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 2hz2_1_A DATA FIRST_RESID 2 DATA SEQUENCE STLYEKLGGT TAVDLAVDKF YERVLQDDRI KHFFADVDMA KQRAHQKAFL DATA SEQUENCE TYAFGGTDKY DGRYMREAHK ELVENHGLNG EHFDAVAEDL LATLKEMGVP DATA SEQUENCE EDLIAEVAAV AGAPAAKRDV LNQ 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 0.000 174.631 174.600 0.052 0.000 1.055 2 S CA 0.000 58.224 58.200 0.040 0.000 1.107 2 S CB 0.000 63.220 63.200 0.033 0.000 0.593 3 T N 1.884 116.477 114.554 0.064 0.000 2.813 3 T HA 0.496 4.873 4.350 0.044 0.000 0.297 3 T C 1.190 175.925 174.700 0.060 0.000 1.036 3 T CA -0.251 61.894 62.100 0.076 0.000 1.044 3 T CB 0.488 69.419 68.868 0.105 0.000 0.993 3 T HN 0.094 nan 8.240 nan 0.000 0.535 4 L N 0.907 122.158 121.223 0.047 0.000 2.012 4 L HA -0.034 4.332 4.340 0.044 0.000 0.210 4 L C 2.334 179.169 176.870 -0.058 0.000 1.073 4 L CA 1.834 56.644 54.840 -0.050 0.000 0.748 4 L CB -1.546 40.492 42.059 -0.033 0.000 0.891 4 L HN 0.847 nan 8.230 nan 0.000 0.431 5 Y N 0.522 120.769 120.300 -0.088 0.000 2.102 5 Y HA -0.352 4.225 4.550 0.045 0.000 0.280 5 Y C 2.630 178.488 175.900 -0.071 0.000 1.178 5 Y CA 2.561 60.617 58.100 -0.074 0.000 1.146 5 Y CB -0.325 38.110 38.460 -0.042 0.000 0.968 5 Y HN 0.509 nan 8.280 nan 0.000 0.504 6 E N 0.009 120.184 120.200 -0.043 0.000 2.016 6 E HA -0.206 4.170 4.350 0.044 0.000 0.190 6 E C 2.257 178.783 176.600 -0.123 0.000 0.985 6 E CA 1.126 57.461 56.400 -0.109 0.000 0.802 6 E CB -0.158 29.558 29.700 0.027 0.000 0.762 6 E HN 0.472 nan 8.360 nan 0.000 0.448 7 K N 0.181 120.535 120.400 -0.076 0.000 2.074 7 K HA -0.143 4.204 4.320 0.044 0.000 0.209 7 K C 2.186 178.712 176.600 -0.123 0.000 1.048 7 K CA 1.241 57.493 56.287 -0.059 0.000 0.926 7 K CB -0.093 32.414 32.500 0.012 0.000 0.713 7 K HN 0.254 nan 8.250 nan 0.000 0.444 8 L N -0.834 120.245 121.223 -0.241 0.000 2.509 8 L HA 0.070 4.436 4.340 0.044 0.000 0.222 8 L C 0.875 177.630 176.870 -0.193 0.000 1.123 8 L CA 0.376 55.074 54.840 -0.237 0.000 0.856 8 L CB 0.235 42.092 42.059 -0.336 0.000 0.985 8 L HN 0.451 nan 8.230 nan 0.000 0.456 9 G N 0.165 108.818 108.800 -0.245 0.000 2.203 9 G HA2 0.054 4.040 3.960 0.044 0.000 0.231 9 G HA3 0.054 4.040 3.960 0.044 0.000 0.231 9 G C 0.399 175.094 174.900 -0.341 0.000 1.058 9 G CA -0.027 44.915 45.100 -0.264 0.000 0.781 9 G HN 0.787 nan 8.290 nan 0.000 0.496 10 G N -2.295 106.180 108.800 -0.542 0.000 2.408 10 G HA2 0.328 4.315 3.960 0.044 0.000 0.682 10 G HA3 0.328 4.315 3.960 0.044 0.000 0.682 10 G C 0.704 175.522 174.900 -0.136 0.000 1.303 10 G CA 0.457 45.209 45.100 -0.580 0.000 0.966 10 G HN 1.136 nan 8.290 nan 0.000 0.560 11 T N 0.283 114.911 114.554 0.124 0.000 2.720 11 T HA -0.122 4.255 4.350 0.044 0.000 0.268 11 T C 2.611 177.349 174.700 0.062 0.000 1.037 11 T CA 2.736 64.939 62.100 0.171 0.000 1.144 11 T CB -0.457 68.514 68.868 0.172 0.000 0.864 11 T HN 0.694 nan 8.240 nan 0.000 0.444 12 T N 1.646 116.215 114.554 0.025 0.000 2.770 12 T HA 0.090 4.466 4.350 0.044 0.000 0.263 12 T C 2.434 177.131 174.700 -0.005 0.000 1.039 12 T CA 1.011 63.117 62.100 0.010 0.000 1.142 12 T CB -0.533 68.337 68.868 0.003 0.000 0.868 12 T HN 0.416 nan 8.240 nan 0.000 0.435 13 A N 1.105 123.905 122.820 -0.034 0.000 1.883 13 A HA -0.094 4.252 4.320 0.044 0.000 0.217 13 A C 2.556 180.113 177.584 -0.046 0.000 1.186 13 A CA 1.606 53.613 52.037 -0.050 0.000 0.624 13 A CB -1.110 17.834 19.000 -0.093 0.000 0.822 13 A HN 0.355 nan 8.150 nan 0.000 0.444 14 V N 0.449 120.336 119.914 -0.044 0.000 2.343 14 V HA -0.254 3.892 4.120 0.044 0.000 0.247 14 V C 2.360 178.462 176.094 0.013 0.000 1.051 14 V CA 2.470 64.752 62.300 -0.029 0.000 1.036 14 V CB -0.859 30.969 31.823 0.009 0.000 0.654 14 V HN 0.725 nan 8.190 nan 0.000 0.451 15 D N -0.083 120.331 120.400 0.023 0.000 2.117 15 D HA -0.190 4.477 4.640 0.044 0.000 0.197 15 D C 1.974 178.299 176.300 0.042 0.000 0.987 15 D CA 1.318 55.337 54.000 0.031 0.000 0.829 15 D CB -0.172 40.644 40.800 0.026 0.000 0.961 15 D HN 0.269 nan 8.370 nan 0.000 0.460 16 L N 0.541 121.785 121.223 0.034 0.000 2.012 16 L HA -0.070 4.297 4.340 0.044 0.000 0.210 16 L C 2.183 179.095 176.870 0.070 0.000 1.073 16 L CA 2.372 57.239 54.840 0.045 0.000 0.748 16 L CB -1.185 40.890 42.059 0.027 0.000 0.891 16 L HN 0.092 nan 