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 3duk_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXSVKVSVDD IDGITEVLNV YXNAAESGTG EEXSAAFHKD ATIFGYVGDK DATA SEQUENCE LAFNGPIKDL YDWHNSNGPA KNVQSRITNI DIVGTVAHAR VEAENWTNFK DATA SEQUENCE FSDLFLLLKL DGKWTIVNKV FHLHA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 V N 1.092 121.032 119.914 0.044 0.000 3.621 3 V HA 0.502 4.622 4.120 0.000 0.000 0.285 3 V C 0.767 176.893 176.094 0.053 0.000 1.346 3 V CA 0.316 62.650 62.300 0.057 0.000 1.104 3 V CB -0.744 31.109 31.823 0.050 0.000 0.913 3 V HN 0.787 nan 8.190 nan 0.000 0.432 4 K N 1.703 122.129 120.400 0.042 0.000 2.491 4 K HA 0.157 4.477 4.320 0.000 0.000 0.279 4 K C -0.293 176.333 176.600 0.043 0.000 1.026 4 K CA 0.060 56.369 56.287 0.036 0.000 1.070 4 K CB 0.700 33.218 32.500 0.029 0.000 0.887 4 K HN 0.341 nan 8.250 nan 0.000 0.481 5 V N 4.840 124.774 119.914 0.033 0.000 2.508 5 V HA 0.063 4.183 4.120 0.000 0.000 0.281 5 V C 0.220 176.330 176.094 0.025 0.000 1.041 5 V CA -0.137 62.181 62.300 0.029 0.000 1.016 5 V CB 0.825 32.655 31.823 0.012 0.000 0.984 5 V HN 0.933 nan 8.190 nan 0.000 0.478 6 S N 3.563 119.283 115.700 0.033 0.000 2.568 6 S HA 0.503 4.973 4.470 0.000 0.000 0.302 6 S C 0.605 175.214 174.600 0.015 0.000 1.082 6 S CA -0.761 57.457 58.200 0.029 0.000 1.009 6 S CB 1.809 65.037 63.200 0.048 0.000 1.069 6 S HN 0.235 nan 8.310 nan 0.000 0.500 7 V N 1.283 121.202 119.914 0.009 0.000 2.594 7 V HA -0.142 3.978 4.120 0.000 0.000 0.253 7 V C 2.349 178.446 176.094 0.005 0.000 1.069 7 V CA 2.399 64.698 62.300 -0.001 0.000 1.082 7 V CB -1.067 30.756 31.823 0.001 0.000 0.680 7 V HN 1.047 nan 8.190 nan 0.000 0.469 8 D N 0.201 120.618 120.400 0.027 0.000 2.097 8 D HA -0.189 4.451 4.640 0.000 0.000 0.195 8 D C 1.844 178.189 176.300 0.073 0.000 0.989 8 D CA 1.490 55.519 54.000 0.048 0.000 0.827 8 D CB -0.104 40.734 40.800 0.062 0.000 0.966 8 D HN 0.366 nan 8.370 nan 0.000 0.456 9 D N -0.306 120.152 120.400 0.097 0.000 2.117 9 D HA -0.089 4.551 4.640 0.000 0.000 0.198 9 D C 2.329 178.545 176.300 -0.139 0.000 0.982 9 D CA 0.457 54.533 54.000 0.127 0.000 0.828 9 D CB -0.272 40.650 40.800 0.203 0.000 0.967 9 D HN 0.344 nan 8.370 nan 0.000 0.464 10 I N 1.306 121.806 120.570 -0.118 0.000 2.151 10 I HA -0.295 3.875 4.170 0.000 0.000 0.243 10 I C 1.869 177.897 176.117 -0.147 0.000 1.080 10 I CA 1.267 62.472 61.300 -0.158 0.000 1.339 10 I CB -0.130 37.816 38.000 -0.090 0.000 1.039 10 I HN -0.092 nan 8.210 nan 0.000 0.409 11 D N 0.667 121.020 120.400 -0.078 0.000 2.144 11 D HA -0.109 4.531 4.640 0.000 0.000 0.200 11 D C 2.184 178.453 176.300 -0.052 0.000 0.978 11 D CA 1.470 55.438 54.000 -0.053 0.000 0.833 11 D CB -0.561 40.229 40.800 -0.016 0.000 0.961 11 D HN 0.404 nan 8.370 nan 0.000 0.470 12 G N 0.858 109.645 108.800 -0.022 0.000 2.446 12 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 12 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 12 G C 1.799 176.663 174.900 -0.060 0.000 1.168 12 G CA 0.410 45.547 45.100 0.062 0.000 0.771 12 G HN 0.267 nan 8.290 nan 0.000 0.551 13 I N 0.638 121.015 120.570 -0.322 0.000 2.252 13 I HA -0.149 4.021 4.170 0.000 0.000 0.245 13 I C 2.996 178.968 176.117 -0.242 0.000 1.102 13 I CA 1.394 62.459 61.300 -0.392 0.000 1.385 13 I CB -0.492 37.127 38.000 -0.634 0.000 1.064 13 I HN 0.090 nan 8.210 nan 0.000 0.414 14 T N -0.069 114.369 114.554 -0.194 0.000 2.737 14 T HA -0.273 4.077 4.350 0.000 0.000 0.269 14 T C 1.805 176.444 174.700 -0.101 0.000 1.040 14 T CA 1.728 63.748 62.100 -0.134 0.000 1.142 14 T CB -0.261 68.549 68.868 -0.097 0.000 0.861 14 T HN 0.437 nan 8.240 nan 0.000 0.456 15 E N 0.016 120.169 120.200 -0.079 0.000 2.072 15 E HA -0.096 4.254 4.350 0.000 0.000 0.191 15 E C 2.267 178.835 176.600 -0.054 0.000 0.985 15 E CA 0.869 57.241 56.400 -0.047 0.000 0.801 15 E CB -0.133 29.557 29.700 -0.017 0.000 0.750 15 E HN 0.289 nan 8.360 nan 0.000 0.452 16 V N 0.793 120.663 119.914 -0.073 0.000 2.548 16 V HA -0.145 3.975 4.120 0.000 0.000 0.249 16 V C 2.079 178.078 176.094 -0.158 0.000 