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 1gqp_1_A DATA FIRST_RESID 63 DATA SEQUENCE SVLVLDDRIV DAATKDLYVN GFQXXXXXXN PTPENLQHMF HQGIEILDSA DATA SEQUENCE RMINVTHLAL WKPSSFKLGN PVDFALDDNY DTFWQSDGGQ PHQLDIMFSK DATA SEQUENCE RMDICVMAIF FSMIADESYA PSLVKVYAGH SPSDARFYKM LEVRNVNGWV DATA SEQUENCE ALRFXXXXXX XXLLKCQFIR LLFPVNHENG KDTHLRGIRL YVPS 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 63 S HA 0.000 nan 4.470 nan 0.000 0.327 63 S C 0.000 174.648 174.600 0.080 0.000 1.055 63 S CA 0.000 58.234 58.200 0.056 0.000 1.107 63 S CB 0.000 63.289 63.200 0.148 0.000 0.593 64 V N 2.766 122.715 119.914 0.059 0.000 2.443 64 V HA 0.521 4.641 4.120 0.001 0.000 0.293 64 V C -0.548 175.565 176.094 0.031 0.000 1.021 64 V CA -0.502 61.832 62.300 0.056 0.000 0.848 64 V CB 1.649 33.505 31.823 0.054 0.000 0.998 64 V HN 0.573 nan 8.190 nan 0.000 0.424 65 L N 5.901 127.135 121.223 0.019 0.000 2.264 65 L HA 0.515 4.856 4.340 0.001 0.000 0.287 65 L C -0.532 176.351 176.870 0.022 0.000 1.039 65 L CA -0.492 54.356 54.840 0.013 0.000 0.829 65 L CB 1.605 43.657 42.059 -0.012 0.000 1.211 65 L HN 0.426 nan 8.230 nan 0.000 0.427 66 V N 6.467 126.406 119.914 0.041 0.000 2.389 66 V HA 0.183 4.304 4.120 0.001 0.000 0.264 66 V C 0.409 176.561 176.094 0.096 0.000 1.049 66 V CA -0.291 62.039 62.300 0.050 0.000 0.932 66 V CB 1.148 33.002 31.823 0.051 0.000 1.011 66 V HN 0.543 nan 8.190 nan 0.000 0.475 67 L N 5.259 126.531 121.223 0.082 0.000 2.261 67 L HA 0.537 4.878 4.340 0.001 0.000 0.289 67 L C -0.228 176.740 176.870 0.163 0.000 1.059 67 L CA 0.061 55.008 54.840 0.180 0.000 0.816 67 L CB 0.733 42.837 42.059 0.075 0.000 1.191 67 L HN 0.568 nan 8.230 nan 0.000 0.431 68 D N 2.522 123.048 120.400 0.211 0.000 2.375 68 D HA 0.057 4.697 4.640 0.001 0.000 0.241 68 D C 0.074 176.245 176.300 -0.214 0.000 1.361 68 D CA -0.463 53.550 54.000 0.022 0.000 0.995 68 D CB 1.249 42.068 40.800 0.032 0.000 1.312 68 D HN 0.538 nan 8.370 nan 0.000 0.576 69 D N 2.112 122.286 120.400 -0.377 0.000 2.338 69 D HA -0.025 4.616 4.640 0.001 0.000 0.239 69 D C 1.030 177.230 176.300 -0.167 0.000 1.095 69 D CA 0.130 53.746 54.000 -0.640 0.000 0.888 69 D CB 0.053 40.545 40.800 -0.513 0.000 0.899 69 D HN 0.297 nan 8.370 nan 0.000 0.525 70 R N -0.310 120.131 120.500 -0.098 0.000 2.265 70 R HA 0.315 4.655 4.340 0.001 0.000 0.194 70 R C 0.431 176.693 176.300 -0.062 0.000 0.931 70 R CA 0.010 56.087 56.100 -0.040 0.000 1.032 70 R CB 0.502 30.780 30.300 -0.037 0.000 0.980 70 R HN 0.219 nan 8.270 nan 0.000 0.497 71 I N 2.300 122.825 120.570 -0.076 0.000 2.269 71 I HA 0.090 4.261 4.170 0.001 0.000 0.293 71 I C -0.201 175.721 176.117 -0.326 0.000 1.106 71 I CA -0.520 60.706 61.300 -0.123 0.000 1.248 71 I CB 1.188 39.165 38.000 -0.039 0.000 1.444 71 I HN -0.219 nan 8.210 nan 0.000 0.497 72 V N 5.467 125.037 119.914 -0.573 0.000 2.599 72 V HA 0.064 4.184 4.120 0.001 0.000 0.300 72 V C 0.141 175.795 176.094 -0.734 0.000 1.034 72 V CA 0.531 62.087 62.300 -1.239 0.000 1.115 72 V CB 0.668 32.036 31.823 -0.758 0.000 0.934 72 V HN 0.678 nan 8.190 nan 0.000 0.485 73 D N 2.856 122.815 120.400 -0.734 0.000 2.726 73 D HA 0.376 5.017 4.640 0.001 0.000 0.203 73 D C 0.449 176.797 176.300 0.079 0.000 1.297 73 D CA 0.049 53.956 54.000 -0.154 0.000 0.863 73 D CB 1.965 42.768 40.800 0.005 0.000 1.669 73 D HN 0.483 nan 8.370 nan 0.000 0.561 74 A N 3.094 125.952 122.820 0.063 0.000 1.986 74 A HA -0.016 4.304 4.320 0.001 0.000 0.220 74 A C 2.035 179.709 177.584 0.149 0.000 1.171 74 A CA 2.235 54.348 52.037 0.127 0.000 0.640 74 A CB -0.385 18.656 19.000 0.068 0.000 0.811 74 A HN 0.660 nan 8.150 nan 0.000 0.451 75 A N -0.633 122.260 122.820 0.121 0.000 2.015 75 A HA -0.004 4.317 4.320 0.001 0.000 0.219 75 A C 2.045 179.713 177.584 0.140 0.000 1.163 75 A CA 2.071 54.173 52.037 0.108 0.000 0.646 75 A CB -0.790 18.258 19.000 0.080 0.000 0.806 75 A HN 0.838 nan 8.150 nan 0.000 0.448 76 T N -2.503 112.198 114.554 0.245 0.000 3.129 76 T HA 0.193 4.544 4.350 0.001 0.000 0.267 76 T C 1.243 176.126 174.700 0.305 0.000 1.018 76 T CA 0.380 62.636 62.100 0.261 0.000 0.903 76 T CB 0.049 69.161 68.868 0.405 0.000 1.067 76 T HN 0.651 nan 8.240 nan 0.000 0.549 77 K N 1.475 122.067 120.400 0.320 0.000 2.097 77 K HA -0.104 4.216 4.320 0.001 0.000 0.206 77 K C 1.140 177.748 176.600 0.014 0.000 1.049 77 K CA 1.712 58.109 56.287 0.184 0.000 0.933 77 K CB -0.268 32.367 32.500 0.226 0.000 0.717 77 K HN 0.109 nan 8.250 nan 0.000 0.442 78 D N 0.382 120.790 120.400 0.013 0.000 2.355 78 D HA -0.033 4.608 4.640 0.001 0.000 0.218 78 D C 1.583 177.829 176.300 -0.089 0.000 1.004 78 D CA 0.328 54.307 54.000 -0.034 0.000 0.880 78 D CB 0.248 41.035 40.800 -0.022 0.000 0.911 78 D HN 0.201 nan 8.370 nan 0.000 0.528 79 L N -0.391 120.733 121.223 -0.164 0.000 2.095 79 L HA 0.001 4.341 4.340 0.001 0.000 0.204 79 L C 0.134 176.762 176.870 -0.404 0.000 1.080 79 L CA 1.233 55.870 54.840 -0.339 0.000 0.759 79 L CB -0.332 41.390 42.059 -0.561 0.000 0.914 79 L HN -0.115 nan 8.230 nan 0.000 0.439 80 Y N -0.375 119.873 120.300 -0.086 0.000 2.650 80 Y HA 0.227 4.778 4.550 0.001 0.000 0.343 80 Y C 1.446 177.270 175.900 -0.126 0.000 1.078 80 Y CA -0.514 57.507 58.100 -0.132 0.000 1.356 80 Y CB 0.363 38.623 38.460 -0.333 0.000 1.204 80 Y HN -0.172 nan 8.280 nan 0.000 0.508 81 V N 1.468 121.433 119.914 0.086 0.000 2.380 81 V HA -0.336 3.785 4.120 0.001 0.000 0.251 81 V C 1.381 177.526 176.094 0.085 0.000 1.063 81 V CA 1.812 64.153 62.300 0.068 0.000 1.055 81 V CB -0.216 31.671 31.823 0.107 0.000 0.657 81 V HN 0.782 nan 8.190 nan 0.000 0.455 82 N N 0.030 118.814 118.700 0.140 0.000 2.314 82 N HA 0.268 5.009 4.740 0.001 0.000 0.200 82 N C 0.838 176.373 175.510 0.041 0.000 1.135 82 N CA 0.937 54.066 53.050 0.131 0.000 0.835 82 N CB 0.876 39.494 38.487 0.217 0.000 0.989 82 N HN 0.579 nan 8.380 nan 0.000 0.478 83 G N 0.776 109.535 108.800 -0.067 0.000 2.796 83 G HA2 -0.245 3.715 3.960 0.001 0.000 0.571 83 G HA3 -0.245 3.715 3.960 0.001 0.000 0.571 83 G C -0.728 173.982 174.900 -0.317 0.000 1.370 83 G CA -0.844 44.129 45.100 -0.212 0.000 0.856 83 G HN 0.140 nan 8.290 nan 0.000 0.538 84 F N 0.859 