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 3pxp_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXERAAFGKL VQALRREHRD EKGRVWTQEV LAERTQLPKR TIERIENGSL DATA SEQUENCE AHLDADILLR LADALELTIG ERREFFFAAT GIIEQKSATY KRSPEESLQY DATA SEQUENCE LIDXIRNXNV PAFVTDQYVN IIAANXITIR FFNIPXELIE TAPLLPHGYN DATA SEQUENCE LXRVVFGTEY DFRRVVGTXW DEVARHNXQL FRAISLRVRA DGYFVELLDN DATA SEQUENCE LXQYREFKRF WERAHLETED TSAENFWYQY THPVYGLLSY VSSRSQIPTS DATA SEQUENCE XGLLSXHTYI PLSPATTDLF AKLSTVANQD VIRLAPWPR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 0 G C 0.000 174.764 174.900 -0.226 0.000 0.946 0 G CA 0.000 44.776 45.100 -0.541 0.000 0.502 3 R N 0.462 120.970 120.500 0.013 0.000 2.103 3 R HA -0.099 4.249 4.340 0.012 0.000 0.242 3 R C 1.853 178.214 176.300 0.101 0.000 1.142 3 R CA 1.912 58.044 56.100 0.053 0.000 0.960 3 R CB -0.804 29.502 30.300 0.009 0.000 0.858 3 R HN 0.588 nan 8.270 nan 0.000 0.439 4 A N 0.853 123.710 122.820 0.061 0.000 1.898 4 A HA -0.015 4.312 4.320 0.012 0.000 0.216 4 A C 2.375 179.996 177.584 0.061 0.000 1.181 4 A CA 1.728 53.798 52.037 0.055 0.000 0.620 4 A CB -0.540 18.481 19.000 0.034 0.000 0.819 4 A HN 0.341 nan 8.150 nan 0.000 0.442 5 A N -1.363 121.497 122.820 0.067 0.000 1.930 5 A HA -0.005 4.323 4.320 0.012 0.000 0.217 5 A C 2.026 179.657 177.584 0.078 0.000 1.175 5 A CA 1.518 53.593 52.037 0.064 0.000 0.627 5 A CB -0.667 18.369 19.000 0.060 0.000 0.815 5 A HN 0.632 nan 8.150 nan 0.000 0.443 6 F N 1.198 121.135 119.950 -0.022 0.000 2.146 6 F HA 0.014 4.546 4.527 0.009 0.000 0.298 6 F C 2.294 178.099 175.800 0.009 0.000 1.096 6 F CA 1.337 59.318 58.000 -0.033 0.000 1.275 6 F CB -0.665 38.285 39.000 -0.083 0.000 1.008 6 F HN 0.204 nan 8.300 nan 0.000 0.480 7 G N 0.253 109.068 108.800 0.025 0.000 2.442 7 G HA2 -0.267 3.701 3.960 0.012 0.000 0.219 7 G HA3 -0.267 3.701 3.960 0.012 0.000 0.219 7 G C 1.763 176.623 174.900 -0.066 0.000 1.141 7 G CA 0.792 45.877 45.100 -0.025 0.000 0.763 7 G HN 0.333 nan 8.290 nan 0.000 0.554 8 K N -0.488 119.890 120.400 -0.037 0.000 2.211 8 K HA 0.045 4.373 4.320 0.012 0.000 0.203 8 K C 2.332 178.904 176.600 -0.047 0.000 1.050 8 K CA 0.670 56.946 56.287 -0.019 0.000 0.945 8 K CB -0.174 32.333 32.500 0.011 0.000 0.732 8 K HN 0.310 nan 8.250 nan 0.000 0.451 9 L N 0.920 122.074 121.223 -0.116 0.000 2.027 9 L HA -0.129 4.218 4.340 0.012 0.000 0.206 9 L C 1.991 178.783 176.870 -0.131 0.000 1.074 9 L CA 1.439 56.201 54.840 -0.129 0.000 0.745 9 L CB -0.373 41.576 42.059 -0.184 0.000 0.898 9 L HN -0.159 nan 8.230 nan 0.000 0.433 10 V N -0.008 119.764 119.914 -0.238 0.000 2.287 10 V HA -0.355 3.772 4.120 0.012 0.000 0.248 10 V C 2.639 178.725 176.094 -0.014 0.000 1.053 10 V CA 2.163 64.400 62.300 -0.104 0.000 1.027 10 V CB -0.827 30.922 31.823 -0.124 0.000 0.646 10 V HN 0.680 nan 8.190 nan 0.000 0.447 11 Q N -0.106 119.686 119.800 -0.013 0.000 2.061 11 Q HA -0.242 4.105 4.340 0.012 0.000 0.204 11 Q C 2.270 178.294 176.000 0.041 0.000 0.984 11 Q CA 2.181 58.000 55.803 0.027 0.000 0.846 11 Q CB -0.296 28.456 28.738 0.023 0.000 0.902 11 Q HN 0.632 nan 8.270 nan 0.000 0.421 12 A N 0.681 123.518 122.820 0.028 0.000 1.902 12 A HA -0.154 4.174 4.320 0.012 0.000 0.217 12 A C 2.068 179.688 177.584 0.059 0.000 1.181 12 A CA 1.251 53.317 52.037 0.049 0.000 0.623 12 A CB -0.694 18.334 19.000 0.047 0.000 0.818 12 A HN 0.451 nan 8.150 nan 0.000 0.443 13 L N -1.060 120.188 121.223 0.041 0.000 2.046 13 L HA -0.176 4.171 4.340 0.012 0.000 0.208 13 L C 2.786 179.717 176.870 0.102 0.000 1.077 13 L CA 1.765 56.634 54.840 0.048 0.000 0.747 13 L CB -0.478 41.572 42.059 -0.014 0.000 0.896 13 L HN 0.495 nan 8.230 nan 0.000 0.432 14 R N 0.232 120.788 120.500 0.094 0.000 2.091 14 R HA -0.147 4.201 4.340 0.012 0.000 0.238 14 R C 2.369 178.741 176.300 0.120 0.000 1.136 14 R CA 1.267 57.450 56.100 0.138 0.000 0.959 14 R CB -0.091 30.313 30.300 0.173 0.000 0.856 14 R HN 0.195 nan 8.270 nan 0.000 0.437 15 R N 0.650 121.205 120.500 0.093 0.000 2.285 15 R HA -0.084 4.264 4.340 0.012 0.000 0.213 15 R C 1.471 177.779 176.300 0.013 0.000 1.068 15 R CA 1.014 57.152 56.100 0.064 0.000 1.004 15 R CB -0.029 30.304 30.300 0.056 0.000 0.873 15 R HN 0.514 nan 8.270 nan 0.000 0.467 16 E N -0.724 119.477 120.200 0.002 0.000 2.435 16 E HA -0.014 4.343 4.350 0.012 0.000 0.195 16 E C 0.056 176.509 176.600 -0.246 0.000 1.029 16 E CA 0.266 56.624 56.400 -0.071 0.000 0.865 16 E CB 0.191 29.903 29.700 0.020 0.000 0.833 16 E HN 0.371 nan 8.360 nan 0.000 0.510 17 H N 0.511 119.357 119.070 -0.373 0.000 2.483 17 H HA 0.379 4.942 4.556 0.012 0.000 0.338 17 H C 0.138 175.200 175.328 -0.444 0.000 1.152 17 H CA -0.397 55.238 56.048 -0.688 0.000 1.264 17 H CB 1.001 29.662 29.762 -1.836 0.000 1.510 17 H HN -0.135 nan 8.280 nan 0.000 0.530 18 R N 1.955 122.372 120.500 -0.137 0.000 2.621 18 R HA 0.160 4.507 4.340 0.012 0.000 0.292 18 R C -0.465 176.008 176.300 0.289 0.000 0.969 18 R CA -0.879 55.280 56.100 0.099 0.000 0.887 18 R CB 1.646 31.975 30.300 0.048 0.000 1.180 18 R HN 0.754 nan 8.270 nan 0.000 0.450 19 D N 0.953 121.587 120.400 0.390 0.000 2.447 19 D HA 0.139 4.786 4.640 0.012 0.000 0.265 19 D C 1.290 177.700 176.300 0.183 0.000 1.250 19 D CA -0.028 54.175 54.000 0.337 0.000 1.046 19 D CB 0.241 41.171 40.800 0.217 0.000 1.095 19 D HN 0.494 nan 8.370 nan 0.000 0.555 20 E N -0.903 119.375 120.200 0.132 0.000 2.160 20 E HA -0.173 4.185 4.350 0.012 0.000 0.195 20 E C 1.878 178.518 176.600 0.068 0.000 0.991 20 E CA 1.710 58.163 56.400 0.088 0.000 0.810 20 E CB -0.856 28.883 29.700 0.064 0.000 0.742 20 E HN 0.302 nan 8.360 nan 0.000 0.466 21 K N -1.287 119.153 120.400 0.066 0.000 2.458 21 K HA 0.403 4.731 4.320 0.012 0.000 0.194 21 K C 1.691 178.322 176.600 0.053 0.000 1.024 21 K CA 0.313 56.630 56.287 0.050 0.000 1.108 21 K CB -0.262 32.263 32.500 0.041 0.000 0.846 21 K HN 1.212 nan 8.250 nan 0.000 0.518 22 G N 2.090 110.931 108.800 0.069 0.000 2.155 22 G HA2 -0.317 3.650 3.960 0.012 0.000 0.257 22 G HA3 -0.317 3.650 3.960 0.012 0.000 0.257 22 G C -0.016 174.925 174.900 0.068 0.000 0.983 22 G CA 0.168 45.304 45.100 0.060 0.000 0.676 22 G HN 0.476 nan 8.290 nan 0.000 0.528 23 R N -0.030 120.527 120.500 0.094 0.000 2.357 23 R HA 0.478 4.826 4.340 0.012 0.000 0.296 23 R C 0.552 176.948 176.300 0.161 0.000 1.052 23 R CA -0.728 55.433 56.100 0.101 0.000 0.988 23 R CB 1.585 31.937 30.300 0.087 0.000 1.025 23 R HN 0.081 nan 8.270 nan 0.000 0.469 24 V N 2.941 122.934 119.914 0.131 0.000 2.694 24 V HA -0.105 4.023 4.120 0.012 0.000 0.306 24 V C 0.260 176.524 176.094 0.282 0.000 1.054 24 V CA 0.079 62.474 62.300 0.159 0.000 1.161 24 V CB -0.094 31.785 31.823 0.094 0.000 0.916 24 V HN 0.569 nan 8.190 nan 0.000 0.490 25 W N 4.159 125.491 121.300 0.053 0.000 2.264 25 W HA 0.309 4.974 4.660 0.008 0.000 0.331 25 W C 1.025 177.555 176.519 0.019 0.000 1.364 25 W CA -0.385 56.977 57.345 0.029 0.000 1.253 25 W CB -0.248 29.221 29.460 0.016 0.000 1.215 25 W HN 0.806 nan 8.180 nan 0.000 0.561 26 T N -0.336 114.326 114.554 0.180 0.000 2.862 26 T HA 0.199 4.556 4.350 0.012 0.000 0.276 26 T C 0.970 175.712 174.700 0.070 0.000 0.974 26 T CA -0.542 61.616 62.100 0.097 0.000 0.966 26 T CB 1.078 69.971 68.868 0.043 0.000 1.072 26 T HN 0.523 nan 8.240 nan 0.000 0.538 27 Q N -0.058 119.772 119.800 0.050 0.000 2.124 27 Q HA -0.153 4.194 4.340 0.012 0.000 0.202 27 Q C 2.160 178.157 176.000 -0.005 0.000 0.977 27 Q CA 1.730 57.554 55.803 0.035 0.000 0.850 27 Q CB -0.215 28.544 28.738 0.034 0.000 0.901 27 Q HN 0.743 nan 8.270 nan 0.000 0.429 28 E N 0.046 120.233 120.200 -0.022 0.000 2.085 28 E HA -0.159 4.199 4.350 0.012 0.000 0.194 28 E C 2.028 178.562 176.600 -0.111 0.000 0.994 28 E CA 1.224 57.593 56.400 -0.051 0.000 0.801 28 E CB -0.167 29.507 29.700 -0.043 0.000 0.743 28 E HN 0.086 nan 8.360 nan 0.000 0.453 29 V N 0.659 120.475 119.914 -0.162 0.000 2.307 29 V HA -0.207 3.920 4.120 0.012 0.000 0.245 29 V C 2.183 178.021 176.094 -0.426 0.000 1.045 29 V CA 1.437 63.525 62.300 -0.353 0.000 1.024 29 V CB -0.422 31.096 31.823 -0.508 0.000 0.651 29 V HN 0.222 nan 8.190 nan 0.000 0.449 30 L N 0.849 121.926 121.223 -0.243 0.000 2.046 30 L HA -0.072 4.275 4.340 0.012 0.000 0.208 30 L C 2.455 179.262 176.870 -0.105 0.000 1.077 30 L CA 2.284 57.040 54.840 -0.140 0.000 0.747 30 L CB -0.974 41.122 42.059 0.061 0.000 0.896 30 L HN 0.228 nan 8.230 nan 0.000 0.432 31 A N -0.468 122.307 122.820 -0.075 0.000 1.883 31 A HA -0.275 4.052 4.320 0.012 0.000 0.217 31 A C 2.225 179.765 177.584 -0.073 0.000 1.186 31 A CA 1.850 53.858 52.037 -0.048 0.000 0.624 31 A CB -0.785 18.195 19.000 -0.033 0.000 0.822 31 A HN 0.596 nan 8.150 nan 0.000 0.444 32 E N 0.142 120.271 120.200 -0.119 0.000 2.031 32 E HA -0.202 4.155 4.350 0.012 0.000 0.193 32 E C 2.060 178.578 176.600 -0.137 0.000 0.994 32 E CA 1.601 57.925 56.400 -0.127 0.000 0.800 32 E CB -0.286 29.319 29.700 -0.159 0.000 0.752 32 E HN 0.417 nan 8.360 nan 0.000 0.447 33 R N -0.073 120.300 