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 1ab6_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELKFLVVDDN STMRRIVRNL LKELGFNNVE EAEDGVDALN KLQAGGYGFV DATA SEQUENCE ISDWNMPNMD GLELLKTIRA DGAMSALPVL MTTAEAKKEN IIAAAQAGAS DATA SEQUENCE GYVVKPFTAA TLEEKLNKIF EKLGM 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.682 176.600 0.137 0.000 1.382 5 E CA 0.000 56.487 56.400 0.145 0.000 0.976 5 E CB 0.000 29.741 29.700 0.069 0.000 0.812 6 L N 2.603 123.937 121.223 0.185 0.000 2.540 6 L HA 0.046 4.386 4.340 -0.000 0.000 0.276 6 L C 0.470 177.373 176.870 0.055 0.000 1.212 6 L CA 0.861 55.697 54.840 -0.007 0.000 0.893 6 L CB 0.297 42.202 42.059 -0.257 0.000 1.138 6 L HN -0.129 nan 8.230 nan 0.000 0.491 7 K N 4.201 124.575 120.400 -0.043 0.000 2.285 7 K HA 0.309 4.629 4.320 -0.000 0.000 0.286 7 K C -1.015 175.623 176.600 0.064 0.000 1.072 7 K CA -0.401 55.896 56.287 0.017 0.000 0.913 7 K CB 0.494 32.893 32.500 -0.168 0.000 1.067 7 K HN 0.202 nan 8.250 nan 0.000 0.479 8 F N 3.786 123.808 119.950 0.121 0.000 2.422 8 F HA 0.352 4.879 4.527 -0.000 0.000 0.333 8 F C -0.152 175.814 175.800 0.277 0.000 1.095 8 F CA -0.933 57.167 58.000 0.168 0.000 1.038 8 F CB 1.136 40.156 39.000 0.034 0.000 1.156 8 F HN 0.285 nan 8.300 nan 0.000 0.483 9 L N 4.116 125.600 121.223 0.436 0.000 2.319 9 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 9 L C -1.242 175.755 176.870 0.213 0.000 1.005 9 L CA -0.656 54.337 54.840 0.255 0.000 0.828 9 L CB 1.329 43.363 42.059 -0.041 0.000 1.227 9 L HN 0.314 nan 8.230 nan 0.000 0.415 10 V N 6.093 126.113 119.914 0.177 0.000 2.370 10 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 10 V C -0.408 175.744 176.094 0.097 0.000 1.029 10 V CA -0.584 61.805 62.300 0.148 0.000 0.870 10 V CB 1.699 33.602 31.823 0.134 0.000 0.984 10 V HN 0.500 nan 8.190 nan 0.000 0.451 11 V N 4.264 124.232 119.914 0.089 0.000 2.326 11 V HA 0.623 4.743 4.120 -0.000 0.000 0.281 11 V C -0.616 175.520 176.094 0.069 0.000 1.015 11 V CA -0.339 61.995 62.300 0.058 0.000 0.823 11 V CB 1.421 33.261 31.823 0.030 0.000 1.009 11 V HN 0.878 nan 8.190 nan 0.000 0.436 12 D N 2.720 123.157 120.400 0.061 0.000 2.886 12 D HA 0.174 4.814 4.640 -0.000 0.000 0.216 12 D C 0.082 176.411 176.300 0.047 0.000 1.256 12 D CA -0.304 53.735 54.000 0.066 0.000 0.844 12 D CB 2.730 43.581 40.800 0.084 0.000 1.669 12 D HN 0.631 nan 8.370 nan 0.000 0.513 13 D N 1.205 121.630 120.400 0.042 0.000 2.355 13 D HA -0.107 4.533 4.640 -0.000 0.000 0.218 13 D C 0.178 176.497 176.300 0.031 0.000 1.004 13 D CA -0.058 53.960 54.000 0.031 0.000 0.880 13 D CB 0.221 41.035 40.800 0.024 0.000 0.911 13 D HN 0.088 nan 8.370 nan 0.000 0.528 14 N N 1.040 119.763 118.700 0.038 0.000 2.462 14 N HA 0.007 4.747 4.740 -0.000 0.000 0.242 14 N C 0.725 176.254 175.510 0.030 0.000 1.010 14 N CA -0.104 52.965 53.050 0.033 0.000 0.939 14 N CB 1.472 39.980 38.487 0.036 0.000 1.127 14 N HN -0.158 nan 8.380 nan 0.000 0.509 15 S N 2.505 118.219 115.700 0.024 0.000 2.380 15 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 15 S C 1.404 176.015 174.600 0.018 0.000 1.043 15 S CA 2.180 60.393 58.200 0.022 0.000 1.038 15 S CB -0.127 63.083 63.200 0.017 0.000 0.872 15 S HN 0.735 nan 8.310 nan 0.000 0.456 16 T N 1.634 116.195 114.554 0.012 0.000 2.708 16 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 16 T C 1.764 176.464 174.700 -0.000 0.000 1.037 16 T CA 1.760 63.861 62.100 0.003 0.000 1.146 16 T CB -0.367 68.500 68.868 -0.001 0.000 0.865 16 T HN 0.387 nan 8.240 nan 0.000 0.435 17 M N 1.244 120.849 119.600 0.009 0.000 2.159 17 M HA -0.001 4.479 4.480 -0.000 0.000 0.263 17 M C 2.056 178.373 176.300 0.029 0.000 1.063 17 M CA 1.461 56.768 55.300 0.011 0.000 1.110 17 M CB -0.334 32.289 32.600 0.039 0.000 1.374 17 M HN 0.019 nan 8.290 nan 0.000 0.411 18 R N -1.039 119.485 120.500 0.039 0.000 2.115 18 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 18 R C 2.295 178.616 176.300 0.034 0.000 1.111 18 R CA 1.022 57.152 56.100 0.050 0.000 0.976 18 R CB -0.322 30.007 30.300 0.050 0.000 0.870 18 R HN 0.438 nan 8.270 nan 0.000 0.445 19 R N 0.507 121.018 120.500 0.017 0.000 2.090 19 R HA 0.017 4.357 4.340 -0.000 0.000 0.228 19 R C 2.296 178.590 176.300 -0.010 0.000 1.110 19 R CA 0.944 57.047 56.100 0.006 0.000 0.973 19 R CB -0.180 30.121 30.300 0.001 0.000 0.869 19 R HN 0.214 nan 8.270 nan 0.000 0.440 20 I N 0.382 120.936 120.570 -0.027 0.000 2.142 20 