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 3ku5_1_A DATA FIRST_RESID 9 DATA SEQUENCE PGDQICIGYH ANNSTEKVDT ILERNVTVTH AKDILEKTHN GKLcLNGIPP DATA SEQUENCE LELGDcSIAG WLLGNPEcDR LLVPEWSYIM EKENPRGLcY PGSFNDYEEL DATA SEQUENCE KHLLSSVEKV KILPKXDRWT QHTTTGGSRA cAVSGNPSFF RNMVWLTEKG DATA SEQUENCE SNYPVAKGSY NNTSGEQMLI IWGVHHPNDE TEQRTLYQNV GTYVSVGTST DATA SEQUENCE LNKRSTPEIA TRPKVNGLGS RMEFSWTLLD MWDTINFEST GNLIAPEYGF DATA SEQUENCE KISKGSSGIM KTEGTLENcE TKcQTPLGAI NTTLPFHNVH PLTIGEcPKY DATA SEQUENCE VKSEKLVLAT GLRNVP 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.299 177.300 -0.001 0.000 1.155 9 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 9 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 10 G N 0.315 109.114 108.800 -0.001 0.000 2.820 10 G HA2 0.602 4.564 3.960 0.002 0.000 0.291 10 G HA3 0.602 4.564 3.960 0.002 0.000 0.291 10 G C -0.825 174.074 174.900 -0.001 0.000 1.323 10 G CA -0.556 44.543 45.100 -0.001 0.000 1.055 10 G HN 0.342 nan 8.290 nan 0.000 0.520 11 D N -0.022 120.378 120.400 -0.001 0.000 2.368 11 D HA 0.316 4.957 4.640 0.002 0.000 0.240 11 D C 0.167 176.467 176.300 -0.001 0.000 1.169 11 D CA 0.672 54.672 54.000 -0.001 0.000 0.906 11 D CB 0.877 41.677 40.800 -0.000 0.000 1.187 11 D HN 0.250 nan 8.370 nan 0.000 0.435 12 Q N 0.249 120.048 119.800 -0.001 0.000 2.315 12 Q HA 0.571 4.912 4.340 0.002 0.000 0.273 12 Q C -0.838 175.161 176.000 -0.001 0.000 1.053 12 Q CA -0.644 55.158 55.803 -0.001 0.000 0.817 12 Q CB 2.927 31.663 28.738 -0.003 0.000 1.326 12 Q HN 0.407 nan 8.270 nan 0.000 0.423 13 I N 1.377 121.948 120.570 0.000 0.000 2.433 13 I HA 0.506 4.678 4.170 0.002 0.000 0.292 13 I C -1.149 174.969 176.117 0.001 0.000 1.001 13 I CA -0.606 60.694 61.300 0.001 0.000 1.119 13 I CB 0.952 38.954 38.000 0.003 0.000 1.289 13 I HN 0.718 nan 8.210 nan 0.000 0.438 14 C N 7.153 126.452 119.300 -0.001 0.000 2.493 14 C HA 0.599 5.060 4.460 0.002 0.000 0.326 14 C C -0.265 174.727 174.990 0.003 0.000 1.200 14 C CA -0.852 58.164 59.018 -0.002 0.000 1.739 14 C CB 1.156 28.888 27.740 -0.013 0.000 2.300 14 C HN 0.420 nan 8.230 nan 0.000 0.500 15 I N 2.440 123.017 120.570 0.012 0.000 2.385 15 I HA 0.735 4.907 4.170 0.002 0.000 0.294 15 I C 0.697 176.829 176.117 0.025 0.000 0.988 15 I CA 0.457 61.774 61.300 0.028 0.000 1.265 15 I CB 0.556 38.582 38.000 0.044 0.000 1.388 15 I HN 0.981 nan 8.210 nan 0.000 0.480 16 G N 5.182 114.000 108.800 0.029 0.000 2.682 16 G HA2 0.687 4.649 3.960 0.002 0.000 0.303 16 G HA3 0.687 4.649 3.960 0.002 0.000 0.303 16 G C -1.989 172.958 174.900 0.079 0.000 1.341 16 G CA -0.491 44.590 45.100 -0.032 0.000 0.784 16 G HN 0.505 nan 8.290 nan 0.000 0.497 17 Y N -2.052 118.274 120.300 0.044 0.000 2.581 17 Y HA 0.765 5.316 4.550 0.002 0.000 0.345 17 Y C -0.209 175.750 175.900 0.098 0.000 1.036 17 Y CA -1.567 56.577 58.100 0.073 0.000 1.042 17 Y CB 0.899 39.396 38.460 0.063 0.000 1.289 17 Y HN 0.801 nan 8.280 nan 0.000 0.471 18 H N 1.336 120.525 119.070 0.199 0.000 2.897 18 H HA 0.593 5.150 4.556 0.002 0.000 0.347 18 H C -0.865 174.556 175.328 0.154 0.000 1.068 18 H CA 0.626 56.752 56.048 0.129 0.000 1.426 18 H CB 0.626 30.476 29.762 0.147 0.000 1.410 18 H HN 1.015 nan 8.280 nan 0.000 0.597 19 A N 4.335 126.882 122.820 -0.455 0.000 2.515 19 A HA 0.574 4.896 4.320 0.002 0.000 0.296 19 A C -0.943 176.269 177.584 -0.620 0.000 1.094 19 A CA -0.428 51.370 52.037 -0.398 0.000 0.718 19 A CB 1.497 20.403 19.000 -0.157 0.000 1.307 19 A HN 0.997 nan 8.150 nan 0.000 0.408 20 N N -0.825 117.659 118.700 -0.361 0.000 3.418 20 N HA 0.294 5.035 4.740 0.002 0.000 0.316 20 N C -0.735 174.702 175.510 -0.121 0.000 1.601 20 N CA -0.314 52.599 53.050 -0.230 0.000 0.805 20 N CB 0.125 38.515 38.487 -0.161 0.000 1.873 20 N HN 0.396 nan 8.380 nan 0.000 0.615 21 N N -1.547 117.107 118.700 -0.078 0.000 2.279 21 N HA 0.144 4.885 4.740 0.002 0.000 0.226 21 N C -0.541 174.939 175.510 -0.050 0.000 1.126 21 N CA -0.440 52.578 53.050 -0.053 0.000 0.846 21 N CB -0.133 38.333 38.487 -0.035 0.000 1.050 21 N HN 0.494 nan 8.380 nan 0.000 0.502 22 S N 0.172 115.831 115.700 -0.069 0.000 2.562 22 S HA 0.171 4.642 4.470 0.002 0.000 0.281 22 S C 0.943 175.516 174.600 -0.045 0.000 1.333 22 S CA -0.004 58.157 58.200 -0.065 0.000 1.052 22 S CB 0.339 63.475 63.200 -0.106 0.000 0.884 22 S HN 0.492 nan 8.310 nan 0.000 0.506 23 T N 0.882 115.416 114.554 -0.032 0.000 3.084 23 T HA 0.285 4.637 4.350 0.002 0.000 0.270 23 T C -0.154 174.535 174.700 -0.018 0.000 1.008 23 T CA -0.528 61.558 62.100 -0.022 0.000 0.900 23 T CB -0.020 68.838 68.868 -0.017 0.000 1.084 23 T HN 0.560 nan 8.240 nan 0.000 0.538 24 E N 2.373 122.561 120.200 -0.020 0.000 2.480 24 E HA 0.255 4.606 4.350 0.002 0.000 0.258 24 E C -0.362 176.232 176.600 -0.009 0.000 0.984 24 E CA 0.448 56.841 56.400 -0.011 0.000 0.930 24 E CB 0.813 30.508 29.700 -0.008 0.000 0.936 24 E HN 0.508 nan 8.360 nan 0.000 0.466 25 K N 0.909 121.305 120.400 -0.007 0.000 2.259 25 K HA 0.533 4.855 4.320 0.002 0.000 0.249 25 K C -0.344 176.252 176.600 -0.007 0.000 0.942 25 K CA -0.795 55.487 56.287 -0.008 0.000 0.816 25 K CB 1.934 34.429 32.500 -0.010 0.000 1.155 25 K HN 0.362 nan 8.250 nan 0.000 0.428 26 V N -2.054 117.855 119.914 -0.008 0.000 3.130 26 V HA 0.608 4.729 4.120 0.002 0.000 0.310 26 V C -1.301 174.784 176.094 -0.015 0.000 1.158 26 V CA -0.948 61.346 62.300 -0.011 0.000 1.029 26 V CB 2.215 34.035 31.823 -0.005 0.000 1.057 26 V HN 0.582 nan 8.190 nan 0.000 0.436 27 D N 1.332 121.720 120.400 -0.020 0.000 2.269 27 D HA 0.765 5.406 4.640 0.002 0.000 0.244 27 D C 0.039 176.326 176.300 -0.021 0.000 0.992 27 D CA 0.104 54.091 54.000 -0.021 0.000 0.894 27 D CB 2.191 42.974 40.800 -0.027 0.000 1.248 27 D HN 1.113 nan 8.370 nan 0.000 0.468 28 T N -2.405 112.137 114.554 -0.020 0.000 2.858 28 T HA 0.378 4.729 4.350 0.002 0.000 0.285 28 T C 1.276 175.964 174.700 -0.020 0.000 1.052 28 T CA -0.705 61.383 62.100 -0.020 0.000 1.009 28 T CB 0.785 69.643 68.868 -0.017 0.000 1.241 28 T HN 0.077 nan 8.240 nan 0.000 0.542 29 I N 0.055 120.614 120.570 -0.019 0.000 2.315 29 I HA 0.003 4.175 4.170 0.002 0.000 0.248 29 I C 2.080 178.187 176.117 -0.016 0.000 1.117 29 I CA 1.092 62.381 61.300 -0.018 0.000 1.404 29 I CB -1.019 36.971 38.000 -0.017 0.000 1.071 29 I HN 0.503 nan 8.210 nan 0.000 0.419 30 L N -0.098 121.116 121.223 -0.015 0.000 2.307 30 L HA 0.159 4.501 4.340 0.002 0.000 0.211 30 L C 0.885 177.747 176.870 -0.014 0.000 1.099 30 L CA 0.974 55.806 54.840 -0.014 0.000 0.816 30 L CB 0.009 42.060 42.059 -0.013 0.000 0.952 30 L HN 0.192 nan 8.230 nan 0.000 0.455 31 E N -0.990 119.201 120.200 -0.015 0.000 2.366 31 E HA 0.472 4.824 4.350 0.002 0.000 0.278 31 E C -0.935 175.656 176.600 -0.015 0.000 0.923 31 E CA -0.740 55.651 56.400 -0.014 0.000 0.761 31 E CB 1.631 31.323 29.700 -0.014 0.000 1.231 31 E HN -0.016 nan 8.360 nan 0.000 0.443 32 R N 1.734 122.225 120.500 -0.014 0.000 2.832 32 R HA 0.403 4.744 4.340 0.002 0.000 0.271 32 R C -0.521 175.770 176.300 -0.014 0.000 0.996 32 R CA -0.779 55.312 56.100 -0.015 0.000 0.977 32 R CB 0.962 31.252 30.300 -0.016 0.000 1.168 32 R HN 0.672 nan 8.270 nan 0.000 0.482 33 N N -0.003 118.688 118.700 -0.014 0.000 2.783 33 N HA -0.147 4.595 4.740 0.002 0.000 0.247 33 N C -1.529 173.975 175.510 -0.011 0.000 1.089 33 N CA 0.407 53.450 53.050 -0.012 0.000 0.690 33 N CB -0.670 37.810 38.487 -0.011 0.000 0.991 33 N HN 0.272 nan 8.380 nan 0.000 0.552 34 V N 0.993 120.900 119.914 -0.011 0.000 2.461 34 V HA 0.299 4.420 4.120 0.002 0.000 0.275 34 V C 1.022 177.111 176.094 -0.009 0.000 1.047 34 V CA -0.247 62.047 62.300 -0.010 0.000 0.955 34 V CB 1.473 33.289 31.823 -0.011 0.000 0.988 34 V HN 0.300 nan 8.190 nan 0.000 0.471 35 T N 5.397 119.946 114.554 -0.008 0.000 2.832 35 T HA 0.475 4.826 4.350 0.002 0.000 0.296 35 T C -0.043 174.652 174.700 -0.007 0.000 0.968 35 T CA -0.212 61.882 62.100 -0.010 0.000 1.107 35 T CB 1.055 69.916 68.868 -0.012 0.000 0.916 35 T HN 0.730 nan 8.240 nan 0.000 0.517 36 V N 0.832 120.742 119.914 -0.007 0.000 2.960 36 V HA 0.631 4.752 4.120 0.002 0.000 0.315 36 V C 1.254 177.337 176.094 -0.018 0.000 1.087 36 V CA -0.614 61.689 62.300 0.005 0.000 0.982 36 V CB 1.322 33.159 31.823 0.022 0.000 1.039 36 V HN 0.865 nan 8.190 nan 0.000 0.437 37 T N -0.679 113.874 114.554 -0.001 0.000 2.867 37 T HA 0.064 4.415 4.350 0.002 0.000 0.268 37 T C 0.501 174.932 174.700 -0.448 0.000 1.057 37 T CA 1.539 63.562 62.100 -0.128 0.000 1.136 37 T CB -0.568 68.348 68.868 0.081 0.000 0.874 37 T HN 0.922 nan 8.240 nan 0.000 0.466 38 H N -0.192 118.917 119.070 0.065 0.000 2.996 38 H HA 0.772 5.328 4.556 0.001 0.000 0.368 38 H C -0.629 174.716 175.328 0.030 0.000 1.185 38 H CA -0.376 55.700 56.048 0.046 0.000 1.160 38 H CB 2.016 31.802 29.762 0.040 0.000 1.820 38 H HN 0.467 nan 8.280 nan 0.000 0.547 39 A N 1.561 124.462 122.820 0.135 0.000 2.609 39 A HA 0.706 5.027 4.320 0.002 0.000 0.291 39 A C -1.556 176.070 177.584 0.070 0.000 1.096 39 A CA -0.807 51.279 52.037 0.080 0.000 0.684 39 A CB 1.902 20.929 19.000 0.045 0.000 1.282 39 A HN 0.429 nan 8.150 nan 0.000 0.412 40 K N 1.199 121.630 120.400 0.052 0.000 2.535 40 K HA 0.443 4.764 4.320 0.002 0.000 0.253 40 K C -1.495 175.131 176.600 0.044 0.000 0.953 40 K CA -0.298 56.019 56.287 0.049 0.000 0.863 40 K CB 1.211 33.740 32.500 0.048 0.000 1.111 40 K HN 0.653 nan 8.250 nan 0.000 0.431 41 D N 4.427 124.853 120.400 0.043 0.000 2.317 41 D HA 0.076 4.718 4.640 0.002 0.000 0.252 41 D C 0.680 177.017 176.300 0.062 0.000 1.174 41 D CA -0.273 53.751 54.000 0.040 0.000 0.866 41 D CB 0.608 41.428 40.800 0.034 0.000 1.127 41 D HN 0.664 nan 8.370 nan 0.000 0.467 42 I N 1.261 121.878 120.570 0.078 0.000 3.974 42 I HA 0.323 4.495 4.170 0.002 0.000 0.334 42 I C -0.566 175.674 176.117 0.205 0.000 1.437 42 I CA -0.524 60.865 61.300 0.148 0.000 1.113 42 I CB 0.257 38.382 38.000 0.208 0.000 1.063 42 I HN 0.092 nan 8.210 nan 0.000 0.400 43 L N 1.970 123.268 121.223 0.124 0.000 2.319 43 L HA 0.535 4.876 4.340 0.002 0.000 0.281 43 L C -0.251 176.691 176.870 0.119 0.000 1.005 43 L CA -0.329 54.587 54.840 0.126 0.000 0.828 43 L CB 1.389 43.466 42.059 0.030 0.000 1.227 43 L HN 0.091 nan 8.230 nan 0.000 0.415 44 E N 3.537 123.836 120.200 0.165 0.000 2.259 44 E HA 0.218 4.570 4.350 0.002 0.000 0.281 44 E C -0.216 176.486 176.600 0.169 0.000 1.037 44 E CA 0.481 56.972 56.400 0.152 0.000 0.854 44 E CB 0.826 30.625 29.700 0.165 0.000 1.051 44 E HN 0.569 nan 8.360 nan 0.000 0.409 45 K N 2.055 122.528 120.400 0.122 0.000 2.402 45 K HA 0.137 4.458 4.320 0.002 0.000 0.204 45 K C -0.041 176.627 176.600 0.113 0.000 1.056 45 K CA 0.159 56.520 56.287 0.124 0.000 1.069 45 K CB 0.830 33.375 32.500 0.075 0.000 0.888 45 K HN 0.622 nan 8.250 nan 0.000 0.546 46 T N -0.458 114.148 114.554 0.086 0.000 2.940 46 T HA 0.526 4.877 4.350 0.002 0.000 0.288 46 T C -0.538 174.203 174.700 