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 2vij_1_A DATA FIRST_RESID 62 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PQVTVRANIA DATA SEQUENCE AITESDKFFI QGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGXXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.662 176.600 0.103 0.000 1.382 62 E CA 0.000 56.449 56.400 0.082 0.000 0.976 62 E CB 0.000 29.757 29.700 0.095 0.000 0.812 63 M N 1.129 120.781 119.600 0.087 0.000 2.510 63 M HA 0.213 4.696 4.480 0.005 0.000 0.256 63 M C 0.377 176.717 176.300 0.067 0.000 1.132 63 M CA 0.159 55.515 55.300 0.093 0.000 1.105 63 M CB 0.900 33.558 32.600 0.097 0.000 1.375 63 M HN -0.055 nan 8.290 nan 0.000 0.477 64 V N 2.372 122.316 119.914 0.051 0.000 2.673 64 V HA -0.094 4.029 4.120 0.005 0.000 0.303 64 V C 0.598 176.697 176.094 0.008 0.000 1.046 64 V CA 0.680 63.001 62.300 0.034 0.000 1.126 64 V CB 0.496 32.334 31.823 0.024 0.000 0.934 64 V HN 0.556 nan 8.190 nan 0.000 0.487 65 D N 3.029 123.432 120.400 0.004 0.000 2.907 65 D HA -0.174 4.469 4.640 0.005 0.000 0.226 65 D C 0.863 177.133 176.300 -0.050 0.000 1.141 65 D CA 1.088 55.076 54.000 -0.020 0.000 0.779 65 D CB -0.929 39.855 40.800 -0.028 0.000 1.095 65 D HN 0.884 nan 8.370 nan 0.000 0.430 66 N N -0.149 118.534 118.700 -0.029 0.000 2.336 66 N HA 0.055 4.798 4.740 0.005 0.000 0.189 66 N C 0.462 175.952 175.510 -0.034 0.000 1.113 66 N CA 0.108 53.135 53.050 -0.038 0.000 0.858 66 N CB -0.006 38.505 38.487 0.040 0.000 0.970 66 N HN 0.387 nan 8.380 nan 0.000 0.471 67 L N 0.308 121.503 121.223 -0.047 0.000 2.331 67 L HA 0.566 4.909 4.340 0.005 0.000 0.275 67 L C 0.328 177.110 176.870 -0.147 0.000 1.022 67 L CA -0.888 53.903 54.840 -0.081 0.000 0.812 67 L CB 1.527 43.575 42.059 -0.018 0.000 1.257 67 L HN -0.065 nan 8.230 nan 0.000 0.435 68 R N 0.950 121.202 120.500 -0.413 0.000 2.905 68 R HA 0.893 5.236 4.340 0.005 0.000 0.260 68 R C -0.539 175.351 176.300 -0.683 0.000 1.086 68 R CA -0.901 54.898 56.100 -0.501 0.000 0.978 68 R CB 2.106 32.072 30.300 -0.557 0.000 1.215 68 R HN 0.829 nan 8.270 nan 0.000 0.480 69 G N 0.270 108.843 108.800 -0.379 0.000 2.356 69 G HA2 0.315 4.278 3.960 0.005 0.000 0.294 69 G HA3 0.315 4.278 3.960 0.005 0.000 0.294 69 G C -1.739 173.102 174.900 -0.099 0.000 1.423 69 G CA -0.788 44.178 45.100 -0.224 0.000 0.806 69 G HN 0.227 nan 8.290 nan 0.000 0.527 70 K N 0.302 120.672 120.400 -0.050 0.000 2.259 70 K HA 0.628 4.951 4.320 0.005 0.000 0.252 70 K C 0.132 176.665 176.600 -0.111 0.000 0.936 70 K CA -0.647 55.605 56.287 -0.058 0.000 0.810 70 K CB 2.163 34.659 32.500 -0.006 0.000 1.143 70 K HN 0.533 nan 8.250 nan 0.000 0.427 71 S N 0.799 116.445 115.700 -0.090 0.000 2.593 71 S HA 0.102 4.575 4.470 0.005 0.000 0.300 71 S C 1.237 175.813 174.600 -0.039 0.000 1.267 71 S CA 1.599 59.759 58.200 -0.067 0.000 1.065 71 S CB -0.390 62.800 63.200 -0.017 0.000 0.807 71 S HN 0.883 nan 8.310 nan 0.000 0.499 72 G N 3.952 112.736 108.800 -0.027 0.000 2.179 72 G HA2 -0.250 3.713 3.960 0.005 0.000 0.260 72 G HA3 -0.250 3.713 3.960 0.005 0.000 0.260 72 G C 0.377 175.285 174.900 0.014 0.000 0.977 72 G CA 0.700 45.803 45.100 0.004 0.000 0.641 72 G HN 0.747 nan 8.290 nan 0.000 0.533 73 Q N -0.418 119.388 119.800 0.010 0.000 2.139 73 Q HA 0.476 4.819 4.340 0.005 0.000 0.219 73 Q C 0.995 177.102 176.000 0.179 0.000 0.805 73 Q CA 0.226 56.094 55.803 0.109 0.000 1.024 73 Q CB 1.605 30.403 28.738 0.100 0.000 1.163 73 Q HN 1.691 nan 8.270 nan 0.000 0.485 74 G N 0.778 109.575 108.800 -0.006 0.000 2.707 74 G HA2 -0.244 3.719 3.960 0.005 0.000 0.686 74 G HA3 -0.244 3.719 3.960 0.005 0.000 0.686 74 G C -1.314 173.485 174.900 -0.167 0.000 1.315 74 G CA -0.950 44.118 45.100 -0.054 0.000 0.832 74 G HN 0.144 nan 8.290 nan 0.000 0.573 75 Y N -0.022 120.251 120.300 -0.045 0.000 2.377 75 Y HA 0.688 5.241 4.550 0.005 0.000 0.339 75 Y C 0.612 176.471 175.900 -0.068 0.000 1.011 75 Y CA -0.316 57.737 58.100 -0.078 0.000 1.093 75 Y CB 1.916 40.319 38.460 -0.094 0.000 1.201 75 Y HN 0.820 nan 8.280 nan 0.000 0.455 76 Y N 0.057 120.402 120.300 0.075 0.000 2.536 76 Y HA 0.835 5.387 4.550 0.004 0.000 0.347 76 Y C -1.636 174.292 175.900 0.047 0.000 1.000 76 Y CA -1.709 56.399 58.100 0.013 0.000 1.051 76 Y CB 0.992 39.484 38.460 0.054 0.000 1.259 76 Y HN 0.437 nan 8.280 nan 0.000 0.468 77 V N 1.819 121.857 119.914 0.207 0.000 2.769 77 V HA 0.398 4.521 4.120 0.005 0.000 0.312 77 V C -0.700 175.511 176.094 0.195 0.000 1.061 77 V CA -0.878 61.504 62.300 0.136 0.000 0.931 77 V CB 1.809 33.654 31.823 0.038 0.000 1.010 77 V HN 0.985 nan 8.190 nan 0.000 0.433 78 E N 4.986 125.300 120.200 0.189 0.000 2.338 78 E HA 0.462 4.815 4.350 0.005 0.000 0.272 78 E C -0.790 175.862 176.600 0.087 0.000 1.029 78 E CA -0.170 56.331 56.400 0.168 0.000 0.872 78 E CB 0.838 30.664 29.700 0.210 0.000 1.015 78 E HN 0.663 nan 8.360 nan 0.000 0.417 79 M N 1.917 121.551 119.600 0.055 0.000 2.631 79 M HA 0.331 4.814 4.480 0.005 0.000 0.288 79 M C -0.598 175.712 176.300 0.017 0.000 1.260 79 M CA -0.963 54.340 55.300 0.005 0.000 0.842 79 M CB 2.452 35.028 32.600 -0.040 0.000 1.743 79 M HN 0.544 nan 8.290 nan 0.000 0.461 80 T N -0.779 113.778 114.554 0.005 0.000 2.887 80 T HA 0.827 5.180 4.350 0.005 0.000 0.288 80 T C -0.894 173.814 174.700 0.013 0.000 1.021 80 T CA -0.733 61.374 62.100 0.012 0.000 1.000 80 T CB 1.536 70.412 68.868 0.013 0.000 1.034 80 T HN 0.417 nan 8.240 nan 0.000 0.467 81 V N 1.790 121.697 119.914 -0.012 0.000 2.735 81 V HA 0.886 5.009 4.120 0.005 0.000 0.310 81 V C 0.844 176.958 176.094 0.034 0.000 1.061 81 V CA 0.336 62.604 62.300 -0.053 0.000 0.913 81 V CB 0.956 32.573 31.823 -0.342 0.000 1.005 81 V HN 1.664 nan 8.190 nan 0.000 0.428 82 G N 2.998 111.861 108.800 0.104 0.000 2.756 82 G HA2 0.078 4.041 3.960 0.005 0.000 0.678 82 G HA3 0.078 4.041 3.960 0.005 0.000 0.678 82 G C -0.433 174.541 174.900 0.123 0.000 1.349 82 G CA -0.051 45.163 45.100 0.190 0.000 0.847 82 G HN 1.289 nan 8.290 nan 0.000 0.548 83 S N 1.294 117.065 115.700 0.118 0.000 2.614 83 S HA 0.788 5.261 4.470 0.005 0.000 0.288 83 S C -2.332 172.309 174.600 0.068 0.000 1.137 83 S CA -0.505 57.742 58.200 0.078 0.000 0.992 83 S CB 2.025 65.266 63.200 0.068 0.000 1.026 83 S HN 0.747 nan 8.310 nan 0.000 0.486 84 P HA 0.257 nan 4.420 nan 0.000 0.270 84 P C -2.803 174.526 177.300 0.048 0.000 1.223 84 P CA -1.321 61.803 63.100 0.040 0.000 0.785 84 P CB -0.670 31.045 31.700 0.026 0.000 0.923 85 P HA 0.093 nan 4.420 nan 0.000 0.267 85 P C -0.609 176.713 177.300 0.037 0.000 1.205 85 P CA 0.415 63.539 63.100 0.040 0.000 0.765 85 P CB 0.453 32.168 31.700 0.025 0.000 0.828 86 Q N 1.440 121.269 119.800 0.048 0.000 2.347 86 Q HA 0.297 4.640 4.340 0.005 0.000 0.262 86 Q C -0.154 175.860 176.000 0.024 0.000 0.980 86 Q CA -0.437 55.390 55.803 0.041 0.000 0.867 86 Q CB 1.151 29.940 28.738 0.085 0.000 1.242 86 Q HN 0.362 nan 8.270 nan 0.000 0.453 87 T N 3.816 118.381 114.554 0.017 0.000 2.832 87 T HA 0.461 4.814 4.350 0.005 0.000 0.296 87 T C -0.210 174.503 174.700 0.021 0.000 0.968 87 T CA -0.083 62.031 62.100 0.022 0.000 1.107 87 T CB 0.260 69.144 68.868 0.028 0.000 0.916 87 T HN 0.333 nan 8.240 nan 0.000 0.517 88 L N 3.241 124.483 121.223 0.030 0.000 2.434 88 L HA 0.460 4.803 4.340 0.005 0.000 0.260 88 L C -0.140 176.764 176.870 0.057 0.000 0.983 88 L CA -1.038 53.821 54.840 0.031 0.000 0.820 88 L CB 2.353 44.425 42.059 0.021 0.000 1.361 88 L HN 0.562 nan 8.230 nan 0.000 0.410 89 N N 2.274 120.998 118.700 0.039 0.000 2.455 89 N HA 0.539 5.282 4.740 0.005 0.000 0.280 89 N C -1.191 174.383 175.510 0.107 0.000 1.055 89 N CA -0.537 52.548 53.050 0.059 0.000 0.961 89 N CB 1.346 39.713 38.487 -0.200 0.000 1.121 89 N HN 0.240 nan 8.380 nan 0.000 0.476 90 I N 3.000 123.665 120.570 0.159 0.000 2.447 90 I HA 0.215 4.388 4.170 0.005 0.000 0.287 90 I C -0.136 175.998 176.117 0.029 0.000 1.023 90 I CA -0.638 60.727 61.300 0.107 0.000 1.083 90 I CB 1.514 39.578 38.000 0.107 0.000 1.245 90 I HN 0.491 nan 8.210 nan 0.000 0.434 91 L N 7.672 128.770 121.223 -0.208 0.000 2.455 91 L HA 0.229 4.573 4.340 0.005 0.000 0.272 91 L C 0.126 176.864 176.870 -0.220 0.000 1.174 91 L CA -0.323 54.282 54.840 -0.392 0.000 0.869 91 L CB 0.885 42.302 42.059 -1.069 0.000 1.130 91 L HN 0.501 nan 8.230 nan 0.000 0.474 92 V N 1.666 121.495 119.914 -0.143 0.000 2.385 92 V HA 0.405 4.528 4.120 0.005 0.000 0.269 92 V C -0.508 175.503 176.094 -0.139 0.000 1.043 92 V CA -0.538 61.675 62.300 -0.145 0.000 0.906 92 V CB 1.149 32.888 31.823 -0.139 0.000 0.995 92 V HN 0.788 nan 8.190 nan 0.000 0.467 93 D N 3.890 124.211 120.400 -0.131 0.000 2.440 93 D HA 0.314 4.957 4.640 0.005 0.000 0.252 93 D C 1.141 177.417 176.300 -0.040 0.000 1.180 93 D CA 0.190 54.144 54.000 -0.076 0.000 0.894 93 D CB 1.929 42.696 40.800 -0.055 0.000 1.111 93 D HN 0.798 nan 8.370 nan 0.000 0.544 94 T N -0.114 114.418 114.554 -0.038 0.000 3.160 94 T HA 0.136 4.489 4.350 0.005 0.000 0.257 94 T C 1.453 176.299 174.700 0.242 0.000 1.147 94 T CA 0.292 62.425 62.100 0.054 0.000 1.064 94 T CB 0.156 68.930 68.868 -0.156 0.000 0.949 94 T HN 0.297 nan 8.240 nan 0.000 0.526 95 G N 0.792 109.699 108.800 0.178 0.000 3.337 95 G HA2 0.465 4.428 3.960 0.005 0.000 0.246 95 G HA3 0.465 4.428 3.960 0.005 0.000 0.246 95 G C 0.237 175.300 174.900 0.271 0.000 1.131 95 G CA 0.090 45.342 45.100 0.254 0.000 0.773 95 G HN 0.781 nan 8.290 nan 0.000 0.544 96 S N -2.107 113.698 115.700 0.175 0.000 2.688 96 S HA 0.641 5.114 4.470 0.005 0.000 0.275 96 S C -0.097 174.551 174.600 0.079 0.000 1.175 96 S CA -0.226 58.061 58.200 0.145 0.000 0.818 96 S CB 1.657 65.052 63.200 0.325 0.000 1.157 96 S HN -0.052 nan 8.310 nan 0.000 0.482 97 S N 0.097 115.841 115.700 0.073 0.000 2.900 97 S HA 0.390 4.863 4.470 0.005 0.000 0.253 97 S C -0.603 174.081 174.600 0.139 0.000 1.029 97 S CA -0.432 57.810 58.200 0.070 0.000 1.096 97 S CB -0.323 62.885 63.200 0.014 0.000 1.067 97 S HN 0.671 nan 8.310 nan 0.000 0.610 98 N N 1.263 120.084 118.700 0.202 0.000 2.430 98 N HA 0.464 5.207 4.740 0.005 0.000 0.292 98 N C -1.265 174.453 175.510 0.347 0.000 1.051 98 N CA -0.405 52.813 53.050 0.279 0.000 0.917 98 N CB 1.015 39.706 38.487 0.340 0.000 1.164 98 N HN 0.277 nan 8.380 nan 0.000 0.484 99 F N 2.142 122.173 119.950 0.135 0.000 2.405 99 F HA 0.662 5.192 4.527 0.004 0.000 0.355 99 F C -0.377 175.432 175.800 0.016 0.000 1.121 99 F CA -0.616 57.416 58.000 0.053 0.000 1.112 99 F CB 0.401 39.424 39.000 0.038 0.000 1.126 99 F HN 0.455 nan 8.300 nan 0.000 0.481 100 A N 5.841 128.454 122.820 -0.346 0.000 2.486 100 A HA 0.712 5.035 4.320 0.005 0.000 0.300 100 A C -1.536 175.734 177.584 -0.523 0.000 1.048 100 A CA -0.542 51.155 52.037 -0.566 0.000 0.696 100 A CB 1.618 20.109 19.000 -0.849 0.000 1.278 100 A HN 0.982 nan 8.150 nan 0.000 0.405 101 V N -0.309 119.331 119.914 -0.457 0.000 2.789 101 V HA 0.917 5.040 4.120 0.005 0.000 0.311 101 V C 0.449 176.532 176.094 -0.019 0.000 1.073 101 V CA -0.257 61.925 62.300 -0.197 0.000 0.921 101 V CB 1.219 32.876 31.823 -0.277 0.000 1.009 101 V HN 1.796 nan 8.190 nan 0.000 0.426 102 G N 1.948 110.843 108.800 0.160 0.000 2.265 102 G HA2 0.494 4.457 3.960 0.005 0.000 0.240 102 G HA3 0.494 4.457 3.960 0.005 0.000 0.240 102 G C 0.535 175.508 174.900 0.123 0.000 1.270 102 G CA 0.261 45.443 45.100 0.136 0.000 0.901 102 G HN 2.059 nan 8.290 nan 0.000 0.507 103 A N 1.289 124.141 122.820 0.054 0.000 2.622 103 A HA 0.778 5.101 4.320 0.005 0.000 0.283 103 A C 0.586 178.073 177.584 -0.162 0.000 0.998 103 A CA 0.825 52.906 52.037 0.074 0.000 0.985 103 A CB 0.104 19.138 19.000 0.057 0.000 1.236 103 A HN 1.989 nan 8.150 nan 0.000 0.559 104 A N -0.015 122.533 122.820 -0.453 0.000 2.606 104 A HA 0.778 5.101 4.320 0.005 0.000 0.293 104 A C -3.323 173.702 177.584 -0.932 0.000 1.082 104 A CA -1.414 50.181 52.037 -0.736 0.000 0.685 104 A CB 0.533 19.358 19.000 -0.292 0.000 1.284 104 A HN 0.005 nan 8.150 nan 0.000 0.408 105 P HA 0.260 nan 4.420 nan 0.000 0.265 105 P C -0.791 176.405 177.300 -0.174 0.000 1.187 105 P CA 0.656 63.503 63.100 -0.422 0.000 0.766 105 P CB 0.202 31.786 31.700 -0.194 0.000 0.820 106 H N 2.737 121.680 119.070 -0.210 0.000 3.046 106 H HA 0.211 4.770 4.556 0.005 0.000 0.363 106 H C -2.216 173.002 175.328 -0.184 0.000 1.203 106 H CA -1.799 54.134 56.048 -0.190 0.000 1.169 106 H CB 1.938 31.581 29.762 -0.198 0.000 1.851 106 H HN 0.124 nan 8.280 nan 0.000 0.546 107 P HA -0.061 nan 4.420 nan 0.000 0.218 107 P C 0.783 178.140 177.300 0.095 0.000 1.146 107 P CA 1.417 64.344 63.100 -0.288 0.000 0.813 107 P CB -0.007 31.325 31.700 -0.615 0.000 0.778 108 F N -2.333 117.749 119.950 0.221 0.000 2.695 108 F HA 0.211 4.741 4.527 0.005 0.000 0.303 108 F C 0.843 176.471 175.800 -0.287 0.000 1.091 108 F CA -0.673 57.313 58.000 -0.024 0.000 1.300 108 F CB 0.340 39.332 39.000 -0.013 0.000 1.071 108 F HN -0.239 nan 8.300 nan 0.000 0.578 109 L N 0.987 122.168 121.223 -0.069 0.000 2.264 109 L HA 0.246 4.589 4.340 0.005 0.000 0.289 