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 2vnn_1_A DATA FIRST_RESID 62 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PQVTVRANIA DATA SEQUENCE AITESDKFFI QGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGXXXX XXXXXXXASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.673 176.600 0.122 0.000 1.382 62 E CA 0.000 56.460 56.400 0.099 0.000 0.976 62 E CB 0.000 29.755 29.700 0.091 0.000 0.812 63 M N 1.517 121.178 119.600 0.100 0.000 2.516 63 M HA 0.257 4.740 4.480 0.005 0.000 0.259 63 M C 0.280 176.629 176.300 0.081 0.000 1.146 63 M CA 0.116 55.480 55.300 0.106 0.000 1.122 63 M CB 1.067 33.734 32.600 0.112 0.000 1.341 63 M HN -0.076 nan 8.290 nan 0.000 0.478 64 V N 2.457 122.410 119.914 0.064 0.000 2.694 64 V HA -0.117 4.006 4.120 0.005 0.000 0.306 64 V C 0.647 176.752 176.094 0.019 0.000 1.054 64 V CA 0.787 63.114 62.300 0.044 0.000 1.161 64 V CB 0.366 32.208 31.823 0.031 0.000 0.916 64 V HN 0.557 nan 8.190 nan 0.000 0.490 65 D N 2.783 123.190 120.400 0.012 0.000 2.945 65 D HA -0.182 4.462 4.640 0.005 0.000 0.225 65 D C 1.015 177.287 176.300 -0.047 0.000 1.158 65 D CA 1.125 55.116 54.000 -0.014 0.000 0.805 65 D CB -0.863 39.923 40.800 -0.022 0.000 1.098 65 D HN 0.907 nan 8.370 nan 0.000 0.426 66 N N -0.012 118.673 118.700 -0.025 0.000 2.461 66 N HA -0.009 4.734 4.740 0.005 0.000 0.188 66 N C 0.471 175.963 175.510 -0.030 0.000 1.134 66 N CA 0.269 53.295 53.050 -0.039 0.000 0.878 66 N CB -0.079 38.433 38.487 0.042 0.000 0.972 66 N HN 0.393 nan 8.380 nan 0.000 0.456 67 L N 0.338 121.542 121.223 -0.032 0.000 2.325 67 L HA 0.553 4.896 4.340 0.005 0.000 0.278 67 L C 0.405 177.197 176.870 -0.129 0.000 1.023 67 L CA -0.875 53.930 54.840 -0.058 0.000 0.811 67 L CB 1.543 43.616 42.059 0.023 0.000 1.249 67 L HN -0.075 nan 8.230 nan 0.000 0.431 68 R N 1.122 121.384 120.500 -0.397 0.000 2.930 68 R HA 0.901 5.244 4.340 0.005 0.000 0.257 68 R C -0.465 175.375 176.300 -0.768 0.000 1.107 68 R CA -0.894 54.904 56.100 -0.503 0.000 0.999 68 R CB 2.170 32.173 30.300 -0.495 0.000 1.209 68 R HN 0.832 nan 8.270 nan 0.000 0.486 69 G N 0.208 108.716 108.800 -0.487 0.000 2.349 69 G HA2 0.292 4.256 3.960 0.005 0.000 0.294 69 G HA3 0.292 4.256 3.960 0.005 0.000 0.294 69 G C -1.701 173.108 174.900 -0.152 0.000 1.380 69 G CA -0.737 44.165 45.100 -0.331 0.000 0.811 69 G HN 0.198 nan 8.290 nan 0.000 0.519 70 K N 0.393 120.748 120.400 -0.076 0.000 2.259 70 K HA 0.598 4.921 4.320 0.005 0.000 0.252 70 K C 0.103 176.633 176.600 -0.117 0.000 0.936 70 K CA -0.614 55.634 56.287 -0.065 0.000 0.810 70 K CB 2.099 34.598 32.500 -0.003 0.000 1.143 70 K HN 0.547 nan 8.250 nan 0.000 0.427 71 S N 0.672 116.316 115.700 -0.094 0.000 2.593 71 S HA 0.084 4.557 4.470 0.005 0.000 0.300 71 S C 1.222 175.804 174.600 -0.029 0.000 1.267 71 S CA 1.581 59.743 58.200 -0.064 0.000 1.065 71 S CB -0.375 62.813 63.200 -0.019 0.000 0.807 71 S HN 0.876 nan 8.310 nan 0.000 0.499 72 G N 3.938 112.733 108.800 -0.009 0.000 2.184 72 G HA2 -0.251 3.712 3.960 0.005 0.000 0.264 72 G HA3 -0.251 3.712 3.960 0.005 0.000 0.264 72 G C 0.335 175.257 174.900 0.037 0.000 0.975 72 G CA 0.712 45.827 45.100 0.024 0.000 0.642 72 G HN 0.764 nan 8.290 nan 0.000 0.536 73 Q N -0.382 119.438 119.800 0.033 0.000 2.135 73 Q HA 0.475 4.819 4.340 0.005 0.000 0.222 73 Q C 1.002 177.123 176.000 0.202 0.000 0.808 73 Q CA 0.167 56.050 55.803 0.135 0.000 1.049 73 Q CB 1.440 30.256 28.738 0.131 0.000 1.168 73 Q HN 1.669 nan 8.270 nan 0.000 0.483 74 G N 0.813 109.634 108.800 0.035 0.000 2.756 74 G HA2 -0.255 3.708 3.960 0.005 0.000 0.678 74 G HA3 -0.255 3.708 3.960 0.005 0.000 0.678 74 G C -1.330 173.499 174.900 -0.119 0.000 1.349 74 G CA -0.914 44.183 45.100 -0.005 0.000 0.847 74 G HN 0.157 nan 8.290 nan 0.000 0.548 75 Y N -0.092 120.171 120.300 -0.061 0.000 2.393 75 Y HA 0.694 5.247 4.550 0.005 0.000 0.341 75 Y C 0.485 176.336 175.900 -0.081 0.000 0.988 75 Y CA -0.422 57.620 58.100 -0.097 0.000 1.078 75 Y CB 2.091 40.490 38.460 -0.102 0.000 1.203 75 Y HN 0.856 nan 8.280 nan 0.000 0.453 76 Y N 0.050 120.399 120.300 0.082 0.000 2.545 76 Y HA 0.837 5.390 4.550 0.005 0.000 0.348 76 Y C -1.721 174.209 175.900 0.050 0.000 1.002 76 Y CA -1.761 56.356 58.100 0.028 0.000 1.039 76 Y CB 0.960 39.466 38.460 0.077 0.000 1.271 76 Y HN 0.432 nan 8.280 nan 0.000 0.467 77 V N 2.118 122.164 119.914 0.220 0.000 2.715 77 V HA 0.378 4.501 4.120 0.005 0.000 0.310 77 V C -0.609 175.601 176.094 0.193 0.000 1.054 77 V CA -0.860 61.525 62.300 0.142 0.000 0.928 77 V CB 1.739 33.583 31.823 0.035 0.000 1.007 77 V HN 0.978 nan 8.190 nan 0.000 0.437 78 E N 5.277 125.591 120.200 0.190 0.000 2.316 78 E HA 0.413 4.767 4.350 0.005 0.000 0.275 78 E C -0.776 175.883 176.600 0.098 0.000 1.029 78 E CA -0.115 56.389 56.400 0.173 0.000 0.871 78 E CB 0.762 30.594 29.700 0.220 0.000 1.022 78 E HN 0.641 nan 8.360 nan 0.000 0.418 79 M N 2.055 121.695 119.600 0.066 0.000 2.658 79 M HA 0.333 4.816 4.480 0.005 0.000 0.295 79 M C -0.482 175.839 176.300 0.035 0.000 1.248 79 M CA -0.951 54.361 55.300 0.020 0.000 0.843 79 M CB 2.409 34.994 32.600 -0.025 0.000 1.749 79 M HN 0.544 nan 8.290 nan 0.000 0.464 80 T N -0.809 113.761 114.554 0.027 0.000 2.887 80 T HA 0.836 5.189 4.350 0.005 0.000 0.288 80 T C -0.978 173.744 174.700 0.036 0.000 1.021 80 T CA -0.731 61.388 62.100 0.031 0.000 1.000 80 T CB 1.658 70.543 68.868 0.029 0.000 1.034 80 T HN 0.438 nan 8.240 nan 0.000 0.467 81 V N 1.683 121.603 119.914 0.011 0.000 2.686 81 V HA 0.860 4.983 4.120 0.005 0.000 0.306 81 V C 0.724 176.845 176.094 0.046 0.000 1.065 81 V CA 0.337 62.617 62.300 -0.033 0.000 0.894 81 V CB 0.907 32.548 31.823 -0.303 0.000 1.004 81 V HN 1.690 nan 8.190 nan 0.000 0.424 82 G N 4.058 112.925 108.800 0.111 0.000 2.661 82 G HA2 0.049 4.012 3.960 0.005 0.000 0.685 82 G HA3 0.049 4.012 3.960 0.005 0.000 0.685 82 G C -0.551 174.423 174.900 0.123 0.000 1.298 82 G CA -0.316 44.896 45.100 0.187 0.000 0.855 82 G HN 1.067 nan 8.290 nan 0.000 0.560 83 S N 2.235 118.006 115.700 0.117 0.000 2.707 83 S HA 0.715 5.188 4.470 0.005 0.000 0.303 83 S C -2.307 172.333 174.600 0.066 0.000 1.132 83 S CA -0.712 57.536 58.200 0.079 0.000 1.046 83 S CB 2.711 65.954 63.200 0.072 0.000 1.004 83 S HN 0.806 nan 8.310 nan 0.000 0.483 84 P HA 0.260 nan 4.420 nan 0.000 0.272 84 P C -2.826 174.503 177.300 0.049 0.000 1.230 84 P CA -1.527 61.597 63.100 0.040 0.000 0.788 84 P CB -0.698 31.018 31.700 0.026 0.000 0.949 85 P HA 0.103 nan 4.420 nan 0.000 0.271 85 P C -0.646 176.678 177.300 0.038 0.000 1.220 85 P CA 0.361 63.487 63.100 0.044 0.000 0.768 85 P CB 0.469 32.188 31.700 0.032 0.000 0.848 86 Q N 1.455 121.284 119.800 0.049 0.000 2.314 86 Q HA 0.311 4.654 4.340 0.005 0.000 0.259 86 Q C -0.133 175.884 176.000 0.027 0.000 0.951 86 Q CA -0.454 55.372 55.803 0.039 0.000 0.909 86 Q CB 1.086 29.868 28.738 0.074 0.000 1.236 86 Q HN 0.353 nan 8.270 nan 0.000 0.444 87 T N 3.883 118.449 114.554 0.020 0.000 2.832 87 T HA 0.456 4.809 4.350 0.005 0.000 0.296 87 T C -0.220 174.495 174.700 0.025 0.000 0.968 87 T CA -0.138 61.978 62.100 0.027 0.000 1.107 87 T CB 0.232 69.119 68.868 0.032 0.000 0.916 87 T HN 0.325 nan 8.240 nan 0.000 0.517 88 L N 3.454 124.699 121.223 0.036 0.000 2.409 88 L HA 0.476 4.819 4.340 0.005 0.000 0.262 88 L C -0.036 176.870 176.870 0.060 0.000 0.992 88 L CA -1.024 53.839 54.840 0.038 0.000 0.817 88 L CB 2.262 44.341 42.059 0.033 0.000 1.350 88 L HN 0.560 nan 8.230 nan 0.000 0.411 89 N N 2.480 121.201 118.700 0.036 0.000 2.434 89 N HA 0.543 5.286 4.740 0.005 0.000 0.272 89 N C -1.202 174.370 175.510 0.103 0.000 1.040 89 N CA -0.549 52.525 53.050 0.040 0.000 0.956 89 N CB 1.387 39.723 38.487 -0.252 0.000 1.108 89 N HN 0.247 nan 8.380 nan 0.000 0.481 90 I N 2.974 123.641 120.570 0.162 0.000 2.447 90 I HA 0.214 4.387 4.170 0.005 0.000 0.287 90 I C -0.119 176.031 176.117 0.055 0.000 1.023 90 I CA -0.652 60.721 61.300 0.123 0.000 1.083 90 I CB 1.587 39.651 38.000 0.106 0.000 1.245 90 I HN 0.483 nan 8.210 nan 0.000 0.434 91 L N 7.617 128.751 121.223 -0.149 0.000 2.462 91 L HA 0.196 4.539 4.340 0.005 0.000 0.272 91 L C 0.144 176.886 176.870 -0.214 0.000 1.166 91 L CA -0.285 54.347 54.840 -0.348 0.000 0.880 91 L CB 0.822 42.276 42.059 -1.007 0.000 1.142 91 L HN 0.500 nan 8.230 nan 0.000 0.473 92 V N 1.665 121.490 119.914 -0.148 0.000 2.368 92 V HA 0.384 4.507 4.120 0.005 0.000 0.266 92 V C -0.458 175.534 176.094 -0.169 0.000 1.045 92 V CA -0.555 61.645 62.300 -0.168 0.000 0.899 92 V CB 1.063 32.786 31.823 -0.167 0.000 1.006 92 V HN 0.765 nan 8.190 nan 0.000 0.470 93 D N 4.054 124.352 120.400 -0.169 0.000 2.454 93 D HA 0.299 4.942 4.640 0.005 0.000 0.247 93 D C 1.234 177.482 176.300 -0.087 0.000 1.129 93 D CA 0.188 54.118 54.000 -0.116 0.000 0.877 93 D CB 1.881 42.622 40.800 -0.098 0.000 1.082 93 D HN 0.791 nan 8.370 nan 0.000 0.537 94 T N -0.185 114.314 114.554 -0.093 0.000 3.160 94 T HA 0.111 4.464 4.350 0.005 0.000 0.257 94 T C 1.495 176.314 174.700 0.198 0.000 1.147 94 T CA 0.366 62.458 62.100 -0.014 0.000 1.064 94 T CB 0.149 68.839 68.868 -0.297 0.000 0.949 94 T HN 0.287 nan 8.240 nan 0.000 0.526 95 G N 0.716 109.599 108.800 0.139 0.000 3.189 95 G HA2 0.447 4.411 3.960 0.005 0.000 0.225 95 G HA3 0.447 4.411 3.960 0.005 0.000 0.225 95 G C 0.326 175.362 174.900 0.227 0.000 1.159 95 G CA 0.138 45.368 45.100 0.217 0.000 0.763 95 G HN 0.780 nan 8.290 nan 0.000 0.549 96 S N -2.048 113.736 115.700 0.140 0.000 2.752 96 S HA 0.646 5.119 4.470 0.005 0.000 0.284 96 S C -0.067 174.573 174.600 0.067 0.000 1.189 96 S CA -0.214 58.059 58.200 0.122 0.000 0.835 96 S CB 1.694 65.072 63.200 0.296 0.000 1.192 96 S HN -0.069 nan 8.310 nan 0.000 0.506 97 S N 0.047 115.790 115.700 0.072 0.000 2.847 97 S HA 0.387 4.860 4.470 0.005 0.000 0.254 97 S C -0.612 174.074 174.600 0.143 0.000 1.039 97 S CA -0.429 57.813 58.200 0.070 0.000 1.113 97 S CB -0.330 62.879 63.200 0.016 0.000 1.092 97 S HN 0.670 nan 8.310 nan 0.000 0.620 98 N N 1.317 120.142 118.700 0.208 0.000 2.421 98 N HA 0.443 5.186 4.740 0.005 0.000 0.285 98 N C -1.253 174.463 175.510 0.343 0.000 1.027 98 N CA -0.405 52.816 53.050 0.285 0.000 0.918 98 N CB 1.010 39.718 38.487 0.369 0.000 1.152 98 N HN 0.282 nan 8.380 nan 0.000 0.485 99 F N 2.244 122.269 119.950 0.124 0.000 2.411 99 F HA 0.641 5.171 4.527 0.004 0.000 0.355 99 F C -0.320 175.478 175.800 -0.003 0.000 1.117 99 F CA -0.647 57.377 58.000 0.041 0.000 1.139 99 F CB 0.386 39.408 39.000 0.037 0.000 1.120 99 F HN 0.446 nan 8.300 nan 0.000 0.493 100 A N 5.896 128.569 122.820 -0.245 0.000 2.486 100 A HA 0.723 5.046 4.320 0.005 0.000 0.300 100 A C -1.491 175.821 177.584 -0.454 0.000 1.048 100 A CA -0.540 51.173 52.037 -0.540 0.000 0.696 100 A CB 1.682 20.100 19.000 -0.970 0.000 1.278 100 A HN 0.955 nan 8.150 nan 0.000 0.405 101 V N -0.414 119.257 119.914 -0.404 0.000 2.841 101 V HA 0.917 5.040 4.120 0.005 0.000 0.310 101 V C 0.432 176.540 176.094 0.022 0.000 1.090 101 V CA -0.266 61.947 62.300 -0.145 0.000 0.930 101 V CB 1.212 32.887 31.823 -0.248 0.000 1.014 101 V HN 1.780 nan 8.190 nan 0.000 0.425 102 G N 1.803 110.715 108.800 0.185 0.000 2.265 102 G HA2 0.496 4.459 3.960 0.005 0.000 0.240 102 G HA3 0.496 4.459 3.960 0.005 0.000 0.240 102 G C 0.544 175.535 174.900 0.152 0.000 1.270 102 G CA 0.239 45.425 45.100 0.143 0.000 0.901 102 G HN 2.028 nan 8.290 nan 0.000 0.507 103 A N 1.275 124.160 122.820 0.108 0.000 2.630 103 A HA 0.781 5.105 4.320 0.005 0.000 0.287 103 A C 0.635 178.208 177.584 -0.018 0.000 1.040 103 A CA 0.823 52.948 52.037 0.146 0.000 0.971 103 A CB 0.134 19.187 19.000 0.088 0.000 1.241 103 A HN 1.959 nan 8.150 nan 0.000 0.558 104 A N -0.024 122.611 122.820 -0.308 0.000 2.606 104 A HA 0.766 5.089 4.320 0.005 0.000 0.293 104 A C -3.330 173.705 177.584 -0.914 0.000 1.082 104 A CA -1.410 50.242 52.037 -0.643 0.000 0.685 104 A CB 0.549 19.395 19.000 -0.256 0.000 1.284 104 A HN 0.003 nan 8.150 nan 0.000 0.408 105 P HA 0.260 nan 4.420 nan 0.000 0.266 105 P C -0.803 176.354 177.300 -0.238 0.000 1.195 105 P CA 0.609 63.376 63.100 -0.555 0.000 0.768 105 P CB 0.215 31.729 31.700 -0.310 0.000 0.838 106 H N 2.890 121.796 119.070 -0.275 0.000 3.038 106 H HA 0.213 4.772 4.556 0.005 0.000 0.362 106 H C -2.148 173.036 175.328 -0.241 0.000 1.167 106 H CA -1.864 54.041 56.048 -0.238 0.000 1.197 106 H CB 2.098 31.717 29.762 -0.238 0.000 1.840 106 H HN 0.137 nan 8.280 nan 0.000 0.540 107 P HA -0.064 nan 4.420 nan 0.000 0.218 107 P C 0.803 178.090 177.300 -0.021 0.000 1.146 107 P CA 1.353 64.227 63.100 -0.376 0.000 0.813 107 P CB -0.035 31.274 31.700 -0.652 0.000 0.778 108 F N -2.136 117.872 119.950 0.097 0.000 2.695 108 F HA 0.202 4.732 4.527 0.005 0.000 0.303 108 F C 0.921 176.518 175.800 -0.340 0.000 1.091 108 F CA -0.669 57.284 58.000 -0.079 0.000 1.300 108 F CB 0.231 39.219 39.000 -0.020 0.000 1.071 108 F HN -0.234 nan 8.300 nan 0.000 0.578 109 L N 0.401 121.539 121.223 -0.143 0.000 2.264 109 L HA 0.231 4.574 4.340 0.005 0.000 0.289 109 L C 0.911 177.694 