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 3gfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTLYTSPSC TSCRKARAWL EEHEIPFVER NIFSEPLSID EIKQILRMTE DATA SEQUENCE DGTDEIISTR SKVFQKLNVN VESMPLQDLY RLINEHPGLL RRPIIIDEKR DATA SEQUENCE LQVGYNEDEI RRFLPRKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.096 0.000 1.140 1 M CA 0.000 55.345 55.300 0.076 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 V N 2.997 122.979 119.914 0.114 0.000 2.481 2 V HA 0.722 4.836 4.120 -0.009 0.000 0.286 2 V C -0.201 175.920 176.094 0.045 0.000 1.042 2 V CA -0.322 62.033 62.300 0.092 0.000 0.928 2 V CB 1.907 33.760 31.823 0.050 0.000 0.986 2 V HN 0.885 nan 8.190 nan 0.000 0.462 3 T N 6.083 120.611 114.554 -0.045 0.000 2.779 3 T HA 0.508 4.853 4.350 -0.009 0.000 0.280 3 T C -0.654 173.881 174.700 -0.276 0.000 0.987 3 T CA -0.234 61.754 62.100 -0.187 0.000 0.966 3 T CB 1.150 69.821 68.868 -0.328 0.000 0.933 3 T HN 0.379 nan 8.240 nan 0.000 0.442 4 L N 5.042 126.137 121.223 -0.213 0.000 2.277 4 L HA 0.468 4.803 4.340 -0.009 0.000 0.284 4 L C -1.412 175.353 176.870 -0.174 0.000 1.028 4 L CA -0.673 54.069 54.840 -0.163 0.000 0.835 4 L CB 0.017 42.047 42.059 -0.050 0.000 1.215 4 L HN 0.615 nan 8.230 nan 0.000 0.425 5 Y N 4.062 124.374 120.300 0.020 0.000 2.383 5 Y HA 0.533 5.077 4.550 -0.010 0.000 0.344 5 Y C 1.073 176.985 175.900 0.020 0.000 0.986 5 Y CA -0.050 58.061 58.100 0.018 0.000 1.175 5 Y CB 1.090 39.549 38.460 -0.001 0.000 1.152 5 Y HN 0.718 nan 8.280 nan 0.000 0.511 6 T N -1.058 113.608 114.554 0.186 0.000 2.669 6 T HA 0.856 5.201 4.350 -0.009 0.000 0.283 6 T C -0.404 174.396 174.700 0.166 0.000 1.019 6 T CA -0.789 61.395 62.100 0.140 0.000 1.039 6 T CB 1.669 70.600 68.868 0.105 0.000 1.374 6 T HN 0.538 nan 8.240 nan 0.000 0.523 7 S N -0.728 115.078 115.700 0.176 0.000 2.565 7 S HA 0.728 5.192 4.470 -0.009 0.000 0.269 7 S C -3.358 171.338 174.600 0.160 0.000 1.153 7 S CA -1.133 57.222 58.200 0.259 0.000 0.835 7 S CB 0.763 64.224 63.200 0.436 0.000 1.122 7 S HN 0.663 nan 8.310 nan 0.000 0.462 8 P HA 0.337 nan 4.420 nan 0.000 0.272 8 P C -0.002 177.319 177.300 0.036 0.000 1.240 8 P CA 0.432 63.563 63.100 0.052 0.000 0.791 8 P CB 0.423 32.130 31.700 0.011 0.000 0.978 9 S N -0.432 115.280 115.700 0.020 0.000 3.628 9 S HA -0.187 4.277 4.470 -0.009 0.000 0.373 9 S C -0.330 174.288 174.600 0.030 0.000 0.968 9 S CA 0.474 58.683 58.200 0.014 0.000 1.215 9 S CB -1.612 61.586 63.200 -0.003 0.000 0.912 9 S HN 0.714 nan 8.310 nan 0.000 0.495 10 C N 2.735 122.057 119.300 0.035 0.000 2.478 10 C HA 0.639 5.094 4.460 -0.009 0.000 0.334 10 C C 1.716 176.717 174.990 0.019 0.000 1.106 10 C CA 0.265 59.307 59.018 0.040 0.000 1.363 10 C CB 0.291 28.070 27.740 0.065 0.000 1.941 10 C HN 0.753 nan 8.230 nan 0.000 0.436 11 T N 2.420 116.981 114.554 0.012 0.000 2.652 11 T HA -0.169 4.175 4.350 -0.009 0.000 0.267 11 T C 2.017 176.696 174.700 -0.034 0.000 1.039 11 T CA 2.387 64.482 62.100 -0.008 0.000 1.153 11 T CB -0.144 68.725 68.868 0.002 0.000 0.863 11 T HN 0.960 nan 8.240 nan 0.000 0.428 12 S N 0.719 116.414 115.700 -0.008 0.000 2.419 12 S HA -0.133 4.332 4.470 -0.009 0.000 0.233 12 S C 2.315 176.880 174.600 -0.058 0.000 1.016 12 S CA 1.055 59.247 58.200 -0.014 0.000 0.974 12 S CB -1.241 62.005 63.200 0.078 0.000 0.786 12 S HN 0.586 nan 8.310 nan 0.000 0.492 13 C N 1.476 120.763 119.300 -0.022 0.000 2.446 13 C HA 0.142 4.596 4.460 -0.009 0.000 0.277 13 C C 2.948 177.900 174.990 -0.063 0.000 1.275 13 C CA 0.861 59.868 59.018 -0.019 0.000 1.727 13 C CB -1.265 26.491 27.740 0.027 0.000 2.010 13 C HN 0.690 nan 8.230 nan 0.000 0.486 14 R N 1.208 121.669 120.500 -0.064 0.000 2.096 14 R HA -0.122 4.213 4.340 -0.009 0.000 0.235 14 R C 2.142 178.354 176.300 -0.146 0.000 1.127 14 R CA 1.398 57.456 56.100 -0.070 0.000 0.968 14 R CB -0.125 30.147 30.300 -0.046 0.000 0.861 14 R HN 0.523 nan 8.270 nan 0.000 0.440 15 K N -0.364 119.869 120.400 -0.279 0.000 2.103 15 K HA -0.039 4.276 4.320 -0.009 0.000 0.204 15 K C 2.068 178.315 176.600 -0.588 0.000 1.052 15 K CA 