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 2d3k_1_A DATA FIRST_RESID 4 DATA SEQUENCE MFKYKQVIVA RADLKLSKGK LAAQVAHGAV TAAFEAYKKK REWFEAWFRE DATA SEQUENCE GQKKVVVKVE SEEELFKLKA EAEKLGLPNA LIRDAGLTEI PPGTVTVLAV DATA SEQUENCE GPAPEEIVDK VTGNLKLL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.323 176.300 0.039 0.000 1.140 4 M CA 0.000 55.350 55.300 0.083 0.000 0.988 4 M CB 0.000 32.641 32.600 0.069 0.000 1.302 5 F N 1.765 121.715 119.950 -0.001 0.000 2.421 5 F HA 0.351 4.877 4.527 -0.002 0.000 0.358 5 F C 1.249 177.048 175.800 -0.002 0.000 1.115 5 F CA -0.256 57.758 58.000 0.024 0.000 1.160 5 F CB 0.742 39.767 39.000 0.042 0.000 1.123 5 F HN 0.465 nan 8.300 nan 0.000 0.508 6 K N 2.472 122.936 120.400 0.107 0.000 2.366 6 K HA 0.005 4.325 4.320 -0.001 0.000 0.198 6 K C -0.573 175.835 176.600 -0.319 0.000 1.044 6 K CA 0.893 57.112 56.287 -0.114 0.000 0.973 6 K CB 0.147 32.546 32.500 -0.168 0.000 0.767 6 K HN 0.461 nan 8.250 nan 0.000 0.475 7 Y N 0.727 121.107 120.300 0.134 0.000 2.536 7 Y HA 0.307 4.856 4.550 -0.001 0.000 0.347 7 Y C -0.331 175.732 175.900 0.272 0.000 1.000 7 Y CA -1.124 57.057 58.100 0.136 0.000 1.051 7 Y CB 1.982 40.572 38.460 0.217 0.000 1.259 7 Y HN -0.170 nan 8.280 nan 0.000 0.468 8 K N 0.568 121.136 120.400 0.281 0.000 2.607 8 K HA 0.481 4.801 4.320 -0.001 0.000 0.287 8 K C -2.087 174.517 176.600 0.007 0.000 0.996 8 K CA -1.190 55.254 56.287 0.262 0.000 0.876 8 K CB 2.300 34.877 32.500 0.129 0.000 1.496 8 K HN 0.623 nan 8.250 nan 0.000 0.415 9 Q N 1.996 121.852 119.800 0.093 0.000 2.310 9 Q HA 0.423 4.763 4.340 -0.001 0.000 0.270 9 Q C -1.733 174.290 176.000 0.037 0.000 1.025 9 Q CA -0.895 54.880 55.803 -0.046 0.000 0.772 9 Q CB 2.274 30.964 28.738 -0.079 0.000 1.253 9 Q HN 0.503 nan 8.270 nan 0.000 0.450 10 V N 5.579 125.491 119.914 -0.003 0.000 2.398 10 V HA 0.435 4.554 4.120 -0.001 0.000 0.286 10 V C -0.453 175.647 176.094 0.010 0.000 1.026 10 V CA -0.629 61.675 62.300 0.006 0.000 0.868 10 V CB 1.414 33.231 31.823 -0.010 0.000 0.982 10 V HN 0.687 nan 8.190 nan 0.000 0.443 11 I N 5.431 126.013 120.570 0.019 0.000 2.339 11 I HA 0.355 4.525 4.170 -0.001 0.000 0.290 11 I C -0.070 176.049 176.117 0.004 0.000 0.994 11 I CA -0.233 61.078 61.300 0.019 0.000 1.191 11 I CB 1.751 39.771 38.000 0.034 0.000 1.343 11 I HN 0.277 nan 8.210 nan 0.000 0.458 12 V N 6.165 126.076 119.914 -0.004 0.000 2.385 12 V HA 0.705 4.824 4.120 -0.001 0.000 0.269 12 V C 0.469 176.552 176.094 -0.019 0.000 1.043 12 V CA -0.491 61.800 62.300 -0.014 0.000 0.906 12 V CB 0.861 32.671 31.823 -0.022 0.000 0.995 12 V HN 0.823 nan 8.190 nan 0.000 0.467 13 A N 5.577 128.387 122.820 -0.017 0.000 2.330 13 A HA 0.697 5.016 4.320 -0.001 0.000 0.327 13 A C 0.099 177.669 177.584 -0.023 0.000 1.155 13 A CA -0.857 51.169 52.037 -0.018 0.000 0.803 13 A CB 0.780 19.773 19.000 -0.012 0.000 1.208 13 A HN 0.797 nan 8.150 nan 0.000 0.477 14 R N 1.952 122.435 120.500 -0.028 0.000 2.291 14 R HA 0.289 4.629 4.340 -0.001 0.000 0.333 14 R C 1.025 177.316 176.300 -0.016 0.000 1.082 14 R CA 0.381 56.465 56.100 -0.027 0.000 0.948 14 R CB 0.852 31.131 30.300 -0.035 0.000 1.009 14 R HN 0.819 nan 8.270 nan 0.000 0.460 15 A N 3.287 126.099 122.820 -0.013 0.000 2.067 15 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 15 A C 1.597 179.178 177.584 -0.006 0.000 1.156 15 A CA 1.107 53.139 52.037 -0.009 0.000 0.683 15 A CB -0.061 18.934 19.000 -0.008 0.000 0.808 15 A HN 0.832 nan 8.150 nan 0.000 0.455 16 D N 0.533 120.929 120.400 -0.006 0.000 2.310 16 D HA -0.144 4.495 4.640 -0.001 0.000 0.212 16 D C 1.561 177.861 176.300 0.000 0.000 0.965 16 D CA 0.749 54.748 54.000 -0.002 0.000 0.879 16 D CB -0.415 40.384 40.800 -0.001 0.000 0.921 16 D HN 0.496 nan 8.370 nan 0.000 0.510 17 L N -0.288 120.935 121.223 -0.002 0.000 2.395 17 L HA 0.021 4.361 4.340 -0.001 0.000 0.218 17 L C 0.713 177.585 176.870 0.002 0.000 1.130 17 L CA 0.179 55.020 54.840 0.002 0.000 0.826 17 L CB -0.495 41.565 42.059 0.001 0.000 0.941 17 L HN -0.110 nan 8.230 nan 0.000 0.451 18 K N 1.242 121.642 120.400 0.000 0.000 3.419 18 K HA -0.177 4.142 4.320 -0.001 0.000 0.272 18 K C -0.435 