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 2d5h_1_D DATA FIRST_RESID 6 DATA SEQUENCE FNEcQLNNLN ALEPDHRVES EGGLIETWNS QHPELQcAGV TVSKRTLNRN DATA SEQUENCE GLHLPSYSPY PQMIIVVQGK GAIGFAFPGc PETFXXXXXX XXXXXXXXXX DATA SEQUENCE XXQDSHQKIR HFNEGDVLVI PPGVPYWTYN TGDEPVVAIS LLDTSNFNNQ DATA SEQUENCE LDQNPRVFYL AGNPDIEHPE TMQQQXXXXX XXXXXXXXXX XQEEEGGSVL DATA SEQUENCE SGFSKHFLAQ SFNTNEDTAE KLRSPDDERK QIVTVEGGLS VIXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXN IcTMKLHENI ARPSRADFYN PKAGRISTLN DATA SEQUENCE SLTLPALRQF GLSAQYVVLY RNGIYSPHWN LNANSVIYVT RGKGRVRVVN DATA SEQUENCE XQGNAVFDGE LRRGQLLVVP QNFVVAEQGG EQGLEYVVFK THHNAVSSYI DATA SEQUENCE KDVFRAIPSE VLSNSYNLGQ SQVRQLKYQG NSGPLVNP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.804 175.800 0.007 0.000 0.967 6 F CA 0.000 58.003 58.000 0.006 0.000 1.383 6 F CB 0.000 39.003 39.000 0.006 0.000 1.145 7 N N 0.246 119.037 118.700 0.152 0.000 2.475 7 N HA 0.082 4.823 4.740 0.000 0.000 0.272 7 N C 0.601 176.147 175.510 0.060 0.000 1.482 7 N CA 0.144 53.254 53.050 0.099 0.000 0.863 7 N CB 0.373 38.920 38.487 0.100 0.000 1.400 7 N HN -0.054 nan 8.380 nan 0.000 0.489 8 E N -0.487 119.732 120.200 0.031 0.000 2.448 8 E HA -0.079 4.271 4.350 0.000 0.000 0.203 8 E C 0.549 177.154 176.600 0.009 0.000 1.046 8 E CA 0.882 57.289 56.400 0.011 0.000 0.871 8 E CB -0.044 29.643 29.700 -0.022 0.000 0.790 8 E HN 0.389 nan 8.360 nan 0.000 0.545 9 c N -0.513 118.096 118.600 0.013 0.000 3.255 9 c HA 0.230 4.800 4.570 0.000 0.000 0.282 9 c C 1.305 175.437 174.090 0.070 0.000 1.441 9 c CA -0.681 55.650 56.329 0.004 0.000 1.785 9 c CB -0.376 42.101 42.510 -0.054 0.000 2.583 9 c HN 0.216 nan 8.230 nan 0.000 0.615 10 Q N 1.108 120.955 119.800 0.078 0.000 2.265 10 Q HA 0.267 4.607 4.340 0.000 0.000 0.217 10 Q C 0.180 176.245 176.000 0.107 0.000 0.916 10 Q CA 0.188 56.050 55.803 0.098 0.000 0.948 10 Q CB -0.557 28.226 28.738 0.075 0.000 1.020 10 Q HN 0.638 nan 8.270 nan 0.000 0.462 11 L N 1.057 122.354 121.223 0.125 0.000 2.597 11 L HA 0.046 4.386 4.340 0.000 0.000 0.271 11 L C 1.222 178.182 176.870 0.150 0.000 1.157 11 L CA -0.089 54.828 54.840 0.128 0.000 0.928 11 L CB 0.076 42.214 42.059 0.132 0.000 1.216 11 L HN 0.189 nan 8.230 nan 0.000 0.481 12 N N 3.380 122.140 118.700 0.100 0.000 2.370 12 N HA -0.030 4.710 4.740 0.000 0.000 0.198 12 N C -0.454 175.098 175.510 0.070 0.000 1.156 12 N CA 0.262 53.355 53.050 0.072 0.000 0.839 12 N CB 0.164 38.677 38.487 0.044 0.000 0.989 12 N HN 0.721 nan 8.380 nan 0.000 0.468 13 N N 0.204 118.967 118.700 0.105 0.000 2.864 13 N HA 0.050 4.791 4.740 0.000 0.000 0.247 13 N C -2.023 173.578 175.510 0.153 0.000 1.071 13 N CA -0.378 52.738 53.050 0.110 0.000 1.056 13 N CB 0.506 39.034 38.487 0.068 0.000 1.661 13 N HN -0.197 nan 8.380 nan 0.000 0.570 14 L N 2.627 123.981 121.223 0.218 0.000 2.322 14 L HA 0.528 4.868 4.340 0.000 0.000 0.279 14 L C 0.547 177.622 176.870 0.342 0.000 1.036 14 L CA -0.337 54.648 54.840 0.242 0.000 0.807 14 L CB 0.890 43.088 42.059 0.232 0.000 1.226 14 L HN 0.444 nan 8.230 nan 0.000 0.433 15 N N 1.050 119.887 118.700 0.228 0.000 2.362 15 N HA 0.655 5.395 4.740 0.000 0.000 0.298 15 N C -0.763 174.868 175.510 0.203 0.000 1.048 15 N CA -0.830 52.365 53.050 0.242 0.000 0.858 15 N CB 1.819 40.372 38.487 0.110 0.000 1.218 15 N HN 0.726 nan 8.380 nan 0.000 0.488 16 A N 2.866 125.882 122.820 0.328 0.000 2.451 16 A HA 0.279 4.599 4.320 0.000 0.000 0.266 16 A C -0.108 177.554 177.584 0.129 0.000 1.119 16 A CA 0.008 52.151 52.037 0.177 0.000 0.786 16 A CB -0.250 18.915 19.000 0.274 0.000 1.061 16 A HN 0.597 nan 8.150 nan 0.000 0.503 17 L N 2.579 123.880 121.223 0.129 0.000 2.331 17 L HA 0.545 4.885 4.340 0.000 0.000 0.275 17 L C 0.296 177.392 176.870 0.378 0.000 1.022 17 L CA -0.356 54.595 54.840 0.184 0.000 0.812 17 L CB 1.681 43.853 42.059 0.190 0.000 1.257 17 L HN 0.742 nan 8.230 nan 0.000 0.435 18 E N 1.987 122.306 120.200 0.197 0.000 2.277 18 E HA 0.404 4.754 4.350 0.000 0.000 0.266 18 E C -2.480 173.862 176.600 -0.432 0.000 0.901 18 E CA -2.089 54.350 56.400 0.064 0.000 0.782 18 E CB 1.979 31.688 29.700 0.015 0.000 1.228 18 E HN 0.304 nan 8.360 nan 0.000 0.424 19 P HA -0.122 nan 4.420 nan 0.000 0.263 19 P C -0.572 176.426 177.300 -0.503 0.000 1.168 19 P CA 0.768 63.160 63.100 -1.179 0.000 0.759 19 P CB 0.395 31.557 31.700 -0.897 0.000 0.782 20 D N -0.804 119.396 120.400 -0.333 0.000 2.449 20 D HA 0.092 4.732 4.640 0.000 0.000 0.210 20 D C 0.064 176.354 176.300 -0.016 0.000 1.094 20 D CA 0.318 54.263 54.000 -0.092 0.000 0.846 20 D CB -0.127 40.708 40.800 0.058 0.000 1.003 20 D HN 0.410 nan 8.370 nan 0.000 0.504 21 H N 0.425 119.390 119.070 -0.175 0.000 2.717 21 H HA 0.576 5.132 4.556 0.000 0.000 0.366 21 H C -1.088 174.147 175.328 -0.155 0.000 1.132 21 H CA -1.050 54.917 56.048 -0.134 0.000 1.180 21 H CB 1.342 31.036 29.762 -0.113 0.000 1.678 21 H HN 0.000 nan 8.280 nan 0.000 0.537 22 R N 2.803 122.851 120.500 -0.753 0.000 2.686 22 R HA 0.691 5.031 4.340 0.000 0.000 0.283 22 R C -2.003 173.961 176.300 -0.560 0.000 0.978 22 R CA -1.113 54.689 56.100 -0.497 0.000 0.897 22 R CB 1.654 31.776 30.300 -0.297 0.000 1.192 22 R HN 0.261 nan 8.270 nan 0.000 0.457 23 V N 2.588 122.321 119.914 -0.302 0.000 2.380 23 V HA 0.249 4.369 4.120 0.000 0.000 0.286 23 V C -0.485 175.531 176.094 -0.130 0.000 1.015 23 V CA -0.732 61.456 62.300 -0.187 0.000 0.834 23 V CB 1.440 33.209 31.823 -0.089 0.000 1.009 23 V HN 0.802 nan 8.190 nan 0.000 0.428 24 E N 3.278 123.411 120.200 -0.113 0.000 2.089 24 E HA 0.467 4.817 4.350 0.000 0.000 0.284 24 E C 0.014 176.573 176.600 -0.069 0.000 1.023 24 E CA -0.191 56.158 56.400 -0.084 0.000 0.819 24 E CB 1.355 31.010 29.700 -0.075 0.000 1.076 24 E HN 0.763 nan 8.360 nan 0.000 0.396 25 S N 1.538 117.199 115.700 -0.065 0.000 2.747 25 S HA 0.152 4.622 4.470 0.000 0.000 0.300 25 S C 1.150 175.727 174.600 -0.038 0.000 1.121 25 S CA -0.869 57.297 58.200 -0.056 0.000 0.995 25 S CB 1.857 65.017 63.200 -0.067 0.000 1.113 25 S HN 0.697 nan 8.310 nan 0.000 0.547 26 E N 0.776 120.959 120.200 -0.029 0.000 2.097 26 E HA -0.150 4.200 4.350 0.000 0.000 0.196 26 E C 1.185 177.781 176.600 -0.006 0.000 1.000 26 E CA 1.580 57.971 56.400 -0.015 0.000 0.804 26 E CB -0.738 28.956 29.700 -0.009 0.000 0.740 26 E HN 0.881 nan 8.360 nan 0.000 0.454 27 G N -0.622 108.177 108.800 -0.001 0.000 3.839 27 G HA2 0.467 4.427 3.960 0.000 0.000 0.286 27 G HA3 0.467 4.427 3.960 0.000 0.000 0.286 27 G C -0.121 174.780 174.900 0.001 0.000 1.005 27 G CA 0.105 45.211 45.100 0.010 0.000 0.824 27 G HN 0.436 nan 8.290 nan 0.000 0.489 28 G N -0.573 108.213 108.800 -0.023 0.000 2.645 28 G HA2 0.573 4.533 3.960 0.000 0.000 0.292 28 G HA3 0.573 4.533 3.960 0.000 0.000 0.292 28 G C -2.313 172.553 174.900 -0.057 0.000 1.415 28 G CA -0.815 44.261 45.100 -0.040 0.000 0.785 28 G HN 0.597 nan 8.290 nan 0.000 0.483 29 L N 0.337 121.523 121.223 -0.063 0.000 2.541 29 L HA 0.657 4.997 4.340 0.000 0.000 0.266 29 L C -1.199 175.626 176.870 -0.075 0.000 0.966 29 L CA -0.538 54.260 54.840 -0.070 0.000 0.871 29 L CB 1.423 43.451 42.059 -0.053 0.000 1.232 29 L HN 0.465 nan 8.230 nan 0.000 0.408 30 I N 4.328 124.843 120.570 -0.091 0.000 2.330 30 I HA 0.398 4.568 4.170 0.000 0.000 0.289 30 I C -0.287 175.777 176.117 -0.088 0.000 1.001 30 I CA -0.433 60.824 61.300 -0.072 0.000 1.193 30 I CB 1.403 39.368 38.000 -0.060 0.000 1.345 30 I HN 0.573 nan 8.210 nan 0.000 0.461 31 E N 4.890 125.045 120.200 -0.076 0.000 2.171 31 E HA 0.493 4.843 4.350 0.000 0.000 0.271 31 E C -0.586 175.952 176.600 -0.104 0.000 0.916 31 E CA -0.644 55.670 56.400 -0.144 0.000 0.774 31 E CB 2.266 31.845 29.700 -0.202 0.000 1.128 31 E HN 0.627 nan 8.360 nan 0.000 0.403 32 T N -1.068 113.411 114.554 -0.125 0.000 2.916 32 T HA 0.463 4.813 4.350 0.000 0.000 0.292 32 T C -0.622 174.067 174.700 -0.018 0.000 1.055 32 T CA -0.933 61.176 62.100 0.016 0.000 1.009 32 T CB 1.153 69.948 68.868 -0.121 0.000 1.118 32 T HN 0.382 nan 8.240 nan 0.000 0.497 33 W N 1.210 122.540 121.300 0.049 0.000 2.512 33 W HA 0.377 5.037 4.660 0.000 0.000 0.335 33 W C 0.205 176.788 176.519 0.106 0.000 1.088 33 W CA -0.684 56.731 57.345 0.117 0.000 1.236 33 W CB 1.641 31.166 29.460 0.109 0.000 1.307 33 W HN 0.709 nan 8.180 nan 0.000 0.567 34 N N 0.765 119.629 118.700 0.274 0.000 2.416 34 N HA -0.065 4.675 4.740 0.000 0.000 0.265 34 N C 1.198 176.676 175.510 -0.054 0.000 1.195 34 N CA 0.336 53.352 53.050 -0.057 0.000 0.943 34 N CB 0.856 39.057 38.487 -0.478 0.000 1.115 34 N HN 0.290 nan 8.380 nan 0.000 0.481 35 S N 2.326 118.039 115.700 0.022 0.000 2.584 35 S HA -0.155 4.315 4.470 0.000 0.000 0.240 35 S C 0.843 175.415 174.600 -0.046 0.000 0.975 35 S CA 0.764 58.968 58.200 0.007 0.000 0.949 35 S CB -0.225 62.966 63.200 -0.014 0.000 0.761 35 S HN 0.739 nan 8.310 nan 0.000 0.536 36 Q N -0.070 119.653 119.800 -0.129 0.000 2.282 36 Q HA 0.157 4.497 4.340 0.000 0.000 0.206 36 Q C -0.447 175.503 176.000 -0.084 0.000 0.878 36 Q CA -0.166 55.570 55.803 -0.112 0.000 0.944 36 Q CB 0.203 28.867 28.738 -0.123 0.000 1.100 36 Q HN 0.650 nan 8.270 nan 0.000 0.509 37 H N 1.429 120.531 119.070 0.052 0.000 2.975 37 H HA 0.015 4.571 4.556 0.000 0.000 0.303 37 H C -1.628 173.724 175.328 0.040 0.000 1.023 37 H CA -1.627 54.457 56.048 0.059 0.000 1.473 37 H CB 0.613 30.429 29.762 0.091 0.000 1.498 37 H HN -0.014 nan 8.280 nan 0.000 0.549 38 P HA -0.218 nan 4.420 nan 0.000 0.219 38 P C 1.007 178.354 177.300 0.078 0.000 1.149 38 P CA 1.467 64.624 63.100 0.094 0.000 0.835 38 P CB 0.507 32.263 31.700 0.094 0.000 0.778 39 E N -1.215 119.046 120.200 0.102 0.000 2.047 39 E HA -0.107 4.243 4.350 0.000 0.000 0.191 39 E C 1.781 178.397 176.600 0.027 0.000 0.987 39 E CA 1.008 57.442 56.400 0.057 0.000 0.799 39 E CB -1.149 28.584 29.700 0.056 0.000 0.752 39 E HN 0.155 nan 8.360 nan 0.000 0.449 40 L N 0.888 122.150 121.223 0.065 0.000 2.217 40 L HA -0.077 4.263 4.340 0.000 0.000 0.211 40 L C 2.118 178.982 176.870 -0.010 0.000 1.107 40 L CA 1.432 56.284 54.840 0.019 0.000 0.783 40 L CB -0.448 41.648 42.059 0.062 0.000 0.919 40 L HN 0.127 nan 8.230 nan 0.000 0.442 41 Q N -1.817 117.987 119.800 0.005 0.000 2.049 41 Q HA -0.218 4.122 4.340 0.000 0.000 0.198 41 Q C 2.492 178.471 176.000 -0.035 0.000 0.971 41 Q CA 1.749 57.541 55.803 -0.019 0.000 0.833 41 Q CB -0.512 28.222 28.738 -0.007 0.000 0.896 41 Q HN 0.631 nan 8.270 nan 0.000 0.434 42 c N 0.427 119.009 118.600 -0.031 0.000 2.419 42 c HA -0.006 4.564 4.570 0.000 0.000 0.281 42 c C 2.533 176.577 174.090 -0.077 0.000 1.336 42 c CA 1.021 57.316 56.329 -0.056 0.000 1.770 42 c CB -0.833 41.636 42.510 -0.068 0.000 1.929 42 c HN 0.519 nan 8.230 nan 0.000 0.509 43 A N -0.944 121.834 122.820 -0.069 0.000 2.132 43 A HA 0.433 4.753 4.320 0.000 0.000 0.213 43 A C 2.057 179.602 177.584 -0.064 0.000 1.154 43 A CA 1.418 53.412 52.037 -0.072 0.000 0.753 43 A CB -0.858 18.098 19.000 -0.074 0.000 0.826 43 A HN 1.597 nan 8.150 nan 0.000 0.469 44 G N -1.211 107.550 108.800 -0.064 0.000 2.148 44 G HA2 -0.141 3.819 3.960 0.000 0.000 0.254 44 G HA3 -0.141 3.819 3.960 0.000 0.000 0.254 44 G C 0.400 175.244 174.900 -0.094 0.000 0.981 44 G CA 1.037 46.096 45.100 -0.069 0.000 0.670 44 G HN 1.846 nan 8.290 nan 0.000 0.528 45 V N -4.116 115.736 119.914 -0.104 0.000 3.167 45 V HA 1.002 5.122 4.120 0.000 0.000 0.310 45 V C -0.252 175.756 176.094 -0.143 0.000 1.207 45 V CA 0.009 62.220 62.300 -0.148 0.000 1.059 45 V CB 2.003 33.739 31.823 -0.144 0.000 1.079 45 V HN 1.110 nan 8.190 nan 0.000 0.446 46 T N 0.183 114.634 114.554 -0.173 0.000 2.956 46 T HA 0.675 5.025 4.350 0.000 0.000 0.312 46 T C -1.143 173.464 174.700 -0.155 0.000 1.151 46 T CA -0.246 61.789 62.100 -0.108 0.000 1.024 46 T CB 1.630 70.484 68.868 -0.023 0.000 1.140 46 T HN 0.937 nan 8.240 nan 0.000 0.473 47 V N 3.126 122.913 119.914 -0.211 0.000 2.837 47 V HA 0.812 4.932 4.120 0.000 0.000 0.310 47 V C 0.299 176.442 176.094 0.083 0.000 1.059 47 V CA -0.662 61.428 62.300 -0.351 0.000 1.004 47 V CB 1.806 33.020 31.823 -1.014 0.000 1.045 47 V HN 0.921 nan 8.190 nan 0.000 0.465 48 S N 2.735 118.478 115.700 0.071 0.000 2.775 48 S HA 0.356 4.826 4.470 0.000 0.000 0.277 48 S C -0.735 173.982 174.600 0.196 0.000 1.156 48 S CA -0.771 57.578 58.200 0.247 0.000 1.081 48 S CB 0.562 63.894 63.200 0.219 0.000 1.054 48 S HN 0.770 nan 8.310 nan 0.000 0.482 49 K N 3.819 124.423 120.400 0.340 0.000 2.276 49 K HA 0.414 4.734 4.320 0.000 0.000 0.283 49 K C -0.566 176.089 176.600 0.091 0.000 1.044 49 K CA -0.318 56.086 56.287 0.194 0.000 0.944 49 K CB 0.470 33.125 32.500 0.259 0.000 1.012 49 K HN 0.619 nan 8.250 nan 0.000 0.472 50 R N 2.309 122.847 120.500 0.063 0.000 2.532 50 R HA 0.299 4.639 4.340 0.000 0.000 0.297 50 R C -1.202 175.117 176.300 0.031 0.000 0.984 50 R CA -0.704 55.414 56.100 0.030 