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 152l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNcFEMLRcD EGLRLKIYKD cEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRcALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QcPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNc 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 0.000 175.934 176.300 -0.611 0.000 1.140 1 M CA 0.000 54.856 55.300 -0.740 0.000 0.988 1 M CB 0.000 31.780 32.600 -1.366 0.000 1.302 2 N N 1.111 119.556 118.700 -0.424 0.000 3.283 2 N HA 0.552 5.296 4.740 0.006 0.000 0.338 2 N C -0.070 175.424 175.510 -0.026 0.000 1.517 2 N CA -0.386 52.612 53.050 -0.086 0.000 0.733 2 N CB 0.454 38.969 38.487 0.047 0.000 1.797 2 N HN 0.766 nan 8.380 nan 0.000 0.637 3 c N -1.281 117.422 118.600 0.171 0.000 2.435 3 c HA 0.126 4.699 4.570 0.006 0.000 0.279 3 c C 2.207 176.261 174.090 -0.061 0.000 1.321 3 c CA 0.140 56.514 56.329 0.075 0.000 1.752 3 c CB -1.653 40.883 42.510 0.042 0.000 1.959 3 c HN 0.586 nan 8.230 nan 0.000 0.500 4 F N 1.703 121.644 119.950 -0.015 0.000 2.113 4 F HA -0.096 4.434 4.527 0.005 0.000 0.297 4 F C 2.441 178.264 175.800 0.038 0.000 1.103 4 F CA 1.807 59.866 58.000 0.098 0.000 1.248 4 F CB -0.765 38.309 39.000 0.123 0.000 0.999 4 F HN 0.264 nan 8.300 nan 0.000 0.475 5 E N -0.253 120.002 120.200 0.092 0.000 2.077 5 E HA -0.260 4.094 4.350 0.006 0.000 0.193 5 E C 2.244 178.734 176.600 -0.182 0.000 0.989 5 E CA 1.340 57.691 56.400 -0.082 0.000 0.800 5 E CB -0.285 29.301 29.700 -0.189 0.000 0.746 5 E HN 0.355 nan 8.360 nan 0.000 0.452 6 M N 0.599 120.013 119.600 -0.310 0.000 2.065 6 M HA -0.226 4.257 4.480 0.006 0.000 0.259 6 M C 2.145 178.318 176.300 -0.211 0.000 1.069 6 M CA 1.581 56.605 55.300 -0.460 0.000 1.110 6 M CB -0.117 32.226 32.600 -0.429 0.000 1.328 6 M HN 0.162 nan 8.290 nan 0.000 0.405 7 L N -0.225 120.907 121.223 -0.152 0.000 1.989 7 L HA -0.276 4.068 4.340 0.006 0.000 0.211 7 L C 2.629 179.440 176.870 -0.098 0.000 1.071 7 L CA 1.656 56.409 54.840 -0.145 0.000 0.749 7 L CB -0.664 41.247 42.059 -0.247 0.000 0.890 7 L HN 0.324 nan 8.230 nan 0.000 0.431 8 R N -1.050 119.376 120.500 -0.124 0.000 2.117 8 R HA -0.210 4.134 4.340 0.006 0.000 0.243 8 R C 2.322 178.582 176.300 -0.068 0.000 1.143 8 R CA 1.746 57.735 56.100 -0.185 0.000 0.968 8 R CB -0.767 29.422 30.300 -0.185 0.000 0.863 8 R HN 0.477 nan 8.270 nan 0.000 0.444 9 c N 0.339 118.937 118.600 -0.004 0.000 2.440 9 c HA -0.058 4.515 4.570 0.006 0.000 0.278 9 c C 2.001 176.161 174.090 0.117 0.000 1.295 9 c CA 0.467 56.845 56.329 0.082 0.000 1.738 9 c CB -0.568 42.086 42.510 0.240 0.000 1.987 9 c HN 0.475 nan 8.230 nan 0.000 0.492 10 D N 0.241 120.733 120.400 0.152 0.000 2.183 10 D HA -0.049 4.595 4.640 0.006 0.000 0.205 10 D C 2.168 178.544 176.300 0.127 0.000 0.962 10 D CA 0.933 55.031 54.000 0.163 0.000 0.849 10 D CB -0.348 40.587 40.800 0.225 0.000 0.978 10 D HN 0.511 nan 8.370 nan 0.000 0.488 11 E N 0.568 120.833 120.200 0.109 0.000 2.250 11 E HA 0.146 4.500 4.350 0.006 0.000 0.192 11 E C 1.446 178.099 176.600 0.088 0.000 0.986 11 E CA 0.486 56.978 56.400 0.153 0.000 0.849 11 E CB 0.277 30.096 29.700 0.199 0.000 0.797 11 E HN 0.204 nan 8.360 nan 0.000 0.482 12 G N 1.506 110.314 108.800 0.013 0.000 2.697 12 G HA2 -0.260 3.704 3.960 0.006 0.000 0.240 12 G HA3 -0.260 3.704 3.960 0.006 0.000 0.240 12 G C -0.669 174.211 174.900 -0.034 0.000 1.346 12 G CA 0.038 45.122 45.100 -0.026 0.000 0.887 12 G HN 0.269 nan 8.290 nan 0.000 0.569 13 L N -0.358 120.835 121.223 -0.051 0.000 2.476 13 L HA 0.845 5.188 4.340 0.006 0.000 0.269 13 L C -0.323 176.522 176.870 -0.043 0.000 0.965 13 L CA -0.744 54.078 54.840 -0.031 0.000 0.845 13 L CB 1.679 43.709 42.059 -0.049 0.000 1.259 13 L HN 0.778 nan 8.230 nan 0.000 0.403 14 R N 5.560 126.065 120.500 0.008 0.000 2.575 14 R HA 0.474 4.818 4.340 0.006 0.000 0.293 14 R C -0.195 176.159 176.300 0.090 0.000 0.983 14 R CA -0.622 55.475 56.100 -0.005 0.000 0.887 14 R CB 1.962 32.198 30.300 -0.106 0.000 1.184 14 R HN 0.794 nan 8.270 nan 0.000 0.445 15 L N 1.255 122.514 121.223 0.061 0.000 2.607 15 L HA 0.211 4.554 4.340 0.006 0.000 0.228 15 L C -0.054 176.869 176.870 0.088 0.000 1.123 15 L CA 0.572 55.453 54.840 0.070 0.000 0.890 15 L CB -0.122 41.961 42.059 0.039 0.000 1.103 15 L HN 0.275 nan 8.230 nan 0.000 0.468 16 K N 0.193 120.664 120.400 0.119 0.000 2.385 16 K HA 0.552 4.876 4.320 0.006 0.000 0.248 16 K C -0.630 176.107 176.600 0.228 0.000 0.955 16 K CA -0.785 55.581 56.287 0.132 0.000 0.816 16 K CB 2.470 35.029 32.500 0.098 0.000 1.250 16 K HN -0.155 nan 8.250 nan 0.000 0.434 17 I N 2.919 123.601 120.570 0.186 0.000 2.710 17 I HA -0.010 4.164 4.170 0.006 0.000 0.286 17 I C -0.260 176.059 176.117 0.337 0.000 1.181 17 I CA 0.325 61.758 61.300 0.222 0.000 1.430 17 I CB -0.199 37.864 38.000 0.106 0.000 1.367 17 I HN 0.597 nan 8.210 nan 0.000 0.577 18 Y N 4.016 124.432 120.300 0.193 0.000 2.728 18 Y HA 0.659 5.212 4.550 0.006 0.000 0.330 18 Y C -1.538 174.459 175.900 0.162 0.000 1.234 18 Y CA -1.811 56.391 58.100 0.169 0.000 1.070 18 Y CB 1.006 39.527 38.460 0.101 0.000 1.300 18 Y HN 0.285 nan 8.280 nan 0.000 0.467 19 K N 2.170 122.578 120.400 0.013 0.000 2.274 19 K HA 0.275 4.599 4.320 0.006 0.000 0.262 19 K C -1.134 175.421 176.600 -0.076 0.000 0.961 19 K CA -0.834 55.338 56.287 -0.192 0.000 0.833 19 K CB 1.674 34.044 32.500 -0.217 0.000 1.102 19 K HN 0.808 nan 8.250 nan 0.000 0.436 20 D N 0.974 121.278 120.400 -0.160 0.000 2.314 20 D HA -0.093 4.551 4.640 0.006 0.000 0.252 20 D C 1.293 177.597 176.300 0.006 0.000 1.295 20 D CA -0.566 53.448 54.000 0.023 0.000 0.995 20 D CB 0.109 40.928 40.800 0.033 0.000 1.125 20 D HN 0.670 nan 8.370 nan 0.000 0.537 