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 2xfj_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 XXXXXXXASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.664 176.600 0.107 0.000 1.382 62 E CA 0.000 56.453 56.400 0.088 0.000 0.976 62 E CB 0.000 29.762 29.700 0.103 0.000 0.812 63 M N 1.138 120.792 119.600 0.090 0.000 2.492 63 M HA 0.211 4.693 4.480 0.004 0.000 0.255 63 M C 0.379 176.719 176.300 0.065 0.000 1.139 63 M CA 0.163 55.520 55.300 0.095 0.000 1.096 63 M CB 0.925 33.589 32.600 0.106 0.000 1.360 63 M HN -0.071 nan 8.290 nan 0.000 0.480 64 V N 2.674 122.616 119.914 0.047 0.000 2.673 64 V HA -0.083 4.040 4.120 0.004 0.000 0.303 64 V C 0.330 176.423 176.094 -0.003 0.000 1.046 64 V CA 0.576 62.891 62.300 0.025 0.000 1.126 64 V CB 0.347 32.178 31.823 0.014 0.000 0.934 64 V HN 0.530 nan 8.190 nan 0.000 0.487 65 D N 2.699 123.094 120.400 -0.008 0.000 2.981 65 D HA -0.170 4.472 4.640 0.004 0.000 0.223 65 D C 0.971 177.234 176.300 -0.063 0.000 1.151 65 D CA 1.203 55.183 54.000 -0.033 0.000 0.827 65 D CB -1.007 39.767 40.800 -0.044 0.000 1.101 65 D HN 0.931 nan 8.370 nan 0.000 0.426 66 N N 0.232 118.909 118.700 -0.037 0.000 2.398 66 N HA -0.037 4.705 4.740 0.004 0.000 0.188 66 N C 0.471 175.962 175.510 -0.030 0.000 1.122 66 N CA 0.240 53.266 53.050 -0.040 0.000 0.866 66 N CB 0.121 38.633 38.487 0.042 0.000 0.970 66 N HN 0.348 nan 8.380 nan 0.000 0.462 67 L N 0.343 121.541 121.223 -0.042 0.000 2.325 67 L HA 0.555 4.897 4.340 0.004 0.000 0.278 67 L C 0.335 177.120 176.870 -0.142 0.000 1.023 67 L CA -0.877 53.919 54.840 -0.074 0.000 0.811 67 L CB 1.528 43.585 42.059 -0.002 0.000 1.249 67 L HN -0.070 nan 8.230 nan 0.000 0.431 68 R N 0.955 121.213 120.500 -0.404 0.000 2.888 68 R HA 0.884 5.226 4.340 0.004 0.000 0.264 68 R C -0.521 175.354 176.300 -0.708 0.000 1.045 68 R CA -0.871 54.929 56.100 -0.499 0.000 0.962 68 R CB 2.164 32.148 30.300 -0.527 0.000 1.210 68 R HN 0.833 nan 8.270 nan 0.000 0.479 69 G N 0.243 108.805 108.800 -0.396 0.000 2.441 69 G HA2 0.336 4.298 3.960 0.004 0.000 0.294 69 G HA3 0.336 4.298 3.960 0.004 0.000 0.294 69 G C -1.661 173.186 174.900 -0.089 0.000 1.393 69 G CA -0.712 44.251 45.100 -0.229 0.000 0.796 69 G HN 0.191 nan 8.290 nan 0.000 0.494 70 K N 0.510 120.889 120.400 -0.035 0.000 2.221 70 K HA 0.577 4.899 4.320 0.004 0.000 0.258 70 K C 0.142 176.676 176.600 -0.109 0.000 0.944 70 K CA -0.569 55.688 56.287 -0.050 0.000 0.823 70 K CB 2.049 34.548 32.500 -0.002 0.000 1.113 70 K HN 0.522 nan 8.250 nan 0.000 0.431 71 S N 0.826 116.470 115.700 -0.094 0.000 2.593 71 S HA 0.051 4.523 4.470 0.004 0.000 0.300 71 S C 1.244 175.822 174.600 -0.036 0.000 1.267 71 S CA 1.618 59.776 58.200 -0.068 0.000 1.065 71 S CB -0.374 62.813 63.200 -0.020 0.000 0.807 71 S HN 0.883 nan 8.310 nan 0.000 0.499 72 G N 3.949 112.738 108.800 -0.019 0.000 2.184 72 G HA2 -0.255 3.707 3.960 0.004 0.000 0.264 72 G HA3 -0.255 3.707 3.960 0.004 0.000 0.264 72 G C 0.398 175.313 174.900 0.025 0.000 0.975 72 G CA 0.751 45.858 45.100 0.013 0.000 0.642 72 G HN 0.759 nan 8.290 nan 0.000 0.536 73 Q N -0.474 119.339 119.800 0.023 0.000 2.149 73 Q HA 0.470 4.812 4.340 0.004 0.000 0.221 73 Q C 0.984 177.116 176.000 0.220 0.000 0.807 73 Q CA 0.219 56.098 55.803 0.126 0.000 1.000 73 Q CB 1.618 30.421 28.738 0.108 0.000 1.157 73 Q HN 1.682 nan 8.270 nan 0.000 0.487 74 G N 0.813 109.633 108.800 0.033 0.000 2.699 74 G HA2 -0.230 3.732 3.960 0.004 0.000 0.686 74 G HA3 -0.230 3.732 3.960 0.004 0.000 0.686 74 G C -1.340 173.500 174.900 -0.100 0.000 1.301 74 G CA -0.971 44.121 45.100 -0.013 0.000 0.816 74 G HN 0.135 nan 8.290 nan 0.000 0.595 75 Y N 0.106 120.388 120.300 -0.030 0.000 2.360 75 Y HA 0.689 5.241 4.550 0.003 0.000 0.337 75 Y C 0.691 176.562 175.900 -0.048 0.000 1.039 75 Y CA -0.162 57.900 58.100 -0.064 0.000 1.109 75 Y CB 1.828 40.239 38.460 -0.083 0.000 1.201 75 Y HN 0.811 nan 8.280 nan 0.000 0.458 76 Y N -0.066 120.288 120.300 0.090 0.000 2.545 76 Y HA 0.821 5.373 4.550 0.003 0.000 0.348 76 Y C -1.715 174.218 175.900 0.055 0.000 1.002 76 Y CA -1.690 56.427 58.100 0.030 0.000 1.039 76 Y CB 0.928 39.431 38.460 0.073 0.000 1.271 76 Y HN 0.419 nan 8.280 nan 0.000 0.467 77 V N 1.833 121.880 119.914 0.221 0.000 2.769 77 V HA 0.388 4.510 4.120 0.004 0.000 0.312 77 V C -0.695 175.518 176.094 0.198 0.000 1.061 77 V CA -0.853 61.533 62.300 0.144 0.000 0.931 77 V CB 1.802 33.647 31.823 0.037 0.000 1.010 77 V HN 0.975 nan 8.190 nan 0.000 0.433 78 E N 5.033 125.349 120.200 0.193 0.000 2.338 78 E HA 0.472 4.824 4.350 0.004 0.000 0.272 78 E C -0.833 175.819 176.600 0.087 0.000 1.029 78 E CA -0.200 56.302 56.400 0.170 0.000 0.872 78 E CB 0.871 30.697 29.700 0.210 0.000 1.015 78 E HN 0.646 nan 8.360 nan 0.000 0.417 79 M N 1.873 121.507 119.600 0.056 0.000 2.631 79 M HA 0.322 4.805 4.480 0.004 0.000 0.288 79 M C -0.567 175.746 176.300 0.022 0.000 1.260 79 M CA -0.961 54.344 55.300 0.008 0.000 0.842 79 M CB 2.436 35.015 32.600 -0.035 0.000 1.743 79 M HN 0.535 nan 8.290 nan 0.000 0.461 80 T N -0.691 113.871 114.554 0.014 0.000 2.887 80 T HA 0.834 5.186 4.350 0.004 0.000 0.288 80 T C -0.915 173.801 174.700 0.026 0.000 1.021 80 T CA -0.715 61.397 62.100 0.020 0.000 1.000 80 T CB 1.530 70.409 68.868 0.019 0.000 1.034 80 T HN 0.429 nan 8.240 nan 0.000 0.467 81 V N 1.754 121.670 119.914 0.004 0.000 2.789 81 V HA 0.889 5.011 4.120 0.004 0.000 0.311 81 V C 0.808 176.936 176.094 0.055 0.000 1.073 81 V CA 0.270 62.551 62.300 -0.032 0.000 0.921 81 V CB 0.964 32.607 31.823 -0.300 0.000 1.009 81 V HN 1.674 nan 8.190 nan 0.000 0.426 82 G N 2.980 111.852 108.800 0.120 0.000 2.756 82 G HA2 0.075 4.037 3.960 0.004 0.000 0.678 82 G HA3 0.075 4.037 3.960 0.004 0.000 0.678 82 G C -0.438 174.536 174.900 0.124 0.000 1.349 82 G CA -0.068 45.148 45.100 0.194 0.000 0.847 82 G HN 1.217 nan 8.290 nan 0.000 0.548 83 S N 1.526 117.296 115.700 0.116 0.000 2.733 83 S HA 0.766 5.238 4.470 0.004 0.000 0.294 83 S C -2.264 172.374 174.600 0.064 0.000 1.149 83 S CA -0.614 57.631 58.200 0.075 0.000 1.034 83 S CB 1.850 65.088 63.200 0.065 0.000 1.015 83 S HN 0.721 nan 8.310 nan 0.000 0.486 84 P HA 0.312 nan 4.420 nan 0.000 0.272 84 P C -2.919 174.409 177.300 0.047 0.000 1.230 84 P CA -1.622 61.501 63.100 0.037 0.000 0.788 84 P CB -0.640 31.074 31.700 0.023 0.000 0.949 85 P HA 0.176 nan 4.420 nan 0.000 0.271 85 P C -0.580 176.742 177.300 0.036 0.000 1.226 85 P CA 0.294 63.418 63.100 0.041 0.000 0.765 85 P CB 0.265 31.981 31.700 0.027 0.000 0.835 86 Q N 1.487 121.318 119.800 0.051 0.000 2.303 86 Q HA 0.300 4.642 4.340 0.004 0.000 0.257 86 Q C -0.189 175.827 176.000 0.026 0.000 0.941 86 Q CA -0.363 55.465 55.803 0.041 0.000 0.931 86 Q CB 0.772 29.561 28.738 0.086 0.000 1.215 86 Q HN 0.356 nan 8.270 nan 0.000 0.437 87 T N 3.951 118.516 114.554 0.017 0.000 2.832 87 T HA 0.452 4.805 4.350 0.004 0.000 0.296 87 T C -0.195 174.519 174.700 0.024 0.000 0.968 87 T CA -0.125 61.988 62.100 0.023 0.000 1.107 87 T CB 0.231 69.114 68.868 0.025 0.000 0.916 87 T HN 0.333 nan 8.240 nan 0.000 0.517 88 L N 3.368 124.612 121.223 0.035 0.000 2.434 88 L HA 0.463 4.805 4.340 0.004 0.000 0.260 88 L C -0.085 176.824 176.870 0.066 0.000 0.983 88 L CA -1.006 53.858 54.840 0.040 0.000 0.820 88 L CB 2.318 44.396 42.059 0.033 0.000 1.361 88 L HN 0.558 nan 8.230 nan 0.000 0.410 89 N N 2.403 121.135 118.700 0.052 0.000 2.434 89 N HA 0.531 5.273 4.740 0.004 0.000 0.272 89 N C -1.201 174.378 175.510 0.115 0.000 1.040 89 N CA -0.566 52.523 53.050 0.066 0.000 0.956 89 N CB 1.357 39.731 38.487 -0.189 0.000 1.108 89 N HN 0.237 nan 8.380 nan 0.000 0.481 90 I N 3.124 123.792 120.570 0.163 0.000 2.447 90 I HA 0.220 4.392 4.170 0.004 0.000 0.287 90 I C -0.054 176.089 176.117 0.044 0.000 1.023 90 I CA -0.664 60.705 61.300 0.115 0.000 1.083 90 I CB 1.492 39.551 38.000 0.099 0.000 1.245 90 I HN 0.485 nan 8.210 nan 0.000 0.434 91 L N 7.700 128.819 121.223 -0.173 0.000 2.455 91 L HA 0.230 4.572 4.340 0.004 0.000 0.272 91 L C 0.109 176.853 176.870 -0.210 0.000 1.174 91 L CA -0.306 54.318 54.840 -0.359 0.000 0.869 91 L CB 0.886 42.328 42.059 -1.028 0.000 1.130 91 L HN 0.501 nan 8.230 nan 0.000 0.474 92 V N 1.615 121.445 119.914 -0.140 0.000 2.385 92 V HA 0.410 4.532 4.120 0.004 0.000 0.269 92 V C -0.536 175.470 176.094 -0.148 0.000 1.043 92 V CA -0.547 61.662 62.300 -0.153 0.000 0.906 92 V CB 1.138 32.868 31.823 -0.154 0.000 0.995 92 V HN 0.782 nan 8.190 nan 0.000 0.467 93 D N 3.973 124.286 120.400 -0.144 0.000 2.454 93 D HA 0.305 4.947 4.640 0.004 0.000 0.247 93 D C 1.205 177.472 176.300 -0.054 0.000 1.129 93 D CA 0.214 54.162 54.000 -0.086 0.000 0.877 93 D CB 1.885 42.649 40.800 -0.061 0.000 1.082 93 D HN 0.802 nan 8.370 nan 0.000 0.537 94 T N -0.209 114.312 114.554 -0.055 0.000 3.160 94 T HA 0.107 4.459 4.350 0.004 0.000 0.257 94 T C 1.516 176.346 174.700 0.218 0.000 1.147 94 T CA 0.386 62.508 62.100 0.037 0.000 1.064 94 T CB 0.145 68.901 68.868 -0.185 0.000 0.949 94 T HN 0.288 nan 8.240 nan 0.000 0.526 95 G N 0.789 109.685 108.800 0.160 0.000 3.189 95 G HA2 0.439 4.401 3.960 0.004 0.000 0.225 95 G HA3 0.439 4.401 3.960 0.004 0.000 0.225 95 G C 0.310 175.341 174.900 0.218 0.000 1.159 95 G CA 0.121 45.357 45.100 0.226 0.000 0.763 95 G HN 0.785 nan 8.290 nan 0.000 0.549 96 S N -2.035 113.751 115.700 0.143 0.000 2.705 96 S HA 0.646 5.118 4.470 0.004 0.000 0.280 96 S C -0.082 174.558 174.600 0.067 0.000 1.174 96 S CA -0.245 58.026 58.200 0.118 0.000 0.823 96 S CB 1.758 65.129 63.200 0.285 0.000 1.162 96 S HN -0.056 nan 8.310 nan 0.000 0.487 97 S N 0.093 115.831 115.700 0.064 0.000 2.900 97 S HA 0.380 4.852 4.470 0.004 0.000 0.253 97 S C -0.578 174.104 174.600 0.137 0.000 1.029 97 S CA -0.455 57.786 58.200 0.069 0.000 1.096 97 S CB -0.358 62.854 63.200 0.019 0.000 1.067 97 S HN 0.680 nan 8.310 nan 0.000 0.610 98 N N 1.332 120.148 118.700 0.194 0.000 2.430 98 N HA 0.464 5.206 4.740 0.004 0.000 0.292 98 N C -1.287 174.429 175.510 0.344 0.000 1.051 98 N CA -0.415 52.798 53.050 0.270 0.000 0.917 98 N CB 1.030 39.709 38.487 0.321 0.000 1.164 98 N HN 0.289 nan 8.380 nan 0.000 0.484 99 F N 2.254 122.288 119.950 0.140 0.000 2.391 99 F HA 0.669 5.198 4.527 0.002 0.000 0.359 99 F C -0.382 175.435 175.800 0.029 0.000 1.122 99 F CA -0.618 57.420 58.000 0.064 0.000 1.120 99 F CB 0.399 39.434 39.000 0.058 0.000 1.142 99 F HN 0.453 nan 8.300 nan 0.000 0.483 100 A N 5.735 128.402 122.820 -0.256 0.000 2.486 100 A HA 0.727 5.049 4.320 0.004 0.000 0.300 100 A C -1.528 175.786 177.584 -0.451 0.000 1.048 100 A CA -0.537 51.198 52.037 -0.504 0.000 0.696 100 A CB 1.684 20.215 19.000 -0.782 0.000 1.278 100 A HN 0.995 nan 8.150 nan 0.000 0.405 101 V N -0.475 119.194 119.914 -0.409 0.000 2.789 101 V HA 0.912 5.034 4.120 0.004 0.000 0.311 101 V C 0.429 176.522 176.094 -0.001 0.000 1.073 101 V CA -0.254 61.948 62.300 -0.162 0.000 0.921 101 V CB 1.225 32.895 31.823 -0.254 0.000 1.009 101 V HN 1.824 nan 8.190 nan 0.000 0.426 102 G N 1.949 110.853 108.800 0.173 0.000 2.265 102 G HA2 0.490 4.453 3.960 0.004 0.000 0.240 102 G HA3 0.490 4.453 3.960 0.004 0.000 0.240 102 G C 0.544 175.527 174.900 0.138 0.000 1.270 102 G CA 0.263 45.447 45.100 0.140 0.000 0.901 102 G HN 2.035 nan 8.290 nan 0.000 0.507 103 A N 1.424 124.294 122.820 0.084 0.000 2.630 103 A HA 0.781 5.103 4.320 0.004 0.000 0.287 103 A C 0.629 178.174 177.584 -0.065 0.000 1.040 103 A CA 0.786 52.896 52.037 0.121 0.000 0.971 103 A CB 0.151 19.197 19.000 0.076 0.000 1.241 103 A HN 1.948 nan 8.150 nan 0.000 0.558 104 A N 0.047 122.645 122.820 -0.369 0.000 2.594 104 A HA 0.766 5.088 4.320 0.004 0.000 0.295 104 A C -3.311 173.720 177.584 -0.921 0.000 1.071 104 A CA -1.438 50.211 52.037 -0.647 0.000 0.685 104 A CB 0.588 19.436 19.000 -0.253 0.000 1.285 104 A HN 0.007 nan 8.150 nan 0.000 0.405 105 P HA 0.219 nan 4.420 nan 0.000 0.265 105 P C -0.770 176.388 177.300 -0.237 0.000 1.187 105 P CA 0.686 63.475 63.100 -0.518 0.000 0.766 105 P CB 0.182 31.712 31.700 -0.282 0.000 0.820 106 H N 3.137 122.038 119.070 -0.281 0.000 2.996 106 H HA 0.223 4.781 4.556 0.004 0.000 0.368 106 H C -2.106 173.070 175.328 -0.253 0.000 1.185 106 H CA -1.873 54.024 56.048 -0.252 0.000 1.160 106 H CB 2.076 31.674 29.762 -0.274 0.000 1.820 106 H HN 0.130 nan 8.280 nan 0.000 0.547 107 P HA -0.057 nan 4.420 nan 0.000 0.219 107 P C 0.799 178.081 177.300 -0.030 0.000 1.146 107 P CA 1.356 64.230 63.100 -0.376 0.000 0.808 107 P CB -0.011 31.294 31.700 -0.658 0.000 0.779 108 F N -2.063 117.961 119.950 0.123 0.000 2.664 108 F HA 0.211 4.740 4.527 0.003 0.000 0.303 108 F C 0.898 176.482 175.800 -0.361 0.000 1.092 108 F CA -0.677 57.263 58.000 -0.101 0.000 1.305 108 F CB 0.242 39.202 39.000 -0.065 0.000 1.054 108 F HN -0.238 nan 8.300 nan 0.000 0.565 109 L N 0.424 121.552 121.223 -0.159 0.000 2.264 109 L HA 0.234 4.576 4.340 0.004 0.000 0.289 109 L C 0.908 177.695 176.870 -0.138 0.000 1.044 109 L CA -0.275 54.379 54.840 -0.309 0.000 0.807 