120.816 119.950 0.012 0.000 2.371 84 F HA 0.563 5.091 4.527 0.001 0.000 0.329 84 F C 1.208 176.975 175.800 -0.055 0.000 1.107 84 F CA 0.105 58.059 58.000 -0.076 0.000 1.137 84 F CB 1.166 40.123 39.000 -0.072 0.000 1.214 84 F HN 0.787 nan 8.300 nan 0.000 0.536 93 P HA 0.070 nan 4.420 nan 0.000 0.269 93 P C -0.010 177.312 177.300 0.037 0.000 1.209 93 P CA -0.090 63.028 63.100 0.030 0.000 0.776 93 P CB 0.406 32.131 31.700 0.042 0.000 0.876 94 T N -0.413 114.157 114.554 0.028 0.000 2.754 94 T HA 0.195 4.546 4.350 0.001 0.000 0.286 94 T C -1.856 172.869 174.700 0.041 0.000 0.997 94 T CA -1.372 60.747 62.100 0.032 0.000 0.982 94 T CB 0.171 69.050 68.868 0.019 0.000 1.027 94 T HN 0.124 nan 8.240 nan 0.000 0.529 95 P HA 0.003 nan 4.420 nan 0.000 0.220 95 P C 1.181 178.472 177.300 -0.014 0.000 1.148 95 P CA 0.813 63.957 63.100 0.073 0.000 0.803 95 P CB 0.046 31.810 31.700 0.108 0.000 0.782 96 E N -0.714 119.483 120.200 -0.005 0.000 2.072 96 E HA -0.143 4.208 4.350 0.001 0.000 0.191 96 E C 1.720 178.310 176.600 -0.017 0.000 0.985 96 E CA 1.239 57.628 56.400 -0.019 0.000 0.801 96 E CB -0.971 28.728 29.700 -0.001 0.000 0.750 96 E HN 0.384 nan 8.360 nan 0.000 0.452 97 N N 0.124 118.820 118.700 -0.006 0.000 2.058 97 N HA -0.114 4.627 4.740 0.001 0.000 0.191 97 N C 1.777 177.308 175.510 0.035 0.000 1.037 97 N CA 0.855 53.913 53.050 0.015 0.000 0.848 97 N CB -0.161 38.331 38.487 0.009 0.000 1.021 97 N HN 0.033 nan 8.380 nan 0.000 0.422 98 L N 0.980 122.193 121.223 -0.016 0.000 2.013 98 L HA -0.273 4.067 4.340 0.001 0.000 0.212 98 L C 2.775 179.433 176.870 -0.354 0.000 1.073 98 L CA 1.325 56.142 54.840 -0.038 0.000 0.753 98 L CB -0.585 41.493 42.059 0.033 0.000 0.890 98 L HN 0.276 nan 8.230 nan 0.000 0.432 99 Q N -0.436 118.967 119.800 -0.662 0.000 2.061 99 Q HA -0.300 4.041 4.340 0.001 0.000 0.204 99 Q C 2.287 178.262 176.000 -0.042 0.000 0.984 99 Q CA 2.016 57.412 55.803 -0.679 0.000 0.846 99 Q CB -0.470 28.050 28.738 -0.363 0.000 0.902 99 Q HN 0.481 nan 8.270 nan 0.000 0.421 100 H N -0.241 118.803 119.070 -0.042 0.000 2.321 100 H HA -0.092 4.465 4.556 0.001 0.000 0.300 100 H C 1.917 177.335 175.328 0.151 0.000 1.087 100 H CA 2.044 58.131 56.048 0.066 0.000 1.319 100 H CB -0.190 29.590 29.762 0.030 0.000 1.379 100 H HN 0.399 nan 8.280 nan 0.000 0.501 101 M N -0.702 119.107 119.600 0.349 0.000 2.108 101 M HA -0.187 4.294 4.480 0.001 0.000 0.261 101 M C 2.399 178.951 176.300 0.420 0.000 1.066 101 M CA 1.678 57.205 55.300 0.378 0.000 1.107 101 M CB -0.474 32.350 32.600 0.374 0.000 1.356 101 M HN 0.175 nan 8.290 nan 0.000 0.406 102 F N 0.242 120.285 119.950 0.155 0.000 2.075 102 F HA -0.270 4.257 4.527 0.001 0.000 0.297 102 F C 2.196 178.087 175.800 0.150 0.000 1.113 102 F CA 2.084 60.098 58.000 0.024 0.000 1.218 102 F CB -0.295 38.451 39.000 -0.422 0.000 0.984 102 F HN 0.134 nan 8.300 nan 0.000 0.472 103 H N -1.154 118.107 119.070 0.319 0.000 2.428 103 H HA -0.105 4.451 4.556 0.001 0.000 0.296 103 H C 2.044 177.361 175.328 -0.019 0.000 1.062 103 H CA 1.464 57.600 56.048 0.148 0.000 1.350 103 H CB -0.333 29.479 29.762 0.083 0.000 1.403 103 H HN 0.244 nan 8.280 nan 0.000 0.533 104 Q N 0.293 120.116 119.800 0.039 0.000 2.119 104 Q HA -0.044 4.296 4.340 0.001 0.000 0.201 104 Q C 2.527 178.515 176.000 -0.020 0.000 0.972 104 Q CA 1.559 57.347 55.803 -0.024 0.000 0.847 104 Q CB -0.631 28.109 28.738 0.004 0.000 0.903 104 Q HN 0.524 nan 8.270 nan 0.000 0.433 105 G N 0.060 108.879 108.800 0.032 0.000 2.432 105 G HA2 -0.205 3.755 3.960 0.001 0.000 0.219 105 G HA3 -0.205 3.755 3.960 0.001 0.000 0.219 105 G C 1.430 176.008 174.900 -0.536 0.000 1.135 105 G CA 0.798 45.801 45.100 -0.162 0.000 0.767 105 G HN 0.405 nan 8.290 nan 0.000 0.550 106 I N 0.532 120.799 120.570 -0.504 0.000 2.252 106 I HA -0.101 4.070 4.170 0.001 0.000 0.245 106 I C 2.678 178.640 176.117 -0.260 0.000 1.102 106 I CA 0.908 61.916 61.300 -0.487 0.000 1.385 106 I CB -0.026 37.771 38.000 -0.339 0.000 1.064 106 I HN 0.105 nan 8.210 nan 0.000 0.414 107 E N 0.793 120.900 120.200 -0.156 0.000 2.051 107 E HA -0.198 4.153 4.350 0.001 0.000 0.192 107 E C 2.281 178.810 176.600 -0.118 0.000 0.991 107 E CA 1.341 57.682 56.400 -0.098 0.000 0.799 107 E CB -0.390 29.277 29.700 -0.056 0.000 0.748 107 E HN 0.522 nan 8.360 nan 0.000 0.449 108 I N 0.933 121.422 120.570 -0.135 0.000 2.163 108 I HA -0.292 3.878 4.170 0.001 0.000 0.243 108 I C 2.505 178.508 176.117 -0.190 0.000 1.085 108 I CA 1.038 62.259 61.300 -0.132 0.000 1.347 108 I CB -0.253 37.681 38.000 -0.111 0.000 1.044 108 I HN 0.039 nan 8.210 nan 0.000 0.408 109 L N -0.015 121.041 121.223 -0.278 0.000 2.056 109 L HA -0.215 4.126 4.340 0.001 0.000 0.207 109 L C 2.070 178.747 176.870 -0.322 0.000 1.078 109 L CA 1.215 55.830 54.840 -0.375 0.000 0.749 109 L CB -0.622 41.159 42.059 -0.463 0.000 0.901 109 L HN 0.226 nan 8.230 nan 0.000 0.433 110 D N -0.657 119.641 120.400 -0.169 0.000 2.224 110 D HA -0.130 4.510 4.640 0.001 0.000 0.205 110 D C 2.254 178.513 176.300 -0.068 0.000 0.965 110 D CA 1.458 55.424 54.000 -0.056 0.000 0.852 110 D CB -0.045 40.745 40.800 -0.016 0.000 0.947 110 D HN 0.272 nan 8.370 nan 0.000 0.494 111 S N -0.451 115.195 115.700 -0.090 0.000 2.660 111 S HA 0.282 4.752 4.470 0.001 0.000 0.223 111 S C 0.829 175.380 174.600 -0.081 0.000 0.963 111 S CA -0.186 57.973 58.200 -0.068 0.000 0.932 111 S CB -0.069 63.096 63.200 -0.059 0.000 0.775 111 S HN 0.162 nan 8.310 nan 0.000 0.531 112 A N 1.662 124.408 122.820 -0.124 0.000 2.246 112 A HA 0.574 4.895 4.320 0.001 0.000 0.291 112 A C 0.786 178.311 177.584 -0.099 0.000 1.103 112 A CA -0.883 51.074 52.037 -0.133 0.000 0.844 112 A CB 0.306 19.177 19.000 -0.216 0.000 1.136 112 A HN 0.410 nan 8.150 nan 0.000 0.500 113 R N 0.526 120.975 120.500 -0.085 0.000 4.902 113 R HA 0.220 4.561 4.340 0.001 0.000 0.201 113 R C -0.936 175.334 176.300 -0.049 0.000 2.020 113 R CA 0.367 56.436 56.100 -0.053 0.000 1.674 113 R CB -0.866 29.408 30.300 -0.043 0.000 1.349 113 R HN 0.695 nan 8.270 nan 0.000 0.813 114 M N 1.241 120.812 119.600 -0.047 0.000 2.593 114 M HA 0.432 4.912 4.480 0.001 0.000 0.290 114 M C -0.764 175.612 176.300 0.126 