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 2c1g_1_A DATA FIRST_RESID 46 DATA SEQUENCE FEQKIESLKK EKDDQLSEGN QKEHFRQGQA EVIAYYPLQG EKVISSVREL DATA SEQUENCE INQDVKDKLE SKDNLVFYYT EQEESGLKGV VNRNVTKQIY DLVAFKIEET DATA SEQUENCE EKTSLGKVHL TEDGQPFTLD QLFSDASKAK EQLIKELTSF XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXWNFDY KDSQIILYXX XXXXXXXEIA LPVSAFFDVI DATA SEQUENCE QSSYLLEKDA ALYQSYFDKK HQKVVALTFD DGPNPATTPQ VLETLAKYDI DATA SEQUENCE KATFFVLGKN VSGNEDLVKR IKSEGHVVGN HSWSHPILSQ LSLDEAKKQI DATA SEQUENCE TDTEDVLTKV LGSSSKLMRP PYGAITDDIR NSLDLSFIMW DVDSLDWKSK DATA SEQUENCE NEASILTEIQ HQVANGSIVL MHDIHSPTVN ALPRVIEYLK NQGYTFVTIP DATA SEQUENCE EMLNTRLKAH ELYYSRDE 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.795 175.800 -0.009 0.000 0.967 46 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 46 F CB 0.000 39.005 39.000 0.009 0.000 1.145 47 E N 0.900 121.068 120.200 -0.053 0.000 2.072 47 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 47 E C 1.816 178.320 176.600 -0.161 0.000 0.985 47 E CA 1.811 58.116 56.400 -0.159 0.000 0.801 47 E CB -0.293 29.402 29.700 -0.007 0.000 0.750 47 E HN 0.437 nan 8.360 nan 0.000 0.452 48 Q N 0.566 120.314 119.800 -0.086 0.000 2.167 48 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 48 Q C 1.816 177.749 176.000 -0.110 0.000 0.970 48 Q CA 1.817 57.574 55.803 -0.078 0.000 0.855 48 Q CB -0.088 28.627 28.738 -0.038 0.000 0.911 48 Q HN 0.202 nan 8.270 nan 0.000 0.438 49 K N -0.323 119.996 120.400 -0.135 0.000 2.062 49 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 49 K C 1.680 178.150 176.600 -0.217 0.000 1.051 49 K CA 1.568 57.766 56.287 -0.147 0.000 0.941 49 K CB -0.585 31.849 32.500 -0.111 0.000 0.719 49 K HN 0.256 nan 8.250 nan 0.000 0.440 50 I N 0.896 121.277 120.570 -0.315 0.000 2.252 50 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 50 I C 2.410 178.405 176.117 -0.204 0.000 1.102 50 I CA 1.535 62.646 61.300 -0.315 0.000 1.385 50 I CB -0.304 37.446 38.000 -0.417 0.000 1.064 50 I HN 0.327 nan 8.210 nan 0.000 0.414 51 E N 0.919 121.016 120.200 -0.172 0.000 2.110 51 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 51 E C 2.214 178.750 176.600 -0.106 0.000 0.988 51 E CA 1.486 57.816 56.400 -0.117 0.000 0.804 51 E CB 0.013 29.658 29.700 -0.092 0.000 0.745 51 E HN 0.254 nan 8.360 nan 0.000 0.458 52 S N -0.276 115.353 115.700 -0.119 0.000 2.383 52 S HA -0.063 4.407 4.470 -0.001 0.000 0.227 52 S C 1.812 176.330 174.600 -0.137 0.000 1.026 52 S CA 0.880 59.013 58.200 -0.112 0.000 0.981 52 S CB -0.201 62.937 63.200 -0.104 0.000 0.818 52 S HN 0.261 nan 8.310 nan 0.000 0.472 53 L N 1.077 122.192 121.223 -0.180 0.000 2.056 53 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 53 L C 2.413 179.197 176.870 -0.143 0.000 1.078 53 L CA 1.232 55.927 54.840 -0.241 0.000 0.749 53 L CB -0.462 41.359 42.059 -0.397 0.000 0.901 53 L HN 0.243 nan 8.230 nan 0.000 0.433 54 K N 0.211 120.591 120.400 -0.034 0.000 2.097 54 K HA -0.220 4.099 4.320 -0.001 0.000 0.206 54 K C 2.163 178.753 176.600 -0.017 0.000 1.049 54 K CA 1.266 57.587 56.287 0.057 0.000 0.933 54 K CB -0.094 32.407 32.500 0.001 0.000 0.717 54 K HN 0.191 nan 8.250 nan 0.000 0.442 55 K N 1.708 122.071 120.400 -0.061 0.000 2.057 55 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 55 K C 1.717 178.260 176.600 -0.096 0.000 1.050 55 K CA 1.533 57.781 56.287 -0.065 0.000 0.935 55 K CB 0.105 32.565 32.500 -0.067 0.000 0.715 55 K HN 0.114 nan 8.250 nan 0.000 0.439 56 E N 0.358 120.478 120.200 -0.133 0.000 2.058 56 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 56 E C 2.054 178.512 176.600 -0.237 0.000 0.997 56 E CA 1.157 57.455 56.400 -0.171 0.000 0.801 56 E CB 0.125 29.715 29.700 -0.182 0.000 0.746 56 E HN 0.164 nan 8.360 nan 0.000 0.450 57 K N 0.795 121.015 120.400 -0.299 0.000 2.097 57 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 57 K C 1.693 178.112 176.600 -0.303 0.000 1.049 57 K CA 0.973 57.012 56.287 -0.414 0.000 0.933 57 K CB -0.245 31.920 32.500 -0.559 0.000 0.717 57 K HN 0.115 nan 8.250 nan 0.000 0.442 58 D N 1.284 121.635 120.400 -0.082 0.000 2.117 58 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 58 D C 1.431 177.665 176.300 -0.111 0.000 0.982 58 D CA 0.955 54.944 54.000 -0.017 0.000 0.828 58 D CB -0.067 40.762 40.800 0.049 0.000 0.967 58 D HN 0.119 nan 8.370 nan 0.000 0.464 59 D N 0.364 120.690 120.400 -0.124 0.000 2.144 59 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 59 D C 2.077 178.277 176.300 -0.167 0.000 0.984 59 D CA 0.825 54.752 54.000 -0.121 0.000 0.834 59 D CB -0.121 40.613 40.800 -0.110 0.000 0.955 59 D HN 0.359 nan 8.370 nan 0.000 0.465 60 Q N -0.590 119.063 119.800 -0.245 0.000 2.137 60 Q HA 0.088 4.428 4.340 -0.001 0.000 0.198 60 Q C 1.655 177.448 176.000 -0.345 0.000 0.960 60 Q CA 0.715 56.342 55.803 -0.295 0.000 0.847 60 Q CB 0.319 28.825 28.738 -0.386 0.000 0.915 60 Q HN 0.260 nan 8.270 nan 0.000 0.448 61 L N -1.104 119.836 121.223 -0.472 0.000 3.086 61 L HA 0.230 4.570 4.340 -0.001 0.000 0.274 61 L C 1.588 178.248 176.870 -0.350 0.000 1.184 61 L CA -0.143 54.364 54.840 -0.555 0.000 1.002 61 L CB 0.654 42.043 42.059 -1.117 0.000 1.383 61 L HN -0.019 nan 8.230 nan 0.000 0.582 62 S N -0.174 115.430 115.700 -0.161 0.000 2.370 62 S HA -0.071 4.398 4.470 -0.001 0.000 0.226 62 S C 0.808 175.435 174.600 0.046 0.000 1.033 62 S CA 1.112 59.340 58.200 0.046 0.000 1.011 62 S CB -0.129 63.102 63.200 0.051 0.000 0.852 62 S HN 0.359 nan 8.310 nan 0.000 0.457 63 E N 0.516 120.712 120.200 -0.006 0.000 2.366 63 E HA 0.316 4.665 4.350 -0.001 0.000 0.266 63 E C 1.071 177.683 176.600 0.020 0.000 1.015 63 E CA 0.568 56.972 56.400 0.007 0.000 0.906 63 E CB 0.320 30.013 29.700 -0.012 0.000 0.979 63 E HN 0.430 nan 8.360 nan 0.000 0.443 64 G N 3.505 112.330 108.800 0.042 0.000 2.159 64 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.256 64 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.256 64 G C 0.250 175.203 174.900 0.088 0.000 0.977 64 G CA 0.048 45.180 45.100 0.053 0.000 0.652 64 G HN 0.491 nan 8.290 nan 0.000 0.531 65 N N -0.413 118.358 118.700 0.118 0.000 2.321 65 N HA 0.522 5.261 4.740 -0.001 0.000 0.290 65 N C -0.851 174.773 175.510 0.190 0.000 1.212 65 N CA -0.567 52.594 53.050 0.185 0.000 0.767 65 N CB 1.619 40.267 38.487 0.268 0.000 1.494 65 N HN 0.364 nan 8.380 nan 0.000 0.479 66 Q N 0.915 120.835 119.800 0.201 0.000 2.322 66 Q HA 0.267 4.606 4.340 -0.001 0.000 0.265 66 Q C -1.070 174.984 176.000 0.090 0.000 0.985 66 Q CA -0.629 55.271 55.803 0.162 0.000 0.849 66 Q CB 1.424 30.277 28.738 0.192 0.000 1.274 66 Q HN 0.354 nan 8.270 nan 0.000 0.449 67 K N 3.558 123.952 120.400 -0.010 0.000 2.248 67 K HA 0.181 4.500 4.320 -0.001 0.000 0.281 67 K C -0.968 175.556 176.600 -0.127 0.000 1.054 67 K CA -0.215 55.916 56.287 -0.259 0.000 0.903 67 K CB 1.066 33.351 32.500 -0.358 0.000 1.077 67 K HN 0.637 nan 8.250 nan 0.000 0.474 68 E N 3.147 123.257 120.200 -0.150 0.000 2.191 68 E HA 0.135 4.485 4.350 -0.001 0.000 0.274 68 E C -1.655 175.013 176.600 0.113 0.000 0.948 68 E CA -0.817 55.632 56.400 0.081 0.000 0.802 68 E CB 0.929 30.788 29.700 0.264 0.000 1.137 68 E HN 0.579 nan 8.360 nan 0.000 0.397 69 H N 4.119 123.237 119.070 0.080 0.000 2.759 69 H HA 0.500 5.055 4.556 -0.001 0.000 0.354 69 H C -1.748 173.675 175.328 0.159 0.000 1.074 69 H CA -0.736 55.307 56.048 -0.008 0.000 1.226 69 H CB 0.497 30.223 29.762 -0.060 0.000 1.648 69 H HN 0.466 nan 8.280 nan 0.000 0.529 70 F N 1.180 120.998 119.950 -0.220 0.000 2.719 70 F HA 0.600 5.127 4.527 -0.001 0.000 0.309 70 F C -1.468 174.209 175.800 -0.205 0.000 1.138 70 F CA -1.157 56.689 58.000 -0.256 0.000 0.943 70 F CB 1.202 40.143 39.000 -0.100 0.000 1.304 70 F HN 0.397 nan 8.300 nan 0.000 0.445 71 R N 1.107 121.589 120.500 -0.029 0.000 2.407 71 R HA 0.543 4.883 4.340 -0.001 0.000 0.303 71 R C -1.248 175.135 176.300 0.137 0.000 0.981 71 R CA -0.995 55.080 56.100 -0.043 0.000 0.905 71 R CB 1.659 31.932 30.300 -0.044 0.000 1.099 71 R HN 0.700 nan 8.270 nan 0.000 0.459 72 Q N 1.543 121.400 119.800 0.096 0.000 2.464 72 Q HA 0.316 4.655 4.340 -0.001 0.000 0.256 72 Q C 0.178 176.224 176.000 0.076 0.000 1.020 72 Q CA 0.562 56.461 55.803 0.160 0.000 0.716 72 Q CB 1.376 30.261 28.738 0.245 0.000 1.230 72 Q HN 0.858 nan 8.270 nan 0.000 0.494 73 G N 2.271 111.107 108.800 0.059 0.000 2.557 73 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.292 73 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.292 73 G C 0.612 175.528 174.900 0.027 0.000 1.162 73 G CA 0.485 45.608 45.100 0.038 0.000 0.964 73 G HN 0.563 nan 8.290 nan 0.000 0.541 74 Q N 0.781 120.596 119.800 0.025 0.000 2.396 74 Q HA 0.544 4.884 4.340 -0.001 0.000 0.209 74 Q C 1.559 177.569 176.000 0.016 0.000 0.906 74 Q CA 0.704 56.520 55.803 0.022 0.000 0.927 74 Q CB 0.120 28.873 28.738 0.025 0.000 1.069 74 Q HN 0.988 nan 8.270 nan 0.000 0.523 75 A N 1.218 124.042 122.820 0.007 0.000 2.354 75 A HA 0.212 4.532 4.320 -0.001 0.000 0.269 75 A C -0.568 176.973 177.584 -0.073 0.000 1.109 75 A CA -0.214 51.810 52.037 -0.020 0.000 0.800 75 A CB 0.585 19.576 19.000 -0.015 0.000 1.045 75 A HN 0.276 nan 8.150 nan 0.000 0.489 76 E N 1.764 121.900 120.200 -0.108 0.000 2.158 76 E HA 0.543 4.892 4.350 -0.001 0.000 0.271 76 E C -1.495 174.931 176.600 -0.290 0.000 0.911 76 E CA -0.487 55.813 56.400 -0.167 0.000 0.767 76 E CB 1.278 30.928 29.700 -0.082 0.000 1.120 76 E HN 0.395 nan 8.360 nan 0.000 0.405 77 V N 6.075 125.697 119.914 -0.486 0.000 2.555 77 V HA 0.484 4.603 4.120 -0.001 0.000 0.302 77 V C -0.146 175.661 176.094 -0.479 0.000 1.038 77 V CA -0.697 61.248 62.300 -0.592 0.000 0.887 77 V CB 1.629 32.848 31.823 -1.007 0.000 0.991 77 V HN 0.673 nan 8.190 nan 0.000 0.434 78 I N 3.533 123.877 120.570 -0.376 0.000 2.447 78 I HA 0.753 4.923 4.170 -0.001 0.000 0.287 78 I C -0.085 175.982 176.117 -0.083 0.000 1.023 78 I CA -0.536 60.603 61.300 -0.267 0.000 1.083 78 I CB 1.941 39.711 38.000 -0.384 0.000 1.245 78 I HN 0.707 nan 8.210 nan 0.000 0.434 79 A N 5.933 128.649 122.820 -0.173 0.000 2.343 79 A HA 0.747 5.066 4.320 -0.001 0.000 0.316 79 A C -1.638 175.621 177.584 -0.542 0.000 1.104 79 A CA -0.353 51.559 52.037 -0.208 0.000 0.768 79 A CB 0.757 19.547 19.000 -0.352 0.000 1.213 79 A HN 0.593 nan 8.150 nan 0.000 0.456 80 Y N 1.723 121.925 120.300 -0.164 0.000 2.417 80 Y HA 0.442 4.992 4.550 -0.001 0.000 0.336 80 Y C -0.849 174.974 175.900 -0.128 0.000 0.961 80 Y CA 0.005 58.038 58.100 -0.113 0.000 1.215 80 Y CB 0.874 39.369 38.460 0.059 0.000 1.120 80 Y HN 0.592 nan 8.280 nan 0.000 0.499 81 Y N 5.094 125.521 120.300 0.212 0.000 2.327 81 Y HA 0.319 4.868 4.550 -0.001 0.000 0.336 81 Y C -2.125 173.856 175.900 0.136 0.000 1.035 81 Y CA -3.563 54.623 58.100 0.143 0.000 1.165 81 Y CB 0.499 39.008 38.460 0.082 0.000 1.181 81 Y HN 0.409 nan 8.280 nan 0.000 0.494 82 P HA 0.145 nan 4.420 nan 0.000 0.271 82 P C -0.805 176.582 177.300 0.144 0.000 1.218 82 P CA -0.059 63.148 63.100 0.178 0.000 0.780 82 P CB 1.384 33.167 31.700 0.139 0.000 0.901 83 L N 2.156 123.446 121.223 0.112 0.000 2.309 83 L HA 0.404 4.744 4.340 -0.001 0.000 0.282 83 L C 0.545 177.453 176.870 0.062 0.000 1.036 83 L CA -0.622 54.268 54.840 0.084 0.000 0.806 83 L CB 1.446 43.551 42.059 0.078 0.000 1.220 83 L HN 0.317 nan 8.230 nan 0.000 0.429 84 Q N 2.124 121.954 119.800 0.050 0.000 2.381 84 Q HA 0.569 4.909 4.340 -0.001 0.000 0.263 84 Q C 0.127 176.148 176.000 0.034 0.000 1.030 84 Q CA 0.410 56.237 55.803 0.040 0.000 0.772 84 Q CB 1.403 30.164 28.738 0.038 0.000 1.232 84 Q HN 0.787 nan 8.270 nan 0.000 0.476 85 G N 3.549 112.367 108.800 0.031 0.000 2.536 85 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.277 85 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.277 85 G C 0.396 175.314 174.900 0.030 0.000 1.155 85 G CA 0.284 45.399 45.100 0.026 0.000 0.960 85 G HN 0.583 nan 8.290 nan 0.000 0.544 86 E N 1.185 121.401 120.200 0.027 0.000 2.538 86 E HA 0.208 4.557 4.350 -0.001 0.000 0.207 86 E C 0.640 177.260 176.600 0.032 0.000 1.002 86 E CA 0.390 56.807 56.400 0.030 0.000 0.952 86 E CB 0.201 29.916 29.700 0.024 0.000 1.031 86 E HN 0.604 nan 8.360 nan 0.000 0.476 87 K N -0.426 119.993 120.400 0.031 0.000 2.318 87 K HA 0.435 4.754 4.320 -0.001 0.000 0.249 87 K C -0.286 176.334 176.600 0.035 0.000 0.942 87 K CA -0.820 55.484 56.287 0.028 0.000 0.808 87 K CB 2.143 34.653 32.500 0.016 0.000 1.189 87 K HN -0.261 nan 8.250 nan 0.000 0.428 88 V N 3.239 123.171 119.914 0.031 0.000 2.673 88 V HA -0.003 4.116 4.120 -0.001 0.000 0.303 88 V C 0.624 176.722 176.094 0.007 0.000 1.046 88 V CA -0.041 62.279 62.300 0.032 0.000 1.126 88 V CB 0.088 31.905 31.823 -0.010 0.000 0.934 88 V HN 0.642 nan 8.190 nan 0.000 0.487 89 I N 4.830 125.416 120.570 0.027 0.000 2.483 89 I HA 0.021 4.190 4.170 -0.001 0.000 0.291 89 I C 1.604 177.707 176.117 -0.024 0.000 1.112 89 I CA 0.218 61.528 61.300 0.016 0.000 1.350 89 I CB 0.587 38.612 38.000 0.042 0.000 1.419 89 I HN 0.763 nan 8.210 nan 0.000 0.523 90 S N 3.545 119.221 115.700 -0.039 0.000 2.365 90 S HA -0.219 4.251 4.470 -0.001 0.000 0.225 90 S C 2.119 176.676 174.600 -0.071 0.000 1.039 90 S CA 2.014 60.171 58.200 -0.073 0.000 1.033 90 S CB -0.205 62.962 63.200 -0.054 0.000 0.887 90 S HN 0.882 nan 8.310 nan 0.000 0.447 91 S N 1.199 116.879 115.700 -0.034 0.000 2.419 91 S HA -0.026 4.443 4.470 -0.001 0.000 0.233 91 S C 1.804 176.386 174.600 -0.030 0.000 1.016 91 S CA 0.940 59.123 58.200 -0.028 0.000 0.974 91 S CB -0.623 62.576 63.200 -0.002 0.000 0.786 91 S HN 0.304 nan 8.310 nan 0.000 0.492 92 