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 2wf1_1_A DATA FIRST_RESID 62 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PQVTVRANIA DATA SEQUENCE AITESDKFFI QGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGXXXX XXXXXXXASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.652 176.600 0.086 0.000 1.382 62 E CA 0.000 56.440 56.400 0.067 0.000 0.976 62 E CB 0.000 29.741 29.700 0.069 0.000 0.812 63 M N 1.367 121.013 119.600 0.077 0.000 2.509 63 M HA 0.184 4.665 4.480 0.001 0.000 0.250 63 M C 0.430 176.766 176.300 0.060 0.000 1.132 63 M CA 0.203 55.554 55.300 0.086 0.000 1.080 63 M CB 0.873 33.529 32.600 0.092 0.000 1.408 63 M HN -0.157 nan 8.290 nan 0.000 0.484 64 V N 2.287 122.225 119.914 0.040 0.000 2.673 64 V HA -0.099 4.021 4.120 0.001 0.000 0.303 64 V C 0.618 176.711 176.094 -0.001 0.000 1.046 64 V CA 0.723 63.035 62.300 0.020 0.000 1.126 64 V CB 0.452 32.279 31.823 0.006 0.000 0.934 64 V HN 0.570 nan 8.190 nan 0.000 0.487 65 D N 2.941 123.338 120.400 -0.005 0.000 2.870 65 D HA -0.179 4.461 4.640 0.001 0.000 0.228 65 D C 0.867 177.135 176.300 -0.054 0.000 1.147 65 D CA 1.090 55.075 54.000 -0.025 0.000 0.757 65 D CB -0.858 39.922 40.800 -0.033 0.000 1.091 65 D HN 0.876 nan 8.370 nan 0.000 0.429 66 N N -0.149 118.532 118.700 -0.032 0.000 2.336 66 N HA 0.056 4.796 4.740 0.001 0.000 0.189 66 N C 0.375 175.866 175.510 -0.032 0.000 1.113 66 N CA 0.107 53.133 53.050 -0.041 0.000 0.858 66 N CB 0.015 38.526 38.487 0.040 0.000 0.970 66 N HN 0.389 nan 8.380 nan 0.000 0.471 67 L N 0.393 121.592 121.223 -0.040 0.000 2.325 67 L HA 0.562 4.903 4.340 0.001 0.000 0.278 67 L C 0.352 177.137 176.870 -0.142 0.000 1.023 67 L CA -0.860 53.939 54.840 -0.069 0.000 0.811 67 L CB 1.490 43.554 42.059 0.008 0.000 1.249 67 L HN -0.059 nan 8.230 nan 0.000 0.431 68 R N 1.014 121.267 120.500 -0.412 0.000 2.905 68 R HA 0.891 5.231 4.340 0.001 0.000 0.260 68 R C -0.538 175.318 176.300 -0.741 0.000 1.086 68 R CA -0.886 54.912 56.100 -0.504 0.000 0.978 68 R CB 2.122 32.116 30.300 -0.510 0.000 1.215 68 R HN 0.828 nan 8.270 nan 0.000 0.480 69 G N 0.240 108.778 108.800 -0.436 0.000 2.349 69 G HA2 0.294 4.255 3.960 0.001 0.000 0.294 69 G HA3 0.294 4.255 3.960 0.001 0.000 0.294 69 G C -1.751 173.075 174.900 -0.123 0.000 1.380 69 G CA -0.793 44.149 45.100 -0.262 0.000 0.811 69 G HN 0.224 nan 8.290 nan 0.000 0.519 70 K N 0.307 120.675 120.400 -0.054 0.000 2.259 70 K HA 0.622 4.942 4.320 0.001 0.000 0.252 70 K C 0.060 176.598 176.600 -0.103 0.000 0.936 70 K CA -0.646 55.608 56.287 -0.055 0.000 0.810 70 K CB 2.168 34.669 32.500 0.002 0.000 1.143 70 K HN 0.521 nan 8.250 nan 0.000 0.427 71 S N 0.746 116.395 115.700 -0.085 0.000 2.563 71 S HA 0.135 4.606 4.470 0.001 0.000 0.294 71 S C 1.207 175.788 174.600 -0.031 0.000 1.279 71 S CA 1.515 59.677 58.200 -0.063 0.000 1.069 71 S CB -0.375 62.813 63.200 -0.019 0.000 0.828 71 S HN 0.882 nan 8.310 nan 0.000 0.497 72 G N 3.938 112.730 108.800 -0.014 0.000 2.179 72 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 72 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 72 G C 0.324 175.241 174.900 0.029 0.000 0.977 72 G CA 0.657 45.767 45.100 0.017 0.000 0.641 72 G HN 0.752 nan 8.290 nan 0.000 0.533 73 Q N -0.506 119.309 119.800 0.026 0.000 2.118 73 Q HA 0.476 4.817 4.340 0.001 0.000 0.219 73 Q C 0.949 177.063 176.000 0.189 0.000 0.794 73 Q CA 0.185 56.061 55.803 0.122 0.000 1.035 73 Q CB 1.689 30.497 28.738 0.116 0.000 1.177 73 Q HN 1.706 nan 8.270 nan 0.000 0.478 74 G N 0.830 109.642 108.800 0.020 0.000 2.707 74 G HA2 -0.229 3.732 3.960 0.001 0.000 0.686 74 G HA3 -0.229 3.732 3.960 0.001 0.000 0.686 74 G C -1.401 173.415 174.900 -0.140 0.000 1.315 74 G CA -0.971 44.117 45.100 -0.020 0.000 0.832 74 G HN 0.127 nan 8.290 nan 0.000 0.573 75 Y N -0.041 120.227 120.300 -0.054 0.000 2.393 75 Y HA 0.698 5.248 4.550 0.001 0.000 0.341 75 Y C 0.546 176.399 175.900 -0.077 0.000 0.988 75 Y CA -0.433 57.614 58.100 -0.089 0.000 1.078 75 Y CB 1.988 40.390 38.460 -0.097 0.000 1.203 75 Y HN 0.834 nan 8.280 nan 0.000 0.453 76 Y N 0.149 120.491 120.300 0.070 0.000 2.570 76 Y HA 0.844 5.394 4.550 0.000 0.000 0.345 76 Y C -1.610 174.318 175.900 0.046 0.000 1.014 76 Y CA -1.728 56.382 58.100 0.015 0.000 1.063 76 Y CB 1.001 39.495 38.460 0.057 0.000 1.272 76 Y HN 0.443 nan 8.280 nan 0.000 0.477 77 V N 1.701 121.740 119.914 0.209 0.000 2.864 77 V HA 0.408 4.528 4.120 0.001 0.000 0.314 77 V C -0.726 175.486 176.094 0.197 0.000 1.073 77 V CA -0.872 61.510 62.300 0.136 0.000 0.956 77 V CB 1.802 33.645 31.823 0.034 0.000 1.023 77 V HN 0.989 nan 8.190 nan 0.000 0.435 78 E N 5.021 125.336 120.200 0.190 0.000 2.289 78 E HA 0.480 4.830 4.350 0.001 0.000 0.278 78 E C -0.850 175.805 176.600 0.092 0.000 1.032 78 E CA -0.246 56.258 56.400 0.174 0.000 0.854 78 E CB 0.900 30.731 29.700 0.218 0.000 1.046 78 E HN 0.678 nan 8.360 nan 0.000 0.409 79 M N 1.923 121.560 119.600 0.061 0.000 2.631 79 M HA 0.331 4.812 4.480 0.001 0.000 0.288 79 M C -0.600 175.717 176.300 0.028 0.000 1.260 79 M CA -0.956 54.352 55.300 0.013 0.000 0.842 79 M CB 2.472 35.051 32.600 -0.036 0.000 1.743 79 M HN 0.546 nan 8.290 nan 0.000 0.461 80 T N -0.781 113.784 114.554 0.018 0.000 2.887 80 T HA 0.829 5.179 4.350 0.001 0.000 0.288 80 T C -0.959 173.759 174.700 0.031 0.000 1.021 80 T CA -0.732 61.383 62.100 0.025 0.000 1.000 80 T CB 1.551 70.432 68.868 0.022 0.000 1.034 80 T HN 0.421 nan 8.240 nan 0.000 0.467 81 V N 1.897 121.817 119.914 0.009 0.000 2.656 81 V HA 0.885 5.006 4.120 0.001 0.000 0.307 81 V C 0.835 176.965 176.094 0.061 0.000 1.051 81 V CA 0.355 62.641 62.300 -0.023 0.000 0.893 81 V CB 0.928 32.573 31.823 -0.296 0.000 0.999 81 V HN 1.673 nan 8.190 nan 0.000 0.426 82 G N 3.165 112.038 108.800 0.122 0.000 2.756 82 G HA2 0.063 4.024 3.960 0.001 0.000 0.678 82 G HA3 0.063 4.024 3.960 0.001 0.000 0.678 82 G C -0.424 174.551 174.900 0.125 0.000 1.349 82 G CA -0.070 45.145 45.100 0.192 0.000 0.847 82 G HN 1.242 nan 8.290 nan 0.000 0.548 83 S N 1.477 117.248 115.700 0.118 0.000 2.707 83 S HA 0.768 5.238 4.470 0.001 0.000 0.303 83 S C -2.214 172.425 174.600 0.066 0.000 1.132 83 S CA -0.559 57.687 58.200 0.078 0.000 1.046 83 S CB 1.856 65.097 63.200 0.068 0.000 1.004 83 S HN 0.732 nan 8.310 nan 0.000 0.483 84 P HA 0.299 nan 4.420 nan 0.000 0.272 84 P C -2.893 174.436 177.300 0.049 0.000 1.230 84 P CA -1.572 61.551 63.100 0.040 0.000 0.788 84 P CB -0.719 30.995 31.700 0.025 0.000 0.949 85 P HA 0.113 nan 4.420 nan 0.000 0.267 85 P C -0.522 176.802 177.300 0.040 0.000 1.209 85 P CA 0.568 63.693 63.100 0.042 0.000 0.763 85 P CB 0.169 31.885 31.700 0.027 0.000 0.816 86 Q N 1.561 121.392 119.800 0.052 0.000 2.325 86 Q HA 0.323 4.664 4.340 0.001 0.000 0.262 86 Q C -0.269 175.749 176.000 0.031 0.000 0.968 86 Q CA -0.464 55.366 55.803 0.044 0.000 0.877 86 Q CB 1.059 29.849 28.738 0.087 0.000 1.253 86 Q HN 0.341 nan 8.270 nan 0.000 0.448 87 T N 3.801 118.369 114.554 0.022 0.000 2.832 87 T HA 0.489 4.839 4.350 0.001 0.000 0.296 87 T C -0.210 174.506 174.700 0.028 0.000 0.968 87 T CA -0.166 61.951 62.100 0.028 0.000 1.107 87 T CB 0.278 69.165 68.868 0.032 0.000 0.916 87 T HN 0.327 nan 8.240 nan 0.000 0.517 88 L N 3.226 124.472 121.223 0.039 0.000 2.393 88 L HA 0.471 4.811 4.340 0.001 0.000 0.260 88 L C -0.126 176.781 176.870 0.063 0.000 1.002 88 L CA -1.053 53.811 54.840 0.040 0.000 0.818 88 L CB 2.319 44.399 42.059 0.035 0.000 1.369 88 L HN 0.563 nan 8.230 nan 0.000 0.412 89 N N 2.266 120.990 118.700 0.040 0.000 2.434 89 N HA 0.525 5.266 4.740 0.001 0.000 0.272 89 N C -1.184 174.392 175.510 0.109 0.000 1.040 89 N CA -0.555 52.525 53.050 0.049 0.000 0.956 89 N CB 1.366 39.702 38.487 -0.252 0.000 1.108 89 N HN 0.239 nan 8.380 nan 0.000 0.481 90 I N 2.985 123.651 120.570 0.161 0.000 2.418 90 I HA 0.222 4.393 4.170 0.001 0.000 0.287 90 I C -0.068 176.073 176.117 0.041 0.000 1.008 90 I CA -0.674 60.697 61.300 0.118 0.000 1.104 90 I CB 1.508 39.571 38.000 0.105 0.000 1.264 90 I HN 0.485 nan 8.210 nan 0.000 0.438 91 L N 7.699 128.816 121.223 -0.177 0.000 2.455 91 L HA 0.229 4.570 4.340 0.001 0.000 0.272 91 L C 0.120 176.858 176.870 -0.221 0.000 1.174 91 L CA -0.321 54.294 54.840 -0.374 0.000 0.869 91 L CB 0.881 42.311 42.059 -1.047 0.000 1.130 91 L HN 0.501 nan 8.230 nan 0.000 0.474 92 V N 1.672 121.497 119.914 -0.150 0.000 2.385 92 V HA 0.413 4.534 4.120 0.001 0.000 0.269 92 V C -0.513 175.488 176.094 -0.155 0.000 1.043 92 V CA -0.532 61.672 62.300 -0.159 0.000 0.906 92 V CB 1.172 32.904 31.823 -0.152 0.000 0.995 92 V HN 0.797 nan 8.190 nan 0.000 0.467 93 D N 3.825 124.134 120.400 -0.153 0.000 2.440 93 D HA 0.312 4.953 4.640 0.001 0.000 0.252 93 D C 1.133 177.394 176.300 -0.065 0.000 1.180 93 D CA 0.191 54.130 54.000 -0.101 0.000 0.894 93 D CB 1.921 42.666 40.800 -0.091 0.000 1.111 93 D HN 0.799 nan 8.370 nan 0.000 0.544 94 T N -0.108 114.413 114.554 -0.056 0.000 3.160 94 T HA 0.125 4.476 4.350 0.001 0.000 0.257 94 T C 1.495 176.325 174.700 0.217 0.000 1.147 94 T CA 0.349 62.474 62.100 0.043 0.000 1.064 94 T CB 0.144 68.924 68.868 -0.147 0.000 0.949 94 T HN 0.301 nan 8.240 nan 0.000 0.526 95 G N 0.741 109.629 108.800 0.146 0.000 3.189 95 G HA2 0.450 4.411 3.960 0.001 0.000 0.225 95 G HA3 0.450 4.411 3.960 0.001 0.000 0.225 95 G C 0.307 175.341 174.900 0.225 0.000 1.159 95 G CA 0.129 45.357 45.100 0.213 0.000 0.763 95 G HN 0.787 nan 8.290 nan 0.000 0.549 96 S N -2.083 113.701 115.700 0.141 0.000 2.752 96 S HA 0.638 5.109 4.470 0.001 0.000 0.284 96 S C -0.101 174.541 174.600 0.071 0.000 1.189 96 S CA -0.171 58.105 58.200 0.127 0.000 0.835 96 S CB 1.640 65.016 63.200 0.293 0.000 1.192 96 S HN -0.050 nan 8.310 nan 0.000 0.506 97 S N 0.073 115.821 115.700 0.080 0.000 2.960 97 S HA 0.389 4.860 4.470 0.001 0.000 0.256 97 S C -0.637 174.050 174.600 0.145 0.000 1.017 97 S CA -0.435 57.810 58.200 0.075 0.000 1.144 97 S CB -0.322 62.892 63.200 0.023 0.000 1.109 97 S HN 0.668 nan 8.310 nan 0.000 0.638 98 N N 1.308 120.133 118.700 0.208 0.000 2.430 98 N HA 0.455 5.196 4.740 0.001 0.000 0.292 98 N C -1.256 174.454 175.510 0.333 0.000 1.051 98 N CA -0.414 52.803 53.050 0.279 0.000 0.917 98 N CB 1.019 39.717 38.487 0.352 0.000 1.164 98 N HN 0.285 nan 8.380 nan 0.000 0.484 99 F N 2.212 122.233 119.950 0.119 0.000 2.404 99 F HA 0.645 5.172 4.527 0.000 0.000 0.358 99 F C -0.307 175.490 175.800 -0.005 0.000 1.120 99 F CA -0.615 57.406 58.000 0.035 0.000 1.144 99 F CB 0.356 39.372 39.000 0.027 0.000 1.133 99 F HN 0.452 nan 8.300 nan 0.000 0.495 100 A N 5.768 128.399 122.820 -0.315 0.000 2.515 100 A HA 0.746 5.067 4.320 0.001 0.000 0.298 100 A C -1.479 175.797 177.584 -0.513 0.000 1.059 100 A CA -0.517 51.172 52.037 -0.579 0.000 0.698 100 A CB 1.732 20.170 19.000 -0.937 0.000 1.289 100 A HN 1.003 nan 8.150 nan 0.000 0.404 101 V N -0.619 119.029 119.914 -0.444 0.000 2.841 101 V HA 0.911 5.031 4.120 0.001 0.000 0.310 101 V C 0.384 176.477 176.094 -0.002 0.000 1.090 101 V CA -0.251 61.941 62.300 -0.180 0.000 0.930 101 V CB 1.214 32.873 31.823 -0.272 0.000 1.014 101 V HN 1.814 nan 8.190 nan 0.000 0.425 102 G N 1.773 110.677 108.800 0.174 0.000 2.265 102 G HA2 0.509 4.470 3.960 0.001 0.000 0.240 102 G HA3 0.509 4.470 3.960 0.001 0.000 0.240 102 G C 0.541 175.529 174.900 0.146 0.000 1.270 102 G CA 0.243 45.433 45.100 0.150 0.000 0.901 102 G HN 2.056 nan 8.290 nan 0.000 0.507 103 A N 1.264 124.136 122.820 0.086 0.000 2.630 103 A HA 0.780 5.101 4.320 0.001 0.000 0.287 103 A C 0.614 178.145 177.584 -0.089 0.000 1.040 103 A CA 0.828 52.934 52.037 0.115 0.000 0.971 103 A CB 0.125 19.172 19.000 0.079 0.000 1.241 103 A HN 1.965 nan 8.150 nan 0.000 0.558 104 A N -0.010 122.580 122.820 -0.383 0.000 2.606 104 A HA 0.769 5.090 4.320 0.001 0.000 0.293 104 A C -3.340 173.701 177.584 -0.906 0.000 1.082 104 A CA -1.398 50.236 52.037 -0.672 0.000 0.685 104 A CB 0.556 19.399 19.000 -0.262 0.000 1.284 104 A HN 0.002 nan 8.150 nan 0.000 0.408 105 P HA 0.277 nan 4.420 nan 0.000 0.266 105 P C -0.813 176.367 177.300 -0.201 0.000 1.195 105 P CA 0.584 63.389 63.100 -0.492 0.000 0.768 105 P CB 0.228 31.780 31.700 -0.246 0.000 0.838 106 H N 2.884 121.812 119.070 -0.237 0.000 2.996 106 H HA 0.218 4.775 4.556 0.001 0.000 0.368 106 H C -2.135 173.072 175.328 -0.202 0.000 1.185 106 H CA -1.880 54.044 56.048 -0.207 0.000 1.160 106 H CB 2.156 31.790 29.762 -0.214 0.000 1.820 106 H HN 0.133 nan 8.280 nan 0.000 0.547 107 P HA -0.065 nan 4.420 nan 0.000 0.218 107 P C 0.840 178.133 177.300 -0.011 0.000 1.148 107 P CA 1.369 64.250 63.100 -0.366 0.000 0.822 107 P CB 0.006 31.312 31.700 -0.656 0.000 0.784 108 F N -2.006 118.010 119.950 0.111 0.000 2.727 108 F HA 0.190 4.717 4.527 0.001 0.000 0.302 108 F C 0.840 176.460 175.800 -0.300 0.000 1.097 108 F CA -0.627 57.345 58.000 -0.047 0.000 1.330 108 F CB 0.215 39.222 39.000 0.012 0.000 1.084 108 F HN -0.225 nan 8.300 nan 0.000 0.578 109 L N 0.190 121.358 121.223 -0.092 0.000 2.272 109 L HA 0.250 4.590 4.340 0.001 0.000 0.289 109 L C 0.822 177.637 