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 1gq7_1_C DATA FIRST_RESID 9 DATA SEQUENCE SPRYAQIPTF MRLPHDPQPR GYDVVVIGAP YDGGTSYRPG ARFGPQAIRS DATA SEQUENCE ESGLIHGVGI DRGPGTFDLI NCVDAGDINL TPFDMNIAID TAQSHLSGLL DATA SEQUENCE KANAAFLMIG GDHSLTVAAL RAVAEQHGPL AVVHLDAHSD TNPAFYGGRY DATA SEQUENCE HHGTPFRHGI DEKLIDPAAM VQIGIRGHNP KPDSLDYARG HGVRVVTADE DATA SEQUENCE FGELGVGGTA DLIREKVGQR PVYVSVDIDV VDPAFAPGTG TPAPGGLLSR DATA SEQUENCE EVLALLRCVG DLKPVGFDVM EVSPLYDHGG ITSILATEIG AELLYQYARA DATA SEQUENCE H 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.505 174.600 -0.158 0.000 1.055 9 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 9 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 10 P HA 0.198 nan 4.420 nan 0.000 0.264 10 P C 0.222 177.239 177.300 -0.472 0.000 1.183 10 P CA -0.182 62.615 63.100 -0.504 0.000 0.763 10 P CB 0.694 31.809 31.700 -0.975 0.000 0.807 11 R N 1.244 121.545 120.500 -0.333 0.000 2.280 11 R HA -0.079 4.262 4.340 0.002 0.000 0.207 11 R C 1.359 177.603 176.300 -0.092 0.000 1.043 11 R CA 1.062 57.082 56.100 -0.134 0.000 1.006 11 R CB -0.452 29.856 30.300 0.014 0.000 0.885 11 R HN 0.662 nan 8.270 nan 0.000 0.467 12 Y N -2.378 117.930 120.300 0.013 0.000 2.457 12 Y HA 0.508 5.059 4.550 0.002 0.000 0.263 12 Y C 0.452 176.355 175.900 0.004 0.000 1.164 12 Y CA -1.147 56.956 58.100 0.006 0.000 1.274 12 Y CB -0.102 38.360 38.460 0.003 0.000 1.097 12 Y HN -0.161 nan 8.280 nan 0.000 0.523 13 A N 0.688 123.406 122.820 -0.170 0.000 2.295 13 A HA 0.718 5.039 4.320 0.002 0.000 0.318 13 A C -0.498 177.067 177.584 -0.033 0.000 1.134 13 A CA -0.501 51.496 52.037 -0.067 0.000 0.827 13 A CB 0.512 19.416 19.000 -0.160 0.000 1.136 13 A HN 0.341 nan 8.150 nan 0.000 0.493 14 Q N -0.648 119.150 119.800 -0.003 0.000 3.236 14 Q HA -0.128 4.213 4.340 0.002 0.000 0.024 14 Q C -0.497 175.506 176.000 0.004 0.000 1.713 14 Q CA 0.232 56.033 55.803 -0.003 0.000 0.236 14 Q CB -0.849 27.880 28.738 -0.015 0.000 0.735 14 Q HN 0.782 nan 8.270 nan 0.000 0.322 15 I N 3.024 123.592 120.570 -0.002 0.000 2.741 15 I HA 0.016 4.187 4.170 0.002 0.000 0.288 15 I C -1.173 174.934 176.117 -0.015 0.000 1.192 15 I CA -0.842 60.450 61.300 -0.012 0.000 1.426 15 I CB -0.901 37.080 38.000 -0.032 0.000 1.367 15 I HN 0.403 nan 8.210 nan 0.000 0.563 16 P HA 0.168 nan 4.420 nan 0.000 0.271 16 P C -0.392 176.906 177.300 -0.003 0.000 1.226 16 P CA -0.052 63.050 63.100 0.004 0.000 0.765 16 P CB 0.667 32.380 31.700 0.021 0.000 0.835 17 T N -0.162 114.400 114.554 0.014 0.000 2.916 17 T HA 0.422 4.773 4.350 0.002 0.000 0.292 17 T C -0.310 174.450 174.700 0.100 0.000 1.064 17 T CA -0.898 61.229 62.100 0.045 0.000 1.011 17 T CB 0.870 69.760 68.868 0.036 0.000 1.152 17 T HN 0.153 nan 8.240 nan 0.000 0.510 18 F N 3.338 123.295 119.950 0.012 0.000 2.571 18 F HA 0.257 4.784 4.527 0.001 0.000 0.390 18 F C 1.464 177.301 175.800 0.061 0.000 1.043 18 F CA -0.190 57.833 58.000 0.038 0.000 1.164 18 F CB -0.573 38.453 39.000 0.044 0.000 1.049 18 F HN 0.774 nan 8.300 nan 0.000 0.552 19 M N 5.405 124.708 119.600 -0.494 0.000 2.503 19 M HA -0.389 4.092 4.480 0.002 0.000 0.199 19 M C 0.748 177.021 176.300 -0.045 0.000 0.466 19 M CA 1.091 56.222 55.300 -0.282 0.000 0.510 19 M CB -1.372 31.084 32.600 -0.239 0.000 1.858 19 M HN 0.782 nan 8.290 nan 0.000 0.799 20 R N -2.005 118.471 120.500 -0.039 0.000 3.758 20 R HA -0.173 4.168 4.340 0.002 0.000 0.299 20 R C -0.189 176.086 176.300 -0.042 0.000 1.182 20 R CA 0.758 56.850 56.100 -0.013 0.000 0.809 20 R CB -2.082 28.224 30.300 0.010 0.000 1.249 20 R HN 0.554 nan 8.270 nan 0.000 0.497 21 L N 0.650 121.828 121.223 -0.075 0.000 2.472 21 L HA 0.219 4.560 4.340 0.002 0.000 0.260 21 L C -1.513 175.319 176.870 -0.063 0.000 1.209 21 L CA -1.668 53.072 54.840 -0.166 0.000 0.817 21 L CB 0.147 42.089 42.059 -0.195 0.000 1.106 21 L HN -0.189 nan 8.230 nan 0.000 0.479 22 P HA 0.047 nan 4.420 nan 0.000 0.272 22 P C -1.292 176.030 177.300 0.037 0.000 1.230 22 P CA -0.026 63.074 63.100 -0.000 0.000 0.788 22 P CB 0.414 32.117 31.700 0.006 0.000 0.949 23 H N 1.217 120.264 119.070 -0.037 0.000 2.457 23 H HA 0.536 5.093 4.556 0.002 0.000 0.335 23 H C -1.162 174.145 175.328 -0.035 0.000 1.115 23 H CA -0.235 55.790 56.048 -0.038 0.000 1.219 23 H CB 0.681 30.435 29.762 -0.014 0.000 1.471 23 H HN 0.145 nan 8.280 nan 0.000 0.491 24 D N 6.175 126.205 120.400 -0.617 0.000 2.333 24 D HA 0.103 4.744 4.640 0.002 0.000 0.225 24 D C -2.226 173.820 176.300 -0.424 0.000 1.345 24 D CA -1.453 52.269 54.000 -0.465 0.000 0.971 24 D CB 1.863 42.532 40.800 -0.218 0.000 1.451 24 D HN 0.383 nan 8.370 nan 0.000 0.561 25 P HA -0.077 nan 4.420 nan 0.000 0.222 25 P C 0.376 177.632 177.300 -0.072 0.000 1.147 25 P CA 1.040 64.043 63.100 -0.161 0.000 0.790 25 P CB 0.348 31.998 31.700 -0.083 0.000 0.780 26 Q N 0.735 120.485 119.800 -0.084 0.000 2.943 26 Q HA 0.394 4.735 4.340 0.002 0.000 0.327 26 Q C -2.495 173.499 176.000 -0.009 0.000 0.937 26 Q CA -1.860 53.917 55.803 -0.044 0.000 0.914 26 Q CB -0.155 28.560 28.738 -0.038 0.000 1.339 26 Q HN 0.312 nan 8.270 nan 0.000 0.417 27 P HA 0.582 nan 4.420 nan 0.000 0.271 27 P C -0.300 177.109 177.300 0.183 0.000 1.216 27 P CA 0.314 63.461 63.100 0.078 0.000 0.776 27 P CB 0.926 32.559 31.700 -0.111 0.000 0.881 28 R N 0.479 121.168 120.500 0.316 0.000 2.522 28 R HA 0.598 4.939 4.340 0.002 0.000 0.283 28 R C 0.639 176.994 176.300 0.091 0.000 1.074 28 R CA -0.134 56.069 56.100 0.171 0.000 0.925 28 R CB 0.358 30.703 30.300 0.074 0.000 1.205 28 R HN 0.844 nan 8.270 nan 0.000 0.436 29 G N 0.174 109.009 108.800 0.059 0.000 2.157 29 G HA2 -0.196 3.764 3.960 0.002 0.000 0.239 29 G HA3 -0.196 3.764 3.960 0.002 0.000 0.239 29 G C -0.139 174.684 174.900 -0.127 0.000 0.982 29 G CA 0.423 45.479 45.100 -0.074 0.000 0.650 29 G HN 0.910 nan 8.290 nan 0.000 0.527 30 Y N 0.746 121.064 120.300 0.031 0.000 2.374 30 Y HA 0.493 5.045 4.550 0.002 0.000 0.322 30 Y C 1.516 177.446 175.900 0.050 0.000 1.275 30 Y CA -0.364 57.761 58.100 0.041 0.000 1.307 30 Y CB 0.673 39.156 38.460 0.037 0.000 1.282 30 Y HN -0.018 nan 8.280 nan 0.000 0.509 31 D N 0.088 120.631 120.400 0.238 0.000 2.120 31 D HA 0.014 4.655 4.640 0.002 0.000 0.202 31 D C -0.403 175.925 176.300 0.046 0.000 0.972 31 D CA 1.409 55.514 54.000 0.176 0.000 0.837 31 D CB 0.272 41.224 40.800 0.254 0.000 0.989 31 D HN 0.139 nan 8.370 nan 0.000 0.469 32 V N 1.618 121.561 119.914 0.049 0.000 2.623 32 V HA 0.271 4.392 4.120 0.002 0.000 0.304 32 V C -0.200 175.927 176.094 0.054 0.000 1.054 32 V CA -0.815 61.462 62.300 -0.037 0.000 0.882 32 V CB 2.664 34.412 31.823 -0.124 0.000 1.002 32 V HN -0.222 nan 8.190 nan 0.000 0.424 33 V N 5.068 125.024 119.914 0.070 0.000 2.435 33 V HA 0.438 4.558 4.120 0.002 0.000 0.290 33 V C -0.014 176.119 176.094 0.066 0.000 1.030 33 V CA -0.670 61.649 62.300 0.031 0.000 0.881 33 V CB 1.927 33.779 31.823 0.048 0.000 0.983 33 V HN 0.625 nan 8.190 nan 0.000 0.445 34 V N 6.412 126.329 119.914 0.005 0.000 2.406 34 V HA 0.436 4.557 4.120 0.002 0.000 0.272 34 V C -0.190 175.871 176.094 -0.056 0.000 1.043 34 V CA -0.214 62.060 62.300 -0.044 0.000 0.915 34 V CB 1.215 32.986 31.823 -0.087 0.000 0.988 34 V HN 0.697 nan 8.190 nan 0.000 0.466 35 I N 4.232 124.751 120.570 -0.085 0.000 2.498 35 I HA 0.798 4.969 4.170 0.002 0.000 0.290 35 I C 0.460 176.482 176.117 -0.159 0.000 1.032 35 I CA 0.028 61.249 61.300 -0.133 0.000 1.073 35 I CB 1.805 39.681 38.000 -0.207 0.000 1.251 35 I HN 0.622 nan 8.210 nan 0.000 0.426 36 G N 5.467 114.181 108.800 -0.144 0.000 2.377 36 G HA2 0.640 4.600 3.960 0.002 0.000 0.299 36 G HA3 0.640 4.600 3.960 0.002 0.000 0.299 36 G C -0.949 173.856 174.900 -0.159 0.000 1.150 36 G CA -0.340 44.687 45.100 -0.123 0.000 0.847 36 G HN 0.956 nan 8.290 nan 0.000 0.501 37 A N 3.855 126.603 122.820 -0.119 0.000 2.978 37 A HA 0.624 4.945 4.320 0.002 0.000 0.341 37 A C -2.316 175.239 177.584 -0.049 0.000 1.105 37 A CA -1.317 50.650 52.037 -0.115 0.000 0.819 37 A CB 1.130 20.064 19.000 -0.109 0.000 1.080 37 A HN 0.459 nan 8.150 nan 0.000 0.476 38 P HA 0.155 nan 4.420 nan 0.000 0.256 38 P C -1.171 176.105 177.300 -0.039 0.000 1.688 38 P CA 0.514 63.568 63.100 -0.077 0.000 1.162 38 P CB -0.629 31.006 31.700 -0.109 0.000 1.870 39 Y N 2.744 122.940 120.300 -0.172 0.000 2.519 39 Y HA 0.351 4.902 4.550 0.002 0.000 0.336 39 Y C -0.874 174.948 175.900 -0.130 0.000 1.089 39 Y CA -0.859 57.138 58.100 -0.171 0.000 1.025 39 Y CB 1.963 40.332 38.460 -0.152 0.000 1.318 39 Y HN 0.102 nan 8.280 nan 0.000 0.452 40 D N 1.181 121.095 120.400 -0.811 0.000 2.594 40 D HA 0.191 4.832 4.640 0.002 0.000 0.256 40 D C 1.400 177.222 176.300 -0.797 0.000 1.393 40 D CA 0.327 53.952 54.000 -0.626 0.000 0.797 40 D CB 0.279 40.889 40.800 -0.317 0.000 1.110 40 D HN 0.751 nan 8.370 nan 0.000 0.495 41 G N 0.524 108.397 108.800 -1.545 0.000 2.527 41 G HA2 -0.070 3.891 3.960 0.002 0.000 0.219 41 G HA3 -0.070 3.891 3.960 0.002 0.000 0.219 41 G C 1.303 176.004 174.900 -0.333 0.000 1.117 41 G CA 0.579 45.193 45.100 -0.810 0.000 0.759 41 G HN 0.436 nan 8.290 nan 0.000 0.556 42 G N -0.064 108.551 108.800 -0.309 0.000 3.088 42 G HA2 0.232 4.193 3.960 0.002 0.000 0.217 42 G HA3 0.232 4.193 3.960 0.002 0.000 0.217 42 G C 0.899 175.589 174.900 -0.350 0.000 1.159 42 G CA 0.573 45.626 45.100 -0.078 0.000 0.760 42 G HN 0.515 nan 8.290 nan 0.000 0.550 43 T N -0.367 113.908 114.554 -0.465 0.000 2.888 43 T HA 0.339 4.690 4.350 0.002 0.000 0.301 43 T C 1.455 175.897 174.700 -0.431 0.000 1.001 43 T CA 0.386 62.071 62.100 -0.692 0.000 1.147 43 T CB 1.666 70.350 68.868 -0.306 0.000 0.931 43 T HN 0.156 nan 8.240 nan 0.000 0.541 44 S N 1.590 117.066 115.700 -0.373 0.000 2.503 44 S HA 0.114 4.585 4.470 0.002 0.000 0.215 44 S C 0.842 175.528 174.600 0.143 0.000 1.003 44 S CA -0.425 57.785 58.200 0.016 0.000 0.910 44 S CB -0.466 62.852 63.200 0.197 0.000 0.790 44 S HN 0.800 nan 8.310 nan 0.000 0.514 45 Y N 1.854 122.142 120.300 -0.020 0.000 2.941 45 Y HA 0.504 5.054 4.550 0.001 0.000 0.133 45 Y C 0.041 175.922 175.900 -0.031 0.000 0.874 45 Y CA -0.792 57.301 58.100 -0.012 0.000 1.843 45 Y CB 0.083 38.543 38.460 -0.000 0.000 1.233 45 Y HN -0.025 nan 8.280 nan 0.000 0.325 46 R N 2.830 123.326 120.500 -0.007 0.000 2.298 46 R HA 0.261 4.602 4.340 0.002 0.000 0.310 46 R C -2.388 173.899 176.300 -0.021 0.000 1.068 46 R CA -1.642 54.396 56.100 -0.104 0.000 0.957 46 R CB 0.488 30.594 