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 20 I C 2.329 178.411 176.117 -0.058 0.000 1.078 20 I CA 1.235 62.495 61.300 -0.066 0.000 1.343 20 I CB -0.404 37.525 38.000 -0.118 0.000 1.046 20 I HN -0.077 nan 8.210 nan 0.000 0.405 21 V N 1.030 120.936 119.914 -0.014 0.000 2.392 21 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 21 V C 2.620 178.729 176.094 0.025 0.000 1.059 21 V CA 2.009 64.344 62.300 0.058 0.000 1.051 21 V CB -0.978 30.942 31.823 0.161 0.000 0.658 21 V HN 0.451 nan 8.190 nan 0.000 0.455 22 R N 0.623 121.131 120.500 0.014 0.000 2.081 22 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 22 R C 2.049 178.342 176.300 -0.012 0.000 1.131 22 R CA 2.258 58.359 56.100 0.001 0.000 0.960 22 R CB -0.303 30.008 30.300 0.019 0.000 0.856 22 R HN 0.591 nan 8.270 nan 0.000 0.436 23 N N 0.181 118.873 118.700 -0.014 0.000 2.270 23 N HA -0.058 4.681 4.740 -0.000 0.000 0.181 23 N C 1.670 177.166 175.510 -0.023 0.000 1.016 23 N CA 0.926 53.965 53.050 -0.020 0.000 0.870 23 N CB 0.032 38.504 38.487 -0.025 0.000 0.979 23 N HN 0.185 nan 8.380 nan 0.000 0.431 24 L N 0.124 121.334 121.223 -0.021 0.000 2.056 24 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 24 L C 1.900 178.770 176.870 -0.001 0.000 1.078 24 L CA 0.859 55.695 54.840 -0.006 0.000 0.749 24 L CB -0.410 41.662 42.059 0.022 0.000 0.901 24 L HN 0.220 nan 8.230 nan 0.000 0.433 25 L N -0.162 121.045 121.223 -0.027 0.000 2.027 25 L HA -0.233 4.106 4.340 -0.000 0.000 0.206 25 L C 2.709 179.578 176.870 -0.001 0.000 1.074 25 L CA 1.353 56.166 54.840 -0.046 0.000 0.745 25 L CB -0.512 41.402 42.059 -0.240 0.000 0.898 25 L HN 0.243 nan 8.230 nan 0.000 0.433 26 K N 0.430 120.818 120.400 -0.021 0.000 2.103 26 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 26 K C 2.028 178.600 176.600 -0.045 0.000 1.048 26 K CA 1.667 57.940 56.287 -0.024 0.000 0.930 26 K CB -0.008 32.483 32.500 -0.015 0.000 0.716 26 K HN 0.251 nan 8.250 nan 0.000 0.444 27 E N 0.269 120.448 120.200 -0.035 0.000 2.265 27 E HA -0.142 4.207 4.350 -0.000 0.000 0.196 27 E C 1.363 177.931 176.600 -0.054 0.000 0.996 27 E CA 0.722 57.099 56.400 -0.038 0.000 0.832 27 E CB 0.123 29.808 29.700 -0.025 0.000 0.756 27 E HN 0.342 nan 8.360 nan 0.000 0.491 28 L N -1.474 119.711 121.223 -0.062 0.000 2.607 28 L HA 0.308 4.648 4.340 -0.000 0.000 0.228 28 L C 1.460 178.148 176.870 -0.303 0.000 1.123 28 L CA 0.389 55.167 54.840 -0.104 0.000 0.890 28 L CB 0.670 42.735 42.059 0.010 0.000 1.103 28 L HN 0.364 nan 8.230 nan 0.000 0.468 29 G N -0.176 108.455 108.800 -0.281 0.000 2.339 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.209 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.209 29 G C 0.089 174.770 174.900 -0.366 0.000 1.015 29 G CA -0.615 44.260 45.100 -0.374 0.000 0.635 29 G HN 0.100 nan 8.290 nan 0.000 0.499 30 F N 3.084 123.003 119.950 -0.050 0.000 2.466 30 F HA 0.404 4.931 4.527 0.000 0.000 0.363 30 F C 1.391 177.152 175.800 -0.064 0.000 1.109 30 F CA -0.136 57.832 58.000 -0.053 0.000 1.161 30 F CB 0.753 39.621 39.000 -0.220 0.000 1.117 30 F HN 0.262 nan 8.300 nan 0.000 0.539 31 N N 0.815 119.605 118.700 0.150 0.000 2.197 31 N HA -0.025 4.715 4.740 -0.000 0.000 0.201 31 N C 0.100 175.679 175.510 0.116 0.000 1.148 31 N CA 0.053 53.157 53.050 0.091 0.000 0.883 31 N CB -0.243 38.273 38.487 0.048 0.000 1.012 31 N HN 0.337 nan 8.380 nan 0.000 0.507 32 N N 1.214 120.021 118.700 0.179 0.000 3.124 32 N HA 0.159 4.898 4.740 -0.000 0.000 0.284 32 N C -1.407 174.237 175.510 0.223 0.000 1.209 32 N CA -0.109 53.040 53.050 0.166 0.000 1.149 32 N CB -0.103 38.481 38.487 0.160 0.000 1.434 32 N HN -0.056 nan 8.380 nan 0.000 0.529 33 V N 1.309 121.327 119.914 0.173 0.000 2.581 33 V HA 0.481 4.601 4.120 -0.000 0.000 0.303 33 V C 0.096 176.300 176.094 0.183 0.000 1.041 33 V CA -0.734 61.682 62.300 0.194 0.000 0.907 33 V CB 1.985 33.868 31.823 0.100 0.000 0.994 33 V HN 0.302 nan 8.190 nan 0.000 0.442 34 E N 2.249 122.596 120.200 0.244 0.000 2.336 34 E HA 0.614 4.964 4.350 -0.000 0.000 0.267 34 E C -1.139 175.570 176.600 0.183 0.000 0.906 34 E CA -0.686 55.856 56.400 0.238 0.000 0.781 34 E CB 2.838 32.790 29.700 0.421 0.000 1.261 34 E HN 0.711 nan 8.360 nan 0.000 0.436 35 E N 0.111 120.389 120.200 0.130 0.000 2.266 35 E HA 0.733 5.083 4.350 -0.000 0.000 0.268 35 E C -1.241 175.392 176.600 0.056 0.000 0.879 35 E CA -0.946 55.507 56.400 0.087 0.000 0.762 35 E CB 2.309 32.052 29.700 0.072 0.000 