V N 2.229 122.134 119.914 -0.016 0.000 2.323 92 V HA -0.062 4.058 4.120 -0.001 0.000 0.244 92 V C 2.865 178.963 176.094 0.007 0.000 1.041 92 V CA 1.952 64.263 62.300 0.018 0.000 1.025 92 V CB -0.781 31.085 31.823 0.071 0.000 0.656 92 V HN 0.510 nan 8.190 nan 0.000 0.451 93 R N 0.319 120.761 120.500 -0.098 0.000 2.091 93 R HA -0.240 4.100 4.340 -0.001 0.000 0.238 93 R C 2.291 178.487 176.300 -0.172 0.000 1.136 93 R CA 2.026 57.949 56.100 -0.296 0.000 0.959 93 R CB -0.266 29.641 30.300 -0.655 0.000 0.856 93 R HN 0.483 nan 8.270 nan 0.000 0.437 94 E N 0.607 120.728 120.200 -0.131 0.000 2.085 94 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 94 E C 1.765 178.323 176.600 -0.070 0.000 0.994 94 E CA 1.223 57.564 56.400 -0.097 0.000 0.801 94 E CB -0.382 29.272 29.700 -0.076 0.000 0.743 94 E HN 0.320 nan 8.360 nan 0.000 0.453 95 L N 0.267 121.460 121.223 -0.050 0.000 2.017 95 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 95 L C 2.275 179.118 176.870 -0.045 0.000 1.073 95 L CA 1.625 56.444 54.840 -0.036 0.000 0.745 95 L CB -0.486 41.558 42.059 -0.025 0.000 0.894 95 L HN 0.254 nan 8.230 nan 0.000 0.432 96 I N -0.486 120.049 120.570 -0.058 0.000 2.179 96 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 96 I C 2.066 178.055 176.117 -0.212 0.000 1.088 96 I CA 1.159 62.340 61.300 -0.199 0.000 1.357 96 I CB -0.527 37.393 38.000 -0.134 0.000 1.051 96 I HN 0.351 nan 8.210 nan 0.000 0.409 97 N N 0.470 119.103 118.700 -0.112 0.000 2.149 97 N HA -0.212 4.528 4.740 -0.001 0.000 0.188 97 N C 1.860 177.334 175.510 -0.060 0.000 1.019 97 N CA 1.057 54.053 53.050 -0.089 0.000 0.857 97 N CB -0.328 38.098 38.487 -0.101 0.000 0.997 97 N HN 0.352 nan 8.380 nan 0.000 0.426 98 Q N 0.888 120.657 119.800 -0.052 0.000 2.084 98 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 98 Q C 1.358 177.360 176.000 0.003 0.000 0.978 98 Q CA 1.286 57.073 55.803 -0.026 0.000 0.844 98 Q CB -0.476 28.246 28.738 -0.027 0.000 0.898 98 Q HN 0.409 nan 8.270 nan 0.000 0.426 99 D N -0.957 119.451 120.400 0.013 0.000 2.117 99 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 99 D C 1.915 178.288 176.300 0.122 0.000 0.982 99 D CA 0.982 55.034 54.000 0.086 0.000 0.828 99 D CB 0.237 41.144 40.800 0.178 0.000 0.967 99 D HN 0.018 nan 8.370 nan 0.000 0.464 100 V N 0.488 120.456 119.914 0.089 0.000 2.332 100 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 100 V C 2.302 178.462 176.094 0.110 0.000 1.055 100 V CA 1.818 64.211 62.300 0.155 0.000 1.038 100 V CB -0.411 31.504 31.823 0.154 0.000 0.651 100 V HN 0.237 nan 8.190 nan 0.000 0.450 101 K N -0.416 120.015 120.400 0.052 0.000 2.001 101 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 101 K C 1.870 178.492 176.600 0.036 0.000 1.048 101 K CA 1.671 57.977 56.287 0.032 0.000 0.932 101 K CB -0.212 32.289 32.500 0.001 0.000 0.715 101 K HN 0.482 nan 8.250 nan 0.000 0.437 102 D N 0.272 120.692 120.400 0.035 0.000 2.320 102 D HA -0.006 4.633 4.640 -0.001 0.000 0.228 102 D C 1.756 178.080 176.300 0.040 0.000 0.978 102 D CA 0.999 55.017 54.000 0.030 0.000 0.905 102 D CB 0.176 40.987 40.800 0.019 0.000 1.051 102 D HN 0.086 nan 8.370 nan 0.000 0.471 103 K N 0.295 120.727 120.400 0.053 0.000 2.035 103 K HA 0.032 4.351 4.320 -0.001 0.000 0.213 103 K C 1.566 178.208 176.600 0.069 0.000 1.027 103 K CA -0.212 56.108 56.287 0.055 0.000 0.950 103 K CB -0.379 32.155 32.500 0.058 0.000 0.790 103 K HN -0.106 nan 8.250 nan 0.000 0.448 104 L N 1.124 122.410 121.223 0.104 0.000 3.510 104 L HA -0.545 3.795 4.340 -0.001 0.000 0.067 104 L C 1.438 178.350 176.870 0.069 0.000 4.234 104 L CA 3.387 58.297 54.840 0.117 0.000 0.849 104 L CB -1.037 41.112 42.059 0.151 0.000 3.415 104 L HN 0.907 nan 8.230 nan 0.000 0.648 105 E N -1.441 118.797 120.200 0.064 0.000 4.724 105 E HA -0.327 4.023 4.350 -0.001 0.000 0.169 105 E C 0.618 177.241 176.600 0.038 0.000 1.223 105 E CA 1.558 57.985 56.400 0.044 0.000 2.386 105 E CB -1.958 27.762 29.700 0.033 0.000 1.790 105 E HN 0.946 nan 8.360 nan 0.000 0.449 106 S N 2.304 118.024 115.700 0.033 0.000 4.466 106 S HA -0.199 4.270 4.470 -0.001 0.000 0.529 106 S C 0.616 175.232 174.600 0.027 0.000 1.031 106 S CA 1.506 59.721 58.200 0.025 0.000 0.906 106 S CB 0.114 63.324 63.200 0.016 0.000 1.279 106 S HN 0.381 nan 8.310 nan 0.000 0.417 107 K N 2.767 123.183 120.400 0.027 0.000 3.551 107 K HA 0.174 4.494 4.320 -0.001 0.000 0.224 107 K C 0.170 176.789 176.600 0.032 0.000 1.133 107 K CA -0.281 56.022 56.287 0.027 0.000 1.644 107 K CB 0.073 32.588 32.500 0.025 0.000 2.278 107 K HN 0.605 nan 8.250 nan 0.000 0.616 108 D N 0.997 121.421 120.400 0.039 0.000 2.402 108 D HA 0.145 4.785 4.640 -0.001 0.000 0.235 108 D C -1.339 175.005 176.300 0.074 0.000 1.226 108 D CA 0.052 54.085 54.000 0.055 0.000 0.918 108 D CB -0.285 40.551 40.800 0.061 0.000 1.043 108 D HN 0.276 nan 8.370 nan 0.000 0.506 109 N N 1.976 120.711 118.700 0.059 0.000 2.853 109 N HA 0.533 5.272 4.740 -0.001 0.000 0.258 109 N C -1.845 173.683 175.510 0.029 0.000 1.444 109 N CA -0.905 52.185 53.050 0.068 0.000 0.837 109 N CB 1.165 39.682 38.487 0.050 0.000 1.489 109 N HN 0.198 nan 8.380 nan 0.000 0.529 110 L N 0.923 122.174 121.223 0.047 0.000 2.325 110 L HA 0.700 5.039 4.340 -0.001 0.000 0.281 110 L C -1.689 175.157 176.870 -0.040 0.000 1.004 110 L CA -0.659 54.146 54.840 -0.058 0.000 0.823 110 L CB 1.286 43.316 42.059 -0.048 0.000 1.236 110 L HN 0.368 nan 8.230 nan 0.000 0.415 111 V N 5.709 125.490 119.914 -0.222 0.000 2.495 111 V HA 0.523 4.643 4.120 -0.001 0.000 0.298 111 V C -0.583 175.309 176.094 -0.336 0.000 1.031 111 V CA -0.381 61.802 62.300 -0.195 0.000 0.871 111 V CB 1.454 33.167 31.823 -0.183 0.000 0.988 111 V HN 0.542 nan 8.190 nan 0.000 0.432 112 F N 3.575 123.506 119.950 -0.031 0.000 2.508 112 F HA 0.702 5.229 4.527 -0.001 0.000 0.325 112 F C -0.480 175.295 175.800 -0.042 0.000 1.090 112 F CA -0.633 57.421 58.000 0.089 0.000 0.945 112 F CB 1.812 40.979 39.000 0.278 0.000 1.156 112 F HN 0.336 nan 8.300 nan 0.000 0.463 113 Y N 2.125 122.639 120.300 0.357 0.000 2.425 113 Y HA 0.584 5.134 4.550 -0.001 0.000 0.344 113 Y C -0.747 175.359 175.900 0.342 0.000 0.969 113 Y CA -1.165 57.049 58.100 0.191 0.000 1.052 113 Y CB 1.791 40.308 38.460 0.095 0.000 1.215 113 Y HN 0.553 nan 8.280 nan 0.000 0.451 114 Y N -1.158 119.317 120.300 0.291 0.000 2.750 114 Y HA 0.815 5.364 4.550 -0.000 0.000 0.335 114 Y C -0.974 175.007 175.900 0.135 0.000 1.252 114 Y CA -1.250 56.976 58.100 0.209 0.000 1.064 114 Y CB 1.181 39.716 38.460 0.126 0.000 1.321 114 Y HN 0.551 nan 8.280 nan 0.000 0.451 115 T N -1.663 113.064 114.554 0.289 0.000 2.838 115 T HA 0.738 5.087 4.350 -0.001 0.000 0.292 115 T C -1.355 173.444 174.700 0.165 0.000 1.113 115 T CA -0.524 61.664 62.100 0.147 0.000 1.008 115 T CB 2.495 71.437 68.868 0.124 0.000 1.259 115 T HN 1.148 nan 8.240 nan 0.000 0.520 116 E N 0.343 120.598 120.200 0.092 0.000 2.331 116 E HA 0.429 4.778 4.350 -0.001 0.000 0.275 116 E C -1.038 175.589 176.600 0.046 0.000 0.895 116 E CA -0.975 55.470 56.400 0.075 0.000 0.753 116 E CB 2.013 31.756 29.700 0.072 0.000 1.216 116 E HN 0.786 nan 8.360 nan 0.000 0.434 117 Q N 2.027 121.851 119.800 0.040 0.000 2.259 117 Q HA 0.252 4.591 4.340 -0.001 0.000 0.249 117 Q C -0.798 175.217 176.000 0.025 0.000 0.914 117 Q CA -0.161 55.660 55.803 0.030 0.000 0.904 117 Q CB 1.146 29.902 28.738 0.030 0.000 1.213 117 Q HN 0.618 nan 8.270 nan 0.000 0.428 118 E N 1.959 122.172 120.200 0.022 0.000 2.416 118 E HA 0.249 4.599 4.350 -0.001 0.000 0.273 118 E C -1.212 175.405 176.600 0.029 0.000 0.935 118 E CA -0.793 55.622 56.400 0.025 0.000 0.784 118 E CB 1.825 31.540 29.700 0.025 0.000 1.301 118 E HN 0.622 nan 8.360 nan 0.000 0.454 119 E N 0.320 120.539 120.200 0.032 0.000 2.373 119 E HA 0.059 4.408 4.350 -0.001 0.000 0.263 119 E C 0.529 177.161 176.600 0.053 0.000 1.073 119 E CA 0.112 56.532 56.400 0.033 0.000 0.894 119 E CB 0.808 30.529 29.700 0.035 0.000 1.008 119 E HN 0.498 nan 8.360 nan 0.000 0.420 120 S N 0.906 116.635 115.700 0.048 0.000 2.503 120 S HA 0.182 4.651 4.470 -0.001 0.000 0.215 120 S C 1.454 176.133 174.600 0.132 0.000 1.003 120 S CA 0.162 58.410 58.200 0.081 0.000 0.910 120 S CB 0.525 63.739 63.200 0.024 0.000 0.790 120 S HN 0.878 nan 8.310 nan 0.000 0.514 121 G N 0.799 109.666 108.800 0.112 0.000 2.195 121 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.246 121 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.246 121 G C -0.152 174.804 174.900 0.093 0.000 0.984 121 G CA 0.255 45.482 45.100 0.212 0.000 0.633 121 G HN 0.522 nan 8.290 nan 0.000 0.525 122 L N 0.251 121.418 121.223 -0.092 0.000 2.342 122 L HA 0.543 4.883 4.340 -0.001 0.000 0.271 122 L C 0.672 177.466 176.870 -0.126 0.000 1.008 122 L CA -1.092 53.611 54.840 -0.230 0.000 0.818 122 L CB 1.857 43.656 42.059 -0.433 0.000 1.296 122 L HN 0.088 nan 8.230 nan 0.000 0.427 123 K N 1.233 121.587 120.400 -0.076 0.000 2.416 123 K HA 0.222 4.541 4.320 -0.001 0.000 0.283 123 K C 0.918 177.478 176.600 -0.067 0.000 1.037 123 K CA 0.926 57.173 56.287 -0.068 0.000 0.995 123 K CB 0.460 32.904 32.500 -0.093 0.000 0.938 123 K HN 0.829 nan 8.250 nan 0.000 0.475 124 G N 2.050 110.807 108.800 -0.072 0.000 2.155 124 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 124 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 124 G C -0.320 174.531 174.900 -0.083 0.000 0.983 124 G CA 0.273 45.335 45.100 -0.064 0.000 0.676 124 G HN 0.480 nan 8.290 nan 0.000 0.528 125 V N 0.399 120.227 119.914 -0.143 0.000 2.656 125 V HA 0.777 4.897 4.120 -0.001 0.000 0.307 125 V C 0.495 176.532 176.094 -0.095 0.000 1.051 125 V CA -0.316 61.857 62.300 -0.211 0.000 0.893 125 V CB 1.951 33.444 31.823 -0.551 0.000 0.999 125 V HN 1.050 nan 8.190 nan 0.000 0.426 126 V N 1.738 121.634 119.914 -0.031 0.000 2.960 126 V HA 0.692 4.811 4.120 -0.001 0.000 0.315 126 V C -0.586 175.532 176.094 0.040 0.000 1.087 126 V CA -0.885 61.420 62.300 0.009 0.000 0.982 126 V CB 2.114 33.944 31.823 0.012 0.000 1.039 126 V HN 0.843 nan 8.190 nan 0.000 0.437 127 N N 1.284 120.006 118.700 0.036 0.000 2.370 127 N HA 0.595 5.335 4.740 -0.001 0.000 0.303 127 N C -1.134 174.369 175.510 -0.012 0.000 1.103 127 N CA -0.995 52.058 53.050 0.006 0.000 0.848 127 N CB 1.604 40.094 38.487 0.004 0.000 1.235 127 N HN 0.493 nan 8.380 nan 0.000 0.496 128 R N 1.892 122.368 120.500 -0.041 0.000 2.337 128 R HA 0.308 4.648 4.340 -0.001 0.000 0.319 128 R C -0.947 175.328 176.300 -0.042 0.000 0.954 128 R CA -0.490 55.602 56.100 -0.015 0.000 0.840 128 R CB 0.438 30.743 30.300 0.009 0.000 1.164 128 R HN 0.653 nan 8.270 nan 0.000 0.472 129 N N 2.012 120.696 118.700 -0.026 0.000 2.472 129 N HA 0.200 4.940 4.740 -0.001 0.000 0.277 129 N C -0.469 175.018 175.510 -0.039 0.000 1.081 129 N CA -0.248 52.775 53.050 -0.045 0.000 0.973 129 N CB 2.265 40.731 38.487 -0.034 0.000 1.105 129 N HN 0.093 nan 8.380 nan 0.000 0.470 130 V N 2.163 122.045 119.914 -0.053 0.000 2.398 130 V HA 0.283 4.402 4.120 -0.001 0.000 0.286 130 V C 0.353 176.379 176.094 -0.114 0.000 1.026 130 V CA -0.421 61.852 62.300 -0.046 0.000 0.868 130 V CB 1.572 33.405 31.823 0.016 0.000 0.982 130 V HN 0.603 nan 8.190 nan 0.000 0.443 131 T N 5.208 119.602 114.554 -0.267 0.000 2.855 131 T HA 0.477 4.826 4.350 -0.001 0.000 0.281 131 T C -0.415 174.060 174.700 -0.376 0.000 1.007 131 T CA -0.608 61.244 62.100 -0.415 0.000 1.009 131 T CB 1.370 69.738 68.868 -0.833 0.000 0.983 131 T HN 0.679 nan 8.240 nan 0.000 0.455 132 K N 2.613 122.848 120.400 -0.274 0.000 2.376 132 K HA 0.453 4.772 4.320 -0.001 0.000 0.257 132 K C -1.150 175.307 176.600 -0.238 0.000 0.939 132 K CA -0.641 55.444 56.287 -0.337 0.000 0.809 132 K CB 1.592 33.885 32.500 -0.344 0.000 1.121 132 K HN 0.628 nan 8.250 nan 0.000 0.425 133 Q N 5.315 125.019 119.800 -0.160 0.000 2.337 133 Q HA 0.439 4.778 4.340 -0.001 0.000 0.270 133 Q C -1.427 174.526 176.000 -0.079 0.000 1.043 133 Q CA -0.734 55.013 55.803 -0.093 0.000 0.794 133 Q CB 1.446 30.199 28.738 0.026 0.000 1.281 133 Q HN 0.645 nan 8.270 nan 0.000 0.446 134 I N 3.888 124.361 120.570 -0.163 0.000 2.406 134 I HA 0.332 4.502 4.170 -0.001 0.000 0.290 134 I C -1.221 174.804 176.117 -0.152 0.000 0.999 134 I CA -0.893 60.352 61.300 -0.092 0.000 1.124 134 I CB 1.214 39.169 38.000 -0.075 0.000 1.289 134 I HN 0.641 nan 8.210 nan 0.000 0.441 135 Y N 3.474 123.809 120.300 0.058 0.000 2.341 135 Y HA 0.314 4.864 4.550 -0.001 0.000 0.337 135 Y C 0.018 175.953 175.900 0.058 0.000 1.014 135 Y CA -0.536 57.605 58.100 0.069 0.000 1.111 135 Y CB 1.296 39.816 38.460 0.099 0.000 1.194 135 Y HN 0.430 nan 8.280 nan 0.000 0.462 136 D N 3.661 124.190 120.400 0.215 0.000 2.349 136 D HA 0.297 4.937 4.640 -0.001 0.000 0.232 136 D C -0.129 176.300 176.300 0.215 0.000 1.071 136 D CA -0.215 53.889 54.000 0.173 0.000 0.832 136 D CB 1.021 41.896 40.800 0.125 0.000 1.086 136 D HN 0.597 nan 8.370 nan 0.000 0.504 137 L N 3.265 124.632 121.223 0.241 0.000 2.638 137 L HA 0.153 4.492 4.340 -0.001 0.000 0.232 137 L C 2.152 179.214 176.870 0.319 0.000 1.099 137 L CA -0.174 54.863 54.840 0.328 0.000 0.883 137 L CB 0.094 42.406 42.059 0.422 0.000 1.136 137 L HN 0.312 nan 8.230 nan 0.000 0.492 138 V N 1.137 121.166 119.914 0.192 0.000 2.867 138 V HA 0.013 4.133 4.120 -0.001 0.000 0.260 138 V C 1.408 177.565 176.094 0.105 0.000 1.099 138 V CA 0.865 63.208 62.300 0.072 0.000 1.122 138 V CB -0.389 31.460 31.823 0.043 0.000 0.708 138 V HN 0.337 nan 8.190 nan 0.000 0.490 139 A N -0.208 122.730 122.820 0.195 0.000 2.351 139 A HA 0.477 4.796 4.320 -0.001 0.000 0.257 139 A C 0.920 178.758 