176.870 -0.145 0.000 1.044 109 L CA -0.286 54.368 54.840 -0.309 0.000 0.807 109 L CB 1.059 42.922 42.059 -0.326 0.000 1.192 109 L HN 0.198 nan 8.230 nan 0.000 0.425 110 H N 2.971 121.992 119.070 -0.081 0.000 2.462 110 H HA 0.019 4.578 4.556 0.005 0.000 0.292 110 H C 0.291 175.605 175.328 -0.022 0.000 1.049 110 H CA 0.445 56.466 56.048 -0.046 0.000 1.334 110 H CB 0.273 29.993 29.762 -0.070 0.000 1.404 110 H HN 0.510 nan 8.280 nan 0.000 0.544 111 R N -0.718 119.831 120.500 0.082 0.000 2.733 111 R HA 0.336 4.679 4.340 0.005 0.000 0.272 111 R C -1.964 174.388 176.300 0.086 0.000 1.029 111 R CA -1.077 55.042 56.100 0.032 0.000 0.888 111 R CB 1.415 31.698 30.300 -0.028 0.000 1.251 111 R HN 0.106 nan 8.270 nan 0.000 0.464 112 Y N -2.141 118.136 120.300 -0.037 0.000 2.638 112 Y HA 0.497 5.050 4.550 0.006 0.000 0.335 112 Y C -1.627 174.303 175.900 0.051 0.000 1.155 112 Y CA -1.674 56.411 58.100 -0.026 0.000 1.046 112 Y CB 0.725 39.148 38.460 -0.062 0.000 1.303 112 Y HN 0.600 nan 8.280 nan 0.000 0.460 113 Y N 2.880 123.212 120.300 0.053 0.000 2.465 113 Y HA 0.303 4.855 4.550 0.004 0.000 0.331 113 Y C -0.497 175.398 175.900 -0.010 0.000 1.102 113 Y CA -0.635 57.447 58.100 -0.029 0.000 1.358 113 Y CB 0.835 39.273 38.460 -0.037 0.000 1.213 113 Y HN 0.714 nan 8.280 nan 0.000 0.525 114 Q N 7.293 126.974 119.800 -0.199 0.000 2.506 114 Q HA 0.273 4.616 4.340 0.005 0.000 0.242 114 Q C 0.926 176.620 176.000 -0.510 0.000 1.060 114 Q CA -0.438 55.184 55.803 -0.303 0.000 0.826 114 Q CB 1.018 29.625 28.738 -0.219 0.000 1.169 114 Q HN 0.810 nan 8.270 nan 0.000 0.521 115 R N 1.140 121.154 120.500 -0.811 0.000 2.105 115 R HA -0.201 4.143 4.340 0.005 0.000 0.239 115 R C 2.168 178.171 176.300 -0.494 0.000 1.135 115 R CA 1.524 57.032 56.100 -0.986 0.000 0.967 115 R CB 0.087 29.584 30.300 -1.338 0.000 0.861 115 R HN 0.602 nan 8.270 nan 0.000 0.442 116 Q N 1.069 120.679 119.800 -0.317 0.000 2.291 116 Q HA -0.155 4.188 4.340 0.005 0.000 0.206 116 Q C 1.502 177.447 176.000 -0.091 0.000 0.976 116 Q CA 1.490 57.203 55.803 -0.150 0.000 0.875 116 Q CB -0.126 28.548 28.738 -0.105 0.000 0.927 116 Q HN 0.441 nan 8.270 nan 0.000 0.450 117 L N 0.863 122.021 121.223 -0.108 0.000 2.592 117 L HA 0.219 4.562 4.340 0.005 0.000 0.227 117 L C 0.867 177.733 176.870 -0.006 0.000 1.127 117 L CA -0.133 54.676 54.840 -0.050 0.000 0.884 117 L CB 0.381 42.406 42.059 -0.057 0.000 1.065 117 L HN -0.001 nan 8.230 nan 0.000 0.457 118 S N -0.580 115.123 115.700 0.005 0.000 2.438 118 S HA 0.180 4.653 4.470 0.005 0.000 0.316 118 S C 1.188 175.860 174.600 0.120 0.000 1.084 118 S CA -0.461 57.793 58.200 0.091 0.000 1.107 118 S CB 1.260 64.568 63.200 0.179 0.000 0.981 118 S HN 0.303 nan 8.310 nan 0.000 0.466 119 S N 3.077 118.835 115.700 0.097 0.000 2.453 119 S HA -0.094 4.379 4.470 0.005 0.000 0.231 119 S C 1.478 176.141 174.600 0.105 0.000 1.005 119 S CA 1.200 59.453 58.200 0.089 0.000 0.949 119 S CB -0.732 62.504 63.200 0.060 0.000 0.774 119 S HN 0.839 nan 8.310 nan 0.000 0.510 120 T N -2.300 112.331 114.554 0.128 0.000 3.086 120 T HA 0.205 4.558 4.350 0.005 0.000 0.250 120 T C 0.343 175.136 174.700 0.156 0.000 1.074 120 T CA -0.539 61.632 62.100 0.117 0.000 0.988 120 T CB -0.737 68.194 68.868 0.105 0.000 0.988 120 T HN 0.455 nan 8.240 nan 0.000 0.530 121 Y N 3.098 123.450 120.300 0.087 0.000 2.610 121 Y HA 0.366 4.918 4.550 0.004 0.000 0.332 121 Y C 0.434 176.375 175.900 0.068 0.000 1.201 121 Y CA -0.944 57.217 58.100 0.101 0.000 1.465 121 Y CB 0.475 38.987 38.460 0.088 0.000 1.283 121 Y HN 0.013 nan 8.280 nan 0.000 0.563 122 R N 5.691 125.780 120.500 -0.685 0.000 2.502 122 R HA 0.174 4.518 4.340 0.005 0.000 0.300 122 R C -1.637 174.118 176.300 -0.909 0.000 0.984 122 R CA -0.727 54.989 56.100 -0.640 0.000 0.882 122 R CB 0.970 31.122 30.300 -0.246 0.000 1.180 122 R HN 0.877 nan 8.270 nan 0.000 0.444 123 D N 3.874 123.799 120.400 -0.792 0.000 2.390 123 D HA 0.047 4.690 4.640 0.005 0.000 0.249 123 D C 0.860 177.076 176.300 -0.140 0.000 1.144 123 D CA -0.027 53.777 54.000 -0.327 0.000 0.880 123 D CB 1.035 41.814 40.800 -0.036 0.000 1.182 123 D HN 0.582 nan 8.370 nan 0.000 0.451 124 L N 3.505 124.701 121.223 -0.045 0.000 2.592 124 L HA 0.217 4.560 4.340 0.005 0.000 0.227 124 L C 0.838 177.718 176.870 0.017 0.000 1.127 124 L CA -0.139 54.696 54.840 -0.009 0.000 0.884 124 L CB -0.115 41.955 42.059 0.018 0.000 1.065 124 L HN 0.486 nan 8.230 nan 0.000 0.457 125 R N 0.820 121.338 120.500 0.031 0.000 3.336 125 R HA -0.201 4.142 4.340 0.005 0.000 0.260 125 R C -0.281 176.044 176.300 0.042 0.000 1.032 125 R CA 0.454 56.577 56.100 0.038 0.000 0.693 125 R CB -1.534 28.779 30.300 0.023 0.000 1.134 125 R HN 0.144 nan 8.270 nan 0.000 0.433 126 K N -0.244 120.191 120.400 0.057 0.000 2.571 126 K HA 0.430 4.754 4.320 0.005 0.000 0.252 126 K C -0.260 176.388 176.600 0.080 0.000 0.956 126 K CA 0.033 56.355 56.287 0.059 0.000 0.822 126 K CB 1.803 34.335 32.500 0.053 0.000 1.286 126 K HN 0.175 nan 8.250 nan 0.000 0.439 127 G N 1.312 110.157 108.800 0.076 0.000 2.504 127 G HA2 0.610 4.573 3.960 0.005 0.000 0.288 127 G HA3 0.610 4.573 3.960 0.005 0.000 0.288 127 G C -1.221 173.742 174.900 0.106 0.000 1.182 127 G CA -0.430 44.728 45.100 0.097 0.000 0.894 127 G HN 0.572 nan 8.290 nan 0.000 0.521 128 V N 0.316 120.317 119.914 0.145 0.000 3.048 128 V HA 0.702 4.825 4.120 0.005 0.000 0.303 128 V C -2.108 174.052 176.094 0.109 0.000 1.214 128 V CA -0.947 61.428 62.300 0.125 0.000 0.984 128 V CB 1.997 33.921 31.823 0.169 0.000 1.054 128 V HN 0.894 nan 8.190 nan 0.000 0.430 129 Y N 5.099 125.269 120.300 -0.217 0.000 2.406 129 Y HA 0.808 5.362 4.550 0.005 0.000 0.340 129 Y C -1.416 174.076 175.900 -0.679 0.000 0.975 129 Y CA -0.814 57.044 58.100 -0.404 0.000 1.056 129 Y CB 2.226 40.541 38.460 -0.242 0.000 1.210 129 Y HN 0.467 nan 8.280 nan 0.000 0.448 130 V N 8.787 127.669 119.914 -1.720 0.000 2.447 130 V HA 0.458 4.581 4.120 0.005 0.000 0.292 130 V C -2.592 172.416 176.094 -1.809 0.000 1.021 130 V CA -1.621 59.622 62.300 -1.762 0.000 0.850 130 V CB 1.885 32.588 31.823 -1.866 0.000 1.005 130 V HN 0.680 nan 8.190 nan 0.000 0.426 131 P HA 0.452 nan 4.420 nan 0.000 0.298 131 P C -1.212 175.725 177.300 -0.604 0.000 1.365 131 P CA -0.399 62.188 63.100 -0.856 0.000 0.835 131 P CB 0.725 32.100 31.700 -0.542 0.000 0.948 132 Y N 0.507 120.663 120.300 -0.240 0.000 2.356 132 Y HA 0.183 4.735 4.550 0.005 0.000 0.341 132 Y C 2.482 178.352 175.900 -0.049 0.000 1.343 132 Y CA -0.126 57.914 58.100 -0.101 0.000 1.570 132 Y CB -0.555 37.901 38.460 -0.007 0.000 1.558 132 Y HN 0.216 nan 8.280 nan 0.000 0.557 133 T N -0.672 113.986 114.554 0.172 0.000 2.684 133 T HA -0.228 4.125 4.350 0.005 0.000 0.267 133 T C 0.496 175.256 174.700 0.100 0.000 1.036 133 T CA 1.418 63.569 62.100 0.085 0.000 1.148 133 T CB -0.198 68.698 68.868 0.047 0.000 0.863 133 T HN 0.475 nan 8.240 nan 0.000 0.436 134 Q N 0.297 120.185 119.800 0.147 0.000 2.348 134 Q HA 0.474 4.818 4.340 0.005 0.000 0.265 134 Q C -0.198 175.958 176.000 0.259 0.000 0.998 134 Q CA -0.201 55.696 55.803 0.156 0.000 0.831 134 Q CB 1.031 29.842 28.738 0.121 0.000 1.251 134 Q HN 0.505 nan 8.270 nan 0.000 0.456 135 G N 2.857 111.799 108.800 0.238 0.000 2.730 135 G HA2 -0.172 3.791 3.960 0.005 0.000 0.686 135 G HA3 -0.172 3.791 3.960 0.005 0.000 0.686 135 G C -1.419 173.620 174.900 0.232 0.000 1.343 135 G CA -0.239 45.048 45.100 0.311 0.000 0.826 135 G HN 0.779 nan 8.290 nan 0.000 0.582 136 K N -0.693 119.788 120.400 0.135 0.000 2.556 136 K HA 0.781 5.104 4.320 0.005 0.000 0.274 136 K C -0.582 175.953 176.600 -0.108 0.000 0.966 136 K CA -1.024 55.158 56.287 -0.175 0.000 0.865 136 K CB 2.147 34.567 32.500 -0.134 0.000 1.444 136 K HN 1.542 nan 8.250 nan 0.000 0.433 137 W N 0.700 121.807 121.300 -0.321 0.000 3.075 137 W HA 0.529 5.193 4.660 0.006 0.000 0.334 137 W C -1.487 174.994 176.519 -0.064 0.000 1.243 137 W CA -0.754 56.464 57.345 -0.210 0.000 1.170 137 W CB 1.085 30.298 29.460 -0.412 0.000 1.452 137 W HN 0.885 nan 8.180 nan 0.000 0.572 138 E N 1.280 121.760 120.200 0.466 0.000 2.343 138 E HA 0.855 5.208 4.350 0.005 0.000 0.270 138 E C -0.553 176.319 176.600 0.454 0.000 0.895 138 E CA -0.887 55.766 56.400 0.423 0.000 0.767 138 E CB 2.671 32.524 29.700 0.254 0.000 1.248 138 E HN 0.801 nan 8.360 nan 0.000 0.440 139 G N 0.588 109.625 108.800 0.394 0.000 2.489 139 G HA2 0.368 4.331 3.960 0.005 0.000 0.305 139 G HA3 0.368 4.331 3.960 0.005 0.000 0.305 139 G C -1.730 173.297 174.900 0.212 0.000 1.311 139 G CA -0.761 44.500 45.100 0.267 0.000 0.813 139 G HN 0.547 nan 8.290 nan 0.000 0.480 140 E N -0.172 120.126 120.200 0.163 0.000 2.176 140 E HA 0.616 4.969 4.350 0.005 0.000 0.267 140 E C -0.419 176.282 176.600 0.168 0.000 0.893 140 E CA -0.614 55.877 56.400 0.152 0.000 0.761 140 E CB 1.304 31.085 29.700 0.134 0.000 1.133 140 E HN 0.447 nan 8.360 nan 0.000 0.409 141 L N 3.569 124.885 121.223 0.156 0.000 2.397 141 L HA 0.668 5.011 4.340 0.005 0.000 0.271 141 L C 0.826 177.785 176.870 0.149 0.000 1.148 141 L CA 0.239 55.167 54.840 0.147 0.000 0.825 141 L CB 0.926 43.057 42.059 0.119 0.000 1.117 141 L HN 0.730 nan 8.230 nan 0.000 0.456 142 G N 0.640 109.536 108.800 0.161 0.000 2.663 142 G HA2 0.637 4.600 3.960 0.005 0.000 0.299 142 G HA3 0.637 4.600 3.960 0.005 0.000 0.299 142 G C -1.224 173.737 174.900 0.102 0.000 1.372 142 G CA -0.102 45.057 45.100 0.099 0.000 0.781 142 G HN 0.569 nan 8.290 nan 0.000 0.491 143 T N -2.120 112.454 114.554 0.034 0.000 2.906 143 T HA 0.773 5.126 4.350 0.005 0.000 0.295 143 T C -1.530 173.252 174.700 0.137 0.000 1.075 143 T CA -0.604 61.551 62.100 0.092 0.000 1.005 143 T CB 2.911 71.809 68.868 0.049 0.000 1.136 143 T HN 0.664 nan 8.240 nan 0.000 0.498 144 D N -0.232 120.270 120.400 0.169 0.000 2.710 144 D HA 0.310 4.953 4.640 0.005 0.000 0.276 144 D C -1.018 175.376 176.300 0.157 0.000 1.267 144 D CA -0.619 53.497 54.000 0.194 0.000 0.772 144 D CB 1.637 42.617 40.800 0.299 0.000 1.299 144 D HN 0.697 nan 8.370 nan 0.000 0.421 145 L N 0.836 122.142 121.223 0.139 0.000 2.397 145 L HA 0.559 4.902 4.340 0.005 0.000 0.271 145 L C -0.168 176.779 176.870 0.128 0.000 1.148 145 L CA -0.565 54.344 54.840 0.116 0.000 0.825 145 L CB 1.127 43.240 42.059 0.090 0.000 1.117 145 L HN 0.103 nan 8.230 nan 0.000 0.456 146 V N 1.756 121.754 119.914 0.141 0.000 2.760 146 V HA 0.517 4.641 4.120 0.005 0.000 0.309 146 V C -0.434 175.734 176.094 0.125 0.000 1.077 146 V CA -0.464 61.930 62.300 0.157 0.000 0.910 146 V CB 2.139 34.123 31.823 0.269 0.000 1.008 146 V HN 0.851 nan 8.190 nan 0.000 0.424 147 S N 3.669 119.414 115.700 0.076 0.000 2.627 147 S HA 0.770 5.243 4.470 0.005 0.000 0.283 147 S C -0.823 173.791 174.600 0.023 0.000 1.127 147 S CA -0.591 57.642 58.200 0.055 0.000 0.863 147 S CB 2.088 65.309 63.200 0.035 0.000 1.121 147 S HN 0.567 nan 8.310 nan 0.000 0.479 148 I N 2.521 123.105 120.570 0.024 0.000 2.464 148 I HA 0.292 4.465 4.170 0.005 0.000 0.277 148 I C -2.100 174.016 176.117 -0.002 0.000 1.040 148 I CA -2.109 59.199 61.300 0.012 0.000 1.153 148 I CB 1.804 39.820 38.000 0.026 0.000 1.274 148 I HN 0.378 nan 8.210 nan 0.000 0.469 149 P HA -0.190 nan 4.420 nan 0.000 0.216 149 P C 0.621 177.730 177.300 -0.318 0.000 1.154 149 P CA 1.599 64.590 63.100 -0.181 0.000 0.865 149 P CB 0.036 31.610 31.700 -0.210 0.000 0.789 150 H N -1.583 117.508 119.070 0.036 0.000 2.539 150 H HA 0.476 5.037 4.556 0.008 0.000 0.293 150 H C 1.011 176.364 175.328 0.042 0.000 1.156 150 H CA 0.042 56.113 56.048 0.038 0.000 1.012 150 H CB 0.057 29.842 29.762 0.039 0.000 1.600 150 H HN 0.125 nan 8.280 nan 0.000 0.538 151 G N 0.903 109.759 108.800 0.093 0.000 3.247 151 G HA2 0.329 4.293 3.960 0.005 0.000 0.226 151 G HA3 0.329 4.293 3.960 0.005 0.000 0.226 151 G C -2.738 172.202 174.900 0.066 0.000 1.220 151 G CA -1.459 43.695 45.100 0.089 0.000 0.875 151 G HN -0.094 nan 8.290 nan 0.000 0.606 152 P HA 0.160 nan 4.420 nan 0.000 0.265 152 P C -0.690 176.629 177.300 0.031 0.000 1.193 152 P CA 0.000 63.130 63.100 0.049 0.000 0.765 152 P CB 0.514 32.239 31.700 0.043 0.000 0.823 153 Q N 2.139 121.953 119.800 0.023 0.000 2.664 153 Q HA 0.231 4.575 4.340 0.005 0.000 0.223 153 Q C 0.042 176.050 176.000 0.014 0.000 1.298 153 Q CA 0.041 55.851 55.803 0.013 0.000 0.965 153 Q CB -0.466 28.277 28.738 0.009 0.000 1.510 153 Q HN 0.292 nan 8.270 nan 0.000 0.567 154 V N -1.644 118.278 119.914 0.014 0.000 3.114 154 V HA 0.780 4.904 4.120 0.005 0.000 0.308 154 V C -0.276 175.828 176.094 0.016 0.000 1.168 154 V CA -0.892 61.413 62.300 0.008 0.000 1.015 154 V CB 2.455 34.271 31.823 -0.010 0.000 1.050 154 V HN 0.262 nan 8.190 nan 0.000 0.433 155 T N 2.157 116.718 114.554 0.011 0.000 2.841 155 T HA 0.681 5.034 4.350 0.005 0.000 0.285 155 T C -0.746 173.959 174.700 0.008 0.000 0.991 155 T CA -0.337 61.778 62.100 0.025 0.000 0.966 155 T CB 1.416 70.301 68.868 0.028 0.000 0.962 155 T HN 1.393 nan 8.240 nan 0.000 0.438 156 V N 3.726 123.653 119.914 0.022 0.000 2.680 156 V