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 1o7t_1_C DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEVDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.284 176.300 -0.026 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 2 I N -1.892 118.640 120.570 -0.064 0.000 2.969 2 I HA 0.724 4.894 4.170 -0.000 0.000 0.307 2 I C -0.765 175.296 176.117 -0.094 0.000 1.149 2 I CA -0.424 60.828 61.300 -0.081 0.000 1.008 2 I CB 1.638 39.564 38.000 -0.123 0.000 1.232 2 I HN 0.200 nan 8.210 nan 0.000 0.435 3 T N 3.933 118.467 114.554 -0.033 0.000 2.829 3 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 3 T C -0.272 174.470 174.700 0.070 0.000 0.990 3 T CA -0.370 61.749 62.100 0.031 0.000 1.028 3 T CB 1.689 70.626 68.868 0.115 0.000 0.951 3 T HN 0.472 nan 8.240 nan 0.000 0.460 4 V N 3.852 123.832 119.914 0.109 0.000 2.443 4 V HA 0.280 4.400 4.120 -0.000 0.000 0.293 4 V C -1.083 175.227 176.094 0.360 0.000 1.021 4 V CA -1.039 61.378 62.300 0.195 0.000 0.848 4 V CB 1.050 32.927 31.823 0.090 0.000 0.998 4 V HN 0.764 nan 8.190 nan 0.000 0.424 5 Y N 3.519 123.931 120.300 0.187 0.000 2.624 5 Y HA 0.237 4.788 4.550 0.001 0.000 0.354 5 Y C 0.808 176.873 175.900 0.276 0.000 1.051 5 Y CA -0.619 57.622 58.100 0.236 0.000 1.377 5 Y CB -0.003 38.636 38.460 0.299 0.000 1.168 5 Y HN 0.686 nan 8.280 nan 0.000 0.525 6 N N 1.523 120.386 118.700 0.272 0.000 2.458 6 N HA 0.264 5.004 4.740 -0.000 0.000 0.270 6 N C 0.850 176.426 175.510 0.110 0.000 1.102 6 N CA 0.349 53.521 53.050 0.203 0.000 0.967 6 N CB 1.098 39.682 38.487 0.161 0.000 1.078 6 N HN 0.746 nan 8.380 nan 0.000 0.471 7 G N 2.283 111.076 108.800 -0.011 0.000 2.759 7 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.208 7 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.208 7 G C 0.292 175.107 174.900 -0.142 0.000 1.076 7 G CA -0.048 45.014 45.100 -0.064 0.000 0.789 7 G HN 0.470 nan 8.290 nan 0.000 0.546 8 Q N 0.449 120.097 119.800 -0.253 0.000 2.312 8 Q HA 0.130 4.470 4.340 -0.000 0.000 0.236 8 Q C -0.386 175.578 176.000 -0.060 0.000 0.965 8 Q CA -0.634 55.006 55.803 -0.271 0.000 0.894 8 Q CB 0.912 29.286 28.738 -0.605 0.000 1.225 8 Q HN 0.433 nan 8.270 nan 0.000 0.478 9 H N 1.817 120.797 119.070 -0.151 0.000 3.209 9 H HA -0.159 4.397 4.556 0.000 0.000 0.297 9 H C 0.958 176.269 175.328 -0.029 0.000 0.936 9 H CA 0.933 56.920 56.048 -0.102 0.000 1.392 9 H CB 0.463 30.132 29.762 -0.155 0.000 1.349 9 H HN 0.520 nan 8.280 nan 0.000 0.568 10 K N 3.892 124.076 120.400 -0.361 0.000 2.059 10 K HA -0.260 4.060 4.320 -0.000 0.000 0.212 10 K C 1.810 178.250 176.600 -0.267 0.000 1.050 10 K CA 2.409 58.534 56.287 -0.271 0.000 0.927 10 K CB -0.116 32.248 32.500 -0.227 0.000 0.714 10 K HN 0.916 nan 8.250 nan 0.000 0.447 11 E N -1.030 118.883 120.200 -0.479 0.000 2.230 11 E HA -0.029 4.320 4.350 -0.000 0.000 0.192 11 E C 1.814 178.385 176.600 -0.049 0.000 0.987 11 E CA 0.800 57.079 56.400 -0.200 0.000 0.841 11 E CB -0.232 29.380 29.700 -0.147 0.000 0.783 11 E HN 0.299 nan 8.360 nan 0.000 0.481 12 A N 1.546 124.360 122.820 -0.011 0.000 2.066 12 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 12 A C 2.362 180.030 177.584 0.141 0.000 1.157 12 A CA 1.236 53.342 52.037 0.114 0.000 0.670 12 A CB -0.369 18.725 19.000 0.156 0.000 0.804 12 A HN 0.386 nan 8.150 nan 0.000 0.453 13 A N -1.072 121.823 122.820 0.125 0.000 1.935 13 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 13 A C 2.098 179.757 177.584 0.126 0.000 1.178 13 A CA 1.658 53.815 52.037 0.199 0.000 0.640 13 A CB -0.345 18.777 19.000 0.202 0.000 0.825 13 A HN 0.470 nan 8.150 nan 0.000 0.447 14 Q N -0.044 119.797 119.800 0.070 0.000 2.079 14 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 14 Q C 2.100 178.146 176.000 0.076 0.000 0.974 14 Q CA 1.952 57.788 55.803 0.056 0.000 0.840 14 Q CB -0.538 28.213 28.738 0.023 0.000 0.898 14 Q HN 0.553 nan 8.270 nan 0.000 0.430 15 A N -0.636 122.233 122.820 0.082 0.000 1.883 15 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 15 A C 2.275 179.937 177.584 0.130 0.000 1.186 15 A CA 1.697 53.791 52.037 0.096 0.000 0.624 15 A CB -0.966 18.091 19.000 0.096 0.000 0.822 15 A HN 0.273 nan 8.150 nan 0.000 0.444 16 V N -0.241 119.760 119.914 0.144 0.000 2.287 16 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 16 V C 3.062 179.288 176.094 0.220 0.000 1.053 16 V CA 2.105 64.506 62.300 0.169 0.000 1.027 16 V CB -1.171 30.713 31.823 0.102 0.000 0.646 16 V HN 0.639 nan 8.190 nan 0.000 0.447 17 A N -0.005 122.941 122.820 0.210 0.000 1.873 17 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 17 A C 1.928 179.626 177.584 0.189 0.000 1.186 17 A CA 2.020 54.209 52.037 0.252 0.000 0.616 17 A CB -0.744 18.330 19.000 0.124 0.000 0.823 17 A HN 0.548 nan 8.150 nan 0.000 0.442 18 D N 0.302 120.773 120.400 0.119 0.000 2.149 18 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 18 D C 2.093 178.438 176.300 0.075 0.000 0.990 18 D CA 1.557 55.601 54.000 0.073 0.000 0.839 18 D CB -0.333 40.502 40.800 0.058 0.000 0.948 18 D HN 0.450 nan 8.370 nan 0.000 0.460 19 A N -0.013 122.889 122.820 0.135 0.000 1.933 19 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 19 A C 2.004 179.633 177.584 0.075 0.000 1.175 19 A CA 0.849 52.994 52.037 0.179 0.000 0.628 19 A CB -0.880 18.309 19.000 0.314 0.000 0.814 19 A HN 0.277 nan 8.150 nan 0.000 0.444 20 F N 1.369 121.143 119.950 -0.292 0.000 2.146 20 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 20 F C 2.369 177.939 175.800 -0.383 0.000 1.096 20 F CA 2.160 59.663 58.000 -0.828 0.000 1.275 20 F CB -0.696 37.997 39.000 -0.511 0.000 1.008 20 F HN 0.189 nan 8.300 nan 0.000 0.480 21 T N 0.921 115.324 114.554 -0.252 0.000 2.821 21 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 21 T C 2.062 176.628 174.700 -0.222 0.000 1.046 21 T CA 1.407 63.344 62.100 -0.272 0.000 1.139 21 T CB -0.218 68.588 68.868 -0.104 0.000 0.871 21 T HN 0.257 nan 8.240 nan 0.000 0.454 22 R N 1.145 121.568 120.500 -0.128 0.000 2.081 22 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 22 R C 2.532 178.781 176.300 -0.086 0.000 1.131 22 R CA 1.441 57.497 56.100 -0.073 0.000 0.960 22 R CB -0.345 29.948 30.300 -0.010 0.000 0.856 22 R HN 0.330 nan 8.270 nan 0.000 0.436 23 A N 0.098 122.857 122.820 -0.101 0.000 2.251 23 A HA -0.019 4.301 4.320 -0.000 0.000 0.209 23 A C 1.736 179.230 177.584 -0.151 0.000 1.187 23 A CA 1.195 53.196 52.037 -0.060 0.000 0.823 23 A CB -0.014 19.043 19.000 0.095 0.000 0.846 23 A HN 0.487 nan 8.150 nan 0.000 0.486 24 T N -7.030 107.333 114.554 -0.319 0.000 3.057 24 T HA 0.424 4.774 4.350 -0.000 0.000 0.254 24 T C 1.494 176.025 174.700 -0.283 0.000 0.965 24 T CA 1.167 63.050 62.100 -0.362 0.000 0.978 24 T CB 0.142 68.571 68.868 -0.733 0.000 1.169 24 T HN 1.577 nan 8.240 nan 0.000 0.489 25 G N 1.821 110.446 108.800 -0.291 0.000 2.195 25 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.246 25 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.246 25 G C 0.046 174.833 174.900 -0.189 0.000 0.984 25 G CA 0.015 45.003 45.100 -0.188 0.000 0.633 25 G HN 0.711 nan 8.290 nan 0.000 0.525 26 I N 1.666 122.061 120.570 -0.292 0.000 2.496 26 I HA 0.238 4.408 4.170 -0.000 0.000 0.285 26 I C 0.923 176.969 176.117 -0.120 0.000 1.080 26 I CA -0.080 61.108 61.300 -0.187 0.000 1.404 26 I CB 0.753 38.656 38.000 -0.161 0.000 1.403 26 I HN 0.030 nan 8.210 nan 0.000 0.539 27 K N 4.870 125.234 120.400 -0.060 0.000 2.090 27 K HA 0.687 5.007 4.320 -0.000 0.000 0.250 27 K C -0.943 175.626 176.600 -0.052 0.000 1.004 27 K CA -0.689 55.569 56.287 -0.048 0.000 0.919 27 K CB 1.657 34.132 32.500 -0.042 0.000 1.045 27 K HN 0.292 nan 8.250 nan 0.000 0.471 28 V N 1.367 121.240 119.914 -0.069 0.000 2.808 28 V HA 0.280 4.400 4.120 -0.000 0.000 0.308 28 V C -0.948 175.097 176.094 -0.083 0.000 1.099 28 V CA -0.943 61.279 62.300 -0.130 0.000 0.920 28 V CB 1.928 33.617 31.823 -0.223 0.000 1.014 28 V HN 0.684 nan 8.190 nan 0.000 0.425 29 K N 4.657 125.012 120.400 -0.075 0.000 2.394 29 K HA 0.688 5.008 4.320 -0.000 0.000 0.260 29 K C -1.339 175.252 176.600 -0.014 0.000 0.967 29 K CA -0.576 55.691 56.287 -0.032 0.000 0.855 29 K CB 1.286 33.778 32.500 -0.014 0.000 1.101 29 K HN 0.634 nan 8.250 nan 0.000 0.433 30 L N 3.111 124.331 121.223 -0.005 0.000 2.379 30 L HA 0.323 4.663 4.340 -0.000 0.000 0.269 30 L C 0.520 177.389 176.870 -0.002 0.000 1.084 30 L CA -0.657 54.195 54.840 0.019 0.000 0.802 30 L CB 1.064 43.139 42.059 0.027 0.000 1.175 30 L HN 0.681 nan 8.230 nan 0.000 0.448 31 N N 1.115 119.807 118.700 -0.013 0.000 2.765 31 N HA 0.105 4.845 4.740 -0.000 0.000 0.277 31 N C -1.006 174.451 175.510 -0.089 0.000 1.750 31 N CA -0.183 52.793 53.050 -0.123 0.000 0.827 31 N CB 0.857 39.130 38.487 -0.357 0.000 1.200 31 N HN 0.514 nan 8.380 nan 0.000 0.494 32 S N 0.945 116.625 115.700 -0.033 0.000 2.544 32 S HA 0.493 4.963 4.470 -0.000 0.000 0.290 32 S C 0.287 174.875 174.600 -0.019 0.000 1.276 32 S CA 0.045 58.241 58.200 -0.007 0.000 1.075 32 S CB 0.878 64.073 63.200 -0.009 0.000 0.849 32 S HN 0.734 nan 8.310 nan 0.000 0.494 33 A N 3.640 126.466 122.820 0.010 0.000 2.457 33 A HA 0.600 4.920 4.320 -0.000 0.000 0.305 33 A C -1.549 176.064 177.584 0.048 0.000 1.110 33 A CA -1.018 51.029 52.037 0.016 0.000 0.616 33 A CB 0.658 19.655 19.000 -0.005 0.000 1.371 33 A HN 0.484 nan 8.150 nan 0.000 0.525 34 K N 0.463 120.895 120.400 0.054 0.000 2.270 34 K HA 0.345 4.665 4.320 -0.000 0.000 0.276 34 K C 1.441 178.113 176.600 0.120 0.000 1.023 34 K CA 0.367 56.694 56.287 0.067 0.000 0.955 34 K CB 0.847 33.379 32.500 0.055 0.000 0.975 34 K HN 0.940 nan 8.250 nan 0.000 0.471 35 G N 2.107 110.982 108.800 0.125 0.000 2.446 35 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 35 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 35 G C 1.101 176.146 174.900 0.242 0.000 1.168 35 G CA 0.512 45.757 45.100 0.242 0.000 0.771 35 G HN 0.640 nan 8.290 nan 0.000 0.551 36 D N 0.177 120.654 120.400 0.128 0.000 2.178 36 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 36 D C 2.667 179.002 176.300 0.057 0.000 0.980 36 D CA 0.805 54.854 54.000 0.081 0.000 0.842 36 D CB 0.065 40.899 40.800 0.056 0.000 0.948 36 D HN 0.448 nan 8.370 nan 0.000 0.472 37 Q N -0.252 119.589 119.800 0.067 0.000 2.096 37 Q HA 0.008 4.348 4.340 -0.000 0.000 0.197 37 Q C 2.529 178.559 176.000 0.049 0.000 0.964 37 Q CA 0.541 56.373 55.803 0.048 0.000 0.838 37 Q CB 0.096 28.860 28.738 0.044 0.000 0.906 37 Q HN 0.285 nan 8.270 nan 0.000 0.444 38 L N 0.315 121.594 121.223 0.093 0.000 2.141 38 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 38 L C 2.454 179.282 176.870 -0.069 0.000 1.094 38 L CA 0.747 55.659 54.840 0.121 0.000 0.763 38 L CB -0.537 41.716 42.059 0.324 0.000 0.908 38 L HN 0.215 nan 8.230 nan 0.000 0.437 39 A N 0.393 123.110 122.820 -0.171 0.000 1.898 39 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 39 A C 2.360 179.865 177.584 -0.132 0.000 1.181 39 A CA 1.667 53.535 52.037 -0.282 0.000 