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 2iey_1_A DATA FIRST_RESID 4 DATA SEQUENCE GDYDYLIKLL ALGDSGVGKT TFLYRYTDNK FNPKFITTVG IDFREKRVVY DATA SEQUENCE DXXXXXXXXX XXFKVHLQLW DTXXXXXXXS LTTAFFRDAX GFLLXFDLTS DATA SEQUENCE QQSFLNVRNW XSQLQANAYC ENPDIVLIGN KADLPDQREV NERQARELAE DATA SEQUENCE KYGIPYFETS AATGQNVEKS VETLLDLIXK R 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 4 G C 0.000 174.899 174.900 -0.002 0.000 0.946 4 G CA 0.000 45.141 45.100 0.069 0.000 0.502 5 D N 0.209 120.618 120.400 0.014 0.000 3.007 5 D HA 0.096 4.738 4.640 0.004 0.000 0.363 5 D C 0.194 176.464 176.300 -0.049 0.000 1.474 5 D CA -0.499 53.457 54.000 -0.073 0.000 0.767 5 D CB -0.620 40.158 40.800 -0.037 0.000 1.227 5 D HN 0.493 nan 8.370 nan 0.000 0.471 6 Y N 0.487 120.778 120.300 -0.015 0.000 2.378 6 Y HA 0.517 5.070 4.550 0.004 0.000 0.351 6 Y C 0.952 176.845 175.900 -0.011 0.000 1.351 6 Y CA -0.089 58.011 58.100 0.000 0.000 1.616 6 Y CB 0.392 38.858 38.460 0.011 0.000 1.622 6 Y HN -0.230 nan 8.280 nan 0.000 0.568 7 D N -2.136 118.454 120.400 0.318 0.000 2.403 7 D HA 0.084 4.726 4.640 0.004 0.000 0.280 7 D C -0.660 175.636 176.300 -0.006 0.000 1.091 7 D CA 0.228 54.269 54.000 0.068 0.000 0.884 7 D CB 0.247 41.063 40.800 0.028 0.000 1.427 7 D HN 0.510 nan 8.370 nan 0.000 0.504 8 Y N 0.817 121.277 120.300 0.266 0.000 2.429 8 Y HA 0.471 5.023 4.550 0.004 0.000 0.342 8 Y C -0.196 175.758 175.900 0.090 0.000 1.004 8 Y CA -1.174 57.015 58.100 0.148 0.000 1.075 8 Y CB 2.801 41.287 38.460 0.042 0.000 1.214 8 Y HN -0.140 nan 8.280 nan 0.000 0.455 9 L N 6.739 128.088 121.223 0.211 0.000 2.319 9 L HA 0.612 4.954 4.340 0.004 0.000 0.281 9 L C -1.074 175.814 176.870 0.030 0.000 1.005 9 L CA -0.605 54.263 54.840 0.047 0.000 0.828 9 L CB 0.651 42.773 42.059 0.105 0.000 1.227 9 L HN 0.823 nan 8.230 nan 0.000 0.415 10 I N 2.222 122.774 120.570 -0.029 0.000 2.689 10 I HA 0.530 4.702 4.170 0.004 0.000 0.299 10 I C -1.309 174.757 176.117 -0.085 0.000 1.059 10 I CA -0.928 60.342 61.300 -0.049 0.000 1.055 10 I CB 2.474 40.442 38.000 -0.053 0.000 1.243 10 I HN 0.665 nan 8.210 nan 0.000 0.425 11 K N 6.472 126.809 120.400 -0.105 0.000 2.235 11 K HA 0.668 4.990 4.320 0.004 0.000 0.266 11 K C -1.712 174.780 176.600 -0.180 0.000 0.980 11 K CA -0.658 55.553 56.287 -0.126 0.000 0.849 11 K CB 1.574 34.006 32.500 -0.113 0.000 1.098 11 K HN 0.736 nan 8.250 nan 0.000 0.445 12 L N 4.975 126.092 121.223 -0.178 0.000 2.346 12 L HA 0.529 4.871 4.340 0.004 0.000 0.274 12 L C -0.620 176.121 176.870 -0.215 0.000 1.007 12 L CA -1.007 53.697 54.840 -0.227 0.000 0.818 12 L CB 1.716 43.671 42.059 -0.172 0.000 1.284 12 L HN 0.511 nan 8.230 nan 0.000 0.424 13 L N 2.271 123.325 121.223 -0.281 0.000 2.329 13 L HA 0.775 5.117 4.340 0.004 0.000 0.279 13 L C -0.400 176.431 176.870 -0.064 0.000 1.014 13 L CA -0.514 54.234 54.840 -0.154 0.000 0.814 13 L CB 1.917 43.891 42.059 -0.141 0.000 1.257 13 L HN 0.786 nan 8.230 nan 0.000 0.424 14 A N 5.585 128.371 122.820 -0.057 0.000 2.276 14 A HA 0.709 5.031 4.320 0.004 0.000 0.316 14 A C -1.151 176.358 177.584 -0.125 0.000 1.229 14 A CA -0.479 51.502 52.037 -0.093 0.000 0.851 14 A CB 0.775 19.713 19.000 -0.104 0.000 1.165 14 A HN 0.512 nan 8.150 nan 0.000 0.513 15 L N 0.563 121.668 121.223 -0.196 0.000 2.436 15 L HA 1.035 5.377 4.340 0.004 0.000 0.268 15 L C 0.047 176.412 176.870 -0.843 0.000 0.974 15 L CA -0.413 54.180 54.840 -0.412 0.000 0.826 15 L CB 1.317 43.331 42.059 -0.075 0.000 1.291 15 L HN 1.293 nan 8.230 nan 0.000 0.406 16 G N 0.073 107.897 108.800 -1.627 0.000 2.328 16 G HA2 0.285 4.248 3.960 0.004 0.000 0.299 16 G HA3 0.285 4.248 3.960 0.004 0.000 0.299 16 G C -1.838 172.532 174.900 -0.884 0.000 1.435 16 G CA -0.921 43.230 45.100 -1.582 0.000 0.865 16 G HN 0.580 nan 8.290 nan 0.000 0.601 17 D N 0.430 120.711 120.400 -0.198 0.000 2.390 17 D HA 0.361 5.003 4.640 0.004 0.000 0.236 17 D C 1.029 177.378 176.300 0.083 0.000 1.189 17 D CA 0.515 54.642 54.000 0.211 0.000 0.887 17 D CB 0.847 41.809 40.800 0.270 0.000 1.198 17 D HN 0.345 nan 8.370 nan 0.000 0.444 18 S N 0.058 115.839 115.700 0.135 0.000 2.549 18 S HA 0.402 4.874 4.470 0.004 0.000 0.286 18 S C 1.378 176.019 174.600 0.068 0.000 1.314 18 S CA 0.225 58.476 58.200 0.085 0.000 1.062 18 S CB 1.130 64.386 63.200 0.093 0.000 0.865 18 S HN 0.722 nan 8.310 nan 0.000 0.498 19 G N 1.219 110.047 108.800 0.046 0.000 2.475 19 G HA2 -0.360 3.603 3.960 0.004 0.000 0.209 19 G HA3 -0.360 3.603 3.960 0.004 0.000 0.209 19 G C 1.100 176.020 174.900 0.034 0.000 1.127 19 G CA 0.470 45.596 45.100 0.044 0.000 0.681 19 G HN 1.418 nan 8.290 nan 0.000 0.517 20 V N -0.642 119.288 119.914 0.026 0.000 2.428 20 V HA 0.232 4.355 4.120 0.004 0.000 0.255 20 V C 2.220 178.309 176.094 -0.008 0.000 1.080 20 V CA 2.891 65.197 62.300 0.009 0.000 1.083 20 V CB -0.972 30.838 31.823 -0.021 0.000 0.665 20 V HN 2.632 nan 8.190 nan 0.000 0.461 21 G N -0.922 107.878 108.800 -0.000 0.000 2.148 21 G HA2 -0.150 3.812 3.960 0.004 0.000 0.120 21 G HA3 -0.150 3.812 3.960 0.004 0.000 0.120 21 G C 0.403 175.344 174.900 0.069 0.000 1.034 21 G CA 0.213 45.337 45.100 0.040 