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 1jzm_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKMNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.217 58.200 0.029 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 V N 2.243 122.143 119.914 -0.023 0.000 2.548 3 V HA -0.002 4.075 4.120 -0.072 0.000 0.249 3 V C 1.991 178.014 176.094 -0.118 0.000 1.055 3 V CA 2.007 64.239 62.300 -0.113 0.000 1.065 3 V CB -0.840 30.867 31.823 -0.194 0.000 0.681 3 V HN 0.606 nan 8.190 nan 0.000 0.462 4 Y N 0.938 121.200 120.300 -0.063 0.000 2.181 4 Y HA -0.195 4.313 4.550 -0.070 0.000 0.288 4 Y C 2.486 178.351 175.900 -0.058 0.000 1.146 4 Y CA 1.735 59.799 58.100 -0.059 0.000 1.164 4 Y CB -0.358 38.074 38.460 -0.045 0.000 0.982 4 Y HN 0.315 nan 8.280 nan 0.000 0.515 5 D N -0.640 119.827 120.400 0.111 0.000 2.144 5 D HA -0.146 4.451 4.640 -0.072 0.000 0.200 5 D C 2.241 178.542 176.300 0.002 0.000 0.978 5 D CA 1.325 55.352 54.000 0.043 0.000 0.833 5 D CB -0.482 40.333 40.800 0.025 0.000 0.961 5 D HN 0.342 nan 8.370 nan 0.000 0.470 6 A N 1.082 123.887 122.820 -0.025 0.000 1.898 6 A HA 0.008 4.285 4.320 -0.072 0.000 0.216 6 A C 2.308 179.847 177.584 -0.076 0.000 1.181 6 A CA 1.894 53.897 52.037 -0.057 0.000 0.620 6 A CB -0.643 18.306 19.000 -0.084 0.000 0.819 6 A HN 0.218 nan 8.150 nan 0.000 0.442 7 A N -0.107 122.661 122.820 -0.087 0.000 2.024 7 A HA 0.157 4.434 4.320 -0.072 0.000 0.220 7 A C 2.350 179.898 177.584 -0.059 0.000 1.164 7 A CA 1.825 53.800 52.037 -0.103 0.000 0.643 7 A CB -0.813 18.113 19.000 -0.123 0.000 0.806 7 A HN 1.071 nan 8.150 nan 0.000 0.451 8 A N -1.209 121.597 122.820 -0.023 0.000 2.121 8 A HA -0.117 4.160 4.320 -0.072 0.000 0.218 8 A C 1.916 179.480 177.584 -0.034 0.000 1.154 8 A CA 1.313 53.340 52.037 -0.015 0.000 0.679 8 A CB -0.287 18.713 19.000 0.000 0.000 0.795 8 A HN 0.489 nan 8.150 nan 0.000 0.458 9 Q N -0.482 119.290 119.800 -0.047 0.000 2.472 9 Q HA 0.119 4.416 4.340 -0.072 0.000 0.208 9 Q C 0.168 176.128 176.000 -0.068 0.000 0.958 9 Q CA 0.369 56.141 55.803 -0.051 0.000 0.932 9 Q CB -0.173 28.534 28.738 -0.051 0.000 1.007 9 Q HN 0.634 nan 8.270 nan 0.000 0.508 10 L N 2.987 124.162 121.223 -0.081 0.000 2.395 10 L HA 0.090 4.387 4.340 -0.072 0.000 0.268 10 L C 0.747 177.570 176.870 -0.080 0.000 1.223 10 L CA -0.365 54.415 54.840 -0.101 0.000 1.093 10 L CB -0.446 41.536 42.059 -0.128 0.000 1.349 10 L HN 0.032 nan 8.230 nan 0.000 0.427 11 T N -1.914 112.598 114.554 -0.070 0.000 2.766 11 T HA 0.283 4.590 4.350 -0.072 0.000 0.295 11 T C 1.489 176.154 174.700 -0.058 0.000 1.024 11 T CA -0.058 62.009 62.100 -0.055 0.000 1.018 11 T CB 1.623 70.462 68.868 -0.048 0.000 1.002 11 T HN 0.422 nan 8.240 nan 0.000 0.532 12 A N 0.838 123.631 122.820 -0.044 0.000 1.917 12 A HA -0.128 4.149 4.320 -0.072 0.000 0.219 12 A C 2.042 179.601 177.584 -0.042 0.000 1.182 12 A CA 1.935 53.948 52.037 -0.039 0.000 0.633 12 A CB -1.095 17.889 19.000 -0.027 0.000 0.819 12 A HN 0.900 nan 8.150 nan 0.000 0.448 13 D N -0.515 119.858 120.400 -0.045 0.000 2.144 13 D HA -0.071 4.526 4.640 -0.072 0.000 0.200 13 D C 2.061 178.318 176.300 -0.071 0.000 0.978 13 D CA 1.264 55.234 54.000 -0.050 0.000 0.833 13 D CB -0.424 40.345 40.800 -0.051 0.000 0.961 13 D HN 0.221 nan 8.370 nan 0.000 0.470 14 V N 1.216 121.080 119.914 -0.084 0.000 2.295 14 V HA -0.225 3.852 4.120 -0.072 0.000 0.246 14 V C 2.299 178.313 176.094 -0.133 0.000 1.049 14 V CA 1.528 63.760 62.300 -0.114 0.000 1.024 14 V CB -0.312 31.441 31.823 -0.117 0.000 0.648 14 V HN 0.192 nan 8.190 nan 0.000 0.447 15 K N 0.138 120.470 120.400 -0.115 0.000 2.097 15 K HA -0.232 4.045 4.320 -0.072 0.000 0.206 15 K C 2.219 178.773 176.600 -0.076 0.000 1.049 15 K CA 1.445 57.661 56.287 -0.119 0.000 0.933 15 K CB -0.202 32.242 32.500 -0.094 0.000 0.717 15 K HN 0.245 nan 8.250 nan 0.000 0.442 16 K N 1.821 122.196 120.400 -0.042 0.000 2.057 16 K HA -0.150 4.127 4.320 -0.072 0.000 0.207 16 K C 1.401 178.031 176.600 0.050 0.000 1.049 16 K CA 1.802 58.092 56.287 0.006 0.000 0.931 16 K CB -0.183 32.322 32.500 0.009 0.000 0.714 16 K HN 0.006 nan 8.250 nan 0.000 0.440 17 D N 0.188 120.601 120.400 0.020 0.000 2.144 17 D HA -0.090 4.507 4.640 -0.072 0.000 0.200 17 D C 1.943 178.345 176.300 0.170 0.000 0.978 17 D CA 0.900 54.973 54.000 0.121 0.000 0.833 17 D CB -0.048 40.680 40.800 -0.121 0.000 0.961 17 D HN 0.198 nan 8.370 nan 0.000 0.470 18 L N 0.440 121.629 121.223 -0.057 0.000 1.994 18 L HA -0.142 4.155 4.340 -0.072 0.000 0.208 18 L C 2.632 179.509 176.870 0.012 0.000 1.071 18 L CA 1.216 55.918 54.840 -0.230 0.000 0.745 18 L CB -0.224 41.534 42.059 -0.502 0.000 0.892 18 L HN -0.060 nan 8.230 nan 0.000 0.431 19 R N -0.178 120.337 120.500 0.025 0.000 2.081 19 R HA -0.165 4.132 4.340 -0.072 0.000 0.235 19 R C 1.935 178.335 176.300 0.167 0.000 1.131 19 R CA 1.641 57.809 56.100 0.113 0.000 0.960 19 R CB -0.418 29.922 30.300 0.066 0.000 0.856 19 R HN 0.344 nan 8.270 nan 0.000 0.436 20 D N 0.024 120.518 120.400 0.155 0.000 2.117 20 D HA -0.123 4.474 4.640 -0.072 0.000 0.197 20 