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 1nxw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE DLMLPEIDGL EVAKTIRKTS SVPILMLSAK DSEFDKVIGL ELGADDYVTK DATA SEQUENCE PFSNRELQAR VKALLRRS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.710 176.600 0.182 0.000 0.988 2 K CA 0.000 56.386 56.287 0.165 0.000 0.838 2 K CB 0.000 32.627 32.500 0.212 0.000 1.064 3 K N 2.003 122.455 120.400 0.086 0.000 2.323 3 K HA 0.489 4.809 4.320 -0.000 0.000 0.259 3 K C -1.222 175.362 176.600 -0.027 0.000 0.947 3 K CA -0.578 55.735 56.287 0.042 0.000 0.819 3 K CB 1.231 33.747 32.500 0.026 0.000 1.109 3 K HN 0.610 nan 8.250 nan 0.000 0.429 4 I N 5.197 125.728 120.570 -0.066 0.000 2.404 4 I HA 0.274 4.443 4.170 -0.000 0.000 0.293 4 I C -1.426 174.639 176.117 -0.086 0.000 0.992 4 I CA -1.218 60.001 61.300 -0.135 0.000 1.149 4 I CB 1.186 39.023 38.000 -0.271 0.000 1.315 4 I HN 0.600 nan 8.210 nan 0.000 0.446 5 L N 9.137 130.312 121.223 -0.081 0.000 2.257 5 L HA 0.554 4.894 4.340 -0.000 0.000 0.290 5 L C -1.026 175.775 176.870 -0.115 0.000 1.044 5 L CA -0.008 54.788 54.840 -0.074 0.000 0.810 5 L CB 0.872 42.912 42.059 -0.032 0.000 1.193 5 L HN 0.468 nan 8.230 nan 0.000 0.425 6 I N 6.224 126.712 120.570 -0.137 0.000 2.312 6 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 6 I C -0.623 175.357 176.117 -0.228 0.000 1.008 6 I CA -0.673 60.526 61.300 -0.169 0.000 1.226 6 I CB 1.390 39.301 38.000 -0.148 0.000 1.371 6 I HN 0.278 nan 8.210 nan 0.000 0.468 7 V N 5.564 125.360 119.914 -0.197 0.000 2.311 7 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 7 V C -0.418 175.575 176.094 -0.170 0.000 1.022 7 V CA -0.306 61.873 62.300 -0.200 0.000 0.830 7 V CB 1.092 32.831 31.823 -0.140 0.000 1.012 7 V HN 0.667 nan 8.190 nan 0.000 0.452 8 D N 3.244 123.525 120.400 -0.198 0.000 2.931 8 D HA 0.146 4.786 4.640 -0.000 0.000 0.215 8 D C 0.037 176.343 176.300 0.010 0.000 1.297 8 D CA -0.292 53.659 54.000 -0.082 0.000 0.892 8 D CB 2.539 43.308 40.800 -0.051 0.000 1.642 8 D HN 0.611 nan 8.370 nan 0.000 0.560 9 D N 1.789 122.236 120.400 0.078 0.000 2.355 9 D HA -0.069 4.570 4.640 -0.000 0.000 0.218 9 D C -0.318 176.092 176.300 0.182 0.000 1.004 9 D CA 0.298 54.398 54.000 0.167 0.000 0.880 9 D CB 0.271 41.135 40.800 0.107 0.000 0.911 9 D HN 0.403 nan 8.370 nan 0.000 0.528 10 E N 0.645 120.934 120.200 0.147 0.000 2.115 10 E HA 0.189 4.539 4.350 -0.000 0.000 0.282 10 E C 0.565 177.273 176.600 0.180 0.000 0.987 10 E CA -0.638 55.841 56.400 0.132 0.000 0.797 10 E CB 2.098 31.852 29.700 0.089 0.000 1.086 10 E HN -0.176 nan 8.360 nan 0.000 0.397 11 K N 4.544 125.051 120.400 0.178 0.000 2.057 11 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 11 K C -1.002 175.683 176.600 0.141 0.000 1.049 11 K CA 1.305 57.712 56.287 0.200 0.000 0.931 11 K CB -0.851 31.694 32.500 0.075 0.000 0.714 11 K HN 0.301 nan 8.250 nan 0.000 0.440 12 P HA -0.154 nan 4.420 nan 0.000 0.216 12 P C 1.026 178.374 177.300 0.080 0.000 1.150 12 P CA 1.133 64.270 63.100 0.062 0.000 0.837 12 P CB 0.025 31.745 31.700 0.034 0.000 0.786 13 I N -1.317 119.313 120.570 0.100 0.000 2.406 13 I HA -0.109 4.061 4.170 -0.000 0.000 0.249 13 I C 2.346 178.553 176.117 0.150 0.000 1.122 13 I CA 1.421 62.800 61.300 0.132 0.000 1.431 13 I CB -1.517 36.568 38.000 0.141 0.000 1.087 13 I HN 0.035 nan 8.210 nan 0.000 0.424 14 S N 0.987 116.767 115.700 0.133 0.000 2.368 14 S HA -0.207 4.262 4.470 -0.000 0.000 0.225 14 S C 1.638 176.315 174.600 0.130 0.000 1.030 14 S CA 1.766 60.027 58.200 0.102 0.000 0.999 14 S CB -0.150 63.128 63.200 0.129 0.000 0.844 14 S HN 0.351 nan 8.310 nan 0.000 0.459 15 D N 1.064 121.554 120.400 0.150 0.000 2.117 15 D HA -0.033 4.606 4.640 -0.000 0.000 0.197 15 D C 1.874 178.273 176.300 0.165 0.000 0.987 15 D CA 1.077 55.164 54.000 0.145 0.000 0.829 15 D CB -0.390 40.474 40.800 0.106 0.000 0.961 15 D HN 0.456 nan 8.370 nan 0.000 0.460 16 I N 0.535 121.196 120.570 0.152 0.000 2.226 16 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 16 I C 2.305 178.583 176.117 0.267 0.000 1.100 16 I CA 0.728 62.143 61.300 0.192 0.000 1.374 16 I CB -0.070 38.017 38.000 0.145 0.000 1.057 16 I HN -0.040 nan 8.210 nan 0.000 0.413 17 I N 0.558 121.263 120.570 0.226 0.000 2.252 17 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 17 I C 2.605 178.799 176.117 0.129 0.000 1.102 17 I CA 1.315 62.712 61.300 0.162 0.000 1.385 17 I CB -0.396 37.638 38.000 0.057 0.000 1.064 17 I HN 0.188 nan 8.210 nan 0.000 0.414 18 K N 1.139 121.619 120.400 0.132 0.000 2.026 18 K HA -0.252 4.067 4.320 -0.000 0.000 0.208 18 K C 2.300 178.990 176.600 0.150 0.000 1.048 18 K CA 1.713 58.069 56.287 0.115 0.000 0.929 18 K CB -0.313 32.259 32.500 0.120 0.000 0.713 18 K HN 0.141 nan 8.250 nan 0.000 0.439 19 F N 2.089 122.079 119.950 0.066 0.000 2.065 19 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 19 F C 1.527 177.369 175.800 0.069 0.000 1.112 19 F CA 2.437 60.475 58.000 0.062 0.000 1.212 19 F CB -0.510 38.526 39.000 0.058 0.000 0.975 19 F HN 0.187 nan 8.300 nan 0.000 0.476 20 N N -0.672 118.084 118.700 0.093 0.000 2.188 20 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 20 N C 1.809 177.314 175.510 -0.007 0.000 1.018 20 N CA 1.471 54.516 53.050 -0.009 0.000 0.858 20 N CB -0.132 38.457 38.487 0.169 0.000 0.989 20 N HN 0.209 nan 8.380 nan 0.000 0.426 21 M N 0.229 119.869 119.600 0.066 0.000 2.175 21 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 21 M C 1.826 178.211 176.300 0.141 0.000 1.063 21 M CA 1.335 56.740 55.300 0.174 0.000 1.119 21 M CB -1.245 31.420 32.600 0.108 0.000 1.377 21 M HN 0.124 nan 8.290 nan 0.000 0.415 22 T N 0.646 115.209 114.554 0.015 0.000 2.708 22 T HA -0.118 4.231 4.350 -0.000 0.000 0.266 22 T C 1.938 176.564 174.700 -0.124 0.000 1.037 22 T CA 1.115 63.192 62.100 -0.038 0.000 1.146 22 T CB -0.077 68.757 68.868 -0.056 0.000 0.865 22 T HN 0.349 nan 8.240 nan 0.000 0.435 23 K N 0.771 121.025 120.400 -0.243 0.000 2.152 23 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 23 K C 2.086 178.582 176.600 -0.173 0.000 1.048 23 K CA 0.915 57.038 56.287 -0.274 0.000 0.933 23 K CB -0.009 32.233 32.500 -0.430 0.000 0.721 23 K HN 0.360 nan 8.250 nan 0.000 0.447 24 E N -0.745 119.370 120.200 -0.141 0.000 2.481 24 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 24 E C 1.022 177.421 176.600 -0.335 0.000 1.047 24 E CA 0.679 56.962 56.400 -0.194 0.000 0.867 24 E CB 0.576 30.185 29.700 -0.151 0.000 0.858 24 E HN 0.526 nan 8.360 nan 0.000 0.513 25 G N 0.909 109.555 108.800 -0.256 0.000 2.144 25 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 25 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 25 G C -0.123 174.631 174.900 -0.243 0.000 0.988 25 G CA -0.208 44.748 45.100 -0.240 0.000 0.659 25 G HN 0.237 nan 8.290 nan 0.000 0.522 26 Y N 0.814 121.090 120.300 -0.040 0.000 2.309 26 Y HA 0.471 5.020 4.550 -0.000 0.000 0.327 26 Y C 1.024 176.908 175.900 -0.027 0.000 1.172 26 Y CA -0.276 57.805 58.100 -0.032 0.000 1.280 26 Y CB 0.749 39.189 38.460 -0.034 0.000 1.234 26 Y HN 0.242 nan 8.280 nan 0.000 0.512 27 E N 1.932 122.221 120.200 0.148 0.000 2.316 27 E HA 0.313 4.663 4.350 -0.000 0.000 0.275 27 E C -1.455 175.188 176.600 0.072 0.000 1.029 27 E CA -0.353 56.096 56.400 0.082 0.000 0.871 27 E CB 0.742 30.474 29.700 0.055 0.000 1.022 27 E HN 0.381 nan 8.360 nan 0.000 0.418 28 V N 5.708 125.651 119.914 0.050 0.000 2.448 28 V HA 0.310 4.429 4.120 -0.000 0.000 0.295 28 V C -0.227 175.877 176.094 0.016 0.000 1.025 28 V CA -0.723 61.593 62.300 0.026 0.000 0.859 28 V CB 1.463 33.306 31.823 0.034 0.000 0.988 28 V HN 0.569 nan 8.190 nan 0.000 0.431 29 V N 2.056 121.966 119.914 -0.006 0.000 2.715 29 V HA 0.974 5.094 4.120 -0.000 0.000 0.310 29 V C -0.090 175.972 176.094 -0.053 0.000 1.054 29 V CA -0.380 61.914 62.300 -0.009 0.000 0.928 29 V CB 1.833 33.654 31.823 -0.002 0.000 1.007 29 V HN 0.925 nan 8.190 nan 0.000 0.437 30 T N 0.868 115.382 114.554 -0.066 0.000 2.908 30 T HA 0.940 5.289 4.350 -0.000 0.000 0.290 30 T C -0.304 174.232 174.700 -0.274 0.000 1.034 30 T CA -0.211 61.750 62.100 -0.232 0.000 1.010 30 T CB 1.761 70.457 68.868 -0.287 0.000 1.068 30 T HN 1.938 nan 8.240 nan 0.000 0.481 31 A N 1.033 123.559 122.820 -0.491 0.000 2.475 31 A HA 0.793 5.112 4.320 -0.000 0.000 0.301 31 A C -0.730 176.503 177.584 -0.584 