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 3eq6_1_A DATA FIRST_RESID 37 DATA SEQUENCE HQEVPAKFNF ASDVLDHWAD MEKAGKRPPS PALWWVNGKG KELMWNFREL DATA SEQUENCE SENSQQAANV LSGACGLQRG DRVAVVLPRV PEWWLVILGC IRAGLIFMPG DATA SEQUENCE TIQMKSTDIL YRLQMSKAKA IVAGDEVIQE VDTVASECPS LRIKLLVSEK DATA SEQUENCE SCDGWLNFKK LLNEASTTHH CVETGSQEAS AIYFTSGTSG LPKMAEHSYS DATA SEQUENCE SLGLKAKMDA GWTGLQASDI MWTISDTGWI LNILCSLMEP WALGACTFVH DATA SEQUENCE LLPKFDPLVI LKTLSSYPIK SMMGAPIVYR MLLQQDLSSY KFPHLQNCVT DATA SEQUENCE VGESLLPETL ENWRAQTGLD IRESYGQTET GLTCMVSKTM KIKPGYMGTA DATA SEQUENCE ASCYDVQIID DKGNVLPPGT EGDIGIRVKP IRPIGIFSGY VDNPDKTAAN DATA SEQUENCE IRGDFWLLGD RGIKDEDGYF QFMGRADDII NSSGYRIGPS EVENALMEHP DATA SEQUENCE AVVETAVISS PDPVRGEVVK AFVVLASQFL SHDPEQLTKE LQQHVKSVTA DATA SEQUENCE PYKYPRKIEF VLNLPKTVTG KIQRAKLRDK EWK 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 37 H HA 0.000 nan 4.556 nan 0.000 0.296 37 H C 0.000 175.311 175.328 -0.028 0.000 0.993 37 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 37 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 38 Q N 2.195 121.561 119.800 -0.725 0.000 2.389 38 Q HA 0.245 4.711 4.340 0.210 0.000 0.277 38 Q C -1.134 174.520 176.000 -0.576 0.000 1.082 38 Q CA -0.852 54.637 55.803 -0.522 0.000 0.810 38 Q CB 2.922 31.517 28.738 -0.239 0.000 1.374 38 Q HN 0.587 nan 8.270 nan 0.000 0.422 39 E N 1.775 121.793 120.200 -0.302 0.000 2.400 39 E HA 0.306 4.783 4.350 0.210 0.000 0.232 39 E C -0.661 175.886 176.600 -0.088 0.000 0.988 39 E CA -0.263 56.045 56.400 -0.152 0.000 0.823 39 E CB 0.989 30.649 29.700 -0.067 0.000 1.246 39 E HN 0.346 nan 8.360 nan 0.000 0.441 40 V N -0.820 119.048 119.914 -0.077 0.000 3.141 40 V HA 0.656 4.903 4.120 0.210 0.000 0.312 40 V C -2.382 173.703 176.094 -0.015 0.000 1.157 40 V CA -2.342 59.928 62.300 -0.050 0.000 1.041 40 V CB 1.129 32.919 31.823 -0.055 0.000 1.071 40 V HN 0.255 nan 8.190 nan 0.000 0.441 41 P HA 0.283 nan 4.420 nan 0.000 0.270 41 P C 0.781 178.107 177.300 0.044 0.000 1.223 41 P CA 0.371 63.494 63.100 0.038 0.000 0.785 41 P CB 1.038 32.784 31.700 0.077 0.000 0.923 42 A N 2.451 125.295 122.820 0.040 0.000 1.972 42 A HA -0.103 4.343 4.320 0.210 0.000 0.219 42 A C 0.962 178.578 177.584 0.052 0.000 1.169 42 A CA 1.330 53.389 52.037 0.036 0.000 0.635 42 A CB -0.359 18.655 19.000 0.024 0.000 0.810 42 A HN 0.595 nan 8.150 nan 0.000 0.446 43 K N -2.129 118.313 120.400 0.070 0.000 2.375 43 K HA 0.654 5.100 4.320 0.210 0.000 0.249 43 K C -1.750 174.961 176.600 0.184 0.000 0.942 43 K CA -0.493 55.839 56.287 0.076 0.000 0.806 43 K CB 2.212 34.721 32.500 0.015 0.000 1.227 43 K HN 0.197 nan 8.250 nan 0.000 0.430 44 F N 1.288 121.233 119.950 -0.008 0.000 2.678 44 F HA 0.381 5.037 4.527 0.215 0.000 0.308 44 F C -1.753 174.060 175.800 0.021 0.000 1.118 44 F CA -0.619 57.398 58.000 0.027 0.000 0.959 44 F CB 1.981 41.032 39.000 0.085 0.000 1.305 44 F HN 0.466 nan 8.300 nan 0.000 0.443 45 N N 4.758 123.020 118.700 -0.731 0.000 2.537 45 N HA 0.108 4.974 4.740 0.210 0.000 0.281 45 N C -0.283 174.909 175.510 -0.530 0.000 1.097 45 N CA -0.333 52.500 53.050 -0.363 0.000 0.964 45 N CB 1.224 39.564 38.487 -0.244 0.000 1.588 45 N HN 0.708 nan 8.380 nan 0.000 0.511 46 F N 3.937 123.764 119.950 -0.205 0.000 2.126 46 F HA -0.114 4.538 4.527 0.209 0.000 0.299 46 F C 2.100 177.886 175.800 -0.024 0.000 1.096 46 F CA 2.319 60.295 58.000 -0.040 0.000 1.255 46 F CB 0.127 39.286 39.000 0.265 0.000 0.997 46 F HN 0.694 nan 8.300 nan 0.000 0.479 47 A N -0.376 122.528 122.820 0.141 0.000 1.855 47 A HA -0.189 4.257 4.320 0.210 0.000 0.215 47 A C 2.355 179.912 177.584 -0.044 0.000 1.191 47 A CA 2.288 54.385 52.037 0.099 0.000 0.613 47 A CB -1.374 17.720 19.000 0.157 0.000 0.829 47 A HN 0.485 nan 8.150 nan 0.000 0.442 48 S N -0.548 115.093 115.700 -0.097 0.000 2.414 48 S HA -0.077 4.519 4.470 0.210 0.000 0.227 48 S C 1.142 175.622 174.600 -0.201 0.000 