D C 2.055 178.389 176.300 0.055 0.000 0.987 20 D CA 1.849 55.946 54.000 0.161 0.000 0.829 20 D CB -0.196 40.757 40.800 0.254 0.000 0.961 20 D HN 0.222 nan 8.370 nan 0.000 0.460 21 S N -0.702 114.954 115.700 -0.074 0.000 2.414 21 S HA -0.122 4.305 4.470 -0.072 0.000 0.227 21 S C 2.001 176.494 174.600 -0.180 0.000 1.022 21 S CA 0.149 57.960 58.200 -0.648 0.000 0.958 21 S CB -0.843 61.966 63.200 -0.652 0.000 0.797 21 S HN 0.505 nan 8.310 nan 0.000 0.493 22 W N 2.850 124.155 121.300 0.009 0.000 2.402 22 W HA -0.004 4.611 4.660 -0.075 0.000 0.286 22 W C 2.031 178.549 176.519 -0.001 0.000 1.221 22 W CA 1.308 58.700 57.345 0.079 0.000 1.257 22 W CB -0.154 29.399 29.460 0.155 0.000 1.120 22 W HN 0.376 nan 8.180 nan 0.000 0.551 23 K N 0.351 120.749 120.400 -0.003 0.000 2.152 23 K HA -0.203 4.074 4.320 -0.072 0.000 0.206 23 K C 1.621 178.122 176.600 -0.164 0.000 1.048 23 K CA 1.793 58.035 56.287 -0.076 0.000 0.933 23 K CB -0.129 32.391 32.500 0.033 0.000 0.721 23 K HN 0.066 nan 8.250 nan 0.000 0.447 24 V N 0.743 120.574 119.914 -0.138 0.000 2.403 24 V HA -0.141 3.936 4.120 -0.072 0.000 0.239 24 V C 2.197 178.142 176.094 -0.249 0.000 1.041 24 V CA 0.676 62.917 62.300 -0.100 0.000 1.051 24 V CB -0.191 31.719 31.823 0.145 0.000 0.704 24 V HN 0.227 nan 8.190 nan 0.000 0.472 25 I N 1.691 122.065 120.570 -0.327 0.000 2.151 25 I HA -0.194 3.933 4.170 -0.072 0.000 0.243 25 I C 2.466 178.142 176.117 -0.736 0.000 1.080 25 I CA 2.283 63.324 61.300 -0.431 0.000 1.339 25 I CB -1.797 35.975 38.000 -0.379 0.000 1.039 25 I HN 0.435 nan 8.210 nan 0.000 0.409 26 G N 0.142 108.136 108.800 -1.343 0.000 2.848 26 G HA2 -0.104 3.813 3.960 -0.072 0.000 0.208 26 G HA3 -0.104 3.813 3.960 -0.072 0.000 0.208 26 G C 1.591 176.044 174.900 -0.745 0.000 1.152 26 G CA 0.809 44.934 45.100 -1.626 0.000 0.789 26 G HN 0.548 nan 8.290 nan 0.000 0.531 27 S N -0.888 114.510 115.700 -0.504 0.000 2.489 27 S HA 0.022 4.449 4.470 -0.072 0.000 0.228 27 S C 0.633 175.105 174.600 -0.213 0.000 0.995 27 S CA 0.605 58.635 58.200 -0.283 0.000 0.934 27 S CB 0.335 63.416 63.200 -0.199 0.000 0.771 27 S HN 0.160 nan 8.310 nan 0.000 0.522 28 D N 0.636 120.890 120.400 -0.243 0.000 2.405 28 D HA 0.351 4.948 4.640 -0.072 0.000 0.264 28 D C 0.477 176.663 176.300 -0.191 0.000 1.240 28 D CA -0.396 53.502 54.000 -0.170 0.000 0.893 28 D CB 0.757 41.477 40.800 -0.134 0.000 1.198 28 D HN 0.069 nan 8.370 nan 0.000 0.514 29 K N 1.150 121.438 120.400 -0.188 0.000 2.097 29 K HA -0.119 4.158 4.320 -0.072 0.000 0.205 29 K C 1.743 178.283 176.600 -0.101 0.000 1.050 29 K CA 0.782 56.961 56.287 -0.180 0.000 0.938 29 K CB 0.442 32.809 32.500 -0.221 0.000 0.718 29 K HN 0.189 nan 8.250 nan 0.000 0.442 30 K N 0.670 121.034 120.400 -0.061 0.000 2.001 30 K HA -0.108 4.169 4.320 -0.072 0.000 0.208 30 K C 2.199 178.769 176.600 -0.051 0.000 1.048 30 K CA 1.541 57.808 56.287 -0.033 0.000 0.932 30 K CB -0.284 32.209 32.500 -0.011 0.000 0.715 30 K HN 0.173 nan 8.250 nan 0.000 0.437 31 G N 1.013 109.775 108.800 -0.064 0.000 2.433 31 G HA2 -0.251 3.666 3.960 -0.072 0.000 0.216 31 G HA3 -0.251 3.666 3.960 -0.072 0.000 0.216 31 G C 1.320 176.170 174.900 -0.083 0.000 1.186 31 G CA 0.867 45.927 45.100 -0.066 0.000 0.779 31 G HN 0.306 nan 8.290 nan 0.000 0.543 32 N N 1.116 119.749 118.700 -0.111 0.000 2.270 32 N HA -0.050 4.647 4.740 -0.072 0.000 0.181 32 N C 2.327 177.765 175.510 -0.120 0.000 1.016 32 N CA 1.098 54.071 53.050 -0.128 0.000 0.870 32 N CB -0.589 37.794 38.487 -0.174 0.000 0.979 32 N HN 0.320 nan 8.380 nan 0.000 0.431 33 G N 0.953 109.689 108.800 -0.107 0.000 2.421 33 G HA2 -0.168 3.749 3.960 -0.072 0.000 0.216 33 G HA3 -0.168 3.749 3.960 -0.072 0.000 0.216 33 G C 1.684 176.526 174.900 -0.098 0.000 1.171 33 G CA 0.627 45.669 45.100 -0.097 0.000 0.775 33 G HN 0.176 nan 8.290 nan 0.000 0.543 34 V N 1.528 121.397 119.914 -0.076 0.000 2.427 34 V HA -0.098 3.979 4.120 -0.072 0.000 0.248 34 V C 3.310 179.350 176.094 -0.089 0.000 1.051 34 V CA 1.874 64.135 62.300 -0.066 0.000 1.048 34 V CB -0.717 31.085 31.823 -0.035 0.000 0.666 34 V HN 0.475 nan 8.190 nan 0.000 0.456 35 A N -0.265 122.501 122.820 -0.090 0.000 1.902 35 A HA -0.169 4.108 4.320 -0.072 0.000 0.217 35 A C 2.227 179.736 177.584 -0.125 0.000 1.181 35 A CA 1.773 53.754 52.037 -0.094 0.000 0.623 35 A CB -0.489 18.457 19.000 -0.090 0.000 0.818 35 A HN 0.497 nan 8.150 nan 0.000 0.443 36 L N -1.252 119.884 121.223 -0.146 0.000 1.994 36 L HA -0.214 4.083 4.340 -0.072 0.000 0.208 36 L C 2.881 179.603 176.870 -0.248 0.000 1.071 36 L CA 1.258 55.992 54.840 -0.176 0.000 0.745 36 L CB -0.467 41.491 42.059 -0.168 0.000 0.892 36 L HN 0.327 nan 8.230 nan 0.000 0.431 37 M N -0.367 119.057 119.600 -0.293 0.000 2.086 37 M HA -0.152 4.285 4.480 -0.072 0.000 0.261 37 M C 2.596 178.502 176.300 -0.657 0.000 1.067 37 M CA 2.412 57.381 55.300 -0.553 0.000 1.116 37 M CB -1.656 30.680 32.600 -0.439 0.000 1.348 37 M HN 0.444 nan 8.290 nan 0.000 0.407 38 T N -2.983 111.401 114.554 -0.283 0.000 2.867 38 T HA -0.083 4.224 4.350 -0.072 0.000 0.268 38 T C 1.780 