176.165 176.600 0.001 0.000 0.973 18 K CA 0.217 56.504 56.287 0.000 0.000 0.749 18 K CB -1.642 30.859 32.500 0.001 0.000 1.403 18 K HN 0.279 nan 8.250 nan 0.000 0.456 19 L N 0.811 122.034 121.223 -0.000 0.000 2.439 19 L HA 0.185 4.524 4.340 -0.001 0.000 0.261 19 L C 1.385 178.253 176.870 -0.002 0.000 1.153 19 L CA -0.432 54.408 54.840 0.000 0.000 0.808 19 L CB 1.131 43.190 42.059 -0.000 0.000 1.126 19 L HN 0.367 nan 8.230 nan 0.000 0.460 20 S N 0.613 116.312 115.700 -0.002 0.000 2.589 20 S HA 0.056 4.526 4.470 -0.001 0.000 0.265 20 S C 0.897 175.492 174.600 -0.007 0.000 1.342 20 S CA -0.498 57.700 58.200 -0.004 0.000 1.005 20 S CB 0.893 64.091 63.200 -0.003 0.000 0.909 20 S HN 0.627 nan 8.310 nan 0.000 0.555 21 K N 1.105 121.500 120.400 -0.008 0.000 2.103 21 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 21 K C 2.130 178.722 176.600 -0.014 0.000 1.048 21 K CA 1.488 57.768 56.287 -0.011 0.000 0.930 21 K CB -1.078 31.416 32.500 -0.010 0.000 0.716 21 K HN 0.855 nan 8.250 nan 0.000 0.444 22 G N 1.174 109.966 108.800 -0.013 0.000 2.394 22 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.214 22 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.214 22 G C 1.394 176.279 174.900 -0.024 0.000 1.176 22 G CA 0.450 45.540 45.100 -0.017 0.000 0.786 22 G HN 0.243 nan 8.290 nan 0.000 0.533 23 K N -0.390 119.999 120.400 -0.017 0.000 2.148 23 K HA 0.039 4.359 4.320 -0.001 0.000 0.204 23 K C 2.356 178.938 176.600 -0.030 0.000 1.050 23 K CA 0.686 56.962 56.287 -0.019 0.000 0.942 23 K CB -0.223 32.275 32.500 -0.003 0.000 0.724 23 K HN 0.263 nan 8.250 nan 0.000 0.446 24 L N 1.278 122.487 121.223 -0.023 0.000 2.046 24 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 24 L C 2.216 179.062 176.870 -0.040 0.000 1.077 24 L CA 1.782 56.608 54.840 -0.024 0.000 0.747 24 L CB -0.711 41.338 42.059 -0.016 0.000 0.896 24 L HN 0.094 nan 8.230 nan 0.000 0.432 25 A N -0.368 122.427 122.820 -0.041 0.000 1.908 25 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 25 A C 2.459 179.990 177.584 -0.089 0.000 1.181 25 A CA 1.979 53.988 52.037 -0.047 0.000 0.627 25 A CB -1.213 17.766 19.000 -0.036 0.000 0.818 25 A HN 0.606 nan 8.150 nan 0.000 0.445 26 A N -1.310 121.436 122.820 -0.124 0.000 1.902 26 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 26 A C 2.129 179.438 177.584 -0.458 0.000 1.181 26 A CA 1.675 53.558 52.037 -0.257 0.000 0.623 26 A CB -0.448 18.430 19.000 -0.204 0.000 0.818 26 A HN 0.477 nan 8.150 nan 0.000 0.443 27 Q N -0.258 119.397 119.800 -0.241 0.000 2.084 27 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 27 Q C 2.333 178.301 176.000 -0.054 0.000 0.978 27 Q CA 1.550 57.286 55.803 -0.113 0.000 0.844 27 Q CB -0.930 27.812 28.738 0.006 0.000 0.898 27 Q HN 0.463 nan 8.270 nan 0.000 0.426 28 V N 1.278 121.162 119.914 -0.049 0.000 2.343 28 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 28 V C 2.357 178.459 176.094 0.014 0.000 1.051 28 V CA 1.735 64.033 62.300 -0.003 0.000 1.036 28 V CB -1.047 30.773 31.823 -0.004 0.000 0.654 28 V HN 0.336 nan 8.190 nan 0.000 0.451 29 A N -1.069 121.726 122.820 -0.043 0.000 1.902 29 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 29 A C 2.075 179.708 177.584 0.081 0.000 1.181 29 A CA 1.816 53.853 52.037 0.001 0.000 0.623 29 A CB -0.726 18.241 19.000 -0.055 0.000 0.818 29 A HN 0.650 nan 8.150 nan 0.000 0.443 30 H N -0.363 118.746 119.070 0.064 0.000 2.290 30 H HA -0.120 4.435 4.556 -0.001 0.000 0.298 30 H C 2.491 177.864 175.328 0.075 0.000 1.087 30 H CA 1.299 57.385 56.048 0.062 0.000 1.291 30 H CB -1.102 28.684 29.762 0.040 0.000 1.369 30 H HN 0.468 nan 8.280 nan 0.000 0.492 31 G N 0.397 109.316 108.800 0.200 0.000 2.446 31 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 31 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 31 G C 2.023 177.007 174.900 0.139 0.000 1.168 31 G CA 1.589 46.770 45.100 0.135 0.000 0.771 31 G HN 0.560 nan 8.290 nan 0.000 0.551 32 A N 0.028 122.939 122.820 0.151 0.000 1.877 32 A HA 0.060 4.380 4.320 -0.001 0.000 0.216 32 A C 2.638 180.369 177.584 0.245 0.000 1.186 32 A CA 1.977 54.128 52.037 0.190 0.000 0.620 32 A CB -0.716 18.408 19.000 