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 3l89_1_N DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.087 174.090 -0.004 0.000 1.270 1 c CA 0.000 56.123 56.329 -0.344 0.000 1.963 1 c CB 0.000 41.980 42.510 -0.883 0.000 2.134 2 E N -0.176 120.149 120.200 0.208 0.000 2.442 2 E HA 0.428 4.778 4.350 -0.000 0.000 0.261 2 E C -1.475 175.458 176.600 0.554 0.000 0.935 2 E CA -0.679 55.932 56.400 0.353 0.000 0.856 2 E CB 0.686 30.538 29.700 0.254 0.000 1.571 2 E HN 0.589 nan 8.360 nan 0.000 0.431 3 E N 2.366 122.802 120.200 0.394 0.000 3.131 3 E HA -0.065 4.285 4.350 -0.000 0.000 0.258 3 E C -2.339 174.415 176.600 0.257 0.000 0.901 3 E CA -0.051 56.546 56.400 0.327 0.000 0.964 3 E CB -0.158 29.655 29.700 0.188 0.000 0.903 3 E HN 0.041 nan 8.360 nan 0.000 0.537 4 P HA 0.079 nan 4.420 nan 0.000 0.270 4 P C -2.432 174.765 177.300 -0.172 0.000 1.223 4 P CA -1.063 61.732 63.100 -0.508 0.000 0.785 4 P CB 0.036 31.228 31.700 -0.847 0.000 0.923 5 P HA 0.043 nan 4.420 nan 0.000 0.266 5 P C -0.226 177.008 177.300 -0.110 0.000 1.193 5 P CA 0.253 63.260 63.100 -0.156 0.000 0.770 5 P CB -0.009 31.552 31.700 -0.231 0.000 0.836 6 T N -0.590 113.797 114.554 -0.278 0.000 2.929 6 T HA 0.747 5.096 4.350 -0.000 0.000 0.284 6 T C -0.499 173.895 174.700 -0.510 0.000 1.014 6 T CA -0.495 61.507 62.100 -0.163 0.000 1.051 6 T CB 0.595 69.416 68.868 -0.079 0.000 1.028 6 T HN 0.144 nan 8.240 nan 0.000 0.485 7 F N -0.781 119.069 119.950 -0.167 0.000 2.675 7 F HA 0.498 5.025 4.527 -0.000 0.000 0.324 7 F C 1.535 177.231 175.800 -0.174 0.000 1.106 7 F CA -1.202 56.672 58.000 -0.209 0.000 0.970 7 F CB 2.075 40.876 39.000 -0.333 0.000 1.385 7 F HN 0.773 nan 8.300 nan 0.000 0.489 8 E N 0.744 120.952 120.200 0.013 0.000 2.060 8 E HA 0.015 4.365 4.350 -0.000 0.000 0.189 8 E C 1.757 178.203 176.600 -0.257 0.000 0.974 8 E CA 1.323 57.679 56.400 -0.073 0.000 0.808 8 E CB 0.042 29.712 29.700 -0.049 0.000 0.768 8 E HN 0.694 nan 8.360 nan 0.000 0.453 9 A N 1.559 124.128 122.820 -0.419 0.000 1.903 9 A HA 0.129 4.449 4.320 -0.000 0.000 0.213 9 A C 1.443 178.731 177.584 -0.494 0.000 1.185 9 A CA 0.936 52.439 52.037 -0.890 0.000 0.628 9 A CB -0.321 18.225 19.000 -0.758 0.000 0.830 9 A HN 0.479 nan 8.150 nan 0.000 0.446 10 M N -0.207 119.212 119.600 -0.300 0.000 2.644 10 M HA 0.680 5.159 4.480 -0.000 0.000 0.316 10 M C -0.879 175.394 176.300 -0.045 0.000 1.200 10 M CA -0.752 54.437 55.300 -0.186 0.000 0.944 10 M CB 1.750 34.172 32.600 -0.295 0.000 1.691 10 M HN 0.350 nan 8.290 nan 0.000 0.471 11 E N 1.354 121.602 120.200 0.080 0.000 2.370 11 E HA 0.663 5.013 4.350 -0.000 0.000 0.259 11 E C -1.428 175.354 176.600 0.304 0.000 0.947 11 E CA -1.142 55.370 56.400 0.187 0.000 0.809 11 E CB 1.636 31.393 29.700 0.095 0.000 1.300 11 E HN 0.627 nan 8.360 nan 0.000 0.419 12 L N 0.906 122.228 121.223 0.165 0.000 2.436 12 L HA 0.347 4.687 4.340 -0.000 0.000 0.265 12 L C -0.671 176.137 176.870 -0.103 0.000 1.168 12 L CA -0.107 54.665 54.840 -0.113 0.000 0.815 12 L CB 0.627 42.609 42.059 -0.128 0.000 1.109 12 L HN 0.518 nan 8.230 nan 0.000 0.462 13 I N 4.843 125.301 120.570 -0.186 0.000 2.307 13 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 13 I C 0.657 176.724 176.117 -0.084 0.000 1.021 13 I CA -0.164 61.072 61.300 -0.108 0.000 1.224 13 I CB 0.314 38.246 38.000 -0.112 0.000 1.376 13 I HN 0.835 nan 8.210 nan 0.000 0.470 14 G N 3.290 112.065 108.800 -0.041 0.000 2.603 14 G HA2 0.036 3.995 3.960 -0.000 0.000 0.686 14 G HA3 0.036 3.995 3.960 -0.000 0.000 0.686 14 G C -0.338 174.564 174.900 0.004 0.000 1.286 14 G CA -0.490 44.600 45.100 -0.016 0.000 0.871 14 G HN 0.811 nan 8.290 nan 0.000 0.568 15 K N 0.468 120.877 120.400 0.015 0.000 2.453 15 K HA 0.554 4.874 4.320 -0.000 0.000 0.280 15 K C -1.630 175.001 176.600 0.051 0.000 1.045 15 K CA 0.144 56.445 56.287 0.024 0.000 1.059 15 K CB -0.529 31.978 32.500 0.012 0.000 0.901 15 K HN 0.689 nan 8.250 nan 0.000 0.475 16 P HA 0.134 nan 4.420 nan 0.000 0.275 16 P C -0.725 176.608 177.300 0.056 0.000 1.276 16 P CA -0.245 62.930 63.100 0.124 0.000 0.782 16 P CB 0.429 32.190 31.700 0.101 0.000 0.851 17 K N 5.128 125.487 120.400 -0.069 0.000 2.295 17 K HA 0.128 4.448 4.320 -0.000 0.000 0.270 17 K C -1.538 174.941 176.600 -0.203 0.000 1.011 17 K CA -1.312 54.785 56.287 -0.316 0.000 0.953 17 K CB 0.125 32.155 32.500 -0.784 0.000 0.956 17 K HN 0.249 nan 8.250 nan 0.000 0.477 18 P HA -0.105 nan 4.420 nan 0.000 0.222 18 P C -0.794 176.578 177.300 0.120 0.000 1.153 18 P CA 0.947 64.073 63.100 0.043 0.000 0.798 18 P CB 0.189 31.917 31.700 0.047 0.000 0.796 19 Y N -0.754 119.466 120.300 -0.132 0.000 2.361 19 Y HA 0.438 4.988 4.550 -0.002 0.000 0.328 19 Y C -1.413 174.385 175.900 -0.170 0.000 1.044 19 Y CA -1.472 56.594 58.100 -0.056 0.000 1.085 19 Y CB 0.743 39.195 38.460 -0.013 0.000 1.194 19 Y HN -0.271 nan 8.280 nan 0.000 0.438 20 Y N 3.842 123.841 120.300 -0.501 0.000 2.323 20 Y HA 0.357 4.905 4.550 -0.003 0.000 0.331 20 Y C 0.672 176.072 175.900 -0.833 0.000 1.092 20 Y CA -0.517 57.331 58.100 -0.421 0.000 1.150 20 Y CB 1.185 39.601 38.460 -0.073 0.000 1.200 20 Y HN 0.657 nan 8.280 nan 0.000 0.472 21 E N 1.920 121.952 120.200 -0.279 0.000 2.569 21 E HA 0.199 4.549 4.350 -0.000 0.000 0.258 21 E C -0.878 175.549 176.600 -0.289 0.000 1.390 21 E CA -0.023 56.260 56.400 -0.195 0.000 1.049 21 E CB 0.383 30.086 29.700 0.005 0.000 1.009 21 E HN 0.482 nan 8.360 nan 0.000 0.580 22 I N 1.005 121.462 120.570 -0.188 0.000 2.297 22 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 22 I C 0.990 177.029 176.117 -0.130 0.000 1.033 22 I CA 0.308 61.465 61.300 -0.238 0.000 1.253 22 I CB 0.668 38.589 38.000 -0.130 0.000 1.396 22 I HN 0.676 nan 8.210 nan 0.000 0.476 23 G N 3.843 112.556 108.800 -0.146 0.000 2.184 23 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.206 23 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.206 23 G C 0.076 174.958 174.900 -0.031 0.000 0.995 23 G CA -0.566 44.494 45.100 -0.068 0.000 0.651 23 G HN 0.600 nan 8.290 nan 0.000 0.511 24 E N 0.487 120.669 120.200 -0.030 0.000 2.373 24 E HA 0.469 4.819 4.350 -0.000 0.000 0.267 24 E C 0.603 177.265 176.600 0.104 0.000 1.032 24 E CA -0.556 55.874 56.400 0.051 0.000 0.889 24 E CB 0.529 30.301 29.700 0.120 0.000 0.984 24 E HN 0.375 nan 8.360 nan 0.000 0.425 25 R N 2.502 123.046 120.500 0.072 0.000 2.604 25 R HA 0.498 4.837 4.340 -0.000 0.000 0.287 25 R C -1.556 174.725 176.300 -0.031 0.000 0.970 25 R CA -0.596 55.524 56.100 0.033 0.000 0.946 25 R CB 1.341 31.605 30.300 -0.061 0.000 1.127 25 R HN 0.312 nan 8.270 nan 0.000 0.473 26 V N 3.811 123.654 119.914 -0.119 0.000 2.638 26 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 26 V C -0.918 174.979 176.094 -0.328 0.000 1.052 26 V CA -0.751 61.351 62.300 -0.330 0.000 0.885 26 V CB 2.191 33.589 31.823 -0.709 0.000 0.999 26 V HN 0.859 nan 8.190 nan 0.000 0.424 27 D N 2.797 122.985 120.400 -0.353 0.000 2.252 27 D HA 0.518 5.158 4.640 -0.000 0.000 0.245 27 D C -1.376 174.651 176.300 -0.455 0.000 1.009 27 D CA -0.089 53.747 54.000 -0.273 0.000 0.870 27 D CB 2.558 43.268 40.800 -0.150 0.000 1.251 27 D HN 0.389 nan 8.370 nan 0.000 0.460 28 Y N 0.241 120.445 120.300 -0.160 0.000 2.549 28 Y HA 0.308 4.859 4.550 0.002 0.000 0.339 28 Y C 0.472 176.271 175.900 -0.169 0.000 1.053 28 Y CA -0.905 57.088 58.100 -0.177 0.000 1.105 28 Y CB 2.026 40.332 38.460 -0.257 0.000 1.258 28 Y HN 0.172 nan 8.280 nan 0.000 0.478 29 K N 0.113 120.538 120.400 0.041 0.000 2.435 29 K HA 0.732 5.052 4.320 -0.000 0.000 0.251 29 K C -1.445 175.161 176.600 0.010 0.000 0.954 29 K CA -0.719 55.560 56.287 -0.013 0.000 0.820 29 K CB 1.448 33.940 32.500 -0.013 0.000 1.292 29 K HN 0.603 nan 8.250 nan 0.000 0.436 30 c N 2.248 120.863 118.600 0.024 0.000 2.676 30 c HA 0.154 4.724 4.570 -0.000 0.000 0.416 30 c C 0.502 174.648 174.090 0.093 0.000 1.299 30 c CA -0.357 56.006 56.329 0.057 0.000 2.048 30 c CB -0.468 42.134 42.510 0.154 0.000 2.713 30 c HN 0.746 nan 8.230 nan 0.000 0.624 31 K N 1.331 121.785 120.400 0.091 0.000 2.180 31 K HA 0.140 4.459 4.320 -0.000 0.000 0.251 31 K C 0.291 177.021 176.600 0.216 0.000 1.014 31 K CA -0.323 56.044 56.287 0.133 0.000 0.913 31 K CB 0.419 32.985 32.500 0.109 0.000 1.008 31 K HN 0.578 nan 8.250 nan 0.000 0.490 32 K N 0.618 121.103 120.400 0.140 0.000 2.466 32 K HA -0.118 4.202 4.320 -0.000 0.000 0.278 32 K C 0.567 177.222 176.600 0.091 0.000 1.048 32 K CA 1.183 57.525 56.287 0.092 0.000 1.088 32 K CB -0.213 32.307 32.500 0.034 0.000 0.884 32 K HN 0.817 nan 8.250 nan 0.000 0.478 33 G N 3.132 111.952 108.800 0.033 0.000 2.238 