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 2vnm_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 0.000 176.659 176.600 0.099 0.000 1.382 62 E CA 0.000 56.449 56.400 0.082 0.000 0.976 62 E CB 0.000 29.753 29.700 0.089 0.000 0.812 63 M N 1.549 121.203 119.600 0.091 0.000 2.510 63 M HA 0.229 4.712 4.480 0.005 0.000 0.256 63 M C 0.334 176.680 176.300 0.076 0.000 1.132 63 M CA 0.151 55.510 55.300 0.099 0.000 1.105 63 M CB 0.881 33.545 32.600 0.107 0.000 1.375 63 M HN -0.082 nan 8.290 nan 0.000 0.477 64 V N 2.374 122.324 119.914 0.060 0.000 2.694 64 V HA -0.124 3.999 4.120 0.005 0.000 0.306 64 V C 0.607 176.713 176.094 0.020 0.000 1.054 64 V CA 0.786 63.112 62.300 0.043 0.000 1.161 64 V CB 0.334 32.175 31.823 0.030 0.000 0.916 64 V HN 0.563 nan 8.190 nan 0.000 0.490 65 D N 2.881 123.292 120.400 0.018 0.000 2.870 65 D HA -0.183 4.460 4.640 0.005 0.000 0.228 65 D C 0.940 177.223 176.300 -0.030 0.000 1.147 65 D CA 1.115 55.113 54.000 -0.004 0.000 0.757 65 D CB -0.779 40.012 40.800 -0.016 0.000 1.091 65 D HN 0.890 nan 8.370 nan 0.000 0.429 66 N N -0.141 118.555 118.700 -0.006 0.000 2.336 66 N HA 0.021 4.764 4.740 0.005 0.000 0.189 66 N C 0.383 175.888 175.510 -0.008 0.000 1.113 66 N CA 0.142 53.185 53.050 -0.011 0.000 0.858 66 N CB 0.005 38.528 38.487 0.059 0.000 0.970 66 N HN 0.386 nan 8.380 nan 0.000 0.471 67 L N 0.542 121.753 121.223 -0.020 0.000 2.325 67 L HA 0.549 4.893 4.340 0.005 0.000 0.278 67 L C 0.309 177.097 176.870 -0.136 0.000 1.023 67 L CA -0.835 53.974 54.840 -0.052 0.000 0.811 67 L CB 1.526 43.607 42.059 0.036 0.000 1.249 67 L HN -0.065 nan 8.230 nan 0.000 0.431 68 R N 1.164 121.415 120.500 -0.416 0.000 2.888 68 R HA 0.885 5.228 4.340 0.005 0.000 0.264 68 R C -0.447 175.392 176.300 -0.768 0.000 1.045 68 R CA -0.853 54.927 56.100 -0.534 0.000 0.962 68 R CB 2.172 32.138 30.300 -0.556 0.000 1.210 68 R HN 0.824 nan 8.270 nan 0.000 0.479 69 G N 0.260 108.772 108.800 -0.480 0.000 2.488 69 G HA2 0.401 4.364 3.960 0.005 0.000 0.301 69 G HA3 0.401 4.364 3.960 0.005 0.000 0.301 69 G C -1.689 173.130 174.900 -0.135 0.000 1.339 69 G CA -0.689 44.219 45.100 -0.320 0.000 0.803 69 G HN 0.217 nan 8.290 nan 0.000 0.482 70 K N 0.289 120.646 120.400 -0.072 0.000 2.378 70 K HA 0.605 4.928 4.320 0.005 0.000 0.252 70 K C 0.023 176.557 176.600 -0.110 0.000 0.931 70 K CA -0.554 55.691 56.287 -0.069 0.000 0.794 70 K CB 2.108 34.605 32.500 -0.005 0.000 1.181 70 K HN 0.539 nan 8.250 nan 0.000 0.425 71 S N 1.056 116.699 115.700 -0.095 0.000 2.642 71 S HA 0.072 4.546 4.470 0.005 0.000 0.308 71 S C 1.243 175.835 174.600 -0.014 0.000 1.255 71 S CA 1.732 59.900 58.200 -0.053 0.000 1.057 71 S CB -0.337 62.857 63.200 -0.010 0.000 0.785 71 S HN 0.887 nan 8.310 nan 0.000 0.500 72 G N 3.956 112.764 108.800 0.014 0.000 2.184 72 G HA2 -0.259 3.705 3.960 0.005 0.000 0.264 72 G HA3 -0.259 3.705 3.960 0.005 0.000 0.264 72 G C 0.382 175.314 174.900 0.053 0.000 0.975 72 G CA 0.745 45.868 45.100 0.040 0.000 0.642 72 G HN 0.749 nan 8.290 nan 0.000 0.536 73 Q N -0.496 119.337 119.800 0.056 0.000 2.149 73 Q HA 0.473 4.816 4.340 0.005 0.000 0.221 73 Q C 0.995 177.146 176.000 0.253 0.000 0.807 73 Q CA 0.236 56.130 55.803 0.152 0.000 1.000 73 Q CB 1.590 30.398 28.738 0.117 0.000 1.157 73 Q HN 1.685 nan 8.270 nan 0.000 0.487 74 G N 0.763 109.618 108.800 0.092 0.000 2.699 74 G HA2 -0.243 3.721 3.960 0.005 0.000 0.686 74 G HA3 -0.243 3.721 3.960 0.005 0.000 0.686 74 G C -1.331 173.565 174.900 -0.007 0.000 1.301 74 G CA -0.938 44.202 45.100 0.065 0.000 0.816 74 G HN 0.125 nan 8.290 nan 0.000 0.595 75 Y N -0.010 120.274 120.300 -0.026 0.000 2.409 75 Y HA 0.703 5.256 4.550 0.005 0.000 0.339 75 Y C 0.644 176.517 175.900 -0.045 0.000 1.033 75 Y CA -0.304 57.758 58.100 -0.064 0.000 1.094 75 Y CB 1.903 40.314 38.460 -0.082 0.000 1.210 75 Y HN 0.828 nan 8.280 nan 0.000 0.456 76 Y N -0.151 120.208 120.300 0.097 0.000 2.576 76 Y HA 0.832 5.384 4.550 0.005 0.000 0.346 76 Y C -1.691 174.249 175.900 0.067 0.000 1.018 76 Y CA -1.734 56.393 58.100 0.045 0.000 1.050 76 Y CB 0.948 39.462 38.460 0.090 0.000 1.280 76 Y HN 0.431 nan 8.280 nan 0.000 0.474 77 V N 1.756 121.814 119.914 0.238 0.000 2.769 77 V HA 0.375 4.498 4.120 0.005 0.000 0.312 77 V C -0.642 175.587 176.094 0.225 0.000 1.061 77 V CA -0.890 61.510 62.300 0.167 0.000 0.931 77 V CB 1.778 33.640 31.823 0.065 0.000 1.010 77 V HN 0.976 nan 8.190 nan 0.000 0.433 78 E N 5.213 125.545 120.200 0.221 0.000 2.344 78 E HA 0.389 4.743 4.350 0.005 0.000 0.270 78 E C -0.751 175.911 176.600 0.104 0.000 1.021 78 E CA -0.047 56.469 56.400 0.194 0.000 0.887 78 E CB 0.699 30.547 29.700 0.247 0.000 0.997 78 E HN 0.633 nan 8.360 nan 0.000 0.429 79 M N 1.948 121.590 119.600 0.069 0.000 2.691 79 M HA 0.345 4.829 4.480 0.005 0.000 0.293 79 M C -0.422 175.889 176.300 0.019 0.000 1.259 79 M CA -0.964 54.344 55.300 0.014 0.000 0.827 79 M CB 2.383 34.971 32.600 -0.020 0.000 1.753 79 M HN 0.518 nan 8.290 nan 0.000 0.465 80 T N -0.865 113.689 114.554 0.001 0.000 2.887 80 T HA 0.826 5.180 4.350 0.005 0.000 0.288 80 T C -0.994 173.712 174.700 0.010 0.000 1.021 80 T CA -0.724 61.381 62.100 0.009 0.000 1.000 80 T CB 1.621 70.494 68.868 0.008 0.000 1.034 80 T HN 0.430 nan 8.240 nan 0.000 0.467 81 V N 1.770 121.681 119.914 -0.005 0.000 2.709 81 V HA 0.876 4.999 4.120 0.005 0.000 0.308 81 V C 0.821 176.935 176.094 0.033 0.000 1.062 81 V CA 0.340 62.610 62.300 -0.050 0.000 0.901 81 V CB 0.878 32.513 31.823 -0.314 0.000 1.003 81 V HN 1.686 nan 8.190 nan 0.000 0.425 82 G N 3.260 112.124 108.800 0.107 0.000 2.710 82 G HA2 0.096 4.059 3.960 0.005 0.000 0.668 82 G HA3 0.096 4.059 3.960 0.005 0.000 0.668 82 G C -0.425 174.552 174.900 0.129 0.000 1.320 82 G CA -0.070 45.151 45.100 0.201 0.000 0.860 82 G HN 1.283 nan 8.290 nan 0.000 0.538 83 S N 1.401 117.177 115.700 0.127 0.000 2.736 83 S HA 0.735 5.208 4.470 0.005 0.000 0.285 83 S C -2.419 172.225 174.600 0.074 0.000 1.163 83 S CA -0.502 57.748 58.200 0.084 0.000 1.025 83 S CB 1.898 65.142 63.200 0.075 0.000 1.030 83 S HN 0.717 nan 8.310 nan 0.000 0.486 84 P HA 0.233 nan 4.420 nan 0.000 0.268 84 P C -2.784 174.547 177.300 0.052 0.000 1.208 84 P CA -1.246 61.880 63.100 0.043 0.000 0.777 84 P CB -0.566 31.151 31.700 0.029 0.000 0.875 85 P HA 0.108 nan 4.420 nan 0.000 0.271 85 P C -0.667 176.656 177.300 0.037 0.000 1.220 85 P CA 0.262 63.386 63.100 0.040 0.000 0.768 85 P CB 0.571 32.285 31.700 0.023 0.000 0.848 86 Q N 1.471 121.301 119.800 0.050 0.000 2.314 86 Q HA 0.303 4.646 4.340 0.005 0.000 0.259 86 Q C -0.114 175.901 176.000 0.025 0.000 0.951 86 Q CA -0.458 55.370 55.803 0.041 0.000 0.909 86 Q CB 1.033 29.822 28.738 0.085 0.000 1.236 86 Q HN 0.361 nan 8.270 nan 0.000 0.444 87 T N 3.930 118.494 114.554 0.017 0.000 2.832 87 T HA 0.444 4.798 4.350 0.005 0.000 0.296 87 T C -0.192 174.521 174.700 0.022 0.000 0.968 87 T CA -0.093 62.020 62.100 0.021 0.000 1.107 87 T CB 0.223 69.106 68.868 0.025 0.000 0.916 87 T HN 0.332 nan 8.240 nan 0.000 0.517 88 L N 3.369 124.612 121.223 0.034 0.000 2.434 88 L HA 0.453 4.796 4.340 0.005 0.000 0.260 88 L C -0.119 176.788 176.870 0.062 0.000 0.983 88 L CA -1.025 53.837 54.840 0.036 0.000 0.820 88 L CB 2.342 44.420 42.059 0.031 0.000 1.361 88 L HN 0.566 nan 8.230 nan 0.000 0.410 89 N N 2.516 121.242 118.700 0.044 0.000 2.472 89 N HA 0.519 5.262 4.740 0.005 0.000 0.277 89 N C -1.150 174.430 175.510 0.117 0.000 1.081 89 N CA -0.520 52.567 53.050 0.061 0.000 0.973 89 N CB 1.316 39.684 38.487 -0.199 0.000 1.105 89 N HN 0.241 nan 8.380 nan 0.000 0.470 90 I N 2.980 123.653 120.570 0.171 0.000 2.447 90 I HA 0.214 4.387 4.170 0.005 0.000 0.287 90 I C -0.094 176.056 176.117 0.054 0.000 1.023 90 I CA -0.663 60.710 61.300 0.121 0.000 1.083 90 I CB 1.540 39.620 38.000 0.133 0.000 1.245 90 I HN 0.490 nan 8.210 nan 0.000 0.434 91 L N 7.628 128.747 121.223 -0.173 0.000 2.455 91 L HA 0.197 4.540 4.340 0.005 0.000 0.272 91 L C 0.123 176.875 176.870 -0.197 0.000 1.174 91 L CA -0.289 54.337 54.840 -0.357 0.000 0.869 91 L CB 0.819 42.270 42.059 -1.012 0.000 1.130 91 L HN 0.499 nan 8.230 nan 0.000 0.474 92 V N 1.637 121.477 119.914 -0.124 0.000 2.368 92 V HA 0.386 4.509 4.120 0.005 0.000 0.266 92 V C -0.488 175.518 176.094 -0.147 0.000 1.045 92 V CA -0.571 61.646 62.300 -0.138 0.000 0.899 92 V CB 1.070 32.811 31.823 -0.136 0.000 1.006 92 V HN 0.765 nan 8.190 nan 0.000 0.470 93 D N 4.059 124.372 120.400 -0.145 0.000 2.454 93 D HA 0.309 4.953 4.640 0.005 0.000 0.247 93 D C 1.270 177.526 176.300 -0.072 0.000 1.129 93 D CA 0.211 54.149 54.000 -0.102 0.000 0.877 93 D CB 1.922 42.668 40.800 -0.090 0.000 1.082 93 D HN 0.785 nan 8.370 nan 0.000 0.537 94 T N -0.162 114.347 114.554 -0.075 0.000 3.118 94 T HA 0.088 4.441 4.350 0.005 0.000 0.260 94 T C 1.532 176.351 174.700 0.198 0.000 1.139 94 T CA 0.409 62.516 62.100 0.012 0.000 1.085 94 T CB 0.125 68.863 68.868 -0.217 0.000 0.934 94 T HN 0.294 nan 8.240 nan 0.000 0.518 95 G N 0.738 109.620 108.800 0.136 0.000 3.189 95 G HA2 0.454 4.417 3.960 0.005 0.000 0.225 95 G HA3 0.454 4.417 3.960 0.005 0.000 0.225 95 G C 0.306 175.336 174.900 0.217 0.000 1.159 95 G CA 0.129 45.355 45.100 0.210 0.000 0.763 95 G HN 0.801 nan 8.290 nan 0.000 0.549 96 S N -2.143 113.630 115.700 0.122 0.000 2.752 96 S HA 0.631 5.104 4.470 0.005 0.000 0.284 96 S C -0.093 174.536 174.600 0.048 0.000 1.189 96 S CA -0.180 58.077 58.200 0.095 0.000 0.835 96 S CB 1.603 64.961 63.200 0.263 0.000 1.192 96 S HN -0.051 nan 8.310 nan 0.000 0.506 97 S N 0.049 115.783 115.700 0.057 0.000 2.960 97 S HA 0.387 4.861 4.470 0.005 0.000 0.256 97 S C -0.623 174.060 174.600 0.139 0.000 1.017 97 S CA -0.436 57.803 58.200 0.064 0.000 1.144 97 S CB -0.327 62.880 63.200 0.011 0.000 1.109 97 S HN 0.661 nan 8.310 nan 0.000 0.638 98 N N 1.375 120.194 118.700 0.198 0.000 2.421 98 N HA 0.447 5.191 4.740 0.005 0.000 0.285 98 N C -1.184 174.512 175.510 0.309 0.000 1.027 98 N CA -0.389 52.823 53.050 0.270 0.000 0.918 98 N CB 0.873 39.575 38.487 0.357 0.000 1.152 98 N HN 0.275 nan 8.380 nan 0.000 0.485 99 F N 2.448 122.471 119.950 0.121 0.000 2.421 99 F HA 0.618 5.148 4.527 0.005 0.000 0.358 99 F C -0.256 175.541 175.800 -0.005 0.000 1.115 99 F CA -0.553 57.471 58.000 0.039 0.000 1.160 99 F CB 0.304 39.322 39.000 0.030 0.000 1.123 99 F HN 0.446 nan 8.300 nan 0.000 0.508 100 A N 5.850 128.335 122.820 -0.559 0.000 2.486 100 A HA 0.745 5.068 4.320 0.005 0.000 0.300 100 A C -1.475 175.730 177.584 -0.632 0.000 1.048 100 A CA -0.477 51.146 52.037 -0.690 0.000 0.696 100 A CB 1.634 20.026 19.000 -1.014 0.000 1.278 100 A HN 1.080 nan 8.150 nan 0.000 0.405 101 V N -0.421 119.196 119.914 -0.495 0.000 2.841 101 V HA 0.903 5.026 4.120 0.005 0.000 0.310 101 V C 0.370 176.459 176.094 -0.008 0.000 1.090 101 V CA -0.231 61.940 62.300 -0.216 0.000 0.930 101 V CB 1.218 32.865 31.823 -0.294 0.000 1.014 101 V HN 1.793 nan 8.190 nan 0.000 0.425 102 G N 2.088 110.990 108.800 0.169 0.000 2.225 102 G HA2 0.494 4.458 3.960 0.005 0.000 0.245 102 G HA3 0.494 4.458 3.960 0.005 0.000 0.245 102 G C 0.566 175.544 174.900 0.130 0.000 1.249 102 G CA 0.246 45.431 45.100 0.141 0.000 0.919 102 G HN 2.022 nan 8.290 nan 0.000 0.486 103 A N 1.494 124.355 122.820 0.067 0.000 2.624 103 A HA 0.788 5.111 4.320 0.005 0.000 0.287 103 A C 0.688 178.186 177.584 -0.143 0.000 1.087 103 A CA 0.780 52.866 52.037 0.080 0.000 0.964 103 A CB 0.157 19.189 19.000 0.054 0.000 1.231 103 A HN 1.914 nan 8.150 nan 0.000 0.551 104 A N -0.071 122.488 122.820 -0.435 0.000 2.606 104 A HA 0.759 5.083 4.320 0.005 0.000 0.293 104 A C -3.313 173.699 177.584 -0.953 0.000 1.082 104 A CA -1.414 50.170 52.037 -0.755 0.000 0.685 104 A CB 0.497 19.313 19.000 -0.308 0.000 1.284 104 A HN 0.006 nan 8.150 nan 0.000 0.408 105 P HA 0.243 nan 4.420 nan 0.000 0.265 105 P C -0.801 176.386 177.300 -0.188 0.000 1.187 105 P CA 0.639 63.472 63.100 -0.445 0.000 0.766 105 P CB 0.199 31.768 31.700 -0.218 0.000 0.820 106 H N 2.928 121.863 119.070 -0.225 0.000 2.996 106 H HA 0.211 4.770 4.556 0.005 0.000 0.368 106 H C -2.088 173.113 175.328 -0.211 0.000 1.185 106 H CA -1.876 54.048 56.048 -0.207 0.000 1.160 106 H CB 2.012 31.647 29.762 -0.212 0.000 1.820 106 H HN 0.135 nan 8.280 nan 0.000 0.547 107 P HA -0.117 nan 4.420 nan 0.000 0.217 107 P C 0.830 178.124 177.300 -0.009 0.000 1.151 107 P CA 1.567 64.432 63.100 -0.391 0.000 0.849 107 P CB -0.027 31.222 31.700 -0.752 0.000 0.787 108 F N -2.387 117.632 119.950 0.115 0.000 2.695 108 F HA 0.199 4.729 4.527 0.005 0.000 0.303 108 F C 0.888 176.472 175.800 -0.361 0.000 1.091 108 F CA -0.686 57.260 58.000 -0.090 0.000 1.300 108 F CB 0.231 39.211 39.000 -0.034 0.000 1.071 108 F HN -0.229 nan 8.300 nan 0.000 0.578 109 L N 0.419 121.553 121.223 -0.148 0.000 2.264 109 L HA 0.241 4.584 4.340 0.005 0.000 0.289 109 L C 0.755 177.528 176.870 -0.163 0.000 1.044 109 L CA -0.299 54.356 54.840 -0.307 0.000 0.807 109 L CB 1.097 42.967 42.059 -0.315 0.000 1.192 109 L HN 0.201 nan 8.230 