176.430 174.700 -0.083 0.000 1.057 38 T CA 1.849 63.891 62.100 -0.097 0.000 1.136 38 T CB -0.793 68.068 68.868 -0.011 0.000 0.874 38 T HN 0.279 nan 8.240 nan 0.000 0.466 39 T N 2.040 116.517 114.554 -0.129 0.000 2.812 39 T HA 0.105 4.412 4.350 -0.072 0.000 0.264 39 T C 1.766 176.413 174.700 -0.088 0.000 1.042 39 T CA 1.047 63.097 62.100 -0.084 0.000 1.140 39 T CB -0.476 68.338 68.868 -0.090 0.000 0.870 39 T HN 0.257 nan 8.240 nan 0.000 0.445 40 L N 0.712 121.818 121.223 -0.195 0.000 2.012 40 L HA -0.040 4.257 4.340 -0.072 0.000 0.210 40 L C 1.891 178.754 176.870 -0.011 0.000 1.073 40 L CA 1.874 56.613 54.840 -0.169 0.000 0.748 40 L CB -0.795 41.064 42.059 -0.334 0.000 0.891 40 L HN 0.128 nan 8.230 nan 0.000 0.431 41 F N 0.021 119.962 119.950 -0.015 0.000 2.216 41 F HA -0.067 4.494 4.527 0.058 0.000 0.300 41 F C 2.514 178.320 175.800 0.010 0.000 1.085 41 F CA 0.710 58.712 58.000 0.003 0.000 1.326 41 F CB -1.690 37.297 39.000 -0.022 0.000 1.027 41 F HN 0.228 nan 8.300 nan 0.000 0.497 42 A N 0.013 122.935 122.820 0.171 0.000 1.872 42 A HA -0.124 4.153 4.320 -0.072 0.000 0.214 42 A C 1.950 179.580 177.584 0.076 0.000 1.187 42 A CA 1.816 53.913 52.037 0.100 0.000 0.614 42 A CB -0.699 18.335 19.000 0.057 0.000 0.826 42 A HN 0.230 nan 8.150 nan 0.000 0.442 43 D N -0.242 120.194 120.400 0.060 0.000 2.234 43 D HA -0.001 4.596 4.640 -0.072 0.000 0.205 43 D C -0.260 176.079 176.300 0.066 0.000 0.962 43 D CA 0.860 54.889 54.000 0.048 0.000 0.855 43 D CB -0.225 40.590 40.800 0.025 0.000 0.951 43 D HN 0.460 nan 8.370 nan 0.000 0.500 44 N N 0.307 119.066 118.700 0.098 0.000 2.790 44 N HA 0.074 4.772 4.740 -0.072 0.000 0.256 44 N C 0.802 176.414 175.510 0.169 0.000 1.409 44 N CA -0.144 52.978 53.050 0.119 0.000 0.799 44 N CB 1.173 39.732 38.487 0.120 0.000 1.170 44 N HN 0.003 nan 8.380 nan 0.000 0.507 45 Q N 0.677 120.557 119.800 0.133 0.000 2.197 45 Q HA -0.282 4.015 4.340 -0.072 0.000 0.207 45 Q C 1.338 177.410 176.000 0.120 0.000 0.984 45 Q CA 1.462 57.338 55.803 0.121 0.000 0.869 45 Q CB -0.162 28.616 28.738 0.067 0.000 0.906 45 Q HN 0.528 nan 8.270 nan 0.000 0.426 46 E N 1.821 122.094 120.200 0.121 0.000 2.265 46 E HA -0.190 4.117 4.350 -0.072 0.000 0.196 46 E C 1.721 178.433 176.600 0.187 0.000 0.996 46 E CA 1.736 58.203 56.400 0.112 0.000 0.832 46 E CB -0.569 29.191 29.700 0.099 0.000 0.756 46 E HN 0.604 nan 8.360 nan 0.000 0.491 47 T N -0.792 113.944 114.554 0.305 0.000 3.072 47 T HA 0.043 4.350 4.350 -0.072 0.000 0.266 47 T C 2.057 177.109 174.700 0.586 0.000 1.127 47 T CA 0.534 62.940 62.100 0.511 0.000 1.107 47 T CB -0.526 68.652 68.868 0.518 0.000 0.910 47 T HN 0.173 nan 8.240 nan 0.000 0.513 48 I N 1.608 122.358 120.570 0.299 0.000 2.614 48 I HA 0.008 4.135 4.170 -0.072 0.000 0.258 48 I C 2.878 179.052 176.117 0.095 0.000 1.189 48 I CA 0.934 62.270 61.300 0.060 0.000 1.462 48 I CB -0.718 37.143 38.000 -0.231 0.000 1.092 48 I HN 0.427 nan 8.210 nan 0.000 0.442 49 G N 0.263 109.080 108.800 0.027 0.000 2.479 49 G HA2 -0.258 3.659 3.960 -0.072 0.000 0.220 49 G HA3 -0.258 3.659 3.960 -0.072 0.000 0.220 49 G C 1.298 176.066 174.900 -0.220 0.000 1.115 49 G CA 0.613 45.630 45.100 -0.138 0.000 0.757 49 G HN 0.379 nan 8.290 nan 0.000 0.560 50 Y N -1.143 119.109 120.300 -0.080 0.000 2.523 50 Y HA 0.303 4.814 4.550 -0.066 0.000 0.279 50 Y C 0.913 176.496 175.900 -0.529 0.000 1.139 50 Y CA -0.085 57.816 58.100 -0.331 0.000 1.296 50 Y CB 0.212 38.370 38.460 -0.504 0.000 1.045 50 Y HN 0.158 nan 8.280 nan 0.000 0.538 51 F N -0.473 119.535 119.950 0.096 0.000 2.923 51 F HA 0.290 4.733 4.527 -0.140 0.000 0.314 51 F C 1.612 177.384 175.800 -0.047 0.000 1.196 51 F CA -0.726 57.284 58.000 0.017 0.000 1.320 51 F CB 0.002 39.028 39.000 0.044 0.000 0.953 51 F HN -0.165 nan 8.300 nan 0.000 0.505 52 K N 0.998 121.427 120.400 0.049 0.000 2.103 52 K HA -0.208 4.069 4.320 -0.072 0.000 0.207 52 K C 2.378 178.992 176.600 0.024 0.000 1.048 52 K CA 1.352 57.645 56.287 0.010 0.000 0.930 52 K CB 0.020 32.505 32.500 -0.025 0.000 0.716 52 K HN 0.279 nan 8.250 nan 0.000 0.444 53 R N 0.686 121.208 120.500 0.036 0.000 2.152 53 R HA -0.084 4.213 4.340 -0.072 0.000 0.232 53 R C 1.967 178.301 176.300 0.056 0.000 1.117 53 R CA 1.044 57.166 56.100 0.038 0.000 0.981 53 R CB -0.133 30.188 30.300 0.035 0.000 0.870 53 R HN 0.267 nan 8.270 nan 0.000 0.451 54 L N -0.063 121.213 121.223 0.089 0.000 2.465 54 L HA 0.057 4.354 4.340 -0.072 0.000 0.224 54 L C 1.490 178.385 176.870 0.042 0.000 1.145 54 L CA 0.591 55.480 54.840 0.081 0.000 0.834 54 L CB -0.701 41.424 42.059 0.109 0.000 0.944 54 L HN 0.551 nan 8.230 nan 0.000 0.451 55 G N 0.952 109.765 108.800 0.022 0.000 2.509 55 G HA2 -0.383 3.535 3.960 -0.072 0.000 0.259 55 G HA3 -0.383 3.535 3.960 -0.072 0.000 0.259 55 G C 0.096 174.985 174.900 -0.019 0.000 1.169 55 G CA 0.203 45.305 45.100 0.002 0.000 0.953 55 G HN 0.450 nan 8.290 nan 0.000 0.563 56 N N 1.218 119.910 118.700 -0.014 0.000 2.605 56 N HA 0.260 4.957 4.740 -0.072 0.000 0.282 56 N C 1.886 177.382 175.510 -0.023 0.000 1.206 56 N CA 0.358 