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 3i21_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 M N 1.524 121.121 119.600 -0.005 0.000 2.747 2 M HA 0.092 4.572 4.480 -0.000 0.000 0.221 2 M C 0.738 177.034 176.300 -0.006 0.000 1.107 2 M CA 0.945 56.242 55.300 -0.006 0.000 1.031 2 M CB -1.401 31.197 32.600 -0.003 0.000 1.727 2 M HN 0.719 nan 8.290 nan 0.000 0.517 3 Q N 1.039 120.835 119.800 -0.007 0.000 2.226 3 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 3 Q C 0.204 176.198 176.000 -0.009 0.000 0.975 3 Q CA 1.169 56.968 55.803 -0.006 0.000 0.866 3 Q CB 0.044 28.778 28.738 -0.006 0.000 0.915 3 Q HN 0.554 nan 8.270 nan 0.000 0.440 4 D N -0.688 119.704 120.400 -0.013 0.000 2.517 4 D HA 0.143 4.783 4.640 -0.000 0.000 0.301 4 D C -2.109 174.179 176.300 -0.019 0.000 1.202 4 D CA -2.127 51.862 54.000 -0.018 0.000 0.910 4 D CB 0.985 41.771 40.800 -0.023 0.000 1.021 4 D HN -0.077 nan 8.370 nan 0.000 0.499 5 P HA -0.068 nan 4.420 nan 0.000 0.220 5 P C 1.819 179.106 177.300 -0.022 0.000 1.148 5 P CA 0.212 63.302 63.100 -0.015 0.000 0.803 5 P CB 0.614 32.308 31.700 -0.010 0.000 0.782 6 I N 0.756 121.311 120.570 -0.027 0.000 2.039 6 I HA -0.250 3.920 4.170 -0.000 0.000 0.233 6 I C 2.362 178.455 176.117 -0.040 0.000 1.040 6 I CA 1.864 63.143 61.300 -0.035 0.000 1.308 6 I CB -1.999 35.978 38.000 -0.038 0.000 1.035 6 I HN -0.057 nan 8.210 nan 0.000 0.392 7 A N 0.362 123.158 122.820 -0.041 0.000 1.971 7 A HA -0.343 3.977 4.320 -0.000 0.000 0.222 7 A C 2.092 179.653 177.584 -0.038 0.000 1.182 7 A CA 2.578 54.589 52.037 -0.044 0.000 0.649 7 A CB -1.085 17.890 19.000 -0.043 0.000 0.818 7 A HN 0.568 nan 8.150 nan 0.000 0.458 8 D N -1.005 119.377 120.400 -0.030 0.000 2.087 8 D HA -0.222 4.418 4.640 -0.000 0.000 0.192 8 D C 1.987 178.271 176.300 -0.026 0.000 0.993 8 D CA 1.873 55.859 54.000 -0.024 0.000 0.828 8 D CB -0.303 40.486 40.800 -0.017 0.000 0.968 8 D HN 0.443 nan 8.370 nan 0.000 0.448 9 M N -0.079 119.504 119.600 -0.029 0.000 2.151 9 M HA -0.266 4.214 4.480 -0.000 0.000 0.256 9 M C 2.094 178.368 176.300 -0.044 0.000 1.072 9 M CA 1.809 57.088 55.300 -0.034 0.000 1.090 9 M CB -0.327 32.248 32.600 -0.042 0.000 1.294 9 M HN 0.171 nan 8.290 nan 0.000 0.415 10 L N -0.407 120.784 121.223 -0.054 0.000 2.013 10 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 10 L C 2.701 179.538 176.870 -0.055 0.000 1.073 10 L CA 2.135 56.936 54.840 -0.066 0.000 0.753 10 L CB -1.978 40.040 42.059 -0.069 0.000 0.890 10 L HN 0.549 nan 8.230 nan 0.000 0.432 11 T N -2.568 111.961 114.554 -0.042 0.000 2.857 11 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 11 T C 1.988 176.675 174.700 -0.021 0.000 1.048 11 T CA 0.622 62.703 62.100 -0.032 0.000 1.139 11 T CB -0.231 68.621 68.868 -0.027 0.000 0.874 11 T HN 0.255 nan 8.240 nan 0.000 0.455 12 R N 0.734 121.224 120.500 -0.018 0.000 2.088 12 R HA 0.053 4.393 4.340 -0.000 0.000 0.232 12 R C 2.569 178.867 176.300 -0.003 0.000 1.136 12 R CA 1.805 57.902 56.100 -0.006 0.000 0.926 12 R CB -0.800 29.498 30.300 -0.003 0.000 0.837 12 R HN 0.381 nan 8.270 nan 0.000 0.429 13 I N 0.547 121.108 120.570 -0.015 0.000 2.113 13 I HA -0.400 3.770 4.170 -0.000 0.000 0.242 13 I C 2.909 179.013 176.117 -0.022 0.000 1.064 13 I CA 1.581 62.869 61.300 -0.020 0.000 1.320 13 I CB -0.363 37.607 38.000 -0.050 0.000 1.028 13 I HN 0.235 nan 8.210 nan 0.000 0.406 14 R N 0.993 121.472 120.500 -0.036 0.000 2.122 14 R HA -0.237 4.103 4.340 -0.000 0.000 0.236 14 R C 1.995 178.293 176.300 -0.003 0.000 1.129 14 R CA 2.392 58.473 56.100 -0.032 0.000 0.925 14 R CB -0.338 29.939 30.300 -0.038 0.000 0.850 14 R HN 0.380 nan 8.270 nan 0.000 0.431 15 N N -0.390 118.312 118.700 0.002 0.000 2.520 15 N HA -0.072 4.668 4.740 -0.000 0.000 0.185 15 N C 1.437 176.968 175.510 0.035 0.000 1.068 15 N CA 1.069 54.128 53.050 0.016 0.000 0.911 15 N CB -0.200 38.292 38.487 0.009 0.000 0.961 15 N HN 0.451 nan 8.380 nan 0.000 0.446 16 G N 0.901 109.725 108.800 0.040 0.000 2.394 16 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 16 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 16 G C 1.491 176.467 174.900 0.126 0.000 1.176 16 G CA 0.291 45.435 45.100 0.072 0.000 0.786 16 G HN 0.178 nan 8.290 nan 0.000 0.533 17 Q N 0.788 120.649 119.800 0.102 0.000 1.975 17 Q HA -0.104 4.235 4.340 -0.000 0.000 0.205 17 Q C 2.988 179.099 176.000 0.185 0.000 0.990 17 Q CA 1.635 57.524 55.803 0.143 0.000 0.845 17 Q CB -1.022 27.713 28.738 -0.005 0.000 