nan 0.000 0.425 110 H N 2.677 121.705 119.070 -0.070 0.000 2.470 110 H HA 0.063 4.622 4.556 0.005 0.000 0.289 110 H C 0.189 175.492 175.328 -0.040 0.000 1.033 110 H CA 0.271 56.291 56.048 -0.046 0.000 1.331 110 H CB 0.323 30.044 29.762 -0.068 0.000 1.414 110 H HN 0.509 nan 8.280 nan 0.000 0.545 111 R N -0.494 120.038 120.500 0.054 0.000 2.734 111 R HA 0.393 4.736 4.340 0.005 0.000 0.271 111 R C -1.921 174.398 176.300 0.032 0.000 1.021 111 R CA -1.127 54.958 56.100 -0.024 0.000 0.893 111 R CB 1.506 31.776 30.300 -0.050 0.000 1.244 111 R HN 0.090 nan 8.270 nan 0.000 0.464 112 Y N -2.030 118.249 120.300 -0.036 0.000 2.656 112 Y HA 0.468 5.022 4.550 0.006 0.000 0.334 112 Y C -1.698 174.235 175.900 0.056 0.000 1.179 112 Y CA -1.725 56.361 58.100 -0.024 0.000 1.050 112 Y CB 0.668 39.092 38.460 -0.061 0.000 1.308 112 Y HN 0.613 nan 8.280 nan 0.000 0.456 113 Y N 2.959 123.328 120.300 0.115 0.000 2.465 113 Y HA 0.323 4.875 4.550 0.004 0.000 0.331 113 Y C -0.501 175.441 175.900 0.069 0.000 1.102 113 Y CA -0.645 57.472 58.100 0.027 0.000 1.358 113 Y CB 0.838 39.298 38.460 -0.001 0.000 1.213 113 Y HN 0.715 nan 8.280 nan 0.000 0.525 114 Q N 7.284 127.020 119.800 -0.107 0.000 2.466 114 Q HA 0.276 4.620 4.340 0.005 0.000 0.242 114 Q C 0.921 176.642 176.000 -0.465 0.000 1.046 114 Q CA -0.461 55.207 55.803 -0.225 0.000 0.841 114 Q CB 1.096 29.749 28.738 -0.141 0.000 1.193 114 Q HN 0.807 nan 8.270 nan 0.000 0.508 115 R N 0.977 121.018 120.500 -0.765 0.000 2.105 115 R HA -0.196 4.147 4.340 0.005 0.000 0.239 115 R C 1.559 177.602 176.300 -0.429 0.000 1.135 115 R CA 1.574 57.116 56.100 -0.931 0.000 0.967 115 R CB 0.144 29.709 30.300 -1.224 0.000 0.861 115 R HN 0.612 nan 8.270 nan 0.000 0.442 116 Q N 0.257 119.897 119.800 -0.266 0.000 2.291 116 Q HA -0.104 4.240 4.340 0.005 0.000 0.206 116 Q C 1.637 177.597 176.000 -0.068 0.000 0.976 116 Q CA 0.859 56.590 55.803 -0.119 0.000 0.875 116 Q CB 0.055 28.742 28.738 -0.083 0.000 0.927 116 Q HN 0.419 nan 8.270 nan 0.000 0.450 117 L N -0.113 121.062 121.223 -0.081 0.000 2.592 117 L HA 0.123 4.466 4.340 0.005 0.000 0.227 117 L C 0.816 177.693 176.870 0.012 0.000 1.127 117 L CA -0.176 54.646 54.840 -0.030 0.000 0.884 117 L CB 0.433 42.471 42.059 -0.035 0.000 1.065 117 L HN -0.088 nan 8.230 nan 0.000 0.457 118 S N -0.498 115.217 115.700 0.025 0.000 2.438 118 S HA 0.150 4.623 4.470 0.005 0.000 0.316 118 S C 1.235 175.909 174.600 0.124 0.000 1.084 118 S CA -0.359 57.904 58.200 0.106 0.000 1.107 118 S CB 1.305 64.627 63.200 0.203 0.000 0.981 118 S HN 0.310 nan 8.310 nan 0.000 0.466 119 S N 3.360 119.120 115.700 0.099 0.000 2.442 119 S HA -0.110 4.363 4.470 0.005 0.000 0.236 119 S C 1.432 176.094 174.600 0.103 0.000 1.007 119 S CA 1.491 59.742 58.200 0.086 0.000 0.965 119 S CB -0.755 62.481 63.200 0.060 0.000 0.773 119 S HN 0.854 nan 8.310 nan 0.000 0.504 120 T N -2.776 111.857 114.554 0.131 0.000 3.069 120 T HA 0.243 4.597 4.350 0.005 0.000 0.252 120 T C 0.303 175.096 174.700 0.155 0.000 1.053 120 T CA -0.561 61.610 62.100 0.118 0.000 0.964 120 T CB -0.626 68.305 68.868 0.105 0.000 1.005 120 T HN 0.407 nan 8.240 nan 0.000 0.532 121 Y N 3.200 123.555 120.300 0.092 0.000 2.610 121 Y HA 0.373 4.926 4.550 0.004 0.000 0.332 121 Y C 0.523 176.468 175.900 0.075 0.000 1.201 121 Y CA -0.904 57.261 58.100 0.108 0.000 1.465 121 Y CB 0.464 38.980 38.460 0.092 0.000 1.283 121 Y HN 0.039 nan 8.280 nan 0.000 0.563 122 R N 5.480 125.516 120.500 -0.772 0.000 2.502 122 R HA 0.184 4.527 4.340 0.005 0.000 0.300 122 R C -1.715 174.087 176.300 -0.830 0.000 0.984 122 R CA -0.729 55.027 56.100 -0.574 0.000 0.882 122 R CB 1.011 31.162 30.300 -0.248 0.000 1.180 122 R HN 0.846 nan 8.270 nan 0.000 0.444 123 D N 3.966 124.072 120.400 -0.489 0.000 2.351 123 D HA 0.068 4.712 4.640 0.005 0.000 0.251 123 D C 0.841 177.086 176.300 -0.091 0.000 1.137 123 D CA -0.109 53.784 54.000 -0.178 0.000 0.879 123 D CB 1.054 41.908 40.800 0.090 0.000 1.181 123 D HN 0.595 nan 8.370 nan 0.000 0.448 124 L N 3.382 124.587 121.223 -0.030 0.000 2.592 124 L HA 0.214 4.557 4.340 0.005 0.000 0.227 124 L C 0.812 177.697 176.870 0.025 0.000 1.127 124 L CA -0.134 54.705 54.840 -0.001 0.000 0.884 124 L CB -0.174 41.896 42.059 0.019 0.000 1.065 124 L HN 0.525 nan 8.230 nan 0.000 0.457 125 R N 0.806 121.332 120.500 0.042 0.000 3.267 125 R HA -0.194 4.149 4.340 0.005 0.000 0.254 125 R C -0.403 175.924 176.300 0.046 0.000 0.993 125 R CA 0.393 56.520 56.100 0.045 0.000 0.670 125 R CB -1.408 28.911 30.300 0.030 0.000 1.125 125 R HN 0.100 nan 8.270 nan 0.000 0.434 126 K N -0.268 120.168 120.400 0.060 0.000 2.561 126 K HA 0.446 4.769 4.320 0.005 0.000 0.254 126 K C -0.326 176.322 176.600 0.080 0.000 0.942 126 K CA 0.060 56.383 56.287 0.060 0.000 0.818 126 K CB 1.798 34.332 32.500 0.056 0.000 1.306 126 K HN 0.170 nan 8.250 nan 0.000 0.435 127 G N 1.123 109.968 108.800 0.075 0.000 2.528 127 G HA2 0.644 4.607 3.960 0.005 0.000 0.289 127 G HA3 0.644 4.607 3.960 0.005 0.000 0.289 127 G C -1.220 173.744 174.900 0.108 0.000 1.192 127 G CA -0.399 44.758 45.100 0.095 0.000 0.921 127 G HN 0.618 nan 8.290 nan 0.000 0.512 128 V N -0.021 119.982 119.914 0.148 0.000 2.969 128 V HA 0.705 4.829 4.120 0.005 0.000 0.304 128 V C -2.141 174.034 176.094 0.135 0.000 1.192 128 V CA -0.946 61.438 62.300 0.139 0.000 0.962 128 V CB 1.943 33.881 31.823 0.191 0.000 1.045 128 V HN 0.910 nan 8.190 nan 0.000 0.428 129 Y N 5.144 125.330 120.300 -0.191 0.000 2.406 129 Y HA 0.811 5.364 4.550 0.005 0.000 0.340 129 Y C -1.430 174.074 175.900 -0.661 0.000 0.975 129 Y CA -0.785 57.093 58.100 -0.370 0.000 1.056 129 Y CB 2.248 40.572 38.460 -0.226 0.000 1.210 129 Y HN 0.484 nan 8.280 nan 0.000 0.448 130 V N 8.748 127.649 119.914 -1.688 0.000 2.447 130 V HA 0.453 4.576 4.120 0.005 0.000 0.292 130 V C -2.584 172.424 176.094 -1.810 0.000 1.021 130 V CA -1.624 59.609 62.300 -1.779 0.000 0.850 130 V CB 1.883 32.527 31.823 -1.964 0.000 1.005 130 V HN 0.678 nan 8.190 nan 0.000 0.426 131 P HA 0.447 nan 4.420 nan 0.000 0.300 131 P C -1.229 175.694 177.300 -0.628 0.000 1.356 131 P CA -0.353 62.228 63.100 -0.865 0.000 0.823 131 P CB 0.806 32.176 31.700 -0.549 0.000 0.934 132 Y N 0.562 120.710 120.300 -0.254 0.000 2.356 132 Y HA 0.196 4.749 4.550 0.005 0.000 0.341 132 Y C 2.484 178.351 175.900 -0.055 0.000 1.343 132 Y CA -0.197 57.836 58.100 -0.111 0.000 1.570 132 Y CB -0.592 37.857 38.460 -0.018 0.000 1.558 132 Y HN 0.211 nan 8.280 nan 0.000 0.557 133 T N -0.580 114.082 114.554 0.179 0.000 2.720 133 T HA -0.207 4.147 4.350 0.005 0.000 0.268 133 T C 0.431 175.190 174.700 0.100 0.000 1.037 133 T CA 1.389 63.541 62.100 0.087 0.000 1.144 133 T CB -0.179 68.719 68.868 0.049 0.000 0.864 133 T HN 0.470 nan 8.240 nan 0.000 0.444 134 Q N 0.089 119.979 119.800 0.150 0.000 2.325 134 Q HA 0.480 4.823 4.340 0.005 0.000 0.270 134 Q C -0.352 175.808 176.000 0.267 0.000 1.020 134 Q CA -0.261 55.637 55.803 0.158 0.000 0.785 134 Q CB 1.399 30.208 28.738 0.119 0.000 1.259 134 Q HN 0.467 nan 8.270 nan 0.000 0.452 135 G N 2.783 111.733 108.800 0.250 0.000 2.712 135 G HA2 -0.159 3.804 3.960 0.005 0.000 0.686 135 G HA3 -0.159 3.804 3.960 0.005 0.000 0.686 135 G C -1.426 173.612 174.900 0.231 0.000 1.321 135 G CA -0.216 45.088 45.100 0.340 0.000 0.813 135 G HN 0.825 nan 8.290 nan 0.000 0.599 136 K N -0.579 119.892 120.400 0.117 0.000 2.575 136 K HA 0.780 5.104 4.320 0.005 0.000 0.279 136 K C -0.572 175.958 176.600 -0.118 0.000 0.969 136 K CA -1.045 55.118 56.287 -0.207 0.000 0.868 136 K CB 1.989 34.382 32.500 -0.179 0.000 1.457 136 K HN 1.581 nan 8.250 nan 0.000 0.426 137 W N 0.782 121.878 121.300 -0.341 0.000 3.118 137 W HA 0.538 5.202 4.660 0.006 0.000 0.328 137 W C -1.543 174.923 176.519 -0.088 0.000 1.239 137 W CA -0.735 56.468 57.345 -0.238 0.000 1.176 137 W CB 1.187 30.375 29.460 -0.453 0.000 1.433 137 W HN 0.901 nan 8.180 nan 0.000 0.562 138 E N 1.354 121.825 120.200 0.451 0.000 2.343 138 E HA 0.848 5.201 4.350 0.005 0.000 0.270 138 E C -0.627 176.219 176.600 0.409 0.000 0.895 138 E CA -0.871 55.780 56.400 0.418 0.000 0.767 138 E CB 2.633 32.487 29.700 0.257 0.000 1.248 138 E HN 0.799 nan 8.360 nan 0.000 0.440 139 G N 0.633 109.648 108.800 0.359 0.000 2.554 139 G HA2 0.365 4.329 3.960 0.005 0.000 0.306 139 G HA3 0.365 4.329 3.960 0.005 0.000 0.306 139 G C -1.712 173.301 174.900 0.188 0.000 1.320 139 G CA -0.739 44.495 45.100 0.222 0.000 0.800 139 G HN 0.548 nan 8.290 nan 0.000 0.481 140 E N -0.220 120.066 120.200 0.144 0.000 2.171 140 E HA 0.620 4.973 4.350 0.005 0.000 0.271 140 E C -0.405 176.296 176.600 0.169 0.000 0.916 140 E CA -0.626 55.860 56.400 0.143 0.000 0.774 140 E CB 1.324 31.098 29.700 0.124 0.000 1.128 140 E HN 0.440 nan 8.360 nan 0.000 0.403 141 L N 3.518 124.837 121.223 0.160 0.000 2.397 141 L HA 0.668 5.011 4.340 0.005 0.000 0.271 141 L C 0.813 177.782 176.870 0.166 0.000 1.148 141 L CA 0.183 55.118 54.840 0.159 0.000 0.825 141 L CB 0.945 43.080 42.059 0.126 0.000 1.117 141 L HN 0.724 nan 8.230 nan 0.000 0.456 142 G N 0.644 109.551 108.800 0.178 0.000 2.663 142 G HA2 0.638 4.601 3.960 0.005 0.000 0.299 142 G HA3 0.638 4.601 3.960 0.005 0.000 0.299 142 G C -1.224 173.708 174.900 0.053 0.000 1.372 142 G CA -0.207 44.921 45.100 0.046 0.000 0.781 142 G HN 0.545 nan 8.290 nan 0.000 0.491 143 T N -1.960 112.540 114.554 -0.090 0.000 2.907 143 T HA 0.764 5.117 4.350 0.005 0.000 0.292 143 T C -1.420 173.324 174.700 0.074 0.000 1.043 143 T CA -0.633 61.486 62.100 0.032 0.000 1.003 143 T CB 2.855 71.725 68.868 0.004 0.000 1.084 143 T HN 0.630 nan 8.240 nan 0.000 0.483 144 D N 0.015 120.514 120.400 0.164 0.000 2.725 144 D HA 0.322 4.965 4.640 0.005 0.000 0.292 144 D C -0.981 175.408 176.300 0.150 0.000 1.288 144 D CA -0.660 53.463 54.000 0.205 0.000 0.784 144 D CB 1.662 42.692 40.800 0.384 0.000 1.308 144 D HN 0.682 nan 8.370 nan 0.000 0.429 145 L N 0.838 122.139 121.223 0.130 0.000 2.380 145 L HA 0.541 4.884 4.340 0.005 0.000 0.273 145 L C -0.139 176.787 176.870 0.092 0.000 1.138 145 L CA -0.590 54.306 54.840 0.092 0.000 0.832 145 L CB 1.114 43.216 42.059 0.072 0.000 1.124 145 L HN 0.082 nan 8.230 nan 0.000 0.454 146 V N 1.811 121.778 119.914 0.087 0.000 2.709 146 V HA 0.547 4.671 4.120 0.005 0.000 0.308 146 V C -0.422 175.710 176.094 0.064 0.000 1.062 146 V CA -0.434 61.907 62.300 0.069 0.000 0.901 146 V CB 2.180 34.039 31.823 0.060 0.000 1.003 146 V HN 0.892 nan 8.190 nan 0.000 0.425 147 S N 4.132 119.842 115.700 0.018 0.000 2.595 147 S HA 0.783 5.256 4.470 0.005 0.000 0.281 147 S C -0.832 173.758 174.600 -0.016 0.000 1.117 147 S CA -0.639 57.571 58.200 0.016 0.000 0.873 147 S CB 2.188 65.391 63.200 0.005 0.000 1.108 147 S HN 0.539 nan 8.310 nan 0.000 0.477 148 I N 2.179 122.747 120.570 -0.004 0.000 2.464 148 I HA 0.308 4.481 4.170 0.005 0.000 0.277 148 I C -2.169 173.927 176.117 -0.034 0.000 1.040 148 I CA -2.108 59.184 61.300 -0.013 0.000 1.153 148 I CB 1.730 39.738 38.000 0.014 0.000 1.274 148 I HN 0.373 nan 8.210 nan 0.000 0.469 149 P HA -0.173 nan 4.420 nan 0.000 0.216 149 P C 0.606 177.690 177.300 -0.359 0.000 1.150 149 P CA 1.562 64.511 63.100 -0.252 0.000 0.843 149 P CB 0.045 31.527 31.700 -0.364 0.000 0.787 150 H N -1.633 117.457 119.070 0.035 0.000 2.524 150 H HA 0.491 5.051 4.556 0.008 0.000 0.297 150 H C 1.027 176.379 175.328 0.041 0.000 1.115 150 H CA 0.022 56.092 56.048 0.037 0.000 1.027 150 H CB 0.061 29.846 29.762 0.038 0.000 1.591 150 H HN 0.107 nan 8.280 nan 0.000 0.543 151 G N 0.982 109.837 108.800 0.092 0.000 3.257 151 G HA2 0.364 4.327 3.960 0.005 0.000 0.205 151 G HA3 0.364 4.327 3.960 0.005 0.000 0.205 151 G C -2.717 172.223 174.900 0.067 0.000 1.234 151 G CA -1.570 43.583 45.100 0.088 0.000 0.918 151 G HN -0.082 nan 8.290 nan 0.000 0.602 152 P HA 0.186 nan 4.420 nan 0.000 0.268 152 P C -0.570 176.748 177.300 0.029 0.000 1.205 152 P CA 0.075 63.205 63.100 0.049 0.000 0.771 152 P CB 0.490 32.216 31.700 0.043 0.000 0.858 153 Q N 1.274 121.087 119.800 0.023 0.000 3.107 153 Q HA 0.189 4.533 4.340 0.005 0.000 0.268 153 Q C 0.034 176.038 176.000 0.006 0.000 1.382 153 Q CA -0.134 55.675 55.803 0.010 0.000 0.927 153 Q CB -0.531 28.214 28.738 0.011 0.000 1.755 153 Q HN 0.295 nan 8.270 nan 0.000 0.545 154 V N -2.641 117.275 119.914 0.002 0.000 2.962 154 V HA 0.757 4.880 4.120 0.005 0.000 0.313 154 V C -0.276 175.816 176.094 -0.004 0.000 1.099 154 V CA -0.762 61.532 62.300 -0.011 0.000 0.971 154 V CB 2.444 34.246 31.823 -0.035 0.000 1.028 154 V HN 0.101 nan 8.190 nan 0.000 0.430 155 T N 2.603 117.149 114.554 -0.014 0.000 2.912 155 T HA 0.799 5.152 4.350 0.005 0.000 0.299 155 T C -0.597 174.087 174.700 -0.027 0.000 1.052 155 T CA -0.414 61.686 62.100 0.000 0.000 0.996 155 T CB 1.688 70.559 68.868 0.004 0.000 1.070 155 T HN 1.535 nan 8.240 nan 0.000 0.465 156 V N 0.642 120.546 119.914 -0.017 0.000 3.007 156 V HA 0.727 4.850 4.120 0.005 0.000 0.311 156 V C -0.527 175.559 176.094 -0.012 0.000 1.120 156 V CA -1.512 60.749 62.300 -0.066 