0.000 1.059 31 A CA -0.947 50.891 52.037 -0.332 0.000 0.710 31 A CB 0.981 19.907 19.000 -0.124 0.000 1.288 31 A HN 0.794 nan 8.150 nan 0.000 0.408 32 F N 0.583 120.539 119.950 0.011 0.000 2.706 32 F HA 0.211 4.738 4.527 -0.000 0.000 0.313 32 F C 0.733 176.537 175.800 0.007 0.000 1.096 32 F CA 0.119 58.125 58.000 0.009 0.000 1.219 32 F CB 0.480 39.487 39.000 0.012 0.000 1.051 32 F HN 0.732 nan 8.300 nan 0.000 0.568 33 N N -1.709 117.061 118.700 0.116 0.000 3.039 33 N HA 0.366 5.105 4.740 -0.000 0.000 0.257 33 N C 0.812 176.341 175.510 0.031 0.000 1.497 33 N CA -0.300 52.791 53.050 0.069 0.000 0.861 33 N CB 0.313 38.847 38.487 0.079 0.000 1.479 33 N HN -0.143 nan 8.380 nan 0.000 0.547 34 G N -0.393 108.420 108.800 0.022 0.000 2.422 34 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 34 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 34 G C 1.277 176.189 174.900 0.020 0.000 1.146 34 G CA 0.973 46.078 45.100 0.009 0.000 0.769 34 G HN 0.673 nan 8.290 nan 0.000 0.547 35 R N 0.566 121.085 120.500 0.032 0.000 2.066 35 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 35 R C 2.454 178.783 176.300 0.047 0.000 1.131 35 R CA 1.694 57.817 56.100 0.039 0.000 0.955 35 R CB -0.315 30.008 30.300 0.038 0.000 0.851 35 R HN 0.433 nan 8.270 nan 0.000 0.432 36 E N 0.121 120.354 120.200 0.054 0.000 2.118 36 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 36 E C 1.971 178.598 176.600 0.045 0.000 0.992 36 E CA 1.188 57.624 56.400 0.060 0.000 0.804 36 E CB -0.156 29.599 29.700 0.091 0.000 0.741 36 E HN 0.500 nan 8.360 nan 0.000 0.458 37 A N 1.286 124.122 122.820 0.026 0.000 1.865 37 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 37 A C 2.209 179.842 177.584 0.082 0.000 1.191 37 A CA 1.294 53.341 52.037 0.016 0.000 0.623 37 A CB -0.720 18.265 19.000 -0.023 0.000 0.826 37 A HN 0.149 nan 8.150 nan 0.000 0.444 38 L N -1.004 120.272 121.223 0.088 0.000 2.093 38 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 38 L C 2.610 179.590 176.870 0.183 0.000 1.085 38 L CA 1.545 56.490 54.840 0.175 0.000 0.755 38 L CB -0.611 41.518 42.059 0.117 0.000 0.904 38 L HN 0.479 nan 8.230 nan 0.000 0.435 39 E N -0.440 119.819 120.200 0.099 0.000 2.051 39 E HA -0.225 4.124 4.350 -0.000 0.000 0.192 39 E C 2.323 178.950 176.600 0.044 0.000 0.991 39 E CA 0.925 57.361 56.400 0.058 0.000 0.799 39 E CB 0.005 29.731 29.700 0.044 0.000 0.748 39 E HN 0.412 nan 8.360 nan 0.000 0.449 40 Q N -0.038 119.799 119.800 0.062 0.000 2.119 40 Q HA -0.158 4.181 4.340 -0.000 0.000 0.201 40 Q C 2.091 178.128 176.000 0.060 0.000 0.972 40 Q CA 0.976 56.806 55.803 0.045 0.000 0.847 40 Q CB -0.413 28.347 28.738 0.038 0.000 0.903 40 Q HN 0.316 nan 8.270 nan 0.000 0.433 41 F N 2.172 122.106 119.950 -0.027 0.000 2.095 41 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 41 F C 1.889 177.677 175.800 -0.020 0.000 1.104 41 F CA 1.571 59.554 58.000 -0.028 0.000 1.232 41 F CB -0.111 38.871 39.000 -0.031 0.000 0.987 41 F HN 0.046 nan 8.300 nan 0.000 0.475 42 E N 0.309 120.251 120.200 -0.431 0.000 2.072 42 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 42 E C 2.384 178.816 176.600 -0.280 0.000 0.982 42 E CA 1.005 57.108 56.400 -0.494 0.000 0.803 42 E CB -0.430 29.131 29.700 -0.232 0.000 0.755 42 E HN 0.516 nan 8.360 nan 0.000 0.453 43 A N 1.269 123.998 122.820 -0.150 0.000 1.930 43 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 43 A C 1.886 179.420 177.584 -0.084 0.000 1.176 43 A CA 1.010 52.991 52.037 -0.092 0.000 0.632 43 A CB 0.035 19.009 19.000 -0.045 0.000 0.819 43 A HN 0.033 nan 8.150 nan 0.000 0.445 44 E N -0.810 119.342 120.200 -0.080 0.000 2.389 44 E HA 0.029 4.379 4.350 -0.000 0.000 0.199 44 E C -0.319 176.246 176.600 -0.057 0.000 0.978 44 E CA 0.144 56.515 56.400 -0.049 0.000 0.912 44 E CB 0.016 29.706 29.700 -0.016 0.000 0.907 44 E HN 0.650 nan 8.360 nan 0.000 0.494 45 Q N 1.244 120.980 119.800 -0.107 0.000 2.453 45 Q HA -0.133 4.207 4.340 -0.000 0.000 0.330 45 Q C -2.197 173.800 176.000 -0.006 0.000 1.417 45 Q CA 0.137 55.884 55.803 -0.094 0.000 0.902 45 Q CB -1.443 27.235 28.738 -0.099 0.000 1.154 45 Q HN 0.267 nan 8.270 nan 0.000 0.395 46 P HA -0.039 nan 4.420 nan 0.000 0.270 46 P C 0.196 177.518 177.300 0.037 0.000 1.223 46 P CA 0.010 63.131 63.100 0.035 0.000 0.785 46 P CB 0.638 32.363 31.700 0.042 0.000 0.923 47 D N 0.402 120.808 120.400 0.011 0.000 2.234 47 D HA 0.069 4.709 4.640 -0.000 0.000 0.205 47 D C 0.841 177.129 176.300 -0.019 0.000 0.962 47 D CA 1.162 55.165 54.000 0.005 0.000 0.855 47 D CB 0.526 41.332 40.800 0.009 0.000 0.951 47 D HN 0.347 nan 8.370 nan 0.000 0.500 48 I N -0.107 120.433 120.570 -0.051 0.000 2.841 48 I HA 0.281 4.451 4.170 -0.000 0.000 0.298 48 I C -1.835 174.225 176.117 -0.095 0.000 1.304 48 I CA -0.757 60.492 61.300 -0.085 0.000 1.019 48 I CB 2.541 40.458 38.000 -0.138 0.000 1.282 48 I HN -0.331 nan 8.210 nan 0.000 0.432 49 I N 7.239 127.747 120.570 -0.103 0.000 2.436 49 I HA 0.440 4.609 4.170 -0.000 0.000 0.289 49 I C -0.728 175.301 176.117 -0.146 0.000 1.010 49 I CA -0.590 60.641 61.300 -0.115 0.000 1.098 49 I CB 1.895 39.828 38.000 -0.112 0.000 1.266 49 I HN 0.360 nan 8.210 nan 0.000 0.434 50 I N 6.830 127.303 120.570 -0.161 0.000 2.315 50 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 50 I C -0.853 175.160 176.117 -0.173 0.000 1.006 50 I CA -0.575 60.615 61.300 -0.183 0.000 1.265 50 I CB 1.582 39.459 38.000 -0.205 0.000 1.387 50 I HN 0.327 nan 8.210 nan 0.000 0.475 51 L N 7.704 128.818 121.223 -0.180 0.000 2.404 51 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 51 L C -0.774 175.992 176.870 -0.173 0.000 0.980 51 L CA -0.449 54.293 54.840 -0.163 0.000 0.836 51 L CB 1.313 43.280 42.059 -0.154 0.000 1.238 51 L HN 0.542 nan 8.230 nan 0.000 0.408 52 D N 3.473 123.790 120.400 -0.138 0.000 2.304 52 D HA 0.109 4.749 4.640 -0.000 0.000 0.247 52 D C 0.935 177.176 176.300 -0.099 0.000 1.089 52 D CA -0.239 53.687 54.000 -0.124 0.000 0.910 52 D CB 1.138 41.893 40.800 -0.075 0.000 1.199 52 D HN 0.478 nan 8.370 nan 0.000 0.426 53 L N 0.597 121.764 121.223 -0.094 0.000 2.131 53 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 53 L C 1.558 178.425 176.870 -0.005 0.000 1.092 53 L CA 1.126 55.946 54.840 -0.034 0.000 0.759 53 L CB -0.448 41.622 42.059 0.018 0.000 0.903 53 L HN 0.525 nan 8.230 nan 0.000 0.435 54 M N 0.220 119.820 119.600 0.000 0.000 2.152 54 M HA 0.387 4.867 4.480 -0.000 0.000 0.354 54 M C -1.367 174.943 176.300 0.016 0.000 1.173 54 M CA 0.395 55.706 55.300 0.018 0.000 1.110 54 M CB 0.293 32.910 32.600 0.030 0.000 1.366 54 M HN -0.115 nan 8.290 nan 0.000 0.415 55 L N 5.450 126.682 121.223 0.015 0.000 2.401 55 L HA 0.704 5.043 4.340 -0.000 0.000 0.266 55 L C -2.211 174.675 176.870 0.027 0.000 0.991 55 L CA -2.118 52.734 54.840 0.020 0.000 0.818 55 L CB 2.145 44.208 42.059 0.006 0.000 1.321 55 L HN 0.399 nan 8.230 nan 0.000 0.413 56 P HA 0.112 nan 4.420 nan 0.000 0.272 56 P C 0.086 177.405 177.300 0.032 0.000 1.254 56 P CA -0.003 63.119 63.100 0.036 0.000 0.795 56 P CB 0.518 32.246 31.700 0.046 0.000 1.022 57 E N -1.484 118.733 120.200 0.029 0.000 4.201 57 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 57 E C 0.627 177.240 176.600 0.021 0.000 1.283 57 E CA 2.116 58.531 56.400 0.026 0.000 2.240 57 E CB -1.631 28.088 29.700 0.031 0.000 1.878 57 E HN 0.673 nan 8.360 nan 0.000 0.315 58 I N 1.714 122.295 120.570 0.018 0.000 2.498 58 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 58 I C -0.046 176.075 176.117 0.007 0.000 1.032 58 I CA -0.818 60.489 61.300 0.012 0.000 1.073 58 I CB 1.755 39.761 38.000 0.009 0.000 1.251 58 I HN 0.171 nan 8.210 nan 0.000 0.426 59 D N 4.933 125.337 120.400 0.007 0.000 2.361 59 D HA 0.018 4.658 4.640 -0.000 0.000 0.239 59 D C 1.042 177.337 176.300 -0.010 0.000 1.200 59 D CA 0.062 54.065 54.000 0.005 0.000 0.915 59 D CB 1.539 42.349 40.800 0.016 0.000 1.170 59 D HN 0.785 nan 8.370 nan 0.000 0.444 60 G N 0.570 109.360 108.800 -0.016 0.000 2.442 60 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 60 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 60 G C 1.770 176.646 174.900 -0.040 0.000 1.141 60 G CA 0.436 45.512 45.100 -0.040 0.000 0.763 60 G HN 0.516 nan 8.290 nan 0.000 0.554 61 L N -0.231 120.982 121.223 -0.016 0.000 2.056 61 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 