109 L C 1.038 177.890 176.870 -0.030 0.000 1.044 109 L CA -0.565 54.126 54.840 -0.248 0.000 0.807 109 L CB 0.865 42.740 42.059 -0.307 0.000 1.192 109 L HN 0.099 nan 8.230 nan 0.000 0.425 110 H N 3.394 122.413 119.070 -0.084 0.000 2.502 110 H HA 0.087 4.646 4.556 0.005 0.000 0.283 110 H C 0.256 175.560 175.328 -0.040 0.000 1.015 110 H CA 0.473 56.489 56.048 -0.053 0.000 1.298 110 H CB 0.206 29.923 29.762 -0.075 0.000 1.411 110 H HN 0.545 nan 8.280 nan 0.000 0.556 111 R N -1.275 119.269 120.500 0.073 0.000 2.728 111 R HA 0.407 4.750 4.340 0.005 0.000 0.274 111 R C -1.783 174.550 176.300 0.056 0.000 1.030 111 R CA -1.038 55.058 56.100 -0.006 0.000 0.876 111 R CB 1.629 31.903 30.300 -0.045 0.000 1.259 111 R HN 0.038 nan 8.270 nan 0.000 0.468 112 Y N -2.151 118.129 120.300 -0.034 0.000 2.656 112 Y HA 0.488 5.041 4.550 0.006 0.000 0.334 112 Y C -1.586 174.346 175.900 0.053 0.000 1.179 112 Y CA -1.705 56.382 58.100 -0.022 0.000 1.050 112 Y CB 0.614 39.040 38.460 -0.056 0.000 1.308 112 Y HN 0.609 nan 8.280 nan 0.000 0.456 113 Y N 2.895 123.263 120.300 0.114 0.000 2.569 113 Y HA 0.282 4.834 4.550 0.004 0.000 0.332 113 Y C -0.463 175.475 175.900 0.063 0.000 1.120 113 Y CA -0.462 57.651 58.100 0.022 0.000 1.416 113 Y CB 0.733 39.183 38.460 -0.016 0.000 1.210 113 Y HN 0.699 nan 8.280 nan 0.000 0.528 114 Q N 7.300 127.028 119.800 -0.121 0.000 2.466 114 Q HA 0.268 4.611 4.340 0.005 0.000 0.242 114 Q C 0.883 176.589 176.000 -0.491 0.000 1.046 114 Q CA -0.453 55.200 55.803 -0.249 0.000 0.841 114 Q CB 1.072 29.712 28.738 -0.162 0.000 1.193 114 Q HN 0.813 nan 8.270 nan 0.000 0.508 115 R N 1.085 121.116 120.500 -0.781 0.000 2.120 115 R HA -0.182 4.161 4.340 0.005 0.000 0.234 115 R C 2.145 178.157 176.300 -0.479 0.000 1.123 115 R CA 1.399 56.924 56.100 -0.958 0.000 0.975 115 R CB 0.156 29.680 30.300 -1.292 0.000 0.866 115 R HN 0.611 nan 8.270 nan 0.000 0.446 116 Q N 0.834 120.452 119.800 -0.303 0.000 2.291 116 Q HA -0.140 4.203 4.340 0.005 0.000 0.205 116 Q C 1.542 177.491 176.000 -0.085 0.000 0.970 116 Q CA 1.387 57.103 55.803 -0.145 0.000 0.876 116 Q CB -0.089 28.589 28.738 -0.100 0.000 0.935 116 Q HN 0.426 nan 8.270 nan 0.000 0.455 117 L N 0.962 122.126 121.223 -0.099 0.000 2.592 117 L HA 0.192 4.535 4.340 0.005 0.000 0.227 117 L C 0.930 177.799 176.870 -0.000 0.000 1.127 117 L CA -0.122 54.692 54.840 -0.043 0.000 0.884 117 L CB 0.366 42.397 42.059 -0.048 0.000 1.065 117 L HN 0.009 nan 8.230 nan 0.000 0.457 118 S N -0.578 115.129 115.700 0.011 0.000 2.438 118 S HA 0.162 4.635 4.470 0.005 0.000 0.316 118 S C 1.233 175.903 174.600 0.117 0.000 1.084 118 S CA -0.446 57.810 58.200 0.094 0.000 1.107 118 S CB 1.241 64.551 63.200 0.184 0.000 0.981 118 S HN 0.309 nan 8.310 nan 0.000 0.466 119 S N 3.109 118.866 115.700 0.094 0.000 2.447 119 S HA -0.096 4.377 4.470 0.005 0.000 0.233 119 S C 1.444 176.106 174.600 0.102 0.000 1.006 119 S CA 1.214 59.465 58.200 0.085 0.000 0.957 119 S CB -0.740 62.495 63.200 0.058 0.000 0.773 119 S HN 0.845 nan 8.310 nan 0.000 0.507 120 T N -2.299 112.331 114.554 0.127 0.000 3.086 120 T HA 0.223 4.576 4.350 0.005 0.000 0.250 120 T C 0.238 175.030 174.700 0.153 0.000 1.074 120 T CA -0.583 61.586 62.100 0.115 0.000 0.988 120 T CB -0.697 68.232 68.868 0.102 0.000 0.988 120 T HN 0.453 nan 8.240 nan 0.000 0.530 121 Y N 3.039 123.389 120.300 0.084 0.000 2.511 121 Y HA 0.431 4.983 4.550 0.004 0.000 0.332 121 Y C 0.385 176.326 175.900 0.068 0.000 1.177 121 Y CA -1.146 57.014 58.100 0.100 0.000 1.422 121 Y CB 0.514 39.026 38.460 0.087 0.000 1.271 121 Y HN 0.007 nan 8.280 nan 0.000 0.550 122 R N 5.542 125.605 120.500 -0.728 0.000 2.513 122 R HA 0.194 4.537 4.340 0.005 0.000 0.301 122 R C -1.733 174.026 176.300 -0.901 0.000 0.968 122 R CA -0.707 55.001 56.100 -0.654 0.000 0.872 122 R CB 1.112 31.258 30.300 -0.256 0.000 1.177 122 R HN 0.877 nan 8.270 nan 0.000 0.444 123 D N 4.112 124.102 120.400 -0.684 0.000 2.312 123 D HA 0.098 4.741 4.640 0.005 0.000 0.252 123 D C 0.847 177.078 176.300 -0.115 0.000 1.150 123 D CA -0.187 53.640 54.000 -0.287 0.000 0.870 123 D CB 1.090 41.887 40.800 -0.006 0.000 1.153 123 D HN 0.585 nan 8.370 nan 0.000 0.457 124 L N 3.495 124.696 121.223 -0.036 0.000 2.591 124 L HA 0.213 4.556 4.340 0.005 0.000 0.228 124 L C 0.909 177.792 176.870 0.022 0.000 1.133 124 L CA -0.138 54.700 54.840 -0.003 0.000 0.880 124 L CB -0.189 41.884 42.059 0.024 0.000 1.033 124 L HN 0.499 nan 8.230 nan 0.000 0.450 125 R N 0.737 121.259 120.500 0.037 0.000 3.336 125 R HA -0.198 4.145 4.340 0.005 0.000 0.260 125 R C -0.288 176.038 176.300 0.045 0.000 1.032 125 R CA 0.462 56.587 56.100 0.042 0.000 0.693 125 R CB -1.446 28.870 30.300 0.027 0.000 1.134 125 R HN 0.127 nan 8.270 nan 0.000 0.433 126 K N -0.230 120.205 120.400 0.059 0.000 2.550 126 K HA 0.460 4.783 4.320 0.005 0.000 0.252 126 K C -0.243 176.405 176.600 0.079 0.000 0.943 126 K CA 0.007 56.329 56.287 0.059 0.000 0.806 126 K CB 1.877 34.410 32.500 0.054 0.000 1.289 126 K HN 0.162 nan 8.250 nan 0.000 0.435 127 G N 1.234 110.079 108.800 0.074 0.000 2.504 127 G HA2 0.594 4.557 3.960 0.005 0.000 0.288 127 G HA3 0.594 4.557 3.960 0.005 0.000 0.288 127 G C -1.227 173.735 174.900 0.105 0.000 1.182 127 G CA -0.440 44.717 45.100 0.095 0.000 0.894 127 G HN 0.553 nan 8.290 nan 0.000 0.521 128 V N 0.426 120.426 119.914 0.143 0.000 2.932 128 V HA 0.695 4.818 4.120 0.005 0.000 0.307 128 V C -2.055 174.105 176.094 0.109 0.000 1.147 128 V CA -0.984 61.391 62.300 0.124 0.000 0.951 128 V CB 1.980 33.898 31.823 0.158 0.000 1.031 128 V HN 0.851 nan 8.190 nan 0.000 0.426 129 Y N 5.329 125.519 120.300 -0.185 0.000 2.361 129 Y HA 0.806 5.359 4.550 0.005 0.000 0.337 129 Y C -1.288 174.247 175.900 -0.607 0.000 0.965 129 Y CA -0.803 57.090 58.100 -0.344 0.000 1.091 129 Y CB 2.136 40.468 38.460 -0.213 0.000 1.182 129 Y HN 0.464 nan 8.280 nan 0.000 0.450 130 V N 9.047 127.974 119.914 -1.644 0.000 2.447 130 V HA 0.470 4.593 4.120 0.005 0.000 0.292 130 V C -2.552 172.473 176.094 -1.782 0.000 1.021 130 V CA -1.602 59.661 62.300 -1.728 0.000 0.850 130 V CB 1.796 32.480 31.823 -1.899 0.000 1.005 130 V HN 0.691 nan 8.190 nan 0.000 0.426 131 P HA 0.549 nan 4.420 nan 0.000 0.298 131 P C -1.620 175.245 177.300 -0.725 0.000 1.314 131 P CA -0.421 62.159 63.100 -0.866 0.000 0.854 131 P CB 1.484 32.868 31.700 -0.528 0.000 1.019 132 Y N -0.520 119.667 120.300 -0.188 0.000 2.699 132 Y HA 0.324 4.877 4.550 0.005 0.000 0.326 132 Y C 2.346 178.230 175.900 -0.026 0.000 1.141 132 Y CA -0.456 57.604 58.100 -0.066 0.000 1.246 132 Y CB -0.063 38.411 38.460 0.024 0.000 1.426 132 Y HN 0.183 nan 8.280 nan 0.000 0.559 133 T N -0.532 114.132 114.554 0.183 0.000 2.684 133 T HA -0.219 4.134 4.350 0.005 0.000 0.267 133 T C 0.428 175.192 174.700 0.106 0.000 1.036 133 T CA 1.441 63.596 62.100 0.092 0.000 1.148 133 T CB -0.170 68.730 68.868 0.052 0.000 0.863 133 T HN 0.471 nan 8.240 nan 0.000 0.436 134 Q N 0.248 120.138 119.800 0.150 0.000 2.333 134 Q HA 0.476 4.819 4.340 0.005 0.000 0.268 134 Q C -0.221 175.930 176.000 0.252 0.000 1.007 134 Q CA -0.213 55.681 55.803 0.151 0.000 0.810 134 Q CB 1.115 29.917 28.738 0.107 0.000 1.264 134 Q HN 0.485 nan 8.270 nan 0.000 0.452 135 G N 2.826 111.772 108.800 0.243 0.000 2.730 135 G HA2 -0.166 3.797 3.960 0.005 0.000 0.686 135 G HA3 -0.166 3.797 3.960 0.005 0.000 0.686 135 G C -1.418 173.651 174.900 0.281 0.000 1.343 135 G CA -0.230 45.068 45.100 0.330 0.000 0.826 135 G HN 0.823 nan 8.290 nan 0.000 0.582 136 K N -0.755 119.750 120.400 0.175 0.000 2.575 136 K HA 0.779 5.102 4.320 0.005 0.000 0.279 136 K C -0.585 175.963 176.600 -0.087 0.000 0.969 136 K CA -1.009 55.197 56.287 -0.136 0.000 0.868 136 K CB 1.947 34.368 32.500 -0.131 0.000 1.457 136 K HN 1.592 nan 8.250 nan 0.000 0.426 137 W N 0.549 121.669 121.300 -0.301 0.000 3.075 137 W HA 0.523 5.187 4.660 0.006 0.000 0.334 137 W C -1.573 174.895 176.519 -0.085 0.000 1.243 137 W CA -0.753 56.464 57.345 -0.215 0.000 1.170 137 W CB 1.069 30.270 29.460 -0.431 0.000 1.452 137 W HN 0.878 nan 8.180 nan 0.000 0.572 138 E N 1.281 121.758 120.200 0.462 0.000 2.343 138 E HA 0.852 5.205 4.350 0.005 0.000 0.270 138 E C -0.523 176.341 176.600 0.440 0.000 0.895 138 E CA -0.904 55.747 56.400 0.419 0.000 0.767 138 E CB 2.740 32.594 29.700 0.257 0.000 1.248 138 E HN 0.801 nan 8.360 nan 0.000 0.440 139 G N 0.633 109.666 108.800 0.388 0.000 2.548 139 G HA2 0.363 4.326 3.960 0.005 0.000 0.301 139 G HA3 0.363 4.326 3.960 0.005 0.000 0.301 139 G C -1.697 173.321 174.900 0.197 0.000 1.349 139 G CA -0.806 44.439 45.100 0.241 0.000 0.792 139 G HN 0.536 nan 8.290 nan 0.000 0.481 140 E N -0.219 120.067 120.200 0.145 0.000 2.166 140 E HA 0.614 4.967 4.350 0.005 0.000 0.275 140 E C -0.332 176.365 176.600 0.162 0.000 0.941 140 E CA -0.592 55.892 56.400 0.141 0.000 0.784 140 E CB 1.245 31.020 29.700 0.124 0.000 1.115 140 E HN 0.418 nan 8.360 nan 0.000 0.399 141 L N 3.472 124.787 121.223 0.153 0.000 2.371 141 L HA 0.714 5.057 4.340 0.005 0.000 0.272 141 L C 0.781 177.744 176.870 0.154 0.000 1.124 141 L CA 0.078 55.008 54.840 0.150 0.000 0.816 141 L CB 1.131 43.263 42.059 0.122 0.000 1.129 141 L HN 0.743 nan 8.230 nan 0.000 0.448 142 G N 0.436 109.335 108.800 0.165 0.000 2.606 142 G HA2 0.603 4.566 3.960 0.005 0.000 0.300 142 G HA3 0.603 4.566 3.960 0.005 0.000 0.300 142 G C -1.272 173.690 174.900 0.104 0.000 1.360 142 G CA -0.175 44.986 45.100 0.103 0.000 0.783 142 G HN 0.555 nan 8.290 nan 0.000 0.484 143 T N -1.951 112.616 114.554 0.021 0.000 2.906 143 T HA 0.775 5.128 4.350 0.005 0.000 0.295 143 T C -1.424 173.356 174.700 0.133 0.000 1.061 143 T CA -0.635 61.518 62.100 0.088 0.000 1.000 143 T CB 2.920 71.813 68.868 0.042 0.000 1.103 143 T HN 0.623 nan 8.240 nan 0.000 0.486 144 D N -0.082 120.426 120.400 0.179 0.000 2.713 144 D HA 0.361 5.004 4.640 0.005 0.000 0.306 144 D C -0.970 175.423 176.300 0.155 0.000 1.299 144 D CA -0.664 53.457 54.000 0.200 0.000 0.823 144 D CB 1.776 42.767 40.800 0.318 0.000 1.353 144 D HN 0.667 nan 8.370 nan 0.000 0.447 145 L N 0.871 122.175 121.223 0.135 0.000 2.349 145 L HA 0.542 4.885 4.340 0.005 0.000 0.275 145 L C -0.206 176.730 176.870 0.111 0.000 1.115 145 L CA -0.609 54.294 54.840 0.105 0.000 0.820 145 L CB 1.203 43.310 42.059 0.080 0.000 1.135 145 L HN 0.079 nan 8.230 nan 0.000 0.445 146 V N 1.879 121.864 119.914 0.119 0.000 2.709 146 V HA 0.538 4.661 4.120 0.005 0.000 0.308 146 V C -0.351 175.799 176.094 0.092 0.000 1.062 146 V CA -0.437 61.933 62.300 0.116 0.000 0.901 146 V CB 2.127 34.057 31.823 0.179 0.000 1.003 146 V HN 0.851 nan 8.190 nan 0.000 0.425 147 S N 3.633 119.359 115.700 0.044 0.000 2.632 147 S HA 0.759 5.232 4.470 0.005 0.000 0.289 147 S C -0.827 173.772 174.600 -0.002 0.000 1.115 147 S CA -0.598 57.620 58.200 0.031 0.000 0.889 147 S CB 2.038 65.246 63.200 0.014 0.000 1.116 147 S HN 0.563 nan 8.310 nan 0.000 0.486 148 I N 2.490 123.062 120.570 0.003 0.000 2.495 148 I HA 0.285 4.458 4.170 0.005 0.000 0.277 148 I C -2.130 173.971 176.117 -0.027 0.000 1.045 148 I CA -2.185 59.110 61.300 -0.008 0.000 1.135 148 I CB 1.904 39.912 38.000 0.013 0.000 1.241 148 I HN 0.371 nan 8.210 nan 0.000 0.469 149 P HA -0.173 nan 4.420 nan 0.000 0.216 149 P C 0.764 177.846 177.300 -0.363 0.000 1.150 149 P CA 1.591 64.556 63.100 -0.225 0.000 0.843 149 P CB 0.068 31.603 31.700 -0.276 0.000 0.787 150 H N -2.023 117.064 119.070 0.029 0.000 2.469 150 H HA 0.429 4.989 4.556 0.007 0.000 0.286 150 H C 1.121 176.469 175.328 0.034 0.000 1.106 150 H CA 0.082 56.148 56.048 0.031 0.000 1.055 150 H CB 0.215 29.996 29.762 0.032 0.000 1.618 150 H HN 0.100 nan 8.280 nan 0.000 0.559 151 G N 1.111 109.964 108.800 0.088 0.000 3.122 151 G HA2 0.330 4.293 3.960 0.005 0.000 0.180 151 G HA3 0.330 4.293 3.960 0.005 0.000 0.180 151 G C -2.531 172.405 174.900 0.060 0.000 1.279 151 G CA -1.509 43.639 45.100 0.081 0.000 0.987 151 G HN -0.081 nan 8.290 nan 0.000 0.589 152 P HA 0.140 nan 4.420 nan 0.000 0.266 152 P C -0.658 176.655 177.300 0.022 0.000 1.195 152 P CA 0.091 63.215 63.100 0.041 0.000 0.768 152 P CB 0.514 32.234 31.700 0.033 0.000 0.838 153 Q N 2.196 122.005 119.800 0.015 0.000 2.844 153 Q HA 0.254 4.597 4.340 0.005 0.000 0.235 153 Q C 0.014 176.015 176.000 0.000 0.000 1.336 153 Q CA -0.055 55.750 55.803 0.004 0.000 1.026 153 Q CB -0.221 28.519 28.738 0.003 0.000 1.513 153 Q HN 0.304 nan 8.270 nan 0.000 0.577 154 V N -1.802 118.110 119.914 -0.003 0.000 3.159 154 V HA 0.812 4.935 4.120 0.005 0.000 0.308 154 V C -0.338 175.753 176.094 -0.006 0.000 1.190 154 V CA -0.847 61.444 62.300 -0.015 0.000 1.037 154 V CB 2.482 34.282 31.823 -0.038 0.000 1.060 154 V HN 0.248 nan 8.190 nan 0.000 0.437 155 T N 1.985 116.531 114.554 -0.013 0.000 2.848 155 T HA 0.748 5.101 4.350 0.005 0.000 0.285 155 T C -0.519 174.172 174.700 -0.014 0.000 0.995 155 T CA -0.329 61.773 62.100 0.004 0.000 0.970 155 T CB 1.407 70.281 68.868 0.011 0.000 0.976 155 T HN 1.546 nan 8.240 nan 0.000 0.441 