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 1ibl_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.404 176.600 -0.326 0.000 0.988 11 K CA 0.000 55.982 56.287 -0.508 0.000 0.838 11 K CB 0.000 32.059 32.500 -0.735 0.000 1.064 12 R N 2.141 122.450 120.500 -0.317 0.000 2.635 12 R HA 0.185 4.525 4.340 -0.000 0.000 0.393 12 R C -0.864 175.406 176.300 -0.049 0.000 1.070 12 R CA -0.396 55.625 56.100 -0.131 0.000 1.118 12 R CB 0.960 31.209 30.300 -0.085 0.000 1.341 12 R HN -0.024 nan 8.270 nan 0.000 0.628 13 Q N 0.240 120.012 119.800 -0.046 0.000 3.110 13 Q HA -0.173 4.167 4.340 -0.000 0.000 0.082 13 Q C 0.622 176.647 176.000 0.041 0.000 1.639 13 Q CA 0.735 56.543 55.803 0.009 0.000 0.318 13 Q CB -0.401 28.336 28.738 -0.001 0.000 0.639 13 Q HN 0.261 nan 8.270 nan 0.000 0.340 14 V N 0.234 120.193 119.914 0.075 0.000 3.485 14 V HA 0.151 4.271 4.120 -0.000 0.000 0.280 14 V C 1.469 177.600 176.094 0.062 0.000 1.495 14 V CA 0.951 63.297 62.300 0.077 0.000 1.018 14 V CB 0.139 32.030 31.823 0.113 0.000 0.818 14 V HN 0.943 nan 8.190 nan 0.000 0.436 15 A N 1.270 124.125 122.820 0.059 0.000 2.542 15 A HA -0.363 3.957 4.320 -0.000 0.000 0.365 15 A C 1.302 178.911 177.584 0.042 0.000 1.621 15 A CA 2.305 54.369 52.037 0.045 0.000 1.021 15 A CB -2.120 16.900 19.000 0.033 0.000 1.485 15 A HN 1.424 nan 8.150 nan 0.000 0.685 16 S N -0.050 115.673 115.700 0.038 0.000 2.616 16 S HA 0.737 5.207 4.470 -0.000 0.000 0.277 16 S C 0.296 174.921 174.600 0.042 0.000 1.234 16 S CA 0.780 59.001 58.200 0.034 0.000 1.028 16 S CB 1.582 64.798 63.200 0.027 0.000 0.988 16 S HN 2.530 nan 8.310 nan 0.000 0.522 17 G N 1.034 109.859 108.800 0.041 0.000 2.494 17 G HA2 0.551 4.511 3.960 -0.000 0.000 0.308 17 G HA3 0.551 4.511 3.960 -0.000 0.000 0.308 17 G C -1.830 173.102 174.900 0.053 0.000 1.263 17 G CA -1.096 44.037 45.100 0.055 0.000 0.840 17 G HN 0.745 nan 8.290 nan 0.000 0.479 18 R N -0.619 119.934 120.500 0.089 0.000 2.637 18 R HA 0.725 5.065 4.340 -0.000 0.000 0.291 18 R C -0.381 175.997 176.300 0.130 0.000 0.963 18 R CA -0.247 55.903 56.100 0.083 0.000 0.901 18 R CB 2.115 32.500 30.300 0.142 0.000 1.160 18 R HN 0.785 nan 8.270 nan 0.000 0.457 19 A N 3.154 125.998 122.820 0.041 0.000 2.277 19 A HA 0.421 4.741 4.320 -0.000 0.000 0.318 19 A C -1.396 176.219 177.584 0.053 0.000 1.339 19 A CA -0.455 51.632 52.037 0.084 0.000 0.875 19 A CB 0.253 19.274 19.000 0.035 0.000 1.158 19 A HN 0.649 nan 8.150 nan 0.000 0.514 20 Y N 2.493 122.812 120.300 0.031 0.000 2.367 20 Y HA 0.441 4.991 4.550 -0.000 0.000 0.342 20 Y C 0.292 176.227 175.900 0.058 0.000 0.979 20 Y CA -0.365 57.758 58.100 0.039 0.000 1.161 20 Y CB 1.040 39.520 38.460 0.034 0.000 1.155 20 Y HN 0.505 nan 8.280 nan 0.000 0.503 21 I N 3.873 124.538 120.570 0.158 0.000 2.321 21 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 21 I C -0.412 175.804 176.117 0.164 0.000 0.998 21 I CA -0.649 60.730 61.300 0.132 0.000 1.227 21 I CB 0.943 38.978 38.000 0.058 0.000 1.368 21 I HN 0.604 nan 8.210 nan 0.000 0.466 22 H N 6.328 125.444 119.070 0.077 0.000 2.486 22 H HA 0.584 5.140 4.556 -0.000 0.000 0.239 22 H C -0.071 175.283 175.328 0.044 0.000 1.480 22 H CA -0.452 55.632 56.048 0.061 0.000 1.324 22 H CB 0.376 30.171 29.762 0.055 0.000 1.486 22 H HN 0.727 nan 8.280 nan 0.000 0.544 23 A N 2.673 125.403 122.820 -0.152 0.000 2.366 23 A HA 0.576 4.896 4.320 -0.000 0.000 0.249 23 A C 0.076 177.523 177.584 -0.228 0.000 1.084 23 A CA 0.394 52.345 52.037 -0.144 0.000 0.794 23 A CB 0.155 19.089 19.000 -0.110 0.000 1.034 23 A HN 0.877 nan 8.150 nan 0.000 0.491 24 S N -0.686 114.927 115.700 -0.146 0.000 2.656 24 S HA 0.380 4.850 4.470 -0.000 0.000 0.265 24 S C -0.160 174.389 174.600 -0.084 0.000 1.110 24 S CA -0.355 57.794 58.200 -0.086 0.000 0.821 24 S CB -0.355 62.837 63.200 -0.014 0.000 1.099 24 S HN 0.553 nan 8.310 nan 0.000 0.471 25 Y N 1.203 121.516 120.300 0.021 0.000 2.509 25 Y HA 0.224 4.774 4.550 0.000 0.000 0.293 25 Y C 2.151 178.070 175.900 0.033 0.000 1.133 25 Y CA 0.975 59.092 58.100 0.028 0.000 1.283 25 Y CB -0.055 38.429 38.460 0.039 0.000 1.001 25 Y HN 0.589 nan 8.280 nan 0.000 0.555 26 N N -0.258 118.546 118.700 0.174 0.000 2.220 26 N HA 0.057 4.797 4.740 -0.000 0.000 0.195 26 N C -0.669 174.898 175.510 0.095 0.000 1.123 26 N CA 0.361 53.486 53.050 0.126 0.000 0.874 26 N CB 0.311 38.876 38.487 0.131 0.000 0.995 26 N HN 0.286 nan 8.380 nan 0.000 0.498 27 N N -1.503 117.247 118.700 0.084 0.000 4.851 27 N HA -0.003 4.737 4.740 -0.000 0.000 0.190 27 N C -1.941 173.621 175.510 0.087 0.000 1.101 27 N CA -0.153 52.949 53.050 0.087 0.000 0.958 27 N CB 0.182 38.737 38.487 0.113 0.000 1.570 27 N HN -0.257 nan 8.380 nan 0.000 0.601 28 T N 2.494 117.098 114.554 0.083 0.000 2.895 28 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 28 T C -0.355 174.427 174.700 0.137 0.000 1.014 28 T CA -0.562 61.590 62.100 0.085 0.000 1.037 28 T CB 0.503 69.400 68.868 0.048 0.000 1.006 28 T HN 0.570 nan 8.240 nan 0.000 0.468 29 I N 0.794 121.471 120.570 0.178 0.000 2.627 29 I HA 0.692 4.862 4.170 -0.000 0.000 0.288 29 I C -1.150 175.086 176.117 0.200 0.000 1.202 29 I CA -1.210 60.211 61.300 0.202 0.000 1.050 29 I CB 1.537 39.666 38.000 0.215 0.000 1.264 29 I HN 0.472 nan 8.210 nan 0.000 0.429 30 V N 2.420 122.444 119.914 0.182 0.000 2.732 30 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 30 V C -0.093 176.120 176.094 0.199 0.000 1.053 30 V CA -0.319 62.082 62.300 0.169 0.000 0.957 30 V CB 1.465 33.357 31.823 0.115 0.000 1.018 30 V HN 0.824 nan 8.190 nan 0.000 0.452 31 T N 5.200 119.866 114.554 0.187 0.000 3.050 31 T HA 0.520 4.870 4.350 -0.000 0.000 0.310 31 T C -0.491 174.302 174.700 0.155 0.000 0.978 31 T CA -0.225 61.977 62.100 0.169 0.000 1.013 31 T CB 0.858 69.762 68.868 0.060 0.000 1.000 31 T HN 0.567 nan 8.240 nan 0.000 0.447 32 I N 2.909 123.544 120.570 0.109 0.000 2.441 32 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 32 I C 0.935 177.092 176.117 0.067 0.000 1.049 32 I CA -0.023 61.329 61.300 0.087 0.000 1.381 32 I CB 1.132 39.148 38.000 0.027 0.000 1.409 32 I HN 0.532 nan 8.210 nan 0.000 0.523 33 T N 4.429 119.046 114.554 0.105 0.000 2.926 33 T HA 0.362 4.712 4.350 -0.000 0.000 0.289 33 T C -0.729 174.017 174.700 0.078 0.000 1.054 33 T CA -0.676 61.469 62.100 0.075 0.000 1.015 33 T CB 1.487 70.415 68.868 0.101 0.000 1.167 33 T HN 0.701 nan 8.240 nan 0.000 0.526 34 D N 1.464 121.904 120.400 0.065 0.000 2.283 34 D HA 0.298 4.938 4.640 -0.000 0.000 0.248 34 D C -1.942 174.400 176.300 0.070 0.000 1.072 34 D CA -2.028 52.013 54.000 0.069 0.000 0.929 34 D CB 0.629 41.468 40.800 0.066 0.000 1.182 34 D HN 0.142 nan 8.370 nan 0.000 0.433 35 P HA -0.210 nan 4.420 nan 0.000 0.222 35 P C -0.074 177.260 177.300 0.057 0.000 1.152 35 P CA 1.914 65.047 63.100 0.055 0.000 0.838 35 P CB 0.010 31.736 31.700 0.042 0.000 0.771 36 D N -3.697 116.736 120.400 0.055 0.000 2.891 36 D HA 0.300 4.940 4.640 -0.000 0.000 0.332 36 D C 1.120 177.449 176.300 0.048 0.000 1.369 36 D CA -0.232 53.799 54.000 0.051 0.000 0.827 36 D CB -0.416 40.405 40.800 0.034 0.000 1.141 36 D HN 0.177 nan 8.370 nan 0.000 0.464 37 G N 0.809 109.651 108.800 0.070 0.000 2.299 37 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.237 37 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.237 37 G C 0.001 174.881 174.900 -0.033 0.000 1.027 37 G CA -0.184 44.933 45.100 0.028 0.000 0.619 37 G HN 0.512 nan 8.290 nan 0.000 0.513 38 N N 3.629 122.325 118.700 -0.007 0.000 2.442 38 N HA 0.477 5.217 4.740 -0.000 0.000 0.265 38 N C -2.384 173.119 175.510 -0.011 0.000 1.138 38 N CA -0.857 52.183 53.050 -0.018 0.000 0.956 38 N CB 1.303 39.792 38.487 0.005 0.000 1.067 38 N HN 0.226 nan 8.380 nan 0.000 0.474 39 P HA -0.025 nan 4.420 nan 0.000 0.267 39 P C 0.212 177.512 177.300 0.000 0.000 1.209 39 P CA 0.250 63.336 63.100 -0.024 0.000 0.763 39 P CB 1.016 32.686 31.700 -0.050 0.000 0.816 40 I N 2.112 122.665 120.570 -0.028 0.000 2.385 40 I HA -0.016 4.154 4.170 -0.000 0.000 0.244 40 I C 1.199 177.144 176.117 -0.288 0.000 1.089 40 I CA 1.536 62.752 61.300 -0.141 0.000 1.410 40 I CB 0.037 37.940 38.000 -0.163 0.000 1.117 40 I HN 0.480 nan 8.210 nan 0.000 0.429 41 T N -2.064 112.392 114.554 -0.163 0.000 2.840 41 T HA 0.355 4.705 4.350 -0.000 0.000 0.317 41 T C -1.578 173.179 