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 1y23_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENCIFCKIIA GDIPSAKVYE DEHVLAFLDI SQVTKGHTLV IPKTHIENVY DATA SEQUENCE EFTDELAKQY FHAVPKIARA IRDEFEPIGL NTLNNNGEKA GQSVFHYHMH DATA SEQUENCE IIPRYGKGDG FGAVWKTHAD DYKPEDLQNI SSSIAKRLA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.562 176.600 -0.064 0.000 1.382 5 E CA 0.000 56.334 56.400 -0.111 0.000 0.976 5 E CB 0.000 29.551 29.700 -0.248 0.000 0.812 6 N N -0.042 118.621 118.700 -0.061 0.000 2.275 6 N HA 0.163 4.903 4.740 0.000 0.000 0.236 6 N C -0.859 174.655 175.510 0.006 0.000 1.154 6 N CA 0.002 53.039 53.050 -0.021 0.000 0.866 6 N CB 0.433 38.909 38.487 -0.020 0.000 1.093 6 N HN 0.344 nan 8.380 nan 0.000 0.515 7 C N 1.262 120.571 119.300 0.014 0.000 2.394 7 C HA 0.327 4.787 4.460 0.000 0.000 0.362 7 C C 2.250 177.303 174.990 0.106 0.000 1.268 7 C CA -0.751 58.323 59.018 0.093 0.000 1.828 7 C CB -1.268 26.594 27.740 0.203 0.000 2.442 7 C HN 0.503 nan 8.230 nan 0.000 0.549 8 I N 4.989 125.600 120.570 0.070 0.000 2.286 8 I HA -0.083 4.087 4.170 0.000 0.000 0.248 8 I C 1.340 177.597 176.117 0.234 0.000 1.115 8 I CA 1.930 63.290 61.300 0.100 0.000 1.392 8 I CB -0.199 37.840 38.000 0.064 0.000 1.065 8 I HN 0.705 nan 8.210 nan 0.000 0.418 9 F N 0.852 120.807 119.950 0.007 0.000 2.259 9 F HA -0.147 4.380 4.527 0.000 0.000 0.298 9 F C 2.733 178.524 175.800 -0.014 0.000 1.088 9 F CA 0.670 58.624 58.000 -0.076 0.000 1.358 9 F CB -1.602 37.203 39.000 -0.325 0.000 1.040 9 F HN 0.249 nan 8.300 nan 0.000 0.505 10 C N 0.024 119.524 119.300 0.334 0.000 2.435 10 C HA -0.119 4.341 4.460 0.000 0.000 0.279 10 C C 2.642 177.712 174.990 0.134 0.000 1.321 10 C CA 0.587 59.770 59.018 0.275 0.000 1.752 10 C CB -0.884 27.010 27.740 0.256 0.000 1.959 10 C HN 0.364 nan 8.230 nan 0.000 0.500 11 K N 0.518 120.978 120.400 0.100 0.000 2.217 11 K HA 0.029 4.349 4.320 0.000 0.000 0.202 11 K C 1.705 178.301 176.600 -0.007 0.000 1.051 11 K CA 1.019 57.330 56.287 0.040 0.000 0.952 11 K CB -0.124 32.396 32.500 0.032 0.000 0.736 11 K HN 0.536 nan 8.250 nan 0.000 0.453 12 I N 0.861 121.406 120.570 -0.042 0.000 2.286 12 I HA -0.229 3.941 4.170 0.000 0.000 0.245 12 I C 2.158 178.199 176.117 -0.126 0.000 1.104 12 I CA 1.048 62.240 61.300 -0.180 0.000 1.397 12 I CB -0.164 37.566 38.000 -0.451 0.000 1.072 12 I HN 0.079 nan 8.210 nan 0.000 0.417 13 I N 0.978 121.528 120.570 -0.033 0.000 2.226 13 I HA -0.263 3.907 4.170 0.000 0.000 0.245 13 I C 2.732 178.864 176.117 0.025 0.000 1.100 13 I CA 1.399 62.718 61.300 0.031 0.000 1.374 13 I CB -0.429 37.643 38.000 0.120 0.000 1.057 13 I HN 0.151 nan 8.210 nan 0.000 0.413 14 A N 0.074 122.911 122.820 0.027 0.000 2.067 14 A HA 0.103 4.423 4.320 0.000 0.000 0.219 14 A C 1.995 179.578 177.584 -0.003 0.000 1.158 14 A CA 1.359 53.408 52.037 0.020 0.000 0.661 14 A CB -0.654 18.360 19.000 0.024 0.000 0.801 14 A HN 0.622 nan 8.150 nan 0.000 0.452 15 G N -1.263 107.523 108.800 -0.023 0.000 2.179 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 15 G C 0.460 175.340 174.900 -0.034 0.000 0.990 15 G CA 0.615 45.694 45.100 -0.035 0.000 0.646 15 G HN 0.407 nan 8.290 nan 0.000 0.517 16 D N 0.277 120.661 120.400 -0.027 0.000 2.097 16 D HA 0.044 4.684 4.640 0.000 0.000 0.197 16 D C 1.525 177.806 176.300 -0.032 0.000 0.984 16 D CA 0.847 54.834 54.000 -0.022 0.000 0.826 16 D CB 0.322 41.116 40.800 -0.010 0.000 0.973 16 D HN 0.538 nan 8.370 nan 0.000 0.460 17 I N 3.165 123.706 120.570 -0.049 0.000 2.353 17 I HA 0.182 4.352 4.170 0.000 0.000 0.293 17 I C -2.043 174.014 176.117 -0.100 0.000 0.992 17 I CA -2.056 59.206 61.300 -0.063 0.000 1.268 17 I CB 1.759 39.720 38.000 -0.065 0.000 1.387 17 I HN -0.192 nan 8.210 nan 0.000 0.478 18 P HA 0.170 nan 4.420 nan 0.000 0.272 18 P C -0.868 176.345 177.300 -0.146 0.000 1.240 18 P CA -0.182 62.863 63.100 -0.093 0.000 0.791 18 P CB 1.149 32.816 31.700 -0.056 0.000 0.978 19 S N -1.390 114.223 115.700 -0.145 0.000 2.552 19 S HA 0.605 5.075 4.470 0.000 0.000 0.272 19 S C -0.955 173.606 174.600 -0.064 0.000 1.150 19 S CA -0.936 57.154 58.200 -0.182 0.000 0.849 19 S CB 1.021 63.948 63.200 -0.454 0.000 1.113 19 S HN 0.539 nan 8.310 nan 0.000 0.458 20 A N 1.998 124.822 122.820 0.006 0.000 2.807 20 A HA 0.437 4.757 4.320 0.000 0.000 0.307 20 A C 0.274 177.920 177.584 0.105 0.000 1.532 20 A CA -0.544 51.524 52.037 0.053 0.000 1.215 20 A CB -0.642 18.398 19.000 0.067 0.000 1.127 20 A HN 0.647 nan 8.150 nan 0.000 0.543 21 K N 1.370 121.818 120.400 0.079 0.000 2.447 21 K HA 0.178 4.498 4.320 0.000 0.000 0.281 21 K C 0.512 177.173 176.600 0.102 0.000 1.031 21 K CA -0.157 56.197 56.287 0.110 0.000 1.019 21 K CB 1.057 33.592 32.500 0.058 0.000 0.918 21 K HN 0.405 nan 8.250 nan 0.000 0.476 22 V N 3.280 123.271 119.914 0.129 0.000 2.922 22 V