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 3lx6_1_A DATA FIRST_RESID 73 DATA SEQUENCE TLLPKPPEHH PHYAFRFIDL FAGIGGIRRG FESIGGQCVF TSEWNKHAVR DATA SEQUENCE TYKANHYCDP ATHHFNEDIR DITLSHQEGV SDEAAAEHIR QHIPEHDVLL DATA SEQUENCE AGFPCQPFSL AXXXXXXXXX XXXXXACDTQ GTLFFDVVRI IDARRPAXFV DATA SEQUENCE LENVKNLKSH DKGKTFRIIX QTLDELGYDV ADAEDNGPDD PKIIDGKHFL DATA SEQUENCE PQHRERIVLV GFRRDLNLKA DFTLRDISEC FPAQRVTLAQ LLDPXVEAKY DATA SEQUENCE ILTPVLWKYL YRYAKKXXXX XXXXXYGXVY PNNPQSVTRT LSARYYKDGA DATA SEQUENCE EILIDRGWDX ATGEKDFDDP LNQQHRPRRL TPRECARLXG FEAPGEAKFR DATA SEQUENCE IPVSDTQAYR QFGNSVVVPV FAAVAKLLEP KIKQAVALRQ E 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 73 T HA 0.000 nan 4.350 nan 0.000 0.228 73 T C 0.000 174.691 174.700 -0.016 0.000 1.109 73 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 73 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 74 L N 0.124 121.334 121.223 -0.021 0.000 2.627 74 L HA 0.330 4.737 4.340 0.111 0.000 0.232 74 L C 0.103 176.952 176.870 -0.034 0.000 1.150 74 L CA -0.141 54.681 54.840 -0.030 0.000 0.917 74 L CB -0.577 41.459 42.059 -0.037 0.000 1.104 74 L HN 0.364 nan 8.230 nan 0.000 0.445 75 L N 1.650 122.861 121.223 -0.020 0.000 2.456 75 L HA 0.141 4.547 4.340 0.111 0.000 0.272 75 L C -1.554 175.318 176.870 0.003 0.000 1.189 75 L CA -1.070 53.765 54.840 -0.009 0.000 0.846 75 L CB -0.311 41.754 42.059 0.010 0.000 1.111 75 L HN -0.084 nan 8.230 nan 0.000 0.475 76 P HA 0.102 nan 4.420 nan 0.000 0.269 76 P C -1.007 176.368 177.300 0.124 0.000 1.215 76 P CA -0.331 62.789 63.100 0.033 0.000 0.780 76 P CB 0.687 32.399 31.700 0.021 0.000 0.898 77 K N 1.785 122.203 120.400 0.029 0.000 2.318 77 K HA 0.510 4.897 4.320 0.111 0.000 0.249 77 K C -2.390 174.000 176.600 -0.350 0.000 0.942 77 K CA -2.286 53.926 56.287 -0.124 0.000 0.808 77 K CB 1.342 33.775 32.500 -0.111 0.000 1.189 77 K HN 0.318 nan 8.250 nan 0.000 0.428 78 P HA 0.179 nan 4.420 nan 0.000 0.274 78 P C -2.558 174.496 177.300 -0.410 0.000 1.231 78 P CA -1.111 61.426 63.100 -0.938 0.000 0.790 78 P CB -0.155 30.691 31.700 -1.424 0.000 0.951 79 P HA 0.137 nan 4.420 nan 0.000 0.273 79 P C 0.771 177.889 177.300 -0.302 0.000 1.250 79 P CA -0.076 62.883 63.100 -0.234 0.000 0.793 79 P CB 0.991 32.554 31.700 -0.229 0.000 1.011 80 E N -0.304 119.800 120.200 -0.160 0.000 2.077 80 E HA -0.204 4.213 4.350 0.111 0.000 0.193 80 E C 1.726 178.274 176.600 -0.086 0.000 0.989 80 E CA 1.091 57.447 56.400 -0.074 0.000 0.800 80 E CB -0.323 29.395 29.700 0.029 0.000 0.746 80 E HN 0.624 nan 8.360 nan 0.000 0.452 81 H N -0.580 118.456 119.070 -0.057 0.000 2.555 81 H HA 0.010 4.631 4.556 0.109 0.000 0.269 81 H C 0.763 175.954 175.328 -0.229 0.000 0.988 81 H CA 0.265 56.252 56.048 -0.103 0.000 1.178 81 H CB -0.714 28.986 29.762 -0.104 0.000 1.373 81 H HN 0.148 nan 8.280 nan 0.000 0.588 82 H N 3.845 122.509 119.070 -0.677 0.000 3.140 82 H HA -0.020 4.599 4.556 0.106 0.000 0.316 82 H C -1.605 173.510 175.328 -0.355 0.000 0.986 82 H CA -0.551 55.169 56.048 -0.548 0.000 1.397 82 H CB 1.222 30.763 29.762 -0.369 0.000 1.377 82 H HN 0.286 nan 8.280 nan 0.000 0.585 83 P HA 0.159 nan 4.420 nan 0.000 0.262 83 P C -0.801 176.041 177.300 -0.762 0.000 1.651 83 P CA -0.031 62.372 63.100 -1.162 0.000 1.119 83 P CB 0.226 31.322 31.700 -1.006 0.000 1.552 84 H N 0.273 119.087 119.070 -0.427 0.000 2.539 84 H HA 0.362 4.985 4.556 0.112 0.000 0.332 84 H C -0.620 174.534 175.328 -0.290 0.000 1.031 84 H CA -0.384 55.542 56.048 -0.203 0.000 1.206 84 H CB 0.862 30.564 29.762 -0.100 0.000 1.446 84 H HN 0.025 nan 8.280 nan 0.000 0.496 85 Y N -0.251 120.184 120.300 0.225 0.000 2.549 85 Y HA 0.407 5.031 4.550 0.123 0.000 0.339 85 Y C 1.086 177.056 175.900 0.117 0.000 1.053 85 Y CA -0.738 57.468 58.100 0.177 0.000 1.105 85 Y CB 1.751 40.271 38.460 0.101 0.000 1.258 85 Y HN 0.678 nan 8.280 nan 0.000 0.478 86 A N 1.747 124.697 122.820 0.217 0.000 2.030 86 A HA 0.270 4.656 4.320 0.111 0.000 0.215 86 A C -0.174 177.652 177.584 0.404 0.000 1.164 86 A CA 1.007 53.200 52.037 0.260 0.000 0.697 86 A CB -0.301 18.879 19.000 0.300 0.000 0.827 86 A HN 0.684 nan 8.150 nan 0.000 0.457 87 F N -3.451 116.662 119.950 0.271 0.000 2.858 87 F HA 0.721 5.315 4.527 0.111 0.000 0.319 87 F C -1.050 174.913 175.800 0.271 0.000 1.166 87 F CA -1.680 56.466 58.000 0.242 0.000 0.899 87 F CB 0.762 39.901 39.000 0.232 0.000 1.332 87 F HN -0.161 nan 8.300 nan 0.000 0.461 88 R N 1.121 121.879 120.500 0.431 0.000 2.637 88 R HA 0.787 5.194 4.340 0.111 0.000 0.291 88 R C -1.619 174.976 176.300 0.492 0.000 0.963 88 R CA -0.743 55.498 56.100 0.235 0.000 0.901 88 R CB 2.115 32.498 30.300 0.138 0.000 1.160 88 R HN 0.719 nan 8.270 nan 0.000 0.457 89 F N 0.579 120.631 119.950 0.170 0.000 2.643 89 F HA 0.696 5.304 4.527 0.133 0.000 0.314 89 F C -0.829 174.954 175.800 -0.028 0.000 1.096 89 F CA -1.567 56.527 58.000 0.156 0.000 0.953 89 F CB 1.179 40.303 39.000 0.207 0.000 1.345 89 F HN 0.459 nan 8.300 nan 0.000 0.468 90 I N -0.614 119.956 120.570 0.001 0.000 2.910 90 I HA 0.741 4.978 4.170 0.111 0.000 0.310 90 I C -1.564 174.592 176.117 0.065 0.000 1.043 90 I CA -0.642 60.576 61.300 -0.137 0.000 1.053 90 I CB 2.258 40.039 38.000 -0.365 0.000 1.242 90 I HN 0.638 nan 8.210 nan 0.000 0.452 91 D N 4.030 124.429 120.400 -0.001 0.000 2.378 91 D HA 0.440 5.146 4.640 0.111 0.000 0.265 91 D C -1.049 175.198 176.300 -0.088 0.000 1.229 91 D CA -0.199 53.820 54.000 0.032 0.000 0.914 91 D CB 0.772 41.611 40.800 0.065 0.000 1.140 91 D HN 0.521 nan 8.370 nan 0.000 0.516 92 L N 2.720 123.895 121.223 -0.079 0.000 2.334 92 L HA 0.386 4.793 4.340 0.111 0.000 0.277 92 L C 0.357 177.148 176.870 -0.131 0.000 1.075 92 L CA -0.897 53.802 54.840 -0.235 0.000 0.804 92 L CB 0.446 42.339 42.059 -0.277 0.000 1.174 92 L HN 0.317 nan 8.230 nan 0.000 0.438 93 F N 0.795 120.773 119.950 0.047 0.000 3.067 93 F HA -0.292 4.308 4.527 0.122 0.000 0.279 93 F C 1.528 177.273 175.800 -0.093 0.000 0.945 93 F CA 0.608 58.622 58.000 0.024 0.000 0.948 93 F CB -1.939 37.190 39.000 0.215 0.000 0.898 93 F HN 0.619 nan 8.300 nan 0.000 0.746 94 A N -0.015 122.770 122.820 -0.057 0.000 2.070 94 A HA 0.268 4.655 4.320 0.111 0.000 0.220 94 A C 2.460 180.057 177.584 0.021 0.000 1.159 94 A CA 1.877 53.901 52.037 -0.022 0.000 0.656 94 A CB -0.931 17.982 19.000 -0.145 0.000 0.800 94 A HN 1.854 nan 8.150 nan 0.000 0.453 95 G N 0.180 108.913 108.800 -0.111 0.000 2.629 95 G HA2 -0.395 3.632 3.960 0.111 0.000 0.313 95 G HA3 -0.395 3.632 3.960 0.111 0.000 0.313 95 G C 0.828 175.772 174.900 0.074 0.000 1.217 95 G CA 1.197 46.241 45.100 -0.092 0.000 0.994 95 G HN 1.474 nan 8.290 nan 0.000 0.549 96 I N -1.296 119.371 120.570 0.160 0.000 3.914 96 I HA 0.610 4.847 4.170 0.111 0.000 0.333 96 I C 1.347 177.749 176.117 0.474 0.000 1.449 96 I CA 0.733 62.188 61.300 0.258 0.000 1.135 96 I CB 0.205 38.184 38.000 -0.036 0.000 1.073 96 I HN 2.115 nan 8.210 nan 0.000 0.401 97 G N 0.953 110.050 108.800 0.495 0.000 2.138 97 G HA2 -0.220 3.807 3.960 0.111 0.000 0.193 97 G HA3 -0.220 3.807 3.960 0.111 0.000 0.193 97 G C 0.877 176.011 174.900 0.390 0.000 0.998 97 G CA -0.094 45.194 45.100 0.315 0.000 0.668 97 G HN 0.590 nan 8.290 nan 0.000 0.516 98 G N 0.846 109.908 108.800 0.437 0.000 2.459 98 G HA2 -0.112 3.915 3.960 0.111 0.000 0.217 98 G HA3 -0.112 3.915 3.960 0.111 0.000 0.217 98 G C 1.790 176.726 174.900 0.060 0.000 1.183 98 G CA 1.454 46.692 45.100 0.230 0.000 0.776 98 G HN 0.697 nan 8.290 nan 0.000 0.552 99 I N 0.382 120.937 120.570 -0.026 0.000 2.315 99 I HA -0.089 4.148 4.170 0.111 0.000 0.248 99 I C 2.766 178.973 176.117 0.150 0.000 1.117 99 I CA 1.189 62.432 61.300 -0.094 0.000 1.404 99 I CB -0.371 37.449 38.000 -0.300 0.000 1.071 99 I HN 0.148 nan 8.210 nan 0.000 0.419 100 R N 1.719 122.308 120.500 0.148 0.000 2.103 100 R HA -0.206 4.201 4.340 0.111 0.000 0.242 100 R C 2.408 178.837 176.300 0.215 0.000 1.142 100 R CA 1.654 57.877 56.100 0.206 0.000 0.960 100 R CB -0.201 30.214 30.300 0.193 0.000 0.858 100 R HN 0.228 nan 8.270 nan 0.000 0.439 101 R N -0.574 120.049 120.500 0.205 0.000 2.096 101 R HA -0.073 4.334 4.340 0.111 0.000 0.235 101 R C 2.376 178.750 176.300 0.123 0.000 1.127 101 R CA 1.485 57.706 56.100 0.202 0.000 0.968 101 R CB -0.527 29.880 30.300 0.178 0.000 0.861 101 R HN 0.485 nan 8.270 nan 0.000 0.440 102 G N -0.321 108.532 108.800 0.089 0.000 2.422 102 G HA2 -0.242 3.785 3.960 0.111 0.000 0.218 102 G HA3 -0.242 3.785 3.960 0.111 0.000 0.218 102 G C 1.082 175.874 174.900 -0.180 0.000 1.146 102 G CA 0.613 45.679 45.100 -0.057 0.000 0.769 102 G HN 0.222 nan 8.290 nan 0.000 0.547 103 F N 0.936 120.859 119.950 -0.045 0.000 2.335 103 F HA 0.156 4.752 4.527 0.115 0.000 0.296 103 F C 2.699 178.522 175.800 0.038 0.000 1.091 103 F CA 0.880 58.830 58.000 -0.083 0.000 1.399 103 F CB 0.082 38.755 39.000 -0.546 0.000 1.067 103 F HN 0.141 nan 8.300 nan 0.000 0.520 104 E N -0.119 120.216 120.200 0.225 0.000 2.153 104 E HA -0.187 4.230 4.350 0.111 0.000 0.194 104 E C 2.179 178.918 176.600 0.232 0.000 0.988 104 E CA 1.535 58.119 56.400 0.305 0.000 0.811 104 E CB -0.399 29.499 29.700 0.331 0.000 0.746 104 E HN 0.379 nan 8.360 nan 0.000 0.466 105 S N 1.034 116.823 115.700 0.149 0.000 2.603 105 S HA -0.040 4.497 4.470 0.111 0.000 0.229 105 S C 1.634 176.281 174.600 0.079 0.000 0.972 105 S CA 0.253 58.514 58.200 0.102 0.000 0.935 105 S CB -0.602 62.627 63.200 0.048 0.000 0.769 105 S HN 0.377 nan 8.310 nan 0.000 0.536 106 I N -3.571 117.072 120.570 0.122 0.000 3.833 106 I HA 0.673 4.909 4.170 0.111 0.000 0.328 106 I C 1.061 177.289 176.117 0.186 0.000 1.554 106 I CA -0.229 61.160 61.300 0.148 0.000 1.116 106 I CB 0.120 38.219 38.000 0.165 0.000 1.182 106 I HN 0.184 nan 8.210 nan 0.000 0.459 107 G N 0.918 109.760 108.800 0.070 0.000 2.141 107 G HA2 -0.198 3.828 3.960 0.111 0.000 0.242 107 G HA3 -0.198 3.828 3.960 0.111 0.000 0.242 107 G C 0.576 175.487 174.900 0.019 0.000 0.982 107 G CA -0.287 44.769 45.100 -0.074 0.000 0.662 107 G HN 0.886 nan 8.290 nan 0.000 0.527 108 G N -0.693 107.993 108.800 -0.191 0.000 2.491 108 G HA2 0.476 4.503 3.960 0.111 0.000 0.242 108 G HA3 0.476 4.503 3.960 0.111 0.000 0.242 108 G C 0.001 174.936 174.900 0.058 0.000 1.266 108 G CA 0.423 45.112 45.100 -0.686 0.000 0.844 108 G HN 0.613 nan 8.290 nan 0.000 0.571 109 Q N 0.745 120.397 119.800 -0.247 0.000 2.347 109 Q HA 0.312 4.719 4.340 0.111 0.000 0.262 109 Q C -0.417 175.061 176.000 -0.869 0.000 0.980 109 Q CA -0.810 54.648 55.803 -0.576 0.000 0.867 109 Q CB 1.110 29.376 28.738 -0.787 0.000 1.242 109 Q HN 0.558 nan 8.270 nan 0.000 0.453 110 C N 4.973 123.644 119.300 -1.049 0.000 2.624 110 C HA 0.200 4.727 4.460 0.111 0.000 0.397 110 C C 1.525 176.242 174.990 -0.454 0.000 1.331 110 C CA -0.081 58.271 59.018 -1.110 0.000 1.716 110 C CB -0.842 26.503 27.740 -0.657 0.000 2.452 110 C HN 0.805 nan 8.230 nan 0.000 0.586 111 V N 3.910 123.577 119.914 -0.412 0.000 3.643 111 V HA 0.452 4.639 4.120 0.111 0.000 0.280 111 V C 0.010 175.851 176.094 -0.422 0.000 1.351 111 V CA 0.190 62.322 62.300 -0.280 0.000 1.073 111 V CB -0.565 31.138 31.823 -0.200 0.000 0.863 111 V HN 0.709 nan 8.190 nan 0.000 0.436 112 F N 0.077 119.640 119.950 -0.645 0.000 2.650 112 F HA 0.738 5.311 4.527 0.077 0.000 0.310 112 F C -0.969 174.458 175.800 -0.620 0.000 1.112 112 F CA -0.115 57.375 58.000 -0.850 0.000 0.986 112 F CB 1.969 40.570 39.000 -0.665 0.000 1.285 112 F HN -0.128 nan 8.300 nan 0.000 0.440 113 T N 3.406 117.075 114.554 -1.475 0.000 2.886 113 T HA 0.548 4.965 4.350 0.111 0.000 0.292 113 T C -1.460 172.590 174.700 -1.084 0.000 1.012 113 T CA -0.760 60.756 62.100 -0.975 0.000 0.982 113 T CB 1.669 70.103 68.868 -0.723 0.000 1.018 113 T HN 0.575 nan 8.240 nan 0.000 0.451 114 S N 2.036 117.340 115.700 -0.661 0.000 2.561 114 S HA 0.697 5.233 4.470 0.111 0.000 0.303 114 S C -1.548 172.876 174.600 -0.293 0.000 1.110 114 S CA -0.506 57.434 58.200 -0.433 0.000 1.034 114 S CB 1.095 64.118 63.200 -0.295 0.000 1.010 114 S HN 0.705 nan 8.310 nan 0.000 0.482 115 E N 3.594 123.681 120.200 -0.189 0.000 