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 1gq6_1_A 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 VQIGIRGHXX XXXXLDYARG 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 0.000 174.513 174.600 -0.146 0.000 1.055 9 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 9 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 10 P HA 0.341 nan 4.420 nan 0.000 0.267 10 P C 0.733 177.715 177.300 -0.530 0.000 1.200 10 P CA -0.380 62.443 63.100 -0.463 0.000 0.772 10 P CB 0.559 31.750 31.700 -0.850 0.000 0.855 11 R N 0.834 121.104 120.500 -0.383 0.000 2.241 11 R HA -0.125 4.216 4.340 0.001 0.000 0.224 11 R C 1.377 177.570 176.300 -0.179 0.000 1.101 11 R CA 1.313 57.287 56.100 -0.211 0.000 0.995 11 R CB -0.463 29.773 30.300 -0.107 0.000 0.870 11 R HN 0.670 nan 8.270 nan 0.000 0.463 12 Y N -2.317 117.971 120.300 -0.021 0.000 2.457 12 Y HA 0.489 5.040 4.550 0.002 0.000 0.263 12 Y C 0.622 176.513 175.900 -0.014 0.000 1.164 12 Y CA -0.927 57.160 58.100 -0.021 0.000 1.274 12 Y CB -0.132 38.317 38.460 -0.018 0.000 1.097 12 Y HN -0.153 nan 8.280 nan 0.000 0.523 13 A N 0.958 123.637 122.820 -0.235 0.000 2.304 13 A HA 0.632 4.952 4.320 0.001 0.000 0.271 13 A C -0.279 177.280 177.584 -0.042 0.000 1.091 13 A CA -0.323 51.666 52.037 -0.081 0.000 0.812 13 A CB 0.311 19.218 19.000 -0.155 0.000 1.056 13 A HN 0.387 nan 8.150 nan 0.000 0.489 14 Q N -1.448 118.348 119.800 -0.008 0.000 1.900 14 Q HA -0.142 4.198 4.340 0.001 0.000 0.048 14 Q C -0.768 175.231 176.000 -0.001 0.000 1.340 14 Q CA 0.521 56.320 55.803 -0.007 0.000 0.202 14 Q CB -1.069 27.657 28.738 -0.019 0.000 4.630 14 Q HN 0.782 nan 8.270 nan 0.000 0.299 15 I N 3.400 123.966 120.570 -0.007 0.000 2.683 15 I HA 0.039 4.210 4.170 0.001 0.000 0.286 15 I C -1.430 174.674 176.117 -0.022 0.000 1.175 15 I CA -1.091 60.199 61.300 -0.016 0.000 1.429 15 I CB 0.217 38.197 38.000 -0.033 0.000 1.371 15 I HN 0.250 nan 8.210 nan 0.000 0.569 16 P HA 0.107 nan 4.420 nan 0.000 0.271 16 P C -0.578 176.714 177.300 -0.014 0.000 1.233 16 P CA -0.214 62.882 63.100 -0.008 0.000 0.764 16 P CB 0.407 32.113 31.700 0.010 0.000 0.825 17 T N 0.008 114.559 114.554 -0.005 0.000 2.942 17 T HA 0.457 4.807 4.350 0.001 0.000 0.289 17 T C -0.271 174.471 174.700 0.070 0.000 1.044 17 T CA -0.935 61.181 62.100 0.027 0.000 1.023 17 T CB 0.849 69.730 68.868 0.021 0.000 1.123 17 T HN 0.119 nan 8.240 nan 0.000 0.512 18 F N 3.080 123.022 119.950 -0.013 0.000 2.557 18 F HA 0.269 4.796 4.527 0.001 0.000 0.384 18 F C 1.438 177.249 175.800 0.019 0.000 1.057 18 F CA -0.222 57.782 58.000 0.008 0.000 1.169 18 F CB -0.538 38.472 39.000 0.017 0.000 1.070 18 F HN 0.779 nan 8.300 nan 0.000 0.554 19 M N 5.414 124.677 119.600 -0.562 0.000 2.612 19 M HA -0.403 4.078 4.480 0.001 0.000 0.194 19 M C 0.752 176.987 176.300 -0.109 0.000 0.530 19 M CA 1.232 56.317 55.300 -0.357 0.000 0.548 19 M CB -1.278 31.122 32.600 -0.334 0.000 2.013 19 M HN 0.802 nan 8.290 nan 0.000 0.711 20 R N -2.658 117.786 120.500 -0.092 0.000 3.875 20 R HA -0.173 4.168 4.340 0.001 0.000 0.321 20 R C -0.244 176.020 176.300 -0.060 0.000 1.196 20 R CA 0.781 56.850 56.100 -0.051 0.000 0.868 20 R CB -2.322 27.957 30.300 -0.035 0.000 1.333 20 R HN 0.541 nan 8.270 nan 0.000 0.522 21 L N 1.823 122.990 121.223 -0.093 0.000 2.482 21 L HA 0.177 4.518 4.340 0.001 0.000 0.273 21 L C -1.336 175.492 176.870 -0.070 0.000 1.228 21 L CA -1.567 53.178 54.840 -0.159 0.000 0.827 21 L CB -0.015 41.929 42.059 -0.192 0.000 1.099 21 L HN -0.179 nan 8.230 nan 0.000 0.494 22 P HA 0.008 nan 4.420 nan 0.000 0.269 22 P C -1.189 176.122 177.300 0.018 0.000 1.215 22 P CA 0.057 63.149 63.100 -0.013 0.000 0.780 22 P CB 0.378 32.072 31.700 -0.011 0.000 0.898 23 H N 0.989 120.030 119.070 -0.048 0.000 2.457 23 H HA 0.520 5.077 4.556 0.001 0.000 0.335 23 H C -1.170 174.137 175.328 -0.035 0.000 1.115 23 H CA -0.271 55.748 56.048 -0.047 0.000 1.219 23 H CB 0.703 30.452 29.762 -0.022 0.000 1.471 23 H HN 0.172 nan 8.280 nan 0.000 0.491 24 D N 5.929 125.962 120.400 -0.612 0.000 2.478 24 D HA 0.148 4.788 4.640 0.001 0.000 0.240 24 D C -2.341 173.666 176.300 -0.490 0.000 1.364 24 D CA -1.895 51.817 54.000 -0.480 0.000 0.987 24 D CB 2.161 42.858 40.800 -0.172 0.000 1.328 24 D HN 0.378 nan 8.370 nan 0.000 0.584 25 P HA 0.048 nan 4.420 nan 0.000 0.241 25 P C 0.229 177.487 177.300 -0.069 0.000 1.191 25 P CA 0.716 63.703 63.100 -0.187 0.000 0.771 25 P CB 0.318 31.976 31.700 -0.070 0.000 0.929 26 Q N 0.567 120.322 119.800 -0.075 0.000 3.048 26 Q HA 0.382 4.722 4.340 0.001 0.000 0.337 26 Q C -2.627 173.378 176.000 0.009 0.000 0.845 26 Q CA -1.619 54.164 55.803 -0.033 0.000 0.942 26 Q CB -0.080 28.638 28.738 -0.033 0.000 1.454 26 Q HN 0.265 nan 8.270 nan 0.000 0.392 27 P HA 0.608 nan 4.420 nan 0.000 0.271 27 P C -0.272 177.148 177.300 0.199 0.000 1.216 27 P CA 0.321 63.520 63.100 0.165 0.000 0.771 27 P CB 0.987 32.712 31.700 0.041 0.000 0.864 28 R N 0.572 121.211 120.500 0.231 0.000 2.604 28 R HA 0.638 4.979 4.340 0.001 0.000 0.281 28 R C 0.746 177.028 176.300 -0.030 0.000 1.020 28 R CA -0.184 55.974 56.100 0.098 0.000 0.899 28 R CB 0.504 30.820 30.300 0.025 0.000 1.205 28 R HN 0.801 nan 8.270 nan 0.000 0.450 29 G N -0.061 108.719 108.800 -0.032 0.000 2.157 29 G HA2 -0.210 3.751 3.960 0.001 0.000 0.248 29 G HA3 -0.210 3.751 3.960 0.001 0.000 0.248 29 G C -0.069 174.709 174.900 -0.204 0.000 0.979 29 G CA 0.528 45.544 45.100 -0.139 0.000 0.650 29 G HN 0.856 nan 8.290 nan 0.000 0.529 30 Y N 0.435 120.744 120.300 0.015 0.000 2.334 30 Y HA 0.481 5.032 4.550 0.001 0.000 0.325 30 Y C 1.595 177.512 175.900 0.028 0.000 1.308 30 Y CA -0.211 57.902 58.100 0.022 0.000 1.389 30 Y CB 0.629 39.099 38.460 0.016 0.000 1.328 30 Y HN -0.020 nan 8.280 nan 0.000 0.532 31 D N -0.128 120.407 120.400 0.226 0.000 2.146 31 D HA 0.022 4.663 4.640 0.001 0.000 0.209 31 D C -0.438 175.877 176.300 0.025 0.000 0.973 31 D CA 1.363 55.448 54.000 0.141 0.000 0.860 31 D CB 0.146 41.062 40.800 0.193 0.000 1.015 31 D HN 0.130 nan 8.370 nan 0.000 0.465 32 V N 1.557 121.487 119.914 0.026 0.000 2.577 32 V HA 0.298 4.418 4.120 0.001 0.000 0.303 32 V C -0.158 175.947 176.094 0.018 0.000 1.042 32 V CA -0.809 61.459 62.300 -0.053 0.000 0.872 32 V CB 2.623 34.374 31.823 -0.121 0.000 0.998 32 V HN -0.211 nan 8.190 nan 0.000 0.423 33 V N 5.199 125.137 119.914 0.039 0.000 2.394 33 V HA 0.403 4.524 4.120 0.001 0.000 0.282 33 V C 0.003 176.123 176.094 0.043 0.000 1.031 33 V CA -0.592 61.709 62.300 0.002 0.000 0.881 33 V CB 1.953 33.795 31.823 0.032 0.000 0.982 33 V HN 0.637 nan 8.190 nan 0.000 0.451 34 V N 6.580 126.485 119.914 -0.017 0.000 2.406 34 V HA 0.416 4.536 4.120 0.001 0.000 0.272 34 V C -0.179 175.876 176.094 -0.065 0.000 1.043 34 V CA -0.234 62.033 62.300 -0.056 0.000 0.915 34 V CB 1.213 32.968 31.823 -0.112 0.000 0.988 34 V HN 0.684 nan 8.190 nan 0.000 0.466 35 I N 4.440 124.960 120.570 -0.083 0.000 2.466 35 I HA 0.773 4.944 4.170 0.001 0.000 0.289 35 I C 0.527 176.553 176.117 -0.153 0.000 1.026 35 I CA 0.042 61.264 61.300 -0.129 0.000 1.078 35 I CB 1.630 39.509 38.000 -0.203 0.000 1.249 35 I HN 0.621 nan 8.210 nan 0.000 0.429 36 G N 5.484 114.201 108.800 -0.139 0.000 2.444 36 G HA2 0.600 4.561 3.960 0.001 0.000 0.268 36 G HA3 0.600 4.561 3.960 0.001 0.000 0.268 36 G C -0.809 173.996 174.900 -0.159 0.000 1.203 36 G CA -0.234 44.793 45.100 -0.122 0.000 0.835 36 G HN 0.983 nan 8.290 nan 0.000 0.543 37 A N 3.627 126.376 122.820 -0.119 0.000 2.978 37 A HA 0.626 4.947 4.320 0.001 0.000 0.341 37 A C -2.388 175.165 177.584 -0.051 0.000 1.105 37 A CA -1.289 50.677 52.037 -0.117 0.000 0.819 37 A CB 1.236 20.171 19.000 -0.109 0.000 1.080 37 A HN 0.455 nan 8.150 nan 0.000 0.476 38 P HA 0.226 nan 4.420 nan 0.000 0.252 38 P C -1.211 176.066 177.300 -0.038 0.000 1.727 38 P CA 0.339 63.389 63.100 -0.084 0.000 1.134 38 P CB -0.555 31.061 31.700 -0.139 0.000 1.876 39 Y N 2.802 123.007 120.300 -0.158 0.000 2.482 39 Y HA 0.349 4.900 4.550 0.001 0.000 0.334 39 Y C -1.003 174.834 175.900 -0.105 0.000 1.091 39 Y CA -0.873 57.136 58.100 -0.151 0.000 1.027 39 Y CB 1.917 40.292 38.460 -0.141 0.000 1.306 39 Y HN 0.107 nan 8.280 nan 0.000 0.446 40 D N 1.436 121.404 120.400 -0.719 0.000 2.620 40 D HA 0.207 4.848 4.640 0.001 0.000 0.260 40 D C 1.305 177.143 176.300 -0.770 0.000 1.367 40 D CA 0.288 53.945 54.000 -0.572 0.000 0.805 40 D CB 0.355 40.995 40.800 -0.266 0.000 1.096 40 D HN 0.744 nan 8.370 nan 0.000 0.488 41 G N 0.338 108.196 108.800 -1.571 0.000 2.559 41 G HA2 -0.017 3.944 3.960 0.001 0.000 0.216 41 G HA3 -0.017 3.944 3.960 0.001 0.000 0.216 41 G C 1.299 176.015 174.900 -0.306 0.000 1.126 41 G CA 0.424 45.027 45.100 -0.828 0.000 0.778 41 G HN 0.423 nan 8.290 nan 0.000 0.543 42 G N 0.136 108.792 108.800 -0.241 0.000 3.042 42 G HA2 0.221 4.182 3.960 0.001 0.000 0.212 42 G HA3 0.221 4.182 3.960 0.001 0.000 0.212 42 G C 0.912 175.669 174.900 -0.239 0.000 1.166 42 G CA 0.573 45.666 45.100 -0.013 0.000 0.767 42 G HN 0.501 nan 8.290 nan 0.000 0.546 43 T N -0.594 113.724 114.554 -0.393 0.000 2.870 43 T HA 0.351 4.702 4.350 0.001 0.000 0.300 43 T C 1.453 175.924 174.700 -0.382 0.000 0.989 43 T CA 0.357 62.068 62.100 -0.648 0.000 1.139 43 T CB 1.694 70.351 68.868 -0.352 0.000 0.920 43 T HN 0.154 nan 8.240 nan 0.000 0.537 44 S N 1.730 117.222 115.700 -0.347 0.000 2.503 44 S HA 0.116 4.587 4.470 0.001 0.000 0.215 44 S C 0.752 175.446 174.600 0.156 0.000 1.003 44 S CA -0.422 57.807 58.200 0.049 0.000 0.910 44 S CB -0.486 62.863 63.200 0.249 0.000 0.790 44 S HN 0.825 nan 8.310 nan 0.000 0.514 45 Y N 1.889 122.177 120.300 -0.021 0.000 2.725 45 Y HA 0.517 5.067 4.550 0.001 0.000 0.112 45 Y C -0.220 175.661 175.900 -0.031 0.000 0.888 45 Y CA -0.976 57.120 58.100 -0.006 0.000 1.840 45 Y CB 0.032 38.501 38.460 0.015 0.000 1.177 45 Y HN -0.035 nan 8.280 nan 0.000 0.263 46 R N 2.867 123.285 120.500 -0.137 0.000 2.340 46 R HA 0.277 4.618 4.340 0.001 0.000 0.300 46 R C -2.384 173.886 176.300 -0.049 0.000 1.069 46 R CA -1.604 54.382 56.100 -0.189 0.000 0.984 46 R CB 0.374 30.454 30.300 -0.366 0.000 1.003 46 R HN 0.276 nan 8.270 nan 