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 2q48_1_A DATA FIRST_RESID 20 DATA SEQUENCE HLVFTEFKQX LLVEAQKVGD AVTFYKSAFG AIESXXXXXX XXXXXXXXXH DATA SEQUENCE VLSSELNLAG SSFVVCDVSS LPGFSTAKSE GSGVTFLLGT KDAEAAVAKA DATA SEQUENCE VDAGAVKVEV TEAEVELGFK GKVTDPFGVT WIFAE 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.266 175.328 -0.103 0.000 0.993 20 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 20 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 21 L N 3.301 124.466 121.223 -0.096 0.000 2.295 21 L HA 0.754 5.093 4.340 -0.002 0.000 0.285 21 L C -0.849 175.799 176.870 -0.370 0.000 1.035 21 L CA -0.580 54.130 54.840 -0.217 0.000 0.806 21 L CB 1.303 43.219 42.059 -0.238 0.000 1.214 21 L HN 0.476 nan 8.230 nan 0.000 0.426 22 V N 5.317 124.977 119.914 -0.423 0.000 3.001 22 V HA 0.612 4.731 4.120 -0.002 0.000 0.314 22 V C -1.156 174.560 176.094 -0.630 0.000 1.099 22 V CA -0.583 61.459 62.300 -0.431 0.000 0.989 22 V CB 2.103 33.837 31.823 -0.149 0.000 1.040 22 V HN 0.585 nan 8.190 nan 0.000 0.434 23 F N 2.490 122.448 119.950 0.014 0.000 2.436 23 F HA 0.431 4.954 4.527 -0.007 0.000 0.340 23 F C 1.489 177.311 175.800 0.038 0.000 1.113 23 F CA -0.126 57.888 58.000 0.023 0.000 1.022 23 F CB 2.029 41.036 39.000 0.012 0.000 1.128 23 F HN 0.634 nan 8.300 nan 0.000 0.466 24 T N -1.587 113.087 114.554 0.199 0.000 3.160 24 T HA 0.162 4.511 4.350 -0.002 0.000 0.257 24 T C -0.039 174.746 174.700 0.141 0.000 1.147 24 T CA 0.589 62.767 62.100 0.130 0.000 1.064 24 T CB -0.723 68.199 68.868 0.090 0.000 0.949 24 T HN 0.781 nan 8.240 nan 0.000 0.526 25 E N -0.684 119.633 120.200 0.194 0.000 2.374 25 E HA 0.396 4.745 4.350 -0.002 0.000 0.281 25 E C -2.025 174.725 176.600 0.250 0.000 1.170 25 E CA -1.135 55.372 56.400 0.179 0.000 0.919 25 E CB 0.054 29.822 29.700 0.114 0.000 1.218 25 E HN 0.050 nan 8.360 nan 0.000 0.425 26 F N 1.730 121.700 119.950 0.032 0.000 2.671 26 F HA 0.586 5.111 4.527 -0.005 0.000 0.332 26 F C -1.561 174.243 175.800 0.007 0.000 1.189 26 F CA -0.470 57.529 58.000 -0.000 0.000 0.988 26 F CB 1.322 40.313 39.000 -0.014 0.000 1.258 26 F HN 0.501 nan 8.300 nan 0.000 0.471 27 K N 5.664 125.956 120.400 -0.180 0.000 2.328 27 K HA 0.497 4.816 4.320 -0.002 0.000 0.246 27 K C -0.847 175.569 176.600 -0.306 0.000 0.955 27 K CA -1.018 55.098 56.287 -0.286 0.000 0.817 27 K CB 2.899 35.339 32.500 -0.099 0.000 1.208 27 K HN 0.726 nan 8.250 nan 0.000 0.432 31 L N 4.596 125.849 121.223 0.050 0.000 2.439 31 L HA 0.631 4.970 4.340 -0.002 0.000 0.269 31 L C 0.144 177.059 176.870 0.075 0.000 1.179 31 L CA -0.530 54.320 54.840 0.016 0.000 0.828 31 L CB 1.263 43.314 42.059 -0.013 0.000 1.106 31 L HN 0.444 nan 8.230 nan 0.000 0.467 32 V N -1.701 118.248 119.914 0.059 0.000 3.078 32 V HA 0.543 4.662 4.120 -0.002 0.000 0.311 32 V C -0.141 176.006 176.094 0.089 0.000 1.138 32 V CA -1.114 61.249 62.300 0.106 0.000 1.007 32 V CB 1.913 33.768 31.823 0.054 0.000 1.045 32 V HN 0.639 nan 8.190 nan 0.000 0.432 33 E N 1.354 121.627 120.200 0.123 0.000 2.569 33 E HA 0.374 4.723 4.350 -0.002 0.000 0.258 33 E C 0.602 177.242 176.600 0.068 0.000 1.390 33 E CA 0.465 56.918 56.400 0.089 0.000 1.049 33 E CB 0.383 30.138 29.700 0.091 0.000 1.009 33 E HN 1.201 nan 8.360 nan 0.000 0.580 34 A N 1.043 123.895 122.820 0.054 0.000 2.477 34 A HA 0.045 4.364 4.320 -0.002 0.000 0.246 34 A C 0.275 177.885 177.584 0.043 0.000 1.078 34 A CA -0.141 51.920 52.037 0.040 0.000 0.770 34 A CB 0.076 19.095 19.000 0.031 0.000 1.011 34 A HN 0.547 nan 8.150 nan 0.000 0.494 35 Q N 0.231 120.051 119.800 0.033 0.000 2.481 35 Q HA -0.174 4.165 4.340 -0.002 0.000 0.258 35 Q C 0.508 176.538 176.000 0.049 0.000 0.961 35 Q CA 1.761 57.584 55.803 0.033 0.000 1.121 35 Q CB -1.508 27.247 28.738 0.028 0.000 1.503 35 Q HN 0.875 nan 8.270 nan 0.000 0.544 36 K N -0.205 120.233 120.400 0.063 0.000 2.361 36 K HA 0.211 4.530 4.320 -0.002 0.000 0.194 36 K C 1.859 178.469 176.600 0.016 0.000 1.032 36 K CA 0.479 56.822 56.287 0.093 0.000 1.048 36 K CB 0.363 32.974 32.500 0.184 0.000 0.842 36 K HN 0.147 nan 8.250 