0.000 0.710 21 G HN 0.522 nan 8.290 nan 0.000 0.495 22 K N 0.036 120.441 120.400 0.009 0.000 1.991 22 K HA -0.068 4.254 4.320 0.004 0.000 0.212 22 K C 2.582 179.254 176.600 0.120 0.000 1.049 22 K CA 2.072 58.367 56.287 0.013 0.000 0.932 22 K CB -0.421 32.050 32.500 -0.048 0.000 0.717 22 K HN 0.249 nan 8.250 nan 0.000 0.441 23 T N 0.861 115.475 114.554 0.099 0.000 2.665 23 T HA -0.165 4.187 4.350 0.004 0.000 0.268 23 T C 1.968 176.770 174.700 0.169 0.000 1.035 23 T CA 2.068 64.246 62.100 0.129 0.000 1.151 23 T CB -0.496 68.426 68.868 0.090 0.000 0.862 23 T HN 0.344 nan 8.240 nan 0.000 0.438 24 T N 1.548 116.182 114.554 0.134 0.000 2.737 24 T HA 0.009 4.362 4.350 0.004 0.000 0.265 24 T C 1.558 176.393 174.700 0.225 0.000 1.038 24 T CA 0.837 63.017 62.100 0.133 0.000 1.144 24 T CB -0.585 68.325 68.868 0.070 0.000 0.866 24 T HN 0.335 nan 8.240 nan 0.000 0.434 25 F N 1.949 121.939 119.950 0.068 0.000 2.043 25 F HA -0.146 4.382 4.527 0.002 0.000 0.297 25 F C 1.976 177.833 175.800 0.095 0.000 1.121 25 F CA 1.398 59.429 58.000 0.052 0.000 1.199 25 F CB -0.464 38.527 39.000 -0.015 0.000 0.968 25 F HN 0.032 nan 8.300 nan 0.000 0.478 26 L N -1.161 120.258 121.223 0.327 0.000 1.976 26 L HA -0.265 4.077 4.340 0.004 0.000 0.209 26 L C 2.411 179.375 176.870 0.156 0.000 1.071 26 L CA 1.931 56.908 54.840 0.229 0.000 0.746 26 L CB -1.343 40.836 42.059 0.200 0.000 0.890 26 L HN 0.266 nan 8.230 nan 0.000 0.432 27 Y N 1.376 121.706 120.300 0.049 0.000 2.096 27 Y HA -0.416 4.136 4.550 0.003 0.000 0.278 27 Y C 2.878 178.754 175.900 -0.040 0.000 1.192 27 Y CA 2.321 60.424 58.100 0.005 0.000 1.143 27 Y CB -0.160 38.332 38.460 0.053 0.000 0.963 27 Y HN 0.069 nan 8.280 nan 0.000 0.505 28 R N -0.340 120.247 120.500 0.145 0.000 2.075 28 R HA -0.223 4.119 4.340 0.004 0.000 0.232 28 R C 2.128 178.341 176.300 -0.145 0.000 1.126 28 R CA 2.056 58.148 56.100 -0.014 0.000 0.963 28 R CB -1.647 28.655 30.300 0.003 0.000 0.858 28 R HN 0.601 nan 8.270 nan 0.000 0.435 29 Y N -0.010 120.117 120.300 -0.287 0.000 2.574 29 Y HA -0.069 4.483 4.550 0.003 0.000 0.294 29 Y C 0.978 176.743 175.900 -0.225 0.000 1.142 29 Y CA 1.762 59.685 58.100 -0.296 0.000 1.314 29 Y CB 0.302 38.559 38.460 -0.339 0.000 0.991 29 Y HN 0.169 nan 8.280 nan 0.000 0.555 30 T N -1.498 112.890 114.554 -0.277 0.000 3.330 30 T HA 0.150 4.502 4.350 0.004 0.000 0.240 30 T C -0.910 173.571 174.700 -0.365 0.000 0.988 30 T CA 0.439 62.349 62.100 -0.317 0.000 1.253 30 T CB 0.489 69.252 68.868 -0.175 0.000 1.163 30 T HN 0.136 nan 8.240 nan 0.000 0.382 31 D N 2.112 122.231 120.400 -0.469 0.000 5.500 31 D HA -0.102 4.541 4.640 0.004 0.000 0.227 31 D C -1.221 174.790 176.300 -0.482 0.000 1.663 31 D CA -0.185 53.489 54.000 -0.543 0.000 1.378 31 D CB -0.744 39.831 40.800 -0.375 0.000 0.536 31 D HN 0.326 nan 8.370 nan 0.000 0.273 32 N N 1.973 120.312 118.700 -0.602 0.000 2.609 32 N HA -0.211 4.531 4.740 0.004 0.000 0.304 32 N C -0.556 174.580 175.510 -0.623 0.000 1.284 32 N CA 1.170 53.822 53.050 -0.664 0.000 0.702 32 N CB 0.001 38.296 38.487 -0.320 0.000 1.002 32 N HN 0.368 nan 8.380 nan 0.000 0.535 33 K N 2.332 122.230 120.400 -0.837 0.000 3.394 33 K HA 0.134 4.456 4.320 0.004 0.000 0.166 33 K C -0.730 175.654 176.600 -0.361 0.000 1.063 33 K CA -0.249 55.767 56.287 -0.450 0.000 0.764 33 K CB -0.056 32.275 32.500 -0.282 0.000 0.870 33 K HN 0.218 nan 8.250 nan 0.000 0.556 34 F N 2.916 122.869 119.950 0.005 0.000 2.626 34 F HA 0.178 4.707 4.527 0.003 0.000 0.353 34 F C 0.607 176.401 175.800 -0.009 0.000 1.230 34 F CA -0.840 57.169 58.000 0.015 0.000 1.298 34 F CB -0.220 38.798 39.000 0.029 0.000 1.670 34 F HN 0.089 nan 8.300 nan 0.000 0.633 35 N N 1.142 119.887 118.700 0.076 0.000 2.540 35 N HA 0.337 5.079 4.740 0.004 0.000 0.275 35 N C -3.095 172.401 175.510 -0.024 0.000 1.053 35 N CA -1.679 51.374 53.050 0.006 0.000 0.876 35 N CB 1.089 39.550 38.487 -0.044 0.000 1.284 35 N HN 0.035 nan 8.380 nan 0.000 0.518 36 P HA 0.042 nan 4.420 nan 0.000 0.260 36 P C -0.013 177.195 177.300 -0.154 0.000 1.185 36 P CA 0.166 63.234 63.100 -0.054 0.000 0.763 36 P CB 0.480 32.161 31.700 -0.032 0.000 0.776 37 K N 4.781 125.133 120.400 -0.079 0.000 2.154 37 K HA 0.612 4.934 4.320 0.004 0.000 0.264 37 K C -0.710 175.969 176.600 0.132 0.000 1.008 37 K CA -0.353 55.907 56.287 -0.046 0.000 0.937 37 K CB 0.348 32.831 32.500 -0.028 0.000 1.002 37 K HN 0.549 nan 8.250 nan 0.000 0.469 38 F N 2.042 121.984 119.950 -0.013 0.000 2.719 38 F HA 0.628 5.157 4.527 0.004 0.000 0.309 38 F C -1.158 174.645 175.800 0.006 0.000 1.138 38 F CA -1.372 56.629 58.000 0.001 0.000 0.943 38 F CB 1.086 40.095 39.000 0.015 0.000 1.304 38 F HN 0.540 nan 8.300 nan 0.000 0.445 39 I N -0.767 119.788 120.570 -0.024 0.000 3.434 39 I HA 0.702 4.874 4.170 0.004 0.000 0.317 39 I C -0.625 175.399 176.117 -0.156 0.000 1.230 39 I CA -0.966 60.234 61.300 -0.167 0.000 0.918 39 I CB 1.988 39.965 38.000 -0.039 0.000 1.337 39 I HN 0.783 nan 8.210 nan 0.000 0.482 40 T N -0.400 114.081 114.554 -0.123 0.000 2.862 40 T HA 0.773 5.125 4.350 0.004 0.000 0.276 40 T C -0.071 174.620 174.700 -0.015 0.000 0.974 40 T CA -0.039 62.020 