176.870 -0.090 0.000 1.032 109 L CA -0.353 54.324 54.840 -0.271 0.000 0.810 109 L CB 1.161 43.038 42.059 -0.303 0.000 1.205 109 L HN 0.193 nan 8.230 nan 0.000 0.422 110 H N 2.833 121.857 119.070 -0.076 0.000 2.470 110 H HA 0.050 4.607 4.556 0.001 0.000 0.289 110 H C 0.247 175.559 175.328 -0.027 0.000 1.033 110 H CA 0.276 56.298 56.048 -0.045 0.000 1.331 110 H CB 0.346 30.067 29.762 -0.068 0.000 1.414 110 H HN 0.516 nan 8.280 nan 0.000 0.545 111 R N -0.599 119.949 120.500 0.080 0.000 2.733 111 R HA 0.359 4.699 4.340 0.001 0.000 0.272 111 R C -1.942 174.406 176.300 0.079 0.000 1.029 111 R CA -1.072 55.037 56.100 0.016 0.000 0.888 111 R CB 1.441 31.722 30.300 -0.031 0.000 1.251 111 R HN 0.089 nan 8.270 nan 0.000 0.464 112 Y N -2.272 118.009 120.300 -0.031 0.000 2.670 112 Y HA 0.492 5.043 4.550 0.002 0.000 0.334 112 Y C -1.593 174.341 175.900 0.058 0.000 1.185 112 Y CA -1.705 56.385 58.100 -0.017 0.000 1.053 112 Y CB 0.672 39.103 38.460 -0.049 0.000 1.298 112 Y HN 0.601 nan 8.280 nan 0.000 0.459 113 Y N 2.836 123.198 120.300 0.105 0.000 2.496 113 Y HA 0.316 4.866 4.550 -0.000 0.000 0.334 113 Y C -0.564 175.358 175.900 0.037 0.000 1.080 113 Y CA -0.663 57.443 58.100 0.009 0.000 1.355 113 Y CB 0.777 39.226 38.460 -0.018 0.000 1.193 113 Y HN 0.687 nan 8.280 nan 0.000 0.523 114 Q N 7.227 126.942 119.800 -0.142 0.000 2.466 114 Q HA 0.287 4.628 4.340 0.001 0.000 0.242 114 Q C 0.850 176.550 176.000 -0.500 0.000 1.046 114 Q CA -0.459 55.181 55.803 -0.271 0.000 0.841 114 Q CB 1.124 29.753 28.738 -0.182 0.000 1.193 114 Q HN 0.800 nan 8.270 nan 0.000 0.508 115 R N 1.152 121.176 120.500 -0.794 0.000 2.120 115 R HA -0.182 4.159 4.340 0.001 0.000 0.234 115 R C 2.146 178.155 176.300 -0.486 0.000 1.123 115 R CA 1.334 56.857 56.100 -0.961 0.000 0.975 115 R CB 0.140 29.638 30.300 -1.337 0.000 0.866 115 R HN 0.613 nan 8.270 nan 0.000 0.446 116 Q N 0.950 120.563 119.800 -0.311 0.000 2.291 116 Q HA -0.137 4.203 4.340 0.001 0.000 0.205 116 Q C 1.496 177.442 176.000 -0.090 0.000 0.970 116 Q CA 1.425 57.138 55.803 -0.151 0.000 0.876 116 Q CB -0.077 28.598 28.738 -0.105 0.000 0.935 116 Q HN 0.427 nan 8.270 nan 0.000 0.455 117 L N 0.947 122.108 121.223 -0.104 0.000 2.592 117 L HA 0.216 4.557 4.340 0.001 0.000 0.227 117 L C 0.871 177.738 176.870 -0.005 0.000 1.127 117 L CA -0.148 54.663 54.840 -0.047 0.000 0.884 117 L CB 0.383 42.411 42.059 -0.051 0.000 1.065 117 L HN -0.002 nan 8.230 nan 0.000 0.457 118 S N -0.599 115.103 115.700 0.004 0.000 2.438 118 S HA 0.187 4.658 4.470 0.001 0.000 0.316 118 S C 1.167 175.838 174.600 0.118 0.000 1.084 118 S CA -0.494 57.758 58.200 0.088 0.000 1.107 118 S CB 1.264 64.568 63.200 0.172 0.000 0.981 118 S HN 0.298 nan 8.310 nan 0.000 0.466 119 S N 2.953 118.711 115.700 0.097 0.000 2.489 119 S HA -0.078 4.393 4.470 0.001 0.000 0.228 119 S C 1.450 176.112 174.600 0.105 0.000 0.995 119 S CA 1.032 59.284 58.200 0.088 0.000 0.934 119 S CB -0.649 62.586 63.200 0.058 0.000 0.771 119 S HN 0.831 nan 8.310 nan 0.000 0.522 120 T N -2.191 112.440 114.554 0.128 0.000 3.086 120 T HA 0.205 4.556 4.350 0.001 0.000 0.250 120 T C 0.297 175.089 174.700 0.154 0.000 1.074 120 T CA -0.535 61.635 62.100 0.116 0.000 0.988 120 T CB -0.721 68.210 68.868 0.105 0.000 0.988 120 T HN 0.456 nan 8.240 nan 0.000 0.530 121 Y N 3.097 123.448 120.300 0.086 0.000 2.511 121 Y HA 0.410 4.960 4.550 -0.000 0.000 0.332 121 Y C 0.393 176.334 175.900 0.068 0.000 1.177 121 Y CA -1.108 57.052 58.100 0.101 0.000 1.422 121 Y CB 0.490 39.001 38.460 0.085 0.000 1.271 121 Y HN 0.005 nan 8.280 nan 0.000 0.550 122 R N 5.583 125.666 120.500 -0.696 0.000 2.513 122 R HA 0.189 4.530 4.340 0.001 0.000 0.301 122 R C -1.693 174.079 176.300 -0.881 0.000 0.968 122 R CA -0.714 54.997 56.100 -0.647 0.000 0.872 122 R CB 1.110 31.261 30.300 -0.249 0.000 1.177 122 R HN 0.865 nan 8.270 nan 0.000 0.444 123 D N 4.059 124.032 120.400 -0.712 0.000 2.351 123 D HA 0.090 4.730 4.640 0.001 0.000 0.251 123 D C 0.876 177.101 176.300 -0.124 0.000 1.137 123 D CA -0.142 53.676 54.000 -0.303 0.000 0.879 123 D CB 1.087 41.867 40.800 -0.033 0.000 1.181 123 D HN 0.574 nan 8.370 nan 0.000 0.448 124 L N 3.550 124.748 121.223 -0.041 0.000 2.592 124 L HA 0.209 4.549 4.340 0.001 0.000 0.227 124 L C 0.822 177.703 176.870 0.019 0.000 1.127 124 L CA -0.132 54.704 54.840 -0.006 0.000 0.884 124 L CB -0.163 41.908 42.059 0.021 0.000 1.065 124 L HN 0.463 nan 8.230 nan 0.000 0.457 125 R N 0.904 121.423 120.500 0.033 0.000 3.264 125 R HA -0.202 4.139 4.340 0.001 0.000 0.251 125 R C -0.299 176.027 176.300 0.044 0.000 0.971 125 R CA 0.441 56.566 56.100 0.041 0.000 0.658 125 R CB -1.465 28.851 30.300 0.026 0.000 1.095 125 R HN 0.141 nan 8.270 nan 0.000 0.443 126 K N -0.235 120.200 120.400 0.058 0.000 2.561 126 K HA 0.462 4.782 4.320 0.001 0.000 0.254 126 K C -0.336 176.311 176.600 0.078 0.000 0.942 126 K CA 0.005 56.327 56.287 0.059 0.000 0.818 126 K CB 1.874 34.406 32.500 0.053 0.000 1.306 126 K HN 0.171 nan 8.250 nan 0.000 0.435 127 G N 1.210 110.054 108.800 0.073 0.000 2.477 127 G HA2 0.630 4.590 3.960 0.001 0.000 0.304 127 G HA3 0.630 4.590 3.960 0.001 0.000 0.304 127 G C -1.264 173.695 174.900 0.098 0.000 1.175 127 G CA -0.475 44.681 45.100 0.093 0.000 0.907 127 G HN 0.562 nan 8.290 nan 0.000 0.509 128 V N 0.406 120.399 119.914 0.132 0.000 2.932 128 V HA 0.703 4.823 4.120 0.001 0.000 0.307 128 V C -2.067 174.073 176.094 0.075 0.000 1.147 128 V CA -0.966 61.396 62.300 0.103 0.000 0.951 128 V CB 1.971 33.876 31.823 0.137 0.000 1.031 128 V HN 0.870 nan 8.190 nan 0.000 0.426 129 Y N 5.250 125.423 120.300 -0.212 0.000 2.391 129 Y HA 0.811 5.361 4.550 0.001 0.000 0.341 129 Y C -1.329 174.196 175.900 -0.624 0.000 0.965 129 Y CA -0.771 57.105 58.100 -0.373 0.000 1.067 129 Y CB 2.219 40.542 38.460 -0.229 0.000 1.199 129 Y HN 0.453 nan 8.280 nan 0.000 0.450 130 V N 8.818 127.708 119.914 -1.707 0.000 2.462 130 V HA 0.418 4.539 4.120 0.001 0.000 0.288 130 V C -2.584 172.432 176.094 -1.797 0.000 1.020 130 V CA -1.561 59.694 62.300 -1.742 0.000 0.857 130 V CB 1.747 32.406 31.823 -1.940 0.000 1.013 130 V HN 0.685 nan 8.190 nan 0.000 0.431 131 P HA 0.474 nan 4.420 nan 0.000 0.297 131 P C -1.420 175.490 177.300 -0.650 0.000 1.319 131 P CA -0.289 62.307 63.100 -0.839 0.000 0.810 131 P CB 1.117 32.525 31.700 -0.487 0.000 0.947 132 Y N 0.182 120.361 120.300 -0.202 0.000 2.593 132 Y HA 0.277 4.828 4.550 0.001 0.000 0.330 132 Y C 2.415 178.297 175.900 -0.029 0.000 1.223 132 Y CA -0.401 57.655 58.100 -0.074 0.000 1.350 132 Y CB -0.239 38.232 38.460 0.019 0.000 1.499 132 Y HN 0.206 nan 8.280 nan 0.000 0.554 133 T N -0.536 114.130 114.554 0.187 0.000 2.684 133 T HA -0.213 4.138 4.350 0.001 0.000 0.267 133 T C 0.437 175.200 174.700 0.106 0.000 1.036 133 T CA 1.401 63.557 62.100 0.093 0.000 1.148 133 T CB -0.175 68.725 68.868 0.053 0.000 0.863 133 T HN 0.469 nan 8.240 nan 0.000 0.436 134 Q N 0.194 120.084 119.800 0.151 0.000 2.333 134 Q HA 0.477 4.818 4.340 0.001 0.000 0.268 134 Q C -0.272 175.885 176.000 0.260 0.000 1.007 134 Q CA -0.228 55.669 55.803 0.156 0.000 0.810 134 Q CB 1.176 29.983 28.738 0.116 0.000 1.264 134 Q HN 0.484 nan 8.270 nan 0.000 0.452 135 G N 2.823 111.768 108.800 0.242 0.000 2.712 135 G HA2 -0.165 3.796 3.960 0.001 0.000 0.686 135 G HA3 -0.165 3.796 3.960 0.001 0.000 0.686 135 G C -1.413 173.641 174.900 0.257 0.000 1.321 135 G CA -0.221 45.074 45.100 0.325 0.000 0.813 135 G HN 0.802 nan 8.290 nan 0.000 0.599 136 K N -0.474 120.014 120.400 0.147 0.000 2.556 136 K HA 0.789 5.109 4.320 0.001 0.000 0.274 136 K C -0.535 175.991 176.600 -0.123 0.000 0.966 136 K CA -1.046 55.137 56.287 -0.174 0.000 0.865 136 K CB 2.184 34.576 32.500 -0.180 0.000 1.444 136 K HN 1.501 nan 8.250 nan 0.000 0.433 137 W N 0.645 121.725 121.300 -0.367 0.000 3.062 137 W HA 0.531 5.193 4.660 0.002 0.000 0.336 137 W C -1.480 174.958 176.519 -0.136 0.000 1.224 137 W CA -0.774 56.414 57.345 -0.261 0.000 1.159 137 W CB 1.060 30.240 29.460 -0.467 0.000 1.454 137 W HN 0.871 nan 8.180 nan 0.000 0.569 138 E N 1.246 121.694 120.200 0.414 0.000 2.343 138 E HA 0.841 5.191 4.350 0.001 0.000 0.270 138 E C -0.590 176.277 176.600 0.445 0.000 0.895 138 E CA -0.885 55.744 56.400 0.381 0.000 0.767 138 E CB 2.675 32.524 29.700 0.249 0.000 1.248 138 E HN 0.775 nan 8.360 nan 0.000 0.440 139 G N 0.646 109.686 108.800 0.399 0.000 2.619 139 G HA2 0.388 4.349 3.960 0.001 0.000 0.305 139 G HA3 0.388 4.349 3.960 0.001 0.000 0.305 139 G C -1.681 173.343 174.900 0.207 0.000 1.330 139 G CA -0.778 44.483 45.100 0.268 0.000 0.789 139 G HN 0.539 nan 8.290 nan 0.000 0.487 140 E N -0.245 120.049 120.200 0.156 0.000 2.171 140 E HA 0.611 4.961 4.350 0.001 0.000 0.271 140 E C -0.461 176.238 176.600 0.164 0.000 0.916 140 E CA -0.613 55.875 56.400 0.146 0.000 0.774 140 E CB 1.322 31.099 29.700 0.129 0.000 1.128 140 E HN 0.413 nan 8.360 nan 0.000 0.403 141 L N 3.518 124.833 121.223 0.152 0.000 2.371 141 L HA 0.723 5.063 4.340 0.001 0.000 0.272 141 L C 0.771 177.730 176.870 0.149 0.000 1.124 141 L CA 0.050 54.978 54.840 0.147 0.000 0.816 141 L CB 1.118 43.249 42.059 0.119 0.000 1.129 141 L HN 0.744 nan 8.230 nan 0.000 0.448 142 G N 0.539 109.434 108.800 0.159 0.000 2.606 142 G HA2 0.617 4.577 3.960 0.001 0.000 0.300 142 G HA3 0.617 4.577 3.960 0.001 0.000 0.300 142 G C -1.241 173.720 174.900 0.101 0.000 1.360 142 G CA -0.157 45.003 45.100 0.101 0.000 0.783 142 G HN 0.556 nan 8.290 nan 0.000 0.484 143 T N -2.052 112.520 114.554 0.030 0.000 2.906 143 T HA 0.775 5.126 4.350 0.001 0.000 0.295 143 T C -1.457 173.324 174.700 0.135 0.000 1.075 143 T CA -0.620 61.535 62.100 0.091 0.000 1.005 143 T CB 2.914 71.810 68.868 0.047 0.000 1.136 143 T HN 0.653 nan 8.240 nan 0.000 0.498 144 D N -0.177 120.329 120.400 0.175 0.000 2.725 144 D HA 0.327 4.968 4.640 0.001 0.000 0.292 144 D C -1.042 175.353 176.300 0.159 0.000 1.288 144 D CA -0.640 53.479 54.000 0.199 0.000 0.784 144 D CB 1.702 42.691 40.800 0.315 0.000 1.308 144 D HN 0.683 nan 8.370 nan 0.000 0.429 145 L N 0.935 122.241 121.223 0.139 0.000 2.349 145 L HA 0.546 4.887 4.340 0.001 0.000 0.275 145 L C -0.147 176.795 176.870 0.120 0.000 1.115 145 L CA -0.586 54.320 54.840 0.110 0.000 0.820 145 L CB 1.194 43.302 42.059 0.083 0.000 1.135 145 L HN 0.091 nan 8.230 nan 0.000 0.445 146 V N 1.830 121.821 119.914 0.129 0.000 2.789 146 V HA 0.578 4.699 4.120 0.001 0.000 0.311 146 V C -0.358 175.799 176.094 0.106 0.000 1.073 146 V CA -0.457 61.925 62.300 0.137 0.000 0.921 146 V CB 2.206 34.161 31.823 0.220 0.000 1.009 146 V HN 0.850 nan 8.190 nan 0.000 0.426 147 S N 3.139 118.875 115.700 0.061 0.000 2.627 147 S HA 0.747 5.217 4.470 0.001 0.000 0.283 147 S C -0.911 173.695 174.600 0.011 0.000 1.127 147 S CA -0.572 57.653 58.200 0.041 0.000 0.863 147 S CB 2.015 65.227 63.200 0.019 0.000 1.121 147 S HN 0.560 nan 8.310 nan 0.000 0.479 148 I N 2.560 123.137 120.570 0.011 0.000 2.464 148 I HA 0.286 4.457 4.170 0.001 0.000 0.277 148 I C -2.119 173.983 176.117 -0.024 0.000 1.040 148 I CA -2.198 59.101 61.300 -0.002 0.000 1.153 148 I CB 1.872 39.884 38.000 0.019 0.000 1.274 148 I HN 0.372 nan 8.210 nan 0.000 0.469 149 P HA -0.175 nan 4.420 nan 0.000 0.216 149 P C 0.796 177.885 177.300 -0.351 0.000 1.150 149 P CA 1.589 64.554 63.100 -0.225 0.000 0.843 149 P CB 0.071 31.599 31.700 -0.286 0.000 0.787 150 H N -1.940 117.146 119.070 0.028 0.000 2.488 150 H HA 0.428 4.986 4.556 0.004 0.000 0.294 150 H C 1.137 176.484 175.328 0.032 0.000 1.088 150 H CA 0.129 56.194 56.048 0.029 0.000 1.086 150 H CB 0.159 29.939 29.762 0.030 0.000 1.569 150 H HN 0.110 nan 8.280 nan 0.000 0.548 151 G N 1.080 109.931 108.800 0.086 0.000 3.122 151 G HA2 0.330 4.290 3.960 0.001 0.000 0.180 151 G HA3 0.330 4.290 3.960 0.001 0.000 0.180 151 G C -2.537 172.397 174.900 0.057 0.000 1.279 151 G CA -1.497 43.650 45.100 0.080 0.000 0.987 151 G HN -0.084 nan 8.290 nan 0.000 0.589 152 P HA 0.128 nan 4.420 nan 0.000 0.266 152 P C -0.591 176.719 177.300 0.015 0.000 1.195 152 P CA 0.117 63.238 63.100 0.036 0.000 0.768 152 P CB 0.480 32.198 31.700 0.029 0.000 0.838 153 Q N 2.015 121.818 119.800 0.005 0.000 3.027 153 Q HA 0.221 4.562 4.340 0.001 0.000 0.260 153 Q C 0.026 176.016 176.000 -0.016 0.000 1.379 153 Q CA -0.038 55.761 55.803 -0.008 0.000 1.038 153 Q CB -0.439 28.294 28.738 -0.008 0.000 1.578 153 Q HN 0.296 nan 8.270 nan 0.000 0.571 154 V N -2.284 117.620 119.914 -0.016 0.000 3.130 154 V HA 0.795 4.916 4.120 0.001 0.000 0.310 154 V C -0.226 175.859 176.094 -0.016 0.000 1.158 154 V CA -0.856 61.426 62.300 -0.031 0.000 1.029 154 V CB 2.447 34.236 31.823 -0.056 0.000 1.057 154 V HN 0.173 nan 8.190 nan 0.000 0.436 155 T N 2.261 116.801 114.554 -0.023 0.000 2.812 155 T HA 0.736 5.086 4.350 0.001 0.000 0.282 155 T C -0.448 174.240 174.700 -0.019 0.000 0.990 155 T CA -0.324 61.774 62.100 -0.002 0.000 0.960 155 T CB 1.305 70.176 68.868 0.005 0.000 0.948 155 T HN 1.461 nan 8.240 nan 0.000 0.438 156 V N 1.515 121.426 119.914 -0.005 0.000 2.914 156 V HA 0.734 4.855 4.120 