nan 0.000 0.526 37 V N 1.108 121.020 119.914 -0.003 0.000 2.453 37 V HA -0.240 3.879 4.120 -0.002 0.000 0.252 37 V C 2.270 178.345 176.094 -0.032 0.000 1.068 37 V CA 2.381 64.661 62.300 -0.033 0.000 1.070 37 V CB -0.879 30.940 31.823 -0.008 0.000 0.664 37 V HN 0.405 nan 8.190 nan 0.000 0.461 38 G N -0.782 108.019 108.800 0.002 0.000 2.408 38 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.215 38 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.215 38 G C 1.208 176.129 174.900 0.035 0.000 1.156 38 G CA 0.740 45.849 45.100 0.016 0.000 0.793 38 G HN 0.510 nan 8.290 nan 0.000 0.535 39 D N 1.271 121.713 120.400 0.070 0.000 2.117 39 D HA -0.016 4.623 4.640 -0.002 0.000 0.198 39 D C 2.821 179.217 176.300 0.160 0.000 0.982 39 D CA 1.112 55.208 54.000 0.160 0.000 0.828 39 D CB -0.469 40.497 40.800 0.277 0.000 0.967 39 D HN 0.275 nan 8.370 nan 0.000 0.464 40 A N 0.937 123.674 122.820 -0.139 0.000 1.859 40 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 40 A C 2.576 180.049 177.584 -0.185 0.000 1.198 40 A CA 1.778 53.436 52.037 -0.632 0.000 0.629 40 A CB -1.022 17.494 19.000 -0.807 0.000 0.830 40 A HN 0.143 nan 8.150 nan 0.000 0.446 41 V N 0.119 120.033 119.914 0.000 0.000 2.332 41 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 41 V C 2.775 178.916 176.094 0.078 0.000 1.055 41 V CA 2.550 64.911 62.300 0.102 0.000 1.038 41 V CB -1.373 30.474 31.823 0.040 0.000 0.651 41 V HN 0.695 nan 8.190 nan 0.000 0.450 42 T N 0.131 114.717 114.554 0.055 0.000 2.684 42 T HA -0.253 4.096 4.350 -0.002 0.000 0.267 42 T C 1.686 176.426 174.700 0.067 0.000 1.036 42 T CA 2.169 64.305 62.100 0.060 0.000 1.148 42 T CB -0.459 68.457 68.868 0.080 0.000 0.863 42 T HN 0.498 nan 8.240 nan 0.000 0.436 43 F N 0.889 120.808 119.950 -0.053 0.000 2.186 43 F HA -0.049 4.477 4.527 -0.003 0.000 0.299 43 F C 1.890 177.619 175.800 -0.119 0.000 1.090 43 F CA 0.801 58.744 58.000 -0.094 0.000 1.307 43 F CB -0.388 38.601 39.000 -0.019 0.000 1.019 43 F HN 0.101 nan 8.300 nan 0.000 0.489 44 Y N 0.626 120.950 120.300 0.040 0.000 2.314 44 Y HA -0.045 4.503 4.550 -0.002 0.000 0.293 44 Y C 2.368 178.215 175.900 -0.089 0.000 1.129 44 Y CA 0.963 59.053 58.100 -0.016 0.000 1.201 44 Y CB -0.921 37.728 38.460 0.316 0.000 0.999 44 Y HN 0.029 nan 8.280 nan 0.000 0.541 45 K N -0.590 119.847 120.400 0.063 0.000 2.097 45 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 45 K C 2.299 178.847 176.600 -0.086 0.000 1.050 45 K CA 1.451 57.742 56.287 0.006 0.000 0.938 45 K CB -0.115 32.387 32.500 0.004 0.000 0.718 45 K HN 0.123 nan 8.250 nan 0.000 0.442 46 S N 0.309 115.896 115.700 -0.188 0.000 2.348 46 S HA -0.042 4.427 4.470 -0.002 0.000 0.219 46 S C 1.985 176.349 174.600 -0.393 0.000 1.033 46 S CA 1.033 59.084 58.200 -0.249 0.000 0.974 46 S CB -0.029 63.036 63.200 -0.226 0.000 0.868 46 S HN 0.407 nan 8.310 nan 0.000 0.459 47 A N -0.214 122.152 122.820 -0.756 0.000 2.067 47 A HA 0.129 4.448 4.320 -0.002 0.000 0.219 47 A C 1.254 178.254 177.584 -0.974 0.000 1.158 47 A CA 1.191 52.610 52.037 -1.030 0.000 0.661 47 A CB -0.318 17.589 19.000 -1.822 0.000 0.801 47 A HN 0.516 nan 8.150 nan 0.000 0.452 48 F N -2.805 117.004 119.950 -0.235 0.000 2.876 48 F HA 0.384 4.910 4.527 -0.002 0.000 0.344 48 F C 1.579 177.322 175.800 -0.094 0.000 1.029 48 F CA -0.126 57.779 58.000 -0.158 0.000 1.154 48 F CB 0.007 38.880 39.000 -0.212 0.000 1.040 48 F HN 0.276 nan 8.300 nan 0.000 0.576 49 G N 1.386 110.213 108.800 0.046 0.000 2.149 49 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.235 49 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.235 49 G C 0.455 175.389 174.900 0.057 0.000 1.018 49 G CA -0.067 45.050 45.100 0.029 0.000 0.728 49 G HN 0.655 nan 8.290 nan 0.000 0.508 50 A N -0.699 122.184 122.820 0.105 0.000 2.492 50 A HA 0.580 4.899 4.320 -0.002 0.000 0.236 50 A C 0.608 178.205 177.584 0.022 0.000 1.078 50 A CA 0.652 52.739 52.037 0.083 0.000 0.773 50 A CB 0.310 19.388 19.000 0.130 0.000 1.023 50 A HN 0.968 nan 8.150 nan 0.000 0.504 51 I N 0.628 121.189 120.570 -0.015 0.000 2.406 51 