62.100 -0.069 0.000 0.966 40 T CB 1.364 70.189 68.868 -0.071 0.000 1.072 40 T HN 0.959 nan 8.240 nan 0.000 0.538 41 T N -1.531 113.025 114.554 0.003 0.000 2.956 41 T HA 0.576 4.928 4.350 0.004 0.000 0.312 41 T C -0.008 174.694 174.700 0.004 0.000 1.151 41 T CA -0.826 61.287 62.100 0.021 0.000 1.024 41 T CB 0.956 69.857 68.868 0.054 0.000 1.140 41 T HN 1.151 nan 8.240 nan 0.000 0.473 42 V N -0.450 119.459 119.914 -0.008 0.000 2.881 42 V HA 0.878 5.000 4.120 0.004 0.000 0.303 42 V C 0.583 176.640 176.094 -0.061 0.000 1.070 42 V CA 0.027 62.301 62.300 -0.044 0.000 1.074 42 V CB 0.784 32.574 31.823 -0.054 0.000 1.012 42 V HN 1.444 nan 8.190 nan 0.000 0.482 43 G N 4.982 113.700 108.800 -0.136 0.000 3.948 43 G HA2 0.465 4.428 3.960 0.004 0.000 0.300 43 G HA3 0.465 4.428 3.960 0.004 0.000 0.300 43 G C -0.256 174.404 174.900 -0.399 0.000 1.318 43 G CA -0.578 44.380 45.100 -0.237 0.000 0.768 43 G HN 1.204 nan 8.290 nan 0.000 0.504 44 I N 0.435 120.827 120.570 -0.296 0.000 2.821 44 I HA 0.337 4.509 4.170 0.004 0.000 0.294 44 I C -0.684 175.163 176.117 -0.450 0.000 1.210 44 I CA -0.163 60.935 61.300 -0.337 0.000 1.430 44 I CB 0.578 38.421 38.000 -0.262 0.000 1.356 44 I HN 0.293 nan 8.210 nan 0.000 0.563 45 D N 5.647 125.741 120.400 -0.511 0.000 2.990 45 D HA 0.389 5.032 4.640 0.004 0.000 0.227 45 D C -0.914 175.203 176.300 -0.305 0.000 1.249 45 D CA -0.575 53.125 54.000 -0.500 0.000 0.891 45 D CB 1.134 41.317 40.800 -1.028 0.000 1.647 45 D HN 0.407 nan 8.370 nan 0.000 0.530 46 F N 0.956 120.841 119.950 -0.109 0.000 2.403 46 F HA 0.408 4.937 4.527 0.004 0.000 0.320 46 F C 1.498 177.295 175.800 -0.006 0.000 1.176 46 F CA 0.065 58.039 58.000 -0.043 0.000 1.206 46 F CB 0.940 39.925 39.000 -0.025 0.000 1.235 46 F HN 0.335 nan 8.300 nan 0.000 0.565 47 R N 0.828 121.463 120.500 0.226 0.000 2.799 47 R HA 0.745 5.088 4.340 0.004 0.000 0.270 47 R C -1.740 174.548 176.300 -0.020 0.000 1.010 47 R CA -1.020 55.127 56.100 0.078 0.000 0.916 47 R CB 2.511 32.899 30.300 0.147 0.000 1.228 47 R HN 0.680 nan 8.270 nan 0.000 0.469 48 E N 0.561 120.619 120.200 -0.237 0.000 2.390 48 E HA 0.234 4.586 4.350 0.004 0.000 0.280 48 E C -1.527 174.890 176.600 -0.306 0.000 0.992 48 E CA -0.808 55.483 56.400 -0.182 0.000 0.790 48 E CB 2.499 32.150 29.700 -0.081 0.000 1.248 48 E HN 0.508 nan 8.360 nan 0.000 0.447 49 K N 2.793 123.122 120.400 -0.119 0.000 2.356 49 K HA 0.299 4.621 4.320 0.004 0.000 0.243 49 K C -0.328 176.274 176.600 0.004 0.000 1.072 49 K CA -0.555 55.714 56.287 -0.030 0.000 1.014 49 K CB 1.048 33.597 32.500 0.082 0.000 1.523 49 K HN 0.212 nan 8.250 nan 0.000 0.455 50 R N 1.186 121.684 120.500 -0.004 0.000 2.582 50 R HA 0.235 4.577 4.340 0.004 0.000 0.271 50 R C -0.670 175.661 176.300 0.051 0.000 1.078 50 R CA -0.230 55.880 56.100 0.017 0.000 1.127 50 R CB 0.811 31.115 30.300 0.006 0.000 1.038 50 R HN 0.151 nan 8.270 nan 0.000 0.500 51 V N 4.323 124.273 119.914 0.060 0.000 2.435 51 V HA 0.468 4.590 4.120 0.004 0.000 0.290 51 V C -0.905 175.252 176.094 0.106 0.000 1.030 51 V CA -0.681 61.674 62.300 0.092 0.000 0.881 51 V CB 1.631 33.503 31.823 0.081 0.000 0.983 51 V HN 0.555 nan 8.190 nan 0.000 0.445 52 V N 6.288 126.294 119.914 0.153 0.000 2.516 52 V HA 0.435 4.558 4.120 0.004 0.000 0.271 52 V C -1.014 175.242 176.094 0.270 0.000 0.992 52 V CA -0.517 61.874 62.300 0.152 0.000 0.857 52 V CB 0.871 32.728 31.823 0.057 0.000 1.047 52 V HN 0.773 nan 8.190 nan 0.000 0.455 53 Y N 4.999 125.380 120.300 0.135 0.000 2.480 53 Y HA 0.362 4.914 4.550 0.004 0.000 0.338 53 Y C 0.605 176.605 175.900 0.168 0.000 1.220 53 Y CA 0.348 58.544 58.100 0.159 0.000 1.430 53 Y CB 0.862 39.373 38.460 0.085 0.000 1.311 53 Y HN 0.816 nan 8.280 nan 0.000 0.575 67 K N 0.927 121.498 120.400 0.286 0.000 2.601 67 K HA 0.728 5.050 4.320 0.004 0.000 0.249 67 K C -2.276 174.428 176.600 0.175 0.000 0.966 67 K CA -0.789 55.610 56.287 0.187 0.000 0.827 67 K CB 2.598 35.175 32.500 0.129 0.000 1.178 67 K HN 0.535 nan 8.250 nan 0.000 0.437 68 V N 3.742 123.737 119.914 0.135 0.000 2.398 68 V HA 0.283 4.405 4.120 0.004 0.000 0.286 68 V C -1.039 175.127 176.094 0.119 0.000 1.026 68 V CA -0.483 61.884 62.300 0.113 0.000 0.868 68 V CB 0.989 32.842 31.823 0.051 0.000 0.982 68 V HN 0.936 nan 8.190 nan 0.000 0.443 69 H N 6.737 125.843 119.070 0.060 0.000 2.610 69 H HA 0.666 5.224 4.556 0.004 0.000 0.336 69 H C -0.427 174.938 175.328 0.060 0.000 1.087 69 H CA -0.047 56.036 56.048 0.060 0.000 1.405 69 H CB 1.197 30.995 29.762 0.060 0.000 1.460 69 H HN 0.805 nan 8.280 nan 0.000 0.538 70 L N 2.014 123.097 121.223 -0.232 0.000 2.445 70 L HA 0.529 4.871 4.340 0.004 0.000 0.262 70 L C -1.470 175.383 176.870 -0.029 0.000 0.974 70 L CA -1.103 53.719 54.840 -0.029 0.000 0.822 70 L CB 2.459 44.516 42.059 -0.004 0.000 1.339 70 L HN 0.592 nan 8.230 nan 0.000 0.409 71 Q N 3.275 123.169 119.800 0.156 0.000 2.235 71 Q HA 0.657 5.000 4.340 0.004 0.000 0.256 71 Q C -1.355 174.842 176.000 0.329 0.000 0.951 71 Q CA -0.923 55.046 55.803 0.277 0.000 0.890 71 Q CB 2.744 31.762 28.738 0.467 0.000 1.279 71 Q HN 0.475 nan 8.270 nan 0.000 0.444 72 L N 2.420 123.855 121.223 