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 2hgq_1_D DATA FIRST_RESID 5 DATA SEQUENCE KFKPYTPSRR FMTVADFSEI TKTEPEKSLV KPLKKTGGRN NQGRITVRFR DATA SEQUENCE GGGHKRLYRI IDFKRWDKVG IPAKVAAIEY DPNRSARIAL LHYVDGEKRY DATA SEQUENCE IIAPDGLQVG QQVVAGPDAP IQVGNALPLR FIPVGTVVHA VELEPKKGAK DATA SEQUENCE LARAAGTSAQ IQGREGDYVI LRLPSGELRK VHGECYATVG AVGNADHKNI DATA SEQUENCE VLGKAGRSRW LGRRPHVRGA AMNPVDHPHG GGEGRAPRGR PPASPWGWQT DATA SEQUENCE KGLKTRKRRK PSSRFIIARR KK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.518 176.600 -0.136 0.000 0.988 5 K CA 0.000 56.173 56.287 -0.191 0.000 0.838 5 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 6 F N 2.282 122.211 119.950 -0.035 0.000 1.951 6 F HA 0.199 4.726 4.527 -0.000 0.000 0.206 6 F C 0.727 176.507 175.800 -0.033 0.000 0.871 6 F CA 0.540 58.530 58.000 -0.018 0.000 1.173 6 F CB 0.112 39.117 39.000 0.007 0.000 2.060 6 F HN -0.225 nan 8.300 nan 0.000 0.568 7 K N 0.567 121.119 120.400 0.254 0.000 2.592 7 K HA 0.212 4.532 4.320 -0.000 0.000 0.259 7 K C -3.240 173.394 176.600 0.057 0.000 0.937 7 K CA -1.483 54.841 56.287 0.062 0.000 0.874 7 K CB 2.014 34.499 32.500 -0.025 0.000 1.339 7 K HN 0.051 nan 8.250 nan 0.000 0.425 8 P HA 0.210 nan 4.420 nan 0.000 0.286 8 P C -1.426 175.746 177.300 -0.214 0.000 1.269 8 P CA -0.212 62.869 63.100 -0.031 0.000 0.787 8 P CB 0.354 32.037 31.700 -0.028 0.000 0.920 9 Y N 1.530 121.836 120.300 0.010 0.000 2.361 9 Y HA 0.380 4.930 4.550 -0.000 0.000 0.337 9 Y C 1.321 177.230 175.900 0.014 0.000 0.965 9 Y CA 0.117 58.229 58.100 0.020 0.000 1.091 9 Y CB 2.447 40.919 38.460 0.020 0.000 1.182 9 Y HN 0.500 nan 8.280 nan 0.000 0.450 10 T N 0.153 114.779 114.554 0.120 0.000 6.222 10 T HA -0.089 4.261 4.350 -0.000 0.000 0.278 10 T C -2.698 172.030 174.700 0.047 0.000 2.181 10 T CA -0.488 61.660 62.100 0.080 0.000 3.731 10 T CB -1.709 67.201 68.868 0.069 0.000 0.726 10 T HN 0.316 nan 8.240 nan 0.000 0.390 11 P HA 0.275 nan 4.420 nan 0.000 0.259 11 P C -0.875 176.434 177.300 0.015 0.000 1.155 11 P CA 0.962 64.070 63.100 0.014 0.000 0.759 11 P CB 0.233 31.929 31.700 -0.007 0.000 0.753 12 S N 2.987 118.694 115.700 0.013 0.000 2.571 12 S HA 0.395 4.865 4.470 -0.000 0.000 0.284 12 S C -0.158 174.423 174.600 -0.032 0.000 1.128 12 S CA -0.973 57.228 58.200 0.003 0.000 0.970 12 S CB 1.462 64.677 63.200 0.026 0.000 1.039 12 S HN 0.283 nan 8.310 nan 0.000 0.485 13 R N 1.533 121.999 120.500 -0.056 0.000 2.863 13 R HA 0.377 4.717 4.340 -0.000 0.000 0.273 13 R C -0.171 176.020 176.300 -0.182 0.000 1.057 13 R CA -0.305 55.744 56.100 -0.084 0.000 1.191 13 R CB 0.284 30.532 30.300 -0.086 0.000 1.104 13 R HN 0.296 nan 8.270 nan 0.000 0.519 14 R N 1.715 122.105 120.500 -0.184 0.000 2.521 14 R HA 0.153 4.493 4.340 -0.000 0.000 0.295 14 R C -0.813 175.283 176.300 -0.341 0.000 1.183 14 R CA -0.782 55.050 56.100 -0.446 0.000 0.957 14 R CB 0.284 30.552 30.300 -0.054 0.000 1.171 14 R HN 0.768 nan 8.270 nan 0.000 0.494 15 F N -0.622 119.288 119.950 -0.067 0.000 2.988 15 F HA -0.269 4.258 4.527 -0.000 0.000 0.287 15 F C 0.544 176.309 175.800 -0.058 0.000 0.781 15 F CA 0.347 58.305 58.000 -0.070 0.000 1.221 15 F CB -1.495 37.484 39.000 -0.035 0.000 1.392 15 F HN 0.417 nan 8.300 nan 0.000 0.425 16 M N 1.216 120.805 119.600 -0.019 0.000 3.011 16 M HA 0.129 4.609 4.480 -0.000 0.000 0.292 16 M C 0.767 177.042 176.300 -0.043 0.000 1.440 16 M CA 0.334 55.629 55.300 -0.008 0.000 1.552 16 M CB -0.296 32.285 32.600 -0.031 0.000 1.187 16 M HN 0.182 nan 8.290 nan 0.000 0.520 17 T N 1.490 116.038 114.554 -0.010 0.000 0.759 17 T HA -0.135 4.215 4.350 -0.000 0.000 0.757 17 T C 1.270 175.921 174.700 -0.082 0.000 0.992 17 T CA 0.461 62.543 62.100 -0.030 0.000 3.964 17 T CB -0.383 68.477 68.868 -0.013 0.000 2.229 17 T HN 0.703 nan 8.240 nan 0.000 0.393 18 V N 1.121 120.965 119.914 -0.116 0.000 1.673 18 V HA -0.416 3.704 4.120 -0.000 0.000 0.043 18 V C 1.940 177.921 176.094 -0.187 0.000 0.454 18 V CA 2.143 64.345 62.300 -0.163 0.000 1.475 18 V CB -2.083 29.692 31.823 -0.081 0.000 1.750 18 V HN 1.213 nan 8.190 nan 0.000 0.770 19 A N -1.017 121.700 122.820 -0.172 0.000 2.291 19 A HA 0.136 4.456 4.320 -0.000 0.000 0.220 19 A C 0.808 178.243 177.584 -0.248 0.000 1.262 19 A CA 0.338 52.288 52.037 -0.146 0.000 0.867 19 A CB -0.296 18.645 19.000 -0.099 0.000 0.888 19 A HN 0.573 nan 8.150 nan 0.000 0.487 20 D N -0.017 120.118 120.400 -0.441 0.000 2.424 20 D HA 0.234 4.874 4.640 -0.000 0.000 0.244 20 D C 0.086 175.908 176.300 -0.797 0.000 1.134 20 D CA 0.389 53.875 54.000 -0.857 0.000 0.881 20 D CB -0.173 39.786 40.800 -1.402 0.000 1.191 20 D HN 0.401 nan 8.370 nan 0.000 0.445 21 F N 0.213 120.079 119.950 -0.141 0.000 2.950 21 F HA -0.234 4.293 4.527 -0.000 0.000 0.334 21 F C 0.058 175.826 175.800 -0.054 0.000 0.979 21 F CA -0.361 57.589 58.000 -0.084 0.000 1.140 21 F CB -1.970 36.998 39.000 -0.054 0.000 1.281 21 F HN 0.038 nan 8.300 nan 0.000 0.734 22 S N 0.700 116.435 115.700 0.058 0.000 2.530 22 S HA 0.336 4.806 4.470 -0.000 0.000 0.322 22 S C -0.202 174.419 174.600 0.035 0.000 1.085 22 S CA -0.640 57.580 58.200 0.033 0.000 1.096 22 S CB 1.833 65.025 63.200 -0.014 0.000 0.988 22 S HN 0.270 nan 8.310 nan 0.000 0.466 23 E N 3.904 124.137 120.200 0.054 0.000 2.146 23 E HA 0.392 4.742 4.350 -0.000 0.000 0.282 23 E C -0.625 175.994 176.600 0.031 0.000 0.989 23 E CA -0.468 55.964 56.400 0.052 0.000 0.799 23 E CB 0.498 30.248 29.700 0.083 0.000 1.088 23 E HN 0.559 nan 8.360 nan 0.000 0.397 24 I N 2.448 123.016 120.570 -0.004 0.000 2.664 24 I HA 0.383 4.553 4.170 -0.000 0.000 0.308 24 I C 0.138 176.165 176.117 -0.150 0.000 0.984 24 I CA -0.452 60.818 61.300 -0.050 0.000 1.213 24 I CB 1.703 39.678 38.000 -0.042 0.000 1.379 24 I HN 0.361 nan 8.210 nan 0.000 0.501 25 T N 3.117 117.537 114.554 -0.224 0.000 3.105 25 T HA 0.395 4.745 4.350 -0.000 0.000 0.321 25 T C -1.073 173.444 174.700 -0.304 0.000 1.135 25 T CA -1.093 60.726 62.100 -0.468 0.000 1.053 25 T CB 1.570 69.906 68.868 -0.887 0.000 1.133 25 T HN 0.499 nan 8.240 nan 0.000 0.463 26 K N 1.976 122.215 120.400 -0.268 0.000 2.656 26 K HA 0.461 4.781 4.320 -0.000 0.000 0.241 26 K C -0.626 175.887 176.600 -0.144 0.000 0.967 26 K CA -0.803 55.386 56.287 -0.163 0.000 0.946 26 K CB 1.314 33.761 32.500 -0.089 0.000 1.164 26 K HN 0.487 nan 8.250 nan 0.000 0.459 27 T N 2.110 116.535 114.554 -0.214 0.000 2.928 27 T HA -0.005 4.345 4.350 -0.000 0.000 0.305 27 T C 0.938 175.572 174.700 -0.110 0.000 1.035 27 T CA -0.002 61.986 62.100 -0.188 0.000 1.145 27 T CB 0.618 69.256 68.868 -0.384 0.000 0.963 27 T HN 0.457 nan 8.240 nan 0.000 0.545 28 E N 2.750 122.908 120.200 -0.069 0.000 2.435 28 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 28 E C -0.593 175.972 176.600 -0.060 0.000 1.029 28 E CA -0.063 56.304 56.400 -0.055 0.000 0.865 28 E CB -0.651 29.024 29.700 -0.042 0.000 0.833 28 E HN 0.547 nan 8.360 nan 0.000 0.510 29 P HA -0.153 nan 4.420 nan 0.000 0.220 29 P C 0.035 177.323 177.300 -0.019 0.000 1.148 29 P CA 1.001 64.070 63.100 -0.051 0.000 0.803 29 P CB 0.265 31.936 31.700 -0.050 0.000 0.782 30 E N -0.738 119.453 120.200 -0.014 0.000 3.248 30 E HA -0.249 4.101 4.350 -0.000 0.000 0.270 30 E C 0.604 177.225 176.600 0.034 0.000 0.921 30 E CA 0.992 57.402 56.400 0.016 0.000 0.796 30 E CB -0.900 28.803 29.700 0.005 0.000 1.403 30 E HN 0.543 nan 8.360 nan 0.000 0.467 31 K N 1.376 121.796 120.400 0.032 0.000 2.440 31 K HA 0.171 4.491 4.320 -0.000 0.000 0.270 31 K C -0.143 176.491 176.600 0.057 0.000 0.980 31 K CA 0.266 56.577 56.287 0.041 0.000 0.953 31 K CB 0.790 33.317 32.500 0.044 0.000 0.925 31 K HN -0.196 nan 8.250 nan 0.000 0.497 32 S N 2.447 118.174 115.700 0.046 0.000 2.513 32 S HA 0.231 4.701 4.470 -0.000 0.000 0.276 32 S C 0.788 175.424 174.600 0.060 0.000 1.254 32 S CA -0.822 57.400 58.200 0.037 0.000 1.053 32 S CB 0.283 63.493 63.200 0.017 0.000 0.958 32 S HN 0.470 nan 8.310 nan 0.000 0.491 33 L N 2.401 123.656 121.223 0.053 0.000 2.228 33 L HA -0.006 4.334 4.340 -0.000 0.000 0.242 33 L C 0.590 177.560 176.870 0.167 0.000 1.288 33 L CA 0.115 55.017 54.840 0.103 0.000 0.803 33 L CB -0.531 41.505 42.059 -0.039 0.000 1.027 33 L HN 0.504 nan 8.230 nan 0.000 0.688 34 V N -3.949 116.146 119.914 0.303 0.000 3.114 34 V HA 0.317 4.437 4.120 -0.000 0.000 0.308 34 V C 0.607 176.820 176.094 0.198 0.000 1.168 34 V CA -0.909 61.521 62.300 0.216 0.000 1.015 34 V CB 1.797 33.722 31.823 0.170 0.000 1.050 34 V HN 0.740 nan 8.190 nan 0.000 0.433 35 K N 0.962 121.423 120.400 0.103 0.000 2.804 35 K HA -0.200 4.120 4.320 -0.000 0.000 0.201 35 K C -1.185 175.469 176.600 0.090 0.000 0.908 35 K CA 2.501 58.830 56.287 0.071 0.000 0.855 35 K CB -2.116 30.403 32.500 0.033 0.000 1.395 35 K HN 0.863 nan 8.250 nan 0.000 0.537 36 P HA 0.255 nan 4.420 nan 0.000 0.262 36 P C -1.101 176.316 177.300 0.196 0.000 1.620 36 P CA 0.106 63.295 63.100 0.149 0.000 1.089 36 P CB 0.662 32.437 31.700 0.125 0.000 1.601 37 L N 3.014 124.307 121.223 0.116 0.000 3.481 37 L HA 0.179 4.519 4.340 -0.000 0.000 0.267 37 L C -0.033 176.872 176.870 0.057 0.000 0.972 37 L CA -0.356 54.535 54.840 0.085 0.000 1.150 37 L CB 1.772 43.861 42.059 0.050 0.000 1.902 37 L HN 0.201 nan 8.230 nan 0.000 0.561 38 K N 2.995 123.437 120.400 0.069 0.000 2.879 38 K HA 0.779 5.099 4.320 -0.000 0.000 0.287 38 K C -0.702 175.957 176.600 0.098 0.000 0.988 38 K CA -0.424 55.904 56.287 0.068 0.000 1.528 38 K CB 0.420 32.962 32.500 0.071 0.000 2.046 38 K HN 0.366 nan 8.250 nan 0.000 0.785 39 