156 V N 1.296 121.213 119.914 0.004 0.000 2.823 156 V HA 0.734 4.857 4.120 0.005 0.000 0.312 156 V C -0.318 175.791 176.094 0.024 0.000 1.072 156 V CA -1.491 60.790 62.300 -0.032 0.000 0.937 156 V CB 1.915 33.658 31.823 -0.132 0.000 1.013 156 V HN 0.844 nan 8.190 nan 0.000 0.430 157 R N 2.299 122.803 120.500 0.007 0.000 2.221 157 R HA 0.777 5.120 4.340 0.005 0.000 0.327 157 R C -0.263 176.068 176.300 0.053 0.000 1.033 157 R CA 0.351 56.478 56.100 0.044 0.000 0.887 157 R CB 0.873 31.189 30.300 0.026 0.000 1.057 157 R HN 1.232 nan 8.270 nan 0.000 0.455 158 A N 4.051 126.949 122.820 0.130 0.000 2.479 158 A HA 0.437 4.760 4.320 0.005 0.000 0.296 158 A C -1.061 176.654 177.584 0.217 0.000 1.121 158 A CA -1.076 51.068 52.037 0.177 0.000 0.743 158 A CB 1.309 20.505 19.000 0.327 0.000 1.323 158 A HN 0.775 nan 8.150 nan 0.000 0.415 159 N N 0.333 119.164 118.700 0.218 0.000 2.492 159 N HA 0.400 5.143 4.740 0.005 0.000 0.262 159 N C -0.905 174.781 175.510 0.293 0.000 1.202 159 N CA 0.660 53.838 53.050 0.214 0.000 0.926 159 N CB 0.587 39.181 38.487 0.179 0.000 1.078 159 N HN 0.512 nan 8.380 nan 0.000 0.454 160 I N 0.765 121.450 120.570 0.192 0.000 2.534 160 I HA 0.317 4.490 4.170 0.005 0.000 0.288 160 I C -0.358 175.781 176.117 0.038 0.000 1.077 160 I CA -1.022 60.302 61.300 0.039 0.000 1.051 160 I CB 1.976 39.947 38.000 -0.049 0.000 1.234 160 I HN 0.361 nan 8.210 nan 0.000 0.425 161 A N 4.778 127.560 122.820 -0.063 0.000 2.276 161 A HA 0.772 5.095 4.320 0.005 0.000 0.300 161 A C 0.210 177.711 177.584 -0.138 0.000 1.235 161 A CA -0.407 51.611 52.037 -0.032 0.000 0.867 161 A CB 0.587 19.585 19.000 -0.003 0.000 1.137 161 A HN 0.811 nan 8.150 nan 0.000 0.527 162 A N 3.995 126.823 122.820 0.014 0.000 2.343 162 A HA 0.539 4.862 4.320 0.005 0.000 0.305 162 A C 0.051 177.618 177.584 -0.029 0.000 1.308 162 A CA -0.336 51.721 52.037 0.033 0.000 0.949 162 A CB -0.460 18.593 19.000 0.088 0.000 1.148 162 A HN 0.765 nan 8.150 nan 0.000 0.545 163 I N 3.372 123.873 120.570 -0.116 0.000 2.505 163 I HA 0.070 4.243 4.170 0.005 0.000 0.287 163 I C 1.499 177.641 176.117 0.042 0.000 1.104 163 I CA 0.393 61.642 61.300 -0.085 0.000 1.387 163 I CB 1.044 38.935 38.000 -0.180 0.000 1.404 163 I HN 0.825 nan 8.210 nan 0.000 0.528 164 T N 0.819 115.423 114.554 0.082 0.000 2.971 164 T HA 0.237 4.590 4.350 0.005 0.000 0.252 164 T C 0.326 175.084 174.700 0.096 0.000 1.022 164 T CA -0.245 61.889 62.100 0.057 0.000 0.980 164 T CB 0.373 69.264 68.868 0.038 0.000 1.044 164 T HN 0.597 nan 8.240 nan 0.000 0.501 165 E N 0.893 121.186 120.200 0.155 0.000 2.343 165 E HA 0.564 4.917 4.350 0.005 0.000 0.278 165 E C -1.486 175.253 176.600 0.231 0.000 0.910 165 E CA -0.647 55.856 56.400 0.173 0.000 0.757 165 E CB 2.052 31.830 29.700 0.130 0.000 1.218 165 E HN 0.355 nan 8.360 nan 0.000 0.435 166 S N 2.454 118.302 115.700 0.247 0.000 2.596 166 S HA 0.569 5.042 4.470 0.005 0.000 0.270 166 S C -1.628 173.115 174.600 0.238 0.000 1.155 166 S CA -1.012 57.334 58.200 0.242 0.000 0.827 166 S CB 1.855 65.173 63.200 0.197 0.000 1.130 166 S HN 0.435 nan 8.310 nan 0.000 0.467 167 D N 0.372 120.905 120.400 0.221 0.000 2.602 167 D HA 0.371 5.014 4.640 0.005 0.000 0.245 167 D C -0.781 175.654 176.300 0.226 0.000 1.325 167 D CA -0.360 53.761 54.000 0.202 0.000 0.952 167 D CB 0.694 41.587 40.800 0.154 0.000 1.317 167 D HN 0.739 nan 8.370 nan 0.000 0.577 168 K N 2.030 122.573 120.400 0.239 0.000 3.069 168 K HA -0.254 4.069 4.320 0.005 0.000 0.267 168 K C 0.207 176.967 176.600 0.266 0.000 1.082 168 K CA 0.603 57.030 56.287 0.233 0.000 0.782 168 K CB -1.368 31.241 32.500 0.182 0.000 1.230 168 K HN 0.414 nan 8.250 nan 0.000 0.488 169 F N 0.282 120.275 119.950 0.072 0.000 2.289 169 F HA 0.262 4.791 4.527 0.004 0.000 0.280 169 F C 0.708 176.491 175.800 -0.027 0.000 1.045 169 F CA 0.038 58.036 58.000 -0.002 0.000 1.236 169 F CB 0.229 39.149 39.000 -0.133 0.000 1.116 169 F HN -0.047 nan 8.300 nan 0.000 0.550 170 F N 2.166 122.066 119.950 -0.083 0.000 2.518 170 F HA 0.230 4.760 4.527 0.005 0.000 0.359 170 F C 0.128 175.802 175.800 -0.211 0.000 1.118 170 F CA -0.033 57.712 58.000 -0.426 0.000 1.287 170 F CB 0.210 38.934 39.000 -0.460 0.000 1.132 170 F HN -0.229 nan 8.300 nan 0.000 0.587 171 I N 2.431 122.791 120.570 -0.350 0.000 2.404 171 I HA 0.155 4.328 4.170 0.005 0.000 0.293 171 I C -0.147 175.617 176.117 -0.587 0.000 0.992 171 I CA -0.882 60.207 61.300 -0.351 0.000 1.149 171 I CB 1.710 39.520 38.000 -0.316 0.000 1.315 171 I HN 0.554 nan 8.210 nan 0.000 0.446 172 Q N 4.666 123.897 119.800 -0.948 0.000 2.244 172 Q HA 0.194 4.537 4.340 0.005 0.000 0.278 172 Q C 0.950 176.625 176.000 -0.542 0.000 1.093 172 Q CA 0.994 56.130 55.803 -1.112 0.000 0.916 172 Q CB 0.417 28.347 28.738 -1.347 0.000 1.159 172 Q HN 1.004 nan 8.270 nan 0.000 0.384 173 G N 2.591 111.136 108.800 -0.425 0.000 2.141 173 G HA2 -0.325 3.638 3.960 0.005 0.000 0.242 173 G HA3 -0.325 3.638 3.960 0.005 0.000 0.242 173 G C 0.640 175.388 174.900 -0.253 0.000 0.982 173 G CA 0.580 45.526 45.100 -0.257 0.000 0.662 173 G HN 0.820 nan 8.290 nan 0.000 0.527 174 S N -0.168 115.286 115.700 -0.409 0.000 2.436 174 S HA 0.036 4.509 4.470 0.005 0.000 0.228 174 S C 1.513 175.934 174.600 -0.299 0.000 1.014 174 S CA 1.202 59.178 58.200 -0.373 0.000 0.950 174 S CB -0.134 62.599 63.200 -0.778 0.000 0.784 174 S HN 1.024 nan 8.310 nan 0.000 0.504 175 N N 0.654 119.097 118.700 -0.428 0.000 2.948 175 N HA -0.099 4.644 4.740 0.005 0.000 0.239 175 N C -0.423 174.736 175.510 -0.585 0.000 0.954 175 N CA 1.522 54.340 53.050 -0.386 0.000 0.941 175 N CB -1.778 36.604 38.487 -0.175 0.000 1.101 175 N HN 0.891 nan 8.380 nan 0.000 0.579 176 W N 0.016 120.995 121.300 -0.534 0.000 2.719 176 W HA 0.680 5.342 4.660 0.004 0.000 0.352 176 W C 0.234 176.607 176.519 -0.243 0.000 1.085 176 W CA -0.543 56.529 57.345 -0.455 0.000 1.187 176 W CB 0.507 29.758 29.460 -0.349 0.000 1.417 176 W HN -0.191 nan 8.180 nan 0.000 0.557 177 E N 1.037 121.374 120.200 0.229 0.000 2.641 177 E HA 0.340 4.693 4.350 0.005 0.000 0.224 177 E C 0.501 177.324 176.600 0.372 0.000 0.951 177 E CA 0.051 56.515 56.400 0.108 0.000 1.102 177 E CB 1.517 31.199 29.700 -0.030 0.000 1.091 177 E HN 0.646 nan 8.360 nan 0.000 0.507 178 G N 0.096 109.189 108.800 0.488 0.000 2.600 178 G HA2 0.622 4.585 3.960 0.005 0.000 0.293 178 G HA3 0.622 4.585 3.960 0.005 0.000 0.293 178 G C -1.798 173.204 174.900 0.169 0.000 1.408 178 G CA -0.689 44.600 45.100 0.316 0.000 0.782 178 G HN 0.051 nan 8.290 nan 0.000 0.482 179 I N -0.383 120.254 120.570 0.112 0.000 2.619 179 I HA 0.651 4.824 4.170 0.005 0.000 0.292 179 I C -1.680 174.548 176.117 0.185 0.000 1.100 179 I CA -1.186 60.142 61.300 0.048 0.000 1.043 179 I CB 2.134 40.220 38.000 0.143 0.000 1.239 179 I HN 0.464 nan 8.210 nan 0.000 0.420 180 L N 7.830 129.107 121.223 0.091 0.000 2.301 180 L HA 0.641 4.984 4.340 0.005 0.000 0.278 180 L C 0.030 176.915 176.870 0.024 0.000 1.022 180 L CA -0.057 54.828 54.840 0.074 0.000 0.854 180 L CB 0.986 42.941 42.059 -0.173 0.000 1.226 180 L HN 0.638 nan 8.230 nan 0.000 0.429 181 G N 5.138 114.012 108.800 0.124 0.000 2.360 181 G HA2 0.351 4.314 3.960 0.005 0.000 0.279 181 G HA3 0.351 4.314 3.960 0.005 0.000 0.279 181 G C 0.462 175.386 174.900 0.041 0.000 1.189 181 G CA -0.356 44.803 45.100 0.099 0.000 0.941 181 G HN 0.739 nan 8.290 nan 0.000 0.445 182 L N 1.977 123.183 121.223 -0.028 0.000 2.607 182 L HA 0.254 4.597 4.340 0.005 0.000 0.228 182 L C 1.901 178.778 176.870 0.012 0.000 1.123 182 L CA -0.127 54.653 54.840 -0.100 0.000 0.890 182 L CB -0.035 41.785 42.059 -0.399 0.000 1.103 182 L HN 0.595 nan 8.230 nan 0.000 0.468 183 A N -0.832 121.980 122.820 -0.014 0.000 2.336 183 A HA 0.393 4.716 4.320 0.005 0.000 0.278 183 A C -0.649 176.743 177.584 -0.321 0.000 1.371 183 A CA -0.113 51.744 52.037 -0.299 0.000 0.842 183 A CB 0.030 18.909 19.000 -0.201 0.000 1.363 183 A HN 0.086 nan 8.150 nan 0.000 0.517 184 Y N -1.917 118.280 120.300 -0.172 0.000 2.374 184 Y HA 0.432 4.986 4.550 0.005 0.000 0.322 184 Y C 1.637 177.523 175.900 -0.023 0.000 1.275 184 Y CA 0.221 58.284 58.100 -0.061 0.000 1.307 184 Y CB 0.996 39.422 38.460 -0.057 0.000 1.282 184 Y HN 0.649 nan 8.280 nan 0.000 0.509 185 A N 0.701 123.640 122.820 0.199 0.000 2.024 185 A HA -0.205 4.118 4.320 0.005 0.000 0.220 185 A C 1.800 179.437 177.584 0.089 0.000 1.164 185 A CA 1.798 53.905 52.037 0.117 0.000 0.643 185 A CB -0.621 18.444 19.000 0.107 0.000 0.806 185 A HN 0.927 nan 8.150 nan 0.000 0.451 186 E N -0.134 120.132 120.200 0.110 0.000 2.171 186 E HA -0.193 4.160 4.350 0.005 0.000 0.197 186 E C 1.571 178.216 176.600 0.074 0.000 0.997 186 E CA 1.616 58.069 56.400 0.087 0.000 0.810 186 E CB -0.351 29.414 29.700 0.110 0.000 0.738 186 E HN 0.927 nan 8.360 nan 0.000 0.467 187 I N -3.591 116.996 120.570 0.028 0.000 4.025 187 I HA 0.425 4.598 4.170 0.005 0.000 0.336 187 I C 0.503 176.584 176.117 -0.059 0.000 1.390 187 I CA -0.630 60.636 61.300 -0.055 0.000 1.099 187 I CB 0.299 38.117 38.000 -0.304 0.000 1.049 187 I HN -0.163 nan 8.210 nan 0.000 0.394 188 A N 2.181 124.997 122.820 -0.008 0.000 2.445 188 A HA 0.510 4.833 4.320 0.005 0.000 0.242 188 A C 0.157 177.736 177.584 -0.008 0.000 1.075 188 A CA -0.146 51.896 52.037 0.009 0.000 0.777 188 A CB 0.333 19.363 19.000 0.050 0.000 1.013 188 A HN 0.371 nan 8.150 nan 0.000 0.493 189 R N 1.806 122.292 120.500 -0.024 0.000 2.604 189 R HA 0.364 4.707 4.340 0.005 0.000 0.287 189 R C -2.263 174.045 176.300 0.013 0.000 0.970 189 R CA -2.129 53.947 56.100 -0.040 0.000 0.946 189 R CB 0.698 30.914 30.300 -0.140 0.000 1.127 189 R HN 0.416 nan 8.270 nan 0.000 0.473 190 P HA -0.084 nan 4.420 nan 0.000 0.221 190 P C -0.527 176.779 177.300 0.010 0.000 1.150 190 P CA 1.208 64.314 63.100 0.010 0.000 0.800 190 P CB 0.346 32.061 31.700 0.026 0.000 0.787 191 D N -3.336 117.076 120.400 0.020 0.000 2.779 191 D HA 0.048 4.691 4.640 0.005 0.000 0.331 191 D C -0.412 175.906 176.300 0.030 0.000 1.331 191 D CA -0.651 53.361 54.000 0.021 0.000 0.866 191 D CB -0.490 40.322 40.800 0.020 0.000 1.409 191 D HN -0.232 nan 8.370 nan 0.000 0.486 192 D N -1.092 119.327 120.400 0.030 0.000 2.378 192 D HA -0.054 4.589 4.640 0.005 0.000 0.227 192 D C 1.186 177.511 176.300 0.041 0.000 1.012 192 D CA 0.841 54.865 54.000 0.039 0.000 0.905 192 D CB -0.362 40.460 40.800 0.037 0.000 0.895 192 D HN 0.279 nan 8.370 nan 0.000 0.532 193 S N -0.659 115.062 115.700 0.036 0.000 2.527 193 S HA 0.006 4.479 4.470 0.005 0.000 0.222 193 S C 0.805 175.432 174.600 0.045 0.000 0.985 193 S CA -0.580 57.642 58.200 0.036 0.000 0.921 193 S CB -0.435 62.782 63.200 0.029 0.000 0.772 193 S HN 0.221 nan 8.310 nan 0.000 0.529 194 L N 3.315 124.570 121.223 0.054 0.000 2.385 194 L HA 0.368 4.711 4.340 0.005 0.000 0.285 194 L C 0.192 177.110 176.870 0.079 0.000 1.125 194 L CA -0.175 54.707 54.840 0.070 0.000 0.890 194 L CB 0.039 42.146 42.059 0.081 0.000 1.251 194 L HN 0.273 nan 8.230 nan 0.000 0.445 195 E N 6.380 126.623 120.200 0.072 0.000 2.415 195 E HA 0.091 4.444 4.350 0.005 0.000 0.260 195 E C -2.141 174.515 176.600 0.094 0.000 1.016 195 E CA -1.406 55.036 56.400 0.069 0.000 0.924 195 E CB 0.586 30.311 29.700 0.043 0.000 0.961 195 E HN 0.421 nan 8.360 nan 0.000 0.459 196 P HA -0.034 nan 4.420 nan 0.000 0.272 196 P C -0.039 177.335 177.300 0.123 0.000 1.230 196 P CA -0.175 63.006 63.100 0.136 0.000 0.788 196 P CB 0.380 32.151 31.700 0.118 0.000 0.949 197 F N 1.608 121.572 119.950 0.023 0.000 2.091 197 F HA -0.221 4.308 4.527 0.003 0.000 0.299 197 F C 1.929 177.692 175.800 -0.062 0.000 1.103 197 F CA 1.544 59.502 58.000 -0.071 0.000 1.228 197 F CB -0.669 38.180 39.000 -0.251 0.000 0.984 197 F HN 0.205 nan 8.300 nan 0.000 0.477 198 F N 1.236 121.076 119.950 -0.183 0.000 2.234 198 F HA -0.100 4.431 4.527 0.007 0.000 0.299 198 F C 1.915 177.579 175.800 -0.226 0.000 1.087 198 F CA 1.917 59.760 58.000 -0.261 0.000 1.340 198 F CB -0.626 38.319 39.000 -0.092 0.000 1.031 198 F HN -0.003 nan 8.300 nan 0.000 0.500 199 D N -0.927 119.461 120.400 -0.020 0.000 2.117 199 D HA -0.166 4.477 4.640 0.005 0.000 0.197 199 D C 2.362 178.553 176.300 -0.181 0.000 0.987 199 D CA 1.645 55.622 54.000 -0.039 0.000 0.829 199 D CB -0.172 40.655 40.800 0.045 0.000 0.961 199 D HN 0.142 nan 8.370 nan 0.000 0.460 200 S N 0.204 115.753 115.700 -0.252 0.000 2.368 200 S HA -0.118 4.355 4.470 0.005 0.000 0.225 200 S C 1.776 176.130 174.600 -0.410 0.000 1.030 200 S CA 0.345 58.377 58.200 -0.280 0.000 0.999 200 S CB -0.262 62.784 63.200 -0.256 0.000 0.844 200 S HN 0.177 nan 8.310 nan 0.000 0.459 201 L N 1.963 122.775 121.223 -0.685 0.000 2.012 201 L HA -0.062 4.281 4.340 0.005 0.000 0.210 201 L C 2.182 178.756 176.870 -0.494 0.000 1.073 201 L CA 1.669 56.087 54.840 -0.702 0.000 0.748 201 L CB -0.708 40.738 42.059 -1.021 0.000 0.891 201 L HN 0.134 nan 8.230 nan 0.000 0.431 202 V N -0.415 119.200 119.914 -0.497 0.000 2.358 202 V HA -0.272 3.851 4.120 0.005 0.000 