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 3ewr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEKLNAFLVH DNVAFYQGDV DTVVNGVDFD FIVNAANENL AHGGGLAKAL DATA SEQUENCE DVYTKGKLQR LSKEHIGLAG KVKVGTGVMV ECDSLRIFNV VGPRKGKHER DATA SEQUENCE DLLIKAYNTI NNEQGTPLTP ILSCGIFGIK LETSLEVLLD VCNTKEVKVF DATA SEQUENCE VYTDTEVCKV KDFVSGL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 2.883 123.097 120.200 0.023 0.000 2.529 2 E HA -0.028 4.434 4.350 0.185 0.000 0.259 2 E C 0.410 177.035 176.600 0.042 0.000 0.966 2 E CA 0.296 56.712 56.400 0.027 0.000 0.937 2 E CB 0.805 30.543 29.700 0.064 0.000 0.923 2 E HN 0.294 nan 8.360 nan 0.000 0.468 3 K N 3.080 123.496 120.400 0.026 0.000 2.025 3 K HA -0.078 4.354 4.320 0.185 0.000 0.207 3 K C 0.650 177.291 176.600 0.068 0.000 1.049 3 K CA 0.736 57.045 56.287 0.036 0.000 0.933 3 K CB -0.115 32.397 32.500 0.020 0.000 0.714 3 K HN 0.419 nan 8.250 nan 0.000 0.438 4 L N 2.089 123.367 121.223 0.093 0.000 2.275 4 L HA 0.198 4.649 4.340 0.185 0.000 0.288 4 L C -1.080 175.941 176.870 0.250 0.000 1.046 4 L CA -0.259 54.675 54.840 0.156 0.000 0.805 4 L CB 0.927 43.080 42.059 0.157 0.000 1.193 4 L HN 0.045 nan 8.230 nan 0.000 0.426 5 N N 3.648 122.466 118.700 0.196 0.000 2.530 5 N HA 0.503 5.355 4.740 0.185 0.000 0.273 5 N C -0.271 175.300 175.510 0.102 0.000 1.173 5 N CA -0.062 53.081 53.050 0.154 0.000 0.967 5 N CB 0.877 39.419 38.487 0.091 0.000 1.109 5 N HN 0.880 nan 8.380 nan 0.000 0.453 6 A N 1.397 124.116 122.820 -0.168 0.000 2.462 6 A HA 0.138 4.569 4.320 0.185 0.000 0.243 6 A C 0.578 178.038 177.584 -0.206 0.000 1.076 6 A CA -0.283 51.378 52.037 -0.627 0.000 0.773 6 A CB -0.333 18.126 19.000 -0.902 0.000 1.010 6 A HN 0.856 nan 8.150 nan 0.000 0.493 7 F N 0.920 120.798 119.950 -0.121 0.000 2.664 7 F HA 0.535 5.043 4.527 -0.031 0.000 0.296 7 F C -0.090 175.702 175.800 -0.013 0.000 1.125 7 F CA -0.494 57.488 58.000 -0.031 0.000 1.444 7 F CB -0.199 38.803 39.000 0.003 0.000 1.114 7 F HN 0.348 nan 8.300 nan 0.000 0.576 8 L N 0.309 121.380 121.223 -0.255 0.000 2.612 8 L HA 0.679 5.130 4.340 0.185 0.000 0.256 8 L C -1.794 175.065 176.870 -0.019 0.000 0.949 8 L CA -0.847 53.957 54.840 -0.061 0.000 0.867 8 L CB 2.230 44.293 42.059 0.007 0.000 1.417 8 L HN -0.211 nan 8.230 nan 0.000 0.414 9 V N 2.943 122.899 119.914 0.071 0.000 2.531 9 V HA 0.500 4.731 4.120 0.185 0.000 0.301 9 V C -1.398 174.809 176.094 0.189 0.000 1.034 9 V CA -0.515 61.828 62.300 0.073 0.000 0.865 9 V CB 1.656 33.468 31.823 -0.019 0.000 0.995 9 V HN 0.843 nan 8.190 nan 0.000 0.424 10 H N 3.929 123.073 119.070 0.123 0.000 2.800 10 H HA 0.477 5.138 4.556 0.176 0.000 0.322 10 H C 0.187 175.542 175.328 0.044 0.000 0.979 10 H CA 0.070 56.190 56.048 0.119 0.000 1.277 10 H CB 0.761 30.666 29.762 0.238 0.000 1.484 10 H HN 0.844 nan 8.280 nan 0.000 0.512 11 D N 1.912 122.078 120.400 -0.389 0.000 3.771 11 D HA -0.330 4.422 4.640 0.185 0.000 0.145 11 D C 0.825 177.051 176.300 -0.124 0.000 0.892 11 D CA 1.814 55.655 54.000 -0.264 0.000 1.080 11 D CB -0.682 39.957 40.800 -0.269 0.000 0.498 11 D HN 0.793 nan 8.370 nan 0.000 0.499 12 N N 1.160 119.806 118.700 -0.091 0.000 2.268 12 N HA 0.117 4.968 4.740 0.185 0.000 0.204 12 N C -0.266 175.190 175.510 -0.090 0.000 1.124 12 N CA 0.148 53.156 53.050 -0.070 0.000 0.838 12 N CB 0.613 39.071 38.487 -0.050 0.000 0.994 12 N HN 0.192 nan 8.380 nan 0.000 0.489 13 V N 0.783 120.625 119.914 -0.120 0.000 2.448 13 V HA 0.719 4.950 4.120 0.185 0.000 0.295 13 V C -0.216 175.659 176.094 -0.364 0.000 1.025 13 V CA -1.120 61.025 62.300 -0.258 0.000 0.859 13 V CB 1.306 32.948 31.823 -0.303 0.000 0.988 13 V HN 0.354 nan 8.190 nan 0.000 0.431 14 A N 4.789 127.361 122.820 -0.413 0.000 2.331 14 A HA 0.906 5.337 4.320 0.185 0.000 0.320 14 A C -1.156 176.072 177.584 -0.594 0.000 1.138 14 A CA -0.364 51.436 52.037 -0.396 0.000 0.790 14 A CB 0.737 19.636 19.000 -0.169 0.000 1.206 14 A HN 0.630 nan 8.150 nan 0.000 0.470 15 F N 1.566 121.179 119.950 -0.561 0.000 2.436 15 F HA 0.620 5.229 4.527 0.138 0.000 0.340 15 F C -0.532 174.665 175.800 -1.005 0.000 1.113 15 F CA -0.059 57.525 58.000 -0.693 0.000 1.022 15 F CB 1.514 39.881 39.000 -1.056 0.000 1.128 15 F HN 0.521 nan 8.300 nan 0.000 0.466 16 Y N 0.838 121.123 120.300 -0.024 0.000 2.536 16 Y HA 0.457 5.182 4.550 0.293 0.000 0.347 16 Y C -0.428 175.776 175.900 0.506 0.000 1.000 16 Y CA -1.164 57.056 58.100 0.200 0.000 1.051 16 Y CB 1.838 40.385 38.460 0.144 0.000 1.259 16 Y HN 0.433 nan 8.280 nan 0.000 0.468 17 Q N 1.312 121.509 119.800 0.663 0.000 2.331 17 Q HA 0.718 5.169 4.340 0.185 0.000 0.267 17 Q C -0.788 175.416 176.000 0.340 0.000 1.006 17 Q CA -0.532 55.558 55.803 0.479 0.000 0.818 17 Q CB 1.713 30.624 28.738 0.289 0.000 1.276 17 Q HN 1.008 nan 8.270 nan 0.000 0.450 18 G N 2.500 111.503 108.800 0.339 0.000 2.356 18 G HA2 0.203 4.275 3.960 0.185 0.000 0.294 18 G HA3 0.203 4.275 3.960 0.185 0.000 0.294 18 G C -1.550 173.545 174.900 0.325 0.000 1.423 18 G CA -0.604 44.650 45.100 0.257 0.000 0.806 18 G HN 0.748 nan 8.290 nan 0.000 0.527 19 D N -0.707 119.857 120.400 0.272 0.000 2.393 19 D HA 0.285 5.036 4.640 0.185 0.000 0.246 19 D C 1.875 178.122 176.300 -0.088 0.000 1.275 19 D CA -0.027 54.038 54.000 0.108 0.000 0.979 19 D CB 0.259 41.127 40.800 0.112 0.000 1.101 19 D HN 0.290 nan 8.370 nan 0.000 0.505 20 V N 0.066 119.878 119.914 -0.171 0.000 2.250 20 V HA -0.300 3.931 4.120 0.185 0.000 0.250 20 V C 2.120 178.010 176.094 -0.340 0.000 1.060 20 V CA 2.534 64.653 62.300 -0.302 0.000 1.030 20 V CB -0.772 30.906 31.823 -0.242 0.000 0.643 20 V HN 0.752 nan 8.190 nan 0.000 0.445 21 D N -0.577 119.723 120.400 -0.166 0.000 2.117 21 D HA -0.167 4.584 4.640 0.185 0.000 0.197 21 D C 2.080 178.337 176.300 -0.072 0.000 0.987 21 D CA 1.954 55.912 54.000 -0.070 0.000 0.829 21 D CB 