HA 0.034 4.154 4.120 0.000 0.000 0.242 22 V C -0.314 175.881 176.094 0.168 0.000 1.094 22 V CA 0.330 62.701 62.300 0.119 0.000 1.106 22 V CB -0.091 31.790 31.823 0.098 0.000 0.799 22 V HN 0.713 nan 8.190 nan 0.000 0.474 23 Y N 0.002 120.309 120.300 0.011 0.000 2.552 23 Y HA 0.652 5.202 4.550 0.000 0.000 0.337 23 Y C -1.059 174.851 175.900 0.017 0.000 1.094 23 Y CA -0.846 57.252 58.100 -0.002 0.000 1.028 23 Y CB 1.765 40.202 38.460 -0.038 0.000 1.321 23 Y HN 0.114 nan 8.280 nan 0.000 0.456 24 E N 4.226 124.049 120.200 -0.629 0.000 2.388 24 E HA 0.326 4.676 4.350 0.000 0.000 0.289 24 E C -2.121 174.177 176.600 -0.504 0.000 0.944 24 E CA -0.564 55.624 56.400 -0.352 0.000 0.792 24 E CB 1.609 31.232 29.700 -0.128 0.000 1.239 24 E HN 0.762 nan 8.360 nan 0.000 0.412 25 D N 1.996 122.256 120.400 -0.233 0.000 2.958 25 D HA 0.154 4.794 4.640 0.000 0.000 0.306 25 D C 0.709 176.959 176.300 -0.082 0.000 1.226 25 D CA -0.412 53.501 54.000 -0.146 0.000 1.032 25 D CB 0.159 40.946 40.800 -0.021 0.000 1.400 25 D HN 0.322 nan 8.370 nan 0.000 0.587 26 E N -0.915 119.198 120.200 -0.145 0.000 2.070 26 E HA -0.196 4.155 4.350 0.000 0.000 0.197 26 E C 0.868 177.159 176.600 -0.514 0.000 1.004 26 E CA 1.546 57.702 56.400 -0.406 0.000 0.805 26 E CB -0.153 29.159 29.700 -0.648 0.000 0.744 26 E HN 0.475 nan 8.360 nan 0.000 0.451 27 H N -2.053 117.123 119.070 0.177 0.000 2.923 27 H HA 0.289 4.846 4.556 0.000 0.000 0.268 27 H C -0.148 175.343 175.328 0.271 0.000 1.148 27 H CA 0.024 56.197 56.048 0.208 0.000 1.146 27 H CB 1.064 30.957 29.762 0.219 0.000 1.607 27 H HN -0.134 nan 8.280 nan 0.000 0.566 28 V N 2.033 122.153 119.914 0.342 0.000 2.789 28 V HA 0.315 4.435 4.120 0.000 0.000 0.311 28 V C -0.875 175.405 176.094 0.309 0.000 1.073 28 V CA -0.899 61.624 62.300 0.371 0.000 0.921 28 V CB 3.040 35.090 31.823 0.379 0.000 1.009 28 V HN 0.029 nan 8.190 nan 0.000 0.426 29 L N 3.643 125.036 121.223 0.284 0.000 2.409 29 L HA 0.965 5.305 4.340 0.000 0.000 0.272 29 L C -0.321 176.657 176.870 0.180 0.000 0.980 29 L CA -0.236 54.752 54.840 0.247 0.000 0.826 29 L CB 1.681 43.880 42.059 0.233 0.000 1.268 29 L HN 0.850 nan 8.230 nan 0.000 0.407 30 A N 4.457 127.378 122.820 0.168 0.000 2.371 30 A HA 0.914 5.234 4.320 0.000 0.000 0.311 30 A C -1.374 176.219 177.584 0.015 0.000 1.068 30 A CA -0.384 51.608 52.037 -0.075 0.000 0.744 30 A CB 0.889 19.866 19.000 -0.039 0.000 1.239 30 A HN 0.750 nan 8.150 nan 0.000 0.435 31 F N -0.214 119.687 119.950 -0.083 0.000 2.668 31 F HA 0.711 5.238 4.527 0.000 0.000 0.309 31 F C -0.998 174.736 175.800 -0.109 0.000 1.117 31 F CA -1.404 56.544 58.000 -0.086 0.000 0.951 31 F CB 0.823 39.751 39.000 -0.120 0.000 1.323 31 F HN 0.428 nan 8.300 nan 0.000 0.451 32 L N 1.923 123.226 121.223 0.132 0.000 2.461 32 L HA 0.168 4.508 4.340 0.000 0.000 0.272 32 L C 0.093 176.972 176.870 0.013 0.000 1.197 32 L CA -0.009 54.847 54.840 0.027 0.000 0.836 32 L CB 0.188 42.286 42.059 0.064 0.000 1.105 32 L HN 0.636 nan 8.230 nan 0.000 0.477 33 D N 3.074 123.353 120.400 -0.202 0.000 2.313 33 D HA 0.106 4.746 4.640 0.000 0.000 0.239 33 D C 1.156 177.422 176.300 -0.057 0.000 1.142 33 D CA -0.410 53.453 54.000 -0.228 0.000 0.847 33 D CB 1.243 41.559 40.800 -0.807 0.000 1.082 33 D HN 0.509 nan 8.370 nan 0.000 0.480 34 I N 1.053 121.648 120.570 0.042 0.000 2.657 34 I HA -0.205 3.965 4.170 0.000 0.000 0.261 34 I C 1.403 177.567 176.117 0.078 0.000 1.212 34 I CA 0.575 61.912 61.300 0.060 0.000 1.453 34 I CB -0.139 37.900 38.000 0.064 0.000 1.092 34 I HN 0.047 nan 8.210 nan 0.000 0.452 35 S N 0.259 116.021 115.700 0.104 0.000 2.406 35 S HA -0.095 4.375 4.470 0.000 0.000 0.228 35 S C 0.729 175.435 174.600 0.176 0.000 1.020 35 S CA 0.442 58.730 58.200 0.146 0.000 0.965 35 S CB -0.279 63.039 63.200 0.197 0.000 0.798 35 S HN 0.570 nan 8.310 nan 0.000 0.488 36 Q N 0.432 120.373 119.800 0.234 0.000 2.431 36 Q HA -0.145 4.195 4.340 0.000 0.000 0.344 36 Q C 1.167 177.275 176.000 0.181 0.000 1.384 36 Q CA 0.694 56.637 55.803 0.234 0.000 0.984 36 Q CB -2.213 26.587 28.738 0.103 0.000 1.204 36 Q HN 0.638 nan 8.270 nan 0.000 0.392 37 V N -1.798 118.231 119.914 0.191 0.000 2.546 37 V HA -0.144 3.976 4.120 0.000 0.000 0.254 37 V C 1.058 177.160 176.094 0.013 0.000 1.076 37 V CA 2.108 64.424 62.300 0.027 0.000 1.087 37 V CB -0.602 31.162 31.823 -0.098 0.000 0.674 37 V HN 0.669 nan 8.190 nan 0.000 0.470 38 T N -3.237 111.325 114.554 0.015 0.000 2.853 38 T HA 0.390 4.740 4.350 0.000 0.000 0.311 38 T C -0.793 173.927 174.700 0.033 0.000 1.307 38 T CA -0.861 61.276 62.100 0.061 0.000 1.019 38 T CB 2.000 70.950 68.868 0.136 0.000 1.264 38 T HN 0.348 nan 8.240 nan 0.000 0.497 39 K N 0.348 120.709 120.400 -0.065 0.000 2.412 39 K HA 0.407 4.727 4.320 0.000 0.000 0.284 39 K C 1.361 177.708 176.600 -0.422 0.000 1.046 39 K CA 