0.001 0.000 0.314 156 V C -0.298 175.807 176.094 0.018 0.000 1.084 156 V CA -1.536 60.740 62.300 -0.039 0.000 0.963 156 V CB 1.918 33.653 31.823 -0.146 0.000 1.025 156 V HN 0.827 nan 8.190 nan 0.000 0.432 157 R N 2.110 122.614 120.500 0.006 0.000 2.265 157 R HA 0.783 5.124 4.340 0.001 0.000 0.314 157 R C -0.294 176.039 176.300 0.055 0.000 1.053 157 R CA 0.390 56.517 56.100 0.046 0.000 0.931 157 R CB 0.983 31.301 30.300 0.029 0.000 1.024 157 R HN 1.268 nan 8.270 nan 0.000 0.457 158 A N 4.005 126.905 122.820 0.133 0.000 2.515 158 A HA 0.413 4.734 4.320 0.001 0.000 0.296 158 A C -1.147 176.570 177.584 0.222 0.000 1.094 158 A CA -1.076 51.072 52.037 0.184 0.000 0.718 158 A CB 1.372 20.575 19.000 0.337 0.000 1.307 158 A HN 0.785 nan 8.150 nan 0.000 0.408 159 N N 0.439 119.270 118.700 0.217 0.000 2.492 159 N HA 0.364 5.104 4.740 0.001 0.000 0.262 159 N C -0.851 174.822 175.510 0.272 0.000 1.202 159 N CA 0.730 53.904 53.050 0.206 0.000 0.926 159 N CB 0.484 39.077 38.487 0.176 0.000 1.078 159 N HN 0.520 nan 8.380 nan 0.000 0.454 160 I N 0.786 121.455 120.570 0.166 0.000 2.569 160 I HA 0.326 4.497 4.170 0.001 0.000 0.290 160 I C -0.337 175.788 176.117 0.013 0.000 1.088 160 I CA -1.034 60.264 61.300 -0.003 0.000 1.047 160 I CB 1.986 39.926 38.000 -0.100 0.000 1.237 160 I HN 0.357 nan 8.210 nan 0.000 0.421 161 A N 4.772 127.540 122.820 -0.087 0.000 2.276 161 A HA 0.775 5.096 4.320 0.001 0.000 0.300 161 A C 0.175 177.671 177.584 -0.147 0.000 1.235 161 A CA -0.424 51.587 52.037 -0.042 0.000 0.867 161 A CB 0.612 19.610 19.000 -0.003 0.000 1.137 161 A HN 0.808 nan 8.150 nan 0.000 0.527 162 A N 3.990 126.820 122.820 0.016 0.000 2.343 162 A HA 0.542 4.863 4.320 0.001 0.000 0.305 162 A C 0.044 177.623 177.584 -0.009 0.000 1.308 162 A CA -0.326 51.739 52.037 0.045 0.000 0.949 162 A CB -0.445 18.619 19.000 0.106 0.000 1.148 162 A HN 0.766 nan 8.150 nan 0.000 0.545 163 I N 3.374 123.890 120.570 -0.090 0.000 2.452 163 I HA 0.069 4.240 4.170 0.001 0.000 0.287 163 I C 1.530 177.684 176.117 0.061 0.000 1.079 163 I CA 0.348 61.619 61.300 -0.049 0.000 1.387 163 I CB 1.113 39.034 38.000 -0.132 0.000 1.404 163 I HN 0.828 nan 8.210 nan 0.000 0.522 164 T N 0.995 115.607 114.554 0.097 0.000 2.971 164 T HA 0.221 4.572 4.350 0.001 0.000 0.252 164 T C 0.330 175.088 174.700 0.097 0.000 1.022 164 T CA -0.213 61.927 62.100 0.066 0.000 0.980 164 T CB 0.390 69.289 68.868 0.051 0.000 1.044 164 T HN 0.637 nan 8.240 nan 0.000 0.501 165 E N 0.785 121.078 120.200 0.156 0.000 2.352 165 E HA 0.531 4.881 4.350 0.001 0.000 0.280 165 E C -1.629 175.105 176.600 0.223 0.000 0.930 165 E CA -0.661 55.842 56.400 0.172 0.000 0.765 165 E CB 2.059 31.837 29.700 0.129 0.000 1.219 165 E HN 0.335 nan 8.360 nan 0.000 0.434 166 S N 2.327 118.168 115.700 0.235 0.000 2.588 166 S HA 0.550 5.021 4.470 0.001 0.000 0.269 166 S C -1.625 173.111 174.600 0.226 0.000 1.157 166 S CA -1.010 57.327 58.200 0.228 0.000 0.824 166 S CB 1.836 65.149 63.200 0.188 0.000 1.126 166 S HN 0.464 nan 8.310 nan 0.000 0.464 167 D N 0.287 120.813 120.400 0.211 0.000 2.575 167 D HA 0.411 5.051 4.640 0.001 0.000 0.250 167 D C -0.743 175.690 176.300 0.222 0.000 1.279 167 D CA -0.379 53.740 54.000 0.199 0.000 0.925 167 D CB 0.761 41.652 40.800 0.151 0.000 1.261 167 D HN 0.724 nan 8.370 nan 0.000 0.567 168 K N 2.078 122.621 120.400 0.237 0.000 3.088 168 K HA -0.255 4.066 4.320 0.001 0.000 0.273 168 K C 0.153 176.912 176.600 0.266 0.000 1.111 168 K CA 0.585 57.011 56.287 0.232 0.000 0.803 168 K CB -1.308 31.301 32.500 0.182 0.000 1.226 168 K HN 0.436 nan 8.250 nan 0.000 0.485 169 F N 0.303 120.297 119.950 0.074 0.000 2.289 169 F HA 0.257 4.784 4.527 0.001 0.000 0.280 169 F C 0.723 176.507 175.800 -0.026 0.000 1.045 169 F CA 0.077 58.081 58.000 0.007 0.000 1.236 169 F CB 0.192 39.117 39.000 -0.125 0.000 1.116 169 F HN -0.051 nan 8.300 nan 0.000 0.550 170 F N 2.018 121.896 119.950 -0.121 0.000 2.518 170 F HA 0.231 4.759 4.527 0.001 0.000 0.359 170 F C 0.114 175.778 175.800 -0.228 0.000 1.118 170 F CA -0.021 57.709 58.000 -0.450 0.000 1.287 170 F CB 0.209 38.953 39.000 -0.426 0.000 1.132 170 F HN -0.232 nan 8.300 nan 0.000 0.587 171 I N 2.309 122.664 120.570 -0.358 0.000 2.404 171 I HA 0.145 4.315 4.170 0.001 0.000 0.293 171 I C -0.131 175.623 176.117 -0.604 0.000 0.992 171 I CA -0.875 60.208 61.300 -0.362 0.000 1.149 171 I CB 1.677 39.489 38.000 -0.313 0.000 1.315 171 I HN 0.556 nan 8.210 nan 0.000 0.446 172 Q N 4.932 124.113 119.800 -1.032 0.000 2.239 172 Q HA 0.119 4.460 4.340 0.001 0.000 0.286 172 Q C 0.989 176.656 176.000 -0.555 0.000 1.102 172 Q CA 1.100 56.180 55.803 -1.206 0.000 0.936 172 Q CB 0.320 28.230 28.738 -1.380 0.000 1.127 172 Q HN 1.014 nan 8.270 nan 0.000 0.380 173 G N 2.693 111.243 108.800 -0.416 0.000 2.136 173 G HA2 -0.323 3.637 3.960 0.001 0.000 0.242 173 G HA3 -0.323 3.637 3.960 0.001 0.000 0.242 173 G C 0.590 175.353 174.900 -0.229 0.000 0.989 173 G CA 0.592 45.551 45.100 -0.234 0.000 0.682 173 G HN 0.838 nan 8.290 nan 0.000 0.522 174 S N -0.321 115.146 115.700 -0.388 0.000 2.470 174 S HA 0.056 4.527 4.470 0.001 0.000 0.225 174 S C 1.548 175.982 174.600 -0.276 0.000 1.006 174 S CA 1.209 59.193 58.200 -0.360 0.000 0.934 174 S CB -0.114 62.632 63.200 -0.756 0.000 0.778 174 S HN 1.046 nan 8.310 nan 0.000 0.517 175 N N 0.496 118.970 118.700 -0.377 0.000 2.965 175 N HA -0.099 4.642 4.740 0.001 0.000 0.232 175 N C -0.369 174.820 175.510 -0.535 0.000 0.913 175 N CA 1.605 54.465 53.050 -0.317 0.000 0.981 175 N CB -1.869 36.547 38.487 -0.120 0.000 1.077 175 N HN 0.892 nan 8.380 nan 0.000 0.589 176 W N 0.149 121.149 121.300 -0.499 0.000 2.639 176 W HA 0.699 5.359 4.660 0.000 0.000 0.347 176 W C 0.231 176.621 176.519 -0.214 0.000 1.067 176 W CA -0.519 56.572 57.345 -0.424 0.000 1.218 176 W CB 0.527 29.805 29.460 -0.303 0.000 1.393 176 W HN -0.163 nan 8.180 nan 0.000 0.557 177 E N 1.021 121.362 120.200 0.235 0.000 2.641 177 E HA 0.344 4.694 4.350 0.001 0.000 0.224 177 E C 0.494 177.325 176.600 0.385 0.000 0.951 177 E CA 0.029 56.494 56.400 0.109 0.000 1.102 177 E CB 1.483 31.166 29.700 -0.029 0.000 1.091 177 E HN 0.658 nan 8.360 nan 0.000 0.507 178 G N 0.098 109.210 108.800 0.520 0.000 2.606 178 G HA2 0.605 4.566 3.960 0.001 0.000 0.300 178 G HA3 0.605 4.566 3.960 0.001 0.000 0.300 178 G C -1.813 173.222 174.900 0.226 0.000 1.360 178 G CA -0.689 44.634 45.100 0.371 0.000 0.783 178 G HN 0.052 nan 8.290 nan 0.000 0.484 179 I N -0.493 120.167 120.570 0.151 0.000 2.686 179 I HA 0.677 4.848 4.170 0.001 0.000 0.295 179 I C -1.711 174.515 176.117 0.181 0.000 1.114 179 I CA -1.206 60.134 61.300 0.067 0.000 1.038 179 I CB 2.166 40.248 38.000 0.136 0.000 1.238 179 I HN 0.484 nan 8.210 nan 0.000 0.420 180 L N 7.604 128.864 121.223 0.062 0.000 2.301 180 L HA 0.659 4.999 4.340 0.001 0.000 0.278 180 L C -0.039 176.821 176.870 -0.017 0.000 1.022 180 L CA -0.042 54.806 54.840 0.014 0.000 0.854 180 L CB 1.069 42.980 42.059 -0.246 0.000 1.226 180 L HN 0.636 nan 8.230 nan 0.000 0.429 181 G N 5.307 114.159 108.800 0.087 0.000 2.365 181 G HA2 0.368 4.329 3.960 0.001 0.000 0.293 181 G HA3 0.368 4.329 3.960 0.001 0.000 0.293 181 G C 0.430 175.339 174.900 0.016 0.000 1.128 181 G CA -0.380 44.762 45.100 0.070 0.000 0.971 181 G HN 0.737 nan 8.290 nan 0.000 0.422 182 L N 1.975 123.165 121.223 -0.056 0.000 2.607 182 L HA 0.254 4.594 4.340 0.001 0.000 0.228 182 L C 1.848 178.711 176.870 -0.013 0.000 1.123 182 L CA -0.152 54.613 54.840 -0.126 0.000 0.890 182 L CB -0.062 41.727 42.059 -0.449 0.000 1.103 182 L HN 0.594 nan 8.230 nan 0.000 0.468 183 A N -0.901 121.886 122.820 -0.055 0.000 2.388 183 A HA 0.436 4.757 4.320 0.001 0.000 0.280 183 A C -0.652 176.714 177.584 -0.362 0.000 1.377 183 A CA -0.150 51.666 52.037 -0.369 0.000 0.863 183 A CB 0.047 18.890 19.000 -0.262 0.000 1.416 183 A HN 0.086 nan 8.150 nan 0.000 0.517 184 Y N -1.973 118.225 120.300 -0.170 0.000 2.374 184 Y HA 0.445 4.996 4.550 0.001 0.000 0.322 184 Y C 1.615 177.506 175.900 -0.015 0.000 1.275 184 Y CA 0.142 58.212 58.100 -0.051 0.000 1.307 184 Y CB 1.036 39.471 38.460 -0.041 0.000 1.282 184 Y HN 0.635 nan 8.280 nan 0.000 0.509 185 A N 0.673 123.615 122.820 0.205 0.000 2.019 185 A HA -0.193 4.127 4.320 0.001 0.000 0.219 185 A C 1.769 179.409 177.584 0.094 0.000 1.164 185 A CA 1.745 53.855 52.037 0.122 0.000 0.644 185 A CB -0.618 18.449 19.000 0.112 0.000 0.805 185 A HN 0.926 nan 8.150 nan 0.000 0.449 186 E N -0.119 120.150 120.200 0.114 0.000 2.219 186 E HA -0.182 4.169 4.350 0.001 0.000 0.198 186 E C 1.537 178.185 176.600 0.081 0.000 0.998 186 E CA 1.540 57.996 56.400 0.094 0.000 0.818 186 E CB -0.357 29.414 29.700 0.117 0.000 0.741 186 E HN 0.930 nan 8.360 nan 0.000 0.477 187 I N -3.540 117.045 120.570 0.025 0.000 3.941 187 I HA 0.425 4.596 4.170 0.001 0.000 0.335 187 I C 0.497 176.581 176.117 -0.056 0.000 1.402 187 I CA -0.648 60.610 61.300 -0.069 0.000 1.112 187 I CB 0.317 38.102 38.000 -0.358 0.000 1.043 187 I HN -0.165 nan 8.210 nan 0.000 0.395 188 A N 2.069 124.889 122.820 -0.001 0.000 2.407 188 A HA 0.562 4.882 4.320 0.001 0.000 0.248 188 A C 0.139 177.723 177.584 0.000 0.000 1.082 188 A CA -0.253 51.795 52.037 0.019 0.000 0.785 188 A CB 0.380 19.416 19.000 0.059 0.000 1.020 188 A HN 0.355 nan 8.150 nan 0.000 0.489 189 R N 1.689 122.180 120.500 -0.014 0.000 2.604 189 R HA 0.371 4.712 4.340 0.001 0.000 0.287 189 R C -2.273 174.036 176.300 0.016 0.000 0.970 189 R CA -2.172 53.906 56.100 -0.037 0.000 0.946 189 R CB 0.655 30.870 30.300 -0.142 0.000 1.127 189 R HN 0.416 nan 8.270 nan 0.000 0.473 190 P HA -0.068 nan 4.420 nan 0.000 0.222 190 P C -0.573 176.734 177.300 0.011 0.000 1.153 190 P CA 1.110 64.215 63.100 0.009 0.000 0.798 190 P CB 0.360 32.075 31.700 0.024 0.000 0.796 191 D N -3.357 117.057 120.400 0.023 0.000 2.779 191 D HA 0.059 4.699 4.640 0.001 0.000 0.331 191 D C -0.402 175.919 176.300 0.034 0.000 1.331 191 D CA -0.657 53.358 54.000 0.025 0.000 0.866 191 D CB -0.464 40.350 40.800 0.023 0.000 1.409 191 D HN -0.252 nan 8.370 nan 0.000 0.486 192 D N -1.028 119.393 120.400 0.035 0.000 2.378 192 D HA -0.058 4.583 4.640 0.001 0.000 0.227 192 D C 1.224 177.551 176.300 0.046 0.000 1.012 192 D CA 0.858 54.885 54.000 0.044 0.000 0.905 192 D CB -0.400 40.425 40.800 0.040 0.000 0.895 192 D HN 0.285 nan 8.370 nan 0.000 0.532 193 S N -0.652 115.072 115.700 0.041 0.000 2.527 193 S HA 0.008 4.478 4.470 0.001 0.000 0.222 193 S C 0.804 175.434 174.600 0.050 0.000 0.985 193 S CA -0.568 57.656 58.200 0.041 0.000 0.921 193 S CB -0.419 62.800 63.200 0.033 0.000 0.772 193 S HN 0.212 nan 8.310 nan 0.000 0.529 194 L N 3.363 124.621 121.223 0.059 0.000 2.356 194 L HA 0.361 4.702 4.340 0.001 0.000 0.282 194 L C 0.213 177.135 176.870 0.086 0.000 1.132 194 L CA -0.209 54.675 54.840 0.075 0.000 0.923 194 L CB -0.002 42.108 42.059 0.084 0.000 1.278 194 L HN 0.282 nan 8.230 nan 0.000 0.436 195 E N 6.261 126.509 120.200 0.080 0.000 2.480 195 E HA 0.083 4.433 4.350 0.001 0.000 0.258 195 E C -2.145 174.519 176.600 0.106 0.000 0.984 195 E CA -1.361 55.087 56.400 0.080 0.000 0.930 195 E CB 0.587 30.320 29.700 0.055 0.000 0.936 195 E HN 0.411 nan 8.360 nan 0.000 0.466 196 P HA -0.026 nan 4.420 nan 0.000 0.272 196 P C -0.039 177.351 177.300 0.151 0.000 1.230 196 P CA -0.206 62.986 63.100 0.153 0.000 0.788 196 P CB 0.379 32.159 31.700 0.134 0.000 0.949 197 F N 1.496 121.473 119.950 0.045 0.000 2.091 197 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 197 F C 1.982 177.767 175.800 -0.025 0.000 1.103 197 F CA 1.575 59.554 58.000 -0.035 0.000 1.228 197 F CB -0.713 38.171 39.000 -0.193 0.000 0.984 197 F HN 0.200 nan 8.300 nan 0.000 0.477 198 F N 1.286 121.184 119.950 -0.087 0.000 2.234 198 F HA -0.175 4.354 4.527 0.003 0.000 0.299 198 F C 2.324 178.022 175.800 -0.171 0.000 1.087 198 F CA 1.925 59.820 58.000 -0.175 0.000 1.340 198 F CB -0.609 38.374 39.000 -0.029 0.000 1.031 198 F HN 0.037 nan 8.300 nan 0.000 0.500 199 D N -0.700 119.717 120.400 0.028 0.000 2.117 199 D HA -0.161 4.480 4.640 0.001 0.000 0.197 199 D C 2.339 178.551 176.300 -0.146 0.000 0.987 199 D CA 1.691 55.688 54.000 -0.006 0.000 0.829 199 D CB -0.137 40.705 40.800 0.070 0.000 0.961 199 D HN 0.259 nan 8.370 nan 0.000 0.460 200 S N 0.972 116.547 115.700 -0.209 0.000 2.368 200 S HA -0.147 4.324 4.470 0.001 0.000 0.225 200 S C 1.932 176.306 174.600 -0.376 0.000 1.030 200 S CA 0.398 58.449 58.200 -0.247 0.000 0.999 200 S CB -0.248 62.812 63.200 -0.233 0.000 0.844 200 S HN 0.157 nan 8.310 nan 0.000 0.459 201 L N 1.939 122.778 121.223 -0.639 0.000 2.017 201 L HA -0.036 4.304 4.340 0.001 0.000 0.208 201 L C 2.174 178.768 176.870 -0.461 0.000 1.073 201 L CA 1.629 56.068 54.840 -0.669 0.000 0.745 201 L CB -0.735 40.741 42.059 -0.971 0.000 0.894 201 L HN 0.132 nan 8.230 nan 0.000 0.432 202 V N -0.293 119.344 119.914 -0.463 0.000 2.358 202 V HA -0.272 3.848 4.120 0.001 0.000 0.246 202 V C 2.592 178.602 176.094 -0.140 0.000 1.047 202 V CA 1.995 64.130 62.300 -0.275 0.000 1.035 202 V CB -0.658 31.052 31.823 -0.188 0.000 0.658 202 V HN 0.452 nan 8.190 nan 0.000 0.452 203 K N -0.334 119.989 120.400 -0.129 0.000 2.097 203 K HA -0.176 4.145 4.320 0.001 0.000 0.206 203 K C 2.113 178.672 176.600 -0.069 0.000 1.049 203 K CA 1.449 57.695 56.287 -0.069 0.000 0.933 203 K CB -0.121 32.344 32.500 -0.059 0.000 0.717 203 K HN 0.540 nan 8.250 nan 0.000 0.442 204 Q N -0.083 119.647 119.800 -0.116 0.000 2.384 204 Q HA 0.002 4.342 4.340 0.001 0.000 0.207 204 Q C 0.621 176.545 176.000 -0.127 0.000 0.904 204 Q CA 0.564 56.302 55.803 -0.109 0.000 0.933 204 Q CB 0.909 29.574 28.738 -0.122 0.000 1.077 204 Q HN 0.306 nan 8.270 nan 0.000 0.522 205 T N -4.075 110.398 114.554 -0.134 0.000 2.773 205 T HA 0.270 4.621 4.350 0.001 0.000 0.278 205 T C 0.050 174.730 174.700 -0.033 0.000 1.011 205 T CA -0.761 61.248 62.100 -0.153 0.000 1.014 205 T CB 0.943 69.723 68.868 -0.146 0.000 1.293 205 T HN 0.114 nan 8.240 nan 0.000 0.554 206 H N -0.883 118.153 119.070 -0.056 0.000 2.519 206 H HA 0.412 4.970 4.556 0.003 0.000 0.289 206 H C 0.101 175.408 175.328 -0.035 0.000 1.040 206 H CA -0.620 55.405 56.048 -0.038 0.000 1.165 206 H CB 0.266 30.015 29.762 -0.021 0.000 1.462 206 H HN 0.191 nan 8.280 nan 0.000 0.555 207 V N 3.469 123.409 119.914 0.043 0.000 2.529 207 V HA 0.002 4.123 4.120 0.001 0.000 0.292 207 V C -1.763 174.346 176.094 0.024 0.000 1.028 207 V CA -1.369 60.937 62.300 0.009 0.000 1.074 207 V CB 0.540 32.315 31.823 -0.080 0.000 0.958 207 V HN 0.214 nan 8.190 nan 0.000 0.481 208 P HA 0.042 nan 4.420 nan 0.000 0.267 208 P C -0.131 177.270 177.300 0.168 0.000 1.200 208 P CA -0.207 62.952 63.100 0.097 0.000 0.772 208 P CB 0.290 32.049 31.700 0.098 0.000 0.855 209 N N 2.938 121.750 118.700 0.186 0.000 3.050 209 N HA 0.224 4.965 4.740 0.001 0.000 0.289 209 N C -0.970 174.755 175.510 0.357 0.000 1.209 209 N CA 0.217 53.461 53.050 0.324 0.000 1.154 209 N CB -1.151 37.481 38.487 0.242 0.000 1.444 209 N HN 0.359 nan 8.380 nan 0.000 0.529 210 L N 1.821 123.310 121.223 0.443 0.000 2.643 210 L HA 0.534 4.875 4.340 0.001 0.000 0.256 210 L C -1.848 175.202 176.870 0.301 0.000 0.931 210 L CA -0.900 54.066 54.840 0.211 0.000 0.895 210 L CB 0.931 43.051 42.059 0.103 0.000 1.430 210 L HN 0.151 nan 8.230 nan 0.000 0.419 211 F N 1.419 121.348 119.950 -0.035 0.000 2.626 211 F HA 0.923 5.451 4.527 0.001 0.000 0.311 211 F C -0.909 174.861 175.800 -0.051 0.000 1.088 211 F CA -0.511 57.465 58.000 -0.040 0.000 0.949 211 F CB 1.741 40.635 39.000 -0.176 0.000 1.322 211 F HN 0.465 nan 8.300 nan 0.000 0.461 212 S N 1.720 117.472 115.700 0.087 0.000 2.570 212 S HA 0.861 5.332 4.470 0.001 0.000 0.286 212 S C -1.505 173.131 174.600 0.060 0.000 1.099 212 S CA -0.841 57.285 58.200 -0.124 0.000 0.913 212 S CB 1.908 64.865 63.200 -0.405 0.000 1.085 212 S HN 0.854 nan 8.310 nan 0.000 0.480 213 L N 1.705 122.916 121.223 -0.020 0.000 2.362 213 L HA 0.564 4.905 4.340 0.001 0.000 0.275 213 L C -0.410 176.498 176.870 0.064 0.000 0.998 213 L CA -0.402 54.473 54.840 0.058 0.000 0.820 213 L CB 2.076 44.181 42.059 0.076 0.000 1.270 213 L HN 0.784 nan 8.230 nan 0.000 0.415 214 Q N 4.970 124.848 119.800 0.130 0.000 2.454 214 Q HA 0.456 4.797 4.340 0.001 0.000 0.255 214 Q C -1.657 174.322 176.000 -0.035 0.000 1.034 214 Q CA -0.530 55.363 55.803 0.149 0.000 0.736 214 Q CB 1.128 30.000 28.738 0.224 0.000 1.210 214 Q HN 0.622 nan 8.270 nan 0.000 0.500 215 L N 3.190 124.328 121.223 -0.142 0.000 2.276 215 L HA 0.499 4.839 4.340 0.001 0.000 0.286 215 L C -0.475 176.312 176.870 -0.139 0.000 1.061 215 L CA -0.754 53.842 54.840 -0.408 0.000 0.807 215 L CB 1.163 42.807 42.059 -0.692 0.000 1.177 215 L HN 0.618 nan 8.230 nan 0.000 0.429 216 c N 2.460 121.058 118.600 -0.003 0.000 2.411 216 c HA 0.672 5.242 4.570 0.001 0.000 0.330 216 c C 1.115 175.313 174.090 0.180 0.000 1.224 216 c CA -0.743 55.636 56.329 0.083 0.000 1.770 216 c CB 1.075 43.624 42.510 0.065 0.000 2.297 216 c HN 0.960 nan 8.230 nan 0.000 0.507 230 S N 1.065 116.754 115.700 -0.018 0.000 2.533 230 S HA 0.536 5.007 4.470 0.001 0.000 0.282 230 S C 0.279 174.859 174.600 -0.033 0.000 1.304 230 S CA 0.260 58.446 58.200 -0.023 0.000 1.063 230 S CB 0.888 64.083 63.200 -0.008 0.000 0.881 230 S HN 1.748 nan 8.310 nan 0.000 0.493 231 V N -0.007 119.865 119.914 -0.069 0.000 3.113 231 V HA 1.070 5.191 4.120 0.001 0.000 0.316 231 V C 0.318 176.403 176.094 -0.016 0.000 1.125 231 V CA -0.280 61.996 62.300 -0.040 0.000 1.026 231 V CB 1.396 33.163 31.823 -0.094 0.000 1.080 231 V HN 1.189 nan 8.190 nan 0.000 0.444 232 G N -1.410 107.452 108.800 0.103 0.000 2.788 232 G HA2 0.953 4.914 3.960 0.001 0.000 0.293 232 G HA3 0.953 4.914 3.960 0.001 0.000 0.293 232 G C -0.427 174.577 174.900 0.173 0.000 1.392 232 G CA -0.253 44.905 45.100 0.097 0.000 0.810 232 G HN 1.857 nan 8.290 nan 0.000 0.508 233 G N -1.605 107.239 108.800 0.074 0.000 2.321 233 G HA2 0.566 4.527 3.960 0.001 0.000 0.296 233 G HA3 0.566 4.527 3.960 0.001 0.000 0.296 233 G C -1.420 173.485 174.900 0.008 0.000 1.287 233 G CA 0.085 45.197 45.100 0.020 0.000 0.846 233 G HN 1.242 nan 8.290 nan 0.000 0.508 234 S N -0.206 115.502 115.700 0.014 0.000 2.557 234 S HA 0.654 5.125 4.470 0.001 0.000 0.291 234 S C -0.470 174.167 174.600 0.063 0.000 1.116 234 S CA -0.489 57.736 58.200 0.043 0.000 0.992 234 S CB 1.667 64.906 63.200 0.064 0.000 1.028 234 S HN 0.779 nan 8.310 nan 0.000 0.484 235 M N 4.848 124.483 119.600 0.059 0.000 2.114 235 M HA 0.508 4.989 4.480 0.001 0.000 0.332 235 M C -1.740 174.632 176.300 0.120 0.000 1.014 235 M CA -0.635 54.713 55.300 0.081 0.000 0.956 235 M CB 0.263 32.875 32.600 0.019 0.000 1.551 235 M HN 0.452 nan 8.290 nan 0.000 0.427 236 I N 7.069 127.743 120.570 0.173 0.000 2.330 236 I HA 0.355 4.526 4.170 0.001 0.000 0.289 236 I C -0.258 175.991 176.117 0.220 0.000 1.001 236 I CA -0.461 60.947 61.300 0.180 0.000 1.193 236 I CB 0.769 38.891 38.000 0.202 0.000 1.345 236 I HN 0.753 nan 8.210 nan 0.000 0.461 237 I N 5.069 125.766 120.570 0.212 0.000 2.331 237 I HA 0.437 4.608 4.170 0.001 0.000 0.292 237 I C 1.139 177.397 176.117 0.234 0.000 0.998 237 I CA 0.017 61.491 61.300 0.291 0.000 1.267 237 I CB 1.538 39.702 38.000 0.273 0.000 1.386 237 I HN 0.869 nan 8.210 nan 0.000 0.476 238 G N 4.001 112.969 108.800 0.280 0.000 2.176 238 G HA2 -0.092 3.868 3.960 0.001 0.000 0.232 238 G HA3 -0.092 3.868 3.960 0.001 0.000 0.232 238 G C 0.217 175.205 174.900 0.146 0.000 0.986 238 G CA -0.225 44.992 45.100 0.196 0.000 0.643 238 G HN 1.187 nan 8.290 nan 0.000 0.522 239 G N -1.200 107.684 108.800 0.140 0.000 2.427 239 G HA2 0.592 4.553 3.960 0.001 0.000 0.306 239 G HA3 0.592 4.553 3.960 0.001 0.000 0.306 239 G C -1.591 173.364 174.900 0.091 0.000 1.280 239 G CA -0.366 44.792 45.100 0.097 0.000 0.837 239 G HN 0.775 nan 8.290 nan 0.000 0.482 240 I N 0.911 121.513 120.570 0.053 0.000 2.406 240 I HA 0.327 4.498 4.170 0.001 0.000 0.290 240 I C -1.262 174.823 176.117 -0.053 0.000 0.999 240 I CA -0.645 60.694 61.300 0.065 0.000 1.124 240 I CB 2.183 40.182 38.000 -0.002 0.000 1.289 240 I HN 0.324 nan 8.210 nan 0.000 0.441 241 D N 5.317 125.746 120.400 0.049 0.000 2.412 241 D HA 0.167 4.807 4.640 0.001 0.000 0.224 241 D C 1.000 177.196 176.300 -0.173 0.000 1.093 241 D CA -0.156 53.796 54.000 -0.079 0.000 0.850 241 D CB 0.657 41.438 40.800 -0.032 0.000 1.046 241 D HN 0.440 nan 8.370 nan 0.000 0.507 242 H N 1.590 120.647 119.070 -0.023 0.000 2.521 242 H HA -0.084 4.473 4.556 0.001 0.000 0.286 242 H C 1.786 176.874 175.328 -0.401 0.000 1.034 242 H CA 1.034 56.929 56.048 -0.254 0.000 1.278 242 H CB 0.181 29.816 29.762 -0.211 0.000 1.386 242 H HN 0.402 nan 8.280 nan 0.000 0.567 243 S N 0.350 115.962 115.700 -0.147 0.000 2.555 243 S HA 0.004 4.475 4.470 0.001 0.000 0.230 243 S C 1.823 176.304 174.600 -0.199 0.000 0.978 243 S CA 0.229 58.336 58.200 -0.156 0.000 0.934 243 S CB -0.374 62.772 63.200 -0.090 0.000 0.766 243 S HN 0.302 nan 8.310 nan 0.000 0.533 244 L N 0.167 121.217 121.223 -0.289 0.000 2.585 244 L HA 0.360 4.700 4.340 0.001 0.000 0.226 244 L C 0.303 177.032 176.870 -0.235 0.000 1.113 244 L CA -0.268 54.373 54.840 -0.333 0.000 0.876 244 L CB -0.144 41.548 42.059 -0.612 0.000 1.072 244 L HN 0.577 nan 8.230 nan 0.000 0.468 245 Y N -2.220 117.897 120.300 -0.306 0.000 2.644 245 Y HA 0.689 5.240 4.550 0.001 0.000 0.338 245 Y C -0.375 175.481 175.900 -0.073 0.000 1.119 245 Y CA -1.451 56.567 58.100 -0.136 0.000 1.060 245 Y CB 0.971 39.408 38.460 -0.038 0.000 1.294 245 Y HN -0.096 nan 8.280 nan 0.000 0.472 246 T N -1.053 113.539 114.554 0.063 0.000 2.916 246 T HA 0.795 5.146 4.350 0.001 0.000 0.292 246 T C 0.380 175.164 174.700 0.140 0.000 1.064 246 T CA -0.272 61.807 62.100 -0.036 0.000 1.011 246 T CB 1.094 69.903 68.868 -0.098 0.000 1.152 246 T HN 2.306 nan 8.240 nan 0.000 0.510 247 G N 1.357 110.199 108.800 0.071 0.000 2.598 247 G HA2 -0.081 3.880 3.960 0.001 0.000 0.244 247 G HA3 -0.081 3.880 3.960 0.001 0.000 0.244 247 G C -0.179 174.843 174.900 0.204 0.000 1.302 247 G CA -0.248 44.925 45.100 0.122 0.000 0.903 247 G HN 1.245 nan 8.290 nan 0.000 0.575 248 S N -0.487 115.310 115.700 0.162 0.000 2.585 248 S HA 0.628 5.098 4.470 0.001 0.000 0.277 248 S C 0.459 175.042 174.600 -0.028 0.000 1.241 248 S CA -0.529 57.692 58.200 0.035 0.000 1.041 248 S CB 1.373 64.481 63.200 -0.154 0.000 0.987 248 S HN 0.624 nan 8.310 nan 0.000 0.512 249 L N 2.422 123.522 121.223 -0.206 0.000 2.290 249 L HA 0.351 4.692 4.340 0.001 0.000 0.284 249 L C -1.078 175.413 176.870 -0.632 0.000 1.078 249 L CA -0.252 54.331 54.840 -0.429 0.000 0.815 249 L CB 0.499 42.246 42.059 -0.520 0.000 1.162 249 L HN 0.658 nan 8.230 nan 0.000 0.435 250 W N 2.994 123.896 121.300 -0.663 0.000 2.573 250 W HA 0.445 5.106 4.660 0.001 0.000 0.326 250 W C -0.687 175.259 176.519 -0.955 0.000 1.049 250 W CA -0.224 56.593 57.345 -0.881 0.000 1.220 250 W CB 1.101 29.681 29.460 -1.466 0.000 1.373 250 W HN 0.222 nan 8.180 nan 0.000 0.507 251 Y N 1.483 121.657 120.300 -0.211 0.000 2.377 251 Y HA 0.515 5.065 4.550 0.001 0.000 0.339 251 Y C 0.492 176.586 175.900 0.323 0.000 1.011 251 Y CA -0.799 57.318 58.100 0.028 0.000 1.093 251 Y CB 2.252 40.700 38.460 -0.020 0.000 1.201 251 Y HN 0.152 nan 8.280 nan 0.000 0.455 252 T N 4.925 119.812 114.554 0.555 0.000 2.856 252 T HA 0.504 4.855 4.350 0.001 0.000 0.283 252 T C -2.902 171.981 174.700 0.305 0.000 1.008 252 T CA -2.677 59.706 62.100 0.472 0.000 0.997 252 T CB 1.106 70.226 68.868 0.420 0.000 0.992 252 T HN 0.226 nan 8.240 nan 0.000 0.454 253 P HA 0.298 nan 4.420 nan 0.000 0.271 253 P C -0.465 176.948 177.300 0.187 0.000 1.216 253 P CA -0.250 62.958 63.100 0.180 0.000 0.776 253 P CB 0.279 32.066 31.700 0.145 0.000 0.881 254 I N 3.611 124.295 120.570 0.188 0.000 2.421 254 I HA 0.109 4.279 4.170 0.001 0.000 0.291 254 I C 1.985 178.206 176.117 0.173 0.000 1.089 254 I CA 0.093 61.527 61.300 0.223 0.000 1.354 254 I CB 0.422 38.585 38.000 0.273 0.000 1.413 254 I HN 0.441 nan 8.210 nan 0.000 0.513 255 R N 6.173 126.787 120.500 0.191 0.000 2.090 255 R HA 0.057 4.398 4.340 0.001 0.000 0.228 255 R C 0.772 177.144 176.300 0.121 0.000 1.110 255 R CA 1.036 57.228 56.100 0.153 0.000 0.973 255 R CB 0.326 30.733 30.300 0.178 0.000 0.869 255 R HN 0.612 nan 8.270 nan 0.000 0.440 256 R N 0.308 120.913 120.500 0.175 0.000 2.566 256 R HA 0.111 4.451 4.340 0.001 0.000 0.271 256 R C -1.598 174.799 176.300 0.161 0.000 1.071 256 R CA -0.457 55.694 56.100 0.086 0.000 0.915 256 R CB 1.664 31.949 30.300 -0.025 0.000 1.228 256 R HN 0.061 nan 8.270 nan 0.000 0.449 257 E N 4.998 125.131 120.200 -0.113 0.000 1.856 257 E HA 0.079 4.430 4.350 0.001 0.000 0.263 257 E C -0.198 176.330 176.600 -0.121 0.000 1.137 257 E CA -0.015 56.078 56.400 -0.512 0.000 1.007 257 E CB 0.267 29.366 29.700 -1.001 0.000 1.117 257 E HN 0.490 nan 8.360 nan 0.000 0.438 258 W N 1.720 122.959 121.300 -0.102 0.000 4.559 258 W HA 0.179 4.839 4.660 0.001 0.000 0.172 258 W C -0.166 176.325 176.519 -0.048 0.000 3.305 258 W CA -0.293 57.029 57.345 -0.038 0.000 1.529 258 W CB -0.695 28.722 29.460 -0.071 0.000 1.951 258 W HN 0.044 nan 8.180 nan 0.000 0.514 259 Y N 0.844 120.939 120.300 -0.341 0.000 2.258 259 Y HA 0.196 4.746 4.550 0.001 0.000 0.345 259 Y C 0.104 175.948 175.900 -0.092 0.000 1.303 259 Y CA -0.094 57.809 58.100 -0.328 0.000 1.537 259 Y CB -0.105 38.019 38.460 -0.560 0.000 1.383 259 Y HN -0.147 nan 8.280 nan 0.000 0.606 260 Y N 0.867 121.377 120.300 0.350 0.000 2.568 260 Y HA 0.080 4.630 4.550 0.001 0.000 0.338 260 Y C 0.467 176.529 175.900 0.271 0.000 1.245 260 Y CA -0.237 58.084 58.100 0.368 0.000 1.667 260 Y CB -0.382 38.310 38.460 0.386 0.000 1.568 260 Y HN 0.417 nan 8.280 nan 0.000 0.471 261 E N 3.042 123.463 120.200 0.368 0.000 2.259 261 E HA 0.423 4.774 4.350 0.001 0.000 0.281 261 E C -0.687 176.077 176.600 0.273 0.000 1.027 261 E CA -0.521 56.058 56.400 0.299 0.000 0.838 261 E CB 0.818 30.783 29.700 0.440 0.000 1.066 261 E HN 0.439 nan 8.360 nan 0.000 0.401 262 V N 1.747 121.785 119.914 0.206 0.000 3.164 262 V