120.500 -0.211 0.000 2.120 33 R HA -0.041 4.306 4.340 0.012 0.000 0.234 33 R C 2.480 178.732 176.300 -0.079 0.000 1.123 33 R CA 1.742 57.731 56.100 -0.186 0.000 0.975 33 R CB -1.205 28.900 30.300 -0.325 0.000 0.866 33 R HN 0.573 nan 8.270 nan 0.000 0.446 34 T N -2.043 112.480 114.554 -0.053 0.000 3.067 34 T HA 0.006 4.363 4.350 0.012 0.000 0.257 34 T C 0.644 175.346 174.700 0.003 0.000 1.105 34 T CA -0.130 61.971 62.100 0.001 0.000 1.104 34 T CB 0.166 69.051 68.868 0.029 0.000 0.925 34 T HN 0.065 nan 8.240 nan 0.000 0.498 35 Q N 0.523 120.312 119.800 -0.017 0.000 2.487 35 Q HA -0.101 4.246 4.340 0.012 0.000 0.279 35 Q C -0.610 175.391 176.000 0.002 0.000 1.228 35 Q CA 0.433 56.229 55.803 -0.012 0.000 0.873 35 Q CB -2.278 26.457 28.738 -0.006 0.000 1.260 35 Q HN 0.636 nan 8.270 nan 0.000 0.471 36 L N 0.285 121.511 121.223 0.004 0.000 2.330 36 L HA 0.554 4.901 4.340 0.012 0.000 0.271 36 L C -1.893 174.982 176.870 0.009 0.000 1.013 36 L CA -2.165 52.685 54.840 0.017 0.000 0.816 36 L CB 1.189 43.269 42.059 0.035 0.000 1.287 36 L HN -0.158 nan 8.230 nan 0.000 0.435 37 P HA 0.059 nan 4.420 nan 0.000 0.271 37 P C 0.054 177.361 177.300 0.012 0.000 1.218 37 P CA -0.389 62.717 63.100 0.009 0.000 0.780 37 P CB 0.747 32.454 31.700 0.013 0.000 0.901 38 K N 3.192 123.595 120.400 0.005 0.000 2.103 38 K HA -0.212 4.116 4.320 0.012 0.000 0.207 38 K C 1.868 178.479 176.600 0.018 0.000 1.048 38 K CA 1.464 57.755 56.287 0.008 0.000 0.930 38 K CB -0.037 32.464 32.500 0.001 0.000 0.716 38 K HN 0.405 nan 8.250 nan 0.000 0.444 39 R N -0.368 120.143 120.500 0.018 0.000 2.152 39 R HA -0.065 4.282 4.340 0.012 0.000 0.232 39 R C 1.649 177.967 176.300 0.030 0.000 1.117 39 R CA 1.652 57.765 56.100 0.022 0.000 0.981 39 R CB -0.678 29.633 30.300 0.018 0.000 0.870 39 R HN 0.030 nan 8.270 nan 0.000 0.451 40 T N 1.883 116.458 114.554 0.034 0.000 2.812 40 T HA 0.025 4.382 4.350 0.012 0.000 0.264 40 T C 1.949 176.684 174.700 0.059 0.000 1.042 40 T CA 1.010 63.138 62.100 0.046 0.000 1.140 40 T CB -0.024 68.872 68.868 0.047 0.000 0.870 40 T HN 0.081 nan 8.240 nan 0.000 0.445 41 I N 1.474 122.076 120.570 0.054 0.000 2.226 41 I HA -0.105 4.073 4.170 0.012 0.000 0.245 41 I C 2.503 178.655 176.117 0.059 0.000 1.100 41 I CA 1.346 62.684 61.300 0.063 0.000 1.374 41 I CB -1.137 36.893 38.000 0.050 0.000 1.057 41 I HN 0.381 nan 8.210 nan 0.000 0.413 42 E N 0.828 121.055 120.200 0.046 0.000 2.058 42 E HA -0.223 4.135 4.350 0.012 0.000 0.194 42 E C 2.405 179.031 176.600 0.044 0.000 0.997 42 E CA 1.245 57.669 56.400 0.040 0.000 0.801 42 E CB 0.078 29.797 29.700 0.031 0.000 0.746 42 E HN 0.380 nan 8.360 nan 0.000 0.450 43 R N -0.064 120.464 120.500 0.047 0.000 2.092 43 R HA -0.076 4.271 4.340 0.012 0.000 0.231 43 R C 2.433 178.772 176.300 0.065 0.000 1.119 43 R CA 1.090 57.219 56.100 0.048 0.000 0.970 43 R CB -0.204 30.122 30.300 0.043 0.000 0.864 43 R HN 0.241 nan 8.270 nan 0.000 0.440 44 I N 0.912 121.533 120.570 0.085 0.000 2.179 44 I HA -0.264 3.913 4.170 0.012 0.000 0.242 44 I C 2.063 178.243 176.117 0.105 0.000 1.088 44 I CA 1.492 62.868 61.300 0.126 0.000 1.357 44 I CB -0.201 37.896 38.000 0.162 0.000 1.051 44 I HN 0.200 nan 8.210 nan 0.000 0.409 45 E N 0.528 120.770 120.200 0.071 0.000 2.150 45 E HA -0.167 4.190 4.350 0.012 0.000 0.193 45 E C 1.491 178.117 176.600 0.042 0.000 0.985 45 E CA 0.822 57.248 56.400 0.045 0.000 0.814 45 E CB -0.096 29.628 29.700 0.041 0.000 0.752 45 E HN 0.475 nan 8.360 nan 0.000 0.466 46 N N -0.288 118.440 118.700 0.046 0.000 2.422 46 N HA -0.007 4.740 4.740 0.012 0.000 0.181 46 N C 0.912 176.446 175.510 0.041 0.000 1.080 46 N CA 0.930 54.003 53.050 0.038 0.000 0.893 46 N CB 0.806 39.312 38.487 0.032 0.000 0.973 46 N HN 0.234 nan 8.380 nan 0.000 0.456 47 G N 0.577 109.411 108.800 0.057 0.000 2.176 47 G HA2 -0.288 3.680 3.960 0.012 0.000 0.252 47 G HA3 -0.288 3.680 3.960 0.012 0.000 0.252 47 G C 0.606 175.526 174.900 0.033 0.000 1.024 47 G CA 0.794 45.929 45.100 0.059 0.000 0.755 47 G HN 0.479 nan 8.290 nan 0.000 0.507 48 S N -1.662 114.056 115.700 0.030 0.000 2.572 48 S HA 0.555 5.033 4.470 0.012 0.000 0.228 48 S C 0.435 175.041 174.600 0.010 0.000 0.963 48 S CA -0.025 58.184 58.200 0.015 0.000 0.939 48 S CB 0.674 63.884 63.200 0.017 0.000 0.804 48 S HN 0.852 nan 8.310 nan 0.000 0.480 49 L N 2.183 123.417 121.223 0.018 0.000 2.283 49 L HA 0.734 5.081 4.340 0.012 0.000 0.281 49 L C 1.037 177.889 176.870 -0.030 0.000 1.033 49 L CA -0.258 54.589 54.840 0.013 0.000 0.848 49 L CB 0.657 42.744 42.059 0.046 0.000 1.226 49 L HN 0.180 nan 8.230 nan 0.000 0.429 50 A N 3.795 126.562 122.820 -0.089 0.000 1.908 50 A HA -0.093 4.235 4.320 0.012 0.000 0.218 50 A C 0.734 178.113 177.584 -0.341 0.000 1.181 50 A CA 1.233 53.130 52.037 -0.234 0.000 0.627 50 A CB -0.512 18.299 19.000 -0.315 0.000 0.818 50 A HN 0.694 nan 8.150 nan 0.000 0.445 51 H N -1.086 117.968 119.070 -0.026 0.000 2.476 51 H HA 0.511 5.076 4.556 0.015 0.000 0.328 51 H C -1.106 174.199 175.328 -0.038 0.000 1.073 51 H CA -0.600 55.425 56.048 -0.038 0.000 1.229 51 H CB 1.049 30.793 29.762 -0.029 0.000 1.432 51 H HN 0.175 nan 8.280 nan 0.000 0.477 52 L N 4.252 125.505 121.223 0.050 0.000 2.321 52 L HA 0.158 4.505 4.340 0.012 0.000 0.272 52 L C 0.113 176.979 176.870 -0.007 0.000 1.050 52 L CA -0.707 54.130 54.840 -0.005 0.000 0.893 52 L CB 0.451 42.437 42.059 -0.121 0.000 1.272 52 L HN 0.448 nan 8.230 nan 0.000 0.435 53 D N 1.821 122.232 120.400 0.018 0.000 2.506 53 D HA -0.028 4.619 4.640 0.012 0.000 0.234 53 D C 1.090 177.380 176.300 -0.016 0.000 1.143 53 D CA 0.324 54.321 54.000 -0.005 0.000 0.871 53 D CB 1.611 42.414 40.800 0.004 0.000 1.190 53 D HN 0.576 nan 8.370 nan 0.000 0.459 54 A N 2.888 125.679 122.820 -0.048 0.000 1.948 54 A HA -0.261 4.066 4.320 0.012 0.000 0.220 54 A C 1.822 179.379 177.584 -0.045 0.000 1.177 54 A CA 2.034 54.021 52.037 -0.084 0.000 0.636 54 A CB -0.328 18.607 19.000 -0.109 0.000 0.815 54 A HN 0.653 nan 8.150 nan 0.000 0.449 55 D N -0.448 119.945 120.400 -0.012 0.000 2.117 55 D HA -0.136 4.512 4.640 0.012 0.000 0.197 55 D C 1.784 178.122 176.300 0.063 0.000 0.987 55 D CA 1.237 55.249 54.000 0.018 0.000 0.829 55 D CB -0.087 40.721 40.800 0.014 0.000 0.961 55 D HN 0.298 nan 8.370 nan 0.000 0.460 56 I N 0.526 121.141 120.570 0.074 0.000 2.163 56 I HA -0.232 3.946 4.170 0.012 0.000 0.243 56 I C 2.446 178.685 176.117 0.203 0.000 1.085 56 I CA 0.984 62.356 61.300 0.119 0.000 1.347 56 I CB -1.106 36.958 38.000 0.107 0.000 1.044 56 I HN 0.226 nan 8.210 nan 0.000 0.408 57 L N -0.117 121.236 121.223 0.216 0.000 2.046 57 L HA -0.205 4.143 4.340 0.012 0.000 0.208 57 L C 2.650 179.855 176.870 0.559 0.000 1.077 57 L CA 1.124 56.213 54.840 0.414 0.000 0.747 57 L CB -0.552 41.675 42.059 0.281 0.000 0.896 57 L HN 0.192 nan 8.230 nan 0.000 0.432 58 L N -0.730 120.673 121.223 0.300 0.000 2.056 58 L HA -0.183 4.165 4.340 0.012 0.000 0.207 58 L C 2.851 179.871 176.870 0.250 0.000 1.078 58 L CA 1.216 56.230 54.840 0.289 0.000 0.749 58 L CB -0.442 41.680 42.059 0.104 0.000 0.901 58 L HN 0.179 nan 8.230 nan 0.000 0.433 59 R N -0.167 120.445 120.500 0.187 0.000 2.096 59 R HA -0.135 4.212 4.340 0.012 0.000 0.235 59 R C 2.287 178.675 176.300 0.148 0.000 1.127 59 R CA 1.190 57.373 56.100 0.138 0.000 0.968 59 R CB -0.355 30.009 30.300 0.107 0.000 0.861 59 R HN 0.329 nan 8.270 nan 0.000 0.440 60 L N -0.129 121.226 121.223 0.220 0.000 2.027 60 L HA -0.122 4.225 4.340 0.012 0.000 0.206 60 L C 2.677 179.568 176.870 0.034 0.000 1.074 60 L CA 1.215 56.173 54.840 0.197 0.000 0.745 60 L CB -0.547 41.757 42.059 0.407 0.000 0.898 60 L HN 0.229 nan 8.230 nan 0.000 0.433 61 A N -0.183 122.682 122.820 0.074 0.000 1.933 61 A HA -0.226 4.102 4.320 0.012 0.000 0.218 61 A C 1.879 179.433 177.584 -0.050 0.000 1.175 61 A CA 1.993 53.938 52.037 -0.153 0.000 0.628 61 A CB -0.490 18.526 19.000 0.026 0.000 0.814 61 A HN 0.362 nan 8.150 nan 0.000 0.444 62 D N 0.112 120.551 120.400 0.065 0.000 2.084 62 D HA -0.021 4.626 4.640 0.012 0.000 0.196 62 D C 2.274 178.599 176.300 0.043 0.000 0.985 62 D CA 1.675 55.714 54.000 0.064 0.000 0.826 62 D CB -0.571 40.282 40.800 0.088 0.000 0.978 62 D HN 0.398 nan 8.370 nan 0.000 0.456 63 A N 0.517 123.367 122.820 0.049 0.000 1.933 63 A HA -0.076 4.251 4.320 0.012 0.000 0.218 63 A C 2.228 179.864 177.584 0.088 0.000 1.175 63 A CA 0.830 52.911 52.037 0.074 0.000 0.628 63 A CB -0.717 18.321 19.000 0.063 0.000 0.814 63 A HN 0.222 nan 8.150 nan 0.000 0.444 64 L N -0.663 120.545 121.223 -0.024 0.000 2.610 64 L HA 0.009 4.357 4.340 0.012 0.000 0.232 64 L C 0.036 176.867 176.870 -0.065 0.000 1.149 64 L CA 0.293 55.056 54.840 -0.128 0.000 0.872 64 L CB -0.543 41.411 42.059 -0.174 0.000 0.992 64 L HN 0.461 nan 8.230 nan 0.000 0.447 65 E N 0.589 120.744 120.200 -0.075 0.000 2.297 65 E HA -0.218 4.139 4.350 0.012 0.000 0.228 65 E C -0.266 176.252 176.600 -0.137 0.000 1.213 65 E CA 0.006 56.333 56.400 -0.122 0.000 0.712 65 E CB -1.594 27.888 