2.397 115 E HA 0.324 4.741 4.350 0.111 0.000 0.293 115 E C -0.375 176.162 176.600 -0.105 0.000 0.930 115 E CA -0.617 55.651 56.400 -0.220 0.000 0.793 115 E CB 0.138 29.633 29.700 -0.342 0.000 1.259 115 E HN 0.683 nan 8.360 nan 0.000 0.406 116 W N 3.820 125.128 121.300 0.013 0.000 2.576 116 W HA 0.325 5.050 4.660 0.108 0.000 0.270 116 W C 0.408 176.907 176.519 -0.033 0.000 1.255 116 W CA -0.041 57.306 57.345 0.003 0.000 1.314 116 W CB 0.120 29.610 29.460 0.050 0.000 1.101 116 W HN 0.367 nan 8.180 nan 0.000 0.595 117 N N 2.383 120.825 118.700 -0.429 0.000 2.408 117 N HA 0.051 4.857 4.740 0.111 0.000 0.257 117 N C 0.647 176.030 175.510 -0.211 0.000 1.064 117 N CA 0.186 53.088 53.050 -0.247 0.000 0.952 117 N CB 1.059 39.331 38.487 -0.359 0.000 1.093 117 N HN 0.203 nan 8.380 nan 0.000 0.490 118 K N 2.178 122.453 120.400 -0.208 0.000 2.148 118 K HA -0.081 4.306 4.320 0.111 0.000 0.204 118 K C 1.209 177.667 176.600 -0.236 0.000 1.050 118 K CA 0.996 57.132 56.287 -0.251 0.000 0.942 118 K CB 0.080 32.407 32.500 -0.289 0.000 0.724 118 K HN 0.563 nan 8.250 nan 0.000 0.446 119 H N -0.025 118.986 119.070 -0.098 0.000 2.389 119 H HA 0.002 4.625 4.556 0.112 0.000 0.299 119 H C 2.050 177.304 175.328 -0.123 0.000 1.081 119 H CA 1.366 57.352 56.048 -0.104 0.000 1.345 119 H CB -0.260 29.445 29.762 -0.094 0.000 1.393 119 H HN 0.231 nan 8.280 nan 0.000 0.520 120 A N 0.755 123.549 122.820 -0.045 0.000 1.902 120 A HA -0.107 4.280 4.320 0.111 0.000 0.217 120 A C 2.841 180.389 177.584 -0.060 0.000 1.181 120 A CA 1.538 53.522 52.037 -0.089 0.000 0.623 120 A CB -0.893 18.004 19.000 -0.172 0.000 0.818 120 A HN 0.208 nan 8.150 nan 0.000 0.443 121 V N 0.044 119.883 119.914 -0.125 0.000 2.287 121 V HA -0.302 3.885 4.120 0.111 0.000 0.248 121 V C 2.652 178.690 176.094 -0.094 0.000 1.053 121 V CA 2.368 64.574 62.300 -0.156 0.000 1.027 121 V CB -0.796 30.863 31.823 -0.273 0.000 0.646 121 V HN 0.583 nan 8.190 nan 0.000 0.447 122 R N -0.367 120.078 120.500 -0.092 0.000 2.094 122 R HA -0.202 4.204 4.340 0.111 0.000 0.239 122 R C 2.400 178.673 176.300 -0.046 0.000 1.137 122 R CA 2.309 58.369 56.100 -0.067 0.000 0.943 122 R CB -0.614 29.666 30.300 -0.032 0.000 0.850 122 R HN 0.558 nan 8.270 nan 0.000 0.433 123 T N -0.151 114.380 114.554 -0.039 0.000 2.746 123 T HA -0.194 4.222 4.350 0.111 0.000 0.267 123 T C 1.411 176.105 174.700 -0.010 0.000 1.039 123 T CA 1.502 63.554 62.100 -0.080 0.000 1.142 123 T CB -0.449 68.364 68.868 -0.093 0.000 0.866 123 T HN 0.389 nan 8.240 nan 0.000 0.444 124 Y N 1.980 122.273 120.300 -0.011 0.000 2.128 124 Y HA -0.189 4.426 4.550 0.108 0.000 0.284 124 Y C 2.309 178.303 175.900 0.155 0.000 1.154 124 Y CA 1.510 59.703 58.100 0.154 0.000 1.149 124 Y CB -0.055 38.480 38.460 0.125 0.000 0.976 124 Y HN 0.073 nan 8.280 nan 0.000 0.505 125 K N -0.259 120.301 120.400 0.267 0.000 2.148 125 K HA -0.077 4.310 4.320 0.111 0.000 0.204 125 K C 2.169 178.768 176.600 -0.000 0.000 1.050 125 K CA 0.892 57.269 56.287 0.150 0.000 0.942 125 K CB -0.267 32.243 32.500 0.016 0.000 0.724 125 K HN 0.381 nan 8.250 nan 0.000 0.446 126 A N 1.341 124.117 122.820 -0.073 0.000 2.121 126 A HA -0.082 4.305 4.320 0.111 0.000 0.218 126 A C 1.457 178.906 177.584 -0.225 0.000 1.154 126 A CA 1.150 53.101 52.037 -0.143 0.000 0.679 126 A CB -0.092 18.802 19.000 -0.176 0.000 0.795 126 A HN 0.233 nan 8.150 nan 0.000 0.458 127 N N -1.380 117.149 118.700 -0.285 0.000 2.181 127 N HA 0.103 4.910 4.740 0.111 0.000 0.207 127 N C -0.790 174.359 175.510 -0.602 0.000 1.182 127 N CA 0.205 52.961 53.050 -0.489 0.000 0.893 127 N CB 0.425 38.469 38.487 -0.738 0.000 1.032 127 N HN 0.617 nan 8.380 nan 0.000 0.513 128 H N -1.099 117.876 119.070 -0.158 0.000 2.717 128 H HA 0.219 4.843 4.556 0.113 0.000 0.366 128 H C -1.283 174.006 175.328 -0.065 0.000 1.132 128 H CA -0.611 55.354 56.048 -0.139 0.000 1.180 128 H CB 1.472 31.009 29.762 -0.375 0.000 1.678 128 H HN -0.013 nan 8.280 nan 0.000 0.537 129 Y N 2.187 122.478 120.300 -0.016 0.000 2.436 129 Y HA 0.290 4.909 4.550 0.114 0.000 0.343 129 Y C -0.715 175.112 175.900 -0.121 0.000 1.008 129 Y CA -0.583 57.478 58.100 -0.064 0.000 1.241 129 Y CB 0.338 38.748 38.460 -0.083 0.000 1.153 129 Y HN 0.643 nan 8.280 nan 0.000 0.521 130 C N 6.663 125.587 119.300 -0.627 0.000 2.521 130 C HA 0.178 4.705 4.460 0.111 0.000 0.291 130 C C -0.535 174.123 174.990 -0.554 0.000 1.074 130 C CA -1.139 57.520 59.018 -0.598 0.000 1.495 130 C CB -0.686 26.832 27.740 -0.369 0.000 1.862 130 C HN 0.744 nan 8.230 nan 0.000 0.418 131 D N 4.290 124.367 120.400 -0.538 0.000 2.325 131 D HA 0.178 4.885 4.640 0.111 0.000 0.251 131 D C -1.007 175.255 176.300 -0.064 0.000 1.196 131 D CA -1.827 51.997 54.000 -0.294 0.000 0.866 131 D CB 1.390 42.146 40.800 -0.073 0.000 1.101 131 D HN 0.243 nan 8.370 nan 0.000 0.476 132 P HA -0.075 nan 4.420 nan 0.000 0.225 132 P C 0.828 178.163 177.300 0.057 0.000 1.148 132 P CA 0.582 63.718 63.100 0.060 0.000 0.779 132 P CB 0.158 31.890 31.700 0.053 0.000 0.780 133 A N -0.009 122.837 122.820 0.044 0.000 2.119 133 A HA -0.023 4.363 4.320 0.111 0.000 0.217 133 A C 1.785 179.401 177.584 0.053 0.000 1.153 133 A CA 1.887 53.952 52.037 0.048 0.000 0.692 133 A CB -1.117 17.914 19.000 0.052 0.000 0.799 133 A HN 0.370 nan 8.150 nan 0.000 0.458 134 T N -4.800 109.786 114.554 0.054 0.000 3.144 134 T HA 0.277 4.694 4.350 0.111 0.000 0.290 134 T C -0.076 174.634 174.700 0.016 0.000 0.966 134 T CA -0.001 62.119 62.100 0.033 0.000 0.907 134 T CB -0.166 68.714 68.868 0.020 0.000 1.152 134 T HN 0.463 nan 8.240 nan 0.000 0.532 135 H N 1.392 120.412 119.070 -0.085 0.000 2.974 135 H HA 0.467 5.100 4.556 0.130 0.000 0.366 135 H C -1.582 173.670 175.328 -0.127 0.000 1.155 135 H CA -0.400 55.518 56.048 -0.217 0.000 1.186 135 H CB 2.099 31.674 29.762 -0.311 0.000 1.799 135 H HN 0.542 nan 8.280 nan 0.000 0.541 136 H N 2.238 120.790 119.070 -0.864 0.000 2.990 136 H HA 0.368 4.886 4.556 -0.063 0.000 0.343 136 H C -1.712 173.026 175.328 -0.983 0.000 1.270 136 H CA -0.785 54.902 56.048 -0.602 0.000 1.118 136 H CB 1.374 31.043 29.762 -0.156 0.000 1.861 136 H HN 0.232 nan 8.280 nan 0.000 0.544 137 F N 0.787 120.601 119.950 -0.227 0.000 2.492 137 F HA 0.344 4.947 4.527 0.127 0.000 0.327 137 F C 0.592 176.255 175.800 -0.230 0.000 1.079 137 F CA -0.638 57.145 58.000 -0.363 0.000 0.967 137 F CB 1.941 40.832 39.000 -0.180 0.000 1.169 137 F HN 0.595 nan 8.300 nan 0.000 0.472 138 N N 1.556 120.171 118.700 -0.142 0.000 2.225 138 N HA 0.245 5.052 4.740 0.111 0.000 0.298 138 N C -0.391 175.112 175.510 -0.011 0.000 1.076 138 N CA -0.354 52.700 53.050 0.006 0.000 0.792 138 N CB 2.107 40.669 38.487 0.124 0.000 1.498 138 N HN 0.767 nan 8.380 nan 0.000 0.474 139 E N 0.535 120.757 120.200 0.037 0.000 2.079 139 E HA -0.023 4.393 4.350 0.111 0.000 0.191 139 E C -0.582 176.091 176.600 0.122 0.000 0.961 139 E CA 0.542 56.977 56.400 0.058 0.000 0.823 139 E CB 0.249 29.978 29.700 0.048 0.000 0.789 139 E HN 0.509 nan 8.360 nan 0.000 0.459 140 D N 0.309 120.770 120.400 0.102 0.000 2.440 140 D HA 0.080 4.787 4.640 0.111 0.000 0.239 140 D C 0.335 176.673 176.300 0.062 0.000 1.084 140 D CA -0.365 53.699 54.000 0.105 0.000 0.843 140 D CB 1.478 42.332 40.800 0.090 0.000 1.097 140 D HN -0.101 nan 8.370 nan 0.000 0.531 141 I N 4.306 124.915 120.570 0.064 0.000 2.454 141 I HA -0.112 4.124 4.170 0.111 0.000 0.254 141 I C 1.993 178.080 176.117 -0.050 0.000 1.156 141 I CA 1.205 62.512 61.300 0.011 0.000 1.433 141 I CB -0.032 37.959 38.000 -0.015 0.000 1.082 141 I HN 0.391 nan 8.210 nan 0.000 0.432 142 R N 0.114 120.549 120.500 -0.107 0.000 2.148 142 R HA -0.125 4.282 4.340 0.111 0.000 0.227 142 R C 1.534 177.702 176.300 -0.221 0.000 1.103 142 R CA 1.257 57.168 56.100 -0.315 0.000 0.983 142 R CB -0.408 29.444 30.300 -0.747 0.000 0.874 142 R HN 0.372 nan 8.270 nan 0.000 0.451 143 D N 0.356 120.729 120.400 -0.044 0.000 2.310 143 D HA -0.088 4.619 4.640 0.111 0.000 0.212 143 D C 1.609 177.903 176.300 -0.010 0.000 0.965 143 D CA 1.041 55.071 54.000 0.050 0.000 0.879 143 D CB 0.177 41.010 40.800 0.056 0.000 0.921 143 D HN 0.317 nan 8.370 nan 0.000 0.510 144 I N 0.109 120.631 120.570 -0.081 0.000 2.947 144 I HA -0.121 4.116 4.170 0.111 0.000 0.263 144 I C 2.328 178.468 176.117 0.038 0.000 1.130 144 I CA 0.896 62.120 61.300 -0.128 0.000 1.448 144 I CB 0.056 37.927 38.000 -0.216 0.000 1.222 144 I HN -0.046 nan 8.210 nan 0.000 0.453 145 T N -1.201 113.324 114.554 -0.048 0.000 3.067 145 T HA 0.119 4.536 4.350 0.111 0.000 0.261 145 T C 1.218 175.891 174.700 -0.045 0.000 1.110 145 T CA 0.005 62.071 62.100 -0.056 0.000 1.113 145 T CB -0.165 68.634 68.868 -0.115 0.000 0.917 145 T HN 0.265 nan 8.240 nan 0.000 0.499 146 L N 1.337 122.525 121.223 -0.059 0.000 4.001 146 L HA -0.254 4.153 4.340 0.111 0.000 0.413 146 L C 1.875 178.798 176.870 0.089 0.000 1.185 146 L CA 0.376 55.220 54.840 0.007 0.000 0.963 146 L CB -2.841 39.159 42.059 -0.097 0.000 1.976 146 L HN 0.615 nan 8.230 nan 0.000 0.939 147 S N -0.748 114.975 115.700 0.038 0.000 2.442 147 S HA -0.145 4.392 4.470 0.111 0.000 0.236 147 S C 1.433 176.117 174.600 0.140 0.000 1.007 147 S CA 1.250 59.553 58.200 0.173 0.000 0.965 147 S CB -0.376 62.999 63.200 0.291 0.000 0.773 147 S HN 0.785 nan 8.310 nan 0.000 0.504 148 H N 0.117 119.212 119.070 0.041 0.000 2.524 148 H HA 0.474 5.096 4.556 0.111 0.000 0.280 148 H C 0.237 175.561 175.328 -0.007 0.000 1.018 148 H CA -0.660 55.393 56.048 0.008 0.000 1.165 148 H CB -0.765 29.000 29.762 0.005 0.000 1.411 148 H HN 0.453 nan 8.280 nan 0.000 0.569 149 Q N 1.037 120.978 119.800 0.234 0.000 2.333 149 Q HA 0.438 4.844 4.340 0.111 0.000 0.268 149 Q C -0.489 175.535 176.000 0.039 0.000 1.007 149 Q CA -0.312 55.533 55.803 0.069 0.000 0.810 149 Q CB 1.564 30.327 28.738 0.042 0.000 1.264 149 Q HN 0.683 nan 8.270 nan 0.000 0.452 150 E N 0.378 120.584 120.200 0.009 0.000 2.374 150 E HA 0.442 4.858 4.350 0.111 0.000 0.260 150 E C 0.906 177.505 176.600 -0.002 0.000 1.101 150 E CA 0.124 56.526 56.400 0.003 0.000 0.907 150 E CB 0.494 30.190 29.700 -0.006 0.000 1.014 150 E HN 0.911 nan 8.360 nan 0.000 0.427 151 G N -0.717 108.083 108.800 0.000 0.000 2.184 151 G HA2 -0.206 3.821 3.960 0.111 0.000 0.264 151 G HA3 -0.206 3.821 3.960 0.111 0.000 0.264 151 G C 0.395 175.295 174.900 -0.001 0.000 0.975 151 G CA 0.336 45.435 45.100 -0.002 0.000 0.642 151 G HN 1.334 nan 8.290 nan 0.000 0.536 152 V N 2.632 122.547 119.914 0.002 0.000 2.348 152 V HA 0.561 4.748 4.120 0.111 0.000 0.270 152 V C 1.142 177.244 176.094 0.013 0.000 1.037 152 V CA -0.089 62.211 62.300 0.000 0.000 0.872 152 V CB 1.076 32.891 31.823 -0.013 0.000 1.002 152 V HN 0.860 nan 8.190 nan 0.000 0.464 153 S N 3.011 118.719 115.700 0.012 0.000 2.589 153 S HA 0.080 4.616 4.470 0.111 0.000 0.265 153 S C 0.910 175.524 174.600 0.022 0.000 1.342 153 S CA -0.398 57.812 58.200 0.018 0.000 1.005 153 S CB 0.731 63.939 63.200 0.013 0.000 0.909 153 S HN 0.667 nan 8.310 nan 0.000 0.555 154 D N 0.777 121.193 120.400 0.026 0.000 2.133 154 D HA -0.127 4.580 4.640 0.111 0.000 0.195 154 D C 1.757 178.061 176.300 0.007 0.000 0.997 154 D CA 1.691 55.704 54.000 0.021 0.000 0.840 154 D CB -0.296 40.517 40.800 0.021 0.000 0.947 154 D HN 0.776 nan 8.370 nan 0.000 0.452 155 E N 0.690 120.895 120.200 0.009 0.000 2.107 155 E HA -0.009 4.407 4.350 0.111 0.000 0.191 155 E C 1.847 178.456 176.600 0.015 0.000 0.982 155 E CA 1.127 57.532 56.400 0.007 0.000 0.809 155 E CB -0.288 29.416 29.700 0.006 0.000 0.756 155 E HN 0.158 nan 8.360 nan 0.000 0.459 156 A N 0.560 123.392 122.820 0.019 0.000 1.969 156 A HA 0.055 4.441 4.320 0.111 0.000 0.218 156 A C 2.371 179.983 177.584 0.048 0.000 1.169 156 A CA 1.696 53.751 52.037 0.031 0.000 0.635 156 A CB -0.757 18.256 19.000 0.022 0.000 0.810 156 A HN 0.337 nan 8.150 nan 0.000 0.445 157 A N 0.126 122.961 122.820 0.025 0.000 1.877 157 A HA 0.164 4.551 4.320 0.111 0.000 0.216 157 A C 2.528 180.140 177.584 0.046 0.000 1.186 157 A CA 2.076 54.127 52.037 0.023 0.000 0.620 157 A CB -1.124 17.876 19.000 0.001 0.000 0.822 157 A HN 1.027 nan 8.150 