HA 0.611 4.731 4.120 0.001 0.000 0.313 262 V C -0.630 175.542 176.094 0.130 0.000 1.188 262 V CA -1.024 61.379 62.300 0.171 0.000 1.058 262 V CB 1.861 33.777 31.823 0.155 0.000 1.110 262 V HN 0.522 nan 8.190 nan 0.000 0.453 263 I N 1.847 122.475 120.570 0.096 0.000 2.418 263 I HA 0.494 4.665 4.170 0.001 0.000 0.287 263 I C -0.481 175.649 176.117 0.021 0.000 1.008 263 I CA -0.443 60.906 61.300 0.082 0.000 1.104 263 I CB 1.520 39.578 38.000 0.095 0.000 1.264 263 I HN 0.594 nan 8.210 nan 0.000 0.438 264 I N 6.558 127.145 120.570 0.029 0.000 2.342 264 I HA 0.132 4.303 4.170 0.001 0.000 0.291 264 I C 1.262 177.410 176.117 0.053 0.000 1.010 264 I CA -0.205 61.078 61.300 -0.029 0.000 1.308 264 I CB 1.587 39.553 38.000 -0.057 0.000 1.400 264 I HN 0.491 nan 8.210 nan 0.000 0.488 265 V N 2.870 122.781 119.914 -0.004 0.000 3.661 265 V HA 0.395 4.516 4.120 0.001 0.000 0.271 265 V C 0.578 176.687 176.094 0.026 0.000 1.315 265 V CA 0.116 62.446 62.300 0.050 0.000 1.072 265 V CB -0.130 31.699 31.823 0.009 0.000 0.830 265 V HN 0.862 nan 8.190 nan 0.000 0.443 266 R N -0.407 120.008 120.500 -0.142 0.000 2.644 266 R HA 0.654 4.994 4.340 0.001 0.000 0.257 266 R C -2.446 173.606 176.300 -0.412 0.000 1.082 266 R CA -0.371 55.554 56.100 -0.292 0.000 0.927 266 R CB 2.585 32.553 30.300 -0.555 0.000 1.258 266 R HN 0.067 nan 8.270 nan 0.000 0.459 267 V N 2.885 122.488 119.914 -0.518 0.000 2.638 267 V HA 0.475 4.596 4.120 0.001 0.000 0.306 267 V C -0.776 175.225 176.094 -0.155 0.000 1.052 267 V CA -0.743 61.337 62.300 -0.366 0.000 0.885 267 V CB 1.954 33.436 31.823 -0.568 0.000 0.999 267 V HN 0.774 nan 8.190 nan 0.000 0.424 268 E N 4.449 124.618 120.200 -0.051 0.000 2.238 268 E HA 0.605 4.956 4.350 0.001 0.000 0.267 268 E C -1.432 175.164 176.600 -0.007 0.000 0.887 268 E CA -0.856 55.535 56.400 -0.015 0.000 0.769 268 E CB 2.696 32.417 29.700 0.036 0.000 1.187 268 E HN 0.385 nan 8.360 nan 0.000 0.416 269 I N 2.842 123.413 120.570 0.002 0.000 2.362 269 I HA 0.187 4.358 4.170 0.001 0.000 0.289 269 I C 0.025 176.167 176.117 0.042 0.000 0.994 269 I CA -0.796 60.517 61.300 0.023 0.000 1.158 269 I CB 0.742 38.750 38.000 0.014 0.000 1.315 269 I HN 0.597 nan 8.210 nan 0.000 0.451 270 N N 5.136 123.876 118.700 0.068 0.000 2.699 270 N HA -0.216 4.525 4.740 0.001 0.000 0.256 270 N C 1.193 176.731 175.510 0.048 0.000 0.993 270 N CA 1.348 54.439 53.050 0.068 0.000 0.759 270 N CB -0.687 37.843 38.487 0.070 0.000 0.906 270 N HN 1.115 nan 8.380 nan 0.000 0.541 271 G N -1.681 107.146 108.800 0.044 0.000 2.205 271 G HA2 -0.330 3.630 3.960 0.001 0.000 0.261 271 G HA3 -0.330 3.630 3.960 0.001 0.000 0.261 271 G C -0.233 174.679 174.900 0.019 0.000 0.980 271 G CA 0.496 45.620 45.100 0.038 0.000 0.632 271 G HN 0.465 nan 8.290 nan 0.000 0.533 272 Q N 1.144 120.952 119.800 0.013 0.000 2.331 272 Q HA 0.394 4.735 4.340 0.001 0.000 0.257 272 Q C -0.316 175.676 176.000 -0.013 0.000 0.957 272 Q CA -0.577 55.226 55.803 -0.001 0.000 0.923 272 Q CB 1.535 30.274 28.738 0.002 0.000 1.212 272 Q HN 0.434 nan 8.270 nan 0.000 0.443 273 D N 2.278 122.660 120.400 -0.029 0.000 2.488 273 D HA -0.058 4.583 4.640 0.001 0.000 0.238 273 D C 0.819 177.116 176.300 -0.005 0.000 1.138 273 D CA 0.232 54.208 54.000 -0.041 0.000 0.873 273 D CB 0.865 41.630 40.800 -0.059 0.000 1.183 273 D HN 0.504 nan 8.370 nan 0.000 0.458 274 L N 3.100 124.338 121.223 0.025 0.000 2.376 274 L HA -0.021 4.320 4.340 0.001 0.000 0.219 274 L C 1.181 178.093 176.870 0.071 0.000 1.133 274 L CA 0.335 55.214 54.840 0.064 0.000 0.816 274 L CB -0.381 41.757 42.059 0.132 0.000 0.933 274 L HN 0.620 nan 8.230 nan 0.000 0.449 275 K N 0.290 120.733 120.400 0.071 0.000 3.125 275 K HA -0.172 4.148 4.320 0.001 0.000 0.268 275 K C -0.258 176.346 176.600 0.007 0.000 1.078 275 K CA 0.601 56.905 56.287 0.029 0.000 0.775 275 K CB -1.417 31.084 32.500 0.002 0.000 1.253 275 K HN 0.320 nan 8.250 nan 0.000 0.486 276 M N 0.402 120.004 119.600 0.004 0.000 2.537 276 M HA 0.182 4.663 4.480 0.001 0.000 0.324 276 M C 0.406 176.584 176.300 -0.205 0.000 1.187 276 M CA -0.804 54.409 55.300 -0.144 0.000 0.993 276 M CB 1.006 33.428 32.600 -0.296 0.000 1.666 276 M HN 0.013 nan 8.290 nan 0.000 0.461 277 D N 1.406 121.696 120.400 -0.184 0.000 2.531 277 D HA -0.045 4.596 4.640 0.001 0.000 0.239 277 D C 1.057 177.195 176.300 -0.271 0.000 1.144 277 D CA -0.012 53.894 54.000 -0.157 0.000 0.869 277 D CB 0.967 41.700 40.800 -0.111 0.000 1.160 277 D HN 0.875 nan 8.370 nan 0.000 0.484 278 c N 3.757 122.266 118.600 -0.151 0.000 2.437 278 c HA 0.013 4.583 4.570 0.001 0.000 0.283 278 c C 2.078 176.134 174.090 -0.057 0.000 1.424 278 c CA -0.116 56.156 56.329 -0.095 0.000 1.782 278 c CB -0.655 41.924 42.510 0.116 0.000 1.833 278 c HN 0.609 nan 8.230 nan 0.000 0.532 279 K N 0.986 121.367 120.400 -0.032 0.000 2.209 279 K HA -0.102 4.219 4.320 0.001 0.000 0.204 279 K C 2.113 178.769 176.600 0.094 0.000 1.048 279 K CA 1.435 57.773 56.287 0.085 0.000 0.940 279 K CB -0.156 32.403 32.500 0.098 0.000 0.729 279 K HN 0.569 nan 8.250 nan 0.000 0.451 280 E N 0.174 120.309 120.200 -0.109 0.000 2.153 280 E HA -0.179 4.172 4.350 0.001 0.000 0.194 280 E C 1.711 178.288 176.600 -0.038 0.000 0.988 280 E CA 1.272 57.604 56.400 -0.114 0.000 0.811 280 E CB -0.198 29.340 29.700 -0.270 0.000 0.746 280 E HN 0.555 nan 8.360 nan 0.000 0.466 281 Y N 0.612 120.958 120.300 0.077 0.000 2.509 281 Y HA -0.013 4.537 4.550 0.001 0.000 0.293 281 Y C 1.387 177.316 175.900 0.048 0.000 1.133 281 Y CA 0.293 58.422 58.100 0.047 0.000 1.283 281 Y CB 0.215 38.687 38.460 0.020 0.000 1.001 281 Y HN 0.009 nan 8.280 nan 0.000 0.555 282 N N -1.015 117.806 118.700 0.201 0.000 2.291 282 N HA -0.005 4.735 4.740 0.001 0.000 0.244 282 N C -1.063 174.511 175.510 0.107 0.000 1.216 282 N CA -0.156 52.988 53.050 0.157 0.000 0.879 282 N CB 0.201 38.804 38.487 0.193 0.000 1.167 282 N HN 0.312 nan 8.380 nan 0.000 0.515 283 Y N 2.938 123.155 120.300 -0.138 0.000 2.452 283 Y HA 0.072 4.623 4.550 0.001 0.000 0.348 283 Y C 0.734 176.440 175.900 -0.322 0.000 0.985 283 Y CA -0.353 57.446 58.100 -0.503 0.000 1.214 283 Y CB 0.621 38.777 38.460 -0.506 0.000 1.136 283 Y HN 0.022 nan 8.280 nan 0.000 0.523 284 D N 4.411 124.374 120.400 -0.727 0.000 2.369 284 D HA 0.076 4.716 4.640 0.001 0.000 0.211 284 D C -0.609 175.675 176.300 -0.025 0.000 1.077 284 D CA 0.004 53.737 54.000 -0.445 0.000 0.842 284 D CB 0.240 40.850 40.800 -0.317 0.000 0.947 284 D HN 0.649 nan 8.370 nan 0.000 0.509 285 K N -1.722 118.645 120.400 -0.054 0.000 2.607 285 K HA 0.591 4.912 4.320 0.001 0.000 0.287 285 K C -1.545 175.043 176.600 -0.020 0.000 0.996 285 K CA -0.830 55.493 56.287 0.060 0.000 0.876 285 K CB 1.368 33.924 32.500 0.094 0.000 1.496 285 K HN -0.184 nan 8.250 nan 0.000 0.415 286 S N 1.115 116.833 115.700 0.030 0.000 2.532 286 S HA 0.675 5.145 4.470 0.001 0.000 0.299 286 S C -0.536 174.068 174.600 0.007 0.000 1.105 286 S CA -0.869 57.332 58.200 0.001 0.000 1.018 286 S CB 0.656 63.882 63.200 0.043 0.000 1.021 286 S HN 0.598 nan 8.310 nan 0.000 0.483 287 I N -0.878 119.673 120.570 -0.032 0.000 2.934 287 I HA 0.789 4.960 4.170 0.001 0.000 0.306 287 I C -1.320 174.855 176.117 0.097 0.000 1.110 287 I CA -1.277 60.036 61.300 0.023 0.000 1.019 287 I CB 1.870 39.794 38.000 -0.127 0.000 1.227 287 I HN 0.263 nan 8.210 nan 0.000 0.434 288 V N 2.795 122.837 119.914 0.214 0.000 2.350 288 V HA 0.405 4.525 4.120 0.001 0.000 0.276 288 V C -0.902 175.356 176.094 0.274 0.000 1.028 288 V CA 0.074 62.521 62.300 0.246 0.000 0.860 288 V CB 0.917 32.905 31.823 0.275 0.000 0.990 288 V HN 0.751 nan 8.190 nan 0.000 0.453 289 D N 2.975 123.485 120.400 0.183 0.000 2.358 289 D HA 0.203 4.843 4.640 0.001 0.000 0.253 289 D C 1.054 177.412 176.300 0.097 0.000 1.288 289 D CA -0.056 54.026 54.000 0.136 0.000 0.950 289 D CB 1.844 42.692 40.800 0.080 0.000 1.197 289 D HN 0.474 nan 8.370 nan 0.000 0.550 290 S N 1.196 116.940 115.700 0.074 0.000 2.481 290 S HA 0.006 4.476 4.470 0.001 0.000 0.231 290 S C 1.806 176.424 174.600 0.031 0.000 0.996 290 S CA 0.709 58.935 58.200 0.044 0.000 0.942 290 S CB 0.102 63.292 63.200 -0.018 0.000 0.768 290 S HN 0.381 nan 8.310 nan 0.000 0.520 291 G N 0.358 109.157 108.800 -0.001 0.000 2.985 291 G HA2 0.258 4.219 3.960 0.001 0.000 0.209 291 G HA3 0.258 4.219 3.960 0.001 0.000 0.209 291 G C 0.187 175.068 174.900 -0.032 0.000 1.165 291 G CA 0.055 45.123 45.100 -0.054 0.000 0.776 291 G HN 0.479 nan 8.290 nan 0.000 0.541 292 T N 0.077 114.639 114.554 0.013 0.000 2.824 292 T HA 0.384 4.735 4.350 0.001 0.000 0.280 292 T C 1.273 176.000 174.700 0.045 0.000 0.995 292 T CA -0.349 61.763 62.100 0.020 0.000 1.009 292 T CB 1.975 70.852 68.868 0.016 0.000 0.955 292 T HN -0.047 nan 8.240 nan 0.000 0.452 293 T N 3.007 117.587 114.554 0.043 0.000 2.770 293 T HA 0.010 4.361 4.350 0.001 0.000 0.263 293 T C 1.046 175.778 174.700 0.053 0.000 1.039 293 T CA 0.850 62.986 62.100 0.060 0.000 1.142 293 T CB -0.058 68.840 68.868 0.050 0.000 0.868 293 T HN 0.391 nan 8.240 nan 0.000 0.435 294 N N 1.174 119.890 118.700 0.025 0.000 2.463 294 N HA 0.363 5.104 4.740 0.001 0.000 0.270 294 N C -0.745 174.768 175.510 0.005 0.000 1.205 294 N CA -0.738 52.314 53.050 0.003 0.000 0.974 294 N CB 0.378 38.848 38.487 -0.029 0.000 1.197 294 N HN 0.088 nan 8.380 nan 0.000 0.504 295 L N 1.378 122.595 121.223 -0.010 0.000 2.369 295 L HA 0.226 4.566 4.340 0.001 0.000 0.279 295 L C -0.160 176.696 176.870 -0.022 0.000 1.108 295 L CA 0.249 55.082 54.840 -0.012 0.000 0.852 295 L CB -0.177 41.868 42.059 -0.023 0.000 1.169 295 L HN 0.344 nan 8.230 nan 0.000 0.452 296 R N 6.147 126.636 120.500 -0.019 0.000 2.393 296 R HA 0.694 5.034 4.340 0.001 0.000 0.310 296 R C -1.242 175.054 176.300 -0.007 0.000 0.968 296 R CA -0.765 55.317 56.100 -0.030 0.000 0.867 296 R CB 1.398 31.663 30.300 -0.058 0.000 1.124 296 R HN 0.609 nan 8.270 nan 0.000 0.450 297 L N 3.533 124.775 121.223 0.032 0.000 2.370 297 L HA 0.514 4.855 4.340 0.001 0.000 0.266 297 L C -2.363 174.546 176.870 0.066 0.000 1.002 297 L CA -2.750 52.141 54.840 0.085 0.000 0.818 297 L CB 2.402 44.576 42.059 0.192 0.000 1.325 297 L HN 0.282 nan 8.230 nan 0.000 0.418 298 P HA -0.018 nan 4.420 nan 0.000 0.267 298 P C 0.226 177.605 177.300 0.131 0.000 1.200 298 P CA -0.101 63.032 63.100 0.055 0.000 0.772 298 P CB 0.683 32.439 31.700 0.093 0.000 0.855 299 K N 3.811 124.275 120.400 0.107 0.000 2.077 299 K HA -0.287 4.033 4.320 0.001 0.000 0.213 299 K C 1.796 178.514 176.600 0.197 0.000 1.051 299 K CA 2.117 58.492 56.287 0.148 0.000 0.929 299 K CB -0.199 32.363 32.500 0.103 0.000 0.715 299 K HN 0.246 nan 8.250 nan 0.000 0.451 300 K N 0.067 120.555 120.400 0.147 0.000 2.057 300 K HA -0.111 4.209 4.320 0.001 0.000 0.207 300 K C 1.825 178.496 176.600 0.117 0.000 1.049 300 K CA 1.511 57.862 56.287 0.107 0.000 0.931 300 K CB 0.112 32.651 32.500 0.064 0.000 0.714 300 K HN 0.074 nan 8.250 nan 0.000 0.440 301 V N 0.854 120.861 119.914 0.154 0.000 2.488 301 V HA -0.167 3.954 4.120 0.001 0.000 0.246 301 V C 1.954 178.148 176.094 0.166 0.000 1.046 301 V CA 1.480 63.886 62.300 0.178 0.000 1.053 301 V CB -0.588 31.381 31.823 0.244 0.000 0.679 301 V HN 0.324 nan 8.190 nan 0.000 0.458 302 F N 1.569 121.557 119.950 0.063 0.000 2.102 302 F HA -0.157 4.370 4.527 0.001 0.000 0.298 302 F C 2.461 178.296 175.800 0.059 0.000 1.105 302 F CA 1.856 59.892 58.000 0.061 0.000 1.239 302 F CB -0.126 38.909 39.000 0.059 0.000 0.991 302 F HN 0.112 nan 8.300 nan 0.000 0.474 303 E N 0.678 120.916 120.200 0.063 0.000 2.106 303 E HA -0.156 4.194 4.350 0.001 0.000 0.192 303 E C 2.430 178.953 176.600 -0.128 0.000 0.984 303 E CA 1.142 57.505 56.400 -0.061 0.000 0.806 303 E CB -0.915 28.826 29.700 0.068 0.000 0.750 303 E HN 0.511 nan 8.360 nan 0.000 0.458 304 A N 1.542 124.329 122.820 -0.055 0.000 1.898 304 A HA -0.043 4.278 4.320 0.001 0.000 0.216 304 A C 2.428 179.957 177.584 -0.092 0.000 1.181 304 A CA 1.948 53.954 52.037 -0.051 0.000 0.620 304 A CB -0.546 18.461 19.000 0.010 0.000 0.819 304 A HN 0.262 nan 8.150 nan 0.000 0.442 305 A N -0.531 122.225 122.820 -0.107 0.000 1.877 305 A HA -0.010 4.311 4.320 0.001 0.000 0.216 305 A C 2.229 179.704 177.584 -0.181 0.000 1.186 305 A CA 1.815 53.782 52.037 -0.116 0.000 0.620 305 A CB -0.989 17.954 19.000 -0.096 0.000 0.822 305 A HN 0.390 nan 8.150 nan 0.000 0.443 306 V N 0.542 120.254 119.914 -0.336 0.000 2.343 306 V HA -0.278 3.843 4.120 0.001 0.000 0.247 306 V C 2.562 178.379 176.094 -0.462 0.000 1.051 306 V CA 2.373 64.406 62.300 -0.445 0.000 1.036 306 V CB -0.682 30.767 31.823 -0.623 0.000 0.654 306 V HN 0.727 nan 8.190 nan 0.000 0.451 307 K N -0.112 120.092 120.400 -0.327 0.000 2.063 307 K HA -0.223 4.098 4.320 0.001 0.000 0.208 307 K C 2.418 178.896 176.600 -0.203 0.000 1.048 307 K CA 1.956 58.088 56.287 -0.258 0.000 0.928 307 K CB -0.268 32.134 32.500 -0.163 0.000 0.713 307 K HN 0.412 nan 8.250 nan 0.000 0.442 308 S N 0.228 115.838 115.700 -0.150 0.000 2.395 308 S HA 0.006 4.477 4.470 0.001 0.000 0.225 308 S C 1.864 