0.000 0.884 50 R CB 2.380 32.704 30.300 0.040 0.000 1.182 50 R HN 0.513 nan 8.270 nan 0.000 0.442 51 T N 3.844 118.403 114.554 0.007 0.000 2.807 51 T HA 0.472 4.822 4.350 0.000 0.000 0.279 51 T C -0.508 174.198 174.700 0.009 0.000 0.993 51 T CA -0.645 61.469 62.100 0.022 0.000 0.970 51 T CB 0.995 69.873 68.868 0.018 0.000 0.950 51 T HN 0.202 nan 8.240 nan 0.000 0.441 52 L N 3.738 124.983 121.223 0.036 0.000 2.333 52 L HA 0.487 4.827 4.340 0.000 0.000 0.280 52 L C 0.591 177.474 176.870 0.022 0.000 1.004 52 L CA -0.854 54.007 54.840 0.036 0.000 0.820 52 L CB 1.484 43.591 42.059 0.079 0.000 1.247 52 L HN 0.626 nan 8.230 nan 0.000 0.416 53 N N 1.748 120.454 118.700 0.011 0.000 2.374 53 N HA 0.274 5.014 4.740 0.000 0.000 0.284 53 N C -0.036 175.466 175.510 -0.014 0.000 1.280 53 N CA -0.845 52.207 53.050 0.002 0.000 0.963 53 N CB 0.637 39.126 38.487 0.004 0.000 1.141 53 N HN 0.451 nan 8.380 nan 0.000 0.565 54 R N 1.151 121.642 120.500 -0.015 0.000 2.538 54 R HA -0.091 4.250 4.340 0.000 0.000 0.282 54 R C -0.311 175.979 176.300 -0.016 0.000 1.009 54 R CA 0.224 56.306 56.100 -0.030 0.000 1.063 54 R CB -0.055 30.239 30.300 -0.011 0.000 0.945 54 R HN 0.580 nan 8.270 nan 0.000 0.414 55 N N 1.134 119.792 118.700 -0.070 0.000 2.725 55 N HA -0.159 4.581 4.740 0.000 0.000 0.249 55 N C -0.386 175.224 175.510 0.166 0.000 1.103 55 N CA 1.364 54.449 53.050 0.057 0.000 0.707 55 N CB -1.197 37.397 38.487 0.178 0.000 1.043 55 N HN 0.791 nan 8.380 nan 0.000 0.553 56 G N -0.048 108.771 108.800 0.032 0.000 2.444 56 G HA2 0.515 4.475 3.960 0.000 0.000 0.268 56 G HA3 0.515 4.475 3.960 0.000 0.000 0.268 56 G C -0.261 174.811 174.900 0.287 0.000 1.203 56 G CA -0.365 44.811 45.100 0.126 0.000 0.835 56 G HN 0.214 nan 8.290 nan 0.000 0.543 57 L N 1.579 122.972 121.223 0.283 0.000 2.446 57 L HA 0.377 4.717 4.340 0.000 0.000 0.268 57 L C -0.433 176.605 176.870 0.281 0.000 0.975 57 L CA -0.832 54.213 54.840 0.341 0.000 0.848 57 L CB 1.528 43.749 42.059 0.269 0.000 1.225 57 L HN 0.734 nan 8.230 nan 0.000 0.410 58 H N 5.679 124.855 119.070 0.176 0.000 2.846 58 H HA 0.388 4.944 4.556 0.000 0.000 0.278 58 H C -0.304 175.092 175.328 0.114 0.000 1.117 58 H CA -0.886 55.231 56.048 0.115 0.000 1.406 58 H CB 0.615 30.419 29.762 0.070 0.000 1.445 58 H HN 0.663 nan 8.280 nan 0.000 0.469 59 L N 6.732 128.117 121.223 0.271 0.000 2.529 59 L HA -0.024 4.316 4.340 0.000 0.000 0.287 59 L C -1.867 175.024 176.870 0.035 0.000 1.241 59 L CA -1.613 53.314 54.840 0.145 0.000 0.857 59 L CB -0.136 42.015 42.059 0.154 0.000 1.113 59 L HN 0.591 nan 8.230 nan 0.000 0.504 60 P HA -0.022 nan 4.420 nan 0.000 0.264 60 P C -0.756 176.475 177.300 -0.115 0.000 1.179 60 P CA 0.379 63.447 63.100 -0.054 0.000 0.763 60 P CB 0.658 32.380 31.700 0.036 0.000 0.806 61 S N 1.381 116.934 115.700 -0.245 0.000 2.627 61 S HA 0.738 5.208 4.470 0.000 0.000 0.268 61 S C -1.601 173.011 174.600 0.020 0.000 1.130 61 S CA -0.861 57.168 58.200 -0.286 0.000 0.819 61 S CB 0.970 63.641 63.200 -0.882 0.000 1.100 61 S HN 0.497 nan 8.310 nan 0.000 0.465 62 Y N -1.640 118.600 120.300 -0.100 0.000 2.689 62 Y HA 0.920 5.470 4.550 0.000 0.000 0.333 62 Y C -0.956 174.873 175.900 -0.118 0.000 1.190 62 Y CA -1.094 56.963 58.100 -0.072 0.000 1.063 62 Y CB 1.098 39.483 38.460 -0.125 0.000 1.294 62 Y HN 0.853 nan 8.280 nan 0.000 0.466 63 S N 1.106 116.740 115.700 -0.110 0.000 2.543 63 S HA 0.334 4.804 4.470 0.000 0.000 0.271 63 S C -2.738 171.543 174.600 -0.533 0.000 1.148 63 S CA -1.204 56.728 58.200 -0.446 0.000 0.914 63 S CB 2.376 65.116 63.200 -0.767 0.000 1.096 63 S HN 0.648 nan 8.310 nan 0.000 0.471 64 P HA -0.033 nan 4.420 nan 0.000 0.249 64 P C -0.771 176.420 177.300 -0.182 0.000 1.227 64 P CA 0.791 63.732 63.100 -0.265 0.000 0.753 64 P CB -0.754 30.889 31.700 -0.095 0.000 0.966 65 Y N -3.100 117.184 120.300 -0.026 0.000 2.571 65 Y HA 0.707 5.257 4.550 0.000 0.000 0.341 65 Y C -2.951 172.896 175.900 -0.088 0.000 1.076 65 Y CA -3.659 54.408 58.100 -0.054 0.000 1.029 65 Y CB 0.335 38.766 38.460 -0.048 0.000 1.308 65 Y HN -0.331 nan 8.280 nan 0.000 0.461 66 P HA 0.127 nan 4.420 nan 0.000 0.272 66 P C -1.381 175.916 177.300 -0.005 0.000 1.223 66 P CA -0.030 63.012 63.100 -0.097 0.000 0.784 66 P CB 1.455 33.066 31.700 -0.148 0.000 0.923 67 Q N 1.321 121.049 119.800 -0.119 0.000 2.321 67 Q HA 0.533 4.873 4.340 0.000 0.000 0.270 67 Q C -0.655 175.299 176.000 -0.076 0.000 1.032 67 Q CA -0.511 55.259 55.803 -0.056 0.000 0.784 67 Q CB 2.539 31.235 28.738 -0.069 0.000 1.264 67 Q HN 0.447 nan 8.270 nan 0.000 0.448 68 M N 4.898 124.510 119.600 0.019 0.000 2.036 68 M HA 0.448 4.928 4.480 0.000 0.000 0.337 68 M C -1.523 174.876 176.300 0.164 0.000 1.012 68 M CA -0.371 54.981 55.300 0.086 0.000 0.962 68 M CB 0.455 33.158 32.600 0.171 0.000 1.423 68 M HN 0.585 nan 8.290 nan 0.000 0.405 69 I N 4.716 125.330 120.570 0.073 0.000 2.577 69 I HA 0.440 4.610 4.170 0.000 0.000 0.300 69 I C -0.428 175.740 176.117 0.085 0.000 0.990 69 I CA -0.744 60.603 61.300 0.078 0.000 1.283 69 I CB 1.752 39.733 38.000 -0.031 0.000 1.411 69 I HN 0.669 nan 8.210 nan 0.000 0.515 70 I N 5.288 125.924 120.570 0.109 0.000 2.468 70 I HA 0.309 4.479 4.170 0.000 0.000 0.285 70 I C -0.907 175.238 176.117 0.046 0.000 1.039 70 I CA -0.712 60.617 61.300 0.047 0.000 1.074 70 I CB 1.537 39.546 38.000 0.015 0.000 1.228 70 I HN 0.188 nan 8.210 nan 0.000 0.436 71 V N 8.158 128.096 119.914 0.040 0.000 2.387 71 V HA 0.035 4.155 4.120 0.000 0.000 0.260 71 V C 1.085 177.222 176.094 0.071 0.000 1.054 71 V CA -0.103 62.251 62.300 0.090 0.000 0.967 71 V CB 0.909 32.849 31.823 0.196 0.000 1.036 71 V HN 0.708 nan 8.190 nan 0.000 0.481 72 V N 1.868 121.835 119.914 0.088 0.000 3.647 72 V HA 0.371 4.491 4.120 0.000 0.000 0.279 72 V C 0.254 176.400 176.094 0.087 0.000 1.314 72 V CA 0.481 62.828 62.300 0.079 0.000 1.125 72 V CB -0.441 31.467 31.823 0.142 0.000 0.907 72 V HN 0.903 nan 8.190 nan 0.000 0.434 73 Q N -0.532 119.328 119.800 0.100 0.000 2.617 73 Q HA 0.502 4.842 4.340 0.000 0.000 0.270 73 Q C -0.178 175.881 176.000 0.099 0.000 0.967 73 Q CA 0.090 55.946 55.803 0.088 0.000 0.887 73 Q CB 1.537 30.326 28.738 0.083 0.000 1.516 73 Q HN 1.183 nan 8.270 nan 0.000 0.395 74 G N 2.147 110.985 108.800 0.062 0.000 2.796 74 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 74 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 74 G C -1.141 173.769 174.900 0.016 0.000 1.381 74 G CA 0.142 45.263 45.100 0.035 0.000 0.867 74 G HN 0.885 nan 8.290 nan 0.000 0.552 75 K N -1.026 119.318 120.400 -0.093 0.000 2.469 75 K HA 0.915 5.235 4.320 0.000 0.000 0.268 75 K C 0.167 176.420 176.600 -0.579 0.000 1.027 75 K CA -0.442 55.662 56.287 -0.305 0.000 0.893 75 K CB 1.912 34.278 32.500 -0.223 0.000 1.460 75 K HN 2.394 nan 8.250 nan 0.000 0.449 76 G N -0.599 107.517 108.800 -1.139 0.000 2.341 76 G HA2 0.525 4.486 3.960 0.000 0.000 0.299 76 G HA3 0.525 4.486 3.960 0.000 0.000 0.299 76 G C -1.908 172.568 174.900 -0.706 0.000 1.274 76 G CA -0.466 44.095 45.100 -0.897 0.000 0.853 76 G HN 0.781 nan 8.290 nan 0.000 0.493 77 A N -0.797 122.024 122.820 0.002 0.000 2.354 77 A HA 0.913 5.233 4.320 0.000 0.000 0.321 77 A C -0.875 176.841 177.584 0.220 0.000 1.125 77 A CA -0.719 51.449 52.037 0.218 0.000 0.799 77 A CB 1.529 20.712 19.000 0.305 0.000 1.293 77 A HN 1.744 nan 8.150 nan 0.000 0.452 78 I N 0.643 121.137 120.570 -0.127 0.000 2.627 78 I HA 0.606 4.776 4.170 0.000 0.000 0.288 78 I C -0.390 175.300 176.117 -0.711 0.000 1.202 78 I CA -0.210 60.806 61.300 -0.473 0.000 1.050 78 I CB 1.751 39.624 38.000 -0.212 0.000 1.264 78 I HN 0.822 nan 8.210 nan 0.000 0.429 79 G N 6.489 114.491 108.800 -1.330 0.000 2.609 79 G HA2 0.627 4.587 3.960 0.000 0.000 0.308 79 G HA3 0.627 4.587 3.960 0.000 0.000 0.308 79 G C -1.380 173.229 174.900 -0.485 0.000 1.369 79 G CA -0.332 44.352 45.100 -0.693 0.000 0.958 79 G HN 0.391 nan 8.290 nan 0.000 0.499 80 F N 0.912 120.772 119.950 -0.151 0.000 2.380 80 F HA 0.615 5.142 4.527 0.000 0.000 0.319 80 F C 0.897 176.633 175.800 -0.107 0.000 1.113 80 F CA -0.785 57.074 58.000 -0.234 0.000 1.056 80 F CB 2.175 40.784 39.000 -0.652 0.000 1.289 80 F HN 0.501 nan 8.300 nan 0.000 0.515 81 A N 1.632 124.452 122.820 -0.001 0.000 3.201 81 A HA 0.464 4.784 4.320 0.000 0.000 0.312 81 A C -0.918 176.662 177.584 -0.007 0.000 1.011 81 A CA -0.437 51.630 52.037 0.050 0.000 0.987 81 A CB -1.238 17.793 19.000 0.052 0.000 1.060 81 A HN 0.468 nan 8.150 nan 0.000 0.505 82 F N 2.220 122.239 119.950 0.115 0.000 2.608 82 F HA 0.199 4.726 4.527 0.000 0.000 0.380 82 F C -1.340 174.470 175.800 0.017 0.000 1.083 82 F CA -0.980 57.045 58.000 0.041 0.000 1.266 82 F CB 0.342 39.344 39.000 0.004 0.000 1.076 82 F HN 0.318 nan 8.300 nan 0.000 0.574 83 P HA 0.167 nan 4.420 nan 0.000 0.276 83 P C 0.101 177.447 177.300 0.076 0.000 1.230 83 P CA -0.047 63.104 63.100 0.084 0.000 0.776 83 P CB 1.153 32.876 31.700 0.038 0.000 0.888 84 G N 1.863 110.691 108.800 0.046 0.000 2.367 84 G HA2 -0.184 3.776 3.960 0.000 0.000 0.295 84 G HA3 -0.184 3.776 3.960 0.000 0.000 0.295 84 G C -0.145 174.769 174.900 0.024 0.000 1.019 84 G CA -0.323 44.792 45.100 0.025 0.000 1.224 84 G HN 0.724 nan 8.290 nan 0.000 0.510 85 c N 1.319 119.942 118.600 0.039 0.000 2.889 85 c HA 0.733 5.303 4.570 0.000 0.000 0.307 85 c C -1.814 172.285 174.090 0.015 0.000 1.251 85 c CA -1.245 55.100 56.329 0.027 0.000 1.593 85 c CB 2.278 44.833 42.510 0.075 0.000 2.104 85 c HN 0.606 nan 8.230 nan 0.000 0.476 86 P HA 0.132 nan 4.420 nan 0.000 0.268 86 P C -0.796 176.496 177.300 -0.014 0.000 1.282 86 P CA 0.589 63.674 63.100 -0.026 0.000 0.880 86 P CB 0.001 31.678 31.700 -0.040 0.000 0.971 87 E N 2.953 123.141 120.200 -0.020 0.000 2.121 87 E HA 0.393 4.743 4.350 0.000 0.000 0.255 87 E C -0.225 176.320 176.600 -0.092 0.000 0.906 87 E CA -0.693 55.702 56.400 -0.009 0.000 0.745 87 E CB 0.810 30.534 29.700 0.041 0.000 1.155 87 E HN 0.397 nan 8.360 nan 0.000 0.424 88 T N -0.135 114.324 114.554 -0.160 0.000 2.570 88 T HA 0.712 5.062 4.350 0.000 0.000 0.239 88 T C -0.423 174.098 174.700 -0.299 0.000 0.829 88 T CA -0.506 61.385 62.100 -0.349 0.000 1.264 88 T CB 0.471 69.086 68.868 -0.422 0.000 1.546 88 T HN 0.473 nan 8.240 nan 0.000 0.465 109 D N 0.738 120.950 120.400 -0.315 0.000 2.977 109 D HA 0.412 5.052 4.640 0.000 0.000 0.220 109 D C -1.222 175.218 176.300 0.233 0.000 1.267 109 D CA -0.164 53.838 54.000 0.003 0.000 0.884 109 D CB 1.932 42.750 40.800 0.031 0.000 1.667 109 D HN 0.505 nan 8.370 nan 0.000 0.536 110 S N 2.303 118.232 115.700 0.381 0.000 2.713 110 S HA 0.976 5.446 4.470 0.000 0.000 0.283 110 S C -0.186 174.524 174.600 0.182 0.000 1.161 110 S CA -0.086 58.310 58.200 0.327 0.000 0.999 110 S CB 1.693 64.984 63.200 0.152 0.000 1.039 110 S HN 0.889 nan 8.310 nan 0.000 0.548 111 H N -2.329 116.840 119.070 0.164 0.000 2.826 111 H HA 0.384 4.940 4.556 0.000 0.000 0.255 111 H C -1.716 173.699 175.328 0.145 0.000 1.441 111 H CA -1.042 55.089 56.048 0.139 0.000 1.108 111 H CB -0.176 29.675 29.762 0.148 0.000 1.754 111 H HN 0.628 nan 8.280 nan 0.000 0.500 112 Q N 0.436 120.520 119.800 0.473 0.000 2.215 112 Q HA 0.262 4.602 4.340 0.000 0.000 0.256 112 Q C -0.488 175.778 176.000 0.443 0.000 0.972 112 Q CA -1.322 54.693 55.803 0.353 0.000 0.889 112 Q CB 1.964 30.887 28.738 0.310 0.000 1.281 112 Q HN 0.547 nan 8.270 nan 0.000 0.456 113 K N 1.893 122.450 120.400 0.263 0.000 2.476 113 K HA -0.120 4.200 4.320 0.000 0.000 0.273 113 K C -0.403 176.304 176.600 0.177 0.000 1.056 113 K CA 0.242 56.650 56.287 0.202 0.000 1.150 113 K CB 0.295 32.863 32.500 0.113 0.000 0.838 113 K HN 0.450 nan 8.250 nan 0.000 0.486 114 I N 6.252 126.897 120.570 0.125 0.000 2.191 114 I HA 0.076 4.247 4.170 0.000 0.000 0.289 114 I C 0.140 176.050 176.117 -0.346 0.000 1.141 114 I CA -0.426 60.850 61.300 -0.040 0.000 1.430 114 I CB -0.537 37.492 38.000 0.049 0.000 1.497 114 I HN 0.525 nan 8.210 nan 0.000 0.636 115 R N 3.197 123.576 120.500 -0.201 0.000 2.697 115 R HA 0.057 4.397 4.340 0.000 0.000 0.265 115 R C -0.018 176.121 176.300 -0.267 0.000 1.009 115 R CA 0.531 56.509 56.100 -0.205 0.000 1.099 115 R CB 0.043 30.300 30.300 -0.072 0.000 0.965 115 R HN 0.301 nan 8.270 nan 0.000 0.428 116 H N 2.910 122.073 119.070 0.155 0.000 2.505 116 H HA 0.242 4.798 4.556 0.000 0.000 0.338 116 H C -0.539 174.926 175.328 0.229 0.000 1.057 116 H CA -0.824 55.294 56.048 0.115 0.000 1.202 116 H CB 0.877 30.667 29.762 0.047 0.000 1.466 116 H HN 0.473 nan 8.280 nan 0.000 0.499 117 F N 1.239 121.337 119.950 0.247 0.000 2.432 117 F HA 0.576 5.103 4.527 0.000 0.000 0.329 117 F C -0.188 175.686 175.800 0.124 0.000 1.076 117 F CA -0.851 57.277 58.000 0.212 0.000 1.018 117 F CB 0.986 40.095 39.000 0.182 0.000 1.201 117 F HN 0.224 nan 8.300 nan 0.000 0.489 118 N N 0.165 118.981 118.700 0.192 0.000 