0.913 17 Q HN 0.401 nan 8.270 nan 0.000 0.420 18 A N 0.708 123.586 122.820 0.097 0.000 2.139 18 A HA -0.062 4.258 4.320 -0.000 0.000 0.221 18 A C 1.995 179.626 177.584 0.078 0.000 1.159 18 A CA 1.687 53.772 52.037 0.080 0.000 0.662 18 A CB -0.386 18.641 19.000 0.044 0.000 0.796 18 A HN 0.362 nan 8.150 nan 0.000 0.463 19 A N -1.817 121.054 122.820 0.084 0.000 2.308 19 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 19 A C 0.965 178.581 177.584 0.053 0.000 1.216 19 A CA 0.825 52.897 52.037 0.058 0.000 0.864 19 A CB -0.390 18.638 19.000 0.046 0.000 0.902 19 A HN 0.635 nan 8.150 nan 0.000 0.499 20 N N -1.193 117.573 118.700 0.110 0.000 2.900 20 N HA -0.144 4.596 4.740 -0.000 0.000 0.240 20 N C -0.673 174.773 175.510 -0.105 0.000 0.953 20 N CA 1.015 54.063 53.050 -0.004 0.000 0.950 20 N CB -1.173 37.261 38.487 -0.088 0.000 1.102 20 N HN 0.309 nan 8.380 nan 0.000 0.593 21 K N 0.898 121.322 120.400 0.039 0.000 2.440 21 K HA 0.095 4.415 4.320 -0.000 0.000 0.275 21 K C 1.543 178.178 176.600 0.059 0.000 1.082 21 K CA 0.798 57.105 56.287 0.034 0.000 1.135 21 K CB -0.128 32.413 32.500 0.067 0.000 0.864 21 K HN 0.343 nan 8.250 nan 0.000 0.479 22 A N 3.920 126.726 122.820 -0.024 0.000 1.877 22 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 22 A C 0.967 178.650 177.584 0.166 0.000 1.301 22 A CA 2.297 54.341 52.037 0.012 0.000 0.699 22 A CB -0.410 18.587 19.000 -0.004 0.000 0.844 22 A HN 0.802 nan 8.150 nan 0.000 0.464 23 A N -3.061 119.826 122.820 0.112 0.000 2.437 23 A HA 0.719 5.039 4.320 -0.000 0.000 0.292 23 A C -0.593 177.043 177.584 0.087 0.000 1.173 23 A CA 0.160 52.267 52.037 0.117 0.000 0.785 23 A CB 1.294 20.351 19.000 0.095 0.000 1.351 23 A HN 1.529 nan 8.150 nan 0.000 0.431 24 V N -1.177 118.784 119.914 0.078 0.000 3.181 24 V HA 0.867 4.987 4.120 -0.000 0.000 0.308 24 V C -0.431 175.695 176.094 0.053 0.000 1.214 24 V CA 0.318 62.654 62.300 0.059 0.000 1.053 24 V CB 2.366 34.222 31.823 0.055 0.000 1.069 24 V HN 1.386 nan 8.190 nan 0.000 0.441 25 T N 3.631 118.210 114.554 0.042 0.000 2.865 25 T HA 0.853 5.203 4.350 -0.000 0.000 0.294 25 T C -0.878 173.841 174.700 0.032 0.000 1.119 25 T CA -0.136 61.988 62.100 0.040 0.000 1.007 25 T CB 1.480 70.370 68.868 0.036 0.000 1.225 25 T HN 1.133 nan 8.240 nan 0.000 0.515 26 M N 0.636 120.255 119.600 0.032 0.000 3.147 26 M HA 0.611 5.091 4.480 -0.000 0.000 0.276 26 M C -3.135 173.181 176.300 0.025 0.000 1.211 26 M CA -1.920 53.394 55.300 0.023 0.000 0.820 26 M CB 1.747 34.357 32.600 0.017 0.000 1.621 26 M HN 0.279 nan 8.290 nan 0.000 0.507 27 P HA 0.205 nan 4.420 nan 0.000 0.284 27 P C -0.691 176.622 177.300 0.023 0.000 1.253 27 P CA -0.008 63.104 63.100 0.020 0.000 0.800 27 P CB 1.759 33.467 31.700 0.014 0.000 0.961 28 S N 1.613 117.330 115.700 0.028 0.000 2.608 28 S HA 0.362 4.832 4.470 -0.000 0.000 0.261 28 S C 0.586 175.200 174.600 0.023 0.000 1.314 28 S CA 0.307 58.527 58.200 0.033 0.000 0.992 28 S CB -0.332 62.893 63.200 0.041 0.000 0.935 28 S HN 0.551 nan 8.310 nan 0.000 0.564 29 S N 0.472 116.186 115.700 0.023 0.000 2.923 29 S HA 0.223 4.693 4.470 -0.000 0.000 0.193 29 S C 0.330 174.940 174.600 0.016 0.000 0.775 29 S CA -0.361 57.849 58.200 0.016 0.000 1.205 29 S CB -0.218 62.988 63.200 0.009 0.000 1.330 29 S HN 0.706 nan 8.310 nan 0.000 0.555 30 K N 0.779 121.194 120.400 0.025 0.000 11.088 30 K HA -0.270 4.050 4.320 -0.000 0.000 0.518 30 K C 1.147 177.756 176.600 0.014 0.000 0.411 30 K CA 1.894 58.196 56.287 0.026 0.000 1.873 30 K CB -1.995 30.518 32.500 0.022 0.000 0.794 30 K HN 0.593 nan 8.250 nan 0.000 1.246 31 L N 2.356 123.583 121.223 0.007 0.000 2.357 31 L HA -0.133 4.207 4.340 -0.000 0.000 0.220 31 L C 2.331 179.190 176.870 -0.017 0.000 1.123 31 L CA 2.754 57.592 54.840 -0.003 0.000 0.782 31 L CB -0.276 41.782 42.059 -0.001 0.000 0.910 31 L HN 0.467 nan 8.230 nan 0.000 0.442 32 K N -1.669 118.721 120.400 -0.015 0.000 2.242 32 K HA 0.002 4.322 4.320 -0.000 0.000 0.200 32 K C 1.647 178.214 176.600 -0.055 0.000 1.050 32 K CA 1.090 57.358 56.287 -0.031 0.000 0.981 32 K CB 0.167 32.657 32.500 -0.017 0.000 0.795 32 K HN 0.315 nan 8.250 nan 0.000 0.477 33 V N 0.687 120.585 119.914 -0.027 0.000 2.535 33 V HA 0.045 4.165 4.120 -0.000 0.000 0.246 33 V C 2.153 178.190 176.094 -0.095 0.000 1.045 33 V CA 1.348 63.626 62.300 -0.037 0.000 1.058 33 V CB -0.537 31.350 31.823 0.105 0.000 0.689 33 V HN 0.316 nan 8.190 nan 0.000 0.461 34 A N -0.556 122.245 122.820 -0.032 0.000 