K N -0.889 119.596 120.400 0.141 0.000 2.579 39 K HA 0.445 4.765 4.320 -0.000 0.000 0.284 39 K C -1.337 175.384 176.600 0.202 0.000 0.990 39 K CA -0.697 55.763 56.287 0.287 0.000 0.880 39 K CB 1.351 34.026 32.500 0.291 0.000 1.488 39 K HN 0.334 nan 8.250 nan 0.000 0.425 40 T N 0.548 115.188 114.554 0.143 0.000 2.907 40 T HA 0.565 4.915 4.350 -0.000 0.000 0.284 40 T C 0.513 175.183 174.700 -0.049 0.000 1.004 40 T CA -0.321 61.739 62.100 -0.068 0.000 1.063 40 T CB 1.316 70.012 68.868 -0.286 0.000 0.992 40 T HN 0.661 nan 8.240 nan 0.000 0.483 41 G N 0.600 109.380 108.800 -0.034 0.000 2.527 41 G HA2 0.414 4.374 3.960 -0.000 0.000 0.279 41 G HA3 0.414 4.374 3.960 -0.000 0.000 0.279 41 G C 0.641 175.517 174.900 -0.039 0.000 1.374 41 G CA -0.341 44.751 45.100 -0.014 0.000 1.053 41 G HN 0.881 nan 8.290 nan 0.000 0.539 42 G N -0.093 108.698 108.800 -0.015 0.000 3.860 42 G HA2 0.420 4.380 3.960 -0.000 0.000 0.269 42 G HA3 0.420 4.380 3.960 -0.000 0.000 0.269 42 G C 0.566 175.456 174.900 -0.016 0.000 1.112 42 G CA -0.599 44.493 45.100 -0.014 0.000 1.674 42 G HN 0.711 nan 8.290 nan 0.000 0.628 43 R N 0.619 121.097 120.500 -0.037 0.000 2.643 43 R HA 0.317 4.657 4.340 -0.000 0.000 0.270 43 R C 0.463 176.751 176.300 -0.021 0.000 1.061 43 R CA 0.024 56.106 56.100 -0.029 0.000 1.107 43 R CB 0.692 30.967 30.300 -0.041 0.000 0.999 43 R HN 0.390 nan 8.270 nan 0.000 0.460 44 N N 0.252 118.944 118.700 -0.014 0.000 2.464 44 N HA -0.120 4.620 4.740 -0.000 0.000 0.310 44 N C -1.197 174.311 175.510 -0.002 0.000 1.543 44 N CA -0.034 53.011 53.050 -0.008 0.000 3.028 44 N CB -0.360 38.136 38.487 0.014 0.000 1.702 44 N HN 0.617 nan 8.380 nan 0.000 1.141 45 N N 1.364 120.065 118.700 0.003 0.000 2.466 45 N HA 0.526 5.266 4.740 -0.000 0.000 0.294 45 N C -0.914 174.593 175.510 -0.005 0.000 1.129 45 N CA 0.384 53.436 53.050 0.004 0.000 0.931 45 N CB 1.697 40.191 38.487 0.012 0.000 1.193 45 N HN 0.399 nan 8.380 nan 0.000 0.500 46 Q N -1.802 117.994 119.800 -0.007 0.000 2.666 46 Q HA 0.465 4.805 4.340 -0.000 0.000 0.276 46 Q C 0.263 176.257 176.000 -0.010 0.000 0.952 46 Q CA -0.662 55.134 55.803 -0.011 0.000 0.850 46 Q CB 0.174 28.901 28.738 -0.019 0.000 1.512 46 Q HN 0.622 nan 8.270 nan 0.000 0.395 47 G N 0.920 109.715 108.800 -0.009 0.000 2.280 47 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.282 47 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.282 47 G C 0.529 175.426 174.900 -0.005 0.000 1.000 47 G CA 1.043 46.138 45.100 -0.007 0.000 0.751 47 G HN 0.722 nan 8.290 nan 0.000 0.515 48 R N -3.059 117.439 120.500 -0.004 0.000 4.000 48 R HA -0.241 4.099 4.340 -0.000 0.000 0.348 48 R C 0.642 176.942 176.300 0.000 0.000 1.204 48 R CA 1.674 57.774 56.100 -0.001 0.000 0.987 48 R CB -1.549 28.752 30.300 0.001 0.000 1.446 48 R HN 0.576 nan 8.270 nan 0.000 0.555 49 I N -0.837 119.732 120.570 -0.002 0.000 3.210 49 I HA 0.282 4.452 4.170 -0.000 0.000 0.316 49 I C 0.948 177.064 176.117 -0.001 0.000 1.067 49 I CA -0.132 61.167 61.300 -0.002 0.000 1.047 49 I CB 1.238 39.235 38.000 -0.005 0.000 1.352 49 I HN -0.186 nan 8.210 nan 0.000 0.565 50 T N 2.190 116.746 114.554 0.002 0.000 2.856 50 T HA 0.828 5.178 4.350 -0.000 0.000 0.283 50 T C -0.835 173.865 174.700 0.001 0.000 1.008 50 T CA -0.567 61.537 62.100 0.006 0.000 0.997 50 T CB 1.616 70.495 68.868 0.018 0.000 0.992 50 T HN 0.428 nan 8.240 nan 0.000 0.454 51 V N 0.498 120.408 119.914 -0.006 0.000 3.204 51 V HA 0.776 4.896 4.120 -0.000 0.000 0.298 51 V C -1.244 174.819 176.094 -0.051 0.000 1.328 51 V CA -1.762 60.523 62.300 -0.026 0.000 1.035 51 V CB 1.639 33.431 31.823 -0.051 0.000 1.095 51 V HN 0.828 nan 8.190 nan 0.000 0.442 52 R N 0.898 121.332 120.500 -0.110 0.000 1.470 52 R HA -0.101 4.239 4.340 -0.000 0.000 0.398 52 R C -0.220 176.029 176.300 -0.085 0.000 1.311 52 R CA 0.285 56.230 56.100 -0.258 0.000 1.214 52 R CB -1.569 28.563 30.300 -0.280 0.000 3.485 52 R HN 0.826 nan 8.270 nan 0.000 0.483 53 F N 1.845 121.764 119.950 -0.051 0.000 2.582 53 F HA -0.183 4.344 4.527 -0.000 0.000 0.228 53 F C 2.191 177.930 175.800 -0.100 0.000 0.978 53 F CA 0.727 58.694 58.000 -0.055 0.000 1.136 53 F CB -0.392 38.583 39.000 -0.042 0.000 1.159 53 F HN 0.636 nan 8.300 nan 0.000 0.586 54 R N -0.220 120.342 120.500 0.103 0.000 3.258 54 R HA -0.049 4.291 4.340 -0.000 0.000 0.665 54 R C 0.468 176.682 176.300 -0.144 0.000 0.241 54 R CA 1.526 57.518 56.100 -0.180 0.000 2.039 54 R CB -1.712 28.491 30.300 -0.160 0.000 0.762 54 R HN 1.711 nan 8.270 nan 0.000 0.657 55 G N -1.326 107.377 108.800 -0.162 0.000 3.402 55 G HA2 0.217 4.177 3.960 -0.000 0.000 0.686 55 G HA3 0.217 4.177 3.960 -0.000 0.000 0.686 55 G C 0.234 175.169 174.900 0.057 0.000 0.983 55 G CA 0.407 45.480 45.100 -0.045 0.000 0.821 55 G HN 1.005 nan 8.290 nan 0.000 0.500 56 G N 0.238 109.160 108.800 0.203 0.000 2.593 56 G HA2 0.753 4.713 3.960 -0.000 0.000 0.189 56 G HA3 0.753 4.713 3.960 -0.000 0.000 0.189 56 G C 1.425 176.583 174.900 0.430 0.000 1.560 56 G CA 1.865 47.270 45.100 0.509 0.000 0.648 56 G HN 2.735 nan 8.290 nan 0.000 1.097 57 G N 0.167 109.241 108.800 0.457 0.000 2.785 57 G HA2 0.281 4.241 3.960 -0.000 0.000 0.218 57 G HA3 0.281 4.241 3.960 -0.000 0.000 0.218 57 G C -0.131 175.187 174.900 0.695 0.000 1.251 57 G CA 0.360 45.703 45.100 0.404 0.000 1.129 57 G HN 1.713 nan 8.290 nan 0.000 0.573 58 H N -0.170 118.970 119.070 0.116 0.000 3.779 58 H HA 0.416 4.972 4.556 -0.000 0.000 0.397 58 H C 0.301 175.678 175.328 0.082 0.000 1.320 58 H CA 0.870 56.973 56.048 0.091 0.000 1.518 58 H CB -1.417 28.407 29.762 0.103 0.000 1.411 58 H HN 2.385 nan 8.280 nan 0.000 0.467 59 K N -0.446 120.017 120.400 0.104 0.000 4.594 59 K HA -0.089 4.231 4.320 -0.000 0.000 0.887 59 K C -1.447 175.209 176.600 0.095 0.000 2.502 59 K CA 0.656 56.977 56.287 0.056 0.000 1.440 59 K CB -0.138 32.379 32.500 0.029 0.000 2.620 59 K HN 0.676 nan 8.250 nan 0.000 0.217 60 R N 0.362 120.818 120.500 -0.073 0.000 2.605 60 R HA 0.420 4.760 4.340 -0.000 0.000 0.291 60 R C -0.307 175.392 176.300 -1.002 0.000 1.226 60 R CA -0.606 55.260 56.100 -0.390 0.000 0.981 60 R CB 0.986 31.304 30.300 0.028 0.000 1.215 60 R HN 0.535 nan 8.270 nan 0.000 0.428 61 L N 1.942 122.182 121.223 -1.639 0.000 3.013 61 L HA 0.485 4.825 4.340 -0.000 0.000 0.181 61 L C -0.972 175.280 176.870 -1.031 0.000 1.369 61 L CA -0.146 54.145 54.840 -0.916 0.000 1.743 61 L CB 0.521 42.313 42.059 -0.445 0.000 1.790 61 L HN 0.508 nan 8.230 nan 0.000 0.899 62 Y N -0.416 119.851 120.300 -0.054 0.000 2.765 62 Y HA -0.033 4.517 4.550 -0.000 0.000 0.022 62 Y C -0.289 175.590 175.900 -0.035 0.000 2.089 62 Y CA -0.884 57.193 58.100 -0.037 0.000 1.251 62 Y CB -1.318 37.133 38.460 -0.015 0.000 1.932 62 Y HN 0.355 nan 8.280 nan 0.000 0.276 63 R N 2.670 123.256 120.500 0.143 0.000 2.582 63 R HA 0.798 5.138 4.340 -0.000 0.000 0.271 63 R C -0.508 175.848 176.300 0.092 0.000 1.078 63 R CA -0.461 55.677 56.100 0.064 0.000 1.127 63 R CB 0.773 31.089 30.300 0.028 0.000 1.038 63 R HN 0.684 nan 8.270 nan 0.000 0.500 64 I N 4.278 124.903 120.570 0.092 0.000 2.571 64 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 64 I C -1.548 174.678 176.117 0.182 0.000 1.115 64 I CA -0.705 60.683 61.300 0.146 0.000 1.045 64 I CB 1.074 39.166 38.000 0.154 0.000 1.238 64 I HN 0.441 nan 8.210 nan 0.000 0.424 65 I N 5.639 126.322 120.570 0.189 0.000 2.994 65 I HA 0.350 4.520 4.170 -0.000 0.000 0.306 65 I C -0.618 175.571 176.117 0.121 0.000 1.195 65 I CA -0.554 60.835 61.300 0.149 0.000 1.001 65 I CB 1.889 39.898 38.000 0.016 0.000 1.244 65 I HN 0.511 nan 8.210 nan 0.000 0.437 66 D N 2.069 122.498 120.400 0.049 0.000 2.350 66 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 66 D C -0.383 175.871 176.300 -0.078 0.000 1.119 66 D CA 0.407 54.433 54.000 0.043 0.000 0.886 66 D CB 1.014 41.829 40.800 0.026 0.000 1.195 66 D HN 0.328 nan 8.370 nan 0.000 0.437 67 F N 1.759 121.740 119.950 0.053 0.000 2.856 67 F HA 0.241 4.768 4.527 -0.000 0.000 0.338 67 F C 0.230 176.035 175.800 0.008 0.000 1.100 67 F CA -0.157 57.873 58.000 0.049 0.000 1.150 67 F CB 0.721 39.776 39.000 0.091 0.000 1.101 67 F HN 0.106 nan 8.300 nan 0.000 0.548 68 K N 1.329 121.801 120.400 0.120 0.000 2.507 68 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 68 K C -0.711 175.511 176.600 -0.630 0.000 0.943 68 K CA -0.630 55.593 56.287 -0.108 0.000 0.808 68 K CB 2.192 35.085 32.500 0.655 0.000 1.142 68 K HN -0.161 nan 8.250 nan 0.000 0.426 69 R N 2.955 122.533 120.500 -1.537 0.000 2.388 69 R HA 0.296 4.636 4.340 -0.000 0.000 0.314 69 R C -0.897 174.549 176.300 -1.424 0.000 0.959 69 R CA -0.565 54.901 56.100 -1.057 0.000 0.851 69 R CB 0.777 30.736 30.300 -0.567 0.000 1.168 69 R HN 0.912 nan 8.270 nan 0.000 0.472 70 W N -0.142 121.054 121.300 -0.173 0.000 0.457 70 W HA -0.002 4.658 4.660 -0.000 0.000 0.130 70 W C -0.278 176.179 176.519 -0.103 0.000 0.586 70 W CA -0.881 56.343 57.345 -0.202 0.000 0.185 70 W CB -0.799 28.486 29.460 -0.292 0.000 0.648 70 W HN 0.438 nan 8.180 nan 0.000 0.313 71 D N 2.540 123.079 120.400 0.231 0.000 2.638 71 D HA 0.386 5.026 4.640 -0.000 0.000 0.245 71 D C 0.887 177.178 176.300 -0.014 0.000 1.176 71 D CA 0.569 54.654 54.000 0.140 0.000 0.996 71 D CB -0.238 40.662 40.800 0.166 0.000 1.012 71 D HN 0.197 nan 8.370 nan 0.000 0.515 72 K N 0.782 121.185 120.400 0.005 0.000 3.242 72 K HA -0.107 4.213 4.320 -0.000 0.000 0.223 72 K C 0.314 176.951 176.600 0.063 0.000 1.242 72 K CA 0.626 56.902 56.287 -0.019 0.000 0.857 72 K CB -1.317 