1.055 16 V CA 1.149 63.390 62.300 -0.098 0.000 1.065 16 V CB -0.173 31.595 31.823 -0.092 0.000 0.681 16 V HN 0.312 nan 8.190 nan 0.000 0.462 17 L N 0.379 121.485 121.223 -0.196 0.000 2.275 17 L HA -0.084 4.256 4.340 0.000 0.000 0.215 17 L C 2.325 179.164 176.870 -0.052 0.000 1.119 17 L CA 1.188 55.903 54.840 -0.207 0.000 0.790 17 L CB -0.707 41.202 42.059 -0.250 0.000 0.919 17 L HN 0.376 nan 8.230 nan 0.000 0.443 18 N N -0.214 118.453 118.700 -0.054 0.000 2.216 18 N HA -0.111 4.629 4.740 0.000 0.000 0.183 18 N C 1.900 177.398 175.510 -0.020 0.000 1.017 18 N CA 0.955 53.986 53.050 -0.032 0.000 0.861 18 N CB -0.300 38.165 38.487 -0.036 0.000 0.986 18 N HN 0.050 nan 8.380 nan 0.000 0.428 19 V N 0.660 120.565 119.914 -0.014 0.000 2.469 19 V HA -0.194 3.926 4.120 0.000 0.000 0.251 19 V C 1.231 177.357 176.094 0.054 0.000 1.064 19 V CA 1.108 63.413 62.300 0.008 0.000 1.066 19 V CB -0.679 31.148 31.823 0.006 0.000 0.667 19 V HN 0.312 nan 8.190 nan 0.000 0.461 23 A N 1.302 124.051 122.820 -0.119 0.000 1.933 23 A HA 0.216 4.536 4.320 0.000 0.000 0.218 23 A C 2.217 179.724 177.584 -0.129 0.000 1.175 23 A CA 2.357 54.355 52.037 -0.066 0.000 0.628 23 A CB -0.725 18.263 19.000 -0.021 0.000 0.814 23 A HN 0.347 nan 8.150 nan 0.000 0.444 24 A N -0.382 122.189 122.820 -0.415 0.000 1.940 24 A HA -0.209 4.111 4.320 0.000 0.000 0.219 24 A C 2.040 179.361 177.584 -0.438 0.000 1.176 24 A CA 1.883 53.515 52.037 -0.676 0.000 0.631 24 A CB -0.418 17.850 19.000 -1.220 0.000 0.814 24 A HN 0.698 nan 8.150 nan 0.000 0.446 25 E N -1.423 118.581 120.200 -0.327 0.000 2.250 25 E HA -0.002 4.348 4.350 0.000 0.000 0.192 25 E C 1.199 177.725 176.600 -0.123 0.000 0.986 25 E CA 1.083 57.342 56.400 -0.235 0.000 0.849 25 E CB 0.236 29.820 29.700 -0.194 0.000 0.797 25 E HN 0.530 nan 8.360 nan 0.000 0.482 26 S N -1.095 114.560 115.700 -0.074 0.000 2.658 26 S HA 0.257 4.727 4.470 0.000 0.000 0.277 26 S C 0.440 175.036 174.600 -0.007 0.000 1.078 26 S CA -0.040 58.133 58.200 -0.044 0.000 1.124 26 S CB 1.304 64.477 63.200 -0.046 0.000 1.016 26 S HN 0.286 nan 8.310 nan 0.000 0.543 27 G N 2.148 110.975 108.800 0.045 0.000 2.535 27 G HA2 0.511 4.471 3.960 0.000 0.000 0.303 27 G HA3 0.511 4.471 3.960 0.000 0.000 0.303 27 G C 0.085 175.078 174.900 0.156 0.000 1.237 27 G CA -0.033 45.112 45.100 0.076 0.000 0.986 27 G HN 0.300 nan 8.290 nan 0.000 0.494 28 T N -3.096 111.525 114.554 0.112 0.000 2.810 28 T HA 0.460 4.811 4.350 0.000 0.000 0.277 28 T C 1.744 176.613 174.700 0.283 0.000 0.973 28 T CA 0.412 62.585 62.100 0.122 0.000 0.949 28 T CB 1.197 70.093 68.868 0.046 0.000 1.075 28 T HN 0.685 nan 8.240 nan 0.000 0.537 29 G N -0.533 108.444 108.800 0.295 0.000 2.422 29 G HA2 0.000 3.960 3.960 0.000 0.000 0.218 29 G HA3 0.000 3.960 3.960 0.000 0.000 0.218 29 G C 1.697 176.590 174.900 -0.012 0.000 1.140 29 G CA 1.063 46.353 45.100 0.317 0.000 0.775 29 G HN 1.039 nan 8.290 nan 0.000 0.545 30 E N 1.049 121.228 120.200 -0.035 0.000 2.110 30 E HA -0.005 4.345 4.350 0.000 0.000 0.193 30 E C 1.406 177.942 176.600 -0.106 0.000 0.988 30 E CA 1.223 57.546 56.400 -0.129 0.000 0.804 30 E CB -0.385 29.284 29.700 -0.052 0.000 0.745 30 E HN 0.721 nan 8.360 nan 0.000 0.458 34 A N 1.571 124.444 122.820 0.088 0.000 2.125 34 A HA 0.621 4.941 4.320 0.000 0.000 0.219 34 A C 2.052 179.689 177.584 0.088 0.000 1.156 34 A CA 1.419 53.498 52.037 0.069 0.000 0.671 34 A CB -0.848 18.172 19.000 0.033 0.000 0.794 34 A HN 1.375 nan 8.150 nan 0.000 0.459 35 A N -1.730 121.171 122.820 0.136 0.000 2.275 35 A HA 0.545 4.866 4.320 0.000 0.000 0.212 35 A C 0.099 177.516 177.584 -0.279 0.000 1.201 35 A CA -0.090 51.891 52.037 -0.094 0.000 0.843 35 A CB -0.079 18.802 19.000 -0.197 0.000 0.873 35 A HN 0.302 nan 8.150 nan 0.000 0.492 36 F N -0.856 119.176 119.950 0.137 0.000 2.546 36 F HA 0.371 4.899 4.527 0.000 0.000 0.320 36 F C 0.728 176.635 175.800 0.179 0.000 1.076 36 F CA -1.076 57.036 58.000 0.186 0.000 0.928 36 F CB 0.826 39.995 39.000 0.282 0.000 1.189 36 F HN 0.170 nan 8.300 nan 0.000 0.465 37 H N 1.858 121.091 