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 1u3h_1_G DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGSGI VVYQSPGDIG QYTFEFDGDE LFYVDLDKKE TIWMLPEFAQ DATA SEQUENCE LRSFDPQGGL QNIATGKHNL GVLTKRSNST PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVAD GVYETSFFVN RDYSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWEP E 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.097 176.117 -0.033 0.000 1.063 1 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 1 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 2 E N 2.408 122.588 120.200 -0.033 0.000 2.248 2 E HA 0.973 5.323 4.350 -0.000 0.000 0.267 2 E C -1.191 175.383 176.600 -0.044 0.000 0.877 2 E CA -0.859 55.516 56.400 -0.043 0.000 0.759 2 E CB 2.509 32.184 29.700 -0.041 0.000 1.182 2 E HN 0.928 nan 8.360 nan 0.000 0.418 3 A N 2.010 124.794 122.820 -0.061 0.000 2.599 3 A HA 0.456 4.776 4.320 -0.000 0.000 0.290 3 A C -0.635 176.878 177.584 -0.117 0.000 1.101 3 A CA -0.757 51.241 52.037 -0.064 0.000 0.674 3 A CB 1.120 20.094 19.000 -0.043 0.000 1.277 3 A HN 0.594 nan 8.150 nan 0.000 0.419 4 D N 0.443 120.756 120.400 -0.144 0.000 2.277 4 D HA 0.111 4.751 4.640 -0.000 0.000 0.208 4 D C -0.041 175.873 176.300 -0.644 0.000 0.962 4 D CA 1.543 55.349 54.000 -0.324 0.000 0.865 4 D CB 0.036 40.676 40.800 -0.266 0.000 0.939 4 D HN 0.484 nan 8.370 nan 0.000 0.510 5 H N -1.282 117.737 119.070 -0.085 0.000 3.046 5 H HA 0.430 4.986 4.556 -0.000 0.000 0.363 5 H C -1.087 174.101 175.328 -0.233 0.000 1.203 5 H CA -0.605 55.322 56.048 -0.202 0.000 1.169 5 H CB 2.010 31.701 29.762 -0.119 0.000 1.851 5 H HN -0.332 nan 8.280 nan 0.000 0.546 6 V N 1.339 121.096 119.914 -0.261 0.000 2.569 6 V HA 0.515 4.635 4.120 -0.000 0.000 0.301 6 V C 0.272 176.209 176.094 -0.263 0.000 1.044 6 V CA -0.798 61.385 62.300 -0.195 0.000 0.874 6 V CB 1.954 33.697 31.823 -0.135 0.000 1.002 6 V HN 0.911 nan 8.190 nan 0.000 0.424 7 G N 2.447 111.191 108.800 -0.092 0.000 2.417 7 G HA2 0.643 4.603 3.960 -0.000 0.000 0.320 7 G HA3 0.643 4.603 3.960 -0.000 0.000 0.320 7 G C -0.520 174.338 174.900 -0.070 0.000 1.204 7 G CA -0.246 44.862 45.100 0.015 0.000 0.923 7 G HN 0.600 nan 8.290 nan 0.000 0.466 8 S N -0.053 115.572 115.700 -0.125 0.000 2.726 8 S HA 0.642 5.112 4.470 -0.000 0.000 0.308 8 S C 1.185 175.490 174.600 -0.493 0.000 1.115 8 S CA 0.274 58.345 58.200 -0.216 0.000 0.965 8 S CB 1.494 64.612 63.200 -0.136 0.000 1.145 8 S HN 1.623 nan 8.310 nan 0.000 0.532 9 G N 1.326 109.585 108.800 -0.902 0.000 2.425 9 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.298 9 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.298 9 G C 0.055 174.687 174.900 -0.447 0.000 0.837 9 G CA 0.460 45.276 45.100 -0.474 0.000 0.961 9 G HN 0.588 nan 8.290 nan 0.000 0.496 10 I N -0.380 119.945 120.570 -0.408 0.000 2.668 10 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 10 I C 0.657 176.675 176.117 -0.165 0.000 1.168 10 I CA 0.027 61.206 61.300 -0.203 0.000 1.424 10 I CB 0.764 38.696 38.000 -0.115 0.000 1.377 10 I HN -0.136 nan 8.210 nan 0.000 0.560 11 V N 7.634 127.556 119.914 0.014 0.000 2.513 11 V HA 0.453 4.573 4.120 -0.000 0.000 0.299 11 V C -0.116 176.082 176.094 0.173 0.000 1.035 11 V CA -0.602 61.793 62.300 0.158 0.000 0.889 11 V CB 2.152 34.120 31.823 0.242 0.000 0.988 11 V HN 0.401 nan 8.190 nan 0.000 0.440 12 V N 4.902 124.933 119.914 0.196 0.000 2.488 12 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 12 V C -1.517 174.674 176.094 0.162 0.000 1.027 12 V CA -0.634 61.765 62.300 0.165 0.000 0.862 12 V CB 1.554 33.426 31.823 0.083 0.000 1.008 12 V HN 0.776 nan 8.190 nan 0.000 0.428 13 Y N 5.112 125.449 120.300 0.062 0.000 2.361 13 Y HA 0.680 5.229 4.550 -0.000 0.000 0.337 13 Y C -0.059 175.854 175.900 0.021 0.000 0.965 13 Y CA -0.434 57.693 58.100 0.044 0.000 1.091 13 Y CB 1.869 40.367 38.460 0.064 0.000 1.182 13 Y HN 0.718 nan 8.280 nan 0.000 0.450 14 Q N 2.744 122.493 119.800 -0.085 0.000 2.456 14 Q HA 0.850 5.190 4.340 -0.000 0.000 0.283 14 Q C -1.631 174.358 176.000 -0.018 0.000 1.084 14 Q CA -1.117 54.685 55.803 -0.001 0.000 0.801 14 Q CB 2.629 31.321 28.738 -0.078 0.000 1.434 14 Q HN 0.603 nan 8.270 nan 0.000 0.419 15 S N -0.066 115.660 115.700 0.043 0.000 2.588 15 S HA 0.741 5.211 4.470 -0.000 0.000 0.275 15 S C -2.353 172.255 174.600 0.013 0.000 1.130 15 S CA -0.924 57.300 58.200 0.040 0.000 0.855 15 S CB 1.020 64.274 63.200 0.090 0.000 1.116 15 S HN 0.747 nan 8.310 nan 0.000 0.472 16 P HA 0.549 nan 4.420 nan 0.000 0.272 16 P C 0.948 178.250 177.300 0.003 0.000 1.240 16 P CA 0.524 63.627 63.100 0.005 0.000 0.791 16 P CB 0.034 31.726 31.700 -0.014 0.000 0.978 17 G N -0.096 108.706 108.800 0.004 0.000 2.195 17 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.224 17 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.224 17 G C 0.185 175.057 174.900 -0.046 0.000 0.990 17 G CA 0.173 45.265 45.100 -0.014 0.000 0.639 17 G HN 0.655 nan 8.290 nan 0.000 0.514 18 D N -0.031 120.341 120.400 -0.045 0.000 2.701 18 D HA -0.172 4.467 4.640 -0.000 0.000 0.235 18 D C 0.742 176.779 176.300 -0.439 0.000 1.155 18 D CA 1.423 55.343 54.000 -0.133 0.000 0.649 18 D CB -1.135 39.733 40.800 0.113 0.000 1.050 18 D HN 0.702 nan 8.370 nan 0.000 0.425 19 I N 0.783 121.108 120.570 -0.409 0.000 2.505 19 I HA 0.243 4.412 4.170 -0.000 0.000 0.287 19 I C 1.504 177.313 176.117 -0.513 0.000 1.104 19 I CA 0.324 61.415 61.300 -0.348 0.000 1.387 19 I CB 1.031 38.900 38.000 -0.219 0.000 1.404 19 I HN 0.008 nan 8.210 nan 0.000 0.528 20 G N 5.295 113.877 108.800 -0.365 0.000 2.569 20 G HA2 0.625 4.585 3.960 -0.000 0.000 0.300 20 G HA3 0.625 4.585 3.960 -0.000 0.000 0.300 20 G C -1.558 173.319 174.900 -0.038 0.000 1.269 20 G CA -0.424 44.539 45.100 -0.228 0.000 0.959 20 G HN 0.549 nan 8.290 nan 0.000 0.478 21 Q N -0.513 119.325 119.800 0.063 0.000 2.295 21 Q HA 0.451 4.791 4.340 -0.000 0.000 0.268 21 Q C -2.422 173.714 176.000 0.227 0.000 1.010 21 Q CA -0.822 55.045 55.803 0.107 0.000 0.856 21 Q CB 2.750 31.513 28.738 0.041 0.000 1.349 21 Q HN 0.599 nan 8.270 nan 0.000 0.412 22 Y N 2.594 122.980 120.300 0.142 0.000 2.326 22 Y HA 0.560 5.109 4.550 -0.000 0.000 0.329 22 Y C -1.097 174.918 175.900 0.192 0.000 0.973 22 Y CA -0.059 58.152 58.100 0.185 0.000 1.162 22 Y CB 1.742 40.341 38.460 0.231 0.000 1.147 22 