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 1xhe_1_A DATA FIRST_RESID 2 DATA SEQUENCE QTPHILIVED ELVTRNTLKS IFEAEGYDVF EATDGAEMHQ ILSEYDINLV DATA SEQUENCE IMDINLPGKN GLLLARELRE QANVALMFLT GRDNEVDKIL GLEIGADDYI DATA SEQUENCE TKPFNPRELT IRARNLLSRT M 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.923 176.000 -0.128 0.000 1.003 2 Q CA 0.000 55.748 55.803 -0.091 0.000 1.022 2 Q CB 0.000 28.660 28.738 -0.130 0.000 1.108 3 T N 4.431 118.921 114.554 -0.107 0.000 2.928 3 T HA 0.459 4.808 4.350 -0.000 0.000 0.305 3 T C -2.191 172.340 174.700 -0.282 0.000 1.035 3 T CA -0.318 61.728 62.100 -0.089 0.000 1.145 3 T CB 0.479 69.379 68.868 0.054 0.000 0.963 3 T HN 0.583 nan 8.240 nan 0.000 0.545 4 P HA 0.178 nan 4.420 nan 0.000 0.271 4 P C -0.573 176.598 177.300 -0.216 0.000 1.233 4 P CA -0.152 62.692 63.100 -0.428 0.000 0.764 4 P CB 0.065 31.247 31.700 -0.863 0.000 0.825 5 H N 3.215 122.195 119.070 -0.150 0.000 2.552 5 H HA 0.340 4.896 4.556 -0.000 0.000 0.311 5 H C -0.000 175.228 175.328 -0.166 0.000 1.071 5 H CA -0.979 55.032 56.048 -0.061 0.000 1.307 5 H CB 0.823 30.511 29.762 -0.125 0.000 1.416 5 H HN 0.228 nan 8.280 nan 0.000 0.464 6 I N 4.280 124.875 120.570 0.040 0.000 2.354 6 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 6 I C -0.269 175.838 176.117 -0.017 0.000 0.989 6 I CA -0.923 60.306 61.300 -0.118 0.000 1.188 6 I CB 1.114 38.939 38.000 -0.291 0.000 1.342 6 I HN 0.393 nan 8.210 nan 0.000 0.457 7 L N 8.192 129.356 121.223 -0.098 0.000 2.257 7 L HA 0.538 4.878 4.340 -0.000 0.000 0.290 7 L C -0.477 176.363 176.870 -0.051 0.000 1.044 7 L CA 0.111 54.924 54.840 -0.045 0.000 0.810 7 L CB 0.480 42.477 42.059 -0.103 0.000 1.193 7 L HN 0.382 nan 8.230 nan 0.000 0.425 8 I N 6.087 126.656 120.570 -0.001 0.000 2.315 8 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 8 I C -0.542 175.583 176.117 0.013 0.000 1.006 8 I CA -0.736 60.568 61.300 0.007 0.000 1.265 8 I CB 1.464 39.490 38.000 0.044 0.000 1.387 8 I HN 0.276 nan 8.210 nan 0.000 0.475 9 V N 5.656 125.572 119.914 0.003 0.000 2.277 9 V HA 0.412 4.532 4.120 -0.000 0.000 0.269 9 V C -0.298 175.814 176.094 0.031 0.000 1.036 9 V CA -0.316 61.988 62.300 0.007 0.000 0.821 9 V CB 0.604 32.417 31.823 -0.017 0.000 1.052 9 V HN 0.731 nan 8.190 nan 0.000 0.462 10 E N 3.222 123.444 120.200 0.037 0.000 2.343 10 E HA 0.274 4.624 4.350 -0.000 0.000 0.288 10 E C 0.124 176.748 176.600 0.040 0.000 0.907 10 E CA -0.438 55.991 56.400 0.048 0.000 0.792 10 E CB 1.625 31.364 29.700 0.065 0.000 1.275 10 E HN 0.530 nan 8.360 nan 0.000 0.402 11 D N 3.127 123.549 120.400 0.037 0.000 2.333 11 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 11 D C -0.353 175.965 176.300 0.031 0.000 0.984 11 D CA 0.159 54.178 54.000 0.031 0.000 0.873 11 D CB 0.205 41.021 40.800 0.027 0.000 0.935 11 D HN 0.475 nan 8.370 nan 0.000 0.521 12 E N 0.554 120.775 120.200 0.036 0.000 2.166 12 E HA 0.092 4.442 4.350 -0.000 0.000 0.279 12 E C 0.904 177.529 176.600 0.041 0.000 1.095 12 E CA -0.397 56.025 56.400 0.036 0.000 0.888 12 E CB 1.520 31.244 29.700 0.039 0.000 1.041 12 E HN 0.063 nan 8.360 nan 0.000 0.414 13 L N 4.997 126.240 121.223 0.032 0.000 2.046 13 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 13 L C 1.608 178.499 176.870 0.035 0.000 1.077 13 L CA 1.703 56.560 54.840 0.029 0.000 0.747 13 L CB -0.062 42.010 42.059 0.021 0.000 0.896 13 L HN 0.436 nan 8.230 nan 0.000 0.432 14 V N -0.578 119.359 119.914 0.039 0.000 2.244 14 V HA -0.272 3.848 4.120 -0.000 0.000 0.244 14 V C 2.484 178.621 176.094 0.071 0.000 1.042 14 V CA 2.219 64.546 62.300 0.046 0.000 1.006 14 V CB -1.203 30.645 31.823 0.042 0.000 0.641 14 V HN 0.552 nan 8.190 nan 0.000 0.446 15 T N -0.027 114.582 114.554 0.092 0.000 2.653 15 T HA -0.311 4.039 4.350 -0.000 0.000 0.268 15 T C 2.036 176.811 174.700 0.125 0.000 1.035 15 T CA 2.061 64.250 62.100 0.148 0.000 1.154 15 T CB -0.363 68.588 68.868 0.138 0.000 0.862 15 T HN 0.354 nan 8.240 nan 0.000 0.441 16 R N 0.842 121.393 120.500 0.086 0.000 2.115 16 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 16 R C 2.064 178.396 176.300 0.054 0.000 1.111 16 R CA 1.202 57.345 56.100 0.072 0.000 0.976 16 R CB -0.220 30.112 30.300 0.054 0.000 0.870 16 R HN 0.304 nan 8.270 nan 0.000 0.445 17 N N -0.081 118.644 118.700 