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 3ewq_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 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 2 E N 2.548 122.761 120.200 0.022 0.000 2.290 2 E HA 0.109 4.460 4.350 0.001 0.000 0.277 2 E C 0.501 177.129 176.600 0.048 0.000 1.035 2 E CA 0.075 56.494 56.400 0.031 0.000 0.873 2 E CB 0.770 30.507 29.700 0.063 0.000 1.029 2 E HN 0.006 nan 8.360 nan 0.000 0.419 3 K N 3.209 123.630 120.400 0.036 0.000 2.062 3 K HA -0.046 4.275 4.320 0.001 0.000 0.205 3 K C 0.573 177.217 176.600 0.073 0.000 1.051 3 K CA 0.459 56.772 56.287 0.043 0.000 0.941 3 K CB -0.019 32.497 32.500 0.026 0.000 0.719 3 K HN 0.356 nan 8.250 nan 0.000 0.440 4 L N 2.455 123.737 121.223 0.099 0.000 2.264 4 L HA 0.172 4.513 4.340 0.001 0.000 0.289 4 L C -1.090 175.938 176.870 0.262 0.000 1.044 4 L CA -0.221 54.718 54.840 0.165 0.000 0.807 4 L CB 0.828 42.988 42.059 0.168 0.000 1.192 4 L HN 0.056 nan 8.230 nan 0.000 0.425 5 N N 3.958 122.776 118.700 0.197 0.000 2.497 5 N HA 0.468 5.209 4.740 0.001 0.000 0.271 5 N C -0.219 175.336 175.510 0.073 0.000 1.142 5 N CA -0.233 52.905 53.050 0.146 0.000 0.965 5 N CB 0.856 39.395 38.487 0.087 0.000 1.077 5 N HN 0.841 nan 8.380 nan 0.000 0.462 6 A N 1.720 124.411 122.820 -0.215 0.000 2.511 6 A HA 0.053 4.374 4.320 0.001 0.000 0.242 6 A C 0.680 178.136 177.584 -0.213 0.000 1.069 6 A CA -0.219 51.416 52.037 -0.671 0.000 0.763 6 A CB -0.423 18.076 19.000 -0.835 0.000 1.001 6 A HN 0.870 nan 8.150 nan 0.000 0.498 7 F N 1.188 121.063 119.950 -0.126 0.000 2.661 7 F HA 0.495 5.023 4.527 0.001 0.000 0.298 7 F C -0.018 175.770 175.800 -0.020 0.000 1.137 7 F CA -0.325 57.654 58.000 -0.037 0.000 1.454 7 F CB -0.214 38.784 39.000 -0.004 0.000 1.103 7 F HN 0.358 nan 8.300 nan 0.000 0.577 8 L N 0.323 121.377 121.223 -0.282 0.000 2.643 8 L HA 0.671 5.012 4.340 0.001 0.000 0.256 8 L C -1.790 175.073 176.870 -0.011 0.000 0.931 8 L CA -0.831 53.958 54.840 -0.085 0.000 0.895 8 L CB 2.156 44.185 42.059 -0.051 0.000 1.430 8 L HN -0.210 nan 8.230 nan 0.000 0.419 9 V N 2.986 122.944 119.914 0.073 0.000 2.588 9 V HA 0.549 4.669 4.120 0.001 0.000 0.304 9 V C -1.438 174.778 176.094 0.204 0.000 1.042 9 V CA -0.529 61.825 62.300 0.090 0.000 0.877 9 V CB 1.779 33.600 31.823 -0.003 0.000 0.996 9 V HN 0.890 nan 8.190 nan 0.000 0.425 10 H N 3.655 122.812 119.070 0.145 0.000 2.906 10 H HA 0.476 5.033 4.556 0.001 0.000 0.324 10 H C 0.099 175.467 175.328 0.067 0.000 0.973 10 H CA 0.028 56.153 56.048 0.129 0.000 1.321 10 H CB 0.916 30.818 29.762 0.233 0.000 1.535 10 H HN 0.812 nan 8.280 nan 0.000 0.518 11 D N 2.182 122.385 120.400 -0.328 0.000 3.845 11 D HA -0.318 4.322 4.640 0.001 0.000 0.144 11 D C 0.752 176.989 176.300 -0.105 0.000 0.889 11 D CA 1.777 55.633 54.000 -0.239 0.000 1.096 11 D CB -0.679 39.956 40.800 -0.275 0.000 0.515 11 D HN 0.809 nan 8.370 nan 0.000 0.525 12 N N 1.103 119.758 118.700 -0.075 0.000 2.314 12 N HA 0.102 4.843 4.740 0.001 0.000 0.200 12 N C -0.177 175.289 175.510 -0.073 0.000 1.135 12 N CA 0.194 53.210 53.050 -0.056 0.000 0.835 12 N CB 0.583 39.045 38.487 -0.041 0.000 0.989 12 N HN 0.174 nan 8.380 nan 0.000 0.478 13 V N 0.863 120.724 119.914 -0.089 0.000 2.444 13 V HA 0.672 4.793 4.120 0.001 0.000 0.294 13 V C -0.194 175.712 176.094 -0.313 0.000 1.022 13 V CA -1.145 61.021 62.300 -0.223 0.000 0.850 13 V CB 1.210 32.882 31.823 -0.251 0.000 0.992 13 V HN 0.353 nan 8.190 nan 0.000 0.426 14 A N 5.126 127.730 122.820 -0.360 0.000 2.304 14 A HA 0.908 5.229 4.320 0.001 0.000 0.323 14 A C -1.085 176.157 177.584 -0.570 0.000 1.195 14 A CA -0.331 51.499 52.037 -0.346 0.000 0.826 14 A CB 0.609 19.518 19.000 -0.152 0.000 1.184 14 A HN 0.625 nan 8.150 nan 0.000 0.496 15 F N 1.341 120.948 119.950 -0.571 0.000 2.458 15 F HA 0.619 5.146 4.527 0.001 0.000 0.336 15 F C -0.512 174.666 175.800 -1.038 0.000 1.114 15 F CA -0.051 57.524 58.000 -0.708 0.000 0.987 15 F CB 1.577 39.960 39.000 -1.028 0.000 1.130 15 F HN 0.520 nan 8.300 nan 0.000 0.458 16 Y N 0.744 121.009 120.300 -0.058 0.000 2.536 16 Y HA 0.473 5.023 4.550 0.001 0.000 0.347 16 Y C -0.479 175.734 175.900 0.523 0.000 1.000 16 Y CA -1.131 57.090 58.100 0.202 0.000 1.051 16 Y CB 1.964 40.504 38.460 0.134 0.000 1.259 16 Y HN 0.444 nan 8.280 nan 0.000 0.468 17 Q N 1.336 121.531 119.800 0.658 0.000 2.331 17 Q HA 0.728 5.069 4.340 0.001 0.000 0.267 17 Q C -0.903 175.302 176.000 0.341 0.000 1.006 17 Q CA -0.579 55.502 55.803 0.464 0.000 0.818 17 Q CB 1.803 30.692 28.738 0.251 0.000 1.276 17 Q HN 0.991 nan 8.270 nan 0.000 0.450 18 G N 2.578 111.587 108.800 0.350 0.000 2.387 18 G HA2 0.232 4.192 3.960 0.001 0.000 0.294 18 G HA3 0.232 4.192 3.960 0.001 0.000 0.294 18 G C -1.563 173.538 174.900 0.335 0.000 1.509 18 G CA -0.605 44.662 45.100 0.278 0.000 0.806 18 G HN 0.761 nan 8.290 nan 0.000 0.546 19 D N -0.624 119.933 120.400 0.263 0.000 2.393 19 D HA 0.318 4.958 4.640 0.001 0.000 0.246 19 D C 1.742 178.025 176.300 -0.029 0.000 1.275 19 D CA -0.185 53.865 54.000 0.083 0.000 0.979 19 D CB 0.316 41.123 40.800 0.011 0.000 1.101 19 D HN 0.248 nan 8.370 nan 0.000 0.505 20 V N -0.132 119.721 119.914 -0.102 0.000 2.287 20 V HA -0.278 3.843 4.120 0.001 0.000 0.248 20 V C 2.018 177.932 176.094 -0.299 0.000 1.053 20 V CA 2.545 64.707 62.300 -0.229 0.000 1.027 20 V CB -0.894 30.822 31.823 -0.180 0.000 0.646 20 V HN 0.709 nan 8.190 nan 0.000 0.447 21 D N -0.763 119.553 120.400 -0.139 0.000 2.144 21 D HA -0.169 4.472 4.640 0.001 0.000 0.199 21 D C 2.146 178.406 176.300 -0.065 0.000 0.984 21 D CA 1.775 55.739 54.000 -0.060 0.000 0.834 21 D CB -0.018 40.858 40.800 0.126 0.000 0.955 21 D HN 0.412 nan 8.370 nan 0.000 0.465 22 T N -0.636 113.893 114.554 -0.041 0.000 2.777 22 T HA -0.140 4.211 4.350 0.001 0.000 0.266 22 T C 2.064 176.719 