174.700 0.095 0.000 1.401 41 T CA -0.900 61.139 62.100 -0.101 0.000 1.028 41 T CB 1.940 70.647 68.868 -0.269 0.000 1.317 41 T HN 0.345 nan 8.240 nan 0.000 0.495 42 W N 0.268 121.508 121.300 -0.101 0.000 3.047 42 W HA 0.840 5.500 4.660 0.000 0.000 0.341 42 W C -1.394 175.093 176.519 -0.052 0.000 1.225 42 W CA -1.113 56.193 57.345 -0.065 0.000 1.150 42 W CB 0.975 30.398 29.460 -0.061 0.000 1.470 42 W HN 1.081 nan 8.180 nan 0.000 0.578 43 S N 0.741 116.512 115.700 0.118 0.000 2.588 43 S HA 0.736 5.206 4.470 -0.000 0.000 0.269 43 S C -1.093 173.601 174.600 0.157 0.000 1.157 43 S CA 0.172 58.292 58.200 -0.134 0.000 0.824 43 S CB 1.340 64.457 63.200 -0.137 0.000 1.126 43 S HN 1.231 nan 8.310 nan 0.000 0.464 44 S N 0.611 116.347 115.700 0.061 0.000 2.672 44 S HA 0.632 5.101 4.470 -0.000 0.000 0.271 44 S C 0.994 175.639 174.600 0.075 0.000 1.171 44 S CA -0.069 58.224 58.200 0.155 0.000 0.817 44 S CB 0.535 63.915 63.200 0.301 0.000 1.150 44 S HN 1.396 nan 8.310 nan 0.000 0.478 45 G N 0.084 108.948 108.800 0.107 0.000 2.421 45 G HA2 0.205 4.165 3.960 -0.000 0.000 0.217 45 G HA3 0.205 4.165 3.960 -0.000 0.000 0.217 45 G C 1.204 176.165 174.900 0.102 0.000 1.143 45 G CA 0.801 45.969 45.100 0.113 0.000 0.784 45 G HN 1.188 nan 8.290 nan 0.000 0.541 46 G N 0.466 109.330 108.800 0.106 0.000 2.408 46 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 46 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 46 G C 1.736 176.652 174.900 0.027 0.000 1.156 46 G CA 0.938 46.090 45.100 0.088 0.000 0.793 46 G HN 0.252 nan 8.290 nan 0.000 0.535 47 V N 1.336 121.250 119.914 -0.001 0.000 2.317 47 V HA -0.178 3.942 4.120 -0.000 0.000 0.251 47 V C 2.088 178.097 176.094 -0.141 0.000 1.065 47 V CA 1.295 63.507 62.300 -0.146 0.000 1.049 47 V CB -0.412 31.233 31.823 -0.298 0.000 0.651 47 V HN 0.312 nan 8.190 nan 0.000 0.450 48 I N -1.151 119.349 120.570 -0.117 0.000 3.950 48 I HA 0.298 4.468 4.170 -0.000 0.000 0.217 48 I C 2.178 178.199 176.117 -0.160 0.000 1.498 48 I CA 0.594 61.798 61.300 -0.160 0.000 0.801 48 I CB -0.370 37.508 38.000 -0.202 0.000 1.804 48 I HN 0.155 nan 8.210 nan 0.000 0.837 49 G N -0.411 108.224 108.800 -0.276 0.000 2.464 49 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.214 49 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.214 49 G C 0.339 175.159 174.900 -0.133 0.000 1.218 49 G CA 0.149 45.095 45.100 -0.257 0.000 0.794 49 G HN 0.467 nan 8.290 nan 0.000 0.542 50 Y N 0.879 121.182 120.300 0.006 0.000 2.996 50 Y HA -0.086 4.464 4.550 -0.000 0.000 0.347 50 Y C 1.773 177.686 175.900 0.022 0.000 1.276 50 Y CA 0.505 58.617 58.100 0.021 0.000 1.601 50 Y CB 0.565 39.040 38.460 0.024 0.000 1.193 50 Y HN 0.149 nan 8.280 nan 0.000 0.582 51 K N 1.969 122.486 120.400 0.195 0.000 2.348 51 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 51 K C 1.192 177.852 176.600 0.099 0.000 1.052 51 K CA 0.718 57.075 56.287 0.117 0.000 1.004 51 K CB 0.422 32.972 32.500 0.083 0.000 0.873 51 K HN 0.924 nan 8.250 nan 0.000 0.523 52 G N -0.930 107.927 108.800 0.095 0.000 2.861 52 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.160 52 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.160 52 G C 0.692 175.622 174.900 0.051 0.000 1.570 52 G CA 0.207 45.347 45.100 0.068 0.000 0.925 52 G HN 0.075 nan 8.290 nan 0.000 0.754 53 S N 0.817 116.537 115.700 0.033 0.000 2.402 53 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 53 S C 2.139 176.731 174.600 -0.013 0.000 1.030 53 S CA 2.133 60.342 58.200 0.014 0.000 1.003 53 S CB -0.178 63.026 63.200 0.006 0.000 0.813 53 S HN 0.482 nan 8.310 nan 0.000 0.477 54 R N 0.570 121.039 120.500 -0.050 0.000 2.359 54 R HA 0.258 4.598 4.340 -0.000 0.000 0.231 54 R C 1.144 177.368 176.300 -0.126 0.000 0.913 54 R CA 0.036 56.044 56.100 -0.153 0.000 1.075 54 R CB -0.591 29.492 30.300 -0.361 0.000 1.087 54 R HN 0.347 nan 8.270 nan 0.000 0.515 55 K N 0.765 121.175 120.400 0.017 0.000 2.209 55 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 55 K C 1.869 178.501 176.600 0.053 0.000 1.048 55 K CA 1.556 57.898 56.287 0.093 0.000 0.940 55 K CB -0.093 32.475 32.500 0.114 0.000 0.729 55 K HN 0.406 nan 