0.090 40.972 40.800 0.138 0.000 0.961 21 D HN 0.491 nan 8.370 nan 0.000 0.460 22 T N 0.816 115.342 114.554 -0.047 0.000 2.684 22 T HA -0.164 4.297 4.350 0.185 0.000 0.267 22 T C 2.113 176.761 174.700 -0.087 0.000 1.036 22 T CA 2.184 64.268 62.100 -0.026 0.000 1.148 22 T CB -0.414 68.471 68.868 0.030 0.000 0.863 22 T HN 0.250 nan 8.240 nan 0.000 0.436 23 V N -0.168 119.622 119.914 -0.207 0.000 2.488 23 V HA 0.001 4.232 4.120 0.185 0.000 0.246 23 V C 2.428 178.393 176.094 -0.214 0.000 1.046 23 V CA 0.853 62.972 62.300 -0.302 0.000 1.053 23 V CB -1.163 30.279 31.823 -0.636 0.000 0.679 23 V HN 0.303 nan 8.190 nan 0.000 0.458 24 V N 1.750 121.515 119.914 -0.248 0.000 2.343 24 V HA -0.184 4.047 4.120 0.185 0.000 0.247 24 V C 2.617 178.713 176.094 0.004 0.000 1.051 24 V CA 2.501 64.756 62.300 -0.076 0.000 1.036 24 V CB -1.038 30.522 31.823 -0.439 0.000 0.654 24 V HN 0.615 nan 8.190 nan 0.000 0.451 25 N N 0.302 118.978 118.700 -0.041 0.000 2.376 25 N HA -0.029 4.822 4.740 0.185 0.000 0.177 25 N C 1.732 177.229 175.510 -0.021 0.000 1.024 25 N CA 1.364 54.409 53.050 -0.007 0.000 0.893 25 N CB 0.159 38.662 38.487 0.026 0.000 0.980 25 N HN 0.538 nan 8.380 nan 0.000 0.439 26 G N -0.013 108.770 108.800 -0.028 0.000 3.020 26 G HA2 0.229 4.300 3.960 0.185 0.000 0.217 26 G HA3 0.229 4.300 3.960 0.185 0.000 0.217 26 G C 0.249 175.110 174.900 -0.063 0.000 1.144 26 G CA 0.052 45.138 45.100 -0.025 0.000 0.760 26 G HN -0.009 nan 8.290 nan 0.000 0.548 27 V N 1.364 121.227 119.914 -0.086 0.000 2.555 27 V HA 0.334 4.565 4.120 0.185 0.000 0.302 27 V C -1.231 174.819 176.094 -0.073 0.000 1.038 27 V CA -1.145 61.050 62.300 -0.175 0.000 0.887 27 V CB 2.108 33.689 31.823 -0.403 0.000 0.991 27 V HN 0.042 nan 8.190 nan 0.000 0.434 28 D N 5.186 125.514 120.400 -0.119 0.000 2.316 28 D HA 0.538 5.289 4.640 0.185 0.000 0.245 28 D C -0.532 175.710 176.300 -0.097 0.000 1.171 28 D CA 0.407 54.303 54.000 -0.174 0.000 0.856 28 D CB 0.879 41.614 40.800 -0.107 0.000 1.090 28 D HN 0.416 nan 8.370 nan 0.000 0.476 29 F N -0.970 118.883 119.950 -0.161 0.000 2.686 29 F HA 0.406 5.041 4.527 0.180 0.000 0.311 29 F C 0.217 175.938 175.800 -0.130 0.000 1.128 29 F CA -0.975 56.915 58.000 -0.183 0.000 0.946 29 F CB 1.122 39.971 39.000 -0.252 0.000 1.336 29 F HN -0.122 nan 8.300 nan 0.000 0.457 30 D N 0.604 121.040 120.400 0.060 0.000 2.262 30 D HA 0.124 4.876 4.640 0.185 0.000 0.212 30 D C -0.221 176.272 176.300 0.321 0.000 0.964 30 D CA 1.606 55.664 54.000 0.096 0.000 0.875 30 D CB 0.498 41.386 40.800 0.146 0.000 0.996 30 D HN 0.399 nan 8.370 nan 0.000 0.497 31 F N -0.638 119.514 119.950 0.336 0.000 2.631 31 F HA 0.518 5.161 4.527 0.193 0.000 0.308 31 F C -1.288 174.616 175.800 0.172 0.000 1.097 31 F CA -1.404 56.767 58.000 0.285 0.000 0.952 31 F CB 1.355 40.405 39.000 0.083 0.000 1.307 31 F HN -0.336 nan 8.300 nan 0.000 0.450 32 I N 3.343 123.999 120.570 0.144 0.000 2.392 32 I HA 0.575 4.857 4.170 0.185 0.000 0.295 32 I C -0.933 175.300 176.117 0.192 0.000 0.985 32 I CA -1.123 60.063 61.300 -0.190 0.000 1.221 32 I CB 1.679 39.407 38.000 -0.453 0.000 1.366 32 I HN 0.597 nan 8.210 nan 0.000 0.467 33 V N 7.407 127.425 119.914 0.174 0.000 2.546 33 V HA 0.188 4.419 4.120 0.185 0.000 0.284 33 V C 0.253 176.419 176.094 0.119 0.000 1.050 33 V CA -0.529 61.917 62.300 0.243 0.000 0.981 33 V CB 1.293 33.259 31.823 0.239 0.000 0.990 33 V HN 0.719 nan 8.190 nan 0.000 0.474 34 N N 2.907 121.642 118.700 0.058 0.000 2.419 34 N HA 0.462 5.313 4.740 0.185 0.000 0.277 34 N C -0.067 175.413 175.510 -0.049 0.000 1.006 34 N CA -0.630 52.413 53.050 -0.012 0.000 0.923 34 N CB 1.305 39.755 38.487 -0.062 0.000 1.140 34 N HN 0.831 nan 8.380 nan 0.000 0.488 35 A N 3.151 125.928 122.820 -0.073 0.000 2.797 35 A HA 0.442 4.873 4.320 0.185 0.000 0.296 35 A C 0.360 177.870 177.584 -0.124 0.000 1.580 35 A CA -0.378 51.591 52.037 -0.114 0.000 1.277 35 A CB -0.642 18.266 19.000 -0.154 0.000 1.101 35 A HN 0.712 nan 8.150 nan 0.000 0.562 36 A N 2.936 125.717 122.820 -0.064 0.000 2.252 36 A HA 0.661 5.092 4.320 0.185 0.000 0.305 36 A C 0.335 177.929 177.584 0.016 0.000 1.097 36 A CA -0.464 51.573 52.037 -0.001 0.000 0.849 36 A CB 0.339 19.369 19.000 0.050 0.000 1.142 36 A HN 0.940 nan 8.150 nan 0.000 0.499 37 N N -1.195 117.535 118.700 0.050 0.000 2.483 37 N HA 0.271 5.122 4.740 0.185 0.000 0.285 37 N C 0.465 176.024 175.510 0.082 0.000 1.210 37 N CA -0.131 53.014 53.050 0.159 0.000 0.931 37 N CB 0.508 39.115 38.487 0.200 0.000 1.220 37 N HN 0.714 nan 8.380 nan 0.000 0.542 38 E N -0.171 120.079 120.200 0.083 0.000 2.265 38 E HA -0.255 4.206 4.350 0.185 0.000 0.196 38 E C 0.086 176.698 176.600 0.021 0.000 0.996 38 E CA 1.318 57.741 56.400 0.038 0.000 0.832 38 E CB -0.695 29.020 29.700 0.026 0.000 0.756 38 E HN 0.697 nan 8.360 nan 0.000 0.491 39 N N 1.007 119.711 118.700 0.008 0.000 2.463 39 N HA 0.125 4.977 4.740 0.185 0.000 0.181 39 N C -0.052 175.416 175.510 -0.069 0.000 1.078 39 N CA 0.257 53.294 53.050 -0.021 0.000 0.902 39 N CB 0.005 38.477 38.487 -0.026 0.000 0.970 39 N HN 0.030 nan 8.380 nan 0.000 0.451 40 L N -0.260 120.905 121.223 -0.098 0.000 3.742 40 L HA -0.263 4.189 4.340 0.185 0.000 0.431 40 L C -0.498 176.011 176.870 -0.601 0.000 1.220 40 L CA -0.255 54.435 54.840 -0.250 0.000 0.863 40 L CB -1.914 40.092 42.059 -0.088 0.000 1.751 40 L HN 0.159 nan 8.230 nan 0.000 0.922 41 A N -0.059 122.512 122.820 -0.415 0.000 2.322 41 A HA 0.545 4.976 4.320 0.185 0.000 0.327 41 A C 0.404 177.832 177.584 -0.259 0.000 1.394 41 A CA -0.464 51.386 52.037 -0.312 0.000 0.921 41 A CB 0.011 18.936 19.000 -0.125 0.000 1.153 41 A HN 0.341 nan 8.150 nan 0.000 0.523 42 H N 2.884 121.949 119.070 -0.009 0.000 2.855 42 H HA 0.197 4.864 4.556 0.187 0.000 0.238 42 H C 1.400 176.715 175.328 -0.022 0.000 1.847 42 H CA 0.424 56.458 56.048 -0.022 0.000 1.368 42 H CB 0.088 29.841 29.762 -0.015 0.000 1.758 42 H HN 0.727 nan 8.280 nan 0.000 0.546 43 G N 0.738 109.565 108.800 0.046 0.000 2.603 43 G HA2 0.179 4.250 3.960 0.185 0.000 0.214 43 G HA3 0.179 4.250 3.960 0.185 0.000 0.214 43 G C 0.773 175.681 174.900 0.014 0.000 1.140 43 G CA 0.452 45.566 45.100 0.024 0.000 0.800 43 G HN 0.641 nan 8.290 nan 0.000 0.533 44 G N -2.577 106.223 108.800 -0.001 0.000 2.682 44 G HA2 0.593 4.664 3.960 0.185 0.000 0.290 44 G HA3 0.593 4.664 3.960 0.185 0.000 0.290 44 G C 0.514 175.385 174.900 -0.048 0.000 1.425 44 G CA 0.106 45.193 45.100 -0.023 0.000 0.807 44 G HN 1.109 nan 8.290 nan 0.000 0.482 45 G N -0.331 108.435 108.800 -0.056 0.000 2.627 45 G HA2 -0.149 3.922 3.960 0.185 0.000 0.312 45 G HA3 -0.149 3.922 3.960 0.185 0.000 0.312 45 G C 1.367 176.208 174.900 -0.099 0.000 1.299 45 G CA 1.387 46.438 45.100 -0.083 0.000 0.989 45 G HN 1.823 nan 8.290 nan 0.000 0.547 46 L N 0.903 122.063 121.223 -0.105 0.000 2.046 46 L HA 0.282 4.734 4.340 0.185 0.000 0.208 46 L C 3.241 180.067 176.870 -0.073 0.000 1.077 46 L CA 3.128 57.920 54.840 -0.080 0.000 0.747 46 L CB -1.152 40.881 42.059 -0.043 0.000 0.896 46 L HN 1.260 nan 8.230 nan 0.000 0.432 47 A N -0.097 122.678 122.820 -0.074 0.000 1.873 47 A HA -0.322 4.109 4.320 0.185 0.000 0.218 47 A C 2.482 180.032 177.584 -0.057 0.000 1.193 47 A CA 2.317 54.310 52.037 -0.073 0.000 0.629 47 A CB -0.824 18.210 19.000 0.057 0.000 0.826 47 A HN 0.557 nan 8.150 nan 0.000 0.447 48 K N -0.462 119.936 120.400 -0.003 0.000 2.020 48 K HA -0.171 4.260 4.320 0.185 0.000 0.212 48 K C 2.177 178.771 176.600 -0.010 0.000 1.050 48 K CA 1.549 57.843 56.287 0.013 0.000 0.929 48 K CB -0.389 32.115 32.500 0.007 0.000 0.714 48 K HN 0.381 nan 8.250 nan 0.000 0.443 49 A N 1.226 124.024 122.820 -0.037 0.000 1.902 49 A HA -0.122 4.309 4.320 0.185 0.000 0.217 49 A C 2.166 179.745 177.584 -0.008 0.000 1.181 49 A CA 1.322 53.339 52.037 -0.034 0.000 0.623 49 A CB -0.582 18.363 19.000 -0.092 0.000 0.818 49 A HN 0.349 nan 8.150 nan 0.000 0.443 50 L N -0.694 120.501 121.223 -0.047 0.000 2.046 50 L HA -0.206 4.245 4.340 0.185 0.000 0.208 50 L C 2.415 179.290 176.870 0.008 0.000 1.077 50 L CA 1.706 56.525 54.840 -0.035 0.000 0.747 50 L CB -0.504 41.493 42.059 -0.104 0.000 0.896 50 L HN 0.425 nan 8.230 nan 0.000 0.432 51 D N -0.267 120.107 120.400 -0.043 0.000 2.084 51 D HA -0.166 4.585 4.640 0.185 0.000 0.194 51 D C 2.160 178.483 176.300 0.038 0.000 0.990 51 D CA 1.283 55.281 54.000 -0.003 0.000 0.826 51 D CB 0.031 40.850 40.800 0.030 0.000 0.971 51 D HN 0.004 nan 8.370 nan 0.000 0.453 52 V N 0.151 120.090 119.914 0.041 0.000 2.278 52 V HA -0.309 3.922 4.120 0.185 0.000 0.251 52 V C 2.222 178.346 176.094 0.049 0.000 1.062 52 V CA 2.083 64.406 62.300 0.039 0.000 1.038 52 V CB -0.948 30.898 31.823 0.039 0.000 0.646 52 V HN 0.321 nan 8.190 nan 0.000 0.447 53 Y N 2.022 122.305 120.300 -0.028 0.000 2.151 53 Y HA -0.303 4.360 4.550 0.189 0.000 0.284 53 Y C 2.715 178.606 175.900 -0.014 0.000 1.166 53 Y CA 2.199 60.285 58.100 -0.024 0.000 1.163 53 Y CB -0.404 38.035 38.460 -0.034 0.000 0.974 53 Y HN 0.477 nan 8.280 nan 0.000 0.511 54 T N -3.153 111.432 114.554 0.052 0.000 3.129 54 T HA 0.098 4.559 4.350 0.185 0.000 0.251 54 T C 0.720 175.399 174.700 -0.035 0.000 1.117 54 T CA 0.437 62.539 62.100 0.003 0.000 1.034 54 T CB -0.291 68.617 68.868 0.067 0.000 0.968 54 T HN 0.357 nan 8.240 nan 0.000 0.526 55 K N 0.385 120.762 120.400 -0.039 0.000 3.192 55 K HA -0.163 4.268 4.320 0.185 0.000 0.278 55 K C 1.053 177.650 176.600 -0.005 0.000 1.164 55 K CA 0.272 56.538 56.287 -0.034 0.000 0.816 55 K CB -1.875 30.589 32.500 -0.060 0.000 1.256 55 K HN 0.824 nan 8.250 nan 0.000 0.497 56 G N 0.141 108.950 108.800 0.015 0.000 2.217 56 G HA2 -0.403 3.668 3.960 0.185 0.000 0.246 56 G HA3 -0.403 3.668 3.960 0.185 0.000 0.246 56 G C 0.709 175.634 174.900 0.041 0.000 0.990 56 G CA 0.893 46.013 45.100 0.032 0.000 0.627 56 G HN 0.383 nan 8.290 nan 0.000 0.522 57 K N 0.004 120.423 120.400 0.032 0.000 2.063 57 K HA 0.001 4.433 4.320 0.185 0.000 0.208 57 K C 2.489 179.123 176.600 0.056 0.000 1.048 57 K CA 1.905 58.215 56.287 0.037 0.000 0.928 57 K CB -0.203 32.314 32.500 0.029 0.000 0.713 57 K HN 0.482 nan 8.250 nan 0.000 0.442 58 L N 1.542 122.799 121.223 0.057 0.000 1.989 58 L HA -0.221 4.230 4.340 0.185 0.000 0.211 58 L C 2.411 179.374 176.870 0.155 0.000 1.071 58 L CA 1.963 56.842 54.840 0.065 0.000 0.749 58 L CB -0.882 41.160 42.059 -0.029 0.000 0.890 58 L HN 0.256 nan 8.230 nan 0.000 0.431 59 Q N -0.132 119.783 119.800 0.192 0.000 2.096 59 Q HA -0.248 4.203 4.340 0.185 0.000 0.204 59 Q C 2.487 178.551 176.000 0.108 0.000 0.982 59 Q CA 2.105 58.035 55.803 0.211 0.000 0.850 59 Q CB -0.381 28.454 28.738 0.162 0.000 0.901 59 Q HN 0.550 nan 8.270 nan 0.000 0.422 60 R N -0.519 120.030 120.500 0.082 0.000 2.070 60 R HA -0.113 4.338 4.340 0.185 0.000 0.233 60 R C 2.213 178.552 176.300 0.064 0.000 1.137 60 R CA 1.558 57.693 56.100 0.058 0.000 0.945 60 R CB -0.421 29.905 30.300 0.044 0.000 0.845 60 R HN 0.376 nan 8.270 nan 0.000 0.430 61 L N 0.480 121.748 121.223 0.075 0.000 2.079 61 L HA -0.159 4.293 4.340 0.185 0.000 0.210 61 L C 2.574 179.508 176.870 0.107 0.000 1.081 61 L CA 1.348 56.238 54.840 0.082 0.000 0.752 61 L CB -0.404 41.700 42.059 0.075 0.000 0.896 61 L HN 0.236 nan 8.230 nan 0.000 0.433 62 S N -0.322 115.451 115.700 0.121 0.000 2.383 62 S HA -0.192 4.389 4.470 0.185 0.000 0.229 62 S C 1.984 176.641 174.600 0.095 0.000 1.030 62 S CA 1.330 59.602 58.200 0.120 0.000 1.002 62 S CB -0.099 63.179 63.200 0.130 0.000 0.829 62 S HN 0.362 nan 8.310 nan 0.000 0.467 63 K N 0.838 121.275 120.400 0.062 0.000 2.062 63 K HA -0.030 4.401 4.320 0.185 0.000 0.205 63 K C 2.234 178.860 176.600 0.043 0.000 1.051 63 K CA 0.907 57.215 