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 51 I C 0.300 176.376 176.117 -0.068 0.000 0.999 51 I CA -0.273 61.008 61.300 -0.032 0.000 1.124 51 I CB 1.747 39.731 38.000 -0.026 0.000 1.289 51 I HN 0.864 nan 8.210 nan 0.000 0.441 52 E N 5.404 125.568 120.200 -0.061 0.000 2.313 52 E HA 0.417 4.766 4.350 -0.002 0.000 0.276 52 E C -0.521 176.034 176.600 -0.074 0.000 1.031 52 E CA 0.122 56.474 56.400 -0.081 0.000 0.857 52 E CB 0.755 30.421 29.700 -0.057 0.000 1.040 52 E HN 0.728 nan 8.360 nan 0.000 0.408 70 V N 1.523 121.614 119.914 0.295 0.000 2.521 70 V HA 0.139 4.258 4.120 -0.002 0.000 0.286 70 V C 0.006 176.260 176.094 0.266 0.000 1.034 70 V CA -0.220 62.187 62.300 0.178 0.000 1.045 70 V CB 0.327 32.195 31.823 0.074 0.000 0.974 70 V HN 0.622 nan 8.190 nan 0.000 0.480 71 L N 6.970 128.277 121.223 0.139 0.000 2.257 71 L HA 0.712 5.051 4.340 -0.002 0.000 0.290 71 L C 0.158 177.056 176.870 0.048 0.000 1.044 71 L CA 0.634 55.543 54.840 0.114 0.000 0.810 71 L CB 0.769 42.859 42.059 0.051 0.000 1.193 71 L HN 0.909 nan 8.230 nan 0.000 0.425 72 S N 2.484 118.204 115.700 0.034 0.000 2.615 72 S HA 0.828 5.297 4.470 -0.002 0.000 0.269 72 S C -0.875 173.711 174.600 -0.024 0.000 1.161 72 S CA -0.648 57.548 58.200 -0.005 0.000 0.817 72 S CB 1.516 64.704 63.200 -0.018 0.000 1.131 72 S HN 0.800 nan 8.310 nan 0.000 0.467 73 S N -0.063 115.607 115.700 -0.049 0.000 2.572 73 S HA 0.481 4.950 4.470 -0.002 0.000 0.274 73 S C -1.528 172.987 174.600 -0.141 0.000 1.150 73 S CA -0.461 57.693 58.200 -0.076 0.000 0.944 73 S CB 1.542 64.706 63.200 -0.061 0.000 1.071 73 S HN 0.831 nan 8.310 nan 0.000 0.479 74 E N 4.236 124.342 120.200 -0.157 0.000 2.227 74 E HA 0.574 4.923 4.350 -0.002 0.000 0.282 74 E C -1.160 175.256 176.600 -0.306 0.000 1.015 74 E CA -0.506 55.756 56.400 -0.229 0.000 0.823 74 E CB 0.732 30.339 29.700 -0.155 0.000 1.081 74 E HN 0.627 nan 8.360 nan 0.000 0.396 75 L N 3.982 124.870 121.223 -0.557 0.000 2.354 75 L HA 0.497 4.836 4.340 -0.002 0.000 0.269 75 L C -0.351 176.243 176.870 -0.459 0.000 1.005 75 L CA -1.028 53.468 54.840 -0.574 0.000 0.819 75 L CB 1.964 43.485 42.059 -0.897 0.000 1.311 75 L HN 0.527 nan 8.230 nan 0.000 0.423 76 N N 3.840 122.418 118.700 -0.203 0.000 2.314 76 N HA 0.687 5.426 4.740 -0.002 0.000 0.294 76 N C -1.375 174.137 175.510 0.003 0.000 1.029 76 N CA -0.458 52.545 53.050 -0.078 0.000 0.845 76 N CB 2.882 41.332 38.487 -0.063 0.000 1.321 76 N HN 0.359 nan 8.380 nan 0.000 0.481 77 L N 0.876 122.125 121.223 0.044 0.000 2.455 77 L HA 0.472 4.811 4.340 -0.002 0.000 0.264 77 L C 0.524 177.411 176.870 0.029 0.000 0.968 77 L CA -0.719 54.151 54.840 0.051 0.000 0.827 77 L CB 2.004 44.105 42.059 0.070 0.000 1.317 77 L HN 0.707 nan 8.230 nan 0.000 0.407 78 A N 2.214 125.049 122.820 0.024 0.000 2.826 78 A HA -0.052 4.267 4.320 -0.002 0.000 0.274 78 A C 1.305 178.898 177.584 0.014 0.000 1.443 78 A CA 1.369 53.418 52.037 0.021 0.000 0.833 78 A CB -1.994 17.022 19.000 0.028 0.000 1.023 78 A HN 2.001 nan 8.150 nan 0.000 0.600 79 G N -3.273 105.532 108.800 0.009 0.000 2.143 79 G HA2 0.040 3.999 3.960 -0.002 0.000 0.249 79 G HA3 0.040 3.999 3.960 -0.002 0.000 0.249 79 G C 0.218 175.118 174.900 -0.000 0.000 0.981 79 G CA 0.833 45.935 45.100 0.003 0.000 0.665 79 G HN 1.994 nan 8.290 nan 0.000 0.528 80 S N -1.011 114.688 115.700 -0.001 0.000 2.627 80 S HA 0.894 5.363 4.470 -0.002 0.000 0.283 80 S C -0.032 174.562 174.600 -0.010 0.000 1.127 80 S CA 0.082 58.276 58.200 -0.011 0.000 0.863 80 S CB 2.305 65.496 63.200 -0.014 0.000 1.121 80 S HN 1.393 nan 8.310 nan 0.000 0.479 81 S N 0.713 116.396 115.700 -0.027 0.000 2.671 81 S HA 0.942 5.411 4.470 -0.002 0.000 0.299 81 S C -1.063 173.549 174.600 0.019 0.000 1.116 81 S CA -0.854 57.325 58.200 -0.036 0.000 0.912 81 S CB 1.151 64.290 63.200 -0.102 0.000 1.130 81 S HN 0.730 nan 8.310 nan 0.000 0.501 82 F N -1.649 118.182 119.950 -0.198 0.000 2.650 82 F HA 0.896 5.424 4.527 0.001 0.000 0.320 82 F C -1.594 174.128 175.800 -0.130 0.000 1.091 82 F CA -1.492 56.384 58.000 -0.208 0.000 0.962 82 F CB 1.023 39.827 