0.000 0.980 156 V CB 2.038 33.743 31.823 -0.198 0.000 1.033 156 V HN 0.858 nan 8.190 nan 0.000 0.429 157 R N 1.748 122.234 120.500 -0.023 0.000 2.265 157 R HA 0.797 5.140 4.340 0.005 0.000 0.314 157 R C -0.315 175.994 176.300 0.016 0.000 1.053 157 R CA 0.376 56.486 56.100 0.016 0.000 0.931 157 R CB 0.986 31.291 30.300 0.008 0.000 1.024 157 R HN 1.289 nan 8.270 nan 0.000 0.457 158 A N 4.068 126.938 122.820 0.083 0.000 2.515 158 A HA 0.409 4.733 4.320 0.005 0.000 0.296 158 A C -1.122 176.571 177.584 0.183 0.000 1.094 158 A CA -1.075 51.036 52.037 0.124 0.000 0.718 158 A CB 1.369 20.502 19.000 0.221 0.000 1.307 158 A HN 0.790 nan 8.150 nan 0.000 0.408 159 N N 0.518 119.331 118.700 0.189 0.000 2.492 159 N HA 0.345 5.088 4.740 0.005 0.000 0.262 159 N C -0.833 174.866 175.510 0.315 0.000 1.202 159 N CA 0.731 53.905 53.050 0.207 0.000 0.926 159 N CB 0.500 39.091 38.487 0.173 0.000 1.078 159 N HN 0.518 nan 8.380 nan 0.000 0.454 160 I N 0.760 121.481 120.570 0.251 0.000 2.534 160 I HA 0.306 4.479 4.170 0.005 0.000 0.288 160 I C -0.302 175.881 176.117 0.110 0.000 1.077 160 I CA -1.053 60.349 61.300 0.169 0.000 1.051 160 I CB 1.950 40.040 38.000 0.151 0.000 1.234 160 I HN 0.351 nan 8.210 nan 0.000 0.425 161 A N 4.914 127.719 122.820 -0.025 0.000 2.269 161 A HA 0.738 5.061 4.320 0.005 0.000 0.302 161 A C 0.316 177.814 177.584 -0.145 0.000 1.266 161 A CA -0.400 51.615 52.037 -0.037 0.000 0.894 161 A CB 0.446 19.416 19.000 -0.049 0.000 1.147 161 A HN 0.821 nan 8.150 nan 0.000 0.537 162 A N 4.151 126.986 122.820 0.025 0.000 2.415 162 A HA 0.524 4.847 4.320 0.005 0.000 0.309 162 A C 0.104 177.675 177.584 -0.022 0.000 1.356 162 A CA -0.299 51.765 52.037 0.046 0.000 0.998 162 A CB -0.515 18.547 19.000 0.103 0.000 1.145 162 A HN 0.767 nan 8.150 nan 0.000 0.545 163 I N 3.279 123.789 120.570 -0.100 0.000 2.517 163 I HA 0.082 4.255 4.170 0.005 0.000 0.285 163 I C 1.502 177.649 176.117 0.049 0.000 1.106 163 I CA 0.396 61.659 61.300 -0.061 0.000 1.402 163 I CB 1.090 39.016 38.000 -0.122 0.000 1.399 163 I HN 0.808 nan 8.210 nan 0.000 0.535 164 T N 0.794 115.398 114.554 0.082 0.000 2.975 164 T HA 0.252 4.605 4.350 0.005 0.000 0.257 164 T C 0.274 175.028 174.700 0.090 0.000 1.003 164 T CA -0.266 61.867 62.100 0.054 0.000 0.932 164 T CB 0.323 69.209 68.868 0.030 0.000 1.087 164 T HN 0.613 nan 8.240 nan 0.000 0.512 165 E N 0.924 121.214 120.200 0.150 0.000 2.343 165 E HA 0.554 4.907 4.350 0.005 0.000 0.278 165 E C -1.540 175.194 176.600 0.223 0.000 0.910 165 E CA -0.623 55.876 56.400 0.166 0.000 0.757 165 E CB 2.027 31.802 29.700 0.125 0.000 1.218 165 E HN 0.347 nan 8.360 nan 0.000 0.435 166 S N 2.589 118.431 115.700 0.236 0.000 2.570 166 S HA 0.556 5.029 4.470 0.005 0.000 0.270 166 S C -1.655 173.081 174.600 0.227 0.000 1.149 166 S CA -1.013 57.327 58.200 0.234 0.000 0.837 166 S CB 1.868 65.195 63.200 0.210 0.000 1.124 166 S HN 0.422 nan 8.310 nan 0.000 0.465 167 D N 0.560 121.086 120.400 0.210 0.000 2.575 167 D HA 0.383 5.026 4.640 0.005 0.000 0.250 167 D C -0.730 175.699 176.300 0.216 0.000 1.279 167 D CA -0.358 53.757 54.000 0.192 0.000 0.925 167 D CB 0.776 41.663 40.800 0.146 0.000 1.261 167 D HN 0.747 nan 8.370 nan 0.000 0.567 168 K N 1.911 122.449 120.400 0.230 0.000 3.069 168 K HA -0.258 4.066 4.320 0.005 0.000 0.267 168 K C 0.305 177.067 176.600 0.270 0.000 1.082 168 K CA 0.603 57.028 56.287 0.231 0.000 0.782 168 K CB -1.355 31.253 32.500 0.181 0.000 1.230 168 K HN 0.395 nan 8.250 nan 0.000 0.488 169 F N 0.371 120.363 119.950 0.071 0.000 2.287 169 F HA 0.258 4.788 4.527 0.005 0.000 0.276 169 F C 0.716 176.509 175.800 -0.012 0.000 1.047 169 F CA 0.029 58.034 58.000 0.008 0.000 1.194 169 F CB 0.172 39.095 39.000 -0.128 0.000 1.118 169 F HN -0.052 nan 8.300 nan 0.000 0.556 170 F N 1.997 121.868 119.950 -0.132 0.000 2.563 170 F HA 0.213 4.743 4.527 0.005 0.000 0.363 170 F C 0.071 175.762 175.800 -0.181 0.000 1.123 170 F CA 0.087 57.825 58.000 -0.437 0.000 1.307 170 F CB 0.120 38.844 39.000 -0.460 0.000 1.115 170 F HN -0.222 nan 8.300 nan 0.000 0.592 171 I N 2.380 122.768 120.570 -0.303 0.000 2.378 171 I HA 0.149 4.322 4.170 0.005 0.000 0.291 171 I C -0.155 175.645 176.117 -0.528 0.000 0.992 171 I CA -0.814 60.304 61.300 -0.303 0.000 1.154 171 I CB 1.676 39.509 38.000 -0.278 0.000 1.315 171 I HN 0.553 nan 8.210 nan 0.000 0.448 172 Q N 4.807 124.060 119.800 -0.911 0.000 2.244 172 Q HA 0.168 4.511 4.340 0.005 0.000 0.278 172 Q C 1.053 176.746 176.000 -0.512 0.000 1.093 172 Q CA 1.143 56.304 55.803 -1.070 0.000 0.916 172 Q CB 0.383 28.294 28.738 -1.378 0.000 1.159 172 Q HN 1.003 nan 8.270 nan 0.000 0.384 173 G N 2.510 111.082 108.800 -0.381 0.000 2.159 173 G HA2 -0.344 3.619 3.960 0.005 0.000 0.256 173 G HA3 -0.344 3.619 3.960 0.005 0.000 0.256 173 G C 0.700 175.485 174.900 -0.191 0.000 0.977 173 G CA 0.651 45.628 45.100 -0.206 0.000 0.652 173 G HN 0.843 nan 8.290 nan 0.000 0.531 174 S N 0.214 115.715 115.700 -0.332 0.000 2.428 174 S HA -0.029 4.444 4.470 0.005 0.000 0.230 174 S C 1.565 176.029 174.600 -0.228 0.000 1.014 174 S CA 1.304 59.317 58.200 -0.313 0.000 0.957 174 S CB -0.222 62.540 63.200 -0.730 0.000 0.784 174 S HN 1.152 nan 8.310 nan 0.000 0.499 175 N N 0.605 119.119 118.700 -0.310 0.000 2.909 175 N HA -0.105 4.638 4.740 0.005 0.000 0.242 175 N C -0.316 174.879 175.510 -0.524 0.000 0.975 175 N CA 1.608 54.482 53.050 -0.294 0.000 0.921 175 N CB -2.024 36.379 38.487 -0.140 0.000 1.112 175 N HN 0.905 nan 8.380 nan 0.000 0.581 176 W N 0.073 121.099 121.300 -0.455 0.000 2.647 176 W HA 0.683 5.345 4.660 0.005 0.000 0.353 176 W C 0.200 176.605 176.519 -0.190 0.000 1.080 176 W CA -0.559 56.551 57.345 -0.392 0.000 1.208 176 W CB 0.555 29.845 29.460 -0.283 0.000 1.396 176 W HN -0.191 nan 8.180 nan 0.000 0.573 177 E N 1.044 121.397 120.200 0.254 0.000 2.641 177 E HA 0.346 4.699 4.350 0.005 0.000 0.224 177 E C 0.525 177.354 176.600 0.383 0.000 0.951 177 E CA 0.058 56.535 56.400 0.127 0.000 1.102 177 E CB 1.500 31.186 29.700 -0.022 0.000 1.091 177 E HN 0.670 nan 8.360 nan 0.000 0.507 178 G N 0.044 109.143 108.800 0.499 0.000 2.554 178 G HA2 0.607 4.571 3.960 0.005 0.000 0.306 178 G HA3 0.607 4.571 3.960 0.005 0.000 0.306 178 G C -1.795 173.185 174.900 0.133 0.000 1.320 178 G CA -0.675 44.613 45.100 0.314 0.000 0.800 178 G HN 0.048 nan 8.290 nan 0.000 0.481 179 I N -0.436 120.151 120.570 0.028 0.000 2.656 179 I HA 0.639 4.813 4.170 0.005 0.000 0.292 179 I C -1.755 174.430 176.117 0.114 0.000 1.144 179 I CA -1.161 60.133 61.300 -0.010 0.000 1.038 179 I CB 2.183 40.229 38.000 0.076 0.000 1.244 179 I HN 0.511 nan 8.210 nan 0.000 0.420 180 L N 7.880 129.154 121.223 0.086 0.000 2.301 180 L HA 0.672 5.015 4.340 0.005 0.000 0.278 180 L C -0.134 176.758 176.870 0.036 0.000 1.022 180 L CA -0.064 54.851 54.840 0.125 0.000 0.854 180 L CB 0.992 42.998 42.059 -0.090 0.000 1.226 180 L HN 0.614 nan 8.230 nan 0.000 0.429 181 G N 5.117 113.990 108.800 0.123 0.000 2.351 181 G HA2 0.385 4.348 3.960 0.005 0.000 0.287 181 G HA3 0.385 4.348 3.960 0.005 0.000 0.287 181 G C 0.410 175.336 174.900 0.044 0.000 1.159 181 G CA -0.393 44.759 45.100 0.086 0.000 0.929 181 G HN 0.739 nan 8.290 nan 0.000 0.435 182 L N 1.960 123.163 121.223 -0.034 0.000 2.607 182 L HA 0.258 4.601 4.340 0.005 0.000 0.228 182 L C 1.860 178.729 176.870 -0.002 0.000 1.123 182 L CA -0.137 54.645 54.840 -0.096 0.000 0.890 182 L CB -0.020 41.794 42.059 -0.408 0.000 1.103 182 L HN 0.592 nan 8.230 nan 0.000 0.468 183 A N -0.862 121.920 122.820 -0.063 0.000 2.336 183 A HA 0.424 4.748 4.320 0.005 0.000 0.278 183 A C -0.648 176.714 177.584 -0.371 0.000 1.371 183 A CA -0.132 51.669 52.037 -0.394 0.000 0.842 183 A CB 0.070 18.899 19.000 -0.285 0.000 1.363 183 A HN 0.083 nan 8.150 nan 0.000 0.517 184 Y N -2.018 118.170 120.300 -0.187 0.000 2.392 184 Y HA 0.440 4.993 4.550 0.005 0.000 0.323 184 Y C 1.660 177.547 175.900 -0.022 0.000 1.291 184 Y CA 0.164 58.226 58.100 -0.063 0.000 1.345 184 Y CB 1.012 39.441 38.460 -0.052 0.000 1.320 184 Y HN 0.647 nan 8.280 nan 0.000 0.518 185 A N 0.275 123.221 122.820 0.210 0.000 2.024 185 A HA -0.212 4.111 4.320 0.005 0.000 0.220 185 A C 1.905 179.543 177.584 0.090 0.000 1.164 185 A CA 1.896 54.005 52.037 0.121 0.000 0.643 185 A CB -0.727 18.338 19.000 0.108 0.000 0.806 185 A HN 0.958 nan 8.150 nan 0.000 0.451 186 E N -0.188 120.081 120.200 0.114 0.000 2.209 186 E HA -0.175 4.178 4.350 0.005 0.000 0.196 186 E C 1.434 178.083 176.600 0.082 0.000 0.993 186 E CA 1.453 57.912 56.400 0.098 0.000 0.819 186 E CB -0.213 29.567 29.700 0.134 0.000 0.745 186 E HN 0.874 nan 8.360 nan 0.000 0.477 187 I N -3.225 117.356 120.570 0.019 0.000 3.974 187 I HA 0.401 4.575 4.170 0.005 0.000 0.334 187 I C 0.442 176.515 176.117 -0.074 0.000 1.437 187 I CA -0.655 60.595 61.300 -0.082 0.000 1.113 187 I CB 0.535 38.317 38.000 -0.363 0.000 1.063 187 I HN -0.145 nan 8.210 nan 0.000 0.400 188 A N 2.202 125.014 122.820 -0.014 0.000 2.445 188 A HA 0.510 4.833 4.320 0.005 0.000 0.242 188 A C 0.182 177.759 177.584 -0.011 0.000 1.075 188 A CA -0.151 51.891 52.037 0.008 0.000 0.777 188 A CB 0.319 19.349 19.000 0.051 0.000 1.013 188 A HN 0.376 nan 8.150 nan 0.000 0.493 189 R N 2.431 122.914 120.500 -0.028 0.000 2.540 189 R HA 0.366 4.709 4.340 0.005 0.000 0.287 189 R C -2.154 174.155 176.300 0.015 0.000 0.980 189 R CA -2.175 53.898 56.100 -0.045 0.000 0.966 189 R CB 0.814 31.022 30.300 -0.154 0.000 1.106 189 R HN 0.541 nan 8.270 nan 0.000 0.480 190 P HA -0.059 nan 4.420 nan 0.000 0.229 190 P C -0.528 176.777 177.300 0.009 0.000 1.160 190 P CA 0.995 64.100 63.100 0.009 0.000 0.777 190 P CB 0.395 32.111 31.700 0.026 0.000 0.814 191 D N -2.055 118.357 120.400 0.019 0.000 2.692 191 D HA 0.041 4.684 4.640 0.005 0.000 0.290 191 D C -0.146 176.172 176.300 0.029 0.000 1.281 191 D CA -0.619 53.393 54.000 0.020 0.000 0.804 191 D CB -0.402 40.409 40.800 0.020 0.000 1.331 191 D HN -0.292 nan 8.370 nan 0.000 0.432 192 D N -0.880 119.538 120.400 0.030 0.000 2.378 192 D HA -0.085 4.558 4.640 0.005 0.000 0.227 192 D C 1.108 177.433 176.300 0.041 0.000 1.012 192 D CA 0.905 54.928 54.000 0.039 0.000 0.905 192 D CB -0.398 40.425 40.800 0.038 0.000 0.895 192 D HN 0.290 nan 8.370 nan 0.000 0.532 193 S N -0.740 114.982 115.700 0.036 0.000 2.527 193 S HA 0.011 4.484 4.470 0.005 0.000 0.222 193 S C 0.836 175.463 174.600 0.045 0.000 0.985 193 S CA -0.602 57.620 58.200 0.036 0.000 0.921 193 S CB -0.443 62.774 63.200 0.028 0.000 0.772 193 S HN 0.221 nan 8.310 nan 0.000 0.529 194 L N 3.350 124.606 121.223 0.054 0.000 2.385 194 L HA 0.352 4.696 4.340 0.005 0.000 0.285 194 L C 0.220 177.138 176.870 0.080 0.000 1.125 194 L CA -0.151 54.731 54.840 0.070 0.000 0.890 194 L CB 0.011 42.119 42.059 0.083 0.000 1.251 194 L HN 0.277 nan 8.230 nan 0.000 0.445 195 E N 6.455 126.698 120.200 0.072 0.000 2.493 195 E HA 0.084 4.438 4.350 0.005 0.000 0.255 195 E C -2.139 174.520 176.600 0.098 0.000 0.999 195 E CA -1.384 55.059 56.400 0.071 0.000 0.934 195 E CB 0.558 30.284 29.700 0.043 0.000 0.940 195 E HN 0.418 nan 8.360 nan 0.000 0.473 196 P HA -0.040 nan 4.420 nan 0.000 0.272 196 P C -0.024 177.361 177.300 0.142 0.000 1.230 196 P CA -0.180 63.011 63.100 0.151 0.000 0.788 196 P CB 0.378 32.160 31.700 0.137 0.000 0.949 197 F N 1.583 121.556 119.950 0.039 0.000 2.091 197 F HA -0.238 4.292 4.527 0.004 0.000 0.299 197 F C 1.952 177.733 175.800 -0.033 0.000 1.103 197 F CA 1.574 59.542 58.000 -0.053 0.000 1.228 197 F CB -0.684 38.197 39.000 -0.198 0.000 0.984 197 F HN 0.204 nan 8.300 nan 0.000 0.477 198 F N 1.224 121.123 119.950 -0.086 0.000 2.234 198 F HA -0.166 4.366 4.527 0.008 0.000 0.299 198 F C 2.328 178.020 175.800 -0.180 0.000 1.087 198 F CA 1.888 59.782 58.000 -0.176 0.000 1.340 198 F CB -0.567 38.431 39.000 -0.004 0.000 1.031 198 F HN 0.019 nan 8.300 nan 0.000 0.500 199 D N -0.672 119.747 120.400 0.032 0.000 2.117 199 D HA -0.159 4.484 4.640 0.005 0.000 0.197 199 D C 2.343 178.551 176.300 -0.154 0.000 0.987 199 D CA 1.664 55.661 54.000 -0.005 0.000 0.829 199 D CB -0.146 40.693 40.800 0.065 0.000 0.961 199 D HN 0.258 nan 8.370 nan 0.000 0.460 200 S N 1.012 116.575 115.700 -0.227 0.000 2.368 200 S HA -0.151 4.322 4.470 0.005 0.000 0.225 200 S C 1.943 176.299 174.600 -0.405 0.000 1.030 200 S CA 0.416 58.450 58.200 -0.276 0.000 0.999 200 S CB -0.302 62.737 63.200 -0.268 0.000 0.844 200 S HN 0.149 nan 8.310 nan 0.000 0.459 201 L N 1.989 122.810 121.223 -0.670 0.000 2.012 201 L HA -0.072 4.271 4.340 0.005 0.000 0.210 201 L C 2.231 178.807 176.870 -0.490 0.000 1.073 201 L CA 1.681 56.104 54.840 -0.695 0.000 0.748 201 L CB -0.805 40.646 42.059 -1.014 0.000 0.891 201 L HN 0.139 nan 8.230 nan 0.000 0.431 202 V N -0.354 119.272 119.914 -0.480 0.000 2.295 202 V HA -0.297 3.826 4.120 0.005 0.000 0.246 202 V C 2.615 178.589 176.094 -0.201 0.000 1.049 202 V CA 2.050 64.173 62.300 -0.295 0.000 1.024 202 V CB -0.626 31.091 31.823 -0.176 0.000 0.648 202 V HN 0.459 nan 8.190 nan 