8.230 nan 0.000 0.431 17 A N -1.125 121.732 122.820 0.061 0.000 1.858 17 A HA -0.151 4.196 4.320 0.044 0.000 0.216 17 A C 2.262 179.955 177.584 0.182 0.000 1.190 17 A CA 2.207 54.301 52.037 0.096 0.000 0.617 17 A CB -1.181 17.845 19.000 0.043 0.000 0.827 17 A HN 0.325 nan 8.150 nan 0.000 0.443 18 V N 0.596 120.606 119.914 0.161 0.000 2.307 18 V HA -0.229 3.917 4.120 0.044 0.000 0.245 18 V C 2.208 178.420 176.094 0.197 0.000 1.045 18 V CA 2.309 64.731 62.300 0.202 0.000 1.024 18 V CB -0.874 31.015 31.823 0.109 0.000 0.651 18 V HN 0.490 nan 8.190 nan 0.000 0.449 19 D N -0.214 120.272 120.400 0.143 0.000 2.117 19 D HA -0.130 4.537 4.640 0.044 0.000 0.197 19 D C 2.278 178.700 176.300 0.204 0.000 0.987 19 D CA 0.996 55.100 54.000 0.174 0.000 0.829 19 D CB -0.197 40.672 40.800 0.115 0.000 0.961 19 D HN 0.258 nan 8.370 nan 0.000 0.460 20 K N 0.087 120.590 120.400 0.170 0.000 2.062 20 K HA -0.066 4.281 4.320 0.044 0.000 0.205 20 K C 2.009 178.734 176.600 0.208 0.000 1.051 20 K CA 0.213 56.589 56.287 0.148 0.000 0.941 20 K CB -0.650 31.922 32.500 0.120 0.000 0.719 20 K HN 0.170 nan 8.250 nan 0.000 0.440 21 F N 1.207 121.203 119.950 0.076 0.000 2.134 21 F HA -0.230 4.325 4.527 0.046 0.000 0.299 21 F C 2.288 178.121 175.800 0.055 0.000 1.097 21 F CA 0.993 59.033 58.000 0.067 0.000 1.264 21 F CB -0.891 38.169 39.000 0.101 0.000 1.001 21 F HN 0.098 nan 8.300 nan 0.000 0.479 22 Y N 1.117 121.337 120.300 -0.133 0.000 2.200 22 Y HA -0.159 4.418 4.550 0.046 0.000 0.290 22 Y C 2.516 178.306 175.900 -0.183 0.000 1.137 22 Y CA 2.236 60.169 58.100 -0.280 0.000 1.163 22 Y CB -0.970 37.377 38.460 -0.189 0.000 0.988 22 Y HN 0.303 nan 8.280 nan 0.000 0.518 23 E N 0.326 120.379 120.200 -0.245 0.000 2.085 23 E HA -0.313 4.064 4.350 0.044 0.000 0.194 23 E C 2.504 178.976 176.600 -0.212 0.000 0.994 23 E CA 1.576 57.807 56.400 -0.281 0.000 0.801 23 E CB -0.283 29.373 29.700 -0.073 0.000 0.743 23 E HN 0.529 nan 8.360 nan 0.000 0.453 24 R N -0.034 120.412 120.500 -0.090 0.000 2.092 24 R HA -0.094 4.272 4.340 0.044 0.000 0.231 24 R C 2.248 178.497 176.300 -0.085 0.000 1.119 24 R CA 1.222 57.301 56.100 -0.034 0.000 0.970 24 R CB -0.027 30.321 30.300 0.081 0.000 0.864 24 R HN 0.106 nan 8.270 nan 0.000 0.440 25 V N 1.311 121.118 119.914 -0.178 0.000 2.358 25 V HA -0.228 3.919 4.120 0.044 0.000 0.246 25 V C 2.276 178.228 176.094 -0.236 0.000 1.047 25 V CA 1.205 63.369 62.300 -0.227 0.000 1.035 25 V CB -0.494 31.069 31.823 -0.433 0.000 0.658 25 V HN 0.283 nan 8.190 nan 0.000 0.452 26 L N -0.153 120.852 121.223 -0.364 0.000 2.089 26 L HA -0.246 4.121 4.340 0.044 0.000 0.213 26 L C 2.299 179.066 176.870 -0.172 0.000 1.079 26 L CA 1.974 56.616 54.840 -0.331 0.000 0.758 26 L CB -0.790 40.968 42.059 -0.503 0.000 0.891 26 L HN 0.426 nan 8.230 nan 0.000 0.433 27 Q N -1.842 117.876 119.800 -0.137 0.000 2.319 27 Q HA 0.013 4.379 4.340 0.044 0.000 0.202 27 Q C -0.074 175.911 176.000 -0.025 0.000 0.896 27 Q CA -0.147 55.614 55.803 -0.070 0.000 0.942 27 Q CB 0.414 29.113 28.738 -0.064 0.000 1.083 27 Q HN 0.277 nan 8.270 nan 0.000 0.510 28 D N 0.464 120.856 120.400 -0.013 0.000 2.411 28 D HA 0.011 4.677 4.640 0.044 0.000 0.225 28 D C -0.097 176.242 176.300 0.066 0.000 1.156 28 D CA -0.138 53.880 54.000 0.029 0.000 0.874 28 D CB 0.995 41.817 40.800 0.036 0.000 1.034 28 D HN -0.069 nan 8.370 nan 0.000 0.502 29 D N 2.734 123.173 120.400 0.065 0.000 2.311 29 D HA -0.103 4.564 4.640 0.044 0.000 0.212 29 D C 1.741 178.129 176.300 0.145 0.000 0.972 29 D CA 0.721 54.772 54.000 0.086 0.000 0.887 29 D CB 0.265 41.099 40.800 0.058 0.000 0.915 29 D HN 0.472 nan 8.370 nan 0.000 0.497 30 R N -0.122 120.477 120.500 0.164 0.000 2.115 30 R HA 0.026 4.393 4.340 0.044 0.000 0.230 30 R C 1.971 178.508 176.300 0.394 0.000 1.111 30 R CA 1.028 57.280 56.100 0.253 0.000 0.976 30 R CB 0.000 30.421 30.300 0.201 0.000 0.870 30 R HN 0.371 nan 8.270 nan 0.000 0.445 31 I N -2.864 117.888 120.570 0.304 0.000 4.439 31 I HA 0.150 4.347 4.170 0.044 0.000 0.331 31 I C 1.766 178.048 176.117 0.276 0.000 1.345 31 I CA -0.332 61.193 61.300 0.376 0.000 1.193 31 I CB 0.222 38.404 38.000 0.303 0.000 1.221 31 I HN -0.134 nan 8.210 nan 0.000 0.429 32 K N 2.980 123.498 120.400 0.196 0.000 2.103 32 K HA -0.273 4.073 4.320 0.044 0.000 