2.263 34 A HA 0.149 4.469 4.320 -0.000 0.000 0.205 34 A C 1.919 179.460 177.584 -0.072 0.000 1.226 34 A CA 1.154 53.175 52.037 -0.027 0.000 0.810 34 A CB -0.634 18.368 19.000 0.002 0.000 0.784 34 A HN 0.591 nan 8.150 nan 0.000 0.486 35 I N -2.282 118.211 120.570 -0.128 0.000 3.673 35 I HA 0.042 4.212 4.170 -0.000 0.000 0.281 35 I C 2.652 178.632 176.117 -0.228 0.000 1.182 35 I CA 0.732 61.952 61.300 -0.135 0.000 1.391 35 I CB -0.345 37.593 38.000 -0.104 0.000 1.383 35 I HN 0.224 nan 8.210 nan 0.000 0.456 36 A N 1.225 123.829 122.820 -0.359 0.000 1.948 36 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 36 A C 1.954 179.064 177.584 -0.791 0.000 1.177 36 A CA 2.498 54.194 52.037 -0.570 0.000 0.636 36 A CB -1.254 17.294 19.000 -0.754 0.000 0.815 36 A HN 0.553 nan 8.150 nan 0.000 0.449 37 N N -0.458 117.739 118.700 -0.837 0.000 2.069 37 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 37 N C 1.612 177.059 175.510 -0.105 0.000 1.031 37 N CA 1.582 54.408 53.050 -0.373 0.000 0.852 37 N CB -0.133 38.359 38.487 0.007 0.000 1.018 37 N HN 0.242 nan 8.380 nan 0.000 0.423 38 V N 1.559 121.413 119.914 -0.100 0.000 2.407 38 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 38 V C 2.163 178.252 176.094 -0.009 0.000 1.055 38 V CA 1.343 63.624 62.300 -0.033 0.000 1.049 38 V CB -0.502 31.303 31.823 -0.031 0.000 0.662 38 V HN 0.357 nan 8.190 nan 0.000 0.455 39 L N 0.071 121.267 121.223 -0.046 0.000 2.201 39 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 39 L C 2.584 179.499 176.870 0.074 0.000 1.105 39 L CA 1.248 56.110 54.840 0.037 0.000 0.775 39 L CB -0.641 41.396 42.059 -0.037 0.000 0.913 39 L HN 0.275 nan 8.230 nan 0.000 0.440 40 K N 0.497 120.909 120.400 0.019 0.000 2.217 40 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 40 K C 1.693 178.333 176.600 0.067 0.000 1.051 40 K CA 1.128 57.469 56.287 0.090 0.000 0.952 40 K CB 0.156 32.784 32.500 0.213 0.000 0.736 40 K HN 0.298 nan 8.250 nan 0.000 0.453 41 E N 0.956 121.186 120.200 0.050 0.000 2.031 41 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 41 E C 1.379 177.979 176.600 -0.000 0.000 0.994 41 E CA 0.822 57.239 56.400 0.029 0.000 0.800 41 E CB -0.098 29.618 29.700 0.026 0.000 0.752 41 E HN 0.319 nan 8.360 nan 0.000 0.447 42 E N 0.577 120.781 120.200 0.006 0.000 2.365 42 E HA 0.033 4.383 4.350 -0.000 0.000 0.188 42 E C -0.003 176.484 176.600 -0.189 0.000 1.102 42 E CA 0.023 56.383 56.400 -0.067 0.000 0.927 42 E CB -0.461 29.235 29.700 -0.006 0.000 1.073 42 E HN 0.329 nan 8.360 nan 0.000 0.467 43 G N 1.301 110.041 108.800 -0.099 0.000 2.386 43 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.295 43 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.295 43 G C 0.228 175.005 174.900 -0.204 0.000 0.979 43 G CA 0.384 45.410 45.100 -0.123 0.000 1.193 43 G HN 0.339 nan 8.290 nan 0.000 0.508 44 F N -0.261 119.665 119.950 -0.041 0.000 2.559 44 F HA 0.354 4.881 4.527 -0.000 0.000 0.286 44 F C 1.759 177.527 175.800 -0.054 0.000 1.108 44 F CA 0.347 58.315 58.000 -0.053 0.000 1.436 44 F CB 0.308 39.274 39.000 -0.057 0.000 1.130 44 F HN 0.424 nan 8.300 nan 0.000 0.584 45 I N -2.469 118.191 120.570 0.150 0.000 2.603 45 I HA 0.440 4.610 4.170 -0.000 0.000 0.300 45 I C 0.913 177.086 176.117 0.092 0.000 1.017 45 I CA -0.804 60.555 61.300 0.097 0.000 1.098 45 I CB 1.812 39.864 38.000 0.088 0.000 1.279 45 I HN -0.242 nan 8.210 nan 0.000 0.437 46 E N 2.201 122.454 120.200 0.088 0.000 2.110 46 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 46 E C -0.115 176.549 176.600 0.106 0.000 0.988 46 E CA 1.986 58.435 56.400 0.082 0.000 0.804 46 E CB 0.245 29.996 29.700 0.084 0.000 0.745 46 E HN 0.973 nan 8.360 nan 0.000 0.458 47 D N -2.997 117.498 120.400 0.158 0.000 3.250 47 D HA 0.136 4.776 4.640 -0.000 0.000 0.360 47 D C -1.068 175.459 176.300 0.380 0.000 1.486 47 D CA -0.388 53.746 54.000 0.223 0.000 0.835 47 D CB -0.115 40.729 40.800 0.073 0.000 1.444 47 D HN 0.008 nan 8.370 nan 0.000 0.513 48 F N -2.165 117.797 119.950 0.020 0.000 2.704 48 F HA 0.739 5.266 4.527 -0.000 0.000 0.312 48 F C -1.800 174.010 175.800 0.016 0.000 1.108 48 F CA -0.906 57.106 58.000 0.019 0.000 1.005 48 F CB 1.363 40.373 39.000 0.018 0.000 1.277 48 F HN 0.427 nan 8.300 nan 0.000 0.445 49 K N 2.706 123.113 120.400 0.012 0.000 2.613 49 K HA 0.569 4.889 4.320 -0.000 0.000 0.248 49 K C -2.001 174.613 176.600 0.022 0.000 0.959 49 K CA -0.775 55.468 56.287 -0.073 0.000 0.855 49 K CB 1.821 34.289 32.500 -0.054 0.000 1.143 49 K HN 0.926 nan 8.250 nan 0.000 0.437 50 V N 5.202 125.129 119.914 0.021 0.000 2.352 50 V HA 0.325 4.445 4.120 -0.000 0.000 0.253 50 V C -0.808 175.300 176.094 0.023 0.000 1.083 50 V CA 0.133 62.467 62.300 0.056 0.000 0.993 50 V CB 0.031 31.903 31.823 0.082 0.000 1.111 50 V HN 0.759 nan 8.190 nan 0.000 0.490 51 E N 5.017 125.232 120.200 0.024 0.000 2.151 51 E HA 0.756 5.106 4.350 -0.000 0.000 0.275 51 E C 0.160 176.770 176.600 0.017 0.000 0.936 51 E CA -0.118 56.290 56.400 0.014 0.000 0.777 51 E CB 2.003 31.709 29.700 0.011 0.000 1.108 51 E HN 0.956 nan 8.360 nan 0.000 0.401 52 G N 1.785 110.593 108.800 0.013 0.000 2.322 52 G HA2 0.098 4.058 3.960 -0.000 0.000 0.295 52 G HA3 0.098 4.058 3.960 -0.000 0.000 0.295 52 G C -0.650 174.256 174.900 0.010 0.000 1.369 52 G CA -0.369 44.738 45.100 0.013 0.000 0.821 52 G HN 0.490 nan 8.290 nan 0.000 0.536 53 D N -2.152 118.253 120.400 0.010 0.000 2.846 53 D HA 0.091 4.731 4.640 -0.000 0.000 0.200 53 D C 2.071 178.376 176.300 0.008 0.000 1.421 53 D CA 1.294 55.299 54.000 0.008 0.000 1.400 53 D CB 0.537 41.340 40.800 0.006 0.000 1.461 53 D HN 0.452 nan 8.370 nan 0.000 0.352 54 T N -0.543 114.016 114.554 0.008 0.000 2.814 54 T HA 0.076 4.426 4.350 -0.000 0.000 0.254 54 T C 0.179 174.884 174.700 0.009 0.000 1.037 54 T CA 0.962 63.067 62.100 0.008 0.000 1.143 54 T CB 0.125 68.997 68.868 0.007 0.000 0.866 54 T HN -0.173 nan 8.240 nan 0.000 0.431 55 K N 2.652 123.058 120.400 0.010 0.000 2.682 55 K HA 0.380 4.700 4.320 -0.000 0.000 0.189 55 K C -2.781 173.827 176.600 0.014 0.000 1.062 55 K CA -2.057 54.237 56.287 0.011 0.000 0.997 55 K CB 1.517 34.024 32.500 0.010 0.000 1.405 55 K HN 0.282 nan 8.250 nan 0.000 0.588 56 P HA -0.141 nan 4.420 nan 0.000 0.253 56 P C -0.015 177.299 177.300 0.024 0.000 1.159 56 P CA 0.349 63.461 63.100 0.020 0.000 0.779 56 P CB 0.730 32.443 31.700 0.021 0.000 0.745 57 E N 3.270 123.485 120.200 0.025 0.000 3.570 57 E HA 0.499 4.849 4.350 -0.000 0.000 0.298 57 E C -0.312 176.314 176.600 0.042 0.000 1.489 57 E CA -0.322 56.096 56.400 0.030 0.000 1.457 57 E CB 0.233 29.949 29.700 0.027 0.000 1.247 57 E HN 0.408 nan 8.360 nan 0.000 0.778 58 L N 0.644 121.898 121.223 0.051 0.000 2.849 58 L HA 0.250 4.590 4.340 -0.000 0.000 0.256 58 L C -1.414 175.506 176.870 0.083 0.000 0.951 58 L CA -0.185 54.701 54.840 0.078 0.000 1.003 58 L CB 1.103 43.206 42.059 0.073 0.000 1.408 58 L HN 0.505 nan 8.230 nan 0.000 0.463 59 E N 3.950 124.210 120.200 0.101 0.000 2.222 59 E HA 0.699 5.049 4.350 -0.000 0.000 0.272 59 E C -1.764 174.921 176.600 0.142 0.000 0.982 59 E CA -0.672 55.785 56.400 0.095 0.000 0.842 59 E CB 1.759 31.501 29.700 0.069 0.000 1.144 59 E HN 0.517 nan 8.360 nan 0.000 0.397 60 L N 1.721 123.013 121.223 0.115 0.000 2.445 60 L HA 0.328 4.668 4.340 -0.000 0.000 0.262 60 L C -0.615 176.321 176.870 0.109 0.000 0.974 60 L CA -0.516 54.402 54.840 0.131 0.000 0.822 60 L CB 2.391 44.504 42.059 0.089 0.000 1.339 60 L HN 0.410 nan 8.230 nan 0.000 0.409 61 T N 3.464 118.090 114.554 0.119 0.000 3.154 61 T HA 0.433 4.783 4.350 -0.000 0.000 0.381 61 T C 0.153 174.924 174.700 0.117 0.000 1.368 61 T CA -0.546 61.625 62.100 0.117 0.000 1.155 61 T CB 0.135 69.067 68.868 0.107 0.000 1.120 61 T HN 0.146 nan 8.240 nan 0.000 0.570 62 L N 2.378 123.668 121.223 0.112 0.000 2.498 62 L HA 0.166 4.506 4.340 -0.000 0.000 0.293 62 L C 0.882 177.741 176.870 -0.019 0.000 1.271 62 L CA 0.895 55.741 54.840 0.010 0.000 0.831 62 L CB -0.177 41.843 42.059 -0.066 0.000 1.091 62 L HN 0.507 nan 8.230 nan 0.000 0.535 63 K N 1.672 121.956 120.400 -0.194 0.000 2.307 63 K HA 0.452 4.772 4.320 -0.000 0.000 0.263 63 K C -1.506 174.920 176.600 -0.291 0.000 0.973 63 K CA -0.420 55.806 56.287 -0.102 0.000 0.846 63 K CB 1.425 33.917 32.500 -0.015 0.000 1.100 63 K HN 0.243 nan 8.250 nan 0.000 0.438 64 Y N 1.931 122.300 120.300 0.115 0.000 2.409 64 Y HA 0.316 4.866 4.550 -0.000 0.000 0.343 64 Y C 0.101 176.126 175.900 0.208 0.000 0.973 64 Y CA -0.872 57.307 58.100 0.131 0.000 1.064 64 Y CB 1.097 39.609 38.460 0.086 0.000 1.207 64 Y HN 0.578 nan 8.280 nan 0.000 0.452 65 F N 0.671 120.711 119.950 0.151 0.000 2.083 65 F HA 0.257 4.784 4.527 -0.000 0.000 0.225 65 F C 0.756 176.601 175.800 0.076 0.000 1.146 65 F CA 0.238 58.291 58.000 0.088 0.000 1.267 65 F CB 0.182 39.209 39.000 0.046 0.000 1.684 65 F HN 0.285 nan 8.300 nan 0.000 0.436 66 Q N 1.829 121.345 119.800 -0.474 0.000 3.047 66 Q HA 0.220 4.560 