33 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.217 33 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.217 33 G C -0.732 174.128 174.900 -0.066 0.000 0.996 33 G CA -0.158 44.842 45.100 -0.166 0.000 0.632 33 G HN 0.576 nan 8.290 nan 0.000 0.503 34 Y N 0.337 120.759 120.300 0.203 0.000 2.528 34 Y HA 0.728 5.278 4.550 -0.000 0.000 0.335 34 Y C 0.288 176.404 175.900 0.360 0.000 1.093 34 Y CA -1.097 57.189 58.100 0.310 0.000 1.134 34 Y CB 1.409 39.990 38.460 0.203 0.000 1.253 34 Y HN 0.396 nan 8.280 nan 0.000 0.478 35 F N -0.002 120.140 119.950 0.319 0.000 2.588 35 F HA 0.635 5.161 4.527 -0.001 0.000 0.314 35 F C -1.698 174.286 175.800 0.306 0.000 1.069 35 F CA -1.678 56.476 58.000 0.257 0.000 0.931 35 F CB 1.181 40.292 39.000 0.184 0.000 1.260 35 F HN 0.440 nan 8.300 nan 0.000 0.465 36 Y N 3.868 124.177 120.300 0.014 0.000 2.310 36 Y HA 0.714 5.265 4.550 0.002 0.000 0.326 36 Y C -1.084 174.766 175.900 -0.083 0.000 1.151 36 Y CA -1.139 56.916 58.100 -0.075 0.000 1.195 36 Y CB 0.972 39.435 38.460 0.005 0.000 1.210 36 Y HN 0.623 nan 8.280 nan 0.000 0.483 37 I N 8.385 128.474 120.570 -0.802 0.000 2.499 37 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 37 I C -2.372 173.229 176.117 -0.860 0.000 1.048 37 I CA -2.311 58.609 61.300 -0.632 0.000 1.062 37 I CB 2.037 39.897 38.000 -0.234 0.000 1.238 37 I HN 0.530 nan 8.210 nan 0.000 0.426 38 P HA 0.101 nan 4.420 nan 0.000 0.271 38 P C -2.285 174.919 177.300 -0.159 0.000 1.238 38 P CA -0.552 62.364 63.100 -0.307 0.000 0.794 38 P CB -0.019 31.632 31.700 -0.081 0.000 0.959 39 P HA 0.274 nan 4.420 nan 0.000 0.289 39 P C -0.296 177.033 177.300 0.048 0.000 1.599 39 P CA -0.124 62.988 63.100 0.020 0.000 1.239 39 P CB 0.228 31.945 31.700 0.028 0.000 1.581 40 L N 0.367 121.592 121.223 0.003 0.000 2.483 40 L HA 0.240 4.580 4.340 -0.000 0.000 0.277 40 L C 1.164 178.066 176.870 0.054 0.000 1.248 40 L CA -0.401 54.439 54.840 -0.000 0.000 0.825 40 L CB -0.046 41.978 42.059 -0.058 0.000 1.096 40 L HN 0.027 nan 8.230 nan 0.000 0.512 41 A N 0.375 123.170 122.820 -0.042 0.000 2.425 41 A HA 0.410 4.730 4.320 -0.000 0.000 0.249 41 A C 0.744 178.256 177.584 -0.120 0.000 1.084 41 A CA 0.235 52.204 52.037 -0.113 0.000 0.781 41 A CB 0.240 19.085 19.000 -0.258 0.000 1.019 41 A HN 0.872 nan 8.150 nan 0.000 0.490 42 T N -1.470 113.023 114.554 -0.102 0.000 2.975 42 T HA 0.194 4.544 4.350 -0.000 0.000 0.261 42 T C 0.586 175.305 174.700 0.032 0.000 0.984 42 T CA 0.625 62.669 62.100 -0.094 0.000 0.911 42 T CB -0.445 68.344 68.868 -0.131 0.000 1.127 42 T HN 0.914 nan 8.240 nan 0.000 0.514 43 H N 0.132 119.200 119.070 -0.002 0.000 2.713 43 H HA 0.769 5.327 4.556 0.002 0.000 0.340 43 H C -1.393 173.955 175.328 0.034 0.000 1.271 43 H CA -0.555 55.499 56.048 0.011 0.000 1.306 43 H CB 1.974 31.714 29.762 -0.037 0.000 1.839 43 H HN 0.099 nan 8.280 nan 0.000 0.627 44 T N 0.354 115.065 114.554 0.261 0.000 2.853 44 T HA 0.538 4.887 4.350 -0.000 0.000 0.311 44 T C -1.293 173.639 174.700 0.386 0.000 1.307 44 T CA -0.635 61.623 62.100 0.263 0.000 1.019 44 T CB 1.305 70.253 68.868 0.133 0.000 1.264 44 T HN 0.587 nan 8.240 nan 0.000 0.497 45 I N 1.199 122.034 120.570 0.441 0.000 2.934 45 I HA 0.476 4.646 4.170 -0.000 0.000 0.306 45 I C -0.126 176.151 176.117 0.267 0.000 1.110 45 I CA -1.126 60.395 61.300 0.369 0.000 1.019 45 I CB 2.127 40.234 38.000 0.179 0.000 1.227 45 I HN 0.667 nan 8.210 nan 0.000 0.434 46 c N 4.429 122.982 118.600 -0.078 0.000 2.416 46 c HA 0.242 4.811 4.570 -0.000 0.000 0.355 46 c C 0.270 174.206 174.090 -0.255 0.000 1.211 46 c CA -0.652 55.390 56.329 -0.480 0.000 1.699 46 c CB -1.608 40.447 42.510 -0.758 0.000 2.310 46 c HN 0.785 nan 8.230 nan 0.000 0.539 47 D N 4.090 124.378 120.400 -0.187 0.000 2.384 47 D HA 0.187 4.827 4.640 -0.000 0.000 0.244 47 D C 1.386 177.626 176.300 -0.099 0.000 1.251 47 D CA 0.110 54.055 54.000 -0.092 0.000 0.961 47 D CB 0.372 41.149 40.800 -0.039 0.000 1.116 47 D HN 0.552 nan 8.370 nan 0.000 0.484 48 R N 0.192 120.667 120.500 -0.042 0.000 2.211 48 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 48 R C 1.421 177.730 176.300 0.014 0.000 1.144 48 R CA 1.843 57.934 56.100 -0.015 0.000 0.992 48 R CB -1.602 28.699 30.300 0.001 0.000 0.869 48 R HN 0.670 nan 8.270 nan 0.000 0.462 49 N N -0.830 117.873 