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 1rrg_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNIFANLFKG LFGKKEMRIL MVGLDAAGKT TILYKLKLGE IVTTIPTIGF DATA SEQUENCE NVETVEYKNI SFTVWDVGGX XXIRPLWRHY FQNTQGLIFV VDSNDRERVN DATA SEQUENCE EAREELMRML AEDELRDAVL LVFANKQDLP NAMNAAEITD KLGLHSLRHR DATA SEQUENCE NWYIQATCAT SGDGLYEGLD WLSNQLRNQK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.996 174.900 0.160 0.000 0.946 2 G CA 0.000 45.239 45.100 0.231 0.000 0.502 3 N N 1.489 120.229 118.700 0.068 0.000 2.142 3 N HA -0.065 4.677 4.740 0.003 0.000 0.186 3 N C 2.521 178.064 175.510 0.054 0.000 1.023 3 N CA 2.264 55.351 53.050 0.061 0.000 0.852 3 N CB -0.418 38.089 38.487 0.034 0.000 0.998 3 N HN 0.665 nan 8.380 nan 0.000 0.424 4 I N -2.811 117.736 120.570 -0.039 0.000 2.335 4 I HA -0.170 4.002 4.170 0.003 0.000 0.251 4 I C 1.214 177.306 176.117 -0.042 0.000 1.129 4 I CA 1.301 62.534 61.300 -0.112 0.000 1.402 4 I CB -0.601 37.201 38.000 -0.330 0.000 1.069 4 I HN -0.101 nan 8.210 nan 0.000 0.424 5 F N 1.836 121.863 119.950 0.129 0.000 2.293 5 F HA 0.178 4.708 4.527 0.004 0.000 0.297 5 F C 2.783 178.689 175.800 0.177 0.000 1.089 5 F CA 0.941 59.022 58.000 0.136 0.000 1.377 5 F CB -0.755 38.316 39.000 0.119 0.000 1.051 5 F HN 0.083 nan 8.300 nan 0.000 0.511 6 A N 0.487 123.490 122.820 0.305 0.000 1.873 6 A HA -0.175 4.147 4.320 0.003 0.000 0.215 6 A C 2.122 179.980 177.584 0.456 0.000 1.186 6 A CA 1.794 54.035 52.037 0.340 0.000 0.616 6 A CB -0.815 18.297 19.000 0.187 0.000 0.823 6 A HN 0.296 nan 8.150 nan 0.000 0.442 7 N N 0.249 119.101 118.700 0.253 0.000 2.205 7 N HA -0.135 4.607 4.740 0.003 0.000 0.186 7 N C 1.619 177.131 175.510 0.004 0.000 1.015 7 N CA 1.112 54.243 53.050 0.136 0.000 0.862 7 N CB -0.593 37.944 38.487 0.084 0.000 0.986 7 N HN 0.516 nan 8.380 nan 0.000 0.429 8 L N -0.366 120.825 121.223 -0.052 0.000 1.971 8 L HA -0.203 4.139 4.340 0.003 0.000 0.215 8 L C 1.702 178.303 176.870 -0.448 0.000 1.072 8 L CA 1.533 56.175 54.840 -0.331 0.000 0.758 8 L CB -0.349 41.367 42.059 -0.572 0.000 0.889 8 L HN 0.081 nan 8.230 nan 0.000 0.433 9 F N -0.528 119.443 119.950 0.034 0.000 2.558 9 F HA -0.086 4.443 4.527 0.004 0.000 0.298 9 F C 2.249 177.626 175.800 -0.705 0.000 1.119 9 F CA 0.453 58.401 58.000 -0.086 0.000 1.451 9 F CB -0.542 38.619 39.000 0.268 0.000 1.091 9 F HN -0.065 nan 8.300 nan 0.000 0.563 10 K N 0.532 120.506 120.400 -0.710 0.000 2.044 10 K HA -0.269 4.053 4.320 0.003 0.000 0.224 10 K C 2.475 178.475 176.600 -1.000 0.000 1.056 10 K CA 1.789 57.307 56.287 -1.281 0.000 0.962 10 K CB -1.139 31.181 32.500 -0.300 0.000 0.730 10 K HN 0.402 nan 8.250 nan 0.000 0.453 11 G N 0.923 109.449 108.800 -0.456 0.000 2.503 11 G HA2 -0.245 3.717 3.960 0.003 0.000 0.221 11 G HA3 -0.245 3.717 3.960 0.003 0.000 0.221 11 G C 1.133 175.896 174.900 -0.229 0.000 1.131 11 G CA 1.014 45.958 45.100 -0.260 0.000 0.756 11 G HN 0.125 nan 8.290 nan 0.000 0.572 12 L N 0.601 121.658 121.223 -0.276 0.000 2.675 12 L HA 0.233 4.575 4.340 0.003 0.000 0.238 12 L C 0.384 177.308 176.870 0.090 0.000 1.155 12 L CA 0.000 54.792 54.840 -0.081 0.000 0.881 12 L CB -0.618 41.452 42.059 0.018 0.000 1.008 12 L HN 0.021 nan 8.230 nan 0.000 0.443 13 F N 0.480 120.436 119.950 0.009 0.000 2.659 13 F HA 0.365 4.894 4.527 0.003 0.000 0.360 13 F C 1.424 177.207 175.800 -0.028 0.000 1.218 13 F CA -1.112 56.872 58.000 -0.027 0.000 1.317 13 F CB -1.482 37.484 39.000 -0.055 0.000 1.697 13 F HN -0.010 nan 8.300 nan 0.000 0.637 14 G N 1.526 110.418 108.800 0.154 0.000 2.630 14 G HA2 0.232 4.193 3.960 0.003 0.000 0.223 14 G HA3 0.232 4.193 3.960 0.003 0.000 0.223 14 G C 0.915 175.846 174.900 0.052 0.000 1.434 14 G CA -0.390 44.756 45.100 0.076 0.000 1.057 14 G HN 0.444 nan 8.290 nan 0.000 0.570 15 K N -0.468 119.948 120.400 0.027 0.000 2.353 15 K HA 0.176 4.498 4.320 0.003 0.000 0.195 15 K C 0.573 177.178 176.600 0.009 0.000 1.031 15 K CA -0.171 56.122 56.287 0.010 0.000 1.079 15 K CB 0.015 32.517 32.500 0.005 0.000 0.857 15 K HN 0.390 nan 8.250 nan 0.000 0.535 16 K N 2.368 122.779 120.400 0.017 0.000 2.472 16 K HA -0.057 4.264 4.320 0.003 0.000 0.280 16 K C -0.601 176.005 176.600 0.010 0.000 1.028 16 K CA -0.066 56.229 56.287 0.014 0.000 1.045 16 K CB 0.608 33.117 32.500 0.015 0.000 0.902 16 K HN 0.189 nan 8.250 nan 0.000 0.478 17 E N 5.565 125.770 120.200 0.008 0.000 2.166 17 E HA 0.047 4.398 4.350 0.003 0.000 0.279 17 E C -0.771 175.828 176.600 -0.000 0.000 1.095 17 E CA -0.113 56.290 56.400 0.005 0.000 0.888 17 E CB 0.564 30.274 29.700 0.016 0.000 1.041 17 E HN 0.564 nan 8.360 nan 0.000 0.414 18 M N 3.784 123.373 119.600 -0.018 0.000 2.796 18 M HA 0.505 4.987 4.480 0.003 0.000 0.303 18 M C -0.463 175.792 176.300 -0.075 0.000 1.240 18 M CA -1.043 54.233 55.300 -0.041 0.000 0.831 18 M CB 2.396 34.964 32.600 -0.053 0.000 1.750 18 M HN 0.500 nan 8.290 nan 0.000 0.484 19 R N 1.016 121.454 120.500 -0.102 0.000 2.535 19 R HA 0.611 4.953 4.340 0.003 0.000 0.274 19 R C -2.368 173.812 176.300 -0.200 0.000 1.090 19 R CA -0.448 55.568 56.100 -0.140 0.000 0.930 19 R CB 1.340 31.618 30.300 -0.036 0.000 1.223 19 R HN 0.729 nan 8.270 nan 0.000 0.441 20 I N 5.117 125.477 120.570 -0.350 0.000 2.362 20 I HA 0.301 4.473 4.170 0.003 0.000 0.289 20 I C -0.402 175.583 176.117 -0.220 0.000 0.994 20 I CA -0.879 60.218 61.300 -0.338 0.000 1.158 20 I CB 1.791 39.417 38.000 -0.623 0.000 1.315 20 I HN 0.503 nan 8.210 nan 0.000 0.451 21 L N 7.392 128.517 121.223 -0.164 0.000 2.257 21 L HA 0.500 4.842 4.340 0.003 0.000 0.290 21 L C -0.455 176.294 176.870 -0.202 0.000 1.044 21 L CA -0.297 54.409 54.840 -0.224 0.000 0.810 21 L CB 1.064 42.984 42.059 -0.231 0.000 1.193 21 L HN 0.645 nan 8.230 nan 0.000 0.425 22 M N 6.938 126.406 119.600 -0.220 0.000 2.114 22 M HA 0.499 4.981 4.480 0.003 0.000 0.332 22 M C -1.143 174.962 176.300 -0.325 0.000 1.014 22 M CA -0.619 54.581 55.300 -0.167 0.000 0.956 22 M CB 1.176 33.757 32.600 -0.031 0.000 1.551 22 M HN 0.435 nan 8.290 nan 0.000 0.427 23 V N 1.778 121.476 119.914 -0.360 0.000 3.167 23 V HA 1.139 5.260 4.120 0.003 0.000 0.310 23 V C -0.381 175.292 