8.250 nan 0.000 0.451 56 G N 1.031 109.844 108.800 0.021 0.000 2.408 56 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 56 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 56 G C 0.663 175.555 174.900 -0.014 0.000 1.156 56 G CA 0.265 45.372 45.100 0.011 0.000 0.793 56 G HN 0.284 nan 8.290 nan 0.000 0.535 57 T N 2.290 116.819 114.554 -0.042 0.000 2.860 57 T HA 0.007 4.357 4.350 -0.000 0.000 0.295 57 T C -0.287 174.418 174.700 0.008 0.000 1.041 57 T CA -0.008 62.069 62.100 -0.039 0.000 1.132 57 T CB 1.024 69.834 68.868 -0.098 0.000 1.072 57 T HN 0.063 nan 8.240 nan 0.000 0.504 58 P HA -0.161 nan 4.420 nan 0.000 0.216 58 P C 1.154 178.525 177.300 0.118 0.000 1.150 58 P CA 1.169 64.299 63.100 0.049 0.000 0.837 58 P CB -0.143 31.580 31.700 0.039 0.000 0.786 59 Y N 1.974 122.277 120.300 0.005 0.000 2.030 59 Y HA -0.214 4.336 4.550 -0.000 0.000 0.274 59 Y C 2.738 178.709 175.900 0.118 0.000 1.153 59 Y CA 1.463 59.596 58.100 0.055 0.000 1.115 59 Y CB -1.488 37.010 38.460 0.063 0.000 0.969 59 Y HN -0.038 nan 8.280 nan 0.000 0.488 60 A N 0.630 123.504 122.820 0.091 0.000 1.915 60 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 60 A C 2.509 180.097 177.584 0.007 0.000 1.198 60 A CA 3.069 55.182 52.037 0.128 0.000 0.647 60 A CB -1.724 17.413 19.000 0.229 0.000 0.825 60 A HN 0.721 nan 8.150 nan 0.000 0.456 61 A N -1.102 121.731 122.820 0.021 0.000 1.917 61 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 61 A C 2.212 179.787 177.584 -0.015 0.000 1.182 61 A CA 2.138 54.183 52.037 0.013 0.000 0.633 61 A CB -0.631 18.379 19.000 0.017 0.000 0.819 61 A HN 0.744 nan 8.150 nan 0.000 0.448 62 Q N -0.334 119.445 119.800 -0.034 0.000 2.020 62 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 62 Q C 2.028 177.963 176.000 -0.108 0.000 0.982 62 Q CA 1.697 57.472 55.803 -0.046 0.000 0.838 62 Q CB -0.309 28.429 28.738 0.001 0.000 0.899 62 Q HN 0.662 nan 8.270 nan 0.000 0.423 63 L N 0.507 121.590 121.223 -0.234 0.000 1.990 63 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 63 L C 2.677 179.468 176.870 -0.132 0.000 1.072 63 L CA 1.367 56.068 54.840 -0.233 0.000 0.755 63 L CB -0.938 40.913 42.059 -0.346 0.000 0.889 63 L HN 0.375 nan 8.230 nan 0.000 0.432 64 A N 0.102 122.866 122.820 -0.094 0.000 1.859 64 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 64 A C 2.562 180.123 177.584 -0.038 0.000 1.198 64 A CA 2.420 54.425 52.037 -0.054 0.000 0.629 64 A CB -1.121 17.878 19.000 -0.000 0.000 0.830 64 A HN 0.446 nan 8.150 nan 0.000 0.446 65 A N -0.401 122.408 122.820 -0.018 0.000 1.903 65 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 65 A C 2.232 179.803 177.584 -0.022 0.000 1.191 65 A CA 1.847 53.881 52.037 -0.005 0.000 0.638 65 A CB -0.814 18.187 19.000 0.002 0.000 0.823 65 A HN 0.527 nan 8.150 nan 0.000 0.451 66 L N -0.852 120.348 121.223 -0.037 0.000 2.012 66 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 66 L C 2.515 179.355 176.870 -0.051 0.000 1.073 66 L CA 1.849 56.666 54.840 -0.039 0.000 0.748 66 L CB -0.790 41.242 42.059 -0.046 0.000 0.891 66 L HN 0.460 nan 8.230 nan 0.000 0.431 67 D N 0.210 120.566 120.400 -0.073 0.000 2.108 67 D HA -0.235 4.405 4.640 -0.000 0.000 0.190 67 D C 2.142 178.390 176.300 -0.087 0.000 0.995 67 D CA 1.823 55.767 54.000 -0.094 0.000 0.834 67 D CB -0.031 40.693 40.800 -0.127 0.000 0.967 67 D HN 0.240 nan 8.370 nan 0.000 0.446 68 A N 0.615 123.390 122.820 -0.075 0.000 1.940 68 A HA -0.155 4.165 4.320 -0.000 0.000 0.221 68 A C 2.340 179.896 177.584 -0.046 0.000 1.190 68 A CA 3.147 55.150 52.037 -0.057 0.000 0.647 68 A CB -1.252 17.745 19.000 -0.005 0.000 0.821 68 A HN 0.400 nan 8.150 nan 0.000 0.457 69 A N -0.364 122.437 122.820 -0.031 0.000 1.821 69 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 69 A C 1.989 179.558 177.584 -0.025 0.000 1.216 69 A CA 1.919 53.944 52.037 -0.020 0.000 0.615 69 A CB -0.793 18.201 19.000 -0.011 0.000 0.862 69 A HN 0.524 nan 8.150 nan 0.000 0.450 70 K N -0.171 120.213 120.400 -0.026 0.000 2.005 70 K HA -0.308 4.012 4.320 -0.000 0.000 0.229 70 K C 2.003 178.590 176.600 -0.023 0.000 1.050 70 K CA 2.358 58.633 56.287 -0.021 0.000 0.994 