0.354 0.000 2.388 72 L HA 0.405 4.747 4.340 0.004 0.000 0.267 72 L C -1.204 175.886 176.870 0.366 0.000 0.995 72 L CA -0.221 54.811 54.840 0.320 0.000 0.864 72 L CB 0.010 42.191 42.059 0.203 0.000 1.216 72 L HN 0.673 nan 8.230 nan 0.000 0.430 73 W N 2.877 124.219 121.300 0.069 0.000 2.485 73 W HA 0.636 5.298 4.660 0.003 0.000 0.364 73 W C 0.352 176.905 176.519 0.057 0.000 1.171 73 W CA -0.248 57.133 57.345 0.061 0.000 1.304 73 W CB 0.995 30.480 29.460 0.041 0.000 1.335 73 W HN 0.491 nan 8.180 nan 0.000 0.643 74 D N -1.591 118.975 120.400 0.277 0.000 2.622 74 D HA 0.257 4.899 4.640 0.004 0.000 0.255 74 D C -0.511 175.871 176.300 0.137 0.000 1.246 74 D CA -0.567 53.537 54.000 0.173 0.000 0.795 74 D CB 1.298 42.174 40.800 0.126 0.000 1.369 74 D HN 0.266 nan 8.370 nan 0.000 0.425 84 L N 2.205 123.507 121.223 0.133 0.000 2.162 84 L HA 0.163 4.506 4.340 0.004 0.000 0.205 84 L C 2.732 179.786 176.870 0.308 0.000 1.086 84 L CA 1.943 56.923 54.840 0.234 0.000 0.778 84 L CB -1.054 41.157 42.059 0.254 0.000 0.928 84 L HN 0.784 nan 8.230 nan 0.000 0.446 85 T N -0.199 114.452 114.554 0.162 0.000 2.602 85 T HA -0.358 3.994 4.350 0.004 0.000 0.264 85 T C 2.008 176.978 174.700 0.450 0.000 1.085 85 T CA 3.128 65.376 62.100 0.247 0.000 1.164 85 T CB -0.547 68.425 68.868 0.175 0.000 0.860 85 T HN 0.588 nan 8.240 nan 0.000 0.442 86 T N 0.744 115.473 114.554 0.292 0.000 2.699 86 T HA -0.007 4.345 4.350 0.004 0.000 0.268 86 T C 2.273 177.168 174.700 0.324 0.000 1.036 86 T CA 1.674 63.936 62.100 0.270 0.000 1.147 86 T CB -1.089 67.868 68.868 0.149 0.000 0.862 86 T HN 0.584 nan 8.240 nan 0.000 0.446 87 A N -0.038 122.968 122.820 0.311 0.000 2.172 87 A HA 0.231 4.553 4.320 0.004 0.000 0.216 87 A C 1.825 179.578 177.584 0.282 0.000 1.154 87 A CA 0.661 52.858 52.037 0.266 0.000 0.701 87 A CB -0.886 18.252 19.000 0.230 0.000 0.789 87 A HN 0.475 nan 8.150 nan 0.000 0.465 88 F N -1.941 118.107 119.950 0.164 0.000 2.274 88 F HA 0.179 4.708 4.527 0.003 0.000 0.288 88 F C 1.609 177.427 175.800 0.031 0.000 1.069 88 F CA 0.615 58.649 58.000 0.057 0.000 1.343 88 F CB -0.496 38.494 39.000 -0.016 0.000 1.089 88 F HN 0.228 nan 8.300 nan 0.000 0.517 89 F N 0.154 120.323 119.950 0.365 0.000 2.604 89 F HA 0.020 4.549 4.527 0.003 0.000 0.298 89 F C 1.176 177.131 175.800 0.257 0.000 1.131 89 F CA 0.117 58.327 58.000 0.349 0.000 1.457 89 F CB -0.503 38.690 39.000 0.322 0.000 1.095 89 F HN -0.317 nan 8.300 nan 0.000 0.574 90 R N 1.728 122.429 120.500 0.335 0.000 2.473 90 R HA -0.075 4.268 4.340 0.004 0.000 0.315 90 R C 0.248 176.625 176.300 0.128 0.000 0.972 90 R CA 0.749 56.974 56.100 0.209 0.000 1.047 90 R CB -0.422 29.969 30.300 0.151 0.000 0.932 90 R HN 0.277 nan 8.270 nan 0.000 0.411 91 D N 0.682 121.158 120.400 0.125 0.000 2.495 91 D HA -0.264 4.378 4.640 0.004 0.000 0.175 91 D C 0.298 176.587 176.300 -0.018 0.000 1.040 91 D CA 1.608 55.630 54.000 0.036 0.000 1.049 91 D CB -1.443 39.358 40.800 0.003 0.000 1.105 91 D HN 0.701 nan 8.370 nan 0.000 0.457 95 F N 0.135 120.106 119.950 0.035 0.000 2.507 95 F HA 0.581 5.110 4.527 0.003 0.000 0.325 95 F C 0.265 176.039 175.800 -0.043 0.000 1.116 95 F CA -0.826 57.176 58.000 0.004 0.000 0.930 95 F CB 2.390 41.420 39.000 0.050 0.000 1.146 95 F HN 0.189 nan 8.300 nan 0.000 0.447 96 L N 4.871 126.125 121.223 0.053 0.000 2.288 96 L HA 0.376 4.718 4.340 0.004 0.000 0.283 96 L C -0.077 176.757 176.870 -0.060 0.000 1.072 96 L CA -0.003 54.794 54.840 -0.072 0.000 0.862 96 L CB 0.342 42.269 42.059 -0.220 0.000 1.245 96 L HN 0.602 nan 8.230 nan 0.000 0.432 100 D N 2.023 122.625 120.400 0.337 0.000 2.396 100 D HA 0.339 4.981 4.640 0.004 0.000 0.225 100 D C 0.882 177.392 176.300 0.351 0.000 1.121 100 D CA -0.189 53.931 54.000 0.200 0.000 0.853 100 D CB 1.406 42.303 40.800 0.161 0.000 1.043 100 D HN 0.745 nan 8.370 nan 0.000 0.500 101 L N 2.540 123.885 121.223 0.203 0.000 2.189 101 L HA -0.170 4.173 4.340 0.004 0.000 0.214 101 L C 1.851 178.823 176.870 0.170 0.000 1.097 101 L CA 1.400 56.395 54.840 0.259 0.000 0.764 101 L CB -0.432 41.703 42.059 0.126 0.000 0.900 101 L HN 0.500 nan 8.230 nan 0.000 0.436 102 T N -4.226 110.405 114.554 0.128 0.000 3.327 102 T HA 0.215 4.567 4.350 0.004 0.000 0.241 102 T C 0.312 175.073 174.700 0.102 0.000 0.907 102 T CA -0.132 62.023 62.100 0.092 0.000 0.931 102 T CB 0.065 68.974 68.868 0.067 0.000 1.112 102 T HN 0.123 nan 8.240 nan 0.000 0.589 103 S N 0.520 116.299 115.700 0.132 0.000 2.325 103 S HA 0.210 4.683 4.470 0.004 0.000 0.228 103 S C 0.487 175.171 174.600 0.141 0.000 0.942 103 S CA -0.564 57.713 58.200 0.128 0.000 1.070 103 S CB 1.320 64.605 63.200 0.142 0.000 1.232 103 S HN 0.259 nan 8.310 nan 0.000 0.405 104 Q N 2.447 122.306 119.800 0.098 0.000 2.234 104 Q HA -0.096 4.246 4.340 0.004 0.000 0.206 104 Q C 1.802 177.886 176.000 0.141 0.000 0.980 104 Q CA 2.008 57.874 55.803 0.105 0.000 0.869 104 Q CB -0.032 28.748 28.738 0.069 0.000 0.912 104 Q HN 0.739 nan 8.270 nan 0.000 0.436 105 Q N -0.511 119.358 119.800 0.115 0.000 2.020 105 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 105 Q C 2.190 178.267 176.000 0.128 0.000 0.982 105 