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 1c9k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MILVTGGARS GKSRHAEALI GDAPQVLYIA TSQILDDEMA ARIQHHKDGR DATA SEQUENCE PAHWRTAECW RHLDTLITAD LAPDDAILLE CITTMVTNLL FALGGENDPE DATA SEQUENCE QWDYAAMERA IDDEIQILIA ACQRCPAKVV LVTNEVGMGI VPENRLARHF DATA SEQUENCE RDIAGRVNQR LAAAADEVWL VVSGIGVKIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 I N 1.308 121.929 120.570 0.084 0.000 2.582 2 I HA 0.677 4.847 4.170 -0.000 0.000 0.292 2 I C -1.696 174.507 176.117 0.144 0.000 1.066 2 I CA -0.968 60.419 61.300 0.145 0.000 1.053 2 I CB 2.163 40.270 38.000 0.180 0.000 1.241 2 I HN 0.722 nan 8.210 nan 0.000 0.421 3 L N 7.315 128.644 121.223 0.177 0.000 2.317 3 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 3 L C -0.979 176.033 176.870 0.238 0.000 1.024 3 L CA -0.401 54.530 54.840 0.153 0.000 0.810 3 L CB 1.791 43.910 42.059 0.099 0.000 1.240 3 L HN 0.335 nan 8.230 nan 0.000 0.427 4 V N 4.151 124.178 119.914 0.188 0.000 2.409 4 V HA 0.575 4.695 4.120 -0.000 0.000 0.290 4 V C -0.146 176.033 176.094 0.142 0.000 1.017 4 V CA -0.378 62.050 62.300 0.214 0.000 0.841 4 V CB 1.478 33.417 31.823 0.193 0.000 1.003 4 V HN 0.889 nan 8.190 nan 0.000 0.426 5 T N 2.950 117.582 114.554 0.132 0.000 2.916 5 T HA 0.951 5.300 4.350 -0.000 0.000 0.292 5 T C -0.211 174.531 174.700 0.070 0.000 1.064 5 T CA 0.236 62.388 62.100 0.087 0.000 1.011 5 T CB 1.988 70.897 68.868 0.067 0.000 1.152 5 T HN 1.249 nan 8.240 nan 0.000 0.510 6 G N 0.074 108.907 108.800 0.056 0.000 2.328 6 G HA2 0.526 4.486 3.960 -0.000 0.000 0.295 6 G HA3 0.526 4.486 3.960 -0.000 0.000 0.295 6 G C -0.169 174.758 174.900 0.043 0.000 1.413 6 G CA -0.071 45.055 45.100 0.044 0.000 0.817 6 G HN 0.965 nan 8.290 nan 0.000 0.546 7 G N -0.758 108.064 108.800 0.037 0.000 2.489 7 G HA2 0.676 4.636 3.960 -0.000 0.000 0.271 7 G HA3 0.676 4.636 3.960 -0.000 0.000 0.271 7 G C 0.665 175.591 174.900 0.042 0.000 1.427 7 G CA 0.531 45.655 45.100 0.039 0.000 1.057 7 G HN 1.750 nan 8.290 nan 0.000 0.532 8 A N -0.665 122.180 122.820 0.041 0.000 2.454 8 A HA 0.527 4.847 4.320 -0.000 0.000 0.260 8 A C 0.989 178.592 177.584 0.033 0.000 1.106 8 A CA -0.147 51.913 52.037 0.039 0.000 0.780 8 A CB -0.000 19.022 19.000 0.036 0.000 1.044 8 A HN 0.757 nan 8.150 nan 0.000 0.498 9 R N 1.141 121.661 120.500 0.034 0.000 3.423 9 R HA -0.156 4.184 4.340 -0.000 0.000 0.271 9 R C 0.958 177.274 176.300 0.028 0.000 1.093 9 R CA 1.027 57.145 56.100 0.030 0.000 0.730 9 R CB -2.532 27.782 30.300 0.023 0.000 1.190 9 R HN 1.118 nan 8.270 nan 0.000 0.437 10 S N -2.102 113.617 115.700 0.033 0.000 2.503 10 S HA 0.231 4.701 4.470 -0.000 0.000 0.217 10 S C 1.375 175.993 174.600 0.030 0.000 0.999 10 S CA 0.677 58.895 58.200 0.029 0.000 0.914 10 S CB 1.038 64.257 63.200 0.031 0.000 0.782 10 S HN 0.907 nan 8.310 nan 0.000 0.520 11 G N 2.543 111.366 108.800 0.039 0.000 2.157 11 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.239 11 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.239 11 G C 0.737 175.678 174.900 0.069 0.000 0.982 11 G CA 0.353 45.480 45.100 0.046 0.000 0.650 11 G HN 0.685 nan 8.290 nan 0.000 0.527 12 K N 0.495 120.936 120.400 0.069 0.000 2.147 12 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 12 K C 2.386 179.053 176.600 0.113 0.000 1.049 12 K CA 1.886 58.230 56.287 0.095 0.000 0.936 12 K CB -0.420 32.130 32.500 0.083 0.000 0.722 12 K HN 0.319 nan 8.250 nan 0.000 0.446 13 S N 1.294 117.052 115.700 0.096 0.000 2.359 13 S HA -0.207 4.262 4.470 -0.000 0.000 0.224 13 S C 2.590 177.249 174.600 0.098 0.000 1.035 13 S CA 1.817 60.082 58.200 0.109 0.000 1.018 13 S CB -0.766 62.503 63.200 0.116 0.000 0.876 13 S HN 0.644 nan 8.310 nan 0.000 0.448 14 R N 1.041 121.585 120.500 0.073 0.000 2.115 14 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 14 R C 1.982 178.300 176.300 0.031 0.000 1.111 14 R CA 2.111 58.238 56.100 0.045 0.000 0.976 14 R CB -1.835 28.487 30.300 0.036 0.000 0.870 14 R HN 0.795 nan 8.270 nan 0.000 0.445 15 H N -0.049 118.996 119.070 -0.042 0.000 2.357 15 H HA 0.227 4.783 4.556 0.000 0.000 0.301 15 H C 2.360 177.604 175.328 -0.140 0.000 1.082 15 H CA 1.845 57.823 56.048 -0.117 0.000 1.342 15 H CB -0.208 29.465 29.762 -0.149 0.000 1.389 15 H HN 0.476 nan 8.280 nan 0.000 0.511 16 A N 1.109 123.871 122.820 -0.096 0.000 1.873 16 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 16 A C 2.263 179.799 177.584 -0.079 0.000 1.193 16 A CA 2.075 54.054 52.037 -0.097 0.000 0.629 16 A CB -0.713 18.316 19.000 0.048 0.000 0.826 16 A HN 0.710 nan 8.150 nan 0.000 0.447 17 E N -0.581 119.638 120.200 0.033 0.000 2.118 17 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 17 E C 2.306 178.925 176.600 0.032 0.000 0.992 17 E CA 0.991 57.474 56.400 0.139 0.000 0.804 17 E CB -0.288 29.489 29.700 0.128 0.000 0.741 17 E HN 0.647 nan 8.360 nan 0.000 0.458 18 A N 0.969 123.723 122.820 -0.110 0.000 1.930 18 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 18 A C 2.065 179.525 177.584 -0.207 0.000 1.175 18 A CA 0.839 52.782 52.037 -0.156 0.000 0.627 18 A CB -0.331 18.538 19.000 -0.219 0.000 0.815 18 A HN 0.100 nan 8.150 nan 0.000 0.443 19 L N -0.204 120.809 121.223 -0.350 0.000 2.079 19 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 19 L C 2.330 179.135 176.870 -0.108 0.000 1.081 19 L CA 1.463 56.128 54.840 -0.291 0.000 0.752 19 L CB -0.849 40.992 42.059 -0.363 0.000 0.896 19 L HN 0.410 nan 8.230 nan 0.000 0.433 20 I N -1.746 118.795 120.570 -0.047 0.000 2.277 20 I HA -0.032 4.138 4.170 -0.000 0.000 0.243 20 I C 1.869 178.024 176.117 0.063 0.000 1.094 20 I CA 0.800 62.105 61.300 0.009 0.000 1.393 20 I CB -0.559 37.459 38.000 0.031 0.000 1.078 20 I HN 0.428 nan 8.210 nan 0.000 0.417 21 G N 2.049 110.912 108.800 0.104 0.000 2.583 21 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.292 21 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.292 21 G C 0.551 175.567 174.900 0.194 0.000 1.203 21 G CA 0.622 45.791 45.100 0.115 0.000 0.987 21 G HN 0.535 nan 8.290 nan 0.000 0.554 22 D N 1.664 122.143 120.400 0.132 0.000 2.378 22 D HA 0.431 5.071 4.640 -0.000 0.000 0.227 22 D C 1.371 177.755 176.300 0.141 0.000 1.012 22 D CA 1.247 55.328 54.000 0.134 0.000 0.905 22 D CB -0.792 40.045 40.800 0.062 0.000 0.895 22 D HN 1.374 nan 8.370 nan 0.000 0.532 23 A N 1.686 124.590 122.820 0.140 0.000 