53.394 53.050 -0.024 0.000 1.074 56 N CB 0.240 38.720 38.487 -0.011 0.000 1.434 56 N HN 1.057 nan 8.380 nan 0.000 0.506 57 V N 0.706 120.584 119.914 -0.061 0.000 3.078 57 V HA -0.149 3.928 4.120 -0.072 0.000 0.265 57 V C 2.033 178.130 176.094 0.004 0.000 1.122 57 V CA 1.636 63.910 62.300 -0.043 0.000 1.141 57 V CB -0.706 30.982 31.823 -0.224 0.000 0.735 57 V HN 0.630 nan 8.190 nan 0.000 0.498 58 S N -0.095 115.596 115.700 -0.015 0.000 2.481 58 S HA -0.172 4.255 4.470 -0.072 0.000 0.231 58 S C 1.833 176.445 174.600 0.020 0.000 0.996 58 S CA 1.233 59.438 58.200 0.008 0.000 0.942 58 S CB -0.556 62.641 63.200 -0.005 0.000 0.768 58 S HN 0.730 nan 8.310 nan 0.000 0.520 59 Q N 1.042 120.853 119.800 0.018 0.000 2.369 59 Q HA 0.218 4.515 4.340 -0.072 0.000 0.206 59 Q C 1.637 177.654 176.000 0.028 0.000 0.963 59 Q CA 0.304 56.119 55.803 0.020 0.000 0.894 59 Q CB -0.528 28.221 28.738 0.017 0.000 0.965 59 Q HN 0.760 nan 8.270 nan 0.000 0.475 60 G N 1.348 110.174 108.800 0.044 0.000 2.596 60 G HA2 -0.466 3.451 3.960 -0.072 0.000 0.295 60 G HA3 -0.466 3.451 3.960 -0.072 0.000 0.295 60 G C 0.601 175.523 174.900 0.036 0.000 1.240 60 G CA 0.502 45.630 45.100 0.046 0.000 0.985 60 G HN 0.346 nan 8.290 nan 0.000 0.555 61 M N 0.957 120.570 119.600 0.022 0.000 2.143 61 M HA 0.023 4.460 4.480 -0.072 0.000 0.258 61 M C 2.701 179.013 176.300 0.021 0.000 1.071 61 M CA 3.179 58.489 55.300 0.017 0.000 1.088 61 M CB -0.757 31.847 32.600 0.006 0.000 1.360 61 M HN 1.437 nan 8.290 nan 0.000 0.404 62 A N -0.588 122.244 122.820 0.019 0.000 2.067 62 A HA -0.101 4.176 4.320 -0.072 0.000 0.219 62 A C 1.240 178.838 177.584 0.023 0.000 1.158 62 A CA 0.959 53.007 52.037 0.018 0.000 0.661 62 A CB -1.188 17.821 19.000 0.014 0.000 0.801 62 A HN 0.733 nan 8.150 nan 0.000 0.452 63 N N 0.421 119.139 118.700 0.030 0.000 2.399 63 N HA 0.062 4.759 4.740 -0.072 0.000 0.259 63 N C -0.031 175.505 175.510 0.044 0.000 1.160 63 N CA -0.287 52.785 53.050 0.036 0.000 0.946 63 N CB 0.452 38.964 38.487 0.042 0.000 1.156 63 N HN 0.138 nan 8.380 nan 0.000 0.489 64 D N 3.285 123.709 120.400 0.039 0.000 2.116 64 D HA -0.203 4.394 4.640 -0.072 0.000 0.193 64 D C 1.224 177.560 176.300 0.060 0.000 0.998 64 D CA 1.535 55.561 54.000 0.044 0.000 0.836 64 D CB 0.190 41.012 40.800 0.036 0.000 0.951 64 D HN 0.626 nan 8.370 nan 0.000 0.449 65 K N -0.037 120.402 120.400 0.065 0.000 2.057 65 K HA -0.106 4.171 4.320 -0.072 0.000 0.206 65 K C 2.104 178.777 176.600 0.123 0.000 1.050 65 K CA 0.379 56.719 56.287 0.088 0.000 0.935 65 K CB -0.189 32.358 32.500 0.077 0.000 0.715 65 K HN 0.047 nan 8.250 nan 0.000 0.439 66 L N 1.521 122.810 121.223 0.109 0.000 2.093 66 L HA -0.110 4.187 4.340 -0.072 0.000 0.208 66 L C 2.325 179.273 176.870 0.129 0.000 1.085 66 L CA 1.557 56.477 54.840 0.134 0.000 0.755 66 L CB -0.356 41.769 42.059 0.111 0.000 0.904 66 L HN 0.010 nan 8.230 nan 0.000 0.435 67 R N -0.758 119.795 120.500 0.088 0.000 2.081 67 R HA -0.104 4.193 4.340 -0.072 0.000 0.235 67 R C 2.185 178.532 176.300 0.077 0.000 1.131 67 R CA 1.320 57.459 56.100 0.065 0.000 0.960 67 R CB -0.732 29.596 30.300 0.047 0.000 0.856 67 R HN 0.542 nan 8.270 nan 0.000 0.436 68 G N -0.686 108.171 108.800 0.095 0.000 2.418 68 G HA2 -0.342 3.575 3.960 -0.072 0.000 0.217 68 G HA3 -0.342 3.575 3.960 -0.072 0.000 0.217 68 G C 1.244 176.219 174.900 0.125 0.000 1.158 68 G CA 1.306 46.466 45.100 0.099 0.000 0.771 68 G HN 0.495 nan 8.290 nan 0.000 0.545 69 H N 0.896 120.015 119.070 0.083 0.000 2.357 69 H HA 0.022 4.542 4.556 -0.059 0.000 0.301 69 H C 2.721 178.102 175.328 0.088 0.000 1.082 69 H CA 1.907 58.018 56.048 0.104 0.000 1.342 69 H CB -0.101 29.735 29.762 0.123 0.000 1.389 69 H HN 0.272 nan 8.280 nan 0.000 0.511 70 S N 0.032 115.704 115.700 -0.046 0.000 2.356 70 S HA -0.125 4.302 4.470 -0.072 0.000 0.223 70 S C 2.296 176.849 174.600 -0.078 0.000 1.032 70 S CA 1.436 59.572 58.200 -0.107 0.000 1.005 70 S CB -0.257 62.926 63.200 -0.027 0.000 0.867 70 S HN 0.408 nan 8.310 nan 0.000 0.449 71 I N 1.374 121.945 120.570 0.001 0.000 2.179 71 I HA -0.185 3.942 4.170 -0.072 0.000 0.242 71 I C 2.508 178.720 176.117 0.158 0.000 1.088 71 I CA 1.197 62.541 61.300 0.073 0.000 1.357 71 I CB -0.829 37.246 38.000 0.125 0.000 1.051 71 I HN 0.267 nan 8.210 nan 0.000 0.409 72 T N 1.434 116.059 114.554 0.119 0.000 2.788 72 T HA -0.191 4.116 4.350 -0.072 0.000 0.268 72 T C 1.958 176.723 174.700 0.109 0.000 1.044 72 T CA 1.267 63.463 62.100 0.160 0.000 1.139 72 T CB -0.370 68.548 68.868 0.082 0.000 0.867 72 T HN 0.349 nan 8.240 nan 0.000 0.454 73 L N 0.463 121.650 121.223 -0.061 0.000 2.042 73 L HA -0.113 4.184 4.340 -0.072 0.000 0.210 73 L C 2.226 179.097 176.870 0.001 0.000 1.076 73 L CA 1.417 56.229 54.840 -0.047 0.000 0.749 73 L CB -0.364 41.588 42.059 -0.179 0.000 0.893 73 L HN 0.178 nan 8.230 nan 0.000 0.432 74 M N -1.126 118.467 119.600 -0.011 0.000 2.279 74 M HA -0.206 4.231 4.480 -0.072 0.000 0.264 74 M C 2.056 178.299 176.300 -0.096 0.000 1.062 74 M CA 1.578 56.874 55.300 -0.006 0.000 1.099 74 M CB -1.216 31.341 