0.207 32 K C 2.049 178.739 176.600 0.151 0.000 1.048 32 K CA 2.609 59.011 56.287 0.192 0.000 0.930 32 K CB -0.769 31.791 32.500 0.099 0.000 0.716 32 K HN 0.729 nan 8.250 nan 0.000 0.444 33 H N -1.461 117.588 119.070 -0.036 0.000 2.521 33 H HA -0.001 4.582 4.556 0.046 0.000 0.286 33 H C 1.232 176.410 175.328 -0.250 0.000 1.034 33 H CA 1.082 57.041 56.048 -0.148 0.000 1.278 33 H CB -0.426 29.186 29.762 -0.249 0.000 1.386 33 H HN 0.188 nan 8.280 nan 0.000 0.567 34 F N 0.066 119.592 119.950 -0.707 0.000 2.365 34 F HA 0.006 4.557 4.527 0.040 0.000 0.300 34 F C 0.848 176.141 175.800 -0.845 0.000 1.090 34 F CA 0.716 58.186 58.000 -0.883 0.000 1.408 34 F CB -0.318 38.036 39.000 -1.077 0.000 1.060 34 F HN 0.182 nan 8.300 nan 0.000 0.534 35 F N -0.972 118.919 119.950 -0.099 0.000 2.660 35 F HA 0.354 4.902 4.527 0.034 0.000 0.302 35 F C 1.933 177.720 175.800 -0.022 0.000 1.103 35 F CA 0.094 58.048 58.000 -0.077 0.000 1.340 35 F CB -0.816 38.137 39.000 -0.079 0.000 1.048 35 F HN -0.078 nan 8.300 nan 0.000 0.551 36 A N 0.584 123.462 122.820 0.096 0.000 1.940 36 A HA -0.217 4.130 4.320 0.044 0.000 0.219 36 A C 1.566 179.202 177.584 0.087 0.000 1.176 36 A CA 2.109 54.206 52.037 0.100 0.000 0.631 36 A CB -0.578 18.482 19.000 0.100 0.000 0.814 36 A HN 0.391 nan 8.150 nan 0.000 0.446 37 D N -1.011 119.439 120.400 0.084 0.000 2.427 37 D HA 0.286 4.953 4.640 0.044 0.000 0.224 37 D C -0.317 176.019 176.300 0.061 0.000 1.157 37 D CA -0.171 53.870 54.000 0.067 0.000 0.828 37 D CB -0.235 40.608 40.800 0.073 0.000 0.974 37 D HN 0.093 nan 8.370 nan 0.000 0.498 38 V N 2.010 121.974 119.914 0.085 0.000 2.409 38 V HA 0.180 4.327 4.120 0.044 0.000 0.291 38 V C 0.245 176.402 176.094 0.106 0.000 1.020 38 V CA -1.223 61.139 62.300 0.104 0.000 0.848 38 V CB 1.698 33.623 31.823 0.171 0.000 0.990 38 V HN 0.236 nan 8.190 nan 0.000 0.430 39 D N 4.823 125.269 120.400 0.077 0.000 2.368 39 D HA 0.051 4.718 4.640 0.044 0.000 0.240 39 D C 0.975 177.316 176.300 0.068 0.000 1.169 39 D CA -0.287 53.751 54.000 0.064 0.000 0.906 39 D CB 1.319 42.145 40.800 0.044 0.000 1.187 39 D HN 0.464 nan 8.370 nan 0.000 0.435 40 M N 1.421 121.057 119.600 0.060 0.000 2.460 40 M HA -0.087 4.420 4.480 0.044 0.000 0.263 40 M C 2.059 178.345 176.300 -0.022 0.000 1.071 40 M CA 1.118 56.459 55.300 0.068 0.000 1.096 40 M CB -0.073 32.586 32.600 0.098 0.000 1.408 40 M HN 0.624 nan 8.290 nan 0.000 0.463 41 A N 0.319 123.127 122.820 -0.021 0.000 1.872 41 A HA -0.099 4.247 4.320 0.044 0.000 0.214 41 A C 2.121 179.687 177.584 -0.030 0.000 1.187 41 A CA 1.240 53.247 52.037 -0.050 0.000 0.614 41 A CB -0.260 18.728 19.000 -0.020 0.000 0.826 41 A HN 0.174 nan 8.150 nan 0.000 0.442 42 K N 0.199 120.613 120.400 0.023 0.000 2.147 42 K HA -0.130 4.217 4.320 0.044 0.000 0.205 42 K C 2.119 178.773 176.600 0.090 0.000 1.049 42 K CA 1.571 57.899 56.287 0.068 0.000 0.936 42 K CB -0.513 32.042 32.500 0.092 0.000 0.722 42 K HN 0.706 nan 8.250 nan 0.000 0.446 43 Q N -0.152 119.684 119.800 0.061 0.000 2.046 43 Q HA -0.102 4.264 4.340 0.044 0.000 0.200 43 Q C 2.317 178.283 176.000 -0.057 0.000 0.975 43 Q CA 1.312 57.124 55.803 0.014 0.000 0.836 43 Q CB -0.118 28.645 28.738 0.041 0.000 0.896 43 Q HN 0.222 nan 8.270 nan 0.000 0.428 44 R N 0.367 120.729 120.500 -0.230 0.000 2.075 44 R HA -0.099 4.267 4.340 0.044 0.000 0.232 44 R C 2.193 178.399 176.300 -0.157 0.000 1.126 44 R CA 1.130 56.969 56.100 -0.435 0.000 0.963 44 R CB -0.267 29.557 30.300 -0.792 0.000 0.858 44 R HN 0.235 nan 8.270 nan 0.000 0.435 45 A N 0.865 123.643 122.820 -0.071 0.000 1.986 45 A HA -0.248 4.099 4.320 0.044 0.000 0.220 45 A C 2.107 179.725 177.584 0.057 0.000 1.171 45 A CA 1.731 53.775 52.037 0.011 0.000 0.640 45 A CB -0.983 18.042 19.000 0.041 0.000 0.811 45 A HN 0.567 nan 8.150 nan 0.000 0.451 46 H N -0.869 118.211 119.070 0.016 0.000 2.357 46 H HA -0.099 4.478 4.556 0.034 0.000 0.301 46 H C 2.071 177.429 175.328 0.050 0.000 1.082 46 H CA 2.008 58.093 56.048 0.062 0.000 1.342 46 H CB 0.032 29.875 29.762 0.135 0.000 1.389 46 H HN 0.428 nan 8.280 nan 0.000 0.511 47 Q N 1.008 120.808 119.800 0.000 0.000 2.124 47 Q HA -0.099 4.268 4.340 0.044 0.000 0.202 47 Q C 2.433 178.547 176.000 0.189 0.000 0.977 47 Q CA 1.403 57.157 55.803 -0.082 0.000 0.850 47 Q CB -0.204 28.268 28.738 -0.444 0.000 0.901 47 Q HN 0.406 nan 8.270 nan 0.000 0.429 48 K N -0.354 120.112 120.400 0.110 0.000 2.097 48 K HA -0.086 4.261 4.320 0.044 0.000 0.205 48 K C 1.844 178.529 176.600 0.142 0.000 1.050 48 K CA 1.052 57.425 56.287 0.142 0.000 0.938 48 K CB -0.115 32.433 32.500 0.081 0.000 0.718 48 K HN 0.187 nan 8.250 nan 0.000 0.442 49 A N 0.918 123.777 122.820 0.066 0.000 1.845 49 A HA -0.186 4.160 4.320 0.044 0.000 0.215 49 A C 2.015 179.525 177.584 -0.124 0.000 1.195 49 A CA 1.504 53.531 52.037 -0.017 0.000 0.616 49 A CB -0.991 17.915 19.000 -0.157 0.000 0.832 49 A HN 0.502 nan 8.150 nan 0.000 0.443 50 F N 0.144 119.955 119.950 -0.232 0.000 2.126 50 F HA -0.190 4.360 4.527 0.039 0.000 0.299 50 F C 1.919 177.809 175.800 0.151 0.000 1.096 50 F CA 1.854 59.810 58.000 -0.074 0.000 1.255 50 F CB -0.205 38.820 39.000 0.041 0.000 0.997 50 F HN 0.231 nan 8.300 nan 0.000 0.479 51 L N -0.118 121.340 121.223 0.393 0.000 2.046 51 L HA -0.168 4.199 4.340 0.044 0.000 0.208 51 L C 2.226 179.247 176.870 0.251 0.000 1.077 51 L CA 2.465 57.496 54.840 0.319 0.000 0.747 51 L CB -1.273 40.998 42.059 0.353 0.000 0.896 51 L HN 0.133 nan 8.230 nan 0.000 0.432 52 T N -1.285 113.392 114.554 0.205 0.000 2.746 52 T HA -0.243 4.134 4.350 0.044 0.000 0.267 52 T C 1.624 176.465 174.700 0.234 0.000 1.039 52 T CA 1.802 64.038 62.100 0.228 0.000 1.142 52 T CB -0.591 68.448 68.868 0.285 0.000 0.866 52 T HN 0.542 nan 8.240 nan 0.000 0.444 53 Y N 2.262 122.577 120.300 0.025 0.000 2.097 53 Y HA -0.134 4.444 4.550 0.047 0.000 0.282 53 Y C 2.486 178.310 175.900 -0.127 0.000 1.152 53 Y CA 1.208 59.269 58.100 -0.065 0.000 1.136 53 Y CB -0.757 37.467 38.460 -0.393 0.000 0.975 53 Y HN 0.165 nan 8.280 nan 0.000 0.498 54 A N -1.054 121.510 122.820 -0.427 0.000 2.066 54 A HA -0.084 4.263 4.320 0.044 0.000 0.218 54 A C 1.782 179.115 177.584 -0.418 0.000 1.157 54 A CA 1.094 52.804 52.037 -0.545 0.000 0.670 54 A CB -1.258 17.469 19.000 -0.455 0.000 0.804 54 A HN 0.546 nan 8.150 nan 0.000 0.453 55 F N -0.805 119.018 119.950 -0.213 0.000 2.797 55 F HA 0.325 4.877 4.527 0.042 0.000 0.302 55 F C 1.716 177.442 175.800 -0.123 0.000 1.130 55 F CA 0.919 58.840 58.000 -0.131 0.000 1.387 55 F CB 0.483 39.443 39.000 -0.067 0.000 1.107 55 F HN 0.357 nan 8.300 nan 0.000 0.577 56 G N -0.126 108.639 108.800 -0.058 0.000 2.148 56 G HA2 -0.144 3.843 3.960 0.044 0.000 0.157 56 G HA3 -0.144 3.843 3.960 0.044 0.000 0.157 56 G C 0.611 175.511 174.900 0.001 0.000 1.012 56 G CA -0.309 44.747 45.100 -0.074 0.000 0.677 56 G HN 0.604 nan 8.290 nan 0.000 0.506 57 G N 0.269 109.104 108.800 0.059 0.000 3.964 57 G HA2 0.494 4.481 3.960 0.044 0.000 0.289 57 G HA3 0.494 4.481 3.960 0.044 0.000 0.289 57 G C 0.796 175.829 174.900 0.222 0.000 1.176 57 G CA 0.886 46.059 45.100 0.121 0.000 1.553 57 G HN 0.305 nan 8.290 nan 0.000 0.588 58 T N 0.798 115.460 114.554 0.180 0.000 3.035 58 T HA -0.038 4.338 4.350 0.044 0.000 0.259 58 T C 2.095 176.913 174.700 0.197 0.000 1.078 58 T CA 0.741 63.045 62.100 0.340 0.000 1.132 58 T CB -0.029 68.986 68.868 0.244 0.000 0.900 58 T HN 0.592 nan 8.240 nan 0.000 0.480 59 D N 2.011 122.459 120.400 0.079 0.000 4.551 59 D HA -0.282 4.385 4.640 0.044 0.000 0.191 59 D C 1.511 177.756 176.300 -0.091 0.000 1.416 59 D CA 1.593 55.593 54.000 0.001 0.000 0.898 59 D CB -0.257 40.537 40.800 -0.010 0.000 0.859 59 D HN 0.314 nan 8.370 nan 0.000 0.592 60 K N -0.988 119.238 120.400 -0.290 0.000 2.358 60 K HA 0.108 4.454 4.320 0.044 0.000 0.197 60 K C -0.068 176.206 176.600 -0.544 0.000 1.025 60 K CA 0.053 56.002 56.287 -0.563 0.000 1.104 60 K CB 0.433 32.348 32.500 -0.974 0.000 0.855 60 K HN 0.282 nan 8.250 nan 0.000 0.531 61 Y N 0.623 121.038 120.300 0.193 0.000 2.480 61 Y HA 0.204 4.774 4.550 0.033 0.000 0.356 61 Y C -0.371 175.619 175.900 0.150 0.000 0.922 61 Y CA -1.468 56.735 58.100 0.171 0.000 1.146 61 Y CB 0.299 38.798 38.460 0.066 0.000 1.185 61 Y HN -0.077 nan 8.280 nan 0.000 0.624 62 D N 1.097 121.647 120.400 0.250 0.000 2.583 62 D HA -0.087 4.579 4.640 0.044 0.000 0.232 62 D C 1.397 177.813 176.300 0.193 0.000 1.128 62 D CA 1.184 55.299 54.000 0.191 0.000 0.859 62 D CB 1.563 42.462 40.800 0.166 0.000 1.169 62 D HN 0.756 nan 8.370 nan 0.000 0.481 63 G N 4.403 113.284 108.800 