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 2vj6_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 SLQLcXXXXX XXXXXXXXXX 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 0.000 176.661 176.600 0.102 0.000 1.382 62 E CA 0.000 56.449 56.400 0.082 0.000 0.976 62 E CB 0.000 29.753 29.700 0.089 0.000 0.812 63 M N 1.296 120.948 119.600 0.085 0.000 2.465 63 M HA 0.226 4.707 4.480 0.002 0.000 0.249 63 M C 0.306 176.643 176.300 0.061 0.000 1.130 63 M CA 0.068 55.422 55.300 0.091 0.000 1.067 63 M CB 1.190 33.850 32.600 0.099 0.000 1.394 63 M HN -0.079 nan 8.290 nan 0.000 0.483 64 V N 2.740 122.680 119.914 0.043 0.000 2.673 64 V HA -0.076 4.045 4.120 0.002 0.000 0.303 64 V C 0.348 176.438 176.094 -0.005 0.000 1.046 64 V CA 0.610 62.923 62.300 0.022 0.000 1.126 64 V CB 0.326 32.156 31.823 0.011 0.000 0.934 64 V HN 0.530 nan 8.190 nan 0.000 0.487 65 D N 2.805 123.199 120.400 -0.010 0.000 2.981 65 D HA -0.162 4.479 4.640 0.002 0.000 0.223 65 D C 0.903 177.161 176.300 -0.070 0.000 1.151 65 D CA 1.184 55.163 54.000 -0.035 0.000 0.827 65 D CB -0.991 39.783 40.800 -0.044 0.000 1.101 65 D HN 0.934 nan 8.370 nan 0.000 0.426 66 N N 0.267 118.939 118.700 -0.048 0.000 2.383 66 N HA -0.013 4.728 4.740 0.002 0.000 0.192 66 N C 0.424 175.907 175.510 -0.046 0.000 1.141 66 N CA 0.182 53.195 53.050 -0.062 0.000 0.851 66 N CB 0.126 38.628 38.487 0.025 0.000 0.976 66 N HN 0.343 nan 8.380 nan 0.000 0.465 67 L N 0.361 121.552 121.223 -0.054 0.000 2.325 67 L HA 0.558 4.899 4.340 0.002 0.000 0.278 67 L C 0.347 177.126 176.870 -0.153 0.000 1.023 67 L CA -0.839 53.951 54.840 -0.083 0.000 0.811 67 L CB 1.546 43.596 42.059 -0.014 0.000 1.249 67 L HN -0.052 nan 8.230 nan 0.000 0.431 68 R N 1.102 121.348 120.500 -0.422 0.000 2.922 68 R HA 0.900 5.241 4.340 0.002 0.000 0.256 68 R C -0.486 175.358 176.300 -0.761 0.000 1.138 68 R CA -0.849 54.947 56.100 -0.507 0.000 0.995 68 R CB 2.060 32.072 30.300 -0.480 0.000 1.226 68 R HN 0.824 nan 8.270 nan 0.000 0.481 69 G N 0.241 108.793 108.800 -0.413 0.000 2.324 69 G HA2 0.236 4.198 3.960 0.002 0.000 0.293 69 G HA3 0.236 4.198 3.960 0.002 0.000 0.293 69 G C -1.779 173.071 174.900 -0.083 0.000 1.297 69 G CA -0.828 44.162 45.100 -0.183 0.000 0.853 69 G HN 0.239 nan 8.290 nan 0.000 0.535 70 K N 0.072 120.448 120.400 -0.040 0.000 2.318 70 K HA 0.657 4.978 4.320 0.002 0.000 0.249 70 K C 0.061 176.597 176.600 -0.107 0.000 0.942 70 K CA -0.648 55.606 56.287 -0.054 0.000 0.808 70 K CB 2.193 34.692 32.500 -0.003 0.000 1.189 70 K HN 0.560 nan 8.250 nan 0.000 0.428 71 S N 0.563 116.210 115.700 -0.088 0.000 2.558 71 S HA 0.160 4.631 4.470 0.002 0.000 0.293 71 S C 1.190 175.766 174.600 -0.039 0.000 1.292 71 S CA 1.519 59.677 58.200 -0.071 0.000 1.063 71 S CB -0.264 62.922 63.200 -0.023 0.000 0.831 71 S HN 0.873 nan 8.310 nan 0.000 0.499 72 G N 3.797 112.582 108.800 -0.025 0.000 2.184 72 G HA2 -0.247 3.714 3.960 0.002 0.000 0.264 72 G HA3 -0.247 3.714 3.960 0.002 0.000 0.264 72 G C 0.368 175.279 174.900 0.018 0.000 0.975 72 G CA 0.752 45.856 45.100 0.007 0.000 0.642 72 G HN 0.748 nan 8.290 nan 0.000 0.536 73 Q N -0.688 119.121 119.800 0.015 0.000 2.127 73 Q HA 0.470 4.812 4.340 0.002 0.000 0.222 73 Q C 0.951 177.070 176.000 0.199 0.000 0.794 73 Q CA 0.248 56.120 55.803 0.116 0.000 1.010 73 Q CB 1.728 30.527 28.738 0.101 0.000 1.170 73 Q HN 1.699 nan 8.270 nan 0.000 0.479 74 G N 0.762 109.569 108.800 0.010 0.000 2.662 74 G HA2 -0.226 3.735 3.960 0.002 0.000 0.686 74 G HA3 -0.226 3.735 3.960 0.002 0.000 0.686 74 G C -1.343 173.477 174.900 -0.132 0.000 1.271 74 G CA -0.972 44.106 45.100 -0.037 0.000 0.816 74 G HN 0.119 nan 8.290 nan 0.000 0.608 75 Y N 0.060 120.338 120.300 -0.037 0.000 2.387 75 Y HA 0.697 5.248 4.550 0.002 0.000 0.336 75 Y C 0.649 176.516 175.900 -0.055 0.000 1.067 75 Y CA -0.229 57.828 58.100 -0.072 0.000 1.114 75 Y CB 1.866 40.273 38.460 -0.088 0.000 1.208 75 Y HN 0.825 nan 8.280 nan 0.000 0.458 76 Y N -0.006 120.348 120.300 0.089 0.000 2.545 76 Y HA 0.816 5.367 4.550 0.001 0.000 0.348 76 Y C -1.711 174.220 175.900 0.052 0.000 1.002 76 Y CA -1.715 56.402 58.100 0.027 0.000 1.039 76 Y CB 0.915 39.417 38.460 0.071 0.000 1.271 76 Y HN 0.441 nan 8.280 nan 0.000 0.467 77 V N 1.917 121.964 119.914 0.222 0.000 2.815 77 V HA 0.412 4.534 4.120 0.002 0.000 0.314 77 V C -0.685 175.530 176.094 0.202 0.000 1.064 77 V CA -0.852 61.535 62.300 0.146 0.000 0.952 77 V CB 1.808 33.655 31.823 0.039 0.000 1.020 77 V HN 0.984 nan 8.190 nan 0.000 0.439 78 E N 4.914 125.231 120.200 0.197 0.000 2.338 78 E HA 0.477 4.829 4.350 0.002 0.000 0.272 78 E C -0.808 175.848 176.600 0.093 0.000 1.029 78 E CA -0.195 56.310 56.400 0.175 0.000 0.872 78 E CB 0.866 30.698 29.700 0.220 0.000 1.015 78 E HN 0.663 nan 8.360 nan 0.000 0.417 79 M N 1.877 121.514 119.600 0.062 0.000 2.631 79 M HA 0.333 4.814 4.480 0.002 0.000 0.288 79 M C -0.602 175.715 176.300 0.028 0.000 1.260 79 M CA -0.952 54.357 55.300 0.015 0.000 0.842 79 M CB 2.452 35.035 32.600 -0.029 0.000 1.743 79 M HN 0.542 nan 8.290 nan 0.000 0.461 80 T N -0.820 113.746 114.554 0.019 0.000 2.887 80 T HA 0.843 5.195 4.350 0.002 0.000 0.288 80 T C -0.922 173.798 174.700 0.033 0.000 1.021 80 T CA -0.739 61.377 62.100 0.026 0.000 1.000 80 T CB 1.619 70.501 68.868 0.023 0.000 1.034 80 T HN 0.429 nan 8.240 nan 0.000 0.467 81 V N 1.546 121.469 119.914 0.015 0.000 2.789 81 V HA 0.882 5.003 4.120 0.002 0.000 0.311 81 V C 0.772 176.911 176.094 0.075 0.000 1.073 81 V CA 0.322 62.614 62.300 -0.014 0.000 0.921 81 V CB 0.997 32.654 31.823 -0.276 0.000 1.009 81 V HN 1.679 nan 8.190 nan 0.000 0.426 82 G N 3.014 111.895 108.800 0.134 0.000 2.712 82 G HA2 0.087 4.049 3.960 0.002 0.000 0.683 82 G HA3 0.087 4.049 3.960 0.002 0.000 0.683 82 G C -0.454 174.523 174.900 0.129 0.000 1.320 82 G CA -0.065 45.157 45.100 0.203 0.000 0.847 82 G HN 1.255 nan 8.290 nan 0.000 0.553 83 S N 1.459 117.231 115.700 0.119 0.000 2.672 83 S HA 0.774 5.245 4.470 0.002 0.000 0.291 83 S C -2.252 172.387 174.600 0.065 0.000 1.145 83 S CA -0.551 57.696 58.200 0.078 0.000 1.013 83 S CB 1.900 65.141 63.200 0.067 0.000 1.017 83 S HN 0.740 nan 8.310 nan 0.000 0.487 84 P HA 0.297 nan 4.420 nan 0.000 0.272 84 P C -2.903 174.426 177.300 0.049 0.000 1.230 84 P CA -1.549 61.574 63.100 0.039 0.000 0.788 84 P CB -0.700 31.014 31.700 0.024 0.000 0.949 85 P HA 0.144 nan 4.420 nan 0.000 0.267 85 P C -0.536 176.788 177.300 0.041 0.000 1.209 85 P CA 0.473 63.599 63.100 0.044 0.000 0.763 85 P CB 0.199 31.916 31.700 0.029 0.000 0.816 86 Q N 1.535 121.369 119.800 0.057 0.000 2.314 86 Q HA 0.324 4.665 4.340 0.002 0.000 0.259 86 Q C -0.242 175.778 176.000 0.033 0.000 0.951 86 Q CA -0.429 55.402 55.803 0.047 0.000 0.909 86 Q CB 0.991 29.784 28.738 0.093 0.000 1.236 86 Q HN 0.345 nan 8.270 nan 0.000 0.444 87 T N 3.850 118.417 114.554 0.022 0.000 2.832 87 T HA 0.489 4.840 4.350 0.002 0.000 0.296 87 T C -0.251 174.465 174.700 0.026 0.000 0.968 87 T CA -0.174 61.941 62.100 0.026 0.000 1.107 87 T CB 0.247 69.131 68.868 0.027 0.000 0.916 87 T HN 0.329 nan 8.240 nan 0.000 0.517 88 L N 3.320 124.565 121.223 0.037 0.000 2.434 88 L HA 0.467 4.808 4.340 0.002 0.000 0.260 88 L C -0.102 176.806 176.870 0.063 0.000 0.983 88 L CA -1.016 53.847 54.840 0.039 0.000 0.820 88 L CB 2.323 44.402 42.059 0.033 0.000 1.361 88 L HN 0.555 nan 8.230 nan 0.000 0.410 89 N N 2.349 121.075 118.700 0.044 0.000 2.434 89 N HA 0.532 5.273 4.740 0.002 0.000 0.272 89 N C -1.195 174.379 175.510 0.106 0.000 1.040 89 N CA -0.565 52.517 53.050 0.053 0.000 0.956 89 N CB 1.348 39.704 38.487 -0.219 0.000 1.108 89 N HN 0.238 nan 8.380 nan 0.000 0.481 90 I N 3.049 123.715 120.570 0.159 0.000 2.418 90 I HA 0.227 4.399 4.170 0.002 0.000 0.287 90 I C -0.050 176.094 176.117 0.046 0.000 1.008 90 I CA -0.668 60.702 61.300 0.115 0.000 1.104 90 I CB 1.529 39.593 38.000 0.107 0.000 1.264 90 I HN 0.479 nan 8.210 nan 0.000 0.438 91 L N 7.647 128.766 121.223 -0.173 0.000 2.455 91 L HA 0.260 4.601 4.340 0.002 0.000 0.272 91 L C 0.072 176.819 176.870 -0.205 0.000 1.174 91 L CA -0.343 54.287 54.840 -0.350 0.000 0.869 91 L CB 0.937 42.394 42.059 -1.002 0.000 1.130 91 L HN 0.499 nan 8.230 nan 0.000 0.474 92 V N 1.605 121.437 119.914 -0.136 0.000 2.385 92 V HA 0.427 4.548 4.120 0.002 0.000 0.269 92 V C -0.565 175.443 176.094 -0.145 0.000 1.043 92 V CA -0.529 61.681 62.300 -0.149 0.000 0.906 92 V CB 1.144 32.877 31.823 -0.149 0.000 0.995 92 V HN 0.795 nan 8.190 nan 0.000 0.467 93 D N 3.872 124.188 120.400 -0.140 0.000 2.440 93 D HA 0.310 4.951 4.640 0.002 0.000 0.252 93 D C 1.126 177.396 176.300 -0.050 0.000 1.180 93 D CA 0.190 54.140 54.000 -0.084 0.000 0.894 93 D CB 1.899 42.663 40.800 -0.060 0.000 1.111 93 D HN 0.792 nan 8.370 nan 0.000 0.544 94 T N -0.135 114.388 114.554 -0.051 0.000 3.160 94 T HA 0.144 4.495 4.350 0.002 0.000 0.257 94 T C 1.471 176.302 174.700 0.219 0.000 1.147 94 T CA 0.302 62.423 62.100 0.035 0.000 1.064 94 T CB 0.179 68.934 68.868 -0.189 0.000 0.949 94 T HN 0.296 nan 8.240 nan 0.000 0.526 95 G N 0.765 109.660 108.800 0.158 0.000 3.233 95 G HA2 0.445 4.407 3.960 0.002 0.000 0.234 95 G HA3 0.445 4.407 3.960 0.002 0.000 0.234 95 G C 0.314 175.348 174.900 0.222 0.000 1.137 95 G CA 0.122 45.356 45.100 0.224 0.000 0.763 95 G HN 0.761 nan 8.290 nan 0.000 0.549 96 S N -1.920 113.871 115.700 0.152 0.000 2.705 96 S HA 0.662 5.133 4.470 0.002 0.000 0.280 96 S C -0.092 174.553 174.600 0.074 0.000 1.174 96 S CA -0.245 58.032 58.200 0.128 0.000 0.823 96 S CB 1.776 65.154 63.200 0.297 0.000 1.162 96 S HN -0.049 nan 8.310 nan 0.000 0.487 97 S N 0.058 115.801 115.700 0.071 0.000 2.960 97 S HA 0.382 4.853 4.470 0.002 0.000 0.256 97 S C -0.655 174.029 174.600 0.140 0.000 1.017 97 S CA -0.471 57.773 58.200 0.073 0.000 1.144 97 S CB -0.378 62.837 63.200 0.024 0.000 1.109 97 S HN 0.675 nan 8.310 nan 0.000 0.638 98 N N 1.376 120.192 118.700 0.195 0.000 2.421 98 N HA 0.470 5.211 4.740 0.002 0.000 0.285 98 N C -1.276 174.441 175.510 0.345 0.000 1.027 98 N CA -0.419 52.794 53.050 0.271 0.000 0.918 98 N CB 1.046 39.723 38.487 0.315 0.000 1.152 98 N HN 0.302 nan 8.380 nan 0.000 0.485 99 F N 2.324 122.359 119.950 0.142 0.000 2.405 99 F HA 0.670 5.197 4.527 0.001 0.000 0.355 99 F C -0.392 175.429 175.800 0.035 0.000 1.121 99 F CA -0.620 57.420 58.000 0.067 0.000 1.112 99 F CB 0.418 39.455 39.000 0.061 0.000 1.126 99 F HN 0.452 nan 8.300 nan 0.000 0.481 100 A N 5.864 128.509 122.820 -0.291 0.000 2.486 100 A HA 0.710 5.031 4.320 0.002 0.000 0.300 100 A C -1.528 175.770 177.584 -0.478 0.000 1.048 100 A CA -0.531 51.198 52.037 -0.514 0.000 0.696 100 A CB 1.613 20.166 19.000 -0.745 0.000 1.278 100 A HN 0.997 nan 8.150 nan 0.000 0.405 101 V N -0.371 119.285 119.914 -0.430 0.000 2.876 101 V HA 0.926 5.047 4.120 0.002 0.000 0.312 101 V C 0.462 176.550 176.094 -0.010 0.000 1.085 101 V CA -0.268 61.925 62.300 -0.177 0.000 0.945 101 V CB 1.254 32.926 31.823 -0.252 0.000 1.017 101 V HN 1.789 nan 8.190 nan 0.000 0.428 102 G N 1.745 110.643 108.800 0.163 0.000 2.265 102 G HA2 0.496 4.457 3.960 0.002 0.000 0.240 102 G HA3 0.496 4.457 3.960 0.002 0.000 0.240 102 G C 0.526 175.504 174.900 0.131 0.000 1.270 102 G CA 0.238 45.420 45.100 0.136 0.000 0.901 102 G HN 2.012 nan 8.290 nan 0.000 0.507 103 A N 1.310 124.171 122.820 0.068 0.000 2.630 103 A HA 0.782 5.103 4.320 0.002 0.000 0.287 103 A C 0.632 178.145 177.584 -0.119 0.000 1.040 103 A CA 0.816 52.914 52.037 0.101 0.000 0.971 103 A CB 0.125 19.169 19.000 0.075 0.000 1.241 103 A HN 1.943 nan 8.150 nan 0.000 0.558 104 A N -0.043 122.522 122.820 -0.425 0.000 2.606 104 A HA 0.772 5.093 4.320 0.002 0.000 0.293 104 A C -3.323 173.697 177.584 -0.940 0.000 1.082 104 A CA -1.444 50.165 52.037 -0.712 0.000 0.685 104 A CB 0.528 19.360 19.000 -0.281 0.000 1.284 104 A HN 0.000 nan 8.150 nan 0.000 0.408 105 P HA 0.253 nan 4.420 nan 0.000 0.265 105 P C -0.811 176.361 177.300 -0.213 0.000 1.193 105 P CA 0.672 63.495 63.100 -0.462 0.000 0.765 105 P CB 0.193 31.748 31.700 -0.243 0.000 0.823 106 H N 3.255 122.168 119.070 -0.262 0.000 2.996 106 H HA 0.229 4.787 4.556 0.002 0.000 0.368 106 H C -2.134 173.045 175.328 -0.248 0.000 1.185 106 H CA -1.913 53.988 56.048 -0.244 0.000 1.160 106 H CB 2.085 31.683 29.762 -0.272 0.000 1.820 106 H HN 0.127 nan 8.280 nan 0.000 0.547 107 P HA -0.061 nan 4.420 nan 0.000 0.218 107 P C 0.809 178.081 177.300 -0.046 0.000 1.148 107 P CA 1.392 64.256 63.100 -0.394 0.000 0.822 107 P CB 0.010 31.287 31.700 -0.705 0.000 0.784 108 F N -2.171 117.853 119.950 0.123 0.000 2.695 108 F HA 0.199 4.727 4.527 0.002 0.000 0.303 108 F C 0.877 176.459 175.800 -0.363 0.000 1.091 108 F CA -0.666 57.276 58.000 -0.098 0.000 1.300 108 F CB 0.236 39.206 39.000 -0.050 0.000 1.071 108 F HN -0.232 nan 8.300 nan 0.000 0.578 109 L N 0.344 121.476 121.223 -0.153 0.000 2.264 109 L HA 0.222 