1.110 57.077 56.287 -0.533 0.000 0.945 15 K CB -0.041 31.870 32.500 -0.982 0.000 0.722 15 K HN 0.196 nan 8.250 nan 0.000 0.443 16 A N 1.847 124.398 122.820 -0.448 0.000 1.877 16 A HA -0.188 4.126 4.320 -0.009 0.000 0.216 16 A C 2.144 179.668 177.584 -0.100 0.000 1.186 16 A CA 1.399 53.350 52.037 -0.143 0.000 0.620 16 A CB -0.484 18.481 19.000 -0.059 0.000 0.822 16 A HN 0.210 nan 8.150 nan 0.000 0.443 17 R N -0.360 120.056 120.500 -0.141 0.000 2.083 17 R HA -0.129 4.205 4.340 -0.009 0.000 0.237 17 R C 2.270 178.536 176.300 -0.057 0.000 1.137 17 R CA 1.553 57.564 56.100 -0.148 0.000 0.951 17 R CB -0.411 29.885 30.300 -0.007 0.000 0.851 17 R HN 0.438 nan 8.270 nan 0.000 0.434 18 A N -0.154 122.654 122.820 -0.020 0.000 1.930 18 A HA -0.195 4.119 4.320 -0.009 0.000 0.217 18 A C 1.877 179.493 177.584 0.054 0.000 1.175 18 A CA 1.159 53.203 52.037 0.012 0.000 0.627 18 A CB -0.938 18.055 19.000 -0.012 0.000 0.815 18 A HN 0.729 nan 8.150 nan 0.000 0.443 19 W N 0.533 121.804 121.300 -0.047 0.000 2.381 19 W HA -0.112 4.544 4.660 -0.006 0.000 0.301 19 W C 1.694 178.289 176.519 0.127 0.000 1.205 19 W CA 1.757 59.166 57.345 0.106 0.000 1.285 19 W CB -0.163 29.392 29.460 0.159 0.000 1.133 19 W HN 0.249 nan 8.180 nan 0.000 0.521 20 L N 0.254 121.579 121.223 0.171 0.000 2.056 20 L HA -0.186 4.149 4.340 -0.009 0.000 0.207 20 L C 2.377 179.232 176.870 -0.025 0.000 1.078 20 L CA 1.702 56.521 54.840 -0.036 0.000 0.749 20 L CB -0.805 40.942 42.059 -0.521 0.000 0.901 20 L HN 0.008 nan 8.230 nan 0.000 0.433 21 E N -0.125 120.103 120.200 0.048 0.000 2.107 21 E HA -0.197 4.147 4.350 -0.009 0.000 0.191 21 E C 2.018 178.585 176.600 -0.055 0.000 0.982 21 E CA 0.832 57.291 56.400 0.099 0.000 0.809 21 E CB 0.033 29.819 29.700 0.144 0.000 0.756 21 E HN 0.504 nan 8.360 nan 0.000 0.459 22 E N 0.043 120.146 120.200 -0.161 0.000 2.204 22 E HA -0.122 4.223 4.350 -0.009 0.000 0.194 22 E C 1.363 177.670 176.600 -0.489 0.000 0.989 22 E CA 0.684 56.898 56.400 -0.310 0.000 0.824 22 E CB 0.084 29.556 29.700 -0.379 0.000 0.756 22 E HN 0.363 nan 8.360 nan 0.000 0.477 23 H N 0.210 119.036 119.070 -0.407 0.000 2.517 23 H HA 0.132 4.683 4.556 -0.008 0.000 0.282 23 H C -0.249 174.954 175.328 -0.208 0.000 1.023 23 H CA 0.259 56.065 56.048 -0.404 0.000 1.169 23 H CB 0.299 29.582 29.762 -0.798 0.000 1.454 23 H HN 0.186 nan 8.280 nan 0.000 0.556 24 E N 0.853 121.017 120.200 -0.060 0.000 2.360 24 E HA -0.166 4.179 4.350 -0.009 0.000 0.238 24 E C -0.533 176.106 176.600 0.064 0.000 1.186 24 E CA 0.037 56.442 56.400 0.008 0.000 0.719 24 E CB -0.932 28.762 29.700 -0.009 0.000 1.236 24 E HN 0.316 nan 8.360 nan 0.000 0.386 25 I N 0.878 121.511 120.570 0.104 0.000 2.312 25 I HA 0.220 4.385 4.170 -0.009 0.000 0.291 25 I C -1.876 174.413 176.117 0.287 0.000 1.031 25 I CA -2.502 58.898 61.300 0.167 0.000 1.293 25 I CB 0.055 38.156 38.000 0.169 0.000 1.403 25 I HN -0.158 nan 8.210 nan 0.000 0.484 26 P HA 0.277 nan 4.420 nan 0.000 0.271 26 P C -0.881 176.583 177.300 0.273 0.000 1.216 26 P CA 0.245 63.443 63.100 0.163 0.000 0.771 26 P CB 0.354 32.098 31.700 0.074 0.000 0.864 27 F N 0.413 120.351 119.950 -0.020 0.000 2.719 27 F HA 0.629 5.151 4.527 -0.008 0.000 0.309 27 F C -1.875 173.891 175.800 -0.056 0.000 1.138 27 F CA -1.477 56.495 58.000 -0.046 0.000 0.943 27 F CB 0.869 39.829 39.000 -0.067 0.000 1.304 27 F HN 0.177 nan 8.300 nan 0.000 0.445 28 V N 1.739 121.654 119.914 0.002 0.000 2.459 28 V HA 0.525 4.639 4.120 -0.009 0.000 0.295 28 V C -0.875 175.224 176.094 0.009 0.000 1.029 28 V CA -0.164 62.077 62.300 -0.098 0.000 0.874 28 V CB 1.588 33.363 31.823 -0.079 0.000 0.985 28 V HN 0.983 nan 8.190 nan 0.000 0.438 29 E N 6.014 126.213 120.200 -0.001 0.000 2.204 29 E HA 0.609 4.953 4.350 -0.009 0.000 0.276 29 E C -0.846 175.756 176.600 0.003 0.000 0.974 29 E CA -0.852 55.587 56.400 0.064 0.000 0.815 29 E CB 1.357 31.152 29.700 0.159 0.000 1.119 29 E HN 0.713 nan 8.360 nan 0.000 0.393 30 R N 2.872 123.375 120.500 0.005 0.000 2.515 30 R HA 0.198 4.533 4.340 -0.009 0.000 0.291 30 R C -0.853 175.539 