0.042 0.000 2.106 17 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 17 N C 1.584 177.100 175.510 0.009 0.000 1.029 17 N CA 1.840 54.903 53.050 0.022 0.000 0.848 17 N CB -0.663 37.834 38.487 0.016 0.000 1.007 17 N HN 0.159 nan 8.380 nan 0.000 0.423 18 T N 2.460 117.024 114.554 0.015 0.000 2.555 18 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 18 T C 2.115 176.759 174.700 -0.093 0.000 1.083 18 T CA 1.153 63.233 62.100 -0.032 0.000 1.179 18 T CB -0.651 68.224 68.868 0.012 0.000 0.863 18 T HN 0.150 nan 8.240 nan 0.000 0.412 19 L N 0.848 122.030 121.223 -0.067 0.000 2.089 19 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 19 L C 2.748 179.669 176.870 0.085 0.000 1.079 19 L CA 1.501 56.323 54.840 -0.031 0.000 0.758 19 L CB -0.584 41.536 42.059 0.101 0.000 0.891 19 L HN 0.240 nan 8.230 nan 0.000 0.433 20 K N 0.013 120.454 120.400 0.069 0.000 2.228 20 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 20 K C 2.343 178.967 176.600 0.040 0.000 1.051 20 K CA 1.424 57.765 56.287 0.090 0.000 0.960 20 K CB 0.132 32.659 32.500 0.045 0.000 0.743 20 K HN 0.409 nan 8.250 nan 0.000 0.458 21 S N 0.751 116.438 115.700 -0.022 0.000 2.362 21 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 21 S C 2.089 176.624 174.600 -0.108 0.000 1.032 21 S CA 0.578 58.746 58.200 -0.053 0.000 0.973 21 S CB -0.582 62.584 63.200 -0.057 0.000 0.849 21 S HN 0.291 nan 8.310 nan 0.000 0.465 22 I N 0.462 120.917 120.570 -0.191 0.000 2.181 22 I HA -0.230 3.940 4.170 -0.000 0.000 0.247 22 I C 1.977 177.847 176.117 -0.412 0.000 1.081 22 I CA 1.834 62.922 61.300 -0.353 0.000 1.340 22 I CB -0.442 37.241 38.000 -0.529 0.000 1.036 22 I HN 0.248 nan 8.210 nan 0.000 0.417 23 F N 0.136 120.010 119.950 -0.125 0.000 2.664 23 F HA -0.002 4.525 4.527 0.000 0.000 0.296 23 F C 2.375 178.079 175.800 -0.160 0.000 1.125 23 F CA 0.625 58.540 58.000 -0.142 0.000 1.444 23 F CB -0.217 38.804 39.000 0.036 0.000 1.114 23 F HN 0.005 nan 8.300 nan 0.000 0.576 24 E N 0.065 120.288 120.200 0.039 0.000 2.112 24 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 24 E C 2.144 178.710 176.600 -0.057 0.000 0.979 24 E CA 0.637 57.044 56.400 0.012 0.000 0.814 24 E CB -0.129 29.575 29.700 0.007 0.000 0.762 24 E HN 0.233 nan 8.360 nan 0.000 0.460 25 A N 0.966 123.726 122.820 -0.101 0.000 2.277 25 A HA -0.130 4.190 4.320 -0.000 0.000 0.208 25 A C 1.159 178.641 177.584 -0.171 0.000 1.202 25 A CA 0.957 52.920 52.037 -0.123 0.000 0.762 25 A CB -0.062 18.856 19.000 -0.135 0.000 0.770 25 A HN 0.087 nan 8.150 nan 0.000 0.487 26 E N -1.891 118.165 120.200 -0.240 0.000 2.641 26 E HA 0.214 4.564 4.350 -0.000 0.000 0.224 26 E C 0.925 177.360 176.600 -0.275 0.000 0.951 26 E CA 0.506 56.683 56.400 -0.371 0.000 1.102 26 E CB 0.277 29.518 29.700 -0.765 0.000 1.091 26 E HN 0.747 nan 8.360 nan 0.000 0.507 27 G N 1.761 110.502 108.800 -0.099 0.000 2.160 27 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 27 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 27 G C -0.145 174.899 174.900 0.240 0.000 1.008 27 G CA 0.165 45.299 45.100 0.057 0.000 0.724 27 G HN 0.091 nan 8.290 nan 0.000 0.514 28 Y N 0.698 121.057 120.300 0.098 0.000 2.307 28 Y HA 0.460 5.010 4.550 0.000 0.000 0.324 28 Y C 0.671 176.641 175.900 0.116 0.000 1.238 28 Y CA -2.108 56.060 58.100 0.114 0.000 1.280 28 Y CB 0.642 39.181 38.460 0.130 0.000 1.248 28 Y HN 0.063 nan 8.280 nan 0.000 0.508 29 D N 1.699 122.300 120.400 0.336 0.000 2.325 29 D HA 0.226 4.866 4.640 -0.000 0.000 0.251 29 D C -0.581 175.854 176.300 0.225 0.000 1.196 29 D CA 0.029 54.164 54.000 0.226 0.000 0.866 29 D CB 1.012 41.986 40.800 0.288 0.000 1.101 29 D HN 0.092 nan 8.370 nan 0.000 0.476 30 V N 3.929 123.869 119.914 0.043 0.000 2.383 30 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 30 V C -0.003 176.005 176.094 -0.144 0.000 1.036 30 V CA -0.646 61.691 62.300 0.062 0.000 0.889 30 V CB 0.204 32.059 31.823 0.055 0.000 0.985 30 V HN 0.243 nan 8.190 nan 0.000 0.459 31 F N 2.284 122.152 119.950 -0.137 0.000 2.483 31 F HA 0.648 5.175 4.527 0.000 0.000 0.329 31 F C 0.531 176.268 175.800 -0.104 0.000 1.064 31 F CA -1.141 56.757 58.000 -0.169 0.000 0.986 31 F CB 1.298 40.157 39.000 -0.235 0.000 1.218 31 F HN 0.411 nan 8.300 nan 0.000 0.484 32 E N 0.701 120.950 120.200 0.083 