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 1eje_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSQAAHMMSM DFEDFPVESA HRILTPRPTV MVTTVDEEGN INAAPFSFTM DATA SEQUENCE PVSIDPPVVA FASAPDHHTA RNIESTHEFV INITPADIIE RMWVTARDIP DATA SEQUENCE AGENELEAAG LAWTSSRRVK PPRIVEAPGH LECELLRMFE VGDHNLITGS DATA SEQUENCE VVSASVRSGA VKEGLLDVES VKPVLHVGGN KFVVGDHVRH VE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.796 174.900 -0.173 0.000 0.946 1 G CA 0.000 44.938 45.100 -0.271 0.000 0.502 2 S N -0.570 115.039 115.700 -0.152 0.000 2.585 2 S HA 0.221 4.690 4.470 -0.001 0.000 0.273 2 S C 1.214 175.833 174.600 0.031 0.000 1.339 2 S CA 0.277 58.463 58.200 -0.023 0.000 1.028 2 S CB 1.572 64.756 63.200 -0.026 0.000 0.906 2 S HN 0.706 nan 8.310 nan 0.000 0.528 3 Q N 1.543 121.415 119.800 0.121 0.000 2.152 3 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 3 Q C 2.511 178.558 176.000 0.080 0.000 0.985 3 Q CA 1.799 57.691 55.803 0.149 0.000 0.863 3 Q CB -0.669 28.117 28.738 0.079 0.000 0.904 3 Q HN 0.966 nan 8.270 nan 0.000 0.422 4 A N 1.015 123.849 122.820 0.024 0.000 1.877 4 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 4 A C 2.308 179.872 177.584 -0.034 0.000 1.186 4 A CA 1.656 53.691 52.037 -0.003 0.000 0.620 4 A CB -0.782 18.215 19.000 -0.005 0.000 0.822 4 A HN 0.421 nan 8.150 nan 0.000 0.443 5 A N -1.267 121.510 122.820 -0.072 0.000 1.933 5 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 5 A C 2.055 179.550 177.584 -0.148 0.000 1.175 5 A CA 1.636 53.596 52.037 -0.129 0.000 0.628 5 A CB -0.894 17.991 19.000 -0.191 0.000 0.814 5 A HN 0.654 nan 8.150 nan 0.000 0.444 6 H N -0.052 118.998 119.070 -0.033 0.000 2.353 6 H HA -0.111 4.444 4.556 -0.001 0.000 0.300 6 H C 2.149 177.442 175.328 -0.059 0.000 1.090 6 H CA 1.953 57.979 56.048 -0.037 0.000 1.327 6 H CB -0.370 29.377 29.762 -0.025 0.000 1.383 6 H HN 0.778 nan 8.280 nan 0.000 0.508 7 M N -1.712 117.921 119.600 0.056 0.000 2.595 7 M HA 0.073 4.552 4.480 -0.001 0.000 0.248 7 M C 0.968 177.217 176.300 -0.086 0.000 1.119 7 M CA 1.119 56.413 55.300 -0.010 0.000 1.079 7 M CB 0.386 32.980 32.600 -0.010 0.000 1.472 7 M HN -0.076 nan 8.290 nan 0.000 0.501 8 M N 0.635 120.146 119.600 -0.149 0.000 2.333 8 M HA 0.184 4.664 4.480 -0.001 0.000 0.257 8 M C 1.872 177.936 176.300 -0.394 0.000 1.078 8 M CA 0.569 55.676 55.300 -0.322 0.000 1.005 8 M CB -0.293 32.056 32.600 -0.419 0.000 1.444 8 M HN 0.569 nan 8.290 nan 0.000 0.496 9 S N 0.199 115.782 115.700 -0.195 0.000 2.461 9 S HA -0.132 4.337 4.470 -0.001 0.000 0.246 9 S C 1.560 176.097 174.600 -0.106 0.000 1.007 9 S CA 1.195 59.325 58.200 -0.116 0.000 0.976 9 S CB -0.390 62.802 63.200 -0.014 0.000 0.763 9 S HN 0.581 nan 8.310 nan 0.000 0.508 10 M N 0.141 119.656 119.600 -0.142 0.000 2.300 10 M HA 0.256 4.736 4.480 -0.001 0.000 0.313 10 M C 1.013 177.245 176.300 -0.113 0.000 0.988 10 M CA 0.050 55.299 55.300 -0.085 0.000 1.012 10 M CB 0.519 33.090 32.600 -0.048 0.000 1.586 10 M HN 0.149 nan 8.290 nan 0.000 0.562 11 D N 0.625 120.867 120.400 -0.264 0.000 2.349 11 D HA 0.072 4.711 4.640 -0.001 0.000 0.224 11 D C -0.330 175.913 176.300 -0.095 0.000 1.029 11 D CA 0.464 54.319 54.000 -0.241 0.000 0.879 11 D CB 0.373 40.963 40.800 -0.351 0.000 0.906 11 D HN 0.224 nan 8.370 nan 0.000 0.528 12 F N 0.794 120.747 119.950 0.005 0.000 2.458 12 F HA 0.381 4.907 4.527 -0.001 0.000 0.330 12 F C 0.605 176.416 175.800 0.019 0.000 1.082 12 F CA -1.045 56.959 58.000 0.006 0.000 0.995 12 F CB 1.517 40.518 39.000 0.001 0.000 1.170 12 F HN -0.326 nan 8.300 nan 0.000 0.478 13 E N 0.650 120.996 120.200 0.244 0.000 2.288 13 E HA 0.174 4.524 4.350 -0.001 0.000 0.268 13 E C -1.566 175.118 176.600 0.140 0.000 0.885 13 E CA -1.070 55.424 56.400 0.158 0.000 0.767 13 E CB 2.207 31.992 29.700 0.142 0.000 1.220 13 E HN 0.439 nan 8.360 nan 0.000 0.427 14 D N 0.961 121.432 120.400 0.118 0.000 2.399 14 D HA 0.158 4.798 4.640 -0.001 0.000 0.241 14 D C -1.509 174.897 176.300 0.177 0.000 1.133 14 D CA 0.301 54.367 54.000 0.109 0.000 0.890 14 D CB 0.438 41.276 40.800 0.064 0.000 1.201 14 D HN 0.169 nan 8.370 nan 0.000 0.432 15 F N 2.269 122.209 119.950 -0.018 0.000 2.569 15 F HA 0.442 4.969 4.527 -0.001 0.000 0.312 15 F C -2.240 173.548 175.800 -0.020 0.000 1.109 15 F CA -2.240 55.746 58.000 -0.023 0.000 0.919 15 F CB 1.601 40.577 39.000 -0.040 0.000 1.211 15 F HN 0.242 nan 8.300 nan 0.000 0.446 16 P HA -0.000 nan 4.420 nan 0.000 0.261 16 P C 0.822 178.047 177.300 -0.126 0.000 1.183 16 P CA 0.096 63.004 63.100 -0.320 0.000 0.761 16 P CB 0.586 32.019 31.700 -0.446 0.000 0.785 17 V N 1.691 121.589 119.914 -0.026 0.000 2.626 17 V HA -0.170 3.950 4.120 -0.001 0.000 0.252 17 V C 1.463 177.587 176.094 0.050 0.000 1.067 17 V CA 1.523 63.845 62.300 0.036 0.000 1.081 17 V CB -1.097 30.739 31.823 0.022 0.000 0.686 17 V HN 0.543 nan 8.190 nan 0.000 0.468 18 E N 0.879 121.091 120.200 0.020 0.000 2.502 18 E HA 0.042 4.391 4.350 -0.001 0.000 0.194 18 E C 1.372 178.057 176.600 0.142 0.000 1.062 18 E CA 0.738 57.176 56.400 0.064 0.000 0.867 18 E CB 0.119 29.837 29.700 0.030 0.000 0.888 18 E HN 0.608 nan 8.360 nan 0.000 0.510 19 S N 0.122 115.881 115.700 0.098 0.000 2.663 19 S HA 0.395 4.865 4.470 -0.001 0.000 0.243 19 S C 1.394 176.113 174.600 0.199 0.000 1.009 19 S CA 0.142 58.407 58.200 0.109 0.000 0.988 19 S CB 0.764 63.907 63.200 -0.095 0.000 0.896 19 S HN 0.409 nan 8.310 nan 0.000 0.502 20 A N 2.630 125.583 122.820 0.222 0.000 1.908 20 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 20 A C 1.888 179.513 177.584 0.069 0.000 1.181 20 A CA 1.963 54.090 52.037 0.151 0.000 0.627 20 A CB -0.922 18.137 19.000 0.100 0.000 0.818 20 A HN 0.778 nan 8.150 nan 0.000 0.445 21 H N -0.647 118.427 119.070 0.006 0.000 2.518 21 H HA 0.002 4.557 4.556 -0.001 0.000 0.289 21 H C 1.626 176.963 175.328 0.016 0.000 1.051 21 H CA 1.342 57.361 56.048 -0.049 0.000 1.280 21 H CB -0.449 29.327 29.762 0.025 0.000 1.380 21 H HN 0.547 nan 8.280 nan 0.000 0.566 22 R N -0.016 120.217 120.500 -0.444 0.000 2.275 22 R HA 0.214 4.553 4.340 -0.001 0.000 0.199 22 R C 1.938 178.128 176.300 -0.184 0.000 0.989 22 R CA 0.507 56.421 56.100 -0.310 0.000 1.016 22 R CB 0.325 30.467 30.300 -0.264 0.000 0.918 22 R HN 0.340 nan 8.270 nan 0.000 0.473 23 I N -0.067 120.403 120.570 -0.166 0.000 3.081 23 I HA -0.063 4.107 4.170 -0.001 0.000 0.274 23 I C 0.473 176.507 176.117 -0.139 0.000 1.178 23 I CA 0.129 61.305 61.300 -0.207 0.000 1.460 23 I CB 0.390 38.239 38.000 -0.252 0.000 1.137 23 I HN 0.035 nan 8.210 nan 0.000 0.443 24 L N 2.671 123.833 121.223 -0.102 0.000 2.480 24 L HA 0.247 4.587 4.340 -0.001 0.000 0.243 24 L C 0.092 176.933 