2.629 118 N HA 0.208 4.948 4.740 0.000 0.000 0.279 118 N C -1.447 174.139 175.510 0.127 0.000 1.344 118 N CA -0.878 52.215 53.050 0.072 0.000 0.789 118 N CB 1.701 40.200 38.487 0.021 0.000 1.508 118 N HN 0.724 nan 8.380 nan 0.000 0.516 119 E N -0.071 120.174 120.200 0.076 0.000 2.529 119 E HA 0.185 4.535 4.350 0.000 0.000 0.259 119 E C 0.792 177.413 176.600 0.035 0.000 0.966 119 E CA 0.951 57.391 56.400 0.067 0.000 0.937 119 E CB 0.095 29.822 29.700 0.045 0.000 0.923 119 E HN 0.842 nan 8.360 nan 0.000 0.468 120 G N 3.160 111.964 108.800 0.007 0.000 2.225 120 G HA2 -0.272 3.689 3.960 0.000 0.000 0.254 120 G HA3 -0.272 3.689 3.960 0.000 0.000 0.254 120 G C -0.207 174.669 174.900 -0.040 0.000 0.988 120 G CA 0.121 45.190 45.100 -0.052 0.000 0.625 120 G HN 0.600 nan 8.290 nan 0.000 0.527 121 D N 0.186 120.595 120.400 0.015 0.000 2.389 121 D HA 0.467 5.107 4.640 0.000 0.000 0.247 121 D C 0.266 176.579 176.300 0.022 0.000 1.128 121 D CA 0.211 54.218 54.000 0.012 0.000 0.884 121 D CB 1.732 42.590 40.800 0.097 0.000 1.194 121 D HN 0.169 nan 8.370 nan 0.000 0.441 122 V N 4.073 123.993 119.914 0.011 0.000 2.334 122 V HA 0.272 4.392 4.120 0.000 0.000 0.281 122 V C 0.272 176.416 176.094 0.083 0.000 1.016 122 V CA -0.643 61.667 62.300 0.017 0.000 0.832 122 V CB 0.765 32.573 31.823 -0.026 0.000 0.999 122 V HN 0.396 nan 8.190 nan 0.000 0.439 123 L N 4.837 126.100 121.223 0.068 0.000 2.448 123 L HA 0.725 5.065 4.340 0.000 0.000 0.258 123 L C -0.578 176.316 176.870 0.039 0.000 1.104 123 L CA -0.755 54.134 54.840 0.082 0.000 0.800 123 L CB 1.702 43.761 42.059 0.000 0.000 1.241 123 L HN 0.323 nan 8.230 nan 0.000 0.472 124 V N 2.031 121.960 119.914 0.024 0.000 2.655 124 V HA 0.317 4.437 4.120 0.000 0.000 0.301 124 V C -0.675 175.338 176.094 -0.135 0.000 1.082 124 V CA -0.453 61.799 62.300 -0.079 0.000 0.899 124 V CB 1.985 33.777 31.823 -0.052 0.000 1.014 124 V HN 0.353 nan 8.190 nan 0.000 0.429 125 I N 5.847 126.266 120.570 -0.251 0.000 2.312 125 I HA 0.416 4.586 4.170 0.000 0.000 0.290 125 I C -2.436 173.449 176.117 -0.387 0.000 1.008 125 I CA -2.659 58.488 61.300 -0.255 0.000 1.226 125 I CB 1.464 39.197 38.000 -0.444 0.000 1.371 125 I HN 0.338 nan 8.210 nan 0.000 0.468 126 P HA 0.188 nan 4.420 nan 0.000 0.271 126 P C -2.461 174.754 177.300 -0.142 0.000 1.216 126 P CA -1.106 61.843 63.100 -0.253 0.000 0.776 126 P CB -0.024 31.744 31.700 0.113 0.000 0.881 127 P HA 0.002 nan 4.420 nan 0.000 0.262 127 P C 0.973 178.229 177.300 -0.073 0.000 1.182 127 P CA 1.342 64.394 63.100 -0.080 0.000 0.761 127 P CB 0.021 31.705 31.700 -0.027 0.000 0.795 128 G N 1.754 110.504 108.800 -0.082 0.000 2.187 128 G HA2 -0.230 3.731 3.960 0.000 0.000 0.261 128 G HA3 -0.230 3.731 3.960 0.000 0.000 0.261 128 G C 0.060 174.830 174.900 -0.216 0.000 1.000 128 G CA -0.048 44.992 45.100 -0.100 0.000 0.718 128 G HN 0.509 nan 8.290 nan 0.000 0.519 129 V N 1.396 121.246 119.914 -0.106 0.000 2.370 129 V HA 0.416 4.536 4.120 0.000 0.000 0.279 129 V C -1.592 174.482 176.094 -0.033 0.000 1.029 129 V CA -1.771 60.443 62.300 -0.145 0.000 0.870 129 V CB 1.697 33.394 31.823 -0.210 0.000 0.984 129 V HN 0.070 nan 8.190 nan 0.000 0.451 130 P HA 0.241 nan 4.420 nan 0.000 0.268 130 P C -1.327 176.032 177.300 0.099 0.000 1.205 130 P CA 0.252 63.411 63.100 0.098 0.000 0.771 130 P CB 0.190 31.919 31.700 0.048 0.000 0.858 131 Y N 1.442 121.647 120.300 -0.159 0.000 2.592 131 Y HA 0.743 5.293 4.550 0.000 0.000 0.334 131 Y C -1.926 173.865 175.900 -0.182 0.000 1.136 131 Y CA -1.541 56.348 58.100 -0.352 0.000 1.042 131 Y CB 0.886 38.906 38.460 -0.733 0.000 1.325 131 Y HN 0.501 nan 8.280 nan 0.000 0.457 132 W N 1.611 122.664 121.300 -0.411 0.000 2.962 132 W HA 0.825 5.486 4.660 0.000 0.000 0.341 132 W C -1.822 174.607 176.519 -0.150 0.000 1.155 132 W CA -0.795 56.330 57.345 -0.366 0.000 1.165 132 W CB 1.403 30.753 29.460 -0.183 0.000 1.435 132 W HN 0.975 nan 8.180 nan 0.000 0.546 133 T N -0.445 114.211 114.554 0.171 0.000 2.903 133 T HA 0.603 4.953 4.350 0.000 0.000 0.299 133 T C -2.005 172.999 174.700 0.506 0.000 1.093 133 T CA -0.548 61.687 62.100 0.226 0.000 1.002 133 T CB 2.783 71.758 68.868 0.180 0.000 1.127 133 T HN 0.563 nan 8.240 nan 0.000 0.488 134 Y N 1.868 122.381 120.300 0.355 0.000 2.396 134 Y HA 0.503 5.053 4.550 0.000 0.000 0.332 134 Y C -0.850 175.185 175.900 0.224 0.000 1.034 134 Y CA -1.342 56.942 58.100 0.307 0.000 1.057 134 Y CB 1.731 40.409 38.460 0.363 0.000 1.220 134 Y HN 0.832 nan 8.280 nan 0.000 0.440 135 N N 3.394 121.846 118.700 -0.414 0.000 2.416 135 N HA 0.025 4.765 4.740 0.000 0.000 0.265 135 N C 0.701 175.761 175.510 -0.749 0.000 1.195 135 N CA 0.985 53.789 53.050 -0.409 0.000 0.943 135 N CB 1.235 39.586 38.487 -0.227 0.000 1.115 135 N HN 0.895 nan 8.380 nan 0.000 0.481 136 T N -0.171 114.120 114.554 -0.439 0.000 3.065 136 T HA 0.215 4.566 4.350 0.000 0.000 0.252 136 T C 1.022 175.613 174.700 -0.183 0.000 1.099 136 T CA -0.114 61.810 62.100 -0.293 0.000 1.063 136 T CB 0.224 68.998 68.868 -0.156 0.000 0.948 136 T HN 0.323 nan 8.240 nan 0.000 0.506 137 G N 0.293 108.990 108.800 -0.171 0.000 2.568 137 G HA2 0.428 4.388 3.960 0.000 0.000 0.293 137 G HA3 0.428 4.388 3.960 0.000 0.000 0.293 137 G C -0.130 174.723 174.900 -0.078 0.000 1.347 137 G CA -0.421 44.617 45.100 -0.103 0.000 1.039 137 G HN 0.115 nan 8.290 nan 0.000 0.523 138 D N -0.652 119.720 120.400 -0.047 0.000 2.301 138 D HA 0.030 4.670 4.640 0.000 0.000 0.206 138 D C 0.885 177.172 176.300 -0.022 0.000 0.979 138 D CA 0.576 54.558 54.000 -0.029 0.000 0.874 138 D CB 0.471 41.260 40.800 -0.018 0.000 0.968 138 D HN 0.688 nan 8.370 nan 0.000 0.510 139 E N 2.246 122.434 120.200 -0.019 0.000 2.283 139 E HA 0.378 4.728 4.350 0.000 0.000 0.271 139 E C -2.540 174.057 176.600 -0.005 0.000 1.031 139 E CA -2.023 54.374 56.400 -0.005 0.000 0.868 139 E CB 0.987 30.689 29.700 0.004 0.000 1.094 139 E HN -0.140 nan 8.360 nan 0.000 0.401 140 P HA 0.023 nan 4.420 nan 0.000 0.275 140 P C -0.447 176.879 177.300 0.043 0.000 1.228 140 P CA -0.415 62.696 63.100 0.019 0.000 0.786 140 P CB 0.970 32.683 31.700 0.022 0.000 0.927 141 V N 3.239 123.192 119.914 0.065 0.000 2.432 141 V HA 0.147 4.267 4.120 0.000 0.000 0.275 141 V C 0.536 176.695 176.094 0.108 0.000 1.043 141 V CA -0.356 62.015 62.300 0.120 0.000 0.925 141 V CB 1.523 33.472 31.823 0.210 0.000 0.985 141 V HN 0.265 nan 8.190 nan 0.000 0.466 142 V N 4.942 124.924 119.914 0.112 0.000 2.276 142 V HA 0.573 4.693 4.120 0.000 0.000 0.268 142 V C 0.487 176.643 176.094 0.103 0.000 1.032 142 V CA -0.520 61.841 62.300 0.102 0.000 0.810 142 V CB 1.015 32.904 31.823 0.111 0.000 1.060 142 V HN 0.932 nan 8.190 nan 0.000 0.446 143 A N 5.763 128.632 122.820 0.080 0.000 2.309 143 A HA 0.801 5.121 4.320 0.000 0.000 0.298 143 A C -0.302 177.303 177.584 0.035 0.000 1.165 143 A CA -0.386 51.683 52.037 0.054 0.000 0.821 143 A CB 0.438 19.444 19.000 0.010 0.000 1.102 143 A HN 0.551 nan 8.150 nan 0.000 0.500 144 I N 2.703 123.283 120.570 0.017 0.000 2.330 144 I HA 0.236 4.407 4.170 0.000 0.000 0.286 144 I C 0.821 176.906 176.117 -0.053 0.000 1.025 144 I CA 0.174 61.417 61.300 -0.094 0.000 1.197 144 I CB 0.467 38.301 38.000 -0.277 0.000 1.358 144 I HN 0.617 nan 8.210 nan 0.000 0.467 145 S N 6.832 122.480 115.700 -0.086 0.000 2.645 145 S HA 0.603 5.073 4.470 0.000 0.000 0.266 145 S C -0.523 173.906 174.600 -0.287 0.000 1.258 145 S CA -0.483 57.671 58.200 -0.077 0.000 0.990 145 S CB 1.071 64.276 63.200 0.008 0.000 0.967 145 S HN 0.517 nan 8.310 nan 0.000 0.556 146 L N 4.210 125.300 121.223 -0.221 0.000 2.427 146 L HA 0.445 4.785 4.340 0.000 0.000 0.264 146 L C -1.502 175.275 176.870 -0.155 0.000 0.989 146 L CA -0.409 54.219 54.840 -0.354 0.000 0.865 146 L CB 0.952 42.799 42.059 -0.354 0.000 1.209 146 L HN 0.707 nan 8.230 nan 0.000 0.430 147 L N 4.522 125.641 121.223 -0.174 0.000 2.385 147 L HA 0.177 4.517 4.340 0.000 0.000 0.285 147 L C 0.259 176.951 176.870 -0.297 0.000 1.125 147 L CA -0.258 54.458 54.840 -0.207 0.000 0.890 147 L CB 0.375 42.273 42.059 -0.268 0.000 1.251 147 L HN 0.527 nan 8.230 nan 0.000 0.445 148 D N 1.703 121.993 120.400 -0.184 0.000 2.688 148 D HA -0.018 4.622 4.640 0.000 0.000 0.228 148 D C 1.635 177.817 176.300 -0.198 0.000 1.116 148 D CA -0.091 53.831 54.000 -0.130 0.000 1.023 148 D CB 0.600 41.400 40.800 -0.001 0.000 1.100 148 D HN 0.593 nan 8.370 nan 0.000 0.487 149 T N -1.830 112.485 114.554 -0.399 0.000 2.929 149 T HA -0.199 4.151 4.350 0.000 0.000 0.271 149 T C 1.636 176.263 174.700 -0.122 0.000 1.085 149 T CA 1.113 62.966 62.100 -0.410 0.000 1.125 149 T CB -0.340 68.253 68.868 -0.459 0.000 0.874 149 T HN 0.210 nan 8.240 nan 0.000 0.494 150 S N 0.878 116.530 115.700 -0.080 0.000 2.710 150 S HA 0.135 4.605 4.470 0.000 0.000 0.224 150 S C 0.575 175.205 174.600 0.051 0.000 0.948 150 S CA -0.765 57.426 58.200 -0.014 0.000 0.949 150 S CB -0.735 62.452 63.200 -0.022 0.000 0.778 150 S HN 0.529 nan 8.310 nan 0.000 0.498 151 N N 1.706 120.436 118.700 0.050 0.000 2.497 151 N HA 0.064 4.804 4.740 0.000 0.000 0.271 151 N C 0.859 176.398 175.510 0.048 0.000 1.142 151 N CA -0.382 52.708 53.050 0.066 0.000 0.965 151 N CB 0.457 38.940 38.487 -0.007 0.000 1.077 151 N HN 0.317 nan 8.380 nan 0.000 0.462 152 F N 3.261 123.243 119.950 0.054 0.000 2.287 152 F HA -0.067 4.460 4.527 0.000 0.000 0.301 152 F C 1.481 177.317 175.800 0.060 0.000 1.069 152 F CA 0.608 58.633 58.000 0.043 0.000 1.372 152 F CB -0.662 38.354 39.000 0.027 0.000 1.056 152 F HN 0.394 nan 8.300 nan 0.000 0.523 153 N N 0.731 119.121 118.700 -0.516 0.000 2.381 153 N HA -0.159 4.581 4.740 0.000 0.000 0.182 153 N C 0.061 175.526 175.510 -0.075 0.000 1.025 153 N CA 0.799 53.669 53.050 -0.300 0.000 0.888 153 N CB -0.577 37.722 38.487 -0.314 0.000 0.965 153 N HN 0.354 nan 8.380 nan 0.000 0.438 154 N N 1.504 120.195 118.700 -0.015 0.000 2.408 154 N HA 0.056 4.796 4.740 0.000 0.000 0.257 154 N C -0.173 175.374 175.510 0.062 0.000 1.064 154 N CA 0.147 53.232 53.050 0.059 0.000 0.952 154 N CB 0.591 39.160 38.487 0.137 0.000 1.093 154 N HN 0.013 nan 8.380 nan 0.000 0.490 155 Q N 3.225 123.057 119.800 0.054 0.000 2.175 155 Q HA 0.252 4.592 4.340 0.000 0.000 0.225 155 Q C 0.542 176.574 176.000 0.054 0.000 0.837 155 Q CA -0.049 55.786 55.803 0.054 0.000 1.032 155 Q CB 0.730 29.495 28.738 0.046 0.000 1.137 155 Q HN 0.628 nan 8.270 nan 0.000 0.483 156 L N 0.194 121.457 121.223 0.067 0.000 2.416 156 L HA 0.195 4.535 4.340 0.000 0.000 0.188 156 L C 0.051 176.956 176.870 0.058 0.000 1.145 156 L CA 0.532 55.414 54.840 0.071 0.000 0.826 156 L CB 0.359 42.478 42.059 0.099 0.000 1.064 156 L HN 0.238 nan 8.230 nan 0.000 0.490 157 D N -3.522 116.917 120.400 0.064 0.000 2.940 157 D HA -0.044 4.596 4.640 0.000 0.000 0.304 157 D C -0.430 175.886 176.300 0.027 0.000 1.255 157 D CA -0.599 53.422 54.000 0.035 0.000 0.734 157 D CB 0.490 41.304 40.800 0.023 0.000 1.261 157 D HN -0.239 nan 8.370 nan 0.000 0.436 158 Q N -0.475 119.318 119.800 -0.011 0.000 2.491 158 Q HA 0.252 4.592 4.340 0.000 0.000 0.214 158 Q C -0.480 175.482 176.000 -0.063 0.000 0.970 158 Q CA 0.418 56.191 55.803 -0.050 0.000 0.960 158 Q CB -0.590 28.111 28.738 -0.062 0.000 0.996 158 Q HN 0.314 nan 8.270 nan 0.000 0.524 159 N N 2.347 121.033 118.700 -0.023 0.000 2.406 159 N HA 0.128 4.868 4.740 0.000 0.000 0.251 159 N C -2.533 172.964 175.510 -0.021 0.000 1.069 159 N CA -1.485 51.547 53.050 -0.031 0.000 0.947 159 N CB 0.829 39.310 38.487 -0.009 0.000 1.111 159 N HN 0.063 nan 8.380 nan 0.000 0.497 160 P HA 0.017 nan 4.420 nan 0.000 0.264 160 P C -0.921 176.329 177.300 -0.083 0.000 1.193 160 P CA 0.419 63.411 63.100 -0.181 0.000 0.763 160 P CB 0.827 32.146 31.700 -0.635 0.000 0.810 161 R N 1.642 122.230 120.500 0.146 0.000 2.744 161 R HA 0.702 5.042 4.340 0.000 0.000 0.279 161 R C -1.070 175.231 176.300 0.001 0.000 0.977 161 R CA -1.120 54.986 56.100 0.011 0.000 0.906 161 R CB 2.296 32.641 30.300 0.074 0.000 1.197 161 R HN 0.185 nan 8.270 nan 0.000 0.463 162 V N 3.027 122.873 119.914 -0.113 0.000 2.524 162 V HA 0.398 4.518 4.120 0.000 0.000 0.297 162 V C -1.296 174.610 176.094 -0.312 0.000 1.035 162 V CA -0.767 61.452 62.300 -0.135 0.000 0.867 162 V CB 1.295 33.100 31.823 -0.030 0.000 1.004 162 V HN 0.551 nan 8.190 nan 0.000 0.426 163 F N 4.410 123.988 119.950 -0.619 0.000 2.371 163 F HA 0.573 5.101 4.527 0.000 0.000 0.363 163 F C 0.038 175.499 175.800 -0.564 0.000 1.122 163 F CA -0.904 56.721 58.000 -0.625 0.000 1.129 163 F CB 0.489 38.810 39.000 -1.132 0.000 1.173 163 F HN 0.366 nan 8.300 nan 0.000 0.489 164 Y N 2.986 123.262 120.300 -0.040 0.000 2.310 164 Y HA 0.297 4.847 4.550 0.000 0.000 0.326 164 Y C 1.051 177.002 175.900 0.084 0.000 1.151 164 Y CA -0.416 57.690 58.100 0.010 0.000 1.195 164 Y CB 1.120 39.584 38.460 0.008 0.000 1.210 164 Y HN 0.473 nan 8.280 