30.300 -0.323 0.000 1.003 46 R HN 0.263 nan 8.270 nan 0.000 0.454 47 P HA 0.253 nan 4.420 nan 0.000 0.306 47 P C 0.242 177.612 177.300 0.116 0.000 1.309 47 P CA -0.150 62.954 63.100 0.007 0.000 0.759 47 P CB 0.963 32.650 31.700 -0.022 0.000 1.314 48 G N -1.839 107.004 108.800 0.073 0.000 2.253 48 G HA2 -0.212 3.749 3.960 0.002 0.000 0.209 48 G HA3 -0.212 3.749 3.960 0.002 0.000 0.209 48 G C 1.114 176.090 174.900 0.126 0.000 0.997 48 G CA 0.514 45.725 45.100 0.185 0.000 0.640 48 G HN 0.677 nan 8.290 nan 0.000 0.496 49 A N 1.190 124.030 122.820 0.034 0.000 2.178 49 A HA 0.130 4.451 4.320 0.002 0.000 0.218 49 A C 2.188 179.736 177.584 -0.059 0.000 1.157 49 A CA 2.085 54.134 52.037 0.021 0.000 0.689 49 A CB -0.553 18.454 19.000 0.012 0.000 0.787 49 A HN 1.002 nan 8.150 nan 0.000 0.465 50 R N -1.780 118.597 120.500 -0.205 0.000 2.241 50 R HA -0.050 4.291 4.340 0.002 0.000 0.224 50 R C 0.633 176.682 176.300 -0.418 0.000 1.101 50 R CA 1.520 57.406 56.100 -0.357 0.000 0.995 50 R CB -0.502 29.466 30.300 -0.554 0.000 0.870 50 R HN 0.399 nan 8.270 nan 0.000 0.463 51 F N 0.900 120.850 119.950 0.001 0.000 2.727 51 F HA 0.384 4.912 4.527 0.001 0.000 0.302 51 F C 2.284 178.096 175.800 0.020 0.000 1.097 51 F CA 0.041 58.045 58.000 0.006 0.000 1.330 51 F CB 0.138 39.142 39.000 0.005 0.000 1.084 51 F HN 0.123 nan 8.300 nan 0.000 0.578 52 G N 1.821 110.702 108.800 0.136 0.000 2.491 52 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 52 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 52 G C -0.526 174.431 174.900 0.096 0.000 1.180 52 G CA 0.892 46.058 45.100 0.111 0.000 0.774 52 G HN 0.212 nan 8.290 nan 0.000 0.562 53 P HA -0.140 nan 4.420 nan 0.000 0.216 53 P C 1.860 179.212 177.300 0.085 0.000 1.153 53 P CA 1.711 64.843 63.100 0.052 0.000 0.858 53 P CB -0.078 31.626 31.700 0.008 0.000 0.789 54 Q N -0.589 119.271 119.800 0.101 0.000 2.050 54 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 54 Q C 2.052 178.114 176.000 0.103 0.000 0.980 54 Q CA 1.938 57.805 55.803 0.107 0.000 0.840 54 Q CB -0.685 28.145 28.738 0.154 0.000 0.898 54 Q HN 0.094 nan 8.270 nan 0.000 0.424 55 A N 0.670 123.559 122.820 0.116 0.000 1.898 55 A HA -0.150 4.171 4.320 0.002 0.000 0.216 55 A C 2.007 179.649 177.584 0.096 0.000 1.181 55 A CA 1.300 53.392 52.037 0.092 0.000 0.620 55 A CB -0.667 18.391 19.000 0.097 0.000 0.819 55 A HN 0.492 nan 8.150 nan 0.000 0.442 56 I N -0.893 119.750 120.570 0.121 0.000 2.226 56 I HA -0.280 3.891 4.170 0.002 0.000 0.245 56 I C 2.805 179.030 176.117 0.180 0.000 1.100 56 I CA 1.371 62.766 61.300 0.159 0.000 1.374 56 I CB -0.339 37.776 38.000 0.191 0.000 1.057 56 I HN 0.300 nan 8.210 nan 0.000 0.413 57 R N -0.017 120.590 120.500 0.177 0.000 2.081 57 R HA -0.160 4.181 4.340 0.002 0.000 0.235 57 R C 2.565 178.912 176.300 0.078 0.000 1.131 57 R CA 1.651 57.846 56.100 0.159 0.000 0.960 57 R CB -0.490 29.887 30.300 0.128 0.000 0.856 57 R HN 0.279 nan 8.270 nan 0.000 0.436 58 S N 0.749 116.490 115.700 0.068 0.000 2.359 58 S HA -0.156 4.315 4.470 0.002 0.000 0.224 58 S C 1.658 176.281 174.600 0.039 0.000 1.035 58 S CA 1.324 59.553 58.200 0.048 0.000 1.018 58 S CB -0.005 63.221 63.200 0.043 0.000 0.876 58 S HN 0.256 nan 8.310 nan 0.000 0.448 59 E N 1.041 121.263 120.200 0.038 0.000 2.371 59 E HA 0.027 4.378 4.350 0.002 0.000 0.194 59 E C 2.132 178.726 176.600 -0.011 0.000 1.012 59 E CA 0.773 57.186 56.400 0.021 0.000 0.860 59 E CB -0.328 29.389 29.700 0.028 0.000 0.811 59 E HN 0.756 nan 8.360 nan 0.000 0.502 60 S N 0.122 115.802 115.700 -0.034 0.000 2.537 60 S HA -0.050 4.420 4.470 0.002 0.000 0.240 60 S C 2.012 176.536 174.600 -0.127 0.000 0.981 60 S CA 0.797 58.912 58.200 -0.142 0.000 0.948 60 S CB -0.514 62.506 63.200 -0.300 0.000 0.759 60 S HN 0.249 nan 8.310 nan 0.000 0.531 61 G N 1.785 110.556 108.800 -0.048 0.000 2.448 61 G HA2 -0.055 3.906 3.960 0.002 0.000 0.219 61 G HA3 -0.055 3.906 3.960 0.002 0.000 0.219 61 G C 1.246 176.133 174.900 -0.022 0.000 1.127 61 G CA 0.751 45.845 45.100 -0.010 0.000 0.766 61 G HN 0.580 nan 8.290 nan 0.000 0.552 62 L N 0.326 121.507 121.223 -0.069 0.000 2.395 62 L HA 0.197 4.538 4.340 0.002 0.000 0.218 62 L C 0.294 176.957 176.870 -0.345 0.000 1.130 62 L CA 0.075 54.835 54.840 -0.133 0.000 0.826 62 L CB -0.003 42.008 42.059 -0.081 0.000 0.941 62 L HN 0.068 nan 8.230 nan 0.000 0.451 63 I N -0.317 120.066 120.570 -0.312 0.000 2.339 63 I HA 0.273 4.444 4.170 0.002 0.000 0.290 63 I C 0.125 176.056 176.117 -0.311 0.000 0.994 63 I CA -0.381 60.697 61.300 -0.370 0.000 1.191 63 I CB 0.707 38.566 38.000 -0.233 0.000 1.343 63 I HN 0.030 nan 8.210 nan 0.000 0.458 64 H N 3.890 122.926 119.070 -0.057 0.000 2.669 64 H HA 0.460 5.017 4.556 0.001 0.000 0.318 64 H C 1.041 176.294 175.328 -0.124 0.000 1.429 64 H CA -0.680 55.351 56.048 -0.028 0.000 1.460 64 H CB 0.629 30.380 29.762 -0.019 0.000 1.784 64 H HN 0.647 nan 8.280 nan 0.000 0.750 65 G N -0.120 108.646 108.800 -0.056 0.000 2.744 65 G HA2 0.056 4.017 3.960 0.002 0.000 0.211 65 G HA3 0.056 4.017 3.960 0.002 0.000 0.211 65 G C 0.120 174.890 174.900 -0.217 0.000 1.146 65 G CA -0.035 44.815 45.100 -0.416 0.000 0.787 65 G HN 0.290 nan 8.290 nan 0.000 0.534 66 V N 2.368 122.238 119.914 -0.073 0.000 2.403 66 V HA 0.418 4.539 4.120 0.002 0.000 0.265 66 V C 1.468 177.507 176.094 -0.091 0.000 1.034 66 V CA -0.132 62.130 62.300 -0.062 0.000 1.036 66 V CB 0.055 31.873 31.823 -0.009 0.000 1.032 66 V HN 0.235 nan 8.190 nan 0.000 0.478 67 G N 5.084 113.771 108.800 -0.188 0.000 2.608 67 G HA2 0.428 4.389 3.960 0.002 0.000 0.212 67 G HA3 0.428 4.389 3.960 0.002 0.000 0.212 67 G C -0.119 174.704 174.900 -0.128 0.000 1.572 67 G CA -0.525 44.450 45.100 -0.207 0.000 1.064 67 G HN 0.564 nan 8.290 nan 0.000 0.556 68 I N -0.026 120.467 120.570 -0.129 0.000 2.447 68 I HA 0.243 4.414 4.170 0.002 0.000 0.287 68 I C -0.746 175.326 176.117 -0.074 0.000 1.023 68 I CA -0.341 60.912 61.300 -0.078 0.000 1.083 68 I CB 2.096 40.060 38.000 -0.059 0.000 1.245 68 I HN 0.417 nan 8.210 nan 0.000 0.434 69 D N 2.356 122.726 120.400 -0.050 0.000 3.012 69 D HA -0.200 4.441 4.640 0.002 0.000 0.222 69 D C 0.498 176.775 176.300 -0.038 0.000 1.167 69 D CA 1.392 55.372 54.000 -0.034 0.000 0.854 69 D CB -0.954 39.830 40.800 -0.027 0.000 1.107 69 D HN 0.753 nan 8.370 nan 0.000 0.421 70 R N 0.568 121.026 120.500 -0.070 0.000 2.603 70 R HA 0.835 5.176 4.340 0.002 0.000 0.225 70 R C 1.445 177.744 176.300 -0.002 0.000 1.300 70 R CA 0.194 56.251 56.100 -0.072 0.000 1.075 70 R CB -0.537 29.600 30.300 -0.272 0.000 1.663 70 R HN 0.116 nan 8.270 nan 0.000 0.546 71 G N -0.469 108.375 108.800 0.072 0.000 2.608 71 G HA2 0.273 4.234 3.960 0.002 0.000 0.212 71 G HA3 0.273 4.234 3.960 0.002 0.000 0.212 71 G C -1.252 173.682 174.900 0.056 0.000 1.572 71 G CA 0.364 45.515 45.100 0.085 0.000 1.064 71 G HN 0.552 nan 8.290 nan 0.000 0.556 72 P HA 0.234 nan 4.420 nan 0.000 0.237 72 P C 0.344 177.676 177.300 0.054 0.000 1.178 72 P CA 1.281 64.414 63.100 0.056 0.000 0.766 72 P CB 0.236 31.974 31.700 0.064 0.000 0.876 73 G N -1.677 107.163 108.800 0.066 0.000 2.906 73 G HA2 -0.146 3.815 3.960 0.002 0.000 0.686 73 G HA3 -0.146 3.815 3.960 0.002 0.000 0.686 73 G C 0.705 175.643 174.900 0.063 0.000 1.170 73 G CA -0.333 44.783 45.100 0.026 0.000 0.775 73 G HN -0.077 nan 8.290 nan 0.000 0.630 74 T N 1.925 116.484 114.554 0.007 0.000 2.649 74 T HA -0.222 4.129 4.350 0.002 0.000 0.268 74 T C 1.986 176.725 174.700 0.065 0.000 1.036 74 T CA 2.575 64.680 62.100 0.008 0.000 1.157 74 T CB -0.256 68.472 68.868 -0.233 0.000 0.861 74 T HN 0.498 nan 8.240 nan 0.000 0.445 75 F N 1.412 121.452 119.950 0.149 0.000 2.771 75 F HA 0.122 4.649 4.527 0.001 0.000 0.299 75 F C 1.828 177.695 175.800 0.112 0.000 1.177 75 F CA -0.435 57.643 58.000 0.130 0.000 1.450 75 F CB -0.460 38.606 39.000 0.111 0.000 1.114 75 F HN 0.179 nan 8.300 nan 0.000 0.587 76 D N -0.811 119.736 120.400 0.245 0.000 2.392 76 D HA 0.139 4.780 4.640 0.002 0.000 0.206 76 D C 2.246 178.636 176.300 0.149 0.000 1.046 76 D CA 0.428 54.531 54.000 0.171 0.000 0.865 76 D CB 0.404 41.279 40.800 0.124 0.000 0.969 76 D HN 0.277 nan 8.370 nan 0.000 0.509 77 L N 0.458 121.780 121.223 0.165 0.000 2.253 77 L HA 0.231 4.572 4.340 0.002 0.000 0.205 77 L C 1.178 178.148 176.870 0.168 0.000 1.078 77 L CA 0.568 55.492 54.840 0.140 0.000 0.805 77 L CB 0.078 42.210 42.059 0.121 0.000 0.963 77 L HN -0.056 nan 8.230 nan 0.000 0.459 78 I N -3.769 116.939 120.570 0.229 0.000 3.042 78 I HA 0.380 4.551 4.170 0.002 0.000 0.310 78 I C -1.287 174.997 176.117 0.279 0.000 1.117 78 I CA -0.901 60.553 61.300 0.257 0.000 1.003 78 I CB 2.128 40.324 38.000 0.326 0.000 1.228 78 I HN -0.094 nan 8.210 nan 0.000 0.443 79 N N 2.542 121.390 118.700 0.247 0.000 2.437 79 N HA 0.571 5.312 4.740 0.002 0.000 0.259 79 N C -1.204 174.519 175.510 0.355 0.000 0.983 79 N CA -0.483 52.727 53.050 0.267 0.000 0.937 79 N CB 1.386 39.971 38.487 0.162 0.000 1.122 79 N HN 0.525 nan 8.380 nan 0.000 0.499 80 C N 1.536 120.995 119.300 0.265 0.000 2.719 80 C HA 0.806 5.267 4.460 0.002 0.000 0.327 80 C C -0.047 174.895 174.990 -0.081 0.000 1.238 80 C CA -0.763 58.331 59.018 0.128 0.000 1.727 80 C CB 1.518 29.355 27.740 0.161 0.000 2.256 80 C HN 0.479 nan 8.230 nan 0.000 0.489 81 V N 0.529 120.306 119.914 -0.229 0.000 3.204 81 V HA 0.515 4.636 4.120 0.002 0.000 0.298 81 V C -1.907 174.085 176.094 -0.169 0.000 1.328 81 V CA -0.240 61.857 62.300 -0.338 0.000 1.035 81 V CB 2.246 33.541 31.823 -0.880 0.000 1.095 81 V HN 0.955 nan 8.190 nan 0.000 0.442 82 D N 3.544 123.902 120.400 -0.071 0.000 2.373 82 D HA 0.531 5.172 4.640 0.002 0.000 0.227 82 D C 0.466 176.812 176.300 0.077 0.000 1.091 82 D CA 0.254 54.283 54.000 0.048 0.000 0.840 82 D CB 1.895 42.775 40.800 0.134 0.000 1.060 82 D HN 0.792 nan 8.370 nan 0.000 0.502 83 A N 3.074 125.903 122.820 0.015 0.000 2.302 83 A HA 0.510 4.830 4.320 0.002 0.000 0.219 83 A C 1.259 178.915 177.584 0.119 0.000 1.243 83 A CA 0.628 52.671 52.037 0.010 0.000 0.856 83 A CB -0.612 18.385 19.000 -0.005 0.000 0.893 83 A HN 0.873 nan 8.150 nan 0.000 0.491 84 G N -0.338 108.581 108.800 0.198 0.000 2.553 84 G HA2 -0.162 3.799 3.960 0.002 0.000 0.242 84 G HA3 -0.162 3.799 3.960 0.002 0.000 0.242 84 G C -0.825 174.082 174.900 0.012 0.000 1.277 84 G CA 0.054 45.248 45.100 0.157 0.000 0.910 84 G HN 0.414 nan 8.290 nan 0.000 0.576 85 D N -0.326 120.060 120.400 -0.023 0.000 