176.300 0.154 0.000 1.046 30 R CA -0.873 55.271 56.100 0.073 0.000 0.914 30 R CB 1.322 31.672 30.300 0.083 0.000 1.191 30 R HN 0.484 nan 8.270 nan 0.000 0.435 31 N N 4.883 123.665 118.700 0.136 0.000 2.406 31 N HA -0.001 4.733 4.740 -0.009 0.000 0.265 31 N C 1.287 176.886 175.510 0.148 0.000 1.203 31 N CA -0.009 53.137 53.050 0.161 0.000 0.945 31 N CB 0.680 39.257 38.487 0.150 0.000 1.165 31 N HN 0.709 nan 8.380 nan 0.000 0.485 32 I N 0.534 121.163 120.570 0.100 0.000 2.657 32 I HA -0.168 3.997 4.170 -0.009 0.000 0.261 32 I C 0.582 176.572 176.117 -0.211 0.000 1.212 32 I CA 1.114 62.362 61.300 -0.087 0.000 1.453 32 I CB -0.296 37.554 38.000 -0.251 0.000 1.092 32 I HN 0.199 nan 8.210 nan 0.000 0.452 33 F N 1.910 121.888 119.950 0.047 0.000 2.243 33 F HA -0.019 4.503 4.527 -0.008 0.000 0.287 33 F C 2.895 178.713 175.800 0.029 0.000 1.067 33 F CA 1.335 59.356 58.000 0.034 0.000 1.304 33 F CB -0.471 38.550 39.000 0.035 0.000 1.087 33 F HN 0.110 nan 8.300 nan 0.000 0.513 34 S N -0.822 115.017 115.700 0.232 0.000 2.501 34 S HA 0.055 4.520 4.470 -0.009 0.000 0.220 34 S C 0.476 175.130 174.600 0.090 0.000 0.997 34 S CA 0.202 58.483 58.200 0.134 0.000 0.919 34 S CB -0.417 62.849 63.200 0.111 0.000 0.778 34 S HN 0.409 nan 8.310 nan 0.000 0.523 35 E N 2.144 122.397 120.200 0.089 0.000 3.786 35 E HA 0.317 4.662 4.350 -0.009 0.000 0.215 35 E C -2.876 173.760 176.600 0.059 0.000 1.188 35 E CA -2.216 54.226 56.400 0.070 0.000 1.248 35 E CB 0.626 30.374 29.700 0.080 0.000 1.260 35 E HN 0.331 nan 8.360 nan 0.000 0.426 36 P HA -0.143 nan 4.420 nan 0.000 0.264 36 P C -0.248 177.039 177.300 -0.023 0.000 1.173 36 P CA 0.540 63.630 63.100 -0.018 0.000 0.761 36 P CB 0.642 32.332 31.700 -0.016 0.000 0.794 37 L N 1.952 123.125 121.223 -0.082 0.000 2.380 37 L HA 0.146 4.481 4.340 -0.009 0.000 0.273 37 L C 1.148 177.967 176.870 -0.084 0.000 1.138 37 L CA -0.122 54.653 54.840 -0.108 0.000 0.832 37 L CB 0.553 42.466 42.059 -0.243 0.000 1.124 37 L HN 0.506 nan 8.230 nan 0.000 0.454 38 S N 2.647 118.309 115.700 -0.062 0.000 2.632 38 S HA 0.280 4.744 4.470 -0.009 0.000 0.267 38 S C 1.113 175.649 174.600 -0.107 0.000 1.276 38 S CA -0.739 57.425 58.200 -0.059 0.000 0.998 38 S CB 1.052 64.231 63.200 -0.034 0.000 0.953 38 S HN 0.529 nan 8.310 nan 0.000 0.547 39 I N 0.585 121.089 120.570 -0.110 0.000 2.614 39 I HA -0.136 4.029 4.170 -0.009 0.000 0.258 39 I C 1.473 177.441 176.117 -0.249 0.000 1.189 39 I CA 1.028 62.208 61.300 -0.200 0.000 1.462 39 I CB -0.424 37.496 38.000 -0.135 0.000 1.092 39 I HN 0.623 nan 8.210 nan 0.000 0.442 40 D N 0.889 121.203 120.400 -0.142 0.000 2.149 40 D HA -0.142 4.492 4.640 -0.009 0.000 0.201 40 D C 2.078 178.312 176.300 -0.110 0.000 0.972 40 D CA 1.096 55.027 54.000 -0.114 0.000 0.835 40 D CB -0.086 40.681 40.800 -0.055 0.000 0.966 40 D HN 0.398 nan 8.370 nan 0.000 0.476 41 E N 0.195 120.339 120.200 -0.093 0.000 2.106 41 E HA -0.075 4.269 4.350 -0.009 0.000 0.192 41 E C 2.288 178.802 176.600 -0.142 0.000 0.984 41 E CA 0.366 56.728 56.400 -0.064 0.000 0.806 41 E CB 0.054 29.741 29.700 -0.022 0.000 0.750 41 E HN 0.306 nan 8.360 nan 0.000 0.458 42 I N 1.228 121.664 120.570 -0.223 0.000 2.179 42 I HA -0.290 3.874 4.170 -0.009 0.000 0.242 42 I C 2.158 178.128 176.117 -0.246 0.000 1.088 42 I CA 1.325 62.467 61.300 -0.264 0.000 1.357 42 I CB -0.158 37.639 38.000 -0.338 0.000 1.051 42 I HN 0.003 nan 8.210 nan 0.000 0.409 43 K N 0.262 120.475 120.400 -0.312 0.000 2.148 43 K HA -0.214 4.101 4.320 -0.009 0.000 0.204 43 K C 2.128 178.678 176.600 -0.084 0.000 1.050 43 K CA 0.942 57.101 56.287 -0.213 0.000 0.942 43 K CB -0.159 32.206 32.500 -0.226 0.000 0.724 43 K HN 0.329 nan 8.250 nan 0.000 0.446 44 Q N 1.007 120.766 119.800 -0.068 0.000 2.124 44 Q HA -0.160 4.175 4.340 -0.009 0.000 0.202 44 Q C 1.929 177.933 176.000 0.007 0.000 0.977 44 Q CA 1.356 57.151 55.803 -0.013 0.000 0.850 44 Q CB 0.035 28.780 28.738 0.013 0.000 0.901 44 Q HN 0.339 nan 8.270 nan 0.000 0.429 45 I N 0.377 120.943 120.570 -0.007 0.000 2.233 45 I HA -0.259 3.905 4.170 -0.009 0.000 0.243 45 I C 2.173 178.297 176.117 0.011 0.000 1.093 45 I CA 0.422 61.730 61.300 0.013 0.000 1.380 45 I CB -0.247 37.742 38.000 -0.018 0.000 1.067 45 I HN 0.286 nan 8.210 nan 0.000 0.413 46 L N 0.705 121.927 121.223 -0.001 0.000 2.012 46 L HA -0.237 4.098 4.340 -0.009 0.000 0.210 46 L C 2.634 179.520 176.870 0.026 0.000 1.073 46 L CA 1.827 56.682 54.840 0.025 0.000 0.748 46 L CB -1.313 40.779 42.059 0.056 0.000 0.891 46 L HN 0.277 nan 8.230 nan 0.000 0.431 47 R N -1.097 119.414 120.500 0.019 0.000 2.139 47 R HA -0.184 4.150 4.340 -0.009 0.000 0.243 47 R C 2.017 178.327 176.300 0.017 0.000 1.145 47 R CA 1.254 57.366 56.100 0.019 0.000 0.976 47 R CB 0.074 30.382 30.300 0.014 0.000 0.866 47 R HN 0.259 nan 8.270 nan 0.000 0.449 48 M N 0.257 119.869 119.600 0.020 0.000 2.514 48 M HA -0.001 4.474 4.480 -0.009 0.000 0.258 48 M C 0.968 177.276 176.300 0.013 0.000 1.119 48 M CA 0.557 55.868 55.300 0.019 0.000 1.111 48 M CB -0.460 32.160 32.600 0.034 0.000 1.390 48 M HN 0.083 nan 8.290 nan 0.000 0.475 49 T N -1.189 113.374 114.554 0.015 0.000 2.766 49 T HA 0.126 4.470 4.350 -0.009 0.000 0.295 49 T C 1.072 175.774 174.700 0.003 0.000 1.024 49 T CA -0.162 61.944 62.100 0.010 0.000 1.018 49 T CB 1.705 70.581 68.868 0.013 0.000 1.002 49 T HN 0.177 nan 8.240 nan 0.000 0.532 50 E N -0.013 120.186 120.200 -0.002 0.000 2.290 50 E HA 0.035 4.379 4.350 -0.009 0.000 0.197 50 E C 0.391 176.989 176.600 -0.003 0.000 0.948 50 E CA 0.373 56.769 56.400 -0.006 0.000 0.895 50 E CB 0.290 29.982 29.700 -0.013 0.000 0.865 50 E HN 0.687 nan 8.360 nan 0.000 0.486 51 D N 0.370 120.769 120.400 -0.002 0.000 2.501 51 D HA 0.229 4.863 4.640 -0.009 0.000 0.226 51 D C 1.032 177.335 176.300 0.005 0.000 1.198 51 D CA 0.479 54.478 54.000 -0.001 0.000 0.830 51 D CB 0.847 41.643 40.800 -0.007 0.000 1.014 51 D HN 0.154 nan 8.370 nan 0.000 0.496 52 G N 1.972 110.779 108.800 0.012 0.000 2.583 52 G HA2 -0.427 3.528 3.960 -0.009 0.000 0.292 52 G HA3 -0.427 3.528 3.960 -0.009 0.000 0.292 52 G C 1.361 176.276 174.900 0.025 0.000 1.203 52 G CA 1.192 46.305 45.100 0.022 0.000 0.987 52 G HN 0.303 nan 8.290 nan 0.000 0.554 53 T N -2.064 112.508 114.554 0.030 0.000 2.915 53 T HA 0.021 4.365 4.350 -0.009 0.000 0.269 53 T C 1.685 176.395 174.700 0.016 0.000 1.071 53 T CA 2.019 64.140 62.100 0.035 0.000 1.132 53 T CB -0.203 68.692 68.868 0.044 0.000 0.878 53 T HN 0.422 nan 8.240 nan 0.000 0.479 54 D N 1.544 121.947 120.400 0.005 0.000 2.263 54 D HA -0.048 4.586 4.640 -0.009 0.000 0.208 54 D C 2.094 178.381 176.300 -0.021 0.000 0.971 54 D CA 0.865 54.857 54.000 -0.014 0.000 0.867 54 D CB -0.174 40.618 40.800 -0.014 0.000 0.929 54 D HN 0.635 nan 8.370 nan 0.000 0.492 55 E N -0.398 119.796 120.200 -0.010 0.000 2.216 55 E HA -0.024 4.320 4.350 -0.009 0.000 0.192 55 E C 2.022 178.616 176.600 -0.010 0.000 0.988 55 E CA 0.429 56.823 56.400 -0.010 0.000 0.834 55 E CB 0.256 29.955 29.700 -0.002 0.000 0.772 55 E HN 0.460 nan 8.360 nan 0.000 0.479 56 I N -2.357 118.211 120.570 -0.004 0.000 4.139 56 I HA 0.184 4.349 4.170 -0.009 0.000 0.335 56 I C 0.137 176.249 176.117 -0.008 0.000 1.327 56 I CA -0.269 61.028 61.300 -0.005 0.000 1.112 56 I CB 0.710 38.708 38.000 -0.003 0.000 1.058 56 I HN -0.207 nan 8.210 nan 0.000 0.396 57 I N 3.676 124.238 120.570 -0.013 0.000 2.301 57 I HA 0.141 4.306 4.170 -0.009 0.000 0.292 57 I C 0.463 176.515 176.117 -0.109 0.000 1.046 57 I CA -0.081 61.209 61.300 -0.018 0.000 1.282 57 I CB 1.131 39.145 38.000 0.024 0.000 1.409 57 I HN 0.255 nan 8.210 nan 0.000 0.484 58 S N 2.844 118.487 115.700 -0.095 0.000 3.072 58 S HA 0.045 4.510 4.470 -0.009 0.000 0.306 58 S C 1.352 175.739 174.600 -0.356 0.000 1.207 58 S CA -0.508 57.602 58.200 -0.150 0.000 1.008 58 S CB -0.427 62.743 63.200 -0.051 0.000 1.390 58 S HN 0.750 nan 8.310 nan 0.000 0.523 59 T N 0.314 114.478 114.554 -0.650 0.000 3.139 59 T HA -0.022 4.323 4.350 -0.009 0.000 0.267 59 T C 1.206 175.478 174.700 -0.714 0.000 1.164 59 T CA 0.402 61.646 62.100 -1.427 0.000 1.075 59 T CB -0.353 67.901 68.868 -1.023 0.000 