109 L CB 1.064 42.924 42.059 -0.333 0.000 1.192 109 L HN 0.213 nan 8.230 nan 0.000 0.425 110 H N 3.049 122.070 119.070 -0.081 0.000 2.462 110 H HA 0.031 4.589 4.556 0.003 0.000 0.292 110 H C 0.207 175.522 175.328 -0.023 0.000 1.049 110 H CA 0.402 56.422 56.048 -0.047 0.000 1.334 110 H CB 0.304 30.024 29.762 -0.070 0.000 1.404 110 H HN 0.513 nan 8.280 nan 0.000 0.544 111 R N -0.797 119.758 120.500 0.092 0.000 2.728 111 R HA 0.337 4.679 4.340 0.004 0.000 0.274 111 R C -1.974 174.380 176.300 0.089 0.000 1.030 111 R CA -1.087 55.033 56.100 0.034 0.000 0.876 111 R CB 1.367 31.653 30.300 -0.023 0.000 1.259 111 R HN 0.100 nan 8.270 nan 0.000 0.468 112 Y N -2.112 118.168 120.300 -0.034 0.000 2.656 112 Y HA 0.500 5.053 4.550 0.005 0.000 0.334 112 Y C -1.688 174.242 175.900 0.049 0.000 1.179 112 Y CA -1.676 56.410 58.100 -0.023 0.000 1.050 112 Y CB 0.739 39.162 38.460 -0.062 0.000 1.308 112 Y HN 0.612 nan 8.280 nan 0.000 0.456 113 Y N 2.931 123.274 120.300 0.071 0.000 2.496 113 Y HA 0.322 4.873 4.550 0.002 0.000 0.334 113 Y C -0.474 175.422 175.900 -0.007 0.000 1.080 113 Y CA -0.637 57.447 58.100 -0.027 0.000 1.355 113 Y CB 0.865 39.299 38.460 -0.043 0.000 1.193 113 Y HN 0.692 nan 8.280 nan 0.000 0.523 114 Q N 7.266 126.927 119.800 -0.231 0.000 2.465 114 Q HA 0.266 4.608 4.340 0.004 0.000 0.237 114 Q C 0.897 176.563 176.000 -0.556 0.000 1.051 114 Q CA -0.402 55.204 55.803 -0.329 0.000 0.874 114 Q CB 0.969 29.571 28.738 -0.227 0.000 1.207 114 Q HN 0.808 nan 8.270 nan 0.000 0.508 115 R N 1.190 121.185 120.500 -0.843 0.000 2.120 115 R HA -0.191 4.152 4.340 0.004 0.000 0.234 115 R C 2.199 178.227 176.300 -0.454 0.000 1.123 115 R CA 1.410 56.919 56.100 -0.986 0.000 0.975 115 R CB 0.108 29.631 30.300 -1.295 0.000 0.866 115 R HN 0.605 nan 8.270 nan 0.000 0.446 116 Q N 1.085 120.711 119.800 -0.290 0.000 2.291 116 Q HA -0.148 4.194 4.340 0.004 0.000 0.206 116 Q C 1.573 177.523 176.000 -0.083 0.000 0.976 116 Q CA 1.486 57.209 55.803 -0.132 0.000 0.875 116 Q CB -0.149 28.533 28.738 -0.093 0.000 0.927 116 Q HN 0.433 nan 8.270 nan 0.000 0.450 117 L N 0.972 122.132 121.223 -0.105 0.000 2.558 117 L HA 0.182 4.525 4.340 0.004 0.000 0.225 117 L C 1.016 177.880 176.870 -0.010 0.000 1.128 117 L CA -0.053 54.756 54.840 -0.052 0.000 0.868 117 L CB 0.239 42.263 42.059 -0.059 0.000 1.006 117 L HN 0.005 nan 8.230 nan 0.000 0.454 118 S N -0.489 115.210 115.700 -0.002 0.000 2.422 118 S HA 0.167 4.639 4.470 0.004 0.000 0.308 118 S C 1.202 175.868 174.600 0.111 0.000 1.097 118 S CA -0.474 57.776 58.200 0.083 0.000 1.099 118 S CB 1.182 64.483 63.200 0.167 0.000 0.976 118 S HN 0.307 nan 8.310 nan 0.000 0.471 119 S N 3.009 118.764 115.700 0.090 0.000 2.489 119 S HA -0.078 4.394 4.470 0.004 0.000 0.228 119 S C 1.440 176.098 174.600 0.096 0.000 0.995 119 S CA 1.023 59.272 58.200 0.081 0.000 0.934 119 S CB -0.623 62.609 63.200 0.054 0.000 0.771 119 S HN 0.829 nan 8.310 nan 0.000 0.522 120 T N -2.485 112.142 114.554 0.123 0.000 3.086 120 T HA 0.213 4.565 4.350 0.004 0.000 0.250 120 T C 0.305 175.097 174.700 0.154 0.000 1.074 120 T CA -0.535 61.634 62.100 0.115 0.000 0.988 120 T CB -0.688 68.242 68.868 0.103 0.000 0.988 120 T HN 0.414 nan 8.240 nan 0.000 0.530 121 Y N 3.251 123.602 120.300 0.085 0.000 2.610 121 Y HA 0.372 4.924 4.550 0.002 0.000 0.332 121 Y C 0.468 176.408 175.900 0.067 0.000 1.201 121 Y CA -1.044 57.116 58.100 0.101 0.000 1.465 121 Y CB 0.450 38.960 38.460 0.083 0.000 1.283 121 Y HN 0.025 nan 8.280 nan 0.000 0.563 122 R N 5.648 125.722 120.500 -0.710 0.000 2.476 122 R HA 0.188 4.530 4.340 0.004 0.000 0.305 122 R C -1.690 174.093 176.300 -0.862 0.000 0.965 122 R CA -0.714 55.019 56.100 -0.613 0.000 0.867 122 R CB 0.958 31.113 30.300 -0.241 0.000 1.176 122 R HN 0.863 nan 8.270 nan 0.000 0.447 123 D N 3.948 123.954 120.400 -0.656 0.000 2.351 123 D HA 0.082 4.724 4.640 0.004 0.000 0.251 123 D C 0.827 177.055 176.300 -0.121 0.000 1.137 123 D CA -0.140 53.688 54.000 -0.286 0.000 0.879 123 D CB 1.058 41.849 40.800 -0.015 0.000 1.181 123 D HN 0.589 nan 8.370 nan 0.000 0.448 124 L N 3.396 124.595 121.223 -0.040 0.000 2.592 124 L HA 0.233 4.575 4.340 0.004 0.000 0.227 124 L C 0.840 177.722 176.870 0.020 0.000 1.127 124 L CA -0.172 54.665 54.840 -0.006 0.000 0.884 124 L CB -0.177 41.894 42.059 0.019 0.000 1.065 124 L HN 0.516 nan 8.230 nan 0.000 0.457 125 R N 0.876 121.396 120.500 0.034 0.000 3.336 125 R HA -0.196 4.146 4.340 0.004 0.000 0.260 125 R C -0.368 175.958 176.300 0.043 0.000 1.032 125 R CA 0.438 56.561 56.100 0.040 0.000 0.693 125 R CB -1.365 28.950 30.300 0.025 0.000 1.134 125 R HN 0.107 nan 8.270 nan 0.000 0.433 126 K N -0.262 120.173 120.400 0.058 0.000 2.571 126 K HA 0.428 4.750 4.320 0.004 0.000 0.252 126 K C -0.322 176.326 176.600 0.080 0.000 0.956 126 K CA 0.052 56.375 56.287 0.059 0.000 0.822 126 K CB 1.785 34.317 32.500 0.053 0.000 1.286 126 K HN 0.166 nan 8.250 nan 0.000 0.439 127 G N 1.286 110.132 108.800 0.077 0.000 2.504 127 G HA2 0.607 4.569 3.960 0.004 0.000 0.288 127 G HA3 0.607 4.569 3.960 0.004 0.000 0.288 127 G C -1.206 173.758 174.900 0.105 0.000 1.182 127 G CA -0.413 44.745 45.100 0.098 0.000 0.894 127 G HN 0.566 nan 8.290 nan 0.000 0.521 128 V N 0.437 120.437 119.914 0.143 0.000 3.012 128 V HA 0.704 4.826 4.120 0.004 0.000 0.307 128 V C -2.043 174.112 176.094 0.101 0.000 1.166 128 V CA -0.990 61.381 62.300 0.118 0.000 0.974 128 V CB 2.023 33.933 31.823 0.145 0.000 1.040 128 V HN 0.844 nan 8.190 nan 0.000 0.428 129 Y N 5.095 125.280 120.300 -0.191 0.000 2.361 129 Y HA 0.802 5.354 4.550 0.004 0.000 0.337 129 Y C -1.253 174.281 175.900 -0.610 0.000 0.965 129 Y CA -0.761 57.130 58.100 -0.348 0.000 1.091 129 Y CB 2.127 40.456 38.460 -0.217 0.000 1.182 129 Y HN 0.467 nan 8.280 nan 0.000 0.450 130 V N 9.051 127.966 119.914 -1.665 0.000 2.443 130 V HA 0.496 4.618 4.120 0.004 0.000 0.293 130 V C -2.558 172.460 176.094 -1.793 0.000 1.021 130 V CA -1.604 59.659 62.300 -1.729 0.000 0.848 130 V CB 1.851 32.523 31.823 -1.920 0.000 0.998 130 V HN 0.689 nan 8.190 nan 0.000 0.424 131 P HA 0.553 nan 4.420 nan 0.000 0.303 131 P C -1.650 175.237 177.300 -0.688 0.000 1.350 131 P CA -0.497 62.084 63.100 -0.865 0.000 0.880 131 P CB 1.563 32.963 31.700 -0.500 0.000 1.018 132 Y N -0.281 119.896 120.300 -0.204 0.000 2.699 132 Y HA 0.323 4.875 4.550 0.003 0.000 0.326 132 Y C 2.350 178.233 175.900 -0.029 0.000 1.141 132 Y CA -0.383 57.672 58.100 -0.076 0.000 1.246 132 Y CB -0.065 38.401 38.460 0.009 0.000 1.426 132 Y HN 0.192 nan 8.280 nan 0.000 0.559 133 T N -0.678 113.989 114.554 0.187 0.000 2.708 133 T HA -0.204 4.148 4.350 0.004 0.000 0.266 133 T C 0.465 175.230 174.700 0.110 0.000 1.037 133 T CA 1.322 63.481 62.100 0.098 0.000 1.146 133 T CB -0.162 68.743 68.868 0.062 0.000 0.865 133 T HN 0.460 nan 8.240 nan 0.000 0.435 134 Q N 0.476 120.366 119.800 0.150 0.000 2.368 134 Q HA 0.474 4.816 4.340 0.004 0.000 0.263 134 Q C -0.182 175.963 176.000 0.242 0.000 1.009 134 Q CA -0.225 55.667 55.803 0.148 0.000 0.818 134 Q CB 0.764 29.565 28.738 0.105 0.000 1.239 134 Q HN 0.500 nan 8.270 nan 0.000 0.464 135 G N 2.867 111.807 108.800 0.234 0.000 2.707 135 G HA2 -0.161 3.802 3.960 0.004 0.000 0.686 135 G HA3 -0.161 3.802 3.960 0.004 0.000 0.686 135 G C -1.451 173.602 174.900 0.256 0.000 1.315 135 G CA -0.281 45.005 45.100 0.309 0.000 0.832 135 G HN 0.796 nan 8.290 nan 0.000 0.573 136 K N -0.873 119.621 120.400 0.157 0.000 2.575 136 K HA 0.773 5.095 4.320 0.004 0.000 0.279 136 K C -0.600 175.939 176.600 -0.101 0.000 0.969 136 K CA -0.982 55.213 56.287 -0.154 0.000 0.868 136 K CB 1.981 34.390 32.500 -0.152 0.000 1.457 136 K HN 1.630 nan 8.250 nan 0.000 0.426 137 W N 0.652 121.756 121.300 -0.327 0.000 3.075 137 W HA 0.536 5.199 4.660 0.005 0.000 0.334 137 W C -1.622 174.823 176.519 -0.124 0.000 1.243 137 W CA -0.762 56.441 57.345 -0.237 0.000 1.170 137 W CB 1.111 30.310 29.460 -0.435 0.000 1.452 137 W HN 0.887 nan 8.180 nan 0.000 0.572 138 E N 1.287 121.758 120.200 0.452 0.000 2.343 138 E HA 0.839 5.191 4.350 0.004 0.000 0.270 138 E C -0.600 176.268 176.600 0.447 0.000 0.895 138 E CA -0.875 55.772 56.400 0.412 0.000 0.767 138 E CB 2.663 32.523 29.700 0.267 0.000 1.248 138 E HN 0.804 nan 8.360 nan 0.000 0.440 139 G N 0.677 109.717 108.800 0.400 0.000 2.619 139 G HA2 0.385 4.348 3.960 0.004 0.000 0.305 139 G HA3 0.385 4.348 3.960 0.004 0.000 0.305 139 G C -1.669 173.354 174.900 0.206 0.000 1.330 139 G CA -0.788 44.465 45.100 0.256 0.000 0.789 139 G HN 0.530 nan 8.290 nan 0.000 0.487 140 E N -0.218 120.075 120.200 0.154 0.000 2.171 140 E HA 0.611 4.963 4.350 0.004 0.000 0.271 140 E C -0.378 176.323 176.600 0.169 0.000 0.916 140 E CA -0.587 55.902 56.400 0.149 0.000 0.774 140 E CB 1.265 31.046 29.700 0.134 0.000 1.128 140 E HN 0.416 nan 8.360 nan 0.000 0.403 141 L N 3.417 124.735 121.223 0.157 0.000 2.417 141 L HA 0.709 5.051 4.340 0.004 0.000 0.268 141 L C 0.814 177.778 176.870 0.156 0.000 1.158 141 L CA 0.151 55.082 54.840 0.152 0.000 0.819 141 L CB 1.092 43.225 42.059 0.122 0.000 1.112 141 L HN 0.732 nan 8.230 nan 0.000 0.458 142 G N 0.346 109.244 108.800 0.164 0.000 2.606 142 G HA2 0.606 4.568 3.960 0.004 0.000 0.300 142 G HA3 0.606 4.568 3.960 0.004 0.000 0.300 142 G C -1.290 173.667 174.900 0.095 0.000 1.360 142 G CA -0.127 45.029 45.100 0.092 0.000 0.783 142 G HN 0.570 nan 8.290 nan 0.000 0.484 143 T N -1.964 112.592 114.554 0.003 0.000 2.906 143 T HA 0.771 5.123 4.350 0.004 0.000 0.295 143 T C -1.511 173.266 174.700 0.128 0.000 1.061 143 T CA -0.616 61.532 62.100 0.080 0.000 1.000 143 T CB 2.926 71.818 68.868 0.039 0.000 1.103 143 T HN 0.627 nan 8.240 nan 0.000 0.486 144 D N 0.053 120.561 120.400 0.180 0.000 2.692 144 D HA 0.348 4.990 4.640 0.004 0.000 0.290 144 D C -0.937 175.460 176.300 0.162 0.000 1.281 144 D CA -0.630 53.493 54.000 0.206 0.000 0.804 144 D CB 1.828 42.821 40.800 0.321 0.000 1.331 144 D HN 0.680 nan 8.370 nan 0.000 0.432 145 L N 0.890 122.198 121.223 0.142 0.000 2.349 145 L HA 0.535 4.877 4.340 0.004 0.000 0.275 145 L C -0.176 176.770 176.870 0.126 0.000 1.115 145 L CA -0.595 54.313 54.840 0.113 0.000 0.820 145 L CB 1.175 43.285 42.059 0.085 0.000 1.135 145 L HN 0.079 nan 8.230 nan 0.000 0.445 146 V N 1.872 121.869 119.914 0.137 0.000 2.709 146 V HA 0.527 4.650 4.120 0.004 0.000 0.308 146 V C -0.331 175.830 176.094 0.113 0.000 1.062 146 V CA -0.442 61.945 62.300 0.146 0.000 0.901 146 V CB 2.125 34.095 31.823 0.244 0.000 1.003 146 V HN 0.853 nan 8.190 nan 0.000 0.425 147 S N 3.636 119.374 115.700 0.064 0.000 2.632 147 S HA 0.770 5.242 4.470 0.004 0.000 0.289 147 S C -0.808 173.800 174.600 0.012 0.000 1.115 147 S CA -0.608 57.618 58.200 0.043 0.000 0.889 147 S CB 2.023 65.236 63.200 0.021 0.000 1.116 147 S HN 0.565 nan 8.310 nan 0.000 0.486 148 I N 2.317 122.894 120.570 0.011 0.000 2.495 148 I HA 0.283 4.455 4.170 0.004 0.000 0.277 148 I C -2.184 173.919 176.117 -0.022 0.000 1.045 148 I CA -2.103 59.196 61.300 -0.003 0.000 1.135 148 I CB 1.943 39.953 38.000 0.017 0.000 1.241 148 I HN 0.359 nan 8.210 nan 0.000 0.469 149 P HA -0.173 nan 4.420 nan 0.000 0.216 149 P C 0.675 177.778 177.300 -0.328 0.000 1.150 149 P CA 1.565 64.535 63.100 -0.217 0.000 0.843 149 P CB 0.060 31.583 31.700 -0.296 0.000 0.787 150 H N -1.535 117.554 119.070 0.032 0.000 2.524 150 H HA 0.484 5.044 4.556 0.006 0.000 0.297 150 H C 1.009 176.360 175.328 0.038 0.000 1.115 150 H CA 0.070 56.138 56.048 0.034 0.000 1.027 150 H CB -0.012 29.770 29.762 0.033 0.000 1.591 150 H HN 0.104 nan 8.280 nan 0.000 0.543 151 G N 0.754 109.608 108.800 0.090 0.000 3.243 151 G HA2 0.353 4.316 3.960 0.004 0.000 0.248 151 G HA3 0.353 4.316 3.960 0.004 0.000 0.248 151 G C -2.758 172.181 174.900 0.064 0.000 1.267 151 G CA -1.602 43.550 45.100 0.086 0.000 0.906 151 G HN -0.108 nan 8.290 nan 0.000 0.592 152 P HA 0.133 nan 4.420 nan 0.000 0.265 152 P C -0.628 176.687 177.300 0.026 0.000 1.193 152 P CA 0.085 63.212 63.100 0.046 0.000 0.765 152 P CB 0.481 32.205 31.700 0.040 0.000 0.823 153 Q N 2.082 121.892 119.800 0.017 0.000 3.027 153 Q HA 0.227 4.569 4.340 0.004 0.000 0.260 153 Q C 0.127 176.125 176.000 -0.003 0.000 1.379 153 Q CA -0.066 55.739 55.803 0.004 0.000 1.038 153 Q CB -0.342 28.397 28.738 0.003 0.000 1.578 153 Q HN 0.315 nan 8.270 nan 0.000 0.571 154 V N -2.053 117.858 119.914 -0.005 0.000 3.160 154 V HA 0.819 4.941 4.120 0.004 0.000 0.310 154 V C -0.260 175.829 176.094 -0.008 0.000 1.181 154 V CA -0.838 61.450 62.300 -0.020 0.000 1.047 154 V CB 2.468 34.265 31.823 -0.044 0.000 1.068 154 V HN 0.213 nan 8.190 nan 0.000 0.441 155 T N 1.991 116.535 114.554 -0.018 0.000 2.879 155 T HA 0.726 5.078 4.350 0.004 0.000 0.290 155 T C -0.563 174.126 174.700 -0.018 0.000 0.993 155 T CA -0.332 61.769 62.100 0.001 0.000 0.975 155 T CB 1.346 70.218 68.868 0.006 0.000 0.981 155 T HN 1.509 nan 8.240 nan 0.000 0.439 156 V N 1.423 121.338 119.914 0.001 0.000 2.823 156 V HA 0.750 4.872 4.120 0.004 