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 3l69_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.059 0.000 1.274 1 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 1 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 2 L N 1.160 122.553 121.223 0.284 0.000 2.013 2 L HA -0.120 4.218 4.340 -0.004 0.000 0.212 2 L C 2.467 179.453 176.870 0.193 0.000 1.073 2 L CA 3.434 58.406 54.840 0.218 0.000 0.753 2 L CB -0.641 41.368 42.059 -0.084 0.000 0.890 2 L HN 0.996 nan 8.230 nan 0.000 0.432 3 W N -0.225 121.126 121.300 0.084 0.000 2.350 3 W HA -0.242 4.416 4.660 -0.004 0.000 0.289 3 W C 1.769 178.344 176.519 0.093 0.000 1.215 3 W CA 1.182 58.568 57.345 0.067 0.000 1.236 3 W CB -1.338 28.148 29.460 0.043 0.000 1.130 3 W HN 0.379 nan 8.180 nan 0.000 0.541 4 Q N -0.424 118.949 119.800 -0.710 0.000 2.297 4 Q HA -0.126 4.211 4.340 -0.004 0.000 0.204 4 Q C 2.144 178.039 176.000 -0.176 0.000 0.962 4 Q CA 1.348 56.743 55.803 -0.679 0.000 0.879 4 Q CB -0.572 27.526 28.738 -1.066 0.000 0.947 4 Q HN 0.194 nan 8.270 nan 0.000 0.462 5 F N 1.819 121.678 119.950 -0.150 0.000 2.128 5 F HA -0.049 4.476 4.527 -0.003 0.000 0.295 5 F C 2.013 177.782 175.800 -0.052 0.000 1.100 5 F CA 1.232 59.196 58.000 -0.062 0.000 1.260 5 F CB -0.176 38.886 39.000 0.103 0.000 1.009 5 F HN -0.154 nan 8.300 nan 0.000 0.476 6 R N -0.364 120.116 120.500 -0.033 0.000 2.103 6 R HA -0.208 4.129 4.340 -0.004 0.000 0.242 6 R C 2.571 178.844 176.300 -0.044 0.000 1.142 6 R CA 1.836 57.879 56.100 -0.095 0.000 0.960 6 R CB -0.921 29.405 30.300 0.044 0.000 0.858 6 R HN 0.379 nan 8.270 nan 0.000 0.439 7 S N 0.111 115.839 115.700 0.046 0.000 2.428 7 S HA -0.057 4.411 4.470 -0.004 0.000 0.230 7 S C 1.961 176.609 174.600 0.080 0.000 1.014 7 S CA 0.645 58.914 58.200 0.116 0.000 0.957 7 S CB 0.047 63.406 63.200 0.265 0.000 0.784 7 S HN 0.209 nan 8.310 nan 0.000 0.499 8 M N 0.465 120.039 119.600 -0.043 0.000 2.213 8 M HA -0.001 4.477 4.480 -0.004 0.000 0.263 8 M C 1.875 178.125 176.300 -0.082 0.000 1.062 8 M CA 1.317 56.573 55.300 -0.074 0.000 1.105 8 M CB -0.420 32.094 32.600 -0.144 0.000 1.385 8 M HN 0.409 nan 8.290 nan 0.000 0.417 9 I N -0.409 120.062 120.570 -0.166 0.000 2.202 9 I HA -0.272 3.896 4.170 -0.004 0.000 0.242 9 I C 2.527 178.621 176.117 -0.038 0.000 1.091 9 I CA 1.021 62.215 61.300 -0.176 0.000 1.368 9 I CB -0.422 37.416 38.000 -0.270 0.000 1.058 9 I HN 0.166 nan 8.210 nan 0.000 0.410 10 K N 0.239 120.637 120.400 -0.002 0.000 2.103 10 K HA -0.235 4.083 4.320 -0.004 0.000 0.207 10 K C 2.296 178.920 176.600 0.040 0.000 1.048 10 K CA 1.467 57.772 56.287 0.031 0.000 0.930 10 K CB -0.746 31.774 32.500 0.033 0.000 0.716 10 K HN 0.440 nan 8.250 nan 0.000 0.444 11 c N 0.675 119.307 118.600 0.053 0.000 2.393 11 c HA -0.134 4.433 4.570 -0.004 0.000 0.276 11 c C 2.729 176.842 174.090 0.038 0.000 1.215 11 c CA 1.644 58.013 56.329 0.065 0.000 1.743 11 c CB -0.855 41.722 42.510 0.113 0.000 2.044 11 c HN 0.525 nan 8.230 nan 0.000 0.464 12 A N -0.553 122.277 122.820 0.016 0.000 2.072 12 A HA 0.344 4.661 4.320 -0.004 0.000 0.216 12 A C 0.970 178.565 177.584 0.019 0.000 1.156 12 A CA 0.931 52.971 52.037 0.006 0.000 0.701 12 A CB -0.272 18.711 19.000 -0.028 0.000 0.816 12 A HN 0.685 nan 8.150 nan 0.000 0.458 13 I N -1.102 119.487 120.570 0.032 0.000 2.698 13 I HA 0.239 4.407 4.170 -0.004 0.000 0.276 13 I C -2.427 173.718 176.117 0.047 0.000 1.166 13 I CA -1.636 59.696 61.300 0.052 0.000 1.101 13 I CB 1.861 39.921 38.000 0.100 0.000 1.305 13 I HN -0.092 nan 8.210 nan 0.000 0.526 14 P HA -0.108 nan 4.420 nan 0.000 0.217 14 P C 1.425 178.738 177.300 0.021 0.000 1.150 14 P CA 1.008 64.124 63.100 0.027 0.000 0.832 14 P CB 0.273 31.986 31.700 0.022 0.000 0.787 15 G N -0.429 108.381 108.800 0.017 0.000 3.471 15 G HA2 0.231 4.188 3.960 -0.004 0.000 0.254 15 G HA3 0.231 4.188 3.960 -0.004 0.000 0.254 15 G C -0.127 174.774 174.900 0.003 0.000 1.199 15 G CA 0.073 45.177 45.100 0.006 0.000 1.683 15 G HN 0.335 nan 8.290 nan 0.000 0.625 16 S N -1.183 114.531 115.700 0.023 0.000 2.536 16 S HA 0.453 4.921 4.470 -0.004 0.000 0.287 16 S C -1.040 173.600 174.600 0.067 0.000 1.101 16 S CA -0.926 57.299 58.200 0.041 0.000 0.950 16 S CB 1.786 65.056 63.200 0.117 0.000 1.056 16 S HN 0.393 nan 8.310 nan 