118.700 0.005 0.000 2.376 49 N HA 0.044 4.784 4.740 -0.000 0.000 0.279 49 N C -0.275 175.296 175.510 0.101 0.000 1.337 49 N CA 0.373 53.455 53.050 0.054 0.000 0.926 49 N CB 0.207 38.708 38.487 0.024 0.000 1.081 49 N HN 0.459 nan 8.380 nan 0.000 0.472 50 H N -1.449 117.560 119.070 -0.102 0.000 2.790 50 H HA 0.418 4.974 4.556 0.000 0.000 0.232 50 H C -1.001 174.202 175.328 -0.209 0.000 1.313 50 H CA -0.331 55.621 56.048 -0.161 0.000 1.011 50 H CB 0.015 29.727 29.762 -0.083 0.000 2.105 50 H HN 0.260 nan 8.280 nan 0.000 0.580 51 T N -1.606 112.843 114.554 -0.175 0.000 2.926 51 T HA 0.292 4.642 4.350 -0.000 0.000 0.289 51 T C -0.262 174.276 174.700 -0.270 0.000 1.054 51 T CA -0.794 61.205 62.100 -0.169 0.000 1.015 51 T CB 1.491 70.352 68.868 -0.013 0.000 1.167 51 T HN 0.166 nan 8.240 nan 0.000 0.526 52 W N 0.636 121.931 121.300 -0.008 0.000 2.375 52 W HA 0.591 5.249 4.660 -0.003 0.000 0.336 52 W C 0.303 176.826 176.519 0.006 0.000 1.160 52 W CA -0.995 56.344 57.345 -0.011 0.000 1.266 52 W CB 0.417 29.880 29.460 0.004 0.000 1.195 52 W HN 0.387 nan 8.180 nan 0.000 0.599 53 L N 3.123 124.522 121.223 0.293 0.000 2.473 53 L HA 0.121 4.460 4.340 -0.000 0.000 0.265 53 L C -1.626 175.331 176.870 0.146 0.000 1.243 53 L CA -1.596 53.345 54.840 0.168 0.000 0.822 53 L CB -0.396 41.750 42.059 0.146 0.000 1.101 53 L HN 0.080 nan 8.230 nan 0.000 0.507 54 P HA 0.163 nan 4.420 nan 0.000 0.269 54 P C -1.078 176.240 177.300 0.029 0.000 1.215 54 P CA 0.073 63.206 63.100 0.056 0.000 0.780 54 P CB 0.880 32.595 31.700 0.025 0.000 0.898 55 V N 0.648 120.581 119.914 0.033 0.000 2.963 55 V HA 0.481 4.601 4.120 -0.000 0.000 0.272 55 V C -1.318 174.771 176.094 -0.008 0.000 1.559 55 V CA -0.141 62.132 62.300 -0.046 0.000 0.959 55 V CB 1.753 33.535 31.823 -0.070 0.000 1.202 55 V HN 0.811 nan 8.190 nan 0.000 0.447 56 S N 2.884 118.477 115.700 -0.177 0.000 2.632 56 S HA 0.700 5.169 4.470 -0.000 0.000 0.289 56 S C -0.433 173.893 174.600 -0.456 0.000 1.115 56 S CA -0.017 58.094 58.200 -0.149 0.000 0.889 56 S CB 1.929 65.085 63.200 -0.073 0.000 1.116 56 S HN 1.140 nan 8.310 nan 0.000 0.486 57 D N -0.622 119.546 120.400 -0.387 0.000 2.538 57 D HA 0.178 4.817 4.640 -0.000 0.000 0.234 57 D C 0.017 176.115 176.300 -0.337 0.000 1.191 57 D CA -0.266 53.463 54.000 -0.451 0.000 0.828 57 D CB -0.208 40.373 40.800 -0.365 0.000 0.981 57 D HN 0.412 nan 8.370 nan 0.000 0.490 58 D N 0.784 121.005 120.400 -0.298 0.000 2.269 58 D HA -0.025 4.614 4.640 -0.000 0.000 0.208 58 D C 2.056 178.047 176.300 -0.515 0.000 0.963 58 D CA 1.041 54.835 54.000 -0.344 0.000 0.864 58 D CB -0.143 40.527 40.800 -0.217 0.000 0.936 58 D HN 0.414 nan 8.370 nan 0.000 0.505 59 A N -0.240 122.366 122.820 -0.357 0.000 2.125 59 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 59 A C 1.075 178.444 177.584 -0.359 0.000 1.156 59 A CA 0.452 52.324 52.037 -0.276 0.000 0.671 59 A CB -0.213 18.804 19.000 0.029 0.000 0.794 59 A HN 0.275 nan 8.150 nan 0.000 0.459 60 c N -0.433 117.920 118.600 -0.413 0.000 2.303 60 c HA 0.671 5.241 4.570 -0.000 0.000 0.326 60 c C -0.493 173.368 174.090 -0.381 0.000 1.285 60 c CA -0.915 55.245 56.329 -0.281 0.000 1.675 60 c CB -0.963 41.450 42.510 -0.163 0.000 2.289 60 c HN 0.492 nan 8.230 nan 0.000 0.512 61 Y N 0.891 121.144 120.300 -0.078 0.000 2.496 61 Y HA 0.550 5.100 4.550 -0.001 0.000 0.331 61 Y C 0.925 177.012 175.900 0.312 0.000 1.140 61 Y CA -0.869 57.252 58.100 0.035 0.000 1.166 61 Y CB 0.811 39.155 38.460 -0.194 0.000 1.249 61 Y HN 0.509 nan 8.280 nan 0.000 0.479 62 R N 0.933 121.660 120.500 0.379 0.000 2.582 62 R HA 0.098 4.438 4.340 -0.000 0.000 0.271 62 R C -0.281 176.213 176.300 0.323 0.000 1.078 62 R CA -0.651 55.502 56.100 0.088 0.000 1.127 62 R CB 0.460 30.536 30.300 -0.373 0.000 1.038 62 R HN 0.568 nan 8.270 nan 0.000 0.500 63 E N 1.751 122.204 120.200 0.421 0.000 2.376 63 E HA -0.009 4.341 4.350 -0.000 0.000 0.266 63 E C -0.298 176.445 176.600 0.238 0.000 1.009 63 E CA 0.275 56.845 56.400 0.283 0.000 0.902 63 E CB 1.076 30.837 29.700 0.102 0.000 0.972 63 E HN 0.549 nan 8.360 nan 0.000 0.439 64 T N -0.241 114.380 114.554 0.112 0.000 2.907 64 T HA 0.394 4.743 4.350 -0.000 0.000 0.284 64 T C 0.494 175.203 174.700 0.016 0.000 1.004 64 T CA -0.887 61.273 62.100 0.100 0.000 1.063 64 T CB 0.825 69.775 