1.199 35 E HN 0.451 nan 8.360 nan 0.000 0.422 36 A N 1.806 124.647 122.820 0.035 0.000 2.475 36 A HA 0.365 4.684 4.320 -0.000 0.000 0.301 36 A C 0.024 177.617 177.584 0.016 0.000 1.059 36 A CA -0.600 51.443 52.037 0.009 0.000 0.710 36 A CB 1.113 20.097 19.000 -0.027 0.000 1.288 36 A HN 0.739 nan 8.150 nan 0.000 0.408 37 E N 0.221 120.428 120.200 0.010 0.000 2.385 37 E HA 0.108 4.458 4.350 -0.000 0.000 0.194 37 E C -0.617 175.987 176.600 0.007 0.000 1.013 37 E CA 1.042 57.450 56.400 0.013 0.000 0.866 37 E CB 0.141 29.849 29.700 0.012 0.000 0.832 37 E HN 0.838 nan 8.360 nan 0.000 0.500 38 D N -3.003 117.394 120.400 -0.005 0.000 2.710 38 D HA 0.127 4.767 4.640 -0.000 0.000 0.276 38 D C 0.767 177.050 176.300 -0.029 0.000 1.267 38 D CA -0.393 53.598 54.000 -0.014 0.000 0.772 38 D CB 0.080 40.870 40.800 -0.016 0.000 1.299 38 D HN -0.139 nan 8.370 nan 0.000 0.421 39 G N -0.391 108.385 108.800 -0.041 0.000 2.505 39 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 39 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 39 G C 1.289 176.159 174.900 -0.051 0.000 1.145 39 G CA 1.519 46.587 45.100 -0.053 0.000 0.761 39 G HN 0.345 nan 8.290 nan 0.000 0.571 40 V N 1.214 121.102 119.914 -0.042 0.000 2.295 40 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 40 V C 2.526 178.599 176.094 -0.035 0.000 1.049 40 V CA 2.258 64.536 62.300 -0.037 0.000 1.024 40 V CB -0.468 31.338 31.823 -0.029 0.000 0.648 40 V HN 0.420 nan 8.190 nan 0.000 0.447 41 D N 0.146 120.527 120.400 -0.030 0.000 2.178 41 D HA -0.122 4.517 4.640 -0.000 0.000 0.201 41 D C 2.068 178.340 176.300 -0.048 0.000 0.980 41 D CA 1.485 55.468 54.000 -0.027 0.000 0.842 41 D CB -0.055 40.736 40.800 -0.016 0.000 0.948 41 D HN 0.380 nan 8.370 nan 0.000 0.472 42 A N 0.183 122.965 122.820 -0.063 0.000 1.873 42 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 42 A C 2.493 180.004 177.584 -0.123 0.000 1.186 42 A CA 0.949 52.922 52.037 -0.107 0.000 0.616 42 A CB -0.820 18.124 19.000 -0.093 0.000 0.823 42 A HN 0.342 nan 8.150 nan 0.000 0.442 43 L N -0.268 120.905 121.223 -0.083 0.000 2.079 43 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 43 L C 2.498 179.334 176.870 -0.056 0.000 1.081 43 L CA 1.742 56.540 54.840 -0.070 0.000 0.752 43 L CB -0.625 41.403 42.059 -0.052 0.000 0.896 43 L HN 0.600 nan 8.230 nan 0.000 0.433 44 N N 0.250 118.923 118.700 -0.045 0.000 2.223 44 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 44 N C 1.721 177.221 175.510 -0.016 0.000 1.016 44 N CA 1.401 54.437 53.050 -0.023 0.000 0.863 44 N CB 0.130 38.608 38.487 -0.014 0.000 0.983 44 N HN 0.252 nan 8.380 nan 0.000 0.429 45 K N -0.347 120.021 120.400 -0.053 0.000 2.166 45 K HA 0.106 4.425 4.320 -0.000 0.000 0.201 45 K C 1.922 178.487 176.600 -0.059 0.000 1.052 45 K CA 0.417 56.682 56.287 -0.037 0.000 0.969 45 K CB -0.015 32.417 32.500 -0.113 0.000 0.761 45 K HN 0.169 nan 8.250 nan 0.000 0.459 46 L N 1.512 122.617 121.223 -0.197 0.000 2.083 46 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 46 L C 2.347 179.230 176.870 0.023 0.000 1.083 46 L CA 1.343 56.103 54.840 -0.133 0.000 0.752 46 L CB -0.324 41.646 42.059 -0.149 0.000 0.899 46 L HN 0.270 nan 8.230 nan 0.000 0.433 47 Q N -0.582 119.221 119.800 0.006 0.000 2.364 47 Q HA -0.106 4.234 4.340 -0.000 0.000 0.207 47 Q C 2.134 178.166 176.000 0.053 0.000 0.970 47 Q CA 1.023 56.840 55.803 0.023 0.000 0.888 47 Q CB -0.039 28.703 28.738 0.006 0.000 0.951 47 Q HN 0.531 nan 8.270 nan 0.000 0.469 48 A N 0.631 123.504 122.820 0.089 0.000 2.206 48 A HA 0.282 4.602 4.320 -0.000 0.000 0.211 48 A C 1.048 178.702 177.584 0.116 0.000 1.158 48 A CA 0.803 52.903 52.037 0.103 0.000 0.761 48 A CB -0.465 18.614 19.000 0.132 0.000 0.801 48 A HN 0.391 nan 8.150 nan 0.000 0.473 49 G N -2.711 106.182 108.800 0.154 0.000 2.860 49 G HA2 0.316 4.276 3.960 -0.000 0.000 0.553 49 G HA3 0.316 4.276 3.960 -0.000 0.000 0.553 49 G C 1.106 176.069 174.900 0.105 0.000 1.439 49 G CA 0.347 45.524 45.100 0.128 0.000 0.879 49 G HN 2.074 nan 8.290 nan 0.000 0.545 50 G N -2.116 106.692 108.800 0.013 0.000 2.279 50 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.223 50 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.223 50 G C 0.543 175.293 174.900 -0.249 0.000 1.015 50 G CA 0.835 45.842 45.100 -0.155 0.000 0.621 50 G HN 1.724 nan 8.290 nan 0.000 0.506 51 Y N 0.801 121.099 120.300 -0.003 0.000 2.309 51 Y HA 0.495 5.045 4.550 -0.000 0.000 0.327 