0.000 2.256 32 E HA 0.764 5.114 4.350 -0.000 0.000 0.268 32 E C -1.297 175.328 176.600 0.041 0.000 0.877 32 E CA -0.914 55.508 56.400 0.038 0.000 0.757 32 E CB 2.456 32.155 29.700 -0.001 0.000 1.183 32 E HN 0.701 nan 8.360 nan 0.000 0.418 33 A N 1.435 124.274 122.820 0.031 0.000 2.566 33 A HA 0.618 4.938 4.320 -0.000 0.000 0.292 33 A C -0.076 177.520 177.584 0.020 0.000 1.112 33 A CA -0.471 51.581 52.037 0.024 0.000 0.707 33 A CB 2.137 21.145 19.000 0.013 0.000 1.302 33 A HN 0.512 nan 8.150 nan 0.000 0.409 34 T N -0.391 114.175 114.554 0.019 0.000 2.958 34 T HA 0.292 4.642 4.350 -0.000 0.000 0.256 34 T C -0.501 174.211 174.700 0.020 0.000 0.983 34 T CA 1.064 63.177 62.100 0.022 0.000 0.924 34 T CB -0.231 68.650 68.868 0.022 0.000 1.136 34 T HN 0.976 nan 8.240 nan 0.000 0.506 35 D N -2.269 118.140 120.400 0.014 0.000 2.713 35 D HA 0.376 5.016 4.640 -0.000 0.000 0.306 35 D C 1.209 177.506 176.300 -0.006 0.000 1.299 35 D CA -0.117 53.891 54.000 0.014 0.000 0.823 35 D CB 0.098 40.913 40.800 0.025 0.000 1.353 35 D HN -0.079 nan 8.370 nan 0.000 0.447 36 G N -0.322 108.478 108.800 -0.001 0.000 2.418 36 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 36 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 36 G C 1.366 176.277 174.900 0.019 0.000 1.158 36 G CA 1.693 46.772 45.100 -0.035 0.000 0.771 36 G HN 0.743 nan 8.290 nan 0.000 0.545 37 A N 1.140 124.008 122.820 0.080 0.000 1.858 37 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 37 A C 2.181 179.817 177.584 0.085 0.000 1.190 37 A CA 1.959 54.063 52.037 0.111 0.000 0.617 37 A CB -0.472 18.574 19.000 0.078 0.000 0.827 37 A HN 0.463 nan 8.150 nan 0.000 0.443 38 E N -0.854 119.375 120.200 0.049 0.000 2.110 38 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 38 E C 2.065 178.683 176.600 0.031 0.000 0.988 38 E CA 1.224 57.652 56.400 0.047 0.000 0.804 38 E CB -0.317 29.406 29.700 0.038 0.000 0.745 38 E HN 0.728 nan 8.360 nan 0.000 0.458 39 M N 0.730 120.314 119.600 -0.028 0.000 2.065 39 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 39 M C 2.130 178.380 176.300 -0.084 0.000 1.069 39 M CA 1.680 56.925 55.300 -0.093 0.000 1.110 39 M CB -0.192 32.289 32.600 -0.199 0.000 1.328 39 M HN 0.168 nan 8.290 nan 0.000 0.405 40 H N 0.246 119.326 119.070 0.017 0.000 2.387 40 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 40 H C 2.056 177.394 175.328 0.017 0.000 1.099 40 H CA 1.845 57.900 56.048 0.012 0.000 1.315 40 H CB -0.455 29.313 29.762 0.011 0.000 1.380 40 H HN 0.622 nan 8.280 nan 0.000 0.513 41 Q N 0.061 119.944 119.800 0.139 0.000 2.016 41 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 41 Q C 2.554 178.618 176.000 0.107 0.000 0.978 41 Q CA 1.162 57.028 55.803 0.104 0.000 0.833 41 Q CB -0.020 28.775 28.738 0.095 0.000 0.895 41 Q HN 0.387 nan 8.270 nan 0.000 0.427 42 I N 0.684 121.326 120.570 0.119 0.000 2.361 42 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 42 I C 1.944 178.109 176.117 0.081 0.000 1.133 42 I CA 0.964 62.363 61.300 0.165 0.000 1.413 42 I CB -0.104 37.968 38.000 0.121 0.000 1.073 42 I HN 0.198 nan 8.210 nan 0.000 0.424 43 L N -0.680 120.562 121.223 0.032 0.000 2.217 43 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 43 L C 2.505 179.384 176.870 0.015 0.000 1.107 43 L CA 0.758 55.600 54.840 0.005 0.000 0.783 43 L CB -0.431 41.639 42.059 0.017 0.000 0.919 43 L HN 0.147 nan 8.230 nan 0.000 0.442 44 S N -0.334 115.385 115.700 0.031 0.000 2.348 44 S HA -0.134 4.336 4.470 -0.000 0.000 0.219 44 S C 2.334 176.906 174.600 -0.046 0.000 1.033 44 S CA 1.286 59.486 58.200 -0.000 0.000 0.974 44 S CB -0.252 62.953 63.200 0.008 0.000 0.868 44 S HN 0.564 nan 8.310 nan 0.000 0.459 45 E N 1.090 121.256 120.200 -0.056 0.000 2.001 45 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 45 E C 0.785 177.166 176.600 -0.364 0.000 1.002 45 E CA 1.192 57.441 56.400 -0.252 0.000 0.819 45 E CB -0.871 28.632 29.700 -0.327 0.000 0.769 45 E HN 0.618 nan 8.360 nan 0.000 0.454 46 Y N -0.590 119.659 120.300 -0.085 0.000 2.534 46 Y HA 0.531 5.081 4.550 -0.000 0.000 0.338 46 Y C -0.078 175.724 175.900 -0.164 0.000 1.279 46 Y CA -1.037 56.971 58.100 -0.152 0.000 1.436 46 Y CB 0.579 38.835 38.460 -0.341 0.000 1.573 46 Y HN 0.163 nan 8.280 nan 0.000 0.567 47 D N 0.513 120.952 120.400 0.064 