0.000 0.312 156 V C -0.362 175.745 176.094 0.021 0.000 1.072 156 V CA -1.478 60.800 62.300 -0.038 0.000 0.937 156 V CB 1.942 33.676 31.823 -0.149 0.000 1.013 156 V HN 0.841 nan 8.190 nan 0.000 0.430 157 R N 2.437 122.940 120.500 0.005 0.000 2.254 157 R HA 0.807 5.149 4.340 0.004 0.000 0.318 157 R C -0.311 176.021 176.300 0.054 0.000 1.031 157 R CA 0.351 56.479 56.100 0.046 0.000 0.905 157 R CB 1.067 31.384 30.300 0.028 0.000 1.050 157 R HN 1.272 nan 8.270 nan 0.000 0.456 158 A N 3.958 126.860 122.820 0.135 0.000 2.515 158 A HA 0.423 4.745 4.320 0.004 0.000 0.296 158 A C -1.159 176.561 177.584 0.227 0.000 1.094 158 A CA -1.084 51.066 52.037 0.187 0.000 0.718 158 A CB 1.382 20.590 19.000 0.348 0.000 1.307 158 A HN 0.788 nan 8.150 nan 0.000 0.408 159 N N 0.587 119.421 118.700 0.224 0.000 2.492 159 N HA 0.367 5.109 4.740 0.004 0.000 0.262 159 N C -0.834 174.843 175.510 0.279 0.000 1.202 159 N CA 0.698 53.875 53.050 0.211 0.000 0.926 159 N CB 0.524 39.119 38.487 0.180 0.000 1.078 159 N HN 0.518 nan 8.380 nan 0.000 0.454 160 I N 0.766 121.436 120.570 0.167 0.000 2.569 160 I HA 0.325 4.497 4.170 0.004 0.000 0.290 160 I C -0.390 175.738 176.117 0.018 0.000 1.088 160 I CA -1.047 60.243 61.300 -0.017 0.000 1.047 160 I CB 2.000 39.925 38.000 -0.124 0.000 1.237 160 I HN 0.352 nan 8.210 nan 0.000 0.421 161 A N 4.716 127.490 122.820 -0.076 0.000 2.260 161 A HA 0.784 5.106 4.320 0.004 0.000 0.308 161 A C 0.114 177.612 177.584 -0.143 0.000 1.254 161 A CA -0.438 51.582 52.037 -0.028 0.000 0.874 161 A CB 0.751 19.767 19.000 0.027 0.000 1.153 161 A HN 0.814 nan 8.150 nan 0.000 0.527 162 A N 3.917 126.739 122.820 0.005 0.000 2.316 162 A HA 0.555 4.877 4.320 0.004 0.000 0.311 162 A C 0.002 177.566 177.584 -0.033 0.000 1.339 162 A CA -0.346 51.706 52.037 0.025 0.000 0.960 162 A CB -0.427 18.625 19.000 0.087 0.000 1.152 162 A HN 0.767 nan 8.150 nan 0.000 0.547 163 I N 3.297 123.791 120.570 -0.127 0.000 2.517 163 I HA 0.074 4.246 4.170 0.004 0.000 0.285 163 I C 1.504 177.648 176.117 0.045 0.000 1.106 163 I CA 0.428 61.668 61.300 -0.100 0.000 1.402 163 I CB 1.091 38.968 38.000 -0.206 0.000 1.399 163 I HN 0.825 nan 8.210 nan 0.000 0.535 164 T N 0.765 115.373 114.554 0.089 0.000 2.959 164 T HA 0.256 4.608 4.350 0.004 0.000 0.254 164 T C 0.316 175.079 174.700 0.105 0.000 1.003 164 T CA -0.256 61.886 62.100 0.069 0.000 0.950 164 T CB 0.373 69.270 68.868 0.049 0.000 1.090 164 T HN 0.579 nan 8.240 nan 0.000 0.503 165 E N 0.817 121.115 120.200 0.162 0.000 2.356 165 E HA 0.592 4.944 4.350 0.004 0.000 0.275 165 E C -1.514 175.228 176.600 0.236 0.000 0.904 165 E CA -0.656 55.852 56.400 0.180 0.000 0.757 165 E CB 2.113 31.897 29.700 0.139 0.000 1.232 165 E HN 0.355 nan 8.360 nan 0.000 0.442 166 S N 2.152 117.999 115.700 0.246 0.000 2.565 166 S HA 0.539 5.011 4.470 0.004 0.000 0.269 166 S C -1.728 173.013 174.600 0.236 0.000 1.153 166 S CA -1.053 57.293 58.200 0.243 0.000 0.835 166 S CB 1.747 65.072 63.200 0.209 0.000 1.122 166 S HN 0.433 nan 8.310 nan 0.000 0.462 167 D N 0.417 120.948 120.400 0.218 0.000 2.575 167 D HA 0.406 5.048 4.640 0.004 0.000 0.250 167 D C -0.796 175.638 176.300 0.223 0.000 1.279 167 D CA -0.352 53.769 54.000 0.201 0.000 0.925 167 D CB 0.771 41.664 40.800 0.155 0.000 1.261 167 D HN 0.734 nan 8.370 nan 0.000 0.567 168 K N 2.043 122.586 120.400 0.238 0.000 3.069 168 K HA -0.250 4.072 4.320 0.004 0.000 0.267 168 K C 0.123 176.882 176.600 0.264 0.000 1.082 168 K CA 0.567 56.994 56.287 0.232 0.000 0.782 168 K CB -1.320 31.289 32.500 0.181 0.000 1.230 168 K HN 0.418 nan 8.250 nan 0.000 0.488 169 F N 0.201 120.194 119.950 0.072 0.000 2.387 169 F HA 0.284 4.812 4.527 0.003 0.000 0.278 169 F C 0.649 176.441 175.800 -0.014 0.000 1.010 169 F CA -0.004 57.995 58.000 -0.002 0.000 1.236 169 F CB 0.250 39.167 39.000 -0.138 0.000 1.137 169 F HN -0.052 nan 8.300 nan 0.000 0.604 170 F N 2.080 121.961 119.950 -0.116 0.000 2.518 170 F HA 0.247 4.776 4.527 0.003 0.000 0.359 170 F C 0.102 175.776 175.800 -0.210 0.000 1.118 170 F CA -0.035 57.697 58.000 -0.447 0.000 1.287 170 F CB 0.253 38.974 39.000 -0.466 0.000 1.132 170 F HN -0.237 nan 8.300 nan 0.000 0.587 171 I N 2.350 122.721 120.570 -0.332 0.000 2.378 171 I HA 0.139 4.311 4.170 0.004 0.000 0.291 171 I C -0.160 175.614 176.117 -0.573 0.000 0.992 171 I CA -0.837 60.259 61.300 -0.341 0.000 1.154 171 I CB 1.671 39.488 38.000 -0.306 0.000 1.315 171 I HN 0.562 nan 8.210 nan 0.000 0.448 172 Q N 4.869 124.068 119.800 -1.002 0.000 2.239 172 Q HA 0.110 4.453 4.340 0.004 0.000 0.286 172 Q C 1.025 176.695 176.000 -0.549 0.000 1.102 172 Q CA 1.141 56.237 55.803 -1.178 0.000 0.936 172 Q CB 0.346 28.260 28.738 -1.373 0.000 1.127 172 Q HN 0.991 nan 8.270 nan 0.000 0.380 173 G N 2.738 111.291 108.800 -0.412 0.000 2.176 173 G HA2 -0.314 3.648 3.960 0.004 0.000 0.252 173 G HA3 -0.314 3.648 3.960 0.004 0.000 0.252 173 G C 0.541 175.314 174.900 -0.212 0.000 1.024 173 G CA 0.597 45.557 45.100 -0.233 0.000 0.755 173 G HN 0.833 nan 8.290 nan 0.000 0.507 174 S N -0.613 114.871 115.700 -0.360 0.000 2.478 174 S HA 0.086 4.558 4.470 0.004 0.000 0.222 174 S C 1.493 175.956 174.600 -0.228 0.000 1.008 174 S CA 1.030 59.040 58.200 -0.317 0.000 0.928 174 S CB -0.056 62.726 63.200 -0.697 0.000 0.781 174 S HN 0.947 nan 8.310 nan 0.000 0.518 175 N N 0.807 119.319 118.700 -0.314 0.000 2.909 175 N HA -0.099 4.643 4.740 0.004 0.000 0.242 175 N C -0.403 174.801 175.510 -0.511 0.000 0.975 175 N CA 1.566 54.454 53.050 -0.269 0.000 0.921 175 N CB -1.847 36.580 38.487 -0.101 0.000 1.112 175 N HN 0.887 nan 8.380 nan 0.000 0.581 176 W N 0.172 121.186 121.300 -0.477 0.000 2.639 176 W HA 0.676 5.338 4.660 0.003 0.000 0.347 176 W C 0.208 176.608 176.519 -0.199 0.000 1.067 176 W CA -0.541 56.558 57.345 -0.410 0.000 1.218 176 W CB 0.507 29.779 29.460 -0.313 0.000 1.393 176 W HN -0.182 nan 8.180 nan 0.000 0.557 177 E N 1.167 121.504 120.200 0.228 0.000 2.601 177 E HA 0.352 4.704 4.350 0.004 0.000 0.219 177 E C 0.475 177.306 176.600 0.385 0.000 0.964 177 E CA 0.011 56.487 56.400 0.125 0.000 1.050 177 E CB 1.444 31.142 29.700 -0.004 0.000 1.068 177 E HN 0.653 nan 8.360 nan 0.000 0.496 178 G N 0.093 109.205 108.800 0.520 0.000 2.550 178 G HA2 0.610 4.572 3.960 0.004 0.000 0.293 178 G HA3 0.610 4.572 3.960 0.004 0.000 0.293 178 G C -1.813 173.211 174.900 0.207 0.000 1.402 178 G CA -0.689 44.622 45.100 0.351 0.000 0.784 178 G HN 0.054 nan 8.290 nan 0.000 0.482 179 I N -0.361 120.302 120.570 0.154 0.000 2.619 179 I HA 0.645 4.817 4.170 0.004 0.000 0.292 179 I C -1.669 174.567 176.117 0.197 0.000 1.100 179 I CA -1.179 60.166 61.300 0.076 0.000 1.043 179 I CB 2.140 40.233 38.000 0.155 0.000 1.239 179 I HN 0.463 nan 8.210 nan 0.000 0.420 180 L N 7.749 129.017 121.223 0.075 0.000 2.301 180 L HA 0.633 4.975 4.340 0.004 0.000 0.278 180 L C 0.027 176.894 176.870 -0.004 0.000 1.022 180 L CA -0.070 54.783 54.840 0.022 0.000 0.854 180 L CB 1.009 42.929 42.059 -0.233 0.000 1.226 180 L HN 0.632 nan 8.230 nan 0.000 0.429 181 G N 5.185 114.046 108.800 0.101 0.000 2.372 181 G HA2 0.346 4.308 3.960 0.004 0.000 0.286 181 G HA3 0.346 4.308 3.960 0.004 0.000 0.286 181 G C 0.485 175.406 174.900 0.034 0.000 1.153 181 G CA -0.344 44.808 45.100 0.088 0.000 0.985 181 G HN 0.735 nan 8.290 nan 0.000 0.429 182 L N 1.961 123.161 121.223 -0.040 0.000 2.607 182 L HA 0.249 4.591 4.340 0.004 0.000 0.228 182 L C 1.906 178.777 176.870 0.002 0.000 1.123 182 L CA -0.126 54.651 54.840 -0.105 0.000 0.890 182 L CB -0.044 41.773 42.059 -0.404 0.000 1.103 182 L HN 0.588 nan 8.230 nan 0.000 0.468 183 A N -0.887 121.916 122.820 -0.028 0.000 2.275 183 A HA 0.408 4.730 4.320 0.004 0.000 0.282 183 A C -0.652 176.747 177.584 -0.309 0.000 1.275 183 A CA -0.137 51.716 52.037 -0.307 0.000 0.842 183 A CB 0.061 18.939 19.000 -0.204 0.000 1.280 183 A HN 0.084 nan 8.150 nan 0.000 0.508 184 Y N -1.929 118.273 120.300 -0.162 0.000 2.392 184 Y HA 0.437 4.989 4.550 0.004 0.000 0.323 184 Y C 1.661 177.551 175.900 -0.016 0.000 1.291 184 Y CA 0.183 58.252 58.100 -0.052 0.000 1.345 184 Y CB 0.993 39.424 38.460 -0.049 0.000 1.320 184 Y HN 0.657 nan 8.280 nan 0.000 0.518 185 A N 0.612 123.557 122.820 0.209 0.000 1.978 185 A HA -0.215 4.107 4.320 0.004 0.000 0.220 185 A C 1.783 179.422 177.584 0.092 0.000 1.170 185 A CA 1.891 54.001 52.037 0.122 0.000 0.636 185 A CB -0.656 18.411 19.000 0.111 0.000 0.810 185 A HN 0.931 nan 8.150 nan 0.000 0.448 186 E N -0.132 120.135 120.200 0.112 0.000 2.219 186 E HA -0.193 4.159 4.350 0.004 0.000 0.198 186 E C 1.581 178.230 176.600 0.081 0.000 0.998 186 E CA 1.580 58.038 56.400 0.096 0.000 0.818 186 E CB -0.384 29.390 29.700 0.122 0.000 0.741 186 E HN 0.935 nan 8.360 nan 0.000 0.477 187 I N -3.542 117.039 120.570 0.017 0.000 3.976 187 I HA 0.415 4.587 4.170 0.004 0.000 0.337 187 I C 0.529 176.603 176.117 -0.071 0.000 1.359 187 I CA -0.627 60.622 61.300 -0.084 0.000 1.098 187 I CB 0.293 38.064 38.000 -0.382 0.000 1.027 187 I HN -0.160 nan 8.210 nan 0.000 0.394 188 A N 2.137 124.949 122.820 -0.012 0.000 2.445 188 A HA 0.529 4.851 4.320 0.004 0.000 0.242 188 A C 0.116 177.693 177.584 -0.013 0.000 1.075 188 A CA -0.202 51.838 52.037 0.006 0.000 0.777 188 A CB 0.340 19.370 19.000 0.050 0.000 1.013 188 A HN 0.361 nan 8.150 nan 0.000 0.493 189 R N 1.790 122.272 120.500 -0.031 0.000 2.532 189 R HA 0.383 4.725 4.340 0.004 0.000 0.295 189 R C -2.293 174.013 176.300 0.009 0.000 0.968 189 R CA -2.234 53.839 56.100 -0.046 0.000 0.916 189 R CB 0.734 30.945 30.300 -0.148 0.000 1.124 189 R HN 0.432 nan 8.270 nan 0.000 0.463 190 P HA -0.038 nan 4.420 nan 0.000 0.227 190 P C -0.572 176.734 177.300 0.011 0.000 1.161 190 P CA 0.985 64.091 63.100 0.010 0.000 0.788 190 P CB 0.380 32.096 31.700 0.026 0.000 0.822 191 D N -2.994 117.418 120.400 0.020 0.000 2.779 191 D HA 0.043 4.685 4.640 0.004 0.000 0.331 191 D C -0.229 176.090 176.300 0.031 0.000 1.331 191 D CA -0.614 53.399 54.000 0.022 0.000 0.866 191 D CB -0.500 40.313 40.800 0.021 0.000 1.409 191 D HN -0.242 nan 8.370 nan 0.000 0.486 192 D N -0.869 119.551 120.400 0.032 0.000 2.378 192 D HA -0.093 4.549 4.640 0.004 0.000 0.227 192 D C 1.137 177.463 176.300 0.043 0.000 1.012 192 D CA 0.990 55.015 54.000 0.042 0.000 0.905 192 D CB -0.438 40.386 40.800 0.040 0.000 0.895 192 D HN 0.288 nan 8.370 nan 0.000 0.532 193 S N -0.622 115.101 115.700 0.038 0.000 2.522 193 S HA -0.016 4.457 4.470 0.004 0.000 0.227 193 S C 0.881 175.509 174.600 0.047 0.000 0.986 193 S CA -0.520 57.703 58.200 0.038 0.000 0.929 193 S CB -0.442 62.777 63.200 0.030 0.000 0.769 193 S HN 0.225 nan 8.310 nan 0.000 0.529 194 L N 3.257 124.514 121.223 0.056 0.000 2.334 194 L HA 0.369 4.711 4.340 0.004 0.000 0.286 194 L C 0.167 177.086 176.870 0.083 0.000 1.108 194 L CA -0.257 54.626 54.840 0.072 0.000 0.875 194 L CB 0.105 42.213 42.059 0.081 0.000 1.246 194 L HN 0.251 nan 8.230 nan 0.000 0.439 195 E N 6.295 126.541 120.200 0.077 0.000 2.417 195 E HA 0.108 4.460 4.350 0.004 0.000 0.261 195 E C -2.186 174.475 176.600 0.102 0.000 1.000 195 E CA -1.366 55.080 56.400 0.076 0.000 0.919 195 E CB 0.613 30.343 29.700 0.051 0.000 0.955 195 E HN 0.422 nan 8.360 nan 0.000 0.455 196 P HA 0.016 nan 4.420 nan 0.000 0.276 196 P C -0.064 177.316 177.300 0.134 0.000 1.252 196 P CA -0.323 62.867 63.100 0.149 0.000 0.802 196 P CB 0.405 32.185 31.700 0.134 0.000 1.035 197 F N 1.323 121.298 119.950 0.041 0.000 2.091 197 F HA -0.245 4.284 4.527 0.002 0.000 0.299 197 F C 1.954 177.729 175.800 -0.043 0.000 1.103 197 F CA 1.641 59.613 58.000 -0.048 0.000 1.228 197 F CB -0.715 38.154 39.000 -0.219 0.000 0.984 197 F HN 0.201 nan 8.300 nan 0.000 0.477 198 F N 1.304 121.193 119.950 -0.103 0.000 2.186 198 F HA -0.132 4.398 4.527 0.005 0.000 0.299 198 F C 1.992 177.686 175.800 -0.178 0.000 1.090 198 F CA 2.070 59.968 58.000 -0.169 0.000 1.307 198 F CB -0.714 38.271 39.000 -0.024 0.000 1.019 198 F HN 0.009 nan 8.300 nan 0.000 0.489 199 D N -0.828 119.578 120.400 0.009 0.000 2.123 199 D HA -0.185 4.458 4.640 0.004 0.000 0.196 199 D C 2.372 178.573 176.300 -0.165 0.000 0.992 199 D CA 1.798 55.785 54.000 -0.021 0.000 0.833 199 D CB -0.256 40.580 40.800 0.059 0.000 0.954 199 D HN 0.161 nan 8.370 nan 0.000 0.455 200 S N 0.139 115.695 115.700 -0.240 0.000 2.368 200 S HA -0.120 4.352 4.470 0.004 0.000 0.225 200 S C 1.779 176.137 174.600 -0.404 0.000 1.030 200 S CA 0.357 58.391 58.200 -0.277 0.000 0.999 200 S CB -0.275 62.772 63.200 -0.256 0.000 0.844 200 S HN 0.180 nan 8.310 nan 0.000 0.459 201 L N 1.984 122.802 121.223 -0.675 0.000 2.017 201 L HA -0.043 4.299 4.340 0.004 0.000 0.208 201 L C 2.192 178.781 176.870 -0.467 0.000 1.073 201 L CA 1.648 56.080 54.840 -0.680 0.000 0.745 201 L CB -0.724 40.755 42.059 -0.966 0.000 0.894 201 L HN 0.131 nan 8.230 nan 0.000 0.432 202 V N -0.299 119.331 119.914 -0.473 0.000 2.358 202 V HA -0.272 3.850 4.120 0.004 0.000 0.246 202 V C 2.582 178.586 176.094 -0.151 0.000 1.047 202 V CA 