4.563 4.340 0.002 0.000 0.289 109 L C 0.862 177.646 176.870 -0.143 0.000 1.044 109 L CA -0.257 54.400 54.840 -0.305 0.000 0.807 109 L CB 1.070 42.934 42.059 -0.325 0.000 1.192 109 L HN 0.196 nan 8.230 nan 0.000 0.425 110 H N 2.956 121.976 119.070 -0.084 0.000 2.502 110 H HA 0.058 4.615 4.556 0.002 0.000 0.283 110 H C 0.185 175.492 175.328 -0.034 0.000 1.015 110 H CA 0.268 56.285 56.048 -0.052 0.000 1.298 110 H CB 0.328 30.046 29.762 -0.074 0.000 1.411 110 H HN 0.511 nan 8.280 nan 0.000 0.556 111 R N -0.791 119.755 120.500 0.077 0.000 2.728 111 R HA 0.320 4.661 4.340 0.002 0.000 0.274 111 R C -1.993 174.350 176.300 0.072 0.000 1.030 111 R CA -1.082 55.026 56.100 0.013 0.000 0.876 111 R CB 1.334 31.614 30.300 -0.033 0.000 1.259 111 R HN 0.092 nan 8.270 nan 0.000 0.468 112 Y N -2.065 118.214 120.300 -0.035 0.000 2.656 112 Y HA 0.509 5.060 4.550 0.003 0.000 0.334 112 Y C -1.694 174.235 175.900 0.049 0.000 1.179 112 Y CA -1.675 56.411 58.100 -0.023 0.000 1.050 112 Y CB 0.700 39.123 38.460 -0.062 0.000 1.308 112 Y HN 0.617 nan 8.280 nan 0.000 0.456 113 Y N 2.868 123.232 120.300 0.105 0.000 2.496 113 Y HA 0.342 4.893 4.550 0.001 0.000 0.334 113 Y C -0.520 175.402 175.900 0.036 0.000 1.080 113 Y CA -0.626 57.477 58.100 0.005 0.000 1.355 113 Y CB 0.889 39.336 38.460 -0.022 0.000 1.193 113 Y HN 0.688 nan 8.280 nan 0.000 0.523 114 Q N 7.297 126.968 119.800 -0.215 0.000 2.466 114 Q HA 0.273 4.614 4.340 0.002 0.000 0.242 114 Q C 0.843 176.512 176.000 -0.552 0.000 1.046 114 Q CA -0.438 55.178 55.803 -0.312 0.000 0.841 114 Q CB 1.035 29.650 28.738 -0.205 0.000 1.193 114 Q HN 0.820 nan 8.270 nan 0.000 0.508 115 R N 1.135 121.137 120.500 -0.830 0.000 2.120 115 R HA -0.187 4.155 4.340 0.002 0.000 0.234 115 R C 2.151 178.163 176.300 -0.480 0.000 1.123 115 R CA 1.356 56.869 56.100 -0.977 0.000 0.975 115 R CB 0.127 29.628 30.300 -1.331 0.000 0.866 115 R HN 0.600 nan 8.270 nan 0.000 0.446 116 Q N 0.951 120.567 119.800 -0.307 0.000 2.364 116 Q HA -0.126 4.215 4.340 0.002 0.000 0.207 116 Q C 1.533 177.480 176.000 -0.090 0.000 0.970 116 Q CA 1.404 57.120 55.803 -0.145 0.000 0.888 116 Q CB -0.052 28.625 28.738 -0.102 0.000 0.951 116 Q HN 0.429 nan 8.270 nan 0.000 0.469 117 L N 0.948 122.105 121.223 -0.110 0.000 2.567 117 L HA 0.199 4.540 4.340 0.002 0.000 0.225 117 L C 0.950 177.814 176.870 -0.011 0.000 1.119 117 L CA -0.096 54.712 54.840 -0.054 0.000 0.871 117 L CB 0.364 42.387 42.059 -0.060 0.000 1.036 117 L HN 0.008 nan 8.230 nan 0.000 0.459 118 S N -0.560 115.138 115.700 -0.004 0.000 2.422 118 S HA 0.163 4.634 4.470 0.002 0.000 0.308 118 S C 1.194 175.863 174.600 0.114 0.000 1.097 118 S CA -0.447 57.803 58.200 0.084 0.000 1.099 118 S CB 1.238 64.540 63.200 0.170 0.000 0.976 118 S HN 0.299 nan 8.310 nan 0.000 0.471 119 S N 3.036 118.792 115.700 0.094 0.000 2.489 119 S HA -0.078 4.393 4.470 0.002 0.000 0.228 119 S C 1.436 176.097 174.600 0.102 0.000 0.995 119 S CA 1.036 59.287 58.200 0.085 0.000 0.934 119 S CB -0.654 62.580 63.200 0.057 0.000 0.771 119 S HN 0.840 nan 8.310 nan 0.000 0.522 120 T N -2.328 112.302 114.554 0.127 0.000 3.086 120 T HA 0.210 4.561 4.350 0.002 0.000 0.250 120 T C 0.302 175.095 174.700 0.155 0.000 1.074 120 T CA -0.545 61.625 62.100 0.117 0.000 0.988 120 T CB -0.718 68.213 68.868 0.105 0.000 0.988 120 T HN 0.449 nan 8.240 nan 0.000 0.530 121 Y N 3.180 123.533 120.300 0.088 0.000 2.526 121 Y HA 0.392 4.942 4.550 0.001 0.000 0.330 121 Y C 0.406 176.349 175.900 0.072 0.000 1.156 121 Y CA -1.093 57.070 58.100 0.106 0.000 1.419 121 Y CB 0.473 38.986 38.460 0.089 0.000 1.250 121 Y HN 0.013 nan 8.280 nan 0.000 0.540 122 R N 5.684 125.785 120.500 -0.665 0.000 2.476 122 R HA 0.193 4.534 4.340 0.002 0.000 0.305 122 R C -1.694 174.107 176.300 -0.832 0.000 0.965 122 R CA -0.711 55.022 56.100 -0.612 0.000 0.867 122 R CB 0.996 31.155 30.300 -0.235 0.000 1.176 122 R HN 0.886 nan 8.270 nan 0.000 0.447 123 D N 3.936 123.919 120.400 -0.696 0.000 2.308 123 D HA 0.098 4.739 4.640 0.002 0.000 0.251 123 D C 0.801 177.030 176.300 -0.118 0.000 1.127 123 D CA -0.181 53.633 54.000 -0.309 0.000 0.876 123 D CB 1.087 41.866 40.800 -0.035 0.000 1.176 123 D HN 0.584 nan 8.370 nan 0.000 0.446 124 L N 3.375 124.578 121.223 -0.033 0.000 2.592 124 L HA 0.247 4.588 4.340 0.002 0.000 0.227 124 L C 0.820 177.704 176.870 0.023 0.000 1.127 124 L CA -0.200 54.640 54.840 -0.001 0.000 0.884 124 L CB -0.179 41.894 42.059 0.024 0.000 1.065 124 L HN 0.505 nan 8.230 nan 0.000 0.457 125 R N 0.861 121.383 120.500 0.037 0.000 3.336 125 R HA -0.196 4.145 4.340 0.002 0.000 0.260 125 R C -0.342 175.986 176.300 0.046 0.000 1.032 125 R CA 0.431 56.556 56.100 0.043 0.000 0.693 125 R CB -1.407 28.910 30.300 0.028 0.000 1.134 125 R HN 0.110 nan 8.270 nan 0.000 0.433 126 K N -0.186 120.250 120.400 0.060 0.000 2.550 126 K HA 0.454 4.775 4.320 0.002 0.000 0.252 126 K C -0.345 176.304 176.600 0.081 0.000 0.943 126 K CA 0.013 56.336 56.287 0.060 0.000 0.806 126 K CB 1.873 34.406 32.500 0.055 0.000 1.289 126 K HN 0.172 nan 8.250 nan 0.000 0.435 127 G N 1.277 110.123 108.800 0.076 0.000 2.477 127 G HA2 0.616 4.577 3.960 0.002 0.000 0.304 127 G HA3 0.616 4.577 3.960 0.002 0.000 0.304 127 G C -1.245 173.717 174.900 0.103 0.000 1.175 127 G CA -0.469 44.689 45.100 0.097 0.000 0.907 127 G HN 0.540 nan 8.290 nan 0.000 0.509 128 V N 0.564 120.561 119.914 0.139 0.000 2.971 128 V HA 0.738 4.859 4.120 0.002 0.000 0.309 128 V C -1.993 174.151 176.094 0.082 0.000 1.130 128 V CA -1.012 61.353 62.300 0.108 0.000 0.964 128 V CB 1.994 33.897 31.823 0.134 0.000 1.029 128 V HN 0.837 nan 8.190 nan 0.000 0.427 129 Y N 4.980 125.160 120.300 -0.200 0.000 2.391 129 Y HA 0.805 5.356 4.550 0.002 0.000 0.341 129 Y C -1.289 174.245 175.900 -0.610 0.000 0.965 129 Y CA -0.717 57.168 58.100 -0.359 0.000 1.067 129 Y CB 2.174 40.502 38.460 -0.221 0.000 1.199 129 Y HN 0.471 nan 8.280 nan 0.000 0.450 130 V N 8.847 127.746 119.914 -1.691 0.000 2.447 130 V HA 0.452 4.573 4.120 0.002 0.000 0.292 130 V C -2.554 172.471 176.094 -1.781 0.000 1.021 130 V CA -1.613 59.662 62.300 -1.707 0.000 0.850 130 V CB 1.872 32.560 31.823 -1.892 0.000 1.005 130 V HN 0.687 nan 8.190 nan 0.000 0.426 131 P HA 0.511 nan 4.420 nan 0.000 0.296 131 P C -1.563 175.339 177.300 -0.664 0.000 1.306 131 P CA -0.363 62.246 63.100 -0.818 0.000 0.818 131 P CB 1.323 32.758 31.700 -0.442 0.000 0.969 132 Y N -0.106 120.077 120.300 -0.195 0.000 2.699 132 Y HA 0.313 4.864 4.550 0.002 0.000 0.326 132 Y C 2.366 178.252 175.900 -0.024 0.000 1.141 132 Y CA -0.422 57.637 58.100 -0.068 0.000 1.246 132 Y CB -0.072 38.398 38.460 0.017 0.000 1.426 132 Y HN 0.190 nan 8.280 nan 0.000 0.559 133 T N -0.621 114.049 114.554 0.193 0.000 2.708 133 T HA -0.201 4.151 4.350 0.002 0.000 0.266 133 T C 0.452 175.220 174.700 0.113 0.000 1.037 133 T CA 1.330 63.491 62.100 0.100 0.000 1.146 133 T CB -0.160 68.746 68.868 0.063 0.000 0.865 133 T HN 0.443 nan 8.240 nan 0.000 0.435 134 Q N 0.402 120.293 119.800 0.153 0.000 2.368 134 Q HA 0.473 4.814 4.340 0.002 0.000 0.263 134 Q C -0.174 175.972 176.000 0.244 0.000 1.009 134 Q CA -0.217 55.676 55.803 0.150 0.000 0.818 134 Q CB 0.734 29.536 28.738 0.106 0.000 1.239 134 Q HN 0.501 nan 8.270 nan 0.000 0.464 135 G N 2.880 111.821 108.800 0.234 0.000 2.746 135 G HA2 -0.167 3.794 3.960 0.002 0.000 0.685 135 G HA3 -0.167 3.794 3.960 0.002 0.000 0.685 135 G C -1.435 173.621 174.900 0.260 0.000 1.350 135 G CA -0.277 45.007 45.100 0.305 0.000 0.837 135 G HN 0.776 nan 8.290 nan 0.000 0.564 136 K N -0.895 119.599 120.400 0.156 0.000 2.575 136 K HA 0.775 5.096 4.320 0.002 0.000 0.279 136 K C -0.588 175.941 176.600 -0.119 0.000 0.969 136 K CA -0.988 55.202 56.287 -0.160 0.000 0.868 136 K CB 1.974 34.372 32.500 -0.170 0.000 1.457 136 K HN 1.595 nan 8.250 nan 0.000 0.426 137 W N 0.555 121.641 121.300 -0.358 0.000 3.042 137 W HA 0.537 5.199 4.660 0.003 0.000 0.342 137 W C -1.577 174.857 176.519 -0.141 0.000 1.240 137 W CA -0.763 56.431 57.345 -0.251 0.000 1.166 137 W CB 1.042 30.237 29.460 -0.441 0.000 1.469 137 W HN 0.881 nan 8.180 nan 0.000 0.579 138 E N 1.185 121.645 120.200 0.433 0.000 2.343 138 E HA 0.837 5.188 4.350 0.002 0.000 0.270 138 E C -0.598 176.277 176.600 0.458 0.000 0.895 138 E CA -0.890 55.751 56.400 0.400 0.000 0.767 138 E CB 2.700 32.558 29.700 0.264 0.000 1.248 138 E HN 0.784 nan 8.360 nan 0.000 0.440 139 G N 0.606 109.651 108.800 0.409 0.000 2.619 139 G HA2 0.391 4.353 3.960 0.002 0.000 0.305 139 G HA3 0.391 4.353 3.960 0.002 0.000 0.305 139 G C -1.666 173.359 174.900 0.208 0.000 1.330 139 G CA -0.788 44.472 45.100 0.265 0.000 0.789 139 G HN 0.535 nan 8.290 nan 0.000 0.487 140 E N -0.281 120.013 120.200 0.157 0.000 2.166 140 E HA 0.609 4.961 4.350 0.002 0.000 0.275 140 E C -0.448 176.255 176.600 0.171 0.000 0.941 140 E CA -0.586 55.905 56.400 0.151 0.000 0.784 140 E CB 1.301 31.083 29.700 0.136 0.000 1.115 140 E HN 0.403 nan 8.360 nan 0.000 0.399 141 L N 3.511 124.830 121.223 0.159 0.000 2.371 141 L HA 0.729 5.070 4.340 0.002 0.000 0.272 141 L C 0.776 177.739 176.870 0.156 0.000 1.124 141 L CA 0.086 55.019 54.840 0.154 0.000 0.816 141 L CB 1.175 43.309 42.059 0.125 0.000 1.129 141 L HN 0.744 nan 8.230 nan 0.000 0.448 142 G N 0.437 109.336 108.800 0.165 0.000 2.606 142 G HA2 0.609 4.570 3.960 0.002 0.000 0.300 142 G HA3 0.609 4.570 3.960 0.002 0.000 0.300 142 G C -1.273 173.689 174.900 0.104 0.000 1.360 142 G CA -0.112 45.048 45.100 0.101 0.000 0.783 142 G HN 0.562 nan 8.290 nan 0.000 0.484 143 T N -2.050 112.522 114.554 0.031 0.000 2.906 143 T HA 0.770 5.122 4.350 0.002 0.000 0.295 143 T C -1.486 173.296 174.700 0.137 0.000 1.075 143 T CA -0.612 61.545 62.100 0.095 0.000 1.005 143 T CB 2.923 71.822 68.868 0.052 0.000 1.136 143 T HN 0.658 nan 8.240 nan 0.000 0.498 144 D N -0.152 120.356 120.400 0.179 0.000 2.692 144 D HA 0.343 4.985 4.640 0.002 0.000 0.290 144 D C -0.988 175.409 176.300 0.162 0.000 1.281 144 D CA -0.655 53.465 54.000 0.201 0.000 0.804 144 D CB 1.715 42.703 40.800 0.313 0.000 1.331 144 D HN 0.689 nan 8.370 nan 0.000 0.432 145 L N 0.850 122.158 121.223 0.142 0.000 2.349 145 L HA 0.539 4.880 4.340 0.002 0.000 0.275 145 L C -0.173 176.772 176.870 0.125 0.000 1.115 145 L CA -0.609 54.298 54.840 0.113 0.000 0.820 145 L CB 1.151 43.261 42.059 0.085 0.000 1.135 145 L HN 0.084 nan 8.230 nan 0.000 0.445 146 V N 1.896 121.891 119.914 0.134 0.000 2.709 146 V HA 0.522 4.643 4.120 0.002 0.000 0.308 146 V C -0.321 175.839 176.094 0.111 0.000 1.062 146 V CA -0.436 61.950 62.300 0.143 0.000 0.901 146 V CB 2.091 34.053 31.823 0.233 0.000 1.003 146 V HN 0.851 nan 8.190 nan 0.000 0.425 147 S N 3.793 119.532 115.700 0.063 0.000 2.632 147 S HA 0.766 5.237 4.470 0.002 0.000 0.289 147 S C -0.793 173.814 174.600 0.013 0.000 1.115 147 S CA -0.606 57.620 58.200 0.043 0.000 0.889 147 S CB 2.032 65.245 63.200 0.022 0.000 1.116 147 S HN 0.563 nan 8.310 nan 0.000 0.486 148 I N 2.478 123.056 120.570 0.013 0.000 2.466 148 I HA 0.286 4.457 4.170 0.002 0.000 0.279 148 I C -2.127 173.979 176.117 -0.019 0.000 1.033 148 I CA -2.187 59.113 61.300 -0.000 0.000 1.123 148 I CB 1.996 40.007 38.000 0.018 0.000 1.237 148 I HN 0.374 nan 8.210 nan 0.000 0.460 149 P HA -0.167 nan 4.420 nan 0.000 0.216 149 P C 0.714 177.818 177.300 -0.326 0.000 1.150 149 P CA 1.548 64.523 63.100 -0.207 0.000 0.843 149 P CB 0.078 31.618 31.700 -0.266 0.000 0.787 150 H N -1.586 117.501 119.070 0.029 0.000 2.503 150 H HA 0.463 5.021 4.556 0.004 0.000 0.296 150 H C 1.051 176.400 175.328 0.034 0.000 1.097 150 H CA 0.087 56.154 56.048 0.031 0.000 1.055 150 H CB 0.082 29.862 29.762 0.031 0.000 1.580 150 H HN 0.110 nan 8.280 nan 0.000 0.546 151 G N 0.856 109.709 108.800 0.088 0.000 3.257 151 G HA2 0.346 4.308 3.960 0.002 0.000 0.205 151 G HA3 0.346 4.308 3.960 0.002 0.000 0.205 151 G C -2.657 172.278 174.900 0.060 0.000 1.234 151 G CA -1.520 43.630 45.100 0.083 0.000 0.918 151 G HN -0.093 nan 8.290 nan 0.000 0.602 152 P HA 0.142 nan 4.420 nan 0.000 0.266 152 P C -0.640 176.672 177.300 0.020 0.000 1.195 152 P CA 0.089 63.212 63.100 0.040 0.000 0.768 152 P CB 0.489 32.210 31.700 0.034 0.000 0.838 153 Q N 1.949 121.755 119.800 0.009 0.000 3.027 153 Q HA 0.228 4.569 4.340 0.002 0.000 0.260 153 Q C 0.063 176.055 176.000 -0.012 0.000 1.379 153 Q CA -0.080 55.721 55.803 -0.003 0.000 1.038 153 Q CB -0.356 28.379 28.738 -0.004 0.000 1.578 153 Q HN 0.304 nan 8.270 nan 0.000 0.571 154 V N -2.054 117.852 119.914 -0.012 0.000 3.141 154 V HA 0.821 4.942 4.120 0.002 0.000 0.312 154 V C -0.251 175.835 176.094 -0.013 0.000 1.157 154 V CA -0.835 61.449 62.300 -0.027 0.000 1.041 154 V CB 2.461 34.253 31.823 -0.051 0.000 1.071 154 V HN 0.211 nan 8.190 nan 0.000 0.441 155 T N 2.088 116.629 114.554 -0.021 0.000 2.840 155 T HA 0.699 5.050 4.350 0.002 0.000 0.287 155 T C -0.502 174.188 174.700 -0.016 