1.022 48 S CA 1.136 59.275 58.200 -0.102 0.000 0.958 48 S CB -0.279 62.868 63.200 -0.087 0.000 0.797 48 S HN 0.499 nan 8.310 nan 0.000 0.493 49 D N 0.681 120.824 120.400 -0.428 0.000 2.333 49 D HA 0.210 4.976 4.640 0.210 0.000 0.208 49 D C 1.598 177.363 176.300 -0.892 0.000 0.984 49 D CA 0.480 54.086 54.000 -0.656 0.000 0.873 49 D CB 0.676 41.048 40.800 -0.713 0.000 0.935 49 D HN 0.423 nan 8.370 nan 0.000 0.521 50 V N -0.102 119.401 119.914 -0.684 0.000 3.278 50 V HA 0.011 4.257 4.120 0.210 0.000 0.215 50 V C 1.957 177.842 176.094 -0.349 0.000 1.287 50 V CA -0.087 61.837 62.300 -0.626 0.000 1.302 50 V CB -0.137 31.154 31.823 -0.887 0.000 1.228 50 V HN -0.010 nan 8.190 nan 0.000 0.523 51 L N 1.079 122.157 121.223 -0.241 0.000 1.970 51 L HA -0.183 4.283 4.340 0.210 0.000 0.212 51 L C 2.072 179.000 176.870 0.096 0.000 1.071 51 L CA 2.365 57.257 54.840 0.087 0.000 0.751 51 L CB -0.744 41.405 42.059 0.149 0.000 0.889 51 L HN 0.343 nan 8.230 nan 0.000 0.432 52 D N -1.649 118.776 120.400 0.041 0.000 2.309 52 D HA -0.182 4.584 4.640 0.210 0.000 0.212 52 D C 2.000 178.341 176.300 0.068 0.000 0.968 52 D CA 1.010 55.052 54.000 0.071 0.000 0.882 52 D CB -0.204 40.632 40.800 0.059 0.000 0.918 52 D HN 0.597 nan 8.370 nan 0.000 0.503 53 H N -1.558 117.369 119.070 -0.238 0.000 2.389 53 H HA -0.099 4.584 4.556 0.211 0.000 0.299 53 H C 1.770 176.865 175.328 -0.389 0.000 1.081 53 H CA 0.806 56.630 56.048 -0.374 0.000 1.345 53 H CB 0.000 29.433 29.762 -0.550 0.000 1.393 53 H HN 0.306 nan 8.280 nan 0.000 0.520 54 W N 0.746 121.993 121.300 -0.089 0.000 2.436 54 W HA -0.013 4.772 4.660 0.208 0.000 0.284 54 W C 2.859 179.318 176.519 -0.099 0.000 1.225 54 W CA 0.571 57.759 57.345 -0.262 0.000 1.271 54 W CB -0.027 28.941 29.460 -0.820 0.000 1.114 54 W HN 0.124 nan 8.180 nan 0.000 0.559 55 A N 0.657 123.601 122.820 0.207 0.000 1.877 55 A HA -0.218 4.228 4.320 0.210 0.000 0.216 55 A C 1.688 179.325 177.584 0.089 0.000 1.186 55 A CA 2.116 54.258 52.037 0.174 0.000 0.620 55 A CB -0.859 18.227 19.000 0.145 0.000 0.822 55 A HN 0.132 nan 8.150 nan 0.000 0.443 56 D N -0.785 119.629 120.400 0.023 0.000 2.117 56 D HA -0.161 4.605 4.640 0.210 0.000 0.197 56 D C 1.899 178.188 176.300 -0.018 0.000 0.987 56 D CA 1.487 55.472 54.000 -0.025 0.000 0.829 56 D CB -0.372 40.365 40.800 -0.104 0.000 0.961 56 D HN 0.492 nan 8.370 nan 0.000 0.460 57 M N 0.570 120.160 119.600 -0.016 0.000 2.108 57 M HA -0.193 4.413 4.480 0.210 0.000 0.261 57 M C 1.857 178.189 176.300 0.054 0.000 1.066 57 M CA 1.536 56.841 55.300 0.009 0.000 1.107 57 M CB 0.105 32.726 32.600 0.035 0.000 1.356 57 M HN -0.052 nan 8.290 nan 0.000 0.406 58 E N -0.250 120.004 120.200 0.090 0.000 2.051 58 E HA -0.213 4.263 4.350 0.210 0.000 0.192 58 E C 1.964 178.596 176.600 0.054 0.000 0.991 58 E CA 1.302 57.755 56.400 0.089 0.000 0.799 58 E CB -0.102 29.672 29.700 0.124 0.000 0.748 58 E HN 0.493 nan 8.360 nan 0.000 0.449 59 K N 0.384 120.811 120.400 0.045 0.000 2.074 59 K HA -0.144 4.302 4.320 0.210 0.000 0.209 59 K C 1.986 178.594 176.600 0.013 0.000 1.048 59 K CA 1.255 57.557 56.287 0.026 0.000 0.926 59 K CB -0.126 32.384 32.500 0.018 0.000 0.713 59 K HN 0.055 nan 8.250 nan 0.000 0.444 60 A N 0.208 123.031 122.820 0.005 0.000 2.238 60 A HA 0.167 4.613 4.320 0.210 0.000 0.208 60 A C 1.411 178.998 177.584 0.005 0.000 1.177 60 A CA 0.833 52.868 52.037 -0.004 0.000 0.804 60 A CB -0.323 18.664 19.000 -0.022 0.000 0.823 60 A HN 0.439 nan 8.150 nan 0.000 0.482 61 G N -0.238 108.573 108.800 0.017 0.000 2.168 61 G HA2 -0.339 3.747 3.960 0.210 0.000 0.257 61 G HA3 -0.339 3.747 3.960 0.210 0.000 0.257 61 G C 0.832 175.746 174.900 0.024 0.000 0.997 61 G CA 0.990 46.103 45.100 0.022 0.000 0.708 61 G HN 0.586 nan 8.290 nan 0.000 0.520 62 K N -0.826 119.588 120.400 0.025 0.000 2.418 62 K HA 0.150 4.596 4.320 0.210 0.000 0.195 62 K C 1.284 177.916 176.600 0.053 0.000 1.035 62 K CA 0.483 56.787 