0.068 0.000 1.033 46 T CA -0.698 61.406 62.100 0.008 0.000 1.033 46 T CB 1.385 70.235 68.868 -0.030 0.000 1.079 46 T HN 0.324 nan 8.240 nan 0.000 0.496 47 H N -0.398 118.685 119.070 0.022 0.000 2.981 47 H HA 0.551 5.109 4.556 0.002 0.000 0.327 47 H C 0.091 175.420 175.328 0.000 0.000 1.342 47 H CA -0.872 55.177 56.048 0.002 0.000 1.123 47 H CB 0.481 30.242 29.762 -0.001 0.000 1.851 47 H HN 0.494 nan 8.280 nan 0.000 0.531 48 N N -0.150 118.647 118.700 0.163 0.000 2.280 48 N HA 0.130 4.871 4.740 0.002 0.000 0.192 48 N C 1.206 176.790 175.510 0.124 0.000 1.109 48 N CA 0.322 53.417 53.050 0.076 0.000 0.855 48 N CB 0.195 38.711 38.487 0.048 0.000 0.974 48 N HN 1.258 nan 8.380 nan 0.000 0.482 49 G N -0.214 108.790 108.800 0.341 0.000 2.155 49 G HA2 -0.322 3.639 3.960 0.002 0.000 0.257 49 G HA3 -0.322 3.639 3.960 0.002 0.000 0.257 49 G C -0.288 174.675 174.900 0.105 0.000 0.983 49 G CA 0.694 45.951 45.100 0.263 0.000 0.676 49 G HN 0.540 nan 8.290 nan 0.000 0.528 50 K N -0.769 119.675 120.400 0.074 0.000 2.328 50 K HA 0.724 5.045 4.320 0.002 0.000 0.246 50 K C -0.007 176.603 176.600 0.016 0.000 0.955 50 K CA -1.004 55.303 56.287 0.034 0.000 0.817 50 K CB 1.822 34.342 32.500 0.033 0.000 1.208 50 K HN 0.087 nan 8.250 nan 0.000 0.432 51 L N 1.741 122.978 121.223 0.023 0.000 2.276 51 L HA 0.334 4.676 4.340 0.002 0.000 0.286 51 L C -0.100 176.820 176.870 0.084 0.000 1.061 51 L CA -0.549 54.328 54.840 0.062 0.000 0.807 51 L CB 0.848 42.956 42.059 0.082 0.000 1.177 51 L HN 0.792 nan 8.230 nan 0.000 0.429 52 c N 2.404 121.082 118.600 0.130 0.000 3.152 52 c HA 0.601 5.173 4.570 0.002 0.000 0.080 52 c C -0.456 173.726 174.090 0.153 0.000 2.407 52 c CA -0.531 55.858 56.329 0.100 0.000 1.332 52 c CB 0.854 43.399 42.510 0.059 0.000 2.274 52 c HN 0.633 nan 8.230 nan 0.000 0.474 53 L N 1.789 123.100 121.223 0.146 0.000 2.611 53 L HA 0.421 4.762 4.340 0.002 0.000 0.263 53 L C -0.844 176.065 176.870 0.064 0.000 0.969 53 L CA 0.249 55.160 54.840 0.118 0.000 0.894 53 L CB -0.078 42.092 42.059 0.184 0.000 1.229 53 L HN 0.702 nan 8.230 nan 0.000 0.416 54 N N 3.805 122.527 118.700 0.036 0.000 2.740 54 N HA -0.180 4.562 4.740 0.002 0.000 0.248 54 N C 0.982 176.503 175.510 0.017 0.000 1.062 54 N CA 1.088 54.150 53.050 0.020 0.000 0.704 54 N CB -0.946 37.550 38.487 0.014 0.000 0.968 54 N HN 1.300 nan 8.380 nan 0.000 0.547 55 G N -1.194 107.618 108.800 0.020 0.000 2.184 55 G HA2 -0.328 3.633 3.960 0.002 0.000 0.264 55 G HA3 -0.328 3.633 3.960 0.002 0.000 0.264 55 G C 0.133 175.039 174.900 0.010 0.000 0.975 55 G CA 0.507 45.615 45.100 0.013 0.000 0.642 55 G HN 0.502 nan 8.290 nan 0.000 0.536 56 I N 2.329 122.910 120.570 0.019 0.000 2.321 56 I HA 0.345 4.516 4.170 0.002 0.000 0.291 56 I C -2.120 174.002 176.117 0.010 0.000 0.998 56 I CA -2.513 58.793 61.300 0.010 0.000 1.227 56 I CB 1.890 39.894 38.000 0.006 0.000 1.368 56 I HN -0.142 nan 8.210 nan 0.000 0.466 57 P HA 0.230 nan 4.420 nan 0.000 0.274 57 P C -2.490 174.718 177.300 -0.154 0.000 1.231 57 P CA -1.503 61.554 63.100 -0.071 0.000 0.790 57 P CB -0.053 31.606 31.700 -0.068 0.000 0.951 58 P HA 0.088 nan 4.420 nan 0.000 0.274 58 P C -0.708 176.367 177.300 -0.375 0.000 1.256 58 P CA -0.242 62.472 63.100 -0.644 0.000 0.795 58 P CB 0.462 31.336 31.700 -1.378 0.000 1.038 59 L N 0.858 121.824 121.223 -0.427 0.000 2.278 59 L HA 0.282 4.623 4.340 0.002 0.000 0.287 59 L C 0.222 176.788 176.870 -0.507 0.000 1.072 59 L CA -0.114 54.416 54.840 -0.515 0.000 0.819 59 L CB -0.445 41.051 42.059 -0.938 0.000 1.176 59 L HN 0.355 nan 8.230 nan 0.000 0.435 60 E N 4.620 124.585 120.200 -0.391 0.000 2.046 60 E HA 0.180 4.531 4.350 0.002 0.000 0.279 60 E C 0.397 176.803 176.600 -0.323 0.000 0.989 60 E CA -0.282 55.932 56.400 -0.311 0.000 0.798 60 E CB 0.663 30.232 29.700 -0.218 0.000 1.086 60 E HN 0.871 nan 8.360 nan 0.000 0.399 61 L N 4.092 125.116 121.223 -0.332 0.000 2.291 61 L HA 0.048 4.389 4.340 0.002 0.000 0.214 61 L C 1.601 178.356 176.870 -0.191 0.000 1.120 61 L CA 0.762 55.419 54.840 -0.305 0.000 0.799 61 L CB -0.829 41.066 42.059 -0.273 0.000 0.925 61 L HN 0.972 nan 8.230 nan 0.000 0.446 62 G N 0.755 109.463 108.800 -0.155 0.000 2.574 62 G HA2 -0.368 3.594 3.960 0.002 0.000 0.301 62 G HA3 -0.368 3.594 3.960 0.002 0.000 0.301 62 G C 0.418 175.269 174.900 -0.081 0.000 1.166 62 G CA 0.436 45.472 45.100 -0.106 0.000 0.971 62 G HN 0.314 nan 8.290 nan 0.000 0.542 63 D N 0.904 121.266 120.400 -0.063 0.000 2.328 63 D HA 0.222 4.863 4.640 0.002 0.000 0.221 63 D C 0.677 176.955 176.300 -0.036 0.000 1.072 63 D CA 0.501 54.475 54.000 -0.043 0.000 0.850 63 D CB -0.175 40.607 40.800 -0.031 0.000 0.922 63 D HN 0.424 nan 8.370 nan 0.000 0.516 64 c N 1.198 119.767 118.600 -0.051 0.000 2.370 64 c HA 0.466 5.037 4.570 0.002 0.000 0.354 64 c C 1.118 175.193 174.090 -0.026 0.000 1.218 64 c CA -0.839 55.473 56.329 -0.028 0.000 2.154 64 c CB 1.077 43.570 42.510 -0.028 0.000 2.391 64 c HN 0.267 nan 8.230 nan 0.000 0.540 65 S N 2.747 118.451 115.700 0.007 0.000 2.669 65 S HA 0.404 4.875 4.470 0.002 0.000 0.270 65 S C 1.235 175.864 174.600 0.048 0.000 1.225 65 S CA -0.567 57.645 58.200 0.020 0.000 0.991 65 S CB 0.417 63.645 63.200 0.047 0.000 0.987 65 S HN 0.522 nan 8.310 nan 0.000 0.552 66 I N 1.112 121.711 120.570 0.048 0.000 2.151 66 I HA -0.232 3.939 4.170 0.002 0.000 0.243 66 I C 2.860 178.944 176.117 -0.055 0.000 1.080 66 I CA 2.126 63.455 61.300 0.048 0.000 1.339 66 I CB -2.234 35.687 38.000 -0.132 0.000 1.039 66 I HN 0.880 nan 8.210 nan 0.000 0.409 67 A N 0.798 123.571 122.820 -0.079 0.000 1.877 67 A HA -0.104 4.217 4.320 0.002 0.000 0.216 67 A C 2.534 180.016 177.584 -0.170 0.000 1.186 67 A CA 1.889 53.749 52.037 -0.295 0.000 0.620 67 A CB -1.380 17.330 19.000 -0.483 0.000 0.822 67 A HN 0.437 nan 8.150 nan 0.000 0.443 68 G N -1.274 107.500 108.800 -0.043 0.000 2.440 68 G HA2 -0.306 3.655 3.960 0.002 0.000 0.218 68 G HA3 -0.306 3.655 3.960 0.002 0.000 0.218 68 G C 1.364 176.317 174.900 0.089 0.000 1.154 68 G CA 1.284 46.410 45.100 0.043 0.000 0.767 68 G HN 0.716 nan 8.290 nan 0.000 0.552 69 W N 1.364 122.584 121.300 -0.133 0.000 2.353 69 W HA 0.033 4.695 4.660 0.003 0.000 0.319 69 W C 2.225 178.657 176.519 -0.145 0.000 1.207 69 W CA 1.294 58.551 57.345 -0.146 0.000 1.291 69 W CB -0.791 28.539 29.460 -0.217 0.000 1.159 69 W HN 0.146 nan 8.180 nan 0.000 0.478 70 L N 0.219 121.128 121.223 -0.523 0.000 2.156 70 L HA -0.155 4.187 4.340 0.002 0.000 0.208 70 L C 2.569 179.269 176.870 -0.283 0.000 1.095 70 L CA 0.914 55.268 54.840 -0.810 0.000 0.770 70 L CB -0.827 40.618 42.059 -1.023 0.000 0.914 70 L HN 0.022 nan 8.230 nan 0.000 0.439 71 L N -0.366 120.689 121.223 -0.281 0.000 2.156 71 L HA 0.041 4.382 4.340 0.002 0.000 0.208 71 L C 1.272 178.102 176.870 -0.067 0.000 1.095 71 L CA 0.818 55.443 54.840 -0.358 0.000 0.770 71 L CB -0.503 41.019 42.059 -0.894 0.000 0.914 71 L HN 0.485 nan 8.230 nan 0.000 0.439 72 G N 0.901 109.731 108.800 0.050 0.000 2.270 72 G HA2 -0.247 3.714 3.960 0.002 0.000 0.224 72 G HA3 -0.247 3.714 3.960 0.002 0.000 0.224 72 G C -0.025 174.990 174.900 0.190 0.000 1.079 72 G CA -0.160 45.020 45.100 0.133 0.000 0.807 72 G HN 0.328 nan 8.290 nan 0.000 0.492 73 N N 0.530 119.370 118.700 0.233 0.000 2.294 73 N HA 0.089 4.831 4.740 0.002 0.000 0.263 73 N C -0.453 175.078 175.510 0.035 0.000 1.281 73 N CA -0.637 52.482 53.050 0.115 0.000 0.846 73 N CB 1.033 39.592 38.487 0.119 0.000 1.061 73 N HN 0.117 nan 8.380 nan 0.000 0.478 74 P HA -0.092 nan 4.420 nan 0.000 0.221 74 P C 0.457 177.761 177.300 0.006 0.000 1.145 74 P CA 1.035 64.136 63.100 0.002 0.000 0.795 74 P CB 0.279 31.974 31.700 -0.009 0.000 0.775 75 E N -1.603 118.596 120.200 -0.001 0.000 2.516 75 E HA -0.032 4.320 4.350 0.002 0.000 0.199 75 E C 0.620 177.222 176.600 0.004 0.000 1.069 75 E CA 0.527 56.927 56.400 -0.001 0.000 0.876 75 E CB -0.604 29.093 29.700 -0.006 0.000 0.843 75 E HN 0.304 nan 8.360 nan 0.000 0.530 76 c N 0.855 119.468 118.600 0.021 0.000 2.863 76 c HA 0.209 4.781 4.570 0.002 0.000 0.284 76 c C 1.401 175.511 174.090 0.033 0.000 1.426 76 c CA -0.857 55.487 56.329 0.025 0.000 1.782 76 c CB -0.452 42.096 42.510 0.063 0.000 2.554 76 c HN 0.187 nan 8.230 nan 0.000 0.566 77 D N 2.209 122.624 120.400 0.025 0.000 2.263 77 D HA -0.128 4.513 4.640 0.002 0.000 0.208 77 D C 2.318 178.628 176.300 0.016 0.000 0.971 77 D CA 0.847 54.864 54.000 0.029 0.000 0.867 77 D CB -0.136 40.678 40.800 0.023 0.000 0.929 77 D HN 0.647 nan 8.370 nan 0.000 0.492 78 R N 0.390 120.886 120.500 -0.006 0.000 2.293 78 R HA -0.035 4.307 4.340 0.002 0.000 0.219 78 R C 1.450 177.730 176.300 -0.034 0.000 1.091 78 R CA 0.740 56.825 56.100 -0.024 0.000 1.004 78 R CB -0.433 29.839 30.300 -0.046 0.000 0.865 78 R HN 0.224 nan 8.270 nan 0.000 0.469 79 L N 1.050 122.261 121.223 -0.020 0.000 2.667 79 L HA 0.201 4.542 4.340 0.002 0.000 0.232 79 L C 1.192 178.141 176.870 0.133 0.000 1.138 79 L CA -0.235 54.586 54.840 -0.032 0.000 0.921 79 L CB 0.110 42.093 42.059 -0.126 0.000 1.180 79 L HN 0.121 nan 8.230 nan 0.000 0.487 80 L N 1.253 122.534 121.223 0.097 0.000 2.784 80 L HA -0.037 4.304 4.340 0.002 0.000 0.247 80 L C 0.091 177.013 176.870 0.087 0.000 1.162 80 L CA 0.297 55.189 54.840 0.088 0.000 0.881 80 L CB -0.593 41.479 42.059 0.021 0.000 1.032 80 L HN 0.258 nan 8.230 nan 0.000 0.446 81 V N -5.398 114.620 119.914 0.173 0.000 2.946 81 V HA 0.381 4.502 4.120 0.002 0.000 0.258 81 V C -2.808 173.402 176.094 0.193 0.000 1.726 81 V CA -1.567 60.811 62.300 0.130 0.000 0.940 81 V CB 1.030 32.877 31.823 0.040 0.000 1.309 81 V HN -0.150 nan 8.190 nan 0.000 0.458 82 P HA 0.325 nan 4.420 nan 0.000 0.279 82 P C -0.216 177.170 177.300 0.143 0.000 1.282 82 P CA -0.242 62.922 63.100 0.107 0.000 0.788 82 P CB 0.749 32.479 31.700 0.051 0.000 1.139 83 E N -0.002 120.201 120.200 0.004 0.000 2.481 83 E HA 0.018 4.370 4.350 0.002 0.000 0.263 83 E C -0.927 175.655 176.600 -0.030 0.000 0.992 83 E CA -0.108 56.197 56.400 -0.159 0.000 0.938 83 E CB 0.195 29.782 29.700 -0.187 0.000 0.933 83 E HN 0.400 nan 8.360 nan 0.000 0.453 84 W N 2.201 123.465 121.300 -0.060 0.000 2.820 84 W HA 0.473 5.134 4.660 0.002 0.000 0.350 84 W C 0.385 176.862 176.519 -0.071 0.000 1.116 84 W CA -0.263 57.016 57.345 -0.110 0.000 1.146 84 W CB 0.402 29.757 29.460 -0.175 0.000 1.433 84 W HN 0.351 nan 8.180 nan 0.000 0.561 85 S N -0.396 115.406 115.700 0.169 0.000 2.497 85 S HA 0.295 4.767 4.470 0.002 0.000 0.218 85 S C -0.255 174.577 174.600 0.387 0.000 1.023 85 S CA 0.470 58.785 58.200 0.192 0.000 0.913 85 S CB -0.618 62.701 63.200 0.199 0.000 0.800 85 S HN 0.814 nan 8.310 nan 0.000 0.505 86 Y N -1.304 119.138 120.300 0.236 0.000 2.713 86 Y HA 0.730 5.281 4.550 0.001 0.000 0.335 86 Y C -1.647 174.250 175.900 -0.005 0.000 1.222 86 Y CA -1.796 56.386 58.100 0.137 0.000 1.061 86 Y CB 0.664 39.138 38.460 0.023 0.000 1.314 86 Y HN -0.059 nan 8.280 