HA 0.731 4.854 4.120 0.005 0.000 0.309 156 V C -0.493 175.623 176.094 0.036 0.000 1.052 156 V CA -1.262 61.025 62.300 -0.020 0.000 0.908 156 V CB 1.852 33.594 31.823 -0.135 0.000 1.001 156 V HN 0.859 nan 8.190 nan 0.000 0.431 157 R N 4.461 124.971 120.500 0.016 0.000 2.254 157 R HA 0.792 5.135 4.340 0.005 0.000 0.318 157 R C -0.414 175.921 176.300 0.059 0.000 1.031 157 R CA 0.419 56.550 56.100 0.053 0.000 0.905 157 R CB 1.099 31.419 30.300 0.034 0.000 1.050 157 R HN 1.139 nan 8.270 nan 0.000 0.456 158 A N 4.050 126.953 122.820 0.138 0.000 2.515 158 A HA 0.410 4.734 4.320 0.005 0.000 0.296 158 A C -1.158 176.560 177.584 0.224 0.000 1.094 158 A CA -1.083 51.069 52.037 0.192 0.000 0.718 158 A CB 1.374 20.594 19.000 0.366 0.000 1.307 158 A HN 0.788 nan 8.150 nan 0.000 0.408 159 N N 0.485 119.314 118.700 0.216 0.000 2.458 159 N HA 0.345 5.088 4.740 0.005 0.000 0.258 159 N C -0.832 174.831 175.510 0.256 0.000 1.219 159 N CA 0.745 53.915 53.050 0.201 0.000 0.902 159 N CB 0.468 39.058 38.487 0.172 0.000 1.076 159 N HN 0.523 nan 8.380 nan 0.000 0.455 160 I N 0.791 121.447 120.570 0.144 0.000 2.534 160 I HA 0.318 4.491 4.170 0.005 0.000 0.288 160 I C -0.322 175.797 176.117 0.003 0.000 1.077 160 I CA -1.023 60.254 61.300 -0.038 0.000 1.051 160 I CB 1.947 39.856 38.000 -0.151 0.000 1.234 160 I HN 0.357 nan 8.210 nan 0.000 0.425 161 A N 4.849 127.617 122.820 -0.087 0.000 2.276 161 A HA 0.768 5.091 4.320 0.005 0.000 0.300 161 A C 0.225 177.717 177.584 -0.154 0.000 1.235 161 A CA -0.414 51.596 52.037 -0.046 0.000 0.867 161 A CB 0.581 19.577 19.000 -0.005 0.000 1.137 161 A HN 0.815 nan 8.150 nan 0.000 0.527 162 A N 3.997 126.824 122.820 0.013 0.000 2.391 162 A HA 0.536 4.859 4.320 0.005 0.000 0.316 162 A C 0.059 177.641 177.584 -0.004 0.000 1.381 162 A CA -0.357 51.709 52.037 0.048 0.000 0.998 162 A CB -0.516 18.553 19.000 0.115 0.000 1.147 162 A HN 0.768 nan 8.150 nan 0.000 0.545 163 I N 3.301 123.820 120.570 -0.085 0.000 2.581 163 I HA 0.031 4.204 4.170 0.005 0.000 0.285 163 I C 1.546 177.712 176.117 0.081 0.000 1.129 163 I CA 0.501 61.783 61.300 -0.029 0.000 1.397 163 I CB 0.879 38.829 38.000 -0.083 0.000 1.399 163 I HN 0.804 nan 8.210 nan 0.000 0.537 164 T N 0.910 115.532 114.554 0.112 0.000 2.985 164 T HA 0.279 4.632 4.350 0.005 0.000 0.254 164 T C 0.350 175.115 174.700 0.109 0.000 1.021 164 T CA -0.218 61.929 62.100 0.079 0.000 0.957 164 T CB 0.328 69.231 68.868 0.057 0.000 1.047 164 T HN 0.597 nan 8.240 nan 0.000 0.511 165 E N 0.635 120.938 120.200 0.172 0.000 2.352 165 E HA 0.545 4.898 4.350 0.005 0.000 0.280 165 E C -1.611 175.135 176.600 0.244 0.000 0.930 165 E CA -0.583 55.927 56.400 0.183 0.000 0.765 165 E CB 2.092 31.874 29.700 0.137 0.000 1.219 165 E HN 0.353 nan 8.360 nan 0.000 0.434 166 S N 2.173 118.024 115.700 0.252 0.000 2.565 166 S HA 0.587 5.060 4.470 0.005 0.000 0.269 166 S C -1.731 173.013 174.600 0.239 0.000 1.153 166 S CA -1.024 57.326 58.200 0.251 0.000 0.835 166 S CB 1.866 65.202 63.200 0.227 0.000 1.122 166 S HN 0.423 nan 8.310 nan 0.000 0.462 167 D N 0.382 120.915 120.400 0.221 0.000 2.602 167 D HA 0.411 5.054 4.640 0.005 0.000 0.245 167 D C -0.704 175.731 176.300 0.225 0.000 1.325 167 D CA -0.379 53.743 54.000 0.203 0.000 0.952 167 D CB 0.768 41.661 40.800 0.155 0.000 1.317 167 D HN 0.733 nan 8.370 nan 0.000 0.577 168 K N 2.059 122.604 120.400 0.242 0.000 3.088 168 K HA -0.254 4.069 4.320 0.005 0.000 0.273 168 K C 0.168 176.934 176.600 0.277 0.000 1.111 168 K CA 0.585 57.016 56.287 0.239 0.000 0.803 168 K CB -1.354 31.258 32.500 0.186 0.000 1.226 168 K HN 0.425 nan 8.250 nan 0.000 0.485 169 F N 0.380 120.378 119.950 0.080 0.000 2.289 169 F HA 0.254 4.783 4.527 0.005 0.000 0.280 169 F C 0.726 176.520 175.800 -0.011 0.000 1.045 169 F CA 0.106 58.110 58.000 0.008 0.000 1.236 169 F CB 0.174 39.087 39.000 -0.143 0.000 1.116 169 F HN -0.053 nan 8.300 nan 0.000 0.550 170 F N 1.919 121.802 119.950 -0.113 0.000 2.518 170 F HA 0.248 4.778 4.527 0.005 0.000 0.359 170 F C 0.100 175.803 175.800 -0.160 0.000 1.118 170 F CA -0.088 57.656 58.000 -0.427 0.000 1.287 170 F CB 0.221 38.951 39.000 -0.450 0.000 1.132 170 F HN -0.236 nan 8.300 nan 0.000 0.587 171 I N 2.289 122.693 120.570 -0.277 0.000 2.378 171 I HA 0.141 4.314 4.170 0.005 0.000 0.291 171 I C -0.076 175.711 176.117 -0.550 0.000 0.992 171 I CA -0.840 60.284 61.300 -0.294 0.000 1.154 171 I CB 1.596 39.430 38.000 -0.277 0.000 1.315 171 I HN 0.564 nan 8.210 nan 0.000 0.448 172 Q N 4.778 123.962 119.800 -1.027 0.000 2.262 172 Q HA 0.078 4.421 4.340 0.005 0.000 0.298 172 Q C 1.079 176.738 176.000 -0.569 0.000 1.083 172 Q CA 1.250 56.290 55.803 -1.272 0.000 0.962 172 Q CB 0.302 28.251 28.738 -1.316 0.000 1.104 172 Q HN 1.002 nan 8.270 nan 0.000 0.376 173 G N 2.556 111.104 108.800 -0.421 0.000 2.143 173 G HA2 -0.342 3.622 3.960 0.005 0.000 0.248 173 G HA3 -0.342 3.622 3.960 0.005 0.000 0.248 173 G C 0.639 175.410 174.900 -0.215 0.000 0.991 173 G CA 0.684 45.647 45.100 -0.228 0.000 0.689 173 G HN 0.854 nan 8.290 nan 0.000 0.522 174 S N -0.312 115.164 115.700 -0.374 0.000 2.436 174 S HA 0.031 4.505 4.470 0.005 0.000 0.228 174 S C 1.611 176.055 174.600 -0.259 0.000 1.014 174 S CA 1.346 59.326 58.200 -0.367 0.000 0.950 174 S CB -0.138 62.622 63.200 -0.733 0.000 0.784 174 S HN 1.087 nan 8.310 nan 0.000 0.504 175 N N 0.183 118.682 118.700 -0.335 0.000 2.984 175 N HA -0.096 4.647 4.740 0.005 0.000 0.227 175 N C -0.382 174.814 175.510 -0.524 0.000 0.903 175 N CA 1.542 54.427 53.050 -0.276 0.000 0.995 175 N CB -1.835 36.600 38.487 -0.088 0.000 1.065 175 N HN 0.876 nan 8.380 nan 0.000 0.585 176 W N 0.634 121.654 121.300 -0.468 0.000 2.578 176 W HA 0.698 5.361 4.660 0.004 0.000 0.346 176 W C 0.179 176.578 176.519 -0.199 0.000 1.075 176 W CA -0.471 56.625 57.345 -0.415 0.000 1.233 176 W CB 0.493 29.775 29.460 -0.297 0.000 1.358 176 W HN -0.158 nan 8.180 nan 0.000 0.574 177 E N 1.308 121.638 120.200 0.218 0.000 2.601 177 E HA 0.361 4.714 4.350 0.005 0.000 0.219 177 E C 0.499 177.333 176.600 0.390 0.000 0.964 177 E CA 0.016 56.484 56.400 0.113 0.000 1.050 177 E CB 1.403 31.088 29.700 -0.025 0.000 1.068 177 E HN 0.664 nan 8.360 nan 0.000 0.496 178 G N 0.083 109.207 108.800 0.540 0.000 2.550 178 G HA2 0.572 4.535 3.960 0.005 0.000 0.293 178 G HA3 0.572 4.535 3.960 0.005 0.000 0.293 178 G C -1.840 173.207 174.900 0.245 0.000 1.402 178 G CA -0.698 44.632 45.100 0.383 0.000 0.784 178 G HN 0.056 nan 8.290 nan 0.000 0.482 179 I N -0.514 120.164 120.570 0.180 0.000 2.686 179 I HA 0.699 4.872 4.170 0.005 0.000 0.295 179 I C -1.691 174.541 176.117 0.192 0.000 1.114 179 I CA -1.265 60.086 61.300 0.086 0.000 1.038 179 I CB 2.210 40.302 38.000 0.153 0.000 1.238 179 I HN 0.505 nan 8.210 nan 0.000 0.420 180 L N 7.334 128.589 121.223 0.053 0.000 2.324 180 L HA 0.655 4.998 4.340 0.005 0.000 0.274 180 L C -0.140 176.712 176.870 -0.030 0.000 1.012 180 L CA -0.044 54.789 54.840 -0.012 0.000 0.859 180 L CB 1.102 42.996 42.059 -0.275 0.000 1.224 180 L HN 0.621 nan 8.230 nan 0.000 0.429 181 G N 5.287 114.134 108.800 0.079 0.000 2.365 181 G HA2 0.374 4.337 3.960 0.005 0.000 0.293 181 G HA3 0.374 4.337 3.960 0.005 0.000 0.293 181 G C 0.419 175.331 174.900 0.020 0.000 1.128 181 G CA -0.369 44.774 45.100 0.071 0.000 0.971 181 G HN 0.732 nan 8.290 nan 0.000 0.422 182 L N 1.958 123.146 121.223 -0.059 0.000 2.607 182 L HA 0.256 4.599 4.340 0.005 0.000 0.228 182 L C 1.837 178.706 176.870 -0.003 0.000 1.123 182 L CA -0.156 54.609 54.840 -0.124 0.000 0.890 182 L CB -0.041 41.740 42.059 -0.464 0.000 1.103 182 L HN 0.585 nan 8.230 nan 0.000 0.468 183 A N -0.966 121.832 122.820 -0.035 0.000 2.388 183 A HA 0.454 4.777 4.320 0.005 0.000 0.280 183 A C -0.684 176.695 177.584 -0.342 0.000 1.377 183 A CA -0.177 51.660 52.037 -0.332 0.000 0.863 183 A CB 0.092 18.957 19.000 -0.224 0.000 1.416 183 A HN 0.085 nan 8.150 nan 0.000 0.517 184 Y N -1.935 118.259 120.300 -0.176 0.000 2.374 184 Y HA 0.447 5.000 4.550 0.005 0.000 0.322 184 Y C 1.644 177.531 175.900 -0.022 0.000 1.275 184 Y CA 0.149 58.213 58.100 -0.061 0.000 1.307 184 Y CB 0.984 39.412 38.460 -0.053 0.000 1.282 184 Y HN 0.649 nan 8.280 nan 0.000 0.509 185 A N 0.388 123.328 122.820 0.200 0.000 1.978 185 A HA -0.233 4.090 4.320 0.005 0.000 0.220 185 A C 1.967 179.604 177.584 0.089 0.000 1.170 185 A CA 1.919 54.027 52.037 0.117 0.000 0.636 185 A CB -0.812 18.252 19.000 0.107 0.000 0.810 185 A HN 0.964 nan 8.150 nan 0.000 0.448 186 E N 0.136 120.402 120.200 0.110 0.000 2.171 186 E HA -0.205 4.148 4.350 0.005 0.000 0.197 186 E C 1.508 178.154 176.600 0.078 0.000 0.997 186 E CA 1.638 58.094 56.400 0.094 0.000 0.810 186 E CB -0.279 29.496 29.700 0.125 0.000 0.738 186 E HN 0.850 nan 8.360 nan 0.000 0.467 187 I N -2.798 117.783 120.570 0.020 0.000 3.976 187 I HA 0.404 4.577 4.170 0.005 0.000 0.337 187 I C 0.515 176.592 176.117 -0.067 0.000 1.359 187 I CA -0.569 60.684 61.300 -0.079 0.000 1.098 187 I CB 0.472 38.252 38.000 -0.366 0.000 1.027 187 I HN -0.085 nan 8.210 nan 0.000 0.394 188 A N 2.214 125.029 122.820 -0.009 0.000 2.462 188 A HA 0.517 4.840 4.320 0.005 0.000 0.243 188 A C 0.177 177.758 177.584 -0.005 0.000 1.076 188 A CA -0.216 51.829 52.037 0.013 0.000 0.773 188 A CB 0.328 19.362 19.000 0.056 0.000 1.010 188 A HN 0.355 nan 8.150 nan 0.000 0.493 189 R N 2.486 122.974 120.500 -0.021 0.000 2.540 189 R HA 0.355 4.698 4.340 0.005 0.000 0.287 189 R C -2.105 174.204 176.300 0.015 0.000 0.980 189 R CA -2.132 53.943 56.100 -0.043 0.000 0.966 189 R CB 0.867 31.076 30.300 -0.153 0.000 1.106 189 R HN 0.547 nan 8.270 nan 0.000 0.480 190 P HA -0.083 nan 4.420 nan 0.000 0.225 190 P C -0.482 176.823 177.300 0.009 0.000 1.156 190 P CA 1.099 64.203 63.100 0.007 0.000 0.787 190 P CB 0.401 32.116 31.700 0.024 0.000 0.802 191 D N -2.063 118.349 120.400 0.020 0.000 2.779 191 D HA 0.034 4.677 4.640 0.005 0.000 0.331 191 D C 0.003 176.322 176.300 0.031 0.000 1.331 191 D CA -0.573 53.440 54.000 0.021 0.000 0.866 191 D CB -0.446 40.367 40.800 0.020 0.000 1.409 191 D HN -0.284 nan 8.370 nan 0.000 0.486 192 D N -0.829 119.590 120.400 0.031 0.000 2.378 192 D HA -0.105 4.538 4.640 0.005 0.000 0.227 192 D C 1.236 177.562 176.300 0.042 0.000 1.012 192 D CA 1.100 55.124 54.000 0.040 0.000 0.905 192 D CB -0.437 40.386 40.800 0.038 0.000 0.895 192 D HN 0.293 nan 8.370 nan 0.000 0.532 193 S N -0.638 115.084 115.700 0.037 0.000 2.522 193 S HA -0.017 4.456 4.470 0.005 0.000 0.227 193 S C 0.877 175.504 174.600 0.046 0.000 0.986 193 S CA -0.528 57.694 58.200 0.036 0.000 0.929 193 S CB -0.495 62.722 63.200 0.029 0.000 0.769 193 S HN 0.227 nan 8.310 nan 0.000 0.529 194 L N 3.240 124.496 121.223 0.055 0.000 2.334 194 L HA 0.359 4.702 4.340 0.005 0.000 0.286 194 L C 0.197 177.117 176.870 0.082 0.000 1.108 194 L CA -0.214 54.669 54.840 0.071 0.000 0.875 194 L CB 0.100 42.209 42.059 0.082 0.000 1.246 194 L HN 0.262 nan 8.230 nan 0.000 0.439 195 E N 6.344 126.589 120.200 0.075 0.000 2.493 195 E HA 0.074 4.427 4.350 0.005 0.000 0.255 195 E C -2.132 174.529 176.600 0.102 0.000 0.999 195 E CA -1.366 55.079 56.400 0.075 0.000 0.934 195 E CB 0.557 30.286 29.700 0.048 0.000 0.940 195 E HN 0.415 nan 8.360 nan 0.000 0.473 196 P HA -0.039 nan 4.420 nan 0.000 0.272 196 P C -0.018 177.370 177.300 0.146 0.000 1.230 196 P CA -0.178 63.013 63.100 0.151 0.000 0.788 196 P CB 0.373 32.153 31.700 0.133 0.000 0.949 197 F N 1.457 121.436 119.950 0.049 0.000 2.120 197 F HA -0.230 4.299 4.527 0.004 0.000 0.300 197 F C 1.922 177.704 175.800 -0.030 0.000 1.095 197 F CA 1.557 59.537 58.000 -0.032 0.000 1.249 197 F CB -0.598 38.282 39.000 -0.200 0.000 0.995 197 F HN 0.204 nan 8.300 nan 0.000 0.480 198 F N 1.252 121.144 119.950 -0.098 0.000 2.206 198 F HA -0.096 4.436 4.527 0.007 0.000 0.298 198 F C 1.967 177.658 175.800 -0.182 0.000 1.090 198 F CA 1.967 59.861 58.000 -0.177 0.000 1.323 198 F CB -0.667 38.320 39.000 -0.022 0.000 1.028 198 F HN -0.015 nan 8.300 nan 0.000 0.492 199 D N -0.729 119.696 120.400 0.042 0.000 2.104 199 D HA -0.200 4.443 4.640 0.005 0.000 0.194 199 D C 2.362 178.568 176.300 -0.158 0.000 0.994 199 D CA 1.874 55.871 54.000 -0.006 0.000 0.830 199 D CB -0.247 40.591 40.800 0.064 0.000 0.959 199 D HN 0.166 nan 8.370 nan 0.000 0.452 200 S N 0.134 115.696 115.700 -0.231 0.000 2.356 200 S HA -0.132 4.341 4.470 0.005 0.000 0.223 200 S C 1.805 176.165 174.600 -0.400 0.000 1.032 200 S CA 0.407 58.444 58.200 -0.272 0.000 1.005 200 S CB -0.337 62.714 63.200 -0.248 0.000 0.867 200 S HN 0.183 nan 8.310 nan 0.000 0.449 201 L N 2.000 122.818 121.223 -0.676 0.000 2.012 201 L HA -0.076 4.268 4.340 0.005 0.000 0.210 201 L C 2.187 178.767 176.870 -0.483 0.000 1.073 201 L CA 1.670 56.100 54.840 -0.684 0.000 0.748 201 L CB -0.715 40.751 42.059 -0.988 0.000 0.891 201 L HN 0.139 nan 8.230 nan 0.000 0.431 202 V N -0.504 119.120 119.914 -0.483 0.000 2.358 202 V HA -0.268 3.856 4.120 0.005 0.000 0.246 202 V C 2.591 178.559 176.094 -0.210 0.000 1.047 202 V CA 2.011 64.127 