0.000 2.392 47 D HA 0.391 5.031 4.640 -0.000 0.000 0.228 47 D C -1.376 174.932 176.300 0.014 0.000 1.074 47 D CA -0.134 53.896 54.000 0.050 0.000 0.838 47 D CB 0.430 41.293 40.800 0.106 0.000 1.067 47 D HN 0.199 nan 8.370 nan 0.000 0.511 48 I N 3.679 124.194 120.570 -0.091 0.000 2.378 48 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 48 I C 0.625 176.666 176.117 -0.126 0.000 0.992 48 I CA -0.421 60.790 61.300 -0.148 0.000 1.154 48 I CB 1.451 39.328 38.000 -0.206 0.000 1.315 48 I HN 0.472 nan 8.210 nan 0.000 0.448 49 N N 4.290 122.902 118.700 -0.146 0.000 2.402 49 N HA 0.084 4.824 4.740 -0.000 0.000 0.174 49 N C -0.129 175.281 175.510 -0.166 0.000 1.027 49 N CA 0.316 53.267 53.050 -0.164 0.000 0.891 49 N CB 0.465 38.822 38.487 -0.217 0.000 1.016 49 N HN 0.381 nan 8.380 nan 0.000 0.439 50 L N 0.822 121.932 121.223 -0.189 0.000 2.470 50 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 50 L C -1.581 175.173 176.870 -0.193 0.000 0.964 50 L CA -0.835 53.889 54.840 -0.193 0.000 0.839 50 L CB 1.920 43.834 42.059 -0.241 0.000 1.276 50 L HN -0.275 nan 8.230 nan 0.000 0.403 51 V N 6.469 126.280 119.914 -0.172 0.000 2.394 51 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 51 V C 0.065 176.056 176.094 -0.171 0.000 1.031 51 V CA -0.303 61.898 62.300 -0.166 0.000 0.881 51 V CB 1.504 33.230 31.823 -0.163 0.000 0.982 51 V HN 0.603 nan 8.190 nan 0.000 0.451 52 I N 5.974 126.462 120.570 -0.137 0.000 2.362 52 I HA 0.592 4.762 4.170 -0.000 0.000 0.289 52 I C -0.274 175.808 176.117 -0.057 0.000 0.994 52 I CA -0.274 60.973 61.300 -0.089 0.000 1.158 52 I CB 1.581 39.569 38.000 -0.019 0.000 1.315 52 I HN 0.630 nan 8.210 nan 0.000 0.451 53 M N 6.440 126.003 119.600 -0.063 0.000 2.326 53 M HA 0.423 4.903 4.480 -0.000 0.000 0.292 53 M C -1.422 174.963 176.300 0.143 0.000 1.081 53 M CA -0.407 54.893 55.300 0.000 0.000 0.919 53 M CB 1.901 34.444 32.600 -0.094 0.000 1.634 53 M HN 0.384 nan 8.290 nan 0.000 0.451 54 D N 3.098 123.576 120.400 0.129 0.000 2.313 54 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 54 D C 0.758 177.151 176.300 0.156 0.000 1.094 54 D CA 0.067 54.144 54.000 0.128 0.000 0.925 54 D CB 1.197 42.043 40.800 0.077 0.000 1.188 54 D HN 0.796 nan 8.370 nan 0.000 0.430 55 I N 1.328 121.950 120.570 0.087 0.000 2.333 55 I HA -0.124 4.046 4.170 -0.000 0.000 0.246 55 I C 0.637 176.772 176.117 0.030 0.000 1.106 55 I CA 0.460 61.776 61.300 0.027 0.000 1.411 55 I CB -0.022 37.934 38.000 -0.073 0.000 1.082 55 I HN 0.192 nan 8.210 nan 0.000 0.420 56 N N 3.017 121.732 118.700 0.025 0.000 2.437 56 N HA 0.410 5.150 4.740 -0.000 0.000 0.243 56 N C -0.689 174.839 175.510 0.031 0.000 1.041 56 N CA 0.154 53.217 53.050 0.022 0.000 0.940 56 N CB 1.703 40.198 38.487 0.013 0.000 1.133 56 N HN 0.136 nan 8.380 nan 0.000 0.506 57 L N 1.866 123.109 121.223 0.034 0.000 2.260 57 L HA 0.623 4.963 4.340 -0.000 0.000 0.265 57 L C -2.128 174.758 176.870 0.028 0.000 1.015 57 L CA -2.148 52.712 54.840 0.033 0.000 0.826 57 L CB 1.052 43.134 42.059 0.038 0.000 1.373 57 L HN 0.227 nan 8.230 nan 0.000 0.450 58 P HA 0.342 nan 4.420 nan 0.000 0.281 58 P C 0.141 177.458 177.300 0.027 0.000 1.252 58 P CA 0.302 63.417 63.100 0.024 0.000 0.778 58 P CB 1.010 32.724 31.700 0.023 0.000 0.895 59 G N 3.088 111.904 108.800 0.026 0.000 2.503 59 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.235 59 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.235 59 G C -0.816 174.103 174.900 0.033 0.000 1.179 59 G CA -0.719 44.399 45.100 0.030 0.000 0.944 59 G HN 0.589 nan 8.290 nan 0.000 0.580 60 K N 1.970 122.394 120.400 0.040 0.000 2.451 60 K HA 0.271 4.591 4.320 -0.000 0.000 0.280 60 K C 0.849 177.476 176.600 0.045 0.000 1.020 60 K CA 0.487 56.801 56.287 0.045 0.000 1.008 60 K CB 0.200 32.735 32.500 0.058 0.000 0.917 60 K HN 0.790 nan 8.250 nan 0.000 0.478 61 N N 1.078 119.802 118.700 0.041 0.000 2.416 61 N HA -0.044 4.696 4.740 -0.000 0.000 0.246 61 N C 1.183 176.736 175.510 0.072 0.000 1.260 61 N CA 0.275 53.351 53.050 0.044 0.000 0.897 61 N CB 0.693 39.195 38.487 0.024 0.000 1.110 61 N HN 0.507 nan 8.380 nan 0.000 0.439 62 G N 0.879 109.737 108.800 0.096 0.000 2.475 62 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 62 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 62 G