51 Y C 1.559 177.435 175.900 -0.040 0.000 1.172 51 Y CA 0.665 58.759 58.100 -0.010 0.000 1.280 51 Y CB 1.654 40.118 38.460 0.006 0.000 1.234 51 Y HN 0.189 nan 8.280 nan 0.000 0.512 52 G N 1.530 110.361 108.800 0.052 0.000 3.274 52 G HA2 0.239 4.199 3.960 -0.000 0.000 0.250 52 G HA3 0.239 4.199 3.960 -0.000 0.000 0.250 52 G C -1.016 173.871 174.900 -0.022 0.000 1.024 52 G CA 0.164 45.249 45.100 -0.025 0.000 0.840 52 G HN 0.411 nan 8.290 nan 0.000 0.522 53 F N 0.329 120.152 119.950 -0.212 0.000 2.669 53 F HA 0.523 5.050 4.527 0.000 0.000 0.315 53 F C -1.518 174.227 175.800 -0.091 0.000 1.109 53 F CA -1.009 56.841 58.000 -0.250 0.000 1.028 53 F CB 1.696 40.298 39.000 -0.663 0.000 1.287 53 F HN -0.097 nan 8.300 nan 0.000 0.452 54 V N 6.173 126.188 119.914 0.169 0.000 2.680 54 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 54 V C -0.488 175.786 176.094 0.300 0.000 1.052 54 V CA -0.720 61.700 62.300 0.200 0.000 0.908 54 V CB 2.140 33.978 31.823 0.025 0.000 1.001 54 V HN 0.579 nan 8.190 nan 0.000 0.431 55 I N 3.783 124.525 120.570 0.287 0.000 2.447 55 I HA 0.579 4.749 4.170 -0.000 0.000 0.287 55 I C -0.290 175.924 176.117 0.161 0.000 1.023 55 I CA -0.134 61.316 61.300 0.248 0.000 1.083 55 I CB 2.094 40.251 38.000 0.261 0.000 1.245 55 I HN 0.730 nan 8.210 nan 0.000 0.434 56 S N 2.461 118.241 115.700 0.134 0.000 2.548 56 S HA 0.517 4.987 4.470 -0.000 0.000 0.286 56 S C -0.996 173.690 174.600 0.143 0.000 1.098 56 S CA -0.993 57.274 58.200 0.112 0.000 0.930 56 S CB 2.481 65.722 63.200 0.068 0.000 1.070 56 S HN 0.537 nan 8.310 nan 0.000 0.480 57 D N 0.429 120.910 120.400 0.134 0.000 2.344 57 D HA 0.143 4.783 4.640 -0.000 0.000 0.244 57 D C 0.536 176.961 176.300 0.208 0.000 1.134 57 D CA -0.584 53.521 54.000 0.175 0.000 0.930 57 D CB 0.511 41.395 40.800 0.140 0.000 1.175 57 D HN 0.692 nan 8.370 nan 0.000 0.437 58 W N 2.435 123.760 121.300 0.042 0.000 2.443 58 W HA 0.011 4.670 4.660 -0.001 0.000 0.296 58 W C -0.357 176.173 176.519 0.019 0.000 1.202 58 W CA 0.407 57.767 57.345 0.026 0.000 1.312 58 W CB 0.140 29.615 29.460 0.024 0.000 1.120 58 W HN 0.387 nan 8.180 nan 0.000 0.536 59 N N 0.853 119.668 118.700 0.192 0.000 2.511 59 N HA 0.319 5.058 4.740 -0.000 0.000 0.249 59 N C -0.794 174.741 175.510 0.042 0.000 0.971 59 N CA -0.057 53.039 53.050 0.077 0.000 0.938 59 N CB 1.452 40.026 38.487 0.144 0.000 1.131 59 N HN -0.213 nan 8.380 nan 0.000 0.505 60 M N 1.677 121.271 119.600 -0.009 0.000 2.575 60 M HA 0.551 5.031 4.480 -0.000 0.000 0.284 60 M C -2.508 173.778 176.300 -0.023 0.000 1.253 60 M CA -1.829 53.468 55.300 -0.006 0.000 0.861 60 M CB 2.638 35.233 32.600 -0.009 0.000 1.733 60 M HN 0.259 nan 8.290 nan 0.000 0.462 61 P HA 0.341 nan 4.420 nan 0.000 0.279 61 P C -0.488 176.796 177.300 -0.027 0.000 1.282 61 P CA -0.012 63.078 63.100 -0.018 0.000 0.788 61 P CB 0.641 32.336 31.700 -0.008 0.000 1.139 62 N N -1.996 116.689 118.700 -0.026 0.000 3.268 62 N HA -0.254 4.486 4.740 -0.000 0.000 0.220 62 N C 0.383 175.868 175.510 -0.042 0.000 0.158 62 N CA 2.094 55.127 53.050 -0.029 0.000 3.693 62 N CB -1.227 37.246 38.487 -0.024 0.000 1.061 62 N HN 0.606 nan 8.380 nan 0.000 0.266 63 M N 2.525 122.095 119.600 -0.050 0.000 2.149 63 M HA 0.165 4.645 4.480 -0.000 0.000 0.273 63 M C -1.032 175.215 176.300 -0.088 0.000 0.972 63 M CA -0.596 54.663 55.300 -0.070 0.000 0.984 63 M CB 1.362 33.923 32.600 -0.064 0.000 1.699 63 M HN 0.279 nan 8.290 nan 0.000 0.462 64 D N 2.982 123.308 120.400 -0.125 0.000 2.346 64 D HA 0.072 4.712 4.640 -0.000 0.000 0.249 64 D C 0.815 176.984 176.300 -0.219 0.000 1.308 64 D CA 0.181 54.074 54.000 -0.179 0.000 0.987 64 D CB 0.649 41.296 40.800 -0.254 0.000 1.114 64 D HN 0.771 nan 8.370 nan 0.000 0.529 65 G N -0.614 108.007 108.800 -0.298 0.000 2.402 65 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 65 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 65 G C 1.487 176.174 174.900 -0.356 0.000 1.162 65 G CA 0.612 45.559 45.100 -0.256 0.000 0.777 65 G HN 0.403 nan 8.290 nan 0.000 0.539 66 L N 0.235 121.052 121.223 -0.676 0.000 2.141 66 L HA 0.132 4.472 4.340 -0.000 0.000 0.209 66 L C 2.431 179.132 176.870 -0.280 0.000 1.094 66 L CA 1.551 56.053 54.840 -0.563 0.000 0.763 66 L CB -0.199 41.369 42.059 -0.820 0.000 0.908 66 L HN 0.052 nan 8.230 nan 0.000 0.437 67 E N -0.619 119.432 120.200 -0.248 0.000 2.112 67 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 67 E C 2.108 178.638 