39.000 -0.326 0.000 1.363 82 F HN 0.413 nan 8.300 nan 0.000 0.482 83 V N 2.252 122.182 119.914 0.027 0.000 2.482 83 V HA 0.431 4.550 4.120 -0.002 0.000 0.295 83 V C -0.625 175.491 176.094 0.036 0.000 1.026 83 V CA -0.864 61.397 62.300 -0.065 0.000 0.856 83 V CB 1.258 33.051 31.823 -0.049 0.000 1.001 83 V HN 0.772 nan 8.190 nan 0.000 0.424 84 V N 3.923 123.840 119.914 0.005 0.000 2.488 84 V HA 0.294 4.413 4.120 -0.002 0.000 0.277 84 V C 0.154 176.256 176.094 0.012 0.000 1.046 84 V CA -0.040 62.306 62.300 0.076 0.000 0.986 84 V CB 0.936 32.809 31.823 0.084 0.000 0.989 84 V HN 1.004 nan 8.190 nan 0.000 0.475 85 C N 3.920 123.223 119.300 0.005 0.000 2.507 85 C HA 0.406 4.865 4.460 -0.002 0.000 0.319 85 C C 0.021 174.992 174.990 -0.032 0.000 1.208 85 C CA -0.975 58.024 59.018 -0.032 0.000 1.619 85 C CB 1.486 29.177 27.740 -0.082 0.000 2.230 85 C HN 0.855 nan 8.230 nan 0.000 0.492 86 D N 1.609 121.995 120.400 -0.023 0.000 2.325 86 D HA 0.042 4.681 4.640 -0.002 0.000 0.251 86 D C 0.856 177.139 176.300 -0.028 0.000 1.196 86 D CA 0.248 54.242 54.000 -0.010 0.000 0.866 86 D CB 1.502 42.303 40.800 0.002 0.000 1.101 86 D HN 0.405 nan 8.370 nan 0.000 0.476 87 V N 4.015 123.919 119.914 -0.018 0.000 2.720 87 V HA -0.207 3.912 4.120 -0.002 0.000 0.256 87 V C 2.096 178.201 176.094 0.019 0.000 1.082 87 V CA 2.537 64.822 62.300 -0.024 0.000 1.101 87 V CB -0.330 31.507 31.823 0.024 0.000 0.693 87 V HN 0.704 nan 8.190 nan 0.000 0.479 88 S N -0.170 115.544 115.700 0.023 0.000 2.489 88 S HA -0.080 4.389 4.470 -0.002 0.000 0.228 88 S C 1.813 176.427 174.600 0.023 0.000 0.995 88 S CA 1.033 59.253 58.200 0.032 0.000 0.934 88 S CB -0.297 62.917 63.200 0.024 0.000 0.771 88 S HN 0.827 nan 8.310 nan 0.000 0.522 89 S N 0.534 116.239 115.700 0.008 0.000 2.556 89 S HA 0.385 4.854 4.470 -0.002 0.000 0.216 89 S C 0.242 174.854 174.600 0.019 0.000 0.970 89 S CA -0.671 57.533 58.200 0.006 0.000 0.912 89 S CB -0.490 62.709 63.200 -0.001 0.000 0.790 89 S HN 0.474 nan 8.310 nan 0.000 0.504 90 L N 3.682 124.915 121.223 0.016 0.000 2.276 90 L HA 0.508 4.847 4.340 -0.002 0.000 0.286 90 L C -2.409 174.558 176.870 0.163 0.000 1.024 90 L CA -2.343 52.519 54.840 0.036 0.000 0.826 90 L CB 1.448 43.409 42.059 -0.163 0.000 1.211 90 L HN 0.058 nan 8.230 nan 0.000 0.422 91 P HA 0.145 nan 4.420 nan 0.000 0.271 91 P C 0.693 178.119 177.300 0.211 0.000 1.216 91 P CA 0.481 63.669 63.100 0.147 0.000 0.776 91 P CB 1.708 33.467 31.700 0.098 0.000 0.881 92 G N 1.408 110.291 108.800 0.138 0.000 2.279 92 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.223 92 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.223 92 G C -0.227 174.645 174.900 -0.047 0.000 1.015 92 G CA -0.429 44.695 45.100 0.039 0.000 0.621 92 G HN 0.439 nan 8.290 nan 0.000 0.506 93 F N 1.439 121.400 119.950 0.018 0.000 2.399 93 F HA 0.609 5.135 4.527 -0.002 0.000 0.328 93 F C 1.570 177.380 175.800 0.016 0.000 1.084 93 F CA 0.047 58.058 58.000 0.018 0.000 1.053 93 F CB 2.038 41.051 39.000 0.022 0.000 1.209 93 F HN 0.152 nan 8.300 nan 0.000 0.502 94 S N -0.996 114.807 115.700 0.172 0.000 2.566 94 S HA 0.228 4.697 4.470 -0.002 0.000 0.234 94 S C 0.449 175.114 174.600 0.109 0.000 1.075 94 S CA 0.633 58.897 58.200 0.107 0.000 0.926 94 S CB -0.011 63.222 63.200 0.054 0.000 0.811 94 S HN 0.740 nan 8.310 nan 0.000 0.518 95 T N -2.536 112.094 114.554 0.127 0.000 2.843 95 T HA 0.784 5.133 4.350 -0.002 0.000 0.302 95 T C 0.430 175.200 174.700 0.117 0.000 1.232 95 T CA -0.273 61.887 62.100 0.100 0.000 1.009 95 T CB 1.301 70.210 68.868 0.068 0.000 1.254 95 T HN 0.303 nan 8.240 nan 0.000 0.504 96 A N 0.180 123.053 122.820 0.089 0.000 2.208 96 A HA 0.315 4.634 4.320 -0.002 0.000 0.209 96 A C 1.140 178.770 177.584 0.076 0.000 1.161 96 A CA 0.237 52.324 52.037 0.085 0.000 0.782 96 A CB -0.727 18.324 19.000 0.085 0.000 0.816 96 A HN 0.849 nan 8.150 nan 0.000 0.477 97 K N -0.435 120.004 120.400 0.065 0.000 3.088 97 K HA -0.186 4.133 4.320 -0.002 0.000 0.273 97 K C 1.146 177.766 176.600 0.034 0.000 1.111 97 K CA 1.031 57.344 56.287 0.043 0.000 