119.070 0.271 0.000 2.913 37 H HA 0.080 4.636 4.556 0.000 0.000 0.365 37 H C 1.076 176.528 175.328 0.206 0.000 1.155 37 H CA 0.924 57.084 56.048 0.187 0.000 1.417 37 H CB 1.194 31.045 29.762 0.149 0.000 1.386 37 H HN 0.832 nan 8.280 nan 0.000 0.614 38 K N 2.791 123.076 120.400 -0.192 0.000 2.103 38 K HA -0.122 4.198 4.320 0.000 0.000 0.207 38 K C 0.980 177.701 176.600 0.202 0.000 1.048 38 K CA 1.968 58.259 56.287 0.007 0.000 0.930 38 K CB -0.025 32.408 32.500 -0.112 0.000 0.716 38 K HN 0.683 nan 8.250 nan 0.000 0.444 39 D N -0.145 120.514 120.400 0.431 0.000 2.587 39 D HA 0.373 5.013 4.640 0.000 0.000 0.233 39 D C 0.050 176.504 176.300 0.256 0.000 1.213 39 D CA 0.188 54.371 54.000 0.305 0.000 0.827 39 D CB 0.005 40.965 40.800 0.268 0.000 1.006 39 D HN 0.570 nan 8.370 nan 0.000 0.490 40 A N 0.732 123.725 122.820 0.289 0.000 2.386 40 A HA 0.499 4.819 4.320 0.000 0.000 0.246 40 A C 0.952 178.609 177.584 0.122 0.000 1.089 40 A CA -0.012 52.173 52.037 0.246 0.000 0.790 40 A CB 0.351 19.583 19.000 0.387 0.000 1.042 40 A HN 0.229 nan 8.150 nan 0.000 0.497 41 T N -1.623 112.999 114.554 0.114 0.000 2.864 41 T HA 0.722 5.072 4.350 0.000 0.000 0.289 41 T C -0.513 174.190 174.700 0.005 0.000 1.082 41 T CA -0.508 61.615 62.100 0.038 0.000 1.009 41 T CB 1.323 70.276 68.868 0.141 0.000 1.234 41 T HN 1.261 nan 8.240 nan 0.000 0.526 42 I N 0.460 120.960 120.570 -0.117 0.000 2.710 42 I HA 0.621 4.791 4.170 0.000 0.000 0.290 42 I C -2.197 173.768 176.117 -0.254 0.000 1.318 42 I CA -1.101 60.135 61.300 -0.106 0.000 1.045 42 I CB 1.377 39.250 38.000 -0.212 0.000 1.307 42 I HN 0.707 nan 8.210 nan 0.000 0.424 43 F N 5.128 125.013 119.950 -0.108 0.000 2.551 43 F HA 0.933 5.461 4.527 0.000 0.000 0.316 43 F C 0.467 176.039 175.800 -0.380 0.000 1.089 43 F CA -0.581 57.320 58.000 -0.165 0.000 0.915 43 F CB 2.392 41.291 39.000 -0.167 0.000 1.186 43 F HN 0.523 nan 8.300 nan 0.000 0.456 44 G N 1.308 109.916 108.800 -0.320 0.000 2.473 44 G HA2 0.382 4.342 3.960 0.000 0.000 0.298 44 G HA3 0.382 4.342 3.960 0.000 0.000 0.298 44 G C -2.492 172.107 174.900 -0.501 0.000 1.575 44 G CA -0.787 43.776 45.100 -0.896 0.000 0.846 44 G HN 0.348 nan 8.290 nan 0.000 0.585 45 Y N 0.128 120.200 120.300 -0.380 0.000 2.310 45 Y HA 0.514 5.065 4.550 0.000 0.000 0.326 45 Y C 0.542 176.417 175.900 -0.043 0.000 1.151 45 Y CA -0.375 57.642 58.100 -0.138 0.000 1.195 45 Y CB 2.284 40.681 38.460 -0.106 0.000 1.210 45 Y HN 0.312 nan 8.280 nan 0.000 0.483 46 V N 4.194 124.208 119.914 0.166 0.000 2.284 46 V HA 0.578 4.698 4.120 0.000 0.000 0.274 46 V C 0.531 176.683 176.094 0.097 0.000 1.023 46 V CA 0.009 62.376 62.300 0.112 0.000 0.808 46 V CB 0.180 32.042 31.823 0.066 0.000 1.035 46 V HN 1.138 nan 8.190 nan 0.000 0.445 47 G N 4.770 113.613 108.800 0.072 0.000 2.514 47 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 47 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 47 G C 0.345 175.280 174.900 0.059 0.000 1.150 47 G CA 0.476 45.604 45.100 0.047 0.000 0.959 47 G HN 0.524 nan 8.290 nan 0.000 0.556 48 D N 1.115 121.552 120.400 0.062 0.000 2.333 48 D HA 0.104 4.744 4.640 0.000 0.000 0.208 48 D C 1.258 177.696 176.300 0.231 0.000 0.984 48 D CA 0.759 54.797 54.000 0.064 0.000 0.873 48 D CB 0.225 41.040 40.800 0.026 0.000 0.935 48 D HN 0.492 nan 8.370 nan 0.000 0.521 49 K N 0.952 121.471 120.400 0.199 0.000 2.174 49 K HA 0.383 4.703 4.320 0.000 0.000 0.275 49 K C -0.199 176.448 176.600 0.078 0.000 1.015 49 K CA -0.271 56.093 56.287 0.130 0.000 0.933 49 K CB 1.122 33.639 32.500 0.029 0.000 1.025 49 K HN -0.087 nan 8.250 nan 0.000 0.463 50 L N 4.003 125.118 121.223 -0.180 0.000 2.399 50 L HA 0.362 4.702 4.340 0.000 0.000 0.257 50 L C 1.272 177.953 176.870 -0.316 0.000 1.236 50 L CA 0.489 55.011 54.840 -0.529 0.000 1.144 50 L CB -0.808 40.891 42.059 -0.600 0.000 1.379 50 L HN 0.956 nan 8.230 nan 0.000 0.414 51 A N 1.448 124.113 122.820 -0.259 0.000 2.076 51 A HA 0.190 4.510 4.320 0.000 0.000 0.220 51 A C 0.705 177.860 177.584 -0.714 0.000 1.160 51 A CA 1.109 52.896 52.037 -0.416 0.000 0.653 