0.620 39 A CB -1.065 17.828 19.000 -0.179 0.000 0.819 39 A HN 0.420 nan 8.150 nan 0.000 0.442 40 G N -1.436 107.332 108.800 -0.053 0.000 2.572 40 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 40 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 40 G C 1.512 176.406 174.900 -0.010 0.000 1.133 40 G CA 0.871 45.956 45.100 -0.025 0.000 0.791 40 G HN 0.597 nan 8.290 nan 0.000 0.538 41 Q N -0.418 119.387 119.800 0.009 0.000 2.250 41 Q HA 0.176 4.516 4.340 -0.000 0.000 0.200 41 Q C 2.319 178.351 176.000 0.054 0.000 0.941 41 Q CA 0.231 56.065 55.803 0.051 0.000 0.872 41 Q CB -0.039 28.758 28.738 0.097 0.000 0.965 41 Q HN 0.503 nan 8.270 nan 0.000 0.480 42 I N 0.470 121.037 120.570 -0.005 0.000 2.439 42 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 42 I C 1.984 178.057 176.117 -0.074 0.000 1.139 42 I CA 0.926 62.174 61.300 -0.087 0.000 1.438 42 I CB 0.002 37.861 38.000 -0.236 0.000 1.085 42 I HN 0.112 nan 8.210 nan 0.000 0.427 43 K N 0.609 120.972 120.400 -0.061 0.000 2.155 43 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 43 K C 1.848 178.434 176.600 -0.022 0.000 1.052 43 K CA 1.041 57.301 56.287 -0.043 0.000 0.948 43 K CB 0.015 32.492 32.500 -0.039 0.000 0.728 43 K HN 0.358 nan 8.250 nan 0.000 0.448 44 E N 0.824 121.018 120.200 -0.010 0.000 2.107 44 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 44 E C 1.705 178.306 176.600 0.002 0.000 0.982 44 E CA 0.940 57.340 56.400 0.001 0.000 0.809 44 E CB 0.128 29.834 29.700 0.010 0.000 0.756 44 E HN 0.352 nan 8.360 nan 0.000 0.459 45 E N 0.251 120.453 120.200 0.003 0.000 2.112 45 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 45 E C 1.416 178.009 176.600 -0.012 0.000 0.979 45 E CA 0.351 56.753 56.400 0.003 0.000 0.814 45 E CB -0.049 29.658 29.700 0.013 0.000 0.762 45 E HN 0.264 nan 8.360 nan 0.000 0.460 46 G N 1.507 110.292 108.800 -0.024 0.000 2.596 46 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.304 46 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.304 46 G C 1.050 175.932 174.900 -0.030 0.000 1.189 46 G CA 1.015 46.099 45.100 -0.026 0.000 0.986 46 G HN 0.460 nan 8.290 nan 0.000 0.548 47 S N 0.306 115.994 115.700 -0.020 0.000 2.650 47 S HA 0.262 4.732 4.470 -0.000 0.000 0.219 47 S C 1.488 176.079 174.600 -0.015 0.000 0.960 47 S CA 1.048 59.237 58.200 -0.018 0.000 0.925 47 S CB 0.188 63.382 63.200 -0.011 0.000 0.775 47 S HN 0.683 nan 8.310 nan 0.000 0.525 48 R N 1.868 122.360 120.500 -0.013 0.000 2.546 48 R HA 0.214 4.554 4.340 -0.000 0.000 0.320 48 R C 0.083 176.382 176.300 -0.002 0.000 1.021 48 R CA 0.105 56.202 56.100 -0.004 0.000 1.088 48 R CB 0.524 30.826 30.300 0.004 0.000 1.278 48 R HN 0.491 nan 8.270 nan 0.000 0.557 49 S N 0.529 116.214 115.700 -0.025 0.000 2.523 49 S HA 0.253 4.723 4.470 -0.000 0.000 0.275 49 S C -1.879 172.695 174.600 -0.043 0.000 1.281 49 S CA -1.171 57.005 58.200 -0.040 0.000 1.050 49 S CB 1.538 64.658 63.200 -0.133 0.000 0.937 49 S HN -0.139 nan 8.310 nan 0.000 0.492 50 P HA 0.185 nan 4.420 nan 0.000 0.229 50 P C 0.332 177.629 177.300 -0.005 0.000 1.160 50 P CA 0.517 63.639 63.100 0.037 0.000 0.777 50 P CB -0.140 31.627 31.700 0.112 0.000 0.814 51 A N 0.478 123.195 122.820 -0.172 0.000 2.565 51 A HA -0.023 4.297 4.320 -0.000 0.000 0.237 51 A C 0.552 178.051 177.584 -0.141 0.000 1.053 51 A CA 0.706 52.556 52.037 -0.312 0.000 0.755 51 A CB -0.249 18.114 19.000 -1.060 0.000 0.980 51 A HN 0.075 nan 8.150 nan 0.000 0.506 52 D N -0.011 120.359 120.400 -0.049 0.000 2.455 52 D HA 0.287 4.927 4.640 -0.000 0.000 0.228 52 D C -0.218 176.100 176.300 0.030 0.000 1.070 52 D CA 0.477 54.470 54.000 -0.012 0.000 0.881 52 D CB 0.610 41.407 40.800 -0.006 0.000 1.087 52 D HN 0.296 nan 8.370 nan 0.000 0.498 53 V N 0.452 120.406 119.914 0.067 0.000 3.007 53 V HA 0.446 4.566 4.120 -0.000 0.000 0.311 53 V C -1.770 174.482 176.094 0.264 0.000 1.120 53 V CA -1.059 61.338 62.300 0.162 0.000 0.980 53 V CB 2.920 34.872 31.823 0.215 0.000 1.033 53 V HN -0.040 nan 8.190 nan 0.000 0.429 54 F N 4.094 124.118 119.950 0.123 0.000 2.496 54 F HA 0.598 5.124 4.527 -0.001 0.000 0.341 54 F C -1.411 174.528 175.800 0.232 0.000 1.134 54 F CA -1.167 56.926 58.000 0.155 0.000 0.968 54 F CB 1.088 40.135 39.000 0.078 0.000 1.205 54 F HN 0.506 nan 8.300 nan 0.000 0.436 55 Y N 5.858 125.986 120.300 -0.287 0.000 2.385 55 Y HA 0.586 5.136 4.550 -0.001 0.000 0.341 55 Y C -0.475 175.063 175.900 -0.604 0.000 0.965 55 Y CA -0.993 56.908 58.100 -0.331 0.000 1.180 55 Y CB 0.866 39.288 38.460 -0.064 0.000 1.139 55 Y HN 0.624 nan 8.280 nan 0.000 0.502 56 S N 3.935 119.171 115.700 -0.774 0.000 2.599 56 S HA 0.388 4.858 4.470 -0.000 0.000 0.294 56 S C 0.083 174.389 174.600 -0.491 0.000 1.094 56 S CA -0.759 57.017 58.200 -0.706 0.000 0.931 56 S CB 1.774 64.493 63.200 -0.801 0.000 1.093 56 S HN 0.662 nan 8.310 nan 0.000 0.488 57 E N 0.660 120.657 120.200 -0.337 0.000 2.463 57 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 57 E C -0.109 176.404 176.600 -0.144 0.000 1.041 57 E CA -0.088 56.170 56.400 -0.238 0.000 0.879 57 E CB -0.271 29.317 29.700 -0.187 0.000 0.997 57 E HN 0.849 nan 8.360 nan 0.000 0.478 58 Q N -0.269 119.446 119.800 -0.142 0.000 2.289 58 Q HA 0.465 4.805 4.340 -0.000 0.000 0.270 58 Q C 0.243 176.160 176.000 -0.139 0.000 1.038 58 Q CA -0.591 55.158 55.803 -0.089 0.000 0.812 58 Q CB 1.469 30.186 28.738 -0.035 0.000 1.300 58 Q HN -0.084 nan 8.270 nan 0.000 0.427 59 I N 1.829 122.307 120.570 -0.154 0.000 2.439 59 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 59 I C -0.700 175.258 176.117 -0.266 0.000 1.139 59 I CA 0.095 61.205 61.300 -0.317 0.000 1.438 59 I CB -0.724 37.112 38.000 -0.273 0.000 1.085 59 I HN 0.618 nan 8.210 nan 0.000 0.427 60 P HA -0.168 nan 4.420 nan 0.000 0.218 60 P C 1.410 178.690 177.300 -0.033 0.000 1.148 60 P CA 1.679 64.746 63.100 -0.055 0.000 0.822 60 P CB 0.036 31.730 31.700 -0.010 0.000 0.784 61 A N -0.115 122.706 122.820 0.002 0.000 1.930 61 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 61 A C 2.388 180.020 177.584 0.080 0.000 1.175 61 A CA 1.086 53.172 52.037 0.080 0.000 0.627 61 A CB -1.470 17.674 19.000 0.240 0.000 0.815 61 A HN 0.122 nan 8.150 nan 0.000 0.443 62 L N -0.879 120.353 121.223 0.016 0.000 2.056 62 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 62 L C 3.069 179.877 176.870 -0.102 0.000 1.078 62 L CA 1.024 55.815 54.840 -0.082 0.000 0.749 62 L CB -0.470 41.274 42.059 -0.525 0.000 0.901 62 L HN 0.419 nan 8.230 nan 0.000 0.433 63 A N -0.765 121.976 122.820 -0.133 0.000 1.972 63 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 63 A C 2.327 179.955 177.584 0.074 0.000 1.169 63 A CA 2.122 54.208 52.037 0.082 0.000 0.635 63 A CB -0.800 18.254 19.000 0.090 0.000 0.810 63 A HN 0.366 nan 8.150 nan 0.000 0.446 64 T N 0.338 114.907 114.554 0.025 0.000 2.746 64 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 64 T C 1.694 176.400 174.700 0.011 0.000 1.039 64 T CA 1.607 63.716 62.100 0.015 0.000 1.142 64 T CB -0.306 68.559 68.868 -0.005 0.000 0.866 64 T HN 0.419 nan 8.240 nan 0.000 0.444 65 L N 0.339 121.565 121.223 0.005 0.000 2.209 65 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 65 L C 2.750 179.651 176.870 0.053 0.000 1.094 65 L CA 0.607 55.445 54.840 -0.004 0.000 0.790 65 L CB -0.435 41.592 42.059 -0.054 0.000 0.932 65 L HN 0.226 nan 8.230 nan 0.000 0.447 66 S N 0.243 116.013 115.700 0.117 0.000 2.423 66 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 66 S C 2.110 176.772 174.600 0.102 0.000 1.014 66 S CA 1.115 59.409 58.200 0.158 0.000 0.965 66 S CB 0.020 63.398 63.200 0.298 0.000 0.785 66 S HN 0.406 nan 8.310 nan 0.000 0.495 67 A N 0.866 123.737 122.820 0.085 0.000 1.930 67 A HA 0.379 4.699 4.320 -0.000 0.000 0.217 67 A C 2.156 179.763 177.584 0.038 0.000 1.175 67 A CA 1.389 53.462 52.037 0.059 0.000 0.627 67 A CB -0.921 18.110 19.000 0.052 0.000 0.815 67 A HN 0.754 nan 8.150 nan 0.000 0.443 68 A N -0.782 122.056 122.820 0.029 0.000 2.302 68 A HA 0.236 4.556 4.320 -0.000 0.000 0.219 68 A C 0.636 178.230 177.584 0.016 0.000 1.243 68 A CA 0.293 52.339 52.037 0.015 0.000 0.856 68 A CB -0.506 18.495 19.000 0.002 0.000 0.893 68 A HN 0.496 nan 8.150 nan 0.000 0.491 69 N N -1.108 117.608 118.700 0.027 0.000 2.735 69 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 69 N C 0.337 175.859 175.510 0.019 0.000 1.083 69 N CA 1.089 54.154 53.050 0.025 0.000 0.703 69 N CB -1.470 37.028 38.487 0.017 0.000 1.005 69 N HN 0.584 nan 8.380 nan 0.000 0.550 70 L N -0.746 120.488 121.223 0.019 0.000 2.640 70 L HA 0.263 4.603 4.340 -0.000 0.000 0.230 70 L C 0.903 177.784 176.870 0.018 0.000 1.123 70 L CA 0.301 55.144 54.840 0.004 0.000 0.900 70 L CB 0.211 42.258 42.059 -0.021 0.000 1.146 70 L HN 0.089 nan 8.230 nan 0.000 0.484 71 L N -0.003 121.250 121.223 0.049 0.000 2.360 71 L HA 0.351 4.691 4.340 -0.000 0.000 0.271 71 L C -0.050 176.858 176.870 0.063 0.000 1.057 71 L CA -0.563 54.324 54.840 0.078 0.000 0.803 71 L CB 1.530 43.675 42.059 0.143 0.000 1.207 71 L HN -0.103 nan 8.230 nan 0.000 0.445 72 E N 4.130 124.369 120.200 0.065 0.000 2.227 72 E HA 0.267 4.617 4.350 -0.000 0.000 0.282 72 E C -2.355 174.272 176.600 0.045 0.000 1.015 72 E CA -2.004 54.425 56.400 0.048 0.000 0.823 72 E CB 1.019 30.747 29.700 0.046 0.000 1.081 72 E HN 0.144 nan 8.360 nan 0.000 0.396 73 P HA 0.010 nan 4.420 nan 0.000 0.267 73 P C -0.700 176.607 177.300 0.011 0.000 1.205 73 P CA 0.280 63.384 63.100 0.007 0.000 0.765 73 P CB 0.492 32.191 31.700 -0.003 0.000 0.828 74 L N 5.686 126.910 121.223 0.001 0.000 2.343 74 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 74 L C -1.584 175.283 176.870 -0.005 0.000 1.056 74 L CA -2.419 52.426 54.840 0.008 0.000 0.804 74 L CB 1.009 43.075 42.059 0.013 0.000 1.203 74 L HN 0.260 nan 8.230 nan 0.000 0.440 75 P HA 0.024 nan 4.420 nan 0.000 0.269 75 P C 0.145 177.439 177.300 -0.009 0.000 1.209 75 P CA -0.280 62.820 63.100 0.000 0.000 0.776 75 P CB 1.094 32.802 31.700 0.012 0.000 0.876 76 A N 2.696 125.507 122.820 -0.015 0.000 2.024 76 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 76 A C 2.247 179.823 177.584 -0.014 0.000 1.164 76 A CA 2.056 54.080 52.037 -0.022 0.000 0.643 76 A CB -1.472 17.515 19.000 -0.022 0.000 0.806 76 A HN 0.693 nan 8.150 nan 0.000 0.451 77 S N -0.669 115.030 115.700 -0.003 0.000 2.353 77 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 77 S C 1.856 176.459 174.600 0.004 0.000 1.035 77 S CA 1.984 60.186 58.200 0.005 0.000 1.025 77 S CB -1.325 61.883 63.200 0.014 0.000 0.902 77 S HN 0.471 nan 8.310 nan 0.000 0.440 78 T N 2.392 116.950 114.554 0.007 0.000 2.788 78 T HA 0.166 4.516 4.350 -0.000 0.000 0.268 78 T C 1.720 176.418 174.700 -0.003 0.000 1.044 78 T CA 1.372 63.476 62.100 0.007 0.000 1.139 78 T CB -0.425 68.453 68.868 0.017 0.000 0.867 78 T HN 0.394 nan 8.240 nan 0.000 0.454 79 I N 1.185 121.745 120.570 -0.016 0.000 2.584 79 I HA -0.041 4.129 4.170 -0.000 0.000 0.255 79 I C 1.937 178.033 176.117 -0.034 