0.246 202 V C 2.574 178.557 176.094 -0.185 0.000 1.047 202 V CA 1.983 64.102 62.300 -0.301 0.000 1.035 202 V CB -0.658 31.046 31.823 -0.198 0.000 0.658 202 V HN 0.451 nan 8.190 nan 0.000 0.452 203 K N -0.380 119.917 120.400 -0.171 0.000 2.097 203 K HA -0.174 4.149 4.320 0.005 0.000 0.205 203 K C 2.186 178.701 176.600 -0.142 0.000 1.050 203 K CA 1.463 57.678 56.287 -0.119 0.000 0.938 203 K CB -0.116 32.328 32.500 -0.094 0.000 0.718 203 K HN 0.534 nan 8.250 nan 0.000 0.442 204 Q N -0.133 119.559 119.800 -0.181 0.000 2.376 204 Q HA -0.005 4.338 4.340 0.005 0.000 0.206 204 Q C 0.735 176.604 176.000 -0.219 0.000 0.921 204 Q CA 0.718 56.415 55.803 -0.176 0.000 0.911 204 Q CB 0.812 29.455 28.738 -0.159 0.000 1.032 204 Q HN 0.314 nan 8.270 nan 0.000 0.510 205 T N -3.679 110.732 114.554 -0.238 0.000 2.905 205 T HA 0.268 4.622 4.350 0.005 0.000 0.283 205 T C 0.050 174.601 174.700 -0.250 0.000 1.031 205 T CA -0.728 61.219 62.100 -0.254 0.000 1.002 205 T CB 0.970 69.733 68.868 -0.174 0.000 1.200 205 T HN 0.083 nan 8.240 nan 0.000 0.560 206 H N -0.899 118.137 119.070 -0.056 0.000 2.538 206 H HA 0.421 4.980 4.556 0.004 0.000 0.286 206 H C 0.141 175.449 175.328 -0.034 0.000 1.035 206 H CA -0.481 55.544 56.048 -0.038 0.000 1.169 206 H CB -0.032 29.718 29.762 -0.020 0.000 1.417 206 H HN 0.222 nan 8.280 nan 0.000 0.567 207 V N 2.923 122.849 119.914 0.019 0.000 2.585 207 V HA 0.032 4.155 4.120 0.005 0.000 0.296 207 V C -1.748 174.365 176.094 0.032 0.000 1.035 207 V CA -1.594 60.711 62.300 0.008 0.000 1.084 207 V CB 0.699 32.474 31.823 -0.079 0.000 0.953 207 V HN 0.217 nan 8.190 nan 0.000 0.483 208 P HA 0.042 nan 4.420 nan 0.000 0.267 208 P C -0.106 177.302 177.300 0.179 0.000 1.200 208 P CA -0.185 62.981 63.100 0.110 0.000 0.772 208 P CB 0.288 32.052 31.700 0.108 0.000 0.855 209 N N 2.731 121.548 118.700 0.196 0.000 3.178 209 N HA 0.202 4.945 4.740 0.005 0.000 0.300 209 N C -0.965 174.754 175.510 0.347 0.000 1.242 209 N CA 0.177 53.423 53.050 0.326 0.000 1.192 209 N CB -1.165 37.467 38.487 0.243 0.000 1.463 209 N HN 0.348 nan 8.380 nan 0.000 0.539 210 L N 1.369 122.839 121.223 0.411 0.000 2.591 210 L HA 0.602 4.945 4.340 0.005 0.000 0.257 210 L C -1.787 175.252 176.870 0.281 0.000 0.935 210 L CA -0.912 54.046 54.840 0.196 0.000 0.873 210 L CB 1.044 43.164 42.059 0.101 0.000 1.397 210 L HN 0.115 nan 8.230 nan 0.000 0.414 211 F N 1.307 121.220 119.950 -0.062 0.000 2.643 211 F HA 0.931 5.461 4.527 0.005 0.000 0.314 211 F C -0.914 174.841 175.800 -0.075 0.000 1.096 211 F CA -0.468 57.492 58.000 -0.066 0.000 0.953 211 F CB 1.670 40.545 39.000 -0.208 0.000 1.345 211 F HN 0.503 nan 8.300 nan 0.000 0.468 212 S N 1.369 117.102 115.700 0.056 0.000 2.570 212 S HA 0.860 5.333 4.470 0.005 0.000 0.286 212 S C -1.579 172.993 174.600 -0.047 0.000 1.099 212 S CA -0.838 57.250 58.200 -0.188 0.000 0.913 212 S CB 1.902 64.825 63.200 -0.461 0.000 1.085 212 S HN 0.865 nan 8.310 nan 0.000 0.480 213 L N 1.691 122.825 121.223 -0.148 0.000 2.385 213 L HA 0.561 4.904 4.340 0.005 0.000 0.273 213 L C -0.472 176.347 176.870 -0.084 0.000 0.990 213 L CA -0.387 54.422 54.840 -0.052 0.000 0.821 213 L CB 2.107 44.174 42.059 0.013 0.000 1.279 213 L HN 0.789 nan 8.230 nan 0.000 0.412 214 Q N 5.071 124.883 119.800 0.019 0.000 2.456 214 Q HA 0.456 4.799 4.340 0.005 0.000 0.252 214 Q C -1.637 174.320 176.000 -0.072 0.000 1.042 214 Q CA -0.524 55.331 55.803 0.086 0.000 0.766 214 Q CB 1.093 29.972 28.738 0.235 0.000 1.196 214 Q HN 0.623 nan 8.270 nan 0.000 0.504 215 L N 3.013 124.130 121.223 -0.175 0.000 2.292 215 L HA 0.511 4.854 4.340 0.005 0.000 0.284 215 L C -0.428 176.341 176.870 -0.168 0.000 1.065 215 L CA -0.746 53.831 54.840 -0.437 0.000 0.806 215 L CB 1.212 42.862 42.059 -0.683 0.000 1.175 215 L HN 0.617 nan 8.230 nan 0.000 0.431 216 c N 2.203 120.770 118.600 -0.055 0.000 2.456 216 c HA 0.725 5.298 4.570 0.005 0.000 0.325 216 c C 1.005 175.189 174.090 0.156 0.000 1.217 216 c CA -0.682 55.679 56.329 0.054 0.000 1.687 216 c CB 1.230 43.767 42.510 0.046 0.000 2.270 216 c HN 0.957 nan 8.230 nan 0.000 0.499 231 V N -0.483 119.405 119.914 -0.044 0.000 3.158 231 V HA 1.111 5.234 4.120 0.005 0.000 0.311 231 V C 0.297 176.405 176.094 0.024 0.000 1.181 231 V CA -0.018 62.279 62.300 -0.005 0.000 1.054 231 V CB 1.247 33.053 31.823 -0.029 0.000 1.085 231 V HN 1.744 nan 8.190 nan 0.000 0.446 232 G N -1.615 107.262 108.800 0.130 0.000 2.827 232 G HA2 0.979 4.942 3.960 0.005 0.000 0.296 232 G HA3 0.979 4.942 3.960 0.005 0.000 0.296 232 G C -0.351 174.635 174.900 0.143 0.000 1.362 232 G CA -0.146 45.019 45.100 0.108 0.000 0.809 232 G HN 2.010 nan 8.290 nan 0.000 0.522 233 G N -1.688 107.139 108.800 0.045 0.000 2.323 233 G HA2 0.558 4.521 3.960 0.005 0.000 0.291 233 G HA3 0.558 4.521 3.960 0.005 0.000 0.291 233 G C -1.392 173.503 174.900 -0.008 0.000 1.278 233 G CA 0.256 45.349 45.100 -0.011 0.000 0.860 233 G HN 1.324 nan 8.290 nan 0.000 0.504 234 S N -0.304 115.396 115.700 -0.000 0.000 2.547 234 S HA 0.675 5.148 4.470 0.005 0.000 0.281 234 S C -0.535 174.090 174.600 0.041 0.000 1.118 234 S CA -0.491 57.730 58.200 0.035 0.000 0.947 234 S CB 1.710 64.956 63.200 0.076 0.000 1.053 234 S HN 0.796 nan 8.310 nan 0.000 0.482 235 M N 4.631 124.256 119.600 0.043 0.000 2.167 235 M HA 0.520 5.003 4.480 0.005 0.000 0.333 235 M C -1.774 174.590 176.300 0.106 0.000 1.030 235 M CA -0.665 54.670 55.300 0.060 0.000 0.963 235 M CB 0.323 32.928 32.600 0.007 0.000 1.589 235 M HN 0.456 nan 8.290 nan 0.000 0.431 236 I N 7.042 127.702 120.570 0.151 0.000 2.330 236 I HA 0.370 4.543 4.170 0.005 0.000 0.289 236 I C -0.282 175.959 176.117 0.206 0.000 1.001 236 I CA -0.494 60.907 61.300 0.169 0.000 1.193 236 I CB 0.775 38.893 38.000 0.197 0.000 1.345 236 I HN 0.746 nan 8.210 nan 0.000 0.461 237 I N 4.914 125.606 120.570 0.204 0.000 2.353 237 I HA 0.455 4.628 4.170 0.005 0.000 0.293 237 I C 1.154 177.410 176.117 0.231 0.000 0.992 237 I CA -0.010 61.459 61.300 0.281 0.000 1.268 237 I CB 1.595 39.752 38.000 0.263 0.000 1.387 237 I HN 0.868 nan 8.210 nan 0.000 0.478 238 G N 3.988 112.957 108.800 0.282 0.000 2.175 238 G HA2 -0.106 3.857 3.960 0.005 0.000 0.244 238 G HA3 -0.106 3.857 3.960 0.005 0.000 0.244 238 G C 0.225 175.216 174.900 0.151 0.000 0.982 238 G CA -0.189 45.031 45.100 0.201 0.000 0.641 238 G HN 1.192 nan 8.290 nan 0.000 0.527 239 G N -1.252 107.637 108.800 0.148 0.000 2.488 239 G HA2 0.600 4.563 3.960 0.005 0.000 0.301 239 G HA3 0.600 4.563 3.960 0.005 0.000 0.301 239 G C -1.454 173.512 174.900 0.110 0.000 1.339 239 G CA -0.480 44.686 45.100 0.111 0.000 0.803 239 G HN 0.737 nan 8.290 nan 0.000 0.482 240 I N 0.944 121.560 120.570 0.077 0.000 2.378 240 I HA 0.312 4.485 4.170 0.005 0.000 0.291 240 I C -1.147 174.953 176.117 -0.029 0.000 0.992 240 I CA -0.651 60.700 61.300 0.086 0.000 1.154 240 I CB 2.108 40.115 38.000 0.011 0.000 1.315 240 I HN 0.324 nan 8.210 nan 0.000 0.448 241 D N 5.445 125.869 120.400 0.041 0.000 2.412 241 D HA 0.163 4.806 4.640 0.005 0.000 0.224 241 D C 0.990 177.170 176.300 -0.200 0.000 1.093 241 D CA -0.158 53.804 54.000 -0.063 0.000 0.850 241 D CB 0.694 41.499 40.800 0.008 0.000 1.046 241 D HN 0.451 nan 8.370 nan 0.000 0.507 242 H N 1.654 120.683 119.070 -0.070 0.000 2.521 242 H HA -0.085 4.474 4.556 0.005 0.000 0.286 242 H C 1.769 176.851 175.328 -0.410 0.000 1.034 242 H CA 1.107 56.975 56.048 -0.301 0.000 1.278 242 H CB 0.260 29.872 29.762 -0.250 0.000 1.386 242 H HN 0.412 nan 8.280 nan 0.000 0.567 243 S N 0.458 116.075 115.700 -0.138 0.000 2.555 243 S HA 0.002 4.475 4.470 0.005 0.000 0.230 243 S C 1.789 176.290 174.600 -0.165 0.000 0.978 243 S CA 0.268 58.386 58.200 -0.137 0.000 0.934 243 S CB -0.388 62.770 63.200 -0.070 0.000 0.766 243 S HN 0.300 nan 8.310 nan 0.000 0.533 244 L N 0.187 121.264 121.223 -0.243 0.000 2.607 244 L HA 0.382 4.725 4.340 0.005 0.000 0.228 244 L C 0.219 176.984 176.870 -0.176 0.000 1.123 244 L CA -0.352 54.347 54.840 -0.235 0.000 0.890 244 L CB -0.168 41.678 42.059 -0.356 0.000 1.103 244 L HN 0.572 nan 8.230 nan 0.000 0.468 245 Y N -2.125 117.983 120.300 -0.320 0.000 2.625 245 Y HA 0.690 5.242 4.550 0.005 0.000 0.338 245 Y C -0.423 175.420 175.900 -0.094 0.000 1.123 245 Y CA -1.407 56.589 58.100 -0.174 0.000 1.046 245 Y CB 1.003 39.367 38.460 -0.160 0.000 1.299 245 Y HN -0.082 nan 8.280 nan 0.000 0.464 246 T N -0.851 113.736 114.554 0.057 0.000 2.930 246 T HA 0.804 5.157 4.350 0.005 0.000 0.290 246 T C 0.392 175.165 174.700 0.121 0.000 1.052 246 T CA -0.289 61.788 62.100 -0.038 0.000 1.017 246 T CB 1.095 69.912 68.868 -0.086 0.000 1.137 246 T HN 2.300 nan 8.240 nan 0.000 0.511 247 G N 1.341 110.176 108.800 0.058 0.000 2.598 247 G HA2 -0.076 3.887 3.960 0.005 0.000 0.244 247 G HA3 -0.076 3.887 3.960 0.005 0.000 0.244 247 G C -0.195 174.817 174.900 0.186 0.000 1.302 247 G CA -0.269 44.895 45.100 0.107 0.000 0.903 247 G HN 1.231 nan 8.290 nan 0.000 0.575 248 S N -0.515 115.273 115.700 0.147 0.000 2.585 248 S HA 0.625 5.098 4.470 0.005 0.000 0.277 248 S C 0.483 175.058 174.600 -0.041 0.000 1.241 248 S CA -0.544 57.671 58.200 0.024 0.000 1.041 248 S CB 1.377 64.482 63.200 -0.157 0.000 0.987 248 S HN 0.624 nan 8.310 nan 0.000 0.512 249 L N 2.408 123.505 121.223 -0.210 0.000 2.290 249 L HA 0.342 4.685 4.340 0.005 0.000 0.284 249 L C -1.067 175.406 176.870 -0.662 0.000 1.078 249 L CA -0.250 54.330 54.840 -0.434 0.000 0.815 249 L CB 0.478 42.227 42.059 -0.515 0.000 1.162 249 L HN 0.659 nan 8.230 nan 0.000 0.435 250 W N 2.975 123.863 121.300 -0.686 0.000 2.520 250 W HA 0.443 5.106 4.660 0.005 0.000 0.323 250 W C -0.676 175.245 176.519 -0.998 0.000 1.062 250 W CA -0.221 56.568 57.345 -0.926 0.000 1.215 250 W CB 1.067 29.591 29.460 -1.560 0.000 1.340 250 W HN 0.222 nan 8.180 nan 0.000 0.516 251 Y N 1.463 121.631 120.300 -0.219 0.000 2.377 251 Y HA 0.505 5.058 4.550 0.005 0.000 0.339 251 Y C 0.496 176.605 175.900 0.348 0.000 1.011 251 Y CA -0.787 57.336 58.100 0.038 0.000 1.093 251 Y CB 2.236 40.688 38.460 -0.014 0.000 1.201 251 Y HN 0.156 nan 8.280 nan 0.000 0.455 252 T N 4.992 119.888 114.554 0.570 0.000 2.856 252 T HA 0.494 4.847 4.350 0.005 0.000 0.283 252 T C -2.905 171.979 174.700 0.307 0.000 1.008 252 T CA -2.699 59.686 62.100 0.475 0.000 0.997 252 T CB 1.086 70.202 68.868 0.413 0.000 0.992 252 T HN 0.222 nan 8.240 nan 0.000 0.454 253 P HA 0.274 nan 4.420 nan 0.000 0.271 253 P C -0.437 176.974 177.300 0.183 0.000 1.216 253 P CA -0.196 63.011 63.100 0.179 0.000 0.771 253 P CB 0.230 32.016 31.700 0.144 0.000 0.864 254 I N 3.739 124.419 120.570 0.183 0.000 2.421 254 I HA 0.099 4.272 4.170 0.005 0.000 0.291 254 I C 1.916 178.130 176.117 0.162 0.000 1.089 254 I CA 0.117 61.544 61.300 0.211 0.000 1.354 254 I CB 0.484 38.637 38.000 0.255 0.000 1.413 254 I HN 0.420 nan 8.210 nan 0.000 0.513 255 R N 6.218 126.826 120.500 0.180 0.000 2.090 255 R HA 0.080 4.423 4.340 0.005 0.000 0.228 255 R C 0.737 177.104 176.300 0.112 0.000 1.110 255 R CA 1.077 57.264 56.100 0.144 0.000 0.973 255 R CB 0.285 30.685 30.300 0.167 0.000 0.869 255 R HN 0.638 nan 8.270 nan 0.000 0.440 256 R N 0.093 120.691 120.500 0.163 0.000 2.566 256 R HA 0.120 4.463 4.340 0.005 0.000 0.271 256 R C -1.532 174.856 176.300 0.147 0.000 1.071 256 R CA -0.514 55.636 56.100 0.083 0.000 0.915 256 R CB 1.586 31.877 30.300 -0.016 0.000 1.228 256 R HN 0.130 nan 8.270 nan 0.000 0.449 257 E N 5.066 125.189 120.200 -0.129 0.000 1.856 257 E HA 0.085 4.438 4.350 0.005 0.000 0.263 257 E C -0.174 176.334 176.600 -0.154 0.000 1.137 257 E CA -0.063 56.001 56.400 -0.561 0.000 1.007 257 E CB 0.266 29.313 29.700 -1.088 0.000 1.117 257 E HN 0.490 nan 8.360 nan 0.000 0.438 258 W N 1.546 122.771 121.300 -0.126 0.000 4.559 258 W HA 0.189 4.851 4.660 0.005 0.000 0.172 258 W C -0.142 176.337 176.519 -0.067 0.000 3.305 258 W CA -0.300 57.013 57.345 -0.053 0.000 1.529 258 W CB -0.720 28.698 29.460 -0.070 0.000 1.951 258 W HN 0.038 nan 8.180 nan 0.000 0.514 259 Y N 0.865 120.913 120.300 -0.419 0.000 2.258 259 Y HA 0.176 4.730 4.550 0.005 0.000 0.345 259 Y C 0.075 175.899 175.900 -0.127 0.000 1.303 259 Y CA -0.045 57.830 58.100 -0.375 0.000 1.537 259 Y CB -0.113 37.973 38.460 -0.623 0.000 1.383 259 Y HN -0.139 nan 8.280 nan 0.000 0.606 260 Y N 0.896 121.394 120.300 0.329 0.000 2.568 260 Y HA 0.084 4.636 4.550 0.005 0.000 0.338 260 Y C 0.456 176.510 175.900 0.257 0.000 1.245 260 Y CA -0.244 58.068 58.100 0.355 0.000 1.667 260 Y CB -0.376 38.315 38.460 0.385 0.000 1.568 260 Y HN 0.420 nan 8.280 nan 0.000 0.471 261 E N 3.062 123.470 120.200 0.348 0.000 2.259 261 E HA 0.451 4.804 4.350 0.005 0.000 0.281 261 E C -0.720 176.041 176.600 0.268 0.000 1.027 261 E CA -0.559 56.019 56.400 0.297 0.000 0.838 261 E CB 0.812 30.781 29.700 0.448 0.000 1.066 261 E HN 0.431 nan 8.360 nan 0.000 0.401 262 V N 1.701 121.740 119.914 0.208 0.000 3.164 262 V HA 0.615 4.738 4.120 0.005 0.000 0.313 262 V C -0.728 175.446 176.094 0.133 0.000 1.188 262 V CA -1.038 