21 c N -2.379 116.249 118.600 0.047 0.000 2.456 21 c HA 0.079 4.653 4.570 0.006 0.000 0.279 21 c C 1.682 175.738 174.090 -0.056 0.000 1.427 21 c CA -0.107 56.225 56.329 0.006 0.000 1.778 21 c CB -0.872 41.656 42.510 0.030 0.000 1.842 21 c HN 0.469 nan 8.230 nan 0.000 0.531 22 E N 0.935 121.077 120.200 -0.096 0.000 2.435 22 E HA 0.169 4.523 4.350 0.006 0.000 0.195 22 E C 1.985 178.239 176.600 -0.576 0.000 1.029 22 E CA 1.000 57.247 56.400 -0.255 0.000 0.865 22 E CB -0.110 29.477 29.700 -0.188 0.000 0.833 22 E HN 0.885 nan 8.360 nan 0.000 0.510 23 G N 0.908 109.455 108.800 -0.421 0.000 2.141 23 G HA2 -0.264 3.700 3.960 0.006 0.000 0.242 23 G HA3 -0.264 3.700 3.960 0.006 0.000 0.242 23 G C -0.229 174.367 174.900 -0.507 0.000 0.982 23 G CA 0.177 45.021 45.100 -0.427 0.000 0.662 23 G HN 0.152 nan 8.290 nan 0.000 0.527 24 Y N -0.433 119.728 120.300 -0.232 0.000 2.352 24 Y HA 0.656 5.209 4.550 0.005 0.000 0.326 24 Y C 0.712 176.378 175.900 -0.390 0.000 1.166 24 Y CA -1.888 56.030 58.100 -0.303 0.000 1.182 24 Y CB 0.506 38.868 38.460 -0.164 0.000 1.216 24 Y HN 0.140 nan 8.280 nan 0.000 0.474 25 Y N 1.193 121.527 120.300 0.057 0.000 2.544 25 Y HA 0.295 4.849 4.550 0.006 0.000 0.330 25 Y C 0.519 176.343 175.900 -0.127 0.000 1.136 25 Y CA 0.061 58.125 58.100 -0.061 0.000 1.417 25 Y CB 0.143 38.592 38.460 -0.018 0.000 1.229 25 Y HN 0.513 nan 8.280 nan 0.000 0.532 26 T N 4.535 119.006 114.554 -0.138 0.000 2.883 26 T HA 0.692 5.046 4.350 0.006 0.000 0.301 26 T C -1.067 173.536 174.700 -0.162 0.000 1.158 26 T CA -0.745 61.219 62.100 -0.227 0.000 1.007 26 T CB 2.078 70.658 68.868 -0.480 0.000 1.186 26 T HN 0.529 nan 8.240 nan 0.000 0.499 27 I N -0.398 120.239 120.570 0.111 0.000 3.195 27 I HA 0.556 4.729 4.170 0.006 0.000 0.313 27 I C 0.800 177.121 176.117 0.340 0.000 1.237 27 I CA 0.130 61.603 61.300 0.290 0.000 0.963 27 I CB 1.712 39.848 38.000 0.227 0.000 1.278 27 I HN 0.909 nan 8.210 nan 0.000 0.460 28 G N 4.094 113.068 108.800 0.290 0.000 2.591 28 G HA2 -0.302 3.662 3.960 0.006 0.000 0.298 28 G HA3 -0.302 3.662 3.960 0.006 0.000 0.298 28 G C -0.134 174.897 174.900 0.218 0.000 1.195 28 G CA 0.476 45.700 45.100 0.208 0.000 0.989 28 G HN 0.666 nan 8.290 nan 0.000 0.551 29 I N 2.425 123.119 120.570 0.207 0.000 2.317 29 I HA 0.503 4.676 4.170 0.006 0.000 0.286 29 I C 1.324 177.712 176.117 0.452 0.000 1.119 29 I CA 0.742 62.142 61.300 0.165 0.000 1.228 29 I CB 0.436 38.298 38.000 -0.231 0.000 1.476 29 I HN 1.775 nan 8.210 nan 0.000 0.514 30 G N 3.135 112.203 108.800 0.446 0.000 2.221 30 G HA2 -0.344 3.620 3.960 0.006 0.000 0.265 30 G HA3 -0.344 3.620 3.960 0.006 0.000 0.265 30 G C 0.106 175.159 174.900 0.255 0.000 1.041 30 G CA -0.006 45.376 45.100 0.470 0.000 0.807 30 G HN 0.765 nan 8.290 nan 0.000 0.502 31 H N -0.469 118.704 119.070 0.171 0.000 2.846 31 H HA 0.537 5.096 4.556 0.006 0.000 0.278 31 H C 0.639 175.964 175.328 -0.004 0.000 1.117 31 H CA -0.724 55.360 56.048 0.059 0.000 1.406 31 H CB 0.505 30.330 29.762 0.104 0.000 1.445 31 H HN 0.389 nan 8.280 nan 0.000 0.469 32 L N 5.769 126.625 121.223 -0.611 0.000 2.410 32 L HA 0.090 4.434 4.340 0.006 0.000 0.273 32 L C -0.125 176.487 176.870 -0.431 0.000 1.144 32 L CA 0.293 54.891 54.840 -0.405 0.000 0.863 32 L CB 0.358 42.221 42.059 -0.327 0.000 1.140 32 L HN 0.842 nan 8.230 nan 0.000 0.463 33 L N 3.120 124.259 121.223 -0.140 0.000 2.269 33 L HA 0.281 4.624 4.340 0.006 0.000 0.200 33 L C 0.774 177.623 176.870 -0.035 0.000 1.069 33 L CA 0.459 55.284 54.840 -0.025 0.000 0.804 33 L CB -0.030 42.077 42.059 0.080 0.000 0.987 33 L HN 0.716 nan 8.230 nan 0.000 0.468 34 T N -1.560 112.987 114.554 -0.012 0.000 2.942 34 T HA 0.235 4.588 4.350 0.006 0.000 0.327 34 T C -0.196 174.445 174.700 -0.097 0.000 1.360 34 T CA -0.638 61.444 62.100 -0.031 0.000 1.055 34 T CB 1.653 70.558 68.868 0.062 0.000 1.261 34 T HN -0.028 nan 8.240 nan 0.000 0.485 35 K N 1.166 121.437 120.400 -0.215 0.000 2.404 35 K HA 0.148 4.471 4.320 0.006 0.000 0.194 35 K C 0.986 177.596 176.600 0.017 0.000 1.023 35 K CA -0.044 56.028 56.287 -0.357 0.000 1.094 35 K CB 0.353 32.516 32.500 -0.563 0.000 0.841 35 K HN 0.511 nan 8.250 nan 0.000 0.523 36 S N 2.096 117.829 115.700 0.055 0.000 2.576 36 S HA 0.137 4.611 4.470 0.006 0.000 0.276 36 S C -1.873 172.855 174.600 0.213 0.000 1.339 36 S CA -1.231 57.035 58.200 0.110 0.000 1.039 36 S CB 0.888 64.136 63.200 0.080 0.000 0.902 36 S HN -0.071 nan 8.310 nan 0.000 0.516 37 P HA 0.129 nan 4.420 nan 0.000 0.253 37 P C -0.083 177.395 177.300 0.296 0.000 1.260 37 P CA 0.102 63.326 63.100 0.206 0.000 0.800 37 P CB -0.158 31.611 31.700 0.115 0.000 1.162 38 S N 0.131 115.980 115.700 0.249 0.000 2.451 38 S HA 0.274 4.748 4.470 0.006 0.000 0.301 38 S C 0.792 175.359 174.600 -0.055 0.000 1.116 38 S CA -0.723 57.549 58.200 0.120 0.000 1.093 38 S CB 0.995 64.225 63.200 0.050 0.000 1.017 38 S HN -0.129 nan 8.310 nan 0.000 0.482 39 L N 4.850 125.942 121.223 -0.219 0.000 2.141 39 L HA 0.091 4.435 4.340 0.006 0.000 0.209 39 L C 1.699 178.404 176.870 -0.275 0.000 1.094 39 L CA 1.819 56.353 54.840 -0.509 0.000 0.763 39 L CB -1.055 40.799 42.059 -0.340 0.000 0.908 39 L HN 0.732 nan 8.230 nan 0.000 0.437 40 N N 0.358 118.976 118.700 -0.137 0.000 2.084 40 N HA -0.112 4.632 4.740 0.006 0.000 0.190 40 N C 1.904 177.368 175.510 -0.078 0.000 1.030 40 N CA 1.611 54.608 53.050 -0.088 0.000 0.849 40 N CB -0.614 37.846 38.487 -0.046 0.000 1.012 40 N HN 0.487 nan 8.380 nan 0.000 0.423 41 A N 0.852 123.637 122.820 -0.060 0.000 1.908 41 A HA -0.050 4.274 4.320 0.006 0.000 0.218 41 A C 2.322 179.881 177.584 -0.041 0.000 1.181 41 A CA 2.100 54.118 52.037 -0.032 0.000 0.627 41 A CB -0.974 18.027 19.000 0.002 0.000 0.818 41 A HN 0.328 nan 