0.803 97 K CB -2.645 29.878 32.500 0.038 0.000 1.226 97 K HN 0.886 nan 8.250 nan 0.000 0.485 98 S N -0.740 114.989 115.700 0.048 0.000 2.442 98 S HA -0.140 4.329 4.470 -0.002 0.000 0.236 98 S C 1.503 176.115 174.600 0.019 0.000 1.007 98 S CA 1.257 59.488 58.200 0.050 0.000 0.965 98 S CB 0.021 63.270 63.200 0.082 0.000 0.773 98 S HN 0.533 nan 8.310 nan 0.000 0.504 99 E N 1.137 121.343 120.200 0.010 0.000 2.347 99 E HA 0.148 4.496 4.350 -0.002 0.000 0.196 99 E C 0.868 177.461 176.600 -0.011 0.000 1.008 99 E CA 0.548 56.945 56.400 -0.005 0.000 0.852 99 E CB -0.045 29.653 29.700 -0.004 0.000 0.783 99 E HN 0.686 nan 8.360 nan 0.000 0.505 100 G N 1.355 110.149 108.800 -0.011 0.000 4.341 100 G HA2 0.111 4.070 3.960 -0.002 0.000 0.252 100 G HA3 0.111 4.070 3.960 -0.002 0.000 0.252 100 G C -0.552 174.332 174.900 -0.027 0.000 2.181 100 G CA -0.382 44.705 45.100 -0.022 0.000 0.602 100 G HN 0.098 nan 8.290 nan 0.000 0.346 101 S N -0.417 115.261 115.700 -0.036 0.000 2.687 101 S HA 0.713 5.182 4.470 -0.002 0.000 0.283 101 S C 1.040 175.587 174.600 -0.089 0.000 1.170 101 S CA -0.005 58.165 58.200 -0.050 0.000 1.008 101 S CB 2.155 65.327 63.200 -0.046 0.000 1.026 101 S HN 0.896 nan 8.310 nan 0.000 0.541 102 G N 0.436 109.172 108.800 -0.106 0.000 3.609 102 G HA2 0.399 4.358 3.960 -0.002 0.000 0.280 102 G HA3 0.399 4.358 3.960 -0.002 0.000 0.280 102 G C -0.238 174.528 174.900 -0.222 0.000 1.155 102 G CA -0.384 44.633 45.100 -0.139 0.000 0.876 102 G HN 0.637 nan 8.290 nan 0.000 0.535 103 V N 1.645 121.398 119.914 -0.269 0.000 2.470 103 V HA 0.376 4.495 4.120 -0.002 0.000 0.276 103 V C 0.121 175.821 176.094 -0.657 0.000 1.040 103 V CA 0.301 62.321 62.300 -0.468 0.000 1.008 103 V CB 0.720 32.282 31.823 -0.435 0.000 0.990 103 V HN 0.203 nan 8.190 nan 0.000 0.477 104 T N 6.041 120.105 114.554 -0.816 0.000 2.928 104 T HA 0.658 5.007 4.350 -0.002 0.000 0.296 104 T C -0.913 173.239 174.700 -0.915 0.000 1.000 104 T CA -0.260 61.377 62.100 -0.772 0.000 0.989 104 T CB 0.961 69.561 68.868 -0.446 0.000 1.005 104 T HN 0.244 nan 8.240 nan 0.000 0.442 105 F N 1.845 121.384 119.950 -0.685 0.000 2.561 105 F HA 0.713 5.239 4.527 -0.002 0.000 0.321 105 F C -0.182 175.384 175.800 -0.390 0.000 1.065 105 F CA -1.609 56.008 58.000 -0.638 0.000 0.934 105 F CB 1.564 39.883 39.000 -1.134 0.000 1.215 105 F HN 0.379 nan 8.300 nan 0.000 0.471 106 L N 3.569 124.798 121.223 0.010 0.000 2.329 106 L HA 0.741 5.080 4.340 -0.002 0.000 0.279 106 L C -1.735 175.224 176.870 0.149 0.000 1.014 106 L CA -0.446 54.430 54.840 0.059 0.000 0.814 106 L CB 1.394 43.524 42.059 0.119 0.000 1.257 106 L HN 0.558 nan 8.230 nan 0.000 0.424 107 L N 4.357 125.724 121.223 0.240 0.000 2.381 107 L HA 0.699 5.038 4.340 -0.002 0.000 0.268 107 L C 0.074 177.140 176.870 0.326 0.000 0.997 107 L CA -0.682 54.332 54.840 0.289 0.000 0.818 107 L CB 2.052 44.358 42.059 0.413 0.000 1.310 107 L HN 0.736 nan 8.230 nan 0.000 0.416 108 G N 0.050 108.972 108.800 0.202 0.000 2.416 108 G HA2 0.640 4.599 3.960 -0.002 0.000 0.329 108 G HA3 0.640 4.599 3.960 -0.002 0.000 0.329 108 G C -0.904 174.051 174.900 0.091 0.000 1.173 108 G CA -0.175 45.017 45.100 0.153 0.000 0.929 108 G HN 0.489 nan 8.290 nan 0.000 0.475 109 T N -0.211 114.375 114.554 0.053 0.000 2.711 109 T HA 0.352 4.701 4.350 -0.002 0.000 0.302 109 T C 0.635 175.330 174.700 -0.007 0.000 1.373 109 T CA -0.534 61.563 62.100 -0.006 0.000 1.000 109 T CB 1.685 70.499 68.868 -0.089 0.000 1.483 109 T HN 0.458 nan 8.240 nan 0.000 0.499 110 K N -0.148 120.237 120.400 -0.025 0.000 2.356 110 K HA 0.174 4.492 4.320 -0.002 0.000 0.195 110 K C -0.387 176.198 176.600 -0.025 0.000 1.037 110 K CA 0.316 56.593 56.287 -0.016 0.000 1.014 110 K CB 0.360 32.850 32.500 -0.015 0.000 0.815 110 K HN 0.410 nan 8.250 nan 0.000 0.507 111 D N -0.226 120.141 120.400 -0.054 0.000 2.402 111 D HA 0.244 4.883 4.640 -0.002 0.000 0.252 111 D C -0.070 176.159 176.300 -0.118 0.000 1.294 111 D CA -0.177 53.786 54.000 -0.061 0.000 0.948 111 D CB 1.745 42.510 40.800 -0.058 0.000 1.202 111 D HN 0.128 nan 8.370 nan 0.000 