0.000 0.481 17 H N 3.618 122.663 119.070 -0.042 0.000 2.700 17 H HA 0.411 4.964 4.556 -0.005 0.000 0.269 17 H C -2.091 173.236 175.328 -0.002 0.000 1.222 17 H CA -2.324 53.710 56.048 -0.023 0.000 1.254 17 H CB 1.049 30.782 29.762 -0.048 0.000 1.413 17 H HN 0.442 nan 8.280 nan 0.000 0.507 18 P HA -0.259 nan 4.420 nan 0.000 0.216 18 P C 1.581 179.054 177.300 0.288 0.000 1.157 18 P CA 0.823 64.111 63.100 0.312 0.000 0.880 18 P CB 0.291 32.075 31.700 0.140 0.000 0.791 19 L N -1.712 119.698 121.223 0.311 0.000 2.017 19 L HA -0.113 4.225 4.340 -0.004 0.000 0.208 19 L C 2.442 179.370 176.870 0.098 0.000 1.073 19 L CA 1.918 56.887 54.840 0.214 0.000 0.745 19 L CB -1.052 41.141 42.059 0.223 0.000 0.894 19 L HN -0.127 nan 8.230 nan 0.000 0.432 20 M N -1.023 118.574 119.600 -0.005 0.000 2.159 20 M HA -0.201 4.277 4.480 -0.004 0.000 0.263 20 M C 1.425 177.623 176.300 -0.169 0.000 1.063 20 M CA 1.991 57.158 55.300 -0.221 0.000 1.110 20 M CB -0.229 32.041 32.600 -0.550 0.000 1.374 20 M HN 0.346 nan 8.290 nan 0.000 0.411 21 D N -0.819 119.425 120.400 -0.260 0.000 2.201 21 D HA -0.012 4.625 4.640 -0.004 0.000 0.209 21 D C 1.322 177.209 176.300 -0.688 0.000 0.961 21 D CA 1.296 54.920 54.000 -0.627 0.000 0.861 21 D CB 0.008 40.100 40.800 -1.179 0.000 0.997 21 D HN 0.357 nan 8.370 nan 0.000 0.486 22 F N 0.101 120.063 119.950 0.020 0.000 2.724 22 F HA 0.184 4.708 4.527 -0.004 0.000 0.306 22 F C 0.947 176.772 175.800 0.041 0.000 1.100 22 F CA -0.561 57.402 58.000 -0.062 0.000 1.255 22 F CB -0.053 38.813 39.000 -0.223 0.000 1.072 22 F HN -0.231 nan 8.300 nan 0.000 0.589 23 N N 1.497 120.310 118.700 0.188 0.000 2.514 23 N HA -0.005 4.733 4.740 -0.004 0.000 0.277 23 N C -0.443 175.150 175.510 0.138 0.000 1.126 23 N CA 0.196 53.343 53.050 0.162 0.000 0.978 23 N CB 0.270 38.829 38.487 0.121 0.000 1.106 23 N HN 0.057 nan 8.380 nan 0.000 0.461 24 N N 1.803 120.583 118.700 0.134 0.000 2.727 24 N HA -0.272 4.465 4.740 -0.004 0.000 0.251 24 N C -1.682 173.902 175.510 0.122 0.000 1.040 24 N CA 0.770 53.878 53.050 0.097 0.000 0.712 24 N CB -1.768 36.752 38.487 0.056 0.000 0.912 24 N HN 0.529 nan 8.380 nan 0.000 0.545 25 Y N 0.229 120.548 120.300 0.033 0.000 2.364 25 Y HA 0.551 5.098 4.550 -0.005 0.000 0.340 25 Y C 1.284 177.191 175.900 0.012 0.000 0.975 25 Y CA 0.760 58.864 58.100 0.006 0.000 1.089 25 Y CB 0.960 39.417 38.460 -0.004 0.000 1.192 25 Y HN 0.434 nan 8.280 nan 0.000 0.454 26 G N 2.816 111.404 108.800 -0.353 0.000 2.582 26 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.288 26 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.288 26 G C 0.682 175.542 174.900 -0.067 0.000 1.247 26 G CA 0.210 45.176 45.100 -0.224 0.000 0.972 26 G HN 0.887 nan 8.290 nan 0.000 0.557 27 c N -1.493 117.107 118.600 0.000 0.000 2.735 27 c HA 0.462 5.029 4.570 -0.004 0.000 0.271 27 c C 1.963 175.885 174.090 -0.280 0.000 1.281 27 c CA 1.207 57.478 56.329 -0.096 0.000 1.719 27 c CB -0.920 41.560 42.510 -0.051 0.000 2.024 27 c HN 0.501 nan 8.230 nan 0.000 0.566 28 Y N -1.132 119.216 120.300 0.080 0.000 2.467 28 Y HA 0.236 4.783 4.550 -0.005 0.000 0.259 28 Y C 1.381 177.374 175.900 0.155 0.000 1.084 28 Y CA -0.226 57.941 58.100 0.111 0.000 1.275 28 Y CB -0.036 38.491 38.460 0.112 0.000 1.208 28 Y HN 0.085 nan 8.280 nan 0.000 0.511 29 c N 2.461 121.235 118.600 0.291 0.000 2.416 29 c HA 0.682 5.249 4.570 -0.004 0.000 0.355 29 c C 1.000 175.222 174.090 0.221 0.000 1.211 29 c CA 0.115 56.614 56.329 0.283 0.000 1.699 29 c CB -1.400 41.280 42.510 0.283 0.000 2.310 29 c HN 0.694 nan 8.230 nan 0.000 0.539 30 G N 2.734 111.664 108.800 0.217 0.000 2.347 30 G HA2 0.252 4.209 3.960 -0.004 0.000 0.477 30 G HA3 0.252 4.209 3.960 -0.004 0.000 0.477 30 G C -1.214 173.771 174.900 0.142 0.000 1.349 30 G CA -1.094 44.096 45.100 0.151 0.000 1.000 30 G HN 0.618 nan 8.290 nan 0.000 0.605 31 L N 1.808 123.094 121.223 0.105 0.000 2.559 31 L HA 0.483 4.820 4.340 -0.004 0.000 0.274 31 L C 1.677 178.585 176.870 0.064 0.000 1.205 31 L CA 2.738 57.636 54.840 0.097 0.000 0.907 31 L CB 0.045 42.147 42.059 0.071 0.000 1.153 31 L HN 2.757 nan 8.230 nan 0.000 0.490 32 G N 3.297 112.146 108.800 0.081 0.000 2.581 32 G HA2 0.200 4.157 3.960 -0.004 0.000 0.291 32 G HA3 0.200 4.157 3.960 -0.004 0.000 0.291 32 G C 