8.150 nan 0.000 0.445 42 A N -0.379 122.385 122.820 -0.092 0.000 1.902 42 A HA -0.151 4.172 4.320 0.006 0.000 0.217 42 A C 2.123 179.664 177.584 -0.073 0.000 1.181 42 A CA 1.722 53.708 52.037 -0.086 0.000 0.623 42 A CB -0.406 18.441 19.000 -0.255 0.000 0.818 42 A HN 0.529 nan 8.150 nan 0.000 0.443 43 K N -0.272 120.063 120.400 -0.108 0.000 2.057 43 K HA -0.083 4.240 4.320 0.006 0.000 0.207 43 K C 2.392 178.973 176.600 -0.032 0.000 1.049 43 K CA 1.448 57.694 56.287 -0.067 0.000 0.931 43 K CB -0.247 32.208 32.500 -0.075 0.000 0.714 43 K HN 0.413 nan 8.250 nan 0.000 0.440 44 S N 1.011 116.693 115.700 -0.031 0.000 2.356 44 S HA -0.116 4.358 4.470 0.006 0.000 0.223 44 S C 1.744 176.343 174.600 -0.003 0.000 1.032 44 S CA 1.125 59.316 58.200 -0.015 0.000 1.005 44 S CB -0.092 63.099 63.200 -0.015 0.000 0.867 44 S HN 0.239 nan 8.310 nan 0.000 0.449 45 E N 1.063 121.263 120.200 0.001 0.000 2.085 45 E HA -0.127 4.226 4.350 0.006 0.000 0.194 45 E C 2.051 178.673 176.600 0.036 0.000 0.994 45 E CA 0.632 57.044 56.400 0.020 0.000 0.801 45 E CB -0.635 29.080 29.700 0.025 0.000 0.743 45 E HN 0.351 nan 8.360 nan 0.000 0.453 46 L N 1.747 122.988 121.223 0.030 0.000 1.989 46 L HA -0.191 4.153 4.340 0.006 0.000 0.211 46 L C 1.581 178.462 176.870 0.019 0.000 1.071 46 L CA 2.029 56.892 54.840 0.037 0.000 0.749 46 L CB -0.684 41.394 42.059 0.031 0.000 0.890 46 L HN -0.054 nan 8.230 nan 0.000 0.431 47 D N -0.265 120.141 120.400 0.009 0.000 2.104 47 D HA -0.248 4.395 4.640 0.006 0.000 0.194 47 D C 2.093 178.396 176.300 0.005 0.000 0.994 47 D CA 1.753 55.756 54.000 0.004 0.000 0.830 47 D CB -0.146 40.654 40.800 0.000 0.000 0.959 47 D HN 0.505 nan 8.370 nan 0.000 0.452 48 K N 1.186 121.590 120.400 0.008 0.000 1.991 48 K HA -0.149 4.175 4.320 0.006 0.000 0.212 48 K C 2.073 178.678 176.600 0.009 0.000 1.049 48 K CA 1.981 58.272 56.287 0.008 0.000 0.932 48 K CB -0.367 32.139 32.500 0.009 0.000 0.717 48 K HN 0.003 nan 8.250 nan 0.000 0.441 49 A N 1.220 124.050 122.820 0.016 0.000 1.908 49 A HA -0.133 4.190 4.320 0.006 0.000 0.218 49 A C 2.293 179.866 177.584 -0.018 0.000 1.181 49 A CA 1.792 53.833 52.037 0.006 0.000 0.627 49 A CB -0.620 18.393 19.000 0.022 0.000 0.818 49 A HN 0.450 nan 8.150 nan 0.000 0.445 50 I N -1.976 118.585 120.570 -0.014 0.000 2.333 50 I HA -0.008 4.165 4.170 0.006 0.000 0.246 50 I C 1.996 178.109 176.117 -0.007 0.000 1.106 50 I CA 1.491 62.781 61.300 -0.015 0.000 1.411 50 I CB -0.595 37.399 38.000 -0.010 0.000 1.082 50 I HN 0.555 nan 8.210 nan 0.000 0.420 51 G N 1.756 110.554 108.800 -0.003 0.000 2.159 51 G HA2 -0.243 3.720 3.960 0.006 0.000 0.227 51 G HA3 -0.243 3.720 3.960 0.006 0.000 0.227 51 G C 0.294 175.194 174.900 0.000 0.000 0.986 51 G CA 0.328 45.428 45.100 -0.001 0.000 0.651 51 G HN 0.544 nan 8.290 nan 0.000 0.523 52 R N -1.461 119.039 120.500 0.000 0.000 2.781 52 R HA 0.658 5.002 4.340 0.006 0.000 0.269 52 R C -0.695 175.606 176.300 0.001 0.000 1.025 52 R CA -0.927 55.174 56.100 0.001 0.000 0.914 52 R CB 0.228 30.529 30.300 0.002 0.000 1.236 52 R HN 0.011 nan 8.270 nan 0.000 0.465 53 N N 0.128 118.829 118.700 0.001 0.000 2.421 53 N HA 0.052 4.795 4.740 0.006 0.000 0.260 53 N C 0.213 175.724 175.510 0.003 0.000 1.173 53 N CA 0.138 53.189 53.050 0.001 0.000 0.960 53 N CB 1.040 39.527 38.487 0.000 0.000 1.273 53 N HN 0.753 nan 8.380 nan 0.000 0.497 54 T N -0.109 114.448 114.554 0.004 0.000 3.014 54 T HA -0.008 4.345 4.350 0.006 0.000 0.263 54 T C 0.956 175.660 174.700 0.007 0.000 1.078 54 T CA 0.109 62.214 62.100 0.007 0.000 1.135 54 T CB -0.160 68.714 68.868 0.011 0.000 0.895 54 T HN 0.572 nan 8.240 nan 0.000 0.480 55 N N 0.897 119.599 118.700 0.003 0.000 2.735 55 N HA -0.162 4.582 4.740 0.006 0.000 0.248 55 N C 0.938 176.451 175.510 0.004 0.000 1.083 55 N CA 1.377 54.428 53.050 0.001 0.000 0.703 55 N CB -1.477 37.011 38.487 0.002 0.000 1.005 55 N HN 1.038 nan 8.380 nan 0.000 0.550 56 G N -2.664 106.140 108.800 0.006 0.000 2.176 56 G HA2 -0.151 3.812 3.960 0.006 0.000 0.253 56 G HA3 -0.151 3.812 3.960 0.006 0.000 0.253 56 G C 0.152 175.071 174.900 0.033 0.000 0.979 56 G CA 0.701 45.809 45.100 0.015 0.000 0.641 56 G HN 1.593 nan 8.290 nan 0.000 0.530 57 V N -0.216 119.715 119.914 0.029 0.000 2.789 57 V HA 0.907 5.031 4.120 0.006 0.000 0.311 57 V C 0.032 176.145 176.094 0.032 0.000 1.073 57 V CA -0.597 61.725 62.300 0.037 0.000 0.921 57 V CB 1.995 33.838 31.823 0.032 0.000 1.009 57 V HN 1.138 nan 8.190 nan 0.000 0.426 58 I N 1.997 122.590 120.570 0.039 0.000 3.264 58 I HA 0.928 5.102 4.170 0.006 0.000 0.309 58 I C 0.260 176.393 176.117 0.028 0.000 1.099 58 I CA -0.430 60.888 61.300 0.031 0.000 0.989 58 I CB 2.149 40.170 38.000 0.034 0.000 1.250 58 I HN 0.860 nan 8.210 nan 0.000 0.478 59 T N -1.479 113.088 114.554 0.022 0.000 2.944 59 T HA 0.307 4.661 4.350 0.006 0.000 0.284 59 T C 0.800 175.514 174.700 0.023 0.000 1.010 59 T CA -0.436 61.676 62.100 0.020 0.000 1.025 59 T CB 1.659 70.536 68.868 0.015 0.000 1.079 59 T HN 0.951 nan 8.240 nan 0.000 0.516 60 K N 0.710 121.121 120.400 0.018 0.000 2.074 60 K HA -0.219 4.104 4.320 0.006 0.000 0.209 60 K C 1.174 177.790 176.600 0.025 0.000 1.048 60 K CA 2.484 58.781 56.287 0.018 0.000 0.926 60 K CB -0.558 31.947 32.500 0.008 0.000 0.713 60 K HN 0.772 nan 8.250 nan 0.000 0.444 61 D N 0.372 120.786 120.400 0.024 0.000 2.183 61 D HA -0.104 4.539 4.640 0.006 0.000 0.203 61 D C 1.528 177.851 176.300 0.038 0.000 0.969 61 D CA 0.979 54.998 54.000 0.032 0.000 0.842 61 D CB 0.048 40.863 40.800 0.025 0.000 0.957 61 D HN 0.407 nan 8.370 nan 0.000 0.484 62 E N 0.685 120.902 120.200 0.029 0.000 2.077 62 E HA -0.177 4.177 4.350 0.006 0.000 0.193 62 E C 2.184 178.805 176.600 0.034 0.000 0.989 62 E CA 1.019 57.433 