0.000 0.447 203 K N -0.466 119.825 120.400 -0.182 0.000 2.057 203 K HA -0.200 4.123 4.320 0.005 0.000 0.207 203 K C 2.194 178.689 176.600 -0.174 0.000 1.049 203 K CA 1.596 57.798 56.287 -0.141 0.000 0.931 203 K CB -0.142 32.293 32.500 -0.109 0.000 0.714 203 K HN 0.527 nan 8.250 nan 0.000 0.440 204 Q N -0.134 119.545 119.800 -0.202 0.000 2.398 204 Q HA -0.016 4.327 4.340 0.005 0.000 0.204 204 Q C 0.658 176.526 176.000 -0.221 0.000 0.932 204 Q CA 0.736 56.425 55.803 -0.190 0.000 0.916 204 Q CB 0.741 29.376 28.738 -0.172 0.000 1.024 204 Q HN 0.325 nan 8.270 nan 0.000 0.504 205 T N -4.010 110.394 114.554 -0.250 0.000 2.888 205 T HA 0.275 4.628 4.350 0.005 0.000 0.288 205 T C -0.066 174.461 174.700 -0.288 0.000 1.063 205 T CA -0.774 61.185 62.100 -0.236 0.000 1.010 205 T CB 1.045 69.818 68.868 -0.160 0.000 1.214 205 T HN 0.046 nan 8.240 nan 0.000 0.533 206 H N -0.689 118.349 119.070 -0.054 0.000 2.555 206 H HA 0.427 4.985 4.556 0.003 0.000 0.283 206 H C 0.261 175.570 175.328 -0.031 0.000 1.037 206 H CA -0.240 55.787 56.048 -0.035 0.000 1.169 206 H CB -0.214 29.537 29.762 -0.018 0.000 1.375 206 H HN 0.258 nan 8.280 nan 0.000 0.582 207 V N 3.089 123.004 119.914 0.002 0.000 2.540 207 V HA 0.006 4.129 4.120 0.005 0.000 0.297 207 V C -1.715 174.398 176.094 0.032 0.000 1.024 207 V CA -1.405 60.894 62.300 -0.001 0.000 1.105 207 V CB 0.538 32.306 31.823 -0.093 0.000 0.938 207 V HN 0.253 nan 8.190 nan 0.000 0.482 208 P HA 0.021 nan 4.420 nan 0.000 0.267 208 P C -0.063 177.345 177.300 0.180 0.000 1.200 208 P CA -0.132 63.037 63.100 0.115 0.000 0.772 208 P CB 0.290 32.060 31.700 0.117 0.000 0.855 209 N N 2.882 121.698 118.700 0.193 0.000 3.178 209 N HA 0.200 4.943 4.740 0.005 0.000 0.300 209 N C -0.960 174.755 175.510 0.342 0.000 1.242 209 N CA 0.145 53.384 53.050 0.315 0.000 1.192 209 N CB -1.107 37.523 38.487 0.240 0.000 1.463 209 N HN 0.348 nan 8.380 nan 0.000 0.539 210 L N 1.335 122.801 121.223 0.405 0.000 2.612 210 L HA 0.608 4.951 4.340 0.005 0.000 0.256 210 L C -1.798 175.244 176.870 0.287 0.000 0.949 210 L CA -0.915 54.039 54.840 0.191 0.000 0.867 210 L CB 1.130 43.249 42.059 0.100 0.000 1.417 210 L HN 0.133 nan 8.230 nan 0.000 0.414 211 F N 0.769 120.698 119.950 -0.036 0.000 2.643 211 F HA 0.897 5.427 4.527 0.006 0.000 0.314 211 F C -1.116 174.647 175.800 -0.061 0.000 1.096 211 F CA -0.705 57.272 58.000 -0.039 0.000 0.953 211 F CB 1.839 40.731 39.000 -0.180 0.000 1.345 211 F HN 0.331 nan 8.300 nan 0.000 0.468 212 S N 1.340 117.114 115.700 0.122 0.000 2.570 212 S HA 0.809 5.282 4.470 0.005 0.000 0.286 212 S C -1.306 173.309 174.600 0.025 0.000 1.099 212 S CA -0.795 57.330 58.200 -0.125 0.000 0.913 212 S CB 1.926 64.887 63.200 -0.397 0.000 1.085 212 S HN 0.651 nan 8.310 nan 0.000 0.480 213 L N 2.151 123.318 121.223 -0.093 0.000 2.409 213 L HA 0.536 4.879 4.340 0.005 0.000 0.272 213 L C -0.474 176.371 176.870 -0.041 0.000 0.980 213 L CA -0.349 54.486 54.840 -0.009 0.000 0.826 213 L CB 1.909 43.992 42.059 0.040 0.000 1.268 213 L HN 0.560 nan 8.230 nan 0.000 0.407 214 Q N 5.163 125.003 119.800 0.068 0.000 2.456 214 Q HA 0.455 4.799 4.340 0.005 0.000 0.252 214 Q C -1.601 174.388 176.000 -0.019 0.000 1.042 214 Q CA -0.550 55.329 55.803 0.127 0.000 0.766 214 Q CB 1.102 30.007 28.738 0.278 0.000 1.196 214 Q HN 0.633 nan 8.270 nan 0.000 0.504 215 L N 3.150 124.292 121.223 -0.135 0.000 2.276 215 L HA 0.481 4.824 4.340 0.005 0.000 0.286 215 L C -0.407 176.393 176.870 -0.116 0.000 1.061 215 L CA -0.709 53.907 54.840 -0.374 0.000 0.807 215 L CB 1.062 42.673 42.059 -0.747 0.000 1.177 215 L HN 0.613 nan 8.230 nan 0.000 0.429 216 c N 2.260 120.887 118.600 0.044 0.000 2.435 216 c HA 0.744 5.318 4.570 0.005 0.000 0.333 216 c C 1.009 175.215 174.090 0.192 0.000 1.202 216 c CA -0.677 55.714 56.329 0.103 0.000 1.830 216 c CB 1.226 43.783 42.510 0.079 0.000 2.326 216 c HN 0.955 nan 8.230 nan 0.000 0.507 230 S N 1.164 116.847 115.700 -0.029 0.000 2.533 230 S HA 0.531 5.004 4.470 0.005 0.000 0.282 230 S C 0.267 174.836 174.600 -0.051 0.000 1.304 230 S CA 0.216 58.392 58.200 -0.039 0.000 1.063 230 S CB 0.908 64.096 63.200 -0.021 0.000 0.881 230 S HN 1.723 nan 8.310 nan 0.000 0.493 231 V N 0.058 119.912 119.914 -0.099 0.000 3.158 231 V HA 1.080 5.203 4.120 0.005 0.000 0.315 231 V C 0.365 176.427 176.094 -0.053 0.000 1.148 231 V CA -0.219 62.038 62.300 -0.071 0.000 1.042 231 V CB 1.362 33.095 31.823 -0.149 0.000 1.101 231 V HN 1.159 nan 8.190 nan 0.000 0.448 232 G N -1.671 107.180 108.800 0.086 0.000 2.815 232 G HA2 0.947 4.910 3.960 0.005 0.000 0.305 232 G HA3 0.947 4.910 3.960 0.005 0.000 0.305 232 G C -0.234 174.773 174.900 0.179 0.000 1.277 232 G CA 0.012 45.164 45.100 0.085 0.000 0.795 232 G HN 2.144 nan 8.290 nan 0.000 0.528 233 G N -1.712 107.140 108.800 0.086 0.000 2.320 233 G HA2 0.521 4.484 3.960 0.005 0.000 0.274 233 G HA3 0.521 4.484 3.960 0.005 0.000 0.274 233 G C -1.049 173.877 174.900 0.044 0.000 1.324 233 G CA 0.404 45.541 45.100 0.061 0.000 0.957 233 G HN 1.554 nan 8.290 nan 0.000 0.481 234 S N -0.456 115.274 115.700 0.050 0.000 2.540 234 S HA 0.716 5.189 4.470 0.005 0.000 0.275 234 S C -0.525 174.121 174.600 0.077 0.000 1.123 234 S CA -0.443 57.798 58.200 0.069 0.000 0.907 234 S CB 1.776 65.034 63.200 0.097 0.000 1.081 234 S HN 0.901 nan 8.310 nan 0.000 0.476 235 M N 4.249 123.894 119.600 0.075 0.000 2.181 235 M HA 0.537 5.020 4.480 0.005 0.000 0.323 235 M C -1.865 174.513 176.300 0.130 0.000 1.004 235 M CA -0.690 54.661 55.300 0.086 0.000 0.941 235 M CB 0.393 33.010 32.600 0.028 0.000 1.579 235 M HN 0.456 nan 8.290 nan 0.000 0.427 236 I N 6.781 127.457 120.570 0.177 0.000 2.330 236 I HA 0.378 4.552 4.170 0.005 0.000 0.289 236 I C -0.354 175.901 176.117 0.231 0.000 1.001 236 I CA -0.559 60.856 61.300 0.192 0.000 1.193 236 I CB 0.913 39.045 38.000 0.221 0.000 1.345 236 I HN 0.756 nan 8.210 nan 0.000 0.461 237 I N 4.706 125.411 120.570 0.226 0.000 2.359 237 I HA 0.456 4.629 4.170 0.005 0.000 0.294 237 I C 1.111 177.382 176.117 0.256 0.000 0.987 237 I CA 0.086 61.571 61.300 0.307 0.000 1.225 237 I CB 1.613 39.779 38.000 0.278 0.000 1.366 237 I HN 0.866 nan 8.210 nan 0.000 0.466 238 G N 3.871 112.860 108.800 0.315 0.000 2.159 238 G HA2 -0.091 3.872 3.960 0.005 0.000 0.256 238 G HA3 -0.091 3.872 3.960 0.005 0.000 0.256 238 G C 0.211 175.215 174.900 0.173 0.000 0.977 238 G CA -0.093 45.142 45.100 0.225 0.000 0.652 238 G HN 1.204 nan 8.290 nan 0.000 0.531 239 G N -1.402 107.503 108.800 0.174 0.000 2.495 239 G HA2 0.609 4.573 3.960 0.005 0.000 0.294 239 G HA3 0.609 4.573 3.960 0.005 0.000 0.294 239 G C -1.440 173.547 174.900 0.144 0.000 1.397 239 G CA -0.569 44.616 45.100 0.142 0.000 0.790 239 G HN 0.728 nan 8.290 nan 0.000 0.486 240 I N 0.925 121.571 120.570 0.127 0.000 2.406 240 I HA 0.299 4.472 4.170 0.005 0.000 0.290 240 I C -1.114 175.032 176.117 0.049 0.000 0.999 240 I CA -0.619 60.760 61.300 0.131 0.000 1.124 240 I CB 2.124 40.141 38.000 0.028 0.000 1.289 240 I HN 0.328 nan 8.210 nan 0.000 0.441 241 D N 5.551 126.007 120.400 0.094 0.000 2.396 241 D HA 0.147 4.790 4.640 0.005 0.000 0.225 241 D C 1.054 177.239 176.300 -0.191 0.000 1.121 241 D CA -0.075 53.913 54.000 -0.020 0.000 0.853 241 D CB 0.638 41.451 40.800 0.021 0.000 1.043 241 D HN 0.469 nan 8.370 nan 0.000 0.500 242 H N 1.616 120.652 119.070 -0.056 0.000 2.521 242 H HA -0.089 4.471 4.556 0.005 0.000 0.286 242 H C 1.763 176.850 175.328 -0.402 0.000 1.034 242 H CA 1.088 56.966 56.048 -0.283 0.000 1.278 242 H CB 0.308 29.940 29.762 -0.217 0.000 1.386 242 H HN 0.399 nan 8.280 nan 0.000 0.567 243 S N 0.488 116.100 115.700 -0.147 0.000 2.522 243 S HA 0.018 4.491 4.470 0.005 0.000 0.227 243 S C 1.776 176.269 174.600 -0.178 0.000 0.986 243 S CA 0.114 58.226 58.200 -0.146 0.000 0.929 243 S CB -0.338 62.818 63.200 -0.073 0.000 0.769 243 S HN 0.295 nan 8.310 nan 0.000 0.529 244 L N 0.492 121.557 121.223 -0.264 0.000 2.607 244 L HA 0.368 4.711 4.340 0.005 0.000 0.228 244 L C 0.205 176.944 176.870 -0.217 0.000 1.123 244 L CA -0.307 54.371 54.840 -0.269 0.000 0.890 244 L CB -0.300 41.522 42.059 -0.394 0.000 1.103 244 L HN 0.587 nan 8.230 nan 0.000 0.468 245 Y N -2.216 117.885 120.300 -0.333 0.000 2.625 245 Y HA 0.664 5.217 4.550 0.005 0.000 0.338 245 Y C -0.407 175.436 175.900 -0.094 0.000 1.123 245 Y CA -1.413 56.578 58.100 -0.182 0.000 1.046 245 Y CB 0.982 39.342 38.460 -0.167 0.000 1.299 245 Y HN -0.076 nan 8.280 nan 0.000 0.464 246 T N -0.829 113.759 114.554 0.057 0.000 2.930 246 T HA 0.801 5.154 4.350 0.005 0.000 0.290 246 T C 0.452 175.236 174.700 0.140 0.000 1.052 246 T CA -0.294 61.792 62.100 -0.023 0.000 1.017 246 T CB 1.080 69.913 68.868 -0.058 0.000 1.137 246 T HN 2.295 nan 8.240 nan 0.000 0.511 247 G N 1.235 110.082 108.800 0.077 0.000 2.601 247 G HA2 -0.106 3.858 3.960 0.005 0.000 0.252 247 G HA3 -0.106 3.858 3.960 0.005 0.000 0.252 247 G C -0.112 174.911 174.900 0.205 0.000 1.294 247 G CA -0.212 44.962 45.100 0.123 0.000 0.912 247 G HN 1.190 nan 8.290 nan 0.000 0.574 248 S N -0.621 115.173 115.700 0.156 0.000 2.585 248 S HA 0.597 5.071 4.470 0.005 0.000 0.277 248 S C 0.517 175.086 174.600 -0.052 0.000 1.241 248 S CA -0.492 57.723 58.200 0.025 0.000 1.041 248 S CB 1.234 64.332 63.200 -0.170 0.000 0.987 248 S HN 0.613 nan 8.310 nan 0.000 0.512 249 L N 2.555 123.638 121.223 -0.234 0.000 2.281 249 L HA 0.336 4.679 4.340 0.005 0.000 0.285 249 L C -1.033 175.425 176.870 -0.687 0.000 1.074 249 L CA -0.259 54.295 54.840 -0.476 0.000 0.817 249 L CB 0.470 42.180 42.059 -0.582 0.000 1.168 249 L HN 0.654 nan 8.230 nan 0.000 0.434 250 W N 3.152 124.022 121.300 -0.716 0.000 2.433 250 W HA 0.423 5.086 4.660 0.006 0.000 0.315 250 W C -0.609 175.278 176.519 -1.055 0.000 1.087 250 W CA -0.190 56.589 57.345 -0.944 0.000 1.205 250 W CB 0.885 29.438 29.460 -1.513 0.000 1.288 250 W HN 0.237 nan 8.180 nan 0.000 0.504 251 Y N 1.616 121.793 120.300 -0.205 0.000 2.360 251 Y HA 0.488 5.041 4.550 0.005 0.000 0.337 251 Y C 0.556 176.670 175.900 0.355 0.000 1.039 251 Y CA -0.741 57.382 58.100 0.039 0.000 1.109 251 Y CB 2.111 40.566 38.460 -0.008 0.000 1.201 251 Y HN 0.150 nan 8.280 nan 0.000 0.458 252 T N 5.348 120.246 114.554 0.573 0.000 2.829 252 T HA 0.472 4.826 4.350 0.005 0.000 0.280 252 T C -2.858 172.026 174.700 0.306 0.000 0.999 252 T CA -2.647 59.738 62.100 0.474 0.000 0.983 252 T CB 0.977 70.087 68.868 0.403 0.000 0.968 252 T HN 0.236 nan 8.240 nan 0.000 0.446 253 P HA 0.277 nan 4.420 nan 0.000 0.271 253 P C -0.426 176.988 177.300 0.191 0.000 1.216 253 P CA -0.193 63.016 63.100 0.182 0.000 0.776 253 P CB 0.274 32.061 31.700 0.145 0.000 0.881 254 I N 3.577 124.263 120.570 0.195 0.000 2.421 254 I HA 0.116 4.289 4.170 0.005 0.000 0.291 254 I C 2.070 178.298 176.117 0.185 0.000 1.089 254 I CA 0.009 61.451 61.300 0.236 0.000 1.354 254 I CB 0.350 38.529 38.000 0.299 0.000 1.413 254 I HN 0.401 nan 8.210 nan 0.000 0.513 255 R N 5.608 126.228 120.500 0.200 0.000 2.075 255 R HA 0.026 4.369 4.340 0.005 0.000 0.232 255 R C 0.818 177.199 176.300 0.134 0.000 1.126 255 R CA 1.193 57.391 56.100 0.163 0.000 0.963 255 R CB 0.287 30.698 30.300 0.186 0.000 0.858 255 R HN 0.588 nan 8.270 nan 0.000 0.435 256 R N 0.268 120.886 120.500 0.196 0.000 2.584 256 R HA 0.123 4.466 4.340 0.005 0.000 0.276 256 R C -1.528 174.891 176.300 0.199 0.000 1.046 256 R CA -0.444 55.727 56.100 0.119 0.000 0.906 256 R CB 1.659 31.966 30.300 0.012 0.000 1.215 256 R HN 0.024 nan 8.270 nan 0.000 0.449 257 E N 5.071 125.230 120.200 -0.069 0.000 1.814 257 E HA 0.072 4.425 4.350 0.005 0.000 0.264 257 E C -0.258 176.320 176.600 -0.038 0.000 1.179 257 E CA -0.020 56.110 56.400 -0.451 0.000 0.972 257 E CB 0.285 29.380 29.700 -1.008 0.000 1.077 257 E HN 0.492 nan 8.360 nan 0.000 0.417 258 W N 1.965 123.251 121.300 -0.025 0.000 4.502 258 W HA 0.164 4.827 4.660 0.005 0.000 0.167 258 W C -0.203 176.309 176.519 -0.013 0.000 3.449 258 W CA -0.313 57.036 57.345 0.007 0.000 1.214 258 W CB -0.644 28.797 29.460 -0.031 0.000 2.088 258 W HN 0.061 nan 8.180 nan 0.000 0.386 259 Y N 0.943 120.991 120.300 -0.419 0.000 2.220 259 Y HA 0.169 4.723 4.550 0.006 0.000 0.347 259 Y C 0.133 175.940 175.900 -0.154 0.000 1.311 259 Y CA 0.110 57.977 58.100 -0.389 0.000 1.593 259 Y CB -0.145 37.947 38.460 -0.614 0.000 1.419 259 Y HN -0.123 nan 8.280 nan 0.000 0.614 260 Y N 0.882 121.371 120.300 0.316 0.000 2.568 260 Y HA 0.087 4.640 4.550 0.005 0.000 0.338 260 Y C 0.445 176.497 175.900 0.253 0.000 1.245 260 Y CA -0.252 58.054 58.100 0.344 0.000 1.667 260 Y CB -0.359 38.325 38.460 0.372 0.000 1.568 260 Y HN 0.408 nan 8.280 nan 0.000 0.471 261 E N 3.161 123.575 120.200 0.357 0.000 2.259 261 E HA 0.449 4.802 4.350 0.005 0.000 0.281 261 E C -0.755 176.008 176.600 0.272 0.000 1.027 261 E CA -0.556 56.021 56.400 0.296 0.000 0.838 261 E CB 0.848 30.818 29.700 0.450 0.000 1.066 261 E HN 0.439 nan 8.360 nan 0.000 0.401 262 V N 1.698 121.735 119.914 0.205 0.000 3.156 262 V HA 0.613 4.737 4.120 0.005 