177.584 0.424 0.000 1.087 139 A CA 0.089 52.326 52.037 0.334 0.000 0.798 139 A CB 0.064 19.302 19.000 0.396 0.000 1.033 139 A HN 0.609 nan 8.150 nan 0.000 0.488 140 F N 1.021 120.992 119.950 0.035 0.000 2.091 140 F HA -0.010 4.516 4.527 -0.001 0.000 0.299 140 F C 0.808 176.641 175.800 0.056 0.000 1.103 140 F CA 1.365 59.386 58.000 0.035 0.000 1.228 140 F CB -1.110 37.904 39.000 0.023 0.000 0.984 140 F HN 0.420 nan 8.300 nan 0.000 0.477 141 K N 0.520 120.555 120.400 -0.607 0.000 2.164 141 K HA 0.476 4.795 4.320 -0.001 0.000 0.258 141 K C -1.085 175.419 176.600 -0.161 0.000 0.951 141 K CA -0.951 54.991 56.287 -0.576 0.000 0.844 141 K CB 0.803 32.663 32.500 -1.067 0.000 1.099 141 K HN 0.056 nan 8.250 nan 0.000 0.435 142 I N 3.366 123.902 120.570 -0.056 0.000 2.581 142 I HA 0.091 4.261 4.170 -0.001 0.000 0.285 142 I C 0.688 176.854 176.117 0.081 0.000 1.129 142 I CA 0.423 61.764 61.300 0.069 0.000 1.397 142 I CB 0.215 38.266 38.000 0.084 0.000 1.399 142 I HN 0.473 nan 8.210 nan 0.000 0.537 143 E N 6.953 127.227 120.200 0.124 0.000 2.202 143 E HA 0.527 4.876 4.350 -0.001 0.000 0.272 143 E C -0.995 175.643 176.600 0.063 0.000 0.951 143 E CA -0.587 55.864 56.400 0.085 0.000 0.813 143 E CB 1.708 31.464 29.700 0.093 0.000 1.151 143 E HN 0.658 nan 8.360 nan 0.000 0.398 144 E N 0.620 120.791 120.200 -0.048 0.000 2.390 144 E HA 0.573 4.923 4.350 -0.001 0.000 0.277 144 E C -1.523 174.963 176.600 -0.190 0.000 0.939 144 E CA -0.782 55.472 56.400 -0.243 0.000 0.769 144 E CB 1.596 30.929 29.700 -0.611 0.000 1.251 144 E HN 0.191 nan 8.360 nan 0.000 0.450 145 T N 1.182 115.606 114.554 -0.217 0.000 2.952 145 T HA 0.525 4.875 4.350 -0.001 0.000 0.305 145 T C -1.389 173.216 174.700 -0.157 0.000 1.064 145 T CA -1.006 61.010 62.100 -0.141 0.000 1.008 145 T CB 1.155 69.972 68.868 -0.086 0.000 1.078 145 T HN 0.610 nan 8.240 nan 0.000 0.459 146 E N 1.205 121.332 120.200 -0.122 0.000 2.336 146 E HA 0.723 5.072 4.350 -0.001 0.000 0.267 146 E C -1.227 175.318 176.600 -0.092 0.000 0.906 146 E CA -1.300 55.031 56.400 -0.115 0.000 0.781 146 E CB 2.148 31.791 29.700 -0.095 0.000 1.261 146 E HN 0.197 nan 8.360 nan 0.000 0.436 147 K N 1.164 121.502 120.400 -0.104 0.000 2.449 147 K HA 0.178 4.497 4.320 -0.001 0.000 0.257 147 K C 0.346 176.883 176.600 -0.105 0.000 0.989 147 K CA -0.326 55.910 56.287 -0.085 0.000 0.916 147 K CB 1.251 33.705 32.500 -0.077 0.000 1.136 147 K HN 0.643 nan 8.250 nan 0.000 0.439 148 T N 1.295 115.800 114.554 -0.083 0.000 2.788 148 T HA -0.065 4.284 4.350 -0.001 0.000 0.268 148 T C 0.527 175.173 174.700 -0.091 0.000 1.044 148 T CA 1.709 63.757 62.100 -0.087 0.000 1.139 148 T CB 0.012 68.853 68.868 -0.046 0.000 0.867 148 T HN 0.396 nan 8.240 nan 0.000 0.454 149 S N 0.265 115.920 115.700 -0.075 0.000 2.422 149 S HA 0.320 4.789 4.470 -0.001 0.000 0.226 149 S C 0.856 175.407 174.600 -0.083 0.000 1.242 149 S CA -0.501 57.653 58.200 -0.077 0.000 1.231 149 S CB -0.157 63.004 63.200 -0.065 0.000 1.067 149 S HN 0.409 nan 8.310 nan 0.000 0.462 150 L N 2.429 123.608 121.223 -0.073 0.000 2.064 150 L HA 0.127 4.467 4.340 -0.001 0.000 0.216 150 L C 0.950 177.784 176.870 -0.060 0.000 1.077 150 L CA 2.479 57.290 54.840 -0.049 0.000 0.766 150 L CB -0.386 41.669 42.059 -0.007 0.000 0.890 150 L HN 0.587 nan 8.230 nan 0.000 0.435 151 G N -2.011 106.748 108.800 -0.068 0.000 2.645 151 G HA2 0.496 4.455 3.960 -0.001 0.000 0.292 151 G HA3 0.496 4.455 3.960 -0.001 0.000 0.292 151 G C -1.786 173.046 174.900 -0.114 0.000 1.415 151 G CA -0.402 44.642 45.100 -0.093 0.000 0.785 151 G HN 0.158 nan 8.290 nan 0.000 0.483 152 K N -1.036 119.270 120.400 -0.158 0.000 2.557 152 K HA 0.603 4.922 4.320 -0.001 0.000 0.261 152 K C -1.402 175.020 176.600 -0.298 0.000 0.932 152 K CA -0.780 55.381 56.287 -0.210 0.000 0.829 152 K CB 2.513 34.868 32.500 -0.242 0.000 1.358 152 K HN 1.044 nan 8.250 nan 0.000 0.430 153 V N 0.184 119.927 119.914 -0.285 0.000 2.656 153 V HA 0.599 4.718 4.120 -0.001 0.000 0.307 153 V C -0.891 175.016 176.094 -0.312 0.000 1.051 153 V CA -0.714 61.418 62.300 -0.279 0.000 0.893 153 V CB 1.530 33.296 31.823 -0.095 0.000 0.999 153 V HN 0.786 nan 8.190 nan 0.000 0.426 154 H N 4.574 123.645 119.070 0.002 0.000 2.502 154 H HA 0.781 5.337 4.556 -0.001 0.000 0.327 154 H C -0.657 174.746 175.328 0.124 0.000 1.099 154 H CA -0.306 55.772 56.048 0.049 0.000 1.323 154 H CB 1.943 31.782 29.762 0.130 0.000 1.450 154 H HN 0.615 nan 8.280 nan 0.000 0.502 155 L N 1.251 122.592 121.223 0.196 0.000 2.376 155 L HA 0.298 4.637 4.340 -0.001 0.000 0.258 155 L C 0.573 177.511 176.870 0.114 0.000 1.013 155 L CA -1.042 53.891 54.840 0.156 0.000 0.822 155 L CB 2.351 44.462 42.059 0.087 0.000 1.388 155 L HN 0.625 nan 8.230 nan 0.000 0.413 156 T N -3.655 110.978 114.554 0.131 0.000 2.849 156 T HA 0.203 4.552 4.350 -0.001 0.000 0.284 156 T C 0.783 175.515 174.700 0.054 0.000 1.004 156 T CA -0.628 61.529 62.100 0.095 0.000 1.021 156 T CB 1.018 69.967 68.868 0.134 0.000 1.013 156 T HN 0.676 nan 8.240 nan 0.000 0.527 157 E N 0.734 120.953 120.200 0.032 0.000 2.267 157 E HA -0.156 4.194 4.350 -0.001 0.000 0.197 157 E C 1.227 177.845 176.600 0.029 0.000 0.998 157 E CA 1.270 57.683 56.400 0.022 0.000 0.830 157 E CB -0.080 29.625 29.700 0.009 0.000 0.751 157 E HN 0.807 nan 8.360 nan 0.000 0.491 158 D N -0.627 119.795 120.400 0.037 0.000 2.336 158 D HA 0.030 4.669 4.640 -0.001 0.000 0.228 158 D C 1.097 177.421 176.300 0.040 0.000 1.120 158 D CA 0.533 54.554 54.000 0.035 0.000 0.839 158 D CB 0.320 41.140 40.800 0.034 0.000 0.932 158 D HN 0.186 nan 8.370 nan 0.000 0.509 159 G N 0.478 109.306 108.800 0.047 0.000 2.143 159 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.248 159 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.248 159 G C 0.036 174.969 174.900 0.055 0.000 0.991 159 G CA -0.106 45.024 45.100 0.049 0.000 0.689 159 G HN 0.375 nan 8.290 nan 0.000 0.522 160 Q N -0.075 119.767 119.800 0.071 0.000 2.214 160 Q HA 0.495 4.835 4.340 -0.001 0.000 0.251 160 Q C -2.495 173.573 176.000 0.113 0.000 0.936 160 Q CA -2.269 53.580 55.803 0.077 0.000 0.894 160 Q CB 0.999 29.783 28.738 0.076 0.000 1.252 160 Q HN 0.183 nan 8.270 nan 0.000 0.448 161 P HA 0.048 nan 4.420 nan 0.000 0.268 161 P C -0.957 176.461 177.300 0.196 0.000 1.204 161 P CA 0.130 63.309 63.100 0.133 0.000 0.768 161 P CB 0.163 31.911 31.700 0.081 0.000 0.842 162 F N 3.928 123.944 119.950 0.111 0.000 2.375 162 F HA 0.416 4.943 4.527 -0.000 0.000 0.361 162 F C -0.118 175.791 175.800 0.181 0.000 1.117 162 F CA -0.185 57.881 58.000 0.109 0.000 1.037 162 F CB 0.727 39.780 39.000 0.089 0.000 1.192 162 F HN 0.201 nan 8.300 nan 0.000 0.452 163 T N 3.770 118.086 114.554 -0.396 0.000 2.895 163 T HA 0.254 4.603 4.350 -0.001 0.000 0.283 163 T C 0.907 175.368 174.700 -0.398 0.000 1.014 163 T CA -0.831 61.192 62.100 -0.128 0.000 1.037 163 T CB 1.697 70.582 68.868 0.028 0.000 1.006 163 T HN 0.653 nan 8.240 nan 0.000 0.468 164 L N 1.663 122.844 121.223 -0.071 0.000 2.270 164 L HA -0.153 4.186 4.340 -0.001 0.000 0.217 164 L C 2.114 178.762 176.870 -0.370 0.000 1.107 164 L CA 2.109 56.675 54.840 -0.458 0.000 0.772 164 L CB -0.940 40.815 42.059 -0.506 0.000 0.902 164 L HN 0.908 nan 8.230 nan 0.000 0.439 165 D N -1.843 118.439 120.400 -0.195 0.000 2.269 165 D HA -0.239 4.401 4.640 -0.001 0.000 0.208 165 D C 1.647 177.867 176.300 -0.133 0.000 0.963 165 D CA 0.864 54.819 54.000 -0.076 0.000 0.864 165 D CB -0.368 40.448 40.800 0.026 0.000 0.936 165 D HN 0.555 nan 8.370 nan 0.000 0.505 166 Q N -0.352 119.213 119.800 -0.391 0.000 2.436 166 Q HA 0.018 4.358 4.340 -0.001 0.000 0.209 166 Q C 1.826 177.583 176.000 -0.404 0.000 0.965 166 Q CA 0.063 55.634 55.803 -0.386 0.000 0.910 166 Q CB 0.063 28.434 28.738 -0.612 0.000 0.980 166 Q HN 0.175 nan 8.270 nan 0.000 0.491 167 L N -0.194 120.641 121.223 -0.646 0.000 2.552 167 L HA 0.115 4.455 4.340 -0.001 0.000 0.227 167 L C -0.479 175.848 176.870 -0.905 0.000 1.146 167 L CA 0.923 55.258 54.840 -0.843 0.000 0.858 167 L CB 0.157 41.523 42.059 -1.154 0.000 0.969 167 L HN -0.110 nan 8.230 nan 0.000 0.451 168 F N -2.095 117.785 119.950 -0.116 0.000 2.579 168 F HA 0.337 4.864 4.527 -0.000 0.000 0.324 168 F C 1.593 177.394 175.800 0.000 0.000 1.058 168 F CA -0.248 57.722 58.000 -0.051 0.000 0.944 168 F CB 1.173 40.109 39.000 -0.106 0.000 1.245 168 F HN -0.162 nan 8.300 nan 0.000 0.477 169 S N -1.243 114.591 115.700 0.225 0.000 2.527 169 S HA 0.026 4.495 4.470 -0.001 0.000 0.222 169 S C -0.051 174.622 174.600 0.122 0.000 0.985 169 S CA 0.577 58.865 58.200 0.146 0.000 0.921 169 S CB -0.062 63.220 63.200 0.136 0.000 0.772 169 S HN 0.674 nan 8.310 nan 0.000 0.529 170 D N 0.093 120.572 120.400 0.132 0.000 2.354 170 D HA 0.492 5.132 4.640 -0.001 0.000 0.230 170 D C 0.621 176.924 176.300 0.004 0.000 1.361 170 D CA 0.032 54.069 54.000 0.062 0.000 0.992 170 D CB 1.351 42.178 40.800 0.045 0.000 1.409 170 D HN 0.055 nan 8.370 nan 0.000 0.573 171 A N 2.801 125.618 122.820 -0.006 0.000 1.908 171 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 171 A C 2.150 179.629 177.584 -0.175 0.000 1.181 171 A CA 2.045 54.017 52.037 -0.108 0.000 0.627 171 A CB -0.346 18.627 19.000 -0.045 0.000 0.818 171 A HN 0.536 nan 8.150 nan 0.000 0.445 172 S N -0.465 115.183 115.700 -0.087 0.000 2.389 172 S HA -0.294 4.176 4.470 -0.001 0.000 0.229 172 S C 2.191 176.718 174.600 -0.121 0.000 1.048 172 S CA 2.215 60.368 58.200 -0.077 0.000 1.117 172 S CB -0.366 62.813 63.200 -0.035 0.000 1.020 172 S HN 0.612 nan 8.310 nan 0.000 0.430 173 K N 0.402 120.735 120.400 -0.111 0.000 2.057 173 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 173 K C 2.276 178.754 176.600 -0.203 0.000 1.049 173 K CA 1.195 57.413 56.287 -0.115 0.000 0.931 173 K CB -0.558 31.904 32.500 -0.063 0.000 0.714 173 K HN 0.414 nan 8.250 nan 0.000 0.440 174 A N 1.811 124.408 122.820 -0.371 0.000 1.883 174 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 174 A C 2.070 179.296 177.584 -0.598 0.000 1.186 174 A CA 2.021 53.622 52.037 -0.726 0.000 0.624 174 A CB -0.556 17.396 19.000 -1.746 0.000 0.822 174 A HN 0.401 nan 8.150 nan 0.000 0.444 175 K N -0.247 119.850 120.400 -0.505 0.000 2.044 175 K HA -0.260 4.060 4.320 -0.001 0.000 0.210 175 K C 2.126 178.592 176.600 -0.223 0.000 1.049 175 K CA 1.922 57.973 56.287 -0.393 0.000 0.927 175 K CB -0.216 32.126 32.500 -0.265 0.000 0.713 175 K HN 0.682 nan 8.250 nan 0.000 0.443 176 E N 0.444 120.549 120.200 -0.158 0.000 2.038 176 E HA -0.278 4.071 4.350 -0.001 0.000 0.195 176 E C 2.048 178.616 176.600 -0.052 0.000 1.000 176 E CA 1.709 58.057 56.400 -0.087 0.000 0.803 176 E CB -0.024 29.630 29.700 -0.076 0.000 0.750 176 E HN 0.421 nan 8.360 nan 0.000 0.448 177 Q N 0.117 119.898 119.800 -0.032 0.000 2.124 177 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 177 Q C 2.518 178.647 176.000 0.216 0.000 0.977 177 Q CA 1.193 57.028 55.803 0.054 0.000 0.850 177 Q CB -0.070 28.718 28.738 0.083 0.000 0.901 177 Q HN 0.401 nan 8.270 nan 0.000 0.429 178 L N 0.361 121.683 121.223 0.165 0.000 1.989 178 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 178 L C 2.283 179.174 176.870 0.035 0.000 1.071 178 L CA 0.733 55.612 54.840 0.065 0.000 0.749 178 L CB -0.531 41.340 42.059 -0.314 0.000 0.890 178 L HN 0.277 nan 8.230 nan 0.000 0.431 179 I N 0.165 120.724 120.570 -0.018 0.000 2.145 179 I HA -0.347 3.822 4.170 -0.001 0.000 0.244 179 I C 2.441 178.571 176.117 0.022 0.000 1.075 179 I CA 1.672 62.971 61.300 -0.002 0.000 1.332 179 I CB -1.161 36.831 38.000 -0.013 0.000 1.033 179 I HN 0.317 nan 8.210 nan 0.000 0.410 180 K N 0.578 120.989 120.400 0.020 0.000 1.969 180 K HA -0.169 4.150 4.320 -0.001 0.000 0.220 180 K C 1.846 178.467 176.600 0.036 0.000 1.040 180 K CA 1.270 57.564 56.287 0.012 0.000 0.981 180 K CB -0.291 32.198 32.500 -0.018 0.000 0.746 180 K HN 0.164 nan 8.250 nan 0.000 0.444 181 E N 1.046 121.267 120.200 0.035 0.000 2.352 181 E HA -0.230 4.120 4.350 -0.001 0.000 0.203 181 E C 1.821 178.482 176.600 0.102 0.000 1.024 181 E CA 0.842 57.274 56.400 0.053 0.000 0.842 181 E CB -0.245 29.477 29.700 0.037 0.000 0.753 181 E HN 0.177 nan 8.360 nan 0.000 0.508 182 L N 0.476 121.751 121.223 0.088 0.000 2.022 182 L HA -0.061 4.279 4.340 -0.001 0.000 0.204 182 L C 2.414 179.359 176.870 0.125 0.000 1.076 182 L CA 2.246 57.136 54.840 0.082 0.000 0.749 182 L CB -1.399 40.687 42.059 0.044 0.000 0.903 182 L HN 0.045 nan 8.230 nan 0.000 0.439 183 T N -1.288 113.315 114.554 0.082 0.000 2.699 183 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 183 T C 1.999 176.743 174.700 0.074 0.000 1.036 183 T CA 1.973 64.114 62.100 0.068 0.000 1.147 183 T CB -0.249 68.641 68.868 0.037 0.000 0.862 183 T HN 0.513 nan 8.240 nan 0.000 0.446 184 S N 0.470 116.216 115.700 0.076 0.000 2.351 184 S HA 0.034 4.504 4.470 -0.001 0.000 0.220 184 S C 0.874 175.529 174.600 0.092 0.000 1.035 184 S CA 0.567 58.805 58.200 0.063 0.000 1.031 184 S CB -0.634 62.599 63.200 0.056 0.000 0.928 184 S HN 0.591 nan 8.310 nan 0.000 0.433 212 N N 3.326 122.297 118.700 0.452 0.000 2.475 212 N HA 0.406 5.145 4.740 -0.001 0.000 0.267 212 N C -0.573 175.322 175.510 0.641 0.000 1.169 212 N CA 0.527 53.829 53.050 0.419 0.000 0.947 212 N CB 0.902 39.514 38.487 0.208 0.000 1.061 212 N HN 0.396 nan 8.380 nan 0.000 0.466 213 F N -1.025 119.205 119.950 0.467 0.000 2.715 213 F HA 0.617 5.143 4.527 -0.001 0.000 0.318 213 F C -1.026 175.080 175.800 0.509 0.000 1.141 213 F CA -1.066 57.200 58.000 0.443 0.000 0.950 213 F CB 1.713 40.845 39.000 0.221 0.000 1.374 213 F HN 0.108 nan 8.300 nan 0.000 0.477 