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 1l89_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTARTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.813 176.300 -0.811 0.000 1.140 1 M CA 0.000 54.828 55.300 -0.787 0.000 0.988 1 M CB 0.000 31.714 32.600 -1.477 0.000 1.302 2 N N 2.895 121.233 118.700 -0.604 0.000 2.697 2 N HA 0.564 5.304 4.740 -0.001 0.000 0.272 2 N C 0.139 175.521 175.510 -0.213 0.000 1.381 2 N CA -0.850 52.039 53.050 -0.268 0.000 0.797 2 N CB 0.497 38.965 38.487 -0.032 0.000 1.523 2 N HN 0.595 nan 8.380 nan 0.000 0.518 3 I N -0.276 120.296 120.570 0.004 0.000 2.151 3 I HA -0.137 4.033 4.170 -0.001 0.000 0.243 3 I C 1.178 177.191 176.117 -0.173 0.000 1.080 3 I CA 1.561 62.821 61.300 -0.068 0.000 1.339 3 I CB -0.501 37.432 38.000 -0.111 0.000 1.039 3 I HN 0.606 nan 8.210 nan 0.000 0.409 4 F N 1.065 120.934 119.950 -0.136 0.000 2.075 4 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 4 F C 2.529 178.358 175.800 0.048 0.000 1.113 4 F CA 2.030 59.969 58.000 -0.102 0.000 1.218 4 F CB -0.988 37.922 39.000 -0.151 0.000 0.984 4 F HN 0.137 nan 8.300 nan 0.000 0.472 5 E N -0.278 119.999 120.200 0.129 0.000 2.153 5 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 5 E C 2.190 178.752 176.600 -0.063 0.000 0.988 5 E CA 1.172 57.582 56.400 0.018 0.000 0.811 5 E CB -0.307 29.330 29.700 -0.105 0.000 0.746 5 E HN 0.434 nan 8.360 nan 0.000 0.466 6 M N 0.536 120.021 119.600 -0.192 0.000 2.132 6 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 6 M C 1.969 178.216 176.300 -0.089 0.000 1.065 6 M CA 1.394 56.496 55.300 -0.330 0.000 1.122 6 M CB 0.111 32.468 32.600 -0.404 0.000 1.365 6 M HN 0.140 nan 8.290 nan 0.000 0.411 7 L N -0.444 120.758 121.223 -0.036 0.000 2.109 7 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 7 L C 2.575 179.423 176.870 -0.037 0.000 1.086 7 L CA 0.954 55.769 54.840 -0.042 0.000 0.760 7 L CB -0.526 41.429 42.059 -0.173 0.000 0.910 7 L HN 0.297 nan 8.230 nan 0.000 0.437 8 R N 0.734 121.248 120.500 0.023 0.000 2.120 8 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 8 R C 1.993 178.282 176.300 -0.018 0.000 1.123 8 R CA 1.515 57.569 56.100 -0.076 0.000 0.975 8 R CB -0.381 29.930 30.300 0.017 0.000 0.866 8 R HN 0.293 nan 8.270 nan 0.000 0.446 9 I N 0.196 120.796 120.570 0.050 0.000 2.286 9 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 9 I C 1.388 177.564 176.117 0.099 0.000 1.104 9 I CA 1.279 62.636 61.300 0.095 0.000 1.397 9 I CB -0.220 37.903 38.000 0.204 0.000 1.072 9 I HN 0.175 nan 8.210 nan 0.000 0.417 10 D N 0.428 120.912 120.400 0.140 0.000 2.183 10 D HA -0.120 4.520 4.640 -0.001 0.000 0.203 10 D C 1.987 178.338 176.300 0.086 0.000 0.969 10 D CA 1.069 55.150 54.000 0.134 0.000 0.842 10 D CB 0.049 40.966 40.800 0.194 0.000 0.957 10 D HN 0.362 nan 8.370 nan 0.000 0.484 11 E N -0.278 119.950 120.200 0.046 0.000 2.413 11 E HA 0.258 4.608 4.350 -0.001 0.000 0.203 11 E C 1.335 177.944 176.600 0.014 0.000 0.957 11 E CA 0.453 56.892 56.400 0.066 0.000 0.950 11 E CB 1.147 30.897 29.700 0.083 0.000 0.957 11 E HN 0.164 nan 8.360 nan 0.000 0.497 12 G N 1.757 110.535 108.800 -0.037 0.000 2.725 12 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.220 12 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.220 12 G C -1.036 173.812 174.900 -0.087 0.000 1.357 12 G CA -0.182 44.879 45.100 -0.066 0.000 0.866 12 G HN 0.163 nan 8.290 nan 0.000 0.548 13 L N -0.172 121.000 121.223 -0.085 0.000 2.409 13 L HA 0.903 5.243 4.340 -0.001 0.000 0.272 13 L C -0.135 176.698 176.870 -0.062 0.000 0.980 13 L CA -0.713 54.089 54.840 -0.064 0.000 0.826 13 L CB 1.774 43.799 42.059 -0.057 0.000 1.268 13 L HN 0.790 nan 8.230 nan 0.000 0.407 14 R N 5.703 126.196 120.500 -0.013 0.000 2.514 14 R HA 0.429 4.769 4.340 -0.001 0.000 0.296 14 R C -0.118 176.234 176.300 0.087 0.000 1.012 14 R CA -0.629 55.464 56.100 -0.012 0.000 0.897 14 R CB 1.784 31.985 30.300 -0.165 0.000 1.184 14 R HN 0.759 nan 8.270 nan 0.000 0.440 15 L N 1.575 122.834 121.223 0.059 0.000 2.599 15 L HA 0.125 4.464 4.340 -0.001 0.000 0.230 15 L C 0.491 177.417 176.870 0.094 0.000 1.141 15 L CA 0.636 55.519 54.840 0.071 0.000 0.877 15 L CB -0.295 41.789 42.059 0.042 0.000 1.009 15 L HN 0.329 nan 8.230 nan 0.000 0.447 16 K N 0.600 121.078 120.400 0.130 0.000 2.464 16 K HA 0.433 4.752 4.320 -0.001 0.000 0.253 16 K C -0.259 176.474 176.600 0.222 0.000 0.933 16 K CA -0.649 55.719 56.287 0.136 0.000 0.801 16 K CB 1.750 34.309 32.500 0.098 0.000 1.271 16 K HN -0.118 nan 8.250 nan 0.000 0.430 17 I N 4.773 125.452 120.570 0.182 0.000 2.948 17 I HA -0.040 4.130 4.170 -0.001 0.000 0.303 17 I C -0.029 176.270 176.117 0.304 0.000 1.224 17 I CA 0.620 62.042 61.300 0.203 0.000 1.442 17 I CB -0.400 37.682 38.000 0.137 0.000 1.328 17 I HN 0.728 nan 8.210 nan 0.000 0.578 18 Y N 3.638 124.041 120.300 0.172 0.000 2.744 18 Y HA 0.637 5.187 4.550 -0.001 0.000 0.330 18 Y C -1.374 174.570 175.900 0.074 0.000 1.263 18 Y CA -1.556 56.612 58.100 0.113 0.000 1.065 18 Y CB 1.018 39.513 38.460 0.060 0.000 1.306 18 Y HN 0.273 nan 8.280 nan 0.000 0.459 19 K N 1.581 122.035 120.400 0.090 0.000 2.207 19 K HA 0.297 4.617 4.320 -0.001 0.000 0.255 19 K C -1.219 175.396 176.600 0.025 0.000 0.941 19 K CA -0.856 55.341 56.287 -0.150 0.000 0.825 19 K CB 1.722 34.097 32.500 -0.209 0.000 1.119 19 K HN 0.851 nan 8.250 nan 0.000 0.430 20 D N 0.144 120.477 120.400 -0.113 0.000 2.447 20 D HA 0.026 4.666 4.640 -0.001 0.000 0.265 20 D C 0.688 176.981 176.300 -0.011 0.000 1.250 20 D CA -0.246 53.773 54.000 0.032 0.000 1.046 20 D CB 0.291 41.108 40.800 0.028 0.000 1.095 20 D HN 0.368 nan 8.370 nan 0.000 0.555 21 T N -0.741 113.828 114.554 0.025 0.000 2.881 21 T HA -0.109 4.241 4.350 -0.001 0.000 0.270 21 T C 1.160 