0.000 0.311 262 V C -0.776 175.394 176.094 0.126 0.000 1.208 262 V CA -1.034 61.367 62.300 0.167 0.000 1.063 262 V CB 1.887 33.800 31.823 0.151 0.000 1.098 262 V HN 0.526 nan 8.190 nan 0.000 0.452 263 I N 1.913 122.539 120.570 0.092 0.000 2.418 263 I HA 0.509 4.682 4.170 0.005 0.000 0.287 263 I C -0.415 175.713 176.117 0.018 0.000 1.008 263 I CA -0.595 60.752 61.300 0.078 0.000 1.104 263 I CB 1.468 39.523 38.000 0.092 0.000 1.264 263 I HN 0.602 nan 8.210 nan 0.000 0.438 264 I N 6.520 127.108 120.570 0.030 0.000 2.342 264 I HA 0.150 4.324 4.170 0.005 0.000 0.291 264 I C 1.246 177.405 176.117 0.071 0.000 1.010 264 I CA -0.210 61.078 61.300 -0.021 0.000 1.308 264 I CB 1.628 39.598 38.000 -0.049 0.000 1.400 264 I HN 0.502 nan 8.210 nan 0.000 0.488 265 V N 2.971 122.892 119.914 0.013 0.000 3.621 265 V HA 0.393 4.517 4.120 0.005 0.000 0.263 265 V C 0.600 176.720 176.094 0.044 0.000 1.272 265 V CA 0.173 62.508 62.300 0.059 0.000 1.080 265 V CB -0.039 31.789 31.823 0.008 0.000 0.816 265 V HN 0.850 nan 8.190 nan 0.000 0.451 266 R N -0.453 119.983 120.500 -0.107 0.000 2.634 266 R HA 0.662 5.006 4.340 0.005 0.000 0.263 266 R C -2.429 173.657 176.300 -0.357 0.000 1.060 266 R CA -0.384 55.564 56.100 -0.253 0.000 0.898 266 R CB 2.639 32.578 30.300 -0.602 0.000 1.253 266 R HN 0.076 nan 8.270 nan 0.000 0.461 267 V N 2.837 122.468 119.914 -0.473 0.000 2.531 267 V HA 0.458 4.581 4.120 0.005 0.000 0.301 267 V C -0.695 175.311 176.094 -0.146 0.000 1.034 267 V CA -0.726 61.359 62.300 -0.359 0.000 0.865 267 V CB 1.897 33.362 31.823 -0.596 0.000 0.995 267 V HN 0.772 nan 8.190 nan 0.000 0.424 268 E N 4.430 124.606 120.200 -0.041 0.000 2.256 268 E HA 0.659 5.013 4.350 0.005 0.000 0.267 268 E C -1.431 175.164 176.600 -0.009 0.000 0.892 268 E CA -0.810 55.585 56.400 -0.008 0.000 0.775 268 E CB 2.547 32.278 29.700 0.053 0.000 1.207 268 E HN 0.388 nan 8.360 nan 0.000 0.420 269 I N 2.575 123.146 120.570 0.001 0.000 2.466 269 I HA 0.185 4.358 4.170 0.005 0.000 0.289 269 I C 0.478 176.618 176.117 0.039 0.000 1.026 269 I CA -0.374 60.938 61.300 0.020 0.000 1.078 269 I CB 1.139 39.143 38.000 0.006 0.000 1.249 269 I HN 0.821 nan 8.210 nan 0.000 0.429 270 N N 4.263 123.003 118.700 0.067 0.000 2.725 270 N HA -0.225 4.518 4.740 0.005 0.000 0.249 270 N C 1.068 176.605 175.510 0.046 0.000 1.103 270 N CA 0.738 53.828 53.050 0.067 0.000 0.707 270 N CB -0.256 38.268 38.487 0.062 0.000 1.043 270 N HN 1.207 nan 8.380 nan 0.000 0.553 271 G N -1.125 107.700 108.800 0.043 0.000 2.184 271 G HA2 -0.309 3.655 3.960 0.005 0.000 0.264 271 G HA3 -0.309 3.655 3.960 0.005 0.000 0.264 271 G C -0.301 174.611 174.900 0.020 0.000 0.975 271 G CA 0.682 45.803 45.100 0.035 0.000 0.642 271 G HN 0.502 nan 8.290 nan 0.000 0.536 272 Q N 0.775 120.582 119.800 0.013 0.000 2.325 272 Q HA 0.347 4.690 4.340 0.005 0.000 0.262 272 Q C -0.586 175.407 176.000 -0.011 0.000 0.968 272 Q CA -0.710 55.093 55.803 -0.000 0.000 0.877 272 Q CB 1.747 30.486 28.738 0.000 0.000 1.253 272 Q HN 0.352 nan 8.270 nan 0.000 0.448 273 D N 2.433 122.818 120.400 -0.026 0.000 2.493 273 D HA -0.057 4.586 4.640 0.005 0.000 0.240 273 D C 1.054 177.351 176.300 -0.005 0.000 1.142 273 D CA 0.298 54.276 54.000 -0.037 0.000 0.872 273 D CB 0.880 41.648 40.800 -0.054 0.000 1.173 273 D HN 0.528 nan 8.370 nan 0.000 0.467 274 L N 3.344 124.580 121.223 0.021 0.000 2.191 274 L HA -0.114 4.229 4.340 0.005 0.000 0.212 274 L C 1.175 178.086 176.870 0.068 0.000 1.103 274 L CA 0.706 55.584 54.840 0.063 0.000 0.769 274 L CB -0.383 41.753 42.059 0.129 0.000 0.908 274 L HN 0.627 nan 8.230 nan 0.000 0.438 275 K N 0.162 120.603 120.400 0.069 0.000 3.181 275 K HA -0.164 4.159 4.320 0.005 0.000 0.269 275 K C -0.281 176.321 176.600 0.004 0.000 1.097 275 K CA 0.541 56.843 56.287 0.025 0.000 0.783 275 K CB -1.433 31.067 32.500 -0.000 0.000 1.267 275 K HN 0.301 nan 8.250 nan 0.000 0.484 276 M N 0.373 119.973 119.600 -0.001 0.000 2.644 276 M HA 0.191 4.675 4.480 0.005 0.000 0.316 276 M C 0.320 176.496 176.300 -0.207 0.000 1.200 276 M CA -0.803 54.413 55.300 -0.140 0.000 0.944 276 M CB 1.188 33.618 32.600 -0.284 0.000 1.691 276 M HN 0.048 nan 8.290 nan 0.000 0.471 277 D N 1.297 121.583 120.400 -0.191 0.000 2.531 277 D HA -0.048 4.595 4.640 0.005 0.000 0.239 277 D C 1.097 177.213 176.300 -0.306 0.000 1.144 277 D CA 0.022 53.918 54.000 -0.172 0.000 0.869 277 D CB 0.952 41.678 40.800 -0.122 0.000 1.160 277 D HN 0.876 nan 8.370 nan 0.000 0.484 278 c N 3.798 122.281 118.600 -0.195 0.000 2.419 278 c HA -0.023 4.550 4.570 0.005 0.000 0.283 278 c C 2.123 176.146 174.090 -0.111 0.000 1.373 278 c CA -0.012 56.219 56.329 -0.163 0.000 1.781 278 c CB -0.663 41.897 42.510 0.084 0.000 1.886 278 c HN 0.619 nan 8.230 nan 0.000 0.520 279 K N 0.923 121.289 120.400 -0.056 0.000 2.209 279 K HA -0.106 4.218 4.320 0.005 0.000 0.204 279 K C 2.146 178.809 176.600 0.104 0.000 1.048 279 K CA 1.453 57.788 56.287 0.080 0.000 0.940 279 K CB -0.145 32.411 32.500 0.093 0.000 0.729 279 K HN 0.573 nan 8.250 nan 0.000 0.451 280 E N 0.094 120.227 120.200 -0.112 0.000 2.153 280 E HA -0.182 4.171 4.350 0.005 0.000 0.194 280 E C 1.710 178.303 176.600 -0.010 0.000 0.988 280 E CA 1.299 57.638 56.400 -0.101 0.000 0.811 280 E CB -0.201 29.345 29.700 -0.257 0.000 0.746 280 E HN 0.561 nan 8.360 nan 0.000 0.466 281 Y N 0.576 120.926 120.300 0.083 0.000 2.509 281 Y HA -0.011 4.542 4.550 0.005 0.000 0.293 281 Y C 1.448 177.379 175.900 0.051 0.000 1.133 281 Y CA 0.282 58.412 58.100 0.051 0.000 1.283 281 Y CB 0.189 38.662 38.460 0.021 0.000 1.001 281 Y HN 0.012 nan 8.280 nan 0.000 0.555 282 N N -1.046 117.778 118.700 0.207 0.000 2.291 282 N HA -0.009 4.734 4.740 0.005 0.000 0.244 282 N C -1.008 174.566 175.510 0.105 0.000 1.216 282 N CA -0.153 52.993 53.050 0.159 0.000 0.879 282 N CB 0.244 38.848 38.487 0.195 0.000 1.167 282 N HN 0.306 nan 8.380 nan 0.000 0.515 283 Y N 3.133 123.352 120.300 -0.134 0.000 2.452 283 Y HA 0.071 4.624 4.550 0.006 0.000 0.348 283 Y C 0.823 176.529 175.900 -0.324 0.000 0.985 283 Y CA -0.255 57.528 58.100 -0.528 0.000 1.214 283 Y CB 0.579 38.692 38.460 -0.579 0.000 1.136 283 Y HN 0.028 nan 8.280 nan 0.000 0.523 284 D N 4.641 124.564 120.400 -0.795 0.000 2.398 284 D HA 0.070 4.713 4.640 0.005 0.000 0.210 284 D C -0.503 175.770 176.300 -0.045 0.000 1.094 284 D CA 0.017 53.729 54.000 -0.481 0.000 0.839 284 D CB 0.317 40.882 40.800 -0.391 0.000 0.963 284 D HN 0.655 nan 8.370 nan 0.000 0.506 285 K N -1.469 118.895 120.400 -0.060 0.000 2.615 285 K HA 0.566 4.889 4.320 0.005 0.000 0.291 285 K C -1.571 175.020 176.600 -0.016 0.000 1.017 285 K CA -0.816 55.511 56.287 0.066 0.000 0.882 285 K CB 1.355 33.934 32.500 0.132 0.000 1.522 285 K HN -0.178 nan 8.250 nan 0.000 0.412 286 S N 0.881 116.599 115.700 0.029 0.000 2.521 286 S HA 0.673 5.146 4.470 0.005 0.000 0.295 286 S C -0.554 174.045 174.600 -0.002 0.000 1.098 286 S CA -0.863 57.336 58.200 -0.002 0.000 0.999 286 S CB 0.726 63.951 63.200 0.042 0.000 1.034 286 S HN 0.594 nan 8.310 nan 0.000 0.483 287 I N -0.933 119.610 120.570 -0.045 0.000 2.934 287 I HA 0.802 4.975 4.170 0.005 0.000 0.306 287 I C -1.320 174.847 176.117 0.083 0.000 1.110 287 I CA -1.284 60.017 61.300 0.001 0.000 1.019 287 I CB 1.869 39.761 38.000 -0.179 0.000 1.227 287 I HN 0.272 nan 8.210 nan 0.000 0.434 288 V N 2.687 122.723 119.914 0.204 0.000 2.350 288 V HA 0.399 4.522 4.120 0.005 0.000 0.276 288 V C -0.900 175.353 176.094 0.266 0.000 1.028 288 V CA 0.059 62.504 62.300 0.241 0.000 0.860 288 V CB 0.901 32.888 31.823 0.273 0.000 0.990 288 V HN 0.757 nan 8.190 nan 0.000 0.453 289 D N 3.090 123.593 120.400 0.172 0.000 2.346 289 D HA 0.179 4.823 4.640 0.005 0.000 0.255 289 D C 1.184 177.534 176.300 0.083 0.000 1.276 289 D CA 0.012 54.086 54.000 0.123 0.000 0.941 289 D CB 1.685 42.524 40.800 0.065 0.000 1.199 289 D HN 0.484 nan 8.370 nan 0.000 0.537 290 S N 1.121 116.857 115.700 0.060 0.000 2.469 290 S HA -0.063 4.411 4.470 0.005 0.000 0.238 290 S C 1.830 176.441 174.600 0.019 0.000 0.998 290 S CA 0.939 59.152 58.200 0.021 0.000 0.957 290 S CB -0.045 63.128 63.200 -0.045 0.000 0.764 290 S HN 0.383 nan 8.310 nan 0.000 0.514 291 G N 0.162 108.959 108.800 -0.006 0.000 2.880 291 G HA2 0.248 4.211 3.960 0.005 0.000 0.209 291 G HA3 0.248 4.211 3.960 0.005 0.000 0.209 291 G C 0.238 175.120 174.900 -0.031 0.000 1.157 291 G CA 0.126 45.195 45.100 -0.052 0.000 0.779 291 G HN 0.488 nan 8.290 nan 0.000 0.539 292 T N 0.297 114.857 114.554 0.010 0.000 2.824 292 T HA 0.378 4.731 4.350 0.005 0.000 0.280 292 T C 1.365 176.091 174.700 0.043 0.000 0.995 292 T CA -0.347 61.763 62.100 0.017 0.000 1.009 292 T CB 1.909 70.782 68.868 0.009 0.000 0.955 292 T HN -0.024 nan 8.240 nan 0.000 0.452 293 T N 3.238 117.819 114.554 0.045 0.000 2.701 293 T HA -0.020 4.333 4.350 0.005 0.000 0.263 293 T C 1.079 175.813 174.700 0.056 0.000 1.040 293 T CA 0.960 63.099 62.100 0.065 0.000 1.147 293 T CB -0.079 68.824 68.868 0.058 0.000 0.865 293 T HN 0.402 nan 8.240 nan 0.000 0.426 294 N N 1.045 119.760 118.700 0.025 0.000 2.434 294 N HA 0.358 5.101 4.740 0.005 0.000 0.266 294 N C -0.733 174.780 175.510 0.004 0.000 1.223 294 N CA -0.789 52.263 53.050 0.002 0.000 0.972 294 N CB 0.283 38.750 38.487 -0.035 0.000 1.207 294 N HN 0.074 nan 8.380 nan 0.000 0.525 295 L N 1.451 122.668 121.223 -0.010 0.000 2.456 295 L HA 0.174 4.517 4.340 0.005 0.000 0.277 295 L C -0.087 176.769 176.870 -0.024 0.000 1.124 295 L CA 0.338 55.170 54.840 -0.014 0.000 0.880 295 L CB -0.348 41.697 42.059 -0.023 0.000 1.192 295 L HN 0.337 nan 8.230 nan 0.000 0.463 296 R N 6.005 126.492 120.500 -0.022 0.000 2.346 296 R HA 0.691 5.034 4.340 0.005 0.000 0.311 296 R C -1.187 175.110 176.300 -0.004 0.000 0.983 296 R CA -0.736 55.345 56.100 -0.031 0.000 0.880 296 R CB 1.293 31.557 30.300 -0.060 0.000 1.100 296 R HN 0.595 nan 8.270 nan 0.000 0.453 297 L N 3.642 124.887 121.223 0.037 0.000 2.381 297 L HA 0.495 4.839 4.340 0.005 0.000 0.268 297 L C -2.352 174.566 176.870 0.080 0.000 0.997 297 L CA -2.763 52.132 54.840 0.092 0.000 0.818 297 L CB 2.362 44.538 42.059 0.195 0.000 1.310 297 L HN 0.288 nan 8.230 nan 0.000 0.416 298 P HA -0.032 nan 4.420 nan 0.000 0.265 298 P C 0.289 177.679 177.300 0.149 0.000 1.187 298 P CA 0.007 63.157 63.100 0.083 0.000 0.766 298 P CB 0.673 32.451 31.700 0.131 0.000 0.820 299 K N 4.260 124.736 120.400 0.126 0.000 2.071 299 K HA -0.305 4.018 4.320 0.005 0.000 0.217 299 K C 1.801 178.521 176.600 0.200 0.000 1.054 299 K CA 2.209 58.592 56.287 0.159 0.000 0.937 299 K CB -0.211 32.356 32.500 0.112 0.000 0.719 299 K HN 0.272 nan 8.250 nan 0.000 0.454 300 K N 0.092 120.579 120.400 0.145 0.000 2.097 300 K HA -0.122 4.202 4.320 0.005 0.000 0.206 300 K C 1.867 178.537 176.600 0.118 0.000 1.049 300 K CA 1.576 57.926 56.287 0.106 0.000 0.933 300 K CB 0.080 32.614 32.500 0.057 0.000 0.717 300 K HN 0.098 nan 8.250 nan 0.000 0.442 301 V N 1.027 121.034 119.914 0.156 0.000 2.379 301 V HA -0.202 3.922 4.120 0.005 0.000 0.245 301 V C 2.034 178.226 176.094 0.164 0.000 1.044 301 V CA 1.677 64.085 62.300 0.181 0.000 1.036 301 V CB -0.643 31.328 31.823 0.248 0.000 0.664 301 V HN 0.321 nan 8.190 nan 0.000 0.453 302 F N 1.480 121.470 119.950 0.066 0.000 2.095 302 F HA -0.174 4.356 4.527 0.005 0.000 0.298 302 F C 2.489 178.326 175.800 0.062 0.000 1.104 302 F CA 1.943 59.981 58.000 0.063 0.000 1.232 302 F CB -0.165 38.871 39.000 0.061 0.000 0.987 302 F HN 0.113 nan 8.300 nan 0.000 0.475 303 E N 0.660 120.901 120.200 0.070 0.000 2.077 303 E HA -0.173 4.181 4.350 0.005 0.000 0.193 303 E C 2.442 178.966 176.600 -0.126 0.000 0.989 303 E CA 1.208 57.580 56.400 -0.048 0.000 0.800 303 E CB -0.975 28.770 29.700 0.076 0.000 0.746 303 E HN 0.504 nan 8.360 nan 0.000 0.452 304 A N 1.491 124.278 122.820 -0.055 0.000 1.902 304 A HA -0.056 4.267 4.320 0.005 0.000 0.217 304 A C 2.417 179.943 177.584 -0.096 0.000 1.181 304 A CA 1.993 53.998 52.037 -0.054 0.000 0.623 304 A CB -0.530 18.474 19.000 0.007 0.000 0.818 304 A HN 0.263 nan 8.150 nan 0.000 0.443 305 A N -0.531 122.221 122.820 -0.114 0.000 1.873 305 A HA 0.006 4.329 4.320 0.005 0.000 0.215 305 A C 2.228 179.696 177.584 -0.194 0.000 1.186 305 A CA 1.740 53.701 52.037 -0.126 0.000 0.616 305 A CB -1.001 17.938 19.000 -0.102 0.000 0.823 305 A HN 0.377 nan 8.150 nan 0.000 0.442 306 V N 0.438 120.137 119.914 -0.358 0.000 2.287 306 V HA -0.317 3.806 4.120 0.005 0.000 0.248 306 V C 2.565 178.385 176.094 -0.457 0.000 1.053 306 V CA 2.518 64.542 62.300 -0.461 0.000 1.027 306 V CB -0.708 30.734 31.823 -0.635 0.000 0.646 306 V HN 0.724 nan 8.190 nan 0.000 0.447 307 K N -0.162 120.043 120.400 -0.324 0.000 2.044 307 K HA -0.245 4.078 4.320 0.005 0.000 0.210 307 K C 2.486 178.968 176.600 -0.195 0.000 1.049 307 K CA 2.055 58.192 56.287 -0.249 0.000 0.927 307 K CB -0.388 32.017 32.500 -0.158 0.000 0.713 307 K HN 0.393 nan 8.250 nan 0.000 0.443 308 S N 0.248 115.864 115.700 -0.140 0.000 2.368 308 S HA -0.072 4.401 4.470 0.005 0.000 