176.431 174.600 -0.055 0.000 1.027 308 S CA 0.666 58.816 58.200 -0.083 0.000 0.965 308 S CB -0.142 63.028 63.200 -0.049 0.000 0.812 308 S HN 0.356 nan 8.310 nan 0.000 0.482 309 I N 1.003 121.535 120.570 -0.063 0.000 2.353 309 I HA -0.109 4.062 4.170 0.001 0.000 0.248 309 I C 2.513 178.656 176.117 0.043 0.000 1.119 309 I CA 0.932 62.279 61.300 0.078 0.000 1.417 309 I CB -0.255 37.880 38.000 0.224 0.000 1.078 309 I HN 0.217 nan 8.210 nan 0.000 0.421 310 K N 1.125 121.365 120.400 -0.268 0.000 2.032 310 K HA -0.195 4.126 4.320 0.001 0.000 0.209 310 K C 2.303 178.859 176.600 -0.074 0.000 1.048 310 K CA 1.718 57.857 56.287 -0.246 0.000 0.927 310 K CB -0.303 31.901 32.500 -0.492 0.000 0.712 310 K HN 0.316 nan 8.250 nan 0.000 0.441 311 A N 1.394 124.159 122.820 -0.092 0.000 1.877 311 A HA -0.141 4.179 4.320 0.001 0.000 0.216 311 A C 2.358 179.926 177.584 -0.028 0.000 1.186 311 A CA 1.951 53.954 52.037 -0.057 0.000 0.620 311 A CB -0.724 18.242 19.000 -0.057 0.000 0.822 311 A HN 0.364 nan 8.150 nan 0.000 0.443 312 A N 0.001 122.820 122.820 -0.002 0.000 1.972 312 A HA -0.020 4.301 4.320 0.001 0.000 0.219 312 A C 2.174 179.746 177.584 -0.020 0.000 1.169 312 A CA 2.026 54.070 52.037 0.012 0.000 0.635 312 A CB -0.650 18.389 19.000 0.064 0.000 0.810 312 A HN 1.067 nan 8.150 nan 0.000 0.446 313 S N -0.249 115.440 115.700 -0.018 0.000 2.582 313 S HA 0.098 4.569 4.470 0.001 0.000 0.234 313 S C 1.287 175.839 174.600 -0.080 0.000 0.961 313 S CA 0.578 58.710 58.200 -0.114 0.000 0.953 313 S CB -0.414 62.676 63.200 -0.183 0.000 0.800 313 S HN 0.728 nan 8.310 nan 0.000 0.471 314 S N 0.637 116.301 115.700 -0.059 0.000 2.537 314 S HA -0.111 4.360 4.470 0.001 0.000 0.240 314 S C 1.607 176.145 174.600 -0.104 0.000 0.981 314 S CA 1.232 59.390 58.200 -0.070 0.000 0.948 314 S CB -1.055 62.111 63.200 -0.057 0.000 0.759 314 S HN 0.539 nan 8.310 nan 0.000 0.531 315 T N 1.321 115.809 114.554 -0.111 0.000 3.007 315 T HA 0.051 4.402 4.350 0.001 0.000 0.270 315 T C 0.225 174.839 174.700 -0.144 0.000 1.107 315 T CA 0.633 62.669 62.100 -0.108 0.000 1.118 315 T CB -0.248 68.564 68.868 -0.093 0.000 0.889 315 T HN 0.657 nan 8.240 nan 0.000 0.506 316 E N 0.910 120.973 120.200 -0.228 0.000 2.266 316 E HA 0.400 4.751 4.350 0.001 0.000 0.268 316 E C -1.066 175.153 176.600 -0.635 0.000 0.879 316 E CA -0.998 55.166 56.400 -0.393 0.000 0.762 316 E CB 1.542 31.005 29.700 -0.396 0.000 1.199 316 E HN -0.040 nan 8.360 nan 0.000 0.422 317 K N 2.517 122.575 120.400 -0.570 0.000 2.307 317 K HA 0.449 4.769 4.320 0.001 0.000 0.263 317 K C -0.879 175.431 176.600 -0.483 0.000 0.973 317 K CA -0.352 55.687 56.287 -0.412 0.000 0.846 317 K CB 0.789 33.191 32.500 -0.163 0.000 1.100 317 K HN 0.378 nan 8.250 nan 0.000 0.438 318 F N 3.021 123.049 119.950 0.131 0.000 2.483 318 F HA 0.397 4.925 4.527 0.001 0.000 0.329 318 F C -1.409 174.464 175.800 0.122 0.000 1.064 318 F CA -2.175 55.823 58.000 -0.003 0.000 0.986 318 F CB 0.815 39.657 39.000 -0.263 0.000 1.218 318 F HN 0.334 nan 8.300 nan 0.000 0.484 319 P HA 0.040 nan 4.420 nan 0.000 0.271 319 P C -0.090 177.404 177.300 0.322 0.000 1.218 319 P CA -0.078 63.151 63.100 0.215 0.000 0.780 319 P CB 0.901 32.678 31.700 0.129 0.000 0.901 320 D N 2.297 122.883 120.400 0.311 0.000 2.228 320 D HA -0.129 4.512 4.640 0.001 0.000 0.203 320 D C 2.071 178.557 176.300 0.310 0.000 0.988 320 D CA 1.775 55.997 54.000 0.370 0.000 0.864 320 D CB -0.540 40.400 40.800 0.233 0.000 0.928 320 D HN 0.632 nan 8.370 nan 0.000 0.469 321 G N 0.185 109.114 108.800 0.215 0.000 2.448 321 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 321 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 321 G C 1.406 176.397 174.900 0.151 0.000 1.127 321 G CA 0.209 45.408 45.100 0.164 0.000 0.766 321 G HN 0.270 nan 8.290 nan 0.000 0.552 322 F N 0.407 120.334 119.950 -0.038 0.000 2.146 322 F HA 0.009 4.536 4.527 0.001 0.000 0.298 322 F C 2.136 177.821 175.800 -0.191 0.000 1.096 322 F CA 1.002 58.874 58.000 -0.212 0.000 1.275 322 F CB -0.323 38.382 39.000 -0.492 0.000 1.008 322 F HN 0.221 nan 8.300 nan 0.000 0.480 323 W N 0.434 121.618 121.300 -0.193 0.000 2.595 323 W HA 0.040 4.701 4.660 0.001 0.000 0.257 323 W C 1.665 178.239 176.519 0.092 0.000 1.267 323 W CA 0.354 57.489 57.345 -0.350 0.000 1.300 323 W CB -0.341 29.024 29.460 -0.158 0.000 1.120 323 W HN -0.012 nan 8.180 nan 0.000 0.618 324 L N 0.246 121.642 121.223 0.288 0.000 2.592 324 L HA 0.309 4.650 4.340 0.001 0.000 0.227 324 L C 1.822 178.795 176.870 0.171 0.000 1.127 324 L CA 0.569 55.571 54.840 0.269 0.000 0.884 324 L CB -0.748 41.431 42.059 0.199 0.000 1.065 324 L HN 0.218 nan 8.230 nan 0.000 0.457 325 G N 0.709 109.581 108.800 0.119 0.000 2.153 325 G HA2 -0.303 3.658 3.960 0.001 0.000 0.252 325 G HA3 -0.303 3.658 3.960 0.001 0.000 0.252 325 G C 0.588 175.526 174.900 0.063 0.000 0.994 325 G CA 0.533 45.678 45.100 0.075 0.000 0.698 325 G HN 0.541 nan 8.290 nan 0.000 0.521 326 E N -0.757 119.486 120.200 0.072 0.000 2.474 326 E HA 0.214 4.564 4.350 0.001 0.000 0.195 326 E C 0.803 177.443 176.600 0.067 0.000 1.039 326 E CA 0.302 56.742 56.400 0.067 0.000 0.881 326 E CB 0.473 30.217 29.700 0.073 0.000 0.970 326 E HN 0.621 nan 8.360 nan 0.000 0.486 327 Q N 0.639 120.489 119.800 0.084 0.000 2.391 327 Q HA 0.341 4.682 4.340 0.001 0.000 0.279 327 Q C -1.514 174.563 176.000 0.129 0.000 1.028 327 Q CA -0.554 55.301 55.803 0.087 0.000 0.836 327 Q CB 1.552 30.344 28.738 0.090 0.000 1.414 327 Q HN 0.050 nan 8.270 nan 0.000 0.397 328 L N 1.984 123.247 121.223 0.066 0.000 2.418 328 L HA 0.548 4.888 4.340 0.001 0.000 0.265 328 L C -0.445 176.377 176.870 -0.079 0.000 1.143 328 L CA -0.799 54.069 54.840 0.047 0.000 0.809 328 L CB 1.418 43.467 42.059 -0.017 0.000 1.124 328 L HN 0.384 nan 8.230 nan 0.000 0.456 329 V N 0.919 120.701 119.914 -0.219 0.000 2.513 329 V HA 0.395 4.516 4.120 0.001 0.000 0.299 329 V C -0.423 175.328 176.094 -0.572 0.000 1.035 329 V CA -0.476 61.451 62.300 -0.622 0.000 0.889 329 V CB 1.735 32.782 31.823 -1.293 0.000 0.988 329 V HN 0.838 nan 8.190 nan 0.000 0.440 330 c N 4.231 122.431 118.600 -0.668 0.000 2.563 330 c HA 0.690 5.261 4.570 0.001 0.000 0.314 330 c C -0.688 173.062 174.090 -0.566 0.000 1.199 330 c CA -1.036 55.041 56.329 -0.421 0.000 1.564 330 c CB 1.462 43.836 42.510 -0.227 0.000 2.173 330 c HN 0.870 nan 8.230 nan 0.000 0.485 331 W N 0.903 122.202 121.300 -0.003 0.000 2.882 331 W HA 0.434 5.094 4.660 0.001 0.000 0.345 331 W C -0.078 176.434 176.519 -0.012 0.000 1.125 331 W CA -0.512 56.826 57.345 -0.011 0.000 1.167 331 W CB 1.093 30.537 29.460 -0.027 0.000 1.431 331 W HN 0.725 nan 8.180 nan 0.000 0.543 332 Q N 1.626 121.557 119.800 0.219 0.000 2.304 332 Q HA 0.242 4.583 4.340 0.001 0.000 0.301 332 Q C 0.344 176.417 176.000 0.123 0.000 1.063 332 Q CA 0.184 56.061 55.803 0.123 0.000 0.947 332 Q CB 0.774 29.569 28.738 0.095 0.000 1.201 332 Q HN 0.445 nan 8.270 nan 0.000 0.389 333 A N 3.510 126.379 122.820 0.082 0.000 2.591 333 A HA 0.301 4.622 4.320 0.001 0.000 0.244 333 A C 1.235 178.865 177.584 0.077 0.000 1.031 333 A CA 0.814 52.896 52.037 0.075 0.000 0.767 333 A CB -0.861 18.167 19.000 0.047 0.000 0.942 333 A HN 1.487 nan 8.150 nan 0.000 0.514 334 G N 1.598 110.453 108.800 0.092 0.000 2.176 334 G HA2 -0.205 3.756 3.960 0.001 0.000 0.253 334 G HA3 -0.205 3.756 3.960 0.001 0.000 0.253 334 G C 0.717 175.648 174.900 0.052 0.000 0.979 334 G CA 1.151 46.300 45.100 0.083 0.000 0.641 334 G HN 2.230 nan 8.290 nan 0.000 0.530 335 T N -1.797 112.772 114.554 0.025 0.000 3.182 335 T HA 0.442 4.793 4.350 0.001 0.000 0.277 335 T C 0.705 175.241 174.700 -0.274 0.000 1.013 335 T CA 0.829 62.898 62.100 -0.052 0.000 0.900 335 T CB 0.436 69.311 68.868 0.011 0.000 1.098 335 T HN 0.341 nan 8.240 nan 0.000 0.543 336 T N 5.983 120.296 114.554 -0.403 0.000 2.831 336 T HA 0.189 4.540 4.350 0.001 0.000 0.291 336 T C -2.177 171.840 174.700 -1.137 0.000 0.981 336 T CA -0.552 60.909 62.100 -1.066 0.000 1.174 336 T CB 0.705 68.785 68.868 -1.314 0.000 0.929 336 T HN 0.235 nan 8.240 nan 0.000 0.532 337 P HA 0.128 nan 4.420 nan 0.000 0.220 337 P C 0.185 177.283 177.300 -0.338 0.000 1.806 337 P CA -0.361 62.380 63.100 -0.598 0.000 0.976 337 P CB -0.310 31.093 31.700 -0.494 0.000 1.952 338 W N 1.326 122.520 121.300 -0.178 0.000 2.331 338 W HA -0.155 4.506 4.660 0.001 0.000 0.291 338 W C 1.895 178.433 176.519 0.032 0.000 1.214 338 W CA 0.818 58.121 57.345 -0.070 0.000 1.228 338 W CB -1.341 28.056 29.460 -0.105 0.000 1.135 338 W HN 0.269 nan 8.180 nan 0.000 0.537 339 N N 0.603 119.396 118.700 0.156 0.000 2.453 339 N HA -0.094 4.647 4.740 0.001 0.000 0.183 339 N C 1.625 177.145 175.510 0.017 0.000 1.041 339 N CA 1.177 54.249 53.050 0.036 0.000 0.900 339 N CB -0.350 38.060 38.487 -0.128 0.000 0.961 339 N HN 0.295 nan 8.380 nan 0.000 0.443 340 I N -2.659 117.900 120.570 -0.018 0.000 3.578 340 I HA 0.154 4.325 4.170 0.001 0.000 0.295 340 I C -0.545 175.463 176.117 -0.182 0.000 1.280 340 I CA 0.158 61.377 61.300 -0.136 0.000 1.347 340 I CB -0.022 37.827 38.000 -0.251 0.000 1.051 340 I HN -0.215 nan 8.210 nan 0.000 0.460 341 F N 3.663 123.695 119.950 0.138 0.000 2.421 341 F HA 0.588 5.116 4.527 0.001 0.000 0.337 341 F C -2.123 173.826 175.800 0.249 0.000 1.105 341 F CA -2.721 55.430 58.000 0.251 0.000 1.049 341 F CB 0.840 40.001 39.000 0.267 0.000 1.139 341 F HN -0.143 nan 8.300 nan 0.000 0.479 342 P HA 0.221 nan 4.420 nan 0.000 0.279 342 P C -0.867 176.660 177.300 0.378 0.000 1.252 342 P CA -0.365 62.926 63.100 0.319 0.000 0.811 342 P CB 1.578 33.419 31.700 0.235 0.000 1.035 343 V N -0.347 119.717 119.914 0.251 0.000 2.649 343 V HA 0.429 4.550 4.120 0.001 0.000 0.292 343 V C 0.140 176.341 176.094 0.178 0.000 1.055 343 V CA -0.479 61.962 62.300 0.235 0.000 1.023 343 V CB 0.137 32.050 31.823 0.151 0.000 0.992 343 V HN 0.279 nan 8.190 nan 0.000 0.480 344 I N 3.726 124.397 120.570 0.168 0.000 2.354 344 I HA 0.418 4.589 4.170 0.001 0.000 0.292 344 I C 0.186 176.306 176.117 0.005 0.000 0.989 344 I CA -0.018 61.316 61.300 0.056 0.000 1.188 344 I CB 1.808 39.808 38.000 -0.000 0.000 1.342 344 I HN 0.708 nan 8.210 nan 0.000 0.457 345 S N 7.279 122.951 115.700 -0.047 0.000 2.437 345 S HA 0.588 5.058 4.470 0.001 0.000 0.305 345 S C -0.368 174.117 174.600 -0.191 0.000 1.109 345 S CA -0.610 57.497 58.200 -0.156 0.000 1.099 345 S CB 1.029 64.116 63.200 -0.187 0.000 1.004 345 S HN 0.353 nan 8.310 nan 0.000 0.475 346 L N 3.926 124.968 121.223 -0.303 0.000 2.280 346 L HA 0.465 4.806 4.340 0.001 0.000 0.287 346 L C -1.228 175.366 176.870 -0.462 0.000 1.023 346 L CA -0.761 53.892 54.840 -0.312 0.000 0.819 346 L CB 0.525 42.398 42.059 -0.310 0.000 1.212 346 L HN 0.609 nan 8.230 nan 0.000 0.420 347 Y N 4.035 124.064 120.300 -0.452 0.000 2.350 347 Y HA 0.436 4.987 4.550 0.001 0.000 0.340 347 Y C 0.177 175.772 175.900 -0.508 0.000 1.006 347 Y CA -0.303 57.498 58.100 -0.499 0.000 1.166 347 Y CB 0.959 39.166 38.460 -0.422 0.000 1.168 347 Y HN 0.376 nan 8.280 nan 0.000 0.502 348 L N 4.388 125.220 121.223 -0.652 0.000 2.334 348 L HA 0.451 4.792 4.340 0.001 0.000 0.275 348 L C 0.225 176.859 176.870 -0.393 0.000 1.036 348 L CA -1.009 53.468 54.840 -0.605 0.000 0.807 348 L CB 1.487 42.984 42.059 -0.937 0.000 1.231 348 L HN 0.624 nan 8.230 nan 0.000 0.438 349 M N 1.723 121.248 119.600 -0.125 0.000 2.260 349 M HA 0.146 4.627 4.480 0.001 0.000 0.348 349 M C 0.530 176.923 176.300 0.156 0.000 1.342 349 M CA 0.349 55.667 55.300 0.031 0.000 1.040 349 M CB 0.587 33.230 32.600 0.072 0.000 1.810 349 M HN 0.719 nan 8.290 nan 0.000 0.453 350 G N 3.327 112.268 108.800 0.235 0.000 2.543 350 G HA2 0.210 4.171 3.960 0.001 0.000 0.290 350 G HA3 0.210 4.171 3.960 0.001 0.000 0.290 350 G C -0.004 175.061 174.900 0.274 0.000 1.310 350 G CA -0.453 44.873 45.100 0.378 0.000 1.025 350 G HN 0.881 nan 8.290 nan 0.000 0.502 351 E N -1.488 118.870 120.200 0.264 0.000 2.489 351 E HA 0.110 4.460 4.350 0.001 0.000 0.193 351 E C 0.002 176.681 176.600 0.131 0.000 1.057 351 E CA 0.067 56.571 56.400 0.173 0.000 0.866 351 E CB 0.642 30.426 29.700 0.139 0.000 0.916 351 E HN 0.045 nan 8.360 nan 0.000 0.500 352 V N 1.270 121.272 119.914 0.148 0.000 2.628 352 V HA 0.118 4.239 4.120 0.001 0.000 0.306 352 V C 0.294 176.454 176.094 0.110 0.000 1.045 352 V CA -0.832 61.536 62.300 0.114 0.000 0.905 352 V CB 1.982 33.874 31.823 0.114 0.000 0.997 352 V HN -0.000 nan 8.190 nan 0.000 0.436 353 T N 4.747 119.351 114.554 0.083 0.000 2.849 353 T HA 0.010 4.361 4.350 0.001 0.000 0.289 353 T C 0.700 175.448 174.700 0.079 0.000 1.010 353 T CA 0.436 62.580 62.100 0.073 0.000 1.161 353 T CB 0.021 68.922 68.868 0.055 0.000 0.989 353 T HN 0.792 nan 8.240 nan 0.000 0.523 354 Q N -0.356 119.491 119.800 0.078 0.000 2.406 354 Q HA -0.193 4.148 4.340 0.001 0.000 0.236 354 Q C 0.071 176.131 176.000 0.100 0.000 0.799 354 Q CA 1.316 57.164 55.803 0.075 0.000 1.286 354 Q CB -1.272 27.502 28.738 0.059 0.000 1.615 354 Q HN 0.812 nan 8.270 nan 0.000 0.621 355 Q N 0.222 120.099 119.800 0.129 