56.287 0.028 0.000 1.003 62 K CB 0.385 32.892 32.500 0.012 0.000 0.793 62 K HN 0.400 nan 8.250 nan 0.000 0.494 63 R N 0.935 121.477 120.500 0.070 0.000 2.651 63 R HA 0.250 4.716 4.340 0.210 0.000 0.278 63 R C -2.887 173.461 176.300 0.080 0.000 1.010 63 R CA -2.091 54.064 56.100 0.090 0.000 0.896 63 R CB 1.650 32.034 30.300 0.141 0.000 1.211 63 R HN -0.187 nan 8.270 nan 0.000 0.456 64 P HA 0.191 nan 4.420 nan 0.000 0.272 64 P C -2.644 174.703 177.300 0.078 0.000 1.240 64 P CA -1.520 61.615 63.100 0.060 0.000 0.791 64 P CB -0.147 31.581 31.700 0.046 0.000 0.978 65 P HA 0.053 nan 4.420 nan 0.000 0.260 65 P C -0.482 176.868 177.300 0.083 0.000 1.185 65 P CA 0.932 64.079 63.100 0.078 0.000 0.763 65 P CB -0.024 31.697 31.700 0.035 0.000 0.776 66 S N 5.490 121.280 115.700 0.150 0.000 2.503 66 S HA 0.547 5.143 4.470 0.210 0.000 0.301 66 S C -2.566 172.106 174.600 0.119 0.000 1.087 66 S CA -1.606 56.688 58.200 0.157 0.000 1.042 66 S CB 1.147 64.475 63.200 0.214 0.000 1.043 66 S HN 0.251 nan 8.310 nan 0.000 0.489 67 P HA 0.267 nan 4.420 nan 0.000 0.267 67 P C -0.191 177.043 177.300 -0.109 0.000 1.205 67 P CA -0.051 63.031 63.100 -0.031 0.000 0.765 67 P CB 0.785 32.494 31.700 0.015 0.000 0.828 68 A N 3.984 126.579 122.820 -0.375 0.000 1.993 68 A HA 0.246 4.692 4.320 0.210 0.000 0.202 68 A C 0.196 177.799 177.584 0.031 0.000 1.461 68 A CA 0.725 52.375 52.037 -0.645 0.000 0.824 68 A CB -0.221 17.720 19.000 -1.766 0.000 1.024 68 A HN 0.476 nan 8.150 nan 0.000 0.507 69 L N -0.513 120.732 121.223 0.037 0.000 2.372 69 L HA 0.649 5.115 4.340 0.210 0.000 0.274 69 L C -1.920 175.115 176.870 0.274 0.000 0.988 69 L CA -0.686 54.242 54.840 0.148 0.000 0.833 69 L CB 1.630 43.668 42.059 -0.035 0.000 1.236 69 L HN 0.383 nan 8.230 nan 0.000 0.410 70 W N 6.972 128.243 121.300 -0.048 0.000 2.424 70 W HA 0.409 5.195 4.660 0.210 0.000 0.318 70 W C -1.930 174.334 176.519 -0.425 0.000 1.016 70 W CA -1.727 55.543 57.345 -0.124 0.000 1.268 70 W CB 1.256 30.662 29.460 -0.090 0.000 1.297 70 W HN 0.676 nan 8.180 nan 0.000 0.428 71 W N 8.208 129.463 121.300 -0.076 0.000 2.666 71 W HA 0.625 5.411 4.660 0.210 0.000 0.334 71 W C -1.096 175.212 176.519 -0.352 0.000 1.051 71 W CA -0.774 56.350 57.345 -0.369 0.000 1.224 71 W CB 1.405 30.787 29.460 -0.129 0.000 1.405 71 W HN 0.290 nan 8.180 nan 0.000 0.513 72 V N 3.943 123.041 119.914 -1.360 0.000 2.925 72 V HA 0.501 4.748 4.120 0.210 0.000 0.311 72 V C -0.130 174.851 176.094 -1.856 0.000 1.104 72 V CA -0.757 60.746 62.300 -1.328 0.000 0.954 72 V CB 1.977 33.146 31.823 -1.090 0.000 1.022 72 V HN 0.787 nan 8.190 nan 0.000 0.427 73 N N 1.641 119.532 118.700 -1.348 0.000 2.280 73 N HA 0.254 5.120 4.740 0.210 0.000 0.192 73 N C 1.328 176.574 175.510 -0.439 0.000 1.109 73 N CA 0.773 53.320 53.050 -0.839 0.000 0.855 73 N CB 0.790 39.040 38.487 -0.396 0.000 0.974 73 N HN 1.960 nan 8.380 nan 0.000 0.482 74 G N 0.774 109.273 108.800 -0.502 0.000 2.245 74 G HA2 -0.369 3.717 3.960 0.210 0.000 0.264 74 G HA3 -0.369 3.717 3.960 0.210 0.000 0.264 74 G C 0.679 175.550 174.900 -0.047 0.000 0.985 74 G CA 0.710 45.732 45.100 -0.130 0.000 0.625 74 G HN 0.512 nan 8.290 nan 0.000 0.536 75 K N 0.078 120.434 120.400 -0.072 0.000 2.437 75 K HA 0.460 4.906 4.320 0.210 0.000 0.205 75 K C 1.661 178.255 176.600 -0.011 0.000 1.026 75 K CA 0.432 56.708 56.287 -0.017 0.000 1.153 75 K CB 0.516 33.017 32.500 0.002 0.000 0.863 75 K HN 1.198 nan 8.250 nan 0.000 0.502 76 G N 1.808 110.593 108.800 -0.026 0.000 2.179 76 G HA2 -0.273 3.813 3.960 0.210 0.000 0.220 76 G HA3 -0.273 3.813 3.960 0.210 0.000 0.220 76 G C -0.076 174.830 174.900 0.010 0.000 0.990 76 G CA -0.200 44.901 45.100 0.001 0.000 0.646 76 G HN 0.239 nan 8.290 nan 0.000 0.517 77 K N 1.380 121.775 120.400 -0.008 0.000 2.201 77 K HA 0.638 5.084 4.320 0.210 0.000 0.278 77 K C -0.100 176.519 176.600 0.031 0.000 1.027 77 K CA -0.232 56.094 56.287 0.065 0.000 0.909 77 