2.374 85 D HA 0.638 5.278 4.640 0.002 0.000 0.239 85 D C 0.319 176.494 176.300 -0.209 0.000 0.991 85 D CA -0.450 53.479 54.000 -0.119 0.000 0.960 85 D CB 1.479 42.227 40.800 -0.087 0.000 1.284 85 D HN 0.521 nan 8.370 nan 0.000 0.512 86 I N 1.423 121.787 120.570 -0.343 0.000 2.395 86 I HA 0.071 4.241 4.170 0.002 0.000 0.289 86 I C 0.548 176.558 176.117 -0.179 0.000 1.023 86 I CA -0.473 60.570 61.300 -0.428 0.000 1.350 86 I CB 0.454 38.151 38.000 -0.505 0.000 1.409 86 I HN -0.048 nan 8.210 nan 0.000 0.507 87 N N 7.961 126.614 118.700 -0.077 0.000 2.549 87 N HA 0.200 4.941 4.740 0.002 0.000 0.267 87 N C -0.762 174.694 175.510 -0.089 0.000 1.182 87 N CA 0.142 53.157 53.050 -0.059 0.000 1.019 87 N CB 0.253 38.731 38.487 -0.015 0.000 1.380 87 N HN 0.389 nan 8.380 nan 0.000 0.505 88 L N 1.041 122.192 121.223 -0.121 0.000 2.264 88 L HA 0.219 4.560 4.340 0.002 0.000 0.289 88 L C 1.241 178.047 176.870 -0.107 0.000 1.044 88 L CA -0.483 54.263 54.840 -0.156 0.000 0.807 88 L CB 1.331 43.265 42.059 -0.210 0.000 1.192 88 L HN 0.172 nan 8.230 nan 0.000 0.425 89 T N 3.983 118.471 114.554 -0.109 0.000 2.919 89 T HA 0.215 4.566 4.350 0.002 0.000 0.302 89 T C -1.443 173.190 174.700 -0.112 0.000 1.031 89 T CA -1.110 60.917 62.100 -0.122 0.000 1.127 89 T CB 0.911 69.758 68.868 -0.036 0.000 0.952 89 T HN 0.497 nan 8.240 nan 0.000 0.540 90 P HA 0.205 nan 4.420 nan 0.000 0.261 90 P C 0.404 177.504 177.300 -0.333 0.000 1.268 90 P CA 0.132 62.998 63.100 -0.390 0.000 0.833 90 P CB 0.119 31.459 31.700 -0.600 0.000 1.231 91 F N -0.158 119.823 119.950 0.052 0.000 2.731 91 F HA 0.303 4.831 4.527 0.002 0.000 0.298 91 F C 0.828 176.652 175.800 0.039 0.000 1.106 91 F CA -0.310 57.709 58.000 0.032 0.000 1.329 91 F CB 0.178 39.188 39.000 0.016 0.000 1.100 91 F HN -0.097 nan 8.300 nan 0.000 0.592 92 D N 0.411 120.926 120.400 0.193 0.000 2.478 92 D HA 0.098 4.739 4.640 0.002 0.000 0.240 92 D C 0.901 177.262 176.300 0.102 0.000 1.364 92 D CA -0.013 54.065 54.000 0.130 0.000 0.987 92 D CB 1.114 41.974 40.800 0.100 0.000 1.328 92 D HN 0.092 nan 8.370 nan 0.000 0.584 93 M N 3.991 123.672 119.600 0.135 0.000 2.110 93 M HA -0.288 4.193 4.480 0.002 0.000 0.257 93 M C 0.744 177.065 176.300 0.035 0.000 1.071 93 M CA 2.114 57.508 55.300 0.157 0.000 1.096 93 M CB -0.070 32.639 32.600 0.183 0.000 1.300 93 M HN 0.245 nan 8.290 nan 0.000 0.411 94 N N 0.448 119.194 118.700 0.076 0.000 2.120 94 N HA -0.090 4.650 4.740 0.002 0.000 0.188 94 N C 1.581 177.047 175.510 -0.073 0.000 1.024 94 N CA 1.806 54.887 53.050 0.050 0.000 0.852 94 N CB -0.393 38.157 38.487 0.105 0.000 1.003 94 N HN 0.454 nan 8.380 nan 0.000 0.424 95 I N 0.132 120.670 120.570 -0.053 0.000 2.315 95 I HA -0.193 3.978 4.170 0.002 0.000 0.248 95 I C 2.149 178.170 176.117 -0.160 0.000 1.117 95 I CA 0.749 62.002 61.300 -0.078 0.000 1.404 95 I CB -0.274 37.709 38.000 -0.030 0.000 1.071 95 I HN 0.144 nan 8.210 nan 0.000 0.419 96 A N 1.212 123.895 122.820 -0.228 0.000 1.898 96 A HA -0.145 4.176 4.320 0.002 0.000 0.216 96 A C 2.225 179.528 177.584 -0.468 0.000 1.181 96 A CA 1.194 52.987 52.037 -0.407 0.000 0.620 96 A CB -0.490 18.074 19.000 -0.726 0.000 0.819 96 A HN 0.267 nan 8.150 nan 0.000 0.442 97 I N 0.671 120.948 120.570 -0.489 0.000 2.226 97 I HA -0.198 3.973 4.170 0.002 0.000 0.245 97 I C 1.739 177.624 176.117 -0.386 0.000 1.100 97 I CA 1.546 62.523 61.300 -0.537 0.000 1.374 97 I CB -1.460 36.016 38.000 -0.873 0.000 1.057 97 I HN 0.302 nan 8.210 nan 0.000 0.413 98 D N 0.549 120.771 120.400 -0.296 0.000 2.117 98 D HA -0.122 4.518 4.640 0.002 0.000 0.198 98 D C 2.157 178.361 176.300 -0.161 0.000 0.982 98 D CA 1.544 55.426 54.000 -0.196 0.000 0.828 98 D CB -0.219 40.501 40.800 -0.133 0.000 0.967 98 D HN 0.270 nan 8.370 nan 0.000 0.464 99 T N 0.943 115.398 114.554 -0.164 0.000 2.746 99 T HA -0.114 4.237 4.350 0.002 0.000 0.267 99 T C 2.025 176.653 174.700 -0.120 0.000 1.039 99 T CA 1.433 63.461 62.100 -0.121 0.000 1.142 99 T CB -0.223 68.570 68.868 -0.125 0.000 0.866 99 T HN 0.188 nan 8.240 nan 0.000 0.444 100 A N 1.252 123.952 122.820 -0.201 0.000 1.877 100 A HA -0.181 4.139 4.320 0.002 0.000 0.216 100 A C 2.301 179.791 177.584 -0.157 0.000 1.186 100 A CA 1.883 53.793 52.037 -0.211 0.000 0.620 100 A CB -0.834 17.992 19.000 -0.290 0.000 0.822 100 A HN 0.540 nan 8.150 nan 0.000 0.443 101 Q N -0.366 119.336 119.800 -0.164 0.000 2.061 101 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 101 Q C 2.370 178.328 176.000 -0.069 0.000 0.984 101 Q CA 2.188 57.919 55.803 -0.120 0.000 0.846 101 Q CB -0.265 28.393 28.738 -0.133 0.000 0.902 101 Q HN 0.645 nan 8.270 nan 0.000 0.421 102 S N -0.854 114.807 115.700 -0.066 0.000 2.359 102 S HA -0.265 4.206 4.470 0.002 0.000 0.224 102 S C 1.797 176.380 174.600 -0.028 0.000 1.035 102 S CA 1.829 60.001 58.200 -0.047 0.000 1.018 102 S CB -0.463 62.704 63.200 -0.055 0.000 0.876 102 S HN 0.679 nan 8.310 nan 0.000 0.448 103 H N 0.253 119.257 119.070 -0.111 0.000 2.321 103 H HA 0.091 4.648 4.556 0.001 0.000 0.300 103 H C 2.077 177.332 175.328 -0.123 0.000 1.087 103 H CA 1.898 57.879 56.048 -0.112 0.000 1.319 103 H CB -0.159 29.521 29.762 -0.136 0.000 1.379 103 H HN 0.339 nan 8.280 nan 0.000 0.501 104 L N -0.625 120.616 121.223 0.030 0.000 2.093 104 L HA -0.165 4.176 4.340 0.002 0.000 0.208 104 L C 2.632 179.548 176.870 0.077 0.000 1.085 104 L CA 1.109 55.898 54.840 -0.085 0.000 0.755 104 L CB -0.358 41.539 42.059 -0.268 0.000 0.904 104 L HN 0.263 nan 8.230 nan 0.000 0.435 105 S N 0.071 115.802 115.700 0.051 0.000 2.368 105 S HA -0.122 4.349 4.470 0.002 0.000 0.225 105 S C 2.053 176.676 174.600 0.038 0.000 1.030 105 S CA 1.217 59.451 58.200 0.058 0.000 0.999 105 S CB -0.542 62.666 63.200 0.013 0.000 0.844 105 S HN 0.607 nan 8.310 nan 0.000 0.459 106 G N 1.789 110.583 108.800 -0.009 0.000 2.440 106 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 106 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 106 G C 1.330 176.229 174.900 -0.002 0.000 1.154 106 G CA 0.750 45.825 45.100 -0.043 0.000 0.767 106 G HN 0.438 nan 8.290 nan 0.000 0.552 107 L N -0.116 121.134 121.223 0.044 0.000 2.046 107 L HA -0.014 4.327 4.340 0.002 0.000 0.208 107 L C 2.831 179.781 176.870 0.134 0.000 1.077 107 L CA 0.635 55.536 54.840 0.102 0.000 0.747 107 L CB -0.387 41.771 42.059 0.164 0.000 0.896 107 L HN 0.182 nan 8.230 nan 0.000 0.432 108 L N 0.190 121.512 121.223 0.165 0.000 2.362 108 L HA -0.181 4.160 4.340 0.002 0.000 0.219 108 L C 3.071 179.982 176.870 0.068 0.000 1.134 108 L CA 1.065 55.987 54.840 0.136 0.000 0.807 108 L CB -0.812 41.338 42.059 0.151 0.000 0.927 108 L HN 0.272 nan 8.230 nan 0.000 0.447 109 K N 0.361 120.789 120.400 0.047 0.000 2.288 109 K HA 0.148 4.469 4.320 0.002 0.000 0.201 109 K C 1.678 178.291 176.600 0.023 0.000 1.048 109 K CA 1.369 57.667 56.287 0.019 0.000 0.956 109 K CB -0.436 32.066 32.500 0.004 0.000 0.746 109 K HN 0.448 nan 8.250 nan 0.000 0.461 110 A N -0.108 122.737 122.820 0.042 0.000 2.585 110 A HA 0.310 4.631 4.320 0.002 0.000 0.266 110 A C -0.014 177.617 177.584 0.078 0.000 1.178 110 A CA -0.345 51.721 52.037 0.048 0.000 0.966 110 A CB 0.433 19.459 19.000 0.044 0.000 1.170 110 A HN 0.377 nan 8.150 nan 0.000 0.558 111 N N -1.249 117.507 118.700 0.093 0.000 2.329 111 N HA 0.459 5.200 4.740 0.002 0.000 0.282 111 N C 0.824 176.392 175.510 0.097 0.000 1.198 111 N CA 0.252 53.374 53.050 0.120 0.000 0.790 111 N CB 1.976 40.560 38.487 0.162 0.000 1.579 111 N HN 0.015 nan 8.380 nan 0.000 0.475 112 A N 1.034 123.910 122.820 0.092 0.000 1.865 112 A HA 0.278 4.599 4.320 0.002 0.000 0.217 112 A C 0.785 178.399 177.584 0.050 0.000 1.191 112 A CA 2.175 54.263 52.037 0.084 0.000 0.623 112 A CB -0.235 18.839 19.000 0.123 0.000 0.826 112 A HN 0.805 nan 8.150 nan 0.000 0.444 113 A N -2.694 120.110 122.820 -0.028 0.000 2.557 113 A HA 0.674 4.995 4.320 0.002 0.000 0.292 113 A C -0.871 176.645 177.584 -0.114 0.000 1.139 113 A CA -0.195 51.725 52.037 -0.196 0.000 0.665 113 A CB 0.350 19.136 19.000 -0.356 0.000 1.285 113 A HN 1.230 nan 8.150 nan 0.000 0.433 114 F N -1.597 118.313 119.950 -0.067 0.000 2.629 114 F HA 0.853 5.381 4.527 0.002 0.000 0.316 114 F C -1.284 174.543 175.800 0.044 0.000 1.081 114 F CA -1.861 56.132 58.000 -0.012 0.000 0.954 114 F CB 1.527 40.539 39.000 0.020 0.000 1.337 114 F HN 0.533 nan 8.300 nan 0.000 0.474 115 L N 3.688 125.179 121.223 0.447 0.000 2.345 115 L HA 0.557 4.898 4.340 0.002 0.000 0.274 115 L C -1.053 175.940 176.870 0.205 0.000 0.999 115 L CA -0.888 54.174 54.840 0.370 0.000 0.849 115 L CB 1.499 43.650 42.059 0.153 0.000 1.220 115 L HN 0.918 nan 8.230 nan 0.000 0.422 116 M N 5.644 125.400 119.600 0.260 0.000 2.120 116 M HA 0.448 4.929 4.480 0.002 0.000 0.354 116 M C -1.242 175.055 176.300 -0.005 0.000 1.287 116 M CA -0.256 55.077 55.300 0.054 0.000 1.103 116 M CB 0.511 33.144 32.600 0.055 0.000 1.623 116 M HN 0.477 nan 8.290 nan 0.000 0.471 117 I N 5.521 126.035 120.570 -0.092 0.000 2.307 117 I HA 0.480 4.651 4.170 0.002 0.000 0.289 117 I C 0.545 176.632 176.117 -0.051 0.000 1.021 117 I CA -0.047 61.194 61.300 -0.098 0.000 1.224 117 I CB 0.078 37.972 38.000 -0.176 0.000 1.376 117 I HN 0.909 nan 8.210 nan 0.000 0.470 118 G N 4.196 112.989 108.800 -0.013 0.000 3.259 118 G HA2 0.723 4.684 3.960 0.002 0.000 0.178 118 G HA3 0.723 4.684 3.960 0.002 0.000 0.178 118 G C -0.003 174.909 174.900 0.020 0.000 1.129 118 G CA 0.018 45.117 45.100 -0.002 0.000 0.816 118 G HN 0.593 nan 8.290 nan 0.000 0.634 119 G N -0.658 108.166 108.800 0.040 0.000 2.945 119 G HA2 0.461 4.422 3.960 0.002 0.000 0.156 119 G HA3 0.461 4.422 3.960 0.002 0.000 0.156 119 G C -0.314 174.633 174.900 0.079 0.000 1.375 119 G CA 0.430 45.554 45.100 0.041 0.000 1.039 119 G HN 0.869 nan 8.290 nan 0.000 0.586 120 D N -2.488 117.967 120.400 0.090 0.000 2.362 120 D HA 0.019 4.660 4.640 0.002 0.000 0.238 120 D C 0.895 177.352 176.300 0.263 0.000 1.212 120 D CA -0.062 54.042 54.000 0.173 0.000 0.902 120 D CB 0.600 41.474 40.800 0.122 0.000 1.180 120 D HN 0.525 nan 8.370 nan 0.000 0.445 121 H N -0.697 118.512 119.070 0.233 0.000 2.543 121 H HA -0.131 4.426 4.556 0.001 0.000 0.286 121 H C 1.900 177.313 175.328 0.141 0.000 1.037 121 H CA 0.728 56.896 56.048 0.201 0.000 1.250 121 H CB 0.342 30.246 29.762 0.237 0.000 1.373 121 H HN 0.544 nan 8.280 nan 0.000 0.580 122 S N 0.270 116.150 115.700 0.301 0.000 2.400 122 S HA -0.166 4.305 4.470 0.002 0.000 