4.340 -0.000 0.000 0.273 66 Q C 1.068 176.960 176.000 -0.180 0.000 1.243 66 Q CA 0.696 56.180 55.803 -0.531 0.000 0.929 66 Q CB -0.790 27.725 28.738 -0.372 0.000 1.721 66 Q HN 0.925 nan 8.270 nan 0.000 0.471 67 G N 1.084 109.817 108.800 -0.111 0.000 2.196 67 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.268 67 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.268 67 G C 0.335 175.268 174.900 0.056 0.000 0.975 67 G CA 1.122 46.206 45.100 -0.026 0.000 0.648 67 G HN 0.387 nan 8.290 nan 0.000 0.538 68 K N 0.328 120.790 120.400 0.103 0.000 2.375 68 K HA 0.829 5.149 4.320 -0.000 0.000 0.249 68 K C 0.505 177.251 176.600 0.243 0.000 0.942 68 K CA 0.091 56.480 56.287 0.168 0.000 0.806 68 K CB 1.351 33.911 32.500 0.099 0.000 1.227 68 K HN 0.874 nan 8.250 nan 0.000 0.430 69 A N 1.840 124.806 122.820 0.243 0.000 2.455 69 A HA 0.094 4.414 4.320 -0.000 0.000 0.244 69 A C 0.902 178.483 177.584 -0.005 0.000 1.099 69 A CA 0.317 52.315 52.037 -0.065 0.000 0.786 69 A CB 0.193 19.052 19.000 -0.234 0.000 1.051 69 A HN 0.707 nan 8.150 nan 0.000 0.508 70 V N 0.488 120.365 119.914 -0.061 0.000 3.052 70 V HA 0.022 4.142 4.120 -0.000 0.000 0.254 70 V C 0.614 176.816 176.094 0.179 0.000 1.100 70 V CA 1.268 63.613 62.300 0.075 0.000 1.112 70 V CB 0.018 31.882 31.823 0.068 0.000 0.738 70 V HN 0.519 nan 8.190 nan 0.000 0.469 71 V N 2.265 122.231 119.914 0.087 0.000 2.222 71 V HA 0.243 4.363 4.120 -0.000 0.000 0.253 71 V C 1.431 177.537 176.094 0.020 0.000 1.210 71 V CA -0.262 62.067 62.300 0.049 0.000 1.079 71 V CB 0.094 31.851 31.823 -0.111 0.000 1.265 71 V HN 0.472 nan 8.190 nan 0.000 0.494 72 E N 1.925 122.172 120.200 0.078 0.000 2.037 72 E HA -0.158 4.192 4.350 -0.000 0.000 0.214 72 E C 0.667 177.275 176.600 0.012 0.000 1.041 72 E CA 1.529 57.960 56.400 0.052 0.000 0.872 72 E CB 0.143 29.888 29.700 0.074 0.000 0.785 72 E HN 0.666 nan 8.360 nan 0.000 0.476 73 S N -0.621 115.077 115.700 -0.003 0.000 2.638 73 S HA 0.697 5.167 4.470 -0.000 0.000 0.302 73 S C -0.134 174.416 174.600 -0.083 0.000 1.096 73 S CA -0.734 57.451 58.200 -0.025 0.000 0.953 73 S CB 2.551 65.755 63.200 0.006 0.000 1.107 73 S HN 0.337 nan 8.310 nan 0.000 0.503 74 I N 1.251 121.776 120.570 -0.076 0.000 2.715 74 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 74 I C -1.787 174.293 176.117 -0.062 0.000 1.371 74 I CA -0.251 60.987 61.300 -0.103 0.000 1.056 74 I CB 1.512 39.408 38.000 -0.174 0.000 1.339 74 I HN 0.492 nan 8.210 nan 0.000 0.425 75 Q N 4.994 124.773 119.800 -0.034 0.000 3.274 75 Q HA 0.658 4.997 4.340 -0.000 0.000 0.303 75 Q C -1.204 174.754 176.000 -0.070 0.000 1.005 75 Q CA -0.766 55.002 55.803 -0.059 0.000 0.831 75 Q CB 1.968 30.652 28.738 -0.090 0.000 1.538 75 Q HN 0.573 nan 8.270 nan 0.000 0.481 76 R N 0.056 120.487 120.500 -0.114 0.000 2.626 76 R HA 0.516 4.856 4.340 -0.000 0.000 0.274 76 R C -0.572 175.627 176.300 -0.169 0.000 1.031 76 R CA -0.091 55.944 56.100 -0.109 0.000 0.898 76 R CB 1.366 31.615 30.300 -0.085 0.000 1.222 76 R HN 0.478 nan 8.270 nan 0.000 0.455 77 V N 0.689 120.509 119.914 -0.156 0.000 3.669 77 V HA 0.227 4.347 4.120 -0.000 0.000 0.203 77 V C 0.750 176.758 176.094 -0.144 0.000 1.149 77 V CA 0.191 62.376 62.300 -0.193 0.000 1.346 77 V CB -0.463 31.241 31.823 -0.200 0.000 1.510 77 V HN 0.746 nan 8.190 nan 0.000 0.506 78 S N 3.339 118.955 115.700 -0.141 0.000 3.232 78 S HA 0.071 4.540 4.470 -0.000 0.000 0.298 78 S C 0.507 175.027 174.600 -0.133 0.000 1.159 78 S CA -0.305 57.791 58.200 -0.174 0.000 1.240 78 S CB -1.019 62.022 63.200 -0.265 0.000 1.584 78 S HN 0.501 nan 8.310 nan 0.000 0.558 79 R N 3.281 123.719 120.500 -0.103 0.000 2.549 79 R HA 0.490 4.830 4.340 -0.000 0.000 0.267 79 R C -2.290 173.977 176.300 -0.054 0.000 1.045 79 R CA -1.887 54.169 56.100 -0.073 0.000 1.115 79 R CB -0.386 29.874 30.300 -0.065 0.000 1.121 79 R HN 0.140 nan 8.270 nan 0.000 0.543 80 P HA -0.110 nan 4.420 nan 0.000 0.216 80 P C 0.991 178.285 177.300 -0.010 0.000 1.150 80 P CA 1.801 64.891 63.100 -0.017 0.000 0.837 80 P CB -0.052 31.640 31.700 -0.014 0.000 0.786 81 G N -1.808 106.981 108.800 -0.017 0.000 2.920 81 G HA2 0.107 4.067 3.960 -0.000 0.000 0.208 81 G HA3 0.107 4.067 3.960 -0.000 0.000 0.208 81 G C 0.333 175.226 174.900 -0.012 0.000 1.159 81 G CA 0.098 45.191 45.100 -0.012 0.000 0.784 81 G HN 0.280 nan 8.290 nan 0.000 0.535 82 L N 0.940 122.150 121.223 -0.021 0.000 2.491 82 L HA 0.314 4.654 4.340 -0.000 0.000 0.260 82 L C -0.796 176.047 176.870 -0.046 0.000 1.200 82 L CA -0.809 54.016 54.840 -0.024 0.000 0.882 82 L CB 0.895 42.932 42.059 -0.035 0.000 1.058 82 L HN -0.065 nan 8.230 nan 0.000 0.487 83 R N 3.199 123.683 120.500 -0.026 0.000 2.438 83 R HA 0.504 4.844 4.340 -0.000 0.000 0.287 83 R C -0.452 175.760 176.300 -0.145 0.000 1.077 83 R CA -0.317 55.722 56.100 -0.102 0.000 1.034 83 R CB 1.351 31.664 30.300 0.022 0.000 0.993 83 R HN 0.354 nan 8.270 nan 0.000 0.459 84 I N 4.085 124.461 120.570 -0.324 0.000 2.433 84 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 84 I C -0.525 175.319 176.117 -0.456 0.000 1.001 84 I CA -0.879 60.280 61.300 -0.236 0.000 1.119 84 I CB 1.084 39.002 38.000 -0.137 0.000 1.289 84 I HN 0.441 nan 8.210 nan 0.000 0.438 85 Y N 4.358 124.663 120.300 0.009 0.000 2.425 85 Y HA 0.544 5.094 4.550 -0.000 0.000 0.344 85 Y C -0.080 175.829 175.900 0.015 0.000 0.969 85 Y CA -0.804 57.303 58.100 0.012 0.000 1.052 85 Y CB 2.338 40.803 38.460 0.007 0.000 1.215 85 Y HN 0.350 nan 8.280 nan 0.000 0.451 86 K N 3.296 123.786 120.400 0.151 0.000 2.535 86 K HA 0.475 4.795 4.320 -0.000 0.000 0.250 86 K C -0.750 175.897 176.600 0.079 0.000 0.948 86 K CA -1.043 55.300 56.287 0.094 0.000 0.796 86 K CB 2.632 35.170 32.500 0.064 0.000 1.216 86 K HN 0.666 nan 8.250 nan 0.000 0.432 87 R N 1.125 121.662 120.500 0.061 0.000 2.944 87 R HA -0.090 4.250 4.340 -0.000 0.000 0.279 87 R C 1.357 177.678 176.300 0.035 0.000 1.048 87 R CA 0.191 56.318 56.100 0.044 0.000 1.196 87 R CB 0.045 30.363 30.300 0.031 0.000 1.134 87 R HN 0.645 nan 8.270 nan 0.000 0.525 88 K N 0.060 120.476 120.400 0.026 0.000 2.286 88 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 88 K C 0.313 176.922 176.600 0.015 0.000 1.045 88 K CA 2.271 58.569 56.287 0.019 0.000 0.935 88 K CB -0.032 32.477 32.500 0.014 0.000 0.737 88 K HN 0.493 nan 8.250 nan 0.000 0.460 89 D N 1.113 121.523 120.400 0.016 0.000 2.240 89 D HA -0.055 4.585 4.640 -0.000 0.000 0.206 89 D C 0.941 177.249 176.300 0.014 0.000 0.963 89 D CA 0.777 54.784 54.000 0.012 0.000 0.863 89 D CB 0.040 40.847 40.800 0.012 0.000 0.973 89 D HN 0.398 nan 8.370 nan 0.000 0.501 90 E N 0.481 120.693 120.200 0.021 0.000 2.512 90 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 90 E C 0.012 176.626 176.600 0.024 0.000 1.083 90 E CA -0.105 56.310 56.400 0.025 0.000 0.873 90 E CB 0.004 29.724 29.700 0.035 0.000 0.897 90 E HN 0.325 nan 8.360 nan 0.000 0.514 91 L N 4.090 125.322 121.223 0.014 0.000 2.562 91 L HA 0.074 4.414 4.340 -0.000 0.000 0.271 91 L C -1.887 174.974 176.870 -0.015 0.000 1.167 91 L CA -1.386 53.456 54.840 0.003 0.000 0.917 91 L CB -0.418 41.639 42.059 -0.003 0.000 1.187 91 L HN -0.158 nan 8.230 nan 0.000 0.482 92 P HA 0.076 nan 4.420 nan 0.000 0.276 92 P C -1.131 176.075 177.300 -0.157 0.000 1.243 92 P CA -0.403 62.652 63.100 -0.074 0.000 0.768 92 P CB 0.648 32.314 31.700 -0.058 0.000 0.856 93 K N 3.466 123.790 120.400 -0.127 0.000 2.334 93 K HA 0.304 4.624 4.320 -0.000 0.000 0.265 93 K C -0.310 176.200 176.600 -0.150 0.000 1.039 93 K CA -1.006 55.205 56.287 -0.126 0.000 0.920 93 K CB 0.413 32.872 32.500 -0.069 0.000 1.160 93 K HN 0.113 nan 8.250 nan 0.000 0.451 94 V N 4.920 124.706 119.914 -0.213 0.000 2.655 94 V HA -0.041 4.079 4.120 -0.000 0.000 0.300 94 V C 1.519 177.568 176.094 -0.076 0.000 1.044 94 V CA 0.122 62.305 62.300 -0.194 0.000 1.095 94 V CB -0.212 31.473 31.823 -0.229 0.000 0.952 94 V HN 0.976 nan 8.190 nan 0.000 0.485 95 M N 2.142 121.719 119.600 -0.038 0.000 2.811 95 M HA -0.278 4.202 4.480 -0.000 0.000 0.183 95 M C 0.638 176.931 176.300 -0.013 0.000 0.618 95 M CA 0.840 56.136 55.300 -0.008 0.000 0.633 95 M CB -1.386 31.218 32.600 0.007 0.000 2.305 95 M HN 1.415 nan 8.290 nan 0.000 0.472 96 A N -0.350 122.456 122.820 -0.024 0.000 2.136 96 A HA 0.216 4.536 4.320 -0.000 0.000 0.274 96 A C 1.231 178.803 177.584 -0.020 0.000 1.388 96 A CA 1.462 53.486 52.037 -0.021 0.000 0.741 96 A CB -1.931 17.063 19.000 -0.011 0.000 1.173 96 A HN 2.359 nan 8.150 nan 0.000 0.329 97 G N -1.154 107.630 108.800 -0.027 0.000 2.698 97 G HA2 0.183 4.143 3.960 -0.000 0.000 0.225 97 G HA3 0.183 4.143 3.960 -0.000 0.000 0.225 97 G C 0.320 175.208 174.900 -0.020 0.000 1.345 97 G CA 0.236 45.321 45.100 -0.024 0.000 0.871 97 G HN 2.197 nan 8.290 nan 0.000 0.540 98 L N -1.669 119.542 121.223 -0.021 0.000 3.783 98 L HA -0.223 4.117 4.340 -0.000 0.000 0.053 98 L C 2.155 179.027 176.870 0.004 0.000 4.185 98 L CA 3.128 57.957 54.840 -0.018 