0.000 0.459 47 P HA 0.265 nan 4.420 nan 0.000 0.306 47 P C 0.202 177.576 177.300 0.124 0.000 1.309 47 P CA -0.198 62.908 63.100 0.010 0.000 0.759 47 P CB 0.993 32.684 31.700 -0.014 0.000 1.314 48 G N -1.900 106.966 108.800 0.109 0.000 2.284 48 G HA2 -0.193 3.768 3.960 0.001 0.000 0.201 48 G HA3 -0.193 3.768 3.960 0.001 0.000 0.201 48 G C 1.103 176.116 174.900 0.189 0.000 0.998 48 G CA 0.501 45.730 45.100 0.215 0.000 0.651 48 G HN 0.678 nan 8.290 nan 0.000 0.489 49 A N 1.241 124.114 122.820 0.089 0.000 2.178 49 A HA 0.131 4.452 4.320 0.001 0.000 0.218 49 A C 2.197 179.783 177.584 0.003 0.000 1.157 49 A CA 2.099 54.174 52.037 0.063 0.000 0.689 49 A CB -0.568 18.457 19.000 0.041 0.000 0.787 49 A HN 0.982 nan 8.150 nan 0.000 0.465 50 R N -1.648 118.800 120.500 -0.086 0.000 2.152 50 R HA -0.081 4.260 4.340 0.001 0.000 0.232 50 R C 0.807 176.911 176.300 -0.327 0.000 1.117 50 R CA 1.693 57.648 56.100 -0.241 0.000 0.981 50 R CB -0.565 29.500 30.300 -0.391 0.000 0.870 50 R HN 0.400 nan 8.270 nan 0.000 0.451 51 F N 1.196 121.141 119.950 -0.008 0.000 2.765 51 F HA 0.345 4.873 4.527 0.001 0.000 0.302 51 F C 2.318 178.126 175.800 0.013 0.000 1.111 51 F CA 0.309 58.309 58.000 -0.001 0.000 1.359 51 F CB 0.177 39.175 39.000 -0.003 0.000 1.097 51 F HN 0.158 nan 8.300 nan 0.000 0.577 52 G N 1.711 110.596 108.800 0.141 0.000 2.514 52 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 52 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 52 G C -0.560 174.393 174.900 0.089 0.000 1.198 52 G CA 0.881 46.045 45.100 0.108 0.000 0.780 52 G HN 0.213 nan 8.290 nan 0.000 0.565 53 P HA -0.104 nan 4.420 nan 0.000 0.215 53 P C 1.882 179.226 177.300 0.074 0.000 1.153 53 P CA 1.541 64.666 63.100 0.042 0.000 0.853 53 P CB -0.063 31.633 31.700 -0.007 0.000 0.788 54 Q N -0.635 119.218 119.800 0.089 0.000 2.050 54 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 54 Q C 2.033 178.095 176.000 0.104 0.000 0.980 54 Q CA 1.877 57.742 55.803 0.104 0.000 0.840 54 Q CB -0.596 28.242 28.738 0.167 0.000 0.898 54 Q HN 0.094 nan 8.270 nan 0.000 0.424 55 A N 0.536 123.428 122.820 0.120 0.000 1.898 55 A HA -0.136 4.185 4.320 0.001 0.000 0.216 55 A C 1.974 179.613 177.584 0.092 0.000 1.181 55 A CA 1.076 53.168 52.037 0.091 0.000 0.620 55 A CB -0.584 18.470 19.000 0.091 0.000 0.819 55 A HN 0.450 nan 8.150 nan 0.000 0.442 56 I N -0.809 119.830 120.570 0.116 0.000 2.179 56 I HA -0.292 3.878 4.170 0.001 0.000 0.242 56 I C 2.807 179.025 176.117 0.168 0.000 1.088 56 I CA 1.449 62.841 61.300 0.153 0.000 1.357 56 I CB -0.332 37.781 38.000 0.188 0.000 1.051 56 I HN 0.294 nan 8.210 nan 0.000 0.409 57 R N 0.272 120.871 120.500 0.165 0.000 2.083 57 R HA -0.158 4.183 4.340 0.001 0.000 0.237 57 R C 2.495 178.831 176.300 0.060 0.000 1.137 57 R CA 1.931 58.112 56.100 0.136 0.000 0.951 57 R CB -0.466 29.895 30.300 0.103 0.000 0.851 57 R HN 0.297 nan 8.270 nan 0.000 0.434 58 S N 0.732 116.465 115.700 0.055 0.000 2.383 58 S HA -0.117 4.353 4.470 0.001 0.000 0.229 58 S C 1.562 176.176 174.600 0.023 0.000 1.030 58 S CA 1.194 59.415 58.200 0.035 0.000 1.002 58 S CB -0.072 63.149 63.200 0.034 0.000 0.829 58 S HN 0.329 nan 8.310 nan 0.000 0.467 59 E N 1.145 121.361 120.200 0.026 0.000 2.385 59 E HA 0.030 4.380 4.350 0.001 0.000 0.194 59 E C 2.194 178.778 176.600 -0.026 0.000 1.013 59 E CA 0.663 57.069 56.400 0.010 0.000 0.866 59 E CB -0.254 29.461 29.700 0.024 0.000 0.832 59 E HN 0.632 nan 8.360 nan 0.000 0.500 60 S N 0.301 115.972 115.700 -0.049 0.000 2.474 60 S HA -0.046 4.425 4.470 0.001 0.000 0.235 60 S C 2.112 176.595 174.600 -0.194 0.000 0.997 60 S CA 0.918 59.018 58.200 -0.167 0.000 0.949 60 S CB -0.486 62.523 63.200 -0.318 0.000 0.766 60 S HN 0.236 nan 8.310 nan 0.000 0.517 61 G N 1.787 110.514 108.800 -0.123 0.000 2.462 61 G HA2 -0.085 3.876 3.960 0.001 0.000 0.220 61 G HA3 -0.085 3.876 3.960 0.001 0.000 0.220 61 G C 1.289 176.087 174.900 -0.170 0.000 1.121 61 G CA 0.711 45.736 45.100 -0.124 0.000 0.758 61 G HN 0.501 nan 8.290 nan 0.000 0.559 62 L N 0.101 121.239 121.223 -0.142 0.000 2.079 62 L HA 0.030 4.370 4.340 0.001 0.000 0.210 62 L C 0.505 177.194 176.870 -0.302 0.000 1.081 62 L CA 0.838 55.580 54.840 -0.164 0.000 0.752 62 L CB -0.111 41.895 42.059 -0.088 0.000 0.896 62 L HN 0.037 nan 8.230 nan 0.000 0.433 63 I N 0.592 121.000 120.570 -0.271 0.000 2.325 63 I HA 0.156 4.327 4.170 0.001 0.000 0.291 63 I C 0.119 176.068 176.117 -0.279 0.000 1.019 63 I CA -0.261 60.890 61.300 -0.248 0.000 1.302 63 I CB 0.647 38.551 38.000 -0.159 0.000 1.401 63 I HN 0.056 nan 8.210 nan 0.000 0.485 64 H N 4.386 123.426 119.070 -0.050 0.000 2.511 64 H HA 0.209 4.766 4.556 0.002 0.000 0.346 64 H C 0.963 176.232 175.328 -0.098 0.000 1.128 64 H CA -0.282 55.741 56.048 -0.042 0.000 1.342 64 H CB 1.311 31.049 29.762 -0.040 0.000 1.470 64 H HN 0.749 nan 8.280 nan 0.000 0.546 65 G N 1.991 110.777 108.800 -0.023 0.000 3.474 65 G HA2 0.293 4.254 3.960 0.001 0.000 0.269 65 G HA3 0.293 4.254 3.960 0.001 0.000 0.269 65 G C -0.271 174.483 174.900 -0.243 0.000 1.339 65 G CA -0.119 44.791 45.100 -0.315 0.000 1.258 65 G HN 0.272 nan 8.290 nan 0.000 0.560 66 V N 0.072 119.920 119.914 -0.110 0.000 2.531 66 V HA 0.729 4.850 4.120 0.001 0.000 0.301 66 V C 0.796 176.811 176.094 -0.131 0.000 1.034 66 V CA -0.561 61.667 62.300 -0.121 0.000 0.865 66 V CB 1.387 33.154 31.823 -0.094 0.000 0.995 66 V HN 0.302 nan 8.190 nan 0.000 0.424 67 G N 3.894 112.575 108.800 -0.198 0.000 2.532 67 G HA2 0.632 4.593 3.960 0.001 0.000 0.291 67 G HA3 0.632 4.593 3.960 0.001 0.000 0.291 67 G C -0.559 174.260 174.900 -0.136 0.000 1.349 67 G CA -0.700 44.281 45.100 -0.198 0.000 1.038 67 G HN 0.465 nan 8.290 nan 0.000 0.518 68 I N 0.904 121.403 120.570 -0.118 0.000 2.315 68 I HA 0.217 4.388 4.170 0.001 0.000 0.291 68 I C -0.194 175.875 176.117 -0.080 0.000 1.006 68 I CA -0.066 61.186 61.300 -0.080 0.000 1.265 68 I CB 1.078 39.044 38.000 -0.058 0.000 1.387 68 I HN 0.515 nan 8.210 nan 0.000 0.475 69 D N 4.013 124.375 120.400 -0.062 0.000 2.911 69 D HA -0.230 4.411 4.640 0.001 0.000 0.227 69 D C 1.284 177.552 176.300 -0.054 0.000 1.164 69 D CA 1.348 55.320 54.000 -0.047 0.000 0.782 69 D CB -0.720 40.059 40.800 -0.035 0.000 1.094 69 D HN 0.825 nan 8.370 nan 0.000 0.425 70 R N -0.036 120.412 120.500 -0.086 0.000 2.404 70 R HA 0.575 4.916 4.340 0.001 0.000 0.237 70 R C 1.495 177.778 176.300 -0.029 0.000 0.907 70 R CA 1.851 57.889 56.100 -0.103 0.000 1.063 70 R CB 0.159 30.274 30.300 -0.308 0.000 1.134 70 R HN 0.912 nan 8.270 nan 0.000 0.529 71 G N 0.233 109.019 108.800 -0.024 0.000 2.451 71 G HA2 -0.065 3.896 3.960 0.001 0.000 0.208 71 G HA3 -0.065 3.896 3.960 0.001 0.000 0.208 71 G C -2.443 172.464 174.900 0.012 0.000 1.248 71 G CA -0.360 44.747 45.100 0.012 0.000 0.989 71 G HN 0.514 nan 8.290 nan 0.000 0.559 72 P HA 0.465 nan 4.420 nan 0.000 0.267 72 P C 0.792 178.124 177.300 0.053 0.000 1.200 72 P CA 0.799 63.926 63.100 0.045 0.000 0.772 72 P CB 0.151 31.889 31.700 0.063 0.000 0.855 73 G N 1.162 109.978 108.800 0.026 0.000 2.554 73 G HA2 0.090 4.050 3.960 0.001 0.000 0.238 73 G HA3 0.090 4.050 3.960 0.001 0.000 0.238 73 G C 1.054 175.969 174.900 0.024 0.000 1.259 73 G CA -0.243 44.850 45.100 -0.012 0.000 0.843 73 G HN 0.457 nan 8.290 nan 0.000 0.582 74 T N 1.560 116.079 114.554 -0.059 0.000 2.653 74 T HA -0.214 4.137 4.350 0.001 0.000 0.268 74 T C 1.785 176.521 174.700 0.061 0.000 1.035 74 T CA 1.775 63.859 62.100 -0.027 0.000 1.154 74 T CB -0.288 68.394 68.868 -0.310 0.000 0.862 74 T HN 0.396 nan 8.240 nan 0.000 0.441 75 F N 1.306 121.339 119.950 0.139 0.000 2.802 75 F HA 0.150 4.677 4.527 0.001 0.000 0.300 75 F C 1.800 177.663 175.800 0.106 0.000 1.168 75 F CA -0.497 57.576 58.000 0.121 0.000 1.433 75 F CB -0.487 38.576 39.000 0.105 0.000 1.115 75 F HN 0.137 nan 8.300 nan 0.000 0.582 76 D N -0.582 119.956 120.400 0.230 0.000 2.354 76 D HA 0.114 4.754 4.640 0.001 0.000 0.209 76 D C 2.188 178.576 176.300 0.147 0.000 1.015 76 D CA 0.571 54.669 54.000 0.164 0.000 0.867 76 D CB 0.332 41.200 40.800 0.114 0.000 0.933 76 D HN 0.278 nan 8.370 nan 0.000 0.520 77 L N 0.080 121.400 121.223 0.163 0.000 2.388 77 L HA 0.263 4.604 4.340 0.001 0.000 0.209 77 L C 1.005 177.977 176.870 0.170 0.000 1.061 77 L CA 0.333 55.258 54.840 0.141 0.000 0.834 77 L CB 0.220 42.352 42.059 0.121 0.000 1.029 77 L HN -0.082 nan 8.230 nan 0.000 0.473 78 I N -4.092 116.616 120.570 0.230 0.000 2.785 78 I HA 0.352 4.523 4.170 0.001 0.000 0.302 78 I C -0.816 175.467 176.117 0.277 0.000 1.069 78 I CA -0.658 60.796 61.300 0.257 0.000 1.045 78 I CB 2.074 40.264 38.000 0.316 0.000 1.236 78 I HN -0.069 nan 8.210 nan 0.000 0.429 79 N N 3.644 122.487 118.700 0.239 0.000 2.439 79 N HA 0.487 5.228 4.740 0.001 0.000 0.249 79 N C -1.273 174.411 175.510 0.290 0.000 1.003 79 N CA -0.459 52.741 53.050 0.250 0.000 0.942 79 N CB 0.883 39.489 38.487 0.199 0.000 1.115 79 N HN 0.647 nan 8.380 nan 0.000 0.505 80 C N 2.447 121.845 119.300 0.163 0.000 2.667 80 C HA 0.759 5.220 4.460 0.001 0.000 0.323 80 C C -0.150 174.707 174.990 -0.223 0.000 1.214 80 C CA -0.681 58.337 59.018 0.000 0.000 1.721 80 C CB 1.252 29.001 27.740 0.014 0.000 2.275 80 C HN 0.475 nan 8.230 nan 0.000 0.491 81 V N 0.914 120.620 119.914 -0.346 0.000 3.120 81 V HA 0.506 4.627 4.120 0.001 0.000 0.303 81 V C -1.804 174.155 176.094 -0.225 0.000 1.238 81 V CA -0.232 61.808 62.300 -0.433 0.000 1.008 81 V CB 2.233 33.449 31.823 -1.012 0.000 1.064 81 V HN 0.956 nan 8.190 nan 0.000 0.434 82 D N 3.923 124.260 120.400 -0.105 0.000 2.359 82 D HA 0.523 5.163 4.640 0.001 0.000 0.230 82 D C 0.503 176.839 176.300 0.060 0.000 1.118 82 D CA 0.277 54.292 54.000 0.024 0.000 0.844 82 D CB 1.933 42.801 40.800 0.112 0.000 1.059 82 D HN 0.766 nan 8.370 nan 0.000 0.493 83 A N 3.154 125.979 122.820 0.009 0.000 2.302 83 A HA 0.517 4.838 4.320 0.001 0.000 0.219 83 A C 1.290 178.945 177.584 0.118 0.000 1.243 83 A CA 0.628 52.666 52.037 0.001 0.000 0.856 83 A CB -0.646 18.348 19.000 -0.012 0.000 0.893 83 A HN 0.896 nan 8.150 nan 0.000 0.491 84 G N -0.292 108.635 108.800 0.211 0.000 2.539 84 G HA2 -0.171 