70 K CB -0.455 32.028 32.500 -0.030 0.000 0.736 70 K HN 0.438 nan 8.250 nan 0.000 0.448 71 K N -0.049 120.319 120.400 -0.052 0.000 2.163 71 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 71 K C 2.194 178.743 176.600 -0.085 0.000 1.048 71 K CA 1.764 58.007 56.287 -0.072 0.000 0.928 71 K CB -0.279 32.140 32.500 -0.134 0.000 0.716 71 K HN 0.355 nan 8.250 nan 0.000 0.459 72 A N 0.471 123.239 122.820 -0.086 0.000 2.021 72 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 72 A C 1.985 179.584 177.584 0.025 0.000 1.163 72 A CA 0.677 52.661 52.037 -0.088 0.000 0.676 72 A CB -0.198 18.759 19.000 -0.071 0.000 0.818 72 A HN 0.154 nan 8.150 nan 0.000 0.453 73 M N -0.462 119.156 119.600 0.031 0.000 2.229 73 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 73 M C 2.459 178.811 176.300 0.087 0.000 1.063 73 M CA 1.174 56.505 55.300 0.051 0.000 1.114 73 M CB -0.363 32.255 32.600 0.029 0.000 1.387 73 M HN 0.480 nan 8.290 nan 0.000 0.420 74 A N -0.491 122.392 122.820 0.105 0.000 1.978 74 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 74 A C 1.535 179.239 177.584 0.200 0.000 1.170 74 A CA 1.452 53.568 52.037 0.133 0.000 0.636 74 A CB -0.921 18.165 19.000 0.144 0.000 0.810 74 A HN 0.499 nan 8.150 nan 0.000 0.448 75 Y N -0.564 119.738 120.300 0.003 0.000 2.553 75 Y HA 0.290 4.840 4.550 -0.000 0.000 0.303 75 Y C 1.894 177.799 175.900 0.008 0.000 1.194 75 Y CA 0.161 58.265 58.100 0.007 0.000 1.305 75 Y CB -0.339 38.128 38.460 0.012 0.000 1.045 75 Y HN 0.479 nan 8.280 nan 0.000 0.514 76 G N -1.311 107.571 108.800 0.138 0.000 2.176 76 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 76 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 76 G C 0.479 175.423 174.900 0.074 0.000 0.986 76 G CA -0.136 45.011 45.100 0.079 0.000 0.643 76 G HN 0.057 nan 8.290 nan 0.000 0.522 77 M N 0.524 120.178 119.600 0.090 0.000 2.252 77 M HA 0.311 4.791 4.480 -0.000 0.000 0.321 77 M C 1.347 177.673 176.300 0.043 0.000 1.070 77 M CA 1.577 56.914 55.300 0.063 0.000 1.143 77 M CB 0.287 32.919 32.600 0.055 0.000 1.498 77 M HN 0.719 nan 8.290 nan 0.000 0.445 78 Q N 0.123 119.943 119.800 0.033 0.000 1.810 78 Q HA 0.273 4.613 4.340 -0.000 0.000 0.178 78 Q C -0.641 175.371 176.000 0.019 0.000 0.788 78 Q CA -0.426 55.392 55.803 0.024 0.000 0.857 78 Q CB -0.051 28.701 28.738 0.023 0.000 1.275 78 Q HN 0.559 nan 8.270 nan 0.000 0.368 79 S N 0.025 115.737 115.700 0.020 0.000 2.658 79 S HA 0.576 5.046 4.470 -0.000 0.000 0.312 79 S C -1.558 173.052 174.600 0.017 0.000 1.006 79 S CA -0.122 58.087 58.200 0.016 0.000 0.855 79 S CB 1.570 64.779 63.200 0.015 0.000 1.053 79 S HN 0.584 nan 8.310 nan 0.000 0.455 80 V N 2.058 121.978 119.914 0.010 0.000 3.012 80 V HA 0.620 4.740 4.120 -0.000 0.000 0.307 80 V C -1.485 174.605 176.094 -0.008 0.000 1.166 80 V CA -1.120 61.184 62.300 0.008 0.000 0.974 80 V CB 2.139 33.969 31.823 0.011 0.000 1.040 80 V HN 0.817 nan 8.190 nan 0.000 0.428 81 D N 1.738 122.126 120.400 -0.020 0.000 2.373 81 D HA 0.536 5.176 4.640 -0.000 0.000 0.227 81 D C -0.158 176.095 176.300 -0.078 0.000 1.091 81 D CA -0.220 53.755 54.000 -0.042 0.000 0.840 81 D CB 1.782 42.555 40.800 -0.045 0.000 1.060 81 D HN 0.435 nan 8.370 nan 0.000 0.502 82 V N 3.184 123.055 119.914 -0.072 0.000 2.775 82 V HA 0.267 4.387 4.120 -0.000 0.000 0.299 82 V C 0.502 176.504 176.094 -0.153 0.000 1.062 82 V CA -0.325 61.918 62.300 -0.094 0.000 1.063 82 V CB 0.830 32.621 31.823 -0.053 0.000 0.994 82 V HN 0.480 nan 8.190 nan 0.000 0.483 83 I N 4.377 124.810 120.570 -0.229 0.000 2.466 83 I HA 0.316 4.486 4.170 -0.000 0.000 0.279 83 I C -0.603 175.425 176.117 -0.148 0.000 1.033 83 I CA -0.564 60.566 61.300 -0.283 0.000 1.123 83 I CB 1.711 39.308 38.000 -0.672 0.000 1.237 83 I HN 0.275 nan 8.210 nan 0.000 0.460 84 V N 6.693 126.561 119.914 -0.077 0.000 2.498 84 V HA 0.487 4.607 4.120 -0.000 0.000 0.279 84 V C 0.390 176.480 176.094 -0.008 0.000 1.048 84 V CA -0.439 61.843 62.300 -0.029 0.000 0.967 84 V CB 1.063 32.869 31.823 -0.028 0.000 0.988 84 V HN 0.661 nan 8.190 nan 0.000 0.473 85 R N 2.437 122.946 120.500 0.016 0.000 2.795 85 R HA 0.707 5.047 4.340 -0.000 0.000 0.275 