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 2wf4_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 XXXXXXXXSV 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 0.000 176.653 176.600 0.088 0.000 1.382 62 E CA 0.000 56.443 56.400 0.072 0.000 0.976 62 E CB 0.000 29.752 29.700 0.086 0.000 0.812 63 M N 1.430 121.079 119.600 0.082 0.000 2.465 63 M HA 0.221 4.703 4.480 0.002 0.000 0.249 63 M C 0.352 176.691 176.300 0.066 0.000 1.130 63 M CA 0.110 55.465 55.300 0.091 0.000 1.067 63 M CB 1.080 33.742 32.600 0.102 0.000 1.394 63 M HN -0.082 nan 8.290 nan 0.000 0.483 64 V N 2.667 122.609 119.914 0.047 0.000 2.673 64 V HA -0.092 4.030 4.120 0.002 0.000 0.303 64 V C 0.341 176.437 176.094 0.003 0.000 1.046 64 V CA 0.558 62.875 62.300 0.028 0.000 1.126 64 V CB 0.271 32.103 31.823 0.015 0.000 0.934 64 V HN 0.541 nan 8.190 nan 0.000 0.487 65 D N 2.785 123.186 120.400 0.002 0.000 2.870 65 D HA -0.164 4.477 4.640 0.002 0.000 0.228 65 D C 0.830 177.105 176.300 -0.042 0.000 1.147 65 D CA 1.157 55.146 54.000 -0.019 0.000 0.757 65 D CB -0.960 39.821 40.800 -0.032 0.000 1.091 65 D HN 0.935 nan 8.370 nan 0.000 0.429 66 N N 0.073 118.764 118.700 -0.016 0.000 2.336 66 N HA 0.004 4.745 4.740 0.002 0.000 0.189 66 N C 0.451 175.962 175.510 0.001 0.000 1.113 66 N CA 0.103 53.147 53.050 -0.010 0.000 0.858 66 N CB 0.222 38.747 38.487 0.063 0.000 0.970 66 N HN 0.335 nan 8.380 nan 0.000 0.471 67 L N 0.532 121.745 121.223 -0.018 0.000 2.325 67 L HA 0.550 4.892 4.340 0.002 0.000 0.278 67 L C 0.291 177.091 176.870 -0.116 0.000 1.023 67 L CA -0.817 53.995 54.840 -0.046 0.000 0.811 67 L CB 1.438 43.503 42.059 0.009 0.000 1.249 67 L HN -0.057 nan 8.230 nan 0.000 0.431 68 R N 1.112 121.385 120.500 -0.379 0.000 2.905 68 R HA 0.893 5.234 4.340 0.002 0.000 0.260 68 R C -0.456 175.366 176.300 -0.797 0.000 1.086 68 R CA -0.842 54.955 56.100 -0.506 0.000 0.978 68 R CB 2.075 32.075 30.300 -0.500 0.000 1.215 68 R HN 0.829 nan 8.270 nan 0.000 0.480 69 G N 0.233 108.748 108.800 -0.477 0.000 2.320 69 G HA2 0.263 4.225 3.960 0.002 0.000 0.296 69 G HA3 0.263 4.225 3.960 0.002 0.000 0.296 69 G C -1.743 173.079 174.900 -0.131 0.000 1.306 69 G CA -0.800 44.131 45.100 -0.282 0.000 0.836 69 G HN 0.223 nan 8.290 nan 0.000 0.517 70 K N 0.312 120.673 120.400 -0.065 0.000 2.259 70 K HA 0.618 4.940 4.320 0.002 0.000 0.252 70 K C 0.153 176.681 176.600 -0.120 0.000 0.936 70 K CA -0.584 55.663 56.287 -0.066 0.000 0.810 70 K CB 2.084 34.581 32.500 -0.005 0.000 1.143 70 K HN 0.574 nan 8.250 nan 0.000 0.427 71 S N 0.979 116.620 115.700 -0.099 0.000 2.626 71 S HA 0.074 4.545 4.470 0.002 0.000 0.303 71 S C 1.211 175.786 174.600 -0.041 0.000 1.256 71 S CA 1.543 59.698 58.200 -0.074 0.000 1.069 71 S CB -0.470 62.717 63.200 -0.022 0.000 0.807 71 S HN 0.888 nan 8.310 nan 0.000 0.500 72 G N 4.018 112.800 108.800 -0.029 0.000 2.179 72 G HA2 -0.241 3.720 3.960 0.002 0.000 0.260 72 G HA3 -0.241 3.720 3.960 0.002 0.000 0.260 72 G C 0.363 175.273 174.900 0.017 0.000 0.977 72 G CA 0.653 45.758 45.100 0.007 0.000 0.641 72 G HN 0.756 nan 8.290 nan 0.000 0.533 73 Q N -0.381 119.425 119.800 0.010 0.000 2.139 73 Q HA 0.475 4.817 4.340 0.002 0.000 0.219 73 Q C 0.972 177.068 176.000 0.161 0.000 0.805 73 Q CA 0.204 56.073 55.803 0.110 0.000 1.024 73 Q CB 1.600 30.410 28.738 0.121 0.000 1.163 73 Q HN 1.690 nan 8.270 nan 0.000 0.485 74 G N 0.811 109.602 108.800 -0.015 0.000 2.707 74 G HA2 -0.232 3.730 3.960 0.002 0.000 0.686 74 G HA3 -0.232 3.730 3.960 0.002 0.000 0.686 74 G C -1.375 173.419 174.900 -0.176 0.000 1.315 74 G CA -0.971 44.090 45.100 -0.065 0.000 0.832 74 G HN 0.137 nan 8.290 nan 0.000 0.573 75 Y N 0.016 120.268 120.300 -0.080 0.000 2.377 75 Y HA 0.692 5.243 4.550 0.002 0.000 0.339 75 Y C 0.563 176.406 175.900 -0.095 0.000 1.011 75 Y CA -0.410 57.623 58.100 -0.112 0.000 1.093 75 Y CB 1.947 40.340 38.460 -0.111 0.000 1.201 75 Y HN 0.827 nan 8.280 nan 0.000 0.455 76 Y N 0.182 120.523 120.300 0.069 0.000 2.536 76 Y HA 0.833 5.384 4.550 0.002 0.000 0.347 76 Y C -1.604 174.326 175.900 0.050 0.000 1.000 76 Y CA -1.766 56.343 58.100 0.015 0.000 1.051 76 Y CB 0.932 39.427 38.460 0.058 0.000 1.259 76 Y HN 0.439 nan 8.280 nan 0.000 0.468 77 V N 1.939 121.992 119.914 0.233 0.000 2.815 77 V HA 0.404 4.526 4.120 0.002 0.000 0.314 77 V C -0.685 175.530 176.094 0.201 0.000 1.064 77 V CA -0.881 61.515 62.300 0.159 0.000 0.952 77 V CB 1.808 33.659 31.823 0.046 0.000 1.020 77 V HN 0.985 nan 8.190 nan 0.000 0.439 78 E N 4.861 125.179 120.200 0.197 0.000 2.338 78 E HA 0.472 4.823 4.350 0.002 0.000 0.272 78 E C -0.825 175.818 176.600 0.072 0.000 1.029 78 E CA -0.204 56.293 56.400 0.161 0.000 0.872 78 E CB 0.872 30.692 29.700 0.200 0.000 1.015 78 E HN 0.656 nan 8.360 nan 0.000 0.417 79 M N 1.890 121.517 119.600 0.044 0.000 2.631 79 M HA 0.331 4.812 4.480 0.002 0.000 0.288 79 M C -0.560 175.749 176.300 0.015 0.000 1.260 79 M CA -0.948 54.352 55.300 0.000 0.000 0.842 79 M CB 2.441 35.019 32.600 -0.037 0.000 1.743 79 M HN 0.536 nan 8.290 nan 0.000 0.461 80 T N -0.788 113.772 114.554 0.009 0.000 2.887 80 T HA 0.842 5.193 4.350 0.002 0.000 0.288 80 T C -0.932 173.785 174.700 0.028 0.000 1.021 80 T CA -0.730 61.381 62.100 0.017 0.000 1.000 80 T CB 1.619 70.496 68.868 0.014 0.000 1.034 80 T HN 0.430 nan 8.240 nan 0.000 0.467 81 V N 1.580 121.499 119.914 0.008 0.000 2.789 81 V HA 0.886 5.008 4.120 0.002 0.000 0.311 81 V C 0.783 176.915 176.094 0.064 0.000 1.073 81 V CA 0.340 62.629 62.300 -0.019 0.000 0.921 81 V CB 1.030 32.684 31.823 -0.281 0.000 1.009 81 V HN 1.683 nan 8.190 nan 0.000 0.426 82 G N 2.984 111.858 108.800 0.124 0.000 2.712 82 G HA2 0.077 4.038 3.960 0.002 0.000 0.683 82 G HA3 0.077 4.038 3.960 0.002 0.000 0.683 82 G C -0.446 174.529 174.900 0.124 0.000 1.320 82 G CA -0.069 45.148 45.100 0.195 0.000 0.847 82 G HN 1.213 nan 8.290 nan 0.000 0.553 83 S N 1.581 117.351 115.700 0.116 0.000 2.733 83 S HA 0.759 5.230 4.470 0.002 0.000 0.294 83 S C -2.192 172.445 174.600 0.062 0.000 1.149 83 S CA -0.545 57.701 58.200 0.076 0.000 1.034 83 S CB 1.821 65.061 63.200 0.067 0.000 1.015 83 S HN 0.738 nan 8.310 nan 0.000 0.486 84 P HA 0.311 nan 4.420 nan 0.000 0.272 84 P C -2.915 174.413 177.300 0.046 0.000 1.230 84 P CA -1.611 61.511 63.100 0.037 0.000 0.788 84 P CB -0.668 31.045 31.700 0.022 0.000 0.949 85 P HA 0.134 nan 4.420 nan 0.000 0.267 85 P C -0.567 176.754 177.300 0.034 0.000 1.205 85 P CA 0.514 63.638 63.100 0.039 0.000 0.765 85 P CB 0.178 31.892 31.700 0.023 0.000 0.828 86 Q N 1.512 121.341 119.800 0.048 0.000 2.325 86 Q HA 0.320 4.662 4.340 0.002 0.000 0.262 86 Q C -0.282 175.731 176.000 0.022 0.000 0.968 86 Q CA -0.446 55.379 55.803 0.037 0.000 0.877 86 Q CB 0.992 29.776 28.738 0.076 0.000 1.253 86 Q HN 0.342 nan 8.270 nan 0.000 0.448 87 T N 3.879 118.439 114.554 0.011 0.000 2.832 87 T HA 0.467 4.819 4.350 0.002 0.000 0.296 87 T C -0.224 174.484 174.700 0.014 0.000 0.968 87 T CA -0.132 61.976 62.100 0.014 0.000 1.107 87 T CB 0.240 69.118 68.868 0.016 0.000 0.916 87 T HN 0.330 nan 8.240 nan 0.000 0.517 88 L N 3.327 124.564 121.223 0.023 0.000 2.434 88 L HA 0.470 4.811 4.340 0.002 0.000 0.260 88 L C -0.093 176.803 176.870 0.043 0.000 0.983 88 L CA -1.027 53.827 54.840 0.024 0.000 0.820 88 L CB 2.317 44.388 42.059 0.019 0.000 1.361 88 L HN 0.559 nan 8.230 nan 0.000 0.410 89 N N 2.365 121.075 118.700 0.016 0.000 2.434 89 N HA 0.529 5.270 4.740 0.002 0.000 0.272 89 N C -1.190 174.368 175.510 0.080 0.000 1.040 89 N CA -0.567 52.489 53.050 0.010 0.000 0.956 89 N CB 1.388 39.686 38.487 -0.315 0.000 1.108 89 N HN 0.243 nan 8.380 nan 0.000 0.481 90 I N 3.068 123.724 120.570 0.143 0.000 2.418 90 I HA 0.221 4.392 4.170 0.002 0.000 0.287 90 I C -0.043 176.100 176.117 0.043 0.000 1.008 90 I CA -0.666 60.702 61.300 0.113 0.000 1.104 90 I CB 1.532 39.597 38.000 0.108 0.000 1.264 90 I HN 0.483 nan 8.210 nan 0.000 0.438 91 L N 7.707 128.829 121.223 -0.168 0.000 2.455 91 L HA 0.228 4.570 4.340 0.002 0.000 0.272 91 L C 0.089 176.832 176.870 -0.211 0.000 1.174 91 L CA -0.324 54.300 54.840 -0.360 0.000 0.869 91 L CB 0.869 42.324 42.059 -1.007 0.000 1.130 91 L HN 0.498 nan 8.230 nan 0.000 0.474 92 V N 1.663 121.490 119.914 -0.146 0.000 2.385 92 V HA 0.416 4.537 4.120 0.002 0.000 0.269 92 V C -0.512 175.489 176.094 -0.155 0.000 1.043 92 V CA -0.541 61.663 62.300 -0.158 0.000 0.906 92 V CB 1.146 32.872 31.823 -0.161 0.000 0.995 92 V HN 0.785 nan 8.190 nan 0.000 0.467 93 D N 3.868 124.180 120.400 -0.147 0.000 2.440 93 D HA 0.308 4.949 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 0.186 54.133 54.000 -0.087 0.000 0.894 93 D CB 1.939 42.703 40.800 -0.059 0.000 1.111 93 D HN 0.797 nan 8.370 nan 0.000 0.544 94 T N -0.113 114.410 114.554 -0.051 0.000 3.160 94 T HA 0.149 4.500 4.350 0.002 0.000 0.257 94 T C 1.405 176.250 174.700 0.241 0.000 1.147 94 T CA 0.281 62.407 62.100 0.045 0.000 1.064 94 T CB 0.168 68.938 68.868 -0.163 0.000 0.949 94 T HN 0.295 nan 8.240 nan 0.000 0.526 95 G N 0.765 109.669 108.800 0.173 0.000 3.502 95 G HA2 0.477 4.438 3.960 0.002 0.000 0.267 95 G HA3 0.477 4.438 3.960 0.002 0.000 0.267 95 G C 0.207 175.284 174.900 0.295 0.000 1.090 95 G CA 0.074 45.316 45.100 0.238 0.000 0.795 95 G HN 0.761 nan 8.290 nan 0.000 0.535 96 S N -1.974 113.861 115.700 0.224 0.000 2.688 96 S HA 0.666 5.138 4.470 0.002 0.000 0.275 96 S C -0.084 174.595 174.600 0.132 0.000 1.175 96 S CA -0.239 58.089 58.200 0.214 0.000 0.818 96 S CB 1.729 65.141 63.200 0.354 0.000 1.157 96 S HN -0.020 nan 8.310 nan 0.000 0.482 97 S N 0.010 115.783 115.700 0.120 0.000 2.960 97 S HA 0.382 4.853 4.470 0.002 0.000 0.256 97 S C -0.664 174.032 174.600 0.160 0.000 1.017 97 S CA -0.457 57.804 58.200 0.102 0.000 1.144 97 S CB -0.339 62.890 63.200 0.048 0.000 1.109 97 S HN 0.671 nan 8.310 nan 0.000 0.638 98 N N 1.346 120.176 118.700 0.218 0.000 2.399 98 N HA 0.474 5.215 4.740 0.002 0.000 0.295 98 N C -1.287 174.439 175.510 0.360 0.000 1.048 98 N CA -0.423 52.800 53.050 0.288 0.000 0.886 98 N CB 1.062 39.750 38.487 0.336 0.000 1.185 98 N HN 0.298 nan 8.380 nan 0.000 0.487 99 F N 2.239 122.277 119.950 0.148 0.000 2.411 99 F HA 0.660 5.188 4.527 0.001 0.000 0.355 99 F C -0.364 175.457 175.800 0.036 0.000 1.117 99 F CA -0.624 57.417 58.000 0.069 0.000 1.139 99 F CB 0.420 39.454 39.000 0.057 0.000 1.120 99 F HN 0.452 nan 8.300 nan 0.000 0.493 100 A N 5.925 128.597 122.820 -0.247 0.000 2.520 100 A HA 0.704 5.025 4.320 0.002 0.000 0.298 100 A C -1.528 175.783 177.584 -0.455 0.000 1.051 100 A CA -0.524 51.215 52.037 -0.496 0.000 0.690 100 A CB 1.598 20.148 19.000 -0.749 0.000 1.281 100 A HN 0.985 nan 8.150 nan 0.000 0.402 101 V N -0.376 119.286 119.914 -0.420 0.000 2.876 101 V HA 0.935 5.056 4.120 0.002 0.000 0.312 101 V C 0.456 176.543 176.094 -0.010 0.000 1.085 101 V CA -0.273 61.924 62.300 -0.172 0.000 0.945 101 V CB 1.258 32.927 31.823 -0.257 0.000 1.017 101 V HN 1.792 nan 8.190 nan 0.000 0.428 102 G N 1.541 110.433 108.800 0.153 0.000 2.321 102 G HA2 0.505 4.466 3.960 0.002 0.000 0.237 102 G HA3 0.505 4.466 3.960 0.002 0.000 0.237 102 G C 0.538 175.521 174.900 0.139 0.000 1.282 102 G CA 0.231 45.408 45.100 0.128 0.000 0.886 102 G HN 2.014 nan 8.290 nan 0.000 0.528 103 A N 1.173 124.042 122.820 0.082 0.000 2.661 103 A HA 0.778 5.099 4.320 0.002 0.000 0.278 103 A C 0.677 178.214 177.584 -0.080 0.000 1.090 103 A CA 0.889 52.999 52.037 0.121 0.000 0.969 103 A CB 0.138 19.186 19.000 0.080 0.000 1.240 103 A HN 1.899 nan 8.150 nan 0.000 0.578 104 A N -0.005 122.586 122.820 -0.383 0.000 2.594 104 A HA 0.789 5.110 4.320 0.002 0.000 0.291 104 A C -3.302 173.700 177.584 -0.970 0.000 1.105 104 A CA -1.555 50.064 52.037 -0.697 0.000 0.694 104 A CB 0.549 19.383 19.000 -0.277 0.000 1.291 104 A HN -0.006 nan 8.150 nan 0.000 0.410 105 P HA 0.264 nan 4.420 nan 0.000 0.265 105 P C -0.842 176.327 177.300 -0.219 0.000 1.193 105 P CA 0.649 63.452 63.100 -0.495 0.000 0.765 105 P CB 0.213 31.759 31.700 -0.257 0.000 0.823 106 H N 3.320 122.234 119.070 -0.260 0.000 2.996 106 H HA 0.235 4.792 4.556 0.002 0.000 0.368 106 H C -2.135 173.057 175.328 -0.228 0.000 1.185 106 H CA -1.958 53.952 56.048 -0.230 0.000 1.160 106 H CB 2.063 31.682 29.762 -0.238 0.000 1.820 106 H HN 0.120 nan 8.280 nan 0.000 0.547 107 P HA -0.083 nan 4.420 nan 0.000 0.217 107 P C 0.825 178.154 177.300 0.048 0.000 1.148 107 P CA 1.469 64.380 63.100 -0.315 0.000 0.828 107 P CB -0.006 31.316 31.700 -0.631 0.000 0.783 108 F N -2.214 117.838 119.950 0.169 0.000 2.727 108 F HA 0.196 4.724 4.527 0.002 0.000 0.302 108 F C 0.872 176.466 175.800 -0.344 0.000 1.097 108 F CA -0.678 57.276 58.000 -0.077 0.000 1.330 108 F CB 0.186 39.155 39.000 -0.051 0.000 1.084 108 F HN -0.222 nan 8.300 nan 0.000 0.578 109 L N 0.368 121.512 121.223 -0.132 0.000 2.264 109 L HA 0.229 4.570 4.340 0.002 0.000 0.289 109 L C 0.897 177.710 176.870 -0.095 0.000 1.044 109 L CA -0.255 54.409 