2.011 64.146 62.300 -0.274 0.000 1.035 202 V CB -0.662 31.050 31.823 -0.186 0.000 0.658 202 V HN 0.454 nan 8.190 nan 0.000 0.452 203 K N -0.362 119.953 120.400 -0.142 0.000 2.097 203 K HA -0.166 4.156 4.320 0.004 0.000 0.205 203 K C 2.101 178.642 176.600 -0.098 0.000 1.050 203 K CA 1.388 57.624 56.287 -0.086 0.000 0.938 203 K CB -0.113 32.344 32.500 -0.071 0.000 0.718 203 K HN 0.535 nan 8.250 nan 0.000 0.442 204 Q N -0.069 119.644 119.800 -0.145 0.000 2.384 204 Q HA 0.005 4.347 4.340 0.004 0.000 0.207 204 Q C 0.580 176.473 176.000 -0.178 0.000 0.904 204 Q CA 0.540 56.257 55.803 -0.143 0.000 0.933 204 Q CB 0.960 29.612 28.738 -0.144 0.000 1.077 204 Q HN 0.304 nan 8.270 nan 0.000 0.522 205 T N -4.117 110.322 114.554 -0.193 0.000 2.858 205 T HA 0.274 4.626 4.350 0.004 0.000 0.285 205 T C -0.002 174.595 174.700 -0.172 0.000 1.052 205 T CA -0.755 61.209 62.100 -0.226 0.000 1.009 205 T CB 0.934 69.699 68.868 -0.172 0.000 1.241 205 T HN 0.098 nan 8.240 nan 0.000 0.542 206 H N -0.919 118.122 119.070 -0.047 0.000 2.538 206 H HA 0.436 4.994 4.556 0.004 0.000 0.286 206 H C 0.125 175.439 175.328 -0.024 0.000 1.035 206 H CA -0.548 55.483 56.048 -0.029 0.000 1.169 206 H CB 0.160 29.914 29.762 -0.013 0.000 1.417 206 H HN 0.189 nan 8.280 nan 0.000 0.567 207 V N 3.336 123.273 119.914 0.039 0.000 2.521 207 V HA 0.026 4.148 4.120 0.004 0.000 0.286 207 V C -1.745 174.375 176.094 0.044 0.000 1.034 207 V CA -1.478 60.834 62.300 0.020 0.000 1.045 207 V CB 0.707 32.491 31.823 -0.065 0.000 0.974 207 V HN 0.217 nan 8.190 nan 0.000 0.480 208 P HA 0.066 nan 4.420 nan 0.000 0.269 208 P C -0.166 177.248 177.300 0.189 0.000 1.215 208 P CA -0.276 62.894 63.100 0.117 0.000 0.780 208 P CB 0.336 32.106 31.700 0.116 0.000 0.898 209 N N 2.299 121.121 118.700 0.205 0.000 3.178 209 N HA 0.237 4.979 4.740 0.004 0.000 0.300 209 N C -1.032 174.689 175.510 0.352 0.000 1.242 209 N CA 0.140 53.391 53.050 0.334 0.000 1.192 209 N CB -1.160 37.474 38.487 0.247 0.000 1.463 209 N HN 0.339 nan 8.380 nan 0.000 0.539 210 L N 1.584 123.057 121.223 0.416 0.000 2.612 210 L HA 0.612 4.954 4.340 0.004 0.000 0.256 210 L C -1.820 175.215 176.870 0.276 0.000 0.949 210 L CA -0.911 54.046 54.840 0.195 0.000 0.867 210 L CB 1.097 43.219 42.059 0.106 0.000 1.417 210 L HN 0.150 nan 8.230 nan 0.000 0.414 211 F N 1.191 121.114 119.950 -0.045 0.000 2.645 211 F HA 0.906 5.435 4.527 0.004 0.000 0.310 211 F C -1.061 174.699 175.800 -0.067 0.000 1.102 211 F CA -0.484 57.481 58.000 -0.059 0.000 0.952 211 F CB 1.711 40.584 39.000 -0.212 0.000 1.326 211 F HN 0.468 nan 8.300 nan 0.000 0.456 212 S N 1.778 117.532 115.700 0.090 0.000 2.548 212 S HA 0.852 5.324 4.470 0.004 0.000 0.286 212 S C -1.584 173.036 174.600 0.034 0.000 1.098 212 S CA -0.823 57.300 58.200 -0.128 0.000 0.930 212 S CB 1.901 64.867 63.200 -0.389 0.000 1.070 212 S HN 0.876 nan 8.310 nan 0.000 0.480 213 L N 1.929 123.117 121.223 -0.059 0.000 2.381 213 L HA 0.546 4.888 4.340 0.004 0.000 0.274 213 L C -0.418 176.456 176.870 0.007 0.000 0.988 213 L CA -0.363 54.487 54.840 0.016 0.000 0.824 213 L CB 2.043 44.133 42.059 0.051 0.000 1.263 213 L HN 0.796 nan 8.230 nan 0.000 0.410 214 Q N 5.269 125.128 119.800 0.098 0.000 2.456 214 Q HA 0.455 4.797 4.340 0.004 0.000 0.252 214 Q C -1.607 174.364 176.000 -0.048 0.000 1.042 214 Q CA -0.544 55.341 55.803 0.136 0.000 0.766 214 Q CB 1.040 29.922 28.738 0.241 0.000 1.196 214 Q HN 0.625 nan 8.270 nan 0.000 0.504 215 L N 3.226 124.354 121.223 -0.158 0.000 2.276 215 L HA 0.497 4.840 4.340 0.004 0.000 0.286 215 L C -0.223 176.559 176.870 -0.148 0.000 1.061 215 L CA -0.673 53.913 54.840 -0.423 0.000 0.807 215 L CB 1.069 42.696 42.059 -0.720 0.000 1.177 215 L HN 0.657 nan 8.230 nan 0.000 0.429 230 S N 1.048 116.736 115.700 -0.019 0.000 2.531 230 S HA 0.556 5.028 4.470 0.004 0.000 0.279 230 S C 0.275 174.856 174.600 -0.031 0.000 1.305 230 S CA 0.279 58.466 58.200 -0.022 0.000 1.058 230 S CB 0.859 64.054 63.200 -0.009 0.000 0.899 230 S HN 1.726 nan 8.310 nan 0.000 0.493 231 V N 0.147 120.025 119.914 -0.060 0.000 3.126 231 V HA 1.074 5.196 4.120 0.004 0.000 0.314 231 V C 0.353 176.443 176.094 -0.007 0.000 1.138 231 V CA -0.259 62.023 62.300 -0.031 0.000 1.034 231 V CB 1.356 33.124 31.823 -0.092 0.000 1.075 231 V HN 1.211 nan 8.190 nan 0.000 0.442 232 G N -1.552 107.311 108.800 0.105 0.000 2.749 232 G HA2 0.959 4.921 3.960 0.004 0.000 0.300 232 G HA3 0.959 4.921 3.960 0.004 0.000 0.300 232 G C -0.377 174.615 174.900 0.154 0.000 1.352 232 G CA -0.054 45.102 45.100 0.094 0.000 0.789 232 G HN 1.962 nan 8.290 nan 0.000 0.509 233 G N -1.629 107.206 108.800 0.057 0.000 2.344 233 G HA2 0.562 4.524 3.960 0.004 0.000 0.282 233 G HA3 0.562 4.524 3.960 0.004 0.000 0.282 233 G C -1.320 173.582 174.900 0.004 0.000 1.281 233 G CA 0.344 45.450 45.100 0.011 0.000 0.877 233 G HN 1.389 nan 8.290 nan 0.000 0.494 234 S N -0.348 115.360 115.700 0.013 0.000 2.547 234 S HA 0.684 5.156 4.470 0.004 0.000 0.281 234 S C -0.541 174.096 174.600 0.061 0.000 1.118 234 S CA -0.484 57.742 58.200 0.043 0.000 0.947 234 S CB 1.737 64.981 63.200 0.073 0.000 1.053 234 S HN 0.828 nan 8.310 nan 0.000 0.482 235 M N 4.449 124.085 119.600 0.060 0.000 2.072 235 M HA 0.494 4.976 4.480 0.004 0.000 0.331 235 M C -1.750 174.624 176.300 0.124 0.000 1.004 235 M CA -0.694 54.653 55.300 0.079 0.000 0.952 235 M CB 0.257 32.867 32.600 0.017 0.000 1.511 235 M HN 0.449 nan 8.290 nan 0.000 0.422 236 I N 7.012 127.687 120.570 0.175 0.000 2.297 236 I HA 0.302 4.474 4.170 0.004 0.000 0.291 236 I C -0.264 175.988 176.117 0.225 0.000 1.033 236 I CA -0.448 60.966 61.300 0.190 0.000 1.253 236 I CB 0.385 38.517 38.000 0.221 0.000 1.396 236 I HN 0.733 nan 8.210 nan 0.000 0.476 237 I N 5.187 125.889 120.570 0.219 0.000 2.325 237 I HA 0.414 4.586 4.170 0.004 0.000 0.291 237 I C 1.173 177.446 176.117 0.260 0.000 1.019 237 I CA 0.156 61.633 61.300 0.294 0.000 1.302 237 I CB 1.242 39.392 38.000 0.251 0.000 1.401 237 I HN 0.857 nan 8.210 nan 0.000 0.485 238 G N 3.840 112.835 108.800 0.324 0.000 2.157 238 G HA2 -0.063 3.899 3.960 0.004 0.000 0.248 238 G HA3 -0.063 3.899 3.960 0.004 0.000 0.248 238 G C 0.206 175.218 174.900 0.186 0.000 0.979 238 G CA -0.199 45.046 45.100 0.242 0.000 0.650 238 G HN 1.203 nan 8.290 nan 0.000 0.529 239 G N -1.325 107.586 108.800 0.184 0.000 2.430 239 G HA2 0.600 4.562 3.960 0.004 0.000 0.300 239 G HA3 0.600 4.562 3.960 0.004 0.000 0.300 239 G C -1.539 173.458 174.900 0.162 0.000 1.330 239 G CA -0.468 44.726 45.100 0.157 0.000 0.813 239 G HN 0.760 nan 8.290 nan 0.000 0.487 240 I N 0.988 121.664 120.570 0.175 0.000 2.436 240 I HA 0.311 4.483 4.170 0.004 0.000 0.289 240 I C -1.321 174.923 176.117 0.212 0.000 1.010 240 I CA -0.646 60.782 61.300 0.213 0.000 1.098 240 I CB 2.187 40.263 38.000 0.126 0.000 1.266 240 I HN 0.343 nan 8.210 nan 0.000 0.434 241 D N 5.482 126.014 120.400 0.220 0.000 2.373 241 D HA 0.180 4.822 4.640 0.004 0.000 0.227 241 D C 1.050 177.331 176.300 -0.032 0.000 1.091 241 D CA -0.109 53.957 54.000 0.110 0.000 0.840 241 D CB 0.754 41.598 40.800 0.073 0.000 1.060 241 D HN 0.485 nan 8.370 nan 0.000 0.502 242 H N 1.646 120.698 119.070 -0.030 0.000 2.489 242 H HA -0.100 4.458 4.556 0.003 0.000 0.293 242 H C 1.769 176.869 175.328 -0.380 0.000 1.066 242 H CA 1.197 57.089 56.048 -0.260 0.000 1.305 242 H CB 0.387 30.033 29.762 -0.194 0.000 1.386 242 H HN 0.405 nan 8.280 nan 0.000 0.551 243 S N 0.641 116.266 115.700 -0.125 0.000 2.555 243 S HA -0.008 4.464 4.470 0.004 0.000 0.230 243 S C 1.788 176.274 174.600 -0.191 0.000 0.978 243 S CA 0.271 58.385 58.200 -0.143 0.000 0.934 243 S CB -0.383 62.773 63.200 -0.073 0.000 0.766 243 S HN 0.313 nan 8.310 nan 0.000 0.533 244 L N 0.234 121.285 121.223 -0.286 0.000 2.607 244 L HA 0.370 4.712 4.340 0.004 0.000 0.228 244 L C 0.268 176.976 176.870 -0.270 0.000 1.123 244 L CA -0.336 54.312 54.840 -0.321 0.000 0.890 244 L CB -0.226 41.530 42.059 -0.506 0.000 1.103 244 L HN 0.580 nan 8.230 nan 0.000 0.468 245 Y N -2.165 117.921 120.300 -0.357 0.000 2.625 245 Y HA 0.688 5.240 4.550 0.003 0.000 0.338 245 Y C -0.355 175.487 175.900 -0.097 0.000 1.123 245 Y CA -1.397 56.589 58.100 -0.190 0.000 1.046 245 Y CB 1.025 39.393 38.460 -0.153 0.000 1.299 245 Y HN -0.085 nan 8.280 nan 0.000 0.464 246 T N -0.945 113.647 114.554 0.062 0.000 2.930 246 T HA 0.785 5.138 4.350 0.004 0.000 0.290 246 T C 0.446 175.225 174.700 0.132 0.000 1.052 246 T CA -0.242 61.847 62.100 -0.018 0.000 1.017 246 T CB 1.079 69.915 68.868 -0.054 0.000 1.137 246 T HN 2.285 nan 8.240 nan 0.000 0.511 247 G N 1.426 110.269 108.800 0.071 0.000 2.569 247 G HA2 -0.115 3.848 3.960 0.004 0.000 0.259 247 G HA3 -0.115 3.848 3.960 0.004 0.000 0.259 247 G C -0.123 174.890 174.900 0.189 0.000 1.263 247 G CA -0.182 44.985 45.100 0.113 0.000 0.928 247 G HN 1.260 nan 8.290 nan 0.000 0.572 248 S N -0.457 115.332 115.700 0.148 0.000 2.585 248 S HA 0.616 5.088 4.470 0.004 0.000 0.277 248 S C 0.442 175.009 174.600 -0.056 0.000 1.241 248 S CA -0.519 57.694 58.200 0.021 0.000 1.041 248 S CB 1.374 64.492 63.200 -0.137 0.000 0.987 248 S HN 0.620 nan 8.310 nan 0.000 0.512 249 L N 2.558 123.633 121.223 -0.247 0.000 2.281 249 L HA 0.341 4.683 4.340 0.004 0.000 0.285 249 L C -1.041 175.409 176.870 -0.700 0.000 1.074 249 L CA -0.246 54.303 54.840 -0.484 0.000 0.817 249 L CB 0.454 42.148 42.059 -0.609 0.000 1.168 249 L HN 0.655 nan 8.230 nan 0.000 0.434 250 W N 3.091 123.972 121.300 -0.698 0.000 2.520 250 W HA 0.435 5.097 4.660 0.004 0.000 0.323 250 W C -0.666 175.256 176.519 -0.994 0.000 1.062 250 W CA -0.206 56.580 57.345 -0.931 0.000 1.215 250 W CB 0.999 29.536 29.460 -1.538 0.000 1.340 250 W HN 0.232 nan 8.180 nan 0.000 0.516 251 Y N 1.594 121.751 120.300 -0.239 0.000 2.352 251 Y HA 0.479 5.031 4.550 0.003 0.000 0.339 251 Y C 0.516 176.604 175.900 0.314 0.000 0.992 251 Y CA -0.771 57.338 58.100 0.016 0.000 1.100 251 Y CB 2.176 40.617 38.460 -0.031 0.000 1.192 251 Y HN 0.145 nan 8.280 nan 0.000 0.458 252 T N 5.271 120.167 114.554 0.570 0.000 2.829 252 T HA 0.480 4.832 4.350 0.004 0.000 0.280 252 T C -2.851 172.032 174.700 0.304 0.000 0.999 252 T CA -2.630 59.754 62.100 0.474 0.000 0.983 252 T CB 1.038 70.152 68.868 0.411 0.000 0.968 252 T HN 0.230 nan 8.240 nan 0.000 0.446 253 P HA 0.270 nan 4.420 nan 0.000 0.271 253 P C -0.460 176.952 177.300 0.187 0.000 1.216 253 P CA -0.201 63.006 63.100 0.178 0.000 0.776 253 P CB 0.275 32.061 31.700 0.144 0.000 0.881 254 I N 3.611 124.294 120.570 0.188 0.000 2.421 254 I HA 0.102 4.274 4.170 0.004 0.000 0.291 254 I C 1.904 178.124 176.117 0.172 0.000 1.089 254 I CA 0.147 61.582 61.300 0.224 0.000 1.354 254 I CB 0.399 38.567 38.000 0.280 0.000 1.413 254 I HN 0.408 nan 8.210 nan 0.000 0.513 255 R N 6.189 126.802 120.500 0.189 0.000 2.115 255 R HA 0.075 4.417 4.340 0.004 0.000 0.226 255 R C 0.712 177.085 176.300 0.122 0.000 1.100 255 R CA 1.064 57.255 56.100 0.151 0.000 0.980 255 R CB 0.271 30.672 30.300 0.168 0.000 0.875 255 R HN 0.638 nan 8.270 nan 0.000 0.445 256 R N 0.026 120.632 120.500 0.176 0.000 2.561 256 R HA 0.115 4.457 4.340 0.004 0.000 0.266 256 R C -1.580 174.819 176.300 0.164 0.000 1.091 256 R CA -0.540 55.612 56.100 0.086 0.000 0.927 256 R CB 1.514 31.791 30.300 -0.037 0.000 1.240 256 R HN 0.126 nan 8.270 nan 0.000 0.449 257 E N 4.963 125.095 120.200 -0.114 0.000 1.861 257 E HA 0.097 4.449 4.350 0.004 0.000 0.263 257 E C -0.222 176.309 176.600 -0.115 0.000 1.137 257 E CA -0.017 56.063 56.400 -0.534 0.000 0.944 257 E CB 0.314 29.392 29.700 -1.037 0.000 1.092 257 E HN 0.490 nan 8.360 nan 0.000 0.420 258 W N 2.072 123.314 121.300 -0.097 0.000 4.502 258 W HA 0.158 4.819 4.660 0.003 0.000 0.167 258 W C -0.294 176.199 176.519 -0.043 0.000 3.449 258 W CA -0.317 57.008 57.345 -0.033 0.000 1.214 258 W CB -0.616 28.810 29.460 -0.057 0.000 2.088 258 W HN 0.081 nan 8.180 nan 0.000 0.386 259 Y N 1.046 121.137 120.300 -0.347 0.000 2.258 259 Y HA 0.183 4.735 4.550 0.004 0.000 0.345 259 Y C 0.109 175.955 175.900 -0.091 0.000 1.303 259 Y CA 0.114 58.020 58.100 -0.322 0.000 1.537 259 Y CB -0.123 38.009 38.460 -0.548 0.000 1.383 259 Y HN -0.134 nan 8.280 nan 0.000 0.606 260 Y N 0.790 121.301 120.300 0.353 0.000 2.568 260 Y HA 0.104 4.656 4.550 0.003 0.000 0.338 260 Y C 0.423 176.483 175.900 0.267 0.000 1.245 260 Y CA -0.329 57.992 58.100 0.369 0.000 1.667 260 Y CB -0.328 38.370 38.460 0.396 0.000 1.568 260 Y HN 0.423 nan 8.280 nan 0.000 0.471 261 E N 3.079 123.496 120.200 0.361 0.000 2.259 261 E HA 0.447 4.799 4.350 0.004 0.000 0.281 261 E C -0.717 176.043 176.600 0.266 0.000 1.027 261 E CA -0.561 56.014 56.400 0.291 0.000 0.838 261 E CB 0.834 30.798 29.700 0.439 0.000 1.066 261 E HN 0.438 nan 8.360 nan 0.000 0.401 262 V N 1.756 121.789 119.914 0.199 0.000 3.164 262 V HA 0.615 4.737 4.120 0.004 0.000 0.313 262 V C -0.681 175.487 176.094 0.123 0.000 1.188 262 V CA -1.025 61.373 62.300 0.163 0.000 1.058 262 V CB 1.862 33.772 31.823 