0.216 175.101 174.900 -0.025 0.000 1.277 32 G CA -0.044 45.085 45.100 0.048 0.000 0.959 32 G HN 1.999 nan 8.290 nan 0.000 0.554 33 G N -2.624 106.069 108.800 -0.178 0.000 2.321 33 G HA2 0.754 4.711 3.960 -0.004 0.000 0.298 33 G HA3 0.754 4.711 3.960 -0.004 0.000 0.298 33 G C -0.618 173.952 174.900 -0.551 0.000 1.385 33 G CA 0.804 45.529 45.100 -0.624 0.000 0.856 33 G HN 2.621 nan 8.290 nan 0.000 0.584 34 S N -1.236 114.055 115.700 -0.682 0.000 2.596 34 S HA 0.965 5.433 4.470 -0.004 0.000 0.270 34 S C 0.759 175.322 174.600 -0.061 0.000 1.155 34 S CA 0.462 58.529 58.200 -0.222 0.000 0.827 34 S CB 1.410 64.538 63.200 -0.121 0.000 1.130 34 S HN 2.913 nan 8.310 nan 0.000 0.467 35 G N 1.019 109.878 108.800 0.099 0.000 2.566 35 G HA2 -0.116 3.841 3.960 -0.004 0.000 0.280 35 G HA3 -0.116 3.841 3.960 -0.004 0.000 0.280 35 G C -0.217 174.838 174.900 0.259 0.000 1.225 35 G CA 0.135 45.314 45.100 0.131 0.000 0.966 35 G HN 1.470 nan 8.290 nan 0.000 0.560 36 T N 4.286 118.958 114.554 0.196 0.000 2.823 36 T HA 0.648 4.995 4.350 -0.004 0.000 0.279 36 T C -2.049 172.766 174.700 0.193 0.000 0.998 36 T CA -0.308 61.894 62.100 0.169 0.000 0.994 36 T CB 2.102 71.018 68.868 0.079 0.000 0.960 36 T HN 0.637 nan 8.240 nan 0.000 0.448 37 P HA 0.049 nan 4.420 nan 0.000 0.268 37 P C 0.996 178.324 177.300 0.047 0.000 1.208 37 P CA -0.197 62.998 63.100 0.159 0.000 0.777 37 P CB 0.680 32.412 31.700 0.053 0.000 0.875 38 V N -1.761 118.135 119.914 -0.031 0.000 3.174 38 V HA 0.079 4.196 4.120 -0.004 0.000 0.254 38 V C 0.538 176.566 176.094 -0.109 0.000 1.120 38 V CA 1.115 63.311 62.300 -0.172 0.000 1.114 38 V CB -0.970 30.543 31.823 -0.516 0.000 0.756 38 V HN 0.597 nan 8.190 nan 0.000 0.467 39 D N -1.492 118.908 120.400 -0.000 0.000 2.895 39 D HA 0.248 4.885 4.640 -0.004 0.000 0.320 39 D C 0.710 177.063 176.300 0.088 0.000 1.249 39 D CA -0.372 53.677 54.000 0.082 0.000 0.997 39 D CB 0.621 41.529 40.800 0.180 0.000 1.430 39 D HN -0.024 nan 8.370 nan 0.000 0.558 40 E N -0.842 119.410 120.200 0.086 0.000 2.051 40 E HA -0.092 4.255 4.350 -0.004 0.000 0.192 40 E C 1.811 178.462 176.600 0.085 0.000 0.991 40 E CA 0.780 57.224 56.400 0.073 0.000 0.799 40 E CB -0.100 29.638 29.700 0.063 0.000 0.748 40 E HN 0.315 nan 8.360 nan 0.000 0.449 41 L N 1.917 123.188 121.223 0.081 0.000 1.970 41 L HA -0.225 4.112 4.340 -0.004 0.000 0.212 41 L C 1.983 178.887 176.870 0.058 0.000 1.071 41 L CA 2.163 57.006 54.840 0.005 0.000 0.751 41 L CB -0.644 41.312 42.059 -0.172 0.000 0.889 41 L HN 0.019 nan 8.230 nan 0.000 0.432 42 D N -0.769 119.744 120.400 0.188 0.000 2.172 42 D HA -0.279 4.358 4.640 -0.004 0.000 0.196 42 D C 2.297 178.696 176.300 0.165 0.000 0.999 42 D CA 1.212 55.356 54.000 0.240 0.000 0.856 42 D CB -0.108 40.830 40.800 0.230 0.000 0.934 42 D HN 0.195 nan 8.370 nan 0.000 0.453 43 R N -0.017 120.542 120.500 0.098 0.000 2.115 43 R HA -0.009 4.329 4.340 -0.004 0.000 0.230 43 R C 2.229 178.568 176.300 0.066 0.000 1.111 43 R CA 1.234 57.354 56.100 0.032 0.000 0.976 43 R CB -1.105 29.205 30.300 0.017 0.000 0.870 43 R HN 0.284 nan 8.270 nan 0.000 0.445 44 c N -0.866 117.819 118.600 0.141 0.000 2.413 44 c HA -0.140 4.427 4.570 -0.004 0.000 0.276 44 c C 2.872 177.136 174.090 0.291 0.000 1.248 44 c CA 0.893 57.358 56.329 0.227 0.000 1.742 44 c CB -1.253 41.506 42.510 0.415 0.000 2.017 44 c HN 0.633 nan 8.230 nan 0.000 0.481 45 c N 0.234 119.036 118.600 0.336 0.000 2.446 45 c HA -0.118 4.450 4.570 -0.004 0.000 0.277 45 c C 2.682 176.933 174.090 0.268 0.000 1.275 45 c CA 1.375 57.926 56.329 0.371 0.000 1.727 45 c CB -1.434 41.294 42.510 0.364 0.000 2.010 45 c HN 0.709 nan 8.230 nan 0.000 0.486 46 E N 0.723 120.973 120.200 0.083 0.000 2.038 46 E HA -0.223 4.125 4.350 -0.004 0.000 0.195 46 E C 1.930 178.471 176.600 -0.099 0.000 1.000 46 E CA 1.922 58.172 56.400 -0.250 0.000 0.803 46 E CB -0.214 28.980 29.700 -0.844 0.000 0.750 46 E HN 0.545 nan 8.360 nan 0.000 0.448 47 T N 0.430 114.958 114.554 -0.045 0.000 2.699 47 T HA -0.233 4.115 4.350 -0.004 0.000 0.268 47 T C 1.628 176.345 174.700 0.029 0.000 1.036 47 T CA 1.508 63.600 62.100 -0.013 0.000 1.147 47 T CB -0.542 68.326 68.868 -0.000 0.000 0.862 47 T HN 0.378 nan 8.240 nan 0.000 0.446 48 H N 0.991 120.034 119.070 -0.046 0.000 2.319 48 H HA -0.122 4.432 4.556 -0.003 0.000 0.299 48 H C 1.807 177.052 175.328 -0.138 0.000 1.092 48 H CA 1.770 57.738 56.048 -0.133 0.000 1.302 48 H CB -0.055 29.611 29.762 -0.161 0.000 1.373 48 H HN 0.256 nan 8.280 nan 0.000 0.497 49 D N 0.260 120.640 120.400 -0.034 0.000 2.123 49 D HA -0.140 4.498 4.640 -0.004 0.000 0.196 49 D C 1.973 178.265 176.300 -0.013 0.000 0.992 49 D CA 0.839 54.816 54.000 -0.039 0.000 0.833 49 D CB -0.361 40.524 40.800 0.142 0.000 0.954 49 D HN 0.394 nan 8.370 nan 0.000 0.455 50 N N -0.081 118.620 118.700 0.000 0.000 2.188 50 N HA -0.116 4.621 4.740 -0.004 0.000 0.184 50 N C 1.908 177.445 175.510 0.044 0.000 1.018 50 N CA 0.434 53.495 53.050 0.017 0.000 0.858 50 N CB -0.835 37.651 38.487 -0.002 0.000 0.989 50 N HN 0.228 nan 8.380 nan 0.000 0.426 51 c N 0.399 119.021 118.600 0.036 0.000 2.413 51 c HA -0.115 4.452 4.570 -0.004 0.000 0.277 51 c C 2.374 176.588 174.090 0.207 0.000 1.265 51 c CA 0.421 56.824 56.329 0.124 0.000 1.752 51 c CB -1.377 41.147 42.510 0.024 0.000 1.998 51 c HN 0.363 nan 8.230 nan 0.000 0.489 52 Y N 0.870 121.030 120.300 -0.234 0.000 2.352 52 Y HA -0.038 4.510 4.550 -0.004 0.000 0.292 52 Y C 2.675 178.466 175.900 -0.182 0.000 1.136 52 Y CA 1.595 59.517 58.100 -0.296 0.000 1.227 52 Y CB -0.754 37.422 38.460 -0.474 0.000 0.991 52 Y HN 0.391 nan 8.280 nan 0.000 0.545 53 R N 0.294 120.815 120.500 0.035 0.000 2.066 53 R HA -0.136 4.201 4.340 -0.004 0.000 0.232 53 R C 1.521 177.804 176.300 -0.029 0.000 1.131 53 R CA 1.807 57.912 56.100 0.008 0.000 0.955 53 R CB -0.153 30.166 30.300 0.030 0.000 0.851 53 R HN 0.189 nan 8.270 nan 0.000 0.432 54 D N 0.450 120.844 120.400 -0.011 0.000 2.144 54 D HA -0.119 4.518 4.640 -0.004 0.000 0.199 54 D C 1.687 177.802 176.300 -0.309 0.000 0.984 54 D CA 1.389 55.349 54.000 -0.067 0.000 0.834 54 D CB -0.175 40.681 40.800 0.093 0.000 0.955 54 D HN 0.392 nan 8.370 nan 0.000 0.465 55 A N 0.940 123.509 122.820 -0.419 0.000 1.930 55 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 55 A C 2.084 179.562 177.584 -0.176 0.000 1.175 55 A CA 1.322 52.974 52.037 -0.642 0.000 0.627 55 A CB -0.318 18.374 19.000 -0.513 0.000 0.815 55 A HN 0.111 nan 8.150 nan 0.000 0.443 56 K N -0.196 120.147 120.400 -0.095 0.000 2.211 56 K HA -0.071 4.246 4.320 -0.004 0.000 0.203 56 K C 1.079 177.657 176.600 -0.037 0.000 1.050 56 K CA 1.405 57.707 56.287 0.025 0.000 0.945 56 K CB -0.214 32.290 32.500 0.006 0.000 0.732 56 K HN 0.580 nan 8.250 nan 0.000 0.451 57 N N 0.404 119.051 118.700 -0.088 0.000 2.515 57 N HA 0.022 4.760 4.740 -0.004 0.000 0.191 57 N C -0.759 174.680 175.510 -0.117 0.000 1.182 57 N CA -0.039 52.960 53.050 -0.085 0.000 0.879 57 N CB 0.120 38.567 38.487 -0.066 0.000 0.984 57 N HN 0.008 nan 8.380 nan 0.000 0.453 58 L N 1.487 122.610 121.223 -0.167 0.000 2.312 58 L HA 0.101 4.438 4.340 -0.004 0.000 0.287 58 L C 0.775 177.559 176.870 -0.144 0.000 1.091 58 L CA -0.575 54.158 54.840 -0.179 0.000 0.846 58 L CB 0.786 42.687 42.059 -0.265 0.000 1.219 58 L HN 0.176 nan 8.230 nan 0.000 0.439 59 D N -0.380 119.955 120.400 -0.108 0.000 2.309 59 D HA -0.192 4.445 4.640 -0.004 0.000 0.212 59 D C 1.640 177.870 176.300 -0.117 0.000 0.968 59 D CA 1.252 55.193 54.000 -0.098 0.000 0.882 59 D CB -0.014 40.745 40.800 -0.069 0.000 0.918 59 D HN 0.483 nan 8.370 nan 0.000 0.503 60 S N -1.116 114.508 115.700 -0.127 0.000 2.507 60 S HA -0.020 4.448 4.470 -0.004 0.000 0.235 60 S C 0.774 175.251 174.600 -0.206 0.000 0.988 60 S CA -0.085 58.034 58.200 -0.135 0.000 0.944 60 S CB -0.613 62.523 63.200 -0.107 0.000 0.762 60 S HN 0.341 nan 8.310 nan 0.000 0.526 61 c N 3.277 121.704 118.600 -0.290 0.000 2.301 61 c HA 0.571 5.138 4.570 -0.004 0.000 0.323 61 c C -0.048 173.696 174.090 -0.578 0.000 1.265 61 c CA -1.190 54.817 56.329 -0.536 0.000 1.503 61 c CB 0.749 42.836 42.510 -0.705 0.000 2.195 61 c HN 0.255 nan 8.230 nan 0.000 0.477 62 K N 3.441 123.524 120.400 -0.529 0.000 2.484 62 K HA 0.332 4.650 4.320 -0.004 0.000 0.226 62 K C -0.702 175.707 176.600 -0.317 0.000 1.031 62 K CA -0.208 55.877 56.287 -0.336 0.000 1.026 62 K CB 0.397 32.796 32.500 -0.170 0.000 1.412 62 K HN 0.521 nan 8.250 nan 0.000 0.492 63 F N 1.377 121.294 119.950 -0.055 0.000 2.572 63 F HA 0.009 4.533 4.527 -0.004 0.000 0.370 63 F C 1.276 177.069 