0.000 0.991 155 T CA -0.344 61.756 62.100 -0.000 0.000 0.964 155 T CB 1.252 70.123 68.868 0.005 0.000 0.954 155 T HN 1.423 nan 8.240 nan 0.000 0.438 156 V N 1.519 121.434 119.914 0.001 0.000 2.769 156 V HA 0.729 4.850 4.120 0.002 0.000 0.312 156 V C -0.172 175.935 176.094 0.022 0.000 1.061 156 V CA -1.480 60.798 62.300 -0.036 0.000 0.931 156 V CB 1.802 33.536 31.823 -0.147 0.000 1.010 156 V HN 0.840 nan 8.190 nan 0.000 0.433 157 R N 2.609 123.114 120.500 0.008 0.000 2.234 157 R HA 0.772 5.113 4.340 0.002 0.000 0.324 157 R C -0.265 176.067 176.300 0.054 0.000 1.054 157 R CA 0.377 56.505 56.100 0.047 0.000 0.912 157 R CB 0.879 31.197 30.300 0.030 0.000 1.030 157 R HN 1.230 nan 8.270 nan 0.000 0.455 158 A N 4.042 126.941 122.820 0.133 0.000 2.469 158 A HA 0.431 4.752 4.320 0.002 0.000 0.299 158 A C -1.119 176.600 177.584 0.226 0.000 1.098 158 A CA -1.089 51.056 52.037 0.180 0.000 0.737 158 A CB 1.349 20.541 19.000 0.319 0.000 1.312 158 A HN 0.785 nan 8.150 nan 0.000 0.414 159 N N 0.455 119.289 118.700 0.225 0.000 2.492 159 N HA 0.389 5.130 4.740 0.002 0.000 0.262 159 N C -0.856 174.830 175.510 0.295 0.000 1.202 159 N CA 0.665 53.845 53.050 0.216 0.000 0.926 159 N CB 0.576 39.172 38.487 0.182 0.000 1.078 159 N HN 0.518 nan 8.380 nan 0.000 0.454 160 I N 0.729 121.409 120.570 0.183 0.000 2.569 160 I HA 0.332 4.503 4.170 0.002 0.000 0.290 160 I C -0.400 175.732 176.117 0.026 0.000 1.088 160 I CA -1.047 60.259 61.300 0.010 0.000 1.047 160 I CB 2.015 39.954 38.000 -0.101 0.000 1.237 160 I HN 0.358 nan 8.210 nan 0.000 0.421 161 A N 4.717 127.496 122.820 -0.068 0.000 2.260 161 A HA 0.781 5.102 4.320 0.002 0.000 0.308 161 A C 0.132 177.635 177.584 -0.135 0.000 1.254 161 A CA -0.450 51.577 52.037 -0.018 0.000 0.874 161 A CB 0.716 19.752 19.000 0.061 0.000 1.153 161 A HN 0.808 nan 8.150 nan 0.000 0.527 162 A N 3.973 126.803 122.820 0.016 0.000 2.343 162 A HA 0.539 4.860 4.320 0.002 0.000 0.305 162 A C 0.061 177.629 177.584 -0.027 0.000 1.308 162 A CA -0.319 51.739 52.037 0.035 0.000 0.949 162 A CB -0.481 18.581 19.000 0.103 0.000 1.148 162 A HN 0.768 nan 8.150 nan 0.000 0.545 163 I N 3.343 123.837 120.570 -0.127 0.000 2.517 163 I HA 0.064 4.235 4.170 0.002 0.000 0.285 163 I C 1.482 177.625 176.117 0.043 0.000 1.106 163 I CA 0.456 61.698 61.300 -0.097 0.000 1.402 163 I CB 1.016 38.892 38.000 -0.205 0.000 1.399 163 I HN 0.824 nan 8.210 nan 0.000 0.535 164 T N 0.799 115.405 114.554 0.088 0.000 2.975 164 T HA 0.253 4.605 4.350 0.002 0.000 0.257 164 T C 0.286 175.047 174.700 0.103 0.000 1.003 164 T CA -0.277 61.862 62.100 0.065 0.000 0.932 164 T CB 0.383 69.278 68.868 0.046 0.000 1.087 164 T HN 0.601 nan 8.240 nan 0.000 0.512 165 E N 0.841 121.139 120.200 0.162 0.000 2.366 165 E HA 0.576 4.928 4.350 0.002 0.000 0.278 165 E C -1.553 175.189 176.600 0.237 0.000 0.923 165 E CA -0.654 55.854 56.400 0.180 0.000 0.761 165 E CB 2.079 31.862 29.700 0.139 0.000 1.231 165 E HN 0.345 nan 8.360 nan 0.000 0.443 166 S N 2.217 118.066 115.700 0.248 0.000 2.565 166 S HA 0.522 4.993 4.470 0.002 0.000 0.269 166 S C -1.734 173.011 174.600 0.241 0.000 1.153 166 S CA -1.055 57.292 58.200 0.246 0.000 0.835 166 S CB 1.739 65.067 63.200 0.214 0.000 1.122 166 S HN 0.453 nan 8.310 nan 0.000 0.462 167 D N 0.419 120.952 120.400 0.222 0.000 2.575 167 D HA 0.417 5.059 4.640 0.002 0.000 0.250 167 D C -0.727 175.711 176.300 0.230 0.000 1.279 167 D CA -0.389 53.736 54.000 0.207 0.000 0.925 167 D CB 0.747 41.642 40.800 0.158 0.000 1.261 167 D HN 0.735 nan 8.370 nan 0.000 0.567 168 K N 2.101 122.650 120.400 0.248 0.000 3.129 168 K HA -0.249 4.072 4.320 0.002 0.000 0.273 168 K C 0.093 176.856 176.600 0.272 0.000 1.123 168 K CA 0.609 57.039 56.287 0.239 0.000 0.800 168 K CB -1.439 31.172 32.500 0.185 0.000 1.238 168 K HN 0.426 nan 8.250 nan 0.000 0.492 169 F N 0.323 120.321 119.950 0.079 0.000 2.387 169 F HA 0.277 4.805 4.527 0.001 0.000 0.278 169 F C 0.675 176.471 175.800 -0.006 0.000 1.010 169 F CA 0.019 58.019 58.000 0.001 0.000 1.236 169 F CB 0.227 39.138 39.000 -0.149 0.000 1.137 169 F HN -0.052 nan 8.300 nan 0.000 0.604 170 F N 2.113 122.003 119.950 -0.101 0.000 2.518 170 F HA 0.238 4.766 4.527 0.002 0.000 0.359 170 F C 0.133 175.794 175.800 -0.232 0.000 1.118 170 F CA -0.051 57.678 58.000 -0.450 0.000 1.287 170 F CB 0.235 38.956 39.000 -0.464 0.000 1.132 170 F HN -0.230 nan 8.300 nan 0.000 0.587 171 I N 2.508 122.851 120.570 -0.379 0.000 2.378 171 I HA 0.142 4.313 4.170 0.002 0.000 0.291 171 I C -0.119 175.626 176.117 -0.620 0.000 0.992 171 I CA -0.825 60.248 61.300 -0.378 0.000 1.154 171 I CB 1.636 39.448 38.000 -0.313 0.000 1.315 171 I HN 0.564 nan 8.210 nan 0.000 0.448 172 Q N 5.090 124.271 119.800 -1.031 0.000 2.244 172 Q HA 0.165 4.506 4.340 0.002 0.000 0.278 172 Q C 0.849 176.506 176.000 -0.571 0.000 1.093 172 Q CA 0.830 55.893 55.803 -1.235 0.000 0.916 172 Q CB 0.430 28.306 28.738 -1.436 0.000 1.159 172 Q HN 0.975 nan 8.270 nan 0.000 0.384 173 G N 2.960 111.503 108.800 -0.428 0.000 2.256 173 G HA2 -0.279 3.682 3.960 0.002 0.000 0.272 173 G HA3 -0.279 3.682 3.960 0.002 0.000 0.272 173 G C 0.412 175.176 174.900 -0.227 0.000 1.076 173 G CA 0.503 45.458 45.100 -0.241 0.000 0.882 173 G HN 0.824 nan 8.290 nan 0.000 0.497 174 S N -1.023 114.460 115.700 -0.361 0.000 2.497 174 S HA 0.152 4.623 4.470 0.002 0.000 0.221 174 S C 1.441 175.891 174.600 -0.250 0.000 1.037 174 S CA 1.038 59.036 58.200 -0.337 0.000 0.920 174 S CB 0.074 62.840 63.200 -0.724 0.000 0.800 174 S HN 1.001 nan 8.310 nan 0.000 0.505 175 N N 0.786 119.285 118.700 -0.334 0.000 2.965 175 N HA -0.092 4.649 4.740 0.002 0.000 0.232 175 N C -0.479 174.735 175.510 -0.493 0.000 0.913 175 N CA 1.496 54.389 53.050 -0.262 0.000 0.981 175 N CB -1.729 36.697 38.487 -0.101 0.000 1.077 175 N HN 0.870 nan 8.380 nan 0.000 0.589 176 W N 0.311 121.333 121.300 -0.463 0.000 2.639 176 W HA 0.687 5.348 4.660 0.001 0.000 0.347 176 W C 0.247 176.647 176.519 -0.197 0.000 1.067 176 W CA -0.501 56.600 57.345 -0.406 0.000 1.218 176 W CB 0.474 29.750 29.460 -0.306 0.000 1.393 176 W HN -0.175 nan 8.180 nan 0.000 0.557 177 E N 1.209 121.547 120.200 0.230 0.000 2.601 177 E HA 0.335 4.686 4.350 0.002 0.000 0.219 177 E C 0.512 177.341 176.600 0.383 0.000 0.964 177 E CA 0.024 56.500 56.400 0.126 0.000 1.050 177 E CB 1.441 31.135 29.700 -0.011 0.000 1.068 177 E HN 0.636 nan 8.360 nan 0.000 0.496 178 G N 0.098 109.193 108.800 0.492 0.000 2.645 178 G HA2 0.642 4.604 3.960 0.002 0.000 0.292 178 G HA3 0.642 4.604 3.960 0.002 0.000 0.292 178 G C -1.769 173.240 174.900 0.182 0.000 1.415 178 G CA -0.678 44.612 45.100 0.318 0.000 0.785 178 G HN 0.058 nan 8.290 nan 0.000 0.483 179 I N -0.360 120.286 120.570 0.126 0.000 2.619 179 I HA 0.647 4.818 4.170 0.002 0.000 0.292 179 I C -1.709 174.521 176.117 0.188 0.000 1.100 179 I CA -1.192 60.142 61.300 0.056 0.000 1.043 179 I CB 2.165 40.236 38.000 0.118 0.000 1.239 179 I HN 0.464 nan 8.210 nan 0.000 0.420 180 L N 7.726 129.000 121.223 0.085 0.000 2.301 180 L HA 0.650 4.991 4.340 0.002 0.000 0.278 180 L C -0.024 176.855 176.870 0.014 0.000 1.022 180 L CA -0.045 54.828 54.840 0.056 0.000 0.854 180 L CB 1.025 42.967 42.059 -0.195 0.000 1.226 180 L HN 0.633 nan 8.230 nan 0.000 0.429 181 G N 5.234 114.103 108.800 0.116 0.000 2.365 181 G HA2 0.371 4.332 3.960 0.002 0.000 0.293 181 G HA3 0.371 4.332 3.960 0.002 0.000 0.293 181 G C 0.432 175.357 174.900 0.043 0.000 1.128 181 G CA -0.377 44.780 45.100 0.095 0.000 0.971 181 G HN 0.735 nan 8.290 nan 0.000 0.422 182 L N 1.977 123.183 121.223 -0.029 0.000 2.607 182 L HA 0.259 4.600 4.340 0.002 0.000 0.228 182 L C 1.845 178.723 176.870 0.014 0.000 1.123 182 L CA -0.148 54.638 54.840 -0.091 0.000 0.890 182 L CB -0.040 41.783 42.059 -0.392 0.000 1.103 182 L HN 0.588 nan 8.230 nan 0.000 0.468 183 A N -0.920 121.887 122.820 -0.020 0.000 2.275 183 A HA 0.434 4.756 4.320 0.002 0.000 0.282 183 A C -0.654 176.743 177.584 -0.310 0.000 1.275 183 A CA -0.180 51.682 52.037 -0.291 0.000 0.842 183 A CB 0.074 18.962 19.000 -0.185 0.000 1.280 183 A HN 0.085 nan 8.150 nan 0.000 0.508 184 Y N -1.794 118.413 120.300 -0.154 0.000 2.326 184 Y HA 0.424 4.975 4.550 0.002 0.000 0.324 184 Y C 1.668 177.562 175.900 -0.010 0.000 1.291 184 Y CA 0.224 58.296 58.100 -0.045 0.000 1.348 184 Y CB 0.911 39.346 38.460 -0.042 0.000 1.294 184 Y HN 0.654 nan 8.280 nan 0.000 0.525 185 A N 0.425 123.371 122.820 0.210 0.000 2.024 185 A HA -0.225 4.096 4.320 0.002 0.000 0.220 185 A C 1.948 179.588 177.584 0.093 0.000 1.164 185 A CA 1.883 53.994 52.037 0.123 0.000 0.643 185 A CB -0.779 18.288 19.000 0.112 0.000 0.806 185 A HN 0.960 nan 8.150 nan 0.000 0.451 186 E N 0.018 120.287 120.200 0.116 0.000 2.219 186 E HA -0.189 4.162 4.350 0.002 0.000 0.198 186 E C 1.471 178.120 176.600 0.082 0.000 0.998 186 E CA 1.520 57.978 56.400 0.097 0.000 0.818 186 E CB -0.242 29.537 29.700 0.131 0.000 0.741 186 E HN 0.857 nan 8.360 nan 0.000 0.477 187 I N -3.115 117.469 120.570 0.022 0.000 3.974 187 I HA 0.416 4.587 4.170 0.002 0.000 0.334 187 I C 0.467 176.542 176.117 -0.070 0.000 1.437 187 I CA -0.625 60.627 61.300 -0.080 0.000 1.113 187 I CB 0.489 38.269 38.000 -0.366 0.000 1.063 187 I HN -0.109 nan 8.210 nan 0.000 0.400 188 A N 2.089 124.902 122.820 -0.011 0.000 2.445 188 A HA 0.551 4.872 4.320 0.002 0.000 0.242 188 A C 0.134 177.710 177.584 -0.013 0.000 1.075 188 A CA -0.212 51.828 52.037 0.005 0.000 0.777 188 A CB 0.366 19.397 19.000 0.051 0.000 1.013 188 A HN 0.369 nan 8.150 nan 0.000 0.493 189 R N 1.578 122.058 120.500 -0.032 0.000 2.604 189 R HA 0.373 4.714 4.340 0.002 0.000 0.287 189 R C -2.251 174.054 176.300 0.007 0.000 0.970 189 R CA -2.203 53.870 56.100 -0.046 0.000 0.946 189 R CB 0.569 30.781 30.300 -0.146 0.000 1.127 189 R HN 0.415 nan 8.270 nan 0.000 0.473 190 P HA -0.087 nan 4.420 nan 0.000 0.221 190 P C -0.511 176.795 177.300 0.009 0.000 1.150 190 P CA 1.216 64.321 63.100 0.008 0.000 0.800 190 P CB 0.344 32.058 31.700 0.024 0.000 0.787 191 D N -3.330 117.082 120.400 0.019 0.000 2.779 191 D HA 0.048 4.690 4.640 0.002 0.000 0.331 191 D C -0.396 175.922 176.300 0.031 0.000 1.331 191 D CA -0.624 53.389 54.000 0.021 0.000 0.866 191 D CB -0.532 40.280 40.800 0.020 0.000 1.409 191 D HN -0.228 nan 8.370 nan 0.000 0.486 192 D N -1.023 119.396 120.400 0.032 0.000 2.363 192 D HA -0.050 4.592 4.640 0.002 0.000 0.226 192 D C 1.141 177.467 176.300 0.043 0.000 1.020 192 D CA 0.814 54.839 54.000 0.041 0.000 0.892 192 D CB -0.397 40.426 40.800 0.039 0.000 0.900 192 D HN 0.282 nan 8.370 nan 0.000 0.531 193 S N -0.628 115.095 115.700 0.038 0.000 2.527 193 S HA 0.006 4.477 4.470 0.002 0.000 0.222 193 S C 0.831 175.459 174.600 0.048 0.000 0.985 193 S CA -0.572 57.651 58.200 0.038 0.000 0.921 193 S CB -0.437 62.782 63.200 0.031 0.000 0.772 193 S HN 0.223 nan 8.310 nan 0.000 0.529 194 L N 3.353 124.610 121.223 0.056 0.000 2.334 194 L HA 0.369 4.710 4.340 0.002 0.000 0.286 194 L C 0.183 177.103 176.870 0.084 0.000 1.108 194 L CA -0.229 54.655 54.840 0.072 0.000 0.875 194 L CB 0.033 42.141 42.059 0.081 0.000 1.246 194 L HN 0.269 nan 8.230 nan 0.000 0.439 195 E N 6.370 126.616 120.200 0.078 0.000 2.480 195 E HA 0.098 4.449 4.350 0.002 0.000 0.258 195 E C -2.165 174.497 176.600 0.104 0.000 0.984 195 E CA -1.375 55.072 56.400 0.078 0.000 0.930 195 E CB 0.594 30.326 29.700 0.052 0.000 0.936 195 E HN 0.427 nan 8.360 nan 0.000 0.466 196 P HA -0.008 nan 4.420 nan 0.000 0.274 196 P C -0.071 177.311 177.300 0.137 0.000 1.237 196 P CA -0.228 62.962 63.100 0.150 0.000 0.793 196 P CB 0.391 32.172 31.700 0.136 0.000 0.977 197 F N 1.611 121.584 119.950 0.039 0.000 2.091 197 F HA -0.236 4.291 4.527 0.000 0.000 0.299 197 F C 1.945 177.718 175.800 -0.045 0.000 1.103 197 F CA 1.577 59.544 58.000 -0.056 0.000 1.228 197 F CB -0.663 38.191 39.000 -0.244 0.000 0.984 197 F HN 0.198 nan 8.300 nan 0.000 0.477 198 F N 1.360 121.250 119.950 -0.101 0.000 2.186 198 F HA -0.132 4.398 4.527 0.004 0.000 0.299 198 F C 1.952 177.646 175.800 -0.177 0.000 1.090 198 F CA 2.060 59.958 58.000 -0.171 0.000 1.307 198 F CB -0.694 38.297 39.000 -0.014 0.000 1.019 198 F HN 0.010 nan 8.300 nan 0.000 0.489 199 D N -0.905 119.499 120.400 0.007 0.000 2.117 199 D HA -0.173 4.468 4.640 0.002 0.000 0.197 199 D C 2.382 178.584 176.300 -0.164 0.000 0.987 199 D CA 1.703 55.690 54.000 -0.021 0.000 0.829 199 D CB -0.252 40.585 40.800 0.062 0.000 0.961 199 D HN 0.147 nan 8.370 nan 0.000 0.460 200 S N 0.149 115.707 115.700 -0.237 0.000 2.368 200 S HA -0.119 4.352 4.470 0.002 0.000 0.225 200 S C 1.770 176.132 174.600 -0.396 0.000 1.030 200 S CA 0.357 58.395 58.200 -0.270 0.000 0.999 200 S CB -0.263 62.782 63.200 -0.257 0.000 0.844 200 S HN 0.182 nan 8.310 nan 0.000 0.459 201 L N 1.923 122.744 121.223 -0.670 0.000 2.017 201 L HA -0.048 4.293 4.340 0.002 0.000 0.208 201 L C 2.168 