176.870 -0.049 0.000 1.315 24 L CA 0.438 55.231 54.840 -0.077 0.000 1.231 24 L CB -1.073 40.935 42.059 -0.085 0.000 1.444 24 L HN 0.136 nan 8.230 nan 0.000 0.409 25 T N -0.361 114.161 114.554 -0.053 0.000 2.816 25 T HA 0.717 5.067 4.350 -0.001 0.000 0.299 25 T C -2.716 171.968 174.700 -0.026 0.000 1.230 25 T CA -1.330 60.752 62.100 -0.028 0.000 1.007 25 T CB 1.277 70.110 68.868 -0.059 0.000 1.289 25 T HN 0.192 nan 8.240 nan 0.000 0.508 26 P HA 0.528 nan 4.420 nan 0.000 0.276 26 P C -1.074 176.270 177.300 0.073 0.000 1.252 26 P CA -0.715 62.404 63.100 0.032 0.000 0.802 26 P CB 0.866 32.593 31.700 0.045 0.000 1.035 27 R N 0.811 121.390 120.500 0.131 0.000 2.750 27 R HA 0.483 4.822 4.340 -0.001 0.000 0.281 27 R C -2.578 173.844 176.300 0.204 0.000 0.972 27 R CA -2.227 53.972 56.100 0.165 0.000 0.912 27 R CB 1.291 31.719 30.300 0.213 0.000 1.187 27 R HN 0.299 nan 8.270 nan 0.000 0.464 28 P HA -0.028 nan 4.420 nan 0.000 0.261 28 P C -0.769 176.651 177.300 0.200 0.000 1.183 28 P CA 0.453 63.651 63.100 0.163 0.000 0.761 28 P CB 0.538 32.316 31.700 0.129 0.000 0.785 29 T N 3.402 118.072 114.554 0.194 0.000 2.743 29 T HA 0.444 4.793 4.350 -0.001 0.000 0.292 29 T C 0.054 174.827 174.700 0.121 0.000 0.972 29 T CA -0.391 61.822 62.100 0.189 0.000 0.967 29 T CB 0.300 69.300 68.868 0.221 0.000 0.926 29 T HN 0.200 nan 8.240 nan 0.000 0.459 30 V N 1.640 121.626 119.914 0.120 0.000 2.864 30 V HA 0.721 4.840 4.120 -0.001 0.000 0.314 30 V C -0.535 175.607 176.094 0.079 0.000 1.073 30 V CA -1.403 60.947 62.300 0.083 0.000 0.956 30 V CB 2.003 33.867 31.823 0.068 0.000 1.023 30 V HN 0.812 nan 8.190 nan 0.000 0.435 31 M N 3.030 122.663 119.600 0.056 0.000 2.129 31 M HA 0.555 5.035 4.480 -0.001 0.000 0.348 31 M C -0.991 175.342 176.300 0.056 0.000 1.116 31 M CA -0.583 54.749 55.300 0.054 0.000 1.022 31 M CB 1.794 34.415 32.600 0.035 0.000 1.599 31 M HN 0.602 nan 8.290 nan 0.000 0.449 32 V N 2.932 122.889 119.914 0.073 0.000 2.394 32 V HA 0.449 4.568 4.120 -0.001 0.000 0.282 32 V C 0.297 176.417 176.094 0.043 0.000 1.031 32 V CA -0.617 61.662 62.300 -0.035 0.000 0.881 32 V CB 1.463 33.041 31.823 -0.409 0.000 0.982 32 V HN 0.904 nan 8.190 nan 0.000 0.451 33 T N 1.272 115.865 114.554 0.065 0.000 2.895 33 T HA 0.856 5.205 4.350 -0.001 0.000 0.283 33 T C -0.155 174.600 174.700 0.091 0.000 1.014 33 T CA -0.465 61.666 62.100 0.053 0.000 1.037 33 T CB 1.867 70.753 68.868 0.031 0.000 1.006 33 T HN 0.858 nan 8.240 nan 0.000 0.468 34 T N -1.569 113.020 114.554 0.058 0.000 2.762 34 T HA 0.756 5.106 4.350 -0.001 0.000 0.301 34 T C -0.605 174.102 174.700 0.011 0.000 1.299 34 T CA -0.587 61.560 62.100 0.079 0.000 1.005 34 T CB 1.184 70.122 68.868 0.117 0.000 1.377 34 T HN 1.442 nan 8.240 nan 0.000 0.504 35 V N -1.064 118.856 119.914 0.011 0.000 3.007 35 V HA 0.834 4.954 4.120 -0.001 0.000 0.311 35 V C -0.900 175.180 176.094 -0.023 0.000 1.120 35 V CA -1.159 61.124 62.300 -0.029 0.000 0.980 35 V CB 1.585 33.387 31.823 -0.035 0.000 1.033 35 V HN 1.211 nan 8.190 nan 0.000 0.429 36 D N 0.757 121.130 120.400 -0.045 0.000 2.511 36 D HA 0.277 4.916 4.640 -0.001 0.000 0.276 36 D C 0.716 176.989 176.300 -0.045 0.000 1.220 36 D CA -0.360 53.614 54.000 -0.044 0.000 1.077 36 D CB 0.609 41.372 40.800 -0.063 0.000 1.126 36 D HN 0.662 nan 8.370 nan 0.000 0.583 37 E N -1.086 119.086 120.200 -0.045 0.000 2.338 37 E HA -0.119 4.231 4.350 -0.001 0.000 0.197 37 E C 0.994 177.571 176.600 -0.038 0.000 1.007 37 E CA 0.755 57.128 56.400 -0.045 0.000 0.849 37 E CB 0.052 29.726 29.700 -0.043 0.000 0.774 37 E HN 0.384 nan 8.360 nan 0.000 0.506 38 E N -0.616 119.561 120.200 -0.039 0.000 2.435 38 E HA 0.039 4.389 4.350 -0.001 0.000 0.195 38 E C 1.128 177.709 176.600 -0.033 0.000 1.029 38 E CA 0.638 57.018 56.400 -0.034 0.000 0.865 38 E CB 0.480 30.157 29.700 -0.037 0.000 0.833 38 E HN 0.335 nan 8.360 nan 0.000 0.510 39 G N 0.683 109.459 108.800 -0.039 0.000 2.159 39 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.227 39 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.227 39 G C -0.214 174.653 174.900 -0.055 0.000 0.986 39 G CA -0.155 44.923 45.100 -0.036 0.000 0.651 39 G HN 0.338 nan 8.290 nan 0.000 0.523 40 N N 0.353 119.012 118.700 -0.069 0.000 2.483 40 N HA 0.473 5.212 4.740 -0.001 0.000 0.264 40 N C 0.455 175.888 175.510 -0.127 0.000 1.197 40 N CA -0.010 52.981 53.050 -0.099 0.000 0.927 40 N CB 0.928 39.353 38.487 -0.103 0.000 1.065 40 N HN 0.350 nan 8.380 nan 0.000 0.461 41 I N 1.627 122.083 120.570 -0.190 0.000 2.474 41 I HA 0.127 4.296 4.170 -0.001 0.000 0.287 41 I C 0.193 176.182 176.117 -0.212 0.000 1.048 41 I CA -0.205 60.949 61.300 -0.244 0.000 1.383 41 I CB 0.829 38.547 38.000 -0.470 0.000 1.412 41 I HN 0.592 nan 8.210 nan 0.000 0.531 42 N N 4.119 122.736 118.700 -0.138 0.000 2.238 42 N HA 0.787 5.527 4.740 -0.001 0.000 0.302 42 N C -1.532 173.946 175.510 -0.053 0.000 1.072 42 N CA -0.440 52.564 53.050 -0.077 0.000 0.792 42 N CB 1.938 40.423 38.487 -0.002 0.000 1.425 42 N HN 0.711 nan 8.380 nan 0.000 0.478 43 A N 1.397 124.190 122.820 -0.044 0.000 2.455 43 A HA 0.912 5.232 4.320 -0.001 0.000 0.300 43 A C -1.473 176.090 177.584 -0.035 0.000 1.040 43 A CA -0.401 51.620 52.037 -0.025 0.000 0.697 43 A CB 1.217 20.186 19.000 -0.050 0.000 1.265 43 A HN 0.850 nan 8.150 nan 0.000 0.407 44 A N 2.701 125.516 122.820 -0.008 0.000 2.574 44 A HA 0.945 5.265 4.320 -0.001 0.000 0.297 44 A C -3.346 174.128 177.584 -0.183 0.000 1.062 44 A CA -1.412 50.532 52.037 -0.155 0.000 0.686 44 A CB 1.849 20.705 19.000 -0.240 0.000 1.285 44 A HN 0.567 nan 8.150 nan 0.000 0.403 45 P HA 0.675 nan 4.420 nan 0.000 0.288 45 P C -1.333 175.622 177.300 -0.576 0.000 1.267 45 P CA -0.043 62.887 63.100 -0.284 0.000 0.815 45 P CB 0.701 32.266 31.700 -0.225 0.000 0.989 46 F N 0.395 120.311 119.950 -0.057 0.000 2.569 46 F HA 0.250 4.777 4.527 -0.000 0.000 0.312 46 F C 1.208 177.056 175.800 0.081 0.000 1.109 46 F CA -0.285 57.716 58.000 0.001 0.000 0.919 46 F CB 2.212 41.204 39.000 -0.014 0.000 1.211 46 F HN 0.278 nan 8.300 nan 0.000 0.446 47 S N 0.369 116.240 115.700 0.285 0.000 2.559 47 S HA 0.312 4.781 4.470 -0.001 0.000 0.226 47 S C 0.156 175.067 174.600 0.519 0.000 1.030 47 S CA -0.166 58.249 58.200 0.359 0.000 0.956 47 S CB -0.232 63.230 63.200 0.437 0.000 0.900 47 S HN 0.455 nan 8.310 nan 0.000 0.510 48 F N 3.152 123.261 119.950 0.265 0.000 2.566 48 F HA 0.456 4.982 4.527 -0.001 0.000 0.349 48 F C 0.796 176.728 175.800 0.221 0.000 1.245 48 F CA -0.355 57.757 58.000 0.187 0.000 1.169 48 F CB 0.304 39.367 39.000 0.106 0.000 1.470 48 F HN 0.144 nan 8.300 nan 0.000 0.634 49 T N 4.957 119.725 114.554 0.356 0.000 2.868 49 