176.094 -0.701 0.000 1.207 23 V CA -0.229 61.781 62.300 -0.483 0.000 1.059 23 V CB 1.506 33.035 31.823 -0.489 0.000 1.079 23 V HN 0.998 nan 8.190 nan 0.000 0.446 24 G N 0.016 108.435 108.800 -0.634 0.000 2.339 24 G HA2 0.476 4.438 3.960 0.003 0.000 0.302 24 G HA3 0.476 4.438 3.960 0.003 0.000 0.302 24 G C -1.607 173.127 174.900 -0.277 0.000 1.425 24 G CA -0.831 43.783 45.100 -0.810 0.000 0.899 24 G HN 0.966 nan 8.290 nan 0.000 0.619 25 L N 1.741 122.880 121.223 -0.141 0.000 2.489 25 L HA 0.184 4.525 4.340 0.003 0.000 0.285 25 L C 1.271 178.124 176.870 -0.029 0.000 1.259 25 L CA -0.175 54.656 54.840 -0.014 0.000 0.828 25 L CB 0.074 42.150 42.059 0.028 0.000 1.094 25 L HN 0.774 nan 8.230 nan 0.000 0.524 26 D N 1.362 121.769 120.400 0.012 0.000 2.399 26 D HA 0.226 4.868 4.640 0.003 0.000 0.241 26 D C 0.655 176.951 176.300 -0.006 0.000 1.133 26 D CA 0.414 54.417 54.000 0.006 0.000 0.890 26 D CB 0.802 41.619 40.800 0.028 0.000 1.201 26 D HN 0.811 nan 8.370 nan 0.000 0.432 27 A N 0.830 123.640 122.820 -0.015 0.000 3.201 27 A HA -0.190 4.132 4.320 0.003 0.000 0.260 27 A C 1.645 179.215 177.584 -0.024 0.000 1.222 27 A CA 1.363 53.390 52.037 -0.017 0.000 1.124 27 A CB -2.103 16.894 19.000 -0.006 0.000 1.155 27 A HN 1.182 nan 8.150 nan 0.000 0.924 28 A N -1.256 121.540 122.820 -0.040 0.000 1.930 28 A HA 0.428 4.750 4.320 0.003 0.000 0.217 28 A C 2.604 180.163 177.584 -0.043 0.000 1.175 28 A CA 2.388 54.395 52.037 -0.048 0.000 0.627 28 A CB -0.512 18.430 19.000 -0.096 0.000 0.815 28 A HN 2.737 nan 8.150 nan 0.000 0.443 29 G N -1.653 107.118 108.800 -0.048 0.000 2.155 29 G HA2 -0.130 3.832 3.960 0.003 0.000 0.130 29 G HA3 -0.130 3.832 3.960 0.003 0.000 0.130 29 G C 0.706 175.575 174.900 -0.052 0.000 1.027 29 G CA 0.445 45.517 45.100 -0.047 0.000 0.705 29 G HN 0.416 nan 8.290 nan 0.000 0.496 30 K N -0.031 120.334 120.400 -0.057 0.000 2.057 30 K HA -0.036 4.285 4.320 0.003 0.000 0.207 30 K C 2.414 178.980 176.600 -0.056 0.000 1.049 30 K CA 1.789 58.041 56.287 -0.058 0.000 0.931 30 K CB -0.219 32.230 32.500 -0.085 0.000 0.714 30 K HN 0.284 nan 8.250 nan 0.000 0.440 31 T N 0.695 115.218 114.554 -0.052 0.000 2.904 31 T HA -0.078 4.274 4.350 0.003 0.000 0.267 31 T C 1.915 176.600 174.700 -0.026 0.000 1.059 31 T CA 1.458 63.529 62.100 -0.048 0.000 1.137 31 T CB -0.207 68.626 68.868 -0.059 0.000 0.879 31 T HN 0.243 nan 8.240 nan 0.000 0.467 32 T N 2.098 116.637 114.554 -0.025 0.000 2.857 32 T HA 0.114 4.466 4.350 0.003 0.000 0.266 32 T C 1.974 176.664 174.700 -0.017 0.000 1.048 32 T CA 0.673 62.778 62.100 0.008 0.000 1.139 32 T CB -0.302 68.559 68.868 -0.013 0.000 0.874 32 T HN 0.316 nan 8.240 nan 0.000 0.455 33 I N 0.817 121.343 120.570 -0.073 0.000 2.179 33 I HA -0.139 4.033 4.170 0.003 0.000 0.242 33 I C 2.318 178.331 176.117 -0.173 0.000 1.088 33 I CA 1.207 62.423 61.300 -0.140 0.000 1.357 33 I CB -0.406 37.523 38.000 -0.118 0.000 1.051 33 I HN 0.195 nan 8.210 nan 0.000 0.409 34 L N -0.500 120.642 121.223 -0.134 0.000 2.043 34 L HA -0.288 4.054 4.340 0.003 0.000 0.212 34 L C 2.698 179.502 176.870 -0.110 0.000 1.075 34 L CA 1.646 56.381 54.840 -0.176 0.000 0.752 34 L CB -0.712 41.282 42.059 -0.107 0.000 0.891 34 L HN 0.298 nan 8.230 nan 0.000 0.432 35 Y N 0.591 120.794 120.300 -0.162 0.000 2.314 35 Y HA -0.158 4.395 4.550 0.004 0.000 0.293 35 Y C 2.526 178.350 175.900 -0.126 0.000 1.129 35 Y CA 1.179 59.204 58.100 -0.124 0.000 1.201 35 Y CB -0.012 38.396 38.460 -0.088 0.000 0.999 35 Y HN -0.056 nan 8.280 nan 0.000 0.541 36 K N 0.438 120.738 120.400 -0.167 0.000 2.097 36 K HA -0.065 4.257 4.320 0.003 0.000 0.205 36 K C 2.083 178.523 176.600 -0.266 0.000 1.050 36 K CA 1.175 57.332 56.287 -0.217 0.000 0.938 36 K CB -0.689 31.716 32.500 -0.158 0.000 0.718 36 K HN 0.407 nan 8.250 nan 0.000 0.442 37 L N 0.693 121.674 121.223 -0.402 0.000 2.187 37 L HA -0.134 4.208 4.340 0.003 0.000 0.213 37 L C 0.640 177.389 176.870 -0.201 0.000 1.100 37 L CA 0.823 55.364 54.840 -0.499 0.000 0.765 37 L CB -0.571 41.124 42.059 -0.606 0.000 0.904 37 L HN 0.213 nan 8.230 nan 0.000 0.437 38 K N -0.639 119.629 120.400 -0.221 0.000 3.077 38 K HA -0.214 4.108 4.320 0.003 0.000 0.264 38 K C 0.503 177.016 176.600 -0.145 0.000 1.008 38 K CA 0.007 56.191 56.287 -0.172 0.000 0.740 38 K CB -1.102 31.323 32.500 -0.125 0.000 1.273 38 K HN 0.090 nan 8.250 nan 0.000 0.477 39 L N -0.735 120.371 121.223 -0.196 0.000 2.567 39 L HA 0.215 4.557 4.340 0.003 0.000 0.225 39 L C 1.188 177.975 176.870 -0.139 0.000 1.119 39 L CA 1.547 56.233 54.840 -0.257 0.000 0.871 39 L CB 0.669 42.546 42.059 -0.304 0.000 1.036 39 L HN 0.549 nan 8.230 nan 0.000 0.459 40 G N -1.518 107.238 108.800 -0.074 0.000 2.343 40 G HA2 0.042 4.004 3.960 0.003 0.000 0.289 40 G HA3 0.042 4.004 3.960 0.003 0.000 0.289 40 G C -1.230 173.677 174.900 0.012 0.000 1.295 40 G CA -0.904 44.194 45.100 -0.004 0.000 0.869 40 G HN -0.118 nan 8.290 nan 0.000 0.522 41 E N -0.451 119.769 120.200 0.034 0.000 2.354 41 E HA 0.382 4.734 4.350 0.003 0.000 0.269 41 E C -0.075 176.546 176.600 0.034 0.000 1.036 41 E CA -0.239 56.187 56.400 0.042 0.000 0.876 41 E CB 1.374 31.096 29.700 0.037 0.000 1.009 41 E HN 0.317 nan 8.360 nan 0.000 0.416 42 I N 4.102 124.692 120.570 0.033 0.000 2.291 42 I HA 0.067 4.239 4.170 0.003 0.000 0.292 42 I C -0.001 176.116 176.117 -0.001 0.000 1.064 42 I CA -0.555 60.752 61.300 0.011 0.000 1.269 42 I CB 0.399 38.398 38.000 -0.002 0.000 1.418 42 I HN 0.187 nan 8.210 nan 0.000 0.485 43 V N 2.936 122.852 119.914 0.004 0.000 2.394 43 V HA 0.504 4.626 4.120 0.003 0.000 0.282 43 V C 0.192 176.277 176.094 -0.015 0.000 1.031 43 V CA -0.093 62.205 62.300 -0.002 0.000 0.881 43 V CB 1.429 33.257 31.823 0.009 0.000 0.982 43 V HN 0.619 nan 8.190 nan 0.000 0.451 44 T N 5.476 120.015 114.554 -0.026 0.000 2.806 44 T HA 0.633 4.985 4.350 0.003 0.000 0.290 44 T C 0.320 174.997 174.700 -0.038 0.000 0.966 44 T CA 0.155 62.230 62.100 -0.042 0.000 1.060 44 T CB 1.051 69.891 68.868 -0.046 0.000 0.927 44 T HN 1.172 nan 8.240 nan 0.000 0.485 45 T N -0.105 114.416 114.554 -0.056 0.000 2.907 45 T HA 0.762 5.114 4.350 0.003 0.000 0.290 45 