54.840 -0.294 0.000 0.807 109 L CB 1.068 42.929 42.059 -0.329 0.000 1.192 109 L HN 0.208 nan 8.230 nan 0.000 0.425 110 H N 3.115 122.132 119.070 -0.089 0.000 2.502 110 H HA 0.063 4.620 4.556 0.002 0.000 0.283 110 H C 0.193 175.501 175.328 -0.032 0.000 1.015 110 H CA 0.202 56.219 56.048 -0.052 0.000 1.298 110 H CB 0.371 30.088 29.762 -0.076 0.000 1.411 110 H HN 0.518 nan 8.280 nan 0.000 0.556 111 R N -0.703 119.846 120.500 0.082 0.000 2.728 111 R HA 0.328 4.670 4.340 0.002 0.000 0.274 111 R C -1.990 174.354 176.300 0.073 0.000 1.030 111 R CA -1.069 55.040 56.100 0.015 0.000 0.876 111 R CB 1.376 31.652 30.300 -0.040 0.000 1.259 111 R HN 0.084 nan 8.270 nan 0.000 0.468 112 Y N -2.235 118.041 120.300 -0.040 0.000 2.656 112 Y HA 0.492 5.043 4.550 0.003 0.000 0.334 112 Y C -1.644 174.283 175.900 0.044 0.000 1.179 112 Y CA -1.684 56.399 58.100 -0.028 0.000 1.050 112 Y CB 0.648 39.070 38.460 -0.063 0.000 1.308 112 Y HN 0.611 nan 8.280 nan 0.000 0.456 113 Y N 2.845 123.193 120.300 0.079 0.000 2.465 113 Y HA 0.312 4.862 4.550 0.001 0.000 0.331 113 Y C -0.467 175.439 175.900 0.010 0.000 1.102 113 Y CA -0.537 57.553 58.100 -0.016 0.000 1.358 113 Y CB 0.843 39.281 38.460 -0.037 0.000 1.213 113 Y HN 0.692 nan 8.280 nan 0.000 0.525 114 Q N 7.320 126.987 119.800 -0.221 0.000 2.506 114 Q HA 0.268 4.609 4.340 0.002 0.000 0.242 114 Q C 0.903 176.577 176.000 -0.543 0.000 1.060 114 Q CA -0.429 55.182 55.803 -0.319 0.000 0.826 114 Q CB 0.965 29.574 28.738 -0.215 0.000 1.169 114 Q HN 0.819 nan 8.270 nan 0.000 0.521 115 R N 1.117 121.105 120.500 -0.852 0.000 2.127 115 R HA -0.205 4.136 4.340 0.002 0.000 0.238 115 R C 2.170 178.188 176.300 -0.471 0.000 1.134 115 R CA 1.533 57.041 56.100 -0.986 0.000 0.975 115 R CB 0.078 29.584 30.300 -1.323 0.000 0.865 115 R HN 0.603 nan 8.270 nan 0.000 0.447 116 Q N 1.002 120.620 119.800 -0.304 0.000 2.291 116 Q HA -0.151 4.191 4.340 0.002 0.000 0.206 116 Q C 1.547 177.492 176.000 -0.091 0.000 0.976 116 Q CA 1.462 57.179 55.803 -0.144 0.000 0.875 116 Q CB -0.109 28.568 28.738 -0.101 0.000 0.927 116 Q HN 0.440 nan 8.270 nan 0.000 0.450 117 L N 0.905 122.061 121.223 -0.112 0.000 2.592 117 L HA 0.205 4.547 4.340 0.002 0.000 0.227 117 L C 0.926 177.789 176.870 -0.012 0.000 1.127 117 L CA -0.133 54.674 54.840 -0.056 0.000 0.884 117 L CB 0.384 42.405 42.059 -0.063 0.000 1.065 117 L HN 0.008 nan 8.230 nan 0.000 0.457 118 S N -0.577 115.122 115.700 -0.002 0.000 2.438 118 S HA 0.175 4.647 4.470 0.002 0.000 0.316 118 S C 1.183 175.851 174.600 0.114 0.000 1.084 118 S CA -0.464 57.786 58.200 0.084 0.000 1.107 118 S CB 1.286 64.589 63.200 0.172 0.000 0.981 118 S HN 0.298 nan 8.310 nan 0.000 0.466 119 S N 2.984 118.740 115.700 0.093 0.000 2.489 119 S HA -0.077 4.395 4.470 0.002 0.000 0.228 119 S C 1.436 176.096 174.600 0.100 0.000 0.995 119 S CA 1.029 59.279 58.200 0.084 0.000 0.934 119 S CB -0.657 62.576 63.200 0.056 0.000 0.771 119 S HN 0.837 nan 8.310 nan 0.000 0.522 120 T N -2.283 112.346 114.554 0.125 0.000 3.086 120 T HA 0.214 4.565 4.350 0.002 0.000 0.250 120 T C 0.281 175.072 174.700 0.152 0.000 1.074 120 T CA -0.539 61.629 62.100 0.114 0.000 0.988 120 T CB -0.697 68.233 68.868 0.103 0.000 0.988 120 T HN 0.438 nan 8.240 nan 0.000 0.530 121 Y N 3.092 123.443 120.300 0.086 0.000 2.511 121 Y HA 0.412 4.963 4.550 0.001 0.000 0.332 121 Y C 0.416 176.359 175.900 0.071 0.000 1.177 121 Y CA -1.115 57.048 58.100 0.104 0.000 1.422 121 Y CB 0.492 39.007 38.460 0.090 0.000 1.271 121 Y HN 0.015 nan 8.280 nan 0.000 0.550 122 R N 5.597 125.646 120.500 -0.752 0.000 2.502 122 R HA 0.187 4.528 4.340 0.002 0.000 0.300 122 R C -1.733 174.042 176.300 -0.876 0.000 0.984 122 R CA -0.710 55.007 56.100 -0.637 0.000 0.882 122 R CB 1.013 31.163 30.300 -0.250 0.000 1.180 122 R HN 0.877 nan 8.270 nan 0.000 0.444 123 D N 3.990 123.993 120.400 -0.662 0.000 2.351 123 D HA 0.083 4.724 4.640 0.002 0.000 0.251 123 D C 0.858 177.091 176.300 -0.113 0.000 1.137 123 D CA -0.144 53.688 54.000 -0.279 0.000 0.879 123 D CB 1.061 41.865 40.800 0.007 0.000 1.181 123 D HN 0.589 nan 8.370 nan 0.000 0.448 124 L N 3.432 124.636 121.223 -0.033 0.000 2.592 124 L HA 0.223 4.565 4.340 0.002 0.000 0.227 124 L C 0.808 177.693 176.870 0.025 0.000 1.127 124 L CA -0.163 54.677 54.840 -0.000 0.000 0.884 124 L CB -0.190 41.884 42.059 0.025 0.000 1.065 124 L HN 0.508 nan 8.230 nan 0.000 0.457 125 R N 0.992 121.516 120.500 0.041 0.000 3.264 125 R HA -0.198 4.143 4.340 0.002 0.000 0.251 125 R C -0.337 175.992 176.300 0.048 0.000 0.971 125 R CA 0.443 56.571 56.100 0.046 0.000 0.658 125 R CB -1.382 28.936 30.300 0.030 0.000 1.095 125 R HN 0.137 nan 8.270 nan 0.000 0.443 126 K N -0.311 120.127 120.400 0.064 0.000 2.571 126 K HA 0.424 4.746 4.320 0.002 0.000 0.252 126 K C -0.318 176.333 176.600 0.084 0.000 0.956 126 K CA 0.047 56.372 56.287 0.064 0.000 0.822 126 K CB 1.771 34.306 32.500 0.058 0.000 1.286 126 K HN 0.178 nan 8.250 nan 0.000 0.439 127 G N 1.296 110.144 108.800 0.079 0.000 2.504 127 G HA2 0.614 4.576 3.960 0.002 0.000 0.288 127 G HA3 0.614 4.576 3.960 0.002 0.000 0.288 127 G C -1.225 173.739 174.900 0.107 0.000 1.182 127 G CA -0.441 44.719 45.100 0.100 0.000 0.894 127 G HN 0.558 nan 8.290 nan 0.000 0.521 128 V N 0.428 120.428 119.914 0.143 0.000 2.932 128 V HA 0.689 4.810 4.120 0.002 0.000 0.307 128 V C -2.056 174.091 176.094 0.088 0.000 1.147 128 V CA -0.973 61.395 62.300 0.113 0.000 0.951 128 V CB 1.999 33.907 31.823 0.141 0.000 1.031 128 V HN 0.867 nan 8.190 nan 0.000 0.426 129 Y N 5.322 125.501 120.300 -0.202 0.000 2.361 129 Y HA 0.810 5.361 4.550 0.002 0.000 0.337 129 Y C -1.318 174.208 175.900 -0.622 0.000 0.965 129 Y CA -0.775 57.104 58.100 -0.369 0.000 1.091 129 Y CB 2.145 40.471 38.460 -0.224 0.000 1.182 129 Y HN 0.459 nan 8.280 nan 0.000 0.450 130 V N 8.984 127.878 119.914 -1.700 0.000 2.482 130 V HA 0.478 4.599 4.120 0.002 0.000 0.295 130 V C -2.512 172.491 176.094 -1.819 0.000 1.026 130 V CA -1.662 59.599 62.300 -1.731 0.000 0.856 130 V CB 1.776 32.528 31.823 -1.786 0.000 1.001 130 V HN 0.697 nan 8.190 nan 0.000 0.424 131 P HA 0.538 nan 4.420 nan 0.000 0.292 131 P C -1.614 175.234 177.300 -0.754 0.000 1.283 131 P CA -0.388 62.184 63.100 -0.879 0.000 0.835 131 P CB 1.473 32.872 31.700 -0.502 0.000 1.017 132 Y N -0.567 119.620 120.300 -0.189 0.000 2.730 132 Y HA 0.326 4.877 4.550 0.002 0.000 0.325 132 Y C 2.318 178.199 175.900 -0.032 0.000 1.132 132 Y CA -0.440 57.617 58.100 -0.071 0.000 1.206 132 Y CB -0.025 38.446 38.460 0.019 0.000 1.390 132 Y HN 0.184 nan 8.280 nan 0.000 0.555 133 T N -0.659 113.998 114.554 0.172 0.000 2.746 133 T HA -0.186 4.165 4.350 0.002 0.000 0.267 133 T C 0.425 175.187 174.700 0.104 0.000 1.039 133 T CA 1.274 63.424 62.100 0.083 0.000 1.142 133 T CB -0.146 68.746 68.868 0.040 0.000 0.866 133 T HN 0.443 nan 8.240 nan 0.000 0.444 134 Q N 0.358 120.247 119.800 0.149 0.000 2.348 134 Q HA 0.476 4.817 4.340 0.002 0.000 0.265 134 Q C -0.154 176.000 176.000 0.257 0.000 0.998 134 Q CA -0.207 55.689 55.803 0.155 0.000 0.831 134 Q CB 0.957 29.763 28.738 0.113 0.000 1.251 134 Q HN 0.488 nan 8.270 nan 0.000 0.456 135 G N 2.841 111.787 108.800 0.244 0.000 2.730 135 G HA2 -0.171 3.790 3.960 0.002 0.000 0.686 135 G HA3 -0.171 3.790 3.960 0.002 0.000 0.686 135 G C -1.407 173.659 174.900 0.277 0.000 1.343 135 G CA -0.224 45.071 45.100 0.325 0.000 0.826 135 G HN 0.814 nan 8.290 nan 0.000 0.582 136 K N -0.892 119.618 120.400 0.185 0.000 2.579 136 K HA 0.762 5.084 4.320 0.002 0.000 0.284 136 K C -0.661 175.906 176.600 -0.056 0.000 0.990 136 K CA -0.974 55.248 56.287 -0.109 0.000 0.880 136 K CB 1.881 34.322 32.500 -0.099 0.000 1.488 136 K HN 1.625 nan 8.250 nan 0.000 0.425 137 W N 0.552 121.684 121.300 -0.280 0.000 3.075 137 W HA 0.524 5.186 4.660 0.003 0.000 0.334 137 W C -1.547 174.935 176.519 -0.062 0.000 1.243 137 W CA -0.740 56.492 57.345 -0.188 0.000 1.170 137 W CB 1.062 30.288 29.460 -0.389 0.000 1.452 137 W HN 0.879 nan 8.180 nan 0.000 0.572 138 E N 1.306 121.785 120.200 0.465 0.000 2.312 138 E HA 0.857 5.208 4.350 0.002 0.000 0.267 138 E C -0.520 176.364 176.600 0.473 0.000 0.894 138 E CA -0.905 55.748 56.400 0.421 0.000 0.773 138 E CB 2.750 32.605 29.700 0.259 0.000 1.241 138 E HN 0.786 nan 8.360 nan 0.000 0.432 139 G N 0.586 109.637 108.800 0.419 0.000 2.554 139 G HA2 0.368 4.329 3.960 0.002 0.000 0.306 139 G HA3 0.368 4.329 3.960 0.002 0.000 0.306 139 G C -1.697 173.336 174.900 0.221 0.000 1.320 139 G CA -0.793 44.474 45.100 0.280 0.000 0.800 139 G HN 0.536 nan 8.290 nan 0.000 0.481 140 E N -0.228 120.073 120.200 0.168 0.000 2.166 140 E HA 0.612 4.963 4.350 0.002 0.000 0.275 140 E C -0.368 176.340 176.600 0.180 0.000 0.941 140 E CA -0.603 55.893 56.400 0.159 0.000 0.784 140 E CB 1.285 31.070 29.700 0.142 0.000 1.115 140 E HN 0.417 nan 8.360 nan 0.000 0.399 141 L N 3.547 124.870 121.223 0.166 0.000 2.371 141 L HA 0.698 5.039 4.340 0.002 0.000 0.272 141 L C 0.784 177.751 176.870 0.161 0.000 1.124 141 L CA 0.081 55.017 54.840 0.160 0.000 0.816 141 L CB 1.076 43.211 42.059 0.128 0.000 1.129 141 L HN 0.740 nan 8.230 nan 0.000 0.448 142 G N 0.602 109.505 108.800 0.171 0.000 2.619 142 G HA2 0.630 4.591 3.960 0.002 0.000 0.305 142 G HA3 0.630 4.591 3.960 0.002 0.000 0.305 142 G C -1.252 173.703 174.900 0.092 0.000 1.330 142 G CA -0.123 45.033 45.100 0.093 0.000 0.789 142 G HN 0.559 nan 8.290 nan 0.000 0.487 143 T N -2.073 112.484 114.554 0.004 0.000 2.903 143 T HA 0.759 5.110 4.350 0.002 0.000 0.299 143 T C -1.556 173.215 174.700 0.119 0.000 1.093 143 T CA -0.616 61.531 62.100 0.078 0.000 1.002 143 T CB 2.928 71.819 68.868 0.038 0.000 1.127 143 T HN 0.665 nan 8.240 nan 0.000 0.488 144 D N -0.044 120.459 120.400 0.171 0.000 2.692 144 D HA 0.331 4.973 4.640 0.002 0.000 0.290 144 D C -0.976 175.419 176.300 0.159 0.000 1.281 144 D CA -0.651 53.467 54.000 0.197 0.000 0.804 144 D CB 1.703 42.692 40.800 0.315 0.000 1.331 144 D HN 0.695 nan 8.370 nan 0.000 0.432 145 L N 0.882 122.189 121.223 0.140 0.000 2.380 145 L HA 0.530 4.871 4.340 0.002 0.000 0.273 145 L C -0.152 176.795 176.870 0.127 0.000 1.138 145 L CA -0.592 54.316 54.840 0.114 0.000 0.832 145 L CB 1.121 43.231 42.059 0.085 0.000 1.124 145 L HN 0.087 nan 8.230 nan 0.000 0.454 146 V N 1.992 121.991 119.914 0.142 0.000 2.709 146 V HA 0.524 4.645 4.120 0.002 0.000 0.308 146 V C -0.311 175.857 176.094 0.123 0.000 1.062 146 V CA -0.420 61.974 62.300 0.157 0.000 0.901 146 V CB 2.122 34.105 31.823 0.267 0.000 1.003 146 V HN 0.852 nan 8.190 nan 0.000 0.425 147 S N 3.746 119.487 115.700 0.069 0.000 2.632 147 S HA 0.758 5.230 4.470 0.002 0.000 0.289 147 S C -0.812 173.795 174.600 0.012 0.000 1.115 147 S CA -0.588 57.639 58.200 0.045 0.000 0.889 147 S CB 2.004 65.216 63.200 0.021 0.000 1.116 147 S HN 0.564 nan 8.310 nan 0.000 0.486 148 I N 2.528 123.104 120.570 0.009 0.000 2.495 148 I HA 0.279 4.451 4.170 0.002 0.000 0.277 148 I C -2.140 173.955 176.117 -0.037 0.000 1.045 148 I CA -2.160 59.134 61.300 -0.010 0.000 1.135 148 I CB 1.898 39.907 38.000 0.016 0.000 1.241 148 I HN 0.368 nan 8.210 nan 0.000 0.469 149 P HA -0.178 nan 4.420 nan 0.000 0.216 149 P C 0.721 177.807 177.300 -0.358 0.000 1.150 149 P CA 1.598 64.543 63.100 -0.258 0.000 0.843 149 P CB 0.062 31.545 31.700 -0.362 0.000 0.787 150 H N -1.808 117.283 119.070 0.034 0.000 2.472 150 H HA 0.466 5.024 4.556 0.004 0.000 0.287 150 H C 1.098 176.449 175.328 0.039 0.000 1.112 150 H CA 0.083 56.153 56.048 0.036 0.000 1.021 150 H CB 0.054 29.839 29.762 0.037 0.000 1.635 150 H HN 0.104 nan 8.280 nan 0.000 0.559 151 G N 0.899 109.754 108.800 0.093 0.000 3.212 151 G HA2 0.345 4.306 3.960 0.002 0.000 0.188 151 G HA3 0.345 4.306 3.960 0.002 0.000 0.188 151 G C -2.614 172.326 174.900 0.067 0.000 1.254 151 G CA -1.529 43.623 45.100 0.087 0.000 0.957 151 G HN -0.084 nan 8.290 nan 0.000 0.596 152 P HA 0.170 nan 4.420 nan 0.000 0.268 152 P C -0.689 176.626 177.300 0.024 0.000 1.204 152 P CA -0.000 63.127 63.100 0.044 0.000 0.768 152 P CB 0.582 32.305 31.700 0.038 0.000 0.842 153 Q N 2.296 122.105 119.800 0.015 0.000 2.837 153 Q HA 0.232 4.573 4.340 0.002 0.000 0.235 153 Q C 0.065 176.060 176.000 -0.009 0.000 1.348 153 Q CA -0.005 55.799 55.803 0.002 0.000 0.990 153 Q CB -0.372 28.367 28.738 0.002 0.000 1.570 153 Q HN 0.297 nan 8.270 nan 0.000 0.575 154 V N -1.788 118.120 119.914 -0.010 0.000 3.130 154 V HA 0.794 4.915 4.120 0.002 0.000 0.310 154 V C -0.264 175.823 176.094 -0.011 0.000 1.158 154 V CA -0.895 61.390 62.300 -0.025 0.000 1.029 154 V CB 2.439 34.233 31.823 -0.048 0.000 1.057 154 V HN 0.251 nan 8.190 nan 0.000 0.436 155 T N 2.158 116.700 114.554 -0.019 0.000 2.841 155 T HA 0.746 5.097 4.350 0.002 0.000 0.285 155 T C -0.466 174.225 174.700 -0.014 0.000 0.991 155 T CA -0.347 61.754 62.100 0.001 0.000 0.966 155 T CB 1.363 70.235 68.868 0.006 0.000 0.962 155 T HN 1.527 nan 8.240 nan 0.000 0.438 156 V N 1.425 121.343 