2.573 23 A HA 0.110 4.429 4.320 -0.000 0.000 0.250 23 A C -0.820 176.855 177.584 0.153 0.000 1.049 23 A CA -0.658 51.436 52.037 0.094 0.000 0.767 23 A CB 0.042 19.055 19.000 0.021 0.000 0.965 23 A HN 0.138 nan 8.150 nan 0.000 0.514 24 P HA -0.142 nan 4.420 nan 0.000 0.216 24 P C 0.666 178.086 177.300 0.199 0.000 1.167 24 P CA 2.508 65.654 63.100 0.077 0.000 0.914 24 P CB -0.035 31.683 31.700 0.030 0.000 0.793 25 Q N -0.156 119.705 119.800 0.102 0.000 2.330 25 Q HA 0.629 4.969 4.340 -0.000 0.000 0.269 25 Q C -0.995 174.946 176.000 -0.098 0.000 1.022 25 Q CA -0.758 55.079 55.803 0.056 0.000 0.796 25 Q CB 1.862 30.614 28.738 0.024 0.000 1.271 25 Q HN -0.015 nan 8.270 nan 0.000 0.450 26 V N 1.896 121.655 119.914 -0.258 0.000 2.823 26 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 26 V C -0.860 174.997 176.094 -0.395 0.000 1.072 26 V CA -0.889 61.069 62.300 -0.571 0.000 0.937 26 V CB 1.941 32.851 31.823 -1.522 0.000 1.013 26 V HN 0.932 nan 8.190 nan 0.000 0.430 27 L N 3.962 124.994 121.223 -0.319 0.000 2.343 27 L HA 0.555 4.895 4.340 -0.000 0.000 0.278 27 L C -1.161 175.647 176.870 -0.105 0.000 0.996 27 L CA -0.308 54.450 54.840 -0.137 0.000 0.831 27 L CB 1.204 43.216 42.059 -0.078 0.000 1.232 27 L HN 0.681 nan 8.230 nan 0.000 0.413 28 Y N 5.921 126.167 120.300 -0.090 0.000 2.383 28 Y HA 0.576 5.126 4.550 -0.000 0.000 0.344 28 Y C -0.441 175.478 175.900 0.033 0.000 0.986 28 Y CA -0.307 57.799 58.100 0.010 0.000 1.175 28 Y CB 0.693 39.271 38.460 0.196 0.000 1.152 28 Y HN 0.544 nan 8.280 nan 0.000 0.511 29 I N 6.616 127.000 120.570 -0.309 0.000 2.312 29 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 29 I C -0.393 175.549 176.117 -0.291 0.000 1.008 29 I CA -0.696 60.504 61.300 -0.166 0.000 1.226 29 I CB 1.175 39.116 38.000 -0.099 0.000 1.371 29 I HN 0.732 nan 8.210 nan 0.000 0.468 30 A N 3.847 126.646 122.820 -0.035 0.000 2.267 30 A HA 0.462 4.782 4.320 -0.000 0.000 0.315 30 A C 0.796 178.460 177.584 0.133 0.000 1.297 30 A CA -0.463 51.621 52.037 0.079 0.000 0.865 30 A CB 0.455 19.670 19.000 0.358 0.000 1.165 30 A HN 0.820 nan 8.150 nan 0.000 0.513 31 T N -0.548 114.073 114.554 0.111 0.000 3.081 31 T HA 0.081 4.430 4.350 -0.000 0.000 0.255 31 T C 0.790 175.531 174.700 0.069 0.000 1.113 31 T CA 0.713 62.910 62.100 0.162 0.000 1.082 31 T CB -0.374 68.566 68.868 0.120 0.000 0.939 31 T HN 0.496 nan 8.240 nan 0.000 0.506 32 S N 1.841 117.578 115.700 0.063 0.000 2.576 32 S HA 0.308 4.777 4.470 -0.000 0.000 0.276 32 S C -0.289 174.331 174.600 0.032 0.000 1.339 32 S CA -0.759 57.447 58.200 0.010 0.000 1.039 32 S CB 0.921 64.135 63.200 0.023 0.000 0.902 32 S HN 0.508 nan 8.310 nan 0.000 0.516 33 Q N 0.991 120.773 119.800 -0.029 0.000 2.325 33 Q HA 0.397 4.737 4.340 -0.000 0.000 0.262 33 Q C -0.890 175.105 176.000 -0.007 0.000 0.968 33 Q CA -0.318 55.487 55.803 0.005 0.000 0.877 33 Q CB 1.195 29.904 28.738 -0.049 0.000 1.253 33 Q HN 0.611 nan 8.270 nan 0.000 0.448 34 I N 2.916 123.496 120.570 0.016 0.000 2.311 34 I HA 0.050 4.220 4.170 -0.000 0.000 0.297 34 I C 0.860 176.969 176.117 -0.012 0.000 1.131 34 I CA 0.141 61.442 61.300 0.002 0.000 1.289 34 I CB 0.144 38.153 38.000 0.014 0.000 1.446 34 I HN 0.519 nan 8.210 nan 0.000 0.524 35 L N 3.265 124.467 121.223 -0.034 0.000 2.851 35 L HA 0.637 4.977 4.340 -0.000 0.000 0.237 35 L C 0.350 177.197 176.870 -0.040 0.000 1.257 35 L CA 0.732 55.544 54.840 -0.046 0.000 1.061 35 L CB -1.542 40.468 42.059 -0.082 0.000 1.372 35 L HN 0.796 nan 8.230 nan 0.000 0.493 36 D N -3.565 116.820 120.400 -0.026 0.000 2.783 36 D HA 0.448 5.088 4.640 -0.000 0.000 0.253 36 D C 0.425 176.717 176.300 -0.013 0.000 1.206 36 D CA 0.582 54.569 54.000 -0.022 0.000 0.740 36 D CB 0.220 41.004 40.800 -0.026 0.000 1.313 36 D HN 0.650 nan 8.370 nan 0.000 0.427 37 D N -1.423 118.970 120.400 -0.012 0.000 2.224 37 D HA 0.253 4.893 4.640 -0.000 0.000 0.205 37 D C 1.989 178.284 176.300 -0.008 0.000 0.965 37 D CA 2.831 56.826 54.000 -0.008 0.000 0.852 37 D CB -0.585 40.210 40.800 -0.008 0.000 0.947 37 D HN 0.990 nan 8.370 nan 0.000 0.494 38 E N -0.133 120.061 120.200 -0.010 0.000 2.046 38 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 38 E C 2.051 178.647 176.600 -0.008 0.000 0.982 38 E CA 1.409 57.803 56.400 -0.010 0.000 0.800 38 E CB -0.676 29.016 29.700 -0.012 0.000 0.756 38 E HN 0.721 nan 8.360 nan 0.000 0.449 39 M N -0.026 119.567 119.600 -0.010 0.000 2.175 39 M HA 0.141 4.621 4.480 -0.000 0.000 0.264 39 M C 2.512 178.812 176.300 -0.000 0.000 1.063 39 M CA 1.872 57.167 55.300 -0.007 0.000 1.119 39 M CB 0.075 32.666 32.600 -0.015 0.000 1.377 39 M HN 0.342 nan 8.290 nan 0.000 0.415 40 A N 0.305 123.124 122.820 -0.001 0.000 1.897 40 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 40 A C 2.347 179.931 177.584 0.001 0.000 1.181 40 A CA 1.442 53.481 52.037 0.003 0.000 0.620 40 A CB -1.207 17.795 19.000 0.003 0.000 0.821 40 A HN 0.643 nan 8.150 nan 0.000 0.443 41 A N 0.670 123.488 122.820 -0.003 0.000 1.972 41 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 41 A C 2.242 179.823 177.584 -0.006 0.000 1.169 41 A CA 1.789 53.823 52.037 -0.005 0.000 0.635 41 A CB -0.502 18.494 19.000 -0.006 0.000 0.810 41 A HN 0.703 nan 8.150 nan 0.000 0.446 42 R N -0.478 120.020 120.500 -0.003 0.000 2.119 42 R HA 0.137 4.476 4.340 -0.000 0.000 0.222 42 R C 1.677 177.976 176.300 -0.002 0.000 1.088 42 R CA 1.276 57.374 56.100 -0.003 0.000 0.984 42 R CB -0.544 29.756 30.300 0.000 0.000 0.884 42 R HN 0.393 nan 8.270 nan 0.000 0.447 43 I N 2.307 122.880 120.570 0.004 0.000 2.530 43 I HA -0.279 3.891 4.170 -0.000 0.000 0.257 43 I C 3.169 179.279 176.117 -0.013 0.000 1.179 43 I CA 1.803 63.108 61.300 0.008 0.000 1.440 43 I CB -0.470 37.545 38.000 0.024 0.000 1.087 43 I HN 0.495 nan 8.210 nan 0.000 0.440 44 Q N -0.095 119.696 119.800 -0.015 0.000 2.045 44 Q HA -0.375 3.965 4.340 -0.000 0.000 0.206 44 Q C 2.268 178.244 176.000 -0.040 0.000 0.991 44 Q CA 2.695 58.483 55.803 -0.025 0.000 0.851 44 Q CB -2.117 26.609 28.738 -0.019 0.000 0.911 44 Q HN 0.783 nan 8.270 nan 0.000 0.418 45 H N -1.577 117.472 119.070 -0.036 0.000 2.421 45 H HA 0.022 4.578 4.556 -0.000 0.000 0.298 45 H C 2.250 177.537 175.328 -0.069 0.000 1.087 45 H CA 3.148 59.168 56.048 -0.046 0.000 1.330 45 H CB -1.568 28.174 29.762 -0.034 0.000 1.388 45 H HN 1.152 nan 8.280 nan 0.000 0.526 46 H N 0.704 119.734 119.070 -0.067 0.000 2.270 46 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 46 H C 2.567 177.795 175.328 -0.166 0.000 1.077 46 H CA 1.620 57.605 56.048 -0.105 0.000 1.294 46 H CB -0.629 29.090 29.762 -0.072 0.000 1.371 46 H HN 0.681 nan 8.280 nan 0.000 0.491 47 K N 0.317 120.636 120.400 -0.134 0.000 2.026 47 K HA -0.108 4.211 4.320 -0.000 0.000 0.208 47 K C 1.949 178.466 176.600 -0.140 0.000 1.048 47 K CA 1.454 57.654 56.287 -0.145 0.000 0.929 47 K CB -0.227 32.220 32.500 -0.088 0.000 0.713 47 K HN 0.497 nan 8.250 nan 0.000 0.439 48 D N 0.307 120.645 120.400 -0.104 0.000 2.203 48 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 48 D C 1.798 178.026 176.300 -0.120 0.000 0.997 48 D CA 1.560 55.504 54.000 -0.093 0.000 0.863 48 D CB -0.402 40.358 40.800 -0.067 0.000 0.928 48 D HN 0.470 nan 8.370 nan 0.000 0.458 49 G N -0.693 108.016 108.800 -0.151 0.000 2.939 49 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.210 49 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.210 49 G C 0.682 175.414 174.900 -0.281 0.000 1.160 49 G CA -0.477 44.512 45.100 -0.185 0.000 0.770 49 G HN 0.111 nan 8.290 nan 0.000 0.543 50 R N 1.031 121.352 120.500 -0.298 0.000 2.590 50 R HA 0.319 4.659 4.340 -0.000 0.000 0.274 50 R C -2.149 173.931 176.300 -0.367 0.000 1.061 50 R CA -1.001 54.850 56.100 -0.415 0.000 1.081 50 R CB 0.503 30.593 30.300 -0.350 0.000 0.984 50 R HN 0.020 nan 8.270 nan 0.000 0.448 51 P HA 0.149 nan 4.420 nan 0.000 0.278 51 P C -0.674 176.527 177.300 -0.164 0.000 1.258 51 P CA -0.259 62.609 63.100 -0.387 0.000 0.811 51 P CB 1.087 32.412 31.700 -0.626 0.000 1.063 52 A N 0.747 123.567 122.820 -0.000 0.000 2.016 52 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 52 A C 1.303 178.980 177.584 0.156 0.000 1.162 52 A CA 1.378 53.464 52.037 0.082 0.000 0.662 52 A CB -1.475 17.588 19.000 0.105 0.000 0.812 52 A HN 0.815 nan 8.150 nan 0.000 0.450 53 H N -5.302 113.873 119.070 0.175 0.000 2.568 53 H HA 0.385 4.943 4.556 0.003 0.000 0.302 53 H C -0.955 174.588 175.328 0.358 0.000 1.065 53 H CA -0.701 55.477 56.048 0.216 0.000 1.140 53 H CB -0.303 29.566 29.762 0.179 0.000 1.474 53 H HN 0.398 nan 8.280 nan 0.000 0.545 54 W N 1.323 122.443 121.300 -0.302 0.000 2.538 54 W HA 0.633 5.291 4.660 -0.002 0.000 0.322 54 W C -0.085 176.389 176.519 -0.074 0.000 1.028 54 W CA -0.992 56.230 57.345 -0.205 0.000 1.228 54 W CB 0.950 30.262 29.460 -0.246 0.000 1.356 54 W HN 0.302 nan 8.180 nan 0.000 0.452 55 R N 0.987 121.560 120.500 0.122 0.000 2.428 55 R HA 0.869 5.209 4.340 -0.000 0.000 0.294 55 R C -0.242 176.143 176.300 0.143 0.000 1.000 55 R CA -0.424 55.738 56.100 0.104 0.000 0.960 55 R CB 0.734 31.070 30.300 0.060 0.000 1.076 55 R HN 0.436 nan 8.270 nan 0.000 0.475 56 T N 0.487 115.127 114.554 0.143 0.000 2.918 56 T HA 0.806 5.156 4.350 -0.000 0.000 0.286 56 T C -0.681 174.102 174.700 0.139 0.000 1.026 56 T CA 0.054 62.270 62.100 0.193 0.000 1.031 56 T CB 1.793 70.769 68.868 0.180 0.000 1.046 56 T HN 1.170 nan 8.240 nan 0.000 0.479 57 A N 1.850 124.764 122.820 0.157 0.000 2.480 57 A HA 0.510 4.830 4.320 -0.000 0.000 0.289 57 A C -0.473 177.188 177.584 0.128 0.000 1.044 57 A CA -0.713 51.389 52.037 0.109 0.000 0.761 57 A CB 0.917 19.957 19.000 0.068 0.000 1.289 57 A HN 0.810 nan 8.150 nan 0.000 0.401 58 E N 1.235 121.508 120.200 0.121 0.000 1.972 58 E HA 0.305 4.654 4.350 -0.000 0.000 0.292 58 E C -0.470 176.196 176.600 0.111 0.000 1.193 58 E CA 0.038 56.517 56.400 0.131 0.000 1.228 58 E CB 0.400 30.172 29.700 0.120 0.000 1.167 58 E HN 0.575 nan 8.360 nan 0.000 0.479 59 C N 1.758 121.127 119.300 0.116 0.000 3.080 59 C HA 0.630 5.090 4.460 -0.000 0.000 0.307 59 C C -0.683 174.413 174.990 0.177 0.000 1.311 59 C CA -0.572 58.490 59.018 0.073 0.000 1.533 59 C CB 0.994 28.738 27.740 0.007 0.000 1.970 59 C HN 0.947 nan 8.230 nan 0.000 0.467 60 W N 2.490 123.775 121.300 -0.024 0.000 1.003 60 W HA 0.398 5.057 4.660 -0.001 0.000 0.169 60 W C -0.285 176.181 176.519 -0.089 0.000 0.697 60 W CA -0.276 57.047 57.345 -0.038 0.000 0.737 60 W CB -0.495 28.957 29.460 -0.012 0.000 0.805 60 W HN 0.489 nan 8.180 nan 0.000 0.413 61 R N 1.084 121.304 120.500 -0.466 0.000 2.744 61 R HA 0.239 4.579 4.340 -0.000 0.000 0.279 61 R C -0.033 175.955 176.300 -0.521 0.000 0.977 61 R CA -0.833 54.867 56.100 -0.667 0.000 0.906 61 R CB 0.851 30.482 30.300 -1.116 0.000 1.197 61 R HN 0.344 nan 8.270 nan 0.000 0.463 62 H N 1.116 120.128 119.070 -0.097 0.000 2.690 62 H HA -0.164 4.392 4.556 -0.000 0.000 0.309 62 H C 1.016 176.314 175.328 -0.049 0.000 1.138 62 H CA 0.429 56.436 56.048 -0.068 0.000 1.142 62 H CB -1.607 28.106 29.762 -0.082 0.000 1.410 62 H HN 0.468 nan 8.280 nan 0.000 0.409 63 L N 0.774 122.013 121.223 0.027 0.000 2.447 63 L HA -0.180 4.160 4.340 -0.000 0.000 0.225 63 L C 2.392 179.278 176.870 0.026 0.000 1.148 63 L CA 1.437 56.290 54.840 0.021 0.000 0.808 63 L CB -0.354 41.712 42.059 0.012 0.000 0.928 63 L HN 0.586 nan 8.230 nan 0.000 0.448 64 D N -1.239 119.186 120.400 0.042 0.000 2.309 64 D HA -0.172 4.468 4.640 -0.000 0.000 0.212 64 D C 1.674 177.985 176.300 0.018 0.000 0.968 64 D CA 1.377 55.395 54.000 0.029 0.000 0.882 64 D CB -0.216 40.606 40.800 0.036 0.000 0.918 64 D HN 0.202 nan 8.370 nan 0.000 0.503 65 T N 0.177 114.748 114.554 0.028 0.000 3.014 65 T HA 0.148 4.498 4.350 -0.000 0.000 0.263 65 T C 1.991 176.695 174.700 0.006 0.000 1.078 65 T CA 0.286 62.393 62.100 0.012 0.000 1.135 65 T CB 0.226 69.107 68.868 0.022 0.000 0.895 65 T HN 0.145 nan 8.240 nan 0.000 0.480 66 L N -0.158 121.070 121.223 0.008 0.000 2.269 66 L HA 0.391 4.731 4.340 -0.000 0.000 0.200 66 L C 0.487 177.352 176.870 -0.008 0.000 1.069 66 L CA 0.365 55.204 54.840 -0.001 0.000 0.804 66 L CB -0.086 41.972 42.059 -0.002 0.000 0.987 66 L HN 0.093 nan 8.230 nan 0.000 0.468 67 I N 0.756 121.322 120.570 -0.006 0.000 2.293 67 I HA 0.047 4.217 4.170 -0.000 0.000 0.299 67 I C 0.247 176.360 176.117 -0.007 0.000 1.153 67 I CA 0.333 61.627 61.300 -0.011 0.000 1.302 67 I CB 0.341 38.335 38.000 -0.009 0.000 1.460 67 I HN 0.027 nan 8.210 nan 0.000 0.552 68 T N 3.709 118.257 114.554 -0.010 0.000 2.945 68 T HA 0.511 4.861 4.350 -0.000 0.000 0.286 68 T C 1.093 175.787 174.700 -0.009 0.000 1.025 68 T CA -0.277 61.817 62.100 -0.009 0.000 1.039 68 T CB 1.765 70.627 68.868 -0.009 0.000 1.068 68 T HN 0.607 nan 8.240 nan 0.000 0.497 69 A N 1.484 