0.207 0.000 0.822 32 A HN 0.272 nan 8.150 nan 0.000 0.443 33 V N -0.245 119.825 119.914 0.260 0.000 2.261 33 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 33 V C 2.770 179.090 176.094 0.377 0.000 1.047 33 V CA 2.542 65.047 62.300 0.343 0.000 1.015 33 V CB -1.419 30.592 31.823 0.314 0.000 0.642 33 V HN 0.613 nan 8.190 nan 0.000 0.446 34 T N 0.632 115.339 114.554 0.255 0.000 2.684 34 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 34 T C 2.014 176.832 174.700 0.197 0.000 1.036 34 T CA 1.850 64.072 62.100 0.202 0.000 1.148 34 T CB -0.517 68.423 68.868 0.119 0.000 0.863 34 T HN 0.573 nan 8.240 nan 0.000 0.436 35 A N 1.175 124.086 122.820 0.152 0.000 1.969 35 A HA 0.265 4.584 4.320 -0.001 0.000 0.218 35 A C 2.611 180.253 177.584 0.097 0.000 1.169 35 A CA 1.629 53.727 52.037 0.102 0.000 0.635 35 A CB -0.940 18.094 19.000 0.057 0.000 0.810 35 A HN 0.509 nan 8.150 nan 0.000 0.445 36 A N -1.098 121.807 122.820 0.141 0.000 1.898 36 A HA 0.013 4.332 4.320 -0.001 0.000 0.216 36 A C 1.907 179.470 177.584 -0.034 0.000 1.181 36 A CA 1.415 53.539 52.037 0.144 0.000 0.620 36 A CB -0.686 18.509 19.000 0.325 0.000 0.819 36 A HN 0.458 nan 8.150 nan 0.000 0.442 37 F N 0.230 120.199 119.950 0.032 0.000 2.259 37 F HA -0.060 4.466 4.527 -0.001 0.000 0.298 37 F C 2.493 178.302 175.800 0.014 0.000 1.088 37 F CA 1.303 59.280 58.000 -0.038 0.000 1.358 37 F CB -0.000 38.976 39.000 -0.041 0.000 1.040 37 F HN 0.194 nan 8.300 nan 0.000 0.505 38 E N 0.205 120.510 120.200 0.176 0.000 2.077 38 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 38 E C 2.459 179.099 176.600 0.067 0.000 0.989 38 E CA 1.222 57.687 56.400 0.108 0.000 0.800 38 E CB -0.582 29.171 29.700 0.089 0.000 0.746 38 E HN 0.356 nan 8.360 nan 0.000 0.452 39 A N 0.665 123.529 122.820 0.073 0.000 1.898 39 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 39 A C 2.132 179.739 177.584 0.039 0.000 1.181 39 A CA 1.454 53.552 52.037 0.100 0.000 0.620 39 A CB -0.916 18.198 19.000 0.191 0.000 0.819 39 A HN 0.354 nan 8.150 nan 0.000 0.442 40 Y N 0.897 121.020 120.300 -0.295 0.000 2.151 40 Y HA -0.254 4.295 4.550 -0.001 0.000 0.284 40 Y C 2.185 177.951 175.900 -0.224 0.000 1.166 40 Y CA 2.427 60.201 58.100 -0.544 0.000 1.163 40 Y CB -0.154 37.721 38.460 -0.974 0.000 0.974 40 Y HN 0.304 nan 8.280 nan 0.000 0.511 41 K N -0.329 120.006 120.400 -0.108 0.000 2.067 41 K HA -0.034 4.285 4.320 -0.001 0.000 0.203 41 K C 1.931 178.449 176.600 -0.138 0.000 1.048 41 K CA 1.526 57.735 56.287 -0.130 0.000 0.954 41 K CB -0.033 32.477 32.500 0.018 0.000 0.737 41 K HN 0.217 nan 8.250 nan 0.000 0.444 42 K N 0.002 120.346 120.400 -0.093 0.000 2.323 42 K HA 0.094 4.413 4.320 -0.001 0.000 0.197 42 K C 0.400 176.893 176.600 -0.178 0.000 1.043 42 K CA 0.494 56.714 56.287 -0.112 0.000 0.997 42 K CB 0.585 33.041 32.500 -0.073 0.000 0.807 42 K HN -0.174 nan 8.250 nan 0.000 0.497 43 K N 0.964 121.267 120.400 -0.161 0.000 3.253 43 K HA 0.167 4.487 4.320 -0.001 0.000 0.174 43 K C 0.200 176.752 176.600 -0.079 0.000 1.071 43 K CA -0.136 55.999 56.287 -0.253 0.000 0.836 43 K CB 1.266 33.586 32.500 -0.300 0.000 0.922 43 K HN -0.123 nan 8.250 nan 0.000 0.565 44 R N 1.703 122.134 120.500 -0.116 0.000 2.134 44 R HA -0.179 4.161 4.340 -0.001 0.000 0.248 44 R C 1.360 177.715 176.300 0.092 0.000 1.143 44 R CA 2.009 58.075 56.100 -0.058 0.000 0.957 44 R CB 0.151 30.340 30.300 -0.186 0.000 0.867 44 R HN 0.208 nan 8.270 nan 0.000 0.441 45 E N -0.928 119.292 120.200 0.034 0.000 2.110 45 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 45 E C 1.934 178.659 176.600 0.209 0.000 0.988 45 E CA 1.001 57.461 56.400 0.101 0.000 0.804 45 E CB -0.458 29.290 29.700 0.079 0.000 0.745 45 E HN 0.418 nan 8.360 nan 0.000 0.458 46 W N 0.610 121.932 121.300 0.036 0.000 2.358 46 W HA -0.126 4.534 4.660 -0.000 0.000 0.303 46 W C 2.276 178.764 176.519 -0.051 0.000 1.208 46 W CA 0.289 57.630 57.345 -0.008 0.000 1.274 46 W CB -1.441 28.093 29.460 0.124 0.000 1.138 46 W HN 0.084 nan 8.180 nan 0.000 0.515 47 F N 1.935 122.021 119.950 0.226 0.000 2.069 47 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 47 F C 2.241 178.212 175.800 