T HA 0.747 5.097 4.350 -0.001 0.000 0.306 49 T C -0.891 173.919 174.700 0.184 0.000 1.224 49 T CA -0.638 61.629 62.100 0.279 0.000 1.012 49 T CB 1.933 70.958 68.868 0.262 0.000 1.221 49 T HN 0.584 nan 8.240 nan 0.000 0.499 50 M N 1.706 121.402 119.600 0.161 0.000 2.569 50 M HA 0.583 5.063 4.480 -0.001 0.000 0.287 50 M C -3.283 173.082 176.300 0.107 0.000 1.130 50 M CA -1.634 53.733 55.300 0.113 0.000 0.885 50 M CB 1.464 34.111 32.600 0.078 0.000 1.759 50 M HN 0.272 nan 8.290 nan 0.000 0.515 51 P HA 0.324 nan 4.420 nan 0.000 0.272 51 P C -0.354 176.982 177.300 0.062 0.000 1.230 51 P CA -0.503 62.644 63.100 0.077 0.000 0.788 51 P CB 1.199 32.936 31.700 0.061 0.000 0.949 52 V N -0.741 119.207 119.914 0.057 0.000 3.102 52 V HA 0.138 4.257 4.120 -0.001 0.000 0.225 52 V C 0.688 176.800 176.094 0.029 0.000 1.301 52 V CA 0.734 63.058 62.300 0.040 0.000 1.308 52 V CB 0.425 32.273 31.823 0.041 0.000 1.129 52 V HN 0.540 nan 8.190 nan 0.000 0.502 53 S N -1.000 114.719 115.700 0.031 0.000 2.513 53 S HA 0.600 5.069 4.470 -0.001 0.000 0.299 53 S C 0.485 175.100 174.600 0.025 0.000 1.087 53 S CA -0.545 57.668 58.200 0.022 0.000 1.012 53 S CB 1.655 64.866 63.200 0.017 0.000 1.044 53 S HN 0.249 nan 8.310 nan 0.000 0.485 54 I N 1.655 122.237 120.570 0.020 0.000 2.429 54 I HA 0.196 4.366 4.170 -0.001 0.000 0.247 54 I C 0.214 176.342 176.117 0.018 0.000 1.099 54 I CA 0.548 61.861 61.300 0.021 0.000 1.422 54 I CB 0.222 38.233 38.000 0.018 0.000 1.112 54 I HN 0.493 nan 8.210 nan 0.000 0.430 55 D N 0.932 121.340 120.400 0.014 0.000 2.478 55 D HA 0.297 4.936 4.640 -0.001 0.000 0.240 55 D C -2.453 173.851 176.300 0.008 0.000 1.364 55 D CA -1.287 52.719 54.000 0.011 0.000 0.987 55 D CB 1.618 42.423 40.800 0.010 0.000 1.328 55 D HN -0.114 nan 8.370 nan 0.000 0.584 56 P HA 0.308 nan 4.420 nan 0.000 0.269 56 P C -2.637 174.671 177.300 0.013 0.000 1.209 56 P CA -1.051 62.054 63.100 0.008 0.000 0.776 56 P CB 0.051 31.754 31.700 0.005 0.000 0.876 57 P HA 0.109 nan 4.420 nan 0.000 0.269 57 P C -0.966 176.351 177.300 0.029 0.000 1.252 57 P CA 0.296 63.410 63.100 0.023 0.000 0.780 57 P CB 0.424 32.136 31.700 0.020 0.000 0.829 58 V N 5.527 125.465 119.914 0.040 0.000 2.525 58 V HA 0.342 4.462 4.120 -0.001 0.000 0.299 58 V C 0.165 176.309 176.094 0.083 0.000 1.034 58 V CA -0.602 61.732 62.300 0.056 0.000 0.863 58 V CB 2.355 34.205 31.823 0.044 0.000 0.999 58 V HN 0.175 nan 8.190 nan 0.000 0.423 59 V N 2.981 122.972 119.914 0.128 0.000 3.019 59 V HA 1.002 5.122 4.120 -0.001 0.000 0.317 59 V C 0.218 176.443 176.094 0.219 0.000 1.094 59 V CA -0.417 61.984 62.300 0.169 0.000 1.000 59 V CB 2.088 34.031 31.823 0.199 0.000 1.060 59 V HN 1.053 nan 8.190 nan 0.000 0.443 60 A N 2.065 125.012 122.820 0.212 0.000 2.556 60 A HA 1.021 5.340 4.320 -0.001 0.000 0.294 60 A C -1.351 176.388 177.584 0.258 0.000 1.091 60 A CA -0.496 51.651 52.037 0.183 0.000 0.704 60 A CB 1.971 21.027 19.000 0.094 0.000 1.300 60 A HN 1.529 nan 8.150 nan 0.000 0.406 61 F N -1.012 118.931 119.950 -0.012 0.000 2.665 61 F HA 0.805 5.331 4.527 -0.000 0.000 0.308 61 F C -0.523 175.260 175.800 -0.029 0.000 1.112 61 F CA -0.632 57.353 58.000 -0.025 0.000 0.972 61 F CB 1.052 39.965 39.000 -0.145 0.000 1.295 61 F HN 1.003 nan 8.300 nan 0.000 0.440 62 A N 2.232 125.149 122.820 0.161 0.000 2.304 62 A HA 0.781 5.100 4.320 -0.001 0.000 0.323 62 A C -0.728 177.077 177.584 0.368 0.000 1.195 62 A CA -0.320 51.793 52.037 0.127 0.000 0.826 62 A CB 1.157 20.306 19.000 0.249 0.000 1.184 62 A HN 1.187 nan 8.150 nan 0.000 0.496 63 S N 1.290 117.105 115.700 0.191 0.000 2.548 63 S HA 0.686 5.156 4.470 -0.001 0.000 0.286 63 S C -0.021 174.521 174.600 -0.097 0.000 1.098 63 S CA 0.015 58.395 58.200 0.300 0.000 0.930 63 S CB 1.362 64.692 63.200 0.216 0.000 1.070 63 S HN 1.934 nan 8.310 nan 0.000 0.480 64 A N 4.984 127.515 122.820 -0.481 0.000 2.540 64 A HA 0.373 4.692 4.320 -0.001 0.000 0.239 64 A C -1.150 176.173 177.584 -0.436 0.000 1.061 64 A CA -0.765 50.824 52.037 -0.747 0.000 0.758 64 A CB -0.226 18.134 19.000 -1.066 0.000 0.991 64 A HN 0.774 nan 8.150 nan 0.000 0.502 65 P HA -0.198 nan 4.420 nan 0.000 0.221 65 P C 0.348 177.578 177.300 -0.117 0.000 1.145 65 P CA 1.734 64.734 63.100 -0.167 0.000 0.795 65 P CB -0.116 31.499 31.700 -0.142 0.000 0.775 66 D N -2.524 117.778 120.400 -0.163 0.000 2.323 66 D HA -0.097 4.542 4.640 -0.001 0.000 0.209 66 D C 0.748 177.056 176.300 0.014 0.000 0.973 66 D CA -0.047 53.907 54.000 -0.076 0.000 0.874 66 D CB -1.204 39.540 40.800 -0.094 0.000 0.930 66 D HN 0.290 nan 8.370 nan 0.000 0.521 67 H N -0.376 118.663 119.070 -0.052 0.000 2.929 67 H HA 0.037 4.593 4.556 -0.001 0.000 0.358 67 H C 0.828 176.176 175.328 0.034 0.000 1.111 67 H CA 0.055 56.069 56.048 -0.056 0.000 1.409 67 H CB 0.744 30.541 29.762 0.058 0.000 1.373 67 H HN 0.203 nan 8.280 nan 0.000 0.610 68 H N 0.810 119.970 119.070 0.150 0.000 2.421 68 H HA -0.127 4.428 4.556 -0.001 0.000 0.298 68 H C 1.802 177.194 175.328 0.107 0.000 1.087 68 H CA 1.250 57.346 56.048 0.080 0.000 1.330 68 H CB 0.302 30.078 29.762 0.023 0.000 1.388 68 H HN 0.578 nan 8.280 nan 0.000 0.526 69 T N 0.455 115.182 114.554 0.289 0.000 2.746 69 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 69 T C 2.361 177.176 174.700 0.191 0.000 1.039 69 T CA 1.022 63.272 62.100 0.251 0.000 1.142 69 T CB -0.361 68.724 68.868 0.362 0.000 0.866 69 T HN 0.473 nan 8.240 nan 0.000 0.444 70 A N 1.928 124.863 122.820 0.192 0.000 1.858 70 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 70 A C 2.380 180.011 177.584 0.078 0.000 1.190 70 A CA 1.489 53.575 52.037 0.080 0.000 0.617 70 A CB -0.551 18.471 19.000 0.037 0.000 0.827 70 A HN 0.408 nan 8.150 nan 0.000 0.443 71 R N -0.400 120.160 120.500 0.100 0.000 2.096 71 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 71 R C 1.838 178.188 176.300 0.084 0.000 1.127 71 R CA 1.408 57.559 56.100 0.085 0.000 0.968 71 R CB -0.351 30.005 30.300 0.094 0.000 0.861 71 R HN 0.507 nan 8.270 nan 0.000 0.440 72 N N 0.768 119.527 118.700 0.098 0.000 2.188 72 N HA -0.086 4.654 4.740 -0.001 0.000 0.184 72 N C 1.802 177.371 175.510 0.098 0.000 1.018 72 N CA 1.120 54.216 53.050 0.077 0.000 0.858 72 N CB -0.091 38.443 38.487 0.079 0.000 0.989 72 N HN 0.219 nan 8.380 nan 0.000 0.426 73 I N 1.158 121.812 120.570 0.140 0.000 2.252 73 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 73 I C 2.375 178.633 176.117 0.236 0.000 1.102 73 I CA 0.941 62.364 61.300 0.205 0.000 1.385 73 I CB -0.243 37.872 38.000 0.192 0.000 1.064 73 I HN 0.227 nan 8.210 nan 0.000 0.414 74 E N 1.183 121.484 120.200 0.168 0.000 2.160 74 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 