0.224 308 S C 1.901 176.471 174.600 -0.050 0.000 1.029 308 S CA 1.196 59.350 58.200 -0.077 0.000 0.988 308 S CB -0.246 62.926 63.200 -0.047 0.000 0.838 308 S HN 0.357 nan 8.310 nan 0.000 0.462 309 I N 1.037 121.574 120.570 -0.055 0.000 2.226 309 I HA -0.176 3.998 4.170 0.005 0.000 0.245 309 I C 2.593 178.739 176.117 0.048 0.000 1.100 309 I CA 1.203 62.550 61.300 0.078 0.000 1.374 309 I CB -0.269 37.853 38.000 0.204 0.000 1.057 309 I HN 0.243 nan 8.210 nan 0.000 0.413 310 K N 0.842 121.093 120.400 -0.249 0.000 2.032 310 K HA -0.174 4.150 4.320 0.005 0.000 0.209 310 K C 2.294 178.855 176.600 -0.065 0.000 1.048 310 K CA 1.619 57.760 56.287 -0.244 0.000 0.927 310 K CB -0.274 31.933 32.500 -0.488 0.000 0.712 310 K HN 0.321 nan 8.250 nan 0.000 0.441 311 A N 1.276 124.045 122.820 -0.085 0.000 1.877 311 A HA -0.133 4.191 4.320 0.005 0.000 0.216 311 A C 2.331 179.904 177.584 -0.019 0.000 1.186 311 A CA 1.924 53.931 52.037 -0.050 0.000 0.620 311 A CB -0.721 18.247 19.000 -0.053 0.000 0.822 311 A HN 0.362 nan 8.150 nan 0.000 0.443 312 A N 0.067 122.892 122.820 0.008 0.000 1.972 312 A HA -0.028 4.295 4.320 0.005 0.000 0.219 312 A C 2.205 179.789 177.584 0.001 0.000 1.169 312 A CA 2.026 54.078 52.037 0.024 0.000 0.635 312 A CB -0.687 18.356 19.000 0.072 0.000 0.810 312 A HN 1.059 nan 8.150 nan 0.000 0.446 313 S N -0.119 115.590 115.700 0.015 0.000 2.614 313 S HA 0.083 4.556 4.470 0.005 0.000 0.230 313 S C 1.316 175.887 174.600 -0.048 0.000 0.952 313 S CA 0.607 58.765 58.200 -0.071 0.000 0.949 313 S CB -0.464 62.688 63.200 -0.079 0.000 0.786 313 S HN 0.741 nan 8.310 nan 0.000 0.478 314 S N 0.457 116.134 115.700 -0.039 0.000 2.547 314 S HA -0.089 4.385 4.470 0.005 0.000 0.235 314 S C 1.594 176.141 174.600 -0.089 0.000 0.980 314 S CA 1.097 59.264 58.200 -0.054 0.000 0.941 314 S CB -1.012 62.161 63.200 -0.046 0.000 0.763 314 S HN 0.514 nan 8.310 nan 0.000 0.532 315 T N 1.365 115.861 114.554 -0.097 0.000 2.929 315 T HA 0.026 4.379 4.350 0.005 0.000 0.271 315 T C 0.299 174.919 174.700 -0.134 0.000 1.085 315 T CA 0.888 62.929 62.100 -0.099 0.000 1.125 315 T CB -0.221 68.595 68.868 -0.087 0.000 0.874 315 T HN 0.661 nan 8.240 nan 0.000 0.494 316 E N 0.605 120.678 120.200 -0.211 0.000 2.288 316 E HA 0.415 4.768 4.350 0.005 0.000 0.268 316 E C -1.044 175.172 176.600 -0.641 0.000 0.885 316 E CA -0.949 55.223 56.400 -0.380 0.000 0.767 316 E CB 1.567 31.062 29.700 -0.341 0.000 1.220 316 E HN -0.037 nan 8.360 nan 0.000 0.427 317 K N 2.469 122.483 120.400 -0.645 0.000 2.358 317 K HA 0.435 4.758 4.320 0.005 0.000 0.260 317 K C -1.015 175.256 176.600 -0.547 0.000 0.956 317 K CA -0.412 55.592 56.287 -0.472 0.000 0.834 317 K CB 0.972 33.364 32.500 -0.180 0.000 1.102 317 K HN 0.361 nan 8.250 nan 0.000 0.431 318 F N 2.888 122.928 119.950 0.150 0.000 2.470 318 F HA 0.400 4.931 4.527 0.006 0.000 0.329 318 F C -1.461 174.427 175.800 0.147 0.000 1.072 318 F CA -2.261 55.751 58.000 0.020 0.000 0.989 318 F CB 0.592 39.444 39.000 -0.247 0.000 1.193 318 F HN 0.317 nan 8.300 nan 0.000 0.481 319 P HA 0.029 nan 4.420 nan 0.000 0.269 319 P C 0.039 177.538 177.300 0.332 0.000 1.209 319 P CA -0.044 63.190 63.100 0.223 0.000 0.776 319 P CB 0.865 32.647 31.700 0.136 0.000 0.876 320 D N 2.360 122.951 120.400 0.317 0.000 2.172 320 D HA -0.156 4.487 4.640 0.005 0.000 0.196 320 D C 2.134 178.628 176.300 0.323 0.000 0.999 320 D CA 2.076 56.297 54.000 0.368 0.000 0.856 320 D CB -0.735 40.202 40.800 0.229 0.000 0.934 320 D HN 0.641 nan 8.370 nan 0.000 0.453 321 G N 0.040 108.972 108.800 0.220 0.000 2.450 321 G HA2 -0.283 3.681 3.960 0.005 0.000 0.220 321 G HA3 -0.283 3.681 3.960 0.005 0.000 0.220 321 G C 1.447 176.439 174.900 0.154 0.000 1.130 321 G CA 0.443 45.645 45.100 0.169 0.000 0.760 321 G HN 0.275 nan 8.290 nan 0.000 0.557 322 F N 0.593 120.521 119.950 -0.036 0.000 2.102 322 F HA -0.053 4.478 4.527 0.005 0.000 0.298 322 F C 2.211 177.902 175.800 -0.182 0.000 1.105 322 F CA 1.210 59.080 58.000 -0.215 0.000 1.239 322 F CB -0.428 38.273 39.000 -0.497 0.000 0.991 322 F HN 0.239 nan 8.300 nan 0.000 0.474 323 W N 0.436 121.624 121.300 -0.186 0.000 2.465 323 W HA -0.012 4.651 4.660 0.005 0.000 0.268 323 W C 1.751 178.362 176.519 0.154 0.000 1.242 323 W CA 0.476 57.639 57.345 -0.304 0.000 1.248 323 W CB -0.457 28.921 29.460 -0.136 0.000 1.118 323 W HN 0.003 nan 8.180 nan 0.000 0.587 324 L N 0.230 121.639 121.223 0.311 0.000 2.592 324 L HA 0.317 4.661 4.340 0.005 0.000 0.227 324 L C 1.864 178.834 176.870 0.167 0.000 1.127 324 L CA 0.543 55.547 54.840 0.273 0.000 0.884 324 L CB -0.755 41.425 42.059 0.201 0.000 1.065 324 L HN 0.212 nan 8.230 nan 0.000 0.457 325 G N 0.546 109.419 108.800 0.121 0.000 2.155 325 G HA2 -0.314 3.649 3.960 0.005 0.000 0.257 325 G HA3 -0.314 3.649 3.960 0.005 0.000 0.257 325 G C 0.680 175.621 174.900 0.069 0.000 0.983 325 G CA 0.595 45.740 45.100 0.075 0.000 0.676 325 G HN 0.520 nan 8.290 nan 0.000 0.528 326 E N -0.684 119.563 120.200 0.078 0.000 2.481 326 E HA 0.147 4.501 4.350 0.005 0.000 0.195 326 E C 0.997 177.641 176.600 0.073 0.000 1.047 326 E CA 0.505 56.949 56.400 0.073 0.000 0.867 326 E CB 0.290 30.038 29.700 0.079 0.000 0.858 326 E HN 0.636 nan 8.360 nan 0.000 0.513 327 Q N 0.239 120.094 119.800 0.092 0.000 2.391 327 Q HA 0.345 4.689 4.340 0.005 0.000 0.279 327 Q C -1.452 174.632 176.000 0.141 0.000 1.028 327 Q CA -0.531 55.330 55.803 0.096 0.000 0.836 327 Q CB 1.703 30.503 28.738 0.103 0.000 1.414 327 Q HN 0.036 nan 8.270 nan 0.000 0.397 328 L N 1.415 122.683 121.223 0.075 0.000 2.439 328 L HA 0.571 4.914 4.340 0.005 0.000 0.261 328 L C -0.143 176.682 176.870 -0.075 0.000 1.153 328 L CA -0.747 54.126 54.840 0.055 0.000 0.808 328 L CB 1.296 43.347 42.059 -0.013 0.000 1.126 328 L HN 0.350 nan 8.230 nan 0.000 0.460 329 V N 1.577 121.358 119.914 -0.221 0.000 2.459 329 V HA 0.482 4.605 4.120 0.005 0.000 0.295 329 V C -0.726 175.037 176.094 -0.551 0.000 1.029 329 V CA -0.283 61.633 62.300 -0.641 0.000 0.874 329 V CB 1.399 32.420 31.823 -1.337 0.000 0.985 329 V HN 0.873 nan 8.190 nan 0.000 0.438 330 c N 6.488 124.694 118.600 -0.658 0.000 2.563 330 c HA 0.725 5.298 4.570 0.005 0.000 0.314 330 c C -0.852 172.915 174.090 -0.538 0.000 1.199 330 c CA -1.066 55.013 56.329 -0.416 0.000 1.564 330 c CB 1.373 43.749 42.510 -0.223 0.000 2.173 330 c HN 0.917 nan 8.230 nan 0.000 0.485 331 W N 0.940 122.234 121.300 -0.010 0.000 2.950 331 W HA 0.414 5.077 4.660 0.005 0.000 0.340 331 W C -0.164 176.344 176.519 -0.017 0.000 1.139 331 W CA -0.517 56.821 57.345 -0.013 0.000 1.188 331 W CB 1.190 30.635 29.460 -0.025 0.000 1.426 331 W HN 0.725 nan 8.180 nan 0.000 0.531 332 Q N 1.602 121.531 119.800 0.216 0.000 2.310 332 Q HA 0.222 4.565 4.340 0.005 0.000 0.315 332 Q C 0.445 176.516 176.000 0.118 0.000 1.081 332 Q CA 0.270 56.146 55.803 0.122 0.000 0.981 332 Q CB 0.749 29.544 28.738 0.095 0.000 1.184 332 Q HN 0.449 nan 8.270 nan 0.000 0.389 333 A N 3.424 126.290 122.820 0.077 0.000 2.584 333 A HA 0.291 4.614 4.320 0.005 0.000 0.239 333 A C 1.260 178.884 177.584 0.068 0.000 1.043 333 A CA 0.786 52.864 52.037 0.068 0.000 0.756 333 A CB -0.764 18.261 19.000 0.042 0.000 0.963 333 A HN 1.432 nan 8.150 nan 0.000 0.511 334 G N 1.571 110.419 108.800 0.080 0.000 2.179 334 G HA2 -0.244 3.720 3.960 0.005 0.000 0.260 334 G HA3 -0.244 3.720 3.960 0.005 0.000 0.260 334 G C 0.785 175.708 174.900 0.039 0.000 0.977 334 G CA 1.340 46.484 45.100 0.073 0.000 0.641 334 G HN 2.249 nan 8.290 nan 0.000 0.533 335 T N -1.935 112.624 114.554 0.008 0.000 3.129 335 T HA 0.435 4.788 4.350 0.005 0.000 0.267 335 T C 0.778 175.301 174.700 -0.295 0.000 1.018 335 T CA 0.863 62.922 62.100 -0.068 0.000 0.903 335 T CB 0.401 69.267 68.868 -0.003 0.000 1.067 335 T HN 0.334 nan 8.240 nan 0.000 0.549 336 T N 5.984 120.277 114.554 -0.434 0.000 2.871 336 T HA 0.184 4.537 4.350 0.005 0.000 0.296 336 T C -2.220 171.783 174.700 -1.160 0.000 0.998 336 T CA -0.478 60.959 62.100 -1.105 0.000 1.162 336 T CB 0.690 68.756 68.868 -1.336 0.000 0.947 336 T HN 0.246 nan 8.240 nan 0.000 0.536 337 P HA 0.150 nan 4.420 nan 0.000 0.225 337 P C 0.171 177.271 177.300 -0.333 0.000 1.813 337 P CA -0.411 62.334 63.100 -0.593 0.000 1.013 337 P CB -0.265 31.149 31.700 -0.477 0.000 1.961 338 W N 1.502 122.713 121.300 -0.149 0.000 2.325 338 W HA -0.171 4.493 4.660 0.006 0.000 0.299 338 W C 1.974 178.525 176.519 0.053 0.000 1.215 338 W CA 0.871 58.193 57.345 -0.037 0.000 1.244 338 W CB -1.404 28.013 29.460 -0.073 0.000 1.140 338 W HN 0.268 nan 8.180 nan 0.000 0.523 339 N N 0.728 119.540 118.700 0.185 0.000 2.348 339 N HA -0.159 4.584 4.740 0.005 0.000 0.185 339 N C 1.681 177.204 175.510 0.021 0.000 1.019 339 N CA 1.382 54.462 53.050 0.051 0.000 0.880 339 N CB -0.476 37.943 38.487 -0.114 0.000 0.965 339 N HN 0.313 nan 8.380 nan 0.000 0.437 340 I N -2.266 118.289 120.570 -0.025 0.000 3.111 340 I HA 0.064 4.237 4.170 0.005 0.000 0.272 340 I C -0.460 175.552 176.117 -0.175 0.000 1.268 340 I CA 0.425 61.636 61.300 -0.148 0.000 1.467 340 I CB -0.056 37.785 38.000 -0.265 0.000 1.087 340 I HN -0.201 nan 8.210 nan 0.000 0.467 341 F N 3.572 123.611 119.950 0.149 0.000 2.421 341 F HA 0.582 5.112 4.527 0.006 0.000 0.337 341 F C -2.055 173.901 175.800 0.260 0.000 1.105 341 F CA -2.712 55.444 58.000 0.260 0.000 1.049 341 F CB 0.704 39.869 39.000 0.276 0.000 1.139 341 F HN -0.127 nan 8.300 nan 0.000 0.479 342 P HA 0.193 nan 4.420 nan 0.000 0.278 342 P C -0.689 176.846 177.300 0.391 0.000 1.258 342 P CA -0.315 62.983 63.100 0.330 0.000 0.811 342 P CB 1.617 33.462 31.700 0.242 0.000 1.063 343 V N 2.179 122.247 119.914 0.257 0.000 2.649 343 V HA 0.191 4.314 4.120 0.005 0.000 0.292 343 V C 0.603 176.805 176.094 0.179 0.000 1.055 343 V CA -0.233 62.205 62.300 0.230 0.000 1.023 343 V CB 0.381 32.294 31.823 0.150 0.000 0.992 343 V HN 0.315 nan 8.190 nan 0.000 0.480 344 I N 3.798 124.468 120.570 0.167 0.000 2.406 344 I HA 0.366 4.539 4.170 0.005 0.000 0.290 344 I C -0.100 176.019 176.117 0.004 0.000 0.999 344 I CA -0.098 61.236 61.300 0.058 0.000 1.124 344 I CB 1.879 39.885 38.000 0.010 0.000 1.289 344 I HN 0.453 nan 8.210 nan 0.000 0.441 345 S N 7.136 122.804 115.700 -0.054 0.000 2.438 345 S HA 0.565 5.039 4.470 0.005 0.000 0.316 345 S C -0.323 174.157 174.600 -0.201 0.000 1.084 345 S CA -0.592 57.507 58.200 -0.169 0.000 1.107 345 S CB 0.840 63.909 63.200 -0.219 0.000 0.981 345 S HN 0.349 nan 8.310 nan 0.000 0.466 346 L N 4.141 125.186 121.223 -0.296 0.000 2.257 346 L HA 0.449 4.792 4.340 0.005 0.000 0.290 346 L C -1.120 175.480 176.870 -0.450 0.000 1.044 346 L CA -0.715 53.939 54.840 -0.310 0.000 0.810 346 L CB 0.321 42.192 42.059 -0.313 0.000 1.193 346 L HN 0.593 nan 8.230 nan 0.000 0.425 347 Y N 4.105 124.138 120.300 -0.445 0.000 2.350 347 Y HA 0.438 4.991 4.550 0.006 0.000 0.340 347 Y C 0.134 175.733 175.900 -0.501 0.000 1.006 347 Y CA -0.328 57.478 58.100 -0.490 0.000 1.166 347 Y CB 1.008 39.223 38.460 -0.407 0.000 1.168 347 Y HN 0.390 nan 8.280 nan 0.000 0.502 348 L N 4.515 125.349 121.223 -0.648 0.000 2.322 348 L HA 0.439 4.782 4.340 0.005 0.000 0.279 348 L C 0.231 176.842 176.870 -0.432 0.000 1.036 348 L CA -0.950 53.519 54.840 -0.617 0.000 0.807 348 L CB 1.473 42.967 42.059 -0.943 0.000 1.226 348 L HN 0.639 nan 8.230 nan 0.000 0.433 349 M N 1.914 121.425 119.600 -0.148 0.000 2.261 349 M HA 0.110 4.593 4.480 0.005 0.000 0.350 349 M C 0.568 176.942 176.300 0.124 0.000 1.343 349 M CA 0.453 55.758 55.300 0.009 0.000 1.003 349 M CB 0.507 33.142 32.600 0.058 0.000 1.848 349 M HN 0.712 nan 8.290 nan 0.000 0.456 350 G N 3.169 112.094 108.800 0.208 0.000 2.543 350 G HA2 0.209 4.172 3.960 0.005 0.000 0.290 350 G HA3 0.209 4.172 3.960 0.005 0.000 0.290 350 G C 0.136 175.195 174.900 0.264 0.000 1.310 350 G CA -0.472 44.839 45.100 0.352 0.000 1.025 350 G HN 0.851 nan 8.290 nan 0.000 0.502 351 E N -1.359 119.000 120.200 0.266 0.000 2.481 351 E HA 0.040 4.393 4.350 0.005 0.000 0.195 351 E C 0.285 176.966 176.600 0.134 0.000 1.047 351 E CA 0.307 56.815 56.400 0.179 0.000 0.867 351 E CB 0.452 30.242 29.700 0.151 0.000 0.858 351 E HN 0.065 nan 8.360 nan 0.000 0.513 352 V N 1.222 121.225 119.914 0.148 0.000 2.769 352 V HA 0.132 4.255 4.120 0.005 0.000 0.312 352 V C 0.256 176.416 176.094 0.109 0.000 1.061 352 V CA -0.827 61.541 62.300 0.114 0.000 0.931 352 V CB 2.007 33.899 31.823 0.114 0.000 1.010 352 V HN -0.047 nan 8.190 nan 0.000 0.433 353 T N 4.371 118.975 114.554 0.083 0.000 2.891 353 T HA 0.014 4.367 4.350 0.005 0.000 0.296 353 T C 0.703 175.450 174.700 0.077 0.000 1.025 353 T CA 0.456 62.599 62.100 0.072 0.000 1.149 353 T CB 0.036 68.937 68.868 0.054 0.000 1.007 353 T HN 0.790 nan 8.240 nan 0.000 0.528 354 Q N -0.275 119.569 119.800 0.073 0.000 2.406 354 Q HA -0.194 4.149 4.340 0.005 0.000 0.236 354 Q C 0.050 176.106 176.000 0.094 0.000 0.799 354 Q CA 1.336 57.180 55.803 0.069 0.000 1.286 354 Q CB -1.215 27.555 28.738 0.054 0.000 1.615 354 Q HN 0.799 nan 8.270 nan 0.000 0.621 