175.808 174.700 -0.086 0.000 1.068 21 T CA 1.113 63.206 62.100 -0.012 0.000 1.131 21 T CB -0.133 68.749 68.868 0.024 0.000 0.871 21 T HN 0.414 nan 8.240 nan 0.000 0.479 22 E N 0.077 120.184 120.200 -0.155 0.000 2.385 22 E HA 0.179 4.529 4.350 -0.001 0.000 0.194 22 E C 1.735 177.979 176.600 -0.594 0.000 1.013 22 E CA 0.570 56.784 56.400 -0.310 0.000 0.866 22 E CB 0.168 29.708 29.700 -0.266 0.000 0.832 22 E HN 0.600 nan 8.360 nan 0.000 0.500 23 G N 0.719 109.200 108.800 -0.531 0.000 2.168 23 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.197 23 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.197 23 G C -0.281 174.255 174.900 -0.607 0.000 0.997 23 G CA -0.181 44.607 45.100 -0.520 0.000 0.658 23 G HN 0.123 nan 8.290 nan 0.000 0.513 24 Y N -0.226 119.957 120.300 -0.194 0.000 2.301 24 Y HA 0.630 5.179 4.550 -0.001 0.000 0.325 24 Y C 0.745 176.468 175.900 -0.294 0.000 1.203 24 Y CA -1.603 56.364 58.100 -0.221 0.000 1.255 24 Y CB 0.415 38.810 38.460 -0.109 0.000 1.232 24 Y HN 0.131 nan 8.280 nan 0.000 0.501 25 Y N 1.535 121.864 120.300 0.049 0.000 2.677 25 Y HA 0.173 4.723 4.550 -0.001 0.000 0.335 25 Y C 0.512 176.311 175.900 -0.168 0.000 1.162 25 Y CA 0.216 58.270 58.100 -0.076 0.000 1.483 25 Y CB -0.172 38.273 38.460 -0.026 0.000 1.209 25 Y HN 0.548 nan 8.280 nan 0.000 0.528 26 T N 4.907 119.311 114.554 -0.250 0.000 2.916 26 T HA 0.710 5.060 4.350 -0.001 0.000 0.292 26 T C -0.891 173.601 174.700 -0.348 0.000 1.064 26 T CA -0.732 61.129 62.100 -0.398 0.000 1.011 26 T CB 2.004 70.439 68.868 -0.721 0.000 1.152 26 T HN 0.499 nan 8.240 nan 0.000 0.510 27 I N -0.549 120.009 120.570 -0.020 0.000 3.195 27 I HA 0.552 4.722 4.170 -0.001 0.000 0.313 27 I C 0.968 177.264 176.117 0.300 0.000 1.237 27 I CA -0.038 61.384 61.300 0.204 0.000 0.963 27 I CB 1.653 39.756 38.000 0.172 0.000 1.278 27 I HN 0.842 nan 8.210 nan 0.000 0.460 28 G N 3.911 112.865 108.800 0.256 0.000 2.660 28 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.321 28 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.321 28 G C 0.067 175.053 174.900 0.143 0.000 1.246 28 G CA 0.784 45.982 45.100 0.164 0.000 1.000 28 G HN 0.645 nan 8.290 nan 0.000 0.550 29 I N 2.438 123.053 120.570 0.075 0.000 2.325 29 I HA 0.497 4.666 4.170 -0.001 0.000 0.285 29 I C 1.347 177.572 176.117 0.181 0.000 1.128 29 I CA 0.835 62.100 61.300 -0.057 0.000 1.261 29 I CB 0.334 37.968 38.000 -0.611 0.000 1.529 29 I HN 1.601 nan 8.210 nan 0.000 0.557 30 G N 2.459 111.433 108.800 0.289 0.000 2.160 30 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.251 30 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.251 30 G C 0.201 175.256 174.900 0.258 0.000 1.008 30 G CA -0.071 45.247 45.100 0.362 0.000 0.724 30 G HN 0.702 nan 8.290 nan 0.000 0.514 31 H N -0.044 119.110 119.070 0.140 0.000 3.067 31 H HA 0.507 5.062 4.556 -0.001 0.000 0.265 31 H C 0.709 176.032 175.328 -0.009 0.000 1.234 31 H CA -0.844 55.233 56.048 0.049 0.000 1.452 31 H CB 0.180 29.992 29.762 0.084 0.000 1.527 31 H HN 0.348 nan 8.280 nan 0.000 0.486 32 L N 5.818 126.795 121.223 -0.410 0.000 2.562 32 L HA 0.012 4.352 4.340 -0.001 0.000 0.271 32 L C -0.049 176.582 176.870 -0.398 0.000 1.167 32 L CA 0.586 55.236 54.840 -0.317 0.000 0.917 32 L CB -0.017 41.895 42.059 -0.244 0.000 1.187 32 L HN 0.840 nan 8.230 nan 0.000 0.482 33 L N 3.267 124.379 121.223 -0.184 0.000 2.145 33 L HA 0.190 4.530 4.340 -0.001 0.000 0.201 33 L C 0.973 177.799 176.870 -0.073 0.000 1.075 33 L CA 0.994 55.775 54.840 -0.098 0.000 0.773 33 L CB -0.196 41.873 42.059 0.017 0.000 0.936 33 L HN 0.812 nan 8.230 nan 0.000 0.451 34 T N -1.990 112.549 114.554 -0.025 0.000 2.830 34 T HA 0.215 4.565 4.350 -0.001 0.000 0.322 34 T C -0.482 174.192 174.700 -0.044 0.000 1.501 34 T CA -0.682 61.396 62.100 -0.037 0.000 1.036 34 T CB 1.494 70.374 68.868 0.020 0.000 1.379 34 T HN 0.017 nan 8.240 nan 0.000 0.493 35 K N 1.105 121.401 120.400 -0.174 0.000 2.404 35 K HA 0.215 4.534 4.320 -0.001 0.000 0.194 35 K C 0.807 177.448 176.600 0.067 0.000 1.023 35 K CA -0.081 56.037 56.287 -0.280 0.000 1.094 35 K CB 0.400 32.528 32.500 -0.621 0.000 0.841 35 K HN 0.456 nan 8.250 nan 0.000 0.523 36 S N 1.715 117.470 115.700 0.091 0.000 2.545 36 S HA 0.165 4.635 4.470 -0.001 0.000 0.275 36 S C -1.882 172.858 174.600 0.233 0.000 1.299 36 S CA -1.473 56.802 58.200 0.124 0.000 1.048 36 S CB 0.932 64.168 63.200 0.061 0.000 0.938 36 S HN -0.127 nan 8.310 nan 0.000 0.496 37 P HA 0.009 nan 4.420 nan 0.000 0.228 37 P C 0.226 177.694 177.300 0.280 0.000 1.151 37 P CA 0.530 63.774 63.100 0.241 0.000 0.770 37 P CB -0.032 31.750 31.700 0.136 0.000 0.786 38 S N 0.003 115.793 115.700 0.149 0.000 2.474 38 S HA 0.141 4.610 4.470 -0.001 0.000 0.276 38 S C 1.039 175.536 174.600 -0.172 0.000 1.227 38 S CA -0.689 57.531 58.200 0.033 0.000 1.050 38 S CB 0.020 63.218 63.200 -0.004 0.000 0.939 38 S HN -0.084 nan 8.310 nan 0.000 0.490 39 L N 5.808 126.874 121.223 -0.261 0.000 2.362 39 L HA 0.039 4.379 4.340 -0.001 0.000 0.219 39 L C 1.698 178.360 176.870 -0.347 0.000 1.134 39 L CA 1.638 56.119 54.840 -0.598 0.000 0.807 39 L CB -0.372 41.491 42.059 -0.326 0.000 0.927 39 L HN 0.702 nan 8.230 nan 0.000 0.447 40 N N -0.372 118.217 118.700 -0.185 0.000 2.368 40 N HA 0.009 4.749 4.740 -0.001 0.000 0.176 40 N C 1.799 177.243 175.510 -0.110 0.000 1.021 40 N CA 1.015 53.993 53.050 -0.120 0.000 0.888 40 N CB 0.002 38.449 38.487 -0.065 0.000 0.995 40 N HN 0.483 nan 8.380 nan 0.000 0.437 41 A N 1.658 124.413 122.820 -0.107 0.000 1.898 41 A HA 0.033 4.352 4.320 -0.001 0.000 0.216 41 A C 2.432 179.956 177.584 -0.101 0.000 1.181 41 A CA 1.704 53.697 52.037 -0.074 0.000 0.620 41 A CB -0.724 18.252 19.000 -0.039 0.000 0.819 41 A HN 0.280 nan 8.150 nan 0.000 0.442 42 