214 D N -0.648 120.022 120.400 0.450 0.000 2.592 214 D HA 0.355 4.995 4.640 -0.001 0.000 0.263 214 D C -2.212 174.339 176.300 0.419 0.000 1.132 214 D CA -0.291 53.892 54.000 0.305 0.000 0.996 214 D CB 3.037 44.019 40.800 0.302 0.000 1.442 214 D HN 0.697 nan 8.370 nan 0.000 0.486 215 Y N 1.241 121.645 120.300 0.174 0.000 2.332 215 Y HA 0.358 4.907 4.550 -0.001 0.000 0.325 215 Y C -1.186 174.769 175.900 0.091 0.000 1.054 215 Y CA -0.526 57.660 58.100 0.143 0.000 1.119 215 Y CB 1.187 39.730 38.460 0.139 0.000 1.168 215 Y HN 0.199 nan 8.280 nan 0.000 0.439 216 K N 4.439 124.630 120.400 -0.347 0.000 2.542 216 K HA 0.295 4.615 4.320 -0.001 0.000 0.259 216 K C -1.160 175.282 176.600 -0.263 0.000 0.932 216 K CA -0.608 55.563 56.287 -0.194 0.000 0.820 216 K CB 1.605 34.073 32.500 -0.054 0.000 1.345 216 K HN 0.619 nan 8.250 nan 0.000 0.432 217 D N 2.284 122.599 120.400 -0.142 0.000 2.704 217 D HA -0.178 4.461 4.640 -0.001 0.000 0.232 217 D C -0.813 175.408 176.300 -0.130 0.000 1.183 217 D CA 1.900 55.847 54.000 -0.088 0.000 0.647 217 D CB -1.193 39.577 40.800 -0.049 0.000 1.013 217 D HN 0.729 nan 8.370 nan 0.000 0.415 218 S N -1.175 114.407 115.700 -0.197 0.000 3.561 218 S HA -0.281 4.189 4.470 -0.001 0.000 0.318 218 S C 0.118 174.594 174.600 -0.207 0.000 1.181 218 S CA 1.266 59.393 58.200 -0.123 0.000 0.916 218 S CB -1.064 62.156 63.200 0.034 0.000 0.966 218 S HN 0.768 nan 8.310 nan 0.000 0.550 219 Q N -0.628 118.909 119.800 -0.438 0.000 2.389 219 Q HA 0.679 5.019 4.340 -0.001 0.000 0.277 219 Q C -0.600 175.206 176.000 -0.324 0.000 1.082 219 Q CA -0.706 54.934 55.803 -0.270 0.000 0.810 219 Q CB 1.933 30.567 28.738 -0.174 0.000 1.374 219 Q HN 0.388 nan 8.270 nan 0.000 0.422 220 I N 2.658 123.174 120.570 -0.091 0.000 2.353 220 I HA 0.361 4.530 4.170 -0.001 0.000 0.293 220 I C -0.545 175.536 176.117 -0.060 0.000 0.992 220 I CA -0.481 60.822 61.300 0.005 0.000 1.268 220 I CB 0.852 38.823 38.000 -0.049 0.000 1.387 220 I HN 0.396 nan 8.210 nan 0.000 0.478 221 I N 7.362 127.935 120.570 0.005 0.000 2.382 221 I HA 0.329 4.499 4.170 -0.001 0.000 0.286 221 I C -0.663 175.356 176.117 -0.162 0.000 1.002 221 I CA -0.582 60.638 61.300 -0.132 0.000 1.135 221 I CB 1.332 39.258 38.000 -0.123 0.000 1.288 221 I HN 0.306 nan 8.210 nan 0.000 0.448 222 L N 6.648 127.695 121.223 -0.294 0.000 2.331 222 L HA 0.605 4.945 4.340 -0.001 0.000 0.268 222 L C -0.685 175.886 176.870 -0.499 0.000 1.015 222 L CA -0.519 54.206 54.840 -0.192 0.000 0.807 222 L CB 0.716 42.744 42.059 -0.052 0.000 1.293 222 L HN 0.320 nan 8.230 nan 0.000 0.451 234 I N -0.726 119.681 120.570 -0.272 0.000 2.410 234 I HA 0.813 4.983 4.170 -0.001 0.000 0.286 234 I C -0.501 175.299 176.117 -0.527 0.000 1.009 234 I CA -1.067 59.956 61.300 -0.460 0.000 1.111 234 I CB 1.801 39.505 38.000 -0.493 0.000 1.262 234 I HN 0.647 nan 8.210 nan 0.000 0.443 235 A N 7.455 129.957 122.820 -0.529 0.000 2.269 235 A HA 0.728 5.048 4.320 -0.001 0.000 0.302 235 A C -0.696 176.676 177.584 -0.354 0.000 1.266 235 A CA -0.330 51.513 52.037 -0.324 0.000 0.894 235 A CB 0.287 19.193 19.000 -0.156 0.000 1.147 235 A HN 0.653 nan 8.150 nan 0.000 0.537 236 L N 5.362 126.453 121.223 -0.221 0.000 2.313 236 L HA 0.459 4.799 4.340 -0.001 0.000 0.283 236 L C -2.054 174.831 176.870 0.025 0.000 1.013 236 L CA -1.855 52.936 54.840 -0.081 0.000 0.816 236 L CB 1.536 43.624 42.059 0.047 0.000 1.236 236 L HN 0.466 nan 8.230 nan 0.000 0.419 237 P HA -0.058 nan 4.420 nan 0.000 0.265 237 P C 0.906 178.233 177.300 0.046 0.000 1.193 237 P CA 0.155 63.240 63.100 -0.026 0.000 0.765 237 P CB 1.424 33.074 31.700 -0.084 0.000 0.823 238 V N 3.240 123.175 119.914 0.036 0.000 2.626 238 V HA -0.201 3.918 4.120 -0.001 0.000 0.252 238 V C 2.261 178.163 176.094 -0.319 0.000 1.067 238 V CA 2.343 64.737 62.300 0.156 0.000 1.081 238 V CB -0.986 31.036 31.823 0.330 0.000 0.686 238 V HN 0.555 nan 8.190 nan 0.000 0.468 239 S N 0.952 116.199 115.700 -0.754 0.000 2.380 239 S HA -0.251 4.219 4.470 -0.001 0.000 0.229 239 S C 2.045 176.079 174.600 -0.943 0.000 1.043 239 S CA 1.640 58.989 58.200 -1.419 0.000 1.038 239 S CB -0.676 62.158 63.200 -0.611 0.000 0.872 239 S HN 0.872 nan 8.310 nan 0.000 0.456 240 A N -0.220 122.204 122.820 -0.661 0.000 2.216 240 A HA 0.107 4.426 4.320 -0.001 0.000 0.214 240 A C 1.003 177.973 177.584 -1.023 0.000 1.160 240 A CA 0.822 52.375 52.037 -0.808 0.000 0.725 240 A CB -0.518 17.913 19.000 -0.948 0.000 0.784 240 A HN 0.529 nan 8.150 nan 0.000 0.472 241 F N -3.278 116.592 119.950 -0.133 0.000 2.772 241 F HA 0.324 4.850 4.527 -0.001 0.000 0.316 241 F C 0.916 176.838 175.800 0.203 0.000 1.114 241 F CA -0.866 57.161 58.000 0.046 0.000 1.191 241 F CB 0.095 39.196 39.000 0.168 0.000 1.065 241 F HN 0.074 nan 8.300 nan 0.000 0.534 242 F N 1.064 121.009 119.950 -0.009 0.000 2.250 242 F HA -0.216 4.311 4.527 -0.001 0.000 0.301 242 F C 2.303 178.068 175.800 -0.058 0.000 1.077 242 F CA 0.989 58.894 58.000 -0.158 0.000 1.348 242 F CB -0.641 37.846 39.000 -0.853 0.000 1.040 242 F HN 0.159 nan 8.300 nan 0.000 0.509 243 D N 0.231 120.751 120.400 0.200 0.000 2.219 243 D HA -0.097 4.543 4.640 -0.001 0.000 0.205 243 D C 1.587 178.058 176.300 0.286 0.000 0.970 243 D CA 1.429 55.610 54.000 0.301 0.000 0.851 243 D CB 0.478 41.416 40.800 0.229 0.000 0.943 243 D HN 0.284 nan 8.370 nan 0.000 0.488 244 V N -0.869 119.217 119.914 0.287 0.000 3.253 244 V HA 0.373 4.493 4.120 -0.001 0.000 0.320 244 V C 0.600 176.936 176.094 0.402 0.000 1.442 244 V CA -0.608 61.859 62.300 0.279 0.000 1.097 244 V CB 0.112 32.037 31.823 0.169 0.000 1.008 244 V HN -0.083 nan 8.190 nan 0.000 0.463 245 I N 1.220 122.028 120.570 0.397 0.000 2.662 245 I HA 0.336 4.506 4.170 -0.001 0.000 0.291 245 I C 0.139 176.297 176.117 0.069 0.000 1.046 245 I CA -0.217 61.238 61.300 0.260 0.000 1.361 245 I CB 1.342 39.488 38.000 0.244 0.000 1.429 245 I HN 0.184 nan 8.210 nan 0.000 0.558 246 Q N 5.038 124.834 119.800 -0.006 0.000 2.490 246 Q HA 0.091 4.431 4.340 -0.001 0.000 0.226 246 Q C 1.139 177.076 176.000 -0.106 0.000 1.132 246 Q CA -0.015 55.797 55.803 0.014 0.000 0.928 246 Q CB 1.136 29.992 28.738 0.197 0.000 1.299 246 Q HN 0.847 nan 8.270 nan 0.000 0.528 247 S N 0.349 115.844 115.700 -0.342 0.000 2.465 247 S HA -0.193 4.276 4.470 -0.001 0.000 0.241 247 S C 1.753 176.141 174.600 -0.354 0.000 1.000 247 S CA 1.411 59.255 58.200 -0.593 0.000 0.964 247 S CB -0.069 62.377 63.200 -1.257 0.000 0.763 247 S HN 0.544 nan 8.310 nan 0.000 0.512 248 S N 0.187 115.718 115.700 -0.282 0.000 2.442 248 S HA -0.074 4.396 4.470 -0.001 0.000 0.236 248 S C 1.301 175.701 174.600 -0.334 0.000 1.007 248 S CA 0.589 58.606 58.200 -0.304 0.000 0.965 248 S CB -0.928 62.062 63.200 -0.349 0.000 0.773 248 S HN 0.637 nan 8.310 nan 0.000 0.504 249 Y N 1.597 121.773 120.300 -0.207 0.000 2.529 249 Y HA 0.432 4.981 4.550 -0.000 0.000 0.290 249 Y C 0.775 176.532 175.900 -0.240 0.000 1.177 249 Y CA -0.410 57.553 58.100 -0.229 0.000 1.305 249 Y CB -0.228 38.079 38.460 -0.255 0.000 1.047 249 Y HN 0.220 nan 8.280 nan 0.000 0.522 250 L N 0.945 122.114 121.223 -0.090 0.000 2.326 250 L HA 0.250 4.590 4.340 -0.001 0.000 0.278 250 L C 0.006 176.852 176.870 -0.040 0.000 1.092 250 L CA -0.349 54.451 54.840 -0.066 0.000 0.810 250 L CB 0.915 42.928 42.059 -0.075 0.000 1.153 250 L HN -0.000 nan 8.230 nan 0.000 0.439 251 L N 1.689 122.917 121.223 0.009 0.000 2.479 251 L HA 0.133 4.472 4.340 -0.001 0.000 0.249 251 L C 1.686 178.576 176.870 0.033 0.000 1.178 251 L CA -0.111 54.739 54.840 0.017 0.000 0.811 251 L CB 0.399 42.484 42.059 0.043 0.000 1.187 251 L HN 0.708 nan 8.230 nan 0.000 0.480 252 E N 0.331 120.547 120.200 0.027 0.000 2.095 252 E HA -0.316 4.034 4.350 -0.001 0.000 0.212 252 E C 1.891 178.525 176.600 0.056 0.000 1.044 252 E CA 1.988 58.407 56.400 0.032 0.000 0.857 252 E CB 0.131 29.848 29.700 0.028 0.000 0.764 252 E HN 0.398 nan 8.360 nan 0.000 0.462 253 K N 0.508 120.952 120.400 0.074 0.000 1.991 253 K HA -0.162 4.157 4.320 -0.001 0.000 0.212 253 K C 1.852 178.530 176.600 0.130 0.000 1.049 253 K CA 1.802 58.146 56.287 0.095 0.000 0.932 253 K CB -0.634 31.924 32.500 0.098 0.000 0.717 253 K HN 0.259 nan 8.250 nan 0.000 0.441 254 D N 0.235 120.730 120.400 0.159 0.000 2.218 254 D HA -0.117 4.522 4.640 -0.001 0.000 0.204 254 D C 1.652 178.045 176.300 0.155 0.000 0.976 254 D CA 1.084 55.215 54.000 0.219 0.000 0.853 254 D CB -0.033 40.931 40.800 0.273 0.000 0.939 254 D HN 0.227 nan 8.370 nan 0.000 0.481 255 A N 1.016 123.887 122.820 0.085 0.000 1.930 255 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 255 A C 2.323 179.966 177.584 0.099 0.000 1.175 255 A CA 1.845 53.912 52.037 0.050 0.000 0.627 255 A CB -0.476 18.529 19.000 0.007 0.000 0.815 255 A HN 0.234 nan 8.150 nan 0.000 0.443 256 A N -0.106 122.774 122.820 0.100 0.000 1.898 256 A HA 0.017 4.336 4.320 -0.001 0.000 0.216 256 A C 2.129 179.801 177.584 0.146 0.000 1.181 256 A CA 1.348 53.447 52.037 0.103 0.000 0.620 256 A CB -0.570 18.483 19.000 0.088 0.000 0.819 256 A HN 0.463 nan 8.150 nan 0.000 0.442 257 L N -2.167 119.173 121.223 0.196 0.000 2.046 257 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 257 L C 2.605 179.658 176.870 0.305 0.000 1.077 257 L CA 1.801 56.814 54.840 0.288 0.000 0.747 257 L CB -0.704 41.597 42.059 0.403 0.000 0.896 257 L HN 0.563 nan 8.230 nan 0.000 0.432 258 Y N 1.080 121.356 120.300 -0.041 0.000 2.200 258 Y HA -0.319 4.230 4.550 -0.001 0.000 0.290 258 Y C 2.804 178.748 175.900 0.073 0.000 1.137 258 Y CA 1.894 59.800 58.100 -0.323 0.000 1.163 258 Y CB -0.199 37.949 38.460 -0.519 0.000 0.988 258 Y HN 0.157 nan 8.280 nan 0.000 0.518 259 Q N 0.028 119.895 119.800 0.112 0.000 2.096 259 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 259 Q C 2.247 178.308 176.000 0.101 0.000 0.982 259 Q CA 2.489 58.339 55.803 0.079 0.000 0.850 259 Q CB -0.517 28.263 28.738 0.070 0.000 0.901 259 Q HN 0.437 nan 8.270 nan 0.000 0.422 260 S N -0.589 115.186 115.700 0.125 0.000 2.356 260 S HA -0.165 4.305 4.470 -0.001 0.000 0.223 260 S C 1.558 176.232 174.600 0.124 0.000 1.032 260 S CA 1.166 59.441 58.200 0.125 0.000 1.005 260 S CB -0.717 62.573 63.200 0.150 0.000 0.867 260 S HN 0.657 nan 8.310 nan 0.000 0.449 261 Y N 1.428 121.757 120.300 0.049 0.000 2.128 261 Y HA -0.209 4.340 4.550 -0.001 0.000 0.284 261 Y C 2.024 177.891 175.900 -0.055 0.000 1.154 261 Y CA 1.585 59.708 58.100 0.038 0.000 1.149 261 Y CB -0.660 37.894 38.460 0.157 0.000 0.976 261 Y HN 0.228 nan 8.280 nan 0.000 0.505 262 F N 1.428 121.127 119.950 -0.419 0.000 2.102 262 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 262 F C 2.114 177.813 175.800 -0.168 0.000 1.105 262 F CA 2.259 60.020 58.000 -0.398 0.000 1.239 262 F CB -0.500 38.334 39.000 -0.276 0.000 0.991 262 F HN 0.089 nan 8.300 nan 0.000 0.474 263 D N 0.306 120.765 120.400 0.098 0.000 2.144 263 D HA -0.168 4.471 4.640 -0.001 0.000 0.199 263 D C 2.152 178.403 176.300 -0.083 0.000 0.984 263 D CA 1.350 55.382 54.000 0.053 0.000 0.834 263 D CB -0.266 40.582 40.800 0.079 0.000 0.955 263 D HN 0.383 nan 8.370 nan 0.000 0.465 264 K N 0.403 120.722 120.400 -0.135 0.000 2.062 264 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 264 K C 2.041 178.477 176.600 -0.273 0.000 1.051 264 K CA 0.751 56.946 56.287 -0.155 0.000 0.941 264 K CB 0.020 32.458 32.500 -0.105 0.000 0.719 264 K HN -0.091 nan 8.250 nan 0.000 0.440 265 K N 0.986 121.096 120.400 -0.484 0.000 2.097 265 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 265 K C 1.050 177.226 176.600 -0.707 0.000 1.049 265 K CA 1.627 57.526 56.287 -0.647 0.000 0.933 265 K CB -0.103 31.802 32.500 -0.992 0.000 0.717 265 K HN 0.238 nan 8.250 nan 0.000 0.442 266 H N -0.102 118.679 119.070 -0.480 0.000 2.517 266 H HA 0.243 4.799 4.556 -0.001 0.000 0.282 266 H C -0.335 174.849 175.328 -0.240 0.000 1.023 266 H CA -0.196 55.621 56.048 -0.384 0.000 1.169 266 H CB 0.213 29.676 29.762 -0.499 0.000 1.454 266 H HN 0.212 nan 8.280 nan 0.000 0.556 267 Q N 1.337 121.043 119.800 -0.157 0.000 2.297 267 Q HA 0.034 4.373 4.340 -0.001 0.000 0.267 267 Q C 0.036 175.959 176.000 -0.128 0.000 1.006 267 Q CA 0.059 55.796 55.803 -0.109 0.000 0.896 267 Q CB 0.820 29.506 28.738 -0.087 0.000 1.186 267 Q HN 0.223 nan 8.270 nan 0.000 0.392 268 K N 3.277 123.588 120.400 -0.148 0.000 2.307 268 K HA 0.133 4.453 4.320 -0.001 0.000 0.240 268 K C -0.705 175.850 176.600 -0.075 0.000 1.214 268 K CA -0.280 55.870 56.287 -0.229 0.000 1.149 268 K CB -0.205 32.038 32.500 -0.429 0.000 1.668 268 K HN 0.377 nan 8.250 nan 0.000 0.314 269 V N -0.479 119.445 119.914 0.016 0.000 2.769 269 V HA 0.731 4.850 4.120 -0.001 0.000 0.312 269 V C -0.657 175.469 176.094 0.053 0.000 1.058 269 V CA -0.941 61.381 62.300 0.038 0.000 0.952 269 V CB 1.759 33.581 31.823 -0.002 0.000 1.019 269 V HN 0.103 nan 8.190 nan 0.000 0.445 270 V N 2.358 122.222 119.914 -0.083 0.000 2.888 270 V HA 0.910 5.030 4.120 -0.001 0.000 0.309 270 V C -0.218 175.800 176.094 -0.126 0.000 1.114 270 V CA 0.121 62.309 62.300 -0.186 0.000 0.940 270 V CB 2.072 33.595 31.823 -0.500 0.000 1.021 270 V HN 1.745 nan 8.190 nan 0.000 0.426 271 A N 7.122 129.907 122.820 -0.058 0.000 2.267 271 A HA 0.767 5.087 4.320 -0.001 0.000 0.315 271 A C -0.711 176.854 177.584 -0.032 0.000 1.297 271 A CA -0.554 51.486 52.037 0.004 0.000 0.865 271 A CB 0.484 19.494 19.000 0.017 0.000 1.165 271 A HN 0.893 nan 8.150 nan 0.000 0.513 272 L N 2.776 123.999 121.223 -0.001 0.000 2.349 272 L HA 0.474 4.814 4.340 -0.001 0.000 0.275 272 L C 0.741 177.375 176.870 -0.393 0.000 1.115 272 L CA -0.097 54.617 54.840 -0.209 0.000 0.820 272 L CB 1.239 43.204 42.059 -0.157 0.000 1.135 272 L HN 0.839 nan 8.230 nan 0.000 0.445 273 T N -0.622 113.569 114.554 -0.605 0.000 2.900 273 T HA 0.679 5.029 4.350 -0.001 0.000 0.295 273 T C -0.806 173.358 174.700 -0.893 0.000 1.044 273 T CA -0.635 61.154 62.100 -0.518 0.000 0.995 273 T CB 1.542 70.366 68.868 -0.073 0.000 1.072 273 T HN 0.160 nan 8.240 nan 0.000 0.473 274 F N 1.159 120.847 119.950 -0.435 0.000 2.507 274 F HA 0.552 5.079 4.527 -0.001 0.000 0.328 274 F C -0.195 175.425 175.800 -0.299 0.000 1.136 274 F CA -0.811 56.922 58.000 -0.444 0.000 0.930 274 F CB 1.945 40.549 39.000 -0.660 0.000 1.166 274 F HN 0.537 nan 8.300 nan 0.000 0.436 275 D N 1.537 121.791 120.400 -0.244 0.000 2.272 275 D HA 0.405 5.044 4.640 -0.001 0.000 0.247 275 D C -0.076 176.212 176.300 -0.020 0.000 0.990 275 D CA -0.026 53.798 54.000 -0.293 0.000 0.931 275 D CB 1.221 41.619 40.800 -0.671 0.000 1.195 275 D HN 0.526 nan 8.370 nan 0.000 0.477 276 D N -1.124 119.344 120.400 0.114 0.000 2.911 276 D HA -0.098 4.541 4.640 -0.001 0.000 0.199 276 D C 0.747 177.105 176.300 0.098 0.000 1.041 276 D CA 1.463 55.589 54.000 0.211 0.000 1.013 276 D CB -1.263 39.643 40.800 0.177 0.000 1.093 276 D HN 0.467 nan 8.370 nan 0.000 0.431 277 G N 0.147 109.000 108.800 0.088 0.000 2.510 277 G HA2 0.567 4.527 3.960 -0.001 0.000 0.280 277 G HA3 0.567 4.527 3.960 -0.001 0.000 0.280 277 G C -2.492 172.409 174.900 0.002 0.000 1.386 277 G CA -0.684 44.438 45.100 0.036 0.000 1.047 277 G HN 0.086 nan 8.290 nan 0.000 0.527 278 P HA 0.150 nan 4.420 nan 0.000 0.276 278 P C -1.088 176.174 177.300 -0.064 0.000 1.244 278 P CA -0.462 62.602 63.100 -0.060 0.000 0.801 278 P CB 1.334 32.971 31.700 -0.105 0.000 1.006 279 N N 1.902 120.561 118.700 -0.069 0.000 2.491 279 N HA 0.210 4.950 4.740 -0.001 0.000 0.274 279 N C -1.839 173.628 175.510 -0.072 0.000 1.023 279 N CA -2.749 50.258 53.050 -0.072 0.000 0.902 279 N CB 1.249 39.685 38.487 -0.084 0.000 1.267 279 N HN 0.116 nan 8.380 nan 0.000 0.503 280 P HA -0.102 nan 4.420 nan 0.000 0.221 280 P C 0.565 177.834 177.300 -0.052 0.000 1.145 280 P CA 0.879 63.943 63.100 -0.060 0.000 0.795 280 P CB 0.351 32.022 31.700 -0.049 0.000 0.775 281 A N -0.694 122.098 122.820 -0.047 0.000 2.238 281 A HA 0.119 4.438 4.320 -0.001 0.000 0.210 281 A C 1.805 179.366 177.584 -0.038 0.000 1.179 281 A CA 1.470 53.485 52.037 -0.036 0.000 0.827 281 A CB -0.678 18.308 19.000 -0.025 0.000 0.856 281 A HN 0.372 nan 8.150 nan 0.000 0.488 282 T N -6.553 107.969 114.554 -0.052 0.000 3.168 282 T HA 0.008 4.357 4.350 -0.001 0.000 0.261 282 T C 1.662 176.316 174.700 -0.078 0.000 0.931 282 T CA 1.029 63.096 62.100 -0.054 0.000 0.949 282 T CB -0.470 68.368 68.868 -0.049 0.000 1.229 282 T HN 0.027 nan 8.240 nan 0.000 0.504 283 T N 3.596 118.097 114.554 -0.089 0.000 2.720 283 T HA 0.000 4.350 4.350 -0.001 0.000 0.268 283 T C -0.834 173.784 174.700 -0.137 0.000 1.037 283 T CA 1.769 63.797 62.100 -0.120 0.000 1.144 283 T CB -1.365 67.420 68.868 -0.137 0.000 0.864 283 T HN 0.363 nan 8.240 nan 0.000 0.444 284 P HA -0.059 nan 4.420 nan 0.000 0.216 284 P C 1.521 178.774 177.300 -0.078 0.000 1.150 284 P CA 1.113 64.156 63.100 -0.095 0.000 0.837 284 P CB -0.047 31.609 31.700 -0.073 0.000 0.786 285 Q N -0.960 118.799 119.800 -0.068 0.000 2.119 285 Q HA -0.094 4.246 4.340 -0.001 0.000 0.201 285 Q C 2.102 178.064 176.000 -0.063 0.000 0.972 285 Q CA 1.216 56.988 55.803 -0.051 0.000 0.847 285 Q CB -1.158 27.557 28.738 -0.038 0.000 0.903 285 Q HN 0.078 nan 8.270 nan 0.000 0.433 286 V N 0.540 120.388 119.914 -0.110 0.000 2.343 286 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 286 V C 2.055 178.076 176.094 -0.121 0.000 1.051 286 V CA 1.523 63.720 62.300 -0.172 0.000 1.036 286 V CB -0.506 31.110 31.823 -0.344 0.000 0.654 286 V HN 0.359 nan 8.190 nan 0.000 0.451 287 L N -0.172 120.985 121.223 -0.110 0.000 2.046 287 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 287 L C 2.598 179.474 176.870 0.010 0.000 1.077 287 L CA 2.044 56.851 54.840 -0.054 0.000 0.747 287 L CB -0.560 41.444 42.059 -0.093 0.000 0.896 287 L HN 0.442 nan 8.230 nan 0.000 0.432 288 E N -0.301 119.891 120.200 -0.014 0.000 2.077 288 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 288 E C 1.974 178.590 176.600 0.027 0.000 0.989 288 E CA 1.739 58.139 56.400 0.000 0.000 0.800 288 E CB 0.122 29.814 29.700 -0.013 0.000 0.746 288 E HN 0.373 nan 8.360 nan 0.000 0.452 289 T N 1.307 115.885 114.554 0.041 0.000 2.777 289 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 289 T C 1.877 176.681 174.700 0.174 0.000 1.040 289 T CA 1.077 63.249 62.100 0.119 0.000 1.141 289 T CB -0.158 68.769 68.868 0.098 0.000 0.868 289 T HN 0.148 nan 8.240 nan 0.000 0.444 290 L N 0.840 122.124 121.223 0.102 0.000 2.046 290 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 290 L C 3.041 179.997 176.870 0.143 0.000 1.077 290 L CA 1.244 56.162 54.840 0.130 0.000 0.747 290 L CB -0.701 41.455 42.059 0.161 0.000 0.896 290 L HN 0.235 nan 8.230 nan 0.000 0.432 291 A N 0.124 123.012 122.820 0.113 0.000 1.902 291 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 291 A C 2.428 180.016 177.584 0.007 0.000 1.181 291 A CA 1.927 53.998 52.037 0.056 0.000 0.623 291 A CB -0.470 18.548 19.000 0.031 0.000 0.818 291 A HN 0.346 nan 8.150 nan 0.000 0.443 292 K N -1.595 118.793 120.400 -0.019 0.000 2.063 292 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 292 K C 1.227 177.666 176.600 -0.268 0.000 1.048 292 K CA 1.740 57.932 56.287 -0.158 0.000 0.928 292 K CB -0.292 32.078 32.500 -0.218 0.000 0.713 292 K HN 0.543 nan 8.250 nan 0.000 0.442 293 Y N 0.819 121.097 120.300 -0.037 0.000 2.471 293 Y HA 0.023 4.572 4.550 -0.000 0.000 0.286 293 Y C 0.016 175.886 175.900 -0.050 0.000 1.188 293 Y CA 0.513 58.580 58.100 -0.055 0.000 1.286 293 Y CB 0.119 38.514 38.460 -0.109 0.000 1.072 293 Y HN 0.273 nan 8.280 nan 0.000 0.517 294 D N 0.869 121.303 120.400 0.056 0.000 2.723 294 D HA -0.212 4.428 4.640 -0.001 0.000 0.236 294 D C -0.510 175.824 176.300 0.057 0.000 1.138 294 D CA 0.935 54.961 54.000 0.043 0.000 0.676 294 D CB -1.317 39.502 40.800 0.033 0.000 1.069 294 D HN 0.558 nan 8.370 nan 0.000 0.430 295 I N -4.112 116.489 120.570 0.053 0.000 3.042 295 I HA 0.704 4.874 4.170 -0.001 0.000 0.310 295 I C -0.285 175.915 176.117 0.139 0.000 1.117 295 I CA -1.146 60.179 61.300 0.043 0.000 1.003 295 I CB 2.025 39.905 38.000 -0.200 0.000 1.228 295 I HN -0.299 nan 8.210 nan 0.000 0.443 296 K N 2.014 122.526 120.400 0.187 0.000 2.295 296 K HA 0.927 5.247 4.320 -0.001 0.000 0.239 296 K C -0.809 176.009 176.600 0.363 0.000 0.991 296 K CA -0.795 55.692 56.287 0.332 0.000 0.845 296 K CB 2.109 34.710 32.500 0.168 0.000 1.197 296 K HN 0.951 nan 8.250 nan 0.000 0.441 297 A N 0.080 123.210 122.820 0.517 0.000 2.552 297 A HA 0.773 5.093 4.320 -0.001 0.000 0.288 297 A C -1.195 176.490 177.584 0.167 0.000 1.193 297 A CA -0.544 51.617 52.037 0.206 0.000 0.713 297 A CB 1.471 20.528 19.000 0.095 0.000 1.305 297 A HN 0.474 nan 8.150 nan 0.000 0.424 298 T N 0.954 115.470 114.554 -0.063 0.000 2.812 298 T HA 0.601 4.950 4.350 -0.001 0.000 0.282 298 T C -1.462 173.049 174.700 -0.315 0.000 0.990 298 T CA 0.156 62.175 62.100 -0.134 0.000 0.960 298 T CB 0.230 68.971 68.868 -0.213 0.000 0.948 298 T HN 0.311 nan 8.240 nan 0.000 0.438 299 F N 2.693 122.482 119.950 -0.268 0.000 2.388 299 F HA 0.515 5.041 4.527 -0.001 0.000 0.358 299 F C -0.282 175.300 175.800 -0.364 0.000 1.122 299 F CA -1.377 56.511 58.000 -0.186 0.000 1.056 299 F CB 0.663 39.595 39.000 -0.114 0.000 1.155 299 F HN 0.493 nan 8.300 nan 0.000 0.461 300 F N 4.016 123.977 119.950 0.017 0.000 2.335 300 F HA 0.414 4.941 4.527 -0.000 0.000 0.365 300 F C 0.303 176.108 175.800 0.008 0.000 1.122 300 F CA -0.969 57.008 58.000 -0.038 0.000 1.151 300 F CB 0.597 39.473 39.000 -0.206 0.000 1.282 300 F HN 0.223 nan 8.300 nan 0.000 0.513 301 V N 2.457 122.472 119.914 0.169 0.000 2.716 301 V HA 0.562 4.681 4.120 -0.001 0.000 0.304 301 V C -0.199 175.974 176.094 0.132 0.000 1.053 301 V CA -1.083 61.292 62.300 0.126 0.000 0.984 301 V CB 1.689 33.533 31.823 0.034 0.000 1.021 301 V HN 0.522 nan 8.190 nan 0.000 0.467 302 L N 3.579 124.842 121.223 0.066 0.000 2.305 302 L HA 0.452 4.792 4.340 -0.001 0.000 0.281 302 L C 1.803 178.514 176.870 -0.266 0.000 1.085 302 L CA 0.343 55.162 54.840 -0.035 0.000 0.813 302 L CB 1.347 43.388 42.059 -0.029 0.000 1.157 302 L HN 0.976 nan 8.230 nan 0.000 0.436 303 G N 2.666 111.219 108.800 -0.412 0.000 2.469 303 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.219 303 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.219 303 G C 1.459 175.399 174.900 -1.600 0.000 1.150 303 G CA 1.025 45.584 45.100 -0.902 0.000 0.763 303 G HN 0.843 nan 8.290 nan 0.000 0.561 304 K N 0.073 119.502 120.400 -1.618 0.000 2.280 304 K HA -0.030 4.290 4.320 -0.001 0.000 0.202 304 K C 1.512 177.846 176.600 -0.445 0.000 1.047 304 K CA 1.374 57.062 56.287 -0.998 0.000 0.942 304 K CB -0.163 32.035 32.500 -0.504 0.000 0.739 304 K HN 0.125 nan 8.250 nan 0.000 0.457 305 N N 0.729 119.213 118.700 -0.360 0.000 2.398 305 N HA 0.011 4.750 4.740 -0.001 0.000 0.188 305 N C 1.315 176.722 175.510 -0.173 0.000 1.122 305 N CA 0.265 53.197 53.050 -0.196 0.000 0.866 305 N CB 0.519 38.926 38.487 -0.132 0.000 0.970 305 N HN 0.046 nan 8.380 nan 0.000 0.462 306 V N -0.092 119.684 119.914 -0.229 0.000 2.407 306 V HA -0.036 4.083 4.120 -0.001 0.000 0.245 306 V C 1.218 177.261 176.094 -0.085 0.000 1.041 306 V CA 0.677 62.890 62.300 -0.146 0.000 1.040 306 V CB -0.354 31.381 31.823 -0.147 0.000 0.671 306 V HN 0.217 nan 8.190 nan 0.000 0.455 307 S N 0.189 115.848 115.700 -0.069 0.000 2.544 307 S HA 0.332 4.802 4.470 -0.001 0.000 0.290 307 S C 1.298 175.887 174.600 -0.020 0.000 1.276 307 S CA 0.735 58.930 58.200 -0.008 0.000 1.075 307 S CB 0.100 63.324 63.200 0.040 0.000 0.849 307 S HN 1.134 nan 8.310 nan 0.000 0.494 308 G N 4.814 113.606 108.800 -0.013 0.000 2.225 308 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.254 308 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.254 308 G C 0.391 175.272 174.900 -0.031 0.000 0.988 308 G CA 0.262 45.351 45.100 -0.018 0.000 0.625 308 G HN 0.691 nan 8.290 nan 0.000 0.527 309 N N 0.436 119.110 118.700 -0.043 0.000 2.351 309 N HA 0.277 5.017 4.740 -0.001 0.000 0.254 309 N C 1.198 176.673 175.510 -0.059 0.000 1.241 309 N CA 0.403 53.419 53.050 -0.056 0.000 0.883 309 N CB 0.666 39.111 38.487 -0.071 0.000 1.202 309 N HN 0.444 nan 8.380 nan 0.000 0.512 310 E N 0.829 121.002 120.200 -0.043 0.000 2.085 310 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 310 E C 1.012 177.583 176.600 -0.048 0.000 0.994 310 E CA 1.213 57.589 56.400 -0.040 0.000 0.801 310 E CB 0.110 29.796 29.700 -0.023 0.000 0.743 310 E HN 0.215 nan 8.360 nan 0.000 0.453 311 D N -0.074 120.299 120.400 -0.046 0.000 2.144 311 D HA -0.123 4.517 4.640 -0.001 0.000 0.199 311 D C 1.868 178.127 176.300 -0.068 0.000 0.984 311 D CA 0.547 54.517 54.000 -0.050 0.000 0.834 311 D CB -0.169 40.605 40.800 -0.043 0.000 0.955 311 D HN 0.085 nan 8.370 nan 0.000 0.465 312 L N 0.660 121.836 121.223 -0.078 0.000 2.093 312 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 312 L C 2.119 178.908 176.870 -0.135 0.000 1.085 312 L CA 1.230 56.006 54.840 -0.106 0.000 0.755 312 L CB -0.427 41.568 42.059 -0.107 0.000 0.904 312 L HN -0.144 nan 8.230 nan 0.000 0.435 313 V N -0.408 119.435 119.914 -0.117 0.000 2.427 313 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 313 V C 2.531 178.557 176.094 -0.113 0.000 1.051 313 V CA 1.778 64.002 62.300 -0.127 0.000 1.048 313 V CB -0.654 31.113 31.823 -0.094 0.000 0.666 313 V HN 0.440 nan 8.190 nan 0.000 0.456 314 K N -0.052 120.297 120.400 -0.085 0.000 2.097 314 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 314 K C 2.374 178.926 176.600 -0.080 0.000 1.049 314 K CA 1.358 57.603 56.287 -0.071 0.000 0.933 314 K CB -0.226 32.242 32.500 -0.053 0.000 0.717 314 K HN 0.310 nan 8.250 nan 0.000 0.442 315 R N 1.383 121.828 120.500 -0.093 0.000 2.081 315 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 315 R C 2.175 178.410 176.300 -0.109 0.000 1.131 315 R CA 1.177 57.221 56.100 -0.094 0.000 0.960 315 R CB -0.216 30.025 30.300 -0.098 0.000 0.856 315 R HN 0.122 nan 8.270 nan 0.000 0.436 316 I N 0.884 121.351 120.570 -0.173 0.000 2.163 316 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 316 I C 2.422 178.495 176.117 -0.073 0.000 1.085 316 I CA 1.405 62.572 61.300 -0.223 0.000 1.347 316 I CB -0.263 37.458 38.000 -0.464 0.000 1.044 316 I HN 0.134 nan 8.210 nan 0.000 0.408 317 K N 1.252 121.601 120.400 -0.085 0.000 2.097 317 K HA -0.143 4.177 4.320 -0.001 0.000 0.205 317 K C 2.220 178.778 176.600 -0.069 0.000 1.050 317 K CA 1.789 58.041 56.287 -0.058 0.000 0.938 317 K CB -0.324 32.143 32.500 -0.056 0.000 0.718 317 K HN 0.380 nan 8.250 nan 0.000 0.442 318 S N 0.170 115.828 115.700 -0.070 0.000 2.447 318 S HA -0.070 4.399 4.470 -0.001 0.000 0.233 318 S C 1.131 175.676 174.600 -0.091 0.000 1.006 318 S CA 0.784 58.942 58.200 -0.070 0.000 0.957 318 S CB -0.263 62.901 63.200 -0.059 0.000 0.773 318 S HN 0.261 nan 8.310 nan 0.000 0.507 319 E N 1.035 121.170 120.200 -0.109 0.000 2.494 319 E HA 0.210 4.559 4.350 -0.001 0.000 0.193 319 E C 1.343 177.715 176.600 -0.379 0.000 1.074 319 E CA 0.522 56.817 56.400 -0.176 0.000 0.867 319 E CB -0.328 29.326 29.700 -0.077 0.000 0.924 319 E HN 0.742 nan 8.360 nan 0.000 0.502 320 G N 1.765 110.399 108.800 -0.278 0.000 2.143 320 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.249 