178.767 176.870 -0.452 0.000 1.073 201 L CA 1.659 56.095 54.840 -0.674 0.000 0.745 201 L CB -0.706 40.775 42.059 -0.964 0.000 0.894 201 L HN 0.132 nan 8.230 nan 0.000 0.432 202 V N -0.339 119.302 119.914 -0.455 0.000 2.358 202 V HA -0.265 3.857 4.120 0.002 0.000 0.246 202 V C 2.568 178.584 176.094 -0.131 0.000 1.047 202 V CA 1.981 64.124 62.300 -0.261 0.000 1.035 202 V CB -0.676 31.040 31.823 -0.178 0.000 0.658 202 V HN 0.452 nan 8.190 nan 0.000 0.452 203 K N -0.298 120.028 120.400 -0.125 0.000 2.097 203 K HA -0.159 4.162 4.320 0.002 0.000 0.205 203 K C 2.104 178.666 176.600 -0.064 0.000 1.050 203 K CA 1.379 57.627 56.287 -0.066 0.000 0.938 203 K CB -0.109 32.356 32.500 -0.058 0.000 0.718 203 K HN 0.545 nan 8.250 nan 0.000 0.442 204 Q N -0.072 119.661 119.800 -0.111 0.000 2.396 204 Q HA 0.007 4.348 4.340 0.002 0.000 0.209 204 Q C 0.674 176.600 176.000 -0.124 0.000 0.906 204 Q CA 0.571 56.312 55.803 -0.104 0.000 0.927 204 Q CB 0.945 29.611 28.738 -0.120 0.000 1.069 204 Q HN 0.304 nan 8.270 nan 0.000 0.523 205 T N -3.840 110.635 114.554 -0.132 0.000 2.807 205 T HA 0.276 4.627 4.350 0.002 0.000 0.277 205 T C 0.097 174.776 174.700 -0.034 0.000 1.006 205 T CA -0.744 61.263 62.100 -0.154 0.000 1.006 205 T CB 0.914 69.696 68.868 -0.144 0.000 1.274 205 T HN 0.113 nan 8.240 nan 0.000 0.569 206 H N -0.974 118.066 119.070 -0.050 0.000 2.519 206 H HA 0.416 4.974 4.556 0.004 0.000 0.289 206 H C 0.082 175.394 175.328 -0.027 0.000 1.040 206 H CA -0.633 55.396 56.048 -0.032 0.000 1.165 206 H CB 0.290 30.043 29.762 -0.015 0.000 1.462 206 H HN 0.187 nan 8.280 nan 0.000 0.555 207 V N 3.555 123.499 119.914 0.050 0.000 2.540 207 V HA -0.008 4.113 4.120 0.002 0.000 0.297 207 V C -1.762 174.354 176.094 0.037 0.000 1.024 207 V CA -1.286 61.026 62.300 0.020 0.000 1.105 207 V CB 0.500 32.283 31.823 -0.067 0.000 0.938 207 V HN 0.214 nan 8.190 nan 0.000 0.482 208 P HA 0.045 nan 4.420 nan 0.000 0.267 208 P C -0.101 177.305 177.300 0.177 0.000 1.200 208 P CA -0.219 62.945 63.100 0.107 0.000 0.772 208 P CB 0.301 32.065 31.700 0.108 0.000 0.855 209 N N 2.801 121.616 118.700 0.192 0.000 3.178 209 N HA 0.206 4.948 4.740 0.002 0.000 0.300 209 N C -0.955 174.769 175.510 0.357 0.000 1.242 209 N CA 0.205 53.450 53.050 0.325 0.000 1.192 209 N CB -1.172 37.461 38.487 0.242 0.000 1.463 209 N HN 0.355 nan 8.380 nan 0.000 0.539 210 L N 1.543 123.025 121.223 0.431 0.000 2.612 210 L HA 0.592 4.933 4.340 0.002 0.000 0.256 210 L C -1.838 175.206 176.870 0.290 0.000 0.949 210 L CA -0.908 54.054 54.840 0.204 0.000 0.867 210 L CB 1.054 43.175 42.059 0.104 0.000 1.417 210 L HN 0.139 nan 8.230 nan 0.000 0.414 211 F N 1.214 121.140 119.950 -0.040 0.000 2.645 211 F HA 0.913 5.441 4.527 0.002 0.000 0.310 211 F C -1.026 174.734 175.800 -0.067 0.000 1.102 211 F CA -0.453 57.516 58.000 -0.052 0.000 0.952 211 F CB 1.711 40.596 39.000 -0.191 0.000 1.326 211 F HN 0.486 nan 8.300 nan 0.000 0.456 212 S N 1.684 117.449 115.700 0.108 0.000 2.570 212 S HA 0.853 5.324 4.470 0.002 0.000 0.286 212 S C -1.569 173.048 174.600 0.028 0.000 1.099 212 S CA -0.840 57.283 58.200 -0.129 0.000 0.913 212 S CB 1.915 64.857 63.200 -0.431 0.000 1.085 212 S HN 0.867 nan 8.310 nan 0.000 0.480 213 L N 1.837 123.023 121.223 -0.061 0.000 2.356 213 L HA 0.550 4.891 4.340 0.002 0.000 0.277 213 L C -0.389 176.487 176.870 0.010 0.000 0.996 213 L CA -0.382 54.470 54.840 0.019 0.000 0.822 213 L CB 2.034 44.127 42.059 0.058 0.000 1.256 213 L HN 0.789 nan 8.230 nan 0.000 0.413 214 Q N 5.167 125.032 119.800 0.108 0.000 2.456 214 Q HA 0.460 4.801 4.340 0.002 0.000 0.252 214 Q C -1.593 174.381 176.000 -0.044 0.000 1.042 214 Q CA -0.545 55.346 55.803 0.148 0.000 0.766 214 Q CB 1.043 29.931 28.738 0.251 0.000 1.196 214 Q HN 0.622 nan 8.270 nan 0.000 0.504 215 L N 3.250 124.380 121.223 -0.155 0.000 2.276 215 L HA 0.504 4.845 4.340 0.002 0.000 0.286 215 L C -0.233 176.545 176.870 -0.155 0.000 1.061 215 L CA -0.685 53.900 54.840 -0.425 0.000 0.807 215 L CB 1.060 42.695 42.059 -0.708 0.000 1.177 215 L HN 0.657 nan 8.230 nan 0.000 0.429 233 G N -1.627 107.202 108.800 0.048 0.000 2.323 233 G HA2 0.617 4.578 3.960 0.002 0.000 0.291 233 G HA3 0.617 4.578 3.960 0.002 0.000 0.291 233 G C -1.261 173.636 174.900 -0.005 0.000 1.278 233 G CA 0.490 45.589 45.100 -0.001 0.000 0.860 233 G HN 1.507 nan 8.290 nan 0.000 0.504 234 S N -0.326 115.378 115.700 0.006 0.000 2.536 234 S HA 0.683 5.154 4.470 0.002 0.000 0.287 234 S C -0.507 174.126 174.600 0.055 0.000 1.101 234 S CA -0.492 57.731 58.200 0.038 0.000 0.950 234 S CB 1.722 64.964 63.200 0.069 0.000 1.056 234 S HN 0.796 nan 8.310 nan 0.000 0.481 235 M N 4.472 124.103 119.600 0.052 0.000 2.072 235 M HA 0.477 4.958 4.480 0.002 0.000 0.331 235 M C -1.685 174.683 176.300 0.115 0.000 1.004 235 M CA -0.700 54.642 55.300 0.070 0.000 0.952 235 M CB 0.219 32.823 32.600 0.007 0.000 1.511 235 M HN 0.442 nan 8.290 nan 0.000 0.422 236 I N 6.981 127.650 120.570 0.166 0.000 2.301 236 I HA 0.282 4.453 4.170 0.002 0.000 0.292 236 I C -0.134 176.111 176.117 0.212 0.000 1.046 236 I CA -0.356 61.051 61.300 0.179 0.000 1.282 236 I CB 0.208 38.334 38.000 0.210 0.000 1.409 236 I HN 0.723 nan 8.210 nan 0.000 0.484 237 I N 5.284 125.977 120.570 0.205 0.000 2.342 237 I HA 0.398 4.569 4.170 0.002 0.000 0.291 237 I C 1.189 177.454 176.117 0.246 0.000 1.010 237 I CA 0.030 61.498 61.300 0.279 0.000 1.308 237 I CB 1.243 39.388 38.000 0.242 0.000 1.400 237 I HN 0.851 nan 8.210 nan 0.000 0.488 238 G N 3.934 112.920 108.800 0.310 0.000 2.175 238 G HA2 -0.077 3.884 3.960 0.002 0.000 0.244 238 G HA3 -0.077 3.884 3.960 0.002 0.000 0.244 238 G C 0.223 175.227 174.900 0.172 0.000 0.982 238 G CA -0.207 45.029 45.100 0.226 0.000 0.641 238 G HN 1.207 nan 8.290 nan 0.000 0.527 239 G N -1.267 107.634 108.800 0.168 0.000 2.427 239 G HA2 0.585 4.546 3.960 0.002 0.000 0.306 239 G HA3 0.585 4.546 3.960 0.002 0.000 0.306 239 G C -1.595 173.380 174.900 0.125 0.000 1.280 239 G CA -0.347 44.831 45.100 0.129 0.000 0.837 239 G HN 0.783 nan 8.290 nan 0.000 0.482 240 I N 0.918 121.553 120.570 0.109 0.000 2.465 240 I HA 0.335 4.506 4.170 0.002 0.000 0.291 240 I C -1.353 174.795 176.117 0.052 0.000 1.014 240 I CA -0.654 60.717 61.300 0.117 0.000 1.093 240 I CB 2.238 40.249 38.000 0.018 0.000 1.267 240 I HN 0.334 nan 8.210 nan 0.000 0.431 241 D N 5.257 125.722 120.400 0.109 0.000 2.412 241 D HA 0.185 4.826 4.640 0.002 0.000 0.224 241 D C 0.938 177.154 176.300 -0.140 0.000 1.093 241 D CA -0.144 53.855 54.000 -0.002 0.000 0.850 241 D CB 0.751 41.563 40.800 0.019 0.000 1.046 241 D HN 0.472 nan 8.370 nan 0.000 0.507 242 H N 1.555 120.600 119.070 -0.041 0.000 2.524 242 H HA -0.068 4.489 4.556 0.002 0.000 0.282 242 H C 1.651 176.729 175.328 -0.416 0.000 1.016 242 H CA 0.911 56.788 56.048 -0.286 0.000 1.270 242 H CB 0.375 30.003 29.762 -0.222 0.000 1.394 242 H HN 0.375 nan 8.280 nan 0.000 0.568 243 S N 0.338 115.950 115.700 -0.147 0.000 2.607 243 S HA 0.044 4.515 4.470 0.002 0.000 0.224 243 S C 1.718 176.203 174.600 -0.191 0.000 0.969 243 S CA 0.040 58.148 58.200 -0.153 0.000 0.927 243 S CB -0.329 62.823 63.200 -0.080 0.000 0.772 243 S HN 0.287 nan 8.310 nan 0.000 0.533 244 L N 0.172 121.222 121.223 -0.288 0.000 2.585 244 L HA 0.372 4.713 4.340 0.002 0.000 0.226 244 L C 0.268 176.977 176.870 -0.268 0.000 1.113 244 L CA -0.244 54.401 54.840 -0.326 0.000 0.876 244 L CB -0.141 41.589 42.059 -0.549 0.000 1.072 244 L HN 0.584 nan 8.230 nan 0.000 0.468 245 Y N -2.065 118.026 120.300 -0.348 0.000 2.615 245 Y HA 0.682 5.233 4.550 0.002 0.000 0.341 245 Y C -0.357 175.489 175.900 -0.090 0.000 1.089 245 Y CA -1.377 56.614 58.100 -0.182 0.000 1.049 245 Y CB 1.005 39.386 38.460 -0.131 0.000 1.296 245 Y HN -0.088 nan 8.280 nan 0.000 0.470 246 T N -1.034 113.564 114.554 0.074 0.000 2.930 246 T HA 0.796 5.147 4.350 0.002 0.000 0.290 246 T C 0.430 175.220 174.700 0.149 0.000 1.052 246 T CA -0.286 61.805 62.100 -0.015 0.000 1.017 246 T CB 1.076 69.896 68.868 -0.079 0.000 1.137 246 T HN 2.274 nan 8.240 nan 0.000 0.511 247 G N 1.292 110.141 108.800 0.081 0.000 2.601 247 G HA2 -0.100 3.861 3.960 0.002 0.000 0.252 247 G HA3 -0.100 3.861 3.960 0.002 0.000 0.252 247 G C -0.143 174.877 174.900 0.200 0.000 1.294 247 G CA -0.224 44.950 45.100 0.122 0.000 0.912 247 G HN 1.243 nan 8.290 nan 0.000 0.574 248 S N -0.525 115.268 115.700 0.155 0.000 2.585 248 S HA 0.613 5.084 4.470 0.002 0.000 0.277 248 S C 0.460 175.033 174.600 -0.045 0.000 1.241 248 S CA -0.516 57.702 58.200 0.029 0.000 1.041 248 S CB 1.358 64.478 63.200 -0.133 0.000 0.987 248 S HN 0.621 nan 8.310 nan 0.000 0.512 249 L N 2.466 123.549 121.223 -0.233 0.000 2.281 249 L HA 0.350 4.691 4.340 0.002 0.000 0.285 249 L C -1.066 175.392 176.870 -0.686 0.000 1.074 249 L CA -0.277 54.287 54.840 -0.460 0.000 0.817 249 L CB 0.466 42.193 42.059 -0.554 0.000 1.168 249 L HN 0.657 nan 8.230 nan 0.000 0.434 250 W N 3.062 123.957 121.300 -0.676 0.000 2.520 250 W HA 0.435 5.096 4.660 0.002 0.000 0.323 250 W C -0.668 175.263 176.519 -0.980 0.000 1.062 250 W CA -0.209 56.587 57.345 -0.915 0.000 1.215 250 W CB 0.999 29.553 29.460 -1.511 0.000 1.340 250 W HN 0.231 nan 8.180 nan 0.000 0.516 251 Y N 1.577 121.734 120.300 -0.239 0.000 2.352 251 Y HA 0.473 5.024 4.550 0.002 0.000 0.339 251 Y C 0.516 176.605 175.900 0.315 0.000 0.992 251 Y CA -0.795 57.315 58.100 0.017 0.000 1.100 251 Y CB 2.148 40.592 38.460 -0.027 0.000 1.192 251 Y HN 0.157 nan 8.280 nan 0.000 0.458 252 T N 5.210 120.110 114.554 0.576 0.000 2.855 252 T HA 0.494 4.845 4.350 0.002 0.000 0.281 252 T C -2.848 172.037 174.700 0.309 0.000 1.007 252 T CA -2.675 59.715 62.100 0.483 0.000 1.009 252 T CB 1.039 70.155 68.868 0.413 0.000 0.983 252 T HN 0.232 nan 8.240 nan 0.000 0.455 253 P HA 0.272 nan 4.420 nan 0.000 0.271 253 P C -0.461 176.952 177.300 0.188 0.000 1.216 253 P CA -0.210 62.998 63.100 0.180 0.000 0.776 253 P CB 0.281 32.067 31.700 0.144 0.000 0.881 254 I N 3.524 124.207 120.570 0.187 0.000 2.421 254 I HA 0.111 4.282 4.170 0.002 0.000 0.291 254 I C 1.911 178.131 176.117 0.173 0.000 1.089 254 I CA 0.092 61.525 61.300 0.222 0.000 1.354 254 I CB 0.445 38.608 38.000 0.273 0.000 1.413 254 I HN 0.411 nan 8.210 nan 0.000 0.513 255 R N 6.098 126.712 120.500 0.189 0.000 2.092 255 R HA 0.044 4.385 4.340 0.002 0.000 0.231 255 R C 0.740 177.113 176.300 0.122 0.000 1.119 255 R CA 1.236 57.427 56.100 0.152 0.000 0.970 255 R CB 0.248 30.652 30.300 0.175 0.000 0.864 255 R HN 0.637 nan 8.270 nan 0.000 0.440 256 R N -0.044 120.560 120.500 0.175 0.000 2.566 256 R HA 0.122 4.463 4.340 0.002 0.000 0.271 256 R C -1.560 174.835 176.300 0.159 0.000 1.071 256 R CA -0.531 55.623 56.100 0.089 0.000 0.915 256 R CB 1.542 31.837 30.300 -0.009 0.000 1.228 256 R HN 0.121 nan 8.270 nan 0.000 0.449 257 E N 4.899 125.032 120.200 -0.111 0.000 1.861 257 E HA 0.104 4.455 4.350 0.002 0.000 0.263 257 E C -0.232 176.314 176.600 -0.089 0.000 1.137 257 E CA -0.063 56.041 56.400 -0.494 0.000 0.944 257 E CB 0.306 29.399 29.700 -1.011 0.000 1.092 257 E HN 0.500 nan 8.360 nan 0.000 0.420 258 W N 1.865 123.114 121.300 -0.085 0.000 4.757 258 W HA 0.172 4.832 4.660 0.002 0.000 0.172 258 W C -0.221 176.279 176.519 -0.031 0.000 3.206 258 W CA -0.291 57.039 57.345 -0.024 0.000 1.735 258 W CB -0.651 28.773 29.460 -0.060 0.000 1.720 258 W HN 0.070 nan 8.180 nan 0.000 0.705 259 Y N 0.916 121.000 120.300 -0.360 0.000 2.258 259 Y HA 0.216 4.768 4.550 0.002 0.000 0.345 259 Y C 0.065 175.911 175.900 -0.091 0.000 1.303 259 Y CA -0.084 57.820 58.100 -0.327 0.000 1.537 259 Y CB -0.084 38.043 38.460 -0.556 0.000 1.383 259 Y HN -0.163 nan 8.280 nan 0.000 0.606 260 Y N 0.861 121.370 120.300 0.348 0.000 2.568 260 Y HA 0.093 4.644 4.550 0.001 0.000 0.338 260 Y C 0.430 176.488 175.900 0.264 0.000 1.245 260 Y CA -0.284 58.035 58.100 0.365 0.000 1.667 260 Y CB -0.333 38.361 38.460 0.390 0.000 1.568 260 Y HN 0.419 nan 8.280 nan 0.000 0.471 261 E N 3.150 123.565 120.200 0.357 0.000 2.259 261 E HA 0.446 4.797 4.350 0.002 0.000 0.281 261 E C -0.724 176.033 176.600 0.262 0.000 1.027 261 E CA -0.562 56.010 56.400 0.286 0.000 0.838 261 E CB 0.832 30.789 29.700 0.428 0.000 1.066 261 E HN 0.441 nan 8.360 nan 0.000 0.401 262 V N 1.751 121.782 119.914 0.195 0.000 3.164 262 V HA 0.611 4.732 4.120 0.002 0.000 0.313 262 V C -0.644 175.523 176.094 0.122 0.000 1.188 262 V CA -1.029 61.368 62.300 0.162 0.000 1.058 262 V CB 1.836 33.745 31.823 0.144 0.000 1.110 262 V HN 0.528 nan 8.190 nan 0.000 0.453 263 I N 1.901 122.526 120.570 0.092 0.000 2.418 263 I HA 0.501 4.672 4.170 0.002 0.000 0.287 263 I C -0.410 175.719 176.117 0.019 0.000 1.008 263 I CA -0.505 60.841 61.300 0.078 0.000 1.104 263 I CB 1.518 39.574 38.000 0.093 0.000 1.264 263 I HN 0.592 nan 8.210 nan 0.000 0.438 264 I N 6.481 127.067 120.570 0.028 0.000 2.342 264 I HA 0.154 4.325 