0.135 0.000 2.485 63 G HA2 -0.281 3.705 3.960 0.044 0.000 0.221 63 G HA3 -0.281 3.705 3.960 0.044 0.000 0.221 63 G C 1.656 176.625 174.900 0.114 0.000 1.115 63 G CA 0.514 45.676 45.100 0.103 0.000 0.751 63 G HN 0.556 nan 8.290 nan 0.000 0.567 64 R N -1.448 119.132 120.500 0.133 0.000 2.119 64 R HA 0.018 4.385 4.340 0.044 0.000 0.222 64 R C 2.241 178.660 176.300 0.199 0.000 1.088 64 R CA 0.849 57.028 56.100 0.131 0.000 0.984 64 R CB -0.391 29.973 30.300 0.105 0.000 0.884 64 R HN 0.435 nan 8.270 nan 0.000 0.447 65 Y N 1.045 121.391 120.300 0.077 0.000 2.200 65 Y HA -0.125 4.436 4.550 0.018 0.000 0.290 65 Y C 1.962 177.938 175.900 0.126 0.000 1.137 65 Y CA 1.233 59.385 58.100 0.087 0.000 1.163 65 Y CB -0.084 38.431 38.460 0.092 0.000 0.988 65 Y HN -0.103 nan 8.280 nan 0.000 0.518 66 M N 0.147 119.794 119.600 0.078 0.000 2.117 66 M HA -0.180 4.326 4.480 0.044 0.000 0.262 66 M C 2.376 178.794 176.300 0.197 0.000 1.065 66 M CA 1.649 56.993 55.300 0.074 0.000 1.114 66 M CB -1.240 31.384 32.600 0.041 0.000 1.361 66 M HN 0.280 nan 8.290 nan 0.000 0.408 67 R N 0.113 120.691 120.500 0.130 0.000 2.062 67 R HA -0.196 4.171 4.340 0.044 0.000 0.231 67 R C 2.137 178.505 176.300 0.114 0.000 1.136 67 R CA 1.843 58.011 56.100 0.113 0.000 0.948 67 R CB -0.122 30.226 30.300 0.080 0.000 0.845 67 R HN 0.199 nan 8.270 nan 0.000 0.430 68 E N 0.356 120.624 120.200 0.113 0.000 2.077 68 E HA -0.121 4.256 4.350 0.044 0.000 0.193 68 E C 1.634 178.260 176.600 0.044 0.000 0.989 68 E CA 1.692 58.148 56.400 0.093 0.000 0.800 68 E CB -0.204 29.572 29.700 0.127 0.000 0.746 68 E HN 0.446 nan 8.360 nan 0.000 0.452 69 A N -0.518 122.295 122.820 -0.012 0.000 1.972 69 A HA -0.152 4.194 4.320 0.044 0.000 0.219 69 A C 1.329 178.653 177.584 -0.435 0.000 1.169 69 A CA 1.782 53.677 52.037 -0.237 0.000 0.635 69 A CB -0.668 18.041 19.000 -0.486 0.000 0.810 69 A HN 0.426 nan 8.150 nan 0.000 0.446 70 H N -1.663 117.378 119.070 -0.048 0.000 2.652 70 H HA 0.209 4.800 4.556 0.058 0.000 0.274 70 H C 1.601 176.907 175.328 -0.036 0.000 1.021 70 H CA 0.522 56.528 56.048 -0.070 0.000 1.187 70 H CB 0.324 30.039 29.762 -0.077 0.000 1.505 70 H HN 0.511 nan 8.280 nan 0.000 0.530 71 K N 1.488 121.926 120.400 0.063 0.000 2.063 71 K HA -0.180 4.167 4.320 0.044 0.000 0.208 71 K C 1.271 177.909 176.600 0.064 0.000 1.048 71 K CA 1.631 57.956 56.287 0.064 0.000 0.928 71 K CB 0.173 32.705 32.500 0.053 0.000 0.713 71 K HN 0.389 nan 8.250 nan 0.000 0.442 72 E N 0.585 120.816 120.200 0.051 0.000 2.150 72 E HA -0.157 4.219 4.350 0.044 0.000 0.193 72 E C 2.069 178.768 176.600 0.166 0.000 0.985 72 E CA 0.919 57.373 56.400 0.090 0.000 0.814 72 E CB -0.030 29.718 29.700 0.081 0.000 0.752 72 E HN 0.341 nan 8.360 nan 0.000 0.466 73 L N 0.452 121.727 121.223 0.086 0.000 2.046 73 L HA -0.168 4.198 4.340 0.044 0.000 0.208 73 L C 2.471 179.450 176.870 0.181 0.000 1.077 73 L CA 0.795 55.691 54.840 0.093 0.000 0.747 73 L CB -0.511 41.488 42.059 -0.100 0.000 0.896 73 L HN 0.055 nan 8.230 nan 0.000 0.432 74 V N -0.119 119.863 119.914 0.114 0.000 2.358 74 V HA -0.241 3.906 4.120 0.044 0.000 0.246 74 V C 2.314 178.480 176.094 0.120 0.000 1.047 74 V CA 1.763 64.129 62.300 0.109 0.000 1.035 74 V CB -0.368 31.501 31.823 0.076 0.000 0.658 74 V HN 0.449 nan 8.190 nan 0.000 0.452 75 E N -0.239 120.026 120.200 0.109 0.000 2.170 75 E HA -0.071 4.306 4.350 0.044 0.000 0.191 75 E C 1.581 178.230 176.600 0.081 0.000 0.981 75 E CA 1.191 57.642 56.400 0.084 0.000 0.830 75 E CB 0.001 29.740 29.700 0.065 0.000 0.775 75 E HN 0.719 nan 8.360 nan 0.000 0.470 76 N N -1.223 117.545 118.700 0.114 0.000 2.317 76 N HA 0.083 4.849 4.740 0.044 0.000 0.199 76 N C 1.029 176.527 175.510 -0.019 0.000 1.145 76 N CA 0.010 53.084 53.050 0.040 0.000 0.882 76 N CB 0.602 39.096 38.487 0.012 0.000 1.113 76 N HN 0.076 nan 8.380 nan 0.000 0.486 77 H N -0.266 118.849 119.070 0.075 0.000 2.652 77 H HA 0.230 4.813 4.556 0.045 0.000 0.274 77 H C 0.781 176.205 175.328 0.159 0.000 1.021 77 H CA 0.435 56.535 56.048 0.086 0.000 1.187 77 H CB 1.005 30.828 29.762 0.103 0.000 1.505 77 H HN 0.240 nan 8.280 nan 0.000 0.530 78 G N 2.107 111.065 108.800 0.263 0.000 2.221 78 G HA2 -0.284 3.703 3.960 0.044 0.000 0.265 78 G HA3 -0.284 3.703 3.960 0.044 0.000 0.265 78 G C 0.070 