31.082 32.500 -0.169 0.000 1.859 72 K HN 0.217 nan 8.250 nan 0.000 0.595 73 V N -0.613 119.344 119.914 0.072 0.000 5.309 73 V HA -0.224 3.896 4.120 -0.000 0.000 0.150 73 V C 1.151 177.311 176.094 0.110 0.000 0.738 73 V CA 1.741 64.096 62.300 0.092 0.000 0.597 73 V CB -1.824 30.068 31.823 0.115 0.000 0.226 73 V HN 0.691 nan 8.190 nan 0.000 0.337 74 G N 0.351 109.224 108.800 0.121 0.000 4.197 74 G HA2 0.007 3.967 3.960 -0.000 0.000 0.197 74 G HA3 0.007 3.967 3.960 -0.000 0.000 0.197 74 G C 0.088 175.064 174.900 0.127 0.000 1.033 74 G CA -0.269 44.899 45.100 0.113 0.000 0.876 74 G HN 0.490 nan 8.290 nan 0.000 0.314 75 I N 5.291 125.957 120.570 0.160 0.000 3.269 75 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 75 I C -1.338 174.892 176.117 0.189 0.000 1.217 75 I CA -0.526 60.891 61.300 0.195 0.000 1.384 75 I CB -0.018 38.142 38.000 0.268 0.000 1.476 75 I HN 0.126 nan 8.210 nan 0.000 0.566 76 P HA -0.034 nan 4.420 nan 0.000 0.268 76 P C -0.616 176.673 177.300 -0.019 0.000 1.189 76 P CA 0.087 63.203 63.100 0.028 0.000 0.771 76 P CB 0.740 32.455 31.700 0.025 0.000 0.822 77 A N 2.083 124.834 122.820 -0.115 0.000 2.454 77 A HA 0.643 4.963 4.320 -0.000 0.000 0.302 77 A C -0.653 176.862 177.584 -0.115 0.000 1.079 77 A CA -0.694 51.223 52.037 -0.200 0.000 0.731 77 A CB 1.608 20.316 19.000 -0.488 0.000 1.299 77 A HN 0.470 nan 8.150 nan 0.000 0.413 78 K N 1.200 121.550 120.400 -0.083 0.000 2.345 78 K HA 0.497 4.817 4.320 -0.000 0.000 0.255 78 K C -0.887 175.662 176.600 -0.085 0.000 0.934 78 K CA -0.699 55.545 56.287 -0.071 0.000 0.801 78 K CB 1.979 34.445 32.500 -0.058 0.000 1.137 78 K HN 0.547 nan 8.250 nan 0.000 0.424 79 V N 3.729 123.591 119.914 -0.087 0.000 2.621 79 V HA -0.176 3.944 4.120 -0.000 0.000 0.300 79 V C 1.486 177.504 176.094 -0.127 0.000 1.031 79 V CA 0.760 63.009 62.300 -0.086 0.000 1.210 79 V CB 0.234 32.007 31.823 -0.084 0.000 0.864 79 V HN 1.020 nan 8.190 nan 0.000 0.477 80 A N 3.932 126.687 122.820 -0.108 0.000 1.898 80 A HA 0.443 4.763 4.320 -0.000 0.000 0.216 80 A C 1.175 178.657 177.584 -0.170 0.000 1.181 80 A CA 1.657 53.533 52.037 -0.268 0.000 0.620 80 A CB -0.116 18.901 19.000 0.029 0.000 0.819 80 A HN 2.043 nan 8.150 nan 0.000 0.442 81 A N -2.688 120.085 122.820 -0.078 0.000 2.320 81 A HA 0.415 4.735 4.320 -0.000 0.000 0.283 81 A C -0.954 176.611 177.584 -0.031 0.000 1.000 81 A CA -0.353 51.640 52.037 -0.073 0.000 0.539 81 A CB -0.701 18.253 19.000 -0.077 0.000 1.563 81 A HN 0.406 nan 8.150 nan 0.000 0.680 82 I N 0.983 121.523 120.570 -0.051 0.000 2.664 82 I HA 0.665 4.835 4.170 -0.000 0.000 0.308 82 I C 0.478 176.598 176.117 0.004 0.000 0.984 82 I CA 0.021 61.302 61.300 -0.033 0.000 1.213 82 I CB 1.540 39.488 38.000 -0.087 0.000 1.379 82 I HN 0.954 nan 8.210 nan 0.000 0.501 83 E N 3.906 124.123 120.200 0.028 0.000 2.154 83 E HA 0.321 4.671 4.350 -0.000 0.000 0.253 83 E C -1.610 175.099 176.600 0.182 0.000 1.475 83 E CA -0.876 55.578 56.400 0.090 0.000 0.933 83 E CB 1.068 30.857 29.700 0.148 0.000 1.511 83 E HN 0.675 nan 8.360 nan 0.000 0.467 84 Y N -0.978 119.299 120.300 -0.039 0.000 2.942 84 Y HA 0.640 5.190 4.550 -0.000 0.000 0.254 84 Y C -1.761 174.066 175.900 -0.123 0.000 2.044 84 Y CA -0.721 57.339 58.100 -0.068 0.000 1.022 84 Y CB 0.783 39.216 38.460 -0.044 0.000 2.648 84 Y HN 0.708 nan 8.280 nan 0.000 0.369 85 D N -1.161 119.108 120.400 -0.218 0.000 2.706 85 D HA 0.195 4.835 4.640 -0.000 0.000 0.227 85 D C -3.032 173.097 176.300 -0.285 0.000 1.233 85 D CA -1.886 51.952 54.000 -0.270 0.000 0.768 85 D CB 1.702 42.407 40.800 -0.159 0.000 1.490 85 D HN 0.179 nan 8.370 nan 0.000 0.458 86 P HA 0.031 nan 4.420 nan 0.000 0.280 86 P C -0.814 176.489 177.300 0.004 0.000 1.359 86 P CA 0.766 63.819 63.100 -0.078 0.000 0.744 86 P CB -0.610 31.126 31.700 0.061 0.000 1.236 87 N N -2.650 116.029 118.700 -0.035 0.000 2.823 87 N HA 0.625 5.365 4.740 -0.000 0.000 0.251 87 N C -1.225 174.291 175.510 0.009 0.000 1.392 87 N CA -1.231 51.823 53.050 0.006 0.000 0.864 87 N CB 1.441 39.948 38.487 0.033 0.000 1.481 87 N HN -0.317 nan 8.380 nan 0.000 0.508 88 R N -0.732 119.792 120.500 0.040 0.000 0.920 88 R HA -0.121 4.219 4.340 -0.000 0.000 0.433 88 R C -0.148 176.192 176.300 0.067 0.000 1.361 88 R CA 0.577 56.712 56.100 0.057 0.000 1.010 88 R CB -0.692 29.638 30.300 0.049 0.000 3.119 88 R HN 0.931 nan 8.270 nan 0.000 0.520 89 S N 0.780 116.534 115.700 0.090 0.000 2.660 89 S HA 0.354 4.824 4.470 -0.000 0.000 0.223 89 S C 0.646 175.322 174.600 0.128 0.000 0.963 89 S CA 0.438 58.722 58.200 0.140 0.000 0.932 89 S CB 0.860 64.146 63.200 0.143 0.000 0.775 89 S HN 0.952 nan 8.310 nan 0.000 0.531 90 A N 0.836 123.703 122.820 0.079 0.000 3.306 90 A HA 0.603 4.923 4.320 -0.000 0.000 0.236 90 A C 0.106 177.727 177.584 0.062 0.000 1.182 90 A CA -0.957 51.120 52.037 0.066 0.000 1.024 90 A CB 0.104 19.120 19.000 0.028 0.000 1.384 90 A HN 0.190 nan 8.150 nan 0.000 0.751 91 R N -0.591 119.978 120.500 0.115 0.000 3.181 91 R HA -0.141 4.199 4.340 -0.000 0.000 0.688 91 R C 0.241 176.590 176.300 0.081 0.000 0.249 91 R CA 1.808 57.983 56.100 0.126 0.000 2.104 91 R CB -0.455 29.835 30.300 -0.017 0.000 0.739 91 R HN 1.663 nan 8.270 nan 0.000 0.664 92 I N -3.126 117.499 120.570 0.092 0.000 3.191 92 I HA 0.804 4.974 4.170 -0.000 0.000 0.313 92 I C -1.327 174.842 176.117 0.088 0.000 1.193 92 I CA -1.121 60.228 61.300 0.082 0.000 0.968 92 I CB 2.650 40.715 38.000 0.107 0.000 1.262 92 I HN 0.666 nan 8.210 nan 0.000 0.456 93 A N 3.708 126.584 122.820 0.092 0.000 2.330 93 A HA 0.661 4.981 4.320 -0.000 0.000 0.313 93 A C -1.092 176.569 177.584 0.127 0.000 1.124 93 A CA -0.541 51.542 52.037 0.076 0.000 0.774 93 A CB 1.293 20.308 19.000 0.025 0.000 1.198 93 A HN 0.703 nan 8.150 nan 0.000 0.465 94 L N 4.536 125.852 121.223 0.156 0.000 2.281 94 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 94 L C -0.443 176.455 176.870 0.047 0.000 1.074 94 L CA -0.429 54.477 54.840 0.110 0.000 0.817 94 L CB 0.819 42.965 42.059 0.146 0.000 1.168 94 L HN 0.657 nan 8.230 nan 0.000 0.434 95 L N 5.284 126.498 121.223 -0.014 0.000 2.334 95 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 95 L C -1.211 175.707 176.870 0.079 0.000 1.020 95 L CA -0.408 54.427 54.840 -0.008 0.000 0.812 95 L CB 1.452 43.430 42.059 -0.135 0.000 1.264 95 L HN 0.717 nan 8.230 nan 0.000 0.439 96 H N 3.111 122.095 119.070 -0.144 0.000 2.476 96 H HA 0.401 4.957 4.556 -0.000 0.000 0.328 96 H C -1.189 174.079 175.328 -0.099 0.000 1.073 96 H CA -0.125 55.874 56.048 -0.081 0.000 1.229 96 H CB 1.069 30.801 29.762 -0.049 0.000 1.432 96 H HN 0.425 nan 8.280 nan 0.000 0.477 97 Y N 2.349 122.653 120.300 0.006 0.000 2.316 97 Y HA 0.032 4.582 4.550 -0.000 0.000 0.331 97 Y C 1.439 177.346 175.900 0.011 0.000 1.083 97 Y CA -0.321 57.777 58.100 -0.003 0.000 1.206 97 Y CB 1.019 39.458 38.460 -0.035 0.000 1.195 97 Y HN 0.485 nan 8.280 nan 0.000 0.497 98 V N 1.890 121.913 119.914 0.183 0.000 2.636 98 V HA -0.331 3.789 4.120 -0.000 0.000 0.258 98 V C 1.681 177.834 176.094 0.098 0.000 1.092 98 V CA 2.154 64.524 62.300 0.116 0.000 1.110 98 V CB -0.566 31.308 31.823 0.086 0.000 0.685 98 V HN 0.890 nan 8.190 nan 0.000 0.481 99 D N -0.580 119.884 120.400 0.106 0.000 2.363 99 D HA 0.159 4.799 4.640 -0.000 0.000 0.226 99 D C 1.467 177.780 176.300 0.021 0.000 1.020 99 D CA 1.139 55.164 54.000 0.042 0.000 0.892 99 D CB 0.733 41.535 40.800 0.002 0.000 0.900 99 D HN 0.522 nan 8.370 nan 0.000 0.531 100 G N 0.761 109.583 108.800 0.036 0.000 2.981 100 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.198 100 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.198 100 G C 0.044 174.921 174.900 -0.038 0.000 1.806 100 G CA -0.037 45.065 45.100 0.003 0.000 1.374 100 G HN 0.374 nan 8.290 nan 0.000 0.555 101 E N 2.034 122.206 120.200 -0.046 0.000 2.422 101 E HA 0.436 4.786 4.350 -0.000 0.000 0.260 101 E C 0.034 176.612 176.600 -0.037 0.000 1.108 101 E CA 0.581 56.934 56.400 -0.078 0.000 0.943 101 E CB 0.505 30.148 29.700 -0.096 0.000 0.961 101 E HN 0.556 nan 8.360 nan 0.000 0.443 102 K N 1.987 122.317 120.400 -0.117 0.000 2.349 102 K HA 0.636 4.956 4.320 -0.000 0.000 0.243 102 K C -0.530 176.031 176.600 -0.066 0.000 1.058 102 K CA -0.816 55.398 56.287 -0.121 0.000 0.871 102 K CB 1.706 33.919 32.500 -0.478 0.000 1.337 102 K HN 0.312 nan 8.250 nan 0.000 0.469 103 R N 0.576 121.009 120.500 -0.112 0.000 2.579 103 R HA 0.213 4.553 4.340 -0.000 0.000 0.260 103 R C -1.616 174.575 176.300 -0.182 0.000 1.103 103 R CA -0.777 55.252 56.100 -0.119 0.000 0.942 103 R CB 1.085 31.445 30.300 0.100 0.000 1.251 103 R HN 0.462 nan 8.270 nan 0.000 0.450 104 Y N 2.710 123.025 120.300 0.026 0.000 2.496 104 Y HA 0.293 4.843 4.550 -0.000 0.000 0.334 104 Y C 0.354 176.235 175.900 -0.031 0.000 1.080 104 Y CA -0.003 58.101 58.100 0.006 0.000 1.355 104 Y CB 0.386 38.853 38.460 0.012 0.000 1.193 104 Y HN 0.370 nan 8.280 nan 0.000 0.523 105 I N 4.864 125.493 120.570 0.097 0.000 2.802 105 I HA 0.372 4.542 4.170 -0.000 0.000 0.298 105 I C 0.410 176.530 176.117 0.005 0.000 1.176 105 I CA -1.563 59.740 61.300 0.005 0.000 1.025 105 I CB 0.909 38.889 38.000 -0.033 0.000 1.243 105 I HN 0.610 nan 8.210 nan 0.000 0.424 106 I N 3.395 123.944 120.570 -0.036 0.000 4.899 106 I HA -0.264 3.905 4.170 -0.000 0.000 0.039 106 I C 0.544 176.663 176.117 0.005 0.000 0.639 106 I CA 1.257 62.548 61.300 -0.015 0.000 0.468 106 I CB -1.420 36.614 38.000 0.057 0.000 0.487 106 I HN 1.424 nan 8.210 nan 0.000 0.224 107 A N -0.817 