Q CA 1.882 57.748 55.803 0.105 0.000 0.838 105 Q CB -0.595 28.196 28.738 0.088 0.000 0.899 105 Q HN 0.629 nan 8.270 nan 0.000 0.423 106 S N -0.215 115.588 115.700 0.171 0.000 2.400 106 S HA -0.157 4.315 4.470 0.004 0.000 0.232 106 S C 1.903 176.612 174.600 0.183 0.000 1.025 106 S CA 1.066 59.395 58.200 0.214 0.000 0.993 106 S CB -0.783 62.578 63.200 0.269 0.000 0.808 106 S HN 0.415 nan 8.310 nan 0.000 0.478 107 F N 1.684 121.576 119.950 -0.098 0.000 2.134 107 F HA -0.002 4.530 4.527 0.008 0.000 0.299 107 F C 1.788 177.475 175.800 -0.189 0.000 1.097 107 F CA 0.879 58.640 58.000 -0.398 0.000 1.264 107 F CB -0.115 38.592 39.000 -0.490 0.000 1.001 107 F HN 0.149 nan 8.300 nan 0.000 0.479 108 L N 0.857 121.977 121.223 -0.172 0.000 2.093 108 L HA -0.199 4.143 4.340 0.004 0.000 0.208 108 L C 1.869 178.665 176.870 -0.123 0.000 1.085 108 L CA 1.383 56.098 54.840 -0.210 0.000 0.755 108 L CB -1.779 40.246 42.059 -0.057 0.000 0.904 108 L HN 0.165 nan 8.230 nan 0.000 0.435 109 N N -0.644 118.059 118.700 0.005 0.000 2.443 109 N HA -0.108 4.634 4.740 0.004 0.000 0.184 109 N C 1.981 177.614 175.510 0.205 0.000 1.037 109 N CA 0.588 53.705 53.050 0.112 0.000 0.896 109 N CB -0.401 38.232 38.487 0.242 0.000 0.959 109 N HN 0.124 nan 8.380 nan 0.000 0.442 110 V N 1.249 121.223 119.914 0.101 0.000 2.252 110 V HA -0.252 3.870 4.120 0.004 0.000 0.249 110 V C 2.552 178.707 176.094 0.103 0.000 1.056 110 V CA 1.457 63.832 62.300 0.126 0.000 1.022 110 V CB -0.382 31.433 31.823 -0.014 0.000 0.641 110 V HN 0.269 nan 8.190 nan 0.000 0.445 111 R N 0.352 120.857 120.500 0.007 0.000 2.178 111 R HA -0.222 4.120 4.340 0.004 0.000 0.257 111 R C 1.900 178.210 176.300 0.015 0.000 1.163 111 R CA 2.204 58.323 56.100 0.032 0.000 0.981 111 R CB -0.815 29.458 30.300 -0.046 0.000 0.878 111 R HN 0.590 nan 8.270 nan 0.000 0.454 112 N N -1.414 117.283 118.700 -0.004 0.000 2.409 112 N HA -0.038 4.704 4.740 0.004 0.000 0.174 112 N C 0.400 175.831 175.510 -0.131 0.000 1.037 112 N CA 0.288 53.282 53.050 -0.093 0.000 0.898 112 N CB -0.125 38.266 38.487 -0.159 0.000 1.010 112 N HN 0.081 nan 8.380 nan 0.000 0.445 116 Q N 2.117 121.810 119.800 -0.179 0.000 2.472 116 Q HA 0.322 4.664 4.340 0.004 0.000 0.208 116 Q C 1.767 177.546 176.000 -0.367 0.000 0.958 116 Q CA 1.357 57.010 55.803 -0.251 0.000 0.932 116 Q CB -0.348 28.238 28.738 -0.252 0.000 1.007 116 Q HN 0.678 nan 8.270 nan 0.000 0.508 117 L N 0.002 121.078 121.223 -0.245 0.000 2.007 117 L HA -0.166 4.176 4.340 0.004 0.000 0.205 117 L C 2.234 178.867 176.870 -0.395 0.000 1.073 117 L CA 1.574 56.225 54.840 -0.315 0.000 0.744 117 L CB -0.210 41.700 42.059 -0.248 0.000 0.898 117 L HN 0.234 nan 8.230 nan 0.000 0.435 118 Q N 0.037 119.657 119.800 -0.301 0.000 2.181 118 Q HA -0.208 4.134 4.340 0.004 0.000 0.205 118 Q C 2.239 178.110 176.000 -0.216 0.000 0.980 118 Q CA 1.607 57.263 55.803 -0.245 0.000 0.862 118 Q CB -0.377 28.246 28.738 -0.191 0.000 0.905 118 Q HN 0.744 nan 8.270 nan 0.000 0.429 119 A N 0.824 123.503 122.820 -0.235 0.000 2.015 119 A HA -0.169 4.153 4.320 0.004 0.000 0.219 119 A C 1.425 178.875 177.584 -0.222 0.000 1.163 119 A CA 1.703 53.616 52.037 -0.206 0.000 0.646 119 A CB -0.151 18.725 19.000 -0.206 0.000 0.806 119 A HN 0.310 nan 8.150 nan 0.000 0.448 120 N N -0.922 117.573 118.700 -0.341 0.000 2.348 120 N HA 0.341 5.084 4.740 0.004 0.000 0.183 120 N C 0.739 176.217 175.510 -0.053 0.000 1.094 120 N CA 0.591 53.457 53.050 -0.306 0.000 0.885 120 N CB -0.035 37.967 38.487 -0.808 0.000 1.065 120 N HN 0.441 nan 8.380 nan 0.000 0.472 121 A N 0.501 123.295 122.820 -0.043 0.000 2.387 121 A HA 0.059 4.381 4.320 0.004 0.000 0.251 121 A C 0.870 178.544 177.584 0.151 0.000 1.113 121 A CA 0.017 52.159 52.037 0.174 0.000 0.794 121 A CB -0.215 18.779 19.000 -0.011 0.000 1.069 121 A HN 0.480 nan 8.150 nan 0.000 0.506 122 Y N -1.674 118.753 120.300 0.212 0.000 2.352 122 Y HA 0.278 4.830 4.550 0.003 0.000 0.292 122 Y C 0.784 176.742 175.900 0.095 0.000 1.136 122 Y CA 0.050 58.232 58.100 0.136 0.000 1.227 122 Y CB -0.688 37.850 38.460 0.131 0.000 0.991 122 Y HN 0.552 nan 8.280 nan 0.000 0.545 123 C N 2.127 121.086 119.300 -0.569 0.000 3.086 123 C HA 0.238 4.700 4.460 0.004 0.000 0.311 123 C C 1.516 176.322 174.990 -0.307 0.000 1.260 123 C CA -0.428 58.340 59.018 -0.416 0.000 1.426 123 C CB 1.330 28.720 27.740 -0.583 0.000 1.826 123 C HN 0.615 nan 8.230 nan 0.000 0.474 124 E N 2.130 122.229 120.200 -0.169 0.000 2.058 124 E HA -0.230 4.123 4.350 0.004 0.000 0.194 124 E C 0.504 177.021 176.600 -0.139 0.000 0.997 124 E CA 1.376 57.697 56.400 -0.131 0.000 0.801 124 E CB -0.332 29.322 29.700 -0.077 0.000 0.746 124 E HN 0.700 nan 8.360 nan 0.000 0.450 125 N N 1.839 120.469 118.700 -0.117 0.000 2.706 125 N HA 0.212 4.954 4.740 0.004 0.000 0.240 125 N C -2.523 172.936 175.510 -0.085 0.000 1.039 125 N CA -1.488 51.508 53.050 -0.090 0.000 0.888 125 N CB 1.330 39.799 38.487 -0.030 0.000 1.128 125 N HN -0.094 nan 8.380 nan 0.000 0.512 126 P HA 0.217 nan 4.420 nan 0.000 0.307 126 P C -1.082 176.324 177.300 0.176 0.000 1.306 126 P CA -0.277 62.842 63.100 0.032 0.000 0.742 126 P CB 0.764 