0.285 0.000 1.113 47 F CA 2.178 60.331 58.000 0.256 0.000 1.214 47 F CB -0.473 38.648 39.000 0.203 0.000 0.978 47 F HN -0.254 nan 8.300 nan 0.000 0.474 48 E N 0.739 120.993 120.200 0.090 0.000 2.077 48 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 48 E C 2.432 178.983 176.600 -0.081 0.000 0.989 48 E CA 1.232 57.617 56.400 -0.025 0.000 0.800 48 E CB -0.984 28.771 29.700 0.091 0.000 0.746 48 E HN 0.520 nan 8.360 nan 0.000 0.452 49 A N 0.745 123.468 122.820 -0.161 0.000 1.902 49 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 49 A C 2.052 179.474 177.584 -0.270 0.000 1.181 49 A CA 1.475 53.327 52.037 -0.309 0.000 0.623 49 A CB -1.084 17.487 19.000 -0.715 0.000 0.818 49 A HN 0.430 nan 8.150 nan 0.000 0.443 50 W N -0.271 120.719 121.300 -0.517 0.000 2.333 50 W HA -0.213 4.446 4.660 -0.002 0.000 0.316 50 W C 1.839 178.265 176.519 -0.155 0.000 1.215 50 W CA 1.905 59.115 57.345 -0.225 0.000 1.278 50 W CB -0.771 28.612 29.460 -0.128 0.000 1.154 50 W HN 0.307 nan 8.180 nan 0.000 0.486 51 F N 1.999 121.718 119.950 -0.386 0.000 2.069 51 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 51 F C 2.804 178.380 175.800 -0.374 0.000 1.113 51 F CA 3.215 60.861 58.000 -0.590 0.000 1.214 51 F CB -0.790 37.814 39.000 -0.660 0.000 0.978 51 F HN -0.005 nan 8.300 nan 0.000 0.474 52 R N 0.133 120.585 120.500 -0.080 0.000 2.189 52 R HA -0.142 4.197 4.340 -0.001 0.000 0.223 52 R C 1.868 178.074 176.300 -0.156 0.000 1.092 52 R CA 1.679 57.722 56.100 -0.095 0.000 0.989 52 R CB -0.945 29.342 30.300 -0.020 0.000 0.876 52 R HN 0.434 nan 8.270 nan 0.000 0.457 53 E N 0.563 120.666 120.200 -0.161 0.000 2.435 53 E HA -0.005 4.344 4.350 -0.001 0.000 0.195 53 E C 0.332 176.837 176.600 -0.158 0.000 1.029 53 E CA 0.630 56.946 56.400 -0.140 0.000 0.865 53 E CB 0.192 29.882 29.700 -0.017 0.000 0.833 53 E HN 0.625 nan 8.360 nan 0.000 0.510 54 G N 1.577 110.206 108.800 -0.285 0.000 2.148 54 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.157 54 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.157 54 G C -0.110 174.514 174.900 -0.459 0.000 1.012 54 G CA -0.081 44.849 45.100 -0.284 0.000 0.677 54 G HN 0.390 nan 8.290 nan 0.000 0.506 55 Q N -0.479 118.791 119.800 -0.884 0.000 2.402 55 Q HA -0.289 4.051 4.340 -0.001 0.000 0.356 55 Q C 0.314 175.917 176.000 -0.662 0.000 1.344 55 Q CA 1.638 56.415 55.803 -1.710 0.000 1.062 55 Q CB -1.444 26.113 28.738 -1.969 0.000 1.268 55 Q HN 0.836 nan 8.270 nan 0.000 0.383 56 K N 1.539 121.845 120.400 -0.156 0.000 2.524 56 K HA 0.044 4.363 4.320 -0.001 0.000 0.279 56 K C -0.651 176.088 176.600 0.231 0.000 0.993 56 K CA 0.499 56.774 56.287 -0.020 0.000 1.030 56 K CB 0.567 32.964 32.500 -0.171 0.000 0.891 56 K HN 0.387 nan 8.250 nan 0.000 0.488 57 K N 2.633 123.078 120.400 0.076 0.000 2.422 57 K HA 0.452 4.771 4.320 -0.001 0.000 0.251 57 K C -1.520 175.090 176.600 0.015 0.000 0.933 57 K CA -1.052 55.309 56.287 0.124 0.000 0.798 57 K CB 2.466 35.055 32.500 0.148 0.000 1.238 57 K HN 0.244 nan 8.250 nan 0.000 0.428 58 V N 2.151 122.076 119.914 0.018 0.000 2.638 58 V HA 0.335 4.454 4.120 -0.001 0.000 0.306 58 V C -0.786 175.307 176.094 -0.001 0.000 1.052 58 V CA -0.968 61.323 62.300 -0.014 0.000 0.885 58 V CB 2.071 33.876 31.823 -0.030 0.000 0.999 58 V HN 0.477 nan 8.190 nan 0.000 0.424 59 V N 5.608 125.517 119.914 -0.008 0.000 2.370 59 V HA 0.598 4.717 4.120 -0.001 0.000 0.283 59 V C 0.101 176.188 176.094 -0.010 0.000 1.023 59 V CA -0.364 61.934 62.300 -0.004 0.000 0.857 59 V CB 1.531 33.352 31.823 -0.004 0.000 0.985 59 V HN 0.762 nan 8.190 nan 0.000 0.443 60 V N 2.918 122.826 119.914 -0.010 0.000 3.204 60 V HA 0.850 4.970 4.120 -0.001 0.000 0.316 60 V C -0.523 175.564 176.094 -0.012 0.000 1.160 60 V CA -0.987 61.306 62.300 -0.012 0.000 1.044 60 V CB 2.029 33.844 31.823 -0.013 0.000 1.136 60 V HN 0.930 nan 8.190 nan 0.000 0.455 61 K N 0.486 120.879 120.400 -0.013 0.000 2.480 61 K HA 0.917 5.237 4.320 -0.001 0.000 0.258 61 K C -1.152 175.439 176.600 -0.015 0.000 0.990 61 K CA -0.622 55.656 56.287 -0.014 0.000 0.857 61 K CB 2.392 34.885 32.500 -0.012 0.000 1.384 61 K HN 1.370 nan 8.250 nan 0.000 0.446 62 V