0.561 112 A N 3.282 126.060 122.820 -0.070 0.000 1.970 112 A HA -0.087 4.232 4.320 -0.002 0.000 0.216 112 A C 1.786 179.341 177.584 -0.049 0.000 1.170 112 A CA 1.089 53.072 52.037 -0.090 0.000 0.645 112 A CB -0.179 18.892 19.000 0.119 0.000 0.816 112 A HN 0.627 nan 8.150 nan 0.000 0.447 113 E N 0.179 120.379 120.200 0.000 0.000 2.072 113 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 113 E C 2.017 178.610 176.600 -0.011 0.000 0.985 113 E CA 0.987 57.404 56.400 0.028 0.000 0.801 113 E CB -0.239 29.478 29.700 0.029 0.000 0.750 113 E HN 0.496 nan 8.360 nan 0.000 0.452 114 A N 0.945 123.733 122.820 -0.054 0.000 2.015 114 A HA 0.025 4.344 4.320 -0.002 0.000 0.219 114 A C 2.292 179.809 177.584 -0.111 0.000 1.163 114 A CA 1.415 53.414 52.037 -0.064 0.000 0.646 114 A CB -0.478 18.483 19.000 -0.064 0.000 0.806 114 A HN 0.411 nan 8.150 nan 0.000 0.448 115 A N -0.563 122.112 122.820 -0.242 0.000 1.897 115 A HA 0.070 4.389 4.320 -0.002 0.000 0.215 115 A C 2.198 179.714 177.584 -0.112 0.000 1.181 115 A CA 1.550 53.328 52.037 -0.432 0.000 0.620 115 A CB -0.822 17.390 19.000 -1.314 0.000 0.821 115 A HN 0.309 nan 8.150 nan 0.000 0.443 116 V N 0.002 119.975 119.914 0.097 0.000 2.261 116 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 116 V C 3.090 179.285 176.094 0.168 0.000 1.047 116 V CA 2.052 64.573 62.300 0.370 0.000 1.015 116 V CB -1.201 30.816 31.823 0.323 0.000 0.642 116 V HN 0.606 nan 8.190 nan 0.000 0.446 117 A N -0.349 122.519 122.820 0.080 0.000 1.940 117 A HA -0.293 4.026 4.320 -0.002 0.000 0.219 117 A C 2.342 179.934 177.584 0.013 0.000 1.176 117 A CA 2.297 54.359 52.037 0.043 0.000 0.631 117 A CB -0.525 18.487 19.000 0.020 0.000 0.814 117 A HN 0.562 nan 8.150 nan 0.000 0.446 118 K N -0.307 120.085 120.400 -0.013 0.000 2.057 118 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 118 K C 2.134 178.680 176.600 -0.090 0.000 1.049 118 K CA 1.280 57.532 56.287 -0.057 0.000 0.931 118 K CB -0.346 32.106 32.500 -0.081 0.000 0.714 118 K HN 0.349 nan 8.250 nan 0.000 0.440 119 A N 0.680 123.467 122.820 -0.055 0.000 1.898 119 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 119 A C 2.218 179.797 177.584 -0.009 0.000 1.181 119 A CA 1.442 53.398 52.037 -0.136 0.000 0.620 119 A CB -0.522 18.488 19.000 0.018 0.000 0.819 119 A HN 0.185 nan 8.150 nan 0.000 0.442 120 V N 0.685 120.631 119.914 0.053 0.000 2.427 120 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 120 V C 1.779 177.896 176.094 0.037 0.000 1.051 120 V CA 2.188 64.527 62.300 0.064 0.000 1.048 120 V CB -0.744 31.118 31.823 0.065 0.000 0.666 120 V HN 0.478 nan 8.190 nan 0.000 0.456 121 D N 0.320 120.725 120.400 0.009 0.000 2.350 121 D HA -0.006 4.633 4.640 -0.002 0.000 0.216 121 D C 1.772 178.069 176.300 -0.006 0.000 0.968 121 D CA 1.203 55.201 54.000 -0.003 0.000 0.894 121 D CB 0.021 40.810 40.800 -0.019 0.000 0.909 121 D HN 0.487 nan 8.370 nan 0.000 0.520 122 A N -0.904 121.910 122.820 -0.008 0.000 2.348 122 A HA 0.540 4.859 4.320 -0.002 0.000 0.224 122 A C 1.680 179.398 177.584 0.223 0.000 1.227 122 A CA 0.770 52.809 52.037 0.004 0.000 0.885 122 A CB 0.451 19.311 19.000 -0.234 0.000 0.933 122 A HN 0.206 nan 8.150 nan 0.000 0.506 123 G N -2.062 106.850 108.800 0.187 0.000 2.260 123 G HA2 0.225 4.184 3.960 -0.002 0.000 0.179 123 G HA3 0.225 4.184 3.960 -0.002 0.000 0.179 123 G C 0.451 175.394 174.900 0.073 0.000 1.002 123 G CA 0.031 45.211 45.100 0.133 0.000 0.677 123 G HN 1.329 nan 8.290 nan 0.000 0.486 124 A N -0.165 122.774 122.820 0.198 0.000 2.313 124 A HA 0.763 5.082 4.320 -0.002 0.000 0.261 124 A C 0.207 177.843 177.584 0.087 0.000 1.090 124 A CA 0.157 52.286 52.037 0.153 0.000 0.807 124 A CB 1.174 20.330 19.000 0.261 0.000 1.055 124 A HN 1.067 nan 8.150 nan 0.000 0.492 125 V N 1.970 121.930 119.914 0.076 0.000 2.384 125 V HA 0.267 4.385 4.120 -0.002 0.000 0.287 125 V C 0.365 176.505 176.094 0.077 0.000 1.020 125 V CA -0.703 61.631 62.300 0.055 0.000 0.850 125 V CB 1.389 33.226 31.823 0.023 0.000 0.987 125 V HN 0.942 nan 8.190 nan 0.000 0.436 126 K N 4.072 124.518 120.400 