32.573 31.700 0.183 0.000 1.349 127 D N 0.610 121.183 120.400 0.288 0.000 2.313 127 D HA 0.260 4.903 4.640 0.004 0.000 0.239 127 D C -0.265 176.190 176.300 0.259 0.000 1.142 127 D CA 0.173 54.302 54.000 0.216 0.000 0.847 127 D CB 0.596 41.495 40.800 0.164 0.000 1.082 127 D HN 0.134 nan 8.370 nan 0.000 0.480 128 I N 0.575 121.261 120.570 0.194 0.000 2.569 128 I HA 0.417 4.589 4.170 0.004 0.000 0.296 128 I C -0.028 176.179 176.117 0.150 0.000 1.028 128 I CA -1.226 60.186 61.300 0.186 0.000 1.082 128 I CB 1.487 39.557 38.000 0.117 0.000 1.264 128 I HN 0.023 nan 8.210 nan 0.000 0.429 129 V N 6.278 126.270 119.914 0.129 0.000 2.555 129 V HA 0.476 4.598 4.120 0.004 0.000 0.302 129 V C -0.561 175.634 176.094 0.168 0.000 1.038 129 V CA -0.729 61.662 62.300 0.152 0.000 0.887 129 V CB 2.442 34.309 31.823 0.073 0.000 0.991 129 V HN 0.652 nan 8.190 nan 0.000 0.434 130 L N 7.359 128.752 121.223 0.284 0.000 2.260 130 L HA 0.541 4.883 4.340 0.004 0.000 0.289 130 L C -0.669 176.397 176.870 0.327 0.000 1.057 130 L CA -0.262 54.794 54.840 0.360 0.000 0.811 130 L CB 0.964 43.337 42.059 0.523 0.000 1.184 130 L HN 0.599 nan 8.230 nan 0.000 0.429 131 I N 4.541 125.182 120.570 0.118 0.000 2.355 131 I HA 0.290 4.462 4.170 0.004 0.000 0.288 131 I C 0.554 176.421 176.117 -0.416 0.000 0.999 131 I CA -0.403 60.823 61.300 -0.123 0.000 1.163 131 I CB 1.684 39.489 38.000 -0.325 0.000 1.316 131 I HN 0.607 nan 8.210 nan 0.000 0.454 132 G N 4.684 113.208 108.800 -0.461 0.000 2.356 132 G HA2 0.287 4.249 3.960 0.004 0.000 0.312 132 G HA3 0.287 4.249 3.960 0.004 0.000 0.312 132 G C -0.634 174.006 174.900 -0.433 0.000 1.096 132 G CA -0.287 44.259 45.100 -0.924 0.000 0.950 132 G HN 0.556 nan 8.290 nan 0.000 0.428 133 N N 0.963 119.424 118.700 -0.399 0.000 2.483 133 N HA 0.403 5.145 4.740 0.004 0.000 0.285 133 N C 0.512 175.984 175.510 -0.064 0.000 1.210 133 N CA -0.701 52.261 53.050 -0.146 0.000 0.931 133 N CB 0.818 39.246 38.487 -0.099 0.000 1.220 133 N HN 0.445 nan 8.380 nan 0.000 0.542 134 K N -0.770 119.631 120.400 0.001 0.000 3.251 134 K HA -0.175 4.147 4.320 0.004 0.000 0.282 134 K C 0.169 176.783 176.600 0.022 0.000 1.201 134 K CA 0.622 56.922 56.287 0.022 0.000 0.827 134 K CB -1.994 30.523 32.500 0.030 0.000 1.286 134 K HN 0.539 nan 8.250 nan 0.000 0.503 135 A N 1.553 124.382 122.820 0.016 0.000 2.178 135 A HA -0.171 4.151 4.320 0.004 0.000 0.218 135 A C 1.744 179.342 177.584 0.024 0.000 1.157 135 A CA 1.698 53.747 52.037 0.020 0.000 0.689 135 A CB -0.243 18.764 19.000 0.013 0.000 0.787 135 A HN 0.584 nan 8.150 nan 0.000 0.465 136 D N -0.445 119.970 120.400 0.024 0.000 2.349 136 D HA 0.008 4.650 4.640 0.004 0.000 0.224 136 D C 0.298 176.611 176.300 0.022 0.000 1.029 136 D CA 0.201 54.215 54.000 0.022 0.000 0.879 136 D CB -0.165 40.648 40.800 0.022 0.000 0.906 136 D HN 0.439 nan 8.370 nan 0.000 0.528 137 L N 1.716 122.954 121.223 0.026 0.000 2.506 137 L HA 0.262 4.604 4.340 0.004 0.000 0.247 137 L C -1.650 175.236 176.870 0.027 0.000 1.141 137 L CA -1.494 53.362 54.840 0.026 0.000 0.973 137 L CB 1.383 43.459 42.059 0.029 0.000 1.319 137 L HN -0.233 nan 8.230 nan 0.000 0.455 138 P HA -0.110 nan 4.420 nan 0.000 0.219 138 P C 0.657 177.969 177.300 0.020 0.000 1.150 138 P CA 0.922 64.035 63.100 0.022 0.000 0.814 138 P CB 0.536 32.247 31.700 0.018 0.000 0.787 139 D N 0.119 120.530 120.400 0.019 0.000 2.218 139 D HA -0.113 4.529 4.640 0.004 0.000 0.204 139 D C 1.611 177.922 176.300 0.019 0.000 0.976 139 D CA 1.086 55.096 54.000 0.017 0.000 0.853 139 D CB -0.209 40.600 40.800 0.015 0.000 0.939 139 D HN 0.381 nan 8.370 nan 0.000 0.481 140 Q N -0.273 119.542 119.800 0.024 0.000 2.188 140 Q HA 0.161 4.503 4.340 0.004 0.000 0.212 140 Q C 0.256 176.277 176.000 0.034 0.000 0.846 140 Q CA -0.308 55.512 55.803 0.028 0.000 0.989 140 Q CB 1.177 29.933 28.738 0.030 0.000 1.114 140 Q HN 0.035 nan 8.270 nan 0.000 0.488 141 R N 1.083 121.602 120.500 0.031 0.000 2.543 141 R HA 0.012 4.354 4.340 0.004 0.000 0.277 141 R C 0.267 176.582 176.300 0.025 0.000 1.074 141 R CA 0.645 56.765 56.100 0.035 0.000 1.076 141 R CB 0.489 30.807 30.300 0.029 0.000 0.993 141 R HN 0.207 nan 8.270 nan 0.000 0.459 142 E N 1.881 122.097 120.200 0.027 0.000 2.641 142 E HA 0.111 4.463 4.350 0.004 0.000 0.224 142 E C -0.884 175.690 176.600 -0.042 0.000 0.951 142 E CA -0.069 56.334 56.400 0.006 0.000 1.102 142 E CB 1.486 31.202 29.700 0.026 0.000 1.091 142 E HN 0.237 nan 8.360 nan 0.000 0.507 143 V N 3.773 123.656 119.914 -0.053 0.000 2.444 143 V HA 0.232 4.354 4.120 0.004 0.000 0.294 143 V C -0.239 175.768 176.094 -0.145 0.000 1.022 143 V CA -1.215 60.965 62.300 -0.200 0.000 0.850 143 V CB 1.202 32.904 31.823 -0.202 0.000 0.992 143 V HN 0.203 nan 8.190 nan 0.000 0.426 144 N N 2.875 121.451 118.700 -0.207 0.000 2.508 144 N HA 0.200 4.942 4.740 0.004 0.000 0.285 144 N C 0.737 176.182 175.510 -0.109 0.000 1.144 144 N CA -0.600 52.383 53.050 -0.112 0.000 0.978 144 N CB 2.240 40.674 38.487 -0.088 0.000 1.180 144 N HN 0.740 nan 8.380 nan 0.000 0.484 145 E N 1.061 121.251 120.200 -0.016 0.000 2.070 145 E HA -0.273 4.079 4.350 0.004 0.000 0.197 145 E C 1.838 