74 E C 2.128 178.876 176.600 0.248 0.000 0.991 74 E CA 1.888 58.402 56.400 0.189 0.000 0.810 74 E CB 0.103 29.862 29.700 0.099 0.000 0.742 74 E HN 0.556 nan 8.360 nan 0.000 0.466 75 S N -1.083 114.674 115.700 0.094 0.000 2.475 75 S HA -0.035 4.435 4.470 -0.001 0.000 0.224 75 S C 1.948 176.341 174.600 -0.345 0.000 1.042 75 S CA 0.731 58.898 58.200 -0.055 0.000 0.935 75 S CB 0.230 63.413 63.200 -0.029 0.000 0.801 75 S HN 0.333 nan 8.310 nan 0.000 0.509 76 T N -1.947 112.460 114.554 -0.244 0.000 3.010 76 T HA 0.283 4.633 4.350 -0.001 0.000 0.257 76 T C 0.252 174.838 174.700 -0.190 0.000 1.020 76 T CA 0.261 62.190 62.100 -0.285 0.000 0.938 76 T CB -0.908 67.907 68.868 -0.089 0.000 1.049 76 T HN 0.632 nan 8.240 nan 0.000 0.522 77 H N 1.235 120.354 119.070 0.082 0.000 2.820 77 H HA -0.126 4.430 4.556 -0.000 0.000 0.295 77 H C -0.384 175.004 175.328 0.100 0.000 1.187 77 H CA 0.696 56.802 56.048 0.097 0.000 1.144 77 H CB -1.815 27.981 29.762 0.057 0.000 1.354 77 H HN 0.623 nan 8.280 nan 0.000 0.395 78 E N -0.183 120.150 120.200 0.223 0.000 2.433 78 E HA 0.652 5.001 4.350 -0.001 0.000 0.278 78 E C -0.700 176.056 176.600 0.261 0.000 0.976 78 E CA -0.817 55.650 56.400 0.112 0.000 0.793 78 E CB 2.603 32.321 29.700 0.031 0.000 1.311 78 E HN 0.140 nan 8.360 nan 0.000 0.460 79 F N -2.312 117.683 119.950 0.074 0.000 2.769 79 F HA 0.580 5.106 4.527 -0.001 0.000 0.313 79 F C -2.044 173.781 175.800 0.042 0.000 1.146 79 F CA -1.052 56.983 58.000 0.059 0.000 0.934 79 F CB 0.604 39.663 39.000 0.097 0.000 1.283 79 F HN 0.179 nan 8.300 nan 0.000 0.443 80 V N 3.076 123.137 119.914 0.245 0.000 2.487 80 V HA 0.482 4.602 4.120 -0.001 0.000 0.298 80 V C -0.180 176.031 176.094 0.195 0.000 1.028 80 V CA -0.710 61.680 62.300 0.150 0.000 0.860 80 V CB 1.807 33.688 31.823 0.097 0.000 0.991 80 V HN 0.735 nan 8.190 nan 0.000 0.427 81 I N 5.030 125.711 120.570 0.186 0.000 2.342 81 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 81 I C 0.006 176.190 176.117 0.112 0.000 1.010 81 I CA -0.097 61.275 61.300 0.120 0.000 1.308 81 I CB 0.760 38.838 38.000 0.130 0.000 1.400 81 I HN 0.608 nan 8.210 nan 0.000 0.488 82 N N 7.604 126.357 118.700 0.089 0.000 2.443 82 N HA 0.364 5.103 4.740 -0.001 0.000 0.269 82 N C -0.549 174.983 175.510 0.037 0.000 0.985 82 N CA -0.694 52.408 53.050 0.087 0.000 0.921 82 N CB 2.229 40.796 38.487 0.132 0.000 1.195 82 N HN 0.314 nan 8.380 nan 0.000 0.492 83 I N 1.757 122.321 120.570 -0.011 0.000 2.692 83 I HA 0.011 4.181 4.170 -0.001 0.000 0.284 83 I C 1.007 177.122 176.117 -0.002 0.000 1.159 83 I CA 0.427 61.723 61.300 -0.006 0.000 1.423 83 I CB -0.144 37.837 38.000 -0.032 0.000 1.380 83 I HN 0.304 nan 8.210 nan 0.000 0.580 84 T N 7.645 122.206 114.554 0.012 0.000 2.801 84 T HA 0.334 4.683 4.350 -0.001 0.000 0.306 84 T C -2.291 172.405 174.700 -0.006 0.000 1.020 84 T CA -1.196 60.905 62.100 0.002 0.000 0.948 84 T CB 1.219 70.086 68.868 -0.002 0.000 0.962 84 T HN 0.440 nan 8.240 nan 0.000 0.465 85 P HA 0.311 nan 4.420 nan 0.000 0.282 85 P C 0.560 177.845 177.300 -0.025 0.000 1.249 85 P CA -0.484 62.608 63.100 -0.012 0.000 0.806 85 P CB 1.146 32.840 31.700 -0.009 0.000 0.984 86 A N 3.071 125.877 122.820 -0.025 0.000 2.024 86 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 86 A C 1.550 179.106 177.584 -0.046 0.000 1.164 86 A CA 2.041 54.052 52.037 -0.044 0.000 0.643 86 A CB -1.416 17.567 19.000 -0.028 0.000 0.806 86 A HN 0.639 nan 8.150 nan 0.000 0.451 87 D N 0.313 120.696 120.400 -0.027 0.000 2.351 87 D HA -0.125 4.515 4.640 -0.001 0.000 0.216 87 D C 1.048 177.332 176.300 -0.026 0.000 0.968 87 D CA 1.249 55.235 54.000 -0.023 0.000 0.899 87 D CB -0.576 40.218 40.800 -0.011 0.000 0.907 87 D HN 0.716 nan 8.370 nan 0.000 0.514 88 I N -3.369 117.182 120.570 -0.032 0.000 3.658 88 I HA 0.359 4.529 4.170 -0.001 0.000 0.328 88 I C 1.347 177.433 176.117 -0.051 0.000 1.567 88 I CA -0.712 60.572 61.300 -0.027 0.000 1.078 88 I CB -0.011 37.986 38.000 -0.004 0.000 1.267 88 I HN -0.150 nan 8.210 nan 0.000 0.495 89 I N 1.538 122.051 120.570 -0.096 0.000 2.264 89 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 89 I C 2.155 178.187 176.117 -0.142 0.000 1.111 89 I CA 1.959 63.153 61.300 -0.178 0.000 1.382 89 I CB 0.380 38.215 38.000 -0.276 0.000 1.060 89 I HN 0.352 nan 8.210 nan 0.000 0.418 90 E N 0.403 120.544 120.200 -0.097 0.000 2.150 90 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 90 E C 2.259 178.892 176.600 0.055 0.000 0.985 90 E CA 0.976 57.350 56.400 -0.043 0.000 0.814 90 E CB -0.007 29.660 29.700 -0.054 0.000 0.752 90 E HN 0.465 nan 8.360 nan 0.000 0.466 91 R N -0.074 120.442 120.500 0.026 0.000 2.093 91 R HA -0.057 4.283 4.340 -0.001 0.000 0.224 91 R C 2.376 178.702 176.300 0.043 0.000 1.101 91 R CA 1.480 57.606 56.100 0.042 0.000 0.979 91 R CB -0.321 29.996 30.300 0.028 0.000 0.877 91 R HN 0.278 nan 8.270 nan 0.000 0.441 92 M N -0.440 119.173 119.600 0.022 0.000 2.175 92 M HA -0.115 4.365 4.480 -0.001 0.000 0.264 92 M C 1.931 178.238 176.300 0.012 0.000 1.063 92 M CA 1.436 56.736 55.300 -0.001 0.000 1.119 92 M CB -0.841 31.743 32.600 -0.028 0.000 1.377 92 M HN 0.230 nan 8.290 nan 0.000 0.415 93 W N 1.178 122.393 121.300 -0.141 0.000 2.342 93 W HA -0.146 4.513 4.660 -0.001 0.000 0.297 93 W C 1.614 178.084 176.519 -0.082 0.000 1.213 93 W CA 1.831 59.106 57.345 -0.117 0.000 1.251 93 W CB -0.192 29.197 29.460 -0.117 0.000 1.136 93 W HN 0.159 nan 8.180 nan 0.000 0.526 94 V N 1.635 121.594 119.914 0.075 0.000 2.515 94 V HA -0.297 3.823 4.120 -0.001 0.000 0.250 94 V C 2.589 178.613 176.094 -0.117 0.000 1.058 94 V CA 2.530 64.822 62.300 -0.014 0.000 1.064 94 V CB -1.427 30.427 31.823 0.051 0.000 0.675 94 V HN 0.359 nan 8.190 nan 0.000 0.461 95 T N -1.498 112.990 114.554 -0.110 0.000 3.139 95 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 95 T C 1.497 176.060 174.700 -0.228 0.000 1.164 95 T CA 1.177 63.198 62.100 -0.132 0.000 1.075 95 T CB -0.215 68.594 68.868 -0.098 0.000 0.904 95 T HN 0.453 nan 8.240 nan 0.000 0.540 96 A N 0.858 123.477 122.820 -0.335 0.000 2.195 96 A HA 0.311 4.630 4.320 -0.001 0.000 0.210 96 A C 1.397 178.754 177.584 -0.380 0.000 1.165 96 A CA -0.485 51.287 52.037 -0.441 0.000 0.806 96 A CB -0.180 18.437 19.000 -0.639 0.000 0.847 96 A HN 0.497 nan 8.150 nan 0.000 0.482 97 R N 0.447 120.771 120.500 -0.294 0.000 2.811 97 R HA 0.042 4.382 4.340 -0.001 0.000 0.265 97 R C -0.729 175.466 176.300 -0.175 0.000 1.026 97 R CA 0.073 56.050 56.100 -0.205 0.000 1.142 97 R CB 0.184 30.409 30.300 -0.125 0.000 1.027 97 R HN 0.148 nan 8.270 nan 0.000 0.465 98 D N 1.901 122.219 120.400 -0.137 0.000 2.608 98 D HA 0.103 4.742 4.640 -0.001 0.000 0.224 98 D C -0.574 175.694 176.300 -0.055 0.000 1.123 98 D CA -0.250 53.680 54.000 -0.118 0.000 1.030 98 D CB -0.209 40.531 40.800 -0.100 0.000 1.093 98 D HN 0.165 nan 8.370 nan 0.000 0.497 99 I N 2.732 123.279 120.570 -0.037 0.000 2.588 99 I HA 0.169 4.338 4.170 -0.001 0.000 0.283 99 I C -1.650 174.521 176.117 0.090 0.000 1.119 99 I CA -2.172 59.134 61.300 0.010 0.000 1.419 99 I CB 0.409 38.406 38.000 -0.005 0.000 1.394 99 I HN 0.237 nan 8.210 nan 0.000 0.562 100 P HA 0.050 nan 4.420 nan 0.000 0.266 100 P C -0.775 176.536 177.300 0.018 0.000 1.186 100 P CA -0.158 62.978 63.100 0.060 0.000 0.767 100 P CB 0.346 32.052 31.700 0.009 0.000 0.820 101 A N 2.745 125.523 122.820 -0.071 0.000 2.520 101 A HA 0.407 4.726 4.320 -0.001 0.000 0.235 101 A C 1.660 179.077 177.584 -0.279 0.000 1.065 101 A CA 0.752 52.487 52.037 -0.503 0.000 0.764 101 A CB -1.197 17.567 19.000 -0.394 0.000 1.002 101 A HN 0.889 nan 8.150 nan 0.000 0.502 102 G N 0.380 108.995 108.800 -0.307 0.000 2.267 102 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.257 102 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.257 102 G C 0.119 174.938 174.900 -0.135 0.000 0.998 102 G CA 0.501 45.496 45.100 -0.176 0.000 0.620 102 G HN 0.844 nan 8.290 nan 0.000 0.529 103 E N 0.862 120.988 120.200 -0.123 0.000 2.283 103 E HA 0.339 4.688 4.350 -0.001 0.000 0.278 103 E C -0.209 176.326 176.600 -0.108 0.000 1.027 103 E CA -0.815 55.532 56.400 -0.088 0.000 0.843 103 E CB 1.023 30.692 29.700 -0.051 0.000 1.062 103 E HN 0.254 nan 8.360 nan 0.000 0.401 104 N N 3.078 121.699 118.700 -0.132 0.000 2.415 104 N HA -0.042 4.697 4.740 -0.001 0.000 0.246 104 N C 0.794 176.223 175.510 -0.136 0.000 1.078 104 N CA -0.051 52.876 53.050 -0.205 0.000 0.942 104 N CB 0.591 38.857 38.487 -0.368 0.000 1.140 104 N HN 0.336 nan 8.380 nan 0.000 0.501 105 E N 3.179 123.314 120.200 -0.107 0.000 2.409 105 E HA -0.149 4.200 4.350 -0.001 0.000 0.198 105 E C 1.132 177.709 176.600 -0.038 0.000 1.024 105 E CA 0.251 56.614 56.400 -0.063 0.000 0.861 105 E CB 0.021 29.682 29.700 -0.065 0.000 0.788 105 E HN 0.402 nan 8.360 nan 0.000 0.521 106 L N 1.848 123.030 121.223 -0.069 0.000 2.083 106 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 106 L C 2.177 179.145 176.870 0.162 0.000 1.083 106 L CA 1.550 56.416 54.840 0.042 0.000 0.752 106 L CB -0.795 41.278 42.059 0.022 0.000 0.899 106 L HN 0.111 nan 8.230 nan 0.000 0.433 107 E N -0.721 119.561 120.200 0.137 0.000 2.031 107 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 107 E C 2.173 178.839 176.600 0.111 0.000 0.994 107 E CA 1.237 57.757 56.400 0.201 0.000 0.800 107 E CB -0.255 29.540 29.700 0.158 0.000 0.752 107 E HN 0.477 nan 8.360 nan 0.000 0.447 108 A N 1.148 124.003 122.820 0.058 0.000 2.070 108 A HA -0.018 4.302 4.320 -0.001 0.000 0.220 108 A C 2.220 179.829 177.584 0.043 0.000 1.159 108 A CA 1.425 53.486 52.037 0.039 0.000 0.656 108 A CB -0.321 18.688 19.000 0.015 0.000 0.800 108 A HN 0.269 nan 8.150 nan 0.000 0.453 109 A N -1.802 121.049 122.820 0.052 0.000 2.178 109 A HA 0.422 4.742 4.320 -0.001 0.000 0.211 109 A C 1.748 179.369 177.584 0.063 0.000 1.157 109 A CA 1.117 53.184 52.037 0.051 0.000 0.780 109 A CB -0.750 18.276 19.000 0.044 0.000 0.828 109 A HN 1.827 nan 8.150 nan 0.000 0.476 110 G N -0.911 107.937 108.800 0.081 0.000 2.176 110 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.252 110 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.252 110 G C -0.037 174.911 174.900 0.080 0.000 1.024 110 G CA 0.511 45.654 45.100 0.072 0.000 0.755 110 G HN 0.442 nan 8.290 nan 0.000 0.507 111 L N -0.401 120.900 121.223 0.129 0.000 2.334 111 L HA 0.868 5.207 4.340 -0.001 0.000 0.270 111 L C 0.692 177.687 176.870 0.209 0.000 1.018 111 L CA -0.585 54.342 54.840 0.144 0.000 0.811 111 L CB 1.877 44.027 42.059 0.152 0.000 1.271 111 L HN 0.331 nan 8.230 nan 0.000 0.443 112 A N 0.773 123.674 122.820 0.135 0.000 2.354 112 A HA 0.802 5.121 4.320 -0.001 0.000 0.321 112 A C -1.786 175.896 177.584 0.163 0.000 1.125 112 A CA -0.401 51.628 52.037 -0.014 0.000 0.799 112 A CB 1.157 20.061 19.000 -0.159 0.000 1.293 112 A HN 0.742 nan 8.150 nan 0.000 0.452 113 W N -0.334 120.968 121.300 0.003 0.000 3.033 113 W HA 0.768 5.427 4.660 -0.001 0.000 0.336 113 W C -0.651 175.857 176.519 -0.019 0.000 1.173 113 W CA -0.464 56.878 57.345 -0.005 0.000 1.185 113 W CB 1.167 30.626 29.460 -0.002 0.000 1.425 113 W HN 0.793 nan 8.180 nan 0.000 0.536 114 T N 0.775 115.396 114.554 0.112 0.000 2.883 114 T HA 0.538 4.888 4.350 -0.001 0.000 0.296 114 T C -0.131 174.614 174.700 0.075 0.000 1.117 114 T CA -0.399 61.712 62.100 0.018 0.000 1.006 114 T CB 0.964 69.803 68.868 -0.048 0.000 1.191 114 T HN 0.959 nan 8.240 nan 0.000 0.508 115 S N 2.233 117.962 115.700 0.047 0.000 2.573 115 S HA 0.415 4.885 4.470 -0.001 0.000 0.277 115 S C 0.339 174.935 174.600 -0.007 0.000 1.346 115 S CA -0.495 57.728 58.200 0.040 0.000 1.034 115 S CB 0.354 63.570 63.200 0.026 0.000 0.879 115 S HN 0.682 nan 8.310 nan 0.000 0.528 116 S N 1.102 116.798 115.700 -0.007 0.000 2.693 116 S HA 0.392 4.862 4.470 -0.001 0.000 0.276 116 S C 1.325 175.912 174.600 -0.021 0.000 1.192 116 S CA -0.957 57.224 58.200 -0.031 0.000 0.994 116 S CB 1.006 64.193 63.200 -0.021 0.000 1.012 116 S HN 0.708 nan 8.310 nan 0.000 0.550 117 R N 0.285 120.772 120.500 -0.022 0.000 2.100 117 R HA 0.180 4.519 4.340 -0.001 0.000 0.220 117 R C 1.408 177.702 176.300 -0.010 0.000 1.091 117 R CA 0.726 56.818 56.100 -0.013 0.000 0.986 117 R CB 0.065 30.360 30.300 -0.009 0.000 0.888 117 R HN 0.408 nan 8.270 nan 0.000 0.444 118 R N -0.081 120.411 120.500 -0.013 0.000 2.394 118 R HA 0.147 4.487 4.340 -0.001 0.000 0.220 118 R C 0.675 176.965 176.300 -0.016 0.000 0.887 118 R CA 0.315 56.407 56.100 -0.014 0.000 1.034 118 R CB 0.848 31.137 30.300 -0.017 0.000 1.179 118 R HN 0.068 nan 8.270 nan 0.000 0.561 119 V N -1.869 118.034 119.914 -0.019 0.000 3.113 119 V HA 0.489 4.609 4.120 -0.001 0.000 0.316 119 V C 1.021 177.111 176.094 -0.006 0.000 1.125 119 V CA -0.898 61.391 62.300 -0.017 0.000 1.026 119 V CB 2.542 34.344 31.823 -0.035 0.000 1.080 119 V HN -0.261 nan 8.190 nan 0.000 0.444 120 K N 1.160 121.559 120.400 -0.002 0.000 1.991 120 K HA 0.249 4.568 4.320 -0.001 0.000 0.207 120 K C -1.610 174.995 176.600 0.008 0.000 1.045 120 K CA 1.043 57.331 56.287 0.003 0.000 0.937 120 K CB -1.262 31.237 32.500 -0.002 0.000 0.720 120 K HN 0.807 nan 8.250 nan 0.000 0.438 121 P HA 0.011 nan 4.420 nan 0.000 0.266 121 P C -2.682 174.630 177.300 0.020 0.000 1.193 121 P CA -0.695 62.412 63.100 0.011 0.000 0.770 121 P CB 0.285 32.009 31.700 0.039 0.000 0.836 122 P HA 