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 1m44_1_A DATA FIRST_RESID 5 DATA SEQUENCE VHTARLVHTA DLDSETRQDI RQMVTGAFAG DFTETDWEHT LGGMHALIWH DATA SEQUENCE HGAIIAHAAV IQRRLIYRGN ALRCGYVEGV AVRADWRGQR LVSALLDAVE DATA SEQUENCE QVMRGAYQLG ALSSSARARR LYASRGWLPW HGPTSVLAPT GPVRTPDDDG DATA SEQUENCE TVFVLPIDIS LDTSAELMCD WRAGDVW 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.957 176.094 -0.229 0.000 1.182 5 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 5 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 6 H N 1.165 120.246 119.070 0.018 0.000 2.472 6 H HA 0.809 5.365 4.556 0.001 0.000 0.338 6 H C -0.164 175.169 175.328 0.009 0.000 1.133 6 H CA -0.130 55.919 56.048 0.000 0.000 1.216 6 H CB 1.980 31.713 29.762 -0.048 0.000 1.497 6 H HN 0.661 nan 8.280 nan 0.000 0.500 7 T N 1.745 116.375 114.554 0.125 0.000 2.861 7 T HA 0.626 4.977 4.350 0.001 0.000 0.287 7 T C -0.345 174.418 174.700 0.105 0.000 1.003 7 T CA -0.769 61.385 62.100 0.090 0.000 0.977 7 T CB 1.402 70.309 68.868 0.064 0.000 0.996 7 T HN 0.722 nan 8.240 nan 0.000 0.448 8 A N 2.666 125.533 122.820 0.080 0.000 2.302 8 A HA 0.732 5.052 4.320 0.001 0.000 0.285 8 A C 0.186 177.832 177.584 0.104 0.000 1.105 8 A CA -0.638 51.445 52.037 0.077 0.000 0.816 8 A CB 0.561 19.577 19.000 0.027 0.000 1.067 8 A HN 0.795 nan 8.150 nan 0.000 0.489 9 R N 1.761 122.351 120.500 0.151 0.000 2.407 9 R HA 0.580 4.921 4.340 0.001 0.000 0.303 9 R C -1.502 174.884 176.300 0.145 0.000 0.981 9 R CA -0.522 55.687 56.100 0.182 0.000 0.905 9 R CB 0.626 31.117 30.300 0.320 0.000 1.099 9 R HN 0.702 nan 8.270 nan 0.000 0.459 10 L N 4.778 126.077 121.223 0.126 0.000 2.264 10 L HA 0.404 4.744 4.340 0.001 0.000 0.289 10 L C -0.850 176.111 176.870 0.152 0.000 1.044 10 L CA -0.729 54.179 54.840 0.114 0.000 0.807 10 L CB 1.745 43.859 42.059 0.091 0.000 1.192 10 L HN 0.354 nan 8.230 nan 0.000 0.425 11 V N 2.618 122.639 119.914 0.179 0.000 2.531 11 V HA 0.286 4.406 4.120 0.001 0.000 0.301 11 V C 0.003 176.245 176.094 0.245 0.000 1.034 11 V CA -0.801 61.627 62.300 0.213 0.000 0.865 11 V CB 1.619 33.578 31.823 0.226 0.000 0.995 11 V HN 0.624 nan 8.190 nan 0.000 0.424 12 H N 2.523 121.695 119.070 0.169 0.000 2.771 12 H HA 0.089 4.645 4.556 0.001 0.000 0.364 12 H C 1.207 176.678 175.328 0.239 0.000 1.133 12 H CA 0.888 57.041 56.048 0.175 0.000 1.423 12 H CB 1.723 31.550 29.762 0.108 0.000 1.425 12 H HN 0.777 nan 8.280 nan 0.000 0.606 13 T N 3.524 118.014 114.554 -0.106 0.000 2.685 13 T HA -0.217 4.134 4.350 0.001 0.000 0.268 13 T C 1.993 176.817 174.700 0.206 0.000 1.034 13 T CA 1.738 63.921 62.100 0.137 0.000 1.149 13 T CB -0.355 68.555 68.868 0.071 0.000 0.860 13 T HN 0.691 nan 8.240 nan 0.000 0.449 14 A N 1.407 124.482 122.820 0.426 0.000 2.070 14 A HA -0.093 4.227 4.320 0.001 0.000 0.220 14 A C 1.772 179.467 177.584 0.185 0.000 1.159 14 A CA 1.292 53.495 52.037 0.276 0.000 0.656 14 A CB -0.235 18.907 19.000 0.238 0.000 0.800 14 A HN 0.367 nan 8.150 nan 0.000 0.453 15 D N -0.457 120.067 120.400 0.206 0.000 2.340 15 D HA 0.171 4.811 4.640 0.001 0.000 0.217 15 D C -0.034 176.346 176.300 0.133 0.000 1.081 15 D CA 0.066 54.157 54.000 0.151 0.000 0.842 15 D CB 0.080 40.976 40.800 0.160 0.000 0.934 15 D HN 0.363 nan 8.370 nan 0.000 0.511 16 L N 3.307 124.600 121.223 0.116 0.000 2.385 16 L HA 0.080 4.420 4.340 0.001 0.000 0.281 16 L C 0.882 177.804 176.870 0.087 0.000 1.106 16 L CA -0.478 54.413 54.840 0.085 0.000 0.856 16 L CB 0.422 42.490 42.059 0.016 0.000 1.186 16 L HN -0.025 nan 8.230 nan 0.000 0.453 17 D N 1.827 122.284 120.400 0.095 0.000 2.368 17 D HA -0.007 4.634 4.640 0.001 0.000 0.240 17 D C 0.777 177.119 176.300 0.069 0.000 1.169 17 D CA -0.407 53.639 54.000 0.078 0.000 0.906 17 D CB 1.113 41.959 40.800 0.077 0.000 1.187 17 D HN 0.358 nan 8.370 nan 0.000 0.435 18 S N 0.113 115.846 115.700 0.055 0.000 2.365 18 S HA -0.258 4.212 4.470 0.001 0.000 0.225 18 S C 1.641 176.263 174.600 0.036 0.000 1.039 18 S CA 1.595 59.821 58.200 0.044 0.000 1.033 18 S CB -0.346 62.874 63.200 0.034 0.000 0.887 18 S HN 0.744 nan 8.310 nan 0.000 0.447 19 E N 0.547 120.772 120.200 0.042 0.000 2.077 19 E HA -0.178 4.172 4.350 0.001 0.000 0.193 19 E C 1.778 178.407 176.600 0.049 0.000 0.989 19 E CA 1.607 58.031 56.400 0.040 0.000 0.800 19 E CB -0.251 29.480 29.700 0.051 0.000 0.746 19 E HN 0.435 nan 8.360 nan 0.000 0.452 20 T N 0.668 115.272 114.554 0.084 0.000 2.777 20 T HA -0.115 4.236 4.350 0.001 0.000 0.266 20 T C 1.890 176.603 174.700 0.021 0.000 1.040 20 T CA 1.284 63.444 62.100 0.100 0.000 1.141 20 T CB -0.242 68.740 68.868 0.189 0.000 0.868 20 T HN 0.192 nan 8.240 nan 0.000 0.444 21 R N 0.874 121.392 120.500 0.030 0.000 2.081 21 R HA -0.102 4.238 4.340 0.001 0.000 0.235 21 R C 2.479 178.749 176.300 -0.050 0.000 1.131 21 R CA 1.507 57.632 56.100 0.041 0.000 0.960 21 R CB -0.114 30.243 30.300 0.094 0.000 0.856 21 R HN 0.464 nan 8.270 nan 0.000 0.436 22 Q N -0.190 119.567 119.800 -0.072 0.000 2.079 22 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 22 Q C 1.689 177.582 176.000 -0.179 0.000 0.974 22 Q CA 1.542 57.254 55.803 -0.151 0.000 0.840 22 Q CB -0.098 28.587 28.738 -0.088 0.000 0.898 22 Q HN 0.343 nan 8.270 nan 0.000 0.430 23 D N 0.730 121.065 120.400 -0.109 0.000 2.117 23 D HA -0.126 4.514 4.640 0.001 0.000 0.197 23 D C 1.670 177.868 176.300 -0.170 0.000 0.987 23 D CA 0.982 54.918 54.000 -0.106 0.000 0.829 23 D CB -0.056 40.721 40.800 -0.038 0.000 0.961 23 D HN 0.187 nan 8.370 nan 0.000 0.460 24 I N -0.025 120.436 120.570 -0.182 0.000 2.179 24 I HA -0.215 3.955 4.170 0.001 0.000 0.242 24 I C 2.724 178.631 176.117 -0.349 0.000 1.088 24 I CA 0.837 62.005 61.300 -0.220 0.000 1.357 24 I CB -0.279 37.643 38.000 -0.131 0.000 1.051 24 I HN -0.006 nan 8.210 nan 0.000 0.409 25 R N 1.122 121.261 120.500 -0.602 0.000 2.083 25 R HA -0.283 4.058 4.340 0.001 0.000 0.237 25 R C 2.397 178.380 176.300 -0.527 0.000 1.137 25 R CA 2.308 57.794 56.100 -1.023 0.000 0.951 25 R CB -0.175 29.221 30.300 -1.506 0.000 0.851 25 R HN 0.475 nan 8.270 nan 0.000 0.434 26 Q N -0.178 119.400 119.800 -0.371 0.000 2.172 26 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 26 