Y HN 0.678 nan 8.280 nan 0.000 0.456 23 T N 1.854 116.296 114.554 -0.188 0.000 2.883 23 T HA 0.649 4.999 4.350 -0.000 0.000 0.296 23 T C -1.564 173.003 174.700 -0.222 0.000 1.117 23 T CA -0.723 61.291 62.100 -0.144 0.000 1.006 23 T CB 1.796 70.590 68.868 -0.124 0.000 1.191 23 T HN 0.276 nan 8.240 nan 0.000 0.508 24 F N 0.656 120.160 119.950 -0.743 0.000 2.493 24 F HA 0.604 5.130 4.527 -0.000 0.000 0.329 24 F C 0.229 175.774 175.800 -0.425 0.000 1.126 24 F CA -1.005 56.542 58.000 -0.754 0.000 0.937 24 F CB 2.124 40.266 39.000 -1.431 0.000 1.146 24 F HN 0.703 nan 8.300 nan 0.000 0.442 25 E N 3.100 123.240 120.200 -0.102 0.000 2.256 25 E HA 0.477 4.827 4.350 -0.000 0.000 0.267 25 E C -1.797 174.903 176.600 0.166 0.000 0.892 25 E CA -0.915 55.528 56.400 0.070 0.000 0.775 25 E CB 3.078 32.835 29.700 0.095 0.000 1.207 25 E HN 0.377 nan 8.360 nan 0.000 0.420 26 F N 2.327 122.334 119.950 0.095 0.000 2.579 26 F HA 0.214 4.741 4.527 -0.000 0.000 0.325 26 F C -0.744 175.140 175.800 0.140 0.000 1.162 26 F CA -0.724 57.339 58.000 0.104 0.000 0.946 26 F CB 1.026 40.109 39.000 0.138 0.000 1.211 26 F HN 0.417 nan 8.300 nan 0.000 0.447 27 D N 4.345 124.525 120.400 -0.367 0.000 2.751 27 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 27 D C 1.263 177.565 176.300 0.004 0.000 1.149 27 D CA 1.919 55.810 54.000 -0.182 0.000 0.682 27 D CB -1.133 39.598 40.800 -0.115 0.000 1.068 27 D HN 1.283 nan 8.370 nan 0.000 0.429 28 G N -0.963 107.873 108.800 0.059 0.000 2.205 28 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.261 28 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.261 28 G C -0.048 174.970 174.900 0.196 0.000 0.980 28 G CA 0.436 45.608 45.100 0.120 0.000 0.632 28 G HN 0.478 nan 8.290 nan 0.000 0.533 29 D N 0.489 121.044 120.400 0.258 0.000 2.217 29 D HA 0.415 5.055 4.640 -0.000 0.000 0.248 29 D C 0.084 176.661 176.300 0.462 0.000 1.008 29 D CA -0.374 53.840 54.000 0.357 0.000 0.914 29 D CB 1.352 42.315 40.800 0.272 0.000 1.182 29 D HN 0.381 nan 8.370 nan 0.000 0.451 30 E N 1.946 122.473 120.200 0.545 0.000 2.180 30 E HA 0.092 4.442 4.350 -0.000 0.000 0.283 30 E C 0.656 177.371 176.600 0.192 0.000 1.061 30 E CA -0.295 56.268 56.400 0.272 0.000 0.861 30 E CB 0.652 30.439 29.700 0.146 0.000 1.056 30 E HN 0.384 nan 8.360 nan 0.000 0.407 31 L N 5.228 126.507 121.223 0.094 0.000 2.068 31 L HA 0.067 4.407 4.340 -0.000 0.000 0.204 31 L C 0.364 177.253 176.870 0.032 0.000 1.076 31 L CA 0.790 55.720 54.840 0.149 0.000 0.753 31 L CB -0.131 41.976 42.059 0.080 0.000 0.910 31 L HN 0.582 nan 8.230 nan 0.000 0.439 32 F N -2.802 117.040 119.950 -0.180 0.000 2.900 32 F HA 0.466 4.993 4.527 -0.000 0.000 0.321 32 F C -1.389 174.296 175.800 -0.191 0.000 1.160 32 F CA -2.126 55.645 58.000 -0.382 0.000 0.890 32 F CB 0.589 38.950 39.000 -1.065 0.000 1.334 32 F HN -0.057 nan 8.300 nan 0.000 0.459 33 Y N -0.466 119.967 120.300 0.222 0.000 2.553 33 Y HA 0.843 5.393 4.550 -0.000 0.000 0.347 33 Y C -1.889 174.162 175.900 0.252 0.000 1.019 33 Y CA -2.105 56.112 58.100 0.195 0.000 1.032 33 Y CB 1.331 39.825 38.460 0.056 0.000 1.284 33 Y HN 0.593 nan 8.280 nan 0.000 0.466 34 V N 3.071 123.278 119.914 0.488 0.000 2.383 34 V HA 0.134 4.254 4.120 -0.000 0.000 0.275 34 V C -0.304 175.994 176.094 0.340 0.000 1.036 34 V CA -0.600 61.867 62.300 0.278 0.000 0.889 34 V CB 1.138 33.128 31.823 0.278 0.000 0.985 34 V HN 0.859 nan 8.190 nan 0.000 0.459 35 D N 4.849 125.382 120.400 0.222 0.000 2.359 35 D HA 0.126 4.765 4.640 -0.000 0.000 0.250 35 D C 1.093 177.475 176.300 0.137 0.000 1.264 35 D CA -0.036 54.117 54.000 0.256 0.000 0.911 35 D CB 1.048 41.967 40.800 0.198 0.000 1.056 35 D HN 0.492 nan 8.370 nan 0.000 0.499 36 L N 2.734 124.036 121.223 0.133 0.000 2.191 36 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 36 L C 1.738 178.643 176.870 0.059 0.000 1.103 36 L CA 0.686 55.577 54.840 0.085 0.000 0.769 36 L CB -0.148 41.966 42.059 0.091 0.000 0.908 36 L HN 0.301 nan 8.230 nan 0.000 0.438 37 D N 0.740 121.177 120.400 0.061 0.000 2.110 37 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 37 D C 1.975 178.298 176.300 0.038 0.000 0.975 37 D CA 1.177 55.204 54.000 0.044 0.000 0.839 37 D CB -0.025 40.800 40.800 0.043 0.000 0.996 37 D HN 0.329 nan 8.370 nan 0.000 0.464 38 K N 0.728 121.156 120.400 0.045 0.000 2.486 38 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 38 K C 0.026 176.636 176.600 0.016 0.000 1.033 38 K CA 0.061 56.367 56.287 0.032 0.000 1.004 38 K CB 0.219 32.743 32.500 0.040 0.000 0.798 38 K HN 0.023 nan 8.250 nan 0.000 0.495 39 K N 1.829 122.240 120.400 0.018 0.000 3.653 39 K HA -0.221 4.099 4.320 -0.000 0.000 0.275 39 K C -0.694 175.891 176.600 -0.026 0.000 0.962 39 K CA 0.680 56.964 56.287 -0.006 0.000 0.773 39 K CB -1.404 31.086 32.500 -0.016 0.000 1.463 39 K HN 0.467 nan 8.250 nan 0.000 0.450 40 E N 0.308 120.493 120.200 -0.025 0.000 2.352 40 E HA 0.227 4.577 4.350 -0.000 0.000 0.280 40 E C -1.110 175.426 176.600 -0.107 0.000 0.930 40 E CA -0.704 55.662 56.400 -0.056 0.000 0.765 40 E CB 1.619 31.300 29.700 -0.031 0.000 1.219 40 E HN 0.110 nan 8.360 nan 0.000 0.434 41 T N 4.404 118.856 114.554 -0.169 0.000 2.779 41 T HA 0.271 4.620 4.350 -0.000 0.000 0.296 41 T C 0.082 174.575 174.700 -0.345 0.000 0.938 41 T CA -0.243 61.636 62.100 -0.367 0.000 1.119 41 T CB 0.034 68.595 68.868 -0.512 0.000 0.891 41 T HN 0.278 nan 8.240 nan 0.000 0.526 42 I N 3.938 124.199 120.570 -0.515 0.000 2.388 42 I HA 0.257 4.426 4.170 -0.000 0.000 0.281 42 I C -0.399 175.511 176.117 -0.346 0.000 1.046 42 I CA -1.253 59.779 61.300 -0.446 0.000 1.187 42 I CB 0.210 37.710 38.000 -0.833 0.000 1.351 42 I HN 0.680 nan 8.210 nan 0.000 0.472 43 W N 5.666 126.926 121.300 -0.067 0.000 2.218 43 W HA 0.238 4.897 4.660 -0.000 0.000 0.326 43 W C 1.626 178.171 176.519 0.042 0.000 1.276 43 W CA -0.452 56.936 57.345 0.073 0.000 1.210 43 W CB 0.725 30.232 29.460 0.078 0.000 1.143 43 W HN 0.497 nan 8.180 nan 0.000 0.563 44 M N 1.903 121.663 119.600 0.267 0.000 2.160 44 M HA 0.093 4.573 4.480 -0.000 0.000 0.264 44 M C 0.260 176.581 176.300 0.035 0.000 1.073 44 M CA 1.586 56.974 55.300 0.147 0.000 1.142 44 M CB 0.034 32.726 32.600 0.154 0.000 1.358 44 M HN 0.259 nan 8.290 nan 0.000 0.422 45 L N 1.279 122.484 121.223 -0.029 0.000 2.264 45 L HA 0.242 4.582 4.340 -0.000 0.000 