3.790 3.960 0.001 0.000 0.256 84 G HA3 -0.171 3.790 3.960 0.001 0.000 0.256 84 G C -0.772 174.133 174.900 0.009 0.000 1.233 84 G CA 0.145 45.343 45.100 0.163 0.000 0.936 84 G HN 0.421 nan 8.290 nan 0.000 0.571 85 D N -0.311 120.071 120.400 -0.029 0.000 2.423 85 D HA 0.653 5.294 4.640 0.001 0.000 0.235 85 D C 0.366 176.532 176.300 -0.224 0.000 1.011 85 D CA -0.448 53.475 54.000 -0.128 0.000 0.963 85 D CB 1.410 42.151 40.800 -0.097 0.000 1.349 85 D HN 0.536 nan 8.370 nan 0.000 0.508 86 I N 1.517 121.871 120.570 -0.361 0.000 2.395 86 I HA 0.092 4.262 4.170 0.001 0.000 0.289 86 I C 0.455 176.464 176.117 -0.181 0.000 1.023 86 I CA -0.440 60.606 61.300 -0.422 0.000 1.350 86 I CB 0.416 38.126 38.000 -0.484 0.000 1.409 86 I HN -0.046 nan 8.210 nan 0.000 0.507 87 N N 7.935 126.585 118.700 -0.082 0.000 2.605 87 N HA 0.245 4.986 4.740 0.001 0.000 0.258 87 N C -0.795 174.664 175.510 -0.085 0.000 1.156 87 N CA 0.077 53.091 53.050 -0.061 0.000 1.008 87 N CB 0.312 38.789 38.487 -0.015 0.000 1.354 87 N HN 0.404 nan 8.380 nan 0.000 0.509 88 L N 0.984 122.139 121.223 -0.114 0.000 2.264 88 L HA 0.235 4.575 4.340 0.001 0.000 0.289 88 L C 1.196 178.008 176.870 -0.098 0.000 1.044 88 L CA -0.559 54.198 54.840 -0.138 0.000 0.807 88 L CB 1.377 43.332 42.059 -0.173 0.000 1.192 88 L HN 0.192 nan 8.230 nan 0.000 0.425 89 T N 4.085 118.581 114.554 -0.095 0.000 2.916 89 T HA 0.163 4.514 4.350 0.001 0.000 0.303 89 T C -1.288 173.337 174.700 -0.125 0.000 1.025 89 T CA -1.102 60.927 62.100 -0.118 0.000 1.142 89 T CB 0.858 69.716 68.868 -0.016 0.000 0.947 89 T HN 0.462 nan 8.240 nan 0.000 0.544 90 P HA 0.124 nan 4.420 nan 0.000 0.245 90 P C 0.613 177.714 177.300 -0.332 0.000 1.206 90 P CA 0.442 63.291 63.100 -0.418 0.000 0.781 90 P CB 0.034 31.343 31.700 -0.651 0.000 0.994 91 F N -0.260 119.721 119.950 0.051 0.000 2.746 91 F HA 0.272 4.800 4.527 0.001 0.000 0.297 91 F C 0.844 176.669 175.800 0.042 0.000 1.113 91 F CA -0.218 57.801 58.000 0.033 0.000 1.367 91 F CB 0.078 39.089 39.000 0.018 0.000 1.111 91 F HN -0.095 nan 8.300 nan 0.000 0.590 92 D N 0.357 120.876 120.400 0.198 0.000 2.470 92 D HA 0.085 4.726 4.640 0.001 0.000 0.233 92 D C 0.824 177.195 176.300 0.117 0.000 1.372 92 D CA -0.014 54.069 54.000 0.138 0.000 0.994 92 D CB 1.092 41.957 40.800 0.108 0.000 1.377 92 D HN 0.129 nan 8.370 nan 0.000 0.586 93 M N 4.072 123.758 119.600 0.143 0.000 2.073 93 M HA -0.245 4.236 4.480 0.001 0.000 0.258 93 M C 0.561 176.889 176.300 0.046 0.000 1.070 93 M CA 1.966 57.367 55.300 0.167 0.000 1.103 93 M CB -0.011 32.698 32.600 0.182 0.000 1.321 93 M HN 0.176 nan 8.290 nan 0.000 0.405 94 N N 0.690 119.433 118.700 0.072 0.000 2.166 94 N HA -0.057 4.683 4.740 0.001 0.000 0.186 94 N C 1.614 177.084 175.510 -0.067 0.000 1.019 94 N CA 1.693 54.773 53.050 0.050 0.000 0.856 94 N CB -0.438 38.103 38.487 0.091 0.000 0.993 94 N HN 0.465 nan 8.380 nan 0.000 0.426 95 I N 0.311 120.852 120.570 -0.049 0.000 2.315 95 I HA -0.183 3.987 4.170 0.001 0.000 0.248 95 I C 2.164 178.188 176.117 -0.155 0.000 1.117 95 I CA 0.769 62.024 61.300 -0.074 0.000 1.404 95 I CB -0.247 37.739 38.000 -0.024 0.000 1.071 95 I HN 0.102 nan 8.210 nan 0.000 0.419 96 A N 1.158 123.850 122.820 -0.213 0.000 1.902 96 A HA -0.174 4.147 4.320 0.001 0.000 0.217 96 A C 2.241 179.544 177.584 -0.469 0.000 1.181 96 A CA 1.370 53.167 52.037 -0.400 0.000 0.623 96 A CB -0.570 18.011 19.000 -0.699 0.000 0.818 96 A HN 0.292 nan 8.150 nan 0.000 0.443 97 I N 0.293 120.572 120.570 -0.486 0.000 2.315 97 I HA -0.199 3.972 4.170 0.001 0.000 0.248 97 I C 2.153 178.031 176.117 -0.398 0.000 1.117 97 I CA 2.119 63.090 61.300 -0.548 0.000 1.404 97 I CB -1.385 36.070 38.000 -0.908 0.000 1.071 97 I HN 0.467 nan 8.210 nan 0.000 0.419 98 D N 0.592 120.811 120.400 -0.301 0.000 2.097 98 D HA -0.173 4.468 4.640 0.001 0.000 0.195 98 D C 2.047 178.248 176.300 -0.164 0.000 0.989 98 D CA 1.844 55.725 54.000 -0.199 0.000 0.827 98 D CB 0.182 40.902 40.800 -0.134 0.000 0.966 98 D HN 0.144 nan 8.370 nan 0.000 0.456 99 T N -0.291 114.165 114.554 -0.164 0.000 2.720 99 T HA -0.167 4.184 4.350 0.001 0.000 0.268 99 T C 1.940 176.564 174.700 -0.125 0.000 1.037 99 T CA 1.602 63.628 62.100 -0.124 0.000 1.144 99 T CB -0.609 68.184 68.868 -0.126 0.000 0.864 99 T HN 0.308 nan 8.240 nan 0.000 0.444 100 A N 1.110 123.807 122.820 -0.206 0.000 1.877 100 A HA -0.192 4.129 4.320 0.001 0.000 0.216 100 A C 2.285 179.770 177.584 -0.164 0.000 1.186 100 A CA 1.977 53.884 52.037 -0.216 0.000 0.620 100 A CB -0.797 18.029 19.000 -0.290 0.000 0.822 100 A HN 0.574 nan 8.150 nan 0.000 0.443 101 Q N -0.438 119.262 119.800 -0.167 0.000 2.050 101 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 101 Q C 2.335 178.290 176.000 -0.074 0.000 0.980 101 Q CA 2.015 57.745 55.803 -0.122 0.000 0.840 101 Q CB -0.258 28.402 28.738 -0.130 0.000 0.898 101 Q HN 0.627 nan 8.270 nan 0.000 0.424 102 S N -0.845 114.814 115.700 -0.069 0.000 2.370 102 S HA -0.257 4.214 4.470 0.001 0.000 0.226 102 S C 1.782 176.364 174.600 -0.030 0.000 1.033 102 S CA 1.783 59.952 58.200 -0.050 0.000 1.011 102 S CB -0.413 62.754 63.200 -0.057 0.000 0.852 102 S HN 0.682 nan 8.310 nan 0.000 0.457 103 H N 0.099 119.098 119.070 -0.120 0.000 2.357 103 H HA 0.135 4.691 4.556 0.001 0.000 0.301 103 H C 2.066 177.310 175.328 -0.140 0.000 1.082 103 H CA 1.722 57.697 56.048 -0.122 0.000 1.342 103 H CB -0.118 29.558 29.762 -0.143 0.000 1.389 103 H HN 0.331 nan 8.280 nan 0.000 0.511 104 L N -0.617 120.607 121.223 0.002 0.000 2.046 104 L HA -0.181 4.159 4.340 0.001 0.000 0.208 104 L C 2.802 179.697 176.870 0.042 0.000 1.077 104 L CA 1.268 56.028 54.840 -0.133 0.000 0.747 104 L CB -0.554 41.316 42.059 -0.316 0.000 0.896 104 L HN 0.306 nan 8.230 nan 0.000 0.432 105 S N 0.231 115.951 115.700 0.033 0.000 2.370 105 S HA -0.160 4.310 4.470 0.001 0.000 0.226 105 S C 2.076 176.692 174.600 0.026 0.000 1.033 105 S CA 1.483 59.709 58.200 0.044 0.000 1.011 105 S CB -0.537 62.666 63.200 0.005 0.000 0.852 105 S HN 0.510 nan 8.310 nan 0.000 0.457 106 G N 1.663 110.454 108.800 -0.016 0.000 2.446 106 G HA2 -0.147 3.814 3.960 0.001 0.000 0.217 106 G HA3 -0.147 3.814 3.960 0.001 0.000 0.217 106 G C 1.449 176.346 174.900 -0.005 0.000 1.168 106 G CA 1.050 46.123 45.100 -0.045 0.000 0.771 106 G HN 0.537 nan 8.290 nan 0.000 0.551 107 L N -0.080 121.165 121.223 0.037 0.000 2.083 107 L HA 0.002 4.343 4.340 0.001 0.000 0.209 107 L C 2.799 179.743 176.870 0.125 0.000 1.083 107 L CA 0.533 55.429 54.840 0.093 0.000 0.752 107 L CB -0.338 41.806 42.059 0.141 0.000 0.899 107 L HN 0.184 nan 8.230 nan 0.000 0.433 108 L N 0.120 121.432 121.223 0.147 0.000 2.376 108 L HA -0.155 4.186 4.340 0.001 0.000 0.219 108 L C 3.068 179.972 176.870 0.057 0.000 1.133 108 L CA 0.985 55.901 54.840 0.126 0.000 0.816 108 L CB -0.765 41.380 42.059 0.143 0.000 0.933 108 L HN 0.254 nan 8.230 nan 0.000 0.449 109 K N 0.358 120.780 120.400 0.037 0.000 2.288 109 K HA 0.155 4.476 4.320 0.001 0.000 0.201 109 K C 1.733 178.341 176.600 0.014 0.000 1.048 109 K CA 1.336 57.629 56.287 0.010 0.000 0.956 109 K CB -0.417 32.081 32.500 -0.004 0.000 0.746 109 K HN 0.443 nan 8.250 nan 0.000 0.461 110 A N -0.249 122.590 122.820 0.032 0.000 2.508 110 A HA 0.299 4.620 4.320 0.001 0.000 0.250 110 A C 0.160 177.779 177.584 0.058 0.000 1.208 110 A CA -0.251 51.806 52.037 0.034 0.000 0.960 110 A CB 0.470 19.489 19.000 0.032 0.000 1.099 110 A HN 0.398 nan 8.150 nan 0.000 0.542 111 N N -1.489 117.257 118.700 0.077 0.000 2.329 111 N HA 0.453 5.194 4.740 0.001 0.000 0.282 111 N C 0.700 176.258 175.510 0.079 0.000 1.198 111 N CA 0.246 53.358 53.050 0.102 0.000 0.790 111 N CB 1.915 40.492 38.487 0.151 0.000 1.579 111 N HN 0.011 nan 8.380 nan 0.000 0.475 112 A N 0.710 123.572 122.820 0.069 0.000 1.898 112 A HA 0.352 4.673 4.320 0.001 0.000 0.216 112 A C 0.744 178.342 177.584 0.023 0.000 1.181 112 A CA 1.930 54.001 52.037 0.055 0.000 0.620 112 A CB -0.141 18.905 19.000 0.077 0.000 0.819 112 A HN 0.793 nan 8.150 nan 0.000 0.442 113 A N -2.193 120.599 122.820 -0.047 0.000 2.599 113 A HA 0.646 4.966 4.320 0.001 0.000 0.290 113 A C -0.926 176.593 177.584 -0.108 0.000 1.101 113 A CA -0.325 51.594 52.037 -0.197 0.000 0.674 113 A CB 0.377 19.137 19.000 -0.399 0.000 1.277 113 A HN 1.156 nan 8.150 nan 0.000 0.419 114 F N -1.025 118.867 119.950 -0.097 0.000 2.603 114 F HA 0.844 5.372 4.527 0.001 0.000 0.317 114 F C -1.200 174.614 175.800 0.023 0.000 1.066 114 F CA -1.691 56.289 58.000 -0.034 0.000 0.941 114 F CB 1.597 40.602 39.000 0.008 0.000 1.291 114 F HN 0.504 nan 8.300 nan 0.000 0.472 115 L N 4.375 125.838 121.223 0.400 0.000 2.316 115 L HA 0.558 4.899 4.340 0.001 0.000 0.280 115 L C -0.953 176.052 176.870 0.225 0.000 1.006 115 L CA -0.851 54.210 54.840 0.368 0.000 0.836 115 L CB 1.453 43.612 42.059 0.168 0.000 1.221 115 L HN 0.939 nan 8.230 nan 0.000 0.418 116 M N 5.505 125.279 119.600 0.289 0.000 2.144 116 M HA 0.483 4.963 4.480 0.001 0.000 0.356 116 M C -1.289 175.020 176.300 0.014 0.000 1.217 116 M CA -0.398 54.959 55.300 0.094 0.000 1.087 116 M CB 0.755 33.420 32.600 0.108 0.000 1.609 116 M HN 0.476 nan 8.290 nan 0.000 0.467 117 I N 5.134 125.661 120.570 -0.072 0.000 2.307 117 I HA 0.384 4.554 4.170 0.001 0.000 0.289 117 I C 0.828 176.924 176.117 -0.035 0.000 1.021 117 I CA -0.268 60.986 61.300 -0.076 0.000 1.224 117 I CB 0.219 38.136 38.000 -0.139 0.000 1.376 117 I HN 0.841 nan 8.210 nan 0.000 0.470 118 G N 3.606 112.406 108.800 -0.001 0.000 2.588 118 G HA2 0.601 4.562 3.960 0.001 0.000 0.281 118 G HA3 0.601 4.562 3.960 0.001 0.000 0.281 118 G C 0.122 175.037 174.900 0.025 0.000 1.236 118 G CA -0.012 45.099 45.100 0.018 0.000 0.969 118 G HN 1.022 nan 8.290 nan 0.000 0.504 119 G N -0.637 108.183 108.800 0.035 0.000 2.722 119 G HA2 0.233 4.194 3.960 0.001 0.000 0.686 119 G HA3 0.233 4.194 3.960 0.001 0.000 0.686 119 G C -0.308 174.644 174.900 0.087 0.000 1.282 119 G CA 0.222 45.358 45.100 0.060 0.000 0.817 119 G HN 1.328 nan 8.290 nan 0.000 0.605 120 D N -0.813 119.656 120.400 0.115 0.000 2.358 120 D HA 0.351 4.991 4.640 0.001 0.000 0.244 120 D C 1.176 177.628 