56.400 0.023 0.000 0.800 62 E CB -0.113 29.595 29.700 0.013 0.000 0.746 62 E HN 0.317 nan 8.360 nan 0.000 0.452 63 A N 1.087 123.937 122.820 0.049 0.000 1.902 63 A HA -0.255 4.069 4.320 0.006 0.000 0.217 63 A C 2.025 179.694 177.584 0.140 0.000 1.181 63 A CA 1.700 53.784 52.037 0.079 0.000 0.623 63 A CB -0.415 18.624 19.000 0.064 0.000 0.818 63 A HN 0.105 nan 8.150 nan 0.000 0.443 64 E N 0.013 120.288 120.200 0.124 0.000 2.110 64 E HA -0.141 4.213 4.350 0.006 0.000 0.193 64 E C 2.035 178.766 176.600 0.218 0.000 0.988 64 E CA 1.551 58.061 56.400 0.183 0.000 0.804 64 E CB -0.103 29.664 29.700 0.112 0.000 0.745 64 E HN 0.643 nan 8.360 nan 0.000 0.458 65 K N -0.275 120.203 120.400 0.131 0.000 2.025 65 K HA -0.066 4.258 4.320 0.006 0.000 0.207 65 K C 2.220 178.881 176.600 0.101 0.000 1.049 65 K CA 1.030 57.376 56.287 0.097 0.000 0.933 65 K CB -0.196 32.333 32.500 0.049 0.000 0.714 65 K HN 0.148 nan 8.250 nan 0.000 0.438 66 L N 0.135 121.402 121.223 0.074 0.000 2.046 66 L HA -0.194 4.150 4.340 0.006 0.000 0.208 66 L C 2.411 179.400 176.870 0.197 0.000 1.077 66 L CA 1.008 55.862 54.840 0.024 0.000 0.747 66 L CB -0.362 41.600 42.059 -0.163 0.000 0.896 66 L HN 0.115 nan 8.230 nan 0.000 0.432 67 F N 1.337 121.370 119.950 0.139 0.000 2.134 67 F HA -0.267 4.263 4.527 0.006 0.000 0.299 67 F C 2.338 178.283 175.800 0.241 0.000 1.097 67 F CA 1.999 60.142 58.000 0.237 0.000 1.264 67 F CB -0.421 38.707 39.000 0.212 0.000 1.001 67 F HN 0.151 nan 8.300 nan 0.000 0.479 68 N N -0.121 118.668 118.700 0.149 0.000 2.120 68 N HA -0.205 4.538 4.740 0.006 0.000 0.188 68 N C 1.782 177.313 175.510 0.034 0.000 1.024 68 N CA 1.737 54.833 53.050 0.077 0.000 0.852 68 N CB -0.267 38.300 38.487 0.133 0.000 1.003 68 N HN 0.472 nan 8.380 nan 0.000 0.424 69 Q N -0.501 119.334 119.800 0.058 0.000 2.124 69 Q HA -0.117 4.226 4.340 0.006 0.000 0.202 69 Q C 1.038 177.058 176.000 0.033 0.000 0.977 69 Q CA 1.402 57.231 55.803 0.043 0.000 0.850 69 Q CB 0.003 28.769 28.738 0.047 0.000 0.901 69 Q HN 0.494 nan 8.270 nan 0.000 0.429 70 D N -0.197 120.240 120.400 0.062 0.000 2.144 70 D HA -0.104 4.539 4.640 0.006 0.000 0.200 70 D C 1.942 178.272 176.300 0.051 0.000 0.978 70 D CA 0.765 54.794 54.000 0.048 0.000 0.833 70 D CB -0.061 40.789 40.800 0.085 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 1.062 120.941 119.914 -0.059 0.000 2.343 71 V HA -0.246 3.878 4.120 0.006 0.000 0.247 71 V C 2.135 178.185 176.094 -0.072 0.000 1.051 71 V CA 1.906 64.099 62.300 -0.177 0.000 1.036 71 V CB -0.484 30.923 31.823 -0.694 0.000 0.654 71 V HN 0.113 nan 8.190 nan 0.000 0.451 72 D N 0.250 120.633 120.400 -0.029 0.000 2.123 72 D HA -0.179 4.464 4.640 0.006 0.000 0.196 72 D C 2.096 178.387 176.300 -0.015 0.000 0.992 72 D CA 1.557 55.556 54.000 -0.001 0.000 0.833 72 D CB -0.148 40.663 40.800 0.018 0.000 0.954 72 D HN 0.385 nan 8.370 nan 0.000 0.455 73 A N 0.315 123.126 122.820 -0.015 0.000 1.933 73 A HA 0.041 4.364 4.320 0.006 0.000 0.218 73 A C 2.356 179.921 177.584 -0.032 0.000 1.175 73 A CA 2.040 54.062 52.037 -0.025 0.000 0.628 73 A CB -1.026 17.956 19.000 -0.030 0.000 0.814 73 A HN 0.344 nan 8.150 nan 0.000 0.444 74 A N -0.539 122.272 122.820 -0.015 0.000 1.877 74 A HA -0.000 4.323 4.320 0.006 0.000 0.216 74 A C 2.225 179.782 177.584 -0.044 0.000 1.186 74 A CA 1.793 53.830 52.037 -0.001 0.000 0.620 74 A CB -0.945 18.106 19.000 0.085 0.000 0.822 74 A HN 0.391 nan 8.150 nan 0.000 0.443 75 V N -0.272 119.605 119.914 -0.062 0.000 2.343 75 V HA -0.248 3.876 4.120 0.006 0.000 0.247 75 V C 2.613 178.630 176.094 -0.128 0.000 1.051 75 V CA 2.261 64.489 62.300 -0.121 0.000 1.036 75 V CB -0.807 30.966 31.823 -0.083 0.000 0.654 75 V HN 0.556 nan 8.190 nan 0.000 0.451 76 R N 0.126 120.580 120.500 -0.076 0.000 2.083 76 R HA -0.150 4.194 4.340 0.006 0.000 0.237 76 R C 2.382 178.641 176.300 -0.069 0.000 1.137 76 R CA 1.746 57.807 56.100 -0.065 0.000 0.951 76 R CB -0.794 29.481 30.300 -0.041 0.000 0.851 76 R HN 0.579 nan 8.270 nan 0.000 0.434 77 G N 0.134 108.897 108.800 -0.061 0.000 2.443 77 G HA2 -0.181 3.783 3.960 0.006 0.000 0.219 77 G HA3 -0.181 3.783 3.960 0.006 0.000 0.219 77 G C 1.372 176.236 174.900 -0.059 0.000 1.131 77 G CA 0.419 45.488 45.100 -0.052 0.000 0.775 77 G HN 0.220 nan 8.290 nan 0.000 0.547 78 I N 0.233 120.748 120.570 -0.092 0.000 2.163 78 I HA -0.082 4.091 4.170 0.006 0.000 0.240 78 I C 2.623 178.667 176.117 -0.121 0.000 1.081 78 I CA 0.675 61.908 61.300 -0.111 0.000 1.353 78 I CB -0.193 37.675 38.000 -0.219 0.000 1.054 78 I HN 0.104 nan 8.210 nan 0.000 0.407 79 L N 0.733 121.858 121.223 -0.163 0.000 2.127 79 L HA -0.197 4.146 4.340 0.006 0.000 0.211 79 L C 2.667 179.500 176.870 -0.061 0.000 1.089 79 L CA 1.421 56.186 54.840 -0.125 0.000 0.757 79 L CB -0.568 41.410 42.059 -0.135 0.000 0.899 79 L HN 0.394 nan 8.230 nan 0.000 0.434 80 R N -0.709 119.758 120.500 -0.054 0.000 2.254 80 R HA 0.028 4.372 4.340 0.006 0.000 0.195 80 R C 0.937 177.222 176.300 -0.024 0.000 0.957 80 R CA 0.040 56.120 56.100 -0.033 0.000 1.024 80 R CB -0.059 30.222 30.300 -0.031 0.000 0.952 80 R HN 0.137 nan 8.270 nan 0.000 0.484 81 N N 0.935 119.620 118.700 -0.025 0.000 2.422 81 N HA 0.099 4.843 4.740 0.006 0.000 0.264 81 N C 0.318 175.826 175.510 -0.002 0.000 1.063 81 N CA 0.339 53.381 53.050 -0.013 0.000 0.959 81 N CB 1.802 40.283 38.487 -0.010 0.000 1.087 81 N HN 0.323 nan 8.380 nan 0.000 0.483 82 A N 4.047 126.867 122.820 -0.000 0.000 2.070 82 A HA -0.117 4.206 4.320 0.006 0.000 0.220 82 A C 1.900 179.491 177.584 0.012 0.000 1.159 82 A CA 1.350 53.391 52.037 0.006 0.000 0.656 82 A CB 0.017 19.019 19.000 0.002 0.000 0.800 82 A HN 0.608 nan 8.150 nan 0.000 0.453 83 K N -0.683 119.724 120.400 0.012 0.000 2.243 83 K HA 