56.287 0.036 0.000 0.941 63 K CB -0.144 32.370 32.500 0.023 0.000 0.719 63 K HN 0.369 nan 8.250 nan 0.000 0.440 64 E N 0.064 120.298 120.200 0.057 0.000 2.049 64 E HA -0.260 4.201 4.350 0.185 0.000 0.198 64 E C 2.084 178.723 176.600 0.066 0.000 1.007 64 E CA 1.326 57.759 56.400 0.055 0.000 0.809 64 E CB -0.146 29.594 29.700 0.067 0.000 0.749 64 E HN 0.383 nan 8.360 nan 0.000 0.450 65 H N -0.123 118.955 119.070 0.014 0.000 2.423 65 H HA -0.079 4.589 4.556 0.186 0.000 0.297 65 H C 1.357 176.687 175.328 0.003 0.000 1.075 65 H CA 0.789 56.844 56.048 0.012 0.000 1.342 65 H CB 0.237 30.011 29.762 0.020 0.000 1.395 65 H HN 0.080 nan 8.280 nan 0.000 0.530 66 I N 1.137 121.735 120.570 0.047 0.000 3.826 66 I HA 0.159 4.440 4.170 0.185 0.000 0.319 66 I C 1.033 177.133 176.117 -0.028 0.000 1.394 66 I CA 0.720 62.034 61.300 0.024 0.000 1.197 66 I CB -0.200 37.839 38.000 0.065 0.000 1.096 66 I HN 0.519 nan 8.210 nan 0.000 0.409 67 G N -0.946 107.818 108.800 -0.059 0.000 2.451 67 G HA2 0.030 4.102 3.960 0.185 0.000 0.083 67 G HA3 0.030 4.102 3.960 0.185 0.000 0.083 67 G C -0.815 174.030 174.900 -0.091 0.000 1.107 67 G CA -0.884 44.176 45.100 -0.067 0.000 1.117 67 G HN -0.124 nan 8.290 nan 0.000 0.454 68 L N 2.046 123.197 121.223 -0.121 0.000 2.498 68 L HA 0.414 4.866 4.340 0.185 0.000 0.293 68 L C 2.027 178.797 176.870 -0.167 0.000 1.271 68 L CA 0.959 55.720 54.840 -0.132 0.000 0.831 68 L CB -0.498 41.468 42.059 -0.155 0.000 1.091 68 L HN 1.746 nan 8.230 nan 0.000 0.535 69 A N 1.972 124.721 122.820 -0.118 0.000 2.188 69 A HA 0.175 4.606 4.320 0.185 0.000 0.321 69 A C 1.142 178.600 177.584 -0.211 0.000 0.965 69 A CA 1.183 53.151 52.037 -0.115 0.000 1.361 69 A CB -1.239 17.715 19.000 -0.076 0.000 0.707 69 A HN 1.112 nan 8.150 nan 0.000 0.338 70 G N 0.471 109.147 108.800 -0.207 0.000 4.195 70 G HA2 0.389 4.460 3.960 0.185 0.000 0.150 70 G HA3 0.389 4.460 3.960 0.185 0.000 0.150 70 G C 0.012 174.870 174.900 -0.071 0.000 1.058 70 G CA 0.710 45.747 45.100 -0.106 0.000 0.859 70 G HN 1.349 nan 8.290 nan 0.000 0.547 71 K N -1.163 119.207 120.400 -0.049 0.000 8.956 71 K HA 0.096 4.527 4.320 0.185 0.000 1.037 71 K C -2.438 174.191 176.600 0.049 0.000 0.930 71 K CA -0.224 56.073 56.287 0.017 0.000 0.866 71 K CB -0.040 32.461 32.500 0.002 0.000 1.601 71 K HN 0.675 nan 8.250 nan 0.000 0.735 72 V N 2.634 122.578 119.914 0.051 0.000 2.525 72 V HA 0.456 4.687 4.120 0.185 0.000 0.299 72 V C -0.559 175.546 176.094 0.019 0.000 1.034 72 V CA -0.579 61.752 62.300 0.053 0.000 0.863 72 V CB 1.473 33.337 31.823 0.069 0.000 0.999 72 V HN 0.697 nan 8.190 nan 0.000 0.423 73 K N 4.977 125.384 120.400 0.011 0.000 2.326 73 K HA 0.431 4.862 4.320 0.185 0.000 0.275 73 K C -0.498 176.093 176.600 -0.015 0.000 1.018 73 K CA -0.468 55.817 56.287 -0.003 0.000 0.962 73 K CB 1.266 33.764 32.500 -0.003 0.000 0.953 73 K HN 0.600 nan 8.250 nan 0.000 0.475 74 V N 3.544 123.447 119.914 -0.018 0.000 2.540 74 V HA 0.115 4.346 4.120 0.185 0.000 0.297 74 V C 0.966 177.039 176.094 -0.034 0.000 1.024 74 V CA 0.250 62.534 62.300 -0.026 0.000 1.105 74 V CB 0.444 32.248 31.823 -0.031 0.000 0.938 74 V HN 0.906 nan 8.190 nan 0.000 0.482 75 G N 2.546 111.316 108.800 -0.050 0.000 2.471 75 G HA2 0.618 4.690 3.960 0.185 0.000 0.332 75 G HA3 0.618 4.690 3.960 0.185 0.000 0.332 75 G C -0.439 174.424 174.900 -0.061 0.000 1.176 75 G CA -0.447 44.611 45.100 -0.070 0.000 0.949 75 G HN 0.863 nan 8.290 nan 0.000 0.488 76 T N -1.308 113.209 114.554 -0.062 0.000 1.183 76 T HA 0.158 4.620 4.350 0.185 0.000 0.708 76 T C 0.146 174.724 174.700 -0.203 0.000 0.972 76 T CA 0.338 62.389 62.100 -0.081 0.000 3.745 76 T CB -1.304 67.540 68.868 -0.040 0.000 2.139 76 T HN 1.633 nan 8.240 nan 0.000 0.410 77 G N 1.012 109.632 108.800 -0.301 0.000 2.533 77 G HA2 0.753 4.825 3.960 0.185 0.000 0.304 77 G HA3 0.753 4.825 3.960 0.185 0.000 0.304 77 G C -1.027 173.643 174.900 -0.383 0.000 1.263 77 G CA -0.695 43.985 45.100 -0.700 0.000 0.964 77 G HN 0.830 nan 8.290 nan 0.000 0.479 78 V N 1.769 121.456 119.914 -0.379 0.000 2.447 78 V HA 0.365 4.597 4.120 0.185 0.000 0.292 78 V C -0.203 175.886 176.094 -0.009 0.000 1.021 78 V CA -0.625 61.563 62.300 -0.188 0.000 0.850 78 V CB 1.388 32.952 31.823 -0.431 0.000 1.005 78 V HN 0.818 nan 8.190 nan 0.000 0.426 79 M N 6.727 126.435 119.600 0.180 0.000 2.185 79 M HA 0.586 5.177 4.480 0.185 0.000 0.357 79 M C -0.501 175.832 176.300 0.055 0.000 1.260 79 M CA 0.103 55.508 55.300 0.174 0.000 1.124 79 M CB 1.156 33.793 32.600 0.061 0.000 1.600 79 M HN 0.649 nan 8.290 nan 0.000 0.467 80 V N 2.134 122.086 119.914 0.063 0.000 2.876 80 V HA 0.685 4.917 4.120 0.185 0.000 0.312 80 V C -1.040 175.092 176.094 0.063 0.000 1.085 80 V CA -0.787 61.542 62.300 0.049 0.000 0.945 80 V CB 1.988 33.836 31.823 0.043 0.000 1.017 80 V HN 0.891 nan 8.190 nan 0.000 0.428 81 E N 2.392 122.624 120.200 0.054 0.000 2.133 81 E HA 0.541 5.002 4.350 0.185 0.000 0.274 81 E C -1.416 175.219 176.600 0.058 0.000 0.930 81 E CA -0.603 55.833 56.400 0.059 0.000 0.770 81 E CB 1.398 31.125 29.700 0.045 0.000 1.104 81 E HN 0.955 nan 8.360 nan 0.000 0.403 82 C N 6.413 125.755 119.300 0.071 0.000 2.317 82 C HA 0.285 4.857 4.460 0.185 0.000 0.306 82 C C 0.106 175.136 174.990 0.067 0.000 1.087 82 C CA -0.800 58.257 59.018 0.066 0.000 1.529 82 C CB -1.404 26.382 27.740 0.077 0.000 1.880 82 C HN 0.955 nan 8.230 nan 0.000 0.417 83 D N 1.276 121.703 120.400 0.045 0.000 3.955 83 D HA -0.243 4.508 4.640 0.185 0.000 0.142 83 D C 1.565 177.889 176.300 0.041 0.000 0.877 83 D CA 1.584 55.605 54.000 0.035 0.000 1.100 83 D CB -1.169 39.646 40.800 0.025 0.000 0.533 83 D HN 0.460 nan 8.370 nan 0.000 0.546 84 S N -0.610 115.116 115.700 0.043 0.000 2.399 84 S HA -0.079 4.502 4.470 0.185 0.000 0.231 84 S C 0.814 175.446 174.600 0.055 0.000 1.022 84 S CA 0.521 