175.172 174.900 0.338 0.000 1.041 78 G CA 0.191 45.441 45.100 0.249 0.000 0.807 78 G HN 0.280 nan 8.290 nan 0.000 0.502 79 L N 1.122 122.533 121.223 0.312 0.000 2.513 79 L HA 0.527 4.893 4.340 0.044 0.000 0.272 79 L C 0.351 177.357 176.870 0.227 0.000 1.187 79 L CA 0.378 55.293 54.840 0.125 0.000 0.895 79 L CB 0.287 42.261 42.059 -0.141 0.000 1.147 79 L HN 0.705 nan 8.230 nan 0.000 0.483 80 N N 2.160 121.128 118.700 0.448 0.000 2.972 80 N HA 0.457 5.223 4.740 0.044 0.000 0.262 80 N C 0.635 176.237 175.510 0.153 0.000 1.478 80 N CA -0.341 52.851 53.050 0.237 0.000 0.841 80 N CB 0.396 38.999 38.487 0.193 0.000 1.512 80 N HN 0.357 nan 8.380 nan 0.000 0.548 81 G N -0.119 108.713 108.800 0.053 0.000 2.505 81 G HA2 -0.370 3.617 3.960 0.044 0.000 0.220 81 G HA3 -0.370 3.617 3.960 0.044 0.000 0.220 81 G C 1.011 175.937 174.900 0.044 0.000 1.145 81 G CA 1.427 46.545 45.100 0.030 0.000 0.761 81 G HN 0.791 nan 8.290 nan 0.000 0.571 82 E N -0.134 120.028 120.200 -0.063 0.000 2.058 82 E HA -0.199 4.178 4.350 0.044 0.000 0.194 82 E C 2.211 178.732 176.600 -0.132 0.000 0.997 82 E CA 1.471 57.791 56.400 -0.133 0.000 0.801 82 E CB -0.130 29.417 29.700 -0.255 0.000 0.746 82 E HN 0.764 nan 8.360 nan 0.000 0.450 83 H N -1.282 117.839 119.070 0.086 0.000 2.321 83 H HA -0.112 4.471 4.556 0.046 0.000 0.300 83 H C 1.781 177.096 175.328 -0.023 0.000 1.087 83 H CA 1.492 57.550 56.048 0.017 0.000 1.319 83 H CB -0.289 29.401 29.762 -0.121 0.000 1.379 83 H HN 0.186 nan 8.280 nan 0.000 0.501 84 F N 1.910 121.849 119.950 -0.019 0.000 2.095 84 F HA -0.234 4.319 4.527 0.043 0.000 0.298 84 F C 1.675 177.477 175.800 0.003 0.000 1.104 84 F CA 1.604 59.581 58.000 -0.039 0.000 1.232 84 F CB -0.166 38.813 39.000 -0.034 0.000 0.987 84 F HN 0.071 nan 8.300 nan 0.000 0.475 85 D N 0.284 120.858 120.400 0.291 0.000 2.144 85 D HA -0.150 4.517 4.640 0.044 0.000 0.199 85 D C 2.366 178.709 176.300 0.073 0.000 0.984 85 D CA 1.394 55.510 54.000 0.194 0.000 0.834 85 D CB -0.711 40.172 40.800 0.137 0.000 0.955 85 D HN 0.377 nan 8.370 nan 0.000 0.465 86 A N 0.494 123.339 122.820 0.042 0.000 1.933 86 A HA -0.137 4.209 4.320 0.044 0.000 0.218 86 A C 2.495 180.072 177.584 -0.011 0.000 1.175 86 A CA 1.145 53.200 52.037 0.029 0.000 0.628 86 A CB -0.633 18.402 19.000 0.059 0.000 0.814 86 A HN 0.155 nan 8.150 nan 0.000 0.444 87 V N -0.271 119.573 119.914 -0.118 0.000 2.307 87 V HA -0.216 3.931 4.120 0.044 0.000 0.245 87 V C 3.061 179.029 176.094 -0.211 0.000 1.045 87 V CA 1.857 64.008 62.300 -0.249 0.000 1.024 87 V CB -1.236 30.198 31.823 -0.649 0.000 0.651 87 V HN 0.609 nan 8.190 nan 0.000 0.449 88 A N -0.118 122.623 122.820 -0.131 0.000 1.908 88 A HA -0.293 4.053 4.320 0.044 0.000 0.218 88 A C 2.318 179.930 177.584 0.048 0.000 1.181 88 A CA 2.069 54.175 52.037 0.115 0.000 0.627 88 A CB -0.575 18.561 19.000 0.226 0.000 0.818 88 A HN 0.656 nan 8.150 nan 0.000 0.445 89 E N -0.312 119.910 120.200 0.037 0.000 2.110 89 E HA -0.258 4.119 4.350 0.044 0.000 0.193 89 E C 1.124 177.738 176.600 0.023 0.000 0.988 89 E CA 1.461 57.878 56.400 0.028 0.000 0.804 89 E CB -0.220 29.500 29.700 0.034 0.000 0.745 89 E HN 0.524 nan 8.360 nan 0.000 0.458 90 D N 0.657 121.086 120.400 0.048 0.000 2.117 90 D HA -0.147 4.519 4.640 0.044 0.000 0.198 90 D C 1.985 178.306 176.300 0.035 0.000 0.982 90 D CA 0.629 54.692 54.000 0.105 0.000 0.828 90 D CB -0.291 40.638 40.800 0.214 0.000 0.967 90 D HN 0.210 nan 8.370 nan 0.000 0.464 91 L N 0.645 121.764 121.223 -0.173 0.000 2.017 91 L HA -0.106 4.261 4.340 0.044 0.000 0.208 91 L C 2.063 178.800 176.870 -0.222 0.000 1.073 91 L CA 1.499 56.004 54.840 -0.560 0.000 0.745 91 L CB -0.585 41.127 42.059 -0.577 0.000 0.894 91 L HN 0.022 nan 8.230 nan 0.000 0.432 92 L N -0.821 120.337 121.223 -0.109 0.000 2.156 92 L HA -0.083 4.284 4.340 0.044 0.000 0.208 92 L C 2.630 179.479 176.870 -0.034 0.000 1.095 92 L CA 0.882 55.682 54.840 -0.067 0.000 0.770 92 L CB -1.014 41.018 42.059 -0.045 0.000 0.914 92 L HN 0.349 nan 8.230 nan 0.000 0.439 93 A N -0.171 122.639 122.820 -0.016 0.000 1.930 93 A HA -0.163 4.184 4.320 0.044 0.000 0.217 93 A C 2.393 179.986 177.584 0.015 0.000 1.175 93 A CA 2.150 54.191 52.037 0.007 0.000 0.627 93 A CB -0.798 18.215 19.000 0.021 0.000 0.815 93 A HN 0.326 nan 8.150 