124.300 122.820 -0.007 0.000 2.119 69 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 69 A C 1.669 179.249 177.584 -0.006 0.000 1.152 69 A CA 1.140 53.174 52.037 -0.006 0.000 0.708 69 A CB -0.210 18.788 19.000 -0.005 0.000 0.805 69 A HN 0.896 nan 8.150 nan 0.000 0.460 70 D N -0.263 120.132 120.400 -0.007 0.000 2.339 70 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 70 D C 0.491 176.786 176.300 -0.008 0.000 1.050 70 D CA -0.189 53.807 54.000 -0.007 0.000 0.856 70 D CB -0.360 40.436 40.800 -0.006 0.000 0.922 70 D HN 0.378 nan 8.370 nan 0.000 0.518 71 L N 1.212 122.429 121.223 -0.010 0.000 2.514 71 L HA 0.131 4.471 4.340 -0.000 0.000 0.280 71 L C 0.907 177.770 176.870 -0.011 0.000 1.223 71 L CA -0.367 54.465 54.840 -0.013 0.000 0.864 71 L CB 0.378 42.425 42.059 -0.019 0.000 1.118 71 L HN 0.015 nan 8.230 nan 0.000 0.494 72 A N 5.330 128.143 122.820 -0.012 0.000 2.409 72 A HA 0.354 4.674 4.320 -0.000 0.000 0.262 72 A C -1.414 176.163 177.584 -0.011 0.000 1.113 72 A CA -1.266 50.765 52.037 -0.009 0.000 0.790 72 A CB 0.127 19.123 19.000 -0.007 0.000 1.046 72 A HN 0.617 nan 8.150 nan 0.000 0.496 73 P HA -0.028 nan 4.420 nan 0.000 0.228 73 P C 0.834 178.131 177.300 -0.006 0.000 1.151 73 P CA 1.798 64.895 63.100 -0.006 0.000 0.770 73 P CB -0.087 31.613 31.700 -0.001 0.000 0.786 74 D N -1.108 119.288 120.400 -0.007 0.000 2.354 74 D HA -0.004 4.635 4.640 -0.000 0.000 0.209 74 D C 0.589 176.881 176.300 -0.013 0.000 1.015 74 D CA 0.111 54.108 54.000 -0.005 0.000 0.867 74 D CB -0.244 40.556 40.800 -0.000 0.000 0.933 74 D HN 0.116 nan 8.370 nan 0.000 0.520 75 D N -0.547 119.839 120.400 -0.023 0.000 2.387 75 D HA 0.680 5.320 4.640 -0.000 0.000 0.251 75 D C 0.032 176.292 176.300 -0.066 0.000 1.141 75 D CA 0.055 54.029 54.000 -0.043 0.000 0.987 75 D CB 1.697 42.472 40.800 -0.043 0.000 1.116 75 D HN 0.426 nan 8.370 nan 0.000 0.491 76 A N 0.223 122.974 122.820 -0.115 0.000 2.566 76 A HA 0.783 5.103 4.320 -0.000 0.000 0.292 76 A C -1.161 176.313 177.584 -0.183 0.000 1.112 76 A CA -0.576 51.378 52.037 -0.138 0.000 0.707 76 A CB 1.235 20.138 19.000 -0.162 0.000 1.302 76 A HN 0.462 nan 8.150 nan 0.000 0.409 77 I N 0.646 121.122 120.570 -0.157 0.000 2.569 77 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 77 I C -1.170 174.852 176.117 -0.158 0.000 1.088 77 I CA -0.305 60.898 61.300 -0.161 0.000 1.047 77 I CB 2.043 39.981 38.000 -0.103 0.000 1.237 77 I HN 0.530 nan 8.210 nan 0.000 0.421 78 L N 7.144 128.251 121.223 -0.193 0.000 2.342 78 L HA 0.557 4.897 4.340 -0.000 0.000 0.276 78 L C -1.322 175.395 176.870 -0.254 0.000 0.997 78 L CA -0.680 54.058 54.840 -0.170 0.000 0.838 78 L CB 1.661 43.659 42.059 -0.102 0.000 1.224 78 L HN 0.530 nan 8.230 nan 0.000 0.416 79 L N 4.729 125.844 121.223 -0.179 0.000 2.296 79 L HA 0.479 4.819 4.340 -0.000 0.000 0.286 79 L C -0.748 176.010 176.870 -0.186 0.000 1.023 79 L CA -0.250 54.473 54.840 -0.196 0.000 0.812 79 L CB 1.570 43.576 42.059 -0.089 0.000 1.223 79 L HN 0.631 nan 8.230 nan 0.000 0.421 80 E N 4.881 124.919 120.200 -0.271 0.000 2.279 80 E HA 0.431 4.781 4.350 -0.000 0.000 0.252 80 E C -1.421 175.153 176.600 -0.043 0.000 0.894 80 E CA -0.583 55.733 56.400 -0.140 0.000 0.785 80 E CB 1.198 30.814 29.700 -0.140 0.000 1.237 80 E HN 0.765 nan 8.360 nan 0.000 0.418 81 C N 1.972 121.278 119.300 0.010 0.000 3.236 81 C HA 0.521 4.981 4.460 -0.000 0.000 0.312 81 C C 1.717 176.733 174.990 0.043 0.000 1.374 81 C CA -0.915 58.117 59.018 0.023 0.000 1.455 81 C CB 0.118 27.887 27.740 0.048 0.000 1.834 81 C HN 0.661 nan 8.230 nan 0.000 0.460 82 I N 1.689 122.288 120.570 0.049 0.000 2.118 82 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 82 I C 2.613 178.783 176.117 0.088 0.000 1.070 82 I CA 2.625 63.962 61.300 0.061 0.000 1.327 82 I CB -1.822 36.208 38.000 0.050 0.000 1.034 82 I HN 0.917 nan 8.210 nan 0.000 0.405 83 T N -0.062 114.559 114.554 0.113 0.000 2.685 83 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 83 T C 1.892 176.703 174.700 0.186 0.000 1.034 83 T CA 2.242 64.465 62.100 0.205 0.000 1.149 83 T CB -0.710 68.292 68.868 0.224 0.000 0.860 83 T HN 0.335 nan 8.240 nan 0.000 0.449 84 T N 1.381 115.982 114.554 0.078 0.000 2.812 84 T HA 0.103 4.453 4.350 -0.000 0.000 0.264 84 T C 1.925 176.575 174.700 -0.084 0.000 1.042 84 T CA 1.034 63.127 62.100 -0.012 0.000 1.140 84 T CB -0.324 68.532 68.868 -0.020 0.000 0.870 84 T HN 0.327 nan 8.240 nan 0.000 0.445 85 M N 0.716 120.305 119.600 -0.019 0.000 2.086 85 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 85 M C 2.141 178.445 176.300 0.006 0.000 1.067 85 M CA 1.581 56.880 55.300 -0.002 0.000 1.116 85 M CB -0.234 32.433 32.600 0.112 0.000 1.348 85 M HN 0.081 nan 8.290 nan 0.000 0.407 86 V N -0.094 119.874 119.914 0.090 0.000 2.343 86 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 86 V C 2.236 178.428 176.094 0.162 0.000 1.051 86 V CA 2.264 64.654 62.300 0.150 0.000 1.036 86 V CB -1.058 30.895 31.823 0.218 0.000 0.654 86 V HN 0.552 nan 8.190 nan 0.000 0.451 87 T N 0.091 114.732 114.554 0.144 0.000 2.867 87 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 87 T C 1.847 176.560 174.700 0.022 0.000 1.057 87 T CA 1.341 63.478 62.100 0.062 0.000 1.136 87 T CB -0.336 68.499 68.868 -0.055 0.000 0.874 87 T HN 0.418 nan 8.240 nan 0.000 0.466 88 N N 1.346 119.906 118.700 -0.232 0.000 2.084 88 N HA -0.002 4.738 4.740 -0.000 0.000 0.190 88 N C 1.835 177.112 175.510 -0.389 0.000 1.030 88 N CA 0.971 53.636 53.050 -0.641 0.000 0.849 88 N CB -0.636 36.801 38.487 -1.749 0.000 1.012 88 N HN 0.322 nan 8.380 nan 0.000 0.423 89 L N 0.773 121.907 121.223 -0.149 0.000 1.989 89 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 89 L C 2.390 179.265 176.870 0.008 0.000 1.071 89 L CA 0.950 55.853 54.840 0.105 0.000 0.749 89 L CB -0.693 41.458 42.059 0.154 0.000 0.890 89 L HN 0.154 nan 8.230 nan 0.000 0.431 90 L N -0.998 120.202 121.223 -0.037 0.000 1.978 90 L HA -0.287 4.053 4.340 -0.000 0.000 0.218 90 L C 2.612 179.282 176.870 -0.333 0.000 1.075 90 L CA 1.898 56.633 54.840 -0.175 0.000 0.767 90 L CB -0.609 41.394 42.059 -0.095 0.000 0.890 90 L HN 0.207 nan 8.230 nan 0.000 0.434 91 F N -0.654 119.289 119.950 -0.012 0.000 2.451 91 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 91 F C 2.416 178.174 175.800 -0.069 0.000 1.101 91 F CA 0.600 58.630 58.000 0.049 0.000 1.436 91 F CB -0.548 