29.700 -0.363 0.000 1.202 65 E HN 0.448 nan 8.360 nan 0.000 0.376 66 L N 0.883 122.017 121.223 -0.148 0.000 2.439 66 L HA 0.146 4.494 4.340 0.012 0.000 0.269 66 L C 1.627 178.428 176.870 -0.115 0.000 1.179 66 L CA 0.270 54.994 54.840 -0.192 0.000 0.828 66 L CB 0.274 42.155 42.059 -0.296 0.000 1.106 66 L HN 0.196 nan 8.230 nan 0.000 0.467 67 T N -1.281 113.193 114.554 -0.135 0.000 2.766 67 T HA 0.211 4.569 4.350 0.012 0.000 0.295 67 T C 1.321 175.982 174.700 -0.066 0.000 1.024 67 T CA -0.535 61.514 62.100 -0.086 0.000 1.018 67 T CB 0.854 69.655 68.868 -0.112 0.000 1.002 67 T HN 0.411 nan 8.240 nan 0.000 0.532 68 I N 1.397 121.950 120.570 -0.028 0.000 2.151 68 I HA -0.063 4.114 4.170 0.012 0.000 0.243 68 I C 2.866 178.977 176.117 -0.010 0.000 1.080 68 I CA 1.982 63.281 61.300 -0.001 0.000 1.339 68 I CB -0.939 37.074 38.000 0.021 0.000 1.039 68 I HN 0.946 nan 8.210 nan 0.000 0.409 69 G N -0.178 108.610 108.800 -0.019 0.000 2.422 69 G HA2 -0.218 3.750 3.960 0.012 0.000 0.218 69 G HA3 -0.218 3.750 3.960 0.012 0.000 0.218 69 G C 1.566 176.443 174.900 -0.038 0.000 1.146 69 G CA 0.633 45.722 45.100 -0.018 0.000 0.769 69 G HN 0.420 nan 8.290 nan 0.000 0.547 70 E N -0.020 120.133 120.200 -0.078 0.000 2.107 70 E HA -0.036 4.322 4.350 0.012 0.000 0.191 70 E C 2.765 179.292 176.600 -0.122 0.000 0.982 70 E CA 0.291 56.630 56.400 -0.102 0.000 0.809 70 E CB -0.039 29.564 29.700 -0.162 0.000 0.756 70 E HN 0.335 nan 8.360 nan 0.000 0.459 71 R N 0.536 120.924 120.500 -0.188 0.000 2.083 71 R HA -0.136 4.212 4.340 0.012 0.000 0.237 71 R C 2.502 178.589 176.300 -0.354 0.000 1.137 71 R CA 1.419 57.272 56.100 -0.412 0.000 0.951 71 R CB -0.291 29.862 30.300 -0.245 0.000 0.851 71 R HN 0.052 nan 8.270 nan 0.000 0.434 72 R N 0.946 121.424 120.500 -0.035 0.000 2.083 72 R HA -0.172 4.175 4.340 0.012 0.000 0.237 72 R C 1.779 178.163 176.300 0.140 0.000 1.137 72 R CA 1.697 57.861 56.100 0.108 0.000 0.951 72 R CB -0.007 30.335 30.300 0.070 0.000 0.851 72 R HN 0.166 nan 8.270 nan 0.000 0.434 73 E N -0.162 120.097 120.200 0.098 0.000 2.107 73 E HA -0.177 4.180 4.350 0.012 0.000 0.191 73 E C 1.696 178.433 176.600 0.228 0.000 0.982 73 E CA 0.875 57.372 56.400 0.163 0.000 0.809 73 E CB -0.336 29.420 29.700 0.093 0.000 0.756 73 E HN 0.352 nan 8.360 nan 0.000 0.459 74 F N 0.766 120.704 119.950 -0.019 0.000 2.113 74 F HA -0.170 4.363 4.527 0.010 0.000 0.297 74 F C 1.920 177.818 175.800 0.162 0.000 1.103 74 F CA 1.074 59.090 58.000 0.026 0.000 1.248 74 F CB -0.175 38.726 39.000 -0.165 0.000 0.999 74 F HN -0.136 nan 8.300 nan 0.000 0.475 75 F N -0.631 119.454 119.950 0.225 0.000 2.186 75 F HA -0.112 4.422 4.527 0.011 0.000 0.299 75 F C 2.265 178.076 175.800 0.019 0.000 1.090 75 F CA 0.861 58.896 58.000 0.057 0.000 1.307 75 F CB -1.704 37.380 39.000 0.141 0.000 1.019 75 F HN 0.064 nan 8.300 nan 0.000 0.489 76 F N 0.906 120.941 119.950 0.142 0.000 2.186 76 F HA -0.016 4.520 4.527 0.015 0.000 0.299 76 F C 2.295 178.094 175.800 -0.002 0.000 1.090 76 F CA 1.004 59.039 58.000 0.058 0.000 1.307 76 F CB -0.674 38.365 39.000 0.065 0.000 1.019 76 F HN -0.082 nan 8.300 nan 0.000 0.489 77 A N -0.008 122.792 122.820 -0.034 0.000 2.019 77 A HA 0.028 4.356 4.320 0.012 0.000 0.219 77 A C 2.340 179.749 177.584 -0.292 0.000 1.164 77 A CA 1.578 53.555 52.037 -0.101 0.000 0.644 77 A CB -1.310 17.776 19.000 0.144 0.000 0.805 77 A HN 0.456 nan 8.150 nan 0.000 0.449 78 A N -0.766 121.743 122.820 -0.519 0.000 1.903 78 A HA 0.058 4.386 4.320 0.012 0.000 0.213 78 A C 2.292 179.568 177.584 -0.514 0.000 1.185 78 A CA 2.094 53.565 52.037 -0.943 0.000 0.628 78 A CB -0.700 17.619 19.000 -1.136 0.000 0.830 78 A HN 0.717 nan 8.150 nan 0.000 0.446 79 T N -3.307 111.052 114.554 -0.325 0.000 2.990 79 T HA 0.347 4.705 4.350 0.012 0.000 0.250 79 T C 1.104 175.668 174.700 -0.227 0.000 1.041 79 T CA 0.522 62.492 62.100 -0.217 0.000 1.010 79 T CB -0.394 68.409 68.868 -0.108 0.000 1.003 79 T HN 0.519 nan 8.240 nan 0.000 0.499 80 G N 2.879 111.424 108.800 -0.425 0.000 2.321 80 G HA2 0.391 4.358 3.960 0.012 0.000 0.237 80 G HA3 0.391 4.358 3.960 0.012 0.000 0.237 80 G C 0.039 174.738 174.900 -0.336 0.000 1.282 80 G CA -0.498 44.237 45.100 -0.608 0.000 0.886 80 G HN 0.412 nan 8.290 nan 0.000 0.528 81 I N 2.539 123.018 120.570 -0.151 0.000 2.533 81 I HA 0.102 4.280 4.170 0.012 0.000 0.284 81 I C 0.773 176.842 176.117 -0.080 0.000 1.109 81 I CA -0.127 61.124 61.300 -0.081 0.000 1.412 81 I CB 0.704 38.697 38.000 -0.013 0.000 1.396 81 I HN 0.257 nan 8.210 nan 0.000 0.543 82 I N 6.184 126.707 120.570 -0.078 0.000 2.365 82 I HA 0.148 4.325 4.170 0.012 0.000 0.291 82 I C 0.842 176.942 176.117 -0.028 0.000 1.004 82 I CA -0.596 60.672 61.300 -0.054 0.000 1.311 82 I CB 0.761 38.724 38.000 -0.060 0.000 1.401 82 I HN 0.433 nan 8.210 nan 0.000 0.491 83 E N 5.371 125.562 120.200 -0.014 0.000 2.366 83 E HA 0.059 4.416 4.350 0.012 0.000 0.266 83 E C 0.390 176.980 176.600 -0.017 0.000 1.051 83 E CA -0.124 56.269 56.400 -0.013 0.000 0.884 83 E CB 1.065 30.758 29.700 -0.011 0.000 1.006 83 E HN 0.585 nan 8.360 nan 0.000 0.417 84 Q N 0.855 120.645 119.800 -0.017 0.000 2.079 84 Q HA -0.092 4.255 4.340 0.012 0.000 0.200 84 Q C 0.691 176.681 176.000 -0.017 0.000 0.974 84 Q CA 1.370 57.163 55.803 -0.016 0.000 0.840 84 Q CB -0.029 28.700 28.738 -0.015 0.000 0.898 84 Q HN 0.426 nan 8.270 nan 0.000 0.430 85 K N 1.012 121.400 120.400 -0.021 0.000 2.174 85 K HA 0.305 4.633 4.320 0.012 0.000 0.275 85 K C -0.167 176.414 176.600 -0.031 0.000 1.015 85 K CA -0.276 55.996 56.287 -0.026 0.000 0.933 85 K CB 1.213 33.695 32.500 -0.031 0.000 1.025 85 K HN -0.004 nan 8.250 nan 0.000 0.463 86 S N 0.814 116.496 115.700 -0.031 0.000 2.572 86 S HA 0.469 4.946 4.470 0.012 0.000 0.279 86 S C 0.622 175.173 174.600 -0.083 0.000 1.341 86 S CA -0.083 58.097 58.200 -0.034 0.000 1.043 86 S CB 0.806 63.999 63.200 -0.013 0.000 0.887 86 S HN 1.070 nan 8.310 nan 0.000 0.516 87 A N 2.952 125.701 122.820 -0.119 0.000 2.498 87 A HA 0.432 4.759 4.320 0.012 0.000 0.239 87 A C 0.747 178.047 177.584 -0.473 0.000 1.068 87 A CA -0.215 51.645 52.037 -0.295 0.000 0.766 87 A CB -0.226 18.577 19.000 -0.329 0.000 1.003 87 A HN 0.815 nan 8.150 nan 0.000 0.497 88 T N -0.103 114.137 114.554 -0.524 0.000 2.855 88 T HA 0.690 5.047 4.350 0.012 0.000 0.281 88 T C -0.880 173.474 174.700 -0.577 0.000 1.007 88 T CA -0.432 61.418 62.100 -0.417 0.000 1.009 88 T CB 0.823 69.581 68.868 -0.183 0.000 0.983 88 T HN 0.422 nan 8.240 nan 0.000 0.455 89 Y N 0.594 120.894 120.300 0.000 0.000 2.425 89 Y HA 0.500 5.057 4.550 0.011 0.000 0.344 89 Y C 1.422 177.312 175.900 -0.016 0.000 0.969 89 Y CA -1.520 56.577 58.100 -0.006 0.000 1.052 89 Y CB 2.270 40.734 38.460 0.007 0.000 1.215 89 Y HN 0.760 nan 8.280 nan 0.000 0.451 90 K N 1.784 122.249 120.400 0.108 0.000 2.063 90 K HA -0.014 4.313 4.320 0.012 0.000 0.208 90 K C -0.120 176.499 176.600 0.032 0.000 1.048 90 K CA 1.455 57.762 56.287 0.034 0.000 0.928 90 K CB 0.222 32.712 32.500 -0.016 0.000 0.713 90 K HN 0.683 nan 8.250 nan 0.000 0.442 91 R N 0.528 121.052 120.500 0.039 0.000 2.711 91 R HA 0.198 4.546 4.340 0.012 0.000 0.284 91 R C -0.467 175.863 176.300 0.050 0.000 0.968 91 R CA -0.557 55.556 56.100 0.021 0.000 0.924 91 R CB 1.917 32.196 30.300 -0.035 0.000 1.162 91 R HN 0.216 nan 8.270 nan 0.000 0.465 92 S N 1.686 117.413 115.700 0.045 0.000 2.596 92 S HA 0.141 4.618 4.470 0.012 0.000 0.260 92 S C -1.539 173.088 174.600 0.045 0.000 1.336 92 S CA -1.047 57.176 58.200 0.039 0.000 0.993 92 S CB 0.714 63.934 63.200 0.034 0.000 0.923 92 S HN 0.412 nan 8.310 nan 0.000 0.567 93 P HA -0.127 nan 4.420 nan 0.000 0.216 93 P C 0.998 178.487 177.300 0.315 0.000 1.153 93 P CA 1.447 64.644 63.100 0.161 0.000 0.858 93 P CB -0.076 31.564 31.700 -0.100 0.000 0.789 94 E N 0.337 120.636 120.200 0.165 0.000 2.051 94 E HA -0.175 4.182 4.350 0.012 0.000 0.192 94 E C 2.105 178.792 176.600 0.145 0.000 0.991 94 E CA 1.262 57.762 56.400 0.168 0.000 0.799 94 E CB -0.794 28.953 29.700 0.080 0.000 0.748 94 E HN 0.443 nan 8.360 nan 0.000 0.449 95 E N 0.061 120.324 120.200 0.104 0.000 2.150 95 E HA -0.099 4.259 4.350 0.012 0.000 0.193 95 E C 2.008 178.672 176.600 0.107 0.000 0.985 95 E CA 1.011 57.465 56.400 0.090 0.000 0.814 95 E CB 0.019 29.753 29.700 0.058 0.000 0.752 95 E HN 0.081 nan 8.360 nan 0.000 0.466 96 S N 0.996 116.756 115.700 0.101 0.000 2.368 96 S HA -0.121 4.356 4.470 0.012 0.000 0.224 96 S C 1.892 176.545 174.600 0.089 0.000 1.029 96 S CA 0.622 58.868 58.200 0.077 0.000 0.988 96 S CB -0.133 63.099 63.200 0.052 0.000 0.838 96 S HN 0.149 nan 8.310 nan 0.000 0.462 97 L N 1.857 123.122 121.223 0.070 0.000 2.056 97 L HA -0.004 4.343 4.340 0.012 0.000 0.207 97 L C 2.294 179.183 176.870 0.033 0.000 1.078 97 L CA 1.759 56.585 54.840 -0.023 0.000 0.749 97 L CB -0.831 41.234 42.059 0.010 0.000 0.901 97 L HN 0.129 nan 8.230 nan 0.000 0.433 98 Q N -1.355 118.495 119.800 0.083 0.000 2.124 98 Q HA -0.282 4.066 4.340 0.012 