119.914 0.005 0.000 2.823 156 V HA 0.746 4.867 4.120 0.002 0.000 0.312 156 V C -0.425 175.685 176.094 0.026 0.000 1.072 156 V CA -1.476 60.806 62.300 -0.031 0.000 0.937 156 V CB 1.954 33.694 31.823 -0.139 0.000 1.013 156 V HN 0.842 nan 8.190 nan 0.000 0.430 157 R N 2.498 123.003 120.500 0.009 0.000 2.229 157 R HA 0.809 5.150 4.340 0.002 0.000 0.328 157 R C -0.315 176.020 176.300 0.058 0.000 1.009 157 R CA 0.316 56.446 56.100 0.049 0.000 0.864 157 R CB 1.019 31.338 30.300 0.031 0.000 1.085 157 R HN 1.259 nan 8.270 nan 0.000 0.453 158 A N 3.979 126.882 122.820 0.139 0.000 2.469 158 A HA 0.435 4.756 4.320 0.002 0.000 0.299 158 A C -1.098 176.623 177.584 0.230 0.000 1.098 158 A CA -1.077 51.074 52.037 0.190 0.000 0.737 158 A CB 1.344 20.552 19.000 0.347 0.000 1.312 158 A HN 0.774 nan 8.150 nan 0.000 0.414 159 N N 0.458 119.295 118.700 0.228 0.000 2.492 159 N HA 0.366 5.107 4.740 0.002 0.000 0.262 159 N C -0.861 174.816 175.510 0.278 0.000 1.202 159 N CA 0.691 53.869 53.050 0.214 0.000 0.926 159 N CB 0.529 39.126 38.487 0.184 0.000 1.078 159 N HN 0.514 nan 8.380 nan 0.000 0.454 160 I N 0.801 121.473 120.570 0.170 0.000 2.534 160 I HA 0.324 4.495 4.170 0.002 0.000 0.288 160 I C -0.319 175.818 176.117 0.032 0.000 1.077 160 I CA -1.051 60.248 61.300 -0.001 0.000 1.051 160 I CB 1.978 39.907 38.000 -0.119 0.000 1.234 160 I HN 0.357 nan 8.210 nan 0.000 0.425 161 A N 4.814 127.602 122.820 -0.053 0.000 2.276 161 A HA 0.763 5.084 4.320 0.002 0.000 0.300 161 A C 0.194 177.705 177.584 -0.122 0.000 1.235 161 A CA -0.422 51.613 52.037 -0.004 0.000 0.867 161 A CB 0.606 19.652 19.000 0.076 0.000 1.137 161 A HN 0.811 nan 8.150 nan 0.000 0.527 162 A N 4.047 126.885 122.820 0.030 0.000 2.415 162 A HA 0.536 4.857 4.320 0.002 0.000 0.309 162 A C 0.073 177.651 177.584 -0.010 0.000 1.356 162 A CA -0.338 51.728 52.037 0.049 0.000 0.998 162 A CB -0.490 18.579 19.000 0.116 0.000 1.145 162 A HN 0.768 nan 8.150 nan 0.000 0.545 163 I N 3.331 123.836 120.570 -0.108 0.000 2.505 163 I HA 0.052 4.224 4.170 0.002 0.000 0.287 163 I C 1.507 177.658 176.117 0.057 0.000 1.104 163 I CA 0.457 61.712 61.300 -0.075 0.000 1.387 163 I CB 0.967 38.859 38.000 -0.180 0.000 1.404 163 I HN 0.817 nan 8.210 nan 0.000 0.528 164 T N 0.854 115.468 114.554 0.100 0.000 2.975 164 T HA 0.247 4.598 4.350 0.002 0.000 0.257 164 T C 0.300 175.064 174.700 0.106 0.000 1.003 164 T CA -0.259 61.884 62.100 0.072 0.000 0.932 164 T CB 0.372 69.273 68.868 0.054 0.000 1.087 164 T HN 0.605 nan 8.240 nan 0.000 0.512 165 E N 0.831 121.132 120.200 0.169 0.000 2.343 165 E HA 0.559 4.910 4.350 0.002 0.000 0.278 165 E C -1.540 175.207 176.600 0.246 0.000 0.910 165 E CA -0.623 55.887 56.400 0.183 0.000 0.757 165 E CB 2.032 31.816 29.700 0.139 0.000 1.218 165 E HN 0.346 nan 8.360 nan 0.000 0.435 166 S N 2.371 118.224 115.700 0.256 0.000 2.565 166 S HA 0.573 5.044 4.470 0.002 0.000 0.269 166 S C -1.658 173.089 174.600 0.246 0.000 1.153 166 S CA -1.029 57.326 58.200 0.259 0.000 0.835 166 S CB 1.805 65.144 63.200 0.231 0.000 1.122 166 S HN 0.446 nan 8.310 nan 0.000 0.462 167 D N 0.310 120.848 120.400 0.230 0.000 2.602 167 D HA 0.408 5.050 4.640 0.002 0.000 0.245 167 D C -0.816 175.622 176.300 0.231 0.000 1.325 167 D CA -0.368 53.757 54.000 0.209 0.000 0.952 167 D CB 0.713 41.609 40.800 0.160 0.000 1.317 167 D HN 0.735 nan 8.370 nan 0.000 0.577 168 K N 2.021 122.567 120.400 0.243 0.000 3.129 168 K HA -0.252 4.069 4.320 0.002 0.000 0.273 168 K C 0.116 176.878 176.600 0.271 0.000 1.123 168 K CA 0.610 57.039 56.287 0.237 0.000 0.800 168 K CB -1.352 31.260 32.500 0.186 0.000 1.238 168 K HN 0.423 nan 8.250 nan 0.000 0.492 169 F N 0.291 120.285 119.950 0.074 0.000 2.289 169 F HA 0.277 4.805 4.527 0.002 0.000 0.280 169 F C 0.690 176.471 175.800 -0.031 0.000 1.045 169 F CA 0.015 58.012 58.000 -0.006 0.000 1.236 169 F CB 0.202 39.113 39.000 -0.148 0.000 1.116 169 F HN -0.052 nan 8.300 nan 0.000 0.550 170 F N 1.986 121.855 119.950 -0.135 0.000 2.506 170 F HA 0.236 4.765 4.527 0.002 0.000 0.351 170 F C 0.085 175.759 175.800 -0.211 0.000 1.136 170 F CA -0.018 57.701 58.000 -0.468 0.000 1.298 170 F CB 0.208 38.919 39.000 -0.482 0.000 1.145 170 F HN -0.233 nan 8.300 nan 0.000 0.593 171 I N 2.173 122.555 120.570 -0.314 0.000 2.378 171 I HA 0.149 4.320 4.170 0.002 0.000 0.291 171 I C -0.169 175.597 176.117 -0.584 0.000 0.992 171 I CA -0.879 60.226 61.300 -0.324 0.000 1.154 171 I CB 1.682 39.512 38.000 -0.284 0.000 1.315 171 I HN 0.560 nan 8.210 nan 0.000 0.448 172 Q N 5.076 124.246 119.800 -1.049 0.000 2.262 172 Q HA 0.141 4.483 4.340 0.002 0.000 0.298 172 Q C 0.694 176.345 176.000 -0.581 0.000 1.083 172 Q CA 0.692 55.726 55.803 -1.282 0.000 0.962 172 Q CB 0.439 28.364 28.738 -1.356 0.000 1.104 172 Q HN 0.944 nan 8.270 nan 0.000 0.376 173 G N 3.283 111.822 108.800 -0.435 0.000 2.342 173 G HA2 -0.251 3.710 3.960 0.002 0.000 0.267 173 G HA3 -0.251 3.710 3.960 0.002 0.000 0.267 173 G C 0.338 175.081 174.900 -0.263 0.000 0.922 173 G CA 0.483 45.425 45.100 -0.263 0.000 1.342 173 G HN 0.902 nan 8.290 nan 0.000 0.430 174 S N 0.099 115.580 115.700 -0.365 0.000 2.631 174 S HA 0.181 4.652 4.470 0.002 0.000 0.246 174 S C 1.288 175.762 174.600 -0.211 0.000 1.068 174 S CA 0.943 58.956 58.200 -0.312 0.000 0.995 174 S CB 0.280 63.090 63.200 -0.649 0.000 0.944 174 S HN 1.199 nan 8.310 nan 0.000 0.529 175 N N 0.889 119.383 118.700 -0.343 0.000 2.984 175 N HA -0.088 4.653 4.740 0.002 0.000 0.227 175 N C -0.473 174.730 175.510 -0.512 0.000 0.903 175 N CA 1.516 54.398 53.050 -0.280 0.000 0.995 175 N CB -1.661 36.788 38.487 -0.064 0.000 1.065 175 N HN 0.864 nan 8.380 nan 0.000 0.585 176 W N 0.471 121.481 121.300 -0.483 0.000 2.639 176 W HA 0.690 5.351 4.660 0.001 0.000 0.347 176 W C 0.239 176.625 176.519 -0.221 0.000 1.067 176 W CA -0.476 56.608 57.345 -0.436 0.000 1.218 176 W CB 0.464 29.741 29.460 -0.305 0.000 1.393 176 W HN -0.170 nan 8.180 nan 0.000 0.557 177 E N 1.165 121.486 120.200 0.201 0.000 2.601 177 E HA 0.343 4.695 4.350 0.002 0.000 0.219 177 E C 0.505 177.322 176.600 0.361 0.000 0.964 177 E CA 0.027 56.478 56.400 0.084 0.000 1.050 177 E CB 1.445 31.122 29.700 -0.039 0.000 1.068 177 E HN 0.650 nan 8.360 nan 0.000 0.496 178 G N 0.088 109.194 108.800 0.510 0.000 2.600 178 G HA2 0.618 4.579 3.960 0.002 0.000 0.293 178 G HA3 0.618 4.579 3.960 0.002 0.000 0.293 178 G C -1.803 173.235 174.900 0.230 0.000 1.408 178 G CA -0.679 44.633 45.100 0.353 0.000 0.782 178 G HN 0.053 nan 8.290 nan 0.000 0.482 179 I N -0.355 120.312 120.570 0.163 0.000 2.619 179 I HA 0.630 4.801 4.170 0.002 0.000 0.292 179 I C -1.681 174.560 176.117 0.206 0.000 1.100 179 I CA -1.178 60.175 61.300 0.088 0.000 1.043 179 I CB 2.155 40.248 38.000 0.155 0.000 1.239 179 I HN 0.478 nan 8.210 nan 0.000 0.420 180 L N 7.855 129.131 121.223 0.087 0.000 2.301 180 L HA 0.639 4.980 4.340 0.002 0.000 0.278 180 L C -0.004 176.871 176.870 0.009 0.000 1.022 180 L CA -0.068 54.795 54.840 0.039 0.000 0.854 180 L CB 0.925 42.852 42.059 -0.220 0.000 1.226 180 L HN 0.626 nan 8.230 nan 0.000 0.429 181 G N 5.201 114.072 108.800 0.118 0.000 2.372 181 G HA2 0.358 4.319 3.960 0.002 0.000 0.286 181 G HA3 0.358 4.319 3.960 0.002 0.000 0.286 181 G C 0.451 175.379 174.900 0.048 0.000 1.153 181 G CA -0.371 44.792 45.100 0.105 0.000 0.985 181 G HN 0.738 nan 8.290 nan 0.000 0.429 182 L N 2.015 123.222 121.223 -0.026 0.000 2.607 182 L HA 0.255 4.597 4.340 0.002 0.000 0.228 182 L C 1.866 178.755 176.870 0.032 0.000 1.123 182 L CA -0.171 54.610 54.840 -0.098 0.000 0.890 182 L CB -0.062 41.745 42.059 -0.421 0.000 1.103 182 L HN 0.582 nan 8.230 nan 0.000 0.468 183 A N -0.886 121.948 122.820 0.024 0.000 2.250 183 A HA 0.400 4.721 4.320 0.002 0.000 0.283 183 A C -0.626 176.797 177.584 -0.268 0.000 1.206 183 A CA -0.177 51.731 52.037 -0.215 0.000 0.840 183 A CB 0.065 19.003 19.000 -0.104 0.000 1.220 183 A HN 0.093 nan 8.150 nan 0.000 0.505 184 Y N -1.553 118.656 120.300 -0.152 0.000 2.298 184 Y HA 0.400 4.951 4.550 0.002 0.000 0.329 184 Y C 1.681 177.572 175.900 -0.016 0.000 1.293 184 Y CA 0.337 58.406 58.100 -0.052 0.000 1.388 184 Y CB 0.794 39.219 38.460 -0.059 0.000 1.309 184 Y HN 0.665 nan 8.280 nan 0.000 0.544 185 A N 0.496 123.435 122.820 0.199 0.000 2.024 185 A HA -0.223 4.099 4.320 0.002 0.000 0.220 185 A C 1.977 179.613 177.584 0.087 0.000 1.164 185 A CA 1.844 53.952 52.037 0.119 0.000 0.643 185 A CB -0.779 18.286 19.000 0.109 0.000 0.806 185 A HN 0.961 nan 8.150 nan 0.000 0.451 186 E N 0.033 120.294 120.200 0.102 0.000 2.171 186 E HA -0.202 4.149 4.350 0.002 0.000 0.197 186 E C 1.528 178.161 176.600 0.055 0.000 0.997 186 E CA 1.605 58.047 56.400 0.069 0.000 0.810 186 E CB -0.246 29.502 29.700 0.080 0.000 0.738 186 E HN 0.862 nan 8.360 nan 0.000 0.467 187 I N -2.931 117.648 120.570 0.015 0.000 3.976 187 I HA 0.387 4.558 4.170 0.002 0.000 0.337 187 I C 0.596 176.688 176.117 -0.041 0.000 1.359 187 I CA -0.559 60.706 61.300 -0.058 0.000 1.098 187 I CB 0.414 38.229 38.000 -0.309 0.000 1.027 187 I HN -0.111 nan 8.210 nan 0.000 0.394 188 A N 2.248 125.070 122.820 0.004 0.000 2.483 188 A HA 0.478 4.799 4.320 0.002 0.000 0.238 188 A C 0.174 177.759 177.584 0.002 0.000 1.070 188 A CA -0.118 51.932 52.037 0.021 0.000 0.770 188 A CB 0.296 19.331 19.000 0.060 0.000 1.008 188 A HN 0.360 nan 8.150 nan 0.000 0.497 189 R N 1.724 122.216 120.500 -0.014 0.000 2.604 189 R HA 0.371 4.713 4.340 0.002 0.000 0.287 189 R C -2.335 173.975 176.300 0.017 0.000 0.970 189 R CA -2.166 53.913 56.100 -0.034 0.000 0.946 189 R CB 0.621 30.840 30.300 -0.134 0.000 1.127 189 R HN 0.421 nan 8.270 nan 0.000 0.473 190 P HA -0.048 nan 4.420 nan 0.000 0.225 190 P C -0.624 176.683 177.300 0.012 0.000 1.156 190 P CA 0.998 64.106 63.100 0.012 0.000 0.787 190 P CB 0.362 32.078 31.700 0.027 0.000 0.802 191 D N -3.259 117.154 120.400 0.022 0.000 2.713 191 D HA 0.052 4.693 4.640 0.002 0.000 0.306 191 D C -0.391 175.927 176.300 0.031 0.000 1.299 191 D CA -0.670 53.343 54.000 0.022 0.000 0.823 191 D CB -0.414 40.398 40.800 0.021 0.000 1.353 191 D HN -0.256 nan 8.370 nan 0.000 0.447 192 D N -0.880 119.538 120.400 0.030 0.000 2.378 192 D HA -0.073 4.569 4.640 0.002 0.000 0.227 192 D C 1.187 177.512 176.300 0.042 0.000 1.012 192 D CA 0.852 54.875 54.000 0.039 0.000 0.905 192 D CB -0.406 40.415 40.800 0.034 0.000 0.895 192 D HN 0.293 nan 8.370 nan 0.000 0.532 193 S N -0.585 115.138 115.700 0.038 0.000 2.527 193 S HA -0.013 4.458 4.470 0.002 0.000 0.222 193 S C 0.869 175.498 174.600 0.048 0.000 0.985 193 S CA -0.551 57.672 58.200 0.038 0.000 0.921 193 S CB -0.469 62.750 63.200 0.031 0.000 0.772 193 S HN 0.218 nan 8.310 nan 0.000 0.529 194 L N 3.408 124.666 121.223 0.057 0.000 2.385 194 L HA 0.358 4.699 4.340 0.002 0.000 0.285 194 L C 0.207 177.129 176.870 0.085 0.000 1.125 194 L CA -0.173 54.711 54.840 0.074 0.000 0.890 194 L CB -0.066 42.044 42.059 0.085 0.000 1.251 194 L HN 0.294 nan 8.230 nan 0.000 0.445 195 E N 6.414 126.661 120.200 0.079 0.000 2.417 195 E HA 0.105 4.456 4.350 0.002 0.000 0.261 195 E C -2.173 174.491 176.600 0.105 0.000 1.000 195 E CA -1.405 55.042 56.400 0.079 0.000 0.919 195 E CB 0.603 30.335 29.700 0.053 0.000 0.955 195 E HN 0.423 nan 8.360 nan 0.000 0.455 196 P HA -0.011 nan 4.420 nan 0.000 0.274 196 P C -0.100 177.284 177.300 0.140 0.000 1.237 196 P CA -0.203 62.988 63.100 0.153 0.000 0.793 196 P CB 0.382 32.165 31.700 0.137 0.000 0.977 197 F N 1.693 121.669 119.950 0.044 0.000 2.126 197 F HA -0.219 4.309 4.527 0.001 0.000 0.299 197 F C 1.899 177.676 175.800 -0.039 0.000 1.096 197 F CA 1.528 59.500 58.000 -0.046 0.000 1.255 197 F CB -0.584 38.278 39.000 -0.231 0.000 0.997 197 F HN 0.199 nan 8.300 nan 0.000 0.479 198 F N 1.318 121.206 119.950 -0.103 0.000 2.234 198 F HA -0.105 4.424 4.527 0.004 0.000 0.299 198 F C 1.929 177.625 175.800 -0.173 0.000 1.087 198 F CA 1.965 59.860 58.000 -0.175 0.000 1.340 198 F CB -0.661 38.319 39.000 -0.034 0.000 1.031 198 F HN -0.015 nan 8.300 nan 0.000 0.500 199 D N -0.840 119.566 120.400 0.011 0.000 2.117 199 D HA -0.173 4.468 4.640 0.002 0.000 0.197 199 D C 2.373 178.577 176.300 -0.160 0.000 0.987 199 D CA 1.707 55.693 54.000 -0.023 0.000 0.829 199 D CB -0.234 40.600 40.800 0.057 0.000 0.961 199 D HN 0.153 nan 8.370 nan 0.000 0.460 200 S N 0.172 115.734 115.700 -0.230 0.000 2.368 200 S HA -0.118 4.354 4.470 0.002 0.000 0.225 200 S C 1.793 176.161 174.600 -0.387 0.000 1.030 200 S CA 0.345 58.387 58.200 -0.263 0.000 0.999 200 S CB -0.287 62.763 63.200 -0.249 0.000 0.844 200 S HN 0.181 nan 8.310 nan 0.000 0.459 201 L N 1.962 122.792 121.223 -0.654 0.000 2.012 201 L HA -0.067 4.274 4.340 0.002 0.000 0.210 201 L C 2.174 178.776 176.870 -0.447 0.000 1.073 201 L CA 1.653 56.099 54.840 -0.657 0.000 0.748 201 L CB -0.652 40.848 42.059 -0.932 0.000 0.891 201 L HN 0.133 nan 8.230 nan 0.000 0.431 202 V N -0.402 119.240 119.914 -0.454 0.000 2.358 202 V HA -0.260 3.861 4.120 0.002 0.000 0.246 202 V C 2.555 178.569 176.094 -0.133 0.000 1.047 202 V CA 1.993 64.133 62.300 -0.267 0.000 1.035 202 V CB -0.658 31.050 31.823 -0.191 0.000 0.658 202 V HN 0.450 nan 8.190 nan 0.000 0.452 203 K N -0.257 120.069 120.400 -0.124 0.000 2.097 203 K HA -0.168 4.153 4.320 0.002 0.000 0.205 203 K C 2.127 178.690 176.600 -0.062 0.000 1.050 203 K CA 1.413 57.661 56.287 -0.065 0.000 0.938 203 K CB -0.128 32.338 32.500 -0.057 0.000 0.718 203 K HN 0.541 nan 8.250 nan 0.000 0.442 204 Q N 0.009 119.745 119.800 -0.107 0.000 2.402 204 Q HA -0.001 4.340 4.340 0.002 0.000 0.206 204 Q C 0.707 176.641 176.000 -0.109 0.000 0.919 204 Q CA 0.667 56.411 55.803 -0.097 0.000 0.923 204 Q CB 0.807 29.476 28.738 -0.115 0.000 1.048 204 Q HN 0.318 nan 8.270 nan 0.000 0.515 205 T N -4.012 110.472 114.554 -0.117 0.000 2.807 205 T HA 0.267 4.619 4.350 0.002 0.000 0.277 205 T C 0.169 174.868 174.700 -0.001 0.000 1.006 205 T CA -0.747 61.276 62.100 -0.128 0.000 1.006 205 T CB 0.928 69.716 68.868 -0.133 0.000 1.274 205 T HN 0.108 nan 8.240 nan 0.000 0.569 206 H N -1.014 118.026 119.070 -0.050 0.000 2.526 206 H HA 0.375 4.934 4.556 0.005 0.000 0.274 206 H C 0.210 175.522 175.328 -0.027 0.000 0.999 206 H CA -0.597 55.432 56.048 -0.031 0.000 1.157 206 H CB 0.285 30.038 29.762 -0.015 0.000 1.407 206 H HN 0.195 nan 8.280 nan 0.000 0.568 207 V N 3.560 123.508 119.914 0.055 0.000 2.540 207 V HA -0.021 4.100 4.120 0.002 0.000 0.297 207 V C -1.766 174.349 176.094 0.036 0.000 1.024 207 V CA -1.226 61.088 62.300 0.023 0.000 1.105 207 V CB 0.481 32.268 31.823 -0.060 0.000 0.938 207 V HN 0.186 nan 8.190 nan 0.000 0.482 208 P HA 0.047 nan 4.420 nan 0.000 0.269 208 P C -0.065 177.339 177.300 0.174 0.000 1.209 208 P CA -0.227 62.936 63.100 0.105 0.000 0.776 208 P CB 0.296 32.061 31.700 0.108 0.000 0.876 209 N N 2.768 121.580 118.700 0.187 0.000 3.178 209 N HA 0.187 4.928 4.740 0.002 0.000 0.300 209 N C -0.845 174.879 175.510 0.357 0.000 1.242 209 N CA 0.134 53.373 53.050 0.315 0.000 1.192 209 N CB -1.201 37.426 38.487 0.232 0.000 1.463 209 N HN 0.372 nan 8.380 nan 0.000 0.539 210 L N 0.510 121.992 121.223 0.431 0.000 2.672 210 L HA 0.616 4.958 4.340 0.002 0.000 0.256 210 L C -1.878 175.163 176.870 0.286 0.000 0.946 210 L CA -0.937 54.029 54.840 0.209 0.000 0.889 210 L CB 1.071 43.188 42.059 0.096 0.000 1.441 210 L HN 0.072 nan 8.230 nan 0.000 0.418 211 F N 0.945 120.874 119.950 -0.036 0.000 2.643 211 F HA 0.932 5.460 4.527 0.002 0.000 0.314 211 F C -0.968 174.793 175.800 -0.065 0.000 1.096 211 F CA -0.366 57.604 58.000 -0.050 0.000 0.953 211 F CB 1.639 40.519 39.000 -0.201 0.000 1.345 211 F HN 0.576 nan 8.300 nan 0.000 0.468 212 S N 1.429 117.181 115.700 0.087 0.000 2.570 212 S HA 0.857 5.329 4.470 0.002 0.000 0.286 212 S C -1.557 173.039 174.600 -0.007 0.000 1.099 212 S CA -0.851 57.259 58.200 -0.149 0.000 0.913 212 S CB 1.960 64.899 63.200 -0.435 0.000 1.085 212 S HN 0.860 nan 8.310 nan 0.000 0.480 213 L N 1.686 122.842 121.223 -0.112 0.000 2.381 213 L HA 0.539 4.880 4.340 0.002 0.000 0.274 213 L C -0.496 176.348 176.870 -0.043 0.000 0.988 213 L CA -0.348 54.481 54.840 -0.018 0.000 0.824 213 L CB 2.067 44.147 42.059 0.036 0.000 1.263 213 L HN 0.779 nan 8.230 nan 0.000 0.410 214 Q N 5.216 125.056 119.800 0.067 0.000 2.462 214 Q HA 0.469 4.811 4.340 0.002 0.000 0.247 214 Q C -1.596 174.369 176.000 -0.058 0.000 1.044 214 Q CA -0.549 55.328 55.803 0.123 0.000 0.803 214 Q CB 1.065 29.960 28.738 0.262 0.000 1.190 214 Q HN 0.618 nan 8.270 nan 0.000 0.507 215 L N 3.201 124.322 121.223 -0.169 0.000 2.289 215 L HA 0.521 4.862 4.340 0.002 0.000 0.285 215 L C -0.233 176.540 176.870 -0.160 0.000 1.049 215 L CA -0.714 53.863 54.840 -0.439 0.000 0.804 215 L CB 1.132 42.758 42.059 -0.723 0.000 1.195 215 L HN 0.648 nan 8.230 nan 0.000 0.428 231 V N -0.126 119.744 119.914 -0.072 0.000 3.113 231 V HA 1.111 5.232 4.120 0.002 0.000 0.316 231 V C 0.446 176.539 176.094 -0.000 0.000 1.125 231 V CA -0.023 62.258 62.300 -0.032 0.000 1.026 231 V CB 1.246 33.022 31.823 -0.078 0.000 1.080 231 V HN 1.661 nan 8.190 nan 0.000 0.444 232 G N -1.490 107.378 108.800 0.114 0.000 2.788 232 G HA2 0.960 4.921 3.960 0.002 0.000 0.293 232 G HA3 0.960 4.921 3.960 0.002 0.000 0.293 232 G C -0.375 174.618 174.900 0.156 0.000 1.392 232 G CA -0.226 44.934 45.100 0.100 0.000 0.810 232 G HN 1.905 nan 8.290 nan 0.000 0.508 233 G N -1.659 107.179 108.800 0.062 0.000 2.333 233 G HA2 0.551 4.512 3.960 0.002 0.000 0.288 233 G HA3 0.551 4.512 3.960 0.002 0.000 0.288 233 G C -1.363 173.541 174.900 0.007 0.000 1.286 233 G CA 0.205 45.311 45.100 0.010 0.000 0.865 233 G HN 1.302 nan 8.290 nan 0.000 0.506 234 S N -0.320 115.389 115.700 0.014 0.000 2.547 234 S HA 0.672 5.143 4.470 0.002 0.000 0.281 234 S C -0.495 174.140 174.600 0.058 0.000 1.118 234 S CA -0.492 57.736 58.200 0.047 0.000 0.947 234 S CB 1.697 64.946 63.200 0.081 0.000 1.053 234 S HN 0.820 nan 8.310 nan 0.000 0.482 235 M N 4.638 124.272 119.600 0.056 0.000 2.072 235 M HA 0.489 4.970 4.480 0.002 0.000 0.331 235 M C -1.702 174.668 176.300 0.118 0.000 1.004 235 M CA -0.674 54.668 55.300 0.070 0.000 0.952 235 M CB 0.199 32.804 32.600 0.007 0.000 1.511 235 M HN 0.434 nan 8.290 nan 0.000 0.422 236 I N 6.976 127.647 120.570 0.169 0.000 2.297 236 I HA 0.311 4.482 4.170 0.002 0.000 0.291 236 I C -0.084 176.165 176.117 0.219 0.000 1.033 236 I CA -0.433 60.978 61.300 0.185 0.000 1.253 236 I CB 0.354 38.486 38.000 0.220 0.000 1.396 236 I HN 0.736 nan 8.210 nan 0.000 0.476 237 I N 5.233 125.931 120.570 0.212 0.000 2.342 237 I HA 0.372 4.543 4.170 0.002 0.000 0.291 237 I C 1.222 177.487 176.117 0.248 0.000 1.010 237 I CA 0.028 61.499 61.300 0.285 0.000 1.308 237 I CB 1.330 39.480 38.000 0.249 0.000 1.400 237 I HN 0.863 nan 8.210 nan 0.000 0.488 238 G N 4.101 113.086 108.800 0.308 0.000 2.176 238 G HA2 -0.119 3.843 3.960 0.002 0.000 0.253 238 G HA3 -0.119 3.843 3.960 0.002 0.000 0.253 238 G C 0.248 175.252 174.900 0.175 0.000 0.979 238 G CA -0.149 45.085 45.100 0.224 0.000 0.641 238 G HN 1.188 nan 8.290 nan 0.000 0.530 239 G N -1.305 107.599 108.800 0.174 0.000 2.489 239 G HA2 0.591 4.552 3.960 0.002 0.000 0.305 239 G HA3 0.591 4.552 3.960 0.002 0.000 0.305 239 G C -1.531 173.456 174.900 0.145 0.000 1.311 239 G CA -0.447 44.738 45.100 0.143 0.000 0.813 239 G HN 0.744 nan 8.290 nan 0.000 0.480 240 I N 1.014 121.667 120.570 0.138 0.000 2.406 240 I HA 0.308 4.479 4.170 0.002 0.000 0.290 240 I C -1.235 174.945 176.117 0.105 0.000 0.999 240 I CA -0.626 60.762 61.300 0.147 0.000 1.124 240 I CB 2.124 40.153 38.000 0.047 0.000 1.289 240 I HN 0.316 nan 8.210 nan 0.000 0.441 241 D N 5.610 126.093 120.400 0.139 0.000 2.412 241 D HA 0.167 4.808 4.640 0.002 0.000 0.224 241 D C 1.022 177.250 176.300 -0.120 0.000 1.093 241 D CA -0.133 53.888 54.000 0.034 0.000 0.850 241 D CB 0.679 41.505 40.800 0.043 0.000 1.046 241 D HN 0.478 nan 8.370 nan 0.000 0.507 242 H N 1.518 120.553 119.070 -0.057 0.000 2.521 242 H HA -0.083 4.474 4.556 0.002 0.000 0.286 242 H C 1.745 176.811 175.328 -0.437 0.000 1.034 242 H CA 1.034 56.899 56.048 -0.305 0.000 1.278 242 H CB 0.399 30.022 29.762 -0.231 0.000 1.386 242 H HN 0.388 nan 8.280 nan 0.000 0.567 243 S N 0.479 116.086 115.700 -0.154 0.000 2.555 243 S HA 0.011 4.482 4.470 0.002 0.000 0.230 243 S C 1.806 176.285 174.600 -0.202 0.000 0.978 243 S CA 0.201 58.305 58.200 -0.160 0.000 0.934 243 S CB -0.354 62.796 63.200 -0.083 0.000 0.766 243 S HN 0.300 nan 8.310 nan 0.000 0.533 244 L N 0.150 121.196 121.223 -0.294 0.000 2.585 244 L HA 0.359 4.700 4.340 0.002 0.000 0.226 244 L C 0.306 177.022 176.870 -0.256 0.000 1.113 244 L CA -0.226 54.429 54.840 -0.308 0.000 0.876 244 L CB -0.190 41.578 42.059 -0.484 0.000 1.072 244 L HN 0.581 nan 8.230 nan 0.000 0.468 245 Y N -2.100 117.986 120.300 -0.358 0.000 2.615 245 Y HA 0.676 5.227 4.550 0.002 0.000 0.341 245 Y C -0.367 175.466 175.900 -0.112 0.000 1.089 245 Y CA -1.391 56.589 58.100 -0.201 0.000 1.049 245 Y CB 1.032 39.391 38.460 -0.170 0.000 1.296 245 Y HN -0.089 nan 8.280 nan 0.000 0.470 246 T N -0.963 113.618 114.554 0.046 0.000 2.930 246 T HA 0.802 5.154 4.350 0.002 0.000 0.290 246 T C 0.397 175.176 174.700 0.131 0.000 1.052 246 T CA -0.272 61.806 62.100 -0.037 0.000 1.017 246 T CB 1.085 69.895 68.868 -0.096 0.000 1.137 246 T HN 2.310 nan 8.240 nan 0.000 0.511 247 G N 1.317 110.159 108.800 0.071 0.000 2.598 247 G HA2 -0.090 3.871 3.960 0.002 0.000 0.244 247 G HA3 -0.090 3.871 3.960 0.002 0.000 0.244 247 G C -0.159 174.853 174.900 0.187 0.000 1.302 247 G CA -0.261 44.908 45.100 0.114 0.000 0.903 247 G HN 1.264 nan 8.290 nan 0.000 0.575 248 S N -0.501 115.285 115.700 0.144 0.000 2.586 248 S HA 0.599 5.070 4.470 0.002 0.000 0.274 248 S C 0.480 175.048 174.600 -0.052 0.000 1.281 248 S CA -0.498 57.711 58.200 0.015 0.000 1.035 248 S CB 1.352 64.470 63.200 -0.137 0.000 0.962 248 S HN 0.623 nan 8.310 nan 0.000 0.512 249 L N 2.530 123.611 121.223 -0.236 0.000 2.265 249 L HA 0.352 4.693 4.340 0.002 0.000 0.288 249 L C -1.092 175.378 176.870 -0.667 0.000 1.058 249 L CA -0.286 54.282 54.840 -0.453 0.000 0.809 249 L CB 0.473 42.211 42.059 -0.536 0.000 1.179 249 L HN 0.666 nan 8.230 nan 0.000 0.429 250 W N 3.118 124.009 121.300 -0.683 0.000 2.520 250 W HA 0.426 5.087 4.660 0.002 0.000 0.323 250 W C -0.652 175.262 176.519 -1.007 0.000 1.062 250 W CA -0.218 56.574 57.345 -0.921 0.000 1.215 250 W CB 1.004 29.569 29.460 -1.492 0.000 1.340 250 W HN 0.236 nan 8.180 nan 0.000 0.516 251 Y N 1.625 121.790 120.300 -0.225 0.000 2.360 251 Y HA 0.479 5.030 4.550 0.002 0.000 0.337 251 Y C 0.561 176.649 175.900 0.314 0.000 1.039 251 Y CA -0.713 57.399 58.100 0.020 0.000 1.109 251 Y CB 2.107 40.556 38.460 -0.018 0.000 1.201 251 Y HN 0.156 nan 8.280 nan 0.000 0.458 252 T N 5.190 120.083 114.554 0.565 0.000 2.856 252 T HA 0.487 4.838 4.350 0.002 0.000 0.283 252 T C -2.864 172.022 174.700 0.310 0.000 1.008 252 T CA -2.696 59.693 62.100 0.481 0.000 0.997 252 T CB 1.035 70.151 68.868 0.413 0.000 0.992 252 T HN 0.231 nan 8.240 nan 0.000 0.454 253 P HA 0.263 nan 4.420 nan 0.000 0.271 253 P C -0.458 176.953 177.300 0.184 0.000 1.216 253 P CA -0.175 63.032 63.100 0.180 0.000 0.776 253 P CB 0.247 32.034 31.700 0.144 0.000 0.881 254 I N 3.672 124.352 120.570 0.183 0.000 2.421 254 I HA 0.118 4.289 4.170 0.002 0.000 0.291 254 I C 1.927 178.140 176.117 0.161 0.000 1.089 254 I CA 0.049 61.475 61.300 0.210 0.000 1.354 254 I CB 0.488 38.640 38.000 0.254 0.000 1.413 254 I HN 0.418 nan 8.210 nan 0.000 0.513 255 R N 6.224 126.831 120.500 0.178 0.000 2.075 255 R HA 0.033 4.374 4.340 0.002 0.000 0.232 255 R C 0.800 177.167 176.300 0.112 0.000 1.126 255 R CA 1.263 57.450 56.100 0.144 0.000 0.963 255 R CB 0.251 30.652 30.300 0.170 0.000 0.858 255 R HN 0.629 nan 8.270 nan 0.000 0.435 256 R N -0.001 120.596 120.500 0.162 0.000 2.626 256 R HA 0.140 4.482 4.340 0.002 0.000 0.274 256 R C -1.495 174.882 176.300 0.129 0.000 1.031 256 R CA -0.533 55.614 56.100 0.078 0.000 0.898 256 R CB 1.649 31.943 30.300 -0.010 0.000 1.222 256 R HN 0.125 nan 8.270 nan 0.000 0.455 257 E N 4.895 125.008 120.200 -0.146 0.000 1.932 257 E HA 0.098 4.449 4.350 0.002 0.000 0.259 257 E C -0.242 176.255 176.600 -0.171 0.000 1.099 257 E CA -0.092 55.962 56.400 -0.575 0.000 0.970 257 E CB 0.297 29.356 29.700 -1.068 0.000 1.143 257 E HN 0.501 nan 8.360 nan 0.000 0.441 258 W N 1.640 122.839 121.300 -0.168 0.000 4.714 258 W HA 0.185 4.846 4.660 0.002 0.000 0.177 258 W C -0.202 176.236 176.519 -0.135 0.000 2.961 258 W CA -0.253 57.022 57.345 -0.118 0.000 1.926 258 W CB -0.656 28.703 29.460 -0.168 0.000 1.627 258 W HN 0.041 nan 8.180 nan 0.000 0.726 259 Y N 0.785 120.865 120.300 -0.368 0.000 2.260 259 Y HA 0.245 4.797 4.550 0.002 0.000 0.339 259 Y C 0.019 175.855 175.900 -0.107 0.000 1.317 259 Y CA -0.369 57.533 58.100 -0.330 0.000 1.514 259 Y CB -0.170 37.955 38.460 -0.559 0.000 1.382 259 Y HN -0.157 nan 8.280 nan 0.000 0.581 260 Y N 0.844 121.345 120.300 0.336 0.000 2.568 260 Y HA 0.093 4.645 4.550 0.002 0.000 0.338 260 Y C 0.470 176.523 175.900 0.255 0.000 1.245 260 Y CA -0.253 58.060 58.100 0.356 0.000 1.667 260 Y CB -0.364 38.327 38.460 0.384 0.000 1.568 260 Y HN 0.418 nan 8.280 nan 0.000 0.471 261 E N 3.091 123.495 120.200 0.341 0.000 2.259 261 E HA 0.464 4.816 4.350 0.002 0.000 0.281 261 E C -0.754 176.002 176.600 0.261 0.000 1.027 261 E CA -0.578 55.994 56.400 0.287 0.000 0.838 261 E CB 0.842 30.794 29.700 0.419 0.000 1.066 261 E HN 0.430 nan 8.360 nan 0.000 0.401 262 V N 1.682 121.717 119.914 0.202 0.000 3.164 262 V HA 0.608 4.730 4.120 0.002 0.000 0.313 262 V C -0.709 175.462 176.094 0.128 0.000 1.188 262 V CA -1.044 61.355 62.300 0.166 0.000 1.058 262 V CB 1.837 33.749 31.823 0.148 0.000 1.110 262 V HN 0.529 nan 8.190 nan 0.000 0.453 263 I N 1.905 122.532 120.570 0.095 0.000 2.418 263 I HA 0.506 4.678 4.170 0.002 