T C -0.429 174.222 174.700 -0.082 0.000 1.066 45 T CA -0.963 61.112 62.100 -0.042 0.000 1.012 45 T CB 1.168 70.028 68.868 -0.013 0.000 1.184 45 T HN 0.469 nan 8.240 nan 0.000 0.522 46 I N 1.848 122.388 120.570 -0.049 0.000 2.796 46 I HA 0.254 4.425 4.170 0.003 0.000 0.279 46 I C -2.079 174.045 176.117 0.012 0.000 1.289 46 I CA -2.056 59.214 61.300 -0.051 0.000 1.021 46 I CB 1.558 39.548 38.000 -0.017 0.000 1.414 46 I HN 0.461 nan 8.210 nan 0.000 0.562 47 P HA -0.125 nan 4.420 nan 0.000 0.216 47 P C 0.315 177.694 177.300 0.132 0.000 1.154 47 P CA 1.616 64.789 63.100 0.122 0.000 0.865 47 P CB 0.237 32.085 31.700 0.247 0.000 0.789 48 T N -1.305 113.366 114.554 0.194 0.000 2.896 48 T HA 0.479 4.831 4.350 0.003 0.000 0.297 48 T C -0.068 174.715 174.700 0.137 0.000 1.108 48 T CA -0.839 61.347 62.100 0.142 0.000 1.004 48 T CB 1.341 70.290 68.868 0.136 0.000 1.159 48 T HN -0.035 nan 8.240 nan 0.000 0.499 49 I N 0.115 120.735 120.570 0.083 0.000 2.815 49 I HA 0.428 4.600 4.170 0.003 0.000 0.291 49 I C 1.303 177.482 176.117 0.103 0.000 1.209 49 I CA 0.682 62.026 61.300 0.072 0.000 1.431 49 I CB -0.246 37.779 38.000 0.041 0.000 1.351 49 I HN 0.895 nan 8.210 nan 0.000 0.585 50 G N 4.585 113.445 108.800 0.099 0.000 2.284 50 G HA2 -0.334 3.628 3.960 0.003 0.000 0.261 50 G HA3 -0.334 3.628 3.960 0.003 0.000 0.261 50 G C 0.033 175.058 174.900 0.208 0.000 0.997 50 G CA 0.391 45.564 45.100 0.122 0.000 0.621 50 G HN 0.786 nan 8.290 nan 0.000 0.534 51 F N 3.102 123.061 119.950 0.015 0.000 2.303 51 F HA 0.637 5.161 4.527 -0.005 0.000 0.368 51 F C -0.263 175.526 175.800 -0.018 0.000 1.105 51 F CA -2.388 55.608 58.000 -0.005 0.000 1.153 51 F CB 0.222 39.222 39.000 0.000 0.000 1.362 51 F HN -0.021 nan 8.300 nan 0.000 0.511 52 N N 4.400 122.953 118.700 -0.245 0.000 2.426 52 N HA 0.457 5.199 4.740 0.003 0.000 0.275 52 N C -1.097 174.154 175.510 -0.431 0.000 1.019 52 N CA -0.255 52.628 53.050 -0.279 0.000 0.941 52 N CB 2.036 40.463 38.487 -0.099 0.000 1.123 52 N HN 0.200 nan 8.380 nan 0.000 0.486 53 V N 1.580 121.250 119.914 -0.406 0.000 2.588 53 V HA 0.368 4.490 4.120 0.003 0.000 0.304 53 V C 0.012 176.025 176.094 -0.134 0.000 1.042 53 V CA -0.862 61.256 62.300 -0.304 0.000 0.877 53 V CB 1.928 33.502 31.823 -0.416 0.000 0.996 53 V HN 0.522 nan 8.190 nan 0.000 0.425 54 E N 2.001 122.158 120.200 -0.072 0.000 2.204 54 E HA 0.708 5.060 4.350 0.003 0.000 0.276 54 E C -0.870 175.718 176.600 -0.021 0.000 0.974 54 E CA -0.548 55.826 56.400 -0.044 0.000 0.815 54 E CB 2.082 31.758 29.700 -0.040 0.000 1.119 54 E HN 0.682 nan 8.360 nan 0.000 0.393 55 T N 1.353 115.908 114.554 0.001 0.000 2.971 55 T HA 0.351 4.703 4.350 0.003 0.000 0.304 55 T C -0.905 173.825 174.700 0.050 0.000 1.038 55 T CA -0.567 61.552 62.100 0.033 0.000 1.007 55 T CB 1.484 70.375 68.868 0.038 0.000 1.055 55 T HN 0.122 nan 8.240 nan 0.000 0.451 56 V N 3.148 123.117 119.914 0.091 0.000 2.555 56 V HA 0.538 4.660 4.120 0.003 0.000 0.302 56 V C -0.455 175.737 176.094 0.163 0.000 1.038 56 V CA -0.763 61.593 62.300 0.094 0.000 0.887 56 V CB 1.998 33.844 31.823 0.039 0.000 0.991 56 V HN 0.859 nan 8.190 nan 0.000 0.434 57 E N 2.755 123.038 120.200 0.138 0.000 2.234 57 E HA 0.330 4.681 4.350 0.003 0.000 0.266 57 E C -0.964 175.761 176.600 0.208 0.000 0.877 57 E CA -0.575 55.914 56.400 0.147 0.000 0.758 57 E CB 2.561 32.312 29.700 0.085 0.000 1.170 57 E HN 0.652 nan 8.360 nan 0.000 0.415 58 Y N 3.202 123.529 120.300 0.045 0.000 2.344 58 Y HA 0.172 4.723 4.550 0.002 0.000 0.261 58 Y C 1.084 176.913 175.900 -0.117 0.000 1.080 58 Y CA 1.079 59.184 58.100 0.008 0.000 1.151 58 Y CB 0.255 38.775 38.460 0.100 0.000 1.059 58 Y HN 0.286 nan 8.280 nan 0.000 0.490 59 K N -0.077 120.112 120.400 -0.351 0.000 2.847 59 K HA 0.149 4.471 4.320 0.003 0.000 0.251 59 K C 0.873 177.333 176.600 -0.233 0.000 1.299 59 K CA 0.827 56.825 56.287 -0.481 0.000 0.926 59 K CB -1.045 30.841 32.500 -1.024 0.000 1.824 59 K HN 0.369 nan 8.250 nan 0.000 0.388 60 N N 0.664 119.241 118.700 -0.205 0.000 2.327 60 N HA 0.252 4.993 4.740 0.003 0.000 0.231 60 N C -0.472 175.016 175.510 -0.036 0.000 1.130 60 N CA 0.070 53.077 53.050 -0.072 0.000 0.845 60 N CB 0.143 38.617 38.487 -0.021 0.000 1.073 60 N HN 0.090 nan 8.380 nan 0.000 0.496 61 I N 0.018 120.562 120.570 -0.043 0.000 2.478 61 I HA 0.276 4.448 4.170 0.003 0.000 0.287 61 I C -0.686 175.384 176.117 -0.079 0.000 1.042 61 I CA -0.669 60.579 61.300 -0.086 0.000 1.067 61 I CB 1.982 39.932 38.000 -0.084 0.000 1.233 61 I HN -0.067 nan 8.210 nan 0.000 0.431 62 S N 5.811 121.422 115.700 -0.148 0.000 2.456 62 S HA 0.537 5.008 4.470 0.003 0.000 0.316 62 S C -0.657 173.831 174.600 -0.187 0.000 1.089 62 S CA -0.411 57.747 58.200 -0.070 0.000 1.101 62 S CB 0.595 63.785 63.200 -0.016 0.000 0.995 62 S HN 0.269 nan 8.310 nan 0.000 0.468 63 F N 2.465 122.369 119.950 -0.077 0.000 2.350 63 F HA 0.279 4.807 4.527 0.002 0.000 0.365 63 F C 0.989 176.728 175.800 -0.102 0.000 1.122 63 F CA -0.266 57.669 58.000 -0.109 0.000 1.139 63 F CB 0.854 39.782 39.000 -0.120 0.000 1.220 63 F HN 0.313 nan 8.300 nan 0.000 0.499 64 T N 4.151 118.696 114.554 -0.014 0.000 2.767 64 T HA 0.579 4.930 4.350 0.003 0.000 0.284 64 T C -0.305 174.300 174.700 -0.157 0.000 0.973 64 T CA -0.513 61.539 62.100 -0.080 0.000 0.996 64 T CB 1.131 69.912 68.868 -0.145 0.000 0.927 64 T HN 0.156 nan 8.240 nan 0.000 0.456 65 V N 4.383 124.235 119.914 -0.104 0.000 2.680 65 V HA 0.874 4.995 4.120 0.003 0.000 0.309 65 V C -1.022 175.058 176.094 -0.025 0.000 1.052 65 V CA -0.903 61.307 62.300 -0.150 0.000 0.908 65 V CB 1.690 33.463 31.823 -0.083 0.000 1.001 65 V HN 1.046 nan 8.190 nan 0.000 0.431 66 W N 1.736 122.927 121.300 -0.182 0.000 3.298 66 W HA 0.660 5.327 4.660 0.012 0.000 0.302 66 W C -1.732 174.708 176.519 -0.132 0.000 1.255 66 W CA -0.956 56.281 57.345 -0.180 0.000 1.196 66 W CB 0.416 29.744 29.460 -0.220 0.000 1.364 66 W HN 0.433 nan 8.180 nan 0.000 0.566 67 D N 2.052 122.612 120.400 0.266 0.000 2.304 67 D HA 0.442 5.084 4.640 0.003 0.000 0.247 67 D C 0.477 176.959 176.300 0.304 0.000 1.089 67 D CA -0.078 54.023 54.000 0.170 0.000 0.910 67 