nan 0.000 0.443 94 T N 0.645 115.208 114.554 0.016 0.000 2.674 94 T HA -0.113 4.263 4.350 0.044 0.000 0.265 94 T C 1.798 176.517 174.700 0.032 0.000 1.039 94 T CA 1.613 63.737 62.100 0.040 0.000 1.150 94 T CB -0.434 68.476 68.868 0.069 0.000 0.864 94 T HN 0.383 nan 8.240 nan 0.000 0.427 95 L N 0.711 121.943 121.223 0.014 0.000 2.131 95 L HA -0.102 4.264 4.340 0.044 0.000 0.210 95 L C 2.598 179.486 176.870 0.030 0.000 1.092 95 L CA 1.331 56.196 54.840 0.041 0.000 0.759 95 L CB -0.472 41.615 42.059 0.048 0.000 0.903 95 L HN 0.241 nan 8.230 nan 0.000 0.435 96 K N 0.886 121.295 120.400 0.015 0.000 2.057 96 K HA -0.234 4.112 4.320 0.044 0.000 0.206 96 K C 2.081 178.692 176.600 0.017 0.000 1.050 96 K CA 1.616 57.910 56.287 0.012 0.000 0.935 96 K CB -0.060 32.443 32.500 0.005 0.000 0.715 96 K HN 0.371 nan 8.250 nan 0.000 0.439 97 E N 0.953 121.166 120.200 0.021 0.000 2.338 97 E HA -0.170 4.206 4.350 0.044 0.000 0.197 97 E C 1.367 177.982 176.600 0.025 0.000 1.007 97 E CA 1.002 57.416 56.400 0.023 0.000 0.849 97 E CB -0.171 29.545 29.700 0.026 0.000 0.774 97 E HN 0.582 nan 8.360 nan 0.000 0.506 98 M N -2.002 117.615 119.600 0.029 0.000 2.549 98 M HA 0.445 4.951 4.480 0.044 0.000 0.273 98 M C 1.009 177.323 176.300 0.023 0.000 1.213 98 M CA 0.418 55.734 55.300 0.027 0.000 0.976 98 M CB 0.636 33.256 32.600 0.033 0.000 1.457 98 M HN 0.051 nan 8.290 nan 0.000 0.485 99 G N 1.335 110.147 108.800 0.020 0.000 2.179 99 G HA2 -0.203 3.784 3.960 0.044 0.000 0.257 99 G HA3 -0.203 3.784 3.960 0.044 0.000 0.257 99 G C -0.042 174.870 174.900 0.019 0.000 1.010 99 G CA 0.138 45.248 45.100 0.016 0.000 0.736 99 G HN 0.463 nan 8.290 nan 0.000 0.513 100 V N 1.441 121.373 119.914 0.030 0.000 2.585 100 V HA 0.239 4.386 4.120 0.044 0.000 0.296 100 V C -0.982 175.127 176.094 0.024 0.000 1.035 100 V CA -0.844 61.481 62.300 0.041 0.000 1.084 100 V CB 0.771 32.641 31.823 0.079 0.000 0.953 100 V HN 0.195 nan 8.190 nan 0.000 0.483 101 P HA -0.017 nan 4.420 nan 0.000 0.263 101 P C 0.619 177.918 177.300 -0.001 0.000 1.175 101 P CA 0.221 63.326 63.100 0.008 0.000 0.761 101 P CB 0.580 32.286 31.700 0.009 0.000 0.794 102 E N 2.308 122.504 120.200 -0.006 0.000 2.204 102 E HA -0.189 4.187 4.350 0.044 0.000 0.194 102 E C 1.281 177.867 176.600 -0.023 0.000 0.989 102 E CA 1.390 57.782 56.400 -0.014 0.000 0.824 102 E CB -0.341 29.352 29.700 -0.011 0.000 0.756 102 E HN 0.520 nan 8.360 nan 0.000 0.477 103 D N -0.261 120.128 120.400 -0.020 0.000 2.149 103 D HA -0.162 4.504 4.640 0.044 0.000 0.201 103 D C 1.949 178.226 176.300 -0.038 0.000 0.972 103 D CA 0.621 54.605 54.000 -0.026 0.000 0.835 103 D CB -0.340 40.449 40.800 -0.018 0.000 0.966 103 D HN 0.287 nan 8.370 nan 0.000 0.476 104 L N 0.491 121.696 121.223 -0.030 0.000 2.109 104 L HA -0.039 4.327 4.340 0.044 0.000 0.207 104 L C 2.842 179.650 176.870 -0.104 0.000 1.086 104 L CA 0.618 55.431 54.840 -0.045 0.000 0.760 104 L CB -0.392 41.673 42.059 0.010 0.000 0.910 104 L HN -0.051 nan 8.230 nan 0.000 0.437 105 I N 0.438 120.959 120.570 -0.081 0.000 2.335 105 I HA -0.289 3.908 4.170 0.044 0.000 0.251 105 I C 2.757 178.801 176.117 -0.121 0.000 1.129 105 I CA 1.258 62.492 61.300 -0.110 0.000 1.402 105 I CB -0.435 37.530 38.000 -0.060 0.000 1.069 105 I HN 0.212 nan 8.210 nan 0.000 0.424 106 A N -0.030 122.736 122.820 -0.089 0.000 1.970 106 A HA -0.161 4.185 4.320 0.044 0.000 0.216 106 A C 2.272 179.796 177.584 -0.100 0.000 1.170 106 A CA 1.082 53.073 52.037 -0.077 0.000 0.645 106 A CB -0.415 18.554 19.000 -0.051 0.000 0.816 106 A HN 0.378 nan 8.150 nan 0.000 0.447 107 E N -0.304 119.826 120.200 -0.118 0.000 2.058 107 E HA -0.174 4.203 4.350 0.044 0.000 0.194 107 E C 2.084 178.554 176.600 -0.217 0.000 0.997 107 E CA 1.763 58.078 56.400 -0.141 0.000 0.801 107 E CB -0.197 29.423 29.700 -0.133 0.000 0.746 107 E HN 0.521 nan 8.360 nan 0.000 0.450 108 V N -0.334 119.388 119.914 -0.320 0.000 2.667 108 V HA -0.076 4.070 4.120 0.044 0.000 0.252 108 V C 2.065 177.997 176.094 -0.270 0.000 1.065 108 V CA 1.744 63.782 62.300 -0.437 0.000 1.083 108 V CB -0.201 31.132 31.823 -0.818 0.000 0.692 108 V HN 0.276 nan 8.190 nan 0.000 0.468 109 A N 0.480 123.194 122.820 -0.176 0.000 1.978 109 A HA 0.024 4.370 4.320 0.044 0.000 0.220 109 A C 2.489 180.034 177.584 -0.064 0.000 1.170 109 A CA 2.277 54.261 52.037 -0.090 0.000 0.636 109 A CB -1.005 17.960 19.000 -0.058 0.000 0.810 109 A HN 1.038 nan 8.150 nan 0.000 0.448 110 A N -0.757 122.009 122.820 -0.090 0.000 1.929 110 A HA 0.109 4.455 4.320 0.044 0.000 0.216 110 A C 2.192 179.733 177.584 -0.073 0.000 1.176 110 A CA 1.570 53.568 52.037 -0.065 0.000 0.628 110 A CB -0.677 18.282 19.000 -0.070 0.000 0.816 110 A HN 0.354 nan 8.150 nan 0.000 0.444 111 V N -0.119 119.706 119.914 -0.149 0.000 2.323 111 V HA -0.167 3.980 4.120 0.044 0.000 0.244 111 V C 3.048 179.039 176.094 -0.171 0.000 1.041 111 V CA 1.681 63.846 62.300 -0.225 0.000 1.025 111 V CB -1.284 30.304 31.823 -0.392 0.000 0.656 111 V HN 0.575 nan 8.190 nan 0.000 0.451 112 A N 0.743 123.477 122.820 -0.144 0.000 1.892 112 A HA -0.141 4.206 4.320 0.044 0.000 0.218 112 A C 2.156 179.928 177.584 0.313 0.000 1.188 112 A CA 2.095 54.153 52.037 0.034 0.000 0.631 112 A CB -1.046 17.982 19.000 0.046 0.000 0.822 112 A HN 0.592 nan 8.150 nan 0.000 0.447 113 G N -1.084 107.846 108.800 0.217 0.000 3.314 113 G HA2 0.441 4.427 3.960 0.044 0.000 0.238 113 G HA3 0.441 4.427 3.960 0.044 0.000 0.238 113 G C 0.484 175.473 174.900 0.149 0.000 1.184 113 G CA 0.485 45.739 45.100 0.256 0.000 0.806 113 G HN 0.776 nan 8.290 nan 0.000 0.536 114 A N 1.530 124.435 122.820 0.142 0.000 2.520 114 A HA 0.454 4.800 4.320 0.044 0.000 0.245 114 A C -0.166 177.443 177.584 0.043 0.000 1.072 114 A CA -0.711 51.374 52.037 0.080 0.000 0.761 114 A CB 0.861 19.912 19.000 0.085 0.000 1.004 114 A HN 0.191 nan 8.150 nan 0.000 0.499 115 P HA -0.143 nan 4.420 nan 0.000 0.215 115 P C 1.493 178.754 177.300 -0.065 0.000 1.157 115 P CA 1.938 65.003 63.100 -0.059 0.000 0.859 115 P CB 0.061 31.737 31.700 -0.040 0.000 0.786 116 A N 0.610 123.419 122.820 -0.018 0.000 1.902 116 A HA -0.031 4.315 4.320 0.044 0.000 0.217 116 A C 2.502 180.077 177.584 -0.016 0.000 1.181 116 A CA 2.180 54.209 52.037 -0.013 0.000 0.623 116 A CB -1.549 17.460 19.000 0.015 0.000 0.818 116 A HN 0.228 nan 8.150 nan 0.000 0.443 117 A N -0.218 122.616 122.820 0.024 0.000 1.930 117 A HA -0.147 4.199 4.320 0.044 0.000 0.217 117 A C 2.103 179.640 177.584 -0.079 0.000 1.175 117 A CA 1.979 54.027 52.037 0.018 0.000 0.627 117 A CB -0.437 18.622 19.000 0.098 0.000 0.815 117 A HN 0.573 nan 8.150 nan 0.000 0.443 118 K N -0.209 120.057 120.400 -0.223 0.000 2.032 118 K HA -0.173 4.174 4.320 0.044 0.000 0.209 118 K C 2.239 178.594 176.600 -0.410 0.000 1.048 118 K CA 1.537 57.408 56.287 -0.693 0.000 0.927 118 K CB -0.197 31.766 32.500 -0.895 0.000 0.712 118 K HN 0.455 nan 8.250 nan 0.000 0.441 119 R N 0.523 120.883 120.500 -0.233 0.000 2.105 119 R HA -0.131 4.235 4.340 0.044 0.000 0.239 119 R C 1.933 178.179 176.300 -0.090 0.000 1.135 119 R CA 1.680 57.698 56.100 -0.138 0.000 0.967 119 R CB -0.284 29.966 30.300 -0.083 0.000 0.861 119 R HN 0.363 nan 8.270 nan 0.000 0.442 120 D N 0.201 120.560 120.400 -0.068 0.000 2.084 120 D HA -0.103 4.563 4.640 0.044 0.000 0.196 120 D C 2.091 178.375 176.300 -0.027 0.000 0.985 120 D CA 1.053 55.039 54.000 -0.023 0.000 0.826 120 D CB -0.342 40.461 40.800 0.005 0.000 0.978 120 D HN -0.028 nan 8.370 nan 0.000 0.456 121 V N 1.504 121.371 119.914 -0.078 0.000 2.282 121 V HA -0.227 3.919 4.120 0.044 0.000 0.249 121 V C 2.478 178.518 176.094 -0.090 0.000 1.057 121 V CA 1.305 63.502 62.300 -0.172 0.000 1.032 121 V CB -0.480 31.229 31.823 -0.190 0.000 0.645 121 V HN 0.220 nan 8.190 nan 0.000 0.447 122 L N -0.204 120.966 121.223 -0.088 0.000 2.610 122 L HA 0.084 4.450 4.340 0.044 0.000 0.232 122 L C 0.813 177.674 176.870 -0.016 0.000 1.149 122 L CA 0.483 55.293 54.840 -0.051 0.000 0.872 122 L CB -0.945 41.058 42.059 -0.093 0.000 0.992 122 L HN 0.549 nan 8.230 nan 0.000 0.447 123 N N 0.917 119.613 118.700 -0.007 0.000 2.740 123 N HA -0.203 4.564 4.740 0.044 0.000 0.248 123 N C 0.049 175.561 175.510 0.003 0.000 1.062 123 N CA 0.231 53.289 53.050 0.013 0.000 0.704 123 N CB -0.592 37.916 38.487 0.035 0.000 0.968 123 N HN 0.581 nan 8.380 nan 0.000 0.547 124 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 124 Q HA 0.000 4.367 4.340 0.044 0.000 0.214 124 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 124 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481