61 L C 2.740 179.594 176.870 -0.026 0.000 1.078 61 L CA 1.405 56.236 54.840 -0.015 0.000 0.749 61 L CB -0.317 41.747 42.059 0.009 0.000 0.901 61 L HN 0.209 nan 8.230 nan 0.000 0.433 62 E N -0.052 120.136 120.200 -0.018 0.000 2.106 62 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 62 E C 2.163 178.738 176.600 -0.042 0.000 0.984 62 E CA 0.828 57.215 56.400 -0.022 0.000 0.806 62 E CB 0.023 29.718 29.700 -0.009 0.000 0.750 62 E HN 0.155 nan 8.360 nan 0.000 0.458 63 V N 0.825 120.708 119.914 -0.051 0.000 2.255 63 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 63 V C 2.326 178.344 176.094 -0.126 0.000 1.051 63 V CA 2.050 64.302 62.300 -0.081 0.000 1.018 63 V CB -0.974 30.800 31.823 -0.082 0.000 0.641 63 V HN 0.464 nan 8.190 nan 0.000 0.445 64 A N -0.627 122.124 122.820 -0.115 0.000 1.902 64 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 64 A C 2.351 179.864 177.584 -0.118 0.000 1.181 64 A CA 2.237 54.194 52.037 -0.133 0.000 0.623 64 A CB -0.537 18.403 19.000 -0.101 0.000 0.818 64 A HN 0.523 nan 8.150 nan 0.000 0.443 65 K N -0.829 119.523 120.400 -0.081 0.000 2.097 65 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 65 K C 2.238 178.799 176.600 -0.065 0.000 1.049 65 K CA 1.936 58.186 56.287 -0.061 0.000 0.933 65 K CB -0.257 32.220 32.500 -0.038 0.000 0.717 65 K HN 0.612 nan 8.250 nan 0.000 0.442 66 T N -0.523 113.989 114.554 -0.071 0.000 2.942 66 T HA -0.031 4.318 4.350 -0.000 0.000 0.265 66 T C 1.921 176.567 174.700 -0.090 0.000 1.062 66 T CA 0.772 62.839 62.100 -0.054 0.000 1.139 66 T CB -0.186 68.669 68.868 -0.022 0.000 0.883 66 T HN 0.205 nan 8.240 nan 0.000 0.468 67 I N 0.775 121.216 120.570 -0.216 0.000 2.151 67 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 67 I C 3.038 179.028 176.117 -0.211 0.000 1.080 67 I CA 1.293 62.344 61.300 -0.414 0.000 1.339 67 I CB -0.282 37.307 38.000 -0.686 0.000 1.039 67 I HN 0.163 nan 8.210 nan 0.000 0.409 68 R N 1.000 121.414 120.500 -0.143 0.000 2.237 68 R HA -0.110 4.230 4.340 -0.000 0.000 0.219 68 R C 2.007 178.290 176.300 -0.029 0.000 1.080 68 R CA 0.784 56.839 56.100 -0.076 0.000 0.995 68 R CB -0.367 29.893 30.300 -0.067 0.000 0.875 68 R HN 0.483 nan 8.270 nan 0.000 0.462 69 K N -0.243 120.146 120.400 -0.019 0.000 2.147 69 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 69 K C 1.685 178.304 176.600 0.032 0.000 1.049 69 K CA 1.893 58.184 56.287 0.008 0.000 0.936 69 K CB 0.053 32.561 32.500 0.013 0.000 0.722 69 K HN 0.307 nan 8.250 nan 0.000 0.446 70 T N -3.912 110.680 114.554 0.063 0.000 2.959 70 T HA 0.114 4.464 4.350 -0.000 0.000 0.254 70 T C 0.541 175.310 174.700 0.115 0.000 1.003 70 T CA -0.456 61.703 62.100 0.100 0.000 0.950 70 T CB 0.738 69.699 68.868 0.155 0.000 1.090 70 T HN -0.040 nan 8.240 nan 0.000 0.503 71 S N 0.897 116.659 115.700 0.103 0.000 2.540 71 S HA 0.509 4.979 4.470 -0.000 0.000 0.275 71 S C 0.488 175.109 174.600 0.035 0.000 1.123 71 S CA -0.182 58.088 58.200 0.117 0.000 0.907 71 S CB 1.829 65.198 63.200 0.281 0.000 1.081 71 S HN 0.352 nan 8.310 nan 0.000 0.476 72 S N 2.950 118.670 115.700 0.035 0.000 2.634 72 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 72 S C 0.645 175.247 174.600 0.003 0.000 0.952 72 S CA -0.192 58.013 58.200 0.007 0.000 0.930 72 S CB -0.091 63.114 63.200 0.008 0.000 0.780 72 S HN 0.818 nan 8.310 nan 0.000 0.498 73 V N 3.938 123.865 119.914 0.023 0.000 2.625 73 V HA 0.154 4.274 4.120 -0.000 0.000 0.305 73 V C -2.331 173.744 176.094 -0.032 0.000 1.055 73 V CA -1.601 60.709 62.300 0.017 0.000 1.209 73 V CB 0.097 31.962 31.823 0.069 0.000 0.877 73 V HN 0.280 nan 8.190 nan 0.000 0.489 74 P HA 0.180 nan 4.420 nan 0.000 0.262 74 P C -0.623 176.630 177.300 -0.078 0.000 1.182 74 P CA 0.560 63.629 63.100 -0.052 0.000 0.761 74 P CB 0.193 31.864 31.700 -0.048 0.000 0.795 75 I N 3.719 124.237 120.570 -0.087 0.000 2.418 75 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 75 I C 0.019 176.072 176.117 -0.106 0.000 1.008 75 I CA -0.809 60.425 61.300 -0.110 0.000 1.104 75 I CB 1.674 39.602 38.000 -0.119 0.000 1.264 75 I HN 0.164 nan 8.210 nan 0.000 0.438 76 L N 7.291 128.436 121.223 -0.130 0.000 2.276 76 