320 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.249 320 G C 0.248 174.985 174.900 -0.273 0.000 0.981 320 G CA 0.074 45.019 45.100 -0.258 0.000 0.665 320 G HN 0.341 nan 8.290 nan 0.000 0.528 321 H N -0.863 118.218 119.070 0.019 0.000 2.509 321 H HA 0.580 5.136 4.556 -0.001 0.000 0.359 321 H C 0.291 175.640 175.328 0.036 0.000 1.253 321 H CA -0.022 56.075 56.048 0.083 0.000 1.373 321 H CB 1.417 31.297 29.762 0.197 0.000 1.555 321 H HN 0.079 nan 8.280 nan 0.000 0.586 322 V N 1.934 121.958 119.914 0.183 0.000 2.483 322 V HA 0.156 4.276 4.120 -0.001 0.000 0.295 322 V C 0.094 176.189 176.094 0.002 0.000 1.035 322 V CA -0.679 61.643 62.300 0.037 0.000 0.896 322 V CB 1.829 33.638 31.823 -0.023 0.000 0.986 322 V HN 0.376 nan 8.190 nan 0.000 0.447 323 V N 4.099 123.980 119.914 -0.055 0.000 2.398 323 V HA 0.794 4.913 4.120 -0.001 0.000 0.286 323 V C 0.679 176.670 176.094 -0.171 0.000 1.026 323 V CA -0.007 62.238 62.300 -0.091 0.000 0.868 323 V CB 1.342 33.130 31.823 -0.059 0.000 0.982 323 V HN 0.994 nan 8.190 nan 0.000 0.443 324 G N 2.675 111.290 108.800 -0.309 0.000 2.735 324 G HA2 0.408 4.367 3.960 -0.001 0.000 0.301 324 G HA3 0.408 4.367 3.960 -0.001 0.000 0.301 324 G C -0.954 173.986 174.900 0.067 0.000 1.279 324 G CA -0.660 44.295 45.100 -0.242 0.000 1.019 324 G HN 0.536 nan 8.290 nan 0.000 0.497 325 N N -0.740 118.120 118.700 0.266 0.000 2.424 325 N HA 0.206 4.946 4.740 -0.001 0.000 0.271 325 N C -0.814 174.908 175.510 0.352 0.000 0.985 325 N CA -0.453 52.741 53.050 0.240 0.000 0.921 325 N CB 1.500 40.072 38.487 0.141 0.000 1.149 325 N HN 0.492 nan 8.380 nan 0.000 0.492 326 H N 2.423 121.588 119.070 0.158 0.000 2.512 326 H HA 0.249 4.805 4.556 -0.001 0.000 0.276 326 H C -0.204 175.142 175.328 0.029 0.000 1.126 326 H CA 0.579 56.680 56.048 0.088 0.000 1.060 326 H CB -0.382 29.448 29.762 0.114 0.000 1.646 326 H HN 0.765 nan 8.280 nan 0.000 0.571 327 S N -2.067 113.676 115.700 0.072 0.000 4.030 327 S HA -0.222 4.247 4.470 -0.001 0.000 0.666 327 S C 0.809 175.484 174.600 0.126 0.000 1.179 327 S CA 0.176 58.417 58.200 0.069 0.000 1.312 327 S CB -1.480 61.690 63.200 -0.049 0.000 0.373 327 S HN 0.471 nan 8.310 nan 0.000 1.163 328 W N 1.686 122.996 121.300 0.016 0.000 2.488 328 W HA 0.145 4.805 4.660 -0.001 0.000 0.304 328 W C 2.042 178.587 176.519 0.043 0.000 1.175 328 W CA 1.822 59.188 57.345 0.034 0.000 1.365 328 W CB -0.620 28.858 29.460 0.031 0.000 1.131 328 W HN 1.369 nan 8.180 nan 0.000 0.520 329 S N -1.492 114.354 115.700 0.244 0.000 2.846 329 S HA 0.147 4.617 4.470 -0.001 0.000 0.249 329 S C 0.152 174.860 174.600 0.180 0.000 1.028 329 S CA -0.087 58.217 58.200 0.173 0.000 1.043 329 S CB -0.689 62.680 63.200 0.282 0.000 0.990 329 S HN 0.357 nan 8.310 nan 0.000 0.564 330 H N 1.731 120.784 119.070 -0.028 0.000 2.886 330 H HA -0.071 4.485 4.556 -0.001 0.000 0.294 330 H C -2.533 172.820 175.328 0.041 0.000 1.246 330 H CA 1.136 57.121 56.048 -0.104 0.000 1.142 330 H CB -1.330 28.357 29.762 -0.125 0.000 1.358 330 H HN 0.515 nan 8.280 nan 0.000 0.406 331 P HA 0.256 nan 4.420 nan 0.000 0.279 331 P C 0.618 178.020 177.300 0.170 0.000 1.276 331 P CA -0.610 62.587 63.100 0.162 0.000 0.801 331 P CB 1.231 32.995 31.700 0.107 0.000 1.127 332 I N 1.656 122.329 120.570 0.173 0.000 2.329 332 I HA 0.022 4.191 4.170 -0.001 0.000 0.295 332 I C 1.949 178.110 176.117 0.074 0.000 1.109 332 I CA -0.191 61.197 61.300 0.147 0.000 1.297 332 I CB 0.014 38.032 38.000 0.031 0.000 1.433 332 I HN 0.240 nan 8.210 nan 0.000 0.509 333 L N 4.265 125.523 121.223 0.058 0.000 2.079 333 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 333 L C 2.520 179.403 176.870 0.020 0.000 1.081 333 L CA 1.451 56.312 54.840 0.034 0.000 0.752 333 L CB -0.449 41.627 42.059 0.029 0.000 0.896 333 L HN 0.776 nan 8.230 nan 0.000 0.433 334 S N -1.304 114.405 115.700 0.015 0.000 2.547 334 S HA -0.167 4.302 4.470 -0.001 0.000 0.235 334 S C 1.523 176.123 174.600 -0.001 0.000 0.980 334 S CA 0.599 58.798 58.200 -0.002 0.000 0.941 334 S CB -0.182 63.014 63.200 -0.007 0.000 0.763 334 S HN 0.527 nan 8.310 nan 0.000 0.532 335 Q N 0.261 120.065 119.800 0.007 0.000 2.188 335 Q HA 0.456 4.796 4.340 -0.001 0.000 0.212 335 Q C -0.382 175.623 176.000 0.008 0.000 0.846 335 Q CA -0.137 55.669 55.803 0.004 0.000 0.989 335 Q CB 0.408 29.146 28.738 -0.000 0.000 1.114 335 Q HN 0.535 nan 8.270 nan 0.000 0.488 336 L N 0.062 121.291 121.223 0.011 0.000 2.304 336 L HA 0.446 4.785 4.340 -0.001 0.000 0.268 336 L C 0.487 177.361 176.870 0.007 0.000 1.010 336 L CA -0.980 53.867 54.840 0.013 0.000 0.813 336 L CB 1.672 43.744 42.059 0.022 0.000 1.315 336 L HN 0.061 nan 8.230 nan 0.000 0.445 337 S N 0.181 115.885 115.700 0.005 0.000 2.584 337 S HA 0.067 4.537 4.470 -0.001 0.000 0.270 337 S C 0.848 175.450 174.600 0.003 0.000 1.346 337 S CA -0.560 57.641 58.200 0.002 0.000 1.018 337 S CB 0.923 64.123 63.200 0.001 0.000 0.899 337 S HN 0.561 nan 8.310 nan 0.000 0.542 338 L N 0.904 122.126 121.223 -0.000 0.000 1.990 338 L HA -0.144 4.196 4.340 -0.001 0.000 0.213 338 L C 1.936 178.812 176.870 0.010 0.000 1.072 338 L CA 2.142 56.983 54.840 0.002 0.000 0.755 338 L CB -1.093 40.964 42.059 -0.004 0.000 0.889 338 L HN 0.813 nan 8.230 nan 0.000 0.432 339 D N -0.929 119.476 120.400 0.007 0.000 2.224 339 D HA -0.130 4.509 4.640 -0.001 0.000 0.205 339 D C 2.024 178.330 176.300 0.010 0.000 0.965 339 D CA 0.793 54.799 54.000 0.010 0.000 0.852 339 D CB 0.152 40.954 40.800 0.004 0.000 0.947 339 D HN 0.478 nan 8.370 nan 0.000 0.494 340 E N 0.736 120.941 120.200 0.007 0.000 2.107 340 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 340 E C 2.042 178.655 176.600 0.021 0.000 0.982 340 E CA 0.390 56.794 56.400 0.007 0.000 0.809 340 E CB -0.040 29.663 29.700 0.006 0.000 0.756 340 E HN 0.172 nan 8.360 nan 0.000 0.459 341 A N 1.624 124.460 122.820 0.027 0.000 1.898 341 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 341 A C 2.086 179.706 177.584 0.059 0.000 1.181 341 A CA 1.455 53.517 52.037 0.041 0.000 0.620 341 A CB -0.296 18.723 19.000 0.031 0.000 0.819 341 A HN 0.095 nan 8.150 nan 0.000 0.442 342 K N -0.349 120.084 120.400 0.054 0.000 2.063 342 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 342 K C 2.158 178.798 176.600 0.066 0.000 1.048 342 K CA 1.733 58.063 56.287 0.073 0.000 0.928 342 K CB -0.126 32.411 32.500 0.060 0.000 0.713 342 K HN 0.485 nan 8.250 nan 0.000 0.442 343 K N 0.744 121.167 120.400 0.038 0.000 2.217 343 K HA -0.121 4.199 4.320 -0.001 0.000 0.202 343 K C 2.130 178.747 176.600 0.028 0.000 1.051 343 K CA 0.907 57.204 56.287 0.015 0.000 0.952 343 K CB 0.217 32.705 32.500 -0.020 0.000 0.736 343 K HN 0.057 nan 8.250 nan 0.000 0.453 344 Q N 0.436 120.271 119.800 0.058 0.000 2.124 344 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 344 Q C 2.044 178.145 176.000 0.168 0.000 0.977 344 Q CA 1.396 57.270 55.803 0.119 0.000 0.850 344 Q CB -0.001 28.807 28.738 0.117 0.000 0.901 344 Q HN 0.443 nan 8.270 nan 0.000 0.429 345 I N 0.203 120.854 120.570 0.133 0.000 2.235 345 I HA -0.215 3.955 4.170 -0.001 0.000 0.241 345 I C 2.510 178.704 176.117 0.129 0.000 1.085 345 I CA 1.583 62.968 61.300 0.142 0.000 1.378 345 I CB -0.506 37.586 38.000 0.153 0.000 1.076 345 I HN 0.231 nan 8.210 nan 0.000 0.415 346 T N -2.241 112.372 114.554 0.099 0.000 2.867 346 T HA -0.150 4.200 4.350 -0.001 0.000 0.268 346 T C 1.519 176.269 174.700 0.082 0.000 1.057 346 T CA 1.238 63.385 62.100 0.079 0.000 1.136 346 T CB -0.417 68.483 68.868 0.053 0.000 0.874 346 T HN 0.159 nan 8.240 nan 0.000 0.466 347 D N 1.384 121.827 120.400 0.072 0.000 2.144 347 D HA -0.049 4.591 4.640 -0.001 0.000 0.199 347 D C 2.285 178.758 176.300 0.288 0.000 0.984 347 D CA 1.474 55.502 54.000 0.046 0.000 0.834 347 D CB -0.577 40.101 40.800 -0.203 0.000 0.955 347 D HN 0.447 nan 8.370 nan 0.000 0.465 348 T N 1.025 115.803 114.554 0.372 0.000 2.812 348 T HA -0.084 4.266 4.350 -0.001 0.000 0.264 348 T C 1.669 176.489 174.700 0.199 0.000 1.042 348 T CA 0.709 63.026 62.100 0.361 0.000 1.140 348 T CB 0.043 69.075 68.868 0.273 0.000 0.870 348 T HN 0.093 nan 8.240 nan 0.000 0.445 349 E N 1.596 121.882 120.200 0.143 0.000 2.085 349 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 349 E C 2.004 178.656 176.600 0.088 0.000 0.994 349 E CA 1.099 57.553 56.400 0.090 0.000 0.801 349 E CB -0.367 29.371 29.700 0.064 0.000 0.743 349 E HN 0.496 nan 8.360 nan 0.000 0.453 350 D N 0.317 120.779 120.400 0.103 0.000 2.117 350 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 350 D C 2.038 178.401 176.300 0.105 0.000 0.987 350 D CA 0.636 54.687 54.000 0.086 0.000 0.829 350 D CB -0.335 40.505 40.800 0.066 0.000 0.961 350 D HN 0.029 nan 8.370 nan 0.000 0.460 351 V N 0.636 120.654 119.914 0.174 0.000 2.548 351 V HA -0.121 3.999 4.120 -0.001 0.000 0.249 351 V C 2.308 178.455 176.094 0.090 0.000 1.055 351 V CA 0.915 63.314 62.300 0.166 0.000 1.065 351 V CB -0.194 31.799 31.823 0.283 0.000 0.681 351 V HN 0.132 nan 8.190 nan 0.000 0.462 352 L N -0.463 120.807 121.223 0.078 0.000 2.056 352 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 352 L C 2.562 179.448 176.870 0.025 0.000 1.078 352 L CA 2.086 56.946 54.840 0.035 0.000 0.749 352 L CB -0.910 41.167 42.059 0.029 0.000 0.901 352 L HN 0.305 nan 8.230 nan 0.000 0.433 353 T N -0.698 113.876 114.554 0.035 0.000 2.867 353 T HA -0.202 4.147 4.350 -0.001 0.000 0.268 353 T C 1.905 176.618 174.700 0.021 0.000 1.057 353 T CA 1.227 63.341 62.100 0.023 0.000 1.136 353 T CB -0.039 68.844 68.868 0.025 0.000 0.874 353 T HN 0.253 nan 8.240 nan 0.000 0.466 354 K N 0.777 121.196 120.400 0.032 0.000 2.057 354 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 354 K C 2.091 178.701 176.600 0.017 0.000 1.050 354 K CA 0.995 57.298 56.287 0.027 0.000 0.935 354 K CB -0.110 32.414 32.500 0.041 0.000 0.715 354 K HN 0.149 nan 8.250 nan 0.000 0.439 355 V N 1.223 121.147 119.914 0.016 0.000 2.446 355 V HA -0.128 3.991 4.120 -0.001 0.000 0.244 355 V C 2.040 178.129 176.094 -0.009 0.000 1.039 355 V CA 1.250 63.551 62.300 0.001 0.000 1.045 355 V CB -0.098 31.722 31.823 -0.005 0.000 0.681 355 V HN 0.301 nan 8.190 nan 0.000 0.459 356 L N -0.374 120.843 121.223 -0.009 0.000 2.513 356 L HA 0.384 4.723 4.340 -0.001 0.000 0.222 356 L C 1.858 178.720 176.870 -0.012 0.000 1.096 356 L CA 0.909 55.739 54.840 -0.016 0.000 0.857 356 L CB -0.056 41.989 42.059 -0.022 0.000 1.026 356 L HN 0.522 nan 8.230 nan 0.000 0.469 357 G N 0.113 108.910 108.800 -0.005 0.000 2.199 357 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 357 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 357 G C 0.288 175.185 174.900 -0.004 0.000 0.982 357 G CA 0.324 45.421 45.100 -0.004 0.000 0.632 357 G HN 0.415 nan 8.290 nan 0.000 0.529 358 S N -1.525 114.172 115.700 -0.006 0.000 2.611 358 S HA 0.732 5.202 4.470 -0.001 0.000 0.268 358 S C -0.914 173.681 174.600 -0.008 0.000 1.156 358 S CA 0.864 59.060 58.200 -0.007 0.000 0.817 358 S CB 1.583 64.775 63.200 -0.012 0.000 1.122 358 S HN 1.525 nan 8.310 nan 0.000 0.466 359 S N 0.538 116.233 115.700 -0.009 0.000 2.526 359 S HA 0.548 5.018 4.470 -0.001 0.000 0.293 359 S C 0.900 175.486 174.600 -0.023 0.000 1.092 359 S CA 0.103 58.296 58.200 -0.012 0.000 0.980 359 S CB 1.473 64.671 63.200 -0.004 0.000 1.048 359 S HN 1.183 nan 8.310 nan 0.000 0.483 360 S N 2.945 118.626 115.700 -0.032 0.000 2.522 360 S HA 0.140 4.610 4.470 -0.001 0.000 0.227 360 S C 0.484 175.057 174.600 -0.045 0.000 0.986 360 S CA 0.276 58.451 58.200 -0.042 0.000 0.929 360 S CB -0.708 62.457 63.200 -0.059 0.000 0.769 360 S HN 0.887 nan 8.310 nan 0.000 0.529 361 K N 0.297 120.672 120.400 -0.042 0.000 3.160 361 K HA -0.129 4.191 4.320 -0.001 0.000 0.280 361 K C -0.868 175.678 176.600 -0.089 0.000 1.154 361 K CA 0.634 56.883 56.287 -0.063 0.000 0.822 361 K CB -2.200 30.262 32.500 -0.064 0.000 1.239 361 K HN 0.497 nan 8.250 nan 0.000 0.489 362 L N 0.872 122.071 121.223 -0.040 0.000 2.307 362 L HA 0.548 4.888 4.340 -0.001 0.000 0.284 362 L C 0.044 176.975 176.870 0.102 0.000 1.023 362 L CA -0.646 54.212 54.840 0.029 0.000 0.810 362 L CB 1.518 43.659 42.059 0.136 0.000 1.231 362 L HN 0.065 nan 8.230 nan 0.000 0.423 363 M N 4.586 124.154 119.600 -0.053 0.000 2.267 363 M HA 0.373 4.853 4.480 -0.001 0.000 0.289 363 M C -1.379 174.853 176.300 -0.112 0.000 1.043 363 M CA -0.461 54.798 55.300 -0.068 0.000 0.928 363 M CB 2.341 34.724 32.600 -0.361 0.000 1.613 363 M HN 0.646 nan 8.290 nan 0.000 0.450 364 R N 6.112 126.531 120.500 -0.134 0.000 2.310 364 R HA 0.599 4.939 4.340 -0.001 0.000 0.324 364 R C -2.680 173.676 176.300 0.093 0.000 0.955 364 R CA -1.295 54.653 56.100 -0.253 0.000 0.830 364 R CB 1.373 31.158 30.300 -0.858 0.000 1.154 364 R HN 0.308 nan 8.270 nan 0.000 0.458 365 P HA 0.128 nan 4.420 nan 0.000 0.271 365 P C -2.518 174.760 177.300 -0.036 0.000 1.216 365 P CA -1.163 61.971 63.100 0.056 0.000 0.771 365 P CB 0.578 32.327 31.700 0.081 0.000 0.864 366 P HA -0.050 nan 4.420 nan 0.000 0.265 366 P C -0.418 176.688 177.300 -0.323 0.000 1.193 366 P CA 0.619 63.223 63.100 -0.826 0.000 0.765 366 P CB -0.169 30.767 31.700 -1.273 0.000 0.823 367 Y N 1.411 121.731 120.300 0.033 0.000 4.819 367 Y HA -0.273 4.277 4.550 -0.000 0.000 0.230 367 Y C 1.571 177.617 175.900 0.242 0.000 1.009 367 Y CA 1.294 59.465 58.100 0.118 0.000 1.971 367 Y CB -2.762 35.720 38.460 0.036 0.000 1.587 367 Y HN 0.726 nan 8.280 nan 0.000 0.587 368 G N -0.880 108.138 108.800 0.363 0.000 2.153 368 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.252 368 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.252 