K CB 0.553 33.161 32.500 0.181 0.000 1.062 77 K HN 0.325 nan 8.250 nan 0.000 0.465 78 E N 3.897 124.173 120.200 0.128 0.000 2.314 78 E HA 0.419 4.895 4.350 0.210 0.000 0.272 78 E C -1.189 175.543 176.600 0.220 0.000 0.884 78 E CA -0.847 55.664 56.400 0.184 0.000 0.753 78 E CB 1.888 31.729 29.700 0.235 0.000 1.213 78 E HN 0.363 nan 8.360 nan 0.000 0.432 79 L N 2.535 123.946 121.223 0.314 0.000 2.422 79 L HA 0.595 5.062 4.340 0.210 0.000 0.264 79 L C -0.817 176.110 176.870 0.095 0.000 0.984 79 L CA -0.705 54.182 54.840 0.079 0.000 0.819 79 L CB 2.207 44.285 42.059 0.033 0.000 1.330 79 L HN 0.385 nan 8.230 nan 0.000 0.410 80 M N 2.847 122.332 119.600 -0.192 0.000 2.326 80 M HA 0.422 5.028 4.480 0.210 0.000 0.292 80 M C -2.193 174.007 176.300 -0.165 0.000 1.081 80 M CA -0.248 55.005 55.300 -0.079 0.000 0.919 80 M CB 2.612 35.027 32.600 -0.309 0.000 1.634 80 M HN 0.581 nan 8.290 nan 0.000 0.451 81 W N 4.216 125.427 121.300 -0.149 0.000 2.475 81 W HA 0.258 5.045 4.660 0.211 0.000 0.317 81 W C 0.096 176.467 176.519 -0.248 0.000 1.046 81 W CA -0.718 56.523 57.345 -0.175 0.000 1.215 81 W CB 1.629 30.980 29.460 -0.182 0.000 1.335 81 W HN 0.708 nan 8.180 nan 0.000 0.471 82 N N 0.344 119.034 118.700 -0.016 0.000 2.285 82 N HA 0.120 4.987 4.740 0.210 0.000 0.262 82 N C 0.408 175.825 175.510 -0.156 0.000 1.299 82 N CA -0.124 52.870 53.050 -0.093 0.000 0.930 82 N CB 0.185 38.672 38.487 -0.000 0.000 1.157 82 N HN 0.201 nan 8.380 nan 0.000 0.532 83 F N -1.513 118.430 119.950 -0.012 0.000 2.259 83 F HA 0.152 4.804 4.527 0.210 0.000 0.298 83 F C 2.605 178.407 175.800 0.004 0.000 1.088 83 F CA 0.839 58.814 58.000 -0.042 0.000 1.358 83 F CB -0.262 38.748 39.000 0.016 0.000 1.040 83 F HN 0.484 nan 8.300 nan 0.000 0.505 84 R N 0.566 121.178 120.500 0.185 0.000 2.075 84 R HA -0.157 4.309 4.340 0.210 0.000 0.232 84 R C 2.024 178.382 176.300 0.096 0.000 1.126 84 R CA 1.779 57.953 56.100 0.123 0.000 0.963 84 R CB -0.180 30.175 30.300 0.093 0.000 0.858 84 R HN 0.287 nan 8.270 nan 0.000 0.435 85 E N 0.264 120.520 120.200 0.094 0.000 2.028 85 E HA -0.210 4.266 4.350 0.210 0.000 0.191 85 E C 1.935 178.680 176.600 0.242 0.000 0.988 85 E CA 1.147 57.632 56.400 0.142 0.000 0.799 85 E CB -0.155 29.605 29.700 0.101 0.000 0.755 85 E HN 0.143 nan 8.360 nan 0.000 0.447 86 L N 0.911 122.226 121.223 0.154 0.000 2.051 86 L HA -0.258 4.208 4.340 0.210 0.000 0.214 86 L C 2.351 179.202 176.870 -0.032 0.000 1.076 86 L CA 1.915 56.711 54.840 -0.074 0.000 0.758 86 L CB -0.683 41.140 42.059 -0.394 0.000 0.890 86 L HN 0.029 nan 8.230 nan 0.000 0.433 87 S N -1.162 114.557 115.700 0.031 0.000 2.345 87 S HA -0.177 4.419 4.470 0.210 0.000 0.219 87 S C 1.887 176.529 174.600 0.071 0.000 1.031 87 S CA 1.321 59.556 58.200 0.059 0.000 0.984 87 S CB -0.258 62.995 63.200 0.088 0.000 0.874 87 S HN 0.608 nan 8.310 nan 0.000 0.451 88 E N 0.918 121.167 120.200 0.082 0.000 2.058 88 E HA -0.166 4.310 4.350 0.210 0.000 0.194 88 E C 2.139 178.789 176.600 0.083 0.000 0.997 88 E CA 1.293 57.740 56.400 0.079 0.000 0.801 88 E CB -0.265 29.478 29.700 0.072 0.000 0.746 88 E HN 0.618 nan 8.360 nan 0.000 0.450 89 N N -0.043 118.727 118.700 0.117 0.000 2.216 89 N HA -0.127 4.739 4.740 0.210 0.000 0.183 89 N C 1.826 177.384 175.510 0.081 0.000 1.017 89 N CA 1.185 54.317 53.050 0.135 0.000 0.861 89 N CB 0.158 38.829 38.487 0.306 0.000 0.986 89 N HN 0.078 nan 8.380 nan 0.000 0.428 90 S N -0.027 115.703 115.700 0.050 0.000 2.453 90 S HA -0.058 4.538 4.470 0.210 0.000 0.231 90 S C 1.732 176.343 174.600 0.018 0.000 1.005 90 S CA 0.519 58.739 58.200 0.033 0.000 0.949 90 S CB -0.118 63.096 63.200 0.023 0.000 0.774 90 S HN 0.357 nan 8.310 nan 0.000 0.510 91 Q N 1.025 120.849 119.800 0.039 0.000 2.119 91 Q HA -0.074 4.392 4.340 0.210 0.000 0.201 91 Q C 2.470 178.481 176.000 0.019 0.000 0.972 91 Q CA 1.363 57.193 55.803 0.046 0.000 0.847 91 Q CB -0.247 28.560 28.738 0.114 0.000 