51 A CB -0.319 18.437 19.000 -0.406 0.000 0.801 51 A HN 0.855 nan 8.150 nan 0.000 0.455 52 F N 0.259 120.050 119.950 -0.265 0.000 2.460 52 F HA 0.373 4.901 4.527 0.000 0.000 0.341 52 F C 0.248 175.773 175.800 -0.458 0.000 1.130 52 F CA -1.106 56.706 58.000 -0.314 0.000 0.962 52 F CB 1.416 40.278 39.000 -0.231 0.000 1.171 52 F HN 0.252 nan 8.300 nan 0.000 0.436 53 N N 1.419 119.863 118.700 -0.426 0.000 2.517 53 N HA 0.479 5.219 4.740 0.000 0.000 0.285 53 N C 0.441 175.402 175.510 -0.915 0.000 1.528 53 N CA 0.074 52.752 53.050 -0.621 0.000 0.892 53 N CB 0.980 39.320 38.487 -0.245 0.000 1.356 53 N HN 0.762 nan 8.380 nan 0.000 0.495 54 G N 0.448 108.546 108.800 -1.171 0.000 2.650 54 G HA2 -0.098 3.862 3.960 0.000 0.000 0.193 54 G HA3 -0.098 3.862 3.960 0.000 0.000 0.193 54 G C -2.712 171.971 174.900 -0.361 0.000 2.403 54 G CA -0.556 44.090 45.100 -0.757 0.000 1.493 54 G HN 0.327 nan 8.290 nan 0.000 0.459 55 P HA 0.312 nan 4.420 nan 0.000 0.261 55 P C 0.675 177.872 177.300 -0.172 0.000 1.183 55 P CA 0.055 63.069 63.100 -0.144 0.000 0.761 55 P CB 0.796 32.430 31.700 -0.110 0.000 0.785 56 I N 4.382 124.838 120.570 -0.191 0.000 2.830 56 I HA -0.134 4.037 4.170 0.000 0.000 0.263 56 I C 1.984 177.762 176.117 -0.565 0.000 1.230 56 I CA 1.202 62.273 61.300 -0.383 0.000 1.480 56 I CB -0.449 37.340 38.000 -0.353 0.000 1.095 56 I HN 0.264 nan 8.210 nan 0.000 0.455 57 K N 0.483 120.733 120.400 -0.251 0.000 2.113 57 K HA -0.246 4.074 4.320 0.000 0.000 0.208 57 K C 1.436 177.979 176.600 -0.095 0.000 1.047 57 K CA 2.018 58.242 56.287 -0.104 0.000 0.928 57 K CB -0.172 32.334 32.500 0.010 0.000 0.716 57 K HN 0.318 nan 8.250 nan 0.000 0.446 58 D N 0.876 121.229 120.400 -0.078 0.000 2.218 58 D HA -0.157 4.483 4.640 0.000 0.000 0.204 58 D C 1.798 178.221 176.300 0.206 0.000 0.976 58 D CA 0.602 54.624 54.000 0.037 0.000 0.853 58 D CB -0.114 40.670 40.800 -0.025 0.000 0.939 58 D HN 0.186 nan 8.370 nan 0.000 0.481 59 L N 0.161 121.382 121.223 -0.002 0.000 2.027 59 L HA -0.184 4.156 4.340 0.000 0.000 0.206 59 L C 1.889 178.864 176.870 0.175 0.000 1.074 59 L CA 1.641 56.460 54.840 -0.035 0.000 0.745 59 L CB -0.844 40.936 42.059 -0.465 0.000 0.898 59 L HN -0.031 nan 8.230 nan 0.000 0.433 60 Y N -0.116 120.284 120.300 0.167 0.000 2.242 60 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 60 Y C 2.450 178.485 175.900 0.226 0.000 1.137 60 Y CA 0.858 59.074 58.100 0.192 0.000 1.181 60 Y CB -1.217 37.308 38.460 0.109 0.000 0.989 60 Y HN 0.277 nan 8.280 nan 0.000 0.527 61 D N -1.308 119.285 120.400 0.323 0.000 2.144 61 D HA -0.185 4.455 4.640 0.000 0.000 0.200 61 D C 1.923 178.380 176.300 0.262 0.000 0.978 61 D CA 1.000 55.142 54.000 0.237 0.000 0.833 61 D CB -0.753 40.147 40.800 0.167 0.000 0.961 61 D HN 0.512 nan 8.370 nan 0.000 0.470 62 W N 0.835 122.236 121.300 0.167 0.000 2.436 62 W HA -0.145 4.515 4.660 0.000 0.000 0.284 62 W C 2.144 178.800 176.519 0.228 0.000 1.225 62 W CA 1.130 58.582 57.345 0.178 0.000 1.271 62 W CB -0.267 29.339 29.460 0.243 0.000 1.114 62 W HN 0.059 nan 8.180 nan 0.000 0.559 63 H N -0.145 119.055 119.070 0.216 0.000 2.529 63 H HA 0.032 4.588 4.556 0.000 0.000 0.277 63 H C 1.750 177.067 175.328 -0.019 0.000 0.999 63 H CA 1.663 57.745 56.048 0.057 0.000 1.256 63 H CB -0.305 29.655 29.762 0.330 0.000 1.402 63 H HN 0.025 nan 8.280 nan 0.000 0.566 64 N N -0.345 118.341 118.700 -0.024 0.000 2.220 64 N HA -0.036 4.704 4.740 0.000 0.000 0.182 64 N C 2.228 177.660 175.510 -0.130 0.000 1.023 64 N CA 1.356 54.356 53.050 -0.082 0.000 0.856 64 N CB -0.552 37.950 38.487 0.025 0.000 0.997 64 N HN 0.534 nan 8.380 nan 0.000 0.429 65 S N 1.260 116.894 115.700 -0.111 0.000 2.348 65 S HA -0.142 4.328 4.470 0.000 0.000 0.221 65 S C 1.975 176.460 174.600 -0.192 0.000 1.033 65 S CA 1.664 59.795 58.200 -0.115 0.000 1.010 65 S CB -0.701 62.460 63.200 -0.066 0.000 0.891 65 S HN 0.266 nan 8.310 nan 0.000 0.442 66 N N 0.494 118.977 118.700 -0.363 0.000 2.223 66 N HA 0.194 4.934 4.740 0.000 0.000 0.185 66 N C 0.857 176.203 175.510 -0.274 0.000 1.016 66 N CA 