nan 0.000 0.453 87 I N 3.000 123.540 120.570 -0.051 0.000 2.404 87 I HA 0.417 4.589 4.170 0.002 0.000 0.293 87 I C -0.787 175.230 176.117 -0.167 0.000 0.992 87 I CA -0.961 60.139 61.300 -0.333 0.000 1.149 87 I CB 1.881 39.624 38.000 -0.429 0.000 1.315 87 I HN 0.564 nan 8.210 nan 0.000 0.446 88 M N 6.018 125.475 119.600 -0.238 0.000 2.113 88 M HA 0.367 4.848 4.480 0.002 0.000 0.352 88 M C -0.396 175.809 176.300 -0.159 0.000 1.170 88 M CA -0.004 55.220 55.300 -0.128 0.000 1.053 88 M CB 1.134 33.663 32.600 -0.118 0.000 1.601 88 M HN 0.476 nan 8.290 nan 0.000 0.459 89 E N 3.096 123.229 120.200 -0.112 0.000 2.248 89 E HA 0.386 4.737 4.350 0.002 0.000 0.267 89 E C -1.094 175.462 176.600 -0.073 0.000 0.877 89 E CA -0.726 55.609 56.400 -0.108 0.000 0.759 89 E CB 1.913 31.549 29.700 -0.108 0.000 1.182 89 E HN 0.529 nan 8.360 nan 0.000 0.418 90 K N 1.817 122.179 120.400 -0.063 0.000 2.180 90 K HA -0.003 4.318 4.320 0.002 0.000 0.251 90 K C 0.778 177.359 176.600 -0.032 0.000 1.014 90 K CA -0.188 56.073 56.287 -0.044 0.000 0.913 90 K CB 0.657 33.133 32.500 -0.038 0.000 1.008 90 K HN 0.473 nan 8.250 nan 0.000 0.490 91 E N 1.383 121.569 120.200 -0.022 0.000 2.072 91 E HA -0.167 4.185 4.350 0.002 0.000 0.191 91 E C -0.400 176.198 176.600 -0.004 0.000 0.985 91 E CA 1.688 58.080 56.400 -0.013 0.000 0.801 91 E CB 0.092 29.787 29.700 -0.008 0.000 0.750 91 E HN 0.542 nan 8.360 nan 0.000 0.452 92 N N 0.665 119.363 118.700 -0.004 0.000 2.752 92 N HA 0.267 5.008 4.740 0.002 0.000 0.260 92 N C -2.730 172.780 175.510 -0.000 0.000 1.562 92 N CA -1.143 51.910 53.050 0.004 0.000 0.788 92 N CB 1.634 40.124 38.487 0.005 0.000 1.192 92 N HN 0.021 nan 8.380 nan 0.000 0.503 93 P HA 0.028 nan 4.420 nan 0.000 0.268 93 P C 0.177 177.477 177.300 0.000 0.000 1.204 93 P CA -0.229 62.866 63.100 -0.008 0.000 0.768 93 P CB 0.805 32.499 31.700 -0.010 0.000 0.842 94 R N 1.879 122.376 120.500 -0.004 0.000 2.845 94 R HA 0.190 4.531 4.340 0.002 0.000 0.220 94 R C 0.851 177.155 176.300 0.006 0.000 1.528 94 R CA 0.735 56.835 56.100 0.000 0.000 1.374 94 R CB -1.087 29.210 30.300 -0.005 0.000 1.104 94 R HN 0.832 nan 8.270 nan 0.000 0.510 95 G N 0.008 108.837 108.800 0.047 0.000 1.894 95 G HA2 -0.165 3.796 3.960 0.002 0.000 0.076 95 G HA3 -0.165 3.796 3.960 0.002 0.000 0.076 95 G C -1.380 173.600 174.900 0.133 0.000 0.954 95 G CA -0.755 44.376 45.100 0.051 0.000 1.214 95 G HN 0.084 nan 8.290 nan 0.000 0.409 96 L N 3.112 124.419 121.223 0.140 0.000 2.401 96 L HA 0.291 4.632 4.340 0.002 0.000 0.283 96 L C 2.284 179.313 176.870 0.265 0.000 1.151 96 L CA 0.126 55.151 54.840 0.308 0.000 0.942 96 L CB -0.323 41.891 42.059 0.259 0.000 1.283 96 L HN 0.778 nan 8.230 nan 0.000 0.442 97 c N 1.548 120.255 118.600 0.179 0.000 2.429 97 c HA -0.156 4.415 4.570 0.002 0.000 0.277 97 c C 1.326 175.434 174.090 0.031 0.000 1.262 97 c CA -0.285 56.038 56.329 -0.009 0.000 1.733 97 c CB -1.230 41.171 42.510 -0.180 0.000 2.010 97 c HN 0.573 nan 8.230 nan 0.000 0.483 98 Y N 4.926 125.226 120.300 0.001 0.000 2.404 98 Y HA 0.419 4.970 4.550 0.002 0.000 0.344 98 Y C -1.929 174.118 175.900 0.245 0.000 0.995 98 Y CA -2.678 55.507 58.100 0.141 0.000 1.201 98 Y CB 0.635 39.224 38.460 0.216 0.000 1.151 98 Y HN 0.223 nan 8.280 nan 0.000 0.517 99 P HA 0.310 nan 4.420 nan 0.000 0.269 99 P C -0.072 177.408 177.300 0.299 0.000 1.215 99 P CA 0.478 63.691 63.100 0.189 0.000 0.780 99 P CB 1.729 33.463 31.700 0.057 0.000 0.898 100 G N 0.469 109.403 108.800 0.223 0.000 2.566 100 G HA2 0.419 4.381 3.960 0.002 0.000 0.138 100 G HA3 0.419 4.381 3.960 0.002 0.000 0.138 100 G C -1.179 173.808 174.900 0.144 0.000 1.133 100 G CA 0.204 45.417 45.100 0.189 0.000 1.037 100 G HN 0.818 nan 8.290 nan 0.000 0.491 101 S N -1.389 114.391 115.700 0.134 0.000 2.638 101 S HA 0.800 5.271 4.470 0.002 0.000 0.274 101 S C -1.796 172.897 174.600 0.155 0.000 1.157 101 S CA -0.660 57.609 58.200 0.115 0.000 0.826 101 S CB 2.340 65.585 63.200 0.075 0.000 1.139 101 S HN 1.409 nan 8.310 nan 0.000 0.474 102 F N 1.874 121.810 119.950 -0.023 0.000 2.716 102 F HA 0.444 4.972 4.527 0.003 0.000 0.354 102 F C -0.388 175.450 175.800 0.063 0.000 1.168 102 F CA -0.662 57.322 58.000 -0.026 0.000 1.045 102 F CB 1.219 40.018 39.000 -0.335 0.000 1.311 102 F HN 0.621 nan 8.300 nan 0.000 0.477 103 N N 5.222 124.036 118.700 0.191 0.000 2.458 103 N HA 0.003 4.745 4.740 0.002 0.000 0.258 103 N C -0.203 175.571 175.510 0.440 0.000 1.219 103 N CA 0.900 54.080 53.050 0.218 0.000 0.902 103 N CB 0.430 38.943 38.487 0.044 0.000 1.076 103 N HN 0.662 nan 8.380 nan 0.000 0.455 104 D N 0.662 121.280 120.400 0.363 0.000 2.751 104 D HA -0.262 4.380 4.640 0.002 0.000 0.233 104 D C 0.642 177.329 176.300 0.644 0.000 1.149 104 D CA 0.481 54.748 54.000 0.444 0.000 0.682 104 D CB -1.138 39.876 40.800 0.357 0.000 1.068 104 D HN 0.611 nan 8.370 nan 0.000 0.429 105 Y N 0.819 121.312 120.300 0.322 0.000 2.200 105 Y HA -0.146 4.405 4.550 0.002 0.000 0.290 105 Y C 2.119 177.999 175.900 -0.034 0.000 1.137 105 Y CA 2.109 60.242 58.100 0.055 0.000 1.163 105 Y CB 0.051 38.492 38.460 -0.033 0.000 0.988 105 Y HN -0.016 nan 8.280 nan 0.000 0.518 106 E N 0.075 120.293 120.200 0.029 0.000 2.110 106 E HA -0.158 4.194 4.350 0.002 0.000 0.193 106 E C 2.102 178.702 176.600 0.000 0.000 0.988 106 E CA 1.318 57.670 56.400 -0.081 0.000 0.804 106 E CB -0.183 29.516 29.700 -0.001 0.000 0.745 106 E HN 0.419 nan 8.360 nan 0.000 0.458 107 E N 0.176 120.464 120.200 0.147 0.000 2.077 107 E HA -0.175 4.176 4.350 0.002 0.000 0.193 107 E C 2.063 178.794 176.600 0.219 0.000 0.989 107 E CA 0.615 57.172 56.400 0.263 0.000 0.800 107 E CB -0.246 29.698 29.700 0.407 0.000 0.746 107 E HN 0.186 nan 8.360 nan 0.000 0.452 108 L N 1.778 123.004 121.223 0.005 0.000 2.017 108 L HA -0.176 4.165 4.340 0.002 0.000 0.208 108 L C 1.980 178.598 176.870 -0.420 0.000 1.073 108 L CA 1.875 56.356 54.840 -0.599 0.000 0.745 108 L CB -0.334 41.094 42.059 -1.052 0.000 0.894 108 L HN -0.059 nan 8.230 nan 0.000 0.432 109 K N -1.618 118.543 120.400 -0.397 0.000 2.097 109 K HA -0.246 4.076 4.320 0.002 0.000 0.206 109 K C 2.162 178.677 176.600 -0.142 0.000 1.049 109 K CA 1.518 57.608 56.287 -0.329 0.000 0.933 109 K CB -0.419 31.834 32.500 -0.411 0.000 0.717 109 K HN 0.457 nan 8.250 nan 0.000 0.442 110 H N 1.185 120.176 119.070 -0.131 0.000 2.353 110 H HA -0.110 4.447 4.556 0.002 0.000 0.300 110 H C 1.933 177.248 175.328 -0.021 0.000 1.090 110 H CA 1.391 57.409 56.048 -0.049 0.000 1.327 110 H CB -0.182 29.577 29.762 -0.005 0.000 1.383 110 H HN 0.074 nan 8.280 nan 0.000 0.508 111 L N 0.372 121.551 121.223 -0.073 0.000 2.043 111 L HA -0.183 4.158 4.340 0.002 0.000 0.212 111 L C 2.015 178.818 176.870 -0.111 0.000 1.075 111 L CA 1.726 56.514 54.840 -0.086 0.000 0.752 111 L CB -0.744 41.298 42.059 -0.028 0.000 0.891 111 L HN 0.427 nan 8.230 nan 0.000 0.432 112 L N -1.024 120.132 121.223 -0.111 0.000 2.265 112 L HA -0.177 4.164 4.340 0.002 0.000 0.215 112 L C 2.362 179.252 176.870 0.033 0.000 1.117 112 L CA 1.031 55.867 54.840 -0.008 0.000 0.782 112 L CB -0.703 41.336 42.059 -0.032 0.000 0.914 112 L HN 0.250 nan 8.230 nan 0.000 0.441 113 S N -0.361 115.293 115.700 -0.076 0.000 2.465 113 S HA -0.123 4.348 4.470 0.002 0.000 0.241 113 S C 1.728 176.305 174.600 -0.038 0.000 1.000 113 S CA 1.477 59.639 58.200 -0.064 0.000 0.964 113 S CB -0.146 62.953 63.200 -0.168 0.000 0.763 113 S HN 0.654 nan 8.310 nan 0.000 0.512 114 S N -0.730 114.941 115.700 -0.049 0.000 2.730 114 S HA 0.439 4.910 4.470 0.002 0.000 0.244 114 S C 0.198 174.793 174.600 -0.008 0.000 1.022 114 S CA -0.553 57.627 58.200 -0.032 0.000 1.014 114 S CB 0.243 63.411 63.200 -0.054 0.000 0.963 114 S HN 0.097 nan 8.310 nan 0.000 0.540 115 V N 1.059 120.998 119.914 0.041 0.000 3.240 115 V HA 0.584 4.705 4.120 0.002 0.000 0.306 115 V C -0.696 175.370 176.094 -0.048 0.000 1.227 115 V CA -1.033 61.285 62.300 0.031 0.000 1.047 115 V CB 1.779 33.679 31.823 0.128 0.000 1.203 115 V HN 0.359 nan 8.190 nan 0.000 0.471 116 E N 0.697 120.985 120.200 0.147 0.000 2.244 116 E HA 0.316 4.667 4.350 0.002 0.000 0.260 116 E C -1.182 175.437 176.600 0.032 0.000 0.884 116 E CA -0.590 55.863 56.400 0.089 0.000 0.777 116 E CB 2.122 31.854 29.700 0.052 0.000 1.197 116 E HN 0.432 nan 8.360 nan 0.000 0.416 117 K N 2.760 123.135 120.400 -0.043 0.000 2.349 117 K HA 0.267 4.588 4.320 0.002 0.000 0.288 117 K C -0.903 175.638 176.600 -0.097 0.000 1.058 117 K CA -0.229 55.888 56.287 -0.283 0.000 0.953 117 K CB 0.666 32.867 32.500 -0.498 0.000 0.997 117 K HN 0.198 nan 8.250 nan 0.000 0.477 118 V N 5.180 125.047 119.914 -0.077 0.000 2.495 118 V HA 0.186 4.308 4.120 0.002 0.000 0.298 118 V C -0.116 175.962 176.094 -0.027 0.000 1.031 118 V CA -0.858 61.429 62.300 -0.020 0.000 0.871 118 V CB 1.557 33.343 31.823 -0.061 0.000 0.988 118 V HN 0.711 nan 8.190 nan 0.000 0.432 119 K N 4.745 125.110 120.400 -0.059 0.000 2.127 119 K HA 0.231 4.553 4.320 0.002 0.000 0.261 119 K C 1.124 177.532 176.600 -0.320 0.000 1.129 119 K CA -0.137 55.944 56.287 -0.343 0.000 0.993 119 K CB 0.127 32.434 32.500 -0.322 0.000 1.410 119 K HN 0.802 nan 8.250 nan 0.000 0.380 120 I N 0.747 121.071 120.570 -0.410 0.000 2.617 120 I HA -0.005 4.167 4.170 0.002 0.000 0.256 120 I C 0.180 176.124 176.117 -0.289 0.000 1.167 120 I CA 0.621 61.597 61.300 -0.540 0.000 1.469 120 I CB 0.167 37.569 38.000 -0.995 0.000 1.098 120 I HN 0.314 nan 8.210 nan 0.000 0.436 121 L N 2.864 123.930 121.223 -0.260 0.000 2.502 121 L HA 0.511 4.852 4.340 0.002 0.000 0.249 121 L C -2.571 174.161 176.870 -0.230 0.000 1.446 121 L CA -1.697 53.021 54.840 -0.204 0.000 0.887 121 L CB 0.929 42.922 42.059 -0.110 0.000 1.126 121 L HN -0.097 nan 8.230 nan 0.000 0.509 122 P HA -0.030 nan 4.420 nan 0.000 0.262 122 P C 0.037 177.249 177.300 -0.147 0.000 1.182 122 P CA 0.161 63.144 63.100 -0.195 0.000 0.761 122 P CB 0.678 32.287 31.700 -0.152 0.000 0.795 126 R N 0.153 120.580 120.500 -0.122 0.000 2.299 126 R HA 0.169 4.510 4.340 0.002 0.000 0.197 126 R C -0.093 176.084 176.300 -0.205 0.000 0.971 126 R CA 0.055 56.034 56.100 -0.203 0.000 1.030 126 R CB -0.265 29.845 30.300 -0.316 0.000 0.932 126 R HN 0.241 nan 8.270 nan 0.000 0.477 127 W N 2.081 123.380 121.300 -0.003 0.000 1.664 127 W HA 0.053 4.714 4.660 0.002 0.000 0.428 127 W C 1.205 177.744 176.519 0.034 0.000 0.726 127 W CA -0.259 57.098 57.345 0.019 0.000 1.774 127 W CB 0.260 29.715 29.460 -0.009 0.000 1.801 127 W HN 0.014 nan 8.180 nan 0.000 0.243 128 T N -2.968 111.703 114.554 0.194 0.000 3.055 128 T HA -0.130 4.222 4.350 0.002 0.000 0.265 128 T C 1.274 176.017 174.700 0.071 0.000 1.111 128 T CA 0.852 63.013 62.100 0.102 0.000 1.118 128 T CB 0.149 69.043 68.868 0.043 0.000 0.909 128 T HN 0.360 nan 8.240 nan 0.000 0.501 129 Q N 0.110 119.969 119.800 0.097 0.000 2.280 129 Q HA 0.209 4.551 4.340 0.002 0.000 0.201 129 Q C -0.555 175.204 176.000 -0.401 