0.000 0.841 98 L CB -1.722 40.334 42.059 -0.006 0.000 3.418 98 L HN 2.479 nan 8.230 nan 0.000 0.835 99 G N 0.741 109.559 108.800 0.030 0.000 2.343 99 G HA2 0.477 4.437 3.960 -0.000 0.000 0.254 99 G HA3 0.477 4.437 3.960 -0.000 0.000 0.254 99 G C -0.258 174.657 174.900 0.025 0.000 1.277 99 G CA 0.333 45.479 45.100 0.076 0.000 0.909 99 G HN 0.681 nan 8.290 nan 0.000 0.502 100 I N 0.446 121.063 120.570 0.078 0.000 3.062 100 I HA 0.900 5.070 4.170 -0.000 0.000 0.316 100 I C 0.144 176.227 176.117 -0.057 0.000 1.041 100 I CA -1.486 59.819 61.300 0.009 0.000 1.069 100 I CB 2.317 40.352 38.000 0.058 0.000 1.300 100 I HN 0.612 nan 8.210 nan 0.000 0.518 101 A N 2.924 125.686 122.820 -0.097 0.000 2.497 101 A HA 0.610 4.930 4.320 -0.000 0.000 0.280 101 A C -0.659 176.894 177.584 -0.051 0.000 1.065 101 A CA -0.361 51.606 52.037 -0.116 0.000 0.781 101 A CB 0.594 19.381 19.000 -0.354 0.000 1.289 101 A HN 1.504 nan 8.150 nan 0.000 0.415 102 V N 2.134 122.039 119.914 -0.015 0.000 2.686 102 V HA 0.784 4.904 4.120 -0.000 0.000 0.295 102 V C 0.467 176.562 176.094 0.001 0.000 1.055 102 V CA 0.163 62.457 62.300 -0.009 0.000 1.050 102 V CB 0.684 32.499 31.823 -0.013 0.000 0.984 102 V HN 1.602 nan 8.190 nan 0.000 0.482 103 V N 1.672 121.586 119.914 -0.000 0.000 3.182 103 V HA 0.847 4.967 4.120 -0.000 0.000 0.311 103 V C 0.033 176.130 176.094 0.004 0.000 1.221 103 V CA -0.285 62.017 62.300 0.004 0.000 1.060 103 V CB 1.527 33.356 31.823 0.011 0.000 1.164 103 V HN 1.161 nan 8.190 nan 0.000 0.466 104 S N 0.360 116.066 115.700 0.011 0.000 2.501 104 S HA 0.857 5.327 4.470 -0.000 0.000 0.301 104 S C -0.325 174.299 174.600 0.039 0.000 1.096 104 S CA 0.266 58.479 58.200 0.022 0.000 1.063 104 S CB 1.134 64.350 63.200 0.025 0.000 1.042 104 S HN 1.638 nan 8.310 nan 0.000 0.494 105 T N 0.291 114.866 114.554 0.035 0.000 2.883 105 T HA 0.438 4.788 4.350 -0.000 0.000 0.296 105 T C 1.347 176.066 174.700 0.032 0.000 1.117 105 T CA -0.107 62.015 62.100 0.038 0.000 1.006 105 T CB 0.929 69.814 68.868 0.028 0.000 1.191 105 T HN 0.628 nan 8.240 nan 0.000 0.508 106 S N 1.382 117.100 115.700 0.030 0.000 2.378 106 S HA -0.310 4.160 4.470 -0.000 0.000 0.229 106 S C 1.811 176.422 174.600 0.019 0.000 1.052 106 S CA 1.668 59.882 58.200 0.023 0.000 1.084 106 S CB -0.922 62.289 63.200 0.017 0.000 0.950 106 S HN 0.878 nan 8.310 nan 0.000 0.440 107 K N 2.012 122.422 120.400 0.017 0.000 1.981 107 K HA -0.004 4.316 4.320 -0.000 0.000 0.228 107 K C 1.029 177.638 176.600 0.016 0.000 1.050 107 K CA 1.733 58.029 56.287 0.015 0.000 1.001 107 K CB -0.742 31.766 32.500 0.013 0.000 0.738 107 K HN 0.605 nan 8.250 nan 0.000 0.447 108 G N -2.265 106.544 108.800 0.016 0.000 2.489 108 G HA2 0.360 4.320 3.960 -0.000 0.000 0.305 108 G HA3 0.360 4.320 3.960 -0.000 0.000 0.305 108 G C -1.857 173.052 174.900 0.014 0.000 1.311 108 G CA -0.677 44.432 45.100 0.016 0.000 0.813 108 G HN 0.053 nan 8.290 nan 0.000 0.480 109 V N 1.513 121.433 119.914 0.010 0.000 2.288 109 V HA 0.585 4.705 4.120 -0.000 0.000 0.266 109 V C 0.121 176.215 176.094 -0.001 0.000 1.048 109 V CA 0.021 62.323 62.300 0.005 0.000 0.842 109 V CB -0.185 31.638 31.823 -0.000 0.000 1.064 109 V HN 0.867 nan 8.190 nan 0.000 0.472 110 M N 2.299 121.900 119.600 0.001 0.000 3.572 110 M HA 0.658 5.138 4.480 -0.000 0.000 0.339 110 M C -0.032 176.267 176.300 -0.002 0.000 1.556 110 M CA -0.665 54.634 55.300 -0.001 0.000 0.778 110 M CB 0.309 32.911 32.600 0.003 0.000 2.186 110 M HN 0.032 nan 8.290 nan 0.000 0.437 111 T N 1.120 115.674 114.554 -0.000 0.000 2.918 111 T HA 0.116 4.466 4.350 -0.000 0.000 0.302 111 T C 0.582 175.276 174.700 -0.009 0.000 1.045 111 T CA -0.010 62.088 62.100 -0.003 0.000 1.114 111 T CB 0.434 69.303 68.868 0.002 0.000 0.965 111 T HN 0.684 nan 8.240 nan 0.000 0.540 112 D N 1.327 121.715 120.400 -0.020 0.000 2.123 112 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 112 D C 2.130 178.419 176.300 -0.019 0.000 0.992 112 D CA 0.968 54.953 54.000 -0.025 0.000 0.833 112 D CB -0.007 40.765 40.800 -0.048 0.000 0.954 112 D HN 0.365 nan 8.370 nan 0.000 0.455 113 R N 0.770 121.258 120.500 -0.021 0.000 2.096 113 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 113 R C 2.044 178.338 176.300 -0.011 0.000 1.139 113 R CA 1.717 57.806 56.100 -0.017 0.000 0.952 113 R CB -0.886 29.404 30.300 -0.018 0.000 0.854 113 R HN 0.196 nan 8.270 nan 0.000 0.436 114 A N 0.246 123.061 122.820 -0.007 0.000 1.969 114 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 