0.904 59 T HN 0.638 nan 8.240 nan 0.000 0.540 60 R N 1.311 121.626 120.500 -0.309 0.000 2.397 60 R HA 0.218 4.552 4.340 -0.009 0.000 0.241 60 R C 0.840 177.135 176.300 -0.008 0.000 0.914 60 R CA 0.128 56.165 56.100 -0.106 0.000 1.071 60 R CB 0.333 30.588 30.300 -0.075 0.000 1.116 60 R HN 0.551 nan 8.270 nan 0.000 0.524 61 S N 0.712 116.419 115.700 0.012 0.000 2.569 61 S HA 0.040 4.504 4.470 -0.009 0.000 0.274 61 S C 0.980 175.659 174.600 0.131 0.000 1.353 61 S CA -0.353 57.902 58.200 0.090 0.000 1.023 61 S CB 1.570 64.846 63.200 0.126 0.000 0.876 61 S HN 0.091 nan 8.310 nan 0.000 0.540 62 K N 0.259 120.719 120.400 0.100 0.000 2.025 62 K HA -0.058 4.256 4.320 -0.009 0.000 0.207 62 K C 2.105 178.753 176.600 0.081 0.000 1.049 62 K CA 1.247 57.582 56.287 0.080 0.000 0.933 62 K CB -0.581 31.953 32.500 0.058 0.000 0.714 62 K HN 0.491 nan 8.250 nan 0.000 0.438 63 V N 0.980 120.946 119.914 0.087 0.000 2.469 63 V HA -0.236 3.879 4.120 -0.009 0.000 0.251 63 V C 1.784 177.889 176.094 0.018 0.000 1.064 63 V CA 1.684 64.004 62.300 0.032 0.000 1.066 63 V CB -0.402 31.458 31.823 0.062 0.000 0.667 63 V HN 0.312 nan 8.190 nan 0.000 0.461 64 F N 0.584 120.517 119.950 -0.029 0.000 2.259 64 F HA -0.106 4.416 4.527 -0.009 0.000 0.298 64 F C 2.346 178.127 175.800 -0.033 0.000 1.088 64 F CA 1.968 59.950 58.000 -0.030 0.000 1.358 64 F CB -0.112 38.883 39.000 -0.009 0.000 1.040 64 F HN 0.231 nan 8.300 nan 0.000 0.505 65 Q N 0.193 120.095 119.800 0.169 0.000 2.083 65 Q HA -0.142 4.193 4.340 -0.009 0.000 0.198 65 Q C 2.118 178.097 176.000 -0.035 0.000 0.969 65 Q CA 1.339 57.192 55.803 0.084 0.000 0.838 65 Q CB -0.147 28.652 28.738 0.103 0.000 0.900 65 Q HN 0.435 nan 8.270 nan 0.000 0.436 66 K N 0.769 121.142 120.400 -0.044 0.000 2.025 66 K HA -0.088 4.227 4.320 -0.009 0.000 0.207 66 K C 2.145 178.671 176.600 -0.124 0.000 1.049 66 K CA 0.953 57.198 56.287 -0.070 0.000 0.933 66 K CB -0.168 32.296 32.500 -0.060 0.000 0.714 66 K HN 0.170 nan 8.250 nan 0.000 0.438 67 L N 0.926 122.032 121.223 -0.196 0.000 2.131 67 L HA -0.140 4.194 4.340 -0.009 0.000 0.210 67 L C 0.531 177.267 176.870 -0.224 0.000 1.092 67 L CA 0.436 55.136 54.840 -0.234 0.000 0.759 67 L CB -0.924 40.947 42.059 -0.313 0.000 0.903 67 L HN 0.370 nan 8.230 nan 0.000 0.435 68 N N 0.259 118.795 118.700 -0.273 0.000 2.678 68 N HA -0.171 4.564 4.740 -0.009 0.000 0.268 68 N C -0.701 174.674 175.510 -0.225 0.000 1.010 68 N CA 0.643 53.550 53.050 -0.238 0.000 0.784 68 N CB -0.568 37.844 38.487 -0.124 0.000 0.905 68 N HN 0.246 nan 8.380 nan 0.000 0.552 69 V N -0.903 118.819 119.914 -0.321 0.000 2.715 69 V HA 0.593 4.707 4.120 -0.009 0.000 0.310 69 V C 0.483 176.469 176.094 -0.179 0.000 1.054 69 V CA -1.226 60.946 62.300 -0.213 0.000 0.928 69 V CB 2.009 33.717 31.823 -0.191 0.000 1.007 69 V HN 0.406 nan 8.190 nan 0.000 0.437 70 N N 2.806 121.449 118.700 -0.094 0.000 2.415 70 N HA 0.260 4.995 4.740 -0.009 0.000 0.250 70 N C 0.627 176.119 175.510 -0.030 0.000 1.127 70 N CA 0.067 53.090 53.050 -0.045 0.000 0.945 70 N CB 1.125 39.595 38.487 -0.029 0.000 1.196 70 N HN 0.598 nan 8.380 nan 0.000 0.499 71 V N 2.860 122.776 119.914 0.002 0.000 2.453 71 V HA -0.121 3.994 4.120 -0.009 0.000 0.247 71 V C 1.951 178.058 176.094 0.020 0.000 1.048 71 V CA 1.204 63.520 62.300 0.027 0.000 1.049 71 V CB -0.402 31.488 31.823 0.111 0.000 0.672 71 V HN 0.620 nan 8.190 nan 0.000 0.457 72 E N 1.241 121.458 120.200 0.028 0.000 2.097 72 E HA -0.203 4.142 4.350 -0.009 0.000 0.196 72 E C 2.328 178.927 176.600 -0.001 0.000 1.000 72 E CA 1.985 58.394 56.400 0.016 0.000 0.804 72 E CB -0.373 29.338 29.700 0.019 0.000 0.740 72 E HN 0.753 nan 8.360 nan 0.000 0.454 73 S N -0.234 115.462 115.700 -0.007 0.000 2.540 73 S HA 0.112 4.576 4.470 -0.009 0.000 0.218 73 S C 1.005 175.590 174.600 -0.025 0.000 0.977 73 S CA -0.414 57.777 58.200 -0.015 0.000 0.918 73 S CB -0.335 62.857 63.200 -0.013 0.000 0.806 73 S HN 0.231 nan 8.310 nan 0.000 0.496 74 M N 1.804 121.387 119.600 -0.029 0.000 2.233 74 M HA 0.510 4.984 4.480 -0.009 0.000 0.350 74 M C -2.905 173.360 176.300 -0.058 0.000 1.176 74 M CA -1.534 53.742 55.300 -0.041 0.000 1.150 74 M CB 0.159 32.734 32.600 -0.041 0.000 1.530 74 M HN -0.199 nan 8.290 nan 0.000 0.459 75 P HA -0.011 nan 4.420 nan 0.000 0.265 75 P C 0.306 177.516 177.300 -0.150 0.000 1.193 75 P CA -0.327 62.720 63.100 -0.089 0.000 0.765 75 P CB 0.553 32.208 31.700 -0.074 0.000 0.823 76 L N 3.297 124.405 121.223 -0.190 0.000 2.042 76 L HA -0.243 4.092 4.340 -0.009 0.000 0.210 76 L C 1.917 178.404 176.870 -0.638 0.000 1.076 76 L CA 2.014 56.647 54.840 -0.345 0.000 0.749 76 L CB -0.878 41.009 42.059 -0.286 0.000 0.893 76 L HN 0.328 nan 8.230 nan 0.000 0.432 77 Q N -0.569 118.963 119.800 -0.446 0.000 2.226 77 Q HA -0.172 4.163 4.340 -0.009 0.000 0.204 77 Q C 1.836 177.704 176.000 -0.220 0.000 0.975 77 Q CA 1.423 57.000 55.803 -0.377 0.000 0.866 77 Q CB -0.468 28.204 28.738 -0.109 0.000 0.915 77 Q HN 0.589 nan 8.270 nan 0.000 0.440 78 D N 0.229 120.526 120.400 -0.172 0.000 2.234 78 D HA -0.082 4.552 4.640 -0.009 0.000 0.205 78 D C 1.865 178.124 176.300 -0.069 0.000 0.962 78 D CA 0.222 54.173 54.000 -0.082 0.000 0.855 78 D CB -0.064 40.699 40.800 -0.061 0.000 0.951 78 D HN 0.115 nan 8.370 nan 0.000 0.500 79 L N 0.176 121.311 121.223 -0.147 0.000 2.083 79 L HA -0.179 4.155 4.340 -0.009 0.000 0.209 79 L C 1.772 178.683 176.870 0.069 0.000 1.083 79 L CA 1.548 56.351 54.840 -0.062 0.000 0.752 79 L CB -0.628 41.369 42.059 -0.103 0.000 0.899 79 L HN -0.015 nan 8.230 nan 0.000 0.433 80 Y N 0.110 120.409 120.300 -0.002 0.000 2.181 80 Y HA -0.150 4.393 4.550 -0.011 0.000 0.288 80 Y C 2.772 178.661 175.900 -0.017 0.000 1.146 80 Y CA 1.241 59.332 58.100 -0.014 0.000 1.164 80 Y CB -0.907 37.544 38.460 -0.016 0.000 0.982 80 Y HN 0.202 nan 8.280 nan 0.000 0.515 81 R N -0.618 119.966 120.500 0.140 0.000 2.115 81 R HA -0.117 4.217 4.340 -0.009 0.000 0.230 81 R C 2.159 178.484 176.300 0.041 0.000 1.111 81 R CA 1.034 57.173 56.100 0.065 0.000 0.976 81 R CB -0.581 29.742 30.300 0.038 0.000 0.870 81 R HN 0.252 nan 8.270 nan 0.000 0.445 82 L N 0.955 122.215 121.223 0.061 0.000 2.093 82 L HA -0.076 4.258 4.340 -0.009 0.000 0.208 82 L C 1.896 178.828 176.870 0.103 0.000 1.085 82 L CA 1.576 56.471 54.840 0.092 0.000 0.755 82 L CB -0.123 41.989 42.059 0.089 0.000 0.904 82 L HN 0.099 nan 8.230 nan 0.000 0.435 83 I N -0.276 120.346 120.570 0.087 0.000 2.394 83 I HA -0.269 3.895 4.170 -0.009 0.000 0.251 83 I C 2.131 178.245 176.117 -0.004 0.000 1.136 83 I CA 1.420 62.755 61.300 0.058 0.000 1.425 83 I CB -0.407 37.627 38.000 0.056 0.000 1.079 83 I HN 0.419 nan 8.210 nan 0.000 0.425 84 N N 1.026 119.717 118.700 -0.014 0.000 2.216 84 N HA -0.179 4.556 4.740 -0.009 0.000 0.183 84 N C 1.713 177.165 175.510 -0.096 0.000 1.017 84 N CA 1.276 54.295 53.050 -0.052 0.000 0.861 84 N CB 0.082 38.550 38.487 -0.032 0.000 0.986 84 N HN 0.298 nan 8.380 nan 0.000 0.428 85 E N -1.413 118.695 120.200 -0.154 0.000 2.216 85 E HA -0.054 4.290 4.350 -0.009 0.000 0.192 85 E C -0.131 176.108 176.600 -0.601 0.000 0.988 85 E CA 0.708 56.886 56.400 -0.370 0.000 0.834 85 E CB 0.132 29.558 29.700 -0.457 0.000 0.772 85 E HN 0.503 nan 8.360 nan 0.000 0.479 86 H N -0.789 118.296 119.070 0.026 0.000 2.488 86 H HA 0.166 4.716 4.556 -0.010 0.000 0.237 86 H C -2.129 173.197 175.328 -0.004 0.000 1.395 86 H CA -1.923 54.153 56.048 0.047 0.000 1.491 86 H CB 1.065 30.859 29.762 0.053 0.000 1.567 86 H HN 0.030 nan 8.280 nan 0.000 0.508 87 P HA -0.136 nan 4.420 nan 0.000 0.218 87 P C 1.876 179.026 177.300 -0.251 0.000 1.146 87 P CA 1.336 64.261 63.100 -0.291 0.000 0.813 87 P CB 0.158 31.428 31.700 -0.716 0.000 0.778 88 G N -0.359 108.454 108.800 0.021 0.000 2.501 88 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.220 88 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.220 88 G C 1.356 176.333 174.900 0.127 0.000 1.114 88 G CA 0.327 45.546 45.100 0.198 0.000 0.757 88 G HN 0.269 nan 8.290 nan 0.000 0.559 89 L N -0.300 120.992 121.223 0.115 0.000 2.201 89 L HA 0.122 4.457 4.340 -0.009 0.000 0.212 89 L C 1.185 178.097 176.870 