0.145 0.000 1.110 262 V HN 0.531 nan 8.190 nan 0.000 0.453 263 I N 1.927 122.552 120.570 0.092 0.000 2.418 263 I HA 0.500 4.672 4.170 0.004 0.000 0.287 263 I C -0.470 175.657 176.117 0.017 0.000 1.008 263 I CA -0.466 60.881 61.300 0.077 0.000 1.104 263 I CB 1.527 39.583 38.000 0.093 0.000 1.264 263 I HN 0.597 nan 8.210 nan 0.000 0.438 264 I N 6.467 127.053 120.570 0.025 0.000 2.342 264 I HA 0.146 4.318 4.170 0.004 0.000 0.291 264 I C 1.259 177.407 176.117 0.053 0.000 1.010 264 I CA -0.239 61.040 61.300 -0.034 0.000 1.308 264 I CB 1.668 39.624 38.000 -0.073 0.000 1.400 264 I HN 0.498 nan 8.210 nan 0.000 0.488 265 V N 2.879 122.790 119.914 -0.005 0.000 3.565 265 V HA 0.393 4.515 4.120 0.004 0.000 0.260 265 V C 0.618 176.732 176.094 0.033 0.000 1.231 265 V CA 0.185 62.517 62.300 0.054 0.000 1.100 265 V CB -0.100 31.730 31.823 0.012 0.000 0.807 265 V HN 0.861 nan 8.190 nan 0.000 0.454 266 R N -0.547 119.859 120.500 -0.156 0.000 2.664 266 R HA 0.658 5.000 4.340 0.004 0.000 0.260 266 R C -2.435 173.608 176.300 -0.429 0.000 1.062 266 R CA -0.371 55.549 56.100 -0.300 0.000 0.902 266 R CB 2.597 32.550 30.300 -0.579 0.000 1.258 266 R HN 0.070 nan 8.270 nan 0.000 0.465 267 V N 2.770 122.389 119.914 -0.491 0.000 2.638 267 V HA 0.472 4.594 4.120 0.004 0.000 0.306 267 V C -0.786 175.222 176.094 -0.144 0.000 1.052 267 V CA -0.739 61.356 62.300 -0.341 0.000 0.885 267 V CB 1.975 33.491 31.823 -0.513 0.000 0.999 267 V HN 0.768 nan 8.190 nan 0.000 0.424 268 E N 4.424 124.595 120.200 -0.048 0.000 2.266 268 E HA 0.618 4.970 4.350 0.004 0.000 0.268 268 E C -1.446 175.149 176.600 -0.008 0.000 0.879 268 E CA -0.843 55.547 56.400 -0.016 0.000 0.762 268 E CB 2.722 32.442 29.700 0.034 0.000 1.199 268 E HN 0.392 nan 8.360 nan 0.000 0.422 269 I N 2.936 123.506 120.570 -0.000 0.000 2.410 269 I HA 0.192 4.364 4.170 0.004 0.000 0.286 269 I C -0.122 176.018 176.117 0.037 0.000 1.009 269 I CA -0.750 60.562 61.300 0.020 0.000 1.111 269 I CB 0.897 38.901 38.000 0.008 0.000 1.262 269 I HN 0.590 nan 8.210 nan 0.000 0.443 270 N N 5.081 123.819 118.700 0.064 0.000 2.699 270 N HA -0.215 4.527 4.740 0.004 0.000 0.256 270 N C 1.241 176.776 175.510 0.041 0.000 0.993 270 N CA 1.367 54.456 53.050 0.064 0.000 0.759 270 N CB -0.700 37.827 38.487 0.067 0.000 0.906 270 N HN 1.119 nan 8.380 nan 0.000 0.541 271 G N -1.613 107.209 108.800 0.036 0.000 2.189 271 G HA2 -0.343 3.620 3.960 0.004 0.000 0.267 271 G HA3 -0.343 3.620 3.960 0.004 0.000 0.267 271 G C -0.189 174.715 174.900 0.007 0.000 0.975 271 G CA 0.585 45.701 45.100 0.027 0.000 0.644 271 G HN 0.486 nan 8.290 nan 0.000 0.537 272 Q N 1.014 120.816 119.800 0.003 0.000 2.303 272 Q HA 0.356 4.698 4.340 0.004 0.000 0.257 272 Q C -0.323 175.664 176.000 -0.023 0.000 0.941 272 Q CA -0.555 55.242 55.803 -0.011 0.000 0.931 272 Q CB 1.592 30.326 28.738 -0.006 0.000 1.215 272 Q HN 0.414 nan 8.270 nan 0.000 0.437 273 D N 2.318 122.695 120.400 -0.039 0.000 2.455 273 D HA -0.038 4.604 4.640 0.004 0.000 0.241 273 D C 0.937 177.229 176.300 -0.013 0.000 1.138 273 D CA 0.151 54.122 54.000 -0.049 0.000 0.877 273 D CB 0.889 41.649 40.800 -0.068 0.000 1.187 273 D HN 0.497 nan 8.370 nan 0.000 0.451 274 L N 3.090 124.324 121.223 0.018 0.000 2.362 274 L HA -0.064 4.278 4.340 0.004 0.000 0.219 274 L C 1.012 177.913 176.870 0.051 0.000 1.134 274 L CA 0.478 55.350 54.840 0.053 0.000 0.807 274 L CB -0.438 41.694 42.059 0.122 0.000 0.927 274 L HN 0.600 nan 8.230 nan 0.000 0.447 275 K N 0.345 120.774 120.400 0.049 0.000 3.239 275 K HA -0.182 4.140 4.320 0.004 0.000 0.270 275 K C -0.237 176.355 176.600 -0.012 0.000 1.049 275 K CA 0.578 56.870 56.287 0.009 0.000 0.769 275 K CB -1.399 31.095 32.500 -0.010 0.000 1.305 275 K HN 0.283 nan 8.250 nan 0.000 0.469 276 M N 0.553 120.137 119.600 -0.027 0.000 2.598 276 M HA 0.198 4.680 4.480 0.004 0.000 0.317 276 M C -0.086 176.092 176.300 -0.205 0.000 1.179 276 M CA -0.753 54.460 55.300 -0.144 0.000 0.936 276 M CB 1.433 33.869 32.600 -0.274 0.000 1.713 276 M HN 0.103 nan 8.290 nan 0.000 0.460 277 D N 1.504 121.791 120.400 -0.188 0.000 2.487 277 D HA -0.033 4.609 4.640 0.004 0.000 0.243 277 D C 1.074 177.201 176.300 -0.289 0.000 1.154 277 D CA 0.023 53.924 54.000 -0.166 0.000 0.876 277 D CB 0.935 41.666 40.800 -0.114 0.000 1.161 277 D HN 0.881 nan 8.370 nan 0.000 0.478 278 c N 3.646 122.138 118.600 -0.181 0.000 2.437 278 c HA 0.009 4.581 4.570 0.004 0.000 0.283 278 c C 2.136 176.175 174.090 -0.085 0.000 1.424 278 c CA -0.115 56.124 56.329 -0.150 0.000 1.782 278 c CB -0.667 41.904 42.510 0.102 0.000 1.833 278 c HN 0.616 nan 8.230 nan 0.000 0.532 279 K N 1.043 121.421 120.400 -0.036 0.000 2.211 279 K HA -0.117 4.205 4.320 0.004 0.000 0.204 279 K C 2.162 178.831 176.600 0.114 0.000 1.047 279 K CA 1.590 57.932 56.287 0.092 0.000 0.935 279 K CB -0.140 32.422 32.500 0.104 0.000 0.728 279 K HN 0.587 nan 8.250 nan 0.000 0.452 280 E N 0.034 120.179 120.200 -0.092 0.000 2.153 280 E HA -0.182 4.170 4.350 0.004 0.000 0.194 280 E C 1.770 178.364 176.600 -0.009 0.000 0.988 280 E CA 1.250 57.599 56.400 -0.086 0.000 0.811 280 E CB -0.200 29.363 29.700 -0.228 0.000 0.746 280 E HN 0.560 nan 8.360 nan 0.000 0.466 281 Y N 0.842 121.192 120.300 0.082 0.000 2.421 281 Y HA -0.048 4.504 4.550 0.004 0.000 0.292 281 Y C 1.492 177.424 175.900 0.053 0.000 1.136 281 Y CA 0.399 58.530 58.100 0.051 0.000 1.255 281 Y CB 0.154 38.627 38.460 0.021 0.000 0.991 281 Y HN 0.025 nan 8.280 nan 0.000 0.552 282 N N -1.004 117.824 118.700 0.212 0.000 2.282 282 N HA -0.010 4.733 4.740 0.004 0.000 0.240 282 N C -0.980 174.598 175.510 0.113 0.000 1.182 282 N CA -0.159 52.987 53.050 0.161 0.000 0.874 282 N CB 0.155 38.757 38.487 0.193 0.000 1.126 282 N HN 0.317 nan 8.380 nan 0.000 0.516 283 Y N 3.069 123.303 120.300 -0.111 0.000 2.539 283 Y HA 0.064 4.617 4.550 0.004 0.000 0.352 283 Y C 0.566 176.277 175.900 -0.314 0.000 1.004 283 Y CA -0.248 57.566 58.100 -0.477 0.000 1.278 283 Y CB 0.497 38.677 38.460 -0.467 0.000 1.136 283 Y HN 0.020 nan 8.280 nan 0.000 0.528 284 D N 4.370 124.297 120.400 -0.788 0.000 2.433 284 D HA 0.087 4.729 4.640 0.004 0.000 0.211 284 D C -0.598 175.677 176.300 -0.041 0.000 1.114 284 D CA -0.062 53.655 54.000 -0.473 0.000 0.837 284 D CB 0.256 40.819 40.800 -0.395 0.000 0.984 284 D HN 0.636 nan 8.370 nan 0.000 0.505 285 K N -1.505 118.853 120.400 -0.071 0.000 2.607 285 K HA 0.597 4.919 4.320 0.004 0.000 0.287 285 K C -1.533 175.046 176.600 -0.035 0.000 0.996 285 K CA -0.785 55.530 56.287 0.046 0.000 0.876 285 K CB 1.389 33.938 32.500 0.082 0.000 1.496 285 K HN -0.185 nan 8.250 nan 0.000 0.415 286 S N 1.201 116.912 115.700 0.017 0.000 2.502 286 S HA 0.656 5.128 4.470 0.004 0.000 0.304 286 S C -0.466 174.130 174.600 -0.006 0.000 1.097 286 S CA -0.868 57.327 58.200 -0.008 0.000 1.045 286 S CB 0.641 63.863 63.200 0.036 0.000 1.019 286 S HN 0.592 nan 8.310 nan 0.000 0.481 287 I N -0.703 119.839 120.570 -0.046 0.000 2.934 287 I HA 0.806 4.978 4.170 0.004 0.000 0.306 287 I C -1.359 174.811 176.117 0.088 0.000 1.110 287 I CA -1.242 60.062 61.300 0.007 0.000 1.019 287 I CB 1.901 39.809 38.000 -0.154 0.000 1.227 287 I HN 0.268 nan 8.210 nan 0.000 0.434 288 V N 2.864 122.902 119.914 0.207 0.000 2.347 288 V HA 0.415 4.537 4.120 0.004 0.000 0.280 288 V C -0.969 175.292 176.094 0.279 0.000 1.021 288 V CA 0.036 62.481 62.300 0.242 0.000 0.847 288 V CB 0.955 32.935 31.823 0.260 0.000 0.990 288 V HN 0.751 nan 8.190 nan 0.000 0.444 289 D N 2.962 123.476 120.400 0.191 0.000 2.358 289 D HA 0.197 4.839 4.640 0.004 0.000 0.253 289 D C 1.109 177.475 176.300 0.109 0.000 1.288 289 D CA -0.010 54.078 54.000 0.147 0.000 0.950 289 D CB 1.848 42.706 40.800 0.097 0.000 1.197 289 D HN 0.475 nan 8.370 nan 0.000 0.550 290 S N 1.240 116.991 115.700 0.086 0.000 2.474 290 S HA -0.027 4.446 4.470 0.004 0.000 0.235 290 S C 1.815 176.442 174.600 0.046 0.000 0.997 290 S CA 0.867 59.099 58.200 0.053 0.000 0.949 290 S CB 0.036 63.227 63.200 -0.015 0.000 0.766 290 S HN 0.384 nan 8.310 nan 0.000 0.517 291 G N 0.278 109.089 108.800 0.019 0.000 2.880 291 G HA2 0.244 4.206 3.960 0.004 0.000 0.209 291 G HA3 0.244 4.206 3.960 0.004 0.000 0.209 291 G C 0.284 175.179 174.900 -0.009 0.000 1.157 291 G CA 0.134 45.217 45.100 -0.028 0.000 0.779 291 G HN 0.490 nan 8.290 nan 0.000 0.539 292 T N 0.120 114.693 114.554 0.030 0.000 2.867 292 T HA 0.394 4.746 4.350 0.004 0.000 0.282 292 T C 1.303 176.034 174.700 0.053 0.000 1.000 292 T CA -0.327 61.793 62.100 0.032 0.000 1.042 292 T CB 1.965 70.851 68.868 0.029 0.000 0.973 292 T HN -0.048 nan 8.240 nan 0.000 0.465 293 T N 2.898 117.481 114.554 0.047 0.000 2.770 293 T HA 0.015 4.367 4.350 0.004 0.000 0.258 293 T C 1.044 175.779 174.700 0.058 0.000 1.039 293 T CA 0.819 62.956 62.100 0.062 0.000 1.143 293 T CB -0.081 68.816 68.868 0.049 0.000 0.866 293 T HN 0.391 nan 8.240 nan 0.000 0.428 294 N N 1.205 119.923 118.700 0.029 0.000 2.445 294 N HA 0.349 5.091 4.740 0.004 0.000 0.264 294 N C -0.730 174.787 175.510 0.010 0.000 1.227 294 N CA -0.711 52.344 53.050 0.008 0.000 0.963 294 N CB 0.313 38.783 38.487 -0.029 0.000 1.188 294 N HN 0.090 nan 8.380 nan 0.000 0.491 295 L N 1.358 122.579 121.223 -0.003 0.000 2.369 295 L HA 0.225 4.567 4.340 0.004 0.000 0.279 295 L C -0.200 176.658 176.870 -0.020 0.000 1.108 295 L CA 0.271 55.107 54.840 -0.006 0.000 0.852 295 L CB -0.214 41.837 42.059 -0.013 0.000 1.169 295 L HN 0.348 nan 8.230 nan 0.000 0.452 296 R N 6.088 126.577 120.500 -0.018 0.000 2.445 296 R HA 0.677 5.019 4.340 0.004 0.000 0.308 296 R C -1.225 175.071 176.300 -0.006 0.000 0.961 296 R CA -0.737 55.345 56.100 -0.030 0.000 0.862 296 R CB 1.383 31.650 30.300 -0.056 0.000 1.144 296 R HN 0.609 nan 8.270 nan 0.000 0.447 297 L N 3.715 124.958 121.223 0.034 0.000 2.354 297 L HA 0.525 4.867 4.340 0.004 0.000 0.269 297 L C -2.307 174.610 176.870 0.078 0.000 1.005 297 L CA -2.765 52.129 54.840 0.089 0.000 0.819 297 L CB 2.232 44.407 42.059 0.193 0.000 1.311 297 L HN 0.284 nan 8.230 nan 0.000 0.423 298 P HA -0.023 nan 4.420 nan 0.000 0.265 298 P C 0.243 177.638 177.300 0.159 0.000 1.187 298 P CA -0.032 63.126 63.100 0.096 0.000 0.766 298 P CB 0.666 32.456 31.700 0.152 0.000 0.820 299 K N 3.918 124.401 120.400 0.138 0.000 2.052 299 K HA -0.288 4.034 4.320 0.004 0.000 0.215 299 K C 1.804 178.528 176.600 0.206 0.000 1.053 299 K CA 2.114 58.501 56.287 0.166 0.000 0.934 299 K CB -0.174 32.395 32.500 0.116 0.000 0.717 299 K HN 0.291 nan 8.250 nan 0.000 0.450 300 K N 0.164 120.651 120.400 0.144 0.000 2.097 300 K HA -0.117 4.205 4.320 0.004 0.000 0.206 300 K C 1.831 178.497 176.600 0.109 0.000 1.049 300 K CA 1.489 57.835 56.287 0.099 0.000 0.933 300 K CB 0.105 32.632 32.500 0.045 0.000 0.717 300 K HN 0.065 nan 8.250 nan 0.000 0.442 301 V N 1.007 121.011 119.914 0.150 0.000 2.379 301 V HA -0.187 3.936 4.120 0.004 0.000 0.245 301 V C 2.023 178.213 176.094 0.160 0.000 1.044 301 V CA 1.591 63.995 62.300 0.174 0.000 1.036 301 V CB -0.641 31.327 31.823 0.242 0.000 0.664 301 V HN 0.320 nan 8.190 nan 0.000 0.453 302 F N 1.552 121.541 119.950 0.066 0.000 2.095 302 F HA -0.180 4.350 4.527 0.004 0.000 0.298 302 F C 2.490 178.325 175.800 0.060 0.000 1.104 302 F CA 1.983 60.021 58.000 0.063 0.000 1.232 302 F CB -0.199 38.838 39.000 0.062 0.000 0.987 302 F HN 0.114 nan 8.300 nan 0.000 0.475 303 E N 0.647 120.871 120.200 0.040 0.000 2.077 303 E HA -0.175 4.177 4.350 0.004 0.000 0.193 303 E C 2.444 178.959 176.600 -0.142 0.000 0.989 303 E CA 1.218 57.573 56.400 -0.075 0.000 0.800 303 E CB -0.989 28.752 29.700 0.067 0.000 0.746 303 E HN 0.502 nan 8.360 nan 0.000 0.452 304 A N 1.527 124.308 122.820 -0.065 0.000 1.902 304 A HA -0.074 4.248 4.320 0.004 0.000 0.217 304 A C 2.426 179.949 177.584 -0.101 0.000 1.181 304 A CA 2.069 54.070 52.037 -0.061 0.000 0.623 304 A CB -0.565 18.434 19.000 -0.001 0.000 0.818 304 A HN 0.266 nan 8.150 nan 0.000 0.443 305 A N -0.591 122.159 122.820 -0.116 0.000 1.877 305 A HA -0.004 4.318 4.320 0.004 0.000 0.216 305 A C 2.228 179.693 177.584 -0.198 0.000 1.186 305 A CA 1.779 53.740 52.037 -0.126 0.000 0.620 305 A CB -0.980 17.961 19.000 -0.098 0.000 0.822 305 A HN 0.389 nan 8.150 nan 0.000 0.443 306 V N 0.496 120.194 119.914 -0.359 0.000 2.343 306 V HA -0.283 3.839 4.120 0.004 0.000 0.247 306 V C 2.558 178.374 176.094 -0.462 0.000 1.051 306 V CA 2.393 64.416 62.300 -0.461 0.000 1.036 306 V CB -0.673 30.763 31.823 -0.646 0.000 0.654 306 V HN 0.725 nan 8.190 nan 0.000 0.451 307 K N -0.148 120.055 120.400 -0.328 0.000 2.063 307 K HA -0.233 4.089 4.320 0.004 0.000 0.208 307 K C 2.450 178.927 176.600 -0.206 0.000 1.048 307 K CA 2.016 58.150 56.287 -0.256 0.000 0.928 307 K CB -0.316 32.086 32.500 -0.164 0.000 0.713 307 K HN 0.400 nan 8.250 nan 0.000 0.442 308 S N 0.259 115.867 115.700 -0.154 0.000 2.387 308 S HA -0.030 4.442 4.470 0.004 0.000 0.226 308 S C 1.884 176.442 174.600 -0.069 0.000 1.026 308 S CA 0.934 59.079 58.200 -0.092 0.000 0.972 308 S