1.366 57.497 56.287 -0.260 0.000 0.999 39 K CB -0.457 31.765 32.500 -0.463 0.000 0.941 39 K HN 1.230 nan 8.250 nan 0.000 0.474 40 G N 2.634 111.236 108.800 -0.329 0.000 2.195 40 G HA2 -0.249 3.711 3.960 0.000 0.000 0.224 40 G HA3 -0.249 3.711 3.960 0.000 0.000 0.224 40 G C -0.180 174.735 174.900 0.025 0.000 0.990 40 G CA 0.143 45.094 45.100 -0.247 0.000 0.639 40 G HN 0.856 nan 8.290 nan 0.000 0.514 41 H N 1.981 121.010 119.070 -0.070 0.000 3.192 41 H HA 0.441 4.997 4.556 0.000 0.000 0.295 41 H C 0.041 175.355 175.328 -0.024 0.000 0.943 41 H CA 1.762 57.791 56.048 -0.032 0.000 1.416 41 H CB 0.046 29.807 29.762 -0.002 0.000 1.434 41 H HN 0.197 nan 8.280 nan 0.000 0.565 42 T N 6.703 121.322 114.554 0.108 0.000 2.893 42 T HA 0.435 4.785 4.350 0.000 0.000 0.293 42 T C -0.090 174.466 174.700 -0.240 0.000 1.027 42 T CA -0.808 61.220 62.100 -0.120 0.000 0.988 42 T CB 1.271 70.096 68.868 -0.072 0.000 1.043 42 T HN 0.430 nan 8.240 nan 0.000 0.461 43 L N 2.634 123.561 121.223 -0.494 0.000 2.296 43 L HA 0.647 4.987 4.340 0.000 0.000 0.286 43 L C -0.680 175.808 176.870 -0.636 0.000 1.023 43 L CA -0.949 53.510 54.840 -0.635 0.000 0.812 43 L CB 1.517 43.025 42.059 -0.918 0.000 1.223 43 L HN 0.346 nan 8.230 nan 0.000 0.421 44 V N 5.300 125.020 119.914 -0.324 0.000 2.384 44 V HA 0.538 4.658 4.120 0.000 0.000 0.287 44 V C -0.045 176.128 176.094 0.132 0.000 1.020 44 V CA -0.480 61.739 62.300 -0.134 0.000 0.850 44 V CB 1.603 33.365 31.823 -0.102 0.000 0.987 44 V HN 0.633 nan 8.190 nan 0.000 0.436 45 I N 3.246 123.925 120.570 0.183 0.000 2.969 45 I HA 0.791 4.961 4.170 0.000 0.000 0.307 45 I C -2.902 173.494 176.117 0.464 0.000 1.149 45 I CA -2.670 58.835 61.300 0.342 0.000 1.008 45 I CB 3.141 41.184 38.000 0.073 0.000 1.232 45 I HN 0.364 nan 8.210 nan 0.000 0.435 46 P HA 0.253 nan 4.420 nan 0.000 0.285 46 P C -0.524 177.001 177.300 0.376 0.000 1.259 46 P CA -0.404 62.926 63.100 0.384 0.000 0.794 46 P CB 1.815 33.588 31.700 0.123 0.000 0.940 47 K N 0.641 121.238 120.400 0.328 0.000 2.147 47 K HA -0.012 4.308 4.320 0.000 0.000 0.205 47 K C 0.610 177.366 176.600 0.259 0.000 1.049 47 K CA 1.145 57.602 56.287 0.283 0.000 0.936 47 K CB -0.407 32.228 32.500 0.224 0.000 0.722 47 K HN 0.520 nan 8.250 nan 0.000 0.446 48 T N 0.971 115.642 114.554 0.195 0.000 2.851 48 T HA 0.008 4.358 4.350 0.000 0.000 0.298 48 T C -0.347 174.347 174.700 -0.010 0.000 0.977 48 T CA -0.146 62.016 62.100 0.103 0.000 1.126 48 T CB 0.553 69.449 68.868 0.047 0.000 0.916 48 T HN 0.179 nan 8.240 nan 0.000 0.529 49 H N 4.107 123.108 119.070 -0.116 0.000 2.899 49 H HA 0.454 5.010 4.556 0.000 0.000 0.303 49 H C -0.047 175.082 175.328 -0.331 0.000 1.042 49 H CA -0.364 55.476 56.048 -0.348 0.000 1.479 49 H CB -0.041 29.619 29.762 -0.170 0.000 1.493 49 H HN 0.573 nan 8.280 nan 0.000 0.534 50 I N 1.366 121.352 120.570 -0.974 0.000 2.656 50 I HA 0.277 4.447 4.170 0.000 0.000 0.292 50 I C 0.667 176.397 176.117 -0.644 0.000 1.144 50 I CA -0.945 59.981 61.300 -0.624 0.000 1.038 50 I CB 2.351 40.033 38.000 -0.531 0.000 1.244 50 I HN 0.573 nan 8.210 nan 0.000 0.420 51 E N 3.775 123.779 120.200 -0.325 0.000 2.106 51 E HA -0.150 4.200 4.350 0.000 0.000 0.192 51 E C -0.043 176.581 176.600 0.041 0.000 0.984 51 E CA 1.609 57.962 56.400 -0.078 0.000 0.806 51 E CB 0.289 30.052 29.700 0.105 0.000 0.750 51 E HN 0.899 nan 8.360 nan 0.000 0.458 52 N N -3.056 115.675 118.700 0.052 0.000 3.277 52 N HA -0.046 4.694 4.740 0.000 0.000 0.278 52 N C 0.058 175.644 175.510 0.126 0.000 1.544 52 N CA -0.280 52.864 53.050 0.156 0.000 0.869 52 N CB 1.057 39.636 38.487 0.154 0.000 1.584 52 N HN -0.164 nan 8.380 nan 0.000 0.564 53 V N -0.142 119.891 119.914 0.198 0.000 2.867 53 V HA -0.159 3.961 4.120 0.000 0.000 0.260 53 V C 0.857 176.960 176.094 0.015 0.000 1.099 53 V CA 1.527 63.906 62.300 0.133 0.000 1.122 53 V CB -1.126 30.766 31.823 0.115 0.000 0.708 53 V HN 0.641 nan 8.190 nan 0.000 0.490 54 Y N 0.160 120.542 120.300 0.136 0.000 2.373 54 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 54 Y C 2.347 178.273 175.900 0.042 0.000 1.129 54 Y CA 1.228 59.379 58.100 0.084 0.000 1.226 54 Y CB -0.021 38.480 38.460 0.068 0.000 1.000 54 Y HN 0.303 nan 8.280 nan 0.000 0.549 55 E N -0.021 120.243 120.200 0.107 0.000 2.445 55 E HA 0.020 4.370 4.350 0.000 0.000 0.189 55 E C -0.529 176.008 176.600 -0.106 0.000 1.069 55 E CA -0.270 56.123 56.400 -0.012 0.000 0.871 55 E CB -0.127 29.528 29.700 -0.076 0.000 0.991 55 E HN 0.250 nan 8.360 nan 0.000 0.481 56 F N 1.575 121.465 119.950 -0.100 0.000 2.484 56 F HA 0.015 4.542 4.527 0.000 0.000 0.360 56 F C 1.203 176.957 175.800 -0.077 0.000 1.101 56 F CA -0.062 57.850 58.000 -0.146 0.000 1.251 56 F CB 0.800 39.668 39.000 -0.220 0.000 1.132 56 F HN -0.139 nan 8.300 nan 0.000 0.570 57 T N -0.394 114.269 114.554 0.181 0.000 