0.072 0.000 1.105 89 L CA -0.007 54.915 54.840 0.136 0.000 0.775 89 L CB -0.307 41.847 42.059 0.160 0.000 0.913 89 L HN 0.138 nan 8.230 nan 0.000 0.440 90 L N 0.616 121.844 121.223 0.009 0.000 2.367 90 L HA 0.110 4.444 4.340 -0.009 0.000 0.275 90 L C 0.739 177.603 176.870 -0.009 0.000 1.129 90 L CA -0.019 54.806 54.840 -0.026 0.000 0.839 90 L CB 0.560 42.560 42.059 -0.098 0.000 1.133 90 L HN 0.130 nan 8.230 nan 0.000 0.453 91 R N 3.496 123.992 120.500 -0.007 0.000 2.679 91 R HA 0.433 4.767 4.340 -0.009 0.000 0.269 91 R C -0.498 175.812 176.300 0.017 0.000 1.076 91 R CA -0.238 55.865 56.100 0.004 0.000 1.160 91 R CB 0.745 31.041 30.300 -0.006 0.000 1.054 91 R HN 0.646 nan 8.270 nan 0.000 0.507 92 R N 1.082 121.604 120.500 0.037 0.000 2.680 92 R HA 0.461 4.795 4.340 -0.009 0.000 0.269 92 R C -2.961 173.374 176.300 0.059 0.000 1.026 92 R CA -1.940 54.193 56.100 0.055 0.000 0.889 92 R CB 1.350 31.693 30.300 0.071 0.000 1.241 92 R HN 0.392 nan 8.270 nan 0.000 0.463 93 P HA 0.339 nan 4.420 nan 0.000 0.276 93 P C -0.579 176.767 177.300 0.077 0.000 1.261 93 P CA -0.499 62.644 63.100 0.071 0.000 0.800 93 P CB 1.097 32.823 31.700 0.044 0.000 1.066 94 I N 1.259 121.902 120.570 0.121 0.000 2.439 94 I HA 0.361 4.526 4.170 -0.009 0.000 0.285 94 I C -0.034 176.168 176.117 0.143 0.000 1.021 94 I CA -0.762 60.627 61.300 0.149 0.000 1.091 94 I CB 1.337 39.453 38.000 0.192 0.000 1.242 94 I HN 0.123 nan 8.210 nan 0.000 0.439 95 I N 7.530 128.143 120.570 0.071 0.000 2.339 95 I HA 0.542 4.706 4.170 -0.009 0.000 0.290 95 I C -0.499 175.712 176.117 0.157 0.000 0.994 95 I CA -0.504 60.773 61.300 -0.039 0.000 1.191 95 I CB 1.912 39.743 38.000 -0.281 0.000 1.343 95 I HN 0.471 nan 8.210 nan 0.000 0.458 96 I N 6.201 126.856 120.570 0.141 0.000 2.752 96 I HA 0.446 4.611 4.170 -0.009 0.000 0.295 96 I C -1.832 174.422 176.117 0.228 0.000 1.219 96 I CA -0.239 61.209 61.300 0.247 0.000 1.030 96 I CB 2.253 40.376 38.000 0.205 0.000 1.259 96 I HN 0.725 nan 8.210 nan 0.000 0.423 97 D N 4.965 125.525 120.400 0.268 0.000 2.732 97 D HA 0.192 4.826 4.640 -0.009 0.000 0.292 97 D C 0.254 176.625 176.300 0.118 0.000 1.135 97 D CA -0.455 53.665 54.000 0.200 0.000 1.071 97 D CB 0.338 41.307 40.800 0.282 0.000 1.457 97 D HN 0.498 nan 8.370 nan 0.000 0.547 98 E N -0.396 119.855 120.200 0.086 0.000 2.510 98 E HA -0.175 4.170 4.350 -0.009 0.000 0.202 98 E C 0.736 177.354 176.600 0.030 0.000 1.072 98 E CA 1.095 57.526 56.400 0.052 0.000 0.883 98 E CB 0.108 29.834 29.700 0.043 0.000 0.818 98 E HN 0.355 nan 8.360 nan 0.000 0.548 99 K N 0.738 121.149 120.400 0.018 0.000 2.443 99 K HA 0.127 4.441 4.320 -0.009 0.000 0.200 99 K C 0.576 177.141 176.600 -0.058 0.000 1.278 99 K CA 0.330 56.602 56.287 -0.024 0.000 0.925 99 K CB 0.632 33.106 32.500 -0.044 0.000 1.225 99 K HN 0.167 nan 8.250 nan 0.000 0.514 100 R N -0.111 120.339 120.500 -0.084 0.000 2.836 100 R HA 0.597 4.932 4.340 -0.009 0.000 0.269 100 R C -1.640 174.650 176.300 -0.016 0.000 1.010 100 R CA -1.073 54.948 56.100 -0.133 0.000 0.930 100 R CB 0.986 31.073 30.300 -0.354 0.000 1.218 100 R HN -0.006 nan 8.270 nan 0.000 0.473 101 L N 0.898 122.124 121.223 0.004 0.000 2.381 101 L HA 0.501 4.835 4.340 -0.009 0.000 0.268 101 L C -1.505 175.423 176.870 0.097 0.000 0.997 101 L CA -0.251 54.650 54.840 0.102 0.000 0.818 101 L CB 2.296 44.395 42.059 0.067 0.000 1.310 101 L HN 0.897 nan 8.230 nan 0.000 0.416 102 Q N 3.165 123.068 119.800 0.172 0.000 2.289 102 Q HA 0.738 5.072 4.340 -0.009 0.000 0.270 102 Q C -2.256 173.792 176.000 0.080 0.000 1.038 102 Q CA -0.579 55.297 55.803 0.122 0.000 0.812 102 Q CB 2.286 31.159 28.738 0.225 0.000 1.300 102 Q HN 0.553 nan 8.270 nan 0.000 0.427 103 V N 3.710 123.646 119.914 0.037 0.000 2.448 103 V HA 0.936 5.050 4.120 -0.009 0.000 0.295 103 V C 0.315 176.417 176.094 0.013 0.000 1.025 103 V CA 0.311 62.628 62.300 0.029 0.000 0.859 103 V CB 1.004 32.838 31.823 0.018 0.000 0.988 103 V HN 1.086 nan 8.190 nan 0.000 0.431 104 G N 3.666 112.483 108.800 0.029 0.000 2.712 104 G HA2 -0.181 3.774 3.960 -0.009 