0.000 0.890 129 Q CA 0.116 55.850 55.803 -0.115 0.000 0.947 129 Q CB 0.331 28.980 28.738 -0.148 0.000 1.081 129 Q HN 0.711 nan 8.270 nan 0.000 0.502 130 H N -1.770 117.262 119.070 -0.063 0.000 2.928 130 H HA 0.286 4.843 4.556 0.002 0.000 0.371 130 H C -0.765 174.498 175.328 -0.108 0.000 1.186 130 H CA -0.592 55.348 56.048 -0.179 0.000 1.134 130 H CB 1.647 31.197 29.762 -0.354 0.000 1.824 130 H HN -0.170 nan 8.280 nan 0.000 0.554 131 T N 1.044 115.588 114.554 -0.017 0.000 2.869 131 T HA 0.241 4.593 4.350 0.002 0.000 0.295 131 T C 0.922 175.582 174.700 -0.067 0.000 0.987 131 T CA 0.081 62.151 62.100 -0.049 0.000 1.109 131 T CB 0.576 69.386 68.868 -0.098 0.000 0.932 131 T HN 0.842 nan 8.240 nan 0.000 0.518 132 T N -2.809 111.720 114.554 -0.042 0.000 3.058 132 T HA 0.061 4.412 4.350 0.002 0.000 0.278 132 T C 1.573 176.254 174.700 -0.031 0.000 0.974 132 T CA -0.095 61.986 62.100 -0.031 0.000 0.893 132 T CB -0.183 68.722 68.868 0.062 0.000 1.138 132 T HN 0.604 nan 8.240 nan 0.000 0.529 133 T N -0.427 114.086 114.554 -0.068 0.000 3.129 133 T HA 0.345 4.696 4.350 0.002 0.000 0.251 133 T C 1.300 175.926 174.700 -0.124 0.000 1.117 133 T CA 0.003 62.069 62.100 -0.056 0.000 1.034 133 T CB -0.478 68.362 68.868 -0.047 0.000 0.968 133 T HN 0.504 nan 8.240 nan 0.000 0.526 134 G N 0.216 108.862 108.800 -0.257 0.000 2.265 134 G HA2 0.465 4.426 3.960 0.002 0.000 0.240 134 G HA3 0.465 4.426 3.960 0.002 0.000 0.240 134 G C 0.173 174.872 174.900 -0.335 0.000 1.270 134 G CA -0.025 44.769 45.100 -0.510 0.000 0.901 134 G HN 0.692 nan 8.290 nan 0.000 0.507 135 G N -0.630 108.008 108.800 -0.270 0.000 2.721 135 G HA2 0.673 4.635 3.960 0.002 0.000 0.296 135 G HA3 0.673 4.635 3.960 0.002 0.000 0.296 135 G C -1.208 173.810 174.900 0.197 0.000 1.383 135 G CA 0.153 45.316 45.100 0.106 0.000 0.788 135 G HN 1.163 nan 8.290 nan 0.000 0.500 136 S N -1.710 114.205 115.700 0.359 0.000 2.546 136 S HA 0.420 4.891 4.470 0.002 0.000 0.274 136 S C 0.953 175.666 174.600 0.188 0.000 1.121 136 S CA -0.578 57.829 58.200 0.345 0.000 0.887 136 S CB 1.772 65.350 63.200 0.630 0.000 1.094 136 S HN 0.583 nan 8.310 nan 0.000 0.474 137 R N 1.824 122.394 120.500 0.117 0.000 2.200 137 R HA -0.082 4.259 4.340 0.002 0.000 0.234 137 R C 2.055 178.379 176.300 0.040 0.000 1.127 137 R CA 1.340 57.477 56.100 0.062 0.000 0.989 137 R CB -0.504 29.819 30.300 0.038 0.000 0.869 137 R HN 0.677 nan 8.270 nan 0.000 0.459 138 A N 0.120 122.963 122.820 0.039 0.000 2.067 138 A HA -0.095 4.226 4.320 0.002 0.000 0.219 138 A C 1.375 178.948 177.584 -0.018 0.000 1.158 138 A CA 0.774 52.800 52.037 -0.017 0.000 0.661 138 A CB 0.046 18.982 19.000 -0.106 0.000 0.801 138 A HN 0.378 nan 8.150 nan 0.000 0.452 139 c N 0.300 118.909 118.600 0.015 0.000 2.624 139 c HA 0.669 5.241 4.570 0.002 0.000 0.263 139 c C 1.135 175.225 174.090 0.001 0.000 1.587 139 c CA -0.949 55.347 56.329 -0.054 0.000 1.718 139 c CB -1.627 40.798 42.510 -0.141 0.000 3.050 139 c HN 0.635 nan 8.230 nan 0.000 0.517 140 A N 0.656 123.484 122.820 0.013 0.000 2.366 140 A HA 0.659 4.981 4.320 0.002 0.000 0.249 140 A C -0.313 177.280 177.584 0.015 0.000 1.084 140 A CA 0.200 52.253 52.037 0.025 0.000 0.794 140 A CB 0.435 19.448 19.000 0.022 0.000 1.034 140 A HN 0.378 nan 8.150 nan 0.000 0.491 141 V N 1.282 121.209 119.914 0.023 0.000 2.569 141 V HA 0.389 4.510 4.120 0.002 0.000 0.301 141 V C 0.267 176.372 176.094 0.018 0.000 1.044 141 V CA 0.165 62.477 62.300 0.019 0.000 0.874 141 V CB 1.179 33.018 31.823 0.027 0.000 1.002 141 V HN 1.319 nan 8.190 nan 0.000 0.424 142 S N 3.714 119.421 115.700 0.012 0.000 3.614 142 S HA -0.196 4.275 4.470 0.002 0.000 0.360 142 S C 1.417 176.024 174.600 0.010 0.000 1.023 142 S CA 1.514 59.721 58.200 0.011 0.000 1.114 142 S CB -1.256 61.951 63.200 0.012 0.000 0.907 142 S HN 2.331 nan 8.310 nan 0.000 0.470 143 G N -0.364 108.442 108.800 0.010 0.000 2.184 143 G HA2 -0.327 3.634 3.960 0.002 0.000 0.264 143 G HA3 -0.327 3.634 3.960 0.002 0.000 0.264 143 G C -0.267 174.640 174.900 0.012 0.000 0.975 143 G CA 0.428 45.533 45.100 0.009 0.000 0.642 143 G HN 0.729 nan 8.290 nan 0.000 0.536 144 N N 0.812 119.522 118.700 0.016 0.000 2.335 144 N HA 0.607 5.348 4.740 0.002 0.000 0.304 144 N C -2.850 172.678 175.510 0.030 0.000 1.135 144 N CA -1.733 51.328 53.050 0.019 0.000 0.817 144 N CB 1.939 40.435 38.487 0.016 0.000 1.294 144 N HN -0.064 nan 8.380 nan 0.000 0.497 145 P HA 0.025 nan 4.420 nan 0.000 0.264 145 P C -0.650 176.698 177.300 0.079 0.000 1.183 145 P CA 0.370 63.505 63.100 0.059 0.000 0.763 145 P CB 0.795 32.520 31.700 0.041 0.000 0.807 146 S N 2.049 117.824 115.700 0.125 0.000 2.973 146 S HA 0.826 5.297 4.470 0.002 0.000 0.317 146 S C -1.888 172.891 174.600 0.299 0.000 1.196 146 S CA -0.370 57.927 58.200 0.162 0.000 0.894 146 S CB 0.453 63.715 63.200 0.104 0.000 1.292 146 S HN 0.254 nan 8.310 nan 0.000 0.614 147 F N 0.227 120.198 119.950 0.035 0.000 2.741 147 F HA 0.563 5.091 4.527 0.003 0.000 0.311 147 F C -1.711 174.099 175.800 0.016 0.000 1.149 147 F CA -1.356 56.655 58.000 0.017 0.000 0.930 147 F CB 0.584 39.700 39.000 0.193 0.000 1.312 147 F HN 0.570 nan 8.300 nan 0.000 0.450 148 F N 4.458 124.074 119.950 -0.556 0.000 2.604 148 F HA 0.086 4.614 4.527 0.002 0.000 0.393 148 F C 1.690 177.455 175.800 -0.059 0.000 1.043 148 F CA 0.286 58.062 58.000 -0.374 0.000 1.227 148 F CB 0.223 38.841 39.000 -0.636 0.000 1.016 148 F HN 0.298 nan 8.300 nan 0.000 0.556 149 R N 1.970 122.580 120.500 0.184 0.000 2.148 149 R HA -0.100 4.242 4.340 0.002 0.000 0.227 149 R C 0.977 177.424 176.300 0.244 0.000 1.103 149 R CA 0.870 57.084 56.100 0.190 0.000 0.983 149 R CB -0.316 30.054 30.300 0.118 0.000 0.874 149 R HN 0.559 nan 8.270 nan 0.000 0.451 150 N N -0.282 118.547 118.700 0.215 0.000 2.336 150 N HA 0.075 4.817 4.740 0.002 0.000 0.189 150 N C 0.108 175.804 175.510 0.311 0.000 1.113 150 N CA 0.431 53.659 53.050 0.297 0.000 0.858 150 N CB 0.416 39.008 38.487 0.174 0.000 0.970 150 N HN 0.058 nan 8.380 nan 0.000 0.471 151 M N 0.078 119.853 119.600 0.291 0.000 2.716 151 M HA 0.452 4.933 4.480 0.002 0.000 0.307 151 M C -0.563 176.000 176.300 0.439 0.000 1.223 151 M CA -0.995 54.493 55.300 0.313 0.000 0.871 151 M CB 2.101 34.871 32.600 0.284 0.000 1.739 151 M HN -0.432 nan 8.290 nan 0.000 0.475 152 V N 1.148 121.273 119.914 0.353 0.000 2.483 152 V HA 0.329 4.451 4.120 0.002 0.000 0.297 152 V C -1.420 174.774 176.094 0.165 0.000 1.027 152 V CA -0.670 61.779 62.300 0.250 0.000 0.855 152 V CB 2.215 34.117 31.823 0.132 0.000 0.995 152 V HN 0.864 nan 8.190 nan 0.000 0.424 153 W N 7.056 128.237 121.300 -0.199 0.000 2.367 153 W HA 0.547 5.208 4.660 0.002 0.000 0.329 153 W C -0.636 175.717 176.519 -0.277 0.000 1.066 153 W CA -1.565 55.551 57.345 -0.382 0.000 1.435 153 W CB 0.588 29.518 29.460 -0.884 0.000 1.296 153 W HN 0.447 nan 8.180 nan 0.000 0.401 154 L N 7.084 128.367 121.223 0.101 0.000 2.367 154 L HA 0.312 4.653 4.340 0.002 0.000 0.275 154 L C 1.100 178.096 176.870 0.210 0.000 1.129 154 L CA 0.205 55.001 54.840 -0.073 0.000 0.839 154 L CB 0.528 42.336 42.059 -0.420 0.000 1.133 154 L HN 0.388 nan 8.230 nan 0.000 0.453 155 T N -1.474 113.106 114.554 0.043 0.000 2.864 155 T HA 0.275 4.627 4.350 0.002 0.000 0.289 155 T C -0.375 174.400 174.700 0.125 0.000 1.082 155 T CA -0.986 61.164 62.100 0.084 0.000 1.009 155 T CB 1.759 70.434 68.868 -0.321 0.000 1.234 155 T HN 0.527 nan 8.240 nan 0.000 0.526 156 E N 1.007 121.298 120.200 0.152 0.000 2.568 156 E HA -0.048 4.303 4.350 0.002 0.000 0.262 156 E C -0.765 175.813 176.600 -0.036 0.000 0.961 156 E CA 0.424 56.878 56.400 0.091 0.000 0.945 156 E CB 0.412 30.138 29.700 0.043 0.000 0.924 156 E HN 0.686 nan 8.360 nan 0.000 0.467 157 K N 2.790 123.146 120.400 -0.075 0.000 2.463 157 K HA 0.375 4.696 4.320 0.002 0.000 0.255 157 K C -0.021 176.536 176.600 -0.073 0.000 0.942 157 K CA 0.093 56.327 56.287 -0.088 0.000 0.814 157 K CB 0.828 33.257 32.500 -0.118 0.000 1.122 157 K HN 0.702 nan 8.250 nan 0.000 0.425 158 G N 2.678 111.445 108.800 -0.054 0.000 2.221 158 G HA2 -0.304 3.657 3.960 0.002 0.000 0.265 158 G HA3 -0.304 3.657 3.960 0.002 0.000 0.265 158 G C 0.227 175.109 174.900 -0.030 0.000 1.041 158 G CA 0.801 45.876 45.100 -0.041 0.000 0.807 158 G HN 0.968 nan 8.290 nan 0.000 0.502 159 S N -2.211 113.473 115.700 -0.026 0.000 3.382 159 S HA -0.219 4.252 4.470 0.002 0.000 0.293 159 S C 0.452 175.059 174.600 0.010 0.000 1.262 159 S CA 1.557 59.751 58.200 -0.009 0.000 0.969 159 S CB -1.271 61.923 63.200 -0.009 0.000 1.136 159 S HN 1.080 nan 8.310 nan 0.000 0.635 160 N N 0.015 118.717 118.700 0.004 0.000 2.229 160 N HA 0.420 5.161 4.740 0.002 0.000 0.298 160 N C -1.308 174.231 175.510 0.048 0.000 1.114 160 N CA -0.342 52.723 53.050 0.026 0.000 0.776 160 N CB 1.642 40.123 38.487 -0.011 0.000 1.501 160 N HN 0.337 nan 8.380 nan 0.000 0.474 161 Y N 2.465 122.754 120.300 -0.019 0.000 2.749 161 Y HA 0.312 4.863 4.550 0.002 0.000 0.343 161 Y C -2.252 173.668 175.900 0.034 0.000 1.015 161 Y CA -1.682 56.427 58.100 0.015 0.000 1.270 161 Y CB 0.973 39.515 38.460 0.138 0.000 1.097 161 Y HN 0.380 nan 8.280 nan 0.000 0.571 162 P HA -0.004 nan 4.420 nan 0.000 0.271 162 P C -0.335 177.143 177.300 0.297 0.000 1.233 162 P CA -0.038 63.119 63.100 0.095 0.000 0.789 162 P CB 1.150 32.821 31.700 -0.048 0.000 0.951 163 V N 0.565 120.625 119.914 0.243 0.000 2.584 163 V HA 0.120 4.241 4.120 0.002 0.000 0.303 163 V C 1.019 177.280 176.094 0.278 0.000 1.035 163 V CA 0.385 62.833 62.300 0.246 0.000 1.172 163 V CB -0.723 31.217 31.823 0.196 0.000 0.896 163 V HN 0.707 nan 8.190 nan 0.000 0.486 164 A N 6.528 129.479 122.820 0.218 0.000 2.260 164 A HA 0.644 4.965 4.320 0.002 0.000 0.308 164 A C 0.036 177.774 177.584 0.258 0.000 1.254 164 A CA -0.642 51.477 52.037 0.136 0.000 0.874 164 A CB 0.371 19.122 19.000 -0.414 0.000 1.153 164 A HN 0.832 nan 8.150 nan 0.000 0.527 165 K N 1.736 122.359 120.400 0.372 0.000 2.426 165 K HA 0.606 4.927 4.320 0.002 0.000 0.254 165 K C -0.293 176.473 176.600 0.277 0.000 0.936 165 K CA -0.442 56.024 56.287 0.298 0.000 0.801 165 K CB 2.547 35.156 32.500 0.181 0.000 1.139 165 K HN 0.822 nan 8.250 nan 0.000 0.424 166 G N 0.278 109.266 108.800 0.313 0.000 2.620 166 G HA2 0.531 4.493 3.960 0.002 0.000 0.301 166 G HA3 0.531 4.493 3.960 0.002 0.000 0.301 166 G C -1.406 173.626 174.900 0.220 0.000 1.347 166 G CA -0.399 44.778 45.100 0.128 0.000 0.971 166 G HN 0.354 nan 8.290 nan 0.000 0.488 167 S N -0.300 115.476 115.700 0.126 0.000 2.546 167 S HA 0.731 5.202 4.470 0.002 0.000 0.274 167 S C -2.072 172.638 174.600 0.183 0.000 1.121 167 S CA -0.615 57.665 58.200 0.134 0.000 0.887 167 S CB 1.608 64.838 63.200 0.051 0.000 1.094 167 S HN 0.918 nan 8.310 nan 0.000 0.474 168 Y N 4.004 124.335 120.300 0.052 0.000 2.361 168 Y HA 0.536 5.087 4.550 0.002 0.000 0.328 168 Y C -0.959 174.962 175.900 0.035 0.000 1.044 168 Y CA -0.810 57.316 58.100 0.044 0.000 1.085 168 Y CB 1.280 39.786 38.460 0.077 0.000 1.194 168 Y HN 0.692 nan 8.280 nan 0.000 0.438 169 N N 4.647 122.921 118.700 -0.710 0.000 2.419 169 N HA 0.090 4.832 4.740 0.002 0.000 0.264 169 N C -0.887 174.008 175.510 -1.025 0.000 1.031 169 N CA -0.158 52.544 53.050 -0.580 0.000 0.951 169 N CB 0.645 38.972 38.487 -0.265 0.000 1.101 169 N HN 0.760 nan 8.380 nan 0.000 0.488 170 N N 2.491 120.846 118.700 -0.575 0.000 2.498 170 N HA -0.037 4.704 4.740 0.002 0.000 0.277 170 N C 0.362 175.699 175.510 -0.289 0.000 1.208 170 N CA 0.121 52.987 53.050 -0.306 0.000 1.029 170 N CB -0.145 38.319 38.487 -0.039 0.000 1.403 170 N HN 0.557 nan 8.380 nan 0.000 0.500 171 T N -1.502 112.933 114.554 -0.198 0.000 3.163 171 T HA -0.003 4.348 4.350 0.002 0.000 0.252 171 T C 1.568 176.196 174.700 -0.120 0.000 1.056 171 T CA 0.213 62.271 62.100 -0.070 0.000 0.947 171 T CB -0.353 68.594 68.868 0.132 0.000 1.016 171 T HN 0.301 nan 8.240 nan 0.000 0.554 172 S N 0.918 116.547 115.700 -0.118 0.000 2.474 172 S HA 0.281 4.752 4.470 0.002 0.000 0.235 172 S C 2.131 176.668 174.600 -0.106 0.000 0.997 172 S CA 0.703 58.880 58.200 -0.038 0.000 0.949 172 S CB -0.906 62.317 63.200 0.039 0.000 0.766 172 S HN 1.286 nan 8.310 nan 0.000 0.517 173 G N -0.302 108.323 108.800 -0.291 0.000 2.175 173 G HA2 -0.169 3.793 3.960 0.002 0.000 0.244 173 G HA3 -0.169 3.793 3.960 0.002 0.000 0.244 173 G C -0.122 174.675 174.900 -0.172 0.000 0.982 173 G CA 0.337 45.301 45.100 -0.226 0.000 0.641 173 G HN 0.582 nan 8.290 nan 0.000 0.527 174 E N -0.556 119.546 120.200 -0.164 0.000 2.449 174 E HA 0.318 4.670 4.350 0.002 0.000 0.278 174 E C -0.186 176.365 176.600 -0.083 0.000 0.992 174 E CA -0.705 55.637 56.400 -0.097 0.000 0.807 174 E CB 0.923 30.605 29.700 -0.031 0.000 1.350 174 E HN 0.352 nan 8.360 nan 0.000 0.462 175 Q N 0.841 120.622 119.800 -0.032 0.000 2.349 175 Q HA 0.126 4.467 4.340 0.002 0.000 0.287 175 Q C -0.091 175.950 176.000 0.068 0.000 1.044 175 Q CA 0.784 56.599 55.803 0.019 0.000 0.918 175 Q CB 0.646 29.415 28.738 0.052 0.000 1.242 175 Q HN 0.308 nan 8.270 nan 0.000 0.405 176 M N 3.300 122.969 119.600 0.114 0.000 2.326 176 M HA 0.305 4.786 4.480 0.002 0.000 0.306 176 M C -1.654 174.785 176.300 0.231 0.000 1.054 176 M CA -1.095 54.303 55.300 0.164 0.000 0.922 176 M CB 1.183 33.885 32.600 0.171 0.000 1.632 176 M HN 0.547 nan 8.290 nan 0.000 0.436 177 L N 6.765 128.144 121.223 0.260 0.000 2.319 177 L HA 0.564 4.905 4.340 0.002 0.000 0.280 177 L C -1.539 175.555 176.870 0.373 0.000 1.099 177 L CA 0.411 55.442 54.840 0.317 0.000 0.828 177 L CB 0.420 42.594 42.059 0.192 0.000 1.150 177 L HN 0.674 nan 8.230 nan 0.000 0.442 178 I N 6.357 127.191 120.570 0.440 0.000 2.533 178 I HA 0.419 4.590 4.170 0.002 0.000 0.290 178 I C -0.674 175.778 176.117 0.558 0.000 1.056 178 I CA -0.477 61.110 61.300 0.479 0.000 1.057 178 I CB 1.882 40.181 38.000 0.499 0.000 1.240 178 I HN 0.517 nan 8.210 nan 0.000 0.423 179 I N 4.967 125.800 120.570 0.439 0.000 2.562 179 I HA 0.533 4.705 4.170 0.002 0.000 0.301 179 I C -0.976 175.376 176.117 0.392 0.000 1.003 179 I CA -0.456 60.993 61.300 0.249 0.000 1.127 179 I CB 1.668 39.702 38.000 0.056 0.000 1.304 179 I HN 0.652 nan 8.210 nan 0.000 0.446 180 W N 3.358 124.781 121.300 0.205 0.000 3.047 180 W HA 0.914 5.575 4.660 0.002 0.000 0.341 180 W C -0.793 175.797 176.519 0.118 0.000 1.225 180 W CA -0.982 56.461 57.345 0.164 0.000 1.150 180 W CB 0.825 30.441 29.460 0.260 0.000 1.470 180 W HN 0.609 nan 8.180 nan 0.000 0.578 181 G N -0.062 108.804 108.800 0.110 0.000 2.725 181 G HA2 0.630 4.591 3.960 0.002 0.000 0.288 181 G HA3 0.630 4.591 3.960 0.002 0.000 0.288 181 G C -2.263 172.485 174.900 -0.253 0.000 1.399 181 G CA -0.994 43.862 45.100 -0.406 0.000 0.859 181 G HN 1.156 nan 8.290 nan 0.000 0.479 182 V N -0.083 119.565 119.914 -0.442 0.000 2.588 182 V HA 0.568 4.689 4.120 0.002 0.000 0.304 182 V C -0.861 174.885 176.094 -0.580 0.000 1.042 182 V CA -0.907 61.145 62.300 -0.414 0.000 0.877 182 V CB 1.567 33.172 31.823 -0.365 0.000 0.996 182 V HN 0.909 nan 8.190 nan 0.000 0.425 183 H N 6.467 125.192 119.070 -0.575 0.000 2.562 183 H HA 0.426 4.983 4.556 0.002 0.000 0.314 183 H C -1.031 174.060 175.328 -0.396 0.000 1.079 183 H CA -0.701 55.063 56.048 -0.473 0.000 1.349 183 H CB 0.713 30.296 29.762 -0.298 0.000 1.432 183 H HN 0.753 nan 8.280 nan 0.000 0.479 184 H N 6.832 125.703 119.070 -0.333 0.000 2.690 184 H HA 0.212 4.770 4.556 0.002 0.000 0.280 184 H C -2.322 172.792 175.328 -0.356 0.000 1.138 184 H CA -2.146 53.736 56.048 -0.277 0.000 1.241 184 H CB 1.077 30.764 29.762 -0.125 0.000 1.394 184 H HN 0.578 nan 8.280 nan 0.000 0.489 185 P HA 0.001 nan 4.420 nan 0.000 0.273 185 P C 0.997 178.304 177.300 0.013 0.000 1.250 185 P CA -0.106 62.906 63.100 -0.147 0.000 0.793 185 P CB 1.278 32.965 31.700 -0.022 0.000 1.011 186 N N 0.020 118.763 118.700 0.071 0.000 2.333 186 N HA -0.073 4.668 4.740 0.002 0.000 0.178 186 N C -0.303 175.236 175.510 0.048 0.000 1.018 186 N CA 0.816 53.905 53.050 0.064 0.000 0.882 186 N CB 0.097 38.633 38.487 0.081 0.000 0.984 186 N HN 0.518 nan 8.380 nan 0.000 0.434 187 D N -2.674 117.759 120.400 0.056 0.000 2.643 187 D HA 0.183 4.824 4.640 0.002 0.000 0.283 187 D C -0.031 176.300 176.300 0.051 0.000 1.242 187 D CA -0.645 53.382 54.000 0.045 0.000 0.863 187 D CB 0.483 41.308 40.800 0.041 0.000 1.382 187 D HN -0.230 nan 8.370 nan 0.000 0.444 188 E N -0.374 119.850 120.200 0.041 0.000 2.208 188 E HA -0.117 4.234 4.350 0.002 0.000 0.193 188 E C 1.869 178.494 176.600 0.042 0.000 0.988 188 E CA 1.788 58.214 56.400 0.042 0.000 0.828 188 E CB -0.324 29.395 29.700 0.031 0.000 0.763 188 E HN 0.739 nan 8.360 nan 0.000 0.478 189 T N -0.590 113.985 114.554 0.036 0.000 2.746 189 T HA -0.204 4.147 4.350 0.002 0.000 0.267 189 T C 1.935 176.653 174.700 0.030 0.000 1.039 189 T CA 1.532 63.649 62.100 0.027 0.000 1.142 189 T CB -0.142 68.739 68.868 0.021 0.000 0.866 189 T HN 0.215 nan 8.240 nan 0.000 0.444 190 E N 0.773 121.005 120.200 0.053 0.000 2.031 190 E HA -0.292 4.059 4.350 0.002 0.000 0.193 190 E C 2.471 179.117 176.600 0.077 0.000 0.994 190 E CA 1.484 57.929 56.400 0.076 0.000 0.800 190 E CB -0.294 29.489 29.700 0.138 0.000 0.752 190 E HN 0.578 nan 8.360 nan 0.000 0.447 191 Q N 1.093 120.968 119.800 0.124 0.000 2.077 191 Q HA -0.230 4.111 4.340 0.002 0.000 0.206 191 Q C 2.189 178.260 176.000 0.118 0.000 0.989 191 Q CA 2.320 58.243 55.803 0.200 0.000 0.853 191 Q CB -0.284 28.548 28.738 0.156 0.000 0.907 191 Q HN 0.216 nan 8.270 nan 0.000 0.418 192 R N -0.699 119.834 120.500 0.055 0.000 2.066 192 R HA -0.115 4.227 4.340 0.002 0.000 0.232 192 R C 2.248 178.534 176.300 -0.023 0.000 1.131 192 R CA 1.932 58.047 56.100 0.026 0.000 0.955 192 R CB -0.530 29.782 30.300 0.021 0.000 0.851 192 R HN 0.588 nan 8.270 nan 0.000 0.432 193 T N -0.649 113.875 114.554 -0.051 0.000 2.746 193 T HA -0.121 4.231 4.350 0.002 0.000 0.267 193 T C 2.045 176.632 174.700 -0.188 0.000 1.039 193 T CA 1.273 63.317 62.100 -0.093 0.000 1.142 193 T CB -0.308 68.511 68.868 -0.082 0.000 0.866 193 T HN 0.215 nan 8.240 nan 0.000 0.444 194 L N -1.466 119.564 121.223 -0.323 0.000 2.162 194 L HA 0.149 4.491 4.340 0.002 0.000 0.205 194 L C 1.958 178.411 176.870 -0.694 0.000 1.086 194 L CA 1.102 55.531 54.840 -0.685 0.000 0.778 194 L CB -0.145 41.227 42.059 -1.145 0.000 0.928 194 L HN 0.281 nan 8.230 nan 0.000 0.446 195 Y N -2.734 117.573 120.300 0.010 0.000 2.448 195 Y HA 0.146 4.698 4.550 0.002 0.000 0.257 195 Y C 1.321 177.210 175.900 -0.017 0.000 1.089 195 Y CA -0.761 57.312 58.100 -0.045 0.000 1.245 195 Y CB 0.287 38.603 38.460 -0.240 0.000 1.282 195 Y HN -0.048 nan 8.280 nan 0.000 0.529 196 Q N -0.802 119.055 119.800 0.094 0.000 2.223 196 Q HA -0.230 4.111 4.340 0.002 0.000 0.152 196 Q C -0.590 175.449 176.000 0.066 0.000 1.694 196 Q CA 1.741 57.586 55.803 0.070 0.000 1.200 196 Q CB -1.750 27.033 28.738 0.075 0.000 1.182 196 Q HN 0.433 nan 8.270 nan 0.000 0.882 197 N N 0.667 119.405 118.700 0.063 0.000 2.493 197 N HA 0.495 5.237 4.740 0.002 0.000 0.275 197 N C 0.265 175.783 175.510 0.015 0.000 1.186 197 N CA 0.234 53.299 53.050 0.024 0.000 0.978 197 N CB 1.410 39.883 38.487 -0.023 0.000 1.184 197 N HN 0.183 nan 8.380 nan 0.000 0.487 198 V N -3.754 116.168 119.914 0.012 0.000 3.001 198 V HA 0.857 4.978 4.120 0.002 0.000 0.314 198 V C 0.892 176.992 176.094 0.010 0.000 1.099 198 V CA -0.786 61.521 62.300 0.011 0.000 0.989 198 V CB 1.035 32.872 31.823 0.023 0.000 1.040 198 V HN 0.846 nan 8.190 nan 0.000 0.434 199 G N 1.445 110.251 108.800 0.011 0.000 2.295 199 G HA2 -0.160 3.801 3.960 0.002 0.000 0.287 199 G HA3 -0.160 3.801 3.960 0.002 0.000 0.287 199 G C 0.183 175.114 174.900 0.053 0.000 1.055 199 G CA 0.660 45.778 45.100 0.030 0.000 0.922 199 G HN 1.869 nan 8.290 nan 0.000 0.503 200 T N -1.882 112.665 114.554 -0.011 0.000 2.788 200 T HA 0.753 5.104 4.350 0.002 0.000 0.280 200 T C 0.004 174.718 174.700 0.023 0.000 0.984 200 T CA 0.164 62.221 62.100 -0.071 0.000 0.972 200 T CB 1.823 70.522 68.868 -0.281 0.000 1.039 200 T HN 1.593 nan 8.240 nan 0.000 0.530 201 Y N -2.668 117.569 120.300 -0.104 0.000 2.638 201 Y HA 0.705 5.256 4.550 0.002 0.000 0.335 201 Y C -1.799 174.058 175.900 -0.072 0.000 1.155 201 Y CA -1.717 56.339 58.100 -0.073 0.000 1.046 201 Y CB 0.960 39.398 38.460 -0.036 0.000 1.303 201 Y HN 0.489 nan 8.280 nan 0.000 0.460 202 V N 2.753 122.695 119.914 0.046 0.000 2.443 202 V HA 0.579 4.700 4.120 0.002 0.000 0.293 202 V C -0.678 175.512 176.094 0.161 0.000 1.021 202 V CA -0.484 61.831 62.300 0.025 0.000 0.848 202 V CB 1.354 33.181 31.823 0.006 0.000 0.998 202 V HN 0.918 nan 8.190 nan 0.000 0.424 203 S N 4.403 120.213 115.700 0.184 0.000 2.472 203 S HA 0.885 5.356 4.470 0.002 0.000 0.303 203 S C -0.842 173.697 174.600 -0.101 0.000 1.099 203 S CA -0.702 57.552 58.200 0.089 0.000 1.077 203 S CB 1.939 65.227 63.200 0.146 0.000 1.031 203 S HN 0.419 nan 8.310 nan 0.000 0.487 204 V N 1.686 121.446 119.914 -0.258 0.000 2.709 204 V HA 0.904 5.025 4.120 0.002 0.000 0.308 204 V C 0.364 176.210 176.094 -0.414 0.000 1.062 204 V CA -0.384 61.563 62.300 -0.588 0.000 0.901 204 V CB 1.817 32.970 31.823 -1.116 0.000 1.003 204 V HN 1.250 nan 8.190 nan 0.000 0.425 205 G N 1.616 110.162 108.800 -0.424 0.000 2.740 205 G HA2 0.710 4.671 3.960 0.002 0.000 0.296 205 G HA3 0.710 4.671 3.960 0.002 0.000 0.296 205 G C -0.597 174.162 174.900 -0.236 0.000 1.439 205 G CA 0.127 45.076 45.100 -0.252 0.000 1.066 205 G HN 0.893 nan 8.290 nan 0.000 0.527 206 T N -1.977 112.481 114.554 -0.160 0.000 2.718 206 T HA 0.597 4.948 4.350 0.002 0.000 0.267 206 T C 1.955 176.617 174.700 -0.064 0.000 0.957 206 T CA 0.607 62.644 62.100 -0.105 0.000 1.025 206 T CB 1.041 69.864 68.868 -0.075 0.000 1.355 206 T HN 1.053 nan 8.240 nan 0.000 0.572 207 S N -0.014 115.665 115.700 -0.035 0.000 2.399 