CB -0.184 62.981 63.200 -0.058 0.000 0.814 308 S HN 0.353 nan 8.310 nan 0.000 0.477 309 I N 1.040 121.561 120.570 -0.082 0.000 2.252 309 I HA -0.141 4.032 4.170 0.004 0.000 0.245 309 I C 2.516 178.624 176.117 -0.014 0.000 1.102 309 I CA 1.054 62.376 61.300 0.037 0.000 1.385 309 I CB -0.251 37.841 38.000 0.154 0.000 1.064 309 I HN 0.214 nan 8.210 nan 0.000 0.414 310 K N 1.018 121.227 120.400 -0.319 0.000 2.032 310 K HA -0.193 4.129 4.320 0.004 0.000 0.209 310 K C 2.301 178.841 176.600 -0.100 0.000 1.048 310 K CA 1.712 57.820 56.287 -0.299 0.000 0.927 310 K CB -0.332 31.860 32.500 -0.513 0.000 0.712 310 K HN 0.322 nan 8.250 nan 0.000 0.441 311 A N 1.354 124.109 122.820 -0.107 0.000 1.902 311 A HA -0.151 4.171 4.320 0.004 0.000 0.217 311 A C 2.355 179.919 177.584 -0.033 0.000 1.181 311 A CA 1.962 53.961 52.037 -0.065 0.000 0.623 311 A CB -0.764 18.198 19.000 -0.064 0.000 0.818 311 A HN 0.366 nan 8.150 nan 0.000 0.443 312 A N 0.036 122.852 122.820 -0.007 0.000 1.972 312 A HA -0.037 4.285 4.320 0.004 0.000 0.219 312 A C 2.206 179.785 177.584 -0.009 0.000 1.169 312 A CA 2.076 54.121 52.037 0.015 0.000 0.635 312 A CB -0.679 18.361 19.000 0.066 0.000 0.810 312 A HN 1.077 nan 8.150 nan 0.000 0.446 313 S N -0.247 115.448 115.700 -0.008 0.000 2.582 313 S HA 0.095 4.568 4.470 0.004 0.000 0.234 313 S C 1.279 175.834 174.600 -0.077 0.000 0.961 313 S CA 0.587 58.728 58.200 -0.098 0.000 0.953 313 S CB -0.401 62.725 63.200 -0.122 0.000 0.800 313 S HN 0.721 nan 8.310 nan 0.000 0.471 314 S N 0.425 116.089 115.700 -0.059 0.000 2.555 314 S HA -0.079 4.393 4.470 0.004 0.000 0.230 314 S C 1.605 176.144 174.600 -0.101 0.000 0.978 314 S CA 1.038 59.194 58.200 -0.072 0.000 0.934 314 S CB -0.984 62.181 63.200 -0.058 0.000 0.766 314 S HN 0.506 nan 8.310 nan 0.000 0.533 315 T N 1.490 115.982 114.554 -0.103 0.000 2.849 315 T HA -0.015 4.337 4.350 0.004 0.000 0.270 315 T C 0.345 174.964 174.700 -0.134 0.000 1.066 315 T CA 1.027 63.067 62.100 -0.100 0.000 1.130 315 T CB -0.241 68.576 68.868 -0.085 0.000 0.864 315 T HN 0.666 nan 8.240 nan 0.000 0.481 316 E N 0.576 120.649 120.200 -0.211 0.000 2.256 316 E HA 0.424 4.776 4.350 0.004 0.000 0.267 316 E C -0.940 175.280 176.600 -0.634 0.000 0.892 316 E CA -0.942 55.233 56.400 -0.374 0.000 0.775 316 E CB 1.492 30.997 29.700 -0.326 0.000 1.207 316 E HN -0.018 nan 8.360 nan 0.000 0.420 317 K N 2.358 122.368 120.400 -0.649 0.000 2.323 317 K HA 0.446 4.768 4.320 0.004 0.000 0.259 317 K C -1.014 175.232 176.600 -0.591 0.000 0.947 317 K CA -0.415 55.576 56.287 -0.493 0.000 0.819 317 K CB 1.093 33.477 32.500 -0.193 0.000 1.109 317 K HN 0.377 nan 8.250 nan 0.000 0.429 318 F N 2.485 122.520 119.950 0.141 0.000 2.507 318 F HA 0.397 4.926 4.527 0.004 0.000 0.327 318 F C -1.557 174.324 175.800 0.134 0.000 1.068 318 F CA -2.304 55.703 58.000 0.011 0.000 0.965 318 F CB 0.810 39.661 39.000 -0.249 0.000 1.192 318 F HN 0.307 nan 8.300 nan 0.000 0.476 319 P HA 0.036 nan 4.420 nan 0.000 0.269 319 P C 0.156 177.657 177.300 0.335 0.000 1.209 319 P CA -0.008 63.226 63.100 0.223 0.000 0.776 319 P CB 0.753 32.536 31.700 0.140 0.000 0.876 320 D N 2.155 122.747 120.400 0.319 0.000 2.158 320 D HA -0.140 4.502 4.640 0.004 0.000 0.197 320 D C 2.108 178.601 176.300 0.321 0.000 0.995 320 D CA 1.961 56.185 54.000 0.374 0.000 0.846 320 D CB -0.594 40.350 40.800 0.240 0.000 0.941 320 D HN 0.618 nan 8.370 nan 0.000 0.456 321 G N 0.194 109.126 108.800 0.220 0.000 2.462 321 G HA2 -0.285 3.677 3.960 0.004 0.000 0.220 321 G HA3 -0.285 3.677 3.960 0.004 0.000 0.220 321 G C 1.432 176.426 174.900 0.157 0.000 1.121 321 G CA 0.408 45.609 45.100 0.169 0.000 0.758 321 G HN 0.273 nan 8.290 nan 0.000 0.559 322 F N 0.418 120.353 119.950 -0.025 0.000 2.102 322 F HA -0.011 4.518 4.527 0.004 0.000 0.298 322 F C 2.223 177.929 175.800 -0.156 0.000 1.105 322 F CA 1.117 58.997 58.000 -0.201 0.000 1.239 322 F CB -0.407 38.306 39.000 -0.478 0.000 0.991 322 F HN 0.225 nan 8.300 nan 0.000 0.474 323 W N 0.484 121.684 121.300 -0.168 0.000 2.465 323 W HA -0.015 4.647 4.660 0.004 0.000 0.268 323 W C 1.798 178.406 176.519 0.149 0.000 1.242 323 W CA 0.485 57.665 57.345 -0.276 0.000 1.248 323 W CB -0.405 28.997 29.460 -0.096 0.000 1.118 323 W HN 0.008 nan 8.180 nan 0.000 0.587 324 L N 0.152 121.563 121.223 0.314 0.000 2.592 324 L HA 0.299 4.641 4.340 0.004 0.000 0.227 324 L C 1.842 178.809 176.870 0.161 0.000 1.127 324 L CA 0.598 55.601 54.840 0.271 0.000 0.884 324 L CB -0.757 41.424 42.059 0.203 0.000 1.065 324 L HN 0.215 nan 8.230 nan 0.000 0.457 325 G N 0.589 109.455 108.800 0.110 0.000 2.153 325 G HA2 -0.303 3.659 3.960 0.004 0.000 0.252 325 G HA3 -0.303 3.659 3.960 0.004 0.000 0.252 325 G C 0.594 175.531 174.900 0.061 0.000 0.994 325 G CA 0.484 45.623 45.100 0.066 0.000 0.698 325 G HN 0.509 nan 8.290 nan 0.000 0.521 326 E N -0.708 119.536 120.200 0.072 0.000 2.479 326 E HA 0.215 4.567 4.350 0.004 0.000 0.193 326 E C 0.804 177.444 176.600 0.067 0.000 1.049 326 E CA 0.498 56.939 56.400 0.068 0.000 0.870 326 E CB 0.367 30.113 29.700 0.076 0.000 0.944 326 E HN 0.637 nan 8.360 nan 0.000 0.492 327 Q N 0.501 120.350 119.800 0.082 0.000 2.438 327 Q HA 0.279 4.622 4.340 0.004 0.000 0.272 327 Q C -1.565 174.510 176.000 0.126 0.000 0.994 327 Q CA -0.481 55.374 55.803 0.086 0.000 0.887 327 Q CB 1.254 30.048 28.738 0.093 0.000 1.432 327 Q HN 0.035 nan 8.270 nan 0.000 0.392 328 L N 2.146 123.409 121.223 0.067 0.000 2.418 328 L HA 0.564 4.906 4.340 0.004 0.000 0.265 328 L C -0.363 176.469 176.870 -0.063 0.000 1.143 328 L CA -0.818 54.053 54.840 0.051 0.000 0.809 328 L CB 1.343 43.394 42.059 -0.012 0.000 1.124 328 L HN 0.400 nan 8.230 nan 0.000 0.456 329 V N 0.848 120.644 119.914 -0.197 0.000 2.513 329 V HA 0.388 4.510 4.120 0.004 0.000 0.299 329 V C -0.450 175.308 176.094 -0.560 0.000 1.035 329 V CA -0.447 61.486 62.300 -0.613 0.000 0.889 329 V CB 1.787 32.819 31.823 -1.318 0.000 0.988 329 V HN 0.841 nan 8.190 nan 0.000 0.440 330 c N 4.422 122.629 118.600 -0.655 0.000 2.563 330 c HA 0.691 5.263 4.570 0.004 0.000 0.314 330 c C -0.760 173.002 174.090 -0.546 0.000 1.199 330 c CA -1.040 55.041 56.329 -0.414 0.000 1.564 330 c CB 1.424 43.802 42.510 -0.219 0.000 2.173 330 c HN 0.868 nan 8.230 nan 0.000 0.485 331 W N 1.207 122.504 121.300 -0.005 0.000 2.864 331 W HA 0.419 5.081 4.660 0.003 0.000 0.343 331 W C -0.123 176.389 176.519 -0.011 0.000 1.109 331 W CA -0.485 56.853 57.345 -0.011 0.000 1.192 331 W CB 1.176 30.620 29.460 -0.028 0.000 1.426 331 W HN 0.731 nan 8.180 nan 0.000 0.529 332 Q N 1.744 121.678 119.800 0.224 0.000 2.333 332 Q HA 0.253 4.596 4.340 0.004 0.000 0.299 332 Q C 0.341 176.417 176.000 0.126 0.000 1.067 332 Q CA 0.213 56.091 55.803 0.126 0.000 0.943 332 Q CB 0.861 29.655 28.738 0.094 0.000 1.233 332 Q HN 0.462 nan 8.270 nan 0.000 0.401 333 A N 3.268 126.138 122.820 0.084 0.000 2.584 333 A HA 0.303 4.625 4.320 0.004 0.000 0.239 333 A C 1.242 178.870 177.584 0.074 0.000 1.043 333 A CA 0.798 52.880 52.037 0.076 0.000 0.756 333 A CB -0.815 18.214 19.000 0.047 0.000 0.963 333 A HN 1.516 nan 8.150 nan 0.000 0.511 334 G N 1.534 110.385 108.800 0.085 0.000 2.159 334 G HA2 -0.237 3.725 3.960 0.004 0.000 0.256 334 G HA3 -0.237 3.725 3.960 0.004 0.000 0.256 334 G C 0.786 175.710 174.900 0.042 0.000 0.977 334 G CA 1.327 46.472 45.100 0.075 0.000 0.652 334 G HN 2.245 nan 8.290 nan 0.000 0.531 335 T N -2.221 112.341 114.554 0.013 0.000 3.084 335 T HA 0.399 4.751 4.350 0.004 0.000 0.270 335 T C 0.865 175.384 174.700 -0.301 0.000 1.008 335 T CA 0.937 62.998 62.100 -0.064 0.000 0.900 335 T CB 0.341 69.214 68.868 0.008 0.000 1.084 335 T HN 0.388 nan 8.240 nan 0.000 0.538 336 T N 6.033 120.328 114.554 -0.432 0.000 2.800 336 T HA 0.149 4.501 4.350 0.004 0.000 0.283 336 T C -2.251 171.738 174.700 -1.185 0.000 0.999 336 T CA -0.358 61.064 62.100 -1.129 0.000 1.176 336 T CB 0.570 68.663 68.868 -1.292 0.000 0.973 336 T HN 0.273 nan 8.240 nan 0.000 0.519 337 P HA 0.160 nan 4.420 nan 0.000 0.225 337 P C 0.170 177.271 177.300 -0.333 0.000 1.830 337 P CA -0.468 62.276 63.100 -0.592 0.000 1.051 337 P CB -0.202 31.227 31.700 -0.451 0.000 1.929 338 W N 1.784 122.994 121.300 -0.150 0.000 2.325 338 W HA -0.171 4.492 4.660 0.004 0.000 0.299 338 W C 1.877 178.441 176.519 0.075 0.000 1.215 338 W CA 0.931 58.252 57.345 -0.040 0.000 1.244 338 W CB -1.348 28.067 29.460 -0.075 0.000 1.140 338 W HN 0.280 nan 8.180 nan 0.000 0.523 339 N N 0.594 119.426 118.700 0.219 0.000 2.453 339 N HA -0.107 4.636 4.740 0.004 0.000 0.183 339 N C 1.724 177.272 175.510 0.064 0.000 1.041 339 N CA 1.203 54.322 53.050 0.116 0.000 0.900 339 N CB -0.391 38.093 38.487 -0.005 0.000 0.961 339 N HN 0.288 nan 8.380 nan 0.000 0.443 340 I N -2.200 118.380 120.570 0.018 0.000 2.928 340 I HA 0.067 4.239 4.170 0.004 0.000 0.266 340 I C -0.425 175.614 176.117 -0.129 0.000 1.234 340 I CA 0.415 61.653 61.300 -0.103 0.000 1.483 340 I CB -0.072 37.796 38.000 -0.220 0.000 1.097 340 I HN -0.202 nan 8.210 nan 0.000 0.455 341 F N 3.730 123.778 119.950 0.163 0.000 2.385 341 F HA 0.555 5.084 4.527 0.004 0.000 0.336 341 F C -2.030 173.933 175.800 0.271 0.000 1.100 341 F CA -2.653 55.510 58.000 0.273 0.000 1.116 341 F CB 0.591 39.764 39.000 0.289 0.000 1.166 341 F HN -0.115 nan 8.300 nan 0.000 0.511 342 P HA 0.247 nan 4.420 nan 0.000 0.278 342 P C -0.883 176.655 177.300 0.397 0.000 1.258 342 P CA -0.377 62.925 63.100 0.337 0.000 0.811 342 P CB 1.498 33.346 31.700 0.246 0.000 1.063 343 V N -1.042 119.031 119.914 0.265 0.000 2.834 343 V HA 0.469 4.591 4.120 0.004 0.000 0.301 343 V C 0.144 176.350 176.094 0.187 0.000 1.066 343 V CA -0.500 61.950 62.300 0.249 0.000 1.052 343 V CB 0.249 32.170 31.823 0.163 0.000 1.021 343 V HN 0.280 nan 8.190 nan 0.000 0.480 344 I N 2.925 123.597 120.570 0.170 0.000 2.406 344 I HA 0.441 4.614 4.170 0.004 0.000 0.290 344 I C -0.003 176.120 176.117 0.010 0.000 0.999 344 I CA -0.145 61.190 61.300 0.058 0.000 1.124 344 I CB 1.979 39.979 38.000 0.001 0.000 1.289 344 I HN 0.691 nan 8.210 nan 0.000 0.441 345 S N 7.088 122.762 115.700 -0.043 0.000 2.456 345 S HA 0.598 5.070 4.470 0.004 0.000 0.316 345 S C -0.391 174.103 174.600 -0.177 0.000 1.089 345 S CA -0.597 57.515 58.200 -0.147 0.000 1.101 345 S CB 1.042 64.137 63.200 -0.175 0.000 0.995 345 S HN 0.345 nan 8.310 nan 0.000 0.468 346 L N 3.907 124.956 121.223 -0.290 0.000 2.287 346 L HA 0.481 4.823 4.340 0.004 0.000 0.287 346 L C -1.214 175.393 176.870 -0.439 0.000 1.022 346 L CA -0.768 53.890 54.840 -0.303 0.000 0.814 346 L CB 0.531 42.399 42.059 -0.317 0.000 1.217 346 L HN 0.596 nan 8.230 nan 0.000 0.420 347 Y N 3.979 124.011 120.300 -0.447 0.000 2.326 347 Y HA 0.473 5.026 4.550 0.004 0.000 0.337 347 Y C 0.113 175.715 175.900 -0.497 0.000 1.023 347 Y CA -0.399 57.411 58.100 -0.483 0.000 1.143 347 Y CB 1.083 39.305 38.460 -0.397 0.000 1.183 347 Y HN 0.366 nan 8.280 nan 0.000 0.485 348 L N 4.290 125.138 121.223 -0.625 0.000 2.325 348 L HA 0.460 4.802 4.340 0.004 0.000 0.278 348 L C 0.170 176.811 176.870 -0.381 0.000 1.023 348 L CA -1.009 53.478 54.840 -0.588 0.000 0.811 348 L CB 1.580 43.078 42.059 -0.934 0.000 1.249 348 L HN 0.627 nan 8.230 nan 0.000 0.431 349 M N 1.722 121.251 119.600 -0.118 0.000 2.261 349 M HA 0.112 4.594 4.480 0.004 0.000 0.350 349 M C 0.647 177.044 176.300 0.162 0.000 1.343 349 M CA 0.366 55.687 55.300 0.035 0.000 1.003 349 M CB 0.570 33.213 32.600 0.071 0.000 1.848 349 M HN 0.730 nan 8.290 nan 0.000 0.456 350 G N 3.281 112.224 108.800 0.239 0.000 2.588 350 G HA2 0.167 4.129 3.960 0.004 0.000 0.281 350 G HA3 0.167 4.129 3.960 0.004 0.000 0.281 350 G C 0.119 175.178 174.900 0.265 0.000 1.236 350 G CA -0.464 44.855 45.100 0.364 0.000 0.969 350 G HN 0.881 nan 8.290 nan 0.000 0.504 351 E N -1.473 118.881 120.200 0.256 0.000 2.481 351 E HA 0.054 4.406 4.350 0.004 0.000 0.195 351 E C 0.182 176.858 176.600 0.127 0.000 1.047 351 E CA 0.222 56.722 56.400 0.167 0.000 0.867 351 E CB 0.452 30.232 29.700 0.132 0.000 0.858 351 E HN 0.068 nan 8.360 nan 0.000 0.513 352 V N 1.258 121.257 119.914 0.143 0.000 2.715 352 V HA 0.121 4.243 4.120 0.004 0.000 0.310 352 V C 0.275 176.434 176.094 0.108 0.000 1.054 352 V CA -0.854 61.512 62.300 0.110 0.000 0.928 352 V CB 1.969 33.856 31.823 0.108 0.000 1.007 352 V HN -0.028 nan 8.190 nan 0.000 0.437 353 T N 4.470 119.073 114.554 0.082 0.000 2.849 353 T HA 0.009 4.361 4.350 0.004 0.000 0.289 353 T C 0.726 175.473 174.700 0.078 0.000 1.010 353 T CA 0.475 62.618 62.100 0.072 0.000 1.161 353 T CB 0.010 68.910 68.868 0.054 0.000 0.989 353 T HN 0.798 nan 8.240 nan 0.000 0.523 354 Q N -0.329 119.517 119.800 0.076 0.000 2.406 354 Q HA -0.198 4.144 4.340 0.004 0.000 0.236 354 Q C 0.045 176.104 176.000 0.098 0.000 0.799 354 Q CA 1.345 57.193 55.803 0.074 0.000 1.286 354 Q CB -1.219 27.553 28.738 0.058 0.000 1.615 354 Q HN 0.807 nan 8.270 nan 0.000 0.621 355 Q N 0.310 120.185 119.800 0.127 0.000 2.226 355 Q HA 0.644 4.986 4.340 0.004 