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 1x6p_1_A DATA FIRST_RESID 25 DATA SEQUENCE GTEFARSEGA SALASVNPLK TTVEEALSRG WSVKSGTGTE DATKKEVPLG DATA SEQUENCE VAADANKLGT IALKPDPADG TADITLTFTM GGAGPKNKGK IITLTRTAAD DATA SEQUENCE GLWKcTSDQD EQFIPKGcSR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 25 G C 0.000 174.872 174.900 -0.046 0.000 0.946 25 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 26 T N -1.057 113.438 114.554 -0.097 0.000 3.092 26 T HA 0.356 4.706 4.350 -0.002 0.000 0.258 26 T C 0.536 175.049 174.700 -0.311 0.000 1.031 26 T CA 0.196 62.203 62.100 -0.155 0.000 0.925 26 T CB 0.712 69.489 68.868 -0.151 0.000 1.036 26 T HN 0.323 nan 8.240 nan 0.000 0.544 27 E N 1.096 121.139 120.200 -0.262 0.000 2.413 27 E HA 0.056 4.405 4.350 -0.002 0.000 0.263 27 E C -0.907 175.529 176.600 -0.273 0.000 1.015 27 E CA -0.430 55.775 56.400 -0.325 0.000 0.916 27 E CB 0.293 29.868 29.700 -0.208 0.000 0.947 27 E HN 0.520 nan 8.360 nan 0.000 0.440 28 F N 3.942 123.840 119.950 -0.086 0.000 2.705 28 F HA 0.157 4.683 4.527 -0.002 0.000 0.355 28 F C 1.462 177.171 175.800 -0.150 0.000 1.172 28 F CA -0.447 57.501 58.000 -0.086 0.000 1.332 28 F CB -0.013 38.953 39.000 -0.058 0.000 1.621 28 F HN 0.596 nan 8.300 nan 0.000 0.605 29 A N 1.056 123.790 122.820 -0.143 0.000 1.908 29 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 29 A C 2.533 179.942 177.584 -0.292 0.000 1.181 29 A CA 2.161 53.918 52.037 -0.466 0.000 0.627 29 A CB -0.765 17.476 19.000 -1.264 0.000 0.818 29 A HN 0.535 nan 8.150 nan 0.000 0.445 30 R N 0.137 120.617 120.500 -0.032 0.000 2.075 30 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 30 R C 2.530 178.858 176.300 0.047 0.000 1.126 30 R CA 2.308 58.486 56.100 0.130 0.000 0.963 30 R CB -1.857 28.556 30.300 0.188 0.000 0.858 30 R HN 1.012 nan 8.270 nan 0.000 0.435 31 S N 0.459 116.175 115.700 0.026 0.000 2.406 31 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 31 S C 1.890 176.471 174.600 -0.031 0.000 1.020 31 S CA 1.236 59.424 58.200 -0.020 0.000 0.965 31 S CB -0.030 63.122 63.200 -0.079 0.000 0.798 31 S HN 0.745 nan 8.310 nan 0.000 0.488 32 E N 1.579 121.771 120.200 -0.013 0.000 2.051 32 E HA -0.065 4.284 4.350 -0.002 0.000 0.192 32 E C 2.333 178.891 176.600 -0.069 0.000 0.991 32 E CA 1.004 57.385 56.400 -0.032 0.000 0.799 32 E CB -0.687 28.997 29.700 -0.027 0.000 0.748 32 E HN 0.707 nan 8.360 nan 0.000 0.449 33 G N 1.037 109.811 108.800 -0.043 0.000 2.418 33 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 33 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 33 G C 1.674 176.531 174.900 -0.073 0.000 1.158 33 G CA 0.878 45.956 45.100 -0.035 0.000 0.771 33 G HN 0.348 nan 8.290 nan 0.000 0.545 34 A N 0.510 123.296 122.820 -0.057 0.000 1.898 34 A HA 0.014 4.333 4.320 -0.002 0.000 0.216 34 A C 2.632 180.145 177.584 -0.118 0.000 1.181 34 A CA 2.251 54.246 52.037 -0.071 0.000 0.620 34 A CB -0.778 18.192 19.000 -0.049 0.000 0.819 34 A HN 0.428 nan 8.150 nan 0.000 0.442 35 S N -0.395 115.224 115.700 -0.135 0.000 2.368 35 S HA -0.028 4.441 4.470 -0.002 0.000 0.225 35 S C 2.179 176.590 174.600 -0.315 0.000 1.030 35 S CA 1.559 59.656 58.200 -0.172 0.000 0.999 35 S CB -0.472 62.650 63.200 -0.130 0.000 0.844 35 S HN 0.793 nan 8.310 nan 0.000 0.459 36 A N 1.393 123.942 122.820 -0.451 0.000 1.877 36 A HA 0.002 4.321 4.320 -0.002 0.000 0.216 36 A C 2.159 179.384 177.584 -0.598 0.000 1.186 36 A CA 1.679 53.144 52.037 -0.954 0.000 0.620 36 A CB -0.985 17.514 19.000 -0.835 0.000 0.822 36 A HN 0.567 nan 8.150 nan 0.000 0.443 37 L N -0.183 120.862 121.223 -0.296 0.000 2.083 37 L HA -0.036 4.303 4.340 -0.002 0.000 0.209 37 L C 2.588 179.372 176.870 -0.144 0.000 1.083 37 L CA 2.099 56.842 54.840 -0.162 0.000 0.752 37 L CB -0.714 41.289 42.059 -0.093 0.000 0.899 37 L HN 0.338 nan 8.230 nan 0.000 0.433 38 A N -1.926 120.802 122.820 -0.153 0.000 2.070 38 A HA -0.128 4.191 4.320 -0.002 0.000 0.220 38 A C 2.366 179.891 177.584 -0.099 0.000 1.159 38 A CA 1.687 53.656 52.037 -0.113 0.000 0.656 38 A CB -0.629 18.309 19.000 -0.102 0.000 0.800 38 A HN 0.509 nan 8.150 nan 0.000 0.453 39 S N -1.012 114.610 115.700 -0.129 0.000 2.446 39 S HA -0.026 4.443 