nan 0.000 0.443 158 A N -0.226 122.601 122.820 0.013 0.000 1.865 158 A HA -0.233 4.154 4.320 0.111 0.000 0.217 158 A C 1.987 179.584 177.584 0.021 0.000 1.191 158 A CA 2.319 54.354 52.037 -0.003 0.000 0.623 158 A CB -0.661 18.329 19.000 -0.017 0.000 0.826 158 A HN 0.572 nan 8.150 nan 0.000 0.444 159 E N -0.891 119.331 120.200 0.036 0.000 2.085 159 E HA -0.243 4.174 4.350 0.111 0.000 0.194 159 E C 1.965 178.607 176.600 0.070 0.000 0.994 159 E CA 1.642 58.065 56.400 0.038 0.000 0.801 159 E CB -0.398 29.323 29.700 0.035 0.000 0.743 159 E HN 0.757 nan 8.360 nan 0.000 0.453 160 H N 0.131 119.210 119.070 0.016 0.000 2.326 160 H HA -0.085 4.548 4.556 0.128 0.000 0.301 160 H C 2.172 177.559 175.328 0.097 0.000 1.081 160 H CA 1.799 57.883 56.048 0.060 0.000 1.334 160 H CB -0.151 29.645 29.762 0.056 0.000 1.385 160 H HN 0.245 nan 8.280 nan 0.000 0.504 161 I N 0.750 121.411 120.570 0.150 0.000 2.118 161 I HA -0.325 3.911 4.170 0.111 0.000 0.241 161 I C 2.774 178.868 176.117 -0.037 0.000 1.070 161 I CA 1.428 62.745 61.300 0.028 0.000 1.327 161 I CB -0.312 37.666 38.000 -0.035 0.000 1.034 161 I HN 0.205 nan 8.210 nan 0.000 0.405 162 R N 0.385 120.861 120.500 -0.039 0.000 2.249 162 R HA -0.189 4.218 4.340 0.111 0.000 0.230 162 R C 2.161 178.407 176.300 -0.089 0.000 1.121 162 R CA 0.981 57.044 56.100 -0.062 0.000 0.997 162 R CB -0.240 30.033 30.300 -0.045 0.000 0.867 162 R HN 0.576 nan 8.270 nan 0.000 0.465 163 Q N -1.268 118.460 119.800 -0.121 0.000 2.230 163 Q HA -0.130 4.276 4.340 0.111 0.000 0.202 163 Q C 1.001 176.812 176.000 -0.316 0.000 0.963 163 Q CA 1.243 56.900 55.803 -0.243 0.000 0.866 163 Q CB 0.137 28.633 28.738 -0.403 0.000 0.931 163 Q HN 0.564 nan 8.270 nan 0.000 0.452 164 H N -1.042 117.919 119.070 -0.182 0.000 2.545 164 H HA 0.261 4.892 4.556 0.125 0.000 0.283 164 H C 0.027 175.272 175.328 -0.138 0.000 0.997 164 H CA 0.143 56.130 56.048 -0.101 0.000 1.269 164 H CB 0.909 30.593 29.762 -0.130 0.000 1.451 164 H HN -0.016 nan 8.280 nan 0.000 0.508 165 I N 2.955 123.365 120.570 -0.268 0.000 2.330 165 I HA 0.271 4.508 4.170 0.111 0.000 0.289 165 I C -2.440 173.555 176.117 -0.203 0.000 1.001 165 I CA -2.303 58.682 61.300 -0.525 0.000 1.193 165 I CB 1.852 39.438 38.000 -0.691 0.000 1.345 165 I HN -0.076 nan 8.210 nan 0.000 0.461 166 P HA 0.135 nan 4.420 nan 0.000 0.274 166 P C -0.937 176.407 177.300 0.074 0.000 1.256 166 P CA -0.634 62.452 63.100 -0.023 0.000 0.795 166 P CB 0.368 32.054 31.700 -0.022 0.000 1.038 167 E N 0.794 121.022 120.200 0.046 0.000 2.442 167 E HA 0.138 4.555 4.350 0.111 0.000 0.262 167 E C 0.207 176.871 176.600 0.107 0.000 1.004 167 E CA 0.105 56.519 56.400 0.023 0.000 0.928 167 E CB -0.220 29.474 29.700 -0.010 0.000 0.937 167 E HN 0.566 nan 8.360 nan 0.000 0.446 168 H N 0.183 119.265 119.070 0.020 0.000 3.037 168 H HA 0.225 4.841 4.556 0.100 0.000 0.355 168 H C -0.931 174.458 175.328 0.102 0.000 1.263 168 H CA -0.968 55.118 56.048 0.063 0.000 1.129 168 H CB 1.171 30.959 29.762 0.045 0.000 1.861 168 H HN 0.462 nan 8.280 nan 0.000 0.546 169 D N 0.577 121.121 120.400 0.240 0.000 2.324 169 D HA 0.128 4.835 4.640 0.111 0.000 0.212 169 D C 0.407 176.799 176.300 0.154 0.000 0.984 169 D CA 0.632 54.728 54.000 0.160 0.000 0.885 169 D CB 1.329 42.266 40.800 0.228 0.000 0.996 169 D HN 0.168 nan 8.370 nan 0.000 0.505 170 V N 1.874 121.963 119.914 0.292 0.000 2.577 170 V HA 0.334 4.521 4.120 0.111 0.000 0.303 170 V C -0.531 175.732 176.094 0.281 0.000 1.042 170 V CA -0.890 61.515 62.300 0.176 0.000 0.872 170 V CB 2.895 34.711 31.823 -0.012 0.000 0.998 170 V HN -0.007 nan 8.190 nan 0.000 0.423 171 L N 6.016 127.364 121.223 0.208 0.000 2.296 171 L HA 0.706 5.113 4.340 0.111 0.000 0.286 171 L C -1.272 175.618 176.870 0.034 0.000 1.023 171 L CA -0.410 54.512 54.840 0.137 0.000 0.812 171 L CB 1.190 43.367 42.059 0.195 0.000 1.223 171 L HN 0.583 nan 8.230 nan 0.000 0.421 172 L N 5.767 126.982 121.223 -0.014 0.000 2.341 172 L HA 0.861 5.267 4.340 0.111 0.000 0.278 172 L C -0.444 176.452 176.870 0.043 0.000 1.005 172 L CA -0.555 54.264 54.840 -0.035 0.000 0.818 172 L CB 1.777 43.764 42.059 -0.121 0.000 1.259 172 L HN 0.736 nan 8.230 nan 0.000 0.418 173 A N 1.692 124.589 122.820 0.128 0.000 2.429 173 A HA 0.667 5.054 4.320 0.111 0.000 0.289 173 A C -0.053 177.755 177.584 0.375 0.000 1.043 173 A CA -0.377 51.831 52.037 0.285 0.000 0.722 173 A CB 1.476 20.670 19.000 0.324 0.000 1.243 173 A HN 0.786 nan 8.150 nan 0.000 0.415 174 G N 2.581 111.588 108.800 0.345 0.000 3.515 174 G HA2 0.499 4.526 3.960 0.111 0.000 0.288 174 G HA3 0.499 4.526 3.960 0.111 0.000 0.288 174 G C 0.020 175.057 174.900 0.229 0.000 1.012 174 G CA -0.371 44.862 45.100 0.222 0.000 1.689 174 G HN 0.920 nan 8.290 nan 0.000 0.572 175 F N 1.687 121.682 119.950 0.075 0.000 2.450 175 F HA 0.677 5.270 4.527 0.111 0.000 0.339 175 F C -2.067 173.649 175.800 -0.139 0.000 1.146 175 F CA -3.544 54.318 58.000 -0.230 0.000 1.267 175 F CB 0.256 39.206 39.000 -0.084 0.000 1.178 175 F HN 0.087 nan 8.300 nan 0.000 0.585 176 P HA 0.173 nan 4.420 nan 0.000 0.284 176 P C -1.230 175.924 177.300 -0.243 0.000 1.292 176 P CA -0.816 62.157 63.100 -0.213 0.000 0.800 176 P CB 1.515 33.147 31.700 -0.113 0.000 1.188 177 C N 1.058 120.204 119.300 -0.258 0.000 2.349 177 C HA 0.339 4.865 4.460 0.111 0.000 0.348 177 C C -0.251 174.557 174.990 -0.303 0.000 1.223 177 C CA 0.149 58.956 59.018 -0.351 0.000 1.746 177 C CB -2.147 25.340 27.740 -0.421 0.000 2.360 177 C HN 0.357 nan 8.230 nan 0.000 0.533 178 Q N 7.093 126.712 119.800 -0.302 0.000 2.337 178 Q HA 0.457 4.863 4.340 0.111 0.000 0.270 178 Q C -2.363 173.428 176.000 -0.348 0.000 1.043 178 Q CA -1.682 53.981 55.803 -0.232 0.000 0.794 178 Q CB 2.489 31.132 28.738 -0.158 0.000 1.281 178 Q HN 0.584 nan 8.270 nan 0.000 0.446 179 P HA 0.010 nan 4.420 nan 0.000 0.269 179 P C -0.875 176.265 177.300 -0.266 0.000 1.209 179 P CA 0.076 63.110 63.100 -0.110 0.000 0.776 179 P CB 0.420 32.125 31.700 0.009 0.000 0.876 180 F N 0.897 120.907 119.950 0.100 0.000 2.573 180 F HA 0.136 4.729 4.527 0.110 0.000 0.349 180 F C 1.846 177.673 175.800 0.045 0.000 1.213 180 F CA 0.164 58.207 58.000 0.072 0.000 1.300 180 F CB -0.712 38.333 39.000 0.075 0.000 1.661 180 F HN 0.193 nan 8.300 nan 0.000 0.616 181 S N 0.750 116.532 115.700 0.137 0.000 2.400 181 S HA -0.138 4.399 4.470 0.111 0.000 0.232 181 S C 1.999 176.647 174.600 0.080 0.000 1.025 181 S CA 1.102 59.351 58.200 0.082 0.000 0.993 181 S CB -0.136 63.090 63.200 0.042 0.000 0.808 181 S HN 0.547 nan 8.310 nan 0.000 0.478 182 L N 0.698 121.976 121.223 0.092 0.000 2.558 182 L HA 0.234 4.640 4.340 0.111 0.000 0.225 182 L C 1.291 178.193 176.870 0.054 0.000 1.128 182 L CA -0.377 54.495 54.840 0.054 0.000 0.868 182 L CB -0.586 41.487 42.059 0.024 0.000 1.006 182 L HN 0.190 nan 8.230 nan 0.000 0.454 199 C N -0.546 118.784 119.300 0.050 0.000 2.539 199 C HA 0.089 4.616 4.460 0.111 0.000 0.268 199 C C 1.549 176.510 174.990 -0.049 0.000 1.395 199 C CA 0.878 59.885 59.018 -0.019 0.000 1.757 199 C CB -0.787 26.935 27.740 -0.030 0.000 1.851 199 C HN 0.738 nan 8.230 nan 0.000 0.545 200 D N 2.124 122.497 120.400 -0.044 0.000 2.221 200 D HA -0.131 4.576 4.640 0.111 0.000 0.204 200 D C 2.078 178.314 176.300 -0.107 0.000 0.982 200 D CA 2.286 56.242 54.000 -0.072 0.000 0.857 200 D CB -0.187 40.549 40.800 -0.107 0.000 0.934 200 D HN 0.761 nan 8.370 nan 0.000 0.475 201 T N -1.860 112.629 114.554 -0.109 0.000 3.144 201 T HA 0.057 4.474 4.350 0.111 0.000 0.249 201 T C 0.788 175.592 174.700 0.172 0.000 1.089 201 T CA -0.339 61.769 62.100 0.012 0.000 0.989 201 T CB 0.170 69.128 68.868 0.151 0.000 0.992 201 T HN 0.008 nan 8.240 nan 0.000 0.540 202 Q N 0.734 120.474 119.800 -0.100 0.000 2.361 202 Q HA 0.429 4.835 4.340 0.111 0.000 0.276 202 Q C 1.180 177.136 176.000 -0.074 0.000 1.022 202 Q CA 0.781 56.376 55.803 -0.347 0.000 0.898 202 Q CB 0.543 29.010 28.738 -0.452 0.000 1.246 202 Q HN 0.601 nan 8.270 nan 0.000 0.410 203 G N 1.212 109.964 108.800 -0.080 0.000 2.159 203 G HA2 -0.235 3.791 3.960 0.111 0.000 0.227 203 G HA3 -0.235 3.791 3.960 0.111 0.000 0.227 203 G C 0.083 175.025 174.900 0.070 0.000 0.986 203 G CA 0.101 45.206 45.100 0.007 0.000 0.651 203 G HN 0.800 nan 8.290 nan 0.000 0.523 204 T N -2.345 112.304 114.554 0.157 0.000 2.903 204 T HA 0.673 5.090 4.350 0.111 0.000 0.299 204 T C 1.310 176.156 174.700 0.242 0.000 1.093 204 T CA -0.256 61.956 62.100 0.187 0.000 1.002 204 T CB 1.824 70.847 68.868 0.259 0.000 1.127 204 T HN 0.264 nan 8.240 nan 0.000 0.488 205 L N 0.833 122.157 121.223 0.169 0.000 2.189 205 L HA 0.004 4.411 4.340 0.111 0.000 0.214 205 L C 2.212 179.213 176.870 0.217 0.000 1.097 205 L CA 1.357 56.311 54.840 0.190 0.000 0.764 205 L CB -0.611 41.452 42.059 0.007 0.000 0.900 205 L HN 0.733 nan 8.230 nan 0.000 0.436 206 F N 0.143 120.153 119.950 0.099 0.000 2.171 206 F HA -0.287 4.309 4.527 0.115 0.000 0.300 206 F C 2.231 178.020 175.800 -0.019 0.000 1.090 206 F CA 1.247 59.189 58.000 -0.098 0.000 1.293 206 F CB -0.378 38.651 39.000 0.049 0.000 1.013 206 F HN 0.013 nan 8.300 nan 0.000 0.486 207 F N 1.423 121.342 119.950 -0.053 0.000 2.161 207 F HA -0.225 4.371 4.527 0.115 0.000 0.300 207 F C 2.233 177.914 175.800 -0.199 0.000 1.089 207 F CA 2.170 60.077 58.000 -0.155 0.000 1.282 207 F CB -0.686 38.313 39.000 -0.002 0.000 1.010 207 F HN -0.010 nan 8.300 nan 0.000 0.485 208 D N -0.033 120.291 120.400 -0.127 0.000 2.117 208 D HA -0.151 4.556 4.640 0.111 0.000 0.198 208 D C 2.538 178.662 176.300 -0.294 0.000 0.982 208 D CA 1.682 55.567 54.000 -0.192 0.000 0.828 208 D CB -0.464 40.354 40.800 0.031 0.000 0.967 208 D HN 0.265 nan 8.370 nan 0.000 0.464 209 V N 1.222 120.964 119.914 -0.287 0.000 2.287 209 V HA -0.206 3.980 4.120 0.111 0.000 0.248 209 V C 2.726 178.487 176.094 -0.556 0.000 1.053 209 V CA 1.103 63.173 62.300 -0.383 0.000 1.027 209 V CB -0.507 31.061 31.823 -0.425 0.000 0.646 209 V HN 0.043 nan 8.190 nan 0.000 0.447 210 V N -0.264 119.183 119.914 -0.778 0.000 2.427 210 V HA -0.253 3.934 4.120 0.111 0.000 0.248 210 V C 2.604 178.384 176.094 -0.523 0.000 1.051 210 V CA 2.317 64.191 62.300 -0.710 0.000 1.048 210 V CB -0.692 30.629 31.823 -0.837 0.000 0.666 210 V HN 0.483 nan 8.190 nan 0.000 0.456 211 R N 0.033 120.162 120.500 -0.618 0.000 2.096 211 R HA -0.108 4.299 4.340 0.111 0.000 0.235 211 R C 2.054 178.168 176.300 -0.310 0.000 1.127 211 R CA 1.741 57.543 56.100 -0.496 0.000 0.968 211 R CB -0.386 29.540 30.300 -0.623 0.000 0.861 211 R HN 0.509 nan 8.270 nan 0.000 0.440 212 I N -0.133 120.259 120.570 -0.296 0.000 2.315 212 I HA -0.237 4.000 4.170 0.111 0.000 0.248 212 I C 1.991 178.020 176.117 -0.148 0.000 1.117 212 I CA 1.085 62.264 61.300 -0.202 0.000 1.404 212 I CB -0.163 37.716 38.000 -0.201 0.000 1.071 212 I HN 0.176 nan 8.210 nan 0.000 0.419 213 I N 0.646 121.094 120.570 -0.204 0.000 2.179 213 I HA -0.324 3.913 4.170 0.111 0.000 0.242 213 I C 2.261 178.340 176.117 -0.064 0.000 1.088 213 I CA 1.567 62.777 61.300 -0.151 0.000 1.357 213 I CB -0.420 37.392 38.000 -0.314 0.000 1.051 213 I HN 0.241 nan 8.210 nan 0.000 0.409 214 D N 0.911 121.248 120.400 -0.105 0.000 2.123 214 D HA -0.174 4.532 4.640 0.111 0.000 0.196 214 D C 2.149 178.422 176.300 -0.045 0.000 0.992 214 D CA 1.597 55.565 54.000 -0.053 0.000 0.833 214 D CB 0.045 40.790 40.800 -0.092 0.000 0.954 214 D HN 0.313 nan 8.370 nan 0.000 0.455 215 A N -0.428 122.349 122.820 -0.073 0.000 1.969 215 A HA -0.051 4.336 4.320 0.111 0.000 0.218 215 A C 2.112 179.670 177.584 -0.045 0.000 1.169 215 A CA 1.042 53.044 52.037 -0.057 0.000 0.635 215 A CB -0.062 18.896 19.000 -0.071 0.000 0.810 215 A HN 0.058 nan 8.150 nan 0.000 0.445 216 R N -1.575 118.899 120.500 -0.044 0.000 2.446 216 R HA 0.106 4.513 4.340 0.111 0.000 0.254 216 R C -0.268 175.973 176.300 -0.098 0.000 0.918 216 R CA -0.025 56.033 56.100 -0.071 0.000 1.069 216 R CB 0.198 30.473 30.300 -0.043 0.000 1.194 216 R HN 0.470 nan 8.270 nan 0.000 0.534 217 R N 0.859 121.352 120.500 -0.013 0.000 3.225 217 R HA -0.131 4.276 4.340 0.111 0.000 0.245 217 R C -2.225 174.096 176.300 0.035 0.000 0.928 217 R CA 0.379 56.518 56.100 0.066 0.000 0.632 217 R CB -2.446 27.863 30.300 0.016 0.000 1.038 217 R HN 0.283 nan 8.270 nan 0.000 0.461 218 P HA 0.083 nan 4.420 nan 0.000 0.267 218 P C 0.481 177.853 177.300 0.119 0.000 1.200 218 P CA 0.323 63.389 63.100 -0.057 0.000 0.772 218 P CB 0.627 32.326 31.700 -0.001 0.000 0.855 222 V N 3.114 123.226 119.914 0.330 0.000 2.488 222 V HA 0.552 4.738 4.120 0.111 0.000 0.293 222 V C -0.621 175.690 176.094 0.360 0.000 1.027 222 V CA -0.564 61.929 62.300 0.323 0.000 0.862 222 V CB 1.416 33.379 31.823 0.234 0.000 1.008 222 V HN 0.810 nan 8.190 nan 0.000 0.428 223 L N 3.499 124.993 121.223 0.451 0.000 2.331 223 L HA 0.767 5.174 4.340 0.111 0.000 0.275 223 L C -0.141 176.977 176.870 0.412 0.000 1.022 223 L CA -0.501 54.602 54.840 0.438 0.000 0.812 223 L CB 2.034 44.412 42.059 0.532 0.000 1.257 223 L HN 0.521 nan 8.230 nan 0.000 0.435 224 E N 2.942 123.330 120.200 0.314 0.000 2.248 224 E HA 0.463 4.880 4.350 0.111 0.000 0.267 224 E C -1.841 174.758 176.600 -0.002 0.000 0.877 224 E CA -0.337 56.202 56.400 0.231 0.000 0.759 224 E CB 2.491 32.298 29.700 0.180 0.000 1.182 224 E HN 0.657 nan 8.360 nan 0.000 0.418 225 N N 1.229 119.925 118.700 -0.008 0.000 3.106 225 N HA 0.196 5.003 4.740 0.111 0.000 0.253 225 N C -0.829 174.636 175.510 -0.075 0.000 1.506 225 N CA -0.247 52.694 53.050 -0.183 0.000 0.876 225 N CB 1.598 39.859 38.487 -0.377 0.000 1.452 225 N HN 0.285 nan 8.380 nan 0.000 0.542 226 V N 0.874 120.716 119.914 -0.121 0.000 2.872 226 V HA 0.081 4.267 4.120 0.111 0.000 0.307 226 V C 1.851 177.928 176.094 -0.027 0.000 1.072 226 V CA 0.077 62.341 62.300 -0.060 0.000 1.148 226 V CB 0.117 31.891 31.823 -0.081 0.000 0.954 226 V HN 0.850 nan 8.190 nan 0.000 0.490 227 K N 3.331 123.732 120.400 0.002 0.000 2.160 227 K HA -0.247 4.140 4.320 0.111 0.000 0.206 227 K C 0.991 177.578 176.600 -0.022 0.000 1.047 227 K CA 2.349 58.640 56.287 0.007 0.000 0.930 227 K CB -0.600 31.913 32.500 0.023 0.000 0.720 227 K HN 0.970 nan 8.250 nan 0.000 0.450 228 N N 0.713 119.398 118.700 -0.024 0.000 2.451 228 N HA 0.048 4.855 4.740 0.111 0.000 0.264 228 N C 1.109 176.601 175.510 -0.031 0.000 1.167 228 N CA -0.349 52.685 53.050 -0.028 0.000 0.898 228 N CB 0.480 38.967 38.487 0.001 0.000 1.176 228 N HN -0.012 nan 8.380 nan 0.000 0.507 229 L N 1.194 122.375 121.223 -0.071 0.000 2.079 229 L HA -0.096 4.311 4.340 0.111 0.000 0.210 229 L C 2.023 178.853 176.870 -0.067 0.000 1.081 229 L CA 1.739 56.548 54.840 -0.051 0.000 0.752 229 L CB -0.278 41.770 42.059 -0.019 0.000 0.896 229 L HN 0.177 nan 8.230 nan 0.000 0.433 230 K N -1.005 119.208 120.400 -0.312 0.000 2.283 230 K HA -0.032 4.355 4.320 0.111 0.000 0.202 230 K C 1.684 178.239 176.600 -0.074 0.000 1.048 230 K CA 1.313 57.334 56.287 -0.443 0.000 0.948 230 K CB -0.094 32.030 32.500 -0.628 0.000 0.742 230 K HN 0.546 nan 8.250 nan 0.000 0.458 231 S N -0.578 115.110 115.700 -0.019 0.000 2.539 231 S HA 0.012 4.549 4.470 0.111 0.000 0.221 231 S C 0.419 175.060 174.600 0.068 0.000 0.987 231 S CA -0.548 57.668 58.200 0.026 0.000 0.929 231 S CB -0.231 62.971 63.200 0.003 0.000 0.832 231 S HN 0.249 nan 8.310 nan 0.000 0.492 232 H N 2.550 121.623 119.070 0.005 0.000 2.764 232 H HA 0.128 4.751 4.556 0.112 0.000 0.341 232 H C 0.012 175.355 175.328 0.025 0.000 1.072 232 H CA 1.252 57.303 56.048 0.005 0.000 1.444 232 H CB 0.343 30.101 29.762 -0.008 0.000 1.458 232 H HN 0.216 nan 8.280 nan 0.000 0.572 233 D N 4.076 124.169 120.400 -0.512 0.000 2.708 233 D HA -0.227 4.479 4.640 0.111 0.000 0.236 233 D C -0.156 176.096 176.300 -0.081 0.000 1.146 233 D CA 1.475 55.285 54.000 -0.317 0.000 0.662 233 D CB -1.073 39.551 40.800 -0.293 0.000 1.059 233 D HN 0.872 nan 8.370 nan 0.000 0.428 234 K N -2.241 118.129 120.400 -0.051 0.000 3.071 234 K HA -0.175 4.212 4.320 0.111 0.000 0.265 234 K C 1.026 177.659 176.600 0.054 0.000 1.060 234 K CA 0.834 57.123 56.287 0.005 0.000 0.767 234 K CB -1.943 30.557 32.500 0.001 0.000 1.241 234 K HN 0.924 nan 8.250 nan 0.000 0.486 235 G N 0.341 109.196 108.800 0.092 0.000 2.159 235 G HA2 -0.399 3.628 3.960 0.111 0.000 0.256 235 G HA3 -0.399 3.628 3.960 0.111 0.000 0.256 235 G C 0.664 175.682 174.900 0.197 0.000 0.977 235 G CA 1.025 46.222 45.100 0.162 0.000 0.652 235 G HN 0.469 nan 8.290 nan 0.000 0.531 236 K N -0.070 120.430 120.400 0.166 0.000 2.031 236 K HA -0.006 4.381 4.320 0.111 0.000 0.205 236 K C 2.520 179.285 176.600 0.275 0.000 1.049 236 K CA 1.878 58.274 56.287 0.181 0.000 0.939 236 K CB -0.343 32.246 32.500 0.148 0.000 0.717 236 K HN 0.286 nan 8.250 nan 0.000 0.438 237 T N 0.837 115.593 114.554 0.337 0.000 2.746 237 T HA -0.147 4.269 4.350 0.111 0.000 0.267 237 T C 1.405 176.352 174.700 0.413 0.000 1.039 237 T CA 1.411 63.777 62.100 0.442 0.000 1.142 237 T CB -0.352 68.716 68.868 0.334 0.000 0.866 237 T HN 0.272 nan 8.240 nan 0.000 0.444 238 F N 2.147 122.201 119.950 0.174 0.000 2.128 238 F HA 0.115 4.709 4.527 0.111 0.000 0.295 238 F C 2.531 178.393 175.800 0.102 0.000 1.100 238 F CA 0.858 58.929 58.000 0.119 0.000 1.260 238 F CB -0.335 38.726 39.000 0.102 0.000 1.009 238 F HN -0.124 nan 8.300 nan 0.000 0.476 239 R N 0.771 121.306 120.500 0.058 0.000 2.096 239 R HA -0.209 4.198 4.340 0.111 0.000 0.240 239 R C 2.322 178.565 176.300 -0.094 0.000 1.139 239 R CA 2.502 58.568 56.100 -0.058 0.000 0.952 239 R CB -0.719 29.616 30.300 0.059 0.000 0.854 239 R HN 0.432 nan 8.270 nan 0.000 0.436 240 I N 0.910 121.462 120.570 -0.030 0.000 2.202 240 I HA -0.210 4.027 4.170 0.111 0.000 0.242 240 I C 1.583 177.583 176.117 -0.196 0.000 1.091 240 I CA 0.625 61.842 61.300 -0.138 0.000 1.368 240 I CB -0.198 37.637 38.000 -0.275 0.000 1.058 240 I HN 0.162 nan 8.210 nan 0.000 0.410 244 T N 2.376 116.951 114.554 0.035 0.000 2.788 244 T HA -0.052 4.364 4.350 0.111 0.000 0.268 244 T C 1.670 176.434 174.700 0.106 0.000 1.044 244 T CA 1.531 63.678 62.100 0.078 0.000 1.139 244 T CB -0.135 68.826 68.868 0.156 0.000 0.867 244 T HN 0.244 nan 8.240 nan 0.000 0.454 245 L N 0.828 122.140 121.223 0.148 0.000 2.027 245 L HA -0.074 4.333 4.340 0.111 0.000 0.206 245 L C 2.676 179.689 176.870 0.238 0.000 1.074 245 L CA 1.265 56.224 54.840 0.199 0.000 0.745 245 L CB -0.613 41.613 42.059 0.278 0.000 0.898 245 L HN 0.176 nan 8.230 nan 0.000 0.433 246 D N 0.670 121.173 120.400 0.172 0.000 2.116 246 D HA -0.242 4.465 4.640 0.111 0.000 0.193 246 D C 1.971 178.346 176.300 0.124 0.000 0.998 246 D CA 1.566 55.651 54.000 0.142 0.000 0.836 246 D CB 0.056 40.907 40.800 0.086 0.000 0.951 246 D HN 0.353 nan 8.370 nan 0.000 0.449 247 E N -0.482 119.776 120.200 0.097 0.000 2.338 247 E HA -0.081 4.336 4.350 0.111 0.000 0.197 247 E C 2.191 178.846 176.600 0.092 0.000 1.007 247 E CA 0.099 56.544 56.400 0.074 0.000 0.849 247 E CB 0.008 29.737 29.700 0.048 0.000 0.774 247 E HN 0.394 nan 8.360 nan 0.000 0.506 248 L N -0.155 121.157 121.223 0.148 0.000 2.465 248 L HA 0.018 4.425 4.340 0.111 0.000 0.224 248 L C 1.323 178.341 176.870 0.246 0.000 1.145 248 L CA 0.582 55.547 54.840 0.209 0.000 0.834 248 L CB -0.086 42.127 42.059 0.257 0.000 0.944 248 L HN 0.307 nan 8.230 nan 0.000 0.451 249 G N -1.267 107.640 108.800 0.178 0.000 2.140 249 G HA2 -0.285 3.742 3.960 0.111 0.000 0.211 249 G HA3 -0.285 3.742 3.960 0.111 0.000 0.211 249 G C -0.317 174.537 174.900 -0.076 0.000 1.013 249 G CA -0.544 44.575 45.100 0.032 0.000 0.705 249 G HN 0.209 nan 8.290 nan 0.000 0.508 250 Y N 0.702 121.060 120.300 0.096 0.000 2.360 250 Y HA 0.544 5.160 4.550 0.109 0.000 0.337 250 Y C 0.085 176.041 175.900 0.094 0.000 1.039 250 Y CA -1.149 57.010 58.100 0.099 0.000 1.109 250 Y CB 1.456 40.025 38.460 0.182 0.000 1.201 250 Y HN 0.046 nan 8.280 nan 0.000 0.458 251 D N 2.425 122.943 120.400 0.197 0.000 2.280 251 D HA 0.321 5.028 4.640 0.111 0.000 0.243 251 D C -0.646 175.792 176.300 0.229 0.000 1.129 251 D CA -0.156 53.950 54.000 0.176 0.000 0.848 251 D CB 1.707 42.571 40.800 0.107 0.000 1.107 251 D HN 0.141 nan 8.370 nan 0.000 0.471 252 V N 1.676 121.719 119.914 0.214 0.000 2.509 252 V HA 0.470 4.656 4.120 0.111 0.000 0.284 252 V C 0.689 176.939 176.094 0.260 0.000 1.047 252 V CA -1.055 61.378 62.300 0.223 0.000 0.952 252 V CB 1.449 33.422 31.823 0.251 0.000 0.988 252 V HN 0.677 nan 8.190 nan 0.000 0.469 253 A N 3.431 126.446 122.820 0.325 0.000 2.520 253 A HA 0.285 4.672 4.320 0.111 0.000 0.245 253 A C 0.762 178.524 177.584 0.296 0.000 1.072 253 A CA 0.052 52.329 52.037 0.401 0.000 0.761 253 A CB -0.393 18.991 19.000 0.641 0.000 1.004 253 A HN 1.068 nan 8.150 nan 0.000 0.499 254 D N 0.855 121.394 120.400 0.231 0.000 2.811 254 D HA -0.281 4.426 4.640 0.111 0.000 0.231 254 D C 1.123 177.536 176.300 0.187 0.000 1.157 254 D CA 1.028 55.133 54.000 0.175 0.000 0.716 254 D CB -1.562 39.335 40.800 0.162 0.000 1.077 254 D HN 0.892 nan 8.370 nan 0.000 0.428 255 A N 0.501 123.433 122.820 0.186 0.000 1.940 255 A HA -0.228 4.159 4.320 0.111 0.000 0.219 255 A C 1.950 179.633 177.584 0.165 0.000 1.176 255 A CA 1.253 53.400 52.037 0.183 0.000 0.631 255 A CB 0.015 19.104 19.000 0.149 0.000 0.814 255 A HN 0.259 nan 8.150 nan 0.000 0.446 256 E N -0.174 120.104 120.200 0.130 0.000 2.476 256 E HA -0.003 4.413 4.350 0.111 0.000 0.191 256 E C -0.657 176.010 176.600 0.112 0.000 1.064 256 E CA 0.097 56.565 56.400 0.112 0.000 0.866 256 E CB 0.020 29.769 29.700 0.082 0.000 0.952 256 E HN 0.517 nan 8.360 nan 0.000 0.492 257 D N 0.743 121.217 120.400 0.124 0.000 2.485 257 D HA 0.141 4.848 4.640 0.111 0.000 0.229 257 D C -0.307 176.063 176.300 0.117 0.000 1.101 257 D CA -0.321 53.742 54.000 0.104 0.000 0.906 257 D CB -0.191 40.658 40.800 0.082 0.000 1.019 257 D HN -0.118 nan 8.370 nan 0.000 0.516 258 N N 1.484 120.252 118.700 0.113 0.000 2.238 258 N HA 0.251 5.058 4.740 0.111 0.000 0.235 258 N C 0.827 176.366 175.510 0.049 0.000 1.209 258 N CA -0.662 52.446 53.050 0.096 0.000 0.879 258 N CB 1.468 40.057 38.487 0.170 0.000 1.136 258 N HN 0.328 nan 8.380 nan 0.000 0.517 259 G N 1.779 110.608 108.800 0.048 0.000 2.529 259 G HA2 0.046 4.072 3.960 0.111 0.000 0.277 259 G HA3 0.046 4.072 3.960 0.111 0.000 0.277 259 G C -1.085 173.827 174.900 0.020 0.000 1.383 259 G CA -0.605 44.515 45.100 0.033 0.000 1.050 259 G HN -0.029 nan 8.290 nan 0.000 0.526 260 P HA -0.001 nan 4.420 nan 0.000 0.233 260 P C 0.375 177.687 177.300 0.021 0.000 1.167 260 P CA 1.159 64.267 63.100 0.013 0.000 0.770 260 P CB 0.158 31.866 31.700 0.013 0.000 0.837 261 D N -1.795 118.621 120.400 0.026 0.000 2.340 261 D HA -0.022 4.685 4.640 0.111 0.000 0.217 261 D C 0.297 176.620 176.300 0.040 0.000 1.081 261 D CA -0.529 53.490 54.000 0.033 0.000 0.842 261 D CB -1.112 39.706 40.800 0.029 0.000 0.934 261 D HN -0.085 nan 8.370 nan 0.000 0.511 262 D N 2.368 122.792 120.400 0.039 0.000 3.434 262 D HA -0.132 4.575 4.640 0.111 0.000 0.215 262 D C -1.101 175.237 176.300 0.064 0.000 1.157 262 D CA -0.506 53.525 54.000 0.052 0.000 0.785 262 D CB 1.006 41.827 40.800 0.035 0.000 1.164 262 D HN 0.089 nan 8.370 nan 0.000 0.580 263 P HA -0.126 nan 4.420 nan 0.000 0.228 263 P C 0.856 178.215 177.300 0.098 0.000 1.151 263 P CA 0.856 63.997 63.100 0.068 0.000 0.770 263 P CB 0.229 31.959 31.700 0.050 0.000 0.786 264 K N -0.533 119.938 120.400 0.118 0.000 2.211 264 K HA 0.005 4.392 4.320 0.111 0.000 0.203 264 K C 0.929 177.603 176.600 0.123 0.000 1.050 264 K CA 0.515 56.890 56.287 0.147 0.000 0.945 264 K CB -0.133 32.475 32.500 0.181 0.000 0.732 264 K HN 0.160 nan 8.250 nan 0.000 0.451 265 I N 2.673 123.300 120.570 0.095 0.000 2.436 265 I HA 0.116 4.353 4.170 0.111 0.000 0.289 265 I C 0.054 176.241 176.117 0.115 0.000 1.083 265 I CA 0.100 61.454 61.300 0.090 0.000 1.372 265 I CB -0.180 37.859 38.000 0.064 0.000 1.408 265 I HN 0.011 nan 8.210 nan 0.000 0.516 266 I N 5.397 126.042 120.570 0.124 0.000 2.406 266 I HA 0.241 4.478 4.170 0.111 0.000 0.290 266 I C 0.026 176.247 176.117 0.175 0.000 0.999 266 I CA -0.573 60.826 61.300 0.165 0.000 1.124 266 I CB 2.151 40.230 38.000 0.132 0.000 1.289 266 I HN 0.394 nan 8.210 nan 0.000 0.441 267 D