D CB 1.761 42.634 40.800 0.121 0.000 1.199 67 D HN 0.539 nan 8.370 nan 0.000 0.426 68 V N -2.498 117.540 119.914 0.206 0.000 3.240 68 V HA 0.876 4.998 4.120 0.003 0.000 0.306 68 V C 0.722 176.970 176.094 0.257 0.000 1.227 68 V CA -0.614 61.864 62.300 0.297 0.000 1.047 68 V CB 0.820 32.817 31.823 0.290 0.000 1.203 68 V HN 0.765 nan 8.190 nan 0.000 0.471 69 G N -0.654 108.322 108.800 0.293 0.000 2.367 69 G HA2 0.387 4.348 3.960 0.003 0.000 0.295 69 G HA3 0.387 4.348 3.960 0.003 0.000 0.295 69 G C 0.334 175.337 174.900 0.171 0.000 1.019 69 G CA 0.572 45.802 45.100 0.217 0.000 1.224 69 G HN 2.264 nan 8.290 nan 0.000 0.510 75 R N 1.757 121.618 120.500 -1.065 0.000 2.825 75 R HA 0.364 4.706 4.340 0.003 0.000 0.274 75 R C -2.553 173.373 176.300 -0.625 0.000 1.026 75 R CA -0.985 54.525 56.100 -0.983 0.000 0.867 75 R CB 1.769 31.084 30.300 -1.642 0.000 1.268 75 R HN 0.273 nan 8.270 nan 0.000 0.491 76 P HA -0.101 nan 4.420 nan 0.000 0.218 76 P C 1.068 178.257 177.300 -0.186 0.000 1.149 76 P CA 0.647 63.608 63.100 -0.232 0.000 0.817 76 P CB 0.226 31.819 31.700 -0.179 0.000 0.785 77 L N -2.033 119.060 121.223 -0.216 0.000 2.240 77 L HA 0.022 4.363 4.340 0.003 0.000 0.211 77 L C 1.581 178.510 176.870 0.097 0.000 1.106 77 L CA 1.420 56.222 54.840 -0.064 0.000 0.793 77 L CB -1.071 40.976 42.059 -0.021 0.000 0.927 77 L HN -0.072 nan 8.230 nan 0.000 0.446 78 W N 0.260 121.363 121.300 -0.328 0.000 2.407 78 W HA -0.030 4.629 4.660 -0.002 0.000 0.305 78 W C 2.640 178.688 176.519 -0.785 0.000 1.196 78 W CA 0.636 57.721 57.345 -0.433 0.000 1.311 78 W CB -1.168 27.916 29.460 -0.626 0.000 1.135 78 W HN 0.085 nan 8.180 nan 0.000 0.514 79 R N -0.362 119.913 120.500 -0.375 0.000 2.170 79 R HA -0.240 4.101 4.340 0.003 0.000 0.242 79 R C 1.989 178.322 176.300 0.055 0.000 1.145 79 R CA 1.993 58.021 56.100 -0.120 0.000 0.984 79 R CB -0.911 29.410 30.300 0.035 0.000 0.869 79 R HN 0.391 nan 8.270 nan 0.000 0.455 80 H N -0.730 118.298 119.070 -0.070 0.000 2.363 80 H HA -0.107 4.451 4.556 0.003 0.000 0.301 80 H C 1.399 176.739 175.328 0.020 0.000 1.074 80 H CA 1.453 57.458 56.048 -0.073 0.000 1.354 80 H CB -0.277 29.355 29.762 -0.217 0.000 1.397 80 H HN 0.157 nan 8.280 nan 0.000 0.516 81 Y N -0.353 119.730 120.300 -0.361 0.000 2.200 81 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 81 Y C 2.074 178.060 175.900 0.143 0.000 1.137 81 Y CA 1.033 59.010 58.100 -0.205 0.000 1.163 81 Y CB -0.600 37.979 38.460 0.198 0.000 0.988 81 Y HN 0.218 nan 8.280 nan 0.000 0.518 82 F N 0.325 120.444 119.950 0.282 0.000 2.161 82 F HA -0.219 4.311 4.527 0.006 0.000 0.300 82 F C 1.479 177.342 175.800 0.106 0.000 1.089 82 F CA 0.917 59.034 58.000 0.194 0.000 1.282 82 F CB -1.512 37.620 39.000 0.220 0.000 1.010 82 F HN 0.151 nan 8.300 nan 0.000 0.485 83 Q N 0.273 120.235 119.800 0.269 0.000 2.516 83 Q HA 0.001 4.342 4.340 0.003 0.000 0.245 83 Q C 0.763 176.825 176.000 0.104 0.000 0.958 83 Q CA 0.255 56.151 55.803 0.156 0.000 0.959 83 Q CB -0.661 28.153 28.738 0.126 0.000 1.403 83 Q HN 0.537 nan 8.270 nan 0.000 0.405 84 N N -1.213 117.551 118.700 0.106 0.000 2.032 84 N HA -0.058 4.684 4.740 0.003 0.000 0.240 84 N C -0.860 174.681 175.510 0.051 0.000 1.470 84 N CA 0.035 53.124 53.050 0.066 0.000 1.093 84 N CB 0.471 38.993 38.487 0.059 0.000 1.157 84 N HN 0.058 nan 8.380 nan 0.000 0.691 85 T N 1.955 116.555 114.554 0.078 0.000 2.738 85 T HA 0.153 4.505 4.350 0.003 0.000 0.293 85 T C 1.015 175.708 174.700 -0.012 0.000 0.913 85 T CA 0.008 62.126 62.100 0.031 0.000 1.103 85 T CB 1.642 70.544 68.868 0.058 0.000 0.880 85 T HN 0.135 nan 8.240 nan 0.000 0.526 86 Q N 2.443 122.217 119.800 -0.042 0.000 2.084 86 Q HA 0.162 4.504 4.340 0.003 0.000 0.194 86 Q C 1.315 177.278 176.000 -0.062 0.000 0.969 86 Q CA 0.564 56.335 55.803 -0.053 0.000 0.829 86 Q CB -0.170 28.529 28.738 -0.064 0.000 0.904 86 Q HN 0.734 nan 8.270 nan 0.000 0.464 87 G N 0.906 109.660 108.800 -0.076 0.000 2.400 87 G HA2 0.513 4.475 3.960 0.003 0.000 0.333 87 G HA3 0.513 4.475 3.960 0.003 0.000 0.333 87 G C -1.532 173.336 174.900 -0.054 0.000 1.143 87 G CA -0.329 44.737 45.100 -0.057 0.000 0.914 87 G HN 0.076 nan 8.290 nan 0.000 0.480 88 L N 2.480 123.693 121.223 -0.017 0.000 2.377 88 L HA 0.576 4.918 4.340 0.003 0.000 0.270 88 L C -0.682 176.201 176.870 0.021 0.000 0.991 88 L CA -0.731 54.094 54.840 -0.025 0.000 0.851 88 L CB 1.101 43.138 42.059 -0.037 0.000 1.218 88 L HN 0.425 nan 8.230 nan 0.000 0.420 89 I N 4.803 125.367 120.570 -0.009 0.000 2.331 89 I HA 0.300 4.472 4.170 0.003 0.000 0.292 89 I C -1.022 175.108 176.117 0.022 0.000 0.998 89 I CA -0.344 60.934 61.300 -0.038 0.000 1.267 89 I CB 1.235 39.188 38.000 -0.077 0.000 1.386 89 I HN 0.545 nan 8.210 nan 0.000 0.476 90 F N 7.685 127.576 119.950 -0.098 0.000 2.434 90 F HA 0.457 4.986 4.527 0.003 0.000 0.355 90 F C -0.341 175.461 175.800 0.004 0.000 1.115 90 F CA -0.751 57.214 58.000 -0.058 0.000 1.010 90 F CB 1.357 40.318 39.000 -0.066 0.000 1.234 90 F HN 0.181 nan 8.300 nan 0.000 0.439 91 V N 7.303 127.087 119.914 -0.217 0.000 2.509 91 V HA 0.799 4.921 4.120 0.003 0.000 0.284 91 V C -1.313 174.710 176.094 -0.117 0.000 1.047 91 V CA -0.184 62.102 62.300 -0.023 0.000 0.952 91 V CB 1.416 33.285 31.823 0.076 0.000 0.988 91 V HN 0.497 nan 8.190 nan 0.000 0.469 92 V N 4.995 124.936 119.914 0.045 0.000 2.769 92 V HA 0.460 4.582 4.120 0.003 0.000 0.312 92 V C -0.439 175.677 176.094 0.037 0.000 1.061 92 V CA -0.683 61.651 62.300 0.057 0.000 0.931 92 V CB 1.848 33.752 31.823 0.135 0.000 1.010 92 V HN 0.961 nan 8.190 nan 0.000 0.433 93 D N 1.992 122.406 120.400 0.024 0.000 2.393 93 D HA 0.182 4.824 4.640 0.003 0.000 0.232 93 D C 1.106 177.421 176.300 0.026 0.000 1.192 93 D CA 0.130 54.140 54.000 0.015 0.000 0.882 93 D CB 1.483 42.288 40.800 0.009 0.000 1.038 93 D HN 0.482 nan 8.370 nan 0.000 0.499 94 S N 3.069 118.785 115.700 0.026 0.000 2.440 94 S HA -0.166 4.306 4.470 0.003 0.000 0.238 94 S C 1.607 176.219 174.600 0.019 0.000 1.010 94 S CA 0.587 58.803 58.200 0.026 0.000 0.972 94 S CB -0.108 63.106 63.200 0.024 0.000 0.774 94 S HN 0.681 nan 8.310 nan 0.000 0.501 95 N N 0.731 