0.000 0.202 98 Q C 2.148 178.195 176.000 0.078 0.000 0.977 98 Q CA 2.093 57.938 55.803 0.070 0.000 0.850 98 Q CB -0.709 28.076 28.738 0.078 0.000 0.901 98 Q HN 0.680 nan 8.270 nan 0.000 0.429 99 Y N -0.247 120.046 120.300 -0.011 0.000 2.181 99 Y HA -0.143 4.414 4.550 0.012 0.000 0.288 99 Y C 1.568 177.448 175.900 -0.033 0.000 1.146 99 Y CA 1.583 59.674 58.100 -0.016 0.000 1.164 99 Y CB -0.039 38.415 38.460 -0.010 0.000 0.982 99 Y HN 0.125 nan 8.280 nan 0.000 0.515 100 L N -0.574 120.655 121.223 0.011 0.000 2.072 100 L HA -0.183 4.164 4.340 0.012 0.000 0.205 100 L C 2.384 179.183 176.870 -0.118 0.000 1.079 100 L CA 1.176 55.962 54.840 -0.089 0.000 0.752 100 L CB -0.517 41.512 42.059 -0.050 0.000 0.906 100 L HN 0.268 nan 8.230 nan 0.000 0.436 101 I N -0.499 120.025 120.570 -0.077 0.000 2.179 101 I HA -0.229 3.948 4.170 0.012 0.000 0.242 101 I C 1.028 177.093 176.117 -0.086 0.000 1.088 101 I CA 0.776 62.036 61.300 -0.067 0.000 1.357 101 I CB -0.307 37.672 38.000 -0.036 0.000 1.051 101 I HN 0.245 nan 8.210 nan 0.000 0.409 105 R N 2.107 122.559 120.500 -0.080 0.000 2.127 105 R HA 0.032 4.379 4.340 0.012 0.000 0.238 105 R C 0.663 176.924 176.300 -0.065 0.000 1.134 105 R CA 1.598 57.660 56.100 -0.064 0.000 0.975 105 R CB -0.018 30.249 30.300 -0.056 0.000 0.865 105 R HN 0.500 nan 8.270 nan 0.000 0.447 109 V N -3.131 116.670 119.914 -0.188 0.000 3.040 109 V HA 0.840 4.967 4.120 0.012 0.000 0.312 109 V C -2.915 172.886 176.094 -0.488 0.000 1.115 109 V CA -2.294 59.767 62.300 -0.398 0.000 0.998 109 V CB 1.877 33.556 31.823 -0.240 0.000 1.042 109 V HN -0.199 nan 8.190 nan 0.000 0.433 110 P HA 0.508 nan 4.420 nan 0.000 0.264 110 P C -0.601 176.468 177.300 -0.384 0.000 1.193 110 P CA 0.558 63.328 63.100 -0.550 0.000 0.763 110 P CB 0.704 31.939 31.700 -0.776 0.000 0.810 111 A N 3.467 126.170 122.820 -0.196 0.000 2.547 111 A HA 0.810 5.137 4.320 0.012 0.000 0.297 111 A C -1.252 176.340 177.584 0.013 0.000 1.056 111 A CA -0.489 51.455 52.037 -0.155 0.000 0.688 111 A CB 0.900 19.809 19.000 -0.151 0.000 1.282 111 A HN 0.476 nan 8.150 nan 0.000 0.400 112 F N -0.351 119.530 119.950 -0.115 0.000 2.711 112 F HA 0.844 5.378 4.527 0.012 0.000 0.313 112 F C -1.329 174.456 175.800 -0.024 0.000 1.141 112 F CA -1.313 56.625 58.000 -0.104 0.000 0.941 112 F CB 1.192 40.092 39.000 -0.167 0.000 1.349 112 F HN 0.382 nan 8.300 nan 0.000 0.464 113 V N 1.138 121.135 119.914 0.138 0.000 2.604 113 V HA 0.759 4.887 4.120 0.012 0.000 0.305 113 V C -0.342 175.821 176.094 0.115 0.000 1.043 113 V CA -0.169 62.164 62.300 0.055 0.000 0.888 113 V CB 1.828 33.611 31.823 -0.067 0.000 0.995 113 V HN 1.119 nan 8.190 nan 0.000 0.429 114 T N -0.196 114.439 114.554 0.136 0.000 2.924 114 T HA 0.731 5.088 4.350 0.012 0.000 0.291 114 T C -0.752 173.967 174.700 0.031 0.000 1.045 114 T CA -0.773 61.414 62.100 0.146 0.000 1.015 114 T CB 2.254 71.299 68.868 0.295 0.000 1.103 114 T HN 0.718 nan 8.240 nan 0.000 0.496 115 D N -0.082 120.355 120.400 0.062 0.000 2.595 115 D HA 0.158 4.805 4.640 0.012 0.000 0.268 115 D C 1.535 177.900 176.300 0.108 0.000 1.181 115 D CA -0.692 53.328 54.000 0.034 0.000 1.085 115 D CB 0.310 41.200 40.800 0.149 0.000 1.186 115 D HN 0.722 nan 8.370 nan 0.000 0.621 116 Q N -1.169 118.655 119.800 0.041 0.000 2.291 116 Q HA -0.187 4.160 4.340 0.012 0.000 0.206 116 Q C 0.739 176.653 176.000 -0.143 0.000 0.976 116 Q CA 1.399 57.131 55.803 -0.117 0.000 0.875 116 Q CB -0.571 28.007 28.738 -0.267 0.000 0.927 116 Q HN 0.535 nan 8.270 nan 0.000 0.450 117 Y N 0.005 120.503 120.300 0.330 0.000 2.457 117 Y HA 0.238 4.795 4.550 0.011 0.000 0.263 117 Y C 0.697 176.893 175.900 0.493 0.000 1.164 117 Y CA -0.409 57.958 58.100 0.445 0.000 1.274 117 Y CB 0.900 39.704 38.460 0.574 0.000 1.097 117 Y HN -0.096 nan 8.280 nan 0.000 0.523 118 V N -0.220 119.983 119.914 0.481 0.000 5.083 118 V HA -0.312 3.815 4.120 0.012 0.000 0.286 118 V C -0.224 176.096 176.094 0.377 0.000 0.428 118 V CA 0.417 62.981 62.300 0.441 0.000 0.750 118 V CB -2.292 29.870 31.823 0.565 0.000 0.642 118 V HN 0.453 nan 8.190 nan 0.000 1.362 119 N N 0.601 119.523 118.700 0.370 0.000 2.529 119 N HA 0.564 5.311 4.740 0.012 0.000 0.278 119 N C 0.029 175.644 175.510 0.174 0.000 1.146 119 N CA -0.305 52.920 53.050 0.291 0.000 0.980 119 N CB 1.206 39.895 38.487 0.337 0.000 1.124 119 N HN 0.581 nan 8.380 nan 0.000 0.458 120 I N 3.523 124.159 120.570 0.111 0.000 2.337 120 I HA 0.056 4.233 4.170 0.012 0.000 0.291 120 I C 1.247 177.343 176.117 -0.034 0.000 1.046 120 I CA -0.341 60.979 61.300 0.033 0.000 1.324 120 I CB 0.600 38.557 38.000 -0.072 0.000 1.409 120 I HN 0.376 nan 8.210 nan 0.000 0.494 121 I N 4.879 125.425 120.570 -0.041 0.000 2.585 121 I HA 0.248 4.425 4.170 0.012 0.000 0.254 121 I C 1.085 177.144 176.117 -0.097 0.000 1.129 121 I CA 0.650 61.892 61.300 -0.097 0.000 1.455 121 I CB -0.826 37.085 38.000 -0.149 0.000 1.111 121 I HN 0.636 nan 8.210 nan 0.000 0.433 122 A N 0.035 122.825 122.820 -0.050 0.000 2.612 122 A HA 0.861 5.188 4.320 0.012 0.000 0.293 122 A C -1.481 176.114 177.584 0.017 0.000 1.075 122 A CA 0.020 52.037 52.037 -0.033 0.000 0.680 122 A CB 1.499 20.475 19.000 -0.041 0.000 1.279 122 A HN 0.187 nan 8.150 nan 0.000 0.411 123 A N 1.298 124.122 122.820 0.007 0.000 2.547 123 A HA 0.701 5.028 4.320 0.012 0.000 0.297 123 A C -0.443 177.144 177.584 0.004 0.000 1.056 123 A CA -0.406 51.651 52.037 0.035 0.000 0.688 123 A CB 0.910 19.905 19.000 -0.009 0.000 1.282 123 A HN 1.729 nan 8.150 nan 0.000 0.400 127 T N 2.370 116.915 114.554 -0.015 0.000 2.708 127 T HA -0.046 4.311 4.350 0.012 0.000 0.266 127 T C 1.924 176.760 174.700 0.228 0.000 1.037 127 T CA 1.405 63.576 62.100 0.118 0.000 1.146 127 T CB -0.010 68.916 68.868 0.097 0.000 0.865 127 T HN 0.103 nan 8.240 nan 0.000 0.435 128 I N 1.443 122.078 120.570 0.109 0.000 2.163 128 I HA -0.120 4.058 4.170 0.012 0.000 0.243 128 I C 2.532 178.723 176.117 0.124 0.000 1.085 128 I CA 1.445 62.800 61.300 0.091 0.000 1.347 128 I CB -1.042 36.980 38.000 0.036 0.000 1.044 128 I HN 0.180 nan 8.210 nan 0.000 0.408 129 R N -0.155 120.409 120.500 0.106 0.000 2.092 129 R HA -0.146 4.201 4.340 0.012 0.000 0.231 129 R C 2.226 178.630 176.300 0.174 0.000 1.119 129 R CA 1.022 57.191 56.100 0.115 0.000 0.970 129 R CB -1.115 29.229 30.300 0.073 0.000 0.864 129 R HN 0.311 nan 8.270 nan 0.000 0.440 130 F N 0.571 120.521 119.950 -0.000 0.000 2.113 130 F HA -0.127 4.407 4.527 0.012 0.000 0.297 130 F C 1.763 177.596 175.800 0.055 0.000 1.103 130 F CA 1.310 59.273 58.000 -0.061 0.000 1.248 130 F CB -0.315 38.515 39.000 -0.283 0.000 0.999 130 F HN -0.170 nan 8.300 nan 0.000 0.475 131 F N 0.354 120.419 119.950 0.192 0.000 2.512 131 F HA 0.053 4.588 4.527 0.013 0.000 0.296 131 F C 1.060 176.959 175.800 0.166 0.000 1.110 131 F CA 0.896 58.989 58.000 0.155 0.000 1.446 131 F CB -1.060 37.995 39.000 0.092 0.000 1.092 131 F HN 0.017 nan 8.300 nan 0.000 0.554 132 N N 1.374 120.226 118.700 0.253 0.000 2.688 132 N HA -0.209 4.538 4.740 0.012 0.000 0.258 132 N C -0.719 174.898 175.510 0.179 0.000 1.016 132 N CA 0.093 53.255 53.050 0.187 0.000 0.747 132 N CB -1.128 37.461 38.487 0.170 0.000 0.895 132 N HN 0.038 nan 8.380 nan 0.000 0.543 133 I N 1.264 121.871 120.570 0.061 0.000 2.452 133 I HA 0.169 4.346 4.170 0.012 0.000 0.287 133 I C -0.809 175.305 176.117 -0.005 0.000 1.079 133 I CA -1.161 60.089 61.300 -0.084 0.000 1.387 133 I CB -0.212 37.620 38.000 -0.280 0.000 1.404 133 I HN 0.243 nan 8.210 nan 0.000 0.522 137 L N 0.892 122.081 121.223 -0.056 0.000 2.141 137 L HA 0.206 4.554 4.340 0.012 0.000 0.209 137 L C 2.460 179.245 176.870 -0.141 0.000 1.094 137 L CA 1.862 56.645 54.840 -0.094 0.000 0.763 137 L CB -0.250 41.756 42.059 -0.090 0.000 0.908 137 L HN 0.584 nan 8.230 nan 0.000 0.437 138 I N -1.174 119.333 120.570 -0.105 0.000 2.286 138 I HA -0.253 3.925 4.170 0.012 0.000 0.245 138 I C 2.247 178.319 176.117 -0.076 0.000 1.104 138 I CA 0.980 62.228 61.300 -0.086 0.000 1.397 138 I CB -0.175 37.813 38.000 -0.020 0.000 1.072 138 I HN 0.250 nan 8.210 nan 0.000 0.417 139 E N 0.030 120.199 120.200 -0.052 0.000 2.153 139 E HA -0.203 4.155 4.350 0.012 0.000 0.194 139 E C 1.835 178.397 176.600 -0.063 0.000 0.988 139 E CA 1.835 58.214 56.400 -0.035 0.000 0.811 139 E CB 0.003 29.689 29.700 -0.023 0.000 0.746 139 E HN 0.555 nan 8.360 nan 0.000 0.466 140 T N -2.899 111.594 114.554 -0.102 0.000 3.069 140 T HA 0.370 4.727 4.350 0.012 0.000 0.252 140 T C 1.710 176.290 174.700 -0.201 0.000 1.053 140 T CA 0.274 62.305 62.100 -0.116 0.000 0.964 140 T CB 0.607 69.422 68.868 -0.089 0.000 1.005 140 T HN 0.093 nan 8.240 nan 0.000 0.532 141 A N 2.918 125.537 122.820 -0.334 0.000 1.972 141 A HA 0.148 4.475 4.320 0.012 0.000 0.219 141 A C 0.057 177.319 177.584 -0.537 0.000 1.169 141 A CA 0.874 52.540 52.037 -0.618 0.000 0.635 141 A CB -1.464 16.837 19.000 -1.165 0.000 0.810 141 A HN 0.475 nan 8.150 nan 0.000 0.446 142 P HA -0.089 nan 4.420 nan 0.000 0.225 142 P C 