207 S HA -0.093 4.378 4.470 0.002 0.000 0.231 207 S C 1.798 176.387 174.600 -0.019 0.000 1.022 207 S CA 1.723 59.911 58.200 -0.020 0.000 0.983 207 S CB -1.357 61.843 63.200 -0.001 0.000 0.803 207 S HN 1.089 nan 8.310 nan 0.000 0.480 208 T N -2.151 112.391 114.554 -0.020 0.000 2.955 208 T HA 0.432 4.783 4.350 0.002 0.000 0.251 208 T C 0.081 174.766 174.700 -0.025 0.000 1.002 208 T CA -0.416 61.674 62.100 -0.016 0.000 0.970 208 T CB -0.195 68.670 68.868 -0.005 0.000 1.091 208 T HN 0.267 nan 8.240 nan 0.000 0.495 209 L N 2.721 123.921 121.223 -0.038 0.000 2.307 209 L HA 0.762 5.104 4.340 0.002 0.000 0.284 209 L C -1.160 175.671 176.870 -0.066 0.000 1.023 209 L CA -0.692 54.123 54.840 -0.042 0.000 0.810 209 L CB 1.566 43.606 42.059 -0.032 0.000 1.231 209 L HN 0.263 nan 8.230 nan 0.000 0.423 210 N N 3.829 122.500 118.700 -0.047 0.000 2.577 210 N HA 0.390 5.131 4.740 0.002 0.000 0.275 210 N C -1.636 173.857 175.510 -0.027 0.000 1.091 210 N CA -0.497 52.519 53.050 -0.056 0.000 0.843 210 N CB 0.809 39.269 38.487 -0.045 0.000 1.295 210 N HN 0.612 nan 8.380 nan 0.000 0.530 211 K N 2.681 123.065 120.400 -0.027 0.000 2.471 211 K HA 0.462 4.783 4.320 0.002 0.000 0.252 211 K C -1.061 175.567 176.600 0.046 0.000 0.938 211 K CA -0.761 55.552 56.287 0.043 0.000 0.796 211 K CB 1.525 34.112 32.500 0.145 0.000 1.161 211 K HN 0.615 nan 8.250 nan 0.000 0.425 212 R N 1.523 122.056 120.500 0.056 0.000 2.939 212 R HA 0.607 4.948 4.340 0.002 0.000 0.254 212 R C -1.296 175.062 176.300 0.098 0.000 1.123 212 R CA -0.525 55.620 56.100 0.075 0.000 1.020 212 R CB 1.917 32.245 30.300 0.048 0.000 1.206 212 R HN 0.586 nan 8.270 nan 0.000 0.491 213 S N 0.008 115.775 115.700 0.111 0.000 2.533 213 S HA 0.331 4.802 4.470 0.002 0.000 0.271 213 S C -1.491 173.165 174.600 0.094 0.000 1.143 213 S CA -0.897 57.362 58.200 0.098 0.000 0.891 213 S CB 1.967 65.221 63.200 0.091 0.000 1.105 213 S HN 0.707 nan 8.310 nan 0.000 0.468 214 T N 0.099 114.702 114.554 0.083 0.000 2.792 214 T HA 0.692 5.044 4.350 0.002 0.000 0.280 214 T C -3.098 171.647 174.700 0.075 0.000 0.990 214 T CA -2.388 59.751 62.100 0.066 0.000 0.960 214 T CB 0.892 69.796 68.868 0.060 0.000 0.939 214 T HN 0.210 nan 8.240 nan 0.000 0.439 215 P HA 0.255 nan 4.420 nan 0.000 0.269 215 P C -0.556 176.836 177.300 0.153 0.000 1.209 215 P CA -0.268 62.866 63.100 0.057 0.000 0.776 215 P CB 0.395 32.024 31.700 -0.120 0.000 0.876 216 E N 1.707 122.099 120.200 0.320 0.000 2.155 216 E HA 0.370 4.721 4.350 0.002 0.000 0.264 216 E C -0.431 176.198 176.600 0.048 0.000 0.886 216 E CA -0.495 55.947 56.400 0.070 0.000 0.752 216 E CB 0.989 30.619 29.700 -0.116 0.000 1.133 216 E HN 0.358 nan 8.360 nan 0.000 0.414 217 I N 2.873 123.456 120.570 0.022 0.000 2.371 217 I HA 0.504 4.675 4.170 0.002 0.000 0.290 217 I C -0.019 176.101 176.117 0.005 0.000 1.028 217 I CA -0.067 61.242 61.300 0.015 0.000 1.345 217 I CB 0.956 38.968 38.000 0.021 0.000 1.407 217 I HN 0.532 nan 8.210 nan 0.000 0.501 218 A N 3.772 126.595 122.820 0.006 0.000 2.582 218 A HA 0.492 4.813 4.320 0.002 0.000 0.297 218 A C -0.506 177.084 177.584 0.010 0.000 1.059 218 A CA -0.609 51.429 52.037 0.000 0.000 0.705 218 A CB 1.045 20.034 19.000 -0.019 0.000 1.279 218 A HN 0.486 nan 8.150 nan 0.000 0.404 219 T N 2.715 117.276 114.554 0.011 0.000 2.799 219 T HA 0.447 4.798 4.350 0.002 0.000 0.296 219 T C 0.316 175.022 174.700 0.011 0.000 0.947 219 T CA 0.549 62.658 62.100 0.015 0.000 1.141 219 T CB -0.213 68.664 68.868 0.014 0.000 0.891 219 T HN 0.591 nan 8.240 nan 0.000 0.533 220 R N 3.123 123.633 120.500 0.016 0.000 2.888 220 R HA 0.501 4.842 4.340 0.002 0.000 0.266 220 R C -2.770 173.538 176.300 0.014 0.000 1.020 220 R CA -2.271 53.836 56.100 0.012 0.000 0.963 220 R CB 0.648 30.957 30.300 0.015 0.000 1.197 220 R HN 0.336 nan 8.270 nan 0.000 0.481 221 P HA -0.005 nan 4.420 nan 0.000 0.266 221 P C -0.962 176.344 177.300 0.010 0.000 1.195 221 P CA 0.017 63.123 63.100 0.009 0.000 0.768 221 P CB 0.467 32.172 31.700 0.008 0.000 0.838 222 K N 1.310 121.713 120.400 0.006 0.000 2.368 222 K HA 0.316 4.638 4.320 0.002 0.000 0.282 222 K C -0.591 176.007 176.600 -0.004 0.000 1.035 222 K CA -0.275 56.012 56.287 0.000 0.000 0.973 222 K CB 0.438 32.937 32.500 -0.002 0.000 0.957 222 K HN 0.178 nan 8.250 nan 0.000 0.474 223 V N 3.859 123.766 119.914 -0.012 0.000 2.531 223 V HA 0.103 4.225 4.120 0.002 0.000 0.301 223 V C -0.156 175.916 176.094 -0.037 0.000 1.034 223 V CA -1.062 61.230 62.300 -0.013 0.000 0.865 223 V CB 1.519 33.344 31.823 0.003 0.000 0.995 223 V HN 0.869 nan 8.190 nan 0.000 0.424 224 N N 3.619 122.302 118.700 -0.029 0.000 2.696 224 N HA -0.229 4.513 4.740 0.002 0.000 0.249 224 N C 1.198 176.673 175.510 -0.058 0.000 1.090 224 N CA 1.743 54.767 53.050 -0.042 0.000 0.716 224 N CB -1.096 37.358 38.487 -0.055 0.000 1.020 224 N HN 1.619 nan 8.380 nan 0.000 0.548 225 G N -2.020 106.755 108.800 -0.041 0.000 2.179 225 G HA2 -0.308 3.653 3.960 0.002 0.000 0.260 225 G HA3 -0.308 3.653 3.960 0.002 0.000 0.260 225 G C -0.119 174.758 174.900 -0.040 0.000 0.977 225 G CA 0.540 45.619 45.100 -0.034 0.000 0.641 225 G HN 0.428 nan 8.290 nan 0.000 0.533 226 L N -0.153 121.029 121.223 -0.068 0.000 2.365 226 L HA 0.666 5.008 4.340 0.002 0.000 0.273 226 L C 1.498 178.357 176.870 -0.019 0.000 1.000 226 L CA -0.311 54.489 54.840 -0.065 0.000 0.819 226 L CB 1.957 43.889 42.059 -0.212 0.000 1.284 226 L HN 0.075 nan 8.230 nan 0.000 0.418 227 G N 0.531 109.345 108.800 0.023 0.000 2.777 227 G HA2 -0.028 3.934 3.960 0.002 0.000 0.211 227 G HA3 -0.028 3.934 3.960 0.002 0.000 0.211 227 G C 0.627 175.571 174.900 0.074 0.000 1.149 227 G CA 0.213 45.337 45.100 0.040 0.000 0.785 227 G HN 0.591 nan 8.290 nan 0.000 0.536 228 S N -0.002 115.773 115.700 0.125 0.000 2.655 228 S HA 0.775 5.246 4.470 0.002 0.000 0.265 228 S C -0.115 174.661 174.600 0.292 0.000 1.240 228 S CA -0.598 57.736 58.200 0.223 0.000 0.986 228 S CB 1.755 65.205 63.200 0.417 0.000 0.985 228 S HN 0.131 nan 8.310 nan 0.000 0.562 229 R N -0.350 120.368 120.500 0.365 0.000 2.739 229 R HA 0.484 4.825 4.340 0.002 0.000 0.271 229 R C -1.299 175.193 176.300 0.319 0.000 1.010 229 R CA -0.586 55.734 56.100 0.367 0.000 0.897 229 R CB 1.743 32.178 30.300 0.225 0.000 1.236 229 R HN 0.718 nan 8.270 nan 0.000 0.466 230 M N 1.218 120.940 119.600 0.203 0.000 2.253 230 M HA 0.326 4.807 4.480 0.002 0.000 0.314 230 M C -0.373 175.691 176.300 -0.392 0.000 1.019 230 M CA -0.431 54.722 55.300 -0.244 0.000 0.932 230 M CB 2.480 34.830 32.600 -0.417 0.000 1.606 230 M HN 0.413 nan 8.290 nan 0.000 0.430 231 E N 3.598 123.487 120.200 -0.520 0.000 2.092 231 E HA 0.433 4.784 4.350 0.002 0.000 0.271 231 E C -1.685 174.497 176.600 -0.697 0.000 0.919 231 E CA -0.412 55.766 56.400 -0.371 0.000 0.760 231 E CB 0.972 30.649 29.700 -0.039 0.000 1.106 231 E HN 0.423 nan 8.360 nan 0.000 0.408 232 F N 1.895 121.597 119.950 -0.414 0.000 2.397 232 F HA 0.417 4.946 4.527 0.003 0.000 0.331 232 F C 0.537 175.829 175.800 -0.847 0.000 1.090 232 F CA -0.330 57.221 58.000 -0.749 0.000 1.065 232 F CB 1.996 40.332 39.000 -1.106 0.000 1.184 232 F HN 0.280 nan 8.300 nan 0.000 0.499 233 S N 1.708 116.894 115.700 -0.856 0.000 2.667 233 S HA 0.631 5.103 4.470 0.002 0.000 0.292 233 S C -1.612 172.361 174.600 -1.045 0.000 1.126 233 S CA -0.766 56.909 58.200 -0.875 0.000 0.881 233 S CB 2.373 65.033 63.200 -0.901 0.000 1.132 233 S HN 0.706 nan 8.310 nan 0.000 0.492 234 W N -0.073 120.753 121.300 -0.790 0.000 3.075 234 W HA 0.769 5.430 4.660 0.003 0.000 0.334 234 W C -1.499 175.032 176.519 0.020 0.000 1.243 234 W CA -0.632 56.477 57.345 -0.392 0.000 1.170 234 W CB 0.832 30.271 29.460 -0.035 0.000 1.452 234 W HN 0.684 nan 8.180 nan 0.000 0.572 235 T N 1.099 115.907 114.554 0.424 0.000 2.843 235 T HA 0.577 4.928 4.350 0.002 0.000 0.302 235 T C -1.569 173.382 174.700 0.418 0.000 1.232 235 T CA -0.670 61.554 62.100 0.206 0.000 1.009 235 T CB 1.527 70.579 68.868 0.308 0.000 1.254 235 T HN 0.439 nan 8.240 nan 0.000 0.504 236 L N 3.546 124.933 121.223 0.273 0.000 2.257 236 L HA 0.530 4.871 4.340 0.002 0.000 0.290 236 L C -0.529 176.451 176.870 0.184 0.000 1.044 236 L CA -0.956 54.055 54.840 0.285 0.000 0.810 236 L CB 1.256 43.474 42.059 0.264 0.000 1.193 236 L HN 0.460 nan 8.230 nan 0.000 0.425 237 L N 3.900 125.235 121.223 0.187 0.000 2.281 237 L HA 0.327 4.669 4.340 0.002 0.000 0.285 237 L C -0.042 176.875 176.870 0.079 0.000 1.074 237 L CA 0.018 54.937 54.840 0.131 0.000 0.817 237 L CB 0.584 42.746 42.059 0.171 0.000 1.168 237 L HN 0.415 nan 8.230 nan 0.000 0.434 238 D N 4.682 125.109 120.400 0.044 0.000 2.368 238 D HA 0.140 4.781 4.640 0.002 0.000 0.240 238 D C 0.320 176.574 176.300 -0.077 0.000 1.169 238 D CA 0.219 54.222 54.000 0.005 0.000 0.906 238 D CB 0.574 41.389 40.800 0.025 0.000 1.187 238 D HN 0.528 nan 8.370 nan 0.000 0.435 239 M N 0.948 120.434 119.600 -0.189 0.000 2.261 239 M HA -0.085 4.396 4.480 0.002 0.000 0.350 239 M C 0.155 176.213 176.300 -0.405 0.000 1.343 239 M CA 0.820 55.787 55.300 -0.555 0.000 1.003 239 M CB -0.088 32.035 32.600 -0.796 0.000 1.848 239 M HN 0.621 nan 8.290 nan 0.000 0.456 240 W N -0.522 120.772 121.300 -0.010 0.000 2.062 240 W HA -0.252 4.409 4.660 0.002 0.000 0.257 240 W C 0.068 176.559 176.519 -0.047 0.000 1.024 240 W CA 0.240 57.562 57.345 -0.038 0.000 0.471 240 W CB -1.693 27.752 29.460 -0.025 0.000 2.039 240 W HN 0.537 nan 8.180 nan 0.000 1.321 241 D N 0.300 120.742 120.400 0.070 0.000 2.312 241 D HA 0.498 5.140 4.640 0.002 0.000 0.248 241 D C 0.308 176.599 176.300 -0.016 0.000 1.086 241 D CA 0.238 54.259 54.000 0.035 0.000 0.948 241 D CB 1.149 41.965 40.800 0.027 0.000 1.162 241 D HN -0.148 nan 8.370 nan 0.000 0.446 242 T N 1.634 116.174 114.554 -0.024 0.000 2.855 242 T HA 0.479 4.831 4.350 0.002 0.000 0.281 242 T C -0.296 174.378 174.700 -0.044 0.000 1.007 242 T CA -0.538 61.534 62.100 -0.047 0.000 1.009 242 T CB 0.834 69.673 68.868 -0.049 0.000 0.983 242 T HN 0.304 nan 8.240 nan 0.000 0.455 243 I N 3.174 123.728 120.570 -0.027 0.000 2.404 243 I HA 0.462 4.633 4.170 0.002 0.000 0.293 243 I C -1.053 174.951 176.117 -0.189 0.000 0.992 243 I CA -0.783 60.429 61.300 -0.147 0.000 1.149 243 I CB 0.966 38.883 38.000 -0.138 0.000 1.315 243 I HN 0.446 nan 8.210 nan 0.000 0.446 244 N N 7.271 125.775 118.700 -0.328 0.000 2.372 244 N HA 0.428 5.169 4.740 0.002 0.000 0.285 244 N C -1.466 173.786 175.510 -0.429 0.000 1.008 244 N CA -0.197 52.717 53.050 -0.226 0.000 0.880 244 N CB 1.531 39.948 38.487 -0.117 0.000 1.239 244 N HN 0.328 nan 8.380 nan 0.000 0.484 245 F N 0.537 120.476 119.950 -0.019 0.000 2.443 245 F HA 0.388 4.916 4.527 0.002 0.000 0.335 245 F C 0.772 176.598 175.800 0.043 0.000 1.104 245 F CA -0.639 57.343 58.000 -0.030 0.000 1.013 245 F CB 1.658 40.682 39.000 0.040 0.000 1.136 245 F HN 0.308 nan 8.300 nan 0.000 0.470 246 E N 1.990 122.305 120.200 0.192 0.000 