0.000 2.214 355 Q HA 0.649 4.989 4.340 0.001 0.000 0.251 355 Q C 0.225 176.347 176.000 0.203 0.000 0.936 355 Q CA 0.064 55.972 55.803 0.174 0.000 0.894 355 Q CB 1.920 30.777 28.738 0.198 0.000 1.252 355 Q HN 0.299 nan 8.270 nan 0.000 0.448 356 S N 0.432 116.281 115.700 0.248 0.000 2.671 356 S HA 0.807 5.278 4.470 0.001 0.000 0.277 356 S C -1.075 173.707 174.600 0.303 0.000 1.165 356 S CA -0.901 57.434 58.200 0.224 0.000 0.822 356 S CB 1.050 64.328 63.200 0.131 0.000 1.150 356 S HN 0.565 nan 8.310 nan 0.000 0.479 357 F N -0.990 118.956 119.950 -0.006 0.000 2.640 357 F HA 0.899 5.427 4.527 0.001 0.000 0.324 357 F C -0.472 175.110 175.800 -0.364 0.000 1.077 357 F CA -1.321 56.530 58.000 -0.248 0.000 0.965 357 F CB 1.455 40.037 39.000 -0.696 0.000 1.351 357 F HN 0.928 nan 8.300 nan 0.000 0.487 358 R N 2.133 122.373 120.500 -0.433 0.000 2.740 358 R HA 0.820 5.161 4.340 0.001 0.000 0.282 358 R C -1.327 174.687 176.300 -0.478 0.000 0.969 358 R CA -0.892 54.718 56.100 -0.816 0.000 0.918 358 R CB 2.309 31.737 30.300 -1.453 0.000 1.175 358 R HN 0.982 nan 8.270 nan 0.000 0.464 359 I N -0.778 119.467 120.570 -0.542 0.000 2.441 359 I HA 0.495 4.665 4.170 0.001 0.000 0.295 359 I C -0.911 175.068 176.117 -0.230 0.000 0.994 359 I CA -0.762 60.285 61.300 -0.421 0.000 1.144 359 I CB 2.421 39.947 38.000 -0.791 0.000 1.314 359 I HN 0.485 nan 8.210 nan 0.000 0.445 360 T N 6.887 121.454 114.554 0.022 0.000 2.797 360 T HA 0.569 4.920 4.350 0.001 0.000 0.279 360 T C -0.178 174.653 174.700 0.218 0.000 0.991 360 T CA -0.353 61.790 62.100 0.071 0.000 0.979 360 T CB 1.329 70.234 68.868 0.062 0.000 0.943 360 T HN 0.326 nan 8.240 nan 0.000 0.444 361 I N 4.290 124.966 120.570 0.176 0.000 2.362 361 I HA 0.385 4.556 4.170 0.001 0.000 0.289 361 I C -0.314 175.943 176.117 0.234 0.000 0.994 361 I CA -0.986 60.451 61.300 0.227 0.000 1.158 361 I CB 1.019 39.163 38.000 0.239 0.000 1.315 361 I HN 0.386 nan 8.210 nan 0.000 0.451 362 L N 9.085 130.384 121.223 0.126 0.000 2.399 362 L HA 0.455 4.796 4.340 0.001 0.000 0.265 362 L C -1.129 175.648 176.870 -0.154 0.000 1.089 362 L CA -1.551 53.312 54.840 0.037 0.000 0.802 362 L CB 0.215 42.231 42.059 -0.073 0.000 1.180 362 L HN 0.312 nan 8.230 nan 0.000 0.454 363 P HA -0.177 nan 4.420 nan 0.000 0.221 363 P C 0.871 177.857 177.300 -0.523 0.000 1.145 363 P CA 1.036 63.581 63.100 -0.925 0.000 0.795 363 P CB 0.333 31.827 31.700 -0.343 0.000 0.775 364 Q N -0.352 119.145 119.800 -0.505 0.000 2.291 364 Q HA -0.137 4.204 4.340 0.001 0.000 0.206 364 Q C 2.355 178.209 176.000 -0.244 0.000 0.976 364 Q CA 1.431 56.871 55.803 -0.605 0.000 0.875 364 Q CB -0.491 27.759 28.738 -0.813 0.000 0.927 364 Q HN 0.463 nan 8.270 nan 0.000 0.450 365 Q N -1.406 118.281 119.800 -0.189 0.000 2.134 365 Q HA -0.065 4.276 4.340 0.001 0.000 0.195 365 Q C 1.346 177.377 176.000 0.052 0.000 0.958 365 Q CA 1.059 56.843 55.803 -0.032 0.000 0.840 365 Q CB 0.087 28.846 28.738 0.036 0.000 0.918 365 Q HN 0.666 nan 8.270 nan 0.000 0.467 366 Y N -1.052 119.275 120.300 0.045 0.000 2.511 366 Y HA 0.326 4.877 4.550 0.001 0.000 0.279 366 Y C 0.200 176.125 175.900 0.043 0.000 1.157 366 Y CA -0.148 57.962 58.100 0.016 0.000 1.300 366 Y CB -0.036 38.425 38.460 0.001 0.000 1.052 366 Y HN -0.157 nan 8.280 nan 0.000 0.529 367 L N 3.422 124.630 121.223 -0.026 0.000 2.272 367 L HA 0.403 4.744 4.340 0.001 0.000 0.284 367 L C 0.129 177.152 176.870 0.254 0.000 1.045 367 L CA -0.457 54.439 54.840 0.093 0.000 0.842 367 L CB 0.825 42.761 42.059 -0.205 0.000 1.224 367 L HN 0.132 nan 8.230 nan 0.000 0.430 368 R N 5.012 125.675 120.500 0.270 0.000 2.265 368 R HA 0.355 4.696 4.340 0.001 0.000 0.314 368 R C -2.440 174.032 176.300 0.287 0.000 1.053 368 R CA -1.461 54.784 56.100 0.242 0.000 0.931 368 R CB 1.029 31.415 30.300 0.142 0.000 1.024 368 R HN 0.193 nan 8.270 nan 0.000 0.457 369 P HA 0.015 nan 4.420 nan 0.000 0.271 369 P C -1.120 176.150 177.300 -0.050 0.000 1.216 369 P CA -0.205 62.883 63.100 -0.020 0.000 0.771 369 P CB 1.006 32.712 31.700 0.011 0.000 0.864 370 V N 4.013 123.850 119.914 -0.128 0.000 2.313 370 V HA 0.177 4.298 4.120 0.001 0.000 0.278 370 V C 0.312 176.349 176.094 -0.096 0.000 1.017 370 V CA -0.534 61.721 62.300 -0.076 0.000 0.823 370 V CB 0.669 32.461 31.823 -0.051 0.000 1.010 370 V HN 0.424 nan 8.190 nan 0.000 0.443 371 E N 3.458 123.617 120.200 -0.068 0.000 2.324 371 E HA 0.415 4.766 4.350 0.001 0.000 0.271 371 E C -0.367 176.201 176.600 -0.053 0.000 1.028 371 E CA 0.293 56.656 56.400 -0.061 0.000 0.890 371 E CB 0.516 30.190 29.700 -0.043 0.000 1.004 371 E HN 0.639 nan 8.360 nan 0.000 0.431 372 D N 2.592 122.960 120.400 -0.053 0.000 2.591 372 D HA 0.063 4.703 4.640 0.001 0.000 0.222 372 D C 0.370 176.647 176.300 -0.038 0.000 1.360 372 D CA -0.431 53.542 54.000 -0.044 0.000 0.967 372 D CB 1.135 41.908 40.800 -0.046 0.000 1.456 372 D HN 0.169 nan 8.370 nan 0.000 0.588 373 V N 3.154 123.050 119.914 -0.030 0.000 2.380 373 V HA -0.235 3.886 4.120 0.001 0.000 0.251 373 V C 2.532 178.612 176.094 -0.024 0.000 1.063 373 V CA 2.440 64.725 62.300 -0.025 0.000 1.055 373 V CB -0.722 31.089 31.823 -0.020 0.000 0.657 373 V HN 0.699 nan 8.190 nan 0.000 0.455 374 A N 0.481 123.286 122.820 -0.025 0.000 2.019 374 A HA -0.172 4.149 4.320 0.001 0.000 0.219 374 A C 2.235 179.803 177.584 -0.027 0.000 1.164 374 A CA 2.126 54.150 52.037 -0.023 0.000 0.644 374 A CB -0.629 18.358 19.000 -0.022 0.000 0.805 374 A HN 0.656 nan 8.150 nan 0.000 0.449 375 T N -2.659 111.874 114.554 -0.034 0.000 3.145 375 T HA 0.137 4.488 4.350 0.001 0.000 0.255 375 T C 1.223 175.900 174.700 -0.038 0.000 1.039 375 T CA 0.709 62.784 62.100 -0.040 0.000 0.928 375 T CB -0.302 68.534 68.868 -0.055 0.000 1.029 375 T HN 0.497 nan 8.240 nan 0.000 0.554 376 S N 1.426 117.108 115.700 -0.031 0.000 2.607 376 S HA -0.115 4.356 4.470 0.001 0.000 0.224 376 S C 1.904 176.496 174.600 -0.014 0.000 0.969 376 S CA 0.245 58.429 58.200 -0.026 0.000 0.927 376 S CB -0.514 62.673 63.200 -0.022 0.000 0.772 376 S HN 0.825 nan 8.310 nan 0.000 0.533 377 Q N 0.427 120.220 119.800 -0.011 0.000 2.369 377 Q HA 0.081 4.422 4.340 0.001 0.000 0.206 377 Q C -0.348 175.656 176.000 0.007 0.000 0.963 377 Q CA 0.821 56.624 55.803 -0.001 0.000 0.894 377 Q CB -0.152 28.585 28.738 -0.002 0.000 0.965 377 Q HN 0.387 nan 8.270 nan 0.000 0.475 378 D N 0.528 120.926 120.400 -0.003 0.000 2.392 378 D HA 0.313 4.954 4.640 0.001 0.000 0.246 378 D C -1.186 175.111 176.300 -0.006 0.000 1.013 378 D CA -0.638 53.367 54.000 0.009 0.000 0.993 378 D CB 1.354 42.145 40.800 -0.016 0.000 1.219 378 D HN 0.020 nan 8.370 nan 0.000 0.538 379 D N 0.289 120.708 120.400 0.032 0.000 2.233 379 D HA 0.339 4.980 4.640 0.001 0.000 0.240 379 D C -0.528 175.682 176.300 -0.149 0.000 1.074 379 D CA -0.098 53.863 54.000 -0.065 0.000 0.838 379 D CB 0.999 41.843 40.800 0.072 0.000 1.124 379 D HN 0.163 nan 8.370 nan 0.000 0.475 380 c N 2.580 120.944 118.600 -0.394 0.000 2.561 380 c HA 0.623 5.193 4.570 0.001 0.000 0.319 380 c C -0.729 173.043 174.090 -0.531 0.000 1.198 380 c CA -0.743 55.398 56.329 -0.313 0.000 1.665 380 c CB 0.168 42.571 42.510 -0.178 0.000 2.258 380 c HN 0.526 nan 8.230 nan 0.000 0.493 381 Y N 0.221 120.521 120.300 -0.001 0.000 2.553 381 Y HA 0.536 5.086 4.550 0.001 0.000 0.347 381 Y C 0.141 176.111 175.900 0.117 0.000 1.019 381 Y CA -0.889 57.253 58.100 0.069 0.000 1.032 381 Y CB 1.236 39.755 38.460 0.099 0.000 1.284 381 Y HN 0.434 nan 8.280 nan 0.000 0.466 382 K N 1.426 121.996 120.400 0.284 0.000 2.164 382 K HA 0.344 4.664 4.320 0.001 0.000 0.258 382 K C -1.315 175.433 176.600 0.246 0.000 0.951 382 K CA -0.934 55.491 56.287 0.231 0.000 0.844 382 K CB 1.452 34.026 32.500 0.124 0.000 1.099 382 K HN 0.548 nan 8.250 nan 0.000 0.435 383 F N 2.117 121.982 119.950 -0.141 0.000 2.502 383 F HA 0.126 4.654 4.527 0.001 0.000 0.371 383 F C 0.446 176.229 175.800 -0.029 0.000 1.083 383 F CA -0.501 57.354 58.000 -0.242 0.000 1.174 383 F CB 0.422 38.934 39.000 -0.813 0.000 1.096 383 F HN 0.590 nan 8.300 nan 0.000 0.545 384 A N 7.908 130.602 122.820 -0.211 0.000 2.684 384 A HA 0.410 4.731 4.320 0.001 0.000 0.288 384 A C 0.060 177.468 177.584 -0.294 0.000 1.337 384 A CA -0.242 51.700 52.037 -0.158 0.000 0.946 384 A CB -1.041 17.960 19.000 0.001 0.000 1.093 384 A HN 0.610 nan 8.150 nan 0.000 0.543 385 I N 1.127 121.284 120.570 -0.689 0.000 2.433 385 I HA 0.428 4.599 4.170 0.001 0.000 0.292 385 I C 0.007 176.060 176.117 -0.106 0.000 1.001 385 I CA -0.382 60.650 61.300 -0.447 0.000 1.119 385 I CB 2.254 39.868 38.000 -0.643 0.000 1.289 385 I HN 0.306 nan 8.210 nan 0.000 0.438 386 S N 4.056 119.768 115.700 0.020 0.000 2.685 386 S HA 0.491 4.962 4.470 0.001 0.000 0.282 386 S C -0.963 173.404 174.600 -0.389 0.000 1.159 386 S CA -0.944 57.185 58.200 -0.118 0.000 0.833 386 S CB 1.991 65.119 63.200 -0.120 0.000 1.151 386 S HN 0.628 nan 8.310 nan 0.000 0.485 387 Q N 0.506 119.828 119.800 -0.797 0.000 2.261 387 Q HA 0.607 4.947 4.340 0.001 0.000 0.252 387 Q C -0.768 175.054 176.000 -0.297 0.000 0.915 387 Q CA -0.254 55.128 55.803 -0.701 0.000 0.915 387 Q CB 1.209 29.445 28.738 -0.837 0.000 1.204 387 Q HN 0.753 nan 8.270 nan 0.000 0.421 388 S N 1.033 116.623 115.700 -0.183 0.000 2.542 388 S HA 0.411 4.882 4.470 0.001 0.000 0.293 388 S C -0.060 174.462 174.600 -0.129 0.000 1.089 388 S CA -0.304 57.813 58.200 -0.138 0.000 0.961 388 S CB 1.468 64.593 63.200 -0.124 0.000 1.062 388 S HN 0.711 nan 8.310 nan 0.000 0.483 389 S N 1.154 116.776 115.700 -0.130 0.000 2.554 389 S HA 0.132 4.603 4.470 0.001 0.000 0.226 389 S C 0.743 175.212 174.600 -0.217 0.000 0.980 389 S CA 0.342 58.458 58.200 -0.141 0.000 0.939 389 S CB -0.172 62.980 63.200 -0.081 0.000 0.832 389 S HN 0.860 nan 8.310 nan 0.000 0.486 390 T N -1.774 112.648 114.554 -0.219 0.000 3.296 390 T HA 0.626 4.977 4.350 0.001 0.000 0.285 390 T C 0.819 175.347 174.700 -0.287 0.000 1.014 390 T CA 0.015 61.970 62.100 -0.241 0.000 0.920 390 T CB 0.062 68.827 68.868 -0.173 0.000 1.143 390 T HN 1.213 nan 8.240 nan 0.000 0.522 391 G N 1.075 109.684 108.800 -0.319 0.000 2.655 391 G HA2 -0.017 3.944 3.960 0.001 0.000 0.680 391 G HA3 -0.017 3.944 3.960 0.001 0.000 0.680 391 G C -0.490 174.311 174.900 -0.164 0.000 1.302 391 G CA -0.685 44.255 45.100 -0.266 0.000 0.872 391 G HN 0.461 nan 8.290 nan 0.000 0.540 392 T N 0.070 114.562 114.554 -0.102 0.000 2.884 392 T HA 0.495 4.845 4.350 0.001 0.000 0.298 392 T C 0.362 175.015 174.700 -0.078 0.000 0.998 392 T CA 0.111 62.178 62.100 -0.056 0.000 1.124 392 T CB 1.360 70.225 68.868 -0.006 0.000 0.931 392 T HN 1.127 nan 8.240 nan 0.000 0.531 393 V N 4.982 124.861 119.914 -0.059 0.000 2.407 393 V HA 0.317 4.437 4.120 0.001 0.000 0.291 393 V C -0.020 176.071 176.094 -0.006 0.000 1.018 393 V CA -0.719 61.552 62.300 -0.048 0.000 0.842 393 V CB 1.409 33.196 31.823 -0.060 0.000 0.996 393 V HN 0.900 nan 8.190 nan 0.000 0.426 394 M N 4.656 124.269 119.600 0.022 0.000 2.497 394 M HA 0.382 4.862 4.480 0.001 0.000 0.336 394 M C 0.962 177.312 176.300 0.084 0.000 1.378 394 M CA 0.197 55.527 55.300 0.051 0.000 1.375 394 M CB 0.461 33.100 32.600 0.065 0.000 1.337 394 M HN 0.803 nan 8.290 nan 0.000 0.461 395 G N 0.959 109.801 108.800 0.070 0.000 2.509 395 G HA2 0.514 4.475 3.960 0.001 0.000 0.269 395 G HA3 0.514 4.475 3.960 0.001 0.000 0.269 395 G C 0.847 175.812 174.900 0.109 0.000 1.416 395 G CA -0.044 45.104 45.100 0.079 0.000 1.052 395 G HN 0.699 nan 8.290 nan 0.000 0.542 396 A N -1.108 121.781 122.820 0.116 0.000 1.933 396 A HA -0.017 4.303 4.320 0.001 0.000 0.218 396 A C 2.517 180.193 177.584 0.153 0.000 1.175 396 A CA 2.756 54.882 52.037 0.149 0.000 0.628 396 A CB -0.895 18.242 19.000 0.228 0.000 0.814 396 A HN 1.303 nan 8.150 nan 0.000 0.444 397 V N -2.591 117.404 119.914 0.135 0.000 2.970 397 V HA -0.105 4.016 4.120 0.001 0.000 0.260 397 V C 1.936 178.119 176.094 0.149 0.000 1.100 397 V CA 1.352 63.730 62.300 0.131 0.000 1.122 397 V CB -0.776 31.115 31.823 0.112 0.000 0.721 397 V HN 0.396 nan 8.190 nan 0.000 0.483 398 I N -0.129 120.539 120.570 0.163 0.000 2.400 398 I HA 0.012 4.183 4.170 0.001 0.000 0.248 398 I C 2.558 178.882 176.117 0.345 0.000 1.109 398 I CA 1.588 63.020 61.300 0.220 0.000 1.425 398 I CB -0.803 37.286 38.000 0.149 0.000 1.094 398 I HN 0.324 nan 8.210 nan 0.000 0.425 399 M N 0.169 119.932 119.600 0.272 0.000 2.319 399 M HA -0.089 4.392 4.480 0.001 0.000 0.265 399 M C 0.487 176.933 176.300 0.243 0.000 1.068 399 M CA 0.774 56.254 55.300 0.301 0.000 1.118 399 M CB -0.300 32.400 32.600 0.166 0.000 1.395 399 M HN 0.108 nan 8.290 nan 0.000 0.435 400 E N 0.360 120.642 120.200 0.137 0.000 2.414 400 E HA 0.121 4.472 4.350 0.001 0.000 0.263 400 E C 1.005 177.556 176.600 -0.082 0.000 1.000 400 E CA 0.529 56.953 56.400 0.039 0.000 0.914 400 E CB 0.273 30.012 29.700 0.064 0.000 0.948 400 E HN 0.489 nan 8.360 nan 0.000 0.444 401 G N 2.720 111.455 108.800 -0.109 0.000 2.205 401 G HA2 -0.304 3.656 3.960 0.001 0.000 0.261 401 G HA3 -0.304 3.656 3.960 0.001 0.000 0.261 401 G C -0.096 