0.232 122 S C 1.991 176.627 174.600 0.059 0.000 1.025 122 S CA 0.910 59.214 58.200 0.174 0.000 0.993 122 S CB -0.570 62.767 63.200 0.228 0.000 0.808 122 S HN 0.420 nan 8.310 nan 0.000 0.478 123 L N 1.363 122.636 121.223 0.084 0.000 2.349 123 L HA -0.077 4.263 4.340 0.002 0.000 0.220 123 L C 2.683 179.515 176.870 -0.062 0.000 1.130 123 L CA 1.328 56.145 54.840 -0.038 0.000 0.791 123 L CB -1.165 40.891 42.059 -0.005 0.000 0.918 123 L HN 0.381 nan 8.230 nan 0.000 0.444 124 T N -1.043 113.505 114.554 -0.009 0.000 2.929 124 T HA -0.170 4.181 4.350 0.002 0.000 0.271 124 T C 1.938 176.485 174.700 -0.255 0.000 1.085 124 T CA 1.203 63.256 62.100 -0.078 0.000 1.125 124 T CB -0.103 68.716 68.868 -0.082 0.000 0.874 124 T HN 0.223 nan 8.240 nan 0.000 0.494 125 V N 1.359 121.123 119.914 -0.249 0.000 2.490 125 V HA -0.091 4.030 4.120 0.002 0.000 0.250 125 V C 2.532 178.492 176.094 -0.224 0.000 1.061 125 V CA 1.845 64.002 62.300 -0.239 0.000 1.064 125 V CB -0.858 30.880 31.823 -0.142 0.000 0.670 125 V HN 0.508 nan 8.190 nan 0.000 0.461 126 A N -0.330 122.353 122.820 -0.228 0.000 1.929 126 A HA 0.078 4.399 4.320 0.002 0.000 0.216 126 A C 2.395 179.899 177.584 -0.134 0.000 1.176 126 A CA 1.810 53.724 52.037 -0.205 0.000 0.628 126 A CB -0.822 18.035 19.000 -0.239 0.000 0.816 126 A HN 0.780 nan 8.150 nan 0.000 0.444 127 A N -0.155 122.598 122.820 -0.112 0.000 1.898 127 A HA 0.026 4.347 4.320 0.002 0.000 0.216 127 A C 2.132 179.646 177.584 -0.118 0.000 1.181 127 A CA 1.322 53.381 52.037 0.036 0.000 0.620 127 A CB -0.581 18.531 19.000 0.187 0.000 0.819 127 A HN 0.447 nan 8.150 nan 0.000 0.442 128 L N -1.010 120.011 121.223 -0.336 0.000 2.083 128 L HA -0.210 4.131 4.340 0.002 0.000 0.209 128 L C 2.883 179.657 176.870 -0.160 0.000 1.083 128 L CA 1.494 56.121 54.840 -0.355 0.000 0.752 128 L CB -0.456 41.390 42.059 -0.355 0.000 0.899 128 L HN 0.367 nan 8.230 nan 0.000 0.433 129 R N -0.261 120.166 120.500 -0.122 0.000 2.075 129 R HA -0.119 4.222 4.340 0.002 0.000 0.232 129 R C 2.457 178.741 176.300 -0.026 0.000 1.126 129 R CA 1.330 57.388 56.100 -0.071 0.000 0.963 129 R CB -0.472 29.778 30.300 -0.083 0.000 0.858 129 R HN 0.347 nan 8.270 nan 0.000 0.435 130 A N 0.555 123.378 122.820 0.005 0.000 1.902 130 A HA -0.104 4.217 4.320 0.002 0.000 0.217 130 A C 2.328 179.972 177.584 0.100 0.000 1.181 130 A CA 1.376 53.456 52.037 0.073 0.000 0.623 130 A CB -0.456 18.636 19.000 0.154 0.000 0.818 130 A HN 0.117 nan 8.150 nan 0.000 0.443 131 V N -0.242 119.730 119.914 0.097 0.000 2.379 131 V HA -0.169 3.952 4.120 0.002 0.000 0.245 131 V C 3.019 179.189 176.094 0.125 0.000 1.044 131 V CA 1.728 64.094 62.300 0.110 0.000 1.036 131 V CB -1.192 30.651 31.823 0.034 0.000 0.664 131 V HN 0.590 nan 8.190 nan 0.000 0.453 132 A N 0.196 123.042 122.820 0.044 0.000 1.972 132 A HA -0.191 4.130 4.320 0.002 0.000 0.219 132 A C 2.296 179.900 177.584 0.034 0.000 1.169 132 A CA 2.055 54.117 52.037 0.043 0.000 0.635 132 A CB -0.692 18.308 19.000 0.000 0.000 0.810 132 A HN 0.631 nan 8.150 nan 0.000 0.446 133 E N -1.830 118.380 120.200 0.016 0.000 2.265 133 E HA -0.049 4.302 4.350 0.002 0.000 0.196 133 E C 1.903 178.484 176.600 -0.032 0.000 0.996 133 E CA 2.026 58.422 56.400 -0.005 0.000 0.832 133 E CB -1.099 28.597 29.700 -0.006 0.000 0.756 133 E HN 0.985 nan 8.360 nan 0.000 0.491 134 Q N -1.150 118.621 119.800 -0.049 0.000 2.281 134 Q HA 0.185 4.526 4.340 0.002 0.000 0.215 134 Q C 1.634 177.380 176.000 -0.423 0.000 0.867 134 Q CA 0.675 56.352 55.803 -0.210 0.000 0.940 134 Q CB -0.078 28.516 28.738 -0.240 0.000 1.111 134 Q HN 0.854 nan 8.270 nan 0.000 0.513 135 H N -2.051 117.015 119.070 -0.007 0.000 3.622 135 H HA 0.429 4.986 4.556 0.001 0.000 0.259 135 H C 1.029 176.357 175.328 0.000 0.000 1.145 135 H CA 0.429 56.475 56.048 -0.004 0.000 1.178 135 H CB 1.606 31.366 29.762 -0.003 0.000 1.542 135 H HN 0.641 nan 8.280 nan 0.000 0.586 136 G N 2.037 110.891 108.800 0.090 0.000 2.728 136 G HA2 -0.203 3.758 3.960 0.002 0.000 0.294 136 G HA3 -0.203 3.758 3.960 0.002 0.000 0.294 136 G C -2.653 172.283 174.900 0.060 0.000 1.342 136 G CA -1.124 44.010 45.100 0.056 0.000 0.866 136 G HN -0.011 nan 8.290 nan 0.000 0.534 137 P HA 0.266 nan 4.420 nan 0.000 0.261 137 P C 0.149 177.476 177.300 0.046 0.000 1.165 137 P CA 0.406 63.528 63.100 0.037 0.000 0.759 137 P CB 0.184 31.903 31.700 0.032 0.000 0.772 138 L N 2.259 123.509 121.223 0.044 0.000 2.334 138 L HA 0.682 5.023 4.340 0.002 0.000 0.272 138 L C 0.652 177.562 176.870 0.066 0.000 1.020 138 L CA -1.095 53.777 54.840 0.054 0.000 0.812 138 L CB 1.469 43.561 42.059 0.055 0.000 1.264 138 L HN 0.286 nan 8.230 nan 0.000 0.439 139 A N 2.101 124.962 122.820 0.068 0.000 2.316 139 A HA 0.745 5.066 4.320 0.002 0.000 0.284 139 A C -0.585 177.068 177.584 0.115 0.000 1.115 139 A CA -0.391 51.690 52.037 0.074 0.000 0.812 139 A CB 1.010 20.042 19.000 0.053 0.000 1.064 139 A HN 0.413 nan 8.150 nan 0.000 0.489 140 V N 1.936 121.925 119.914 0.125 0.000 2.760 140 V HA 0.452 4.573 4.120 0.002 0.000 0.309 140 V C -0.765 175.413 176.094 0.139 0.000 1.077 140 V CA -0.495 61.913 62.300 0.180 0.000 0.910 140 V CB 2.017 33.981 31.823 0.235 0.000 1.008 140 V HN 0.654 nan 8.190 nan 0.000 0.424 141 V N 4.012 124.023 119.914 0.162 0.000 2.376 141 V HA 0.419 4.539 4.120 0.002 0.000 0.287 141 V C -0.415 175.785 176.094 0.178 0.000 1.015 141 V CA -0.473 61.901 62.300 0.123 0.000 0.834 141 V CB 1.204 33.086 31.823 0.100 0.000 1.001 141 V HN 0.942 nan 8.190 nan 0.000 0.428 142 H N 6.242 125.291 119.070 -0.035 0.000 2.587 142 H HA 0.574 5.131 4.556 0.001 0.000 0.325 142 H C -1.350 173.936 175.328 -0.070 0.000 1.012 142 H CA -0.938 55.054 56.048 -0.093 0.000 1.213 142 H CB 1.341 30.817 29.762 -0.477 0.000 1.431 142 H HN 0.506 nan 8.280 nan 0.000 0.492 143 L N 5.923 127.123 121.223 -0.037 0.000 2.265 143 L HA 0.356 4.697 4.340 0.002 0.000 0.289 143 L C -0.339 176.395 176.870 -0.227 0.000 1.033 143 L CA -0.275 54.460 54.840 -0.175 0.000 0.814 143 L CB 1.190 43.198 42.059 -0.084 0.000 1.203 143 L HN 0.671 nan 8.230 nan 0.000 0.423 144 D N 1.386 121.565 120.400 -0.368 0.000 2.648 144 D HA 0.311 4.952 4.640 0.002 0.000 0.244 144 D C -0.083 176.058 176.300 -0.265 0.000 1.244 144 D CA -0.319 53.534 54.000 -0.246 0.000 0.772 144 D CB 2.328 42.930 40.800 -0.331 0.000 1.379 144 D HN 0.416 nan 8.370 nan 0.000 0.428 145 A N 1.312 123.967 122.820 -0.275 0.000 2.123 145 A HA 0.126 4.447 4.320 0.002 0.000 0.214 145 A C 0.153 177.352 177.584 -0.643 0.000 1.152 145 A CA 0.996 52.743 52.037 -0.483 0.000 0.728 145 A CB -0.262 18.381 19.000 -0.595 0.000 0.814 145 A HN 0.534 nan 8.150 nan 0.000 0.464 146 H N -2.567 116.482 119.070 -0.035 0.000 2.622 146 H HA 0.474 5.031 4.556 0.001 0.000 0.363 146 H C 0.929 176.272 175.328 0.024 0.000 1.151 146 H CA -0.001 56.047 56.048 0.000 0.000 1.184 146 H CB 1.698 31.473 29.762 0.022 0.000 1.643 146 H HN 0.030 nan 8.280 nan 0.000 0.531 147 S N 0.453 116.244 115.700 0.152 0.000 2.399 147 S HA -0.155 4.316 4.470 0.002 0.000 0.231 147 S C 0.157 174.900 174.600 0.239 0.000 1.022 147 S CA 1.210 59.496 58.200 0.143 0.000 0.983 147 S CB -0.461 62.810 63.200 0.118 0.000 0.803 147 S HN 0.853 nan 8.310 nan 0.000 0.480 148 D N 0.304 120.845 120.400 0.234 0.000 2.772 148 D HA -0.109 4.532 4.640 0.002 0.000 0.233 148 D C 0.322 176.731 176.300 0.181 0.000 1.143 148 D CA 1.357 55.488 54.000 0.219 0.000 0.700 148 D CB -1.769 39.221 40.800 0.316 0.000 1.076 148 D HN 0.632 nan 8.370 nan 0.000 0.430 149 T N -3.538 111.088 114.554 0.119 0.000 3.380 149 T HA 0.195 4.546 4.350 0.002 0.000 0.289 149 T C 0.367 174.994 174.700 -0.121 0.000 1.012 149 T CA -0.777 61.347 62.100 0.039 0.000 0.944 149 T CB 0.402 69.393 68.868 0.204 0.000 1.172 149 T HN -0.047 nan 8.240 nan 0.000 0.502 150 N N 2.993 121.660 118.700 -0.056 0.000 2.483 150 N HA 0.378 5.119 4.740 0.002 0.000 0.269 150 N C -2.858 172.584 175.510 -0.113 0.000 1.209 150 N CA -1.671 51.363 53.050 -0.028 0.000 0.969 150 N CB 0.804 39.378 38.487 0.145 0.000 1.173 150 N HN 0.170 nan 8.380 nan 0.000 0.475 151 P HA 0.110 nan 4.420 nan 0.000 0.271 151 P C -0.630 176.700 177.300 0.049 0.000 1.216 151 P CA -0.054 63.011 63.100 -0.060 0.000 0.776 151 P CB 0.533 32.247 31.700 0.022 0.000 0.881 152 A N 2.884 125.646 122.820 -0.097 0.000 2.240 152 A HA 0.829 5.150 4.320 0.002 0.000 0.292 152 A C -0.421 177.198 177.584 0.060 0.000 1.121 152 A CA 0.029 51.965 52.037 -0.168 0.000 0.851 152 A CB -0.047 18.802 19.000 -0.253 0.000 1.167 152 A HN 0.570 nan 8.150 nan 0.000 0.503 153 F N -4.400 115.599 119.950 0.083 0.000 2.773 153 F HA 0.524 5.052 4.527 0.002 0.000 0.314 153 F C -1.000 174.863 175.800 0.106 0.000 1.160 153 F CA -1.581 56.476 58.000 0.095 0.000 0.920 153 F CB 0.537 39.595 39.000 0.096 0.000 1.323 153 F HN 0.593 nan 8.300 nan 0.000 0.457 154 Y N 2.106 122.602 120.300 0.327 0.000 2.620 154 Y HA 0.407 4.958 4.550 0.001 0.000 0.330 154 Y C 1.187 177.253 175.900 0.277 0.000 1.186 154 Y CA 1.285 59.503 58.100 0.197 0.000 1.467 154 Y CB 0.725 39.265 38.460 0.133 0.000 1.262 154 Y HN 1.318 nan 8.280 nan 0.000 0.550 155 G N 3.292 111.781 108.800 -0.518 0.000 2.148 155 G HA2 -0.174 3.787 3.960 0.002 0.000 0.254 155 G HA3 -0.174 3.787 3.960 0.002 0.000 0.254 155 G C 0.401 175.269 174.900 -0.053 0.000 0.981 155 G CA 0.301 45.194 45.100 -0.346 0.000 0.670 155 G HN 1.806 nan 8.290 nan 0.000 0.528 156 G N -1.014 107.688 108.800 -0.164 0.000 5.374 156 G HA2 0.422 4.383 3.960 0.002 0.000 0.198 156 G HA3 0.422 4.383 3.960 0.002 0.000 0.198 156 G C 0.457 174.986 174.900 -0.619 0.000 0.812 156 G CA 0.837 45.689 45.100 -0.413 0.000 0.614 156 G HN 0.451 nan 8.290 nan 0.000 0.357 157 R N -0.328 119.929 120.500 -0.406 0.000 2.148 157 R HA 0.015 4.356 4.340 0.002 0.000 0.227 157 R C 0.028 175.937 176.300 -0.651 0.000 1.103 157 R CA 0.982 56.756 56.100 -0.543 0.000 0.983 157 R CB 0.066 29.981 30.300 -0.643 0.000 0.874 157 R HN 0.389 nan 8.270 nan 0.000 0.451 158 Y N 0.328 120.541 120.300 -0.145 0.000 2.557 158 Y HA 0.184 4.735 4.550 0.002 0.000 0.352 158 Y C -0.659 175.199 175.900 -0.070 0.000 0.918 158 Y CA -1.132 56.905 58.100 -0.105 0.000 1.232 158 Y CB -0.142 38.269 38.460 -0.081 0.000 1.235 158 Y HN 0.174 nan 8.280 nan 0.000 0.596 159 H N -3.447 115.637 119.070 0.023 0.000 2.615 159 H HA 0.119 4.676 4.556 0.002 0.000 0.363 159 H C 1.252 176.715 175.328 0.225 0.000 1.148 159 H CA -0.273 55.822 