355 Q N 0.185 120.058 119.800 0.122 0.000 2.235 355 Q HA 0.640 4.983 4.340 0.005 0.000 0.256 355 Q C 0.185 176.300 176.000 0.192 0.000 0.951 355 Q CA 0.036 55.939 55.803 0.167 0.000 0.890 355 Q CB 1.995 30.849 28.738 0.192 0.000 1.279 355 Q HN 0.297 nan 8.270 nan 0.000 0.444 356 S N 0.660 116.500 115.700 0.233 0.000 2.638 356 S HA 0.814 5.287 4.470 0.005 0.000 0.274 356 S C -1.024 173.740 174.600 0.273 0.000 1.157 356 S CA -0.876 57.444 58.200 0.199 0.000 0.826 356 S CB 1.102 64.382 63.200 0.133 0.000 1.139 356 S HN 0.550 nan 8.310 nan 0.000 0.474 357 F N -0.966 118.982 119.950 -0.003 0.000 2.620 357 F HA 0.901 5.432 4.527 0.005 0.000 0.320 357 F C -0.496 175.089 175.800 -0.359 0.000 1.069 357 F CA -1.326 56.531 58.000 -0.238 0.000 0.953 357 F CB 1.460 40.080 39.000 -0.633 0.000 1.322 357 F HN 0.917 nan 8.300 nan 0.000 0.479 358 R N 2.241 122.497 120.500 -0.407 0.000 2.670 358 R HA 0.804 5.147 4.340 0.005 0.000 0.289 358 R C -1.295 174.724 176.300 -0.468 0.000 0.965 358 R CA -0.881 54.730 56.100 -0.813 0.000 0.899 358 R CB 2.180 31.580 30.300 -1.500 0.000 1.173 358 R HN 0.976 nan 8.270 nan 0.000 0.456 359 I N -0.649 119.598 120.570 -0.538 0.000 2.412 359 I HA 0.506 4.679 4.170 0.005 0.000 0.296 359 I C -0.925 175.048 176.117 -0.240 0.000 0.987 359 I CA -0.662 60.374 61.300 -0.441 0.000 1.180 359 I CB 2.393 39.885 38.000 -0.848 0.000 1.340 359 I HN 0.502 nan 8.210 nan 0.000 0.455 360 T N 7.154 121.721 114.554 0.022 0.000 2.792 360 T HA 0.563 4.916 4.350 0.005 0.000 0.280 360 T C -0.187 174.655 174.700 0.236 0.000 0.990 360 T CA -0.357 61.787 62.100 0.074 0.000 0.960 360 T CB 1.168 70.060 68.868 0.040 0.000 0.939 360 T HN 0.333 nan 8.240 nan 0.000 0.439 361 I N 4.197 124.882 120.570 0.191 0.000 2.377 361 I HA 0.426 4.599 4.170 0.005 0.000 0.293 361 I C 0.190 176.439 176.117 0.219 0.000 0.987 361 I CA -0.823 60.618 61.300 0.235 0.000 1.185 361 I CB 1.222 39.371 38.000 0.249 0.000 1.341 361 I HN 0.456 nan 8.210 nan 0.000 0.455 362 L N 7.180 128.474 121.223 0.119 0.000 2.387 362 L HA 0.383 4.726 4.340 0.005 0.000 0.266 362 L C -1.099 175.674 176.870 -0.162 0.000 1.059 362 L CA -1.526 53.332 54.840 0.030 0.000 0.801 362 L CB 1.146 43.155 42.059 -0.084 0.000 1.223 362 L HN 0.311 nan 8.230 nan 0.000 0.456 363 P HA -0.156 nan 4.420 nan 0.000 0.222 363 P C 0.915 177.878 177.300 -0.563 0.000 1.147 363 P CA 1.098 63.657 63.100 -0.901 0.000 0.790 363 P CB 0.316 31.825 31.700 -0.319 0.000 0.780 364 Q N -0.206 119.249 119.800 -0.575 0.000 2.297 364 Q HA -0.160 4.183 4.340 0.005 0.000 0.208 364 Q C 2.353 178.187 176.000 -0.277 0.000 0.981 364 Q CA 1.535 56.938 55.803 -0.667 0.000 0.876 364 Q CB -0.523 27.723 28.738 -0.819 0.000 0.921 364 Q HN 0.475 nan 8.270 nan 0.000 0.446 365 Q N -1.447 118.228 119.800 -0.210 0.000 2.134 365 Q HA -0.067 4.276 4.340 0.005 0.000 0.195 365 Q C 1.340 177.363 176.000 0.038 0.000 0.958 365 Q CA 1.076 56.854 55.803 -0.041 0.000 0.840 365 Q CB 0.088 28.847 28.738 0.036 0.000 0.918 365 Q HN 0.670 nan 8.270 nan 0.000 0.467 366 Y N -1.102 119.226 120.300 0.047 0.000 2.482 366 Y HA 0.340 4.893 4.550 0.005 0.000 0.270 366 Y C 0.211 176.148 175.900 0.063 0.000 1.152 366 Y CA -0.180 57.937 58.100 0.028 0.000 1.292 366 Y CB 0.014 38.485 38.460 0.018 0.000 1.070 366 Y HN -0.162 nan 8.280 nan 0.000 0.528 367 L N 3.458 124.666 121.223 -0.024 0.000 2.287 367 L HA 0.403 4.747 4.340 0.005 0.000 0.280 367 L C 0.134 177.152 176.870 0.247 0.000 1.055 367 L CA -0.461 54.437 54.840 0.096 0.000 0.863 367 L CB 0.764 42.694 42.059 -0.215 0.000 1.245 367 L HN 0.123 nan 8.230 nan 0.000 0.432 368 R N 5.702 126.365 120.500 0.271 0.000 2.298 368 R HA 0.308 4.651 4.340 0.005 0.000 0.310 368 R C -2.307 174.178 176.300 0.308 0.000 1.068 368 R CA -1.377 54.871 56.100 0.246 0.000 0.957 368 R CB 0.924 31.316 30.300 0.152 0.000 1.003 368 R HN 0.214 nan 8.270 nan 0.000 0.454 369 P HA 0.012 nan 4.420 nan 0.000 0.271 369 P C -0.930 176.355 177.300 -0.025 0.000 1.216 369 P CA -0.132 62.988 63.100 0.034 0.000 0.776 369 P CB 1.162 32.889 31.700 0.045 0.000 0.881 370 V N 3.545 123.391 119.914 -0.112 0.000 2.326 370 V HA 0.185 4.308 4.120 0.005 0.000 0.281 370 V C 0.284 176.324 176.094 -0.090 0.000 1.015 370 V CA -0.519 61.742 62.300 -0.064 0.000 0.823 370 V CB 0.898 32.699 31.823 -0.038 0.000 1.009 370 V HN 0.424 nan 8.190 nan 0.000 0.436 371 E N 3.388 123.550 120.200 -0.063 0.000 2.316 371 E HA 0.502 4.855 4.350 0.005 0.000 0.275 371 E C -0.468 176.100 176.600 -0.052 0.000 1.029 371 E CA 0.130 56.494 56.400 -0.060 0.000 0.871 371 E CB 0.732 30.406 29.700 -0.043 0.000 1.022 371 E HN 0.638 nan 8.360 nan 0.000 0.418 372 D N 2.428 122.797 120.400 -0.052 0.000 2.688 372 D HA 0.060 4.703 4.640 0.005 0.000 0.210 372 D C 0.379 176.655 176.300 -0.039 0.000 1.333 372 D CA -0.414 53.559 54.000 -0.044 0.000 0.920 372 D CB 1.202 41.975 40.800 -0.045 0.000 1.554 372 D HN 0.178 nan 8.370 nan 0.000 0.579 373 V N 3.151 123.046 119.914 -0.032 0.000 2.380 373 V HA -0.237 3.886 4.120 0.005 0.000 0.251 373 V C 2.556 178.635 176.094 -0.025 0.000 1.063 373 V CA 2.466 64.750 62.300 -0.026 0.000 1.055 373 V CB -0.775 31.035 31.823 -0.022 0.000 0.657 373 V HN 0.699 nan 8.190 nan 0.000 0.455 374 A N 0.551 123.356 122.820 -0.026 0.000 2.019 374 A HA -0.177 4.147 4.320 0.005 0.000 0.219 374 A C 2.247 179.815 177.584 -0.027 0.000 1.164 374 A CA 2.149 54.172 52.037 -0.024 0.000 0.644 374 A CB -0.682 18.304 19.000 -0.023 0.000 0.805 374 A HN 0.660 nan 8.150 nan 0.000 0.449 375 T N -2.508 112.025 114.554 -0.035 0.000 3.145 375 T HA 0.137 4.490 4.350 0.005 0.000 0.255 375 T C 1.252 175.928 174.700 -0.040 0.000 1.039 375 T CA 0.743 62.818 62.100 -0.041 0.000 0.928 375 T CB -0.307 68.527 68.868 -0.056 0.000 1.029 375 T HN 0.516 nan 8.240 nan 0.000 0.554 376 S N 1.333 117.014 115.700 -0.031 0.000 2.607 376 S HA -0.114 4.360 4.470 0.005 0.000 0.224 376 S C 1.941 176.532 174.600 -0.015 0.000 0.969 376 S CA 0.223 58.407 58.200 -0.027 0.000 0.927 376 S CB -0.495 62.691 63.200 -0.024 0.000 0.772 376 S HN 0.808 nan 8.310 nan 0.000 0.533 377 Q N 0.463 120.256 119.800 -0.012 0.000 2.291 377 Q HA 0.008 4.352 4.340 0.005 0.000 0.205 377 Q C -0.425 175.578 176.000 0.006 0.000 0.970 377 Q CA 1.021 56.823 55.803 -0.002 0.000 0.876 377 Q CB -0.224 28.513 28.738 -0.002 0.000 0.935 377 Q HN 0.418 nan 8.270 nan 0.000 0.455 378 D N 0.616 121.013 120.400 -0.005 0.000 2.340 378 D HA 0.303 4.946 4.640 0.005 0.000 0.243 378 D C -1.288 175.004 176.300 -0.013 0.000 0.988 378 D CA -0.642 53.361 54.000 0.006 0.000 0.959 378 D CB 1.450 42.239 40.800 -0.019 0.000 1.226 378 D HN 0.023 nan 8.370 nan 0.000 0.509 379 D N 0.488 120.900 120.400 0.019 0.000 2.274 379 D HA 0.302 4.946 4.640 0.005 0.000 0.239 379 D C -0.502 175.680 176.300 -0.197 0.000 1.104 379 D CA -0.071 53.876 54.000 -0.089 0.000 0.840 379 D CB 0.876 41.702 40.800 0.044 0.000 1.100 379 D HN 0.163 nan 8.370 nan 0.000 0.477 380 c N 2.820 121.165 118.600 -0.423 0.000 2.456 380 c HA 0.589 5.162 4.570 0.005 0.000 0.325 380 c C -0.670 173.087 174.090 -0.556 0.000 1.217 380 c CA -0.747 55.372 56.329 -0.351 0.000 1.687 380 c CB -0.009 42.390 42.510 -0.185 0.000 2.270 380 c HN 0.518 nan 8.230 nan 0.000 0.499 381 Y N 0.409 120.718 120.300 0.015 0.000 2.545 381 Y HA 0.524 5.077 4.550 0.005 0.000 0.348 381 Y C 0.195 176.174 175.900 0.132 0.000 1.002 381 Y CA -0.876 57.273 58.100 0.082 0.000 1.039 381 Y CB 1.216 39.745 38.460 0.114 0.000 1.271 381 Y HN 0.424 nan 8.280 nan 0.000 0.467 382 K N 1.601 122.180 120.400 0.299 0.000 2.138 382 K HA 0.313 4.636 4.320 0.005 0.000 0.263 382 K C -1.252 175.513 176.600 0.276 0.000 0.965 382 K CA -0.920 55.517 56.287 0.249 0.000 0.868 382 K CB 1.338 33.921 32.500 0.137 0.000 1.083 382 K HN 0.574 nan 8.250 nan 0.000 0.443 383 F N 2.277 122.172 119.950 -0.091 0.000 2.494 383 F HA 0.103 4.633 4.527 0.006 0.000 0.369 383 F C 0.487 176.279 175.800 -0.014 0.000 1.098 383 F CA -0.518 57.356 58.000 -0.209 0.000 1.154 383 F CB 0.327 38.833 39.000 -0.824 0.000 1.103 383 F HN 0.582 nan 8.300 nan 0.000 0.549 384 A N 7.975 130.687 122.820 -0.179 0.000 2.640 384 A HA 0.401 4.724 4.320 0.005 0.000 0.282 384 A C 0.077 177.481 177.584 -0.300 0.000 1.357 384 A CA -0.205 51.744 52.037 -0.147 0.000 0.946 384 A CB -1.148 17.862 19.000 0.016 0.000 1.065 384 A HN 0.617 nan 8.150 nan 0.000 0.541 385 I N 1.026 121.172 120.570 -0.706 0.000 2.436 385 I HA 0.411 4.584 4.170 0.005 0.000 0.289 385 I C -0.074 175.965 176.117 -0.129 0.000 1.010 385 I CA -0.364 60.645 61.300 -0.484 0.000 1.098 385 I CB 2.292 39.897 38.000 -0.659 0.000 1.266 385 I HN 0.294 nan 8.210 nan 0.000 0.434 386 S N 4.226 119.921 115.700 -0.008 0.000 2.651 386 S HA 0.490 4.963 4.470 0.005 0.000 0.279 386 S C -0.987 173.370 174.600 -0.405 0.000 1.148 386 S CA -0.914 57.177 58.200 -0.182 0.000 0.837 386 S CB 2.076 65.187 63.200 -0.148 0.000 1.138 386 S HN 0.646 nan 8.310 nan 0.000 0.478 387 Q N 0.461 119.797 119.800 -0.774 0.000 2.259 387 Q HA 0.608 4.951 4.340 0.005 0.000 0.246 387 Q C -0.758 175.080 176.000 -0.269 0.000 0.920 387 Q CA -0.326 55.102 55.803 -0.624 0.000 0.895 387 Q CB 1.217 29.510 28.738 -0.741 0.000 1.220 387 Q HN 0.774 nan 8.270 nan 0.000 0.439 388 S N 0.804 116.409 115.700 -0.159 0.000 2.548 388 S HA 0.387 4.861 4.470 0.005 0.000 0.286 388 S C -0.140 174.397 174.600 -0.104 0.000 1.098 388 S CA -0.241 57.886 58.200 -0.121 0.000 0.930 388 S CB 1.572 64.704 63.200 -0.113 0.000 1.070 388 S HN 0.713 nan 8.310 nan 0.000 0.480 389 S N 1.065 116.701 115.700 -0.107 0.000 2.554 389 S HA 0.126 4.600 4.470 0.005 0.000 0.226 389 S C 0.827 175.309 174.600 -0.198 0.000 0.980 389 S CA 0.409 58.542 58.200 -0.112 0.000 0.939 389 S CB -0.208 62.957 63.200 -0.058 0.000 0.832 389 S HN 0.874 nan 8.310 nan 0.000 0.486 390 T N -1.947 112.485 114.554 -0.204 0.000 3.200 390 T HA 0.620 4.973 4.350 0.005 0.000 0.284 390 T C 0.920 175.451 174.700 -0.281 0.000 1.009 390 T CA 0.092 62.053 62.100 -0.232 0.000 0.907 390 T CB 0.076 68.847 68.868 -0.162 0.000 1.120 390 T HN 1.207 nan 8.240 nan 0.000 0.534 391 G N 1.077 109.695 108.800 -0.304 0.000 2.610 391 G HA2 -0.024 3.939 3.960 0.005 0.000 0.304 391 G HA3 -0.024 3.939 3.960 0.005 0.000 0.304 391 G C -0.497 174.311 174.900 -0.154 0.000 1.309 391 G CA -0.638 44.307 45.100 -0.258 0.000 0.906 391 G HN 0.449 nan 8.290 nan 0.000 0.521 392 T N 0.109 114.604 114.554 -0.099 0.000 2.884 392 T HA 0.507 4.860 4.350 0.005 0.000 0.298 392 T C 0.290 174.940 174.700 -0.084 0.000 0.998 392 T CA 0.138 62.204 62.100 -0.055 0.000 1.124 392 T CB 1.355 70.219 68.868 -0.007 0.000 0.931 392 T HN 1.144 nan 8.240 nan 0.000 0.531 393 V N 4.938 124.814 119.914 -0.064 0.000 2.409 393 V HA 0.307 4.431 4.120 0.005 0.000 0.290 393 V C 0.016 176.103 176.094 -0.011 0.000 1.017 393 V CA -0.723 61.544 62.300 -0.055 0.000 0.841 393 V CB 1.369 33.152 31.823 -0.068 0.000 1.003 393 V HN 0.906 nan 8.190 nan 0.000 0.426 394 M N 4.626 124.236 119.600 0.016 0.000 2.775 394 M HA 0.342 4.826 4.480 0.005 0.000 0.313 394 M C 1.029 177.376 176.300 0.079 0.000 1.429 394 M CA 0.235 55.564 55.300 0.048 0.000 1.494 394 M CB 0.274 32.913 32.600 0.064 0.000 1.274 394 M HN 0.808 nan 8.290 nan 0.000 0.491 395 G N 0.958 109.796 108.800 0.065 0.000 2.509 395 G HA2 0.481 4.444 3.960 0.005 0.000 0.269 395 G HA3 0.481 4.444 3.960 0.005 0.000 0.269 395 G C 0.882 175.842 174.900 0.100 0.000 1.416 395 G CA 0.004 45.148 45.100 0.073 0.000 1.052 395 G HN 0.695 nan 8.290 nan 0.000 0.542 396 A N -1.098 121.785 122.820 0.104 0.000 1.940 396 A HA -0.038 4.286 4.320 0.005 0.000 0.219 396 A C 2.579 180.245 177.584 0.136 0.000 1.176 396 A CA 2.933 55.044 52.037 0.123 0.000 0.631 396 A CB -0.988 18.140 19.000 0.213 0.000 0.814 396 A HN 1.327 nan 8.150 nan 0.000 0.446 397 V N -2.405 117.589 119.914 0.133 0.000 2.594 397 V HA -0.161 3.962 4.120 0.005 0.000 0.253 397 V C 2.011 178.194 176.094 0.149 0.000 1.069 397 V CA 1.647 64.025 62.300 0.131 0.000 1.082 397 V CB -0.816 31.076 31.823 0.116 0.000 0.680 397 V HN 0.388 nan 8.190 nan 0.000 0.469 398 I N -0.096 120.573 120.570 0.165 0.000 2.400 398 I HA 0.003 4.176 4.170 0.005 0.000 0.248 398 I C 2.605 178.934 176.117 0.354 0.000 1.109 398 I CA 1.616 63.053 61.300 0.228 0.000 1.425 398 I CB -0.912 37.183 38.000 0.158 0.000 1.094 398 I HN 0.311 nan 8.210 nan 0.000 0.425 399 M N 0.628 120.391 119.600 0.271 0.000 2.296 399 M HA -0.129 4.354 4.480 0.005 0.000 0.265 399 M C 0.691 177.128 176.300 0.228 0.000 1.064 399 M CA 0.714 56.190 55.300 0.294 0.000 1.109 399 M CB -0.493 32.194 32.600 0.145 0.000 1.396 399 M HN 0.251 nan 8.290 nan 0.000 0.430 400 E N 0.647 120.918 120.200 0.118 0.000 2.414 400 E HA 0.213 4.566 4.350 0.005 0.000 0.263 400 E C 1.000 177.555 176.600 -0.075 0.000 1.000 400 E CA 0.292 56.707 56.400 0.025 0.000 0.914 400 E CB 0.163 29.896 29.700 0.055 0.000 0.948 400 E HN 0.407 nan 8.360 nan 0.000 0.444 401 G N 2.392 111.138 108.800 -0.090 0.000 2.212 401 G HA2 -0.315 3.648 