122.006 122.820 0.006 0.000 1.943 107 A HA 0.463 4.783 4.320 -0.000 0.000 0.232 107 A C -2.281 175.295 177.584 -0.013 0.000 2.851 107 A CA -0.584 51.459 52.037 0.009 0.000 2.075 107 A CB -1.644 17.364 19.000 0.013 0.000 0.270 107 A HN 0.586 nan 8.150 nan 0.000 0.917 108 P HA 0.022 nan 4.420 nan 0.000 0.275 108 P C 0.184 177.493 177.300 0.015 0.000 1.262 108 P CA 0.157 63.258 63.100 0.003 0.000 0.834 108 P CB 0.373 32.168 31.700 0.158 0.000 1.098 109 D N -0.433 119.981 120.400 0.023 0.000 2.667 109 D HA -0.073 4.567 4.640 -0.000 0.000 0.226 109 D C 0.898 177.239 176.300 0.069 0.000 1.137 109 D CA 1.150 55.164 54.000 0.024 0.000 0.855 109 D CB 0.080 40.896 40.800 0.027 0.000 1.194 109 D HN 0.444 nan 8.370 nan 0.000 0.492 110 G N 3.771 112.624 108.800 0.089 0.000 2.498 110 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.295 110 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.295 110 G C 1.067 176.129 174.900 0.271 0.000 0.657 110 G CA -0.312 44.950 45.100 0.270 0.000 1.702 110 G HN 0.261 nan 8.290 nan 0.000 0.369 111 L N 0.822 122.147 121.223 0.170 0.000 2.584 111 L HA 0.438 4.778 4.340 -0.000 0.000 0.153 111 L C 0.810 177.721 176.870 0.069 0.000 1.336 111 L CA 0.553 55.450 54.840 0.094 0.000 2.295 111 L CB -0.571 41.514 42.059 0.043 0.000 2.581 111 L HN 0.496 nan 8.230 nan 0.000 0.640 112 Q N -1.671 118.120 119.800 -0.015 0.000 2.378 112 Q HA 0.348 4.688 4.340 -0.000 0.000 0.262 112 Q C -1.122 174.815 176.000 -0.106 0.000 0.978 112 Q CA -0.253 55.498 55.803 -0.087 0.000 0.918 112 Q CB 1.894 30.608 28.738 -0.041 0.000 1.415 112 Q HN 0.177 nan 8.270 nan 0.000 0.409 113 V N 2.762 122.582 119.914 -0.156 0.000 2.953 113 V HA 0.145 4.265 4.120 -0.000 0.000 0.304 113 V C 1.636 177.667 176.094 -0.106 0.000 1.138 113 V CA 2.368 64.588 62.300 -0.133 0.000 1.266 113 V CB 0.500 32.233 31.823 -0.150 0.000 0.923 113 V HN 1.082 nan 8.190 nan 0.000 0.505 114 G N 2.502 111.239 108.800 -0.106 0.000 2.257 114 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 114 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 114 G C 0.460 175.320 174.900 -0.067 0.000 0.984 114 G CA 0.687 45.732 45.100 -0.091 0.000 0.626 114 G HN 1.155 nan 8.290 nan 0.000 0.540 115 Q N 0.721 120.485 119.800 -0.061 0.000 2.330 115 Q HA 0.342 4.682 4.340 -0.000 0.000 0.279 115 Q C 0.135 176.109 176.000 -0.043 0.000 1.024 115 Q CA 0.179 55.957 55.803 -0.042 0.000 0.900 115 Q CB 0.611 29.329 28.738 -0.032 0.000 1.221 115 Q HN 0.434 nan 8.270 nan 0.000 0.396 116 Q N 2.934 122.715 119.800 -0.032 0.000 2.230 116 Q HA 0.543 4.883 4.340 -0.000 0.000 0.253 116 Q C -1.644 174.340 176.000 -0.026 0.000 0.919 116 Q CA -0.593 55.190 55.803 -0.032 0.000 0.908 116 Q CB 1.747 30.473 28.738 -0.020 0.000 1.245 116 Q HN 0.650 nan 8.270 nan 0.000 0.437 117 V N 2.770 122.661 119.914 -0.037 0.000 3.300 117 V HA 0.545 4.665 4.120 -0.000 0.000 0.289 117 V C -0.648 175.419 176.094 -0.045 0.000 1.533 117 V CA -0.437 61.847 62.300 -0.027 0.000 1.059 117 V CB 2.516 34.323 31.823 -0.026 0.000 1.161 117 V HN 0.779 nan 8.190 nan 0.000 0.462 118 V N -0.731 119.171 119.914 -0.021 0.000 4.318 118 V HA 1.088 5.208 4.120 -0.000 0.000 0.317 118 V C -0.322 175.782 176.094 0.016 0.000 1.676 118 V CA -0.156 62.132 62.300 -0.020 0.000 0.863 118 V CB 0.654 32.488 31.823 0.018 0.000 1.083 118 V HN 2.147 nan 8.190 nan 0.000 0.468 119 A N -1.858 120.996 122.820 0.058 0.000 2.402 119 A HA 0.878 5.198 4.320 -0.000 0.000 0.295 119 A C -0.125 177.544 177.584 0.142 0.000 1.001 119 A CA 0.527 52.621 52.037 0.095 0.000 0.592 119 A CB 0.391 19.434 19.000 0.072 0.000 1.404 119 A HN 2.889 nan 8.150 nan 0.000 0.493 120 G N -1.643 107.290 108.800 0.221 0.000 2.498 120 G HA2 0.315 4.275 3.960 -0.000 0.000 0.651 120 G HA3 0.315 4.275 3.960 -0.000 0.000 0.651 120 G C -2.117 172.961 174.900 0.296 0.000 1.284 120 G CA 0.199 45.459 45.100 0.267 0.000 0.950 120 G HN 1.148 nan 8.290 nan 0.000 0.511 121 P HA -0.186 nan 4.420 nan 0.000 0.219 121 P C 0.607 178.340 177.300 0.722 0.000 1.151 121 P CA 2.698 66.077 63.100 0.465 0.000 0.806 121 P CB -0.126 31.740 31.700 0.278 0.000 0.736 122 D N -6.909 113.883 120.400 0.652 0.000 4.009 122 D HA -0.026 4.614 4.640 -0.000 0.000 0.329 122 D C 0.150 176.592 176.300 0.238 0.000 0.558 122 D CA 0.295 54.498 54.000 0.338 0.000 0.776 122 D CB -1.177 39.673 40.800 0.083 0.000 1.651 122 D HN 0.122 nan 8.370 nan 0.000 0.171 123 A N 2.282 125.249 122.820 0.245 0.000 2.617 123 A HA 0.195 4.515 4.320 -0.000 0.000 0.232 123 A C -1.955 175.691 177.584 0.103 0.000 1.027 123 A CA 0.471 52.595 52.037 0.145 0.000 0.806 123 A CB -0.460 18.617 19.000 0.128 0.000 0.908 123 A HN 0.286 nan 8.150 nan 0.000 0.484 124 P HA 0.095 nan 4.420 nan 0.000 0.271 124 P C 0.202 177.527 177.300 0.042 0.000 1.226 124 P CA -0.257 62.868 63.100 0.042 0.000 0.765 124 P CB 0.440 32.158 31.700 0.030 0.000 0.835 125 I N 3.125 123.718 120.570 0.038 0.000 3.126 125 I HA -0.123 4.047 4.170 -0.000 0.000 0.308 125 I C 1.216 177.348 176.117 0.025 0.000 0.967 125 I CA 0.931 62.251 61.300 0.034 0.000 1.891 125 I CB -2.311 35.707 38.000 0.029 0.000 1.253 125 I HN 0.453 nan 8.210 nan 0.000 0.852 126 Q N 0.222 120.037 119.800 0.025 0.000 2.368 126 Q HA 0.441 4.781 4.340 -0.000 0.000 0.256 126 Q C -0.313 175.701 176.000 0.024 0.000 0.980 126 Q CA -0.777 55.040 55.803 0.022 0.000 0.887 126 Q CB 1.687 30.437 28.738 0.020 0.000 1.221 126 Q HN 0.076 nan 8.270 nan 0.000 0.458 127 V N 3.788 123.719 119.914 0.028 0.000 2.795 127 V HA -0.043 4.077 4.120 -0.000 0.000 0.298 127 V C 1.339 177.457 176.094 0.039 0.000 1.107 127 V CA 1.933 64.257 62.300 0.040 0.000 1.270 127 V CB -0.633 31.223 31.823 0.054 0.000 0.831 127 V HN 1.177 nan 8.190 nan 0.000 0.473 128 G N 3.892 112.713 108.800 0.034 0.000 3.638 128 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.196 128 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.196 128 G C 0.109 175.011 174.900 0.003 0.000 1.315 128 G CA -0.029 45.085 45.100 0.024 0.000 0.944 128 G HN 0.638 nan 8.290 nan 0.000 0.434 129 N N 1.285 119.988 118.700 0.005 0.000 2.294 129 N HA 0.672 5.412 4.740 -0.000 0.000 0.248 129 N C 0.217 175.727 175.510 0.000 0.000 1.300 129 N CA 0.846 53.899 53.050 0.006 0.000 0.925 129 N CB 0.958 39.461 38.487 0.027 0.000 1.188 129 N HN 1.009 nan 8.380 nan 0.000 0.512 130 A N -0.397 122.435 122.820 0.020 0.000 2.527 130 A HA 0.824 5.144 4.320 -0.000 0.000 0.293 130 A C -1.630 175.997 177.584 0.072 0.000 1.117 130 A CA -0.315 51.736 52.037 0.022 0.000 0.723 130 A CB 1.018 20.029 19.000 0.018 0.000 1.313 130 A HN 0.396 nan 8.150 nan 0.000 0.411 131 L N 0.160 121.336 121.223 -0.078 0.000 2.671 131 L HA 0.633 4.973 4.340 -0.000 0.000 0.259 131 L C -2.622 173.283 176.870 -1.607 0.000 1.021 131 L CA -1.564 52.972 54.840 -0.507 0.000 0.871 131 L CB 2.621 44.537 42.059 -0.240 0.000 1.472 131 L HN 0.522 nan 8.230 nan 0.000 0.410 132 P HA 0.178 nan 4.420 nan 0.000 0.271 132 P C 1.065 177.847 177.300 -0.863 0.000 1.216 132 P CA -0.159 61.810 63.100 -1.884 0.000 0.771 132 P CB 0.686 31.659 31.700 -1.212 0.000 0.864 133 L N 3.561 124.529 121.223 -0.424 0.000 2.091 133 L HA -0.373 3.967 4.340 -0.000 0.000 0.246 133 L C 2.617 179.447 176.870 -0.067 0.000 1.105 133 L CA 2.478 57.226 54.840 -0.152 0.000 0.840 133 L CB -1.844 40.203 42.059 -0.021 0.000 0.938 133 L HN 0.449 nan 8.230 nan 0.000 0.443 134 R N -0.582 119.932 120.500 0.025 0.000 2.611 134 R HA -0.285 4.055 4.340 -0.000 0.000 0.212 134 R C 1.633 178.149 176.300 0.359 0.000 0.823 134 R CA 2.462 58.676 56.100 0.190 0.000 0.820 134 R CB -1.515 28.936 30.300 0.252 0.000 0.774 134 R HN 0.288 nan 8.270 nan 0.000 0.459 135 F N 1.251 121.154 119.950 -0.077 0.000 2.725 135 F HA 0.290 4.817 4.527 -0.000 0.000 0.303 135 F C 0.805 176.571 175.800 -0.056 0.000 1.167 135 F CA -1.372 56.590 58.000 -0.063 0.000 1.403 135 F CB -0.466 38.482 39.000 -0.087 0.000 1.077 135 F HN -0.050 nan 8.300 nan 0.000 0.537 136 I N 4.746 125.402 120.570 0.143 0.000 2.578 136 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 136 I C -1.809 174.340 176.117 0.053 0.000 1.126 136 I CA -1.205 60.134 61.300 0.066 0.000 1.380 136 I CB 0.246 38.274 38.000 0.047 0.000 1.408 136 I HN -0.143 nan 8.210 nan 0.000 0.532 137 P HA 0.114 nan 4.420 nan 0.000 0.262 137 P C -0.131 177.183 177.300 0.023 0.000 1.620 137 P CA -0.259 62.857 63.100 0.026 0.000 1.089 137 P CB 0.571 32.284 31.700 0.021 0.000 1.601 138 V N 3.601 123.530 119.914 0.024 0.000 2.611 138 V HA 0.067 4.187 4.120 -0.000 0.000 0.296 138 V C 1.747 177.852 176.094 0.018 0.000 1.006 138 V CA 2.275 64.588 62.300 0.023 0.000 1.194 138 V CB -0.711 31.127 31.823 0.024 0.000 0.871 138 V HN 0.979 nan 8.190 nan 0.000 0.470 139 G N 3.174 111.984 108.800 0.018 0.000 2.227 139 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.168 139 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.168 139 G C 0.147 175.056 174.900 0.015 0.000 1.006 139 G CA 0.039 45.148 45.100 0.015 0.000 0.684 139 G HN 0.982 nan 8.290 nan 0.000 0.489 140 T N -1.460 113.104 114.554 0.017 0.000 2.888 140 T HA 0.798 5.148 4.350 -0.000 0.000 0.283 140 T C -0.011 174.701 174.700 0.019 0.000 1.013 140 T CA -0.305 61.805 62.100 0.017 0.000 0.938 140 T CB 2.413 71.291 68.868 0.016 0.000 1.298 140 T HN 0.891 nan 8.240 nan 0.000 0.580 141 V N 0.639 120.567 119.914 0.022 0.000 2.789 141 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 141 V C -0.053 176.055 176.094 0.023 0.000 1.073 141 V CA -0.721 61.599 62.300 0.033 0.000 