62.300 -0.307 0.000 1.035 202 V CB -0.593 31.110 31.823 -0.199 0.000 0.658 202 V HN 0.446 nan 8.190 nan 0.000 0.452 203 K N -0.369 119.920 120.400 -0.186 0.000 2.097 203 K HA -0.169 4.154 4.320 0.005 0.000 0.205 203 K C 2.152 178.653 176.600 -0.166 0.000 1.050 203 K CA 1.434 57.636 56.287 -0.143 0.000 0.938 203 K CB -0.122 32.315 32.500 -0.105 0.000 0.718 203 K HN 0.521 nan 8.250 nan 0.000 0.442 204 Q N -0.106 119.583 119.800 -0.185 0.000 2.424 204 Q HA -0.007 4.336 4.340 0.005 0.000 0.204 204 Q C 0.585 176.482 176.000 -0.172 0.000 0.933 204 Q CA 0.678 56.385 55.803 -0.160 0.000 0.929 204 Q CB 0.773 29.427 28.738 -0.141 0.000 1.037 204 Q HN 0.324 nan 8.270 nan 0.000 0.511 205 T N -4.227 110.201 114.554 -0.210 0.000 2.742 205 T HA 0.273 4.626 4.350 0.005 0.000 0.282 205 T C -0.127 174.420 174.700 -0.254 0.000 1.025 205 T CA -0.770 61.225 62.100 -0.174 0.000 1.020 205 T CB 0.930 69.728 68.868 -0.116 0.000 1.317 205 T HN 0.019 nan 8.240 nan 0.000 0.538 206 H N -0.872 118.170 119.070 -0.048 0.000 2.519 206 H HA 0.486 5.044 4.556 0.004 0.000 0.289 206 H C 0.174 175.488 175.328 -0.024 0.000 1.040 206 H CA -0.161 55.870 56.048 -0.029 0.000 1.165 206 H CB -0.103 29.651 29.762 -0.013 0.000 1.462 206 H HN 0.265 nan 8.280 nan 0.000 0.555 207 V N 3.261 123.179 119.914 0.006 0.000 2.485 207 V HA 0.035 4.158 4.120 0.005 0.000 0.287 207 V C -1.763 174.345 176.094 0.023 0.000 1.022 207 V CA -1.459 60.841 62.300 0.001 0.000 1.067 207 V CB 0.619 32.391 31.823 -0.086 0.000 0.967 207 V HN 0.243 nan 8.190 nan 0.000 0.479 208 P HA 0.048 nan 4.420 nan 0.000 0.269 208 P C -0.092 177.318 177.300 0.184 0.000 1.209 208 P CA -0.247 62.922 63.100 0.115 0.000 0.776 208 P CB 0.310 32.083 31.700 0.122 0.000 0.876 209 N N 2.685 121.504 118.700 0.198 0.000 3.103 209 N HA 0.205 4.949 4.740 0.005 0.000 0.305 209 N C -0.964 174.754 175.510 0.345 0.000 1.232 209 N CA 0.223 53.470 53.050 0.328 0.000 1.190 209 N CB -1.184 37.447 38.487 0.241 0.000 1.461 209 N HN 0.354 nan 8.380 nan 0.000 0.538 210 L N 1.596 123.070 121.223 0.418 0.000 2.612 210 L HA 0.583 4.927 4.340 0.005 0.000 0.256 210 L C -1.800 175.241 176.870 0.286 0.000 0.949 210 L CA -0.909 54.046 54.840 0.191 0.000 0.867 210 L CB 1.020 43.143 42.059 0.106 0.000 1.417 210 L HN 0.143 nan 8.230 nan 0.000 0.414 211 F N 0.773 120.702 119.950 -0.035 0.000 2.643 211 F HA 0.901 5.431 4.527 0.005 0.000 0.314 211 F C -1.120 174.643 175.800 -0.062 0.000 1.096 211 F CA -0.695 57.283 58.000 -0.037 0.000 0.953 211 F CB 1.800 40.697 39.000 -0.170 0.000 1.345 211 F HN 0.318 nan 8.300 nan 0.000 0.468 212 S N 1.425 117.185 115.700 0.100 0.000 2.568 212 S HA 0.813 5.286 4.470 0.005 0.000 0.293 212 S C -1.258 173.358 174.600 0.026 0.000 1.089 212 S CA -0.807 57.310 58.200 -0.139 0.000 0.945 212 S CB 1.898 64.883 63.200 -0.358 0.000 1.077 212 S HN 0.647 nan 8.310 nan 0.000 0.485 213 L N 2.042 123.205 121.223 -0.099 0.000 2.409 213 L HA 0.531 4.874 4.340 0.005 0.000 0.272 213 L C -0.516 176.331 176.870 -0.039 0.000 0.980 213 L CA -0.348 54.483 54.840 -0.013 0.000 0.826 213 L CB 1.943 44.024 42.059 0.037 0.000 1.268 213 L HN 0.558 nan 8.230 nan 0.000 0.407 214 Q N 5.023 124.861 119.800 0.063 0.000 2.456 214 Q HA 0.476 4.819 4.340 0.005 0.000 0.252 214 Q C -1.670 174.294 176.000 -0.059 0.000 1.042 214 Q CA -0.531 55.339 55.803 0.111 0.000 0.766 214 Q CB 1.201 30.086 28.738 0.246 0.000 1.196 214 Q HN 0.621 nan 8.270 nan 0.000 0.504 215 L N 3.217 124.334 121.223 -0.176 0.000 2.275 215 L HA 0.527 4.870 4.340 0.005 0.000 0.288 215 L C -0.507 176.264 176.870 -0.164 0.000 1.046 215 L CA -0.774 53.788 54.840 -0.462 0.000 0.805 215 L CB 1.314 42.922 42.059 -0.752 0.000 1.193 215 L HN 0.625 nan 8.230 nan 0.000 0.426 216 c N 2.302 120.898 118.600 -0.005 0.000 2.411 216 c HA 0.727 5.300 4.570 0.005 0.000 0.330 216 c C 1.019 175.215 174.090 0.177 0.000 1.224 216 c CA -0.668 55.711 56.329 0.083 0.000 1.770 216 c CB 1.206 43.757 42.510 0.068 0.000 2.297 216 c HN 0.956 nan 8.230 nan 0.000 0.507 230 S N 1.004 116.687 115.700 -0.027 0.000 2.548 230 S HA 0.610 5.083 4.470 0.005 0.000 0.277 230 S C 0.208 174.780 174.600 -0.045 0.000 1.315 230 S CA 0.207 58.385 58.200 -0.037 0.000 1.050 230 S CB 1.071 64.260 63.200 -0.019 0.000 0.918 230 S HN 1.778 nan 8.310 nan 0.000 0.497 231 V N -0.118 119.745 119.914 -0.085 0.000 3.155 231 V HA 1.073 5.197 4.120 0.005 0.000 0.313 231 V C 0.300 176.379 176.094 -0.026 0.000 1.162 231 V CA -0.292 61.979 62.300 -0.048 0.000 1.048 231 V CB 1.322 33.094 31.823 -0.085 0.000 1.092 231 V HN 1.222 nan 8.190 nan 0.000 0.447 232 G N -1.745 107.118 108.800 0.105 0.000 2.721 232 G HA2 0.952 4.915 3.960 0.005 0.000 0.296 232 G HA3 0.952 4.915 3.960 0.005 0.000 0.296 232 G C -0.407 174.598 174.900 0.174 0.000 1.383 232 G CA -0.152 45.004 45.100 0.093 0.000 0.788 232 G HN 1.963 nan 8.290 nan 0.000 0.500 233 G N -1.615 107.232 108.800 0.079 0.000 2.317 233 G HA2 0.559 4.522 3.960 0.005 0.000 0.293 233 G HA3 0.559 4.522 3.960 0.005 0.000 0.293 233 G C -1.369 173.543 174.900 0.020 0.000 1.287 233 G CA 0.189 45.308 45.100 0.032 0.000 0.850 233 G HN 1.301 nan 8.290 nan 0.000 0.515 234 S N -0.271 115.444 115.700 0.025 0.000 2.538 234 S HA 0.681 5.154 4.470 0.005 0.000 0.288 234 S C -0.487 174.152 174.600 0.065 0.000 1.108 234 S CA -0.488 57.745 58.200 0.056 0.000 0.971 234 S CB 1.683 64.938 63.200 0.092 0.000 1.041 234 S HN 0.789 nan 8.310 nan 0.000 0.483 235 M N 4.722 124.360 119.600 0.064 0.000 2.114 235 M HA 0.508 4.991 4.480 0.005 0.000 0.332 235 M C -1.734 174.642 176.300 0.127 0.000 1.014 235 M CA -0.654 54.693 55.300 0.079 0.000 0.956 235 M CB 0.295 32.905 32.600 0.017 0.000 1.551 235 M HN 0.455 nan 8.290 nan 0.000 0.427 236 I N 6.998 127.675 120.570 0.178 0.000 2.307 236 I HA 0.323 4.496 4.170 0.005 0.000 0.289 236 I C -0.283 175.973 176.117 0.233 0.000 1.021 236 I CA -0.428 60.989 61.300 0.196 0.000 1.224 236 I CB 0.622 38.760 38.000 0.229 0.000 1.376 236 I HN 0.750 nan 8.210 nan 0.000 0.470 237 I N 5.019 125.724 120.570 0.225 0.000 2.342 237 I HA 0.394 4.567 4.170 0.005 0.000 0.291 237 I C 1.196 177.468 176.117 0.259 0.000 1.010 237 I CA 0.216 61.697 61.300 0.301 0.000 1.308 237 I CB 1.368 39.529 38.000 0.268 0.000 1.400 237 I HN 0.866 nan 8.210 nan 0.000 0.488 238 G N 3.847 112.840 108.800 0.323 0.000 2.157 238 G HA2 -0.082 3.881 3.960 0.005 0.000 0.248 238 G HA3 -0.082 3.881 3.960 0.005 0.000 0.248 238 G C 0.214 175.227 174.900 0.187 0.000 0.979 238 G CA -0.142 45.103 45.100 0.241 0.000 0.650 238 G HN 1.211 nan 8.290 nan 0.000 0.529 239 G N -1.347 107.565 108.800 0.186 0.000 2.428 239 G HA2 0.609 4.572 3.960 0.005 0.000 0.304 239 G HA3 0.609 4.572 3.960 0.005 0.000 0.304 239 G C -1.559 173.443 174.900 0.170 0.000 1.303 239 G CA -0.440 44.755 45.100 0.160 0.000 0.825 239 G HN 0.775 nan 8.290 nan 0.000 0.484 240 I N 0.920 121.600 120.570 0.183 0.000 2.466 240 I HA 0.316 4.489 4.170 0.005 0.000 0.289 240 I C -1.373 174.871 176.117 0.212 0.000 1.026 240 I CA -0.639 60.795 61.300 0.224 0.000 1.078 240 I CB 2.241 40.322 38.000 0.135 0.000 1.249 240 I HN 0.355 nan 8.210 nan 0.000 0.429 241 D N 5.311 125.833 120.400 0.204 0.000 2.412 241 D HA 0.182 4.825 4.640 0.005 0.000 0.224 241 D C 1.036 177.308 176.300 -0.047 0.000 1.093 241 D CA -0.077 53.982 54.000 0.098 0.000 0.850 241 D CB 0.710 41.552 40.800 0.070 0.000 1.046 241 D HN 0.478 nan 8.370 nan 0.000 0.507 242 H N 1.661 120.711 119.070 -0.034 0.000 2.521 242 H HA -0.095 4.464 4.556 0.005 0.000 0.286 242 H C 1.727 176.836 175.328 -0.365 0.000 1.034 242 H CA 1.146 57.052 56.048 -0.237 0.000 1.278 242 H CB 0.391 30.033 29.762 -0.200 0.000 1.386 242 H HN 0.404 nan 8.280 nan 0.000 0.567 243 S N 0.612 116.241 115.700 -0.118 0.000 2.555 243 S HA 0.003 4.476 4.470 0.005 0.000 0.230 243 S C 1.762 176.255 174.600 -0.178 0.000 0.978 243 S CA 0.200 58.318 58.200 -0.137 0.000 0.934 243 S CB -0.352 62.806 63.200 -0.070 0.000 0.766 243 S HN 0.316 nan 8.310 nan 0.000 0.533 244 L N 0.225 121.286 121.223 -0.270 0.000 2.607 244 L HA 0.370 4.713 4.340 0.005 0.000 0.228 244 L C 0.267 176.989 176.870 -0.247 0.000 1.123 244 L CA -0.323 54.337 54.840 -0.300 0.000 0.890 244 L CB -0.241 41.534 42.059 -0.474 0.000 1.103 244 L HN 0.574 nan 8.230 nan 0.000 0.468 245 Y N -2.009 118.066 120.300 -0.375 0.000 2.615 245 Y HA 0.688 5.241 4.550 0.005 0.000 0.341 245 Y C -0.340 175.484 175.900 -0.127 0.000 1.089 245 Y CA -1.471 56.504 58.100 -0.210 0.000 1.049 245 Y CB 0.950 39.309 38.460 -0.168 0.000 1.296 245 Y HN -0.073 nan 8.280 nan 0.000 0.470 246 T N -0.981 113.572 114.554 -0.001 0.000 2.930 246 T HA 0.795 5.148 4.350 0.005 0.000 0.290 246 T C 0.467 175.227 174.700 0.100 0.000 1.052 246 T CA -0.285 61.766 62.100 -0.082 0.000 1.017 246 T CB 1.070 69.869 68.868 -0.116 0.000 1.137 246 T HN 2.265 nan 8.240 nan 0.000 0.511 247 G N 1.283 110.110 108.800 0.045 0.000 2.601 247 G HA2 -0.115 3.848 3.960 0.005 0.000 0.252 247 G HA3 -0.115 3.848 3.960 0.005 0.000 0.252 247 G C -0.127 174.893 174.900 0.200 0.000 1.294 247 G CA -0.220 44.947 45.100 0.111 0.000 0.912 247 G HN 1.246 nan 8.290 nan 0.000 0.574 248 S N -0.496 115.303 115.700 0.165 0.000 2.586 248 S HA 0.583 5.056 4.470 0.005 0.000 0.274 248 S C 0.522 175.106 174.600 -0.026 0.000 1.281 248 S CA -0.513 57.712 58.200 0.043 0.000 1.035 248 S CB 1.350 64.467 63.200 -0.138 0.000 0.962 248 S HN 0.620 nan 8.310 nan 0.000 0.512 249 L N 2.571 123.662 121.223 -0.220 0.000 2.281 249 L HA 0.310 4.653 4.340 0.005 0.000 0.285 249 L C -1.011 175.452 176.870 -0.678 0.000 1.074 249 L CA -0.211 54.343 54.840 -0.475 0.000 0.817 249 L CB 0.380 42.086 42.059 -0.589 0.000 1.168 249 L HN 0.658 nan 8.230 nan 0.000 0.434 250 W N 3.234 124.116 121.300 -0.697 0.000 2.478 250 W HA 0.422 5.086 4.660 0.005 0.000 0.318 250 W C -0.611 175.306 176.519 -1.004 0.000 1.062 250 W CA -0.185 56.602 57.345 -0.931 0.000 1.210 250 W CB 0.992 29.527 29.460 -1.542 0.000 1.325 250 W HN 0.237 nan 8.180 nan 0.000 0.496 251 Y N 1.595 121.760 120.300 -0.226 0.000 2.377 251 Y HA 0.494 5.047 4.550 0.005 0.000 0.339 251 Y C 0.543 176.638 175.900 0.325 0.000 1.011 251 Y CA -0.751 57.362 58.100 0.022 0.000 1.093 251 Y CB 2.151 40.596 38.460 -0.024 0.000 1.201 251 Y HN 0.146 nan 8.280 nan 0.000 0.455 252 T N 5.023 119.917 114.554 0.566 0.000 2.829 252 T HA 0.492 4.846 4.350 0.005 0.000 0.280 252 T C -2.878 172.006 174.700 0.306 0.000 0.999 252 T CA -2.670 59.717 62.100 0.477 0.000 0.983 252 T CB 1.056 70.178 68.868 0.424 0.000 0.968 252 T HN 0.231 nan 8.240 nan 0.000 0.446 253 P HA 0.288 nan 4.420 nan 0.000 0.271 253 P C -0.485 176.928 177.300 0.189 0.000 1.216 253 P CA -0.228 62.980 63.100 0.181 0.000 0.776 253 P CB 0.287 32.074 31.700 0.144 0.000 0.881 254 I N 3.509 124.193 120.570 0.189 0.000 2.421 254 I HA 0.117 4.290 4.170 0.005 0.000 0.291 254 I C 1.992 178.214 176.117 0.174 0.000 1.089 254 I CA 0.071 61.506 61.300 0.226 0.000 1.354 254 I CB 0.405 38.573 38.000 0.281 0.000 1.413 254 I HN 0.417 nan 8.210 nan 0.000 0.513 255 R N 5.752 126.367 120.500 0.191 0.000 2.092 255 R HA 0.047 4.390 4.340 0.005 0.000 0.231 255 R C 0.769 177.141 176.300 0.120 0.000 1.119 255 R CA 1.116 57.308 56.100 0.154 0.000 0.970 255 R CB 0.306 30.713 30.300 0.177 0.000 0.864 255 R HN 0.597 nan 8.270 nan 0.000 0.440 256 R N 0.211 120.816 120.500 0.176 0.000 2.566 256 R HA 0.110 4.454 4.340 0.005 0.000 0.271 256 R C -1.598 174.805 176.300 0.173 0.000 1.071 256 R CA -0.443 55.710 56.100 0.088 0.000 0.915 256 R CB 1.627 31.906 30.300 -0.035 0.000 1.228 256 R HN 0.024 nan 8.270 nan 0.000 0.449 257 E N 4.937 125.071 120.200 -0.109 0.000 1.856 257 E HA 0.089 4.443 4.350 0.005 0.000 0.263 257 E C -0.225 176.320 176.600 -0.092 0.000 1.137 257 E CA -0.054 56.022 56.400 -0.540 0.000 1.007 257 E CB 0.287 29.321 29.700 -1.110 0.000 1.117 257 E HN 0.480 nan 8.360 nan 0.000 0.438 258 W N 1.695 122.959 121.300 -0.060 0.000 4.559 258 W HA 0.183 4.846 4.660 0.005 0.000 0.172 258 W C -0.156 176.344 176.519 -0.032 0.000 3.305 258 W CA -0.304 57.029 57.345 -0.019 0.000 1.529 258 W CB -0.722 28.704 29.460 -0.056 0.000 1.951 258 W HN 0.044 nan 8.180 nan 0.000 0.514 259 Y N 0.835 120.914 120.300 -0.368 0.000 2.220 259 Y HA 0.187 4.740 4.550 0.005 0.000 0.347 259 Y C 0.070 175.907 175.900 -0.105 0.000 1.311 259 Y CA -0.016 57.884 58.100 -0.333 0.000 1.593 259 Y CB -0.175 37.951 38.460 -0.557 0.000 1.419 259 Y HN -0.138 nan 8.280 nan 0.000 0.614 260 Y N 0.799 121.303 120.300 0.340 0.000 2.594 260 Y HA 0.106 4.659 4.550 0.005 0.000 0.344 260 Y C 0.392 176.452 175.900 0.266 0.000 1.185 260 Y CA -0.310 58.008 58.100 0.363 0.000 1.565 260 Y CB -0.295 38.403 38.460 0.397 0.000 1.415 260 Y HN 0.409 nan 8.280 nan 0.000 0.488 261 E N 3.308 123.726 120.200 0.363 0.000 2.229 261 E HA 0.442 4.795 4.350 0.005 0.000 0.283 261 E C -0.735 176.029 176.600 0.273 0.000 1.030 261 E CA -0.567 56.014 56.400 0.301 0.000 0.836 261 E CB 0.815 30.794 29.700 0.465 0.000 1.068 261 E HN 0.453 nan 8.360 nan 0.000 