N 4.620 125.159 120.400 0.231 0.000 2.280 267 D HA 0.192 4.899 4.640 0.111 0.000 0.243 267 D C 1.151 177.554 176.300 0.173 0.000 1.129 267 D CA -0.058 54.031 54.000 0.147 0.000 0.848 267 D CB 2.104 42.923 40.800 0.032 0.000 1.107 267 D HN 0.740 nan 8.370 nan 0.000 0.471 268 G N 3.718 112.600 108.800 0.136 0.000 2.501 268 G HA2 -0.285 3.742 3.960 0.111 0.000 0.220 268 G HA3 -0.285 3.742 3.960 0.111 0.000 0.220 268 G C 1.361 176.305 174.900 0.074 0.000 1.114 268 G CA 0.987 46.193 45.100 0.177 0.000 0.757 268 G HN 0.616 nan 8.290 nan 0.000 0.559 269 K N -0.034 120.284 120.400 -0.137 0.000 2.280 269 K HA -0.114 4.273 4.320 0.111 0.000 0.202 269 K C 1.683 178.022 176.600 -0.435 0.000 1.047 269 K CA 1.204 57.304 56.287 -0.312 0.000 0.942 269 K CB -0.423 31.809 32.500 -0.447 0.000 0.739 269 K HN 0.359 nan 8.250 nan 0.000 0.457 270 H N -0.771 118.043 119.070 -0.428 0.000 2.546 270 H HA -0.001 4.621 4.556 0.111 0.000 0.277 270 H C 0.886 175.676 175.328 -0.896 0.000 1.004 270 H CA 1.006 56.486 56.048 -0.947 0.000 1.231 270 H CB 0.045 28.610 29.762 -1.994 0.000 1.382 270 H HN 0.328 nan 8.280 nan 0.000 0.580 271 F N -0.385 119.453 119.950 -0.187 0.000 2.637 271 F HA 0.291 4.886 4.527 0.113 0.000 0.284 271 F C 0.607 176.350 175.800 -0.096 0.000 1.105 271 F CA 0.183 58.124 58.000 -0.098 0.000 1.356 271 F CB 0.889 39.862 39.000 -0.045 0.000 1.096 271 F HN -0.157 nan 8.300 nan 0.000 0.616 272 L N 0.923 122.188 121.223 0.070 0.000 2.434 272 L HA 0.380 4.786 4.340 0.111 0.000 0.260 272 L C -2.421 174.407 176.870 -0.071 0.000 0.983 272 L CA -1.945 52.894 54.840 -0.002 0.000 0.820 272 L CB 2.559 44.622 42.059 0.006 0.000 1.361 272 L HN -0.355 nan 8.230 nan 0.000 0.410 273 P HA -0.006 nan 4.420 nan 0.000 0.232 273 P C -1.050 176.171 177.300 -0.131 0.000 1.738 273 P CA 0.269 63.295 63.100 -0.123 0.000 0.948 273 P CB 0.012 31.659 31.700 -0.088 0.000 1.943 274 Q N 0.766 120.478 119.800 -0.146 0.000 2.289 274 Q HA 0.225 4.632 4.340 0.111 0.000 0.270 274 Q C -1.092 174.821 176.000 -0.145 0.000 1.038 274 Q CA -0.767 54.969 55.803 -0.113 0.000 0.812 274 Q CB 1.308 30.017 28.738 -0.048 0.000 1.300 274 Q HN 0.250 nan 8.270 nan 0.000 0.427 275 H N 2.583 121.631 119.070 -0.036 0.000 3.046 275 H HA 0.182 4.804 4.556 0.111 0.000 0.303 275 H C -0.359 174.965 175.328 -0.008 0.000 1.002 275 H CA 0.659 56.686 56.048 -0.035 0.000 1.460 275 H CB 0.530 30.278 29.762 -0.024 0.000 1.493 275 H HN 0.392 nan 8.280 nan 0.000 0.559 276 R N 2.906 123.473 120.500 0.111 0.000 3.124 276 R HA 0.076 4.483 4.340 0.111 0.000 0.212 276 R C -1.226 175.130 176.300 0.094 0.000 1.677 276 R CA -0.326 55.832 56.100 0.096 0.000 1.186 276 R CB 0.294 30.644 30.300 0.085 0.000 1.571 276 R HN 0.677 nan 8.270 nan 0.000 0.583 277 E N 2.948 123.201 120.200 0.089 0.000 2.313 277 E HA 0.323 4.739 4.350 0.111 0.000 0.276 277 E C -0.268 176.385 176.600 0.088 0.000 1.031 277 E CA -0.462 55.991 56.400 0.088 0.000 0.857 277 E CB 1.023 30.766 29.700 0.072 0.000 1.040 277 E HN 0.196 nan 8.360 nan 0.000 0.408 278 R N 1.870 122.431 120.500 0.103 0.000 2.808 278 R HA 0.473 4.880 4.340 0.111 0.000 0.272 278 R C -0.580 175.787 176.300 0.111 0.000 0.995 278 R CA -0.946 55.219 56.100 0.108 0.000 0.917 278 R CB 1.504 31.901 30.300 0.162 0.000 1.217 278 R HN 0.546 nan 8.270 nan 0.000 0.471 279 I N 1.038 121.670 120.570 0.103 0.000 2.440 279 I HA 0.327 4.564 4.170 0.111 0.000 0.294 279 I C -0.798 175.434 176.117 0.193 0.000 0.995 279 I CA -0.718 60.656 61.300 0.122 0.000 1.306 279 I CB 1.268 39.319 38.000 0.085 0.000 1.407 279 I HN 0.141 nan 8.210 nan 0.000 0.501 280 V N 8.043 128.090 119.914 0.220 0.000 2.525 280 V HA 0.367 4.553 4.120 0.111 0.000 0.299 280 V C -0.475 175.806 176.094 0.312 0.000 1.034 280 V CA -0.562 61.910 62.300 0.287 0.000 0.863 280 V CB 1.700 33.660 31.823 0.228 0.000 0.999 280 V HN 0.481 nan 8.190 nan 0.000 0.423 281 L N 5.672 127.118 121.223 0.371 0.000 2.295 281 L HA 0.606 5.013 4.340 0.111 0.000 0.281 281 L C -0.664 176.441 176.870 0.391 0.000 1.018 281 L CA -0.677 54.405 54.840 0.403 0.000 0.841 281 L CB 1.710 44.054 42.059 0.477 0.000 1.218 281 L HN 0.339 nan 8.230 nan 0.000 0.424 282 V N 2.425 122.470 119.914 0.219 0.000 2.347 282 V HA 0.608 4.794 4.120 0.111 0.000 0.280 282 V C 0.655 176.512 176.094 -0.395 0.000 1.021 282 V CA -0.384 61.870 62.300 -0.078 0.000 0.847 282 V CB 1.431 33.241 31.823 -0.021 0.000 0.990 282 V HN 0.824 nan 8.190 nan 0.000 0.444 283 G N 3.616 111.747 108.800 -1.116 0.000 2.420 283 G HA2 0.745 4.772 3.960 0.111 0.000 0.331 283 G HA3 0.745 4.772 3.960 0.111 0.000 0.331 283 G C -1.394 172.927 174.900 -0.964 0.000 1.168 283 G CA -0.404 43.931 45.100 -1.275 0.000 0.936 283 G HN 0.425 nan 8.290 nan 0.000 0.479 284 F N 0.188 120.016 119.950 -0.204 0.000 2.539 284 F HA 0.462 5.058 4.527 0.114 0.000 0.318 284 F C 0.640 176.342 175.800 -0.164 0.000 1.135 284 F CA -0.931 56.985 58.000 -0.141 0.000 0.915 284 F CB 2.391 41.283 39.000 -0.179 0.000 1.176 284 F HN 0.287 nan 8.300 nan 0.000 0.440 285 R N 3.231 123.633 120.500 -0.163 0.000 2.446 285 R HA 0.085 4.492 4.340 0.111 0.000 0.314 285 R C 1.708 177.850 176.300 -0.263 0.000 1.003 285 R CA 0.145 55.896 56.100 -0.582 0.000 1.018 285 R CB 0.376 30.388 30.300 -0.480 0.000 0.945 285 R HN 0.796 nan 8.270 nan 0.000 0.419 286 R N 2.734 123.079 120.500 -0.258 0.000 2.133 286 R HA -0.204 4.203 4.340 0.111 0.000 0.247 286 R C 1.094 177.334 176.300 -0.100 0.000 1.151 286 R CA 2.394 58.420 56.100 -0.123 0.000 0.971 286 R CB -0.003 30.239 30.300 -0.096 0.000 0.866 286 R HN 0.766 nan 8.270 nan 0.000 0.447 287 D N -0.054 120.276 120.400 -0.117 0.000 2.269 287 D HA -0.161 4.545 4.640 0.111 0.000 0.208 287 D C 1.799 178.061 176.300 -0.062 0.000 0.963 287 D CA 0.743 54.695 54.000 -0.079 0.000 0.864 287 D CB -0.206 40.547 40.800 -0.077 0.000 0.936 287 D HN 0.371 nan 8.370 nan 0.000 0.505 288 L N -0.495 120.688 121.223 -0.066 0.000 2.395 288 L HA 0.004 4.411 4.340 0.111 0.000 0.218 288 L C 0.160 177.008 176.870 -0.036 0.000 1.130 288 L CA 0.037 54.852 54.840 -0.041 0.000 0.826 288 L CB -0.914 41.128 42.059 -0.029 0.000 0.941 288 L HN -0.085 nan 8.230 nan 0.000 0.451 289 N N -0.325 118.346 118.700 -0.048 0.000 2.696 289 N HA -0.225 4.582 4.740 0.111 0.000 0.256 289 N C 0.481 175.952 175.510 -0.065 0.000 1.031 289 N CA 0.212 53.228 53.050 -0.056 0.000 0.730 289 N CB -0.847 37.613 38.487 -0.045 0.000 0.894 289 N HN 0.236 nan 8.380 nan 0.000 0.544 290 L N -0.465 120.714 121.223 -0.074 0.000 2.425 290 L HA 0.122 4.529 4.340 0.111 0.000 0.215 290 L C 2.170 178.880 176.870 -0.268 0.000 1.065 290 L CA 0.312 55.105 54.840 -0.078 0.000 0.842 290 L CB -0.099 41.992 42.059 0.053 0.000 1.033 290 L HN 0.307 nan 8.230 nan 0.000 0.474 291 K N 0.844 120.934 120.400 -0.517 0.000 2.044 291 K HA -0.201 4.186 4.320 0.111 0.000 0.210 291 K C 1.414 177.748 176.600 -0.444 0.000 1.049 291 K CA 1.454 57.136 56.287 -1.009 0.000 0.927 291 K CB -0.079 31.883 32.500 -0.897 0.000 0.713 291 K HN 0.254 nan 8.250 nan 0.000 0.443 292 A N 0.917 123.592 122.820 -0.241 0.000 5.236 292 A HA -0.311 4.076 4.320 0.111 0.000 0.326 292 A C 0.715 178.246 177.584 -0.090 0.000 1.825 292 A CA 2.103 54.066 52.037 -0.123 0.000 0.710 292 A CB -1.954 16.996 19.000 -0.083 0.000 1.383 292 A HN 0.644 nan 8.150 nan 0.000 0.386 293 D N -0.674 119.697 120.400 -0.048 0.000 2.388 293 D HA 0.358 5.064 4.640 0.111 0.000 0.221 293 D C 0.182 176.480 176.300 -0.003 0.000 1.133 293 D CA 0.137 54.120 54.000 -0.028 0.000 0.831 293 D CB -0.352 40.429 40.800 -0.032 0.000 0.962 293 D HN 0.397 nan 8.370 nan 0.000 0.502 294 F N 2.011 121.869 119.950 -0.154 0.000 2.538 294 F HA 0.207 4.802 4.527 0.113 0.000 0.371 294 F C 0.528 176.306 175.800 -0.037 0.000 1.087 294 F CA 0.478 58.418 58.000 -0.099 0.000 1.250 294 F CB 0.756 39.661 39.000 -0.158 0.000 1.110 294 F HN -0.250 nan 8.300 nan 0.000 0.570 295 T N 6.130 120.353 114.554 -0.553 0.000 2.894 295 T HA 0.320 4.736 4.350 0.111 0.000 0.309 295 T C 0.479 174.861 174.700 -0.530 0.000 1.208 295 T CA -0.823 61.090 62.100 -0.312 0.000 1.016 295 T CB 1.184 69.973 68.868 -0.131 0.000 1.192 295 T HN 0.670 nan 8.240 nan 0.000 0.491 296 L N 2.679 123.791 121.223 -0.185 0.000 2.551 296 L HA 0.149 4.556 4.340 0.111 0.000 0.228 296 L C 2.730 179.524 176.870 -0.128 0.000 1.153 296 L CA 0.420 55.187 54.840 -0.122 0.000 0.851 296 L CB -0.251 41.849 42.059 0.068 0.000 0.959 296 L HN 0.611 nan 8.230 nan 0.000 0.451 297 R N -0.053 120.368 120.500 -0.131 0.000 2.127 297 R HA -0.159 4.248 4.340 0.111 0.000 0.238 297 R C 1.303 177.489 176.300 -0.189 0.000 1.134 297 R CA 1.210 57.235 56.100 -0.125 0.000 0.975 297 R CB -0.296 29.946 30.300 -0.097 0.000 0.865 297 R HN 0.313 nan 8.270 nan 0.000 0.447 298 D N 0.645 120.907 120.400 -0.230 0.000 2.348 298 D HA -0.089 4.618 4.640 0.111 0.000 0.216 298 D C 1.542 177.678 176.300 -0.273 0.000 0.970 298 D CA 0.408 54.259 54.000 -0.249 0.000 0.889 298 D CB -0.049 40.591 40.800 -0.266 0.000 0.912 298 D HN 0.114 nan 8.370 nan 0.000 0.524 299 I N 1.084 121.503 120.570 -0.252 0.000 2.264 299 I HA -0.307 3.930 4.170 0.111 0.000 0.248 299 I C 1.989 177.763 176.117 -0.571 0.000 1.111 299 I CA 1.152 62.317 61.300 -0.226 0.000 1.382 299 I CB -0.190 37.780 38.000 -0.051 0.000 1.060 299 I HN -0.060 nan 8.210 nan 0.000 0.418 300 S N -0.094 115.115 115.700 -0.818 0.000 2.440 300 S HA -0.197 4.340 4.470 0.111 0.000 0.240 300 S C 1.721 175.691 174.600 -1.050 0.000 1.014 300 S CA 1.200 58.467 58.200 -1.555 0.000 0.980 300 S CB -0.619 62.075 63.200 -0.843 0.000 0.775 300 S HN 0.524 nan 8.310 nan 0.000 0.499 301 E N 0.401 120.276 120.200 -0.541 0.000 2.478 301 E HA 0.051 4.468 4.350 0.111 0.000 0.198 301 E C 1.316 177.786 176.600 -0.216 0.000 1.046 301 E CA 0.362 56.577 56.400 -0.308 0.000 0.870 301 E CB -0.421 29.159 29.700 -0.200 0.000 0.818 301 E HN 0.661 nan 8.360 nan 0.000 0.527 302 C N 0.871 120.028 119.300 -0.238 0.000 2.791 302 C HA 0.213 4.740 4.460 0.111 0.000 0.270 302 C C 0.776 175.865 174.990 0.166 0.000 1.257 302 C CA -0.809 58.216 59.018 0.012 0.000 1.699 302 C CB -1.124 26.696 27.740 0.133 0.000 1.904 302 C HN 0.050 nan 8.230 nan 0.000 0.603 303 F N 2.878 122.753 119.950 -0.126 0.000 2.496 303 F HA 0.319 4.913 4.527 0.111 0.000 0.344 303 F C -1.701 174.026 175.800 -0.122 0.000 1.155 303 F CA -2.755 55.071 58.000 -0.291 0.000 1.302 303 F CB -0.748 38.040 39.000 -0.354 0.000 1.159 303 F HN 0.002 nan 8.300 nan 0.000 0.595 304 P HA 0.302 nan 4.420 nan 0.000 0.280 304 P C 0.070 177.392 177.300 0.037 0.000 1.244 304 P CA -0.292 62.848 63.100 0.067 0.000 0.784 304 P CB 0.979 32.713 31.700 0.057 0.000 0.913 305 A N 3.077 125.916 122.820 0.032 0.000 1.884 305 A HA -0.222 4.165 4.320 0.111 0.000 0.219 305 A C 0.944 178.531 177.584 0.006 0.000 1.197 305 A CA 1.592 53.640 52.037 0.019 0.000 0.637 305 A CB -0.809 18.200 19.000 0.013 0.000 0.827 305 A HN 0.685 nan 8.150 nan 0.000 0.450 306 Q N -0.706 119.096 119.800 0.003 0.000 2.339 306 Q HA 0.306 4.712 4.340 0.111 0.000 0.268 306 Q C -0.548 175.444 176.000 -0.013 0.000 1.027 306 Q CA -0.672 55.126 55.803 -0.008 0.000 0.759 306 Q CB 1.525 30.260 28.738 -0.004 0.000 1.244 306 Q HN 0.471 nan 8.270 nan 0.000 0.464 307 R N 2.763 123.243 120.500 -0.033 0.000 2.389 307 R HA 0.168 4.575 4.340 0.111 0.000 0.295 307 R C -0.407 175.875 176.300 -0.031 0.000 1.075 307 R CA -0.002 56.072 56.100 -0.043 0.000 1.005 307 R CB 0.893 31.140 30.300 -0.088 0.000 0.987 307 R HN 0.483 nan 8.270 nan 0.000 0.452 308 V N 4.915 124.818 119.914 -0.019 0.000 2.788 308 V HA -0.017 4.170 4.120 0.111 0.000 0.307 308 V C 0.494 176.570 176.094 -0.030 0.000 1.069 308 V CA 0.549 62.838 62.300 -0.018 0.000 1.173 308 V CB 0.953 32.768 31.823 -0.013 0.000 0.925 308 V HN 1.029 nan 8.190 nan 0.000 0.492 309 T N 4.493 119.032 114.554 -0.025 0.000 2.849 309 T HA 0.255 4.671 4.350 0.111 0.000 0.284 309 T C 0.923 175.606 174.700 -0.028 0.000 1.004 309 T CA 0.079 62.162 62.100 -0.027 0.000 1.021 309 T CB 1.204 70.062 68.868 -0.016 0.000 1.013 309 T HN 0.658 nan 8.240 nan 0.000 0.527 310 L N 1.925 