68.868 0.136 0.000 0.992 64 T HN 0.343 nan 8.240 nan 0.000 0.483 65 c N 3.384 121.945 118.600 -0.064 0.000 2.443 65 c HA 0.545 5.115 4.570 -0.000 0.000 0.369 65 c C -1.843 172.328 174.090 0.136 0.000 1.241 65 c CA -0.955 55.227 56.329 -0.245 0.000 2.413 65 c CB 0.107 41.973 42.510 -1.074 0.000 2.451 65 c HN 0.747 nan 8.230 nan 0.000 0.595 66 P HA 0.042 nan 4.420 nan 0.000 0.269 66 P C -0.783 176.901 177.300 0.639 0.000 1.215 66 P CA -0.113 63.209 63.100 0.369 0.000 0.780 66 P CB 0.191 32.068 31.700 0.294 0.000 0.898 67 Y N 2.725 123.281 120.300 0.426 0.000 2.597 67 Y HA 0.205 4.755 4.550 -0.000 0.000 0.336 67 Y C -0.185 175.919 175.900 0.341 0.000 1.216 67 Y CA 0.149 58.527 58.100 0.463 0.000 1.463 67 Y CB -0.017 38.557 38.460 0.190 0.000 1.303 67 Y HN 0.168 nan 8.280 nan 0.000 0.576 68 I N 7.846 128.128 120.570 -0.480 0.000 2.411 68 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 68 I C -0.329 175.278 176.117 -0.850 0.000 1.012 68 I CA -0.830 60.131 61.300 -0.565 0.000 1.119 68 I CB 1.271 39.036 38.000 -0.391 0.000 1.261 68 I HN 0.570 nan 8.210 nan 0.000 0.448 69 R N 3.529 123.618 120.500 -0.685 0.000 2.643 69 R HA 0.149 4.489 4.340 -0.000 0.000 0.270 69 R C -0.676 175.531 176.300 -0.155 0.000 1.061 69 R CA -0.716 55.172 56.100 -0.353 0.000 1.107 69 R CB 0.423 30.657 30.300 -0.111 0.000 0.999 69 R HN 0.429 nan 8.270 nan 0.000 0.460 70 D N 3.892 124.253 120.400 -0.064 0.000 2.533 70 D HA 0.022 4.662 4.640 -0.000 0.000 0.236 70 D C -2.111 174.174 176.300 -0.026 0.000 1.137 70 D CA -0.836 53.147 54.000 -0.028 0.000 0.867 70 D CB 0.118 40.908 40.800 -0.017 0.000 1.170 70 D HN 0.174 nan 8.370 nan 0.000 0.474 71 P HA -0.031 nan 4.420 nan 0.000 0.267 71 P C -0.018 177.233 177.300 -0.082 0.000 1.200 71 P CA -0.631 62.440 63.100 -0.049 0.000 0.772 71 P CB 0.406 32.075 31.700 -0.052 0.000 0.855 72 L N 3.751 124.917 121.223 -0.096 0.000 2.525 72 L HA 0.005 4.345 4.340 -0.000 0.000 0.278 72 L C 0.870 177.619 176.870 -0.201 0.000 1.218 72 L CA 0.736 55.506 54.840 -0.116 0.000 0.878 72 L CB -1.146 40.858 42.059 -0.090 0.000 1.127 72 L HN 0.470 nan 8.230 nan 0.000 0.492 73 N N 2.550 121.092 118.700 -0.263 0.000 2.741 73 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 73 N C 0.197 175.456 175.510 -0.419 0.000 1.112 73 N CA 1.083 53.826 53.050 -0.511 0.000 0.750 73 N CB -1.321 36.570 38.487 -0.993 0.000 1.119 73 N HN 0.921 nan 8.380 nan 0.000 0.561 74 G N -0.731 107.943 108.800 -0.210 0.000 3.195 74 G HA2 0.679 4.638 3.960 -0.000 0.000 0.217 74 G HA3 0.679 4.638 3.960 -0.000 0.000 0.217 74 G C -1.252 173.615 174.900 -0.055 0.000 1.166 74 G CA -0.142 44.891 45.100 -0.111 0.000 0.812 74 G HN 0.141 nan 8.290 nan 0.000 0.617 75 Q N -1.193 118.603 119.800 -0.006 0.000 2.507 75 Q HA 0.511 4.851 4.340 -0.000 0.000 0.242 75 Q C -1.671 174.300 176.000 -0.048 0.000 0.911 75 Q CA -0.629 55.162 55.803 -0.020 0.000 1.019 75 Q CB 1.653 30.376 28.738 -0.025 0.000 1.523 75 Q HN 0.939 nan 8.270 nan 0.000 0.459 76 A N 3.022 125.772 122.820 -0.116 0.000 2.322 76 A HA 0.623 4.942 4.320 -0.000 0.000 0.327 76 A C -0.524 176.886 177.584 -0.290 0.000 1.394 76 A CA -0.436 51.382 52.037 -0.365 0.000 0.921 76 A CB 0.383 19.169 19.000 -0.357 0.000 1.153 76 A HN 0.592 nan 8.150 nan 0.000 0.523 77 V N 0.801 120.533 119.914 -0.303 0.000 2.417 77 V HA 0.690 4.809 4.120 -0.000 0.000 0.291 77 V C -3.003 173.001 176.094 -0.151 0.000 1.024 77 V CA -2.714 59.497 62.300 -0.149 0.000 0.861 77 V CB 1.348 33.118 31.823 -0.088 0.000 0.985 77 V HN 0.539 nan 8.190 nan 0.000 0.436 78 P HA 0.311 nan 4.420 nan 0.000 0.267 78 P C 0.509 177.823 177.300 0.025 0.000 1.209 78 P CA 0.318 63.443 63.100 0.042 0.000 0.763 78 P CB 1.453 33.285 31.700 0.220 0.000 0.816 79 A N 3.971 126.808 122.820 0.029 0.000 1.911 79 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 79 A C 1.635 179.252 177.584 0.055 0.000 1.189 79 A CA 1.181 53.240 52.037 0.036 0.000 0.639 79 A CB -0.702 18.326 19.000 0.047 0.000 0.839 79 A HN 0.396 nan 8.150 nan 0.000 0.449 80 N N -0.746 118.009 118.700 0.091 0.000 2.395 80 N HA 0.214 4.954 4.740 -0.000 0.000 0.175 80 N C 0.976 176.450 175.510 -0.060 0.000 1.029 80 N CA 1.139 54.215 53.050 0.045 0.000 0.897 80 N CB 0.123 38.724 38.487 0.189 0.000 0.991 80 N HN 0.631 nan 8.380 nan 0.000 0.441 81 G