N -2.470 117.433 119.914 -0.018 0.000 3.202 62 V HA 0.501 4.621 4.120 -0.001 0.000 0.306 62 V C -0.723 175.362 176.094 -0.016 0.000 1.283 62 V CA -0.809 61.481 62.300 -0.017 0.000 1.065 62 V CB 2.066 33.874 31.823 -0.025 0.000 1.079 62 V HN 0.938 nan 8.190 nan 0.000 0.448 63 E N 1.047 121.240 120.200 -0.011 0.000 2.693 63 E HA 0.367 4.717 4.350 -0.001 0.000 0.214 63 E C 0.037 176.634 176.600 -0.004 0.000 0.990 63 E CA 0.601 56.996 56.400 -0.007 0.000 1.047 63 E CB 0.895 30.594 29.700 -0.001 0.000 1.039 63 E HN 0.997 nan 8.360 nan 0.000 0.475 64 S N -0.919 114.774 115.700 -0.012 0.000 2.567 64 S HA 0.167 4.636 4.470 -0.001 0.000 0.270 64 S C 0.734 175.312 174.600 -0.035 0.000 1.152 64 S CA -0.770 57.427 58.200 -0.004 0.000 0.835 64 S CB 1.378 64.590 63.200 0.021 0.000 1.115 64 S HN 0.053 nan 8.310 nan 0.000 0.459 65 E N 0.760 120.947 120.200 -0.022 0.000 2.107 65 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 65 E C 1.021 177.580 176.600 -0.069 0.000 0.982 65 E CA 1.235 57.552 56.400 -0.138 0.000 0.809 65 E CB -0.421 29.298 29.700 0.032 0.000 0.756 65 E HN 0.625 nan 8.360 nan 0.000 0.459 66 E N 1.281 121.582 120.200 0.168 0.000 2.070 66 E HA -0.258 4.092 4.350 -0.001 0.000 0.197 66 E C 1.927 178.613 176.600 0.143 0.000 1.004 66 E CA 1.753 58.306 56.400 0.255 0.000 0.805 66 E CB -0.212 29.576 29.700 0.147 0.000 0.744 66 E HN 0.383 nan 8.360 nan 0.000 0.451 67 E N 0.431 120.656 120.200 0.043 0.000 2.077 67 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 67 E C 1.868 178.452 176.600 -0.027 0.000 0.989 67 E CA 1.002 57.409 56.400 0.012 0.000 0.800 67 E CB -0.256 29.440 29.700 -0.006 0.000 0.746 67 E HN 0.253 nan 8.360 nan 0.000 0.452 68 L N -0.483 120.662 121.223 -0.130 0.000 2.046 68 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 68 L C 2.252 179.015 176.870 -0.179 0.000 1.077 68 L CA 1.097 55.810 54.840 -0.213 0.000 0.747 68 L CB -0.517 41.317 42.059 -0.375 0.000 0.896 68 L HN 0.185 nan 8.230 nan 0.000 0.432 69 F N 0.409 120.367 119.950 0.013 0.000 2.134 69 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 69 F C 2.645 178.452 175.800 0.012 0.000 1.097 69 F CA 1.430 59.438 58.000 0.013 0.000 1.264 69 F CB -0.636 38.370 39.000 0.011 0.000 1.001 69 F HN -0.003 nan 8.300 nan 0.000 0.479 70 K N 0.745 121.256 120.400 0.186 0.000 2.057 70 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 70 K C 1.999 178.641 176.600 0.070 0.000 1.049 70 K CA 1.325 57.678 56.287 0.109 0.000 0.931 70 K CB -0.330 32.218 32.500 0.079 0.000 0.714 70 K HN 0.266 nan 8.250 nan 0.000 0.440 71 L N 0.878 122.128 121.223 0.045 0.000 2.093 71 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 71 L C 2.698 179.588 176.870 0.034 0.000 1.085 71 L CA 1.178 56.034 54.840 0.026 0.000 0.755 71 L CB -0.375 41.685 42.059 0.003 0.000 0.904 71 L HN 0.225 nan 8.230 nan 0.000 0.435 72 K N 0.542 120.969 120.400 0.046 0.000 2.057 72 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 72 K C 2.169 178.809 176.600 0.067 0.000 1.049 72 K CA 1.318 57.640 56.287 0.057 0.000 0.931 72 K CB -0.071 32.478 32.500 0.081 0.000 0.714 72 K HN 0.266 nan 8.250 nan 0.000 0.440 73 A N 1.267 124.134 122.820 0.079 0.000 1.940 73 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 73 A C 1.988 179.602 177.584 0.049 0.000 1.176 73 A CA 1.843 53.919 52.037 0.065 0.000 0.631 73 A CB -0.535 18.505 19.000 0.066 0.000 0.814 73 A HN 0.566 nan 8.150 nan 0.000 0.446 74 E N -0.275 119.952 120.200 0.045 0.000 2.072 74 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 74 E C 2.159 178.783 176.600 0.039 0.000 0.985 74 E CA 0.937 57.359 56.400 0.037 0.000 0.801 74 E CB -0.240 29.478 29.700 0.030 0.000 0.750 74 E HN 0.548 nan 8.360 nan 0.000 0.452 75 A N 1.274 124.119 122.820 0.041 0.000 1.902 75 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 75 A C 2.009 179.625 177.584 0.055 0.000 1.181 75 A CA 1.416 53.481 52.037 0.047 0.000 0.623 75 A CB -0.416 18.609 19.000 0.043 0.000 0.818 75 A HN 0.213 nan 8.150 nan 0.000 0.443 76 E N -0.158 120.073 120.200 0.051 0.000 2.072 76 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 76 E C 1.984 178.610 176.600 0.044 