1.348 54.163 53.050 -0.391 0.000 0.863 66 N CB -0.342 37.626 38.487 -0.865 0.000 0.983 66 N HN 0.881 nan 8.380 nan 0.000 0.429 67 G N -0.985 107.613 108.800 -0.336 0.000 2.829 67 G HA2 -0.202 3.758 3.960 0.000 0.000 0.628 67 G HA3 -0.202 3.758 3.960 0.000 0.000 0.628 67 G C -2.612 172.095 174.900 -0.322 0.000 1.412 67 G CA -0.535 44.381 45.100 -0.307 0.000 0.864 67 G HN 0.230 nan 8.290 nan 0.000 0.544 68 P HA 0.447 nan 4.420 nan 0.000 0.269 68 P C 0.001 177.241 177.300 -0.100 0.000 1.209 68 P CA 0.757 63.760 63.100 -0.162 0.000 0.776 68 P CB 0.854 32.483 31.700 -0.117 0.000 0.876 69 A N 2.050 124.784 122.820 -0.143 0.000 2.880 69 A HA 0.455 4.775 4.320 0.000 0.000 0.328 69 A C 1.582 179.085 177.584 -0.135 0.000 1.440 69 A CA -0.234 51.718 52.037 -0.141 0.000 1.068 69 A CB -0.808 17.999 19.000 -0.322 0.000 1.163 69 A HN 0.448 nan 8.150 nan 0.000 0.510 70 K N 1.305 121.656 120.400 -0.081 0.000 2.152 70 K HA -0.186 4.134 4.320 0.000 0.000 0.206 70 K C 0.963 177.528 176.600 -0.058 0.000 1.048 70 K CA 2.230 58.475 56.287 -0.069 0.000 0.933 70 K CB -0.934 31.537 32.500 -0.049 0.000 0.721 70 K HN 0.828 nan 8.250 nan 0.000 0.447 71 N N -0.316 118.360 118.700 -0.040 0.000 2.268 71 N HA 0.161 4.901 4.740 0.000 0.000 0.204 71 N C -0.314 175.189 175.510 -0.012 0.000 1.124 71 N CA -0.229 52.809 53.050 -0.021 0.000 0.838 71 N CB 1.003 39.487 38.487 -0.005 0.000 0.994 71 N HN 0.236 nan 8.380 nan 0.000 0.489 72 V N 1.498 121.386 119.914 -0.044 0.000 2.614 72 V HA 0.094 4.214 4.120 0.000 0.000 0.291 72 V C -0.709 175.373 176.094 -0.020 0.000 1.049 72 V CA 0.018 62.302 62.300 -0.026 0.000 1.038 72 V CB 1.224 32.952 31.823 -0.158 0.000 0.980 72 V HN 0.183 nan 8.190 nan 0.000 0.481 73 Q N 4.894 124.714 119.800 0.033 0.000 2.357 73 Q HA 0.451 4.792 4.340 0.000 0.000 0.266 73 Q C -0.598 175.442 176.000 0.067 0.000 1.021 73 Q CA -0.188 55.634 55.803 0.032 0.000 0.784 73 Q CB 1.730 30.488 28.738 0.035 0.000 1.243 73 Q HN 0.907 nan 8.270 nan 0.000 0.465 74 S N 2.788 118.518 115.700 0.050 0.000 2.513 74 S HA 0.843 5.313 4.470 0.000 0.000 0.299 74 S C -0.305 174.342 174.600 0.078 0.000 1.087 74 S CA -0.994 57.264 58.200 0.096 0.000 1.012 74 S CB 2.271 65.525 63.200 0.090 0.000 1.044 74 S HN 0.346 nan 8.310 nan 0.000 0.485 75 R N 1.457 122.020 120.500 0.105 0.000 2.621 75 R HA 0.470 4.810 4.340 0.000 0.000 0.284 75 R C -1.074 175.281 176.300 0.093 0.000 0.998 75 R CA -0.586 55.560 56.100 0.077 0.000 0.895 75 R CB 1.515 31.854 30.300 0.065 0.000 1.195 75 R HN 0.767 nan 8.270 nan 0.000 0.450 76 I N 1.907 122.512 120.570 0.059 0.000 2.416 76 I HA 0.090 4.260 4.170 0.000 0.000 0.288 76 I C 1.525 177.663 176.117 0.036 0.000 1.051 76 I CA 0.218 61.545 61.300 0.045 0.000 1.375 76 I CB 1.258 39.255 38.000 -0.005 0.000 1.407 76 I HN 0.729 nan 8.210 nan 0.000 0.516 77 T N 0.882 115.463 114.554 0.045 0.000 2.975 77 T HA 0.189 4.539 4.350 0.000 0.000 0.257 77 T C 0.365 175.081 174.700 0.027 0.000 1.003 77 T CA -0.275 61.850 62.100 0.042 0.000 0.932 77 T CB -0.015 68.892 68.868 0.065 0.000 1.087 77 T HN 0.638 nan 8.240 nan 0.000 0.512 78 N N -0.054 118.649 118.700 0.006 0.000 2.452 78 N HA 0.498 5.238 4.740 0.000 0.000 0.277 78 N C -2.101 173.364 175.510 -0.076 0.000 1.078 78 N CA -0.647 52.397 53.050 -0.010 0.000 0.947 78 N CB 2.017 40.527 38.487 0.039 0.000 1.655 78 N HN 0.151 nan 8.380 nan 0.000 0.490 79 I N 2.229 122.756 120.570 -0.070 0.000 2.540 79 I HA 0.146 4.316 4.170 0.000 0.000 0.280 79 I C -1.402 174.670 176.117 -0.075 0.000 1.083 79 I CA -0.512 60.715 61.300 -0.122 0.000 1.080 79 I CB 1.636 39.544 38.000 -0.153 0.000 1.205 79 I HN 0.459 nan 8.210 nan 0.000 0.459 80 D N 7.690 128.071 120.400 -0.031 0.000 2.412 80 D HA 0.517 5.157 4.640 0.000 0.000 0.224 80 D C -0.659 175.638 176.300 -0.006 0.000 1.093 80 D CA -0.053 53.960 54.000 0.022 0.000 0.850 80 D CB 0.885 41.754 40.800 0.114 0.000 1.046 80 D HN 0.290 nan 8.370 nan 0.000 0.507 81 I N 3.206 123.760 120.570 -0.028 0.000 2.404 81 I HA 0.358 4.528 4.170 0.000 0.000 0.293 81 I C -0.385 175.772 176.117 0.066 