0.000 0.287 263 I C -0.390 175.740 176.117 0.021 0.000 1.008 263 I CA -0.550 60.799 61.300 0.082 0.000 1.104 263 I CB 1.462 39.519 38.000 0.094 0.000 1.264 263 I HN 0.592 nan 8.210 nan 0.000 0.438 264 I N 6.490 127.080 120.570 0.033 0.000 2.342 264 I HA 0.157 4.328 4.170 0.002 0.000 0.291 264 I C 1.231 177.391 176.117 0.071 0.000 1.010 264 I CA -0.261 61.026 61.300 -0.022 0.000 1.308 264 I CB 1.638 39.605 38.000 -0.054 0.000 1.400 264 I HN 0.493 nan 8.210 nan 0.000 0.488 265 V N 2.794 122.718 119.914 0.017 0.000 3.661 265 V HA 0.399 4.520 4.120 0.002 0.000 0.271 265 V C 0.590 176.718 176.094 0.056 0.000 1.315 265 V CA 0.146 62.488 62.300 0.071 0.000 1.072 265 V CB -0.072 31.764 31.823 0.020 0.000 0.830 265 V HN 0.860 nan 8.190 nan 0.000 0.443 266 R N -0.453 119.985 120.500 -0.103 0.000 2.604 266 R HA 0.672 5.013 4.340 0.002 0.000 0.261 266 R C -2.403 173.675 176.300 -0.370 0.000 1.080 266 R CA -0.372 55.577 56.100 -0.251 0.000 0.917 266 R CB 2.645 32.618 30.300 -0.544 0.000 1.252 266 R HN 0.076 nan 8.270 nan 0.000 0.456 267 V N 2.855 122.491 119.914 -0.463 0.000 2.638 267 V HA 0.469 4.590 4.120 0.002 0.000 0.306 267 V C -0.757 175.253 176.094 -0.139 0.000 1.052 267 V CA -0.739 61.359 62.300 -0.338 0.000 0.885 267 V CB 1.948 33.439 31.823 -0.554 0.000 0.999 267 V HN 0.776 nan 8.190 nan 0.000 0.424 268 E N 4.389 124.566 120.200 -0.038 0.000 2.256 268 E HA 0.624 4.975 4.350 0.002 0.000 0.267 268 E C -1.415 175.184 176.600 -0.002 0.000 0.892 268 E CA -0.842 55.552 56.400 -0.009 0.000 0.775 268 E CB 2.727 32.452 29.700 0.042 0.000 1.207 268 E HN 0.396 nan 8.360 nan 0.000 0.420 269 I N 2.966 123.540 120.570 0.006 0.000 2.410 269 I HA 0.189 4.360 4.170 0.002 0.000 0.286 269 I C -0.126 176.017 176.117 0.044 0.000 1.009 269 I CA -0.703 60.614 61.300 0.028 0.000 1.111 269 I CB 0.957 38.967 38.000 0.015 0.000 1.262 269 I HN 0.599 nan 8.210 nan 0.000 0.443 270 N N 5.071 123.814 118.700 0.071 0.000 2.714 270 N HA -0.218 4.523 4.740 0.002 0.000 0.252 270 N C 1.194 176.731 175.510 0.045 0.000 1.014 270 N CA 1.388 54.479 53.050 0.068 0.000 0.735 270 N CB -0.677 37.852 38.487 0.070 0.000 0.924 270 N HN 1.123 nan 8.380 nan 0.000 0.540 271 G N -1.848 106.976 108.800 0.040 0.000 2.205 271 G HA2 -0.331 3.630 3.960 0.002 0.000 0.261 271 G HA3 -0.331 3.630 3.960 0.002 0.000 0.261 271 G C -0.215 174.692 174.900 0.012 0.000 0.980 271 G CA 0.484 45.603 45.100 0.031 0.000 0.632 271 G HN 0.461 nan 8.290 nan 0.000 0.533 272 Q N 1.143 120.948 119.800 0.008 0.000 2.296 272 Q HA 0.372 4.714 4.340 0.002 0.000 0.257 272 Q C -0.307 175.683 176.000 -0.017 0.000 0.942 272 Q CA -0.510 55.290 55.803 -0.005 0.000 0.939 272 Q CB 1.573 30.309 28.738 -0.002 0.000 1.198 272 Q HN 0.433 nan 8.270 nan 0.000 0.429 273 D N 2.226 122.606 120.400 -0.033 0.000 2.455 273 D HA -0.043 4.598 4.640 0.002 0.000 0.241 273 D C 0.857 177.153 176.300 -0.007 0.000 1.138 273 D CA 0.154 54.129 54.000 -0.042 0.000 0.877 273 D CB 0.869 41.632 40.800 -0.062 0.000 1.187 273 D HN 0.498 nan 8.370 nan 0.000 0.451 274 L N 2.898 124.135 121.223 0.023 0.000 2.465 274 L HA -0.031 4.310 4.340 0.002 0.000 0.224 274 L C 0.864 177.770 176.870 0.060 0.000 1.145 274 L CA 0.339 55.213 54.840 0.058 0.000 0.834 274 L CB -0.439 41.696 42.059 0.126 0.000 0.944 274 L HN 0.586 nan 8.230 nan 0.000 0.451 275 K N 0.964 121.396 120.400 0.053 0.000 3.974 275 K HA -0.185 4.137 4.320 0.002 0.000 0.280 275 K C -0.387 176.216 176.600 0.005 0.000 0.949 275 K CA 0.592 56.891 56.287 0.019 0.000 0.817 275 K CB -1.005 31.493 32.500 -0.003 0.000 1.535 275 K HN 0.261 nan 8.250 nan 0.000 0.444 276 M N 0.948 120.546 119.600 -0.004 0.000 2.433 276 M HA 0.182 4.663 4.480 0.002 0.000 0.290 276 M C -0.835 175.346 176.300 -0.199 0.000 1.173 276 M CA -0.811 54.419 55.300 -0.117 0.000 0.905 276 M CB 1.695 34.183 32.600 -0.186 0.000 1.692 276 M HN 0.183 nan 8.290 nan 0.000 0.462 277 D N 2.367 122.656 120.400 -0.185 0.000 2.531 277 D HA -0.017 4.624 4.640 0.002 0.000 0.239 277 D C 1.180 177.298 176.300 -0.304 0.000 1.144 277 D CA 0.106 54.005 54.000 -0.169 0.000 0.869 277 D CB 0.939 41.669 40.800 -0.117 0.000 1.160 277 D HN 0.889 nan 8.370 nan 0.000 0.484 278 c N 3.703 122.185 118.600 -0.196 0.000 2.437 278 c HA 0.022 4.593 4.570 0.002 0.000 0.283 278 c C 2.067 176.094 174.090 -0.105 0.000 1.424 278 c CA -0.136 56.090 56.329 -0.173 0.000 1.782 278 c CB -0.646 41.920 42.510 0.093 0.000 1.833 278 c HN 0.605 nan 8.230 nan 0.000 0.532 279 K N 1.020 121.387 120.400 -0.055 0.000 2.209 279 K HA -0.099 4.222 4.320 0.002 0.000 0.204 279 K C 2.106 178.772 176.600 0.110 0.000 1.048 279 K CA 1.415 57.747 56.287 0.076 0.000 0.940 279 K CB -0.147 32.396 32.500 0.071 0.000 0.729 279 K HN 0.587 nan 8.250 nan 0.000 0.451 280 E N 0.110 120.251 120.200 -0.099 0.000 2.204 280 E HA -0.173 4.179 4.350 0.002 0.000 0.195 280 E C 1.699 178.298 176.600 -0.002 0.000 0.990 280 E CA 1.218 57.572 56.400 -0.078 0.000 0.821 280 E CB -0.162 29.401 29.700 -0.229 0.000 0.750 280 E HN 0.559 nan 8.360 nan 0.000 0.477 281 Y N 0.661 121.017 120.300 0.094 0.000 2.509 281 Y HA -0.009 4.542 4.550 0.002 0.000 0.293 281 Y C 1.466 177.403 175.900 0.061 0.000 1.133 281 Y CA 0.288 58.423 58.100 0.059 0.000 1.283 281 Y CB 0.220 38.697 38.460 0.029 0.000 1.001 281 Y HN 0.012 nan 8.280 nan 0.000 0.555 282 N N -0.993 117.840 118.700 0.222 0.000 2.291 282 N HA -0.012 4.730 4.740 0.002 0.000 0.244 282 N C -0.961 174.636 175.510 0.144 0.000 1.216 282 N CA -0.167 52.990 53.050 0.178 0.000 0.879 282 N CB 0.187 38.797 38.487 0.205 0.000 1.167 282 N HN 0.321 nan 8.380 nan 0.000 0.515 283 Y N 3.187 123.429 120.300 -0.096 0.000 2.486 283 Y HA 0.055 4.607 4.550 0.002 0.000 0.348 283 Y C 0.747 176.465 175.900 -0.303 0.000 1.000 283 Y CA -0.106 57.696 58.100 -0.498 0.000 1.253 283 Y CB 0.514 38.633 38.460 -0.568 0.000 1.140 283 Y HN 0.045 nan 8.280 nan 0.000 0.526 284 D N 4.657 124.693 120.400 -0.607 0.000 2.433 284 D HA 0.070 4.712 4.640 0.002 0.000 0.211 284 D C -0.627 175.704 176.300 0.051 0.000 1.114 284 D CA -0.083 53.742 54.000 -0.291 0.000 0.837 284 D CB 0.406 41.087 40.800 -0.199 0.000 0.984 284 D HN 0.627 nan 8.370 nan 0.000 0.505 285 K N -0.812 119.591 120.400 0.005 0.000 2.568 285 K HA 0.565 4.886 4.320 0.002 0.000 0.273 285 K C -1.540 175.070 176.600 0.017 0.000 0.951 285 K CA -0.737 55.618 56.287 0.113 0.000 0.854 285 K CB 1.773 34.389 32.500 0.193 0.000 1.424 285 K HN -0.199 nan 8.250 nan 0.000 0.427 286 S N 1.649 117.388 115.700 0.064 0.000 2.482 286 S HA 0.691 5.162 4.470 0.002 0.000 0.303 286 S C -0.397 174.226 174.600 0.037 0.000 1.091 286 S CA -0.853 57.364 58.200 0.027 0.000 1.057 286 S CB 0.623 63.857 63.200 0.057 0.000 1.031 286 S HN 0.612 nan 8.310 nan 0.000 0.485 287 I N -0.969 119.600 120.570 -0.001 0.000 3.074 287 I HA 0.791 4.962 4.170 0.002 0.000 0.310 287 I C -1.393 174.781 176.117 0.096 0.000 1.153 287 I CA -1.286 60.043 61.300 0.047 0.000 0.993 287 I CB 1.881 39.836 38.000 -0.075 0.000 1.237 287 I HN 0.270 nan 8.210 nan 0.000 0.443 288 V N 2.474 122.508 119.914 0.199 0.000 2.370 288 V HA 0.443 4.565 4.120 0.002 0.000 0.283 288 V C -0.993 175.251 176.094 0.250 0.000 1.023 288 V CA 0.028 62.460 62.300 0.219 0.000 0.857 288 V CB 1.012 32.971 31.823 0.227 0.000 0.985 288 V HN 0.752 nan 8.190 nan 0.000 0.443 289 D N 2.905 123.404 120.400 0.164 0.000 2.358 289 D HA 0.208 4.849 4.640 0.002 0.000 0.253 289 D C 1.039 177.392 176.300 0.089 0.000 1.288 289 D CA -0.075 53.996 54.000 0.120 0.000 0.950 289 D CB 1.904 42.735 40.800 0.051 0.000 1.197 289 D HN 0.484 nan 8.370 nan 0.000 0.550 290 S N 1.236 116.978 115.700 0.070 0.000 2.515 290 S HA 0.013 4.484 4.470 0.002 0.000 0.231 290 S C 1.771 176.389 174.600 0.030 0.000 0.987 290 S CA 0.707 58.932 58.200 0.041 0.000 0.936 290 S CB 0.142 63.329 63.200 -0.023 0.000 0.766 290 S HN 0.386 nan 8.310 nan 0.000 0.528 291 G N 0.323 109.125 108.800 0.004 0.000 2.939 291 G HA2 0.244 4.205 3.960 0.002 0.000 0.210 291 G HA3 0.244 4.205 3.960 0.002 0.000 0.210 291 G C 0.230 175.114 174.900 -0.026 0.000 1.160 291 G CA 0.042 45.116 45.100 -0.043 0.000 0.770 291 G HN 0.480 nan 8.290 nan 0.000 0.543 292 T N 0.365 114.925 114.554 0.010 0.000 2.794 292 T HA 0.379 4.731 4.350 0.002 0.000 0.280 292 T C 1.319 176.041 174.700 0.036 0.000 0.987 292 T CA -0.318 61.790 62.100 0.013 0.000 0.993 292 T CB 1.932 70.802 68.868 0.003 0.000 0.939 292 T HN -0.044 nan 8.240 nan 0.000 0.449 293 T N 3.216 117.790 114.554 0.034 0.000 2.732 293 T HA -0.011 4.340 4.350 0.002 0.000 0.261 293 T C 1.085 175.813 174.700 0.047 0.000 1.040 293 T CA 0.923 63.054 62.100 0.051 0.000 1.145 293 T CB -0.077 68.816 68.868 0.041 0.000 0.866 293 T HN 0.408 nan 8.240 nan 0.000 0.427 294 N N 1.228 119.939 118.700 0.018 0.000 2.445 294 N HA 0.336 5.078 4.740 0.002 0.000 0.264 294 N C -0.702 174.807 175.510 -0.002 0.000 1.227 294 N CA -0.712 52.335 53.050 -0.004 0.000 0.963 294 N CB 0.314 38.778 38.487 -0.040 0.000 1.188 294 N HN 0.090 nan 8.380 nan 0.000 0.491 295 L N 1.436 122.651 121.223 -0.015 0.000 2.385 295 L HA 0.212 4.553 4.340 0.002 0.000 0.281 295 L C -0.162 176.689 176.870 -0.032 0.000 1.106 295 L CA 0.260 55.090 54.840 -0.017 0.000 0.856 295 L CB -0.263 41.782 42.059 -0.024 0.000 1.186 295 L HN 0.339 nan 8.230 nan 0.000 0.453 296 R N 6.083 126.564 120.500 -0.031 0.000 2.393 296 R HA 0.681 5.022 4.340 0.002 0.000 0.310 296 R C -1.196 175.091 176.300 -0.020 0.000 0.968 296 R CA -0.759 55.314 56.100 -0.045 0.000 0.867 296 R CB 1.395 31.652 30.300 -0.072 0.000 1.124 296 R HN 0.606 nan 8.270 nan 0.000 0.450 297 L N 3.576 124.808 121.223 0.015 0.000 2.354 297 L HA 0.530 4.871 4.340 0.002 0.000 0.269 297 L C -2.330 174.573 176.870 0.055 0.000 1.005 297 L CA -2.744 52.139 54.840 0.072 0.000 0.819 297 L CB 2.322 44.489 42.059 0.180 0.000 1.311 297 L HN 0.283 nan 8.230 nan 0.000 0.423 298 P HA -0.001 nan 4.420 nan 0.000 0.267 298 P C 0.167 177.551 177.300 0.140 0.000 1.200 298 P CA -0.150 62.988 63.100 0.063 0.000 0.772 298 P CB 0.691 32.456 31.700 0.107 0.000 0.855 299 K N 3.737 124.211 120.400 0.124 0.000 2.059 299 K HA -0.271 4.051 4.320 0.002 0.000 0.212 299 K C 1.789 178.512 176.600 0.205 0.000 1.050 299 K CA 1.936 58.322 56.287 0.165 0.000 0.927 299 K CB -0.166 32.405 32.500 0.118 0.000 0.714 299 K HN 0.267 nan 8.250 nan 0.000 0.447 300 K N 0.238 120.730 120.400 0.153 0.000 2.097 300 K HA -0.117 4.204 4.320 0.002 0.000 0.206 300 K C 1.826 178.498 176.600 0.121 0.000 1.049 300 K CA 1.499 57.853 56.287 0.112 0.000 0.933 300 K CB 0.111 32.654 32.500 0.072 0.000 0.717 300 K HN 0.062 nan 8.250 nan 0.000 0.442 301 V N 0.909 120.919 119.914 0.161 0.000 2.407 301 V HA -0.177 3.944 4.120 0.002 0.000 0.245 301 V C 2.002 178.194 176.094 0.163 0.000 1.041 301 V CA 1.524 63.933 62.300 0.182 0.000 1.040 301 V CB -0.629 31.343 31.823 0.248 0.000 0.671 301 V HN 0.317 nan 8.190 nan 0.000 0.455 302 F N 1.598 121.586 119.950 0.064 0.000 2.095 302 F HA -0.178 4.350 4.527 0.002 0.000 0.298 302 F C 2.471 178.305 175.800 0.056 0.000 1.104 302 F CA 1.936 59.971 58.000 0.058 0.000 1.232 302 F CB -0.174 38.860 39.000 0.056 0.000 0.987 302 F HN 0.117 nan 8.300 nan 0.000 0.475 303 E N 0.616 120.837 120.200 0.035 0.000 2.077 303 E HA -0.168 4.184 4.350 0.002 0.000 0.193 303 E C 2.431 178.945 176.600 -0.143 0.000 0.989 303 E CA 1.200 57.547 56.400 -0.088 0.000 0.800 303 E CB -0.917 28.814 29.700 0.052 0.000 0.746 303 E HN 0.510 nan 8.360 nan 0.000 0.452 304 A N 1.388 124.170 122.820 -0.062 0.000 1.930 304 A HA -0.010 4.311 4.320 0.002 0.000 0.217 304 A C 2.397 179.924 177.584 -0.096 0.000 1.175 304 A CA 1.824 53.827 52.037 -0.057 0.000 0.627 304 A CB -0.449 18.555 19.000 0.007 0.000 0.815 304 A HN 0.257 nan 8.150 nan 0.000 0.443 305 A N -0.538 122.217 122.820 -0.109 0.000 1.898 305 A HA 0.038 4.359 4.320 0.002 0.000 0.216 305 A C 2.201 179.671 177.584 -0.191 0.000 1.181 305 A CA 1.655 53.623 52.037 -0.116 0.000 0.620 305 A CB -0.889 18.061 19.000 -0.084 0.000 0.819 305 A HN 0.359 nan 8.150 nan 0.000 0.442 306 V N 0.516 120.220 119.914 -0.350 0.000 2.343 306 V HA -0.285 3.836 4.120 0.002 0.000 0.247 306 V C 2.545 178.351 176.094 -0.480 0.000 1.051 306 V CA 2.389 64.405 62.300 -0.473 0.000 1.036 306 V CB -0.682 30.743 31.823 -0.664 0.000 0.654 306 V HN 0.717 nan 8.190 nan 0.000 0.451 307 K N -0.134 120.064 120.400 -0.336 0.000 2.063 307 K HA -0.226 4.095 4.320 0.002 0.000 0.208 307 K C 2.447 178.920 176.600 -0.210 0.000 1.048 307 K CA 1.963 58.093 56.287 -0.262 0.000 0.928 307 K CB -0.292 32.108 32.500 -0.167 0.000 0.713 307 K HN 0.401 nan 8.250 nan 0.000 0.442 308 S N 0.230 115.836 115.700 -0.156 0.000 2.387 308 S HA -0.005 4.466 4.470 0.002 0.000 0.226 308 S C 1.863 176.422 174.600 -0.067 0.000 1.026 308 S CA 0.785 58.930 58.200 -0.090 0.000 0.972 308 S CB -0.165 63.003 63.200 -0.054 0.000 0.814 308 S HN 0.348 nan 8.310 nan 0.000 0.477 309 I N 1.011 121.533 