114 A C 2.341 179.925 177.584 -0.001 0.000 1.169 114 A CA 1.568 53.603 52.037 -0.003 0.000 0.635 114 A CB -0.502 18.498 19.000 -0.001 0.000 0.810 114 A HN 0.513 nan 8.150 nan 0.000 0.445 115 A N -0.039 122.780 122.820 -0.002 0.000 1.826 115 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 115 A C 2.143 179.727 177.584 0.001 0.000 1.212 115 A CA 1.332 53.370 52.037 0.002 0.000 0.605 115 A CB -0.632 18.369 19.000 0.003 0.000 0.861 115 A HN 0.458 nan 8.150 nan 0.000 0.447 116 R N -0.581 119.917 120.500 -0.003 0.000 2.178 116 R HA -0.291 4.049 4.340 -0.000 0.000 0.257 116 R C 2.532 178.831 176.300 -0.002 0.000 1.163 116 R CA 1.998 58.096 56.100 -0.003 0.000 0.981 116 R CB -0.458 29.837 30.300 -0.008 0.000 0.878 116 R HN 0.821 nan 8.270 nan 0.000 0.454 117 Q N 0.011 119.809 119.800 -0.003 0.000 2.096 117 Q HA -0.185 4.155 4.340 -0.000 0.000 0.208 117 Q C 1.070 177.070 176.000 -0.000 0.000 0.993 117 Q CA 2.074 57.875 55.803 -0.003 0.000 0.862 117 Q CB -0.053 28.683 28.738 -0.003 0.000 0.915 117 Q HN 0.410 nan 8.270 nan 0.000 0.416 118 A N -0.492 122.329 122.820 0.001 0.000 2.545 118 A HA 0.435 4.755 4.320 -0.000 0.000 0.277 118 A C 0.698 178.285 177.584 0.004 0.000 1.301 118 A CA 0.369 52.408 52.037 0.003 0.000 0.935 118 A CB -0.063 18.940 19.000 0.004 0.000 1.093 118 A HN 0.527 nan 8.150 nan 0.000 0.519 119 G N 0.452 109.254 108.800 0.004 0.000 2.352 119 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.283 119 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.283 119 G C -0.270 174.635 174.900 0.009 0.000 0.946 119 G CA 0.653 45.756 45.100 0.006 0.000 1.317 119 G HN 0.650 nan 8.290 nan 0.000 0.478 120 L N 0.361 121.590 121.223 0.010 0.000 2.329 120 L HA 0.807 5.147 4.340 -0.000 0.000 0.279 120 L C 0.934 177.817 176.870 0.021 0.000 1.014 120 L CA -0.651 54.198 54.840 0.015 0.000 0.814 120 L CB 2.044 44.112 42.059 0.014 0.000 1.257 120 L HN 0.336 nan 8.230 nan 0.000 0.424 121 G N 0.402 109.218 108.800 0.027 0.000 2.410 121 G HA2 0.778 4.738 3.960 -0.000 0.000 0.330 121 G HA3 0.778 4.738 3.960 -0.000 0.000 0.330 121 G C -0.383 174.551 174.900 0.057 0.000 1.142 121 G CA -0.104 45.020 45.100 0.040 0.000 0.902 121 G HN 0.884 nan 8.290 nan 0.000 0.491 122 G N -0.544 108.304 108.800 0.080 0.000 2.500 122 G HA2 0.482 4.442 3.960 -0.000 0.000 0.299 122 G HA3 0.482 4.442 3.960 -0.000 0.000 0.299 122 G C -1.504 173.479 174.900 0.138 0.000 1.242 122 G CA -0.548 44.621 45.100 0.114 0.000 0.859 122 G HN 0.701 nan 8.290 nan 0.000 0.481 123 E N 0.645 120.898 120.200 0.087 0.000 2.145 123 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 123 E C 0.338 176.880 176.600 -0.096 0.000 0.906 123 E CA -0.791 55.554 56.400 -0.092 0.000 0.761 123 E CB 0.780 30.353 29.700 -0.212 0.000 1.116 123 E HN 0.331 nan 8.360 nan 0.000 0.408 124 I N 4.558 125.068 120.570 -0.100 0.000 3.332 124 I HA -0.115 4.055 4.170 -0.000 0.000 0.280 124 I C 1.310 177.397 176.117 -0.049 0.000 1.285 124 I CA 0.744 62.028 61.300 -0.026 0.000 1.347 124 I CB -0.141 37.872 38.000 0.022 0.000 1.353 124 I HN 0.808 nan 8.210 nan 0.000 0.611 125 I N 0.431 121.004 120.570 0.004 0.000 3.888 125 I HA 0.070 4.240 4.170 -0.000 0.000 0.268 125 I C -0.198 175.920 176.117 0.001 0.000 1.118 125 I CA 0.371 61.660 61.300 -0.018 0.000 1.352 125 I CB 1.075 39.064 38.000 -0.017 0.000 1.742 125 I HN 0.748 nan 8.210 nan 0.000 0.415 126 C N -1.074 118.270 119.300 0.073 0.000 3.239 126 C HA 0.574 5.034 4.460 -0.000 0.000 0.329 126 C C -1.287 173.879 174.990 0.294 0.000 1.252 126 C CA -0.816 58.257 59.018 0.091 0.000 1.323 126 C CB 0.970 28.710 27.740 -0.000 0.000 1.663 126 C HN 0.316 nan 8.230 nan 0.000 0.487 127 Y N 1.837 122.091 120.300 -0.077 0.000 2.958 127 Y HA 0.420 4.970 4.550 -0.000 0.000 0.336 127 Y C 0.536 176.377 175.900 -0.098 0.000 1.160 127 Y CA -1.134 56.926 58.100 -0.066 0.000 1.292 127 Y CB 0.632 39.063 38.460 -0.049 0.000 1.306 127 Y HN 0.620 nan 8.280 nan 0.000 0.547 128 V N 2.881 122.775 119.914 -0.034 0.000 2.393 128 V HA 0.264 4.384 4.120 -0.000 0.000 0.257 128 V C 0.868 176.878 176.094 -0.141 0.000 1.040 128 V CA -0.236 61.931 62.300 -0.222 0.000 1.097 128 V CB -1.115 30.483 31.823 -0.374 0.000 1.101 128 V HN 0.657 nan 8.190 nan 0.000 0.479 129 A N 0.000 122.767 122.820 -0.088 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.064 52.037 0.045 0.000 0.836 129 A CB 0.000 19.028 19.000 0.046 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486