119.440 118.700 0.015 0.000 2.424 95 N HA -0.062 4.679 4.740 0.003 0.000 0.178 95 N C 0.096 175.615 175.510 0.014 0.000 1.060 95 N CA 0.235 53.292 53.050 0.012 0.000 0.901 95 N CB 0.191 38.683 38.487 0.008 0.000 0.979 95 N HN 0.190 nan 8.380 nan 0.000 0.451 96 D N 1.142 121.553 120.400 0.017 0.000 2.619 96 D HA 0.069 4.711 4.640 0.003 0.000 0.224 96 D C 0.723 177.037 176.300 0.024 0.000 1.133 96 D CA -0.227 53.785 54.000 0.020 0.000 1.017 96 D CB 0.286 41.099 40.800 0.022 0.000 1.077 96 D HN 0.241 nan 8.370 nan 0.000 0.503 97 R N 0.970 121.482 120.500 0.020 0.000 2.152 97 R HA -0.136 4.206 4.340 0.003 0.000 0.232 97 R C 1.973 178.285 176.300 0.021 0.000 1.117 97 R CA 0.859 56.970 56.100 0.019 0.000 0.981 97 R CB 0.154 30.463 30.300 0.015 0.000 0.870 97 R HN 0.465 nan 8.270 nan 0.000 0.451 98 E N 1.406 121.619 120.200 0.021 0.000 2.017 98 E HA -0.187 4.165 4.350 0.003 0.000 0.193 98 E C 1.244 177.862 176.600 0.029 0.000 0.997 98 E CA 1.198 57.611 56.400 0.022 0.000 0.804 98 E CB 0.149 29.861 29.700 0.021 0.000 0.757 98 E HN 0.262 nan 8.360 nan 0.000 0.448 99 R N 0.507 121.027 120.500 0.035 0.000 2.335 99 R HA 0.024 4.366 4.340 0.003 0.000 0.223 99 R C 2.035 178.369 176.300 0.057 0.000 0.940 99 R CA 0.375 56.502 56.100 0.046 0.000 1.086 99 R CB 0.176 30.506 30.300 0.050 0.000 1.073 99 R HN 0.202 nan 8.270 nan 0.000 0.504 100 V N -1.702 118.240 119.914 0.047 0.000 2.626 100 V HA -0.180 3.941 4.120 0.003 0.000 0.252 100 V C 1.440 177.560 176.094 0.044 0.000 1.067 100 V CA 1.436 63.767 62.300 0.052 0.000 1.081 100 V CB -0.362 31.482 31.823 0.035 0.000 0.686 100 V HN 0.299 nan 8.190 nan 0.000 0.468 101 N N 0.978 119.698 118.700 0.034 0.000 2.331 101 N HA -0.102 4.639 4.740 0.003 0.000 0.180 101 N C 1.778 177.309 175.510 0.035 0.000 1.019 101 N CA 1.672 54.736 53.050 0.023 0.000 0.881 101 N CB -0.033 38.465 38.487 0.018 0.000 0.972 101 N HN 0.698 nan 8.380 nan 0.000 0.435 102 E N 1.311 121.545 120.200 0.056 0.000 2.076 102 E HA 0.032 4.384 4.350 0.003 0.000 0.190 102 E C 1.933 178.602 176.600 0.115 0.000 0.979 102 E CA 0.663 57.110 56.400 0.078 0.000 0.807 102 E CB -0.026 29.723 29.700 0.083 0.000 0.761 102 E HN 0.282 nan 8.360 nan 0.000 0.454 103 A N 1.643 124.549 122.820 0.144 0.000 2.067 103 A HA -0.138 4.184 4.320 0.003 0.000 0.219 103 A C 2.075 179.727 177.584 0.114 0.000 1.158 103 A CA 0.896 53.093 52.037 0.267 0.000 0.661 103 A CB -0.326 18.869 19.000 0.324 0.000 0.801 103 A HN 0.033 nan 8.150 nan 0.000 0.452 104 R N -0.461 120.051 120.500 0.021 0.000 2.055 104 R HA -0.096 4.246 4.340 0.003 0.000 0.228 104 R C 1.966 178.216 176.300 -0.083 0.000 1.143 104 R CA 1.343 57.395 56.100 -0.080 0.000 0.945 104 R CB -0.272 29.995 30.300 -0.056 0.000 0.841 104 R HN 0.429 nan 8.270 nan 0.000 0.429 105 E N 0.594 120.785 120.200 -0.015 0.000 2.085 105 E HA -0.185 4.166 4.350 0.003 0.000 0.194 105 E C 1.860 178.475 176.600 0.026 0.000 0.994 105 E CA 1.106 57.508 56.400 0.003 0.000 0.801 105 E CB 0.041 29.759 29.700 0.030 0.000 0.743 105 E HN 0.315 nan 8.360 nan 0.000 0.453 106 E N 0.736 120.983 120.200 0.079 0.000 2.110 106 E HA -0.141 4.210 4.350 0.003 0.000 0.193 106 E C 2.262 178.912 176.600 0.083 0.000 0.988 106 E CA 0.270 56.766 56.400 0.161 0.000 0.804 106 E CB -0.317 29.554 29.700 0.284 0.000 0.745 106 E HN 0.292 nan 8.360 nan 0.000 0.458 107 L N 0.089 121.212 121.223 -0.166 0.000 1.988 107 L HA -0.173 4.169 4.340 0.003 0.000 0.207 107 L C 2.325 179.054 176.870 -0.234 0.000 1.071 107 L CA 1.010 55.558 54.840 -0.486 0.000 0.744 107 L CB -0.167 41.340 42.059 -0.920 0.000 0.893 107 L HN 0.133 nan 8.230 nan 0.000 0.433 108 M N -0.602 118.890 119.600 -0.180 0.000 2.106 108 M HA -0.279 4.202 4.480 0.003 0.000 0.259 108 M C 2.286 178.561 176.300 -0.042 0.000 1.068 108 M CA 1.638 56.873 55.300 -0.109 0.000 1.100 108 M CB -1.524 31.025 32.600 -0.084 0.000 1.351 108 M HN 0.270 nan 8.290 nan 0.000 0.404 109 R N -0.211 120.291 120.500 0.003 0.000 2.073 109 R HA -0.136 4.206 4.340 0.003 0.000 0.234 109 R C 2.263 178.616 176.300 0.088 0.000 1.134 109 R CA 1.714 57.852 56.100 0.063 0.000 0.952 109 R CB -0.230 30.138 30.300 0.112 0.000 0.850 109 R HN 0.277 nan 8.270 nan 0.000 0.433 110 M N 0.195 119.848 119.600 0.087 0.000 2.229 110 M HA -0.103 4.378 4.480 0.003 0.000 0.264 110 M C 1.588 177.840 176.300 -0.080 0.000 1.063 110 M CA 1.446 56.781 55.300 0.059 0.000 1.114 110 M CB 0.195 32.831 32.600 0.060 0.000 1.387 110 M HN 0.195 nan 8.290 nan 0.000 0.420 111 L N -0.857 120.320 121.223 -0.077 0.000 2.395 111 L HA 0.023 4.365 4.340 0.003 0.000 0.218 111 L C 2.513 179.358 176.870 -0.041 0.000 1.130 111 L CA 0.430 55.219 54.840 -0.086 0.000 0.826 111 L CB -0.795 41.211 42.059 -0.090 0.000 0.941 111 L HN 0.313 nan 8.230 nan 0.000 0.451 112 A N -0.551 122.264 122.820 -0.008 0.000 1.972 112 A HA -0.094 4.228 4.320 0.003 0.000 0.219 112 A C 0.999 178.604 177.584 0.036 0.000 1.169 112 A CA 0.837 52.886 52.037 0.020 0.000 0.635 112 A CB -0.235 18.786 19.000 0.035 0.000 0.810 112 A HN 0.252 nan 8.150 nan 0.000 0.446 113 E N 1.236 121.464 120.200 0.047 0.000 2.415 113 E HA 0.063 4.415 4.350 0.003 0.000 0.263 113 E C 0.012 176.644 176.600 0.053 0.000 0.995 113 E CA 0.089 56.544 56.400 0.091 0.000 0.915 113 E CB 0.359 30.181 29.700 0.204 0.000 0.951 113 E HN 0.348 nan 8.360 nan 0.000 0.449 114 D N 2.792 123.240 120.400 0.080 0.000 2.149 114 D HA -0.177 4.464 4.640 0.003 0.000 0.198 114 D C 1.244 177.580 176.300 0.060 0.000 0.990 114 D CA 1.356 55.393 54.000 0.061 0.000 0.839 114 D CB 0.108 40.947 40.800 0.065 0.000 0.948 114 D HN 0.465 nan 8.370 nan 0.000 0.460 115 E N -0.534 119.729 120.200 0.105 0.000 2.268 115 E HA -0.036 4.315 4.350 0.003 0.000 0.195 115 E C 1.459 178.086 176.600 0.045 0.000 0.995 115 E CA 0.177 56.638 56.400 0.102 0.000 0.836 115 E CB 0.026 29.835 29.700 0.182 0.000 0.763 115 E HN 0.124 nan 8.360 nan 0.000 0.491 116 L N 0.258 121.469 121.223 -0.020 0.000 2.558 116 L HA 0.088 4.430 4.340 0.003 0.000 0.225 116 L C 1.948 178.772 176.870 -0.076 0.000 1.128 116 L CA 0.759 55.530 54.840 -0.115 0.000 0.868 116 L CB -0.171 41.712 42.059 -0.294 