0.000 0.686 104 G HA3 -0.181 3.774 3.960 -0.009 0.000 0.686 104 G C -1.182 173.746 174.900 0.047 0.000 1.321 104 G CA -0.448 44.674 45.100 0.037 0.000 0.813 104 G HN 1.256 nan 8.290 nan 0.000 0.599 105 Y N 2.652 122.919 120.300 -0.055 0.000 2.350 105 Y HA 0.645 5.191 4.550 -0.007 0.000 0.340 105 Y C 0.184 176.030 175.900 -0.090 0.000 1.006 105 Y CA -0.847 57.201 58.100 -0.087 0.000 1.166 105 Y CB 1.064 39.484 38.460 -0.066 0.000 1.168 105 Y HN 0.708 nan 8.280 nan 0.000 0.502 106 N N 5.587 123.794 118.700 -0.822 0.000 2.430 106 N HA 0.059 4.793 4.740 -0.009 0.000 0.290 106 N C 0.293 175.228 175.510 -0.958 0.000 1.063 106 N CA -0.210 52.410 53.050 -0.717 0.000 0.883 106 N CB 1.593 39.866 38.487 -0.357 0.000 1.465 106 N HN 1.029 nan 8.380 nan 0.000 0.493 107 E N 2.438 122.104 120.200 -0.889 0.000 2.267 107 E HA -0.175 4.169 4.350 -0.009 0.000 0.197 107 E C -0.012 176.385 176.600 -0.338 0.000 0.998 107 E CA 1.517 57.584 56.400 -0.554 0.000 0.830 107 E CB 0.391 29.995 29.700 -0.160 0.000 0.751 107 E HN 0.538 nan 8.360 nan 0.000 0.491 108 D N 0.000 120.231 120.400 -0.283 0.000 2.259 108 D HA -0.052 4.582 4.640 -0.009 0.000 0.216 108 D C 1.636 177.813 176.300 -0.206 0.000 0.961 108 D CA 0.508 54.400 54.000 -0.180 0.000 0.878 108 D CB -0.093 40.636 40.800 -0.119 0.000 1.009 108 D HN 0.262 nan 8.370 nan 0.000 0.490 109 E N 0.936 120.993 120.200 -0.239 0.000 2.077 109 E HA -0.111 4.233 4.350 -0.009 0.000 0.193 109 E C 2.223 178.681 176.600 -0.237 0.000 0.989 109 E CA 0.297 56.573 56.400 -0.206 0.000 0.800 109 E CB -0.022 29.568 29.700 -0.183 0.000 0.746 109 E HN 0.201 nan 8.360 nan 0.000 0.452 110 I N 1.413 121.757 120.570 -0.376 0.000 2.530 110 I HA -0.265 3.899 4.170 -0.009 0.000 0.257 110 I C 1.813 177.651 176.117 -0.465 0.000 1.179 110 I CA 0.933 61.957 61.300 -0.461 0.000 1.440 110 I CB 0.020 37.443 38.000 -0.963 0.000 1.087 110 I HN 0.036 nan 8.210 nan 0.000 0.440 111 R N 0.217 120.514 120.500 -0.339 0.000 2.293 111 R HA -0.117 4.217 4.340 -0.009 0.000 0.219 111 R C 1.884 178.189 176.300 0.008 0.000 1.091 111 R CA 0.508 56.582 56.100 -0.044 0.000 1.004 111 R CB -0.370 29.939 30.300 0.015 0.000 0.865 111 R HN 0.416 nan 8.270 nan 0.000 0.469 112 R N -0.304 120.134 120.500 -0.104 0.000 2.316 112 R HA -0.032 4.303 4.340 -0.009 0.000 0.202 112 R C 0.881 177.044 176.300 -0.229 0.000 1.029 112 R CA 0.779 56.773 56.100 -0.177 0.000 1.018 112 R CB 0.013 30.143 30.300 -0.282 0.000 0.888 112 R HN 0.197 nan 8.270 nan 0.000 0.471 113 F N 0.248 120.201 119.950 0.006 0.000 2.789 113 F HA 0.124 4.648 4.527 -0.006 0.000 0.300 113 F C 0.785 176.682 175.800 0.162 0.000 1.132 113 F CA -0.010 58.042 58.000 0.085 0.000 1.404 113 F CB 0.339 39.406 39.000 0.112 0.000 1.114 113 F HN -0.128 nan 8.300 nan 0.000 0.584 114 L N 2.624 124.029 121.223 0.305 0.000 2.371 114 L HA 0.234 4.568 4.340 -0.009 0.000 0.272 114 L C -1.667 175.280 176.870 0.128 0.000 1.124 114 L CA -1.901 53.075 54.840 0.227 0.000 0.816 114 L CB 0.371 42.549 42.059 0.199 0.000 1.129 114 L HN -0.133 nan 8.230 nan 0.000 0.448 115 P HA 0.173 nan 4.420 nan 0.000 0.278 115 P C -1.037 176.298 177.300 0.058 0.000 1.258 115 P CA -0.831 62.313 63.100 0.073 0.000 0.811 115 P CB 0.833 32.575 31.700 0.070 0.000 1.063 116 R N 1.368 121.893 120.500 0.041 0.000 2.347 116 R HA 0.151 4.485 4.340 -0.009 0.000 0.304 116 R C 0.176 176.496 176.300 0.033 0.000 1.072 116 R CA -0.260 55.860 56.100 0.033 0.000 0.980 116 R CB 0.342 30.655 30.300 0.022 0.000 0.986 116 R HN 0.277 nan 8.270 nan 0.000 0.448 117 K N 2.798 123.219 120.400 0.034 0.000 2.109 117 K HA 0.223 4.537 4.320 -0.009 0.000 0.243 117 K C 0.162 176.776 176.600 0.023 0.000 1.006 117 K CA -0.665 55.641 56.287 0.031 0.000 0.917 117 K CB 1.042 33.564 32.500 0.036 0.000 1.081 117 K HN 0.405 nan 8.250 nan 0.000 0.468 118 V N 0.000 119.926 119.914 0.020 0.000 2.409 118 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 118 V CA 0.000 62.309 62.300 0.015 0.000 1.235 118 V CB 0.000 31.831 31.823 0.013 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556