L HA 0.535 4.875 4.340 -0.000 0.000 0.286 76 L C -0.441 176.313 176.870 -0.193 0.000 1.024 76 L CA -0.310 54.445 54.840 -0.143 0.000 0.826 76 L CB 0.826 42.794 42.059 -0.152 0.000 1.211 76 L HN 0.620 nan 8.230 nan 0.000 0.422 77 M N 5.451 124.915 119.600 -0.227 0.000 2.249 77 M HA 0.367 4.847 4.480 -0.000 0.000 0.351 77 M C -0.906 175.098 176.300 -0.494 0.000 1.180 77 M CA -0.171 54.909 55.300 -0.367 0.000 1.127 77 M CB 1.465 33.796 32.600 -0.450 0.000 1.546 77 M HN 0.518 nan 8.290 nan 0.000 0.461 78 L N 1.610 122.569 121.223 -0.440 0.000 2.410 78 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 78 L C -0.866 175.838 176.870 -0.277 0.000 0.983 78 L CA -0.219 54.419 54.840 -0.337 0.000 0.822 78 L CB 2.151 44.062 42.059 -0.246 0.000 1.285 78 L HN 0.771 nan 8.230 nan 0.000 0.409 79 S N 1.329 116.923 115.700 -0.176 0.000 2.543 79 S HA 0.525 4.995 4.470 -0.000 0.000 0.274 79 S C 0.361 175.012 174.600 0.085 0.000 1.149 79 S CA 0.258 58.434 58.200 -0.041 0.000 0.866 79 S CB 1.829 64.999 63.200 -0.049 0.000 1.111 79 S HN 0.720 nan 8.310 nan 0.000 0.457 80 A N 2.947 125.821 122.820 0.090 0.000 2.066 80 A HA 0.196 4.515 4.320 -0.000 0.000 0.218 80 A C 0.787 178.441 177.584 0.117 0.000 1.157 80 A CA 0.889 52.985 52.037 0.099 0.000 0.670 80 A CB -0.345 18.698 19.000 0.072 0.000 0.804 80 A HN 0.682 nan 8.150 nan 0.000 0.453 81 K N 1.106 121.591 120.400 0.143 0.000 2.379 81 K HA 0.149 4.469 4.320 -0.000 0.000 0.284 81 K C -0.467 176.254 176.600 0.201 0.000 1.044 81 K CA 0.520 56.902 56.287 0.158 0.000 0.974 81 K CB 0.438 33.044 32.500 0.177 0.000 0.962 81 K HN 0.475 nan 8.250 nan 0.000 0.474 82 D N 0.202 120.674 120.400 0.120 0.000 2.556 82 D HA -0.041 4.599 4.640 -0.000 0.000 0.237 82 D C 0.131 176.438 176.300 0.012 0.000 1.296 82 D CA -0.330 53.717 54.000 0.078 0.000 0.807 82 D CB -0.015 40.834 40.800 0.081 0.000 1.084 82 D HN 0.293 nan 8.370 nan 0.000 0.510 83 S N -0.353 115.360 115.700 0.022 0.000 2.624 83 S HA 0.136 4.606 4.470 -0.000 0.000 0.263 83 S C 1.265 175.851 174.600 -0.024 0.000 1.287 83 S CA -0.410 57.803 58.200 0.020 0.000 0.990 83 S CB 2.322 65.562 63.200 0.067 0.000 0.950 83 S HN 0.166 nan 8.310 nan 0.000 0.561 84 E N 0.569 120.768 120.200 -0.001 0.000 2.085 84 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 84 E C 1.661 178.242 176.600 -0.033 0.000 0.994 84 E CA 1.288 57.669 56.400 -0.032 0.000 0.801 84 E CB -0.310 29.392 29.700 0.003 0.000 0.743 84 E HN 0.781 nan 8.360 nan 0.000 0.453 85 F N 2.113 122.017 119.950 -0.077 0.000 2.126 85 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 85 F C 1.805 177.556 175.800 -0.082 0.000 1.096 85 F CA 2.058 60.021 58.000 -0.063 0.000 1.255 85 F CB -0.106 38.873 39.000 -0.035 0.000 0.997 85 F HN 0.036 nan 8.300 nan 0.000 0.479 86 D N 0.494 120.899 120.400 0.009 0.000 2.097 86 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 86 D C 2.168 178.256 176.300 -0.354 0.000 0.984 86 D CA 1.418 55.380 54.000 -0.062 0.000 0.826 86 D CB -0.337 40.506 40.800 0.072 0.000 0.973 86 D HN 0.354 nan 8.370 nan 0.000 0.460 87 K N 0.546 120.580 120.400 -0.611 0.000 2.026 87 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 87 K C 2.278 178.625 176.600 -0.422 0.000 1.048 87 K CA 0.707 56.455 56.287 -0.897 0.000 0.929 87 K CB -0.194 31.893 32.500 -0.689 0.000 0.713 87 K HN -0.042 nan 8.250 nan 0.000 0.439 88 V N 1.550 121.268 119.914 -0.327 0.000 2.295 88 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 88 V C 2.192 178.122 176.094 -0.274 0.000 1.049 88 V CA 1.725 63.872 62.300 -0.256 0.000 1.024 88 V CB -0.320 31.367 31.823 -0.226 0.000 0.648 88 V HN 0.302 nan 8.190 nan 0.000 0.447 89 I N 0.435 120.750 120.570 -0.424 0.000 2.315 89 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 89 I C 2.364 178.385 176.117 -0.160 0.000 1.117 89 I CA 1.606 62.689 61.300 -0.362 0.000 1.404 89 I CB -0.581 37.069 38.000 -0.583 0.000 1.071 89 I HN 0.307 nan 8.210 nan 0.000 0.419 90 G N 0.858 109.615 108.800 -0.072 0.000 2.491 90 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 90 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 90 G C 1.609 176.528 174.900 0.030 0.000 1.180 90 G