0.000 1.145 79 I CA 0.596 61.877 61.300 -0.033 0.000 1.462 79 I CB -0.213 37.748 38.000 -0.065 0.000 1.102 79 I HN 0.115 nan 8.210 nan 0.000 0.433 80 N N 0.792 119.476 118.700 -0.027 0.000 2.550 80 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 80 N C 1.568 177.066 175.510 -0.020 0.000 1.110 80 N CA 0.644 53.679 53.050 -0.024 0.000 0.912 80 N CB -0.043 38.434 38.487 -0.016 0.000 0.968 80 N HN 0.358 nan 8.380 nan 0.000 0.448 81 E N -0.064 120.127 120.200 -0.016 0.000 2.047 81 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 81 E C 1.313 177.894 176.600 -0.032 0.000 0.987 81 E CA 1.237 57.627 56.400 -0.017 0.000 0.799 81 E CB -0.158 29.534 29.700 -0.013 0.000 0.752 81 E HN 0.470 nan 8.360 nan 0.000 0.449 82 T N -1.595 112.945 114.554 -0.023 0.000 3.134 82 T HA 0.192 4.542 4.350 -0.000 0.000 0.260 82 T C 0.786 175.470 174.700 -0.027 0.000 1.027 82 T CA -0.435 61.654 62.100 -0.018 0.000 0.913 82 T CB 0.088 68.964 68.868 0.013 0.000 1.046 82 T HN -0.112 nan 8.240 nan 0.000 0.553 83 R N 0.957 121.434 120.500 -0.039 0.000 2.404 83 R HA 0.501 4.841 4.340 -0.000 0.000 0.315 83 R C 0.144 176.418 176.300 -0.044 0.000 1.032 83 R CA 0.238 56.310 56.100 -0.047 0.000 0.992 83 R CB -0.241 30.031 30.300 -0.047 0.000 0.959 83 R HN 0.508 nan 8.270 nan 0.000 0.428 84 G N 2.618 111.392 108.800 -0.043 0.000 2.687 84 G HA2 0.204 4.163 3.960 -0.000 0.000 0.291 84 G HA3 0.204 4.163 3.960 -0.000 0.000 0.291 84 G C -1.630 173.251 174.900 -0.032 0.000 1.420 84 G CA -0.887 44.193 45.100 -0.032 0.000 0.796 84 G HN 0.463 nan 8.290 nan 0.000 0.485 85 K N 0.056 120.445 120.400 -0.019 0.000 2.402 85 K HA 0.470 4.790 4.320 -0.000 0.000 0.285 85 K C 1.238 177.832 176.600 -0.009 0.000 1.054 85 K CA 1.479 57.757 56.287 -0.015 0.000 1.001 85 K CB 0.179 32.675 32.500 -0.007 0.000 0.946 85 K HN 1.765 nan 8.250 nan 0.000 0.473 86 G N 2.240 111.027 108.800 -0.023 0.000 2.241 86 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 86 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 86 G C -0.124 174.716 174.900 -0.101 0.000 0.998 86 G CA 0.041 45.130 45.100 -0.019 0.000 0.621 86 G HN 0.569 nan 8.290 nan 0.000 0.519 87 V N 2.943 122.770 119.914 -0.145 0.000 2.521 87 V HA 0.351 4.471 4.120 -0.000 0.000 0.286 87 V C -1.187 174.739 176.094 -0.280 0.000 1.034 87 V CA -0.856 61.252 62.300 -0.319 0.000 1.045 87 V CB 0.866 32.590 31.823 -0.166 0.000 0.974 87 V HN 0.199 nan 8.190 nan 0.000 0.480 88 P HA 0.076 nan 4.420 nan 0.000 0.262 88 P C -0.770 176.517 177.300 -0.021 0.000 1.182 88 P CA 0.301 63.349 63.100 -0.086 0.000 0.761 88 P CB 0.316 32.026 31.700 0.016 0.000 0.795 89 V N 3.139 122.997 119.914 -0.092 0.000 2.448 89 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 89 V C 0.311 176.094 176.094 -0.517 0.000 1.025 89 V CA -1.053 61.073 62.300 -0.291 0.000 0.859 89 V CB 1.620 33.328 31.823 -0.191 0.000 0.988 89 V HN 0.624 nan 8.190 nan 0.000 0.431 90 A N 3.480 125.675 122.820 -1.041 0.000 2.409 90 A HA 0.648 4.968 4.320 -0.000 0.000 0.267 90 A C 1.381 178.658 177.584 -0.512 0.000 1.127 90 A CA 0.383 51.703 52.037 -1.195 0.000 0.795 90 A CB 0.735 18.621 19.000 -1.856 0.000 1.061 90 A HN 1.332 nan 8.150 nan 0.000 0.502 91 A N 2.790 125.441 122.820 -0.282 0.000 1.898 91 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 91 A C 1.740 179.242 177.584 -0.137 0.000 1.181 91 A CA 1.568 53.514 52.037 -0.152 0.000 0.620 91 A CB -0.237 18.726 19.000 -0.063 0.000 0.819 91 A HN 0.799 nan 8.150 nan 0.000 0.442 92 K N -0.475 119.843 120.400 -0.136 0.000 2.417 92 K HA 0.045 4.365 4.320 -0.000 0.000 0.196 92 K C -0.361 176.166 176.600 -0.123 0.000 1.023 92 K CA 0.036 56.268 56.287 -0.093 0.000 1.122 92 K CB 0.325 32.803 32.500 -0.038 0.000 0.850 92 K HN 0.227 nan 8.250 nan 0.000 0.521 93 K N 1.202 121.475 120.400 -0.211 0.000 3.069 93 K HA -0.158 4.162 4.320 -0.000 0.000 0.267 93 K C -0.239 176.270 176.600 -0.152 0.000 1.082 93 K CA 1.438 57.603 56.287 -0.204 0.000 0.782 93 K CB -2.103 30.325 32.500 -0.120 0.000 1.230 93 K HN 0.532 nan 8.250 nan 0.000 0.488 94 D N -0.747 119.555 120.400 -0.162 0.000 2.402 94 D HA 0.059 4.699 4.640 -0.000 0.000 0.216 94 D C 0.697 177.090 176.300 0.156 0.000 1.128 94 D CA -0.193 53.807 54.000 0.000 0.000 0.833 94 D CB -0.142 40.696 40.800 0.063 0.000 0.971 94 D HN 0.528 nan 8.370 nan 0.000 0.503 95 W N -0.939 120.381 121.300 0.033 0.000 3.146 95 W HA 0.638 5.298 4.660 0.000 0.000 0.319 95 W C -2.423 174.108 176.519 0.020 0.000 1.258 95 W CA -1.295 56.075 57.345 0.042 0.000 1.189 95 W CB 0.876 30.375 29.460 0.065 0.000 1.412 95 W HN -0.252 nan 8.180 nan 0.000 0.567 96 V N 1.939 122.146 119.914 0.488 0.000 2.760 96 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 96 V C -0.275 176.041 176.094 0.369 0.000 1.077 96 V CA -0.402 62.088 62.300 0.317 0.000 0.910 96 V CB 1.443 33.337 31.823 0.119 0.000 1.008 96 V HN 0.952 nan 8.190 nan 0.000 0.424 97 A N 5.658 128.679 122.820 0.334 0.000 2.425 97 A HA 0.655 4.974 4.320 -0.000 0.000 0.249 97 A C 0.291 177.964 177.584 0.150 0.000 1.084 97 A CA 0.017 52.193 52.037 0.232 0.000 0.781 97 A CB 0.577 19.674 19.000 0.163 0.000 1.019 97 A HN 1.001 nan 8.150 nan 0.000 0.490 98 L N 1.269 122.578 121.223 0.143 0.000 2.663 98 L HA 0.204 4.544 4.340 -0.000 0.000 0.218 98 L C 0.942 177.886 176.870 0.123 0.000 1.043 98 L CA 0.810 55.720 54.840 0.117 0.000 0.876 98 L CB 0.068 42.203 42.059 0.126 0.000 1.263 98 L HN 0.825 nan 8.230 nan 0.000 0.486 99 S N -1.146 114.635 115.700 0.136 0.000 2.720 99 S HA 0.865 5.334 4.470 -0.000 0.000 0.287 99 S C -0.563 174.114 174.600 0.128 0.000 1.168 99 S CA -0.274 57.999 58.200 0.123 0.000 0.832 99 S CB 2.126 65.363 63.200 0.062 0.000 1.166 99 S HN 0.084 nan 8.310 nan 0.000 0.493 100 G N -0.255 108.589 108.800 0.073 0.000 2.696 100 G HA2 0.671 4.631 3.960 -0.000 0.000 0.295 100 G HA3 0.671 4.631 3.960 -0.000 0.000 0.295 100 G C -1.836 173.082 174.900 0.030 0.000 1.398 100 G CA -0.986 44.064 45.100 -0.084 0.000 0.920 100 G HN 0.686 nan 8.290 nan 0.000 0.492 101 R N 0.143 120.624 120.500 -0.032 0.000 2.562 101 R HA 0.691 5.031 4.340 -0.000 0.000 0.298 101 R C -0.329 175.998 176.300 0.045 0.000 0.961 101 R CA -0.563 55.613 56.100 0.126 0.000 0.881 101 R CB 2.183 32.587 30.300 0.173 0.000 1.159 101 R HN 0.507 nan 8.270 nan 0.000 0.450 102 S N 1.363 117.145 115.700 0.137 0.000 2.578 102 S HA 0.461 4.931 4.470 -0.000 0.000 0.301 102 S C -0.415 174.211 174.600 0.044 0.000 1.091 102 S CA -0.849 57.378 58.200 0.045 0.000 1.032 102 S CB 0.835 64.065 63.200 0.050 0.000 1.064 102 S HN 0.388 nan 8.310 nan 0.000 0.508 103 R N 1.625 122.117 120.500 -0.013 0.000 2.441 103 R HA 0.537 4.877 4.340 -0.000 0.000 0.284 103 R C -0.148 176.085 176.300 -0.112 0.000 1.070 103 R CA -0.244 55.828 56.100 -0.046 0.000 1.047 103 R CB 1.082 31.352 30.300 -0.051 0.000 1.016 103 R HN 0.608 nan 8.270 nan 0.000 0.477 104 V N -1.313 118.496 119.914 -0.174 0.000 3.226 104 V HA 0.571 4.691 4.120 -0.000 0.000 0.304 104 V C -0.970 174.964 176.094 -0.267 0.000 1.336 104 V CA -0.960 61.141 62.300 -0.332 0.000 1.066 104 V CB 2.393 33.891 31.823 -0.542 0.000 1.087 104 V HN 0.317 nan 8.190 nan 0.000 0.451 105 V N 1.601 121.335 119.914 -0.300 0.000 2.378 105 V HA 0.568 4.688 4.120 -0.000 0.000 0.288 105 V C -0.052 175.953 176.094 -0.149 0.000 1.016 105 V CA -0.455 61.702 62.300 -0.238 0.000 0.840 105 V CB 1.340 33.009 31.823 -0.257 0.000 0.994 105 V HN 0.951 nan 8.190 nan 0.000 0.431 106 V N 8.000 127.834 119.914 -0.135 0.000 2.465 106 V HA 0.678 4.798 4.120 -0.000 0.000 0.279 106 V C -0.750 175.366 176.094 0.037 0.000 1.045 106 V CA -0.074 62.158 62.300 -0.113 0.000 0.938 106 V CB 1.109 32.851 31.823 -0.134 0.000 0.986 106 V HN 0.839 nan 8.190 nan 0.000 0.467 107 Y N 3.083 123.313 120.300 -0.117 0.000 2.605 107 Y HA 0.682 5.232 4.550 0.000 0.000 0.343 107 Y C -0.560 175.353 175.900 0.022 0.000 1.036 107 Y CA -2.155 55.929 58.100 -0.026 0.000 1.065 107 Y CB 1.050 39.518 38.460 0.013 0.000 1.288 107 Y HN 0.538 nan 8.280 nan 0.000 0.481 108 D N 1.368 121.844 120.400 0.128 0.000 2.365 108 D HA 0.102 4.742 4.640 -0.000 0.000 0.237 108 D C 0.953 177.311 176.300 0.098 0.000 1.190 108 D CA 0.189 54.231 54.000 0.070 0.000 0.867 108 D CB 1.159 42.014 40.800 0.091 0.000 1.050 108 D HN 0.798 nan 8.370 nan 0.000 0.491 109 T N 1.310 115.869 114.554 0.008 0.000 3.163 109 T HA -0.011 4.339 4.350 -0.000 0.000 0.260 109 T C 1.504 176.266 174.700 0.104 0.000 1.156 109 T CA 0.405 62.548 62.100 0.070 0.000 1.072 109 T CB -0.020 68.856 68.868 0.013 0.000 0.937 109 T HN 0.311 nan 8.240 nan 0.000 0.528 110 R N 0.609 121.153 120.500 0.074 0.000 2.275 110 R HA 0.234 4.574 4.340 -0.000 0.000 0.199 110 R C 1.994 178.320 176.300 0.042 0.000 0.989 110 R CA 0.655 56.772 56.100 0.029 0.000 1.016 110 R CB 0.123 30.380 30.300 -0.072 0.000 0.918 110 R HN 0.434 nan 8.270 nan 0.000 0.473 111 K N -0.891 119.555 120.400 0.076 0.000 2.493 111 K HA 0.243 4.563 4.320 -0.000 0.000 0.201 111 K C 0.130 176.794 176.600 0.107 0.000 1.355 111 K CA 0.219 56.552 56.287 0.076 0.000 0.953 111 K CB 0.854 33.394 32.500 0.068 0.000 1.316 111 K HN -0.060 nan 8.250 nan 0.000 0.522 112 L N 0.891 122.222 121.223 0.180 0.000 2.301 112 L HA 0.489 4.829 4.340 -0.000 0.000 0.264 112 L C -0.067 176.960 176.870 0.261 0.000 1.016 112 L CA -0.985 53.977 54.840 0.204 0.000 0.821 112 L CB 1.898 44.106 42.059 0.248 0.000 1.346 112 L HN 0.011 nan 8.230 nan 0.000 0.429 113 S N -1.720 114.080 115.700 0.167 0.000 2.745 113 S HA 0.411 4.881 4.470 -0.000 0.000 0.306 113 S C 0.392 174.998 174.600 0.010 0.000 1.137 113 S CA -0.809 57.490 58.200 0.164 0.000 0.900 113 S CB 1.963 65.230 63.200 0.110 0.000 1.176 113 S HN 0.569 nan 8.310 nan 0.000 0.520 114 E N 1.082 121.288 120.200 0.011 0.000 2.058 114 E HA -0.139 4.210 4.350 -0.000 0.000 0.194 114 E C 1.629 178.203 176.600 -0.044 0.000 0.997 114 E CA 1.124 57.479 56.400 -0.076 0.000 0.801 114 E CB -0.309 29.399 29.700 0.013 0.000 0.746 114 E HN 0.501 nan 8.360 nan 0.000 0.450 115 K N 0.954 121.357 120.400 0.004 0.000 2.127 115 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 115 K C 1.662 178.278 176.600 0.025 0.000 1.047 115 K CA 1.470 57.766 56.287 0.014 0.000 0.927 115 K CB -0.517 31.995 32.500 0.021 0.000 0.716 115 K HN 0.168 nan 8.250 nan 0.000 0.450 116 D N 0.270 120.691 120.400 0.034 0.000 2.219 116 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 116 D C 0.728 177.161 176.300 0.222 0.000 0.970 116 D CA 0.484 54.539 54.000 0.092 0.000 0.851 116 D CB 0.053 40.907 40.800 0.090 0.000 0.943 116 D HN 0.093 nan 8.370 nan 0.000 0.488 117 L N 0.999 122.284 121.223 0.103 0.000 2.456 117 L HA 0.169 4.508 4.340 -0.000 0.000 0.257 117 L C 1.032 177.914 176.870 0.020 0.000 1.162 117 L CA -0.723 54.174 54.840 0.096 0.000 0.808 117 L CB 0.600 42.604 42.059 -0.092 0.000 1.136 117 L HN -0.089 nan 8.230 nan 0.000 0.466 118 E N 1.012 121.106 120.200 -0.176 0.000 2.371 118 E HA 0.091 4.441 4.350 -0.000 0.000 0.257 