2.278 246 E HA 0.559 4.910 4.350 0.002 0.000 0.272 246 E C -1.723 174.925 176.600 0.079 0.000 0.890 246 E CA -0.427 56.081 56.400 0.180 0.000 0.770 246 E CB 1.910 31.731 29.700 0.202 0.000 1.212 246 E HN 0.566 nan 8.360 nan 0.000 0.415 247 S N 1.772 117.441 115.700 -0.052 0.000 2.537 247 S HA 0.325 4.796 4.470 0.002 0.000 0.270 247 S C -0.086 174.318 174.600 -0.327 0.000 1.142 247 S CA -0.155 57.822 58.200 -0.373 0.000 0.870 247 S CB 1.565 64.633 63.200 -0.221 0.000 1.112 247 S HN 0.575 nan 8.310 nan 0.000 0.466 248 T N 0.150 114.296 114.554 -0.681 0.000 3.105 248 T HA 0.612 4.963 4.350 0.002 0.000 0.253 248 T C 0.744 175.052 174.700 -0.653 0.000 1.047 248 T CA 0.193 62.091 62.100 -0.336 0.000 0.944 248 T CB -0.030 68.688 68.868 -0.251 0.000 1.016 248 T HN 1.418 nan 8.240 nan 0.000 0.544 249 G N 0.661 108.956 108.800 -0.842 0.000 2.368 249 G HA2 0.370 4.331 3.960 0.002 0.000 0.303 249 G HA3 0.370 4.331 3.960 0.002 0.000 0.303 249 G C -0.489 173.862 174.900 -0.915 0.000 1.590 249 G CA -0.410 43.941 45.100 -1.249 0.000 0.938 249 G HN 0.069 nan 8.290 nan 0.000 0.675 250 N N -2.666 115.320 118.700 -1.189 0.000 2.984 250 N HA -0.169 4.573 4.740 0.002 0.000 0.227 250 N C 0.246 175.551 175.510 -0.341 0.000 0.903 250 N CA 1.078 53.658 53.050 -0.783 0.000 0.995 250 N CB -1.109 36.997 38.487 -0.634 0.000 1.065 250 N HN 1.209 nan 8.380 nan 0.000 0.585 251 L N 1.779 122.854 121.223 -0.247 0.000 2.410 251 L HA 0.359 4.700 4.340 0.002 0.000 0.273 251 L C -0.264 176.532 176.870 -0.123 0.000 1.152 251 L CA -0.064 54.686 54.840 -0.150 0.000 0.855 251 L CB 0.300 42.271 42.059 -0.148 0.000 1.129 251 L HN 0.061 nan 8.230 nan 0.000 0.463 252 I N 6.237 126.740 120.570 -0.112 0.000 2.337 252 I HA 0.408 4.579 4.170 0.002 0.000 0.285 252 I C 0.448 176.576 176.117 0.018 0.000 1.041 252 I CA -0.465 60.808 61.300 -0.046 0.000 1.199 252 I CB 0.266 38.232 38.000 -0.057 0.000 1.370 252 I HN 0.759 nan 8.210 nan 0.000 0.470 253 A N 9.856 132.640 122.820 -0.060 0.000 2.316 253 A HA 0.778 5.100 4.320 0.002 0.000 0.284 253 A C -2.364 175.217 177.584 -0.006 0.000 1.115 253 A CA -1.282 50.659 52.037 -0.160 0.000 0.812 253 A CB 0.240 19.118 19.000 -0.203 0.000 1.064 253 A HN 0.440 nan 8.150 nan 0.000 0.489 254 P HA 0.140 nan 4.420 nan 0.000 0.275 254 P C -0.042 177.282 177.300 0.040 0.000 1.227 254 P CA 0.040 63.181 63.100 0.067 0.000 0.781 254 P CB 1.363 33.136 31.700 0.122 0.000 0.906 255 E N 1.732 121.965 120.200 0.054 0.000 2.216 255 E HA -0.019 4.333 4.350 0.002 0.000 0.192 255 E C -0.284 176.065 176.600 -0.418 0.000 0.973 255 E CA 0.421 56.727 56.400 -0.155 0.000 0.851 255 E CB 0.117 29.695 29.700 -0.204 0.000 0.804 255 E HN 0.464 nan 8.360 nan 0.000 0.477 256 Y N -1.108 119.140 120.300 -0.086 0.000 2.549 256 Y HA 0.622 5.173 4.550 0.002 0.000 0.339 256 Y C 0.516 176.285 175.900 -0.218 0.000 1.053 256 Y CA -0.772 57.199 58.100 -0.214 0.000 1.105 256 Y CB 2.088 40.346 38.460 -0.337 0.000 1.258 256 Y HN -0.096 nan 8.280 nan 0.000 0.478 257 G N 0.391 109.114 108.800 -0.129 0.000 2.498 257 G HA2 0.615 4.577 3.960 0.002 0.000 0.312 257 G HA3 0.615 4.577 3.960 0.002 0.000 0.312 257 G C -1.992 172.775 174.900 -0.221 0.000 1.230 257 G CA -0.678 44.380 45.100 -0.071 0.000 0.968 257 G HN 0.393 nan 8.290 nan 0.000 0.481 258 F N 1.078 121.052 119.950 0.040 0.000 2.308 258 F HA 0.374 4.903 4.527 0.002 0.000 0.370 258 F C 0.826 176.651 175.800 0.041 0.000 1.100 258 F CA -0.720 57.292 58.000 0.020 0.000 1.108 258 F CB 1.790 40.761 39.000 -0.048 0.000 1.293 258 F HN 0.222 nan 8.300 nan 0.000 0.478 259 K N 4.538 125.025 120.400 0.144 0.000 2.412 259 K HA 0.275 4.596 4.320 0.002 0.000 0.281 259 K C -0.170 176.500 176.600 0.116 0.000 1.027 259 K CA -0.253 56.099 56.287 0.107 0.000 0.989 259 K CB 0.522 33.058 32.500 0.060 0.000 0.935 259 K HN 0.631 nan 8.250 nan 0.000 0.475 260 I N 4.901 125.525 120.570 0.090 0.000 2.406 260 I HA -0.086 4.085 4.170 0.002 0.000 0.293 260 I C 1.161 177.292 176.117 0.024 0.000 1.101 260 I CA 0.107 61.446 61.300 0.065 0.000 1.334 260 I CB 0.843 38.876 38.000 0.055 0.000 1.421 260 I HN 0.737 nan 8.210 nan 0.000 0.513 261 S N 4.727 120.431 115.700 0.006 0.000 2.502 261 S HA 0.174 4.646 4.470 0.002 0.000 0.215 261 S C 0.391 174.957 174.600 -0.056 0.000 1.009 261 S CA -0.229 57.961 58.200 -0.016 0.000 0.908 261 S CB 0.373 63.571 63.200 -0.004 0.000 0.801 261 S HN 0.678 nan 8.310 nan 0.000 0.505 262 K N -0.446 119.896 120.400 -0.098 0.000 2.507 262 K HA 0.597 4.918 4.320 0.002 0.000 0.284 262 K C -0.556 175.964 176.600 -0.134 0.000 1.038 262 K CA -0.041 56.170 56.287 -0.126 0.000 0.903 262 K CB 1.205 33.596 32.500 -0.182 0.000 1.531 262 K HN 0.425 nan 8.250 nan 0.000 0.430 263 G N 0.067 108.834 108.800 -0.054 0.000 2.408 263 G HA2 -0.004 3.957 3.960 0.002 0.000 0.682 263 G HA3 -0.004 3.957 3.960 0.002 0.000 0.682 263 G C -1.328 173.557 174.900 -0.024 0.000 1.303 263 G CA -0.434 44.643 45.100 -0.039 0.000 0.966 263 G HN 0.940 nan 8.290 nan 0.000 0.560 264 S N -0.163 115.531 115.700 -0.011 0.000 2.488 264 S HA 0.699 5.170 4.470 0.002 0.000 0.278 264 S C 0.808 175.423 174.600 0.024 0.000 1.259 264 S CA 0.919 59.121 58.200 0.003 0.000 1.061 264 S CB 1.154 64.356 63.200 0.004 0.000 0.910 264 S HN 2.205 nan 8.310 nan 0.000 0.491 265 S N 2.542 118.270 115.700 0.047 0.000 4.205 265 S HA 1.007 5.478 4.470 0.002 0.000 0.268 265 S C 0.196 174.853 174.600 0.095 0.000 1.082 265 S CA -0.392 57.876 58.200 0.112 0.000 1.431 265 S CB 0.772 64.089 63.200 0.195 0.000 1.370 265 S HN 1.923 nan 8.310 nan 0.000 0.740 266 G N -0.276 108.603 108.800 0.131 0.000 2.347 266 G HA2 0.401 4.362 3.960 0.002 0.000 0.303 266 G HA3 0.401 4.362 3.960 0.002 0.000 0.303 266 G C -2.029 172.914 174.900 0.072 0.000 1.481 266 G CA -0.928 44.213 45.100 0.068 0.000 0.914 266 G HN 0.767 nan 8.290 nan 0.000 0.638 267 I N 1.344 121.921 120.570 0.011 0.000 2.330 267 I HA 0.425 4.596 4.170 0.002 0.000 0.289 267 I C 0.492 176.600 176.117 -0.014 0.000 1.001 267 I CA -0.512 60.776 61.300 -0.021 0.000 1.193 267 I CB 1.724 39.678 38.000 -0.075 0.000 1.345 267 I HN 0.550 nan 8.210 nan 0.000 0.461 268 M N 6.858 126.467 119.600 0.014 0.000 2.144 268 M HA 0.323 4.805 4.480 0.002 0.000 0.356 268 M C -0.673 175.604 176.300 -0.039 0.000 1.217 268 M CA -0.498 54.790 55.300 -0.020 0.000 1.087 268 M CB 0.553 33.159 32.600 0.010 0.000 1.609 268 M HN 0.307 nan 8.290 nan 0.000 0.467 269 K N 3.691 124.057 120.400 -0.056 0.000 2.316 269 K HA 0.332 4.654 4.320 0.002 0.000 0.289 269 K C -0.601 175.963 176.600 -0.061 0.000 1.070 269 K CA 0.015 56.270 56.287 -0.052 0.000 0.928 269 K CB 0.927 33.405 32.500 -0.038 0.000 1.039 269 K HN 0.795 nan 8.250 nan 0.000 0.480 270 T N 1.216 115.739 114.554 -0.053 0.000 3.012 270 T HA 0.193 4.544 4.350 0.002 0.000 0.330 270 T C -0.172 174.502 174.700 -0.044 0.000 1.321 270 T CA -0.532 61.536 62.100 -0.052 0.000 1.067 270 T CB 0.902 69.738 68.868 -0.053 0.000 1.235 270 T HN 0.406 nan 8.240 nan 0.000 0.479 271 E N 1.838 122.016 120.200 -0.037 0.000 2.479 271 E HA 0.221 4.572 4.350 0.002 0.000 0.193 271 E C 1.149 177.730 176.600 -0.032 0.000 1.049 271 E CA 0.127 56.508 56.400 -0.032 0.000 0.870 271 E CB 0.195 29.882 29.700 -0.023 0.000 0.944 271 E HN 0.718 nan 8.360 nan 0.000 0.492 272 G N 0.021 108.801 108.800 -0.032 0.000 2.537 272 G HA2 0.344 4.305 3.960 0.002 0.000 0.297 272 G HA3 0.344 4.305 3.960 0.002 0.000 0.297 272 G C -0.470 174.411 174.900 -0.033 0.000 1.310 272 G CA -0.129 44.955 45.100 -0.027 0.000 1.027 272 G HN 0.032 nan 8.290 nan 0.000 0.505 273 T N -1.127 113.411 114.554 -0.028 0.000 2.916 273 T HA 0.456 4.807 4.350 0.002 0.000 0.292 273 T C -0.744 173.940 174.700 -0.027 0.000 1.055 273 T CA -0.537 61.541 62.100 -0.037 0.000 1.009 273 T CB 1.336 70.182 68.868 -0.037 0.000 1.118 273 T HN 0.461 nan 8.240 nan 0.000 0.497 274 L N 3.577 124.775 121.223 -0.041 0.000 2.410 274 L HA 0.442 4.783 4.340 0.002 0.000 0.273 274 L C 0.145 177.004 176.870 -0.020 0.000 1.152 274 L CA 0.627 55.449 54.840 -0.031 0.000 0.855 274 L CB 0.110 42.131 42.059 -0.064 0.000 1.129 274 L HN 0.685 nan 8.230 nan 0.000 0.463 275 E N 2.640 122.838 120.200 -0.003 0.000 2.243 275 E HA 0.225 4.576 4.350 0.002 0.000 0.260 275 E C -0.685 175.915 176.600 0.000 0.000 0.985 275 E CA -0.920 55.479 56.400 -0.002 0.000 0.858 275 E CB 0.951 30.654 29.700 0.005 0.000 1.210 275 E HN 0.500 nan 8.360 nan 0.000 0.411 276 N N 1.621 120.320 118.700 -0.001 0.000 2.895 276 N HA 0.082 4.823 4.740 0.002 0.000 0.277 276 N C -1.470 174.043 175.510 0.005 0.000 1.185 276 N CA -0.181 52.869 53.050 -0.000 0.000 1.106 276 N CB -0.787 37.698 38.487 -0.003 0.000 1.422 276 N HN 0.483 nan 8.380 nan 0.000 0.521 277 c N 0.519 119.126 118.600 0.011 0.000 3.241 277 c HA 0.824 5.395 4.570 0.002 0.000 0.312 277 c C -0.553 173.549 174.090 0.020 0.000 1.350 277 c CA -1.150 55.188 56.329 0.015 0.000 1.415 277 c CB 1.151 43.672 42.510 0.017 0.000 1.770 277 c HN 0.540 nan 8.230 nan 0.000 0.466 278 E N 0.322 120.533 120.200 0.018 0.000 2.248 278 E HA 0.773 5.125 4.350 0.002 0.000 0.267 278 E C -0.815 175.795 176.600 0.017 0.000 0.877 278 E CA 0.143 56.555 56.400 0.020 0.000 0.759 278 E CB 2.073 31.781 29.700 0.013 0.000 1.182 278 E HN 1.027 nan 8.360 nan 0.000 0.418 279 T N 2.465 117.031 114.554 0.020 0.000 2.843 279 T HA 0.426 4.777 4.350 0.002 0.000 0.302 279 T C -0.135 174.566 174.700 0.001 0.000 1.232 279 T CA -0.534 61.569 62.100 0.004 0.000 1.009 279 T CB 1.050 69.912 68.868 -0.010 0.000 1.254 279 T HN 0.517 nan 8.240 nan 0.000 0.504 280 K N 0.226 120.618 120.400 -0.013 0.000 2.354 280 K HA 0.321 4.642 4.320 0.002 0.000 0.194 280 K C 0.076 176.652 176.600 -0.039 0.000 1.038 280 K CA 0.031 56.308 56.287 -0.017 0.000 1.052 280 K CB 0.550 33.041 32.500 -0.015 0.000 0.861 280 K HN 0.414 nan 8.250 nan 0.000 0.535 281 c N 1.667 120.231 118.600 -0.061 0.000 2.522 281 c HA 0.371 4.943 4.570 0.002 0.000 0.344 281 c C -1.538 172.468 174.090 -0.140 0.000 1.104 281 c CA -0.632 55.636 56.329 -0.101 0.000 1.317 281 c CB 0.595 43.040 42.510 -0.108 0.000 1.896 281 c HN 0.272 nan 8.230 nan 0.000 0.443 282 Q N 3.279 122.958 119.800 -0.203 0.000 2.316 282 Q HA 0.729 5.070 4.340 0.002 0.000 0.264 282 Q C 0.080 175.898 176.000 -0.303 0.000 0.987 282 Q CA 0.120 55.757 55.803 -0.277 0.000 0.852 282 Q CB 1.774 30.225 28.738 -0.478 0.000 1.287 282 Q HN 0.891 nan 8.270 nan 0.000 0.448 283 T N 0.462 114.847 114.554 -0.282 0.000 2.942 283 T HA 0.590 4.941 4.350 0.002 0.000 0.289 283 T C -2.049 172.429 174.700 -0.371 0.000 1.044 283 T CA -2.193 59.718 62.100 -0.315 0.000 1.023 283 T CB 1.386 70.097 68.868 -0.262 0.000 1.123 283 T HN 0.423 nan 8.240 nan 0.000 0.512 284 P HA 0.097 nan 4.420 nan 0.000 0.222 284 P C 1.340 178.437 177.300 -0.338 0.000 1.147 284 P CA 0.708 63.555 63.100 -0.421 0.000 0.790 284 P CB -0.003 31.350 31.700 -0.579 0.000 0.780 285 L N -2.842 118.141 