2.952 57 T HA 0.234 4.584 4.350 0.000 0.000 0.286 57 T C 0.670 175.440 174.700 0.117 0.000 1.024 57 T CA -0.983 61.179 62.100 0.104 0.000 1.029 57 T CB 1.530 70.429 68.868 0.051 0.000 1.094 57 T HN 0.436 nan 8.240 nan 0.000 0.515 58 D N 0.371 120.808 120.400 0.060 0.000 2.104 58 D HA -0.122 4.518 4.640 0.000 0.000 0.194 58 D C 1.829 178.159 176.300 0.049 0.000 0.994 58 D CA 1.442 55.465 54.000 0.037 0.000 0.830 58 D CB -0.140 40.671 40.800 0.018 0.000 0.959 58 D HN 0.788 nan 8.370 nan 0.000 0.452 59 E N 0.597 120.823 120.200 0.044 0.000 2.051 59 E HA -0.150 4.200 4.350 0.000 0.000 0.192 59 E C 1.994 178.627 176.600 0.054 0.000 0.991 59 E CA 0.535 56.952 56.400 0.029 0.000 0.799 59 E CB -0.427 29.275 29.700 0.004 0.000 0.748 59 E HN 0.175 nan 8.360 nan 0.000 0.449 60 L N -0.035 121.248 121.223 0.099 0.000 2.141 60 L HA 0.055 4.395 4.340 0.000 0.000 0.209 60 L C 2.103 179.181 176.870 0.347 0.000 1.094 60 L CA 1.985 56.929 54.840 0.173 0.000 0.763 60 L CB -0.783 41.350 42.059 0.124 0.000 0.908 60 L HN 0.187 nan 8.230 nan 0.000 0.437 61 A N -0.492 122.493 122.820 0.274 0.000 1.898 61 A HA -0.236 4.084 4.320 0.000 0.000 0.216 61 A C 2.448 180.114 177.584 0.137 0.000 1.181 61 A CA 1.804 53.869 52.037 0.047 0.000 0.620 61 A CB -0.585 18.313 19.000 -0.170 0.000 0.819 61 A HN 0.497 nan 8.150 nan 0.000 0.442 62 K N -0.778 119.693 120.400 0.119 0.000 2.097 62 K HA -0.152 4.169 4.320 0.000 0.000 0.205 62 K C 1.488 178.197 176.600 0.183 0.000 1.050 62 K CA 1.385 57.744 56.287 0.119 0.000 0.938 62 K CB -0.084 32.450 32.500 0.056 0.000 0.718 62 K HN 0.363 nan 8.250 nan 0.000 0.442 63 Q N -0.817 119.100 119.800 0.195 0.000 2.444 63 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 63 Q C 0.934 177.238 176.000 0.507 0.000 0.948 63 Q CA 0.615 56.574 55.803 0.261 0.000 0.946 63 Q CB 0.208 28.974 28.738 0.048 0.000 1.027 63 Q HN 0.469 nan 8.270 nan 0.000 0.513 64 Y N -0.949 119.556 120.300 0.342 0.000 2.447 64 Y HA 0.015 4.565 4.550 0.000 0.000 0.286 64 Y C 1.753 177.755 175.900 0.169 0.000 1.153 64 Y CA -0.011 58.262 58.100 0.289 0.000 1.241 64 Y CB -0.391 38.279 38.460 0.350 0.000 1.284 64 Y HN -0.038 nan 8.280 nan 0.000 0.520 65 F N 2.278 122.147 119.950 -0.135 0.000 2.154 65 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 65 F C 2.939 178.553 175.800 -0.310 0.000 1.087 65 F CA 2.337 60.162 58.000 -0.291 0.000 1.274 65 F CB -0.865 38.084 39.000 -0.085 0.000 1.009 65 F HN 0.482 nan 8.300 nan 0.000 0.485 66 H N -0.681 118.232 119.070 -0.261 0.000 2.460 66 H HA -0.111 4.445 4.556 0.000 0.000 0.297 66 H C 1.923 177.008 175.328 -0.404 0.000 1.103 66 H CA 1.398 57.259 56.048 -0.312 0.000 1.292 66 H CB -1.122 28.571 29.762 -0.115 0.000 1.376 66 H HN 0.337 nan 8.280 nan 0.000 0.531 67 A N 1.371 123.431 122.820 -1.267 0.000 1.968 67 A HA 0.036 4.356 4.320 0.000 0.000 0.217 67 A C 2.838 179.934 177.584 -0.814 0.000 1.169 67 A CA 1.026 52.400 52.037 -1.105 0.000 0.638 67 A CB -0.646 17.669 19.000 -1.141 0.000 0.812 67 A HN 0.281 nan 8.150 nan 0.000 0.446 68 V N 0.559 120.011 119.914 -0.770 0.000 2.295 68 V HA -0.161 3.959 4.120 0.000 0.000 0.246 68 V C -0.187 175.623 176.094 -0.473 0.000 1.049 68 V CA 2.534 64.490 62.300 -0.572 0.000 1.024 68 V CB -1.403 30.108 31.823 -0.520 0.000 0.648 68 V HN 0.384 nan 8.190 nan 0.000 0.447 69 P HA -0.091 nan 4.420 nan 0.000 0.219 69 P C 1.550 178.691 177.300 -0.266 0.000 1.150 69 P CA 1.230 64.119 63.100 -0.351 0.000 0.814 69 P CB -0.006 31.483 31.700 -0.353 0.000 0.787 70 K N -0.612 119.602 120.400 -0.309 0.000 2.057 70 K HA -0.034 4.286 4.320 0.000 0.000 0.206 70 K C 2.007 178.478 176.600 -0.215 0.000 1.050 70 K CA 1.156 57.306 56.287 -0.230 0.000 0.935 70 K CB -0.509 31.846 32.500 -0.242 0.000 0.715 70 K HN 0.146 nan 8.250 nan 0.000 0.439 71 I N 0.974 121.361 120.570 -0.306 0.000 2.315 71 I HA -0.232 3.938 4.170 0.000 0.000 0.248 71 I C 2.495 178.533 176.117 -0.132 0.000 1.117 71 I CA 0.853 62.022 61.300 -0.219 0.000 1.404 71 I CB -0.377 37.451 38.000 -0.288 0.000 1.071 71 I HN 0.133 nan 8.210 nan 0.000 0.419 72 A N 1.057 123.783 122.820 -0.156 0.000 1.883 72 A HA -0.226 4.094 4.320 0.000 0.000 0.217 72 A C 2.426 179.968 177.584 -0.069 0.000 1.186 72 A CA 1.616 53.590 52.037 -0.106 0.000 0.624 72 A CB -0.608 18.315 19.000 -0.127 0.000 0.822 72 A HN 0.305 nan 8.150 nan 0.000 0.444 73 R N -0.781 119.670 120.500 -0.082 0.000 2.096 73 R HA -0.079 4.261 4.340 0.000 0.000 0.235 73 R C 2.473 178.753 176.300 -0.033 0.000 1.127 73 R CA 1.132 57.199 56.100 -0.055 0.000 0.968 73 R CB -0.434 29.829 30.300 -0.062 0.000 0.861 73 R HN 0.540 nan 8.270 nan 0.000 0.440 74 A N 1.119 123.919 122.820 -0.034 0.000 1.898 74 A HA -0.119 4.201 4.320 0.000 0.000 0.216 74 A C 2.096 179.685 177.584 0.010 0.000 1.181 74 A CA 1.134 53.161 52.037 -0.016 0.000 0.620 74 