176.600 -0.117 0.000 0.979 67 E CA 0.994 57.302 56.400 -0.153 0.000 0.814 67 E CB -0.363 29.257 29.700 -0.133 0.000 0.762 67 E HN 0.423 nan 8.360 nan 0.000 0.460 68 L N 0.926 122.075 121.223 -0.123 0.000 2.083 68 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 68 L C 2.221 179.045 176.870 -0.076 0.000 1.083 68 L CA 1.298 56.084 54.840 -0.090 0.000 0.752 68 L CB -0.589 41.420 42.059 -0.083 0.000 0.899 68 L HN 0.131 nan 8.230 nan 0.000 0.433 69 L N -0.594 120.580 121.223 -0.082 0.000 2.072 69 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 69 L C 2.395 179.234 176.870 -0.051 0.000 1.079 69 L CA 1.707 56.513 54.840 -0.056 0.000 0.752 69 L CB -0.663 41.373 42.059 -0.038 0.000 0.906 69 L HN 0.216 nan 8.230 nan 0.000 0.436 70 K N -1.085 119.279 120.400 -0.061 0.000 2.097 70 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 70 K C 1.884 178.457 176.600 -0.045 0.000 1.050 70 K CA 1.798 58.056 56.287 -0.048 0.000 0.938 70 K CB -0.367 32.100 32.500 -0.054 0.000 0.718 70 K HN 0.388 nan 8.250 nan 0.000 0.442 71 T N 1.808 116.331 114.554 -0.052 0.000 2.737 71 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 71 T C 1.934 176.609 174.700 -0.042 0.000 1.038 71 T CA 0.984 63.056 62.100 -0.046 0.000 1.144 71 T CB -0.150 68.688 68.868 -0.051 0.000 0.866 71 T HN 0.115 nan 8.240 nan 0.000 0.434 72 I N 0.667 121.210 120.570 -0.047 0.000 2.127 72 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 72 I C 2.885 178.979 176.117 -0.039 0.000 1.075 72 I CA 1.229 62.502 61.300 -0.045 0.000 1.334 72 I CB -0.247 37.722 38.000 -0.052 0.000 1.040 72 I HN 0.081 nan 8.210 nan 0.000 0.405 73 R N 0.779 121.256 120.500 -0.038 0.000 2.105 73 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 73 R C 2.197 178.481 176.300 -0.027 0.000 1.135 73 R CA 1.518 57.598 56.100 -0.033 0.000 0.967 73 R CB -0.868 29.415 30.300 -0.029 0.000 0.861 73 R HN 0.392 nan 8.270 nan 0.000 0.442 74 A N 0.900 123.704 122.820 -0.027 0.000 2.121 74 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 74 A C 0.694 178.265 177.584 -0.021 0.000 1.154 74 A CA 0.427 52.450 52.037 -0.023 0.000 0.679 74 A CB -0.130 18.855 19.000 -0.024 0.000 0.795 74 A HN 0.098 nan 8.150 nan 0.000 0.458 75 D N -0.642 119.744 120.400 -0.023 0.000 2.280 75 D HA 0.395 5.035 4.640 -0.000 0.000 0.243 75 D C 1.413 177.702 176.300 -0.018 0.000 1.129 75 D CA 0.486 54.474 54.000 -0.020 0.000 0.848 75 D CB 1.424 42.212 40.800 -0.021 0.000 1.107 75 D HN 0.041 nan 8.370 nan 0.000 0.471 76 G N 3.200 111.991 108.800 -0.014 0.000 2.469 76 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 76 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 76 G C 1.360 176.252 174.900 -0.012 0.000 1.150 76 G CA 1.088 46.181 45.100 -0.013 0.000 0.763 76 G HN 0.604 nan 8.290 nan 0.000 0.561 77 A N 0.218 123.032 122.820 -0.009 0.000 1.972 77 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 77 A C 2.208 179.787 177.584 -0.007 0.000 1.169 77 A CA 1.523 53.557 52.037 -0.006 0.000 0.635 77 A CB -0.201 18.799 19.000 -0.000 0.000 0.810 77 A HN 0.422 nan 8.150 nan 0.000 0.446 78 M N -1.293 118.299 119.600 -0.014 0.000 2.484 78 M HA 0.151 4.631 4.480 -0.000 0.000 0.307 78 M C 1.636 177.918 176.300 -0.031 0.000 1.149 78 M CA 0.188 55.476 55.300 -0.020 0.000 0.972 78 M CB 0.498 33.084 32.600 -0.024 0.000 1.400 78 M HN 0.324 nan 8.290 nan 0.000 0.508 79 S N 1.396 117.080 115.700 -0.027 0.000 2.382 79 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 79 S C 1.829 176.406 174.600 -0.039 0.000 1.027 79 S CA 1.682 59.864 58.200 -0.031 0.000 0.991 79 S CB 0.138 63.324 63.200 -0.023 0.000 0.823 79 S HN 0.594 nan 8.310 nan 0.000 0.469 80 A N 0.489 123.285 122.820 -0.040 0.000 2.251 80 A HA 0.409 4.729 4.320 -0.000 0.000 0.209 80 A C 0.593 178.131 177.584 -0.076 0.000 1.187 80 A CA -0.227 51.781 52.037 -0.049 0.000 0.823 80 A CB -0.269 18.708 19.000 -0.037 0.000 0.846 80 A HN 0.502 nan 8.150 nan 0.000 0.486 81 L N 1.379 122.551 121.223 -0.086 0.000 2.462 81 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 81 L C -2.362 174.374 176.870 -0.223 0.000 1.166 81 L CA -1.574 53.187 54.840 -0.133 0.000 0.880 81 L CB 0.695 42.696 42.059 -0.098 0.000 1.142 81 L HN 0.072 nan 8.230 nan 0.000 0.473 82 P HA 0.127 nan 4.420 nan 0.000 0.276 82 P C -1.039 175.857 177.300 -0.674 0.000 1.235 82 P CA -0.160 62.579 63.100 -0.602 0.000 0.772 82 P CB 1.082 32.178 31.700 -1.006 0.000 0.871 83 V N 5.191 124.879 