0.921 141 V CB 1.218 33.073 31.823 0.053 0.000 1.009 141 V HN 1.151 nan 8.190 nan 0.000 0.426 142 V N 0.228 120.151 119.914 0.016 0.000 3.076 142 V HA 0.827 4.947 4.120 -0.000 0.000 0.311 142 V C -0.951 175.117 176.094 -0.042 0.000 1.461 142 V CA -0.557 61.674 62.300 -0.115 0.000 1.029 142 V CB 2.117 33.841 31.823 -0.166 0.000 1.061 142 V HN 1.220 nan 8.190 nan 0.000 0.474 143 H N -2.423 116.666 119.070 0.030 0.000 2.916 143 H HA 0.696 5.252 4.556 -0.000 0.000 0.260 143 H C 0.689 176.049 175.328 0.053 0.000 1.502 143 H CA -0.191 55.881 56.048 0.039 0.000 1.171 143 H CB 0.835 30.616 29.762 0.031 0.000 1.885 143 H HN 2.218 nan 8.280 nan 0.000 0.641 144 A N -0.279 122.694 122.820 0.255 0.000 2.617 144 A HA -0.320 4.000 4.320 -0.000 0.000 0.236 144 A C 0.976 178.653 177.584 0.154 0.000 0.514 144 A CA 1.895 54.054 52.037 0.203 0.000 1.126 144 A CB -2.761 16.315 19.000 0.128 0.000 1.393 144 A HN 1.293 nan 8.150 nan 0.000 0.693 145 V N 1.125 121.086 119.914 0.079 0.000 3.041 145 V HA 0.109 4.229 4.120 -0.000 0.000 0.250 145 V C 0.471 176.651 176.094 0.144 0.000 1.790 145 V CA 1.856 64.212 62.300 0.093 0.000 1.647 145 V CB -0.117 31.739 31.823 0.056 0.000 0.890 145 V HN 0.962 nan 8.190 nan 0.000 0.512 146 E N 4.867 125.177 120.200 0.183 0.000 2.246 146 E HA 0.554 4.904 4.350 -0.000 0.000 0.266 146 E C -0.810 175.913 176.600 0.204 0.000 0.880 146 E CA -0.840 55.685 56.400 0.208 0.000 0.762 146 E CB 1.945 31.826 29.700 0.302 0.000 1.180 146 E HN 0.688 nan 8.360 nan 0.000 0.416 147 L N 0.932 122.247 121.223 0.152 0.000 2.448 147 L HA 0.558 4.898 4.340 -0.000 0.000 0.258 147 L C -0.095 176.902 176.870 0.210 0.000 1.104 147 L CA -0.916 54.007 54.840 0.139 0.000 0.800 147 L CB 0.237 42.319 42.059 0.039 0.000 1.241 147 L HN 0.599 nan 8.230 nan 0.000 0.472 148 E N -1.753 118.657 120.200 0.351 0.000 2.708 148 E HA -0.159 4.191 4.350 -0.000 0.000 0.150 148 E C -2.295 174.422 176.600 0.195 0.000 1.853 148 E CA -0.382 56.242 56.400 0.374 0.000 0.643 148 E CB -1.644 28.182 29.700 0.210 0.000 1.078 148 E HN 0.525 nan 8.360 nan 0.000 0.345 149 P HA -0.217 nan 4.420 nan 0.000 0.272 149 P C 0.347 177.581 177.300 -0.109 0.000 1.210 149 P CA 0.707 63.835 63.100 0.048 0.000 0.789 149 P CB 0.445 32.134 31.700 -0.019 0.000 0.849 150 K N -1.235 118.939 120.400 -0.377 0.000 3.507 150 K HA -0.245 4.075 4.320 -0.000 0.000 0.287 150 K C 0.516 176.998 176.600 -0.195 0.000 0.922 150 K CA 1.591 57.577 56.287 -0.502 0.000 1.216 150 K CB -1.423 30.860 32.500 -0.362 0.000 1.428 150 K HN 0.459 nan 8.250 nan 0.000 0.453 151 K N 2.015 122.389 120.400 -0.044 0.000 3.077 151 K HA 0.094 4.414 4.320 -0.000 0.000 0.269 151 K C 0.811 177.472 176.600 0.101 0.000 0.973 151 K CA 0.992 57.292 56.287 0.022 0.000 1.162 151 K CB -0.580 31.946 32.500 0.043 0.000 1.079 151 K HN 0.517 nan 8.250 nan 0.000 0.456 152 G N 1.265 110.180 108.800 0.192 0.000 3.158 152 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.538 152 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.538 152 G C 0.085 175.200 174.900 0.357 0.000 1.591 152 G CA -0.302 45.027 45.100 0.382 0.000 1.111 152 G HN 0.555 nan 8.290 nan 0.000 0.573 153 A N 0.759 123.829 122.820 0.417 0.000 2.625 153 A HA 0.361 4.681 4.320 -0.000 0.000 0.289 153 A C 1.167 178.926 177.584 0.292 0.000 1.411 153 A CA 1.676 53.941 52.037 0.381 0.000 1.035 153 A CB -0.684 18.627 19.000 0.520 0.000 0.992 153 A HN 1.455 nan 8.150 nan 0.000 0.580 154 K N 2.075 122.598 120.400 0.205 0.000 2.292 154 K HA 0.592 4.912 4.320 -0.000 0.000 0.270 154 K C -0.510 176.164 176.600 0.124 0.000 1.062 154 K CA -0.614 55.746 56.287 0.121 0.000 0.916 154 K CB 0.536 33.091 32.500 0.090 0.000 1.166 154 K HN 1.090 nan 8.250 nan 0.000 0.458 155 L N 2.096 123.396 121.223 0.127 0.000 1.986 155 L HA -0.042 4.298 4.340 -0.000 0.000 0.683 155 L C -1.419 175.553 176.870 0.170 0.000 1.327 155 L CA 0.294 55.203 54.840 0.117 0.000 1.361 155 L CB -1.033 41.083 42.059 0.095 0.000 2.217 155 L HN 0.795 nan 8.230 nan 0.000 0.927 156 A N 2.992 125.940 122.820 0.214 0.000 3.037 156 A HA 0.480 4.800 4.320 -0.000 0.000 0.272 156 A C 0.931 178.620 177.584 0.174 0.000 1.723 156 A CA -0.441 51.756 52.037 0.267 0.000 1.413 156 A CB -0.218 19.046 19.000 0.440 0.000 1.112 156 A HN 0.452 nan 8.150 nan 0.000 0.606 157 R N 1.527 122.119 120.500 0.152 0.000 3.971 157 R HA -0.035 4.305 4.340 -0.000 0.000 0.168 157 R C 1.459 177.798 176.300 0.065 0.000 1.468 157 R CA 0.607 56.769 56.100 0.103 0.000 1.078 157 R CB -2.211 28.161 30.300 0.120 0.000 1.156 157 R HN 0.840 nan 8.270 nan 0.000 0.572 158 A N 2.248 125.114 122.820 0.076 0.000 2.764 158 A HA -0.337 3.983 4.320 -0.000 0.000 0.401 158 A C 1.720 179.319 177.584 0.024 0.000 0.802 158 A CA 2.349 54.425 52.037 0.064 0.000 1.500 158 A CB -1.144 17.897 19.000 0.069 0.000 0.724 158 A HN 0.639 nan 8.150 nan 0.000 0.501 159 A N -0.439 122.400 122.820 0.032 0.000 2.259 159 A HA 0.440 4.760 4.320 -0.000 0.000 0.208 159 A C 1.532 179.103 177.584 -0.022 0.000 1.201 159 A CA 1.063 53.105 52.037 0.007 0.000 0.824 159 A CB -1.366 17.669 19.000 0.057 0.000 0.838 159 A HN 1.935 nan 8.150 nan 0.000 0.485 160 G N 1.173 109.971 108.800 -0.003 0.000 2.529 160 G HA2 0.177 4.137 3.960 -0.000 0.000 0.285 160 G HA3 0.177 4.137 3.960 -0.000 0.000 0.285 160 G C 0.185 175.082 174.900 -0.005 0.000 0.632 160 G CA 0.262 45.366 45.100 0.006 0.000 2.116 160 G HN 0.257 nan 8.290 nan 0.000 0.538 161 T N 1.180 115.717 114.554 -0.027 0.000 2.825 161 T HA 0.279 4.630 4.350 -0.000 0.000 0.270 161 T C 1.379 176.090 174.700 0.018 0.000 0.919 161 T CA 0.655 62.744 62.100 -0.019 0.000 1.159 161 T CB 0.114 68.963 68.868 -0.032 0.000 0.889 161 T HN 0.654 nan 8.240 nan 0.000 0.565 162 S N 0.514 116.248 115.700 0.055 0.000 2.551 162 S HA 0.313 4.783 4.470 -0.000 0.000 0.276 162 S C 0.789 175.425 174.600 0.061 0.000 1.051 162 S CA -0.339 57.891 58.200 0.050 0.000 1.377 162 S CB 0.213 63.436 63.200 0.039 0.000 1.208 162 S HN 0.692 nan 8.310 nan 0.000 0.656 163 A N 2.796 125.670 122.820 0.091 0.000 2.544 163 A HA 0.482 4.802 4.320 -0.000 0.000 0.301 163 A C 0.255 177.867 177.584 0.046 0.000 1.368 163 A CA 0.003 52.079 52.037 0.065 0.000 1.045 163 A CB -0.057 18.982 19.000 0.065 0.000 1.129 163 A HN 0.381 nan 8.150 nan 0.000 0.540 164 Q N 2.854 122.674 119.800 0.034 0.000 2.331 164 Q HA 0.308 4.648 4.340 -0.000 0.000 0.257 164 Q C -1.046 174.967 176.000 0.022 0.000 0.957 164 Q CA -0.599 55.220 55.803 0.027 0.000 0.923 164 Q CB 0.608 29.359 28.738 0.022 0.000 1.212 164 Q HN 0.581 nan 8.270 nan 0.000 0.443 165 I N 4.130 124.712 120.570 0.021 0.000 2.505 165 I HA -0.034 4.136 4.170 -0.000 0.000 0.287 165 I C 0.211 176.341 176.117 0.022 0.000 1.104 165 I CA 0.560 61.873 61.300 0.021 0.000 1.387 165 I CB 0.559 38.571 38.000 0.020 0.000 1.404 165 I HN 0.431 nan 8.210 nan 0.000 0.528 166 Q N 5.364 125.178 119.800 0.024 0.000 2.320 166 Q HA 0.617 4.957 4.340 -0.000 0.000 0.268 166 Q C 0.225 176.242 176.000 0.028 0.000 1.023 166 Q CA -0.141 55.676 55.803 0.024 0.000 0.744 166 Q CB 1.543 30.294 28.738 0.022 0.000 1.246 166 Q HN 0.898 nan 8.270 nan 0.000 0.462 167 G N 3.238 112.055 108.800 0.028 0.000 2.634 167 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.852 167 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.852 167 G C -0.662 174.264 174.900 0.043 0.000 1.338 167 G CA 0.124 45.243 45.100 0.032 0.000 0.919 167 G HN 0.696 nan 8.290 nan 0.000 0.538 168 R N -0.434 120.094 120.500 0.047 0.000 2.764 168 R HA 0.718 5.058 4.340 -0.000 0.000 0.270 168 R C -0.830 175.509 176.300 0.065 0.000 1.014 168 R CA -0.698 55.441 56.100 0.064 0.000 0.904 168 R CB 2.305 32.645 30.300 0.067 0.000 1.236 168 R HN 0.899 nan 8.270 nan 0.000 0.466 169 E N -0.224 120.029 120.200 0.088 0.000 2.388 169 E HA 0.446 4.796 4.350 -0.000 0.000 0.280 169 E C -0.015 176.654 176.600 0.114 0.000 1.019 169 E CA 0.080 56.531 56.400 0.085 0.000 0.806 169 E CB 1.283 31.029 29.700 0.078 0.000 1.246 169 E HN 0.716 nan 8.360 nan 0.000 0.443 170 G N 2.523 111.376 108.800 0.088 0.000 2.564 170 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.309 170 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.309 170 G C 0.084 175.021 174.900 0.061 0.000 1.320 170 G CA 0.308 45.456 45.100 0.080 0.000 0.941 170 G HN 0.718 nan 8.290 nan 0.000 0.543 171 D N 0.702 121.096 120.400 -0.010 0.000 2.676 171 D HA 0.290 4.930 4.640 -0.000 0.000 0.239 171 D C -0.311 175.929 176.300 -0.100 0.000 1.213 171 D CA 0.786 54.740 54.000 -0.077 0.000 0.835 171 D CB -0.168 40.531 40.800 -0.168 0.000 1.009 171 D HN 0.320 nan 8.370 nan 0.000 0.479 172 Y N -0.908 119.437 120.300 0.076 0.000 2.479 172 Y HA 0.256 4.806 4.550 -0.000 0.000 0.338 172 Y C -0.071 175.848 175.900 0.031 0.000 1.055 172 Y CA -1.108 57.015 58.100 0.038 0.000 1.023 172 Y CB 1.809 40.273 38.460 0.006 0.000 1.287 172 Y HN -0.323 nan 8.280 nan 0.000 0.447 173 V N 4.189 124.222 119.914 0.198 0.000 2.732 173 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 173 V C -0.335 175.803 176.094 0.074 0.000 1.053 173 V CA -0.836 61.531 62.300 0.112 0.000 0.957 173 V CB 1.764 33.638 31.823 0.085 0.000 1.018 173 V HN 0.447 nan 8.190 nan 0.000 0.452 174 I N 4.510 125.111 120.570 0.051 0.000 2.428 174 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 174 I C -0.350 175.781 176.117 0.023 0.000 0.985 174 I CA -0.049 61.269 61.300 0.030 0.000 1.260 174 I CB 1.385 39.406 38.000 0.035 0.000 1.389 174 I HN 0.361 nan 8.210 nan 0.000 0.484 175 L N 5.861 