A CB -0.375 18.622 19.000 -0.006 0.000 0.819 74 A HN 0.178 nan 8.150 nan 0.000 0.442 75 I N -1.092 119.512 120.570 0.056 0.000 2.546 75 I HA -0.187 3.983 4.170 0.000 0.000 0.255 75 I C 2.656 178.881 176.117 0.179 0.000 1.163 75 I CA 1.161 62.573 61.300 0.187 0.000 1.457 75 I CB -0.255 37.848 38.000 0.171 0.000 1.092 75 I HN 0.378 nan 8.210 nan 0.000 0.434 76 R N 1.141 121.680 120.500 0.065 0.000 2.062 76 R HA -0.178 4.162 4.340 0.000 0.000 0.231 76 R C 1.694 178.015 176.300 0.035 0.000 1.136 76 R CA 1.991 58.116 56.100 0.041 0.000 0.948 76 R CB -0.144 30.153 30.300 -0.004 0.000 0.845 76 R HN 0.283 nan 8.270 nan 0.000 0.430 77 D N 0.053 120.453 120.400 -0.001 0.000 2.183 77 D HA -0.146 4.494 4.640 0.000 0.000 0.203 77 D C 1.767 178.027 176.300 -0.067 0.000 0.969 77 D CA 0.989 54.974 54.000 -0.026 0.000 0.842 77 D CB -0.093 40.686 40.800 -0.035 0.000 0.957 77 D HN 0.297 nan 8.370 nan 0.000 0.484 78 E N 0.136 120.257 120.200 -0.131 0.000 2.046 78 E HA -0.077 4.273 4.350 0.000 0.000 0.190 78 E C 1.281 177.623 176.600 -0.430 0.000 0.982 78 E CA 0.994 57.179 56.400 -0.359 0.000 0.800 78 E CB -0.274 29.074 29.700 -0.587 0.000 0.756 78 E HN 0.281 nan 8.360 nan 0.000 0.449 79 F N 0.535 120.532 119.950 0.080 0.000 2.678 79 F HA 0.328 4.855 4.527 -0.000 0.000 0.305 79 F C 0.048 175.947 175.800 0.165 0.000 1.090 79 F CA -0.000 58.088 58.000 0.148 0.000 1.272 79 F CB 0.190 39.353 39.000 0.271 0.000 1.060 79 F HN -0.147 nan 8.300 nan 0.000 0.576 80 E N 1.328 121.658 120.200 0.216 0.000 2.199 80 E HA -0.199 4.151 4.350 0.000 0.000 0.208 80 E C -2.246 174.440 176.600 0.143 0.000 1.310 80 E CA -0.308 56.173 56.400 0.136 0.000 0.709 80 E CB -1.380 28.380 29.700 0.100 0.000 1.127 80 E HN 0.267 nan 8.360 nan 0.000 0.354 81 P HA 0.031 nan 4.420 nan 0.000 0.274 81 P C 0.809 178.049 177.300 -0.099 0.000 1.256 81 P CA -0.003 63.007 63.100 -0.149 0.000 0.795 81 P CB 0.456 31.871 31.700 -0.475 0.000 1.038 82 I N -3.736 116.758 120.570 -0.126 0.000 3.861 82 I HA 0.515 4.685 4.170 0.000 0.000 0.329 82 I C 0.515 176.576 176.117 -0.095 0.000 1.321 82 I CA -0.240 61.017 61.300 -0.071 0.000 1.126 82 I CB -0.229 37.751 38.000 -0.035 0.000 1.018 82 I HN 0.400 nan 8.210 nan 0.000 0.407 83 G N 1.217 109.931 108.800 -0.143 0.000 2.356 83 G HA2 0.559 4.519 3.960 0.000 0.000 0.294 83 G HA3 0.559 4.519 3.960 0.000 0.000 0.294 83 G C -2.141 172.667 174.900 -0.155 0.000 1.423 83 G CA -0.636 44.389 45.100 -0.124 0.000 0.806 83 G HN 0.208 nan 8.290 nan 0.000 0.527 84 L N -0.154 120.999 121.223 -0.117 0.000 2.643 84 L HA 0.600 4.940 4.340 0.000 0.000 0.257 84 L C -1.709 175.103 176.870 -0.096 0.000 0.922 84 L CA -0.771 53.996 54.840 -0.121 0.000 0.909 84 L CB 2.125 44.118 42.059 -0.110 0.000 1.424 84 L HN 0.772 nan 8.230 nan 0.000 0.422 85 N N 0.566 119.194 118.700 -0.119 0.000 2.381 85 N HA 0.827 5.567 4.740 0.000 0.000 0.294 85 N C -1.506 173.912 175.510 -0.153 0.000 1.216 85 N CA -0.594 52.381 53.050 -0.125 0.000 0.803 85 N CB 2.238 40.637 38.487 -0.147 0.000 1.372 85 N HN 0.583 nan 8.380 nan 0.000 0.500 86 T N -1.256 113.229 114.554 -0.116 0.000 2.879 86 T HA 0.670 5.020 4.350 0.000 0.000 0.290 86 T C -1.278 173.369 174.700 -0.089 0.000 0.993 86 T CA -0.709 61.342 62.100 -0.082 0.000 0.975 86 T CB 0.774 69.638 68.868 -0.006 0.000 0.981 86 T HN 0.348 nan 8.240 nan 0.000 0.439 87 L N 2.963 124.124 121.223 -0.102 0.000 2.410 87 L HA 0.646 4.986 4.340 0.000 0.000 0.270 87 L C -1.035 175.810 176.870 -0.043 0.000 0.983 87 L CA -0.538 54.244 54.840 -0.096 0.000 0.822 87 L CB 2.025 43.932 42.059 -0.254 0.000 1.285 87 L HN 0.950 nan 8.230 nan 0.000 0.409 88 N N 3.396 122.063 118.700 -0.055 0.000 2.314 88 N HA 0.448 5.188 4.740 0.000 0.000 0.294 88 N C -1.619 173.837 175.510 -0.090 0.000 1.029 88 N CA -0.607 52.359 53.050 -0.139 0.000 0.845 88 N CB 1.223 39.660 38.487 -0.084 0.000 1.321 88 N HN 0.656 nan 8.380 nan 0.000 0.481 89 N N 2.422 121.045 118.700 -0.127 0.000 2.372 89 N HA 0.325 5.065 4.740 0.000 0.000 0.285 89 N C -1.452 174.044 175.510 -0.023 0.000 1.008 89 N CA -0.493 52.532 53.050 -0.041 0.000 0.880 89 N CB 1.320 39.796 38.487 -0.019 0.000 1.239 89 N HN 0.552 nan 8.380 nan 0.000 0.484 90 N N 1.076 119.784 118.700 0.013 0.000 2.524 90 N HA 0.520 5.260 4.740 0.000 0.000 0.261 90 N C -0.011 175.578 175.510 0.132 0.000 0.998 90 N CA -0.354 52.729 53.050 0.054 0.000 0.915 90 N CB 2.029 40.518 38.487 0.002 0.000 1.187 90 N HN 0.795 nan 8.380 nan 0.000 0.507 91 G N 1.062 109.953 108.800 0.152 0.000 2.784 91 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 91 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 91 G C 0.470 175.465 174.900 0.159 0.000 1.156 91 G CA -0.587 44.654 45.100 0.235 0.000 0.757 91 G HN 0.516 nan 8.290 nan 0.000 0.642 92 E N 0.510 120.873 120.200 0.270 0.000 2.118 92 E HA -0.196 4.154 4.350 0.000 0.000 0.195 92 E C 1.952 178.622 176.600 0.117 0.000 0.992 92 E CA 1.467 57.989 56.400 0.204 0.000 0.804 92 E CB -0.066 29.794 29.700 0.267 0.000 0.741 92 E HN 0.419 nan 8.360 nan 0.000 0.458 93 K N -0.327 120.143 120.400 0.116 0.000 2.439 93 K HA -0.017 4.303 4.320 0.000 0.000 0.197 93 K C 1.392 178.035 176.600 0.073 0.000 1.041 93 K CA 0.815 57.152 56.287 0.084 0.000 0.970 93 K CB 0.069 32.616 32.500 0.079 0.000 0.773 93 K HN 0.140 nan 8.250 nan 0.000 0.479 94 A N -0.132 122.733 122.820 0.075 0.000 2.348 94 A HA 0.428 4.748 4.320 0.000 0.000 0.224 94 A C 1.285 178.896 177.584 0.044 0.000 1.227 94 A CA 0.678 52.752 52.037 0.063 0.000 0.885 94 A CB 0.154 19.197 19.000 0.070 0.000 0.933 94 A HN 0.309 nan 8.150 nan 0.000 0.506 95 G N -0.900 107.923 108.800 0.038 0.000 2.184 95 G HA2 -0.227 3.733 3.960 0.000 0.000 0.206 95 G HA3 -0.227 3.733 3.960 0.000 0.000 0.206 95 G C 0.189 175.092 174.900 0.005 0.000 0.995 95 G CA 0.158 45.274 45.100 0.027 0.000 0.651 95 G HN 0.723 nan 8.290 nan 0.000 0.511 96 Q N 1.368 121.138 119.800 -0.050 0.000 2.286 96 Q HA 0.534 4.874 4.340 0.000 0.000 0.265 96 Q C 1.596 177.411 176.000 -0.309 0.000 1.080 96 Q CA 0.694 56.379 55.803 -0.196 0.000 0.906 96 Q CB 0.478 28.981 28.738 -0.393 0.000 1.227 96 Q HN 0.559 nan 8.270 nan 0.000 0.409 97 S N 2.324 117.918 115.700 -0.177 0.000 2.475 97 S HA 0.138 4.608 4.470 0.000 0.000 0.224 97 S C 0.414 174.891 174.600 -0.204 0.000 1.042 97 S CA -0.159 57.974 58.200 -0.111 0.000 0.935 97 S CB 0.559 63.766 63.200 0.012 0.000 0.801 97 S HN 0.353 nan 8.310 nan 0.000 0.509 98 V N 2.579 122.257 119.914 -0.394 0.000 2.409 98 V HA 0.452 4.572 4.120 0.000 0.000 0.291 98 V C -1.110 174.601 176.094 -0.637 0.000 1.020 98 V CA -0.741 61.240 62.300 -0.532 0.000 0.848 98 V CB 0.915 32.112 31.823 -1.043 0.000 0.990 98 V HN 0.407 nan 8.190 nan 0.000 0.430 99 F N 4.513 124.330 119.950 -0.222 0.000 2.659 99 F HA 0.340 4.867 4.527 0.000 0.000 0.360 99 F C 0.614 176.368 175.800 -0.076 0.000 1.218 99 F CA 0.118 58.053 58.000 -0.109 0.000 1.317 99 F CB -0.392 38.597 39.000 -0.019 0.000 1.697 99 F HN 0.597 nan 8.300 nan 0.000 0.637 100 H N -0.088 118.819 119.070 -0.272 0.000 3.149 100 H HA 0.168 4.724 4.556 0.000 0.000 0.334 100 H C -0.805 174.405 175.328 -0.198 0.000 1.000 100 H CA -1.171 54.738 56.048 -0.232 0.000 1.415 100 H CB 0.727 30.444 29.762 -0.075 0.000 1.819 100 H HN 0.225 nan 8.280 nan 0.000 0.486 101 Y N 6.394 126.697 120.300 0.005 0.000 2.987 101 Y HA -0.002 4.548 4.550 0.000 0.000 0.339 101 Y C -0.535 175.568 175.900 0.338 0.000 1.272 101 Y CA 1.079 59.245 58.100 0.109 0.000 1.562 101 Y CB 0.155 38.524 38.460 -0.152 0.000 1.253 101 Y HN 0.731 nan 8.280 nan 0.000 0.604 102 H N 4.361 123.017 119.070 -0.690 0.000 3.079 102 H HA 0.435 4.991 4.556 0.000 0.000 0.356 102 H C -1.998 173.025 175.328 -0.509 0.000 1.221 102 H CA -1.851 53.978 56.048 -0.365 0.000 1.185 102 H CB 0.750 30.468 29.762 -0.073 0.000 1.882 102 H HN 0.687 nan 8.280 nan 0.000 0.543 103 M N 2.146 121.632 119.600 -0.191 0.000 2.181 103 M HA 0.328 4.808 4.480 0.000 0.000 0.323 103 M C -1.440 174.725 176.300 -0.226 0.000 1.004 103 M CA -0.085 55.128 55.300 -0.146 0.000 0.941 103 M CB 0.727 33.427 32.600 0.166 0.000 1.579 103 M HN 0.711 nan 8.290 nan 0.000 0.427 104 H N 4.939 123.893 119.070 -0.194 0.000 2.742 104 H HA 0.451 5.007 4.556 0.000 0.000 0.302 104 H C -0.756 174.498 175.328 -0.124 0.000 1.069 104 H CA 0.405 56.378 56.048 -0.124 0.000 1.446 104 H CB 0.535 30.207 29.762 -0.150 0.000 1.462 104 H HN 0.621 nan 8.280 nan 0.000 0.499 105 I N 5.774 126.363 120.570 0.032 0.000 2.328 105 I HA 0.206 4.376 4.170 0.000 0.000 0.287 105 I C -0.403 175.704 176.117 -0.016 0.000 1.012 105 I CA -0.226 61.055 61.300 -0.032 0.000 1.195 105 I CB 0.705 38.671 38.000 -0.057 0.000 1.350 105 I HN 0.470 nan 8.210 nan 0.000 0.464 106 I N 9.108 129.594 120.570 -0.141 0.000 2.390 106 I HA 0.315 4.485 4.170 0.000 0.000 0.283 106 I C -2.221 173.787 176.117 -0.182 0.000 1.016 106 I CA -1.971 59.199 61.300 -0.216 0.000 1.151 106 I CB 1.422 39.156 38.000 -0.442 0.000 1.293 106 I HN 0.254 nan 8.210 nan 0.000 0.458 107 P HA 0.209 nan 4.420 nan 0.000 0.275 107 P C -0.918 176.142 177.300 -0.400 0.000 1.228 107 P CA -0.471 62.457 63.100 -0.288 0.000 0.786 107 P CB 0.937 32.464 31.700 -0.289 0.000 0.927 108 R N 2.325 122.539 120.500 -0.477 0.000 2.514 108 R HA 0.320 4.660 4.340 0.000 0.000 0.301 108 R C -0.120 175.846 176.300 -0.558 0.000 0.962 108 R CA -0.520 55.368 56.100 -0.352 0.000 0.882 108 R CB 0.933 31.142 30.300 -0.152 0.000 1.143 108 R HN 0.575 nan 8.270 nan 0.000 0.452 109 Y N -0.368 119.920 120.300 -0.020 0.000 2.527 109 Y HA 0.237 4.787 4.550 0.000 0.000 0.247 109 Y C 1.482 177.374 175.900 -0.013 0.000 1.138 109 Y CA 0.387 58.478 58.100 -0.014 