C 1.225 176.294 174.900 0.281 0.000 1.125 62 G CA 0.927 46.149 45.100 0.203 0.000 0.755 62 G HN 0.580 nan 8.290 nan 0.000 0.565 63 L N -0.376 120.906 121.223 0.098 0.000 2.046 63 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 63 L C 2.816 179.773 176.870 0.145 0.000 1.077 63 L CA 0.617 55.507 54.840 0.084 0.000 0.747 63 L CB -0.433 41.596 42.059 -0.051 0.000 0.896 63 L HN 0.178 nan 8.230 nan 0.000 0.432 64 L N -0.710 120.572 121.223 0.098 0.000 2.027 64 L HA -0.233 4.107 4.340 -0.000 0.000 0.206 64 L C 2.581 179.516 176.870 0.109 0.000 1.074 64 L CA 1.068 55.961 54.840 0.089 0.000 0.745 64 L CB -0.102 41.997 42.059 0.067 0.000 0.898 64 L HN 0.238 nan 8.230 nan 0.000 0.433 65 L N -0.038 121.253 121.223 0.113 0.000 2.042 65 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 65 L C 2.810 179.736 176.870 0.093 0.000 1.076 65 L CA 2.148 57.043 54.840 0.091 0.000 0.749 65 L CB -1.557 40.532 42.059 0.050 0.000 0.893 65 L HN 0.255 nan 8.230 nan 0.000 0.432 66 A N -1.136 121.773 122.820 0.148 0.000 1.873 66 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 66 A C 2.518 180.173 177.584 0.119 0.000 1.186 66 A CA 1.550 53.664 52.037 0.129 0.000 0.616 66 A CB -0.504 18.675 19.000 0.298 0.000 0.823 66 A HN 0.326 nan 8.150 nan 0.000 0.442 67 R N -0.263 120.321 120.500 0.139 0.000 2.096 67 R HA -0.200 4.140 4.340 -0.000 0.000 0.240 67 R C 2.183 178.531 176.300 0.079 0.000 1.139 67 R CA 2.066 58.226 56.100 0.101 0.000 0.952 67 R CB -0.278 30.076 30.300 0.089 0.000 0.854 67 R HN 0.735 nan 8.270 nan 0.000 0.436 68 E N 0.141 120.394 120.200 0.089 0.000 2.047 68 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 68 E C 1.977 178.633 176.600 0.093 0.000 0.987 68 E CA 1.120 57.574 56.400 0.090 0.000 0.799 68 E CB -0.214 29.559 29.700 0.122 0.000 0.752 68 E HN 0.144 nan 8.360 nan 0.000 0.449 69 L N 1.472 122.757 121.223 0.103 0.000 2.013 69 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 69 L C 2.065 178.961 176.870 0.044 0.000 1.073 69 L CA 1.780 56.667 54.840 0.078 0.000 0.753 69 L CB -0.255 41.820 42.059 0.026 0.000 0.890 69 L HN -0.051 nan 8.230 nan 0.000 0.432 70 R N 0.014 120.537 120.500 0.039 0.000 2.193 70 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 70 R C 2.156 178.472 176.300 0.027 0.000 1.110 70 R CA 1.117 57.234 56.100 0.028 0.000 0.988 70 R CB -0.493 29.830 30.300 0.037 0.000 0.871 70 R HN 0.603 nan 8.270 nan 0.000 0.458 71 E N -0.263 119.957 120.200 0.033 0.000 2.216 71 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 71 E C 1.695 178.305 176.600 0.017 0.000 0.988 71 E CA 0.622 57.036 56.400 0.024 0.000 0.834 71 E CB 0.302 30.017 29.700 0.025 0.000 0.772 71 E HN 0.238 nan 8.360 nan 0.000 0.479 72 Q N -0.940 118.873 119.800 0.022 0.000 2.349 72 Q HA 0.242 4.582 4.340 -0.000 0.000 0.209 72 Q C 0.149 176.154 176.000 0.008 0.000 0.920 72 Q CA 0.493 56.305 55.803 0.015 0.000 0.901 72 Q CB 1.411 30.163 28.738 0.024 0.000 1.021 72 Q HN 0.096 nan 8.270 nan 0.000 0.519 73 A N 1.276 124.100 122.820 0.007 0.000 2.612 73 A HA 0.421 4.741 4.320 -0.000 0.000 0.293 73 A C -0.669 176.909 177.584 -0.011 0.000 1.075 73 A CA -0.593 51.441 52.037 -0.005 0.000 0.680 73 A CB 0.481 19.476 19.000 -0.008 0.000 1.279 73 A HN 0.323 nan 8.150 nan 0.000 0.411 74 N N 0.796 119.485 118.700 -0.018 0.000 2.273 74 N HA 0.215 4.955 4.740 -0.000 0.000 0.231 74 N C 0.201 175.690 175.510 -0.035 0.000 1.134 74 N CA -0.227 52.811 53.050 -0.021 0.000 0.856 74 N CB 1.030 39.508 38.487 -0.016 0.000 1.068 74 N HN 0.496 nan 8.380 nan 0.000 0.510 75 V N 1.439 121.325 119.914 -0.046 0.000 2.928 75 V HA 0.152 4.272 4.120 -0.000 0.000 0.307 75 V C 0.749 176.798 176.094 -0.074 0.000 1.105 75 V CA -0.273 61.988 62.300 -0.065 0.000 1.223 75 V CB 0.146 31.924 31.823 -0.076 0.000 0.930 75 V HN 0.439 nan 8.190 nan 0.000 0.499 76 A N 6.758 129.529 122.820 -0.082 0.000 2.546 76 A HA 0.476 4.796 4.320 -0.000 0.000 0.243 76 A C -0.505 177.013 177.584 -0.109 0.000 1.063 76 A CA 0.131 52.118 52.037 -0.082 0.000 0.757 76 A CB -0.083 18.867 19.000 -0.082 0.000 0.991 76 A HN 1.340 nan 8.150 nan 0.000 0.503 77 L N 3.372 124.527 121.223 -0.112 0.000 2.438 77 L HA 0.758 5.098 4.340 -0.000 0.000 0.270 77 L C -0.670 176.091 176.870 -0.181 0.000 0.972 77 L CA -0.202 54.530 54.840 -0.179 