0.261 4.585 4.320 0.006 0.000 0.201 83 K C 1.545 178.165 176.600 0.033 0.000 1.051 83 K CA 0.672 56.970 56.287 0.018 0.000 0.970 83 K CB -0.101 32.407 32.500 0.014 0.000 0.755 83 K HN 0.526 nan 8.250 nan 0.000 0.465 84 L N -0.629 120.615 121.223 0.035 0.000 2.286 84 L HA 0.133 4.476 4.340 0.006 0.000 0.203 84 L C 2.190 179.113 176.870 0.088 0.000 1.068 84 L CA 0.305 55.181 54.840 0.059 0.000 0.811 84 L CB -0.320 41.764 42.059 0.042 0.000 0.989 84 L HN 0.030 nan 8.230 nan 0.000 0.467 85 K N 1.140 121.572 120.400 0.054 0.000 2.034 85 K HA -0.189 4.135 4.320 0.006 0.000 0.214 85 K C -0.572 176.105 176.600 0.128 0.000 1.051 85 K CA 2.081 58.411 56.287 0.071 0.000 0.931 85 K CB -0.832 31.684 32.500 0.026 0.000 0.715 85 K HN 0.144 nan 8.250 nan 0.000 0.446 86 P HA -0.126 nan 4.420 nan 0.000 0.217 86 P C 1.518 178.874 177.300 0.093 0.000 1.150 86 P CA 1.078 64.226 63.100 0.080 0.000 0.832 86 P CB -0.057 31.672 31.700 0.047 0.000 0.787 87 V N -0.635 119.339 119.914 0.099 0.000 2.261 87 V HA -0.274 3.850 4.120 0.006 0.000 0.246 87 V C 2.567 178.743 176.094 0.136 0.000 1.047 87 V CA 1.924 64.281 62.300 0.095 0.000 1.015 87 V CB -1.659 30.210 31.823 0.077 0.000 0.642 87 V HN -0.020 nan 8.190 nan 0.000 0.446 88 Y N 1.572 121.903 120.300 0.052 0.000 2.114 88 Y HA -0.304 4.251 4.550 0.008 0.000 0.282 88 Y C 2.418 178.353 175.900 0.058 0.000 1.165 88 Y CA 2.256 60.393 58.100 0.062 0.000 1.148 88 Y CB -0.392 38.100 38.460 0.052 0.000 0.972 88 Y HN 0.319 nan 8.280 nan 0.000 0.504 89 D N -0.809 119.732 120.400 0.235 0.000 2.178 89 D HA -0.156 4.487 4.640 0.006 0.000 0.201 89 D C 2.349 178.665 176.300 0.027 0.000 0.980 89 D CA 1.591 55.666 54.000 0.126 0.000 0.842 89 D CB -0.438 40.441 40.800 0.133 0.000 0.948 89 D HN 0.503 nan 8.370 nan 0.000 0.472 90 S N -0.643 115.078 115.700 0.036 0.000 2.527 90 S HA 0.039 4.513 4.470 0.006 0.000 0.222 90 S C 1.015 175.640 174.600 0.042 0.000 0.985 90 S CA -0.179 58.043 58.200 0.036 0.000 0.921 90 S CB -0.059 63.168 63.200 0.045 0.000 0.772 90 S HN 0.077 nan 8.310 nan 0.000 0.529 91 L N 2.391 123.612 121.223 -0.002 0.000 2.421 91 L HA 0.412 4.756 4.340 0.006 0.000 0.263 91 L C 0.268 177.098 176.870 -0.067 0.000 1.122 91 L CA -0.897 53.948 54.840 0.008 0.000 0.804 91 L CB 0.651 42.702 42.059 -0.014 0.000 1.150 91 L HN 0.347 nan 8.230 nan 0.000 0.457 92 D N 0.259 120.622 120.400 -0.061 0.000 2.398 92 D HA 0.268 4.912 4.640 0.006 0.000 0.247 92 D C 0.872 177.086 176.300 -0.143 0.000 1.227 92 D CA -0.065 53.878 54.000 -0.095 0.000 0.980 92 D CB 0.905 41.642 40.800 -0.106 0.000 1.106 92 D HN 0.536 nan 8.370 nan 0.000 0.493 93 A N 0.310 123.062 122.820 -0.115 0.000 1.892 93 A HA -0.170 4.153 4.320 0.006 0.000 0.218 93 A C 2.187 179.694 177.584 -0.129 0.000 1.188 93 A CA 1.747 53.730 52.037 -0.090 0.000 0.631 93 A CB -1.147 17.848 19.000 -0.009 0.000 0.822 93 A HN 0.436 nan 8.150 nan 0.000 0.447 94 V N -0.246 119.522 119.914 -0.244 0.000 2.358 94 V HA -0.240 3.883 4.120 0.006 0.000 0.246 94 V C 2.625 178.421 176.094 -0.497 0.000 1.047 94 V CA 2.237 64.219 62.300 -0.531 0.000 1.035 94 V CB -0.756 30.570 31.823 -0.827 0.000 0.658 94 V HN 0.531 nan 8.190 nan 0.000 0.452 95 R N -0.574 119.714 120.500 -0.352 0.000 2.148 95 R HA -0.064 4.280 4.340 0.006 0.000 0.227 95 R C 2.501 178.755 176.300 -0.077 0.000 1.103 95 R CA 0.956 56.927 56.100 -0.214 0.000 0.983 95 R CB -0.268 29.985 30.300 -0.079 0.000 0.874 95 R HN 0.455 nan 8.270 nan 0.000 0.451 96 R N -0.138 120.283 120.500 -0.132 0.000 2.096 96 R HA -0.116 4.227 4.340 0.006 0.000 0.235 96 R C 2.315 178.625 176.300 0.016 0.000 1.127 96 R CA 1.459 57.483 56.100 -0.128 0.000 0.968 96 R CB -0.351 29.760 30.300 -0.315 0.000 0.861 96 R HN 0.273 nan 8.270 nan 0.000 0.440 97 c N -0.075 118.503 118.600 -0.038 0.000 2.413 97 c HA -0.094 4.479 4.570 0.006 0.000 0.277 97 c C 2.859 176.909 174.090 -0.068 0.000 1.265 97 c CA 0.786 57.122 56.329 0.012 0.000 1.752 97 c CB -0.956 41.635 42.510 0.134 0.000 1.998 97 c HN 0.579 nan 8.230 nan 0.000 0.489 98 A N -0.083 122.589 122.820 -0.247 0.000 1.969 98 A HA -0.099 4.224 4.320 0.006 0.000 0.218 98 A C 2.020 179.528 177.584 -0.128 0.000 1.169 98 A CA 1.448 53.218 52.037 -0.445 0.000 0.635 98 A CB -0.492 17.697 19.000 -1.352 0.000 0.810 98 A HN 0.529 nan 8.150 nan 0.000 0.445 99 L N -0.421 120.896 121.223 0.155 0.000 2.156 99 L HA 0.030 4.373 4.340 0.006 0.000 0.208 99 L C 2.089 179.078 176.870 0.199 0.000 1.095 99 L CA 1.416 56.459 54.840 0.339 0.000 0.770 99 L CB -0.304 41.989 42.059 0.390 0.000 0.914 99 L HN 0.394 nan 8.230 nan 0.000 0.439 100 I N -0.302 120.364 120.570 0.160 0.000 2.252 100 I HA -0.267 3.906 4.170 0.006 0.000 0.245 100 I C 2.361 178.529 176.117 0.085 0.000 1.102 100 I CA 1.123 62.488 61.300 0.108 0.000 1.385 100 I CB -0.583 37.459 38.000 0.071 0.000 1.064 100 I HN 0.410 nan 8.210 nan 0.000 0.414 101 N N 1.327 120.054 118.700 0.044 0.000 2.036 101 N HA -0.229 4.515 4.740 0.006 0.000 0.195 101 N C 1.951 177.540 175.510 0.132 0.000 1.037 101 N CA 1.919 55.002 53.050 0.055 0.000 0.855 101 N CB -0.134 38.373 38.487 0.033 0.000 1.033 101 N HN 0.274 nan 8.380 nan 0.000 0.423 102 M N 0.001 119.642 119.600 0.069 0.000 2.086 102 M HA -0.149 4.335 4.480 0.006 0.000 0.261 102 M C 2.272 178.571 176.300 -0.002 0.000 1.067 102 M CA 1.167 56.431 55.300 -0.060 0.000 1.116 102 M CB -0.319 32.205 32.600 -0.128 0.000 1.348 102 M HN -0.031 nan 8.290 nan 0.000 0.407 103 V N 0.086 120.039 119.914 0.064 0.000 2.287 103 V HA -0.289 3.835 4.120 0.006 0.000 0.248 103 V C 2.148 178.294 176.094 0.087 0.000 1.053 103 V CA 2.058 64.395 62.300 0.062 0.000 1.027 103 V CB -0.849 31.008 31.823 0.056 0.000 0.646 103 V HN 0.385 nan 8.190 nan 0.000 0.447 104 F N 0.540 