127.091 121.223 0.011 0.000 2.409 175 L HA 0.607 4.947 4.340 -0.000 0.000 0.262 175 L C -0.974 175.901 176.870 0.009 0.000 0.992 175 L CA -0.823 54.025 54.840 0.012 0.000 0.817 175 L CB 1.926 43.992 42.059 0.012 0.000 1.350 175 L HN 0.783 nan 8.230 nan 0.000 0.411 176 R N 5.121 125.629 120.500 0.014 0.000 2.198 176 R HA 0.654 4.994 4.340 -0.000 0.000 0.339 176 R C -0.908 175.400 176.300 0.014 0.000 1.020 176 R CA -0.576 55.531 56.100 0.012 0.000 0.864 176 R CB 0.612 30.920 30.300 0.014 0.000 1.105 176 R HN 0.754 nan 8.270 nan 0.000 0.463 177 L N 3.565 124.792 121.223 0.008 0.000 2.375 177 L HA 0.693 5.033 4.340 -0.000 0.000 0.268 177 L C -1.681 175.195 176.870 0.011 0.000 1.058 177 L CA -2.292 52.555 54.840 0.012 0.000 0.803 177 L CB 0.881 42.942 42.059 0.003 0.000 1.212 177 L HN 0.452 nan 8.230 nan 0.000 0.451 178 P HA -0.367 nan 4.420 nan 0.000 0.223 178 P C 1.390 178.692 177.300 0.003 0.000 0.816 178 P CA 2.654 65.760 63.100 0.011 0.000 1.074 178 P CB -0.395 31.314 31.700 0.014 0.000 0.700 179 S N -0.846 114.854 115.700 -0.000 0.000 2.736 179 S HA -0.270 4.200 4.470 -0.000 0.000 0.347 179 S C 1.486 176.082 174.600 -0.007 0.000 1.380 179 S CA 2.236 60.432 58.200 -0.006 0.000 1.092 179 S CB -2.331 60.863 63.200 -0.011 0.000 1.167 179 S HN 1.022 nan 8.310 nan 0.000 0.444 180 G N 0.394 109.191 108.800 -0.005 0.000 2.953 180 G HA2 0.227 4.187 3.960 -0.000 0.000 0.203 180 G HA3 0.227 4.187 3.960 -0.000 0.000 0.203 180 G C -0.561 174.335 174.900 -0.006 0.000 1.094 180 G CA 0.059 45.156 45.100 -0.004 0.000 1.016 180 G HN 0.747 nan 8.290 nan 0.000 0.535 181 E N -1.243 118.953 120.200 -0.007 0.000 2.447 181 E HA 0.798 5.148 4.350 -0.000 0.000 0.279 181 E C -0.872 175.723 176.600 -0.008 0.000 1.053 181 E CA -0.792 55.600 56.400 -0.012 0.000 0.840 181 E CB 1.648 31.328 29.700 -0.034 0.000 1.409 181 E HN 0.366 nan 8.360 nan 0.000 0.461 182 L N 1.608 122.826 121.223 -0.008 0.000 2.404 182 L HA 0.604 4.944 4.340 -0.000 0.000 0.272 182 L C -0.083 176.773 176.870 -0.023 0.000 0.980 182 L CA -0.532 54.308 54.840 -0.000 0.000 0.836 182 L CB 1.446 43.522 42.059 0.028 0.000 1.238 182 L HN 0.313 nan 8.230 nan 0.000 0.408 183 R N 1.801 122.272 120.500 -0.049 0.000 3.024 183 R HA 0.697 5.037 4.340 -0.000 0.000 0.224 183 R C -0.883 175.359 176.300 -0.097 0.000 1.490 183 R CA -1.112 54.928 56.100 -0.099 0.000 1.057 183 R CB 1.842 32.070 30.300 -0.120 0.000 1.723 183 R HN 0.368 nan 8.270 nan 0.000 0.520 184 K N 0.192 120.477 120.400 -0.191 0.000 2.469 184 K HA 0.511 4.831 4.320 -0.000 0.000 0.254 184 K C -1.721 174.719 176.600 -0.266 0.000 0.939 184 K CA -0.606 55.550 56.287 -0.219 0.000 0.812 184 K CB 2.519 34.823 32.500 -0.326 0.000 1.301 184 K HN 0.186 nan 8.250 nan 0.000 0.433 185 V N 2.742 122.651 119.914 -0.008 0.000 2.760 185 V HA 0.241 4.361 4.120 -0.000 0.000 0.309 185 V C -1.267 175.022 176.094 0.325 0.000 1.077 185 V CA -1.110 61.246 62.300 0.092 0.000 0.910 185 V CB 1.701 33.561 31.823 0.061 0.000 1.008 185 V HN 0.857 nan 8.190 nan 0.000 0.424 186 H N 2.549 121.899 119.070 0.467 0.000 3.004 186 H HA 0.298 4.854 4.556 -0.000 0.000 0.316 186 H C 1.445 176.818 175.328 0.075 0.000 1.014 186 H CA 0.268 56.349 56.048 0.055 0.000 1.454 186 H CB 0.169 29.806 29.762 -0.207 0.000 1.472 186 H HN 0.768 nan 8.280 nan 0.000 0.571 187 G N 3.312 112.211 108.800 0.166 0.000 2.679 187 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.222 187 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.222 187 G C 1.243 176.182 174.900 0.064 0.000 1.164 187 G CA 1.441 46.602 45.100 0.102 0.000 0.769 187 G HN 0.736 nan 8.290 nan 0.000 0.610 188 E N 0.011 120.260 120.200 0.081 0.000 2.273 188 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 188 E C 1.931 178.636 176.600 0.174 0.000 1.002 188 E CA 0.731 57.175 56.400 0.074 0.000 0.828 188 E CB -0.894 28.841 29.700 0.059 0.000 0.747 188 E HN 0.540 nan 8.360 nan 0.000 0.491 189 C N -0.161 119.272 119.300 0.222 0.000 2.946 189 C HA 0.145 4.605 4.460 -0.000 0.000 0.257 189 C C 0.719 175.937 174.990 0.380 0.000 1.644 189 C CA -0.244 58.978 59.018 0.339 0.000 1.918 189 C CB -0.417 27.509 27.740 0.310 0.000 2.002 189 C HN 0.292 nan 8.230 nan 0.000 0.635 190 Y N -1.406 119.004 120.300 0.183 0.000 2.655 190 Y HA 0.600 5.150 4.550 -0.000 0.000 0.336 190 Y C -0.015 175.901 175.900 0.026 0.000 1.154 190 Y CA -0.271 57.885 58.100 0.093 0.000 1.055 190 Y CB 1.415 39.953 38.460 0.131 0.000 1.295 190 Y HN 0.837 nan 8.280 nan 0.000 0.465 191 A N 0.732 123.580 122.820 0.047 0.000 2.520 191 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 191 A C -1.260 176.269 177.584 -0.092 0.000 1.051 191 A CA -0.701 51.318 52.037 -0.030 0.000 0.690 191 A CB 1.225 20.179 19.000 -0.076 0.000 1.281 191 A HN 0.524 nan 8.150 nan 0.000 0.402 192 T N 1.768 116.194 114.554 -0.214 0.000 2.794 192 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 192 T C 0.280 174.716 174.700 -0.440 0.000 0.949 192 T CA 0.050 61.977 62.100 -0.288 0.000 1.101 192 T CB 0.459 69.128 68.868 -0.331 0.000 0.905 192 T HN 0.504 nan 8.240 nan 0.000 0.516 193 V N 4.753 124.543 119.914 -0.206 0.000 2.572 193 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 193 V C 1.257 177.329 176.094 -0.037 0.000 1.039 193 V CA 1.223 63.451 62.300 -0.119 0.000 1.055 193 V CB 0.020 31.822 31.823 -0.036 0.000 0.969 193 V HN 1.258 nan 8.190 nan 0.000 0.482 194 G N 3.818 112.622 108.800 0.007 0.000 2.601 194 G HA2 0.305 4.265 3.960 -0.000 0.000 0.224 194 G HA3 0.305 4.265 3.960 -0.000 0.000 0.224 194 G C -0.184 174.871 174.900 0.259 0.000 1.171 194 G CA -0.054 45.118 45.100 0.120 0.000 1.009 194 G HN 1.724 nan 8.290 nan 0.000 0.589 195 A N -2.020 120.984 122.820 0.305 0.000 2.535 195 A HA 0.949 5.269 4.320 -0.000 0.000 0.296 195 A C 0.514 177.967 177.584 -0.218 0.000 1.248 195 A CA 0.507 52.654 52.037 0.183 0.000 0.686 195 A CB 0.675 19.715 19.000 0.066 0.000 1.315 195 A HN 1.884 nan 8.150 nan 0.000 0.460 196 V N -0.868 118.871 119.914 -0.291 0.000 3.898 196 V HA 0.409 4.529 4.120 -0.000 0.000 0.270 196 V C 1.774 177.775 176.094 -0.154 0.000 0.952 196 V CA 1.332 63.442 62.300 -0.316 0.000 0.958 196 V CB 0.858 32.565 31.823 -0.193 0.000 1.230 196 V HN 1.355 nan 8.190 nan 0.000 0.425 197 G N -0.930 107.808 108.800 -0.103 0.000 2.599 197 G HA2 0.152 4.112 3.960 -0.000 0.000 0.196 197 G HA3 0.152 4.112 3.960 -0.000 0.000 0.196 197 G C 0.154 175.024 174.900 -0.050 0.000 1.148 197 G CA 0.104 45.176 45.100 -0.046 0.000 0.809 197 G HN 0.498 nan 8.290 nan 0.000 0.764 198 N N -0.514 118.158 118.700 -0.046 0.000 2.272 198 N HA 0.736 5.476 4.740 -0.000 0.000 0.305 198 N C 0.264 175.732 175.510 -0.070 0.000 1.103 198 N CA 0.209 53.222 53.050 -0.061 0.000 0.791 198 N CB 2.252 40.778 38.487 0.064 0.000 1.356 198 N HN 0.104 nan 8.380 nan 0.000 0.486 199 A N 1.360 124.090 122.820 -0.150 0.000 1.485 199 A HA 0.086 4.406 4.320 -0.000 0.000 0.211 199 A C 0.868 178.356 177.584 -0.159 0.000 1.759 199 A CA 0.277 52.240 52.037 -0.123 0.000 1.385 199 A CB -0.228 18.695 19.000 -0.127 0.000 1.293 199 A HN 0.605 nan 8.150 nan 0.000 0.400 200 D N 0.855 121.072 120.400 -0.306 0.000 2.170 200 D HA -0.315 4.325 4.640 -0.000 0.000 0.193 200 D C 1.506 177.765 176.300 -0.067 0.000 1.004 200 D CA 2.117 55.957 54.000 -0.267 0.000 0.860 200 D CB -0.893 39.587 40.800 -0.533 0.000 0.931 200 D HN 0.685 nan 8.370 nan 0.000 0.448 201 H N 2.260 121.240 119.070 -0.151 0.000 2.267 201 H HA -0.193 4.363 4.556 -0.000 0.000 0.291 201 H C 1.696 177.086 175.328 0.104 0.000 1.094 201 H CA 2.646 58.833 56.048 0.232 0.000 1.227 201 H CB -0.239 29.669 29.762 0.243 0.000 1.351 201 H HN -0.093 nan 8.280 nan 0.000 0.483 202 K N 0.438 120.685 120.400 -0.256 0.000 2.127 202 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 202 K C 2.128 178.616 176.600 -0.186 0.000 1.047 202 K CA 1.942 58.043 56.287 -0.311 0.000 0.927 202 K CB -0.445 31.964 32.500 -0.152 0.000 0.716 202 K HN 0.635 nan 8.250 nan 0.000 0.450 203 N N -0.143 118.501 118.700 -0.093 0.000 2.446 203 N HA 0.054 4.794 4.740 -0.000 0.000 0.179 203 N C 0.245 175.753 175.510 -0.004 0.000 1.054 203 N CA -0.281 52.741 53.050 -0.047 0.000 0.905 203 N CB 0.086 38.555 38.487 -0.030 0.000 0.973 203 N HN 0.096 nan 8.380 nan 0.000 0.448 204 I N 1.723 122.322 120.570 0.048 0.000 3.221 204 I HA -0.215 3.955 4.170 -0.000 0.000 0.337 204 I C -0.274 175.876 176.117 0.054 0.000 1.175 204 I CA 0.686 62.046 61.300 0.100 0.000 1.488 204 I CB 0.509 38.618 38.000 0.182 0.000 1.280 204 I HN -0.201 nan 8.210 nan 0.000 0.533 205 V N 8.552 128.508 119.914 0.071 0.000 2.495 205 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 205 V C -0.633 175.511 176.094 0.083 0.000 1.031 205 V CA -0.736 61.607 62.300 0.072 0.000 0.871 205 V CB 1.572 33.446 31.823 0.085 0.000 0.988 205 V HN 0.528 nan 8.190 nan 0.000 0.432 206 L N 5.661 126.931 121.223 0.079 0.000 2.386 206 L HA 0.803 5.143 4.340 -0.000 0.000 0.271 206 L C 0.593 177.502 176.870 0.066 0.000 0.993 206 L CA -0.184 54.695 54.840 0.066 0.000 0.819 206 L CB 0.528 42.620 42.059 0.055 0.000 1.294 206 L HN 0.668 nan 8.230 nan 0.000 0.414 207 G N 2.021 110.843 108.800 0.036 0.000 2.313 207 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.283 207 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.283 207 G C -0.027 174.885 174.900 0.020 0.000 1.476 207 G CA -0.470 44.633 45.100 0.004 0.000 1.054 207 G HN 0.861 nan 8.290 nan 0.000 0.550 208 K N 0.837 121.240 120.400 0.004 0.000 2.365 208 K HA 0.108 4.428 