0.000 1.006 116 L HN -0.020 nan 8.230 nan 0.000 0.454 117 R N -0.119 120.355 120.500 -0.042 0.000 2.226 117 R HA -0.178 4.164 4.340 0.003 0.000 0.246 117 R C 0.252 176.513 176.300 -0.064 0.000 1.161 117 R CA 1.724 57.797 56.100 -0.044 0.000 0.997 117 R CB -0.010 30.277 30.300 -0.022 0.000 0.870 117 R HN 0.396 nan 8.270 nan 0.000 0.465 118 D N -0.726 119.643 120.400 -0.051 0.000 2.501 118 D HA 0.143 4.785 4.640 0.003 0.000 0.224 118 D C -0.550 175.722 176.300 -0.046 0.000 1.202 118 D CA 0.045 54.012 54.000 -0.055 0.000 0.829 118 D CB 0.947 41.721 40.800 -0.044 0.000 1.023 118 D HN 0.219 nan 8.370 nan 0.000 0.499 119 A N 0.846 123.638 122.820 -0.046 0.000 2.401 119 A HA 0.387 4.709 4.320 0.003 0.000 0.259 119 A C 0.432 178.010 177.584 -0.009 0.000 1.103 119 A CA -0.288 51.725 52.037 -0.041 0.000 0.789 119 A CB 0.800 19.762 19.000 -0.063 0.000 1.035 119 A HN -0.006 nan 8.150 nan 0.000 0.491 120 V N 4.047 123.959 119.914 -0.003 0.000 2.488 120 V HA 0.160 4.282 4.120 0.003 0.000 0.277 120 V C 0.369 176.556 176.094 0.154 0.000 1.046 120 V CA -0.199 62.136 62.300 0.058 0.000 0.986 120 V CB 0.929 32.708 31.823 -0.074 0.000 0.989 120 V HN 0.757 nan 8.190 nan 0.000 0.475 121 L N 6.285 127.669 121.223 0.269 0.000 2.264 121 L HA 0.537 4.879 4.340 0.003 0.000 0.289 121 L C -0.723 176.369 176.870 0.371 0.000 1.044 121 L CA -0.550 54.435 54.840 0.242 0.000 0.807 121 L CB 1.406 43.554 42.059 0.148 0.000 1.192 121 L HN 0.583 nan 8.230 nan 0.000 0.425 122 L N 6.298 127.677 121.223 0.260 0.000 2.341 122 L HA 0.536 4.878 4.340 0.003 0.000 0.278 122 L C -1.046 175.809 176.870 -0.024 0.000 1.005 122 L CA -0.273 54.660 54.840 0.155 0.000 0.818 122 L CB 1.906 44.069 42.059 0.173 0.000 1.259 122 L HN 0.267 nan 8.230 nan 0.000 0.418 123 V N 5.539 125.434 119.914 -0.031 0.000 2.384 123 V HA 0.427 4.549 4.120 0.003 0.000 0.287 123 V C -0.610 175.528 176.094 0.074 0.000 1.020 123 V CA -0.355 61.963 62.300 0.030 0.000 0.850 123 V CB 1.091 32.932 31.823 0.029 0.000 0.987 123 V HN 0.516 nan 8.190 nan 0.000 0.436 124 F N 3.355 123.367 119.950 0.102 0.000 2.391 124 F HA 0.618 5.146 4.527 0.002 0.000 0.359 124 F C 0.734 176.561 175.800 0.046 0.000 1.122 124 F CA -1.293 56.749 58.000 0.070 0.000 1.120 124 F CB 1.433 40.465 39.000 0.053 0.000 1.142 124 F HN 0.545 nan 8.300 nan 0.000 0.483 125 A N 4.384 127.342 122.820 0.229 0.000 2.650 125 A HA 0.333 4.655 4.320 0.003 0.000 0.320 125 A C 0.305 177.938 177.584 0.083 0.000 1.466 125 A CA -0.445 51.664 52.037 0.120 0.000 1.099 125 A CB -0.629 18.414 19.000 0.073 0.000 1.136 125 A HN 0.673 nan 8.150 nan 0.000 0.532 126 N N 1.211 119.950 118.700 0.065 0.000 2.379 126 N HA 0.226 4.968 4.740 0.003 0.000 0.260 126 N C 0.240 175.750 175.510 0.000 0.000 1.254 126 N CA 0.043 53.097 53.050 0.005 0.000 0.958 126 N CB 0.247 38.727 38.487 -0.011 0.000 1.208 126 N HN 0.514 nan 8.380 nan 0.000 0.532 127 K N -0.462 119.928 120.400 -0.017 0.000 3.160 127 K HA -0.241 4.081 4.320 0.003 0.000 0.280 127 K C 0.243 176.841 176.600 -0.004 0.000 1.154 127 K CA 0.339 56.619 56.287 -0.011 0.000 0.822 127 K CB -1.170 31.327 32.500 -0.006 0.000 1.239 127 K HN 0.506 nan 8.250 nan 0.000 0.489 128 Q N 1.571 121.369 119.800 -0.004 0.000 2.364 128 Q HA -0.133 4.208 4.340 0.003 0.000 0.209 128 Q C 1.536 177.537 176.000 0.000 0.000 0.977 128 Q CA 1.987 57.791 55.803 0.002 0.000 0.885 128 Q CB 0.011 28.751 28.738 0.004 0.000 0.941 128 Q HN 0.549 nan 8.270 nan 0.000 0.464 129 D N -1.317 119.081 120.400 -0.004 0.000 2.363 129 D HA -0.101 4.541 4.640 0.003 0.000 0.220 129 D C -0.028 176.272 176.300 -0.001 0.000 0.994 129 D CA 0.148 54.147 54.000 -0.003 0.000 0.890 129 D CB 0.013 40.810 40.800 -0.005 0.000 0.906 129 D HN 0.263 nan 8.370 nan 0.000 0.530 130 L N 0.823 122.046 121.223 -0.000 0.000 2.312 130 L HA 0.227 4.569 4.340 0.003 0.000 0.281 130 L C -1.318 175.553 176.870 0.003 0.000 1.070 130 L CA -1.925 52.916 54.840 0.001 0.000 0.805 130 L CB 1.213 43.273 42.059 0.001 0.000 1.174 130 L HN -0.325 nan 8.230 nan 0.000 0.434 131 P HA -0.204 nan 4.420 nan 0.000 0.217 131 P C 0.909 178.211 177.300 0.004 0.000 1.158 131 P CA 1.344 64.445 63.100 0.003 0.000 0.887 131 P CB 0.167 31.869 31.700 0.003 0.000 0.792 132 N N -1.182 117.521 118.700 0.005 0.000 2.398 132 N HA 0.074 4.816 4.740 0.003 0.000 0.188 132 N C 0.173 175.687 175.510 0.007 0.000 1.122 132 N CA 0.037 53.091 53.050 0.006 0.000 0.866 132 N CB -0.247 38.243 38.487 0.006 0.000 0.970 132 N HN -0.006 nan 8.380 nan 0.000 0.462 133 A N 1.475 124.299 122.820 0.007 0.000 2.553 133 A HA 0.033 4.355 4.320 0.003 0.000 0.258 133 A C 0.714 178.304 177.584 0.010 0.000 1.069 133 A CA 0.075 52.117 52.037 0.009 0.000 0.767 133 A CB -0.315 18.690 19.000 0.008 0.000 0.997 133 A HN 0.257 nan 8.150 nan 0.000 0.512 134 M N 3.088 122.695 119.600 0.012 0.000 2.250 134 M HA 0.071 4.553 4.480 0.003 0.000 0.325 134 M C 0.792 177.100 176.300 0.012 0.000 1.084 134 M CA -0.005 55.303 55.300 0.012 0.000 1.161 134 M CB 0.049 32.656 32.600 0.013 0.000 1.481 134 M HN 0.892 nan 8.290 nan 0.000 0.449 135 N N 1.677 120.384 118.700 0.010 0.000 2.476 135 N HA 0.469 5.211 4.740 0.003 0.000 0.276 135 N C 0.404 175.919 175.510 0.008 0.000 1.204 135 N CA -0.326 52.730 53.050 0.010 0.000 0.974 135 N CB 0.467 38.959 38.487 0.008 0.000 1.204 135 N HN 0.696 nan 8.380 nan 0.000 0.543 136 A N 0.343 123.166 122.820 0.005 0.000 1.958 136 A HA -0.160 4.162 4.320 0.003 0.000 0.221 136 A C 2.132 179.716 177.584 0.000 0.000 1.178 136 A CA 2.654 54.688 52.037 -0.004 0.000 0.642 136 A CB -1.515 17.471 19.000 -0.022 0.000 0.816 136 A HN 0.916 nan 8.150 nan 0.000 0.453 137 A N -0.840 121.985 122.820 0.009 0.000 1.877 137 A HA -0.193 4.128 4.320 0.003 0.000 0.216 137 A C 2.068 179.663 177.584 0.020 0.000 1.186 137 A CA 1.812 53.862 52.037 0.023 0.000 0.620 137 A CB -0.506 18.507 19.000 0.021 0.000 0.822 137 A HN 0.656 nan 8.150 nan 0.000 0.443 138 E N -0.533 119.674 120.200 0.011 0.000 2.152 138 E HA -0.097 4.255 4.350 0.003 0.000 0.192 138 E C 1.839 178.437 176.600 -0.002 0.000 0.983 138 E CA 0.704 57.108 56.400 0.007 0.000 0.818 138 E CB -0.063 29.642 