61.365 62.300 0.172 0.000 1.058 262 V CB 1.839 33.758 31.823 0.159 0.000 1.110 262 V HN 0.529 nan 8.190 nan 0.000 0.453 263 I N 1.787 122.417 120.570 0.100 0.000 2.418 263 I HA 0.509 4.682 4.170 0.005 0.000 0.287 263 I C -0.455 175.680 176.117 0.030 0.000 1.008 263 I CA -0.559 60.792 61.300 0.086 0.000 1.104 263 I CB 1.504 39.562 38.000 0.097 0.000 1.264 263 I HN 0.594 nan 8.210 nan 0.000 0.438 264 I N 6.475 127.071 120.570 0.043 0.000 2.342 264 I HA 0.159 4.333 4.170 0.005 0.000 0.291 264 I C 1.234 177.399 176.117 0.081 0.000 1.010 264 I CA -0.259 61.036 61.300 -0.008 0.000 1.308 264 I CB 1.648 39.627 38.000 -0.036 0.000 1.400 264 I HN 0.492 nan 8.210 nan 0.000 0.488 265 V N 2.833 122.762 119.914 0.025 0.000 3.661 265 V HA 0.389 4.512 4.120 0.005 0.000 0.271 265 V C 0.588 176.719 176.094 0.062 0.000 1.315 265 V CA 0.141 62.485 62.300 0.073 0.000 1.072 265 V CB -0.103 31.734 31.823 0.023 0.000 0.830 265 V HN 0.860 nan 8.190 nan 0.000 0.443 266 R N -0.378 120.068 120.500 -0.089 0.000 2.604 266 R HA 0.658 5.001 4.340 0.005 0.000 0.261 266 R C -2.432 173.643 176.300 -0.376 0.000 1.080 266 R CA -0.388 55.566 56.100 -0.243 0.000 0.917 266 R CB 2.613 32.566 30.300 -0.578 0.000 1.252 266 R HN 0.065 nan 8.270 nan 0.000 0.456 267 V N 2.981 122.607 119.914 -0.479 0.000 2.531 267 V HA 0.452 4.575 4.120 0.005 0.000 0.301 267 V C -0.718 175.286 176.094 -0.150 0.000 1.034 267 V CA -0.737 61.349 62.300 -0.357 0.000 0.865 267 V CB 1.868 33.342 31.823 -0.582 0.000 0.995 267 V HN 0.771 nan 8.190 nan 0.000 0.424 268 E N 4.456 124.631 120.200 -0.042 0.000 2.212 268 E HA 0.701 5.054 4.350 0.005 0.000 0.268 268 E C -1.308 175.289 176.600 -0.005 0.000 0.902 268 E CA -0.693 55.700 56.400 -0.012 0.000 0.779 268 E CB 3.005 32.731 29.700 0.044 0.000 1.172 268 E HN 0.531 nan 8.360 nan 0.000 0.409 269 I N 2.613 123.184 120.570 0.002 0.000 2.466 269 I HA 0.195 4.368 4.170 0.005 0.000 0.289 269 I C -0.023 176.119 176.117 0.041 0.000 1.026 269 I CA -0.684 60.630 61.300 0.023 0.000 1.078 269 I CB 1.573 39.578 38.000 0.008 0.000 1.249 269 I HN 0.576 nan 8.210 nan 0.000 0.429 270 N N 4.547 123.290 118.700 0.071 0.000 2.725 270 N HA -0.204 4.539 4.740 0.005 0.000 0.249 270 N C 0.799 176.337 175.510 0.046 0.000 1.103 270 N CA 1.439 54.531 53.050 0.069 0.000 0.707 270 N CB -0.722 37.802 38.487 0.062 0.000 1.043 270 N HN 1.158 nan 8.380 nan 0.000 0.553 271 G N -2.195 106.631 108.800 0.043 0.000 2.179 271 G HA2 -0.316 3.647 3.960 0.005 0.000 0.260 271 G HA3 -0.316 3.647 3.960 0.005 0.000 0.260 271 G C -0.396 174.514 174.900 0.016 0.000 0.977 271 G CA 0.613 45.733 45.100 0.034 0.000 0.641 271 G HN 0.523 nan 8.290 nan 0.000 0.533 272 Q N 0.789 120.595 119.800 0.010 0.000 2.325 272 Q HA 0.398 4.741 4.340 0.005 0.000 0.262 272 Q C -0.463 175.527 176.000 -0.017 0.000 0.968 272 Q CA -0.681 55.119 55.803 -0.005 0.000 0.877 272 Q CB 1.750 30.487 28.738 -0.002 0.000 1.253 272 Q HN 0.397 nan 8.270 nan 0.000 0.448 273 D N 2.109 122.488 120.400 -0.034 0.000 2.488 273 D HA -0.052 4.591 4.640 0.005 0.000 0.238 273 D C 0.846 177.140 176.300 -0.011 0.000 1.138 273 D CA 0.262 54.234 54.000 -0.047 0.000 0.873 273 D CB 0.847 41.607 40.800 -0.067 0.000 1.183 273 D HN 0.503 nan 8.370 nan 0.000 0.458 274 L N 2.989 124.222 121.223 0.018 0.000 2.376 274 L HA -0.019 4.324 4.340 0.005 0.000 0.219 274 L C 1.028 177.936 176.870 0.064 0.000 1.133 274 L CA 0.315 55.190 54.840 0.057 0.000 0.816 274 L CB -0.432 41.701 42.059 0.124 0.000 0.933 274 L HN 0.623 nan 8.230 nan 0.000 0.449 275 K N 0.726 121.162 120.400 0.061 0.000 3.244 275 K HA -0.174 4.149 4.320 0.005 0.000 0.270 275 K C -0.372 176.230 176.600 0.003 0.000 1.016 275 K CA 0.590 56.890 56.287 0.021 0.000 0.754 275 K CB -1.312 31.186 32.500 -0.003 0.000 1.326 275 K HN 0.316 nan 8.250 nan 0.000 0.465 276 M N 0.243 119.842 119.600 -0.001 0.000 2.644 276 M HA 0.204 4.687 4.480 0.005 0.000 0.316 276 M C 0.310 176.486 176.300 -0.206 0.000 1.200 276 M CA -0.930 54.286 55.300 -0.140 0.000 0.944 276 M CB 1.208 33.643 32.600 -0.275 0.000 1.691 276 M HN 0.041 nan 8.290 nan 0.000 0.471 277 D N 1.335 121.622 120.400 -0.188 0.000 2.531 277 D HA -0.031 4.612 4.640 0.005 0.000 0.239 277 D C 1.060 177.186 176.300 -0.291 0.000 1.144 277 D CA -0.005 53.895 54.000 -0.167 0.000 0.869 277 D CB 1.010 41.740 40.800 -0.117 0.000 1.160 277 D HN 0.869 nan 8.370 nan 0.000 0.484 278 c N 3.684 122.174 118.600 -0.183 0.000 2.437 278 c HA 0.022 4.595 4.570 0.005 0.000 0.283 278 c C 2.057 176.091 174.090 -0.095 0.000 1.424 278 c CA -0.134 56.104 56.329 -0.152 0.000 1.782 278 c CB -0.655 41.904 42.510 0.082 0.000 1.833 278 c HN 0.603 nan 8.230 nan 0.000 0.532 279 K N 1.010 121.380 120.400 -0.050 0.000 2.209 279 K HA -0.094 4.229 4.320 0.005 0.000 0.204 279 K C 2.106 178.770 176.600 0.107 0.000 1.048 279 K CA 1.366 57.700 56.287 0.079 0.000 0.940 279 K CB -0.152 32.396 32.500 0.079 0.000 0.729 279 K HN 0.568 nan 8.250 nan 0.000 0.451 280 E N 0.184 120.322 120.200 -0.104 0.000 2.153 280 E HA -0.180 4.173 4.350 0.005 0.000 0.194 280 E C 1.725 178.316 176.600 -0.015 0.000 0.988 280 E CA 1.290 57.629 56.400 -0.101 0.000 0.811 280 E CB -0.186 29.354 29.700 -0.266 0.000 0.746 280 E HN 0.557 nan 8.360 nan 0.000 0.466 281 Y N 0.632 120.986 120.300 0.090 0.000 2.439 281 Y HA -0.010 4.543 4.550 0.005 0.000 0.292 281 Y C 1.433 177.369 175.900 0.061 0.000 1.130 281 Y CA 0.296 58.431 58.100 0.059 0.000 1.254 281 Y CB 0.221 38.697 38.460 0.028 0.000 1.000 281 Y HN 0.009 nan 8.280 nan 0.000 0.554 282 N N -0.876 117.954 118.700 0.217 0.000 2.282 282 N HA -0.007 4.736 4.740 0.005 0.000 0.240 282 N C -1.020 174.563 175.510 0.121 0.000 1.182 282 N CA -0.151 53.001 53.050 0.168 0.000 0.874 282 N CB 0.162 38.767 38.487 0.198 0.000 1.126 282 N HN 0.317 nan 8.380 nan 0.000 0.516 283 Y N 3.017 123.249 120.300 -0.114 0.000 2.452 283 Y HA 0.071 4.625 4.550 0.005 0.000 0.348 283 Y C 0.831 176.549 175.900 -0.303 0.000 0.985 283 Y CA -0.284 57.518 58.100 -0.495 0.000 1.214 283 Y CB 0.587 38.732 38.460 -0.524 0.000 1.136 283 Y HN 0.029 nan 8.280 nan 0.000 0.523 284 D N 4.345 124.320 120.400 -0.708 0.000 2.407 284 D HA 0.060 4.703 4.640 0.005 0.000 0.208 284 D C -0.517 175.772 176.300 -0.019 0.000 1.083 284 D CA 0.040 53.791 54.000 -0.415 0.000 0.844 284 D CB 0.330 40.944 40.800 -0.309 0.000 0.967 284 D HN 0.640 nan 8.370 nan 0.000 0.506 285 K N -1.259 119.116 120.400 -0.042 0.000 2.555 285 K HA 0.619 4.942 4.320 0.005 0.000 0.279 285 K C -1.468 175.130 176.600 -0.002 0.000 0.986 285 K CA -0.828 55.505 56.287 0.075 0.000 0.880 285 K CB 1.719 34.299 32.500 0.133 0.000 1.474 285 K HN -0.197 nan 8.250 nan 0.000 0.433 286 S N 1.181 116.909 115.700 0.048 0.000 2.532 286 S HA 0.660 5.133 4.470 0.005 0.000 0.299 286 S C -0.560 174.057 174.600 0.027 0.000 1.105 286 S CA -0.858 57.354 58.200 0.020 0.000 1.018 286 S CB 0.610 63.845 63.200 0.057 0.000 1.021 286 S HN 0.609 nan 8.310 nan 0.000 0.483 287 I N -0.809 119.755 120.570 -0.010 0.000 2.969 287 I HA 0.788 4.961 4.170 0.005 0.000 0.307 287 I C -1.370 174.809 176.117 0.103 0.000 1.149 287 I CA -1.276 60.050 61.300 0.042 0.000 1.008 287 I CB 1.897 39.843 38.000 -0.089 0.000 1.232 287 I HN 0.264 nan 8.210 nan 0.000 0.435 288 V N 2.680 122.721 119.914 0.212 0.000 2.347 288 V HA 0.426 4.549 4.120 0.005 0.000 0.280 288 V C -0.947 175.311 176.094 0.273 0.000 1.021 288 V CA 0.062 62.503 62.300 0.235 0.000 0.847 288 V CB 0.947 32.911 31.823 0.236 0.000 0.990 288 V HN 0.748 nan 8.190 nan 0.000 0.444 289 D N 2.917 123.430 120.400 0.189 0.000 2.358 289 D HA 0.206 4.849 4.640 0.005 0.000 0.253 289 D C 1.055 177.421 176.300 0.111 0.000 1.288 289 D CA -0.072 54.016 54.000 0.148 0.000 0.950 289 D CB 1.869 42.723 40.800 0.089 0.000 1.197 289 D HN 0.476 nan 8.370 nan 0.000 0.550 290 S N 1.197 116.951 115.700 0.090 0.000 2.474 290 S HA 0.001 4.474 4.470 0.005 0.000 0.235 290 S C 1.789 176.421 174.600 0.053 0.000 0.997 290 S CA 0.726 58.963 58.200 0.063 0.000 0.949 290 S CB 0.124 63.324 63.200 -0.000 0.000 0.766 290 S HN 0.389 nan 8.310 nan 0.000 0.517 291 G N 0.351 109.165 108.800 0.023 0.000 2.939 291 G HA2 0.243 4.206 3.960 0.005 0.000 0.210 291 G HA3 0.243 4.206 3.960 0.005 0.000 0.210 291 G C 0.245 175.138 174.900 -0.012 0.000 1.160 291 G CA 0.055 45.139 45.100 -0.026 0.000 0.770 291 G HN 0.481 nan 8.290 nan 0.000 0.543 292 T N 0.389 114.958 114.554 0.025 0.000 2.829 292 T HA 0.380 4.733 4.350 0.005 0.000 0.282 292 T C 1.353 176.080 174.700 0.045 0.000 0.990 292 T CA -0.321 61.794 62.100 0.025 0.000 1.028 292 T CB 1.925 70.804 68.868 0.018 0.000 0.951 292 T HN -0.036 nan 8.240 nan 0.000 0.460 293 T N 3.085 117.662 114.554 0.039 0.000 2.732 293 T HA -0.012 4.341 4.350 0.005 0.000 0.261 293 T C 1.066 175.796 174.700 0.049 0.000 1.040 293 T CA 0.914 63.045 62.100 0.053 0.000 1.145 293 T CB -0.078 68.814 68.868 0.040 0.000 0.866 293 T HN 0.400 nan 8.240 nan 0.000 0.427 294 N N 1.098 119.811 118.700 0.020 0.000 2.463 294 N HA 0.367 5.110 4.740 0.005 0.000 0.270 294 N C -0.748 174.764 175.510 0.003 0.000 1.205 294 N CA -0.771 52.278 53.050 -0.002 0.000 0.974 294 N CB 0.348 38.812 38.487 -0.039 0.000 1.197 294 N HN 0.084 nan 8.380 nan 0.000 0.504 295 L N 1.386 122.602 121.223 -0.012 0.000 2.369 295 L HA 0.217 4.560 4.340 0.005 0.000 0.279 295 L C -0.159 176.696 176.870 -0.026 0.000 1.108 295 L CA 0.268 55.100 54.840 -0.013 0.000 0.852 295 L CB -0.255 41.791 42.059 -0.021 0.000 1.169 295 L HN 0.339 nan 8.230 nan 0.000 0.452 296 R N 6.164 126.651 120.500 -0.023 0.000 2.393 296 R HA 0.693 5.036 4.340 0.005 0.000 0.310 296 R C -1.223 175.070 176.300 -0.011 0.000 0.968 296 R CA -0.759 55.319 56.100 -0.037 0.000 0.867 296 R CB 1.389 31.651 30.300 -0.064 0.000 1.124 296 R HN 0.608 nan 8.270 nan 0.000 0.450 297 L N 3.523 124.762 121.223 0.026 0.000 2.370 297 L HA 0.521 4.864 4.340 0.005 0.000 0.266 297 L C -2.356 174.557 176.870 0.072 0.000 1.002 297 L CA -2.777 52.114 54.840 0.086 0.000 0.818 297 L CB 2.376 44.553 42.059 0.196 0.000 1.325 297 L HN 0.285 nan 8.230 nan 0.000 0.418 298 P HA -0.017 nan 4.420 nan 0.000 0.267 298 P C 0.215 177.609 177.300 0.157 0.000 1.200 298 P CA -0.100 63.054 63.100 0.089 0.000 0.772 298 P CB 0.691 32.481 31.700 0.150 0.000 0.855 299 K N 3.736 124.217 120.400 0.136 0.000 2.059 299 K HA -0.277 4.046 4.320 0.005 0.000 0.212 299 K C 1.801 178.524 176.600 0.205 0.000 1.050 299 K CA 2.023 58.409 56.287 0.166 0.000 0.927 299 K CB -0.189 32.382 32.500 0.117 0.000 0.714 299 K HN 0.283 nan 8.250 nan 0.000 0.447 300 K N 0.246 120.737 120.400 0.151 0.000 2.097 300 K HA -0.118 4.205 4.320 0.005 0.000 0.206 300 K C 1.853 178.525 176.600 0.121 0.000 1.049 300 K CA 1.511 57.864 56.287 0.109 0.000 0.933 300 K CB 0.094 32.630 32.500 0.060 0.000 0.717 300 K HN 0.065 nan 8.250 nan 0.000 0.442 301 V N 0.947 120.959 119.914 0.162 0.000 2.379 301 V HA -0.177 3.946 4.120 0.005 0.000 0.245 301 V C 2.009 178.204 176.094 0.169 0.000 1.044 301 V CA 1.540 63.951 62.300 0.185 0.000 1.036 301 V CB -0.615 31.361 31.823 0.255 0.000 0.664 301 V HN 0.321 nan 8.190 nan 0.000 0.453 302 F N 1.540 121.531 119.950 0.068 0.000 2.095 302 F HA -0.176 4.354 4.527 0.005 0.000 0.298 302 F C 2.486 178.321 175.800 0.058 0.000 1.104 302 F CA 1.933 59.970 58.000 0.062 0.000 1.232 302 F CB -0.179 38.858 39.000 0.061 0.000 0.987 302 F HN 0.113 nan 8.300 nan 0.000 0.475 303 E N 0.635 120.871 120.200 0.060 0.000 2.077 303 E HA -0.194 4.159 4.350 0.005 0.000 0.193 303 E C 2.422 178.939 176.600 -0.138 0.000 0.989 303 E CA 1.241 57.602 56.400 -0.065 0.000 0.800 303 E CB -0.925 28.812 29.700 0.062 0.000 0.746 303 E HN 0.513 nan 8.360 nan 0.000 0.452 304 A N 1.357 124.140 122.820 -0.062 0.000 1.930 304 A HA -0.019 4.304 4.320 0.005 0.000 0.217 304 A C 2.404 179.928 177.584 -0.101 0.000 1.175 304 A CA 1.824 53.826 52.037 -0.059 0.000 0.627 304 A CB -0.458 18.545 19.000 0.005 0.000 0.815 304 A HN 0.259 nan 8.150 nan 0.000 0.443 305 A N -0.507 122.241 122.820 -0.119 0.000 1.898 305 A HA 0.012 4.336 4.320 0.005 0.000 0.216 305 A C 2.212 179.675 177.584 -0.202 0.000 1.181 305 A CA 1.740 53.699 52.037 -0.129 0.000 0.620 305 A CB -0.900 18.037 19.000 -0.104 0.000 0.819 305 A HN 0.367 nan 8.150 nan 0.000 0.442 306 V N 0.306 120.001 119.914 -0.366 0.000 2.343 306 V HA -0.278 3.845 4.120 0.005 0.000 0.247 306 V C 2.424 178.228 176.094 -0.484 0.000 1.051 306 V CA 2.337 64.347 62.300 -0.484 0.000 1.036 306 V CB -0.708 30.728 31.823 -0.645 0.000 0.654 306 V HN 0.552 nan 8.190 nan 0.000 0.451 307 K N -0.092 120.106 120.400 -0.336 0.000 2.063 307 K HA -0.181 4.142 4.320 0.005 0.000 0.208 307 K C 2.491 178.971 176.600 -0.200 0.000 1.048 307 K CA 1.732 57.863 56.287 -0.259 0.000 0.928 307 K CB -0.372 32.030 32.500 -0.164 0.000 0.713 307 K HN 0.387 nan 8.250 nan 0.000 0.442 308 S N 0.843 116.453 115.700 -0.150 0.000 2.387 308 S HA -0.024 4.449 4.470 0.005 0.000 0.226 308 S C 1.906 176.473 174.600 -0.055 0.000 1.026 308 S CA 0.676 