38.544 39.000 0.153 0.000 1.074 91 F HN 0.072 nan 8.300 nan 0.000 0.553 92 A N 0.430 123.317 122.820 0.110 0.000 1.835 92 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 92 A C 2.070 179.625 177.584 -0.047 0.000 1.199 92 A CA 1.392 53.496 52.037 0.111 0.000 0.615 92 A CB -1.037 18.094 19.000 0.219 0.000 0.838 92 A HN 0.189 nan 8.150 nan 0.000 0.444 93 L N 0.161 121.290 121.223 -0.156 0.000 1.997 93 L HA -0.201 4.138 4.340 -0.000 0.000 0.216 93 L C 2.805 179.375 176.870 -0.500 0.000 1.074 93 L CA 2.211 56.873 54.840 -0.296 0.000 0.763 93 L CB -1.580 40.266 42.059 -0.355 0.000 0.890 93 L HN 0.447 nan 8.230 nan 0.000 0.434 94 G N -1.945 106.306 108.800 -0.915 0.000 2.469 94 G HA2 0.064 4.024 3.960 -0.000 0.000 0.219 94 G HA3 0.064 4.024 3.960 -0.000 0.000 0.219 94 G C 1.083 175.786 174.900 -0.329 0.000 1.150 94 G CA 1.319 45.576 45.100 -1.406 0.000 0.763 94 G HN 0.836 nan 8.290 nan 0.000 0.561 95 G N -0.828 107.923 108.800 -0.082 0.000 2.575 95 G HA2 0.102 4.062 3.960 -0.000 0.000 0.267 95 G HA3 0.102 4.062 3.960 -0.000 0.000 0.267 95 G C 0.639 175.642 174.900 0.171 0.000 1.264 95 G CA 1.081 46.213 45.100 0.053 0.000 0.935 95 G HN 1.362 nan 8.290 nan 0.000 0.568 96 E N 0.376 120.651 120.200 0.125 0.000 2.379 96 E HA 0.384 4.734 4.350 -0.000 0.000 0.209 96 E C 0.575 177.267 176.600 0.154 0.000 1.284 96 E CA 1.011 57.489 56.400 0.131 0.000 1.333 96 E CB -0.818 28.931 29.700 0.081 0.000 1.307 96 E HN 0.728 nan 8.360 nan 0.000 0.441 97 N N 0.569 119.421 118.700 0.254 0.000 2.319 97 N HA 0.298 5.038 4.740 -0.000 0.000 0.305 97 N C -1.058 174.662 175.510 0.351 0.000 1.103 97 N CA -0.834 52.386 53.050 0.282 0.000 0.815 97 N CB 1.501 40.189 38.487 0.335 0.000 1.288 97 N HN 0.208 nan 8.380 nan 0.000 0.493 98 D N 0.910 121.371 120.400 0.101 0.000 2.414 98 D HA 0.086 4.726 4.640 -0.000 0.000 0.242 98 D C -1.532 174.371 176.300 -0.661 0.000 1.129 98 D CA -1.718 52.190 54.000 -0.153 0.000 0.885 98 D CB 1.090 41.813 40.800 -0.128 0.000 1.198 98 D HN 0.259 nan 8.370 nan 0.000 0.437 99 P HA -0.152 nan 4.420 nan 0.000 0.218 99 P C 1.018 177.841 177.300 -0.794 0.000 1.146 99 P CA 1.963 63.845 63.100 -2.030 0.000 0.813 99 P CB 0.081 31.045 31.700 -1.227 0.000 0.778 100 E N 1.258 121.210 120.200 -0.413 0.000 2.023 100 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 100 E C 1.755 178.327 176.600 -0.047 0.000 1.003 100 E CA 1.624 57.938 56.400 -0.143 0.000 0.809 100 E CB -1.868 27.776 29.700 -0.093 0.000 0.755 100 E HN 0.553 nan 8.360 nan 0.000 0.449 101 Q N -0.594 119.184 119.800 -0.037 0.000 2.408 101 Q HA -0.003 4.337 4.340 -0.000 0.000 0.214 101 Q C -0.584 175.541 176.000 0.208 0.000 0.957 101 Q CA -0.392 55.457 55.803 0.077 0.000 0.965 101 Q CB -0.358 28.429 28.738 0.081 0.000 0.991 101 Q HN 0.558 nan 8.270 nan 0.000 0.505 102 W N 1.474 122.664 121.300 -0.184 0.000 2.237 102 W HA 0.232 4.892 4.660 -0.000 0.000 0.335 102 W C 0.176 176.444 176.519 -0.417 0.000 1.230 102 W CA -1.175 55.919 57.345 -0.419 0.000 1.253 102 W CB 0.655 29.619 29.460 -0.828 0.000 1.129 102 W HN 0.098 nan 8.180 nan 0.000 0.590 103 D N 1.302 121.577 120.400 -0.207 0.000 2.622 103 D HA 0.091 4.731 4.640 -0.000 0.000 0.262 103 D C 0.791 177.011 176.300 -0.134 0.000 1.189 103 D CA -0.458 53.475 54.000 -0.112 0.000 0.985 103 D CB -0.419 40.348 40.800 -0.055 0.000 0.994 103 D HN 0.232 nan 8.370 nan 0.000 0.513 104 Y N 1.445 121.762 120.300 0.028 0.000 2.173 104 Y HA -0.315 4.234 4.550 -0.000 0.000 0.282 104 Y C 2.478 178.417 175.900 0.064 0.000 1.192 104 Y CA 1.591 59.724 58.100 0.055 0.000 1.176 104 Y CB -0.314 38.192 38.460 0.077 0.000 0.969 104 Y HN 0.458 nan 8.280 nan 0.000 0.519 105 A N 0.068 123.000 122.820 0.187 0.000 1.902 105 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 105 A C 2.444 180.061 177.584 0.055 0.000 1.181 105 A CA 1.888 53.995 52.037 0.116 0.000 0.623 105 A CB -1.261 17.794 19.000 0.092 0.000 0.818 105 A HN 0.440 nan 8.150 nan 0.000 0.443 106 A N -0.397 122.431 122.820 0.014 0.000 1.845 106 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 106 A C 2.245 179.805 177.584 -0.039 0.000 1.195 106 A CA 1.981 54.002 52.037 -0.026 0.000 0.616 106 A CB -0.679 18.285 19.000 -0.061 0.000 0.832 106 A HN 0.505 nan 8.150 nan 0.000 0.443 107 M N -0.770 118.783 119.600 -0.079 0.000 2.088 107 M HA -0.240 4.240 4.480 -0.000 0.000 0.256 107 M C 2.182 178.474 176.300 -0.013 0.000 1.071 107 M CA 2.191 57.435 55.300 -0.094 0.000 1.097 107 M CB -0.577 31.909 32.600 -0.190 0.000 1.315 107 M HN 0.561 nan 8.290 nan 0.000 0.406 108 E N 0.263 120.488 120.200 0.043 0.000 2.160 108 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 108 E C 2.127 178.743 176.600 0.027 0.000 0.991 108 E CA 1.303 57.735 56.400 0.053 0.000 0.810 108 E CB 0.031 29.779 29.700 0.081 0.000 0.742 108 E HN 0.446 nan 8.360 nan 0.000 0.466 109 R N -0.537 119.973 120.500 0.018 0.000 2.090 109 R HA -0.027 4.312 4.340 -0.000 0.000 0.228 109 R C 2.311 178.613 176.300 0.003 0.000 1.110 109 R CA 0.991 57.097 56.100 0.010 0.000 0.973 109 R CB -0.100 30.205 30.300 0.007 0.000 0.869 109 R HN 0.103 nan 8.270 nan 0.000 0.440 110 A N 0.722 123.538 122.820 -0.007 0.000 1.930 110 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 110 A C 2.031 179.618 177.584 0.005 0.000 1.175 110 A CA 1.025 53.057 52.037 -0.009 0.000 0.627 110 A CB -0.344 18.638 19.000 -0.029 0.000 0.815 110 A HN 0.196 nan 8.150 nan 0.000 0.443 111 I N -0.198 120.378 120.570 0.010 0.000 2.179 111 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 111 I C 2.060 178.192 176.117 0.024 0.000 1.088 111 I CA 1.791 63.106 61.300 0.025 0.000 1.357 111 I CB -0.357 37.662 38.000 0.032 0.000 1.051 111 I HN 0.236 nan 8.210 nan 0.000 0.409 112 D N 0.654 121.064 120.400 0.018 0.000 2.182 112 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 112 D C 1.707 178.017 176.300 0.016 0.000 0.986 112 D CA 1.178 55.187 54.000 0.015 0.000 0.847 112 D CB -0.114 40.692 40.800 0.011 0.000 0.942 112 D HN 0.288 nan 8.370 nan 0.000 0.467 113 D N 0.204 120.614 120.400 0.016 0.000 2.097 113 D HA -0.123 4.516 4.640 -0.000 0.000 0.195 113 D C 1.960 178.274 176.300 0.022 0.000 0.989 113 D CA 0.780 54.790 54.000 0.017 0.000 0.827 113 D CB -0.220 40.588 40.800 0.014 0.000 0.966 113 D HN 0.327 nan 8.370 nan 0.000 0.456 114 E N 0.187 120.403 120.200 0.027 0.000 2.106 114 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 