0.000 0.985 76 E CA 1.344 57.772 56.400 0.047 0.000 0.801 76 E CB -0.312 29.415 29.700 0.044 0.000 0.750 76 E HN 0.742 nan 8.360 nan 0.000 0.452 77 K N 0.840 121.265 120.400 0.041 0.000 2.103 77 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 77 K C 2.009 178.635 176.600 0.044 0.000 1.048 77 K CA 0.840 57.149 56.287 0.037 0.000 0.930 77 K CB -0.023 32.497 32.500 0.033 0.000 0.716 77 K HN 0.080 nan 8.250 nan 0.000 0.444 78 L N -0.350 120.905 121.223 0.054 0.000 2.558 78 L HA 0.144 4.483 4.340 -0.001 0.000 0.225 78 L C 1.038 177.967 176.870 0.098 0.000 1.128 78 L CA 0.420 55.303 54.840 0.072 0.000 0.868 78 L CB 0.127 42.229 42.059 0.072 0.000 1.006 78 L HN 0.522 nan 8.230 nan 0.000 0.454 79 G N 0.977 109.825 108.800 0.080 0.000 2.176 79 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.252 79 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.252 79 G C 0.090 175.067 174.900 0.128 0.000 1.024 79 G CA -0.155 44.991 45.100 0.076 0.000 0.755 79 G HN 0.225 nan 8.290 nan 0.000 0.507 80 L N 0.534 121.847 121.223 0.149 0.000 2.349 80 L HA 0.384 4.724 4.340 -0.001 0.000 0.275 80 L C -1.672 175.284 176.870 0.143 0.000 1.115 80 L CA -2.113 52.850 54.840 0.204 0.000 0.820 80 L CB 1.072 43.214 42.059 0.138 0.000 1.135 80 L HN -0.097 nan 8.230 nan 0.000 0.445 81 P HA 0.100 nan 4.420 nan 0.000 0.268 81 P C -1.426 175.918 177.300 0.072 0.000 1.204 81 P CA -0.066 63.097 63.100 0.105 0.000 0.768 81 P CB 0.515 32.288 31.700 0.122 0.000 0.842 82 N N 0.910 119.646 118.700 0.060 0.000 3.020 82 N HA 0.751 5.490 4.740 -0.001 0.000 0.248 82 N C -2.130 173.411 175.510 0.053 0.000 1.480 82 N CA -1.091 51.988 53.050 0.048 0.000 0.874 82 N CB 1.165 39.679 38.487 0.044 0.000 1.433 82 N HN 0.289 nan 8.380 nan 0.000 0.530 83 A N 0.307 123.156 122.820 0.048 0.000 2.480 83 A HA 0.578 4.898 4.320 -0.001 0.000 0.289 83 A C -2.007 175.600 177.584 0.038 0.000 1.044 83 A CA -0.538 51.530 52.037 0.052 0.000 0.761 83 A CB 0.835 19.877 19.000 0.069 0.000 1.289 83 A HN 0.714 nan 8.150 nan 0.000 0.401 84 L N 4.472 125.715 121.223 0.033 0.000 2.257 84 L HA 0.595 4.934 4.340 -0.001 0.000 0.290 84 L C -0.735 176.145 176.870 0.017 0.000 1.044 84 L CA -0.414 54.432 54.840 0.010 0.000 0.810 84 L CB 0.472 42.541 42.059 0.017 0.000 1.193 84 L HN 0.554 nan 8.230 nan 0.000 0.425 85 I N 5.729 126.307 120.570 0.013 0.000 2.385 85 I HA 0.431 4.600 4.170 -0.001 0.000 0.294 85 I C 0.202 176.329 176.117 0.017 0.000 0.988 85 I CA -0.248 61.068 61.300 0.027 0.000 1.265 85 I CB 1.123 39.168 38.000 0.076 0.000 1.388 85 I HN 0.626 nan 8.210 nan 0.000 0.480 86 R N 3.182 123.689 120.500 0.011 0.000 2.532 86 R HA 0.334 4.674 4.340 -0.001 0.000 0.297 86 R C -1.272 175.022 176.300 -0.009 0.000 0.984 86 R CA -0.774 55.334 56.100 0.013 0.000 0.884 86 R CB 2.308 32.621 30.300 0.022 0.000 1.182 86 R HN 0.458 nan 8.270 nan 0.000 0.442 87 D N 2.046 122.451 120.400 0.008 0.000 2.453 87 D HA 0.266 4.906 4.640 -0.001 0.000 0.238 87 D C 0.605 176.907 176.300 0.003 0.000 1.088 87 D CA -0.293 53.701 54.000 -0.009 0.000 0.854 87 D CB 1.890 42.727 40.800 0.061 0.000 1.076 87 D HN 0.630 nan 8.370 nan 0.000 0.533 88 A N 2.794 125.606 122.820 -0.014 0.000 2.067 88 A HA 0.025 4.345 4.320 -0.001 0.000 0.219 88 A C 1.918 179.506 177.584 0.006 0.000 1.158 88 A CA 1.446 53.481 52.037 -0.003 0.000 0.661 88 A CB -0.315 18.678 19.000 -0.010 0.000 0.801 88 A HN 0.583 nan 8.150 nan 0.000 0.452 89 G N -1.324 107.482 108.800 0.009 0.000 2.598 89 G HA2 0.169 4.129 3.960 -0.001 0.000 0.215 89 G HA3 0.169 4.129 3.960 -0.001 0.000 0.215 89 G C 0.509 175.428 174.900 0.032 0.000 1.131 89 G CA 0.158 45.271 45.100 0.022 0.000 0.785 89 G HN 0.351 nan 8.290 nan 0.000 0.539 90 L N 2.807 124.051 121.223 0.035 0.000 2.466 90 L HA 0.259 4.599 4.340 -0.001 0.000 0.248 90 L C 2.022 178.907 176.870 0.025 0.000 1.240 90 L CA 0.057 54.918 54.840 0.035 0.000 1.180 90 L CB 0.191 42.277 42.059 0.044 0.000 1.413 90 L HN 0.157 nan 8.230 nan 0.000 0.406 91 T N -2.696 111.870 114.554 0.020 0.000 3.113 91 T HA -0.118 4.232 4.350 -0.001 0.000 0.263 91 T C 1.209 175.918 174.700 0.015 0.000 1.143 91 T CA 0.944 63.053 62.100 0.016 0.000 