A N -0.079 122.626 122.820 -0.190 0.000 1.917 42 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 42 A C 2.106 179.611 177.584 -0.132 0.000 1.182 42 A CA 2.030 53.949 52.037 -0.198 0.000 0.633 42 A CB -0.495 18.237 19.000 -0.447 0.000 0.819 42 A HN 0.551 nan 8.150 nan 0.000 0.448 43 K N -0.615 119.697 120.400 -0.148 0.000 2.147 43 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 43 K C 2.422 178.994 176.600 -0.047 0.000 1.049 43 K CA 1.157 57.395 56.287 -0.082 0.000 0.936 43 K CB -0.163 32.291 32.500 -0.077 0.000 0.722 43 K HN 0.441 nan 8.250 nan 0.000 0.446 44 S N 0.796 116.466 115.700 -0.050 0.000 2.338 44 S HA -0.137 4.332 4.470 -0.001 0.000 0.218 44 S C 1.768 176.359 174.600 -0.015 0.000 1.032 44 S CA 1.140 59.322 58.200 -0.030 0.000 0.999 44 S CB -0.055 63.126 63.200 -0.031 0.000 0.905 44 S HN 0.202 nan 8.310 nan 0.000 0.439 45 E N 1.023 121.214 120.200 -0.015 0.000 2.070 45 E HA -0.149 4.201 4.350 -0.001 0.000 0.197 45 E C 2.097 178.713 176.600 0.027 0.000 1.004 45 E CA 0.895 57.298 56.400 0.006 0.000 0.805 45 E CB -0.805 28.895 29.700 0.000 0.000 0.744 45 E HN 0.413 nan 8.360 nan 0.000 0.451 46 L N 1.926 123.162 121.223 0.023 0.000 2.013 46 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 46 L C 1.520 178.405 176.870 0.026 0.000 1.073 46 L CA 2.041 56.904 54.840 0.039 0.000 0.753 46 L CB -0.545 41.531 42.059 0.028 0.000 0.890 46 L HN -0.020 nan 8.230 nan 0.000 0.432 47 D N -0.885 119.522 120.400 0.011 0.000 2.224 47 D HA -0.173 4.466 4.640 -0.001 0.000 0.205 47 D C 2.091 178.397 176.300 0.009 0.000 0.965 47 D CA 1.079 55.084 54.000 0.008 0.000 0.852 47 D CB 0.007 40.808 40.800 0.001 0.000 0.947 47 D HN 0.466 nan 8.370 nan 0.000 0.494 48 K N 1.133 121.539 120.400 0.011 0.000 2.025 48 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 48 K C 2.048 178.658 176.600 0.017 0.000 1.049 48 K CA 1.280 57.574 56.287 0.012 0.000 0.933 48 K CB -0.038 32.469 32.500 0.012 0.000 0.714 48 K HN -0.027 nan 8.250 nan 0.000 0.438 49 A N 1.190 124.028 122.820 0.029 0.000 1.908 49 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 49 A C 1.996 179.580 177.584 0.001 0.000 1.181 49 A CA 1.493 53.547 52.037 0.027 0.000 0.627 49 A CB -0.437 18.598 19.000 0.059 0.000 0.818 49 A HN 0.360 nan 8.150 nan 0.000 0.445 50 I N -1.685 118.887 120.570 0.003 0.000 2.852 50 I HA 0.119 4.288 4.170 -0.001 0.000 0.264 50 I C 1.854 177.972 176.117 0.002 0.000 1.179 50 I CA 1.236 62.536 61.300 -0.001 0.000 1.480 50 I CB -1.430 36.572 38.000 0.005 0.000 1.111 50 I HN 0.547 nan 8.210 nan 0.000 0.441 51 G N 2.571 111.373 108.800 0.005 0.000 2.132 51 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.228 51 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.228 51 G C 0.386 175.288 174.900 0.004 0.000 1.000 51 G CA 0.460 45.562 45.100 0.004 0.000 0.693 51 G HN 0.602 nan 8.290 nan 0.000 0.515 52 R N -1.907 118.596 120.500 0.005 0.000 2.733 52 R HA 0.547 4.886 4.340 -0.001 0.000 0.272 52 R C -0.988 175.314 176.300 0.004 0.000 1.029 52 R CA -0.901 55.202 56.100 0.004 0.000 0.888 52 R CB 0.295 30.598 30.300 0.005 0.000 1.251 52 R HN 0.031 nan 8.270 nan 0.000 0.464 53 N N 0.266 118.968 118.700 0.003 0.000 2.402 53 N HA 0.064 4.803 4.740 -0.001 0.000 0.252 53 N C 0.453 175.966 175.510 0.004 0.000 1.118 53 N CA 0.206 53.257 53.050 0.002 0.000 0.945 53 N CB 1.274 39.762 38.487 0.001 0.000 1.147 53 N HN 0.690 nan 8.380 nan 0.000 0.495 54 T N -0.012 114.545 114.554 0.005 0.000 3.023 54 T HA 0.097 4.446 4.350 -0.001 0.000 0.249 54 T C 0.816 175.521 174.700 0.009 0.000 1.050 54 T CA -0.108 61.998 62.100 0.009 0.000 1.088 54 T CB 0.031 68.907 68.868 0.014 0.000 0.946 54 T HN 0.490 nan 8.240 nan 0.000 0.480 55 N N 1.069 119.771 118.700 0.003 0.000 2.776 55 N HA -0.153 4.587 4.740 -0.001 0.000 0.249 55 N C 0.938 176.452 175.510 0.007 0.000 1.111 55 N CA 1.444 54.495 53.050 0.001 0.000 0.711 55 N CB -1.659 36.831 38.487 0.004 0.000 1.065 55 N HN 1.193 nan 8.380 nan 0.000 0.556 56 G N -2.632 106.172 108.800 0.008 0.000 2.155 56 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.257 56 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.257 56 G C -0.101 174.825 174.900 0.042 0.000 0.983 56 G CA 0.523 45.635 45.100 0.020 0.000 0.676 56 G HN 0.835 nan 8.290 nan 0.000 0.528 57 V N 1.595 121.530 119.914 0.036 0.000 2.588 57 V HA 0.777 4.897 4.120 -0.001 0.000 0.304 57 V C 0.429 176.546 176.094 0.038 0.000 1.042 57 V CA -0.389 61.936 62.300 0.042 0.000 0.877 57 V CB 1.810 33.654 31.823 0.034 0.000 0.996 57 V HN 0.703 nan 8.190 nan 0.000 0.425 58 I N 1.128 121.724 120.570 0.044 0.000 3.108 58 I HA 0.865 5.035 4.170 -0.001 0.000 0.312 58 I C 0.304 176.441 176.117 0.034 0.000 1.095 58 I CA -0.662 60.660 61.300 0.037 0.000 1.000 58 I CB 2.485 40.510 38.000 0.041 0.000 1.229 58 I HN 0.635 nan 8.210 nan 0.000 0.454 59 T N -0.741 113.829 114.554 0.027 0.000 2.816 59 T HA 0.278 4.628 4.350 -0.001 0.000 0.282 59 T C 0.790 175.507 174.700 0.029 0.000 0.993 59 T CA -0.289 61.825 62.100 0.024 0.000 0.994 59 T CB 1.606 70.486 68.868 0.019 0.000 1.025 59 T HN 0.916 nan 8.240 nan 0.000 0.529 60 K N 0.343 120.758 120.400 0.025 0.000 2.057 60 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 60 K C 1.568 178.190 176.600 0.038 0.000 1.049 60 K CA 1.892 58.196 56.287 0.029 0.000 0.931 60 K CB -0.427 32.085 32.500 0.021 0.000 0.714 60 K HN 0.631 nan 8.250 nan 0.000 0.440 61 D N 0.741 121.159 120.400 0.030 0.000 2.092 61 D HA -0.171 4.468 4.640 -0.001 0.000 0.193 61 D C 1.747 178.070 176.300 0.039 0.000 0.994 61 D CA 1.446 55.465 54.000 0.032 0.000 0.828 61 D CB -0.221 40.592 40.800 0.020 0.000 0.963 61 D HN 0.375 nan 8.370 nan 0.000 0.450 62 E N 0.355 120.573 120.200 0.031 0.000 2.097 62 