114 E C 2.236 178.855 176.600 0.032 0.000 0.984 114 E CA 0.371 56.789 56.400 0.031 0.000 0.806 114 E CB 0.035 29.756 29.700 0.034 0.000 0.750 114 E HN 0.285 nan 8.360 nan 0.000 0.458 115 I N 1.317 121.905 120.570 0.030 0.000 2.179 115 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 115 I C 2.391 178.521 176.117 0.021 0.000 1.088 115 I CA 1.186 62.502 61.300 0.027 0.000 1.357 115 I CB -1.132 36.881 38.000 0.022 0.000 1.051 115 I HN 0.066 nan 8.210 nan 0.000 0.409 116 Q N 0.667 120.478 119.800 0.018 0.000 2.112 116 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 116 Q C 2.269 178.279 176.000 0.016 0.000 0.987 116 Q CA 1.642 57.454 55.803 0.015 0.000 0.858 116 Q CB -0.548 28.197 28.738 0.013 0.000 0.905 116 Q HN 0.521 nan 8.270 nan 0.000 0.420 117 I N -0.441 120.141 120.570 0.021 0.000 2.179 117 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 117 I C 2.037 178.167 176.117 0.022 0.000 1.088 117 I CA 0.671 61.985 61.300 0.023 0.000 1.357 117 I CB -0.394 37.626 38.000 0.033 0.000 1.051 117 I HN 0.218 nan 8.210 nan 0.000 0.409 118 L N 1.213 122.451 121.223 0.024 0.000 1.990 118 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 118 L C 2.370 179.250 176.870 0.016 0.000 1.072 118 L CA 1.934 56.787 54.840 0.021 0.000 0.755 118 L CB -0.632 41.442 42.059 0.025 0.000 0.889 118 L HN 0.147 nan 8.230 nan 0.000 0.432 119 I N -0.426 120.153 120.570 0.016 0.000 2.194 119 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 119 I C 2.598 178.722 176.117 0.011 0.000 1.093 119 I CA 1.331 62.638 61.300 0.013 0.000 1.355 119 I CB -0.746 37.261 38.000 0.012 0.000 1.046 119 I HN 0.414 nan 8.210 nan 0.000 0.413 120 A N 0.824 123.651 122.820 0.011 0.000 1.883 120 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 120 A C 2.574 180.162 177.584 0.007 0.000 1.186 120 A CA 2.124 54.166 52.037 0.008 0.000 0.624 120 A CB -0.951 18.054 19.000 0.009 0.000 0.822 120 A HN 0.450 nan 8.150 nan 0.000 0.444 121 A N -0.737 122.088 122.820 0.009 0.000 1.865 121 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 121 A C 2.335 179.921 177.584 0.003 0.000 1.191 121 A CA 1.845 53.886 52.037 0.006 0.000 0.623 121 A CB -1.481 17.524 19.000 0.009 0.000 0.826 121 A HN 0.668 nan 8.150 nan 0.000 0.444 122 C N -1.368 117.935 119.300 0.005 0.000 2.413 122 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 122 C C 2.869 177.861 174.990 0.005 0.000 1.265 122 C CA 1.346 60.366 59.018 0.004 0.000 1.752 122 C CB -1.434 26.311 27.740 0.007 0.000 1.998 122 C HN 0.707 nan 8.230 nan 0.000 0.489 123 Q N 0.358 120.162 119.800 0.006 0.000 2.119 123 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 123 Q C 2.237 178.239 176.000 0.003 0.000 0.972 123 Q CA 1.338 57.145 55.803 0.005 0.000 0.847 123 Q CB -0.073 28.668 28.738 0.006 0.000 0.903 123 Q HN 0.643 nan 8.270 nan 0.000 0.433 124 R N -1.529 118.972 120.500 0.002 0.000 2.310 124 R HA 0.203 4.542 4.340 -0.000 0.000 0.202 124 R C -0.135 176.164 176.300 -0.002 0.000 0.933 124 R CA -0.122 55.978 56.100 0.000 0.000 1.054 124 R CB 0.004 30.304 30.300 -0.000 0.000 0.985 124 R HN 0.072 nan 8.270 nan 0.000 0.489 125 C N 3.129 122.428 119.300 -0.002 0.000 2.281 125 C HA 0.336 4.796 4.460 -0.000 0.000 0.336 125 C C -1.200 173.786 174.990 -0.006 0.000 1.217 125 C CA -2.280 56.734 59.018 -0.006 0.000 1.730 125 C CB 0.706 28.441 27.740 -0.009 0.000 2.338 125 C HN 0.288 nan 8.230 nan 0.000 0.521 126 P HA 0.054 nan 4.420 nan 0.000 0.226 126 P C 0.428 177.723 177.300 -0.008 0.000 1.153 126 P CA 0.850 63.946 63.100 -0.005 0.000 0.777 126 P CB -0.021 31.676 31.700 -0.005 0.000 0.794 127 A N 0.364 123.176 122.820 -0.014 0.000 2.287 127 A HA 0.284 4.604 4.320 -0.000 0.000 0.273 127 A C 0.399 177.970 177.584 -0.020 0.000 1.091 127 A CA -0.603 51.422 52.037 -0.021 0.000 0.817 127 A CB 0.070 19.049 19.000 -0.034 0.000 1.069 127 A HN -0.010 nan 8.150 nan 0.000 0.492 128 K N 0.812 121.197 120.400 -0.025 0.000 2.368 128 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 128 K C -1.369 175.211 176.600 -0.034 0.000 1.035 128 K CA -0.006 56.270 56.287 -0.020 0.000 0.973 128 K CB 0.326 32.814 32.500 -0.020 0.000 0.957 128 K HN 0.344 nan 8.250 nan 0.000 0.474 129 V N 5.134 125.037 119.914 -0.018 0.000 2.525 129 V HA 0.277 4.397 4.120 -0.000 0.000 0.299 129 V C -0.751 175.337 176.094 -0.010 0.000 1.034 129 V CA -0.964 61.320 62.300 -0.027 0.000 0.863 129 V CB 1.811 33.623 31.823 -0.017 0.000 0.999 129 V HN 0.560 nan 8.190 nan 0.000 0.423 130 V N 6.430 126.330 119.914 -0.024 0.000 2.459 130 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 130 V C -0.385 175.707 176.094 -0.004 0.000 1.029 130 V CA -0.559 61.741 62.300 -0.001 0.000 0.874 130 V CB 1.713 33.528 31.823 -0.013 0.000 0.985 130 V HN 0.686 nan 8.190 nan 0.000 0.438 131 L N 4.520 125.758 121.223 0.026 0.000 2.365 131 L HA 0.728 5.068 4.340 -0.000 0.000 0.273 131 L C -0.724 176.173 176.870 0.046 0.000 1.000 131 L CA -0.908 53.944 54.840 0.020 0.000 0.819 131 L CB 2.138 44.209 42.059 0.021 0.000 1.284 131 L HN 0.300 nan 8.230 nan 0.000 0.418 132 V N 1.334 121.270 119.914 0.035 0.000 2.370 132 V HA 0.588 4.707 4.120 -0.000 0.000 0.283 132 V C 0.109 176.236 176.094 0.055 0.000 1.023 132 V CA -0.085 62.249 62.300 0.056 0.000 0.857 132 V CB 1.671 33.527 31.823 0.055 0.000 0.985 132 V HN 0.894 nan 8.190 nan 0.000 0.443 133 T N 4.160 118.753 114.554 0.065 0.000 2.864 133 T HA 0.578 4.928 4.350 -0.000 0.000 0.289 133 T C -0.865 173.875 174.700 0.065 0.000 1.082 133 T CA -0.629 61.508 62.100 0.061 0.000 1.009 133 T CB 1.771 70.669 68.868 0.050 0.000 1.234 133 T HN 0.670 nan 8.240 nan 0.000 0.526 134 N N 1.535 120.275 118.700 0.066 0.000 2.319 134 N HA 0.444 5.184 4.740 -0.000 0.000 0.305 134 N C -1.377 174.162 175.510 0.049 0.000 1.103 134 N CA -0.744 52.346 53.050 0.066 0.000 0.815 134 N CB 1.409 39.949 38.487 0.089 0.000 1.288 134 N HN 0.419 nan 8.380 nan 0.000 0.493 135 E N 1.106 121.332 120.200 0.043 0.000 2.130 135 E HA 0.167 4.517 4.350 -0.000 0.000 0.284 135 E C 0.050 176.673 176.600 0.037 0.000 1.018 135 E CA -0.174 56.243 56.400 0.028 0.000 0.817 135 E CB 1.158 30.872 29.700 0.024 0.000 1.078 135 E HN 0.496 nan 8.360 nan 0.000 0.396 136 V N 0.426 120.357 119.914 0.029 0.000 3.199 136 V HA 0.505 4.625 4.120 -0.000 0.000 0.331 136 V C 0.708 176.819 176.094 0.028 0.000 1.446 136 V CA 0.241 62.573 