174.700 -0.076 0.000 1.040 22 T CA 1.682 63.775 62.100 -0.013 0.000 1.141 22 T CB -0.261 68.635 68.868 0.047 0.000 0.868 22 T HN 0.226 nan 8.240 nan 0.000 0.444 23 V N -0.359 119.439 119.914 -0.192 0.000 2.535 23 V HA 0.030 4.151 4.120 0.001 0.000 0.246 23 V C 2.411 178.357 176.094 -0.247 0.000 1.045 23 V CA 0.746 62.861 62.300 -0.308 0.000 1.058 23 V CB -1.138 30.309 31.823 -0.627 0.000 0.689 23 V HN 0.268 nan 8.190 nan 0.000 0.461 24 V N 1.919 121.666 119.914 -0.278 0.000 2.343 24 V HA -0.208 3.912 4.120 0.001 0.000 0.247 24 V C 2.647 178.753 176.094 0.019 0.000 1.051 24 V CA 2.613 64.860 62.300 -0.089 0.000 1.036 24 V CB -1.022 30.532 31.823 -0.448 0.000 0.654 24 V HN 0.623 nan 8.190 nan 0.000 0.451 25 N N 0.247 118.926 118.700 -0.034 0.000 2.354 25 N HA -0.048 4.693 4.740 0.001 0.000 0.179 25 N C 1.713 177.219 175.510 -0.007 0.000 1.021 25 N CA 1.403 54.456 53.050 0.005 0.000 0.887 25 N CB 0.083 38.591 38.487 0.034 0.000 0.974 25 N HN 0.549 nan 8.380 nan 0.000 0.437 26 G N 0.031 108.820 108.800 -0.018 0.000 2.921 26 G HA2 0.198 4.159 3.960 0.001 0.000 0.213 26 G HA3 0.198 4.159 3.960 0.001 0.000 0.213 26 G C 0.328 175.199 174.900 -0.048 0.000 1.143 26 G CA 0.033 45.124 45.100 -0.014 0.000 0.764 26 G HN 0.002 nan 8.290 nan 0.000 0.542 27 V N 1.504 121.376 119.914 -0.071 0.000 2.513 27 V HA 0.331 4.452 4.120 0.001 0.000 0.299 27 V C -1.140 174.950 176.094 -0.007 0.000 1.035 27 V CA -1.166 61.045 62.300 -0.147 0.000 0.889 27 V CB 2.002 33.576 31.823 -0.415 0.000 0.988 27 V HN 0.038 nan 8.190 nan 0.000 0.440 28 D N 5.221 125.578 120.400 -0.072 0.000 2.316 28 D HA 0.536 5.177 4.640 0.001 0.000 0.245 28 D C -0.565 175.701 176.300 -0.056 0.000 1.171 28 D CA 0.414 54.337 54.000 -0.128 0.000 0.856 28 D CB 0.923 41.668 40.800 -0.091 0.000 1.090 28 D HN 0.439 nan 8.370 nan 0.000 0.476 29 F N -0.852 119.000 119.950 -0.163 0.000 2.678 29 F HA 0.363 4.890 4.527 0.001 0.000 0.308 29 F C 0.242 175.960 175.800 -0.136 0.000 1.118 29 F CA -0.980 56.906 58.000 -0.189 0.000 0.959 29 F CB 1.069 39.911 39.000 -0.264 0.000 1.305 29 F HN -0.122 nan 8.300 nan 0.000 0.443 30 D N 1.193 121.601 120.400 0.012 0.000 2.183 30 D HA 0.085 4.726 4.640 0.001 0.000 0.205 30 D C -0.075 176.402 176.300 0.295 0.000 0.962 30 D CA 1.883 55.928 54.000 0.075 0.000 0.849 30 D CB 0.252 41.139 40.800 0.145 0.000 0.978 30 D HN 0.421 nan 8.370 nan 0.000 0.488 31 F N -0.928 119.214 119.950 0.320 0.000 2.654 31 F HA 0.514 5.042 4.527 0.001 0.000 0.308 31 F C -1.281 174.656 175.800 0.229 0.000 1.108 31 F CA -1.437 56.739 58.000 0.294 0.000 0.957 31 F CB 1.343 40.410 39.000 0.113 0.000 1.309 31 F HN -0.324 nan 8.300 nan 0.000 0.446 32 I N 3.149 123.837 120.570 0.196 0.000 2.392 32 I HA 0.594 4.765 4.170 0.001 0.000 0.295 32 I C -1.023 175.212 176.117 0.196 0.000 0.985 32 I CA -1.152 60.070 61.300 -0.130 0.000 1.221 32 I CB 1.679 39.444 38.000 -0.393 0.000 1.366 32 I HN 0.601 nan 8.210 nan 0.000 0.467 33 V N 7.571 127.593 119.914 0.180 0.000 2.461 33 V HA 0.168 4.288 4.120 0.001 0.000 0.275 33 V C 0.294 176.459 176.094 0.117 0.000 1.047 33 V CA -0.503 61.937 62.300 0.235 0.000 0.955 33 V CB 1.152 33.119 31.823 0.240 0.000 0.988 33 V HN 0.722 nan 8.190 nan 0.000 0.471 34 N N 3.594 122.328 118.700 0.056 0.000 2.426 34 N HA 0.430 5.170 4.740 0.001 0.000 0.257 34 N C -0.041 175.441 175.510 -0.047 0.000 1.002 34 N CA -0.620 52.420 53.050 -0.017 0.000 0.942 34 N CB 1.201 39.642 38.487 -0.077 0.000 1.112 34 N HN 0.817 nan 8.380 nan 0.000 0.499 35 A N 3.243 126.020 122.820 -0.071 0.000 2.545 35 A HA 0.478 4.799 4.320 0.001 0.000 0.297 35 A C 0.331 177.857 177.584 -0.098 0.000 1.340 35 A CA -0.217 51.758 52.037 -0.104 0.000 1.016 35 A CB -0.312 18.597 19.000 -0.152 0.000 1.122 35 A HN 0.788 nan 8.150 nan 0.000 0.537 36 A N 3.219 126.021 122.820 -0.031 0.000 3.521 36 A HA 0.881 5.202 4.320 0.001 0.000 0.181 36 A C 0.090 177.732 177.584 0.097 0.000 1.386 36 A CA -0.057 52.012 52.037 0.054 0.000 0.873 36 A CB 0.561 19.629 19.000 0.114 0.000 1.634 36 A HN 1.138 nan 8.150 nan 0.000 0.551 37 N N -2.415 116.345 118.700 0.100 0.000 2.853 37 N HA 0.210 4.950 4.740 0.001 0.000 0.258 37 N C 0.267 175.799 175.510 0.038 0.000 1.444 37 N CA 0.007 53.119 53.050 0.103 0.000 0.837 37 N CB 0.412 38.976 38.487 0.128 0.000 1.489 37 N HN 0.548 nan 8.380 nan 0.000 0.529 38 E N 0.718 120.933 120.200 0.025 0.000 2.070 38 E HA -0.300 4.051 4.350 0.001 0.000 0.197 38 E C 0.140 176.734 176.600 -0.010 0.000 1.004 38 E CA 2.179 58.579 56.400 0.001 0.000 0.805 38 E CB -0.798 28.898 29.700 -0.006 0.000 0.744 38 E HN 0.784 nan 8.360 nan 0.000 0.451 39 N N 1.308 119.996 118.700 -0.020 0.000 2.467 39 N HA 0.107 4.848 4.740 0.001 0.000 0.184 39 N C 0.210 175.677 175.510 -0.072 0.000 1.106 39 N CA 0.241 53.269 53.050 -0.037 0.000 0.892 39 N CB -0.209 38.255 38.487 -0.039 0.000 0.969 39 N HN 0.106 nan 8.380 nan 0.000 0.454 40 L N -0.992 120.179 121.223 -0.087 0.000 3.573 40 L HA -0.215 4.126 4.340 0.001 0.000 0.578 40 L C -0.716 175.825 176.870 -0.549 0.000 1.299 40 L CA 0.148 54.874 54.840 -0.190 0.000 0.914 40 L CB -2.066 39.962 42.059 -0.052 0.000 1.563 40 L HN 0.341 nan 8.230 nan 0.000 0.860 41 A N 0.515 123.066 122.820 -0.450 0.000 2.285 41 A HA 0.655 4.975 4.320 0.001 0.000 0.310 41 A C 0.131 177.533 177.584 -0.302 0.000 1.266 41 A CA -0.514 51.288 52.037 -0.392 0.000 0.832 41 A CB 0.262 19.169 19.000 -0.155 0.000 1.163 41 A HN 0.362 nan 8.150 nan 0.000 0.499 42 H N 3.236 122.307 119.070 0.003 0.000 2.820 42 H HA 0.236 4.793 4.556 0.001 0.000 0.248 42 H C 1.680 177.002 175.328 -0.010 0.000 1.714 42 H CA 0.322 56.367 56.048 -0.006 0.000 1.334 42 H CB -0.248 29.514 29.762 0.001 0.000 1.693 42 H HN 0.943 nan 8.280 nan 0.000 0.548 43 G N 2.408 111.251 108.800 0.071 0.000 3.858 43 G HA2 -0.178 