58.740 58.200 0.033 0.000 0.983 84 S CB -0.169 63.045 63.200 0.022 0.000 0.803 84 S HN 0.282 nan 8.310 nan 0.000 0.480 85 L N 3.098 124.381 121.223 0.099 0.000 2.281 85 L HA 0.371 4.822 4.340 0.185 0.000 0.285 85 L C -0.245 176.713 176.870 0.147 0.000 1.074 85 L CA 0.075 55.002 54.840 0.146 0.000 0.817 85 L CB 0.642 42.817 42.059 0.194 0.000 1.168 85 L HN 0.055 nan 8.230 nan 0.000 0.434 86 R N 6.467 127.080 120.500 0.188 0.000 2.207 86 R HA 0.513 4.964 4.340 0.185 0.000 0.334 86 R C -0.905 175.548 176.300 0.254 0.000 1.013 86 R CA -0.331 55.884 56.100 0.192 0.000 0.858 86 R CB 0.806 31.218 30.300 0.188 0.000 1.094 86 R HN 0.591 nan 8.270 nan 0.000 0.457 87 I N 3.688 124.372 120.570 0.190 0.000 2.355 87 I HA 0.198 4.479 4.170 0.185 0.000 0.288 87 I C -0.634 175.623 176.117 0.233 0.000 0.999 87 I CA -0.711 60.701 61.300 0.188 0.000 1.163 87 I CB 1.018 39.069 38.000 0.086 0.000 1.316 87 I HN 0.434 nan 8.210 nan 0.000 0.454 88 F N 6.970 126.984 119.950 0.106 0.000 2.334 88 F HA 0.344 4.981 4.527 0.183 0.000 0.365 88 F C 0.387 176.204 175.800 0.028 0.000 1.124 88 F CA -1.020 56.992 58.000 0.021 0.000 1.166 88 F CB 0.133 39.134 39.000 0.003 0.000 1.355 88 F HN 0.394 nan 8.300 nan 0.000 0.532 89 N N 5.488 124.096 118.700 -0.154 0.000 2.399 89 N HA 0.148 4.999 4.740 0.185 0.000 0.259 89 N C -0.898 174.399 175.510 -0.355 0.000 1.160 89 N CA 0.097 53.042 53.050 -0.176 0.000 0.946 89 N CB 1.556 39.990 38.487 -0.088 0.000 1.156 89 N HN 0.203 nan 8.380 nan 0.000 0.489 90 V N 2.908 122.644 119.914 -0.297 0.000 2.448 90 V HA 0.206 4.438 4.120 0.185 0.000 0.295 90 V C 0.297 176.295 176.094 -0.160 0.000 1.025 90 V CA -0.869 61.234 62.300 -0.328 0.000 0.859 90 V CB 2.171 33.798 31.823 -0.326 0.000 0.988 90 V HN 0.252 nan 8.190 nan 0.000 0.431 91 V N 5.139 124.982 119.914 -0.118 0.000 2.338 91 V HA 0.394 4.625 4.120 0.185 0.000 0.255 91 V C 1.106 177.198 176.094 -0.004 0.000 1.082 91 V CA -0.051 62.238 62.300 -0.019 0.000 0.951 91 V CB 0.576 32.399 31.823 0.001 0.000 1.102 91 V HN 0.951 nan 8.190 nan 0.000 0.489 92 G N 6.814 115.646 108.800 0.053 0.000 2.539 92 G HA2 0.496 4.568 3.960 0.185 0.000 0.258 92 G HA3 0.496 4.568 3.960 0.185 0.000 0.258 92 G C -2.468 172.512 174.900 0.133 0.000 1.202 92 G CA -1.036 44.096 45.100 0.053 0.000 0.851 92 G HN 0.534 nan 8.290 nan 0.000 0.556 93 P HA 0.213 nan 4.420 nan 0.000 0.277 93 P C -0.198 176.923 177.300 -0.299 0.000 1.240 93 P CA -0.430 62.602 63.100 -0.113 0.000 0.798 93 P CB 1.224 32.883 31.700 -0.069 0.000 0.979 94 R N 1.260 121.374 120.500 -0.644 0.000 2.594 94 R HA 0.122 4.573 4.340 0.185 0.000 0.272 94 R C 0.915 177.059 176.300 -0.260 0.000 1.074 94 R CA -0.467 55.212 56.100 -0.701 0.000 1.105 94 R CB 0.307 30.192 30.300 -0.692 0.000 1.008 94 R HN 0.515 nan 8.270 nan 0.000 0.472 95 K N 0.822 121.133 120.400 -0.148 0.000 2.527 95 K HA 0.237 4.669 4.320 0.185 0.000 0.278 95 K C 0.091 176.636 176.600 -0.093 0.000 0.981 95 K CA 0.194 56.438 56.287 -0.073 0.000 1.009 95 K CB 0.534 33.017 32.500 -0.028 0.000 0.895 95 K HN 0.762 nan 8.250 nan 0.000 0.493 96 G N 1.448 110.203 108.800 -0.075 0.000 2.324 96 G HA2 -0.035 4.037 3.960 0.185 0.000 0.293 96 G HA3 -0.035 4.037 3.960 0.185 0.000 0.293 96 G C -0.235 174.600 174.900 -0.108 0.000 1.297 96 G CA -0.349 44.693 45.100 -0.097 0.000 0.853 96 G HN 0.683 nan 8.290 nan 0.000 0.535 97 K N -1.263 119.024 120.400 -0.190 0.000 2.147 97 K HA -0.051 4.380 4.320 0.185 0.000 0.205 97 K C 1.081 177.556 176.600 -0.208 0.000 1.049 97 K CA 1.883 58.023 56.287 -0.244 0.000 0.936 97 K CB -0.155 32.134 32.500 -0.352 0.000 0.722 97 K HN 0.421 nan 8.250 nan 0.000 0.446 98 H N 1.334 120.389 119.070 -0.026 0.000 2.524 98 H HA 0.048 4.715 4.556 0.185 0.000 0.280 98 H C 1.376 176.692 175.328 -0.021 0.000 1.018 98 H CA 0.801 56.837 56.048 -0.021 0.000 1.165 98 H CB 0.133 29.880 29.762 -0.025 0.000 1.411 98 H HN 0.642 nan 8.280 nan 0.000 0.569 99 E N 1.345 121.579 120.200 0.057 0.000 2.070 99 E HA -0.266 4.195 4.350 0.185 0.000 0.197 99 E C 2.117 178.746 176.600 0.047 0.000 1.004 99 E CA 1.049 57.467 56.400 0.029 0.000 0.805 99 E CB -0.106 29.595 29.700 0.002 0.000 0.744 99 E HN 0.256 nan 8.360 nan 0.000 0.451 100 R N 0.792 121.326 120.500 0.057 0.000 2.073 100 R HA -0.162 4.289 4.340 0.185 0.000 0.234 100 R C 1.881 178.221 176.300 0.068 0.000 1.134 100 R CA 2.078 58.217 56.100 0.065 0.000 0.952 100 R CB -0.111 30.225 30.300 0.060 0.000 0.850 100 R HN 0.212 nan 8.270 nan 0.000 0.433 101 D N 0.182 120.622 120.400 0.066 0.000 2.178 101 D HA -0.132 4.620 4.640 0.185 0.000 0.201 101 D C 1.857 178.175 176.300 0.030 0.000 0.980 101 D CA 1.056 55.081 54.000 0.043 0.000 0.842 101 D CB 0.010 40.821 40.800 0.018 0.000 0.948 101 D HN 0.283 nan 8.370 nan 0.000 0.472 102 L N -0.146 121.096 121.223 0.031 0.000 2.131 102 L HA -0.019 4.432 4.340 0.185 0.000 0.206 102 L C 2.447 179.313 176.870 -0.006 0.000 1.087 102 L CA 0.304 55.148 54.840 0.006 0.000 0.767 102 L CB -0.227 41.831 42.059 -0.002 0.000 0.917 102 L HN -0.002 nan 8.230 nan 0.000 0.441 103 L N -0.242 120.990 121.223 0.015 0.000 2.079 103 L HA -0.253 4.199 4.340 0.185 0.000 0.210 103 L C 2.490 179.421 176.870 0.102 0.000 1.081 103 L CA 1.398 56.246 54.840 0.013 0.000 0.752 103 L CB -0.391 41.739 42.059 0.117 0.000 0.896 103 L HN 0.223 nan 8.230 nan 0.000 0.433 104 I N -0.247 120.395 120.570 0.121 0.000 2.127 104 I HA -0.341 3.941 4.170 0.185 0.000 0.241 104 I C 2.561 178.743 176.117 0.108 0.000 1.075 104 I CA 1.532 62.915 61.300 0.140 0.000 1.334 104 I CB -0.219 37.836 38.000 0.092 0.000 1.040 104 I HN 0.199 nan 8.210 nan 0.000 0.405 105 K N 0.626 121.057 120.400 0.052 0.000 2.063 105 K HA -0.170 4.262 4.320 0.185 0.000 0.208 105 K C 2.217 178.831 176.600 0.022 0.000 1.048 105 K CA 1.598 57.905 56.287 0.032 0.000 0.928 105 K CB -0.284 