175.800 -0.012 0.000 1.103 63 F CA -0.759 57.217 58.000 -0.041 0.000 1.286 63 F CB 0.151 39.109 39.000 -0.069 0.000 1.105 63 F HN 0.287 nan 8.300 nan 0.000 0.583 64 L N 4.865 126.198 121.223 0.182 0.000 2.615 64 L HA 0.026 4.363 4.340 -0.004 0.000 0.284 64 L C 0.830 177.776 176.870 0.128 0.000 1.237 64 L CA 0.313 55.226 54.840 0.122 0.000 0.905 64 L CB 0.149 42.275 42.059 0.110 0.000 1.149 64 L HN 0.692 nan 8.230 nan 0.000 0.499 65 V N 1.318 121.288 119.914 0.092 0.000 4.075 65 V HA -0.336 3.782 4.120 -0.004 0.000 0.218 65 V C 0.659 176.812 176.094 0.098 0.000 0.527 65 V CA 1.173 63.523 62.300 0.085 0.000 0.911 65 V CB -2.712 29.160 31.823 0.081 0.000 0.963 65 V HN 1.110 nan 8.190 nan 0.000 1.147 66 D N -0.254 120.216 120.400 0.117 0.000 2.882 66 D HA -0.230 4.407 4.640 -0.004 0.000 0.229 66 D C 0.105 176.475 176.300 0.116 0.000 1.167 66 D CA 1.804 55.882 54.000 0.130 0.000 0.759 66 D CB -1.293 39.557 40.800 0.084 0.000 1.088 66 D HN 1.121 nan 8.370 nan 0.000 0.425 67 N N -0.702 118.069 118.700 0.119 0.000 2.483 67 N HA 0.305 5.042 4.740 -0.004 0.000 0.267 67 N C -2.173 173.280 175.510 -0.096 0.000 0.998 67 N CA -2.060 51.025 53.050 0.058 0.000 0.918 67 N CB 1.600 40.177 38.487 0.149 0.000 1.215 67 N HN -0.268 nan 8.380 nan 0.000 0.500 68 P HA -0.105 nan 4.420 nan 0.000 0.225 68 P C 0.314 177.303 177.300 -0.518 0.000 1.148 68 P CA 0.839 63.269 63.100 -1.116 0.000 0.779 68 P CB 0.039 30.685 31.700 -1.756 0.000 0.780 69 Y N -0.093 120.166 120.300 -0.067 0.000 2.483 69 Y HA -0.128 4.420 4.550 -0.004 0.000 0.291 69 Y C 2.213 178.150 175.900 0.061 0.000 1.143 69 Y CA 1.492 59.655 58.100 0.105 0.000 1.289 69 Y CB -1.558 37.015 38.460 0.188 0.000 0.983 69 Y HN 0.114 nan 8.280 nan 0.000 0.556 70 T N -2.797 111.871 114.554 0.190 0.000 3.088 70 T HA -0.022 4.326 4.350 -0.004 0.000 0.259 70 T C 0.572 175.358 174.700 0.144 0.000 1.122 70 T CA 0.140 62.344 62.100 0.174 0.000 1.095 70 T CB -0.151 68.813 68.868 0.161 0.000 0.930 70 T HN 0.144 nan 8.240 nan 0.000 0.508 71 E N 2.152 122.414 120.200 0.103 0.000 2.130 71 E HA 0.398 4.746 4.350 -0.004 0.000 0.284 71 E C -0.906 175.708 176.600 0.024 0.000 1.018 71 E CA -0.401 56.074 56.400 0.125 0.000 0.817 71 E CB 0.751 30.584 29.700 0.221 0.000 1.078 71 E HN 0.208 nan 8.360 nan 0.000 0.396 72 S N 4.253 119.954 115.700 0.002 0.000 2.562 72 S HA 0.457 4.924 4.470 -0.004 0.000 0.275 72 S C -0.735 173.814 174.600 -0.086 0.000 1.281 72 S CA -0.579 57.517 58.200 -0.173 0.000 1.045 72 S CB 0.151 63.360 63.200 0.015 0.000 0.962 72 S HN 0.538 nan 8.310 nan 0.000 0.503 73 Y N -0.611 119.713 120.300 0.040 0.000 2.857 73 Y HA 0.833 5.380 4.550 -0.005 0.000 0.318 73 Y C -0.058 175.901 175.900 0.098 0.000 1.313 73 Y CA -1.708 56.429 58.100 0.061 0.000 1.117 73 Y CB 0.373 38.853 38.460 0.034 0.000 1.344 73 Y HN 0.499 nan 8.280 nan 0.000 0.525 74 S N 0.395 116.351 115.700 0.427 0.000 2.454 74 S HA 0.751 5.218 4.470 -0.004 0.000 0.306 74 S C -1.371 173.493 174.600 0.441 0.000 1.100 74 S CA -0.367 58.030 58.200 0.327 0.000 1.087 74 S CB 0.151 63.451 63.200 0.167 0.000 1.019 74 S HN 0.922 nan 8.310 nan 0.000 0.480 75 Y N 1.013 121.423 120.300 0.183 0.000 2.689 75 Y HA 0.815 5.362 4.550 -0.004 0.000 0.333 75 Y C -0.786 175.160 175.900 0.077 0.000 1.190 75 Y CA -0.900 57.267 58.100 0.113 0.000 1.063 75 Y CB 0.852 39.393 38.460 0.135 0.000 1.294 75 Y HN 0.714 nan 8.280 nan 0.000 0.466 76 S N 0.383 115.993 115.700 -0.151 0.000 2.627 76 S HA 0.678 5.145 4.470 -0.004 0.000 0.283 76 S C -1.642 172.949 174.600 -0.015 0.000 1.127 76 S CA -0.774 57.271 58.200 -0.258 0.000 0.863 76 S CB 1.527 64.654 63.200 -0.121 0.000 1.121 76 S HN 1.227 nan 8.310 nan 0.000 0.479 77 c N 1.716 120.297 118.600 -0.032 0.000 2.345 77 c HA 0.867 5.435 4.570 -0.004 0.000 0.323 77 c C -0.284 173.821 174.090 0.024 0.000 1.276 77 c CA 0.022 56.387 56.329 0.060 0.000 1.543 77 c CB 0.451 43.018 42.510 0.096 0.000 2.211 77 c HN 0.953 nan 8.230 nan 0.000 0.493 78 S N 5.705 121.423 115.700 0.030 0.000 2.750 78 S HA 0.440 4.907 4.470 -0.004 0.000 0.276 78 S C -0.597 174.015 174.600 0.019 0.000 1.165 78 S CA -0.357 57.853 58.200 0.018 0.000 1.047 78 S CB 0.120 63.326 63.200 0.010 0.000 1.056 78 S HN 0.975 nan 8.310 nan 0.000 0.481 79 N N 3.541 122.252 118.700 0.018 