85 R C 0.118 176.384 176.300 -0.057 0.000 0.981 85 R CA -0.148 55.965 56.100 0.022 0.000 0.917 85 R CB 2.194 32.565 30.300 0.117 0.000 1.202 85 R HN 1.117 nan 8.270 nan 0.000 0.469 86 G N 0.607 109.365 108.800 -0.070 0.000 2.757 86 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 86 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 86 G C -0.676 174.181 174.900 -0.072 0.000 1.452 86 G CA -0.645 44.385 45.100 -0.117 0.000 0.922 86 G HN 0.456 nan 8.290 nan 0.000 0.588 87 T N 2.544 117.082 114.554 -0.027 0.000 3.332 87 T HA 0.664 5.014 4.350 -0.000 0.000 0.385 87 T C 0.853 175.477 174.700 -0.126 0.000 1.695 87 T CA 0.483 62.568 62.100 -0.024 0.000 1.397 87 T CB 0.726 69.630 68.868 0.059 0.000 1.100 87 T HN 1.397 nan 8.240 nan 0.000 0.669 88 G N 0.849 109.493 108.800 -0.261 0.000 3.140 88 G HA2 0.817 4.777 3.960 -0.000 0.000 0.271 88 G HA3 0.817 4.777 3.960 -0.000 0.000 0.271 88 G C -0.590 174.074 174.900 -0.393 0.000 1.370 88 G CA -0.780 43.989 45.100 -0.552 0.000 1.014 88 G HN 0.679 nan 8.290 nan 0.000 0.541 89 A N -1.951 120.638 122.820 -0.384 0.000 2.259 89 A HA 0.627 4.947 4.320 -0.000 0.000 0.278 89 A C 1.628 179.141 177.584 -0.119 0.000 1.107 89 A CA 0.972 52.886 52.037 -0.205 0.000 0.828 89 A CB -0.100 18.804 19.000 -0.161 0.000 1.111 89 A HN 2.573 nan 8.150 nan 0.000 0.498 90 G N -0.543 108.217 108.800 -0.066 0.000 2.302 90 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.263 90 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.263 90 G C 1.441 176.323 174.900 -0.030 0.000 0.995 90 G CA 1.220 46.302 45.100 -0.030 0.000 0.622 90 G HN 0.929 nan 8.290 nan 0.000 0.538 91 R N 0.689 121.156 120.500 -0.056 0.000 2.177 91 R HA -0.156 4.184 4.340 -0.000 0.000 0.221 91 R C 2.181 178.466 176.300 -0.026 0.000 1.110 91 R CA 2.318 58.391 56.100 -0.045 0.000 0.875 91 R CB -0.682 29.578 30.300 -0.066 0.000 0.810 91 R HN 0.339 nan 8.270 nan 0.000 0.437 92 E N 0.308 120.491 120.200 -0.028 0.000 2.301 92 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 92 E C 1.903 178.499 176.600 -0.006 0.000 1.017 92 E CA 1.344 57.734 56.400 -0.017 0.000 0.831 92 E CB -0.100 29.590 29.700 -0.017 0.000 0.742 92 E HN 0.292 nan 8.360 nan 0.000 0.491 93 Q N -0.619 119.179 119.800 -0.004 0.000 2.083 93 Q HA 0.010 4.350 4.340 -0.000 0.000 0.198 93 Q C 2.027 178.035 176.000 0.013 0.000 0.969 93 Q CA 1.587 57.397 55.803 0.011 0.000 0.838 93 Q CB -0.360 28.390 28.738 0.020 0.000 0.900 93 Q HN 0.323 nan 8.270 nan 0.000 0.436 94 A N 0.626 123.451 122.820 0.008 0.000 1.969 94 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 94 A C 2.176 179.765 177.584 0.008 0.000 1.169 94 A CA 1.070 53.113 52.037 0.010 0.000 0.635 94 A CB -0.640 18.369 19.000 0.014 0.000 0.810 94 A HN 0.416 nan 8.150 nan 0.000 0.445 95 I N -1.146 119.426 120.570 0.003 0.000 2.208 95 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 95 I C 2.744 178.862 176.117 0.002 0.000 1.097 95 I CA 1.623 62.923 61.300 -0.000 0.000 1.363 95 I CB -0.346 37.650 38.000 -0.006 0.000 1.051 95 I HN 0.233 nan 8.210 nan 0.000 0.413 96 R N 0.739 121.242 120.500 0.005 0.000 2.092 96 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 96 R C 2.457 178.763 176.300 0.011 0.000 1.119 96 R CA 1.366 57.471 56.100 0.009 0.000 0.970 96 R CB -0.475 29.833 30.300 0.012 0.000 0.864 96 R HN 0.390 nan 8.270 nan 0.000 0.440 97 A N 1.090 123.917 122.820 0.013 0.000 1.842 97 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 97 A C 2.063 179.652 177.584 0.008 0.000 1.206 97 A CA 1.544 53.588 52.037 0.012 0.000 0.630 97 A CB -0.998 18.006 19.000 0.007 0.000 0.839 97 A HN 0.255 nan 8.150 nan 0.000 0.447 98 L N -0.649 120.578 121.223 0.006 0.000 2.151 98 L HA -0.361 3.979 4.340 -0.000 0.000 0.215 98 L C 2.922 179.795 176.870 0.005 0.000 1.084 98 L CA 2.041 56.884 54.840 0.006 0.000 0.764 98 L CB -0.731 41.332 42.059 0.007 0.000 0.891 98 L HN 0.587 nan 8.230 nan 0.000 0.435 99 Q N -0.699 119.104 119.800 0.005 0.000 2.083 99 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 99 Q C 2.345 178.349 176.000 0.007 0.000 0.969 99 Q CA 1.417 57.222 55.803 0.005 0.000 0.838 99 Q CB -0.196 28.544 