32.219 32.500 0.006 0.000 0.713 105 K HN 0.335 nan 8.250 nan 0.000 0.442 106 A N 0.437 123.235 122.820 -0.037 0.000 1.873 106 A HA -0.160 4.272 4.320 0.185 0.000 0.215 106 A C 1.874 179.412 177.584 -0.076 0.000 1.186 106 A CA 1.295 53.262 52.037 -0.116 0.000 0.616 106 A CB -0.751 18.096 19.000 -0.256 0.000 0.823 106 A HN 0.262 nan 8.150 nan 0.000 0.442 107 Y N 0.297 120.634 120.300 0.062 0.000 2.352 107 Y HA -0.136 4.526 4.550 0.187 0.000 0.292 107 Y C 2.376 178.333 175.900 0.094 0.000 1.136 107 Y CA 0.977 59.124 58.100 0.078 0.000 1.227 107 Y CB -0.530 37.966 38.460 0.060 0.000 0.991 107 Y HN 0.476 nan 8.280 nan 0.000 0.545 108 N N -0.676 118.153 118.700 0.216 0.000 2.216 108 N HA -0.150 4.701 4.740 0.185 0.000 0.183 108 N C 1.453 177.060 175.510 0.161 0.000 1.017 108 N CA 1.584 54.731 53.050 0.161 0.000 0.861 108 N CB 0.085 38.639 38.487 0.113 0.000 0.986 108 N HN 0.258 nan 8.380 nan 0.000 0.428 109 T N 1.552 116.201 114.554 0.157 0.000 2.746 109 T HA -0.076 4.386 4.350 0.185 0.000 0.267 109 T C 1.990 176.901 174.700 0.351 0.000 1.039 109 T CA 0.892 63.115 62.100 0.206 0.000 1.142 109 T CB -0.101 68.851 68.868 0.140 0.000 0.866 109 T HN 0.224 nan 8.240 nan 0.000 0.444 110 I N 1.391 122.187 120.570 0.376 0.000 2.179 110 I HA -0.175 4.106 4.170 0.185 0.000 0.242 110 I C 2.552 178.887 176.117 0.364 0.000 1.088 110 I CA 1.199 62.795 61.300 0.493 0.000 1.357 110 I CB -0.348 37.919 38.000 0.445 0.000 1.051 110 I HN 0.188 nan 8.210 nan 0.000 0.409 111 N N 0.889 119.746 118.700 0.262 0.000 2.309 111 N HA -0.133 4.718 4.740 0.185 0.000 0.182 111 N C 1.376 176.971 175.510 0.142 0.000 1.018 111 N CA 1.071 54.232 53.050 0.184 0.000 0.876 111 N CB -0.048 38.524 38.487 0.141 0.000 0.972 111 N HN 0.217 nan 8.380 nan 0.000 0.434 112 N N 0.184 118.962 118.700 0.130 0.000 2.353 112 N HA -0.041 4.810 4.740 0.185 0.000 0.185 112 N C -0.306 175.216 175.510 0.020 0.000 1.098 112 N CA 0.154 53.249 53.050 0.075 0.000 0.872 112 N CB 0.084 38.612 38.487 0.068 0.000 0.970 112 N HN 0.322 nan 8.380 nan 0.000 0.467 113 E N 1.584 121.771 120.200 -0.022 0.000 2.344 113 E HA -0.009 4.452 4.350 0.185 0.000 0.270 113 E C -0.106 176.444 176.600 -0.084 0.000 1.021 113 E CA -0.119 56.117 56.400 -0.273 0.000 0.887 113 E CB 0.489 29.634 29.700 -0.925 0.000 0.997 113 E HN 0.083 nan 8.360 nan 0.000 0.429 114 Q N 2.782 122.514 119.800 -0.115 0.000 2.300 114 Q HA 0.368 4.819 4.340 0.185 0.000 0.280 114 Q C -0.067 176.017 176.000 0.140 0.000 1.033 114 Q CA 0.800 56.607 55.803 0.006 0.000 0.903 114 Q CB 0.162 28.883 28.738 -0.029 0.000 1.195 114 Q HN 0.792 nan 8.270 nan 0.000 0.386 115 G N 2.013 110.912 108.800 0.164 0.000 2.497 115 G HA2 -0.159 3.913 3.960 0.185 0.000 0.686 115 G HA3 -0.159 3.913 3.960 0.185 0.000 0.686 115 G C -0.911 174.066 174.900 0.128 0.000 1.288 115 G CA -0.607 44.603 45.100 0.184 0.000 0.899 115 G HN 0.544 nan 8.290 nan 0.000 0.608 116 T N 3.708 118.271 114.554 0.015 0.000 2.738 116 T HA 0.507 4.968 4.350 0.185 0.000 0.293 116 T C -2.074 172.438 174.700 -0.313 0.000 0.913 116 T CA -0.095 61.958 62.100 -0.078 0.000 1.103 116 T CB 1.052 69.897 68.868 -0.038 0.000 0.880 116 T HN 0.462 nan 8.240 nan 0.000 0.526 117 P HA 0.344 nan 4.420 nan 0.000 0.277 117 P C -0.857 176.186 177.300 -0.429 0.000 1.240 117 P CA -0.892 61.688 63.100 -0.867 0.000 0.798 117 P CB 0.599 31.998 31.700 -0.502 0.000 0.979 118 L N 2.255 123.178 121.223 -0.500 0.000 2.298 118 L HA 0.620 5.071 4.340 0.185 0.000 0.284 118 L C -0.466 176.325 176.870 -0.133 0.000 1.013 118 L CA 0.126 54.757 54.840 -0.349 0.000 0.824 118 L CB 0.956 42.538 42.059 -0.796 0.000 1.221 118 L HN 0.299 nan 8.230 nan 0.000 0.418 119 T N 6.449 121.021 114.554 0.030 0.000 2.893 119 T HA 0.717 5.178 4.350 0.185 0.000 0.291 119 T C -2.817 171.817 174.700 -0.111 0.000 1.028 119 T CA -1.849 60.288 62.100 0.062 0.000 0.995 119 T CB 1.715 70.649 68.868 0.110 0.000 1.051 119 T HN 0.512 nan 8.240 nan 0.000 0.470 120 P HA 0.342 nan 4.420 nan 0.000 0.274 120 P C -0.391 176.822 177.300 -0.144 0.000 1.256 120 P CA -0.465 62.279 63.100 -0.593 0.000 0.795 120 P CB 0.663 31.996 31.700 -0.611 0.000 1.038 121 I N 1.228 121.740 120.570 -0.097 0.000 2.329 121 I HA 0.075 4.357 4.170 0.185 0.000 0.295 121 I C 0.896 177.038 176.117 0.042 0.000 1.109 121 I CA -0.389 60.952 61.300 0.069 0.000 1.297 121 I CB -0.421 37.609 38.000 0.051 0.000 1.433 121 I HN 0.126 nan 8.210 nan 0.000 0.509 122 L N 6.360 127.634 121.223 0.086 0.000 2.543 122 L HA -0.074 4.377 4.340 0.185 0.000 0.285 122 L C 1.410 178.294 176.870 0.023 0.000 1.236 122 L CA 0.519 55.338 54.840 -0.035 0.000 0.871 122 L CB 0.186 42.108 42.059 -0.230 0.000 1.121 122 L HN 0.824 nan 8.230 nan 0.000 0.501 123 S N -0.698 115.024 115.700 0.036 0.000 2.929 123 S HA -0.222 4.359 4.470 0.185 0.000 0.271 123 S C 1.050 175.715 174.600 0.109 0.000 1.295 123 S CA 1.074 59.366 58.200 0.153 0.000 1.277 123 S CB -1.645 61.666 63.200 0.184 0.000 1.557 123 S HN 0.962 nan 8.310 nan 0.000 0.666 124 C N 0.503 119.828 119.300 0.041 0.000 2.626 124 C HA 0.614 5.185 4.460 0.185 0.000 0.266 124 C C 1.978 176.982 174.990 0.023 0.000 1.317 124 C CA 0.335 59.371 59.018 0.031 0.000 1.716 124 C CB -1.439 26.309 27.740 0.013 0.000 1.819 124 C HN 0.716 nan 8.230 nan 0.000 0.578 125 G N 1.546 110.349 108.800 0.005 0.000 2.992 125 G HA2 0.216 4.287 3.960 0.185 0.000 0.201 125 G HA3 0.216 4.287 3.960 0.185 0.000 0.201 125 G C 1.124 176.033 174.900 0.016 0.000 2.057 125 G CA 0.294 45.393 45.100 -0.001 0.000 0.800 125 G HN 0.598 nan 8.290 nan 0.000 0.700 126 I N -1.478 119.072 120.570 -0.034 0.000 2.614 126 I HA 0.076 4.357 4.170 0.185 0.000 0.258 126 I C 1.743 177.967 176.117 0.178 0.000 1.189 126 I CA 1.189 62.498 61.300 0.014 0.000 1.462 126 I CB -0.066 37.907 38.000 -0.046 0.000 1.092 126 I HN 0.058 nan 8.210 nan 