0.000 2.696 79 N HA -0.155 4.582 4.740 -0.004 0.000 0.256 79 N C 0.389 175.910 175.510 0.018 0.000 1.031 79 N CA 1.437 54.497 53.050 0.016 0.000 0.730 79 N CB -1.579 36.915 38.487 0.012 0.000 0.894 79 N HN 0.926 nan 8.380 nan 0.000 0.544 80 T N -2.256 112.313 114.554 0.024 0.000 8.466 80 T HA -0.288 4.060 4.350 -0.004 0.000 0.319 80 T C 0.111 174.826 174.700 0.024 0.000 2.022 80 T CA 2.038 64.153 62.100 0.024 0.000 3.147 80 T CB -0.451 68.427 68.868 0.018 0.000 2.153 80 T HN 0.604 nan 8.240 nan 0.000 1.109 81 E N 1.172 121.388 120.200 0.026 0.000 2.167 81 E HA 0.581 4.928 4.350 -0.004 0.000 0.284 81 E C -0.272 176.354 176.600 0.044 0.000 1.016 81 E CA -0.554 55.860 56.400 0.024 0.000 0.817 81 E CB 0.330 30.040 29.700 0.016 0.000 1.080 81 E HN 0.525 nan 8.360 nan 0.000 0.397 82 I N 3.323 123.918 120.570 0.043 0.000 2.396 82 I HA 0.288 4.455 4.170 -0.004 0.000 0.292 82 I C 0.090 176.242 176.117 0.059 0.000 0.999 82 I CA -0.311 61.040 61.300 0.084 0.000 1.310 82 I CB 1.704 39.739 38.000 0.058 0.000 1.404 82 I HN 0.326 nan 8.210 nan 0.000 0.496 83 T N 4.669 119.281 114.554 0.097 0.000 2.840 83 T HA 0.282 4.629 4.350 -0.004 0.000 0.287 83 T C -0.611 174.140 174.700 0.084 0.000 0.991 83 T CA -0.351 61.782 62.100 0.055 0.000 0.964 83 T CB 0.866 69.755 68.868 0.036 0.000 0.954 83 T HN 0.507 nan 8.240 nan 0.000 0.438 84 c N 4.161 122.771 118.600 0.015 0.000 2.499 84 c HA 0.332 4.899 4.570 -0.004 0.000 0.386 84 c C 1.163 175.262 174.090 0.015 0.000 1.293 84 c CA -0.913 55.410 56.329 -0.011 0.000 1.884 84 c CB -0.648 41.783 42.510 -0.132 0.000 2.509 84 c HN 0.781 nan 8.230 nan 0.000 0.566 85 N N 1.698 120.432 118.700 0.057 0.000 2.483 85 N HA -0.025 4.712 4.740 -0.004 0.000 0.264 85 N C 1.302 176.829 175.510 0.028 0.000 1.197 85 N CA 0.357 53.436 53.050 0.049 0.000 0.927 85 N CB 1.095 39.629 38.487 0.077 0.000 1.065 85 N HN 0.831 nan 8.380 nan 0.000 0.461 86 S N 3.642 119.352 115.700 0.016 0.000 2.419 86 S HA -0.115 4.352 4.470 -0.004 0.000 0.233 86 S C 1.191 175.802 174.600 0.018 0.000 1.016 86 S CA 0.974 59.179 58.200 0.009 0.000 0.974 86 S CB -0.066 63.137 63.200 0.004 0.000 0.786 86 S HN 0.638 nan 8.310 nan 0.000 0.492 87 K N 1.280 121.697 120.400 0.028 0.000 2.486 87 K HA 0.149 4.466 4.320 -0.004 0.000 0.194 87 K C -0.165 176.463 176.600 0.047 0.000 1.033 87 K CA -0.106 56.201 56.287 0.034 0.000 1.004 87 K CB -0.221 32.299 32.500 0.034 0.000 0.798 87 K HN 0.333 nan 8.250 nan 0.000 0.495 88 N N 3.230 121.964 118.700 0.057 0.000 2.412 88 N HA -0.074 4.663 4.740 -0.004 0.000 0.254 88 N C -0.131 175.414 175.510 0.057 0.000 1.232 88 N CA 0.341 53.436 53.050 0.076 0.000 0.880 88 N CB 0.257 38.788 38.487 0.074 0.000 1.076 88 N HN 0.279 nan 8.380 nan 0.000 0.458 89 N N 0.186 118.924 118.700 0.064 0.000 2.399 89 N HA 0.158 4.895 4.740 -0.004 0.000 0.250 89 N C 0.941 176.483 175.510 0.053 0.000 1.272 89 N CA -0.092 52.986 53.050 0.046 0.000 0.928 89 N CB 0.332 38.840 38.487 0.034 0.000 1.158 89 N HN 0.425 nan 8.380 nan 0.000 0.463 90 A N 0.459 123.303 122.820 0.039 0.000 1.958 90 A HA -0.235 4.082 4.320 -0.004 0.000 0.221 90 A C 2.127 179.770 177.584 0.098 0.000 1.178 90 A CA 1.826 53.897 52.037 0.057 0.000 0.642 90 A CB -1.380 17.641 19.000 0.034 0.000 0.816 90 A HN 0.836 nan 8.150 nan 0.000 0.453 91 c N -1.105 117.539 118.600 0.074 0.000 2.486 91 c HA 0.004 4.571 4.570 -0.004 0.000 0.279 91 c C 2.553 176.790 174.090 0.245 0.000 1.302 91 c CA 0.823 57.237 56.329 0.142 0.000 1.720 91 c CB -1.278 41.227 42.510 -0.009 0.000 2.030 91 c HN 0.696 nan 8.230 nan 0.000 0.490 92 E N 1.543 121.857 120.200 0.191 0.000 2.150 92 E HA -0.118 4.229 4.350 -0.004 0.000 0.193 92 E C 2.326 178.986 176.600 0.101 0.000 0.985 92 E CA 1.270 57.796 56.400 0.211 0.000 0.814 92 E CB -0.224 29.604 29.700 0.212 0.000 0.752 92 E HN 0.675 nan 8.360 nan 0.000 0.466 93 A N 0.859 123.720 122.820 0.067 0.000 1.930 93 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 93 A C 1.924 179.473 177.584 -0.059 0.000 1.175 93 A CA 0.816 52.837 52.037 -0.027 0.000 0.627 93 A CB -0.608 18.387 19.000 -0.009 0.000 0.815 93 A HN 0.275 nan 8.150 nan 0.000 0.443 94 F N 0.956 120.857 119.950 -0.082 0.000 2.075 94 F HA -0.192 4.334 4.527 -0.002 0.000 0.297 94 F C 2.044 177.739 175.800 -0.174 0.000 