174.575 174.900 -0.381 0.000 0.980 401 G CA -0.091 44.859 45.100 -0.251 0.000 0.632 401 G HN 0.445 nan 8.290 nan 0.000 0.533 402 F N -0.877 119.149 119.950 0.127 0.000 2.507 402 F HA 0.663 5.190 4.527 0.001 0.000 0.327 402 F C 0.125 176.009 175.800 0.140 0.000 1.068 402 F CA -1.573 56.517 58.000 0.151 0.000 0.965 402 F CB 1.298 40.419 39.000 0.202 0.000 1.192 402 F HN 0.009 nan 8.300 nan 0.000 0.476 403 Y N 2.557 122.960 120.300 0.171 0.000 2.367 403 Y HA 0.578 5.128 4.550 0.001 0.000 0.342 403 Y C -0.905 174.886 175.900 -0.181 0.000 0.979 403 Y CA -1.234 56.862 58.100 -0.007 0.000 1.161 403 Y CB 0.723 39.170 38.460 -0.022 0.000 1.155 403 Y HN 0.265 nan 8.280 nan 0.000 0.503 404 V N 7.478 127.059 119.914 -0.555 0.000 2.357 404 V HA 0.350 4.470 4.120 0.001 0.000 0.284 404 V C -0.656 174.853 176.094 -0.976 0.000 1.018 404 V CA -1.009 60.777 62.300 -0.856 0.000 0.841 404 V CB 1.329 32.723 31.823 -0.714 0.000 0.991 404 V HN 0.534 nan 8.190 nan 0.000 0.437 405 V N 5.697 124.978 119.914 -1.055 0.000 2.350 405 V HA 0.408 4.529 4.120 0.001 0.000 0.276 405 V C -0.368 175.210 176.094 -0.860 0.000 1.028 405 V CA -0.283 61.534 62.300 -0.806 0.000 0.860 405 V CB 1.019 32.498 31.823 -0.573 0.000 0.990 405 V HN 0.712 nan 8.190 nan 0.000 0.453 406 F N 2.991 122.430 119.950 -0.852 0.000 2.451 406 F HA 0.274 4.802 4.527 0.001 0.000 0.356 406 F C 0.816 176.265 175.800 -0.586 0.000 1.178 406 F CA -0.415 57.024 58.000 -0.935 0.000 1.210 406 F CB 0.452 38.356 39.000 -1.826 0.000 1.504 406 F HN 0.430 nan 8.300 nan 0.000 0.598 407 D N 3.027 123.313 120.400 -0.190 0.000 2.558 407 D HA 0.107 4.748 4.640 0.001 0.000 0.221 407 D C 1.420 177.752 176.300 0.054 0.000 1.143 407 D CA 0.059 54.030 54.000 -0.049 0.000 1.010 407 D CB 0.218 41.007 40.800 -0.018 0.000 1.068 407 D HN 0.432 nan 8.370 nan 0.000 0.511 408 R N 1.415 121.985 120.500 0.116 0.000 2.096 408 R HA -0.108 4.233 4.340 0.001 0.000 0.235 408 R C 2.100 178.525 176.300 0.208 0.000 1.127 408 R CA 1.425 57.685 56.100 0.266 0.000 0.968 408 R CB -0.059 30.444 30.300 0.337 0.000 0.861 408 R HN 0.347 nan 8.270 nan 0.000 0.440 409 A N 1.076 123.985 122.820 0.149 0.000 1.978 409 A HA -0.148 4.172 4.320 0.001 0.000 0.220 409 A C 1.670 179.292 177.584 0.063 0.000 1.170 409 A CA 1.292 53.393 52.037 0.106 0.000 0.636 409 A CB -0.150 18.899 19.000 0.082 0.000 0.810 409 A HN 0.231 nan 8.150 nan 0.000 0.448 410 R N -1.445 119.077 120.500 0.037 0.000 2.577 410 R HA 0.196 4.537 4.340 0.001 0.000 0.344 410 R C -0.523 175.789 176.300 0.020 0.000 1.037 410 R CA -0.157 55.940 56.100 -0.005 0.000 1.102 410 R CB 0.246 30.496 30.300 -0.084 0.000 1.313 410 R HN 0.389 nan 8.270 nan 0.000 0.561 411 K N 1.801 122.250 120.400 0.081 0.000 3.148 411 K HA -0.238 4.082 4.320 0.001 0.000 0.267 411 K C -0.645 176.025 176.600 0.117 0.000 0.996 411 K CA 1.029 57.387 56.287 0.118 0.000 0.737 411 K CB -1.144 31.402 32.500 0.077 0.000 1.308 411 K HN 0.482 nan 8.250 nan 0.000 0.470 412 R N -0.750 119.815 120.500 0.109 0.000 2.739 412 R HA 0.671 5.012 4.340 0.001 0.000 0.271 412 R C -0.932 175.429 176.300 0.103 0.000 1.010 412 R CA -1.125 55.053 56.100 0.130 0.000 0.897 412 R CB 1.354 31.705 30.300 0.085 0.000 1.236 412 R HN 0.049 nan 8.270 nan 0.000 0.466 413 I N 1.225 121.852 120.570 0.095 0.000 2.406 413 I HA 0.426 4.596 4.170 0.001 0.000 0.290 413 I C 0.135 176.132 176.117 -0.200 0.000 0.999 413 I CA -0.900 60.275 61.300 -0.209 0.000 1.124 413 I CB 2.237 40.027 38.000 -0.350 0.000 1.289 413 I HN 0.875 nan 8.210 nan 0.000 0.441 414 G N 5.415 113.879 108.800 -0.559 0.000 2.367 414 G HA2 0.683 4.644 3.960 0.001 0.000 0.314 414 G HA3 0.683 4.644 3.960 0.001 0.000 0.314 414 G C -1.255 173.109 174.900 -0.893 0.000 1.130 414 G CA -0.206 44.345 45.100 -0.914 0.000 0.864 414 G HN 0.337 nan 8.290 nan 0.000 0.486 415 F N 0.618 120.256 119.950 -0.518 0.000 2.507 415 F HA 0.724 5.252 4.527 0.002 0.000 0.325 415 F C 0.449 176.097 175.800 -0.252 0.000 1.116 415 F CA -0.497 57.304 58.000 -0.331 0.000 0.930 415 F CB 2.666 41.536 39.000 -0.217 0.000 1.146 415 F HN 0.712 nan 8.300 nan 0.000 0.447 416 A N 1.563 124.411 122.820 0.048 0.000 2.566 416 A HA 0.774 5.095 4.320 0.001 0.000 0.292 416 A C -1.398 176.417 177.584 0.385 0.000 1.112 416 A CA -0.855 51.270 52.037 0.148 0.000 0.707 416 A CB 1.142 20.089 19.000 -0.088 0.000 1.302 416 A HN 0.440 nan 8.150 nan 0.000 0.409 417 V N 1.764 121.900 119.914 0.369 0.000 2.540 417 V HA 0.288 4.409 4.120 0.001 0.000 0.297 417 V C 1.153 177.381 176.094 0.224 0.000 1.024 417 V CA 0.538 63.023 62.300 0.307 0.000 1.105 417 V CB 0.961 32.868 31.823 0.141 0.000 0.938 417 V HN 0.939 nan 8.190 nan 0.000 0.482 418 S N 4.220 120.022 115.700 0.170 0.000 2.601 418 S HA 0.485 4.956 4.470 0.001 0.000 0.271 418 S C 1.380 176.023 174.600 0.072 0.000 1.305 418 S CA -0.066 58.218 58.200 0.141 0.000 1.022 418 S CB 1.552 64.824 63.200 0.120 0.000 0.940 418 S HN 0.970 nan 8.310 nan 0.000 0.525 419 A N 2.012 124.852 122.820 0.034 0.000 1.978 419 A HA -0.082 4.239 4.320 0.001 0.000 0.220 419 A C 1.862 179.504 177.584 0.098 0.000 1.170 419 A CA 1.560 53.608 52.037 0.018 0.000 0.636 419 A CB -1.407 17.577 19.000 -0.028 0.000 0.810 419 A HN 1.339 nan 8.150 nan 0.000 0.448 420 c N 0.568 119.216 118.600 0.080 0.000 2.365 420 c HA 0.471 5.042 4.570 0.001 0.000 0.386 420 c C 0.781 174.900 174.090 0.049 0.000 1.357 420 c CA -0.839 55.529 56.329 0.064 0.000 1.747 420 c CB -2.498 40.029 42.510 0.029 0.000 2.487 420 c HN 0.612 nan 8.230 nan 0.000 0.585 421 H N -0.507 118.520 119.070 -0.072 0.000 2.679 421 H HA 0.485 5.041 4.556 0.001 0.000 0.369 421 H C -0.610 174.695 175.328 -0.037 0.000 1.178 421 H CA -0.296 55.680 56.048 -0.120 0.000 1.419 421 H CB 0.561 30.235 29.762 -0.146 0.000 1.458 421 H HN 0.236 nan 8.280 nan 0.000 0.605 422 V N 4.563 124.352 119.914 -0.209 0.000 2.509 422 V HA 0.265 4.386 4.120 0.001 0.000 0.284 422 V C 0.237 176.263 176.094 -0.113 0.000 1.047 422 V CA -0.111 62.066 62.300 -0.204 0.000 0.952 422 V CB 0.542 32.242 31.823 -0.205 0.000 0.988 422 V HN 1.115 nan 8.190 nan 0.000 0.469 423 H N 2.295 121.142 119.070 -0.371 0.000 3.081 423 H HA 0.450 5.007 4.556 0.001 0.000 0.322 423 H C -1.553 173.630 175.328 -0.242 0.000 1.266 423 H CA -1.094 54.804 56.048 -0.250 0.000 1.279 423 H CB 1.513 31.156 29.762 -0.198 0.000 1.954 423 H HN 0.667 nan 8.280 nan 0.000 0.530 424 D N 0.599 120.835 120.400 -0.273 0.000 2.658 424 D HA 0.112 4.753 4.640 0.001 0.000 0.243 424 D C 1.216 177.419 176.300 -0.161 0.000 1.159 424 D CA -0.333 53.492 54.000 -0.293 0.000 1.084 424 D CB 0.503 41.199 40.800 -0.173 0.000 1.227 424 D HN 0.571 nan 8.370 nan 0.000 0.636 425 E N -0.582 119.490 120.200 -0.213 0.000 2.502 425 E HA 0.001 4.352 4.350 0.001 0.000 0.194 425 E C 0.712 177.017 176.600 -0.493 0.000 1.062 425 E CA 0.485 56.665 56.400 -0.367 0.000 0.867 425 E CB -0.319 29.061 29.700 -0.533 0.000 0.888 425 E HN 0.496 nan 8.360 nan 0.000 0.510 426 F N 0.739 120.695 119.950 0.010 0.000 2.592 426 F HA 0.357 4.885 4.527 0.001 0.000 0.280 426 F C 1.289 177.112 175.800 0.037 0.000 1.083 426 F CA -0.220 57.796 58.000 0.026 0.000 1.365 426 F CB 0.561 39.577 39.000 0.027 0.000 1.100 426 F HN -0.232 nan 8.300 nan 0.000 0.633 427 R N -0.485 120.139 120.500 0.207 0.000 2.795 427 R HA 0.660 5.000 4.340 0.001 0.000 0.275 427 R C -1.194 175.179 176.300 0.121 0.000 0.981 427 R CA -0.614 55.574 56.100 0.147 0.000 0.917 427 R CB 2.197 32.577 30.300 0.132 0.000 1.202 427 R HN -0.177 nan 8.270 nan 0.000 0.469 428 T N 0.608 115.237 114.554 0.125 0.000 2.912 428 T HA 0.474 4.825 4.350 0.001 0.000 0.299 428 T C -0.529 174.247 174.700 0.128 0.000 1.052 428 T CA -0.709 61.481 62.100 0.151 0.000 0.996 428 T CB 1.937 70.903 68.868 0.164 0.000 1.070 428 T HN 0.702 nan 8.240 nan 0.000 0.465 429 A N 1.823 124.713 122.820 0.116 0.000 2.445 429 A HA 0.735 5.056 4.320 0.001 0.000 0.242 429 A C 0.320 178.014 177.584 0.183 0.000 1.075 429 A CA -0.184 51.919 52.037 0.109 0.000 0.777 429 A CB -0.154 18.801 19.000 -0.074 0.000 1.013 429 A HN 1.236 nan 8.150 nan 0.000 0.493 430 A N 0.955 123.941 122.820 0.276 0.000 2.587 430 A HA 0.672 4.993 4.320 0.001 0.000 0.293 430 A C -1.193 176.548 177.584 0.262 0.000 1.087 430 A CA -0.441 51.740 52.037 0.239 0.000 0.692 430 A CB 1.528 20.606 19.000 0.130 0.000 1.291 430 A HN 1.356 nan 8.150 nan 0.000 0.407 431 V N 2.263 122.290 119.914 0.189 0.000 2.443 431 V HA 0.610 4.731 4.120 0.001 0.000 0.293 431 V C -0.520 175.551 176.094 -0.038 0.000 1.021 431 V CA -0.319 62.014 62.300 0.055 0.000 0.848 431 V CB 1.124 33.025 31.823 0.130 0.000 0.998 431 V HN 1.038 nan 8.190 nan 0.000 0.424 432 E N 3.583 123.650 120.200 -0.222 0.000 2.413 432 E HA 0.896 5.247 4.350 0.001 0.000 0.277 432 E C -0.366 175.904 176.600 -0.550 0.000 0.958 432 E CA -0.862 55.366 56.400 -0.286 0.000 0.779 432 E CB 3.012 32.694 29.700 -0.031 0.000 1.278 432 E HN 0.786 nan 8.360 nan 0.000 0.456 433 G N 0.800 109.173 108.800 -0.711 0.000 2.427 433 G HA2 0.461 4.422 3.960 0.001 0.000 0.306 433 G HA3 0.461 4.422 3.960 0.001 0.000 0.306 433 G C -2.991 171.686 174.900 -0.371 0.000 1.280 433 G CA -0.730 43.865 45.100 -0.841 0.000 0.837 433 G HN 0.527 nan 8.290 nan 0.000 0.482 434 P HA 0.715 nan 4.420 nan 0.000 0.282 434 P C -1.502 175.562 177.300 -0.393 0.000 1.259 434 P CA -0.403 62.606 63.100 -0.152 0.000 0.826 434 P CB 1.260 33.069 31.700 0.183 0.000 1.064 435 F N -0.456 119.521 119.950 0.045 0.000 2.522 435 F HA 0.430 4.958 4.527 0.001 0.000 0.324 435 F C 0.233 176.072 175.800 0.065 0.000 1.077 435 F CA -0.866 57.175 58.000 0.069 0.000 0.944 435 F CB 2.046 41.123 39.000 0.130 0.000 1.175 435 F HN -0.051 nan 8.300 nan 0.000 0.468 436 V N 1.430 121.473 119.914 0.215 0.000 2.581 436 V HA 0.592 4.713 4.120 0.001 0.000 0.303 436 V C -0.412 175.739 176.094 0.096 0.000 1.041 436 V CA -0.556 61.823 62.300 0.131 0.000 0.907 436 V CB 2.191 34.067 31.823 0.088 0.000 0.994 436 V HN 0.815 nan 8.190 nan 0.000 0.442 437 T N 3.172 117.764 114.554 0.065 0.000 2.841 437 T HA 0.535 4.886 4.350 0.001 0.000 0.283 437 T C 0.926 175.643 174.700 0.028 0.000 1.000 437 T CA 0.097 62.214 62.100 0.029 0.000 0.977 437 T CB 1.635 70.508 68.868 0.009 0.000 0.979 437 T HN 0.624 nan 8.240 nan 0.000 0.446 438 L N 0.975 122.208 121.223 0.017 0.000 2.131 438 L HA 0.226 4.566 4.340 0.001 0.000 0.206 438 L C 1.244 178.121 176.870 0.012 0.000 1.087 438 L CA 1.206 56.055 54.840 0.016 0.000 0.767 438 L CB -0.984 41.082 42.059 0.011 0.000 0.917 438 L HN 0.808 nan 8.230 nan 0.000 0.441 439 D N -0.115 120.289 120.400 0.006 0.000 2.472 439 D HA 0.064 4.705 4.640 0.001 0.000 0.248 439 D C 0.897 177.203 176.300 0.010 0.000 1.174 439 D CA 0.168 54.170 54.000 0.003 0.000 0.883 439 D CB 0.699 41.497 40.800 -0.003 0.000 1.149 439 D HN 0.515 nan 8.370 nan 0.000 0.488 440 M N 2.221 121.827 119.600 0.009 0.000 2.568 440 M HA 0.028 4.509 4.480 0.001 0.000 0.226 440 M C 0.786 177.093 176.300 0.012 0.000 1.148 440 M CA -0.065 55.244 55.300 0.014 0.000 1.007 440 M CB -0.003 32.604 32.600 0.012 0.000 1.651 440 M HN 0.422 nan 8.290 nan 0.000 0.488 441 E N 2.213 122.418 120.200 0.008 0.000 2.384 441 E HA -0.057 4.293 4.350 0.001 0.000 0.266 441 E C -0.658 175.952 176.600 0.017 0.000 1.012 441 E CA -0.092 56.312 56.400 0.006 0.000 0.901 441 E CB 0.706 30.405 29.700 -0.001 0.000 0.967 441 E HN 0.064 nan 8.360 nan 0.000 0.435 442 D N 3.119 123.529 120.400 0.015 0.000 2.348 442 D HA 0.019 4.660 4.640 0.001 0.000 0.253 442 D C -0.095 176.227 176.300 0.037 0.000 1.161 442 D CA -0.363 53.653 54.000 0.028 0.000 0.876 442 D CB 0.676 41.488 40.800 0.020 0.000 1.160 442 D HN 0.362 nan 8.370 nan 0.000 0.459 443 c N 3.454 122.089 118.600 0.059 0.000 2.618 443 c HA 0.359 4.930 4.570 0.001 0.000 0.264 443 c C 1.434 175.593 174.090 0.114 0.000 1.334 443 c CA -0.032 56.345 56.329 0.081 0.000 1.731 443 c CB -0.955 41.612 42.510 0.097 0.000 1.852 443 c HN 0.724 nan 8.230 nan 0.000 0.566 444 G N -1.048 107.816 108.800 0.107 0.000 2.432 444 G HA2 0.148 4.108 3.960 0.001 0.000 0.239 444 G HA3 0.148 4.108 3.960 0.001 0.000 0.239 444 G C 0.189 175.183 174.900 0.157 0.000 1.291 444 G CA 0.036 45.221 45.100 0.142 0.000 0.863 444 G HN 0.469 nan 8.290 nan 0.000 0.560 445 Y N 2.129 122.488 120.300 0.098 0.000 2.337 445 Y HA 0.052 4.602 4.550 0.001 0.000 0.293 445 Y C 1.390 177.340 175.900 0.083 0.000 1.123 445 Y CA 0.731 58.892 58.100 0.102 0.000 1.201 445 Y CB 0.244 38.806 38.460 0.171 0.000 1.011 445 Y HN 0.455 nan 8.280 nan 0.000 0.545 446 N N 0.022 118.788 118.700 0.109 0.000 2.491 446 N HA 0.582 5.323 4.740 0.001 0.000 0.279 446 N C -0.262 175.236 175.510 -0.020 0.000 1.236 446 N CA 0.803 53.860 53.050 0.013 0.000 0.982 446 N CB 1.271 39.815 38.487 0.095 0.000 1.194 446 N HN 0.143 nan 8.380 nan 0.000 0.582 447 I N 0.000 120.550 120.570 -0.033 0.000 2.984 447 I HA 0.000 4.171 4.170 0.001 0.000 0.288 447 I CA 0.000 nan 61.300 nan 0.000 1.566 447 I CB 0.000 nan 38.000 nan 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494