nan 0.000 0.483 165 L N 2.561 123.933 121.223 0.247 0.000 2.607 165 L HA 0.429 4.769 4.340 0.000 0.000 0.228 165 L C 0.391 177.362 176.870 0.169 0.000 1.123 165 L CA 0.106 55.074 54.840 0.213 0.000 0.890 165 L CB -0.206 41.958 42.059 0.174 0.000 1.103 165 L HN 0.688 nan 8.230 nan 0.000 0.468 166 A N -1.145 121.779 122.820 0.172 0.000 2.601 166 A HA 0.655 4.975 4.320 0.000 0.000 0.291 166 A C 0.004 177.625 177.584 0.061 0.000 1.075 166 A CA -0.008 52.091 52.037 0.103 0.000 0.671 166 A CB 0.542 19.579 19.000 0.062 0.000 1.277 166 A HN 0.204 nan 8.150 nan 0.000 0.417 167 G N 0.332 109.147 108.800 0.025 0.000 2.806 167 G HA2 -0.050 3.910 3.960 0.000 0.000 0.236 167 G HA3 -0.050 3.910 3.960 0.000 0.000 0.236 167 G C -0.604 174.271 174.900 -0.041 0.000 1.387 167 G CA 0.091 45.180 45.100 -0.019 0.000 0.884 167 G HN 1.439 nan 8.290 nan 0.000 0.560 168 N N 2.292 120.951 118.700 -0.069 0.000 2.707 168 N HA 0.522 5.262 4.740 0.000 0.000 0.235 168 N C -2.098 173.333 175.510 -0.132 0.000 1.028 168 N CA -0.927 52.078 53.050 -0.074 0.000 0.906 168 N CB 2.036 40.497 38.487 -0.043 0.000 1.131 168 N HN 0.529 nan 8.380 nan 0.000 0.509 169 P HA 0.186 nan 4.420 nan 0.000 0.274 169 P C -0.821 176.405 177.300 -0.123 0.000 1.256 169 P CA -0.183 62.744 63.100 -0.289 0.000 0.795 169 P CB 1.158 32.511 31.700 -0.577 0.000 1.038 170 D N 0.388 120.738 120.400 -0.084 0.000 2.163 170 D HA 0.253 4.893 4.640 0.000 0.000 0.248 170 D C 0.360 176.683 176.300 0.040 0.000 1.035 170 D CA -0.526 53.467 54.000 -0.011 0.000 0.872 170 D CB 0.541 41.342 40.800 0.002 0.000 1.183 170 D HN 0.167 nan 8.370 nan 0.000 0.445 171 I N 2.457 123.052 120.570 0.042 0.000 3.289 171 I HA -0.137 4.033 4.170 0.000 0.000 0.295 171 I C 1.805 177.954 176.117 0.054 0.000 1.170 171 I CA 0.766 62.087 61.300 0.035 0.000 1.643 171 I CB -1.063 36.922 38.000 -0.024 0.000 1.567 171 I HN 0.603 nan 8.210 nan 0.000 0.760 172 E N 4.301 124.566 120.200 0.108 0.000 2.209 172 E HA -0.194 4.156 4.350 0.000 0.000 0.196 172 E C -0.184 176.285 176.600 -0.219 0.000 0.993 172 E CA 1.236 57.666 56.400 0.050 0.000 0.819 172 E CB 0.157 29.948 29.700 0.150 0.000 0.745 172 E HN 0.671 nan 8.360 nan 0.000 0.477 173 H N -1.044 118.014 119.070 -0.020 0.000 2.569 173 H HA 0.146 4.702 4.556 0.000 0.000 0.247 173 H C -1.938 173.286 175.328 -0.173 0.000 1.346 173 H CA -1.656 54.342 56.048 -0.085 0.000 1.502 173 H CB 1.459 31.215 29.762 -0.010 0.000 1.512 173 H HN 0.072 nan 8.280 nan 0.000 0.502 174 P HA -0.221 nan 4.420 nan 0.000 0.220 174 P C 1.393 178.618 177.300 -0.125 0.000 1.148 174 P CA 1.116 64.069 63.100 -0.245 0.000 0.803 174 P CB 0.658 32.093 31.700 -0.442 0.000 0.782 175 E N 1.372 121.514 120.200 -0.098 0.000 2.130 175 E HA -0.182 4.168 4.350 0.000 0.000 0.196 175 E C 1.343 177.918 176.600 -0.042 0.000 0.998 175 E CA 2.142 58.504 56.400 -0.064 0.000 0.806 175 E CB -2.095 27.571 29.700 -0.057 0.000 0.738 175 E HN 0.319 nan 8.360 nan 0.000 0.459 176 T N -1.372 113.167 114.554 -0.025 0.000 3.439 176 T HA 0.136 4.486 4.350 0.000 0.000 0.251 176 T C 1.020 175.702 174.700 -0.030 0.000 1.108 176 T CA 0.048 62.133 62.100 -0.025 0.000 0.982 176 T CB -0.200 68.656 68.868 -0.021 0.000 1.024 176 T HN 0.017 nan 8.240 nan 0.000 0.573 177 M N 0.829 120.406 119.600 -0.038 0.000 2.809 177 M HA 0.265 4.745 4.480 0.000 0.000 0.388 177 M C 0.213 176.494 176.300 -0.033 0.000 1.248 177 M CA -0.102 55.176 55.300 -0.037 0.000 0.885 177 M CB 0.349 32.922 32.600 -0.045 0.000 1.386 177 M HN 0.349 nan 8.290 nan 0.000 0.509 178 Q N 1.392 121.175 119.800 -0.029 0.000 3.047 178 Q HA 0.131 4.471 4.340 0.000 0.000 0.273 178 Q C -0.158 175.832 176.000 -0.018 0.000 1.243 178 Q CA 0.427 56.216 55.803 -0.024 0.000 0.929 178 Q CB 0.066 28.791 28.738 -0.022 0.000 1.721 178 Q HN 0.534 nan 8.270 nan 0.000 0.471 179 Q N -0.628 119.161 119.800 -0.019 0.000 2.975 179 Q HA 0.375 4.715 4.340 0.000 0.000 0.352 179 Q C -0.992 174.999 176.000 -0.015 0.000 0.817 179 Q CA -0.844 54.950 55.803 -0.015 0.000 0.830 179 Q CB 1.235 29.964 28.738 -0.016 0.000 1.346 179 Q HN 0.104 nan 8.270 nan 0.000 0.505 198 E N 2.202 122.423 120.200 0.034 0.000 2.028 198 E HA 0.202 4.552 4.350 0.000 0.000 0.266 198 E C -0.883 175.723 176.600 0.009 0.000 0.962 198 E CA 0.038 56.444 56.400 0.010 0.000 0.784 198 E CB 1.255 30.952 29.700 -0.006 0.000 1.114 198 E HN 0.307 nan 8.360 nan 0.000 0.414 199 E N 1.131 121.333 120.200 0.004 0.000 2.382 199 E HA -0.078 4.272 4.350 0.000 0.000 0.190 199 E C 0.182 176.773 176.600 -0.015 0.000 1.125 199 E CA 0.101 56.497 56.400 -0.006 0.000 0.929 199 E CB -0.333 29.359 29.700 -0.014 0.000 1.053 199 E HN 0.435 nan 8.360 nan 0.000 0.475 200 E N 0.287 120.479 120.200 -0.014 0.000 2.222 200 E HA 0.204 4.554 4.350 0.000 0.000 0.312 200 E C 0.129 176.715 176.600 -0.023 0.000 1.263 200 E CA -0.375 56.014 56.400 -0.018 0.000 1.356 200 E CB 0.008 29.697 29.700 -0.018 0.000 1.180 200 E HN 0.091 nan 8.360 nan 0.000 0.494 201 G N 0.812 109.597 108.800 -0.026 0.000 2.415 201 G HA2 0.589 4.549 3.960 0.000 0.000 0.327 201 G HA3 0.589 4.549 3.960 0.000 0.000 0.327 201 G C -0.483 174.403 174.900 -0.024 0.000 1.182 201 G CA -0.611 44.473 45.100 -0.027 0.000 0.924 201 G HN 0.363 nan 8.290 nan 0.000 0.470 202 G N 0.003 108.795 108.800 -0.014 0.000 2.481 202 G HA2 0.597 4.557 3.960 0.000 0.000 0.315 202 G HA3 0.597 4.557 3.960 0.000 0.000 0.315 202 G C -0.049 174.874 174.900 0.038 0.000 1.231 202 G CA -0.240 44.862 45.100 0.004 0.000 0.968 202 G HN 1.122 nan 8.290 nan 0.000 0.482 203 S N -0.068 115.675 115.700 0.071 0.000 2.585 203 S HA 0.318 4.788 4.470 0.000 0.000 0.277 203 S C 1.752 176.445 174.600 0.156 0.000 1.241 203 S CA -0.017 58.263 58.200 0.134 0.000 1.041 203 S CB 1.482 64.768 63.200 0.143 0.000 0.987 203 S HN 1.585 nan 8.310 nan 0.000 0.512 204 V N 1.593 121.635 119.914 0.213 0.000 2.363 204 V HA -0.247 3.873 4.120 0.000 0.000 0.254 204 V C 1.962 178.267 176.094 0.351 0.000 1.074 204 V CA 1.942 64.409 62.300 0.278 0.000 1.069 204 V CB -1.501 30.552 31.823 0.385 0.000 0.659 204 V HN 0.861 nan 8.190 nan 0.000 0.455 205 L N 1.597 123.028 121.223 0.347 0.000 2.201 205 L HA -0.110 4.230 4.340 0.000 0.000 0.212 205 L C 3.000 180.086 176.870 0.359 0.000 1.105 205 L CA 1.639 56.731 54.840 0.421 0.000 0.775 205 L CB -0.667 41.576 42.059 0.307 0.000 0.913 205 L HN 0.670 nan 8.230 nan 0.000 0.440 206 S N 0.030 115.852 115.700 0.203 0.000 2.370 206 S HA -0.157 4.313 4.470 0.000 0.000 0.226 206 S C 2.029 176.664 174.600 0.058 0.000 1.033 206 S CA 1.026 59.300 58.200 0.122 0.000 1.011 206 S CB -1.297 61.944 63.200 0.068 0.000 0.852 206 S HN 0.419 nan 8.310 nan 0.000 0.457 207 G N 0.395 109.162 108.800 -0.055 0.000 2.687 207 G HA2 0.107 4.067 3.960 0.000 0.000 0.209 207 G HA3 0.107 4.067 3.960 0.000 0.000 0.209 207 G C -0.122 174.506 174.900 -0.453 0.000 1.146 207 G CA 0.108 45.045 45.100 -0.271 0.000 0.787 207 G HN 0.478 nan 8.290 nan 0.000 0.532 208 F N 0.821 120.809 119.950 0.064 0.000 2.467 208 F HA 0.399 4.926 4.527 0.000 0.000 0.336 208 F C 0.819 176.674 175.800 0.093 0.000 1.123 208 F CA -1.496 56.552 58.000 0.079 0.000 0.964 208 F CB 1.706 40.790 39.000 0.140 0.000 1.136 208 F HN -0.019 nan 8.300 nan 0.000 0.447 209 S N 1.938 117.794 115.700 0.261 0.000 2.552 209 S HA 0.029 4.500 4.470 0.000 0.000 0.289 209 S C 1.235 175.970 174.600 0.225 0.000 1.304 209 S CA -0.468 57.855 58.200 0.205 0.000 1.063 209 S CB 0.636 63.951 63.200 0.192 0.000 0.848 209 S HN 0.873 nan 8.310 nan 0.000 0.499 210 K N 1.281 121.783 120.400 0.170 0.000 2.218 210 K HA -0.301 4.019 4.320 0.000 0.000 0.205 210 K C 1.715 178.400 176.600 0.142 0.000 1.046 210 K CA 2.019 58.391 56.287 0.141 0.000 0.933 210 K CB -0.517 32.051 32.500 0.114 0.000 0.728 210 K HN 0.835 nan 8.250 nan 0.000 0.454 211 H N 0.503 119.624 119.070 0.086 0.000 2.276 211 H HA -0.114 4.442 4.556 0.000 0.000 0.301 211 H C 1.673 177.035 175.328 0.056 0.000 1.073 211 H CA 1.979 58.068 56.048 0.067 0.000 1.311 211 H CB -0.508 29.303 29.762 0.081 0.000 1.379 211 H HN 0.289 nan 8.280 nan 0.000 0.494 212 F N -0.220 119.648 119.950 -0.137 0.000 2.269 212 F HA -0.111 4.417 4.527 0.000 0.000 0.301 212 F C 1.904 177.521 175.800 -0.305 0.000 1.082 212 F CA 0.681 58.544 58.000 -0.228 0.000 1.360 212 F CB -0.148 38.825 39.000 -0.045 0.000 1.041 212 F HN 0.262 nan 8.300 nan 0.000 0.512 213 L N 0.266 121.352 121.223 -0.230 0.000 2.179 213 L HA 0.095 4.435 4.340 0.000 0.000 0.208 213 L C 2.464 179.048 176.870 -0.475 0.000 1.096 213 L CA 1.671 56.234 54.840 -0.461 0.000 0.779 213 L CB -1.188 40.800 42.059 -0.118 0.000 0.922 213 L HN 0.149 nan 8.230 nan 0.000 0.443 214 A N -1.643 121.016 122.820 -0.268 0.000 2.066 214 A HA -0.157 4.163 4.320 0.000 0.000 0.218 214 A C 2.115 179.548 177.584 -0.251 0.000 1.157 214 A CA 1.240 53.175 52.037 -0.169 0.000 0.670 214 A CB -0.261 18.690 19.000 -0.082 0.000 0.804 214 A HN 0.592 nan 8.150 nan 0.000 0.453 215 Q N -0.830 118.706 119.800 -0.441 0.000 2.259 215 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 215 Q C 2.105 177.835 176.000 -0.449 0.000 0.938 215 Q CA 1.184 56.737 55.803 -0.416 0.000 0.872 215 Q CB 0.049 28.498 28.738 -0.482 0.000 0.971 215 Q HN 0.600 nan 8.270 nan 0.000 0.494 216 S N 0.376 115.634 115.700 -0.737 0.000 2.447 216 S HA 0.008 4.478 4.470 0.000 0.000 0.233 216 S C 1.126 175.540 174.600 -0.310 0.000 1.006 216 S CA 0.855 58.636 58.200 -0.698 0.000 0.957 216 S CB -0.002 62.526 63.200 -1.120 0.000 0.773 216 S HN 0.316 nan 8.310 nan 0.000 0.507 217 F N 0.846 120.658 119.950 -0.229 0.000 2.682 217 F HA 0.304 4.831 4.527 0.000 0.000 0.308 217 F C 0.849 176.580 175.800 -0.115 0.000 1.093 217 F CA -0.641 57.270 58.000 -0.147 0.000 1.244 217 F CB -0.261 38.666 39.000 -0.121 0.000 1.052 217 F HN 0.137 nan 8.300 nan 0.000 0.573 218 N N -0.606 118.108 118.700 0.023 0.000 2.929 218 N HA -0.231 4.509 4.740 0.000 0.000 0.234 218 N C 0.866 176.381 175.510 0.008 0.000 0.908 218 N CA 0.826 53.872 53.050 -0.006 0.000 0.993 218 N CB -1.031 37.459 38.487 0.005 0.000 1.075 218 N HN 0.283 nan 8.380 nan 0.000 0.603 219 T N 0.703 115.282 114.554 0.043 0.000 2.753 219 T HA 0.294 4.644 4.350 0.000 0.000 0.309 219 T C 0.164 174.875 174.700 0.019 0.000 1.043 219 T CA 0.079 62.202 62.100 0.038 0.000 0.964 219 T CB 0.564 69.475 68.868 0.072 0.000 1.206 219 T HN 0.393 nan 8.240 nan 0.000 0.528 220 N N 0.448 119.164 118.700 0.027 0.000 2.477 220 N HA 0.326 5.066 4.740 0.000 0.000 0.284 220 N C 0.843 176.378 175.510 0.042 0.000 1.182 220 N CA -0.756 52.311 53.050 0.029 0.000 0.949 220 N CB 0.479 38.982 38.487 0.027 0.000 1.204 220 N HN 0.481 nan 8.380 nan 0.000 0.526 221 E N 0.388 120.620 120.200 0.053 0.000 2.108 221 E HA -0.253 4.097 4.350 0.000 0.000 0.203 221 E C 0.644 177.279 176.600 0.058 0.000 1.022 221 E CA 1.687 58.128 56.400 0.069 0.000 0.823 221 E CB -0.447 29.298 29.700 0.075 0.000 0.744 221 E HN 0.670 nan 8.360 nan 0.000 0.456 222 D N 0.256 120.683 120.400 0.045 0.000 2.087 222 D HA -0.121 4.519 4.640 0.000 0.000 0.192 222 D C 1.987 178.312 176.300 0.042 0.000 0.993 222 D CA 1.875 55.898 54.000 0.039 0.000 0.828 222 D CB -0.536 40.281 40.800 0.028 0.000 0.968 222 D HN 0.193 nan 8.370 nan 0.000 0.448 223 T N 1.201 115.780 114.554 0.041 0.000 2.759 223 T HA -0.110 4.240 4.350 0.000 0.000 0.269 223 T C 2.049 176.790 174.700 0.070 0.000 1.042 223 T CA 1.450 63.576 62.100 0.044 0.000 1.140 223 T CB -0.251 68.640 68.868 0.038 0.000 0.864 223 T HN 0.219 nan 8.240 nan 0.000 0.455 224 A N 1.297 124.168 122.820 0.085 0.000 2.015 224 A HA -0.043 4.277 4.320 0.000 0.000 0.219 224 A C 2.168 179.815 177.584 0.105 0.000 1.163 224 A CA 1.627 53.732 52.037 0.114 0.000 0.646 224 A CB -0.429 18.622 19.000 0.084 0.000 0.806 224 A HN 0.444 nan 8.150 nan 0.000 0.448 225 E N 0.302 120.551 120.200 0.081 0.000 2.285 225 E HA -0.084 4.266 4.350 0.000 0.000 0.194 225 E C 1.646 178.285 176.600 0.066 0.000 0.997 225 E CA 0.982 57.427 56.400 0.074 0.000 0.845 225 E CB -0.026 29.709 29.700 0.059 0.000 0.782 225 E HN 0.380 nan 8.360 nan 0.000 0.491 226 K N 0.044 120.480 120.400 0.060 0.000 2.228 226 K HA 0.047 4.367 4.320 0.000 0.000 0.202 226 K C 2.050 178.685 176.600 0.058 0.000 1.051 226 K CA 0.504 56.819 56.287 0.046 0.000 0.960 226 K CB -0.187 32.331 32.500 0.030 0.000 0.743 226 K HN 0.275 nan 8.250 nan 0.000 0.458 227 L N 0.659 121.934 121.223 0.086 0.000 2.131 227 L HA -0.096 4.244 4.340 0.000 0.000 0.210 227 L C 2.306 179.249 176.870 0.122 0.000 1.092 227 L CA 1.131 56.039 54.840 0.114 0.000 0.759 227 L CB -0.348 41.822 42.059 0.185 0.000 0.903 227 L HN 0.107 nan 8.230 nan 0.000 0.435 228 R N -0.251 120.319 120.500 0.116 0.000 2.280 228 R HA 0.009 4.349 4.340 0.000 0.000 0.207 228 R C 0.611 176.956 176.300 0.076 0.000 1.043 228 R CA 0.578 56.744 56.100 0.110 0.000 1.006 228 R CB -0.178 