58.826 58.200 -0.082 0.000 0.972 308 S CB -0.102 63.067 63.200 -0.051 0.000 0.814 308 S HN 0.177 nan 8.310 nan 0.000 0.477 309 I N 1.018 121.545 120.570 -0.070 0.000 2.315 309 I HA -0.138 4.035 4.170 0.005 0.000 0.248 309 I C 2.518 178.655 176.117 0.033 0.000 1.117 309 I CA 1.022 62.360 61.300 0.063 0.000 1.404 309 I CB -0.249 37.854 38.000 0.172 0.000 1.071 309 I HN 0.231 nan 8.210 nan 0.000 0.419 310 K N 1.011 121.259 120.400 -0.253 0.000 2.032 310 K HA -0.181 4.142 4.320 0.005 0.000 0.209 310 K C 2.298 178.867 176.600 -0.052 0.000 1.048 310 K CA 1.664 57.826 56.287 -0.208 0.000 0.927 310 K CB -0.284 31.961 32.500 -0.425 0.000 0.712 310 K HN 0.311 nan 8.250 nan 0.000 0.441 311 A N 1.363 124.138 122.820 -0.075 0.000 1.902 311 A HA -0.129 4.194 4.320 0.005 0.000 0.217 311 A C 2.345 179.919 177.584 -0.016 0.000 1.181 311 A CA 1.912 53.922 52.037 -0.045 0.000 0.623 311 A CB -0.690 18.281 19.000 -0.048 0.000 0.818 311 A HN 0.358 nan 8.150 nan 0.000 0.443 312 A N 0.040 122.866 122.820 0.009 0.000 1.969 312 A HA -0.007 4.316 4.320 0.005 0.000 0.218 312 A C 2.127 179.709 177.584 -0.003 0.000 1.169 312 A CA 1.938 53.989 52.037 0.023 0.000 0.635 312 A CB -0.642 18.401 19.000 0.072 0.000 0.810 312 A HN 1.037 nan 8.150 nan 0.000 0.445 313 S N -0.171 115.533 115.700 0.007 0.000 2.583 313 S HA 0.117 4.590 4.470 0.005 0.000 0.239 313 S C 1.237 175.806 174.600 -0.052 0.000 0.966 313 S CA 0.521 58.672 58.200 -0.082 0.000 0.973 313 S CB -0.371 62.752 63.200 -0.128 0.000 0.794 313 S HN 0.711 nan 8.310 nan 0.000 0.463 314 S N 0.613 116.288 115.700 -0.041 0.000 2.507 314 S HA -0.106 4.367 4.470 0.005 0.000 0.235 314 S C 1.653 176.200 174.600 -0.088 0.000 0.988 314 S CA 1.153 59.322 58.200 -0.053 0.000 0.944 314 S CB -0.991 62.183 63.200 -0.043 0.000 0.762 314 S HN 0.544 nan 8.310 nan 0.000 0.526 315 T N 1.356 115.853 114.554 -0.095 0.000 2.977 315 T HA 0.015 4.368 4.350 0.005 0.000 0.271 315 T C 0.309 174.931 174.700 -0.131 0.000 1.105 315 T CA 0.755 62.797 62.100 -0.096 0.000 1.116 315 T CB -0.286 68.532 68.868 -0.084 0.000 0.878 315 T HN 0.653 nan 8.240 nan 0.000 0.509 316 E N 0.866 120.945 120.200 -0.201 0.000 2.256 316 E HA 0.427 4.780 4.350 0.005 0.000 0.267 316 E C -0.975 175.264 176.600 -0.602 0.000 0.892 316 E CA -0.994 55.184 56.400 -0.371 0.000 0.775 316 E CB 1.566 31.052 29.700 -0.357 0.000 1.207 316 E HN 0.009 nan 8.360 nan 0.000 0.420 317 K N 2.310 122.340 120.400 -0.616 0.000 2.292 317 K HA 0.478 4.801 4.320 0.005 0.000 0.257 317 K C -0.934 175.316 176.600 -0.583 0.000 0.940 317 K CA -0.441 55.570 56.287 -0.461 0.000 0.811 317 K CB 1.057 33.450 32.500 -0.179 0.000 1.120 317 K HN 0.377 nan 8.250 nan 0.000 0.428 318 F N 2.644 122.681 119.950 0.145 0.000 2.538 318 F HA 0.409 4.939 4.527 0.005 0.000 0.325 318 F C -1.499 174.383 175.800 0.136 0.000 1.066 318 F CA -2.145 55.867 58.000 0.020 0.000 0.946 318 F CB 0.953 39.827 39.000 -0.211 0.000 1.199 318 F HN 0.335 nan 8.300 nan 0.000 0.473 319 P HA 0.050 nan 4.420 nan 0.000 0.269 319 P C -0.072 177.417 177.300 0.314 0.000 1.215 319 P CA -0.088 63.140 63.100 0.213 0.000 0.780 319 P CB 0.953 32.728 31.700 0.125 0.000 0.898 320 D N 2.007 122.591 120.400 0.305 0.000 2.190 320 D HA -0.128 4.515 4.640 0.005 0.000 0.200 320 D C 2.110 178.591 176.300 0.302 0.000 0.992 320 D CA 1.857 56.076 54.000 0.366 0.000 0.854 320 D CB -0.659 40.281 40.800 0.234 0.000 0.936 320 D HN 0.640 nan 8.370 nan 0.000 0.462 321 G N 0.230 109.153 108.800 0.203 0.000 2.432 321 G HA2 -0.281 3.682 3.960 0.005 0.000 0.219 321 G HA3 -0.281 3.682 3.960 0.005 0.000 0.219 321 G C 1.429 176.408 174.900 0.133 0.000 1.135 321 G CA 0.339 45.530 45.100 0.152 0.000 0.767 321 G HN 0.261 nan 8.290 nan 0.000 0.550 322 F N 0.560 120.471 119.950 -0.065 0.000 2.102 322 F HA -0.031 4.499 4.527 0.005 0.000 0.298 322 F C 2.209 177.875 175.800 -0.223 0.000 1.105 322 F CA 1.108 58.958 58.000 -0.250 0.000 1.239 322 F CB -0.458 38.211 39.000 -0.552 0.000 0.991 322 F HN 0.234 nan 8.300 nan 0.000 0.474 323 W N 0.464 121.629 121.300 -0.226 0.000 2.525 323 W HA -0.018 4.645 4.660 0.005 0.000 0.259 323 W C 1.645 178.216 176.519 0.086 0.000 1.253 323 W CA 0.433 57.561 57.345 -0.360 0.000 1.262 323 W CB -0.382 28.987 29.460 -0.152 0.000 1.122 323 W HN 0.016 nan 8.180 nan 0.000 0.607 324 L N 0.093 121.474 121.223 0.264 0.000 2.607 324 L HA 0.349 4.692 4.340 0.005 0.000 0.228 324 L C 1.768 178.728 176.870 0.149 0.000 1.123 324 L CA 0.504 55.498 54.840 0.257 0.000 0.890 324 L CB -0.614 41.563 42.059 0.198 0.000 1.103 324 L HN 0.183 nan 8.230 nan 0.000 0.468 325 G N 0.714 109.570 108.800 0.093 0.000 2.143 325 G HA2 -0.294 3.669 3.960 0.005 0.000 0.248 325 G HA3 -0.294 3.669 3.960 0.005 0.000 0.248 325 G C 0.610 175.543 174.900 0.055 0.000 0.991 325 G CA 0.558 45.693 45.100 0.059 0.000 0.689 325 G HN 0.526 nan 8.290 nan 0.000 0.522 326 E N -0.632 119.606 120.200 0.064 0.000 2.452 326 E HA 0.162 4.515 4.350 0.005 0.000 0.197 326 E C 1.029 177.667 176.600 0.063 0.000 1.022 326 E CA 0.396 56.833 56.400 0.062 0.000 0.890 326 E CB 0.326 30.067 29.700 0.069 0.000 0.918 326 E HN 0.689 nan 8.360 nan 0.000 0.496 327 Q N 0.462 120.311 119.800 0.082 0.000 2.389 327 Q HA 0.440 4.783 4.340 0.005 0.000 0.277 327 Q C -0.928 175.149 176.000 0.129 0.000 1.082 327 Q CA -0.592 55.262 55.803 0.084 0.000 0.810 327 Q CB 2.549 31.337 28.738 0.084 0.000 1.374 327 Q HN 0.029 nan 8.270 nan 0.000 0.422 328 L N 0.990 122.254 121.223 0.069 0.000 2.418 328 L HA 0.530 4.873 4.340 0.005 0.000 0.265 328 L C -0.222 176.606 176.870 -0.070 0.000 1.143 328 L CA -0.812 54.063 54.840 0.059 0.000 0.809 328 L CB 1.051 43.106 42.059 -0.007 0.000 1.124 328 L HN 0.317 nan 8.230 nan 0.000 0.456 329 V N 1.573 121.361 119.914 -0.210 0.000 2.483 329 V HA 0.490 4.613 4.120 0.005 0.000 0.295 329 V C -0.656 175.113 176.094 -0.541 0.000 1.035 329 V CA -0.270 61.655 62.300 -0.624 0.000 0.896 329 V CB 1.522 32.557 31.823 -1.313 0.000 0.986 329 V HN 0.883 nan 8.190 nan 0.000 0.447 330 c N 6.174 124.376 118.600 -0.663 0.000 2.626 330 c HA 0.710 5.283 4.570 0.005 0.000 0.310 330 c C -0.861 172.904 174.090 -0.542 0.000 1.191 330 c CA -1.100 54.982 56.329 -0.413 0.000 1.517 330 c CB 1.443 43.819 42.510 -0.223 0.000 2.102 330 c HN 0.923 nan 8.230 nan 0.000 0.479 331 W N 0.907 122.204 121.300 -0.005 0.000 2.882 331 W HA 0.433 5.096 4.660 0.005 0.000 0.345 331 W C -0.098 176.413 176.519 -0.013 0.000 1.125 331 W CA -0.503 56.837 57.345 -0.009 0.000 1.167 331 W CB 1.141 30.590 29.460 -0.019 0.000 1.431 331 W HN 0.728 nan 8.180 nan 0.000 0.543 332 Q N 1.544 121.475 119.800 0.219 0.000 2.310 332 Q HA 0.226 4.569 4.340 0.005 0.000 0.315 332 Q C 0.363 176.437 176.000 0.124 0.000 1.081 332 Q CA 0.233 56.110 55.803 0.124 0.000 0.981 332 Q CB 0.764 29.559 28.738 0.095 0.000 1.184 332 Q HN 0.449 nan 8.270 nan 0.000 0.389 333 A N 3.272 126.141 122.820 0.081 0.000 2.580 333 A HA 0.326 4.649 4.320 0.005 0.000 0.244 333 A C 1.218 178.844 177.584 0.071 0.000 1.045 333 A CA 0.758 52.839 52.037 0.073 0.000 0.761 333 A CB -0.735 18.292 19.000 0.045 0.000 0.962 333 A HN 1.409 nan 8.150 nan 0.000 0.512 334 G N 1.516 110.366 108.800 0.082 0.000 2.176 334 G HA2 -0.226 3.737 3.960 0.005 0.000 0.253 334 G HA3 -0.226 3.737 3.960 0.005 0.000 0.253 334 G C 0.755 175.678 174.900 0.037 0.000 0.979 334 G CA 1.205 46.347 45.100 0.071 0.000 0.641 334 G HN 2.186 nan 8.290 nan 0.000 0.530 335 T N -1.717 112.843 114.554 0.010 0.000 3.129 335 T HA 0.430 4.783 4.350 0.005 0.000 0.267 335 T C 0.762 175.283 174.700 -0.299 0.000 1.018 335 T CA 0.863 62.922 62.100 -0.068 0.000 0.903 335 T CB 0.406 69.274 68.868 -0.001 0.000 1.067 335 T HN 0.348 nan 8.240 nan 0.000 0.549 336 T N 6.040 120.340 114.554 -0.424 0.000 2.831 336 T HA 0.170 4.523 4.350 0.005 0.000 0.291 336 T C -2.156 171.872 174.700 -1.119 0.000 0.981 336 T CA -0.506 60.946 62.100 -1.081 0.000 1.174 336 T CB 0.656 68.755 68.868 -1.281 0.000 0.929 336 T HN 0.248 nan 8.240 nan 0.000 0.532 337 P HA 0.127 nan 4.420 nan 0.000 0.220 337 P C 0.226 177.333 177.300 -0.321 0.000 1.806 337 P CA -0.364 62.390 63.100 -0.576 0.000 0.976 337 P CB -0.299 31.117 31.700 -0.473 0.000 1.952 338 W N 1.357 122.569 121.300 -0.147 0.000 2.325 338 W HA -0.174 4.489 4.660 0.005 0.000 0.299 338 W C 1.955 178.509 176.519 0.059 0.000 1.215 338 W CA 0.887 58.210 57.345 -0.037 0.000 1.244 338 W CB -1.336 28.079 29.460 -0.074 0.000 1.140 338 W HN 0.270 nan 8.180 nan 0.000 0.523 339 N N 0.608 119.428 118.700 0.199 0.000 2.381 339 N HA -0.121 4.622 4.740 0.005 0.000 0.182 339 N C 1.669 177.204 175.510 0.041 0.000 1.025 339 N CA 1.307 54.410 53.050 0.088 0.000 0.888 339 N CB -0.408 38.048 38.487 -0.052 0.000 0.965 339 N HN 0.291 nan 8.380 nan 0.000 0.438 340 I N -2.423 118.136 120.570 -0.018 0.000 3.251 340 I HA 0.097 4.270 4.170 0.005 0.000 0.277 340 I C -0.460 175.552 176.117 -0.174 0.000 1.268 340 I CA 0.301 61.519 61.300 -0.137 0.000 1.449 340 I CB -0.092 37.754 38.000 -0.256 0.000 1.083 340 I HN -0.206 nan 8.210 nan 0.000 0.464 341 F N 3.822 123.864 119.950 0.152 0.000 2.404 341 F HA 0.550 5.080 4.527 0.005 0.000 0.339 341 F C -2.024 173.929 175.800 0.256 0.000 1.105 341 F CA -2.760 55.395 58.000 0.258 0.000 1.087 341 F CB 0.550 39.713 39.000 0.271 0.000 1.143 341 F HN -0.129 nan 8.300 nan 0.000 0.491 342 P HA 0.206 nan 4.420 nan 0.000 0.276 342 P C -0.775 176.760 177.300 0.391 0.000 1.244 342 P CA -0.332 62.966 63.100 0.331 0.000 0.801 342 P CB 1.459 33.307 31.700 0.247 0.000 1.006 343 V N -0.086 119.984 119.914 0.260 0.000 2.834 343 V HA 0.447 4.570 4.120 0.005 0.000 0.301 343 V C 0.127 176.336 176.094 0.193 0.000 1.066 343 V CA -0.463 61.984 62.300 0.245 0.000 1.052 343 V CB 0.218 32.137 31.823 0.159 0.000 1.021 343 V HN 0.294 nan 8.190 nan 0.000 0.480 344 I N 3.004 123.681 120.570 0.179 0.000 2.406 344 I HA 0.436 4.609 4.170 0.005 0.000 0.290 344 I C 0.030 176.159 176.117 0.020 0.000 0.999 344 I CA -0.144 61.199 61.300 0.072 0.000 1.124 344 I CB 1.993 40.007 38.000 0.024 0.000 1.289 344 I HN 0.694 nan 8.210 nan 0.000 0.441 345 S N 7.028 122.709 115.700 -0.033 0.000 2.456 345 S HA 0.582 5.055 4.470 0.005 0.000 0.316 345 S C -0.377 174.126 174.600 -0.162 0.000 1.089 345 S CA -0.594 57.525 58.200 -0.135 0.000 1.101 345 S CB 0.963 64.057 63.200 -0.176 0.000 0.995 345 S HN 0.344 nan 8.310 nan 0.000 0.468 346 L N 4.046 125.109 121.223 -0.266 0.000 2.265 346 L HA 0.455 4.798 4.340 0.005 0.000 0.289 346 L C -1.158 175.463 176.870 -0.415 0.000 1.033 346 L CA -0.739 53.931 54.840 -0.282 0.000 0.814 346 L CB 0.398 42.281 42.059 -0.292 0.000 1.203 346 L HN 0.601 nan 8.230 nan 0.000 0.423 347 Y N 4.083 124.129 120.300 -0.423 0.000 2.350 347 Y HA 0.431 4.984 4.550 0.005 0.000 0.340 347 Y C 0.191 175.806 175.900 -0.475 0.000 1.006 347 Y CA -0.316 57.507 58.100 -0.463 0.000 1.166 347 Y CB 0.929 39.160 38.460 -0.382 0.000 1.168 347 Y HN 0.376 nan 8.280 nan 0.000 0.502 348 L N 4.417 125.272 121.223 -0.613 0.000 2.325 348 L HA 0.453 4.796 4.340 0.005 0.000 0.278 348 L C 0.221 176.863 176.870 -0.380 0.000 1.023 348 L CA -1.023 53.477 54.840 -0.568 0.000 0.811 348 L CB 1.515 43.048 42.059 -0.876 0.000 1.249 348 L HN 0.626 nan 8.230 nan 0.000 0.431 349 M N 1.681 121.210 119.600 -0.118 0.000 2.261 349 M HA 0.137 4.621 4.480 0.005 0.000 0.350 349 M C 0.557 176.942 176.300 0.143 0.000 1.343 349 M CA 0.387 55.705 55.300 0.029 0.000 1.003 349 M CB 0.597 33.240 32.600 0.073 0.000 1.848 349 M HN 0.723 nan 8.290 nan 0.000 0.456 350 G N 3.150 112.082 108.800 0.220 0.000 2.543 350 G HA2 0.205 4.168 3.960 0.005 0.000 0.290 350 G HA3 0.205 4.168 3.960 0.005 0.000 0.290 350 G C 0.117 175.182 174.900 0.275 0.000 1.310 350 G CA -0.452 44.868 45.100 0.367 0.000 1.025 350 G HN 0.857 nan 8.290 nan 0.000 0.502 351 E N -1.395 118.968 120.200 0.272 0.000 2.481 351 E HA 0.059 4.412 4.350 0.005 0.000 0.195 351 E C 0.210 176.892 176.600 0.135 0.000 1.047 351 E CA 0.245 56.754 56.400 0.181 0.000 0.867 351 E CB 0.550 30.339 29.700 0.148 0.000 0.858 351 E HN 0.056 nan 8.360 nan 0.000 0.513 352 V N 1.333 121.338 119.914 0.151 0.000 2.715 352 V HA 0.120 4.243 4.120 0.005 0.000 0.310 352 V C 0.250 176.410 176.094 0.110 0.000 1.054 352 V CA -0.801 61.568 62.300 0.115 0.000 0.928 352 V CB 1.973 33.864 31.823 0.114 0.000 1.007 352 V HN -0.031 nan 8.190 nan 0.000 0.437 353 T N 4.065 118.669 114.554 0.083 0.000 2.800 353 T HA 0.005 4.358 4.350 0.005 0.000 0.283 353 T C 0.814 175.560 174.700 0.078 0.000 0.999 353 T CA 0.874 63.017 62.100 0.073 0.000 1.176 353 T CB -0.197 68.704 68.868 0.055 0.000 0.973 353 T HN 0.846 nan 8.240 nan 0.000 0.519 354 Q N -0.011 119.835 119.800 0.077 0.000 2.452 354 Q HA -0.230 4.113 4.340 0.005 0.000 0.248 354 Q C 0.151 176.211 176.000 0.098 0.000 0.874 354 Q CA 1.068 56.916 55.803 0.075 0.000 1.208 354 Q CB -0.826 27.946 28.738 0.057 0.000 1.569 354 Q HN 0.721 nan 8.270 nan 0.000 0.579 355 Q N 0.094 119.970 119.800 0.126 0.000 2.226 355 Q HA 