0.903 91 Q HN 0.696 nan 8.270 nan 0.000 0.433 92 Q N 0.217 120.031 119.800 0.023 0.000 2.061 92 Q HA -0.201 4.265 4.340 0.210 0.000 0.204 92 Q C 2.179 178.158 176.000 -0.035 0.000 0.984 92 Q CA 1.398 57.197 55.803 -0.007 0.000 0.846 92 Q CB -0.281 28.450 28.738 -0.013 0.000 0.902 92 Q HN 0.383 nan 8.270 nan 0.000 0.421 93 A N 1.295 124.113 122.820 -0.003 0.000 1.873 93 A HA -0.255 4.191 4.320 0.210 0.000 0.218 93 A C 2.333 179.913 177.584 -0.007 0.000 1.193 93 A CA 2.024 54.094 52.037 0.056 0.000 0.629 93 A CB -1.074 18.000 19.000 0.124 0.000 0.826 93 A HN 0.445 nan 8.150 nan 0.000 0.447 94 A N -0.128 122.619 122.820 -0.121 0.000 1.902 94 A HA -0.216 4.230 4.320 0.210 0.000 0.217 94 A C 1.938 179.395 177.584 -0.212 0.000 1.181 94 A CA 1.841 53.693 52.037 -0.308 0.000 0.623 94 A CB -0.684 17.796 19.000 -0.866 0.000 0.818 94 A HN 0.570 nan 8.150 nan 0.000 0.443 95 N N 0.083 118.720 118.700 -0.104 0.000 2.223 95 N HA -0.107 4.759 4.740 0.210 0.000 0.185 95 N C 1.691 177.205 175.510 0.006 0.000 1.016 95 N CA 1.427 54.491 53.050 0.024 0.000 0.863 95 N CB -0.441 38.078 38.487 0.053 0.000 0.983 95 N HN 0.280 nan 8.380 nan 0.000 0.429 96 V N 1.572 121.476 119.914 -0.016 0.000 2.295 96 V HA -0.171 4.076 4.120 0.210 0.000 0.246 96 V C 2.371 178.490 176.094 0.041 0.000 1.049 96 V CA 1.234 63.532 62.300 -0.003 0.000 1.024 96 V CB -0.413 31.389 31.823 -0.034 0.000 0.648 96 V HN 0.206 nan 8.190 nan 0.000 0.447 97 L N 0.469 121.723 121.223 0.050 0.000 2.027 97 L HA -0.117 4.349 4.340 0.210 0.000 0.206 97 L C 2.607 179.502 176.870 0.042 0.000 1.074 97 L CA 1.914 56.787 54.840 0.055 0.000 0.745 97 L CB -0.613 41.471 42.059 0.042 0.000 0.898 97 L HN 0.526 nan 8.230 nan 0.000 0.433 98 S N -1.115 114.608 115.700 0.040 0.000 2.439 98 S HA 0.060 4.657 4.470 0.210 0.000 0.224 98 S C 1.797 176.431 174.600 0.057 0.000 1.029 98 S CA 0.405 58.643 58.200 0.064 0.000 0.946 98 S CB -0.214 63.058 63.200 0.119 0.000 0.797 98 S HN 0.362 nan 8.310 nan 0.000 0.504 99 G N 1.481 110.311 108.800 0.050 0.000 2.615 99 G HA2 0.398 4.484 3.960 0.210 0.000 0.213 99 G HA3 0.398 4.484 3.960 0.210 0.000 0.213 99 G C 1.652 176.565 174.900 0.023 0.000 1.215 99 G CA 0.394 45.515 45.100 0.035 0.000 0.843 99 G HN 0.634 nan 8.290 nan 0.000 0.571 100 A N 0.009 122.840 122.820 0.018 0.000 1.858 100 A HA -0.077 4.369 4.320 0.210 0.000 0.216 100 A C 2.373 179.968 177.584 0.018 0.000 1.190 100 A CA 1.995 54.040 52.037 0.013 0.000 0.617 100 A CB -0.974 18.030 19.000 0.007 0.000 0.827 100 A HN 0.444 nan 8.150 nan 0.000 0.443 101 C N -1.238 118.078 119.300 0.027 0.000 2.618 101 C HA 0.435 5.021 4.460 0.210 0.000 0.264 101 C C 2.035 177.038 174.990 0.020 0.000 1.334 101 C CA -0.048 58.985 59.018 0.026 0.000 1.731 101 C CB -1.069 26.694 27.740 0.038 0.000 1.852 101 C HN 1.077 nan 8.230 nan 0.000 0.566 102 G N 1.126 109.940 108.800 0.024 0.000 2.180 102 G HA2 -0.283 3.803 3.960 0.210 0.000 0.263 102 G HA3 -0.283 3.803 3.960 0.210 0.000 0.263 102 G C 0.095 175.011 174.900 0.026 0.000 0.989 102 G CA 0.072 45.186 45.100 0.023 0.000 0.692 102 G HN 0.587 nan 8.290 nan 0.000 0.526 103 L N -0.133 121.109 121.223 0.031 0.000 2.485 103 L HA 0.310 4.777 4.340 0.210 0.000 0.275 103 L C 0.985 177.881 176.870 0.044 0.000 1.207 103 L CA 0.364 55.224 54.840 0.034 0.000 0.855 103 L CB 0.530 42.610 42.059 0.036 0.000 1.114 103 L HN 0.333 nan 8.230 nan 0.000 0.485 104 Q N 2.144 121.969 119.800 0.042 0.000 2.351 104 Q HA 0.397 4.863 4.340 0.210 0.000 0.273 104 Q C -0.578 175.455 176.000 0.055 0.000 1.077 104 Q CA -1.117 54.714 55.803 0.047 0.000 0.843 104 Q CB 2.212 30.970 28.738 0.034 0.000 1.367 104 Q HN 0.397 nan 8.270 nan 0.000 0.449 105 R N 0.071 120.608 120.500 0.062 0.000 2.481 105 R HA -0.031 4.435 4.340 0.210 0.000 0.291 105 R C 0.699 177.036 176.300 0.061 0.000 0.934 105 R CA 1.863 58.005 56.100 0.071 0.000 1.116 105 R CB -0.397 29.940 30.300 0.061 0.000 0.895 105 R