Q C 1.990 177.877 176.000 -0.189 0.000 0.964 26 Q CA 1.463 57.125 55.803 -0.235 0.000 0.855 26 Q CB -0.486 28.150 28.738 -0.170 0.000 0.918 26 Q HN 0.254 nan 8.270 nan 0.000 0.444 27 M N 0.559 120.045 119.600 -0.190 0.000 2.099 27 M HA -0.079 4.401 4.480 0.001 0.000 0.262 27 M C 1.871 178.067 176.300 -0.173 0.000 1.067 27 M CA 1.300 56.513 55.300 -0.144 0.000 1.124 27 M CB -0.283 32.238 32.600 -0.132 0.000 1.353 27 M HN 0.247 nan 8.290 nan 0.000 0.410 28 V N 0.255 120.007 119.914 -0.270 0.000 2.343 28 V HA -0.256 3.865 4.120 0.001 0.000 0.247 28 V C 2.327 178.126 176.094 -0.492 0.000 1.051 28 V CA 2.216 64.278 62.300 -0.396 0.000 1.036 28 V CB -1.312 30.161 31.823 -0.585 0.000 0.654 28 V HN 0.500 nan 8.190 nan 0.000 0.451 29 T N 0.361 114.671 114.554 -0.408 0.000 2.788 29 T HA -0.118 4.233 4.350 0.001 0.000 0.268 29 T C 1.727 176.396 174.700 -0.052 0.000 1.044 29 T CA 1.549 63.551 62.100 -0.163 0.000 1.139 29 T CB -0.455 68.397 68.868 -0.026 0.000 0.867 29 T HN 0.622 nan 8.240 nan 0.000 0.454 30 G N -0.153 108.602 108.800 -0.076 0.000 2.880 30 G HA2 0.326 4.287 3.960 0.001 0.000 0.209 30 G HA3 0.326 4.287 3.960 0.001 0.000 0.209 30 G C 1.306 176.199 174.900 -0.011 0.000 1.157 30 G CA 0.607 45.689 45.100 -0.029 0.000 0.779 30 G HN 0.556 nan 8.290 nan 0.000 0.539 31 A N -0.242 122.568 122.820 -0.017 0.000 2.127 31 A HA 0.520 4.841 4.320 0.001 0.000 0.204 31 A C 0.424 178.031 177.584 0.038 0.000 1.243 31 A CA -0.509 51.529 52.037 0.001 0.000 0.887 31 A CB -0.003 18.988 19.000 -0.014 0.000 0.933 31 A HN 0.167 nan 8.150 nan 0.000 0.479 32 F N 0.909 120.787 119.950 -0.119 0.000 2.572 32 F HA 0.344 4.872 4.527 0.002 0.000 0.370 32 F C 1.429 177.231 175.800 0.004 0.000 1.103 32 F CA 0.117 58.076 58.000 -0.069 0.000 1.286 32 F CB 1.106 40.045 39.000 -0.101 0.000 1.105 32 F HN 0.146 nan 8.300 nan 0.000 0.583 33 A N 4.526 127.169 122.820 -0.295 0.000 2.021 33 A HA 0.250 4.571 4.320 0.001 0.000 0.216 33 A C 1.411 178.969 177.584 -0.043 0.000 1.163 33 A CA 0.767 52.720 52.037 -0.140 0.000 0.676 33 A CB -1.142 17.752 19.000 -0.177 0.000 0.818 33 A HN 0.834 nan 8.150 nan 0.000 0.453 34 G N -0.513 108.243 108.800 -0.072 0.000 2.621 34 G HA2 0.348 4.308 3.960 0.001 0.000 0.271 34 G HA3 0.348 4.308 3.960 0.001 0.000 0.271 34 G C -0.784 174.373 174.900 0.427 0.000 1.236 34 G CA -0.026 45.218 45.100 0.240 0.000 0.958 34 G HN 0.155 nan 8.290 nan 0.000 0.512 35 D N -0.518 120.076 120.400 0.323 0.000 2.374 35 D HA 0.152 4.792 4.640 0.001 0.000 0.240 35 D C -0.858 175.607 176.300 0.275 0.000 1.229 35 D CA -0.509 53.637 54.000 0.243 0.000 0.895 35 D CB -0.068 40.815 40.800 0.137 0.000 1.046 35 D HN 0.036 nan 8.370 nan 0.000 0.498 36 F N 4.100 124.119 119.950 0.115 0.000 2.404 36 F HA 0.230 4.758 4.527 0.001 0.000 0.359 36 F C 0.719 176.483 175.800 -0.061 0.000 1.134 36 F CA -0.402 57.553 58.000 -0.075 0.000 1.160 36 F CB 0.287 39.174 39.000 -0.188 0.000 1.186 36 F HN 0.225 nan 8.300 nan 0.000 0.526 37 T N 0.907 115.248 114.554 -0.355 0.000 2.884 37 T HA 0.292 4.643 4.350 0.001 0.000 0.277 37 T C 1.073 175.574 174.700 -0.332 0.000 0.976 37 T CA -0.545 61.408 62.100 -0.246 0.000 0.956 37 T CB 1.061 69.809 68.868 -0.200 0.000 1.113 37 T HN 0.646 nan 8.240 nan 0.000 0.554 38 E N 0.022 120.114 120.200 -0.179 0.000 2.110 38 E HA -0.107 4.244 4.350 0.001 0.000 0.193 38 E C 2.084 178.564 176.600 -0.200 0.000 0.988 38 E CA 1.542 57.875 56.400 -0.112 0.000 0.804 38 E CB -0.404 29.257 29.700 -0.066 0.000 0.745 38 E HN 0.688 nan 8.360 nan 0.000 0.458 39 T N 1.173 115.537 114.554 -0.317 0.000 2.904 39 T HA -0.096 4.254 4.350 0.001 0.000 0.267 39 T C 1.259 175.438 174.700 -0.869 0.000 1.059 39 T CA 0.956 62.759 62.100 -0.494 0.000 1.137 39 T CB -0.130 68.496 68.868 -0.405 0.000 0.879 39 T HN 0.108 nan 8.240 nan 0.000 0.467 40 D N 0.362 120.285 120.400 -0.796 0.000 2.144 40 D HA -0.093 4.548 4.640 0.001 0.000 0.200 40 D C 1.740 177.540 176.300 -0.833 0.000 0.978 40 D CA 0.617 54.047 54.000 -0.950 0.000 0.833 40 D CB -0.231 39.750 40.800 -1.366 0.000 0.961 40 D HN 0.528 nan 8.370 nan 0.000 0.470 41 W N 2.218 123.000 121.300 -0.863 0.000 2.358 41 W HA -0.169 4.491 4.660 0.000 0.000 0.303 41 W C 1.939 178.358 176.519 -0.167 0.000 1.208 41 W CA 0.915 58.083 57.345 -0.296 0.000 1.274 41 W CB 0.081 29.468 29.460 -0.121 0.000 1.138 41 W HN -0.077 nan 8.180 nan 0.000 0.515 42 E N 0.184 120.151 120.200 -0.389 0.000 2.118 42 E HA -0.265 4.086 4.350 0.001 0.000 0.195 42 E C 1.727 178.164 176.600 -0.271 0.000 0.992 42 E CA 1.599 57.780 56.400 -0.365 0.000 0.804 42 E CB -0.848 28.708 29.700 -0.239 0.000 0.741 42 E HN 0.567 nan 8.360 nan 0.000 0.458 43 H N -0.834 118.064 119.070 -0.287 0.000 2.521 43 H HA -0.044 4.512 4.556 0.000 0.000 0.286 43 H C 1.958 177.163 175.328 -0.205 0.000 1.034 43 H CA 1.261 57.173 56.048 -0.226 0.000 1.278 43 H CB 0.205 29.852 29.762 -0.190 0.000 1.386 43 H HN 0.244 nan 8.280 nan 0.000 0.567 44 T N -0.999 113.452 114.554 -0.171 0.000 3.113 44 T HA 0.093 4.444 4.350 0.001 0.000 0.256 44 T C 0.651 175.188 174.700 -0.272 0.000 1.131 44 T CA -0.049 61.948 62.100 -0.171 0.000 1.074 44 T CB -0.151 68.634 68.868 -0.139 0.000 0.944 44 T HN 0.068 nan 8.240 nan 0.000 0.516 45 L N 0.591 121.621 121.223 -0.322 0.000 2.357 45 L HA 0.657 4.998 4.340 0.001 0.000 0.273 45 L C 1.517 178.290 176.870 -0.163 0.000 1.080 45 L CA 0.019 54.718 54.840 -0.235 0.000 0.803 45 L CB 1.253 43.153 42.059 -0.264 0.000 1.174 45 L HN 0.401 nan 8.230 nan 0.000 0.443 46 G N 1.169 109.886 108.800 -0.137 0.000 2.284 46 G HA2 -0.125 3.836 3.960 0.001 0.000 0.201 46 G HA3 -0.125 3.836 3.960 0.001 0.000 0.201 46 G C 0.196 175.000 174.900 -0.160 0.000 0.998 46 G CA -0.230 44.817 45.100 -0.088 0.000 0.651 46 G HN 1.029 nan 8.290 nan 0.000 0.489 47 G N -0.546 108.056 108.800 -0.330 0.000 3.264 47 G HA2 0.634 4.594 3.960 0.001 0.000 0.168 47 G HA3 0.634 4.594 3.960 0.001 0.000 0.168 47 G C -0.347 174.255 174.900 -0.496 0.000 1.145 47 G CA -0.481 44.426 45.100 -0.322 0.000 0.855 47 G HN 0.198 nan 8.290 nan 0.000 0.629 48 M N 1.816 121.259 119.600 -0.262 0.000 2.205 48 M HA 0.387 4.868 4.480 0.001 0.000 0.344 48 M C -1.018 175.132 176.300 -0.250 0.000 1.085 48 M CA -0.541 54.669 55.300 -0.151 0.000 1.001 48 M CB 1.067 33.677 32.600 0.016 0.000 1.626 48 M HN 0.412 nan 8.290 nan 0.000 0.442 49 H N 1.643 120.683 119.070 -0.050 0.000 2.519 49 H HA 0.531 5.087 4.556 0.000 0.000 0.316 49 H C -0.295 174.977 175.328 -0.093 0.000 1.065 49 H CA -0.490 55.511 56.048 -0.077 0.000 1.264 49 H CB 1.203 30.998 29.762 0.055 0.000 1.413 49 H HN 0.764 nan 8.280 nan 0.000 0.465 50 A N 5.630 128.390 122.820 -0.099 0.000 2.309 50 A HA 0.472 4.793 4.320 0.001 0.000 0.290 50 A C -0.122 177.390 177.584 -0.119 0.000 1.206 50 A CA -0.445 51.549 52.037 -0.072 0.000 0.850 50 A CB 0.046 18.997 19.000 -0.082 0.000 1.118 50 A HN 0.622 nan 8.150 nan 0.000 0.523 51 L N 3.063 124.228 121.223 -0.096 0.000 2.381 51 L HA 0.635 4.976 4.340 0.001 0.000 0.268 51 L C -0.697 176.039 176.870 -0.225 0.000 0.997 51 L CA -0.465 54.211 54.840 -0.273 0.000 0.818 51 L CB 2.058 43.762 42.059 -0.592 0.000 1.310 51 L HN 0.578 nan 8.230 nan 0.000 0.416 52 I N 1.006 121.395 120.570 -0.302 0.000 2.533 52 I HA 0.400 4.571 4.170 0.001 0.000 0.290 52 I C -0.956 175.038 176.117 -0.205 0.000 1.056 52 I CA -0.450 60.773 61.300 -0.128 0.000 1.057 52 I CB 2.294 40.186 38.000 -0.180 0.000 1.240 52 I HN 0.426 nan 8.210 nan 0.000 0.423 53 W N 3.198 124.433 121.300 -0.108 0.000 2.647 53 W HA 0.434 5.094 4.660 0.000 0.000 0.353 53 W C -0.693 175.740 176.519 -0.142 0.000 1.080 53 W CA -0.571 56.710 57.345 -0.106 0.000 1.208 53 W CB 1.979 31.414 29.460 -0.042 0.000 1.396 53 W HN 0.457 nan 8.180 nan 0.000 0.573 54 H N 0.418 119.490 119.070 0.003 0.000 2.924 54 H HA 0.220 4.776 4.556 0.001 0.000 0.333 54 H C -0.089 175.263 175.328 0.039 0.000 0.979 54 H CA -0.274 55.685 56.048 -0.149 0.000 1.326 54 H CB 0.153 29.699 29.762 -0.359 0.000 1.600 54 H HN 0.407 nan 8.280 nan 0.000 0.520 55 H N 3.746 122.661 119.070 -0.259 0.000 2.626 55 H HA -0.176 4.380 4.556 0.001 0.000 0.317 55 H C 1.515 176.837 175.328 -0.010 0.000 1.140 55 H CA 1.686 57.632 56.048 -0.169 0.000 1.134 55 H CB -1.546 28.080 29.762 -0.227 0.000 1.486 55 H HN 1.143 nan 8.280 nan 0.000 0.417 56 G N -2.305 106.578 108.800 0.138 0.000 2.199 56 G HA2 -0.077 3.884 3.960 0.001 0.000 0.254 56 G HA3 -0.077 3.884 3.960 0.001 0.000 0.254 56 G C 0.420 175.491 174.900 0.284 0.000 0.982 56 G CA 0.438 45.629 45.100 0.152 0.000 0.632 56 G HN 1.328 nan 8.290 nan 0.000 0.529 57 A N 0.501 123.494 122.820 0.290 0.000 2.340 57 A HA 0.779 5.100 4.320 0.001 0.000 0.331 57 A C 0.255 177.921 177.584 0.137 0.000 1.140 57 A CA -0.716 51.446 52.037 0.209 0.000 0.801 57 A CB 0.938 20.029 19.000 0.150 0.000 1.234 57 A HN 0.496 nan 8.150 nan 0.000 0.469 58 I N 3.070 123.604 120.570 -0.059 0.000 2.533 58 I HA 0.066 4.236 4.170 0.001 0.000 0.284 58 I C 1.017 177.015 176.117 -0.197 0.000 1.109 58 I CA 0.472 61.582 61.300 -0.316 0.000 1.412 58 I CB 0.776 38.565 38.000 -0.352 0.000 1.396 58 I HN 0.773 nan 8.210 nan 0.000 0.543 59 I N 2.832 123.242 120.570 -0.267 0.000 4.288 59 I HA 0.532 4.702 4.170 0.001 0.000 0.331 59 I C 0.529 176.513 176.117 -0.222 0.000 1.322 59 I CA -0.064 61.078 61.300 -0.263 0.000 1.149 59 I CB 0.689 38.329 38.000 -0.601 0.000 1.112 59 I HN 0.454 nan 8.210 nan 0.000 0.403 60 A N 0.879 123.564 122.820 -0.225 0.000 2.574 60 A HA 0.725 5.045 4.320 0.001 0.000 0.297 60 A C -1.622 175.911 177.584 -0.085 0.000 1.062 60 A CA -0.360 51.595 52.037 -0.137 0.000 0.686 60 A CB 1.206 20.108 19.000 -0.164 0.000 1.285 60 A HN 0.430 nan 8.150 nan 0.000 0.403 61 H N 0.736 119.739 119.070 -0.111 0.000 3.038 61 H HA 0.766 5.323 4.556 0.001 0.000 0.362 61 H C -1.570 173.752 175.328 -0.010 0.000 1.167 61 H CA 0.130 56.138 56.048 -0.067 0.000 1.197 61 H CB 2.021 31.758 29.762 -0.042 0.000 1.840 61 H HN 1.472 nan 8.280 nan 0.000 0.540 62 A N 2.809 125.172 122.820 -0.761 0.000 2.488 62 A HA 0.704 5.024 4.320 0.001 0.000 0.295 62 A C -1.390 175.815 177.584 -0.632 0.000 1.045 62 A CA -0.018 51.705 52.037 -0.524 0.000 0.703 62 A CB 1.335 20.218 19.000 -0.195 0.000 1.271 62 A HN 0.845 nan 8.150 nan 0.000 0.400 63 A N 0.758 123.340 122.820 -0.397 0.000 2.320 63 A HA 0.824 5.145 4.320 0.001 0.000 0.334 63 A C -0.647 176.824 177.584 -0.188 0.000 1.147 63 A CA -0.526 51.326 52.037 -0.308 0.000 0.820 63 A CB 1.489 20.351 19.000 -0.230 0.000 1.218 63 A HN 2.086 nan 8.150 nan 0.000 0.482 64 V N 3.666 123.468 119.914 -0.187 0.000 2.443 64 V HA 0.647 4.767 4.120 0.001 0.000 0.293 64 V C -0.902 175.117 176.094 -0.125 0.000 1.021 64 V CA -0.517 61.716 62.300 -0.111 0.000 0.848 64 V CB 0.794 32.601 31.823 -0.027 0.000 0.998 64 V HN 0.927 nan 8.190 nan 0.000 0.424 65 I N 3.530 124.027 120.570 -0.122 0.000 2.863 65 I HA 0.652 4.823 4.170 0.001 0.000 0.311 65 I C -0.340 175.681 176.117 -0.160 0.000 1.026 65 I CA -0.659 60.572 61.300 -0.115 0.000 1.077 65 I CB 1.703 39.641 38.000 -0.105 0.000 1.262 65 I HN 0.710 nan 8.210 nan 0.000 0.461 66 Q N 3.827 123.571 119.800 -0.092 0.000 2.257 66 Q HA 0.642 4.983 4.340 0.001 0.000 0.255 66 Q C -0.792 175.148 176.000 -0.099 0.000 0.920 66 Q CA -0.714 55.024 55.803 -0.109 0.000 0.927 66 Q CB 1.133 29.955 28.738 0.140 0.000 1.229 66 Q HN 0.912 nan 8.270 nan 0.000 0.433 67 R N 1.838 122.258 120.500 -0.133 0.000 2.844 67 R HA 0.625 4.966 4.340 0.001 0.000 0.264 67 R C -1.123 175.116 176.300 -0.102 0.000 1.077 67 R CA -1.145 54.873 56.100 -0.136 0.000 0.953 67 R CB 1.086 31.242 30.300 -0.240 0.000 1.272 67 R HN 0.395 nan 8.270 nan 0.000 0.447 68 R N 0.700 121.131 120.500 -0.115 0.000 2.637 68 R HA 0.539 4.879 4.340 0.001 0.000 0.291 68 R C -0.816 175.416 176.300 -0.114 0.000 0.963 68 R CA -0.831 55.223 56.100 -0.076 0.000 0.901 68 R CB 1.537 31.808 30.300 -0.048 0.000 1.160 68 R HN 0.525 nan 8.270 nan 0.000 0.457 69 L N 3.995 125.180 121.223 -0.064 0.000 2.362 69 L HA 0.569 4.909 4.340 0.001 0.000 0.275 69 L C 0.016 176.890 176.870 0.007 0.000 0.998 69 L CA -0.781 54.022 54.840 -0.061 0.000 0.820 69 L CB 1.912 43.952 42.059 -0.031 0.000 1.270 69 L HN 0.408 nan 8.230 nan 0.000 0.415 70 I N 3.301 123.880 120.570 0.015 0.000 2.325 70 I HA 0.216 4.386 4.170 0.001 0.000 0.291 70 I C -1.014 175.182 176.117 0.133 0.000 1.019 70 I CA -0.352 