4.470 -0.002 0.000 0.225 39 S C 1.755 176.367 174.600 0.020 0.000 1.016 39 S CA 1.303 59.479 58.200 -0.040 0.000 0.943 39 S CB -0.006 63.191 63.200 -0.004 0.000 0.786 39 S HN 0.761 nan 8.310 nan 0.000 0.508 40 V N -0.795 119.119 119.914 0.000 0.000 3.379 40 V HA 0.272 4.391 4.120 -0.002 0.000 0.249 40 V C 1.693 177.757 176.094 -0.051 0.000 1.184 40 V CA 0.691 63.008 62.300 0.030 0.000 1.106 40 V CB -0.932 30.950 31.823 0.098 0.000 0.826 40 V HN 0.218 nan 8.190 nan 0.000 0.465 41 N N 2.150 120.800 118.700 -0.084 0.000 2.094 41 N HA -0.073 4.666 4.740 -0.002 0.000 0.191 41 N C -0.568 174.842 175.510 -0.167 0.000 1.023 41 N CA 2.483 55.449 53.050 -0.141 0.000 0.857 41 N CB -1.096 37.320 38.487 -0.119 0.000 1.013 41 N HN 0.411 nan 8.380 nan 0.000 0.426 42 P HA -0.051 nan 4.420 nan 0.000 0.222 42 P C 0.958 178.195 177.300 -0.106 0.000 1.147 42 P CA 0.821 63.859 63.100 -0.103 0.000 0.790 42 P CB -0.001 31.660 31.700 -0.064 0.000 0.780 43 L N -0.821 120.344 121.223 -0.097 0.000 2.362 43 L HA -0.105 4.234 4.340 -0.002 0.000 0.219 43 L C 2.180 178.978 176.870 -0.120 0.000 1.134 43 L CA 1.173 55.975 54.840 -0.064 0.000 0.807 43 L CB -0.729 41.326 42.059 -0.006 0.000 0.927 43 L HN 0.003 nan 8.230 nan 0.000 0.447 44 K N -0.289 119.919 120.400 -0.320 0.000 2.063 44 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 44 K C 2.101 178.583 176.600 -0.197 0.000 1.048 44 K CA 1.806 57.754 56.287 -0.564 0.000 0.928 44 K CB -0.339 31.512 32.500 -1.081 0.000 0.713 44 K HN 0.249 nan 8.250 nan 0.000 0.442 45 T N 0.774 115.236 114.554 -0.154 0.000 2.708 45 T HA -0.129 4.220 4.350 -0.002 0.000 0.266 45 T C 1.942 176.635 174.700 -0.012 0.000 1.037 45 T CA 1.840 63.901 62.100 -0.065 0.000 1.146 45 T CB -0.404 68.423 68.868 -0.069 0.000 0.865 45 T HN 0.285 nan 8.240 nan 0.000 0.435 46 T N 1.965 116.512 114.554 -0.012 0.000 2.684 46 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 46 T C 2.165 176.899 174.700 0.057 0.000 1.036 46 T CA 1.136 63.245 62.100 0.015 0.000 1.148 46 T CB -0.633 68.244 68.868 0.015 0.000 0.863 46 T HN 0.150 nan 8.240 nan 0.000 0.436 47 V N 1.602 121.578 119.914 0.103 0.000 2.295 47 V HA -0.136 3.983 4.120 -0.002 0.000 0.246 47 V C 2.714 178.908 176.094 0.166 0.000 1.049 47 V CA 1.571 63.975 62.300 0.173 0.000 1.024 47 V CB -0.506 31.507 31.823 0.317 0.000 0.648 47 V HN 0.414 nan 8.190 nan 0.000 0.447 48 E N -0.209 120.097 120.200 0.177 0.000 2.110 48 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 48 E C 2.277 178.926 176.600 0.083 0.000 0.988 48 E CA 0.933 57.424 56.400 0.152 0.000 0.804 48 E CB -0.252 29.542 29.700 0.157 0.000 0.745 48 E HN 0.604 nan 8.360 nan 0.000 0.458 49 E N 0.605 120.834 120.200 0.049 0.000 2.106 49 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 49 E C 1.996 178.593 176.600 -0.004 0.000 0.984 49 E CA 0.960 57.364 56.400 0.007 0.000 0.806 49 E CB -0.162 29.527 29.700 -0.019 0.000 0.750 49 E HN 0.198 nan 8.360 nan 0.000 0.458 50 A N 1.371 124.206 122.820 0.026 0.000 1.873 50 A HA -0.108 4.211 4.320 -0.002 0.000 0.215 50 A C 2.373 180.016 177.584 0.099 0.000 1.186 50 A CA 0.949 53.015 52.037 0.048 0.000 0.616 50 A CB -0.711 18.350 19.000 0.102 0.000 0.823 50 A HN 0.162 nan 8.150 nan 0.000 0.442 51 L N 0.686 121.970 121.223 0.102 0.000 2.131 51 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 51 L C 2.914 179.836 176.870 0.086 0.000 1.092 51 L CA 1.518 56.419 54.840 0.102 0.000 0.759 51 L CB -0.603 41.508 42.059 0.087 0.000 0.903 51 L HN 0.630 nan 8.230 nan 0.000 0.435 52 S N 0.023 115.760 115.700 0.062 0.000 2.447 52 S HA -0.164 4.305 4.470 -0.002 0.000 0.233 52 S C 1.954 176.581 174.600 0.045 0.000 1.006 52 S CA 0.685 58.911 58.200 0.045 0.000 0.957 52 S CB -0.250 62.966 63.200 0.025 0.000 0.773 52 S HN 0.432 nan 8.310 nan 0.000 0.507 53 R N 0.534 121.061 120.500 0.046 0.000 2.297 53 R HA 0.292 4.632 4.340 -0.002 0.000 0.197 53 R C 1.546 177.998 176.300 0.253 0.000 0.943 53 R CA 0.435 56.572 56.100 0.063 0.000 1.038 53 R CB -0.210 29.992 30.300 -0.163 0.000 0.957 53 R HN 0.570 nan 8.270 nan 0.000 0.484 54 G N 0.150 109.088 108.800 0.229 0.000 2.136 54 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.242 54 