32.600 -0.072 0.000 1.394 74 M HN 0.326 nan 8.290 nan 0.000 0.426 75 Y N 0.025 120.345 120.300 0.035 0.000 2.516 75 Y HA 0.056 4.562 4.550 -0.073 0.000 0.291 75 Y C 2.434 178.249 175.900 -0.141 0.000 1.131 75 Y CA 0.908 59.007 58.100 -0.001 0.000 1.281 75 Y CB -0.670 37.796 38.460 0.010 0.000 1.013 75 Y HN 0.249 nan 8.280 nan 0.000 0.554 76 A N -0.232 122.516 122.820 -0.119 0.000 1.898 76 A HA -0.051 4.226 4.320 -0.072 0.000 0.214 76 A C 2.088 179.070 177.584 -1.003 0.000 1.183 76 A CA 1.002 52.759 52.037 -0.466 0.000 0.622 76 A CB -0.790 18.050 19.000 -0.266 0.000 0.824 76 A HN 0.427 nan 8.150 nan 0.000 0.444 77 L N -0.839 119.997 121.223 -0.646 0.000 2.093 77 L HA -0.201 4.096 4.340 -0.072 0.000 0.208 77 L C 2.798 179.196 176.870 -0.787 0.000 1.085 77 L CA 1.575 56.028 54.840 -0.645 0.000 0.755 77 L CB -0.476 41.320 42.059 -0.438 0.000 0.904 77 L HN 0.470 nan 8.230 nan 0.000 0.435 78 Q N 0.824 120.277 119.800 -0.578 0.000 2.061 78 Q HA -0.245 4.052 4.340 -0.072 0.000 0.204 78 Q C 2.015 177.861 176.000 -0.257 0.000 0.984 78 Q CA 1.950 57.548 55.803 -0.342 0.000 0.846 78 Q CB -0.297 28.473 28.738 0.052 0.000 0.902 78 Q HN 0.337 nan 8.270 nan 0.000 0.421 79 N N -0.577 117.975 118.700 -0.246 0.000 2.043 79 N HA -0.160 4.537 4.740 -0.072 0.000 0.193 79 N C 1.419 176.881 175.510 -0.080 0.000 1.037 79 N CA 1.670 54.628 53.050 -0.153 0.000 0.851 79 N CB -0.400 37.968 38.487 -0.198 0.000 1.027 79 N HN 0.258 nan 8.380 nan 0.000 0.422 80 F N 1.400 121.212 119.950 -0.230 0.000 2.095 80 F HA -0.111 4.372 4.527 -0.074 0.000 0.298 80 F C 2.408 178.031 175.800 -0.296 0.000 1.104 80 F CA 0.386 58.224 58.000 -0.270 0.000 1.232 80 F CB -1.000 37.801 39.000 -0.332 0.000 0.987 80 F HN 0.052 nan 8.300 nan 0.000 0.475 81 I N 0.227 120.672 120.570 -0.208 0.000 2.208 81 I HA -0.259 3.868 4.170 -0.072 0.000 0.245 81 I C 1.902 177.930 176.117 -0.149 0.000 1.097 81 I CA 1.515 62.641 61.300 -0.289 0.000 1.363 81 I CB -1.230 36.436 38.000 -0.557 0.000 1.051 81 I HN 0.101 nan 8.210 nan 0.000 0.413 82 D N 0.447 120.785 120.400 -0.103 0.000 2.264 82 D HA -0.132 4.465 4.640 -0.072 0.000 0.208 82 D C 1.882 178.166 176.300 -0.026 0.000 0.966 82 D CA 0.798 54.777 54.000 -0.034 0.000 0.864 82 D CB -0.025 40.772 40.800 -0.004 0.000 0.933 82 D HN 0.388 nan 8.370 nan 0.000 0.499 83 Q N -0.168 119.613 119.800 -0.031 0.000 2.280 83 Q HA 0.173 4.470 4.340 -0.072 0.000 0.201 83 Q C 2.150 178.118 176.000 -0.054 0.000 0.890 83 Q CA -0.145 55.642 55.803 -0.027 0.000 0.947 83 Q CB 0.338 29.069 28.738 -0.011 0.000 1.081 83 Q HN 0.367 nan 8.270 nan 0.000 0.502 84 L N 0.676 121.854 121.223 -0.075 0.000 2.127 84 L HA -0.193 4.104 4.340 -0.072 0.000 0.211 84 L C 1.127 177.957 176.870 -0.066 0.000 1.089 84 L CA 1.145 55.928 54.840 -0.094 0.000 0.757 84 L CB -0.147 41.842 42.059 -0.116 0.000 0.899 84 L HN 0.108 nan 8.230 nan 0.000 0.434 85 D N -0.645 119.729 120.400 -0.043 0.000 2.340 85 D HA -0.018 4.579 4.640 -0.072 0.000 0.220 85 D C 0.501 176.790 176.300 -0.018 0.000 1.039 85 D CA 0.489 54.472 54.000 -0.028 0.000 0.866 85 D CB 0.045 40.834 40.800 -0.017 0.000 0.913 85 D HN 0.153 nan 8.370 nan 0.000 0.523 86 N N 0.515 119.203 118.700 -0.020 0.000 2.664 86 N HA 0.142 4.839 4.740 -0.072 0.000 0.257 86 N C -2.197 173.307 175.510 -0.010 0.000 1.108 86 N CA -1.723 51.323 53.050 -0.005 0.000 0.822 86 N CB 2.059 40.546 38.487 0.001 0.000 1.199 86 N HN -0.282 nan 8.380 nan 0.000 0.529 87 P HA -0.120 nan 4.420 nan 0.000 0.217 87 P C 0.603 177.904 177.300 0.001 0.000 1.151 87 P CA 1.161 64.265 63.100 0.008 0.000 0.849 87 P CB 0.497 32.257 31.700 0.099 0.000 0.787 88 D N -0.893 119.561 120.400 0.090 0.000 2.117 88 D HA -0.137 4.460 4.640 -0.072 0.000 0.197 88 D C 1.459 177.759 176.300 -0.001 0.000 0.987 88 D CA 1.146 55.209 54.000 0.105 0.000 0.829 88 D CB -0.572 40.303 40.800 0.125 0.000 0.961 88 D HN 0.201 nan 8.370 nan 0.000 0.460 89 D N 0.225 120.620 120.400 -0.008 0.000 2.162 89 D HA -0.072 4.525 4.640 -0.072 0.000 0.203 89 D C 2.207 178.478 176.300 -0.049 0.000 0.967 89 D CA 0.091 54.081 54.000 -0.016 0.000 0.840 89 D CB -0.239 40.561 40.800 -0.001 0.000 0.972 89 D HN 0.106 nan 8.370 nan 0.000 0.482 90 L N 0.887 122.060 121.223 -0.083 0.000 2.012 90 L HA -0.161 4.136 4.340 -0.072 0.000 0.210 90 L C 2.219 178.969 176.870 -0.199 0.000 1.073 90 L CA 1.433 56.194 54.840 -0.131 0.000 0.748 90 L CB -0.553 41.406 42.059 -0.167 0.000 0.891 90 L HN -0.139 nan 8.230 nan 0.000 0.431 91 V N -0.183 119.562 119.914 -0.280 0.000 2.295 91 V HA -0.364 3.713 4.120 -0.072 0.000 0.246 91 V C 2.886 178.850 176.094 -0.217 0.000 1.049 91 V CA 1.803 63.876 62.300 -0.378 0.000 1.024 91 V CB -1.055 30.301 31.823 -0.779 0.000 0.648 91 V HN 0.878 nan 8.190 nan 0.000 0.447 92 C N -1.275 117.947 119.300 -0.130 0.000 2.432 92 C HA -0.019 4.398 4.460 -0.072 0.000 0.280 92 C C 2.502 177.492 174.990 -0.000 0.000 1.353 92 C CA 0.433 59.423 59.018 -0.047 0.000 1.766 92 C CB -1.302 26.432 27.740 -0.010 0.000 1.924 92 C HN 0.317 nan 8.230 nan 0.000 0.509 93 V N 1.100 121.021 119.914 0.011 