60.983 61.300 0.059 0.000 1.302 70 I CB 0.857 38.871 38.000 0.024 0.000 1.401 70 I HN 0.448 nan 8.210 nan 0.000 0.485 71 Y N 6.399 126.712 120.300 0.021 0.000 2.329 71 Y HA 0.416 4.967 4.550 0.001 0.000 0.328 71 Y C 0.258 176.201 175.900 0.071 0.000 0.992 71 Y CA -1.438 56.698 58.100 0.061 0.000 1.151 71 Y CB 0.818 39.321 38.460 0.072 0.000 1.150 71 Y HN 0.540 nan 8.280 nan 0.000 0.450 72 R N 4.640 124.902 120.500 -0.397 0.000 3.225 72 R HA -0.236 4.105 4.340 0.001 0.000 0.245 72 R C 1.062 177.269 176.300 -0.155 0.000 0.928 72 R CA 1.174 57.067 56.100 -0.344 0.000 0.632 72 R CB -1.723 28.230 30.300 -0.577 0.000 1.038 72 R HN 1.442 nan 8.270 nan 0.000 0.461 73 G N -0.878 107.880 108.800 -0.071 0.000 2.184 73 G HA2 -0.376 3.585 3.960 0.001 0.000 0.264 73 G HA3 -0.376 3.585 3.960 0.001 0.000 0.264 73 G C -0.076 174.823 174.900 -0.002 0.000 0.975 73 G CA 0.573 45.656 45.100 -0.029 0.000 0.642 73 G HN 0.567 nan 8.290 nan 0.000 0.536 74 N N 0.532 119.245 118.700 0.022 0.000 2.400 74 N HA 0.627 5.367 4.740 0.001 0.000 0.288 74 N C 0.038 175.591 175.510 0.072 0.000 1.024 74 N CA 0.177 53.260 53.050 0.056 0.000 0.894 74 N CB 1.580 40.123 38.487 0.093 0.000 1.173 74 N HN 0.504 nan 8.380 nan 0.000 0.487 75 A N 3.395 126.243 122.820 0.047 0.000 2.527 75 A HA 0.286 4.607 4.320 0.001 0.000 0.313 75 A C 0.041 177.654 177.584 0.047 0.000 1.410 75 A CA -0.454 51.605 52.037 0.037 0.000 1.060 75 A CB -0.499 18.509 19.000 0.015 0.000 1.137 75 A HN 0.650 nan 8.150 nan 0.000 0.542 76 L N 1.894 123.154 121.223 0.062 0.000 2.426 76 L HA 0.248 4.588 4.340 0.001 0.000 0.271 76 L C 1.191 178.093 176.870 0.053 0.000 1.169 76 L CA -0.222 54.657 54.840 0.065 0.000 0.836 76 L CB 0.525 42.623 42.059 0.065 0.000 1.112 76 L HN 0.693 nan 8.230 nan 0.000 0.465 77 R N 2.278 122.827 120.500 0.083 0.000 2.242 77 R HA 0.218 4.558 4.340 0.001 0.000 0.334 77 R C -0.889 175.503 176.300 0.152 0.000 1.071 77 R CA -0.260 55.920 56.100 0.133 0.000 0.922 77 R CB 0.537 30.942 30.300 0.175 0.000 1.023 77 R HN 0.671 nan 8.270 nan 0.000 0.458 78 C N 3.704 123.017 119.300 0.021 0.000 2.382 78 C HA 0.713 5.173 4.460 0.001 0.000 0.327 78 C C 0.502 175.163 174.990 -0.549 0.000 1.250 78 C CA -0.397 58.548 59.018 -0.122 0.000 1.707 78 C CB 0.767 28.483 27.740 -0.039 0.000 2.272 78 C HN 0.955 nan 8.230 nan 0.000 0.506 79 G N 4.355 112.718 108.800 -0.729 0.000 2.356 79 G HA2 0.471 4.431 3.960 0.001 0.000 0.312 79 G HA3 0.471 4.431 3.960 0.001 0.000 0.312 79 G C -1.358 173.394 174.900 -0.246 0.000 1.096 79 G CA -0.050 44.498 45.100 -0.921 0.000 0.950 79 G HN 0.798 nan 8.290 nan 0.000 0.428 80 Y N 3.317 123.455 120.300 -0.270 0.000 2.328 80 Y HA 0.461 5.012 4.550 0.001 0.000 0.337 80 Y C 0.171 176.021 175.900 -0.083 0.000 1.008 80 Y CA -0.571 57.459 58.100 -0.118 0.000 1.129 80 Y CB 1.693 40.069 38.460 -0.140 0.000 1.185 80 Y HN 0.361 nan 8.280 nan 0.000 0.476 81 V N 6.297 125.938 119.914 -0.455 0.000 2.583 81 V HA 0.315 4.435 4.120 0.001 0.000 0.287 81 V C -0.362 175.631 176.094 -0.169 0.000 1.051 81 V CA -0.379 61.763 62.300 -0.263 0.000 1.010 81 V CB 1.150 32.794 31.823 -0.298 0.000 0.988 81 V HN 0.665 nan 8.190 nan 0.000 0.478 82 E N 2.144 122.337 120.200 -0.011 0.000 2.356 82 E HA 0.488 4.838 4.350 0.001 0.000 0.275 82 E C 0.498 177.230 176.600 0.221 0.000 0.904 82 E CA -0.077 56.402 56.400 0.132 0.000 0.757 82 E CB 1.897 31.689 29.700 0.154 0.000 1.232 82 E HN 0.912 nan 8.360 nan 0.000 0.442 83 G N 0.994 109.991 108.800 0.328 0.000 2.246 83 G HA2 -0.259 3.702 3.960 0.001 0.000 0.273 83 G HA3 -0.259 3.702 3.960 0.001 0.000 0.273 83 G C 0.195 175.329 174.900 0.390 0.000 1.055 83 G CA 0.326 45.633 45.100 0.344 0.000 0.851 83 G HN 0.269 nan 8.290 nan 0.000 0.500 84 V N 0.198 120.316 119.914 0.340 0.000 2.485 84 V HA 0.546 4.666 4.120 0.001 0.000 0.287 84 V C 0.783 176.998 176.094 0.202 0.000 1.022 84 V CA 0.873 63.288 62.300 0.191 0.000 1.067 84 V CB 0.855 32.745 31.823 0.111 0.000 0.967 84 V HN 1.599 nan 8.190 nan 0.000 0.479 85 A N 4.941 127.841 122.820 0.133 0.000 2.566 85 A HA 0.817 5.138 4.320 0.001 0.000 0.297 85 A C -1.339 176.258 177.584 0.022 0.000 1.059 85 A CA -0.492 51.590 52.037 0.076 0.000 0.691 85 A CB 2.055 21.100 19.000 0.074 0.000 1.282 85 A HN 0.564 nan 8.150 nan 0.000 0.401 86 V N 2.047 121.959 119.914 -0.003 0.000 2.588 86 V HA 0.475 4.596 4.120 0.001 0.000 0.304 86 V C 0.476 176.578 176.094 0.014 0.000 1.042 86 V CA -0.710 61.585 62.300 -0.008 0.000 0.877 86 V CB 1.723 33.543 31.823 -0.005 0.000 0.996 86 V HN 1.004 nan 8.190 nan 0.000 0.425 87 R N 2.393 122.911 120.500 0.030 0.000 2.640 87 R HA 0.186 4.527 4.340 0.001 0.000 0.270 87 R C 1.491 177.842 176.300 0.086 0.000 1.024 87 R CA 0.697 56.834 56.100 0.061 0.000 1.085 87 R CB 0.790 31.154 30.300 0.107 0.000 0.963 87 R HN 0.942 nan 8.270 nan 0.000 0.426 88 A N 3.188 126.034 122.820 0.045 0.000 1.986 88 A HA -0.220 4.101 4.320 0.001 0.000 0.220 88 A C 1.346 178.932 177.584 0.003 0.000 1.171 88 A CA 1.965 54.012 52.037 0.017 0.000 0.640 88 A CB -0.419 18.581 19.000 -0.001 0.000 0.811 88 A HN 0.933 nan 8.150 nan 0.000 0.451 89 D N -2.879 117.527 120.400 0.011 0.000 2.363 89 D HA -0.096 4.545 4.640 0.001 0.000 0.226 89 D C 0.900 177.049 176.300 -0.251 0.000 1.020 89 D CA 0.270 54.204 54.000 -0.111 0.000 0.892 89 D CB -0.460 40.267 40.800 -0.121 0.000 0.900 89 D HN 0.708 nan 8.370 nan 0.000 0.531 90 W N 0.810 122.058 121.300 -0.086 0.000 2.846 90 W HA 0.309 4.970 4.660 0.001 0.000 0.391 90 W C 0.440 176.899 176.519 -0.100 0.000 1.011 90 W CA -0.754 56.523 57.345 -0.114 0.000 1.832 90 W CB 0.599 29.968 29.460 -0.151 0.000 1.151 90 W HN -0.336 nan 8.180 nan 0.000 0.582 91 R N 0.065 120.611 120.500 0.077 0.000 2.679 91 R HA 0.418 4.759 4.340 0.001 0.000 0.269 91 R C 1.301 177.604 176.300 0.005 0.000 1.076 91 R CA 0.973 57.091 56.100 0.031 0.000 1.160 91 R CB 0.340 30.636 30.300 -0.006 0.000 1.054 91 R HN 0.163 nan 8.270 nan 0.000 0.507 92 G N 0.609 109.408 108.800 -0.001 0.000 2.159 92 G HA2 -0.282 3.678 3.960 0.001 0.000 0.256 92 G HA3 -0.282 3.678 3.960 0.001 0.000 0.256 92 G C 0.327 175.236 174.900 0.015 0.000 0.977 92 G CA 0.031 45.126 45.100 -0.010 0.000 0.652 