30.183 30.300 0.102 0.000 0.885 228 R HN 0.203 nan 8.270 nan 0.000 0.467 229 S N 0.133 115.868 115.700 0.059 0.000 3.706 229 S HA -0.084 4.386 4.470 0.000 0.000 0.363 229 S C -1.410 173.206 174.600 0.027 0.000 0.999 229 S CA 0.507 58.729 58.200 0.036 0.000 1.143 229 S CB -0.603 62.616 63.200 0.032 0.000 0.902 229 S HN 0.390 nan 8.310 nan 0.000 0.476 230 P HA -0.143 nan 4.420 nan 0.000 0.213 230 P C 0.841 178.148 177.300 0.011 0.000 1.170 230 P CA 1.787 64.900 63.100 0.022 0.000 0.898 230 P CB -0.014 31.702 31.700 0.026 0.000 0.787 231 D N -0.796 119.610 120.400 0.009 0.000 2.197 231 D HA -0.052 4.589 4.640 0.000 0.000 0.212 231 D C 0.665 176.963 176.300 -0.002 0.000 0.963 231 D CA 0.265 54.267 54.000 0.003 0.000 0.864 231 D CB -1.102 39.700 40.800 0.003 0.000 1.009 231 D HN 0.100 nan 8.370 nan 0.000 0.479 232 D N 1.438 121.837 120.400 -0.002 0.000 3.264 232 D HA -0.150 4.491 4.640 0.000 0.000 0.213 232 D C -0.058 176.232 176.300 -0.016 0.000 1.112 232 D CA 0.713 54.708 54.000 -0.009 0.000 0.777 232 D CB 0.306 41.101 40.800 -0.008 0.000 1.156 232 D HN 0.065 nan 8.370 nan 0.000 0.556 233 E N 3.708 123.897 120.200 -0.018 0.000 3.385 233 E HA 0.117 4.467 4.350 0.000 0.000 0.206 233 E C 0.740 177.323 176.600 -0.028 0.000 0.997 233 E CA -0.144 56.242 56.400 -0.024 0.000 1.278 233 E CB 0.368 30.057 29.700 -0.019 0.000 1.165 233 E HN 0.516 nan 8.360 nan 0.000 0.452 234 R N 0.316 120.797 120.500 -0.031 0.000 2.290 234 R HA 0.095 4.435 4.340 0.000 0.000 0.197 234 R C -0.128 176.143 176.300 -0.048 0.000 0.913 234 R CA -0.092 55.990 56.100 -0.031 0.000 1.040 234 R CB 0.253 30.541 30.300 -0.020 0.000 0.992 234 R HN -0.126 nan 8.270 nan 0.000 0.500 235 K N -0.157 120.201 120.400 -0.069 0.000 1.501 235 K HA -0.196 4.124 4.320 0.000 0.000 0.829 235 K C 1.027 177.542 176.600 -0.141 0.000 2.218 235 K CA 1.135 57.356 56.287 -0.111 0.000 1.473 235 K CB -0.629 31.814 32.500 -0.096 0.000 2.755 235 K HN 0.092 nan 8.250 nan 0.000 0.179 236 Q N 0.378 120.035 119.800 -0.238 0.000 2.062 236 Q HA -0.146 4.195 4.340 0.000 0.000 0.209 236 Q C 0.868 176.880 176.000 0.019 0.000 0.996 236 Q CA 2.016 57.667 55.803 -0.254 0.000 0.859 236 Q CB -0.422 28.098 28.738 -0.364 0.000 0.920 236 Q HN 0.612 nan 8.270 nan 0.000 0.415 237 I N 2.273 122.827 120.570 -0.027 0.000 2.353 237 I HA 0.298 4.468 4.170 0.000 0.000 0.293 237 I C 0.077 176.205 176.117 0.018 0.000 0.992 237 I CA -1.021 60.287 61.300 0.013 0.000 1.268 237 I CB 1.686 39.639 38.000 -0.077 0.000 1.387 237 I HN 0.014 nan 8.210 nan 0.000 0.478 238 V N 1.589 121.539 119.914 0.059 0.000 3.160 238 V HA 0.734 4.854 4.120 0.000 0.000 0.310 238 V C -0.227 175.914 176.094 0.078 0.000 1.181 238 V CA -0.673 61.656 62.300 0.047 0.000 1.047 238 V CB 1.862 33.705 31.823 0.034 0.000 1.068 238 V HN 0.769 nan 8.190 nan 0.000 0.441 239 T N -0.539 114.052 114.554 0.063 0.000 2.824 239 T HA 0.713 5.064 4.350 0.000 0.000 0.280 239 T C -0.405 174.344 174.700 0.081 0.000 0.995 239 T CA -0.614 61.538 62.100 0.086 0.000 1.009 239 T CB 1.367 70.270 68.868 0.058 0.000 0.955 239 T HN 0.907 nan 8.240 nan 0.000 0.452 240 V N 3.300 123.288 119.914 0.123 0.000 2.270 240 V HA 0.217 4.337 4.120 0.000 0.000 0.263 240 V C 0.846 176.979 176.094 0.065 0.000 1.066 240 V CA -0.760 61.582 62.300 0.070 0.000 0.857 240 V CB 0.131 31.970 31.823 0.027 0.000 1.099 240 V HN 1.055 nan 8.190 nan 0.000 0.476 241 E N 3.733 123.956 120.200 0.038 0.000 2.924 241 E HA 0.105 4.455 4.350 0.000 0.000 0.236 241 E C 1.331 177.947 176.600 0.027 0.000 1.028 241 E CA 1.189 57.608 56.400 0.031 0.000 0.952 241 E CB -0.215 29.494 29.700 0.015 0.000 0.918 241 E HN 0.931 nan 8.360 nan 0.000 0.536 242 G N 2.837 111.663 108.800 0.043 0.000 2.850 242 G HA2 -0.157 3.803 3.960 0.000 0.000 0.207 242 G HA3 -0.157 3.803 3.960 0.000 0.000 0.207 242 G C 0.580 175.519 174.900 0.065 0.000 1.302 242 G CA -0.086 45.036 45.100 0.038 0.000 0.832 242 G HN 1.520 nan 8.290 nan 0.000 0.543 243 G N -1.039 107.795 108.800 0.057 0.000 2.302 243 G HA2 0.441 4.401 3.960 0.000 0.000 0.276 243 G HA3 0.441 4.401 3.960 0.000 0.000 0.276 243 G C -1.342 173.488 174.900 -0.117 0.000 1.316 243 G CA -0.246 44.903 45.100 0.081 0.000 0.988 243 G HN 1.199 nan 8.290 nan 0.000 0.479 244 L N 1.731 122.830 121.223 -0.206 0.000 2.316 244 L HA 0.388 4.728 4.340 0.000 0.000 0.280 244 L C 1.920 178.732 176.870 -0.097 0.000 1.006 244 L CA -0.131 54.551 54.840 -0.264 0.000 0.836 244 L CB 1.834 43.591 42.059 -0.503 0.000 1.221 244 L HN 0.921 nan 8.230 nan 0.000 0.418 245 S N 1.738 117.392 115.700 -0.077 0.000 2.387 245 S HA -0.183 4.287 4.470 0.000 0.000 0.230 245 S C 1.726 176.323 174.600 -0.005 0.000 1.035 245 S CA 1.398 59.579 58.200 -0.032 0.000 1.014 245 S CB -0.648 62.528 63.200 -0.039 0.000 0.836 245 S HN 0.581 nan 8.310 nan 0.000 0.466 246 V N -0.226 119.677 119.914 -0.019 0.000 2.660 246 V HA 0.091 4.211 4.120 0.000 0.000 0.257 246 V C 1.345 177.499 176.094 0.100 0.000 1.088 246 V CA 0.985 63.307 62.300 0.037 0.000 1.106 246 V CB -1.287 30.531 31.823 -0.008 0.000 0.686 246 V HN 0.559 nan 8.190 nan 0.000 0.481 326 I N 0.678 121.113 120.570 -0.226 0.000 2.248 326 I HA -0.229 3.941 4.170 0.000 0.000 0.248 326 I C 1.473 177.223 176.117 -0.612 0.000 1.107 326 I CA 1.632 62.714 61.300 -0.363 0.000 1.373 326 I CB -0.230 37.592 38.000 -0.297 0.000 1.055 326 I HN 0.654 nan 8.210 nan 0.000 0.418 327 c N 0.528 118.867 118.600 -0.434 0.000 2.456 327 c HA -0.005 4.565 4.570 0.000 0.000 0.279 327 c C 2.445 176.353 174.090 -0.304 0.000 1.427 327 c CA 1.183 57.266 56.329 -0.410 0.000 1.778 327 c CB -1.536 40.862 42.510 -0.187 0.000 1.842 327 c HN 0.746 nan 8.230 nan 0.000 0.531 328 T N -3.769 110.634 114.554 -0.252 0.000 2.958 328 T HA 0.191 4.541 4.350 0.000 0.000 0.256 328 T C 0.509 175.111 174.700 -0.164 0.000 0.983 328 T CA -0.192 61.809 62.100 -0.164 0.000 0.924 328 T CB -0.274 68.533 68.868 -0.103 0.000 1.136 328 T HN 0.375 nan 8.240 nan 0.000 0.506 329 M N 2.602 122.079 119.600 -0.205 0.000 2.219 329 M HA 0.047 4.527 4.480 0.000 0.000 0.340 329 M C 0.189 176.414 176.300 -0.125 0.000 1.135 329 M CA 0.415 55.621 55.300 -0.156 0.000 0.976 329 M CB 0.411 32.905 32.600 -0.177 0.000 1.713 329 M HN 0.129 nan 8.290 nan 0.000 0.457 330 K N 4.875 125.241 120.400 -0.057 0.000 2.402 330 K HA 0.108 4.428 4.320 0.000 0.000 0.285 330 K C 0.063 176.668 176.600 0.009 0.000 1.054 330 K CA -0.070 56.215 56.287 -0.003 0.000 1.001 330 K CB 0.268 32.794 32.500 0.043 0.000 0.946 330 K HN 0.802 nan 8.250 nan 0.000 0.473 331 L N 4.471 125.683 121.223 -0.019 0.000 2.664 331 L HA 0.130 4.471 4.340 0.000 0.000 0.233 331 L C 0.671 177.619 176.870 0.131 0.000 1.113 331 L CA -0.227 54.616 54.840 0.005 0.000 0.896 331 L CB -0.110 41.870 42.059 -0.132 0.000 1.163 331 L HN 0.744 nan 8.230 nan 0.000 0.497 332 H N -2.230 116.871 119.070 0.052 0.000 2.977 332 H HA 0.775 5.332 4.556 0.000 0.000 0.350 332 H C -1.301 174.056 175.328 0.049 0.000 1.238 332 H CA -0.963 55.121 56.048 0.060 0.000 1.124 332 H CB 2.524 32.340 29.762 0.091 0.000 1.866 332 H HN -0.185 nan 8.280 nan 0.000 0.550 333 E N 0.754 120.954 120.200 0.001 0.000 2.388 333 E HA 0.189 4.539 4.350 0.000 0.000 0.281 333 E C -2.019 174.518 176.600 -0.105 0.000 1.046 333 E CA -0.701 55.644 56.400 -0.092 0.000 0.825 333 E CB 1.954 31.651 29.700 -0.005 0.000 1.243 333 E HN 0.679 nan 8.360 nan 0.000 0.438 334 N N 3.171 121.807 118.700 -0.106 0.000 2.414 334 N HA 0.311 5.051 4.740 0.000 0.000 0.256 334 N C 0.195 175.685 175.510 -0.034 0.000 1.029 334 N CA -0.010 52.998 53.050 -0.069 0.000 0.948 334 N CB 0.711 39.162 38.487 -0.061 0.000 1.102 334 N HN 0.661 nan 8.380 nan 0.000 0.496 335 I N 3.188 123.739 120.570 -0.031 0.000 3.265 335 I HA 0.163 4.333 4.170 0.000 0.000 0.282 335 I C 1.622 177.790 176.117 0.086 0.000 1.207 335 I CA 0.329 61.631 61.300 0.004 0.000 1.449 335 I CB 0.096 38.081 38.000 -0.024 0.000 1.121 335 I HN 0.652 nan 8.210 nan 0.000 0.442 336 A N 1.041 123.895 122.820 0.056 0.000 1.978 336 A HA -0.194 4.126 4.320 0.000 0.000 0.220 336 A C 1.695 179.394 177.584 0.191 0.000 1.170 336 A CA 0.634 52.792 52.037 0.201 0.000 0.636 336 A CB -0.580 18.444 19.000 0.041 0.000 0.810 336 A HN 0.451 nan 8.150 nan 0.000 0.448 337 R N 0.658 121.210 120.500 0.086 0.000 2.474 337 R HA 0.076 4.417 4.340 0.000 0.000 0.339 337 R C -1.946 174.381 176.300 0.044 0.000 1.033 337 R CA -1.121 55.011 56.100 0.053 0.000 0.997 337 R CB 0.237 30.548 30.300 0.018 0.000 0.963 337 R HN 0.150 nan 8.270 nan 0.000 0.438 338 P HA -0.194 nan 4.420 nan 0.000 0.221 338 P C 0.700 177.985 177.300 -0.025 0.000 1.141 338 P CA 1.330 64.438 63.100 0.014 0.000 0.794 338 P CB 0.180 31.892 31.700 0.020 0.000 0.764 339 S N -1.542 114.143 115.700 -0.026 0.000 2.653 339 S HA -0.069 4.401 4.470 0.000 0.000 0.233 339 S C 1.625 176.198 174.600 -0.044 0.000 0.970 339 S CA 0.357 58.531 58.200 -0.043 0.000 0.947 339 S CB -0.715 62.465 63.200 -0.033 0.000 0.771 339 S HN 0.188 nan 8.310 nan 0.000 0.538 340 R N 0.277 120.755 120.500 -0.038 0.000 2.509 340 R HA 0.468 4.808 4.340 0.000 0.000 0.297 340 R C 0.550 176.809 176.300 -0.067 0.000 0.951 340 R CA 0.231 56.304 56.100 -0.046 0.000 1.103 340 R CB 0.205 30.487 30.300 -0.030 0.000 1.283 340 R HN 0.404 nan 8.270 nan 0.000 0.534 341 A N 0.985 123.768 122.820 -0.062 0.000 2.583 341 A HA -0.068 4.253 4.320 0.000 0.000 0.231 341 A C 0.083 177.579 177.584 -0.147 0.000 1.065 341 A CA 0.505 52.495 52.037 -0.078 0.000 0.760 341 A CB 0.203 19.194 19.000 -0.015 0.000 1.001 341 A HN 0.390 nan 8.150 nan 0.000 0.509 342 D N -0.239 120.009 120.400 -0.254 0.000 2.597 342 D HA 0.145 4.785 4.640 0.000 0.000 0.261 342 D C -0.643 175.285 176.300 -0.620 0.000 1.023 342 D CA 1.111 54.796 54.000 -0.525 0.000 0.927 342 D CB 0.200 40.522 40.800 -0.798 0.000 1.168 342 D HN 0.461 nan 8.370 nan 0.000 0.491 343 F N 1.300 121.204 119.950 -0.077 0.000 2.564 343 F HA 0.233 4.760 4.527 0.000 0.000 0.368 343 F C -0.618 175.096 175.800 -0.144 0.000 1.127 343 F CA -1.269 56.656 58.000 -0.125 0.000 1.170 343 F CB 0.334 39.199 39.000 -0.225 0.000 1.397 343 F HN -0.185 nan 8.300 nan 0.000 0.493 344 Y N 3.493 123.771 120.300 -0.037 0.000 2.341 344 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 344 Y C -0.410 175.432 175.900 -0.096 0.000 0.997 344 Y CA -0.517 57.524 58.100 -0.099 0.000 1.149 344 Y CB 0.603 39.015 38.460 -0.080 0.000 1.171 344 Y HN 0.467 nan 8.280 nan 0.000 0.494 345 N N 9.009 127.214 118.700 -0.825 0.000 2.443 345 N HA 0.266 5.006 4.740 0.000 0.000 0.269 345 N C -2.167 172.818 175.510 -0.876 0.000 0.985 345 N CA -2.306 50.375 53.050 -0.615 0.000 0.921 345 N CB 2.282 40.516 38.487 -0.422 0.000 1.195 345 N HN 0.411 nan 8.380 nan 0.000 0.492 346 P HA -0.153 nan 4.420 nan 0.000 0.216 346 P C 0.202 177.520 177.300 0.029 0.000 1.153 346 P CA 1.574 64.603 63.100 -0.117 0.000 0.858 346 P CB 0.478 32.259 31.700 0.135 0.000 0.789 347 K N -1.272 119.108 120.400 -0.034 0.000 2.410 347 K HA 0.365 4.685 4.320 0.000 0.000 0.200 347 K C 1.449 178.043 176.600 -0.011 0.000 1.023 347 K CA 0.260 56.569 56.287 0.036 0.000 1.149 347 K CB 0.404 32.907 32.500 0.005 0.000 0.859 347 K HN 0.087 nan 8.250 nan 0.000 0.514 348 A N 0.221 122.927 122.820 -0.190 0.000 1.937 348 A HA 0.526 4.846 4.320 0.000 0.000 0.198 348 A C 0.845 178.057 177.584 -0.619 0.000 1.635 348 A CA 0.631 52.496 52.037 -0.285 0.000 1.111 348 A CB 0.744 19.571 19.000 -0.289 0.000 1.165 348 A HN 0.321 nan 8.150 nan 0.000 0.460 349 G N -0.280 107.867 108.800 -1.089 0.000 2.240 349 G HA2 0.404 4.364 3.960 0.000 0.000 0.199 349 G HA3 0.404 4.364 3.960 0.000 0.000 0.199 349 G C -0.792 173.528 174.900 -0.967 0.000 1.342 349 G CA 0.121 44.311 45.100 -1.517 0.000 1.145 349 G HN 1.244 nan 8.290 nan 0.000 0.477 350 R N -1.345 118.785 120.500 -0.616 0.000 2.741 350 R HA 0.761 5.101 4.340 0.000 0.000 0.274 350 R C -1.820 174.306 176.300 -0.290 0.000 1.029 350 R CA -1.097 54.796 56.100 -0.345 0.000 0.880 350 R CB 0.835 31.085 30.300 -0.082 0.000 1.264 350 R HN 0.797 nan 8.270 nan 0.000 0.465 351 I N 1.214 121.677 120.570 -0.178 0.000 2.512 351 I HA 0.312 4.482 4.170 0.000 0.000 0.287 351 I C -0.810 175.241 176.117 -0.109 0.000 1.069 351 I CA -0.813 60.403 61.300 -0.140 0.000 1.056 351 I CB 2.499 40.470 38.000 -0.048 0.000 1.229 351 I HN 0.601 nan 8.210 nan 0.000 0.429 352 S N 3.189 118.841 115.700 -0.080 0.000 2.549 352 S HA 0.684 5.154 4.470 0.000 0.000 0.297 352 S C -0.291 174.293 174.600 -0.026 0.000 1.115 352 S CA -0.530 57.643 58.200 -0.045 0.000 1.059 352 S CB 1.962 65.175 63.200 0.021 0.000 1.046 352 S HN 0.566 nan 8.310 nan 0.000 0.506 353 T N 2.560 117.087 114.554 -0.045 0.000 2.861 353 T HA 0.526 4.876 4.350 0.000 0.000 0.287 353 T C -1.392 173.292 174.700 -0.027 0.000 1.003 353 T CA -0.437 61.644 62.100 -0.032 0.000 0.977 353 T CB 