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.242 54 G C -0.538 174.546 174.900 0.306 0.000 0.989 54 G CA -0.127 45.107 45.100 0.224 0.000 0.682 54 G HN 0.160 nan 8.290 nan 0.000 0.522 55 W N 0.714 122.023 121.300 0.015 0.000 2.436 55 W HA 0.757 5.418 4.660 0.000 0.000 0.347 55 W C 0.734 177.264 176.519 0.018 0.000 1.136 55 W CA -0.536 56.819 57.345 0.015 0.000 1.286 55 W CB 1.149 30.619 29.460 0.016 0.000 1.253 55 W HN 0.107 nan 8.180 nan 0.000 0.617 56 S N 0.293 116.110 115.700 0.195 0.000 2.672 56 S HA 0.616 5.085 4.470 -0.002 0.000 0.276 56 S C -0.660 174.033 174.600 0.155 0.000 1.207 56 S CA -0.748 57.526 58.200 0.124 0.000 1.002 56 S CB 1.183 64.412 63.200 0.049 0.000 0.998 56 S HN 0.158 nan 8.310 nan 0.000 0.542 57 V N 2.548 122.531 119.914 0.115 0.000 2.483 57 V HA 0.525 4.644 4.120 -0.002 0.000 0.295 57 V C -0.088 176.056 176.094 0.082 0.000 1.035 57 V CA -0.709 61.656 62.300 0.110 0.000 0.896 57 V CB 1.448 33.336 31.823 0.107 0.000 0.986 57 V HN 0.910 nan 8.190 nan 0.000 0.447 58 K N 1.891 122.338 120.400 0.078 0.000 2.395 58 K HA 0.762 5.081 4.320 -0.002 0.000 0.247 58 K C -0.189 176.443 176.600 0.054 0.000 0.973 58 K CA -0.545 55.777 56.287 0.058 0.000 0.828 58 K CB 2.033 34.562 32.500 0.050 0.000 1.272 58 K HN 0.623 nan 8.250 nan 0.000 0.439 59 S N 0.370 116.096 115.700 0.043 0.000 2.600 59 S HA 0.611 5.080 4.470 -0.002 0.000 0.265 59 S C 0.750 175.370 174.600 0.034 0.000 1.325 59 S CA 0.276 58.498 58.200 0.038 0.000 1.002 59 S CB 0.295 63.512 63.200 0.029 0.000 0.921 59 S HN 1.376 nan 8.310 nan 0.000 0.554 60 G N 0.621 109.440 108.800 0.031 0.000 2.660 60 G HA2 0.085 4.044 3.960 -0.002 0.000 0.215 60 G HA3 0.085 4.044 3.960 -0.002 0.000 0.215 60 G C -0.106 174.811 174.900 0.029 0.000 1.345 60 G CA -0.134 44.982 45.100 0.026 0.000 0.877 60 G HN 2.012 nan 8.290 nan 0.000 0.549 61 T N -2.017 112.552 114.554 0.025 0.000 2.948 61 T HA 1.026 5.375 4.350 -0.002 0.000 0.285 61 T C 0.812 175.528 174.700 0.027 0.000 1.019 61 T CA 0.659 62.774 62.100 0.025 0.000 1.013 61 T CB 1.833 70.713 68.868 0.020 0.000 1.117 61 T HN 2.852 nan 8.240 nan 0.000 0.533 62 G N 0.516 109.333 108.800 0.028 0.000 2.320 62 G HA2 0.401 4.360 3.960 -0.002 0.000 0.274 62 G HA3 0.401 4.360 3.960 -0.002 0.000 0.274 62 G C -0.468 174.454 174.900 0.036 0.000 1.324 62 G CA -0.240 44.878 45.100 0.031 0.000 0.957 62 G HN 1.463 nan 8.290 nan 0.000 0.481 63 T N -1.188 113.392 114.554 0.043 0.000 2.945 63 T HA 0.720 5.069 4.350 -0.002 0.000 0.286 63 T C 0.011 174.761 174.700 0.083 0.000 1.025 63 T CA -0.421 61.711 62.100 0.053 0.000 1.039 63 T CB 2.192 71.089 68.868 0.048 0.000 1.068 63 T HN 0.639 nan 8.240 nan 0.000 0.497 64 E N 1.037 121.300 120.200 0.105 0.000 2.413 64 E HA 0.082 4.431 4.350 -0.002 0.000 0.263 64 E C -0.664 176.063 176.600 0.212 0.000 1.015 64 E CA -0.107 56.413 56.400 0.199 0.000 0.916 64 E CB 0.421 30.245 29.700 0.207 0.000 0.947 64 E HN 0.581 nan 8.360 nan 0.000 0.440 65 D N 1.598 122.137 120.400 0.232 0.000 2.454 65 D HA 0.222 4.861 4.640 -0.002 0.000 0.225 65 D C 0.104 176.426 176.300 0.037 0.000 1.081 65 D CA -0.426 53.639 54.000 0.108 0.000 0.864 65 D CB 1.189 42.012 40.800 0.039 0.000 1.040 65 D HN 0.425 nan 8.370 nan 0.000 0.517 66 A N 2.970 125.840 122.820 0.082 0.000 2.168 66 A HA -0.042 4.277 4.320 -0.002 0.000 0.215 66 A C 1.878 179.371 177.584 -0.153 0.000 1.152 66 A CA 1.024 53.066 52.037 0.009 0.000 0.716 66 A CB -0.066 19.033 19.000 0.165 0.000 0.794 66 A HN 0.562 nan 8.150 nan 0.000 0.465 67 T N -0.078 114.410 114.554 -0.111 0.000 2.770 67 T HA -0.039 4.310 4.350 -0.002 0.000 0.258 67 T C 1.801 176.394 174.700 -0.178 0.000 1.039 67 T CA 1.466 63.498 62.100 -0.114 0.000 1.143 67 T CB -0.100 68.730 68.868 -0.063 0.000 0.866 67 T HN 0.506 nan 8.240 nan 0.000 0.428 68 K N 0.702 120.991 120.400 -0.184 0.000 2.400 68 K HA 0.151 4.470 4.320 -0.002 0.000 0.194 68 K C -0.034 176.360 176.600 -0.343 0.000 1.033 68 K CA 0.154 56.323 56.287 -0.197 0.000 1.021 68 K CB 0.234 32.664 32.500 -0.117 0.000 0.808 68 K HN 0.205 nan 8.250 nan 0.000 0.505 69 K N 1.789 121.835 120.400 -0.590 0.000 3.372 69 K HA -0.169 4.150 4.320 -0.002 0.000 0.272 69 K C -1.263 175.029 176.600 -0.514 0.000 1.037 69 K CA 0.684 56.218 56.287 -1.254 0.000 0.777 69 K CB -1.440 30.190 32.500 -1.450 0.000 1.347 69 K HN 0.358 nan 8.250 nan 0.000 0.460 70 E N 0.312 120.452 120.200 -0.100 0.000 2.222 70 E HA 0.435 4.784 4.350 -0.002 0.000 0.267 70 E C -0.595 176.197 176.600 0.320 0.000 0.884 70 E CA -1.007 55.479 56.400 0.143 0.000 0.764 70 E CB 2.470 32.200 29.700 0.049 0.000 1.169 70 E HN -0.006 nan 8.360 nan 0.000 0.413 71 V N 4.192 124.286 119.914 0.300 0.000 2.417 71 V HA 0.353 4.472 4.120 -0.002 0.000 0.291 71 V C -2.188 173.983 176.094 0.128 0.000 1.024 71 V CA -2.045 60.384 62.300 0.215 0.000 0.861 71 V CB 1.388 33.305 31.823 0.157 0.000 0.985 71 V HN 0.573 nan 8.190 nan 0.000 0.436 72 P HA 0.285 nan 4.420 nan 0.000 0.277 72 P C 0.917 178.252 177.300 0.058 0.000 1.240 72 P CA -0.333 62.809 63.100 0.069 0.000 0.798 72 P CB 1.275 33.008 31.700 0.056 0.000 0.979 73 L N 0.952 122.208 121.223 0.054 0.000 2.131 73 L HA -0.082 4.257 4.340 -0.002 0.000 0.210 73 L C 1.879 178.771 176.870 0.036 0.000 1.092 73 L CA 1.839 56.709 54.840 0.049 0.000 0.759 73 L CB -1.043 41.047 42.059 0.052 0.000 0.903 73 L HN 0.775 nan 8.230 nan 0.000 0.435 74 G N -0.449 108.371 108.800 0.033 0.000 2.175 74 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.244 74 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.244 74 G C -0.040 174.874 174.900 0.023 0.000 0.982 74 G CA 0.101 45.216 45.100 0.025 0.000 0.641 74 G HN 0.195 nan 8.290 nan 0.000 0.527 75 V N 0.548 120.479 119.914 0.028 0.000 2.604 75 V HA 0.866 4.985 4.120 -0.002 0.000 0.305 75 V C 0.543 176.655 176.094 0.029 0.000 1.043 75 V CA 0.103 62.422 62.300 0.030 0.000 0.888 75 V CB 1.591 33.438 31.823 0.039 0.000 0.995 75 V HN 1.530 nan 8.190 nan 0.000 0.429 76 A N 4.718 127.554 122.820 0.026 0.000 2.386 76 A HA 0.668 4.987 4.320 -0.002 0.000 0.248 76 A C 1.485 179.079 177.584 0.016 0.000 1.082 76 A CA 0.386 52.434 52.037 0.019 0.000 0.789 76 A CB 0.769 19.778 19.000 0.016 0.000 1.025 76 A HN 1.866 nan 8.150 nan 0.000 0.490 77 A N 0.821 123.642 122.820 0.001 0.000 1.972 77 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 77 A C 1.186 178.748 177.584 -0.038 0.000 1.169 77 A CA 1.878 53.902 52.037 -0.022 0.000 0.635 77 A CB -0.369 18.611 19.000 -0.032 0.000 0.810 77 A HN 0.867 nan 8.150 nan 0.000 0.446 78 D N -1.124 119.268 120.400 -0.015 0.000 2.525 78 D HA 0.444 5.083 4.640 -0.002 0.000 0.229 78 D C 1.140 177.457 176.300 0.028 0.000 1.202 78 D CA 0.513 54.508 54.000 -0.008 0.000 0.828 78 D CB -0.231 40.564 40.800 -0.009 0.000 1.008 78 D HN 0.231 nan 8.370 nan 0.000 0.493 79 A N 0.710 123.558 122.820 0.047 0.000 1.940 79 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 79 A C 1.302 178.937 177.584 0.084 0.000 1.176 79 A CA 0.955 53.029 52.037 0.061 0.000 0.631 79 A CB -0.445 18.595 19.000 0.066 0.000 0.814 79 A HN 0.309 nan 8.150 nan 0.000 0.446 80 N N -0.137 118.650 118.700 0.145 0.000 2.444 80 N HA 0.179 4.918 4.740 -0.002 0.000 0.262 80 N C 0.048 175.668 175.510 0.184 0.000 0.974 80 N CA -0.443 52.717 53.050 0.184 0.000 0.933 80 N CB 1.047 39.715 38.487 0.303 0.000 1.137 80 N HN -0.040 nan 8.380 nan 0.000 0.498 81 K N 3.256 123.726 120.400 0.116 0.000 2.574 81 K HA 0.047 4.366 4.320 -0.002 0.000 0.193 81 K C 1.312 177.980 176.600 0.113 0.000 1.035 81 K CA 0.288 56.628 56.287 0.089 0.000 0.982 81 K CB -0.016 32.518 32.500 0.057 0.000 0.795 81 K HN 0.621 nan 8.250 nan 0.000 0.491 82 L N -0.630 120.708 121.223 0.191 0.000 2.465 82 L HA -0.038 4.301 4.340 -0.002 0.000 0.224 82 L C 1.235 178.263 176.870 0.264 0.000 1.145 82 L CA 0.455 55.431 54.840 0.227 0.000 0.834 82 L CB -0.056 42.146 42.059 0.238 0.000 0.944 82 L HN 0.274 nan 8.230 nan 0.000 0.451 83 G N -1.154 107.741 108.800 0.158 0.000 2.356 83 G HA2 0.287 4.246 3.960 -0.002 0.000 0.281 83 G HA3 0.287 4.246 3.960 -0.002 0.000 0.281 83 G C -1.200 173.417 174.900 -0.472 0.000 1.246 83 G CA 0.086 45.064 45.100 -0.203 0.000 0.889 83 G HN -0.073 nan 8.290 nan 0.000 0.486 84 T N -1.435 112.696 114.554 -0.705 0.000 2.876 84 T HA 0.743 5.092 4.350 -0.002 0.000 0.289 84 T C -0.522 173.834 174.700 -0.572 0.000 1.014 84 T CA -0.575 61.230 62.100 -0.492 0.000 0.986 84 