92 G HN 0.613 nan 8.290 nan 0.000 0.531 93 Q N -0.580 119.255 119.800 0.058 0.000 2.165 93 Q HA 0.368 4.709 4.340 0.001 0.000 0.245 93 Q C 1.083 177.141 176.000 0.096 0.000 0.841 93 Q CA -0.365 55.500 55.803 0.103 0.000 1.078 93 Q CB 0.529 29.396 28.738 0.214 0.000 1.169 93 Q HN 0.575 nan 8.270 nan 0.000 0.475 94 R N -0.031 120.496 120.500 0.046 0.000 3.770 94 R HA -0.203 4.138 4.340 0.001 0.000 0.305 94 R C 0.876 177.192 176.300 0.027 0.000 1.184 94 R CA 0.347 56.464 56.100 0.028 0.000 0.823 94 R CB -2.088 28.237 30.300 0.040 0.000 1.285 94 R HN 0.333 nan 8.270 nan 0.000 0.499 95 L N -0.630 120.603 121.223 0.017 0.000 2.156 95 L HA -0.114 4.226 4.340 0.001 0.000 0.208 95 L C 2.285 179.136 176.870 -0.033 0.000 1.095 95 L CA 1.271 56.099 54.840 -0.021 0.000 0.770 95 L CB -0.277 41.738 42.059 -0.074 0.000 0.914 95 L HN 0.093 nan 8.230 nan 0.000 0.439 96 V N -0.860 119.029 119.914 -0.043 0.000 2.332 96 V HA -0.310 3.811 4.120 0.001 0.000 0.248 96 V C 2.706 178.771 176.094 -0.048 0.000 1.055 96 V CA 2.050 64.313 62.300 -0.062 0.000 1.038 96 V CB -0.508 31.250 31.823 -0.108 0.000 0.651 96 V HN 0.434 nan 8.190 nan 0.000 0.450 97 S N -0.213 115.466 115.700 -0.036 0.000 2.370 97 S HA -0.202 4.268 4.470 0.001 0.000 0.226 97 S C 2.141 176.750 174.600 0.015 0.000 1.033 97 S CA 1.625 59.819 58.200 -0.010 0.000 1.011 97 S CB -0.342 62.857 63.200 -0.002 0.000 0.852 97 S HN 0.635 nan 8.310 nan 0.000 0.457 98 A N 1.239 124.069 122.820 0.017 0.000 1.933 98 A HA 0.048 4.368 4.320 0.001 0.000 0.218 98 A C 2.191 179.786 177.584 0.019 0.000 1.175 98 A CA 1.348 53.403 52.037 0.029 0.000 0.628 98 A CB -0.720 18.305 19.000 0.042 0.000 0.814 98 A HN 0.572 nan 8.150 nan 0.000 0.444 99 L N -0.700 120.520 121.223 -0.005 0.000 2.017 99 L HA -0.168 4.173 4.340 0.001 0.000 0.208 99 L C 2.525 179.402 176.870 0.012 0.000 1.073 99 L CA 1.128 55.956 54.840 -0.019 0.000 0.745 99 L CB -0.538 41.492 42.059 -0.049 0.000 0.894 99 L HN 0.372 nan 8.230 nan 0.000 0.432 100 L N -0.692 120.550 121.223 0.032 0.000 2.141 100 L HA -0.197 4.144 4.340 0.001 0.000 0.209 100 L C 2.172 179.111 176.870 0.115 0.000 1.094 100 L CA 0.765 55.662 54.840 0.094 0.000 0.763 100 L CB -0.676 41.453 42.059 0.117 0.000 0.908 100 L HN 0.262 nan 8.230 nan 0.000 0.437 101 D N 0.560 121.008 120.400 0.081 0.000 2.123 101 D HA -0.186 4.454 4.640 0.001 0.000 0.196 101 D C 2.220 178.564 176.300 0.072 0.000 0.992 101 D CA 1.631 55.677 54.000 0.077 0.000 0.833 101 D CB 0.017 40.851 40.800 0.057 0.000 0.954 101 D HN 0.339 nan 8.370 nan 0.000 0.455 102 A N 0.562 123.417 122.820 0.059 0.000 1.872 102 A HA -0.095 4.225 4.320 0.001 0.000 0.214 102 A C 2.455 180.078 177.584 0.064 0.000 1.187 102 A CA 1.836 53.905 52.037 0.054 0.000 0.614 102 A CB -0.736 18.287 19.000 0.038 0.000 0.826 102 A HN 0.223 nan 8.150 nan 0.000 0.442 103 V N -2.060 117.895 119.914 0.068 0.000 2.667 103 V HA -0.150 3.971 4.120 0.001 0.000 0.252 103 V C 1.798 177.970 176.094 0.131 0.000 1.065 103 V CA 2.125 64.476 62.300 0.085 0.000 1.083 103 V CB -0.980 30.880 31.823 0.062 0.000 0.692 103 V HN 0.576 nan 8.190 nan 0.000 0.468 104 E N 0.489 120.780 120.200 0.151 0.000 2.106 104 E HA -0.259 4.091 4.350 0.001 0.000 0.192 104 E C 2.293 178.940 176.600 0.078 0.000 0.984 104 E CA 1.431 57.910 56.400 0.131 0.000 0.806 104 E CB -0.189 29.598 29.700 0.144 0.000 0.750 104 E HN 0.796 nan 8.360 nan 0.000 0.458 105 Q N 0.856 120.699 119.800 0.071 0.000 2.124 105 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 105 Q C 2.169 178.201 176.000 0.053 0.000 0.977 105 Q CA 1.331 57.164 55.803 0.051 0.000 0.850 105 Q CB 0.146 28.913 28.738 0.047 0.000 0.901 105 Q HN 0.147 nan 8.270 nan 0.000 0.429 106 V N 0.787 120.749 119.914 0.080 0.000 2.358 106 V HA -0.289 3.832 4.120 0.001 0.000 0.246 106 V C 2.329 178.499 176.094 0.126 0.000 1.047 106 V CA 1.883 64.240 62.300 0.095 0.000 1.035 106 V CB -0.491 31.420 31.823 0.145 0.000 0.658 106 V HN 0.439 nan 8.190 nan 0.000 0.452 107 M N -0.692 119.018 119.600 0.182 0.000 2.080 107 M HA -0.198 4.282 4.480 0.001 0.000 0.260 107 M C 2.424 178.780 176.300 0.094 0.000 1.068 107 M CA 1.962 57.402 55.300 0.234 0.000 1.109 107 M CB -0.504 32.172 32.600 0.127 0.000 1.342 107 M HN 0.164 nan 8.290 nan 0.000 0.405 108 R N -0.268 120.252 120.500 0.034 0.000 2.120 108 R HA -0.070 4.270 4.340 0.001 0.000 0.234 108 R C 2.236 178.523 176.300 -0.022 0.000 1.123 108 R CA 1.301 57.400 56.100 -0.002 0.000 0.975 108 R CB -0.576 29.721 30.300 -0.006 0.000 0.866 108 R HN 0.490 nan 8.270 nan 0.000 0.446 109 G N -0.840 107.941 108.800 -0.031 0.000 2.777 109 G HA2 0.091 4.052 3.960 0.001 0.000 0.211 109 G HA3 0.091 4.052 3.960 0.001 0.000 0.211 109 G C 0.921 175.737 174.900 -0.141 0.000 1.149 109 G CA 0.535 45.597 45.100 -0.064 0.000 0.785 109 G HN 0.368 nan 8.290 nan 0.000 0.536 110 A N -1.445 121.227 122.820 -0.247 0.000 2.530 110 A HA 0.642 4.963 4.320 0.001 0.000 0.214 110 A C -0.136 177.012 177.584 -0.725 0.000 1.352 110 A CA -0.107 51.616 52.037 -0.524 0.000 1.035 110 A CB 0.638 19.188 19.000 -0.750 0.000 1.296 110 A HN 0.129 nan 8.150 nan 0.000 0.563 111 Y N -0.735 119.565 120.300 -0.000 0.000 2.633 111 Y HA 0.482 5.032 4.550 0.000 0.000 0.339 111 Y C 1.225 177.118 175.900 -0.011 0.000 1.045 111 Y CA -0.755 57.345 58.100 -0.001 0.000 1.098 111 Y CB 1.074 39.536 38.460 0.004 0.000 1.296 111 Y HN 0.060 nan 8.280 nan 0.000 0.494 112 Q N 0.697 120.602 119.800 0.176 0.000 2.354 112 Q HA 0.236 4.577 4.340 0.001 0.000 0.203 112 Q C -0.704 175.325 176.000 0.048 0.000 0.933 112 Q CA 0.520 56.371 55.803 0.081 0.000 0.901 112 Q CB 0.756 29.536 28.738 0.069 0.000 1.007 112 Q HN 0.562 nan 8.270 nan 0.000 0.495 113 L N -4.913 116.349 121.223 0.065 0.000 2.653 113 L HA 0.767 5.108 4.340 0.001 0.000 0.257 113 L C -0.778 176.089 176.870 -0.005 0.000 0.969 113 L CA -1.315 53.521 54.840 -0.008 0.000 0.869 113 L CB 1.210 43.249 42.059 -0.033 0.000 1.439 113 L HN -0.130 nan 8.230 nan 0.000 0.414 114 G N 0.420 109.166 108.800 -0.090 0.000 2.451 114 G HA2 0.836 4.796 3.960 0.001 0.000 0.303 114 G HA3 0.836 4.796 3.960 0.001 0.000 0.303 114 G C -0.859 174.110 174.900 0.115 0.000 1.166 114 G CA -0.086 45.001 45.100 -0.021 0.000 0.884 114 G HN 1.211 nan 8.290 nan 0.000 0.514 115 A N 0.033 122.991 122.820 0.230 0.000 2.606 115 A HA 0.875 5.195 4.320 0.001 0.000 0.293 115 A C -1.114 176.315 177.584 -0.259 0.000 1.082 115 A CA -0.506 51.677 52.037 0.244 0.000 0.685 115 A CB 1.704 20.898 19.000 0.322 0.000 1.284 115 A HN 2.027 nan 8.150 nan 0.000 0.408 116 L N -1.775 119.273 121.223 -0.292 0.000 2.940 116 L HA 0.881 5.221 4.340 0.001 0.000 0.270 116 L C -0.490 176.260 176.870 -0.200 0.000 1.030 116 L CA -0.338 54.119 54.840 -0.638 0.000 0.928 116 L CB 1.480 43.073 42.059 -0.777 0.000 1.506 116 L HN 1.102 nan 8.230 nan 0.000 0.405 117 S N -0.386 115.260 115.700 -0.090 0.000 2.478 117 S HA 0.820 5.291 4.470 0.001 0.000 0.312 117 S C -0.403 174.182 174.600 -0.025 0.000 1.094 117 S CA -0.371 57.867 58.200 0.062 0.000 1.081 117 S CB 1.435 64.765 63.200 0.217 0.000 1.007 117 S HN 0.985 nan 8.310 nan 0.000 0.475 118 S N 2.404 118.107 115.700 0.006 0.000 2.565 118 S HA 0.640 5.111 4.470 0.001 0.000 0.290 118 S C 0.296 174.928 174.600 0.054 0.000 1.150 118 S CA -0.639 57.551 58.200 -0.016 0.000 1.058 118 S CB 0.731 63.870 63.200 -0.101 0.000 1.032 118 S HN 1.079 nan 8.310 nan 0.000 0.510 119 S N 3.351 119.062 115.700 0.019 0.000 2.572 119 S HA 0.388 4.859 4.470 0.001 0.000 0.279 119 S C 1.390 176.000 174.600 0.017 0.000 1.341 119 S CA -0.220 57.977 58.200 -0.006 0.000 1.043 119 S CB 0.914 64.069 63.200 -0.075 0.000 0.887 119 S HN 1.005 nan 8.310 nan 0.000 0.516 120 A N 2.447 125.284 122.820 0.028 0.000 2.019 120 A HA -0.087 4.233 4.320 0.001 0.000 0.219 120 A C 2.331 179.925 177.584 0.016 0.000 1.164 120 A CA 1.223 53.288 52.037 0.046 0.000 0.644 120 A CB -0.567 18.459 19.000 0.044 0.000 0.805 120 A HN 0.913 nan 8.150 nan 0.000 0.449 121 R N -0.475 120.013 120.500 -0.020 0.000 2.070 121 R HA -0.061 4.280 4.340 0.001 0.000 0.233 121 R C 2.342 178.592 176.300 -0.084 0.000 1.137 121 R CA 1.369 57.440 56.100 -0.048 0.000 0.945 121 R CB -0.478 29.781 30.300 -0.068 0.000 0.845 121 R HN 0.455 nan 8.270 nan 0.000 0.430 122 A N 1.047 123.798 122.820 -0.115 0.000 2.216 122 A HA -0.092 4.229 4.320 0.001 0.000 0.214 122 A C 1.815 179.234 177.584 -0.274 0.000 1.160 122 A CA 0.706 52.609 52.037 -0.224 0.000 0.725 122 A CB -0.351 18.529 19.000 -0.201 0.000 0.784 122 A HN 0.229 nan 8.150 nan 0.000 0.472 123 R N -0.517 119.900 120.500 -0.139 0.000 2.096 123 R HA -0.211 4.129 4.340 0.001 0.000 0.240 123 R C 2.416 178.624 176.300 -0.153 0.000 1.139 123 R CA 1.857 57.863 56.100 -0.158 0.000 0.952 123 R CB -0.342 30.048 30.300 0.150 0.000 0.854 123 R HN 0.617 nan 8.270 nan 0.000 0.436 124 R N 1.022 121.467 120.500 -0.092 0.000 2.091 124 R HA -0.173 4.167 4.340 0.001 0.000 0.238 124 R C 2.307 178.523 176.300 -0.140 0.000 1.136 124 R CA 1.429 57.490 56.100 -0.065 0.000 0.959 124 R CB -0.349 29.919 30.300 -0.053 0.000 0.856 124 R HN 0.172 nan 8.270 nan 0.000 0.437 125 L N 0.087 121.137 121.223 -0.288 0.000 1.989 125 L HA -0.192 4.149 4.340 0.001 0.000 0.211 125 L C 1.738 178.374 176.870 -0.389 0.000 1.071 125 L CA 1.829 56.436 54.840 -0.387 0.000 0.749 125 L CB -0.906 40.777 42.059 -0.627 0.000 0.890 125 L HN 0.176 nan 8.230 nan 0.000 0.431 126 Y N 0.260 120.353 120.300 -0.345 0.000 2.181 126 Y HA -0.090 4.461 4.550 0.001 0.000 0.288 126 Y C 2.666 178.547 175.900 -0.032 0.000 1.146 126 Y CA 1.295 59.152 58.100 -0.404 0.000 1.164 126 Y CB -1.408 36.486 38.460 -0.943 0.000 0.982 126 Y HN 0.333 nan 8.280 nan 0.000 0.515 127 A N -0.143 122.751 122.820 0.125 0.000 1.933 127 A HA -0.217 4.103 4.320 0.001 0.000 0.218 127 A C 2.453 180.147 177.584 0.183 0.000 1.175 127 A CA 2.075 54.273 52.037 0.269 0.000 0.628 127 A CB -1.148 18.012 19.000 0.266 0.000 0.814 127 A HN 0.494 nan 8.150 nan 0.000 0.444 128 S N -0.447 115.308 115.700 0.092 0.000 2.447 128 S HA -0.105 4.365 4.470 0.001 0.000 0.233 128 S C 1.694 176.354 174.600 0.100 0.000 1.006 128 S CA 1.081 59.322 58.200 0.068 0.000 0.957 128 S CB -0.360 62.845 63.200 0.010 0.000 0.773 128 S HN 0.615 nan 8.310 nan 0.000 0.507 129 R N 0.370 120.970 120.500 0.167 0.000 2.317 129 R HA 0.279 4.620 4.340 0.001 0.000 0.208 129 R C 1.484 177.936 176.300 0.252 0.000 0.914 129 R CA 0.452 56.688 56.100 0.227 0.000 1.060 129 R CB 0.055 30.556 30.300 0.335 0.000 1.015 129 R HN 0.611 nan 8.270 nan 0.000 0.498 130 G N 0.060 109.004 108.800 0.240 0.000 2.179 130 G HA2 -0.218 3.742 3.960 0.001 0.000 0.220 130 G HA3 -0.218 3.742 3.960 0.001 0.000 0.220 130 G C -0.348 174.660 174.900 0.180 0.000 0.990 130 G CA -0.504 44.689 45.100 0.155 0.000 0.646 130 G HN 0.198 nan 8.290 nan 0.000 0.517 131 W N 0.844 122.238 121.300 0.157 0.000 2.190 131 W HA 0.634 5.294 4.660 0.000 0.000 0.330 131 W C 0.935 177.623 176.519 0.281 0.000 1.299 131 W CA -0.262 57.215 57.345 0.220 0.000 1.215 131 W CB 0.434 30.060 29.460 0.277 0.000 1.147 131 W HN 0.085 nan 8.180 nan 0.000 0.563 132 L N 6.120 127.574 121.223 0.386 0.000 2.317 132 L HA 0.426 4.767 4.340 0.001 0.000 0.281 132 L C -1.869 174.948 176.870 -0.088 0.000 1.024 132 L CA -2.297 52.634 54.840 0.152 0.000 0.810 132 L CB 1.293 43.365 42.059 0.022 0.000 1.240 132 L HN 0.077 nan 8.230 nan 0.000 0.427 133 P HA -0.052 nan 4.420 nan 0.000 0.281 133 P C -0.901 175.918 177.300 -0.802 0.000 1.252 133 P CA -0.398 62.045 63.100 -1.094 0.000 0.778 133 P CB 0.825 31.983 31.700 -0.903 0.000 0.895 134 W N 4.669 125.536 121.300 -0.722 0.000 2.266 134 W HA 0.086 4.747 4.660 0.002 0.000 0.317 134 W C 0.158 176.387 176.519 -0.483 0.000 1.310 134 W CA 0.281 57.328 57.345 -0.497 0.000 1.207 134 W CB 0.473 29.736 29.460 -0.330 0.000 1.199 134 W HN 0.660 nan 8.180 nan 0.000 0.544 135 H N 2.478 121.203 119.070 -0.575 0.000 2.729 135 H HA 0.148 4.705 4.556 0.001 0.000 0.263 135 H C 1.408 176.601 175.328 -0.226 0.000 0.961 135 H CA 0.174 56.029 56.048 -0.322 0.000 1.217 135 H CB 0.668 30.248 29.762 -0.303 0.000 1.447 135 H HN 0.417 nan 8.280 nan 0.000 0.496 136 G N 1.598 110.246 108.800 -0.252 0.000 2.588 136 G HA2 0.213 4.174 3.960 0.001 0.000 0.281 136 G HA3 0.213 4.174 3.960 0.001 0.000 0.281 136 G C -2.266 172.804 174.900 0.283 0.000 1.236 136 G CA -1.247 43.901 