28.738 0.004 0.000 0.900 99 Q HN 0.569 nan 8.270 nan 0.000 0.436 100 A N 1.289 124.114 122.820 0.009 0.000 2.168 100 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 100 A C 1.458 179.047 177.584 0.009 0.000 1.152 100 A CA 0.568 52.611 52.037 0.010 0.000 0.716 100 A CB -0.293 18.716 19.000 0.015 0.000 0.794 100 A HN 0.391 nan 8.150 nan 0.000 0.465 101 S N -1.298 114.406 115.700 0.006 0.000 2.640 101 S HA 0.435 4.905 4.470 -0.000 0.000 0.262 101 S C 1.495 176.099 174.600 0.005 0.000 1.232 101 S CA 0.064 58.267 58.200 0.004 0.000 0.988 101 S CB 0.425 63.626 63.200 0.002 0.000 1.034 101 S HN 0.488 nan 8.310 nan 0.000 0.569 102 G N 0.127 108.930 108.800 0.005 0.000 2.434 102 G HA2 0.052 4.012 3.960 -0.000 0.000 0.214 102 G HA3 0.052 4.012 3.960 -0.000 0.000 0.214 102 G C 0.561 175.466 174.900 0.009 0.000 1.202 102 G CA 0.282 45.387 45.100 0.007 0.000 0.788 102 G HN 0.708 nan 8.290 nan 0.000 0.539 103 L N 0.791 122.019 121.223 0.010 0.000 2.640 103 L HA -0.038 4.302 4.340 -0.000 0.000 0.300 103 L C 0.738 177.613 176.870 0.009 0.000 1.259 103 L CA 0.158 55.004 54.840 0.011 0.000 0.879 103 L CB 0.207 42.273 42.059 0.011 0.000 1.125 103 L HN 0.351 nan 8.230 nan 0.000 0.507 104 Q N 2.400 122.206 119.800 0.009 0.000 2.274 104 Q HA 0.320 4.660 4.340 -0.000 0.000 0.256 104 Q C -1.021 174.982 176.000 0.004 0.000 0.927 104 Q CA -0.750 55.056 55.803 0.006 0.000 0.939 104 Q CB 1.559 30.301 28.738 0.007 0.000 1.201 104 Q HN 0.482 nan 8.270 nan 0.000 0.426 105 V N 6.285 126.199 119.914 0.001 0.000 2.313 105 V HA 0.045 4.165 4.120 -0.000 0.000 0.252 105 V C 0.977 177.068 176.094 -0.005 0.000 1.112 105 V CA -0.135 62.163 62.300 -0.003 0.000 0.984 105 V CB 0.482 32.302 31.823 -0.005 0.000 1.157 105 V HN 0.769 nan 8.190 nan 0.000 0.493 106 K N 2.437 122.833 120.400 -0.006 0.000 2.439 106 K HA 0.054 4.374 4.320 -0.000 0.000 0.197 106 K C 0.821 177.414 176.600 -0.011 0.000 1.041 106 K CA 0.675 56.959 56.287 -0.006 0.000 0.970 106 K CB 0.228 32.726 32.500 -0.003 0.000 0.773 106 K HN 0.850 nan 8.250 nan 0.000 0.479 107 S N -1.215 114.475 115.700 -0.017 0.000 2.627 107 S HA 0.547 5.017 4.470 -0.000 0.000 0.268 107 S C -1.157 173.424 174.600 -0.032 0.000 1.130 107 S CA -1.084 57.102 58.200 -0.023 0.000 0.819 107 S CB 1.172 64.356 63.200 -0.027 0.000 1.100 107 S HN -0.031 nan 8.310 nan 0.000 0.465 108 I N 0.850 121.400 120.570 -0.033 0.000 2.644 108 I HA 0.648 4.818 4.170 -0.000 0.000 0.291 108 I C -1.500 174.591 176.117 -0.042 0.000 1.180 108 I CA -0.917 60.360 61.300 -0.039 0.000 1.040 108 I CB 2.309 40.292 38.000 -0.027 0.000 1.255 108 I HN 0.579 nan 8.210 nan 0.000 0.422 109 V N 4.173 124.053 119.914 -0.056 0.000 2.655 109 V HA 0.240 4.360 4.120 -0.000 0.000 0.301 109 V C -0.849 175.215 176.094 -0.049 0.000 1.082 109 V CA -0.572 61.698 62.300 -0.051 0.000 0.899 109 V CB 2.287 34.073 31.823 -0.062 0.000 1.014 109 V HN 0.719 nan 8.190 nan 0.000 0.429 110 D N 3.149 123.531 120.400 -0.030 0.000 2.312 110 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 110 D C -0.395 175.897 176.300 -0.014 0.000 1.150 110 D CA 0.222 54.210 54.000 -0.021 0.000 0.870 110 D CB 1.878 42.671 40.800 -0.012 0.000 1.153 110 D HN 0.738 nan 8.370 nan 0.000 0.457 111 D N 2.172 122.567 120.400 -0.009 0.000 2.673 111 D HA 0.066 4.706 4.640 -0.000 0.000 0.278 111 D C -0.636 175.676 176.300 0.019 0.000 1.393 111 D CA -0.275 53.728 54.000 0.004 0.000 0.805 111 D CB 0.371 41.172 40.800 0.001 0.000 1.110 111 D HN 0.140 nan 8.370 nan 0.000 0.476 112 T N 3.525 118.088 114.554 0.015 0.000 2.822 112 T HA 0.097 4.447 4.350 -0.000 0.000 0.288 112 T C -2.099 172.610 174.700 0.015 0.000 0.991 112 T CA -0.486 61.624 62.100 0.017 0.000 1.176 112 T CB 0.791 69.664 68.868 0.009 0.000 0.951 112 T HN 0.247 nan 8.240 nan 0.000 0.526 113 P HA 0.406 nan 4.420 nan 0.000 0.274 113 P C -0.951 176.341 177.300 -0.013 0.000 1.231 113 P CA -0.457 62.640 63.100 -0.005 0.000 0.790 113 P CB 1.038 32.732 31.700 -0.009 0.000 0.951 114 V N 2.937 122.833 119.914 -0.029 0.000 2.752 114 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 114 V C -2.759 173.301 176.094 -0.056 0.000 1.133 114 V CA -1.834 