N -1.129 107.686 108.800 0.025 0.000 2.248 81 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.252 81 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.252 81 G C 0.638 175.558 174.900 0.033 0.000 1.085 81 G CA 1.086 46.214 45.100 0.047 0.000 0.845 81 G HN 0.610 nan 8.290 nan 0.000 0.494 82 T N -2.562 112.050 114.554 0.098 0.000 3.115 82 T HA 0.474 4.824 4.350 -0.000 0.000 0.256 82 T C 1.407 176.307 174.700 0.334 0.000 0.970 82 T CA 1.140 63.290 62.100 0.085 0.000 1.010 82 T CB 0.324 69.107 68.868 -0.142 0.000 1.151 82 T HN 1.225 nan 8.240 nan 0.000 0.479 83 Y N 1.040 121.421 120.300 0.136 0.000 4.155 83 Y HA -0.206 4.344 4.550 -0.001 0.000 0.345 83 Y C 0.557 176.477 175.900 0.032 0.000 1.140 83 Y CA 0.653 58.825 58.100 0.119 0.000 2.047 83 Y CB -1.522 37.021 38.460 0.139 0.000 0.946 83 Y HN 0.537 nan 8.280 nan 0.000 0.456 84 E N 1.709 122.027 120.200 0.197 0.000 2.418 84 E HA 0.236 4.585 4.350 -0.000 0.000 0.261 84 E C 0.348 176.921 176.600 -0.044 0.000 1.070 84 E CA 0.019 56.451 56.400 0.053 0.000 0.931 84 E CB 0.194 29.899 29.700 0.008 0.000 0.954 84 E HN 0.240 nan 8.360 nan 0.000 0.439 85 F N -0.037 119.860 119.950 -0.088 0.000 2.602 85 F HA 0.311 4.837 4.527 -0.001 0.000 0.367 85 F C 1.329 176.994 175.800 -0.225 0.000 1.126 85 F CA 0.304 58.198 58.000 -0.177 0.000 1.321 85 F CB 0.261 39.143 39.000 -0.196 0.000 1.094 85 F HN 0.592 nan 8.300 nan 0.000 0.594 86 G N 1.703 110.402 108.800 -0.169 0.000 2.491 86 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.203 86 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.203 86 G C -0.349 174.267 174.900 -0.474 0.000 1.052 86 G CA -0.242 44.597 45.100 -0.435 0.000 0.675 86 G HN 0.768 nan 8.290 nan 0.000 0.504 87 Y N 2.816 123.106 120.300 -0.016 0.000 2.403 87 Y HA 0.694 5.244 4.550 -0.001 0.000 0.323 87 Y C 0.814 176.793 175.900 0.131 0.000 1.226 87 Y CA -0.323 57.802 58.100 0.042 0.000 1.235 87 Y CB 0.993 39.472 38.460 0.032 0.000 1.248 87 Y HN 0.473 nan 8.280 nan 0.000 0.489 88 Q N 1.202 121.219 119.800 0.362 0.000 2.486 88 Q HA 0.691 5.031 4.340 -0.000 0.000 0.274 88 Q C -1.561 174.603 176.000 0.273 0.000 1.076 88 Q CA -1.289 54.759 55.803 0.408 0.000 0.872 88 Q CB 2.606 31.635 28.738 0.486 0.000 1.383 88 Q HN 0.772 nan 8.270 nan 0.000 0.478 89 M N 0.397 120.087 119.600 0.150 0.000 2.326 89 M HA 0.495 4.975 4.480 -0.000 0.000 0.306 89 M C -1.582 174.561 176.300 -0.262 0.000 1.054 89 M CA 0.070 55.267 55.300 -0.170 0.000 0.922 89 M CB 1.742 34.007 32.600 -0.558 0.000 1.632 89 M HN 0.867 nan 8.290 nan 0.000 0.436 90 H N 2.701 121.578 119.070 -0.322 0.000 2.472 90 H HA 0.809 5.365 4.556 -0.000 0.000 0.338 90 H C -2.042 173.012 175.328 -0.458 0.000 1.133 90 H CA -0.634 55.278 56.048 -0.227 0.000 1.216 90 H CB 1.024 30.734 29.762 -0.086 0.000 1.497 90 H HN 0.728 nan 8.280 nan 0.000 0.500 91 F N 1.044 120.944 119.950 -0.082 0.000 2.493 91 F HA 0.628 5.154 4.527 -0.000 0.000 0.329 91 F C 0.430 176.196 175.800 -0.057 0.000 1.126 91 F CA -0.488 57.458 58.000 -0.090 0.000 0.937 91 F CB 1.688 40.615 39.000 -0.122 0.000 1.146 91 F HN 0.910 nan 8.300 nan 0.000 0.442 92 I N 1.497 122.126 120.570 0.100 0.000 2.545 92 I HA 0.653 4.822 4.170 -0.000 0.000 0.292 92 I C -0.712 175.437 176.117 0.054 0.000 1.040 92 I CA -1.189 60.149 61.300 0.063 0.000 1.068 92 I CB 1.047 39.064 38.000 0.028 0.000 1.251 92 I HN 0.795 nan 8.210 nan 0.000 0.424 93 c N 5.205 123.839 118.600 0.057 0.000 2.350 93 c HA 0.577 5.147 4.570 -0.000 0.000 0.348 93 c C 0.953 175.084 174.090 0.069 0.000 1.260 93 c CA -0.870 55.489 56.329 0.048 0.000 1.966 93 c CB 0.253 42.811 42.510 0.079 0.000 2.380 93 c HN 0.991 nan 8.230 nan 0.000 0.535 94 N N 1.613 120.333 118.700 0.032 0.000 2.204 94 N HA 0.216 4.956 4.740 -0.000 0.000 0.232 94 N C 0.340 175.961 175.510 0.185 0.000 1.340 94 N CA 0.169 53.260 53.050 0.068 0.000 0.883 94 N CB 0.155 38.632 38.487 -0.016 0.000 1.109 94 N HN 0.850 nan 8.380 nan 0.000 0.470 95 E N -0.794 119.511 120.200 0.174 0.000 2.376 95 E HA 0.418 4.768 4.350 -0.000 0.000 0.266 95 E C 1.122 177.860 176.600 0.229 0.000 1.009 95 E CA -0.147 56.350 56.400 0.162 0.000 0.902 95 E CB -0.715 29.047 29.700 0.103 0.000 0.972 95 E HN 0.812 nan 8.360 nan 0.000 0.439 96 G N 0.754 109.620 108.800 0.111 0.000 2.143 96 