29.700 0.007 0.000 0.758 138 E HN 0.557 nan 8.360 nan 0.000 0.467 139 I N 0.918 121.485 120.570 -0.006 0.000 2.252 139 I HA -0.202 3.969 4.170 0.003 0.000 0.245 139 I C 2.247 178.329 176.117 -0.058 0.000 1.102 139 I CA 1.239 62.528 61.300 -0.018 0.000 1.385 139 I CB -1.338 36.658 38.000 -0.006 0.000 1.064 139 I HN 0.116 nan 8.210 nan 0.000 0.414 140 T N 0.434 114.950 114.554 -0.064 0.000 2.849 140 T HA -0.180 4.172 4.350 0.003 0.000 0.270 140 T C 1.578 176.217 174.700 -0.102 0.000 1.066 140 T CA 1.386 63.408 62.100 -0.130 0.000 1.130 140 T CB -0.123 68.718 68.868 -0.046 0.000 0.864 140 T HN 0.297 nan 8.240 nan 0.000 0.481 141 D N 0.384 120.765 120.400 -0.032 0.000 2.290 141 D HA 0.042 4.684 4.640 0.003 0.000 0.224 141 D C 2.173 178.450 176.300 -0.039 0.000 0.967 141 D CA 0.615 54.608 54.000 -0.012 0.000 0.893 141 D CB 0.066 40.875 40.800 0.015 0.000 1.037 141 D HN 0.069 nan 8.370 nan 0.000 0.477 142 K N 0.672 121.051 120.400 -0.034 0.000 2.360 142 K HA -0.052 4.270 4.320 0.003 0.000 0.201 142 K C 1.787 178.353 176.600 -0.057 0.000 1.046 142 K CA 0.392 56.659 56.287 -0.032 0.000 0.940 142 K CB 0.007 32.497 32.500 -0.016 0.000 0.748 142 K HN 0.299 nan 8.250 nan 0.000 0.465 143 L N -0.695 120.470 121.223 -0.098 0.000 2.693 143 L HA 0.148 4.490 4.340 0.003 0.000 0.235 143 L C 0.753 177.507 176.870 -0.194 0.000 1.127 143 L CA 0.147 54.896 54.840 -0.152 0.000 0.914 143 L CB 0.079 42.021 42.059 -0.195 0.000 1.193 143 L HN 0.224 nan 8.230 nan 0.000 0.502 144 G N 1.125 109.830 108.800 -0.159 0.000 2.323 144 G HA2 -0.292 3.670 3.960 0.003 0.000 0.292 144 G HA3 -0.292 3.670 3.960 0.003 0.000 0.292 144 G C 0.871 175.608 174.900 -0.271 0.000 1.040 144 G CA 0.380 45.390 45.100 -0.151 0.000 0.942 144 G HN 0.347 nan 8.290 nan 0.000 0.506 145 L N -1.068 119.874 121.223 -0.469 0.000 2.187 145 L HA -0.103 4.239 4.340 0.003 0.000 0.213 145 L C 2.542 178.942 176.870 -0.783 0.000 1.100 145 L CA 1.273 55.557 54.840 -0.927 0.000 0.765 145 L CB -0.415 40.703 42.059 -1.570 0.000 0.904 145 L HN 0.366 nan 8.230 nan 0.000 0.437 146 H N -0.299 118.619 119.070 -0.253 0.000 2.521 146 H HA -0.073 4.485 4.556 0.003 0.000 0.286 146 H C 2.512 177.858 175.328 0.030 0.000 1.034 146 H CA 1.425 57.493 56.048 0.033 0.000 1.278 146 H CB 0.136 29.942 29.762 0.072 0.000 1.386 146 H HN 0.434 nan 8.280 nan 0.000 0.567 147 S N 0.502 116.217 115.700 0.024 0.000 2.453 147 S HA -0.040 4.432 4.470 0.003 0.000 0.231 147 S C 1.263 175.881 174.600 0.029 0.000 1.005 147 S CA 0.022 58.234 58.200 0.020 0.000 0.949 147 S CB -0.598 62.584 63.200 -0.030 0.000 0.774 147 S HN 0.209 nan 8.310 nan 0.000 0.510 148 L N 2.876 124.094 121.223 -0.007 0.000 2.400 148 L HA 0.254 4.596 4.340 0.003 0.000 0.262 148 L C 1.270 178.264 176.870 0.206 0.000 1.309 148 L CA -0.563 54.313 54.840 0.061 0.000 1.186 148 L CB -0.214 41.823 42.059 -0.037 0.000 1.375 148 L HN 0.326 nan 8.230 nan 0.000 0.433 149 R N -1.526 119.072 120.500 0.164 0.000 2.313 149 R HA -0.041 4.301 4.340 0.003 0.000 0.199 149 R C 1.095 177.524 176.300 0.215 0.000 0.958 149 R CA 0.670 56.870 56.100 0.166 0.000 1.047 149 R CB -0.491 29.861 30.300 0.088 0.000 0.955 149 R HN 0.371 nan 8.270 nan 0.000 0.481 150 H N 0.289 119.416 119.070 0.094 0.000 3.233 150 H HA 0.393 4.951 4.556 0.003 0.000 0.263 150 H C -0.636 174.745 175.328 0.088 0.000 1.168 150 H CA -0.544 55.549 56.048 0.075 0.000 1.159 150 H CB 0.414 30.205 29.762 0.049 0.000 1.593 150 H HN 0.357 nan 8.280 nan 0.000 0.580 151 R N -0.750 119.868 120.500 0.198 0.000 2.836 151 R HA 0.385 4.727 4.340 0.003 0.000 0.269 151 R C -1.047 175.399 176.300 0.243 0.000 1.010 151 R CA -0.967 55.222 56.100 0.149 0.000 0.930 151 R CB 0.974 31.339 30.300 0.109 0.000 1.218 151 R HN -0.113 nan 8.270 nan 0.000 0.473 152 N N 1.951 120.766 118.700 0.192 0.000 2.530 152 N HA 0.274 5.015 4.740 0.003 0.000 0.273 152 N C -1.174 174.599 175.510 0.438 0.000 1.173 152 N CA -0.003 53.187 53.050 0.232 0.000 0.967 152 N CB 0.671 39.252 38.487 0.156 0.000 1.109 152 N HN 0.659 nan 8.380 nan 0.000 0.453 153 W N 3.342 124.823 121.300 0.302 0.000 3.275 153 W HA 0.416 5.078 4.660 0.003 0.000 0.306 153 W C -2.421 174.023 176.519 -0.126 0.000 1.259 153 W CA -0.862 56.573 57.345 0.150 0.000 1.194 153 W CB 0.289 29.750 29.460 0.003 0.000 1.375 153 W HN 0.457 nan 8.180 nan 0.000 0.564 154 Y N 3.719 123.841 120.300 -0.297 0.000 2.482 154 Y HA 0.620 5.172 4.550 0.002 0.000 0.334 154 Y C -1.509 174.233 175.900 -0.264 0.000 1.091 154 Y CA -1.313 56.345 58.100 -0.737 0.000 1.027 154 Y CB 1.916 38.999 38.460 -2.295 0.000 1.306 154 Y HN 0.554 nan 8.280 nan 0.000 0.446 155 I N 5.711 126.087 120.570 -0.323 0.000 2.378 155 I HA 0.519 4.691 4.170 0.003 0.000 0.291 155 I C -1.602 174.335 176.117 -0.299 0.000 0.992 155 I CA -0.513 60.687 61.300 -0.166 0.000 1.154 155 I CB 1.305 39.275 38.000 -0.050 0.000 1.315 155 I HN 0.763 nan 8.210 nan 0.000 0.448 156 Q N 6.495 126.301 119.800 0.010 0.000 2.321 156 Q HA 0.671 5.013 4.340 0.003 0.000 0.270 156 Q C -1.425 174.694 176.000 0.198 0.000 1.032 156 Q CA -0.560 55.329 55.803 0.144 0.000 0.784 156 Q CB 2.073 31.076 28.738 0.442 0.000 1.264 156 Q HN 0.784 nan 8.270 nan 0.000 0.448 157 A N 3.286 126.167 122.820 0.101 0.000 2.362 157 A HA 0.663 4.985 4.320 0.003 0.000 0.276 157 A C -0.073 177.548 177.584 0.062 0.000 1.153 157 A CA 0.373 52.453 52.037 0.073 0.000 0.813 157 A CB 0.049 19.070 19.000 0.036 0.000 1.081 157 A HN 0.879 nan 8.150 nan 0.000 0.507 158 T N -1.731 112.832 114.554 0.015 0.000 2.864 158 T HA 0.584 4.936 4.350 0.003 0.000 0.289 158 T C -0.720 173.942 174.700 -0.062 0.000 1.082 158 T CA -0.610 61.450 62.100 -0.067 0.000 1.009 158 T CB 1.427 70.129 68.868 -0.276 0.000 1.234 158 T HN 1.452 nan 8.240 nan 0.000 0.526 159 C N 1.504 120.756 119.300 -0.080 0.000 2.919 159 C HA 0.781 5.242 4.460 0.003 0.000 0.337 159 C C 1.667 176.609 174.990 -0.080 0.000 1.039 159 C CA 0.113 59.096 59.018 -0.058 0.000 1.373 159 C CB -0.636 27.087 27.740 -0.029 0.000 1.843 159 C HN 1.191 nan 8.230 nan 0.000 0.493 160 A N 3.576 126.334 122.820 -0.103 0.000 1.908 160 A HA -0.141 4.180 4.320 0.003 0.000 