CA 1.245 46.391 45.100 0.076 0.000 0.774 90 G HN 0.424 nan 8.290 nan 0.000 0.562 91 L N 0.054 121.281 121.223 0.005 0.000 2.056 91 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 91 L C 2.946 179.791 176.870 -0.041 0.000 1.078 91 L CA 1.042 55.874 54.840 -0.013 0.000 0.749 91 L CB -0.321 41.720 42.059 -0.030 0.000 0.901 91 L HN 0.128 nan 8.230 nan 0.000 0.433 92 E N 0.261 120.421 120.200 -0.067 0.000 2.106 92 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 92 E C 2.241 178.809 176.600 -0.053 0.000 0.984 92 E CA 1.000 57.362 56.400 -0.064 0.000 0.806 92 E CB -0.127 29.523 29.700 -0.083 0.000 0.750 92 E HN 0.499 nan 8.360 nan 0.000 0.458 93 L N -0.486 120.704 121.223 -0.055 0.000 2.622 93 L HA -0.003 4.337 4.340 -0.000 0.000 0.233 93 L C 1.374 178.216 176.870 -0.046 0.000 1.156 93 L CA 0.754 55.567 54.840 -0.046 0.000 0.866 93 L CB -0.020 42.013 42.059 -0.044 0.000 0.980 93 L HN 0.290 nan 8.230 nan 0.000 0.448 94 G N -1.222 107.552 108.800 -0.043 0.000 2.273 94 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.162 94 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.162 94 G C 0.365 175.236 174.900 -0.048 0.000 1.006 94 G CA -0.223 44.849 45.100 -0.047 0.000 0.704 94 G HN 0.360 nan 8.290 nan 0.000 0.487 95 A N 0.558 123.355 122.820 -0.038 0.000 2.531 95 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 95 A C 1.093 178.663 177.584 -0.024 0.000 1.062 95 A CA 1.023 53.039 52.037 -0.035 0.000 0.760 95 A CB 0.229 19.227 19.000 -0.004 0.000 0.995 95 A HN 0.249 nan 8.150 nan 0.000 0.501 96 D N -0.237 120.143 120.400 -0.033 0.000 2.333 96 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 96 D C -0.231 176.063 176.300 -0.010 0.000 0.984 96 D CA 0.969 54.954 54.000 -0.025 0.000 0.873 96 D CB 0.427 41.206 40.800 -0.034 0.000 0.935 96 D HN 0.640 nan 8.370 nan 0.000 0.521 97 D N -1.438 118.960 120.400 -0.002 0.000 2.653 97 D HA 0.191 4.831 4.640 -0.000 0.000 0.258 97 D C -1.984 174.356 176.300 0.067 0.000 1.252 97 D CA -0.619 53.396 54.000 0.025 0.000 0.777 97 D CB 1.506 42.301 40.800 -0.007 0.000 1.339 97 D HN -0.219 nan 8.370 nan 0.000 0.422 98 Y N 1.083 121.352 120.300 -0.051 0.000 2.362 98 Y HA 0.535 5.085 4.550 -0.000 0.000 0.326 98 Y C -1.744 174.135 175.900 -0.034 0.000 1.083 98 Y CA -0.484 57.587 58.100 -0.047 0.000 1.073 98 Y CB 1.329 39.764 38.460 -0.042 0.000 1.211 98 Y HN 0.181 nan 8.280 nan 0.000 0.433 99 V N 4.852 124.801 119.914 0.058 0.000 2.680 99 V HA 0.560 4.680 4.120 -0.000 0.000 0.309 99 V C -0.267 175.890 176.094 0.106 0.000 1.052 99 V CA -0.654 61.697 62.300 0.086 0.000 0.908 99 V CB 2.256 34.057 31.823 -0.038 0.000 1.001 99 V HN 0.835 nan 8.190 nan 0.000 0.431 100 T N 1.417 116.084 114.554 0.189 0.000 2.922 100 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 100 T C -0.455 174.373 174.700 0.213 0.000 1.005 100 T CA -0.897 61.322 62.100 0.198 0.000 1.061 100 T CB 1.236 70.219 68.868 0.191 0.000 1.007 100 T HN 0.545 nan 8.240 nan 0.000 0.502 101 K N 2.466 122.982 120.400 0.193 0.000 2.156 101 K HA 0.460 4.780 4.320 -0.000 0.000 0.271 101 K C -2.295 174.359 176.600 0.089 0.000 0.995 101 K CA -1.808 54.596 56.287 0.194 0.000 0.890 101 K CB 0.993 33.600 32.500 0.179 0.000 1.073 101 K HN 0.554 nan 8.250 nan 0.000 0.454 102 P HA 0.239 nan 4.420 nan 0.000 0.281 102 P C -1.035 176.251 177.300 -0.023 0.000 1.249 102 P CA -0.437 62.612 63.100 -0.085 0.000 0.810 102 P CB 0.450 32.066 31.700 -0.139 0.000 1.008 103 F N -1.653 118.309 119.950 0.020 0.000 2.598 103 F HA 0.650 5.177 4.527 -0.000 0.000 0.327 103 F C 0.262 176.076 175.800 0.023 0.000 1.057 103 F CA -1.547 56.466 58.000 0.021 0.000 0.957 103 F CB 0.738 39.747 39.000 0.015 0.000 1.278 103 F HN 0.252 nan 8.300 nan 0.000 0.484 104 S N 0.615 116.467 115.700 0.253 0.000 2.523 104 S HA 0.241 4.710 4.470 -0.000 0.000 0.275 104 S C 0.421 175.221 174.600 0.334 0.000 1.281 104 S CA -0.400 57.912 58.200 0.188 0.000 1.050 104 S CB 0.019 63.293 63.200 0.123 0.000 0.937 104 S HN 0.806 nan 8.310 nan 0.000 0.492 105 N N 3.497 122.357 118.700 0.267 0.000 2.120 105 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 105 N C 2.003 177.620 175.510 0.177 