119.914 -0.376 0.000 2.376 83 V HA 0.268 4.388 4.120 -0.000 0.000 0.287 83 V C -0.271 175.782 176.094 -0.069 0.000 1.015 83 V CA -0.623 61.564 62.300 -0.188 0.000 0.834 83 V CB 1.492 33.263 31.823 -0.086 0.000 1.001 83 V HN 0.360 nan 8.190 nan 0.000 0.428 84 L N 6.687 127.940 121.223 0.051 0.000 2.272 84 L HA 0.614 4.954 4.340 -0.000 0.000 0.289 84 L C -0.146 176.797 176.870 0.121 0.000 1.032 84 L CA -0.010 54.902 54.840 0.120 0.000 0.810 84 L CB 1.267 43.465 42.059 0.231 0.000 1.205 84 L HN 0.488 nan 8.230 nan 0.000 0.422 85 M N 4.209 123.891 119.600 0.138 0.000 2.144 85 M HA 0.318 4.798 4.480 -0.000 0.000 0.356 85 M C 0.215 176.609 176.300 0.157 0.000 1.217 85 M CA -0.246 55.173 55.300 0.198 0.000 1.087 85 M CB 0.830 33.612 32.600 0.303 0.000 1.609 85 M HN 0.712 nan 8.290 nan 0.000 0.467 86 T N 0.165 114.815 114.554 0.159 0.000 2.829 86 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 86 T C -0.006 174.801 174.700 0.178 0.000 0.990 86 T CA -0.586 61.588 62.100 0.123 0.000 1.028 86 T CB 2.065 71.027 68.868 0.157 0.000 0.951 86 T HN 0.728 nan 8.240 nan 0.000 0.460 87 T N 0.283 114.916 114.554 0.132 0.000 2.754 87 T HA 0.704 5.053 4.350 -0.000 0.000 0.296 87 T C -1.738 173.006 174.700 0.073 0.000 1.205 87 T CA -0.441 61.705 62.100 0.077 0.000 1.009 87 T CB 1.303 70.108 68.868 -0.106 0.000 1.368 87 T HN 1.206 nan 8.240 nan 0.000 0.509 88 A N 1.349 124.185 122.820 0.028 0.000 2.330 88 A HA 0.767 5.087 4.320 -0.000 0.000 0.313 88 A C 0.582 178.158 177.584 -0.014 0.000 1.124 88 A CA 0.576 52.632 52.037 0.033 0.000 0.774 88 A CB 0.678 19.706 19.000 0.046 0.000 1.198 88 A HN 1.215 nan 8.150 nan 0.000 0.465 89 E N 1.976 122.175 120.200 -0.001 0.000 4.625 89 E HA -0.295 4.055 4.350 -0.000 0.000 0.165 89 E C 0.598 177.171 176.600 -0.046 0.000 1.173 89 E CA 1.726 58.113 56.400 -0.020 0.000 2.452 89 E CB -1.619 28.061 29.700 -0.033 0.000 1.745 89 E HN 2.781 nan 8.360 nan 0.000 0.486 90 A N 1.028 123.779 122.820 -0.114 0.000 2.546 90 A HA -0.235 4.085 4.320 -0.000 0.000 0.295 90 A C 0.097 177.554 177.584 -0.212 0.000 1.455 90 A CA 1.933 53.848 52.037 -0.204 0.000 0.730 90 A CB -1.956 16.997 19.000 -0.077 0.000 1.111 90 A HN 0.505 nan 8.150 nan 0.000 0.411 91 K N 0.904 121.175 120.400 -0.214 0.000 2.326 91 K HA 0.389 4.709 4.320 -0.000 0.000 0.275 91 K C 1.341 177.821 176.600 -0.199 0.000 1.018 91 K CA -0.112 56.078 56.287 -0.162 0.000 0.962 91 K CB 0.809 33.237 32.500 -0.121 0.000 0.953 91 K HN 0.605 nan 8.250 nan 0.000 0.475 92 K N 2.140 122.453 120.400 -0.145 0.000 2.044 92 K HA -0.330 3.990 4.320 -0.000 0.000 0.224 92 K C 1.239 177.750 176.600 -0.149 0.000 1.056 92 K CA 1.881 58.084 56.287 -0.139 0.000 0.962 92 K CB -0.505 31.945 32.500 -0.083 0.000 0.730 92 K HN 0.612 nan 8.250 nan 0.000 0.453 93 E N 0.752 120.887 120.200 -0.107 0.000 2.147 93 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 93 E C 1.906 178.447 176.600 -0.098 0.000 1.005 93 E CA 1.227 57.583 56.400 -0.074 0.000 0.810 93 E CB -0.427 29.253 29.700 -0.033 0.000 0.736 93 E HN 0.431 nan 8.360 nan 0.000 0.460 94 N N 0.518 119.091 118.700 -0.212 0.000 2.106 94 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 94 N C 2.082 177.331 175.510 -0.435 0.000 1.029 94 N CA 0.751 53.556 53.050 -0.407 0.000 0.848 94 N CB -0.330 37.681 38.487 -0.793 0.000 1.007 94 N HN 0.212 nan 8.380 nan 0.000 0.423 95 I N 0.310 120.597 120.570 -0.472 0.000 2.226 95 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 95 I C 1.587 177.563 176.117 -0.234 0.000 1.100 95 I CA 0.757 61.753 61.300 -0.507 0.000 1.374 95 I CB -0.186 37.461 38.000 -0.588 0.000 1.057 95 I HN 0.018 nan 8.210 nan 0.000 0.413 96 I N 1.109 121.588 120.570 -0.152 0.000 2.252 96 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 96 I C 2.679 178.790 176.117 -0.010 0.000 1.102 96 I CA 1.601 62.862 61.300 -0.064 0.000 1.385 96 I CB -0.841 37.130 38.000 -0.048 0.000 1.064 96 I HN 0.125 nan 8.210 nan 0.000 0.414 97 A N 0.102 122.938 122.820 0.026 0.000 1.898 97 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 97 A C 2.507 180.188 177.584 0.162 0.000 1.181 97 A CA 1.694 53.802 52.037 0.118 0.000 0.620 97 A CB -1.039 18.097 19.000 0.227 0.000 0.819 97 A HN 0.380 nan 8.150 nan 0.000 0.442 98 A N -0.103 122.830 122.820 0.189 0.000 1.898 98 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 98 A C 2.493 180.136 177.584 0.098 0.000 1.181 98 A CA 1.965 54.131 52.037 0.215 0.000 0.620 98 