0.000 1.244 114 M CA -0.932 54.376 55.300 0.013 0.000 0.857 114 M CB 2.734 35.281 32.600 -0.089 0.000 1.738 114 M HN -0.059 nan 8.290 nan 0.000 0.461 115 I N 1.831 122.504 120.570 0.172 0.000 2.339 115 I HA 0.243 4.413 4.170 0.001 0.000 0.290 115 I C -0.084 176.139 176.117 0.178 0.000 0.994 115 I CA -0.699 60.691 61.300 0.150 0.000 1.191 115 I CB 1.175 39.214 38.000 0.065 0.000 1.343 115 I HN 0.588 nan 8.210 nan 0.000 0.458 116 N N 6.598 125.363 118.700 0.109 0.000 2.402 116 N HA 0.047 4.787 4.740 0.001 0.000 0.259 116 N C 0.381 175.826 175.510 -0.109 0.000 1.167 116 N CA -0.109 52.817 53.050 -0.207 0.000 0.949 116 N CB 1.143 39.530 38.487 -0.167 0.000 1.212 116 N HN 0.517 nan 8.380 nan 0.000 0.493 117 V N 1.186 121.039 119.914 -0.102 0.000 3.342 117 V HA 0.155 4.276 4.120 0.001 0.000 0.322 117 V C 1.515 177.701 176.094 0.154 0.000 1.370 117 V CA -0.107 62.232 62.300 0.065 0.000 1.170 117 V CB -0.675 31.191 31.823 0.072 0.000 1.101 117 V HN 0.399 nan 8.190 nan 0.000 0.442 118 T N 0.995 115.514 114.554 -0.059 0.000 2.635 118 T HA -0.207 4.144 4.350 0.001 0.000 0.267 118 T C 1.562 176.255 174.700 -0.012 0.000 1.040 118 T CA 2.501 64.559 62.100 -0.069 0.000 1.156 118 T CB -0.551 68.043 68.868 -0.458 0.000 0.863 118 T HN 0.740 nan 8.240 nan 0.000 0.430 119 H N 0.633 119.784 119.070 0.134 0.000 2.553 119 H HA 0.226 4.783 4.556 0.001 0.000 0.269 119 H C 1.768 177.167 175.328 0.118 0.000 1.011 119 H CA 0.337 56.452 56.048 0.112 0.000 1.150 119 H CB -0.247 29.535 29.762 0.035 0.000 1.339 119 H HN 0.344 nan 8.280 nan 0.000 0.604 120 L N -0.267 121.086 121.223 0.216 0.000 2.416 120 L HA 0.214 4.554 4.340 0.001 0.000 0.216 120 L C 1.367 178.259 176.870 0.037 0.000 1.098 120 L CA -0.051 54.903 54.840 0.191 0.000 0.840 120 L CB 0.130 42.372 42.059 0.304 0.000 0.981 120 L HN 0.094 nan 8.230 nan 0.000 0.462 121 A N 0.425 123.095 122.820 -0.249 0.000 2.264 121 A HA 0.484 4.804 4.320 0.001 0.000 0.304 121 A C -0.750 176.623 177.584 -0.352 0.000 1.100 121 A CA -0.387 51.199 52.037 -0.752 0.000 0.839 121 A CB 0.795 18.722 19.000 -1.787 0.000 1.121 121 A HN 0.048 nan 8.150 nan 0.000 0.496 122 L N 0.705 121.690 121.223 -0.396 0.000 2.275 122 L HA 0.588 4.928 4.340 0.001 0.000 0.288 122 L C -1.481 175.215 176.870 -0.289 0.000 1.046 122 L CA -0.147 54.590 54.840 -0.171 0.000 0.805 122 L CB 0.367 42.359 42.059 -0.111 0.000 1.193 122 L HN 0.622 nan 8.230 nan 0.000 0.426 123 W N 5.620 126.815 121.300 -0.174 0.000 2.376 123 W HA 0.548 5.208 4.660 0.001 0.000 0.312 123 W C -0.200 176.216 176.519 -0.172 0.000 1.060 123 W CA -0.610 56.620 57.345 -0.191 0.000 1.221 123 W CB 1.054 30.383 29.460 -0.219 0.000 1.281 123 W HN 0.385 nan 8.180 nan 0.000 0.456 124 K N 5.914 126.326 120.400 0.019 0.000 2.604 124 K HA 0.397 4.718 4.320 0.001 0.000 0.247 124 K C -2.648 173.949 176.600 -0.005 0.000 0.956 124 K CA -1.750 54.542 56.287 0.008 0.000 0.896 124 K CB 1.789 34.308 32.500 0.032 0.000 1.131 124 K HN 0.068 nan 8.250 nan 0.000 0.440 125 P HA 0.069 nan 4.420 nan 0.000 0.284 125 P C 0.259 177.684 177.300 0.208 0.000 1.258 125 P CA -0.445 62.633 63.100 -0.036 0.000 0.824 125 P CB 1.780 33.334 31.700 -0.244 0.000 1.038 126 S N 1.175 117.058 115.700 0.304 0.000 2.399 126 S HA -0.026 4.444 4.470 0.001 0.000 0.231 126 S C 0.958 175.749 174.600 0.318 0.000 1.022 126 S CA 0.981 59.359 58.200 0.297 0.000 0.983 126 S CB -0.776 62.621 63.200 0.329 0.000 0.803 126 S HN 0.795 nan 8.310 nan 0.000 0.480 127 S N -0.209 115.757 115.700 0.442 0.000 2.636 127 S HA 0.748 5.218 4.470 0.001 0.000 0.268 127 S C -1.237 173.749 174.600 0.643 0.000 1.159 127 S CA -0.990 57.438 58.200 0.381 0.000 0.815 127 S CB 1.071 64.408 63.200 0.229 0.000 1.130 127 S HN 1.103 nan 8.310 nan 0.000 0.471 128 F N -1.378 118.726 119.950 0.256 0.000 2.725 128 F HA 0.684 5.211 4.527 0.001 0.000 0.311 128 F C -1.195 174.658 175.800 0.090 0.000 1.121 128 F CA -1.060 57.090 58.000 0.250 0.000 0.978 128 F CB 1.141 40.391 39.000 0.417 0.000 1.274 128 F HN 0.869 nan 8.300 nan 0.000 0.440 129 K N 3.459 123.941 120.400 0.135 0.000 2.218 129 K HA 0.519 4.839 4.320 0.001 0.000 0.276 129 K C -0.702 175.964 176.600 0.111 0.000 1.022 129 K CA -0.588 55.711 56.287 0.019 0.000 0.946 129 K CB 0.936 33.461 32.500 0.042 0.000 1.000 129 K HN 0.904 nan 8.250 nan 0.000 0.468 130 L N 3.669 124.888 121.223 -0.007 0.000 2.499 130 L HA 0.008 4.349 4.340 0.001 0.000 0.273 130 L C 1.318 178.226 176.870 0.064 0.000 1.195 130 L CA 1.348 56.227 54.840 0.065 0.000 0.882 130 L CB 0.397 42.456 42.059 -0.000 0.000 1.133 130 L HN 1.203 nan 8.230 nan 0.000 0.483 131 G N 2.568 111.393 108.800 0.041 0.000 2.213 131 G HA2 -0.254 3.706 3.960 0.001 0.000 0.236 131 G HA3 -0.254 3.706 3.960 0.001 0.000 0.236 131 G C 0.370 175.181 174.900 -0.148 0.000 0.991 131 G CA -0.210 44.864 45.100 -0.043 0.000 0.629 131 G HN 0.654 nan 8.290 nan 0.000 0.517 132 N N 1.643 120.285 118.700 -0.097 0.000 2.723 132 N HA 0.269 5.009 4.740 0.001 0.000 0.290 132 N C -2.934 172.539 175.510 -0.061 0.000 1.882 132 N CA -0.707 52.267 53.050 -0.125 0.000 0.851 132 N CB 2.409 40.929 38.487 0.054 0.000 1.234 132 N HN 0.345 nan 8.380 nan 0.000 0.491 133 P HA 0.037 nan 4.420 nan 0.000 0.275 133 P C 1.254 178.411 177.300 -0.238 0.000 1.266 133 P CA -0.329 62.468 63.100 -0.506 0.000 0.793 133 P CB 1.857 33.128 31.700 -0.715 0.000 1.074 134 V N 0.782 120.460 119.914 -0.394 0.000 2.490 134 V HA -0.205 3.915 4.120 0.001 0.000 0.250 134 V C 1.826 177.761 176.094 -0.265 0.000 1.061 134 V CA 2.069 64.122 62.300 -0.411 0.000 1.064 134 V CB -1.243 30.260 31.823 -0.534 0.000 0.670 134 V HN 0.481 nan 8.190 nan 0.000 0.461 135 D N -0.241 120.003 120.400 -0.261 0.000 2.221 135 D HA -0.183 4.458 4.640 0.001 0.000 0.204 135 D C 1.830 178.175 176.300 0.076 0.000 0.982 135 D CA 1.160 55.075 54.000 -0.142 0.000 0.857 135 D CB -0.184 40.541 40.800 -0.124 0.000 0.934 135 D HN 0.465 nan 8.370 nan 0.000 0.475 136 F N 1.056 120.931 119.950 -0.125 0.000 2.546 136 F HA 0.058 4.585 4.527 0.001 0.000 0.298 136 F C 2.308 178.067 175.800 -0.068 0.000 1.120 136 F CA -0.330 57.602 58.000 -0.114 0.000 1.456 136 F CB -0.699 38.210 39.000 -0.152 