0.629 4.972 4.340 0.005 0.000 0.256 355 Q C -0.139 175.979 176.000 0.197 0.000 0.962 355 Q CA 0.096 56.001 55.803 0.169 0.000 0.887 355 Q CB 1.995 30.848 28.738 0.191 0.000 1.282 355 Q HN 0.265 nan 8.270 nan 0.000 0.449 356 S N 0.505 116.347 115.700 0.236 0.000 2.671 356 S HA 0.809 5.282 4.470 0.005 0.000 0.277 356 S C -1.060 173.701 174.600 0.269 0.000 1.165 356 S CA -0.890 57.435 58.200 0.208 0.000 0.822 356 S CB 1.050 64.331 63.200 0.134 0.000 1.150 356 S HN 0.560 nan 8.310 nan 0.000 0.479 357 F N -0.998 118.944 119.950 -0.015 0.000 2.640 357 F HA 0.902 5.432 4.527 0.005 0.000 0.324 357 F C -0.473 175.117 175.800 -0.350 0.000 1.077 357 F CA -1.331 56.514 58.000 -0.258 0.000 0.965 357 F CB 1.426 40.006 39.000 -0.700 0.000 1.351 357 F HN 0.930 nan 8.300 nan 0.000 0.487 358 R N 2.086 122.337 120.500 -0.415 0.000 2.740 358 R HA 0.810 5.153 4.340 0.005 0.000 0.282 358 R C -1.333 174.689 176.300 -0.464 0.000 0.969 358 R CA -0.904 54.725 56.100 -0.784 0.000 0.918 358 R CB 2.289 31.746 30.300 -1.406 0.000 1.175 358 R HN 0.977 nan 8.270 nan 0.000 0.464 359 I N -0.582 119.668 120.570 -0.533 0.000 2.412 359 I HA 0.489 4.662 4.170 0.005 0.000 0.296 359 I C -0.959 175.030 176.117 -0.213 0.000 0.987 359 I CA -0.727 60.320 61.300 -0.422 0.000 1.180 359 I CB 2.354 39.864 38.000 -0.817 0.000 1.340 359 I HN 0.497 nan 8.210 nan 0.000 0.455 360 T N 7.047 121.621 114.554 0.033 0.000 2.779 360 T HA 0.584 4.937 4.350 0.005 0.000 0.280 360 T C -0.161 174.680 174.700 0.235 0.000 0.987 360 T CA -0.376 61.773 62.100 0.081 0.000 0.966 360 T CB 1.383 70.282 68.868 0.053 0.000 0.933 360 T HN 0.334 nan 8.240 nan 0.000 0.442 361 I N 3.919 124.606 120.570 0.194 0.000 2.441 361 I HA 0.440 4.613 4.170 0.005 0.000 0.295 361 I C 0.137 176.380 176.117 0.210 0.000 0.994 361 I CA -0.907 60.529 61.300 0.228 0.000 1.144 361 I CB 1.382 39.534 38.000 0.254 0.000 1.314 361 I HN 0.465 nan 8.210 nan 0.000 0.445 362 L N 6.846 128.132 121.223 0.105 0.000 2.387 362 L HA 0.394 4.737 4.340 0.005 0.000 0.266 362 L C -1.141 175.627 176.870 -0.169 0.000 1.059 362 L CA -1.538 53.315 54.840 0.021 0.000 0.801 362 L CB 0.985 42.993 42.059 -0.086 0.000 1.223 362 L HN 0.312 nan 8.230 nan 0.000 0.456 363 P HA -0.157 nan 4.420 nan 0.000 0.222 363 P C 0.924 177.898 177.300 -0.544 0.000 1.147 363 P CA 1.116 63.660 63.100 -0.927 0.000 0.790 363 P CB 0.305 31.805 31.700 -0.332 0.000 0.780 364 Q N -0.312 119.162 119.800 -0.543 0.000 2.364 364 Q HA -0.137 4.206 4.340 0.005 0.000 0.209 364 Q C 2.343 178.182 176.000 -0.268 0.000 0.977 364 Q CA 1.423 56.837 55.803 -0.648 0.000 0.885 364 Q CB -0.492 27.740 28.738 -0.843 0.000 0.941 364 Q HN 0.466 nan 8.270 nan 0.000 0.464 365 Q N -1.388 118.292 119.800 -0.201 0.000 2.134 365 Q HA -0.066 4.277 4.340 0.005 0.000 0.195 365 Q C 1.267 177.300 176.000 0.055 0.000 0.958 365 Q CA 1.058 56.839 55.803 -0.038 0.000 0.840 365 Q CB 0.099 28.853 28.738 0.026 0.000 0.918 365 Q HN 0.665 nan 8.270 nan 0.000 0.467 366 Y N -1.084 119.243 120.300 0.045 0.000 2.466 366 Y HA 0.349 4.902 4.550 0.005 0.000 0.272 366 Y C 0.139 176.075 175.900 0.060 0.000 1.169 366 Y CA -0.214 57.901 58.100 0.024 0.000 1.285 366 Y CB -0.017 38.452 38.460 0.016 0.000 1.078 366 Y HN -0.166 nan 8.280 nan 0.000 0.523 367 L N 3.354 124.590 121.223 0.021 0.000 2.272 367 L HA 0.425 4.768 4.340 0.005 0.000 0.284 367 L C 0.092 177.115 176.870 0.255 0.000 1.045 367 L CA -0.519 54.397 54.840 0.126 0.000 0.842 367 L CB 0.911 42.871 42.059 -0.165 0.000 1.224 367 L HN 0.112 nan 8.230 nan 0.000 0.430 368 R N 4.910 125.578 120.500 0.281 0.000 2.265 368 R HA 0.364 4.707 4.340 0.005 0.000 0.314 368 R C -2.442 174.048 176.300 0.317 0.000 1.053 368 R CA -1.469 54.784 56.100 0.255 0.000 0.931 368 R CB 1.030 31.420 30.300 0.150 0.000 1.024 368 R HN 0.192 nan 8.270 nan 0.000 0.457 369 P HA 0.012 nan 4.420 nan 0.000 0.271 369 P C -1.133 176.157 177.300 -0.017 0.000 1.216 369 P CA -0.191 62.940 63.100 0.051 0.000 0.771 369 P CB 0.995 32.736 31.700 0.070 0.000 0.864 370 V N 3.615 123.468 119.914 -0.101 0.000 2.334 370 V HA 0.216 4.339 4.120 0.005 0.000 0.281 370 V C 0.465 176.507 176.094 -0.087 0.000 1.016 370 V CA -0.588 61.673 62.300 -0.064 0.000 0.832 370 V CB 0.920 32.717 31.823 -0.044 0.000 0.999 370 V HN 0.520 nan 8.190 nan 0.000 0.439 371 E N 3.997 124.161 120.200 -0.060 0.000 2.289 371 E HA 0.348 4.701 4.350 0.005 0.000 0.278 371 E C -1.093 175.477 176.600 -0.050 0.000 1.032 371 E CA -0.178 56.188 56.400 -0.056 0.000 0.854 371 E CB 0.824 30.500 29.700 -0.039 0.000 1.046 371 E HN 0.720 nan 8.360 nan 0.000 0.409 372 D N 3.783 124.153 120.400 -0.050 0.000 2.548 372 D HA 0.029 4.672 4.640 0.005 0.000 0.214 372 D C 0.425 176.703 176.300 -0.037 0.000 1.345 372 D CA -0.494 53.481 54.000 -0.042 0.000 0.945 372 D CB 1.439 42.213 40.800 -0.044 0.000 1.499 372 D HN 0.244 nan 8.370 nan 0.000 0.579 373 V N 3.064 122.961 119.914 -0.029 0.000 2.469 373 V HA -0.197 3.926 4.120 0.005 0.000 0.251 373 V C 2.541 178.621 176.094 -0.023 0.000 1.064 373 V CA 2.328 64.614 62.300 -0.024 0.000 1.066 373 V CB -0.735 31.076 31.823 -0.019 0.000 0.667 373 V HN 0.686 nan 8.190 nan 0.000 0.461 374 A N 0.691 123.496 122.820 -0.024 0.000 1.972 374 A HA -0.177 4.146 4.320 0.005 0.000 0.219 374 A C 2.291 179.860 177.584 -0.026 0.000 1.169 374 A CA 2.139 54.163 52.037 -0.022 0.000 0.635 374 A CB -0.681 18.306 19.000 -0.021 0.000 0.810 374 A HN 0.646 nan 8.150 nan 0.000 0.446 375 T N -2.382 112.152 114.554 -0.033 0.000 3.122 375 T HA 0.102 4.455 4.350 0.005 0.000 0.250 375 T C 1.308 175.986 174.700 -0.038 0.000 1.067 375 T CA 0.797 62.873 62.100 -0.040 0.000 0.966 375 T CB -0.351 68.485 68.868 -0.054 0.000 1.002 375 T HN 0.527 nan 8.240 nan 0.000 0.542 376 S N 1.431 117.114 115.700 -0.030 0.000 2.607 376 S HA -0.105 4.368 4.470 0.005 0.000 0.224 376 S C 1.909 176.501 174.600 -0.013 0.000 0.969 376 S CA 0.211 58.396 58.200 -0.025 0.000 0.927 376 S CB -0.530 62.657 63.200 -0.021 0.000 0.772 376 S HN 0.829 nan 8.310 nan 0.000 0.533 377 Q N 0.364 120.158 119.800 -0.011 0.000 2.369 377 Q HA 0.071 4.414 4.340 0.005 0.000 0.206 377 Q C -0.377 175.627 176.000 0.008 0.000 0.963 377 Q CA 0.827 56.630 55.803 -0.000 0.000 0.894 377 Q CB -0.176 28.561 28.738 -0.001 0.000 0.965 377 Q HN 0.402 nan 8.270 nan 0.000 0.475 378 D N 0.499 120.897 120.400 -0.003 0.000 2.392 378 D HA 0.322 4.965 4.640 0.005 0.000 0.246 378 D C -1.186 175.109 176.300 -0.008 0.000 1.013 378 D CA -0.635 53.371 54.000 0.010 0.000 0.993 378 D CB 1.329 42.121 40.800 -0.014 0.000 1.219 378 D HN 0.012 nan 8.370 nan 0.000 0.538 379 D N 0.217 120.633 120.400 0.026 0.000 2.233 379 D HA 0.359 5.002 4.640 0.005 0.000 0.240 379 D C -0.547 175.639 176.300 -0.190 0.000 1.074 379 D CA -0.101 53.850 54.000 -0.082 0.000 0.838 379 D CB 1.042 41.870 40.800 0.047 0.000 1.124 379 D HN 0.173 nan 8.370 nan 0.000 0.475 380 c N 2.470 120.808 118.600 -0.437 0.000 2.561 380 c HA 0.638 5.211 4.570 0.005 0.000 0.319 380 c C -0.786 172.954 174.090 -0.584 0.000 1.198 380 c CA -0.758 55.355 56.329 -0.359 0.000 1.665 380 c CB 0.281 42.678 42.510 -0.188 0.000 2.258 380 c HN 0.534 nan 8.230 nan 0.000 0.493 381 Y N 0.223 120.532 120.300 0.016 0.000 2.524 381 Y HA 0.561 5.114 4.550 0.005 0.000 0.347 381 Y C -0.067 175.910 175.900 0.128 0.000 1.005 381 Y CA -0.829 57.321 58.100 0.083 0.000 1.025 381 Y CB 1.317 39.847 38.460 0.118 0.000 1.275 381 Y HN 0.537 nan 8.280 nan 0.000 0.460 382 K N 1.866 122.443 120.400 0.294 0.000 2.182 382 K HA 0.421 4.745 4.320 0.005 0.000 0.262 382 K C -1.283 175.476 176.600 0.266 0.000 0.957 382 K CA -0.714 55.717 56.287 0.240 0.000 0.842 382 K CB 0.845 33.423 32.500 0.131 0.000 1.099 382 K HN 0.604 nan 8.250 nan 0.000 0.438 383 F N 3.396 123.294 119.950 -0.086 0.000 2.502 383 F HA 0.226 4.756 4.527 0.005 0.000 0.371 383 F C 0.261 176.053 175.800 -0.013 0.000 1.083 383 F CA -0.281 57.606 58.000 -0.189 0.000 1.174 383 F CB 0.685 39.223 39.000 -0.769 0.000 1.096 383 F HN 0.632 nan 8.300 nan 0.000 0.545 384 A N 7.806 130.485 122.820 -0.234 0.000 2.577 384 A HA 0.407 4.730 4.320 0.005 0.000 0.280 384 A C 0.065 177.460 177.584 -0.316 0.000 1.331 384 A CA -0.246 51.687 52.037 -0.173 0.000 0.935 384 A CB -0.981 18.016 19.000 -0.005 0.000 1.082 384 A HN 0.611 nan 8.150 nan 0.000 0.525 385 I N 1.202 121.328 120.570 -0.740 0.000 2.433 385 I HA 0.439 4.612 4.170 0.005 0.000 0.292 385 I C 0.019 176.060 176.117 -0.127 0.000 1.001 385 I CA -0.353 60.665 61.300 -0.469 0.000 1.119 385 I CB 2.200 39.820 38.000 -0.633 0.000 1.289 385 I HN 0.304 nan 8.210 nan 0.000 0.438 386 S N 4.231 119.925 115.700 -0.009 0.000 2.671 386 S HA 0.554 5.027 4.470 0.005 0.000 0.277 386 S C -1.028 173.299 174.600 -0.454 0.000 1.165 386 S CA -1.042 57.039 58.200 -0.198 0.000 0.822 386 S CB 1.819 64.925 63.200 -0.158 0.000 1.150 386 S HN 0.635 nan 8.310 nan 0.000 0.479 387 Q N 0.116 119.437 119.800 -0.799 0.000 2.227 387 Q HA 0.782 5.125 4.340 0.005 0.000 0.245 387 Q C -0.582 175.258 176.000 -0.267 0.000 0.926 387 Q CA -0.677 54.770 55.803 -0.594 0.000 0.895 387 Q CB 1.471 29.780 28.738 -0.714 0.000 1.230 387 Q HN 0.642 nan 8.270 nan 0.000 0.450 388 S N 0.114 115.714 115.700 -0.165 0.000 2.546 388 S HA 0.402 4.875 4.470 0.005 0.000 0.274 388 S C -0.438 174.089 174.600 -0.122 0.000 1.121 388 S CA -0.218 57.904 58.200 -0.130 0.000 0.887 388 S CB 1.725 64.851 63.200 -0.123 0.000 1.094 388 S HN 0.774 nan 8.310 nan 0.000 0.474 389 S N 1.053 116.678 115.700 -0.125 0.000 2.650 389 S HA 0.161 4.634 4.470 0.005 0.000 0.240 389 S C 0.706 175.179 174.600 -0.212 0.000 1.007 389 S CA 0.373 58.487 58.200 -0.143 0.000 0.984 389 S CB -0.172 62.985 63.200 -0.071 0.000 0.910 389 S HN 0.913 nan 8.310 nan 0.000 0.509 390 T N -1.828 112.600 114.554 -0.209 0.000 3.252 390 T HA 0.623 4.976 4.350 0.005 0.000 0.286 390 T C 0.846 175.386 174.700 -0.268 0.000 1.013 390 T CA 0.047 62.015 62.100 -0.219 0.000 0.914 390 T CB 0.040 68.812 68.868 -0.161 0.000 1.131 390 T HN 1.296 nan 8.240 nan 0.000 0.529 391 G N 0.984 109.600 108.800 -0.306 0.000 2.661 391 G HA2 -0.004 3.959 3.960 0.005 0.000 0.685 391 G HA3 -0.004 3.959 3.960 0.005 0.000 0.685 391 G C -0.521 174.279 174.900 -0.168 0.000 1.298 391 G CA -0.711 44.231 45.100 -0.264 0.000 0.855 391 G HN 0.432 nan 8.290 nan 0.000 0.560 392 T N 0.249 114.741 114.554 -0.104 0.000 2.851 392 T HA 0.479 4.832 4.350 0.005 0.000 0.298 392 T C 0.428 175.085 174.700 -0.071 0.000 0.977 392 T CA 0.098 62.166 62.100 -0.054 0.000 1.126 392 T CB 1.250 70.118 68.868 -0.000 0.000 0.916 392 T HN 1.107 nan 8.240 nan 0.000 0.529 393 V N 5.423 125.303 119.914 -0.057 0.000 2.376 393 V HA 0.321 4.444 4.120 0.005 0.000 0.287 393 V C 0.054 176.145 176.094 -0.004 0.000 1.015 393 V CA -0.711 61.561 62.300 -0.047 0.000 0.834 393 V CB 1.341 33.127 31.823 -0.062 0.000 1.001 393 V HN 0.903 nan 8.190 nan 0.000 0.428 394 M N 4.641 124.256 119.600 0.024 0.000 2.319 394 M HA 0.389 4.872 4.480 0.005 0.000 0.343 394 M C 0.937 177.289 176.300 0.087 0.000 1.364 394 M CA 0.170 55.502 55.300 0.053 0.000 1.292 394 M CB 0.559 33.198 32.600 0.065 0.000 1.432 394 M HN 0.805 nan 8.290 nan 0.000 0.448 395 G N 1.011 109.855 108.800 0.074 0.000 2.543 395 G HA2 0.526 4.489 3.960 0.005 0.000 0.267 395 G HA3 0.526 4.489 3.960 0.005 0.000 0.267 395 G C 0.843 175.814 174.900 0.117 0.000 1.406 395 G CA -0.033 45.118 45.100 0.085 0.000 1.048 395 G HN 0.704 nan 8.290 nan 0.000 0.548 396 A N -1.075 121.820 122.820 0.126 0.000 1.940 396 A HA -0.043 4.280 4.320 0.005 0.000 0.219 396 A C 2.555 180.237 177.584 0.164 0.000 1.176 396 A CA 2.943 55.080 52.037 0.165 0.000 0.631 396 A CB -0.981 18.169 19.000 0.249 0.000 0.814 396 A HN 1.314 nan 8.150 nan 0.000 0.446 397 V N -2.379 117.619 119.914 0.140 0.000 2.759 397 V HA -0.145 3.978 4.120 0.005 0.000 0.256 397 V C 2.012 178.194 176.094 0.148 0.000 1.080 397 V CA 1.515 63.893 62.300 0.131 0.000 1.101 397 V CB -0.831 31.058 31.823 0.111 0.000 0.698 397 V HN 0.414 nan 8.190 nan 0.000 0.477 398 I N -0.096 120.575 120.570 0.168 0.000 2.400 398 I HA -0.028 4.145 4.170 0.005 0.000 0.248 398 I C 2.604 178.939 176.117 0.363 0.000 1.109 398 I CA 1.688 63.127 61.300 0.232 0.000 1.425 398 I CB -0.810 37.291 38.000 0.168 0.000 1.094 398 I HN 0.330 nan 8.210 nan 0.000 0.425 399 M N 0.151 119.923 119.600 0.287 0.000 2.296 399 M HA -0.100 4.383 4.480 0.005 0.000 0.265 399 M C 0.502 176.945 176.300 0.238 0.000 1.064 399 M CA 0.776 56.266 55.300 0.317 0.000 1.109 399 M CB -0.360 32.344 32.600 0.174 0.000 1.396 399 M HN 0.119 nan 8.290 nan 0.000 0.430 400 E N 0.471 120.747 120.200 0.126 0.000 2.465 400 E HA 0.076 4.429 4.350 0.005 0.000 0.260 400 E C 1.053 177.582 176.600 -0.119 0.000 0.980 400 E CA 0.524 56.936 56.400 0.021 0.000 0.927 400 E CB 0.222 29.950 29.700 0.046 0.000 0.934 400 E HN 0.507 nan 8.360 nan 0.000 0.459 401 G N 2.931 111.662 108.800 -0.115 0.000 2.212 401 G HA2 -0.314 3.649 3.960 0.005 0.000 0.266 401 G HA3 -0.314 3.649 