178.408 176.600 -0.050 0.000 1.004 145 E CA 1.413 57.836 56.400 0.039 0.000 0.805 145 E CB 0.097 29.844 29.700 0.078 0.000 0.744 145 E HN 0.632 nan 8.360 nan 0.000 0.451 146 R N 0.023 120.488 120.500 -0.059 0.000 2.073 146 R HA -0.182 4.160 4.340 0.004 0.000 0.234 146 R C 2.537 178.778 176.300 -0.100 0.000 1.134 146 R CA 1.863 57.925 56.100 -0.064 0.000 0.952 146 R CB -0.097 30.176 30.300 -0.044 0.000 0.850 146 R HN 0.294 nan 8.270 nan 0.000 0.433 147 Q N -0.386 119.329 119.800 -0.142 0.000 1.978 147 Q HA -0.274 4.068 4.340 0.004 0.000 0.211 147 Q C 2.136 178.075 176.000 -0.102 0.000 1.013 147 Q CA 2.323 58.036 55.803 -0.151 0.000 0.869 147 Q CB -0.334 28.146 28.738 -0.429 0.000 0.953 147 Q HN 0.463 nan 8.270 nan 0.000 0.415 148 A N 0.826 123.464 122.820 -0.303 0.000 1.865 148 A HA -0.261 4.061 4.320 0.004 0.000 0.217 148 A C 2.021 179.369 177.584 -0.394 0.000 1.191 148 A CA 1.856 53.697 52.037 -0.326 0.000 0.623 148 A CB -0.684 17.863 19.000 -0.755 0.000 0.826 148 A HN 0.290 nan 8.150 nan 0.000 0.444 149 R N -0.418 119.834 120.500 -0.415 0.000 2.119 149 R HA -0.214 4.129 4.340 0.004 0.000 0.246 149 R C 2.188 178.435 176.300 -0.088 0.000 1.146 149 R CA 2.090 58.076 56.100 -0.190 0.000 0.962 149 R CB -0.272 29.988 30.300 -0.066 0.000 0.863 149 R HN 0.763 nan 8.270 nan 0.000 0.442 150 E N 0.084 120.237 120.200 -0.078 0.000 2.028 150 E HA -0.187 4.165 4.350 0.004 0.000 0.191 150 E C 2.071 178.618 176.600 -0.089 0.000 0.988 150 E CA 0.945 57.309 56.400 -0.060 0.000 0.799 150 E CB -0.139 29.533 29.700 -0.047 0.000 0.755 150 E HN 0.286 nan 8.360 nan 0.000 0.447 151 L N 0.803 121.974 121.223 -0.086 0.000 1.990 151 L HA -0.284 4.058 4.340 0.004 0.000 0.213 151 L C 2.527 179.319 176.870 -0.129 0.000 1.072 151 L CA 1.436 56.164 54.840 -0.186 0.000 0.755 151 L CB -0.469 41.528 42.059 -0.103 0.000 0.889 151 L HN 0.180 nan 8.230 nan 0.000 0.432 152 A N -0.267 122.563 122.820 0.016 0.000 1.884 152 A HA -0.312 4.010 4.320 0.004 0.000 0.219 152 A C 2.027 179.669 177.584 0.098 0.000 1.197 152 A CA 2.303 54.417 52.037 0.128 0.000 0.637 152 A CB -0.662 18.415 19.000 0.128 0.000 0.827 152 A HN 0.580 nan 8.150 nan 0.000 0.450 153 E N -0.808 119.407 120.200 0.025 0.000 2.072 153 E HA -0.162 4.190 4.350 0.004 0.000 0.191 153 E C 2.127 178.719 176.600 -0.013 0.000 0.985 153 E CA 1.059 57.471 56.400 0.020 0.000 0.801 153 E CB -0.136 29.566 29.700 0.003 0.000 0.750 153 E HN 0.628 nan 8.360 nan 0.000 0.452 154 K N 0.369 120.707 120.400 -0.104 0.000 2.015 154 K HA -0.237 4.085 4.320 0.004 0.000 0.216 154 K C 1.905 178.442 176.600 -0.105 0.000 1.052 154 K CA 1.754 57.932 56.287 -0.182 0.000 0.937 154 K CB -0.188 32.081 32.500 -0.384 0.000 0.719 154 K HN 0.144 nan 8.250 nan 0.000 0.446 155 Y N -0.548 119.758 120.300 0.010 0.000 2.373 155 Y HA 0.096 4.648 4.550 0.003 0.000 0.293 155 Y C 1.381 177.300 175.900 0.032 0.000 1.129 155 Y CA 0.921 59.031 58.100 0.018 0.000 1.226 155 Y CB -0.358 38.117 38.460 0.026 0.000 1.000 155 Y HN 0.413 nan 8.280 nan 0.000 0.549 156 G N 1.140 110.047 108.800 0.178 0.000 2.470 156 G HA2 -0.202 3.760 3.960 0.004 0.000 0.286 156 G HA3 -0.202 3.760 3.960 0.004 0.000 0.286 156 G C -0.321 174.667 174.900 0.146 0.000 1.115 156 G CA 0.249 45.425 45.100 0.128 0.000 1.122 156 G HN 0.470 nan 8.290 nan 0.000 0.522 157 I N -2.786 117.888 120.570 0.173 0.000 2.913 157 I HA 0.732 4.904 4.170 0.004 0.000 0.302 157 I C -2.269 173.971 176.117 0.204 0.000 1.246 157 I CA -3.195 58.213 61.300 0.180 0.000 1.010 157 I CB 2.102 40.217 38.000 0.190 0.000 1.259 157 I HN -0.027 nan 8.210 nan 0.000 0.434 158 P HA 0.002 nan 4.420 nan 0.000 0.268 158 P C -1.617 175.890 177.300 0.345 0.000 1.208 158 P CA 0.502 63.755 63.100 0.256 0.000 0.777 158 P CB 0.395 32.295 31.700 0.333 0.000 0.875 159 Y N 1.603 121.970 120.300 0.112 0.000 2.409 159 Y HA 0.609 5.160 4.550 0.001 0.000 0.343 159 Y C -1.474 174.393 175.900 -0.056 0.000 0.973 159 Y CA -1.089 57.082 58.100 0.119 0.000 1.064 159 Y CB 1.400 39.912 38.460 0.087 0.000 1.207 159 Y HN 0.146 nan 8.280 nan 0.000 0.452 160 F N 3.784 123.340 119.950 -0.658 0.000 2.557 160 F HA 0.309 4.839 4.527 0.005 0.000 0.316 160 F C -0.554 174.797 175.800 -0.748 0.000 1.141 160 F CA -0.814 56.828 58.000 -0.596 0.000 0.922 160 F CB 2.079 40.944 39.000 -0.225 0.000 1.194 160 F HN 0.484 nan 8.300 nan 0.000 0.443 161 E N 2.175 122.080 120.200 -0.492 0.000 2.130 161 E HA 0.453 4.805 4.350 0.004 0.000 0.284 161 E C -0.484 176.083 176.600 -0.056 0.000 1.018 161 E CA -0.276 55.971 56.400 -0.254 0.000 0.817 161 E CB 0.995 30.601 29.700 -0.156 0.000 1.078 161 E HN 0.651 nan 8.360 nan 0.000 0.396 162 T N 0.016 114.559 114.554 -0.019 0.000 2.907 162 T HA 0.615 4.968 4.350 0.004 0.000 0.290 162 T C -0.475 174.266 174.700 0.068 0.000 1.066 162 T CA -0.935 61.213 62.100 0.080 0.000 1.012 162 T CB 1.800 70.801 68.868 0.222 0.000 1.184 162 T HN 0.194 nan 8.240 nan 0.000 0.522 163 S N -0.680 115.074 115.700 0.089 0.000 2.672 163 S HA 0.608 5.080 4.470 0.004 0.000 0.291 163 S C 0.989 175.634 174.600 0.075 0.000 1.145 163 S CA -0.188 58.056 58.200 0.074 0.000 1.013 163 S CB 0.956 64.180 