0.000 1.088 136 F HN -0.100 nan 8.300 nan 0.000 0.572 137 A N -0.828 122.056 122.820 0.106 0.000 2.308 137 A HA 0.283 4.604 4.320 0.001 0.000 0.217 137 A C 1.483 179.015 177.584 -0.086 0.000 1.216 137 A CA 0.271 52.333 52.037 0.042 0.000 0.864 137 A CB -0.427 18.592 19.000 0.031 0.000 0.902 137 A HN 0.325 nan 8.150 nan 0.000 0.499 138 L N -0.694 120.453 121.223 -0.126 0.000 3.184 138 L HA 0.193 4.534 4.340 0.001 0.000 0.283 138 L C 0.663 177.572 176.870 0.064 0.000 1.218 138 L CA 0.249 54.993 54.840 -0.159 0.000 1.028 138 L CB 0.435 42.244 42.059 -0.416 0.000 1.400 138 L HN 0.289 nan 8.230 nan 0.000 0.591 139 D N -1.745 118.696 120.400 0.068 0.000 2.339 139 D HA -0.075 4.565 4.640 0.001 0.000 0.217 139 D C 0.078 176.431 176.300 0.089 0.000 1.050 139 D CA -0.025 54.014 54.000 0.064 0.000 0.856 139 D CB -0.043 40.761 40.800 0.007 0.000 0.922 139 D HN 0.042 nan 8.370 nan 0.000 0.518 140 D N -0.029 120.474 120.400 0.172 0.000 2.870 140 D HA -0.196 4.445 4.640 0.001 0.000 0.228 140 D C -0.646 175.797 176.300 0.240 0.000 1.147 140 D CA 0.614 54.757 54.000 0.237 0.000 0.757 140 D CB -1.792 39.086 40.800 0.130 0.000 1.091 140 D HN 0.411 nan 8.370 nan 0.000 0.429 141 N N -0.235 118.523 118.700 0.097 0.000 2.399 141 N HA 0.122 4.862 4.740 0.001 0.000 0.284 141 N C 0.292 175.415 175.510 -0.645 0.000 1.025 141 N CA -0.504 52.463 53.050 -0.139 0.000 0.885 141 N CB 1.156 39.531 38.487 -0.186 0.000 1.339 141 N HN -0.003 nan 8.380 nan 0.000 0.487 142 Y N 3.311 122.976 120.300 -1.059 0.000 2.263 142 Y HA -0.066 4.485 4.550 0.001 0.000 0.292 142 Y C 1.876 177.384 175.900 -0.654 0.000 1.130 142 Y CA 2.673 59.878 58.100 -1.491 0.000 1.179 142 Y CB -0.198 37.638 38.460 -1.040 0.000 0.998 142 Y HN 0.647 nan 8.280 nan 0.000 0.532 143 D N -0.370 119.714 120.400 -0.527 0.000 2.363 143 D HA 0.059 4.699 4.640 0.001 0.000 0.220 143 D C 0.958 176.902 176.300 -0.594 0.000 0.994 143 D CA 1.011 54.728 54.000 -0.473 0.000 0.890 143 D CB -0.697 39.956 40.800 -0.244 0.000 0.906 143 D HN 0.450 nan 8.370 nan 0.000 0.530 144 T N -1.793 112.353 114.554 -0.680 0.000 2.888 144 T HA 0.641 4.991 4.350 0.001 0.000 0.284 144 T C -0.499 173.846 174.700 -0.591 0.000 1.017 144 T CA -0.809 60.735 62.100 -0.926 0.000 1.022 144 T CB 1.524 69.661 68.868 -1.219 0.000 1.013 144 T HN 0.514 nan 8.240 nan 0.000 0.465 145 F N -1.308 118.502 119.950 -0.232 0.000 2.641 145 F HA 0.690 5.217 4.527 0.001 0.000 0.308 145 F C -1.163 174.687 175.800 0.084 0.000 1.105 145 F CA -2.388 55.532 58.000 -0.133 0.000 0.964 145 F CB 0.607 39.336 39.000 -0.451 0.000 1.294 145 F HN 0.849 nan 8.300 nan 0.000 0.442 146 W N 3.797 125.201 121.300 0.174 0.000 2.238 146 W HA 0.556 5.216 4.660 0.001 0.000 0.321 146 W C -1.037 175.586 176.519 0.173 0.000 1.293 146 W CA -0.491 56.910 57.345 0.094 0.000 1.204 146 W CB 0.998 30.468 29.460 0.017 0.000 1.167 146 W HN 0.851 nan 8.180 nan 0.000 0.553 147 Q N 5.098 124.619 119.800 -0.465 0.000 2.292 147 Q HA 0.382 4.723 4.340 0.001 0.000 0.270 147 Q C -0.141 175.392 176.000 -0.778 0.000 1.024 147 Q CA -0.610 54.884 55.803 -0.515 0.000 0.768 147 Q CB 1.531 30.259 28.738 -0.018 0.000 1.250 147 Q HN 0.626 nan 8.270 nan 0.000 0.447 148 S N 2.245 117.317 115.700 -1.046 0.000 2.606 148 S HA 0.238 4.709 4.470 0.001 0.000 0.257 148 S C -0.156 174.289 174.600 -0.259 0.000 1.327 148 S CA -0.232 57.601 58.200 -0.610 0.000 0.984 148 S CB 1.013 63.659 63.200 -0.922 0.000 0.941 148 S HN 0.729 nan 8.310 nan 0.000 0.576 149 D N -0.730 119.619 120.400 -0.086 0.000 2.823 149 D HA 0.507 5.148 4.640 0.001 0.000 0.255 149 D C -0.262 176.066 176.300 0.048 0.000 1.257 149 D CA 0.321 54.305 54.000 -0.026 0.000 0.803 149 D CB 0.345 41.124 40.800 -0.034 0.000 1.384 149 D HN 0.971 nan 8.370 nan 0.000 0.541 150 G N -0.620 108.253 108.800 0.120 0.000 2.428 150 G HA2 0.545 4.505 3.960 0.001 0.000 0.304 150 G HA3 0.545 4.505 3.960 0.001 0.000 0.304 150 G C -0.100 174.947 174.900 0.246 0.000 1.303 150 G CA -0.263 44.940 45.100 0.172 0.000 0.825 150 G HN 0.358 nan 8.290 nan 0.000 0.484 151 G N -1.114 107.777 108.800 0.152 0.000 2.606 151 G HA2 0.496 4.457 3.960 0.001 0.000 0.252 151 G HA3 0.496 4.457 3.960 0.001 0.000 0.252 151 G C -0.038 174.851 174.900 -0.018 0.000 1.206 151 G CA -0.213 44.936 45.100 0.082 0.000 0.861 151 G HN 0.648 nan 8.290 nan 0.000 0.561 152 Q N 0.322 120.041 119.800 -0.135 0.000 2.260 152 Q HA 0.336 4.676 4.340 0.001 0.000 0.242 152 Q C -1.869 174.059 176.000 -0.118 0.000 0.932 152 Q CA -1.283 54.332 55.803 -0.314 0.000 0.891 152 Q CB 1.067 29.669 28.738 -0.227 0.000 1.222 152 Q HN 0.454 nan 8.270 nan 0.000 0.453 153 P HA 0.164 nan 4.420 nan 0.000 0.281 153 P C -1.033 176.226 177.300 -0.068 0.000 1.249 153 P CA -0.288 62.756 63.100 -0.093 0.000 0.810 153 P CB 0.951 32.675 31.700 0.039 0.000 1.008 154 H N 0.359 119.638 119.070 0.349 0.000 2.508 154 H HA 0.392 4.948 4.556 0.001 0.000 0.358 154 H C 0.057 175.737 175.328 0.586 0.000 1.212 154 H CA -0.036 56.274 56.048 0.437 0.000 1.356 154 H CB 1.397 31.408 29.762 0.414 0.000 1.525 154 H HN 0.500 nan 8.280 nan 0.000 0.578 155 Q N 1.121 121.325 119.800 0.673 0.000 2.379 155 Q HA 0.454 4.794 4.340 0.001 0.000 0.278 155 Q C -1.975 174.284 176.000 0.431 0.000 1.068 155 Q CA -1.006 55.102 55.803 0.509 0.000 0.816 155 Q CB 2.210 31.125 28.738 0.295 0.000 1.387 155 Q HN 0.365 nan 8.270 nan 0.000 0.413 156 L N 3.079 124.511 121.223 0.348 0.000 2.404 156 L HA 0.535 4.875 4.340 0.001 0.000 0.272 156 L C -1.887 175.015 176.870 0.053 0.000 0.980 156 L CA -0.156 54.776 54.840 0.153 0.000 0.836 156 L CB 1.905 44.099 42.059 0.225 0.000 1.238 156 L HN 0.605 nan 8.230 nan 0.000 0.408 157 D N 5.429 125.824 120.400 -0.007 0.000 2.217 157 D HA 0.582 5.222 4.640 0.001 0.000 0.243 157 D C -0.577 175.557 176.300 -0.276 0.000 1.054 157 D CA 0.339 54.285 54.000 -0.090 0.000 0.838 157 D CB 1.946 42.818 40.800 0.120 0.000 1.162 157 D HN 0.401 nan 8.370 nan 0.000 0.472 158 I N 2.010 122.268 120.570 -0.521 0.000 2.418 158 I HA 0.385 4.556 4.170 0.001 0.000 0.287 158 I C -0.629 175.161 176.117 -0.545 0.000 1.008 158 I CA -0.803 60.012 61.300 -0.809 0.000 1.104 158 I CB 1.524 38.874 