60.456 62.300 -0.016 0.000 0.919 114 V CB 1.682 33.524 31.823 0.032 0.000 1.026 114 V HN 0.447 nan 8.190 nan 0.000 0.429 115 P HA 0.441 nan 4.420 nan 0.000 0.275 115 P C -0.401 176.929 177.300 0.050 0.000 1.227 115 P CA -0.194 62.869 63.100 -0.060 0.000 0.781 115 P CB 0.297 31.980 31.700 -0.028 0.000 0.906 116 H N 2.309 121.377 119.070 -0.003 0.000 2.749 116 H HA 0.151 4.707 4.556 -0.000 0.000 0.306 116 H C -0.195 175.133 175.328 -0.001 0.000 1.091 116 H CA -0.113 55.935 56.048 -0.001 0.000 1.180 116 H CB -1.155 28.607 29.762 -0.000 0.000 1.349 116 H HN 0.377 nan 8.280 nan 0.000 0.570 117 N N -0.103 118.658 118.700 0.101 0.000 2.844 117 N HA -0.098 4.642 4.740 -0.000 0.000 0.269 117 N C 0.786 176.316 175.510 0.034 0.000 1.174 117 N CA 0.665 53.746 53.050 0.053 0.000 0.653 117 N CB -0.868 37.649 38.487 0.049 0.000 0.991 117 N HN 0.603 nan 8.380 nan 0.000 0.559 118 G N -0.434 108.373 108.800 0.013 0.000 2.797 118 G HA2 0.201 4.161 3.960 -0.000 0.000 0.211 118 G HA3 0.201 4.161 3.960 -0.000 0.000 0.211 118 G C 0.329 175.227 174.900 -0.003 0.000 1.236 118 G CA 0.516 45.617 45.100 0.002 0.000 0.833 118 G HN 0.523 nan 8.290 nan 0.000 0.624 119 C N 1.152 120.444 119.300 -0.013 0.000 2.341 119 C HA 0.650 5.110 4.460 -0.000 0.000 0.338 119 C C 0.719 175.704 174.990 -0.008 0.000 1.257 119 C CA -1.061 57.949 59.018 -0.013 0.000 1.883 119 C CB 0.827 28.553 27.740 -0.023 0.000 2.334 119 C HN 0.582 nan 8.230 nan 0.000 0.524 120 R N 4.453 124.953 120.500 0.001 0.000 2.473 120 R HA 0.114 4.454 4.340 -0.000 0.000 0.315 120 R C -1.763 174.545 176.300 0.012 0.000 0.972 120 R CA -0.328 55.778 56.100 0.011 0.000 1.047 120 R CB 0.179 30.487 30.300 0.014 0.000 0.932 120 R HN 0.577 nan 8.270 nan 0.000 0.411 121 P HA 0.023 nan 4.420 nan 0.000 0.271 121 P C -0.964 176.389 177.300 0.089 0.000 1.233 121 P CA -0.119 63.001 63.100 0.034 0.000 0.789 121 P CB 0.635 32.374 31.700 0.066 0.000 0.951 122 K N 0.605 121.095 120.400 0.151 0.000 2.276 122 K HA 0.002 4.322 4.320 -0.000 0.000 0.259 122 K C 1.502 178.203 176.600 0.168 0.000 1.001 122 K CA -0.302 56.090 56.287 0.174 0.000 0.927 122 K CB 0.442 33.092 32.500 0.251 0.000 0.969 122 K HN 0.405 nan 8.250 nan 0.000 0.490 123 K N 2.567 123.019 120.400 0.087 0.000 2.089 123 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 123 K C 1.908 178.512 176.600 0.006 0.000 1.048 123 K CA 2.001 58.312 56.287 0.040 0.000 0.926 123 K CB -0.012 32.497 32.500 0.015 0.000 0.714 123 K HN 0.520 nan 8.250 nan 0.000 0.448 124 K N -0.496 119.893 120.400 -0.019 0.000 2.173 124 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 124 K C 1.033 177.382 176.600 -0.419 0.000 1.046 124 K CA 1.756 57.902 56.287 -0.234 0.000 0.929 124 K CB -0.086 32.235 32.500 -0.298 0.000 0.720 124 K HN 0.228 nan 8.250 nan 0.000 0.453 125 F N 0.072 120.003 119.950 -0.032 0.000 2.678 125 F HA 0.284 4.811 4.527 -0.000 0.000 0.305 125 F C 1.213 176.999 175.800 -0.024 0.000 1.090 125 F CA -0.563 57.416 58.000 -0.034 0.000 1.272 125 F CB 0.337 39.319 39.000 -0.029 0.000 1.060 125 F HN -0.201 nan 8.300 nan 0.000 0.576 126 R N 0.410 120.981 120.500 0.118 0.000 2.650 126 R HA 0.221 4.561 4.340 -0.000 0.000 0.232 126 R C 0.814 177.132 176.300 0.030 0.000 1.247 126 R CA -0.471 55.672 56.100 0.071 0.000 1.061 126 R CB 0.192 30.524 30.300 0.052 0.000 1.279 126 R HN -0.187 nan 8.270 nan 0.000 0.549 127 K N -2.449 117.963 120.400 0.021 0.000 3.553 127 K HA -0.151 4.169 4.320 -0.000 0.000 0.303 127 K C -0.921 175.685 176.600 0.010 0.000 1.327 127 K CA 1.339 57.631 56.287 0.008 0.000 0.983 127 K CB -1.628 30.867 32.500 -0.007 0.000 1.275 127 K HN 0.693 nan 8.250 nan 0.000 0.453 128 A N 1.006 123.839 122.820 0.022 0.000 2.317 128 A HA 0.755 5.075 4.320 -0.000 0.000 0.327 128 A C 0.132 177.731 177.584 0.024 0.000 1.178 128 A CA 0.536 52.587 52.037 0.023 0.000 0.817 128 A CB 1.766 20.786 19.000 0.034 0.000 1.189 128 A HN 0.310 nan 8.150 nan 0.000 0.489 129 S N 0.000 115.711 115.700 0.019 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.210 58.200 0.017 0.000 1.107 129 S CB 0.000 63.209 63.200 0.015 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517