0.000 2.453 93 V HA -0.103 3.974 4.120 -0.072 0.000 0.247 93 V C 2.830 179.022 176.094 0.164 0.000 1.048 93 V CA 1.975 64.338 62.300 0.105 0.000 1.049 93 V CB -0.349 31.557 31.823 0.139 0.000 0.672 93 V HN 0.540 nan 8.190 nan 0.000 0.457 94 V N -0.094 119.814 119.914 -0.010 0.000 2.358 94 V HA -0.215 3.862 4.120 -0.072 0.000 0.246 94 V C 2.361 178.478 176.094 0.037 0.000 1.047 94 V CA 1.879 64.115 62.300 -0.107 0.000 1.035 94 V CB -0.540 31.059 31.823 -0.373 0.000 0.658 94 V HN 0.619 nan 8.190 nan 0.000 0.452 95 E N 0.143 120.339 120.200 -0.006 0.000 2.106 95 E HA -0.259 4.048 4.350 -0.072 0.000 0.192 95 E C 2.181 178.825 176.600 0.073 0.000 0.984 95 E CA 1.225 57.633 56.400 0.013 0.000 0.806 95 E CB -0.108 29.579 29.700 -0.021 0.000 0.750 95 E HN 0.436 nan 8.360 nan 0.000 0.458 96 K N 1.240 121.703 120.400 0.104 0.000 2.057 96 K HA -0.174 4.103 4.320 -0.072 0.000 0.206 96 K C 1.759 178.467 176.600 0.179 0.000 1.050 96 K CA 1.109 57.467 56.287 0.118 0.000 0.935 96 K CB -0.516 32.054 32.500 0.117 0.000 0.715 96 K HN 0.115 nan 8.250 nan 0.000 0.439 97 F N 0.680 120.698 119.950 0.112 0.000 2.171 97 F HA 0.005 4.488 4.527 -0.073 0.000 0.300 97 F C 1.824 177.731 175.800 0.178 0.000 1.090 97 F CA 1.518 59.625 58.000 0.178 0.000 1.293 97 F CB -0.530 38.647 39.000 0.296 0.000 1.013 97 F HN 0.090 nan 8.300 nan 0.000 0.486 98 A N 0.023 122.961 122.820 0.196 0.000 1.969 98 A HA -0.063 4.214 4.320 -0.072 0.000 0.218 98 A C 2.272 179.856 177.584 0.001 0.000 1.169 98 A CA 1.506 53.569 52.037 0.042 0.000 0.635 98 A CB -1.363 17.657 19.000 0.034 0.000 0.810 98 A HN 0.291 nan 8.150 nan 0.000 0.445 99 V N 1.283 121.201 119.914 0.006 0.000 2.233 99 V HA -0.370 3.707 4.120 -0.072 0.000 0.252 99 V C 2.299 178.367 176.094 -0.044 0.000 1.063 99 V CA 2.440 64.733 62.300 -0.011 0.000 1.032 99 V CB -0.956 30.866 31.823 -0.002 0.000 0.645 99 V HN 0.598 nan 8.190 nan 0.000 0.446 100 N N -0.867 117.780 118.700 -0.089 0.000 2.244 100 N HA -0.125 4.572 4.740 -0.072 0.000 0.183 100 N C 1.708 177.078 175.510 -0.234 0.000 1.016 100 N CA 1.363 54.314 53.050 -0.165 0.000 0.866 100 N CB -0.448 37.902 38.487 -0.229 0.000 0.980 100 N HN 0.666 nan 8.380 nan 0.000 0.430 101 H N 0.266 119.225 119.070 -0.185 0.000 2.428 101 H HA 0.170 4.681 4.556 -0.075 0.000 0.296 101 H C 1.994 177.270 175.328 -0.086 0.000 1.062 101 H CA 0.708 56.670 56.048 -0.143 0.000 1.350 101 H CB 0.014 29.668 29.762 -0.179 0.000 1.403 101 H HN 0.153 nan 8.280 nan 0.000 0.533 102 I N -0.219 120.364 120.570 0.021 0.000 2.252 102 I HA -0.238 3.889 4.170 -0.072 0.000 0.245 102 I C 1.966 178.081 176.117 -0.002 0.000 1.102 102 I CA 1.293 62.599 61.300 0.009 0.000 1.385 102 I CB -0.189 37.811 38.000 -0.001 0.000 1.064 102 I HN 0.248 nan 8.210 nan 0.000 0.414 103 T N 0.460 114.999 114.554 -0.025 0.000 2.833 103 T HA -0.138 4.169 4.350 -0.072 0.000 0.269 103 T C 1.795 176.482 174.700 -0.022 0.000 1.054 103 T CA 1.140 63.224 62.100 -0.027 0.000 1.135 103 T CB -0.220 68.622 68.868 -0.044 0.000 0.869 103 T HN 0.319 nan 8.240 nan 0.000 0.466 104 R N 0.760 121.238 120.500 -0.036 0.000 2.313 104 R HA 0.159 4.456 4.340 -0.072 0.000 0.199 104 R C 0.278 176.618 176.300 0.066 0.000 0.958 104 R CA 0.122 56.217 56.100 -0.009 0.000 1.047 104 R CB -0.000 30.254 30.300 -0.076 0.000 0.955 104 R HN 0.313 nan 8.270 nan 0.000 0.481 105 K N 0.578 121.009 120.400 0.052 0.000 3.125 105 K HA -0.163 4.114 4.320 -0.072 0.000 0.268 105 K C -0.805 175.860 176.600 0.109 0.000 1.078 105 K CA 0.497 56.833 56.287 0.082 0.000 0.775 105 K CB -1.517 31.042 32.500 0.098 0.000 1.253 105 K HN 0.252 nan 8.250 nan 0.000 0.486 106 I N 1.886 122.488 120.570 0.053 0.000 2.297 106 I HA 0.045 4.172 4.170 -0.072 0.000 0.291 106 I C 1.098 177.254 176.117 0.065 0.000 1.033 106 I CA -0.417 60.889 61.300 0.012 0.000 1.253 106 I CB 1.127 39.127 38.000 0.001 0.000 1.396 106 I HN 0.260 nan 8.210 nan 0.000 0.476 107 S N 4.918 120.666 115.700 0.080 0.000 2.608 107 S HA 0.362 4.789 4.470 -0.072 0.000 0.261 107 S C 1.335 175.995 174.600 0.099 0.000 1.314 107 S CA -0.113 58.133 58.200 0.077 0.000 0.992 107 S CB 1.533 64.781 63.200 0.081 0.000 0.935 107 S HN 0.675 nan 8.310 nan 0.000 0.564 108 A N 1.071 123.935 122.820 0.072 0.000 1.969 108 A HA 0.205 4.482 4.320 -0.072 0.000 0.218 108 A C 2.358 180.025 177.584 0.137 0.000 1.169 108 A CA 1.600 53.689 52.037 0.087 0.000 0.635 108 A CB -1.630 17.393 19.000 0.038 0.000 0.810 108 A HN 1.296 nan 8.150 nan 0.000 0.445 109 A N -0.375 122.508 122.820 0.106 0.000 1.898 109 A HA -0.105 4.172 4.320 -0.072 0.000 0.216 109 A C 1.970 179.624 177.584 0.117 0.000 1.181 109 A CA 2.007 54.104 52.037 0.100 0.000 0.620 109 A CB -0.416 18.632 19.000 0.080 0.000 0.819 109 A HN 0.494 nan 8.150 nan 0.000 0.442 110 E N -0.840 119.436 120.200 0.127 0.000 2.072 110 E HA -0.140 4.167 4.350 -0.072 0.000 0.191 110 E C 1.606 178.279 176.600 0.121 0.000 0.985 110 E CA 1.192 57.662 56.400 0.117 0.000 0.801 110 E CB -0.442 29.313 29.700 0.092 0.000 0.750 110 E HN 0.542 nan 8.360 nan 0.000 0.452 111 F N 0.113 