A CB -0.985 18.122 19.000 0.179 0.000 0.819 98 A HN 0.975 nan 8.150 nan 0.000 0.442 99 A N 0.559 123.403 122.820 0.039 0.000 1.858 99 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 99 A C 2.221 179.824 177.584 0.031 0.000 1.190 99 A CA 1.895 53.951 52.037 0.031 0.000 0.617 99 A CB -0.823 18.181 19.000 0.006 0.000 0.827 99 A HN 0.772 nan 8.150 nan 0.000 0.443 100 Q N -0.931 118.886 119.800 0.028 0.000 2.297 100 Q HA 0.169 4.509 4.340 -0.000 0.000 0.204 100 Q C 1.760 177.774 176.000 0.023 0.000 0.962 100 Q CA 1.179 56.995 55.803 0.022 0.000 0.879 100 Q CB -0.395 28.353 28.738 0.017 0.000 0.947 100 Q HN 0.495 nan 8.270 nan 0.000 0.462 101 A N 1.229 124.071 122.820 0.037 0.000 2.167 101 A HA 0.324 4.644 4.320 -0.000 0.000 0.214 101 A C 1.585 179.179 177.584 0.016 0.000 1.151 101 A CA 0.737 52.789 52.037 0.025 0.000 0.735 101 A CB -0.403 18.618 19.000 0.035 0.000 0.802 101 A HN 0.748 nan 8.150 nan 0.000 0.467 102 G N -1.876 106.937 108.800 0.023 0.000 2.167 102 G HA2 0.213 4.173 3.960 -0.000 0.000 0.194 102 G HA3 0.213 4.173 3.960 -0.000 0.000 0.194 102 G C 0.223 175.130 174.900 0.012 0.000 1.027 102 G CA 0.122 45.229 45.100 0.011 0.000 0.717 102 G HN 1.434 nan 8.290 nan 0.000 0.501 103 A N -0.108 122.735 122.820 0.039 0.000 2.407 103 A HA 0.756 5.076 4.320 -0.000 0.000 0.248 103 A C 1.519 179.121 177.584 0.029 0.000 1.082 103 A CA 0.958 53.024 52.037 0.048 0.000 0.785 103 A CB 0.562 19.628 19.000 0.110 0.000 1.020 103 A HN 0.999 nan 8.150 nan 0.000 0.489 104 S N 0.267 115.966 115.700 -0.002 0.000 2.470 104 S HA 0.398 4.868 4.470 -0.000 0.000 0.225 104 S C 0.854 175.462 174.600 0.014 0.000 1.006 104 S CA 0.704 58.891 58.200 -0.022 0.000 0.934 104 S CB -0.016 63.122 63.200 -0.105 0.000 0.778 104 S HN 1.622 nan 8.310 nan 0.000 0.517 105 G N 0.352 109.182 108.800 0.050 0.000 2.338 105 G HA2 0.479 4.439 3.960 -0.000 0.000 0.295 105 G HA3 0.479 4.439 3.960 -0.000 0.000 0.295 105 G C -2.012 172.954 174.900 0.110 0.000 1.461 105 G CA -0.907 44.224 45.100 0.051 0.000 0.817 105 G HN 0.264 nan 8.290 nan 0.000 0.556 106 Y N -1.773 118.502 120.300 -0.042 0.000 2.534 106 Y HA 0.864 5.414 4.550 -0.000 0.000 0.345 106 Y C -1.243 174.595 175.900 -0.104 0.000 1.031 106 Y CA -1.742 56.322 58.100 -0.059 0.000 1.022 106 Y CB 1.928 40.345 38.460 -0.071 0.000 1.292 106 Y HN 0.984 nan 8.280 nan 0.000 0.459 107 V N 3.137 122.950 119.914 -0.170 0.000 2.925 107 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 107 V C -1.518 174.537 176.094 -0.065 0.000 1.104 107 V CA -0.882 61.241 62.300 -0.295 0.000 0.954 107 V CB 2.363 33.869 31.823 -0.529 0.000 1.022 107 V HN 0.845 nan 8.190 nan 0.000 0.427 108 V N 5.966 125.885 119.914 0.008 0.000 2.394 108 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 108 V C 0.094 176.337 176.094 0.249 0.000 1.031 108 V CA -0.805 61.568 62.300 0.121 0.000 0.881 108 V CB 1.427 33.312 31.823 0.104 0.000 0.982 108 V HN 0.881 nan 8.190 nan 0.000 0.451 109 K N 4.958 125.527 120.400 0.282 0.000 2.218 109 K HA 0.465 4.785 4.320 -0.000 0.000 0.276 109 K C -2.554 174.128 176.600 0.138 0.000 1.022 109 K CA -1.399 55.073 56.287 0.307 0.000 0.946 109 K CB 0.460 33.100 32.500 0.233 0.000 1.000 109 K HN 0.429 nan 8.250 nan 0.000 0.468 110 P HA 0.160 nan 4.420 nan 0.000 0.293 110 P C -1.165 176.155 177.300 0.033 0.000 1.313 110 P CA -0.457 62.627 63.100 -0.026 0.000 0.787 110 P CB 0.331 31.991 31.700 -0.066 0.000 0.910 111 F N -0.242 119.706 119.950 -0.004 0.000 2.497 111 F HA 0.814 5.342 4.527 0.000 0.000 0.331 111 F C 0.531 176.322 175.800 -0.015 0.000 1.060 111 F CA -1.060 56.932 58.000 -0.013 0.000 0.989 111 F CB 0.423 39.412 39.000 -0.019 0.000 1.245 111 F HN 0.241 nan 8.300 nan 0.000 0.486 112 T N -1.829 112.803 114.554 0.130 0.000 2.948 112 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 112 T C 0.976 175.745 174.700 0.115 0.000 1.019 112 T CA -0.326 61.793 62.100 0.031 0.000 1.013 112 T CB 1.415 70.294 68.868 0.020 0.000 1.117 112 T HN 0.990 nan 8.240 nan 0.000 0.533 113 A N 0.669 123.519 122.820 0.050 0.000 1.978 113 A HA 0.167 4.487 4.320 -0.000 0.000 0.220 113 A C 2.570 180.192 177.584 0.064 0.000 1.170 113 A CA 1.964 54.041 52.037 0.067 0.000 0.636 113 A CB -1.545 17.468 19.000 0.022 0.000 0.810 113 A HN 1.264 nan 8.150 nan 0.000 0.448 114 A N -1.094 121.753 122.820 0.045 0.000 1.902 114 A HA -0.072 4.247 4.320 -0.000 0.000 0.217 114 A C 2.300 179.904 177.584 0.033 0.000 1.181 114 