56.048 0.078 0.000 1.401 159 H CB 0.347 30.133 29.762 0.040 0.000 1.461 159 H HN 0.582 nan 8.280 nan 0.000 0.588 160 H N 0.266 119.463 119.070 0.212 0.000 2.568 160 H HA -0.011 4.546 4.556 0.001 0.000 0.285 160 H C 1.043 176.475 175.328 0.174 0.000 1.048 160 H CA -0.013 56.140 56.048 0.175 0.000 1.197 160 H CB -0.168 29.706 29.762 0.187 0.000 1.343 160 H HN 0.819 nan 8.280 nan 0.000 0.614 161 G N 0.658 109.671 108.800 0.354 0.000 3.126 161 G HA2 -0.065 3.896 3.960 0.002 0.000 0.224 161 G HA3 -0.065 3.896 3.960 0.002 0.000 0.224 161 G C 1.299 176.189 174.900 -0.016 0.000 1.142 161 G CA 0.376 45.592 45.100 0.194 0.000 0.759 161 G HN 0.539 nan 8.290 nan 0.000 0.550 162 T N -2.149 112.268 114.554 -0.229 0.000 2.985 162 T HA 0.225 4.576 4.350 0.002 0.000 0.254 162 T C 0.139 174.700 174.700 -0.231 0.000 1.021 162 T CA 0.230 62.118 62.100 -0.353 0.000 0.957 162 T CB 0.315 68.828 68.868 -0.591 0.000 1.047 162 T HN 0.076 nan 8.240 nan 0.000 0.511 163 P HA -0.198 nan 4.420 nan 0.000 0.217 163 P C 0.864 177.887 177.300 -0.462 0.000 1.162 163 P CA 1.460 64.376 63.100 -0.307 0.000 0.901 163 P CB -0.357 31.012 31.700 -0.552 0.000 0.793 164 F N -0.940 118.911 119.950 -0.164 0.000 2.780 164 F HA 0.113 4.640 4.527 0.001 0.000 0.299 164 F C 2.830 178.595 175.800 -0.059 0.000 1.146 164 F CA 0.283 58.212 58.000 -0.119 0.000 1.428 164 F CB -0.719 38.195 39.000 -0.144 0.000 1.115 164 F HN -0.167 nan 8.300 nan 0.000 0.583 165 R N -0.204 120.269 120.500 -0.045 0.000 2.062 165 R HA -0.092 4.249 4.340 0.002 0.000 0.229 165 R C 2.226 178.446 176.300 -0.132 0.000 1.128 165 R CA 1.515 57.520 56.100 -0.159 0.000 0.960 165 R CB -0.592 29.435 30.300 -0.454 0.000 0.855 165 R HN 0.172 nan 8.270 nan 0.000 0.432 166 H N -0.820 118.202 119.070 -0.080 0.000 2.353 166 H HA 0.004 4.560 4.556 0.001 0.000 0.300 166 H C 1.904 177.197 175.328 -0.058 0.000 1.090 166 H CA 1.545 57.552 56.048 -0.069 0.000 1.327 166 H CB -0.663 29.061 29.762 -0.063 0.000 1.383 166 H HN 0.491 nan 8.280 nan 0.000 0.508 167 G N 0.903 109.720 108.800 0.028 0.000 2.469 167 G HA2 -0.214 3.747 3.960 0.002 0.000 0.219 167 G HA3 -0.214 3.747 3.960 0.002 0.000 0.219 167 G C 1.928 176.835 174.900 0.012 0.000 1.150 167 G CA 1.010 46.100 45.100 -0.017 0.000 0.763 167 G HN 0.328 nan 8.290 nan 0.000 0.561 168 I N 0.636 121.220 120.570 0.023 0.000 2.233 168 I HA -0.067 4.104 4.170 0.002 0.000 0.243 168 I C 2.287 178.377 176.117 -0.045 0.000 1.093 168 I CA 1.015 62.289 61.300 -0.044 0.000 1.380 168 I CB -0.234 37.681 38.000 -0.142 0.000 1.067 168 I HN 0.012 nan 8.210 nan 0.000 0.413 169 D N 1.039 121.448 120.400 0.015 0.000 2.123 169 D HA -0.196 4.445 4.640 0.002 0.000 0.196 169 D C 1.781 178.109 176.300 0.045 0.000 0.992 169 D CA 1.326 55.355 54.000 0.049 0.000 0.833 169 D CB -0.235 40.614 40.800 0.081 0.000 0.954 169 D HN 0.402 nan 8.370 nan 0.000 0.455 170 E N 0.218 120.444 120.200 0.044 0.000 2.494 170 E HA -0.011 4.340 4.350 0.002 0.000 0.193 170 E C 0.064 176.674 176.600 0.016 0.000 1.074 170 E CA -0.047 56.371 56.400 0.030 0.000 0.867 170 E CB 0.233 29.948 29.700 0.025 0.000 0.924 170 E HN 0.010 nan 8.360 nan 0.000 0.502 171 K N -0.533 119.876 120.400 0.014 0.000 3.160 171 K HA -0.221 4.100 4.320 0.002 0.000 0.280 171 K C 0.643 177.248 176.600 0.008 0.000 1.154 171 K CA 0.543 56.837 56.287 0.012 0.000 0.822 171 K CB -2.067 30.444 32.500 0.018 0.000 1.239 171 K HN 0.316 nan 8.250 nan 0.000 0.489 172 L N -0.559 120.664 121.223 0.000 0.000 2.341 172 L HA 0.171 4.512 4.340 0.002 0.000 0.214 172 L C 1.223 178.093 176.870 0.001 0.000 1.115 172 L CA 0.678 55.512 54.840 -0.010 0.000 0.820 172 L CB 0.057 42.092 42.059 -0.041 0.000 0.944 172 L HN 0.125 nan 8.230 nan 0.000 0.452 173 I N -0.743 119.835 120.570 0.013 0.000 2.646 173 I HA 0.199 4.370 4.170 0.002 0.000 0.299 173 I C -0.767 175.370 176.117 0.034 0.000 1.036 173 I CA -0.684 60.638 61.300 0.038 0.000 1.074 173 I CB 2.225 40.267 38.000 0.070 0.000 1.258 173 I HN -0.194 nan 8.210 nan 0.000 0.430 174 D N 7.599 128.024 120.400 0.043 0.000 2.467 174 D HA 0.229 4.870 4.640 0.002 0.000 0.220 174 D C -1.493 174.833 176.300 0.042 0.000 1.103 174 D CA -2.477 51.546 54.000 0.038 0.000 0.886 174 D CB 1.264 42.087 40.800 0.038 0.000 1.025 174 D HN 0.173 nan 8.370 nan 0.000 0.514 175 P HA -0.248 nan 4.420 nan 0.000 0.217 175 P C 1.066 178.390 177.300 0.041 0.000 1.151 175 P CA 1.157 64.281 63.100 0.039 0.000 0.849 175 P CB 0.179 31.902 31.700 0.039 0.000 0.787 176 A N -0.197 122.646 122.820 0.038 0.000 2.178 176 A HA 0.141 4.462 4.320 0.002 0.000 0.218 176 A C 1.999 179.601 177.584 0.030 0.000 1.157 176 A CA 1.428 53.483 52.037 0.030 0.000 0.689 176 A CB -0.916 18.099 19.000 0.026 0.000 0.787 176 A HN 0.297 nan 8.150 nan 0.000 0.465 177 A N -1.216 121.626 122.820 0.037 0.000 2.676 177 A HA 0.634 4.954 4.320 0.002 0.000 0.297 177 A C 0.149 177.762 177.584 0.050 0.000 1.132 177 A CA -0.251 51.809 52.037 0.039 0.000 0.972 177 A CB -0.232 18.792 19.000 0.039 0.000 1.197 177 A HN 0.470 nan 8.150 nan 0.000 0.524 178 M N 1.053 120.682 119.600 0.049 0.000 2.311 178 M HA 0.630 5.111 4.480 0.002 0.000 0.325 178 M C -2.065 174.258 176.300 0.038 0.000 1.061 178 M CA -0.518 54.815 55.300 0.055 0.000 0.957 178 M CB 1.901 34.539 32.600 0.063 0.000 1.646 178 M HN -0.033 nan 8.290 nan 0.000 0.434 179 V N 5.047 124.983 119.914 0.037 0.000 2.577 179 V HA 0.406 4.527 4.120 0.002 0.000 0.303 179 V C -1.029 175.066 176.094 0.002 0.000 1.042 179 V CA -0.683 61.630 62.300 0.020 0.000 0.872 179 V CB 1.868 33.707 31.823 0.026 0.000 0.998 179 V HN 0.880 nan 8.190 nan 0.000 0.423 180 Q N 4.488 124.269 119.800 -0.032 0.000 2.331 180 Q HA 0.840 5.181 4.340 0.002 0.000 0.267 180 Q C -1.490 174.436 176.000 -0.123 0.000 1.006 180 Q CA -0.759 54.978 55.803 -0.111 0.000 0.818 180 Q CB 2.490 31.143 28.738 -0.142 0.000 1.276 180 Q HN 0.578 nan 8.270 nan 0.000 0.450 181 I N 1.645 122.118 120.570 -0.163 0.000 2.441 181 I HA 0.630 4.801 4.170 0.002 0.000 0.295 181 I C 0.959 176.936 176.117 -0.234 0.000 0.994 181 I CA -0.080 61.131 61.300 -0.149 0.000 1.144 181 I CB 2.004 39.931 38.000 -0.121 0.000 1.314 181 I HN 0.969 nan 8.210 nan 0.000 0.445 182 G N 4.779 113.456 108.800 -0.205 0.000 2.201 182 G HA2 -0.158 3.803 3.960 0.002 0.000 0.212 182 G HA3 -0.158 3.803 3.960 0.002 0.000 0.212 182 G C 0.277 175.062 174.900 -0.192 0.000 0.994 182 G CA -0.741 44.220 45.100 -0.232 0.000 0.644 182 G HN 0.416 nan 8.290 nan 0.000 0.508 183 I N 2.251 122.720 120.570 -0.167 0.000 2.906 183 I HA 0.258 4.429 4.170 0.002 0.000 0.302 183 I C 1.106 177.144 176.117 -0.132 0.000 1.220 183 I CA 1.160 62.370 61.300 -0.150 0.000 1.441 183 I CB -0.573 37.371 38.000 -0.094 0.000 1.336 183 I HN 0.740 nan 8.210 nan 0.000 0.565 184 R N 3.419 123.821 120.500 -0.164 0.000 2.756 184 R HA 0.699 5.040 4.340 0.002 0.000 0.273 184 R C 0.182 176.373 176.300 -0.182 0.000 1.030 184 R CA -0.319 55.691 56.100 -0.151 0.000 0.887 184 R CB 0.647 30.865 30.300 -0.137 0.000 1.274 184 R HN 0.734 nan 8.270 nan 0.000 0.461 185 G N -0.000 108.661 108.800 -0.231 0.000 2.650 185 G HA2 -0.174 3.787 3.960 0.002 0.000 0.264 185 G HA3 -0.174 3.787 3.960 0.002 0.000 0.264 185 G C -1.001 173.521 174.900 -0.630 0.000 1.263 185 G CA 0.163 45.049 45.100 -0.357 0.000 0.960 185 G HN 0.854 nan 8.290 nan 0.000 0.548 186 H N 1.139 120.225 119.070 0.026 0.000 2.771 186 H HA 0.469 5.026 4.556 0.002 0.000 0.361 186 H C -0.167 175.191 175.328 0.050 0.000 1.108 186 H CA -0.529 55.537 56.048 0.030 0.000 1.201 186 H CB 1.101 30.873 29.762 0.018 0.000 1.681 186 H HN 0.556 nan 8.280 nan 0.000 0.534 187 N N 3.029 121.814 118.700 0.142 0.000 2.515 187 N HA 0.092 4.833 4.740 0.002 0.000 0.279 187 N C -1.212 174.359 175.510 0.101 0.000 1.164 187 N CA -1.428 51.687 53.050 0.108 0.000 0.982 187 N CB 1.558 40.093 38.487 0.080 0.000 1.170 187 N HN 0.434 nan 8.380 nan 0.000 0.474 188 P HA -0.049 nan 4.420 nan 0.000 0.221 188 P C -0.267 177.060 177.300 0.045 0.000 1.150 188 P CA 1.525 64.658 63.100 0.054 0.000 0.800 188 P CB 0.267 31.997 31.700 0.050 0.000 0.787 189 K N 0.215 120.647 120.400 0.053 0.000 2.477 189 K HA 0.458 4.779 4.320 0.002 0.000 0.255 189 K C -2.535 174.097 176.600 0.052 0.000 0.952 189 K CA -1.551 54.763 56.287 0.045 0.000 0.826 189 K CB 0.381 32.906 32.500 0.041 0.000 1.331 189 K HN -0.208 nan 8.250 nan 0.000 0.437 190 P HA -0.060 nan 4.420 nan 0.000 0.225 190 P C 0.477 177.805 177.300 0.045 0.000 1.148 190 P CA 1.967 65.094 63.100 0.045 0.000 0.779 190 P CB -0.034 31.688 31.700 0.037 0.000 0.780 191 D N -0.975 119.455 120.400 0.049 0.000 2.593 191 D HA 0.241 4.882 4.640 0.002 0.000 0.241 191 D C 1.499 177.842 176.300 0.072 0.000 1.257 191 D CA -0.169 53.864 54.000 0.055 0.000 0.828 191 D CB -0.494 40.336 40.800 0.050 0.000 1.049 191 D HN -0.053 nan 8.370 nan 0.000 0.490 192 S N -0.115 115.629 115.700 0.073 0.000 2.423 192 S HA -0.001 4.470 4.470 0.002 0.000 0.231 192 S C 1.883 176.552 174.600 0.115 0.000 1.014 192 S CA 0.480 58.733 58.200 0.088 0.000 0.965 192 S CB -0.057 63.190 63.200 0.080 0.000 0.785 192 S HN 0.637 nan 8.310 nan 0.000 0.495 193 L N 0.727 122.011 121.223 0.102 0.000 2.567 193 L HA 0.081 4.422 4.340 0.002 0.000 0.225 193 L C 1.408 178.350 176.870 0.120 0.000 1.119 193 L CA 0.206 55.113 54.840 0.112 0.000 0.871 193 L CB -0.334 41.768 42.059 0.073 0.000 1.036 193 L HN 0.095 nan 8.230 nan 0.000 0.459 194 D N -0.056 120.412 120.400 0.113 0.000 2.149 194 D HA -0.263 4.378 4.640 0.002 0.000 0.198 194 D C 1.757 178.128 176.300 0.119 0.000 0.990 194 D CA 1.344 55.399 54.000 0.092 0.000 0.839 194 D CB -0.120 40.728 40.800 0.079 0.000 0.948 194 D HN 0.305 nan 8.370 nan 0.000 0.460 195 Y N 1.393 121.736 120.300 0.072 0.000 2.049 195 Y HA -0.262 4.289 4.550 0.001 0.000 0.277 195 Y C 2.295 178.310 175.900 0.192 0.000 1.143 195 Y CA 2.233 60.409 58.100 0.127 0.000 1.115 195 Y CB -0.612 37.925 38.460 0.127 0.000 0.975 195 Y HN -0.039 nan 8.280 nan 0.000 0.487 196 A N 0.715 123.666 122.820 0.220 0.000 1.883 196 A HA -0.227 4.094 4.320 0.002 0.000 0.217 196 A C 2.303 179.902 177.584 0.026 0.000 1.186 196 A CA 2.101 54.200 52.037 0.102 0.000 0.624 196 A CB -0.737 18.372 19.000 0.183 0.000 0.822 196 A HN 0.600 nan 8.150 nan 0.000 0.444 197 R N -1.111 119.409 120.500 0.033 0.000 2.092 197 R HA -0.074 4.267 4.340 0.002 0.000 0.231 197 R C 2.376 178.654 176.300 -0.037 0.000 1.119 197 R CA 0.999 57.103 56.100 