3.782 3.960 0.001 0.000 0.401 43 G HA3 -0.178 3.782 3.960 0.001 0.000 0.401 43 G C 0.576 175.492 174.900 0.026 0.000 0.864 43 G CA 0.693 45.813 45.100 0.033 0.000 0.718 43 G HN 1.130 nan 8.290 nan 0.000 1.399 44 G N -2.522 106.283 108.800 0.010 0.000 3.224 44 G HA2 0.527 4.488 3.960 0.001 0.000 0.684 44 G HA3 0.527 4.488 3.960 0.001 0.000 0.684 44 G C 1.278 176.161 174.900 -0.029 0.000 1.180 44 G CA 0.378 45.473 45.100 -0.009 0.000 1.099 44 G HN 2.711 nan 8.290 nan 0.000 0.476 45 G N 0.980 109.752 108.800 -0.047 0.000 2.611 45 G HA2 -0.101 3.859 3.960 0.001 0.000 0.301 45 G HA3 -0.101 3.859 3.960 0.001 0.000 0.301 45 G C 1.389 176.239 174.900 -0.083 0.000 1.233 45 G CA 1.092 46.147 45.100 -0.075 0.000 0.993 45 G HN 2.100 nan 8.290 nan 0.000 0.553 46 L N 0.943 122.108 121.223 -0.096 0.000 2.109 46 L HA 0.407 4.748 4.340 0.001 0.000 0.207 46 L C 3.237 180.063 176.870 -0.073 0.000 1.086 46 L CA 2.915 57.708 54.840 -0.078 0.000 0.760 46 L CB -0.826 41.191 42.059 -0.070 0.000 0.910 46 L HN 1.195 nan 8.230 nan 0.000 0.437 47 A N -0.511 122.261 122.820 -0.081 0.000 1.933 47 A HA -0.256 4.065 4.320 0.001 0.000 0.218 47 A C 2.443 179.987 177.584 -0.067 0.000 1.175 47 A CA 2.005 53.974 52.037 -0.113 0.000 0.628 47 A CB -0.570 18.449 19.000 0.033 0.000 0.814 47 A HN 0.491 nan 8.150 nan 0.000 0.444 48 K N -0.483 119.913 120.400 -0.007 0.000 2.001 48 K HA -0.063 4.258 4.320 0.001 0.000 0.208 48 K C 2.265 178.865 176.600 -0.000 0.000 1.048 48 K CA 1.137 57.435 56.287 0.018 0.000 0.932 48 K CB -0.337 32.168 32.500 0.009 0.000 0.715 48 K HN 0.360 nan 8.250 nan 0.000 0.437 49 A N 1.309 124.114 122.820 -0.025 0.000 1.940 49 A HA -0.160 4.160 4.320 0.001 0.000 0.219 49 A C 2.133 179.729 177.584 0.020 0.000 1.176 49 A CA 1.343 53.370 52.037 -0.017 0.000 0.631 49 A CB -0.625 18.335 19.000 -0.067 0.000 0.814 49 A HN 0.330 nan 8.150 nan 0.000 0.446 50 L N -0.848 120.367 121.223 -0.014 0.000 2.083 50 L HA -0.190 4.151 4.340 0.001 0.000 0.209 50 L C 2.373 179.274 176.870 0.051 0.000 1.083 50 L CA 1.777 56.618 54.840 0.002 0.000 0.752 50 L CB -0.355 41.658 42.059 -0.077 0.000 0.899 50 L HN 0.455 nan 8.230 nan 0.000 0.433 51 D N -0.772 119.630 120.400 0.003 0.000 2.123 51 D HA -0.140 4.501 4.640 0.001 0.000 0.200 51 D C 2.152 178.487 176.300 0.058 0.000 0.976 51 D CA 0.848 54.870 54.000 0.036 0.000 0.831 51 D CB 0.189 41.027 40.800 0.063 0.000 0.974 51 D HN 0.003 nan 8.370 nan 0.000 0.469 52 V N 0.264 120.211 119.914 0.055 0.000 2.282 52 V HA -0.283 3.837 4.120 0.001 0.000 0.249 52 V C 2.148 178.271 176.094 0.048 0.000 1.057 52 V CA 1.897 64.223 62.300 0.044 0.000 1.032 52 V CB -0.901 30.947 31.823 0.042 0.000 0.645 52 V HN 0.326 nan 8.190 nan 0.000 0.447 53 Y N 1.903 122.195 120.300 -0.015 0.000 2.256 53 Y HA -0.310 4.241 4.550 0.001 0.000 0.288 53 Y C 2.765 178.665 175.900 -0.002 0.000 1.155 53 Y CA 2.223 60.317 58.100 -0.011 0.000 1.203 53 Y CB -0.394 38.054 38.460 -0.019 0.000 0.980 53 Y HN 0.511 nan 8.280 nan 0.000 0.530 54 T N -1.621 112.958 114.554 0.042 0.000 2.809 54 T HA -0.020 4.331 4.350 0.001 0.000 0.260 54 T C 0.388 175.063 174.700 -0.042 0.000 1.039 54 T CA 0.869 62.982 62.100 0.022 0.000 1.141 54 T CB -0.113 68.807 68.868 0.087 0.000 0.869 54 T HN 0.159 nan 8.240 nan 0.000 0.437 55 K N 0.858 121.237 120.400 -0.035 0.000 2.525 55 K HA 0.472 4.792 4.320 0.001 0.000 0.254 55 K C -0.529 176.072 176.600 0.002 0.000 0.934 55 K CA -0.698 55.583 56.287 -0.010 0.000 0.802 55 K CB 1.422 33.903 32.500 -0.032 0.000 1.295 55 K HN 0.147 nan 8.250 nan 0.000 0.433 56 G N 2.914 111.727 108.800 0.020 0.000 3.506 56 G HA2 0.062 4.022 3.960 0.001 0.000 0.268 56 G HA3 0.062 4.022 3.960 0.001 0.000 0.268 56 G C 0.594 175.525 174.900 0.050 0.000 0.959 56 G CA -0.502 44.623 45.100 0.043 0.000 1.823 56 G HN 0.807 nan 8.290 nan 0.000 0.615 57 K N 0.997 121.423 120.400 0.043 0.000 2.211 57 K HA -0.123 4.198 4.320 0.001 0.000 0.204 57 K C 2.117 178.762 176.600 0.075 0.000 1.047 57 K CA 0.723 57.040 56.287 0.051 0.000 0.935 57 K CB 0.039 32.565 32.500 0.042 0.000 0.728 57 K HN 0.436 nan 8.250 nan 0.000 0.452 58 L N 1.355 122.630 121.223 0.087 0.000 1.973 58 L HA -0.189 4.151 4.340 0.001 0.000 0.208 58 L C 2.190 179.161 176.870 0.168 0.000 1.073 58 L CA 1.753 56.660 54.840 0.111 0.000 0.746 58 L CB -0.737 41.357 42.059 0.058 0.000 0.891 58 L HN 0.196 nan 8.230 nan 0.000 0.433 59 Q N 0.096 120.014 119.800 0.197 0.000 2.173 59 Q HA -0.280 4.061 4.340 0.001 0.000 0.208 59 Q C 2.284 178.335 176.000 0.085 0.000 0.989 59 Q CA 2.373 58.267 55.803 0.152 0.000 0.872 59 Q CB -0.370 28.436 28.738 0.115 0.000 0.909 59 Q HN 0.727 nan 8.270 nan 0.000 0.420 60 R N -0.118 120.427 120.500 0.075 0.000 2.062 60 R HA 0.003 4.343 4.340 0.001 0.000 0.226 60 R C 2.229 178.568 176.300 0.065 0.000 1.125 60 R CA 0.861 56.993 56.100 0.053 0.000 0.966 60 R CB -0.701 29.623 30.300 0.040 0.000 0.861 60 R HN 0.119 nan 8.270 nan 0.000 0.433 61 L N 1.438 122.715 121.223 0.089 0.000 2.456 61 L HA -0.071 4.269 4.340 0.001 0.000 0.224 61 L C 2.474 179.444 176.870 0.166 0.000 1.148 61 L CA 0.927 55.843 54.840 0.126 0.000 0.825 61 L CB -0.375 41.756 42.059 0.120 0.000 0.937 61 L HN 0.438 nan 8.230 nan 0.000 0.450 62 S N 1.376 117.155 115.700 0.133 0.000 2.351 62 S HA -0.207 4.264 4.470 0.001 0.000 0.220 62 S C 1.381 176.040 174.600 0.098 0.000 1.035 62 S CA 2.041 60.316 58.200 0.124 0.000 1.031 62 S CB 0.070 63.328 63.200 0.096 0.000 0.928 62 S HN 0.621 nan 8.310 nan 0.000 0.433 63 K N -0.308 120.120 120.400 0.047 0.000 3.012 63 K HA 0.494 4.815 4.320 0.001 0.000 0.207 63 K C 0.164 176.746 176.600 -0.029 0.000 1.130 63 K CA -0.085 56.206 56.287 0.006 0.000 1.021 63 K CB 0.588 33.084 32.500 -0.006 0.000 0.736 63 K HN 0.139 nan 8.250 nan 0.000 0.448 64 E N 1.159 121.321 120.200 -0.064 