176.300 0.254 0.000 1.163 120 D CA -0.118 53.983 54.000 0.168 0.000 0.945 120 D CB 0.580 41.442 40.800 0.104 0.000 1.152 120 D HN 0.611 nan 8.370 nan 0.000 0.451 121 H N -0.667 118.538 119.070 0.225 0.000 2.518 121 H HA -0.118 4.439 4.556 0.001 0.000 0.289 121 H C 1.818 177.218 175.328 0.120 0.000 1.051 121 H CA 0.827 56.989 56.048 0.190 0.000 1.280 121 H CB 0.363 30.264 29.762 0.230 0.000 1.380 121 H HN 0.531 nan 8.280 nan 0.000 0.566 122 S N 0.275 116.146 115.700 0.285 0.000 2.400 122 S HA -0.184 4.287 4.470 0.001 0.000 0.232 122 S C 1.977 176.606 174.600 0.049 0.000 1.025 122 S CA 1.019 59.314 58.200 0.159 0.000 0.993 122 S CB -0.579 62.754 63.200 0.222 0.000 0.808 122 S HN 0.406 nan 8.310 nan 0.000 0.478 123 L N 1.314 122.582 121.223 0.075 0.000 2.265 123 L HA -0.073 4.268 4.340 0.001 0.000 0.215 123 L C 2.756 179.594 176.870 -0.053 0.000 1.117 123 L CA 1.339 56.156 54.840 -0.040 0.000 0.782 123 L CB -1.178 40.877 42.059 -0.007 0.000 0.914 123 L HN 0.355 nan 8.230 nan 0.000 0.441 124 T N -0.967 113.593 114.554 0.011 0.000 2.881 124 T HA -0.184 4.167 4.350 0.001 0.000 0.270 124 T C 1.956 176.520 174.700 -0.226 0.000 1.068 124 T CA 1.276 63.345 62.100 -0.052 0.000 1.131 124 T CB -0.141 68.730 68.868 0.005 0.000 0.871 124 T HN 0.207 nan 8.240 nan 0.000 0.479 125 V N 1.393 121.171 119.914 -0.227 0.000 2.407 125 V HA -0.130 3.991 4.120 0.001 0.000 0.248 125 V C 2.582 178.549 176.094 -0.211 0.000 1.055 125 V CA 1.939 64.108 62.300 -0.218 0.000 1.049 125 V CB -0.932 30.812 31.823 -0.132 0.000 0.662 125 V HN 0.513 nan 8.190 nan 0.000 0.455 126 A N -0.214 122.471 122.820 -0.225 0.000 1.898 126 A HA -0.023 4.298 4.320 0.001 0.000 0.216 126 A C 2.431 179.942 177.584 -0.122 0.000 1.181 126 A CA 2.068 53.984 52.037 -0.202 0.000 0.620 126 A CB -0.983 17.873 19.000 -0.240 0.000 0.819 126 A HN 0.811 nan 8.150 nan 0.000 0.442 127 A N -0.227 122.540 122.820 -0.088 0.000 1.902 127 A HA -0.033 4.288 4.320 0.001 0.000 0.217 127 A C 2.177 179.715 177.584 -0.077 0.000 1.181 127 A CA 1.492 53.571 52.037 0.069 0.000 0.623 127 A CB -0.606 18.520 19.000 0.210 0.000 0.818 127 A HN 0.466 nan 8.150 nan 0.000 0.443 128 L N -1.183 119.872 121.223 -0.280 0.000 2.046 128 L HA -0.188 4.153 4.340 0.001 0.000 0.208 128 L C 2.877 179.671 176.870 -0.127 0.000 1.077 128 L CA 1.457 56.118 54.840 -0.299 0.000 0.747 128 L CB -0.487 41.388 42.059 -0.307 0.000 0.896 128 L HN 0.350 nan 8.230 nan 0.000 0.432 129 R N -0.063 120.375 120.500 -0.103 0.000 2.083 129 R HA -0.184 4.157 4.340 0.001 0.000 0.237 129 R C 2.438 178.726 176.300 -0.019 0.000 1.137 129 R CA 1.554 57.617 56.100 -0.061 0.000 0.951 129 R CB -0.576 29.676 30.300 -0.080 0.000 0.851 129 R HN 0.373 nan 8.270 nan 0.000 0.434 130 A N 0.419 123.245 122.820 0.011 0.000 1.902 130 A HA -0.107 4.214 4.320 0.001 0.000 0.217 130 A C 2.337 179.980 177.584 0.099 0.000 1.181 130 A CA 1.424 53.503 52.037 0.070 0.000 0.623 130 A CB -0.419 18.666 19.000 0.140 0.000 0.818 130 A HN 0.137 nan 8.150 nan 0.000 0.443 131 V N -0.382 119.597 119.914 0.109 0.000 2.453 131 V HA -0.141 3.980 4.120 0.001 0.000 0.247 131 V C 2.985 179.154 176.094 0.126 0.000 1.048 131 V CA 1.660 64.037 62.300 0.129 0.000 1.049 131 V CB -1.039 30.840 31.823 0.094 0.000 0.672 131 V HN 0.589 nan 8.190 nan 0.000 0.457 132 A N 0.145 122.999 122.820 0.057 0.000 1.969 132 A HA -0.153 4.168 4.320 0.001 0.000 0.218 132 A C 2.306 179.911 177.584 0.035 0.000 1.169 132 A CA 1.933 54.002 52.037 0.053 0.000 0.635 132 A CB -0.642 18.368 19.000 0.016 0.000 0.810 132 A HN 0.608 nan 8.150 nan 0.000 0.445 133 E N -1.468 118.742 120.200 0.016 0.000 2.118 133 E HA -0.180 4.171 4.350 0.001 0.000 0.195 133 E C 2.160 178.739 176.600 -0.036 0.000 0.992 133 E CA 2.425 58.821 56.400 -0.007 0.000 0.804 133 E CB -1.291 28.404 29.700 -0.008 0.000 0.741 133 E HN 0.945 nan 8.360 nan 0.000 0.458 134 Q N -0.571 119.190 119.800 -0.065 0.000 2.163 134 Q HA -0.026 4.315 4.340 0.001 0.000 0.198 134 Q C 2.036 177.848 176.000 -0.313 0.000 0.954 134 Q CA 1.393 57.063 55.803 -0.221 0.000 0.851 134 Q CB -0.287 28.251 28.738 -0.333 0.000 0.928 134 Q HN 0.888 nan 8.270 nan 0.000 0.459 135 H N -1.651 117.419 119.070 0.001 0.000 2.827 135 H HA 0.436 4.992 4.556 0.001 0.000 0.269 135 H C 1.091 176.423 175.328 0.007 0.000 1.031 135 H CA 0.436 56.486 56.048 0.003 0.000 1.202 135 H CB 1.034 30.799 29.762 0.004 0.000 1.511 135 H HN 0.686 nan 8.280 nan 0.000 0.517 136 G N 1.942 110.797 108.800 0.092 0.000 2.760 136 G HA2 -0.212 3.749 3.960 0.001 0.000 0.246 136 G HA3 -0.212 3.749 3.960 0.001 0.000 0.246 136 G C -2.680 172.259 174.900 0.066 0.000 1.359 136 G CA -1.111 44.026 45.100 0.063 0.000 0.861 136 G HN 0.022 nan 8.290 nan 0.000 0.541 137 P HA 0.360 nan 4.420 nan 0.000 0.262 137 P C 0.140 177.471 177.300 0.051 0.000 1.182 137 P CA 0.178 63.304 63.100 0.043 0.000 0.761 137 P CB 0.308 32.030 31.700 0.037 0.000 0.795 138 L N 2.062 123.316 121.223 0.052 0.000 2.334 138 L HA 0.638 4.979 4.340 0.001 0.000 0.275 138 L C 0.809 177.720 176.870 0.067 0.000 1.036 138 L CA -1.141 53.735 54.840 0.060 0.000 0.807 138 L CB 1.361 43.462 42.059 0.069 0.000 1.231 138 L HN 0.325 nan 8.230 nan 0.000 0.438 139 A N 2.425 125.283 122.820 0.064 0.000 2.351 139 A HA 0.650 4.971 4.320 0.001 0.000 0.257 139 A C -0.470 177.181 177.584 0.111 0.000 1.087 139 A CA -0.273 51.806 52.037 0.070 0.000 0.798 139 A CB 0.818 19.848 19.000 0.050 0.000 1.033 139 A HN 0.425 nan 8.150 nan 0.000 0.488 140 V N 1.786 121.770 119.914 0.117 0.000 2.733 140 V HA 0.385 4.506 4.120 0.001 0.000 0.306 140 V C -0.780 175.389 176.094 0.126 0.000 1.084 140 V CA -0.474 61.927 62.300 0.167 0.000 0.905 140 V CB 2.033 33.974 31.823 0.197 0.000 1.010 140 V HN 0.676 nan 8.190 nan 0.000 0.424 141 V N 4.510 124.513 119.914 0.148 0.000 2.357 141 V HA 0.450 4.571 4.120 0.001 0.000 0.284 141 V C -0.308 175.886 176.094 0.167 0.000 1.018 141 V CA -0.468 61.901 62.300 0.115 0.000 0.841 141 V CB 1.243 33.122 31.823 0.093 0.000 0.991 141 V HN 0.930 nan 8.190 nan 0.000 0.437 142 H N 6.195 125.241 119.070 -0.040 0.000 2.646 142 H HA 0.577 5.134 4.556 0.001 0.000 0.328 142 H C -1.544 173.741 175.328 -0.071 0.000 0.998 142 H CA -0.928 55.061 56.048 -0.099 0.000 1.225 142 H CB 1.415 30.895 29.762 -0.468 0.000 1.457 142 H HN 0.507 nan 8.280 nan 0.000 0.505 143 L N 5.662 126.838 121.223 -0.078 0.000 2.296 143 L HA 0.400 4.740 4.340 0.001 0.000 0.286 143 L C -0.438 176.296 176.870 -0.227 0.000 1.023 143 L CA -0.385 54.340 54.840 -0.191 0.000 0.812 143 L CB 1.512 43.515 42.059 -0.094 0.000 1.223 143 L HN 0.691 nan 8.230 nan 0.000 0.421 144 D N 1.133 121.336 120.400 -0.328 0.000 2.720 144 D HA 0.240 4.880 4.640 0.001 0.000 0.239 144 D C -0.091 176.063 176.300 -0.243 0.000 1.218 144 D CA -0.317 53.554 54.000 -0.214 0.000 0.748 144 D CB 2.235 42.842 40.800 -0.320 0.000 1.387 144 D HN 0.466 nan 8.370 nan 0.000 0.438 145 A N 1.524 124.192 122.820 -0.253 0.000 2.167 145 A HA 0.096 4.416 4.320 0.001 0.000 0.214 145 A C 0.182 177.380 177.584 -0.644 0.000 1.151 145 A CA 1.088 52.833 52.037 -0.486 0.000 0.735 145 A CB -0.258 18.352 19.000 -0.651 0.000 0.802 145 A HN 0.514 nan 8.150 nan 0.000 0.467 146 H N -2.763 116.287 119.070 -0.033 0.000 2.690 146 H HA 0.447 5.004 4.556 0.001 0.000 0.368 146 H C 0.908 176.261 175.328 0.041 0.000 1.150 146 H CA 0.045 56.097 56.048 0.006 0.000 1.174 146 H CB 1.785 31.562 29.762 0.026 0.000 1.684 146 H HN 0.045 nan 8.280 nan 0.000 0.538 147 S N 0.534 116.338 115.700 0.173 0.000 2.406 147 S HA -0.131 4.340 4.470 0.001 0.000 0.228 147 S C 0.132 174.894 174.600 0.271 0.000 1.020 147 S CA 1.073 59.377 58.200 0.173 0.000 0.965 147 S CB -0.372 62.907 63.200 0.131 0.000 0.798 147 S HN 0.847 nan 8.310 nan 0.000 0.488 148 D N 0.494 121.033 120.400 0.231 0.000 2.772 148 D HA -0.107 4.534 4.640 0.001 0.000 0.233 148 D C 0.323 176.715 176.300 0.153 0.000 1.143 148 D CA 1.342 55.456 54.000 0.190 0.000 0.700 148 D CB -1.913 39.033 40.800 0.244 0.000 1.076 148 D HN 0.638 nan 8.370 nan 0.000 0.430 149 T N -3.528 111.091 114.554 0.108 0.000 3.331 149 T HA 0.176 4.526 4.350 0.001 0.000 0.282 149 T C 0.434 175.065 174.700 -0.115 0.000 1.010 149 T CA -0.735 61.380 62.100 0.025 0.000 0.928 149 T CB 0.443 69.425 68.868 0.190 0.000 1.154 149 T HN -0.035 nan 8.240 nan 0.000 0.516 150 N N 3.438 122.104 118.700 -0.058 0.000 2.483 150 N HA 0.352 5.093 4.740 0.001 0.000 0.269 150 N C -2.786 172.661 175.510 -0.105 0.000 1.209 150 N CA -1.490 51.550 53.050 -0.017 0.000 0.969 150 N CB 0.939 39.516 38.487 0.150 0.000 1.173 150 N HN 0.210 nan 8.380 nan 0.000 0.475 151 P HA 0.125 nan 4.420 nan 0.000 0.271 151 P C -0.743 176.590 177.300 0.054 0.000 1.218 151 P CA -0.285 62.778 63.100 -0.061 0.000 0.780 151 P CB 0.437 32.152 31.700 0.025 0.000 0.901 152 A N 2.569 125.329 122.820 -0.100 0.000 2.287 152 A HA 0.713 5.034 4.320 0.001 0.000 0.273 152 A C -0.328 177.303 177.584 0.079 0.000 1.091 152 A CA -0.102 51.859 52.037 -0.128 0.000 0.817 152 A CB -0.308 18.592 19.000 -0.167 0.000 1.069 152 A HN 0.554 nan 8.150 nan 0.000 0.492 153 F N -2.319 117.675 119.950 0.074 0.000 2.643 153 F HA 0.575 5.103 4.527 0.001 0.000 0.314 153 F C -0.737 175.110 175.800 0.078 0.000 1.096 153 F CA -1.560 56.489 58.000 0.081 0.000 0.953 153 F CB 0.826 39.876 39.000 0.083 0.000 1.345 153 F HN 0.614 nan 8.300 nan 0.000 0.468 154 Y N 1.812 122.252 120.300 0.234 0.000 2.620 154 Y HA 0.406 4.957 4.550 0.001 0.000 0.330 154 Y C 1.153 177.169 175.900 0.195 0.000 1.186 154 Y CA 1.441 59.614 58.100 0.123 0.000 1.467 154 Y CB 0.862 39.383 38.460 0.102 0.000 1.262 154 Y HN 1.195 nan 8.280 nan 0.000 0.550 155 G N 3.075 111.460 108.800 -0.691 0.000 2.241 155 G HA2 -0.225 3.736 3.960 0.001 0.000 0.244 155 G HA3 -0.225 3.736 3.960 0.001 0.000 0.244 155 G C 0.478 175.265 174.900 -0.188 0.000 0.998 155 G CA 0.113 44.978 45.100 -0.391 0.000 0.621 155 G HN 1.724 nan 8.290 nan 0.000 0.519 156 G N -0.488 108.093 108.800 -0.366 0.000 4.831 156 G HA2 0.504 4.465 3.960 0.001 0.000 0.231 156 G HA3 0.504 4.465 3.960 0.001 0.000 0.231 156 G C 0.463 174.983 174.900 -0.634 0.000 