1.113 94 F CA 1.623 59.562 58.000 -0.101 0.000 1.218 94 F CB -0.085 38.883 39.000 -0.053 0.000 0.984 94 F HN 0.137 nan 8.300 nan 0.000 0.472 95 I N -0.379 120.239 120.570 0.080 0.000 2.127 95 I HA -0.346 3.821 4.170 -0.004 0.000 0.241 95 I C 2.931 178.885 176.117 -0.271 0.000 1.075 95 I CA 1.301 62.525 61.300 -0.127 0.000 1.334 95 I CB -2.066 35.847 38.000 -0.144 0.000 1.040 95 I HN 0.351 nan 8.210 nan 0.000 0.405 96 c N 1.487 119.755 118.600 -0.552 0.000 2.391 96 c HA -0.261 4.306 4.570 -0.004 0.000 0.276 96 c C 2.713 176.486 174.090 -0.527 0.000 1.217 96 c CA 1.877 57.601 56.329 -1.010 0.000 1.766 96 c CB -1.603 40.331 42.510 -0.961 0.000 2.046 96 c HN 0.556 nan 8.230 nan 0.000 0.475 97 N N -0.850 117.622 118.700 -0.379 0.000 2.188 97 N HA -0.104 4.634 4.740 -0.004 0.000 0.184 97 N C 1.675 177.013 175.510 -0.286 0.000 1.018 97 N CA 1.797 54.653 53.050 -0.324 0.000 0.858 97 N CB -0.269 38.011 38.487 -0.345 0.000 0.989 97 N HN 0.556 nan 8.380 nan 0.000 0.426 98 c N 0.741 119.184 118.600 -0.261 0.000 2.413 98 c HA -0.091 4.476 4.570 -0.004 0.000 0.276 98 c C 2.083 176.106 174.090 -0.112 0.000 1.248 98 c CA 0.663 56.914 56.329 -0.129 0.000 1.742 98 c CB -0.799 41.723 42.510 0.019 0.000 2.017 98 c HN 0.494 nan 8.230 nan 0.000 0.481 99 D N -0.043 120.234 120.400 -0.205 0.000 2.103 99 D HA -0.092 4.545 4.640 -0.004 0.000 0.199 99 D C 2.307 178.504 176.300 -0.171 0.000 0.978 99 D CA 0.900 54.687 54.000 -0.356 0.000 0.829 99 D CB -0.542 40.142 40.800 -0.193 0.000 0.981 99 D HN 0.502 nan 8.370 nan 0.000 0.464 100 R N 0.778 121.157 120.500 -0.201 0.000 2.073 100 R HA -0.103 4.234 4.340 -0.004 0.000 0.234 100 R C 1.659 177.862 176.300 -0.162 0.000 1.134 100 R CA 1.213 57.213 56.100 -0.167 0.000 0.952 100 R CB -0.053 30.140 30.300 -0.179 0.000 0.850 100 R HN 0.026 nan 8.270 nan 0.000 0.433 101 N N 0.687 119.285 118.700 -0.171 0.000 2.149 101 N HA -0.162 4.576 4.740 -0.004 0.000 0.188 101 N C 1.540 176.937 175.510 -0.188 0.000 1.019 101 N CA 1.621 54.579 53.050 -0.154 0.000 0.857 101 N CB -0.298 38.103 38.487 -0.143 0.000 0.997 101 N HN 0.393 nan 8.380 nan 0.000 0.426 102 A N 0.765 123.429 122.820 -0.260 0.000 1.874 102 A HA 0.175 4.492 4.320 -0.004 0.000 0.214 102 A C 2.357 179.467 177.584 -0.791 0.000 1.189 102 A CA 1.565 53.310 52.037 -0.487 0.000 0.615 102 A CB -0.821 17.821 19.000 -0.597 0.000 0.830 102 A HN 0.276 nan 8.150 nan 0.000 0.443 103 A N 0.043 122.561 122.820 -0.503 0.000 1.940 103 A HA -0.123 4.194 4.320 -0.004 0.000 0.219 103 A C 2.105 179.532 177.584 -0.263 0.000 1.176 103 A CA 1.644 53.404 52.037 -0.462 0.000 0.631 103 A CB -0.627 18.232 19.000 -0.235 0.000 0.814 103 A HN 0.506 nan 8.150 nan 0.000 0.446 104 I N -1.325 119.136 120.570 -0.181 0.000 2.252 104 I HA -0.259 3.909 4.170 -0.004 0.000 0.245 104 I C 2.674 178.760 176.117 -0.053 0.000 1.102 104 I CA 1.001 62.246 61.300 -0.091 0.000 1.385 104 I CB -0.449 37.505 38.000 -0.077 0.000 1.064 104 I HN 0.541 nan 8.210 nan 0.000 0.414 105 c N 1.050 119.609 118.600 -0.069 0.000 2.413 105 c HA -0.242 4.325 4.570 -0.004 0.000 0.278 105 c C 2.844 177.026 174.090 0.153 0.000 1.224 105 c CA 0.853 57.199 56.329 0.027 0.000 1.732 105 c CB -1.040 41.487 42.510 0.028 0.000 2.050 105 c HN 0.438 nan 8.230 nan 0.000 0.463 106 F N 2.172 122.033 119.950 -0.150 0.000 2.115 106 F HA -0.141 4.383 4.527 -0.005 0.000 0.300 106 F C 2.885 178.615 175.800 -0.116 0.000 1.092 106 F CA 1.876 59.737 58.000 -0.231 0.000 1.245 106 F CB -1.654 37.010 39.000 -0.561 0.000 0.995 106 F HN 0.432 nan 8.300 nan 0.000 0.481 107 S N -0.881 114.882 115.700 0.106 0.000 2.507 107 S HA -0.111 4.356 4.470 -0.004 0.000 0.235 107 S C 1.539 176.183 174.600 0.074 0.000 0.988 107 S CA 0.895 59.140 58.200 0.075 0.000 0.944 107 S CB -0.340 62.880 63.200 0.032 0.000 0.762 107 S HN 0.450 nan 8.310 nan 0.000 0.526 108 K N 0.311 120.756 120.400 0.075 0.000 2.402 108 K HA 0.454 4.772 4.320 -0.004 0.000 0.203 108 K C 0.294 176.937 176.600 0.072 0.000 1.077 108 K CA 0.264 56.588 56.287 0.062 0.000 1.051 108 K CB 0.943 33.468 32.500 0.042 0.000 0.907 108 K HN 0.383 nan 8.250 nan 0.000 0.554 109 A N 2.662 125.537 122.820 0.091 0.000 2.363 109 A HA 0.388 4.705 4.320 -0.004 0.000 0.270 109 A C -2.385 175.258 177.584 0.100 0.000 1.121 109 A CA -1.340 50.749 52.037 0.086 0.000 0.800 109 A CB -0.123 18.924 19.000 0.077 0.000 1.052 109 A HN -0.064 nan 8.150 nan 0.000 0.493 110 P HA -0.072 nan 4.420 nan 0.000 0.263 110 P C -1.004 176.374 177.300 0.129 0.000 1.168 110 P CA 0.848 64.009 63.100 0.102 0.000 0.759 110 P CB -0.007 31.739 31.700 0.077 0.000 0.782 111 Y N 3.537 123.859 120.300 0.038 0.000 2.404 111 Y HA 0.246 4.793 4.550 -0.005 0.000 0.344 111 Y C 0.035 175.983 175.900 0.081 0.000 0.970 111 Y CA -0.368 57.749 58.100 0.029 0.000 1.180 111 Y CB 0.156 38.602 38.460 -0.022 0.000 1.138 111 Y HN 0.318 nan 8.280 nan 0.000 0.510 112 N N 5.943 124.534 118.700 -0.183 0.000 2.439 112 N HA 0.118 4.856 4.740 -0.004 0.000 0.249 112 N C 0.601 175.950 175.510 -0.269 0.000 1.003 112 N CA -0.567 52.379 53.050 -0.174 0.000 0.942 112 N CB 1.090 39.429 38.487 -0.247 0.000 1.115 112 N HN 0.659 nan 8.380 nan 0.000 0.505 113 K N 1.912 122.263 120.400 -0.082 0.000 2.074 113 K HA -0.255 4.062 4.320 -0.004 0.000 0.209 113 K C 0.556 177.086 176.600 -0.115 0.000 1.048 113 K CA 1.509 57.811 56.287 0.025 0.000 0.926 113 K CB -0.112 32.429 32.500 0.069 0.000 0.713 113 K HN 0.445 nan 8.250 nan 0.000 0.444 114 E N 0.497 120.560 120.200 -0.229 0.000 2.401 114 E HA -0.143 4.204 4.350 -0.004 0.000 0.199 114 E C 1.145 177.591 176.600 -0.258 0.000 1.023 114 E CA 1.144 57.390 56.400 -0.257 0.000 0.859 114 E CB -0.236 29.272 29.700 -0.321 0.000 0.780 114 E HN 0.628 nan 8.360 nan 0.000 0.523 115 H N -0.277 118.559 119.070 -0.389 0.000 2.551 115 H HA 0.153 4.707 4.556 -0.004 0.000 0.271 115 H C 0.394 175.247 175.328 -0.791 0.000 0.984 115 H CA -0.432 55.231 56.048 -0.641 0.000 1.164 115 H CB 0.460 29.715 29.762 -0.846 0.000 1.437 115 H HN -0.102 nan 8.280 nan 0.000 0.550 116 K N 1.610 121.785 120.400 -0.376 0.000 2.379 116 K HA -0.031 4.287 4.320 -0.004 0.000 0.284 116 K C -0.398 176.152 176.600 -0.083 0.000 1.044 116 K CA -0.009 56.197 56.287 -0.135 0.000 0.974 116 K CB 0.150 32.682 32.500 0.053 0.000 0.962 116 K HN 0.335 nan 8.250 nan 0.000 0.474 117 N N 1.912 120.583 118.700 -0.048 0.000 2.714 117 N HA -0.236 4.501 4.740 -0.004 0.000 0.253 117 N C -0.805 174.688 175.510 -0.028 0.000 1.024 117 N CA 0.140 53.175 53.050 -0.025 0.000 0.726 117 N CB -0.732 37.751 38.487 -0.007 0.000 0.908 117 N HN 0.373 nan 8.380 nan 0.000 0.542 118 L N 0.646 121.838 121.223 -0.052 0.000 2.461 118 L HA 0.125 4.462 4.340 -0.004 0.000 0.272 118 L C 0.601 177.500 176.870 0.049 0.000 1.197 118 L CA 0.119 54.960 54.840 0.001 0.000 0.836 118 L CB 0.509 42.541 42.059 -0.045 0.000 1.105 118 L HN 0.152 nan 8.230 nan 0.000 0.477 119 D N 1.745 122.226 120.400 0.134 0.000 2.429 119 D HA -0.033 4.604 4.640 -0.004 0.000 0.253 119 D C 1.262 177.576 176.300 0.023 0.000 1.294 119 D CA 0.710 54.745 54.000 0.058 0.000 1.063 119 D CB 0.496 41.296 40.800 0.001 0.000 1.096 119 D HN 0.741 nan 8.370 nan 0.000 0.516 120 T N 0.657 115.204 114.554 -0.011 0.000 2.857 120 T HA -0.154 4.193 4.350 -0.004 0.000 0.266 120 T C 1.784 176.442 174.700 -0.070 0.000 1.048 120 T CA 0.685 62.767 62.100 -0.031 0.000 1.139 120 T CB -0.053 68.782 68.868 -0.053 0.000 0.874 120 T HN 0.294 nan 8.240 nan 0.000 0.455 121 K N 1.139 121.486 120.400 -0.089 0.000 2.160 121 K HA -0.169 4.148 4.320 -0.004 0.000 0.206 121 K C 2.369 178.878 176.600 -0.152 0.000 1.047 121 K CA 1.602 57.828 56.287 -0.102 0.000 0.930 121 K CB -0.112 32.334 32.500 -0.091 0.000 0.720 121 K HN 0.441 nan 8.250 nan 0.000 0.450 122 K N -1.175 119.065 120.400 -0.266 0.000 2.202 122 K HA -0.044 4.273 4.320 -0.004 0.000 0.201 122 K C 1.034 177.376 176.600 -0.430 0.000 1.051 122 K CA 0.803 56.807 56.287 -0.472 0.000 0.977 122 K CB 0.202 32.174 32.500 -0.880 0.000 0.792 122 K HN 0.049 nan 8.250 nan 0.000 0.469 123 Y N -0.727 119.549 120.300 -0.041 0.000 2.481 123 Y HA 0.300 4.847 4.550 -0.005 0.000 0.247 123 Y C 0.307 176.177 175.900 -0.050 0.000 1.151 123 Y CA -1.068 57.005 58.100 -0.046 0.000 1.238 123 Y CB 0.218 38.643 38.460 -0.059 0.000 1.179 123 Y HN 0.008 nan 8.280 nan 0.000 0.524 124 c N 0.000 118.638 118.600 0.064 0.000 2.653 124 c HA 0.000 4.567 4.570 -0.004 0.000 0.325 124 c CA 0.000 56.341 56.329 0.021 0.000 1.963 124 c CB 0.000 42.486 42.510 -0.040 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568