0.401 262 V N 1.859 121.896 119.914 0.206 0.000 3.164 262 V HA 0.613 4.737 4.120 0.005 0.000 0.313 262 V C -0.647 175.524 176.094 0.128 0.000 1.188 262 V CA -1.012 61.390 62.300 0.169 0.000 1.058 262 V CB 1.840 33.755 31.823 0.154 0.000 1.110 262 V HN 0.522 nan 8.190 nan 0.000 0.453 263 I N 1.938 122.565 120.570 0.096 0.000 2.418 263 I HA 0.498 4.672 4.170 0.005 0.000 0.287 263 I C -0.401 175.729 176.117 0.021 0.000 1.008 263 I CA -0.514 60.835 61.300 0.081 0.000 1.104 263 I CB 1.463 39.520 38.000 0.095 0.000 1.264 263 I HN 0.593 nan 8.210 nan 0.000 0.438 264 I N 6.462 127.050 120.570 0.031 0.000 2.342 264 I HA 0.137 4.310 4.170 0.005 0.000 0.291 264 I C 1.267 177.425 176.117 0.068 0.000 1.010 264 I CA -0.239 61.047 61.300 -0.024 0.000 1.308 264 I CB 1.595 39.560 38.000 -0.059 0.000 1.400 264 I HN 0.503 nan 8.210 nan 0.000 0.488 265 V N 2.942 122.862 119.914 0.010 0.000 3.644 265 V HA 0.386 4.509 4.120 0.005 0.000 0.267 265 V C 0.607 176.728 176.094 0.046 0.000 1.277 265 V CA 0.187 62.524 62.300 0.062 0.000 1.096 265 V CB -0.128 31.704 31.823 0.016 0.000 0.828 265 V HN 0.868 nan 8.190 nan 0.000 0.446 266 R N -0.525 119.902 120.500 -0.121 0.000 2.644 266 R HA 0.648 4.991 4.340 0.005 0.000 0.257 266 R C -2.438 173.620 176.300 -0.403 0.000 1.082 266 R CA -0.386 55.552 56.100 -0.269 0.000 0.927 266 R CB 2.566 32.533 30.300 -0.555 0.000 1.258 266 R HN 0.065 nan 8.270 nan 0.000 0.459 267 V N 2.921 122.528 119.914 -0.512 0.000 2.588 267 V HA 0.471 4.594 4.120 0.005 0.000 0.304 267 V C -0.725 175.278 176.094 -0.153 0.000 1.042 267 V CA -0.706 61.374 62.300 -0.367 0.000 0.877 267 V CB 1.927 33.408 31.823 -0.570 0.000 0.996 267 V HN 0.771 nan 8.190 nan 0.000 0.425 268 E N 4.470 124.640 120.200 -0.050 0.000 2.256 268 E HA 0.637 4.990 4.350 0.005 0.000 0.267 268 E C -1.456 175.138 176.600 -0.010 0.000 0.892 268 E CA -0.843 55.548 56.400 -0.014 0.000 0.775 268 E CB 2.640 32.366 29.700 0.044 0.000 1.207 268 E HN 0.379 nan 8.360 nan 0.000 0.420 269 I N 2.505 123.076 120.570 0.001 0.000 2.418 269 I HA 0.197 4.370 4.170 0.005 0.000 0.287 269 I C 0.477 176.618 176.117 0.039 0.000 1.008 269 I CA -0.408 60.904 61.300 0.021 0.000 1.104 269 I CB 0.940 38.947 38.000 0.011 0.000 1.264 269 I HN 0.801 nan 8.210 nan 0.000 0.438 270 N N 4.396 123.135 118.700 0.066 0.000 2.740 270 N HA -0.220 4.523 4.740 0.005 0.000 0.248 270 N C 1.145 176.682 175.510 0.045 0.000 1.062 270 N CA 0.673 53.762 53.050 0.066 0.000 0.704 270 N CB -0.280 38.244 38.487 0.062 0.000 0.968 270 N HN 1.193 nan 8.380 nan 0.000 0.547 271 G N -0.858 107.968 108.800 0.043 0.000 2.196 271 G HA2 -0.339 3.624 3.960 0.005 0.000 0.268 271 G HA3 -0.339 3.624 3.960 0.005 0.000 0.268 271 G C -0.157 174.754 174.900 0.019 0.000 0.975 271 G CA 0.862 45.985 45.100 0.037 0.000 0.648 271 G HN 0.543 nan 8.290 nan 0.000 0.538 272 Q N 0.944 120.751 119.800 0.012 0.000 2.303 272 Q HA 0.340 4.683 4.340 0.005 0.000 0.257 272 Q C -0.362 175.629 176.000 -0.014 0.000 0.941 272 Q CA -0.645 55.157 55.803 -0.002 0.000 0.931 272 Q CB 1.641 30.379 28.738 -0.001 0.000 1.215 272 Q HN 0.384 nan 8.270 nan 0.000 0.437 273 D N 2.392 122.774 120.400 -0.030 0.000 2.493 273 D HA -0.065 4.578 4.640 0.005 0.000 0.240 273 D C 0.947 177.243 176.300 -0.006 0.000 1.142 273 D CA 0.261 54.237 54.000 -0.041 0.000 0.872 273 D CB 0.863 41.629 40.800 -0.058 0.000 1.173 273 D HN 0.519 nan 8.370 nan 0.000 0.467 274 L N 3.102 124.338 121.223 0.022 0.000 2.275 274 L HA -0.086 4.257 4.340 0.005 0.000 0.215 274 L C 0.976 177.886 176.870 0.067 0.000 1.119 274 L CA 0.545 55.422 54.840 0.061 0.000 0.790 274 L CB -0.419 41.716 42.059 0.126 0.000 0.919 274 L HN 0.608 nan 8.230 nan 0.000 0.443 275 K N 0.818 121.258 120.400 0.066 0.000 3.619 275 K HA -0.165 4.158 4.320 0.005 0.000 0.275 275 K C -0.537 176.067 176.600 0.006 0.000 0.993 275 K CA 0.596 56.898 56.287 0.025 0.000 0.787 275 K CB -1.239 31.261 32.500 0.000 0.000 1.431 275 K HN 0.304 nan 8.250 nan 0.000 0.451 276 M N 0.207 119.802 119.600 -0.009 0.000 2.644 276 M HA 0.228 4.711 4.480 0.005 0.000 0.304 276 M C 0.039 176.218 176.300 -0.202 0.000 1.215 276 M CA -1.030 54.190 55.300 -0.134 0.000 0.871 276 M CB 1.544 33.983 32.600 -0.268 0.000 1.740 276 M HN 0.078 nan 8.290 nan 0.000 0.464 277 D N 1.375 121.663 120.400 -0.187 0.000 2.531 277 D HA -0.020 4.623 4.640 0.005 0.000 0.239 277 D C 1.147 177.266 176.300 -0.302 0.000 1.144 277 D CA 0.031 53.930 54.000 -0.168 0.000 0.869 277 D CB 1.075 41.805 40.800 -0.117 0.000 1.160 277 D HN 0.874 nan 8.370 nan 0.000 0.484 278 c N 3.814 122.296 118.600 -0.196 0.000 2.419 278 c HA -0.032 4.541 4.570 0.005 0.000 0.283 278 c C 2.135 176.154 174.090 -0.118 0.000 1.373 278 c CA 0.030 56.253 56.329 -0.176 0.000 1.781 278 c CB -0.687 41.875 42.510 0.086 0.000 1.886 278 c HN 0.627 nan 8.230 nan 0.000 0.520 279 K N 0.968 121.336 120.400 -0.054 0.000 2.211 279 K HA -0.114 4.209 4.320 0.005 0.000 0.204 279 K C 2.139 178.798 176.600 0.098 0.000 1.047 279 K CA 1.566 57.901 56.287 0.080 0.000 0.935 279 K CB -0.158 32.405 32.500 0.105 0.000 0.728 279 K HN 0.577 nan 8.250 nan 0.000 0.452 280 E N 0.063 120.197 120.200 -0.110 0.000 2.204 280 E HA -0.178 4.175 4.350 0.005 0.000 0.195 280 E C 1.728 178.323 176.600 -0.009 0.000 0.990 280 E CA 1.257 57.602 56.400 -0.092 0.000 0.821 280 E CB -0.180 29.382 29.700 -0.230 0.000 0.750 280 E HN 0.565 nan 8.360 nan 0.000 0.477 281 Y N 0.717 121.066 120.300 0.081 0.000 2.439 281 Y HA -0.020 4.533 4.550 0.005 0.000 0.292 281 Y C 1.522 177.451 175.900 0.049 0.000 1.130 281 Y CA 0.347 58.476 58.100 0.048 0.000 1.254 281 Y CB 0.181 38.652 38.460 0.019 0.000 1.000 281 Y HN 0.018 nan 8.280 nan 0.000 0.554 282 N N -0.912 117.911 118.700 0.206 0.000 2.282 282 N HA -0.012 4.731 4.740 0.005 0.000 0.240 282 N C -0.935 174.638 175.510 0.106 0.000 1.182 282 N CA -0.138 53.008 53.050 0.160 0.000 0.874 282 N CB 0.154 38.757 38.487 0.193 0.000 1.126 282 N HN 0.322 nan 8.380 nan 0.000 0.516 283 Y N 3.071 123.294 120.300 -0.129 0.000 2.486 283 Y HA 0.055 4.608 4.550 0.006 0.000 0.348 283 Y C 0.699 176.402 175.900 -0.328 0.000 1.000 283 Y CA -0.328 57.470 58.100 -0.503 0.000 1.253 283 Y CB 0.563 38.703 38.460 -0.533 0.000 1.140 283 Y HN 0.020 nan 8.280 nan 0.000 0.526 284 D N 4.339 124.259 120.400 -0.800 0.000 2.398 284 D HA 0.078 4.721 4.640 0.005 0.000 0.210 284 D C -0.577 175.708 176.300 -0.025 0.000 1.094 284 D CA -0.005 53.719 54.000 -0.461 0.000 0.839 284 D CB 0.235 40.833 40.800 -0.337 0.000 0.963 284 D HN 0.648 nan 8.370 nan 0.000 0.506 285 K N -1.675 118.693 120.400 -0.054 0.000 2.607 285 K HA 0.599 4.922 4.320 0.005 0.000 0.287 285 K C -1.544 175.042 176.600 -0.022 0.000 0.996 285 K CA -0.825 55.502 56.287 0.067 0.000 0.876 285 K CB 1.396 33.965 32.500 0.115 0.000 1.496 285 K HN -0.185 nan 8.250 nan 0.000 0.415 286 S N 1.047 116.763 115.700 0.026 0.000 2.521 286 S HA 0.684 5.158 4.470 0.005 0.000 0.295 286 S C -0.596 174.004 174.600 0.001 0.000 1.098 286 S CA -0.864 57.335 58.200 -0.002 0.000 0.999 286 S CB 0.695 63.919 63.200 0.040 0.000 1.034 286 S HN 0.607 nan 8.310 nan 0.000 0.483 287 I N -0.908 119.640 120.570 -0.037 0.000 2.969 287 I HA 0.800 4.973 4.170 0.005 0.000 0.307 287 I C -1.399 174.771 176.117 0.089 0.000 1.149 287 I CA -1.259 60.048 61.300 0.011 0.000 1.008 287 I CB 1.902 39.804 38.000 -0.163 0.000 1.232 287 I HN 0.277 nan 8.210 nan 0.000 0.435 288 V N 2.825 122.865 119.914 0.210 0.000 2.347 288 V HA 0.433 4.556 4.120 0.005 0.000 0.280 288 V C -0.936 175.322 176.094 0.274 0.000 1.021 288 V CA 0.052 62.499 62.300 0.246 0.000 0.847 288 V CB 0.991 32.976 31.823 0.271 0.000 0.990 288 V HN 0.761 nan 8.190 nan 0.000 0.444 289 D N 2.949 123.457 120.400 0.180 0.000 2.330 289 D HA 0.186 4.829 4.640 0.005 0.000 0.249 289 D C 1.042 177.393 176.300 0.085 0.000 1.306 289 D CA -0.033 54.043 54.000 0.125 0.000 0.956 289 D CB 1.789 42.631 40.800 0.071 0.000 1.261 289 D HN 0.480 nan 8.370 nan 0.000 0.544 290 S N 1.089 116.823 115.700 0.057 0.000 2.515 290 S HA 0.011 4.484 4.470 0.005 0.000 0.231 290 S C 1.815 176.425 174.600 0.017 0.000 0.987 290 S CA 0.716 58.932 58.200 0.028 0.000 0.936 290 S CB 0.110 63.287 63.200 -0.038 0.000 0.766 290 S HN 0.372 nan 8.310 nan 0.000 0.528 291 G N 0.314 109.107 108.800 -0.012 0.000 2.880 291 G HA2 0.238 4.202 3.960 0.005 0.000 0.209 291 G HA3 0.238 4.202 3.960 0.005 0.000 0.209 291 G C 0.220 175.097 174.900 -0.038 0.000 1.157 291 G CA 0.130 45.192 45.100 -0.063 0.000 0.779 291 G HN 0.486 nan 8.290 nan 0.000 0.539 292 T N 0.125 114.684 114.554 0.008 0.000 2.797 292 T HA 0.384 4.738 4.350 0.005 0.000 0.279 292 T C 1.268 175.993 174.700 0.042 0.000 0.991 292 T CA -0.367 61.743 62.100 0.017 0.000 0.979 292 T CB 1.953 70.829 68.868 0.012 0.000 0.943 292 T HN -0.043 nan 8.240 nan 0.000 0.444 293 T N 3.119 117.699 114.554 0.044 0.000 2.770 293 T HA -0.002 4.352 4.350 0.005 0.000 0.263 293 T C 1.065 175.799 174.700 0.056 0.000 1.039 293 T CA 0.910 63.048 62.100 0.063 0.000 1.142 293 T CB -0.057 68.843 68.868 0.054 0.000 0.868 293 T HN 0.391 nan 8.240 nan 0.000 0.435 294 N N 1.114 119.831 118.700 0.028 0.000 2.463 294 N HA 0.367 5.110 4.740 0.005 0.000 0.270 294 N C -0.749 174.766 175.510 0.008 0.000 1.205 294 N CA -0.767 52.288 53.050 0.008 0.000 0.974 294 N CB 0.374 38.847 38.487 -0.025 0.000 1.197 294 N HN 0.084 nan 8.380 nan 0.000 0.504 295 L N 1.390 122.609 121.223 -0.006 0.000 2.369 295 L HA 0.223 4.566 4.340 0.005 0.000 0.279 295 L C -0.158 176.700 176.870 -0.021 0.000 1.108 295 L CA 0.227 55.061 54.840 -0.010 0.000 0.852 295 L CB -0.233 41.814 42.059 -0.020 0.000 1.169 295 L HN 0.343 nan 8.230 nan 0.000 0.452 296 R N 6.057 126.545 120.500 -0.019 0.000 2.393 296 R HA 0.686 5.029 4.340 0.005 0.000 0.310 296 R C -1.202 175.094 176.300 -0.007 0.000 0.968 296 R CA -0.753 55.329 56.100 -0.030 0.000 0.867 296 R CB 1.326 31.590 30.300 -0.060 0.000 1.124 296 R HN 0.605 nan 8.270 nan 0.000 0.450 297 L N 3.588 124.832 121.223 0.035 0.000 2.362 297 L HA 0.501 4.844 4.340 0.005 0.000 0.271 297 L C -2.340 174.570 176.870 0.067 0.000 1.002 297 L CA -2.766 52.126 54.840 0.087 0.000 0.818 297 L CB 2.278 44.452 42.059 0.192 0.000 1.298 297 L HN 0.277 nan 8.230 nan 0.000 0.420 298 P HA -0.045 nan 4.420 nan 0.000 0.265 298 P C 0.275 177.658 177.300 0.139 0.000 1.187 298 P CA -0.000 63.140 63.100 0.067 0.000 0.766 298 P CB 0.642 32.413 31.700 0.117 0.000 0.820 299 K N 4.263 124.732 120.400 0.114 0.000 2.077 299 K HA -0.294 4.029 4.320 0.005 0.000 0.213 299 K C 1.780 178.502 176.600 0.203 0.000 1.051 299 K CA 2.073 58.451 56.287 0.152 0.000 0.929 299 K CB -0.193 32.368 32.500 0.101 0.000 0.715 299 K HN 0.252 nan 8.250 nan 0.000 0.451 300 K N 0.156 120.646 120.400 0.150 0.000 2.057 300 K HA -0.119 4.204 4.320 0.005 0.000 0.207 300 K C 1.889 178.563 176.600 0.124 0.000 1.049 300 K CA 1.580 57.934 56.287 0.111 0.000 0.931 300 K CB 0.077 32.615 32.500 0.063 0.000 0.714 300 K HN 0.088 nan 8.250 nan 0.000 0.440 301 V N 0.989 120.999 119.914 0.161 0.000 2.379 301 V HA -0.199 3.924 4.120 0.005 0.000 0.245 301 V C 2.027 178.222 176.094 0.168 0.000 1.044 301 V CA 1.678 64.088 62.300 0.184 0.000 1.036 301 V CB -0.641 31.329 31.823 0.246 0.000 0.664 301 V HN 0.323 nan 8.190 nan 0.000 0.453 302 F N 1.521 121.509 119.950 0.063 0.000 2.095 302 F HA -0.188 4.342 4.527 0.005 0.000 0.298 302 F C 2.488 178.324 175.800 0.060 0.000 1.104 302 F CA 2.000 60.036 58.000 0.059 0.000 1.232 302 F CB -0.184 38.850 39.000 0.057 0.000 0.987 302 F HN 0.108 nan 8.300 nan 0.000 0.475 303 E N 0.701 120.957 120.200 0.093 0.000 2.077 303 E HA -0.180 4.173 4.350 0.005 0.000 0.193 303 E C 2.438 178.967 176.600 -0.117 0.000 0.989 303 E CA 1.230 57.610 56.400 -0.034 0.000 0.800 303 E CB -1.004 28.748 29.700 0.088 0.000 0.746 303 E HN 0.513 nan 8.360 nan 0.000 0.452 304 A N 1.480 124.271 122.820 -0.047 0.000 1.902 304 A HA -0.064 4.259 4.320 0.005 0.000 0.217 304 A C 2.431 179.960 177.584 -0.091 0.000 1.181 304 A CA 2.081 54.088 52.037 -0.050 0.000 0.623 304 A CB -0.608 18.398 19.000 0.010 0.000 0.818 304 A HN 0.266 nan 8.150 nan 0.000 0.443 305 A N -0.520 122.239 122.820 -0.102 0.000 1.877 305 A HA -0.032 4.291 4.320 0.005 0.000 0.216 305 A C 2.235 179.710 177.584 -0.182 0.000 1.186 305 A CA 1.854 53.821 52.037 -0.117 0.000 0.620 305 A CB -1.054 17.888 19.000 -0.096 0.000 0.822 305 A HN 0.404 nan 8.150 nan 0.000 0.443 306 V N 0.464 120.178 119.914 -0.334 0.000 2.332 306 V HA -0.297 3.826 4.120 0.005 0.000 0.248 306 V C 2.575 178.393 176.094 -0.461 0.000 1.055 306 V CA 2.447 64.482 62.300 -0.441 0.000 1.038 306 V CB -0.669 30.781 31.823 -0.622 0.000 0.651 306 V HN 0.708 nan 8.190 nan 0.000 0.450 307 K N -0.252 119.955 120.400 -0.323 0.000 2.063 307 K HA -0.218 4.105 4.320 0.005 0.000 0.208 307 K C 2.462 178.940 176.600 -0.203 0.000 1.048 307 K CA 1.921 58.055 56.287 -0.255 0.000 0.928 307 K CB -0.283 32.120 32.500 -0.161 0.000 0.713 307 K HN 0.413 nan 8.250 nan 0.000 0.442 308 S N 0.321 115.932 