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 96 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 96 G C -0.122 174.645 174.900 -0.222 0.000 0.991 96 G CA 0.678 45.749 45.100 -0.049 0.000 0.689 96 G HN 0.784 nan 8.290 nan 0.000 0.522 97 Y N -1.036 119.317 120.300 0.089 0.000 2.581 97 Y HA 0.674 5.224 4.550 -0.000 0.000 0.345 97 Y C -0.001 176.004 175.900 0.176 0.000 1.036 97 Y CA -1.291 56.876 58.100 0.111 0.000 1.042 97 Y CB 1.757 40.233 38.460 0.027 0.000 1.289 97 Y HN 0.457 nan 8.280 nan 0.000 0.471 98 Y N 0.310 120.698 120.300 0.147 0.000 2.524 98 Y HA 0.717 5.267 4.550 -0.000 0.000 0.347 98 Y C -1.624 174.310 175.900 0.057 0.000 1.005 98 Y CA -1.876 56.269 58.100 0.074 0.000 1.025 98 Y CB 0.907 39.385 38.460 0.030 0.000 1.275 98 Y HN 0.665 nan 8.280 nan 0.000 0.460 99 L N 5.031 126.263 121.223 0.015 0.000 2.395 99 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 99 L C -0.659 176.146 176.870 -0.107 0.000 1.133 99 L CA -0.921 53.862 54.840 -0.094 0.000 0.812 99 L CB 0.756 42.799 42.059 -0.027 0.000 1.125 99 L HN 0.812 nan 8.230 nan 0.000 0.452 100 I N 2.012 122.478 120.570 -0.175 0.000 2.410 100 I HA 0.809 4.979 4.170 -0.000 0.000 0.286 100 I C 0.057 176.095 176.117 -0.132 0.000 1.009 100 I CA -0.119 61.112 61.300 -0.114 0.000 1.111 100 I CB 1.422 39.346 38.000 -0.126 0.000 1.262 100 I HN 0.755 nan 8.210 nan 0.000 0.443 101 G N 3.781 112.523 108.800 -0.097 0.000 2.884 101 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.261 101 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.261 101 G C -0.284 174.518 174.900 -0.164 0.000 1.025 101 G CA -0.130 44.900 45.100 -0.117 0.000 1.228 101 G HN 1.221 nan 8.290 nan 0.000 0.558 102 E N -0.689 119.438 120.200 -0.121 0.000 6.253 102 E HA -0.172 4.178 4.350 -0.000 0.000 0.182 102 E C 1.066 177.585 176.600 -0.134 0.000 1.242 102 E CA 0.842 57.164 56.400 -0.131 0.000 1.417 102 E CB -0.699 28.902 29.700 -0.165 0.000 0.969 102 E HN 1.073 nan 8.360 nan 0.000 0.317 103 E N 2.411 122.588 120.200 -0.038 0.000 2.511 103 E HA 0.129 4.479 4.350 -0.000 0.000 0.196 103 E C 0.588 177.292 176.600 0.173 0.000 1.066 103 E CA 0.362 56.803 56.400 0.069 0.000 0.871 103 E CB 0.562 30.302 29.700 0.067 0.000 0.863 103 E HN 0.445 nan 8.360 nan 0.000 0.520 104 I N 1.348 121.956 120.570 0.064 0.000 2.619 104 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 104 I C -1.183 174.866 176.117 -0.114 0.000 1.100 104 I CA -0.967 60.352 61.300 0.031 0.000 1.043 104 I CB 2.169 40.159 38.000 -0.016 0.000 1.239 104 I HN 0.073 nan 8.210 nan 0.000 0.420 105 L N 6.489 127.692 121.223 -0.034 0.000 2.365 105 L HA 0.508 4.848 4.340 -0.000 0.000 0.273 105 L C -1.144 175.816 176.870 0.150 0.000 1.000 105 L CA -0.685 54.120 54.840 -0.058 0.000 0.819 105 L CB 1.936 43.996 42.059 0.002 0.000 1.284 105 L HN 0.449 nan 8.230 nan 0.000 0.418 106 Y N 0.964 121.453 120.300 0.314 0.000 2.320 106 Y HA 0.187 4.737 4.550 -0.000 0.000 0.324 106 Y C 0.505 176.603 175.900 0.331 0.000 1.190 106 Y CA -0.664 57.609 58.100 0.287 0.000 1.215 106 Y CB 1.616 40.160 38.460 0.140 0.000 1.221 106 Y HN 0.474 nan 8.280 nan 0.000 0.486 107 c N 4.875 123.614 118.600 0.231 0.000 2.116 107 c HA 0.340 4.910 4.570 -0.000 0.000 0.367 107 c C -0.131 173.895 174.090 -0.107 0.000 1.039 107 c CA -0.518 55.608 56.329 -0.339 0.000 1.465 107 c CB -2.167 39.888 42.510 -0.757 0.000 1.783 107 c HN 0.815 nan 8.230 nan 0.000 0.470 108 E N 2.255 122.432 120.200 -0.038 0.000 2.283 108 E HA 0.413 4.763 4.350 -0.000 0.000 0.267 108 E C -0.821 175.735 176.600 -0.073 0.000 1.045 108 E CA -0.673 55.720 56.400 -0.011 0.000 0.884 108 E CB 1.316 31.032 29.700 0.027 0.000 1.106 108 E HN 0.542 nan 8.360 nan 0.000 0.408 109 L N 2.684 123.839 121.223 -0.114 0.000 2.257 109 L HA 0.254 4.594 4.340 -0.000 0.000 0.290 109 L C -1.201 175.551 176.870 -0.198 0.000 1.044 109 L CA -0.396 54.276 54.840 -0.282 0.000 0.810 109 L CB 0.338 41.996 42.059 -0.668 0.000 1.193 109 L HN 0.232 nan 8.230 nan 0.000 0.425 110 K N 4.986 125.290 120.400 -0.160 0.000 2.464 110 K HA 0.666 4.985 4.320 -0.000 0.000 0.252 110 K C 0.586 177.121 176.600 -0.108 0.000 1.000 110 K CA 0.216 56.439 56.287 -0.107 0.000 0.951 110 K CB 0.959 33.420 32.500 -0.064 0.000 1.183 110 K HN 0.877 nan 8.250 nan 0.000 0.445 111 G N 2.472 111.209 108.800 -0.106 0.000 