0.287 45 L C -1.918 174.935 176.870 -0.028 0.000 1.039 45 L CA -1.831 52.895 54.840 -0.190 0.000 0.829 45 L CB 0.632 42.277 42.059 -0.690 0.000 1.211 45 L HN 0.048 nan 8.230 nan 0.000 0.427 46 P HA -0.217 nan 4.420 nan 0.000 0.215 46 P C 1.303 178.598 177.300 -0.009 0.000 1.153 46 P CA 1.031 64.136 63.100 0.009 0.000 0.853 46 P CB 0.133 31.826 31.700 -0.011 0.000 0.788 47 E N -0.805 119.408 120.200 0.022 0.000 2.171 47 E HA -0.217 4.132 4.350 -0.000 0.000 0.197 47 E C 1.680 178.366 176.600 0.144 0.000 0.997 47 E CA 1.298 57.738 56.400 0.067 0.000 0.810 47 E CB -1.322 28.440 29.700 0.104 0.000 0.738 47 E HN 0.210 nan 8.360 nan 0.000 0.467 48 F N 1.932 121.805 119.950 -0.128 0.000 2.186 48 F HA 0.093 4.620 4.527 -0.000 0.000 0.299 48 F C 2.764 178.222 175.800 -0.571 0.000 1.090 48 F CA 0.530 58.395 58.000 -0.225 0.000 1.307 48 F CB -1.065 37.912 39.000 -0.039 0.000 1.019 48 F HN 0.106 nan 8.300 nan 0.000 0.489 49 A N -0.666 121.854 122.820 -0.501 0.000 2.070 49 A HA -0.175 4.144 4.320 -0.000 0.000 0.220 49 A C 2.076 179.379 177.584 -0.469 0.000 1.159 49 A CA 1.167 52.662 52.037 -0.905 0.000 0.656 49 A CB -0.488 18.121 19.000 -0.652 0.000 0.800 49 A HN 0.309 nan 8.150 nan 0.000 0.453 50 Q N -1.283 118.358 119.800 -0.266 0.000 2.378 50 Q HA 0.052 4.392 4.340 -0.000 0.000 0.205 50 Q C 0.960 176.855 176.000 -0.175 0.000 0.954 50 Q CA 0.760 56.458 55.803 -0.174 0.000 0.901 50 Q CB 0.041 28.717 28.738 -0.102 0.000 0.981 50 Q HN 0.548 nan 8.270 nan 0.000 0.483 51 L N -0.509 120.581 121.223 -0.221 0.000 2.672 51 L HA 0.192 4.532 4.340 -0.000 0.000 0.236 51 L C 0.650 177.393 176.870 -0.211 0.000 1.092 51 L CA 0.554 55.275 54.840 -0.198 0.000 0.887 51 L CB 0.265 42.203 42.059 -0.202 0.000 1.168 51 L HN 0.119 nan 8.230 nan 0.000 0.502 52 R N -1.391 118.928 120.500 -0.302 0.000 2.781 52 R HA 0.799 5.139 4.340 -0.000 0.000 0.269 52 R C -0.884 175.269 176.300 -0.245 0.000 1.025 52 R CA -0.380 55.598 56.100 -0.203 0.000 0.914 52 R CB 1.833 32.061 30.300 -0.120 0.000 1.236 52 R HN -0.086 nan 8.270 nan 0.000 0.465 53 S N -0.225 115.520 115.700 0.075 0.000 2.643 53 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 53 S C -1.471 173.390 174.600 0.436 0.000 1.166 53 S CA -0.839 57.511 58.200 0.250 0.000 0.815 53 S CB 1.952 65.190 63.200 0.064 0.000 1.139 53 S HN 0.619 nan 8.310 nan 0.000 0.472 54 F N 1.367 121.373 119.950 0.093 0.000 2.623 54 F HA 0.417 4.944 4.527 -0.000 0.000 0.323 54 F C -1.386 174.324 175.800 -0.150 0.000 1.158 54 F CA -0.664 57.281 58.000 -0.091 0.000 1.030 54 F CB 1.599 40.346 39.000 -0.422 0.000 1.280 54 F HN 0.807 nan 8.300 nan 0.000 0.474 55 D N 7.664 127.530 120.400 -0.890 0.000 2.371 55 D HA 0.220 4.860 4.640 -0.000 0.000 0.256 55 D C -1.873 173.909 176.300 -0.864 0.000 1.193 55 D CA -1.735 51.858 54.000 -0.678 0.000 0.881 55 D CB 2.004 42.513 40.800 -0.486 0.000 1.143 55 D HN 0.290 nan 8.370 nan 0.000 0.473 56 P HA -0.140 nan 4.420 nan 0.000 0.219 56 P C 1.123 178.274 177.300 -0.248 0.000 1.146 56 P CA 0.815 63.752 63.100 -0.272 0.000 0.808 56 P CB 0.357 31.963 31.700 -0.157 0.000 0.779 57 Q N -0.033 119.616 119.800 -0.251 0.000 2.181 57 Q HA -0.096 4.244 4.340 -0.000 0.000 0.205 57 Q C 2.204 178.092 176.000 -0.187 0.000 0.980 57 Q CA 2.048 57.745 55.803 -0.177 0.000 0.862 57 Q CB -1.568 27.082 28.738 -0.145 0.000 0.905 57 Q HN 0.216 nan 8.270 nan 0.000 0.429 58 G N -0.841 107.788 108.800 -0.284 0.000 2.440 58 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 58 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 58 G C 1.361 176.185 174.900 -0.127 0.000 1.154 58 G CA 0.790 45.824 45.100 -0.109 0.000 0.767 58 G HN 0.539 nan 8.290 nan 0.000 0.552 59 G N 0.673 109.260 108.800 -0.355 0.000 2.402 59 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 59 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 59 G C 1.812 176.405 174.900 -0.511 0.000 1.162 59 G CA 0.635 45.039 45.100 -1.161 0.000 0.777 59 G HN 0.415 nan 8.290 nan 0.000 0.539 60 L N 0.031 121.121 121.223 -0.222 0.000 2.083 60 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 60 L C 2.933 179.777 176.870 -0.043 0.000 1.083 60 L CA 1.529 56.321 54.840 -0.081 0.000 0.752 60 L CB -0.410 41.617 42.059 -0.054 0.000 0.899 60 L HN 0.290 nan 8.230 nan 0.000 0.433 61 Q N 0.819 120.586 119.800 -0.055 0.000 2.002 61 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 61 Q C 1.910 177.925 176.000 0.025 0.000 0.988 61 Q CA 1.923 57.719 55.803 -0.012 0.000 0.843 61 Q CB -0.205 28.532 28.738 -0.002 0.000 0.908 61 Q HN 0.388 nan 8.270 nan 0.000 0.420 62 N N -0.060 118.673 118.700 0.055 0.000 2.381 62 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 62 N C 1.452 177.066 175.510 0.173 0.000 1.025 62 N CA 0.943 54.085 53.050 0.153 0.000 0.888 62 N CB -0.020 38.662 38.487 0.324 0.000 0.965 62 N HN 0.318 nan 8.380 nan 0.000 0.438 63 I N 1.408 122.065 120.570 0.145 0.000 2.286 63 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 63 I C 2.346 178.527 176.117 0.106 0.000 1.104 63 I CA 0.492 61.925 61.300 0.222 0.000 1.397 63 I CB -1.230 36.906 38.000 0.227 0.000 1.072 63 I HN -0.011 nan 8.210 nan 0.000 0.417 64 A N 0.009 122.858 122.820 0.047 0.000 2.019 64 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 64 A C 2.357 179.910 177.584 -0.051 0.000 1.164 64 A CA 2.119 54.144 52.037 -0.021 0.000 0.644 64 A CB -0.884 18.114 19.000 -0.003 0.000 0.805 64 A HN 0.394 nan 8.150 nan 0.000 0.449 65 T N -0.593 113.961 114.554 -0.001 0.000 2.904 65 T HA 0.038 4.388 4.350 -0.000 0.000 0.267 65 T C 1.922 176.637 174.700 0.025 0.000 1.059 65 T CA 1.141 63.257 62.100 0.027 0.000 1.137 65 T CB -0.329 68.568 68.868 0.048 0.000 0.879 65 T HN 0.567 nan 8.240 nan 0.000 0.467 66 G N 1.391 110.179 108.800 -0.021 0.000 2.408 66 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 66 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 66 G C 1.487 176.168 174.900 -0.366 0.000 1.150 66 G CA 0.728 45.799 45.100 -0.049 0.000 0.776 66 G HN 0.427 nan 8.290 nan 0.000 0.542 67 K N -0.213 119.702 120.400 -0.808 0.000 2.147 67 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 67 K C 2.151 178.545 176.600 -0.343 0.000 1.049 67 K CA 1.547 57.208 56.287 -1.042 0.000 0.936 67 K CB -0.237 31.749 32.500 -0.857 0.000 0.722 67 K HN 0.510 nan 8.250 nan 0.000 0.446 68 H N 0.495 