115.700 -0.148 0.000 2.387 308 S HA -0.030 4.443 4.470 0.005 0.000 0.226 308 S C 1.891 176.455 174.600 -0.060 0.000 1.026 308 S CA 0.823 58.972 58.200 -0.085 0.000 0.972 308 S CB -0.163 63.007 63.200 -0.050 0.000 0.814 308 S HN 0.338 nan 8.310 nan 0.000 0.477 309 I N 1.034 121.564 120.570 -0.067 0.000 2.252 309 I HA -0.138 4.035 4.170 0.005 0.000 0.245 309 I C 2.561 178.693 176.117 0.025 0.000 1.102 309 I CA 1.054 62.396 61.300 0.071 0.000 1.385 309 I CB -0.259 37.877 38.000 0.226 0.000 1.064 309 I HN 0.221 nan 8.210 nan 0.000 0.414 310 K N 0.977 121.198 120.400 -0.297 0.000 2.020 310 K HA -0.226 4.098 4.320 0.005 0.000 0.212 310 K C 2.291 178.833 176.600 -0.097 0.000 1.050 310 K CA 1.809 57.920 56.287 -0.293 0.000 0.929 310 K CB -0.348 31.832 32.500 -0.533 0.000 0.714 310 K HN 0.330 nan 8.250 nan 0.000 0.443 311 A N 1.314 124.069 122.820 -0.108 0.000 1.883 311 A HA -0.190 4.133 4.320 0.005 0.000 0.217 311 A C 2.361 179.924 177.584 -0.036 0.000 1.186 311 A CA 2.115 54.112 52.037 -0.067 0.000 0.624 311 A CB -0.874 18.088 19.000 -0.064 0.000 0.822 311 A HN 0.392 nan 8.150 nan 0.000 0.444 312 A N 0.010 122.824 122.820 -0.010 0.000 1.940 312 A HA -0.069 4.254 4.320 0.005 0.000 0.219 312 A C 2.239 179.809 177.584 -0.025 0.000 1.176 312 A CA 2.223 54.265 52.037 0.008 0.000 0.631 312 A CB -0.766 18.272 19.000 0.063 0.000 0.814 312 A HN 1.134 nan 8.150 nan 0.000 0.446 313 S N -0.170 115.515 115.700 -0.025 0.000 2.614 313 S HA 0.099 4.572 4.470 0.005 0.000 0.230 313 S C 1.330 175.877 174.600 -0.089 0.000 0.952 313 S CA 0.629 58.756 58.200 -0.122 0.000 0.949 313 S CB -0.437 62.644 63.200 -0.200 0.000 0.786 313 S HN 0.758 nan 8.310 nan 0.000 0.478 314 S N 0.611 116.270 115.700 -0.068 0.000 2.500 314 S HA -0.120 4.353 4.470 0.005 0.000 0.239 314 S C 1.661 176.196 174.600 -0.108 0.000 0.989 314 S CA 1.261 59.414 58.200 -0.079 0.000 0.951 314 S CB -1.171 61.991 63.200 -0.064 0.000 0.759 314 S HN 0.532 nan 8.310 nan 0.000 0.523 315 T N 1.417 115.905 114.554 -0.111 0.000 2.897 315 T HA -0.026 4.327 4.350 0.005 0.000 0.271 315 T C 0.320 174.934 174.700 -0.143 0.000 1.084 315 T CA 1.006 63.041 62.100 -0.108 0.000 1.123 315 T CB -0.274 68.539 68.868 -0.092 0.000 0.865 315 T HN 0.679 nan 8.240 nan 0.000 0.496 316 E N 0.546 120.608 120.200 -0.230 0.000 2.288 316 E HA 0.419 4.772 4.350 0.005 0.000 0.268 316 E C -1.012 175.200 176.600 -0.648 0.000 0.885 316 E CA -0.957 55.205 56.400 -0.396 0.000 0.767 316 E CB 1.558 31.030 29.700 -0.379 0.000 1.220 316 E HN -0.034 nan 8.360 nan 0.000 0.427 317 K N 2.482 122.517 120.400 -0.609 0.000 2.358 317 K HA 0.423 4.746 4.320 0.005 0.000 0.260 317 K C -1.006 175.317 176.600 -0.462 0.000 0.956 317 K CA -0.385 55.644 56.287 -0.430 0.000 0.834 317 K CB 0.953 33.353 32.500 -0.167 0.000 1.102 317 K HN 0.373 nan 8.250 nan 0.000 0.431 318 F N 2.952 122.992 119.950 0.150 0.000 2.470 318 F HA 0.384 4.914 4.527 0.006 0.000 0.329 318 F C -1.411 174.477 175.800 0.146 0.000 1.072 318 F CA -2.229 55.787 58.000 0.028 0.000 0.989 318 F CB 0.615 39.486 39.000 -0.215 0.000 1.193 318 F HN 0.311 nan 8.300 nan 0.000 0.481 319 P HA 0.033 nan 4.420 nan 0.000 0.268 319 P C -0.013 177.485 177.300 0.330 0.000 1.205 319 P CA -0.034 63.200 63.100 0.223 0.000 0.771 319 P CB 0.815 32.598 31.700 0.137 0.000 0.858 320 D N 2.552 123.140 120.400 0.312 0.000 2.172 320 D HA -0.155 4.488 4.640 0.005 0.000 0.196 320 D C 2.137 178.627 176.300 0.317 0.000 0.999 320 D CA 2.031 56.247 54.000 0.361 0.000 0.856 320 D CB -0.725 40.212 40.800 0.228 0.000 0.934 320 D HN 0.633 nan 8.370 nan 0.000 0.453 321 G N 0.120 109.051 108.800 0.219 0.000 2.450 321 G HA2 -0.287 3.677 3.960 0.005 0.000 0.220 321 G HA3 -0.287 3.677 3.960 0.005 0.000 0.220 321 G C 1.446 176.439 174.900 0.154 0.000 1.130 321 G CA 0.482 45.683 45.100 0.168 0.000 0.760 321 G HN 0.286 nan 8.290 nan 0.000 0.557 322 F N 0.578 120.512 119.950 -0.027 0.000 2.102 322 F HA -0.057 4.473 4.527 0.005 0.000 0.298 322 F C 2.221 177.913 175.800 -0.180 0.000 1.105 322 F CA 1.266 59.142 58.000 -0.207 0.000 1.239 322 F CB -0.430 38.276 39.000 -0.489 0.000 0.991 322 F HN 0.232 nan 8.300 nan 0.000 0.474 323 W N 0.484 121.663 121.300 -0.201 0.000 2.465 323 W HA -0.008 4.656 4.660 0.005 0.000 0.268 323 W C 1.716 178.309 176.519 0.124 0.000 1.242 323 W CA 0.460 57.608 57.345 -0.327 0.000 1.248 323 W CB -0.452 28.918 29.460 -0.149 0.000 1.118 323 W HN 0.003 nan 8.180 nan 0.000 0.587 324 L N 0.353 121.756 121.223 0.300 0.000 2.611 324 L HA 0.308 4.651 4.340 0.005 0.000 0.229 324 L C 1.778 178.750 176.870 0.170 0.000 1.137 324 L CA 0.490 55.495 54.840 0.276 0.000 0.901 324 L CB -0.819 41.363 42.059 0.205 0.000 1.098 324 L HN 0.206 nan 8.230 nan 0.000 0.456 325 G N 0.772 109.644 108.800 0.121 0.000 2.179 325 G HA2 -0.310 3.653 3.960 0.005 0.000 0.257 325 G HA3 -0.310 3.653 3.960 0.005 0.000 0.257 325 G C 0.614 175.554 174.900 0.067 0.000 1.010 325 G CA 0.614 45.759 45.100 0.076 0.000 0.736 325 G HN 0.534 nan 8.290 nan 0.000 0.513 326 E N -0.917 119.328 120.200 0.076 0.000 2.472 326 E HA 0.196 4.549 4.350 0.005 0.000 0.196 326 E C 0.917 177.559 176.600 0.069 0.000 1.033 326 E CA 0.280 56.722 56.400 0.070 0.000 0.886 326 E CB 0.414 30.161 29.700 0.077 0.000 0.944 326 E HN 0.604 nan 8.360 nan 0.000 0.492 327 Q N 0.502 120.354 119.800 0.086 0.000 2.353 327 Q HA 0.336 4.679 4.340 0.005 0.000 0.275 327 Q C -1.379 174.694 176.000 0.121 0.000 1.029 327 Q CA -0.504 55.350 55.803 0.085 0.000 0.848 327 Q CB 1.715 30.509 28.738 0.092 0.000 1.390 327 Q HN 0.051 nan 8.270 nan 0.000 0.401 328 L N 1.539 122.798 121.223 0.059 0.000 2.439 328 L HA 0.533 4.877 4.340 0.005 0.000 0.261 328 L C -0.070 176.748 176.870 -0.087 0.000 1.153 328 L CA -0.686 54.176 54.840 0.038 0.000 0.808 328 L CB 1.135 43.180 42.059 -0.023 0.000 1.126 328 L HN 0.350 nan 8.230 nan 0.000 0.460 329 V N 1.410 121.186 119.914 -0.230 0.000 2.459 329 V HA 0.465 4.588 4.120 0.005 0.000 0.295 329 V C -0.728 175.022 176.094 -0.573 0.000 1.029 329 V CA -0.297 61.620 62.300 -0.638 0.000 0.874 329 V CB 1.505 32.535 31.823 -1.322 0.000 0.985 329 V HN 0.867 nan 8.190 nan 0.000 0.438 330 c N 6.543 124.738 118.600 -0.674 0.000 2.563 330 c HA 0.715 5.288 4.570 0.005 0.000 0.314 330 c C -0.869 172.892 174.090 -0.549 0.000 1.199 330 c CA -1.056 55.015 56.329 -0.429 0.000 1.564 330 c CB 1.308 43.676 42.510 -0.237 0.000 2.173 330 c HN 0.909 nan 8.230 nan 0.000 0.485 331 W N 1.167 122.461 121.300 -0.011 0.000 2.936 331 W HA 0.408 5.071 4.660 0.005 0.000 0.338 331 W C -0.118 176.392 176.519 -0.015 0.000 1.121 331 W CA -0.533 56.804 57.345 -0.013 0.000 1.209 331 W CB 1.148 30.593 29.460 -0.025 0.000 1.420 331 W HN 0.734 nan 8.180 nan 0.000 0.516 332 Q N 1.759 121.688 119.800 0.215 0.000 2.368 332 Q HA 0.187 4.530 4.340 0.005 0.000 0.331 332 Q C 0.478 176.551 176.000 0.122 0.000 1.086 332 Q CA 0.316 56.193 55.803 0.124 0.000 1.031 332 Q CB 0.691 29.488 28.738 0.097 0.000 1.125 332 Q HN 0.454 nan 8.270 nan 0.000 0.389 333 A N 3.653 126.521 122.820 0.080 0.000 2.598 333 A HA 0.264 4.587 4.320 0.005 0.000 0.239 333 A C 1.313 178.941 177.584 0.073 0.000 1.032 333 A CA 0.830 52.910 52.037 0.072 0.000 0.760 333 A CB -0.776 18.251 19.000 0.044 0.000 0.946 333 A HN 1.508 nan 8.150 nan 0.000 0.512 334 G N 1.501 110.354 108.800 0.087 0.000 2.184 334 G HA2 -0.246 3.717 3.960 0.005 0.000 0.264 334 G HA3 -0.246 3.717 3.960 0.005 0.000 0.264 334 G C 0.825 175.757 174.900 0.053 0.000 0.975 334 G CA 1.344 46.493 45.100 0.081 0.000 0.642 334 G HN 2.298 nan 8.290 nan 0.000 0.536 335 T N -1.596 112.973 114.554 0.024 0.000 3.174 335 T HA 0.448 4.801 4.350 0.005 0.000 0.269 335 T C 0.744 175.276 174.700 -0.280 0.000 1.017 335 T CA 0.860 62.926 62.100 -0.057 0.000 0.899 335 T CB 0.322 69.190 68.868 -0.000 0.000 1.077 335 T HN 0.333 nan 8.240 nan 0.000 0.552 336 T N 5.972 120.287 114.554 -0.398 0.000 2.871 336 T HA 0.189 4.542 4.350 0.005 0.000 0.296 336 T C -2.205 171.800 174.700 -1.158 0.000 0.998 336 T CA -0.550 60.918 62.100 -1.052 0.000 1.162 336 T CB 0.721 68.825 68.868 -1.274 0.000 0.947 336 T HN 0.250 nan 8.240 nan 0.000 0.536 337 P HA 0.136 nan 4.420 nan 0.000 0.225 337 P C 0.221 177.306 177.300 -0.357 0.000 1.813 337 P CA -0.396 62.335 63.100 -0.615 0.000 1.013 337 P CB -0.294 31.108 31.700 -0.497 0.000 1.961 338 W N 1.603 122.804 121.300 -0.164 0.000 2.305 338 W HA -0.202 4.461 4.660 0.005 0.000 0.308 338 W C 1.841 178.392 176.519 0.054 0.000 1.226 338 W CA 1.023 58.336 57.345 -0.054 0.000 1.253 338 W CB -1.517 27.892 29.460 -0.085 0.000 1.146 338 W HN 0.263 nan 8.180 nan 0.000 0.507 339 N N 0.554 119.371 118.700 0.196 0.000 2.443 339 N HA -0.116 4.627 4.740 0.005 0.000 0.184 339 N C 1.631 177.163 175.510 0.038 0.000 1.037 339 N CA 1.215 54.309 53.050 0.074 0.000 0.896 339 N CB -0.395 38.048 38.487 -0.074 0.000 0.959 339 N HN 0.323 nan 8.380 nan 0.000 0.442 340 I N -2.721 117.854 120.570 0.008 0.000 3.419 340 I HA 0.135 4.308 4.170 0.005 0.000 0.286 340 I C -0.493 175.533 176.117 -0.151 0.000 1.268 340 I CA 0.214 61.444 61.300 -0.117 0.000 1.414 340 I CB 0.052 37.915 38.000 -0.227 0.000 1.074 340 I HN -0.212 nan 8.210 nan 0.000 0.457 341 F N 3.832 123.872 119.950 0.151 0.000 2.404 341 F HA 0.573 5.104 4.527 0.006 0.000 0.339 341 F C -2.045 173.914 175.800 0.264 0.000 1.105 341 F CA -2.643 55.517 58.000 0.266 0.000 1.087 341 F CB 0.710 39.877 39.000 0.279 0.000 1.143 341 F HN -0.117 nan 8.300 nan 0.000 0.491 342 P HA 0.196 nan 4.420 nan 0.000 0.278 342 P C -0.745 176.788 177.300 0.388 0.000 1.258 342 P CA -0.293 63.002 63.100 0.325 0.000 0.811 342 P CB 1.481 33.324 31.700 0.238 0.000 1.063 343 V N 2.310 122.378 119.914 0.258 0.000 2.649 343 V HA 0.164 4.287 4.120 0.005 0.000 0.292 343 V C 0.772 176.975 176.094 0.181 0.000 1.055 343 V CA -0.188 62.253 62.300 0.236 0.000 1.023 343 V CB 0.358 32.272 31.823 0.151 0.000 0.992 343 V HN 0.327 nan 8.190 nan 0.000 0.480 344 I N 3.487 124.160 120.570 0.172 0.000 2.354 344 I HA 0.345 4.518 4.170 0.005 0.000 0.292 344 I C 0.072 176.190 176.117 0.002 0.000 0.989 344 I CA 0.026 61.358 61.300 0.054 0.000 1.188 344 I CB 1.701 39.698 38.000 -0.006 0.000 1.342 344 I HN 0.500 nan 8.210 nan 0.000 0.457 345 S N 7.242 122.910 115.700 -0.053 0.000 2.437 345 S HA 0.584 5.057 4.470 0.005 0.000 0.305 345 S C -0.346 174.132 174.600 -0.203 0.000 1.109 345 S CA -0.600 57.502 58.200 -0.164 0.000 1.099 345 S CB 0.985 64.072 63.200 -0.188 0.000 1.004 345 S HN 0.353 nan 8.310 nan 0.000 0.475 346 L N 3.973 125.004 121.223 -0.319 0.000 2.280 346 L HA 0.461 4.804 4.340 0.005 0.000 0.287 346 L C -1.236 175.342 176.870 -0.488 0.000 1.023 346 L CA -0.745 53.894 54.840 -0.334 0.000 0.819 346 L CB 0.573 42.433 42.059 -0.332 0.000 1.212 346 L HN 0.613 nan 8.230 nan 0.000 0.420 347 Y N 4.073 124.095 120.300 -0.464 0.000 2.350 347 Y HA 0.432 4.985 4.550 0.005 0.000 0.340 347 Y C 0.143 175.732 175.900 -0.518 0.000 1.006 347 Y CA -0.294 57.501 58.100 -0.508 0.000 1.166 347 Y CB 0.994 39.201 38.460 -0.421 0.000 1.168 347 Y HN 0.377 nan 8.280 nan 0.000 0.502 348 L N 4.487 125.306 121.223 -0.673 0.000 2.322 348 L HA 0.441 4.784 4.340 0.005 0.000 0.279 348 L C 0.233 176.867 176.870 -0.393 0.000 1.036 348 L CA -0.979 53.490 54.840 -0.619 0.000 0.807 348 L CB 1.443 42.938 42.059 -0.940 0.000 1.226 348 L HN 0.635 nan 8.230 nan 0.000 0.433 349 M N 1.866 121.393 119.600 -0.121 0.000 2.261 349 M HA 0.109 4.592 4.480 0.005 0.000 0.350 349 M C 0.612 177.005 176.300 0.156 0.000 1.343 349 M CA 0.421 55.741 55.300 0.032 0.000 1.003 349 M CB 0.505 33.148 32.600 0.072 0.000 1.848 349 M HN 0.718 nan 8.290 nan 0.000 0.456 350 G N 3.295 112.234 108.800 0.231 0.000 2.588 350 G HA2 0.186 4.149 3.960 0.005 0.000 0.281 350 G HA3 0.186 4.149 3.960 0.005 0.000 0.281 350 G C 0.128 175.192 174.900 0.273 0.000 1.236 350 G CA -0.483 44.837 45.100 0.368 0.000 0.969 350 G HN 0.863 nan 8.290 nan 0.000 0.504 351 E N -1.337 119.024 120.200 0.268 0.000 2.478 351 E HA 0.057 4.411 4.350 0.005 0.000 0.194 351 E C 0.212 176.892 176.600 0.134 0.000 1.045 351 E CA 0.231 56.738 56.400 0.178 0.000 0.868 351 E CB 0.555 30.345 29.700 0.149 0.000 0.885 351 E HN 0.067 nan 8.360 nan 0.000 0.505 352 V N 1.400 121.404 119.914 0.150 0.000 2.628 352 V HA 0.131 4.254 4.120 0.005 0.000 0.306 352 V C 0.281 176.442 176.094 0.112 0.000 1.045 352 V CA -0.823 61.547 62.300 0.116 0.000 0.905 352 V CB 1.966 33.859 31.823 0.116 0.000 0.997 352 V HN -0.024 nan 8.190 nan 0.000 0.436 353 T N 4.557 119.162 114.554 0.085 0.000 2.891 353 T HA 0.007 4.360 4.350 0.005 0.000 0.296 353 T C 0.714 175.462 174.700 0.080 0.000 1.025 353 T CA 0.383 62.528 62.100 0.074 0.000 1.149 353 T CB 0.036 68.937 68.868 0.056 0.000 1.007 353 T HN 0.792 nan 8.240 nan 0.000 0.528 354 Q N -0.428 119.418 119.800 0.077 0.000 2.393 354 Q HA -0.199 4.144 4.340 0.005 0.000 0.235 354 Q C 0.078 176.138 176.000 0.100 0.000 0.823 354 Q CA 1.354 57.202 55.803 0.075 0.000 1.284 354 Q CB -1.311 27.462 28.738 0.058 0.000 