121.223 -0.400 0.000 2.375 285 L HA 0.285 4.626 4.340 0.002 0.000 0.215 285 L C 1.181 177.807 176.870 -0.406 0.000 1.108 285 L CA 0.435 55.055 54.840 -0.367 0.000 0.830 285 L CB -0.416 41.383 42.059 -0.433 0.000 0.959 285 L HN 0.079 nan 8.230 nan 0.000 0.457 286 G N -1.003 107.575 108.800 -0.369 0.000 2.352 286 G HA2 0.393 4.355 3.960 0.002 0.000 0.302 286 G HA3 0.393 4.355 3.960 0.002 0.000 0.302 286 G C -1.727 173.098 174.900 -0.125 0.000 1.370 286 G CA -0.342 44.664 45.100 -0.156 0.000 0.918 286 G HN 0.048 nan 8.290 nan 0.000 0.610 287 A N -0.366 122.443 122.820 -0.019 0.000 2.316 287 A HA 0.797 5.118 4.320 0.002 0.000 0.284 287 A C 0.119 177.707 177.584 0.006 0.000 1.115 287 A CA -0.339 51.677 52.037 -0.035 0.000 0.812 287 A CB 0.348 19.338 19.000 -0.017 0.000 1.064 287 A HN 0.845 nan 8.150 nan 0.000 0.489 288 I N 2.067 122.612 120.570 -0.042 0.000 2.377 288 I HA 0.253 4.425 4.170 0.002 0.000 0.293 288 I C -0.258 175.844 176.117 -0.025 0.000 0.987 288 I CA -0.490 60.791 61.300 -0.031 0.000 1.185 288 I CB 1.675 39.604 38.000 -0.117 0.000 1.341 288 I HN 0.638 nan 8.210 nan 0.000 0.455 289 N N 4.318 123.016 118.700 -0.002 0.000 2.623 289 N HA 0.403 5.144 4.740 0.002 0.000 0.256 289 N C -1.222 174.292 175.510 0.007 0.000 1.045 289 N CA -0.078 52.971 53.050 -0.001 0.000 0.863 289 N CB 1.413 39.902 38.487 0.004 0.000 1.182 289 N HN 0.650 nan 8.380 nan 0.000 0.523 290 T N -0.000 114.557 114.554 0.006 0.000 2.853 290 T HA 0.379 4.731 4.350 0.002 0.000 0.311 290 T C 0.529 175.237 174.700 0.013 0.000 1.307 290 T CA -0.317 61.794 62.100 0.018 0.000 1.019 290 T CB 0.813 69.703 68.868 0.036 0.000 1.264 290 T HN 0.405 nan 8.240 nan 0.000 0.497 291 T N 0.926 115.491 114.554 0.018 0.000 3.054 291 T HA 0.408 4.760 4.350 0.002 0.000 0.255 291 T C 0.858 175.568 174.700 0.017 0.000 1.035 291 T CA -0.245 61.862 62.100 0.012 0.000 0.941 291 T CB -0.270 68.604 68.868 0.010 0.000 1.026 291 T HN 0.430 nan 8.240 nan 0.000 0.533 292 L N 2.950 124.195 121.223 0.037 0.000 2.456 292 L HA 0.225 4.566 4.340 0.002 0.000 0.272 292 L C -0.798 176.091 176.870 0.032 0.000 1.189 292 L CA -1.637 53.237 54.840 0.056 0.000 0.846 292 L CB 0.647 42.762 42.059 0.094 0.000 1.111 292 L HN 0.026 nan 8.230 nan 0.000 0.475 293 P HA -0.058 nan 4.420 nan 0.000 0.225 293 P C -0.122 176.954 177.300 -0.374 0.000 1.156 293 P CA 1.107 64.082 63.100 -0.209 0.000 0.787 293 P CB 0.259 31.779 31.700 -0.300 0.000 0.802 294 F N -0.256 119.729 119.950 0.057 0.000 2.579 294 F HA 0.482 5.011 4.527 0.002 0.000 0.324 294 F C 0.866 176.736 175.800 0.116 0.000 1.058 294 F CA -0.810 57.217 58.000 0.044 0.000 0.944 294 F CB 1.357 40.340 39.000 -0.028 0.000 1.245 294 F HN -0.077 nan 8.300 nan 0.000 0.477 295 H N -1.236 117.977 119.070 0.238 0.000 2.985 295 H HA 0.508 5.065 4.556 0.003 0.000 0.360 295 H C -1.042 174.375 175.328 0.148 0.000 1.221 295 H CA -1.139 55.017 56.048 0.180 0.000 1.121 295 H CB 1.337 31.206 29.762 0.179 0.000 1.854 295 H HN 0.380 nan 8.280 nan 0.000 0.551 296 N N 1.321 120.099 118.700 0.131 0.000 2.365 296 N HA 0.074 4.815 4.740 0.002 0.000 0.257 296 N C -0.212 175.547 175.510 0.415 0.000 1.287 296 N CA -0.166 52.907 53.050 0.038 0.000 0.882 296 N CB 0.165 38.616 38.487 -0.060 0.000 1.250 296 N HN 0.381 nan 8.380 nan 0.000 0.507 297 V N -0.188 120.129 119.914 0.672 0.000 2.302 297 V HA 0.002 4.123 4.120 0.002 0.000 0.243 297 V C 0.532 176.856 176.094 0.383 0.000 1.036 297 V CA 1.352 63.945 62.300 0.488 0.000 1.020 297 V CB -0.568 31.483 31.823 0.381 0.000 0.657 297 V HN 0.615 nan 8.190 nan 0.000 0.453 298 H N -1.149 118.035 119.070 0.190 0.000 3.121 298 H HA 0.194 4.751 4.556 0.002 0.000 0.337 298 H C -2.454 172.477 175.328 -0.661 0.000 1.198 298 H CA -0.840 55.089 56.048 -0.199 0.000 1.274 298 H CB 2.509 32.189 29.762 -0.137 0.000 1.954 298 H HN -0.093 nan 8.280 nan 0.000 0.531 299 P HA 0.026 nan 4.420 nan 0.000 0.225 299 P C 0.395 177.571 177.300 -0.207 0.000 1.156 299 P CA 0.518 63.072 63.100 -0.910 0.000 0.787 299 P CB 0.899 32.188 31.700 -0.685 0.000 0.802 300 L N 1.297 122.593 121.223 0.122 0.000 2.353 300 L HA 0.263 4.604 4.340 0.002 0.000 0.269 300 L C 0.667 177.535 176.870 -0.003 0.000 1.085 300 L CA -0.381 54.510 54.840 0.084 0.000 0.938 300 L CB 0.413 42.542 42.059 0.118 0.000 1.312 300 L HN -0.023 nan 8.230 nan 0.000 0.429 301 T N -0.149 114.391 114.554 -0.023 0.000 2.918 301 T HA 0.775 5.126 4.350 0.002 0.000 0.286 301 T C -0.374 174.269 174.700 -0.096 0.000 1.026 301 T CA -0.653 61.398 62.100 -0.081 0.000 1.031 301 T CB 2.257 71.096 68.868 -0.049 0.000 1.046 301 T HN 0.192 nan 8.240 nan 0.000 0.479 302 I N 1.579 122.053 120.570 -0.160 0.000 2.498 302 I HA 0.688 4.859 4.170 0.002 0.000 0.290 302 I C 0.834 176.879 176.117 -0.119 0.000 1.032 302 I CA -0.247 60.969 61.300 -0.140 0.000 1.073 302 I CB 1.572 39.447 38.000 -0.208 0.000 1.251 302 I HN 1.266 nan 8.210 nan 0.000 0.426 303 G N 4.824 113.588 108.800 -0.060 0.000 2.378 303 G HA2 -0.105 3.856 3.960 0.002 0.000 0.198 303 G HA3 -0.105 3.856 3.960 0.002 0.000 0.198 303 G C -0.940 173.943 174.900 -0.029 0.000 1.223 303 G CA -0.817 44.258 45.100 -0.040 0.000 1.088 303 G HN 0.597 nan 8.290 nan 0.000 0.530 304 E N 0.290 120.474 120.200 -0.028 0.000 1.986 304 E HA 0.496 4.847 4.350 0.002 0.000 0.264 304 E C -0.305 176.279 176.600 -0.026 0.000 1.023 304 E CA -0.343 56.045 56.400 -0.020 0.000 0.834 304 E CB 0.620 30.311 29.700 -0.016 0.000 1.111 304 E HN 0.604 nan 8.360 nan 0.000 0.417 305 c N 3.193 121.782 118.600 -0.017 0.000 2.595 305 c HA 0.553 5.124 4.570 0.002 0.000 0.338 305 c C -2.014 172.093 174.090 0.029 0.000 1.219 305 c CA -1.708 54.611 56.329 -0.017 0.000 1.811 305 c CB 1.088 43.585 42.510 -0.021 0.000 2.313 305 c HN 0.569 nan 8.230 nan 0.000 0.499 306 P HA 0.225 nan 4.420 nan 0.000 0.274 306 P C -1.069 176.363 177.300 0.221 0.000 1.256 306 P CA -0.353 62.820 63.100 0.121 0.000 0.795 306 P CB 0.372 32.190 31.700 0.196 0.000 1.038 307 K N 0.870 121.300 120.400 0.050 0.000 2.322 307 K HA 0.159 4.481 4.320 0.002 0.000 0.283 307 K C -0.345 176.324 176.600 0.114 0.000 1.042 307 K CA -0.208 56.117 56.287 0.063 0.000 0.958 307 K CB -0.247 32.197 32.500 -0.094 0.000 0.984 307 K HN 0.496 nan 8.250 nan 0.000 0.473 308 Y N 2.830 123.076 120.300 -0.090 0.000 2.335 308 Y HA 0.285 4.836 4.550 0.001 0.000 0.331 308 Y C -0.143 175.695 175.900 -0.105 0.000 1.094 308 Y CA -0.537 57.350 58.100 -0.356 0.000 1.253 308 Y CB 0.719 38.990 38.460 -0.314 0.000 1.203 308 Y HN 0.346 nan 8.280 nan 0.000 0.508 309 V N 3.192 122.618 119.914 -0.815 0.000 3.040 309 V HA 0.479 4.600 4.120 0.002 0.000 0.312 309 V C 0.157 175.674 176.094 -0.961 0.000 1.115 309 V CA -1.313 60.568 62.300 -0.698 0.000 0.998 309 V CB 2.229 33.836 31.823 -0.361 0.000 1.042 309 V HN 0.792 nan 8.190 nan 0.000 0.433 310 K N 0.638 120.690 120.400 -0.579 0.000 2.555 310 K HA 0.143 4.464 4.320 0.002 0.000 0.193 310 K C 0.682 177.142 176.600 -0.234 0.000 1.032 310 K CA 0.362 56.439 56.287 -0.350 0.000 1.004 310 K CB 0.007 32.408 32.500 -0.165 0.000 0.804 310 K HN 0.765 nan 8.250 nan 0.000 0.496 311 S N 1.571 117.117 115.700 -0.257 0.000 2.568 311 S HA -0.002 4.470 4.470 0.002 0.000 0.282 311 S C 0.958 175.482 174.600 -0.127 0.000 1.338 311 S CA -0.121 57.969 58.200 -0.183 0.000 1.045 311 S CB 0.988 64.055 63.200 -0.221 0.000 0.873 311 S HN 0.236 nan 8.310 nan 0.000 0.516 312 E N 1.160 121.307 120.200 -0.088 0.000 2.230 312 E HA -0.017 4.335 4.350 0.002 0.000 0.192 312 E C 0.133 176.703 176.600 -0.049 0.000 0.987 312 E CA 0.588 56.957 56.400 -0.053 0.000 0.841 312 E CB 0.155 29.833 29.700 -0.037 0.000 0.783 312 E HN 0.653 nan 8.360 nan 0.000 0.481 313 K N 0.085 120.442 120.400 -0.071 0.000 2.557 313 K HA 0.490 4.811 4.320 0.002 0.000 0.261 313 K C -1.317 175.225 176.600 -0.097 0.000 0.932 313 K CA -0.585 55.664 56.287 -0.063 0.000 0.829 313 K CB 1.460 33.934 32.500 -0.043 0.000 1.358 313 K HN -0.139 nan 8.250 nan 0.000 0.430 314 L N 2.681 123.851 121.223 -0.090 0.000 2.529 314 L HA 0.399 4.741 4.340 0.002 0.000 0.260 314 L C -1.413 175.425 176.870 -0.053 0.000 0.997 314 L CA -0.964 53.807 54.840 -0.116 0.000 0.885 314 L CB 2.019 43.947 42.059 -0.218 0.000 1.185 314 L HN 0.458 nan 8.230 nan 0.000 0.442 315 V N 4.138 124.028 119.914 -0.040 0.000 2.444 315 V HA 0.423 4.544 4.120 0.002 0.000 0.294 315 V C 0.026 176.115 176.094 -0.008 0.000 1.022 315 V CA -0.407 61.887 62.300 -0.012 0.000 0.850 315 V CB 2.393 34.212 31.823 -0.007 0.000 0.992 315 V HN 0.503 nan 8.190 nan 0.000 0.426 316 L N 4.261 125.489 121.223 0.009 0.000 2.276 316 L HA 0.657 4.998 4.340 0.002 0.000 0.286 316 L C 0.865 177.748 176.870 0.022 0.000 1.061 316 L CA -0.295 54.553 54.840 0.013 0.000 0.807 316 L CB 1.500 43.574 42.059 0.026 0.000 1.177 316 L HN 0.797 nan 8.230 nan 0.000 0.429 317 A N 2.159 124.990 122.820 0.018 0.000 2.477 317 A HA 0.365 4.687 4.320 0.002 0.000 0.246 317 A C 0.928 178.535 177.584 0.037 0.000 1.078 317 A CA 0.332 52.387 52.037 0.029 0.000 0.770 317 A CB 0.318 19.330 19.000 0.019 0.000 1.011 317 A HN 0.891 nan 8.150 nan 0.000 0.494 318 T N 0.485 115.075 114.554 0.060 0.000 3.058 318 T HA 0.367 4.718 4.350 0.002 0.000 0.247 318 T C 1.131 175.871 174.700 0.067 0.000 0.987 318 T CA 0.698 62.829 62.100 0.052 0.000 1.062 318 T CB -0.583 68.312 68.868 0.046 0.000 1.048 318 T HN 1.002 nan 8.240 nan 0.000 0.468 319 G N 2.217 111.104 108.800 0.144 0.000 2.508 319 G HA2 0.605 4.566 3.960 0.002 0.000 0.278 319 G HA3 0.605 4.566 3.960 0.002 0.000 0.278 319 G C -0.155 174.816 174.900 0.118 0.000 1.389 319 G CA -0.715 44.507 45.100 0.202 0.000 1.050 319 G HN 0.761 nan 8.290 nan 0.000 0.522 320 L N -2.514 118.784 121.223 0.125 0.000 2.376 320 L HA 0.693 5.035 4.340 0.002 0.000 0.267 320 L C 0.848 177.736 176.870 0.030 0.000 1.035 320 L CA -1.296 53.570 54.840 0.044 0.000 0.800 320 L CB 0.897 42.959 42.059 0.006 0.000 1.290 320 L HN 0.463 nan 8.230 nan 0.000 0.462 321 R N 1.480 121.967 120.500 -0.021 0.000 2.504 321 R HA -0.040 4.301 4.340 0.002 0.000 0.291 321 R C -0.458 175.849 176.300 0.012 0.000 0.974 321 R CA 0.024 56.113 56.100 -0.019 0.000 1.077 321 R CB 0.040 30.310 30.300 -0.051 0.000 0.926 321 R HN 0.736 nan 8.270 nan 0.000 0.407 322 N N 4.038 122.749 118.700 0.018 0.000 2.415 322 N HA 0.107 4.848 4.740 0.002 0.000 0.246 322 N C -1.478 174.054 175.510 0.036 0.000 1.078 322 N CA -0.246 52.818 53.050 0.023 0.000 0.942 322 N CB 1.055 39.533 38.487 -0.016 0.000 1.140 322 N HN 0.286 nan 8.380 nan 0.000 0.501 323 V N 5.826 125.794 119.914 0.091 0.000 2.334 323 V HA 0.352 4.473 4.120 0.002 0.000 0.281 323 V C -1.370 174.755 176.094 0.051 0.000 1.016 323 V CA -1.360 61.000 62.300 0.101 0.000 0.832 323 V CB 0.782 32.734 31.823 0.214 0.000 0.999 323 V HN 0.639 nan 8.190 nan 0.000 0.439 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 324 P CB 0.000 31.698 31.700 -0.004 0.000 0.726