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 62 E C 2.056 178.678 176.600 0.035 0.000 1.000 62 E CA 1.189 57.605 56.400 0.027 0.000 0.804 62 E CB -0.105 29.607 29.700 0.020 0.000 0.740 62 E HN 0.231 nan 8.360 nan 0.000 0.454 63 A N 0.907 123.756 122.820 0.049 0.000 1.972 63 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 63 A C 1.872 179.526 177.584 0.118 0.000 1.169 63 A CA 1.428 53.505 52.037 0.066 0.000 0.635 63 A CB -0.273 18.761 19.000 0.057 0.000 0.810 63 A HN 0.170 nan 8.150 nan 0.000 0.446 64 E N -0.794 119.480 120.200 0.125 0.000 2.112 64 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 64 E C 2.031 178.745 176.600 0.191 0.000 0.979 64 E CA 1.028 57.547 56.400 0.197 0.000 0.814 64 E CB -0.035 29.748 29.700 0.138 0.000 0.762 64 E HN 0.620 nan 8.360 nan 0.000 0.460 65 K N 1.004 121.469 120.400 0.108 0.000 2.026 65 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 65 K C 2.025 178.679 176.600 0.091 0.000 1.048 65 K CA 0.994 57.329 56.287 0.079 0.000 0.929 65 K CB -0.050 32.473 32.500 0.038 0.000 0.713 65 K HN 0.034 nan 8.250 nan 0.000 0.439 66 L N -0.021 121.238 121.223 0.059 0.000 2.042 66 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 66 L C 2.423 179.405 176.870 0.187 0.000 1.076 66 L CA 1.102 55.936 54.840 -0.010 0.000 0.749 66 L CB -0.584 41.334 42.059 -0.236 0.000 0.893 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 F N 1.487 121.507 119.950 0.117 0.000 2.134 67 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 67 F C 2.442 178.402 175.800 0.268 0.000 1.097 67 F CA 1.399 59.540 58.000 0.236 0.000 1.264 67 F CB -0.609 38.528 39.000 0.229 0.000 1.001 67 F HN 0.103 nan 8.300 nan 0.000 0.479 68 N N 0.632 119.497 118.700 0.274 0.000 2.069 68 N HA -0.211 4.529 4.740 -0.001 0.000 0.191 68 N C 1.849 177.439 175.510 0.133 0.000 1.031 68 N CA 1.744 54.908 53.050 0.191 0.000 0.852 68 N CB -0.584 37.981 38.487 0.130 0.000 1.018 68 N HN 0.518 nan 8.380 nan 0.000 0.423 69 Q N 0.267 120.140 119.800 0.122 0.000 2.084 69 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 69 Q C 1.042 177.104 176.000 0.103 0.000 0.978 69 Q CA 1.204 57.060 55.803 0.089 0.000 0.844 69 Q CB -0.035 28.740 28.738 0.062 0.000 0.898 69 Q HN 0.380 nan 8.270 nan 0.000 0.426 70 D N -0.095 120.409 120.400 0.174 0.000 2.183 70 D HA -0.092 4.548 4.640 -0.001 0.000 0.203 70 D C 1.946 178.365 176.300 0.199 0.000 0.969 70 D CA 0.758 54.872 54.000 0.190 0.000 0.842 70 D CB -0.031 40.922 40.800 0.255 0.000 0.957 70 D HN 0.065 nan 8.370 nan 0.000 0.484 71 V N 1.094 121.077 119.914 0.114 0.000 2.379 71 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 71 V C 2.145 178.216 176.094 -0.038 0.000 1.044 71 V CA 1.607 63.867 62.300 -0.067 0.000 1.036 71 V CB -0.399 31.053 31.823 -0.618 0.000 0.664 71 V HN 0.059 nan 8.190 nan 0.000 0.453 72 D N 0.611 121.010 120.400 -0.003 0.000 2.104 72 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 72 D C 2.125 178.425 176.300 -0.000 0.000 0.994 72 D CA 1.723 55.729 54.000 0.011 0.000 0.830 72 D CB -0.155 40.667 40.800 0.037 0.000 0.959 72 D HN 0.359 nan 8.370 nan 0.000 0.452 73 A N 0.335 123.163 122.820 0.013 0.000 1.933 73 A HA 0.036 4.356 4.320 -0.001 0.000 0.218 73 A C 2.353 179.925 177.584 -0.019 0.000 1.175 73 A CA 2.238 54.273 52.037 -0.003 0.000 0.628 73 A CB -0.971 18.031 19.000 0.004 0.000 0.814 73 A HN 0.324 nan 8.150 nan 0.000 0.444 74 A N -0.460 122.361 122.820 0.001 0.000 1.858 74 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 74 A C 2.241 179.789 177.584 -0.059 0.000 1.190 74 A CA 1.812 53.847 52.037 -0.003 0.000 0.617 74 A CB -1.070 17.983 19.000 0.087 0.000 0.827 74 A HN 0.388 nan 8.150 nan 0.000 0.443 75 V N 0.218 120.090 119.914 -0.070 0.000 2.233 75 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 75 V C 2.660 178.655 176.094 -0.164 0.000 1.050 75 V CA 2.429 64.647 62.300 -0.136 0.000 1.010 75 V CB -0.894 30.878 31.823 -0.086 0.000 0.637 75 V HN 0.532 nan 8.190 nan 0.000 0.444 76 R N 0.041 120.483 120.500 -0.096 0.000 2.105 76 R HA -0.126 4.214 4.340 -0.001 0.000 0.239 76 R C 2.439 178.686 176.300 -0.088 0.000 1.135 76 R CA 1.423 57.474 56.100 -0.081 0.000 0.967 76 R CB -0.821 29.452 30.300 -0.046 0.000 0.861 76 R HN 0.625 nan 8.270 nan 0.000 0.442 77 G N 1.085 109.835 108.800 -0.083 0.000 2.408 77 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 77 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 77 G C 1.444 176.282 174.900 -0.103 0.000 1.150 77 G CA 0.449 45.502 45.100 -0.078 0.000 0.776 77 G HN 0.162 nan 8.290 nan 0.000 0.542 78 I N 0.372 120.847 120.570 -0.157 0.000 2.202 78 I HA -0.110 4.060 4.170 -0.001 0.000 0.242 78 I C 2.593 178.588 176.117 -0.203 0.000 1.091 78 I CA 0.737 61.912 61.300 -0.208 0.000 1.368 78 I CB -0.161 37.608 38.000 -0.384 0.000 1.058 78 I HN 0.113 nan 8.210 nan 0.000 0.410 79 L N -0.065 121.023 121.223 -0.225 0.000 2.201 79 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 79 L C 2.485 179.306 176.870 -0.082 0.000 1.105 79 L CA 0.997 55.743 54.840 -0.156 0.000 0.775 79 L CB -0.473 41.502 42.059 -0.139 0.000 0.913 79 L HN 0.173 nan 8.230 nan 0.000 0.440 80 R N -0.268 120.187 120.500 -0.075 0.000 2.300 80 R HA 0.046 4.386 4.340 -0.001 0.000 0.199 80 R C 0.545 176.823 176.300 -0.038 0.000 0.920 80 R CA -0.100 55.971 56.100 -0.047 0.000 1.046 80 R CB 0.200 30.474 30.300 -0.045 0.000 0.984 80 R HN 0.244 nan 8.270 nan 0.000 0.493 81 N N 0.019 118.692 118.700 -0.044 0.000 2.426 81 N HA 0.086 4.825 4.740 -0.001 0.000 0.275 81 N C 0.254 175.754 175.510 -0.016 0.000 1.019 81 N CA 0.101 53.133 53.050 -0.030 0.000 0.941 81 N CB 1.872 40.338 38.487 -0.035 0.000 1.123 81 N HN 0.031 nan 8.380 nan 0.000 0.486 82 A N 4.135 126.950 122.820 -0.008 0.000 2.015 82 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 