1.090 91 T CB -0.254 68.622 68.868 0.013 0.000 0.922 91 T HN 0.675 nan 8.240 nan 0.000 0.521 92 E N 1.590 121.800 120.200 0.017 0.000 2.427 92 E HA 0.129 4.479 4.350 -0.001 0.000 0.196 92 E C 1.077 177.686 176.600 0.015 0.000 1.028 92 E CA 0.112 56.521 56.400 0.015 0.000 0.864 92 E CB -0.532 29.177 29.700 0.014 0.000 0.813 92 E HN 0.854 nan 8.360 nan 0.000 0.514 93 I N -2.706 117.875 120.570 0.018 0.000 2.892 93 I HA 0.546 4.716 4.170 -0.001 0.000 0.306 93 I C -2.824 173.305 176.117 0.020 0.000 1.078 93 I CA -3.569 57.742 61.300 0.019 0.000 1.032 93 I CB 1.711 39.723 38.000 0.020 0.000 1.229 93 I HN -0.362 nan 8.210 nan 0.000 0.435 94 P HA 0.150 nan 4.420 nan 0.000 0.264 94 P C -2.509 174.806 177.300 0.026 0.000 1.179 94 P CA -0.273 62.841 63.100 0.023 0.000 0.763 94 P CB -0.340 31.376 31.700 0.027 0.000 0.806 95 P HA 0.074 nan 4.420 nan 0.000 0.265 95 P C 0.934 178.253 177.300 0.032 0.000 1.193 95 P CA 1.194 64.308 63.100 0.023 0.000 0.765 95 P CB 0.214 31.925 31.700 0.018 0.000 0.823 96 G N 1.615 110.436 108.800 0.034 0.000 2.179 96 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.260 96 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.260 96 G C 0.309 175.250 174.900 0.068 0.000 0.977 96 G CA -0.020 45.110 45.100 0.050 0.000 0.641 96 G HN 0.573 nan 8.290 nan 0.000 0.533 97 T N 1.734 116.320 114.554 0.053 0.000 2.853 97 T HA 0.431 4.780 4.350 -0.001 0.000 0.298 97 T C 0.984 175.703 174.700 0.031 0.000 0.978 97 T CA 0.373 62.504 62.100 0.050 0.000 1.152 97 T CB 1.447 70.336 68.868 0.035 0.000 0.914 97 T HN 1.314 nan 8.240 nan 0.000 0.539 98 V N 2.721 122.640 119.914 0.009 0.000 2.614 98 V HA 0.426 4.545 4.120 -0.001 0.000 0.291 98 V C 1.126 177.185 176.094 -0.058 0.000 1.049 98 V CA -0.069 62.198 62.300 -0.056 0.000 1.038 98 V CB 0.713 32.407 31.823 -0.214 0.000 0.980 98 V HN 1.013 nan 8.190 nan 0.000 0.481 99 T N 1.544 116.079 114.554 -0.032 0.000 3.056 99 T HA 0.361 4.710 4.350 -0.001 0.000 0.241 99 T C 0.590 175.274 174.700 -0.027 0.000 1.006 99 T CA 0.752 62.843 62.100 -0.015 0.000 1.115 99 T CB 0.487 69.370 68.868 0.026 0.000 0.939 99 T HN 1.604 nan 8.240 nan 0.000 0.462 100 V N -1.155 118.746 119.914 -0.023 0.000 3.188 100 V HA 0.877 4.997 4.120 -0.001 0.000 0.305 100 V C -2.106 173.971 176.094 -0.029 0.000 1.232 100 V CA -1.553 60.734 62.300 -0.022 0.000 1.043 100 V CB 2.105 33.934 31.823 0.009 0.000 1.068 100 V HN 0.359 nan 8.190 nan 0.000 0.439 101 L N 2.583 123.790 121.223 -0.027 0.000 2.404 101 L HA 0.973 5.313 4.340 -0.001 0.000 0.272 101 L C -0.001 176.871 176.870 0.003 0.000 0.980 101 L CA -0.116 54.712 54.840 -0.019 0.000 0.836 101 L CB 1.212 43.246 42.059 -0.042 0.000 1.238 101 L HN 1.328 nan 8.230 nan 0.000 0.408 102 A N 4.882 127.715 122.820 0.021 0.000 2.290 102 A HA 0.781 5.101 4.320 -0.001 0.000 0.310 102 A C -1.056 176.537 177.584 0.015 0.000 1.202 102 A CA -0.487 51.565 52.037 0.026 0.000 0.837 102 A CB 1.126 20.156 19.000 0.051 0.000 1.139 102 A HN 0.537 nan 8.150 nan 0.000 0.509 103 V N 2.512 122.425 119.914 -0.001 0.000 2.444 103 V HA 0.766 4.885 4.120 -0.001 0.000 0.294 103 V C 0.690 176.757 176.094 -0.045 0.000 1.022 103 V CA 0.719 63.014 62.300 -0.008 0.000 0.850 103 V CB 0.481 32.300 31.823 -0.007 0.000 0.992 103 V HN 2.086 nan 8.190 nan 0.000 0.426 104 G N 6.642 115.414 108.800 -0.046 0.000 2.549 104 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.404 104 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.404 104 G C -3.053 171.702 174.900 -0.240 0.000 1.292 104 G CA -0.602 44.424 45.100 -0.123 0.000 0.935 104 G HN 0.661 nan 8.290 nan 0.000 0.512 105 P HA 0.449 nan 4.420 nan 0.000 0.267 105 P C 0.056 177.252 177.300 -0.173 0.000 1.200 105 P CA 1.353 64.045 63.100 -0.680 0.000 0.772 105 P CB 1.258 32.107 31.700 -1.419 0.000 0.855 106 A N 3.417 126.115 122.820 -0.204 0.000 2.544 106 A HA 0.596 4.915 4.320 -0.001 0.000 0.291 106 A C -3.099 174.193 177.584 -0.487 0.000 1.055 106 A CA -1.448 50.293 52.037 -0.493 0.000 0.651 106 A CB 0.264 18.935 19.000 -0.548 0.000 1.296 106 A HN 0.222 nan 8.150 nan 0.000 0.431 107 P HA 0.119 nan 4.420 nan 0.000 0.262 107 P C 0.538 