4.170 0.002 0.000 0.291 264 I C 1.242 177.395 176.117 0.060 0.000 1.010 264 I CA -0.258 61.024 61.300 -0.029 0.000 1.308 264 I CB 1.675 39.636 38.000 -0.066 0.000 1.400 264 I HN 0.487 nan 8.210 nan 0.000 0.488 265 V N 2.756 122.674 119.914 0.006 0.000 3.621 265 V HA 0.386 4.507 4.120 0.002 0.000 0.263 265 V C 0.622 176.746 176.094 0.050 0.000 1.272 265 V CA 0.149 62.488 62.300 0.064 0.000 1.080 265 V CB -0.073 31.759 31.823 0.016 0.000 0.816 265 V HN 0.858 nan 8.190 nan 0.000 0.451 266 R N -0.421 120.001 120.500 -0.129 0.000 2.604 266 R HA 0.663 5.004 4.340 0.002 0.000 0.261 266 R C -2.421 173.644 176.300 -0.391 0.000 1.080 266 R CA -0.376 55.560 56.100 -0.273 0.000 0.917 266 R CB 2.654 32.625 30.300 -0.548 0.000 1.252 266 R HN 0.076 nan 8.270 nan 0.000 0.456 267 V N 2.962 122.584 119.914 -0.487 0.000 2.577 267 V HA 0.462 4.583 4.120 0.002 0.000 0.303 267 V C -0.728 175.283 176.094 -0.138 0.000 1.042 267 V CA -0.734 61.362 62.300 -0.341 0.000 0.872 267 V CB 1.929 33.431 31.823 -0.535 0.000 0.998 267 V HN 0.770 nan 8.190 nan 0.000 0.423 268 E N 4.431 124.607 120.200 -0.040 0.000 2.238 268 E HA 0.606 4.957 4.350 0.002 0.000 0.267 268 E C -1.397 175.200 176.600 -0.005 0.000 0.887 268 E CA -0.852 55.542 56.400 -0.010 0.000 0.769 268 E CB 2.679 32.405 29.700 0.043 0.000 1.187 268 E HN 0.384 nan 8.360 nan 0.000 0.416 269 I N 3.008 123.579 120.570 0.003 0.000 2.382 269 I HA 0.179 4.350 4.170 0.002 0.000 0.286 269 I C -0.079 176.063 176.117 0.041 0.000 1.002 269 I CA -0.721 60.594 61.300 0.024 0.000 1.135 269 I CB 0.827 38.835 38.000 0.014 0.000 1.288 269 I HN 0.592 nan 8.210 nan 0.000 0.448 270 N N 5.169 123.909 118.700 0.067 0.000 2.707 270 N HA -0.217 4.524 4.740 0.002 0.000 0.253 270 N C 1.206 176.742 175.510 0.043 0.000 0.998 270 N CA 1.356 54.445 53.050 0.065 0.000 0.751 270 N CB -0.703 37.824 38.487 0.068 0.000 0.920 270 N HN 1.114 nan 8.380 nan 0.000 0.539 271 G N -1.807 107.016 108.800 0.038 0.000 2.212 271 G HA2 -0.335 3.626 3.960 0.002 0.000 0.266 271 G HA3 -0.335 3.626 3.960 0.002 0.000 0.266 271 G C -0.208 174.699 174.900 0.011 0.000 0.978 271 G CA 0.505 45.622 45.100 0.030 0.000 0.632 271 G HN 0.458 nan 8.290 nan 0.000 0.537 272 Q N 1.106 120.910 119.800 0.007 0.000 2.303 272 Q HA 0.395 4.736 4.340 0.002 0.000 0.257 272 Q C -0.297 175.693 176.000 -0.017 0.000 0.941 272 Q CA -0.538 55.261 55.803 -0.006 0.000 0.931 272 Q CB 1.545 30.281 28.738 -0.003 0.000 1.215 272 Q HN 0.426 nan 8.270 nan 0.000 0.437 273 D N 2.198 122.578 120.400 -0.033 0.000 2.455 273 D HA -0.034 4.607 4.640 0.002 0.000 0.241 273 D C 0.857 177.153 176.300 -0.006 0.000 1.138 273 D CA 0.137 54.112 54.000 -0.042 0.000 0.877 273 D CB 0.881 41.644 40.800 -0.061 0.000 1.187 273 D HN 0.493 nan 8.370 nan 0.000 0.451 274 L N 3.033 124.271 121.223 0.026 0.000 2.465 274 L HA -0.029 4.312 4.340 0.002 0.000 0.224 274 L C 0.971 177.878 176.870 0.061 0.000 1.145 274 L CA 0.350 55.227 54.840 0.061 0.000 0.834 274 L CB -0.418 41.719 42.059 0.130 0.000 0.944 274 L HN 0.589 nan 8.230 nan 0.000 0.451 275 K N 0.497 120.931 120.400 0.056 0.000 3.244 275 K HA -0.190 4.131 4.320 0.002 0.000 0.270 275 K C -0.212 176.385 176.600 -0.006 0.000 1.016 275 K CA 0.594 56.890 56.287 0.016 0.000 0.754 275 K CB -1.341 31.156 32.500 -0.005 0.000 1.326 275 K HN 0.281 nan 8.250 nan 0.000 0.465 276 M N 0.719 120.309 119.600 -0.017 0.000 2.528 276 M HA 0.193 4.675 4.480 0.002 0.000 0.321 276 M C -0.177 175.989 176.300 -0.224 0.000 1.153 276 M CA -0.723 54.484 55.300 -0.154 0.000 0.951 276 M CB 1.409 33.833 32.600 -0.294 0.000 1.705 276 M HN 0.110 nan 8.290 nan 0.000 0.451 277 D N 1.929 122.209 120.400 -0.200 0.000 2.487 277 D HA -0.030 4.611 4.640 0.002 0.000 0.243 277 D C 1.080 177.198 176.300 -0.303 0.000 1.154 277 D CA 0.013 53.908 54.000 -0.175 0.000 0.876 277 D CB 0.937 41.666 40.800 -0.117 0.000 1.161 277 D HN 0.892 nan 8.370 nan 0.000 0.478 278 c N 3.710 122.194 118.600 -0.194 0.000 2.437 278 c HA 0.027 4.598 4.570 0.002 0.000 0.283 278 c C 2.065 176.103 174.090 -0.086 0.000 1.424 278 c CA -0.137 56.094 56.329 -0.163 0.000 1.782 278 c CB -0.648 41.917 42.510 0.092 0.000 1.833 278 c HN 0.606 nan 8.230 nan 0.000 0.532 279 K N 1.043 121.419 120.400 -0.041 0.000 2.209 279 K HA -0.101 4.220 4.320 0.002 0.000 0.204 279 K C 2.103 178.770 176.600 0.112 0.000 1.048 279 K CA 1.453 57.793 56.287 0.089 0.000 0.940 279 K CB -0.159 32.402 32.500 0.102 0.000 0.729 279 K HN 0.582 nan 8.250 nan 0.000 0.451 280 E N 0.161 120.309 120.200 -0.086 0.000 2.204 280 E HA -0.174 4.177 4.350 0.002 0.000 0.195 280 E C 1.725 178.324 176.600 -0.001 0.000 0.990 280 E CA 1.215 57.569 56.400 -0.077 0.000 0.821 280 E CB -0.175 29.389 29.700 -0.226 0.000 0.750 280 E HN 0.558 nan 8.360 nan 0.000 0.477 281 Y N 0.726 121.074 120.300 0.080 0.000 2.439 281 Y HA -0.022 4.529 4.550 0.002 0.000 0.292 281 Y C 1.460 177.389 175.900 0.047 0.000 1.130 281 Y CA 0.322 58.451 58.100 0.048 0.000 1.254 281 Y CB 0.215 38.687 38.460 0.020 0.000 1.000 281 Y HN 0.017 nan 8.280 nan 0.000 0.554 282 N N -0.967 117.858 118.700 0.208 0.000 2.291 282 N HA -0.008 4.733 4.740 0.002 0.000 0.244 282 N C -1.013 174.559 175.510 0.104 0.000 1.216 282 N CA -0.151 52.991 53.050 0.153 0.000 0.879 282 N CB 0.189 38.788 38.487 0.186 0.000 1.167 282 N HN 0.303 nan 8.380 nan 0.000 0.515 283 Y N 2.976 123.208 120.300 -0.114 0.000 2.486 283 Y HA 0.075 4.627 4.550 0.002 0.000 0.348 283 Y C 0.544 176.255 175.900 -0.314 0.000 1.000 283 Y CA -0.282 57.527 58.100 -0.485 0.000 1.253 283 Y CB 0.565 38.714 38.460 -0.518 0.000 1.140 283 Y HN 0.015 nan 8.280 nan 0.000 0.526 284 D N 4.391 124.297 120.400 -0.825 0.000 2.395 284 D HA 0.097 4.738 4.640 0.002 0.000 0.213 284 D C -0.657 175.610 176.300 -0.055 0.000 1.110 284 D CA -0.096 53.599 54.000 -0.507 0.000 0.835 284 D CB 0.180 40.731 40.800 -0.414 0.000 0.965 284 D HN 0.644 nan 8.370 nan 0.000 0.505 285 K N -1.769 118.580 120.400 -0.084 0.000 2.607 285 K HA 0.587 4.908 4.320 0.002 0.000 0.287 285 K C -1.604 174.969 176.600 -0.045 0.000 0.996 285 K CA -0.788 55.519 56.287 0.033 0.000 0.876 285 K CB 1.265 33.806 32.500 0.068 0.000 1.496 285 K HN -0.179 nan 8.250 nan 0.000 0.415 286 S N 1.169 116.872 115.700 0.005 0.000 2.532 286 S HA 0.676 5.147 4.470 0.002 0.000 0.299 286 S C -0.552 174.038 174.600 -0.016 0.000 1.105 286 S CA -0.864 57.325 58.200 -0.018 0.000 1.018 286 S CB 0.712 63.929 63.200 0.030 0.000 1.021 286 S HN 0.597 nan 8.310 nan 0.000 0.483 287 I N -0.836 119.702 120.570 -0.053 0.000 2.934 287 I HA 0.798 4.969 4.170 0.002 0.000 0.306 287 I C -1.357 174.810 176.117 0.084 0.000 1.110 287 I CA -1.257 60.044 61.300 0.002 0.000 1.019 287 I CB 1.882 39.785 38.000 -0.160 0.000 1.227 287 I HN 0.270 nan 8.210 nan 0.000 0.434 288 V N 2.820 122.856 119.914 0.204 0.000 2.347 288 V HA 0.415 4.537 4.120 0.002 0.000 0.280 288 V C -0.924 175.333 176.094 0.272 0.000 1.021 288 V CA 0.065 62.507 62.300 0.236 0.000 0.847 288 V CB 0.980 32.960 31.823 0.261 0.000 0.990 288 V HN 0.757 nan 8.190 nan 0.000 0.444 289 D N 2.939 123.452 120.400 0.187 0.000 2.358 289 D HA 0.192 4.833 4.640 0.002 0.000 0.253 289 D C 1.074 177.440 176.300 0.110 0.000 1.288 289 D CA -0.034 54.054 54.000 0.147 0.000 0.950 289 D CB 1.801 42.657 40.800 0.094 0.000 1.197 289 D HN 0.476 nan 8.370 nan 0.000 0.550 290 S N 1.189 116.943 115.700 0.090 0.000 2.474 290 S HA -0.011 4.460 4.470 0.002 0.000 0.235 290 S C 1.780 176.410 174.600 0.049 0.000 0.997 290 S CA 0.799 59.035 58.200 0.060 0.000 0.949 290 S CB 0.082 63.279 63.200 -0.005 0.000 0.766 290 S HN 0.383 nan 8.310 nan 0.000 0.517 291 G N 0.242 109.056 108.800 0.022 0.000 2.939 291 G HA2 0.259 4.220 3.960 0.002 0.000 0.210 291 G HA3 0.259 4.220 3.960 0.002 0.000 0.210 291 G C 0.250 175.143 174.900 -0.011 0.000 1.160 291 G CA 0.036 45.120 45.100 -0.027 0.000 0.770 291 G HN 0.480 nan 8.290 nan 0.000 0.543 292 T N 0.121 114.693 114.554 0.029 0.000 2.867 292 T HA 0.394 4.745 4.350 0.002 0.000 0.282 292 T C 1.305 176.034 174.700 0.049 0.000 1.000 292 T CA -0.310 61.808 62.100 0.030 0.000 1.042 292 T CB 1.972 70.855 68.868 0.026 0.000 0.973 292 T HN -0.048 nan 8.240 nan 0.000 0.465 293 T N 2.827 117.406 114.554 0.042 0.000 2.770 293 T HA 0.020 4.371 4.350 0.002 0.000 0.258 293 T C 1.039 175.770 174.700 0.053 0.000 1.039 293 T CA 0.765 62.900 62.100 0.057 0.000 1.143 293 T CB -0.081 68.814 68.868 0.045 0.000 0.866 293 T HN 0.392 nan 8.240 nan 0.000 0.428 294 N N 1.316 120.031 118.700 0.024 0.000 2.445 294 N HA 0.336 5.077 4.740 0.002 0.000 0.264 294 N C -0.701 174.812 175.510 0.005 0.000 1.227 294 N CA -0.686 52.365 53.050 0.002 0.000 0.963 294 N CB 0.311 38.778 38.487 -0.033 0.000 1.188 294 N HN 0.099 nan 8.380 nan 0.000 0.491 295 L N 1.386 122.604 121.223 -0.009 0.000 2.369 295 L HA 0.225 4.566 4.340 0.002 0.000 0.279 295 L C -0.178 176.674 176.870 -0.030 0.000 1.108 295 L CA 0.249 55.081 54.840 -0.013 0.000 0.852 295 L CB -0.184 41.863 42.059 -0.020 0.000 1.169 295 L HN 0.347 nan 8.230 nan 0.000 0.452 296 R N 6.104 126.587 120.500 -0.028 0.000 2.393 296 R HA 0.690 5.031 4.340 0.002 0.000 0.310 296 R C -1.217 175.071 176.300 -0.020 0.000 0.968 296 R CA -0.761 55.313 56.100 -0.043 0.000 0.867 296 R CB 1.412 31.673 30.300 -0.066 0.000 1.124 296 R HN 0.615 nan 8.270 nan 0.000 0.450 297 L N 3.517 124.748 121.223 0.014 0.000 2.354 297 L HA 0.523 4.864 4.340 0.002 0.000 0.269 297 L C -2.340 174.567 176.870 0.061 0.000 1.005 297 L CA -2.777 52.106 54.840 0.072 0.000 0.819 297 L CB 2.308 44.473 42.059 0.177 0.000 1.311 297 L HN 0.276 nan 8.230 nan 0.000 0.423 298 P HA -0.019 nan 4.420 nan 0.000 0.266 298 P C 0.215 177.602 177.300 0.145 0.000 1.195 298 P CA -0.056 63.092 63.100 0.080 0.000 0.768 298 P CB 0.678 32.454 31.700 0.127 0.000 0.838 299 K N 3.974 124.450 120.400 0.127 0.000 2.059 299 K HA -0.277 4.045 4.320 0.002 0.000 0.212 299 K C 1.788 178.510 176.600 0.203 0.000 1.050 299 K CA 1.988 58.371 56.287 0.159 0.000 0.927 299 K CB -0.161 32.407 32.500 0.112 0.000 0.714 299 K HN 0.272 nan 8.250 nan 0.000 0.447 300 K N 0.209 120.696 120.400 0.145 0.000 2.097 300 K HA -0.112 4.209 4.320 0.002 0.000 0.206 300 K C 1.834 178.503 176.600 0.115 0.000 1.049 300 K CA 1.449 57.798 56.287 0.103 0.000 0.933 300 K CB 0.107 32.639 32.500 0.053 0.000 0.717 300 K HN 0.058 nan 8.250 nan 0.000 0.442 301 V N 1.022 121.029 119.914 0.155 0.000 2.379 301 V HA -0.188 3.933 4.120 0.002 0.000 0.245 301 V C 2.021 178.217 176.094 0.170 0.000 1.044 301 V CA 1.611 64.020 62.300 0.182 0.000 1.036 301 V CB -0.637 31.336 31.823 0.249 0.000 0.664 301 V HN 0.324 nan 8.190 nan 0.000 0.453 302 F N 1.575 121.563 119.950 0.063 0.000 2.095 302 F HA -0.182 4.346 4.527 0.002 0.000 0.298 302 F C 2.490 178.323 175.800 0.055 0.000 1.104 302 F CA 1.983 60.017 58.000 0.057 0.000 1.232 302 F CB -0.213 38.821 39.000 0.056 0.000 0.987 302 F HN 0.116 nan 8.300 nan 0.000 0.475 303 E N 0.709 120.934 120.200 0.042 0.000 2.077 303 E HA -0.195 4.157 4.350 0.002 0.000 0.193 303 E C 2.446 178.960 176.600 -0.144 0.000 0.989 303 E CA 1.251 57.599 56.400 -0.087 0.000 0.800 303 E CB -1.030 28.701 29.700 0.051 0.000 0.746 303 E HN 0.510 nan 8.360 nan 0.000 0.452 304 A N 1.510 124.293 122.820 -0.061 0.000 1.902 304 A HA -0.076 4.246 4.320 0.002 0.000 0.217 304 A C 2.428 179.955 177.584 -0.095 0.000 1.181 304 A CA 2.115 54.119 52.037 -0.056 0.000 0.623 304 A CB -0.575 18.429 19.000 0.007 0.000 0.818 304 A HN 0.270 nan 8.150 nan 0.000 0.443 305 A N -0.594 122.162 122.820 -0.107 0.000 1.873 305 A HA 0.011 4.332 4.320 0.002 0.000 0.215 305 A C 2.220 179.691 177.584 -0.189 0.000 1.186 305 A CA 1.754 53.721 52.037 -0.115 0.000 0.616 305 A CB -0.946 18.003 19.000 -0.085 0.000 0.823 305 A HN 0.393 nan 8.150 nan 0.000 0.442 306 V N 0.511 120.216 119.914 -0.347 0.000 2.407 306 V HA -0.277 3.844 4.120 0.002 0.000 0.248 306 V C 2.543 178.359 176.094 -0.464 0.000 1.055 306 V CA 2.367 64.394 62.300 -0.455 0.000 1.049 306 V CB -0.692 30.740 31.823 -0.651 0.000 0.662 306 V HN 0.727 nan 8.190 nan 0.000 0.455 307 K N -0.064 120.138 120.400 -0.330 0.000 2.063 307 K HA -0.225 4.096 4.320 0.002 0.000 0.208 307 K C 2.442 178.918 176.600 -0.206 0.000 1.048 307 K CA 1.971 58.103 56.287 -0.259 0.000 0.928 307 K CB -0.296 32.104 32.500 -0.166 0.000 0.713 307 K HN 0.399 nan 8.250 nan 0.000 0.442 308 S N 0.252 115.860 115.700 -0.152 0.000 2.387 308 S HA -0.008 4.463 4.470 0.002 0.000 0.226 308 S C 1.874 176.435 174.600 -0.066 0.000 1.026 308 S CA 0.801 58.948 58.200 -0.088 0.000 0.972 308 S CB -0.182 62.986 63.200 -0.053 0.000 0.814 308 S HN 0.357 nan 8.310 nan 0.000 0.477 309 I N 1.087 121.609 120.570 -0.080 0.000 2.315 309 I HA -0.147 4.024 4.170 0.002 0.000 0.248 309 I C 2.511 178.623 176.117 -0.009 0.000 1.117 309 I CA 1.057 62.381 61.300 0.040 0.000 1.404 309 I CB -0.260 37.831 38.000 