120.479 119.950 -0.020 0.000 2.126 104 F HA -0.263 4.268 4.527 0.006 0.000 0.299 104 F C 2.546 178.357 175.800 0.018 0.000 1.096 104 F CA 2.457 60.451 58.000 -0.010 0.000 1.255 104 F CB -0.163 38.834 39.000 -0.006 0.000 0.997 104 F HN 0.147 nan 8.300 nan 0.000 0.479 105 Q N -0.035 119.930 119.800 0.274 0.000 2.033 105 Q HA -0.136 4.207 4.340 0.006 0.000 0.196 105 Q C 2.013 178.047 176.000 0.057 0.000 0.970 105 Q CA 1.871 57.786 55.803 0.187 0.000 0.828 105 Q CB -0.037 28.849 28.738 0.246 0.000 0.895 105 Q HN 0.613 nan 8.270 nan 0.000 0.440 106 M N -2.147 117.463 119.600 0.016 0.000 2.414 106 M HA 0.420 4.904 4.480 0.006 0.000 0.251 106 M C 0.580 176.871 176.300 -0.014 0.000 1.116 106 M CA 0.488 55.792 55.300 0.007 0.000 1.056 106 M CB 1.295 33.892 32.600 -0.005 0.000 1.388 106 M HN 0.111 nan 8.290 nan 0.000 0.487 107 G N 1.477 110.261 108.800 -0.027 0.000 2.663 107 G HA2 -0.165 3.799 3.960 0.006 0.000 0.686 107 G HA3 -0.165 3.799 3.960 0.006 0.000 0.686 107 G C -0.176 174.715 174.900 -0.016 0.000 1.246 107 G CA -0.077 45.000 45.100 -0.039 0.000 0.795 107 G HN 0.406 nan 8.290 nan 0.000 0.627 108 E N -0.662 119.525 120.200 -0.022 0.000 2.051 108 E HA -0.159 4.195 4.350 0.006 0.000 0.192 108 E C 2.581 179.177 176.600 -0.006 0.000 0.991 108 E CA 2.102 58.495 56.400 -0.011 0.000 0.799 108 E CB -0.133 29.552 29.700 -0.024 0.000 0.748 108 E HN 0.644 nan 8.360 nan 0.000 0.449 109 T N -0.698 113.844 114.554 -0.020 0.000 2.867 109 T HA -0.054 4.300 4.350 0.006 0.000 0.268 109 T C 1.744 176.425 174.700 -0.032 0.000 1.057 109 T CA 0.850 62.934 62.100 -0.026 0.000 1.136 109 T CB -0.349 68.498 68.868 -0.035 0.000 0.874 109 T HN 0.290 nan 8.240 nan 0.000 0.466 110 G N 1.482 110.272 108.800 -0.018 0.000 2.414 110 G HA2 -0.139 3.825 3.960 0.006 0.000 0.215 110 G HA3 -0.139 3.825 3.960 0.006 0.000 0.215 110 G C 1.654 176.568 174.900 0.023 0.000 1.188 110 G CA 0.763 45.853 45.100 -0.017 0.000 0.783 110 G HN 0.442 nan 8.290 nan 0.000 0.537 111 V N 1.719 121.700 119.914 0.111 0.000 2.427 111 V HA -0.087 4.037 4.120 0.006 0.000 0.248 111 V C 3.287 179.502 176.094 0.202 0.000 1.051 111 V CA 1.755 64.212 62.300 0.261 0.000 1.048 111 V CB -0.829 31.068 31.823 0.124 0.000 0.666 111 V HN 0.453 nan 8.190 nan 0.000 0.456 112 A N 0.672 123.534 122.820 0.069 0.000 2.131 112 A HA -0.064 4.260 4.320 0.006 0.000 0.220 112 A C 2.247 179.826 177.584 -0.008 0.000 1.158 112 A CA 1.630 53.686 52.037 0.032 0.000 0.665 112 A CB -0.831 18.172 19.000 0.005 0.000 0.795 112 A HN 0.561 nan 8.150 nan 0.000 0.460 113 G N -2.007 106.739 108.800 -0.090 0.000 2.813 113 G HA2 0.158 4.121 3.960 0.006 0.000 0.209 113 G HA3 0.158 4.121 3.960 0.006 0.000 0.209 113 G C 0.340 175.081 174.900 -0.266 0.000 1.150 113 G CA -0.076 44.899 45.100 -0.208 0.000 0.785 113 G HN 0.388 nan 8.290 nan 0.000 0.535 114 F N 2.445 122.386 119.950 -0.015 0.000 2.733 114 F HA 0.218 4.748 4.527 0.006 0.000 0.344 114 F C 1.982 177.771 175.800 -0.018 0.000 1.179 114 F CA -0.312 57.682 58.000 -0.009 0.000 1.316 114 F CB -0.383 38.607 39.000 -0.015 0.000 1.577 114 F HN -0.068 nan 8.300 nan 0.000 0.591 115 T N -0.823 113.776 114.554 0.075 0.000 2.592 115 T HA -0.309 4.045 4.350 0.006 0.000 0.267 115 T C 2.026 176.753 174.700 0.045 0.000 1.060 115 T CA 1.966 64.092 62.100 0.044 0.000 1.167 115 T CB -0.132 68.740 68.868 0.008 0.000 0.863 115 T HN 0.375 nan 8.240 nan 0.000 0.431 116 N N 0.950 119.681 118.700 0.052 0.000 2.120 116 N HA -0.034 4.709 4.740 0.006 0.000 0.188 116 N C 2.259 177.782 175.510 0.022 0.000 1.024 116 N CA 1.251 54.320 53.050 0.031 0.000 0.852 116 N CB -0.546 37.960 38.487 0.032 0.000 1.003 116 N HN 0.341 nan 8.380 nan 0.000 0.424 117 S N 1.490 117.223 115.700 0.054 0.000 2.368 117 S HA 0.006 4.479 4.470 0.006 0.000 0.225 117 S C 2.186 176.752 174.600 -0.057 0.000 1.030 117 S CA 0.599 58.798 58.200 -0.003 0.000 0.999 117 S CB -0.273 62.931 63.200 0.006 0.000 0.844 117 S HN 0.245 nan 8.310 nan 0.000 0.459 118 L N 0.862 122.075 121.223 -0.016 0.000 2.012 118 L HA -0.134 4.210 4.340 0.006 0.000 0.210 118 L C 2.818 179.665 176.870 -0.039 0.000 1.073 118 L CA 1.393 56.215 54.840 -0.029 0.000 0.748 118 L CB -0.425 41.647 42.059 0.022 0.000 0.891 118 L HN 0.238 nan 8.230 nan 0.000 0.431 119 R N -0.608 119.875 120.500 -0.028 0.000 2.075 119 R HA -0.129 4.215 4.340 0.006 0.000 0.232 119 R C 2.324 178.578 176.300 -0.078 0.000 1.126 119 R CA 1.421 57.495 56.100 -0.043 0.000 0.963 119 R CB -0.252 30.028 30.300 -0.033 0.000 0.858 119 R HN 0.304 nan 8.270 nan 0.000 0.435 120 M N 0.312 119.863 119.600 -0.082 0.000 2.159 120 M HA -0.159 4.324 4.480 0.006 0.000 0.263 120 M C 2.119 178.307 176.300 -0.186 0.000 1.063 120 M CA 1.538 56.763 55.300 -0.124 0.000 1.110 120 M CB -0.153 32.392 32.600 -0.092 0.000 1.374 120 M HN 0.121 nan 8.290 nan 0.000 0.411 121 L N -0.392 120.753 121.223 -0.129 0.000 2.046 121 L HA -0.248 4.095 4.340 0.006 0.000 0.208 121 L C 2.592 179.400 176.870 -0.102 0.000 1.077 121 L CA 1.479 56.279 54.840 -0.066 0.000 0.747 121 L CB -0.653 41.354 42.059 -0.086 0.000 0.896 121 L HN 0.385 nan 8.230 nan 0.000 0.432 122 Q N 0.041 119.788 119.800 -0.088 0.000 2.291 122 Q HA -0.191 4.152 4.340 0.006 0.000 0.205 122 Q C 1.659 177.581 176.000 -0.130 0.000 0.970 122 Q CA 1.241 57.006 55.803 -0.064 0.000 0.876 122 Q CB 0.158 28.874 28.738 -0.037 0.000 0.935 122 Q HN 0.508 nan 8.270 nan 0.000 0.455 123 Q N -0.152 119.521 119.800 -0.212 0.000 2.204 123 Q HA 0.105 4.449 4.340 0.006 0.000 0.209 123 Q C -0.656 175.085 176.000 -0.432 0.000 0.861 123 Q CA -0.115 55.543 55.803 -0.242 0.000 0.971 123 Q CB 0.787 29.415 28.738 -0.183 0.000 1.095 123 Q HN 0.220 nan 8.270 nan 0.000 0.486 124 K N -0.110 119.847 120.400 -0.738 0.000 