0.293 nan 4.420 nan 0.000 0.278 122 P C -0.442 176.896 177.300 0.064 0.000 1.266 122 P CA -0.435 62.709 63.100 0.074 0.000 0.807 122 P CB 1.197 32.998 31.700 0.167 0.000 1.094 123 R N 0.735 121.255 120.500 0.034 0.000 2.407 123 R HA 0.529 4.868 4.340 -0.001 0.000 0.303 123 R C 0.038 176.388 176.300 0.084 0.000 0.981 123 R CA -0.962 55.111 56.100 -0.045 0.000 0.905 123 R CB 0.845 30.869 30.300 -0.461 0.000 1.099 123 R HN 0.472 nan 8.270 nan 0.000 0.459 124 I N 3.171 123.863 120.570 0.203 0.000 2.396 124 I HA -0.058 4.112 4.170 -0.001 0.000 0.289 124 I C 1.702 177.958 176.117 0.232 0.000 1.056 124 I CA -0.147 61.290 61.300 0.229 0.000 1.365 124 I CB 1.367 39.487 38.000 0.199 0.000 1.407 124 I HN 0.525 nan 8.210 nan 0.000 0.509 125 V N 5.582 125.591 119.914 0.159 0.000 2.282 125 V HA -0.280 3.840 4.120 -0.001 0.000 0.249 125 V C 1.988 178.158 176.094 0.126 0.000 1.057 125 V CA 1.951 64.320 62.300 0.115 0.000 1.032 125 V CB -0.601 31.241 31.823 0.032 0.000 0.645 125 V HN 0.767 nan 8.190 nan 0.000 0.447 126 E N 0.443 120.705 120.200 0.102 0.000 2.338 126 E HA 0.093 4.442 4.350 -0.001 0.000 0.197 126 E C 0.916 177.555 176.600 0.065 0.000 1.007 126 E CA 0.671 57.113 56.400 0.070 0.000 0.849 126 E CB -0.372 29.361 29.700 0.054 0.000 0.774 126 E HN 0.646 nan 8.360 nan 0.000 0.506 127 A N 1.914 124.795 122.820 0.101 0.000 2.362 127 A HA 0.232 4.552 4.320 -0.001 0.000 0.276 127 A C -1.492 176.032 177.584 -0.099 0.000 1.153 127 A CA -1.159 50.888 52.037 0.017 0.000 0.813 127 A CB 0.313 19.340 19.000 0.044 0.000 1.081 127 A HN -0.032 nan 8.150 nan 0.000 0.507 128 P HA 0.062 nan 4.420 nan 0.000 0.236 128 P C 0.595 177.733 177.300 -0.269 0.000 1.177 128 P CA 1.155 64.173 63.100 -0.138 0.000 0.773 128 P CB 0.403 32.064 31.700 -0.065 0.000 0.878 129 G N -0.541 107.991 108.800 -0.446 0.000 2.731 129 G HA2 0.559 4.518 3.960 -0.001 0.000 0.298 129 G HA3 0.559 4.518 3.960 -0.001 0.000 0.298 129 G C -2.030 172.529 174.900 -0.569 0.000 1.424 129 G CA -0.432 44.413 45.100 -0.425 0.000 1.029 129 G HN 0.101 nan 8.290 nan 0.000 0.518 130 H N 0.303 119.395 119.070 0.037 0.000 2.806 130 H HA 0.585 5.141 4.556 -0.001 0.000 0.367 130 H C -0.709 174.639 175.328 0.033 0.000 1.136 130 H CA -0.856 55.215 56.048 0.039 0.000 1.178 130 H CB 2.339 32.124 29.762 0.039 0.000 1.718 130 H HN 0.346 nan 8.280 nan 0.000 0.540 131 L N 2.537 123.850 121.223 0.150 0.000 2.353 131 L HA 0.322 4.661 4.340 -0.001 0.000 0.270 131 L C -0.308 176.589 176.870 0.045 0.000 1.003 131 L CA -0.453 54.440 54.840 0.088 0.000 0.862 131 L CB 1.271 43.381 42.059 0.086 0.000 1.221 131 L HN 0.609 nan 8.230 nan 0.000 0.430 132 E N 2.631 122.837 120.200 0.009 0.000 2.217 132 E HA 0.261 4.611 4.350 -0.001 0.000 0.279 132 E C -0.879 175.628 176.600 -0.154 0.000 1.068 132 E CA -0.264 56.102 56.400 -0.057 0.000 0.882 132 E CB 1.019 30.698 29.700 -0.035 0.000 1.039 132 E HN 0.502 nan 8.360 nan 0.000 0.418 133 C N 2.995 122.084 119.300 -0.352 0.000 2.614 133 C HA 0.397 4.857 4.460 -0.001 0.000 0.320 133 C C 0.098 174.758 174.990 -0.549 0.000 1.200 133 C CA -0.836 57.853 59.018 -0.549 0.000 1.700 133 C CB 1.137 28.264 27.740 -1.021 0.000 2.275 133 C HN 0.706 nan 8.230 nan 0.000 0.492 134 E N 1.101 121.103 120.200 -0.329 0.000 2.176 134 E HA 0.380 4.730 4.350 -0.001 0.000 0.267 134 E C -0.723 175.833 176.600 -0.072 0.000 0.893 134 E CA -0.631 55.675 56.400 -0.155 0.000 0.761 134 E CB 1.666 31.327 29.700 -0.064 0.000 1.133 134 E HN 0.559 nan 8.360 nan 0.000 0.409 135 L N 3.796 125.055 121.223 0.061 0.000 2.573 135 L HA -0.125 4.215 4.340 -0.001 0.000 0.290 135 L C -0.027 176.886 176.870 0.071 0.000 1.247 135 L CA 0.804 55.745 54.840 0.168 0.000 0.876 135 L CB 0.358 42.523 42.059 0.177 0.000 1.123 135 L HN 0.711 nan 8.230 nan 0.000 0.505 136 L N 3.968 125.242 121.223 0.085 0.000 2.670 136 L HA 0.491 4.831 4.340 -0.001 0.000 0.177 136 L C 0.434 177.315 176.870 0.018 0.000 1.181 136 L CA 0.388 55.250 54.840 0.036 0.000 0.856 136 L CB -0.008 42.078 42.059 0.046 0.000 1.205 136 L HN 0.803 nan 8.230 nan 0.000 0.506 137 R N -0.595 119.925 120.500 0.035 0.000 2.668 137 R HA 0.484 4.824 4.340 -0.001 0.000 0.272 137 R C -1.477 174.844 176.300 0.036 0.000 1.019 137 R CA -0.401 55.715 56.100 0.026 0.000 0.894 137 R CB 1.562 31.873 30.300 0.019 0.000 1.228 137 R HN 0.175 nan 8.270 nan 0.000 0.460 138 M N 4.793 124.416 119.600 0.038 0.000 3.106 138 M HA 0.242 4.722 4.480 -0.001 0.000 0.213 138 M C -0.978 175.361 176.300 0.065 0.000 1.117 138 M CA -0.579 54.728 55.300 0.012 0.000 0.900 138 M CB 0.560 33.148 32.600 -0.020 0.000 1.339 138 M HN 0.406 nan 8.290 nan 0.000 0.542 139 F N 2.339 122.251 119.950 -0.062 0.000 2.578 139 F HA 0.055 4.581 4.527 -0.000 0.000 0.381 139 F C 0.759 176.531 175.800 -0.048 0.000 1.069 139 F CA 0.193 58.164 58.000 -0.048 0.000 1.231 139 F CB 0.362 39.338 39.000 -0.040 0.000 1.086 139 F HN 0.343 nan 8.300 nan 0.000 0.564 140 E N 4.995 124.846 120.200 -0.581 0.000 2.259 140 E HA 0.414 4.764 4.350 -0.001 0.000 0.281 140 E C -1.523 174.673 176.600 -0.673 0.000 1.037 140 E CA -0.404 55.710 56.400 -0.477 0.000 0.854 140 E CB 0.769 30.269 29.700 -0.334 0.000 1.051 140 E HN 0.476 nan 8.360 nan 0.000 0.409 141 V N 5.597 125.310 119.914 -0.335 0.000 2.439 141 V HA 0.403 4.522 4.120 -0.001 0.000 0.277 141 V C 0.735 176.778 176.094 -0.084 0.000 1.008 141 V CA 0.068 62.236 62.300 -0.220 0.000 0.846 141 V CB 0.400 32.177 31.823 -0.076 0.000 1.031 141 V HN 1.079 nan 8.190 nan 0.000 0.441 142 G N 5.394 114.141 108.800 -0.088 0.000 2.561 142 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.289 142 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.289 142 G C 0.372 175.258 174.900 -0.024 0.000 1.169 142 G CA 0.728 45.807 45.100 -0.035 0.000 0.980 142 G HN 1.000 nan 8.290 nan 0.000 0.550 143 D N 0.712 121.135 120.400 0.039 0.000 2.325 143 D HA 0.418 5.058 4.640 -0.001 0.000 0.225 143 D C 0.714 176.986 176.300 -0.047 0.000 1.096 143 D CA 0.538 54.540 54.000 0.003 0.000 0.844 143 D CB -0.005 40.807 40.800 0.020 0.000 0.925 143 D HN 0.695 nan 8.370 nan 0.000 0.513 144 H N -0.998 118.028 119.070 -0.074 0.000 2.949 144 H HA 0.483 5.039 4.556 -0.001 0.000 0.356 144 H C -0.844 174.418 175.328 -0.110 0.000 1.212 144 H CA -0.916 55.090 56.048 -0.069 0.000 1.136 144 H CB 1.325 31.096 29.762 0.016 0.000 1.869 144 H HN -0.139 nan 8.280 nan 0.000 0.556 145 N N 1.082 119.780 118.700 -0.004 0.000 2.417 145 N HA 0.250 4.989 4.740 -0.001 0.000 0.274 145 N C -1.100 174.348 175.510 -0.103 0.000 0.987 145 N CA -0.483 52.511 53.050 -0.094 0.000 0.912 145 N CB 1.614 40.016 38.487 -0.142 0.000 1.177 145 N HN 0.230 nan 8.380 nan 0.000 