38.000 -1.083 0.000 1.264 158 I HN 0.082 nan 8.210 nan 0.000 0.438 159 M N 7.450 126.761 119.600 -0.481 0.000 2.197 159 M HA 0.556 5.037 4.480 0.001 0.000 0.301 159 M C -1.736 174.381 176.300 -0.305 0.000 0.987 159 M CA -0.151 55.041 55.300 -0.181 0.000 0.921 159 M CB 1.233 33.840 32.600 0.011 0.000 1.569 159 M HN 0.297 nan 8.290 nan 0.000 0.431 160 F N 1.367 121.270 119.950 -0.078 0.000 2.403 160 F HA 0.407 4.934 4.527 0.001 0.000 0.326 160 F C 1.583 177.366 175.800 -0.027 0.000 1.081 160 F CA 0.225 58.187 58.000 -0.064 0.000 1.041 160 F CB 1.609 40.568 39.000 -0.068 0.000 1.234 160 F HN 0.782 nan 8.300 nan 0.000 0.503 161 S N -0.080 115.737 115.700 0.194 0.000 2.515 161 S HA -0.006 4.464 4.470 0.001 0.000 0.231 161 S C 0.043 174.698 174.600 0.090 0.000 0.987 161 S CA 0.678 58.940 58.200 0.104 0.000 0.936 161 S CB -0.575 62.674 63.200 0.082 0.000 0.766 161 S HN 0.657 nan 8.310 nan 0.000 0.528 162 K N 0.081 120.547 120.400 0.111 0.000 2.571 162 K HA 0.461 4.782 4.320 0.001 0.000 0.289 162 K C -0.993 175.609 176.600 0.004 0.000 1.028 162 K CA -1.103 55.210 56.287 0.044 0.000 0.895 162 K CB 0.459 32.967 32.500 0.013 0.000 1.534 162 K HN -0.023 nan 8.250 nan 0.000 0.421 163 R N 1.494 121.977 120.500 -0.029 0.000 2.446 163 R HA 0.142 4.483 4.340 0.001 0.000 0.314 163 R C -0.479 175.724 176.300 -0.161 0.000 1.003 163 R CA 0.037 56.094 56.100 -0.072 0.000 1.018 163 R CB 0.205 30.476 30.300 -0.049 0.000 0.945 163 R HN 0.557 nan 8.270 nan 0.000 0.419 164 M N 2.504 121.937 119.600 -0.279 0.000 2.573 164 M HA 0.235 4.716 4.480 0.001 0.000 0.309 164 M C -0.629 175.486 176.300 -0.308 0.000 1.202 164 M CA -0.615 54.444 55.300 -0.401 0.000 0.975 164 M CB 1.641 33.734 32.600 -0.845 0.000 1.600 164 M HN 0.494 nan 8.290 nan 0.000 0.479 165 D N 2.450 122.686 120.400 -0.274 0.000 2.485 165 D HA 0.288 4.928 4.640 0.001 0.000 0.256 165 D C -0.274 175.884 176.300 -0.237 0.000 1.141 165 D CA -0.236 53.625 54.000 -0.232 0.000 0.942 165 D CB 0.494 41.197 40.800 -0.161 0.000 1.003 165 D HN 0.253 nan 8.370 nan 0.000 0.507 166 I N 1.921 122.305 120.570 -0.310 0.000 2.494 166 I HA -0.020 4.151 4.170 0.001 0.000 0.289 166 I C 1.908 177.859 176.117 -0.276 0.000 1.106 166 I CA -0.259 60.902 61.300 -0.231 0.000 1.369 166 I CB -0.047 37.839 38.000 -0.189 0.000 1.410 166 I HN 0.387 nan 8.210 nan 0.000 0.523 167 C N 4.940 124.228 119.300 -0.021 0.000 2.674 167 C HA 0.445 4.905 4.460 0.001 0.000 0.276 167 C C 0.751 175.913 174.990 0.287 0.000 1.300 167 C CA -0.326 58.719 59.018 0.045 0.000 1.732 167 C CB -0.252 27.503 27.740 0.023 0.000 2.076 167 C HN 0.485 nan 8.230 nan 0.000 0.548 168 V N 1.478 121.614 119.914 0.370 0.000 2.777 168 V HA 0.450 4.571 4.120 0.001 0.000 0.306 168 V C -0.878 175.446 176.094 0.382 0.000 1.112 168 V CA -0.297 62.218 62.300 0.358 0.000 0.917 168 V CB 1.854 33.773 31.823 0.161 0.000 1.018 168 V HN 0.512 nan 8.190 nan 0.000 0.426 169 M N 4.668 124.386 119.600 0.197 0.000 2.085 169 M HA 0.836 5.316 4.480 0.001 0.000 0.309 169 M C -0.485 175.899 176.300 0.139 0.000 0.947 169 M CA -0.410 54.984 55.300 0.156 0.000 0.918 169 M CB 1.273 33.876 32.600 0.004 0.000 1.504 169 M HN 0.798 nan 8.290 nan 0.000 0.420 170 A N 6.540 129.503 122.820 0.237 0.000 2.292 170 A HA 0.832 5.153 4.320 0.001 0.000 0.319 170 A C -0.995 176.854 177.584 0.441 0.000 1.206 170 A CA -0.634 51.583 52.037 0.300 0.000 0.835 170 A CB 0.549 19.672 19.000 0.206 0.000 1.164 170 A HN 0.922 nan 8.150 nan 0.000 0.505 171 I N 1.653 122.448 120.570 0.374 0.000 2.533 171 I HA 0.291 4.461 4.170 0.001 0.000 0.290 171 I C -1.152 174.801 176.117 -0.273 0.000 1.056 171 I CA -0.397 60.919 61.300 0.027 0.000 1.057 171 I CB 2.116 39.943 38.000 -0.288 0.000 1.240 171 I HN 0.694 nan 8.210 nan 0.000 0.423 172 F N 6.712 126.140 119.950 -0.870 0.000 2.404 172 F HA 0.543 5.070 4.527 0.001 0.000 0.358 172 F C -1.150 174.296 175.800 -0.589 0.000 1.120 172 F CA -0.311 57.090 58.000 -0.999 0.000 1.144 172 F CB 0.393 38.588 39.000 -1.342 0.000 1.133 172 F HN 0.146 nan 8.300 nan 0.000 0.495 173 F N 3.760 123.297 119.950 -0.687 0.000 2.520 173 F HA 0.482 5.009 4.527 0.001 0.000 0.322 173 F C 0.023 175.456 175.800 -0.612 0.000 1.103 173 F CA -0.852 56.904 58.000 -0.407 0.000 0.926 173 F CB 2.136 41.041 39.000 -0.158 0.000 1.154 173 F HN 0.325 nan 8.300 nan 0.000 0.453 174 S N 4.187 119.821 115.700 -0.111 0.000 2.511 174 S HA 0.306 4.776 4.470 0.001 0.000 0.233 174 S C 0.379 174.974 174.600 -0.008 0.000 1.104 174 S CA -0.562 57.581 58.200 -0.095 0.000 1.129 174 S CB 0.492 63.702 63.200 0.016 0.000 1.159 174 S HN 0.755 nan 8.310 nan 0.000 0.451 175 M N 3.683 123.240 119.600 -0.071 0.000 2.213 175 M HA -0.051 4.429 4.480 0.001 0.000 0.263 175 M C 1.456 177.714 176.300 -0.070 0.000 1.062 175 M CA 1.481 56.697 55.300 -0.141 0.000 1.105 175 M CB -0.182 32.227 32.600 -0.318 0.000 1.385 175 M HN 0.601 nan 8.290 nan 0.000 0.417 176 I N 0.220 120.777 120.570 -0.021 0.000 2.163 176 I HA -0.168 4.003 4.170 0.001 0.000 0.240 176 I C 2.644 178.796 176.117 0.059 0.000 1.081 176 I CA 1.630 62.941 61.300 0.018 0.000 1.353 176 I CB -1.655 36.371 38.000 0.043 0.000 1.054 176 I HN 0.203 nan 8.210 nan 0.000 0.407 177 A N 0.199 123.085 122.820 0.109 0.000 1.897 177 A HA -0.146 4.174 4.320 0.001 0.000 0.215 177 A C 1.918 179.544 177.584 0.070 0.000 1.181 177 A CA 1.548 53.669 52.037 0.139 0.000 0.620 177 A CB -0.420 18.742 19.000 0.270 0.000 0.821 177 A HN 0.356 nan 8.150 nan 0.000 0.443 178 D N -0.815 119.619 120.400 0.057 0.000 2.333 178 D HA 0.077 4.718 4.640 0.001 0.000 0.208 178 D C 0.791 177.113 176.300 0.036 0.000 0.984 178 D CA 0.700 54.719 54.000 0.032 0.000 0.873 178 D CB -0.056 40.773 40.800 0.048 0.000 0.935 178 D HN 0.631 nan 8.370 nan 0.000 0.521 179 E N 0.013 120.220 120.200 0.012 0.000 3.428 179 E HA -0.338 4.012 4.350 0.001 0.000 0.443 179 E C 1.341 177.926 176.600 -0.024 0.000 1.604 179 E CA 1.931 58.326 56.400 -0.009 0.000 1.328 179 E CB -1.325 28.380 29.700 0.008 0.000 1.408 179 E HN 0.307 nan 8.360 nan 0.000 0.437 180 S N -0.026 115.623 115.700 -0.085 0.000 2.515 180 S HA -0.086 4.384 4.470 0.001 0.000 0.231 180 S C 1.638 176.053 