45.100 0.079 0.000 0.969 136 G HN -0.043 nan 8.290 nan 0.000 0.504 137 P HA 0.173 nan 4.420 nan 0.000 0.271 137 P C 0.195 177.619 177.300 0.206 0.000 1.220 137 P CA 0.037 63.247 63.100 0.185 0.000 0.768 137 P CB 0.837 32.622 31.700 0.141 0.000 0.848 138 T N -0.020 114.598 114.554 0.106 0.000 2.934 138 T HA 0.674 5.024 4.350 0.001 0.000 0.283 138 T C 0.129 174.972 174.700 0.238 0.000 1.005 138 T CA -0.510 61.634 62.100 0.072 0.000 1.041 138 T CB 0.767 69.436 68.868 -0.332 0.000 1.042 138 T HN 0.574 nan 8.240 nan 0.000 0.505 139 S N -0.112 115.831 115.700 0.405 0.000 2.643 139 S HA 0.706 5.177 4.470 0.001 0.000 0.270 139 S C -1.325 173.436 174.600 0.268 0.000 1.166 139 S CA -0.821 57.561 58.200 0.302 0.000 0.815 139 S CB 1.475 64.779 63.200 0.174 0.000 1.139 139 S HN 1.296 nan 8.310 nan 0.000 0.472 140 V N 1.016 121.011 119.914 0.135 0.000 2.789 140 V HA 0.700 4.821 4.120 0.001 0.000 0.311 140 V C -1.371 174.743 176.094 0.033 0.000 1.073 140 V CA -1.027 61.285 62.300 0.020 0.000 0.921 140 V CB 1.694 33.547 31.823 0.050 0.000 1.009 140 V HN 1.025 nan 8.190 nan 0.000 0.426 141 L N 7.164 128.386 121.223 -0.002 0.000 2.375 141 L HA 0.721 5.061 4.340 0.001 0.000 0.276 141 L C 0.567 177.395 176.870 -0.070 0.000 1.162 141 L CA 0.402 55.223 54.840 -0.031 0.000 0.991 141 L CB -0.182 41.854 42.059 -0.038 0.000 1.315 141 L HN 0.854 nan 8.230 nan 0.000 0.431 142 A N 5.775 128.485 122.820 -0.184 0.000 2.280 142 A HA 0.540 4.860 4.320 0.001 0.000 0.268 142 A C -1.444 175.777 177.584 -0.605 0.000 1.111 142 A CA -0.888 50.779 52.037 -0.617 0.000 0.814 142 A CB -0.282 18.355 19.000 -0.606 0.000 1.093 142 A HN 0.661 nan 8.150 nan 0.000 0.498 143 P HA -0.077 nan 4.420 nan 0.000 0.222 143 P C 1.208 178.328 177.300 -0.300 0.000 1.147 143 P CA 1.928 64.733 63.100 -0.490 0.000 0.790 143 P CB 0.016 31.419 31.700 -0.496 0.000 0.780 144 T N -5.091 109.286 114.554 -0.295 0.000 3.129 144 T HA 0.461 4.812 4.350 0.001 0.000 0.251 144 T C 0.934 175.549 174.700 -0.141 0.000 1.117 144 T CA 0.227 62.218 62.100 -0.182 0.000 1.034 144 T CB -0.343 68.429 68.868 -0.159 0.000 0.968 144 T HN 0.262 nan 8.240 nan 0.000 0.526 145 G N 1.485 110.190 108.800 -0.158 0.000 2.434 145 G HA2 0.134 4.095 3.960 0.001 0.000 0.671 145 G HA3 0.134 4.095 3.960 0.001 0.000 0.671 145 G C -3.175 171.672 174.900 -0.089 0.000 1.280 145 G CA -1.120 43.918 45.100 -0.104 0.000 0.975 145 G HN 0.207 nan 8.290 nan 0.000 0.510 146 P HA 0.411 nan 4.420 nan 0.000 0.265 146 P C -0.289 177.010 177.300 -0.003 0.000 1.193 146 P CA -0.078 63.013 63.100 -0.015 0.000 0.765 146 P CB 1.090 32.794 31.700 0.005 0.000 0.823 147 V N 5.058 124.987 119.914 0.025 0.000 2.577 147 V HA 0.328 4.449 4.120 0.001 0.000 0.303 147 V C 0.321 176.471 176.094 0.092 0.000 1.042 147 V CA -0.897 61.431 62.300 0.046 0.000 0.872 147 V CB 1.894 33.743 31.823 0.044 0.000 0.998 147 V HN 0.442 nan 8.190 nan 0.000 0.423 148 R N 2.345 122.899 120.500 0.090 0.000 2.643 148 R HA 0.354 4.695 4.340 0.001 0.000 0.270 148 R C 0.438 176.821 176.300 0.137 0.000 1.061 148 R CA 0.012 56.181 56.100 0.115 0.000 1.107 148 R CB 0.756 31.109 30.300 0.089 0.000 0.999 148 R HN 0.871 nan 8.270 nan 0.000 0.460 149 T N -1.125 113.534 114.554 0.176 0.000 3.427 149 T HA 0.212 4.563 4.350 0.001 0.000 0.306 149 T C -1.595 173.178 174.700 0.122 0.000 1.733 149 T CA -1.367 60.848 62.100 0.191 0.000 1.599 149 T CB 1.067 70.147 68.868 0.353 0.000 0.964 149 T HN 0.310 nan 8.240 nan 0.000 0.701 150 P HA -0.106 nan 4.420 nan 0.000 0.219 150 P C 0.673 178.001 177.300 0.048 0.000 1.146 150 P CA 1.037 64.174 63.100 0.060 0.000 0.808 150 P CB 0.258 31.992 31.700 0.057 0.000 0.779 151 D N 0.079 120.517 120.400 0.063 0.000 2.218 151 D HA -0.114 4.526 4.640 0.001 0.000 0.204 151 D C 1.358 177.684 176.300 0.043 0.000 0.976 151 D CA 0.982 55.017 54.000 0.058 0.000 0.853 151 D CB -0.507 40.337 40.800 0.075 0.000 0.939 151 D HN 0.253 nan 8.370 nan 0.000 0.481 152 D N 0.532 120.946 120.400 0.023 0.000 2.349 152 D HA -0.024 4.616 4.640 0.001 0.000 0.215 152 D C -0.053 176.150 176.300 -0.162 0.000 1.016 152 D CA 0.147 54.104 54.000 -0.072 0.000 0.870 152 D CB 0.119 40.833 40.800 -0.144 0.000 0.917 152 D HN 0.145 nan 8.370 nan 0.000 0.524 153 D N -0.086 120.262 120.400 -0.086 0.000 2.443 153 D HA 0.255 4.896 4.640 0.001 0.000 0.239 153 D C 1.694 177.974 176.300 -0.033 0.000 1.136 153 D CA 0.853 54.816 54.000 -0.061 0.000 0.879 153 D CB 0.979 41.781 40.800 0.003 0.000 1.195 153 D HN 0.207 nan 8.370 nan 0.000 0.443 154 G N 1.440 110.220 108.800 -0.034 0.000 2.179 154 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 154 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 154 G C 1.013 175.922 174.900 0.015 0.000 0.977 154 G CA 1.036 46.131 45.100 -0.009 0.000 0.641 154 G HN 0.661 nan 8.290 nan 0.000 0.533 155 T N -2.572 111.977 114.554 -0.009 0.000 3.001 155 T HA 0.549 4.900 4.350 0.001 0.000 0.251 155 T C 0.814 175.577 174.700 0.105 0.000 1.040 155 T CA 0.666 62.814 62.100 0.081 0.000 0.985 155 T CB 0.726 69.626 68.868 0.053 0.000 1.011 155 T HN 0.622 nan 8.240 nan 0.000 0.509 156 V N 2.414 122.280 119.914 -0.081 0.000 2.498 156 V HA 0.545 4.666 4.120 0.001 0.000 0.279 156 V C -0.721 175.343 176.094 -0.050 0.000 1.048 156 V CA -0.693 61.558 62.300 -0.082 0.000 0.967 156 V CB 0.522 32.096 31.823 -0.416 0.000 0.988 156 V HN 0.339 nan 8.190 nan 0.000 0.473 157 F N 3.347 123.286 119.950 -0.018 0.000 2.546 157 F HA 0.766 5.293 4.527 0.001 0.000 0.320 157 F C 0.045 176.034 175.800 0.316 0.000 1.076 157 F CA -0.758 57.318 58.000 0.127 0.000 0.928 157 F CB 2.240 41.258 39.000 0.030 0.000 1.189 157 F HN 0.378 nan 8.300 nan 0.000 0.465 158 V N 1.151 121.366 119.914 0.503 0.000 2.914 158 V HA 0.771 4.891 4.120 0.001 0.000 0.314 158 V C -1.601 174.508 176.094 0.026 0.000 1.084 158 V CA -0.971 61.514 62.300 0.308 0.000 0.963 158 V CB 2.020 33.967 31.823 0.207 0.000 1.025 158 V HN 0.646 nan 8.190 nan 0.000 0.432 159 L N 5.269 126.255 121.223 -0.395 0.000 2.470 159 L HA 0.631 4.972 4.340 0.001 0.000 0.253 159 L C -2.525 174.139 176.870 -0.343 0.000 1.163 159 L CA -1.678 52.743 54.840 -0.698 0.000 0.932 159 L CB 1.566 42.679 42.059 -1.577 