368 G C 0.234 175.184 174.900 0.083 0.000 0.994 368 G CA 0.154 45.365 45.100 0.184 0.000 0.698 368 G HN 1.592 nan 8.290 nan 0.000 0.521 369 A N -0.430 122.462 122.820 0.120 0.000 2.269 369 A HA 0.839 5.158 4.320 -0.001 0.000 0.302 369 A C -0.118 177.478 177.584 0.019 0.000 1.266 369 A CA 0.092 52.172 52.037 0.071 0.000 0.894 369 A CB 0.839 19.904 19.000 0.108 0.000 1.147 369 A HN 1.365 nan 8.150 nan 0.000 0.537 370 I N 1.434 121.987 120.570 -0.028 0.000 3.181 370 I HA 0.657 4.826 4.170 -0.001 0.000 0.311 370 I C 0.045 176.100 176.117 -0.102 0.000 1.287 370 I CA 0.273 61.522 61.300 -0.084 0.000 0.958 370 I CB 2.642 40.548 38.000 -0.157 0.000 1.294 370 I HN 0.764 nan 8.210 nan 0.000 0.467 371 T N -0.422 114.051 114.554 -0.136 0.000 2.916 371 T HA 0.466 4.815 4.350 -0.001 0.000 0.292 371 T C 0.083 174.687 174.700 -0.160 0.000 1.064 371 T CA -0.553 61.478 62.100 -0.116 0.000 1.011 371 T CB 1.450 70.270 68.868 -0.079 0.000 1.152 371 T HN 0.479 nan 8.240 nan 0.000 0.510 372 D N 0.538 120.865 120.400 -0.122 0.000 2.144 372 D HA -0.059 4.580 4.640 -0.001 0.000 0.200 372 D C 1.464 177.690 176.300 -0.124 0.000 0.978 372 D CA 1.084 55.008 54.000 -0.127 0.000 0.833 372 D CB -0.152 40.594 40.800 -0.089 0.000 0.961 372 D HN 0.584 nan 8.370 nan 0.000 0.470 373 D N 0.306 120.648 120.400 -0.096 0.000 2.117 373 D HA -0.089 4.551 4.640 -0.001 0.000 0.197 373 D C 2.304 178.561 176.300 -0.073 0.000 0.987 373 D CA 0.449 54.404 54.000 -0.075 0.000 0.829 373 D CB -0.220 40.548 40.800 -0.053 0.000 0.961 373 D HN 0.266 nan 8.370 nan 0.000 0.460 374 I N 0.703 121.216 120.570 -0.095 0.000 2.142 374 I HA -0.247 3.923 4.170 -0.001 0.000 0.240 374 I C 2.569 178.615 176.117 -0.117 0.000 1.078 374 I CA 1.046 62.298 61.300 -0.080 0.000 1.343 374 I CB -0.154 37.785 38.000 -0.102 0.000 1.046 374 I HN -0.084 nan 8.210 nan 0.000 0.405 375 R N 0.712 121.005 120.500 -0.345 0.000 2.091 375 R HA -0.157 4.182 4.340 -0.001 0.000 0.238 375 R C 1.932 178.292 176.300 0.101 0.000 1.136 375 R CA 1.518 57.359 56.100 -0.433 0.000 0.959 375 R CB -0.524 29.440 30.300 -0.559 0.000 0.856 375 R HN 0.428 nan 8.270 nan 0.000 0.437 376 N N 0.090 118.770 118.700 -0.034 0.000 2.459 376 N HA -0.043 4.697 4.740 -0.001 0.000 0.181 376 N C 1.157 176.608 175.510 -0.099 0.000 1.046 376 N CA 0.860 53.804 53.050 -0.177 0.000 0.904 376 N CB 0.157 38.518 38.487 -0.210 0.000 0.964 376 N HN 0.086 nan 8.380 nan 0.000 0.444 377 S N -0.014 115.720 115.700 0.058 0.000 2.528 377 S HA 0.225 4.695 4.470 -0.001 0.000 0.219 377 S C 0.668 175.385 174.600 0.196 0.000 0.985 377 S CA 0.107 58.361 58.200 0.091 0.000 0.914 377 S CB 0.512 63.748 63.200 0.060 0.000 0.776 377 S HN 0.152 nan 8.310 nan 0.000 0.526 378 L N 1.233 122.653 121.223 0.328 0.000 2.381 378 L HA 0.468 4.807 4.340 -0.001 0.000 0.268 378 L C -1.014 175.996 176.870 0.234 0.000 0.997 378 L CA -0.787 54.227 54.840 0.289 0.000 0.818 378 L CB 1.600 43.843 42.059 0.307 0.000 1.310 378 L HN -0.176 nan 8.230 nan 0.000 0.416 379 D N 4.295 124.746 120.400 0.085 0.000 2.713 379 D HA 0.451 5.091 4.640 -0.001 0.000 0.229 379 D C -0.528 175.715 176.300 -0.095 0.000 1.136 379 D CA 0.464 54.416 54.000 -0.079 0.000 1.010 379 D CB 0.093 40.878 40.800 -0.024 0.000 1.084 379 D HN 0.222 nan 8.370 nan 0.000 0.495 380 L N -0.408 120.745 121.223 -0.117 0.000 2.415 380 L HA 0.406 4.746 4.340 -0.001 0.000 0.256 380 L C 0.053 176.778 176.870 -0.241 0.000 1.010 380 L CA -0.883 53.822 54.840 -0.225 0.000 0.826 380 L CB 2.165 43.984 42.059 -0.400 0.000 1.405 380 L HN -0.217 nan 8.230 nan 0.000 0.410 381 S N 0.574 116.127 115.700 -0.244 0.000 2.451 381 S HA 0.637 5.107 4.470 -0.001 0.000 0.301 381 S C -0.914 173.556 174.600 -0.218 0.000 1.116 381 S CA -0.397 57.792 58.200 -0.017 0.000 1.093 381 S CB 0.653 63.864 63.200 0.019 0.000 1.017 381 S HN 0.212 nan 8.310 nan 0.000 0.482 382 F N 3.198 123.241 119.950 0.155 0.000 2.391 382 F HA 0.431 4.958 4.527 0.000 0.000 0.359 382 F C 0.134 175.959 175.800 0.041 0.000 1.122 382 F CA -0.882 57.150 58.000 0.053 0.000 1.120 382 F CB 0.642 39.635 39.000 -0.011 0.000 1.142 382 F HN 0.288 nan 8.300 nan 0.000 0.483 383 I N 5.474 126.055 120.570 0.017 0.000 2.328 383 I HA 0.238 4.407 4.170 -0.001 0.000 0.287 383 I C 0.235 176.242 176.117 -0.183 0.000 1.012 383 I CA -0.483 60.782 61.300 -0.059 0.000 1.195 383 I CB 0.609 38.575 38.000 -0.058 0.000 1.350 383 I HN 0.605 nan 8.210 nan 0.000 0.464 384 M N 5.073 124.517 119.600 -0.259 0.000 2.313 384 M HA 0.428 4.907 4.480 -0.001 0.000 0.213 384 M C -0.271 176.034 176.300 0.009 0.000 0.894 384 M CA 0.200 55.276 55.300 -0.374 0.000 1.871 384 M CB 0.069 32.024 32.600 -1.074 0.000 1.110 384 M HN 0.680 nan 8.290 nan 0.000 0.905 385 W N -0.562 120.698 121.300 -0.066 0.000 2.982 385 W HA 0.406 5.066 4.660 -0.001 0.000 0.344 385 W C -0.954 175.647 176.519 0.137 0.000 1.215 385 W CA -0.596 56.759 57.345 0.017 0.000 1.182 385 W CB 0.046 29.489 29.460 -0.029 0.000 1.437 385 W HN 0.604 nan 8.180 nan 0.000 0.570 386 D N -0.311 120.258 120.400 0.282 0.000 2.498 386 D HA 0.149 4.788 4.640 -0.001 0.000 0.223 386 D C -0.586 175.869 176.300 0.259 0.000 1.125 386 D CA 0.137 54.252 54.000 0.193 0.000 0.835 386 D CB 0.642 41.515 40.800 0.121 0.000 1.086 386 D HN 0.127 nan 8.370 nan 0.000 0.510 387 V N 1.829 121.945 119.914 0.336 0.000 2.409 387 V HA 0.240 4.359 4.120 -0.001 0.000 0.290 387 V C -1.012 175.213 176.094 0.219 0.000 1.017 387 V CA -0.903 61.535 62.300 0.229 0.000 0.841 387 V CB 1.641 33.518 31.823 0.090 0.000 1.003 387 V HN -0.008 nan 8.190 nan 0.000 0.426 388 D N 3.202 123.741 120.400 0.231 0.000 2.359 388 D HA 0.178 4.817 4.640 -0.001 0.000 0.230 388 D C 1.372 177.708 176.300 0.059 0.000 1.118 388 D CA 0.128 54.191 54.000 0.106 0.000 0.844 388 D CB 1.943 42.912 40.800 0.281 0.000 1.059 388 D HN 0.557 nan 8.370 nan 0.000 0.493 389 S N 3.640 119.340 115.700 -0.001 0.000 2.474 389 S HA -0.115 4.355 4.470 -0.001 0.000 0.235 389 S C 1.675 176.238 174.600 -0.061 0.000 0.997 389 S CA 0.211 58.393 58.200 -0.029 0.000 0.949 389 S CB -0.508 62.668 63.200 -0.041 0.000 0.766 389 S HN 0.715 nan 8.310 nan 0.000 0.517 390 L N 0.906 122.091 121.223 -0.063 0.000 4.232 390 L HA -0.258 4.082 4.340 -0.001 0.000 0.415 390 L C 1.199 177.804 176.870 -0.442 0.000 1.168 390 L CA 0.680 55.282 54.840 -0.397 0.000 0.966 390 L CB -2.126 39.726 42.059 -0.345 0.000 2.052 390 L HN 0.503 nan 8.230 nan 0.000 0.887 391 D N 0.462 120.787 120.400 -0.125 0.000 2.178 391 D HA -0.231 4.409 4.640 -0.001 0.000 0.201 391 D C 1.796 178.051 176.300 -0.075 0.000 0.980 391 D CA 1.896 55.866 54.000 -0.049 0.000 0.842 391 D CB -0.550 40.312 40.800 0.103 0.000 0.948 391 D HN 0.774 nan 8.370 nan 0.000 0.472 392 W N 1.529 122.780 121.300 -0.083 0.000 2.465 392 W HA 0.107 4.767 4.660 -0.001 0.000 0.268 392 W C 1.739 178.179 176.519 -0.132 0.000 1.242 392 W CA 0.544 57.763 57.345 -0.211 0.000 1.248 392 W CB -0.625 28.575 29.460 -0.434 0.000 1.118 392 W HN 0.084 nan 8.180 nan 0.000 0.587 393 K N 1.380 121.297 120.400 -0.805 0.000 2.225 393 K HA -0.086 4.234 4.320 -0.001 0.000 0.204 393 K C 2.586 178.946 176.600 -0.399 0.000 1.047 393 K CA 1.355 57.196 56.287 -0.744 0.000 0.970 393 K CB -0.362 31.326 32.500 -1.353 0.000 0.939 393 K HN -0.027 nan 8.250 nan 0.000 0.472 394 S N 0.884 116.357 115.700 -0.379 0.000 2.387 394 S HA -0.085 4.384 4.470 -0.001 0.000 0.226 394 S C 0.428 174.931 174.600 -0.162 0.000 1.026 394 S CA 1.046 59.109 58.200 -0.228 0.000 0.972 394 S CB -0.362 62.718 63.200 -0.200 0.000 0.814 394 S HN 0.378 nan 8.310 nan 0.000 0.477 395 K N 1.576 121.885 120.400 -0.151 0.000 3.035 395 K HA -0.177 4.143 4.320 -0.001 0.000 0.262 395 K C -0.369 176.183 176.600 -0.079 0.000 1.024 395 K CA 0.850 57.073 56.287 -0.106 0.000 0.748 395 K CB -2.137 30.287 32.500 -0.127 0.000 1.247 395 K HN 0.667 nan 8.250 nan 0.000 0.482 396 N N 0.339 118.993 118.700 -0.078 0.000 2.430 396 N HA 0.106 4.845 4.740 -0.001 0.000 0.290 396 N C 0.220 175.696 175.510 -0.056 0.000 1.063 396 N CA -0.306 52.706 53.050 -0.063 0.000 0.883 396 N CB 1.525 39.969 38.487 -0.073 0.000 1.465 396 N HN -0.008 nan 8.380 nan 0.000 0.493 397 E N 2.340 122.517 120.200 -0.040 0.000 2.058 397 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 397 E C 1.796 178.364 176.600 -0.054 0.000 0.997 397 E CA 2.228 58.607 56.400 -0.036 0.000 0.801 397 E CB -0.064 29.623 29.700 -0.022 0.000 0.746 397 E HN 0.721 nan 8.360 nan 0.000 0.450 398 A N 0.410 123.196 122.820 -0.056 0.000 1.933 398 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 398 A C 2.330 179.856 177.584 -0.096 0.000 1.175 398 A CA 1.840 53.835 52.037 -0.071 0.000 0.628 398 A CB -0.597 18.369 19.000 -0.058 0.000 0.814 398 A HN 0.188 nan 8.150 nan 0.000 0.444 399 S N -0.264 115.381 115.700 -0.092 0.000 2.368 399 S HA -0.085 4.385 4.470 -0.001 0.000 0.224 399 S C 1.802 176.328 174.600 -0.123 0.000 1.029 399 S CA 1.345 59.479 58.200 -0.109 0.000 0.988 399 S CB -0.462 62.674 63.200 -0.107 0.000 0.838 399 S HN 0.547 nan 8.310 nan 0.000 0.462 400 I N 1.049 121.556 120.570 -0.104 0.000 2.163 400 I HA -0.200 3.969 4.170 -0.001 0.000 0.243 400 I C 2.329 178.377 176.117 -0.116 0.000 1.085 400 I CA 0.922 62.165 61.300 -0.094 0.000 1.347 400 I CB -0.328 37.638 38.000 -0.057 0.000 1.044 400 I HN 0.248 nan 8.210 nan 0.000 0.408 401 L N 0.388 121.536 121.223 -0.125 0.000 2.017 401 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 401 L C 2.479 179.184 176.870 -0.275 0.000 1.073 401 L CA 2.149 56.887 54.840 -0.169 0.000 0.745 401 L CB -0.999 40.972 42.059 -0.147 0.000 0.894 401 L HN 0.163 nan 8.230 nan 0.000 0.432 402 T N -0.403 113.981 114.554 -0.284 0.000 2.720 402 T HA -0.149 4.200 4.350 -0.001 0.000 0.268 402 T C 1.731 176.155 174.700 -0.461 0.000 1.037 402 T CA 1.493 63.328 62.100 -0.441 0.000 1.144 402 T CB -0.212 68.460 68.868 -0.327 0.000 0.864 402 T HN 0.377 nan 8.240 nan 0.000 0.444 403 E N 0.771 120.824 120.200 -0.246 0.000 2.051 403 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 403 E C 2.301 178.826 176.600 -0.125 0.000 0.991 403 E CA 0.777 57.090 56.400 -0.144 0.000 0.799 403 E CB -0.325 29.320 29.700 -0.091 0.000 0.748 403 E HN 0.366 nan 8.360 nan 0.000 0.449 404 I N 1.667 122.149 120.570 -0.146 0.000 2.179 404 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 404 I C 2.410 178.455 176.117 -0.119 0.000 1.088 404 I CA 1.227 62.461 61.300 -0.110 0.000 1.357 404 I CB -1.310 36.632 38.000 -0.096 0.000 1.051 404 I HN 0.149 nan 8.210 nan 0.000 0.409 405 Q N -0.469 119.157 119.800 -0.290 0.000 2.135 405 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 405 Q C 2.054 178.053 176.000 -0.000 0.000 0.981 405 Q CA 1.752 57.337 55.803 -0.362 0.000 0.856 405 Q CB -0.250 28.048 28.738 -0.732 0.000 0.902 405 Q HN 0.687 nan 8.270 nan 0.000 0.425 406 H N -1.067 117.965 119.070 -0.064 0.000 2.525 406 H HA 0.067 4.622 4.556 -0.001 0.000 0.275 406 H C 1.717 177.055 175.328 0.016 0.000 0.984 406 H CA 0.265 56.306 56.048 -0.011 0.000 1.264 406 H CB 0.523 30.271 29.762 -0.023 0.000 1.432 406 H HN 0.242 nan 8.280 nan 0.000 0.549 407 Q N 0.503 120.376 119.800 0.121 0.000 2.390 407 Q HA 0.089 4.429 4.340 -0.001 0.000 0.216 407 Q C 0.512 176.552 176.000 0.067 0.000 0.916 407 Q CA -0.008 55.848 55.803 0.088 0.000 0.911 407 Q CB 0.881 29.661 28.738 0.070 0.000 1.035 407 Q HN 0.082 nan 8.270 nan 0.000 0.541 408 V N 2.015 121.948 119.914 0.032 0.000 2.644 408 V HA 0.083 4.202 4.120 -0.001 0.000 0.305 408 V C 0.188 176.326 176.094 0.073 0.000 1.053 408 V CA 0.422 62.709 62.300 -0.021 0.000 1.186 408 V CB 0.475 32.184 31.823 -0.191 0.000 0.895 408 V HN 0.300 nan 8.190 nan 0.000 0.490 409 A N 5.051 127.919 122.820 0.080 0.000 2.524 409 A HA 0.683 5.002 4.320 -0.001 0.000 0.286 409 A C -0.289 177.402 177.584 0.178 0.000 1.203 409 A CA -1.018 51.102 52.037 0.138 0.000 0.736 409 A CB 0.861 19.899 19.000 0.063 0.000 1.322 409 A HN 0.688 nan 8.150 nan 0.000 0.424 410 N N 0.313 119.073 118.700 0.100 0.000 2.458 410 N HA 0.337 5.076 4.740 -0.001 0.000 0.258 410 N C 1.081 176.594 175.510 0.004 0.000 1.219 410 N CA 1.681 54.753 53.050 0.037 0.000 0.902 410 N CB 0.744 39.148 38.487 -0.138 0.000 1.076 410 N HN 1.620 nan 8.380 nan 0.000 0.455 411 G N 0.763 109.571 108.800 0.015 0.000 2.162 411 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.260 411 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.260 411 G C 0.166 175.076 174.900 0.016 0.000 0.976 411 G CA 0.373 45.472 45.100 -0.002 0.000 0.655 411 G HN 0.574 nan 8.290 nan 0.000 0.533 412 S N -0.320 115.389 115.700 0.015 0.000 2.572 412 S HA 0.519 4.989 4.470 -0.001 0.000 0.279 412 S C 0.580 175.186 174.600 0.010 0.000 1.341 412 S CA 0.144 58.354 58.200 0.015 0.000 1.043 412 S CB 0.831 64.023 63.200 -0.014 0.000 0.887 412 S HN 0.373 nan 8.310 nan 0.000 0.516 413 I N 2.880 123.484 120.570 0.057 0.000 2.382 413 I HA 0.272 4.441 4.170 -0.001 0.000 0.285 413 I C -0.785 175.377 176.117 0.075 0.000 1.007 413 I CA -0.594 60.746 61.300 0.067 0.000 1.142 413 I CB 1.513 39.585 38.000 0.120 0.000 1.289 413 I HN 0.231 nan 8.210 nan 0.000 0.453 414 V N 7.137 127.035 119.914 -0.027 0.000 2.383 414 V HA 0.206 4.325 4.120 -0.001 0.000 0.275 414 V C -0.029 175.948 176.094 -0.193 0.000 1.036 414 V CA -0.619 61.630 62.300 -0.085 0.000 0.889 414 V CB 1.538 33.277 31.823 -0.139 0.000 0.985 414 V HN 0.414 nan 8.190 nan 0.000 0.459 415 L N 7.743 128.830 121.223 -0.226 0.000 2.278 415 L HA 0.596 4.936 4.340 -0.001 0.000 0.287 415 L C -0.240 176.414 176.870 -0.360 0.000 1.072 415 L CA 0.815 55.391 