3.088 124 K HA -0.213 4.110 4.320 0.006 0.000 0.273 124 K C -0.587 175.139 176.600 -1.456 0.000 1.111 124 K CA 0.895 56.247 56.287 -1.559 0.000 0.803 124 K CB -1.762 30.210 32.500 -0.880 0.000 1.226 124 K HN 0.342 nan 8.250 nan 0.000 0.485 125 R N 0.289 120.277 120.500 -0.853 0.000 3.570 125 R HA 0.147 4.491 4.340 0.006 0.000 0.233 125 R C 0.930 177.070 176.300 -0.266 0.000 1.492 125 R CA -0.326 55.489 56.100 -0.476 0.000 1.504 125 R CB -0.358 29.782 30.300 -0.265 0.000 1.314 125 R HN 0.283 nan 8.270 nan 0.000 0.687 126 W N 0.492 121.781 121.300 -0.017 0.000 2.318 126 W HA -0.210 4.450 4.660 -0.001 0.000 0.313 126 W C 1.261 177.782 176.519 0.002 0.000 1.221 126 W CA 0.376 57.719 57.345 -0.003 0.000 1.266 126 W CB -0.034 29.434 29.460 0.013 0.000 1.150 126 W HN 0.349 nan 8.180 nan 0.000 0.496 127 D N 0.044 120.569 120.400 0.209 0.000 2.149 127 D HA -0.120 4.524 4.640 0.006 0.000 0.201 127 D C 1.800 178.140 176.300 0.066 0.000 0.972 127 D CA 1.248 55.322 54.000 0.122 0.000 0.835 127 D CB -0.378 40.474 40.800 0.087 0.000 0.966 127 D HN 0.260 nan 8.370 nan 0.000 0.476 128 E N 0.359 120.577 120.200 0.029 0.000 2.106 128 E HA -0.092 4.261 4.350 0.006 0.000 0.192 128 E C 2.055 178.662 176.600 0.012 0.000 0.984 128 E CA 0.937 57.339 56.400 0.003 0.000 0.806 128 E CB 0.004 29.686 29.700 -0.031 0.000 0.750 128 E HN 0.181 nan 8.360 nan 0.000 0.458 129 A N 1.369 124.205 122.820 0.027 0.000 1.877 129 A HA -0.173 4.150 4.320 0.006 0.000 0.216 129 A C 2.389 179.998 177.584 0.042 0.000 1.186 129 A CA 1.809 53.857 52.037 0.019 0.000 0.620 129 A CB -0.806 18.203 19.000 0.015 0.000 0.822 129 A HN 0.314 nan 8.150 nan 0.000 0.443 130 A N -0.629 122.243 122.820 0.087 0.000 1.883 130 A HA -0.051 4.272 4.320 0.006 0.000 0.217 130 A C 2.248 179.842 177.584 0.017 0.000 1.186 130 A CA 1.914 54.002 52.037 0.085 0.000 0.624 130 A CB -1.063 17.999 19.000 0.103 0.000 0.822 130 A HN 0.429 nan 8.150 nan 0.000 0.444 131 V N 0.919 120.836 119.914 0.005 0.000 2.343 131 V HA -0.276 3.847 4.120 0.006 0.000 0.247 131 V C 2.416 178.488 176.094 -0.038 0.000 1.051 131 V CA 2.140 64.421 62.300 -0.031 0.000 1.036 131 V CB -0.904 30.911 31.823 -0.014 0.000 0.654 131 V HN 0.619 nan 8.190 nan 0.000 0.451 132 N N -0.081 118.619 118.700 -0.001 0.000 2.120 132 N HA -0.101 4.642 4.740 0.006 0.000 0.188 132 N C 1.846 177.386 175.510 0.051 0.000 1.024 132 N CA 1.390 54.456 53.050 0.028 0.000 0.852 132 N CB -0.097 38.414 38.487 0.040 0.000 1.003 132 N HN 0.391 nan 8.380 nan 0.000 0.424 133 L N 0.705 121.948 121.223 0.034 0.000 2.141 133 L HA -0.074 4.269 4.340 0.006 0.000 0.209 133 L C 2.312 179.204 176.870 0.037 0.000 1.094 133 L CA 0.675 55.557 54.840 0.070 0.000 0.763 133 L CB -0.298 41.841 42.059 0.134 0.000 0.908 133 L HN 0.118 nan 8.230 nan 0.000 0.437 134 A N -0.113 122.595 122.820 -0.187 0.000 2.168 134 A HA -0.131 4.192 4.320 0.006 0.000 0.215 134 A C 2.079 179.386 177.584 -0.462 0.000 1.152 134 A CA 0.995 52.615 52.037 -0.696 0.000 0.716 134 A CB -0.244 18.324 19.000 -0.719 0.000 0.794 134 A HN 0.358 nan 8.150 nan 0.000 0.465 135 K N 0.906 121.240 120.400 -0.111 0.000 2.400 135 K HA 0.044 4.368 4.320 0.006 0.000 0.194 135 K C 0.885 177.566 176.600 0.136 0.000 1.033 135 K CA 0.519 56.811 56.287 0.008 0.000 1.021 135 K CB 0.084 32.602 32.500 0.031 0.000 0.808 135 K HN 0.566 nan 8.250 nan 0.000 0.505 136 S N 0.550 116.399 115.700 0.249 0.000 2.608 136 S HA 0.149 4.622 4.470 0.006 0.000 0.261 136 S C 0.969 175.774 174.600 0.341 0.000 1.314 136 S CA -0.583 57.856 58.200 0.397 0.000 0.992 136 S CB 1.307 64.932 63.200 0.708 0.000 0.935 136 S HN 0.113 nan 8.310 nan 0.000 0.564 137 R N -0.818 119.880 120.500 0.331 0.000 2.119 137 R HA 0.023 4.366 4.340 0.006 0.000 0.222 137 R C 2.048 178.529 176.300 0.301 0.000 1.088 137 R CA 1.145 57.394 56.100 0.249 0.000 0.984 137 R CB -0.399 30.016 30.300 0.192 0.000 0.884 137 R HN 0.863 nan 8.270 nan 0.000 0.447 138 W N 0.760 122.197 121.300 0.228 0.000 2.302 138 W HA -0.322 4.341 4.660 0.005 0.000 0.320 138 W C 1.820 178.443 176.519 0.173 0.000 1.241 138 W CA 1.557 59.026 57.345 0.206 0.000 1.264 138 W CB -0.969 28.653 29.460 0.270 0.000 1.154 138 W HN 0.125 nan 8.180 nan 0.000 0.483 139 Y N 1.755 121.933 120.300 -0.203 0.000 2.224 139 Y HA -0.270 4.284 4.550 0.006 0.000 0.289 139 Y C 2.123 177.893 175.900 -0.217 0.000 1.146 139 Y CA 2.789 60.639 58.100 -0.415 0.000 1.182 139 Y CB -0.923 37.408 38.460 -0.215 0.000 0.983 139 Y HN 0.089 nan 8.280 nan 0.000 0.524 140 N N -0.505 118.200 118.700 0.009 0.000 2.216 140 N HA -0.151 4.593 4.740 0.006 0.000 0.183 140 N C 1.657 177.097 175.510 -0.116 0.000 1.017 140 N CA 1.447 54.464 53.050 -0.056 0.000 0.861 140 N CB -0.161 38.365 38.487 0.064 0.000 0.986 140 N HN 0.497 nan 8.380 nan 0.000 0.428 141 Q N -0.655 119.104 119.800 -0.069 0.000 2.137 141 Q HA 0.116 4.459 4.340 0.006 0.000 0.198 141 Q C 0.140 176.073 176.000 -0.111 0.000 0.960 141 Q CA 0.703 56.468 55.803 -0.062 0.000 0.847 141 Q CB 0.388 29.133 28.738 0.012 0.000 0.915 141 Q HN 0.375 nan 8.270 nan 0.000 0.448 142 c N 1.357 119.838 118.600 -0.199 0.000 3.163 142 c HA 0.250 4.823 4.570 0.006 0.000 0.228 142 c C -1.496 172.352 174.090 -0.402 0.000 1.593 142 c CA -1.251 54.950 56.329 -0.214 0.000 1.489 142 c CB 0.061 42.518 42.510 -0.089 0.000 2.294 142 c HN 0.344 nan 8.230 nan 0.000 0.508 143 P HA -0.170 nan 4.420 nan 0.000 0.216 143 P C 1.270 178.310 177.300 -0.435 0.000 1.153 143 P CA 1.748 64.450 63.100 -0.662 0.000 0.858 143 P CB 0.245 31.611 31.700 -0.556 0.000 0.789 144 N N 0.032 118.570 118.700 -0.269 0.000 2.039 144 N HA -0.159 4.585 4.740 0.006 0.000 0.193 144 N C 2.065 177.482 175.510 -0.155 0.000 1.044 144 N CA 1.228 54.171 53.050 -0.180 0.000 