120.570 -0.081 0.000 2.315 309 I HA -0.135 4.036 4.170 0.002 0.000 0.248 309 I C 2.506 178.618 176.117 -0.010 0.000 1.117 309 I CA 1.035 62.361 61.300 0.043 0.000 1.404 309 I CB -0.240 37.858 38.000 0.164 0.000 1.071 309 I HN 0.220 nan 8.210 nan 0.000 0.419 310 K N 1.001 121.214 120.400 -0.313 0.000 2.032 310 K HA -0.170 4.151 4.320 0.002 0.000 0.209 310 K C 2.289 178.832 176.600 -0.095 0.000 1.048 310 K CA 1.645 57.763 56.287 -0.282 0.000 0.927 310 K CB -0.273 31.932 32.500 -0.491 0.000 0.712 310 K HN 0.315 nan 8.250 nan 0.000 0.441 311 A N 1.203 123.960 122.820 -0.105 0.000 1.902 311 A HA -0.109 4.213 4.320 0.002 0.000 0.217 311 A C 2.314 179.876 177.584 -0.037 0.000 1.181 311 A CA 1.845 53.842 52.037 -0.067 0.000 0.623 311 A CB -0.652 18.309 19.000 -0.065 0.000 0.818 311 A HN 0.352 nan 8.150 nan 0.000 0.443 312 A N 0.067 122.881 122.820 -0.011 0.000 1.969 312 A HA -0.000 4.321 4.320 0.002 0.000 0.218 312 A C 2.184 179.755 177.584 -0.022 0.000 1.169 312 A CA 1.917 53.958 52.037 0.007 0.000 0.635 312 A CB -0.632 18.404 19.000 0.060 0.000 0.810 312 A HN 1.012 nan 8.150 nan 0.000 0.445 313 S N -0.102 115.584 115.700 -0.024 0.000 2.614 313 S HA 0.074 4.545 4.470 0.002 0.000 0.230 313 S C 1.349 175.891 174.600 -0.097 0.000 0.952 313 S CA 0.603 58.731 58.200 -0.120 0.000 0.949 313 S CB -0.438 62.664 63.200 -0.164 0.000 0.786 313 S HN 0.731 nan 8.310 nan 0.000 0.478 314 S N 0.689 116.345 115.700 -0.074 0.000 2.547 314 S HA -0.109 4.362 4.470 0.002 0.000 0.235 314 S C 1.648 176.180 174.600 -0.115 0.000 0.980 314 S CA 1.187 59.334 58.200 -0.088 0.000 0.941 314 S CB -1.085 62.074 63.200 -0.069 0.000 0.763 314 S HN 0.533 nan 8.310 nan 0.000 0.532 315 T N 1.301 115.788 114.554 -0.112 0.000 2.929 315 T HA -0.006 4.345 4.350 0.002 0.000 0.271 315 T C 0.298 174.918 174.700 -0.134 0.000 1.085 315 T CA 0.935 62.972 62.100 -0.104 0.000 1.125 315 T CB -0.272 68.544 68.868 -0.087 0.000 0.874 315 T HN 0.682 nan 8.240 nan 0.000 0.494 316 E N 0.661 120.731 120.200 -0.217 0.000 2.288 316 E HA 0.416 4.768 4.350 0.002 0.000 0.268 316 E C -1.012 175.176 176.600 -0.686 0.000 0.885 316 E CA -0.981 55.199 56.400 -0.366 0.000 0.767 316 E CB 1.537 31.076 29.700 -0.268 0.000 1.220 316 E HN -0.017 nan 8.360 nan 0.000 0.427 317 K N 2.383 122.404 120.400 -0.631 0.000 2.244 317 K HA 0.476 4.798 4.320 0.002 0.000 0.260 317 K C -0.926 175.317 176.600 -0.596 0.000 0.951 317 K CA -0.397 55.577 56.287 -0.520 0.000 0.826 317 K CB 1.021 33.401 32.500 -0.200 0.000 1.108 317 K HN 0.380 nan 8.250 nan 0.000 0.433 318 F N 2.552 122.576 119.950 0.125 0.000 2.523 318 F HA 0.407 4.936 4.527 0.002 0.000 0.329 318 F C -1.510 174.355 175.800 0.109 0.000 1.061 318 F CA -2.241 55.751 58.000 -0.013 0.000 0.967 318 F CB 0.881 39.711 39.000 -0.283 0.000 1.218 318 F HN 0.334 nan 8.300 nan 0.000 0.480 319 P HA 0.028 nan 4.420 nan 0.000 0.269 319 P C -0.024 177.460 177.300 0.306 0.000 1.209 319 P CA -0.035 63.187 63.100 0.203 0.000 0.776 319 P CB 0.910 32.684 31.700 0.123 0.000 0.876 320 D N 2.232 122.807 120.400 0.292 0.000 2.190 320 D HA -0.135 4.506 4.640 0.002 0.000 0.200 320 D C 2.057 178.538 176.300 0.301 0.000 0.992 320 D CA 1.869 56.077 54.000 0.347 0.000 0.854 320 D CB -0.531 40.403 40.800 0.224 0.000 0.936 320 D HN 0.638 nan 8.370 nan 0.000 0.462 321 G N 0.246 109.172 108.800 0.210 0.000 2.448 321 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 321 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 321 G C 1.405 176.398 174.900 0.154 0.000 1.127 321 G CA 0.230 45.428 45.100 0.163 0.000 0.766 321 G HN 0.252 nan 8.290 nan 0.000 0.552 322 F N 0.585 120.515 119.950 -0.033 0.000 2.102 322 F HA -0.030 4.499 4.527 0.002 0.000 0.298 322 F C 2.192 177.893 175.800 -0.164 0.000 1.105 322 F CA 1.127 59.006 58.000 -0.203 0.000 1.239 322 F CB -0.454 38.255 39.000 -0.485 0.000 0.991 322 F HN 0.224 nan 8.300 nan 0.000 0.474 323 W N 0.499 121.676 121.300 -0.205 0.000 2.525 323 W HA -0.012 4.649 4.660 0.002 0.000 0.259 323 W C 1.713 178.300 176.519 0.113 0.000 1.253 323 W CA 0.380 57.518 57.345 -0.346 0.000 1.262 323 W CB -0.398 28.979 29.460 -0.139 0.000 1.122 323 W HN 0.024 nan 8.180 nan 0.000 0.607 324 L N 0.211 121.603 121.223 0.282 0.000 2.592 324 L HA 0.301 4.643 4.340 0.002 0.000 0.227 324 L C 1.804 178.770 176.870 0.159 0.000 1.127 324 L CA 0.528 55.525 54.840 0.262 0.000 0.884 324 L CB -0.714 41.464 42.059 0.198 0.000 1.065 324 L HN 0.199 nan 8.230 nan 0.000 0.457 325 G N 0.758 109.624 108.800 0.110 0.000 2.160 325 G HA2 -0.299 3.662 3.960 0.002 0.000 0.251 325 G HA3 -0.299 3.662 3.960 0.002 0.000 0.251 325 G C 0.570 175.509 174.900 0.064 0.000 1.008 325 G CA 0.551 45.694 45.100 0.072 0.000 0.724 325 G HN 0.545 nan 8.290 nan 0.000 0.514 326 E N -0.909 119.334 120.200 0.073 0.000 2.481 326 E HA 0.201 4.552 4.350 0.002 0.000 0.198 326 E C 0.806 177.447 176.600 0.068 0.000 1.027 326 E CA 0.247 56.688 56.400 0.067 0.000 0.900 326 E CB 0.540 30.284 29.700 0.073 0.000 0.993 326 E HN 0.612 nan 8.360 nan 0.000 0.482 327 Q N 0.725 120.576 119.800 0.086 0.000 2.353 327 Q HA 0.337 4.678 4.340 0.002 0.000 0.275 327 Q C -1.478 174.596 176.000 0.124 0.000 1.029 327 Q CA -0.536 55.318 55.803 0.084 0.000 0.848 327 Q CB 1.586 30.375 28.738 0.084 0.000 1.390 327 Q HN 0.043 nan 8.270 nan 0.000 0.401 328 L N 1.917 123.174 121.223 0.057 0.000 2.418 328 L HA 0.536 4.878 4.340 0.002 0.000 0.265 328 L C -0.375 176.435 176.870 -0.101 0.000 1.143 328 L CA -0.814 54.048 54.840 0.035 0.000 0.809 328 L CB 1.245 43.288 42.059 -0.026 0.000 1.124 328 L HN 0.368 nan 8.230 nan 0.000 0.456 329 V N 0.760 120.520 119.914 -0.256 0.000 2.513 329 V HA 0.391 4.513 4.120 0.002 0.000 0.299 329 V C -0.366 175.354 176.094 -0.624 0.000 1.035 329 V CA -0.458 61.442 62.300 -0.667 0.000 0.889 329 V CB 1.735 32.739 31.823 -1.365 0.000 0.988 329 V HN 0.848 nan 8.190 nan 0.000 0.440 330 c N 4.191 122.370 118.600 -0.701 0.000 2.563 330 c HA 0.698 5.269 4.570 0.002 0.000 0.314 330 c C -0.738 172.993 174.090 -0.598 0.000 1.199 330 c CA -1.029 55.025 56.329 -0.459 0.000 1.564 330 c CB 1.509 43.873 42.510 -0.244 0.000 2.173 330 c HN 0.870 nan 8.230 nan 0.000 0.485 331 W N 0.998 122.287 121.300 -0.018 0.000 2.864 331 W HA 0.425 5.086 4.660 0.002 0.000 0.343 331 W C -0.089 176.419 176.519 -0.019 0.000 1.109 331 W CA -0.498 56.835 57.345 -0.020 0.000 1.192 331 W CB 1.101 30.541 29.460 -0.034 0.000 1.426 331 W HN 0.732 nan 8.180 nan 0.000 0.529 332 Q N 1.594 121.521 119.800 0.211 0.000 2.326 332 Q HA 0.227 4.568 4.340 0.002 0.000 0.314 332 Q C 0.347 176.419 176.000 0.119 0.000 1.091 332 Q CA 0.256 56.130 55.803 0.118 0.000 0.974 332 Q CB 0.807 29.599 28.738 0.091 0.000 1.220 332 Q HN 0.464 nan 8.270 nan 0.000 0.398 333 A N 3.056 125.922 122.820 0.077 0.000 2.567 333 A HA 0.329 4.650 4.320 0.002 0.000 0.240 333 A C 1.215 178.842 177.584 0.072 0.000 1.053 333 A CA 0.740 52.819 52.037 0.071 0.000 0.755 333 A CB -0.726 18.301 19.000 0.044 0.000 0.978 333 A HN 1.432 nan 8.150 nan 0.000 0.507 334 G N 1.520 110.371 108.800 0.085 0.000 2.179 334 G HA2 -0.241 3.721 3.960 0.002 0.000 0.260 334 G HA3 -0.241 3.721 3.960 0.002 0.000 0.260 334 G C 0.767 175.695 174.900 0.045 0.000 0.977 334 G CA 1.333 46.479 45.100 0.077 0.000 0.641 334 G HN 2.211 nan 8.290 nan 0.000 0.533 335 T N -2.035 112.530 114.554 0.019 0.000 3.129 335 T HA 0.420 4.771 4.350 0.002 0.000 0.267 335 T C 0.792 175.325 174.700 -0.278 0.000 1.018 335 T CA 0.875 62.940 62.100 -0.058 0.000 0.903 335 T CB 0.377 69.247 68.868 0.003 0.000 1.067 335 T HN 0.347 nan 8.240 nan 0.000 0.549 336 T N 6.130 120.454 114.554 -0.383 0.000 2.822 336 T HA 0.153 4.505 4.350 0.002 0.000 0.288 336 T C -2.206 171.827 174.700 -1.112 0.000 0.991 336 T CA -0.437 61.053 62.100 -1.016 0.000 1.176 336 T CB 0.586 68.748 68.868 -1.177 0.000 0.951 336 T HN 0.267 nan 8.240 nan 0.000 0.526 337 P HA 0.136 nan 4.420 nan 0.000 0.225 337 P C 0.192 177.297 177.300 -0.326 0.000 1.813 337 P CA -0.388 62.360 63.100 -0.587 0.000 1.013 337 P CB -0.258 31.144 31.700 -0.496 0.000 1.961 338 W N 1.566 122.774 121.300 -0.154 0.000 2.331 338 W HA -0.154 4.508 4.660 0.002 0.000 0.291 338 W C 1.808 178.365 176.519 0.064 0.000 1.214 338 W CA 0.860 58.175 57.345 -0.051 0.000 1.228 338 W CB -1.299 28.111 29.460 -0.083 0.000 1.135 338 W HN 0.275 nan 8.180 nan 0.000 0.537 339 N N 0.508 119.332 118.700 0.206 0.000 2.459 339 N HA -0.068 4.673 4.740 0.002 0.000 0.181 339 N C 1.659 177.204 175.510 0.058 0.000 1.046 339 N CA 1.087 54.199 53.050 0.103 0.000 0.904 339 N CB -0.311 38.158 38.487 -0.029 0.000 0.964 339 N HN 0.278 nan 8.380 nan 0.000 0.444 340 I N -2.585 117.998 120.570 0.022 0.000 3.251 340 I HA 0.133 4.304 4.170 0.002 0.000 0.277 340 I C -0.511 175.528 176.117 -0.131 0.000 1.268 340 I CA 0.241 61.482 61.300 -0.097 0.000 1.449 340 I CB -0.022 37.849 38.000 -0.214 0.000 1.083 340 I HN -0.208 nan 8.210 nan 0.000 0.464 341 F N 3.735 123.780 119.950 0.158 0.000 2.404 341 F HA 0.568 5.097 4.527 0.002 0.000 0.339 341 F C -2.072 173.886 175.800 0.264 0.000 1.105 341 F CA -2.709 55.454 58.000 0.272 0.000 1.087 341 F CB 0.691 39.872 39.000 0.303 0.000 1.143 341 F HN -0.143 nan 8.300 nan 0.000 0.491 342 P HA 0.203 nan 4.420 nan 0.000 0.276 342 P C -0.858 176.672 177.300 0.385 0.000 1.252 342 P CA -0.347 62.949 63.100 0.326 0.000 0.802 342 P CB 1.405 33.249 31.700 0.240 0.000 1.035 343 V N -0.654 119.414 119.914 0.258 0.000 2.607 343 V HA 0.438 4.560 4.120 0.002 0.000 0.289 343 V C 0.189 176.400 176.094 0.195 0.000 1.053 343 V CA -0.514 61.933 62.300 0.245 0.000 0.996 343 V CB 0.180 32.098 31.823 0.159 0.000 0.995 343 V HN 0.274 nan 8.190 nan 0.000 0.476 344 I N 3.477 124.163 120.570 0.194 0.000 2.354 344 I HA 0.423 4.594 4.170 0.002 0.000 0.292 344 I C 0.164 176.295 176.117 0.023 0.000 0.989 344 I CA -0.039 61.309 61.300 0.080 0.000 1.188 344 I CB 1.844 39.863 38.000 0.033 0.000 1.342 344 I HN 0.696 nan 8.210 nan 0.000 0.457 345 S N 7.238 122.917 115.700 -0.036 0.000 2.456 345 S HA 0.579 5.051 4.470 0.002 0.000 0.316 345 S C -0.359 174.133 174.600 -0.180 0.000 1.089 345 S CA -0.608 57.505 58.200 -0.145 0.000 1.101 345 S CB 0.930 64.020 63.200 -0.183 0.000 0.995 345 S HN 0.347 nan 8.310 nan 0.000 0.468 346 L N 3.944 124.996 121.223 -0.285 0.000 2.272 346 L HA 0.472 4.813 4.340 0.002 0.000 0.289 346 L C -1.174 175.432 176.870 -0.441 0.000 1.032 346 L CA -0.768 53.893 54.840 -0.299 0.000 0.810 346 L CB 0.448 42.324 42.059 -0.305 0.000 1.205 346 L HN 0.594 nan 8.230 nan 0.000 0.422 347 Y N 4.042 124.083 120.300 -0.432 0.000 2.350 347 Y HA 0.459 5.010 4.550 0.002 0.000 0.340 347 Y C 0.150 175.760 175.900 -0.483 0.000 1.006 347 Y CA -0.365 57.454 58.100 -0.469 0.000 1.166 347 Y CB 0.998 39.229 38.460 -0.382 0.000 1.168 347 Y HN 0.368 nan 8.280 nan 0.000 0.502 348 L N 4.408 125.259 121.223 -0.620 0.000 2.325 348 L HA 0.462 4.803 4.340 0.002 0.000 0.278 348 L C 0.190 176.826 176.870 -0.390 0.000 1.023 348 L CA -1.065 53.423 54.840 -0.586 0.000 0.811 348 L CB 1.574 43.083 42.059 -0.917 0.000 1.249 348 L HN 0.631 nan 8.230 nan 0.000 0.431 349 M N 1.765 121.291 119.600 -0.124 0.000 2.261 349 M HA 0.122 4.603 4.480 0.002 0.000 0.350 349 M C 0.590 176.980 176.300 0.150 0.000 1.343 349 M CA 0.421 55.738 55.300 0.029 0.000 1.003 349 M CB 0.551 33.193 32.600 0.071 0.000 1.848 349 M HN 0.726 nan 8.290 nan 0.000 0.456 350 G N 3.295 112.232 108.800 0.228 0.000 2.543 350 G HA2 0.196 4.158 3.960 0.002 0.000 0.290 350 G HA3 0.196 4.158 3.960 0.002 0.000 0.290 350 G C 0.114 175.178 174.900 0.275 0.000 1.310 350 G CA -0.467 44.856 45.100 0.371 0.000 1.025 350 G HN 0.863 nan 8.290 nan 0.000 0.502 351 E N -1.403 118.959 120.200 0.270 0.000 2.481 351 E HA 0.052 4.404 4.350 0.002 0.000 0.195 351 E C 0.198 176.880 176.600 0.136 0.000 1.047 351 E CA 0.237 56.745 56.400 0.180 0.000 0.867 351 E CB 0.535 30.325 29.700 0.150 0.000 0.858 351 E HN 0.056 nan 8.360 nan 0.000 0.513 352 V N 1.454 121.460 119.914 0.152 0.000 2.628 352 V HA 0.115 4.236 4.120 0.002 0.000 0.306 352 V C 0.279 176.440 176.094 0.111 0.000 1.045 352 V CA -0.773 61.596 62.300 0.116 0.000 0.905 352 V CB 1.927 33.820 31.823 0.117 0.000 0.997 352 V HN -0.021 nan 8.190 nan 0.000 0.436 353 T N 4.235 118.839 114.554 0.084 0.000 2.849 353 T HA -0.009 4.342 4.350 0.002 0.000 0.289 353 T C 0.851 175.598 174.700 0.078 0.000 1.010 353 T CA 0.864 63.008 62.100 0.073 0.000 1.161 353 T CB -0.173 68.728 68.868 0.055 0.000 0.989 353 T HN 0.852 nan 8.240 nan 0.000 0.523 354 Q N -0.032 119.813 119.800 0.076 0.000 2.439 354 Q HA -0.236 4.105 4.340 0.002 0.000 0.247 354 Q C 0.117 176.175 176.000 0.096 0.000 0.899 354 Q CA 1.069 56.916 55.803 0.073 0.000 1.201 354 Q CB -0.811 27.961 28.738 0.057 0.000 1.608 354 Q HN 0.720 nan 8.270 nan 0.000 0.563 355 Q N 0.147 120.021 119.800 0.124 0.000 2.235 355 Q HA 0.615 4.957 4.340 0.002 0.000 0.256 355 Q C -0.136 175.979 176.000 