119.415 119.070 -0.250 0.000 2.307 68 H HA 0.019 4.575 4.556 -0.000 0.000 0.303 68 H C 1.787 177.065 175.328 -0.085 0.000 1.073 68 H CA 2.007 57.980 56.048 -0.125 0.000 1.338 68 H CB 0.050 29.762 29.762 -0.082 0.000 1.389 68 H HN 0.223 nan 8.280 nan 0.000 0.503 69 N N 0.559 119.218 118.700 -0.068 0.000 2.142 69 N HA -0.096 4.643 4.740 -0.000 0.000 0.186 69 N C 0.370 175.818 175.510 -0.103 0.000 1.023 69 N CA 0.431 53.429 53.050 -0.087 0.000 0.852 69 N CB -0.505 38.000 38.487 0.029 0.000 0.998 69 N HN 0.285 nan 8.380 nan 0.000 0.424 70 L N 0.127 121.305 121.223 -0.075 0.000 2.453 70 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 70 L C 1.335 178.157 176.870 -0.079 0.000 1.182 70 L CA 1.056 55.880 54.840 -0.027 0.000 0.858 70 L CB 0.442 42.530 42.059 0.049 0.000 1.120 70 L HN 0.494 nan 8.230 nan 0.000 0.474 71 G N 2.824 111.591 108.800 -0.056 0.000 2.611 71 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.208 71 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.208 71 G C 0.718 175.558 174.900 -0.100 0.000 1.201 71 G CA 0.154 45.209 45.100 -0.075 0.000 0.739 71 G HN 0.629 nan 8.290 nan 0.000 0.528 72 V N 2.048 121.865 119.914 -0.162 0.000 2.323 72 V HA 0.056 4.176 4.120 -0.000 0.000 0.244 72 V C 2.783 178.831 176.094 -0.078 0.000 1.041 72 V CA 2.034 64.244 62.300 -0.150 0.000 1.025 72 V CB -0.353 31.336 31.823 -0.223 0.000 0.656 72 V HN 0.412 nan 8.190 nan 0.000 0.451 73 L N -0.289 120.897 121.223 -0.061 0.000 2.179 73 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 73 L C 2.529 179.392 176.870 -0.013 0.000 1.096 73 L CA 1.869 56.693 54.840 -0.026 0.000 0.779 73 L CB -1.668 40.385 42.059 -0.010 0.000 0.922 73 L HN 0.401 nan 8.230 nan 0.000 0.443 74 T N -0.463 114.082 114.554 -0.015 0.000 2.788 74 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 74 T C 1.963 176.658 174.700 -0.009 0.000 1.044 74 T CA 1.336 63.434 62.100 -0.004 0.000 1.139 74 T CB 0.100 68.967 68.868 -0.002 0.000 0.867 74 T HN 0.254 nan 8.240 nan 0.000 0.454 75 K N 0.956 121.344 120.400 -0.021 0.000 2.021 75 K HA 0.028 4.347 4.320 -0.000 0.000 0.205 75 K C 2.547 179.139 176.600 -0.014 0.000 1.047 75 K CA 0.684 56.960 56.287 -0.019 0.000 0.943 75 K CB -0.101 32.383 32.500 -0.026 0.000 0.725 75 K HN 0.063 nan 8.250 nan 0.000 0.439 76 R N 0.845 121.335 120.500 -0.017 0.000 2.170 76 R HA -0.104 4.236 4.340 -0.000 0.000 0.242 76 R C 1.780 178.078 176.300 -0.005 0.000 1.145 76 R CA 1.910 58.004 56.100 -0.011 0.000 0.984 76 R CB -0.239 30.053 30.300 -0.013 0.000 0.869 76 R HN 0.292 nan 8.270 nan 0.000 0.455 77 S N 0.114 115.813 115.700 -0.002 0.000 2.650 77 S HA 0.027 4.497 4.470 -0.000 0.000 0.219 77 S C 0.264 174.867 174.600 0.004 0.000 0.960 77 S CA 0.092 58.295 58.200 0.005 0.000 0.925 77 S CB -0.069 63.138 63.200 0.012 0.000 0.775 77 S HN 0.420 nan 8.310 nan 0.000 0.525 78 N N 1.227 119.927 118.700 -0.000 0.000 2.725 78 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 78 N C 0.046 175.556 175.510 -0.000 0.000 1.103 78 N CA 1.124 54.173 53.050 -0.001 0.000 0.707 78 N CB -2.005 36.483 38.487 0.000 0.000 1.043 78 N HN 0.703 nan 8.380 nan 0.000 0.553 79 S N -1.978 113.722 115.700 0.000 0.000 3.783 79 S HA -0.194 4.276 4.470 -0.000 0.000 0.360 79 S C -0.089 174.514 174.600 0.006 0.000 1.006 79 S CA 1.098 59.299 58.200 0.001 0.000 1.115 79 S CB -1.467 61.730 63.200 -0.005 0.000 0.893 79 S HN 0.425 nan 8.310 nan 0.000 0.475 80 T N 4.410 118.972 114.554 0.014 0.000 2.779 80 T HA 0.458 4.807 4.350 -0.000 0.000 0.296 80 T C -1.169 173.551 174.700 0.033 0.000 0.938 80 T CA -0.410 61.704 62.100 0.023 0.000 1.119 80 T CB 0.998 69.885 68.868 0.031 0.000 0.891 80 T HN 0.527 nan 8.240 nan 0.000 0.526 81 P HA 0.517 nan 4.420 nan 0.000 0.278 81 P C -0.882 176.460 177.300 0.071 0.000 1.266 81 P CA -0.758 62.359 63.100 0.028 0.000 0.807 81 P CB 0.734 32.432 31.700 -0.004 0.000 1.094 82 A N 0.632 123.499 122.820 0.078 0.000 2.388 82 A HA 0.417 4.737 4.320 -0.000 0.000 0.257 82 A C 0.258 177.954 177.584 0.187 0.000 1.095 82 A CA -0.167 51.972 52.037 0.169 0.000 0.791 82 A CB -0.471 18.560 19.000 0.053 0.000 1.029 82 A HN 0.496 nan 8.150 nan 0.000 0.489 83 T N 3.932 118.682 114.554 0.327 0.000 2.747 83 T HA 0.163 4.513 4.350 -0.000 0.000 0.301 83 T C 0.241 175.155 174.700 0.357 0.000 0.952 83 T CA -0.389 61.870 62.100 0.264 0.000 0.983 83 T CB -0.358 68.633 68.868 0.205 0.000 0.930 83 T HN 0.646 nan 8.240 nan 0.000 0.494 84 N N 4.023 122.873 118.700 0.249 0.000 2.353 84 N HA 0.047 4.787 4.740 -0.000 0.000 0.248 84 N C 0.376 176.069 175.510 0.305 0.000 1.240 84 N CA 0.379 53.603 53.050 0.290 0.000 0.862 84 N CB 0.617 39.236 38.487 0.220 0.000 1.086 84 N HN 0.574 nan 8.380 nan 0.000 0.453 85 E N -0.080 120.334 120.200 0.356 0.000 2.355 85 E HA 0.647 4.997 4.350 -0.000 0.000 0.261 85 E C -0.801 175.919 176.600 0.200 0.000 0.943 85 E CA -1.027 55.517 56.400 0.239 0.000 0.806 85 E CB 1.662 31.497 29.700 0.226 0.000 1.286 85 E HN 0.532 nan 8.360 nan 0.000 0.424 86 A N 1.773 124.658 122.820 0.109 0.000 2.287 86 A HA 0.622 4.941 4.320 -0.000 0.000 0.317 86 A C -2.431 175.147 177.584 -0.011 0.000 1.220 86 A CA -1.478 50.603 52.037 0.073 0.000 0.835 86 A CB 0.503 19.543 19.000 0.065 0.000 1.180 86 A HN 0.190 nan 8.150 nan 0.000 0.500 87 P HA 0.308 nan 4.420 nan 0.000 0.274 87 P C -0.744 176.507 177.300 -0.082 0.000 1.237 87 P CA -0.284 62.734 63.100 -0.136 0.000 0.793 87 P CB 0.571 32.135 31.700 -0.227 0.000 0.977 88 Q N 0.546 120.289 119.800 -0.096 0.000 2.321 88 Q HA 0.666 5.005 4.340 -0.000 0.000 0.270 88 Q C -1.504 174.442 176.000 -0.091 0.000 1.032 88 Q CA -0.856 54.910 55.803 -0.061 0.000 0.784 88 Q CB 1.688 30.412 28.738 -0.024 0.000 1.264 88 Q HN 0.534 nan 8.270 nan 0.000 0.448 89 A N 2.465 125.253 122.820 -0.053 0.000 2.325 89 A HA 0.841 5.160 4.320 -0.000 0.000 0.333 89 A C -0.784 176.839 177.584 0.064 0.000 1.155 89 A CA -0.333 51.677 52.037 -0.046 0.000 0.814 89 A CB 1.723 20.671 19.000 -0.088 0.000 1.206 89 A HN 0.638 nan 8.150 nan 0.000 0.482 90 T N 1.161 115.808 114.554 0.155 0.000 2.928 90 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 90 T C -1.023 173.841 174.700 0.274 0.000 1.000 90 T CA -0.286 61.975 62.100 0.269 0.000 0.989 90 T CB 1.324 70.437 68.868 0.409 0.000 1.005 90 T HN 0.474 nan 8.240 nan 0.000 0.442 91 V N 5.386 125.438 