0.000 0.992 81 I CA -1.230 60.060 61.300 -0.018 0.000 1.149 81 I CB 2.173 40.120 38.000 -0.088 0.000 1.315 81 I HN 0.124 nan 8.210 nan 0.000 0.446 82 V N 6.606 126.597 119.914 0.129 0.000 2.467 82 V HA 0.604 4.724 4.120 0.000 0.000 0.260 82 V C 0.510 176.695 176.094 0.153 0.000 0.963 82 V CA 0.812 63.183 62.300 0.118 0.000 0.856 82 V CB -0.022 31.852 31.823 0.086 0.000 1.087 82 V HN 1.137 nan 8.190 nan 0.000 0.467 83 G N 4.906 113.809 108.800 0.171 0.000 4.886 83 G HA2 -0.371 3.589 3.960 0.000 0.000 0.305 83 G HA3 -0.371 3.589 3.960 0.000 0.000 0.305 83 G C 0.980 175.965 174.900 0.142 0.000 1.483 83 G CA 1.105 46.286 45.100 0.135 0.000 1.029 83 G HN 1.766 nan 8.290 nan 0.000 0.746 84 T N -1.191 113.415 114.554 0.086 0.000 3.043 84 T HA 0.603 4.953 4.350 0.000 0.000 0.272 84 T C 0.581 175.273 174.700 -0.012 0.000 0.990 84 T CA 1.223 63.278 62.100 -0.075 0.000 0.897 84 T CB 0.338 69.153 68.868 -0.088 0.000 1.111 84 T HN 2.111 nan 8.240 nan 0.000 0.529 85 V N -2.338 117.728 119.914 0.253 0.000 3.160 85 V HA 1.049 5.169 4.120 0.000 0.000 0.310 85 V C -1.116 175.238 176.094 0.433 0.000 1.181 85 V CA -1.068 61.443 62.300 0.351 0.000 1.047 85 V CB 1.354 33.280 31.823 0.173 0.000 1.068 85 V HN 0.660 nan 8.190 nan 0.000 0.441 86 A N 0.573 123.579 122.820 0.309 0.000 2.586 86 A HA 0.814 5.134 4.320 0.000 0.000 0.291 86 A C -1.596 176.070 177.584 0.138 0.000 1.062 86 A CA -0.258 51.850 52.037 0.118 0.000 0.666 86 A CB 1.349 20.230 19.000 -0.197 0.000 1.281 86 A HN 2.079 nan 8.150 nan 0.000 0.421 87 H N 0.237 119.313 119.070 0.009 0.000 2.621 87 H HA 0.877 5.433 4.556 0.000 0.000 0.360 87 H C -0.527 174.816 175.328 0.024 0.000 1.163 87 H CA 0.072 56.144 56.048 0.040 0.000 1.194 87 H CB 1.830 31.614 29.762 0.038 0.000 1.649 87 H HN 1.464 nan 8.280 nan 0.000 0.532 88 A N 4.338 126.720 122.820 -0.730 0.000 2.547 88 A HA 0.571 4.891 4.320 0.000 0.000 0.297 88 A C -1.193 176.188 177.584 -0.337 0.000 1.056 88 A CA -0.841 50.915 52.037 -0.468 0.000 0.688 88 A CB 1.459 20.331 19.000 -0.214 0.000 1.282 88 A HN 0.796 nan 8.150 nan 0.000 0.400 89 R N 1.086 121.490 120.500 -0.159 0.000 2.664 89 R HA 0.812 5.152 4.340 0.000 0.000 0.286 89 R C -1.782 174.621 176.300 0.172 0.000 0.967 89 R CA -0.391 55.746 56.100 0.062 0.000 0.933 89 R CB 1.871 32.221 30.300 0.084 0.000 1.146 89 R HN 0.568 nan 8.270 nan 0.000 0.468 90 V N 3.249 123.324 119.914 0.269 0.000 2.733 90 V HA 0.321 4.441 4.120 0.000 0.000 0.306 90 V C -1.070 175.194 176.094 0.282 0.000 1.084 90 V CA -0.902 61.576 62.300 0.297 0.000 0.905 90 V CB 2.113 34.216 31.823 0.467 0.000 1.010 90 V HN 0.773 nan 8.190 nan 0.000 0.424 91 E N 2.970 123.308 120.200 0.230 0.000 2.151 91 E HA 0.750 5.100 4.350 0.000 0.000 0.275 91 E C -0.343 176.403 176.600 0.243 0.000 0.936 91 E CA -0.349 56.184 56.400 0.221 0.000 0.777 91 E CB 2.398 32.186 29.700 0.146 0.000 1.108 91 E HN 0.801 nan 8.360 nan 0.000 0.401 92 A N 3.248 126.257 122.820 0.315 0.000 2.350 92 A HA 0.643 4.963 4.320 0.000 0.000 0.324 92 A C -0.384 177.374 177.584 0.289 0.000 1.118 92 A CA -0.590 51.664 52.037 0.361 0.000 0.783 92 A CB 1.267 20.645 19.000 0.630 0.000 1.236 92 A HN 0.582 nan 8.150 nan 0.000 0.457 93 E N 0.694 121.033 120.200 0.232 0.000 2.317 93 E HA 0.340 4.690 4.350 0.000 0.000 0.270 93 E C -0.676 176.035 176.600 0.185 0.000 0.885 93 E CA -1.010 55.489 56.400 0.165 0.000 0.760 93 E CB 1.434 31.183 29.700 0.082 0.000 1.227 93 E HN 0.696 nan 8.360 nan 0.000 0.434 94 N N 1.779 120.574 118.700 0.159 0.000 2.721 94 N HA -0.186 4.554 4.740 0.000 0.000 0.249 94 N C -1.225 174.433 175.510 0.246 0.000 1.072 94 N CA 0.331 53.465 53.050 0.139 0.000 0.710 94 N CB -0.477 38.052 38.487 0.070 0.000 0.993 94 N HN 0.555 nan 8.380 nan 0.000 0.547 95 W N 2.240 123.660 121.300 0.200 0.000 2.110 95 W HA 0.279 4.939 4.660 0.000 0.000 0.450 95 W C 0.474 177.187 176.519 0.324 0.000 0.893 95 W CA 1.210 58.751 57.345 0.326 0.000 1.688 95 W CB -1.446 28.369 29.460 0.591 0.000 1.779 95 W HN 0.435 nan 8.180 nan 0.000 0.300 96 T N 1.729 116.541 114.554 0.430 0.000 