0.192 0.000 0.951 355 Q CA 0.053 55.954 55.803 0.164 0.000 0.890 355 Q CB 2.026 30.877 28.738 0.189 0.000 1.279 355 Q HN 0.260 nan 8.270 nan 0.000 0.444 356 S N 0.586 116.422 115.700 0.227 0.000 2.685 356 S HA 0.820 5.291 4.470 0.002 0.000 0.282 356 S C -1.025 173.733 174.600 0.263 0.000 1.159 356 S CA -0.888 57.435 58.200 0.206 0.000 0.833 356 S CB 1.072 64.356 63.200 0.140 0.000 1.151 356 S HN 0.559 nan 8.310 nan 0.000 0.485 357 F N -0.992 118.938 119.950 -0.033 0.000 2.620 357 F HA 0.886 5.414 4.527 0.002 0.000 0.320 357 F C -0.458 175.133 175.800 -0.349 0.000 1.069 357 F CA -1.303 56.536 58.000 -0.267 0.000 0.953 357 F CB 1.497 40.071 39.000 -0.710 0.000 1.322 357 F HN 0.926 nan 8.300 nan 0.000 0.479 358 R N 2.521 122.776 120.500 -0.408 0.000 2.711 358 R HA 0.813 5.155 4.340 0.002 0.000 0.284 358 R C -1.318 174.697 176.300 -0.475 0.000 0.968 358 R CA -0.871 54.747 56.100 -0.803 0.000 0.924 358 R CB 2.256 31.681 30.300 -1.458 0.000 1.162 358 R HN 0.996 nan 8.270 nan 0.000 0.465 359 I N -0.518 119.726 120.570 -0.543 0.000 2.441 359 I HA 0.481 4.652 4.170 0.002 0.000 0.295 359 I C -0.965 175.016 176.117 -0.226 0.000 0.994 359 I CA -0.736 60.306 61.300 -0.430 0.000 1.144 359 I CB 2.395 39.897 38.000 -0.830 0.000 1.314 359 I HN 0.494 nan 8.210 nan 0.000 0.445 360 T N 7.024 121.598 114.554 0.033 0.000 2.797 360 T HA 0.581 4.932 4.350 0.002 0.000 0.279 360 T C -0.176 174.670 174.700 0.243 0.000 0.991 360 T CA -0.372 61.780 62.100 0.087 0.000 0.979 360 T CB 1.422 70.329 68.868 0.065 0.000 0.943 360 T HN 0.340 nan 8.240 nan 0.000 0.444 361 I N 4.167 124.855 120.570 0.198 0.000 2.362 361 I HA 0.383 4.554 4.170 0.002 0.000 0.289 361 I C -0.352 175.904 176.117 0.231 0.000 0.994 361 I CA -0.947 60.499 61.300 0.244 0.000 1.158 361 I CB 1.148 39.307 38.000 0.265 0.000 1.315 361 I HN 0.384 nan 8.210 nan 0.000 0.451 362 L N 9.032 130.325 121.223 0.116 0.000 2.421 362 L HA 0.436 4.777 4.340 0.002 0.000 0.263 362 L C -1.096 175.658 176.870 -0.193 0.000 1.122 362 L CA -1.527 53.326 54.840 0.022 0.000 0.804 362 L CB 0.142 42.156 42.059 -0.075 0.000 1.150 362 L HN 0.316 nan 8.230 nan 0.000 0.457 363 P HA -0.190 nan 4.420 nan 0.000 0.221 363 P C 0.868 177.856 177.300 -0.520 0.000 1.145 363 P CA 1.097 63.642 63.100 -0.925 0.000 0.795 363 P CB 0.321 31.844 31.700 -0.295 0.000 0.775 364 Q N -0.375 119.133 119.800 -0.487 0.000 2.291 364 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 364 Q C 2.356 178.215 176.000 -0.234 0.000 0.976 364 Q CA 1.409 56.866 55.803 -0.577 0.000 0.875 364 Q CB -0.490 27.770 28.738 -0.797 0.000 0.927 364 Q HN 0.466 nan 8.270 nan 0.000 0.450 365 Q N -1.412 118.276 119.800 -0.186 0.000 2.134 365 Q HA -0.061 4.281 4.340 0.002 0.000 0.195 365 Q C 1.234 177.269 176.000 0.060 0.000 0.958 365 Q CA 1.022 56.807 55.803 -0.029 0.000 0.840 365 Q CB 0.134 28.894 28.738 0.036 0.000 0.918 365 Q HN 0.659 nan 8.270 nan 0.000 0.467 366 Y N -1.195 119.143 120.300 0.063 0.000 2.482 366 Y HA 0.353 4.905 4.550 0.002 0.000 0.270 366 Y C 0.149 176.092 175.900 0.072 0.000 1.152 366 Y CA -0.234 57.890 58.100 0.039 0.000 1.292 366 Y CB -0.011 38.467 38.460 0.029 0.000 1.070 366 Y HN -0.169 nan 8.280 nan 0.000 0.528 367 L N 3.427 124.668 121.223 0.030 0.000 2.287 367 L HA 0.417 4.759 4.340 0.002 0.000 0.280 367 L C 0.123 177.152 176.870 0.266 0.000 1.055 367 L CA -0.473 54.443 54.840 0.126 0.000 0.863 367 L CB 0.842 42.784 42.059 -0.195 0.000 1.245 367 L HN 0.119 nan 8.230 nan 0.000 0.432 368 R N 4.948 125.621 120.500 0.288 0.000 2.265 368 R HA 0.352 4.693 4.340 0.002 0.000 0.314 368 R C -2.431 174.054 176.300 0.307 0.000 1.053 368 R CA -1.477 54.776 56.100 0.256 0.000 0.931 368 R CB 1.015 31.407 30.300 0.153 0.000 1.024 368 R HN 0.190 nan 8.270 nan 0.000 0.457 369 P HA 0.001 nan 4.420 nan 0.000 0.271 369 P C -1.103 176.172 177.300 -0.041 0.000 1.220 369 P CA -0.166 62.938 63.100 0.007 0.000 0.768 369 P CB 0.955 32.676 31.700 0.034 0.000 0.848 370 V N 4.098 123.937 119.914 -0.126 0.000 2.313 370 V HA 0.182 4.304 4.120 0.002 0.000 0.278 370 V C 0.319 176.353 176.094 -0.100 0.000 1.017 370 V CA -0.539 61.714 62.300 -0.078 0.000 0.823 370 V CB 0.768 32.557 31.823 -0.055 0.000 1.010 370 V HN 0.417 nan 8.190 nan 0.000 0.443 371 E N 3.446 123.603 120.200 -0.070 0.000 2.324 371 E HA 0.454 4.806 4.350 0.002 0.000 0.271 371 E C -0.392 176.175 176.600 -0.056 0.000 1.028 371 E CA 0.233 56.595 56.400 -0.064 0.000 0.890 371 E CB 0.579 30.252 29.700 -0.045 0.000 1.004 371 E HN 0.651 nan 8.360 nan 0.000 0.431 372 D N 2.466 122.833 120.400 -0.056 0.000 2.548 372 D HA 0.054 4.695 4.640 0.002 0.000 0.214 372 D C 0.237 176.512 176.300 -0.041 0.000 1.345 372 D CA -0.385 53.587 54.000 -0.047 0.000 0.945 372 D CB 0.940 41.711 40.800 -0.049 0.000 1.499 372 D HN 0.164 nan 8.370 nan 0.000 0.579 373 V N 3.050 122.944 119.914 -0.033 0.000 2.469 373 V HA -0.203 3.919 4.120 0.002 0.000 0.251 373 V C 2.552 178.630 176.094 -0.026 0.000 1.064 373 V CA 2.315 64.599 62.300 -0.027 0.000 1.066 373 V CB -0.742 31.068 31.823 -0.022 0.000 0.667 373 V HN 0.685 nan 8.190 nan 0.000 0.461 374 A N 0.722 123.526 122.820 -0.027 0.000 1.972 374 A HA -0.193 4.129 4.320 0.002 0.000 0.219 374 A C 2.280 179.847 177.584 -0.029 0.000 1.169 374 A CA 2.233 54.255 52.037 -0.025 0.000 0.635 374 A CB -0.701 18.285 19.000 -0.024 0.000 0.810 374 A HN 0.648 nan 8.150 nan 0.000 0.446 375 T N -2.342 112.189 114.554 -0.037 0.000 3.163 375 T HA 0.126 4.478 4.350 0.002 0.000 0.252 375 T C 1.251 175.927 174.700 -0.041 0.000 1.056 375 T CA 0.761 62.834 62.100 -0.044 0.000 0.947 375 T CB -0.348 68.484 68.868 -0.059 0.000 1.016 375 T HN 0.529 nan 8.240 nan 0.000 0.554 376 S N 1.348 117.028 115.700 -0.033 0.000 2.603 376 S HA -0.120 4.351 4.470 0.002 0.000 0.229 376 S C 1.906 176.496 174.600 -0.016 0.000 0.972 376 S CA 0.275 58.458 58.200 -0.028 0.000 0.935 376 S CB -0.518 62.667 63.200 -0.024 0.000 0.769 376 S HN 0.826 nan 8.310 nan 0.000 0.536 377 Q N 0.457 120.249 119.800 -0.014 0.000 2.297 377 Q HA 0.054 4.396 4.340 0.002 0.000 0.204 377 Q C -0.391 175.612 176.000 0.005 0.000 0.962 377 Q CA 0.835 56.636 55.803 -0.003 0.000 0.879 377 Q CB -0.120 28.616 28.738 -0.003 0.000 0.947 377 Q HN 0.404 nan 8.270 nan 0.000 0.462 378 D N 0.568 120.964 120.400 -0.007 0.000 2.392 378 D HA 0.322 4.964 4.640 0.002 0.000 0.246 378 D C -1.181 175.112 176.300 -0.013 0.000 1.013 378 D CA -0.609 53.393 54.000 0.004 0.000 0.993 378 D CB 1.336 42.123 40.800 -0.022 0.000 1.219 378 D HN 0.030 nan 8.370 nan 0.000 0.538 379 D N 0.270 120.682 120.400 0.021 0.000 2.233 379 D HA 0.350 4.991 4.640 0.002 0.000 0.240 379 D C -0.509 175.684 176.300 -0.178 0.000 1.074 379 D CA -0.104 53.849 54.000 -0.078 0.000 0.838 379 D CB 1.064 41.893 40.800 0.049 0.000 1.124 379 D HN 0.182 nan 8.370 nan 0.000 0.475 380 c N 2.406 120.754 118.600 -0.419 0.000 2.614 380 c HA 0.657 5.228 4.570 0.002 0.000 0.320 380 c C -0.746 172.990 174.090 -0.591 0.000 1.200 380 c CA -0.747 55.369 56.329 -0.355 0.000 1.700 380 c CB 0.389 42.781 42.510 -0.198 0.000 2.275 380 c HN 0.543 nan 8.230 nan 0.000 0.492 381 Y N -0.109 120.178 120.300 -0.022 0.000 2.562 381 Y HA 0.534 5.086 4.550 0.002 0.000 0.345 381 Y C 0.046 176.007 175.900 0.102 0.000 1.045 381 Y CA -0.888 57.244 58.100 0.054 0.000 1.028 381 Y CB 1.238 39.750 38.460 0.086 0.000 1.297 381 Y HN 0.444 nan 8.280 nan 0.000 0.463 382 K N 1.323 121.894 120.400 0.284 0.000 2.164 382 K HA 0.368 4.689 4.320 0.002 0.000 0.258 382 K C -1.347 175.416 176.600 0.273 0.000 0.951 382 K CA -0.906 55.523 56.287 0.238 0.000 0.844 382 K CB 1.314 33.893 32.500 0.131 0.000 1.099 382 K HN 0.549 nan 8.250 nan 0.000 0.435 383 F N 2.217 122.117 119.950 -0.082 0.000 2.502 383 F HA 0.158 4.687 4.527 0.002 0.000 0.371 383 F C 0.428 176.224 175.800 -0.006 0.000 1.083 383 F CA -0.544 57.346 58.000 -0.184 0.000 1.174 383 F CB 0.485 39.037 39.000 -0.746 0.000 1.096 383 F HN 0.593 nan 8.300 nan 0.000 0.545 384 A N 7.717 130.425 122.820 -0.186 0.000 2.577 384 A HA 0.395 4.717 4.320 0.002 0.000 0.280 384 A C 0.121 177.527 177.584 -0.298 0.000 1.331 384 A CA -0.218 51.729 52.037 -0.150 0.000 0.935 384 A CB -1.039 17.967 19.000 0.010 0.000 1.082 384 A HN 0.615 nan 8.150 nan 0.000 0.525 385 I N 1.139 121.276 120.570 -0.721 0.000 2.433 385 I HA 0.430 4.601 4.170 0.002 0.000 0.292 385 I C 0.172 176.195 176.117 -0.156 0.000 1.001 385 I CA -0.295 60.718 61.300 -0.478 0.000 1.119 385 I CB 2.166 39.783 38.000 -0.639 0.000 1.289 385 I HN 0.315 nan 8.210 nan 0.000 0.438 386 S N 4.218 119.896 115.700 -0.036 0.000 2.705 386 S HA 0.495 4.966 4.470 0.002 0.000 0.280 386 S C -0.999 173.348 174.600 -0.421 0.000 1.174 386 S CA -0.994 57.087 58.200 -0.199 0.000 0.823 386 S CB 1.868 64.973 63.200 -0.158 0.000 1.162 386 S HN 0.596 nan 8.310 nan 0.000 0.487 387 Q N 0.354 119.747 119.800 -0.677 0.000 2.230 387 Q HA 0.626 4.967 4.340 0.002 0.000 0.248 387 Q C -0.943 174.907 176.000 -0.250 0.000 0.915 387 Q CA -0.375 55.098 55.803 -0.550 0.000 0.900 387 Q CB 1.610 29.980 28.738 -0.613 0.000 1.229 387 Q HN 0.731 nan 8.270 nan 0.000 0.439 388 S N 0.125 115.727 115.700 -0.165 0.000 2.536 388 S HA 0.326 4.797 4.470 0.002 0.000 0.287 388 S C 0.020 174.543 174.600 -0.128 0.000 1.101 388 S CA -0.440 57.680 58.200 -0.133 0.000 0.950 388 S CB 1.422 64.545 63.200 -0.128 0.000 1.056 388 S HN 0.660 nan 8.310 nan 0.000 0.481 389 S N 1.420 117.044 115.700 -0.127 0.000 2.540 389 S HA 0.109 4.580 4.470 0.002 0.000 0.218 389 S C 0.938 175.405 174.600 -0.221 0.000 0.977 389 S CA 0.486 58.606 58.200 -0.133 0.000 0.918 389 S CB -0.226 62.932 63.200 -0.070 0.000 0.806 389 S HN 0.896 nan 8.310 nan 0.000 0.496 390 T N -2.147 112.267 114.554 -0.232 0.000 3.182 390 T HA 0.613 4.965 4.350 0.002 0.000 0.277 390 T C 0.878 175.390 174.700 -0.314 0.000 1.013 390 T CA 0.124 62.067 62.100 -0.261 0.000 0.900 390 T CB 0.103 68.860 68.868 -0.185 0.000 1.098 390 T HN 1.221 nan 8.240 nan 0.000 0.543 391 G N 0.968 109.560 108.800 -0.347 0.000 2.498 391 G HA2 0.024 3.985 3.960 0.002 0.000 0.651 391 G HA3 0.024 3.985 3.960 0.002 0.000 0.651 391 G C -0.570 174.231 174.900 -0.166 0.000 1.284 391 G CA -0.665 44.265 45.100 -0.284 0.000 0.950 391 G HN 0.409 nan 8.290 nan 0.000 0.511 392 T N 0.254 114.750 114.554 -0.097 0.000 2.851 392 T HA 0.483 4.834 4.350 0.002 0.000 0.298 392 T C 0.370 175.026 174.700 -0.075 0.000 0.977 392 T CA 0.059 62.127 62.100 -0.053 0.000 1.126 392 T CB 1.295 70.162 68.868 -0.002 0.000 0.916 392 T HN 1.070 nan 8.240 nan 0.000 0.529 393 V N 5.470 125.344 119.914 -0.066 0.000 2.350 393 V HA 0.310 4.431 4.120 0.002 0.000 0.285 393 V C 0.074 176.159 176.094 -0.016 0.000 1.014 393 V CA -0.685 61.579 62.300 -0.060 0.000 0.831 393 V CB 1.198 32.973 31.823 -0.079 0.000 1.000 393 V HN 0.905 nan 8.190 nan 0.000 0.433 394 M N 4.688 124.296 119.600 0.012 0.000 2.319 394 M HA 0.381 4.862 4.480 0.002 0.000 0.343 394 M C 0.971 177.315 176.300 0.072 0.000 1.364 394 M CA 0.230 55.555 55.300 0.042 0.000 1.292 394 M CB 0.520 33.153 32.600 0.055 0.000 1.432 394 M HN 0.791 nan 8.290 nan 0.000 0.448 395 G N 1.070 109.907 108.800 0.062 0.000 2.509 395 G HA2 0.516 4.477 3.960 0.002 0.000 0.269 395 G HA3 0.516 4.477 3.960 0.002 0.000 0.269 395 G C 0.856 175.819 174.900 0.106 0.000 1.416 395 G CA -0.028 45.116 45.100 0.073 0.000 1.052 395 G HN 0.719 nan 8.290 nan 0.000 0.542 396 A N -1.085 121.803 122.820 0.113 0.000 1.940 396 A HA -0.040 4.282 4.320 0.002 0.000 0.219 396 A C 2.539 180.216 177.584 0.154 0.000 1.176 396 A CA 2.910 55.036 52.037 0.149 0.000 0.631 396 A CB -0.961 18.173 19.000 0.223 0.000 0.814 396 A HN 1.310 nan 8.150 nan 0.000 0.446 397 V N -2.557 117.439 119.914 0.136 0.000 2.759 397 V HA -0.119 4.002 4.120 0.002 0.000 0.256 397 V C 1.949 178.139 176.094 0.159 0.000 1.080 397 V CA 1.441 63.822 62.300 0.135 0.000 1.101 397 V CB -0.793 31.100 31.823 0.117 0.000 0.698 397 V HN 0.403 nan 8.190 nan 0.000 0.477 398 I N -0.198 120.475 120.570 0.170 0.000 2.480 398 I HA 0.030 4.201 4.170 0.002 0.000 0.251 398 I C 2.526 178.859 176.117 0.361 0.000 1.124 398 I CA 1.517 62.954 61.300 0.229 0.000 1.444 398 I CB -0.782 37.309 38.000 0.151 0.000 1.098 398 I HN 0.328 nan 8.210 nan 0.000 0.428 399 M N 0.115 119.883 119.600 0.279 0.000 2.319 399 M HA -0.072 4.410 4.480 0.002 0.000 0.265 399 M C 0.509 176.962 176.300 0.256 0.000 1.068 399 M CA 0.684 56.166 55.300 0.303 0.000 1.118 399 M CB -0.277 32.416 32.600 0.155 0.000 1.395 399 M HN 0.096 nan 8.290 nan 0.000 0.435 400 E N 0.499 120.787 120.200 0.148 0.000 2.452 400 E HA 0.083 4.434 4.350 0.002 0.000 0.261 400 E C 1.015 177.565 176.600 -0.083 0.000 0.987 400 E CA 0.560 56.985 56.400 0.042 0.000 0.926 400 E CB 0.213 29.951 29.700 0.063 0.000 0.934 400 E HN 0.507 nan 8.360 nan 0.000 0.452 401 G N 2.766 111.500 108.800 -0.110 0.000 2.184 401 G HA2 -0.310 3.651 3.960 0.002 0.000 0.264 401 G HA3 -0.310 3.651 3.960 0.002 