1.006 156 G CA 0.935 45.706 45.100 -0.548 0.000 0.792 156 G HN 0.463 nan 8.290 nan 0.000 0.546 157 R N -0.219 120.002 120.500 -0.464 0.000 2.096 157 R HA -0.041 4.300 4.340 0.001 0.000 0.235 157 R C 0.158 176.119 176.300 -0.565 0.000 1.127 157 R CA 1.183 56.940 56.100 -0.571 0.000 0.968 157 R CB 0.032 29.872 30.300 -0.766 0.000 0.861 157 R HN 0.400 nan 8.270 nan 0.000 0.440 158 Y N 0.438 120.662 120.300 -0.127 0.000 2.685 158 Y HA 0.186 4.737 4.550 0.001 0.000 0.339 158 Y C -0.494 175.382 175.900 -0.040 0.000 0.961 158 Y CA -1.103 56.950 58.100 -0.077 0.000 1.330 158 Y CB -0.316 38.094 38.460 -0.082 0.000 1.269 158 Y HN 0.215 nan 8.280 nan 0.000 0.566 159 H N -3.134 115.957 119.070 0.035 0.000 2.745 159 H HA 0.073 4.630 4.556 0.001 0.000 0.373 159 H C 1.258 176.717 175.328 0.218 0.000 1.226 159 H CA 0.077 56.183 56.048 0.097 0.000 1.435 159 H CB 0.387 30.189 29.762 0.067 0.000 1.461 159 H HN 0.576 nan 8.280 nan 0.000 0.616 160 H N -0.540 118.662 119.070 0.221 0.000 2.563 160 H HA 0.120 4.677 4.556 0.001 0.000 0.272 160 H C 1.282 176.696 175.328 0.143 0.000 1.005 160 H CA -0.082 56.064 56.048 0.162 0.000 1.171 160 H CB 0.028 29.900 29.762 0.183 0.000 1.351 160 H HN 0.778 nan 8.280 nan 0.000 0.602 161 G N 0.879 109.827 108.800 0.247 0.000 3.189 161 G HA2 -0.084 3.877 3.960 0.001 0.000 0.225 161 G HA3 -0.084 3.877 3.960 0.001 0.000 0.225 161 G C 1.327 176.174 174.900 -0.087 0.000 1.159 161 G CA 0.413 45.575 45.100 0.102 0.000 0.763 161 G HN 0.550 nan 8.290 nan 0.000 0.549 162 T N -2.098 112.268 114.554 -0.314 0.000 3.022 162 T HA 0.181 4.531 4.350 0.001 0.000 0.250 162 T C 0.084 174.583 174.700 -0.334 0.000 1.060 162 T CA 0.135 61.976 62.100 -0.432 0.000 1.013 162 T CB 0.171 68.661 68.868 -0.630 0.000 0.982 162 T HN 0.086 nan 8.240 nan 0.000 0.508 163 P HA -0.065 nan 4.420 nan 0.000 0.216 163 P C 0.865 177.816 177.300 -0.581 0.000 1.150 163 P CA 1.066 63.919 63.100 -0.411 0.000 0.837 163 P CB -0.321 30.967 31.700 -0.687 0.000 0.786 164 F N -0.217 119.613 119.950 -0.200 0.000 2.456 164 F HA 0.115 4.643 4.527 0.001 0.000 0.298 164 F C 2.852 178.604 175.800 -0.081 0.000 1.104 164 F CA 0.436 58.349 58.000 -0.145 0.000 1.435 164 F CB -0.839 38.053 39.000 -0.182 0.000 1.078 164 F HN -0.197 nan 8.300 nan 0.000 0.546 165 R N -0.234 120.218 120.500 -0.080 0.000 2.066 165 R HA -0.133 4.208 4.340 0.001 0.000 0.232 165 R C 2.258 178.457 176.300 -0.168 0.000 1.131 165 R CA 1.516 57.496 56.100 -0.201 0.000 0.955 165 R CB -0.467 29.531 30.300 -0.503 0.000 0.851 165 R HN 0.189 nan 8.270 nan 0.000 0.432 166 H N -0.904 118.100 119.070 -0.110 0.000 2.352 166 H HA -0.036 4.521 4.556 0.001 0.000 0.299 166 H C 1.954 177.243 175.328 -0.064 0.000 1.097 166 H CA 1.580 57.577 56.048 -0.084 0.000 1.311 166 H CB -0.684 29.035 29.762 -0.071 0.000 1.377 166 H HN 0.498 nan 8.280 nan 0.000 0.504 167 G N 0.740 109.551 108.800 0.019 0.000 2.418 167 G HA2 -0.185 3.776 3.960 0.001 0.000 0.217 167 G HA3 -0.185 3.776 3.960 0.001 0.000 0.217 167 G C 1.946 176.859 174.900 0.021 0.000 1.158 167 G CA 0.848 45.942 45.100 -0.010 0.000 0.771 167 G HN 0.324 nan 8.290 nan 0.000 0.545 168 I N 0.722 121.314 120.570 0.036 0.000 2.233 168 I HA -0.086 4.084 4.170 0.001 0.000 0.243 168 I C 2.229 178.332 176.117 -0.024 0.000 1.093 168 I CA 1.047 62.337 61.300 -0.016 0.000 1.380 168 I CB -0.192 37.764 38.000 -0.073 0.000 1.067 168 I HN 0.019 nan 8.210 nan 0.000 0.413 169 D N 0.928 121.345 120.400 0.028 0.000 2.144 169 D HA -0.167 4.473 4.640 0.001 0.000 0.199 169 D C 1.778 178.108 176.300 0.049 0.000 0.984 169 D CA 1.234 55.265 54.000 0.052 0.000 0.834 169 D CB -0.158 40.688 40.800 0.077 0.000 0.955 169 D HN 0.416 nan 8.370 nan 0.000 0.465 170 E N 0.326 120.554 120.200 0.046 0.000 2.489 170 E HA 0.036 4.387 4.350 0.001 0.000 0.193 170 E C -0.018 176.596 176.600 0.023 0.000 1.057 170 E CA -0.062 56.359 56.400 0.034 0.000 0.866 170 E CB 0.180 29.897 29.700 0.028 0.000 0.916 170 E HN 0.168 nan 8.360 nan 0.000 0.500 171 K N 0.017 120.430 120.400 0.022 0.000 3.129 171 K HA -0.219 4.102 4.320 0.001 0.000 0.273 171 K C 0.698 177.308 176.600 0.017 0.000 1.123 171 K CA 0.381 56.680 56.287 0.021 0.000 0.800 171 K CB -1.932 30.583 32.500 0.026 0.000 1.238 171 K HN 0.288 nan 8.250 nan 0.000 0.492 172 L N -0.227 121.002 121.223 0.010 0.000 2.270 172 L HA 0.151 4.492 4.340 0.001 0.000 0.210 172 L C 1.255 178.133 176.870 0.014 0.000 1.104 172 L CA 0.720 55.561 54.840 0.002 0.000 0.804 172 L CB -0.008 42.035 42.059 -0.027 0.000 0.937 172 L HN 0.188 nan 8.230 nan 0.000 0.450 173 I N -0.331 120.254 120.570 0.025 0.000 2.441 173 I HA 0.177 4.347 4.170 0.001 0.000 0.295 173 I C -0.599 175.542 176.117 0.041 0.000 0.994 173 I CA -0.660 60.668 61.300 0.047 0.000 1.144 173 I CB 2.049 40.094 38.000 0.075 0.000 1.314 173 I HN -0.159 nan 8.210 nan 0.000 0.445 174 D N 8.448 128.876 120.400 0.046 0.000 2.411 174 D HA 0.192 4.833 4.640 0.001 0.000 0.225 174 D C -1.609 174.717 176.300 0.044 0.000 1.156 174 D CA -2.312 51.713 54.000 0.041 0.000 0.874 174 D CB 1.441 42.264 40.800 0.039 0.000 1.034 174 D HN 0.204 nan 8.370 nan 0.000 0.502 175 P HA -0.086 nan 4.420 nan 0.000 0.222 175 P C 0.931 178.255 177.300 0.040 0.000 1.147 175 P CA 0.531 63.655 63.100 0.040 0.000 0.790 175 P CB 0.185 31.907 31.700 0.036 0.000 0.780 176 A N -0.055 122.787 122.820 0.037 0.000 2.209 176 A HA 0.227 4.548 4.320 0.001 0.000 0.212 176 A C 1.906 179.507 177.584 0.028 0.000 1.158 176 A CA 1.232 53.286 52.037 0.029 0.000 0.742 176 A CB -0.833 18.182 19.000 0.024 0.000 0.790 176 A HN 0.242 nan 8.150 nan 0.000 0.472 177 A N -1.106 121.734 122.820 0.034 0.000 2.631 177 A HA 0.614 4.935 4.320 0.001 0.000 0.294 177 A C 0.179 177.790 177.584 0.045 0.000 1.156 177 A CA -0.250 51.808 52.037 0.036 0.000 0.963 177 A CB -0.244 18.778 19.000 0.036 0.000 1.202 177 A HN 0.476 nan 8.150 nan 0.000 0.523 178 M N 1.159 120.786 119.600 0.044 0.000 2.364 178 M HA 0.634 5.115 4.480 0.001 0.000 0.334 178 M C -1.970 174.350 176.300 0.034 0.000 1.107 178 M CA -0.495 54.834 55.300 0.048 0.000 0.988 178 M CB 1.762 34.394 32.600 0.054 0.000 1.673 178 M HN -0.030 nan 8.290 nan 0.000 0.441 179 V N 5.094 125.027 119.914 0.032 0.000 2.531 179 V HA 0.425 4.545 4.120 0.001 0.000 0.301 179 V C -0.901 175.194 176.094 0.002 0.000 1.034 179 V CA -0.697 61.614 62.300 0.018 0.000 0.865 179 V CB 1.738 33.575 31.823 0.023 0.000 0.995 179 V HN 0.890 nan 8.190 nan 0.000 0.424 180 Q N 4.353 124.138 119.800 -0.025 0.000 2.333 180 Q HA 0.870 5.211 4.340 0.001 0.000 0.267 180 Q C -1.546 174.381 176.000 -0.121 0.000 1.012 180 Q CA -0.791 54.953 55.803 -0.098 0.000 0.824 180 Q CB 2.689 31.365 28.738 -0.103 0.000 1.290 180 Q HN 0.616 nan 8.270 nan 0.000 0.449 181 I N 1.487 121.947 120.570 -0.183 0.000 2.498 181 I HA 0.603 4.774 4.170 0.001 0.000 0.290 181 I C 0.665 176.637 176.117 -0.242 0.000 1.032 181 I CA -0.240 60.964 61.300 -0.160 0.000 1.073 181 I CB 2.251 40.172 38.000 -0.132 0.000 1.251 181 I HN 0.994 nan 8.210 nan 0.000 0.426 182 G N 4.922 113.594 108.800 -0.212 0.000 2.192 182 G HA2 -0.145 3.816 3.960 0.001 0.000 0.193 182 G HA3 -0.145 3.816 3.960 0.001 0.000 0.193 182 G C 0.095 174.875 174.900 -0.200 0.000 0.999 182 G CA -0.803 44.154 45.100 -0.239 0.000 0.659 182 G HN 0.370 nan 8.290 nan 0.000 0.503 183 I N 2.234 122.702 120.570 -0.170 0.000 2.752 183 I HA 0.405 4.575 4.170 0.001 0.000 0.289 183 I C 1.075 177.107 176.117 -0.140 0.000 1.197 183 I CA 0.402 61.608 61.300 -0.157 0.000 1.432 183 I CB -0.230 37.712 38.000 -0.097 0.000 1.359 183 I HN 0.704 nan 8.210 nan 0.000 0.571 184 R N 3.256 123.646 120.500 -0.183 0.000 2.756 184 R HA 0.712 5.053 4.340 0.001 0.000 0.273 184 R C 0.310 176.476 176.300 -0.223 0.000 1.030 184 R CA -0.328 55.668 56.100 -0.174 0.000 0.887 184 R CB 0.544 30.745 30.300 -0.164 0.000 1.274 184 R HN 0.700 nan 8.270 nan 0.000 0.461 185 G N -0.222 108.402 108.800 -0.293 0.000 3.487 185 G HA2 -0.206 3.755 3.960 0.001 0.000 0.295 185 G HA3 -0.206 3.755 3.960 0.001 0.000 0.295 185 G C -0.464 173.906 174.900 -0.884 0.000 1.454 185 G CA 0.409 45.172 45.100 -0.562 0.000 1.039 185 G HN 0.920 nan 8.290 nan 0.000 0.624 194 D N 0.476 120.945 120.400 0.114 0.000 2.123 194 D HA -0.216 4.425 4.640 0.001 0.000 0.196 194 D C 1.605 177.982 176.300 0.129 0.000 0.992 194 D CA 1.791 55.849 54.000 0.097 0.000 0.833 194 D CB -0.026 40.826 40.800 0.087 0.000 0.954 194 D HN 0.440 nan 8.370 nan 0.000 0.455 195 Y N 1.438 121.788 120.300 0.083 0.000 2.097 195 Y HA -0.262 4.289 4.550 0.001 0.000 0.282 195 Y C 2.242 178.269 175.900 0.212 0.000 1.152 195 Y CA 2.263 60.450 58.100 0.145 0.000 1.136 195 Y CB -0.432 38.105 38.460 0.129 0.000 0.975 195 Y HN -0.042 nan 8.280 nan 0.000 0.498 196 A N 0.790 123.724 122.820 0.191 0.000 1.858 196 A HA -0.179 4.142 4.320 0.001 0.000 0.216 196 A C 2.312 179.905 177.584 0.016 0.000 1.190 196 A CA 1.891 53.974 52.037 0.077 0.000 0.617 196 A CB -0.729 18.372 19.000 0.167 0.000 0.827 196 A HN 0.563 nan 8.150 nan 0.000 0.443 197 R N -0.985 119.535 120.500 0.032 0.000 2.096 197 R HA -0.110 4.231 4.340 0.001 0.000 0.235 197 R C 2.310 178.591 176.300 -0.031 0.000 1.127 197 R CA 1.119 57.223 56.100 0.008 0.000 0.968 197 R CB -0.624 29.686 30.300 0.017 0.000 0.861 197 R HN 0.544 nan 8.270 nan 0.000 0.440 198 G N -0.577 108.182 108.800 -0.068 0.000 2.470 198 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 198 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 198 G C 0.764 175.514 174.900 -0.250 0.000 1.121 198 G CA 0.677 45.688 45.100 -0.148 0.000 0.766 198 G HN 0.407 nan 8.290 nan 0.000 0.553 199 H N -0.849 118.103 119.070 -0.198 0.000 2.539 199 H HA 0.335 4.892 4.556 0.001 0.000 0.267 199 H C 2.000 177.266 175.328 -0.103 0.000 0.982 199 H CA 0.578 56.512 56.048 -0.190 0.000 1.146 199 H CB 0.520 30.091 29.762 -0.318 0.000 1.382 199 H HN 0.390 nan 8.280 nan 0.000 0.577 200 G N 0.074 108.879 108.800 0.008 0.000 2.159 200 G HA2 -0.270 3.691 3.960 0.001 0.000 0.227 200 G HA3 -0.270 3.691 3.960 0.001 0.000 0.227 200 G C 0.072 174.984 174.900 0.021 0.000 0.986 200 G CA 0.156 45.262 45.100 0.010 