3.795 96 T HA -0.374 3.976 4.350 0.000 0.000 0.370 96 T C 0.603 175.199 174.700 -0.172 0.000 0.761 96 T CA 1.083 63.282 62.100 0.166 0.000 1.923 96 T CB -2.044 66.982 68.868 0.262 0.000 1.795 96 T HN 0.669 nan 8.240 nan 0.000 0.762 97 N N -2.240 116.407 118.700 -0.088 0.000 2.965 97 N HA -0.137 4.603 4.740 0.000 0.000 0.232 97 N C -0.272 175.095 175.510 -0.238 0.000 0.913 97 N CA 1.594 54.528 53.050 -0.194 0.000 0.981 97 N CB -1.669 36.651 38.487 -0.278 0.000 1.077 97 N HN 0.687 nan 8.380 nan 0.000 0.589 98 F N 1.298 121.302 119.950 0.089 0.000 2.378 98 F HA 0.464 4.991 4.527 0.000 0.000 0.325 98 F C 1.127 176.820 175.800 -0.178 0.000 1.097 98 F CA -0.427 57.480 58.000 -0.155 0.000 1.079 98 F CB 0.929 39.690 39.000 -0.398 0.000 1.240 98 F HN -0.243 nan 8.300 nan 0.000 0.519 99 K N 2.628 122.945 120.400 -0.138 0.000 2.483 99 K HA 0.451 4.771 4.320 0.000 0.000 0.256 99 K C -1.885 174.626 176.600 -0.148 0.000 0.961 99 K CA -0.299 55.936 56.287 -0.087 0.000 0.873 99 K CB 0.542 32.987 32.500 -0.090 0.000 1.107 99 K HN 0.428 nan 8.250 nan 0.000 0.432 100 F N 0.702 120.781 119.950 0.216 0.000 2.470 100 F HA 0.391 4.918 4.527 0.000 0.000 0.329 100 F C 0.399 176.379 175.800 0.301 0.000 1.072 100 F CA -0.592 57.548 58.000 0.234 0.000 0.989 100 F CB 2.249 41.269 39.000 0.034 0.000 1.193 100 F HN 0.246 nan 8.300 nan 0.000 0.481 101 S N 1.465 117.519 115.700 0.589 0.000 2.498 101 S HA 0.367 4.837 4.470 0.000 0.000 0.317 101 S C -1.378 173.408 174.600 0.311 0.000 1.090 101 S CA -0.809 57.651 58.200 0.434 0.000 1.089 101 S CB 0.857 64.338 63.200 0.469 0.000 0.997 101 S HN 0.376 nan 8.310 nan 0.000 0.470 102 D N 2.744 123.263 120.400 0.198 0.000 2.217 102 D HA 0.446 5.086 4.640 0.000 0.000 0.243 102 D C -0.614 175.559 176.300 -0.212 0.000 1.054 102 D CA -0.245 53.714 54.000 -0.070 0.000 0.838 102 D CB 1.463 42.212 40.800 -0.085 0.000 1.162 102 D HN 0.343 nan 8.370 nan 0.000 0.472 103 L N 2.437 123.453 121.223 -0.345 0.000 2.329 103 L HA 0.534 4.874 4.340 0.000 0.000 0.279 103 L C -0.714 175.907 176.870 -0.416 0.000 1.014 103 L CA -0.812 53.931 54.840 -0.162 0.000 0.814 103 L CB 1.049 43.144 42.059 0.059 0.000 1.257 103 L HN 0.175 nan 8.230 nan 0.000 0.424 104 F N 2.622 122.620 119.950 0.080 0.000 2.563 104 F HA 0.626 5.153 4.527 0.000 0.000 0.316 104 F C -0.283 175.593 175.800 0.126 0.000 1.076 104 F CA -0.581 57.440 58.000 0.034 0.000 0.921 104 F CB 1.946 40.885 39.000 -0.101 0.000 1.209 104 F HN 0.140 nan 8.300 nan 0.000 0.462 105 L N 3.760 125.168 121.223 0.308 0.000 2.346 105 L HA 0.699 5.039 4.340 0.000 0.000 0.276 105 L C -1.196 175.795 176.870 0.201 0.000 1.006 105 L CA -0.831 54.148 54.840 0.233 0.000 0.817 105 L CB 1.952 44.115 42.059 0.174 0.000 1.272 105 L HN 0.452 nan 8.230 nan 0.000 0.421 106 L N 3.153 124.492 121.223 0.194 0.000 2.333 106 L HA 0.654 4.994 4.340 0.000 0.000 0.263 106 L C -1.041 176.029 176.870 0.333 0.000 1.014 106 L CA -0.499 54.480 54.840 0.232 0.000 0.820 106 L CB 2.276 44.454 42.059 0.199 0.000 1.352 106 L HN 0.339 nan 8.230 nan 0.000 0.421 107 L N 1.368 122.762 121.223 0.284 0.000 2.409 107 L HA 0.464 4.804 4.340 0.000 0.000 0.272 107 L C -0.389 176.414 176.870 -0.112 0.000 0.980 107 L CA -0.404 54.498 54.840 0.103 0.000 0.826 107 L CB 1.536 43.603 42.059 0.013 0.000 1.268 107 L HN 0.492 nan 8.230 nan 0.000 0.407 108 K N 4.782 124.794 120.400 -0.647 0.000 2.095 108 K HA 0.190 4.510 4.320 0.000 0.000 0.258 108 K C -0.724 175.618 176.600 -0.431 0.000 1.120 108 K CA -0.377 55.313 56.287 -0.996 0.000 1.026 108 K CB -0.062 31.538 32.500 -1.501 0.000 1.256 108 K HN 0.594 nan 8.250 nan 0.000 0.360 109 L N 3.749 124.837 121.223 -0.225 0.000 2.342 109 L HA 0.135 4.475 4.340 0.000 0.000 0.285 109 L C 0.073 176.886 176.870 -0.096 0.000 1.095 109 L CA 1.774 56.560 54.840 -0.089 0.000 0.843 109 L CB -0.097 41.990 42.059 0.047 0.000 1.201 109 L HN 0.858 nan 8.230 nan 0.000 0.445 110 D N 2.476 122.818 120.400 -0.097 0.000 2.723 110 D HA 0.017 4.657 4.640 0.000 0.000 0.236 110 D C 1.301 177.541 176.300 -0.100 0.000 1.138 110 D