HN 0.954 nan 8.270 nan 0.000 0.410 106 G N 2.922 111.766 108.800 0.073 0.000 2.217 106 G HA2 -0.242 3.844 3.960 0.210 0.000 0.246 106 G HA3 -0.242 3.844 3.960 0.210 0.000 0.246 106 G C -0.258 174.663 174.900 0.035 0.000 0.990 106 G CA 0.184 45.316 45.100 0.053 0.000 0.627 106 G HN 0.666 nan 8.290 nan 0.000 0.522 107 D N 0.800 121.223 120.400 0.037 0.000 2.362 107 D HA 0.501 5.267 4.640 0.210 0.000 0.242 107 D C 0.992 177.307 176.300 0.024 0.000 1.132 107 D CA 0.174 54.190 54.000 0.027 0.000 0.907 107 D CB 0.476 41.293 40.800 0.028 0.000 1.195 107 D HN 0.440 nan 8.370 nan 0.000 0.429 108 R N 0.368 120.878 120.500 0.016 0.000 2.393 108 R HA 0.580 5.047 4.340 0.210 0.000 0.310 108 R C -0.932 175.381 176.300 0.022 0.000 0.968 108 R CA -0.858 55.250 56.100 0.014 0.000 0.867 108 R CB 1.613 31.919 30.300 0.011 0.000 1.124 108 R HN 0.090 nan 8.270 nan 0.000 0.450 109 V N 2.411 122.341 119.914 0.027 0.000 2.376 109 V HA 0.416 4.662 4.120 0.210 0.000 0.287 109 V C 0.049 176.160 176.094 0.029 0.000 1.015 109 V CA -1.012 61.303 62.300 0.024 0.000 0.834 109 V CB 1.531 33.365 31.823 0.020 0.000 1.001 109 V HN 0.942 nan 8.190 nan 0.000 0.428 110 A N 4.747 127.588 122.820 0.034 0.000 2.440 110 A HA 0.685 5.131 4.320 0.210 0.000 0.251 110 A C -0.303 177.293 177.584 0.019 0.000 1.089 110 A CA -0.169 51.894 52.037 0.043 0.000 0.779 110 A CB 0.620 19.651 19.000 0.051 0.000 1.022 110 A HN 0.800 nan 8.150 nan 0.000 0.492 111 V N 3.507 123.430 119.914 0.015 0.000 2.447 111 V HA 0.381 4.627 4.120 0.210 0.000 0.292 111 V C -0.663 175.467 176.094 0.060 0.000 1.021 111 V CA -0.354 61.938 62.300 -0.012 0.000 0.850 111 V CB 1.541 33.279 31.823 -0.142 0.000 1.005 111 V HN 0.636 nan 8.190 nan 0.000 0.426 112 V N 6.873 126.819 119.914 0.053 0.000 2.380 112 V HA 0.509 4.755 4.120 0.210 0.000 0.268 112 V C -0.399 175.718 176.094 0.038 0.000 1.008 112 V CA -0.186 62.141 62.300 0.046 0.000 0.823 112 V CB 1.027 32.869 31.823 0.031 0.000 1.053 112 V HN 0.644 nan 8.190 nan 0.000 0.446 113 L N 5.817 127.085 121.223 0.075 0.000 2.370 113 L HA 0.669 5.135 4.340 0.210 0.000 0.266 113 L C -2.102 174.770 176.870 0.002 0.000 1.002 113 L CA -1.787 53.093 54.840 0.066 0.000 0.818 113 L CB 3.487 45.643 42.059 0.162 0.000 1.325 113 L HN 0.308 nan 8.230 nan 0.000 0.418 114 P HA 0.125 nan 4.420 nan 0.000 0.302 114 P C -0.758 176.578 177.300 0.060 0.000 1.301 114 P CA -0.484 62.626 63.100 0.018 0.000 0.745 114 P CB 0.514 32.251 31.700 0.062 0.000 1.331 115 R N 0.018 120.601 120.500 0.138 0.000 4.164 115 R HA 0.260 4.726 4.340 0.210 0.000 0.195 115 R C -0.091 176.516 176.300 0.511 0.000 1.712 115 R CA -0.261 56.022 56.100 0.304 0.000 1.457 115 R CB -0.868 29.587 30.300 0.258 0.000 1.387 115 R HN 0.276 nan 8.270 nan 0.000 0.785 116 V N -1.828 118.330 119.914 0.407 0.000 2.815 116 V HA 0.429 4.675 4.120 0.210 0.000 0.314 116 V C -2.178 174.005 176.094 0.148 0.000 1.064 116 V CA -2.562 59.822 62.300 0.141 0.000 0.952 116 V CB 2.131 33.974 31.823 0.033 0.000 1.020 116 V HN 0.121 nan 8.190 nan 0.000 0.439 117 P HA -0.087 nan 4.420 nan 0.000 0.218 117 P C 1.170 178.540 177.300 0.116 0.000 1.148 117 P CA 1.291 64.294 63.100 -0.160 0.000 0.822 117 P CB 0.221 31.688 31.700 -0.388 0.000 0.784 118 E N -2.091 118.161 120.200 0.087 0.000 2.265 118 E HA -0.187 4.289 4.350 0.210 0.000 0.196 118 E C 1.592 178.211 176.600 0.031 0.000 0.996 118 E CA 0.796 57.241 56.400 0.075 0.000 0.832 118 E CB -0.888 28.817 29.700 0.007 0.000 0.756 118 E HN 0.406 nan 8.360 nan 0.000 0.491 119 W N -0.081 121.210 121.300 -0.016 0.000 2.379 119 W HA -0.128 4.658 4.660 0.209 0.000 0.307 119 W C 1.530 177.901 176.519 -0.246 0.000 1.200 119 W CA 1.307 58.525 57.345 -0.212 0.000 1.297 119 W CB -0.211 29.019 29.460 -0.384 0.000 1.140 119 W HN 0.086 nan 8.180 nan 0.000 0.507 120 W N 0.116 121.542 121.300 0.209 0.000 2.358 120 W HA -0.182 4.604 4.660 0.209 0.000 0.303 120 W C 2.061 178.525 