0.077 0.000 2.379 126 K HA 0.414 4.733 4.320 -0.002 0.000 0.284 126 K C -0.938 175.700 176.600 0.063 0.000 1.044 126 K CA -0.167 56.172 56.287 0.087 0.000 0.974 126 K CB 0.891 33.442 32.500 0.086 0.000 0.962 126 K HN 0.485 nan 8.250 nan 0.000 0.474 127 V N 4.643 124.594 119.914 0.062 0.000 2.459 127 V HA 0.149 4.268 4.120 -0.002 0.000 0.295 127 V C -0.229 175.893 176.094 0.048 0.000 1.029 127 V CA -0.937 61.387 62.300 0.041 0.000 0.874 127 V CB 1.578 33.415 31.823 0.024 0.000 0.985 127 V HN 0.813 nan 8.190 nan 0.000 0.438 128 E N 2.829 123.054 120.200 0.041 0.000 2.415 128 E HA 0.114 4.463 4.350 -0.002 0.000 0.263 128 E C -0.132 176.496 176.600 0.047 0.000 0.995 128 E CA -0.047 56.381 56.400 0.046 0.000 0.915 128 E CB 1.515 31.237 29.700 0.037 0.000 0.951 128 E HN 0.606 nan 8.360 nan 0.000 0.449 129 V N 0.818 120.769 119.914 0.062 0.000 2.455 129 V HA 0.204 4.323 4.120 -0.002 0.000 0.273 129 V C 0.815 176.946 176.094 0.063 0.000 1.045 129 V CA -0.893 61.450 62.300 0.070 0.000 0.976 129 V CB 0.236 32.122 31.823 0.104 0.000 0.993 129 V HN 0.700 nan 8.190 nan 0.000 0.475 130 T N 0.883 115.470 114.554 0.054 0.000 2.724 130 T HA 0.036 4.385 4.350 -0.002 0.000 0.324 130 T C 0.981 175.714 174.700 0.055 0.000 1.071 130 T CA 0.600 62.728 62.100 0.047 0.000 1.061 130 T CB 0.714 69.606 68.868 0.041 0.000 0.990 130 T HN 0.852 nan 8.240 nan 0.000 0.543 131 E N 0.865 121.092 120.200 0.044 0.000 2.085 131 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 131 E C 2.349 178.979 176.600 0.050 0.000 0.994 131 E CA 1.583 58.009 56.400 0.043 0.000 0.801 131 E CB -0.793 28.926 29.700 0.031 0.000 0.743 131 E HN 0.803 nan 8.360 nan 0.000 0.453 132 A N 1.517 124.367 122.820 0.051 0.000 1.859 132 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 132 A C 2.101 179.741 177.584 0.094 0.000 1.209 132 A CA 2.191 54.263 52.037 0.059 0.000 0.639 132 A CB -0.902 18.131 19.000 0.055 0.000 0.835 132 A HN 0.394 nan 8.150 nan 0.000 0.450 133 E N -0.655 119.620 120.200 0.124 0.000 2.130 133 E HA -0.159 4.190 4.350 -0.002 0.000 0.196 133 E C 1.890 178.608 176.600 0.196 0.000 0.998 133 E CA 1.428 57.963 56.400 0.225 0.000 0.806 133 E CB -0.334 29.481 29.700 0.192 0.000 0.738 133 E HN 0.414 nan 8.360 nan 0.000 0.459 134 V N 1.432 121.420 119.914 0.123 0.000 2.594 134 V HA -0.229 3.890 4.120 -0.002 0.000 0.253 134 V C 1.836 177.955 176.094 0.041 0.000 1.069 134 V CA 1.705 64.058 62.300 0.088 0.000 1.082 134 V CB -0.478 31.386 31.823 0.068 0.000 0.680 134 V HN 0.255 nan 8.190 nan 0.000 0.469 135 E N 0.088 120.309 120.200 0.035 0.000 2.208 135 E HA -0.066 4.283 4.350 -0.002 0.000 0.193 135 E C 1.833 178.408 176.600 -0.041 0.000 0.988 135 E CA 0.767 57.169 56.400 0.003 0.000 0.828 135 E CB -0.061 29.647 29.700 0.012 0.000 0.763 135 E HN 0.514 nan 8.360 nan 0.000 0.478 136 L N -0.263 120.919 121.223 -0.069 0.000 2.612 136 L HA 0.167 4.506 4.340 -0.002 0.000 0.230 136 L C 1.329 177.954 176.870 -0.408 0.000 1.140 136 L CA 0.275 54.973 54.840 -0.237 0.000 0.896 136 L CB 0.134 42.038 42.059 -0.258 0.000 1.065 136 L HN 0.282 nan 8.230 nan 0.000 0.447 137 G N -0.501 108.178 108.800 -0.201 0.000 2.179 137 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 137 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 137 G C 0.115 174.977 174.900 -0.062 0.000 0.977 137 G CA -0.416 44.597 45.100 -0.145 0.000 0.641 137 G HN 0.171 nan 8.290 nan 0.000 0.533 138 F N 1.757 121.742 119.950 0.060 0.000 2.541 138 F HA 0.400 4.926 4.527 -0.002 0.000 0.347 138 F C 1.646 177.500 175.800 0.090 0.000 1.242 138 F CA -0.542 57.505 58.000 0.079 0.000 1.123 138 F CB 0.879 39.911 39.000 0.054 0.000 1.354 138 F HN -0.107 nan 8.300 nan 0.000 0.621 139 K N 1.285 121.858 120.400 0.289 0.000 2.361 139 K HA 0.204 4.523 4.320 -0.002 0.000 0.196 139 K C 1.070 177.807 176.600 0.228 0.000 1.039 139 K CA 0.307 56.719 56.287 0.210 0.000 1.001 139 K CB 0.319 32.912 32.500 0.155 0.000 0.795 139 K HN 0.637 nan 8.250 nan 0.000 0.495 140 G N 0.530 109.519 108.800 0.315 0.000 2.642 140 G HA2 0.565 4.524 3.960 -0.002 0.000 