0.151 0.000 1.071 309 I HN 0.230 nan 8.210 nan 0.000 0.419 310 K N 1.045 121.258 120.400 -0.311 0.000 2.032 310 K HA -0.174 4.147 4.320 0.002 0.000 0.209 310 K C 2.309 178.854 176.600 -0.091 0.000 1.048 310 K CA 1.658 57.775 56.287 -0.284 0.000 0.927 310 K CB -0.303 31.900 32.500 -0.495 0.000 0.712 310 K HN 0.313 nan 8.250 nan 0.000 0.441 311 A N 1.373 124.132 122.820 -0.102 0.000 1.902 311 A HA -0.132 4.189 4.320 0.002 0.000 0.217 311 A C 2.344 179.909 177.584 -0.031 0.000 1.181 311 A CA 1.910 53.909 52.037 -0.063 0.000 0.623 311 A CB -0.693 18.270 19.000 -0.062 0.000 0.818 311 A HN 0.358 nan 8.150 nan 0.000 0.443 312 A N 0.002 122.819 122.820 -0.005 0.000 1.969 312 A HA -0.008 4.313 4.320 0.002 0.000 0.218 312 A C 2.186 179.765 177.584 -0.009 0.000 1.169 312 A CA 1.991 54.037 52.037 0.016 0.000 0.635 312 A CB -0.612 18.429 19.000 0.068 0.000 0.810 312 A HN 1.034 nan 8.150 nan 0.000 0.445 313 S N -0.306 115.389 115.700 -0.008 0.000 2.572 313 S HA 0.077 4.549 4.470 0.002 0.000 0.228 313 S C 1.313 175.861 174.600 -0.086 0.000 0.963 313 S CA 0.588 58.725 58.200 -0.104 0.000 0.939 313 S CB -0.395 62.719 63.200 -0.144 0.000 0.804 313 S HN 0.718 nan 8.310 nan 0.000 0.480 314 S N 0.675 116.339 115.700 -0.061 0.000 2.547 314 S HA -0.098 4.373 4.470 0.002 0.000 0.235 314 S C 1.596 176.134 174.600 -0.103 0.000 0.980 314 S CA 1.150 59.306 58.200 -0.073 0.000 0.941 314 S CB -1.034 62.131 63.200 -0.058 0.000 0.763 314 S HN 0.524 nan 8.310 nan 0.000 0.532 315 T N 1.427 115.917 114.554 -0.107 0.000 2.929 315 T HA 0.008 4.359 4.350 0.002 0.000 0.271 315 T C 0.300 174.919 174.700 -0.134 0.000 1.085 315 T CA 0.844 62.883 62.100 -0.102 0.000 1.125 315 T CB -0.245 68.571 68.868 -0.088 0.000 0.874 315 T HN 0.665 nan 8.240 nan 0.000 0.494 316 E N 0.820 120.892 120.200 -0.212 0.000 2.266 316 E HA 0.413 4.764 4.350 0.002 0.000 0.268 316 E C -1.006 175.218 176.600 -0.626 0.000 0.879 316 E CA -0.972 55.208 56.400 -0.366 0.000 0.762 316 E CB 1.574 31.080 29.700 -0.324 0.000 1.199 316 E HN -0.012 nan 8.360 nan 0.000 0.422 317 K N 2.397 122.432 120.400 -0.609 0.000 2.274 317 K HA 0.475 4.797 4.320 0.002 0.000 0.262 317 K C -0.921 175.336 176.600 -0.572 0.000 0.961 317 K CA -0.413 55.592 56.287 -0.470 0.000 0.833 317 K CB 1.031 33.423 32.500 -0.180 0.000 1.102 317 K HN 0.382 nan 8.250 nan 0.000 0.436 318 F N 2.684 122.723 119.950 0.148 0.000 2.507 318 F HA 0.397 4.925 4.527 0.002 0.000 0.327 318 F C -1.518 174.366 175.800 0.141 0.000 1.068 318 F CA -2.220 55.788 58.000 0.014 0.000 0.965 318 F CB 0.992 39.840 39.000 -0.252 0.000 1.192 318 F HN 0.329 nan 8.300 nan 0.000 0.476 319 P HA 0.030 nan 4.420 nan 0.000 0.269 319 P C -0.029 177.468 177.300 0.329 0.000 1.209 319 P CA -0.038 63.196 63.100 0.223 0.000 0.776 319 P CB 0.908 32.690 31.700 0.137 0.000 0.876 320 D N 2.385 122.973 120.400 0.314 0.000 2.190 320 D HA -0.146 4.496 4.640 0.002 0.000 0.200 320 D C 2.087 178.574 176.300 0.312 0.000 0.992 320 D CA 1.924 56.143 54.000 0.365 0.000 0.854 320 D CB -0.640 40.300 40.800 0.233 0.000 0.936 320 D HN 0.639 nan 8.370 nan 0.000 0.462 321 G N 0.324 109.256 108.800 0.219 0.000 2.450 321 G HA2 -0.279 3.682 3.960 0.002 0.000 0.220 321 G HA3 -0.279 3.682 3.960 0.002 0.000 0.220 321 G C 1.413 176.410 174.900 0.162 0.000 1.130 321 G CA 0.360 45.562 45.100 0.170 0.000 0.760 321 G HN 0.276 nan 8.290 nan 0.000 0.557 322 F N 0.368 120.304 119.950 -0.024 0.000 2.113 322 F HA 0.013 4.541 4.527 0.002 0.000 0.297 322 F C 2.189 177.892 175.800 -0.162 0.000 1.103 322 F CA 0.991 58.873 58.000 -0.196 0.000 1.248 322 F CB -0.388 38.327 39.000 -0.474 0.000 0.999 322 F HN 0.220 nan 8.300 nan 0.000 0.475 323 W N 0.455 121.641 121.300 -0.189 0.000 2.525 323 W HA 0.004 4.665 4.660 0.002 0.000 0.259 323 W C 1.766 178.357 176.519 0.121 0.000 1.253 323 W CA 0.411 57.562 57.345 -0.323 0.000 1.262 323 W CB -0.331 29.052 29.460 -0.128 0.000 1.122 323 W HN 0.009 nan 8.180 nan 0.000 0.607 324 L N 0.074 121.480 121.223 0.304 0.000 2.592 324 L HA 0.294 4.635 4.340 0.002 0.000 0.227 324 L C 1.857 178.831 176.870 0.175 0.000 1.127 324 L CA 0.623 55.631 54.840 0.280 0.000 0.884 324 L CB -0.674 41.511 42.059 0.210 0.000 1.065 324 L HN 0.220 nan 8.230 nan 0.000 0.457 325 G N 0.575 109.448 108.800 0.122 0.000 2.148 325 G HA2 -0.298 3.663 3.960 0.002 0.000 0.254 325 G HA3 -0.298 3.663 3.960 0.002 0.000 0.254 325 G C 0.593 175.536 174.900 0.071 0.000 0.981 325 G CA 0.467 45.615 45.100 0.081 0.000 0.670 325 G HN 0.520 nan 8.290 nan 0.000 0.528 326 E N -0.627 119.622 120.200 0.082 0.000 2.479 326 E HA 0.198 4.549 4.350 0.002 0.000 0.193 326 E C 0.803 177.447 176.600 0.073 0.000 1.049 326 E CA 0.425 56.870 56.400 0.074 0.000 0.870 326 E CB 0.402 30.150 29.700 0.080 0.000 0.944 326 E HN 0.625 nan 8.360 nan 0.000 0.492 327 Q N 0.663 120.516 119.800 0.090 0.000 2.386 327 Q HA 0.288 4.629 4.340 0.002 0.000 0.274 327 Q C -1.454 174.622 176.000 0.126 0.000 1.011 327 Q CA -0.495 55.361 55.803 0.089 0.000 0.867 327 Q CB 1.411 30.203 28.738 0.091 0.000 1.409 327 Q HN 0.051 nan 8.270 nan 0.000 0.395 328 L N 2.127 123.386 121.223 0.061 0.000 2.436 328 L HA 0.477 4.818 4.340 0.002 0.000 0.265 328 L C -0.379 176.442 176.870 -0.082 0.000 1.168 328 L CA -0.624 54.239 54.840 0.039 0.000 0.815 328 L CB 1.133 43.178 42.059 -0.023 0.000 1.109 328 L HN 0.392 nan 8.230 nan 0.000 0.462 329 V N 1.008 120.790 119.914 -0.220 0.000 2.495 329 V HA 0.380 4.501 4.120 0.002 0.000 0.298 329 V C -0.441 175.282 176.094 -0.619 0.000 1.031 329 V CA -0.479 61.440 62.300 -0.635 0.000 0.871 329 V CB 1.751 32.767 31.823 -1.345 0.000 0.988 329 V HN 0.849 nan 8.190 nan 0.000 0.432 330 c N 4.390 122.574 118.600 -0.694 0.000 2.563 330 c HA 0.700 5.271 4.570 0.002 0.000 0.314 330 c C -0.671 173.062 174.090 -0.595 0.000 1.199 330 c CA -1.039 55.019 56.329 -0.452 0.000 1.564 330 c CB 1.463 43.830 42.510 -0.237 0.000 2.173 330 c HN 0.866 nan 8.230 nan 0.000 0.485 331 W N 0.907 122.200 121.300 -0.013 0.000 2.882 331 W HA 0.427 5.088 4.660 0.002 0.000 0.345 331 W C -0.095 176.413 176.519 -0.019 0.000 1.125 331 W CA -0.501 56.834 57.345 -0.017 0.000 1.167 331 W CB 1.076 30.517 29.460 -0.032 0.000 1.431 331 W HN 0.725 nan 8.180 nan 0.000 0.543 332 Q N 1.671 121.599 119.800 0.212 0.000 2.304 332 Q HA 0.243 4.584 4.340 0.002 0.000 0.301 332 Q C 0.319 176.389 176.000 0.117 0.000 1.063 332 Q CA 0.187 56.060 55.803 0.118 0.000 0.947 332 Q CB 0.829 29.621 28.738 0.090 0.000 1.201 332 Q HN 0.457 nan 8.270 nan 0.000 0.389 333 A N 3.348 126.214 122.820 0.076 0.000 2.591 333 A HA 0.293 4.614 4.320 0.002 0.000 0.244 333 A C 1.241 178.866 177.584 0.068 0.000 1.031 333 A CA 0.839 52.917 52.037 0.068 0.000 0.767 333 A CB -0.805 18.220 19.000 0.042 0.000 0.942 333 A HN 1.507 nan 8.150 nan 0.000 0.514 334 G N 1.523 110.371 108.800 0.079 0.000 2.179 334 G HA2 -0.226 3.736 3.960 0.002 0.000 0.260 334 G HA3 -0.226 3.736 3.960 0.002 0.000 0.260 334 G C 0.755 175.675 174.900 0.034 0.000 0.977 334 G CA 1.249 46.391 45.100 0.069 0.000 0.641 334 G HN 2.228 nan 8.290 nan 0.000 0.533 335 T N -2.159 112.398 114.554 0.005 0.000 3.084 335 T HA 0.403 4.755 4.350 0.002 0.000 0.270 335 T C 0.830 175.351 174.700 -0.299 0.000 1.008 335 T CA 0.899 62.957 62.100 -0.069 0.000 0.900 335 T CB 0.384 69.253 68.868 0.002 0.000 1.084 335 T HN 0.386 nan 8.240 nan 0.000 0.538 336 T N 6.042 120.335 114.554 -0.435 0.000 2.800 336 T HA 0.139 4.490 4.350 0.002 0.000 0.283 336 T C -2.182 171.822 174.700 -1.162 0.000 0.999 336 T CA -0.394 61.044 62.100 -1.103 0.000 1.176 336 T CB 0.553 68.604 68.868 -1.363 0.000 0.973 336 T HN 0.259 nan 8.240 nan 0.000 0.519 337 P HA 0.129 nan 4.420 nan 0.000 0.220 337 P C 0.233 177.351 177.300 -0.303 0.000 1.806 337 P CA -0.370 62.388 63.100 -0.571 0.000 0.976 337 P CB -0.321 31.107 31.700 -0.455 0.000 1.952 338 W N 1.340 122.555 121.300 -0.141 0.000 2.325 338 W HA -0.167 4.494 4.660 0.002 0.000 0.299 338 W C 1.810 178.378 176.519 0.081 0.000 1.215 338 W CA 0.864 58.187 57.345 -0.036 0.000 1.244 338 W CB -1.379 28.039 29.460 -0.071 0.000 1.140 338 W HN 0.266 nan 8.180 nan 0.000 0.523 339 N N 0.522 119.355 118.700 0.222 0.000 2.512 339 N HA -0.066 4.675 4.740 0.002 0.000 0.183 339 N C 1.640 177.190 175.510 0.066 0.000 1.073 339 N CA 1.073 54.196 53.050 0.122 0.000 0.911 339 N CB -0.312 38.178 38.487 0.004 0.000 0.964 339 N HN 0.293 nan 8.380 nan 0.000 0.447 340 I N -2.668 117.919 120.570 0.028 0.000 3.419 340 I HA 0.140 4.311 4.170 0.002 0.000 0.286 340 I C -0.471 175.566 176.117 -0.134 0.000 1.268 340 I CA 0.219 61.459 61.300 -0.100 0.000 1.414 340 I CB -0.006 37.858 38.000 -0.227 0.000 1.074 340 I HN -0.214 nan 8.210 nan 0.000 0.457 341 F N 3.711 123.760 119.950 0.164 0.000 2.399 341 F HA 0.566 5.094 4.527 0.002 0.000 0.334 341 F C -2.058 173.901 175.800 0.265 0.000 1.097 341 F CA -2.682 55.482 58.000 0.273 0.000 1.076 341 F CB 0.664 39.843 39.000 0.298 0.000 1.162 341 F HN -0.142 nan 8.300 nan 0.000 0.495 342 P HA 0.217 nan 4.420 nan 0.000 0.276 342 P C -0.863 176.671 177.300 0.390 0.000 1.252 342 P CA -0.342 62.956 63.100 0.330 0.000 0.802 342 P CB 1.472 33.320 31.700 0.246 0.000 1.035 343 V N -0.744 119.326 119.914 0.261 0.000 2.686 343 V HA 0.472 4.593 4.120 0.002 0.000 0.295 343 V C 0.124 176.333 176.094 0.191 0.000 1.057 343 V CA -0.536 61.912 62.300 0.246 0.000 1.012 343 V CB 0.330 32.248 31.823 0.160 0.000 1.006 343 V HN 0.285 nan 8.190 nan 0.000 0.477 344 I N 3.193 123.872 120.570 0.181 0.000 2.378 344 I HA 0.431 4.602 4.170 0.002 0.000 0.291 344 I C 0.030 176.152 176.117 0.009 0.000 0.992 344 I CA -0.130 61.211 61.300 0.068 0.000 1.154 344 I CB 1.942 39.952 38.000 0.017 0.000 1.315 344 I HN 0.698 nan 8.210 nan 0.000 0.448 345 S N 7.203 122.875 115.700 -0.047 0.000 2.456 345 S HA 0.585 5.056 4.470 0.002 0.000 0.316 345 S C -0.367 174.117 174.600 -0.193 0.000 1.089 345 S CA -0.597 57.507 58.200 -0.159 0.000 1.101 345 S CB 1.010 64.091 63.200 -0.197 0.000 0.995 345 S HN 0.349 nan 8.310 nan 0.000 0.468 346 L N 3.927 124.968 121.223 -0.302 0.000 2.272 346 L HA 0.473 4.814 4.340 0.002 0.000 0.289 346 L C -1.190 175.408 176.870 -0.454 0.000 1.032 346 L CA -0.757 53.896 54.840 -0.312 0.000 0.810 346 L CB 0.522 42.389 42.059 -0.320 0.000 1.205 346 L HN 0.601 nan 8.230 nan 0.000 0.422 347 Y N 3.998 124.034 120.300 -0.441 0.000 2.326 347 Y HA 0.456 5.008 4.550 0.002 0.000 0.337 347 Y C 0.139 175.743 175.900 -0.492 0.000 1.023 347 Y CA -0.342 57.472 58.100 -0.477 0.000 1.143 347 Y CB 1.065 39.290 38.460 -0.391 0.000 1.183 347 Y HN 0.370 nan 8.280 nan 0.000 0.485 348 L N 4.372 125.217 121.223 -0.630 0.000 2.325 348 L HA 0.456 4.797 4.340 0.002 0.000 0.278 348 L C 0.186 176.825 176.870 -0.385 0.000 1.023 348 L CA -1.042 53.442 54.840 -0.595 0.000 0.811 348 L CB 1.554 43.052 42.059 -0.935 0.000 1.249 348 L HN 0.635 nan 8.230 nan 0.000 0.431 349 M N 1.721 121.249 119.600 -0.120 0.000 2.261 349 M HA 0.130 4.611 4.480 0.002 0.000 0.350 349 M C 0.580 176.978 176.300 0.163 0.000 1.343 349 M CA 0.394 55.715 55.300 0.036 0.000 1.003 349 M CB 0.563 33.208 32.600 0.074 0.000 1.848 349 M HN 0.707 nan 8.290 nan 0.000 0.456 350 G N 3.339 112.284 108.800 0.241 0.000 2.563 350 G HA2 0.198 4.159 3.960 0.002 0.000 0.283 350 G HA3 0.198 4.159 3.960 0.002 0.000 0.283 350 G C 0.029 175.093 174.900 0.273 0.000 1.309 350 G CA -0.479 44.847 45.100 0.377 0.000 1.022 350 G HN 0.886 nan 8.290 nan 0.000 0.501 351 E N -1.484 118.873 120.200 0.261 0.000 2.481 351 E HA 0.075 4.426 4.350 0.002 0.000 0.195 351 E C 0.103 176.781 176.600 0.129 0.000 1.047 351 E CA 0.141 56.644 56.400 0.171 0.000 0.867 351 E CB 0.534 30.315 29.700 0.136 0.000 0.858 351 E HN 0.055 nan 8.360 nan 0.000 0.513 352 V N 1.331 121.333 119.914 0.146 0.000 2.628 352 V HA 0.111 4.232 4.120 0.002 0.000 0.306 352 V C 0.277 176.437 176.094 0.109 0.000 1.045 352 V CA -0.834 61.534 62.300 0.113 0.000 0.905 352 V CB 1.958 33.847 31.823 0.111 0.000 0.997 352 V HN -0.006 nan 8.190 nan 0.000 0.436 353 T N 5.015 119.618 114.554 0.083 0.000 2.849 353 T HA 0.001 4.352 4.350 0.002 0.000 0.289 353 T C 0.780 175.527 174.700 0.079 0.000 1.010 353 T CA 0.586 62.730 62.100 0.073 0.000 1.161 353 T CB -0.081 68.820 68.868 0.054 0.000 0.989 353 T HN 0.848 nan 8.240 nan 0.000 0.523 354 Q N -0.565 119.281 119.800 0.078 0.000 2.362 354 Q HA -0.210 4.131 4.340 0.002 0.000 0.220 354 Q C -0.019 176.041 176.000 0.099 0.000 0.713 354 Q CA 1.223 57.071 55.803 0.075 0.000 1.345 354 Q CB -1.260 27.513 28.738 0.059 0.000 1.570 354 Q HN 0.788 nan 8.270 nan 0.000 0.701 355 Q N 0.733 120.610 119.800 0.128 0.000 2.235 355 Q HA 0.614 4.955 4.340 0.002 0.000 0.256 355 Q C 0.181 176.304 176.000 0.204 0.000 0.951 355 Q CA 0.084 55.990 55.803 0.172 0.000 0.890 355 Q CB 1.937 30.792 28.738 0.195 0.000 1.279 355 Q HN 0.310 nan 8.270 nan 0.000 0.444 356 S N 0.701 