0.000 0.831 77 L CB 1.574 43.503 42.059 -0.217 0.000 1.273 77 L HN 0.773 nan 8.230 nan 0.000 0.405 78 M N 4.671 124.144 119.600 -0.211 0.000 2.395 78 M HA 0.471 4.951 4.480 -0.000 0.000 0.307 78 M C -1.331 174.825 176.300 -0.241 0.000 1.091 78 M CA -0.325 54.887 55.300 -0.146 0.000 0.919 78 M CB 2.136 34.725 32.600 -0.019 0.000 1.662 78 M HN 0.361 nan 8.290 nan 0.000 0.440 79 F N 2.459 122.360 119.950 -0.082 0.000 2.385 79 F HA 0.486 5.013 4.527 -0.000 0.000 0.336 79 F C -0.072 175.533 175.800 -0.325 0.000 1.100 79 F CA -0.490 57.382 58.000 -0.213 0.000 1.116 79 F CB 0.869 39.669 39.000 -0.335 0.000 1.166 79 F HN 0.308 nan 8.300 nan 0.000 0.511 80 L N 1.699 122.938 121.223 0.025 0.000 2.344 80 L HA 0.600 4.940 4.340 -0.000 0.000 0.272 80 L C -0.069 176.724 176.870 -0.129 0.000 1.035 80 L CA -0.129 54.687 54.840 -0.040 0.000 0.807 80 L CB 1.814 43.921 42.059 0.079 0.000 1.237 80 L HN 0.671 nan 8.230 nan 0.000 0.442 81 T N 0.177 114.651 114.554 -0.134 0.000 2.982 81 T HA 0.451 4.801 4.350 -0.000 0.000 0.321 81 T C 0.578 175.235 174.700 -0.072 0.000 1.229 81 T CA -0.009 62.045 62.100 -0.078 0.000 1.044 81 T CB 1.463 70.314 68.868 -0.028 0.000 1.184 81 T HN 0.733 nan 8.240 nan 0.000 0.477 82 G N 2.977 111.745 108.800 -0.054 0.000 2.920 82 G HA2 0.267 4.227 3.960 -0.000 0.000 0.208 82 G HA3 0.267 4.227 3.960 -0.000 0.000 0.208 82 G C 0.515 175.382 174.900 -0.054 0.000 1.159 82 G CA -0.059 44.996 45.100 -0.076 0.000 0.784 82 G HN 0.826 nan 8.290 nan 0.000 0.535 83 R N 0.235 120.724 120.500 -0.018 0.000 2.584 83 R HA 0.233 4.573 4.340 -0.000 0.000 0.276 83 R C -2.099 174.227 176.300 0.044 0.000 1.046 83 R CA -0.819 55.281 56.100 0.001 0.000 0.906 83 R CB 0.744 31.044 30.300 -0.000 0.000 1.215 83 R HN -0.125 nan 8.270 nan 0.000 0.449 84 D N 1.964 122.385 120.400 0.035 0.000 2.458 84 D HA 0.051 4.691 4.640 -0.000 0.000 0.243 84 D C -0.676 175.640 176.300 0.027 0.000 1.146 84 D CA 1.110 55.139 54.000 0.049 0.000 0.877 84 D CB 0.632 41.448 40.800 0.026 0.000 1.176 84 D HN 0.499 nan 8.370 nan 0.000 0.461 85 N N 2.243 120.953 118.700 0.016 0.000 2.905 85 N HA -0.039 4.701 4.740 -0.000 0.000 0.255 85 N C 0.198 175.662 175.510 -0.076 0.000 1.199 85 N CA -0.353 52.685 53.050 -0.019 0.000 0.911 85 N CB 1.133 39.617 38.487 -0.004 0.000 1.550 85 N HN 0.114 nan 8.380 nan 0.000 0.599 86 E N 1.959 122.113 120.200 -0.076 0.000 2.085 86 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 86 E C 1.181 177.698 176.600 -0.138 0.000 0.994 86 E CA 1.582 57.919 56.400 -0.104 0.000 0.801 86 E CB 0.003 29.664 29.700 -0.066 0.000 0.743 86 E HN 0.490 nan 8.360 nan 0.000 0.453 87 V N 0.922 120.771 119.914 -0.107 0.000 2.307 87 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 87 V C 1.624 177.629 176.094 -0.148 0.000 1.045 87 V CA 2.089 64.325 62.300 -0.106 0.000 1.024 87 V CB -0.487 31.294 31.823 -0.069 0.000 0.651 87 V HN 0.253 nan 8.190 nan 0.000 0.449 88 D N -0.132 120.175 120.400 -0.155 0.000 2.144 88 D HA -0.175 4.464 4.640 -0.000 0.000 0.199 88 D C 2.114 178.166 176.300 -0.414 0.000 0.984 88 D CA 1.450 55.342 54.000 -0.180 0.000 0.834 88 D CB -0.183 40.579 40.800 -0.064 0.000 0.955 88 D HN 0.466 nan 8.370 nan 0.000 0.465 89 K N 0.521 120.513 120.400 -0.680 0.000 2.002 89 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 89 K C 1.943 178.170 176.600 -0.621 0.000 1.048 89 K CA 1.022 56.529 56.287 -1.301 0.000 0.930 89 K CB -0.435 31.533 32.500 -0.887 0.000 0.714 89 K HN -0.021 nan 8.250 nan 0.000 0.438 90 I N 0.930 121.305 120.570 -0.326 0.000 2.315 90 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 90 I C 2.025 178.077 176.117 -0.109 0.000 1.117 90 I CA 0.974 62.172 61.300 -0.169 0.000 1.404 90 I CB -0.094 37.839 38.000 -0.112 0.000 1.071 90 I HN 0.217 nan 8.210 nan 0.000 0.419 91 L N -0.404 120.746 121.223 -0.122 0.000 2.017 91 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 91 L C 2.575 179.436 176.870 -0.016 0.000 1.073 91 L CA 1.587 56.389 54.840 -0.064 0.000 0.745 91 L CB -1.270 40.742 42.059 -0.079 0.000 0.894 91 L HN 0.364 nan 8.230 nan 0.000 0.432 92 G N 0.174 108.941 108.800 -0.056 0.000 2.446 92 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 92 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 92 G C 1.580 176.669 174.900 0.316 0.000 1.168 