0.293 140 G HA3 0.565 4.524 3.960 -0.002 0.000 0.293 140 G C -1.566 173.463 174.900 0.215 0.000 1.341 140 G CA -0.445 44.858 45.100 0.337 0.000 0.916 140 G HN -0.038 nan 8.290 nan 0.000 0.474 141 K N -0.756 119.716 120.400 0.120 0.000 2.569 141 K HA 0.581 4.900 4.320 -0.002 0.000 0.259 141 K C -1.295 175.321 176.600 0.025 0.000 0.932 141 K CA -0.730 55.539 56.287 -0.031 0.000 0.833 141 K CB 2.405 34.894 32.500 -0.018 0.000 1.340 141 K HN 0.986 nan 8.250 nan 0.000 0.429 142 V N -1.034 118.892 119.914 0.020 0.000 3.159 142 V HA 0.744 4.863 4.120 -0.002 0.000 0.308 142 V C -0.730 175.474 176.094 0.184 0.000 1.190 142 V CA -0.556 61.818 62.300 0.125 0.000 1.037 142 V CB 1.536 33.479 31.823 0.200 0.000 1.060 142 V HN 0.897 nan 8.190 nan 0.000 0.437 143 T N -0.232 114.423 114.554 0.168 0.000 2.918 143 T HA 0.812 5.161 4.350 -0.002 0.000 0.286 143 T C -0.788 174.038 174.700 0.210 0.000 1.026 143 T CA -0.270 61.938 62.100 0.181 0.000 1.031 143 T CB 1.688 70.597 68.868 0.068 0.000 1.046 143 T HN 1.214 nan 8.240 nan 0.000 0.479 144 D N 0.140 120.691 120.400 0.252 0.000 2.525 144 D HA 0.479 5.118 4.640 -0.002 0.000 0.249 144 D C -2.275 173.894 176.300 -0.218 0.000 1.072 144 D CA -2.518 51.528 54.000 0.075 0.000 1.067 144 D CB 0.290 41.345 40.800 0.425 0.000 1.282 144 D HN 0.228 nan 8.370 nan 0.000 0.587 145 P HA 0.083 nan 4.420 nan 0.000 0.234 145 P C 0.066 176.815 177.300 -0.918 0.000 1.167 145 P CA 0.725 63.317 63.100 -0.847 0.000 0.763 145 P CB -0.087 30.910 31.700 -1.173 0.000 0.835 146 F N -1.886 118.019 119.950 -0.075 0.000 2.653 146 F HA 0.424 4.951 4.527 0.001 0.000 0.304 146 F C 1.756 177.593 175.800 0.062 0.000 1.092 146 F CA 0.203 58.224 58.000 0.035 0.000 1.279 146 F CB -0.514 38.575 39.000 0.149 0.000 1.044 146 F HN -0.047 nan 8.300 nan 0.000 0.564 147 G N 0.515 109.368 108.800 0.090 0.000 2.159 147 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.256 147 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.256 147 G C 0.141 175.076 174.900 0.058 0.000 0.977 147 G CA 0.132 45.266 45.100 0.057 0.000 0.652 147 G HN 0.168 nan 8.290 nan 0.000 0.531 148 V N 0.694 120.702 119.914 0.157 0.000 2.953 148 V HA 0.647 4.766 4.120 -0.002 0.000 0.304 148 V C 0.798 176.873 176.094 -0.031 0.000 1.073 148 V CA 0.370 62.662 62.300 -0.014 0.000 1.064 148 V CB 1.710 33.571 31.823 0.064 0.000 1.047 148 V HN 0.287 nan 8.190 nan 0.000 0.478 149 T N 2.801 117.182 114.554 -0.289 0.000 2.792 149 T HA 0.452 4.801 4.350 -0.002 0.000 0.280 149 T C -1.111 173.358 174.700 -0.385 0.000 0.990 149 T CA -0.140 61.844 62.100 -0.193 0.000 0.960 149 T CB 0.587 69.328 68.868 -0.212 0.000 0.939 149 T HN 0.568 nan 8.240 nan 0.000 0.439 150 W N 3.913 125.126 121.300 -0.144 0.000 2.475 150 W HA 0.666 5.324 4.660 -0.004 0.000 0.317 150 W C -0.627 175.620 176.519 -0.454 0.000 1.046 150 W CA -0.943 56.243 57.345 -0.265 0.000 1.215 150 W CB 0.946 30.266 29.460 -0.232 0.000 1.335 150 W HN 0.300 nan 8.180 nan 0.000 0.471 151 I N 3.510 123.913 120.570 -0.278 0.000 2.509 151 I HA 0.384 4.553 4.170 -0.002 0.000 0.293 151 I C -0.885 175.121 176.117 -0.184 0.000 1.020 151 I CA -1.824 59.267 61.300 -0.350 0.000 1.088 151 I CB 0.933 38.610 38.000 -0.538 0.000 1.267 151 I HN 0.144 nan 8.210 nan 0.000 0.430 152 F N 3.856 123.907 119.950 0.168 0.000 2.405 152 F HA 0.605 5.131 4.527 -0.002 0.000 0.355 152 F C 0.738 176.729 175.800 0.320 0.000 1.121 152 F CA -0.884 57.243 58.000 0.212 0.000 1.112 152 F CB 1.270 40.371 39.000 0.168 0.000 1.126 152 F HN 0.512 nan 8.300 nan 0.000 0.481 153 A N 3.856 126.989 122.820 0.522 0.000 2.258 153 A HA 0.537 4.856 4.320 -0.002 0.000 0.316 153 A C -0.114 177.586 177.584 0.194 0.000 1.279 153 A CA -0.485 51.783 52.037 0.385 0.000 0.876 153 A CB 0.425 19.646 19.000 0.369 0.000 1.170 153 A HN 0.794 nan 8.150 nan 0.000 0.520 154 E N 0.000 120.270 120.200 0.117 0.000 2.725 154 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 154 E CA 0.000 56.439 56.400 0.066 0.000 0.976 154 E CB 0.000 29.739 29.700 0.066 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440