119.914 0.231 0.000 2.459 91 V HA 0.829 4.949 4.120 -0.000 0.000 0.295 91 V C -0.793 175.378 176.094 0.128 0.000 1.029 91 V CA -0.695 61.658 62.300 0.089 0.000 0.874 91 V CB 0.687 32.567 31.823 0.096 0.000 0.985 91 V HN 0.863 nan 8.190 nan 0.000 0.438 92 F N 4.563 124.413 119.950 -0.167 0.000 2.654 92 F HA 0.848 5.375 4.527 -0.000 0.000 0.308 92 F C -3.128 172.460 175.800 -0.353 0.000 1.108 92 F CA -2.765 55.093 58.000 -0.236 0.000 0.957 92 F CB 1.753 40.726 39.000 -0.046 0.000 1.309 92 F HN 0.286 nan 8.300 nan 0.000 0.446 93 P HA 0.184 nan 4.420 nan 0.000 0.284 93 P C -0.267 177.087 177.300 0.089 0.000 1.253 93 P CA -0.390 62.605 63.100 -0.175 0.000 0.800 93 P CB 2.499 34.155 31.700 -0.074 0.000 0.961 94 K N 1.778 122.210 120.400 0.053 0.000 2.097 94 K HA 0.001 4.320 4.320 -0.000 0.000 0.206 94 K C 0.320 176.977 176.600 0.094 0.000 1.049 94 K CA 1.155 57.512 56.287 0.117 0.000 0.933 94 K CB 0.112 32.654 32.500 0.069 0.000 0.717 94 K HN 0.432 nan 8.250 nan 0.000 0.442 95 S N 0.465 116.201 115.700 0.059 0.000 2.671 95 S HA 0.439 4.909 4.470 -0.000 0.000 0.299 95 S C -2.743 171.897 174.600 0.067 0.000 1.116 95 S CA -1.413 56.814 58.200 0.045 0.000 0.912 95 S CB 1.918 65.119 63.200 0.003 0.000 1.130 95 S HN -0.014 nan 8.310 nan 0.000 0.501 96 P HA 0.129 nan 4.420 nan 0.000 0.266 96 P C -1.083 176.270 177.300 0.087 0.000 1.195 96 P CA -0.192 62.958 63.100 0.084 0.000 0.768 96 P CB 0.268 32.002 31.700 0.057 0.000 0.838 97 V N 5.218 125.221 119.914 0.148 0.000 2.488 97 V HA 0.226 4.345 4.120 -0.000 0.000 0.277 97 V C 0.374 176.526 176.094 0.097 0.000 1.046 97 V CA 0.223 62.620 62.300 0.162 0.000 0.986 97 V CB -0.019 32.008 31.823 0.340 0.000 0.989 97 V HN 0.337 nan 8.190 nan 0.000 0.475 98 L N 5.674 126.922 121.223 0.041 0.000 2.470 98 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 98 L C -0.862 176.011 176.870 0.004 0.000 0.964 98 L CA -0.830 54.025 54.840 0.024 0.000 0.839 98 L CB 1.967 44.028 42.059 0.004 0.000 1.276 98 L HN 0.390 nan 8.230 nan 0.000 0.403 99 L N 3.034 124.271 121.223 0.024 0.000 2.514 99 L HA 0.307 4.647 4.340 -0.000 0.000 0.280 99 L C 1.397 178.263 176.870 -0.007 0.000 1.223 99 L CA 1.412 56.263 54.840 0.019 0.000 0.864 99 L CB 0.108 42.186 42.059 0.032 0.000 1.118 99 L HN 0.915 nan 8.230 nan 0.000 0.494 100 G N 1.150 109.938 108.800 -0.019 0.000 2.199 100 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 100 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 100 G C 0.274 175.141 174.900 -0.055 0.000 0.982 100 G CA -0.106 44.977 45.100 -0.029 0.000 0.632 100 G HN 0.577 nan 8.290 nan 0.000 0.529 101 Q N 0.949 120.700 119.800 -0.082 0.000 2.357 101 Q HA 0.435 4.775 4.340 -0.000 0.000 0.266 101 Q C -2.697 173.190 176.000 -0.189 0.000 1.021 101 Q CA -2.041 53.698 55.803 -0.107 0.000 0.784 101 Q CB 2.238 30.926 28.738 -0.082 0.000 1.243 101 Q HN 0.159 nan 8.270 nan 0.000 0.465 102 P HA -0.074 nan 4.420 nan 0.000 0.266 102 P C -0.502 176.615 177.300 -0.304 0.000 1.186 102 P CA 0.420 63.370 63.100 -0.249 0.000 0.767 102 P CB 0.596 32.203 31.700 -0.155 0.000 0.820 103 N N 0.250 118.680 118.700 -0.450 0.000 3.344 103 N HA 0.459 5.199 4.740 -0.000 0.000 0.296 103 N C -1.610 173.761 175.510 -0.232 0.000 1.571 103 N CA -0.360 52.464 53.050 -0.378 0.000 0.844 103 N CB 1.599 39.759 38.487 -0.545 0.000 1.718 103 N HN 0.138 nan 8.380 nan 0.000 0.589 104 T N 0.935 115.462 114.554 -0.045 0.000 2.991 104 T HA 0.461 4.811 4.350 -0.000 0.000 0.303 104 T C -0.654 174.040 174.700 -0.009 0.000 1.015 104 T CA -0.460 61.656 62.100 0.027 0.000 1.007 104 T CB 1.076 69.938 68.868 -0.010 0.000 1.034 104 T HN 0.255 nan 8.240 nan 0.000 0.446 105 L N 3.942 125.011 121.223 -0.258 0.000 2.312 105 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 105 L C -0.641 175.969 176.870 -0.433 0.000 1.070 105 L CA -0.785 53.677 54.840 -0.630 0.000 0.805 105 L CB 0.821 42.154 42.059 -1.209 0.000 1.174 105 L HN 0.562 nan 8.230 nan 0.000 0.434 106 I N 3.027 123.323 120.570 -0.455 0.000 2.474 106 I HA 0.252 4.422 4.170 -0.000 0.000 0.294 106 I C -0.634 175.234 176.117 -0.415 0.000 1.005 106 I CA -0.480 60.529 61.300 -0.485 0.000 1.113 106 I CB 2.054 39.532 38.000 -0.871 0.000 1.289 106 I HN 0.508 nan 8.210 nan 0.000 0.436 107 c N 7.303 125.793 118.600 -0.183 0.000 2.293 107 c HA 0.481 5.050 4.570 -0.000 0.000 0.323 107 c C -0.460 173.554 174.090 -0.127 0.000 1.240 107 c CA -0.627 55.586 56.329 -0.194 0.000 1.497 107 c CB -0.312 41.945 42.510 -0.422 0.000 2.171 107 c HN 0.624 nan 8.230 nan 0.000 0.465 108 F N 6.975 126.845 119.950 -0.133 0.000 2.391 108 F HA 0.658 5.185 4.527 -0.000 0.000 0.359 108 F C -0.519 175.283 175.800 0.003 0.000 1.122 108 F CA -0.520 57.481 58.000 0.002 0.000 1.120 108 F CB 1.064 40.190 39.000 0.210 0.000 1.142 108 F HN 0.359 nan 8.300 nan 0.000 0.483 109 V N 6.484 126.050 119.914 -0.579 0.000 2.350 109 V HA 0.296 4.415 4.120 -0.000 0.000 0.285 109 V C -0.366 175.365 176.094 -0.605 0.000 1.014 109 V CA -0.681 61.319 62.300 -0.500 0.000 0.831 109 V CB 1.044 32.702 31.823 -0.275 0.000 1.000 109 V HN 0.685 nan 8.190 nan 0.000 0.433 110 D N 3.256 123.295 120.400 -0.602 0.000 2.440 110 D HA 0.292 4.932 4.640 -0.000 0.000 0.258 110 D C 0.626 176.854 176.300 -0.120 0.000 1.092 110 D CA -0.513 53.279 54.000 -0.346 0.000 1.016 110 D CB 1.169 41.791 40.800 -0.296 0.000 1.141 110 D HN 0.562 nan 8.370 nan 0.000 0.552 111 N N 0.029 118.722 118.700 -0.012 0.000 2.725 111 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 111 N C -1.035 174.487 175.510 0.020 0.000 1.031 111 N CA 0.372 53.434 53.050 0.020 0.000 0.720 111 N CB -1.399 37.084 38.487 -0.006 0.000 0.930 111 N HN 0.344 nan 8.380 nan 0.000 0.543 112 I N 0.548 121.162 120.570 0.073 0.000 2.325 112 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 112 I C -0.148 176.100 176.117 0.218 0.000 1.019 112 I CA -0.427 60.858 61.300 -0.025 0.000 1.302 112 I CB 0.439 38.457 38.000 0.030 0.000 1.401 112 I HN 0.151 nan 8.210 nan 0.000 0.485 113 F N 9.613 129.528 119.950 -0.057 0.000 2.683 113 F HA 0.382 4.909 4.527 -0.000 0.000 0.333 113 F C -2.700 173.279 175.800 0.299 0.000 1.160 113 F CA -1.380 56.709 58.000 0.148 0.000 1.099 113 F CB 1.794 40.898 39.000 0.174 0.000 1.344 113 F HN 0.208 nan 8.300 nan 0.000 0.534 114 P HA 0.265 nan 4.420 nan 0.000 0.275 114 P C -2.649 