1.669 354 Q HN 0.811 nan 8.270 nan 0.000 0.597 355 Q N 0.040 119.918 119.800 0.129 0.000 2.215 355 Q HA 0.679 5.022 4.340 0.005 0.000 0.256 355 Q C 0.164 176.286 176.000 0.203 0.000 0.972 355 Q CA 0.006 55.914 55.803 0.175 0.000 0.889 355 Q CB 2.035 30.894 28.738 0.201 0.000 1.281 355 Q HN 0.290 nan 8.270 nan 0.000 0.456 356 S N 0.290 116.139 115.700 0.248 0.000 2.625 356 S HA 0.796 5.270 4.470 0.005 0.000 0.271 356 S C -1.147 173.626 174.600 0.288 0.000 1.161 356 S CA -0.906 57.425 58.200 0.220 0.000 0.820 356 S CB 1.037 64.323 63.200 0.142 0.000 1.137 356 S HN 0.572 nan 8.310 nan 0.000 0.470 357 F N -0.907 119.031 119.950 -0.020 0.000 2.620 357 F HA 0.903 5.433 4.527 0.005 0.000 0.320 357 F C -0.493 175.073 175.800 -0.389 0.000 1.069 357 F CA -1.296 56.538 58.000 -0.277 0.000 0.953 357 F CB 1.459 40.022 39.000 -0.728 0.000 1.322 357 F HN 0.940 nan 8.300 nan 0.000 0.479 358 R N 2.246 122.462 120.500 -0.472 0.000 2.711 358 R HA 0.832 5.175 4.340 0.005 0.000 0.284 358 R C -1.310 174.691 176.300 -0.499 0.000 0.968 358 R CA -0.895 54.697 56.100 -0.848 0.000 0.924 358 R CB 2.314 31.731 30.300 -1.471 0.000 1.162 358 R HN 0.991 nan 8.270 nan 0.000 0.465 359 I N -0.879 119.347 120.570 -0.573 0.000 2.441 359 I HA 0.501 4.674 4.170 0.005 0.000 0.295 359 I C -0.962 175.000 176.117 -0.257 0.000 0.994 359 I CA -0.761 60.263 61.300 -0.460 0.000 1.144 359 I CB 2.506 39.980 38.000 -0.877 0.000 1.314 359 I HN 0.496 nan 8.210 nan 0.000 0.445 360 T N 6.944 121.510 114.554 0.020 0.000 2.779 360 T HA 0.566 4.919 4.350 0.005 0.000 0.280 360 T C -0.153 174.693 174.700 0.243 0.000 0.987 360 T CA -0.356 61.793 62.100 0.080 0.000 0.966 360 T CB 1.260 70.169 68.868 0.068 0.000 0.933 360 T HN 0.332 nan 8.240 nan 0.000 0.442 361 I N 4.379 125.063 120.570 0.190 0.000 2.339 361 I HA 0.389 4.562 4.170 0.005 0.000 0.290 361 I C 0.188 176.451 176.117 0.243 0.000 0.994 361 I CA -0.798 60.649 61.300 0.245 0.000 1.191 361 I CB 1.034 39.183 38.000 0.250 0.000 1.343 361 I HN 0.468 nan 8.210 nan 0.000 0.458 362 L N 7.550 128.853 121.223 0.134 0.000 2.416 362 L HA 0.368 4.711 4.340 0.005 0.000 0.262 362 L C -1.015 175.767 176.870 -0.147 0.000 1.093 362 L CA -1.524 53.344 54.840 0.047 0.000 0.801 362 L CB 0.834 42.851 42.059 -0.070 0.000 1.191 362 L HN 0.298 nan 8.230 nan 0.000 0.459 363 P HA -0.169 nan 4.420 nan 0.000 0.219 363 P C 0.940 177.925 177.300 -0.524 0.000 1.146 363 P CA 1.160 63.731 63.100 -0.882 0.000 0.808 363 P CB 0.293 31.832 31.700 -0.269 0.000 0.779 364 Q N -0.360 119.131 119.800 -0.514 0.000 2.291 364 Q HA -0.140 4.203 4.340 0.005 0.000 0.206 364 Q C 2.360 178.202 176.000 -0.264 0.000 0.976 364 Q CA 1.427 56.858 55.803 -0.620 0.000 0.875 364 Q CB -0.488 27.758 28.738 -0.820 0.000 0.927 364 Q HN 0.466 nan 8.270 nan 0.000 0.450 365 Q N -1.354 118.324 119.800 -0.203 0.000 2.134 365 Q HA -0.066 4.277 4.340 0.005 0.000 0.195 365 Q C 1.369 177.388 176.000 0.032 0.000 0.958 365 Q CA 1.048 56.825 55.803 -0.043 0.000 0.840 365 Q CB 0.069 28.826 28.738 0.032 0.000 0.918 365 Q HN 0.665 nan 8.270 nan 0.000 0.467 366 Y N -0.878 119.450 120.300 0.047 0.000 2.511 366 Y HA 0.318 4.871 4.550 0.005 0.000 0.279 366 Y C 0.132 176.063 175.900 0.051 0.000 1.157 366 Y CA -0.136 57.977 58.100 0.022 0.000 1.300 366 Y CB -0.065 38.397 38.460 0.003 0.000 1.052 366 Y HN -0.159 nan 8.280 nan 0.000 0.529 367 L N 3.343 124.532 121.223 -0.056 0.000 2.272 367 L HA 0.425 4.768 4.340 0.005 0.000 0.284 367 L C 0.099 177.112 176.870 0.239 0.000 1.045 367 L CA -0.510 54.379 54.840 0.082 0.000 0.842 367 L CB 0.948 42.872 42.059 -0.225 0.000 1.224 367 L HN 0.110 nan 8.230 nan 0.000 0.430 368 R N 5.779 126.440 120.500 0.269 0.000 2.265 368 R HA 0.363 4.706 4.340 0.005 0.000 0.314 368 R C -2.365 174.109 176.300 0.291 0.000 1.053 368 R CA -1.508 54.735 56.100 0.239 0.000 0.931 368 R CB 1.114 31.500 30.300 0.144 0.000 1.024 368 R HN 0.225 nan 8.270 nan 0.000 0.457 369 P HA 0.013 nan 4.420 nan 0.000 0.271 369 P C -0.875 176.400 177.300 -0.040 0.000 1.216 369 P CA -0.117 62.989 63.100 0.011 0.000 0.771 369 P CB 1.151 32.869 31.700 0.030 0.000 0.864 370 V N 3.818 123.658 119.914 -0.123 0.000 2.313 370 V HA 0.170 4.293 4.120 0.005 0.000 0.278 370 V C 0.410 176.446 176.094 -0.097 0.000 1.017 370 V CA -0.525 61.731 62.300 -0.073 0.000 0.823 370 V CB 0.672 32.468 31.823 -0.046 0.000 1.010 370 V HN 0.424 nan 8.190 nan 0.000 0.443 371 E N 3.424 123.582 120.200 -0.070 0.000 2.324 371 E HA 0.436 4.789 4.350 0.005 0.000 0.271 371 E C -0.402 176.165 176.600 -0.056 0.000 1.028 371 E CA 0.289 56.651 56.400 -0.064 0.000 0.890 371 E CB 0.569 30.241 29.700 -0.047 0.000 1.004 371 E HN 0.652 nan 8.360 nan 0.000 0.431 372 D N 2.527 122.893 120.400 -0.056 0.000 2.548 372 D HA 0.051 4.694 4.640 0.005 0.000 0.214 372 D C 0.396 176.671 176.300 -0.042 0.000 1.345 372 D CA -0.396 53.576 54.000 -0.047 0.000 0.945 372 D CB 0.936 41.707 40.800 -0.049 0.000 1.499 372 D HN 0.173 nan 8.370 nan 0.000 0.579 373 V N 3.169 123.063 119.914 -0.034 0.000 2.317 373 V HA -0.277 3.846 4.120 0.005 0.000 0.251 373 V C 2.593 178.671 176.094 -0.027 0.000 1.065 373 V CA 2.552 64.835 62.300 -0.028 0.000 1.049 373 V CB -0.842 30.967 31.823 -0.023 0.000 0.651 373 V HN 0.704 nan 8.190 nan 0.000 0.450 374 A N 0.505 123.309 122.820 -0.028 0.000 1.978 374 A HA -0.194 4.129 4.320 0.005 0.000 0.220 374 A C 2.232 179.798 177.584 -0.030 0.000 1.170 374 A CA 2.272 54.294 52.037 -0.026 0.000 0.636 374 A CB -0.709 18.276 19.000 -0.025 0.000 0.810 374 A HN 0.680 nan 8.150 nan 0.000 0.448 375 T N -2.554 111.977 114.554 -0.038 0.000 3.145 375 T HA 0.153 4.506 4.350 0.005 0.000 0.255 375 T C 1.207 175.881 174.700 -0.043 0.000 1.039 375 T CA 0.710 62.783 62.100 -0.045 0.000 0.928 375 T CB -0.296 68.536 68.868 -0.061 0.000 1.029 375 T HN 0.523 nan 8.240 nan 0.000 0.554 376 S N 1.397 117.077 115.700 -0.034 0.000 2.607 376 S HA -0.120 4.353 4.470 0.005 0.000 0.224 376 S C 1.912 176.502 174.600 -0.017 0.000 0.969 376 S CA 0.230 58.412 58.200 -0.029 0.000 0.927 376 S CB -0.520 62.665 63.200 -0.025 0.000 0.772 376 S HN 0.823 nan 8.310 nan 0.000 0.533 377 Q N 0.374 120.165 119.800 -0.014 0.000 2.297 377 Q HA 0.060 4.403 4.340 0.005 0.000 0.204 377 Q C -0.388 175.616 176.000 0.005 0.000 0.962 377 Q CA 0.820 56.621 55.803 -0.003 0.000 0.879 377 Q CB -0.181 28.555 28.738 -0.003 0.000 0.947 377 Q HN 0.400 nan 8.270 nan 0.000 0.462 378 D N 0.661 121.057 120.400 -0.006 0.000 2.340 378 D HA 0.309 4.953 4.640 0.005 0.000 0.243 378 D C -1.189 175.103 176.300 -0.013 0.000 0.988 378 D CA -0.626 53.377 54.000 0.005 0.000 0.959 378 D CB 1.382 42.169 40.800 -0.022 0.000 1.226 378 D HN 0.019 nan 8.370 nan 0.000 0.509 379 D N 0.315 120.729 120.400 0.023 0.000 2.233 379 D HA 0.326 4.969 4.640 0.005 0.000 0.240 379 D C -0.492 175.688 176.300 -0.199 0.000 1.074 379 D CA -0.092 53.855 54.000 -0.088 0.000 0.838 379 D CB 0.950 41.780 40.800 0.050 0.000 1.124 379 D HN 0.161 nan 8.370 nan 0.000 0.475 380 c N 2.615 120.951 118.600 -0.440 0.000 2.493 380 c HA 0.623 5.196 4.570 0.005 0.000 0.326 380 c C -0.700 173.041 174.090 -0.581 0.000 1.200 380 c CA -0.741 55.372 56.329 -0.361 0.000 1.739 380 c CB 0.109 42.501 42.510 -0.197 0.000 2.300 380 c HN 0.529 nan 8.230 nan 0.000 0.500 381 Y N 0.209 120.501 120.300 -0.013 0.000 2.553 381 Y HA 0.518 5.071 4.550 0.005 0.000 0.347 381 Y C 0.140 176.103 175.900 0.106 0.000 1.019 381 Y CA -0.874 57.260 58.100 0.056 0.000 1.032 381 Y CB 1.256 39.765 38.460 0.081 0.000 1.284 381 Y HN 0.426 nan 8.280 nan 0.000 0.466 382 K N 1.552 122.122 120.400 0.285 0.000 2.164 382 K HA 0.327 4.650 4.320 0.005 0.000 0.258 382 K C -1.310 175.454 176.600 0.273 0.000 0.951 382 K CA -0.926 55.504 56.287 0.238 0.000 0.844 382 K CB 1.428 34.007 32.500 0.131 0.000 1.099 382 K HN 0.562 nan 8.250 nan 0.000 0.435 383 F N 2.218 122.117 119.950 -0.085 0.000 2.494 383 F HA 0.116 4.647 4.527 0.006 0.000 0.369 383 F C 0.513 176.306 175.800 -0.011 0.000 1.098 383 F CA -0.537 57.346 58.000 -0.196 0.000 1.154 383 F CB 0.353 38.867 39.000 -0.810 0.000 1.103 383 F HN 0.592 nan 8.300 nan 0.000 0.549 384 A N 7.872 130.594 122.820 -0.162 0.000 2.640 384 A HA 0.389 4.712 4.320 0.005 0.000 0.282 384 A C 0.135 177.559 177.584 -0.266 0.000 1.357 384 A CA -0.194 51.765 52.037 -0.131 0.000 0.946 384 A CB -1.124 17.885 19.000 0.015 0.000 1.065 384 A HN 0.609 nan 8.150 nan 0.000 0.541 385 I N 0.967 121.153 120.570 -0.640 0.000 2.465 385 I HA 0.445 4.618 4.170 0.005 0.000 0.291 385 I C 0.032 176.090 176.117 -0.099 0.000 1.014 385 I CA -0.359 60.681 61.300 -0.433 0.000 1.093 385 I CB 2.254 39.868 38.000 -0.643 0.000 1.267 385 I HN 0.307 nan 8.210 nan 0.000 0.431 386 S N 4.159 119.880 115.700 0.036 0.000 2.671 386 S HA 0.463 4.936 4.470 0.005 0.000 0.277 386 S C -1.043 173.335 174.600 -0.369 0.000 1.165 386 S CA -0.928 57.209 58.200 -0.106 0.000 0.822 386 S CB 2.026 65.155 63.200 -0.118 0.000 1.150 386 S HN 0.643 nan 8.310 nan 0.000 0.479 387 Q N 0.308 119.657 119.800 -0.752 0.000 2.230 387 Q HA 0.630 4.973 4.340 0.005 0.000 0.248 387 Q C -0.892 174.938 176.000 -0.284 0.000 0.915 387 Q CA -0.389 55.019 55.803 -0.658 0.000 0.900 387 Q CB 1.375 29.609 28.738 -0.841 0.000 1.229 387 Q HN 0.776 nan 8.270 nan 0.000 0.439 388 S N 0.669 116.263 115.700 -0.178 0.000 2.536 388 S HA 0.358 4.831 4.470 0.005 0.000 0.287 388 S C -0.152 174.374 174.600 -0.124 0.000 1.101 388 S CA -0.285 57.834 58.200 -0.135 0.000 0.950 388 S CB 1.532 64.658 63.200 -0.123 0.000 1.056 388 S HN 0.697 nan 8.310 nan 0.000 0.481 389 S N 1.315 116.941 115.700 -0.123 0.000 2.554 389 S HA 0.139 4.612 4.470 0.005 0.000 0.226 389 S C 0.780 175.251 174.600 -0.215 0.000 0.980 389 S CA 0.394 58.517 58.200 -0.129 0.000 0.939 389 S CB -0.226 62.932 63.200 -0.070 0.000 0.832 389 S HN 0.911 nan 8.310 nan 0.000 0.486 390 T N -2.118 112.300 114.554 -0.225 0.000 3.339 390 T HA 0.625 4.978 4.350 0.005 0.000 0.292 390 T C 0.815 175.336 174.700 -0.299 0.000 1.012 390 T CA 0.052 62.001 62.100 -0.252 0.000 0.937 390 T CB 0.072 68.835 68.868 -0.175 0.000 1.164 390 T HN 1.226 nan 8.240 nan 0.000 0.509 391 G N 1.068 109.669 108.800 -0.331 0.000 2.631 391 G HA2 -0.008 3.955 3.960 0.005 0.000 0.504 391 G HA3 -0.008 3.955 3.960 0.005 0.000 0.504 391 G C -0.502 174.299 174.900 -0.166 0.000 1.306 391 G CA -0.640 44.295 45.100 -0.275 0.000 0.897 391 G HN 0.472 nan 8.290 nan 0.000 0.520 392 T N 0.094 114.585 114.554 -0.105 0.000 2.884 392 T HA 0.504 4.857 4.350 0.005 0.000 0.298 392 T C 0.315 174.965 174.700 -0.084 0.000 0.998 392 T CA 0.118 62.183 62.100 -0.059 0.000 1.124 392 T CB 1.359 70.221 68.868 -0.010 0.000 0.931 392 T HN 1.133 nan 8.240 nan 0.000 0.531 393 V N 4.955 124.830 119.914 -0.065 0.000 2.376 393 V HA 0.320 4.443 4.120 0.005 0.000 0.287 393 V C -0.035 176.052 176.094 -0.011 0.000 1.015 393 V CA -0.720 61.547 62.300 -0.055 0.000 0.834 393 V CB 1.369 33.152 31.823 -0.067 0.000 1.001 393 V HN 0.899 nan 8.190 nan 0.000 0.428 394 M N 4.625 124.235 119.600 0.017 0.000 2.497 394 M HA 0.383 4.866 4.480 0.005 0.000 0.336 394 M C 0.989 177.337 176.300 0.080 0.000 1.378 394 M CA 0.199 55.527 55.300 0.047 0.000 1.375 394 M CB 0.478 33.113 32.600 0.059 0.000 1.337 394 M HN 0.804 nan 8.290 nan 0.000 0.461 395 G N 1.003 109.843 108.800 0.067 0.000 2.509 395 G HA2 0.498 4.461 3.960 0.005 0.000 0.269 395 G HA3 0.498 4.461 3.960 0.005 0.000 0.269 395 G C 0.867 175.831 174.900 0.107 0.000 1.416 395 G CA -0.004 45.142 45.100 0.077 0.000 1.052 395 G HN 0.701 nan 8.290 nan 0.000 0.542 396 A N -1.116 121.772 122.820 0.112 0.000 1.933 396 A HA -0.010 4.313 4.320 0.005 0.000 0.218 396 A C 2.529 180.203 177.584 0.150 0.000 1.175 396 A CA 2.769 54.892 52.037 0.143 0.000 0.628 396 A CB -0.902 18.233 19.000 0.224 0.000 0.814 396 A HN 1.294 nan 8.150 nan 0.000 0.444 397 V N -2.485 117.510 119.914 0.135 0.000 2.809 397 V HA -0.114 4.009 4.120 0.005 0.000 0.256 397 V C 1.958 178.146 176.094 0.157 0.000 1.080 397 V CA 1.406 63.786 62.300 0.133 0.000 1.102 397 V CB -0.780 31.112 31.823 0.115 0.000 0.705 397 V HN 0.397 nan 8.190 nan 0.000 0.475 398 I N -0.167 120.505 120.570 0.170 0.000 2.400 398 I HA -0.001 4.172 4.170 0.005 0.000 0.248 398 I C 2.586 178.922 176.117 0.365 0.000 1.109 398 I CA 1.627 63.066 61.300 0.232 0.000 1.425 398 I CB -0.856 37.235 38.000 0.151 0.000 1.094 398 I HN 0.321 nan 8.210 nan 0.000 0.425 399 M N 0.632 120.400 119.600 0.280 0.000 2.229 399 M HA -0.115 4.368 4.480 0.005 0.000 0.264 399 M C 0.821 177.268 176.300 0.245 0.000 1.063 399 M CA 0.682 56.163 55.300 0.302 0.000 1.114 399 M CB -0.378 32.314 32.600 0.153 0.000 1.387 399 M HN 0.242 nan 8.290 nan 0.000 0.420 400 E N 0.720 121.001 120.200 0.134 0.000 2.414 400 E HA 0.173 4.526 4.350 0.005 0.000 0.263 400 E C 0.927 177.482 176.600 -0.075 0.000 1.000 400 E CA 0.378 56.798 56.400 0.034 0.000 0.914 400 E CB 0.177 29.914 29.700 0.062 0.000 0.948 400 E HN 0.426 nan 8.360 nan 0.000 0.444 401 G N 2.587 111.323 108.800 -0.106 0.000 