4.320 -0.000 0.000 0.268 208 K C 1.596 178.228 176.600 0.054 0.000 1.173 208 K CA 0.419 56.722 56.287 0.027 0.000 1.204 208 K CB -0.181 32.334 32.500 0.024 0.000 0.832 208 K HN 0.491 nan 8.250 nan 0.000 0.481 209 A N 5.196 128.051 122.820 0.058 0.000 1.891 209 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 209 A C 2.098 179.744 177.584 0.103 0.000 1.394 209 A CA 2.403 54.479 52.037 0.065 0.000 0.730 209 A CB -1.871 17.162 19.000 0.056 0.000 0.845 209 A HN 1.031 nan 8.150 nan 0.000 0.471 210 G N -0.403 108.481 108.800 0.140 0.000 2.843 210 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.232 210 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.232 210 G C 1.594 176.660 174.900 0.277 0.000 1.186 210 G CA 1.843 47.099 45.100 0.260 0.000 0.766 210 G HN 0.582 nan 8.290 nan 0.000 0.647 211 R N 1.061 121.665 120.500 0.173 0.000 2.154 211 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 211 R C 3.158 179.539 176.300 0.134 0.000 1.121 211 R CA 2.150 58.332 56.100 0.137 0.000 0.915 211 R CB -1.665 28.681 30.300 0.078 0.000 0.856 211 R HN 0.617 nan 8.270 nan 0.000 0.431 212 S N 1.739 117.493 115.700 0.091 0.000 2.380 212 S HA -0.246 4.224 4.470 -0.000 0.000 0.217 212 S C 2.082 176.709 174.600 0.045 0.000 1.036 212 S CA 1.522 59.759 58.200 0.061 0.000 1.050 212 S CB -0.688 62.541 63.200 0.047 0.000 1.016 212 S HN 0.471 nan 8.310 nan 0.000 0.419 213 R N 0.359 120.877 120.500 0.030 0.000 2.136 213 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 213 R C 2.141 178.393 176.300 -0.080 0.000 1.131 213 R CA 1.840 57.912 56.100 -0.046 0.000 0.937 213 R CB -1.327 28.921 30.300 -0.086 0.000 0.863 213 R HN 0.562 nan 8.270 nan 0.000 0.435 214 W N 1.319 122.557 121.300 -0.104 0.000 2.332 214 W HA -0.120 4.540 4.660 -0.000 0.000 0.321 214 W C 2.421 178.560 176.519 -0.633 0.000 1.219 214 W CA 1.063 58.297 57.345 -0.185 0.000 1.277 214 W CB -0.429 29.055 29.460 0.040 0.000 1.161 214 W HN 0.002 nan 8.180 nan 0.000 0.476 215 L N 0.183 121.357 121.223 -0.083 0.000 2.064 215 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 215 L C 2.679 179.322 176.870 -0.379 0.000 1.077 215 L CA 1.781 56.489 54.840 -0.220 0.000 0.766 215 L CB -1.535 40.546 42.059 0.036 0.000 0.890 215 L HN 0.202 nan 8.230 nan 0.000 0.435 216 G N -0.802 107.876 108.800 -0.203 0.000 2.513 216 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 216 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 216 G C 1.473 176.276 174.900 -0.163 0.000 1.160 216 G CA 1.884 46.908 45.100 -0.127 0.000 0.767 216 G HN 0.579 nan 8.290 nan 0.000 0.571 217 R N -3.559 116.771 120.500 -0.284 0.000 1.639 217 R HA -0.066 4.274 4.340 -0.000 0.000 0.294 217 R C 0.077 176.349 176.300 -0.047 0.000 0.268 217 R CA 0.363 56.418 56.100 -0.074 0.000 1.597 217 R CB -0.810 29.525 30.300 0.058 0.000 1.644 217 R HN 0.208 nan 8.270 nan 0.000 0.230 218 R N 2.257 122.626 120.500 -0.218 0.000 2.340 218 R HA 0.360 4.700 4.340 -0.000 0.000 0.300 218 R C -1.976 173.810 176.300 -0.856 0.000 1.069 218 R CA -1.616 54.253 56.100 -0.385 0.000 0.984 218 R CB 1.085 31.237 30.300 -0.246 0.000 1.003 218 R HN 0.316 nan 8.270 nan 0.000 0.459 219 P HA 0.086 nan 4.420 nan 0.000 0.204 219 P C -0.181 176.255 177.300 -1.440 0.000 1.180 219 P CA 0.827 62.704 63.100 -2.038 0.000 0.897 219 P CB 0.829 31.265 31.700 -2.106 0.000 0.737 220 H N -2.383 116.519 119.070 -0.279 0.000 2.984 220 H HA 0.660 5.216 4.556 -0.000 0.000 0.277 220 H C -0.956 174.322 175.328 -0.083 0.000 1.502 220 H CA -0.840 55.113 56.048 -0.158 0.000 1.195 220 H CB 1.444 31.123 29.762 -0.139 0.000 1.866 220 H HN -0.144 nan 8.280 nan 0.000 0.594 221 V N 0.554 120.495 119.914 0.044 0.000 2.950 221 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 221 V C -0.772 175.254 176.094 -0.114 0.000 1.297 221 V CA -0.854 61.366 62.300 -0.133 0.000 0.962 221 V CB 2.578 34.441 31.823 0.067 0.000 1.081 221 V HN 0.702 nan 8.190 nan 0.000 0.432 222 R N 1.959 122.347 120.500 -0.187 0.000 2.985 222 R HA 0.468 4.808 4.340 -0.000 0.000 0.259 222 R C 0.214 176.390 176.300 -0.206 0.000 1.815 222 R CA -0.354 55.651 56.100 -0.157 0.000 1.278 222 R CB 1.905 32.114 30.300 -0.151 0.000 1.403 222 R HN 1.000 nan 8.270 nan 0.000 0.534 223 G N 0.537 109.242 108.800 -0.157 0.000 2.594 223 G HA2 0.320 4.280 3.960 -0.000 0.000 0.243 223 G HA3 0.320 4.280 3.960 -0.000 0.000 0.243 223 G C 0.981 175.542 174.900 -0.565 0.000 1.229 223 G CA 0.258 45.221 45.100 -0.229 0.000 0.843 223 G HN 0.761 nan 8.290 nan 0.000 0.578 224 A N -0.206 121.919 122.820 -1.158 0.000 2.693 224 A HA -0.031 4.289 4.320 -0.000 0.000 0.313 224 A C 1.654 178.926 177.584 -0.520 0.000 1.522 224 A CA 1.437 52.961 52.037 -0.855 0.000 0.965 224 A CB -1.629 16.975 19.000 -0.659 0.000 0.939 224 A HN 2.536 nan 8.150 nan 0.000 0.484 225 A N -0.379 121.974 122.820 -0.778 0.000 2.888 225 A HA 0.315 4.635 4.320 -0.000 0.000 0.290 225 A C 1.353 178.647 177.584 -0.483 0.000 1.736 225 A CA 1.107 52.697 52.037 -0.745 0.000 1.244 225 A CB -0.709 17.621 19.000 -1.116 0.000 0.973 225 A HN 1.345 nan 8.150 nan 0.000 0.595 226 M N 0.882 120.339 119.600 -0.239 0.000 7.319 226 M HA -0.282 4.198 4.480 -0.000 0.000 0.134 226 M C 0.686 176.968 176.300 -0.031 0.000 0.480 226 M CA 1.899 57.139 55.300 -0.101 0.000 1.311 226 M CB -1.388 31.173 32.600 -0.065 0.000 0.421 226 M HN 0.896 nan 8.290 nan 0.000 0.417 227 N N 2.826 121.542 118.700 0.026 0.000 3.098 227 N HA -0.135 4.605 4.740 -0.000 0.000 0.299 227 N C -1.973 173.658 175.510 0.202 0.000 1.141 227 N CA 0.668 53.770 53.050 0.087 0.000 0.882 227 N CB -0.855 37.679 38.487 0.079 0.000 0.944 227 N HN 0.437 nan 8.380 nan 0.000 0.626 228 P HA -0.049 nan 4.420 nan 0.000 0.279 228 P C 1.364 178.736 177.300 0.121 0.000 1.451 228 P CA -0.022 63.196 63.100 0.197 0.000 0.783 228 P CB 0.027 31.805 31.700 0.129 0.000 1.490 229 V N 0.188 120.156 119.914 0.090 0.000 2.363 229 V HA -0.260 3.860 4.120 -0.000 0.000 0.254 229 V C 1.217 177.313 176.094 0.004 0.000 1.074 229 V CA 2.782 65.100 62.300 0.030 0.000 1.069 229 V CB -0.291 31.539 31.823 0.011 0.000 0.659 229 V HN 0.219 nan 8.190 nan 0.000 0.455 230 D N -2.864 117.525 120.400 -0.018 0.000 3.000 230 D HA 0.098 4.738 4.640 -0.000 0.000 0.190 230 D C 0.345 176.674 176.300 0.048 0.000 1.503 230 D CA -0.120 53.850 54.000 -0.050 0.000 1.496 230 D CB -0.579 40.119 40.800 -0.169 0.000 1.163 230 D HN 0.465 nan 8.370 nan 0.000 0.231 231 H N 3.345 122.460 119.070 0.075 0.000 1.448 231 H HA -0.110 4.446 4.556 -0.000 0.000 0.327 231 H C -1.573 173.925 175.328 0.283 0.000 0.748 231 H CA 0.405 56.561 56.048 0.179 0.000 1.109 231 H CB -1.239 28.593 29.762 0.116 0.000 1.437 231 H HN 0.170 nan 8.280 nan 0.000 0.238 232 P HA -0.343 nan 4.420 nan 0.000 0.228 232 P C 0.642 177.977 177.300 0.058 0.000 0.798 232 P CA 2.613 65.689 63.100 -0.040 0.000 1.070 232 P CB -0.186 31.311 31.700 -0.338 0.000 0.714 233 H N -1.288 117.783 119.070 0.001 0.000 2.889 233 H HA 0.327 4.883 4.556 -0.000 0.000 0.383 233 H C 1.372 176.716 175.328 0.026 0.000 1.433 233 H CA -0.138 55.909 56.048 -0.001 0.000 1.461 233 H CB -1.205 28.584 29.762 0.045 0.000 1.475 233 H HN 0.302 nan 8.280 nan 0.000 0.611 234 G N -1.830 107.075 108.800 0.176 0.000 2.651 234 G HA2 0.485 4.445 3.960 -0.000 0.000 0.260 234 G HA3 0.485 4.445 3.960 -0.000 0.000 0.260 234 G C 0.270 175.195 174.900 0.043 0.000 1.216 234 G CA 0.067 45.220 45.100 0.088 0.000 0.913 234 G HN 0.894 nan 8.290 nan 0.000 0.535 235 G N -2.738 106.078 108.800 0.026 0.000 2.435 235 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 235 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 235 G C 0.493 175.397 174.900 0.007 0.000 1.240 235 G CA 0.575 45.675 45.100 -0.001 0.000 0.872 235 G HN 2.081 nan 8.290 nan 0.000 0.480 236 G N -0.758 108.043 108.800 0.001 0.000 2.273 236 G HA2 0.180 4.140 3.960 -0.000 0.000 0.280 236 G HA3 0.180 4.140 3.960 -0.000 0.000 0.280 236 G C 0.077 174.978 174.900 0.001 0.000 1.047 236 G CA 1.598 46.701 45.100 0.005 0.000 0.869 236 G HN 1.034 nan 8.290 nan 0.000 0.502 237 E N -2.903 117.293 120.200 -0.006 0.000 2.383 237 E HA 0.382 4.732 4.350 -0.000 0.000 0.274 237 E C 1.132 177.725 176.600 -0.011 0.000 1.205 237 E CA 0.067 56.464 56.400 -0.005 0.000 0.912 237 E CB -0.204 29.498 29.700 0.002 0.000 1.345 237 E HN 0.602 nan 8.360 nan 0.000 0.413 238 G N 0.606 109.401 108.800 -0.008 0.000 2.587 238 G HA2 0.016 3.976 3.960 -0.000 0.000 0.197 238 G HA3 0.016 3.976 3.960 -0.000 0.000 0.197 238 G C -0.625 174.270 174.900 -0.008 0.000 1.540 238 G CA 0.650 45.744 45.100 -0.011 0.000 0.910 238 G HN 0.427 nan 8.290 nan 0.000 0.437 239 R N 0.046 120.546 120.500 0.001 0.000 3.786 239 R HA 0.026 4.366 4.340 -0.000 0.000 0.085 239 R C 0.126 176.437 176.300 0.018 0.000 0.667 239 R CA 0.517 56.623 56.100 0.011 0.000 0.690 239 R CB -1.140 29.169 30.300 0.015 0.000 1.271 239 R HN 0.701 nan 8.270 nan 0.000 0.180 240 A N 5.306 128.144 122.820 0.031 0.000 2.354 240 A HA 0.480 4.800 4.320 -0.000 0.000 0.281 240 A C -1.262 176.370 177.584 0.081 0.000 1.174 240 A CA -1.231 50.839 52.037 0.054 0.000 0.828 240 A CB -0.035 19.003 19.000 0.064 0.000 1.099 240 A HN 0.617 nan 8.150 nan 0.000 0.516 241 P HA -0.022 nan 4.420 nan 0.000 0.279 241 P C 0.847 178.216 177.300 0.115 0.000 1.343 241 P CA 0.490 63.653 63.100 0.105 0.000 0.940 241 P CB 0.256 32.037 31.700 0.135 0.000 1.231 242 R N -2.719 117.837 120.500 0.093 0.000 3.749 242 R HA 0.248 4.588 4.340 -0.000 0.000 0.142 242 R C 2.270 178.611 