T CB 1.717 70.439 68.868 -0.244 0.000 1.021 84 T HN 0.599 nan 8.240 nan 0.000 0.458 85 I N 2.204 122.590 120.570 -0.307 0.000 2.385 85 I HA 0.681 4.850 4.170 -0.002 0.000 0.294 85 I C 0.363 176.442 176.117 -0.064 0.000 0.988 85 I CA -0.745 60.477 61.300 -0.130 0.000 1.265 85 I CB 1.452 39.457 38.000 0.008 0.000 1.388 85 I HN 1.007 nan 8.210 nan 0.000 0.480 86 A N 6.194 129.001 122.820 -0.021 0.000 2.498 86 A HA 0.849 5.168 4.320 -0.002 0.000 0.298 86 A C -1.653 175.953 177.584 0.036 0.000 1.075 86 A CA -0.508 51.530 52.037 0.001 0.000 0.714 86 A CB 1.834 20.826 19.000 -0.012 0.000 1.299 86 A HN 0.576 nan 8.150 nan 0.000 0.407 87 L N 0.491 121.736 121.223 0.037 0.000 2.365 87 L HA 0.836 5.175 4.340 -0.002 0.000 0.273 87 L C -0.672 176.221 176.870 0.038 0.000 1.000 87 L CA -0.123 54.749 54.840 0.053 0.000 0.819 87 L CB 2.021 44.115 42.059 0.059 0.000 1.284 87 L HN 0.494 nan 8.230 nan 0.000 0.418 88 K N 4.785 125.208 120.400 0.038 0.000 2.513 88 K HA 0.657 4.976 4.320 -0.002 0.000 0.251 88 K C -2.774 173.836 176.600 0.017 0.000 0.939 88 K CA -1.239 55.062 56.287 0.023 0.000 0.793 88 K CB 2.156 34.666 32.500 0.018 0.000 1.241 88 K HN 0.647 nan 8.250 nan 0.000 0.431 89 P HA 0.307 nan 4.420 nan 0.000 0.274 89 P C -1.012 176.299 177.300 0.018 0.000 1.256 89 P CA -0.120 62.986 63.100 0.010 0.000 0.795 89 P CB 0.579 32.281 31.700 0.003 0.000 1.038 90 D N 0.415 120.824 120.400 0.016 0.000 2.476 90 D HA 0.333 4.972 4.640 -0.002 0.000 0.251 90 D C -2.186 174.122 176.300 0.014 0.000 1.291 90 D CA -1.795 52.218 54.000 0.020 0.000 0.939 90 D CB 0.471 41.283 40.800 0.020 0.000 1.221 90 D HN 0.184 nan 8.370 nan 0.000 0.567 91 P HA 0.620 nan 4.420 nan 0.000 0.276 91 P C -1.231 176.083 177.300 0.023 0.000 1.261 91 P CA -0.751 62.364 63.100 0.024 0.000 0.800 91 P CB 1.180 32.892 31.700 0.021 0.000 1.066 92 A N 0.921 123.761 122.820 0.034 0.000 2.343 92 A HA 0.469 4.788 4.320 -0.002 0.000 0.316 92 A C 0.155 177.761 177.584 0.036 0.000 1.104 92 A CA -0.502 51.552 52.037 0.029 0.000 0.768 92 A CB 0.822 19.842 19.000 0.033 0.000 1.213 92 A HN 0.613 nan 8.150 nan 0.000 0.456 93 D N 1.079 121.492 120.400 0.022 0.000 2.398 93 D HA 0.313 4.952 4.640 -0.002 0.000 0.210 93 D C 1.055 177.370 176.300 0.025 0.000 1.094 93 D CA 0.753 54.770 54.000 0.028 0.000 0.839 93 D CB 0.228 41.035 40.800 0.013 0.000 0.963 93 D HN 1.398 nan 8.370 nan 0.000 0.506 94 G N 0.407 109.213 108.800 0.010 0.000 2.195 94 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.246 94 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.246 94 G C 1.143 176.032 174.900 -0.019 0.000 0.984 94 G CA 0.749 45.846 45.100 -0.005 0.000 0.633 94 G HN 0.664 nan 8.290 nan 0.000 0.525 95 T N -2.216 112.330 114.554 -0.014 0.000 3.107 95 T HA 0.723 5.072 4.350 -0.002 0.000 0.249 95 T C 0.777 175.462 174.700 -0.026 0.000 1.096 95 T CA 1.333 63.422 62.100 -0.018 0.000 1.012 95 T CB 0.549 69.411 68.868 -0.011 0.000 0.977 95 T HN 1.827 nan 8.240 nan 0.000 0.527 96 A N 0.598 123.397 122.820 -0.034 0.000 2.566 96 A HA 0.632 4.951 4.320 -0.002 0.000 0.292 96 A C -1.327 176.220 177.584 -0.061 0.000 1.112 96 A CA -0.958 51.055 52.037 -0.040 0.000 0.707 96 A CB 0.980 19.963 19.000 -0.028 0.000 1.302 96 A HN 0.223 nan 8.150 nan 0.000 0.409 97 D N 0.529 120.888 120.400 -0.067 0.000 2.472 97 D HA 0.350 4.989 4.640 -0.002 0.000 0.237 97 D C -0.324 175.922 176.300 -0.090 0.000 1.141 97 D CA 1.076 55.018 54.000 -0.097 0.000 0.875 97 D CB 0.507 41.260 40.800 -0.079 0.000 1.192 97 D HN 0.383 nan 8.370 nan 0.000 0.450 98 I N 1.013 121.500 120.570 -0.138 0.000 2.474 98 I HA 0.246 4.415 4.170 -0.002 0.000 0.294 98 I C 0.250 176.328 176.117 -0.065 0.000 1.005 98 I CA -0.591 60.653 61.300 -0.092 0.000 1.113 98 I CB 1.960 39.894 38.000 -0.111 0.000 1.289 98 I HN 0.272 nan 8.210 nan 0.000 0.436 99 T N 4.563 119.126 114.554 0.015 0.000 2.861 99 T HA 0.706 5.055 4.350 -0.002 0.000 0.287 99 T C -0.800 173.968 174.700 0.113 0.000 1.003 99 T CA -0.756 61.383 62.100 0.066 0.000 0.977 99 T CB 1.411 70.307 68.868 0.047 0.000 0.996 99 T HN 0.331 nan 8.240 nan 0.000 0.448 100 L N 3.599 124.927 121.223 0.175 0.000 2.325 100 L HA 0.654 4.993 4.340 -0.002 0.000 0.281 