0.000 0.442 127 F N 2.666 122.611 119.950 -0.009 0.000 2.748 127 F HA 0.267 4.905 4.527 0.186 0.000 0.299 127 F C 2.154 177.947 175.800 -0.012 0.000 1.154 127 F CA 0.366 58.358 58.000 -0.013 0.000 1.446 127 F CB -1.183 37.804 39.000 -0.021 0.000 1.112 127 F HN 0.373 nan 8.300 nan 0.000 0.584 128 G N 1.262 110.165 108.800 0.172 0.000 2.225 128 G HA2 -0.327 3.745 3.960 0.185 0.000 0.267 128 G HA3 -0.327 3.745 3.960 0.185 0.000 0.267 128 G C 0.421 175.357 174.900 0.059 0.000 1.024 128 G CA 0.104 45.257 45.100 0.088 0.000 0.784 128 G HN 0.330 nan 8.290 nan 0.000 0.507 129 I N 0.008 120.619 120.570 0.069 0.000 2.519 129 I HA 0.185 4.466 4.170 0.185 0.000 0.287 129 I C 1.129 177.260 176.117 0.023 0.000 1.047 129 I CA -0.563 60.761 61.300 0.040 0.000 1.381 129 I CB 1.081 39.111 38.000 0.050 0.000 1.417 129 I HN 0.085 nan 8.210 nan 0.000 0.540 130 K N 5.155 125.558 120.400 0.005 0.000 2.484 130 K HA -0.023 4.408 4.320 0.185 0.000 0.280 130 K C 1.061 177.641 176.600 -0.033 0.000 1.013 130 K CA -0.001 56.278 56.287 -0.012 0.000 1.029 130 K CB 0.608 33.096 32.500 -0.019 0.000 0.902 130 K HN 0.571 nan 8.250 nan 0.000 0.481 131 L N 4.025 125.224 121.223 -0.039 0.000 2.021 131 L HA -0.293 4.159 4.340 0.185 0.000 0.215 131 L C 1.473 178.249 176.870 -0.156 0.000 1.074 131 L CA 1.886 56.688 54.840 -0.063 0.000 0.760 131 L CB -0.094 41.936 42.059 -0.048 0.000 0.889 131 L HN 0.785 nan 8.230 nan 0.000 0.433 132 E N -0.553 119.519 120.200 -0.213 0.000 2.153 132 E HA -0.176 4.285 4.350 0.185 0.000 0.194 132 E C 1.980 178.284 176.600 -0.494 0.000 0.988 132 E CA 1.798 57.913 56.400 -0.475 0.000 0.811 132 E CB -0.316 29.217 29.700 -0.277 0.000 0.746 132 E HN 0.545 nan 8.360 nan 0.000 0.466 133 T N -0.254 114.174 114.554 -0.211 0.000 2.643 133 T HA -0.202 4.259 4.350 0.185 0.000 0.264 133 T C 2.023 176.674 174.700 -0.082 0.000 1.045 133 T CA 1.492 63.523 62.100 -0.114 0.000 1.155 133 T CB -0.540 68.307 68.868 -0.036 0.000 0.863 133 T HN 0.153 nan 8.240 nan 0.000 0.420 134 S N 0.901 116.582 115.700 -0.033 0.000 2.374 134 S HA -0.123 4.458 4.470 0.185 0.000 0.227 134 S C 2.034 176.640 174.600 0.011 0.000 1.037 134 S CA 1.103 59.351 58.200 0.081 0.000 1.024 134 S CB -0.558 62.714 63.200 0.121 0.000 0.861 134 S HN 0.291 nan 8.310 nan 0.000 0.456 135 L N 2.093 123.226 121.223 -0.150 0.000 2.079 135 L HA -0.015 4.437 4.340 0.185 0.000 0.210 135 L C 2.332 179.056 176.870 -0.245 0.000 1.081 135 L CA 2.353 57.056 54.840 -0.228 0.000 0.752 135 L CB -1.019 40.842 42.059 -0.330 0.000 0.896 135 L HN 0.461 nan 8.230 nan 0.000 0.433 136 E N -0.914 119.092 120.200 -0.322 0.000 2.051 136 E HA -0.190 4.271 4.350 0.185 0.000 0.192 136 E C 2.082 178.675 176.600 -0.011 0.000 0.991 136 E CA 1.807 58.169 56.400 -0.064 0.000 0.799 136 E CB -0.027 29.685 29.700 0.020 0.000 0.748 136 E HN 0.398 nan 8.360 nan 0.000 0.449 137 V N 1.937 121.833 119.914 -0.030 0.000 2.287 137 V HA -0.287 3.944 4.120 0.185 0.000 0.248 137 V C 2.575 178.550 176.094 -0.197 0.000 1.053 137 V CA 1.798 64.098 62.300 0.001 0.000 1.027 137 V CB -0.612 31.304 31.823 0.154 0.000 0.646 137 V HN 0.378 nan 8.190 nan 0.000 0.447 138 L N -0.515 120.365 121.223 -0.572 0.000 1.971 138 L HA -0.249 4.203 4.340 0.185 0.000 0.215 138 L C 2.386 179.049 176.870 -0.346 0.000 1.072 138 L CA 1.988 56.245 54.840 -0.972 0.000 0.758 138 L CB -0.250 41.245 42.059 -0.939 0.000 0.889 138 L HN 0.255 nan 8.230 nan 0.000 0.433 139 L N -0.459 120.683 121.223 -0.135 0.000 2.083 139 L HA -0.253 4.198 4.340 0.185 0.000 0.209 139 L C 2.270 179.154 176.870 0.023 0.000 1.083 139 L CA 1.490 56.337 54.840 0.011 0.000 0.752 139 L CB -0.754 41.398 42.059 0.156 0.000 0.899 139 L HN 0.409 nan 8.230 nan 0.000 0.433 140 D N -0.181 120.229 120.400 0.018 0.000 2.117 140 D HA -0.142 4.610 4.640 0.185 0.000 0.197 140 D C 2.105 178.421 176.300 0.026 0.000 0.987 140 D CA 1.108 55.130 54.000 0.036 0.000 0.829 140 D CB 0.182 41.010 40.800 0.046 0.000 0.961 140 D HN 0.021 nan 8.370 nan 0.000 0.460 141 V N -0.151 119.770 119.914 0.011 0.000 2.302 141 V HA -0.121 4.111 4.120 0.185 0.000 0.243 141 V C 1.430 177.543 176.094 0.032 0.000 1.036 141 V CA 0.991 63.316 62.300 0.040 0.000 1.020 141 V CB -0.195 31.682 31.823 0.090 0.000 0.657 141 V HN 0.309 nan 8.190 nan 0.000 0.453 142 C N 3.433 122.732 119.300 -0.002 0.000 2.615 142 C HA 0.209 4.780 4.460 0.185 0.000 0.503 142 C C 1.468 176.457 174.990 -0.000 0.000 1.039 142 C CA -0.398 58.622 59.018 0.002 0.000 1.226 142 C CB -2.180 25.545 27.740 -0.026 0.000 1.447 142 C HN 0.751 nan 8.230 nan 0.000 0.572 143 N N 0.083 118.791 118.700 0.013 0.000 2.214 143 N HA -0.020 4.832 4.740 0.185 0.000 0.214 143 N C 0.670 176.184 175.510 0.006 0.000 1.132 143 N CA 0.462 53.519 53.050 0.011 0.000 0.856 143 N CB -0.075 38.424 38.487 0.020 0.000 1.020 143 N HN 0.602 nan 8.380 nan 0.000 0.509 144 T N -2.159 112.399 114.554 0.006 0.000 3.216 144 T HA 0.181 4.642 4.350 0.185 0.000 0.167 144 T C 0.401 175.099 174.700 -0.002 0.000 0.905 144 T CA -0.182 61.920 62.100 0.004 0.000 1.042 144 T CB -0.048 68.826 68.868 0.011 0.000 1.787 144 T HN 0.202 nan 8.240 nan 0.000 0.355 145 K N 2.271 122.674 120.400 0.005 0.000 2.440 145 K HA 0.123 4.554 4.320 0.185 0.000 0.270 145 K C -0.379 176.214 176.600 -0.010 0.000 0.980 145 K CA -0.384 55.905 56.287 0.002 0.000 0.953 145 K CB 0.201 32.710 32.500 0.014 0.000 0.925 145 K HN 0.267 nan 8.250 nan 0.000 0.497 146 E N 1.308 121.498 120.200 -0.016 0.000 2.529 146 E HA 0.019 4.480 4.350 0.185 0.000 0.259 146 E C -0.427 176.151 176.600 -0.037 0.000 0.966 146 E CA 0.058 56.440 56.400 -0.029 0.000 0.937 146 E CB 0.786 30.473 29.700 -0.021 0.000 0.923 146 E HN 0.386 nan 8.360 nan 0.000 0.468 147 V N 3.613 123.490 119.914 -0.061 0.000 2.841 147 V HA 0.336 4.567 4.120 0.185 0.000 0.310 147 V C -0.104 175.925 