0.000 1.213 159 L HN 0.606 nan 8.230 nan 0.000 0.485 160 P HA 0.100 nan 4.420 nan 0.000 0.268 160 P C -0.729 176.508 177.300 -0.105 0.000 1.205 160 P CA -0.043 62.991 63.100 -0.110 0.000 0.771 160 P CB 0.951 32.607 31.700 -0.073 0.000 0.858 161 I N 3.115 123.648 120.570 -0.063 0.000 2.347 161 I HA 0.096 4.267 4.170 0.001 0.000 0.283 161 I C 0.538 176.639 176.117 -0.026 0.000 1.058 161 I CA -0.131 61.142 61.300 -0.045 0.000 1.202 161 I CB -0.613 37.376 38.000 -0.018 0.000 1.386 161 I HN 0.458 nan 8.210 nan 0.000 0.475 162 D N 4.524 124.907 120.400 -0.029 0.000 2.751 162 D HA -0.207 4.433 4.640 0.001 0.000 0.233 162 D C 0.002 176.299 176.300 -0.005 0.000 1.149 162 D CA 1.020 55.011 54.000 -0.015 0.000 0.682 162 D CB -0.734 40.060 40.800 -0.009 0.000 1.068 162 D HN 0.680 nan 8.370 nan 0.000 0.429 163 I N -3.737 116.828 120.570 -0.009 0.000 3.074 163 I HA 0.591 4.762 4.170 0.001 0.000 0.310 163 I C 0.153 176.269 176.117 -0.002 0.000 1.153 163 I CA -1.064 60.239 61.300 0.005 0.000 0.993 163 I CB 2.378 40.384 38.000 0.009 0.000 1.237 163 I HN -0.093 nan 8.210 nan 0.000 0.443 164 S N 3.848 119.560 115.700 0.021 0.000 2.578 164 S HA 0.819 5.289 4.470 0.001 0.000 0.283 164 S C -0.750 173.850 174.600 -0.001 0.000 1.195 164 S CA -0.663 57.549 58.200 0.020 0.000 1.050 164 S CB 1.419 64.648 63.200 0.049 0.000 1.012 164 S HN 0.648 nan 8.310 nan 0.000 0.511 165 L N 2.137 123.339 121.223 -0.034 0.000 2.482 165 L HA 0.381 4.722 4.340 0.001 0.000 0.269 165 L C -1.080 175.773 176.870 -0.028 0.000 0.967 165 L CA -0.691 54.069 54.840 -0.132 0.000 0.851 165 L CB 2.000 43.976 42.059 -0.139 0.000 1.242 165 L HN 0.723 nan 8.230 nan 0.000 0.404 166 D N 1.958 122.451 120.400 0.155 0.000 2.359 166 D HA 0.025 4.666 4.640 0.001 0.000 0.250 166 D C 1.326 177.513 176.300 -0.188 0.000 1.264 166 D CA -0.107 53.928 54.000 0.058 0.000 0.911 166 D CB 1.265 42.166 40.800 0.167 0.000 1.056 166 D HN 0.631 nan 8.370 nan 0.000 0.499 167 T N -0.176 114.048 114.554 -0.550 0.000 3.155 167 T HA -0.125 4.225 4.350 0.001 0.000 0.264 167 T C 1.468 175.464 174.700 -1.173 0.000 1.160 167 T CA 0.805 62.060 62.100 -1.409 0.000 1.075 167 T CB -0.246 68.029 68.868 -0.989 0.000 0.921 167 T HN 0.250 nan 8.240 nan 0.000 0.533 168 S N -0.074 115.338 115.700 -0.481 0.000 2.535 168 S HA 0.611 5.081 4.470 0.001 0.000 0.214 168 S C 1.037 175.598 174.600 -0.064 0.000 0.980 168 S CA -0.267 57.788 58.200 -0.242 0.000 0.907 168 S CB -0.147 62.989 63.200 -0.107 0.000 0.790 168 S HN 0.745 nan 8.310 nan 0.000 0.510 169 A N 1.612 124.469 122.820 0.061 0.000 2.296 169 A HA 0.499 4.819 4.320 0.001 0.000 0.264 169 A C 0.231 178.124 177.584 0.515 0.000 1.097 169 A CA -0.532 51.680 52.037 0.292 0.000 0.811 169 A CB 0.090 19.342 19.000 0.419 0.000 1.072 169 A HN 0.578 nan 8.150 nan 0.000 0.495 170 E N -0.974 119.450 120.200 0.374 0.000 2.383 170 E HA 0.371 4.722 4.350 0.001 0.000 0.264 170 E C -1.464 175.366 176.600 0.384 0.000 1.050 170 E CA -0.323 56.292 56.400 0.358 0.000 0.896 170 E CB 0.548 30.364 29.700 0.194 0.000 0.982 170 E HN 0.429 nan 8.360 nan 0.000 0.424 171 L N 5.127 126.462 121.223 0.186 0.000 2.404 171 L HA 0.402 4.742 4.340 0.001 0.000 0.272 171 L C -1.296 175.666 176.870 0.152 0.000 0.980 171 L CA -0.307 54.497 54.840 -0.061 0.000 0.836 171 L CB 1.507 43.045 42.059 -0.867 0.000 1.238 171 L HN 0.713 nan 8.230 nan 0.000 0.408 172 M N 6.237 125.917 119.600 0.133 0.000 2.125 172 M HA 0.478 4.958 4.480 0.001 0.000 0.321 172 M C -0.401 175.865 176.300 -0.057 0.000 0.983 172 M CA -0.575 54.790 55.300 0.107 0.000 0.934 172 M CB 0.745 33.381 32.600 0.060 0.000 1.542 172 M HN 0.859 nan 8.290 nan 0.000 0.424 173 C N 2.398 121.518 119.300 -0.300 0.000 2.480 173 C HA 0.746 5.206 4.460 0.001 0.000 0.358 173 C C 0.087 174.844 174.990 -0.389 0.000 1.309 173 C CA -0.743 57.895 59.018 -0.632 0.000 2.465 173 C CB 0.364 27.179 27.740 -1.541 0.000 2.379 173 C HN 0.852 nan 8.230 nan 0.000 0.642 174 D N 0.017 120.199 120.400 -0.363 0.000 2.387 174 D HA 0.180 4.820 4.640 0.001 0.000 0.251 174 D C -0.300 175.897 176.300 -0.172 0.000 1.141 174 D CA -0.763 53.122 54.000 -0.192 0.000 0.987 174 D CB 0.357 41.066 40.800 -0.151 0.000 1.116 174 D HN 0.902 nan 8.370 nan 0.000 0.491 175 W N 1.196 122.346 121.300 -0.250 0.000 2.251 175 W HA 0.345 5.004 4.660 -0.001 0.000 0.329 175 W C -0.182 176.205 176.519 -0.221 0.000 1.234 175 W CA -0.469 56.741 57.345 -0.224 0.000 1.228 175 W CB 0.804 30.175 29.460 -0.148 0.000 1.135 175 W HN 0.652 nan 8.180 nan 0.000 0.576 176 R N 3.242 123.080 120.500 -1.104 0.000 2.712 176 R HA 0.647 4.988 4.340 0.001 0.000 0.272 176 R C -1.353 174.260 176.300 -1.145 0.000 1.032 176 R CA -0.979 54.569 56.100 -0.919 0.000 0.874 176 R CB 0.459 30.381 30.300 -0.629 0.000 1.256 176 R HN 0.420 nan 8.270 nan 0.000 0.468 177 A N 0.920 123.385 122.820 -0.591 0.000 2.406 177 A HA 0.569 4.889 4.320 0.001 0.000 0.243 177 A C 1.122 178.577 177.584 -0.216 0.000 1.082 177 A CA 0.924 52.732 52.037 -0.381 0.000 0.786 177 A CB -0.639 18.264 19.000 -0.163 0.000 1.029 177 A HN 1.556 nan 8.150 nan 0.000 0.495 178 G N 0.814 109.506 108.800 -0.181 0.000 2.547 178 G HA2 -0.190 3.771 3.960 0.001 0.000 0.271 178 G HA3 -0.190 3.771 3.960 0.001 0.000 0.271 178 G C -0.437 174.425 174.900 -0.063 0.000 1.209 178 G CA 0.275 45.323 45.100 -0.086 0.000 0.959 178 G HN 0.962 nan 8.290 nan 0.000 0.563 179 D N 1.339 121.770 120.400 0.052 0.000 2.371 179 D HA 0.313 4.954 4.640 0.001 0.000 0.256 179 D C 1.798 178.034 176.300 -0.108 0.000 1.193 179 D CA 0.495 54.516 54.000 0.034 0.000 0.881 179 D CB 1.390 42.257 40.800 0.111 0.000 1.143 179 D HN 1.003 nan 8.370 nan 0.000 0.473 180 V N 0.430 120.226 119.914 -0.197 0.000 2.719 180 V HA 0.078 4.198 4.120 0.001 0.000 0.252 180 V C 0.555 176.306 176.094 -0.572 0.000 1.065 180 V CA 0.434 62.455 62.300 -0.464 0.000 1.086 180 V CB -0.625 30.929 31.823 -0.448 0.000 0.700 180 V HN 0.327 nan 8.190 nan 0.000 0.467 181 W N 0.000 121.217 121.300 -0.138 0.000 2.388 181 W HA 0.000 4.662 4.660 0.003 0.000 0.303 181 W CA 0.000 57.313 57.345 -0.053 0.000 1.226 181 W CB 0.000 29.486 29.460 0.043 0.000 1.126 181 W HN 0.000 nan 8.180 nan 0.000 0.535