0.000 0.651 200 G HN 0.205 nan 8.290 nan 0.000 0.523 201 V N 0.959 120.889 119.914 0.027 0.000 2.655 201 V HA 0.433 4.554 4.120 0.001 0.000 0.300 201 V C 1.121 177.228 176.094 0.022 0.000 1.044 201 V CA 0.008 62.325 62.300 0.029 0.000 1.095 201 V CB 1.319 33.165 31.823 0.038 0.000 0.952 201 V HN 0.451 nan 8.190 nan 0.000 0.485 202 R N 4.159 124.671 120.500 0.020 0.000 2.196 202 R HA 0.417 4.758 4.340 0.001 0.000 0.340 202 R C -1.092 175.215 176.300 0.012 0.000 1.043 202 R CA -0.166 55.943 56.100 0.015 0.000 0.883 202 R CB 0.661 30.971 30.300 0.015 0.000 1.078 202 R HN 0.500 nan 8.270 nan 0.000 0.462 203 V N 5.879 125.800 119.914 0.011 0.000 2.383 203 V HA 0.320 4.440 4.120 0.001 0.000 0.275 203 V C -0.346 175.750 176.094 0.003 0.000 1.036 203 V CA -0.759 61.543 62.300 0.003 0.000 0.889 203 V CB 1.705 33.534 31.823 0.010 0.000 0.985 203 V HN 0.470 nan 8.190 nan 0.000 0.459 204 V N 5.047 124.959 119.914 -0.004 0.000 2.293 204 V HA 0.286 4.407 4.120 0.001 0.000 0.275 204 V C 0.733 176.829 176.094 0.004 0.000 1.021 204 V CA -0.524 61.787 62.300 0.018 0.000 0.815 204 V CB 1.396 33.249 31.823 0.050 0.000 1.025 204 V HN 1.043 nan 8.190 nan 0.000 0.448 205 T N 2.251 116.809 114.554 0.006 0.000 2.802 205 T HA 0.355 4.706 4.350 0.001 0.000 0.305 205 T C 1.587 176.299 174.700 0.020 0.000 1.053 205 T CA 0.206 62.300 62.100 -0.011 0.000 1.058 205 T CB 1.285 70.147 68.868 -0.010 0.000 0.988 205 T HN 0.705 nan 8.240 nan 0.000 0.539 206 A N 1.042 123.853 122.820 -0.015 0.000 1.940 206 A HA -0.132 4.189 4.320 0.001 0.000 0.219 206 A C 2.068 179.709 177.584 0.094 0.000 1.176 206 A CA 1.906 53.956 52.037 0.023 0.000 0.631 206 A CB -1.060 17.918 19.000 -0.037 0.000 0.814 206 A HN 0.913 nan 8.150 nan 0.000 0.446 207 D N -0.803 119.622 120.400 0.042 0.000 2.097 207 D HA -0.158 4.482 4.640 0.001 0.000 0.195 207 D C 1.933 178.258 176.300 0.042 0.000 0.989 207 D CA 1.569 55.590 54.000 0.035 0.000 0.827 207 D CB -0.370 40.436 40.800 0.011 0.000 0.966 207 D HN 0.724 nan 8.370 nan 0.000 0.456 208 E N -0.705 119.522 120.200 0.045 0.000 2.110 208 E HA -0.178 4.173 4.350 0.001 0.000 0.193 208 E C 1.992 178.621 176.600 0.049 0.000 0.988 208 E CA 0.415 56.835 56.400 0.034 0.000 0.804 208 E CB -0.193 29.525 29.700 0.030 0.000 0.745 208 E HN 0.227 nan 8.360 nan 0.000 0.458 209 F N 0.777 120.703 119.950 -0.039 0.000 2.171 209 F HA -0.057 4.471 4.527 0.001 0.000 0.300 209 F C 1.955 177.734 175.800 -0.035 0.000 1.090 209 F CA 1.909 59.885 58.000 -0.040 0.000 1.293 209 F CB -0.637 38.332 39.000 -0.051 0.000 1.013 209 F HN 0.047 nan 8.300 nan 0.000 0.486 210 G N -0.460 108.322 108.800 -0.031 0.000 2.422 210 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 210 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 210 G C 1.543 176.339 174.900 -0.173 0.000 1.146 210 G CA 1.200 46.227 45.100 -0.121 0.000 0.769 210 G HN 0.523 nan 8.290 nan 0.000 0.547 211 E N 0.737 120.867 120.200 -0.118 0.000 2.072 211 E HA 0.120 4.471 4.350 0.001 0.000 0.191 211 E C 2.408 178.922 176.600 -0.144 0.000 0.985 211 E CA 1.026 57.364 56.400 -0.103 0.000 0.801 211 E CB -0.493 29.172 29.700 -0.058 0.000 0.750 211 E HN 0.436 nan 8.360 nan 0.000 0.452 212 L N -0.943 120.170 121.223 -0.182 0.000 2.156 212 L HA 0.295 4.636 4.340 0.001 0.000 0.208 212 L C 1.697 178.408 176.870 -0.265 0.000 1.095 212 L CA 0.640 55.371 54.840 -0.182 0.000 0.770 212 L CB -0.534 41.443 42.059 -0.137 0.000 0.914 212 L HN 0.706 nan 8.230 nan 0.000 0.439 213 G N -1.061 107.447 108.800 -0.488 0.000 2.829 213 G HA2 -0.235 3.725 3.960 0.001 0.000 0.628 213 G HA3 -0.235 3.725 3.960 0.001 0.000 0.628 213 G C 0.389 174.973 174.900 -0.527 0.000 1.412 213 G CA -0.430 44.346 45.100 -0.539 0.000 0.864 213 G HN -0.155 nan 8.290 nan 0.000 0.544 214 V N 1.499 121.224 119.914 -0.316 0.000 2.287 214 V HA -0.078 4.043 4.120 0.001 0.000 0.248 214 V C 3.226 179.305 176.094 -0.025 0.000 1.053 214 V CA 3.534 65.808 62.300 -0.043 0.000 1.027 214 V CB -1.295 30.555 31.823 0.044 0.000 0.646 214 V HN 1.586 nan 8.190 nan 0.000 0.447 215 G N -0.162 108.604 108.800 -0.055 0.000 2.421 215 G HA2 -0.164 3.796 3.960 0.001 0.000 0.216 215 G HA3 -0.164 3.796 3.960 0.001 0.000 0.216 215 G C 1.639 176.518 174.900 -0.035 0.000 1.171 215 G CA 0.954 46.034 45.100 -0.034 0.000 0.775 215 G HN 0.598 nan 8.290 nan 0.000 0.543 216 G N 0.084 108.845 108.800 -0.066 0.000 2.422 216 G HA2 -0.132 3.829 3.960 0.001 0.000 0.218 216 G HA3 -0.132 3.829 3.960 0.001 0.000 0.218 216 G C 1.843 176.727 174.900 -0.026 0.000 1.146 216 G CA 1.748 46.816 45.100 -0.053 0.000 0.769 216 G HN 0.397 nan 8.290 nan 0.000 0.547 217 T N 1.561 116.105 114.554 -0.017 0.000 2.821 217 T HA 0.076 4.427 4.350 0.001 0.000 0.267 217 T C 2.810 177.544 174.700 0.056 0.000 1.046 217 T CA 1.327 63.462 62.100 0.057 0.000 1.139 217 T CB -0.291 68.693 68.868 0.192 0.000 0.871 217 T HN 0.363 nan 8.240 nan 0.000 0.454 218 A N 1.999 124.847 122.820 0.047 0.000 1.902 218 A HA -0.147 4.174 4.320 0.001 0.000 0.217 218 A C 2.109 179.705 177.584 0.020 0.000 1.181 218 A CA 1.647 53.706 52.037 0.037 0.000 0.623 218 A CB -0.626 18.392 19.000 0.031 0.000 0.818 218 A HN 0.317 nan 8.150 nan 0.000 0.443 219 D N -0.403 120.002 120.400 0.010 0.000 2.117 219 D HA -0.140 4.501 4.640 0.001 0.000 0.197 219 D C 1.841 178.145 176.300 0.007 0.000 0.987 219 D CA 1.308 55.310 54.000 0.003 0.000 0.829 219 D CB -0.430 40.367 40.800 -0.005 0.000 0.961 219 D HN 0.337 nan 8.370 nan 0.000 0.460 220 L N 0.886 122.116 121.223 0.011 0.000 2.017 220 L HA -0.110 4.231 4.340 0.001 0.000 0.208 220 L C 2.134 179.015 176.870 0.018 0.000 1.073 220 L CA 1.360 56.208 54.840 0.014 0.000 0.745 220 L CB -0.665 41.405 42.059 0.019 0.000 0.894 220 L HN 0.010 nan 8.230 nan 0.000 0.432 221 I N -0.675 119.911 120.570 0.025 0.000 2.163 221 I HA -0.346 3.824 4.170 0.001 0.000 0.243 221 I C 2.681 178.809 176.117 0.019 0.000 1.085 221 I CA 1.462 62.778 61.300 0.026 0.000 1.347 221 I CB -0.340 37.680 38.000 0.033 0.000 1.044 221 I HN 0.258 nan 8.210 nan 0.000 0.408 222 R N 0.160 120.668 120.500 0.013 0.000 2.081 222 R HA -0.201 4.140 4.340 0.001 0.000 0.235 222 R C 2.322 178.625 176.300 0.005 0.000 1.131 222 R CA 1.397 57.501 56.100 0.006 0.000 0.960 222 R CB -0.353 29.948 30.300 0.001 0.000 0.856 222 R HN 0.417 nan 8.270 nan 0.000 0.436 223 E N 1.098 121.302 120.200 0.006 0.000 2.072 223 E HA -0.205 4.146 4.350 0.001 0.000 0.191 223 E C 2.212 178.817 176.600 0.008 0.000 0.985 223 E CA 1.871 58.274 56.400 0.005 0.000 0.801 223 E CB 0.136 29.839 29.700 0.004 0.000 0.750 223 E HN 0.313 nan 8.360 nan 0.000 0.452 224 K N 0.433 120.840 120.400 0.012 0.000 2.062 224 K HA -0.001 4.319 4.320 0.001 0.000 0.205 224 K C 2.185 178.796 176.600 0.018 0.000 1.051 224 K CA 1.258 57.555 56.287 0.016 0.000 0.941 224 K CB -0.822 31.689 32.500 0.020 0.000 0.719 224 K HN 0.075 nan 8.250 nan 0.000 0.440 225 V N -0.383 119.542 119.914 0.019 0.000 2.446 225 V HA 0.217 4.337 4.120 0.001 0.000 0.244 225 V C 1.940 178.041 176.094 0.011 0.000 1.039 225 V CA 0.955 63.267 62.300 0.020 0.000 1.045 225 V CB -0.701 31.135 31.823 0.023 0.000 0.681 225 V HN 0.999 nan 8.190 nan 0.000 0.459 226 G N 0.457 109.260 108.800 0.005 0.000 2.566 226 G HA2 -0.310 3.651 3.960 0.001 0.000 0.280 226 G HA3 -0.310 3.651 3.960 0.001 0.000 0.280 226 G C 0.250 175.146 174.900 -0.007 0.000 1.225 226 G CA 0.480 45.580 45.100 -0.001 0.000 0.966 226 G HN 0.350 nan 8.290 nan 0.000 0.560 227 Q N 1.220 121.015 119.800 -0.008 0.000 2.189 227 Q HA 0.420 4.761 4.340 0.001 0.000 0.221 227 Q C 1.570 177.565 176.000 -0.007 0.000 0.848 227 Q CA 0.881 56.675 55.803 -0.015 0.000 1.007 227 Q CB 0.036 28.765 28.738 -0.015 0.000 1.116 227 Q HN 0.982 nan 8.270 nan 0.000 0.481 228 R N 2.750 123.250 120.500 0.000 0.000 2.643 228 R HA 0.252 4.593 4.340 0.001 0.000 0.270 228 R C -2.347 173.949 176.300 -0.007 0.000 1.061 228 R CA -1.201 54.903 56.100 0.007 0.000 1.107 228 R CB -1.566 28.744 30.300 0.017 0.000 0.999 228 R HN 0.052 nan 8.270 nan 0.000 0.460 229 P HA 0.146 nan 4.420 nan 0.000 0.264 229 P C -0.738 176.536 177.300 -0.043 0.000 1.193 229 P CA 0.030 63.082 63.100 -0.080 0.000 0.763 229 P CB 1.069 32.686 31.700 -0.139 0.000 0.810 230 V N 5.238 125.126 119.914 -0.044 0.000 2.656 230 V HA 0.422 4.543 4.120 0.001 0.000 0.307 230 V C -1.512 174.606 176.094 0.041 0.000 1.051 230 V CA -1.026 61.289 62.300 0.024 0.000 0.893 230 V CB 1.887 33.729 31.823 0.031 0.000 0.999 230 V HN 0.432 nan 8.190 nan 0.000 0.426 231 Y N 5.030 125.329 120.300 -0.002 0.000 2.331 231 Y HA 0.696 5.247 4.550 0.001 0.000 0.338 231 Y C -0.432 175.542 175.900 0.122 0.000 0.992 231 Y CA -0.457 57.653 58.100 0.016 0.000 1.121 231 Y CB 1.876 40.358 38.460 0.037 0.000 1.184 231 Y HN 0.457 nan 8.280 nan 0.000 0.469 232 V N 5.506 125.336 119.914 -0.140 0.000 2.357 232 V HA 0.357 4.478 4.120 0.001 0.000 0.284 232 V C -0.429 175.723 176.094 0.097 0.000 1.018 232 V CA -0.599 61.753 62.300 0.088 0.000 0.841 232 V CB 1.177 33.099 31.823 0.165 0.000 0.991 232 V HN 0.767 nan 8.190 nan 0.000 0.437 233 S N 4.595 120.490 115.700 0.325 0.000 2.530 233 S HA 0.683 5.154 4.470 0.001 0.000 0.322 233 S C -0.767 174.081 174.600 0.414 0.000 1.085 233 S CA -0.438 58.050 58.200 0.481 0.000 1.096 233 S CB 1.213 64.921 63.200 0.847 0.000 0.988 233 S HN 0.468 nan 8.310 nan 0.000 0.466 234 V N 5.116 125.178 119.914 0.247 0.000 2.384 234 V HA 0.397 4.518 4.120 0.001 0.000 0.287 234 V C -0.154 175.973 176.094 0.055 0.000 1.020 234 V CA -0.934 61.451 62.300 0.142 0.000 0.850 234 V CB 1.596 33.452 31.823 0.055 0.000 0.987 234 V HN 0.833 nan 8.190 nan 0.000 0.436 235 D N 3.472 123.924 120.400 0.088 0.000 2.280 235 D HA 0.180 4.821 4.640 0.001 0.000 0.243 235 D C 0.853 177.174 176.300 0.034 0.000 1.129 235 D CA -0.362 53.642 54.000 0.007 0.000 0.848 235 D CB 1.677 42.609 40.800 0.220 0.000 1.107 235 D HN 0.415 nan 8.370 nan 0.000 0.471 236 I N 3.563 124.149 120.570 0.026 0.000 2.530 236 I HA -0.258 3.912 4.170 0.001 0.000 0.257 236 I C 1.458 177.605 176.117 0.050 0.000 1.179 236 I CA 1.292 62.615 61.300 0.039 0.000 1.440 236 I CB -0.159 37.874 38.000 0.054 0.000 1.087 236 I HN 0.447 nan 8.210 nan 0.000 0.440 237 D N -0.775 119.670 120.400 0.075 0.000 2.378 237 D HA -0.118 4.523 4.640 0.001 0.000 0.227 237 D C 2.031 178.338 176.300 0.011 0.000 1.012 237 D CA 0.619 54.668 54.000 0.082 0.000 0.905 237 D CB -0.852 40.046 40.800 0.164 0.000 0.895 237 D HN 0.262 nan 8.370 nan 0.000 0.532 238 V N 0.446 120.345 119.914 -0.026 0.000 2.427 238 V HA -0.089 4.031 4.120 0.001 0.000 0.248 238 V C 1.187 177.214 176.094 -0.112 0.000 1.051 238 V CA 1.343 63.579 62.300 -0.106 0.000 1.048 238 V CB -0.052 31.688 31.823 -0.139 0.000 0.666 238 V HN 0.312 nan 8.190 nan 0.000 0.456 239 V N -0.735 119.140 119.914 -0.065 0.000 2.953 239 V HA 0.332 4.453 4.120 0.001 0.000 0.304 239 V C 0.444 176.573 176.094 0.059 0.000 1.073 239 V CA -0.910 61.358 62.300 -0.052 0.000 1.064 239 V CB 0.888 32.679 31.823 -0.053 0.000 1.047 239 V HN 0.406 nan 8.190 nan 0.000 0.478 240 D N 3.341 123.829 120.400 0.146 0.000 2.472 240 D HA 0.082 4.722 4.640 0.001 0.000 0.237 240 D C -1.619 174.808 176.300 0.213 0.000 1.141 240 D CA -0.831 53.294 54.000 0.210 0.000 0.875 240 D CB 1.775 42.775 40.800 0.334 0.000 1.192 240 D HN 0.441 nan 8.370 nan 0.000 0.450 241 P HA -0.179 nan 4.420 nan 0.000 0.218 241 P C 0.832 178.158 177.300 0.043 0.000 1.146 241 P CA 1.540 64.689 63.100 0.082 0.000 0.820 241 P CB 0.099 31.834 31.700 0.057 0.000 0.778 242 A N -1.757 121.054 122.820 -0.015 0.000 1.933 242 A HA -0.176 4.144 4.320 0.001 0.000 0.218 242 A C 1.759 179.158 177.584 -0.308 0.000 1.175 242 A CA 1.540 53.447 52.037 -0.216 0.000 0.628 242 A CB -1.584 17.170 19.000 -0.409 0.000 0.814 242 A HN 0.160 nan 8.150 nan 0.000 0.444 243 F N -1.111 118.849 119.950 0.017 0.000 2.530 243 F HA 0.397 4.925 4.527 0.001 0.000 0.292 243 F C 1.463 177.276 175.800 0.022 0.000 1.109 243 F CA 0.764 58.773 58.000 0.016 0.000 1.450 243 F CB 0.268 39.273 39.000 0.008 0.000 1.114 243 F HN 0.172 nan 8.300 nan 0.000 0.560 244 A N 0.698 123.632 122.820 0.189 0.000 3.159 244 A HA 0.403 4.724 4.320 0.001 0.000 0.330 244 A C -1.894 175.752 177.584 0.103 0.000 1.032 244 A CA -0.960 51.155 52.037 0.131 0.000 0.841 244 A CB -0.207 18.867 19.000 0.123 0.000 1.093 244 A HN -0.071 nan 8.150 nan 0.000 0.478 245 P HA -0.068 nan 4.420 nan 0.000 0.221 245 P C 1.030 178.405 177.300 0.125 0.000 1.150 245 P CA 1.308 64.463 63.100 0.090 0.000 0.800 245 P CB 0.137 31.882 31.700 0.074 0.000 0.787 246 G N -0.228 108.650 108.800 0.131 0.000 3.064 246 G HA2 0.327 4.288 3.960 0.001 0.000 0.286 246 G HA3 0.327 4.288 3.960 0.001 0.000 0.286 246 G C -0.501 174.486 174.900 0.146 0.000 0.834 246 G CA 0.156 45.360 45.100 0.173 0.000 1.856 246 G HN 0.187 nan 8.290 nan 0.000 0.559 247 T N -0.456 114.162 114.554 0.105 0.000 2.853 247 T HA 0.528 4.879 4.350 0.001 0.000 0.311 247 T C 1.339 176.032 174.700 -0.012 0.000 1.307 247 T CA 0.389 62.535 62.100 0.076 0.000 1.019 247 T CB 1.365 70.289 68.868 0.094 0.000 1.264 247 T HN 0.244 nan 8.240 nan 0.000 0.497 248 G N 0.642 109.465 108.800 0.039 0.000 2.453 248 G HA2 0.168 4.129 3.960 0.001 0.000 0.215 248 G HA3 0.168 4.129 3.960 0.001 0.000 0.215 248 G C 0.584 175.559 174.900 0.125 0.000 1.147 248 G CA 1.012 46.127 45.100 0.024 0.000 0.802 248 G HN 1.009 nan 8.290 nan 0.000 0.535 249 T N -0.236 114.396 114.554 0.130 0.000 3.305 249 T HA 0.548 4.899 4.350 0.001 0.000 0.348 249 T C -3.113 171.672 174.700 0.141 0.000 1.394 249 T CA -1.811 60.346 62.100 0.095 0.000 1.549 249 T CB 2.263 71.114 68.868 -0.028 0.000 0.962 249 T HN -0.109 nan 8.240 nan 0.000 0.609 250 P HA 0.503 nan 4.420 nan 0.000 0.269 250 P C -0.662 176.699 177.300 0.102 0.000 1.215 250 P CA -0.324 62.836 63.100 0.099 0.000 0.780 250 P CB 0.517 32.256 31.700 0.065 0.000 0.898 251 A N 3.172 126.033 122.820 0.069 0.000 2.522 251 A HA 0.586 4.907 4.320 0.001 0.000 0.285 251 A C -2.681 174.901 177.584 -0.004 0.000 1.198 251 A CA -1.626 50.422 52.037 0.019 0.000 0.742 251 A CB 0.420 19.373 19.000 -0.079 0.000 1.176 251 A HN 0.298 nan 8.150 nan 0.000 0.444 252 P HA 0.329 nan 4.420 nan 0.000 0.268 252 P C 1.022 178.320 177.300 -0.004 0.000 1.208 252 P CA 1.773 64.882 63.100 0.015 0.000 0.777 252 P CB 0.644 32.358 31.700 0.023 0.000 0.875 253 G N 0.293 109.104 108.800 0.017 0.000 2.165 253 G HA2 -0.045 3.916 3.960 0.001 0.000 0.226 253 G HA3 -0.045 3.916 3.960 0.001 0.000 0.226 253 G C 0.465 175.367 174.900 0.004 0.000 1.035 253 G CA -0.295 44.813 45.100 0.013 0.000 0.744 253 G HN 0.867 nan 8.290 nan 0.000 0.501 254 G N -1.282 107.529 108.800 0.018 0.000 2.568 254 G HA2 0.743 4.704 3.960 0.001 0.000 0.293 254 G HA3 0.743 4.704 3.960 0.001 0.000 0.293 254 G C 0.131 175.017 174.900 -0.023 0.000 1.347 254 G CA -0.954 44.135 45.100 -0.020 0.000 1.039 254 G HN 0.505 nan 8.290 nan 0.000 0.523 255 L N -0.498 120.655 121.223 -0.116 0.000 2.453 255 L HA 0.322 4.663 4.340 0.001 0.000 0.261 255 L C 0.682 177.371 176.870 -0.302 0.000 1.179 255 L CA -0.030 54.701 54.840 -0.182 0.000 0.813 255 L CB 0.849 42.709 42.059 -0.331 0.000 1.110 255 L HN 0.256 nan 8.230 nan 0.000 0.466 256 L N 0.596 121.598 121.223 -0.368 0.000 2.436 256 L HA 0.208 4.548 4.340 0.001 0.000 0.265 256 L C 1.541 177.952 176.870 -0.764 0.000 1.168 256 L CA -0.244 54.087 54.840 -0.848 0.000 0.815 256 L CB 0.600 42.412 42.059 -0.412 0.000 1.109 256 L HN 0.679 nan 8.230 nan 0.000 0.462 257 S N 0.828 115.893 115.700 -1.060 0.000 2.374 257 S HA -0.201 4.270 4.470 0.001 0.000 0.227 257 S C 1.873 176.335 174.600 -0.231 0.000 1.037 257 S CA 1.886 59.823 58.200 -0.437 0.000 1.024 257 S CB -0.267 62.812 63.200 -0.203 0.000 0.861 257 S HN 0.722 nan 8.310 nan 0.000 0.456 258 R N 1.371 121.754 120.500 -0.196 0.000 2.152 258 R HA -0.017 4.324 4.340 0.001 0.000 0.232 258 R C 1.714 177.977 176.300 -0.061 0.000 1.117 258 R CA 1.544 57.592 56.100 -0.087 0.000 0.981 258 R CB -0.459 29.814 30.300 -0.045 0.000 0.870 258 R HN 0.414 nan 8.270 nan 0.000 0.451 259 E N 0.973 121.125 120.200 -0.079 0.000 2.072 259 E HA -0.100 4.251 4.350 0.001 0.000 0.191 259 E C 2.094 178.682 176.600 -0.020 0.000 0.985 259 E CA 1.343 57.756 56.400 0.022 0.000 0.801 259 E CB 0.074 29.830 29.700 0.093 0.000 0.750 259 E HN 0.131 nan 8.360 nan 0.000 0.452 260 V N 1.378 121.218 119.914 -0.122 0.000 2.307 260 V HA -0.237 3.884 4.120 0.001 0.000 0.245 260 V C 2.266 178.322 176.094 -0.063 0.000 1.045 260 V CA 1.411 63.635 62.300 -0.127 0.000 1.024 260 V CB -0.357 31.375 31.823 -0.152 0.000 0.651 260 V HN 0.255 nan 8.190 nan 0.000 0.449 261 L N 0.026 121.217 121.223 -0.054 0.000 2.046 261 L HA -0.144 4.196 4.340 0.001 0.000 0.208 261 L C 2.690 179.555 176.870 -0.007 0.000 1.077 261 L CA 1.583 56.406 54.840 -0.028 0.000 0.747 261 L CB -0.766 41.276 42.059 -0.029 0.000 0.896 261 L HN 0.357 nan 8.230 nan 0.000 0.432 262 A N -0.177 122.643 122.820 0.001 0.000 1.930 262 A HA -0.187 4.133 4.320 0.001 0.000 0.217 262 A C 2.191 179.796 177.584 0.036 0.000 1.175 262 A CA 1.368 53.417 52.037 0.019 0.000 0.627 262 A CB -0.598 18.417 19.000 0.025 0.000 0.815 262 A HN 0.307 nan 8.150 nan 0.000 0.443 263 L N -0.068 121.184 121.223 0.048 0.000 2.046 263 L HA -0.063 4.278 4.340 0.001 0.000 0.208 263 L C 2.115 179.007 176.870 0.037 0.000 1.077 263 L CA 1.590 56.468 54.840 0.064 0.000 0.747 263 L CB -0.513 41.590 42.059 0.072 0.000 0.896 263 L HN 0.393 nan 8.230 nan 0.000 0.432 264 L N -0.506 120.728 121.223 0.018 0.000 2.353 264 L HA -0.208 4.133 4.340 0.001 0.000 0.220 264 L C 2.995 179.885 176.870 0.034 0.000 1.133 264 L CA 1.002 55.853 54.840 0.019 0.000 0.798 264 L CB -0.955 41.104 42.059 0.000 0.000 0.922 264 L HN 0.380 nan 8.230 nan 0.000 0.445 265 R N 0.412 120.936 120.500 0.041 0.000 2.170 265 R HA -0.242 4.098 4.340 0.001 0.000 0.242 265 R C 2.221 178.546 176.300 0.042 0.000 1.145 265 R CA 1.811 57.944 56.100 0.056 0.000 0.984 265 R CB -2.336 27.995 30.300 0.052 0.000 0.869 265 R HN 0.799 nan 8.270 nan 0.000 0.455 266 C N -1.334 117.986 119.300 0.032 0.000 2.449 266 C HA 0.135 4.596 4.460 0.001 0.000 0.283 266 C C 2.272 177.270 174.990 0.012 0.000 1.453 266 C CA 0.334 59.365 59.018 0.021 0.000 1.779 266 C CB -1.171 26.584 27.740 0.024 0.000 1.779 266 C HN 0.364 nan 8.230 nan 0.000 0.546 267 V N 2.126 122.054 119.914 0.023 0.000 2.490 267 V HA -0.041 4.080 4.120 0.001 0.000 0.250 267 V C 2.891 178.973 176.094 -0.019 0.000 1.061 267 V CA 2.282 64.599 62.300 0.027 0.000 1.064 267 V CB -1.340 30.524 31.823 0.070 0.000 0.670 267 V HN 0.728 nan 8.190 nan 0.000 0.461 268 G N -0.847 107.929 108.800 -0.040 0.000 2.679 268 G HA2 -0.141 3.819 3.960 0.001 0.000 0.212 268 G HA3 -0.141 3.819 3.960 0.001 0.000 0.212 268 G C 0.975 175.804 174.900 -0.118 0.000 1.137 268 G CA 0.517 45.552 45.100 -0.109 0.000 0.787 268 G HN 0.514 nan 8.290 nan 0.000 0.534 269 D N -0.139 120.217 120.400 -0.074 0.000 2.349 269 D HA 0.179 4.820 4.640 0.001 0.000 0.214 269 D C 1.333 177.587 176.300 -0.077 0.000 1.063 269 D CA 0.067 54.026 54.000 -0.068 0.000 0.847 269 D CB 0.705 41.484 40.800 -0.036 0.000 0.933 269 D HN 0.287 nan 8.370 nan 0.000 0.513 270 L N -0.221 120.948 121.223 -0.090 0.000 2.585 270 L HA 0.562 4.902 4.340 0.001 0.000 0.260 270 L C 0.966 177.743 176.870 -0.154 0.000 1.085 270 L CA -0.920 53.870 54.840 -0.083 0.000 0.913 270 L CB 0.398 42.434 42.059 -0.038 0.000 1.638 270 L HN -0.356 nan 8.230 nan 0.000 0.531 271 K N 1.346 121.678 120.400 -0.115 0.000 2.800 271 K HA 0.410 4.730 4.320 0.001 0.000 0.185 271 K C -2.711 173.853 176.600 -0.060 0.000 1.082 271 K CA -1.644 54.569 56.287 -0.123 0.000 0.978 271 K CB -0.402 32.069 32.500 -0.048 0.000 1.364 271 K HN 0.317 nan 8.250 nan 0.000 0.592 272 P HA 0.079 nan 4.420 nan 0.000 0.271 272 P C 0.593 177.883 177.300 -0.016 0.000 1.220 272 P CA 0.088 63.185 63.100 -0.005 0.000 0.768 272 P CB 1.523 33.312 31.700 0.150 0.000 0.848 273 V N 0.080 119.859 119.914 -0.225 0.000 3.432 273 V HA 0.653 4.774 4.120 0.001 0.000 0.298 273 V C 0.434 176.249 176.094 -0.464 0.000 1.464 273 V CA 0.321 62.433 62.300 -0.313 0.000 1.046 273 V CB 0.130 31.598 31.823 -0.592 0.000 0.887 273 V HN 0.730 nan 8.190 nan 