0.000 0.256 355 Q C 0.253 176.374 176.000 0.201 0.000 0.962 355 Q CA 0.022 55.927 55.803 0.170 0.000 0.887 355 Q CB 1.965 30.820 28.738 0.195 0.000 1.282 355 Q HN 0.290 nan 8.270 nan 0.000 0.449 356 S N 0.508 116.352 115.700 0.241 0.000 2.671 356 S HA 0.824 5.297 4.470 0.004 0.000 0.277 356 S C -1.024 173.750 174.600 0.289 0.000 1.165 356 S CA -0.886 57.447 58.200 0.222 0.000 0.822 356 S CB 1.106 64.394 63.200 0.148 0.000 1.150 356 S HN 0.574 nan 8.310 nan 0.000 0.479 357 F N -1.060 118.880 119.950 -0.016 0.000 2.650 357 F HA 0.895 5.424 4.527 0.004 0.000 0.320 357 F C -0.543 175.046 175.800 -0.351 0.000 1.091 357 F CA -1.320 56.521 58.000 -0.265 0.000 0.962 357 F CB 1.457 40.030 39.000 -0.711 0.000 1.363 357 F HN 0.935 nan 8.300 nan 0.000 0.482 358 R N 2.227 122.479 120.500 -0.413 0.000 2.740 358 R HA 0.815 5.157 4.340 0.004 0.000 0.282 358 R C -1.396 174.618 176.300 -0.477 0.000 0.969 358 R CA -0.899 54.725 56.100 -0.794 0.000 0.918 358 R CB 2.337 31.788 30.300 -1.416 0.000 1.175 358 R HN 0.996 nan 8.270 nan 0.000 0.464 359 I N -0.529 119.713 120.570 -0.547 0.000 2.404 359 I HA 0.489 4.661 4.170 0.004 0.000 0.293 359 I C -1.011 174.955 176.117 -0.253 0.000 0.992 359 I CA -0.695 60.340 61.300 -0.441 0.000 1.149 359 I CB 2.420 39.926 38.000 -0.823 0.000 1.315 359 I HN 0.499 nan 8.210 nan 0.000 0.446 360 T N 7.184 121.733 114.554 -0.008 0.000 2.797 360 T HA 0.577 4.930 4.350 0.004 0.000 0.279 360 T C -0.191 174.644 174.700 0.224 0.000 0.991 360 T CA -0.370 61.764 62.100 0.057 0.000 0.979 360 T CB 1.354 70.243 68.868 0.036 0.000 0.943 360 T HN 0.340 nan 8.240 nan 0.000 0.444 361 I N 4.238 124.924 120.570 0.193 0.000 2.378 361 I HA 0.412 4.584 4.170 0.004 0.000 0.291 361 I C 0.133 176.401 176.117 0.251 0.000 0.992 361 I CA -0.813 60.639 61.300 0.254 0.000 1.154 361 I CB 1.231 39.385 38.000 0.257 0.000 1.315 361 I HN 0.466 nan 8.210 nan 0.000 0.448 362 L N 7.369 128.683 121.223 0.151 0.000 2.416 362 L HA 0.382 4.724 4.340 0.004 0.000 0.262 362 L C -1.054 175.741 176.870 -0.124 0.000 1.093 362 L CA -1.522 53.357 54.840 0.065 0.000 0.801 362 L CB 0.956 42.986 42.059 -0.048 0.000 1.191 362 L HN 0.304 nan 8.230 nan 0.000 0.459 363 P HA -0.163 nan 4.420 nan 0.000 0.221 363 P C 0.909 177.902 177.300 -0.512 0.000 1.145 363 P CA 1.130 63.697 63.100 -0.889 0.000 0.795 363 P CB 0.290 31.812 31.700 -0.297 0.000 0.775 364 Q N -0.291 119.215 119.800 -0.491 0.000 2.291 364 Q HA -0.142 4.200 4.340 0.004 0.000 0.206 364 Q C 2.358 178.219 176.000 -0.232 0.000 0.976 364 Q CA 1.433 56.880 55.803 -0.594 0.000 0.875 364 Q CB -0.522 27.730 28.738 -0.809 0.000 0.927 364 Q HN 0.464 nan 8.270 nan 0.000 0.450 365 Q N -1.307 118.394 119.800 -0.165 0.000 2.134 365 Q HA -0.075 4.267 4.340 0.004 0.000 0.195 365 Q C 1.310 177.352 176.000 0.069 0.000 0.958 365 Q CA 1.106 56.904 55.803 -0.009 0.000 0.840 365 Q CB 0.093 28.871 28.738 0.066 0.000 0.918 365 Q HN 0.674 nan 8.270 nan 0.000 0.467 366 Y N -1.138 119.203 120.300 0.069 0.000 2.482 366 Y HA 0.346 4.898 4.550 0.003 0.000 0.270 366 Y C 0.117 176.063 175.900 0.076 0.000 1.152 366 Y CA -0.228 57.899 58.100 0.045 0.000 1.292 366 Y CB 0.004 38.485 38.460 0.034 0.000 1.070 366 Y HN -0.170 nan 8.280 nan 0.000 0.528 367 L N 3.343 124.559 121.223 -0.011 0.000 2.272 367 L HA 0.434 4.776 4.340 0.004 0.000 0.284 367 L C 0.054 177.086 176.870 0.270 0.000 1.045 367 L CA -0.549 54.358 54.840 0.113 0.000 0.842 367 L CB 1.022 42.972 42.059 -0.182 0.000 1.224 367 L HN 0.107 nan 8.230 nan 0.000 0.430 368 R N 5.737 126.411 120.500 0.289 0.000 2.265 368 R HA 0.376 4.718 4.340 0.004 0.000 0.314 368 R C -2.392 174.085 176.300 0.295 0.000 1.053 368 R CA -1.493 54.758 56.100 0.252 0.000 0.931 368 R CB 1.104 31.493 30.300 0.149 0.000 1.024 368 R HN 0.218 nan 8.270 nan 0.000 0.457 369 P HA 0.023 nan 4.420 nan 0.000 0.271 369 P C -0.919 176.354 177.300 -0.044 0.000 1.216 369 P CA -0.166 62.924 63.100 -0.016 0.000 0.776 369 P CB 1.172 32.867 31.700 -0.010 0.000 0.881 370 V N 3.684 123.525 119.914 -0.120 0.000 2.313 370 V HA 0.184 4.306 4.120 0.004 0.000 0.278 370 V C 0.359 176.397 176.094 -0.093 0.000 1.017 370 V CA -0.490 61.767 62.300 -0.071 0.000 0.823 370 V CB 0.735 32.531 31.823 -0.045 0.000 1.010 370 V HN 0.436 nan 8.190 nan 0.000 0.443 371 E N 3.431 123.591 120.200 -0.067 0.000 2.316 371 E HA 0.493 4.845 4.350 0.004 0.000 0.275 371 E C -0.485 176.083 176.600 -0.053 0.000 1.029 371 E CA 0.145 56.508 56.400 -0.061 0.000 0.871 371 E CB 0.749 30.422 29.700 -0.045 0.000 1.022 371 E HN 0.658 nan 8.360 nan 0.000 0.418 372 D N 2.435 122.804 120.400 -0.052 0.000 2.484 372 D HA 0.042 4.684 4.640 0.004 0.000 0.206 372 D C 0.291 176.568 176.300 -0.039 0.000 1.322 372 D CA -0.400 53.573 54.000 -0.044 0.000 0.913 372 D CB 0.933 41.706 40.800 -0.046 0.000 1.559 372 D HN 0.190 nan 8.370 nan 0.000 0.565 373 V N 3.204 123.099 119.914 -0.031 0.000 2.324 373 V HA -0.252 3.870 4.120 0.004 0.000 0.250 373 V C 2.591 178.671 176.094 -0.024 0.000 1.060 373 V CA 2.536 64.820 62.300 -0.025 0.000 1.042 373 V CB -0.810 31.001 31.823 -0.021 0.000 0.650 373 V HN 0.716 nan 8.190 nan 0.000 0.450 374 A N 0.545 123.350 122.820 -0.025 0.000 1.978 374 A HA -0.222 4.101 4.320 0.004 0.000 0.220 374 A C 2.295 179.863 177.584 -0.026 0.000 1.170 374 A CA 2.398 54.421 52.037 -0.023 0.000 0.636 374 A CB -0.767 18.219 19.000 -0.022 0.000 0.810 374 A HN 0.671 nan 8.150 nan 0.000 0.448 375 T N -2.428 112.106 114.554 -0.033 0.000 3.122 375 T HA 0.121 4.473 4.350 0.004 0.000 0.250 375 T C 1.286 175.964 174.700 -0.037 0.000 1.067 375 T CA 0.821 62.898 62.100 -0.039 0.000 0.966 375 T CB -0.370 68.466 68.868 -0.053 0.000 1.002 375 T HN 0.547 nan 8.240 nan 0.000 0.542 376 S N 1.349 117.032 115.700 -0.029 0.000 2.607 376 S HA -0.116 4.356 4.470 0.004 0.000 0.224 376 S C 1.942 176.535 174.600 -0.012 0.000 0.969 376 S CA 0.273 58.458 58.200 -0.024 0.000 0.927 376 S CB -0.521 62.666 63.200 -0.021 0.000 0.772 376 S HN 0.828 nan 8.310 nan 0.000 0.533 377 Q N 0.556 120.350 119.800 -0.009 0.000 2.291 377 Q HA 0.003 4.346 4.340 0.004 0.000 0.205 377 Q C -0.363 175.643 176.000 0.010 0.000 0.970 377 Q CA 1.006 56.810 55.803 0.001 0.000 0.876 377 Q CB -0.200 28.539 28.738 0.000 0.000 0.935 377 Q HN 0.416 nan 8.270 nan 0.000 0.455 378 D N 0.506 120.906 120.400 0.001 0.000 2.392 378 D HA 0.327 4.969 4.640 0.004 0.000 0.246 378 D C -1.213 175.087 176.300 0.000 0.000 1.013 378 D CA -0.620 53.390 54.000 0.015 0.000 0.993 378 D CB 1.346 42.140 40.800 -0.010 0.000 1.219 378 D HN 0.020 nan 8.370 nan 0.000 0.538 379 D N 0.175 120.598 120.400 0.038 0.000 2.256 379 D HA 0.363 5.005 4.640 0.004 0.000 0.240 379 D C -0.594 175.613 176.300 -0.155 0.000 1.062 379 D CA -0.099 53.864 54.000 -0.061 0.000 0.832 379 D CB 1.038 41.883 40.800 0.075 0.000 1.135 379 D HN 0.160 nan 8.370 nan 0.000 0.484 380 c N 2.561 120.914 118.600 -0.410 0.000 2.561 380 c HA 0.633 5.205 4.570 0.004 0.000 0.319 380 c C -0.834 172.939 174.090 -0.527 0.000 1.198 380 c CA -0.728 55.413 56.329 -0.314 0.000 1.665 380 c CB 0.213 42.620 42.510 -0.173 0.000 2.258 380 c HN 0.531 nan 8.230 nan 0.000 0.493 381 Y N 0.288 120.595 120.300 0.012 0.000 2.524 381 Y HA 0.521 5.074 4.550 0.003 0.000 0.347 381 Y C 0.101 176.073 175.900 0.119 0.000 1.005 381 Y CA -0.879 57.268 58.100 0.078 0.000 1.025 381 Y CB 1.260 39.790 38.460 0.115 0.000 1.275 381 Y HN 0.418 nan 8.280 nan 0.000 0.460 382 K N 1.605 122.177 120.400 0.286 0.000 2.164 382 K HA 0.343 4.665 4.320 0.004 0.000 0.258 382 K C -1.325 175.427 176.600 0.253 0.000 0.951 382 K CA -0.925 55.500 56.287 0.230 0.000 0.844 382 K CB 1.574 34.149 32.500 0.125 0.000 1.099 382 K HN 0.568 nan 8.250 nan 0.000 0.435 383 F N 2.040 121.924 119.950 -0.110 0.000 2.502 383 F HA 0.152 4.681 4.527 0.004 0.000 0.371 383 F C 0.444 176.239 175.800 -0.008 0.000 1.083 383 F CA -0.451 57.434 58.000 -0.192 0.000 1.174 383 F CB 0.530 39.069 39.000 -0.770 0.000 1.096 383 F HN 0.594 nan 8.300 nan 0.000 0.545 384 A N 7.820 130.518 122.820 -0.203 0.000 2.577 384 A HA 0.405 4.727 4.320 0.004 0.000 0.280 384 A C 0.054 177.466 177.584 -0.287 0.000 1.331 384 A CA -0.244 51.701 52.037 -0.154 0.000 0.935 384 A CB -1.032 17.974 19.000 0.010 0.000 1.082 384 A HN 0.621 nan 8.150 nan 0.000 0.525 385 I N 1.165 121.320 120.570 -0.692 0.000 2.406 385 I HA 0.450 4.622 4.170 0.004 0.000 0.290 385 I C 0.095 176.134 176.117 -0.129 0.000 0.999 385 I CA -0.336 60.702 61.300 -0.437 0.000 1.124 385 I CB 2.166 39.824 38.000 -0.570 0.000 1.289 385 I HN 0.307 nan 8.210 nan 0.000 0.441 386 S N 4.249 119.943 115.700 -0.010 0.000 2.671 386 S HA 0.549 5.022 4.470 0.004 0.000 0.277 386 S C -1.008 173.344 174.600 -0.413 0.000 1.165 386 S CA -0.988 57.092 58.200 -0.200 0.000 0.822 386 S CB 1.854 64.962 63.200 -0.154 0.000 1.150 386 S HN 0.651 nan 8.310 nan 0.000 0.479 387 Q N 0.176 119.550 119.800 -0.711 0.000 2.205 387 Q HA 0.794 5.136 4.340 0.004 0.000 0.249 387 Q C -0.644 175.213 176.000 -0.239 0.000 0.948 387 Q CA -0.659 54.821 55.803 -0.539 0.000 0.895 387 Q CB 1.570 29.877 28.738 -0.719 0.000 1.249 387 Q HN 0.679 nan 8.270 nan 0.000 0.458 388 S N -0.035 115.578 115.700 -0.145 0.000 2.546 388 S HA 0.374 4.846 4.470 0.004 0.000 0.274 388 S C -0.389 174.153 174.600 -0.097 0.000 1.121 388 S CA -0.180 57.953 58.200 -0.113 0.000 0.887 388 S CB 1.712 64.847 63.200 -0.108 0.000 1.094 388 S HN 0.791 nan 8.310 nan 0.000 0.474 389 S N 1.102 116.740 115.700 -0.102 0.000 2.554 389 S HA 0.144 4.616 4.470 0.004 0.000 0.226 389 S C 0.759 175.237 174.600 -0.203 0.000 0.980 389 S CA 0.451 58.588 58.200 -0.105 0.000 0.939 389 S CB -0.190 62.982 63.200 -0.047 0.000 0.832 389 S HN 0.919 nan 8.310 nan 0.000 0.486 390 T N -1.748 112.676 114.554 -0.216 0.000 3.296 390 T HA 0.625 4.977 4.350 0.004 0.000 0.285 390 T C 0.859 175.375 174.700 -0.306 0.000 1.014 390 T CA 0.045 61.992 62.100 -0.255 0.000 0.920 390 T CB -0.024 68.738 68.868 -0.176 0.000 1.143 390 T HN 1.244 nan 8.240 nan 0.000 0.522 391 G N 1.121 109.717 108.800 -0.340 0.000 2.685 391 G HA2 -0.051 3.911 3.960 0.004 0.000 0.387 391 G HA3 -0.051 3.911 3.960 0.004 0.000 0.387 391 G C -0.457 174.345 174.900 -0.163 0.000 1.324 391 G CA -0.667 44.269 45.100 -0.274 0.000 0.878 391 G HN 0.491 nan 8.290 nan 0.000 0.527 392 T N 0.192 114.685 114.554 -0.102 0.000 2.884 392 T HA 0.483 4.835 4.350 0.004 0.000 0.298 392 T C 0.405 175.055 174.700 -0.082 0.000 0.998 392 T CA 0.136 62.202 62.100 -0.056 0.000 1.124 392 T CB 1.294 70.157 68.868 -0.009 0.000 0.931 392 T HN 1.116 nan 8.240 nan 0.000 0.531 393 V N 5.248 125.125 119.914 -0.062 0.000 2.376 393 V HA 0.314 4.436 4.120 0.004 0.000 0.287 393 V C 0.056 176.146 176.094 -0.006 0.000 1.015 393 V CA -0.706 61.565 62.300 -0.050 0.000 0.834 393 V CB 1.297 33.085 31.823 -0.058 0.000 1.001 393 V HN 0.904 nan 8.190 nan 0.000 0.428 394 M N 4.671 124.284 119.600 0.020 0.000 2.497 394 M HA 0.368 4.850 4.480 0.004 0.000 0.336 394 M C 0.980 177.332 176.300 0.085 0.000 1.378 394 M CA 0.196 55.526 55.300 0.051 0.000 1.375 394 M CB 0.428 33.065 32.600 0.061 0.000 1.337 394 M HN 0.802 nan 8.290 nan 0.000 0.461 395 G N 0.955 109.800 108.800 0.074 0.000 2.510 395 G HA2 0.488 4.450 3.960 0.004 0.000 0.280 395 G HA3 0.488 4.450 3.960 0.004 0.000 0.280 395 G C 0.846 175.817 174.900 0.118 0.000 1.386 395 G CA -0.081 45.071 45.100 0.086 0.000 1.047 395 G HN 0.718 nan 8.290 nan 0.000 0.527 396 A N -1.390 121.506 122.820 0.127 0.000 1.972 396 A HA 0.004 4.326 4.320 0.004 0.000 0.219 396 A C 2.476 180.161 177.584 0.169 0.000 1.169 396 A CA 1.771 53.905 52.037 0.162 0.000 0.635 396 A CB -0.641 18.505 19.000 0.244 0.000 0.810 396 A HN 0.506 nan 8.150 nan 0.000 0.446 397 V N 0.281 120.283 119.914 0.147 0.000 2.490 397 V HA -0.221 3.901 4.120 0.004 0.000 0.250 397 V C 2.273 178.468 176.094 0.169 0.000 1.061 397 V CA 1.694 64.080 62.300 0.143 0.000 1.064 397 V CB -0.465 31.427 31.823 0.115 0.000 0.670 397 V HN 0.532 nan 8.190 nan 0.000 0.461 398 I N -1.114 119.564 120.570 0.180 0.000 2.400 398 I HA -0.096 4.076 4.170 0.004 0.000 0.248 398 I C 2.274 178.616 176.117 0.375 0.000 1.109 398 I CA 1.513 62.956 61.300 0.240 0.000 1.425 398 I CB -0.952 37.140 38.000 0.153 0.000 1.094 398 I HN 0.292 nan 8.210 nan 0.000 0.425 399 M N 0.136 119.912 119.600 0.293 0.000 2.229 399 M HA -0.105 4.378 4.480 0.004 0.000 0.264 399 M C 0.510 176.971 176.300 0.267 0.000 1.063 399 M CA 0.781 56.271 55.300 0.317 0.000 1.114 399 M CB -0.365 32.337 32.600 0.170 0.000 1.387 399 M HN 0.105 nan 8.290 nan 0.000 0.420 400 E N 0.444 120.739 120.200 0.158 0.000 2.465 400 E HA 0.076 4.428 4.350 0.004 0.000 0.260 400 E C 0.987 177.546 176.600 -0.068 0.000 0.980 400 E CA 0.592 57.025 56.400 0.056 0.000 0.927 400 E CB 0.169 29.918 29.700 0.082 0.000 0.934 400 E HN 0.511 nan 8.360 nan 0.000 0.459 401 G N 2.777 111.510 108.800 -0.112 0.000 2.184 401 G HA2 -0.303 3.659 3.960 0.004 0.000 0.264 401 G HA3 -0.303 3.659 3.960 0.004 0.000 