0.000 0.264 401 G C -0.109 174.565 174.900 -0.377 0.000 0.975 401 G CA 0.016 44.973 45.100 -0.238 0.000 0.642 401 G HN 0.444 nan 8.290 nan 0.000 0.536 402 F N -1.037 118.986 119.950 0.122 0.000 2.522 402 F HA 0.647 5.175 4.527 0.002 0.000 0.324 402 F C 0.115 175.986 175.800 0.118 0.000 1.077 402 F CA -1.562 56.524 58.000 0.143 0.000 0.944 402 F CB 1.366 40.487 39.000 0.202 0.000 1.175 402 F HN 0.012 nan 8.300 nan 0.000 0.468 403 Y N 2.709 123.101 120.300 0.152 0.000 2.367 403 Y HA 0.581 5.132 4.550 0.002 0.000 0.342 403 Y C -0.933 174.842 175.900 -0.209 0.000 0.979 403 Y CA -1.104 56.979 58.100 -0.028 0.000 1.161 403 Y CB 0.756 39.190 38.460 -0.044 0.000 1.155 403 Y HN 0.270 nan 8.280 nan 0.000 0.503 404 V N 7.550 127.090 119.914 -0.624 0.000 2.357 404 V HA 0.328 4.449 4.120 0.002 0.000 0.284 404 V C -0.635 174.891 176.094 -0.947 0.000 1.018 404 V CA -0.989 60.783 62.300 -0.881 0.000 0.841 404 V CB 1.276 32.637 31.823 -0.770 0.000 0.991 404 V HN 0.535 nan 8.190 nan 0.000 0.437 405 V N 5.813 125.145 119.914 -0.971 0.000 2.350 405 V HA 0.393 4.515 4.120 0.002 0.000 0.276 405 V C -0.300 175.335 176.094 -0.765 0.000 1.028 405 V CA -0.262 61.609 62.300 -0.716 0.000 0.860 405 V CB 0.948 32.487 31.823 -0.472 0.000 0.990 405 V HN 0.713 nan 8.190 nan 0.000 0.453 406 F N 3.003 122.464 119.950 -0.815 0.000 2.451 406 F HA 0.262 4.791 4.527 0.002 0.000 0.356 406 F C 0.831 176.289 175.800 -0.570 0.000 1.178 406 F CA -0.405 57.061 58.000 -0.890 0.000 1.210 406 F CB 0.392 38.337 39.000 -1.759 0.000 1.504 406 F HN 0.428 nan 8.300 nan 0.000 0.598 407 D N 2.936 123.238 120.400 -0.163 0.000 2.517 407 D HA 0.102 4.743 4.640 0.002 0.000 0.220 407 D C 1.383 177.720 176.300 0.062 0.000 1.158 407 D CA 0.089 54.065 54.000 -0.039 0.000 0.992 407 D CB 0.294 41.081 40.800 -0.021 0.000 1.058 407 D HN 0.429 nan 8.370 nan 0.000 0.516 408 R N 1.747 122.320 120.500 0.121 0.000 2.092 408 R HA -0.076 4.265 4.340 0.002 0.000 0.231 408 R C 2.128 178.551 176.300 0.204 0.000 1.119 408 R CA 1.372 57.631 56.100 0.266 0.000 0.970 408 R CB -0.032 30.466 30.300 0.330 0.000 0.864 408 R HN 0.379 nan 8.270 nan 0.000 0.440 409 A N 1.085 123.994 122.820 0.147 0.000 1.940 409 A HA -0.159 4.163 4.320 0.002 0.000 0.219 409 A C 1.703 179.324 177.584 0.062 0.000 1.176 409 A CA 1.350 53.450 52.037 0.105 0.000 0.631 409 A CB -0.184 18.865 19.000 0.081 0.000 0.814 409 A HN 0.226 nan 8.150 nan 0.000 0.446 410 R N -1.494 119.027 120.500 0.035 0.000 2.509 410 R HA 0.204 4.545 4.340 0.002 0.000 0.300 410 R C -0.476 175.834 176.300 0.018 0.000 0.985 410 R CA -0.114 55.982 56.100 -0.007 0.000 1.092 410 R CB 0.218 30.466 30.300 -0.088 0.000 1.237 410 R HN 0.399 nan 8.270 nan 0.000 0.546 411 K N 1.722 122.169 120.400 0.078 0.000 3.148 411 K HA -0.235 4.086 4.320 0.002 0.000 0.267 411 K C -0.672 175.996 176.600 0.113 0.000 0.996 411 K CA 1.009 57.363 56.287 0.112 0.000 0.737 411 K CB -1.092 31.450 32.500 0.070 0.000 1.308 411 K HN 0.469 nan 8.250 nan 0.000 0.470 412 R N -0.744 119.821 120.500 0.109 0.000 2.739 412 R HA 0.672 5.013 4.340 0.002 0.000 0.271 412 R C -0.915 175.460 176.300 0.124 0.000 1.010 412 R CA -1.130 55.050 56.100 0.134 0.000 0.897 412 R CB 1.338 31.687 30.300 0.082 0.000 1.236 412 R HN 0.045 nan 8.270 nan 0.000 0.466 413 I N 1.199 121.848 120.570 0.132 0.000 2.406 413 I HA 0.429 4.601 4.170 0.002 0.000 0.290 413 I C 0.106 176.160 176.117 -0.106 0.000 0.999 413 I CA -0.909 60.309 61.300 -0.136 0.000 1.124 413 I CB 2.217 40.064 38.000 -0.255 0.000 1.289 413 I HN 0.868 nan 8.210 nan 0.000 0.441 414 G N 5.457 113.993 108.800 -0.439 0.000 2.371 414 G HA2 0.695 4.656 3.960 0.002 0.000 0.326 414 G HA3 0.695 4.656 3.960 0.002 0.000 0.326 414 G C -1.276 173.158 174.900 -0.776 0.000 1.127 414 G CA -0.215 44.406 45.100 -0.799 0.000 0.885 414 G HN 0.338 nan 8.290 nan 0.000 0.477 415 F N 0.690 120.341 119.950 -0.498 0.000 2.529 415 F HA 0.728 5.257 4.527 0.003 0.000 0.320 415 F C 0.435 176.092 175.800 -0.237 0.000 1.118 415 F CA -0.433 57.383 58.000 -0.306 0.000 0.915 415 F CB 2.702 41.593 39.000 -0.182 0.000 1.161 415 F HN 0.723 nan 8.300 nan 0.000 0.445 416 A N 1.562 124.423 122.820 0.068 0.000 2.594 416 A HA 0.768 5.089 4.320 0.002 0.000 0.291 416 A C -1.518 176.282 177.584 0.361 0.000 1.105 416 A CA -0.836 51.285 52.037 0.140 0.000 0.694 416 A CB 1.132 20.063 19.000 -0.114 0.000 1.291 416 A HN 0.424 nan 8.150 nan 0.000 0.410 417 V N 2.447 122.558 119.914 0.329 0.000 2.529 417 V HA 0.360 4.482 4.120 0.002 0.000 0.292 417 V C 1.114 177.322 176.094 0.190 0.000 1.028 417 V CA 0.636 63.086 62.300 0.250 0.000 1.074 417 V CB 0.507 32.374 31.823 0.074 0.000 0.958 417 V HN 1.061 nan 8.190 nan 0.000 0.481 418 S N 4.638 120.436 115.700 0.163 0.000 2.672 418 S HA 0.573 5.044 4.470 0.002 0.000 0.276 418 S C 1.296 175.955 174.600 0.098 0.000 1.207 418 S CA -0.094 58.196 58.200 0.150 0.000 1.002 418 S CB 1.735 65.033 63.200 0.164 0.000 0.998 418 S HN 1.003 nan 8.310 nan 0.000 0.542 419 A N 0.204 123.057 122.820 0.055 0.000 2.125 419 A HA -0.024 4.297 4.320 0.002 0.000 0.219 419 A C 1.779 179.432 177.584 0.115 0.000 1.156 419 A CA 1.174 53.244 52.037 0.055 0.000 0.671 419 A CB -1.552 17.443 19.000 -0.009 0.000 0.794 419 A HN 1.493 nan 8.150 nan 0.000 0.459 420 c N 0.126 118.780 118.600 0.091 0.000 2.352 420 c HA 0.467 5.038 4.570 0.002 0.000 0.321 420 c C 0.747 174.849 174.090 0.021 0.000 1.407 420 c CA -0.813 55.544 56.329 0.047 0.000 1.783 420 c CB -2.267 40.254 42.510 0.018 0.000 2.698 420 c HN 0.621 nan 8.230 nan 0.000 0.555 421 H N -0.282 118.757 119.070 -0.052 0.000 2.757 421 H HA 0.453 5.010 4.556 0.002 0.000 0.370 421 H C -0.619 174.698 175.328 -0.018 0.000 1.172 421 H CA -0.075 55.912 56.048 -0.102 0.000 1.426 421 H CB 0.546 30.234 29.762 -0.124 0.000 1.438 421 H HN 0.240 nan 8.280 nan 0.000 0.612 422 V N 4.616 124.442 119.914 -0.147 0.000 2.509 422 V HA 0.273 4.395 4.120 0.002 0.000 0.284 422 V C 0.287 176.352 176.094 -0.048 0.000 1.047 422 V CA -0.152 62.046 62.300 -0.171 0.000 0.952 422 V CB 0.575 32.283 31.823 -0.191 0.000 0.988 422 V HN 1.122 nan 8.190 nan 0.000 0.469 423 H N 2.284 121.171 119.070 -0.304 0.000 3.057 423 H HA 0.395 4.952 4.556 0.002 0.000 0.308 423 H C -1.612 173.587 175.328 -0.215 0.000 1.276 423 H CA -0.941 54.990 56.048 -0.196 0.000 1.325 423 H CB 1.526 31.227 29.762 -0.102 0.000 1.963 423 H HN 0.672 nan 8.280 nan 0.000 0.524 424 D N 0.823 121.064 120.400 -0.265 0.000 2.607 424 D HA 0.105 4.747 4.640 0.002 0.000 0.253 424 D C 1.248 177.453 176.300 -0.158 0.000 1.171 424 D CA -0.277 53.547 54.000 -0.294 0.000 1.084 424 D CB 0.542 41.231 40.800 -0.186 0.000 1.203 424 D HN 0.598 nan 8.370 nan 0.000 0.629 425 E N -0.599 119.454 120.200 -0.245 0.000 2.489 425 E HA 0.009 4.360 4.350 0.002 0.000 0.193 425 E C 0.780 177.107 176.600 -0.455 0.000 1.057 425 E CA 0.407 56.593 56.400 -0.357 0.000 0.866 425 E CB -0.305 29.087 29.700 -0.515 0.000 0.916 425 E HN 0.511 nan 8.360 nan 0.000 0.500 426 F N 0.752 120.718 119.950 0.027 0.000 2.592 426 F HA 0.353 4.881 4.527 0.002 0.000 0.280 426 F C 1.410 177.239 175.800 0.049 0.000 1.083 426 F CA -0.232 57.791 58.000 0.038 0.000 1.365 426 F CB 0.567 39.589 39.000 0.036 0.000 1.100 426 F HN -0.229 nan 8.300 nan 0.000 0.633 427 R N -0.755 119.875 120.500 0.217 0.000 2.867 427 R HA 0.621 4.963 4.340 0.002 0.000 0.268 427 R C -1.072 175.313 176.300 0.140 0.000 1.014 427 R CA -0.667 55.529 56.100 0.160 0.000 0.946 427 R CB 2.153 32.540 30.300 0.145 0.000 1.208 427 R HN -0.193 nan 8.270 nan 0.000 0.477 428 T N -0.229 114.407 114.554 0.136 0.000 2.956 428 T HA 0.550 4.902 4.350 0.002 0.000 0.312 428 T C -1.092 173.687 174.700 0.131 0.000 1.151 428 T CA -0.445 61.754 62.100 0.165 0.000 1.024 428 T CB 1.484 70.448 68.868 0.161 0.000 1.140 428 T HN 0.695 nan 8.240 nan 0.000 0.473 429 A N 2.361 125.253 122.820 0.120 0.000 2.520 429 A HA 0.692 5.013 4.320 0.002 0.000 0.235 429 A C 0.515 178.196 177.584 0.162 0.000 1.065 429 A CA 0.304 52.398 52.037 0.097 0.000 0.764 429 A CB -0.384 18.542 19.000 -0.124 0.000 1.002 429 A HN 1.510 nan 8.150 nan 0.000 0.502 430 A N 1.123 124.106 122.820 0.271 0.000 2.572 430 A HA 0.662 4.983 4.320 0.002 0.000 0.295 430 A C -1.157 176.586 177.584 0.265 0.000 1.072 430 A CA -0.435 51.739 52.037 0.227 0.000 0.691 430 A CB 1.551 20.625 19.000 0.122 0.000 1.291 430 A HN 1.389 nan 8.150 nan 0.000 0.404 431 V N 2.019 122.048 119.914 0.192 0.000 2.409 431 V HA 0.566 4.687 4.120 0.002 0.000 0.290 431 V C -0.694 175.397 176.094 -0.006 0.000 1.017 431 V CA -0.350 61.998 62.300 0.080 0.000 0.841 431 V CB 1.034 32.953 31.823 0.159 0.000 1.003 431 V HN 0.981 nan 8.190 nan 0.000 0.426 432 E N 3.155 123.258 120.200 -0.162 0.000 2.356 432 E HA 0.894 5.245 4.350 0.002 0.000 0.275 432 E C -0.185 176.112 176.600 -0.505 0.000 0.904 432 E CA -0.965 55.297 56.400 -0.230 0.000 0.757 432 E CB 3.060 32.754 29.700 -0.011 0.000 1.232 432 E HN 0.788 nan 8.360 nan 0.000 0.442 433 G N 1.096 109.429 108.800 -0.778 0.000 2.489 433 G HA2 0.505 4.467 3.960 0.002 0.000 0.305 433 G HA3 0.505 4.467 3.960 0.002 0.000 0.305 433 G C -2.973 171.633 174.900 -0.490 0.000 1.311 433 G CA -0.838 43.675 45.100 -0.979 0.000 0.813 433 G HN 0.435 nan 8.290 nan 0.000 0.480 434 P HA 0.678 nan 4.420 nan 0.000 0.279 434 P C -1.457 175.562 177.300 -0.470 0.000 1.252 434 P CA -0.366 62.583 63.100 -0.251 0.000 0.811 434 P CB 1.244 33.016 31.700 0.120 0.000 1.035 435 F N -0.327 119.632 119.950 0.016 0.000 2.522 435 F HA 0.458 4.986 4.527 0.002 0.000 0.324 435 F C 0.205 176.039 175.800 0.056 0.000 1.077 435 F CA -0.835 57.200 58.000 0.058 0.000 0.944 435 F CB 2.077 41.157 39.000 0.132 0.000 1.175 435 F HN -0.045 nan 8.300 nan 0.000 0.468 436 V N 1.152 121.195 119.914 0.215 0.000 2.604 436 V HA 0.586 4.707 4.120 0.002 0.000 0.305 436 V C -0.348 175.801 176.094 0.091 0.000 1.043 436 V CA -0.634 61.742 62.300 0.127 0.000 0.888 436 V CB 2.072 33.947 31.823 0.086 0.000 0.995 436 V HN 0.815 nan 8.190 nan 0.000 0.429 437 T N 2.469 117.059 114.554 0.060 0.000 2.885 437 T HA 0.638 4.989 4.350 0.002 0.000 0.285 437 T C 0.628 175.343 174.700 0.026 0.000 1.019 437 T CA 0.276 62.391 62.100 0.026 0.000 1.010 437 T CB 1.631 70.501 68.868 0.003 0.000 1.022 437 T HN 0.731 nan 8.240 nan 0.000 0.466 438 L N 1.989 123.221 121.223 0.016 0.000 2.446 438 L HA 0.421 4.762 4.340 0.002 0.000 0.219 438 L C 1.147 178.024 176.870 0.010 0.000 1.116 438 L CA 0.797 55.646 54.840 0.015 0.000 0.844 438 L CB -0.947 41.118 42.059 0.011 0.000 0.970 438 L HN 0.851 nan 8.230 nan 0.000 0.457 439 D N -0.300 120.103 120.400 0.005 0.000 2.371 439 D HA 0.181 4.822 4.640 0.002 0.000 0.256 439 D C 0.940 177.245 176.300 0.008 0.000 1.193 439 D CA -0.010 53.992 54.000 0.002 0.000 0.881 439 D CB 1.132 41.929 40.800 -0.005 0.000 1.143 439 D HN 0.471 nan 8.370 nan 0.000 0.473 440 M N 1.901 121.505 119.600 0.008 0.000 2.495 440 M HA 0.034 4.515 4.480 0.002 0.000 0.237 440 M C 0.882 177.188 176.300 0.011 0.000 1.131 440 M CA -0.060 55.247 55.300 0.012 0.000 1.032 440 M CB 0.122 32.728 32.600 0.010 0.000 1.513 440 M HN 0.434 nan 8.290 nan 0.000 0.488 441 E N 2.373 122.577 120.200 0.005 0.000 2.442 441 E HA -0.088 4.264 4.350 0.002 0.000 0.262 441 E C -0.810 175.798 176.600 0.013 0.000 1.004 441 E CA 0.158 56.560 56.400 0.002 0.000 0.928 441 E CB 0.600 30.296 29.700 -0.006 0.000 0.937 441 E HN 0.110 nan 8.360 nan 0.000 0.446 442 D N 2.701 123.109 120.400 0.013 0.000 2.308 442 D HA 0.072 4.713 4.640 0.002 0.000 0.251 442 D C -0.119 176.202 176.300 0.035 0.000 1.127 442 D CA -0.526 53.491 54.000 0.028 0.000 0.876 442 D CB 0.744 41.559 40.800 0.025 0.000 1.176 442 D HN 0.397 nan 8.370 nan 0.000 0.446 443 c N 3.451 122.085 118.600 0.057 0.000 2.626 443 c HA 0.347 4.918 4.570 0.002 0.000 0.266 443 c C 1.387 175.545 174.090 0.113 0.000 1.317 443 c CA -0.204 56.172 56.329 0.079 0.000 1.716 443 c CB -1.039 41.530 42.510 0.099 0.000 1.819 443 c HN 0.699 nan 8.230 nan 0.000 0.578 444 G N -0.995 107.869 108.800 0.106 0.000 2.432 444 G HA2 0.167 4.128 3.960 0.002 0.000 0.239 444 G HA3 0.167 4.128 3.960 0.002 0.000 0.239 444 G C 0.186 175.182 174.900 0.159 0.000 1.291 444 G CA 0.037 45.223 45.100 0.143 0.000 0.863 444 G HN 0.469 nan 8.290 nan 0.000 0.560 445 Y N 2.384 122.744 120.300 0.101 0.000 2.243 445 Y HA 0.034 4.585 4.550 0.002 0.000 0.293 445 Y C 1.482 177.433 175.900 0.084 0.000 1.124 445 Y CA 0.864 59.026 58.100 0.104 0.000 1.159 445 Y CB 0.205 38.772 38.460 0.180 0.000 1.008 445 Y HN 0.442 nan 8.280 nan 0.000 0.527 446 N N 0.307 119.122 118.700 0.191 0.000 2.413 446 N HA 0.502 5.244 4.740 0.002 0.000 0.266 446 N C -0.090 175.426 175.510 0.010 0.000 1.238 446 N CA 1.008 54.102 53.050 0.072 0.000 0.972 446 N CB 1.132 39.702 38.487 0.139 0.000 1.210 446 N HN 0.260 nan 8.380 nan 0.000 0.547 447 I N 0.000 120.562 120.570 -0.014 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