2.609 111 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.288 111 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.288 111 G C 0.619 175.450 174.900 -0.114 0.000 1.211 111 G CA 0.388 45.436 45.100 -0.087 0.000 0.963 111 G HN 0.407 nan 8.290 nan 0.000 0.541 112 S N -0.173 115.471 115.700 -0.094 0.000 2.559 112 S HA 0.528 4.997 4.470 -0.000 0.000 0.226 112 S C 0.274 174.806 174.600 -0.113 0.000 1.000 112 S CA 0.651 58.796 58.200 -0.092 0.000 0.948 112 S CB 1.159 64.336 63.200 -0.039 0.000 0.870 112 S HN 0.850 nan 8.310 nan 0.000 0.497 113 V N 1.925 121.767 119.914 -0.121 0.000 2.581 113 V HA 0.774 4.894 4.120 -0.000 0.000 0.303 113 V C -0.099 175.903 176.094 -0.153 0.000 1.041 113 V CA -1.155 61.077 62.300 -0.114 0.000 0.907 113 V CB 1.439 33.217 31.823 -0.076 0.000 0.994 113 V HN 0.291 nan 8.190 nan 0.000 0.442 114 A N 6.168 128.901 122.820 -0.144 0.000 2.260 114 A HA 0.876 5.196 4.320 -0.000 0.000 0.308 114 A C -0.389 177.081 177.584 -0.190 0.000 1.254 114 A CA -0.386 51.555 52.037 -0.159 0.000 0.874 114 A CB 0.202 19.155 19.000 -0.078 0.000 1.153 114 A HN 0.973 nan 8.150 nan 0.000 0.527 115 I N -2.433 118.013 120.570 -0.207 0.000 3.145 115 I HA 0.741 4.911 4.170 -0.000 0.000 0.313 115 I C -1.127 174.845 176.117 -0.241 0.000 1.122 115 I CA -1.574 59.609 61.300 -0.195 0.000 0.987 115 I CB 1.659 39.627 38.000 -0.053 0.000 1.236 115 I HN 0.654 nan 8.210 nan 0.000 0.453 116 W N 1.399 122.708 121.300 0.016 0.000 2.315 116 W HA 0.402 5.062 4.660 0.000 0.000 0.316 116 W C 1.057 177.587 176.519 0.018 0.000 1.211 116 W CA -0.641 56.714 57.345 0.016 0.000 1.201 116 W CB 1.658 31.117 29.460 -0.000 0.000 1.184 116 W HN 0.616 nan 8.180 nan 0.000 0.544 117 S N 1.981 117.877 115.700 0.327 0.000 2.859 117 S HA 0.553 5.022 4.470 -0.000 0.000 0.245 117 S C 0.277 174.943 174.600 0.109 0.000 1.008 117 S CA 0.012 58.324 58.200 0.187 0.000 1.089 117 S CB -0.562 62.767 63.200 0.216 0.000 0.798 117 S HN 0.770 nan 8.310 nan 0.000 0.477 118 G N 0.349 109.216 108.800 0.113 0.000 2.328 118 G HA2 0.293 4.253 3.960 -0.000 0.000 0.299 118 G HA3 0.293 4.253 3.960 -0.000 0.000 0.299 118 G C -1.859 173.028 174.900 -0.021 0.000 1.435 118 G CA -1.168 43.942 45.100 0.016 0.000 0.865 118 G HN 0.269 nan 8.290 nan 0.000 0.601 119 K N 0.893 121.246 120.400 -0.079 0.000 2.234 119 K HA 0.537 4.857 4.320 -0.000 0.000 0.282 119 K C -2.108 174.347 176.600 -0.240 0.000 1.039 119 K CA -1.491 54.724 56.287 -0.121 0.000 0.928 119 K CB 0.867 33.307 32.500 -0.101 0.000 1.039 119 K HN 0.175 nan 8.250 nan 0.000 0.470 120 P HA 0.013 nan 4.420 nan 0.000 0.265 120 P C -2.506 174.469 177.300 -0.542 0.000 1.187 120 P CA -0.718 62.064 63.100 -0.529 0.000 0.766 120 P CB 0.041 31.539 31.700 -0.336 0.000 0.820 121 P HA 0.234 nan 4.420 nan 0.000 0.275 121 P C -0.398 176.681 177.300 -0.369 0.000 1.266 121 P CA -0.068 62.716 63.100 -0.527 0.000 0.793 121 P CB 0.512 31.853 31.700 -0.599 0.000 1.074 122 I N -0.126 120.283 120.570 -0.267 0.000 2.525 122 I HA 0.219 4.389 4.170 -0.000 0.000 0.301 122 I C -0.280 175.711 176.117 -0.211 0.000 0.992 122 I CA -0.540 60.633 61.300 -0.211 0.000 1.162 122 I CB 1.418 39.309 38.000 -0.180 0.000 1.332 122 I HN 0.240 nan 8.210 nan 0.000 0.458 123 c N 4.585 123.081 118.600 -0.173 0.000 2.239 123 c HA 0.391 4.961 4.570 -0.000 0.000 0.323 123 c C 0.570 174.613 174.090 -0.079 0.000 1.205 123 c CA -0.407 55.833 56.329 -0.148 0.000 1.584 123 c CB 0.131 42.551 42.510 -0.150 0.000 2.201 123 c HN 0.656 nan 8.230 nan 0.000 0.475 124 E N 1.500 121.557 120.200 -0.238 0.000 2.250 124 E HA 0.537 4.887 4.350 -0.000 0.000 0.269 124 E C 0.816 177.464 176.600 0.081 0.000 1.018 124 E CA -0.149 56.119 56.400 -0.219 0.000 0.873 124 E CB 0.871 30.143 29.700 -0.713 0.000 1.134 124 E HN 0.543 nan 8.360 nan 0.000 0.403 125 K N 1.705 122.149 120.400 0.072 0.000 2.487 125 K HA 0.298 4.618 4.320 -0.000 0.000 0.192 125 K C 0.650 177.140 176.600 -0.183 0.000 1.027 125 K CA 0.714 56.861 56.287 -0.234 0.000 1.054 125 K CB -1.007 31.427 32.500 -0.109 0.000 0.824 125 K HN 0.482 nan 8.250 nan 0.000 0.510 126 V N 0.000 120.007 119.914 0.156 0.000 2.409 126 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 126 V CA 0.000 62.333 62.300 0.054 0.000 1.235 126 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556