176.300 0.069 0.000 0.750 242 R CA 0.280 56.434 56.100 0.090 0.000 1.004 242 R CB -1.310 29.024 30.300 0.057 0.000 1.509 242 R HN 0.394 nan 8.270 nan 0.000 0.494 243 G N 1.914 110.718 108.800 0.007 0.000 2.917 243 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.249 243 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.249 243 G C 0.621 175.477 174.900 -0.074 0.000 1.101 243 G CA 1.983 47.052 45.100 -0.051 0.000 0.732 243 G HN 0.373 nan 8.290 nan 0.000 0.650 244 R N -2.005 118.399 120.500 -0.161 0.000 3.041 244 R HA -0.077 4.263 4.340 -0.000 0.000 0.310 244 R C -3.031 172.291 176.300 -1.631 0.000 1.070 244 R CA 0.607 56.520 56.100 -0.312 0.000 0.741 244 R CB -2.158 28.214 30.300 0.121 0.000 1.592 244 R HN 0.468 nan 8.270 nan 0.000 0.426 245 P HA 0.638 nan 4.420 nan 0.000 0.298 245 P C -2.790 173.486 177.300 -1.706 0.000 1.341 245 P CA -1.925 60.283 63.100 -1.486 0.000 1.032 245 P CB 2.362 33.679 31.700 -0.638 0.000 1.386 246 P HA 0.426 nan 4.420 nan 0.000 0.294 246 P C -0.902 176.349 177.300 -0.081 0.000 1.323 246 P CA -0.920 62.091 63.100 -0.148 0.000 1.015 246 P CB 0.995 33.087 31.700 0.653 0.000 1.392 247 A N 1.262 124.056 122.820 -0.044 0.000 2.677 247 A HA 0.249 4.569 4.320 -0.000 0.000 0.238 247 A C 0.483 178.001 177.584 -0.111 0.000 1.157 247 A CA 1.202 53.243 52.037 0.006 0.000 0.879 247 A CB -1.553 17.544 19.000 0.162 0.000 1.054 247 A HN 1.046 nan 8.150 nan 0.000 0.521 248 S N -0.144 115.509 115.700 -0.079 0.000 4.344 248 S HA -0.054 4.416 4.470 -0.000 0.000 0.220 248 S C -1.536 173.037 174.600 -0.044 0.000 0.655 248 S CA 0.267 58.401 58.200 -0.111 0.000 1.293 248 S CB -1.532 61.541 63.200 -0.212 0.000 2.077 248 S HN 1.022 nan 8.310 nan 0.000 0.348 249 P HA -0.178 nan 4.420 nan 0.000 0.016 249 P C 0.062 177.591 177.300 0.382 0.000 0.572 249 P CA 1.309 64.502 63.100 0.155 0.000 1.031 249 P CB -0.928 30.839 31.700 0.112 0.000 1.899 250 W N -0.085 121.158 121.300 -0.095 0.000 2.086 250 W HA 0.328 4.988 4.660 -0.000 0.000 0.355 250 W C 1.029 177.484 176.519 -0.106 0.000 1.313 250 W CA -0.528 56.768 57.345 -0.081 0.000 1.358 250 W CB 1.146 30.579 29.460 -0.044 0.000 1.166 250 W HN 0.049 nan 8.180 nan 0.000 0.630 251 G N 1.138 109.592 108.800 -0.577 0.000 2.371 251 G HA2 0.154 4.114 3.960 -0.000 0.000 0.326 251 G HA3 0.154 4.114 3.960 -0.000 0.000 0.326 251 G C -0.212 174.569 174.900 -0.198 0.000 1.127 251 G CA -0.597 44.254 45.100 -0.415 0.000 0.885 251 G HN 0.877 nan 8.290 nan 0.000 0.477 252 W N 0.891 122.111 121.300 -0.134 0.000 1.579 252 W HA -0.097 4.563 4.660 -0.000 0.000 0.279 252 W C 1.464 177.980 176.519 -0.005 0.000 0.896 252 W CA 1.486 58.814 57.345 -0.029 0.000 0.930 252 W CB 0.297 29.750 29.460 -0.012 0.000 1.041 252 W HN 0.546 nan 8.180 nan 0.000 0.529 253 Q N -0.688 119.323 119.800 0.351 0.000 2.925 253 Q HA 0.218 4.558 4.340 -0.000 0.000 0.276 253 Q C -0.851 175.160 176.000 0.019 0.000 0.711 253 Q CA -0.016 55.847 55.803 0.100 0.000 1.021 253 Q CB 0.311 29.022 28.738 -0.044 0.000 1.494 253 Q HN 0.143 nan 8.270 nan 0.000 0.367 254 T N -1.901 112.675 114.554 0.037 0.000 4.481 254 T HA 0.505 4.855 4.350 -0.000 0.000 0.211 254 T C -0.539 174.161 174.700 -0.000 0.000 0.923 254 T CA -0.676 61.430 62.100 0.009 0.000 1.441 254 T CB -0.095 68.778 68.868 0.010 0.000 0.771 254 T HN 0.267 nan 8.240 nan 0.000 0.586 255 K N 0.095 120.481 120.400 -0.023 0.000 2.533 255 K HA 0.760 5.080 4.320 -0.000 0.000 0.272 255 K C 0.614 177.184 176.600 -0.051 0.000 0.985 255 K CA -1.039 55.221 56.287 -0.045 0.000 0.876 255 K CB 1.673 34.126 32.500 -0.078 0.000 1.452 255 K HN 0.245 nan 8.250 nan 0.000 0.439 256 G N 0.076 108.845 108.800 -0.051 0.000 2.525 256 G HA2 0.375 4.335 3.960 -0.000 0.000 0.276 256 G HA3 0.375 4.335 3.960 -0.000 0.000 0.276 256 G C 0.245 175.112 174.900 -0.054 0.000 1.388 256 G CA -0.139 44.934 45.100 -0.044 0.000 1.050 256 G HN 0.487 nan 8.290 nan 0.000 0.520 257 L N -1.758 119.441 121.223 -0.040 0.000 2.459 257 L HA 0.104 4.444 4.340 -0.000 0.000 0.276 257 L C 1.387 178.242 176.870 -0.025 0.000 1.104 257 L CA -0.293 54.527 54.840 -0.034 0.000 1.393 257 L CB -0.193 41.855 42.059 -0.018 0.000 2.603 257 L HN 0.566 nan 8.230 nan 0.000 0.550 258 K N 1.984 122.368 120.400 -0.026 0.000 2.293 258 K HA 0.275 4.595 4.320 -0.000 0.000 0.248 258 K C -0.089 176.498 176.600 -0.023 0.000 1.094 258 K CA 1.050 57.321 56.287 -0.026 0.000 0.824 258 K CB 0.245 32.724 32.500 -0.034 0.000 1.106 258 K HN 0.190 nan 8.250 nan 0.000 0.514 259 T N -1.533 113.009 114.554 -0.021 0.000 2.644 259 T HA 0.216 4.566 4.350 -0.000 0.000 0.266 259 T C 1.318 176.012 174.700 -0.010 0.000 1.726 259 T CA -0.470 61.622 62.100 -0.014 0.000 0.981 259 T CB 0.119 68.980 68.868 -0.012 0.000 2.082 259 T HN 0.451 nan 8.240 nan 0.000 0.412 260 R N 1.089 121.586 120.500 -0.005 0.000 2.080 260 R HA 0.047 4.387 4.340 -0.000 0.000 0.236 260 R C 0.069 176.366 176.300 -0.004 0.000 1.137 260 R CA 1.336 57.436 56.100 -0.000 0.000 0.943 260 R CB -0.458 29.844 30.300 0.002 0.000 0.846 260 R HN 0.482 nan 8.270 nan 0.000 0.431 261 K N 0.914 121.309 120.400 -0.008 0.000 4.462 261 K HA -0.269 4.051 4.320 -0.000 0.000 0.278 261 K C 0.531 177.124 176.600 -0.012 0.000 0.789 261 K CA 0.392 56.672 56.287 -0.013 0.000 0.765 261 K CB -0.592 31.894 32.500 -0.023 0.000 1.839 261 K HN 0.315 nan 8.250 nan 0.000 0.418 262 R N 0.547 121.046 120.500 -0.002 0.000 2.246 262 R HA -0.308 4.032 4.340 -0.000 0.000 0.266 262 R C 1.875 178.172 176.300 -0.004 0.000 1.163 262 R CA 2.019 58.122 56.100 0.006 0.000 0.992 262 R CB -0.286 30.022 30.300 0.013 0.000 0.895 262 R HN 0.411 nan 8.270 nan 0.000 0.465 263 R N 1.355 121.846 120.500 -0.015 0.000 2.264 263 R HA -0.201 4.139 4.340 -0.000 0.000 0.223 263 R C 1.808 178.069 176.300 -0.065 0.000 1.090 263 R CA 1.586 57.665 56.100 -0.035 0.000 0.857 263 R CB -0.929 29.346 30.300 -0.041 0.000 0.835 263 R HN 0.260 nan 8.270 nan 0.000 0.428 264 K N 0.139 120.489 120.400 -0.083 0.000 2.050 264 K HA -0.211 4.109 4.320 -0.000 0.000 0.233 264 K C -0.035 176.455 176.600 -0.183 0.000 0.929 264 K CA 2.091 58.293 56.287 -0.141 0.000 1.037 264 K CB -2.107 30.328 32.500 -0.108 0.000 0.663 264 K HN 0.296 nan 8.250 nan 0.000 0.589 265 P HA -0.208 nan 4.420 nan 0.000 0.218 265 P C 1.553 178.918 177.300 0.109 0.000 1.152 265 P CA 2.160 65.317 63.100 0.096 0.000 0.857 265 P CB -0.189 31.614 31.700 0.172 0.000 0.787 266 S N -1.228 114.485 115.700 0.022 0.000 2.434 266 S HA -0.152 4.318 4.470 -0.000 0.000 0.243 266 S C 1.115 175.683 174.600 -0.053 0.000 1.045 266 S CA 1.646 59.852 58.200 0.010 0.000 1.019 266 S CB -0.447 62.745 63.200 -0.013 0.000 0.811 266 S HN 0.505 nan 8.310 nan 0.000 0.485 267 S N -1.395 114.230 115.700 -0.126 0.000 2.714 267 S HA 0.491 4.961 4.470 -0.000 0.000 0.280 267 S C -1.071 173.318 174.600 -0.352 0.000 1.200 267 S CA -0.044 58.047 58.200 -0.183 0.000 0.900 267 S CB 0.799 63.794 63.200 -0.341 0.000 1.235 267 S HN 0.665 nan 8.310 nan 0.000 0.512 268 R N -0.045 120.294 120.500 -0.268 0.000 2.668 268 R HA -0.157 4.183 4.340 -0.000 0.000 0.172 268 R C -1.850 173.888 176.300 -0.937 0.000 1.333 268 R CA 1.331 57.218 56.100 -0.355 0.000 1.162 268 R CB -1.019 29.083 30.300 -0.330 0.000 3.021 268 R HN 0.475 nan 8.270 nan 0.000 0.218 269 F N 3.420 123.342 119.950 -0.046 0.000 2.713 269 F HA 0.555 5.082 4.527 -0.000 0.000 0.311 269 F C 1.079 176.863 175.800 -0.026 0.000 1.141 269 F CA -0.173 57.808 58.000 -0.033 0.000 0.939 269 F CB 1.264 40.247 39.000 -0.030 0.000 1.325 269 F HN 0.451 nan 8.300 nan 0.000 0.453 270 I N -0.007 120.639 120.570 0.127 0.000 3.673 270 I HA -0.154 4.016 4.170 -0.000 0.000 0.315 270 I C -0.741 175.399 176.117 0.038 0.000 0.485 270 I CA -0.035 61.303 61.300 0.065 0.000 1.132 270 I CB -0.514 37.501 38.000 0.024 0.000 3.807 270 I HN 0.602 nan 8.210 nan 0.000 1.075 271 I N 0.912 121.488 120.570 0.010 0.000 9.182 271 I HA -0.254 3.916 4.170 -0.000 0.000 0.126 271 I C 0.606 176.713 176.117 -0.016 0.000 1.859 271 I CA 0.710 62.006 61.300 -0.007 0.000 2.053 271 I CB -0.452 37.564 38.000 0.027 0.000 3.954 271 I HN 0.348 nan 8.210 nan 0.000 0.174 272 A N 4.599 127.405 122.820 -0.023 0.000 2.899 272 A HA 0.551 4.871 4.320 -0.000 0.000 0.287 272 A C 0.195 177.771 177.584 -0.013 0.000 1.715 272 A CA 0.383 52.407 52.037 -0.021 0.000 1.393 272 A CB -0.838 18.147 19.000 -0.025 0.000 1.070 272 A HN 0.647 nan 8.150 nan 0.000 0.587 273 R N 0.027 120.521 120.500 -0.010 0.000 2.741 273 R HA 0.702 5.042 4.340 -0.000 0.000 0.276 273 R C -0.548 175.748 176.300 -0.007 0.000 1.028 273 R CA -0.873 55.222 56.100 -0.008 0.000 0.865 273 R CB 0.434 30.730 30.300 -0.007 0.000 1.268 273 R HN 0.598 nan 8.270 nan 0.000 0.475 274 R N -0.367 120.129 120.500 -0.008 0.000 2.962 274 R HA 0.747 5.087 4.340 -0.000 0.000 0.256 274 R C -1.046 175.249 176.300 -0.008 0.000 1.199 274 R CA -1.256 54.840 56.100 -0.007 0.000 1.012 274 R CB 1.345 31.639 30.300 -0.009 0.000 1.289 274 R HN 0.627 nan 8.270 nan 0.000 0.462 275 K N 0.780 121.175 120.400 -0.009 0.000 3.302 275 K HA 0.120 4.440 4.320 -0.000 0.000 0.186 275 K C -0.983 175.611 176.600 -0.011 0.000 1.232 275 K CA -0.302 55.979 56.287 -0.010 0.000 0.756 275 K CB 0.731 33.226 32.500 -0.007 0.000 1.076 275 K HN 0.525 nan 8.250 nan 0.000 0.544 276 K N 0.000 120.392 120.400 -0.013 0.000 2.780 276 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 276 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 276 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543