0.000 1.228 109 Y CB 1.064 39.512 38.460 -0.020 0.000 1.252 109 Y HN 0.974 nan 8.280 nan 0.000 0.531 110 G N 0.912 109.765 108.800 0.087 0.000 2.662 110 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 110 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 110 G C -0.548 174.379 174.900 0.045 0.000 1.212 110 G CA -0.787 44.340 45.100 0.046 0.000 0.968 110 G HN 0.068 nan 8.290 nan 0.000 0.576 111 K N 1.987 122.408 120.400 0.034 0.000 2.466 111 K HA 0.338 4.658 4.320 0.000 0.000 0.278 111 K C 1.299 177.916 176.600 0.027 0.000 1.048 111 K CA 1.421 57.720 56.287 0.020 0.000 1.088 111 K CB 0.100 32.609 32.500 0.014 0.000 0.884 111 K HN 2.148 nan 8.250 nan 0.000 0.478 112 G N 2.786 111.596 108.800 0.017 0.000 2.238 112 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 112 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 112 G C -0.286 174.631 174.900 0.028 0.000 0.996 112 G CA -0.415 44.695 45.100 0.016 0.000 0.632 112 G HN 0.653 nan 8.290 nan 0.000 0.503 113 D N 1.077 121.504 120.400 0.045 0.000 2.531 113 D HA 0.368 5.008 4.640 0.000 0.000 0.239 113 D C 1.562 177.879 176.300 0.027 0.000 1.144 113 D CA 0.953 54.988 54.000 0.058 0.000 0.869 113 D CB 0.992 41.823 40.800 0.051 0.000 1.160 113 D HN 0.331 nan 8.370 nan 0.000 0.484 114 G N 2.032 110.857 108.800 0.042 0.000 2.744 114 G HA2 -0.084 3.876 3.960 0.000 0.000 0.211 114 G HA3 -0.084 3.876 3.960 0.000 0.000 0.211 114 G C 0.292 175.222 174.900 0.051 0.000 1.143 114 G CA 0.005 45.124 45.100 0.032 0.000 0.788 114 G HN 0.397 nan 8.290 nan 0.000 0.534 115 F N 0.671 120.567 119.950 -0.089 0.000 2.508 115 F HA 0.711 5.238 4.527 0.000 0.000 0.325 115 F C 0.066 175.818 175.800 -0.081 0.000 1.090 115 F CA -0.926 57.009 58.000 -0.109 0.000 0.945 115 F CB 2.103 41.001 39.000 -0.170 0.000 1.156 115 F HN 0.076 nan 8.300 nan 0.000 0.463 116 G N 2.738 110.673 108.800 -1.440 0.000 2.732 116 G HA2 0.622 4.582 3.960 0.000 0.000 0.296 116 G HA3 0.622 4.582 3.960 0.000 0.000 0.296 116 G C -2.299 171.992 174.900 -1.014 0.000 1.448 116 G CA -0.476 44.002 45.100 -1.037 0.000 0.911 116 G HN 0.949 nan 8.290 nan 0.000 0.528 117 A N 0.730 123.197 122.820 -0.587 0.000 2.288 117 A HA 0.711 5.031 4.320 0.000 0.000 0.320 117 A C -0.074 177.500 177.584 -0.018 0.000 1.217 117 A CA -0.525 51.381 52.037 -0.218 0.000 0.840 117 A CB 1.343 20.313 19.000 -0.050 0.000 1.179 117 A HN 1.179 nan 8.150 nan 0.000 0.504 118 V N 3.756 123.705 119.914 0.058 0.000 2.427 118 V HA 0.145 4.265 4.120 0.000 0.000 0.268 118 V C -0.355 175.892 176.094 0.254 0.000 1.046 118 V CA -0.048 62.311 62.300 0.099 0.000 0.970 118 V CB 0.325 32.176 31.823 0.047 0.000 1.001 118 V HN 0.845 nan 8.190 nan 0.000 0.476 119 W N 6.277 127.551 121.300 -0.044 0.000 2.424 119 W HA 0.496 5.156 4.660 -0.000 0.000 0.318 119 W C -0.612 175.878 176.519 -0.049 0.000 1.016 119 W CA -0.982 56.343 57.345 -0.034 0.000 1.268 119 W CB 1.697 31.135 29.460 -0.038 0.000 1.297 119 W HN 0.459 nan 8.180 nan 0.000 0.428 120 K N 3.938 124.173 120.400 -0.275 0.000 2.507 120 K HA 0.285 4.605 4.320 0.000 0.000 0.253 120 K C -0.017 176.239 176.600 -0.573 0.000 0.969 120 K CA -0.413 55.690 56.287 -0.306 0.000 0.908 120 K CB 2.174 34.572 32.500 -0.169 0.000 1.127 120 K HN 0.102 nan 8.250 nan 0.000 0.437 121 T N 2.262 116.530 114.554 -0.476 0.000 2.913 121 T HA 0.143 4.493 4.350 0.000 0.000 0.297 121 T C 0.242 174.583 174.700 -0.598 0.000 1.029 121 T CA -0.071 61.786 62.100 -0.404 0.000 1.104 121 T CB 0.304 69.085 68.868 -0.144 0.000 0.964 121 T HN 0.494 nan 8.240 nan 0.000 0.532 122 H N 0.830 119.893 119.070 -0.011 0.000 2.924 122 H HA 0.358 4.914 4.556 0.000 0.000 0.229 122 H C 1.218 176.644 175.328 0.163 0.000 1.345 122 H CA -0.305 55.787 56.048 0.073 0.000 1.044 122 H CB 0.090 29.922 29.762 0.116 0.000 2.221 122 H HN 0.708 nan 8.280 nan 0.000 0.574 123 A N 0.438 123.346 122.820 0.147 0.000 1.933 123 A HA -0.137 4.183 4.320 0.000 0.000 0.218 123 A C 1.657 179.349 177.584 0.181 0.000 1.175 123 A CA 1.356 53.481 52.037 0.147 0.000 0.628 123 A CB 0.024 19.064 19.000 0.066 0.000 0.814 123 A HN 0.182 nan 8.150 nan 0.000 0.444 124 D N 0.036 120.514 120.400 0.130 0.000 2.363 124 D HA -0.014 4.626 4.640 0.000 0.000 0.226 124 D C 0.187 176.536 176.300 0.081 0.000 1.020 124 D CA 0.677 54.733 54.000 0.093 0.000 0.892 124 D CB -0.158 40.675 40.800 0.055 0.000 0.900 124 D HN 0.416 nan 8.370 nan 0.000 0.531 125 D N -0.993 119.479 120.400 0.121 0.000 2.339 125 D HA 0.013 4.653 4.640 0.000 0.000 0.217 125 D C -0.337 175.785 176.300 -0.296 0.000 1.050 125 D CA 0.348 54.296 54.000 -0.087 0.000 0.856 125 D CB 0.199 40.910 40.800 -0.148 0.000 0.922 125 D HN 0.217 nan 8.370 nan 0.000 0.518 126 Y N 0.066 120.375 120.300 0.016 0.000 2.477 126 Y HA 0.409 4.959 4.550 -0.000 0.000 0.347 126 Y C 0.401 176.307 175.900 0.010 0.000 