174.600 -0.309 0.000 0.987 180 S CA 1.225 59.312 58.200 -0.188 0.000 0.936 180 S CB -0.250 62.780 63.200 -0.282 0.000 0.766 180 S HN 0.418 nan 8.310 nan 0.000 0.528 181 Y N 1.934 122.069 120.300 -0.276 0.000 2.490 181 Y HA 0.500 5.051 4.550 0.001 0.000 0.281 181 Y C 1.409 177.188 175.900 -0.202 0.000 1.174 181 Y CA -0.103 57.738 58.100 -0.432 0.000 1.295 181 Y CB -0.300 37.458 38.460 -1.170 0.000 1.062 181 Y HN 0.372 nan 8.280 nan 0.000 0.522 182 A N 1.860 124.720 122.820 0.067 0.000 2.354 182 A HA 0.359 4.680 4.320 0.001 0.000 0.281 182 A C -2.485 175.271 177.584 0.286 0.000 1.174 182 A CA -1.643 50.503 52.037 0.181 0.000 0.828 182 A CB -0.184 18.890 19.000 0.122 0.000 1.099 182 A HN -0.036 nan 8.150 nan 0.000 0.516 183 P HA 0.093 nan 4.420 nan 0.000 0.268 183 P C 0.735 178.146 177.300 0.186 0.000 1.205 183 P CA 0.154 63.441 63.100 0.312 0.000 0.771 183 P CB 1.047 33.068 31.700 0.535 0.000 0.858 184 S N 2.077 117.757 115.700 -0.034 0.000 2.506 184 S HA 0.226 4.696 4.470 0.001 0.000 0.219 184 S C 0.331 174.862 174.600 -0.116 0.000 1.031 184 S CA 0.051 58.066 58.200 -0.307 0.000 0.911 184 S CB -0.219 62.566 63.200 -0.692 0.000 0.812 184 S HN 0.286 nan 8.310 nan 0.000 0.497 185 L N 1.575 122.790 121.223 -0.014 0.000 2.445 185 L HA 0.722 5.062 4.340 0.001 0.000 0.262 185 L C -1.566 175.344 176.870 0.066 0.000 0.974 185 L CA -0.908 53.937 54.840 0.008 0.000 0.822 185 L CB 2.494 44.555 42.059 0.002 0.000 1.339 185 L HN -0.064 nan 8.230 nan 0.000 0.409 186 V N 1.907 121.841 119.914 0.034 0.000 2.638 186 V HA 0.443 4.563 4.120 0.001 0.000 0.306 186 V C -0.580 175.499 176.094 -0.025 0.000 1.052 186 V CA -0.853 61.425 62.300 -0.038 0.000 0.885 186 V CB 2.371 34.223 31.823 0.048 0.000 0.999 186 V HN 0.625 nan 8.190 nan 0.000 0.424 187 K N 2.930 123.308 120.400 -0.037 0.000 2.274 187 K HA 0.742 5.063 4.320 0.001 0.000 0.262 187 K C -1.270 175.312 176.600 -0.030 0.000 0.961 187 K CA -0.614 55.709 56.287 0.060 0.000 0.833 187 K CB 2.294 34.926 32.500 0.220 0.000 1.102 187 K HN 0.470 nan 8.250 nan 0.000 0.436 188 V N 4.386 124.184 119.914 -0.194 0.000 2.384 188 V HA 0.371 4.491 4.120 0.001 0.000 0.287 188 V C -1.010 174.883 176.094 -0.334 0.000 1.020 188 V CA -0.843 61.346 62.300 -0.185 0.000 0.850 188 V CB 0.348 32.067 31.823 -0.173 0.000 0.987 188 V HN 0.587 nan 8.190 nan 0.000 0.436 189 Y N 2.313 122.632 120.300 0.032 0.000 2.524 189 Y HA 0.872 5.423 4.550 0.001 0.000 0.344 189 Y C 0.295 176.200 175.900 0.008 0.000 1.012 189 Y CA -0.706 57.483 58.100 0.149 0.000 1.068 189 Y CB 2.313 40.895 38.460 0.203 0.000 1.249 189 Y HN 0.781 nan 8.280 nan 0.000 0.468 190 A N 0.595 123.556 122.820 0.235 0.000 2.594 190 A HA 0.929 5.249 4.320 0.001 0.000 0.295 190 A C -0.431 177.302 177.584 0.249 0.000 1.071 190 A CA 0.006 52.032 52.037 -0.018 0.000 0.685 190 A CB 1.579 20.250 19.000 -0.548 0.000 1.285 190 A HN 1.256 nan 8.150 nan 0.000 0.405 191 G N -1.610 107.338 108.800 0.246 0.000 2.392 191 G HA2 0.558 4.518 3.960 0.001 0.000 0.260 191 G HA3 0.558 4.518 3.960 0.001 0.000 0.260 191 G C 0.420 175.458 174.900 0.230 0.000 1.226 191 G CA 0.927 46.185 45.100 0.262 0.000 0.913 191 G HN 2.001 nan 8.290 nan 0.000 0.483 192 H N -1.178 117.988 119.070 0.160 0.000 2.415 192 H HA 0.661 5.218 4.556 0.001 0.000 0.297 192 H C 1.660 177.022 175.328 0.057 0.000 1.048 192 H CA 2.507 58.614 56.048 0.099 0.000 1.365 192 H CB -0.076 29.713 29.762 0.044 0.000 1.421 192 H HN 1.648 nan 8.280 nan 0.000 0.533 193 S N -2.519 113.131 115.700 -0.085 0.000 2.661 193 S HA 0.364 4.834 4.470 0.001 0.000 0.268 193 S C -2.675 171.390 174.600 -0.891 0.000 1.162 193 S CA -0.457 57.436 58.200 -0.512 0.000 0.817 193 S CB 1.546 64.565 63.200 -0.302 0.000 1.141 193 S HN 0.069 nan 8.310 nan 0.000 0.477 194 P HA -0.004 nan 4.420 nan 0.000 0.219 194 P C 1.188 178.323 177.300 -0.275 0.000 1.146 194 P CA 1.459 64.093 63.100 -0.777 0.000 0.808 194 P CB -0.113 31.274 31.700 -0.521 0.000 0.779 195 S N -0.429 115.134 115.700 -0.229 0.000 2.428 195 S HA -0.105 4.366 4.470 0.001 0.000 0.230 195 S C 1.483 176.059 174.600 -0.041 0.000 1.014 195 S CA 1.407 59.545 58.200 -0.103 0.000 0.957 195 S CB -0.629 62.517 63.200 -0.091 0.000 0.784 195 S HN 0.415 nan 8.310 nan 0.000 0.499 196 D N 1.066 121.449 120.400 -0.027 0.000 2.441 196 D HA 0.235 4.876 4.640 0.001 0.000 0.210 196 D C 0.575 176.950 176.300 0.126 0.000 1.102 196 D CA -0.030 53.995 54.000 0.043 0.000 0.840 196 D CB -0.219 40.605 40.800 0.039 0.000 0.990 196 D HN 0.210 nan 8.370 nan 0.000 0.505 197 A N 1.332 124.252 122.820 0.167 0.000 2.609 197 A HA 0.121 4.441 4.320 0.001 0.000 0.232 197 A C 0.441 178.242 177.584 0.361 0.000 1.041 197 A CA 0.293 52.537 52.037 0.346 0.000 0.753 197 A CB -0.041 19.255 19.000 0.493 0.000 0.966 197 A HN 0.416 nan 8.150 nan 0.000 0.510 198 R N 1.838 122.613 120.500 0.459 0.000 2.740 198 R HA 0.523 4.864 4.340 0.001 0.000 0.282 198 R C -0.900 175.700 176.300 0.500 0.000 0.969 198 R CA -0.788 55.556 56.100 0.407 0.000 0.918 198 R CB 0.893 31.320 30.300 0.212 0.000 1.175 198 R HN 0.685 nan 8.270 nan 0.000 0.464 199 F N 3.454 123.526 119.950 0.204 0.000 2.538 199 F HA 0.109 4.637 4.527 0.001 0.000 0.371 199 F C -0.551 175.170 175.800 -0.132 0.000 1.087 199 F CA 0.577 58.502 58.000 -0.125 0.000 1.250 199 F CB 0.464 39.372 39.000 -0.154 0.000 1.110 199 F HN 0.627 nan 8.300 nan 0.000 0.570 200 Y N 3.341 123.001 120.300 -1.067 0.000 2.664 200 Y HA 0.290 4.841 4.550 0.001 0.000 0.278 200 Y C 0.405 175.714 175.900 -0.985 0.000 1.130 200 Y CA -0.052 57.604 58.100 -0.740 0.000 1.260 200 Y CB 0.473 38.746 38.460 -0.310 0.000 1.369 200 Y HN 0.504 nan 8.280 nan 0.000 0.499 201 K N 0.159 119.913 120.400 -1.077 0.000 2.568 201 K HA 0.420 4.741 4.320 0.001 0.000 0.273 201 K C -1.860 174.551 176.600 -0.314 0.000 0.951 201 K CA -0.759 55.157 56.287 -0.619 0.000 0.854 201 K CB 1.874 34.221 32.500 -0.255 0.000 1.424 201 K HN -0.039 nan 8.250 nan 0.000 0.427 202 M N 5.109 124.733 119.600 0.041 0.000 2.149 202 M HA 0.440 4.920 4.480 0.001 0.000 0.342 202 M C -1.892 174.434 176.300 0.043 0.000 1.068 202 M CA -0.322 55.068 55.300 0.149 0.000 0.991 202 M CB 0.971 33.714 