62.300 0.053 0.000 1.120 136 V CB 0.702 32.595 31.823 0.117 0.000 1.051 136 V HN 0.514 nan 8.190 nan 0.000 0.495 137 G N 0.218 109.019 108.800 0.003 0.000 4.100 137 G HA2 0.338 4.298 3.960 -0.000 0.000 0.294 137 G HA3 0.338 4.298 3.960 -0.000 0.000 0.294 137 G C 0.365 175.261 174.900 -0.007 0.000 1.040 137 G CA -0.062 45.032 45.100 -0.010 0.000 0.829 137 G HN 0.280 nan 8.290 nan 0.000 0.505 138 M N 1.466 121.067 119.600 0.002 0.000 2.453 138 M HA 0.371 4.851 4.480 -0.000 0.000 0.239 138 M C 1.126 177.428 176.300 0.003 0.000 1.151 138 M CA -0.306 54.995 55.300 0.001 0.000 0.989 138 M CB 0.402 33.006 32.600 0.006 0.000 1.548 138 M HN 0.166 nan 8.290 nan 0.000 0.479 139 G N -0.837 107.966 108.800 0.005 0.000 3.075 139 G HA2 0.581 4.541 3.960 -0.000 0.000 0.253 139 G HA3 0.581 4.541 3.960 -0.000 0.000 0.253 139 G C -0.985 173.915 174.900 0.000 0.000 1.353 139 G CA -0.736 44.368 45.100 0.005 0.000 1.051 139 G HN 0.080 nan 8.290 nan 0.000 0.553 140 I N 0.122 120.693 120.570 0.001 0.000 2.575 140 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 140 I C 0.689 176.802 176.117 -0.005 0.000 1.085 140 I CA 0.137 61.434 61.300 -0.003 0.000 1.403 140 I CB 1.633 39.632 38.000 -0.002 0.000 1.409 140 I HN 0.108 nan 8.210 nan 0.000 0.557 141 V N 9.127 129.033 119.914 -0.012 0.000 2.584 141 V HA 0.004 4.123 4.120 -0.000 0.000 0.303 141 V C -1.890 174.197 176.094 -0.012 0.000 1.035 141 V CA -0.845 61.444 62.300 -0.019 0.000 1.172 141 V CB -0.521 31.285 31.823 -0.028 0.000 0.896 141 V HN 0.653 nan 8.190 nan 0.000 0.486 142 P HA 0.373 nan 4.420 nan 0.000 0.276 142 P C 0.687 177.984 177.300 -0.005 0.000 1.243 142 P CA 0.157 63.258 63.100 0.001 0.000 0.768 142 P CB 0.885 32.595 31.700 0.017 0.000 0.856 143 E N 3.241 123.440 120.200 -0.001 0.000 2.031 143 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 143 E C 0.935 177.535 176.600 -0.000 0.000 0.994 143 E CA 1.131 57.530 56.400 -0.003 0.000 0.800 143 E CB -1.060 28.639 29.700 -0.002 0.000 0.752 143 E HN 0.700 nan 8.360 nan 0.000 0.447 144 N N 0.204 118.906 118.700 0.003 0.000 2.411 144 N HA -0.058 4.682 4.740 -0.000 0.000 0.265 144 N C 1.225 176.741 175.510 0.010 0.000 1.266 144 N CA 0.103 53.154 53.050 0.002 0.000 0.889 144 N CB 0.481 38.969 38.487 0.002 0.000 1.069 144 N HN 0.361 nan 8.380 nan 0.000 0.476 145 R N 3.768 124.270 120.500 0.004 0.000 2.136 145 R HA -0.218 4.121 4.340 -0.000 0.000 0.242 145 R C 2.121 178.432 176.300 0.017 0.000 1.131 145 R CA 1.765 57.876 56.100 0.017 0.000 0.937 145 R CB -0.327 29.966 30.300 -0.012 0.000 0.863 145 R HN 0.782 nan 8.270 nan 0.000 0.435 146 L N 0.074 121.282 121.223 -0.025 0.000 1.943 146 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 146 L C 2.454 179.380 176.870 0.094 0.000 1.074 146 L CA 1.972 56.816 54.840 0.007 0.000 0.759 146 L CB -0.708 41.356 42.059 0.010 0.000 0.888 146 L HN 0.412 nan 8.230 nan 0.000 0.433 147 A N 0.129 123.005 122.820 0.093 0.000 1.923 147 A HA -0.399 3.921 4.320 -0.000 0.000 0.222 147 A C 2.382 180.054 177.584 0.147 0.000 1.258 147 A CA 2.769 54.891 52.037 0.142 0.000 0.670 147 A CB -1.076 17.970 19.000 0.076 0.000 0.834 147 A HN 0.666 nan 8.150 nan 0.000 0.470 148 R N -1.535 119.001 120.500 0.061 0.000 2.083 148 R HA -0.237 4.103 4.340 -0.000 0.000 0.237 148 R C 2.062 178.303 176.300 -0.098 0.000 1.137 148 R CA 2.257 58.342 56.100 -0.025 0.000 0.951 148 R CB -0.470 29.790 30.300 -0.067 0.000 0.851 148 R HN 0.706 nan 8.270 nan 0.000 0.434 149 H N -1.123 117.843 119.070 -0.173 0.000 2.395 149 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 149 H C 1.506 176.815 175.328 -0.032 0.000 1.070 149 H CA 1.752 57.667 56.048 -0.221 0.000 1.356 149 H CB -0.278 29.059 29.762 -0.708 0.000 1.401 149 H HN 0.291 nan 8.280 nan 0.000 0.524 150 F N 1.708 121.699 119.950 0.069 0.000 2.171 150 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 150 F C 2.565 178.384 175.800 0.032 0.000 1.090 150 F CA 1.378 59.421 58.000 0.072 0.000 1.293 150 F CB -0.072 38.967 39.000 0.064 0.000 1.013 150 F HN -0.058 nan 8.300 nan 0.000 0.486 151 R N 0.398 120.814 120.500 -0.139 0.000 2.081 151 R HA -0.175 4.164 4.340 -0.000 0.000 0.235 151 R C 1.783 177.940 176.300 -0.239 0.000 1.131 151 R CA 2.234 58.209 56.100 -0.208 0.000 0.960 151 R CB -0.616 29.668 30.300 -0.027 0.000 0.856 151 R HN 0.246 nan 8.270 nan 0.000 0.436 152 D N 0.445 120.738 120.400 -0.178 0.000 2.084 152 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 152 D C 1.949 178.155 176.300 -0.157 0.000 0.985 152 D CA 1.501 55.411 54.000 -0.150 0.000 0.826 152 D CB -0.221 40.495 40.800 -0.139 0.000 0.978 152 D HN 0.255 nan 8.370 nan 0.000 0.456 153 I N 1.337 121.812 120.570 -0.158 0.000 2.118 153 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 153 I C 2.462 178.441 176.117 -0.230 0.000 1.070 153 I CA 1.476 62.691 61.300 -0.143 0.000 1.327 153 I CB -0.314 37.654 38.000 -0.054 0.000 1.034 153 I HN -0.062 nan 8.210 nan 0.000 0.405 154 A N 0.739 123.278 122.820 -0.467 0.000 1.892 154 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 154 A C 2.470 179.929 177.584 -0.209 0.000 1.188 154 A CA 2.272 54.056 52.037 -0.421 0.000 0.631 154 A CB -1.715 16.877 19.000 -0.681 0.000 0.822 154 A HN 0.501 nan 8.150 nan 0.000 0.447 155 G N -0.803 107.883 108.800 -0.190 0.000 2.440 155 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 155 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 155 G C 1.768 176.621 174.900 -0.078 0.000 1.154 155 G CA 1.035 46.069 45.100 -0.110 0.000 0.767 155 G HN 0.606 nan 8.290 nan 0.000 0.552 156 R N -0.360 120.092 120.500 -0.080 0.000 2.075 156 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 156 R C 2.676 178.952 176.300 -0.039 0.000 1.126 156 R CA 1.044 57.114 56.100 -0.051 0.000 0.963 156 R CB -0.576 29.699 30.300 -0.042 0.000 0.858 156 R HN 0.293 nan 8.270 nan 0.000 0.435 157 V N 2.021 121.907 119.914 -0.047 0.000 2.343 157 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 157 V C 1.759 177.842 176.094 -0.018 0.000 1.051 157 V CA 1.766 64.050 62.300 -0.027 0.000 1.036 157 V CB -0.556 31.250 31.823 -0.029 0.000 0.654 157 V HN 0.336 nan 8.190 nan 0.000 0.451 158 N N 0.146 118.829 118.700 -0.029 0.000 2.069 158 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 158 N C 1.917 177.421 175.510 -0.009 0.000 1.031 158 N CA 1.591 54.632 53.050 -0.015 0.000 0.852 158 N CB -0.416 