3.960 0.005 0.000 0.266 401 G C -0.047 174.673 174.900 -0.300 0.000 0.978 401 G CA 0.006 44.980 45.100 -0.210 0.000 0.632 401 G HN 0.460 nan 8.290 nan 0.000 0.537 402 F N -0.786 119.243 119.950 0.131 0.000 2.458 402 F HA 0.640 5.170 4.527 0.005 0.000 0.330 402 F C 0.252 176.126 175.800 0.123 0.000 1.082 402 F CA -1.517 56.573 58.000 0.149 0.000 0.995 402 F CB 1.204 40.328 39.000 0.206 0.000 1.170 402 F HN 0.029 nan 8.300 nan 0.000 0.478 403 Y N 2.708 123.108 120.300 0.166 0.000 2.383 403 Y HA 0.557 5.110 4.550 0.005 0.000 0.344 403 Y C -0.916 174.873 175.900 -0.184 0.000 0.986 403 Y CA -0.976 57.116 58.100 -0.014 0.000 1.175 403 Y CB 0.687 39.123 38.460 -0.039 0.000 1.152 403 Y HN 0.272 nan 8.280 nan 0.000 0.511 404 V N 7.551 127.104 119.914 -0.601 0.000 2.384 404 V HA 0.345 4.468 4.120 0.005 0.000 0.287 404 V C -0.681 174.847 176.094 -0.942 0.000 1.020 404 V CA -0.992 60.802 62.300 -0.843 0.000 0.850 404 V CB 1.350 32.739 31.823 -0.722 0.000 0.987 404 V HN 0.542 nan 8.190 nan 0.000 0.436 405 V N 5.704 125.029 119.914 -0.982 0.000 2.350 405 V HA 0.411 4.535 4.120 0.005 0.000 0.276 405 V C -0.378 175.233 176.094 -0.805 0.000 1.028 405 V CA -0.292 61.567 62.300 -0.735 0.000 0.860 405 V CB 1.045 32.581 31.823 -0.477 0.000 0.990 405 V HN 0.713 nan 8.190 nan 0.000 0.453 406 F N 2.950 122.405 119.950 -0.824 0.000 2.451 406 F HA 0.281 4.811 4.527 0.005 0.000 0.356 406 F C 0.774 176.236 175.800 -0.565 0.000 1.178 406 F CA -0.430 57.030 58.000 -0.900 0.000 1.210 406 F CB 0.471 38.407 39.000 -1.774 0.000 1.504 406 F HN 0.428 nan 8.300 nan 0.000 0.598 407 D N 2.955 123.255 120.400 -0.167 0.000 2.517 407 D HA 0.115 4.758 4.640 0.005 0.000 0.220 407 D C 1.370 177.707 176.300 0.062 0.000 1.158 407 D CA 0.053 54.030 54.000 -0.038 0.000 0.992 407 D CB 0.286 41.077 40.800 -0.015 0.000 1.058 407 D HN 0.430 nan 8.370 nan 0.000 0.516 408 R N 1.639 122.211 120.500 0.121 0.000 2.092 408 R HA -0.068 4.275 4.340 0.005 0.000 0.231 408 R C 2.105 178.527 176.300 0.205 0.000 1.119 408 R CA 1.310 57.569 56.100 0.265 0.000 0.970 408 R CB -0.012 30.484 30.300 0.327 0.000 0.864 408 R HN 0.361 nan 8.270 nan 0.000 0.440 409 A N 1.181 124.089 122.820 0.147 0.000 1.940 409 A HA -0.153 4.170 4.320 0.005 0.000 0.219 409 A C 1.722 179.344 177.584 0.064 0.000 1.176 409 A CA 1.306 53.406 52.037 0.106 0.000 0.631 409 A CB -0.179 18.871 19.000 0.084 0.000 0.814 409 A HN 0.219 nan 8.150 nan 0.000 0.446 410 R N -1.297 119.224 120.500 0.035 0.000 2.468 410 R HA 0.191 4.535 4.340 0.005 0.000 0.280 410 R C -0.490 175.822 176.300 0.019 0.000 0.963 410 R CA -0.100 55.997 56.100 -0.006 0.000 1.083 410 R CB 0.187 30.434 30.300 -0.088 0.000 1.200 410 R HN 0.410 nan 8.270 nan 0.000 0.541 411 K N 1.690 122.138 120.400 0.079 0.000 3.148 411 K HA -0.240 4.083 4.320 0.005 0.000 0.267 411 K C -0.614 176.054 176.600 0.113 0.000 0.996 411 K CA 1.019 57.373 56.287 0.112 0.000 0.737 411 K CB -1.162 31.381 32.500 0.072 0.000 1.308 411 K HN 0.478 nan 8.250 nan 0.000 0.470 412 R N -0.778 119.787 120.500 0.109 0.000 2.739 412 R HA 0.687 5.030 4.340 0.005 0.000 0.271 412 R C -0.954 175.414 176.300 0.113 0.000 1.010 412 R CA -1.137 55.042 56.100 0.132 0.000 0.897 412 R CB 1.360 31.711 30.300 0.085 0.000 1.236 412 R HN 0.050 nan 8.270 nan 0.000 0.466 413 I N 1.083 121.722 120.570 0.115 0.000 2.436 413 I HA 0.431 4.604 4.170 0.005 0.000 0.289 413 I C 0.073 176.091 176.117 -0.165 0.000 1.010 413 I CA -0.935 60.258 61.300 -0.177 0.000 1.098 413 I CB 2.275 40.075 38.000 -0.332 0.000 1.266 413 I HN 0.874 nan 8.210 nan 0.000 0.434 414 G N 5.353 113.849 108.800 -0.507 0.000 2.367 414 G HA2 0.693 4.656 3.960 0.005 0.000 0.314 414 G HA3 0.693 4.656 3.960 0.005 0.000 0.314 414 G C -1.268 173.118 174.900 -0.857 0.000 1.130 414 G CA -0.207 44.369 45.100 -0.873 0.000 0.864 414 G HN 0.337 nan 8.290 nan 0.000 0.486 415 F N 0.625 120.271 119.950 -0.507 0.000 2.540 415 F HA 0.729 5.259 4.527 0.006 0.000 0.317 415 F C 0.440 176.089 175.800 -0.251 0.000 1.104 415 F CA -0.482 57.324 58.000 -0.323 0.000 0.913 415 F CB 2.694 41.562 39.000 -0.219 0.000 1.170 415 F HN 0.717 nan 8.300 nan 0.000 0.450 416 A N 1.508 124.363 122.820 0.057 0.000 2.594 416 A HA 0.766 5.089 4.320 0.005 0.000 0.291 416 A C -1.468 176.328 177.584 0.353 0.000 1.105 416 A CA -0.845 51.273 52.037 0.135 0.000 0.694 416 A CB 1.138 20.082 19.000 -0.094 0.000 1.291 416 A HN 0.436 nan 8.150 nan 0.000 0.410 417 V N 1.889 121.998 119.914 0.325 0.000 2.529 417 V HA 0.318 4.441 4.120 0.005 0.000 0.292 417 V C 1.152 177.365 176.094 0.198 0.000 1.028 417 V CA 0.576 63.031 62.300 0.259 0.000 1.074 417 V CB 0.892 32.739 31.823 0.041 0.000 0.958 417 V HN 0.963 nan 8.190 nan 0.000 0.481 418 S N 4.397 120.210 115.700 0.188 0.000 2.617 418 S HA 0.488 4.961 4.470 0.005 0.000 0.269 418 S C 1.342 176.031 174.600 0.148 0.000 1.292 418 S CA -0.076 58.234 58.200 0.183 0.000 1.010 418 S CB 1.567 64.870 63.200 0.170 0.000 0.944 418 S HN 0.988 nan 8.310 nan 0.000 0.536 419 A N 1.509 124.391 122.820 0.103 0.000 2.172 419 A HA 0.004 4.327 4.320 0.005 0.000 0.216 419 A C 1.724 179.380 177.584 0.121 0.000 1.154 419 A CA 1.145 53.236 52.037 0.091 0.000 0.701 419 A CB -1.313 17.700 19.000 0.021 0.000 0.789 419 A HN 1.294 nan 8.150 nan 0.000 0.465 420 c N -0.200 118.462 118.600 0.104 0.000 2.548 420 c HA 0.432 5.005 4.570 0.005 0.000 0.297 420 c C 0.755 174.857 174.090 0.019 0.000 1.422 420 c CA -0.693 55.666 56.329 0.050 0.000 1.785 420 c CB -2.150 40.375 42.510 0.025 0.000 2.593 420 c HN 0.634 nan 8.230 nan 0.000 0.545 421 H N -0.023 119.029 119.070 -0.031 0.000 2.836 421 H HA 0.415 4.974 4.556 0.005 0.000 0.368 421 H C -0.578 174.749 175.328 -0.002 0.000 1.164 421 H CA 0.049 56.046 56.048 -0.085 0.000 1.425 421 H CB 0.586 30.287 29.762 -0.101 0.000 1.414 421 H HN 0.214 nan 8.280 nan 0.000 0.614 422 V N 5.028 124.849 119.914 -0.155 0.000 2.530 422 V HA 0.210 4.333 4.120 0.005 0.000 0.282 422 V C 0.424 176.473 176.094 -0.075 0.000 1.048 422 V CA 0.022 62.211 62.300 -0.185 0.000 0.997 422 V CB 0.312 32.016 31.823 -0.198 0.000 0.987 422 V HN 1.072 nan 8.190 nan 0.000 0.477 423 H N 2.351 121.228 119.070 -0.323 0.000 3.094 423 H HA 0.514 5.073 4.556 0.005 0.000 0.335 423 H C -1.466 173.736 175.328 -0.209 0.000 1.254 423 H CA -1.015 54.911 56.048 -0.203 0.000 1.240 423 H CB 1.810 31.490 29.762 -0.137 0.000 1.936 423 H HN 0.666 nan 8.280 nan 0.000 0.536 424 D N 0.494 120.773 120.400 -0.202 0.000 2.636 424 D HA 0.098 4.741 4.640 0.005 0.000 0.236 424 D C 1.213 177.438 176.300 -0.125 0.000 1.176 424 D CA -0.337 53.520 54.000 -0.238 0.000 1.081 424 D CB 0.502 41.203 40.800 -0.165 0.000 1.213 424 D HN 0.586 nan 8.370 nan 0.000 0.633 425 E N -0.563 119.502 120.200 -0.225 0.000 2.481 425 E HA -0.003 4.350 4.350 0.005 0.000 0.195 425 E C 0.880 177.211 176.600 -0.450 0.000 1.047 425 E CA 0.531 56.715 56.400 -0.360 0.000 0.867 425 E CB -0.291 29.085 29.700 -0.539 0.000 0.858 425 E HN 0.502 nan 8.360 nan 0.000 0.513 426 F N 0.704 120.672 119.950 0.030 0.000 2.553 426 F HA 0.353 4.883 4.527 0.005 0.000 0.282 426 F C 1.475 177.305 175.800 0.049 0.000 1.089 426 F CA -0.236 57.788 58.000 0.039 0.000 1.411 426 F CB 0.558 39.581 39.000 0.039 0.000 1.125 426 F HN -0.235 nan 8.300 nan 0.000 0.610 427 R N -0.797 119.833 120.500 0.218 0.000 2.867 427 R HA 0.632 4.975 4.340 0.005 0.000 0.268 427 R C -1.039 175.343 176.300 0.137 0.000 1.014 427 R CA -0.667 55.529 56.100 0.160 0.000 0.946 427 R CB 2.137 32.525 30.300 0.146 0.000 1.208 427 R HN -0.179 nan 8.270 nan 0.000 0.477 428 T N -0.407 114.228 114.554 0.135 0.000 2.923 428 T HA 0.565 4.918 4.350 0.005 0.000 0.311 428 T C -1.160 173.626 174.700 0.142 0.000 1.183 428 T CA -0.443 61.759 62.100 0.169 0.000 1.020 428 T CB 1.512 70.492 68.868 0.185 0.000 1.165 428 T HN 0.688 nan 8.240 nan 0.000 0.482 429 A N 2.128 125.036 122.820 0.146 0.000 2.466 429 A HA 0.745 5.068 4.320 0.005 0.000 0.238 429 A C 0.493 178.181 177.584 0.175 0.000 1.074 429 A CA 0.272 52.383 52.037 0.123 0.000 0.774 429 A CB -0.346 18.615 19.000 -0.065 0.000 1.015 429 A HN 1.566 nan 8.150 nan 0.000 0.498 430 A N 0.699 123.677 122.820 0.264 0.000 2.606 430 A HA 0.657 4.980 4.320 0.005 0.000 0.293 430 A C -1.237 176.492 177.584 0.242 0.000 1.082 430 A CA -0.420 51.745 52.037 0.212 0.000 0.685 430 A CB 1.420 20.488 19.000 0.112 0.000 1.284 430 A HN 1.403 nan 8.150 nan 0.000 0.408 431 V N 1.531 121.542 119.914 0.162 0.000 2.443 431 V HA 0.561 4.684 4.120 0.005 0.000 0.293 431 V C -0.556 175.514 176.094 -0.040 0.000 1.021 431 V CA -0.291 62.037 62.300 0.048 0.000 0.848 431 V CB 1.171 33.066 31.823 0.119 0.000 0.998 431 V HN 0.937 nan 8.190 nan 0.000 0.424 432 E N 2.447 122.530 120.200 -0.194 0.000 2.340 432 E HA 0.854 5.207 4.350 0.005 0.000 0.273 432 E C -0.059 176.217 176.600 -0.539 0.000 0.891 432 E CA -0.682 55.575 56.400 -0.237 0.000 0.757 432 E CB 2.954 32.649 29.700 -0.008 0.000 1.231 432 E HN 0.882 nan 8.360 nan 0.000 0.439 433 G N 1.465 109.799 108.800 -0.777 0.000 2.430 433 G HA2 0.439 4.402 3.960 0.005 0.000 0.300 433 G HA3 0.439 4.402 3.960 0.005 0.000 0.300 433 G C -2.943 171.654 174.900 -0.505 0.000 1.330 433 G CA -0.755 43.741 45.100 -1.008 0.000 0.813 433 G HN 0.375 nan 8.290 nan 0.000 0.487 434 P HA 0.734 nan 4.420 nan 0.000 0.281 434 P C -1.497 175.512 177.300 -0.484 0.000 1.264 434 P CA -0.470 62.479 63.100 -0.252 0.000 0.824 434 P CB 1.358 33.143 31.700 0.142 0.000 1.092 435 F N -0.703 119.264 119.950 0.028 0.000 2.546 435 F HA 0.446 4.976 4.527 0.005 0.000 0.320 435 F C 0.088 175.926 175.800 0.063 0.000 1.076 435 F CA -0.879 57.159 58.000 0.063 0.000 0.928 435 F CB 2.154 41.232 39.000 0.129 0.000 1.189 435 F HN -0.064 nan 8.300 nan 0.000 0.465 436 V N 1.424 121.470 119.914 0.219 0.000 2.555 436 V HA 0.564 4.687 4.120 0.005 0.000 0.302 436 V C -0.441 175.712 176.094 0.098 0.000 1.038 436 V CA -0.593 61.787 62.300 0.132 0.000 0.887 436 V CB 2.122 33.999 31.823 0.090 0.000 0.991 436 V HN 0.809 nan 8.190 nan 0.000 0.434 437 T N 3.340 117.935 114.554 0.067 0.000 2.829 437 T HA 0.527 4.880 4.350 0.005 0.000 0.280 437 T C 0.933 175.650 174.700 0.028 0.000 0.999 437 T CA 0.053 62.171 62.100 0.031 0.000 0.983 437 T CB 1.633 70.508 68.868 0.011 0.000 0.968 437 T HN 0.652 nan 8.240 nan 0.000 0.446 438 L N 0.871 122.105 121.223 0.017 0.000 2.341 438 L HA 0.257 4.600 4.340 0.005 0.000 0.214 438 L C 1.105 177.981 176.870 0.011 0.000 1.115 438 L CA 0.953 55.802 54.840 0.016 0.000 0.820 438 L CB -0.792 41.274 42.059 0.011 0.000 0.944 438 L HN 0.749 nan 8.230 nan 0.000 0.452 439 D N -0.466 119.937 120.400 0.005 0.000 2.390 439 D HA 0.205 4.848 4.640 0.005 0.000 0.249 439 D C 0.828 177.134 176.300 0.009 0.000 1.144 439 D CA -0.082 53.920 54.000 0.002 0.000 0.880 439 D CB 1.171 41.968 40.800 -0.005 0.000 1.182 439 D HN 0.455 nan 8.370 nan 0.000 0.451 440 M N 1.982 121.587 119.600 0.008 0.000 2.431 440 M HA 0.050 4.533 4.480 0.005 0.000 0.237 440 M C 0.746 177.053 176.300 0.010 0.000 1.130 440 M CA -0.150 55.157 55.300 0.012 0.000 1.002 440 M CB 0.148 32.754 32.600 0.010 0.000 1.524 440 M HN 0.425 nan 8.290 nan 0.000 0.482 441 E N 2.235 122.438 120.200 0.005 0.000 2.413 441 E HA -0.065 4.288 4.350 0.005 0.000 0.263 441 E C -0.728 175.880 176.600 0.013 0.000 1.015 441 E CA 0.010 56.411 56.400 0.002 0.000 0.916 441 E CB 0.683 30.379 29.700 -0.006 0.000 0.947 441 E HN 0.064 nan 8.360 nan 0.000 0.440 442 D N 2.874 123.281 120.400 0.013 0.000 2.308 442 D HA 0.048 4.691 4.640 0.005 0.000 0.251 442 D C -0.148 176.171 176.300 0.032 0.000 1.127 442 D CA -0.441 53.574 54.000 0.026 0.000 0.876 442 D CB 0.759 41.571 40.800 0.021 0.000 1.176 442 D HN 0.390 nan 8.370 nan 0.000 0.446 443 c N 3.422 122.055 118.600 0.054 0.000 2.618 443 c HA 0.360 4.933 4.570 0.005 0.000 0.264 443 c C 1.390 175.545 174.090 0.108 0.000 1.334 443 c CA -0.128 56.245 56.329 0.074 0.000 1.731 443 c CB -1.007 41.558 42.510 0.093 0.000 1.852 443 c HN 0.701 nan 8.230 nan 0.000 0.566 444 G N -1.026 107.835 108.800 0.101 0.000 2.441 444 G HA2 0.164 4.127 3.960 0.005 0.000 0.243 444 G HA3 0.164 4.127 3.960 0.005 0.000 0.243 444 G C 0.197 175.187 174.900 0.150 0.000 1.281 444 G CA 0.024 45.205 45.100 0.135 0.000 0.854 444 G HN 0.472 nan 8.290 nan 0.000 0.560 445 Y N 2.304 122.660 120.300 0.093 0.000 2.286 445 Y HA 0.032 4.585 4.550 0.005 0.000 0.293 445 Y C 1.373 177.321 175.900 0.079 0.000 1.124 445 Y CA 0.896 59.055 58.100 0.098 0.000 1.178 445 Y CB 0.255 38.814 38.460 0.165 0.000 1.010 445 Y HN 0.447 nan 8.280 nan 0.000 0.536 446 N N 0.080 118.871 118.700 0.152 0.000 2.478 446 N HA 0.566 5.309 4.740 0.005 0.000 0.275 446 N C -0.237 175.272 175.510 -0.000 0.000 1.221 446 N CA 0.822 53.900 53.050 0.047 0.000 0.979 446 N CB 1.339 39.899 38.487 0.122 0.000 1.202 446 N HN 0.189 nan 8.380 nan 0.000 0.564 447 I N 0.000 120.557 120.570 -0.021 0.000 2.984 447 I HA 0.000 4.173 4.170 0.005 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