176.519 -0.091 0.000 1.208 120 W CA 0.988 58.389 57.345 0.094 0.000 1.274 120 W CB -1.155 28.419 29.460 0.190 0.000 1.138 120 W HN -0.033 nan 8.180 nan 0.000 0.515 121 L N -0.439 120.848 121.223 0.106 0.000 2.046 121 L HA -0.226 4.241 4.340 0.210 0.000 0.208 121 L C 2.307 179.158 176.870 -0.032 0.000 1.077 121 L CA 0.901 55.761 54.840 0.033 0.000 0.747 121 L CB -1.295 40.820 42.059 0.094 0.000 0.896 121 L HN -0.213 nan 8.230 nan 0.000 0.432 122 V N -0.134 119.676 119.914 -0.173 0.000 2.307 122 V HA -0.258 3.989 4.120 0.210 0.000 0.245 122 V C 2.430 178.293 176.094 -0.386 0.000 1.045 122 V CA 1.317 63.449 62.300 -0.280 0.000 1.024 122 V CB -0.265 31.270 31.823 -0.481 0.000 0.651 122 V HN 0.254 nan 8.190 nan 0.000 0.449 123 I N -0.290 119.879 120.570 -0.667 0.000 2.179 123 I HA -0.232 4.064 4.170 0.210 0.000 0.242 123 I C 2.412 178.243 176.117 -0.477 0.000 1.088 123 I CA 1.761 62.521 61.300 -0.900 0.000 1.357 123 I CB -1.159 35.989 38.000 -1.421 0.000 1.051 123 I HN 0.270 nan 8.210 nan 0.000 0.409 124 L N 0.502 121.588 121.223 -0.228 0.000 2.042 124 L HA -0.178 4.288 4.340 0.210 0.000 0.210 124 L C 2.668 179.529 176.870 -0.015 0.000 1.076 124 L CA 1.599 56.431 54.840 -0.014 0.000 0.749 124 L CB -1.114 41.002 42.059 0.094 0.000 0.893 124 L HN 0.312 nan 8.230 nan 0.000 0.432 125 G N -0.868 107.896 108.800 -0.059 0.000 2.446 125 G HA2 -0.269 3.817 3.960 0.210 0.000 0.217 125 G HA3 -0.269 3.817 3.960 0.210 0.000 0.217 125 G C 1.617 176.493 174.900 -0.041 0.000 1.168 125 G CA 1.010 46.078 45.100 -0.054 0.000 0.771 125 G HN 0.420 nan 8.290 nan 0.000 0.551 126 C N 0.257 119.536 119.300 -0.035 0.000 2.429 126 C HA 0.040 4.626 4.460 0.210 0.000 0.277 126 C C 2.854 177.945 174.990 0.168 0.000 1.262 126 C CA 0.527 59.580 59.018 0.059 0.000 1.733 126 C CB -0.991 26.803 27.740 0.090 0.000 2.010 126 C HN 0.478 nan 8.230 nan 0.000 0.483 127 I N 0.424 121.102 120.570 0.180 0.000 2.286 127 I HA -0.192 4.105 4.170 0.210 0.000 0.248 127 I C 2.752 179.026 176.117 0.261 0.000 1.115 127 I CA 1.462 62.964 61.300 0.338 0.000 1.392 127 I CB -0.419 37.784 38.000 0.337 0.000 1.065 127 I HN 0.316 nan 8.210 nan 0.000 0.418 128 R N 0.607 121.193 120.500 0.143 0.000 2.075 128 R HA -0.027 4.439 4.340 0.210 0.000 0.232 128 R C 2.118 178.536 176.300 0.196 0.000 1.126 128 R CA 1.419 57.599 56.100 0.134 0.000 0.963 128 R CB -0.351 29.966 30.300 0.029 0.000 0.858 128 R HN 0.310 nan 8.270 nan 0.000 0.435 129 A N 0.148 123.023 122.820 0.092 0.000 2.251 129 A HA 0.235 4.682 4.320 0.210 0.000 0.209 129 A C 1.128 178.807 177.584 0.159 0.000 1.187 129 A CA 0.554 52.675 52.037 0.141 0.000 0.823 129 A CB -0.082 18.940 19.000 0.037 0.000 0.846 129 A HN 0.439 nan 8.150 nan 0.000 0.486 130 G N -0.395 108.521 108.800 0.193 0.000 2.246 130 G HA2 -0.209 3.878 3.960 0.210 0.000 0.273 130 G HA3 -0.209 3.878 3.960 0.210 0.000 0.273 130 G C -0.112 174.920 174.900 0.220 0.000 1.055 130 G CA 0.463 45.706 45.100 0.238 0.000 0.851 130 G HN 0.485 nan 8.290 nan 0.000 0.500 131 L N -0.465 120.876 121.223 0.197 0.000 2.322 131 L HA 0.597 5.063 4.340 0.210 0.000 0.279 131 L C 0.932 177.876 176.870 0.123 0.000 1.036 131 L CA -1.168 53.752 54.840 0.133 0.000 0.807 131 L CB 1.569 43.687 42.059 0.099 0.000 1.226 131 L HN 0.028 nan 8.230 nan 0.000 0.433 132 I N 3.159 123.754 120.570 0.042 0.000 2.337 132 I HA 0.124 4.420 4.170 0.210 0.000 0.291 132 I C -0.185 175.898 176.117 -0.056 0.000 1.046 132 I CA -0.270 60.985 61.300 -0.075 0.000 1.324 132 I CB 0.309 38.251 38.000 -0.096 0.000 1.409 132 I HN 0.343 nan 8.210 nan 0.000 0.494 133 F N 6.049 125.933 119.950 -0.109 0.000 2.385 133 F HA 0.708 5.361 4.527 0.210 0.000 0.336 133 F C -0.310 175.381 175.800 -0.183 0.000 1.100 133 F CA -1.153 56.754 58.000 -0.155 0.000 1.116 133 F CB 0.647 39.514 39.000 -0.222 0.000 1.166 133 F HN 0.216 nan 8.300 nan 0.000 0.511 134 M N 4.448 124.060 119.600 0.020 0.000 2.066 134 M HA 