32.600 0.238 0.000 1.596 202 M HN 0.497 nan 8.290 nan 0.000 0.439 203 L N 4.306 125.540 121.223 0.019 0.000 2.272 203 L HA 0.492 4.833 4.340 0.001 0.000 0.289 203 L C -0.219 176.634 176.870 -0.027 0.000 1.032 203 L CA -0.398 54.437 54.840 -0.008 0.000 0.810 203 L CB 1.331 43.392 42.059 0.002 0.000 1.205 203 L HN 0.721 nan 8.230 nan 0.000 0.422 204 E N 3.062 123.244 120.200 -0.030 0.000 2.035 204 E HA 0.239 4.589 4.350 0.001 0.000 0.271 204 E C -0.916 175.643 176.600 -0.068 0.000 0.953 204 E CA -0.597 55.780 56.400 -0.038 0.000 0.777 204 E CB 1.364 31.058 29.700 -0.010 0.000 1.104 204 E HN 0.363 nan 8.360 nan 0.000 0.408 205 V N 6.637 126.478 119.914 -0.121 0.000 2.287 205 V HA 0.107 4.228 4.120 0.001 0.000 0.246 205 V C 1.353 177.477 176.094 0.049 0.000 1.165 205 V CA 0.129 62.335 62.300 -0.156 0.000 1.088 205 V CB -0.046 31.586 31.823 -0.319 0.000 1.242 205 V HN 0.654 nan 8.190 nan 0.000 0.497 206 R N 2.228 122.751 120.500 0.038 0.000 2.066 206 R HA 0.081 4.421 4.340 0.001 0.000 0.224 206 R C 0.672 177.011 176.300 0.065 0.000 1.122 206 R CA 0.858 57.010 56.100 0.088 0.000 0.974 206 R CB 0.173 30.501 30.300 0.048 0.000 0.871 206 R HN 0.645 nan 8.270 nan 0.000 0.435 207 N N -0.025 118.679 118.700 0.006 0.000 2.699 207 N HA 0.176 4.917 4.740 0.001 0.000 0.271 207 N C -2.058 173.427 175.510 -0.041 0.000 1.216 207 N CA -0.213 52.814 53.050 -0.037 0.000 0.844 207 N CB 1.643 40.113 38.487 -0.029 0.000 1.462 207 N HN -0.209 nan 8.380 nan 0.000 0.555 208 V N 2.778 122.658 119.914 -0.057 0.000 2.808 208 V HA 0.597 4.717 4.120 0.001 0.000 0.308 208 V C -0.999 175.064 176.094 -0.052 0.000 1.099 208 V CA -0.910 61.378 62.300 -0.021 0.000 0.920 208 V CB 2.237 34.078 31.823 0.030 0.000 1.014 208 V HN 0.655 nan 8.190 nan 0.000 0.425 209 N N 3.256 121.924 118.700 -0.053 0.000 2.640 209 N HA 0.651 5.391 4.740 0.001 0.000 0.262 209 N C -0.098 175.363 175.510 -0.083 0.000 1.174 209 N CA 0.221 53.216 53.050 -0.091 0.000 0.791 209 N CB 2.275 40.754 38.487 -0.014 0.000 1.279 209 N HN 1.169 nan 8.380 nan 0.000 0.535 210 G N 0.694 109.303 108.800 -0.319 0.000 2.362 210 G HA2 0.045 4.005 3.960 0.001 0.000 0.288 210 G HA3 0.045 4.005 3.960 0.001 0.000 0.288 210 G C -1.992 172.800 174.900 -0.179 0.000 1.305 210 G CA -1.095 43.941 45.100 -0.107 0.000 0.910 210 G HN 0.209 nan 8.290 nan 0.000 0.518 211 W N -0.155 121.247 121.300 0.169 0.000 2.272 211 W HA 0.551 5.211 4.660 0.001 0.000 0.318 211 W C 0.291 176.871 176.519 0.101 0.000 1.255 211 W CA -0.306 57.133 57.345 0.157 0.000 1.200 211 W CB 1.731 31.269 29.460 0.130 0.000 1.170 211 W HN 0.266 nan 8.180 nan 0.000 0.549 212 V N 3.512 123.651 119.914 0.376 0.000 2.448 212 V HA 0.667 4.787 4.120 0.001 0.000 0.295 212 V C -0.125 176.076 176.094 0.178 0.000 1.025 212 V CA -1.173 61.261 62.300 0.223 0.000 0.859 212 V CB 1.314 33.306 31.823 0.283 0.000 0.988 212 V HN 0.590 nan 8.190 nan 0.000 0.431 213 A N 6.553 129.403 122.820 0.049 0.000 2.277 213 A HA 0.772 5.093 4.320 0.001 0.000 0.318 213 A C -0.625 176.931 177.584 -0.046 0.000 1.339 213 A CA -0.420 51.627 52.037 0.016 0.000 0.875 213 A CB 0.150 19.133 19.000 -0.029 0.000 1.158 213 A HN 0.811 nan 8.150 nan 0.000 0.514 214 L N 3.222 124.403 121.223 -0.070 0.000 2.276 214 L HA 0.405 4.746 4.340 0.001 0.000 0.286 214 L C 0.957 177.709 176.870 -0.197 0.000 1.061 214 L CA -0.703 54.024 54.840 -0.189 0.000 0.807 214 L CB 1.026 42.893 42.059 -0.321 0.000 1.177 214 L HN 0.655 nan 8.230 nan 0.000 0.429 215 R N 3.104 123.562 120.500 -0.070 0.000 2.359 215 R HA 0.291 4.631 4.340 0.001 0.000 0.231 215 R C -0.425 176.121 176.300 0.410 0.000 0.913 215 R CA -0.432 55.773 56.100 0.174 0.000 1.075 215 R CB -0.347 30.015 30.300 0.104 0.000 1.087 215 R HN 0.535 nan 8.270 nan 0.000 0.515 226 L N 1.549 122.317 121.223 -0.758 0.000 2.406 226 L HA 0.752 5.092 4.340 0.001 0.000 0.270 226 L C -0.221 176.369 176.870 -0.466 0.000 0.982 226 L CA -0.021 54.420 54.840 -0.665 0.000 0.843 226 L CB 1.266 42.668 42.059 -1.095 0.000 1.225 226 L HN 0.864 nan 8.230 nan 0.000 0.412 227 K N 4.180 124.424 120.400 -0.260 0.000 2.292 227 K HA 0.680 5.000 4.320 0.001 0.000 0.290 227 K C -0.187 176.330 176.600 -0.139 0.000 1.083 227 K CA 0.201 56.376 56.287 -0.187 0.000 0.918 227 K CB -0.470 31.960 32.500 -0.118 0.000 1.089 227 K HN 1.045 nan 8.250 nan 0.000 0.473 228 C N -0.978 118.230 119.300 -0.154 0.000 3.318 228 C HA 0.636 5.096 4.460 0.001 0.000 0.322 228 C C 0.836 175.803 174.990 -0.039 0.000 1.398 228 C CA -0.599 58.376 59.018 -0.072 0.000 1.339 228 C CB 1.534 29.216 27.740 -0.098 0.000 1.668 228 C HN 0.875 nan 8.230 nan 0.000 0.462 229 Q N -0.649 119.192 119.800 0.068 0.000 2.280 229 Q HA 0.384 4.724 4.340 0.001 0.000 0.244 229 Q C -0.551 175.612 176.000 0.271 0.000 0.847 229 Q CA 0.135 56.026 55.803 0.147 0.000 0.945 229 Q CB 0.718 29.529 28.738 0.122 0.000 1.115 229 Q HN 0.725 nan 8.270 nan 0.000 0.513 230 F N 0.992 120.968 119.950 0.044 0.000 2.529 230 F HA 0.590 5.117 4.527 0.001 0.000 0.320 230 F C -1.522 174.278 175.800 -0.001 0.000 1.118 230 F CA -0.920 57.087 58.000 0.010 0.000 0.915 230 F CB 1.223 40.225 39.000 0.005 0.000 1.161 230 F HN -0.166 nan 8.300 nan 0.000 0.445 231 I N 6.057 126.102 120.570 -0.875 0.000 2.582 231 I HA 0.518 4.688 4.170 0.001 0.000 0.292 231 I C -0.957 174.598 176.117 -0.937 0.000 1.066 231 I CA -0.911 59.971 61.300 -0.697 0.000 1.053 231 I CB 2.308 40.111 38.000 -0.327 0.000 1.241 231 I HN 0.582 nan 8.210 nan 0.000 0.421 232 R N 6.673 126.864 120.500 -0.516 0.000 2.575 232 R HA 0.692 5.032 4.340 0.001 0.000 0.293 232 R C -2.063 174.263 176.300 0.042 0.000 0.983 232 R CA -0.622 55.339 56.100 -0.231 0.000 0.887 232 R CB 1.774 32.040 30.300 -0.057 0.000 1.184 232 R HN 0.601 nan 8.270 nan 0.000 0.445 233 L N 5.713 126.960 121.223 0.039 0.000 2.341 233 L HA 0.548 4.888 4.340 0.001 0.000 0.278 233 L C -0.639 176.173 176.870 -0.096 0.000 1.005 233 L CA -0.908 53.912 54.840 -0.033 0.000 0.818 233 L CB 1.892 43.925 42.059 -0.044 0.000 1.259 233 L HN 0.455 nan 8.230 nan 0.000 0.418 234 L N 3.072 124.193 121.223 -0.170 0.000 2.346 234 L HA 0.518 4.858 4.340 0.001 0.000 0.276 234 L C -1.180 