3.960 0.005 0.000 0.266 401 G HA3 -0.315 3.648 3.960 0.005 0.000 0.266 401 G C -0.147 174.562 174.900 -0.319 0.000 0.978 401 G CA 0.356 45.338 45.100 -0.197 0.000 0.632 401 G HN 0.508 nan 8.290 nan 0.000 0.537 402 F N -0.843 119.183 119.950 0.127 0.000 2.470 402 F HA 0.650 5.180 4.527 0.005 0.000 0.329 402 F C 0.220 176.087 175.800 0.113 0.000 1.072 402 F CA -1.500 56.584 58.000 0.139 0.000 0.989 402 F CB 1.182 40.301 39.000 0.197 0.000 1.193 402 F HN 0.022 nan 8.300 nan 0.000 0.481 403 Y N 2.617 123.007 120.300 0.150 0.000 2.367 403 Y HA 0.574 5.127 4.550 0.005 0.000 0.342 403 Y C -0.943 174.834 175.900 -0.205 0.000 0.979 403 Y CA -1.068 57.016 58.100 -0.027 0.000 1.161 403 Y CB 0.681 39.112 38.460 -0.047 0.000 1.155 403 Y HN 0.281 nan 8.280 nan 0.000 0.503 404 V N 7.490 127.029 119.914 -0.626 0.000 2.409 404 V HA 0.357 4.480 4.120 0.005 0.000 0.291 404 V C -0.660 174.857 176.094 -0.963 0.000 1.020 404 V CA -1.004 60.771 62.300 -0.874 0.000 0.848 404 V CB 1.336 32.702 31.823 -0.762 0.000 0.990 404 V HN 0.534 nan 8.190 nan 0.000 0.430 405 V N 5.562 124.878 119.914 -0.997 0.000 2.370 405 V HA 0.414 4.537 4.120 0.005 0.000 0.279 405 V C -0.371 175.227 176.094 -0.826 0.000 1.029 405 V CA -0.290 61.563 62.300 -0.745 0.000 0.870 405 V CB 1.121 32.658 31.823 -0.476 0.000 0.984 405 V HN 0.717 nan 8.190 nan 0.000 0.451 406 F N 2.849 122.290 119.950 -0.848 0.000 2.425 406 F HA 0.274 4.804 4.527 0.006 0.000 0.354 406 F C 0.794 176.234 175.800 -0.601 0.000 1.162 406 F CA -0.455 56.964 58.000 -0.968 0.000 1.250 406 F CB 0.429 38.289 39.000 -1.900 0.000 1.579 406 F HN 0.440 nan 8.300 nan 0.000 0.589 407 D N 2.708 122.988 120.400 -0.201 0.000 2.508 407 D HA 0.096 4.739 4.640 0.005 0.000 0.224 407 D C 1.425 177.753 176.300 0.047 0.000 1.171 407 D CA 0.128 54.093 54.000 -0.059 0.000 1.006 407 D CB 0.262 41.037 40.800 -0.041 0.000 1.073 407 D HN 0.419 nan 8.370 nan 0.000 0.513 408 R N 1.664 122.228 120.500 0.107 0.000 2.096 408 R HA -0.095 4.248 4.340 0.005 0.000 0.235 408 R C 2.139 178.559 176.300 0.199 0.000 1.127 408 R CA 1.374 57.631 56.100 0.262 0.000 0.968 408 R CB -0.080 30.422 30.300 0.337 0.000 0.861 408 R HN 0.375 nan 8.270 nan 0.000 0.440 409 A N 1.210 124.116 122.820 0.144 0.000 1.948 409 A HA -0.180 4.143 4.320 0.005 0.000 0.220 409 A C 1.722 179.341 177.584 0.058 0.000 1.177 409 A CA 1.441 53.539 52.037 0.101 0.000 0.636 409 A CB -0.227 18.822 19.000 0.082 0.000 0.815 409 A HN 0.247 nan 8.150 nan 0.000 0.449 410 R N -1.394 119.123 120.500 0.028 0.000 2.546 410 R HA 0.198 4.541 4.340 0.005 0.000 0.320 410 R C -0.503 175.805 176.300 0.014 0.000 1.021 410 R CA -0.113 55.980 56.100 -0.012 0.000 1.088 410 R CB 0.217 30.460 30.300 -0.095 0.000 1.278 410 R HN 0.415 nan 8.270 nan 0.000 0.557 411 K N 1.826 122.271 120.400 0.074 0.000 3.278 411 K HA -0.243 4.080 4.320 0.005 0.000 0.270 411 K C -0.603 176.066 176.600 0.115 0.000 0.955 411 K CA 1.018 57.374 56.287 0.115 0.000 0.723 411 K CB -1.214 31.332 32.500 0.077 0.000 1.382 411 K HN 0.477 nan 8.250 nan 0.000 0.461 412 R N -0.654 119.908 120.500 0.103 0.000 2.739 412 R HA 0.665 5.008 4.340 0.005 0.000 0.271 412 R C -1.029 175.331 176.300 0.100 0.000 1.010 412 R CA -1.102 55.072 56.100 0.123 0.000 0.897 412 R CB 1.347 31.688 30.300 0.069 0.000 1.236 412 R HN 0.059 nan 8.270 nan 0.000 0.466 413 I N 1.296 121.931 120.570 0.107 0.000 2.406 413 I HA 0.416 4.590 4.170 0.005 0.000 0.290 413 I C 0.165 176.211 176.117 -0.118 0.000 0.999 413 I CA -0.859 60.334 61.300 -0.179 0.000 1.124 413 I CB 2.243 40.033 38.000 -0.349 0.000 1.289 413 I HN 0.868 nan 8.210 nan 0.000 0.441 414 G N 5.451 113.982 108.800 -0.449 0.000 2.367 414 G HA2 0.680 4.643 3.960 0.005 0.000 0.314 414 G HA3 0.680 4.643 3.960 0.005 0.000 0.314 414 G C -1.245 173.174 174.900 -0.803 0.000 1.130 414 G CA -0.192 44.393 45.100 -0.857 0.000 0.864 414 G HN 0.329 nan 8.290 nan 0.000 0.486 415 F N 0.660 120.284 119.950 -0.543 0.000 2.529 415 F HA 0.724 5.254 4.527 0.006 0.000 0.320 415 F C 0.446 176.080 175.800 -0.276 0.000 1.118 415 F CA -0.452 57.338 58.000 -0.350 0.000 0.915 415 F CB 2.668 41.522 39.000 -0.243 0.000 1.161 415 F HN 0.719 nan 8.300 nan 0.000 0.445 416 A N 1.594 124.437 122.820 0.039 0.000 2.566 416 A HA 0.790 5.113 4.320 0.005 0.000 0.292 416 A C -1.483 176.313 177.584 0.352 0.000 1.112 416 A CA -0.839 51.274 52.037 0.127 0.000 0.707 416 A CB 1.154 20.096 19.000 -0.097 0.000 1.302 416 A HN 0.428 nan 8.150 nan 0.000 0.409 417 V N 2.251 122.348 119.914 0.307 0.000 2.529 417 V HA 0.372 4.496 4.120 0.005 0.000 0.292 417 V C 1.134 177.330 176.094 0.170 0.000 1.028 417 V CA 0.632 63.057 62.300 0.210 0.000 1.074 417 V CB 0.703 32.505 31.823 -0.036 0.000 0.958 417 V HN 1.069 nan 8.190 nan 0.000 0.481 418 S N 4.718 120.513 115.700 0.158 0.000 2.693 418 S HA 0.571 5.044 4.470 0.005 0.000 0.276 418 S C 1.378 176.067 174.600 0.149 0.000 1.192 418 S CA -0.049 58.254 58.200 0.171 0.000 0.994 418 S CB 1.709 65.019 63.200 0.182 0.000 1.012 418 S HN 1.012 nan 8.310 nan 0.000 0.550 419 A N 0.373 123.249 122.820 0.095 0.000 1.978 419 A HA -0.086 4.237 4.320 0.005 0.000 0.220 419 A C 1.955 179.599 177.584 0.099 0.000 1.170 419 A CA 1.565 53.648 52.037 0.077 0.000 0.636 419 A CB -1.649 17.359 19.000 0.013 0.000 0.810 419 A HN 1.547 nan 8.150 nan 0.000 0.448 420 c N -0.250 118.399 118.600 0.082 0.000 2.404 420 c HA 0.439 5.013 4.570 0.005 0.000 0.325 420 c C 0.816 174.908 174.090 0.003 0.000 1.363 420 c CA -0.648 55.700 56.329 0.031 0.000 1.775 420 c CB -2.312 40.212 42.510 0.023 0.000 2.254 420 c HN 0.638 nan 8.230 nan 0.000 0.568 421 H N 0.504 119.551 119.070 -0.039 0.000 2.771 421 H HA 0.396 4.955 4.556 0.005 0.000 0.364 421 H C 0.034 175.365 175.328 0.004 0.000 1.133 421 H CA 0.593 56.583 56.048 -0.097 0.000 1.423 421 H CB 1.049 30.732 29.762 -0.132 0.000 1.425 421 H HN 0.467 nan 8.280 nan 0.000 0.606 422 V N 2.667 122.516 119.914 -0.109 0.000 2.607 422 V HA 0.450 4.573 4.120 0.005 0.000 0.289 422 V C -0.343 175.735 176.094 -0.026 0.000 1.053 422 V CA -0.341 61.872 62.300 -0.146 0.000 0.996 422 V CB 0.895 32.599 31.823 -0.198 0.000 0.995 422 V HN 1.242 nan 8.190 nan 0.000 0.476 423 H N 2.275 121.177 119.070 -0.279 0.000 3.024 423 H HA 0.586 5.145 4.556 0.005 0.000 0.324 423 H C -1.624 173.580 175.328 -0.206 0.000 1.347 423 H CA -0.263 55.675 56.048 -0.183 0.000 1.182 423 H CB 1.463 31.148 29.762 -0.129 0.000 1.889 423 H HN 0.795 nan 8.280 nan 0.000 0.528 424 D N -0.132 120.161 120.400 -0.178 0.000 2.726 424 D HA 0.096 4.739 4.640 0.005 0.000 0.241 424 D C 1.166 177.413 176.300 -0.088 0.000 1.150 424 D CA -0.386 53.491 54.000 -0.204 0.000 1.089 424 D CB 0.483 41.199 40.800 -0.140 0.000 1.260 424 D HN 0.576 nan 8.370 nan 0.000 0.637 425 E N -0.497 119.591 120.200 -0.187 0.000 2.481 425 E HA -0.023 4.330 4.350 0.005 0.000 0.195 425 E C 0.807 177.139 176.600 -0.447 0.000 1.047 425 E CA 0.571 56.774 56.400 -0.328 0.000 0.867 425 E CB -0.344 29.067 29.700 -0.482 0.000 0.858 425 E HN 0.507 nan 8.360 nan 0.000 0.513 426 F N 0.793 120.762 119.950 0.032 0.000 2.514 426 F HA 0.346 4.876 4.527 0.005 0.000 0.281 426 F C 1.442 177.271 175.800 0.048 0.000 1.060 426 F CA -0.106 57.918 58.000 0.040 0.000 1.397 426 F CB 0.480 39.505 39.000 0.041 0.000 1.129 426 F HN -0.220 nan 8.300 nan 0.000 0.620 427 R N -0.936 119.696 120.500 0.220 0.000 2.836 427 R HA 0.621 4.965 4.340 0.005 0.000 0.269 427 R C -1.087 175.295 176.300 0.138 0.000 1.010 427 R CA -0.693 55.504 56.100 0.161 0.000 0.930 427 R CB 2.114 32.503 30.300 0.148 0.000 1.218 427 R HN -0.174 nan 8.270 nan 0.000 0.473 428 T N -0.359 114.276 114.554 0.135 0.000 2.923 428 T HA 0.577 4.930 4.350 0.005 0.000 0.311 428 T C -1.042 173.740 174.700 0.137 0.000 1.183 428 T CA -0.421 61.783 62.100 0.173 0.000 1.020 428 T CB 1.521 70.506 68.868 0.196 0.000 1.165 428 T HN 0.699 nan 8.240 nan 0.000 0.482 429 A N 2.046 124.949 122.820 0.137 0.000 2.507 429 A HA 0.674 4.997 4.320 0.005 0.000 0.235 429 A C 0.517 178.186 177.584 0.141 0.000 1.070 429 A CA 0.348 52.444 52.037 0.099 0.000 0.768 429 A CB -0.468 18.448 19.000 -0.139 0.000 1.011 429 A HN 1.573 nan 8.150 nan 0.000 0.502 430 A N 0.761 123.738 122.820 0.262 0.000 2.594 430 A HA 0.650 4.973 4.320 0.005 0.000 0.295 430 A C -1.206 176.526 177.584 0.246 0.000 1.071 430 A CA -0.411 51.746 52.037 0.200 0.000 0.685 430 A CB 1.486 20.547 19.000 0.101 0.000 1.285 430 A HN 1.418 nan 8.150 nan 0.000 0.405 431 V N 1.613 121.621 119.914 0.156 0.000 2.482 431 V HA 0.562 4.685 4.120 0.005 0.000 0.295 431 V C -0.574 175.486 176.094 -0.057 0.000 1.026 431 V CA -0.259 62.064 62.300 0.039 0.000 0.856 431 V CB 1.263 33.149 31.823 0.104 0.000 1.001 431 V HN 0.943 nan 8.190 nan 0.000 0.424 432 E N 2.455 122.532 120.200 -0.204 0.000 2.314 432 E HA 0.824 5.177 4.350 0.005 0.000 0.272 432 E C -0.056 176.229 176.600 -0.525 0.000 0.884 432 E CA -0.591 55.661 56.400 -0.245 0.000 0.753 432 E CB 2.894 32.588 29.700 -0.009 0.000 1.213 432 E HN 0.867 nan 8.360 nan 0.000 0.432 433 G N 1.650 109.939 108.800 -0.852 0.000 2.554 433 G HA2 0.497 4.460 3.960 0.005 0.000 0.306 433 G HA3 0.497 4.460 3.960 0.005 0.000 0.306 433 G C -2.897 171.691 174.900 -0.521 0.000 1.320 433 G CA -0.754 43.727 45.100 -1.032 0.000 0.800 433 G HN 0.366 nan 8.290 nan 0.000 0.481 434 P HA 0.716 nan 4.420 nan 0.000 0.281 434 P C -1.504 175.548 177.300 -0.413 0.000 1.264 434 P CA -0.453 62.518 63.100 -0.215 0.000 0.824 434 P CB 1.262 33.062 31.700 0.167 0.000 1.092 435 F N -0.818 119.150 119.950 0.029 0.000 2.546 435 F HA 0.463 4.993 4.527 0.005 0.000 0.320 435 F C 0.005 175.841 175.800 0.060 0.000 1.076 435 F CA -0.844 57.193 58.000 0.063 0.000 0.928 435 F CB 2.193 41.276 39.000 0.137 0.000 1.189 435 F HN -0.070 nan 8.300 nan 0.000 0.465 436 V N 1.333 121.381 119.914 0.224 0.000 2.604 436 V HA 0.622 4.745 4.120 0.005 0.000 0.305 436 V C -0.439 175.711 176.094 0.092 0.000 1.043 436 V CA -0.583 61.794 62.300 0.129 0.000 0.888 436 V CB 2.136 34.012 31.823 0.088 0.000 0.995 436 V HN 0.813 nan 8.190 nan 0.000 0.429 437 T N 2.675 117.264 114.554 0.059 0.000 2.887 437 T HA 0.630 4.983 4.350 0.005 0.000 0.288 437 T C 0.644 175.359 174.700 0.024 0.000 1.021 437 T CA 0.282 62.396 62.100 0.024 0.000 1.000 437 T CB 1.655 70.520 68.868 -0.006 0.000 1.034 437 T HN 0.718 nan 8.240 nan 0.000 0.467 438 L N 2.086 123.318 121.223 0.015 0.000 2.341 438 L HA 0.395 4.738 4.340 0.005 0.000 0.214 438 L C 1.232 178.107 176.870 0.008 0.000 1.115 438 L CA 0.913 55.761 54.840 0.014 0.000 0.820 438 L CB -0.965 41.100 42.059 0.011 0.000 0.944 438 L HN 0.878 nan 8.230 nan 0.000 0.452 439 D N -0.160 120.242 120.400 0.002 0.000 2.451 439 D HA 0.062 4.705 4.640 0.005 0.000 0.254 439 D C 0.865 177.168 176.300 0.004 0.000 1.204 439 D CA 0.003 54.002 54.000 -0.002 0.000 0.896 439 D CB 1.358 42.153 40.800 -0.010 0.000 1.136 439 D HN 0.372 nan 8.370 nan 0.000 0.499 440 M N 2.553 122.155 119.600 0.003 0.000 2.618 440 M HA 0.021 4.504 4.480 0.005 0.000 0.240 440 M C 0.686 176.990 176.300 0.006 0.000 1.123 440 M CA 0.255 55.559 55.300 0.007 0.000 1.060 440 M CB -0.153 32.450 32.600 0.005 0.000 1.535 440 M HN 0.377 nan 8.290 nan 0.000 0.507 441 E N 1.225 121.426 120.200 0.002 0.000 2.384 441 E HA -0.045 4.309 4.350 0.005 0.000 0.266 441 E C -0.621 175.985 176.600 0.010 0.000 1.012 441 E CA -0.155 56.244 56.400 -0.001 0.000 0.901 441 E CB 0.539 30.234 29.700 -0.009 0.000 0.967 441 E HN 0.157 nan 8.360 nan 0.000 0.435 442 D N 2.935 123.340 120.400 0.009 0.000 2.348 442 D HA 0.005 4.648 4.640 0.005 0.000 0.253 442 D C -0.091 176.227 176.300 0.029 0.000 1.161 442 D CA -0.344 53.669 54.000 0.022 0.000 0.876 442 D CB 0.740 41.550 40.800 0.016 0.000 1.160 442 D HN 0.325 nan 8.370 nan 0.000 0.459 443 c N 3.474 122.105 118.600 0.052 0.000 2.696 443 c HA 0.375 4.948 4.570 0.005 0.000 0.264 443 c C 1.403 175.559 174.090 0.109 0.000 1.288 443 c CA -0.002 56.371 56.329 0.073 0.000 1.717 443 c CB -0.958 41.605 42.510 0.088 0.000 1.893 443 c HN 0.736 nan 8.230 nan 0.000 0.577 444 G N -1.119 107.742 108.800 0.102 0.000 2.441 444 G HA2 0.187 4.150 3.960 0.005 0.000 0.243 444 G HA3 0.187 4.150 3.960 0.005 0.000 0.243 444 G C 0.159 175.150 174.900 0.152 0.000 1.281 444 G CA 0.028 45.210 45.100 0.137 0.000 0.854 444 G HN 0.465 nan 8.290 nan 0.000 0.560 445 Y N 2.182 122.539 120.300 0.094 0.000 2.286 445 Y HA 0.063 4.616 4.550 0.005 0.000 0.293 445 Y C 1.275 177.224 175.900 0.083 0.000 1.124 445 Y CA 0.651 58.813 58.100 0.103 0.000 1.178 445 Y CB 0.302 38.866 38.460 0.174 0.000 1.010 445 Y HN 0.410 nan 8.280 nan 0.000 0.536 446 N N 0.674 119.455 118.700 0.137 0.000 2.508 446 N HA 0.512 5.256 4.740 0.005 0.000 0.285 446 N C -0.186 175.313 175.510 -0.018 0.000 1.144 446 N CA 0.958 54.027 53.050 0.031 0.000 0.978 446 N CB 1.500 40.049 38.487 0.103 0.000 1.180 446 N HN 0.242 nan 8.380 nan 0.000 0.484 447 I N 0.000 120.543 120.570 -0.046 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