123.131 121.223 -0.028 0.000 1.994 310 L HA 0.077 4.483 4.340 0.111 0.000 0.208 310 L C 2.830 179.685 176.870 -0.024 0.000 1.071 310 L CA 2.465 57.288 54.840 -0.029 0.000 0.745 310 L CB -1.574 40.471 42.059 -0.022 0.000 0.892 310 L HN 0.946 nan 8.230 nan 0.000 0.431 311 A N -0.884 121.929 122.820 -0.012 0.000 1.915 311 A HA -0.365 4.022 4.320 0.111 0.000 0.220 311 A C 2.188 179.764 177.584 -0.014 0.000 1.198 311 A CA 2.378 54.411 52.037 -0.008 0.000 0.647 311 A CB -0.860 18.142 19.000 0.003 0.000 0.825 311 A HN 0.719 nan 8.150 nan 0.000 0.456 312 Q N -0.819 118.972 119.800 -0.015 0.000 2.364 312 Q HA 0.043 4.450 4.340 0.111 0.000 0.207 312 Q C 1.589 177.575 176.000 -0.024 0.000 0.970 312 Q CA 0.850 56.644 55.803 -0.016 0.000 0.888 312 Q CB -0.203 28.527 28.738 -0.013 0.000 0.951 312 Q HN 0.722 nan 8.270 nan 0.000 0.469 313 L N -0.035 121.169 121.223 -0.033 0.000 2.529 313 L HA 0.147 4.554 4.340 0.111 0.000 0.223 313 L C 0.448 177.287 176.870 -0.052 0.000 1.113 313 L CA -0.129 54.683 54.840 -0.046 0.000 0.861 313 L CB 0.148 42.172 42.059 -0.058 0.000 1.012 313 L HN 0.143 nan 8.230 nan 0.000 0.461 314 L N 0.282 121.479 121.223 -0.043 0.000 2.371 314 L HA 0.195 4.602 4.340 0.111 0.000 0.272 314 L C -0.184 176.662 176.870 -0.039 0.000 1.124 314 L CA -0.400 54.413 54.840 -0.046 0.000 0.816 314 L CB 0.690 42.728 42.059 -0.035 0.000 1.129 314 L HN -0.031 nan 8.230 nan 0.000 0.448 315 D N 3.151 123.523 120.400 -0.047 0.000 2.304 315 D HA 0.262 4.969 4.640 0.111 0.000 0.247 315 D C -1.637 174.650 176.300 -0.023 0.000 1.089 315 D CA -0.810 53.169 54.000 -0.034 0.000 0.910 315 D CB 0.848 41.623 40.800 -0.042 0.000 1.199 315 D HN 0.337 nan 8.370 nan 0.000 0.426 319 E N 1.393 121.733 120.200 0.233 0.000 2.408 319 E HA 0.345 4.762 4.350 0.111 0.000 0.259 319 E C 1.128 177.831 176.600 0.171 0.000 1.110 319 E CA 0.383 56.904 56.400 0.202 0.000 0.929 319 E CB 1.009 30.838 29.700 0.215 0.000 0.971 319 E HN 0.855 nan 8.360 nan 0.000 0.438 320 A N 3.021 125.877 122.820 0.060 0.000 1.972 320 A HA -0.236 4.151 4.320 0.111 0.000 0.219 320 A C 1.875 179.444 177.584 -0.025 0.000 1.169 320 A CA 1.863 53.911 52.037 0.019 0.000 0.635 320 A CB -0.528 18.469 19.000 -0.005 0.000 0.810 320 A HN 0.698 nan 8.150 nan 0.000 0.446 321 K N -1.663 118.664 120.400 -0.121 0.000 2.360 321 K HA -0.159 4.228 4.320 0.111 0.000 0.201 321 K C 1.171 177.588 176.600 -0.305 0.000 1.046 321 K CA 1.577 57.714 56.287 -0.250 0.000 0.945 321 K CB -0.475 31.805 32.500 -0.367 0.000 0.750 321 K HN 0.507 nan 8.250 nan 0.000 0.464 322 Y N 1.663 121.978 120.300 0.024 0.000 2.517 322 Y HA 0.229 4.846 4.550 0.111 0.000 0.281 322 Y C 0.883 176.772 175.900 -0.017 0.000 1.125 322 Y CA -0.509 57.609 58.100 0.030 0.000 1.283 322 Y CB -0.011 38.481 38.460 0.053 0.000 1.042 322 Y HN -0.085 nan 8.280 nan 0.000 0.547 323 I N 1.880 122.490 120.570 0.066 0.000 2.710 323 I HA -0.091 4.145 4.170 0.111 0.000 0.286 323 I C 0.100 176.191 176.117 -0.044 0.000 1.181 323 I CA 0.071 61.358 61.300 -0.022 0.000 1.430 323 I CB 0.341 38.321 38.000 -0.034 0.000 1.367 323 I HN -0.052 nan 8.210 nan 0.000 0.577 324 L N 5.519 126.687 121.223 -0.091 0.000 2.456 324 L HA 0.093 4.500 4.340 0.111 0.000 0.272 324 L C 1.024 177.891 176.870 -0.004 0.000 1.189 324 L CA -0.274 54.534 54.840 -0.053 0.000 0.846 324 L CB 0.229 42.244 42.059 -0.073 0.000 1.111 324 L HN 0.716 nan 8.230 nan 0.000 0.475 325 T N 0.006 114.578 114.554 0.029 0.000 2.903 325 T HA 0.072 4.489 4.350 0.111 0.000 0.314 325 T C -1.736 173.034 174.700 0.117 0.000 1.078 325 T CA -1.324 60.808 62.100 0.053 0.000 1.114 325 T CB 0.817 69.710 68.868 0.042 0.000 0.987 325 T HN 0.391 nan 8.240 nan 0.000 0.548 326 P HA -0.131 nan 4.420 nan 0.000 0.215 326 P C 1.849 179.273 177.300 0.207 0.000 1.163 326 P CA 0.609 63.830 63.100 0.201 0.000 0.894 326 P CB -0.215 31.579 31.700 0.156 0.000 0.791 327 V N -0.880 119.112 119.914 0.131 0.000 2.287 327 V HA -0.235 3.952 4.120 0.111 0.000 0.248 327 V C 2.454 178.625 176.094 0.129 0.000 1.053 327 V CA 1.743 64.103 62.300 0.099 0.000 1.027 327 V CB -1.170 30.680 31.823 0.045 0.000 0.646 327 V HN 0.048 nan 8.190 nan 0.000 0.447 328 L N -0.719 120.589 121.223 0.142 0.000 2.093 328 L HA -0.153 4.254 4.340 0.111 0.000 0.208 328 L C 2.154 179.177 176.870 0.256 0.000 1.085 328 L CA 1.962 56.919 54.840 0.196 0.000 0.755 328 L CB -0.581 41.557 42.059 0.132 0.000 0.904 328 L HN 0.558 nan 8.230 nan 0.000 0.435 329 W N 0.708 122.019 121.300 0.019 0.000 2.335 329 W HA -0.315 4.412 4.660 0.111 0.000 0.311 329 W C 2.460 178.999 176.519 0.033 0.000 1.213 329 W CA 1.705 59.030 57.345 -0.033 0.000 1.274 329 W CB 0.017 29.431 29.460 -0.076 0.000 1.148 329 W HN 0.208 nan 8.180 nan 0.000 0.498 330 K N -0.153 120.221 120.400 -0.043 0.000 2.002 330 K HA -0.324 4.063 4.320 0.111 0.000 0.209 330 K C 2.198 178.660 176.600 -0.228 0.000 1.048 330 K CA 1.932 57.961 56.287 -0.430 0.000 0.930 330 K CB -1.250 31.095 32.500 -0.259 0.000 0.714 330 K HN 0.157 nan 8.250 nan 0.000 0.438 331 Y N 1.920 122.134 120.300 -0.143 0.000 2.002 331 Y HA -0.312 4.305 4.550 0.111 0.000 0.268 331 Y C 1.794 177.661 175.900 -0.054 0.000 1.177 331 Y CA 2.112 60.159 58.100 -0.088 0.000 1.111 331 Y CB -0.768 37.654 38.460 -0.064 0.000 0.952 331 Y HN 0.074 nan 8.280 nan 0.000 0.491 332 L N -1.269 119.773 121.223 -0.302 0.000 2.079 332 L HA -0.260 4.147 4.340 0.111 0.000 0.210 332 L C 2.421 179.206 176.870 -0.142 0.000 1.081 332 L CA 1.908 56.558 54.840 -0.317 0.000 0.752 332 L CB -0.872 41.132 42.059 -0.091 0.000 0.896 332 L HN 0.370 nan 8.230 nan 0.000 0.433 333 Y N 0.481 120.509 120.300 -0.453 0.000 2.184 333 Y HA -0.170 4.446 4.550 0.111 0.000 0.290 333 Y C 2.793 178.540 175.900 -0.255 0.000 1.129 333 Y CA 1.194 59.010 58.100 -0.473 0.000 1.144 333 Y CB 0.012 37.873 38.460 -1.000 0.000 0.995 333 Y HN -0.046 nan 8.280 nan 0.000 0.513 334 R N -0.350 120.045 120.500 -0.175 0.000 2.083 334 R HA -0.251 4.155 4.340 0.111 0.000 0.237 334 R C 2.125 178.348 176.300 -0.129 0.000 1.137 334 R CA 1.897 57.910 56.100 -0.145 0.000 0.951 334 R CB -1.794 28.450 30.300 -0.095 0.000 0.851 334 R HN 0.529 nan 8.270 nan 0.000 0.434 335 Y N 1.340 121.492 120.300 -0.247 0.000 2.151 335 Y HA -0.247 4.370 4.550 0.111 0.000 0.284 335 Y C 2.151 177.935 175.900 -0.194 0.000 1.166 335 Y CA 1.771 59.732 58.100 -0.232 0.000 1.163 335 Y CB -0.403 37.825 38.460 -0.386 0.000 0.974 335 Y HN 0.130 nan 8.280 nan 0.000 0.511 336 A N -0.211 122.505 122.820 -0.174 0.000 2.119 336 A HA -0.089 4.298 4.320 0.111 0.000 0.217 336 A C 2.079 179.474 177.584 -0.315 0.000 1.153 336 A CA 1.213 53.093 52.037 -0.261 0.000 0.692 336 A CB -0.428 18.467 19.000 -0.175 0.000 0.799 336 A HN 0.507 nan 8.150 nan 0.000 0.458 337 K N -0.370 119.845 120.400 -0.309 0.000 2.365 337 K HA -0.003 4.383 4.320 0.111 0.000 0.197 337 K C 0.480 176.959 176.600 -0.202 0.000 1.042 337 K CA 0.964 57.101 56.287 -0.250 0.000 0.987 337 K CB 0.092 32.456 32.500 -0.225 0.000 0.779 337 K HN 0.704 nan 8.250 nan 0.000 0.484 352 Y N 4.520 124.852 120.300 0.053 0.000 2.417 352 Y HA 0.465 5.081 4.550 0.111 0.000 0.336 352 Y C -1.771 174.147 175.900 0.029 0.000 0.961 352 Y CA -2.281 55.847 58.100 0.047 0.000 1.215 352 Y CB 1.731 40.224 38.460 0.056 0.000 1.120 352 Y HN 0.450 nan 8.280 nan 0.000 0.499 353 P HA -0.055 nan 4.420 nan 0.000 0.225 353 P C 0.407 177.748 177.300 0.067 0.000 1.156 353 P CA 1.227 64.365 63.100 0.063 0.000 0.787 353 P CB 0.362 32.078 31.700 0.026 0.000 0.802 354 N N -0.668 118.087 118.700 0.092 0.000 2.520 354 N HA -0.094 4.713 4.740 0.111 0.000 0.185 354 N C 0.610 176.156 175.510 0.060 0.000 1.068 354 N CA 0.023 53.115 53.050 0.070 0.000 0.911 354 N CB -0.400 38.133 38.487 0.077 0.000 0.961 354 N HN 0.074 nan 8.380 nan 0.000 0.446 355 N N 1.690 120.438 118.700 0.078 0.000 2.437 355 N HA 0.090 4.897 4.740 0.111 0.000 0.243 355 N C -1.791 173.741 175.510 0.036 0.000 1.041 355 N CA -2.319 50.762 53.050 0.052 0.000 0.940 355 N CB 1.083 39.605 38.487 0.060 0.000 1.133 355 N HN 0.005 nan 8.380 nan 0.000 0.506 356 P HA -0.101 nan 4.420 nan 0.000 0.230 356 P C 0.449 177.747 177.300 -0.004 0.000 1.158 356 P CA 1.071 64.175 63.100 0.006 0.000 0.769 356 P CB 0.502 32.203 31.700 0.001 0.000 0.807 357 Q N 0.083 119.882 119.800 -0.002 0.000 2.425 357 Q HA 0.049 4.456 4.340 0.111 0.000 0.204 357 Q C 0.732 176.722 176.000 -0.017 0.000 0.933 357 Q CA -0.085 55.709 55.803 -0.015 0.000 0.939 357 Q CB 0.047 28.778 28.738 -0.011 0.000 1.044 357 Q HN 0.238 nan 8.270 nan 0.000 0.513 358 S N -0.148 115.555 115.700 0.005 0.000 2.537 358 S HA 0.176 4.712 4.470 0.111 0.000 0.286 358 S C -0.039 174.548 174.600 -0.022 0.000 1.299 358 S CA -0.552 57.660 58.200 0.019 0.000 1.067 358 S CB 0.961 64.196 63.200 0.059 0.000 0.864 358 S HN -0.003 nan 8.310 nan 0.000 0.494 359 V N 4.538 124.431 119.914 -0.035 0.000 2.407 359 V HA 0.422 4.609 4.120 0.111 0.000 0.291 359 V C 0.863 176.939 176.094 -0.029 0.000 1.018 359 V CA -0.493 61.735 62.300 -0.121 0.000 0.842 359 V CB 1.364 32.991 31.823 -0.325 0.000 0.996 359 V HN 1.160 nan 8.190 nan 0.000 0.426 360 T N 3.553 118.095 114.554 -0.020 0.000 2.856 360 T HA 0.345 4.762 4.350 0.111 0.000 0.306 360 T C 0.480 175.258 174.700 0.130 0.000 1.062 360 T CA -0.407 61.721 62.100 0.047 0.000 1.083 360 T CB 0.544 69.417 68.868 0.008 0.000 0.984 360 T HN 0.598 nan 8.240 nan 0.000 0.542 361 R N 0.814 121.403 120.500 0.149 0.000 2.863 361 R HA 0.204 4.611 4.340 0.111 0.000 0.273 361 R C 0.523 176.890 176.300 0.112 0.000 1.057 361 R CA -0.342 55.849 56.100 0.153 0.000 1.191 361 R CB -0.086 30.277 30.300 0.105 0.000 1.104 361 R HN 0.709 nan 8.270 nan 0.000 0.519 362 T N 2.080 116.700 114.554 0.109 0.000 2.902 362 T HA 0.026 4.443 4.350 0.111 0.000 0.301 362 T C 0.120 174.860 174.700 0.066 0.000 1.012 362 T CA -0.240 61.913 62.100 0.088 0.000 1.151 362 T CB 0.229 69.150 68.868 0.088 0.000 0.946 362 T HN 0.240 nan 8.240 nan 0.000 0.542 363 L N 4.394 125.632 121.223 0.025 0.000 2.433 363 L HA 0.292 4.699 4.340 0.111 0.000 0.284 363 L C 0.409 177.325 176.870 0.077 0.000 1.120 363 L CA 0.397 55.218 54.840 -0.031 0.000 0.879 363 L CB -0.226 41.753 42.059 -0.134 0.000 1.232 363 L HN 0.530 nan 8.230 nan 0.000 0.454 364 S N 3.143 118.932 115.700 0.148 0.000 2.655 364 S HA 0.488 5.025 4.470 0.111 0.000 0.265 364 S C 1.412 176.150 174.600 0.230 0.000 1.240 364 S CA -0.125 58.179 58.200 0.174 0.000 0.986 364 S CB 1.520 64.818 63.200 0.163 0.000 0.985 364 S HN 0.850 nan 8.310 nan 0.000 0.562 365 A N 1.328 124.278 122.820 0.216 0.000 1.908 365 A HA -0.129 4.258 4.320 0.111 0.000 0.218 365 A C 1.972 179.795 177.584 0.397 0.000 1.181 365 A CA 1.516 53.717 52.037 0.274 0.000 0.627 365 A CB -0.561 18.569 19.000 0.217 0.000 0.818 365 A HN 0.748 nan 8.150 nan 0.000 0.445 366 R N -1.896 118.760 120.500 0.260 0.000 2.211 366 R HA -0.176 4.231 4.340 0.111 0.000 0.240 366 R C 1.762 178.036 176.300 -0.043 0.000 1.144 366 R CA 1.279 57.424 56.100 0.075 0.000 0.992 366 R CB -0.838 29.473 30.300 0.018 0.000 0.869 366 R HN 0.707 nan 8.270 nan 0.000 0.462 367 Y N 0.710 121.036 120.300 0.042 0.000 2.241 367 Y HA -0.371 4.246 4.550 0.111 0.000 0.286 367 Y C 1.890 177.720 175.900 -0.117 0.000 1.166 367 Y CA 1.758 59.834 58.100 -0.042 0.000 1.203 367 Y CB -0.338 38.122 38.460 -0.000 0.000 0.977 367 Y HN 0.312 nan 8.280 nan 0.000 0.529 368 Y N -1.022 119.337 120.300 0.098 0.000 2.274 368 Y HA -0.154 4.463 4.550 0.112 0.000 0.290 368 Y C 2.003 177.900 175.900 -0.005 0.000 1.145 368 Y CA 1.272 59.447 58.100 0.125 0.000 1.203 368 Y CB -1.097 37.509 38.460 0.244 0.000 0.984 368 Y HN -0.083 nan 8.280 nan 0.000 0.533 369 K N 0.279 120.249 120.400 -0.717 0.000 2.044 369 K HA -0.182 4.205 4.320 0.111 0.000 0.210 369 K C 0.809 177.252 176.600 -0.261 0.000 1.049 369 K CA 2.146 58.134 56.287 -0.499 0.000 0.927 369 K CB -0.209 31.969 32.500 -0.537 0.000 0.713 369 K HN 0.726 nan 8.250 nan 0.000 0.443 370 D N -4.823 115.379 120.400 -0.328 0.000 2.153 370 D HA 0.080 4.787 4.640 0.111 0.000 0.388 370 D C 0.869 176.925 176.300 -0.406 0.000 