63.200 0.041 0.000 1.017 163 S HN 1.150 nan 8.310 nan 0.000 0.487 164 A N 4.407 127.295 122.820 0.113 0.000 1.968 164 A HA 0.271 4.593 4.320 0.004 0.000 0.217 164 A C 2.190 179.800 177.584 0.043 0.000 1.169 164 A CA 1.574 53.657 52.037 0.076 0.000 0.638 164 A CB -0.951 18.140 19.000 0.151 0.000 0.812 164 A HN 1.218 nan 8.150 nan 0.000 0.446 165 A N -0.392 122.454 122.820 0.044 0.000 1.898 165 A HA -0.064 4.258 4.320 0.004 0.000 0.216 165 A C 2.423 180.021 177.584 0.023 0.000 1.181 165 A CA 2.495 54.552 52.037 0.032 0.000 0.620 165 A CB -0.910 18.106 19.000 0.028 0.000 0.819 165 A HN 0.728 nan 8.150 nan 0.000 0.442 166 T N -5.879 108.685 114.554 0.017 0.000 3.042 166 T HA 0.429 4.781 4.350 0.004 0.000 0.245 166 T C 1.430 176.127 174.700 -0.005 0.000 1.029 166 T CA 1.325 63.430 62.100 0.009 0.000 1.120 166 T CB 0.318 69.193 68.868 0.011 0.000 0.917 166 T HN 1.681 nan 8.240 nan 0.000 0.467 167 G N 0.824 109.615 108.800 -0.014 0.000 2.192 167 G HA2 -0.196 3.766 3.960 0.004 0.000 0.193 167 G HA3 -0.196 3.766 3.960 0.004 0.000 0.193 167 G C -0.093 174.792 174.900 -0.024 0.000 0.999 167 G CA 0.069 45.145 45.100 -0.041 0.000 0.659 167 G HN 0.815 nan 8.290 nan 0.000 0.503 168 Q N 0.726 120.529 119.800 0.005 0.000 2.264 168 Q HA 0.169 4.511 4.340 0.004 0.000 0.296 168 Q C 1.162 177.192 176.000 0.050 0.000 1.103 168 Q CA 0.768 56.587 55.803 0.026 0.000 0.967 168 Q CB -0.035 28.721 28.738 0.031 0.000 1.090 168 Q HN 0.360 nan 8.270 nan 0.000 0.379 169 N N 1.813 120.551 118.700 0.064 0.000 2.809 169 N HA -0.252 4.491 4.740 0.004 0.000 0.244 169 N C 0.692 176.223 175.510 0.035 0.000 1.018 169 N CA 1.051 54.167 53.050 0.111 0.000 0.917 169 N CB -1.305 37.332 38.487 0.249 0.000 1.130 169 N HN 0.437 nan 8.380 nan 0.000 0.591 170 V N 0.548 120.443 119.914 -0.031 0.000 2.324 170 V HA -0.253 3.869 4.120 0.004 0.000 0.250 170 V C 2.161 178.168 176.094 -0.145 0.000 1.060 170 V CA 2.373 64.532 62.300 -0.235 0.000 1.042 170 V CB -0.239 31.322 31.823 -0.437 0.000 0.650 170 V HN 0.431 nan 8.190 nan 0.000 0.450 171 E N -0.207 119.985 120.200 -0.012 0.000 2.033 171 E HA -0.203 4.149 4.350 0.004 0.000 0.189 171 E C 2.256 178.835 176.600 -0.034 0.000 0.979 171 E CA 0.991 57.453 56.400 0.104 0.000 0.802 171 E CB -0.178 29.567 29.700 0.076 0.000 0.763 171 E HN 0.430 nan 8.360 nan 0.000 0.449 172 K N 1.010 121.369 120.400 -0.069 0.000 2.127 172 K HA -0.205 4.117 4.320 0.004 0.000 0.208 172 K C 2.248 178.537 176.600 -0.517 0.000 1.047 172 K CA 1.849 58.055 56.287 -0.135 0.000 0.927 172 K CB -0.065 32.479 32.500 0.073 0.000 0.716 172 K HN 0.116 nan 8.250 nan 0.000 0.450 173 S N -0.673 114.602 115.700 -0.708 0.000 2.368 173 S HA -0.105 4.367 4.470 0.004 0.000 0.224 173 S C 2.003 176.311 174.600 -0.488 0.000 1.029 173 S CA 1.269 58.877 58.200 -0.986 0.000 0.988 173 S CB -0.506 62.357 63.200 -0.561 0.000 0.838 173 S HN 0.085 nan 8.310 nan 0.000 0.462 174 V N 2.125 121.835 119.914 -0.340 0.000 2.427 174 V HA -0.105 4.017 4.120 0.004 0.000 0.248 174 V C 2.777 178.755 176.094 -0.193 0.000 1.051 174 V CA 1.991 64.098 62.300 -0.322 0.000 1.048 174 V CB -0.883 30.554 31.823 -0.643 0.000 0.666 174 V HN 0.530 nan 8.190 nan 0.000 0.456 175 E N 0.302 120.416 120.200 -0.143 0.000 2.051 175 E HA -0.200 4.152 4.350 0.004 0.000 0.192 175 E C 2.267 178.824 176.600 -0.072 0.000 0.991 175 E CA 1.829 58.187 56.400 -0.071 0.000 0.799 175 E CB -0.108 29.572 29.700 -0.035 0.000 0.748 175 E HN 0.637 nan 8.360 nan 0.000 0.449 176 T N 1.734 116.220 114.554 -0.113 0.000 2.833 176 T HA -0.154 4.198 4.350 0.004 0.000 0.269 176 T C 1.793 176.478 174.700 -0.025 0.000 1.054 176 T CA 0.677 62.759 62.100 -0.029 0.000 1.135 176 T CB -0.116 68.777 68.868 0.043 0.000 0.869 176 T HN 0.161 nan 8.240 nan 0.000 0.466 177 L N 0.452 121.626 121.223 -0.083 0.000 2.005 177 L HA -0.022 4.320 4.340 0.004 0.000 0.207 177 L C 2.417 179.260 176.870 -0.045 0.000 1.072 177 L CA 1.340 56.149 54.840 -0.052 0.000 0.744 177 L CB -0.446 41.558 42.059 -0.092 0.000 0.895 177 L HN 0.245 nan 8.230 nan 0.000 0.433 178 L N 0.380 121.564 121.223 -0.065 0.000 2.012 178 L HA -0.294 4.048 4.340 0.004 0.000 0.210 178 L C 2.319 179.160 176.870 -0.049 0.000 1.073 178 L CA 2.144 56.947 54.840 -0.062 0.000 0.748 178 L CB -1.145 40.879 42.059 -0.059 0.000 0.891 178 L HN 0.358 nan 8.230 nan 0.000 0.431 179 D N -0.658 119.722 120.400 -0.034 0.000 2.158 179 D HA -0.240 4.403 4.640 0.004 0.000 0.197 179 D C 2.189 178.484 176.300 -0.008 0.000 0.995 179 D CA 1.653 55.641 54.000 -0.020 0.000 0.846 179 D CB 0.064 40.864 40.800 -0.000 0.000 0.941 179 D HN 0.465 nan 8.370 nan 0.000 0.456 180 L N 1.024 122.252 121.223 0.007 0.000 2.044 180 L HA -0.019 4.323 4.340 0.004 0.000 0.205 180 L C 1.969 178.850 176.870 0.019 0.000 1.075 180 L CA 0.412 55.269 54.840 0.027 0.000 0.747 180 L CB -0.466 41.624 42.059 0.052 0.000 0.903 180 L HN 0.151 nan 8.230 nan 0.000 0.435 184 R N 0.000 120.506 120.500 0.010 0.000 2.786 184 R HA 0.000 4.342 4.340 0.004 0.000 0.208 184 R CA 0.000 56.112 56.100 0.019 0.000 0.921 184 R CB 0.000 30.309 30.300 0.015 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535