176.094 -0.107 0.000 1.090 147 V CA -0.911 61.342 62.300 -0.079 0.000 0.930 147 V CB 2.302 34.083 31.823 -0.070 0.000 1.014 147 V HN 0.486 nan 8.190 nan 0.000 0.425 148 K N 2.387 122.738 120.400 -0.082 0.000 2.270 148 K HA 0.838 5.269 4.320 0.185 0.000 0.255 148 K C -1.533 175.052 176.600 -0.025 0.000 0.936 148 K CA -0.726 55.551 56.287 -0.016 0.000 0.809 148 K CB 2.563 35.092 32.500 0.049 0.000 1.131 148 K HN 0.400 nan 8.250 nan 0.000 0.427 149 V N 4.060 123.970 119.914 -0.008 0.000 2.588 149 V HA 0.470 4.701 4.120 0.185 0.000 0.304 149 V C -0.970 175.301 176.094 0.295 0.000 1.042 149 V CA -0.905 61.415 62.300 0.034 0.000 0.877 149 V CB 1.047 32.780 31.823 -0.150 0.000 0.996 149 V HN 0.677 nan 8.190 nan 0.000 0.425 150 F N 5.313 125.338 119.950 0.126 0.000 2.522 150 F HA 0.954 5.584 4.527 0.172 0.000 0.324 150 F C -0.335 175.608 175.800 0.238 0.000 1.077 150 F CA -1.130 56.995 58.000 0.209 0.000 0.944 150 F CB 1.516 40.582 39.000 0.110 0.000 1.175 150 F HN 0.399 nan 8.300 nan 0.000 0.468 151 V N 1.455 121.607 119.914 0.397 0.000 3.103 151 V HA 0.529 4.760 4.120 0.185 0.000 0.318 151 V C -0.812 175.528 176.094 0.410 0.000 1.114 151 V CA -0.382 62.083 62.300 0.276 0.000 1.020 151 V CB 1.645 33.609 31.823 0.236 0.000 1.085 151 V HN 1.041 nan 8.190 nan 0.000 0.446 152 Y N 1.357 121.746 120.300 0.147 0.000 2.472 152 Y HA 0.370 5.030 4.550 0.182 0.000 0.288 152 Y C 1.462 177.406 175.900 0.073 0.000 1.154 152 Y CA 1.056 59.239 58.100 0.139 0.000 1.238 152 Y CB -0.069 38.461 38.460 0.117 0.000 1.287 152 Y HN 0.962 nan 8.280 nan 0.000 0.524 153 T N -1.038 113.420 114.554 -0.160 0.000 2.934 153 T HA 0.200 4.661 4.350 0.185 0.000 0.283 153 T C 0.536 175.133 174.700 -0.171 0.000 1.005 153 T CA -0.242 61.686 62.100 -0.286 0.000 1.041 153 T CB 1.214 69.942 68.868 -0.232 0.000 1.042 153 T HN 0.163 nan 8.240 nan 0.000 0.505 154 D N 1.270 121.564 120.400 -0.177 0.000 2.178 154 D HA -0.060 4.691 4.640 0.185 0.000 0.201 154 D C 2.085 178.297 176.300 -0.146 0.000 0.980 154 D CA 1.308 55.209 54.000 -0.164 0.000 0.842 154 D CB -0.623 40.095 40.800 -0.136 0.000 0.948 154 D HN 0.696 nan 8.370 nan 0.000 0.472 155 T N 1.131 115.616 114.554 -0.115 0.000 2.652 155 T HA -0.154 4.307 4.350 0.185 0.000 0.267 155 T C 1.771 176.421 174.700 -0.083 0.000 1.039 155 T CA 1.232 63.280 62.100 -0.087 0.000 1.153 155 T CB -0.210 68.620 68.868 -0.063 0.000 0.863 155 T HN 0.322 nan 8.240 nan 0.000 0.428 156 E N 0.381 120.539 120.200 -0.070 0.000 2.153 156 E HA -0.088 4.373 4.350 0.185 0.000 0.194 156 E C 2.336 178.888 176.600 -0.080 0.000 0.988 156 E CA 0.780 57.155 56.400 -0.042 0.000 0.811 156 E CB -0.239 29.467 29.700 0.010 0.000 0.746 156 E HN 0.251 nan 8.360 nan 0.000 0.466 157 V N 0.974 120.777 119.914 -0.185 0.000 2.295 157 V HA -0.310 3.922 4.120 0.185 0.000 0.246 157 V C 2.500 178.408 176.094 -0.310 0.000 1.049 157 V CA 1.688 63.729 62.300 -0.431 0.000 1.024 157 V CB -0.393 31.030 31.823 -0.667 0.000 0.648 157 V HN 0.537 nan 8.190 nan 0.000 0.447 158 C N 0.126 119.303 119.300 -0.205 0.000 2.429 158 C HA -0.161 4.411 4.460 0.185 0.000 0.277 158 C C 2.823 177.764 174.990 -0.081 0.000 1.262 158 C CA 1.346 60.285 59.018 -0.132 0.000 1.733 158 C CB -1.033 26.647 27.740 -0.101 0.000 2.010 158 C HN 0.558 nan 8.230 nan 0.000 0.483 159 K N 0.099 120.460 120.400 -0.066 0.000 2.057 159 K HA -0.115 4.316 4.320 0.185 0.000 0.207 159 K C 1.888 178.481 176.600 -0.012 0.000 1.049 159 K CA 1.749 58.019 56.287 -0.028 0.000 0.931 159 K CB -0.274 32.210 32.500 -0.028 0.000 0.714 159 K HN 0.458 nan 8.250 nan 0.000 0.440 160 V N 1.861 121.749 119.914 -0.043 0.000 2.295 160 V HA -0.274 3.957 4.120 0.185 0.000 0.246 160 V C 2.090 178.132 176.094 -0.088 0.000 1.049 160 V CA 1.745 63.987 62.300 -0.098 0.000 1.024 160 V CB -0.430 31.288 31.823 -0.175 0.000 0.648 160 V HN 0.292 nan 8.190 nan 0.000 0.447 161 K N -0.125 120.250 120.400 -0.043 0.000 2.032 161 K HA -0.228 4.203 4.320 0.185 0.000 0.209 161 K C 1.963 178.537 176.600 -0.044 0.000 1.048 161 K CA 1.975 58.244 56.287 -0.031 0.000 0.927 161 K CB -0.383 32.104 32.500 -0.022 0.000 0.712 161 K HN 0.445 nan 8.250 nan 0.000 0.441 162 D N 0.244 120.629 120.400 -0.026 0.000 2.104 162 D HA -0.170 4.581 4.640 0.185 0.000 0.194 162 D C 1.646 177.937 176.300 -0.016 0.000 0.994 162 D CA 0.947 54.936 54.000 -0.019 0.000 0.830 162 D CB -0.307 40.492 40.800 -0.002 0.000 0.959 162 D HN 0.076 nan 8.370 nan 0.000 0.452 163 F N 1.287 121.174 119.950 -0.105 0.000 2.102 163 F HA -0.200 4.433 4.527 0.177 0.000 0.298 163 F C 2.173 177.885 175.800 -0.146 0.000 1.105 163 F CA 1.039 58.975 58.000 -0.107 0.000 1.239 163 F CB -0.347 38.591 39.000 -0.103 0.000 0.991 163 F HN -0.200 nan 8.300 nan 0.000 0.474 164 V N -0.579 119.211 119.914 -0.208 0.000 2.490 164 V HA -0.273 3.959 4.120 0.185 0.000 0.250 164 V C 2.517 178.418 176.094 -0.321 0.000 1.061 164 V CA 1.934 64.010 62.300 -0.374 0.000 1.064 164 V CB -0.966 30.693 31.823 -0.274 0.000 0.670 164 V HN 0.363 nan 8.190 nan 0.000 0.461 165 S N 0.706 116.289 115.700 -0.196 0.000 2.374 165 S HA -0.174 4.407 4.470 0.185 0.000 0.227 165 S C 2.012 176.509 174.600 -0.171 0.000 1.037 165 S CA 1.482 59.599 58.200 -0.138 0.000 1.024 165 S CB -0.641 62.507 63.200 -0.086 0.000 0.861 165 S HN 0.717 nan 8.310 nan 0.000 0.456 166 G N 0.664 109.316 108.800 -0.247 0.000 2.559 166 G HA2 0.093 4.165 3.960 0.185 0.000 0.216 166 G HA3 0.093 4.165 3.960 0.185 0.000 0.216 166 G C 0.483 175.213 174.900 -0.283 0.000 1.126 166 G CA 0.334 45.281 45.100 -0.254 0.000 0.778 166 G HN 0.344 nan 8.290 nan 0.000 0.543 167 L N 0.000 121.020 121.223 -0.338 0.000 2.949 167 L HA 0.000 4.451 4.340 0.185 0.000 0.249 167 L CA 0.000 54.690 54.840 -0.251 0.000 0.813 167 L CB 0.000 41.838 42.059 -0.368 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502