54.840 -0.439 0.000 0.819 415 L CB 0.282 41.828 42.059 -0.855 0.000 1.176 415 L HN 0.651 nan 8.230 nan 0.000 0.435 416 M N 3.697 123.016 119.600 -0.468 0.000 2.719 416 M HA 0.464 4.943 4.480 -0.001 0.000 0.291 416 M C -1.369 174.710 176.300 -0.368 0.000 1.264 416 M CA -0.795 54.338 55.300 -0.278 0.000 0.811 416 M CB 2.312 34.711 32.600 -0.335 0.000 1.756 416 M HN 0.502 nan 8.290 nan 0.000 0.464 417 H N 0.162 119.300 119.070 0.113 0.000 2.744 417 H HA 0.211 4.766 4.556 -0.001 0.000 0.339 417 H C -0.802 174.650 175.328 0.207 0.000 1.004 417 H CA -0.773 55.362 56.048 0.145 0.000 1.257 417 H CB 0.984 30.820 29.762 0.123 0.000 1.552 417 H HN 0.535 nan 8.280 nan 0.000 0.522 418 D N 3.730 124.278 120.400 0.246 0.000 2.434 418 D HA -0.019 4.621 4.640 -0.001 0.000 0.232 418 D C 0.927 177.225 176.300 -0.002 0.000 1.166 418 D CA 0.018 54.050 54.000 0.053 0.000 0.830 418 D CB -0.090 40.630 40.800 -0.133 0.000 0.960 418 D HN 0.713 nan 8.370 nan 0.000 0.497 419 I N -3.891 116.663 120.570 -0.026 0.000 4.082 419 I HA 0.272 4.442 4.170 -0.001 0.000 0.337 419 I C -0.216 175.669 176.117 -0.387 0.000 1.352 419 I CA -0.333 60.840 61.300 -0.213 0.000 1.097 419 I CB 0.091 37.918 38.000 -0.288 0.000 1.048 419 I HN -0.174 nan 8.210 nan 0.000 0.393 420 H N 1.094 120.197 119.070 0.055 0.000 2.747 420 H HA 0.348 4.903 4.556 -0.001 0.000 0.371 420 H C 0.902 176.244 175.328 0.025 0.000 1.161 420 H CA 0.028 56.095 56.048 0.031 0.000 1.167 420 H CB 2.274 32.053 29.762 0.029 0.000 1.732 420 H HN 0.092 nan 8.280 nan 0.000 0.544 421 S N 1.695 117.483 115.700 0.146 0.000 2.383 421 S HA -0.082 4.387 4.470 -0.001 0.000 0.229 421 S C -1.106 173.531 174.600 0.062 0.000 1.030 421 S CA 0.807 59.051 58.200 0.075 0.000 1.002 421 S CB -0.992 62.238 63.200 0.051 0.000 0.829 421 S HN 0.411 nan 8.310 nan 0.000 0.467 422 P HA -0.039 nan 4.420 nan 0.000 0.216 422 P C 1.474 178.804 177.300 0.049 0.000 1.150 422 P CA 1.588 64.710 63.100 0.038 0.000 0.837 422 P CB -0.388 31.323 31.700 0.017 0.000 0.786 423 T N -1.095 113.511 114.554 0.087 0.000 2.812 423 T HA -0.078 4.271 4.350 -0.001 0.000 0.264 423 T C 1.821 176.566 174.700 0.075 0.000 1.042 423 T CA 1.020 63.182 62.100 0.103 0.000 1.140 423 T CB -0.954 68.019 68.868 0.175 0.000 0.870 423 T HN -0.125 nan 8.240 nan 0.000 0.445 424 V N 2.829 122.773 119.914 0.050 0.000 2.287 424 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 424 V C 2.381 178.486 176.094 0.020 0.000 1.053 424 V CA 1.626 63.935 62.300 0.015 0.000 1.027 424 V CB -0.591 31.235 31.823 0.005 0.000 0.646 424 V HN 0.473 nan 8.190 nan 0.000 0.447 425 N N 0.472 119.186 118.700 0.024 0.000 2.244 425 N HA -0.064 4.676 4.740 -0.001 0.000 0.183 425 N C 1.717 177.236 175.510 0.015 0.000 1.016 425 N CA 1.549 54.611 53.050 0.019 0.000 0.866 425 N CB -0.372 38.124 38.487 0.015 0.000 0.980 425 N HN 0.519 nan 8.380 nan 0.000 0.430 426 A N 0.475 123.304 122.820 0.014 0.000 2.123 426 A HA 0.072 4.392 4.320 -0.001 0.000 0.214 426 A C 2.077 179.657 177.584 -0.006 0.000 1.152 426 A CA 0.145 52.183 52.037 0.001 0.000 0.728 426 A CB -0.317 18.681 19.000 -0.003 0.000 0.814 426 A HN 0.128 nan 8.150 nan 0.000 0.464 427 L N 0.661 121.888 121.223 0.007 0.000 2.013 427 L HA -0.091 4.249 4.340 -0.001 0.000 0.212 427 L C -0.758 176.042 176.870 -0.117 0.000 1.073 427 L CA 2.418 57.248 54.840 -0.016 0.000 0.753 427 L CB -1.242 40.827 42.059 0.016 0.000 0.890 427 L HN 0.158 nan 8.230 nan 0.000 0.432 428 P HA -0.190 nan 4.420 nan 0.000 0.215 428 P C 1.369 178.547 177.300 -0.204 0.000 1.157 428 P CA 1.815 64.792 63.100 -0.205 0.000 0.868 428 P CB -0.229 31.516 31.700 0.076 0.000 0.788 429 R N -0.602 119.860 120.500 -0.063 0.000 2.148 429 R HA -0.022 4.318 4.340 -0.001 0.000 0.227 429 R C 1.726 178.030 176.300 0.006 0.000 1.103 429 R CA 1.187 57.279 56.100 -0.013 0.000 0.983 429 R CB -1.557 28.746 30.300 0.006 0.000 0.874 429 R HN 0.043 nan 8.270 nan 0.000 0.451 430 V N 1.930 121.829 119.914 -0.025 0.000 2.307 430 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 430 V C 2.453 178.587 176.094 0.066 0.000 1.045 430 V CA 1.668 63.986 62.300 0.029 0.000 1.024 430 V CB -0.315 31.512 31.823 0.006 0.000 0.651 430 V HN 0.275 nan 8.190 nan 0.000 0.449 431 I N -0.288 120.214 120.570 -0.113 0.000 2.252 431 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 431 I C 2.534 178.621 176.117 -0.050 0.000 1.102 431 I CA 1.599 62.791 61.300 -0.180 0.000 1.385 431 I CB -0.419 37.142 38.000 -0.733 0.000 1.064 431 I HN 0.370 nan 8.210 nan 0.000 0.414 432 E N 0.084 120.207 120.200 -0.129 0.000 2.077 432 E HA -0.282 4.068 4.350 -0.001 0.000 0.193 432 E C 2.094 178.751 176.600 0.096 0.000 0.989 432 E CA 1.584 58.003 56.400 0.031 0.000 0.800 432 E CB -0.248 29.490 29.700 0.063 0.000 0.746 432 E HN 0.466 nan 8.360 nan 0.000 0.452 433 Y N 1.445 121.769 120.300 0.039 0.000 2.097 433 Y HA -0.236 4.313 4.550 -0.001 0.000 0.282 433 Y C 1.963 177.926 175.900 0.106 0.000 1.152 433 Y CA 1.570 59.705 58.100 0.058 0.000 1.136 433 Y CB -0.337 38.137 38.460 0.023 0.000 0.975 433 Y HN -0.056 nan 8.280 nan 0.000 0.498 434 L N 0.077 121.329 121.223 0.049 0.000 2.046 434 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 434 L C 2.500 179.440 176.870 0.116 0.000 1.077 434 L CA 1.672 56.523 54.840 0.017 0.000 0.747 434 L CB -0.567 41.477 42.059 -0.025 0.000 0.896 434 L HN 0.162 nan 8.230 nan 0.000 0.432 435 K N -0.128 120.390 120.400 0.198 0.000 2.097 435 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 435 K C 1.818 178.453 176.600 0.058 0.000 1.049 435 K CA 1.135 57.536 56.287 0.190 0.000 0.933 435 K CB -0.203 32.431 32.500 0.224 0.000 0.717 435 K HN 0.283 nan 8.250 nan 0.000 0.442 436 N N 0.911 119.602 118.700 -0.015 0.000 2.364 436 N HA -0.113 4.627 4.740 -0.001 0.000 0.183 436 N C 1.176 176.610 175.510 -0.127 0.000 1.022 436 N CA 0.929 53.939 53.050 -0.067 0.000 0.883 436 N CB 0.089 38.526 38.487 -0.084 0.000 0.965 436 N HN 0.195 nan 8.380 nan 0.000 0.438 437 Q N -0.618 119.074 119.800 -0.181 0.000 2.280 437 Q HA 0.246 4.585 4.340 -0.001 0.000 0.201 437 Q C 0.813 176.716 176.000 -0.162 0.000 0.890 437 Q CA 0.053 55.755 55.803 -0.169 0.000 0.947 437 Q CB 0.189 28.823 28.738 -0.173 0.000 1.081 437 Q HN 0.364 nan 8.270 nan 0.000 0.502 438 G N 0.492 109.234 108.800 -0.097 0.000 2.136 438 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.242 438 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.242 438 G C -0.287 174.514 174.900 -0.166 0.000 0.989 438 G CA -0.158 44.870 45.100 -0.120 0.000 0.682 438 G HN 0.311 nan 8.290 nan 0.000 0.522 439 Y N 0.812 121.037 120.300 -0.126 0.000 2.336 439 Y HA 0.506 5.056 4.550 -0.001 0.000 0.331 439 Y C 1.332 177.134 175.900 -0.163 0.000 1.211 439 Y CA 0.653 58.633 58.100 -0.200 0.000 1.346 439 Y CB 1.143 39.380 38.460 -0.372 0.000 1.271 439 Y HN 0.063 nan 8.280 nan 0.000 0.538 440 T N 4.317 118.880 114.554 0.015 0.000 2.794 440 T HA 0.394 4.744 4.350 -0.001 0.000 0.280 440 T C -0.874 173.811 174.700 -0.024 0.000 0.987 440 T CA -0.594 61.540 62.100 0.057 0.000 0.993 440 T CB 0.118 69.015 68.868 0.049 0.000 0.939 440 T HN 0.192 nan 8.240 nan 0.000 0.449 441 F N 3.013 123.012 119.950 0.081 0.000 2.396 441 F HA 0.539 5.065 4.527 -0.001 0.000 0.343 441 F C 0.627 176.458 175.800 0.052 0.000 1.104 441 F CA -0.509 57.526 58.000 0.058 0.000 1.161 441 F CB 0.993 40.027 39.000 0.058 0.000 1.146 441 F HN 0.297 nan 8.300 nan 0.000 0.522 442 V N -0.732 119.290 119.914 0.180 0.000 3.102 442 V HA 0.780 4.899 4.120 -0.001 0.000 0.312 442 V C -0.213 175.943 176.094 0.104 0.000 1.135 442 V CA -0.956 61.414 62.300 0.117 0.000 1.022 442 V CB 1.326 33.183 31.823 0.057 0.000 1.056 442 V HN 0.778 nan 8.190 nan 0.000 0.436 443 T N -0.355 114.245 114.554 0.078 0.000 2.847 443 T HA 0.442 4.792 4.350 -0.001 0.000 0.279 443 T C 1.113 175.830 174.700 0.027 0.000 0.984 443 T CA -0.505 61.631 62.100 0.060 0.000 0.988 443 T CB 0.886 69.784 68.868 0.050 0.000 1.040 443 T HN 0.549 nan 8.240 nan 0.000 0.528 444 I N 1.097 121.675 120.570 0.013 0.000 2.226 444 I HA -0.005 4.164 4.170 -0.001 0.000 0.245 444 I C -0.636 175.462 176.117 -0.031 0.000 1.100 444 I CA 0.675 61.979 61.300 0.006 0.000 1.374 444 I CB -2.485 35.544 38.000 0.047 0.000 1.057 444 I HN 0.535 nan 8.210 nan 0.000 0.413 445 P HA -0.143 nan 4.420 nan 0.000 0.217 445 P C 1.544 178.823 177.300 -0.035 0.000 1.150 445 P CA 1.370 64.441 63.100 -0.048 0.000 0.832 445 P CB 0.014 31.691 31.700 -0.038 0.000 0.787 446 E N -1.004 119.187 120.200 -0.014 0.000 2.110 446 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 446 E C 1.983 178.577 176.600 -0.009 0.000 0.988 446 E CA 1.072 57.470 56.400 -0.004 0.000 0.804 446 E CB -0.500 29.209 29.700 0.014 0.000 0.745 446 E HN 0.243 nan 8.360 nan 0.000 0.458 447 M N 0.349 119.942 119.600 -0.012 0.000 2.099 447 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 447 M C 1.687 177.969 176.300 -0.030 0.000 1.067 447 M CA 1.614 56.906 55.300 -0.014 0.000 1.124 447 M CB 0.187 32.783 32.600 -0.007 0.000 1.353 447 M HN 0.065 nan 8.290 nan 0.000 0.410 448 L N 0.272 121.456 121.223 -0.066 0.000 2.463 448 L HA 0.051 4.391 4.340 -0.001 0.000 0.219 448 L C 1.188 178.010 176.870 -0.080 0.000 1.088 448 L CA 0.435 55.213 54.840 -0.103 0.000 0.849 448 L CB -0.971 40.930 42.059 -0.262 0.000 1.012 448 L HN 0.498 nan 8.230 nan 0.000 0.468 449 N N 0.694 119.355 118.700 -0.064 0.000 1.141 449 N HA -0.463 4.277 4.740 -0.001 0.000 0.146 449 N C 1.250 176.740 175.510 -0.033 0.000 0.300 449 N CA 2.992 56.018 53.050 -0.041 0.000 1.056 449 N CB -1.590 36.886 38.487 -0.019 0.000 1.550 449 N HN 0.275 nan 8.380 nan 0.000 0.439 450 T N -3.794 110.755 114.554 -0.008 0.000 3.025 450 T HA 0.017 4.367 4.350 -0.001 0.000 0.270 450 T C 1.507 176.223 174.700 0.026 0.000 1.126 450 T CA 1.381 63.487 62.100 0.009 0.000 1.105 450 T CB -0.349 68.531 68.868 0.021 0.000 0.884 450 T HN 0.488 nan 8.240 nan 0.000 0.522 451 R N 0.297 120.813 120.500 0.026 0.000 2.200 451 R HA 0.335 4.675 4.340 -0.001 0.000 0.208 451 R C 0.547 176.915 176.300 0.114 0.000 1.033 451 R CA -0.019 56.137 56.100 0.094 0.000 1.000 451 R CB -0.295 30.089 30.300 0.140 0.000 0.906 451 R HN 0.369 nan 8.270 nan 0.000 0.462 452 L N 2.804 123.998 121.223 -0.048 0.000 2.562 452 L HA 0.009 4.348 4.340 -0.001 0.000 0.271 452 L C 0.047 176.952 176.870 0.058 0.000 1.167 452 L CA 0.719 55.500 54.840 -0.099 0.000 0.917 452 L CB 0.127 42.084 42.059 -0.170 0.000 1.187 452 L HN 0.003 nan 8.230 nan 0.000 0.482 453 K N 2.806 123.316 120.400 0.183 0.000 2.477 453 K HA 0.598 4.917 4.320 -0.001 0.000 0.255 453 K C -0.641 176.015 176.600 0.092 0.000 0.952 453 K CA -0.779 55.583 56.287 0.125 0.000 0.826 453 K CB 2.066 34.654 32.500 0.148 0.000 1.331 453 K HN 0.491 nan 8.250 nan 0.000 0.437 454 A N 1.540 124.332 122.820 -0.047 0.000 2.445 454 A HA 0.258 4.577 4.320 -0.001 0.000 0.242 454 A C 0.283 177.693 177.584 -0.289 0.000 1.075 454 A CA 0.602 52.469 52.037 -0.282 0.000 0.777 454 A CB -0.410 18.266 19.000 -0.541 0.000 1.013 454 A HN 0.956 nan 8.150 nan 0.000 0.493 455 H N -1.376 117.848 119.070 0.258 0.000 4.515 455 H HA -0.114 4.442 4.556 -0.001 0.000 0.114 455 H C 0.098 175.549 175.328 0.206 0.000 0.658 455 H CA 1.389 57.587 56.048 0.251 0.000 1.231 455 H CB -1.477 28.351 29.762 0.109 0.000 0.647 455 H HN 0.788 nan 8.280 nan 0.000 0.590 456 E N 1.732 122.084 120.200 0.253 0.000 2.390 456 E HA 0.408 4.757 4.350 -0.001 0.000 0.261 456 E C 0.807 177.402 176.600 -0.009 0.000 1.076 456 E CA -0.377 56.045 56.400 0.037 0.000 0.905 456 E CB 1.113 30.744 29.700 -0.114 0.000 0.984 456 E HN 0.235 nan 8.360 nan 0.000 0.427 457 L N 2.467 123.527 121.223 -0.273 0.000 2.322 457 L HA 0.352 4.692 4.340 -0.001 0.000 0.279 457 L C -0.994 175.545 176.870 -0.552 0.000 1.036 457 L CA -0.677 54.022 54.840 -0.236 0.000 0.807 457 L CB 0.642 42.603 42.059 -0.164 0.000 1.226 457 L HN 0.443 nan 8.230 nan 0.000 0.433 458 Y N 1.755 121.970 120.300 -0.141 0.000 2.386 458 Y HA 0.259 4.809 4.550 -0.000 0.000 0.334 458 Y C -0.429 175.332 175.900 -0.231 0.000 1.002 458 Y CA -0.649 57.404 58.100 -0.078 0.000 1.068 458 Y CB 1.263 39.710 38.460 -0.021 0.000 1.203 458 Y HN 0.364 nan 8.280 nan 0.000 0.443 459 Y N 0.161 120.492 120.300 0.052 0.000 2.507 459 Y HA 0.205 4.755 4.550 -0.001 0.000 0.263 459 Y C 0.986 176.901 175.900 0.025 0.000 1.093 459 Y CA 0.465 58.546 58.100 -0.032 0.000 1.285 459 Y CB 0.841 39.233 38.460 -0.114 0.000 1.115 459 Y HN 0.561 nan 8.280 nan 0.000 0.533 460 S N -1.736 114.089 115.700 0.208 0.000 2.757 460 S HA 0.281 4.750 4.470 -0.001 0.000 0.285 460 S C 0.545 175.221 174.600 0.127 0.000 1.196 460 S CA -0.938 57.343 58.200 0.135 0.000 0.856 460 S CB 1.745 65.006 63.200 0.102 0.000 1.212 460 S HN 0.065 nan 8.310 nan 0.000 0.516 461 R N 0.392 120.936 120.500 0.074 0.000 2.105 461 R HA -0.101 4.239 4.340 -0.001 0.000 0.239 461 R C 0.191 176.541 176.300 0.082 0.000 1.135 461 R CA 2.322 58.457 56.100 0.057 0.000 0.967 461 R CB -0.487 29.820 30.300 0.011 0.000 0.861 461 R HN 0.737 nan 8.270 nan 0.000 0.442 462 D N -0.877 119.564 120.400 0.068 0.000 2.407 462 D HA 0.083 4.722 4.640 -0.001 0.000 0.208 462 D C -0.029 176.317 176.300 0.077 0.000 1.083 462 D CA 0.238 54.279 54.000 0.068 0.000 0.844 462 D CB 0.616 41.434 40.800 0.030 0.000 0.967 462 D HN 0.345 nan 8.370 nan 0.000 0.506 463 E N 0.000 120.258 120.200 0.097 0.000 2.725 463 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 463 E CA 0.000 56.449 56.400 0.081 0.000 0.976 463 E CB 0.000 29.716 29.700 0.027 0.000 0.812 463 E HN 0.000 nan 8.360 nan 0.000 0.440