0.000 1.024 105 N CA 1.015 54.238 53.050 0.289 0.000 0.852 105 N CB -0.063 38.556 38.487 0.220 0.000 1.003 105 N HN 0.589 nan 8.380 nan 0.000 0.424 106 R N 0.863 121.441 120.500 0.130 0.000 2.075 106 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 106 R C 2.099 178.446 176.300 0.079 0.000 1.126 106 R CA 0.977 57.130 56.100 0.090 0.000 0.963 106 R CB -0.074 30.268 30.300 0.069 0.000 0.858 106 R HN 0.352 nan 8.270 nan 0.000 0.435 107 E N 0.893 121.147 120.200 0.089 0.000 2.072 107 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 107 E C 2.002 178.627 176.600 0.043 0.000 0.985 107 E CA 0.741 57.181 56.400 0.067 0.000 0.801 107 E CB 0.026 29.773 29.700 0.080 0.000 0.750 107 E HN 0.255 nan 8.360 nan 0.000 0.452 108 L N 0.801 122.050 121.223 0.044 0.000 2.012 108 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 108 L C 2.500 179.350 176.870 -0.033 0.000 1.073 108 L CA 1.769 56.577 54.840 -0.054 0.000 0.748 108 L CB -0.365 41.601 42.059 -0.155 0.000 0.891 108 L HN 0.327 nan 8.230 nan 0.000 0.431 109 Q N -0.706 119.108 119.800 0.023 0.000 2.061 109 Q HA -0.239 4.100 4.340 -0.000 0.000 0.204 109 Q C 2.237 178.267 176.000 0.051 0.000 0.984 109 Q CA 1.956 57.792 55.803 0.057 0.000 0.846 109 Q CB -0.248 28.540 28.738 0.084 0.000 0.902 109 Q HN 0.667 nan 8.270 nan 0.000 0.421 110 A N 1.016 123.859 122.820 0.038 0.000 1.902 110 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 110 A C 1.983 179.577 177.584 0.017 0.000 1.181 110 A CA 1.335 53.391 52.037 0.032 0.000 0.623 110 A CB -0.368 18.649 19.000 0.030 0.000 0.818 110 A HN 0.209 nan 8.150 nan 0.000 0.443 111 R N -0.769 119.731 120.500 -0.001 0.000 2.092 111 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 111 R C 2.043 178.322 176.300 -0.035 0.000 1.119 111 R CA 1.305 57.394 56.100 -0.019 0.000 0.970 111 R CB -0.531 29.750 30.300 -0.033 0.000 0.864 111 R HN 0.383 nan 8.270 nan 0.000 0.440 112 V N 1.598 121.480 119.914 -0.053 0.000 2.287 112 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 112 V C 2.478 178.559 176.094 -0.022 0.000 1.053 112 V CA 1.633 63.882 62.300 -0.085 0.000 1.027 112 V CB -0.423 31.306 31.823 -0.157 0.000 0.646 112 V HN 0.207 nan 8.190 nan 0.000 0.447 113 K N 0.257 120.682 120.400 0.041 0.000 2.057 113 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 113 K C 2.236 178.855 176.600 0.032 0.000 1.049 113 K CA 1.747 58.076 56.287 0.070 0.000 0.931 113 K CB -0.694 31.852 32.500 0.076 0.000 0.714 113 K HN 0.450 nan 8.250 nan 0.000 0.440 114 A N 1.242 124.071 122.820 0.015 0.000 1.902 114 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 114 A C 2.407 179.990 177.584 -0.001 0.000 1.181 114 A CA 1.290 53.331 52.037 0.007 0.000 0.623 114 A CB -0.576 18.426 19.000 0.003 0.000 0.818 114 A HN 0.274 nan 8.150 nan 0.000 0.443 115 L N -0.770 120.446 121.223 -0.013 0.000 2.017 115 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 115 L C 2.624 179.486 176.870 -0.013 0.000 1.073 115 L CA 1.221 56.048 54.840 -0.021 0.000 0.745 115 L CB -0.558 41.475 42.059 -0.043 0.000 0.894 115 L HN 0.392 nan 8.230 nan 0.000 0.432 116 L N -0.739 120.480 121.223 -0.006 0.000 2.046 116 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 116 L C 2.770 179.651 176.870 0.017 0.000 1.077 116 L CA 1.173 56.019 54.840 0.011 0.000 0.747 116 L CB -0.470 41.614 42.059 0.042 0.000 0.896 116 L HN 0.208 nan 8.230 nan 0.000 0.432 117 R N -0.254 120.257 120.500 0.018 0.000 2.127 117 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 117 R C 2.172 178.477 176.300 0.008 0.000 1.134 117 R CA 1.383 57.492 56.100 0.015 0.000 0.975 117 R CB -0.067 30.241 30.300 0.013 0.000 0.865 117 R HN 0.113 nan 8.270 nan 0.000 0.447 118 R N -0.151 120.351 120.500 0.004 0.000 2.334 118 R HA 0.066 4.406 4.340 -0.000 0.000 0.216 118 R C -0.024 176.276 176.300 -0.001 0.000 0.905 118 R CA 0.188 56.288 56.100 0.000 0.000 1.064 118 R CB 0.550 30.849 30.300 -0.003 0.000 1.046 118 R HN 0.155 nan 8.270 nan 0.000 0.508 119 S N 0.000 115.700 115.700 0.001 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.201 58.200 0.001 0.000 1.107 119 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517