82 A C 1.873 179.462 177.584 0.007 0.000 1.163 82 A CA 1.389 53.426 52.037 0.000 0.000 0.646 82 A CB 0.028 19.029 19.000 0.001 0.000 0.806 82 A HN 0.712 nan 8.150 nan 0.000 0.448 83 K N -0.512 119.893 120.400 0.008 0.000 2.166 83 K HA 0.254 4.573 4.320 -0.001 0.000 0.201 83 K C 1.712 178.328 176.600 0.025 0.000 1.052 83 K CA 0.594 56.891 56.287 0.018 0.000 0.969 83 K CB -0.160 32.352 32.500 0.020 0.000 0.761 83 K HN 0.423 nan 8.250 nan 0.000 0.459 84 L N 0.655 121.887 121.223 0.016 0.000 2.095 84 L HA -0.061 4.278 4.340 -0.001 0.000 0.204 84 L C 2.407 179.308 176.870 0.051 0.000 1.080 84 L CA 1.067 55.921 54.840 0.023 0.000 0.759 84 L CB -0.371 41.680 42.059 -0.014 0.000 0.914 84 L HN 0.141 nan 8.230 nan 0.000 0.439 85 K N 0.634 121.049 120.400 0.026 0.000 2.074 85 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 85 K C -0.641 176.020 176.600 0.102 0.000 1.048 85 K CA 1.743 58.058 56.287 0.047 0.000 0.926 85 K CB -0.694 31.812 32.500 0.010 0.000 0.713 85 K HN 0.194 nan 8.250 nan 0.000 0.444 86 P HA -0.067 nan 4.420 nan 0.000 0.220 86 P C 1.335 178.686 177.300 0.085 0.000 1.152 86 P CA 0.769 63.912 63.100 0.070 0.000 0.812 86 P CB 0.083 31.810 31.700 0.044 0.000 0.792 87 V N -0.906 119.066 119.914 0.097 0.000 2.307 87 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 87 V C 2.430 178.598 176.094 0.123 0.000 1.045 87 V CA 1.657 64.016 62.300 0.098 0.000 1.024 87 V CB -1.491 30.390 31.823 0.096 0.000 0.651 87 V HN -0.015 nan 8.190 nan 0.000 0.449 88 Y N 1.542 121.855 120.300 0.021 0.000 2.114 88 Y HA -0.305 4.244 4.550 -0.002 0.000 0.282 88 Y C 2.455 178.367 175.900 0.021 0.000 1.165 88 Y CA 2.246 60.356 58.100 0.017 0.000 1.148 88 Y CB -0.323 38.140 38.460 0.006 0.000 0.972 88 Y HN 0.320 nan 8.280 nan 0.000 0.504 89 D N -0.815 119.689 120.400 0.174 0.000 2.149 89 D HA -0.183 4.457 4.640 -0.001 0.000 0.198 89 D C 2.401 178.712 176.300 0.018 0.000 0.990 89 D CA 1.670 55.724 54.000 0.090 0.000 0.839 89 D CB -0.584 40.274 40.800 0.097 0.000 0.948 89 D HN 0.482 nan 8.370 nan 0.000 0.460 90 S N -0.467 115.251 115.700 0.029 0.000 2.481 90 S HA -0.036 4.434 4.470 -0.001 0.000 0.231 90 S C 1.034 175.644 174.600 0.017 0.000 0.996 90 S CA 0.065 58.279 58.200 0.024 0.000 0.942 90 S CB -0.228 62.993 63.200 0.036 0.000 0.768 90 S HN 0.107 nan 8.310 nan 0.000 0.520 91 L N 2.037 123.233 121.223 -0.045 0.000 2.416 91 L HA 0.455 4.795 4.340 -0.001 0.000 0.262 91 L C 0.279 177.083 176.870 -0.111 0.000 1.093 91 L CA -0.996 53.815 54.840 -0.049 0.000 0.801 91 L CB 0.677 42.663 42.059 -0.122 0.000 1.191 91 L HN 0.318 nan 8.230 nan 0.000 0.459 92 D N 0.032 120.369 120.400 -0.105 0.000 2.377 92 D HA 0.237 4.877 4.640 -0.001 0.000 0.245 92 D C 0.818 177.006 176.300 -0.186 0.000 1.196 92 D CA -0.105 53.817 54.000 -0.130 0.000 0.962 92 D CB 1.000 41.721 40.800 -0.131 0.000 1.127 92 D HN 0.551 nan 8.370 nan 0.000 0.471 93 A N 0.346 123.077 122.820 -0.149 0.000 2.070 93 A HA -0.068 4.252 4.320 -0.001 0.000 0.220 93 A C 2.022 179.500 177.584 -0.176 0.000 1.159 93 A CA 1.054 53.011 52.037 -0.134 0.000 0.656 93 A CB -0.776 18.196 19.000 -0.045 0.000 0.800 93 A HN 0.425 nan 8.150 nan 0.000 0.453 94 V N -0.212 119.527 119.914 -0.292 0.000 2.273 94 V HA -0.208 3.911 4.120 -0.001 0.000 0.242 94 V C 2.532 178.331 176.094 -0.492 0.000 1.035 94 V CA 1.952 63.916 62.300 -0.559 0.000 1.013 94 V CB -0.785 30.584 31.823 -0.758 0.000 0.652 94 V HN 0.524 nan 8.190 nan 0.000 0.452 95 R N -0.069 120.193 120.500 -0.396 0.000 2.103 95 R HA -0.200 4.140 4.340 -0.001 0.000 0.242 95 R C 2.500 178.671 176.300 -0.215 0.000 1.142 95 R CA 1.736 57.651 56.100 -0.309 0.000 0.960 95 R CB -0.427 29.680 30.300 -0.321 0.000 0.858 95 R HN 0.465 nan 8.270 nan 0.000 0.439 96 R N 0.168 120.520 120.500 -0.246 0.000 2.105 96 R HA -0.120 4.220 4.340 -0.001 0.000 0.239 96 R C 2.355 178.627 176.300 -0.047 0.000 1.135 96 R CA 1.394 57.343 56.100 -0.251 0.000 0.967 96 R CB -0.386 29.629 30.300 -0.474 0.000 0.861 96 R HN 0.244 nan 8.270 nan 0.000 0.442 97 A N 1.119 123.899 122.820 -0.067 0.000 1.940 97 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 97 A C 2.346 179.942 177.584 0.020 0.000 1.176 97 A CA 1.695 53.748 52.037 0.028 0.000 0.631 97 A CB -0.556 18.523 19.000 0.132 0.000 0.814 97 A HN 0.418 nan 8.150 nan 0.000 0.446 98 A N -0.104 122.691 122.820 -0.041 0.000 1.877 98 A HA 0.150 4.470 4.320 -0.001 0.000 0.216 98 A C 2.507 180.110 177.584 0.031 0.000 1.186 98 A CA 2.105 54.147 52.037 0.009 0.000 0.620 98 A CB -1.017 17.966 19.000 -0.027 0.000 0.822 98 A HN 1.073 nan 8.150 nan 0.000 0.443 99 A N -0.214 122.625 122.820 0.032 0.000 1.930 99 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 99 A C 2.080 179.697 177.584 0.055 0.000 1.175 99 A CA 1.420 53.482 52.037 0.042 0.000 0.627 99 A CB -0.584 18.496 19.000 0.134 0.000 0.815 99 A HN 0.509 nan 8.150 nan 0.000 0.443 100 I N -0.143 120.487 120.570 0.100 0.000 2.315 100 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 100 I C 2.474 178.633 176.117 0.070 0.000 1.117 100 I CA 1.124 62.471 61.300 0.079 0.000 1.404 100 I CB -0.448 37.597 38.000 0.075 0.000 1.071 100 I HN 0.403 nan 8.210 nan 0.000 0.419 101 N N 1.516 120.253 118.700 0.061 0.000 2.058 101 N HA -0.189 4.551 4.740 -0.001 0.000 0.191 101 N C 1.987 177.572 175.510 0.125 0.000 1.037 101 N CA 1.743 54.846 53.050 0.089 0.000 0.848 101 N CB -0.109 38.453 38.487 0.124 0.000 1.021 101 N HN 0.251 nan 8.380 nan 0.000 0.422 102 M N 0.121 119.730 119.600 0.016 0.000 2.073 102 M HA -0.179 4.300 4.480 -0.001 0.000 0.258 102 M C 2.270 178.496 176.300 -0.122 0.000 1.070 102 M CA 1.423 56.620 55.300 -0.172 0.000 1.103 102 M CB -0.394 31.975 32.600 -0.386 0.000 1.321 102 M HN -0.044 nan 8.290 nan 