0.490 146 L N 5.297 126.486 121.223 -0.057 0.000 2.325 146 L HA 0.396 4.735 4.340 -0.001 0.000 0.284 146 L C -0.801 175.996 176.870 -0.122 0.000 1.089 146 L CA -0.257 54.554 54.840 -0.049 0.000 0.836 146 L CB 0.160 42.273 42.059 0.091 0.000 1.184 146 L HN 0.480 nan 8.230 nan 0.000 0.444 147 I N 4.545 124.912 120.570 -0.339 0.000 2.339 147 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 147 I C 0.369 176.369 176.117 -0.195 0.000 0.994 147 I CA -0.363 60.709 61.300 -0.381 0.000 1.191 147 I CB 1.774 39.247 38.000 -0.879 0.000 1.343 147 I HN 0.531 nan 8.210 nan 0.000 0.458 148 T N 1.998 116.554 114.554 0.003 0.000 2.918 148 T HA 0.872 5.221 4.350 -0.001 0.000 0.286 148 T C -0.171 174.676 174.700 0.245 0.000 1.026 148 T CA -0.875 61.296 62.100 0.119 0.000 1.031 148 T CB 2.173 71.083 68.868 0.071 0.000 1.046 148 T HN 0.776 nan 8.240 nan 0.000 0.479 149 G N 0.380 109.353 108.800 0.288 0.000 2.733 149 G HA2 0.538 4.498 3.960 -0.001 0.000 0.297 149 G HA3 0.538 4.498 3.960 -0.001 0.000 0.297 149 G C -1.040 173.899 174.900 0.065 0.000 1.422 149 G CA -0.924 44.298 45.100 0.204 0.000 0.942 149 G HN 0.790 nan 8.290 nan 0.000 0.510 150 S N -0.135 115.560 115.700 -0.009 0.000 2.523 150 S HA 0.375 4.845 4.470 -0.001 0.000 0.275 150 S C 0.392 174.957 174.600 -0.058 0.000 1.281 150 S CA -0.477 57.713 58.200 -0.018 0.000 1.050 150 S CB 1.572 64.761 63.200 -0.018 0.000 0.937 150 S HN 0.542 nan 8.310 nan 0.000 0.492 151 V N 4.754 124.651 119.914 -0.027 0.000 2.372 151 V HA 0.075 4.194 4.120 -0.001 0.000 0.261 151 V C 1.216 177.292 176.094 -0.029 0.000 1.055 151 V CA -0.250 62.029 62.300 -0.035 0.000 0.930 151 V CB 0.461 32.286 31.823 0.003 0.000 1.031 151 V HN 0.885 nan 8.190 nan 0.000 0.479 152 V N 1.663 121.549 119.914 -0.046 0.000 3.354 152 V HA 0.315 4.434 4.120 -0.001 0.000 0.258 152 V C 0.733 176.817 176.094 -0.016 0.000 1.159 152 V CA 0.722 63.004 62.300 -0.029 0.000 1.125 152 V CB 0.426 32.227 31.823 -0.037 0.000 0.774 152 V HN 0.680 nan 8.190 nan 0.000 0.464 153 S N -0.648 115.043 115.700 -0.014 0.000 2.543 153 S HA 0.815 5.284 4.470 -0.001 0.000 0.274 153 S C -1.050 173.563 174.600 0.022 0.000 1.149 153 S CA 0.161 58.363 58.200 0.003 0.000 0.866 153 S CB 1.679 64.879 63.200 -0.001 0.000 1.111 153 S HN 1.270 nan 8.310 nan 0.000 0.457 154 A N 2.126 124.968 122.820 0.037 0.000 2.449 154 A HA 0.931 5.250 4.320 -0.001 0.000 0.302 154 A C -0.631 177.002 177.584 0.082 0.000 1.048 154 A CA -0.440 51.635 52.037 0.063 0.000 0.708 154 A CB 1.679 20.708 19.000 0.048 0.000 1.274 154 A HN 1.578 nan 8.150 nan 0.000 0.410 155 S N -0.061 115.724 115.700 0.142 0.000 2.541 155 S HA 0.837 5.306 4.470 -0.001 0.000 0.271 155 S C -0.612 174.099 174.600 0.186 0.000 1.133 155 S CA -0.137 58.169 58.200 0.177 0.000 0.876 155 S CB 1.098 64.424 63.200 0.210 0.000 1.105 155 S HN 2.156 nan 8.310 nan 0.000 0.470 156 V N -0.798 119.184 119.914 0.114 0.000 3.040 156 V HA 0.733 4.853 4.120 -0.001 0.000 0.312 156 V C -0.240 175.891 176.094 0.063 0.000 1.115 156 V CA -1.289 61.033 62.300 0.036 0.000 0.998 156 V CB 1.765 33.594 31.823 0.010 0.000 1.042 156 V HN 1.174 nan 8.190 nan 0.000 0.433 157 R N 1.640 122.156 120.500 0.027 0.000 2.490 157 R HA 0.481 4.821 4.340 -0.001 0.000 0.278 157 R C 0.476 176.792 176.300 0.028 0.000 1.069 157 R CA 0.270 56.396 56.100 0.044 0.000 1.080 157 R CB 1.156 31.472 30.300 0.026 0.000 1.030 157 R HN 1.132 nan 8.270 nan 0.000 0.491 158 S N 1.699 117.417 115.700 0.029 0.000 2.546 158 S HA 0.205 4.675 4.470 -0.001 0.000 0.290 158 S C 1.015 175.625 174.600 0.016 0.000 1.262 158 S CA 0.109 58.322 58.200 0.021 0.000 1.083 158 S CB 0.940 64.152 63.200 0.019 0.000 0.859 158 S HN 0.977 nan 8.310 nan 0.000 0.495 159 G N 2.115 110.924 108.800 0.014 0.000 2.175 159 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.244 159 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.244 159 G C 0.697 175.603 174.900 0.010 0.000 0.982 159 G CA -0.027 45.080 45.100 0.012 0.000 0.641 159 G HN 1.606 nan 8.290 nan 0.000 0.527 160 A N -0.691 122.133 122.820 0.007 0.000 2.218 160 A HA 0.657 4.976 4.320 -0.001 0.000 0.209 160 A C 0.936 178.523 177.584 0.005 0.000 1.168 160 A CA 1.280 53.318 52.037 0.001 0.000 0.804 160 A CB 0.396 19.389 19.000 -0.012 0.000 0.834 160 A HN 1.025 nan 8.150 nan 0.000 0.482 161 V N 0.490 120.410 119.914 0.010 0.000 2.448 161 V HA 0.365 4.484 4.120 -0.001 0.000 0.295 161 V C -0.225 175.879 176.094 0.017 0.000 1.025 161 V CA -0.649 61.659 62.300 0.013 0.000 0.859 161 V CB 1.565 33.397 31.823 0.015 0.000 0.988 161 V HN 0.348 nan 8.190 nan 0.000 0.431 162 K N 3.624 124.036 120.400 0.021 0.000 2.521 162 K HA 0.435 4.755 4.320 -0.001 0.000 0.248 162 K C 0.038 176.655 176.600 0.030 0.000 0.978 162 K CA -0.322 55.980 56.287 0.025 0.000 0.947 162 K CB 0.546 33.064 32.500 0.030 0.000 1.165 162 K HN 0.784 nan 8.250 nan 0.000 0.445 163 E N 2.342 122.557 120.200 0.027 0.000 2.513 163 E HA -0.249 4.100 4.350 -0.001 0.000 0.257 163 E C 0.468 177.084 176.600 0.026 0.000 1.098 163 E CA 0.605 57.022 56.400 0.028 0.000 0.752 163 E CB -1.371 28.351 29.700 0.036 0.000 1.324 163 E HN 1.178 nan 8.360 nan 0.000 0.403 164 G N -1.425 107.388 108.800 0.023 0.000 2.199 164 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.254 164 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.254 164 G C 0.064 174.977 174.900 0.021 0.000 0.982 164 G CA 0.525 45.638 45.100 0.021 0.000 0.632 164 G HN 0.138 nan 8.290 nan 0.000 0.529 165 L N -0.161 121.075 121.223 0.023 0.000 2.313 165 L HA 0.804 5.144 4.340 -0.001 0.000 0.268 165 L C 0.506 177.386 176.870 0.017 0.000 1.010 165 L CA -1.293 53.559 54.840 0.020 0.000 0.814 165 L CB 1.170 43.241 42.059 0.021 0.000 1.304 165 L HN 0.138 nan 8.230 nan 0.000 0.441 166 L N 1.813 123.045 121.223 0.014 0.000 2.500 166 L HA 0.092 4.431 4.340 -0.001 0.000 0.272 166 L C 0.443 177.321 176.870 0.013 0.000 1.149 166 L CA 0.408 55.255 54.840 0.011 0.000 0.897 166 L CB -0.315 41.750 42.059 0.010 0.000 1.178 166 L HN 0.506 nan 8.230 nan 0.000 0.473 167 D N 4.323 124.731 120.400 0.013 0.000 2.598 167 D HA -0.052 4.588 4.640 -0.001 0.000 0.231 167 D C 1.499 177.810 176.300 0.017 0.000 1.127 167 D CA 0.410 54.420 54.000 0.017 0.000 1.126 167 D CB 0.334 41.144 40.800 0.017 0.000 1.124 167 D HN 0.564 nan 8.370 nan 0.000 0.485 168 V N 1.177 121.102 119.914 0.018 0.000 2.317 168 V HA -0.297 3.823 4.120 -0.001 0.000 0.251 168 V C 1.897 178.009 176.094 0.030 0.000 1.065 168 V CA 1.488 63.802 62.300 0.024 0.000 1.049 168 V CB -0.699 31.139 31.823 0.025 0.000 0.651 168 V HN 0.328 nan 8.190 nan 0.000 0.450 169 E N 0.776 120.994 120.200 0.031 0.000 2.130 169 E