100 L C 0.370 177.327 176.870 0.145 0.000 1.004 100 L CA -0.748 54.191 54.840 0.165 0.000 0.823 100 L CB 2.064 44.250 42.059 0.211 0.000 1.236 100 L HN 1.024 nan 8.230 nan 0.000 0.415 101 T N -0.553 114.068 114.554 0.112 0.000 2.887 101 T HA 0.572 4.921 4.350 -0.002 0.000 0.288 101 T C -0.873 173.903 174.700 0.126 0.000 1.021 101 T CA -0.584 61.583 62.100 0.112 0.000 1.000 101 T CB 2.016 70.923 68.868 0.065 0.000 1.034 101 T HN 0.251 nan 8.240 nan 0.000 0.467 102 F N 1.919 121.890 119.950 0.035 0.000 2.403 102 F HA 0.495 5.022 4.527 -0.001 0.000 0.355 102 F C -0.221 175.594 175.800 0.025 0.000 1.119 102 F CA -0.397 57.619 58.000 0.026 0.000 1.007 102 F CB 1.465 40.478 39.000 0.022 0.000 1.194 102 F HN 0.677 nan 8.300 nan 0.000 0.443 103 T N 7.394 121.814 114.554 -0.225 0.000 2.743 103 T HA 0.277 4.626 4.350 -0.002 0.000 0.292 103 T C 0.532 175.178 174.700 -0.090 0.000 0.972 103 T CA -0.485 61.566 62.100 -0.082 0.000 0.967 103 T CB 0.826 69.631 68.868 -0.106 0.000 0.926 103 T HN 0.535 nan 8.240 nan 0.000 0.459 104 M N 3.219 122.884 119.600 0.108 0.000 3.690 104 M HA 0.196 4.676 4.480 -0.002 0.000 0.209 104 M C 1.757 178.098 176.300 0.068 0.000 1.403 104 M CA -0.348 55.053 55.300 0.168 0.000 1.621 104 M CB -0.170 32.553 32.600 0.205 0.000 1.056 104 M HN 0.829 nan 8.290 nan 0.000 0.593 105 G N 0.198 109.003 108.800 0.007 0.000 2.534 105 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.217 105 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.217 105 G C 1.244 176.152 174.900 0.013 0.000 1.128 105 G CA 0.570 45.670 45.100 -0.001 0.000 0.784 105 G HN 0.702 nan 8.290 nan 0.000 0.542 106 G N -0.284 108.537 108.800 0.035 0.000 3.233 106 G HA2 0.507 4.466 3.960 -0.002 0.000 0.234 106 G HA3 0.507 4.466 3.960 -0.002 0.000 0.234 106 G C 0.665 175.593 174.900 0.047 0.000 1.137 106 G CA 0.677 45.801 45.100 0.040 0.000 0.763 106 G HN 0.616 nan 8.290 nan 0.000 0.549 107 A N -0.003 122.847 122.820 0.051 0.000 2.259 107 A HA 0.744 5.063 4.320 -0.002 0.000 0.278 107 A C 1.124 178.709 177.584 0.001 0.000 1.107 107 A CA 0.222 52.280 52.037 0.034 0.000 0.828 107 A CB 0.080 19.103 19.000 0.038 0.000 1.111 107 A HN 0.479 nan 8.150 nan 0.000 0.498 108 G N -1.107 107.678 108.800 -0.026 0.000 2.653 108 G HA2 0.399 4.358 3.960 -0.002 0.000 0.265 108 G HA3 0.399 4.358 3.960 -0.002 0.000 0.265 108 G C -1.706 173.164 174.900 -0.049 0.000 1.237 108 G CA -0.525 44.544 45.100 -0.052 0.000 0.946 108 G HN 0.421 nan 8.290 nan 0.000 0.522 109 P HA -0.074 nan 4.420 nan 0.000 0.216 109 P C 2.093 179.376 177.300 -0.028 0.000 1.150 109 P CA 1.270 64.350 63.100 -0.033 0.000 0.843 109 P CB 0.131 31.812 31.700 -0.032 0.000 0.787 110 K N -1.237 119.127 120.400 -0.059 0.000 2.148 110 K HA 0.004 4.323 4.320 -0.002 0.000 0.204 110 K C 1.634 178.217 176.600 -0.029 0.000 1.050 110 K CA 1.167 57.427 56.287 -0.046 0.000 0.942 110 K CB -1.063 31.349 32.500 -0.146 0.000 0.724 110 K HN 0.271 nan 8.250 nan 0.000 0.446 111 N N -0.069 118.595 118.700 -0.060 0.000 2.220 111 N HA 0.064 4.803 4.740 -0.002 0.000 0.195 111 N C 0.196 175.717 175.510 0.019 0.000 1.123 111 N CA 0.024 53.065 53.050 -0.015 0.000 0.874 111 N CB 0.374 38.836 38.487 -0.041 0.000 0.995 111 N HN 0.332 nan 8.380 nan 0.000 0.498 112 K N 0.525 120.931 120.400 0.009 0.000 2.451 112 K HA 0.154 4.473 4.320 -0.002 0.000 0.280 112 K C 0.988 177.604 176.600 0.027 0.000 1.020 112 K CA 1.069 57.367 56.287 0.019 0.000 1.008 112 K CB 0.119 32.623 32.500 0.008 0.000 0.917 112 K HN 0.226 nan 8.250 nan 0.000 0.478 113 G N 2.722 111.540 108.800 0.031 0.000 2.179 113 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.260 113 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.260 113 G C -0.258 174.667 174.900 0.041 0.000 0.977 113 G CA 0.089 45.206 45.100 0.029 0.000 0.641 113 G HN 0.524 nan 8.290 nan 0.000 0.533 114 K N 0.159 120.593 120.400 0.057 0.000 2.098 114 K HA 0.750 5.069 4.320 -0.002 0.000 0.257 114 K C 0.372 177.026 176.600 0.091 0.000 0.999 114 K CA -0.460 55.869 56.287 0.071 0.000 0.924 114 K CB 1.356 33.904 32.500 0.080 0.000 1.028 114 K HN 0.347 nan 8.250 nan 0.000 0.466 115 I N 2.538 123.162 120.570 0.090 0.000 2.499 115 I HA 0.350 4.519 