0.000 0.441 274 G N 0.590 108.944 108.800 -0.743 0.000 2.387 274 G HA2 0.615 4.576 3.960 0.001 0.000 0.294 274 G HA3 0.615 4.576 3.960 0.001 0.000 0.294 274 G C -1.614 172.482 174.900 -1.340 0.000 1.509 274 G CA -0.223 44.251 45.100 -1.044 0.000 0.806 274 G HN 0.625 nan 8.290 nan 0.000 0.546 275 F N -0.592 118.929 119.950 -0.713 0.000 2.741 275 F HA 0.833 5.361 4.527 0.001 0.000 0.311 275 F C -1.126 174.538 175.800 -0.227 0.000 1.149 275 F CA -1.583 56.029 58.000 -0.647 0.000 0.930 275 F CB 1.642 40.463 39.000 -0.299 0.000 1.312 275 F HN 0.774 nan 8.300 nan 0.000 0.450 276 D N -1.204 119.281 120.400 0.142 0.000 2.599 276 D HA 0.669 5.310 4.640 0.001 0.000 0.252 276 D C -1.946 174.422 176.300 0.113 0.000 1.232 276 D CA -0.791 53.325 54.000 0.194 0.000 0.819 276 D CB 2.192 43.184 40.800 0.320 0.000 1.401 276 D HN 0.506 nan 8.370 nan 0.000 0.429 277 V N 0.980 120.927 119.914 0.056 0.000 2.462 277 V HA 0.496 4.617 4.120 0.001 0.000 0.288 277 V C -0.722 175.371 176.094 -0.003 0.000 1.020 277 V CA -0.550 61.758 62.300 0.015 0.000 0.857 277 V CB 0.923 32.745 31.823 -0.002 0.000 1.013 277 V HN 0.583 nan 8.190 nan 0.000 0.431 278 M N 2.252 121.819 119.600 -0.055 0.000 2.724 278 M HA 0.685 5.165 4.480 0.001 0.000 0.310 278 M C 0.600 176.879 176.300 -0.036 0.000 1.217 278 M CA -0.507 54.746 55.300 -0.077 0.000 0.894 278 M CB 1.287 33.733 32.600 -0.256 0.000 1.719 278 M HN 0.640 nan 8.290 nan 0.000 0.479 279 E N -1.269 118.946 120.200 0.025 0.000 3.763 279 E HA -0.111 4.240 4.350 0.001 0.000 0.319 279 E C -0.792 175.861 176.600 0.088 0.000 0.804 279 E CA 0.235 56.684 56.400 0.081 0.000 1.196 279 E CB -2.092 27.677 29.700 0.115 0.000 1.607 279 E HN 0.522 nan 8.360 nan 0.000 0.431 280 V N 1.713 121.674 119.914 0.078 0.000 2.485 280 V HA 0.131 4.252 4.120 0.001 0.000 0.287 280 V C 0.840 177.006 176.094 0.119 0.000 1.022 280 V CA 0.761 63.119 62.300 0.097 0.000 1.067 280 V CB 1.397 33.274 31.823 0.091 0.000 0.967 280 V HN 0.206 nan 8.190 nan 0.000 0.479 281 S N 7.422 123.211 115.700 0.149 0.000 2.622 281 S HA 0.446 4.917 4.470 0.001 0.000 0.283 281 S C -1.372 173.359 174.600 0.217 0.000 1.197 281 S CA -1.376 56.945 58.200 0.202 0.000 1.146 281 S CB 1.376 64.721 63.200 0.242 0.000 1.007 281 S HN 0.609 nan 8.310 nan 0.000 0.478 282 P HA -0.044 nan 4.420 nan 0.000 0.223 282 P C 1.399 178.717 177.300 0.029 0.000 1.151 282 P CA 0.222 63.378 63.100 0.093 0.000 0.787 282 P CB 0.139 31.881 31.700 0.070 0.000 0.788 283 L N -1.522 119.698 121.223 -0.005 0.000 2.265 283 L HA -0.084 4.256 4.340 0.001 0.000 0.215 283 L C 1.600 178.277 176.870 -0.321 0.000 1.117 283 L CA 1.686 56.403 54.840 -0.205 0.000 0.782 283 L CB -1.341 40.533 42.059 -0.308 0.000 0.914 283 L HN -0.053 nan 8.230 nan 0.000 0.441 284 Y N -1.958 118.349 120.300 0.012 0.000 2.485 284 Y HA 0.203 4.753 4.550 0.001 0.000 0.260 284 Y C 0.900 176.813 175.900 0.021 0.000 1.173 284 Y CA -0.885 57.227 58.100 0.019 0.000 1.252 284 Y CB 0.015 38.498 38.460 0.040 0.000 1.123 284 Y HN 0.062 nan 8.280 nan 0.000 0.524 285 D N 0.196 120.665 120.400 0.114 0.000 2.383 285 D HA 0.303 4.944 4.640 0.001 0.000 0.248 285 D C -0.225 176.100 176.300 0.042 0.000 1.170 285 D CA 0.317 54.367 54.000 0.083 0.000 0.977 285 D CB 0.649 41.490 40.800 0.068 0.000 1.120 285 D HN 0.384 nan 8.370 nan 0.000 0.481 286 H N -1.634 117.456 119.070 0.033 0.000 2.782 286 H HA 0.553 5.109 4.556 0.001 0.000 0.347 286 H C 0.967 176.299 175.328 0.006 0.000 1.038 286 H CA -0.501 55.554 56.048 0.011 0.000 1.255 286 H CB 1.140 30.907 29.762 0.009 0.000 1.623 286 H HN 0.769 nan 8.280 nan 0.000 0.525 287 G N 0.475 109.273 108.800 -0.003 0.000 2.187 287 G HA2 0.088 4.048 3.960 0.001 0.000 0.261 287 G HA3 0.088 4.048 3.960 0.001 0.000 0.261 287 G C 2.086 176.988 174.900 0.004 0.000 1.000 287 G CA 1.688 46.785 45.100 -0.004 0.000 0.718 287 G HN 2.632 nan 8.290 nan 0.000 0.519 288 G N -0.394 108.412 108.800 0.010 0.000 2.180 288 G HA2 -0.327 3.634 3.960 0.001 0.000 0.263 288 G HA3 -0.327 3.634 3.960 0.001 0.000 0.263 288 G C 1.390 176.310 174.900 0.033 0.000 0.989 288 G CA 1.405 46.517 45.100 0.021 0.000 0.692 288 G HN 2.059 nan 8.290 nan 0.000 0.526 289 I N -2.448 118.142 120.570 0.033 0.000 2.361 289 I HA -0.084 4.087 4.170 0.001 0.000 0.251 289 I C 2.254 178.411 176.117 0.066 0.000 1.133 289 I CA 2.147 63.474 61.300 0.045 0.000 1.413 289 I CB -0.840 37.182 38.000 0.038 0.000 1.073 289 I HN 0.056 nan 8.210 nan 0.000 0.424 290 T N 0.763 115.360 114.554 0.071 0.000 2.737 290 T HA -0.102 4.249 4.350 0.001 0.000 0.265 290 T C 2.096 176.845 174.700 0.082 0.000 1.038 290 T CA 1.890 64.040 62.100 0.085 0.000 1.144 290 T CB -0.271 68.652 68.868 0.091 0.000 0.866 290 T HN 0.424 nan 8.240 nan 0.000 0.434 291 S N 0.960 116.706 115.700 0.076 0.000 2.383 291 S HA 0.063 4.533 4.470 0.001 0.000 0.227 291 S C 2.044 176.690 174.600 0.077 0.000 1.026 291 S CA 0.654 58.904 58.200 0.083 0.000 0.981 291 S CB -0.390 62.856 63.200 0.077 0.000 0.818 291 S HN 0.408 nan 8.310 nan 0.000 0.472 292 I N 1.042 121.645 120.570 0.057 0.000 2.179 292 I HA -0.182 3.988 4.170 0.001 0.000 0.242 292 I C 2.315 178.463 176.117 0.052 0.000 1.088 292 I CA 0.847 62.172 61.300 0.041 0.000 1.357 292 I CB -0.351 37.666 38.000 0.028 0.000 1.051 292 I HN 0.253 nan 8.210 nan 0.000 0.409 293 L N 1.374 122.636 121.223 0.065 0.000 2.017 293 L HA -0.167 4.174 4.340 0.001 0.000 0.208 293 L C 2.583 179.494 176.870 0.068 0.000 1.073 293 L CA 2.178 57.057 54.840 0.065 0.000 0.745 293 L CB -0.800 41.307 42.059 0.080 0.000 0.894 293 L HN 0.190 nan 8.230 nan 0.000 0.432 294 A N -1.453 121.417 122.820 0.083 0.000 1.908 294 A HA -0.232 4.089 4.320 0.001 0.000 0.218 294 A C 2.266 179.941 177.584 0.152 0.000 1.181 294 A CA 2.423 54.518 52.037 0.097 0.000 0.627 294 A CB -1.305 17.757 19.000 0.102 0.000 0.818 294 A HN 0.550 nan 8.150 nan 0.000 0.445 295 T N -0.534 114.127 114.554 0.177 0.000 2.708 295 T HA -0.153 4.198 4.350 0.001 0.000 0.266 295 T C 1.907 176.697 174.700 0.150 0.000 1.037 295 T CA 1.765 64.002 62.100 0.229 0.000 1.146 295 T CB -0.257 68.635 68.868 0.040 0.000 0.865 295 T HN 0.641 nan 8.240 nan 0.000 0.435 296 E N 0.916 121.157 120.200 0.068 0.000 2.110 296 E HA -0.061 4.289 4.350 0.001 0.000 0.193 296 E C 1.958 178.582 176.600 0.041 0.000 0.988 296 E CA 0.972 57.393 56.400 0.036 0.000 0.804 296 E CB -0.518 29.191 29.700 0.015 0.000 0.745 296 E HN 0.542 nan 8.360 nan 0.000 0.458 297 I N -0.226 120.371 120.570 0.046 0.000 2.179 297 I HA -0.169 4.001 4.170 0.001 0.000 0.242 297 I C 2.351 178.469 176.117 0.003 0.000 1.088 297 I CA 1.208 62.516 61.300 0.014 0.000 1.357 297 I CB -0.570 37.434 38.000 0.008 0.000 1.051 297 I HN 0.279 nan 8.210 nan 0.000 0.409 298 G N 0.419 109.264 108.800 0.075 0.000 2.418 298 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 298 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 298 G C 1.858 176.823 174.900 0.107 0.000 1.158 298 G CA 0.828 45.969 45.100 0.068 0.000 0.771 298 G HN 0.491 nan 8.290 nan 0.000 0.545 299 A N 0.713 123.638 122.820 0.175 0.000 1.902 299 A HA -0.043 4.278 4.320 0.001 0.000 0.217 299 A C 2.187 179.798 177.584 0.046 0.000 1.181 299 A CA 2.256 54.356 52.037 0.106 0.000 0.623 299 A CB -0.400 18.621 19.000 0.035 0.000 0.818 299 A HN 0.397 nan 8.150 nan 0.000 0.443 300 E N 0.143 120.355 120.200 0.020 0.000 2.072 300 E HA -0.096 4.255 4.350 0.001 0.000 0.191 300 E C 1.844 178.447 176.600 0.004 0.000 0.985 300 E CA 1.102 57.522 56.400 0.034 0.000 0.801 300 E CB -0.387 29.318 29.700 0.010 0.000 0.750 300 E HN 0.601 nan 8.360 nan 0.000 0.452 301 L N -0.079 121.055 121.223 -0.148 0.000 2.046 301 L HA -0.180 4.161 4.340 0.001 0.000 0.208 301 L C 2.487 179.140 176.870 -0.361 0.000 1.077 301 L CA 0.994 55.582 54.840 -0.420 0.000 0.747 301 L CB -0.463 41.076 42.059 -0.867 0.000 0.896 301 L HN 0.215 nan 8.230 nan 0.000 0.432 302 L N -1.629 119.486 121.223 -0.179 0.000 2.046 302 L HA -0.267 4.074 4.340 0.001 0.000 0.208 302 L C 2.654 179.623 176.870 0.166 0.000 1.077 302 L CA 1.325 56.206 54.840 0.068 0.000 0.747 302 L CB -0.737 41.428 42.059 0.177 0.000 0.896 302 L HN 0.208 nan 8.230 nan 0.000 0.432 303 Y N 0.899 121.209 120.300 0.017 0.000 2.181 303 Y HA -0.270 4.280 4.550 0.001 0.000 0.288 303 Y C 2.750 178.688 175.900 0.063 0.000 1.146 303 Y CA 1.546 59.656 58.100 0.017 0.000 1.164 303 Y CB -0.155 38.282 38.460 -0.039 0.000 0.982 303 Y HN 0.158 nan 8.280 nan 0.000 0.515 304 Q N -0.975 118.790 119.800 -0.058 0.000 2.167 304 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 304 Q C 2.110 178.081 176.000 -0.048 0.000 0.970 304 Q CA 1.653 57.389 55.803 -0.112 0.000 0.855 304 Q CB -0.965 27.786 28.738 0.022 0.000 0.911 304 Q HN 0.728 nan 8.270 nan 0.000 0.438 305 Y N 1.248 121.572 120.300 0.040 0.000 2.128 305 Y HA -0.252 4.298 4.550 0.001 0.000 0.284 305 Y C 2.264 178.214 175.900 0.083 0.000 1.154 305 Y CA 1.845 60.060 58.100 0.192 0.000 1.149 305 Y CB -0.253 38.472 38.460 0.442 0.000 0.976 305 Y HN 0.116 nan 8.280 nan 0.000 0.505 306 A N 0.369 123.284 122.820 0.158 0.000 1.902 306 A HA -0.217 4.103 4.320 0.001 0.000 0.217 306 A C 2.329 179.808 177.584 -0.176 0.000 1.181 306 A CA 1.827 53.881 52.037 0.028 0.000 0.623 306 A CB -0.814 18.194 19.000 0.014 0.000 0.818 306 A HN 0.556 nan 8.150 nan 0.000 0.443 307 R N -0.464 119.808 120.500 -0.379 0.000 2.081 307 R HA -0.078 4.263 4.340 0.001 0.000 0.235 307 R C 2.252 178.391 176.300 -0.269 0.000 1.131 307 R CA 1.394 57.282 56.100 -0.353 0.000 0.960 307 R CB -0.370 29.662 30.300 -0.448 0.000 0.856 307 R HN 0.442 nan 8.270 nan 0.000 0.436 308 A N 0.631 123.240 122.820 -0.351 0.000 1.930 308 A HA -0.065 4.256 4.320 0.001 0.000 0.217 308 A C 0.591 177.828 177.584 -0.579 0.000 1.175 308 A CA 0.976 52.714 52.037 -0.498 0.000 0.627 308 A CB -0.319 18.261 19.000 -0.701 0.000 0.815 308 A HN 0.330 nan 8.150 nan 0.000 0.443 309 H N 0.000 118.907 119.070 -0.271 0.000 2.539 309 H HA 0.000 4.557 4.556 0.001 0.000 0.296 309 H CA 0.000 55.907 56.048 -0.234 0.000 1.023 309 H CB 0.000 29.533 29.762 -0.381 0.000 1.292 309 H HN 0.000 nan 8.280 nan 0.000 0.496