0.264 401 G C -0.159 174.468 174.900 -0.455 0.000 0.975 401 G CA -0.024 44.920 45.100 -0.259 0.000 0.642 401 G HN 0.431 nan 8.290 nan 0.000 0.536 402 F N -1.125 118.901 119.950 0.126 0.000 2.538 402 F HA 0.663 5.192 4.527 0.003 0.000 0.325 402 F C 0.081 175.958 175.800 0.128 0.000 1.066 402 F CA -1.602 56.485 58.000 0.146 0.000 0.946 402 F CB 1.318 40.439 39.000 0.202 0.000 1.199 402 F HN 0.005 nan 8.300 nan 0.000 0.473 403 Y N 2.469 122.858 120.300 0.148 0.000 2.367 403 Y HA 0.603 5.154 4.550 0.003 0.000 0.342 403 Y C -0.952 174.826 175.900 -0.204 0.000 0.979 403 Y CA -1.229 56.853 58.100 -0.029 0.000 1.161 403 Y CB 0.774 39.205 38.460 -0.048 0.000 1.155 403 Y HN 0.280 nan 8.280 nan 0.000 0.503 404 V N 7.434 126.988 119.914 -0.602 0.000 2.378 404 V HA 0.356 4.478 4.120 0.004 0.000 0.288 404 V C -0.680 174.850 176.094 -0.939 0.000 1.016 404 V CA -1.009 60.770 62.300 -0.869 0.000 0.840 404 V CB 1.329 32.705 31.823 -0.746 0.000 0.994 404 V HN 0.532 nan 8.190 nan 0.000 0.431 405 V N 5.576 124.894 119.914 -0.993 0.000 2.350 405 V HA 0.408 4.531 4.120 0.004 0.000 0.276 405 V C -0.353 175.262 176.094 -0.798 0.000 1.028 405 V CA -0.301 61.553 62.300 -0.743 0.000 0.860 405 V CB 0.999 32.512 31.823 -0.518 0.000 0.990 405 V HN 0.709 nan 8.190 nan 0.000 0.453 406 F N 2.963 122.417 119.950 -0.827 0.000 2.451 406 F HA 0.272 4.802 4.527 0.004 0.000 0.356 406 F C 0.790 176.242 175.800 -0.580 0.000 1.178 406 F CA -0.380 57.064 58.000 -0.927 0.000 1.210 406 F CB 0.421 38.321 39.000 -1.834 0.000 1.504 406 F HN 0.438 nan 8.300 nan 0.000 0.598 407 D N 2.943 123.232 120.400 -0.185 0.000 2.563 407 D HA 0.125 4.767 4.640 0.004 0.000 0.222 407 D C 1.396 177.730 176.300 0.056 0.000 1.145 407 D CA 0.015 53.983 54.000 -0.052 0.000 1.001 407 D CB 0.250 41.027 40.800 -0.039 0.000 1.049 407 D HN 0.416 nan 8.370 nan 0.000 0.515 408 R N 1.541 122.113 120.500 0.121 0.000 2.096 408 R HA -0.107 4.235 4.340 0.004 0.000 0.235 408 R C 2.118 178.541 176.300 0.206 0.000 1.127 408 R CA 1.458 57.721 56.100 0.272 0.000 0.968 408 R CB -0.085 30.420 30.300 0.343 0.000 0.861 408 R HN 0.363 nan 8.270 nan 0.000 0.440 409 A N 1.124 124.033 122.820 0.148 0.000 1.940 409 A HA -0.159 4.164 4.320 0.004 0.000 0.219 409 A C 1.722 179.341 177.584 0.059 0.000 1.176 409 A CA 1.353 53.452 52.037 0.104 0.000 0.631 409 A CB -0.190 18.860 19.000 0.083 0.000 0.814 409 A HN 0.229 nan 8.150 nan 0.000 0.446 410 R N -1.427 119.091 120.500 0.029 0.000 2.546 410 R HA 0.195 4.537 4.340 0.004 0.000 0.320 410 R C -0.513 175.793 176.300 0.010 0.000 1.021 410 R CA -0.106 55.986 56.100 -0.013 0.000 1.088 410 R CB 0.211 30.454 30.300 -0.096 0.000 1.278 410 R HN 0.418 nan 8.270 nan 0.000 0.557 411 K N 1.718 122.161 120.400 0.073 0.000 3.148 411 K HA -0.240 4.082 4.320 0.004 0.000 0.267 411 K C -0.629 176.035 176.600 0.108 0.000 0.996 411 K CA 1.011 57.364 56.287 0.110 0.000 0.737 411 K CB -1.135 31.407 32.500 0.070 0.000 1.308 411 K HN 0.474 nan 8.250 nan 0.000 0.470 412 R N -0.746 119.813 120.500 0.098 0.000 2.739 412 R HA 0.690 5.032 4.340 0.004 0.000 0.271 412 R C -0.972 175.389 176.300 0.103 0.000 1.010 412 R CA -1.136 55.035 56.100 0.118 0.000 0.897 412 R CB 1.351 31.684 30.300 0.055 0.000 1.236 412 R HN 0.050 nan 8.270 nan 0.000 0.466 413 I N 1.081 121.721 120.570 0.116 0.000 2.436 413 I HA 0.436 4.608 4.170 0.004 0.000 0.289 413 I C 0.062 176.125 176.117 -0.089 0.000 1.010 413 I CA -0.886 60.321 61.300 -0.155 0.000 1.098 413 I CB 2.303 40.117 38.000 -0.311 0.000 1.266 413 I HN 0.871 nan 8.210 nan 0.000 0.434 414 G N 5.389 113.934 108.800 -0.425 0.000 2.371 414 G HA2 0.698 4.660 3.960 0.004 0.000 0.326 414 G HA3 0.698 4.660 3.960 0.004 0.000 0.326 414 G C -1.268 173.149 174.900 -0.805 0.000 1.127 414 G CA -0.206 44.408 45.100 -0.810 0.000 0.885 414 G HN 0.324 nan 8.290 nan 0.000 0.477 415 F N 0.689 120.343 119.950 -0.494 0.000 2.529 415 F HA 0.726 5.255 4.527 0.004 0.000 0.320 415 F C 0.439 176.101 175.800 -0.231 0.000 1.118 415 F CA -0.536 57.284 58.000 -0.301 0.000 0.915 415 F CB 2.667 41.565 39.000 -0.170 0.000 1.161 415 F HN 0.707 nan 8.300 nan 0.000 0.445 416 A N 1.638 124.495 122.820 0.061 0.000 2.556 416 A HA 0.779 5.101 4.320 0.004 0.000 0.294 416 A C -1.377 176.423 177.584 0.360 0.000 1.091 416 A CA -0.855 51.266 52.037 0.141 0.000 0.704 416 A CB 1.175 20.116 19.000 -0.099 0.000 1.300 416 A HN 0.446 nan 8.150 nan 0.000 0.406 417 V N 1.639 121.746 119.914 0.322 0.000 2.529 417 V HA 0.270 4.392 4.120 0.004 0.000 0.292 417 V C 1.142 177.351 176.094 0.192 0.000 1.028 417 V CA 0.389 62.829 62.300 0.232 0.000 1.074 417 V CB 1.020 32.862 31.823 0.032 0.000 0.958 417 V HN 0.909 nan 8.190 nan 0.000 0.481 418 S N 3.869 119.661 115.700 0.154 0.000 2.617 418 S HA 0.470 4.942 4.470 0.004 0.000 0.269 418 S C 1.398 176.084 174.600 0.144 0.000 1.292 418 S CA -0.076 58.215 58.200 0.152 0.000 1.010 418 S CB 1.455 64.720 63.200 0.108 0.000 0.944 418 S HN 0.980 nan 8.310 nan 0.000 0.536 419 A N 1.816 124.681 122.820 0.075 0.000 2.076 419 A HA -0.085 4.237 4.320 0.004 0.000 0.220 419 A C 1.728 179.342 177.584 0.050 0.000 1.160 419 A CA 1.524 53.595 52.037 0.056 0.000 0.653 419 A CB -1.247 17.741 19.000 -0.019 0.000 0.801 419 A HN 1.210 nan 8.150 nan 0.000 0.455 420 c N 0.123 118.741 118.600 0.031 0.000 2.352 420 c HA 0.479 5.052 4.570 0.004 0.000 0.321 420 c C 0.750 174.807 174.090 -0.055 0.000 1.407 420 c CA -0.821 55.491 56.329 -0.028 0.000 1.783 420 c CB -2.300 40.198 42.510 -0.019 0.000 2.698 420 c HN 0.617 nan 8.230 nan 0.000 0.555 421 H N 0.159 119.192 119.070 -0.062 0.000 2.757 421 H HA 0.443 5.001 4.556 0.003 0.000 0.370 421 H C -0.026 175.293 175.328 -0.015 0.000 1.172 421 H CA 0.372 56.354 56.048 -0.110 0.000 1.426 421 H CB 1.145 30.827 29.762 -0.134 0.000 1.438 421 H HN 0.495 nan 8.280 nan 0.000 0.612 422 V N 1.428 121.330 119.914 -0.020 0.000 2.481 422 V HA 0.583 4.705 4.120 0.004 0.000 0.286 422 V C -0.779 175.378 176.094 0.105 0.000 1.042 422 V CA -0.359 61.906 62.300 -0.058 0.000 0.928 422 V CB 0.467 32.202 31.823 -0.146 0.000 0.986 422 V HN 1.265 nan 8.190 nan 0.000 0.462 423 H N 1.790 120.762 119.070 -0.163 0.000 3.043 423 H HA 0.755 5.313 4.556 0.003 0.000 0.317 423 H C -1.398 173.839 175.328 -0.152 0.000 1.321 423 H CA -0.378 55.618 56.048 -0.088 0.000 1.243 423 H CB 1.295 31.071 29.762 0.023 0.000 1.924 423 H HN 0.760 nan 8.280 nan 0.000 0.527 424 D N 0.207 120.501 120.400 -0.176 0.000 2.784 424 D HA 0.106 4.748 4.640 0.004 0.000 0.256 424 D C 0.952 177.176 176.300 -0.128 0.000 1.129 424 D CA -0.500 53.359 54.000 -0.235 0.000 1.102 424 D CB 0.245 40.940 40.800 -0.176 0.000 1.330 424 D HN 0.716 nan 8.370 nan 0.000 0.626 425 E N -0.505 119.550 120.200 -0.242 0.000 2.481 425 E HA -0.006 4.347 4.350 0.004 0.000 0.195 425 E C 0.688 176.989 176.600 -0.499 0.000 1.047 425 E CA 0.534 56.704 56.400 -0.384 0.000 0.867 425 E CB -0.350 29.037 29.700 -0.523 0.000 0.858 425 E HN 0.528 nan 8.360 nan 0.000 0.513 426 F N 0.586 120.556 119.950 0.034 0.000 2.637 426 F HA 0.362 4.891 4.527 0.004 0.000 0.284 426 F C 1.339 177.169 175.800 0.050 0.000 1.105 426 F CA -0.287 57.738 58.000 0.042 0.000 1.356 426 F CB 0.601 39.626 39.000 0.041 0.000 1.096 426 F HN -0.231 nan 8.300 nan 0.000 0.616 427 R N -0.541 120.088 120.500 0.215 0.000 2.808 427 R HA 0.672 5.014 4.340 0.004 0.000 0.272 427 R C -1.215 175.166 176.300 0.136 0.000 0.995 427 R CA -0.650 55.545 56.100 0.159 0.000 0.917 427 R CB 2.242 32.632 30.300 0.150 0.000 1.217 427 R HN -0.186 nan 8.270 nan 0.000 0.471 428 T N 0.350 114.980 114.554 0.126 0.000 2.916 428 T HA 0.464 4.816 4.350 0.004 0.000 0.305 428 T C -0.605 174.161 174.700 0.110 0.000 1.119 428 T CA -0.763 61.424 62.100 0.145 0.000 1.008 428 T CB 1.949 70.884 68.868 0.111 0.000 1.129 428 T HN 0.712 nan 8.240 nan 0.000 0.480 429 A N 1.615 124.498 122.820 0.106 0.000 2.483 429 A HA 0.689 5.011 4.320 0.004 0.000 0.238 429 A C 0.374 178.030 177.584 0.119 0.000 1.070 429 A CA -0.015 52.079 52.037 0.094 0.000 0.770 429 A CB -0.269 18.685 19.000 -0.076 0.000 1.008 429 A HN 1.333 nan 8.150 nan 0.000 0.497 430 A N 1.007 123.967 122.820 0.233 0.000 2.572 430 A HA 0.655 4.977 4.320 0.004 0.000 0.295 430 A C -1.187 176.531 177.584 0.224 0.000 1.072 430 A CA -0.425 51.721 52.037 0.182 0.000 0.691 430 A CB 1.480 20.532 19.000 0.086 0.000 1.291 430 A HN 1.402 nan 8.150 nan 0.000 0.404 431 V N 2.253 122.262 119.914 0.158 0.000 2.443 431 V HA 0.614 4.736 4.120 0.004 0.000 0.293 431 V C -0.576 175.491 176.094 -0.045 0.000 1.021 431 V CA -0.345 61.988 62.300 0.055 0.000 0.848 431 V CB 1.130 33.043 31.823 0.150 0.000 0.998 431 V HN 1.015 nan 8.190 nan 0.000 0.424 432 E N 3.463 123.531 120.200 -0.221 0.000 2.390 432 E HA 0.887 5.239 4.350 0.004 0.000 0.277 432 E C -0.363 175.886 176.600 -0.585 0.000 0.939 432 E CA -0.948 55.275 56.400 -0.296 0.000 0.769 432 E CB 3.068 32.738 29.700 -0.051 0.000 1.251 432 E HN 0.773 nan 8.360 nan 0.000 0.450 433 G N 0.997 109.301 108.800 -0.827 0.000 2.489 433 G HA2 0.512 4.474 3.960 0.004 0.000 0.305 433 G HA3 0.512 4.474 3.960 0.004 0.000 0.305 433 G C -3.023 171.587 174.900 -0.484 0.000 1.311 433 G CA -0.830 43.671 45.100 -0.999 0.000 0.813 433 G HN 0.493 nan 8.290 nan 0.000 0.480 434 P HA 0.705 nan 4.420 nan 0.000 0.284 434 P C -1.481 175.530 177.300 -0.481 0.000 1.258 434 P CA -0.420 62.538 63.100 -0.237 0.000 0.824 434 P CB 1.337 33.114 31.700 0.128 0.000 1.038 435 F N -0.383 119.588 119.950 0.035 0.000 2.522 435 F HA 0.462 4.991 4.527 0.003 0.000 0.324 435 F C 0.202 176.040 175.800 0.063 0.000 1.077 435 F CA -0.902 57.137 58.000 0.065 0.000 0.944 435 F CB 2.060 41.140 39.000 0.133 0.000 1.175 435 F HN -0.049 nan 8.300 nan 0.000 0.468 436 V N 1.218 121.264 119.914 0.219 0.000 2.555 436 V HA 0.531 4.653 4.120 0.004 0.000 0.302 436 V C -0.459 175.692 176.094 0.095 0.000 1.038 436 V CA -0.671 61.708 62.300 0.132 0.000 0.887 436 V CB 2.156 34.033 31.823 0.090 0.000 0.991 436 V HN 0.814 nan 8.190 nan 0.000 0.434 437 T N 3.303 117.894 114.554 0.062 0.000 2.824 437 T HA 0.522 4.874 4.350 0.004 0.000 0.280 437 T C 1.136 175.851 174.700 0.025 0.000 0.995 437 T CA 0.087 62.202 62.100 0.025 0.000 1.009 437 T CB 1.625 70.497 68.868 0.005 0.000 0.955 437 T HN 0.654 nan 8.240 nan 0.000 0.452 438 L N 0.947 122.178 121.223 0.014 0.000 2.109 438 L HA 0.149 4.491 4.340 0.004 0.000 0.207 438 L C 1.305 178.180 176.870 0.009 0.000 1.086 438 L CA 1.352 56.199 54.840 0.012 0.000 0.760 438 L CB -0.970 41.094 42.059 0.007 0.000 0.910 438 L HN 0.806 nan 8.230 nan 0.000 0.437 439 D N -0.283 120.118 120.400 0.002 0.000 2.412 439 D HA 0.121 4.763 4.640 0.004 0.000 0.257 439 D C 0.933 177.237 176.300 0.007 0.000 1.217 439 D CA 0.145 54.145 54.000 -0.000 0.000 0.897 439 D CB 0.943 41.738 40.800 -0.008 0.000 1.132 439 D HN 0.548 nan 8.370 nan 0.000 0.493 440 M N 1.979 121.583 119.600 0.007 0.000 2.561 440 M HA 0.033 4.516 4.480 0.004 0.000 0.238 440 M C 0.923 177.229 176.300 0.010 0.000 1.131 440 M CA 0.041 55.348 55.300 0.012 0.000 1.046 440 M CB 0.116 32.722 32.600 0.010 0.000 1.532 440 M HN 0.354 nan 8.290 nan 0.000 0.497 441 E N 2.380 122.583 120.200 0.005 0.000 2.414 441 E HA -0.066 4.287 4.350 0.004 0.000 0.263 441 E C -0.653 175.955 176.600 0.013 0.000 1.000 441 E CA -0.051 56.350 56.400 0.002 0.000 0.914 441 E CB 0.632 30.329 29.700 -0.005 0.000 0.948 441 E HN 0.129 nan 8.360 nan 0.000 0.444 442 D N 2.876 123.284 120.400 0.012 0.000 2.348 442 D HA 0.014 4.656 4.640 0.004 0.000 0.253 442 D C -0.071 176.249 176.300 0.033 0.000 1.161 442 D CA -0.403 53.612 54.000 0.025 0.000 0.876 442 D CB 0.708 41.519 40.800 0.018 0.000 1.160 442 D HN 0.328 nan 8.370 nan 0.000 0.459 443 c N 3.547 122.180 118.600 0.056 0.000 2.618 443 c HA 0.362 4.934 4.570 0.004 0.000 0.264 443 c C 1.438 175.595 174.090 0.112 0.000 1.334 443 c CA -0.069 56.308 56.329 0.079 0.000 1.731 443 c CB -1.086 41.482 42.510 0.098 0.000 1.852 443 c HN 0.736 nan 8.230 nan 0.000 0.566 444 G N -0.969 107.892 108.800 0.102 0.000 2.380 444 G HA2 0.178 4.140 3.960 0.004 0.000 0.242 444 G HA3 0.178 4.140 3.960 0.004 0.000 0.242 444 G C 0.177 175.169 174.900 0.153 0.000 1.298 444 G CA 0.035 45.216 45.100 0.134 0.000 0.878 444 G HN 0.462 nan 8.290 nan 0.000 0.542 445 Y N 2.435 122.793 120.300 0.096 0.000 2.176 445 Y HA 0.037 4.589 4.550 0.003 0.000 0.291 445 Y C 1.453 177.405 175.900 0.087 0.000 1.122 445 Y CA 0.804 58.968 58.100 0.106 0.000 1.128 445 Y CB 0.182 38.745 38.460 0.170 0.000 1.005 445 Y HN 0.424 nan 8.280 nan 0.000 0.509 446 N N 1.144 119.941 118.700 0.162 0.000 2.520 446 N HA 0.422 5.164 4.740 0.004 0.000 0.273 446 N C -0.105 175.395 175.510 -0.017 0.000 1.155 446 N CA 1.155 54.229 53.050 0.040 0.000 0.967 446 N CB 1.214 39.773 38.487 0.121 0.000 1.092 446 N HN 0.357 nan 8.380 nan 0.000 0.457 447 I N 0.000 120.538 120.570 -0.054 0.000 2.984 447 I HA 0.000 4.172 4.170 0.004 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