118 E C 0.224 176.753 176.600 -0.117 0.000 1.134 118 E CA -0.324 55.905 56.400 -0.285 0.000 0.919 118 E CB 0.816 30.016 29.700 -0.834 0.000 1.025 118 E HN 0.321 nan 8.360 nan 0.000 0.438 119 K N -0.086 120.275 120.400 -0.065 0.000 2.379 119 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 119 K C 0.718 177.390 176.600 0.120 0.000 1.031 119 K CA 0.139 56.459 56.287 0.054 0.000 1.037 119 K CB 0.446 32.962 32.500 0.026 0.000 0.824 119 K HN 0.243 nan 8.250 nan 0.000 0.516 120 S N -0.359 115.335 115.700 -0.011 0.000 2.546 120 S HA 0.251 4.721 4.470 -0.000 0.000 0.274 120 S C 0.382 174.941 174.600 -0.068 0.000 1.121 120 S CA -0.674 57.511 58.200 -0.025 0.000 0.887 120 S CB 2.076 65.267 63.200 -0.015 0.000 1.094 120 S HN -0.139 nan 8.310 nan 0.000 0.474 121 V N 5.391 125.287 119.914 -0.031 0.000 2.970 121 V HA 0.068 4.188 4.120 -0.000 0.000 0.260 121 V C 1.488 177.661 176.094 0.132 0.000 1.100 121 V CA 1.610 63.983 62.300 0.121 0.000 1.122 121 V CB -0.703 31.104 31.823 -0.027 0.000 0.721 121 V HN 0.826 nan 8.190 nan 0.000 0.483 122 L N 0.167 121.352 121.223 -0.062 0.000 2.478 122 L HA 0.029 4.369 4.340 -0.000 0.000 0.223 122 L C 1.824 178.791 176.870 0.161 0.000 1.140 122 L CA 0.646 55.498 54.840 0.020 0.000 0.842 122 L CB -0.576 41.434 42.059 -0.082 0.000 0.953 122 L HN 0.354 nan 8.230 nan 0.000 0.452 123 N N -1.008 117.687 118.700 -0.008 0.000 2.412 123 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 123 N C 1.345 176.769 175.510 -0.143 0.000 1.101 123 N CA 0.576 53.581 53.050 -0.076 0.000 0.881 123 N CB 0.128 38.512 38.487 -0.170 0.000 0.969 123 N HN 0.323 nan 8.380 nan 0.000 0.459 124 Y N 1.026 121.321 120.300 -0.009 0.000 2.516 124 Y HA 0.149 4.699 4.550 0.000 0.000 0.291 124 Y C 1.525 177.451 175.900 0.043 0.000 1.131 124 Y CA -0.027 57.959 58.100 -0.189 0.000 1.281 124 Y CB 0.001 38.335 38.460 -0.211 0.000 1.013 124 Y HN -0.052 nan 8.280 nan 0.000 0.554 125 A N 0.781 123.746 122.820 0.242 0.000 3.202 125 A HA 0.435 4.755 4.320 -0.000 0.000 0.258 125 A C 0.333 178.090 177.584 0.288 0.000 1.572 125 A CA 0.285 52.440 52.037 0.196 0.000 1.241 125 A CB -1.225 17.791 19.000 0.027 0.000 1.127 125 A HN 0.230 nan 8.150 nan 0.000 0.648 126 T N -4.464 110.208 114.554 0.196 0.000 2.841 126 T HA 0.567 4.917 4.350 -0.000 0.000 0.296 126 T C -2.597 171.625 174.700 -0.798 0.000 1.166 126 T CA -1.564 60.470 62.100 -0.110 0.000 1.007 126 T CB 1.519 70.390 68.868 0.006 0.000 1.253 126 T HN -0.108 nan 8.240 nan 0.000 0.511 127 P HA -0.092 nan 4.420 nan 0.000 0.218 127 P C 1.339 178.370 177.300 -0.448 0.000 1.146 127 P CA 1.032 63.588 63.100 -0.906 0.000 0.813 127 P CB 0.107 31.567 31.700 -0.399 0.000 0.778 128 K N -1.482 118.748 120.400 -0.283 0.000 2.209 128 K HA -0.143 4.176 4.320 -0.000 0.000 0.204 128 K C 0.379 176.698 176.600 -0.467 0.000 1.048 128 K CA 1.126 57.228 56.287 -0.308 0.000 0.940 128 K CB -0.240 32.117 32.500 -0.239 0.000 0.729 128 K HN 0.187 nan 8.250 nan 0.000 0.451 129 W N 1.772 123.015 121.300 -0.095 0.000 2.764 129 W HA 0.234 4.894 4.660 -0.000 0.000 0.427 129 W C -0.407 176.152 176.519 0.066 0.000 0.896 129 W CA -0.912 56.452 57.345 0.031 0.000 2.307 129 W CB 0.367 29.915 29.460 0.147 0.000 1.192 129 W HN -0.205 nan 8.180 nan 0.000 0.731 130 K N 2.110 122.574 120.400 0.107 0.000 2.419 130 K HA -0.019 4.301 4.320 -0.000 0.000 0.282 130 K C 0.731 177.424 176.600 0.155 0.000 1.056 130 K CA 0.614 57.016 56.287 0.192 0.000 1.035 130 K CB -0.246 32.335 32.500 0.135 0.000 0.921 130 K HN 0.180 nan 8.250 nan 0.000 0.472 131 N N 3.582 122.394 118.700 0.187 0.000 2.747 131 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 131 N C -0.432 175.175 175.510 0.160 0.000 1.107 131 N CA 1.132 54.267 53.050 0.143 0.000 0.707 131 N CB -0.776 37.765 38.487 0.090 0.000 1.054 131 N HN 0.750 nan 8.380 nan 0.000 0.555 132 R N -0.903 119.742 120.500 0.242 0.000 2.544 132 R HA 0.317 4.657 4.340 -0.000 0.000 0.303 132 R C -0.127 176.422 176.300 0.416 0.000 0.939 132 R CA -0.259 56.024 56.100 0.305 0.000 1.102 132 R CB 1.009 31.475 30.300 0.276 0.000 1.440 132 R HN 0.140 nan 8.270 nan 0.000 0.532 133 I N 0.508 121.289 120.570 0.352 0.000 2.499 133 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 133 I C -0.430 175.817 176.117 0.217 0.000 1.048 133 I CA -0.707 60.723 61.300 0.216 0.000 1.062 133 I CB 1.815 39.892 38.000 0.129 0.000 1.238 133 I HN 0.052 nan 8.210 nan 0.000 0.426 134 G N 5.862 114.768 108.800 0.175 0.000 2.461 134 G HA2 0.640 4.600 3.960 -0.000 0.000 0.329 134 G HA3 0.640 4.600 3.960 -0.000 0.000 0.329 134 G C -1.750 173.285 174.900 0.226 0.000 1.170 134 G CA -0.410 44.853 45.100 0.272 0.000 0.935 134 G HN 0.747 nan 8.290 nan 0.000 0.492 135 Y N -2.420 117.879 120.300 -0.002 0.000 2.624 135 Y HA 0.607 5.157 4.550 0.000 0.000 0.334 135 Y C -1.230 174.502 175.900 -0.281 0.000 1.155 135 Y CA -1.677 56.309 58.100 -0.191 0.000 1.046 135 Y CB 1.363 39.641 38.460 -0.303 0.000 1.316 135 Y HN 0.401 nan 8.280 nan 0.000 0.457 136 V N 3.869 123.539 119.914 -0.406 0.000 2.250 136 V HA 0.281 4.401 4.120 -0.000 0.000 0.268 136 V C -1.727 174.014 176.094 -0.588 0.000 1.043 136 V CA -1.526 60.523 62.300 -0.420 0.000 0.814 136 V CB 0.970 32.664 31.823 -0.216 0.000 1.072 136 V HN 0.811 nan 8.190 nan 0.000 0.451 137 P HA -0.142 nan 4.420 nan 0.000 0.221 137 P C 1.205 178.480 177.300 -0.041 0.000 1.145 137 P CA 1.504 64.391 63.100 -0.355 0.000 0.795 137 P CB 0.144 31.778 31.700 -0.111 0.000 0.775 138 T N -4.778 109.736 114.554 -0.067 0.000 3.086 138 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 138 T C 0.880 175.610 174.700 0.051 0.000 1.074 138 T CA -0.310 61.798 62.100 0.013 0.000 0.988 138 T CB -0.597 68.261 68.868 -0.016 0.000 0.988 138 T HN -0.000 nan 8.240 nan 0.000 0.530 139 S N 0.254 115.990 115.700 0.060 0.000 2.564 139 S HA 0.483 4.953 4.470 -0.000 0.000 0.278 139 S C 1.723 176.431 174.600 0.179 0.000 1.333 139 S CA -0.108 58.157 58.200 0.110 0.000 1.048 139 S CB 0.662 63.922 63.200 0.100 0.000 0.900 139 S HN 0.448 nan 8.310 nan 0.000 0.505 140 G N 2.992 111.878 108.800 0.143 0.000 2.403 140 G HA2 0.012 3.972 3.960 -0.000 0.000 0.216 140 G HA3 0.012 3.972 3.960 -0.000 0.000 0.216 140 G C 1.438 176.421 174.900 0.138 0.000 1.154 140 G CA 0.629 45.807 45.100 0.129 0.000 0.784 140 G HN 0.963 nan 8.290 nan 0.000 0.538 141 A N -0.001 122.914 122.820 0.159 0.000 2.067 141 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 141 A C 2.009 179.698 177.584 0.176 0.000 1.156 141 A CA 0.893 53.015 52.037 0.141 0.000 0.683 141 A CB -0.392 18.693 19.000 0.142 0.000 0.808 141 A HN 0.327 nan 8.150 nan 0.000 0.455 142 F N -0.022 119.973 119.950 0.076 0.000 2.186 142 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 142 F C 1.734 177.597 175.800 0.106 0.000 1.090 142 F CA 1.356 59.422 58.000 0.110 0.000 1.307 142 F CB -0.173 38.900 39.000 0.122 0.000 1.019 142 F HN 0.214 nan 8.300 nan 0.000 0.489 143 L N 0.463 121.757 121.223 0.118 0.000 2.056 143 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 143 L C 2.285 179.129 176.870 -0.043 0.000 1.078 143 L CA 1.735 56.583 54.840 0.014 0.000 0.749 143 L CB -0.875 41.228 42.059 0.074 0.000 0.901 143 L HN 0.022 nan 8.230 nan 0.000 0.433 144 E N -0.703 119.493 120.200 -0.008 0.000 2.204 144 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 144 E C 2.055 178.609 176.600 -0.077 0.000 0.990 144 E CA 1.037 57.422 56.400 -0.024 0.000 0.821 144 E CB -0.091 29.611 29.700 0.004 0.000 0.750 144 E HN 0.564 nan 8.360 nan 0.000 0.477 145 Q N 0.789 120.520 119.800 -0.115 0.000 2.172 145 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 145 Q C 2.020 177.855 176.000 -0.274 0.000 0.964 145 Q CA 0.953 56.638 55.803 -0.198 0.000 0.855 145 Q CB -0.144 28.475 28.738 -0.199 0.000 0.918 145 Q HN 0.286 nan 8.270 nan 0.000 0.444 146 I N -0.806 119.608 120.570 -0.260 0.000 2.163 146 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 146 I C 2.010 178.025 176.117 -0.169 0.000 1.081 146 I CA 0.832 62.001 61.300 -0.218 0.000 1.353 146 I CB -0.329 37.554 38.000 -0.195 0.000 1.054 146 I HN 0.045 nan 8.210 nan 0.000 0.407 147 V N 1.302 121.141 119.914 -0.125 0.000 2.324 147 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 147 V C 2.731 178.780 176.094 -0.075 0.000 1.060 147 V CA 2.124 64.377 62.300 -0.077 0.000 1.042 147 V CB -1.177 30.626 31.823 -0.034 0.000 0.650 147 V HN 0.515 nan 8.190 nan 0.000 0.450 148 A N 0.017 122.777 122.820 -0.100 0.000 1.858 148 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 148 A C 2.186 179.697 177.584 -0.123 0.000 1.190 148 A CA 2.064 54.041 52.037 -0.100 0.000 0.617 148 A CB -0.578 18.351 19.000 -0.119 0.000 0.827 148 A HN 0.497 nan 8.150 nan 0.000 0.443 149 I N -0.196 120.262 120.570 -0.185 0.000 2.208 149 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 149 I C 2.324 178.374 176.117 -0.113 0.000 1.097 149 I CA 1.265 62.449 61.300 -0.195 0.000 1.363 149 I CB -0.413 37.405 38.000 -0.303 0.000 1.051 149 I HN 0.158 nan 8.210 nan 0.000 0.413 150 V N 0.932 120.793 119.914 -0.089 0.000 2.392 150 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 150 V C 2.366 178.459 176.094 -0.002 0.000 1.059 150 V CA 1.872 64.154 62.300 -0.030 0.000 1.051 150 V CB -0.688 31.123 31.823 -0.019 0.000 0.658 150 V HN 0.421 nan 8.190 nan 0.000 0.455 151 K N -0.461 119.931 120.400 -0.014 0.000 2.167 151 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 151 K C 1.974 178.565 176.600 -0.015 0.000 1.052 151 K CA 1.020 57.305 56.287 -0.003 0.000 0.956 151 K CB -0.077 32.422 32.500 -0.002 0.000 0.735 151 K HN 0.377 nan 8.250 nan 0.000 0.451 152 L N 0.181 121.382 121.223 -0.036 0.000 2.253 152 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 152 L C 1.842 178.690 176.870 -0.037 0.000 1.078 152 L CA 0.664 55.480 54.840 -0.039 0.000 0.805 152 L CB 0.128 42.152 42.059 -0.059 0.000 0.963 152 L HN -0.055 nan 8.230 nan 0.000 0.459 153 K N -0.292 120.081 120.400 -0.045 0.000 2.425 153 K HA 0.412 4.732 4.320 -0.000 0.000 0.201 153 K C 0.594 177.184 176.600 -0.017 0.000 1.128 153 K CA 0.748 57.013 56.287 -0.037 0.000 1.000 153 K CB 1.489 33.953 32.500 -0.059 0.000 0.961 153 K HN 0.218 nan 8.250 nan 0.000 0.555 154 G N 1.632 110.427 108.800 -0.009 0.000 2.497 154 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 154 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 154 G C 0.219 175.135 174.900 0.026 0.000 1.288 154 G CA -0.062 45.047 45.100 0.015 0.000 0.899 154 G HN 0.055 nan 8.290 nan 0.000 0.608 155 E N -0.086 120.152 120.200 0.062 0.000 2.152 155 E HA 0.081 4.431 4.350 -0.000 0.000 0.192 155 E C 2.586 179.218 176.600 0.054 0.000 0.983 155 E CA 1.665 58.115 56.400 0.083 0.000 0.818 155 E CB -0.200 29.606 29.700 0.176 0.000 0.758 155 E HN 1.001 nan 8.360 nan 0.000 0.467 156 A N 1.523 124.371 122.820 0.046 0.000 1.877 156 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 156 A C 2.445 180.055 177.584 0.043 0.000 1.186 156 A CA 1.800 53.862 