116.547 115.700 0.244 0.000 2.685 356 S HA 0.824 5.295 4.470 0.002 0.000 0.282 356 S C -1.013 173.767 174.600 0.300 0.000 1.159 356 S CA -0.873 57.464 58.200 0.228 0.000 0.833 356 S CB 1.104 64.392 63.200 0.147 0.000 1.151 356 S HN 0.561 nan 8.310 nan 0.000 0.485 357 F N -1.038 118.909 119.950 -0.005 0.000 2.640 357 F HA 0.897 5.426 4.527 0.002 0.000 0.324 357 F C -0.511 175.085 175.800 -0.340 0.000 1.077 357 F CA -1.339 56.513 58.000 -0.247 0.000 0.965 357 F CB 1.444 40.023 39.000 -0.702 0.000 1.351 357 F HN 0.931 nan 8.300 nan 0.000 0.487 358 R N 1.454 121.715 120.500 -0.398 0.000 2.740 358 R HA 0.816 5.157 4.340 0.002 0.000 0.282 358 R C -1.894 174.118 176.300 -0.478 0.000 0.969 358 R CA -0.810 54.817 56.100 -0.789 0.000 0.918 358 R CB 2.126 31.570 30.300 -1.427 0.000 1.175 358 R HN 0.849 nan 8.270 nan 0.000 0.464 359 I N 2.056 122.293 120.570 -0.556 0.000 2.362 359 I HA 0.261 4.432 4.170 0.002 0.000 0.289 359 I C -0.482 175.468 176.117 -0.278 0.000 0.994 359 I CA -0.682 60.331 61.300 -0.477 0.000 1.158 359 I CB 2.381 39.906 38.000 -0.792 0.000 1.315 359 I HN 0.656 nan 8.210 nan 0.000 0.451 360 T N 7.326 121.857 114.554 -0.039 0.000 2.797 360 T HA 0.651 5.002 4.350 0.002 0.000 0.279 360 T C -0.271 174.568 174.700 0.231 0.000 0.991 360 T CA -0.395 61.733 62.100 0.048 0.000 0.979 360 T CB 1.136 70.025 68.868 0.035 0.000 0.943 360 T HN 0.473 nan 8.240 nan 0.000 0.444 361 I N 0.863 121.553 120.570 0.202 0.000 2.646 361 I HA 0.693 4.864 4.170 0.002 0.000 0.299 361 I C -0.874 175.377 176.117 0.223 0.000 1.036 361 I CA -1.340 60.104 61.300 0.241 0.000 1.074 361 I CB 1.409 39.579 38.000 0.283 0.000 1.258 361 I HN 0.396 nan 8.210 nan 0.000 0.430 362 L N 4.051 125.345 121.223 0.119 0.000 2.400 362 L HA 0.518 4.859 4.340 0.002 0.000 0.264 362 L C -1.433 175.336 176.870 -0.168 0.000 1.061 362 L CA -1.801 53.062 54.840 0.038 0.000 0.799 362 L CB 0.980 43.005 42.059 -0.058 0.000 1.240 362 L HN 0.442 nan 8.230 nan 0.000 0.461 363 P HA -0.166 nan 4.420 nan 0.000 0.219 363 P C 0.970 177.939 177.300 -0.551 0.000 1.146 363 P CA 1.173 63.716 63.100 -0.928 0.000 0.808 363 P CB 0.277 31.777 31.700 -0.333 0.000 0.779 364 Q N -0.362 119.135 119.800 -0.505 0.000 2.291 364 Q HA -0.144 4.197 4.340 0.002 0.000 0.206 364 Q C 2.351 178.198 176.000 -0.254 0.000 0.976 364 Q CA 1.444 56.887 55.803 -0.600 0.000 0.875 364 Q CB -0.482 27.774 28.738 -0.802 0.000 0.927 364 Q HN 0.468 nan 8.270 nan 0.000 0.450 365 Q N -1.407 118.279 119.800 -0.189 0.000 2.200 365 Q HA -0.060 4.281 4.340 0.002 0.000 0.197 365 Q C 1.227 177.262 176.000 0.057 0.000 0.953 365 Q CA 1.003 56.789 55.803 -0.028 0.000 0.851 365 Q CB 0.135 28.901 28.738 0.047 0.000 0.938 365 Q HN 0.661 nan 8.270 nan 0.000 0.488 366 Y N -1.102 119.231 120.300 0.055 0.000 2.466 366 Y HA 0.359 4.910 4.550 0.002 0.000 0.272 366 Y C 0.085 176.024 175.900 0.065 0.000 1.169 366 Y CA -0.236 57.884 58.100 0.033 0.000 1.285 366 Y CB -0.025 38.448 38.460 0.022 0.000 1.078 366 Y HN -0.168 nan 8.280 nan 0.000 0.523 367 L N 3.270 124.496 121.223 0.004 0.000 2.272 367 L HA 0.432 4.773 4.340 0.002 0.000 0.284 367 L C 0.078 177.102 176.870 0.257 0.000 1.045 367 L CA -0.549 54.364 54.840 0.121 0.000 0.842 367 L CB 1.012 42.971 42.059 -0.166 0.000 1.224 367 L HN 0.109 nan 8.230 nan 0.000 0.430 368 R N 4.989 125.657 120.500 0.281 0.000 2.265 368 R HA 0.360 4.701 4.340 0.002 0.000 0.314 368 R C -2.433 174.047 176.300 0.301 0.000 1.053 368 R CA -1.500 54.749 56.100 0.249 0.000 0.931 368 R CB 1.042 31.432 30.300 0.149 0.000 1.024 368 R HN 0.199 nan 8.270 nan 0.000 0.457 369 P HA -0.001 nan 4.420 nan 0.000 0.271 369 P C -1.092 176.192 177.300 -0.027 0.000 1.216 369 P CA -0.157 62.956 63.100 0.022 0.000 0.771 369 P CB 0.952 32.679 31.700 0.044 0.000 0.864 370 V N 4.145 123.994 119.914 -0.108 0.000 2.313 370 V HA 0.179 4.300 4.120 0.002 0.000 0.278 370 V C 0.339 176.379 176.094 -0.091 0.000 1.017 370 V CA -0.513 61.746 62.300 -0.068 0.000 0.823 370 V CB 0.776 32.572 31.823 -0.046 0.000 1.010 370 V HN 0.425 nan 8.190 nan 0.000 0.443 371 E N 3.448 123.609 120.200 -0.065 0.000 2.290 371 E HA 0.447 4.798 4.350 0.002 0.000 0.277 371 E C -0.419 176.149 176.600 -0.054 0.000 1.035 371 E CA 0.251 56.614 56.400 -0.061 0.000 0.873 371 E CB 0.604 30.277 29.700 -0.044 0.000 1.029 371 E HN 0.653 nan 8.360 nan 0.000 0.419 372 D N 2.527 122.895 120.400 -0.054 0.000 2.548 372 D HA 0.048 4.689 4.640 0.002 0.000 0.214 372 D C 0.305 176.581 176.300 -0.041 0.000 1.345 372 D CA -0.383 53.590 54.000 -0.046 0.000 0.945 372 D CB 0.856 41.627 40.800 -0.048 0.000 1.499 372 D HN 0.178 nan 8.370 nan 0.000 0.579 373 V N 3.108 123.003 119.914 -0.033 0.000 2.380 373 V HA -0.257 3.865 4.120 0.002 0.000 0.251 373 V C 2.560 178.638 176.094 -0.026 0.000 1.063 373 V CA 2.508 64.792 62.300 -0.027 0.000 1.055 373 V CB -0.762 31.048 31.823 -0.022 0.000 0.657 373 V HN 0.701 nan 8.190 nan 0.000 0.455 374 A N 0.475 123.279 122.820 -0.027 0.000 1.972 374 A HA -0.193 4.128 4.320 0.002 0.000 0.219 374 A C 2.277 179.844 177.584 -0.029 0.000 1.169 374 A CA 2.244 54.266 52.037 -0.025 0.000 0.635 374 A CB -0.676 18.309 19.000 -0.024 0.000 0.810 374 A HN 0.665 nan 8.150 nan 0.000 0.446 375 T N -2.597 111.935 114.554 -0.037 0.000 3.105 375 T HA 0.123 4.474 4.350 0.002 0.000 0.253 375 T C 1.269 175.944 174.700 -0.042 0.000 1.047 375 T CA 0.780 62.854 62.100 -0.043 0.000 0.944 375 T CB -0.342 68.491 68.868 -0.058 0.000 1.016 375 T HN 0.527 nan 8.240 nan 0.000 0.544 376 S N 1.328 117.007 115.700 -0.034 0.000 2.607 376 S HA -0.109 4.362 4.470 0.002 0.000 0.224 376 S C 1.906 176.496 174.600 -0.017 0.000 0.969 376 S CA 0.281 58.464 58.200 -0.029 0.000 0.927 376 S CB -0.497 62.688 63.200 -0.025 0.000 0.772 376 S HN 0.826 nan 8.310 nan 0.000 0.533 377 Q N 0.496 120.288 119.800 -0.014 0.000 2.297 377 Q HA 0.058 4.399 4.340 0.002 0.000 0.204 377 Q C -0.298 175.704 176.000 0.004 0.000 0.962 377 Q CA 0.915 56.715 55.803 -0.004 0.000 0.879 377 Q CB -0.146 28.589 28.738 -0.005 0.000 0.947 377 Q HN 0.401 nan 8.270 nan 0.000 0.462 378 D N 0.478 120.874 120.400 -0.008 0.000 2.384 378 D HA 0.315 4.956 4.640 0.002 0.000 0.250 378 D C -1.151 175.142 176.300 -0.012 0.000 1.029 378 D CA -0.624 53.378 54.000 0.004 0.000 0.990 378 D CB 1.241 42.028 40.800 -0.022 0.000 1.175 378 D HN 0.028 nan 8.370 nan 0.000 0.532 379 D N 0.184 120.598 120.400 0.023 0.000 2.256 379 D HA 0.348 4.989 4.640 0.002 0.000 0.240 379 D C -0.553 175.638 176.300 -0.182 0.000 1.062 379 D CA -0.116 53.835 54.000 -0.081 0.000 0.832 379 D CB 1.008 41.837 40.800 0.048 0.000 1.135 379 D HN 0.166 nan 8.370 nan 0.000 0.484 380 c N 2.470 120.819 118.600 -0.418 0.000 2.529 380 c HA 0.652 5.223 4.570 0.002 0.000 0.329 380 c C -0.758 172.989 174.090 -0.572 0.000 1.194 380 c CA -0.714 55.410 56.329 -0.342 0.000 1.779 380 c CB 0.303 42.699 42.510 -0.189 0.000 2.322 380 c HN 0.537 nan 8.230 nan 0.000 0.500 381 Y N 0.059 120.363 120.300 0.006 0.000 2.562 381 Y HA 0.507 5.058 4.550 0.002 0.000 0.345 381 Y C 0.075 176.046 175.900 0.117 0.000 1.045 381 Y CA -0.872 57.274 58.100 0.077 0.000 1.028 381 Y CB 1.247 39.779 38.460 0.120 0.000 1.297 381 Y HN 0.430 nan 8.280 nan 0.000 0.463 382 K N 1.539 122.111 120.400 0.287 0.000 2.138 382 K HA 0.345 4.666 4.320 0.002 0.000 0.263 382 K C -1.286 175.476 176.600 0.270 0.000 0.965 382 K CA -0.916 55.516 56.287 0.241 0.000 0.868 382 K CB 1.467 34.048 32.500 0.134 0.000 1.083 382 K HN 0.549 nan 8.250 nan 0.000 0.443 383 F N 2.068 121.966 119.950 -0.086 0.000 2.502 383 F HA 0.139 4.668 4.527 0.002 0.000 0.371 383 F C 0.455 176.252 175.800 -0.004 0.000 1.083 383 F CA -0.513 57.375 58.000 -0.186 0.000 1.174 383 F CB 0.469 39.018 39.000 -0.753 0.000 1.096 383 F HN 0.597 nan 8.300 nan 0.000 0.545 384 A N 7.729 130.434 122.820 -0.192 0.000 2.577 384 A HA 0.402 4.723 4.320 0.002 0.000 0.280 384 A C 0.089 177.503 177.584 -0.284 0.000 1.331 384 A CA -0.233 51.716 52.037 -0.146 0.000 0.935 384 A CB -1.001 18.006 19.000 0.012 0.000 1.082 384 A HN 0.617 nan 8.150 nan 0.000 0.525 385 I N 1.242 121.397 120.570 -0.691 0.000 2.406 385 I HA 0.426 4.597 4.170 0.002 0.000 0.290 385 I C 0.091 176.120 176.117 -0.147 0.000 0.999 385 I CA -0.300 60.729 61.300 -0.452 0.000 1.124 385 I CB 2.155 39.791 38.000 -0.606 0.000 1.289 385 I HN 0.310 nan 8.210 nan 0.000 0.441 386 S N 4.304 119.983 115.700 -0.034 0.000 2.671 386 S HA 0.556 5.028 4.470 0.002 0.000 0.277 386 S C -0.977 173.351 174.600 -0.452 0.000 1.165 386 S CA -1.018 57.056 58.200 -0.211 0.000 0.822 386 S CB 1.787 64.890 63.200 -0.161 0.000 1.150 386 S HN 0.635 nan 8.310 nan 0.000 0.479 387 Q N 0.154 119.481 119.800 -0.789 0.000 2.221 387 Q HA 0.776 5.117 4.340 0.002 0.000 0.242 387 Q C -0.575 175.266 176.000 -0.265 0.000 0.940 387 Q CA -0.663 54.779 55.803 -0.602 0.000 0.896 387 Q CB 1.418 29.724 28.738 -0.720 0.000 1.226 387 Q HN 0.660 nan 8.270 nan 0.000 0.463 388 S N -0.043 115.559 115.700 -0.163 0.000 2.546 388 S HA 0.364 4.835 4.470 0.002 0.000 0.274 388 S C -0.392 174.145 174.600 -0.105 0.000 1.121 388 S CA -0.197 57.930 58.200 -0.123 0.000 0.887 388 S CB 1.712 64.841 63.200 -0.118 0.000 1.094 388 S HN 0.779 nan 8.310 nan 0.000 0.474 389 S N 1.149 116.785 115.700 -0.107 0.000 2.554 389 S HA 0.151 4.622 4.470 0.002 0.000 0.226 389 S C 0.746 175.223 174.600 -0.204 0.000 0.980 389 S CA 0.434 58.569 58.200 -0.107 0.000 0.939 389 S CB -0.191 62.981 63.200 -0.048 0.000 0.832 389 S HN 0.928 nan 8.310 nan 0.000 0.486 390 T N -1.742 112.681 114.554 -0.218 0.000 3.296 390 T HA 0.626 4.977 4.350 0.002 0.000 0.285 390 T C 0.829 175.343 174.700 -0.309 0.000 1.014 390 T CA 0.020 61.965 62.100 -0.257 0.000 0.920 390 T CB 0.001 68.763 68.868 -0.175 0.000 1.143 390 T HN 1.248 nan 8.240 nan 0.000 0.522 391 G N 1.090 109.685 108.800 -0.342 0.000 2.655 391 G HA2 -0.036 3.926 3.960 0.002 0.000 0.680 391 G HA3 -0.036 3.926 3.960 0.002 0.000 0.680 391 G C -0.454 174.344 174.900 -0.170 0.000 1.302 391 G CA -0.695 44.236 45.100 -0.280 0.000 0.872 391 G HN 0.474 nan 8.290 nan 0.000 0.540 392 T N 0.104 114.594 114.554 -0.108 0.000 2.901 392 T HA 0.466 4.817 4.350 0.002 0.000 0.301 392 T C 0.453 175.100 174.700 -0.089 0.000 1.012 392 T CA 0.198 62.260 62.100 -0.063 0.000 1.135 392 T CB 1.258 70.116 68.868 -0.017 0.000 0.936 392 T HN 1.130 nan 8.240 nan 0.000 0.539 393 V N 5.209 125.081 119.914 -0.069 0.000 2.376 393 V HA 0.309 4.430 4.120 0.002 0.000 0.287 393 V C 0.048 176.134 176.094 -0.012 0.000 1.015 393 V CA -0.699 61.567 62.300 -0.056 0.000 0.834 393 V CB 1.307 33.091 31.823 -0.064 0.000 1.001 393 V HN 0.898 nan 8.190 nan 0.000 0.428 394 M N 4.663 124.272 119.600 0.015 0.000 2.497 394 M HA 0.374 4.856 4.480 0.002 0.000 0.336 394 M C 0.974 177.322 176.300 0.080 0.000 1.378 394 M CA 0.211 55.538 55.300 0.045 0.000 1.375 394 M CB 0.462 33.096 32.600 0.057 0.000 1.337 394 M HN 0.797 nan 8.290 nan 0.000 0.461 395 G N 1.027 109.869 108.800 0.069 0.000 2.510 395 G HA2 0.500 4.461 3.960 0.002 0.000 0.280 395 G HA3 0.500 4.461 3.960 0.002 0.000 0.280 395 G C 0.850 175.820 174.900 0.116 0.000 1.386 395 G CA -0.070 45.080 45.100 0.083 0.000 1.047 395 G HN 0.722 nan 8.290 nan 0.000 0.527 396 A N -1.385 121.511 122.820 0.126 0.000 1.978 396 A HA -0.012 4.310 4.320 0.002 0.000 0.220 396 A C 2.491 180.175 177.584 0.167 0.000 1.170 396 A CA 1.886 54.022 52.037 0.165 0.000 0.636 396 A CB -0.675 18.472 19.000 0.246 0.000 0.810 396 A HN 0.500 nan 8.150 nan 0.000 0.448 397 V N 0.364 120.363 119.914 0.143 0.000 2.469 397 V HA -0.234 3.887 4.120 0.002 0.000 0.251 397 V C 2.292 178.482 176.094 0.160 0.000 1.064 397 V CA 1.690 64.072 62.300 0.137 0.000 1.066 397 V CB -0.531 31.359 31.823 0.112 0.000 0.667 397 V HN 0.534 nan 8.190 nan 0.000 0.461 398 I N -1.050 119.623 120.570 0.172 0.000 2.480 398 I HA -0.088 4.083 4.170 0.002 0.000 0.251 398 I C 2.271 178.603 176.117 0.358 0.000 1.124 398 I CA 1.498 62.934 61.300 0.228 0.000 1.444 398 I CB -0.884 37.204 38.000 0.148 0.000 1.098 398 I HN 0.302 nan 8.210 nan 0.000 0.428 399 M N 0.168 119.938 119.600 0.283 0.000 2.319 399 M HA -0.087 4.394 4.480 0.002 0.000 0.265 399 M C 0.510 176.968 176.300 0.263 0.000 1.068 399 M CA 0.754 56.242 55.300 0.313 0.000 1.118 399 M CB -0.331 32.374 32.600 0.175 0.000 1.395 399 M HN 0.111 nan 8.290 nan 0.000 0.435 400 E N 0.512 120.805 120.200 0.155 0.000 2.465 400 E HA 0.073 4.425 4.350 0.002 0.000 0.260 400 E C 1.003 177.559 176.600 -0.075 0.000 0.980 400 E CA 0.565 56.996 56.400 0.052 0.000 0.927 400 E CB 0.199 29.944 29.700 0.075 0.000 0.934 400 E HN 0.519 nan 8.360 nan 0.000 0.459 401 G N 2.850 111.584 108.800 -0.111 0.000 2.179 401 G HA2 -0.302 3.659 3.960 0.002 0.000 0.260 401 G HA3 -0.302 3.659 3.960 0.002 0.000 0.260 401 G C -0.105 174.554 174.900 -0.402 0.000 0.977 401 G CA -0.103 44.843 45.100 -0.257 0.000 