92 G CA 0.812 45.998 45.100 0.143 0.000 0.771 92 G HN 0.255 nan 8.290 nan 0.000 0.551 93 L N 0.131 121.450 121.223 0.161 0.000 2.072 93 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 93 L C 2.715 179.647 176.870 0.102 0.000 1.079 93 L CA 1.419 56.347 54.840 0.147 0.000 0.752 93 L CB -0.461 41.647 42.059 0.081 0.000 0.906 93 L HN 0.276 nan 8.230 nan 0.000 0.436 94 E N 1.662 121.897 120.200 0.059 0.000 2.097 94 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 94 E C 1.860 178.501 176.600 0.069 0.000 1.000 94 E CA 1.893 58.321 56.400 0.046 0.000 0.804 94 E CB -0.371 29.341 29.700 0.021 0.000 0.740 94 E HN 0.590 nan 8.360 nan 0.000 0.454 95 I N -2.842 117.789 120.570 0.102 0.000 3.176 95 I HA 0.329 4.499 4.170 -0.000 0.000 0.275 95 I C 1.476 177.658 176.117 0.108 0.000 1.298 95 I CA 1.138 62.503 61.300 0.108 0.000 1.445 95 I CB 0.242 38.319 38.000 0.128 0.000 1.075 95 I HN 0.201 nan 8.210 nan 0.000 0.482 96 G N 0.045 108.915 108.800 0.117 0.000 2.227 96 G HA2 0.016 3.976 3.960 -0.000 0.000 0.168 96 G HA3 0.016 3.976 3.960 -0.000 0.000 0.168 96 G C 0.453 175.396 174.900 0.072 0.000 1.006 96 G CA -0.288 44.860 45.100 0.079 0.000 0.684 96 G HN 0.846 nan 8.290 nan 0.000 0.489 97 A N 0.581 123.479 122.820 0.131 0.000 2.540 97 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 97 A C 1.213 178.848 177.584 0.085 0.000 1.061 97 A CA 1.003 53.083 52.037 0.071 0.000 0.758 97 A CB 0.251 19.395 19.000 0.239 0.000 0.991 97 A HN 0.238 nan 8.150 nan 0.000 0.502 98 D N 0.231 120.651 120.400 0.034 0.000 2.234 98 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 98 D C 0.018 176.369 176.300 0.085 0.000 0.962 98 D CA 1.208 55.237 54.000 0.048 0.000 0.855 98 D CB 0.386 41.196 40.800 0.017 0.000 0.951 98 D HN 0.638 nan 8.370 nan 0.000 0.500 99 D N -1.689 118.775 120.400 0.107 0.000 2.615 99 D HA 0.202 4.842 4.640 -0.000 0.000 0.267 99 D C -1.743 174.708 176.300 0.252 0.000 1.236 99 D CA -0.594 53.503 54.000 0.162 0.000 0.839 99 D CB 2.128 43.000 40.800 0.120 0.000 1.380 99 D HN -0.178 nan 8.370 nan 0.000 0.433 100 Y N 2.256 122.642 120.300 0.142 0.000 2.315 100 Y HA 0.419 4.969 4.550 -0.000 0.000 0.324 100 Y C -0.912 175.075 175.900 0.144 0.000 1.062 100 Y CA -0.698 57.512 58.100 0.183 0.000 1.159 100 Y CB 0.661 39.211 38.460 0.150 0.000 1.145 100 Y HN 0.291 nan 8.280 nan 0.000 0.442 101 I N 2.182 122.702 120.570 -0.083 0.000 2.785 101 I HA 0.750 4.920 4.170 -0.000 0.000 0.302 101 I C -1.476 174.626 176.117 -0.025 0.000 1.069 101 I CA -0.605 60.725 61.300 0.050 0.000 1.045 101 I CB 2.202 40.282 38.000 0.135 0.000 1.236 101 I HN 0.546 nan 8.210 nan 0.000 0.429 102 T N 3.738 118.315 114.554 0.037 0.000 2.893 102 T HA 0.434 4.784 4.350 -0.000 0.000 0.293 102 T C -0.375 174.248 174.700 -0.130 0.000 1.027 102 T CA -0.580 61.513 62.100 -0.012 0.000 0.988 102 T CB 1.769 70.684 68.868 0.078 0.000 1.043 102 T HN 0.629 nan 8.240 nan 0.000 0.461 103 K N 3.342 123.581 120.400 -0.268 0.000 2.202 103 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 103 K C -2.088 174.385 176.600 -0.212 0.000 1.010 103 K CA -1.413 54.607 56.287 -0.445 0.000 0.940 103 K CB 0.390 32.568 32.500 -0.536 0.000 0.983 103 K HN 0.386 nan 8.250 nan 0.000 0.475 104 P HA 0.164 nan 4.420 nan 0.000 0.282 104 P C -1.101 176.135 177.300 -0.108 0.000 1.249 104 P CA -0.458 62.485 63.100 -0.261 0.000 0.806 104 P CB 0.430 32.079 31.700 -0.085 0.000 0.984 105 F N -0.313 119.636 119.950 -0.001 0.000 2.404 105 F HA 0.422 4.949 4.527 -0.000 0.000 0.339 105 F C 0.434 176.225 175.800 -0.016 0.000 1.105 105 F CA -2.554 55.444 58.000 -0.004 0.000 1.087 105 F CB -0.429 38.568 39.000 -0.006 0.000 1.143 105 F HN 0.167 nan 8.300 nan 0.000 0.491 106 N N 4.124 122.950 118.700 0.210 0.000 2.452 106 N HA 0.170 4.910 4.740 -0.000 0.000 0.266 106 N C -1.846 173.661 175.510 -0.005 0.000 1.175 106 N CA -1.672 51.430 53.050 0.087 0.000 0.945 106 N CB 1.291 39.807 38.487 0.048 0.000 1.063 106 N HN 0.267 nan 8.380 nan 0.000 0.472 107 P HA -0.060 nan 4.420 nan 0.000 0.218 107 P C 1.113 178.303 177.300 -0.184 0.000 1.148 107 P CA 0.849 63.807 63.100 -0.238 0.000 0.822 107 P CB 0.447 31.997 31.700 -0.249 0.000 0.784 108 R N 0.150 120.586 120.500 -0.106 0.000 2.073 108 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 108 