1.236 70.076 68.868 -0.047 0.000 0.996 353 T HN 0.343 nan 8.240 nan 0.000 0.448 354 L N 5.090 126.303 121.223 -0.017 0.000 2.417 354 L HA 0.541 4.881 4.340 0.000 0.000 0.259 354 L C -0.700 176.177 176.870 0.010 0.000 1.023 354 L CA -0.481 54.354 54.840 -0.009 0.000 0.901 354 L CB 0.084 42.133 42.059 -0.017 0.000 1.227 354 L HN 0.738 nan 8.230 nan 0.000 0.454 355 N N 0.393 119.102 118.700 0.016 0.000 2.619 355 N HA 0.418 5.158 4.740 0.000 0.000 0.294 355 N C 0.901 176.444 175.510 0.054 0.000 1.279 355 N CA -0.266 52.808 53.050 0.041 0.000 0.867 355 N CB 0.548 39.049 38.487 0.024 0.000 1.329 355 N HN 0.228 nan 8.380 nan 0.000 0.557 356 S N -0.653 115.103 115.700 0.092 0.000 2.428 356 S HA -0.253 4.218 4.470 0.000 0.000 0.240 356 S C 1.458 176.062 174.600 0.007 0.000 1.036 356 S CA 1.259 59.487 58.200 0.047 0.000 1.009 356 S CB -0.720 62.482 63.200 0.003 0.000 0.803 356 S HN 0.464 nan 8.310 nan 0.000 0.486 357 L N 2.264 123.495 121.223 0.012 0.000 2.005 357 L HA 0.009 4.349 4.340 0.000 0.000 0.207 357 L C 2.949 179.816 176.870 -0.005 0.000 1.072 357 L CA 2.054 56.892 54.840 -0.003 0.000 0.744 357 L CB -1.623 40.434 42.059 -0.004 0.000 0.895 357 L HN 0.643 nan 8.230 nan 0.000 0.433 358 T N -2.870 111.684 114.554 -0.001 0.000 3.215 358 T HA 0.223 4.573 4.350 0.000 0.000 0.254 358 T C 0.366 175.072 174.700 0.010 0.000 1.149 358 T CA 0.167 62.266 62.100 -0.002 0.000 1.042 358 T CB -0.137 68.727 68.868 -0.008 0.000 0.966 358 T HN 0.025 nan 8.240 nan 0.000 0.534 359 L N -0.140 121.092 121.223 0.015 0.000 3.188 359 L HA 0.332 4.672 4.340 0.000 0.000 0.220 359 L C -2.446 174.437 176.870 0.022 0.000 1.002 359 L CA -0.905 53.952 54.840 0.028 0.000 1.228 359 L CB 1.211 43.300 42.059 0.050 0.000 1.540 359 L HN -0.203 nan 8.230 nan 0.000 0.655 360 P HA -0.297 nan 4.420 nan 0.000 0.219 360 P C 1.646 178.920 177.300 -0.042 0.000 1.158 360 P CA 2.766 65.843 63.100 -0.038 0.000 0.895 360 P CB 0.247 31.919 31.700 -0.048 0.000 0.792 361 A N -0.709 122.107 122.820 -0.006 0.000 1.971 361 A HA -0.256 4.064 4.320 0.000 0.000 0.222 361 A C 2.140 179.761 177.584 0.061 0.000 1.182 361 A CA 1.958 54.009 52.037 0.023 0.000 0.649 361 A CB -1.830 17.241 19.000 0.118 0.000 0.818 361 A HN 0.188 nan 8.150 nan 0.000 0.458 362 L N -1.558 119.744 121.223 0.131 0.000 2.261 362 L HA -0.200 4.140 4.340 0.000 0.000 0.216 362 L C 2.633 179.580 176.870 0.128 0.000 1.114 362 L CA 1.441 56.411 54.840 0.216 0.000 0.777 362 L CB -0.517 41.657 42.059 0.192 0.000 0.910 362 L HN 0.380 nan 8.230 nan 0.000 0.440 363 R N 0.856 121.317 120.500 -0.066 0.000 2.127 363 R HA -0.192 4.148 4.340 0.000 0.000 0.238 363 R C 2.020 178.222 176.300 -0.164 0.000 1.134 363 R CA 1.504 57.441 56.100 -0.272 0.000 0.975 363 R CB -0.188 29.906 30.300 -0.344 0.000 0.865 363 R HN 0.304 nan 8.270 nan 0.000 0.447 364 Q N -1.597 118.003 119.800 -0.334 0.000 2.451 364 Q HA 0.121 4.461 4.340 0.000 0.000 0.206 364 Q C 0.217 175.839 176.000 -0.629 0.000 0.947 364 Q CA 0.716 56.198 55.803 -0.535 0.000 0.937 364 Q CB 0.324 28.541 28.738 -0.869 0.000 1.025 364 Q HN 0.328 nan 8.270 nan 0.000 0.511 365 F N -1.767 118.261 119.950 0.131 0.000 2.746 365 F HA 0.385 4.912 4.527 0.000 0.000 0.320 365 F C 1.071 176.982 175.800 0.186 0.000 1.097 365 F CA -0.253 57.805 58.000 0.097 0.000 1.195 365 F CB 0.374 39.409 39.000 0.058 0.000 1.056 365 F HN -0.069 nan 8.300 nan 0.000 0.562 366 G N 2.347 111.390 108.800 0.405 0.000 2.372 366 G HA2 -0.264 3.696 3.960 0.000 0.000 0.297 366 G HA3 -0.264 3.696 3.960 0.000 0.000 0.297 366 G C -0.573 174.515 174.900 0.313 0.000 1.005 366 G CA 0.101 45.439 45.100 0.397 0.000 1.173 366 G HN 0.349 nan 8.290 nan 0.000 0.511 367 L N 0.276 121.685 121.223 0.309 0.000 2.439 367 L HA 0.640 4.980 4.340 0.000 0.000 0.270 367 L C 0.273 177.253 176.870 0.184 0.000 0.972 367 L CA -0.622 54.356 54.840 0.231 0.000 0.836 367 L CB 2.118 44.310 42.059 0.222 0.000 1.255 367 L HN 0.318 nan 8.230 nan 0.000 0.404 368 S N 2.181 117.962 115.700 0.133 0.000 2.748 368 S HA 0.992 5.462 4.470 0.000 0.000 0.299 368 S C -0.755 173.866 174.600 0.035 0.000 1.119 368 S CA 0.160 58.406 58.200 0.075 0.000 0.997 368 S CB 1.958 65.182 63.200 0.040 0.000 1.223 368 S HN 0.800 nan 8.310 nan 0.000 0.541 369 A N 0.525 123.340 122.820 -0.009 0.000 2.583 369 A HA 0.667 4.987 4.320 0.000 0.000 0.292 369 A C -1.838 175.712 177.584 -0.056 0.000 1.045 369 A CA -0.615 51.367 52.037 -0.090 0.000 0.672 369 A CB 1.004 19.902 19.000 -0.170 0.000 1.283 369 A HN 0.703 nan 8.150 nan 0.000 0.419 370 Q N -0.259 119.499 119.800 -0.070 0.000 2.435 370 Q HA 0.430 4.770 4.340 0.000 0.000 0.282 370 Q C -2.080 173.931 176.000 0.019 0.000 1.020 370 Q CA -0.534 55.267 55.803 -0.005 0.000 0.820 370 Q CB 3.000 31.767 28.738 0.048 0.000 1.436 370 Q HN 0.786 nan 8.270 nan 0.000 0.395 371 Y N 1.441 121.653 120.300 -0.146 0.000 2.326 371 Y HA 0.536 5.086 4.550 0.000 0.000 0.329 371 Y C -1.284 174.474 175.900 -0.237 0.000 0.973 371 Y CA -0.890 57.094 58.100 -0.193 0.000 1.162 371 Y CB 1.114 39.500 38.460 -0.124 0.000 1.147 371 Y HN 0.367 nan 8.280 nan 0.000 0.456 372 V N 7.586 127.217 119.914 -0.472 0.000 2.304 372 V HA 0.225 4.345 4.120 0.000 0.000 0.278 372 V C -0.490 175.245 176.094 -0.599 0.000 1.018 372 V CA -0.787 61.171 62.300 -0.571 0.000 0.814 372 V CB 1.081 32.614 31.823 -0.484 0.000 1.021 372 V HN 0.557 nan 8.190 nan 0.000 0.440 373 V N 6.886 126.455 119.914 -0.575 0.000 2.368 373 V HA 0.359 4.479 4.120 0.000 0.000 0.266 373 V C 0.070 176.002 176.094 -0.270 0.000 1.045 373 V CA -0.236 61.842 62.300 -0.370 0.000 0.899 373 V CB 1.253 32.878 31.823 -0.329 0.000 1.006 373 V HN 0.626 nan 8.190 nan 0.000 0.470 374 L N 6.564 127.737 121.223 -0.083 0.000 2.262 374 L HA 0.481 4.821 4.340 0.000 0.000 0.288 374 L C 0.060 176.982 176.870 0.087 0.000 1.035 374 L CA -0.370 54.428 54.840 -0.071 0.000 0.820 374 L CB 0.523 42.613 42.059 0.052 0.000 1.204 374 L HN 0.547 nan 8.230 nan 0.000 0.424 375 Y N 1.878 122.138 120.300 -0.067 0.000 2.245 375 Y HA 0.049 4.599 4.550 0.000 0.000 0.355 375 Y C 1.158 177.041 175.900 -0.029 0.000 1.278 375 Y CA -0.984 57.086 58.100 -0.050 0.000 1.593 375 Y CB 0.373 38.788 38.460 -0.074 0.000 1.393 375 Y HN 0.527 nan 8.280 nan 0.000 0.662 376 R N 1.464 122.059 120.500 0.159 0.000 2.504 376 R HA -0.177 4.163 4.340 0.000 0.000 0.291 376 R C -0.033 176.304 176.300 0.063 0.000 0.974 376 R CA 0.822 56.970 56.100 0.080 0.000 1.077 376 R CB -0.213 30.114 30.300 0.044 0.000 0.926 376 R HN 0.899 nan 8.270 nan 0.000 0.407 377 N N 0.828 119.556 118.700 0.047 0.000 2.895 377 N HA -0.193 4.547 4.740 0.000 0.000 0.237 377 N C 0.042 175.563 175.510 0.017 0.000 0.934 377 N CA 1.634 54.702 53.050 0.030 0.000 0.984 377 N CB -1.197 37.303 38.487 0.021 0.000 1.089 377 N HN 0.836 nan 8.380 nan 0.000 0.604 378 G N 0.413 109.223 108.800 0.015 0.000 2.265 378 G HA2 0.315 4.276 3.960 0.000 0.000 0.240 378 G HA3 0.315 4.276 3.960 0.000 0.000 0.240 378 G C -0.112 174.775 174.900 -0.021 0.000 1.270 378 G CA 0.045 45.122 45.100 -0.038 0.000 0.901 378 G HN 0.392 nan 8.290 nan 0.000 0.507 379 I N 2.065 122.611 120.570 -0.040 0.000 2.465 379 I HA 0.357 4.527 4.170 0.000 0.000 0.291 379 I C -1.127 174.992 176.117 0.003 0.000 1.014 379 I CA -1.305 60.000 61.300 0.009 0.000 1.093 379 I CB 1.856 39.864 38.000 0.015 0.000 1.267 379 I HN 0.464 nan 8.210 nan 0.000 0.431 380 Y N 7.797 128.054 120.300 -0.072 0.000 2.691 380 Y HA 0.261 4.811 4.550 0.000 0.000 0.338 380 Y C 0.670 176.503 175.900 -0.113 0.000 1.148 380 Y CA -1.180 56.833 58.100 -0.144 0.000 1.430 380 Y CB -0.153 38.258 38.460 -0.083 0.000 1.303 380 Y HN 0.642 nan 8.280 nan 0.000 0.499 381 S N 5.337 121.109 115.700 0.120 0.000 2.525 381 S HA -0.002 4.468 4.470 0.000 0.000 0.282 381 S C -2.591 172.133 174.600 0.208 0.000 1.324 381 S CA -1.110 57.144 58.200 0.090 0.000 1.025 381 S CB -0.115 63.067 63.200 -0.030 0.000 0.820 381 S HN 0.504 nan 8.310 nan 0.000 0.514 382 P HA 0.097 nan 4.420 nan 0.000 0.261 382 P C -0.166 177.345 177.300 0.351 0.000 1.173 382 P CA 0.882 64.130 63.100 0.247 0.000 0.760 382 P CB 0.065 31.857 31.700 0.152 0.000 0.783 383 H N 1.023 120.145 119.070 0.086 0.000 2.987 383 H HA 0.564 5.120 4.556 0.000 0.000 0.316 383 H C -1.671 173.734 175.328 0.128 0.000 1.380 383 H CA -1.028 55.031 56.048 0.018 0.000 1.160 383 H CB 0.167 29.901 29.762 -0.047 0.000 1.865 383 H HN 0.606 nan 8.280 nan 0.000 0.521 384 W N 0.683 121.948 121.300 -0.059 0.000 3.047 384 W HA 0.620 5.280 4.660 0.000 0.000 0.341 384 W C -1.769 174.745 176.519 -0.009 0.000 1.225 384 W CA -1.042 56.243 57.345 -0.101 0.000 1.150 384 W CB 0.899 30.344 29.460 -0.026 0.000 1.470 384 W HN 0.573 nan 8.180 nan 0.000 0.578 385 N N 2.451 121.264 118.700 0.187 0.000 2.527 385 N HA 0.192 4.932 4.740 0.000 0.000 0.236 385 N C 0.629 176.294 175.510 0.258 0.000 0.999 385 N CA -0.536 52.584 53.050 0.117 0.000 0.935 385 N CB 1.340 39.883 38.487 0.093 0.000 1.132 385 N HN 0.324 nan 8.380 nan 0.000 0.511 386 L N 2.785 124.137 121.223 0.215 0.000 2.034 386 L HA -0.260 4.080 4.340 0.000 0.000 0.217 386 L C 1.149 178.141 176.870 0.203 0.000 1.077 386 L CA 1.900 56.916 54.840 0.292 0.000 0.769 386 L CB -0.378 41.788 42.059 0.178 0.000 0.890 386 L HN 0.718 nan 8.230 nan 0.000 0.435 387 N N -2.243 116.552 118.700 0.160 0.000 2.497 387 N HA 0.556 5.296 4.740 0.000 0.000 0.284 387 N C -0.544 175.075 175.510 0.181 0.000 1.459 387 N CA 0.381 53.531 53.050 0.166 0.000 0.899 387 N CB 0.899 39.518 38.487 0.220 0.000 1.316 387 N HN 0.157 nan 8.380 nan 0.000 0.500 388 A N -0.157 122.739 122.820 0.127 0.000 2.608 388 A HA 0.534 4.854 4.320 0.000 0.000 0.292 388 A C -1.555 176.061 177.584 0.053 0.000 1.066 388 A CA -0.933 51.165 52.037 0.102 0.000 0.676 388 A CB 0.884 19.969 19.000 0.142 0.000 1.277 388 A HN 0.160 nan 8.150 nan 0.000 0.413 389 N N 0.741 119.458 118.700 0.027 0.000 2.530 389 N HA 0.582 5.322 4.740 0.000 0.000 0.277 389 N C -0.554 174.967 175.510 0.018 0.000 1.168 389 N CA 0.132 53.174 53.050 -0.013 0.000 0.979 389 N CB 1.477 39.940 38.487 -0.039 0.000 1.141 389 N HN 0.544 nan 8.380 nan 0.000 0.459 390 S N 0.269 115.969 115.700 0.001 0.000 2.500 390 S HA 0.426 4.896 4.470 0.000 0.000 0.301 390 S C -0.692 173.921 174.600 0.021 0.000 1.092 390 S CA -0.746 57.478 58.200 0.039 0.000 1.030 390 S CB 2.143 65.368 63.200 0.042 0.000 1.031 390 S HN 0.316 nan 8.310 nan 0.000 0.483 391 V N 5.182 125.140 119.914 0.073 0.000 2.380 391 V HA 0.507 4.627 4.120 0.000 0.000 0.286 391 V C -0.875 175.306 176.094 0.144 0.000 1.015 391 V CA -0.650 61.669 62.300 0.032 0.000 0.834 391 V CB 0.399 32.185 31.823 -0.062 0.000 1.009 391 V HN 0.873 nan 8.190 nan 0.000 0.428 392 I N 6.726 127.348 120.570 0.087 0.000 2.474 392 I HA 0.312 4.482 4.170 0.000 0.000 0.287 392 I C -0.909 175.332 176.117 0.206 0.000 1.048 392 I CA -0.410 60.987 61.300 0.161 0.000 1.383 392 I CB 1.151 39.133 38.000 -0.030 0.000 1.412 392 I HN 0.710 nan 8.210 nan 0.000 0.531 393 Y N 6.485 126.909 120.300 0.206 0.000 2.445 393 Y HA 0.379 4.929 4.550 0.000 0.000 0.332 393 Y C -0.675 175.377 175.900 0.253 0.000 1.037 393 Y CA -0.867 57.338 58.100 0.174 0.000 1.296 393 Y CB 0.857 39.436 38.460 0.198 0.000 1.099 393 Y HN 0.229 nan 8.280 nan 0.000 0.496 394 V N 5.321 125.086 119.914 -0.248 0.000 2.493 394 V HA 0.025 4.145 4.120 0.000 0.000 0.292 394 V C 1.092 176.943 176.094 -0.404 0.000 1.016 394 V CA 1.363 63.577 62.300 -0.144 0.000 1.097 394 V CB 0.511 32.279 31.823 -0.093 0.000 0.947 394 V HN 0.902 nan 8.190 nan 0.000 0.479 395 T N 2.285 116.772 114.554 -0.112 0.000 3.069 395 T HA 0.319 4.669 4.350 0.000 0.000 0.252 395 T C 0.429 175.159 174.700 0.050 0.000 1.053 395 T CA -0.252 61.817 62.100 -0.052 0.000 0.964 395 T CB 0.142 69.080 68.868 0.116 0.000 1.005 395 T HN 0.635 nan 8.240 nan 0.000 0.532 396 R N -0.777 119.762 120.500 0.065 0.000 2.833 396 R HA 0.457 4.797 4.340 0.000 0.000 0.259 396 R C 0.125 176.477 176.300 0.087 0.000 1.047 396 R CA 0.311 56.462 56.100 0.085 0.000 0.916 396 R CB 0.494 30.864 30.300 0.118 0.000 1.259 396 R HN 0.461 nan 8.270 nan 0.000 0.482 397 G N 2.629 111.471 108.800 0.070 0.000 2.539 397 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 397 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 397 G C -0.981 173.953 174.900 0.057 0.000 1.233 397 G CA 0.469 45.609 45.100 0.067 0.000 0.936 397 G HN 0.759 nan 8.290 nan 0.000 0.571 398 K N -1.048 119.388 120.400 0.060 0.000 2.597 398 K HA 0.619 4.939 4.320 0.000 0.000 0.282 398 K C -0.413 176.220 176.600 0.054 0.000 0.975 398 K CA -0.075 56.242 56.287 0.050 0.000 0.867 398 K CB 1.355 33.882 32.500 0.045 0.000 1.465 398 K HN 2.148 nan 8.250 nan 0.000 0.417 399 G N 1.436 110.265 108.800 0.047 0.000 2.601 399 G HA2 0.410 4.370 3.960 0.000 0.000 0.291 399 G HA3 0.410 4.370 3.960 0.000 0.000 0.291 