CA 1.160 55.113 54.000 -0.078 0.000 0.676 110 D CB -2.081 38.694 40.800 -0.042 0.000 1.069 110 D HN 1.975 nan 8.370 nan 0.000 0.430 111 G N -1.533 107.170 108.800 -0.162 0.000 2.176 111 G HA2 -0.136 3.824 3.960 0.000 0.000 0.253 111 G HA3 -0.136 3.824 3.960 0.000 0.000 0.253 111 G C 0.341 175.130 174.900 -0.184 0.000 0.979 111 G CA 1.226 46.227 45.100 -0.165 0.000 0.641 111 G HN 1.413 nan 8.290 nan 0.000 0.530 112 K N -0.436 119.848 120.400 -0.194 0.000 2.443 112 K HA 0.508 4.828 4.320 0.000 0.000 0.252 112 K C -0.606 175.914 176.600 -0.133 0.000 0.933 112 K CA -1.096 55.122 56.287 -0.114 0.000 0.792 112 K CB 1.098 33.582 32.500 -0.026 0.000 1.185 112 K HN 0.120 nan 8.250 nan 0.000 0.425 113 W N 1.832 123.121 121.300 -0.017 0.000 2.190 113 W HA 0.239 4.899 4.660 -0.000 0.000 0.330 113 W C 0.626 177.120 176.519 -0.041 0.000 1.299 113 W CA 0.311 57.639 57.345 -0.028 0.000 1.215 113 W CB 1.388 30.819 29.460 -0.048 0.000 1.147 113 W HN 0.352 nan 8.180 nan 0.000 0.563 114 T N 3.772 118.461 114.554 0.224 0.000 2.923 114 T HA 0.474 4.824 4.350 0.000 0.000 0.311 114 T C -0.813 173.938 174.700 0.084 0.000 1.183 114 T CA -0.813 61.349 62.100 0.104 0.000 1.020 114 T CB 0.539 69.480 68.868 0.121 0.000 1.165 114 T HN 0.245 nan 8.240 nan 0.000 0.482 115 I N 4.782 125.303 120.570 -0.082 0.000 2.533 115 I HA 0.168 4.338 4.170 0.000 0.000 0.284 115 I C 1.661 177.876 176.117 0.164 0.000 1.109 115 I CA -0.164 61.092 61.300 -0.074 0.000 1.412 115 I CB 1.324 39.026 38.000 -0.498 0.000 1.396 115 I HN 0.591 nan 8.210 nan 0.000 0.543 116 V N 1.810 121.840 119.914 0.194 0.000 3.212 116 V HA 0.274 4.394 4.120 0.000 0.000 0.244 116 V C 0.511 176.742 176.094 0.228 0.000 1.151 116 V CA 0.225 62.642 62.300 0.196 0.000 1.119 116 V CB -0.527 31.332 31.823 0.061 0.000 0.838 116 V HN 0.789 nan 8.190 nan 0.000 0.470 117 N N 0.552 119.394 118.700 0.237 0.000 2.225 117 N HA 0.638 5.378 4.740 0.000 0.000 0.298 117 N C -1.240 174.418 175.510 0.246 0.000 1.076 117 N CA -0.641 52.541 53.050 0.221 0.000 0.792 117 N CB 2.501 41.081 38.487 0.155 0.000 1.498 117 N HN 0.288 nan 8.380 nan 0.000 0.474 118 K N 1.562 122.067 120.400 0.175 0.000 2.501 118 K HA 0.617 4.937 4.320 0.000 0.000 0.252 118 K C -1.664 174.928 176.600 -0.012 0.000 0.934 118 K CA -0.673 55.627 56.287 0.022 0.000 0.797 118 K CB 1.678 34.234 32.500 0.093 0.000 1.270 118 K HN 0.409 nan 8.250 nan 0.000 0.431 119 V N 0.726 120.575 119.914 -0.108 0.000 3.007 119 V HA 0.855 4.975 4.120 0.000 0.000 0.311 119 V C -1.237 174.823 176.094 -0.056 0.000 1.120 119 V CA -0.863 61.396 62.300 -0.068 0.000 0.980 119 V CB 1.373 33.163 31.823 -0.054 0.000 1.033 119 V HN 0.778 nan 8.190 nan 0.000 0.429 120 F N 0.662 120.540 119.950 -0.120 0.000 2.645 120 F HA 0.868 5.395 4.527 0.000 0.000 0.310 120 F C -1.100 174.748 175.800 0.079 0.000 1.102 120 F CA -1.010 56.953 58.000 -0.062 0.000 0.952 120 F CB 1.641 40.530 39.000 -0.184 0.000 1.326 120 F HN 0.934 nan 8.300 nan 0.000 0.456 121 H N 2.679 121.899 119.070 0.250 0.000 2.646 121 H HA 0.578 5.134 4.556 0.000 0.000 0.328 121 H C -1.601 173.915 175.328 0.313 0.000 0.998 121 H CA -0.932 55.191 56.048 0.123 0.000 1.225 121 H CB 1.564 31.298 29.762 -0.047 0.000 1.457 121 H HN 0.938 nan 8.280 nan 0.000 0.505 122 L N 6.541 127.673 121.223 -0.151 0.000 2.369 122 L HA 0.167 4.507 4.340 0.000 0.000 0.279 122 L C -0.418 176.128 176.870 -0.541 0.000 1.108 122 L CA 0.094 54.796 54.840 -0.229 0.000 0.852 122 L CB -0.195 41.800 42.059 -0.106 0.000 1.169 122 L HN 0.737 nan 8.230 nan 0.000 0.452 123 H N 4.644 123.539 119.070 -0.291 0.000 2.886 123 H HA 0.233 4.789 4.556 0.000 0.000 0.329 123 H C 0.422 175.712 175.328 -0.065 0.000 1.044 123 H CA 0.170 56.164 56.048 -0.090 0.000 1.456 123 H CB 0.932 30.716 29.762 0.037 0.000 1.464 123 H HN 0.902 nan 8.280 nan 0.000 0.573 124 A N 0.000 122.860 122.820 0.066 0.000 2.254 124 A HA 0.000 4.320 4.320 0.000 0.000 0.244 124 A CA 0.000 52.069 52.037 0.054 0.000 0.836 124 A CB 0.000 19.029 19.000 0.048 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486