0.007 0.000 0.970 197 R CB -0.604 29.705 30.300 0.016 0.000 0.864 197 R HN 0.539 nan 8.270 nan 0.000 0.440 198 G N -0.305 108.447 108.800 -0.082 0.000 2.448 198 G HA2 -0.251 3.710 3.960 0.002 0.000 0.219 198 G HA3 -0.251 3.710 3.960 0.002 0.000 0.219 198 G C 0.780 175.524 174.900 -0.260 0.000 1.127 198 G CA 0.806 45.805 45.100 -0.169 0.000 0.766 198 G HN 0.411 nan 8.290 nan 0.000 0.552 199 H N -0.701 118.251 119.070 -0.196 0.000 2.539 199 H HA 0.337 4.894 4.556 0.001 0.000 0.267 199 H C 1.990 177.258 175.328 -0.099 0.000 0.982 199 H CA 0.528 56.466 56.048 -0.184 0.000 1.146 199 H CB 0.462 30.044 29.762 -0.300 0.000 1.382 199 H HN 0.412 nan 8.280 nan 0.000 0.577 200 G N 0.184 108.990 108.800 0.010 0.000 2.141 200 G HA2 -0.266 3.695 3.960 0.002 0.000 0.231 200 G HA3 -0.266 3.695 3.960 0.002 0.000 0.231 200 G C -0.029 174.885 174.900 0.024 0.000 0.984 200 G CA 0.156 45.264 45.100 0.013 0.000 0.660 200 G HN 0.206 nan 8.290 nan 0.000 0.525 201 V N 0.922 120.855 119.914 0.030 0.000 2.572 201 V HA 0.454 4.575 4.120 0.002 0.000 0.291 201 V C 1.080 177.188 176.094 0.024 0.000 1.039 201 V CA -0.176 62.144 62.300 0.032 0.000 1.055 201 V CB 1.294 33.144 31.823 0.043 0.000 0.969 201 V HN 0.470 nan 8.190 nan 0.000 0.482 202 R N 4.663 125.175 120.500 0.021 0.000 2.210 202 R HA 0.393 4.734 4.340 0.002 0.000 0.338 202 R C -1.057 175.250 176.300 0.011 0.000 1.062 202 R CA -0.044 56.065 56.100 0.016 0.000 0.902 202 R CB 0.593 30.902 30.300 0.016 0.000 1.050 202 R HN 0.509 nan 8.270 nan 0.000 0.461 203 V N 6.064 125.984 119.914 0.010 0.000 2.370 203 V HA 0.317 4.438 4.120 0.002 0.000 0.279 203 V C -0.431 175.663 176.094 0.001 0.000 1.029 203 V CA -0.742 61.559 62.300 0.001 0.000 0.870 203 V CB 1.691 33.518 31.823 0.007 0.000 0.984 203 V HN 0.495 nan 8.190 nan 0.000 0.451 204 V N 5.058 124.969 119.914 -0.004 0.000 2.293 204 V HA 0.295 4.416 4.120 0.002 0.000 0.275 204 V C 0.701 176.798 176.094 0.005 0.000 1.021 204 V CA -0.502 61.809 62.300 0.018 0.000 0.815 204 V CB 1.546 33.400 31.823 0.051 0.000 1.025 204 V HN 1.032 nan 8.190 nan 0.000 0.448 205 T N 2.228 116.785 114.554 0.006 0.000 2.802 205 T HA 0.382 4.733 4.350 0.002 0.000 0.305 205 T C 1.561 176.275 174.700 0.023 0.000 1.053 205 T CA 0.220 62.313 62.100 -0.012 0.000 1.058 205 T CB 1.440 70.300 68.868 -0.014 0.000 0.988 205 T HN 0.704 nan 8.240 nan 0.000 0.539 206 A N 1.222 124.035 122.820 -0.013 0.000 1.940 206 A HA -0.117 4.204 4.320 0.002 0.000 0.219 206 A C 2.051 179.694 177.584 0.098 0.000 1.176 206 A CA 1.833 53.886 52.037 0.026 0.000 0.631 206 A CB -0.992 17.988 19.000 -0.034 0.000 0.814 206 A HN 0.918 nan 8.150 nan 0.000 0.446 207 D N -0.711 119.715 120.400 0.043 0.000 2.084 207 D HA -0.164 4.477 4.640 0.002 0.000 0.194 207 D C 1.922 178.246 176.300 0.041 0.000 0.990 207 D CA 1.589 55.609 54.000 0.035 0.000 0.826 207 D CB -0.432 40.372 40.800 0.007 0.000 0.971 207 D HN 0.738 nan 8.370 nan 0.000 0.453 208 E N -0.489 119.737 120.200 0.043 0.000 2.153 208 E HA -0.183 4.168 4.350 0.002 0.000 0.194 208 E C 2.003 178.625 176.600 0.035 0.000 0.988 208 E CA 0.398 56.815 56.400 0.027 0.000 0.811 208 E CB -0.216 29.500 29.700 0.026 0.000 0.746 208 E HN 0.202 nan 8.360 nan 0.000 0.466 209 F N 0.856 120.782 119.950 -0.039 0.000 2.161 209 F HA -0.062 4.466 4.527 0.001 0.000 0.300 209 F C 1.928 177.706 175.800 -0.036 0.000 1.089 209 F CA 1.906 59.882 58.000 -0.040 0.000 1.282 209 F CB -0.595 38.375 39.000 -0.050 0.000 1.010 209 F HN 0.052 nan 8.300 nan 0.000 0.485 210 G N -0.598 108.169 108.800 -0.055 0.000 2.408 210 G HA2 -0.219 3.742 3.960 0.002 0.000 0.217 210 G HA3 -0.219 3.742 3.960 0.002 0.000 0.217 210 G C 1.535 176.329 174.900 -0.176 0.000 1.150 210 G CA 1.069 46.092 45.100 -0.128 0.000 0.776 210 G HN 0.516 nan 8.290 nan 0.000 0.542 211 E N 0.860 120.985 120.200 -0.125 0.000 2.046 211 E HA 0.155 4.506 4.350 0.002 0.000 0.190 211 E C 2.403 178.915 176.600 -0.146 0.000 0.982 211 E CA 0.869 57.206 56.400 -0.106 0.000 0.800 211 E CB -0.526 29.137 29.700 -0.061 0.000 0.756 211 E HN 0.404 nan 8.360 nan 0.000 0.449 212 L N -0.755 120.361 121.223 -0.178 0.000 2.093 212 L HA 0.248 4.589 4.340 0.002 0.000 0.208 212 L C 1.732 178.441 176.870 -0.269 0.000 1.085 212 L CA 0.758 55.488 54.840 -0.184 0.000 0.755 212 L CB -0.668 41.305 42.059 -0.143 0.000 0.904 212 L HN 0.715 nan 8.230 nan 0.000 0.435 213 G N -1.266 107.243 108.800 -0.485 0.000 2.796 213 G HA2 -0.229 3.732 3.960 0.002 0.000 0.571 213 G HA3 -0.229 3.732 3.960 0.002 0.000 0.571 213 G C 0.328 174.904 174.900 -0.539 0.000 1.370 213 G CA -0.440 44.348 45.100 -0.520 0.000 0.856 213 G HN -0.151 nan 8.290 nan 0.000 0.538 214 V N 1.465 121.185 119.914 -0.323 0.000 2.295 214 V HA -0.017 4.104 4.120 0.002 0.000 0.246 214 V C 3.224 179.301 176.094 -0.029 0.000 1.049 214 V CA 3.417 65.681 62.300 -0.060 0.000 1.024 214 V CB -1.287 30.560 31.823 0.040 0.000 0.648 214 V HN 1.579 nan 8.190 nan 0.000 0.447 215 G N 0.029 108.796 108.800 -0.055 0.000 2.446 215 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 215 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 215 G C 1.653 176.532 174.900 -0.036 0.000 1.168 215 G CA 1.007 46.087 45.100 -0.033 0.000 0.771 215 G HN 0.590 nan 8.290 nan 0.000 0.551 216 G N 0.166 108.925 108.800 -0.069 0.000 2.440 216 G HA2 -0.177 3.784 3.960 0.002 0.000 0.218 216 G HA3 -0.177 3.784 3.960 0.002 0.000 0.218 216 G C 1.856 176.738 174.900 -0.030 0.000 1.154 216 G CA 1.806 46.871 45.100 -0.059 0.000 0.767 216 G HN 0.399 nan 8.290 nan 0.000 0.552 217 T N 1.555 116.095 114.554 -0.024 0.000 2.821 217 T HA 0.082 4.433 4.350 0.002 0.000 0.267 217 T C 2.802 177.538 174.700 0.059 0.000 1.046 217 T CA 1.350 63.483 62.100 0.055 0.000 1.139 217 T CB -0.312 68.674 68.868 0.197 0.000 0.871 217 T HN 0.378 nan 8.240 nan 0.000 0.454 218 A N 2.057 124.906 122.820 0.048 0.000 1.902 218 A HA -0.161 4.160 4.320 0.002 0.000 0.217 218 A C 2.124 179.721 177.584 0.022 0.000 1.181 218 A CA 1.653 53.713 52.037 0.039 0.000 0.623 218 A CB -0.584 18.434 19.000 0.031 0.000 0.818 218 A HN 0.339 nan 8.150 nan 0.000 0.443 219 D N -0.419 119.988 120.400 0.011 0.000 2.117 219 D HA -0.126 4.515 4.640 0.002 0.000 0.197 219 D C 1.859 178.165 176.300 0.009 0.000 0.987 219 D CA 1.287 55.290 54.000 0.005 0.000 0.829 219 D CB -0.424 40.373 40.800 -0.004 0.000 0.961 219 D HN 0.346 nan 8.370 nan 0.000 0.460 220 L N 1.073 122.304 121.223 0.013 0.000 2.042 220 L HA -0.120 4.221 4.340 0.002 0.000 0.210 220 L C 2.117 179.000 176.870 0.021 0.000 1.076 220 L CA 1.320 56.170 54.840 0.016 0.000 0.749 220 L CB -0.532 41.539 42.059 0.020 0.000 0.893 220 L HN -0.008 nan 8.230 nan 0.000 0.432 221 I N -0.929 119.658 120.570 0.028 0.000 2.163 221 I HA -0.294 3.877 4.170 0.002 0.000 0.240 221 I C 2.664 178.794 176.117 0.023 0.000 1.081 221 I CA 1.215 62.533 61.300 0.030 0.000 1.353 221 I CB -0.364 37.658 38.000 0.037 0.000 1.054 221 I HN 0.223 nan 8.210 nan 0.000 0.407 222 R N 0.656 121.167 120.500 0.018 0.000 2.091 222 R HA -0.213 4.128 4.340 0.002 0.000 0.238 222 R C 2.573 178.878 176.300 0.010 0.000 1.136 222 R CA 2.066 58.172 56.100 0.011 0.000 0.959 222 R CB -0.618 29.685 30.300 0.006 0.000 0.856 222 R HN 0.511 nan 8.270 nan 0.000 0.437 223 E N 1.063 121.269 120.200 0.010 0.000 2.072 223 E HA -0.179 4.172 4.350 0.002 0.000 0.191 223 E C 2.059 178.666 176.600 0.012 0.000 0.985 223 E CA 1.803 58.208 56.400 0.008 0.000 0.801 223 E CB -0.658 29.046 29.700 0.007 0.000 0.750 223 E HN 0.574 nan 8.360 nan 0.000 0.452 224 K N 0.195 120.605 120.400 0.016 0.000 2.296 224 K HA 0.339 4.660 4.320 0.002 0.000 0.200 224 K C 2.333 178.947 176.600 0.023 0.000 1.048 224 K CA 1.074 57.372 56.287 0.019 0.000 0.966 224 K CB -0.342 32.172 32.500 0.022 0.000 0.754 224 K HN 0.332 nan 8.250 nan 0.000 0.466 225 V N -0.703 119.225 119.914 0.023 0.000 2.795 225 V HA 0.259 4.380 4.120 0.002 0.000 0.243 225 V C 1.932 178.037 176.094 0.018 0.000 1.069 225 V CA 0.723 63.038 62.300 0.025 0.000 1.089 225 V CB -0.360 31.480 31.823 0.028 0.000 0.756 225 V HN 0.894 nan 8.190 nan 0.000 0.471 226 G N 0.722 109.529 108.800 0.012 0.000 2.583 226 G HA2 -0.317 3.644 3.960 0.002 0.000 0.292 226 G HA3 -0.317 3.644 3.960 0.002 0.000 0.292 226 G C 0.356 175.257 174.900 0.002 0.000 1.203 226 G CA 0.579 45.683 45.100 0.007 0.000 0.987 226 G HN 0.351 nan 8.290 nan 0.000 0.554 227 Q N 1.147 120.949 119.800 0.003 0.000 2.179 227 Q HA 0.415 4.756 4.340 0.002 0.000 0.213 227 Q C 1.595 177.598 176.000 0.005 0.000 0.833 227 Q CA 0.919 56.721 55.803 -0.001 0.000 0.990 227 Q CB 0.305 29.042 28.738 -0.001 0.000 1.132 227 Q HN 1.018 nan 8.270 nan 0.000 0.493 228 R N 2.900 123.406 120.500 0.010 0.000 2.694 228 R HA 0.253 4.594 4.340 0.002 0.000 0.268 228 R C -2.333 173.971 176.300 0.005 0.000 1.061 228 R CA -1.112 54.997 56.100 0.016 0.000 1.133 228 R CB -1.670 28.644 30.300 0.023 0.000 1.020 228 R HN 0.030 nan 8.270 nan 0.000 0.475 229 P HA 0.168 nan 4.420 nan 0.000 0.267 229 P C -0.762 176.517 177.300 -0.035 0.000 1.209 229 P CA 0.039 63.106 63.100 -0.056 0.000 0.763 229 P CB 1.084 32.725 31.700 -0.097 0.000 0.816 230 V N 5.518 125.410 119.914 -0.037 0.000 2.628 230 V HA 0.420 4.541 4.120 0.002 0.000 0.306 230 V C -1.421 174.691 176.094 0.029 0.000 1.045 230 V CA -1.038 61.275 62.300 0.022 0.000 0.905 230 V CB 1.772 33.615 31.823 0.034 0.000 0.997 230 V HN 0.444 nan 8.190 nan 0.000 0.436 231 Y N 4.876 125.168 120.300 -0.012 0.000 2.335 231 Y HA 0.659 5.210 4.550 0.001 0.000 0.338 231 Y C -0.392 175.580 175.900 0.120 0.000 0.977 231 Y CA -0.520 57.581 58.100 0.002 0.000 1.114 231 Y CB 1.825 40.299 38.460 0.023 0.000 1.182 231 Y HN 0.442 nan 8.280 nan 0.000 0.463 232 V N 5.699 125.495 119.914 -0.197 0.000 2.328 232 V HA 0.306 4.427 4.120 0.002 0.000 0.278 232 V C -0.228 175.897 176.094 0.052 0.000 1.021 232 V CA -0.534 61.800 62.300 0.057 0.000 0.838 232 V CB 0.979 32.909 31.823 0.179 0.000 0.999 232 V HN 0.778 nan 8.190 nan 0.000 0.447 233 S N 4.652 120.536 115.700 0.307 0.000 2.433 233 S HA 0.673 5.143 4.470 0.002 0.000 0.310 233 S C -0.646 174.219 174.600 0.442 0.000 1.097 233 S CA -0.438 58.054 58.200 0.486 0.000 1.103 233 S CB 1.152 64.870 63.200 0.862 0.000 0.992 233 S HN 0.468 nan 8.310 nan 0.000 0.469 234 V N 5.390 125.470 119.914 0.276 0.000 2.378 234 V HA 0.389 4.509 4.120 0.002 0.000 0.288 234 V C -0.207 175.915 176.094 0.047 0.000 1.016 234 V CA -0.947 61.448 