4.170 -0.002 0.000 0.288 115 I C -0.254 175.930 176.117 0.112 0.000 1.048 115 I CA -0.704 60.658 61.300 0.104 0.000 1.062 115 I CB 1.657 39.700 38.000 0.070 0.000 1.238 115 I HN 0.289 nan 8.210 nan 0.000 0.426 116 I N 5.031 125.690 120.570 0.149 0.000 2.336 116 I HA 0.327 4.496 4.170 -0.002 0.000 0.292 116 I C -0.257 175.939 176.117 0.132 0.000 0.991 116 I CA -0.090 61.286 61.300 0.128 0.000 1.227 116 I CB 1.649 39.720 38.000 0.119 0.000 1.366 116 I HN 0.509 nan 8.210 nan 0.000 0.466 117 T N 7.378 121.997 114.554 0.109 0.000 2.809 117 T HA 0.524 4.873 4.350 -0.002 0.000 0.284 117 T C -0.276 174.503 174.700 0.132 0.000 0.992 117 T CA -0.503 61.664 62.100 0.113 0.000 0.957 117 T CB 1.036 69.956 68.868 0.087 0.000 0.942 117 T HN 0.268 nan 8.240 nan 0.000 0.439 118 L N 3.484 124.812 121.223 0.175 0.000 2.287 118 L HA 0.543 4.882 4.340 -0.002 0.000 0.287 118 L C 0.147 177.192 176.870 0.291 0.000 1.022 118 L CA -0.696 54.304 54.840 0.267 0.000 0.814 118 L CB 1.367 43.613 42.059 0.311 0.000 1.217 118 L HN 0.572 nan 8.230 nan 0.000 0.420 119 T N 2.945 117.634 114.554 0.225 0.000 2.807 119 T HA 0.379 4.728 4.350 -0.002 0.000 0.279 119 T C -0.314 174.274 174.700 -0.187 0.000 0.993 119 T CA -0.582 61.535 62.100 0.030 0.000 0.970 119 T CB 1.970 70.842 68.868 0.007 0.000 0.950 119 T HN 0.452 nan 8.240 nan 0.000 0.441 120 R N 2.799 122.956 120.500 -0.571 0.000 2.288 120 R HA 0.389 4.729 4.340 -0.002 0.000 0.326 120 R C -0.303 175.711 176.300 -0.477 0.000 0.959 120 R CA -0.535 54.980 56.100 -0.975 0.000 0.834 120 R CB 0.441 29.736 30.300 -1.674 0.000 1.157 120 R HN 0.767 nan 8.270 nan 0.000 0.470 121 T N 1.820 116.179 114.554 -0.325 0.000 2.794 121 T HA 0.231 4.580 4.350 -0.002 0.000 0.296 121 T C 1.378 175.973 174.700 -0.174 0.000 0.949 121 T CA -0.379 61.608 62.100 -0.188 0.000 1.101 121 T CB 1.786 70.585 68.868 -0.116 0.000 0.905 121 T HN 0.623 nan 8.240 nan 0.000 0.516 122 A N 2.882 125.623 122.820 -0.131 0.000 2.015 122 A HA 0.247 4.566 4.320 -0.002 0.000 0.219 122 A C 2.502 180.043 177.584 -0.071 0.000 1.163 122 A CA 1.145 53.121 52.037 -0.101 0.000 0.646 122 A CB -1.071 17.884 19.000 -0.075 0.000 0.806 122 A HN 1.085 nan 8.150 nan 0.000 0.448 123 A N 0.588 123.372 122.820 -0.061 0.000 1.969 123 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 123 A C 1.470 179.032 177.584 -0.037 0.000 1.169 123 A CA 1.932 53.944 52.037 -0.041 0.000 0.635 123 A CB -0.284 18.696 19.000 -0.034 0.000 0.810 123 A HN 0.637 nan 8.150 nan 0.000 0.445 124 D N -4.515 115.856 120.400 -0.048 0.000 2.520 124 D HA 0.290 4.929 4.640 -0.002 0.000 0.223 124 D C 1.017 177.293 176.300 -0.041 0.000 1.186 124 D CA 0.742 54.721 54.000 -0.034 0.000 0.821 124 D CB -0.685 40.100 40.800 -0.025 0.000 1.072 124 D HN 0.738 nan 8.370 nan 0.000 0.518 125 G N 0.771 109.523 108.800 -0.080 0.000 2.168 125 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.257 125 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.257 125 G C -0.050 174.785 174.900 -0.109 0.000 0.997 125 G CA 0.539 45.579 45.100 -0.100 0.000 0.708 125 G HN 0.408 nan 8.290 nan 0.000 0.520 126 L N -1.227 119.931 121.223 -0.109 0.000 2.357 126 L HA 0.684 5.023 4.340 -0.002 0.000 0.273 126 L C 0.424 177.227 176.870 -0.111 0.000 1.080 126 L CA -1.027 53.797 54.840 -0.027 0.000 0.803 126 L CB 0.781 42.846 42.059 0.009 0.000 1.174 126 L HN 0.161 nan 8.230 nan 0.000 0.443 127 W N 1.230 122.537 121.300 0.011 0.000 2.570 127 W HA 0.528 5.186 4.660 -0.002 0.000 0.337 127 W C -0.183 176.343 176.519 0.012 0.000 1.067 127 W CA -0.399 56.953 57.345 0.012 0.000 1.229 127 W CB 1.837 31.304 29.460 0.013 0.000 1.355 127 W HN 0.305 nan 8.180 nan 0.000 0.555 128 K N 0.652 121.213 120.400 0.269 0.000 2.482 128 K HA 0.818 5.137 4.320 -0.002 0.000 0.257 128 K C -1.486 175.218 176.600 0.173 0.000 0.969 128 K CA -0.988 55.400 56.287 0.169 0.000 0.842 128 K CB 1.253 33.809 32.500 0.093 0.000 1.359 128 K HN 0.741 nan 8.250 nan 0.000 0.441 129 c N 2.549 121.219 118.600 0.118 0.000 2.364 129 c HA 0.849 5.418 4.570 -0.002 0.000 0.324 129 c C -0.294 173.840 174.090 0.074 0.000 1.234 129 c CA 0.553 56.943 56.329 0.100 0.000 1.417 129 c CB -0.026 42.529 42.510 0.075 0.000 2.101 