1.184 178.467 177.300 -0.029 0.000 1.148 142 P CA 0.825 63.920 63.100 -0.009 0.000 0.779 142 P CB -0.222 31.522 31.700 0.073 0.000 0.780 143 L N -4.409 116.769 121.223 -0.075 0.000 2.591 143 L HA 0.243 4.591 4.340 0.012 0.000 0.228 143 L C 0.336 177.176 176.870 -0.050 0.000 1.133 143 L CA 0.779 55.591 54.840 -0.047 0.000 0.880 143 L CB -0.910 41.123 42.059 -0.044 0.000 1.033 143 L HN -0.221 nan 8.230 nan 0.000 0.450 144 L N -0.129 121.039 121.223 -0.092 0.000 2.365 144 L HA 0.484 4.832 4.340 0.012 0.000 0.273 144 L C -1.557 175.310 176.870 -0.006 0.000 1.000 144 L CA -1.731 53.062 54.840 -0.080 0.000 0.819 144 L CB 1.737 43.628 42.059 -0.280 0.000 1.284 144 L HN -0.257 nan 8.230 nan 0.000 0.418 145 P HA -0.157 nan 4.420 nan 0.000 0.220 145 P C 0.736 178.161 177.300 0.209 0.000 1.148 145 P CA 1.269 64.475 63.100 0.178 0.000 0.803 145 P CB -0.004 31.748 31.700 0.087 0.000 0.782 146 H N -2.882 116.172 119.070 -0.026 0.000 2.542 146 H HA 0.359 4.922 4.556 0.012 0.000 0.283 146 H C 1.670 176.999 175.328 0.002 0.000 1.059 146 H CA 0.434 56.467 56.048 -0.025 0.000 1.162 146 H CB -0.893 28.798 29.762 -0.119 0.000 1.539 146 H HN -0.024 nan 8.280 nan 0.000 0.543 147 G N 0.937 109.524 108.800 -0.354 0.000 2.503 147 G HA2 -0.313 3.654 3.960 0.012 0.000 0.221 147 G HA3 -0.313 3.654 3.960 0.012 0.000 0.221 147 G C 0.661 175.315 174.900 -0.410 0.000 1.131 147 G CA 0.800 45.619 45.100 -0.468 0.000 0.756 147 G HN 0.463 nan 8.290 nan 0.000 0.572 148 Y N 0.039 120.298 120.300 -0.068 0.000 2.507 148 Y HA 0.311 4.868 4.550 0.012 0.000 0.254 148 Y C 1.096 176.980 175.900 -0.028 0.000 1.171 148 Y CA -1.074 56.992 58.100 -0.056 0.000 1.238 148 Y CB 0.028 38.479 38.460 -0.015 0.000 1.148 148 Y HN 0.050 nan 8.280 nan 0.000 0.525 149 N N 1.664 120.439 118.700 0.125 0.000 2.518 149 N HA 0.035 4.782 4.740 0.012 0.000 0.266 149 N C 0.112 175.637 175.510 0.026 0.000 1.196 149 N CA 0.027 53.154 53.050 0.130 0.000 0.947 149 N CB 0.770 39.340 38.487 0.139 0.000 1.098 149 N HN 0.322 nan 8.380 nan 0.000 0.450 153 V N 1.210 121.010 119.914 -0.191 0.000 2.270 153 V HA -0.154 3.974 4.120 0.012 0.000 0.245 153 V C 2.249 178.211 176.094 -0.220 0.000 1.043 153 V CA 2.051 64.193 62.300 -0.263 0.000 1.014 153 V CB -0.196 31.336 31.823 -0.485 0.000 0.645 153 V HN 0.137 nan 8.190 nan 0.000 0.447 154 V N -0.912 118.804 119.914 -0.331 0.000 2.307 154 V HA -0.161 3.966 4.120 0.012 0.000 0.245 154 V C 1.916 177.864 176.094 -0.243 0.000 1.045 154 V CA 2.131 64.199 62.300 -0.386 0.000 1.024 154 V CB -0.578 30.922 31.823 -0.539 0.000 0.651 154 V HN 0.518 nan 8.190 nan 0.000 0.449 155 F N 0.055 120.075 119.950 0.118 0.000 2.678 155 F HA 0.485 5.020 4.527 0.013 0.000 0.305 155 F C 1.556 177.259 175.800 -0.162 0.000 1.090 155 F CA -0.084 58.018 58.000 0.170 0.000 1.272 155 F CB -0.477 38.723 39.000 0.333 0.000 1.060 155 F HN 0.129 nan 8.300 nan 0.000 0.576 156 G N 0.209 108.798 108.800 -0.350 0.000 2.634 156 G HA2 0.292 4.260 3.960 0.012 0.000 0.255 156 G HA3 0.292 4.260 3.960 0.012 0.000 0.255 156 G C 1.010 175.680 174.900 -0.384 0.000 1.205 156 G CA 0.316 44.844 45.100 -0.953 0.000 0.884 156 G HN 0.230 nan 8.290 nan 0.000 0.549 157 T N -2.574 111.828 114.554 -0.253 0.000 3.037 157 T HA 0.076 4.433 4.350 0.012 0.000 0.252 157 T C 1.663 176.352 174.700 -0.018 0.000 1.073 157 T CA 0.957 63.039 62.100 -0.031 0.000 1.091 157 T CB 0.111 69.043 68.868 0.107 0.000 0.935 157 T HN 0.446 nan 8.240 nan 0.000 0.488 158 E N 0.607 120.802 120.200 -0.008 0.000 2.107 158 E HA 0.093 4.450 4.350 0.012 0.000 0.191 158 E C 0.020 176.659 176.600 0.065 0.000 0.982 158 E CA 0.652 57.067 56.400 0.025 0.000 0.809 158 E CB -0.136 29.575 29.700 0.019 0.000 0.756 158 E HN 0.724 nan 8.360 nan 0.000 0.459 159 Y N 0.565 120.809 120.300 -0.092 0.000 2.376 159 Y HA 0.313 4.870 4.550 0.012 0.000 0.340 159 Y C -1.095 174.766 175.900 -0.066 0.000 0.965 159 Y CA -1.559 56.500 58.100 -0.068 0.000 1.078 159 Y CB 1.487 39.903 38.460 -0.073 0.000 1.193 159 Y HN -0.258 nan 8.280 nan 0.000 0.452 160 D N 5.917 125.989 120.400 -0.547 0.000 2.522 160 D HA 0.018 4.666 4.640 0.012 0.000 0.218 160 D C 0.481 176.422 176.300 -0.598 0.000 1.149 160 D CA 0.115 53.831 54.000 -0.474 0.000 0.981 160 D CB -0.365 40.217 40.800 -0.363 0.000 1.041 160 D HN 0.632 nan 8.370 nan 0.000 0.518 161 F N 2.928 122.536 119.950 -0.570 0.000 2.206 161 F HA -0.009 4.525 4.527 0.013 0.000 0.298 161 F C 2.212 177.842 175.800 -0.284 0.000 1.090 161 F CA 1.009 58.825 58.000 -0.306 0.000 1.323 161 F CB 0.071 39.076 39.000 0.009 0.000 1.028 161 F HN 0.265 nan 8.300 nan 0.000 0.492 162 R N -0.038 120.140 120.500 -0.536 0.000 2.103 162 R HA -0.219 4.128 4.340 0.012 0.000 0.242 162 R C 2.570 178.545 176.300 -0.541 0.000 1.142 162 R CA 1.902 57.495 56.100 -0.845 0.000 0.960 162 R CB -0.437 29.018 30.300 -1.408 0.000 0.858 162 R HN 0.140 nan 8.270 nan 0.000 0.439 163 R N -0.305 119.912 120.500 -0.471 0.000 2.092 163 R HA -0.032 4.316 4.340 0.012 0.000 0.231 163 R C 2.250 178.322 176.300 -0.380 0.000 1.119 163 R CA 1.417 57.297 56.100 -0.366 0.000 0.970 163 R CB -0.923 29.179 30.300 -0.329 0.000 0.864 163 R HN 0.322 nan 8.270 nan 0.000 0.440 164 V N 0.706 120.340 119.914 -0.467 0.000 2.343 164 V HA -0.165 3.962 4.120 0.012 0.000 0.247 164 V C 2.324 178.124 176.094 -0.489 0.000 1.051 164 V CA 2.060 64.053 62.300 -0.512 0.000 1.036 164 V CB -0.325 31.284 31.823 -0.357 0.000 0.654 164 V HN 0.584 nan 8.190 nan 0.000 0.451 165 V N -1.751 117.777 119.914 -0.643 0.000 3.646 165 V HA 0.512 4.639 4.120 0.012 0.000 0.277 165 V C 1.447 177.310 176.094 -0.384 0.000 1.274 165 V CA 0.401 62.203 62.300 -0.830 0.000 1.164 165 V CB -1.079 30.286 31.823 -0.764 0.000 0.926 165 V HN 0.574 nan 8.190 nan 0.000 0.442 166 G N 2.215 110.906 108.800 -0.182 0.000 2.690 166 G HA2 -0.422 3.545 3.960 0.012 0.000 0.334 166 G HA3 -0.422 3.545 3.960 0.012 0.000 0.334 166 G C 0.595 175.508 174.900 0.022 0.000 1.250 166 G CA 1.939 47.020 45.100 -0.032 0.000 0.994 166 G HN 1.309 nan 8.290 nan 0.000 0.549 170 D N 1.497 121.760 120.400 -0.228 0.000 2.104 170 D HA -0.225 4.423 4.640 0.012 0.000 0.194 170 D C 1.829 178.009 176.300 -0.200 0.000 0.994 170 D CA 2.460 56.324 54.000 -0.227 0.000 0.830 170 D CB -0.246 40.599 40.800 0.075 0.000 0.959 170 D HN 0.341 nan 8.370 nan 0.000 0.452 171 E N -0.695 119.460 120.200 -0.074 0.000 2.051 171 E HA -0.146 4.211 4.350 0.012 0.000 0.192 171 E C 2.249 178.789 176.600 -0.100 0.000 0.991 171 E CA 0.961 57.379 56.400 0.030 0.000 0.799 171 E CB 0.112 29.918 29.700 0.178 0.000 0.748 171 E HN 0.168 nan 8.360 nan 0.000 0.449 172 V N 1.040 120.801 119.914 -0.255 0.000 2.343 172 V HA -0.266 3.861 4.120 0.012 0.000 0.247 172 V C 2.306 178.147 176.094 -0.422 0.000 1.051 172 V CA 1.841 63.881 62.300 -0.434 0.000 1.036 172 V CB -0.668 31.062 31.823 -0.154 0.000 0.654 172 V HN 0.337 nan 8.190 nan 0.000 0.451 173 A N -0.188 122.166 122.820 -0.776 0.000 1.898 173 A HA -0.188 4.139 4.320 0.012 0.000 0.216 173 A C 2.385 179.676 177.584 -0.489 0.000 1.181 173 A CA 1.604 53.015 52.037 -1.042 0.000 0.620 173 A CB -0.462 17.109 19.000 -2.382 0.000 0.819 173 A HN 0.485 nan 8.150 nan 0.000 0.442 174 R N -1.656 118.655 120.500 -0.315 0.000 2.081 174 R HA -0.156 4.191 4.340 0.012 0.000 0.235 174 R C 2.258 178.578 176.300 0.032 0.000 1.131 174 R CA 1.672 57.781 56.100 0.016 0.000 0.960 174 R CB -0.517 29.847 30.300 0.107 0.000 0.856 174 R HN 0.824 nan 8.270 nan 0.000 0.436 175 H N 0.827 119.841 119.070 -0.094 0.000 2.293 175 H HA 0.019 4.583 4.556 0.013 0.000 0.300 175 H C 0.794 176.123 175.328 0.002 0.000 1.082 175 H CA 1.174 57.188 56.048 -0.057 0.000 1.308 175 H CB -0.047 29.570 29.762 -0.241 0.000 1.375 175 H HN 0.031 nan 8.280 nan 0.000 0.495 179 L N 1.179 122.375 121.223 -0.045 0.000 1.976 179 L HA -0.055 4.293 4.340 0.012 0.000 0.209 179 L C 2.049 179.003 176.870 0.139 0.000 1.071 179 L CA 2.064 56.905 54.840 0.001 0.000 0.746 179 L CB -0.639 41.385 42.059 -0.059 0.000 0.890 179 L HN 0.319 nan 8.230 nan 0.000 0.432 180 F N 0.341 120.354 119.950 0.105 0.000 2.126 180 F HA -0.241 4.293 4.527 0.013 0.000 0.299 180 F C 2.600 178.520 175.800 0.200 0.000 1.096 180 F CA 1.802 59.933 58.000 0.219 0.000 1.255 180 F CB -0.282 38.917 39.000 0.333 0.000 0.997 180 F HN 0.036 nan 8.300 nan 0.000 0.479 181 R N -0.271 120.280 120.500 0.085 0.000 2.090 181 R HA -0.027 4.320 4.340 0.012 0.000 0.228 181 R C 2.411 178.630 176.300 -0.136 0.000 1.110 181 R CA 1.072 57.115 56.100 -0.095 0.000 0.973 181 R CB -0.727 29.464 30.300 -0.182 0.000 0.869 181 R HN 0.382 nan 8.270 nan 0.000 0.440 182 A N 1.057 123.832 122.820 -0.076 0.000 1.897 182 A HA -0.065 4.262 4.320 0.012 0.000 0.215 182 A C 2.102 179.650 177.584 -0.059 0.000 1.181 182 A CA 0.909 52.910 52.037 -0.060 0.000 0.620 182 A CB -0.306 18.677 19.000 -0.027 0.000 0.821 182 A HN 0.132 nan 8.150 nan 0.000 0.443 183 I N 0.639 121.180 120.570 -0.049 0.000 2.252 183 I HA -0.223 3.954 4.170 0.012 0.000 