52.037 0.042 0.000 0.620 156 A CB -0.843 18.178 19.000 0.034 0.000 0.822 156 A HN 0.406 nan 8.150 nan 0.000 0.443 157 A N -0.309 122.531 122.820 0.033 0.000 1.972 157 A HA 0.178 4.498 4.320 -0.000 0.000 0.219 157 A C 2.448 180.070 177.584 0.062 0.000 1.169 157 A CA 2.010 54.069 52.037 0.037 0.000 0.635 157 A CB -0.875 18.127 19.000 0.004 0.000 0.810 157 A HN 1.009 nan 8.150 nan 0.000 0.446 158 A N -0.477 122.365 122.820 0.036 0.000 1.873 158 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 158 A C 2.119 179.772 177.584 0.116 0.000 1.186 158 A CA 1.657 53.726 52.037 0.053 0.000 0.616 158 A CB -0.622 18.362 19.000 -0.027 0.000 0.823 158 A HN 0.631 nan 8.150 nan 0.000 0.442 159 L N 0.106 121.368 121.223 0.065 0.000 2.046 159 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 159 L C 2.329 179.241 176.870 0.070 0.000 1.077 159 L CA 2.600 57.473 54.840 0.054 0.000 0.747 159 L CB -0.557 41.525 42.059 0.038 0.000 0.896 159 L HN 0.484 nan 8.230 nan 0.000 0.432 160 K N -1.506 118.947 120.400 0.088 0.000 2.044 160 K HA -0.298 4.022 4.320 -0.000 0.000 0.210 160 K C 2.123 178.804 176.600 0.135 0.000 1.049 160 K CA 2.188 58.532 56.287 0.095 0.000 0.927 160 K CB -0.617 31.943 32.500 0.100 0.000 0.713 160 K HN 0.478 nan 8.250 nan 0.000 0.443 161 W N 1.557 122.844 121.300 -0.022 0.000 2.354 161 W HA -0.171 4.489 4.660 -0.000 0.000 0.315 161 W C 1.651 178.146 176.519 -0.041 0.000 1.206 161 W CA 1.537 58.867 57.345 -0.025 0.000 1.290 161 W CB -0.492 28.940 29.460 -0.048 0.000 1.152 161 W HN 0.034 nan 8.180 nan 0.000 0.489 162 L N 0.542 121.732 121.223 -0.055 0.000 2.012 162 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 162 L C 2.520 179.242 176.870 -0.247 0.000 1.073 162 L CA 1.813 56.504 54.840 -0.249 0.000 0.748 162 L CB -0.956 41.071 42.059 -0.054 0.000 0.891 162 L HN -0.074 nan 8.230 nan 0.000 0.431 163 K N -0.132 120.190 120.400 -0.130 0.000 2.209 163 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 163 K C 2.100 178.587 176.600 -0.190 0.000 1.048 163 K CA 1.103 57.312 56.287 -0.130 0.000 0.940 163 K CB -0.343 32.118 32.500 -0.065 0.000 0.729 163 K HN 0.418 nan 8.250 nan 0.000 0.451 164 G N 1.279 109.979 108.800 -0.168 0.000 2.402 164 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 164 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 164 G C 1.454 176.218 174.900 -0.226 0.000 1.162 164 G CA 0.318 45.345 45.100 -0.122 0.000 0.777 164 G HN 0.089 nan 8.290 nan 0.000 0.539 165 L N -0.045 120.927 121.223 -0.418 0.000 2.156 165 L HA 0.031 4.370 4.340 -0.000 0.000 0.208 165 L C 2.723 179.319 176.870 -0.458 0.000 1.095 165 L CA 1.160 55.669 54.840 -0.552 0.000 0.770 165 L CB -0.191 41.222 42.059 -1.076 0.000 0.914 165 L HN 0.177 nan 8.230 nan 0.000 0.439 166 K N 0.268 120.443 120.400 -0.375 0.000 2.147 166 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 166 K C 1.990 178.469 176.600 -0.202 0.000 1.049 166 K CA 1.288 57.460 56.287 -0.192 0.000 0.936 166 K CB 0.022 32.433 32.500 -0.148 0.000 0.722 166 K HN 0.118 nan 8.250 nan 0.000 0.446 167 E N -0.673 119.307 120.200 -0.368 0.000 2.028 167 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 167 E C 1.839 178.109 176.600 -0.549 0.000 0.984 167 E CA 1.472 57.521 56.400 -0.586 0.000 0.800 167 E CB -0.145 28.910 29.700 -1.075 0.000 0.758 167 E HN 0.533 nan 8.360 nan 0.000 0.448 168 Y N -0.526 119.773 120.300 -0.002 0.000 2.507 168 Y HA 0.325 4.875 4.550 -0.000 0.000 0.263 168 Y C 1.483 177.432 175.900 0.083 0.000 1.093 168 Y CA -0.073 58.055 58.100 0.046 0.000 1.285 168 Y CB 0.128 38.635 38.460 0.079 0.000 1.115 168 Y HN -0.090 nan 8.280 nan 0.000 0.533 169 G N 1.021 109.926 108.800 0.174 0.000 2.580 169 G HA2 0.395 4.355 3.960 -0.000 0.000 0.278 169 G HA3 0.395 4.355 3.960 -0.000 0.000 0.278 169 G C -1.077 173.989 174.900 0.277 0.000 1.212 169 G CA -0.623 44.638 45.100 0.269 0.000 0.939 169 G HN 0.049 nan 8.290 nan 0.000 0.513 170 K N 0.882 121.394 120.400 0.187 0.000 2.413 170 K HA 0.417 4.737 4.320 -0.000 0.000 0.257 170 K C -2.599 173.620 176.600 -0.636 0.000 0.946 170 K CA -1.987 54.196 56.287 -0.173 0.000 0.823 170 K CB 2.640 35.026 32.500 -0.190 0.000 1.109 170 K HN 0.245 nan 8.250 nan 0.000 0.427 171 P HA 0.134 nan 4.420 nan 0.000 0.285 171 P C -1.393 175.334 177.300 -0.955 0.000 1.259 171 P CA -0.202 62.197 63.100 -1.168 0.000 0.794 171 P CB 0.611 31.781 31.700 -0.883 0.000 0.940 172 Y N 0.486 120.492 120.300 -0.489 0.000 2.446 172 Y HA 0.421 4.971 4.550 -0.000 0.000 0.345 172 Y C 1.716 177.452 175.900 -0.274 0.000 0.984 172 Y CA -0.640 57.273 58.100 -0.312 0.000 1.058 172 Y CB 1.684 39.981 38.460 -0.272 0.000 1.220 172 Y HN 0.433 nan 8.280 nan 0.000 0.455 173 A N 2.953 125.737 122.820 -0.059 0.000 1.917 173 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 173 A C 0.459 177.998 177.584 -0.075 0.000 1.182 173 A CA 1.883 53.874 52.037 -0.077 0.000 0.633 173 A CB -0.442 18.527 19.000 -0.051 0.000 0.819 173 A HN 0.713 nan 8.150 nan 0.000 0.448 174 K N -4.105 116.250 120.400 -0.075 0.000 2.578 174 K HA 0.321 4.641 4.320 -0.000 0.000 0.287 174 K C -0.390 176.086 176.600 -0.207 0.000 1.010 174 K CA -0.515 55.704 56.287 -0.114 0.000 0.889 174 K CB 0.318 32.772 32.500 -0.077 0.000 1.514 174 K HN -0.087 nan 8.250 nan 0.000 0.424 175 N N 0.972 119.484 118.700 -0.314 0.000 2.094 175 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 175 N C 1.692 176.827 175.510 -0.624 0.000 1.023 175 N CA 2.420 55.124 53.050 -0.578 0.000 0.857 175 N CB -0.348 37.512 38.487 -1.046 0.000 1.013 175 N HN 0.724 nan 8.380 nan 0.000 0.426 176 S N 1.023 116.422 115.700 -0.502 0.000 2.353 176 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 176 S C 2.273 176.690 174.600 -0.304 0.000 1.035 176 S CA 1.584 59.581 58.200 -0.338 0.000 1.025 176 S CB -0.958 62.154 63.200 -0.146 0.000 0.902 176 S HN 0.073 nan 8.310 nan 0.000 0.440 177 V N 2.864 122.633 119.914 -0.240 0.000 2.392 177 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 177 V C 3.134 178.983 176.094 -0.408 0.000 1.059 177 V CA 1.739 63.907 62.300 -0.221 0.000 1.051 177 V CB -1.690 30.080 31.823 -0.087 0.000 0.658 177 V HN 0.716 nan 8.190 nan 0.000 0.455 178 A N 0.019 122.538 122.820 -0.502 0.000 1.873 178 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 178 A C 2.159 179.419 177.584 -0.539 0.000 1.186 178 A CA 1.939 53.526 52.037 -0.750 0.000 0.616 178 A CB -0.579 18.118 19.000 -0.506 0.000 0.823 178 A HN 0.470 nan 8.150 nan 0.000 0.442 179 L N -0.618 120.359 121.223 -0.410 0.000 2.079 179 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 179 L C 2.242 178.919 176.870 -0.321 0.000 1.081 179 L CA 2.177 56.826 54.840 -0.318 0.000 0.752 179 L CB -0.574 41.299 42.059 -0.311 0.000 0.896 179 L HN 0.335 nan 8.230 nan 0.000 0.433 180 Q N -0.184 119.403 119.800 -0.355 0.000 2.167 180 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 180 Q C 2.312 178.182 176.000 -0.217 0.000 0.970 180 Q CA 1.449 57.078 55.803 -0.289 0.000 0.855 180 Q CB -0.491 28.097 28.738 -0.250 0.000 0.911 180 Q HN 0.705 nan 8.270 nan 0.000 0.438 181 A N 0.229 122.873 122.820 -0.294 0.000 1.898 181 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 181 A C 2.386 179.878 177.584 -0.153 0.000 1.181 181 A CA 1.513 53.405 52.037 -0.241 0.000 0.620 181 A CB -0.532 18.192 19.000 -0.460 0.000 0.819 181 A HN 0.206 nan 8.150 nan 0.000 0.442 182 V N 0.049 119.858 119.914 -0.174 0.000 2.379 182 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 182 V C 2.528 178.607 176.094 -0.025 0.000 1.044 182 V CA 2.213 64.467 62.300 -0.076 0.000 1.036 182 V CB -0.774 31.005 31.823 -0.073 0.000 0.664 182 V HN 0.698 nan 8.190 nan 0.000 0.453 183 E N 1.095 121.273 120.200 -0.038 0.000 2.204 183 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 183 E C 1.701 178.333 176.600 0.053 0.000 0.990 183 E CA 1.285 57.711 56.400 0.044 0.000 0.821 183 E CB -0.261 29.441 29.700 0.004 0.000 0.750 183 E HN 0.563 nan 8.360 nan 0.000 0.477 184 N N -0.563 118.136 118.700 -0.002 0.000 2.270 184 N HA 0.112 4.852 4.740 -0.000 0.000 0.198 184 N C 0.390 175.900 175.510 -0.000 0.000 1.117 184 N CA 0.770 53.824 53.050 0.006 0.000 0.845 184 N CB 0.972 39.453 38.487 -0.010 0.000 0.980 184 N HN 0.284 nan 8.380 nan 0.000 0.486 185 G N 1.306 110.106 108.800 -0.000 0.000 2.147 185 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 185 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 185 G C 0.783 175.689 174.900 0.010 0.000 1.005 185 G CA 0.418 45.520 45.100 0.002 0.000 0.713 185 G HN 0.409 nan 8.290 nan 0.000 0.515 186 E N -1.307 118.898 120.200 0.008 0.000 2.158 186 E HA 0.259 4.609 4.350 -0.000 0.000 0.191 186 E C 0.844 177.477 176.600 0.055 0.000 0.982 186 E CA 1.262 57.679 56.400 0.028 0.000 0.823 186 E CB 0.339 30.056 29.700 0.029 0.000 0.766 186 E HN 0.450 nan 8.360 nan 0.000 0.468 187 V N 0.635 120.580 119.914 0.051 0.000 3.087 187 V HA 0.025 4.145 4.120 -0.000 0.000 0.306 187 V C -0.202 175.947 176.094 0.092 0.000 1.187 187 V CA -0.736 61.618 62.300 0.089 0.000 0.999 187 V CB 2.060 33.962 31.823 0.130 0.000 1.049 187 V HN -0.100 nan 8.190 nan 0.000 0.431 188 D N 1.460 121.945 120.400 0.142 0.000 2.117 188 D HA 0.165 4.805 4.640 -0.000 0.000 0.197 188 D C 0.555 176.981 176.300 0.210 0.000 0.987 188 D CA 2.080 56.192 54.000 0.187 0.000 0.829 188 D CB 0.266 41.217 40.800 0.250 0.000 0.961 188 D HN 0.839 nan 8.370 nan 0.000 0.460 189 A N -1.221 121.708 122.820 0.180 0.000 2.581 189 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 189 A C -1.681 175.895 177.584 -0.013 0.000 1.119 189 A CA -0.037 52.054 52.037 0.090 0.000 0.670 189 A CB 1.361 20.412 19.000 0.085 0.000 1.280 189 A HN 0.161 nan 8.150 nan 0.000 0.425 190 A N -0.272 122.487 122.820 -0.102 0.000 2.594 190 A HA 0.687 5.007 4.320 -0.000 0.000 0.295 190 A C -1.585 175.897 177.584 -0.171 0.000 1.071 190 A CA -0.477 51.484 52.037 -0.127 0.000 0.685 190 A CB 0.776 19.685 19.000 -0.152 0.000 1.285 190 A HN 1.087 nan 8.150 nan 0.000 0.405 191 L N 2.667 123.818 121.223 -0.119 0.000 2.260 191 L HA 0.672 5.012 4.340 -0.000 0.000 0.289 191 L C -0.014 176.823 176.870 -0.055 0.000 1.057 191 L CA -0.195 54.596 54.840 -0.081 0.000 0.811 191 L CB 0.250 42.341 42.059 0.054 0.000 1.184 191 L HN 0.772 nan 8.230 nan 0.000 0.429 192 I N -0.552 119.964 120.570 -0.091 0.000 3.509 192 I HA 0.595 4.765 4.170 -0.000 0.000 0.311 192 I C -1.027 175.042 176.117 -0.079 0.000 1.178 192 I CA -1.164 60.074 61.300 -0.104 0.000 0.963 192 I CB 2.065 39.958 38.000 -0.179 0.000 1.352 192 I HN 0.259 nan 8.210 nan 0.000 0.482 193 N N 2.611 121.266 118.700 -0.074 0.000 2.443 193 N HA 0.225 4.965 4.740 -0.000 0.000 0.295 193 N C 0.616 176.006 175.510 -0.199 0.000 1.076 193 N CA -0.493 52.471 53.050 -0.145 0.000 0.919 193 N CB 1.330 39.640 38.487 -0.296 0.000 1.176 193 N HN 0.802 nan 8.380 nan 0.000 0.487 194 N N 2.553 121.205 118.700 -0.080 0.000 2.036 194 N HA -0.283 4.457 4.740 -0.000 0.000 0.195 194 N C 1.532 177.121 175.510 