174.386 177.300 -0.442 0.000 1.266 114 P CA -1.499 61.127 63.100 -0.790 0.000 0.793 114 P CB 0.359 31.686 31.700 -0.622 0.000 1.074 115 P HA 0.067 nan 4.420 nan 0.000 0.271 115 P C -0.700 175.929 177.300 -1.118 0.000 1.601 115 P CA 0.852 63.102 63.100 -1.416 0.000 0.856 115 P CB -0.527 30.193 31.700 -1.634 0.000 1.820 116 V N 1.124 120.665 119.914 -0.622 0.000 2.638 116 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 116 V C -0.107 175.809 176.094 -0.297 0.000 1.052 116 V CA -0.729 61.282 62.300 -0.483 0.000 0.885 116 V CB 2.805 34.116 31.823 -0.853 0.000 0.999 116 V HN 0.027 nan 8.190 nan 0.000 0.424 117 I N 3.495 124.002 120.570 -0.105 0.000 2.793 117 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 117 I C -1.629 174.431 176.117 -0.095 0.000 1.610 117 I CA -0.346 60.913 61.300 -0.068 0.000 0.986 117 I CB 2.564 40.598 38.000 0.057 0.000 1.402 117 I HN 0.704 nan 8.210 nan 0.000 0.500 118 N N 6.548 125.182 118.700 -0.110 0.000 2.442 118 N HA 0.612 5.352 4.740 -0.000 0.000 0.274 118 N C -1.460 173.972 175.510 -0.130 0.000 1.002 118 N CA -0.523 52.462 53.050 -0.109 0.000 0.910 118 N CB 1.877 40.310 38.487 -0.089 0.000 1.244 118 N HN 0.273 nan 8.380 nan 0.000 0.492 119 I N 1.973 122.446 120.570 -0.161 0.000 2.406 119 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 119 I C 0.126 176.105 176.117 -0.230 0.000 0.999 119 I CA -0.425 60.736 61.300 -0.231 0.000 1.124 119 I CB 1.747 39.583 38.000 -0.274 0.000 1.289 119 I HN 0.478 nan 8.210 nan 0.000 0.441 120 T N 0.300 114.684 114.554 -0.284 0.000 2.865 120 T HA 0.613 4.963 4.350 -0.000 0.000 0.294 120 T C -1.307 173.192 174.700 -0.335 0.000 1.119 120 T CA -0.859 61.125 62.100 -0.193 0.000 1.007 120 T CB 1.510 70.342 68.868 -0.060 0.000 1.225 120 T HN 0.387 nan 8.240 nan 0.000 0.515 121 W N 0.064 121.368 121.300 0.007 0.000 2.689 121 W HA 0.763 5.423 4.660 -0.000 0.000 0.340 121 W C -0.945 175.605 176.519 0.051 0.000 1.060 121 W CA -1.027 56.338 57.345 0.033 0.000 1.218 121 W CB 1.727 31.214 29.460 0.045 0.000 1.410 121 W HN 0.540 nan 8.180 nan 0.000 0.528 122 L N 2.981 124.413 121.223 0.347 0.000 2.385 122 L HA 0.597 4.937 4.340 -0.000 0.000 0.273 122 L C -0.141 176.840 176.870 0.186 0.000 0.990 122 L CA -1.187 53.777 54.840 0.205 0.000 0.821 122 L CB 1.982 44.116 42.059 0.126 0.000 1.279 122 L HN 0.331 nan 8.230 nan 0.000 0.412 123 R N 3.586 124.117 120.500 0.052 0.000 2.337 123 R HA 0.276 4.616 4.340 -0.000 0.000 0.319 123 R C -0.635 175.575 176.300 -0.149 0.000 0.954 123 R CA -0.424 55.563 56.100 -0.187 0.000 0.840 123 R CB 0.840 31.075 30.300 -0.107 0.000 1.164 123 R HN 0.756 nan 8.270 nan 0.000 0.472 124 N N 2.307 120.890 118.700 -0.194 0.000 2.738 124 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 124 N C -0.450 175.043 175.510 -0.028 0.000 1.047 124 N CA 1.470 54.465 53.050 -0.092 0.000 0.707 124 N CB -1.082 37.355 38.487 -0.084 0.000 0.937 124 N HN 0.832 nan 8.380 nan 0.000 0.545 125 S N -3.005 112.695 115.700 -0.001 0.000 2.929 125 S HA -0.248 4.222 4.470 -0.000 0.000 0.271 125 S C 0.254 174.868 174.600 0.023 0.000 1.295 125 S CA 1.712 59.924 58.200 0.020 0.000 1.277 125 S CB -0.520 62.687 63.200 0.012 0.000 1.557 125 S HN 0.665 nan 8.310 nan 0.000 0.666 126 K N 1.298 121.711 120.400 0.021 0.000 2.156 126 K HA 0.589 4.909 4.320 -0.000 0.000 0.254 126 K C 0.137 176.770 176.600 0.055 0.000 0.950 126 K CA -0.302 56.004 56.287 0.031 0.000 0.849 126 K CB 1.535 34.048 32.500 0.023 0.000 1.100 126 K HN 0.115 nan 8.250 nan 0.000 0.434 127 S N 1.202 116.937 115.700 0.058 0.000 2.549 127 S HA 0.110 4.580 4.470 -0.000 0.000 0.286 127 S C -0.239 174.419 174.600 0.095 0.000 1.314 127 S CA -0.656 57.593 58.200 0.080 0.000 1.062 127 S CB 0.276 63.512 63.200 0.060 0.000 0.865 127 S HN 0.308 nan 8.310 nan 0.000 0.498 128 V N 5.038 125.036 119.914 0.140 0.000 2.435 128 V HA 0.603 4.722 4.120 -0.000 0.000 0.290 128 V C 0.903 177.073 176.094 0.127 0.000 1.030 128 V CA -0.012 62.371 62.300 0.138 0.000 0.881 128 V CB 1.127 33.059 31.823 0.181 0.000 0.983 128 V HN 1.062 nan 8.190 nan 0.000 0.445 129 A N 3.133 126.009 122.820 0.093 0.000 1.944 129 A HA 0.225 4.545 4.320 -0.000 0.000 0.207 129 A C 0.691 178.321 177.584 0.076 0.000 1.265 129 A CA 0.300 52.386 52.037 0.081 0.000 0.712 129 A CB 0.052 19.089 19.000 0.061 0.000 0.915 129 A HN 0.723 nan 8.150 nan 0.000 0.470 130 D N -0.816 119.622 120.400 0.064 0.000 2.225 130 D HA 0.438 5.078 4.640 -0.000 0.000 0.249 130 D C 0.675 177.001 176.300 0.042 0.000 1.052 130 D CA 0.877 54.908 54.000 0.053 0.000 0.909 130 D CB 1.078 41.904 40.800 0.043 0.000 1.186 130 D HN 0.618 nan 8.370 nan 0.000 0.431 131 G N 0.156 108.979 108.800 0.038 0.000 2.171 131 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.238 131 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.238 131 G C -0.281 174.628 174.900 0.014 0.000 1.039 131 G CA -0.171 44.939 45.100 0.016 0.000 0.759 131 G HN 0.421 nan 8.290 nan 0.000 0.501 132 V N 0.391 120.353 119.914 0.081 0.000 2.487 132 V HA 0.735 4.855 4.120 -0.000 0.000 0.298 132 V C -0.373 175.864 176.094 0.237 0.000 1.028 132 V CA -1.032 61.354 62.300 0.143 0.000 0.860 132 V CB 1.790 33.723 31.823 0.183 0.000 0.991 132 V HN 0.454 nan 8.190 nan 0.000 0.427 133 Y N 3.386 123.786 120.300 0.166 0.000 2.570 133 Y HA 0.758 5.308 4.550 -0.000 0.000 0.345 133 Y C -0.470 175.593 175.900 0.273 0.000 1.014 133 Y CA -0.899 57.312 58.100 0.184 0.000 1.063 133 Y CB 2.119 40.666 38.460 0.146 0.000 1.272 133 Y HN 0.699 nan 8.280 nan 0.000 0.477 134 E N 1.789 121.538 120.200 -0.751 0.000 2.356 134 E HA 0.401 4.751 4.350 -0.000 0.000 0.275 134 E C -1.213 174.959 176.600 -0.713 0.000 0.904 134 E CA -0.799 55.301 56.400 -0.499 0.000 0.757 134 E CB 1.896 31.398 29.700 -0.329 0.000 1.232 134 E HN 0.793 nan 8.360 nan 0.000 0.442 135 T N -0.039 114.344 114.554 -0.286 0.000 2.849 135 T HA 0.477 4.827 4.350 -0.000 0.000 0.276 135 T C 0.527 175.028 174.700 -0.331 0.000 0.971 135 T CA -0.567 61.465 62.100 -0.113 0.000 0.949 135 T CB 1.334 70.390 68.868 0.314 0.000 1.093 135 T HN 0.259 nan 8.240 nan 0.000 0.545 136 S N -0.555 114.919 115.700 -0.377 0.000 2.632 136 S HA 0.482 4.951 4.470 -0.000 0.000 0.267 136 S C -0.513 173.755 174.600 -0.554 0.000 1.193 136 S CA -0.571 57.320 58.200 -0.515 0.000 1.003 136 S CB -0.175 62.770 63.200 -0.425 0.000 1.073 136 S HN 0.551 nan 8.310 nan 0.000 0.553 137 F N 1.545 121.302 119.950 -0.321 0.000 2.390 137 F HA 0.400 4.927 4.527 -0.000 0.000 0.361 137 F C -0.161 175.573 175.800 -0.110 0.000 1.124 137 F CA -0.504 57.380 58.000 -0.193 0.000 1.149 137 F CB -0.186 38.610 39.000 -0.339 0.000 1.160 137 F HN 0.268 nan 8.300 nan 0.000 0.501 138 F N 2.550 122.506 119.950 0.009 0.000 2.382 138 F HA 0.413 4.940 4.527 -0.000 0.000 0.331 138 F C 0.406 176.249 175.800 0.073 0.000 1.121 138 F CA -0.958 56.990 58.000 -0.086 0.000 1.183 138 F CB 0.667 39.375 39.000 -0.487 0.000 1.207 138 F HN 0.205 nan 8.300 nan 0.000 0.555 139 V N 0.872 120.946 119.914 0.266 0.000 2.649 139 V HA 0.467 4.587 4.120 -0.000 0.000 0.292 139 V C -0.289 175.874 176.094 0.116 0.000 1.055 139 V CA -0.856 61.492 62.300 0.081 0.000 1.023 139 V CB 0.899 32.748 31.823 0.042 0.000 0.992 139 V HN 0.671 nan 8.190 nan 0.000 0.480 140 N N 2.578 121.267 118.700 -0.018 0.000 2.483 140 N HA 0.442 5.181 4.740 -0.000 0.000 0.285 140 N C 0.765 176.177 175.510 -0.164 0.000 1.210 140 N CA -0.755 52.296 53.050 0.002 0.000 0.931 140 N CB 1.710 40.202 38.487 0.007 0.000 1.220 140 N HN 0.764 nan 8.380 nan 0.000 0.542 141 R N 0.253 120.635 120.500 -0.197 0.000 2.115 141 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 141 R C 0.277 176.154 176.300 -0.705 0.000 1.111 141 R CA 1.472 57.364 56.100 -0.348 0.000 0.976 141 R CB 0.005 30.168 30.300 -0.228 0.000 0.870 141 R HN 0.603 nan 8.270 nan 0.000 0.445 142 D N -1.441 118.641 120.400 -0.529 0.000 2.328 142 D HA -0.127 4.513 4.640 -0.000 0.000 0.226 142 D C -0.389 175.575 176.300 -0.561 0.000 1.066 142 D CA -0.068 53.594 54.000 -0.563 0.000 0.861 142 D CB -0.147 40.480 40.800 -0.288 0.000 0.912 142 D HN 0.286 nan 8.370 nan 0.000 0.521 143 Y N -0.666 119.490 120.300 -0.240 0.000 4.729 143 Y HA -0.277 4.272 4.550 -0.000 0.000 0.239 143 Y C 0.771 176.366 175.900 -0.509 0.000 1.043 143 Y CA 0.180 58.066 58.100 -0.357 0.000 2.045 143 Y CB -2.775 35.526 38.460 -0.264 0.000 1.599 143 Y HN 0.289 nan 8.280 nan 0.000 0.655 144 S N -0.791 114.727 115.700 -0.303 0.000 2.719 144 S HA 0.930 5.400 4.470 -0.000 0.000 0.285 144 S C -0.416 174.069 174.600 -0.191 0.000 1.137 144 S CA -0.559 57.581 58.200 -0.099 0.000 1.012 144 S CB 2.128 65.335 63.200 0.012 0.000 1.134 144 S HN 0.108 nan 8.310 nan 0.000 0.544 145 F N -0.371 119.683 119.950 0.173 0.000 2.650 145 F HA 0.574 5.101 4.527 -0.000 0.000 0.320 145 F C 0.280 176.210 175.800 0.217 0.000 1.091 145 F CA -0.826 57.292 58.000 0.197 0.000 0.962 145 F CB 1.463 40.574 39.000 0.186 0.000 1.363 145 F HN 0.834 nan 8.300 nan 0.000 0.482 146 H N -0.016 119.287 119.070 0.388 0.000 2.821 146 H HA 0.726 5.282 4.556 -0.000 0.000 0.373 146 H C -1.753 173.733 175.328 0.263 0.000 1.165 146 H CA -1.054 55.084 56.048 0.149 0.000 1.154 146 H CB 2.788 32.552 29.762 0.003 0.000 1.765 146 H HN 0.722 nan 8.280 nan 0.000 0.549 147 K N 1.890 122.351 120.400 0.103 0.000 2.508 147 K HA 0.514 4.834 4.320 -0.000 0.000 0.260 147 K C -1.955 174.651 176.600 0.009 0.000 0.949 147 K CA -0.757 55.541 56.287 0.018 0.000 0.834 147 K CB 2.299 34.616 32.500 -0.304 0.000 1.365 147 K HN 0.440 nan 8.250 nan 0.000 0.437 148 L N 1.150 122.386 121.223 0.022 0.000 2.381 148 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 148 L C -0.459 176.220 176.870 -0.317 0.000 0.997 148 L CA -0.510 54.256 54.840 -0.123 0.000 0.818 148 L CB 1.943 43.950 42.059 -0.085 0.000 1.310 148 L HN 0.621 nan 8.230 nan 0.000 0.416 149 S N 0.933 116.402 115.700 -0.385 0.000 2.536 149 S HA 0.814 5.283 4.470 -0.000 0.000 0.298 149 S C -1.520 172.966 174.600 -0.191 0.000 1.083 149 S CA -0.361 57.727 58.200 -0.188 0.000 0.995 149 S CB 0.746 63.922 63.200 -0.040 0.000 1.058 149 S HN 0.352 nan 8.310 nan 0.000 0.488 150 Y N 2.217 122.691 120.300 0.289 0.000 2.462 150 Y HA 0.680 5.230 4.550 -0.000 0.000 0.346 150 Y C -0.561 175.230 175.900 -0.183 0.000 0.976 150 Y CA -1.012 57.148 58.100 0.101 0.000 1.044 150 Y CB 1.729 40.256 38.460 0.111 0.000 1.230 150 Y HN 0.549 nan 8.280 nan 0.000 0.455 151 L N 3.828 124.740 121.223 -0.520 0.000 2.372 151 L HA 0.539 4.879 4.340 -0.000 0.000 0.273 151 L C -0.018 176.626 176.870 -0.375 0.000 0.989 151 L CA -0.452 53.924 54.840 -0.773 0.000 0.841 151 L CB 1.147 42.126 42.059 -1.801 0.000 1.225 151 L HN 0.752 nan 8.230 nan 0.000 0.414 152 T N 1.960 116.423 114.554 -0.152 0.000 2.919 152 T HA 0.583 4.933 4.350 -0.000 0.000 0.302 152 T C -0.245 174.491 174.700 0.061 0.000 1.031 152 T CA -0.094 61.980 62.100 -0.042 0.000 1.127 152 T CB 0.495 69.333 68.868 -0.050 0.000 0.952 152 T HN 0.610 nan 8.240 nan 0.000 0.540 153 F N 0.663 120.491 119.950 -0.203 0.000 2.741 153 F HA 0.698 5.225 4.527 -0.000 0.000 0.311 153 F C -2.068 173.691 175.800 -0.067 0.000 1.149 153 F CA -2.111 55.808 58.000 -0.135 0.000 0.930 153 F CB 0.973 39.823 39.000 -0.251 0.000 1.312 153 F HN 0.424 nan 8.300 nan 0.000 0.450 154 I N 2.509 123.022 120.570 -0.095 0.000 2.354 154 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 154 I C -2.570 173.536 176.117 -0.019 0.000 1.007 154 I CA -2.393 58.795 61.300 -0.186 0.000 1.167 154 I CB 0.955 38.937 38.000 -0.030 0.000 1.320 154 I HN 0.369 nan 8.210 nan 0.000 0.458 155 P HA 0.099 nan 4.420 nan 0.000 0.261 155 P C -0.597 176.815 177.300 0.186 0.000 1.183 155 P CA 0.599 63.808 63.100 0.181 0.000 0.761 155 P CB 0.574 32.318 31.700 0.072 0.000 0.785 156 S N 1.826 117.683 115.700 0.263 0.000 2.595 156 S HA 0.246 4.716 4.470 -0.000 0.000 0.281 156 S C 0.487 175.171 174.600 0.140 0.000 1.117 156 S CA -0.693 57.606 58.200 0.165 0.000 0.873 156 S CB 1.644 64.935 63.200 0.152 0.000 1.108 156 S HN 0.362 nan 8.310 nan 0.000 0.477 157 D N 1.640 122.092 120.400 0.086 0.000 2.149 157 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 157 D C 0.941 177.270 176.300 0.048 0.000 0.972 157 D CA 1.150 55.185 54.000 0.059 0.000 0.835 157 D CB -0.125 40.699 40.800 0.039 0.000 0.966 157 D HN 0.714 nan 8.370 nan 0.000 0.476 158 D N 0.632 121.061 120.400 0.049 0.000 2.413 158 D HA -0.009 4.631 4.640 -0.000 0.000 0.237 158 D C -0.542 175.770 176.300 0.021 0.000 1.171 158 D CA -0.026 53.992 54.000 0.030 0.000 0.839 158 D CB -0.164 40.651 40.800 0.026 0.000 0.950 158 D HN -0.068 nan 8.370 nan 0.000 0.499 159 D N 0.158 120.582 120.400 