175.489 176.870 -0.336 0.000 1.006 234 L CA -0.399 54.400 54.840 -0.068 0.000 0.817 234 L CB 2.072 44.224 42.059 0.155 0.000 1.272 234 L HN 0.414 nan 8.230 nan 0.000 0.421 235 F N 3.732 123.833 119.950 0.252 0.000 2.359 235 F HA 0.338 4.865 4.527 0.001 0.000 0.370 235 F C -1.567 174.294 175.800 0.100 0.000 1.077 235 F CA -1.527 56.609 58.000 0.227 0.000 1.136 235 F CB 0.872 40.084 39.000 0.352 0.000 1.387 235 F HN 0.314 nan 8.300 nan 0.000 0.468 236 P HA 0.025 nan 4.420 nan 0.000 0.230 236 P C 0.021 177.346 177.300 0.042 0.000 1.168 236 P CA 0.658 63.798 63.100 0.067 0.000 0.793 236 P CB 1.617 33.347 31.700 0.049 0.000 0.851 237 V N -0.738 119.221 119.914 0.075 0.000 3.077 237 V HA 0.416 4.537 4.120 0.001 0.000 0.299 237 V C -1.826 174.292 176.094 0.040 0.000 1.276 237 V CA -0.816 61.502 62.300 0.030 0.000 0.993 237 V CB 2.267 34.080 31.823 -0.017 0.000 1.076 237 V HN -0.071 nan 8.190 nan 0.000 0.434 238 N N 2.732 121.437 118.700 0.009 0.000 2.457 238 N HA 0.595 5.335 4.740 0.001 0.000 0.290 238 N C -1.228 174.247 175.510 -0.058 0.000 1.232 238 N CA -0.971 52.084 53.050 0.009 0.000 0.852 238 N CB 1.021 39.520 38.487 0.021 0.000 1.313 238 N HN 0.743 nan 8.380 nan 0.000 0.522 239 H N 1.072 120.132 119.070 -0.016 0.000 2.679 239 H HA 0.046 4.602 4.556 0.001 0.000 0.369 239 H C -0.065 175.232 175.328 -0.053 0.000 1.178 239 H CA 0.663 56.694 56.048 -0.028 0.000 1.419 239 H CB 0.594 30.341 29.762 -0.024 0.000 1.458 239 H HN 0.714 nan 8.280 nan 0.000 0.605 240 E N 0.857 121.106 120.200 0.082 0.000 2.252 240 E HA -0.332 4.019 4.350 0.001 0.000 0.218 240 E C 0.071 176.652 176.600 -0.033 0.000 1.253 240 E CA 0.655 57.065 56.400 0.016 0.000 0.705 240 E CB -1.177 28.528 29.700 0.008 0.000 1.172 240 E HN 0.725 nan 8.360 nan 0.000 0.369 241 N N -1.761 116.917 118.700 -0.037 0.000 2.714 241 N HA -0.181 4.560 4.740 0.001 0.000 0.250 241 N C 0.012 175.469 175.510 -0.089 0.000 1.117 241 N CA 1.268 54.285 53.050 -0.054 0.000 0.719 241 N CB -0.736 37.723 38.487 -0.047 0.000 1.081 241 N HN 0.540 nan 8.380 nan 0.000 0.557 242 G N 0.453 109.186 108.800 -0.112 0.000 2.364 242 G HA2 0.244 4.205 3.960 0.001 0.000 0.267 242 G HA3 0.244 4.205 3.960 0.001 0.000 0.267 242 G C 0.799 175.619 174.900 -0.134 0.000 1.233 242 G CA 0.028 45.007 45.100 -0.201 0.000 0.885 242 G HN 0.413 nan 8.290 nan 0.000 0.490 243 K N 1.418 121.728 120.400 -0.150 0.000 2.029 243 K HA 0.006 4.327 4.320 0.001 0.000 0.205 243 K C 0.174 176.827 176.600 0.088 0.000 1.042 243 K CA 0.580 56.852 56.287 -0.025 0.000 0.949 243 K CB 0.092 32.574 32.500 -0.031 0.000 0.740 243 K HN 0.500 nan 8.250 nan 0.000 0.442 244 D N 0.579 120.918 120.400 -0.103 0.000 2.332 244 D HA 0.175 4.816 4.640 0.001 0.000 0.252 244 D C -0.604 175.570 176.300 -0.211 0.000 1.050 244 D CA -0.009 53.872 54.000 -0.198 0.000 0.970 244 D CB 1.943 42.644 40.800 -0.166 0.000 1.141 244 D HN 0.104 nan 8.370 nan 0.000 0.485 245 T N 0.504 114.841 114.554 -0.362 0.000 2.912 245 T HA 0.368 4.719 4.350 0.001 0.000 0.288 245 T C -0.472 174.036 174.700 -0.321 0.000 1.030 245 T CA -0.588 61.345 62.100 -0.278 0.000 1.020 245 T CB 1.218 69.892 68.868 -0.325 0.000 1.056 245 T HN 0.216 nan 8.240 nan 0.000 0.480 246 H N 1.087 120.004 119.070 -0.256 0.000 2.569 246 H HA 0.663 5.220 4.556 0.001 0.000 0.357 246 H C -0.732 174.527 175.328 -0.114 0.000 1.153 246 H CA -1.247 54.610 56.048 -0.319 0.000 1.193 246 H CB 1.151 30.628 29.762 -0.474 0.000 1.602 246 H HN 0.310 nan 8.280 nan 0.000 0.523 247 L N 3.087 124.407 121.223 0.162 0.000 2.504 247 L HA 0.369 4.709 4.340 0.001 0.000 0.265 247 L C 0.901 177.899 176.870 0.213 0.000 0.975 247 L CA -0.271 54.700 54.840 0.218 0.000 0.864 247 L CB 1.890 44.164 42.059 0.359 0.000 1.212 247 L HN 0.528 nan 8.230 nan 0.000 0.416 248 R N 1.541 122.140 120.500 0.166 0.000 2.210 248 R HA 0.256 4.597 4.340 0.001 0.000 0.203 248 R C 0.650 177.060 176.300 0.183 0.000 1.010 248 R CA 0.424 56.587 56.100 0.105 0.000 1.008 248 R CB 0.555 30.823 30.300 -0.055 0.000 0.923 248 R HN 0.642 nan 8.270 nan 0.000 0.469 249 G N 0.510 109.412 108.800 0.170 0.000 2.733 249 G HA2 0.536 4.496 3.960 0.001 0.000 0.297 249 G HA3 0.536 4.496 3.960 0.001 0.000 0.297 249 G C -1.834 173.140 174.900 0.123 0.000 1.452 249 G CA -0.474 44.733 45.100 0.179 0.000 0.940 249 G HN 0.062 nan 8.290 nan 0.000 0.547 250 I N 1.036 121.748 120.570 0.236 0.000 2.787 250 I HA 0.773 4.944 4.170 0.001 0.000 0.294 250 I C -1.334 174.877 176.117 0.156 0.000 1.365 250 I CA -1.081 60.372 61.300 0.255 0.000 1.029 250 I CB 1.988 40.080 38.000 0.152 0.000 1.313 250 I HN 0.757 nan 8.210 nan 0.000 0.431 251 R N 7.030 127.639 120.500 0.182 0.000 2.668 251 R HA 0.658 4.998 4.340 0.001 0.000 0.272 251 R C -2.190 174.108 176.300 -0.004 0.000 1.019 251 R CA -1.030 55.053 56.100 -0.028 0.000 0.894 251 R CB 1.826 31.997 30.300 -0.215 0.000 1.228 251 R HN 0.529 nan 8.270 nan 0.000 0.460 252 L N 1.974 123.126 121.223 -0.118 0.000 2.334 252 L HA 0.618 4.958 4.340 0.001 0.000 0.276 252 L C -1.118 175.577 176.870 -0.291 0.000 1.014 252 L CA -1.107 53.733 54.840 0.000 0.000 0.815 252 L CB 1.338 43.528 42.059 0.219 0.000 1.268 252 L HN 0.563 nan 8.230 nan 0.000 0.428 253 Y N 0.788 121.137 120.300 0.080 0.000 2.524 253 Y HA 0.624 5.174 4.550 0.001 0.000 0.347 253 Y C -0.102 175.789 175.900 -0.015 0.000 1.005 253 Y CA -1.017 57.097 58.100 0.023 0.000 1.025 253 Y CB 2.376 40.838 38.460 0.004 0.000 1.275 253 Y HN 0.297 nan 8.280 nan 0.000 0.460 254 V N -0.509 119.472 119.914 0.112 0.000 2.864 254 V HA 0.769 4.890 4.120 0.001 0.000 0.314 254 V C -3.002 173.110 176.094 0.030 0.000 1.073 254 V CA -3.389 58.915 62.300 0.008 0.000 0.956 254 V CB 1.881 33.660 31.823 -0.072 0.000 1.023 254 V HN 0.475 nan 8.190 nan 0.000 0.435 255 P HA 0.174 nan 4.420 nan 0.000 0.267 255 P C 0.204 177.501 177.300 -0.006 0.000 1.200 255 P CA 0.315 63.410 63.100 -0.010 0.000 0.772 255 P CB 0.402 32.085 31.700 -0.028 0.000 0.855 256 S N 0.000 115.698 115.700 -0.004 0.000 2.498 256 S HA 0.000 4.470 4.470 0.001 0.000 0.327 256 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 256 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517