0.132 0.000 1.037 194 N CA 1.909 55.008 53.050 0.082 0.000 0.855 194 N CB -0.848 37.873 38.487 0.390 0.000 1.033 194 N HN 0.762 nan 8.380 nan 0.000 0.423 195 Y N -0.775 119.622 120.300 0.161 0.000 2.298 195 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 195 Y C 2.114 178.002 175.900 -0.019 0.000 1.164 195 Y CA 0.886 58.991 58.100 0.008 0.000 1.229 195 Y CB -1.243 37.091 38.460 -0.210 0.000 0.977 195 Y HN -0.036 nan 8.280 nan 0.000 0.538 196 Y N -1.132 119.073 120.300 -0.158 0.000 2.181 196 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 196 Y C 2.424 178.359 175.900 0.059 0.000 1.146 196 Y CA 1.442 59.514 58.100 -0.046 0.000 1.164 196 Y CB -0.604 37.748 38.460 -0.179 0.000 0.982 196 Y HN 0.342 nan 8.280 nan 0.000 0.515 197 W N 0.295 121.623 121.300 0.047 0.000 2.413 197 W HA -0.182 4.479 4.660 0.001 0.000 0.315 197 W C 2.536 179.098 176.519 0.071 0.000 1.186 197 W CA 2.010 59.362 57.345 0.013 0.000 1.326 197 W CB -0.668 28.686 29.460 -0.177 0.000 1.153 197 W HN 0.068 nan 8.180 nan 0.000 0.489 198 H N -0.037 119.207 119.070 0.290 0.000 2.353 198 H HA -0.174 4.381 4.556 -0.000 0.000 0.298 198 H C 2.169 177.539 175.328 0.072 0.000 1.103 198 H CA 2.049 58.188 56.048 0.152 0.000 1.293 198 H CB -1.251 28.600 29.762 0.148 0.000 1.372 198 H HN 0.310 nan 8.280 nan 0.000 0.501 199 A N 0.810 123.740 122.820 0.184 0.000 1.898 199 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 199 A C 2.308 179.966 177.584 0.123 0.000 1.181 199 A CA 1.195 53.334 52.037 0.170 0.000 0.620 199 A CB -0.828 18.248 19.000 0.127 0.000 0.819 199 A HN 0.316 nan 8.150 nan 0.000 0.442 200 F N 1.024 120.908 119.950 -0.109 0.000 2.084 200 F HA 0.032 4.558 4.527 -0.001 0.000 0.296 200 F C 2.536 178.167 175.800 -0.283 0.000 1.111 200 F CA 0.942 58.837 58.000 -0.175 0.000 1.224 200 F CB -0.764 38.112 39.000 -0.207 0.000 0.991 200 F HN 0.240 nan 8.300 nan 0.000 0.471 201 A N 0.831 123.281 122.820 -0.617 0.000 1.883 201 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 201 A C 2.429 179.759 177.584 -0.423 0.000 1.186 201 A CA 2.029 53.609 52.037 -0.761 0.000 0.624 201 A CB -1.008 17.286 19.000 -1.176 0.000 0.822 201 A HN 0.502 nan 8.150 nan 0.000 0.444 202 R N -0.098 120.272 120.500 -0.217 0.000 2.120 202 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 202 R C 2.148 178.368 176.300 -0.133 0.000 1.123 202 R CA 1.846 57.881 56.100 -0.110 0.000 0.975 202 R CB -0.271 30.050 30.300 0.036 0.000 0.866 202 R HN 0.750 nan 8.270 nan 0.000 0.446 203 E N 0.055 120.164 120.200 -0.153 0.000 2.072 203 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 203 E C 1.118 177.598 176.600 -0.200 0.000 0.982 203 E CA 0.838 57.159 56.400 -0.132 0.000 0.803 203 E CB 0.260 29.921 29.700 -0.066 0.000 0.755 203 E HN 0.149 nan 8.360 nan 0.000 0.453 204 K N -0.101 120.082 120.400 -0.362 0.000 2.356 204 K HA 0.158 4.478 4.320 -0.000 0.000 0.195 204 K C 0.403 176.840 176.600 -0.272 0.000 1.037 204 K CA 0.799 56.874 56.287 -0.354 0.000 1.014 204 K CB 1.000 33.146 32.500 -0.591 0.000 0.815 204 K HN 0.252 nan 8.250 nan 0.000 0.507 205 G N 1.211 109.851 108.800 -0.266 0.000 3.421 205 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 205 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 205 G C 0.395 175.163 174.900 -0.220 0.000 1.056 205 G CA -0.098 44.887 45.100 -0.193 0.000 0.891 205 G HN -0.046 nan 8.290 nan 0.000 0.514 206 V N 2.527 122.333 119.914 -0.180 0.000 2.453 206 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 206 V C 2.552 178.587 176.094 -0.099 0.000 1.068 206 V CA 2.996 65.210 62.300 -0.144 0.000 1.070 206 V CB -0.090 31.713 31.823 -0.033 0.000 0.664 206 V HN 0.793 nan 8.190 nan 0.000 0.461 207 Q N -0.284 119.462 119.800 -0.091 0.000 2.500 207 Q HA -0.087 4.252 4.340 -0.000 0.000 0.213 207 Q C 1.465 177.378 176.000 -0.145 0.000 0.974 207 Q CA 1.355 57.107 55.803 -0.085 0.000 0.918 207 Q CB -0.581 28.123 28.738 -0.057 0.000 0.980 207 Q HN 0.815 nan 8.270 nan 0.000 0.505 208 N N -0.534 118.060 118.700 -0.177 0.000 2.236 208 N HA 0.084 4.824 4.740 -0.000 0.000 0.196 208 N C -0.554 174.801 175.510 -0.259 0.000 1.114 208 N CA -0.185 52.743 53.050 -0.203 0.000 0.859 208 N CB 1.124 39.513 38.487 -0.164 0.000 0.982 208 N HN -0.123 nan 8.380 nan 0.000 0.493 209 V N 1.285 121.050 119.914 -0.248 0.000 2.435 209 V HA 0.125 4.245 4.120 -0.000 0.000 0.290 209 V C 0.398 176.424 176.094 -0.113 0.000 1.030 209 V CA -0.546 61.675 62.300 -0.133 0.000 0.881 209 V CB 1.454 33.206 31.823 -0.120 0.000 0.983 209 V HN 0.330 nan 8.190 nan 0.000 0.445 210 H N 1.682 120.832 119.070 0.132 0.000 2.553 210 H HA 0.101 4.657 4.556 -0.000 0.000 0.265 210 H C 1.053 176.425 175.328 0.074 0.000 0.964 210 H CA 0.577 56.681 56.048 0.094 0.000 1.156 210 H CB 0.603 30.406 29.762 0.068 0.000 1.411 210 H HN 0.726 nan 8.280 nan 0.000 0.558 211 T N -0.456 114.249 114.554 0.252 0.000 2.927 211 T HA 0.637 4.987 4.350 -0.000 0.000 0.281 211 T C 0.397 175.094 174.700 -0.004 0.000 0.998 211 T CA -0.942 61.221 62.100 0.105 0.000 1.019 211 T CB 2.592 71.584 68.868 0.207 0.000 1.061 211 T HN -0.015 nan 8.240 nan 0.000 0.518 212 R N 0.192 120.349 120.500 -0.572 0.000 2.799 212 R HA 0.546 4.886 4.340 -0.000 0.000 0.270 212 R C -1.026 174.705 176.300 -0.948 0.000 1.010 212 R CA -0.922 54.643 56.100 -0.891 0.000 0.916 212 R CB 1.570 31.467 30.300 -0.672 0.000 1.228 212 R HN 0.687 nan 8.270 nan 0.000 0.469 213 L N 1.107 121.808 121.223 -0.869 0.000 2.343 213 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 213 L C 0.457 177.243 176.870 -0.141 0.000 1.056 213 L CA -0.635 53.882 54.840 -0.539 0.000 0.804 213 L CB 1.195 42.863 42.059 -0.651 0.000 1.203 213 L HN 0.483 nan 8.230 nan 0.000 0.440 214 N N 1.517 120.087 118.700 -0.216 0.000 2.258 214 N HA 0.469 5.209 4.740 -0.000 0.000 0.299 214 N C -1.883 173.399 175.510 -0.380 0.000 1.047 214 N CA -0.428 52.557 53.050 -0.107 0.000 0.814 214 N CB 1.835 40.272 38.487 -0.083 0.000 1.413 214 N HN 0.279 nan 8.380 nan 0.000 0.478 215 F N 2.405 122.360 119.950 0.008 0.000 2.460 215 F HA 0.211 4.738 4.527 -0.000 0.000 0.341 215 F C 1.476 177.266 175.800 -0.017 0.000 1.130 215 F CA -0.901 57.092 58.000 -0.011 0.000 0.962 215 F CB 1.691 40.691 39.000 -0.001 0.000 1.171 215 F HN 0.316 nan 8.300 nan 0.000 0.436 216 V N 1.454 121.417 119.914 0.082 0.000 2.515 216 V HA 0.012 4.132 4.120 -0.000 0.000 0.250 216 V C 1.204 177.272 176.094 -0.043 0.000 1.058 216 V CA 0.761 63.070 62.300 0.015 0.000 1.064 216 V CB -0.929 30.849 31.823 -0.075 0.000 0.675 216 V HN 0.945 nan 8.190 nan 0.000 0.461 217 R N -0.275 120.188 120.500 -0.062 0.000 3.819 217 R HA -0.301 4.039 4.340 -0.000 0.000 0.488 217 R C 0.672 176.757 176.300 -0.358 0.000 0.241 217 R CA 1.315 57.365 56.100 -0.084 0.000 1.530 217 R CB -1.703 28.635 30.300 0.064 0.000 1.019 217 R HN 1.281 nan 8.270 nan 0.000 0.557 218 H N 0.803 119.871 119.070 -0.002 0.000 2.655 218 H HA -0.201 4.355 4.556 0.000 0.000 0.313 218 H C -0.143 175.175 175.328 -0.017 0.000 1.141 218 H CA 1.123 57.165 56.048 -0.010 0.000 1.138 218 H CB -1.193 28.563 29.762 -0.010 0.000 1.446 218 H HN 0.631 nan 8.280 nan 0.000 0.415 219 R N -2.862 117.580 120.500 -0.096 0.000 3.953 219 R HA -0.219 4.121 4.340 -0.000 0.000 0.340 219 R C -0.070 176.147 176.300 -0.138 0.000 1.195 219 R CA 1.250 57.301 56.100 -0.082 0.000 0.929 219 R CB -2.607 27.687 30.300 -0.011 0.000 1.402 219 R HN 0.833 nan 8.270 nan 0.000 0.540 220 D N 0.669 120.888 120.400 -0.302 0.000 2.382 220 D HA 0.144 4.784 4.640 -0.000 0.000 0.240 220 D C -1.123 175.058 176.300 -0.199 0.000 1.146 220 D CA -1.456 52.381 54.000 -0.272 0.000 0.897 220 D CB 0.862 41.406 40.800 -0.426 0.000 1.197 220 D HN -0.128 nan 8.370 nan 0.000 0.432 221 P HA 0.007 nan 4.420 nan 0.000 0.221 221 P C 0.953 178.125 177.300 -0.213 0.000 1.145 221 P CA 0.942 63.920 63.100 -0.204 0.000 0.795 221 P CB 0.187 31.727 31.700 -0.266 0.000 0.775 222 G N -0.673 108.001 108.800 -0.210 0.000 2.920 222 G HA2 0.052 4.012 3.960 -0.000 0.000 0.208 222 G HA3 0.052 4.012 3.960 -0.000 0.000 0.208 222 G C 1.150 175.976 174.900 -0.123 0.000 1.159 222 G CA 0.509 45.510 45.100 -0.165 0.000 0.784 222 G HN 0.318 nan 8.290 nan 0.000 0.535 223 A N -0.007 122.734 122.820 -0.131 0.000 2.423 223 A HA 0.514 4.834 4.320 -0.000 0.000 0.246 223 A C 0.727 178.259 177.584 -0.087 0.000 1.278 223 A CA -0.548 51.436 52.037 -0.089 0.000 0.903 223 A CB -0.050 18.881 19.000 -0.115 0.000 0.997 223 A HN 0.329 nan 8.150 nan 0.000 0.510 224 L N 1.062 122.226 121.223 -0.098 0.000 2.578 224 L HA 0.172 4.512 4.340 -0.000 0.000 0.279 224 L C -0.383 176.423 176.870 -0.106 0.000 1.227 224 L CA 0.926 55.712 54.840 -0.091 0.000 0.900 224 L CB 0.406 42.409 42.059 -0.092 0.000 1.144 224 L HN 0.067 nan 8.230 nan 0.000 0.496 225 V N 4.697 124.522 119.914 -0.147 0.000 2.555 225 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 225 V C 0.114 175.991 176.094 -0.362 0.000 1.038 225 V CA -0.573 61.556 62.300 -0.285 0.000 0.887 225 V CB 2.112 33.673 31.823 -0.437 0.000 0.991 225 V HN 0.892 nan 8.190 nan 0.000 0.434 226 T N 4.236 118.590 114.554 -0.333 0.000 2.797 226 T HA 0.652 5.002 4.350 -0.000 0.000 0.279 226 T C -0.977 173.526 174.700 -0.328 0.000 0.991 226 T CA -0.167 61.802 62.100 -0.219 0.000 0.979 226 T CB 0.749 69.579 68.868 -0.064 0.000 0.943 226 T HN 0.403 nan 8.240 nan 0.000 0.444 227 Y N 1.071 121.366 120.300 -0.009 0.000 2.453 227 Y HA 0.608 5.157 4.550 -0.000 0.000 0.326 227 Y C 1.020 176.879 175.900 -0.070 0.000 1.186 227 Y CA -0.984 57.106 58.100 -0.017 0.000 1.200 227 Y CB 1.299 39.765 38.460 0.010 0.000 1.247 227 Y HN 0.684 nan 8.280 nan 0.000 0.482 228 S N -0.245 115.506 115.700 0.086 0.000 2.638 228 S HA 0.992 5.462 4.470 -0.000 0.000 0.302 228 S C -0.306 174.276 174.600 -0.031 0.000 1.096 228 S CA -0.322 57.839 58.200 -0.065 0.000 0.953 228 S CB 2.093 65.198 63.200 -0.159 0.000 1.107 228 S HN 1.125 nan 8.310 nan 0.000 0.503 229 G N -0.672 108.060 108.800 -0.113 0.000 2.606 229 G HA2 0.821 4.781 3.960 -0.000 0.000 0.300 229 G HA3 0.821 4.781 3.960 -0.000 0.000 0.300 229 G C -1.502 173.403 174.900 0.008 0.000 1.360 229 G CA -0.361 44.738 45.100 -0.002 0.000 0.783 229 G HN 1.449 nan 8.290 nan 0.000 0.484 230 A N -1.645 121.246 122.820 0.118 0.000 2.594 230 A HA 1.103 5.423 4.320 -0.000 0.000 0.291 230 A C -0.496 177.205 177.584 0.196 0.000 1.105 230 A CA 0.180 52.298 52.037 0.135 0.000 0.694 230 A CB 1.466 20.558 19.000 0.154 0.000 1.291 230 A HN 2.555 nan 8.150 nan 0.000 0.410 231 A N -0.348 122.598 122.820 0.210 0.000 2.610 231 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 231 A C -1.532 176.169 177.584 0.195 0.000 1.086 231 A CA -0.392 51.784 52.037 0.231 0.000 0.677 231 A CB 0.898 20.081 19.000 0.305 0.000 1.278 231 A HN 1.581 nan 8.150 nan 0.000 0.414 232 V N 1.397 121.400 119.914 0.149 0.000 2.427 232 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 232 V C -0.477 175.669 176.094 0.085 0.000 1.034 232 V CA -0.407 61.959 62.300 0.109 0.000 0.893 232 V CB 1.148 33.022 31.823 0.085 0.000 0.982 232 V HN 0.698 nan 8.190 nan 0.000 0.452 233 L N 4.585 125.838 121.223 0.049 0.000 2.395 233 L HA 0.385 4.725 4.340 -0.000 0.000 0.269 233 L C 1.453 178.327 176.870 0.007 0.000 1.133 233 L CA 0.293 55.139 54.840 0.010 0.000 0.812 233 L CB 0.260 42.288 42.059 -0.051 0.000 1.125 233 L HN 0.538 nan 8.230 nan 0.000 0.452 234 K N 0.659 121.061 120.400 0.004 0.000 2.026 234 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 234 K C 1.990 178.587 176.600 -0.005 0.000 1.048 234 K CA 1.629 57.919 56.287 0.005 0.000 0.929 234 K CB -0.144 32.359 32.500 0.004 0.000 0.713 234 K HN 0.836 nan 8.250 nan 0.000 0.439 235 S N 0.994 116.683 115.700 -0.019 0.000 2.440 235 S HA -0.133 4.337 4.470 -0.000 0.000 0.240 235 S C 1.128 175.717 174.600 -0.019 0.000 1.014 235 S CA 0.630 58.817 58.200 -0.023 0.000 0.980 235 S CB -0.466 62.711 63.200 -0.039 0.000 0.775 235 S HN 0.191 nan 8.310 nan 0.000 0.499 236 S N 1.591 117.279 115.700 -0.019 0.000 2.784 236 S HA -0.045 4.425 4.470 -0.000 0.000 0.322 236 S C 1.331 175.931 174.600 -0.001 0.000 1.234 236 S CA -0.288 57.906 58.200 -0.011 0.000 1.064 236 S CB 0.245 63.446 63.200 0.002 0.000 0.787 236 S HN 0.507 nan 8.310 nan 0.000 0.506 237 Q N 3.761 123.561 119.800 -0.001 0.000 2.083 237 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 237 Q C 0.041 176.047 176.000 0.009 0.000 0.969 237 Q CA 1.324 57.129 55.803 0.004 0.000 0.838 237 Q CB -0.361 28.379 28.738 0.003 0.000 0.900 237 Q HN 0.800 nan 8.270 nan 0.000 0.436 238 N N 0.882 119.589 118.700 0.012 0.000 3.044 238 N HA 0.143 4.883 4.740 -0.000 0.000 0.254 238 N C 0.125 175.653 175.510 0.030 0.000 1.253 238 N CA -0.083 52.978 53.050 0.020 0.000 0.944 238 N CB 0.974 39.472 38.487 0.018 0.000 1.217 238 N HN 0.018 nan 8.380 nan 0.000 0.498 239 K N 0.012 120.431 120.400 0.031 0.000 2.103 239 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 239 K C 0.603 177.236 176.600 0.054 0.000 1.052 239 K CA 0.782 57.093 56.287 0.040 0.000 0.945 239 K CB 0.212 32.732 32.500 0.033 0.000 0.722 239 K HN 0.328 nan 8.250 nan 0.000 0.443 240 D N 1.195 121.627 120.400 0.053 0.000 2.218 240 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 240 D C 1.618 177.975 176.300 0.094 0.000 0.976 240 D CA 1.113 55.152 54.000 0.065 0.000 0.853 240 D CB 0.224 41.056 40.800 0.054 0.000 0.939 240 D HN 0.328 nan 8.370 nan 0.000 0.481 241 E N 0.477 120.734 120.200 0.096 0.000 2.060 241 E HA -0.000 4.350 4.350 -0.000 0.000 0.189 241 E C 2.171 178.859 176.600 0.147 0.000 0.974 241 E CA 0.570 57.056 56.400 0.143 0.000 0.808 241 E CB -0.004 29.762 29.700 0.111 0.000 0.768 241 E HN 0.106 nan 8.360 nan 0.000 0.453 242 A N 2.074 124.950 122.820 0.093 0.000 1.940 242 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 242 A C 2.002 179.655 177.584 0.116 0.000 1.176 242 A CA 1.479 53.571 52.037 0.092 0.000 0.631 242 A CB -0.324 18.715 19.000 0.066 0.000 0.814 242 A HN 0.033 nan 8.150 nan 0.000 0.446 243 K N -0.491 119.970 120.400 0.102 0.000 2.155 243 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 243 K C 1.795 178.460 176.600 0.109 0.000 1.052 243 K CA 1.266 57.608 56.287 0.092 0.000 0.948 243 K CB -0.090 32.456 32.500 0.076 0.000 0.728 243 K HN 0.426 nan 8.250 nan 0.000 0.448 244 K N -0.290 120.204 120.400 0.157 0.000 2.366 244 K HA -0.053 4.267 4.320 -0.000 0.000 0.198 244 K C 1.687 178.434 176.600 0.245 0.000 1.044 244 K CA 0.492 56.915 56.287 0.227 0.000 0.973 244 K CB 0.027 32.699 32.500 0.288 0.000 0.767 244 K HN 0.039 nan 8.250 nan 0.000 0.475 245 F N 0.973 120.839 119.950 -0.141 0.000 2.293 245 F HA -0.083 4.444 4.527 0.000 0.000 0.297 245 F C 1.658 177.296 175.800 -0.271 0.000 1.089 245 F CA 0.718 58.337 58.000 -0.635 0.000 1.377 245 F CB 0.037 38.574 39.000 -0.772 0.000 1.051 245 F HN -0.315 nan 8.300 nan 0.000 0.511 246 V N 0.097 119.914 119.914 -0.162 0.000 2.719 246 V HA -0.100 4.020 4.120 -0.000 0.000 0.252 246 V C 2.608 178.651 176.094 -0.084 0.000 1.065 246 V CA 1.324 63.523 62.300 -0.168 0.000 1.086 246 V CB -1.162 30.651 31.823 -0.017 0.000 0.700 246 V HN 0.398 nan 8.190 nan 0.000 0.467 247 A N -0.537 122.286 122.820 0.004 0.000 1.968 247 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 247 A C 2.042 179.652 177.584 0.043 0.000 1.169 247 A CA 1.400 53.462 52.037 0.041 0.000 0.638 247 A CB -0.549 18.506 19.000 0.093 0.000 0.812 247 A HN 0.481 nan 8.150 nan 0.000 0.446 248 F N 0.790 120.695 119.950 -0.076 0.000 2.084 248 F HA -0.112 4.415 4.527 0.000 0.000 0.296 248 F C 1.953 177.666 175.800 -0.145 0.000 1.111 248 F CA 1.716 59.689 58.000 -0.045 0.000 1.224 248 F CB -0.284 38.731 39.000 0.025 0.000 0.991 248 F HN 0.120 nan 8.300 nan 0.000 0.471 249 L N -0.134 121.006 121.223 -0.139 0.000 2.129 249 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 249 L C 2.477 179.269 176.870 -0.130 0.000 1.087 249 L CA 1.288 56.001 54.840 -0.212 0.000 0.757 249 L CB -1.189 40.651 42.059 -0.365 0.000 0.896 249 L HN 0.298 nan 8.230 nan 0.000 0.434 250 A N -0.423 122.335 122.820 -0.104 0.000 2.147 250 A HA 0.272 4.592 4.320 -0.000 0.000 0.211 250 A C 1.355 178.890 177.584 -0.083 0.000 1.160 250 A CA 0.585 52.585 52.037 -0.061 0.000 0.781 250 A CB -0.411 18.572 19.000 -0.027 0.000 0.842 250 A HN 0.344 nan 8.150 nan 0.000 0.475 251 G N -1.000 107.713 108.800 -0.146 0.000 2.580 251 G HA2 0.368 4.328 3.960 -0.000 0.000 0.278 251 G HA3 0.368 4.328 3.960 -0.000 0.000 0.278 251 G C 0.581 175.363 174.900 -0.196 0.000 1.212 251 G CA -0.315 44.690 45.100 -0.158 0.000 0.939 251 G HN 0.273 nan 8.290 nan 0.000 0.513 252 K N -0.263 120.057 120.400 -0.134 0.000 2.009 252 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 252 K C 2.330 178.828 176.600 -0.169 0.000 1.049 252 K CA 1.943 58.169 56.287 -0.100 0.000 0.929 252 K CB -0.119 32.357 32.500 -0.040 0.000 0.714 252 K HN 0.658 nan 8.250 nan 0.000 0.440 253 E N -0.020 120.016 120.200 -0.274 0.000 2.026 253 E HA -0.221 4.129 4.350 -0.000 0.000 0.206 253 E C 2.250 178.639 176.600 -0.352 0.000 1.028 253 E CA 1.450 57.665 56.400 -0.308 0.000 0.845 253 E CB -0.471 28.947 29.700 -0.470 0.000 0.772 253 E HN 0.481 nan 8.360 nan 0.000 0.462 254 G N 0.872 109.201 108.800 -0.785 0.000 2.440 254 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 254 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 254 G C 1.511 176.343 174.900 -0.113 0.000 1.154 254 G CA 0.605 45.493 45.100 -0.354 0.000 0.767 254 G HN 0.088 nan 8.290 nan 0.000 0.552 255 Q N 0.192 119.911 119.800 -0.136 0.000 2.135 255 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 255 Q C 2.749 178.744 176.000 -0.009 0.000 0.981 255 Q CA 1.100 56.876 55.803 -0.046 0.000 0.856 255 Q CB -0.248 28.464 28.738 -0.043 0.000 0.902 255 Q HN 0.510 nan 8.270 nan 0.000 0.425 256 R N 0.066 120.554 120.500 -0.020 0.000 2.090 256 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 256 R C 2.337 178.662 176.300 0.041 0.000 1.110 256 R CA 0.957 57.063 56.100 0.010 0.000 0.973 256 R CB -0.360 29.941 30.300 0.001 0.000 0.869 256 R HN 0.200 nan 8.270 nan 0.000 0.440 257 A N 1.369 124.225 122.820 0.059 0.000 1.883 257 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 257 A C 2.083 179.730 177.584 0.104 0.000 1.186 257 A CA 1.335 53.434 52.037 0.103 0.000 0.624 257 A CB -0.516 18.586 19.000 0.171 0.000 0.822 257 A HN 0.251 nan 8.150 nan 0.000 0.444 258 L N -0.722 120.560 121.223 0.098 0.000 2.056 258 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 258 L C 2.328 179.264 176.870 0.110 0.000 1.078 258 L CA 2.598 57.502 54.840 0.107 0.000 0.749 258 L CB -0.866 41.255 42.059 0.103 0.000 0.901 258 L HN 0.309 nan 8.230 nan 0.000 0.433 259 T N -0.329 114.281 114.554 0.093 0.000 3.025 259 T HA -0.031 4.319 4.350 -0.000 0.000 0.270 259 T C 1.538 176.340 174.700 0.168 0.000 1.126 259 T CA 0.944 63.114 62.100 0.117 0.000 1.105 259 T CB -0.245 68.662 68.868 0.066 0.000 0.884 259 T HN 0.509 nan 8.240 nan 0.000 0.522 260 A N -0.224 122.668 122.820 0.120 0.000 2.220 260 A HA 0.372 4.692 4.320 -0.000 0.000 0.211 260 A C 2.045 179.698 177.584 0.115 0.000 1.176 260 A CA 0.161 52.234 52.037 0.061 0.000 0.834 260 A CB 0.274 19.290 19.000 0.027 0.000 0.868 260 A HN 0.373 nan 8.150 nan 0.000 0.488 261 V N -0.962 119.076 119.914 0.206 0.000 2.911 261 V HA 0.209 4.329 4.120 -0.000 0.000 0.237 261 V C 0.922 177.193 176.094 0.294 0.000 1.156 261 V CA 0.808 63.240 62.300 0.221 0.000 1.180 261 V CB -0.122 31.789 31.823 0.147 0.000 0.932 261 V HN 0.480 nan 8.190 nan 0.000 0.483 262 R N 1.093 121.711 120.500 0.196 0.000 2.532 262 R HA 0.664 5.004 4.340 -0.000 0.000 0.295 262 R C -0.283 175.865 176.300 -0.254 0.000 0.968 262 R CA 0.162 56.247 56.100 -0.024 0.000 0.916 262 R CB 1.477 31.752 30.300 -0.042 0.000 1.124 262 R HN 0.230 nan 8.270 nan 0.000 0.463 263 A N 4.202 126.627 122.820 -0.658 0.000 3.168 263 A HA 0.271 4.591 4.320 -0.000 0.000 0.260 263 A C -0.727 176.631 177.584 -0.376 0.000 1.598 263 A CA -0.358 51.137 52.037 -0.904 0.000 1.285 263 A CB -0.451 17.826 19.000 -1.205 0.000 1.149 263 A HN 0.764 nan 8.150 nan 0.000 0.630 264 E N 0.059 120.114 120.200 -0.241 0.000 2.212 264 E HA 0.367 4.717 4.350 -0.000 0.000 0.268 264 E C -1.419 175.124 176.600 -0.095 0.000 0.902 264 E CA -0.819 55.530 56.400 -0.085 0.000 0.779 264 E CB 1.370 31.041 29.700 -0.048 0.000 1.172 264 E HN 0.532 nan 8.360 nan 0.000 0.409 265 Y N 2.147 122.438 120.300 -0.015 0.000 2.605 265 Y HA 0.098 4.648 4.550 0.000 0.000 0.336 265 Y C -1.965 173.945 175.900 0.017 0.000 1.111 265 Y CA -1.818 56.281 58.100 -0.001 0.000 1.422 265 Y CB -0.282 38.175 38.460 -0.005 0.000 1.193 265 Y HN 0.267 nan 8.280 nan 0.000 0.526 266 P HA 0.040 nan 4.420 nan 0.000 0.269 266 P C 0.343 177.703 177.300 0.100 0.000 1.209 266 P CA 0.118 63.266 63.100 0.080 0.000 0.776 266 P CB 0.835 32.559 31.700 0.041 0.000 0.876 267 L N 1.146 122.419 121.223 0.083 0.000 2.463 267 L HA 0.124 4.464 4.340 -0.000 0.000 0.219 267 L C 1.103 177.979 176.870 0.010 0.000 1.088 267 L CA 0.282 55.167 54.840 0.075 0.000 0.849 267 L CB -0.325 41.791 42.059 0.096 0.000 1.012 267 L HN 0.462 nan 8.230 nan 0.000 0.468 268 N N 2.333 121.027 118.700 -0.011 0.000 2.420 268 N HA 0.059 4.799 4.740 -0.000 0.000 0.262 268 N C -1.534 173.912 175.510 -0.108 0.000 1.144 268 N CA -1.245 51.764 53.050 -0.069 0.000 0.952 268 N CB 1.340 39.800 38.487 -0.044 0.000 1.081 268 N HN -0.078 nan 8.380 nan 0.000 0.480 269 P HA -0.124 nan 4.420 nan 0.000 0.228 269 P C -0.078 177.097 177.300 -0.208 0.000 1.151 269 P CA 1.137 64.095 63.100 -0.236 0.000 0.770 269 P CB 0.160 31.685 31.700 -0.291 0.000 0.786 270 H N -1.094 117.977 119.070 0.002 0.000 2.529 270 H HA 0.247 4.803 4.556 -0.000 0.000 0.277 270 H C 0.408 175.732 175.328 -0.006 0.000 1.004 270 H CA -0.249 55.797 56.048 -0.004 0.000 1.167 270 H CB 0.217 29.972 29.762 -0.011 0.000 1.445 270 H HN 0.008 nan 8.280 nan 0.000 0.554 271 V N 1.877 121.830 119.914 