0.000 3.422 64 E HA -0.317 4.034 4.350 0.001 0.000 0.426 64 E C -0.614 175.844 176.600 -0.236 0.000 1.588 64 E CA 2.459 58.769 56.400 -0.151 0.000 1.437 64 E CB -0.862 28.824 29.700 -0.023 0.000 1.496 64 E HN 0.709 nan 8.360 nan 0.000 0.445 65 H N -0.585 118.495 119.070 0.015 0.000 2.557 65 H HA 0.503 5.059 4.556 0.001 0.000 0.236 65 H C 0.006 175.338 175.328 0.008 0.000 1.676 65 H CA 0.570 56.626 56.048 0.014 0.000 1.197 65 H CB 0.241 30.015 29.762 0.021 0.000 1.604 65 H HN 0.252 nan 8.280 nan 0.000 0.509 66 I N -0.840 119.759 120.570 0.048 0.000 3.911 66 I HA 0.183 4.354 4.170 0.001 0.000 0.388 66 I C 0.907 177.024 176.117 0.000 0.000 1.051 66 I CA 0.964 62.281 61.300 0.028 0.000 1.133 66 I CB 0.077 38.093 38.000 0.026 0.000 2.780 66 I HN 0.621 nan 8.210 nan 0.000 0.838 67 G N 0.856 109.648 108.800 -0.014 0.000 2.545 67 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 67 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 67 G C -0.336 174.543 174.900 -0.034 0.000 1.314 67 G CA -0.399 44.680 45.100 -0.034 0.000 0.906 67 G HN 0.317 nan 8.290 nan 0.000 0.563 68 L N 0.908 122.087 121.223 -0.074 0.000 2.613 68 L HA 0.357 4.698 4.340 0.001 0.000 0.304 68 L C 1.762 178.649 176.870 0.028 0.000 1.266 68 L CA 1.101 55.919 54.840 -0.036 0.000 0.868 68 L CB 0.127 42.141 42.059 -0.075 0.000 1.111 68 L HN 2.012 nan 8.230 nan 0.000 0.515 69 A N 3.791 126.631 122.820 0.033 0.000 2.512 69 A HA 0.423 4.743 4.320 0.001 0.000 0.278 69 A C 0.904 178.512 177.584 0.040 0.000 1.128 69 A CA 0.719 52.774 52.037 0.029 0.000 0.818 69 A CB -1.080 17.933 19.000 0.022 0.000 1.044 69 A HN 1.167 nan 8.150 nan 0.000 0.526 70 G N 1.228 110.047 108.800 0.032 0.000 4.657 70 G HA2 0.411 4.371 3.960 0.001 0.000 0.224 70 G HA3 0.411 4.371 3.960 0.001 0.000 0.224 70 G C -0.373 174.533 174.900 0.011 0.000 1.018 70 G CA 0.171 45.281 45.100 0.018 0.000 1.236 70 G HN 1.364 nan 8.290 nan 0.000 0.677 71 K N -1.153 119.256 120.400 0.014 0.000 10.198 71 K HA 0.119 4.440 4.320 0.001 0.000 1.144 71 K C -2.229 174.372 176.600 0.001 0.000 1.096 71 K CA -0.331 55.958 56.287 0.004 0.000 0.730 71 K CB -0.039 32.459 32.500 -0.003 0.000 1.284 71 K HN 0.840 nan 8.250 nan 0.000 0.479 72 V N 4.038 123.949 119.914 -0.005 0.000 2.540 72 V HA 0.648 4.769 4.120 0.001 0.000 0.302 72 V C -0.793 175.289 176.094 -0.020 0.000 1.035 72 V CA -0.156 62.136 62.300 -0.013 0.000 0.873 72 V CB 1.460 33.272 31.823 -0.018 0.000 0.992 72 V HN 0.758 nan 8.190 nan 0.000 0.428 73 K N 5.340 125.726 120.400 -0.025 0.000 2.118 73 K HA 0.631 4.952 4.320 0.001 0.000 0.264 73 K C -0.761 175.816 176.600 -0.038 0.000 1.000 73 K CA -0.654 55.615 56.287 -0.030 0.000 0.929 73 K CB 1.518 34.001 32.500 -0.028 0.000 1.021 73 K HN 0.413 nan 8.250 nan 0.000 0.463 74 V N 1.803 121.693 119.914 -0.041 0.000 2.458 74 V HA 0.271 4.392 4.120 0.001 0.000 0.287 74 V C 0.681 176.747 176.094 -0.046 0.000 1.009 74 V CA 0.479 62.752 62.300 -0.046 0.000 1.091 74 V CB -0.293 31.497 31.823 -0.056 0.000 0.960 74 V HN 0.887 nan 8.190 nan 0.000 0.476 75 G N 2.255 111.025 108.800 -0.051 0.000 2.706 75 G HA2 0.599 4.560 3.960 0.001 0.000 0.297 75 G HA3 0.599 4.560 3.960 0.001 0.000 0.297 75 G C -0.643 174.220 174.900 -0.061 0.000 1.403 75 G CA -0.438 44.619 45.100 -0.071 0.000 0.954 75 G HN 0.744 nan 8.290 nan 0.000 0.500 76 T N -0.977 113.543 114.554 -0.057 0.000 0.630 76 T HA 0.265 4.615 4.350 0.001 0.000 0.765 76 T C 0.293 174.880 174.700 -0.190 0.000 0.991 76 T CA 0.676 62.732 62.100 -0.074 0.000 4.032 76 T CB -1.046 67.797 68.868 -0.042 0.000 2.278 76 T HN 1.927 nan 8.240 nan 0.000 0.395 77 G N 1.239 109.873 108.800 -0.277 0.000 2.642 77 G HA2 0.742 4.703 3.960 0.001 0.000 0.293 77 G HA3 0.742 4.703 3.960 0.001 0.000 0.293 77 G C -1.070 173.671 174.900 -0.265 0.000 1.341 77 G CA -0.618 44.113 45.100 -0.616 0.000 0.916 77 G HN 0.902 nan 8.290 nan 0.000 0.474 78 V N 1.403 121.186 119.914 -0.218 0.000 2.380 78 V HA 0.342 4.462 4.120 0.001 0.000 0.286 78 V C -0.030 176.154 176.094 0.151 0.000 1.015 78 V CA -0.619 61.697 62.300 0.027 0.000 0.834 78 V CB 1.186 33.011 31.823 0.004 0.000 1.009 78 V HN 0.796 nan 8.190 nan 0.000 0.428 79 M N 6.608 126.390 119.600 0.303 0.000 2.246 79 M HA 0.433 4.914 4.480 0.001 0.000 0.350 79 M C -0.366 175.977 176.300 0.072 0.000 1.406 79 M CA 0.314 55.743 55.300 0.216 0.000 1.089 79 M CB 0.941 33.553 32.600 0.019 0.000 1.782 79 M HN 0.658 nan 8.290 nan 0.000 0.457 80 V N 2.448 122.413 119.914 0.085 0.000 2.864 80 V HA 0.682 4.802 4.120 0.001 0.000 0.314 80 V C -0.886 175.247 176.094 0.066 0.000 1.073 80 V CA -0.814 61.521 62.300 0.058 0.000 0.956 80 V CB 1.951 33.821 31.823 0.079 0.000 1.023 80 V HN 0.885 nan 8.190 nan 0.000 0.435 81 E N 2.522 122.752 120.200 0.052 0.000 2.113 81 E HA 0.498 4.848 4.350 0.001 0.000 0.273 81 E C -1.466 175.173 176.600 0.065 0.000 0.924 81 E CA -0.549 55.885 56.400 0.057 0.000 0.764 81 E CB 1.259 30.980 29.700 0.035 0.000 1.104 81 E HN 0.940 nan 8.360 nan 0.000 0.406 82 C N 6.222 125.571 119.300 0.080 0.000 2.250 82 C HA 0.265 4.725 4.460 0.001 0.000 0.319 82 C C 0.003 175.038 174.990 0.075 0.000 1.124 82 C CA -0.650 58.416 59.018 0.079 0.000 1.527 82 C CB -1.351 26.449 27.740 0.100 0.000 2.001 82 C HN 0.990 nan 8.230 nan 0.000 0.435 83 D N 1.400 121.830 120.400 0.051 0.000 3.685 83 D HA -0.241 4.399 4.640 0.001 0.000 0.152 83 D C 1.226 177.550 176.300 0.040 0.000 0.966 83 D CA 1.676 55.699 54.000 0.038 0.000 1.085 83 D CB -1.051 39.769 40.800 0.032 0.000 0.521 83 D HN 0.532 nan 8.370 nan 0.000 0.543 84 S N -0.423 115.301 115.700 0.039 0.000 2.671 84 S HA 0.221 4.692 4.470 0.001 0.000 0.220 84 S C 0.028 174.655 174.600 0.045 0.000 0.951 84 S CA -0.341 57.874 58.200 0.026 0.000 0.932 84 S CB -0.302 62.901 63.200 0.004 0.000 0.777 84 S HN 0.292 nan 8.310 