A CA 2.234 54.289 52.037 0.030 0.000 0.623 114 A CB -1.133 17.878 19.000 0.019 0.000 0.818 114 A HN 0.423 nan 8.150 nan 0.000 0.443 115 T N -0.054 114.536 114.554 0.060 0.000 2.857 115 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 115 T C 1.825 176.533 174.700 0.013 0.000 1.048 115 T CA 1.374 63.501 62.100 0.045 0.000 1.139 115 T CB -0.286 68.644 68.868 0.102 0.000 0.874 115 T HN 0.321 nan 8.240 nan 0.000 0.455 116 L N 1.560 122.836 121.223 0.087 0.000 2.056 116 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 116 L C 2.411 179.258 176.870 -0.039 0.000 1.078 116 L CA 1.860 56.707 54.840 0.011 0.000 0.749 116 L CB -0.699 41.461 42.059 0.168 0.000 0.901 116 L HN 0.240 nan 8.230 nan 0.000 0.433 117 E N -0.390 119.812 120.200 0.004 0.000 2.085 117 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 117 E C 1.934 178.506 176.600 -0.046 0.000 0.994 117 E CA 1.709 58.108 56.400 -0.002 0.000 0.801 117 E CB -0.117 29.598 29.700 0.024 0.000 0.743 117 E HN 0.688 nan 8.360 nan 0.000 0.453 118 E N 0.197 120.370 120.200 -0.044 0.000 2.058 118 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 118 E C 2.220 178.758 176.600 -0.103 0.000 0.997 118 E CA 1.043 57.408 56.400 -0.058 0.000 0.801 118 E CB 0.023 29.694 29.700 -0.049 0.000 0.746 118 E HN 0.113 nan 8.360 nan 0.000 0.450 119 K N 0.801 121.122 120.400 -0.133 0.000 2.026 119 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 119 K C 2.294 178.768 176.600 -0.210 0.000 1.048 119 K CA 0.876 57.063 56.287 -0.166 0.000 0.929 119 K CB -0.554 31.828 32.500 -0.196 0.000 0.713 119 K HN 0.210 nan 8.250 nan 0.000 0.439 120 L N 0.998 122.047 121.223 -0.290 0.000 2.079 120 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 120 L C 2.021 178.369 176.870 -0.871 0.000 1.081 120 L CA 1.344 55.802 54.840 -0.635 0.000 0.752 120 L CB -0.537 41.172 42.059 -0.584 0.000 0.896 120 L HN 0.344 nan 8.230 nan 0.000 0.433 121 N N -0.300 118.172 118.700 -0.381 0.000 2.216 121 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 121 N C 1.724 177.192 175.510 -0.070 0.000 1.017 121 N CA 0.764 53.722 53.050 -0.152 0.000 0.861 121 N CB 0.095 38.567 38.487 -0.025 0.000 0.986 121 N HN 0.336 nan 8.380 nan 0.000 0.428 122 K N 0.763 121.109 120.400 -0.090 0.000 2.097 122 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 122 K C 1.881 178.477 176.600 -0.007 0.000 1.050 122 K CA 0.794 57.060 56.287 -0.035 0.000 0.938 122 K CB 0.005 32.475 32.500 -0.050 0.000 0.718 122 K HN 0.188 nan 8.250 nan 0.000 0.442 123 I N 0.457 120.998 120.570 -0.048 0.000 2.133 123 I HA -0.264 3.906 4.170 -0.000 0.000 0.238 123 I C 2.008 178.254 176.117 0.215 0.000 1.074 123 I CA 1.172 62.503 61.300 0.051 0.000 1.342 123 I CB -0.340 37.712 38.000 0.087 0.000 1.053 123 I HN -0.005 nan 8.210 nan 0.000 0.404 124 F N 1.442 121.472 119.950 0.134 0.000 2.120 124 F HA -0.247 4.280 4.527 -0.001 0.000 0.300 124 F C 2.581 178.424 175.800 0.072 0.000 1.095 124 F CA 1.244 59.312 58.000 0.113 0.000 1.249 124 F CB -1.389 37.684 39.000 0.123 0.000 0.995 124 F HN 0.197 nan 8.300 nan 0.000 0.480 125 E N 0.223 120.571 120.200 0.246 0.000 2.058 125 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 125 E C 2.173 178.837 176.600 0.105 0.000 0.997 125 E CA 1.545 58.030 56.400 0.143 0.000 0.801 125 E CB -0.189 29.567 29.700 0.093 0.000 0.746 125 E HN 0.422 nan 8.360 nan 0.000 0.450 126 K N 0.438 120.895 120.400 0.094 0.000 2.026 126 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 126 K C 2.147 178.788 176.600 0.070 0.000 1.048 126 K CA 1.024 57.351 56.287 0.066 0.000 0.929 126 K CB -0.115 32.416 32.500 0.052 0.000 0.713 126 K HN 0.136 nan 8.250 nan 0.000 0.439 127 L N -0.373 120.909 121.223 0.099 0.000 2.478 127 L HA 0.038 4.378 4.340 -0.000 0.000 0.223 127 L C 1.366 178.277 176.870 0.068 0.000 1.140 127 L CA 0.680 55.569 54.840 0.081 0.000 0.842 127 L CB -0.482 41.640 42.059 0.104 0.000 0.953 127 L HN 0.528 nan 8.230 nan 0.000 0.452 128 G N 0.819 109.670 108.800 0.086 0.000 2.162 128 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 128 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 128 G C 0.380 175.309 174.900 0.048 0.000 0.976 128 G CA 0.648 45.786 45.100 0.063 0.000 0.655 128 G HN 0.433 nan 8.290 nan 0.000 0.533 129 M N 0.000 119.629 119.600 0.048 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.267 55.300 -0.054 0.000 0.988 129 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411