177.572 177.300 -0.442 0.000 1.182 107 P CA 0.788 63.417 63.100 -0.786 0.000 0.761 107 P CB 0.603 31.881 31.700 -0.704 0.000 0.795 108 E N 2.965 122.970 120.200 -0.325 0.000 2.114 108 E HA -0.308 4.042 4.350 -0.001 0.000 0.199 108 E C 1.023 177.535 176.600 -0.147 0.000 1.008 108 E CA 1.992 58.291 56.400 -0.169 0.000 0.810 108 E CB -0.874 28.771 29.700 -0.092 0.000 0.739 108 E HN 0.439 nan 8.360 nan 0.000 0.456 109 E N 0.713 120.817 120.200 -0.161 0.000 2.077 109 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 109 E C 2.156 178.692 176.600 -0.106 0.000 0.989 109 E CA 1.695 58.027 56.400 -0.114 0.000 0.800 109 E CB -0.294 29.343 29.700 -0.105 0.000 0.746 109 E HN 0.458 nan 8.360 nan 0.000 0.452 110 I N 0.163 120.645 120.570 -0.147 0.000 2.394 110 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 110 I C 2.009 178.072 176.117 -0.089 0.000 1.136 110 I CA 0.546 61.780 61.300 -0.111 0.000 1.425 110 I CB -0.207 37.707 38.000 -0.144 0.000 1.079 110 I HN -0.007 nan 8.210 nan 0.000 0.425 111 V N 0.787 120.630 119.914 -0.118 0.000 2.427 111 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 111 V C 2.000 178.063 176.094 -0.052 0.000 1.051 111 V CA 1.841 64.093 62.300 -0.080 0.000 1.048 111 V CB -0.616 31.152 31.823 -0.091 0.000 0.666 111 V HN 0.376 nan 8.190 nan 0.000 0.456 112 D N -0.009 120.357 120.400 -0.056 0.000 2.219 112 D HA -0.155 4.484 4.640 -0.001 0.000 0.205 112 D C 2.125 178.408 176.300 -0.028 0.000 0.970 112 D CA 0.899 54.876 54.000 -0.039 0.000 0.851 112 D CB -0.194 40.582 40.800 -0.040 0.000 0.943 112 D HN 0.276 nan 8.370 nan 0.000 0.488 113 K N 0.563 120.945 120.400 -0.029 0.000 2.281 113 K HA -0.084 4.235 4.320 -0.001 0.000 0.203 113 K C 1.498 178.094 176.600 -0.007 0.000 1.046 113 K CA 0.764 57.042 56.287 -0.016 0.000 0.938 113 K CB -0.062 32.431 32.500 -0.012 0.000 0.737 113 K HN 0.024 nan 8.250 nan 0.000 0.458 114 V N -0.982 118.927 119.914 -0.009 0.000 2.599 114 V HA -0.042 4.077 4.120 -0.001 0.000 0.237 114 V C 1.850 177.941 176.094 -0.005 0.000 1.081 114 V CA 1.610 63.909 62.300 -0.002 0.000 1.107 114 V CB 0.138 31.962 31.823 0.002 0.000 0.808 114 V HN 0.547 nan 8.190 nan 0.000 0.486 115 T N -1.878 112.669 114.554 -0.012 0.000 3.086 115 T HA 0.138 4.488 4.350 -0.001 0.000 0.250 115 T C 1.785 176.477 174.700 -0.014 0.000 1.074 115 T CA 0.739 62.832 62.100 -0.012 0.000 0.988 115 T CB 0.286 69.146 68.868 -0.015 0.000 0.988 115 T HN 0.394 nan 8.240 nan 0.000 0.530 116 G N 1.902 110.692 108.800 -0.016 0.000 2.516 116 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.221 116 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.221 116 G C 1.307 176.200 174.900 -0.013 0.000 1.107 116 G CA 0.667 45.757 45.100 -0.017 0.000 0.747 116 G HN 0.597 nan 8.290 nan 0.000 0.567 117 N N -0.734 117.960 118.700 -0.010 0.000 2.238 117 N HA 0.206 4.946 4.740 -0.001 0.000 0.222 117 N C 0.085 175.590 175.510 -0.007 0.000 1.133 117 N CA -0.238 52.807 53.050 -0.007 0.000 0.854 117 N CB 0.023 38.508 38.487 -0.005 0.000 1.041 117 N HN 0.133 nan 8.380 nan 0.000 0.510 118 L N 0.587 121.805 121.223 -0.009 0.000 2.343 118 L HA 0.435 4.774 4.340 -0.001 0.000 0.275 118 L C 0.304 177.168 176.870 -0.011 0.000 1.056 118 L CA -0.993 53.841 54.840 -0.010 0.000 0.804 118 L CB 1.040 43.093 42.059 -0.011 0.000 1.203 118 L HN -0.074 nan 8.230 nan 0.000 0.440 119 K N 2.737 123.131 120.400 -0.010 0.000 2.144 119 K HA 0.469 4.788 4.320 -0.001 0.000 0.270 119 K C -0.336 176.257 176.600 -0.013 0.000 1.005 119 K CA -0.613 55.667 56.287 -0.011 0.000 0.932 119 K CB 1.279 33.773 32.500 -0.009 0.000 1.021 119 K HN 0.433 nan 8.250 nan 0.000 0.462 120 L N 2.217 123.431 121.223 -0.014 0.000 2.483 120 L HA 0.092 4.431 4.340 -0.001 0.000 0.275 120 L C 1.086 177.948 176.870 -0.014 0.000 1.220 120 L CA -0.183 54.647 54.840 -0.016 0.000 0.833 120 L CB -0.135 41.913 42.059 -0.018 0.000 1.102 120 L HN 0.426 nan 8.230 nan 0.000 0.490 121 L N 0.000 121.215 121.223 -0.014 0.000 2.949 121 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 121 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 121 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502