62.300 0.158 0.000 0.840 234 V CB 1.639 33.498 31.823 0.060 0.000 0.994 234 V HN 0.836 nan 8.190 nan 0.000 0.431 235 D N 3.581 124.016 120.400 0.058 0.000 2.280 235 D HA 0.182 4.823 4.640 0.002 0.000 0.243 235 D C 0.875 177.173 176.300 -0.002 0.000 1.129 235 D CA -0.393 53.572 54.000 -0.059 0.000 0.848 235 D CB 1.758 42.636 40.800 0.131 0.000 1.107 235 D HN 0.407 nan 8.370 nan 0.000 0.471 236 I N 3.675 124.242 120.570 -0.004 0.000 2.399 236 I HA -0.269 3.902 4.170 0.002 0.000 0.254 236 I C 1.415 177.551 176.117 0.031 0.000 1.146 236 I CA 1.407 62.719 61.300 0.020 0.000 1.412 236 I CB -0.191 37.833 38.000 0.040 0.000 1.076 236 I HN 0.457 nan 8.210 nan 0.000 0.432 237 D N -0.749 119.682 120.400 0.051 0.000 2.371 237 D HA -0.115 4.526 4.640 0.002 0.000 0.234 237 D C 1.992 178.287 176.300 -0.009 0.000 1.049 237 D CA 0.585 54.619 54.000 0.056 0.000 0.907 237 D CB -0.842 40.035 40.800 0.128 0.000 0.891 237 D HN 0.268 nan 8.370 nan 0.000 0.531 238 V N 0.337 120.226 119.914 -0.040 0.000 2.515 238 V HA -0.075 4.046 4.120 0.002 0.000 0.250 238 V C 1.125 177.150 176.094 -0.114 0.000 1.058 238 V CA 1.253 63.486 62.300 -0.113 0.000 1.064 238 V CB 0.012 31.752 31.823 -0.139 0.000 0.675 238 V HN 0.319 nan 8.190 nan 0.000 0.461 239 V N -0.526 119.349 119.914 -0.065 0.000 2.834 239 V HA 0.350 4.471 4.120 0.002 0.000 0.301 239 V C 0.414 176.544 176.094 0.060 0.000 1.066 239 V CA -0.927 61.346 62.300 -0.045 0.000 1.052 239 V CB 1.002 32.804 31.823 -0.036 0.000 1.021 239 V HN 0.417 nan 8.190 nan 0.000 0.480 240 D N 3.523 124.010 120.400 0.144 0.000 2.478 240 D HA 0.077 4.718 4.640 0.002 0.000 0.234 240 D C -1.647 174.772 176.300 0.198 0.000 1.154 240 D CA -0.853 53.263 54.000 0.193 0.000 0.874 240 D CB 1.769 42.742 40.800 0.288 0.000 1.198 240 D HN 0.434 nan 8.370 nan 0.000 0.455 241 P HA -0.159 nan 4.420 nan 0.000 0.218 241 P C 0.813 178.132 177.300 0.031 0.000 1.146 241 P CA 1.636 64.777 63.100 0.069 0.000 0.820 241 P CB 0.112 31.841 31.700 0.048 0.000 0.778 242 A N -1.571 121.232 122.820 -0.028 0.000 1.933 242 A HA -0.172 4.148 4.320 0.002 0.000 0.218 242 A C 1.731 179.116 177.584 -0.333 0.000 1.175 242 A CA 1.521 53.419 52.037 -0.232 0.000 0.628 242 A CB -1.616 17.137 19.000 -0.412 0.000 0.814 242 A HN 0.154 nan 8.150 nan 0.000 0.444 243 F N -1.002 118.955 119.950 0.012 0.000 2.569 243 F HA 0.401 4.929 4.527 0.002 0.000 0.295 243 F C 1.388 177.198 175.800 0.016 0.000 1.115 243 F CA 0.741 58.747 58.000 0.010 0.000 1.450 243 F CB 0.243 39.244 39.000 0.002 0.000 1.107 243 F HN 0.183 nan 8.300 nan 0.000 0.563 244 A N 0.748 123.673 122.820 0.175 0.000 3.216 244 A HA 0.397 4.718 4.320 0.002 0.000 0.321 244 A C -1.933 175.707 177.584 0.094 0.000 1.042 244 A CA -0.857 51.253 52.037 0.121 0.000 0.838 244 A CB -0.096 18.973 19.000 0.114 0.000 1.136 244 A HN -0.060 nan 8.150 nan 0.000 0.483 245 P HA -0.028 nan 4.420 nan 0.000 0.229 245 P C 1.005 178.379 177.300 0.125 0.000 1.160 245 P CA 1.046 64.197 63.100 0.086 0.000 0.777 245 P CB 0.175 31.916 31.700 0.069 0.000 0.814 246 G N -0.134 108.743 108.800 0.130 0.000 3.209 246 G HA2 0.296 4.257 3.960 0.002 0.000 0.274 246 G HA3 0.296 4.257 3.960 0.002 0.000 0.274 246 G C -0.448 174.536 174.900 0.141 0.000 0.850 246 G CA 0.167 45.369 45.100 0.171 0.000 1.907 246 G HN 0.202 nan 8.290 nan 0.000 0.591 247 T N -0.727 113.885 114.554 0.096 0.000 2.853 247 T HA 0.518 4.869 4.350 0.002 0.000 0.311 247 T C 1.461 176.140 174.700 -0.034 0.000 1.307 247 T CA 0.393 62.530 62.100 0.061 0.000 1.019 247 T CB 1.334 70.248 68.868 0.076 0.000 1.264 247 T HN 0.223 nan 8.240 nan 0.000 0.497 248 G N 0.893 109.700 108.800 0.011 0.000 2.408 248 G HA2 0.087 4.048 3.960 0.002 0.000 0.217 248 G HA3 0.087 4.048 3.960 0.002 0.000 0.217 248 G C 0.678 175.610 174.900 0.054 0.000 1.150 248 G CA 1.266 46.364 45.100 -0.004 0.000 0.776 248 G HN 1.046 nan 8.290 nan 0.000 0.542 249 T N -0.497 114.104 114.554 0.079 0.000 3.317 249 T HA 0.559 4.910 4.350 0.002 0.000 0.361 249 T C -3.042 171.729 174.700 0.118 0.000 1.499 249 T CA -1.770 60.365 62.100 0.060 0.000 1.529 249 T CB 2.158 71.003 68.868 -0.040 0.000 0.997 249 T HN -0.105 nan 8.240 nan 0.000 0.624 250 P HA 0.452 nan 4.420 nan 0.000 0.267 250 P C -0.623 176.726 177.300 0.082 0.000 1.200 250 P CA -0.200 62.944 63.100 0.073 0.000 0.772 250 P CB 0.444 32.170 31.700 0.045 0.000 0.855 251 A N 3.854 126.708 122.820 0.057 0.000 2.457 251 A HA 0.571 4.891 4.320 0.002 0.000 0.283 251 A C -2.664 174.923 177.584 0.006 0.000 1.166 251 A CA -1.673 50.379 52.037 0.026 0.000 0.740 251 A CB 0.432 19.402 19.000 -0.050 0.000 1.181 251 A HN 0.309 nan 8.150 nan 0.000 0.446 252 P HA 0.247 nan 4.420 nan 0.000 0.269 252 P C 1.055 178.360 177.300 0.008 0.000 1.205 252 P CA 1.969 65.082 63.100 0.022 0.000 0.780 252 P CB 0.540 32.257 31.700 0.028 0.000 0.858 253 G N 0.541 109.355 108.800 0.024 0.000 2.256 253 G HA2 -0.066 3.895 3.960 0.002 0.000 0.272 253 G HA3 -0.066 3.895 3.960 0.002 0.000 0.272 253 G C 0.518 175.424 174.900 0.010 0.000 1.076 253 G CA -0.201 44.911 45.100 0.021 0.000 0.882 253 G HN 0.856 nan 8.290 nan 0.000 0.497 254 G N -1.401 107.414 108.800 0.024 0.000 2.557 254 G HA2 0.745 4.706 3.960 0.002 0.000 0.302 254 G HA3 0.745 4.706 3.960 0.002 0.000 0.302 254 G C 0.233 175.125 174.900 -0.013 0.000 1.311 254 G CA -1.004 44.089 45.100 -0.013 0.000 1.030 254 G HN 0.505 nan 8.290 nan 0.000 0.509 255 L N -0.637 120.524 121.223 -0.103 0.000 2.472 255 L HA 0.296 4.637 4.340 0.002 0.000 0.260 255 L C 0.724 177.444 176.870 -0.250 0.000 1.209 255 L CA 0.074 54.817 54.840 -0.161 0.000 0.817 255 L CB 0.590 42.453 42.059 -0.326 0.000 1.106 255 L HN 0.257 nan 8.230 nan 0.000 0.479 256 L N 0.337 121.361 121.223 -0.331 0.000 2.418 256 L HA 0.245 4.586 4.340 0.002 0.000 0.265 256 L C 1.511 177.935 176.870 -0.743 0.000 1.143 256 L CA -0.272 54.097 54.840 -0.784 0.000 0.809 256 L CB 0.810 42.618 42.059 -0.418 0.000 1.124 256 L HN 0.672 nan 8.230 nan 0.000 0.456 257 S N 0.708 115.762 115.700 -1.078 0.000 2.359 257 S HA -0.196 4.275 4.470 0.002 0.000 0.224 257 S C 1.878 176.323 174.600 -0.259 0.000 1.035 257 S CA 1.842 59.760 58.200 -0.470 0.000 1.018 257 S CB -0.271 62.780 63.200 -0.249 0.000 0.876 257 S HN 0.714 nan 8.310 nan 0.000 0.448 258 R N 1.528 121.892 120.500 -0.226 0.000 2.120 258 R HA -0.048 4.293 4.340 0.002 0.000 0.234 258 R C 1.721 177.975 176.300 -0.077 0.000 1.123 258 R CA 1.566 57.601 56.100 -0.109 0.000 0.975 258 R CB -0.570 29.689 30.300 -0.068 0.000 0.866 258 R HN 0.440 nan 8.270 nan 0.000 0.446 259 E N 1.101 121.247 120.200 -0.089 0.000 2.051 259 E HA -0.126 4.225 4.350 0.002 0.000 0.192 259 E C 2.175 178.762 176.600 -0.022 0.000 0.991 259 E CA 1.518 57.929 56.400 0.018 0.000 0.799 259 E CB -0.051 29.704 29.700 0.092 0.000 0.748 259 E HN 0.150 nan 8.360 nan 0.000 0.449 260 V N 1.640 121.477 119.914 -0.129 0.000 2.295 260 V HA -0.243 3.878 4.120 0.002 0.000 0.246 260 V C 2.344 178.395 176.094 -0.071 0.000 1.049 260 V CA 1.451 63.670 62.300 -0.135 0.000 1.024 260 V CB -0.412 31.314 31.823 -0.162 0.000 0.648 260 V HN 0.250 nan 8.190 nan 0.000 0.447 261 L N -0.040 121.143 121.223 -0.066 0.000 2.083 261 L HA -0.160 4.181 4.340 0.002 0.000 0.209 261 L C 2.706 179.565 176.870 -0.018 0.000 1.083 261 L CA 1.550 56.366 54.840 -0.041 0.000 0.752 261 L CB -0.785 41.247 42.059 -0.045 0.000 0.899 261 L HN 0.369 nan 8.230 nan 0.000 0.433 262 A N -0.018 122.796 122.820 -0.009 0.000 1.898 262 A HA -0.213 4.107 4.320 0.002 0.000 0.216 262 A C 2.202 179.804 177.584 0.030 0.000 1.181 262 A CA 1.534 53.579 52.037 0.012 0.000 0.620 262 A CB -0.670 18.342 19.000 0.021 0.000 0.819 262 A HN 0.310 nan 8.150 nan 0.000 0.442 263 L N -0.001 121.248 121.223 0.044 0.000 2.042 263 L HA -0.109 4.232 4.340 0.002 0.000 0.210 263 L C 2.143 179.034 176.870 0.035 0.000 1.076 263 L CA 1.702 56.579 54.840 0.061 0.000 0.749 263 L CB -0.534 41.567 42.059 0.070 0.000 0.893 263 L HN 0.401 nan 8.230 nan 0.000 0.432 264 L N -0.481 120.750 121.223 0.014 0.000 2.447 264 L HA -0.221 4.120 4.340 0.002 0.000 0.225 264 L C 2.968 179.855 176.870 0.028 0.000 1.148 264 L CA 1.041 55.889 54.840 0.013 0.000 0.808 264 L CB -0.928 41.126 42.059 -0.008 0.000 0.928 264 L HN 0.408 nan 8.230 nan 0.000 0.448 265 R N 0.254 120.774 120.500 0.034 0.000 2.152 265 R HA -0.195 4.146 4.340 0.002 0.000 0.232 265 R C 2.198 178.521 176.300 0.038 0.000 1.117 265 R CA 1.547 57.676 56.100 0.049 0.000 0.981 265 R CB -2.187 28.141 30.300 0.046 0.000 0.870 265 R HN 0.780 nan 8.270 nan 0.000 0.451 266 C N -1.277 118.041 119.300 0.031 0.000 2.449 266 C HA 0.133 4.594 4.460 0.002 0.000 0.283 266 C C 2.240 177.239 174.990 0.014 0.000 1.453 266 C CA 0.354 59.384 59.018 0.021 0.000 1.779 266 C CB -1.141 26.615 27.740 0.025 0.000 1.779 266 C HN 0.347 nan 8.230 nan 0.000 0.546 267 V N 2.206 122.135 119.914 0.025 0.000 2.594 267 V HA -0.050 4.071 4.120 0.002 0.000 0.253 267 V C 2.931 179.019 176.094 -0.011 0.000 1.069 267 V CA 2.267 64.586 62.300 0.031 0.000 1.082 267 V CB -1.410 30.457 31.823 0.072 0.000 0.680 267 V HN 0.725 nan 8.190 nan 0.000 0.469 268 G N -0.565 108.217 108.800 -0.030 0.000 2.509 268 G HA2 -0.170 3.791 3.960 0.002 0.000 0.218 268 G HA3 -0.170 3.791 3.960 0.002 0.000 0.218 268 G C 0.978 175.815 174.900 -0.105 0.000 1.124 268 G CA 0.688 45.732 45.100 -0.094 0.000 0.776 268 G HN 0.542 nan 8.290 nan 0.000 0.547 269 D N -0.078 120.285 120.400 -0.062 0.000 2.328 269 D HA 0.204 4.845 4.640 0.002 0.000 0.221 269 D C 1.101 177.365 176.300 -0.060 0.000 1.072 269 D CA 0.130 54.096 54.000 -0.057 0.000 0.850 269 D CB 0.694 41.477 40.800 -0.028 0.000 0.922 269 D HN 0.296 nan 8.370 nan 0.000 0.516 270 L N -0.478 120.701 121.223 -0.074 0.000 2.343 270 L HA 0.601 4.942 4.340 0.002 0.000 0.264 270 L C 0.775 177.574 176.870 -0.118 0.000 1.050 270 L CA -1.054 53.747 54.840 -0.064 0.000 0.956 270 L CB 0.637 42.681 42.059 -0.025 0.000 1.576 270 L HN -0.379 nan 8.230 nan 0.000 0.521 271 K N 1.445 121.797 120.400 -0.081 0.000 2.682 271 K HA 0.430 4.751 4.320 0.002 0.000 0.189 271 K C -2.734 173.834 176.600 -0.054 0.000 1.062 271 K CA -1.626 54.614 56.287 -0.078 0.000 0.997 271 K CB -0.280 32.214 32.500 -0.011 0.000 1.405 271 K HN 0.347 nan 8.250 nan 0.000 0.588 272 P HA 0.073 nan 4.420 nan 0.000 0.271 272 P C 0.543 177.802 177.300 -0.068 0.000 1.220 272 P CA 0.082 63.151 63.100 -0.051 0.000 0.768 272 P CB 1.485 33.243 31.700 