0.041 0.000 2.646 159 D HA 0.483 5.123 4.640 -0.000 0.000 0.245 159 D C -0.685 175.590 176.300 -0.043 0.000 1.099 159 D CA -0.505 53.484 54.000 -0.018 0.000 0.849 159 D CB 1.896 42.744 40.800 0.081 0.000 1.448 159 D HN -0.036 nan 8.370 nan 0.000 0.489 160 I N 1.944 122.391 120.570 -0.205 0.000 2.608 160 I HA 0.396 4.565 4.170 -0.000 0.000 0.295 160 I C -1.187 174.750 176.117 -0.300 0.000 1.049 160 I CA -0.617 60.612 61.300 -0.117 0.000 1.063 160 I CB 1.412 39.420 38.000 0.013 0.000 1.248 160 I HN 0.243 nan 8.210 nan 0.000 0.424 161 Y N 2.841 123.188 120.300 0.080 0.000 2.602 161 Y HA 0.671 5.221 4.550 -0.000 0.000 0.342 161 Y C -0.583 175.435 175.900 0.198 0.000 1.029 161 Y CA -0.898 57.297 58.100 0.158 0.000 1.080 161 Y CB 1.851 40.407 38.460 0.160 0.000 1.284 161 Y HN 0.378 nan 8.280 nan 0.000 0.485 162 D N 0.438 121.083 120.400 0.409 0.000 2.947 162 D HA 0.201 4.841 4.640 -0.000 0.000 0.224 162 D C -1.634 174.732 176.300 0.110 0.000 1.230 162 D CA -0.320 53.837 54.000 0.262 0.000 0.871 162 D CB 2.668 43.587 40.800 0.199 0.000 1.671 162 D HN 0.562 nan 8.370 nan 0.000 0.507 163 c N 3.043 121.562 118.600 -0.134 0.000 2.255 163 c HA 0.414 4.983 4.570 -0.000 0.000 0.326 163 c C 0.124 174.020 174.090 -0.325 0.000 1.258 163 c CA -0.523 55.456 56.329 -0.584 0.000 1.676 163 c CB -0.522 41.554 42.510 -0.724 0.000 2.314 163 c HN 0.502 nan 8.230 nan 0.000 0.509 164 K N 5.364 125.576 120.400 -0.313 0.000 2.211 164 K HA 0.665 4.985 4.320 -0.000 0.000 0.275 164 K C -1.188 175.296 176.600 -0.194 0.000 1.024 164 K CA -0.403 55.777 56.287 -0.179 0.000 0.887 164 K CB 1.039 33.474 32.500 -0.108 0.000 1.084 164 K HN 0.639 nan 8.250 nan 0.000 0.463 165 V N 4.218 124.049 119.914 -0.139 0.000 2.495 165 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 165 V C -0.770 175.285 176.094 -0.065 0.000 1.031 165 V CA -0.794 61.433 62.300 -0.122 0.000 0.871 165 V CB 1.603 33.351 31.823 -0.124 0.000 0.988 165 V HN 0.832 nan 8.190 nan 0.000 0.432 166 E N 3.195 123.360 120.200 -0.058 0.000 2.185 166 E HA 0.603 4.953 4.350 -0.000 0.000 0.261 166 E C -1.341 175.246 176.600 -0.023 0.000 0.879 166 E CA -0.622 55.758 56.400 -0.032 0.000 0.756 166 E CB 2.305 31.977 29.700 -0.047 0.000 1.152 166 E HN 0.797 nan 8.360 nan 0.000 0.416 167 H N 1.289 120.288 119.070 -0.118 0.000 2.961 167 H HA 0.197 4.753 4.556 -0.000 0.000 0.371 167 H C -0.188 175.112 175.328 -0.046 0.000 1.190 167 H CA -0.672 55.260 56.048 -0.192 0.000 1.138 167 H CB 0.782 30.460 29.762 -0.140 0.000 1.816 167 H HN 0.479 nan 8.280 nan 0.000 0.551 168 W N 2.129 123.049 121.300 -0.633 0.000 2.363 168 W HA -0.020 4.640 4.660 -0.000 0.000 0.296 168 W C 1.938 178.368 176.519 -0.149 0.000 1.212 168 W CA 1.551 58.686 57.345 -0.350 0.000 1.260 168 W CB -1.156 28.072 29.460 -0.388 0.000 1.131 168 W HN 0.819 nan 8.180 nan 0.000 0.530 169 G N 0.161 109.072 108.800 0.185 0.000 2.708 169 G HA2 0.100 4.060 3.960 -0.000 0.000 0.210 169 G HA3 0.100 4.060 3.960 -0.000 0.000 0.210 169 G C 0.344 175.365 174.900 0.201 0.000 1.141 169 G CA 0.009 45.277 45.100 0.279 0.000 0.788 169 G HN 0.027 nan 8.290 nan 0.000 0.531 170 L N -0.144 121.179 121.223 0.167 0.000 2.349 170 L HA 0.332 4.672 4.340 -0.000 0.000 0.278 170 L C 1.027 177.944 176.870 0.079 0.000 0.996 170 L CA -0.780 54.125 54.840 0.108 0.000 0.825 170 L CB 2.211 44.328 42.059 0.096 0.000 1.243 170 L HN -0.006 nan 8.230 nan 0.000 0.412 171 E N 1.682 121.918 120.200 0.059 0.000 2.153 171 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 171 E C -0.031 176.591 176.600 0.036 0.000 0.988 171 E CA 1.281 57.707 56.400 0.044 0.000 0.811 171 E CB 0.329 30.048 29.700 0.033 0.000 0.746 171 E HN 0.478 nan 8.360 nan 0.000 0.466 172 E N -0.943 119.276 120.200 0.032 0.000 2.314 172 E HA 0.378 4.728 4.350 -0.000 0.000 0.272 172 E C -2.701 173.911 176.600 0.019 0.000 0.884 172 E CA -2.778 53.636 56.400 0.022 0.000 0.753 172 E CB 1.656 31.366 29.700 0.015 0.000 1.213 172 E HN -0.196 nan 8.360 nan 0.000 0.432 173 P HA 0.036 nan 4.420 nan 0.000 0.264 173 P C -0.889 176.407 177.300 -0.006 0.000 1.193 173 P CA -0.029 63.070 63.100 -0.001 0.000 0.763 173 P CB 0.492 32.188 31.700 -0.008 0.000 0.810 174 V N 5.159 125.065 119.914 -0.014 0.000 2.644 174 V HA 0.295 4.415 4.120 -0.000 0.000 0.295 174 V C 0.373 176.450 176.094 -0.028 0.000 1.053 174 V CA -0.429 61.863 62.300 -0.015 0.000 0.987 174 V CB 1.101 32.916 31.823 -0.014 0.000 1.006 174 V HN 0.332 nan 8.190 nan 0.000 0.472 175 L N 3.956 125.173 121.223 -0.010 0.000 2.319 175 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 175 L C -0.373 176.516 176.870 0.032 0.000 1.005 175 L CA -0.813 54.026 54.840 -0.002 0.000 0.828 175 L CB 1.681 43.752 42.059 0.019 0.000 1.227 175 L HN 0.457 nan 8.230 nan 0.000 0.415 176 K N 2.124 122.536 120.400 0.020 0.000 2.234 176 K HA 0.290 4.610 4.320 -0.000 0.000 0.277 176 K C -0.624 176.081 176.600 0.175 0.000 1.038 176 K CA -0.346 55.987 56.287 0.077 0.000 0.888 176 K CB 0.423 32.940 32.500 0.028 0.000 1.091 176 K HN 0.327 nan 8.250 nan 0.000 0.467 177 H N 2.335 121.471 119.070 0.109 0.000 2.511 177 H HA 0.509 5.065 4.556 -0.000 0.000 0.346 177 H C -1.465 174.026 175.328 0.272 0.000 1.128 177 H CA 0.061 56.203 56.048 0.156 0.000 1.342 177 H CB 0.574 30.390 29.762 0.089 0.000 1.470 177 H HN 0.662 nan 8.280 nan 0.000 0.546 178 W N 4.681 125.719 121.300 -0.438 0.000 3.624 178 W HA 0.296 4.956 4.660 -0.000 0.000 0.312 178 W C -1.764 174.567 176.519 -0.315 0.000 1.203 178 W CA -0.534 56.653 57.345 -0.263 0.000 1.225 178 W CB 1.127 30.553 29.460 -0.057 0.000 1.321 178 W HN 0.755 nan 8.180 nan 0.000 0.506 179 E N 5.451 124.969 120.200 -1.136 0.000 2.331 179 E HA 0.504 4.854 4.350 -0.000 0.000 0.275 179 E C -2.718 173.088 176.600 -1.324 0.000 0.895 179 E CA -2.344 53.515 56.400 -0.903 0.000 0.753 179 E CB 2.502 31.945 29.700 -0.428 0.000 1.216 179 E HN 0.102 nan 8.360 nan 0.000 0.434 180 P HA -0.002 nan 4.420 nan 0.000 0.265 180 P C -0.790 176.346 177.300 -0.273 0.000 1.222 180 P CA 0.430 63.249 63.100 -0.468 0.000 0.767 180 P CB 1.041 32.752 31.700 0.018 0.000 0.801 181 E N 0.000 120.067 120.200 -0.222 0.000 2.725 181 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 181 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 181 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440