0.847 144 N CB -0.843 37.571 38.487 -0.122 0.000 1.030 144 N HN 0.160 nan 8.380 nan 0.000 0.422 145 R N 1.061 121.490 120.500 -0.118 0.000 2.083 145 R HA -0.056 4.287 4.340 0.006 0.000 0.237 145 R C 2.091 178.364 176.300 -0.044 0.000 1.137 145 R CA 1.756 57.841 56.100 -0.025 0.000 0.951 145 R CB -0.395 29.949 30.300 0.073 0.000 0.851 145 R HN 0.188 nan 8.270 nan 0.000 0.434 146 A N 0.790 123.427 122.820 -0.305 0.000 1.933 146 A HA -0.164 4.159 4.320 0.006 0.000 0.218 146 A C 2.065 179.536 177.584 -0.189 0.000 1.175 146 A CA 1.702 53.382 52.037 -0.596 0.000 0.628 146 A CB -0.430 17.763 19.000 -1.344 0.000 0.814 146 A HN 0.411 nan 8.150 nan 0.000 0.444 147 K N -0.690 119.630 120.400 -0.134 0.000 2.057 147 K HA -0.115 4.208 4.320 0.006 0.000 0.207 147 K C 2.373 178.970 176.600 -0.004 0.000 1.049 147 K CA 1.403 57.691 56.287 0.001 0.000 0.931 147 K CB -0.170 32.302 32.500 -0.046 0.000 0.714 147 K HN 0.402 nan 8.250 nan 0.000 0.440 148 R N 0.193 120.662 120.500 -0.052 0.000 2.083 148 R HA -0.120 4.223 4.340 0.006 0.000 0.237 148 R C 2.262 178.597 176.300 0.059 0.000 1.137 148 R CA 1.420 57.468 56.100 -0.086 0.000 0.951 148 R CB -0.443 29.706 30.300 -0.250 0.000 0.851 148 R HN 0.036 nan 8.270 nan 0.000 0.434 149 V N 1.220 121.225 119.914 0.151 0.000 2.427 149 V HA -0.203 3.921 4.120 0.006 0.000 0.248 149 V C 2.216 178.361 176.094 0.084 0.000 1.051 149 V CA 1.553 63.952 62.300 0.164 0.000 1.048 149 V CB -0.316 31.715 31.823 0.348 0.000 0.666 149 V HN 0.277 nan 8.190 nan 0.000 0.456 150 I N -0.191 120.494 120.570 0.191 0.000 2.252 150 I HA -0.200 3.974 4.170 0.006 0.000 0.245 150 I C 2.505 178.704 176.117 0.137 0.000 1.102 150 I CA 1.618 63.059 61.300 0.235 0.000 1.385 150 I CB -0.566 37.556 38.000 0.203 0.000 1.064 150 I HN 0.278 nan 8.210 nan 0.000 0.414 151 T N 0.140 114.735 114.554 0.068 0.000 2.803 151 T HA -0.165 4.189 4.350 0.006 0.000 0.269 151 T C 1.860 176.550 174.700 -0.018 0.000 1.052 151 T CA 1.931 64.048 62.100 0.029 0.000 1.136 151 T CB -0.314 68.557 68.868 0.005 0.000 0.864 151 T HN 0.387 nan 8.240 nan 0.000 0.467 152 T N 1.548 116.070 114.554 -0.053 0.000 2.777 152 T HA -0.019 4.335 4.350 0.006 0.000 0.266 152 T C 1.512 176.063 174.700 -0.249 0.000 1.040 152 T CA 0.929 62.914 62.100 -0.191 0.000 1.141 152 T CB -0.415 68.310 68.868 -0.239 0.000 0.868 152 T HN 0.285 nan 8.240 nan 0.000 0.444 153 F N 1.210 121.096 119.950 -0.106 0.000 2.234 153 F HA 0.145 4.675 4.527 0.004 0.000 0.299 153 F C 2.538 178.210 175.800 -0.213 0.000 1.087 153 F CA 0.430 58.339 58.000 -0.151 0.000 1.340 153 F CB -0.385 38.619 39.000 0.006 0.000 1.031 153 F HN -0.020 nan 8.300 nan 0.000 0.500 154 R N -0.213 120.341 120.500 0.090 0.000 2.090 154 R HA -0.106 4.237 4.340 0.006 0.000 0.228 154 R C 2.150 178.386 176.300 -0.106 0.000 1.110 154 R CA 1.904 58.039 56.100 0.059 0.000 0.973 154 R CB -0.250 30.105 30.300 0.090 0.000 0.869 154 R HN 0.405 nan 8.270 nan 0.000 0.440 155 T N -4.813 109.649 114.554 -0.154 0.000 3.034 155 T HA 0.190 4.543 4.350 0.006 0.000 0.248 155 T C 1.356 175.870 174.700 -0.310 0.000 1.040 155 T CA 0.648 62.635 62.100 -0.188 0.000 1.107 155 T CB 0.696 69.498 68.868 -0.110 0.000 0.932 155 T HN 0.347 nan 8.240 nan 0.000 0.474 156 G N 1.678 110.248 108.800 -0.383 0.000 2.162 156 G HA2 -0.239 3.724 3.960 0.006 0.000 0.260 156 G HA3 -0.239 3.724 3.960 0.006 0.000 0.260 156 G C 0.309 174.967 174.900 -0.404 0.000 0.976 156 G CA 0.804 45.633 45.100 -0.453 0.000 0.655 156 G HN 1.189 nan 8.290 nan 0.000 0.533 157 T N -4.313 110.045 114.554 -0.326 0.000 2.919 157 T HA 0.575 4.928 4.350 0.006 0.000 0.282 157 T C 0.552 175.071 174.700 -0.301 0.000 1.020 157 T CA -0.313 61.629 62.100 -0.263 0.000 0.994 157 T CB 1.384 70.200 68.868 -0.087 0.000 1.180 157 T HN 0.260 nan 8.240 nan 0.000 0.566 158 W N 0.162 121.465 121.300 0.005 0.000 3.330 158 W HA 0.231 4.896 4.660 0.009 0.000 0.348 158 W C 1.200 177.780 176.519 0.101 0.000 1.205 158 W CA -0.593 56.792 57.345 0.067 0.000 1.841 158 W CB 0.086 29.571 29.460 0.043 0.000 1.084 158 W HN 0.748 nan 8.180 nan 0.000 0.665 159 D N 0.889 121.418 120.400 0.215 0.000 2.170 159 D HA -0.270 4.373 4.640 0.006 0.000 0.193 159 D C 2.159 178.518 176.300 0.099 0.000 1.004 159 D CA 1.952 56.028 54.000 0.126 0.000 0.860 159 D CB -0.471 40.361 40.800 0.053 0.000 0.931 159 D HN 0.258 nan 8.370 nan 0.000 0.448 160 A N -0.241 122.633 122.820 0.090 0.000 2.067 160 A HA -0.142 4.181 4.320 0.006 0.000 0.219 160 A C 1.253 178.670 177.584 -0.280 0.000 1.158 160 A CA 0.855 52.824 52.037 -0.114 0.000 0.661 160 A CB -0.490 18.381 19.000 -0.214 0.000 0.801 160 A HN 0.280 nan 8.150 nan 0.000 0.452 161 Y N -1.024 119.351 120.300 0.124 0.000 2.555 161 Y HA 0.214 4.767 4.550 0.005 0.000 0.259 161 Y C 1.761 177.676 175.900 0.026 0.000 1.179 161 Y CA 0.005 58.149 58.100 0.074 0.000 1.230 161 Y CB 0.170 38.682 38.460 0.086 0.000 1.146 161 Y HN 0.261 nan 8.280 nan 0.000 0.526 162 K N 0.891 121.373 120.400 0.136 0.000 2.152 162 K HA -0.217 4.107 4.320 0.006 0.000 0.206 162 K C 0.670 177.291 176.600 0.035 0.000 1.048 162 K CA 2.068 58.405 56.287 0.083 0.000 0.933 162 K CB -0.027 32.517 32.500 0.073 0.000 0.721 162 K HN 0.424 nan 8.250 nan 0.000 0.447 163 N N -0.250 118.460 118.700 0.016 0.000 2.373 163 N HA 0.003 4.747 4.740 0.006 0.000 0.181 163 N C 0.607 176.116 175.510 -0.001 0.000 1.082 163 N CA -0.097 52.952 53.050 -0.001 0.000 0.885 163 N CB 0.187 38.665 38.487 -0.015 0.000 0.977 163 N HN 0.197 nan 8.380 nan 0.000 0.462 164 c N 0.000 118.611 118.600 0.018 0.000 2.653 164 c HA 0.000 4.574 4.570 0.006 0.000 0.325 164 c CA 0.000 56.343 56.329 0.023 0.000 1.963 164 c CB 0.000 42.564 42.510 0.090 0.000 2.134 164 c HN 0.000 nan 8.230 nan 0.000 0.568