0.245 183 I C 2.774 178.828 176.117 -0.104 0.000 1.102 183 I CA 1.659 62.937 61.300 -0.037 0.000 1.385 183 I CB -0.154 37.865 38.000 0.032 0.000 1.064 183 I HN 0.490 nan 8.210 nan 0.000 0.414 184 S N 0.895 116.463 115.700 -0.220 0.000 2.489 184 S HA -0.069 4.409 4.470 0.012 0.000 0.228 184 S C 2.079 176.454 174.600 -0.375 0.000 0.995 184 S CA 0.127 58.115 58.200 -0.353 0.000 0.934 184 S CB -0.462 62.367 63.200 -0.617 0.000 0.771 184 S HN 0.359 nan 8.310 nan 0.000 0.522 185 L N 2.056 123.135 121.223 -0.241 0.000 2.034 185 L HA -0.167 4.180 4.340 0.012 0.000 0.217 185 L C 2.553 179.358 176.870 -0.110 0.000 1.077 185 L CA 2.045 56.788 54.840 -0.160 0.000 0.769 185 L CB -0.884 41.139 42.059 -0.060 0.000 0.890 185 L HN 0.426 nan 8.230 nan 0.000 0.435 186 R N -0.885 119.576 120.500 -0.064 0.000 2.189 186 R HA -0.071 4.277 4.340 0.012 0.000 0.218 186 R C 1.593 177.870 176.300 -0.037 0.000 1.074 186 R CA 1.277 57.369 56.100 -0.013 0.000 0.991 186 R CB -0.056 30.260 30.300 0.026 0.000 0.883 186 R HN 0.535 nan 8.270 nan 0.000 0.457 187 V N -2.090 117.763 119.914 -0.101 0.000 3.271 187 V HA 0.228 4.356 4.120 0.012 0.000 0.327 187 V C 1.311 177.346 176.094 -0.099 0.000 1.389 187 V CA -0.181 62.100 62.300 -0.031 0.000 1.156 187 V CB 0.366 32.198 31.823 0.015 0.000 1.103 187 V HN 0.009 nan 8.190 nan 0.000 0.453 188 R N 1.782 122.127 120.500 -0.259 0.000 2.152 188 R HA 0.125 4.472 4.340 0.012 0.000 0.232 188 R C 2.071 178.379 176.300 0.013 0.000 1.117 188 R CA 1.480 57.386 56.100 -0.323 0.000 0.981 188 R CB -0.709 29.447 30.300 -0.240 0.000 0.870 188 R HN 0.663 nan 8.270 nan 0.000 0.451 189 A N 0.902 123.746 122.820 0.040 0.000 2.218 189 A HA 0.002 4.330 4.320 0.012 0.000 0.209 189 A C -0.090 177.570 177.584 0.128 0.000 1.168 189 A CA -0.104 51.980 52.037 0.078 0.000 0.804 189 A CB 0.017 19.044 19.000 0.044 0.000 0.834 189 A HN 0.063 nan 8.150 nan 0.000 0.482 190 D N 0.099 120.613 120.400 0.191 0.000 2.425 190 D HA 0.329 4.977 4.640 0.012 0.000 0.247 190 D C 1.570 177.996 176.300 0.210 0.000 1.147 190 D CA 0.882 55.025 54.000 0.238 0.000 0.879 190 D CB 1.124 42.160 40.800 0.393 0.000 1.179 190 D HN 0.124 nan 8.370 nan 0.000 0.456 191 G N 1.820 110.709 108.800 0.148 0.000 2.469 191 G HA2 -0.350 3.617 3.960 0.012 0.000 0.219 191 G HA3 -0.350 3.617 3.960 0.012 0.000 0.219 191 G C 1.388 176.325 174.900 0.062 0.000 1.150 191 G CA 0.661 45.817 45.100 0.092 0.000 0.763 191 G HN 0.587 nan 8.290 nan 0.000 0.561 192 Y N 0.463 120.747 120.300 -0.026 0.000 2.181 192 Y HA -0.045 4.512 4.550 0.011 0.000 0.288 192 Y C 2.276 178.072 175.900 -0.174 0.000 1.146 192 Y CA 1.389 59.397 58.100 -0.153 0.000 1.164 192 Y CB -0.505 37.770 38.460 -0.309 0.000 0.982 192 Y HN 0.182 nan 8.280 nan 0.000 0.515 193 F N -0.243 119.548 119.950 -0.264 0.000 2.102 193 F HA -0.214 4.320 4.527 0.011 0.000 0.298 193 F C 2.169 177.856 175.800 -0.189 0.000 1.105 193 F CA 1.916 59.806 58.000 -0.184 0.000 1.239 193 F CB -0.713 38.364 39.000 0.127 0.000 0.991 193 F HN -0.101 nan 8.300 nan 0.000 0.474 194 V N 0.516 120.397 119.914 -0.055 0.000 2.287 194 V HA -0.356 3.772 4.120 0.012 0.000 0.248 194 V C 2.380 178.297 176.094 -0.296 0.000 1.053 194 V CA 2.374 64.608 62.300 -0.109 0.000 1.027 194 V CB -0.888 30.933 31.823 -0.002 0.000 0.646 194 V HN 0.474 nan 8.190 nan 0.000 0.447 195 E N -0.067 119.943 120.200 -0.317 0.000 2.077 195 E HA -0.253 4.104 4.350 0.012 0.000 0.193 195 E C 2.166 178.479 176.600 -0.479 0.000 0.989 195 E CA 1.480 57.680 56.400 -0.334 0.000 0.800 195 E CB -0.170 29.381 29.700 -0.248 0.000 0.746 195 E HN 0.454 nan 8.360 nan 0.000 0.452 196 L N 0.783 121.582 121.223 -0.706 0.000 1.989 196 L HA -0.153 4.194 4.340 0.012 0.000 0.211 196 L C 2.291 178.754 176.870 -0.679 0.000 1.071 196 L CA 1.572 55.985 54.840 -0.711 0.000 0.749 196 L CB -0.766 40.767 42.059 -0.875 0.000 0.890 196 L HN 0.312 nan 8.230 nan 0.000 0.431 197 L N -0.195 120.536 121.223 -0.821 0.000 2.046 197 L HA -0.214 4.133 4.340 0.012 0.000 0.208 197 L C 2.089 178.601 176.870 -0.598 0.000 1.077 197 L CA 1.930 56.339 54.840 -0.719 0.000 0.747 197 L CB -1.100 40.562 42.059 -0.663 0.000 0.896 197 L HN 0.346 nan 8.230 nan 0.000 0.432 198 D N -0.517 119.590 120.400 -0.487 0.000 2.149 198 D HA -0.181 4.467 4.640 0.012 0.000 0.198 198 D C 1.943 177.955 176.300 -0.479 0.000 0.990 198 D CA 1.170 54.926 54.000 -0.406 0.000 0.839 198 D CB -0.211 40.406 40.800 -0.306 0.000 0.948 198 D HN 0.475 nan 8.370 nan 0.000 0.460 199 N N 0.117 118.469 118.700 -0.581 0.000 2.171 199 N HA -0.027 4.721 4.740 0.012 0.000 0.184 199 N C 1.090 176.016 175.510 -0.974 0.000 1.021 199 N CA 0.196 52.765 53.050 -0.802 0.000 0.854 199 N CB 0.316 38.225 38.487 -0.964 0.000 0.994 199 N HN 0.201 nan 8.380 nan 0.000 0.426 203 Y N 2.108 122.383 120.300 -0.042 0.000 2.393 203 Y HA 0.315 4.873 4.550 0.013 0.000 0.338 203 Y C 1.747 177.737 175.900 0.151 0.000 1.029 203 Y CA -0.113 58.033 58.100 0.076 0.000 1.239 203 Y CB 0.621 39.161 38.460 0.134 0.000 1.170 203 Y HN 0.007 nan 8.280 nan 0.000 0.515 204 R N 1.399 122.075 120.500 0.292 0.000 2.096 204 R HA -0.211 4.137 4.340 0.012 0.000 0.240 204 R C 1.287 177.767 176.300 0.299 0.000 1.139 204 R CA 1.904 58.141 56.100 0.228 0.000 0.952 204 R CB 0.254 30.660 30.300 0.177 0.000 0.854 204 R HN 0.710 nan 8.270 nan 0.000 0.436 205 E N -0.228 120.224 120.200 0.421 0.000 2.152 205 E HA -0.171 4.186 4.350 0.012 0.000 0.192 205 E C 1.619 178.546 176.600 0.545 0.000 0.983 205 E CA 0.792 57.566 56.400 0.622 0.000 0.818 205 E CB -0.386 29.819 29.700 0.841 0.000 0.758 205 E HN 0.340 nan 8.360 nan 0.000 0.467 206 F N 2.160 122.244 119.950 0.223 0.000 2.075 206 F HA -0.197 4.336 4.527 0.011 0.000 0.297 206 F C 2.416 178.188 175.800 -0.047 0.000 1.113 206 F CA 1.823 59.692 58.000 -0.219 0.000 1.218 206 F CB 0.008 38.969 39.000 -0.066 0.000 0.984 206 F HN -0.103 nan 8.300 nan 0.000 0.472 207 K N 0.311 120.848 120.400 0.229 0.000 2.063 207 K HA -0.265 4.063 4.320 0.012 0.000 0.208 207 K C 2.507 179.162 176.600 0.092 0.000 1.048 207 K CA 1.627 57.999 56.287 0.142 0.000 0.928 207 K CB -0.333 32.238 32.500 0.118 0.000 0.713 207 K HN 0.233 nan 8.250 nan 0.000 0.442 208 R N -0.343 120.211 120.500 0.090 0.000 2.080 208 R HA -0.158 4.189 4.340 0.012 0.000 0.236 208 R C 2.147 178.367 176.300 -0.132 0.000 1.137 208 R CA 2.056 58.151 56.100 -0.008 0.000 0.943 208 R CB -0.369 29.940 30.300 0.014 0.000 0.846 208 R HN 0.190 nan 8.270 nan 0.000 0.431 209 F N -0.469 119.428 119.950 -0.088 0.000 2.325 209 F HA -0.156 4.378 4.527 0.012 0.000 0.299 209 F C 2.234 177.914 175.800 -0.201 0.000 1.090 209 F CA 0.776 58.683 58.000 -0.154 0.000 1.392 209 F CB -0.410 38.474 39.000 -0.194 0.000 1.053 209 F HN 0.283 nan 8.300 nan 0.000 0.521 210 W N 1.852 122.961 121.300 -0.319 0.000 2.378 210 W HA -0.170 4.497 4.660 0.010 0.000 0.313 210 W C 1.652 178.097 176.519 -0.124 0.000 1.197 210 W CA 1.882 59.044 57.345 -0.305 0.000 1.304 210 W CB -0.511 28.708 29.460 -0.402 0.000 1.148 210 W HN 0.110 nan 8.180 nan 0.000 0.494 211 E N -0.198 120.095 120.200 0.155 0.000 2.268 211 E HA -0.161 4.197 4.350 0.012 0.000 0.195 211 E C 2.202 178.854 176.600 0.085 0.000 0.995 211 E CA 0.809 57.279 56.400 0.118 0.000 0.836 211 E CB -0.117 29.657 29.700 0.123 0.000 0.763 211 E HN 0.270 nan 8.360 nan 0.000 0.491 212 R N -0.015 120.473 120.500 -0.020 0.000 2.223 212 R HA 0.149 4.496 4.340 0.012 0.000 0.198 212 R C 2.250 178.473 176.300 -0.128 0.000 0.984 212 R CA 0.556 56.597 56.100 -0.097 0.000 1.018 212 R CB 0.070 30.264 30.300 -0.178 0.000 0.945 212 R HN 0.051 nan 8.270 nan 0.000 0.479 213 A N 2.186 124.950 122.820 -0.094 0.000 1.927 213 A HA -0.247 4.081 4.320 0.012 0.000 0.220 213 A C 1.939 179.462 177.584 -0.102 0.000 1.185 213 A CA 1.980 53.949 52.037 -0.113 0.000 0.639 213 A CB -0.916 17.953 19.000 -0.219 0.000 0.820 213 A HN 0.529 nan 8.150 nan 0.000 0.451 214 H N -0.541 118.427 119.070 -0.170 0.000 2.521 214 H HA 0.068 4.632 4.556 0.013 0.000 0.286 214 H C 1.574 176.862 175.328 -0.067 0.000 1.034 214 H CA 1.304 57.279 56.048 -0.122 0.000 1.278 214 H CB -0.650 29.041 29.762 -0.119 0.000 1.386 214 H HN 0.476 nan 8.280 nan 0.000 0.567 215 L N 0.732 121.591 121.223 -0.606 0.000 2.478 215 L HA 0.014 4.362 4.340 0.012 0.000 0.223 215 L C 0.555 177.316 176.870 -0.181 0.000 1.140 215 L CA 0.235 54.823 54.840 -0.421 0.000 0.842 215 L CB -0.107 41.707 42.059 -0.408 0.000 0.953 215 L HN 0.049 nan 8.230 nan 0.000 0.452 216 E N 0.824 120.949 120.200 -0.126 0.000 2.366 216 E HA -0.006 4.352 4.350 0.012 0.000 0.266 216 E C 1.192 177.773 176.600 -0.032 0.000 1.015 216 E CA 0.317 56.684 56.400 -0.055 0.000 0.906 216 E CB 1.156 30.841 29.700 -0.026 0.000 0.979 216 E HN 0.181 nan 8.360 nan 0.000 0.443 217 T N -0.376 114.168 114.554 -0.016 0.000 3.065 217 T HA 0.093 4.450 4.350 0.012 0.000 0.252 217 T C 0.481 175.189 174.700 0.013 0.000 1.099 217 T CA 0.085 62.185 62.100 -0.001 0.000 1.063 217 T CB 0.354 69.221 68.868 -0.002 0.000 0.948 217 T HN 0.228 nan 8.240 nan 0.000 0.506 218 E N 1.449 121.660 120.200 0.018 0.000 2.183 218 E HA 0.469 4.826 4.350 0.012 0.000 0.271 218 E C -1.531 175.095 176.600 0.044 0.000 0.919 218 E CA -0.772 55.647 56.400 0.032 0.000 0.781 218 E CB 1.470 31.190 29.700 0.034 0.000 1.140 218 E HN 0.133 nan 8.360 nan 0.000 0.402 219 D N 1.114 121.544 120.400 0.051 0.000 2.233 219 D HA 0.151 4.798 4.640 0.012 0.000 0.240 219 D C 0.318 176.675 176.300 0.095 0.000 1.074 219 D CA -0.312 53.724 54.000 0.061 0.000 0.838 219 D CB 1.191 42.019 40.800 0.048 0.000 1.124 219 D HN 0.446 nan 8.370 nan 0.000 0.475 220 T N -0.835 113.803 114.554 0.140 0.000 3.004 220 T HA 0.031 4.389 4.350 0.012 0.000 0.266 220 T C 1.707 176.560 174.700 0.254 0.000 0.986 220 T CA 0.463 62.709 62.100 0.243 0.000 0.902 220 T CB -0.287 68.823 68.868 0.404 0.000 1.118 220 T HN 0.255 nan 8.240 nan 0.000 0.522 221 S N 2.277 118.044 115.700 0.112 0.000 2.387 221 S HA 0.021 4.498 4.470 0.012 0.000 0.230 221 S C 1.993 176.642 174.600 0.081 0.000 1.035 221 S CA 0.884 59.108 58.200 0.040 0.000 1.014 221 S CB -0.775 62.431 63.200 0.012 0.000 0.836 221 S HN 0.769 nan 8.310 nan 0.000 0.466 222 A N 0.509 123.385 122.820 0.092 0.000 2.460 222 A HA 0.470 4.798 4.320 0.012 0.000 0.258 222 A C 0.392 178.038 177.584 0.104 0.000 1.300 222 A CA -0.485 51.599 52.037 0.078 0.000 0.913 222 A CB 0.062 19.089 19.000 0.046 0.000 1.031 222 A HN 0.592 nan 8.150 nan 0.000 0.512 223 E N -0.243 120.058 120.200 0.169 0.000 2.336 223 E HA 0.271 4.629 4.350 0.012 0.000 0.267 223 E C -0.932 175.803 176.600 0.226 0.000 0.906 223 E CA -0.873 55.626 56.400 0.164 0.000 0.781 223 E CB 1.300 31.085 29.700 0.143 0.000 1.261 223 E HN 0.498 nan 8.360 nan 0.000 0.436 224 N N 0.805 119.599 118.700 0.155 0.000 2.508 224 N HA 0.145 4.893 4.740 0.012 0.000 0.264 224 N C -1.175 174.416 175.510 0.135 0.000 1.216 224 N CA 0.037 53.187 53.050 0.167 0.000 0.943 224 N CB 0.629 39.179 38.487 0.105 0.000 1.113 224 N HN 0.217 nan 8.380 nan 0.000 0.447 225 F N 2.065 121.991 119.950 -0.041 0.000 2.427 225 F HA 0.287 4.822 4.527 0.012 0.000 0.346 225 F C -0.849 174.897 175.800 -0.089 0.000 1.120 225 F CA -0.874 56.969 58.000 -0.262 0.000 1.033 225 F CB 0.726 39.317 39.000 -0.682 0.000 1.126 225 F HN 0.449 nan 8.300 nan 0.000 0.462 226 W N 8.716 129.594 121.300 -0.703 0.000 2.357 226 W HA 0.303 4.970 4.660 0.012 0.000 0.317 226 W C -1.670 174.503 176.519 -0.576 0.000 1.101 226 W CA -1.524 55.557 57.345 -0.439 0.000 1.380 226 W CB -0.156 29.104 29.460 -0.332 0.000 1.266 226 W HN 0.429 nan 8.180 nan 0.000 0.419 227 Y N 4.571 124.964 120.300 0.155 0.000 2.359 227 Y HA 0.244 4.802 4.550 0.012 0.000 0.334 227 Y C 0.678 176.609 175.900 0.051 0.000 1.058 227 Y CA 0.228 58.354 58.100 0.043 0.000 1.244 227 Y CB 0.889 39.103 38.460 -0.410 0.000 1.187 227 Y HN 0.257 nan 8.280 nan 0.000 0.510 228 Q N 4.880 124.798 119.800 0.197 0.000 2.444 228 Q HA 0.322 4.669 4.340 0.012 0.000 0.251 228 Q C -1.622 174.498 176.000 0.200 0.000 0.939 228 Q CA -0.703 55.140 55.803 0.066 0.000 0.740 228 Q CB 1.620 30.244 28.738 -0.190 0.000 1.308 228 Q HN 0.777 nan 8.270 nan 0.000 0.461 229 Y N -2.173 118.174 120.300 0.079 0.000 2.764 229 Y HA 0.609 5.167 4.550 0.013 0.000 0.331 229 Y C -0.981 174.986 175.900 0.112 0.000 1.280 229 Y CA -1.236 56.916 58.100 0.087 0.000 1.065 229 Y CB 1.014 39.543 38.460 0.116 0.000 1.319 229 Y HN 0.059 nan 8.280 nan 0.000 0.453 230 T N 2.258 116.944 114.554 0.220 0.000 2.753 230 T HA 0.161 4.519 4.350 0.012 0.000 0.297 230 T C -0.956 173.903 174.700 0.264 0.000 0.981 230 T CA -0.372 61.806 62.100 0.129 0.000 0.956 230 T CB -0.234 68.690 68.868 0.094 0.000 0.936 230 T HN 0.660 nan 8.240 nan 0.000 0.463 231 H N 6.260 125.388 119.070 0.096 0.000 2.767 231 H HA 0.131 4.694 4.556 0.012 0.000 0.316 231 H C -1.598 173.738 175.328 0.013 0.000 1.059 231 H CA -1.994 54.151 56.048 0.163 0.000 1.461 231 H CB 1.664 31.513 29.762 0.144 0.000 1.475 231 H HN 0.319 nan 8.280 nan 0.000 0.531 232 P HA -0.132 nan 4.420 nan 0.000 0.223 232 P C 1.089 178.372 177.300 -0.027 0.000 1.144 232 P CA 0.677 63.719 63.100 -0.096 0.000 0.783 232 P CB 0.659 32.242 31.700 -0.195 0.000 0.771 233 V N -2.206 117.752 119.914 0.073 0.000 2.743 233 V HA -0.027 4.101 4.120 0.012 0.000 0.237 233 V C 2.063 178.144 176.094 -0.021 0.000 1.113 233 V CA 1.002 63.259 62.300 -0.071 0.000 1.141 233 V CB -1.119 30.503 31.823 -0.335 0.000 0.873 233 V HN -0.134 nan 8.190 nan 0.000 0.486 234 Y N 1.581 121.952 120.300 0.118 0.000 2.546 234 Y HA 0.510 5.067 4.550 0.012 0.000 0.287 234 Y C 1.583 177.489 175.900 0.009 0.000 1.158 234 Y CA 0.145 58.215 58.100 -0.049 0.000 1.307 234 Y CB -0.811 37.501 38.460 -0.247 0.000 1.036 234 Y HN 0.367 nan 8.280 nan 0.000 0.532 235 G N 0.533 109.439 108.800 0.178 0.000 2.584 235 G HA2 -0.266 3.701 3.960 0.012 0.000 0.229 235 G HA3 -0.266 3.701 3.960 0.012 0.000 0.229 235 G C -0.922 174.021 174.900 0.072 0.000 1.320 235 G CA -0.578 44.585 45.100 0.104 0.000 0.891 235 G HN 0.147 nan 8.290 nan 0.000 0.573 236 L N 0.731 121.970 121.223 0.026 0.000 2.562 236 L HA 0.589 4.937 4.340 0.012 0.000 0.271 236 L C 0.427 177.271 176.870 -0.044 0.000 1.167 236 L CA 0.506 55.335 54.840 -0.017 0.000 0.917 236 L CB -0.308 41.748 42.059 -0.005 0.000 1.187 236 L HN 0.511 nan 8.230 nan 0.000 0.482 237 L N 4.010 125.161 121.223 -0.121 0.000 2.341 237 L HA 0.650 4.997 4.340 0.012 0.000 0.267 237 L C -0.241 176.613 176.870 -0.027 0.000 1.009 237 L CA -0.660 54.134 54.840 -0.077 0.000 0.819 237 L CB 2.055 44.081 42.059 -0.054 0.000 1.323 237 L HN 0.587 nan 8.230 nan 0.000 0.425 238 S N 1.534 117.303 115.700 0.115 0.000 2.706 238 S HA 0.674 5.152 4.470 0.012 0.000 0.270 238 S C -1.559 173.217 174.600 0.294 0.000 1.163 238 S CA -0.452 57.884 58.200 0.226 0.000 1.042 238 S CB 0.632 63.995 63.200 0.272 0.000 1.079 238 S HN 0.507 nan 8.310 nan 0.000 0.474 239 Y N 1.040 121.484 120.300 0.240 0.000 2.609 239 Y HA 0.796 5.353 4.550 0.012 0.000 0.336 239 Y C -1.349 174.642 175.900 0.152 0.000 1.129 239 Y CA -1.339 56.825 58.100 0.107 0.000 1.040 239 Y CB 0.874 39.396 38.460 0.105 0.000 1.310 239 Y HN 0.349 nan 8.280 nan 0.000 0.460 240 V N 1.921 121.945 119.914 0.183 0.000 2.495 240 V HA 0.647 4.775 4.120 0.012 0.000 0.298 240 V C -0.718 175.595 176.094 0.365 0.000 1.031 240 V CA -0.335 62.050 62.300 0.142 0.000 0.871 240 V CB 1.671 33.400 31.823 -0.157 0.000 0.988 240 V HN 0.964 nan 8.190 nan 0.000 0.432 241 S N 5.018 121.022 115.700 0.506 0.000 2.422 241 S HA 0.595 5.072 4.470 0.012 0.000 0.298 241 S C -0.168 174.665 174.600 0.387 0.000 1.118 241 S CA -0.431 58.137 58.200 0.613 0.000 1.083 241 S CB 0.554 64.296 63.200 0.904 0.000 0.971 241 S HN 0.906 nan 8.310 nan 0.000 0.478 242 S N 4.598 120.456 115.700 0.262 0.000 2.472 242 S HA 0.525 5.002 4.470 0.012 0.000 0.303 242 S C -0.387 174.227 174.600 0.023 0.000 1.099 242 S CA -0.840 57.435 58.200 0.124 0.000 1.077 242 S CB 1.320 64.561 63.200 0.068 0.000 1.031 242 S HN 0.773 nan 8.310 nan 0.000 0.487 243 R N 1.733 122.210 120.500 -0.039 0.000 2.360 243 R HA 0.477 4.825 4.340 0.012 0.000 0.318 243 R C -1.131 175.087 176.300 -0.137 0.000 0.950 243 R CA -0.203 55.765 56.100 -0.219 0.000 0.837 243 R CB 0.859 30.990 30.300 -0.281 0.000 1.165 243 R HN 0.648 nan 8.270 nan 0.000 0.458 244 S N 2.890 118.501 115.700 -0.148 0.000 2.489 244 S HA 0.285 4.762 4.470 0.012 0.000 0.291 244 S C -0.805 173.741 174.600 -0.090 0.000 1.151 244 S CA -0.624 57.526 58.200 -0.084 0.000 1.082 244 S CB 1.908 65.075 63.200 -0.055 0.000 1.019 244 S HN 0.582 nan 8.310 nan 0.000 0.492 245 Q N 1.958 121.727 119.800 -0.052 0.000 2.309 245 Q HA 0.701 5.048 4.340 0.012 0.000 0.264 245 Q C -1.186 174.805 176.000 -0.016 0.000 1.008 245 Q CA -0.786 54.992 55.803 -0.041 0.000 0.853 245 Q CB 1.243 29.964 28.738 -0.027 0.000 1.314 245 Q HN 0.800 nan 8.270 nan 0.000 0.448 246 I N 0.563 121.123 120.570 -0.018 0.000 2.498 246 I HA 0.700 4.877 4.170 0.012 0.000 0.290 246 I C -2.727 173.392 176.117 0.003 0.000 1.032 246 I CA -2.633 58.667 61.300 -0.000 0.000 1.073 246 I CB 2.297 40.297 38.000 -0.000 0.000 1.251 246 I HN 0.401 nan 8.210 nan 0.000 0.426 247 P HA 0.372 nan 4.420 nan 0.000 0.286 247 P C -0.694 176.525 177.300 -0.134 0.000 1.261 247 P CA -0.050 63.078 63.100 0.047 0.000 0.821 247 P CB 1.711 33.533 31.700 0.203 0.000 1.013 248 T N -1.460 112.923 114.554 -0.284 0.000 2.864 248 T HA 0.557 4.914 4.350 0.012 0.000 0.299 248 T C 0.214 174.517 174.700 -0.661 0.000 1.166 248 T CA -0.558 61.195 62.100 -0.579 0.000 1.007 248 T CB 0.794 69.639 68.868 -0.038 0.000 1.219 248 T HN 0.420 nan 8.240 nan 0.000 0.506 252 L N -1.042 120.236 121.223 0.092 0.000 2.482 252 L HA 0.787 5.135 4.340 0.012 0.000 0.273 252 L C -0.322 176.546 176.870 -0.003 0.000 1.228 252 L CA -0.198 54.668 54.840 0.043 0.000 0.827 252 L CB 0.184 42.255 42.059 0.020 0.000 1.099 252 L HN 0.437 nan 8.230 nan 0.000 0.494 253 L N 1.892 123.062 