0.000 0.405 103 V N -0.184 119.694 119.914 -0.059 0.000 2.407 103 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 103 V C 2.114 178.231 176.094 0.039 0.000 1.055 103 V CA 1.870 64.147 62.300 -0.039 0.000 1.049 103 V CB -0.830 30.973 31.823 -0.035 0.000 0.662 103 V HN 0.392 nan 8.190 nan 0.000 0.455 104 F N 0.653 120.581 119.950 -0.037 0.000 2.171 104 F HA -0.226 4.301 4.527 -0.001 0.000 0.300 104 F C 2.495 178.310 175.800 0.024 0.000 1.090 104 F CA 2.352 60.356 58.000 0.007 0.000 1.293 104 F CB -0.127 38.897 39.000 0.041 0.000 1.013 104 F HN 0.144 nan 8.300 nan 0.000 0.486 105 Q N -0.022 119.947 119.800 0.281 0.000 2.250 105 Q HA -0.072 4.268 4.340 -0.001 0.000 0.200 105 Q C 1.804 177.835 176.000 0.051 0.000 0.941 105 Q CA 1.403 57.331 55.803 0.208 0.000 0.872 105 Q CB 0.042 28.951 28.738 0.285 0.000 0.965 105 Q HN 0.634 nan 8.270 nan 0.000 0.480 106 M N -2.422 117.155 119.600 -0.037 0.000 2.306 106 M HA 0.408 4.887 4.480 -0.001 0.000 0.292 106 M C 0.362 176.622 176.300 -0.068 0.000 1.018 106 M CA 0.425 55.688 55.300 -0.061 0.000 1.007 106 M CB 1.324 33.861 32.600 -0.106 0.000 1.510 106 M HN 0.058 nan 8.290 nan 0.000 0.537 107 G N 2.139 110.890 108.800 -0.082 0.000 2.731 107 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.686 107 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.686 107 G C -0.040 174.817 174.900 -0.071 0.000 1.395 107 G CA 0.140 45.192 45.100 -0.079 0.000 0.870 107 G HN 0.630 nan 8.290 nan 0.000 0.591 108 E N -0.291 119.871 120.200 -0.062 0.000 2.085 108 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 108 E C 2.538 179.118 176.600 -0.034 0.000 0.994 108 E CA 2.193 58.562 56.400 -0.053 0.000 0.801 108 E CB -0.196 29.474 29.700 -0.049 0.000 0.743 108 E HN 0.653 nan 8.360 nan 0.000 0.453 109 T N -0.085 114.454 114.554 -0.026 0.000 2.708 109 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 109 T C 1.684 176.396 174.700 0.021 0.000 1.037 109 T CA 1.216 63.313 62.100 -0.005 0.000 1.146 109 T CB -0.768 68.095 68.868 -0.010 0.000 0.865 109 T HN 0.425 nan 8.240 nan 0.000 0.435 110 G N 1.527 110.338 108.800 0.017 0.000 2.545 110 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 110 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 110 G C 1.717 176.695 174.900 0.131 0.000 1.218 110 G CA 1.247 46.391 45.100 0.073 0.000 0.787 110 G HN 0.429 nan 8.290 nan 0.000 0.571 111 V N 1.844 121.737 119.914 -0.036 0.000 2.324 111 V HA -0.203 3.917 4.120 -0.001 0.000 0.250 111 V C 3.335 179.459 176.094 0.050 0.000 1.060 111 V CA 2.136 64.354 62.300 -0.137 0.000 1.042 111 V CB -1.110 30.572 31.823 -0.235 0.000 0.650 111 V HN 0.512 nan 8.190 nan 0.000 0.450 112 A N 0.521 123.365 122.820 0.040 0.000 2.125 112 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 112 A C 2.345 179.986 177.584 0.095 0.000 1.156 112 A CA 1.658 53.726 52.037 0.052 0.000 0.671 112 A CB -0.988 18.026 19.000 0.022 0.000 0.794 112 A HN 0.562 nan 8.150 nan 0.000 0.459 113 G N -1.030 107.857 108.800 0.145 0.000 2.408 113 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.217 113 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.217 113 G C 0.602 175.582 174.900 0.133 0.000 1.150 113 G CA 0.295 45.473 45.100 0.129 0.000 0.776 113 G HN 0.400 nan 8.290 nan 0.000 0.542 114 F N 2.685 122.623 119.950 -0.020 0.000 2.600 114 F HA 0.151 4.677 4.527 -0.002 0.000 0.369 114 F C 2.156 177.957 175.800 0.001 0.000 1.164 114 F CA -0.245 57.750 58.000 -0.008 0.000 1.375 114 F CB -1.289 37.697 39.000 -0.024 0.000 1.633 114 F HN -0.055 nan 8.300 nan 0.000 0.624 115 T N 0.133 114.743 114.554 0.093 0.000 2.594 115 T HA -0.309 4.040 4.350 -0.001 0.000 0.266 115 T C 2.044 176.778 174.700 0.056 0.000 1.070 115 T CA 2.173 64.308 62.100 0.059 0.000 1.166 115 T CB -0.108 68.773 68.868 0.021 0.000 0.862 115 T HN 0.373 nan 8.240 nan 0.000 0.436 116 N N 0.819 119.544 118.700 0.040 0.000 2.106 116 N HA -0.028 4.711 4.740 -0.001 0.000 0.188 116 N C 2.240 177.788 175.510 0.063 0.000 1.029 116 N CA 1.230 54.301 53.050 0.036 0.000 0.848 116 N CB -0.722 37.772 38.487 0.012 0.000 1.007 116 N HN 0.304 nan 8.380 nan 0.000 0.423 117 S N 1.532 117.299 115.700 0.112 0.000 2.370 117 S HA -0.003 4.467 4.470 -0.001 0.000 0.226 117 S C 2.166 176.838 174.600 0.121 0.000 1.033 117 S CA 0.675 58.964 58.200 0.148 0.000 1.011 117 S CB -0.367 62.990 63.200 0.262 0.000 0.852 117 S HN 0.243 nan 8.310 nan 0.000 0.457 118 L N 0.946 122.241 121.223 0.119 0.000 2.042 118 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 118 L C 2.781 179.685 176.870 0.057 0.000 1.076 118 L CA 1.394 56.287 54.840 0.089 0.000 0.749 118 L CB -0.463 41.646 42.059 0.083 0.000 0.893 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 R N 0.220 120.745 120.500 0.041 0.000 2.092 119 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 119 R C 2.307 178.600 176.300 -0.012 0.000 1.119 119 R CA 1.343 57.450 56.100 0.012 0.000 0.970 119 R CB -0.074 30.231 30.300 0.008 0.000 0.864 119 R HN 0.297 nan 8.270 nan 0.000 0.440 120 M N 0.190 119.789 119.600 -0.002 0.000 2.200 120 M HA -0.105 4.374 4.480 -0.001 0.000 0.265 120 M C 2.152 178.407 176.300 -0.075 0.000 1.066 120 M CA 1.314 56.590 55.300 -0.039 0.000 1.127 120 M CB -0.114 32.482 32.600 -0.006 0.000 1.379 120 M HN 0.146 nan 8.290 nan 0.000 0.420 121 L N -0.103 121.130 121.223 0.016 0.000 2.017 121 L HA -0.252 4.088 4.340 -0.001 0.000 0.208 121 L C 2.703 179.551 176.870 -0.037 0.000 1.073 121 L CA 1.557 56.440 54.840 0.071 0.000 0.745 121 L CB -0.648 41.516 42.059 0.175 0.000 0.894 121 L HN 0.399 nan 8.230 nan 0.000 0.432 122 Q N -0.112 119.675 119.800 -0.022 0.000 2.124 122 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 122 Q C 1.942 177.876 176.000 -0.111 0.000 0.977 122 Q CA 1.368 