0.981 126 Y CA -1.183 56.922 58.100 0.010 0.000 1.033 126 Y CB 1.562 40.028 38.460 0.011 0.000 1.245 126 Y HN -0.455 nan 8.280 nan 0.000 0.455 127 K N 3.454 123.945 120.400 0.151 0.000 2.095 127 K HA 0.310 4.630 4.320 0.000 0.000 0.252 127 K C -1.912 174.742 176.600 0.090 0.000 0.977 127 K CA -1.906 54.435 56.287 0.090 0.000 0.900 127 K CB 1.145 33.675 32.500 0.050 0.000 1.060 127 K HN 0.292 nan 8.250 nan 0.000 0.449 128 P HA -0.206 nan 4.420 nan 0.000 0.217 128 P C 0.378 177.703 177.300 0.042 0.000 1.148 128 P CA 1.585 64.712 63.100 0.045 0.000 0.828 128 P CB 0.286 32.005 31.700 0.032 0.000 0.783 129 E N -0.337 119.888 120.200 0.042 0.000 2.152 129 E HA -0.125 4.225 4.350 0.000 0.000 0.192 129 E C 1.640 178.269 176.600 0.047 0.000 0.983 129 E CA 0.757 57.179 56.400 0.036 0.000 0.818 129 E CB -0.312 29.405 29.700 0.028 0.000 0.758 129 E HN 0.267 nan 8.360 nan 0.000 0.467 130 D N 0.932 121.375 120.400 0.072 0.000 2.144 130 D HA -0.109 4.531 4.640 0.000 0.000 0.200 130 D C 2.044 178.405 176.300 0.100 0.000 0.978 130 D CA 0.765 54.827 54.000 0.103 0.000 0.833 130 D CB -0.136 40.764 40.800 0.167 0.000 0.961 130 D HN 0.158 nan 8.370 nan 0.000 0.470 131 L N 0.192 121.461 121.223 0.077 0.000 2.083 131 L HA -0.182 4.158 4.340 0.000 0.000 0.209 131 L C 2.417 179.296 176.870 0.016 0.000 1.083 131 L CA 0.892 55.744 54.840 0.021 0.000 0.752 131 L CB -0.319 41.738 42.059 -0.003 0.000 0.899 131 L HN -0.038 nan 8.230 nan 0.000 0.433 132 Q N 0.234 120.049 119.800 0.024 0.000 2.079 132 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 132 Q C 2.087 178.099 176.000 0.020 0.000 0.974 132 Q CA 1.411 57.225 55.803 0.018 0.000 0.840 132 Q CB -0.159 28.590 28.738 0.018 0.000 0.898 132 Q HN 0.442 nan 8.270 nan 0.000 0.430 133 N N -0.259 118.458 118.700 0.028 0.000 2.106 133 N HA -0.094 4.646 4.740 0.000 0.000 0.188 133 N C 1.833 177.360 175.510 0.028 0.000 1.029 133 N CA 1.171 54.237 53.050 0.028 0.000 0.848 133 N CB -0.211 38.296 38.487 0.034 0.000 1.007 133 N HN 0.296 nan 8.380 nan 0.000 0.423 134 I N 1.237 121.828 120.570 0.035 0.000 2.226 134 I HA -0.258 3.913 4.170 0.000 0.000 0.245 134 I C 2.537 178.662 176.117 0.013 0.000 1.100 134 I CA 1.190 62.508 61.300 0.029 0.000 1.374 134 I CB -0.372 37.646 38.000 0.031 0.000 1.057 134 I HN 0.184 nan 8.210 nan 0.000 0.413 135 S N -0.298 115.405 115.700 0.006 0.000 2.345 135 S HA -0.218 4.252 4.470 0.000 0.000 0.220 135 S C 2.212 176.816 174.600 0.006 0.000 1.031 135 S CA 1.455 59.656 58.200 0.002 0.000 0.996 135 S CB -0.753 62.446 63.200 -0.003 0.000 0.882 135 S HN 0.412 nan 8.310 nan 0.000 0.445 136 S N 1.643 117.348 115.700 0.009 0.000 2.365 136 S HA -0.156 4.314 4.470 0.000 0.000 0.225 136 S C 2.105 176.711 174.600 0.009 0.000 1.039 136 S CA 1.887 60.092 58.200 0.009 0.000 1.033 136 S CB -1.119 62.086 63.200 0.010 0.000 0.887 136 S HN 0.645 nan 8.310 nan 0.000 0.447 137 S N 1.377 117.084 115.700 0.012 0.000 2.365 137 S HA -0.083 4.387 4.470 0.000 0.000 0.225 137 S C 1.765 176.371 174.600 0.011 0.000 1.039 137 S CA 1.748 59.955 58.200 0.012 0.000 1.033 137 S CB -0.560 62.649 63.200 0.015 0.000 0.887 137 S HN 0.581 nan 8.310 nan 0.000 0.447 138 I N 1.623 122.200 120.570 0.012 0.000 2.179 138 I HA -0.188 3.982 4.170 0.000 0.000 0.242 138 I C 2.677 178.801 176.117 0.011 0.000 1.088 138 I CA 1.111 62.419 61.300 0.013 0.000 1.357 138 I CB -0.532 37.476 38.000 0.014 0.000 1.051 138 I HN 0.268 nan 8.210 nan 0.000 0.409 139 A N 0.639 123.464 122.820 0.009 0.000 2.070 139 A HA -0.203 4.117 4.320 0.000 0.000 0.220 139 A C 2.277 179.865 177.584 0.007 0.000 1.159 139 A CA 1.422 53.463 52.037 0.007 0.000 0.656 139 A CB -0.445 18.559 19.000 0.005 0.000 0.800 139 A HN 0.346 nan 8.150 nan 0.000 0.453 140 K N -0.396 120.008 120.400 0.007 0.000 2.057 140 K HA -0.139 4.181 4.320 0.000 0.000 0.207 140 K C 2.171 178.774 176.600 0.006 0.000 1.049 140 K CA 1.521 57.812 56.287 0.006 0.000 0.931 140 K CB -0.174 32.330 32.500 0.006 0.000 0.714 140 K HN 0.527 nan 8.250 nan 0.000 0.440 141 R N 0.691 121.195 120.500 0.007 0.000 2.115 141 R HA 0.002 4.342 4.340 0.000 0.000 0.226 141 R C 1.509 177.815 176.300 0.009 0.000 1.100 141 R CA 0.643 56.748 56.100 0.008 0.000 0.980 141 R CB -0.311 29.994 30.300 0.009 0.000 0.875 141 R HN 0.110 nan 8.270 nan 0.000 0.445 142 L N 1.315 122.544 121.223 0.009 0.000 2.801 142 L HA 0.182 4.522 4.340 0.000 0.000 0.250 142 L C 0.370 177.243 176.870 0.006 0.000 1.222 142 L CA -0.388 54.458 54.840 0.009 0.000 1.054 142 L CB -0.431 41.633 42.059 0.008 0.000 1.330 142 L HN 0.198 nan 8.230 nan 0.000 0.426 143 A N 0.000 122.823 122.820 0.006 0.000 2.254 143 A HA 0.000 4.320 4.320 0.000 0.000 0.244 143 A CA 0.000 52.040 52.037 0.004 0.000 0.836 143 A CB 0.000 19.002 19.000 0.004 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486