121.223 -0.088 0.000 2.386 253 L HA 0.608 4.955 4.340 0.012 0.000 0.271 253 L C -0.120 176.682 176.870 -0.113 0.000 0.993 253 L CA -0.254 54.466 54.840 -0.201 0.000 0.819 253 L CB 2.083 43.929 42.059 -0.355 0.000 1.294 253 L HN 0.897 nan 8.230 nan 0.000 0.414 257 T N -0.225 114.284 114.554 -0.076 0.000 2.893 257 T HA 0.491 4.848 4.350 0.012 0.000 0.291 257 T C -0.998 173.840 174.700 0.230 0.000 1.028 257 T CA -0.868 61.211 62.100 -0.035 0.000 0.995 257 T CB 1.997 70.848 68.868 -0.028 0.000 1.051 257 T HN 0.297 nan 8.240 nan 0.000 0.470 258 Y N 1.612 121.898 120.300 -0.024 0.000 2.402 258 Y HA 0.501 5.058 4.550 0.012 0.000 0.332 258 Y C 0.136 176.093 175.900 0.095 0.000 0.960 258 Y CA -2.388 55.744 58.100 0.055 0.000 1.228 258 Y CB 0.440 38.756 38.460 -0.240 0.000 1.120 258 Y HN 0.605 nan 8.280 nan 0.000 0.491 259 I N 7.312 128.066 120.570 0.305 0.000 2.325 259 I HA 0.226 4.404 4.170 0.012 0.000 0.291 259 I C -2.057 174.203 176.117 0.237 0.000 1.019 259 I CA -2.002 59.420 61.300 0.203 0.000 1.302 259 I CB 1.380 39.429 38.000 0.083 0.000 1.401 259 I HN 0.294 nan 8.210 nan 0.000 0.485 260 P HA 0.114 nan 4.420 nan 0.000 0.275 260 P C -0.227 177.071 177.300 -0.004 0.000 1.227 260 P CA -0.035 63.090 63.100 0.041 0.000 0.781 260 P CB 1.176 32.789 31.700 -0.144 0.000 0.906 261 L N 1.504 122.725 121.223 -0.004 0.000 3.267 261 L HA 0.230 4.577 4.340 0.012 0.000 0.289 261 L C 0.562 177.455 176.870 0.038 0.000 1.260 261 L CA 0.010 54.840 54.840 -0.018 0.000 1.034 261 L CB 0.349 42.349 42.059 -0.100 0.000 1.413 261 L HN 0.466 nan 8.230 nan 0.000 0.594 262 S N -3.081 112.617 115.700 -0.002 0.000 2.537 262 S HA 0.495 4.972 4.470 0.012 0.000 0.270 262 S C -2.587 171.983 174.600 -0.049 0.000 1.142 262 S CA -0.965 57.232 58.200 -0.004 0.000 0.870 262 S CB 2.147 65.356 63.200 0.015 0.000 1.112 262 S HN -0.241 nan 8.310 nan 0.000 0.466 263 P HA -0.030 nan 4.420 nan 0.000 0.216 263 P C 1.576 178.832 177.300 -0.073 0.000 1.150 263 P CA 2.079 65.150 63.100 -0.048 0.000 0.843 263 P CB -0.097 31.587 31.700 -0.028 0.000 0.787 264 A N -1.044 121.734 122.820 -0.071 0.000 1.930 264 A HA -0.142 4.185 4.320 0.012 0.000 0.217 264 A C 2.147 179.631 177.584 -0.166 0.000 1.175 264 A CA 2.188 54.173 52.037 -0.086 0.000 0.627 264 A CB -1.734 17.234 19.000 -0.054 0.000 0.815 264 A HN 0.178 nan 8.150 nan 0.000 0.443 265 T N -0.436 113.983 114.554 -0.225 0.000 2.857 265 T HA -0.090 4.267 4.350 0.012 0.000 0.266 265 T C 1.986 176.316 174.700 -0.616 0.000 1.048 265 T CA 1.755 63.567 62.100 -0.480 0.000 1.139 265 T CB -0.533 68.085 68.868 -0.417 0.000 0.874 265 T HN 0.500 nan 8.240 nan 0.000 0.455 266 T N 2.269 116.631 114.554 -0.321 0.000 2.684 266 T HA -0.130 4.227 4.350 0.012 0.000 0.267 266 T C 1.714 176.331 174.700 -0.138 0.000 1.036 266 T CA 1.428 63.414 62.100 -0.190 0.000 1.148 266 T CB -0.509 68.303 68.868 -0.094 0.000 0.863 266 T HN 0.324 nan 8.240 nan 0.000 0.436 267 D N 0.833 121.156 120.400 -0.127 0.000 2.117 267 D HA -0.037 4.610 4.640 0.012 0.000 0.197 267 D C 2.024 178.268 176.300 -0.093 0.000 0.987 267 D CA 0.502 54.451 54.000 -0.084 0.000 0.829 267 D CB -0.511 40.248 40.800 -0.067 0.000 0.961 267 D HN 0.201 nan 8.370 nan 0.000 0.460 268 L N 0.071 121.194 121.223 -0.167 0.000 2.017 268 L HA -0.145 4.202 4.340 0.012 0.000 0.208 268 L C 1.974 178.824 176.870 -0.034 0.000 1.073 268 L CA 1.615 56.354 54.840 -0.169 0.000 0.745 268 L CB -0.680 41.205 42.059 -0.291 0.000 0.894 268 L HN -0.131 nan 8.230 nan 0.000 0.432 269 F N 0.456 120.296 119.950 -0.184 0.000 2.171 269 F HA -0.068 4.467 4.527 0.012 0.000 0.300 269 F C 2.650 178.375 175.800 -0.124 0.000 1.090 269 F CA 0.723 58.612 58.000 -0.186 0.000 1.293 269 F CB -1.816 37.065 39.000 -0.198 0.000 1.013 269 F HN 0.255 nan 8.300 nan 0.000 0.486 270 A N -0.144 122.724 122.820 0.080 0.000 1.933 270 A HA -0.243 4.085 4.320 0.012 0.000 0.218 270 A C 2.247 179.836 177.584 0.008 0.000 1.175 270 A CA 1.980 54.033 52.037 0.027 0.000 0.628 270 A CB -0.660 18.343 19.000 0.005 0.000 0.814 270 A HN 0.249 nan 8.150 nan 0.000 0.444 271 K N 0.106 120.504 120.400 -0.002 0.000 2.057 271 K HA 0.002 4.329 4.320 0.012 0.000 0.207 271 K C 1.682 178.278 176.600 -0.007 0.000 1.049 271 K CA 1.474 57.755 56.287 -0.011 0.000 0.931 271 K CB -0.511 31.973 32.500 -0.026 0.000 0.714 271 K HN 0.460 nan 8.250 nan 0.000 0.440 272 L N 0.686 121.905 121.223 -0.006 0.000 2.217 272 L HA -0.084 4.264 4.340 0.012 0.000 0.211 272 L C 2.243 179.105 176.870 -0.014 0.000 1.107 272 L CA 1.258 56.093 54.840 -0.008 0.000 0.783 272 L CB -0.515 41.538 42.059 -0.009 0.000 0.919 272 L HN 0.317 nan 8.230 nan 0.000 0.442 273 S N -2.128 113.562 115.700 -0.015 0.000 2.461 273 S HA -0.096 4.381 4.470 0.012 0.000 0.228 273 S C 1.841 176.433 174.600 -0.014 0.000 1.005 273 S CA 1.057 59.243 58.200 -0.024 0.000 0.942 273 S CB -0.312 62.872 63.200 -0.026 0.000 0.776 273 S HN 0.282 nan 8.310 nan 0.000 0.514 274 T N 1.500 116.049 114.554 -0.008 0.000 2.896 274 T HA 0.079 4.437 4.350 0.012 0.000 0.263 274 T C 1.787 176.486 174.700 -0.003 0.000 1.050 274 T CA 1.189 63.286 62.100 -0.005 0.000 1.140 274 T CB -0.321 68.545 68.868 -0.003 0.000 0.877 274 T HN 0.296 nan 8.240 nan 0.000 0.457 275 V N 0.711 120.625 119.914 0.000 0.000 2.599 275 V HA 0.468 4.596 4.120 0.012 0.000 0.245 275 V C 1.090 177.186 176.094 0.004 0.000 1.046 275 V CA 0.587 62.890 62.300 0.005 0.000 1.065 275 V CB -0.487 31.343 31.823 0.012 0.000 0.703 275 V HN 0.460 nan 8.190 nan 0.000 0.464 276 A N 1.135 123.955 122.820 -0.000 0.000 2.340 276 A HA 0.452 4.779 4.320 0.012 0.000 0.268 276 A C 0.067 177.646 177.584 -0.009 0.000 1.100 276 A CA -0.395 51.640 52.037 -0.003 0.000 0.803 276 A CB -0.046 18.949 19.000 -0.008 0.000 1.043 276 A HN 0.563 nan 8.150 nan 0.000 0.488 277 N N 0.789 119.484 118.700 -0.008 0.000 2.482 277 N HA 0.094 4.841 4.740 0.012 0.000 0.260 277 N C 0.114 175.613 175.510 -0.018 0.000 1.236 277 N CA 0.077 53.120 53.050 -0.011 0.000 0.938 277 N CB 0.481 38.963 38.487 -0.008 0.000 1.128 277 N HN 0.735 nan 8.380 nan 0.000 0.448 278 Q N 1.285 121.073 119.800 -0.020 0.000 3.026 278 Q HA 0.072 4.419 4.340 0.012 0.000 0.258 278 Q C -1.223 174.761 176.000 -0.026 0.000 1.388 278 Q CA 0.122 55.908 55.803 -0.027 0.000 1.000 278 Q CB -0.152 28.570 28.738 -0.026 0.000 1.634 278 Q HN 0.425 nan 8.270 nan 0.000 0.571 279 D N 0.014 120.399 120.400 -0.026 0.000 2.643 279 D HA 0.508 5.155 4.640 0.012 0.000 0.283 279 D C -1.687 174.598 176.300 -0.024 0.000 1.242 279 D CA -0.507 53.479 54.000 -0.022 0.000 0.863 279 D CB 2.262 43.054 40.800 -0.015 0.000 1.382 279 D HN 0.117 nan 8.370 nan 0.000 0.444 280 V N 1.766 121.667 119.914 -0.021 0.000 2.686 280 V HA 0.447 4.574 4.120 0.012 0.000 0.306 280 V C -0.315 175.769 176.094 -0.016 0.000 1.065 280 V CA -0.831 61.456 62.300 -0.021 0.000 0.894 280 V CB 1.866 33.672 31.823 -0.028 0.000 1.004 280 V HN 0.585 nan 8.190 nan 0.000 0.424 281 I N 4.301 124.862 120.570 -0.015 0.000 2.353 281 I HA 0.527 4.705 4.170 0.012 0.000 0.293 281 I C 0.370 176.473 176.117 -0.024 0.000 0.992 281 I CA -0.455 60.837 61.300 -0.013 0.000 1.268 281 I CB 0.779 38.776 38.000 -0.006 0.000 1.387 281 I HN 0.631 nan 8.210 nan 0.000 0.478 282 R N 5.950 126.434 120.500 -0.027 0.000 2.308 282 R HA 0.469 4.817 4.340 0.012 0.000 0.305 282 R C -0.327 175.919 176.300 -0.090 0.000 1.053 282 R CA -0.080 55.990 56.100 -0.051 0.000 0.957 282 R CB 1.040 31.320 30.300 -0.034 0.000 1.022 282 R HN 0.706 nan 8.270 nan 0.000 0.461 283 L N 1.684 122.794 121.223 -0.188 0.000 3.192 283 L HA 0.513 4.860 4.340 0.012 0.000 0.200 283 L C 0.158 176.454 176.870 -0.957 0.000 1.356 283 L CA -0.600 53.992 54.840 -0.412 0.000 2.253 283 L CB -0.444 41.475 42.059 -0.233 0.000 2.210 283 L HN 0.581 nan 8.230 nan 0.000 0.943 284 A N 1.705 123.857 122.820 -1.114 0.000 2.498 284 A HA 0.334 4.661 4.320 0.012 0.000 0.239 284 A C -2.307 175.105 177.584 -0.288 0.000 1.068 284 A CA -0.786 50.753 52.037 -0.830 0.000 0.766 284 A CB -0.911 17.915 19.000 -0.289 0.000 1.003 284 A HN 0.176 nan 8.150 nan 0.000 0.497 285 P HA 0.234 nan 4.420 nan 0.000 0.271 285 P C -0.916 176.454 177.300 0.116 0.000 1.216 285 P CA 0.168 63.257 63.100 -0.018 0.000 0.776 285 P CB 0.432 32.114 31.700 -0.030 0.000 0.881 286 W N 3.730 124.988 121.300 -0.070 0.000 3.573 286 W HA 0.378 5.046 4.660 0.013 0.000 0.306 286 W C -2.566 173.933 176.519 -0.034 0.000 1.227 286 W CA -1.389 55.931 57.345 -0.040 0.000 1.212 286 W CB 0.918 30.362 29.460 -0.027 0.000 1.331 286 W HN 0.288 nan 8.180 nan 0.000 0.524 287 P HA 0.383 nan 4.420 nan 0.000 0.274 287 P C -0.249 176.752 177.300 -0.499 0.000 1.237 287 P CA -0.341 62.019 63.100 -1.234 0.000 0.793 287 P CB 0.809 31.831 31.700 -1.129 0.000 0.977 288 R N 0.000 120.282 120.500 -0.364 0.000 2.786 288 R HA 0.000 4.347 4.340 0.012 0.000 0.208 288 R CA 0.000 55.989 56.100 -0.184 0.000 0.921 288 R CB 0.000 30.235 30.300 -0.109 0.000 0.687 288 R HN 0.000 nan 8.270 nan 0.000 0.535