57.152 55.803 -0.033 0.000 0.850 122 Q CB 0.095 28.831 28.738 -0.003 0.000 0.901 122 Q HN 0.531 nan 8.270 nan 0.000 0.429 123 Q N 0.219 119.929 119.800 -0.151 0.000 2.466 123 Q HA -0.025 4.315 4.340 -0.001 0.000 0.210 123 Q C -0.525 175.258 176.000 -0.360 0.000 0.961 123 Q CA 0.326 56.013 55.803 -0.193 0.000 0.953 123 Q CB 0.211 28.858 28.738 -0.152 0.000 1.011 123 Q HN 0.256 nan 8.270 nan 0.000 0.516 124 K N 0.297 120.342 120.400 -0.591 0.000 3.035 124 K HA -0.220 4.100 4.320 -0.001 0.000 0.262 124 K C -0.546 175.232 176.600 -1.369 0.000 1.024 124 K CA 0.650 56.126 56.287 -1.351 0.000 0.748 124 K CB -1.498 30.441 32.500 -0.936 0.000 1.247 124 K HN 0.271 nan 8.250 nan 0.000 0.482 125 R N 0.568 120.604 120.500 -0.773 0.000 3.235 125 R HA 0.095 4.434 4.340 -0.001 0.000 0.232 125 R C 0.717 176.868 176.300 -0.248 0.000 1.475 125 R CA -0.341 55.498 56.100 -0.436 0.000 1.405 125 R CB -0.163 30.007 30.300 -0.217 0.000 1.266 125 R HN 0.298 nan 8.270 nan 0.000 0.650 126 W N 0.956 122.256 121.300 0.001 0.000 2.315 126 W HA -0.227 4.433 4.660 0.001 0.000 0.323 126 W C 1.288 177.813 176.519 0.009 0.000 1.233 126 W CA 0.664 58.011 57.345 0.003 0.000 1.267 126 W CB -0.196 29.262 29.460 -0.005 0.000 1.160 126 W HN 0.379 nan 8.180 nan 0.000 0.474 127 D N 0.293 120.825 120.400 0.219 0.000 2.104 127 D HA -0.201 4.439 4.640 -0.001 0.000 0.194 127 D C 1.990 178.341 176.300 0.086 0.000 0.994 127 D CA 1.964 56.040 54.000 0.126 0.000 0.830 127 D CB -0.752 40.100 40.800 0.087 0.000 0.959 127 D HN 0.400 nan 8.370 nan 0.000 0.452 128 E N 0.872 121.106 120.200 0.057 0.000 2.106 128 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 128 E C 2.122 178.756 176.600 0.057 0.000 0.984 128 E CA 1.084 57.505 56.400 0.036 0.000 0.806 128 E CB -0.241 29.463 29.700 0.005 0.000 0.750 128 E HN 0.242 nan 8.360 nan 0.000 0.458 129 A N 2.070 124.941 122.820 0.086 0.000 1.933 129 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 129 A C 2.513 180.180 177.584 0.139 0.000 1.175 129 A CA 1.651 53.760 52.037 0.120 0.000 0.628 129 A CB -0.626 18.475 19.000 0.169 0.000 0.814 129 A HN 0.321 nan 8.150 nan 0.000 0.444 130 A N -0.492 122.410 122.820 0.136 0.000 1.883 130 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 130 A C 2.250 179.870 177.584 0.060 0.000 1.186 130 A CA 1.860 53.965 52.037 0.114 0.000 0.624 130 A CB -1.057 18.004 19.000 0.102 0.000 0.822 130 A HN 0.380 nan 8.150 nan 0.000 0.444 131 V N 1.279 121.215 119.914 0.036 0.000 2.255 131 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 131 V C 2.569 178.661 176.094 -0.003 0.000 1.051 131 V CA 2.285 64.581 62.300 -0.007 0.000 1.018 131 V CB -0.916 30.907 31.823 -0.000 0.000 0.641 131 V HN 0.771 nan 8.190 nan 0.000 0.445 132 N N 0.049 118.774 118.700 0.040 0.000 2.166 132 N HA -0.138 4.602 4.740 -0.001 0.000 0.186 132 N C 1.867 177.447 175.510 0.116 0.000 1.019 132 N CA 1.418 54.502 53.050 0.056 0.000 0.856 132 N CB -0.106 38.419 38.487 0.063 0.000 0.993 132 N HN 0.453 nan 8.380 nan 0.000 0.426 133 L N 0.690 122.025 121.223 0.187 0.000 2.131 133 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 133 L C 2.469 179.535 176.870 0.328 0.000 1.092 133 L CA 1.011 56.076 54.840 0.375 0.000 0.759 133 L CB -0.361 41.953 42.059 0.425 0.000 0.903 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N -0.510 122.313 122.820 0.004 0.000 2.066 134 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 134 A C 1.466 178.902 177.584 -0.247 0.000 1.157 134 A CA 0.792 52.566 52.037 -0.438 0.000 0.670 134 A CB -0.221 18.307 19.000 -0.786 0.000 0.804 134 A HN 0.242 nan 8.150 nan 0.000 0.453 135 K N 1.749 122.120 120.400 -0.048 0.000 2.751 135 K HA 0.198 4.518 4.320 -0.001 0.000 0.252 135 K C -0.637 175.996 176.600 0.056 0.000 1.277 135 K CA 0.184 56.471 56.287 0.000 0.000 1.226 135 K CB -0.181 32.310 32.500 -0.014 0.000 1.658 135 K HN 0.540 nan 8.250 nan 0.000 0.303 136 S N -1.424 114.370 115.700 0.157 0.000 2.579 136 S HA 0.290 4.760 4.470 -0.001 0.000 0.272 136 S C 0.557 175.320 174.600 0.271 0.000 1.141 136 S CA -1.170 57.156 58.200 0.210 0.000 0.843 136 S CB 2.064 65.524 63.200 0.432 0.000 1.122 136 S HN 0.431 nan 8.310 nan 0.000 0.468 137 R N -0.073 120.564 120.500 0.228 0.000 2.091 137 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 137 R C 1.862 178.344 176.300 0.304 0.000 1.136 137 R CA 2.101 58.332 56.100 0.218 0.000 0.959 137 R CB -0.490 29.914 30.300 0.174 0.000 0.856 137 R HN 0.807 nan 8.270 nan 0.000 0.437 138 W N 0.735 122.164 121.300 0.214 0.000 2.302 138 W HA -0.336 4.324 4.660 0.001 0.000 0.320 138 W C 1.903 178.537 176.519 0.191 0.000 1.241 138 W CA 2.096 59.571 57.345 0.217 0.000 1.264 138 W CB -1.064 28.577 29.460 0.301 0.000 1.154 138 W HN 0.219 nan 8.180 nan 0.000 0.483 139 Y N 1.515 121.828 120.300 0.021 0.000 2.181 139 Y HA -0.234 4.315 4.550 -0.000 0.000 0.288 139 Y C 2.246 178.065 175.900 -0.134 0.000 1.146 139 Y CA 2.762 60.699 58.100 -0.271 0.000 1.164 139 Y CB -1.034 37.363 38.460 -0.105 0.000 0.982 139 Y HN 0.064 nan 8.280 nan 0.000 0.515 140 N N -0.595 118.163 118.700 0.098 0.000 2.188 140 N HA -0.188 4.552 4.740 -0.001 0.000 0.184 140 N C 1.722 177.193 175.510 -0.065 0.000 1.018 140 N CA 1.315 54.371 53.050 0.011 0.000 0.858 140 N CB -0.071 38.478 38.487 0.103 0.000 0.989 140 N HN 0.371 nan 8.380 nan 0.000 0.426 141 Q N -0.315 119.474 119.800 -0.018 0.000 2.049 141 Q HA -0.014 4.326 4.340 -0.001 0.000 0.198 141 Q C 0.636 176.585 176.000 -0.085 0.000 0.971 141 Q CA 1.287 57.079 55.803 -0.019 0.000 0.833 141 Q CB -0.338 28.436 28.738 0.060 0.000 0.896 141 Q HN 0.448 nan 8.270 nan 0.000 0.434 142 T N -1.929 112.528 114.554 -0.162 0.000 3.317 142 T HA 0.307 4.656 4.350 -0.001 0.000 0.361 142 T C -2.329 172.145 174.700 -0.377 