399 G C -2.106 172.826 174.900 0.053 0.000 1.456 399 G CA -0.899 44.230 45.100 0.049 0.000 0.804 399 G HN 0.464 nan 8.290 nan 0.000 0.499 400 R N -0.506 120.029 120.500 0.057 0.000 2.390 400 R HA 0.652 4.992 4.340 0.000 0.000 0.291 400 R C -0.795 175.552 176.300 0.077 0.000 1.070 400 R CA -0.140 56.003 56.100 0.072 0.000 1.014 400 R CB 1.198 31.532 30.300 0.057 0.000 1.007 400 R HN 0.400 nan 8.270 nan 0.000 0.466 401 V N 5.770 125.763 119.914 0.131 0.000 2.567 401 V HA 0.459 4.579 4.120 0.000 0.000 0.298 401 V C -0.460 175.765 176.094 0.218 0.000 1.047 401 V CA -0.791 61.576 62.300 0.112 0.000 0.880 401 V CB 1.731 33.554 31.823 -0.001 0.000 1.009 401 V HN 0.767 nan 8.190 nan 0.000 0.429 402 R N 3.007 123.589 120.500 0.136 0.000 2.604 402 R HA 0.903 5.243 4.340 0.000 0.000 0.287 402 R C -1.364 175.000 176.300 0.107 0.000 0.970 402 R CA -0.795 55.391 56.100 0.144 0.000 0.946 402 R CB 2.440 32.789 30.300 0.082 0.000 1.127 402 R HN 0.460 nan 8.270 nan 0.000 0.473 403 V N 2.678 122.665 119.914 0.122 0.000 2.612 403 V HA 0.295 4.415 4.120 0.000 0.000 0.301 403 V C -0.704 175.391 176.094 0.002 0.000 1.059 403 V CA -0.836 61.510 62.300 0.076 0.000 0.886 403 V CB 2.011 33.913 31.823 0.130 0.000 1.007 403 V HN 0.462 nan 8.190 nan 0.000 0.426 404 V N 4.354 124.223 119.914 -0.074 0.000 2.628 404 V HA 0.575 4.695 4.120 0.000 0.000 0.306 404 V C -0.021 175.828 176.094 -0.409 0.000 1.045 404 V CA -0.782 61.410 62.300 -0.181 0.000 0.905 404 V CB 2.080 33.841 31.823 -0.104 0.000 0.997 404 V HN 1.065 nan 8.190 nan 0.000 0.436 408 G N 0.958 109.688 108.800 -0.117 0.000 2.255 408 G HA2 -0.206 3.755 3.960 0.000 0.000 0.196 408 G HA3 -0.206 3.755 3.960 0.000 0.000 0.196 408 G C -0.234 174.614 174.900 -0.087 0.000 0.998 408 G CA -0.005 45.042 45.100 -0.089 0.000 0.656 408 G HN 0.313 nan 8.290 nan 0.000 0.490 409 N N 0.815 119.454 118.700 -0.101 0.000 2.415 409 N HA 0.484 5.224 4.740 0.000 0.000 0.248 409 N C 0.366 175.817 175.510 -0.098 0.000 1.271 409 N CA 0.310 53.310 53.050 -0.084 0.000 0.913 409 N CB 0.819 39.261 38.487 -0.075 0.000 1.129 409 N HN 0.490 nan 8.380 nan 0.000 0.444 410 A N 1.388 124.172 122.820 -0.060 0.000 2.774 410 A HA 0.204 4.525 4.320 0.000 0.000 0.326 410 A C 1.345 178.919 177.584 -0.015 0.000 1.478 410 A CA -0.745 51.269 52.037 -0.039 0.000 1.099 410 A CB -0.560 18.428 19.000 -0.021 0.000 1.148 410 A HN 0.664 nan 8.150 nan 0.000 0.519 411 V N -0.000 119.904 119.914 -0.015 0.000 2.546 411 V HA -0.031 4.089 4.120 0.000 0.000 0.254 411 V C 0.508 176.701 176.094 0.164 0.000 1.076 411 V CA 1.601 63.937 62.300 0.060 0.000 1.087 411 V CB -1.136 30.744 31.823 0.094 0.000 0.674 411 V HN 0.766 nan 8.190 nan 0.000 0.470 412 F N 0.525 120.475 119.950 -0.001 0.000 2.604 412 F HA 0.610 5.137 4.527 0.000 0.000 0.316 412 F C -1.317 174.480 175.800 -0.004 0.000 1.136 412 F CA -1.224 56.780 58.000 0.006 0.000 0.989 412 F CB 1.957 40.969 39.000 0.020 0.000 1.258 412 F HN 0.082 nan 8.300 nan 0.000 0.451 413 D N 3.978 124.201 120.400 -0.295 0.000 2.668 413 D HA 0.535 5.175 4.640 0.000 0.000 0.247 413 D C -0.554 175.602 176.300 -0.240 0.000 1.268 413 D CA 0.172 54.114 54.000 -0.096 0.000 0.842 413 D CB 0.400 41.163 40.800 -0.062 0.000 1.399 413 D HN 0.840 nan 8.370 nan 0.000 0.530 414 G N 0.586 109.275 108.800 -0.185 0.000 3.021 414 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 414 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 414 G C -1.071 173.915 174.900 0.143 0.000 1.291 414 G CA -0.799 44.236 45.100 -0.108 0.000 0.834 414 G HN 0.157 nan 8.290 nan 0.000 0.564 415 E N 0.004 120.270 120.200 0.111 0.000 2.115 415 E HA 0.369 4.719 4.350 0.000 0.000 0.282 415 E C -1.226 175.465 176.600 0.152 0.000 0.987 415 E CA -0.541 55.928 56.400 0.115 0.000 0.797 415 E CB 2.292 32.030 29.700 0.064 0.000 1.086 415 E HN 0.159 nan 8.360 nan 0.000 0.397 416 L N 4.829 126.125 121.223 0.123 0.000 2.262 416 L HA 0.271 4.611 4.340 0.000 0.000 0.288 416 L C -0.093 176.794 176.870 0.029 0.000 1.035 416 L CA -0.130 54.751 54.840 0.067 0.000 0.820 416 L CB 0.351 42.387 42.059 -0.039 0.000 1.204 416 L HN 0.474 nan 8.230 nan 0.000 0.424 417 R N 3.741 124.263 120.500 0.038 0.000 2.782 417 R HA 0.599 4.939 4.340 0.000 0.000 0.258 417 R C -0.150 176.151 176.300 0.001 0.000 1.055 417 R CA -1.010 55.106 56.100 0.027 0.000 1.065 417 R CB 0.724 31.048 30.300 0.040 0.000 1.172 417 R HN 0.594 nan 8.270 nan 0.000 0.510 418 R N -0.042 120.457 120.500 -0.002 0.000 2.697 418 R HA 0.036 4.376 4.340 0.000 0.000 0.265 418 R C 0.458 176.742 176.300 -0.026 0.000 1.009 418 R CA 1.824 57.899 56.100 -0.043 0.000 1.099 418 R CB -0.140 30.160 30.300 0.001 0.000 0.965 418 R HN 0.985 nan 8.270 nan 0.000 0.428 419 G N 1.570 110.316 108.800 -0.091 0.000 2.179 419 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 419 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 419 G C -0.086 174.954 174.900 0.233 0.000 0.977 419 G CA 0.497 45.670 45.100 0.121 0.000 0.641 419 G HN 0.635 nan 8.290 nan 0.000 0.533 420 Q N -0.819 119.038 119.800 0.094 0.000 2.193 420 Q HA 0.768 5.108 4.340 0.000 0.000 0.246 420 Q C -0.755 175.372 176.000 0.211 0.000 0.959 420 Q CA -0.786 55.126 55.803 0.181 0.000 0.904 420 Q CB 2.193 30.986 28.738 0.091 0.000 1.238 420 Q HN 0.348 nan 8.270 nan 0.000 0.469 421 L N 2.104 123.472 121.223 0.241 0.000 2.409 421 L HA 0.537 4.877 4.340 0.000 0.000 0.272 421 L C -1.969 174.894 176.870 -0.011 0.000 0.980 421 L CA -0.655 54.254 54.840 0.115 0.000 0.826 421 L CB 1.808 43.842 42.059 -0.041 0.000 1.268 421 L HN 0.523 nan 8.230 nan 0.000 0.407 422 L N 5.358 126.527 121.223 -0.089 0.000 2.386 422 L HA 0.758 5.098 4.340 0.000 0.000 0.271 422 L C -1.294 175.492 176.870 -0.139 0.000 0.993 422 L CA -0.430 54.298 54.840 -0.186 0.000 0.819 422 L CB 2.311 44.150 42.059 -0.367 0.000 1.294 422 L HN 0.383 nan 8.230 nan 0.000 0.414 423 V N 5.011 124.852 119.914 -0.123 0.000 2.472 423 V HA 0.556 4.676 4.120 0.000 0.000 0.290 423 V C -0.557 175.488 176.094 -0.081 0.000 1.037 423 V CA -0.595 61.652 62.300 -0.088 0.000 0.908 423 V CB 1.754 33.535 31.823 -0.070 0.000 0.985 423 V HN 0.518 nan 8.190 nan 0.000 0.454 424 V N 6.575 126.445 119.914 -0.072 0.000 2.340 424 V HA 0.319 4.439 4.120 0.000 0.000 0.277 424 V C -2.436 173.587 176.094 -0.118 0.000 1.017 424 V CA -1.855 60.413 62.300 -0.053 0.000 0.820 424 V CB 1.379 33.179 31.823 -0.038 0.000 1.028 424 V HN 0.725 nan 8.190 nan 0.000 0.436 425 P HA -0.021 nan 4.420 nan 0.000 0.267 425 P C 1.048 178.174 177.300 -0.290 0.000 1.201 425 P CA 0.351 63.134 63.100 -0.529 0.000 0.775 425 P CB 0.673 31.518 31.700 -1.424 0.000 0.854 426 Q N 3.083 122.768 119.800 -0.191 0.000 2.028 426 Q HA -0.352 3.988 4.340 0.000 0.000 0.215 426 Q C 0.855 176.906 176.000 0.085 0.000 1.041 426 Q CA 2.741 58.526 55.803 -0.030 0.000 0.897 426 Q CB -0.596 28.125 28.738 -0.028 0.000 1.017 426 Q HN 0.502 nan 8.270 nan 0.000 0.418 427 N N -1.245 117.507 118.700 0.087 0.000 2.280 427 N HA 0.150 4.890 4.740 0.000 0.000 0.192 427 N C -0.611 175.027 175.510 0.214 0.000 1.109 427 N CA -0.521 52.599 53.050 0.117 0.000 0.855 427 N CB 0.222 38.699 38.487 -0.017 0.000 0.974 427 N HN 0.137 nan 8.380 nan 0.000 0.482 428 F N 1.743 121.687 119.950 -0.010 0.000 2.607 428 F HA -0.017 4.510 4.527 0.000 0.000 0.374 428 F C 0.678 176.492 175.800 0.023 0.000 1.104 428 F CA -0.667 57.323 58.000 -0.017 0.000 1.296 428 F CB 0.587 39.579 39.000 -0.012 0.000 1.085 428 F HN -0.230 nan 8.300 nan 0.000 0.584 429 V N 5.720 125.717 119.914 0.138 0.000 2.461 429 V HA 0.285 4.405 4.120 0.000 0.000 0.275 429 V C -0.023 176.087 176.094 0.028 0.000 1.047 429 V CA -0.407 61.968 62.300 0.125 0.000 0.955 429 V CB 1.350 33.239 31.823 0.110 0.000 0.988 429 V HN 0.531 nan 8.190 nan 0.000 0.471 430 V N 4.237 124.088 119.914 -0.105 0.000 3.074 430 V HA 1.025 5.145 4.120 0.000 0.000 0.314 430 V C -0.346 175.687 176.094 -0.102 0.000 1.117 430 V CA -0.137 62.083 62.300 -0.135 0.000 1.014 430 V CB 2.311 34.008 31.823 -0.210 0.000 1.057 430 V HN 1.161 nan 8.190 nan 0.000 0.438 431 A N 3.593 126.418 122.820 0.009 0.000 2.547 431 A HA 0.907 5.227 4.320 0.000 0.000 0.297 431 A C -1.414 176.216 177.584 0.077 0.000 1.056 431 A CA -0.616 51.485 52.037 0.106 0.000 0.688 431 A CB 1.937 21.005 19.000 0.113 0.000 1.282 431 A HN 0.817 nan 8.150 nan 0.000 0.400 432 E N 0.291 120.565 120.200 0.123 0.000 2.336 432 E HA 0.699 5.049 4.350 0.000 0.000 0.267 432 E C -0.866 175.807 176.600 0.121 0.000 0.906 432 E CA -0.590 55.867 56.400 0.094 0.000 0.781 432 E CB 2.089 31.840 29.700 0.085 0.000 1.261 432 E HN 0.581 nan 8.360 nan 0.000 0.436 433 Q N 0.863 120.715 119.800 0.087 0.000 2.334 433 Q HA 0.443 4.783 4.340 0.000 0.000 0.249 433 Q C -0.582 175.459 176.000 0.068 0.000 0.909 433 Q CA -0.588 55.259 55.803 0.073 0.000 0.823 433 Q CB 1.265 30.036 28.738 0.056 0.000 1.353 433 Q HN 0.772 nan 8.270 nan 0.000 0.433 434 G N 1.683 110.527 108.800 0.073 0.000 2.568 434 G HA2 0.287 4.248 3.960 0.000 0.000 0.231 434 G HA3 0.287 4.248 3.960 0.000 0.000 0.231 434 G C 0.335 175.272 174.900 0.061 0.000 1.261 434 G CA 0.370 45.517 45.100 0.077 0.000 0.855 434 G HN 0.688 nan 8.290 nan 0.000 0.576 435 G N -0.579 108.258 108.800 0.061 0.000 2.945 435 G HA2 0.391 4.351 3.960 0.000 0.000 0.156 435 G HA3 0.391 4.351 3.960 0.000 0.000 0.156 435 G C 0.863 175.789 174.900 0.044 0.000 1.375 435 G CA 0.117 45.245 45.100 0.048 0.000 1.039 435 G HN 0.490 nan 8.290 nan 0.000 0.586 436 E N 0.604 120.826 120.200 0.037 0.000 1.987 436 E HA -0.190 4.160 4.350 0.000 0.000 0.214 436 E C 2.605 179.224 176.600 0.031 0.000 1.012 436 E CA 1.667 58.085 56.400 0.030 0.000 0.881 436 E CB -0.530 29.185 29.700 0.026 0.000 0.806 436 E HN 0.597 nan 8.360 nan 0.000 0.516 437 Q N 0.778 120.598 119.800 0.033 0.000 2.435 437 Q HA 0.099 4.439 4.340 0.000 0.000 0.207 437 Q C 0.905 176.933 176.000 0.047 0.000 0.956 437 Q CA 1.098 56.919 55.803 0.030 0.000 0.917 437 Q CB 0.417 29.172 28.738 0.028 0.000 0.997 437 Q HN 0.297 nan 8.270 nan 0.000 0.497 438 G N 0.527 109.365 108.800 0.063 0.000 2.316 438 G HA2 0.180 4.140 3.960 0.000 0.000 0.349 438 G HA3 0.180 4.140 3.960 0.000 0.000 0.349 438 G C -2.199 172.759 174.900 0.098 0.000 1.274 438 G CA -0.398 44.756 45.100 0.091 0.000 1.018 438 G HN 0.309 nan 8.290 nan 0.000 0.486 439 L N -0.012 121.285 121.223 0.124 0.000 2.482 439 L HA 0.857 5.197 4.340 0.000 0.000 0.263 439 L C -0.922 176.065 176.870 0.195 0.000 0.957 439 L CA -0.551 54.381 54.840 0.154 0.000 0.836 439 L CB 1.999 44.155 42.059 0.161 0.000 1.324 439 L HN 0.795 nan 8.230 nan 0.000 0.406 440 E N 4.360 124.700 120.200 0.233 0.000 2.290 440 E HA 0.606 4.956 4.350 0.000 0.000 0.274 440 E C -1.992 174.825 176.600 0.361 0.000 0.889 440 E CA -0.577 55.963 56.400 0.235 0.000 0.760 440 E CB 2.525 32.352 29.700 0.212 0.000 1.206 440 E HN 0.527 nan 8.360 nan 0.000 0.419 441 Y N -1.140 119.293 120.300 0.223 0.000 2.656 441 Y HA 0.679 5.229 4.550 0.000 0.000 0.334 441 Y C -1.811 174.273 175.900 0.305 0.000 1.179 441 Y CA -1.235 56.982 58.100 0.194 0.000 1.050 441 Y CB 0.838 39.357 38.460 0.098 0.000 1.308 441 Y HN 0.303 nan 8.280 nan 0.000 0.456 442 V N 2.053 122.148 119.914 0.302 0.000 2.680 442 V HA 0.829 4.949 4.120 0.000 0.000 0.309 442 V C -1.505 174.724 176.094 0.226 0.000 1.052 442 V CA -0.852 61.525 62.300 0.129 0.000 0.908 442 V CB 1.825 33.623 31.823 -0.042 0.000 1.001 442 V HN 0.800 nan 8.190 nan 0.000 0.431 443 V N 6.987 126.951 119.914 0.085 0.000 2.409 443 V HA 0.502 4.622 4.120 0.000 0.000 0.291 443 V C -0.713 175.390 176.094 0.015 0.000 1.020 443 V CA -0.432 61.974 62.300 0.178 0.000 0.848 443 V CB 1.293 33.249 31.823 0.222 0.000 0.990 443 V HN 0.725 nan 8.190 nan 0.000 0.430 444 F N 3.885 123.877 119.950 0.070 0.000 2.405 444 F HA 0.537 5.064 4.527 0.000 0.000 0.355 444 F C 0.638 176.460 175.800 0.036 0.000 1.121 444 F CA -0.559 57.463 58.000 0.036 0.000 1.112 444 F CB 1.018 40.014 39.000 -0.006 0.000 1.126 444 F HN 0.291 nan 8.300 nan 0.000 0.481 445 K N 1.328 121.836 120.400 0.181 0.000 2.323 445 K HA 0.331 4.651 4.320 0.000 0.000 0.259 445 K C -0.244 176.443 176.600 0.144 0.000 0.947 445 K CA -0.805 55.564 56.287 0.137 0.000 0.819 445 K CB 1.642 34.201 32.500 0.099 0.000 1.109 445 K HN 0.610 nan 8.250 nan 0.000 0.429 446 T N 0.541 115.172 114.554 0.128 0.000 3.474 446 T HA 0.105 4.455 4.350 0.000 0.000 0.270 446 T C -0.306 174.505 174.700 0.185 0.000 1.079 446 T CA -0.236 61.943 62.100 0.132 0.000 1.110 446 T CB -0.781 68.134 68.868 0.078 0.000 1.087 446 T HN 0.813 nan 8.240 nan 0.000 0.784 447 H N 1.636 120.734 119.070 0.046 0.000 3.704 447 H HA 0.010 4.566 4.556 0.000 0.000 0.456 447 H C 0.736 176.038 175.328 -0.043 0.000 1.737 447 H CA -0.612 55.411 56.048 -0.041 0.000 1.659 447 H CB 0.459 30.164 29.762 -0.094 0.000 2.935 447 