HA -0.222 4.128 4.350 -0.001 0.000 0.196 169 E C 2.401 179.018 176.600 0.029 0.000 0.998 169 E CA 1.839 58.259 56.400 0.034 0.000 0.806 169 E CB -0.257 29.461 29.700 0.030 0.000 0.738 169 E HN 0.751 nan 8.360 nan 0.000 0.459 170 S N 0.063 115.777 115.700 0.022 0.000 2.356 170 S HA -0.071 4.398 4.470 -0.001 0.000 0.219 170 S C 2.159 176.768 174.600 0.014 0.000 1.036 170 S CA 0.666 58.877 58.200 0.017 0.000 0.965 170 S CB -0.042 63.166 63.200 0.014 0.000 0.864 170 S HN 0.073 nan 8.310 nan 0.000 0.471 171 V N 2.071 121.992 119.914 0.012 0.000 2.427 171 V HA 0.025 4.144 4.120 -0.001 0.000 0.248 171 V C 0.646 176.747 176.094 0.011 0.000 1.051 171 V CA 1.288 63.592 62.300 0.007 0.000 1.048 171 V CB -1.091 30.733 31.823 0.003 0.000 0.666 171 V HN 0.604 nan 8.190 nan 0.000 0.456 172 K N -1.072 119.340 120.400 0.020 0.000 3.974 172 K HA -0.168 4.152 4.320 -0.001 0.000 0.280 172 K C -2.507 174.105 176.600 0.020 0.000 0.949 172 K CA -0.062 56.241 56.287 0.025 0.000 0.817 172 K CB -1.582 30.931 32.500 0.022 0.000 1.535 172 K HN 0.402 nan 8.250 nan 0.000 0.444 173 P HA -0.018 nan 4.420 nan 0.000 0.266 173 P C -0.039 177.287 177.300 0.044 0.000 1.195 173 P CA -0.250 62.869 63.100 0.031 0.000 0.768 173 P CB 0.674 32.397 31.700 0.039 0.000 0.838 174 V N 4.938 124.879 119.914 0.044 0.000 2.498 174 V HA 0.198 4.317 4.120 -0.001 0.000 0.279 174 V C 0.434 176.628 176.094 0.167 0.000 1.048 174 V CA 0.013 62.355 62.300 0.071 0.000 0.967 174 V CB 0.249 32.059 31.823 -0.022 0.000 0.988 174 V HN 0.326 nan 8.190 nan 0.000 0.473 175 L N 4.673 126.040 121.223 0.241 0.000 2.346 175 L HA 0.537 4.877 4.340 -0.001 0.000 0.276 175 L C -0.095 177.022 176.870 0.411 0.000 1.006 175 L CA -0.525 54.474 54.840 0.265 0.000 0.817 175 L CB 1.644 43.800 42.059 0.163 0.000 1.272 175 L HN 0.623 nan 8.230 nan 0.000 0.421 176 H N 1.535 120.739 119.070 0.223 0.000 2.527 176 H HA 0.289 4.844 4.556 -0.001 0.000 0.321 176 H C 0.013 175.309 175.328 -0.053 0.000 1.087 176 H CA -0.684 55.377 56.048 0.021 0.000 1.337 176 H CB 1.953 31.758 29.762 0.071 0.000 1.440 176 H HN 0.442 nan 8.280 nan 0.000 0.490 177 V N 3.565 123.376 119.914 -0.172 0.000 2.581 177 V HA 0.285 4.404 4.120 -0.001 0.000 0.240 177 V C 0.986 176.843 176.094 -0.394 0.000 1.054 177 V CA 0.951 63.129 62.300 -0.205 0.000 1.076 177 V CB 0.599 32.342 31.823 -0.133 0.000 0.748 177 V HN 1.009 nan 8.190 nan 0.000 0.474 178 G N -2.112 106.319 108.800 -0.614 0.000 2.386 178 G HA2 0.534 4.494 3.960 -0.001 0.000 0.302 178 G HA3 0.534 4.494 3.960 -0.001 0.000 0.302 178 G C 0.038 174.824 174.900 -0.191 0.000 1.629 178 G CA -0.120 44.653 45.100 -0.546 0.000 0.917 178 G HN 0.993 nan 8.290 nan 0.000 0.676 179 G N 1.246 110.074 108.800 0.047 0.000 2.622 179 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.307 179 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.307 179 G C 1.000 176.110 174.900 0.349 0.000 1.226 179 G CA 1.257 46.483 45.100 0.209 0.000 0.997 179 G HN 2.335 nan 8.290 nan 0.000 0.551 180 N N 0.043 118.852 118.700 0.182 0.000 2.273 180 N HA 0.321 5.061 4.740 -0.001 0.000 0.231 180 N C 0.151 175.628 175.510 -0.056 0.000 1.134 180 N CA -0.187 52.892 53.050 0.047 0.000 0.856 180 N CB 0.306 38.699 38.487 -0.157 0.000 1.068 180 N HN 0.538 nan 8.380 nan 0.000 0.510 181 K N 0.795 121.078 120.400 -0.196 0.000 2.185 181 K HA 0.353 4.672 4.320 -0.001 0.000 0.269 181 K C -1.295 175.087 176.600 -0.363 0.000 0.987 181 K CA -0.440 55.764 56.287 -0.138 0.000 0.865 181 K CB 1.169 33.616 32.500 -0.088 0.000 1.090 181 K HN -0.002 nan 8.250 nan 0.000 0.450 182 F N 0.155 120.148 119.950 0.073 0.000 2.664 182 F HA 0.541 5.067 4.527 -0.001 0.000 0.329 182 F C -0.443 175.379 175.800 0.036 0.000 1.090 182 F CA -1.101 56.954 58.000 0.092 0.000 0.978 182 F CB 1.482 40.519 39.000 0.061 0.000 1.378 182 F HN 0.019 nan 8.300 nan 0.000 0.495 183 V N 1.788 121.852 119.914 0.251 0.000 2.638 183 V HA 0.436 4.555 4.120 -0.001 0.000 0.306 183 V C -1.036 175.118 176.094 0.100 0.000 1.052 183 V CA -0.896 61.471 62.300 0.112 0.000 0.885 183 V CB 2.029 33.887 31.823 0.059 0.000 0.999 183 V HN 0.491 nan 8.190 nan 0.000 0.424 184 V N 3.706 123.644 119.914 0.040 0.000 2.385 184 V HA 0.389 4.508 4.120 -0.001 0.000 0.269 184 V C 1.161 177.262 176.094 0.012 0.000 1.043 184 V CA 0.037 62.353 62.300 0.028 0.000 0.906 184 V CB 1.325 33.154 31.823 0.010 0.000 0.995 184 V HN 1.014 nan 8.190 nan 0.000 0.467 185 G N 3.669 112.490 108.800 0.036 0.000 3.316 185 G HA2 0.182 4.142 3.960 -0.001 0.000 0.255 185 G HA3 0.182 4.142 3.960 -0.001 0.000 0.255 185 G C 0.398 175.335 174.900 0.063 0.000 0.880 185 G CA -0.193 44.931 45.100 0.041 0.000 1.956 185 G HN 0.879 nan 8.290 nan 0.000 0.634 186 D N -0.819 119.639 120.400 0.097 0.000 2.559 186 D HA 0.038 4.677 4.640 -0.001 0.000 0.234 186 D C -0.337 176.104 176.300 0.235 0.000 1.226 186 D CA -0.634 53.445 54.000 0.132 0.000 0.830 186 D CB 0.042 40.909 40.800 0.113 0.000 1.028 186 D HN 0.193 nan 8.370 nan 0.000 0.492 187 H N 0.343 119.415 119.070 0.004 0.000 2.628 187 H HA 0.352 4.907 4.556 -0.001 0.000 0.250 187 H C -0.429 174.889 175.328 -0.015 0.000 1.442 187 H CA -0.641 55.408 56.048 0.001 0.000 1.282 187 H CB 0.647 30.411 29.762 0.005 0.000 1.487 187 H HN -0.128 nan 8.280 nan 0.000 0.544 188 V N 3.864 123.783 119.914 0.009 0.000 2.508 188 V HA 0.246 4.366 4.120 -0.001 0.000 0.281 188 V C 0.596 176.649 176.094 -0.068 0.000 1.041 188 V CA -0.098 62.168 62.300 -0.057 0.000 1.016 188 V CB 0.651 32.438 31.823 -0.059 0.000 0.984 188 V HN 0.539 nan 8.190 nan 0.000 0.478 189 R N 3.191 123.619 120.500 -0.120 0.000 2.502 189 R HA 0.380 4.719 4.340 -0.001 0.000 0.298 189 R C -1.109 175.120 176.300 -0.118 0.000 1.018 189 R CA -0.713 55.359 56.100 -0.048 0.000 0.899 189 R CB 1.317 31.616 30.300 -0.002 0.000 1.181 189 R HN 0.846 nan 8.270 nan 0.000 0.444 190 H N 0.545 119.619 119.070 0.006 0.000 2.505 190 H HA 0.275 4.831 4.556 -0.001 0.000 0.351 190 H C 0.016 175.348 175.328 0.007 0.000 1.151 190 H CA -0.294 55.758 56.048 0.007 0.000 1.339 190 H CB 1.483 31.248 29.762 0.004 0.000 1.483 190 H HN 0.082 nan 8.280 nan 0.000 0.558 191 V N 3.585 123.570 119.914 0.119 0.000 2.320 191 V HA 0.181 4.301 4.120 -0.001 0.000 0.265 191 V C 0.147 176.283 176.094 0.070 0.000 1.048 191 V CA -0.048 62.294 62.300 0.070 0.000 0.865 191 V CB -0.201 31.647 31.823 0.041 0.000 1.043 191 V HN 0.775 nan 8.190 nan 0.000 0.474 192 E N 0.000 120.230 120.200 0.050 0.000 2.725 192 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 192 E CA 0.000 56.423 56.400 0.039 0.000 0.976 192 E CB 0.000 29.718 29.700 0.031 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440