0.218 160 A C 2.253 179.801 177.584 -0.060 0.000 1.181 160 A CA 2.862 54.832 52.037 -0.112 0.000 0.627 160 A CB -0.961 17.973 19.000 -0.110 0.000 0.818 160 A HN 1.388 nan 8.150 nan 0.000 0.445 161 T N -1.769 112.763 114.554 -0.035 0.000 2.833 161 T HA -0.134 4.218 4.350 0.003 0.000 0.269 161 T C 1.843 176.538 174.700 -0.008 0.000 1.054 161 T CA 2.023 64.115 62.100 -0.012 0.000 1.135 161 T CB -0.597 68.267 68.868 -0.006 0.000 0.869 161 T HN 0.714 nan 8.240 nan 0.000 0.466 162 S N -0.012 115.681 115.700 -0.013 0.000 2.497 162 S HA 0.501 4.972 4.470 0.003 0.000 0.218 162 S C 1.985 176.586 174.600 0.003 0.000 1.023 162 S CA 0.418 58.615 58.200 -0.005 0.000 0.913 162 S CB -0.175 63.022 63.200 -0.006 0.000 0.800 162 S HN 1.208 nan 8.310 nan 0.000 0.505 163 G N 1.532 110.329 108.800 -0.005 0.000 2.175 163 G HA2 -0.191 3.771 3.960 0.003 0.000 0.244 163 G HA3 -0.191 3.771 3.960 0.003 0.000 0.244 163 G C -0.478 174.445 174.900 0.037 0.000 0.982 163 G CA -0.015 45.099 45.100 0.023 0.000 0.641 163 G HN 0.530 nan 8.290 nan 0.000 0.527 164 D N 0.696 121.102 120.400 0.010 0.000 2.487 164 D HA 0.395 5.037 4.640 0.003 0.000 0.243 164 D C 1.492 177.805 176.300 0.022 0.000 1.154 164 D CA 1.967 55.979 54.000 0.021 0.000 0.876 164 D CB 0.606 41.411 40.800 0.009 0.000 1.161 164 D HN 1.285 nan 8.370 nan 0.000 0.478 165 G N 2.001 110.847 108.800 0.076 0.000 2.253 165 G HA2 -0.334 3.627 3.960 0.003 0.000 0.251 165 G HA3 -0.334 3.627 3.960 0.003 0.000 0.251 165 G C 1.285 176.278 174.900 0.155 0.000 0.998 165 G CA 0.353 45.520 45.100 0.113 0.000 0.621 165 G HN 0.502 nan 8.290 nan 0.000 0.524 166 L N -0.985 120.304 121.223 0.111 0.000 1.989 166 L HA -0.109 4.232 4.340 0.003 0.000 0.211 166 L C 2.419 179.585 176.870 0.494 0.000 1.071 166 L CA 2.277 57.212 54.840 0.158 0.000 0.749 166 L CB -0.701 41.432 42.059 0.123 0.000 0.890 166 L HN 0.374 nan 8.230 nan 0.000 0.431 167 Y N 1.130 121.676 120.300 0.410 0.000 2.165 167 Y HA -0.311 4.240 4.550 0.003 0.000 0.286 167 Y C 2.477 178.511 175.900 0.222 0.000 1.155 167 Y CA 1.949 60.220 58.100 0.285 0.000 1.164 167 Y CB -0.038 38.412 38.460 -0.015 0.000 0.978 167 Y HN 0.159 nan 8.280 nan 0.000 0.513 168 E N -0.384 120.036 120.200 0.365 0.000 2.012 168 E HA -0.174 4.177 4.350 0.003 0.000 0.197 168 E C 2.484 179.239 176.600 0.258 0.000 1.007 168 E CA 1.661 58.233 56.400 0.286 0.000 0.816 168 E CB -0.993 28.889 29.700 0.304 0.000 0.762 168 E HN 0.573 nan 8.360 nan 0.000 0.451 169 G N 0.361 109.414 108.800 0.421 0.000 2.440 169 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 169 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 169 G C 1.469 176.582 174.900 0.354 0.000 1.154 169 G CA 0.706 46.090 45.100 0.472 0.000 0.767 169 G HN 0.143 nan 8.290 nan 0.000 0.552 170 L N 0.194 121.627 121.223 0.350 0.000 2.395 170 L HA 0.043 4.384 4.340 0.003 0.000 0.218 170 L C 2.330 179.156 176.870 -0.074 0.000 1.130 170 L CA 0.745 55.723 54.840 0.230 0.000 0.826 170 L CB -0.106 42.170 42.059 0.362 0.000 0.941 170 L HN 0.167 nan 8.230 nan 0.000 0.451 171 D N -0.457 119.826 120.400 -0.194 0.000 2.162 171 D HA -0.223 4.418 4.640 0.003 0.000 0.203 171 D C 1.902 178.090 176.300 -0.188 0.000 0.967 171 D CA 0.771 54.564 54.000 -0.345 0.000 0.840 171 D CB 0.002 40.557 40.800 -0.408 0.000 0.972 171 D HN 0.310 nan 8.370 nan 0.000 0.482 172 W N 1.256 122.376 121.300 -0.300 0.000 2.353 172 W HA -0.135 4.526 4.660 0.002 0.000 0.319 172 W C 2.041 178.409 176.519 -0.252 0.000 1.207 172 W CA 1.302 58.422 57.345 -0.375 0.000 1.291 172 W CB -0.761 28.261 29.460 -0.731 0.000 1.159 172 W HN -0.010 nan 8.180 nan 0.000 0.478 173 L N 0.614 121.677 121.223 -0.266 0.000 2.021 173 L HA -0.297 4.045 4.340 0.003 0.000 0.215 173 L C 2.401 179.067 176.870 -0.340 0.000 1.074 173 L CA 2.543 57.146 54.840 -0.395 0.000 0.760 173 L CB -1.300 40.800 42.059 0.069 0.000 0.889 173 L HN 0.068 nan 8.230 nan 0.000 0.433 174 S N 0.004 115.561 115.700 -0.239 0.000 2.365 174 S HA -0.237 4.235 4.470 0.003 0.000 0.225 174 S C 1.541 175.985 174.600 -0.260 0.000 1.039 174 S CA 2.081 60.143 58.200 -0.230 0.000 1.033 174 S CB -0.298 62.686 63.200 -0.359 0.000 0.887 174 S HN 0.554 nan 8.310 nan 0.000 0.447 175 N N 0.654 119.156 118.700 -0.330 0.000 2.069 175 N HA -0.116 4.625 4.740 0.003 0.000 0.191 175 N C 1.922 177.233 175.510 -0.332 0.000 1.031 175 N CA 1.336 54.203 53.050 -0.306 0.000 0.852 175 N CB -0.154 38.146 38.487 -0.311 0.000 1.018 175 N HN 0.292 nan 8.380 nan 0.000 0.423 176 Q N 0.017 119.515 119.800 -0.503 0.000 2.152 176 Q HA -0.113 4.229 4.340 0.003 0.000 0.206 176 Q C 1.762 177.594 176.000 -0.280 0.000 0.985 176 Q CA 1.074 56.599 55.803 -0.463 0.000 0.863 176 Q CB -0.383 27.924 28.738 -0.719 0.000 0.904 176 Q HN 0.367 nan 8.270 nan 0.000 0.422 177 L N -0.161 120.919 121.223 -0.239 0.000 2.209 177 L HA 0.040 4.382 4.340 0.003 0.000 0.207 177 L C 2.351 179.153 176.870 -0.112 0.000 1.094 177 L CA 1.043 55.799 54.840 -0.140 0.000 0.790 177 L CB -0.647 41.362 42.059 -0.083 0.000 0.932 177 L HN 0.096 nan 8.230 nan 0.000 0.447 178 R N 0.954 121.374 120.500 -0.133 0.000 2.193 178 R HA -0.064 4.278 4.340 0.003 0.000 0.229 178 R C 0.281 176.524 176.300 -0.095 0.000 1.110 178 R CA 1.239 57.272 56.100 -0.111 0.000 0.988 178 R CB -0.057 30.165 30.300 -0.129 0.000 0.871 178 R HN 0.586 nan 8.270 nan 0.000 0.458 179 N N -0.545 118.091 118.700 -0.106 0.000 2.642 179 N HA 0.023 4.765 4.740 0.003 0.000 0.308 179 N C -0.194 175.266 175.510 -0.083 0.000 1.914 179 N CA -0.378 52.620 53.050 -0.085 0.000 0.893 179 N CB 1.120 39.556 38.487 -0.085 0.000 1.322 179 N HN 0.077 nan 8.380 nan 0.000 0.490 180 Q N 1.217 120.971 119.800 -0.076 0.000 1.962 180 Q HA 0.252 4.594 4.340 0.003 0.000 0.204 180 Q C 0.150 176.121 176.000 -0.049 0.000 0.979 180 Q CA 0.900 56.662 55.803 -0.069 0.000 0.847 180 Q CB 0.428 29.125 28.738 -0.068 0.000 0.906 180 Q HN 0.374 nan 8.270 nan 0.000 0.458 181 K N 0.000 120.377 120.400 -0.038 0.000 2.780 181 K HA 0.000 4.322 4.320 0.003 0.000 0.191 181 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 181 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543