nan 0.000 0.508 85 L N 2.987 124.265 121.223 0.091 0.000 2.295 85 L HA 0.535 4.875 4.340 0.001 0.000 0.281 85 L C -0.529 176.430 176.870 0.148 0.000 1.018 85 L CA -0.402 54.522 54.840 0.141 0.000 0.841 85 L CB 1.021 43.200 42.059 0.201 0.000 1.218 85 L HN 0.048 nan 8.230 nan 0.000 0.424 86 R N 6.173 126.778 120.500 0.175 0.000 2.234 86 R HA 0.521 4.862 4.340 0.001 0.000 0.324 86 R C -0.854 175.602 176.300 0.261 0.000 1.054 86 R CA -0.166 56.047 56.100 0.187 0.000 0.912 86 R CB 0.697 31.102 30.300 0.176 0.000 1.030 86 R HN 0.583 nan 8.270 nan 0.000 0.455 87 I N 3.801 124.494 120.570 0.205 0.000 2.354 87 I HA 0.188 4.359 4.170 0.001 0.000 0.286 87 I C -0.657 175.612 176.117 0.254 0.000 1.007 87 I CA -0.700 60.725 61.300 0.209 0.000 1.167 87 I CB 0.954 39.025 38.000 0.118 0.000 1.320 87 I HN 0.430 nan 8.210 nan 0.000 0.458 88 F N 6.874 126.897 119.950 0.123 0.000 2.335 88 F HA 0.343 4.870 4.527 0.001 0.000 0.365 88 F C 0.451 176.285 175.800 0.057 0.000 1.122 88 F CA -0.946 57.078 58.000 0.040 0.000 1.151 88 F CB 0.219 39.210 39.000 -0.015 0.000 1.282 88 F HN 0.399 nan 8.300 nan 0.000 0.513 89 N N 5.774 124.404 118.700 -0.117 0.000 2.402 89 N HA 0.140 4.880 4.740 0.001 0.000 0.259 89 N C -0.898 174.434 175.510 -0.297 0.000 1.167 89 N CA 0.077 53.049 53.050 -0.130 0.000 0.949 89 N CB 1.404 39.883 38.487 -0.012 0.000 1.212 89 N HN 0.204 nan 8.380 nan 0.000 0.493 90 V N 2.777 122.537 119.914 -0.258 0.000 2.459 90 V HA 0.219 4.339 4.120 0.001 0.000 0.295 90 V C 0.443 176.452 176.094 -0.141 0.000 1.029 90 V CA -0.876 61.245 62.300 -0.298 0.000 0.874 90 V CB 2.088 33.733 31.823 -0.297 0.000 0.985 90 V HN 0.235 nan 8.190 nan 0.000 0.438 91 V N 4.998 124.848 119.914 -0.107 0.000 2.356 91 V HA 0.405 4.526 4.120 0.001 0.000 0.258 91 V C 1.096 177.185 176.094 -0.008 0.000 1.065 91 V CA -0.044 62.248 62.300 -0.013 0.000 0.935 91 V CB 0.562 32.381 31.823 -0.006 0.000 1.061 91 V HN 0.975 nan 8.190 nan 0.000 0.484 92 G N 6.811 115.644 108.800 0.055 0.000 2.572 92 G HA2 0.495 4.456 3.960 0.001 0.000 0.261 92 G HA3 0.495 4.456 3.960 0.001 0.000 0.261 92 G C -2.470 172.478 174.900 0.080 0.000 1.197 92 G CA -1.033 44.092 45.100 0.041 0.000 0.870 92 G HN 0.540 nan 8.290 nan 0.000 0.548 93 P HA 0.220 nan 4.420 nan 0.000 0.274 93 P C -0.135 177.017 177.300 -0.247 0.000 1.231 93 P CA -0.415 62.620 63.100 -0.107 0.000 0.790 93 P CB 1.229 32.898 31.700 -0.053 0.000 0.951 94 R N 0.948 121.143 120.500 -0.508 0.000 2.707 94 R HA 0.158 4.498 4.340 0.001 0.000 0.270 94 R C 0.858 177.045 176.300 -0.188 0.000 1.083 94 R CA -0.552 55.222 56.100 -0.543 0.000 1.182 94 R CB 0.288 30.244 30.300 -0.573 0.000 1.084 94 R HN 0.509 nan 8.270 nan 0.000 0.528 95 K N 0.292 120.635 120.400 -0.096 0.000 2.469 95 K HA 0.355 4.675 4.320 0.001 0.000 0.274 95 K C 0.114 176.681 176.600 -0.056 0.000 0.983 95 K CA -0.102 56.161 56.287 -0.041 0.000 0.974 95 K CB 0.611 33.106 32.500 -0.008 0.000 0.913 95 K HN 0.743 nan 8.250 nan 0.000 0.493 96 G N 0.595 109.369 108.800 -0.042 0.000 2.320 96 G HA2 -0.042 3.918 3.960 0.001 0.000 0.297 96 G HA3 -0.042 3.918 3.960 0.001 0.000 0.297 96 G C -0.312 174.544 174.900 -0.073 0.000 1.344 96 G CA -0.390 44.679 45.100 -0.051 0.000 0.851 96 G HN 0.598 nan 8.290 nan 0.000 0.567 97 K N -0.816 119.502 120.400 -0.136 0.000 2.074 97 K HA -0.133 4.188 4.320 0.001 0.000 0.209 97 K C 1.081 177.482 176.600 -0.333 0.000 1.048 97 K CA 1.675 57.792 56.287 -0.283 0.000 0.926 97 K CB -0.200 32.030 32.500 -0.450 0.000 0.713 97 K HN 0.559 nan 8.250 nan 0.000 0.444 98 H N 0.250 119.308 119.070 -0.020 0.000 2.519 98 H HA 0.021 4.578 4.556 0.001 0.000 0.289 98 H C 1.376 176.695 175.328 -0.015 0.000 1.040 98 H CA 0.548 56.587 56.048 -0.016 0.000 1.165 98 H CB 0.444 30.193 29.762 -0.021 0.000 1.462 98 H HN 0.543 nan 8.280 nan 0.000 0.555 99 E N 1.521 121.750 120.200 0.048 0.000 2.077 99 E HA -0.178 4.172 4.350 0.001 0.000 0.193 99 E C 1.602 178.231 176.600 0.048 0.000 0.989 99 E CA 0.713 57.133 56.400 0.032 0.000 0.800 99 E CB -0.068 29.638 29.700 0.009 0.000 0.746 99 E HN 0.321 nan 8.360 nan 0.000 0.452 100 R N 0.768 121.298 120.500 0.051 0.000 2.075 100 R HA -0.082 4.258 4.340 0.001 0.000 0.232 100 R C 2.024 178.369 176.300 0.075 0.000 1.126 100 R CA 1.554 57.693 56.100 0.064 0.000 0.963 100 R CB -0.210 30.123 30.300 0.054 0.000 0.858 100 R HN 0.292 nan 8.270 nan 0.000 0.435 101 D N 0.968 121.416 120.400 0.079 0.000 2.144 101 D HA -0.122 4.519 4.640 0.001 0.000 0.199 101 D C 2.014 178.348 176.300 0.057 0.000 0.984 101 D CA 1.092 55.136 54.000 0.074 0.000 0.834 101 D CB -0.078 40.773 40.800 0.085 0.000 0.955 101 D HN 0.196 nan 8.370 nan 0.000 0.465 102 L N 0.214 121.467 121.223 0.050 0.000 2.156 102 L HA -0.048 4.293 4.340 0.001 0.000 0.208 102 L C 2.553 179.426 176.870 0.006 0.000 1.095 102 L CA 0.283 55.133 54.840 0.016 0.000 0.770 102 L CB -0.221 41.838 42.059 -0.000 0.000 0.914 102 L HN -0.010 nan 8.230 nan 0.000 0.439 103 L N -0.268 120.973 121.223 0.031 0.000 2.046 103 L HA -0.240 4.101 4.340 0.001 0.000 0.208 103 L C 2.487 179.431 176.870 0.123 0.000 1.077 103 L CA 1.433 56.298 54.840 0.042 0.000 0.747 103 L CB -0.315 41.821 42.059 0.128 0.000 0.896 103 L HN 0.186 nan 8.230 nan 0.000 0.432 104 I N -0.300 120.353 120.570 0.139 0.000 2.163 104 I HA -0.360 3.811 4.170 0.001 0.000 0.243 104 I C 2.554 178.747 176.117 0.126 0.000 1.085 104 I CA 1.512 62.906 61.300 0.156 0.000 1.347 104 I CB -0.302 37.763 38.000 0.108 0.000 1.044 104 I HN 0.171 nan 8.210 nan 0.000 0.408 105 K N 0.672 121.114 120.400 0.069 0.000 2.020 105 K HA -0.220 4.100 4.320 0.001 0.000 0.212 105 K C 2.263 178.884 176.600 0.035 0.000 1.050 105 K CA 1.782 58.097 56.287 0.046 0.000 0.929 105 K CB -0.366 32.144 32.500 0.015 0.000 0.714 105 K HN 0.361 nan 8.250 nan 0.000 0.443 106 A