38.058 38.487 -0.021 0.000 1.018 158 N HN 0.604 nan 8.380 nan 0.000 0.423 159 Q N 0.453 120.242 119.800 -0.018 0.000 2.061 159 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 159 Q C 2.159 178.155 176.000 -0.008 0.000 0.984 159 Q CA 1.098 56.893 55.803 -0.014 0.000 0.846 159 Q CB -0.152 28.575 28.738 -0.019 0.000 0.902 159 Q HN 0.360 nan 8.270 nan 0.000 0.421 160 R N 0.499 120.994 120.500 -0.007 0.000 2.080 160 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 160 R C 2.443 178.746 176.300 0.004 0.000 1.137 160 R CA 1.251 57.350 56.100 -0.002 0.000 0.943 160 R CB -0.578 29.721 30.300 -0.001 0.000 0.846 160 R HN 0.289 nan 8.270 nan 0.000 0.431 161 L N 0.159 121.386 121.223 0.007 0.000 2.012 161 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 161 L C 2.773 179.653 176.870 0.017 0.000 1.073 161 L CA 1.426 56.275 54.840 0.015 0.000 0.748 161 L CB -0.719 41.352 42.059 0.020 0.000 0.891 161 L HN 0.261 nan 8.230 nan 0.000 0.431 162 A N 0.038 122.866 122.820 0.014 0.000 1.883 162 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 162 A C 2.549 180.136 177.584 0.005 0.000 1.186 162 A CA 1.919 53.963 52.037 0.012 0.000 0.624 162 A CB -0.784 18.218 19.000 0.004 0.000 0.822 162 A HN 0.428 nan 8.150 nan 0.000 0.444 163 A N -0.103 122.717 122.820 0.001 0.000 1.865 163 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 163 A C 2.557 180.142 177.584 0.001 0.000 1.191 163 A CA 2.549 54.585 52.037 -0.002 0.000 0.623 163 A CB -1.195 17.803 19.000 -0.003 0.000 0.826 163 A HN 1.168 nan 8.150 nan 0.000 0.444 164 A N -0.093 122.731 122.820 0.006 0.000 1.902 164 A HA 0.355 4.675 4.320 -0.000 0.000 0.217 164 A C 1.680 179.271 177.584 0.012 0.000 1.181 164 A CA 1.198 53.240 52.037 0.008 0.000 0.623 164 A CB -1.303 17.703 19.000 0.011 0.000 0.818 164 A HN 1.399 nan 8.150 nan 0.000 0.443 165 A N 0.153 122.984 122.820 0.018 0.000 2.586 165 A HA 0.135 4.455 4.320 -0.000 0.000 0.231 165 A C 0.689 178.285 177.584 0.020 0.000 1.055 165 A CA 0.545 52.599 52.037 0.027 0.000 0.756 165 A CB 0.087 19.112 19.000 0.041 0.000 0.988 165 A HN 0.491 nan 8.150 nan 0.000 0.509 166 D N 0.198 120.616 120.400 0.029 0.000 2.305 166 D HA 0.049 4.689 4.640 -0.000 0.000 0.206 166 D C 0.218 176.531 176.300 0.023 0.000 0.974 166 D CA 1.069 55.083 54.000 0.023 0.000 0.871 166 D CB 0.488 41.307 40.800 0.031 0.000 0.947 166 D HN 0.731 nan 8.370 nan 0.000 0.516 167 E N 0.078 120.305 120.200 0.045 0.000 2.335 167 E HA 0.311 4.661 4.350 -0.000 0.000 0.280 167 E C -1.630 175.012 176.600 0.070 0.000 0.918 167 E CA -0.464 55.959 56.400 0.038 0.000 0.765 167 E CB 2.894 32.671 29.700 0.129 0.000 1.218 167 E HN -0.270 nan 8.360 nan 0.000 0.425 168 V N 2.273 122.159 119.914 -0.047 0.000 2.735 168 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 168 V C -1.193 174.785 176.094 -0.192 0.000 1.061 168 V CA -0.792 61.505 62.300 -0.005 0.000 0.913 168 V CB 1.445 33.258 31.823 -0.018 0.000 1.005 168 V HN 0.623 nan 8.190 nan 0.000 0.428 169 W N 3.676 124.994 121.300 0.029 0.000 2.957 169 W HA 0.728 5.388 4.660 0.000 0.000 0.336 169 W C -0.959 175.537 176.519 -0.039 0.000 1.087 169 W CA -0.497 56.846 57.345 -0.003 0.000 1.235 169 W CB 2.006 31.473 29.460 0.011 0.000 1.399 169 W HN 0.497 nan 8.180 nan 0.000 0.480 170 L N 4.142 125.462 121.223 0.162 0.000 2.296 170 L HA 0.827 5.167 4.340 -0.000 0.000 0.286 170 L C -1.179 175.726 176.870 0.059 0.000 1.023 170 L CA -0.633 54.258 54.840 0.084 0.000 0.812 170 L CB 1.222 43.302 42.059 0.035 0.000 1.223 170 L HN 0.200 nan 8.230 nan 0.000 0.421 171 V N 6.012 125.938 119.914 0.019 0.000 2.409 171 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 171 V C -0.512 175.582 176.094 0.000 0.000 1.020 171 V CA -0.573 61.709 62.300 -0.030 0.000 0.848 171 V CB 1.711 33.492 31.823 -0.069 0.000 0.990 171 V HN 0.568 nan 8.190 nan 0.000 0.430 172 V N 3.341 123.257 119.914 0.003 0.000 2.487 172 V HA 0.408 4.527 4.120 -0.000 0.000 0.298 172 V C 0.599 176.699 176.094 0.012 0.000 1.028 172 V CA -0.417 61.890 62.300 0.011 0.000 0.860 172 V CB 1.661 33.492 31.823 0.013 0.000 0.991 172 V HN 1.017 nan 8.190 nan 0.000 0.427 173 S N 3.921 119.630 115.700 0.014 0.000 3.614 173 S HA -0.215 4.255 4.470 -0.000 0.000 0.360 173 S C 1.431 176.040 174.600 0.015 0.000 1.023 173 S CA 1.483 59.692 58.200 0.015 0.000 1.114 173 S CB -1.245 61.963 63.200 0.014 0.000 0.907 173 S HN 2.235 nan 8.310 nan 0.000 0.470 174 G N -0.332 108.477 108.800 0.015 0.000 2.184 174 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 174 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 174 G C 0.035 174.943 174.900 0.013 0.000 0.975 174 G CA 0.352 45.463 45.100 0.018 0.000 0.642 174 G HN 0.734 nan 8.290 nan 0.000 0.536 175 I N 1.991 122.565 120.570 0.006 0.000 2.307 175 I HA 0.435 4.604 4.170 -0.000 0.000 0.289 175 I C 1.212 177.321 176.117 -0.014 0.000 1.021 175 I CA -0.326 60.981 61.300 0.011 0.000 1.224 175 I CB 1.258 39.273 38.000 0.026 0.000 1.376 175 I HN 0.118 nan 8.210 nan 0.000 0.470 176 G N 6.126 114.892 108.800 -0.056 0.000 2.378 176 G HA2 0.397 4.357 3.960 -0.000 0.000 0.255 176 G HA3 0.397 4.357 3.960 -0.000 0.000 0.255 176 G C -0.336 174.689 174.900 0.210 0.000 1.270 176 G CA -0.120 44.901 45.100 -0.132 0.000 0.876 176 G HN 0.412 nan 8.290 nan 0.000 0.521 177 V N 3.072 123.132 119.914 0.243 0.000 2.409 177 V HA 0.323 4.443 4.120 -0.000 0.000 0.290 177 V C 0.231 176.295 176.094 -0.051 0.000 1.017 177 V CA -1.202 61.165 62.300 0.113 0.000 0.841 177 V CB 1.478 33.319 31.823 0.030 0.000 1.003 177 V HN 0.774 nan 8.190 nan 0.000 0.426 178 K N 4.238 124.412 120.400 -0.377 0.000 2.310 178 K HA 0.351 4.671 4.320 -0.000 0.000 0.290 178 K C 0.841 177.187 176.600 -0.424 0.000 1.077 178 K CA -0.240 55.539 56.287 -0.847 0.000 0.922 178 K CB 0.694 32.487 32.500 -1.178 0.000 1.057 178 K HN 0.850 nan 8.250 nan 0.000 0.479 179 I N 1.067 121.433 120.570 -0.341 0.000 3.783 179 I HA 0.203 4.373 4.170 -0.000 0.000 0.310 179 I C 0.527 176.532 176.117 -0.187 0.000 1.274 179 I CA -0.076 61.105 61.300 -0.197 0.000 1.294 179 I CB 0.178 38.109 38.000 -0.114 0.000 1.051 179 I HN 0.314 nan 8.210 nan 0.000 0.435 180 K N 0.000 120.252 120.400 -0.247 0.000 2.780 180 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 180 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 180 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543