0.641 401 G HN 0.448 nan 8.290 nan 0.000 0.533 402 F N -0.894 119.132 119.950 0.127 0.000 2.538 402 F HA 0.668 5.196 4.527 0.002 0.000 0.325 402 F C 0.091 175.974 175.800 0.138 0.000 1.066 402 F CA -1.563 56.527 58.000 0.150 0.000 0.946 402 F CB 1.337 40.459 39.000 0.203 0.000 1.199 402 F HN 0.009 nan 8.300 nan 0.000 0.473 403 Y N 2.514 122.913 120.300 0.164 0.000 2.367 403 Y HA 0.592 5.143 4.550 0.001 0.000 0.342 403 Y C -0.941 174.845 175.900 -0.190 0.000 0.979 403 Y CA -1.200 56.891 58.100 -0.016 0.000 1.161 403 Y CB 0.786 39.225 38.460 -0.034 0.000 1.155 403 Y HN 0.271 nan 8.280 nan 0.000 0.503 404 V N 7.486 127.050 119.914 -0.582 0.000 2.378 404 V HA 0.346 4.467 4.120 0.002 0.000 0.288 404 V C -0.673 174.851 176.094 -0.950 0.000 1.016 404 V CA -0.999 60.784 62.300 -0.860 0.000 0.840 404 V CB 1.318 32.704 31.823 -0.729 0.000 0.994 404 V HN 0.535 nan 8.190 nan 0.000 0.431 405 V N 5.721 125.033 119.914 -1.005 0.000 2.350 405 V HA 0.407 4.528 4.120 0.002 0.000 0.276 405 V C -0.357 175.256 176.094 -0.802 0.000 1.028 405 V CA -0.283 61.563 62.300 -0.756 0.000 0.860 405 V CB 1.017 32.523 31.823 -0.528 0.000 0.990 405 V HN 0.709 nan 8.190 nan 0.000 0.453 406 F N 3.019 122.475 119.950 -0.824 0.000 2.451 406 F HA 0.273 4.802 4.527 0.002 0.000 0.356 406 F C 0.808 176.255 175.800 -0.589 0.000 1.178 406 F CA -0.392 57.059 58.000 -0.915 0.000 1.210 406 F CB 0.459 38.380 39.000 -1.800 0.000 1.504 406 F HN 0.428 nan 8.300 nan 0.000 0.598 407 D N 3.137 123.427 120.400 -0.184 0.000 2.558 407 D HA 0.115 4.756 4.640 0.002 0.000 0.221 407 D C 1.389 177.721 176.300 0.052 0.000 1.143 407 D CA 0.049 54.018 54.000 -0.052 0.000 1.010 407 D CB 0.255 41.037 40.800 -0.029 0.000 1.068 407 D HN 0.437 nan 8.370 nan 0.000 0.511 408 R N 1.552 122.119 120.500 0.111 0.000 2.096 408 R HA -0.100 4.241 4.340 0.002 0.000 0.235 408 R C 2.129 178.550 176.300 0.201 0.000 1.127 408 R CA 1.423 57.681 56.100 0.263 0.000 0.968 408 R CB -0.068 30.432 30.300 0.333 0.000 0.861 408 R HN 0.358 nan 8.270 nan 0.000 0.440 409 A N 1.151 124.058 122.820 0.144 0.000 1.940 409 A HA -0.161 4.160 4.320 0.002 0.000 0.219 409 A C 1.729 179.349 177.584 0.059 0.000 1.176 409 A CA 1.360 53.459 52.037 0.102 0.000 0.631 409 A CB -0.198 18.849 19.000 0.079 0.000 0.814 409 A HN 0.225 nan 8.150 nan 0.000 0.446 410 R N -1.398 119.120 120.500 0.030 0.000 2.546 410 R HA 0.190 4.531 4.340 0.002 0.000 0.320 410 R C -0.506 175.802 176.300 0.013 0.000 1.021 410 R CA -0.096 55.997 56.100 -0.011 0.000 1.088 410 R CB 0.203 30.448 30.300 -0.092 0.000 1.278 410 R HN 0.425 nan 8.270 nan 0.000 0.557 411 K N 1.695 122.139 120.400 0.074 0.000 3.148 411 K HA -0.240 4.081 4.320 0.002 0.000 0.267 411 K C -0.602 176.064 176.600 0.109 0.000 0.996 411 K CA 1.020 57.373 56.287 0.110 0.000 0.737 411 K CB -1.142 31.400 32.500 0.069 0.000 1.308 411 K HN 0.474 nan 8.250 nan 0.000 0.470 412 R N -0.740 119.821 120.500 0.102 0.000 2.739 412 R HA 0.682 5.023 4.340 0.002 0.000 0.271 412 R C -0.912 175.452 176.300 0.108 0.000 1.010 412 R CA -1.136 55.039 56.100 0.125 0.000 0.897 412 R CB 1.356 31.701 30.300 0.075 0.000 1.236 412 R HN 0.047 nan 8.270 nan 0.000 0.466 413 I N 1.135 121.772 120.570 0.112 0.000 2.406 413 I HA 0.436 4.607 4.170 0.002 0.000 0.290 413 I C 0.093 176.132 176.117 -0.130 0.000 0.999 413 I CA -0.921 60.280 61.300 -0.166 0.000 1.124 413 I CB 2.233 40.056 38.000 -0.296 0.000 1.289 413 I HN 0.869 nan 8.210 nan 0.000 0.441 414 G N 5.401 113.919 108.800 -0.470 0.000 2.371 414 G HA2 0.700 4.662 3.960 0.002 0.000 0.326 414 G HA3 0.700 4.662 3.960 0.002 0.000 0.326 414 G C -1.286 173.124 174.900 -0.818 0.000 1.127 414 G CA -0.224 44.384 45.100 -0.819 0.000 0.885 414 G HN 0.335 nan 8.290 nan 0.000 0.477 415 F N 0.657 120.314 119.950 -0.489 0.000 2.520 415 F HA 0.728 5.256 4.527 0.003 0.000 0.322 415 F C 0.441 176.104 175.800 -0.229 0.000 1.103 415 F CA -0.481 57.340 58.000 -0.298 0.000 0.926 415 F CB 2.704 41.606 39.000 -0.163 0.000 1.154 415 F HN 0.712 nan 8.300 nan 0.000 0.453 416 A N 1.626 124.486 122.820 0.066 0.000 2.556 416 A HA 0.770 5.091 4.320 0.002 0.000 0.294 416 A C -1.422 176.377 177.584 0.359 0.000 1.091 416 A CA -0.842 51.277 52.037 0.138 0.000 0.704 416 A CB 1.155 20.087 19.000 -0.114 0.000 1.300 416 A HN 0.441 nan 8.150 nan 0.000 0.406 417 V N 1.731 121.843 119.914 0.331 0.000 2.585 417 V HA 0.309 4.430 4.120 0.002 0.000 0.296 417 V C 1.137 177.345 176.094 0.190 0.000 1.035 417 V CA 0.509 62.965 62.300 0.259 0.000 1.084 417 V CB 1.034 32.905 31.823 0.080 0.000 0.953 417 V HN 0.944 nan 8.190 nan 0.000 0.483 418 S N 4.122 119.910 115.700 0.146 0.000 2.632 418 S HA 0.495 4.966 4.470 0.002 0.000 0.271 418 S C 1.375 176.041 174.600 0.110 0.000 1.260 418 S CA -0.089 58.196 58.200 0.142 0.000 1.010 418 S CB 1.558 64.834 63.200 0.126 0.000 0.965 418 S HN 0.989 nan 8.310 nan 0.000 0.534 419 A N 1.795 124.657 122.820 0.071 0.000 2.076 419 A HA -0.064 4.258 4.320 0.002 0.000 0.220 419 A C 1.726 179.403 177.584 0.156 0.000 1.160 419 A CA 1.445 53.531 52.037 0.082 0.000 0.653 419 A CB -1.332 17.671 19.000 0.004 0.000 0.801 419 A HN 1.309 nan 8.150 nan 0.000 0.455 420 c N 0.117 118.786 118.600 0.115 0.000 2.352 420 c HA 0.490 5.061 4.570 0.002 0.000 0.321 420 c C 0.599 174.710 174.090 0.036 0.000 1.407 420 c CA -0.861 55.502 56.329 0.057 0.000 1.783 420 c CB -2.185 40.334 42.510 0.015 0.000 2.698 420 c HN 0.604 nan 8.230 nan 0.000 0.555 421 H N 0.379 119.427 119.070 -0.036 0.000 2.790 421 H HA 0.366 4.923 4.556 0.002 0.000 0.358 421 H C 0.870 176.213 175.328 0.025 0.000 1.103 421 H CA 0.549 56.558 56.048 -0.065 0.000 1.426 421 H CB 0.807 30.532 29.762 -0.061 0.000 1.424 421 H HN 0.351 nan 8.280 nan 0.000 0.599 422 V N 0.878 120.713 119.914 -0.131 0.000 2.325 422 V HA 0.025 4.146 4.120 0.002 0.000 0.229 422 V C 1.049 176.955 176.094 -0.312 0.000 1.062 422 V CA 1.014 63.169 62.300 -0.242 0.000 1.039 422 V CB -1.165 30.512 31.823 -0.243 0.000 0.667 422 V HN 1.303 nan 8.190 nan 0.000 0.474 423 H N 2.362 121.291 119.070 -0.235 0.000 3.710 423 H HA -0.165 4.392 4.556 0.002 0.000 0.259 423 H C -0.855 174.351 175.328 -0.202 0.000 0.668 423 H CA 0.632 56.581 56.048 -0.167 0.000 0.867 423 H CB -1.536 28.197 29.762 -0.048 0.000 1.062 423 H HN 0.807 nan 8.280 nan 0.000 0.519 424 D N 0.699 121.001 120.400 -0.162 0.000 2.726 424 D HA 0.191 4.833 4.640 0.002 0.000 0.241 424 D C 1.343 177.606 176.300 -0.062 0.000 1.150 424 D CA 0.011 53.883 54.000 -0.214 0.000 1.089 424 D CB -0.116 40.602 40.800 -0.136 0.000 1.260 424 D HN 0.712 nan 8.370 nan 0.000 0.637 425 E N -0.508 119.569 120.200 -0.204 0.000 2.502 425 E HA 0.008 4.359 4.350 0.002 0.000 0.194 425 E C 0.655 176.998 176.600 -0.428 0.000 1.062 425 E CA 0.484 56.686 56.400 -0.330 0.000 0.867 425 E CB -0.295 29.098 29.700 -0.512 0.000 0.888 425 E HN 0.516 nan 8.360 nan 0.000 0.510 426 F N 0.697 120.682 119.950 0.059 0.000 2.592 426 F HA 0.348 4.876 4.527 0.002 0.000 0.280 426 F C 1.401 177.240 175.800 0.064 0.000 1.083 426 F CA -0.287 57.747 58.000 0.057 0.000 1.365 426 F CB 0.576 39.607 39.000 0.052 0.000 1.100 426 F HN -0.235 nan 8.300 nan 0.000 0.633 427 R N -0.459 120.187 120.500 0.244 0.000 2.837 427 R HA 0.669 5.010 4.340 0.002 0.000 0.271 427 R C -1.179 175.216 176.300 0.159 0.000 0.993 427 R CA -0.637 55.568 56.100 0.175 0.000 0.931 427 R CB 2.166 32.562 30.300 0.160 0.000 1.206 427 R HN -0.180 nan 8.270 nan 0.000 0.474 428 T N 0.446 115.074 114.554 0.125 0.000 2.933 428 T HA 0.460 4.811 4.350 0.002 0.000 0.305 428 T C -0.651 174.112 174.700 0.106 0.000 1.092 428 T CA -0.717 61.458 62.100 0.124 0.000 1.008 428 T CB 1.950 70.829 68.868 0.018 0.000 1.102 428 T HN 0.706 nan 8.240 nan 0.000 0.469 429 A N 1.707 124.589 122.820 0.105 0.000 2.483 429 A HA 0.736 5.058 4.320 0.002 0.000 0.238 429 A C 0.322 177.998 177.584 0.154 0.000 1.070 429 A CA -0.100 52.000 52.037 0.105 0.000 0.770 429 A CB -0.180 18.777 19.000 -0.072 0.000 1.008 429 A HN 1.278 nan 8.150 nan 0.000 0.497 430 A N 0.942 123.921 122.820 0.266 0.000 2.587 430 A HA 0.661 4.983 4.320 0.002 0.000 0.293 430 A C -1.215 176.508 177.584 0.232 0.000 1.087 430 A CA -0.428 51.736 52.037 0.213 0.000 0.692 430 A CB 1.456 20.518 19.000 0.104 0.000 1.291 430 A HN 1.389 nan 8.150 nan 0.000 0.407 431 V N 2.292 122.306 119.914 0.166 0.000 2.443 431 V HA 0.627 4.748 4.120 0.002 0.000 0.293 431 V C -0.509 175.568 176.094 -0.030 0.000 1.021 431 V CA -0.334 61.998 62.300 0.053 0.000 0.848 431 V CB 1.149 33.057 31.823 0.141 0.000 0.998 431 V HN 1.029 nan 8.190 nan 0.000 0.424 432 E N 3.586 123.665 120.200 -0.202 0.000 2.390 432 E HA 0.887 5.238 4.350 0.002 0.000 0.277 432 E C -0.414 175.842 176.600 -0.573 0.000 0.939 432 E CA -0.858 55.373 56.400 -0.281 0.000 0.769 432 E CB 3.031 32.708 29.700 -0.039 0.000 1.251 432 E HN 0.773 nan 8.360 nan 0.000 0.450 433 G N 0.882 109.193 108.800 -0.815 0.000 2.428 433 G HA2 0.492 4.453 3.960 0.002 0.000 0.304 433 G HA3 0.492 4.453 3.960 0.002 0.000 0.304 433 G C -3.002 171.611 174.900 -0.478 0.000 1.303 433 G CA -0.797 43.710 45.100 -0.989 0.000 0.825 433 G HN 0.513 nan 8.290 nan 0.000 0.484 434 P HA 0.690 nan 4.420 nan 0.000 0.284 434 P C -1.471 175.553 177.300 -0.461 0.000 1.258 434 P CA -0.359 62.614 63.100 -0.211 0.000 0.824 434 P CB 1.245 33.030 31.700 0.140 0.000 1.038 435 F N -0.381 119.589 119.950 0.035 0.000 2.522 435 F HA 0.445 4.973 4.527 0.002 0.000 0.324 435 F C 0.202 176.038 175.800 0.061 0.000 1.077 435 F CA -0.904 57.135 58.000 0.064 0.000 0.944 435 F CB 2.028 41.106 39.000 0.130 0.000 1.175 435 F HN -0.047 nan 8.300 nan 0.000 0.468 436 V N 1.271 121.314 119.914 0.216 0.000 2.555 436 V HA 0.510 4.631 4.120 0.002 0.000 0.302 436 V C -0.345 175.804 176.094 0.091 0.000 1.038 436 V CA -0.666 61.712 62.300 0.130 0.000 0.887 436 V CB 2.048 33.924 31.823 0.088 0.000 0.991 436 V HN 0.803 nan 8.190 nan 0.000 0.434 437 T N 3.332 117.922 114.554 0.060 0.000 2.867 437 T HA 0.506 4.857 4.350 0.002 0.000 0.282 437 T C 0.992 175.706 174.700 0.024 0.000 1.000 437 T CA 0.064 62.177 62.100 0.023 0.000 1.042 437 T CB 1.590 70.463 68.868 0.007 0.000 0.973 437 T HN 0.679 nan 8.240 nan 0.000 0.465 438 L N 0.844 122.075 121.223 0.012 0.000 2.418 438 L HA 0.271 4.612 4.340 0.002 0.000 0.218 438 L C 1.069 177.943 176.870 0.008 0.000 1.125 438 L CA 0.819 55.666 54.840 0.012 0.000 0.835 438 L CB -0.731 41.333 42.059 0.008 0.000 0.953 438 L HN 0.737 nan 8.230 nan 0.000 0.454 439 D N -0.524 119.877 120.400 0.003 0.000 2.348 439 D HA 0.282 4.923 4.640 0.002 0.000 0.253 439 D C 0.748 177.052 176.300 0.008 0.000 1.161 439 D CA -0.335 53.666 54.000 0.001 0.000 0.876 439 D CB 1.661 42.458 40.800 -0.006 0.000 1.160 439 D HN 0.252 nan 8.370 nan 0.000 0.459 440 M N 2.006 121.610 119.600 0.007 0.000 2.561 440 M HA 0.070 4.551 4.480 0.002 0.000 0.238 440 M C 0.703 177.009 176.300 0.011 0.000 1.131 440 M CA 0.097 55.404 55.300 0.012 0.000 1.046 440 M CB -0.441 32.164 32.600 0.009 0.000 1.532 440 M HN 0.440 nan 8.290 nan 0.000 0.497 441 E N 1.569 121.772 120.200 0.006 0.000 2.442 441 E HA -0.081 4.270 4.350 0.002 0.000 0.262 441 E C -0.576 176.032 176.600 0.014 0.000 1.004 441 E CA -0.035 56.367 56.400 0.003 0.000 0.928 441 E CB 0.548 30.245 29.700 -0.005 0.000 0.937 441 E HN 0.158 nan 8.360 nan 0.000 0.446 442 D N 2.968 123.376 120.400 0.013 0.000 2.348 442 D HA 0.026 4.667 4.640 0.002 0.000 0.253 442 D C -0.141 176.180 176.300 0.034 0.000 1.161 442 D CA -0.420 53.595 54.000 0.026 0.000 0.876 442 D CB 0.710 41.522 40.800 0.020 0.000 1.160 442 D HN 0.370 nan 8.370 nan 0.000 0.459 443 c N 3.515 122.149 118.600 0.057 0.000 2.618 443 c HA 0.367 4.938 4.570 0.002 0.000 0.264 443 c C 1.408 175.565 174.090 0.112 0.000 1.334 443 c CA -0.083 56.294 56.329 0.079 0.000 1.731 443 c CB -1.031 41.538 42.510 0.097 0.000 1.852 443 c HN 0.720 nan 8.230 nan 0.000 0.566 444 G N -1.013 107.849 108.800 0.103 0.000 2.398 444 G HA2 0.189 4.151 3.960 0.002 0.000 0.246 444 G HA3 0.189 4.151 3.960 0.002 0.000 0.246 444 G C 0.202 175.194 174.900 0.154 0.000 1.289 444 G CA 0.016 45.198 45.100 0.136 0.000 0.869 444 G HN 0.446 nan 8.290 nan 0.000 0.543 445 Y N 2.447 122.805 120.300 0.097 0.000 2.184 445 Y HA 0.003 4.555 4.550 0.002 0.000 0.290 445 Y C 1.473 177.425 175.900 0.087 0.000 1.129 445 Y CA 0.926 59.090 58.100 0.107 0.000 1.144 445 Y CB 0.167 38.731 38.460 0.172 0.000 0.995 445 Y HN 0.444 nan 8.280 nan 0.000 0.513 446 N N 0.391 119.163 118.700 0.121 0.000 2.463 446 N HA 0.485 5.226 4.740 0.002 0.000 0.270 446 N C -0.106 175.387 175.510 -0.027 0.000 1.205 446 N CA 1.013 54.071 53.050 0.013 0.000 0.974 446 N CB 1.301 39.850 38.487 0.104 0.000 1.197 446 N HN 0.263 nan 8.380 nan 0.000 0.504 447 I N 0.000 120.542 120.570 -0.047 0.000 2.984 447 I HA 0.000 4.171 4.170 0.002 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