R C 2.208 178.476 176.300 -0.053 0.000 1.134 108 R CA 1.472 57.524 56.100 -0.080 0.000 0.952 108 R CB -1.456 28.817 30.300 -0.046 0.000 0.850 108 R HN 0.396 nan 8.270 nan 0.000 0.433 109 E N 0.437 120.623 120.200 -0.023 0.000 2.110 109 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 109 E C 1.877 178.484 176.600 0.013 0.000 0.988 109 E CA 0.938 57.344 56.400 0.010 0.000 0.804 109 E CB -0.095 29.628 29.700 0.038 0.000 0.745 109 E HN 0.105 nan 8.360 nan 0.000 0.458 110 L N 0.960 122.168 121.223 -0.024 0.000 2.017 110 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 110 L C 2.566 179.430 176.870 -0.010 0.000 1.073 110 L CA 2.621 57.449 54.840 -0.020 0.000 0.745 110 L CB -0.906 41.074 42.059 -0.132 0.000 0.894 110 L HN 0.362 nan 8.230 nan 0.000 0.432 111 T N -2.977 111.504 114.554 -0.122 0.000 2.904 111 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 111 T C 2.000 176.733 174.700 0.055 0.000 1.059 111 T CA 1.455 63.515 62.100 -0.067 0.000 1.137 111 T CB -0.750 67.986 68.868 -0.221 0.000 0.879 111 T HN 0.370 nan 8.240 nan 0.000 0.467 112 I N 0.951 121.535 120.570 0.023 0.000 2.202 112 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 112 I C 3.181 179.342 176.117 0.073 0.000 1.091 112 I CA 1.178 62.506 61.300 0.045 0.000 1.368 112 I CB -0.346 37.668 38.000 0.023 0.000 1.058 112 I HN 0.138 nan 8.210 nan 0.000 0.410 113 R N 0.851 121.397 120.500 0.077 0.000 2.073 113 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 113 R C 2.494 178.863 176.300 0.115 0.000 1.134 113 R CA 1.580 57.733 56.100 0.088 0.000 0.952 113 R CB -0.519 29.836 30.300 0.091 0.000 0.850 113 R HN 0.378 nan 8.270 nan 0.000 0.433 114 A N 1.369 124.297 122.820 0.180 0.000 1.908 114 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 114 A C 2.151 179.845 177.584 0.184 0.000 1.181 114 A CA 1.643 53.818 52.037 0.229 0.000 0.627 114 A CB -0.530 18.762 19.000 0.488 0.000 0.818 114 A HN 0.309 nan 8.150 nan 0.000 0.445 115 R N -0.368 120.253 120.500 0.202 0.000 2.075 115 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 115 R C 1.715 178.066 176.300 0.085 0.000 1.126 115 R CA 1.746 57.944 56.100 0.163 0.000 0.963 115 R CB -0.376 30.018 30.300 0.158 0.000 0.858 115 R HN 0.490 nan 8.270 nan 0.000 0.435 116 N N 0.930 119.673 118.700 0.072 0.000 2.120 116 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 116 N C 1.683 177.213 175.510 0.033 0.000 1.024 116 N CA 1.079 54.157 53.050 0.046 0.000 0.852 116 N CB -0.290 38.223 38.487 0.043 0.000 1.003 116 N HN 0.215 nan 8.380 nan 0.000 0.424 117 L N 0.580 121.825 121.223 0.036 0.000 2.072 117 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 117 L C 1.816 178.682 176.870 -0.008 0.000 1.079 117 L CA 1.110 55.960 54.840 0.016 0.000 0.752 117 L CB -0.664 41.407 42.059 0.019 0.000 0.906 117 L HN -0.017 nan 8.230 nan 0.000 0.436 118 L N -0.590 120.626 121.223 -0.013 0.000 2.083 118 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 118 L C 2.622 179.468 176.870 -0.040 0.000 1.083 118 L CA 1.614 56.421 54.840 -0.054 0.000 0.752 118 L CB -1.355 40.647 42.059 -0.095 0.000 0.899 118 L HN 0.276 nan 8.230 nan 0.000 0.433 119 S N -0.964 114.729 115.700 -0.012 0.000 2.399 119 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 119 S C 1.987 176.579 174.600 -0.013 0.000 1.022 119 S CA 0.943 59.138 58.200 -0.008 0.000 0.983 119 S CB -0.088 63.116 63.200 0.008 0.000 0.803 119 S HN 0.431 nan 8.310 nan 0.000 0.480 120 R N 0.358 120.852 120.500 -0.011 0.000 2.161 120 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 120 R C 2.344 178.631 176.300 -0.022 0.000 1.055 120 R CA 1.630 57.723 56.100 -0.012 0.000 0.996 120 R CB -0.437 29.860 30.300 -0.005 0.000 0.901 120 R HN 0.559 nan 8.270 nan 0.000 0.456 121 T N -2.521 112.013 114.554 -0.033 0.000 3.023 121 T HA 0.240 4.590 4.350 -0.000 0.000 0.249 121 T C 1.225 175.893 174.700 -0.053 0.000 1.050 121 T CA -0.016 62.058 62.100 -0.043 0.000 1.088 121 T CB 0.313 69.150 68.868 -0.051 0.000 0.946 121 T HN -0.102 nan 8.240 nan 0.000 0.480 122 M N 0.000 119.563 119.600 -0.062 0.000 2.572 122 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 122 M CA 0.000 55.257 55.300 -0.071 0.000 0.988 122 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 122 M HN 0.000 nan 8.290 nan 0.000 0.411