0.065 0.000 2.435 271 V HA 0.217 4.337 4.120 -0.000 0.000 0.290 271 V C 0.280 176.391 176.094 0.030 0.000 1.030 271 V CA -0.783 61.541 62.300 0.040 0.000 0.881 271 V CB 2.468 34.302 31.823 0.020 0.000 0.983 271 V HN -0.110 nan 8.190 nan 0.000 0.445 272 V N 3.677 123.605 119.914 0.024 0.000 2.370 272 V HA 0.358 4.478 4.120 -0.000 0.000 0.283 272 V C 0.483 176.582 176.094 0.008 0.000 1.023 272 V CA -0.259 62.050 62.300 0.016 0.000 0.857 272 V CB 1.745 33.576 31.823 0.014 0.000 0.985 272 V HN 0.923 nan 8.190 nan 0.000 0.443 273 S N 2.993 118.695 115.700 0.003 0.000 2.572 273 S HA 0.049 4.519 4.470 -0.000 0.000 0.279 273 S C 1.400 176.000 174.600 0.000 0.000 1.341 273 S CA 0.326 58.534 58.200 0.013 0.000 1.043 273 S CB 1.176 64.370 63.200 -0.009 0.000 0.887 273 S HN 0.911 nan 8.310 nan 0.000 0.516 274 T N 3.830 118.378 114.554 -0.010 0.000 3.085 274 T HA 0.189 4.539 4.350 -0.000 0.000 0.263 274 T C -0.108 174.401 174.700 -0.318 0.000 1.127 274 T CA 0.749 62.750 62.100 -0.164 0.000 1.103 274 T CB -0.391 68.337 68.868 -0.233 0.000 0.921 274 T HN 0.468 nan 8.240 nan 0.000 0.510 275 F N 1.121 121.012 119.950 -0.100 0.000 2.509 275 F HA 0.450 4.977 4.527 -0.001 0.000 0.334 275 F C 0.939 176.663 175.800 -0.126 0.000 1.060 275 F CA -1.349 56.574 58.000 -0.128 0.000 0.997 275 F CB 0.669 39.511 39.000 -0.263 0.000 1.271 275 F HN -0.270 nan 8.300 nan 0.000 0.488 276 N N 2.617 121.400 118.700 0.137 0.000 3.050 276 N HA 0.199 4.939 4.740 -0.000 0.000 0.289 276 N C -1.221 174.323 175.510 0.057 0.000 1.209 276 N CA 0.187 53.313 53.050 0.126 0.000 1.154 276 N CB -0.214 38.426 38.487 0.255 0.000 1.444 276 N HN 0.286 nan 8.380 nan 0.000 0.529 277 L N 1.297 122.482 121.223 -0.064 0.000 2.317 277 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 277 L C 0.941 177.802 176.870 -0.016 0.000 1.024 277 L CA -0.917 53.831 54.840 -0.154 0.000 0.810 277 L CB 1.605 43.341 42.059 -0.538 0.000 1.240 277 L HN 0.284 nan 8.230 nan 0.000 0.427 278 E N 2.453 122.695 120.200 0.070 0.000 2.342 278 E HA 0.393 4.743 4.350 -0.000 0.000 0.257 278 E C -2.558 174.116 176.600 0.123 0.000 1.150 278 E CA -2.163 54.269 56.400 0.054 0.000 0.926 278 E CB 0.094 29.775 29.700 -0.030 0.000 1.074 278 E HN 0.254 nan 8.360 nan 0.000 0.449 279 P HA 0.004 nan 4.420 nan 0.000 0.267 279 P C 0.540 177.889 177.300 0.083 0.000 1.205 279 P CA 0.131 63.278 63.100 0.079 0.000 0.765 279 P CB 0.414 32.135 31.700 0.035 0.000 0.828 280 I N 3.343 123.993 120.570 0.133 0.000 2.290 280 I HA -0.387 3.783 4.170 -0.000 0.000 0.253 280 I C 1.722 177.816 176.117 -0.039 0.000 1.112 280 I CA 1.940 63.254 61.300 0.024 0.000 1.377 280 I CB -0.071 37.979 38.000 0.084 0.000 1.060 280 I HN 0.390 nan 8.210 nan 0.000 0.428 281 A N 0.305 123.125 122.820 -0.001 0.000 1.972 281 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 281 A C 2.119 179.687 177.584 -0.028 0.000 1.169 281 A CA 1.323 53.355 52.037 -0.009 0.000 0.635 281 A CB -0.378 18.623 19.000 0.001 0.000 0.810 281 A HN 0.325 nan 8.150 nan 0.000 0.446 282 K N 0.090 120.469 120.400 -0.035 0.000 2.362 282 K HA 0.067 4.387 4.320 -0.000 0.000 0.200 282 K C 1.584 178.132 176.600 -0.087 0.000 1.046 282 K CA 0.523 56.782 56.287 -0.047 0.000 0.952 282 K CB -0.498 31.977 32.500 -0.042 0.000 0.753 282 K HN 0.567 nan 8.250 nan 0.000 0.466 283 L N 0.519 121.661 121.223 -0.135 0.000 2.217 283 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 283 L C 0.121 176.937 176.870 -0.090 0.000 1.107 283 L CA 0.471 55.206 54.840 -0.174 0.000 0.783 283 L CB -0.508 41.381 42.059 -0.284 0.000 0.919 283 L HN 0.293 nan 8.230 nan 0.000 0.442 284 E N -0.122 120.040 120.200 -0.062 0.000 2.246 284 E HA -0.193 4.157 4.350 -0.000 0.000 0.211 284 E C 0.089 176.661 176.600 -0.047 0.000 1.278 284 E CA 0.065 56.446 56.400 -0.033 0.000 0.694 284 E CB -0.853 28.843 29.700 -0.007 0.000 1.166 284 E HN 0.491 nan 8.360 nan 0.000 0.370 285 A N 2.009 124.800 122.820 -0.048 0.000 2.388 285 A HA 0.460 4.780 4.320 -0.000 0.000 0.257 285 A C -1.628 175.946 177.584 -0.018 0.000 1.095 285 A CA -1.009 51.000 52.037 -0.046 0.000 0.791 285 A CB 0.305 19.278 19.000 -0.045 0.000 1.029 285 A HN 0.121 nan 8.150 nan 0.000 0.489 286 P HA 0.098 nan 4.420 nan 0.000 0.271 286 P C -0.818 176.492 177.300 0.016 0.000 1.218 286 P CA -0.172 62.916 63.100 -0.020 0.000 0.780 286 P CB 0.648 32.319 31.700 -0.047 0.000 0.901 287 Q N 1.021 120.831 119.800 0.017 0.000 2.279 287 Q HA 0.476 4.816 4.340 -0.000 0.000 0.256 287 Q C -1.060 174.956 176.000 0.027 0.000 0.937 287 Q CA -0.512 55.310 55.803 0.032 0.000 0.933 287 Q CB 0.903 29.651 28.738 0.017 0.000 1.189 287 Q HN 0.334 nan 8.270 nan 0.000 0.417 288 V N 3.275 123.217 119.914 0.046 0.000 2.888 288 V HA 0.607 4.727 4.120 -0.000 0.000 0.309 288 V C -0.742 175.383 176.094 0.051 0.000 1.114 288 V CA -0.370 61.953 62.300 0.037 0.000 0.940 288 V CB 2.437 34.276 31.823 0.028 0.000 1.021 288 V HN 0.998 nan 8.190 nan 0.000 0.426 289 S N 5.276 121.001 115.700 0.042 0.000 2.614 289 S HA 0.778 5.248 4.470 -0.000 0.000 0.265 289 S C 0.462 175.096 174.600 0.057 0.000 1.303 289 S CA -0.007 58.223 58.200 0.051 0.000 1.000 289 S CB 1.290 64.516 63.200 0.043 0.000 0.935 289 S HN 2.062 nan 8.310 nan 0.000 0.551 290 A N 1.569 124.428 122.820 0.065 0.000 2.483 290 A HA 0.445 4.765 4.320 -0.000 0.000 0.238 290 A C 0.717 178.326 177.584 0.042 0.000 1.070 290 A CA -0.312 51.757 52.037 0.053 0.000 0.770 290 A CB -0.661 18.369 19.000 0.051 0.000 1.008 290 A HN 0.841 nan 8.150 nan 0.000 0.497 291 T N 2.045 116.618 114.554 0.033 0.000 2.884 291 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 291 T C 0.838 175.557 174.700 0.032 0.000 0.998 291 T CA 0.481 62.600 62.100 0.031 0.000 1.124 291 T CB 0.524 69.408 68.868 0.026 0.000 0.931 291 T HN 0.954 nan 8.240 nan 0.000 0.531 292 T N -0.747 113.829 114.554 0.036 0.000 2.923 292 T HA 0.414 4.764 4.350 -0.000 0.000 0.281 292 T C 1.565 176.287 174.700 0.037 0.000 0.995 292 T CA -0.940 61.181 62.100 0.035 0.000 0.985 292 T CB 0.793 69.682 68.868 0.035 0.000 1.114 292 T HN 0.153 nan 8.240 nan 0.000 0.548 293 V N 1.215 121.149 119.914 0.033 0.000 2.255 293 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 293 V C 2.967 179.085 176.094 0.040 0.000 1.051 293 V CA 2.437 64.757 62.300 0.033 0.000 1.018 293 V CB -1.201 30.638 31.823 0.027 0.000 0.641 293 V HN 1.003 nan 8.190 nan 0.000 0.445 294 S N -1.029 114.693 115.700 0.038 0.000 2.453 294 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 294 S C 1.880 176.525 174.600 0.076 0.000 1.005 294 S CA 0.941 59.166 58.200 0.043 0.000 0.949 294 S CB -0.192 63.020 63.200 0.020 0.000 0.774 294 S HN 0.673 nan 8.310 nan 0.000 0.510 295 E N 1.084 121.330 120.200 0.076 0.000 2.150 295 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 295 E C 1.887 178.546 176.600 0.100 0.000 0.985 295 E CA 0.823 57.289 56.400 0.110 0.000 0.814 295 E CB 0.041 29.786 29.700 0.075 0.000 0.752 295 E HN 0.413 nan 8.360 nan 0.000 0.466 296 K N 0.441 120.882 120.400 0.069 0.000 2.167 296 K HA -0.135 4.184 4.320 -0.000 0.000 0.203 296 K C 2.058 178.697 176.600 0.065 0.000 1.052 296 K CA 1.093 57.413 56.287 0.055 0.000 0.956 296 K CB 0.094 32.622 32.500 0.045 0.000 0.735 296 K HN -0.040 nan 8.250 nan 0.000 0.451 297 E N 0.767 121.014 120.200 0.079 0.000 2.072 297 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 297 E C 1.968 178.641 176.600 0.123 0.000 0.985 297 E CA 1.407 57.856 56.400 0.081 0.000 0.801 297 E CB -0.152 29.588 29.700 0.067 0.000 0.750 297 E HN 0.309 nan 8.360 nan 0.000 0.452 298 H N 0.213 119.293 119.070 0.017 0.000 2.290 298 H HA 0.011 4.567 4.556 -0.000 0.000 0.298 298 H C 1.793 177.132 175.328 0.018 0.000 1.087 298 H CA 2.468 58.525 56.048 0.015 0.000 1.291 298 H CB -0.774 28.994 29.762 0.011 0.000 1.369 298 H HN 0.237 nan 8.280 nan 0.000 0.492 299 A N -0.595 122.184 122.820 -0.068 0.000 1.933 299 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 299 A C 2.576 180.140 177.584 -0.033 0.000 1.175 299 A CA 2.156 54.112 52.037 -0.134 0.000 0.628 299 A CB -1.082 17.866 19.000 -0.088 0.000 0.814 299 A HN 0.589 nan 8.150 nan 0.000 0.444 300 T N -0.143 114.424 114.554 0.021 0.000 2.720 300 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 300 T C 2.011 176.737 174.700 0.044 0.000 1.037 300 T CA 1.598 63.724 62.100 0.044 0.000 1.144 300 T CB -0.257 68.642 68.868 0.052 0.000 0.864 300 T HN 0.522 nan 8.240 nan 0.000 0.444 301 R N 0.410 120.941 120.500 0.053 0.000 2.115 301 R HA 0.129 4.469 4.340 -0.000 0.000 0.226 301 R C 2.467 178.792 176.300 0.043 0.000 1.100 301 R CA 0.701 56.836 56.100 0.057 0.000 0.980 301 R CB -0.491 29.860 30.300 0.084 0.000 0.875 301 R HN 0.375 nan 8.270 nan 0.000 0.445 302 L N 0.688 121.921 121.223 0.017 0.000 2.056 302 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 302 L C 2.373 179.253 176.870 0.016 0.000 1.078 302 L CA 1.170 56.008 54.840 -0.004 0.000 0.749 302 L CB -0.367 41.645 42.059 -0.079 0.000 0.901 302 L HN 0.200 nan 8.230 nan 0.000 0.433 303 L N -0.493 120.749 121.223 0.032 0.000 2.127 303 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 303 L C 2.454 179.353 176.870 0.049 0.000 1.089 303 L CA 1.291 56.170 54.840 0.066 0.000 0.757 303 L CB -0.391 41.729 42.059 0.102 0.000 0.899 303 L HN 0.349 nan 8.230 nan 0.000 0.434 304 E N -0.545 119.678 120.200 0.038 0.000 2.072 304 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 304 E C 2.179 178.792 176.600 0.020 0.000 0.982 304 E CA 0.730 57.148 56.400 0.029 0.000 0.803 304 E CB -0.024 29.694 29.700 0.029 0.000 0.755 304 E HN 0.522 nan 8.360 nan 0.000 0.453 305 Q N -0.057 119.755 119.800 0.021 0.000 2.226 305 Q HA -0.086 4.253 4.340 -0.000 0.000 0.204 305 Q C 1.827 177.829 176.000 0.004 0.000 0.975 305 Q CA 1.109 56.921 55.803 0.015 0.000 0.866 305 Q CB 0.038 28.789 28.738 0.022 0.000 0.915 305 Q HN 0.177 nan 8.270 nan 0.000 0.440 306 A N -0.611 122.211 122.820 0.003 0.000 2.218 306 A HA 0.306 4.626 4.320 -0.000 0.000 0.209 306 A C 1.485 179.057 177.584 -0.020 0.000 1.168 306 A CA 0.794 52.822 52.037 -0.016 0.000 0.804 306 A CB 0.034 19.021 19.000 -0.021 0.000 0.834 306 A HN 0.432 nan 8.150 nan 0.000 0.482 307 G N -1.347 107.450 108.800 -0.005 0.000 2.175 307 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 307 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 307 G C 0.667 175.569 174.900 0.004 0.000 0.982 307 G CA 0.453 45.548 45.100 -0.007 0.000 0.641 307 G HN 0.391 nan 8.290 nan 0.000 0.527 308 M N -0.259 119.356 119.600 0.025 0.000 2.568 308 M HA 0.341 4.821 4.480 -0.000 0.000 0.226 308 M C 0.809 177.129 176.300 0.034 0.000 1.148 308 M CA 0.922 56.250 55.300 0.047 0.000 1.007 308 M CB 0.345 33.009 32.600 0.107 0.000 1.651 308 M HN 0.330 nan 8.290 nan 0.000 0.488 309 K N 0.000 120.414 120.400 0.023 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.298 56.287 0.019 0.000 0.838 309 K CB 0.000 32.520 32.500 0.033 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543