1.014 370 D CA 0.383 54.228 54.000 -0.258 0.000 0.906 370 D CB 0.048 40.758 40.800 -0.151 0.000 1.552 370 D HN 0.159 nan 8.370 nan 0.000 0.522 371 G N 0.671 109.008 108.800 -0.772 0.000 2.157 371 G HA2 -0.227 3.799 3.960 0.111 0.000 0.248 371 G HA3 -0.227 3.799 3.960 0.111 0.000 0.248 371 G C 1.336 175.896 174.900 -0.568 0.000 0.979 371 G CA 0.610 44.947 45.100 -1.273 0.000 0.650 371 G HN 0.936 nan 8.290 nan 0.000 0.529 372 A N 0.303 122.944 122.820 -0.298 0.000 1.948 372 A HA 0.036 4.423 4.320 0.111 0.000 0.220 372 A C 2.012 179.652 177.584 0.094 0.000 1.177 372 A CA 2.322 54.334 52.037 -0.043 0.000 0.636 372 A CB -0.371 18.617 19.000 -0.021 0.000 0.815 372 A HN 0.677 nan 8.150 nan 0.000 0.449 373 E N -0.734 119.537 120.200 0.118 0.000 2.204 373 E HA 0.021 4.438 4.350 0.111 0.000 0.194 373 E C -0.002 176.730 176.600 0.219 0.000 0.989 373 E CA 0.891 57.404 56.400 0.188 0.000 0.824 373 E CB -0.092 29.735 29.700 0.213 0.000 0.756 373 E HN 0.695 nan 8.360 nan 0.000 0.477 374 I N 1.287 122.043 120.570 0.311 0.000 2.560 374 I HA 0.240 4.476 4.170 0.111 0.000 0.278 374 I C -1.110 175.120 176.117 0.189 0.000 1.089 374 I CA -0.339 61.100 61.300 0.231 0.000 1.086 374 I CB 1.104 39.202 38.000 0.163 0.000 1.202 374 I HN -0.114 nan 8.210 nan 0.000 0.471 375 L N 5.608 126.885 121.223 0.089 0.000 2.329 375 L HA 0.578 4.985 4.340 0.111 0.000 0.279 375 L C -0.346 176.473 176.870 -0.085 0.000 1.014 375 L CA -0.978 53.850 54.840 -0.020 0.000 0.814 375 L CB 2.162 44.164 42.059 -0.095 0.000 1.257 375 L HN 0.367 nan 8.230 nan 0.000 0.424 376 I N 1.801 122.304 120.570 -0.111 0.000 2.304 376 I HA 0.127 4.364 4.170 0.111 0.000 0.291 376 I C 0.119 176.110 176.117 -0.209 0.000 1.018 376 I CA -0.269 60.950 61.300 -0.136 0.000 1.260 376 I CB 0.950 38.903 38.000 -0.079 0.000 1.390 376 I HN 0.600 nan 8.210 nan 0.000 0.475 377 D N 5.828 126.050 120.400 -0.298 0.000 2.414 377 D HA 0.119 4.826 4.640 0.111 0.000 0.242 377 D C 0.557 176.788 176.300 -0.115 0.000 1.129 377 D CA 0.208 54.027 54.000 -0.301 0.000 0.885 377 D CB 0.815 41.278 40.800 -0.562 0.000 1.198 377 D HN 0.455 nan 8.370 nan 0.000 0.437 378 R N 1.973 122.452 120.500 -0.035 0.000 2.600 378 R HA 0.337 4.744 4.340 0.111 0.000 0.392 378 R C 0.480 176.900 176.300 0.200 0.000 1.032 378 R CA 0.023 56.157 56.100 0.056 0.000 1.139 378 R CB 1.066 31.374 30.300 0.014 0.000 1.400 378 R HN 0.609 nan 8.270 nan 0.000 0.566 379 G N 0.314 109.223 108.800 0.181 0.000 2.147 379 G HA2 -0.193 3.834 3.960 0.111 0.000 0.128 379 G HA3 -0.193 3.834 3.960 0.111 0.000 0.128 379 G C -0.451 174.483 174.900 0.056 0.000 1.026 379 G CA -0.725 44.440 45.100 0.107 0.000 0.693 379 G HN 0.278 nan 8.290 nan 0.000 0.499 380 W N 1.819 123.130 121.300 0.018 0.000 2.210 380 W HA 0.497 5.224 4.660 0.112 0.000 0.330 380 W C -0.423 176.129 176.519 0.054 0.000 1.334 380 W CA 0.792 58.157 57.345 0.034 0.000 1.227 380 W CB 0.933 30.435 29.460 0.069 0.000 1.178 380 W HN 0.221 nan 8.180 nan 0.000 0.560 384 T N 0.589 115.050 114.554 -0.155 0.000 2.867 384 T HA 0.065 4.482 4.350 0.111 0.000 0.268 384 T C 1.787 176.349 174.700 -0.230 0.000 1.057 384 T CA 1.871 63.841 62.100 -0.217 0.000 1.136 384 T CB -0.320 68.344 68.868 -0.340 0.000 0.874 384 T HN 0.708 nan 8.240 nan 0.000 0.466 385 G N 0.756 109.402 108.800 -0.256 0.000 2.430 385 G HA2 -0.109 3.918 3.960 0.111 0.000 0.216 385 G HA3 -0.109 3.918 3.960 0.111 0.000 0.216 385 G C 1.527 176.539 174.900 0.186 0.000 1.146 385 G CA 0.442 45.503 45.100 -0.065 0.000 0.793 385 G HN 0.378 nan 8.290 nan 0.000 0.537 386 E N 0.650 120.959 120.200 0.182 0.000 2.170 386 E HA 0.022 4.439 4.350 0.111 0.000 0.191 386 E C 2.295 178.975 176.600 0.133 0.000 0.981 386 E CA 0.739 57.272 56.400 0.220 0.000 0.830 386 E CB -0.137 29.698 29.700 0.224 0.000 0.775 386 E HN 0.473 nan 8.360 nan 0.000 0.470 387 K N -0.137 120.304 120.400 0.070 0.000 1.984 387 K HA -0.136 4.251 4.320 0.111 0.000 0.209 387 K C -0.292 176.337 176.600 0.049 0.000 1.046 387 K CA 1.716 58.026 56.287 0.038 0.000 0.934 387 K CB 0.063 32.560 32.500 -0.004 0.000 0.717 387 K HN 0.040 nan 8.250 nan 0.000 0.438 388 D N -1.162 119.260 120.400 0.038 0.000 2.452 388 D HA 0.061 4.767 4.640 0.111 0.000 0.226 388 D C -0.392 175.949 176.300 0.070 0.000 1.366 388 D CA -0.564 53.472 54.000 0.061 0.000 0.986 388 D CB 0.335 41.149 40.800 0.023 0.000 1.420 388 D HN 0.077 nan 8.370 nan 0.000 0.583 389 F N 2.415 122.382 119.950 0.029 0.000 2.234 389 F HA 0.000 4.594 4.527 0.111 0.000 0.299 389 F C 1.290 177.174 175.800 0.140 0.000 1.087 389 F CA 1.309 59.358 58.000 0.081 0.000 1.340 389 F CB 0.510 39.523 39.000 0.022 0.000 1.031 389 F HN 0.364 nan 8.300 nan 0.000 0.500 390 D N -0.091 120.424 120.400 0.193 0.000 2.325 390 D HA -0.042 4.665 4.640 0.111 0.000 0.225 390 D C -0.083 176.247 176.300 0.049 0.000 1.096 390 D CA 0.100 54.186 54.000 0.143 0.000 0.844 390 D CB -0.724 40.167 40.800 0.152 0.000 0.925 390 D HN 0.356 nan 8.370 nan 0.000 0.513 391 D N 1.678 122.065 120.400 -0.022 0.000 2.531 391 D HA -0.051 4.656 4.640 0.111 0.000 0.239 391 D C -1.432 174.846 176.300 -0.037 0.000 1.144 391 D CA -1.032 52.936 54.000 -0.054 0.000 0.869 391 D CB 1.489 42.213 40.800 -0.127 0.000 1.160 391 D HN -0.124 nan 8.370 nan 0.000 0.484 392 P HA -0.148 nan 4.420 nan 0.000 0.215 392 P C 1.300 178.605 177.300 0.009 0.000 1.153 392 P CA 0.485 63.590 63.100 0.007 0.000 0.853 392 P CB 0.091 31.795 31.700 0.005 0.000 0.788 393 L N -0.513 120.710 121.223 -0.001 0.000 2.044 393 L HA -0.043 4.363 4.340 0.111 0.000 0.205 393 L C 1.982 178.912 176.870 0.099 0.000 1.075 393 L CA 1.918 56.782 54.840 0.040 0.000 0.747 393 L CB -1.667 40.406 42.059 0.023 0.000 0.903 393 L HN -0.165 nan 8.230 nan 0.000 0.435 394 N N -0.614 118.054 118.700 -0.054 0.000 2.104 394 N HA -0.208 4.599 4.740 0.111 0.000 0.190 394 N C 1.780 177.313 175.510 0.039 0.000 1.024 394 N CA 1.168 54.102 53.050 -0.194 0.000 0.853 394 N CB -0.125 37.969 38.487 -0.654 0.000 1.008 394 N HN 0.381 nan 8.380 nan 0.000 0.424 395 Q N 0.164 120.009 119.800 0.076 0.000 2.364 395 Q HA -0.081 4.326 4.340 0.111 0.000 0.209 395 Q C 1.352 177.420 176.000 0.114 0.000 0.977 395 Q CA 0.787 56.702 55.803 0.185 0.000 0.885 395 Q CB -0.097 28.716 28.738 0.125 0.000 0.941 395 Q HN 0.651 nan 8.270 nan 0.000 0.464 396 Q N -0.722 119.102 119.800 0.041 0.000 2.435 396 Q HA -0.091 4.315 4.340 0.111 0.000 0.207 396 Q C 0.151 175.968 176.000 -0.305 0.000 0.956 396 Q CA 0.656 56.373 55.803 -0.143 0.000 0.917 396 Q CB 0.160 28.762 28.738 -0.228 0.000 0.997 396 Q HN 0.527 nan 8.270 nan 0.000 0.497 397 H N -0.662 118.462 119.070 0.089 0.000 2.467 397 H HA 0.247 4.870 4.556 0.111 0.000 0.275 397 H C -0.596 174.819 175.328 0.145 0.000 1.131 397 H CA -0.416 55.696 56.048 0.107 0.000 0.989 397 H CB 0.367 30.189 29.762 0.100 0.000 1.696 397 H HN -0.051 nan 8.280 nan 0.000 0.574 398 R N 2.474 123.015 120.500 0.068 0.000 2.679 398 R HA 0.059 4.466 4.340 0.111 0.000 0.268 398 R C -2.232 173.790 176.300 -0.463 0.000 1.044 398 R CA -1.371 54.504 56.100 -0.374 0.000 1.105 398 R CB 0.072 30.163 30.300 -0.348 0.000 0.989 398 R HN 0.236 nan 8.270 nan 0.000 0.447 399 P HA 0.029 nan 4.420 nan 0.000 0.272 399 P C -1.026 176.046 177.300 -0.380 0.000 1.240 399 P CA -0.048 62.700 63.100 -0.588 0.000 0.791 399 P CB 0.639 31.837 31.700 -0.835 0.000 0.978 400 R N 0.211 120.579 120.500 -0.220 0.000 2.832 400 R HA 0.612 5.019 4.340 0.111 0.000 0.271 400 R C -0.065 176.205 176.300 -0.050 0.000 0.996 400 R CA -1.185 54.859 56.100 -0.093 0.000 0.977 400 R CB 1.373 31.668 30.300 -0.008 0.000 1.168 400 R HN 0.259 nan 8.270 nan 0.000 0.482 401 R N 1.100 121.621 120.500 0.034 0.000 2.738 401 R HA 0.171 4.577 4.340 0.111 0.000 0.268 401 R C -0.126 176.257 176.300 0.139 0.000 1.062 401 R CA -0.227 55.934 56.100 0.102 0.000 1.158 401 R CB 0.474 30.884 30.300 0.185 0.000 1.046 401 R HN 0.521 nan 8.270 nan 0.000 0.493 402 L N 1.624 122.972 121.223 0.208 0.000 2.452 402 L HA 0.139 4.546 4.340 0.111 0.000 0.267 402 L C 0.863 177.802 176.870 0.115 0.000 1.188 402 L CA -0.038 54.858 54.840 0.094 0.000 0.821 402 L CB 0.888 42.962 42.059 0.024 0.000 1.102 402 L HN 0.783 nan 8.230 nan 0.000 0.470 403 T N -1.443 113.033 114.554 -0.130 0.000 2.902 403 T HA 0.302 4.719 4.350 0.111 0.000 0.280 403 T C -1.948 172.747 174.700 -0.008 0.000 0.992 403 T CA -1.882 60.024 62.100 -0.323 0.000 1.015 403 T CB 1.558 70.038 68.868 -0.646 0.000 1.044 403 T HN 0.311 nan 8.240 nan 0.000 0.520 404 P HA -0.097 nan 4.420 nan 0.000 0.216 404 P C 1.644 178.902 177.300 -0.069 0.000 1.150 404 P CA 0.879 64.002 63.100 0.039 0.000 0.843 404 P CB 0.033 31.758 31.700 0.041 0.000 0.787 405 R N 0.671 121.127 120.500 -0.074 0.000 2.081 405 R HA -0.153 4.254 4.340 0.111 0.000 0.235 405 R C 2.007 178.197 176.300 -0.184 0.000 1.131 405 R CA 1.786 57.827 56.100 -0.098 0.000 0.960 405 R CB -1.009 29.259 30.300 -0.053 0.000 0.856 405 R HN 0.199 nan 8.270 nan 0.000 0.436 406 E N -0.885 119.212 120.200 -0.172 0.000 2.106 406 E HA -0.154 4.263 4.350 0.111 0.000 0.192 406 E C 2.092 178.550 176.600 -0.237 0.000 0.984 406 E CA 1.346 57.644 56.400 -0.170 0.000 0.806 406 E CB -0.132 29.490 29.700 -0.130 0.000 0.750 406 E HN 0.379 nan 8.360 nan 0.000 0.458 407 C N 0.810 119.938 119.300 -0.286 0.000 2.411 407 C HA -0.099 4.428 4.460 0.111 0.000 0.279 407 C C 2.837 177.323 174.990 -0.840 0.000 1.288 407 C CA 0.845 59.599 59.018 -0.439 0.000 1.764 407 C CB -0.939 26.645 27.740 -0.259 0.000 1.974 407 C HN 0.498 nan 8.230 nan 0.000 0.498 408 A N 0.472 122.634 122.820 -1.097 0.000 1.968 408 A HA -0.096 4.290 4.320 0.111 0.000 0.217 408 A C 2.260 179.598 177.584 -0.410 0.000 1.169 408 A CA 0.946 52.315 52.037 -1.114 0.000 0.638 408 A CB -0.427 18.049 19.000 -0.874 0.000 0.812 408 A HN 0.651 nan 8.150 nan 0.000 0.446 409 R N -1.256 119.068 120.500 -0.293 0.000 2.092 409 R HA 0.011 4.418 4.340 0.111 0.000 0.231 409 R C 0.835 177.050 176.300 -0.141 0.000 1.119 409 R CA 0.518 56.520 56.100 -0.163 0.000 0.970 409 R CB -0.597 29.629 30.300 -0.124 0.000 0.864 409 R HN 0.459 nan 8.270 nan 0.000 0.440 413 F N 1.104 120.933 119.950 -0.200 0.000 2.780 413 F HA 0.434 5.026 4.527 0.109 0.000 0.299 413 F C 1.071 176.759 175.800 -0.186 0.000 1.146 413 F CA 0.764 58.595 58.000 -0.282 0.000 1.428 413 F CB 0.718 39.258 39.000 -0.767 0.000 1.115 413 F HN 0.181 nan 8.300 nan 0.000 0.583 414 E N 0.049 120.244 120.200 -0.009 0.000 2.304 414 E HA 0.598 5.015 4.350 0.111 0.000 0.277 414 E C -0.916 175.680 176.600 -0.007 0.000 0.898 414 E CA -0.668 55.745 56.400 0.022 0.000 0.764 414 E CB 1.364 31.057 29.700 -0.011 0.000 1.216 414 E HN 0.014 nan 8.360 nan 0.000 0.419 415 A N 4.666 127.495 122.820 0.015 0.000 2.386 415 A HA 0.561 4.948 4.320 0.111 0.000 0.248 415 A C -2.207 175.373 177.584 -0.007 0.000 1.082 415 A CA -1.266 50.773 52.037 0.003 0.000 0.789 415 A CB -0.235 18.774 19.000 0.016 0.000 1.025 415 A HN 0.563 nan 8.150 nan 0.000 0.490 416 P HA 0.117 nan 4.420 nan 0.000 0.263 416 P C 1.099 178.395 177.300 -0.007 0.000 1.175 416 P CA 2.072 65.163 63.100 -0.014 0.000 0.761 416 P CB 0.346 32.041 31.700 -0.010 0.000 0.794 417 G N 1.580 110.374 108.800 -0.010 0.000 2.196 417 G HA2 -0.292 3.734 3.960 0.111 0.000 0.268 417 G HA3 -0.292 3.734 3.960 0.111 0.000 0.268 417 G C 0.126 175.027 174.900 0.002 0.000 0.975 417 G CA 0.260 45.357 45.100 -0.004 0.000 0.648 417 G HN 0.573 nan 8.290 nan 0.000 0.538 418 E N -0.749 119.455 120.200 0.006 0.000 2.243 418 E HA 0.727 5.144 4.350 0.111 0.000 0.260 418 E C 0.252 176.867 176.600 0.025 0.000 0.985 418 E CA -0.277 56.134 56.400 0.017 0.000 0.858 418 E CB 1.623 31.338 29.700 0.025 0.000 1.210 418 E HN 0.684 nan 8.360 nan 0.000 0.411 419 A N 1.664 124.506 122.820 0.037 0.000 3.045 419 A HA 0.169 4.556 4.320 0.111 0.000 0.244 419 A C 0.383 178.007 177.584 0.066 0.000 0.917 419 A CA -0.403 51.664 52.037 0.050 0.000 1.075 419 A CB 0.081 19.100 19.000 0.032 0.000 1.202 419 A HN 0.448 nan 8.150 nan 0.000 0.486 420 K N -0.713 119.740 120.400 0.088 0.000 2.262 420 K HA 0.098 4.485 4.320 0.111 0.000 