2.184 401 G HA2 -0.306 3.657 3.960 0.005 0.000 0.264 401 G HA3 -0.306 3.657 3.960 0.005 0.000 0.264 401 G C -0.217 174.444 174.900 -0.398 0.000 0.975 401 G CA 0.393 45.352 45.100 -0.236 0.000 0.642 401 G HN 0.500 nan 8.290 nan 0.000 0.536 402 F N -1.126 118.897 119.950 0.122 0.000 2.507 402 F HA 0.658 5.188 4.527 0.005 0.000 0.327 402 F C 0.134 176.001 175.800 0.111 0.000 1.068 402 F CA -1.588 56.497 58.000 0.141 0.000 0.965 402 F CB 1.292 40.415 39.000 0.206 0.000 1.192 402 F HN 0.017 nan 8.300 nan 0.000 0.476 403 Y N 2.420 122.806 120.300 0.142 0.000 2.367 403 Y HA 0.610 5.163 4.550 0.005 0.000 0.342 403 Y C -1.024 174.748 175.900 -0.214 0.000 0.979 403 Y CA -1.163 56.915 58.100 -0.037 0.000 1.161 403 Y CB 0.814 39.240 38.460 -0.055 0.000 1.155 403 Y HN 0.286 nan 8.280 nan 0.000 0.503 404 V N 7.468 126.998 119.914 -0.640 0.000 2.409 404 V HA 0.367 4.490 4.120 0.005 0.000 0.291 404 V C -0.720 174.797 176.094 -0.961 0.000 1.020 404 V CA -1.005 60.765 62.300 -0.884 0.000 0.848 404 V CB 1.379 32.753 31.823 -0.749 0.000 0.990 404 V HN 0.549 nan 8.190 nan 0.000 0.430 405 V N 5.612 124.918 119.914 -1.015 0.000 2.350 405 V HA 0.419 4.542 4.120 0.005 0.000 0.276 405 V C -0.420 175.185 176.094 -0.814 0.000 1.028 405 V CA -0.281 61.563 62.300 -0.758 0.000 0.860 405 V CB 1.127 32.639 31.823 -0.517 0.000 0.990 405 V HN 0.716 nan 8.190 nan 0.000 0.453 406 F N 2.968 122.405 119.950 -0.854 0.000 2.384 406 F HA 0.284 4.814 4.527 0.005 0.000 0.359 406 F C 0.768 176.210 175.800 -0.597 0.000 1.143 406 F CA -0.438 56.986 58.000 -0.960 0.000 1.216 406 F CB 0.515 38.363 39.000 -1.921 0.000 1.512 406 F HN 0.435 nan 8.300 nan 0.000 0.573 407 D N 2.906 123.191 120.400 -0.191 0.000 2.517 407 D HA 0.112 4.755 4.640 0.005 0.000 0.220 407 D C 1.410 177.741 176.300 0.052 0.000 1.158 407 D CA 0.079 54.047 54.000 -0.054 0.000 0.992 407 D CB 0.273 41.055 40.800 -0.030 0.000 1.058 407 D HN 0.424 nan 8.370 nan 0.000 0.516 408 R N 1.646 122.213 120.500 0.111 0.000 2.096 408 R HA -0.105 4.239 4.340 0.005 0.000 0.235 408 R C 2.131 178.551 176.300 0.200 0.000 1.127 408 R CA 1.443 57.699 56.100 0.260 0.000 0.968 408 R CB -0.078 30.415 30.300 0.321 0.000 0.861 408 R HN 0.376 nan 8.270 nan 0.000 0.440 409 A N 1.194 124.100 122.820 0.144 0.000 1.940 409 A HA -0.172 4.151 4.320 0.005 0.000 0.219 409 A C 1.717 179.337 177.584 0.059 0.000 1.176 409 A CA 1.404 53.502 52.037 0.102 0.000 0.631 409 A CB -0.226 18.823 19.000 0.082 0.000 0.814 409 A HN 0.243 nan 8.150 nan 0.000 0.446 410 R N -1.375 119.142 120.500 0.029 0.000 2.507 410 R HA 0.207 4.551 4.340 0.005 0.000 0.298 410 R C -0.455 175.852 176.300 0.012 0.000 0.999 410 R CA -0.103 55.989 56.100 -0.013 0.000 1.082 410 R CB 0.172 30.414 30.300 -0.096 0.000 1.246 410 R HN 0.409 nan 8.270 nan 0.000 0.553 411 K N 1.767 122.212 120.400 0.074 0.000 3.156 411 K HA -0.242 4.081 4.320 0.005 0.000 0.266 411 K C -0.641 176.027 176.600 0.113 0.000 0.966 411 K CA 1.019 57.373 56.287 0.112 0.000 0.719 411 K CB -1.127 31.416 32.500 0.071 0.000 1.333 411 K HN 0.476 nan 8.250 nan 0.000 0.468 412 R N -0.730 119.832 120.500 0.105 0.000 2.739 412 R HA 0.668 5.011 4.340 0.005 0.000 0.271 412 R C -0.944 175.421 176.300 0.108 0.000 1.010 412 R CA -1.124 55.051 56.100 0.126 0.000 0.897 412 R CB 1.325 31.667 30.300 0.069 0.000 1.236 412 R HN 0.047 nan 8.270 nan 0.000 0.466 413 I N 1.321 121.955 120.570 0.107 0.000 2.389 413 I HA 0.410 4.584 4.170 0.005 0.000 0.288 413 I C 0.193 176.221 176.117 -0.148 0.000 0.999 413 I CA -0.891 60.298 61.300 -0.185 0.000 1.129 413 I CB 2.187 39.965 38.000 -0.369 0.000 1.288 413 I HN 0.867 nan 8.210 nan 0.000 0.444 414 G N 5.427 113.944 108.800 -0.472 0.000 2.367 414 G HA2 0.664 4.627 3.960 0.005 0.000 0.314 414 G HA3 0.664 4.627 3.960 0.005 0.000 0.314 414 G C -1.218 173.178 174.900 -0.841 0.000 1.130 414 G CA -0.185 44.391 45.100 -0.874 0.000 0.864 414 G HN 0.343 nan 8.290 nan 0.000 0.486 415 F N 0.655 120.296 119.950 -0.514 0.000 2.529 415 F HA 0.709 5.239 4.527 0.006 0.000 0.320 415 F C 0.448 176.098 175.800 -0.250 0.000 1.118 415 F CA -0.434 57.376 58.000 -0.317 0.000 0.915 415 F CB 2.648 41.536 39.000 -0.187 0.000 1.161 415 F HN 0.715 nan 8.300 nan 0.000 0.445 416 A N 1.710 124.560 122.820 0.050 0.000 2.566 416 A HA 0.787 5.110 4.320 0.005 0.000 0.292 416 A C -1.453 176.352 177.584 0.369 0.000 1.112 416 A CA -0.836 51.286 52.037 0.142 0.000 0.707 416 A CB 1.171 20.110 19.000 -0.101 0.000 1.302 416 A HN 0.429 nan 8.150 nan 0.000 0.409 417 V N 2.213 122.333 119.914 0.344 0.000 2.585 417 V HA 0.367 4.490 4.120 0.005 0.000 0.296 417 V C 1.130 177.342 176.094 0.197 0.000 1.035 417 V CA 0.652 63.113 62.300 0.270 0.000 1.084 417 V CB 0.815 32.699 31.823 0.102 0.000 0.953 417 V HN 1.069 nan 8.190 nan 0.000 0.483 418 S N 4.646 120.440 115.700 0.157 0.000 2.672 418 S HA 0.559 5.032 4.470 0.005 0.000 0.276 418 S C 1.346 175.999 174.600 0.089 0.000 1.207 418 S CA -0.068 58.219 58.200 0.144 0.000 1.002 418 S CB 1.730 65.026 63.200 0.161 0.000 0.998 418 S HN 1.032 nan 8.310 nan 0.000 0.542 419 A N 0.603 123.452 122.820 0.049 0.000 2.032 419 A HA -0.076 4.247 4.320 0.005 0.000 0.221 419 A C 1.855 179.507 177.584 0.114 0.000 1.165 419 A CA 1.455 53.520 52.037 0.047 0.000 0.645 419 A CB -1.643 17.352 19.000 -0.008 0.000 0.807 419 A HN 1.544 nan 8.150 nan 0.000 0.453 420 c N 0.217 118.874 118.600 0.094 0.000 2.306 420 c HA 0.478 5.051 4.570 0.005 0.000 0.341 420 c C 0.730 174.849 174.090 0.048 0.000 1.381 420 c CA -0.802 55.567 56.329 0.066 0.000 1.784 420 c CB -2.341 40.188 42.510 0.032 0.000 2.555 420 c HN 0.614 nan 8.230 nan 0.000 0.565 421 H N 0.279 119.329 119.070 -0.032 0.000 2.771 421 H HA 0.420 4.979 4.556 0.005 0.000 0.364 421 H C -0.014 175.325 175.328 0.019 0.000 1.133 421 H CA 0.373 56.375 56.048 -0.077 0.000 1.423 421 H CB 1.048 30.753 29.762 -0.096 0.000 1.425 421 H HN 0.518 nan 8.280 nan 0.000 0.606 422 V N 2.699 122.525 119.914 -0.148 0.000 2.546 422 V HA 0.473 4.596 4.120 0.005 0.000 0.284 422 V C -0.395 175.643 176.094 -0.093 0.000 1.050 422 V CA -0.354 61.831 62.300 -0.192 0.000 0.981 422 V CB 0.768 32.460 31.823 -0.219 0.000 0.990 422 V HN 1.258 nan 8.190 nan 0.000 0.474 423 H N 2.376 121.245 119.070 -0.334 0.000 3.043 423 H HA 0.559 5.118 4.556 0.005 0.000 0.317 423 H C -1.639 173.544 175.328 -0.242 0.000 1.321 423 H CA -0.261 55.648 56.048 -0.231 0.000 1.243 423 H CB 1.440 31.088 29.762 -0.190 0.000 1.924 423 H HN 0.782 nan 8.280 nan 0.000 0.527 424 D N 0.029 120.309 120.400 -0.200 0.000 2.726 424 D HA 0.098 4.741 4.640 0.005 0.000 0.241 424 D C 1.168 177.414 176.300 -0.091 0.000 1.150 424 D CA -0.397 53.472 54.000 -0.218 0.000 1.089 424 D CB 0.507 41.208 40.800 -0.165 0.000 1.260 424 D HN 0.584 nan 8.370 nan 0.000 0.637 425 E N -0.546 119.530 120.200 -0.207 0.000 2.502 425 E HA -0.010 4.343 4.350 0.005 0.000 0.194 425 E C 0.710 177.023 176.600 -0.478 0.000 1.062 425 E CA 0.505 56.688 56.400 -0.362 0.000 0.867 425 E CB -0.338 29.049 29.700 -0.523 0.000 0.888 425 E HN 0.512 nan 8.360 nan 0.000 0.510 426 F N 0.706 120.674 119.950 0.030 0.000 2.592 426 F HA 0.355 4.885 4.527 0.005 0.000 0.280 426 F C 1.327 177.154 175.800 0.045 0.000 1.083 426 F CA -0.216 57.807 58.000 0.038 0.000 1.365 426 F CB 0.586 39.609 39.000 0.038 0.000 1.100 426 F HN -0.226 nan 8.300 nan 0.000 0.633 427 R N -0.757 119.869 120.500 0.210 0.000 2.808 427 R HA 0.595 4.938 4.340 0.005 0.000 0.272 427 R C -1.110 175.264 176.300 0.124 0.000 0.995 427 R CA -0.646 55.545 56.100 0.152 0.000 0.917 427 R CB 2.200 32.585 30.300 0.142 0.000 1.217 427 R HN -0.191 nan 8.270 nan 0.000 0.471 428 T N -0.123 114.505 114.554 0.123 0.000 2.916 428 T HA 0.574 4.927 4.350 0.005 0.000 0.305 428 T C -1.010 173.767 174.700 0.128 0.000 1.119 428 T CA -0.443 61.746 62.100 0.149 0.000 1.008 428 T CB 1.516 70.492 68.868 0.179 0.000 1.129 428 T HN 0.691 nan 8.240 nan 0.000 0.480 429 A N 2.374 125.263 122.820 0.115 0.000 2.498 429 A HA 0.690 5.013 4.320 0.005 0.000 0.239 429 A C 0.525 178.219 177.584 0.182 0.000 1.068 429 A CA 0.278 52.381 52.037 0.109 0.000 0.766 429 A CB -0.402 18.539 19.000 -0.097 0.000 1.003 429 A HN 1.442 nan 8.150 nan 0.000 0.497 430 A N 1.226 124.215 122.820 0.281 0.000 2.556 430 A HA 0.700 5.023 4.320 0.005 0.000 0.294 430 A C -1.114 176.637 177.584 0.277 0.000 1.091 430 A CA -0.467 51.714 52.037 0.239 0.000 0.704 430 A CB 1.580 20.656 19.000 0.127 0.000 1.300 430 A HN 1.375 nan 8.150 nan 0.000 0.406 431 V N 1.537 121.569 119.914 0.196 0.000 2.447 431 V HA 0.550 4.673 4.120 0.005 0.000 0.292 431 V C -0.659 175.421 176.094 -0.023 0.000 1.021 431 V CA -0.315 62.030 62.300 0.074 0.000 0.850 431 V CB 1.072 32.989 31.823 0.158 0.000 1.005 431 V HN 0.941 nan 8.190 nan 0.000 0.426 432 E N 2.589 122.670 120.200 -0.199 0.000 2.356 432 E HA 0.840 5.193 4.350 0.005 0.000 0.275 432 E C -0.095 176.204 176.600 -0.501 0.000 0.904 432 E CA -0.738 55.526 56.400 -0.225 0.000 0.757 432 E CB 3.032 32.734 29.700 0.003 0.000 1.232 432 E HN 0.855 nan 8.360 nan 0.000 0.442 433 G N 1.468 109.851 108.800 -0.696 0.000 2.489 433 G HA2 0.480 4.443 3.960 0.005 0.000 0.305 433 G HA3 0.480 4.443 3.960 0.005 0.000 0.305 433 G C -2.926 171.753 174.900 -0.369 0.000 1.311 433 G CA -0.750 43.821 45.100 -0.881 0.000 0.813 433 G HN 0.373 nan 8.290 nan 0.000 0.480 434 P HA 0.703 nan 4.420 nan 0.000 0.282 434 P C -1.479 175.579 177.300 -0.403 0.000 1.259 434 P CA -0.401 62.602 63.100 -0.162 0.000 0.826 434 P CB 1.266 33.066 31.700 0.167 0.000 1.064 435 F N -0.668 119.304 119.950 0.037 0.000 2.522 435 F HA 0.448 4.978 4.527 0.005 0.000 0.324 435 F C 0.188 176.026 175.800 0.064 0.000 1.077 435 F CA -0.835 57.206 58.000 0.068 0.000 0.944 435 F CB 2.070 41.153 39.000 0.138 0.000 1.175 435 F HN -0.056 nan 8.300 nan 0.000 0.468 436 V N 1.106 121.148 119.914 0.213 0.000 2.628 436 V HA 0.619 4.743 4.120 0.005 0.000 0.306 436 V C -0.383 175.769 176.094 0.097 0.000 1.045 436 V CA -0.618 61.760 62.300 0.130 0.000 0.905 436 V CB 2.148 34.022 31.823 0.086 0.000 0.997 436 V HN 0.809 nan 8.190 nan 0.000 0.436 437 T N 2.456 117.049 114.554 0.064 0.000 2.863 437 T HA 0.623 4.976 4.350 0.005 0.000 0.285 437 T C 0.691 175.406 174.700 0.027 0.000 1.009 437 T CA 0.268 62.385 62.100 0.028 0.000 0.989 437 T CB 1.593 70.463 68.868 0.003 0.000 1.004 437 T HN 0.702 nan 8.240 nan 0.000 0.455 438 L N 2.276 123.508 121.223 0.015 0.000 2.209 438 L HA 0.373 4.717 4.340 0.005 0.000 0.207 438 L C 1.280 178.156 176.870 0.010 0.000 1.094 438 L CA 1.205 56.054 54.840 0.015 0.000 0.790 438 L CB -1.075 40.990 42.059 0.010 0.000 0.932 438 L HN 0.868 nan 8.230 nan 0.000 0.447 439 D N -0.694 119.709 120.400 0.004 0.000 2.450 439 D HA 0.102 4.745 4.640 0.005 0.000 0.247 439 D C 0.746 177.051 176.300 0.008 0.000 1.162 439 D CA 0.101 54.102 54.000 0.001 0.000 0.879 439 D CB 1.411 42.207 40.800 -0.006 0.000 1.163 439 D HN 0.403 nan 8.370 nan 0.000 0.472 440 M N 2.573 122.177 119.600 0.007 0.000 2.561 440 M HA 0.041 4.524 4.480 0.005 0.000 0.238 440 M C 0.619 176.925 176.300 0.010 0.000 1.131 440 M CA 0.094 55.400 55.300 0.011 0.000 1.046 440 M CB 0.101 32.706 32.600 0.008 0.000 1.532 440 M HN 0.405 nan 8.290 nan 0.000 0.497 441 E N 1.391 121.594 120.200 0.005 0.000 2.414 441 E HA -0.079 4.274 4.350 0.005 0.000 0.263 441 E C -0.686 175.923 176.600 0.014 0.000 1.000 441 E CA -0.113 56.288 56.400 0.003 0.000 0.914 441 E CB 0.509 30.206 29.700 -0.005 0.000 0.948 441 E HN 0.180 nan 8.360 nan 0.000 0.444 442 D N 3.016 123.424 120.400 0.013 0.000 2.348 442 D HA 0.014 4.657 4.640 0.005 0.000 0.253 442 D C -0.153 176.167 176.300 0.034 0.000 1.161 442 D CA -0.387 53.629 54.000 0.026 0.000 0.876 442 D CB 0.734 41.546 40.800 0.020 0.000 1.160 442 D HN 0.359 nan 8.370 nan 0.000 0.459 443 c N 3.501 122.135 118.600 0.056 0.000 2.696 443 c HA 0.380 4.953 4.570 0.005 0.000 0.264 443 c C 1.387 175.544 174.090 0.111 0.000 1.288 443 c CA -0.078 56.298 56.329 0.078 0.000 1.717 443 c CB -0.985 41.582 42.510 0.095 0.000 1.893 443 c HN 0.725 nan 8.230 nan 0.000 0.577 444 G N -1.005 107.857 108.800 0.103 0.000 2.398 444 G HA2 0.174 4.137 3.960 0.005 0.000 0.246 444 G HA3 0.174 4.137 3.960 0.005 0.000 0.246 444 G C 0.192 175.185 174.900 0.154 0.000 1.289 444 G CA 0.030 45.212 45.100 0.137 0.000 0.869 444 G HN 0.478 nan 8.290 nan 0.000 0.543 445 Y N 2.411 122.768 120.300 0.095 0.000 2.286 445 Y HA 0.033 4.586 4.550 0.005 0.000 0.293 445 Y C 1.409 177.359 175.900 0.084 0.000 1.124 445 Y CA 0.789 58.951 58.100 0.103 0.000 1.178 445 Y CB 0.255 38.819 38.460 0.173 0.000 1.010 445 Y HN 0.442 nan 8.280 nan 0.000 0.536 446 N N 0.356 119.139 118.700 0.139 0.000 2.476 446 N HA 0.526 5.270 4.740 0.005 0.000 0.275 446 N C -0.241 175.261 175.510 -0.015 0.000 1.190 446 N CA 0.919 53.987 53.050 0.029 0.000 0.977 446 N CB 1.465 40.010 38.487 0.097 0.000 1.200 446 N HN 0.202 nan 8.380 nan 0.000 0.515 447 I N 0.000 120.547 120.570 -0.039 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