0.098 0.000 0.848 273 V N 0.211 119.972 119.914 -0.255 0.000 3.380 273 V HA 0.659 4.780 4.120 0.002 0.000 0.307 273 V C 0.490 176.294 176.094 -0.484 0.000 1.434 273 V CA 0.214 62.312 62.300 -0.337 0.000 1.075 273 V CB -0.070 31.355 31.823 -0.664 0.000 0.954 273 V HN 0.782 nan 8.190 nan 0.000 0.444 274 G N 0.660 108.988 108.800 -0.787 0.000 2.376 274 G HA2 0.539 4.500 3.960 0.002 0.000 0.302 274 G HA3 0.539 4.500 3.960 0.002 0.000 0.302 274 G C -1.522 172.569 174.900 -1.348 0.000 1.586 274 G CA -0.232 44.239 45.100 -1.048 0.000 0.907 274 G HN 0.634 nan 8.290 nan 0.000 0.655 275 F N -0.401 119.183 119.950 -0.609 0.000 2.713 275 F HA 0.867 5.395 4.527 0.001 0.000 0.311 275 F C -0.967 174.726 175.800 -0.178 0.000 1.141 275 F CA -1.632 56.008 58.000 -0.600 0.000 0.939 275 F CB 1.664 40.492 39.000 -0.286 0.000 1.325 275 F HN 0.760 nan 8.300 nan 0.000 0.453 276 D N -1.189 119.310 120.400 0.165 0.000 2.602 276 D HA 0.660 5.301 4.640 0.002 0.000 0.236 276 D C -1.897 174.474 176.300 0.118 0.000 1.209 276 D CA -0.778 53.343 54.000 0.201 0.000 0.831 276 D CB 2.151 43.141 40.800 0.316 0.000 1.478 276 D HN 0.481 nan 8.370 nan 0.000 0.438 277 V N 1.035 120.983 119.914 0.055 0.000 2.447 277 V HA 0.528 4.649 4.120 0.002 0.000 0.292 277 V C -0.525 175.567 176.094 -0.003 0.000 1.021 277 V CA -0.550 61.759 62.300 0.015 0.000 0.850 277 V CB 0.886 32.708 31.823 -0.002 0.000 1.005 277 V HN 0.587 nan 8.190 nan 0.000 0.426 278 M N 2.035 121.600 119.600 -0.058 0.000 2.796 278 M HA 0.704 5.185 4.480 0.002 0.000 0.303 278 M C 0.568 176.839 176.300 -0.048 0.000 1.240 278 M CA -0.623 54.635 55.300 -0.071 0.000 0.831 278 M CB 1.170 33.670 32.600 -0.166 0.000 1.750 278 M HN 0.558 nan 8.290 nan 0.000 0.484 279 E N -1.166 119.042 120.200 0.013 0.000 3.628 279 E HA -0.115 4.236 4.350 0.002 0.000 0.309 279 E C -0.757 175.888 176.600 0.074 0.000 0.839 279 E CA 0.324 56.763 56.400 0.065 0.000 1.123 279 E CB -2.176 27.573 29.700 0.080 0.000 1.568 279 E HN 0.517 nan 8.360 nan 0.000 0.440 280 V N 1.614 121.568 119.914 0.067 0.000 2.479 280 V HA 0.155 4.276 4.120 0.002 0.000 0.281 280 V C 0.846 177.008 176.094 0.114 0.000 1.031 280 V CA 0.656 63.009 62.300 0.089 0.000 1.038 280 V CB 1.433 33.307 31.823 0.085 0.000 0.981 280 V HN 0.186 nan 8.190 nan 0.000 0.478 281 S N 7.109 122.896 115.700 0.146 0.000 2.532 281 S HA 0.430 4.901 4.470 0.002 0.000 0.256 281 S C -1.430 173.312 174.600 0.237 0.000 1.298 281 S CA -1.444 56.882 58.200 0.209 0.000 1.166 281 S CB 1.261 64.607 63.200 0.243 0.000 1.022 281 S HN 0.560 nan 8.310 nan 0.000 0.480 282 P HA -0.181 nan 4.420 nan 0.000 0.218 282 P C 1.455 178.798 177.300 0.072 0.000 1.154 282 P CA 0.963 64.137 63.100 0.124 0.000 0.872 282 P CB 0.084 31.850 31.700 0.111 0.000 0.790 283 L N -2.666 118.585 121.223 0.047 0.000 2.127 283 L HA -0.177 4.164 4.340 0.002 0.000 0.211 283 L C 2.017 178.749 176.870 -0.230 0.000 1.089 283 L CA 1.963 56.720 54.840 -0.138 0.000 0.757 283 L CB -2.129 39.785 42.059 -0.243 0.000 0.899 283 L HN 0.125 nan 8.230 nan 0.000 0.434 284 Y N -0.914 119.408 120.300 0.036 0.000 2.466 284 Y HA 0.119 4.670 4.550 0.001 0.000 0.272 284 Y C 1.083 177.003 175.900 0.032 0.000 1.169 284 Y CA -0.951 57.171 58.100 0.037 0.000 1.285 284 Y CB -0.119 38.374 38.460 0.055 0.000 1.078 284 Y HN 0.092 nan 8.280 nan 0.000 0.523 285 D N 0.350 120.829 120.400 0.132 0.000 2.339 285 D HA 0.213 4.854 4.640 0.002 0.000 0.245 285 D C -0.184 176.143 176.300 0.046 0.000 1.115 285 D CA 0.308 54.362 54.000 0.091 0.000 0.917 285 D CB 0.589 41.435 40.800 0.077 0.000 1.192 285 D HN 0.423 nan 8.370 nan 0.000 0.428 286 H N -0.592 118.500 119.070 0.037 0.000 2.646 286 H HA 0.555 5.112 4.556 0.002 0.000 0.328 286 H C 1.117 176.450 175.328 0.007 0.000 0.998 286 H CA -0.566 55.490 56.048 0.013 0.000 1.225 286 H CB 1.026 30.793 29.762 0.009 0.000 1.457 286 H HN 0.738 nan 8.280 nan 0.000 0.505 287 G N 0.842 109.641 108.800 -0.001 0.000 2.168 287 G HA2 0.077 4.037 3.960 0.002 0.000 0.257 287 G HA3 0.077 4.037 3.960 0.002 0.000 0.257 287 G C 2.009 176.912 174.900 0.005 0.000 0.997 287 G CA 1.530 46.628 45.100 -0.003 0.000 0.708 287 G HN 2.553 nan 8.290 nan 0.000 0.520 288 G N -0.364 108.444 108.800 0.013 0.000 2.180 288 G HA2 -0.312 3.648 3.960 0.002 0.000 0.263 288 G HA3 -0.312 3.648 3.960 0.002 0.000 0.263 288 G C 1.353 176.273 174.900 0.034 0.000 0.989 288 G CA 1.325 46.440 45.100 0.025 0.000 0.692 288 G HN 2.062 nan 8.290 nan 0.000 0.526 289 I N -2.698 117.891 120.570 0.033 0.000 2.567 289 I HA -0.049 4.122 4.170 0.002 0.000 0.257 289 I C 2.192 178.347 176.117 0.062 0.000 1.184 289 I CA 1.985 63.310 61.300 0.042 0.000 1.451 289 I CB -0.738 37.283 38.000 0.036 0.000 1.089 289 I HN 0.053 nan 8.210 nan 0.000 0.441 290 T N 0.647 115.242 114.554 0.068 0.000 2.770 290 T HA -0.073 4.278 4.350 0.002 0.000 0.263 290 T C 2.105 176.852 174.700 0.079 0.000 1.039 290 T CA 1.756 63.905 62.100 0.081 0.000 1.142 290 T CB -0.197 68.725 68.868 0.089 0.000 0.868 290 T HN 0.410 nan 8.240 nan 0.000 0.435 291 S N 1.101 116.847 115.700 0.075 0.000 2.382 291 S HA 0.044 4.515 4.470 0.002 0.000 0.228 291 S C 2.034 176.680 174.600 0.076 0.000 1.027 291 S CA 0.753 59.003 58.200 0.083 0.000 0.991 291 S CB -0.389 62.858 63.200 0.078 0.000 0.823 291 S HN 0.393 nan 8.310 nan 0.000 0.469 292 I N 0.912 121.515 120.570 0.055 0.000 2.252 292 I HA -0.163 4.008 4.170 0.002 0.000 0.245 292 I C 2.264 178.406 176.117 0.040 0.000 1.102 292 I CA 0.745 62.066 61.300 0.035 0.000 1.385 292 I CB -0.246 37.766 38.000 0.021 0.000 1.064 292 I HN 0.254 nan 8.210 nan 0.000 0.414 293 L N 1.259 122.515 121.223 0.055 0.000 2.027 293 L HA -0.111 4.229 4.340 0.002 0.000 0.206 293 L C 2.577 179.481 176.870 0.057 0.000 1.074 293 L CA 2.138 57.010 54.840 0.053 0.000 0.745 293 L CB -0.843 41.258 42.059 0.071 0.000 0.898 293 L HN 0.165 nan 8.230 nan 0.000 0.433 294 A N -1.357 121.508 122.820 0.075 0.000 1.948 294 A HA -0.237 4.084 4.320 0.002 0.000 0.220 294 A C 2.267 179.937 177.584 0.144 0.000 1.177 294 A CA 2.456 54.547 52.037 0.090 0.000 0.636 294 A CB -1.304 17.754 19.000 0.097 0.000 0.815 294 A HN 0.555 nan 8.150 nan 0.000 0.449 295 T N -0.660 113.992 114.554 0.163 0.000 2.737 295 T HA -0.123 4.228 4.350 0.002 0.000 0.265 295 T C 1.926 176.707 174.700 0.136 0.000 1.038 295 T CA 1.662 63.894 62.100 0.220 0.000 1.144 295 T CB -0.247 68.646 68.868 0.043 0.000 0.866 295 T HN 0.605 nan 8.240 nan 0.000 0.434 296 E N 1.104 121.333 120.200 0.047 0.000 2.118 296 E HA -0.075 4.276 4.350 0.002 0.000 0.195 296 E C 1.951 178.563 176.600 0.022 0.000 0.992 296 E CA 1.056 57.461 56.400 0.008 0.000 0.804 296 E CB -0.561 29.132 29.700 -0.013 0.000 0.741 296 E HN 0.544 nan 8.360 nan 0.000 0.458 297 I N -0.357 120.233 120.570 0.034 0.000 2.252 297 I HA -0.167 4.003 4.170 0.002 0.000 0.245 297 I C 2.342 178.456 176.117 -0.004 0.000 1.102 297 I CA 1.178 62.480 61.300 0.004 0.000 1.385 297 I CB -0.605 37.395 38.000 0.001 0.000 1.064 297 I HN 0.260 nan 8.210 nan 0.000 0.414 298 G N 0.498 109.344 108.800 0.078 0.000 2.418 298 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 298 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 298 G C 1.868 176.832 174.900 0.107 0.000 1.158 298 G CA 0.822 45.967 45.100 0.076 0.000 0.771 298 G HN 0.485 nan 8.290 nan 0.000 0.545 299 A N 0.755 123.674 122.820 0.166 0.000 1.902 299 A HA -0.037 4.284 4.320 0.002 0.000 0.217 299 A C 2.189 179.787 177.584 0.024 0.000 1.181 299 A CA 2.241 54.328 52.037 0.083 0.000 0.623 299 A CB -0.432 18.565 19.000 -0.005 0.000 0.818 299 A HN 0.375 nan 8.150 nan 0.000 0.443 300 E N 0.209 120.408 120.200 -0.001 0.000 2.077 300 E HA -0.128 4.223 4.350 0.002 0.000 0.193 300 E C 1.840 178.438 176.600 -0.004 0.000 0.989 300 E CA 1.260 57.669 56.400 0.015 0.000 0.800 300 E CB -0.400 29.295 29.700 -0.009 0.000 0.746 300 E HN 0.617 nan 8.360 nan 0.000 0.452 301 L N -0.241 120.887 121.223 -0.158 0.000 2.056 301 L HA -0.150 4.191 4.340 0.002 0.000 0.207 301 L C 2.531 179.203 176.870 -0.330 0.000 1.078 301 L CA 0.905 55.497 54.840 -0.412 0.000 0.749 301 L CB -0.474 41.021 42.059 -0.939 0.000 0.901 301 L HN 0.190 nan 8.230 nan 0.000 0.433 302 L N -1.382 119.728 121.223 -0.190 0.000 2.042 302 L HA -0.280 4.061 4.340 0.002 0.000 0.210 302 L C 2.674 179.644 176.870 0.166 0.000 1.076 302 L CA 1.472 56.344 54.840 0.054 0.000 0.749 302 L CB -0.679 41.469 42.059 0.149 0.000 0.893 302 L HN 0.232 nan 8.230 nan 0.000 0.432 303 Y N 0.636 120.941 120.300 0.008 0.000 2.200 303 Y HA -0.240 4.311 4.550 0.002 0.000 0.290 303 Y C 2.734 178.668 175.900 0.055 0.000 1.137 303 Y CA 1.391 59.499 58.100 0.013 0.000 1.163 303 Y CB -0.108 38.325 38.460 -0.045 0.000 0.988 303 Y HN 0.143 nan 8.280 nan 0.000 0.518 304 Q N -0.804 118.986 119.800 -0.017 0.000 2.226 304 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 304 Q C 2.054 178.022 176.000 -0.053 0.000 0.975 304 Q CA 1.677 57.430 55.803 -0.083 0.000 0.866 304 Q CB -0.950 27.806 28.738 0.030 0.000 0.915 304 Q HN 0.728 nan 8.270 nan 0.000 0.440 305 Y N 1.072 121.375 120.300 0.005 0.000 2.114 305 Y HA -0.224 4.327 4.550 0.002 0.000 0.284 305 Y C 2.247 178.139 175.900 -0.012 0.000 1.143 305 Y CA 1.774 59.938 58.100 0.108 0.000 1.135 305 Y CB -0.365 38.313 38.460 0.363 0.000 0.980 305 Y HN 0.100 nan 8.280 nan 0.000 0.499 306 A N 0.586 123.479 122.820 0.121 0.000 1.883 306 A HA -0.263 4.058 4.320 0.002 0.000 0.217 306 A C 2.363 179.824 177.584 -0.206 0.000 1.186 306 A CA 2.057 54.093 52.037 -0.002 0.000 0.624 306 A CB -0.911 18.080 19.000 -0.016 0.000 0.822 306 A HN 0.564 nan 8.150 nan 0.000 0.444 307 R N -0.500 119.768 120.500 -0.387 0.000 2.096 307 R HA -0.085 4.256 4.340 0.002 0.000 0.235 307 R C 2.138 178.271 176.300 -0.279 0.000 1.127 307 R CA 1.356 57.246 56.100 -0.350 0.000 0.968 307 R CB -0.360 29.688 30.300 -0.419 0.000 0.861 307 R HN 0.452 nan 8.270 nan 0.000 0.440 308 A N 0.285 122.876 122.820 -0.382 0.000 2.119 308 A HA -0.026 4.295 4.320 0.002 0.000 0.217 308 A C 0.220 177.427 177.584 -0.629 0.000 1.153 308 A CA 0.805 52.533 52.037 -0.515 0.000 0.692 308 A CB -0.194 18.406 19.000 -0.667 0.000 0.799 308 A HN 0.326 nan 8.150 nan 0.000 0.458 309 H N 0.000 118.925 119.070 -0.241 0.000 2.539 309 H HA 0.000 4.556 4.556 0.001 0.000 0.296 309 H CA 0.000 55.927 56.048 -0.202 0.000 1.023 309 H CB 0.000 29.579 29.762 -0.304 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496