120.074 119.950 0.019 0.000 2.171 111 F HA 0.012 4.497 4.527 -0.070 0.000 0.300 111 F C 2.015 177.841 175.800 0.042 0.000 1.090 111 F CA 1.671 59.690 58.000 0.031 0.000 1.293 111 F CB -0.440 38.577 39.000 0.028 0.000 1.013 111 F HN 0.149 nan 8.300 nan 0.000 0.486 112 G N -0.163 108.750 108.800 0.187 0.000 2.498 112 G HA2 -0.247 3.670 3.960 -0.072 0.000 0.219 112 G HA3 -0.247 3.670 3.960 -0.072 0.000 0.219 112 G C 1.640 176.555 174.900 0.024 0.000 1.119 112 G CA 0.457 45.621 45.100 0.107 0.000 0.766 112 G HN 0.326 nan 8.290 nan 0.000 0.552 113 K N -0.412 119.990 120.400 0.005 0.000 2.360 113 K HA 0.100 4.377 4.320 -0.072 0.000 0.201 113 K C 2.125 178.692 176.600 -0.054 0.000 1.046 113 K CA 0.337 56.622 56.287 -0.003 0.000 0.945 113 K CB -0.096 32.422 32.500 0.029 0.000 0.750 113 K HN 0.200 nan 8.250 nan 0.000 0.464 114 M N 0.745 120.265 119.600 -0.134 0.000 2.557 114 M HA -0.077 4.360 4.480 -0.072 0.000 0.259 114 M C 1.009 177.250 176.300 -0.097 0.000 1.086 114 M CA 1.157 56.354 55.300 -0.171 0.000 1.096 114 M CB -0.820 31.578 32.600 -0.336 0.000 1.424 114 M HN 0.197 nan 8.290 nan 0.000 0.488 115 N N -0.343 118.332 118.700 -0.042 0.000 2.166 115 N HA -0.113 4.584 4.740 -0.072 0.000 0.186 115 N C 1.776 177.281 175.510 -0.008 0.000 1.019 115 N CA 1.166 54.217 53.050 0.002 0.000 0.856 115 N CB -0.145 38.363 38.487 0.035 0.000 0.993 115 N HN 0.424 nan 8.380 nan 0.000 0.426 116 G N 1.612 110.402 108.800 -0.015 0.000 2.433 116 G HA2 -0.137 3.780 3.960 -0.072 0.000 0.216 116 G HA3 -0.137 3.780 3.960 -0.072 0.000 0.216 116 G C -0.812 174.065 174.900 -0.038 0.000 1.186 116 G CA 0.549 45.640 45.100 -0.015 0.000 0.779 116 G HN 0.252 nan 8.290 nan 0.000 0.543 117 P HA -0.068 nan 4.420 nan 0.000 0.216 117 P C 1.919 179.152 177.300 -0.111 0.000 1.153 117 P CA 0.814 63.860 63.100 -0.091 0.000 0.858 117 P CB -0.050 31.576 31.700 -0.123 0.000 0.789 118 I N -0.503 119.992 120.570 -0.124 0.000 2.179 118 I HA -0.272 3.855 4.170 -0.072 0.000 0.242 118 I C 2.485 178.514 176.117 -0.148 0.000 1.088 118 I CA 1.529 62.717 61.300 -0.187 0.000 1.357 118 I CB -0.490 37.400 38.000 -0.184 0.000 1.051 118 I HN -0.046 nan 8.210 nan 0.000 0.409 119 K N 1.552 121.914 120.400 -0.062 0.000 2.063 119 K HA -0.218 4.059 4.320 -0.072 0.000 0.208 119 K C 2.123 178.713 176.600 -0.017 0.000 1.048 119 K CA 1.577 57.856 56.287 -0.012 0.000 0.928 119 K CB 0.017 32.530 32.500 0.021 0.000 0.713 119 K HN 0.189 nan 8.250 nan 0.000 0.442 120 K N 0.137 120.517 120.400 -0.034 0.000 2.057 120 K HA -0.091 4.186 4.320 -0.072 0.000 0.207 120 K C 2.031 178.604 176.600 -0.045 0.000 1.049 120 K CA 1.407 57.675 56.287 -0.031 0.000 0.931 120 K CB -0.013 32.466 32.500 -0.035 0.000 0.714 120 K HN 0.005 nan 8.250 nan 0.000 0.440 121 V N 1.908 121.773 119.914 -0.081 0.000 2.358 121 V HA -0.219 3.858 4.120 -0.072 0.000 0.246 121 V C 2.209 178.262 176.094 -0.069 0.000 1.047 121 V CA 1.479 63.722 62.300 -0.095 0.000 1.035 121 V CB -0.393 31.340 31.823 -0.149 0.000 0.658 121 V HN 0.267 nan 8.190 nan 0.000 0.452 122 L N 0.153 121.331 121.223 -0.076 0.000 2.046 122 L HA -0.171 4.126 4.340 -0.072 0.000 0.208 122 L C 2.720 179.661 176.870 0.118 0.000 1.077 122 L CA 1.617 56.468 54.840 0.019 0.000 0.747 122 L CB -0.766 41.295 42.059 0.003 0.000 0.896 122 L HN 0.363 nan 8.230 nan 0.000 0.432 123 A N -0.016 122.838 122.820 0.057 0.000 1.933 123 A HA -0.216 4.061 4.320 -0.072 0.000 0.218 123 A C 2.493 180.080 177.584 0.004 0.000 1.175 123 A CA 1.861 53.922 52.037 0.040 0.000 0.628 123 A CB -0.680 18.336 19.000 0.026 0.000 0.814 123 A HN 0.530 nan 8.150 nan 0.000 0.444 124 S N -0.937 114.758 115.700 -0.007 0.000 2.474 124 S HA -0.052 4.375 4.470 -0.072 0.000 0.235 124 S C 1.326 175.906 174.600 -0.035 0.000 0.997 124 S CA 1.210 59.395 58.200 -0.026 0.000 0.949 124 S CB -0.071 63.109 63.200 -0.034 0.000 0.766 124 S HN 0.401 nan 8.310 nan 0.000 0.517 125 K N 1.215 121.610 120.400 -0.010 0.000 2.373 125 K HA 0.270 4.547 4.320 -0.072 0.000 0.202 125 K C -0.108 176.356 176.600 -0.227 0.000 1.025 125 K CA -0.112 56.151 56.287 -0.039 0.000 1.115 125 K CB -0.143 32.431 32.500 0.123 0.000 0.858 125 K HN 0.359 nan 8.250 nan 0.000 0.525 126 N N 0.473 119.069 118.700 -0.174 0.000 2.815 126 N HA -0.171 4.526 4.740 -0.072 0.000 0.249 126 N C -1.139 174.149 175.510 -0.369 0.000 1.114 126 N CA 0.566 53.468 53.050 -0.247 0.000 0.717 126 N CB -1.699 36.620 38.487 -0.279 0.000 1.074 126 N HN 0.091 nan 8.380 nan 0.000 0.555 127 F N 1.169 121.060 119.950 -0.100 0.000 2.361 127 F HA 0.516 5.000 4.527 -0.072 0.000 0.364 127 F C 1.693 177.555 175.800 0.102 0.000 1.120 127 F CA -0.266 57.654 58.000 -0.133 0.000 1.102 127 F CB 1.068 39.875 39.000 -0.323 0.000 1.183 127 F HN 0.006 nan 8.300 nan 0.000 0.476 128 G N 2.038 111.061 108.800 0.372 0.000 2.525 128 G HA2 -0.002 3.915 3.960 -0.072 0.000 0.276 128 G HA3 -0.002 3.915 3.960 -0.072 0.000 0.276 128 G C 0.696 175.768 174.900 0.285 0.000 1.388 128 G CA -0.402 44.862 45.100 0.273 0.000 1.050 128 G HN 0.545 nan 8.290 nan 0.000 0.520 129 D N -0.660 119.841 