0.197 275 K C 2.262 178.810 176.600 -0.086 0.000 1.041 275 K CA 1.337 57.568 56.287 -0.093 0.000 0.970 275 K CB -0.259 32.215 32.500 -0.044 0.000 0.773 275 K HN 0.667 nan 8.250 nan 0.000 0.479 276 S N -0.070 115.524 115.700 -0.177 0.000 2.528 276 S HA 0.051 4.521 4.470 0.000 0.000 0.219 276 S C 0.563 175.188 174.600 0.042 0.000 0.985 276 S CA -0.360 57.783 58.200 -0.093 0.000 0.914 276 S CB -0.230 62.893 63.200 -0.129 0.000 0.776 276 S HN -0.052 nan 8.310 nan 0.000 0.526 277 F N 4.395 124.344 119.950 -0.001 0.000 2.495 277 F HA 0.468 4.995 4.527 0.000 0.000 0.365 277 F C -1.605 174.195 175.800 -0.001 0.000 1.090 277 F CA -3.153 54.846 58.000 -0.003 0.000 1.235 277 F CB -0.334 38.662 39.000 -0.006 0.000 1.119 277 F HN 0.133 nan 8.300 nan 0.000 0.562 278 P HA 0.262 nan 4.420 nan 0.000 0.274 278 P C -0.496 176.848 177.300 0.073 0.000 1.231 278 P CA -0.289 62.868 63.100 0.096 0.000 0.790 278 P CB 0.346 32.081 31.700 0.059 0.000 0.951 279 E N 1.695 121.926 120.200 0.052 0.000 2.415 279 E HA 0.127 4.477 4.350 0.000 0.000 0.262 279 E C -0.603 176.001 176.600 0.007 0.000 1.038 279 E CA -0.393 56.028 56.400 0.034 0.000 0.921 279 E CB 0.073 29.790 29.700 0.028 0.000 0.950 279 E HN 0.541 nan 8.360 nan 0.000 0.438 280 L N 2.357 123.575 121.223 -0.009 0.000 2.264 280 L HA 0.280 4.620 4.340 0.000 0.000 0.289 280 L C -0.221 176.639 176.870 -0.017 0.000 1.044 280 L CA -0.559 54.264 54.840 -0.028 0.000 0.807 280 L CB 1.890 43.916 42.059 -0.055 0.000 1.192 280 L HN 0.651 nan 8.230 nan 0.000 0.425 281 D N 3.122 123.512 120.400 -0.016 0.000 2.359 281 D HA 0.063 4.703 4.640 0.000 0.000 0.273 281 D C -0.107 176.184 176.300 -0.014 0.000 1.362 281 D CA 0.505 54.498 54.000 -0.011 0.000 1.010 281 D CB 0.244 41.039 40.800 -0.009 0.000 1.090 281 D HN 0.645 nan 8.370 nan 0.000 0.521 282 T N 0.000 114.548 114.554 -0.011 0.000 3.816 282 T HA 0.000 4.350 4.350 0.000 0.000 0.228 282 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 282 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658