0.200 420 K C -0.099 176.566 176.600 0.109 0.000 1.049 420 K CA 0.417 56.752 56.287 0.082 0.000 0.979 420 K CB 0.133 32.679 32.500 0.076 0.000 0.773 420 K HN 0.511 nan 8.250 nan 0.000 0.474 421 F N 3.245 123.209 119.950 0.025 0.000 2.502 421 F HA 0.058 4.652 4.527 0.111 0.000 0.371 421 F C 0.080 175.895 175.800 0.026 0.000 1.083 421 F CA -0.392 57.630 58.000 0.037 0.000 1.174 421 F CB 0.313 39.372 39.000 0.099 0.000 1.096 421 F HN -0.214 nan 8.300 nan 0.000 0.545 422 R N 6.858 127.117 120.500 -0.401 0.000 2.298 422 R HA 0.405 4.812 4.340 0.111 0.000 0.310 422 R C -0.780 175.351 176.300 -0.282 0.000 1.068 422 R CA -0.194 55.754 56.100 -0.253 0.000 0.957 422 R CB 0.710 30.868 30.300 -0.236 0.000 1.003 422 R HN 0.632 nan 8.270 nan 0.000 0.454 423 I N 5.463 125.997 120.570 -0.061 0.000 2.412 423 I HA 0.199 4.436 4.170 0.111 0.000 0.279 423 I C -1.435 174.653 176.117 -0.048 0.000 1.063 423 I CA -1.590 59.711 61.300 0.001 0.000 1.193 423 I CB 1.595 39.684 38.000 0.150 0.000 1.370 423 I HN 0.513 nan 8.210 nan 0.000 0.479 424 P HA 0.076 nan 4.420 nan 0.000 0.257 424 P C 0.063 177.317 177.300 -0.077 0.000 1.325 424 P CA 0.275 63.329 63.100 -0.077 0.000 0.850 424 P CB 0.154 31.803 31.700 -0.086 0.000 1.324 425 V N -2.769 117.090 119.914 -0.092 0.000 2.994 425 V HA 0.691 4.878 4.120 0.111 0.000 0.318 425 V C 0.541 176.561 176.094 -0.122 0.000 1.085 425 V CA -1.091 61.130 62.300 -0.132 0.000 0.998 425 V CB 1.144 32.866 31.823 -0.168 0.000 1.063 425 V HN 0.128 nan 8.190 nan 0.000 0.447 426 S N 0.449 116.059 115.700 -0.150 0.000 2.572 426 S HA 0.028 4.565 4.470 0.111 0.000 0.267 426 S C 0.669 175.198 174.600 -0.118 0.000 1.361 426 S CA 0.685 58.818 58.200 -0.112 0.000 1.009 426 S CB 0.378 63.511 63.200 -0.113 0.000 0.888 426 S HN 0.843 nan 8.310 nan 0.000 0.553 427 D N 1.377 121.719 120.400 -0.097 0.000 2.104 427 D HA -0.061 4.646 4.640 0.111 0.000 0.194 427 D C 2.027 178.165 176.300 -0.270 0.000 0.994 427 D CA 1.911 55.786 54.000 -0.208 0.000 0.830 427 D CB -0.962 39.795 40.800 -0.071 0.000 0.959 427 D HN 0.730 nan 8.370 nan 0.000 0.452 428 T N 0.538 115.088 114.554 -0.007 0.000 2.759 428 T HA -0.171 4.246 4.350 0.111 0.000 0.269 428 T C 1.906 176.625 174.700 0.031 0.000 1.042 428 T CA 1.191 63.382 62.100 0.153 0.000 1.140 428 T CB -0.106 68.841 68.868 0.132 0.000 0.864 428 T HN 0.252 nan 8.240 nan 0.000 0.455 429 Q N 0.044 119.788 119.800 -0.092 0.000 2.137 429 Q HA 0.145 4.552 4.340 0.111 0.000 0.198 429 Q C 2.688 178.605 176.000 -0.138 0.000 0.960 429 Q CA 1.121 56.839 55.803 -0.142 0.000 0.847 429 Q CB -0.190 28.403 28.738 -0.241 0.000 0.915 429 Q HN 0.524 nan 8.270 nan 0.000 0.448 430 A N 0.233 122.952 122.820 -0.168 0.000 1.877 430 A HA -0.202 4.185 4.320 0.111 0.000 0.216 430 A C 1.675 179.238 177.584 -0.034 0.000 1.186 430 A CA 1.277 53.188 52.037 -0.211 0.000 0.620 430 A CB -0.882 18.047 19.000 -0.117 0.000 0.822 430 A HN 0.345 nan 8.150 nan 0.000 0.443 431 Y N 0.160 120.586 120.300 0.210 0.000 2.081 431 Y HA -0.253 4.363 4.550 0.111 0.000 0.280 431 Y C 2.616 178.652 175.900 0.226 0.000 1.163 431 Y CA 1.569 59.856 58.100 0.312 0.000 1.135 431 Y CB -0.838 37.881 38.460 0.432 0.000 0.970 431 Y HN 0.246 nan 8.280 nan 0.000 0.498 432 R N -0.018 120.647 120.500 0.276 0.000 2.094 432 R HA -0.254 4.152 4.340 0.111 0.000 0.239 432 R C 2.238 178.570 176.300 0.053 0.000 1.137 432 R CA 2.066 58.242 56.100 0.128 0.000 0.943 432 R CB -0.560 29.708 30.300 -0.054 0.000 0.850 432 R HN 0.500 nan 8.270 nan 0.000 0.433 433 Q N -0.594 119.156 119.800 -0.082 0.000 2.084 433 Q HA -0.137 4.270 4.340 0.111 0.000 0.202 433 Q C 1.924 177.811 176.000 -0.188 0.000 0.978 433 Q CA 1.524 57.206 55.803 -0.203 0.000 0.844 433 Q CB -0.081 28.417 28.738 -0.399 0.000 0.898 433 Q HN 0.241 nan 8.270 nan 0.000 0.426 434 F N -0.469 119.500 119.950 0.031 0.000 2.186 434 F HA -0.029 4.565 4.527 0.112 0.000 0.299 434 F C 2.295 178.151 175.800 0.093 0.000 1.090 434 F CA 1.228 59.249 58.000 0.035 0.000 1.307 434 F CB -0.888 38.124 39.000 0.020 0.000 1.019 434 F HN 0.109 nan 8.300 nan 0.000 0.489 435 G N -0.980 107.981 108.800 0.268 0.000 2.598 435 G HA2 -0.200 3.827 3.960 0.111 0.000 0.215 435 G HA3 -0.200 3.827 3.960 0.111 0.000 0.215 435 G C 1.274 176.279 174.900 0.175 0.000 1.131 435 G CA 0.621 45.850 45.100 0.215 0.000 0.785 435 G HN 0.397 nan 8.290 nan 0.000 0.539 436 N N -0.705 118.083 118.700 0.148 0.000 2.282 436 N HA 0.116 4.922 4.740 0.111 0.000 0.185 436 N C 0.666 176.249 175.510 0.123 0.000 1.099 436 N CA -0.281 52.839 53.050 0.117 0.000 0.878 436 N CB 0.563 39.096 38.487 0.077 0.000 0.993 436 N HN 0.120 nan 8.380 nan 0.000 0.481 437 S N 0.290 116.094 115.700 0.172 0.000 2.661 437 S HA 0.315 4.852 4.470 0.111 0.000 0.265 437 S C 0.326 175.061 174.600 0.226 0.000 1.225 437 S CA -0.901 57.442 58.200 0.238 0.000 0.986 437 S CB 1.253 64.722 63.200 0.448 0.000 1.008 437 S HN 0.056 nan 8.310 nan 0.000 0.565 438 V N -1.438 118.609 119.914 0.221 0.000 2.966 438 V HA 0.653 4.840 4.120 0.111 0.000 0.317 438 V C -0.186 176.015 176.094 0.180 0.000 1.070 438 V CA -0.954 61.472 62.300 0.211 0.000 1.008 438 V CB 1.078 32.999 31.823 0.164 0.000 1.070 438 V HN 0.519 nan 8.190 nan 0.000 0.457 439 V N 3.141 123.157 119.914 0.170 0.000 2.427 439 V HA 0.095 4.282 4.120 0.111 0.000 0.268 439 V C 1.392 177.469 176.094 -0.029 0.000 1.046 439 V CA 0.207 62.527 62.300 0.032 0.000 0.970 439 V CB 0.790 32.629 31.823 0.027 0.000 1.001 439 V HN 0.851 nan 8.190 nan 0.000 0.476 440 V N 7.784 127.562 119.914 -0.227 0.000 2.282 440 V HA -0.153 4.033 4.120 0.111 0.000 0.249 440 V C 0.051 176.032 176.094 -0.188 0.000 1.057 440 V CA 2.561 64.717 62.300 -0.240 0.000 1.032 440 V CB -1.351 30.189 31.823 -0.472 0.000 0.645 440 V HN 0.837 nan 8.190 nan 0.000 0.447 441 P HA -0.056 nan 4.420 nan 0.000 0.226 441 P C 1.837 178.609 177.300 -0.880 0.000 1.153 441 P CA 0.966 63.800 63.100 -0.442 0.000 0.777 441 P CB -0.007 31.501 31.700 -0.320 0.000 0.794 442 V N -0.657 118.769 119.914 -0.812 0.000 2.287 442 V HA -0.226 3.961 4.120 0.111 0.000 0.248 442 V C 2.293 177.979 176.094 -0.680 0.000 1.053 442 V CA 1.972 63.770 62.300 -0.837 0.000 1.027 442 V CB -1.344 30.181 31.823 -0.497 0.000 0.646 442 V HN -0.024 nan 8.190 nan 0.000 0.447 443 F N -0.072 119.758 119.950 -0.200 0.000 2.569 443 F HA 0.204 4.799 4.527 0.113 0.000 0.295 443 F C 2.262 177.932 175.800 -0.216 0.000 1.115 443 F CA 0.717 58.663 58.000 -0.089 0.000 1.450 443 F CB -0.735 38.294 39.000 0.050 0.000 1.107 443 F HN 0.055 nan 8.300 nan 0.000 0.563 444 A N 0.357 123.100 122.820 -0.128 0.000 1.902 444 A HA -0.110 4.277 4.320 0.111 0.000 0.217 444 A C 2.443 179.912 177.584 -0.192 0.000 1.181 444 A CA 1.835 53.765 52.037 -0.179 0.000 0.623 444 A CB -1.185 17.736 19.000 -0.132 0.000 0.818 444 A HN 0.288 nan 8.150 nan 0.000 0.443 445 A N -0.681 122.015 122.820 -0.206 0.000 1.898 445 A HA 0.018 4.405 4.320 0.111 0.000 0.216 445 A C 2.224 179.759 177.584 -0.081 0.000 1.181 445 A CA 1.720 53.704 52.037 -0.089 0.000 0.620 445 A CB -0.896 18.116 19.000 0.021 0.000 0.819 445 A HN 0.383 nan 8.150 nan 0.000 0.442 446 V N -0.115 119.727 119.914 -0.119 0.000 2.343 446 V HA -0.246 3.941 4.120 0.111 0.000 0.247 446 V C 3.049 179.108 176.094 -0.057 0.000 1.051 446 V CA 1.878 64.176 62.300 -0.004 0.000 1.036 446 V CB -1.160 30.700 31.823 0.060 0.000 0.654 446 V HN 0.616 nan 8.190 nan 0.000 0.451 447 A N -0.742 121.853 122.820 -0.376 0.000 1.902 447 A HA -0.218 4.169 4.320 0.111 0.000 0.217 447 A C 2.334 179.772 177.584 -0.243 0.000 1.181 447 A CA 1.694 53.333 52.037 -0.662 0.000 0.623 447 A CB -0.448 17.828 19.000 -1.207 0.000 0.818 447 A HN 0.366 nan 8.150 nan 0.000 0.443 448 K N -0.252 120.061 120.400 -0.145 0.000 2.032 448 K HA -0.064 4.323 4.320 0.111 0.000 0.209 448 K C 1.843 178.451 176.600 0.014 0.000 1.048 448 K CA 1.305 57.564 56.287 -0.047 0.000 0.927 448 K CB -0.563 31.919 32.500 -0.029 0.000 0.712 448 K HN 0.565 nan 8.250 nan 0.000 0.441 449 L N 0.556 121.811 121.223 0.052 0.000 2.275 449 L HA -0.116 4.291 4.340 0.111 0.000 0.215 449 L C 2.208 179.261 176.870 0.306 0.000 1.119 449 L CA 0.526 55.450 54.840 0.140 0.000 0.790 449 L CB -0.126 42.002 42.059 0.115 0.000 0.919 449 L HN 0.129 nan 8.230 nan 0.000 0.443 450 L N -0.987 120.369 121.223 0.222 0.000 2.354 450 L HA -0.076 4.331 4.340 0.111 0.000 0.212 450 L C 2.411 179.325 176.870 0.072 0.000 1.091 450 L CA 0.341 55.286 54.840 0.175 0.000 0.828 450 L CB -0.176 41.946 42.059 0.105 0.000 0.973 450 L HN 0.238 nan 8.230 nan 0.000 0.461 451 E N 1.040 121.258 120.200 0.030 0.000 2.136 451 E HA -0.264 4.153 4.350 0.111 0.000 0.202 451 E C -0.769 175.850 176.600 0.032 0.000 1.019 451 E CA 1.905 58.312 56.400 0.012 0.000 0.819 451 E CB -0.486 29.233 29.700 0.031 0.000 0.739 451 E HN 0.332 nan 8.360 nan 0.000 0.458 452 P HA -0.079 nan 4.420 nan 0.000 0.218 452 P C 0.838 178.171 177.300 0.054 0.000 1.152 452 P CA 1.130 64.262 63.100 0.054 0.000 0.826 452 P CB 0.090 31.824 31.700 0.057 0.000 0.790 453 K N 0.061 120.507 120.400 0.077 0.000 2.009 453 K HA -0.076 4.311 4.320 0.111 0.000 0.210 453 K C 2.051 178.670 176.600 0.031 0.000 1.049 453 K CA 1.343 57.678 56.287 0.079 0.000 0.929 453 K CB -1.475 31.121 32.500 0.160 0.000 0.714 453 K HN 0.142 nan 8.250 nan 0.000 0.440 454 I N 0.699 121.253 120.570 -0.026 0.000 2.208 454 I HA -0.343 3.893 4.170 0.111 0.000 0.245 454 I C 2.054 178.162 176.117 -0.015 0.000 1.097 454 I CA 1.373 62.610 61.300 -0.104 0.000 1.363 454 I CB -0.208 37.577 38.000 -0.359 0.000 1.051 454 I HN 0.140 nan 8.210 nan 0.000 0.413 455 K N 0.262 120.676 120.400 0.023 0.000 2.032 455 K HA -0.231 4.156 4.320 0.111 0.000 0.209 455 K C 2.242 178.872 176.600 0.051 0.000 1.048 455 K CA 1.396 57.720 56.287 0.061 0.000 0.927 455 K CB -0.175 32.362 32.500 0.062 0.000 0.712 455 K HN 0.335 nan 8.250 nan 0.000 0.441 456 Q N -0.084 119.739 119.800 0.039 0.000 2.045 456 Q HA -0.221 4.186 4.340 0.111 0.000 0.206 456 Q C 2.247 178.267 176.000 0.033 0.000 0.991 456 Q CA 1.847 57.670 55.803 0.032 0.000 0.851 456 Q CB -0.255 28.500 28.738 0.028 0.000 0.911 456 Q HN 0.380 nan 8.270 nan 0.000 0.418 457 A N 0.207 123.047 122.820 0.032 0.000 1.883 457 A HA -0.166 4.220 4.320 0.111 0.000 0.217 457 A C 2.341 179.953 177.584 0.047 0.000 1.186 457 A CA 1.729 53.785 52.037 0.032 0.000 0.624 457 A CB -0.863 18.150 19.000 0.022 0.000 0.822 457 A HN 0.246 nan 8.150 nan 0.000 0.444 458 V N -0.202 119.754 119.914 0.071 0.000 2.287 458 V HA -0.266 3.921 4.120 0.111 0.000 0.248 458 V C 3.057 179.193 176.094 0.070 0.000 1.053 458 V CA 2.066 64.423 62.300 0.096 0.000 1.027 458 V CB -1.229 30.681 31.823 0.145 0.000 0.646 458 V HN 0.636 nan 8.190 nan 0.000 0.447 459 A N -0.591 122.263 122.820 0.058 0.000 1.933 459 A HA -0.138 4.249 4.320 0.111 0.000 0.218 459 A C 2.228 179.831 177.584 0.032 0.000 1.175 459 A CA 1.620 53.683 52.037 0.044 0.000 0.628 459 A CB -0.502 18.520 19.000 0.037 0.000 0.814 459 A HN 0.492 nan 8.150 nan 0.000 0.444 460 L N -0.374 120.866 121.223 0.028 0.000 1.989 460 L HA -0.267 4.140 4.340 0.111 0.000 0.211 460 L C 2.881 179.762 176.870 0.019 0.000 1.071 460 L CA 2.163 57.014 54.840 0.018 0.000 0.749 460 L CB -0.418 41.649 42.059 0.012 0.000 0.890 460 L HN 0.624 nan 8.230 nan 0.000 0.431 461 R N -0.383 120.132 120.500 0.025 0.000 2.193 461 R HA -0.110 4.297 4.340 0.111 0.000 0.213 461 R C 1.803 178.119 176.300 0.028 0.000 1.055 461 R CA 0.821 56.935 56.100 0.024 0.000 0.995 461 R CB -0.366 29.950 30.300 0.027 0.000 0.893 461 R HN 0.403 nan 8.270 nan 0.000 0.459 462 Q N 0.779 120.600 119.800 0.035 0.000 2.451 462 Q HA 0.049 4.455 4.340 0.111 0.000 0.206 462 Q C -0.681 175.333 176.000 0.023 0.000 0.947 462 Q CA 0.321 56.144 55.803 0.033 0.000 0.937 462 Q CB 0.072 28.834 28.738 0.041 0.000 1.025 462 Q HN 0.363 nan 8.270 nan 0.000 0.511 463 E N 0.000 120.212 120.200 0.020 0.000 2.725 463 E HA 0.000 4.417 4.350 0.111 0.000 0.291 463 E CA 0.000 56.408 56.400 0.013 0.000 0.976 463 E CB 0.000 29.706 29.700 0.010 0.000 0.812 463 E HN 0.000 nan 8.360 nan 0.000 0.440