H HN 0.700 nan 8.280 nan 0.000 0.408 448 H N 3.111 122.392 119.070 0.351 0.000 2.466 448 H HA -0.138 4.418 4.556 0.000 0.000 0.297 448 H C 0.548 175.871 175.328 -0.008 0.000 1.113 448 H CA 1.946 58.090 56.048 0.160 0.000 1.273 448 H CB 0.099 29.960 29.762 0.165 0.000 1.371 448 H HN 0.404 nan 8.280 nan 0.000 0.528 449 N N 0.216 118.702 118.700 -0.357 0.000 2.687 449 N HA 0.332 5.073 4.740 0.000 0.000 0.275 449 N C -0.983 174.196 175.510 -0.552 0.000 1.789 449 N CA 0.286 53.172 53.050 -0.273 0.000 0.806 449 N CB 0.262 38.735 38.487 -0.022 0.000 1.256 449 N HN 0.631 nan 8.380 nan 0.000 0.500 450 A N 0.244 122.832 122.820 -0.386 0.000 2.507 450 A HA 0.414 4.734 4.320 0.000 0.000 0.235 450 A C -0.195 177.314 177.584 -0.125 0.000 1.070 450 A CA 0.152 52.050 52.037 -0.232 0.000 0.768 450 A CB 0.399 19.372 19.000 -0.046 0.000 1.011 450 A HN 0.268 nan 8.150 nan 0.000 0.502 451 V N 2.014 121.891 119.914 -0.062 0.000 2.638 451 V HA 0.575 4.695 4.120 0.000 0.000 0.306 451 V C 0.162 176.248 176.094 -0.014 0.000 1.052 451 V CA 0.006 62.291 62.300 -0.025 0.000 0.885 451 V CB 1.856 33.664 31.823 -0.025 0.000 0.999 451 V HN 1.258 nan 8.190 nan 0.000 0.424 452 S N 2.766 118.460 115.700 -0.010 0.000 2.689 452 S HA 0.914 5.384 4.470 0.000 0.000 0.306 452 S C -0.475 174.006 174.600 -0.199 0.000 1.104 452 S CA -0.748 57.406 58.200 -0.077 0.000 0.973 452 S CB 2.100 65.350 63.200 0.084 0.000 1.121 452 S HN 0.871 nan 8.310 nan 0.000 0.523 453 S N 0.401 115.819 115.700 -0.470 0.000 2.543 453 S HA 0.609 5.079 4.470 0.000 0.000 0.271 453 S C -1.895 172.285 174.600 -0.701 0.000 1.148 453 S CA -0.863 56.956 58.200 -0.636 0.000 0.914 453 S CB 0.669 63.416 63.200 -0.755 0.000 1.096 453 S HN 0.896 nan 8.310 nan 0.000 0.471 454 Y N 2.918 122.977 120.300 -0.401 0.000 2.377 454 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 454 Y C 1.218 176.967 175.900 -0.251 0.000 1.011 454 Y CA -1.260 56.679 58.100 -0.268 0.000 1.093 454 Y CB 0.189 38.545 38.460 -0.174 0.000 1.201 454 Y HN 0.539 nan 8.280 nan 0.000 0.455 455 I N 1.229 121.765 120.570 -0.056 0.000 2.229 455 I HA -0.357 3.813 4.170 0.000 0.000 0.250 455 I C 2.201 178.069 176.117 -0.416 0.000 1.096 455 I CA 1.440 62.593 61.300 -0.245 0.000 1.358 455 I CB -0.280 37.542 38.000 -0.298 0.000 1.047 455 I HN 0.704 nan 8.210 nan 0.000 0.422 456 K N 0.423 120.769 120.400 -0.090 0.000 2.113 456 K HA -0.258 4.062 4.320 0.000 0.000 0.208 456 K C 1.748 178.357 176.600 0.015 0.000 1.047 456 K CA 1.606 57.913 56.287 0.034 0.000 0.928 456 K CB -0.528 32.106 32.500 0.224 0.000 0.716 456 K HN 0.409 nan 8.250 nan 0.000 0.446 457 D N 0.014 120.316 120.400 -0.164 0.000 2.194 457 D HA -0.070 4.570 4.640 0.000 0.000 0.204 457 D C 1.786 177.996 176.300 -0.149 0.000 0.964 457 D CA 0.442 54.287 54.000 -0.258 0.000 0.846 457 D CB 0.381 40.773 40.800 -0.679 0.000 0.962 457 D HN -0.111 nan 8.370 nan 0.000 0.490 458 V N 0.572 120.382 119.914 -0.173 0.000 2.490 458 V HA -0.195 3.925 4.120 0.000 0.000 0.250 458 V C 2.239 178.421 176.094 0.147 0.000 1.061 458 V CA 1.180 63.461 62.300 -0.033 0.000 1.064 458 V CB -0.674 31.135 31.823 -0.024 0.000 0.670 458 V HN 0.244 nan 8.190 nan 0.000 0.461 459 F N -0.503 119.457 119.950 0.016 0.000 2.456 459 F HA -0.004 4.523 4.527 0.000 0.000 0.298 459 F C 2.576 178.342 175.800 -0.056 0.000 1.104 459 F CA 0.421 58.420 58.000 -0.002 0.000 1.435 459 F CB -0.027 38.961 39.000 -0.021 0.000 1.078 459 F HN 0.025 nan 8.300 nan 0.000 0.546 460 R N -0.080 120.491 120.500 0.118 0.000 2.246 460 R HA 0.074 4.414 4.340 0.000 0.000 0.199 460 R C 2.085 178.394 176.300 0.014 0.000 0.984 460 R CA 0.759 56.865 56.100 0.010 0.000 1.015 460 R CB -0.089 30.213 30.300 0.004 0.000 0.930 460 R HN 0.179 nan 8.270 nan 0.000 0.475 461 A N 1.349 124.192 122.820 0.038 0.000 1.871 461 A HA 0.142 4.462 4.320 0.000 0.000 0.211 461 A C 1.135 178.751 177.584 0.052 0.000 1.207 461 A CA 0.087 52.145 52.037 0.034 0.000 0.620 461 A CB -0.023 18.991 19.000 0.023 0.000 0.860 461 A HN 0.048 nan 8.150 nan 0.000 0.450 462 I N 1.716 122.339 120.570 0.087 0.000 2.710 462 I HA 0.067 4.237 4.170 0.000 0.000 0.286 462 I C -2.193 173.960 176.117 0.059 0.000 1.181 462 I CA -1.522 59.832 61.300 0.089 0.000 1.430 462 I CB 0.537 38.625 38.000 0.147 0.000 1.367 462 I HN 0.120 nan 8.210 nan 0.000 0.577 463 P HA 0.034 nan 4.420 nan 0.000 0.268 463 P C 0.389 177.700 177.300 0.018 0.000 1.208 463 P CA 0.097 63.214 63.100 0.027 0.000 0.777 463 P CB 0.628 32.343 31.700 0.026 0.000 0.875 464 S N 1.213 116.918 115.700 0.008 0.000 2.359 464 S HA -0.228 4.242 4.470 0.000 0.000 0.223 464 S C 1.528 176.129 174.600 0.003 0.000 1.039 464 S CA 1.536 59.734 58.200 -0.003 0.000 1.042 464 S CB -0.675 62.531 63.200 0.010 0.000 0.915 464 S HN 0.589 nan 8.310 nan 0.000 0.439 465 E N 0.584 120.789 120.200 0.009 0.000 2.033 465 E HA -0.145 4.205 4.350 0.000 0.000 0.199 465 E C 2.080 178.680 176.600 0.000 0.000 1.011 465 E CA 1.557 57.960 56.400 0.005 0.000 0.815 465 E CB -0.407 29.297 29.700 0.007 0.000 0.755 465 E HN 0.291 nan 8.360 nan 0.000 0.451 466 V N 1.843 121.759 119.914 0.004 0.000 2.828 466 V HA -0.207 3.913 4.120 0.000 0.000 0.260 466 V C 2.085 178.176 176.094 -0.006 0.000 1.101 466 V CA 0.960 63.258 62.300 -0.003 0.000 1.123 466 V CB -0.433 31.395 31.823 0.009 0.000 0.704 466 V HN 0.297 nan 8.190 nan 0.000 0.493 467 L N -0.417 120.815 121.223 0.016 0.000 2.168 467 L HA 0.037 4.377 4.340 0.000 0.000 0.203 467 L C 2.420 179.326 176.870 0.060 0.000 1.078 467 L CA 1.685 56.556 54.840 0.052 0.000 0.780 467 L CB -0.580 41.488 42.059 0.015 0.000 0.939 467 L HN 0.369 nan 8.230 nan 0.000 0.451 468 S N 1.068 116.780 115.700 0.021 0.000 2.351 468 S HA -0.196 4.274 4.470 0.000 0.000 0.220 468 S C 1.535 176.139 174.600 0.006 0.000 1.035 468 S CA 1.930 60.143 58.200 0.022 0.000 1.031 468 S CB -0.490 62.714 63.200 0.006 0.000 0.928 468 S HN 0.516 nan 8.310 nan 0.000 0.433 469 N N 1.359 120.045 118.700 -0.023 0.000 2.348 469 N HA -0.007 4.733 4.740 0.000 0.000 0.185 469 N C 1.565 177.013 175.510 -0.102 0.000 1.019 469 N CA 0.943 53.967 53.050 -0.045 0.000 0.880 469 N CB -0.253 38.209 38.487 -0.041 0.000 0.965 469 N HN 0.196 nan 8.380 nan 0.000 0.437 470 S N -0.750 114.844 115.700 -0.176 0.000 2.406 470 S HA -0.000 4.470 4.470 0.000 0.000 0.228 470 S C 0.356 174.584 174.600 -0.621 0.000 1.020 470 S CA 0.793 58.727 58.200 -0.444 0.000 0.965 470 S CB -0.059 62.761 63.200 -0.632 0.000 0.798 470 S HN 0.486 nan 8.310 nan 0.000 0.488 471 Y N 0.625 120.908 120.300 -0.028 0.000 2.738 471 Y HA 0.382 4.932 4.550 0.000 0.000 0.249 471 Y C 0.145 176.027 175.900 -0.029 0.000 1.157 471 Y CA -1.013 57.072 58.100 -0.026 0.000 1.189 471 Y CB -0.307 38.127 38.460 -0.044 0.000 1.262 471 Y HN -0.002 nan 8.280 nan 0.000 0.554 472 N N 1.708 120.450 118.700 0.071 0.000 2.671 472 N HA -0.178 4.562 4.740 0.000 0.000 0.261 472 N C -0.760 174.779 175.510 0.049 0.000 1.053 472 N CA 0.838 53.913 53.050 0.043 0.000 0.732 472 N CB -1.173 37.335 38.487 0.034 0.000 0.887 472 N HN 0.444 nan 8.380 nan 0.000 0.546 473 L N -0.860 120.391 121.223 0.046 0.000 2.391 473 L HA 0.827 5.168 4.340 0.000 0.000 0.266 473 L C 1.391 178.265 176.870 0.007 0.000 1.035 473 L CA -0.959 53.893 54.840 0.021 0.000 0.877 473 L CB 1.110 43.172 42.059 0.006 0.000 1.504 473 L HN 0.206 nan 8.230 nan 0.000 0.503 474 G N -1.172 107.626 108.800 -0.003 0.000 2.473 474 G HA2 0.285 4.245 3.960 0.000 0.000 0.321 474 G HA3 0.285 4.245 3.960 0.000 0.000 0.321 474 G C -0.059 174.840 174.900 -0.002 0.000 1.200 474 G CA -0.333 44.767 45.100 -0.001 0.000 0.963 474 G HN 0.653 nan 8.290 nan 0.000 0.483 475 Q N 0.030 119.833 119.800 0.005 0.000 2.308 475 Q HA -0.183 4.157 4.340 0.000 0.000 0.209 475 Q C 2.246 178.256 176.000 0.017 0.000 0.985 475 Q CA 2.330 58.140 55.803 0.012 0.000 0.881 475 Q CB 0.009 28.757 28.738 0.017 0.000 0.917 475 Q HN 0.627 nan 8.270 nan 0.000 0.443 476 S N -0.612 115.095 115.700 0.012 0.000 2.356 476 S HA -0.117 4.354 4.470 0.000 0.000 0.219 476 S C 1.833 176.437 174.600 0.006 0.000 1.036 476 S CA 0.648 58.858 58.200 0.016 0.000 0.965 476 S CB -0.363 62.843 63.200 0.011 0.000 0.864 476 S HN 0.461 nan 8.310 nan 0.000 0.471 477 Q N 1.267 121.061 119.800 -0.011 0.000 2.096 477 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 477 Q C 2.541 178.503 176.000 -0.063 0.000 0.982 477 Q CA 1.892 57.675 55.803 -0.033 0.000 0.850 477 Q CB -0.843 27.870 28.738 -0.041 0.000 0.901 477 Q HN 0.735 nan 8.270 nan 0.000 0.422 478 V N -1.284 118.590 119.914 -0.066 0.000 2.626 478 V HA -0.160 3.960 4.120 0.000 0.000 0.252 478 V C 2.095 178.137 176.094 -0.086 0.000 1.067 478 V CA 1.174 63.408 62.300 -0.110 0.000 1.081 478 V CB -0.506 31.269 31.823 -0.081 0.000 0.686 478 V HN 0.183 nan 8.190 nan 0.000 0.468 479 R N 0.495 120.992 120.500 -0.004 0.000 2.070 479 R HA -0.172 4.168 4.340 0.000 0.000 0.232 479 R C 2.402 178.751 176.300 0.083 0.000 1.138 479 R CA 2.277 58.434 56.100 0.095 0.000 0.936 479 R CB -0.962 29.424 30.300 0.144 0.000 0.839 479 R HN 0.825 nan 8.270 nan 0.000 0.429 480 Q N 0.834 120.664 119.800 0.049 0.000 1.935 480 Q HA -0.190 4.151 4.340 0.000 0.000 0.212 480 Q C 2.174 178.179 176.000 0.010 0.000 1.008 480 Q CA 2.097 57.926 55.803 0.043 0.000 0.868 480 Q CB -0.376 28.370 28.738 0.014 0.000 0.946 480 Q HN 0.318 nan 8.270 nan 0.000 0.418 481 L N 0.279 121.474 121.223 -0.047 0.000 2.270 481 L HA -0.223 4.117 4.340 0.000 0.000 0.217 481 L C 2.551 179.406 176.870 -0.025 0.000 1.107 481 L CA 1.499 56.311 54.840 -0.047 0.000 0.772 481 L CB -0.405 41.516 42.059 -0.231 0.000 0.902 481 L HN 0.297 nan 8.230 nan 0.000 0.439 482 K N -1.995 118.321 120.400 -0.140 0.000 2.354 482 K HA 0.003 4.323 4.320 0.000 0.000 0.194 482 K C 1.042 177.371 176.600 -0.452 0.000 1.045 482 K CA 0.279 56.380 56.287 -0.311 0.000 1.026 482 K CB 0.448 32.637 32.500 -0.519 0.000 0.866 482 K HN 0.125 nan 8.250 nan 0.000 0.530 483 Y N 0.047 120.372 120.300 0.041 0.000 3.266 483 Y HA 0.182 4.732 4.550 0.000 0.000 0.189 483 Y C -0.065 175.852 175.900 0.028 0.000 0.895 483 Y CA -0.498 57.623 58.100 0.034 0.000 1.706 483 Y CB -0.097 38.376 38.460 0.023 0.000 1.449 483 Y HN -0.205 nan 8.280 nan 0.000 0.391 484 Q N 1.609 121.535 119.800 0.210 0.000 2.320 484 Q HA 0.333 4.673 4.340 0.000 0.000 0.311 484 Q C 0.297 176.343 176.000 0.076 0.000 1.083 484 Q CA 1.296 57.166 55.803 0.111 0.000 1.001 484 Q CB -0.200 28.587 28.738 0.082 0.000 1.074 484 Q HN 0.634 nan 8.270 nan 0.000 0.379 485 G N 2.320 111.153 108.800 0.056 0.000 2.316 485 G HA2 -0.140 3.820 3.960 0.000 0.000 0.349 485 G HA3 -0.140 3.820 3.960 0.000 0.000 0.349 485 G C -1.411 173.502 174.900 0.021 0.000 1.274 485 G CA -0.675 44.443 45.100 0.031 0.000 1.018 485 G HN 0.724 nan 8.290 nan 0.000 0.486 486 N N -0.304 118.390 118.700 -0.009 0.000 2.492 486 N HA 0.517 5.257 4.740 0.000 0.000 0.289 486 N C 1.334 176.821 175.510 -0.039 0.000 1.133 486 N CA 0.268 53.298 53.050 -0.033 0.000 0.961 486 N CB 1.953 40.394 38.487 -0.078 0.000 1.186 486 N HN 1.050 nan 8.380 nan 0.000 0.493 487 S N 1.413 117.092 115.700 -0.034 0.000 2.317 487 S HA 0.079 4.550 4.470 0.000 0.000 0.212 487 S C 1.354 175.870 174.600 -0.140 0.000 1.030 487 S CA 0.380 58.574 58.200 -0.009 0.000 0.970 487 S CB -1.382 61.840 63.200 0.037 0.000 0.928 487 S HN 0.817 nan 8.310 nan 0.000 0.451 488 G N 2.891 111.526 108.800 -0.274 0.000 2.855 488 G HA2 0.285 4.246 3.960 0.000 0.000 0.248 488 G HA3 0.285 4.246 3.960 0.000 0.000 0.248 488 G C -1.045 173.250 174.900 -1.008 0.000 1.243 488 G CA -0.218 44.454 45.100 -0.713 0.000 0.881 488 G HN 0.400 nan 8.290 nan 0.000 0.598 489 P HA -0.073 nan 4.420 nan 0.000 0.213 489 P C 0.954 177.865 177.300 -0.649 0.000 1.170 489 P CA 0.751 63.203 63.100 -1.080 0.000 0.893 489 P CB -0.023 31.038 31.700 -1.064 0.000 0.784 490 L N 0.717 121.536 121.223 -0.673 0.000 2.700 490 L HA 0.004 4.344 4.340 0.000 0.000 0.276 490 L C 0.311 176.983 176.870 -0.330 0.000 1.200 490 L CA 0.317 54.868 54.840 -0.481 0.000 0.951 490 L CB -0.380 41.385 42.059 -0.491 0.000 1.226 490 L HN -0.161 nan 8.230 nan 0.000 0.489 491 V N 3.256 123.032 119.914 -0.231 0.000 2.769 491 V HA 0.365 4.485 4.120 0.000 0.000 0.312 491 V C -0.157 175.868 176.094 -0.115 0.000 1.061 491 V CA -0.898 61.309 62.300 -0.157 0.000 0.931 491 V CB 2.165 33.921 31.823 -0.113 0.000 1.010 491 V HN 0.843 nan 8.190 nan 0.000 0.433 492 N N 3.762 122.408 118.700 -0.088 0.000 2.626 492 N HA 0.429 5.169 4.740 0.000 0.000 0.242 492 N C -2.368 173.122 175.510 -0.033 0.000 1.005 492 N CA -0.983 52.032 53.050 -0.058 0.000 0.905 492 N CB 1.588 40.042 38.487 -0.054 0.000 1.128 492 N HN 0.534 nan 8.380 nan 0.000 0.512 493 P HA 0.000 nan 4.420 nan 0.000 0.216 493 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 493 P CB 0.000 31.696 31.700 -0.006 0.000 0.726