129 c HN 1.237 nan 8.230 nan 0.000 0.466 130 T N 2.350 116.948 114.554 0.074 0.000 2.907 130 T HA 0.792 5.141 4.350 -0.002 0.000 0.292 130 T C -0.574 174.165 174.700 0.064 0.000 1.043 130 T CA -0.520 61.617 62.100 0.060 0.000 1.003 130 T CB 1.734 70.634 68.868 0.053 0.000 1.084 130 T HN 0.917 nan 8.240 nan 0.000 0.483 131 S N 0.220 115.955 115.700 0.058 0.000 2.546 131 S HA 0.486 4.955 4.470 -0.002 0.000 0.274 131 S C -0.803 173.832 174.600 0.059 0.000 1.121 131 S CA -0.642 57.597 58.200 0.064 0.000 0.887 131 S CB 1.534 64.774 63.200 0.067 0.000 1.094 131 S HN 0.901 nan 8.310 nan 0.000 0.474 132 D N 2.218 122.656 120.400 0.063 0.000 2.388 132 D HA 0.152 4.791 4.640 -0.002 0.000 0.221 132 D C 0.375 176.717 176.300 0.069 0.000 1.133 132 D CA -0.105 53.929 54.000 0.057 0.000 0.831 132 D CB -0.094 40.736 40.800 0.050 0.000 0.962 132 D HN 0.519 nan 8.370 nan 0.000 0.502 133 Q N 0.459 120.311 119.800 0.086 0.000 2.535 133 Q HA 0.100 4.439 4.340 -0.002 0.000 0.228 133 Q C -0.115 175.952 176.000 0.113 0.000 1.062 133 Q CA -0.185 55.691 55.803 0.121 0.000 0.967 133 Q CB 0.621 29.453 28.738 0.157 0.000 1.273 133 Q HN 0.172 nan 8.270 nan 0.000 0.554 134 D N 1.340 121.837 120.400 0.162 0.000 2.455 134 D HA -0.022 4.617 4.640 -0.002 0.000 0.241 134 D C 1.201 177.500 176.300 -0.003 0.000 1.138 134 D CA 0.730 54.780 54.000 0.083 0.000 0.877 134 D CB 0.920 41.789 40.800 0.115 0.000 1.187 134 D HN 0.753 nan 8.370 nan 0.000 0.451 135 E N 2.916 123.086 120.200 -0.050 0.000 2.136 135 E HA -0.322 4.027 4.350 -0.002 0.000 0.202 135 E C 1.699 178.212 176.600 -0.145 0.000 1.019 135 E CA 2.250 58.608 56.400 -0.071 0.000 0.819 135 E CB -1.078 28.582 29.700 -0.066 0.000 0.739 135 E HN 0.793 nan 8.360 nan 0.000 0.458 136 Q N -1.712 117.893 119.800 -0.324 0.000 2.437 136 Q HA 0.027 4.366 4.340 -0.002 0.000 0.210 136 Q C 1.176 176.880 176.000 -0.493 0.000 0.972 136 Q CA 1.402 56.921 55.803 -0.473 0.000 0.903 136 Q CB -0.178 28.176 28.738 -0.640 0.000 0.967 136 Q HN 0.579 nan 8.270 nan 0.000 0.486 137 F N 0.517 120.475 119.950 0.013 0.000 2.682 137 F HA 0.415 4.941 4.527 -0.002 0.000 0.308 137 F C 0.483 176.288 175.800 0.009 0.000 1.093 137 F CA -1.177 56.831 58.000 0.013 0.000 1.244 137 F CB 0.437 39.448 39.000 0.018 0.000 1.052 137 F HN -0.079 nan 8.300 nan 0.000 0.573 138 I N 3.489 124.128 120.570 0.115 0.000 2.533 138 I HA 0.101 4.270 4.170 -0.002 0.000 0.284 138 I C -1.847 174.303 176.117 0.056 0.000 1.109 138 I CA -1.657 59.690 61.300 0.079 0.000 1.412 138 I CB 0.363 38.390 38.000 0.045 0.000 1.396 138 I HN -0.175 nan 8.210 nan 0.000 0.543 139 P HA 0.026 nan 4.420 nan 0.000 0.272 139 P C -0.571 176.738 177.300 0.015 0.000 1.223 139 P CA -0.560 62.555 63.100 0.025 0.000 0.784 139 P CB 0.445 32.149 31.700 0.006 0.000 0.923 140 K N 1.439 121.844 120.400 0.007 0.000 2.491 140 K HA 0.151 4.470 4.320 -0.002 0.000 0.279 140 K C 1.033 177.635 176.600 0.003 0.000 1.026 140 K CA 1.091 57.380 56.287 0.003 0.000 1.070 140 K CB -0.815 31.684 32.500 -0.002 0.000 0.887 140 K HN 0.783 nan 8.250 nan 0.000 0.481 141 G N 2.783 111.588 108.800 0.008 0.000 2.213 141 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.236 141 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.236 141 G C -0.029 174.884 174.900 0.022 0.000 0.991 141 G CA 0.004 45.111 45.100 0.012 0.000 0.629 141 G HN 0.671 nan 8.290 nan 0.000 0.517 142 c N 1.549 120.163 118.600 0.023 0.000 2.365 142 c HA 0.914 5.483 4.570 -0.002 0.000 0.349 142 c C 0.929 175.037 174.090 0.030 0.000 1.191 142 c CA 0.203 56.551 56.329 0.033 0.000 2.114 142 c CB 1.311 43.842 42.510 0.036 0.000 2.367 142 c HN 1.061 nan 8.230 nan 0.000 0.530 143 S N 1.541 117.261 115.700 0.034 0.000 2.709 143 S HA 0.713 5.182 4.470 -0.002 0.000 0.302 143 S C -0.606 174.013 174.600 0.031 0.000 1.127 143 S CA -0.792 57.425 58.200 0.028 0.000 0.905 143 S CB 1.093 64.309 63.200 0.026 0.000 1.151 143 S HN 0.806 nan 8.310 nan 0.000 0.510 144 R N 0.000 120.515 120.500 0.025 0.000 2.786 144 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 144 R CA 0.000 56.116 56.100 0.026 0.000 0.921 144 R CB 0.000 30.312 30.300 0.019 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535