N 0.493 123.298 122.820 -0.026 0.000 1.858 106 A HA -0.190 4.131 4.320 0.001 0.000 0.216 106 A C 1.979 179.525 177.584 -0.063 0.000 1.190 106 A CA 1.522 53.494 52.037 -0.109 0.000 0.617 106 A CB -0.911 17.940 19.000 -0.249 0.000 0.827 106 A HN 0.303 nan 8.150 nan 0.000 0.443 107 Y N 0.215 120.555 120.300 0.066 0.000 2.274 107 Y HA -0.147 4.404 4.550 0.001 0.000 0.290 107 Y C 2.399 178.357 175.900 0.097 0.000 1.145 107 Y CA 1.046 59.196 58.100 0.082 0.000 1.203 107 Y CB -0.549 37.949 38.460 0.063 0.000 0.984 107 Y HN 0.461 nan 8.280 nan 0.000 0.533 108 N N -0.607 118.231 118.700 0.230 0.000 2.244 108 N HA -0.144 4.597 4.740 0.001 0.000 0.183 108 N C 1.366 176.974 175.510 0.164 0.000 1.016 108 N CA 1.565 54.716 53.050 0.167 0.000 0.866 108 N CB 0.114 38.674 38.487 0.121 0.000 0.980 108 N HN 0.296 nan 8.380 nan 0.000 0.430 109 T N 1.317 115.972 114.554 0.168 0.000 2.812 109 T HA 0.002 4.353 4.350 0.001 0.000 0.264 109 T C 2.019 176.928 174.700 0.349 0.000 1.042 109 T CA 0.624 62.854 62.100 0.217 0.000 1.140 109 T CB -0.026 68.950 68.868 0.181 0.000 0.870 109 T HN 0.192 nan 8.240 nan 0.000 0.445 110 I N 1.719 122.517 120.570 0.379 0.000 2.163 110 I HA -0.212 3.958 4.170 0.001 0.000 0.243 110 I C 2.543 178.874 176.117 0.357 0.000 1.085 110 I CA 1.211 62.800 61.300 0.481 0.000 1.347 110 I CB -0.376 37.890 38.000 0.443 0.000 1.044 110 I HN 0.182 nan 8.210 nan 0.000 0.408 111 N N 0.839 119.694 118.700 0.260 0.000 2.309 111 N HA -0.143 4.598 4.740 0.001 0.000 0.182 111 N C 1.380 176.973 175.510 0.138 0.000 1.018 111 N CA 1.169 54.327 53.050 0.181 0.000 0.876 111 N CB -0.070 38.501 38.487 0.140 0.000 0.972 111 N HN 0.259 nan 8.380 nan 0.000 0.434 112 N N 0.093 118.868 118.700 0.124 0.000 2.353 112 N HA -0.043 4.698 4.740 0.001 0.000 0.185 112 N C -0.312 175.206 175.510 0.014 0.000 1.098 112 N CA 0.134 53.225 53.050 0.069 0.000 0.872 112 N CB 0.082 38.607 38.487 0.063 0.000 0.970 112 N HN 0.272 nan 8.380 nan 0.000 0.467 113 E N 1.922 122.109 120.200 -0.021 0.000 2.299 113 E HA -0.020 4.331 4.350 0.001 0.000 0.272 113 E C -0.126 176.423 176.600 -0.086 0.000 1.043 113 E CA -0.015 56.233 56.400 -0.253 0.000 0.895 113 E CB 0.304 29.547 29.700 -0.762 0.000 1.011 113 E HN 0.114 nan 8.360 nan 0.000 0.432 114 Q N 2.820 122.552 119.800 -0.114 0.000 2.330 114 Q HA 0.349 4.689 4.340 0.001 0.000 0.279 114 Q C 0.109 176.192 176.000 0.137 0.000 1.024 114 Q CA 0.922 56.726 55.803 0.003 0.000 0.900 114 Q CB 0.233 28.951 28.738 -0.033 0.000 1.221 114 Q HN 0.808 nan 8.270 nan 0.000 0.396 115 G N 1.777 110.676 108.800 0.165 0.000 2.479 115 G HA2 -0.154 3.806 3.960 0.001 0.000 0.686 115 G HA3 -0.154 3.806 3.960 0.001 0.000 0.686 115 G C -0.973 174.006 174.900 0.132 0.000 1.295 115 G CA -0.561 44.653 45.100 0.190 0.000 0.922 115 G HN 0.570 nan 8.290 nan 0.000 0.582 116 T N 3.610 118.174 114.554 0.016 0.000 2.727 116 T HA 0.537 4.888 4.350 0.001 0.000 0.295 116 T C -2.172 172.329 174.700 -0.331 0.000 0.915 116 T CA -0.294 61.756 62.100 -0.084 0.000 1.066 116 T CB 1.242 70.083 68.868 -0.045 0.000 0.891 116 T HN 0.459 nan 8.240 nan 0.000 0.516 117 P HA 0.318 nan 4.420 nan 0.000 0.278 117 P C -0.838 176.207 177.300 -0.426 0.000 1.238 117 P CA -0.848 61.754 63.100 -0.830 0.000 0.794 117 P CB 0.573 32.048 31.700 -0.375 0.000 0.955 118 L N 2.614 123.548 121.223 -0.481 0.000 2.294 118 L HA 0.599 4.940 4.340 0.001 0.000 0.283 118 L C -0.410 176.391 176.870 -0.115 0.000 1.015 118 L CA 0.120 54.742 54.840 -0.364 0.000 0.831 118 L CB 0.942 42.473 42.059 -0.880 0.000 1.217 118 L HN 0.288 nan 8.230 nan 0.000 0.420 119 T N 6.354 120.954 114.554 0.078 0.000 2.887 119 T HA 0.743 5.094 4.350 0.001 0.000 0.288 119 T C -2.778 171.945 174.700 0.038 0.000 1.021 119 T CA -1.881 60.305 62.100 0.143 0.000 1.000 119 T CB 1.713 70.673 68.868 0.153 0.000 1.034 119 T HN 0.493 nan 8.240 nan 0.000 0.467 120 P HA 0.387 nan 4.420 nan 0.000 0.279 120 P C -0.454 176.773 177.300 -0.122 0.000 1.282 120 P CA -0.534 62.238 63.100 -0.547 0.000 0.788 120 P CB 0.590 31.921 31.700 -0.615 0.000 1.139 121 I N 0.740 121.258 120.570 -0.086 0.000 2.347 121 I HA 0.096 4.267 4.170 0.001 0.000 0.294 121 I C 0.772 176.913 176.117 0.040 0.000 1.090 121 I CA -0.447 60.896 61.300 0.072 0.000 1.314 121 I CB -0.390 37.643 38.000 0.056 0.000 1.423 121 I HN 0.102 nan 8.210 nan 0.000 0.503 122 L N 6.553 127.826 121.223 0.083 0.000 2.559 122 L HA -0.072 4.269 4.340 0.001 0.000 0.282 122 L C 1.360 178.235 176.870 0.007 0.000 1.232 122 L CA 0.509 55.318 54.840 -0.052 0.000 0.885 122 L CB 0.168 42.063 42.059 -0.273 0.000 1.131 122 L HN 0.846 nan 8.230 nan 0.000 0.498 123 S N -0.450 115.253 115.700 0.005 0.000 2.929 123 S HA -0.206 4.265 4.470 0.001 0.000 0.271 123 S C 1.009 175.666 174.600 0.096 0.000 1.295 123 S CA 1.069 59.345 58.200 0.128 0.000 1.277 123 S CB -1.524 61.807 63.200 0.218 0.000 1.557 123 S HN 0.964 nan 8.310 nan 0.000 0.666 124 C N 0.813 120.126 119.300 0.023 0.000 2.613 124 C HA 0.614 5.075 4.460 0.001 0.000 0.273 124 C C 2.061 177.050 174.990 -0.002 0.000 1.304 124 C CA -0.026 59.003 59.018 0.018 0.000 1.702 124 C CB -1.646 26.098 27.740 0.005 0.000 1.792 124 C HN 0.699 nan 8.230 nan 0.000 0.588 125 G N 2.302 111.077 108.800 -0.042 0.000 3.224 125 G HA2 0.207 4.168 3.960 0.001 0.000 0.161 125 G HA3 0.207 4.168 3.960 0.001 0.000 0.161 125 G C 1.034 175.918 174.900 -0.026 0.000 1.872 125 G CA 0.325 45.388 45.100 -0.062 0.000 1.012 125 G HN 0.757 nan 8.290 nan 0.000 0.504 126 I N -2.691 117.838 120.570 -0.068 0.000 3.291 126 I HA 0.234 4.405 4.170 0.001 0.000 0.279 126 I C 1.637 177.881 176.117 0.212 0.000 1.294 126 I CA 0.611 61.932 61.300 0.035 0.000 1.428 126 I CB -0.102 37.913 38.000 0.024 0.000 1.070 126 I HN 0.011 nan 8.210 nan 0.000 0.478 127 F N 2.736 122.680 119.950 -0.010 