120.400 0.169 0.000 2.172 129 D HA -0.148 4.449 4.640 -0.072 0.000 0.196 129 D C 2.069 178.436 176.300 0.112 0.000 0.999 129 D CA 1.207 55.282 54.000 0.125 0.000 0.856 129 D CB -0.081 40.764 40.800 0.077 0.000 0.934 129 D HN 0.523 nan 8.370 nan 0.000 0.453 130 K N -0.296 120.148 120.400 0.073 0.000 2.074 130 K HA -0.212 4.065 4.320 -0.072 0.000 0.209 130 K C 2.093 178.631 176.600 -0.103 0.000 1.048 130 K CA 1.271 57.517 56.287 -0.068 0.000 0.926 130 K CB -0.164 32.222 32.500 -0.190 0.000 0.713 130 K HN 0.186 nan 8.250 nan 0.000 0.444 131 Y N -0.160 120.240 120.300 0.165 0.000 2.263 131 Y HA -0.027 4.479 4.550 -0.072 0.000 0.292 131 Y C 2.297 178.362 175.900 0.276 0.000 1.130 131 Y CA 0.928 59.160 58.100 0.221 0.000 1.179 131 Y CB -0.319 38.298 38.460 0.262 0.000 0.998 131 Y HN 0.169 nan 8.280 nan 0.000 0.532 132 A N 0.490 123.508 122.820 0.330 0.000 1.933 132 A HA -0.194 4.083 4.320 -0.072 0.000 0.218 132 A C 2.013 179.723 177.584 0.210 0.000 1.175 132 A CA 1.845 54.030 52.037 0.247 0.000 0.628 132 A CB -0.588 18.506 19.000 0.157 0.000 0.814 132 A HN 0.414 nan 8.150 nan 0.000 0.444 133 N N 0.485 119.267 118.700 0.138 0.000 2.188 133 N HA -0.079 4.618 4.740 -0.072 0.000 0.184 133 N C 1.875 177.420 175.510 0.059 0.000 1.018 133 N CA 1.437 54.534 53.050 0.078 0.000 0.858 133 N CB -0.527 37.979 38.487 0.032 0.000 0.989 133 N HN 0.475 nan 8.380 nan 0.000 0.426 134 A N 0.122 122.973 122.820 0.052 0.000 1.898 134 A HA -0.107 4.170 4.320 -0.072 0.000 0.216 134 A C 1.998 179.534 177.584 -0.081 0.000 1.181 134 A CA 0.965 52.973 52.037 -0.048 0.000 0.620 134 A CB -1.026 17.919 19.000 -0.093 0.000 0.819 134 A HN 0.359 nan 8.150 nan 0.000 0.442 135 W N -0.305 121.001 121.300 0.010 0.000 2.425 135 W HA 0.074 4.692 4.660 -0.070 0.000 0.277 135 W C 2.667 179.184 176.519 -0.004 0.000 1.231 135 W CA 1.158 58.505 57.345 0.003 0.000 1.248 135 W CB -0.084 29.389 29.460 0.021 0.000 1.117 135 W HN 0.390 nan 8.180 nan 0.000 0.568 136 A N 0.384 123.322 122.820 0.196 0.000 1.933 136 A HA -0.204 4.073 4.320 -0.072 0.000 0.218 136 A C 1.880 179.496 177.584 0.053 0.000 1.175 136 A CA 1.678 53.786 52.037 0.119 0.000 0.628 136 A CB -0.529 18.524 19.000 0.089 0.000 0.814 136 A HN 0.298 nan 8.150 nan 0.000 0.444 137 K N -0.987 119.415 120.400 0.004 0.000 2.148 137 K HA -0.043 4.234 4.320 -0.072 0.000 0.204 137 K C 1.847 178.392 176.600 -0.092 0.000 1.050 137 K CA 1.131 57.389 56.287 -0.049 0.000 0.942 137 K CB -0.256 32.200 32.500 -0.075 0.000 0.724 137 K HN 0.389 nan 8.250 nan 0.000 0.446 138 L N 0.800 121.948 121.223 -0.124 0.000 2.072 138 L HA -0.109 4.188 4.340 -0.072 0.000 0.205 138 L C 1.930 178.730 176.870 -0.116 0.000 1.079 138 L CA 1.437 56.162 54.840 -0.192 0.000 0.752 138 L CB -0.276 41.604 42.059 -0.298 0.000 0.906 138 L HN -0.127 nan 8.230 nan 0.000 0.436 139 V N 0.219 120.151 119.914 0.029 0.000 2.490 139 V HA -0.271 3.806 4.120 -0.072 0.000 0.250 139 V C 2.763 178.892 176.094 0.058 0.000 1.061 139 V CA 1.463 63.840 62.300 0.128 0.000 1.064 139 V CB -1.307 30.638 31.823 0.203 0.000 0.670 139 V HN 0.598 nan 8.190 nan 0.000 0.461 140 A N -0.368 122.454 122.820 0.003 0.000 2.015 140 A HA -0.113 4.164 4.320 -0.072 0.000 0.219 140 A C 2.348 179.879 177.584 -0.088 0.000 1.163 140 A CA 1.703 53.727 52.037 -0.023 0.000 0.646 140 A CB -0.449 18.537 19.000 -0.022 0.000 0.806 140 A HN 0.363 nan 8.150 nan 0.000 0.448 141 V N -0.493 119.332 119.914 -0.149 0.000 2.358 141 V HA -0.199 3.878 4.120 -0.072 0.000 0.246 141 V C 2.530 178.471 176.094 -0.256 0.000 1.047 141 V CA 1.925 64.097 62.300 -0.213 0.000 1.035 141 V CB -0.644 31.004 31.823 -0.292 0.000 0.658 141 V HN 0.377 nan 8.190 nan 0.000 0.452 142 V N -0.462 119.269 119.914 -0.305 0.000 2.427 142 V HA -0.278 3.799 4.120 -0.072 0.000 0.248 142 V C 2.426 178.324 176.094 -0.327 0.000 1.051 142 V CA 1.783 63.854 62.300 -0.381 0.000 1.048 142 V CB -0.729 30.792 31.823 -0.503 0.000 0.666 142 V HN 0.566 nan 8.190 nan 0.000 0.456 143 Q N -0.025 119.649 119.800 -0.211 0.000 2.181 143 Q HA -0.167 4.130 4.340 -0.072 0.000 0.205 143 Q C 2.340 178.278 176.000 -0.103 0.000 0.980 143 Q CA 1.647 57.376 55.803 -0.124 0.000 0.862 143 Q CB -0.378 28.359 28.738 -0.003 0.000 0.905 143 Q HN 0.683 nan 8.270 nan 0.000 0.429 144 A N 0.546 123.301 122.820 -0.107 0.000 2.067 144 A HA 0.017 4.294 4.320 -0.072 0.000 0.219 144 A C 2.037 179.569 177.584 -0.087 0.000 1.158 144 A CA 1.319 53.306 52.037 -0.082 0.000 0.661 144 A CB -0.261 18.688 19.000 -0.085 0.000 0.801 144 A HN 0.357 nan 8.150 nan 0.000 0.452 145 A N -1.059 121.689 122.820 -0.120 0.000 2.238 145 A HA 0.517 4.794 4.320 -0.072 0.000 0.210 145 A C 0.942 178.478 177.584 -0.081 0.000 1.179 145 A CA -0.131 51.848 52.037 -0.098 0.000 0.827 145 A CB -0.128 18.805 19.000 -0.111 0.000 0.856 145 A HN 0.409 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.164 121.223 -0.098 0.000 2.949 146 L HA 0.000 4.297 4.340 -0.072 0.000 0.249 146 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 146 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502