0.000 1.499 142 T CA -1.609 60.373 62.100 -0.196 0.000 1.529 142 T CB 1.486 70.295 68.868 -0.097 0.000 0.997 142 T HN -0.098 nan 8.240 nan 0.000 0.624 143 P HA -0.075 nan 4.420 nan 0.000 0.217 143 P C 1.217 178.238 177.300 -0.466 0.000 1.150 143 P CA 1.014 63.695 63.100 -0.698 0.000 0.832 143 P CB 0.230 31.525 31.700 -0.675 0.000 0.787 144 N N -0.039 118.491 118.700 -0.284 0.000 2.142 144 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 144 N C 2.024 177.428 175.510 -0.176 0.000 1.023 144 N CA 0.971 53.903 53.050 -0.196 0.000 0.852 144 N CB -0.699 37.704 38.487 -0.140 0.000 0.998 144 N HN 0.227 nan 8.380 nan 0.000 0.424 145 R N 1.013 121.419 120.500 -0.157 0.000 2.066 145 R HA 0.024 4.364 4.340 -0.001 0.000 0.232 145 R C 2.035 178.262 176.300 -0.121 0.000 1.131 145 R CA 1.405 57.456 56.100 -0.081 0.000 0.955 145 R CB -0.292 30.011 30.300 0.004 0.000 0.851 145 R HN 0.112 nan 8.270 nan 0.000 0.432 146 A N 1.397 123.997 122.820 -0.366 0.000 1.908 146 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 146 A C 2.080 179.518 177.584 -0.243 0.000 1.181 146 A CA 1.799 53.438 52.037 -0.663 0.000 0.627 146 A CB -0.452 17.707 19.000 -1.402 0.000 0.818 146 A HN 0.411 nan 8.150 nan 0.000 0.445 147 K N -0.791 119.523 120.400 -0.143 0.000 2.057 147 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 147 K C 2.378 178.978 176.600 0.001 0.000 1.049 147 K CA 1.432 57.721 56.287 0.004 0.000 0.931 147 K CB -0.168 32.325 32.500 -0.011 0.000 0.714 147 K HN 0.417 nan 8.250 nan 0.000 0.440 148 R N 0.199 120.669 120.500 -0.050 0.000 2.073 148 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 148 R C 2.298 178.684 176.300 0.144 0.000 1.134 148 R CA 1.335 57.394 56.100 -0.069 0.000 0.952 148 R CB -0.481 29.632 30.300 -0.312 0.000 0.850 148 R HN 0.035 nan 8.270 nan 0.000 0.433 149 V N 1.517 121.566 119.914 0.226 0.000 2.295 149 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 149 V C 2.298 178.547 176.094 0.258 0.000 1.049 149 V CA 1.689 64.185 62.300 0.328 0.000 1.024 149 V CB -0.373 31.732 31.823 0.471 0.000 0.648 149 V HN 0.256 nan 8.190 nan 0.000 0.447 150 I N -0.120 120.594 120.570 0.240 0.000 2.226 150 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 150 I C 2.511 178.695 176.117 0.112 0.000 1.100 150 I CA 1.851 63.270 61.300 0.198 0.000 1.374 150 I CB -0.599 37.508 38.000 0.179 0.000 1.057 150 I HN 0.299 nan 8.210 nan 0.000 0.413 151 T N -0.149 114.457 114.554 0.085 0.000 2.777 151 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 151 T C 1.903 176.607 174.700 0.006 0.000 1.040 151 T CA 1.918 64.043 62.100 0.042 0.000 1.141 151 T CB -0.290 68.600 68.868 0.036 0.000 0.868 151 T HN 0.378 nan 8.240 nan 0.000 0.444 152 T N 2.001 116.581 114.554 0.043 0.000 2.759 152 T HA -0.050 4.300 4.350 -0.001 0.000 0.269 152 T C 2.342 176.945 174.700 -0.161 0.000 1.042 152 T CA 1.165 63.231 62.100 -0.056 0.000 1.140 152 T CB -0.434 68.449 68.868 0.025 0.000 0.864 152 T HN 0.427 nan 8.240 nan 0.000 0.455 153 A N 1.403 124.181 122.820 -0.071 0.000 1.929 153 A HA 0.008 4.328 4.320 -0.001 0.000 0.216 153 A C 2.314 179.783 177.584 -0.191 0.000 1.176 153 A CA 1.278 53.252 52.037 -0.106 0.000 0.628 153 A CB -0.487 18.540 19.000 0.044 0.000 0.816 153 A HN 0.375 nan 8.150 nan 0.000 0.444 154 R N -0.440 120.006 120.500 -0.090 0.000 2.090 154 R HA -0.112 4.228 4.340 -0.001 0.000 0.228 154 R C 2.214 178.355 176.300 -0.266 0.000 1.110 154 R CA 2.069 58.136 56.100 -0.055 0.000 0.973 154 R CB -0.213 30.113 30.300 0.042 0.000 0.869 154 R HN 0.646 nan 8.270 nan 0.000 0.440 155 T N -4.411 109.975 114.554 -0.279 0.000 3.034 155 T HA 0.178 4.527 4.350 -0.001 0.000 0.248 155 T C 1.355 175.826 174.700 -0.382 0.000 1.040 155 T CA 0.797 62.728 62.100 -0.282 0.000 1.107 155 T CB 0.497 69.278 68.868 -0.145 0.000 0.932 155 T HN 0.373 nan 8.240 nan 0.000 0.474 156 G N 1.610 110.143 108.800 -0.445 0.000 2.162 156 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 156 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 156 G C 0.315 174.972 174.900 -0.406 0.000 0.976 156 G CA 0.978 45.802 45.100 -0.459 0.000 0.655 156 G HN 1.309 nan 8.290 nan 0.000 0.533 157 T N -3.822 110.536 114.554 -0.328 0.000 2.942 157 T HA 0.584 4.934 4.350 -0.001 0.000 0.289 157 T C 0.374 174.956 174.700 -0.196 0.000 1.044 157 T CA -0.486 61.473 62.100 -0.235 0.000 1.023 157 T CB 1.554 70.373 68.868 -0.081 0.000 1.123 157 T HN 0.332 nan 8.240 nan 0.000 0.512 158 W N 0.447 121.762 121.300 0.025 0.000 3.194 158 W HA 0.265 4.925 4.660 0.000 0.000 0.408 158 W C 0.824 177.417 176.519 0.124 0.000 1.072 158 W CA -0.655 56.740 57.345 0.084 0.000 1.953 158 W CB 0.063 29.551 29.460 0.047 0.000 1.091 158 W HN 0.761 nan 8.180 nan 0.000 0.699 159 D N 1.269 121.819 120.400 0.251 0.000 2.126 159 D HA -0.271 4.368 4.640 -0.001 0.000 0.190 159 D C 2.305 178.693 176.300 0.147 0.000 1.001 159 D CA 2.219 56.316 54.000 0.162 0.000 0.841 159 D CB -0.738 40.111 40.800 0.082 0.000 0.949 159 D HN 0.135 nan 8.370 nan 0.000 0.446 160 A N -0.606 122.291 122.820 0.130 0.000 2.139 160 A HA -0.202 4.117 4.320 -0.001 0.000 0.221 160 A C 1.337 178.842 177.584 -0.131 0.000 1.159 160 A CA 1.201 53.226 52.037 -0.020 0.000 0.662 160 A CB -0.733 18.228 19.000 -0.064 0.000 0.796 160 A HN 0.359 nan 8.150 nan 0.000 0.463 161 Y N -0.717 119.662 120.300 0.132 0.000 2.507 161 Y HA 0.286 4.836 4.550 -0.001 0.000 0.254 161 Y C 0.794 176.724 175.900 0.049 0.000 1.171 161 Y CA -0.053 58.105 58.100 0.096 0.000 1.238 161 Y CB 0.313 38.843 38.460 0.117 0.000 1.148 161 Y HN 0.175 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.497 120.400 0.162 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.560 32.500 0.100 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543