0.000 2.558 127 F HA 0.277 4.805 4.527 0.001 0.000 0.298 127 F C 2.212 178.006 175.800 -0.010 0.000 1.119 127 F CA 0.472 58.465 58.000 -0.012 0.000 1.451 127 F CB -0.802 38.187 39.000 -0.019 0.000 1.091 127 F HN 0.413 nan 8.300 nan 0.000 0.563 128 G N 0.659 109.566 108.800 0.179 0.000 2.176 128 G HA2 -0.309 3.651 3.960 0.001 0.000 0.253 128 G HA3 -0.309 3.651 3.960 0.001 0.000 0.253 128 G C 0.428 175.367 174.900 0.066 0.000 0.979 128 G CA 0.022 45.178 45.100 0.093 0.000 0.641 128 G HN 0.291 nan 8.290 nan 0.000 0.530 129 I N 1.156 121.775 120.570 0.082 0.000 2.496 129 I HA 0.161 4.332 4.170 0.001 0.000 0.285 129 I C 1.183 177.318 176.117 0.030 0.000 1.080 129 I CA -0.317 61.014 61.300 0.052 0.000 1.404 129 I CB 0.948 38.986 38.000 0.063 0.000 1.403 129 I HN 0.046 nan 8.210 nan 0.000 0.539 130 K N 5.568 125.975 120.400 0.013 0.000 2.511 130 K HA -0.055 4.265 4.320 0.001 0.000 0.280 130 K C 1.111 177.696 176.600 -0.025 0.000 1.008 130 K CA 0.033 56.317 56.287 -0.006 0.000 1.050 130 K CB 0.575 33.068 32.500 -0.010 0.000 0.889 130 K HN 0.567 nan 8.250 nan 0.000 0.484 131 L N 4.108 125.311 121.223 -0.034 0.000 2.021 131 L HA -0.280 4.060 4.340 0.001 0.000 0.215 131 L C 1.492 178.273 176.870 -0.149 0.000 1.074 131 L CA 1.875 56.680 54.840 -0.059 0.000 0.760 131 L CB -0.057 41.973 42.059 -0.049 0.000 0.889 131 L HN 0.752 nan 8.230 nan 0.000 0.433 132 E N -0.740 119.344 120.200 -0.193 0.000 2.204 132 E HA -0.152 4.198 4.350 0.001 0.000 0.194 132 E C 1.988 178.326 176.600 -0.436 0.000 0.989 132 E CA 1.625 57.768 56.400 -0.429 0.000 0.824 132 E CB -0.198 29.379 29.700 -0.205 0.000 0.756 132 E HN 0.519 nan 8.360 nan 0.000 0.477 133 T N -0.438 114.009 114.554 -0.179 0.000 2.701 133 T HA -0.156 4.194 4.350 0.001 0.000 0.263 133 T C 2.009 176.669 174.700 -0.067 0.000 1.040 133 T CA 1.396 63.441 62.100 -0.091 0.000 1.147 133 T CB -0.423 68.432 68.868 -0.021 0.000 0.865 133 T HN 0.126 nan 8.240 nan 0.000 0.426 134 S N 0.907 116.594 115.700 -0.022 0.000 2.370 134 S HA -0.091 4.380 4.470 0.001 0.000 0.226 134 S C 2.010 176.612 174.600 0.003 0.000 1.033 134 S CA 0.892 59.146 58.200 0.091 0.000 1.011 134 S CB -0.481 62.799 63.200 0.133 0.000 0.852 134 S HN 0.292 nan 8.310 nan 0.000 0.457 135 L N 2.092 123.215 121.223 -0.168 0.000 2.093 135 L HA 0.050 4.390 4.340 0.001 0.000 0.208 135 L C 2.259 178.959 176.870 -0.284 0.000 1.085 135 L CA 2.287 56.976 54.840 -0.253 0.000 0.755 135 L CB -1.049 40.786 42.059 -0.373 0.000 0.904 135 L HN 0.446 nan 8.230 nan 0.000 0.435 136 E N -0.822 119.155 120.200 -0.371 0.000 2.058 136 E HA -0.213 4.138 4.350 0.001 0.000 0.194 136 E C 2.029 178.623 176.600 -0.009 0.000 0.997 136 E CA 2.047 58.410 56.400 -0.062 0.000 0.801 136 E CB -0.052 29.677 29.700 0.048 0.000 0.746 136 E HN 0.407 nan 8.360 nan 0.000 0.450 137 V N 1.718 121.614 119.914 -0.030 0.000 2.343 137 V HA -0.263 3.858 4.120 0.001 0.000 0.247 137 V C 2.527 178.495 176.094 -0.210 0.000 1.051 137 V CA 1.683 63.980 62.300 -0.005 0.000 1.036 137 V CB -0.572 31.338 31.823 0.145 0.000 0.654 137 V HN 0.383 nan 8.190 nan 0.000 0.451 138 L N -0.532 120.350 121.223 -0.568 0.000 2.012 138 L HA -0.216 4.125 4.340 0.001 0.000 0.210 138 L C 2.344 178.998 176.870 -0.359 0.000 1.073 138 L CA 1.856 56.111 54.840 -0.975 0.000 0.748 138 L CB -0.162 41.328 42.059 -0.948 0.000 0.891 138 L HN 0.261 nan 8.230 nan 0.000 0.431 139 L N -0.701 120.437 121.223 -0.142 0.000 2.093 139 L HA -0.204 4.137 4.340 0.001 0.000 0.208 139 L C 2.210 179.094 176.870 0.023 0.000 1.085 139 L CA 0.997 55.843 54.840 0.010 0.000 0.755 139 L CB -0.769 41.385 42.059 0.157 0.000 0.904 139 L HN 0.272 nan 8.230 nan 0.000 0.435 140 D N -0.176 120.235 120.400 0.019 0.000 2.117 140 D HA -0.145 4.496 4.640 0.001 0.000 0.197 140 D C 2.317 178.631 176.300 0.024 0.000 0.987 140 D CA 1.156 55.178 54.000 0.036 0.000 0.829 140 D CB -0.093 40.735 40.800 0.046 0.000 0.961 140 D HN 0.074 nan 8.370 nan 0.000 0.460 141 V N 0.116 120.032 119.914 0.004 0.000 2.346 141 V HA -0.122 3.999 4.120 0.001 0.000 0.244 141 V C 1.369 177.480 176.094 0.028 0.000 1.037 141 V CA 0.824 63.146 62.300 0.036 0.000 1.029 141 V CB -0.001 31.872 31.823 0.083 0.000 0.663 141 V HN 0.191 nan 8.190 nan 0.000 0.454 142 C N 2.752 122.045 119.300 -0.011 0.000 2.484 142 C HA 0.217 4.678 4.460 0.001 0.000 0.494 142 C C 1.501 176.490 174.990 -0.002 0.000 1.052 142 C CA -0.233 58.783 59.018 -0.003 0.000 1.307 142 C CB -2.380 25.336 27.740 -0.039 0.000 1.464 142 C HN 0.750 nan 8.230 nan 0.000 0.564 143 N N -0.558 118.149 118.700 0.013 0.000 2.204 143 N HA -0.006 4.735 4.740 0.001 0.000 0.219 143 N C 0.795 176.310 175.510 0.007 0.000 1.151 143 N CA 0.202 53.260 53.050 0.012 0.000 0.867 143 N CB 0.415 38.915 38.487 0.021 0.000 1.043 143 N HN 0.567 nan 8.380 nan 0.000 0.516 144 T N -1.448 113.111 114.554 0.008 0.000 3.463 144 T HA 0.097 4.448 4.350 0.001 0.000 0.203 144 T C 0.464 175.164 174.700 -0.000 0.000 0.955 144 T CA -0.227 61.876 62.100 0.004 0.000 1.230 144 T CB -0.451 68.424 68.868 0.012 0.000 1.392 144 T HN 0.208 nan 8.240 nan 0.000 0.361 145 K N 2.382 122.786 120.400 0.007 0.000 2.380 145 K HA 0.133 4.454 4.320 0.001 0.000 0.267 145 K C -0.352 176.243 176.600 -0.009 0.000 0.990 145 K CA -0.378 55.911 56.287 0.004 0.000 0.946 145 K CB 0.310 32.819 32.500 0.017 0.000 0.937 145 K HN 0.264 nan 8.250 nan 0.000 0.491 146 E N 1.368 121.559 120.200 -0.014 0.000 2.414 146 E HA 0.056 4.407 4.350 0.001 0.000 0.263 146 E C -0.406 176.172 176.600 -0.037 0.000 1.000 146 E CA -0.115 56.269 56.400 -0.028 0.000 0.914 146 E CB 1.018 30.706 29.700 -0.020 0.000 0.948 146 E HN 0.380 nan 8.360 nan 0.000 0.444 147 V N 3.255 123.132 119.914 -0.062 0.000 2.841 147 V HA 0.314 4.434 4.120 0.001 0.000 0.310 147 V C -0.159 175.869 176.094 -0.111 0.000 1.090 147 V CA -0.929 61.322 62.300 -0.081 0.000 0.930 147 V CB 2.244 34.024 31.823 -0.071 0.000 1.014 147 V HN 0.493 nan 8.190 nan 0.000 0.425 148 K N 2.502 122.850 120.400 -0.088 0.000 2.207 148 K HA 0.847 5.167 4.320 0.001 0.000 0.255 148 K C -1.472 175.108 176.600 -0.034 0.000 0.941 148 K CA -0.738 55.532 56.287 -0.029 0.000 0.825 148 K CB 2.567 35.069 32.500 0.003 0.000 1.119 148 K HN 0.400 nan 8.250 nan 0.000 0.430 149 V N 3.748 123.648 119.914 -0.023 0.000 2.656 149 V HA 0.515 4.635 4.120 0.001 0.000 0.307 149 V C -1.005 175.273 176.094 0.307 0.000 1.051 149 V CA -0.913 61.411 62.300 0.041 0.000 0.893 149 V CB 1.203 32.925 31.823 -0.169 0.000 0.999 149 V HN 0.701 nan 8.190 nan 0.000 0.426 150 F N 4.525 124.543 119.950 0.113 0.000 2.563 150 F HA 0.971 5.498 4.527 0.001 0.000 0.316 150 F C -0.507 175.422 175.800 0.216 0.000 1.076 150 F CA -1.231 56.885 58.000 0.194 0.000 0.921 150 F CB 1.491 40.546 39.000 0.093 0.000 1.209 150 F HN 0.400 nan 8.300 nan 0.000 0.462 151 V N 0.726 120.835 119.914 0.325 0.000 3.126 151 V HA 0.533 4.653 4.120 0.001 0.000 0.314 151 V C -0.861 175.428 176.094 0.326 0.000 1.138 151 V CA -0.456 61.962 62.300 0.196 0.000 1.034 151 V CB 1.648 33.596 31.823 0.207 0.000 1.075 151 V HN 1.035 nan 8.190 nan 0.000 0.442 152 Y N 1.269 121.623 120.300 0.090 0.000 2.506 152 Y HA 0.361 4.911 4.550 0.001 0.000 0.287 152 Y C 1.445 177.373 175.900 0.047 0.000 1.147 152 Y CA 1.029 59.185 58.100 0.093 0.000 1.241 152 Y CB 0.035 38.534 38.460 0.064 0.000 1.279 152 Y HN 0.959 nan 8.280 nan 0.000 0.527 153 T N -1.393 113.082 114.554 -0.130 0.000 2.927 153 T HA 0.211 4.561 4.350 0.001 0.000 0.281 153 T C 0.543 175.126 174.700 -0.194 0.000 0.998 153 T CA -0.267 61.658 62.100 -0.291 0.000 1.019 153 T CB 1.279 70.028 68.868 -0.199 0.000 1.061 153 T HN 0.089 nan 8.240 nan 0.000 0.518 154 D N 1.058 121.336 120.400 -0.202 0.000 2.178 154 D HA -0.054 4.587 4.640 0.001 0.000 0.201 154 D C 2.112 178.321 176.300 -0.152 0.000 0.980 154 D CA 1.365 55.257 54.000 -0.180 0.000 0.842 154 D CB -0.595 40.115 40.800 -0.149 0.000 0.948 154 D HN 0.704 nan 8.370 nan 0.000 0.472 155 T N 0.851 115.334 114.554 -0.119 0.000 2.708 155 T HA -0.139 4.212 4.350 0.001 0.000 0.266 155 T C 1.794 176.445 174.700 -0.082 0.000 1.037 155 T CA 1.196 63.244 62.100 -0.087 0.000 1.146 155 T CB -0.207 68.624 68.868 -0.062 0.000 0.865 155 T HN 0.300 nan 8.240 nan 0.000 0.435 156 E N 0.380 120.536 120.200 -0.073 0.000 2.077 156 E HA -0.095 4.256 4.350 0.001 0.000 0.193 156 E C 2.362 178.918 176.600 -0.074 0.000 0.989 156 E CA 0.884 57.258 56.400 -0.044 0.000 0.800 156 E CB -0.269 29.430 29.700 -0.000 0.000 0.746 156 E HN 0.211 nan 8.360 nan 0.000 0.452 157 V N 0.941 120.750 119.914 -0.176 0.000 2.287 157 V HA -0.322 3.799 4.120 0.001 0.000 0.248 157 V C 2.490 178.419 176.094 -0.274 0.000 1.053 157 V CA 1.730 63.789 62.300 -0.403 0.000 1.027 157 V CB -0.376 31.035 31.823 -0.686 0.000 0.646 157 V HN 0.557 nan 8.190 nan 0.000 0.447 158 C N 0.146 119.331 119.300 -0.192 0.000 2.429 158 C HA -0.178 4.283 4.460 0.001 0.000 0.277 158 C C 2.821 177.768 174.990 -0.071 0.000 1.262 158 C CA 1.463 60.408 59.018 -0.122 0.000 1.733 158 C CB -1.041 26.641 27.740 -0.097 0.000 2.010 158 C HN 0.561 nan 8.230 nan 0.000 0.483 159 K N 0.025 120.392 120.400 -0.056 0.000 2.097 159 K HA -0.115 4.206 4.320 0.001 0.000 0.206 159 K C 1.905 178.502 176.600 -0.005 0.000 1.049 159 K CA 1.673 57.948 56.287 -0.021 0.000 0.933 159 K CB -0.240 32.246 32.500 -0.023 0.000 0.717 159 K HN 0.464 nan 8.250 nan 0.000 0.442 160 V N 1.854 121.747 119.914 -0.035 0.000 2.261 160 V HA -0.274 3.846 4.120 0.001 0.000 0.246 160 V C 2.049 178.088 176.094 -0.091 0.000 1.047 160 V CA 1.742 63.989 62.300 -0.088 0.000 1.015 160 V CB -0.393 31.359 31.823 -0.119 0.000 0.642 160 V HN 0.298 nan 8.190 nan 0.000 0.446 161 K N -0.067 120.304 120.400 -0.049 0.000 2.044 161 K HA -0.239 4.082 4.320 0.001 0.000 0.210 161 K C 1.922 178.495 176.600 -0.045 0.000 1.049 161 K CA 1.990 58.252 56.287 -0.041 0.000 0.927 161 K CB -0.434 32.053 32.500 -0.022 0.000 0.713 161 K HN 0.462 nan 8.250 nan 0.000 0.443 162 D N 0.324 120.710 120.400 -0.024 0.000 2.117 162 D HA -0.165 4.476 4.640 0.001 0.000 0.197 162 D C 1.703 177.995 176.300 -0.013 0.000 0.987 162 D CA 0.933 54.922 54.000 -0.018 0.000 0.829 162 D CB -0.338 40.460 40.800 -0.003 0.000 0.961 162 D HN 0.088 nan 8.370 nan 0.000 0.460 163 F N 1.470 121.356 119.950 -0.107 0.000 2.102 163 F HA -0.210 4.318 4.527 0.001 0.000 0.298 163 F C 2.209 177.917 175.800 -0.153 0.000 1.105 163 F CA 1.035 58.969 58.000 -0.111 0.000 1.239 163 F CB -0.243 38.694 39.000 -0.105 0.000 0.991 163 F HN -0.217 nan 8.300 nan 0.000 0.474 164 V N -0.530 119.294 119.914 -0.150 0.000 2.490 164 V HA -0.281 3.839 4.120 0.001 0.000 0.250 164 V C 2.430 178.355 176.094 -0.281 0.000 1.061 164 V CA 1.993 64.106 62.300 -0.312 0.000 1.064 164 V CB -0.941 30.719 31.823 -0.271 0.000 0.670 164 V HN 0.353 nan 8.190 nan 0.000 0.461 165 S N 0.744 116.335 115.700 -0.181 0.000 2.383 165 S HA -0.137 4.333 4.470 0.001 0.000 0.229 165 S C 1.979 176.481 174.600 -0.163 0.000 1.030 165 S CA 1.376 59.498 58.200 -0.130 0.000 1.002 165 S CB -0.528 62.620 63.200 -0.087 0.000 0.829 165 S HN 0.707 nan 8.310 nan 0.000 0.467 166 G N 0.594 109.246 108.800 -0.247 0.000 2.650 166 G HA2 0.184 4.144 3.960 0.001 0.000 0.214 166 G HA3 0.184 4.144 3.960 0.001 0.000 0.214 166 G C 0.509 175.236 174.900 -0.289 0.000 1.136 166 G CA 0.060 45.006 45.100 -0.257 0.000 0.789 166 G HN 0.305 nan 8.290 nan 0.000 0.536 167 L N 0.000 121.019 121.223 -0.340 0.000 2.949 167 L HA 0.000 4.341 4.340 0.001 0.000 0.249 167 L CA 0.000 54.686 54.840 -0.256 0.000 0.813 167 L CB 0.000 41.852 42.059 -0.345 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502