0.349 4.956 4.480 0.210 0.000 0.264 134 M C -2.873 173.416 176.300 -0.018 0.000 0.886 134 M CA -1.513 53.754 55.300 -0.056 0.000 0.810 134 M CB 1.085 33.728 32.600 0.071 0.000 1.451 134 M HN 0.319 nan 8.290 nan 0.000 0.373 135 P HA 0.403 nan 4.420 nan 0.000 0.275 135 P C 0.021 177.356 177.300 0.058 0.000 1.228 135 P CA 0.006 63.130 63.100 0.040 0.000 0.786 135 P CB 1.182 32.983 31.700 0.167 0.000 0.927 136 G N 0.053 108.888 108.800 0.059 0.000 2.766 136 G HA2 0.542 4.628 3.960 0.210 0.000 0.288 136 G HA3 0.542 4.628 3.960 0.210 0.000 0.288 136 G C -1.346 173.487 174.900 -0.112 0.000 1.408 136 G CA -0.472 44.639 45.100 0.018 0.000 0.852 136 G HN 0.459 nan 8.290 nan 0.000 0.487 137 T N -0.514 113.945 114.554 -0.159 0.000 2.909 137 T HA 0.336 4.812 4.350 0.210 0.000 0.286 137 T C 1.882 176.540 174.700 -0.071 0.000 1.002 137 T CA -0.269 61.693 62.100 -0.231 0.000 1.074 137 T CB 0.625 69.297 68.868 -0.326 0.000 0.984 137 T HN 0.750 nan 8.240 nan 0.000 0.495 138 I N 2.125 122.654 120.570 -0.069 0.000 3.083 138 I HA -0.033 4.263 4.170 0.210 0.000 0.273 138 I C 1.889 178.012 176.117 0.010 0.000 1.297 138 I CA 0.791 62.078 61.300 -0.021 0.000 1.452 138 I CB -0.370 37.617 38.000 -0.021 0.000 1.078 138 I HN 0.634 nan 8.210 nan 0.000 0.484 139 Q N 0.994 120.818 119.800 0.039 0.000 2.436 139 Q HA 0.105 4.571 4.340 0.210 0.000 0.209 139 Q C 0.810 176.846 176.000 0.059 0.000 0.965 139 Q CA 0.432 56.282 55.803 0.079 0.000 0.910 139 Q CB -0.031 28.817 28.738 0.184 0.000 0.980 139 Q HN 0.593 nan 8.270 nan 0.000 0.491 140 M N 1.302 120.934 119.600 0.053 0.000 2.252 140 M HA -0.007 4.599 4.480 0.210 0.000 0.329 140 M C 0.292 176.593 176.300 0.002 0.000 1.101 140 M CA 0.729 56.047 55.300 0.030 0.000 1.117 140 M CB 0.405 33.022 32.600 0.028 0.000 1.563 140 M HN -0.171 nan 8.290 nan 0.000 0.445 141 K N 0.677 121.066 120.400 -0.018 0.000 2.210 141 K HA 0.320 4.766 4.320 0.210 0.000 0.236 141 K C 1.142 177.736 176.600 -0.010 0.000 1.016 141 K CA -0.172 56.102 56.287 -0.023 0.000 0.913 141 K CB 0.881 33.351 32.500 -0.049 0.000 1.141 141 K HN 0.774 nan 8.250 nan 0.000 0.462 142 S N -0.214 115.484 115.700 -0.003 0.000 2.365 142 S HA -0.184 4.412 4.470 0.210 0.000 0.225 142 S C 1.733 176.341 174.600 0.014 0.000 1.039 142 S CA 2.181 60.388 58.200 0.013 0.000 1.033 142 S CB -0.669 62.541 63.200 0.017 0.000 0.887 142 S HN 0.588 nan 8.310 nan 0.000 0.447 143 T N 2.361 116.917 114.554 0.003 0.000 2.821 143 T HA -0.078 4.399 4.350 0.210 0.000 0.267 143 T C 1.432 176.144 174.700 0.021 0.000 1.046 143 T CA 1.438 63.546 62.100 0.013 0.000 1.139 143 T CB -0.651 68.213 68.868 -0.006 0.000 0.871 143 T HN 0.455 nan 8.240 nan 0.000 0.454 144 D N 1.193 121.585 120.400 -0.013 0.000 2.133 144 D HA -0.069 4.698 4.640 0.210 0.000 0.195 144 D C 2.072 178.376 176.300 0.006 0.000 0.997 144 D CA 0.994 54.981 54.000 -0.022 0.000 0.840 144 D CB -0.285 40.496 40.800 -0.032 0.000 0.947 144 D HN 0.378 nan 8.370 nan 0.000 0.452 145 I N 0.238 120.812 120.570 0.006 0.000 2.233 145 I HA -0.199 4.097 4.170 0.210 0.000 0.243 145 I C 2.428 178.550 176.117 0.009 0.000 1.093 145 I CA 0.248 61.548 61.300 0.000 0.000 1.380 145 I CB -0.133 37.881 38.000 0.022 0.000 1.067 145 I HN -0.026 nan 8.210 nan 0.000 0.413 146 L N 0.705 121.948 121.223 0.033 0.000 1.990 146 L HA -0.314 4.152 4.340 0.210 0.000 0.213 146 L C 2.553 179.447 176.870 0.039 0.000 1.072 146 L CA 2.086 56.947 54.840 0.036 0.000 0.755 146 L CB -1.069 41.018 42.059 0.047 0.000 0.889 146 L HN 0.264 nan 8.230 nan 0.000 0.432 147 Y N 0.226 120.493 120.300 -0.055 0.000 2.151 147 Y HA -0.304 4.372 4.550 0.210 0.000 0.284 147 Y C 2.666 178.513 175.900 -0.087 0.000 1.166 147 Y CA 2.177 60.244 58.100 -0.054 0.000 1.163 147 Y CB -0.162 38.259 38.460 -0.065 0.000 0.974 147 Y HN 0.181 nan 8.280 nan 0.000 0.511 148 R N -0.253 120.160 120.500 -0.145 0.000 2.073 148 R HA -0.088 4.378 4.340 0.210 0.000 0.229 148 R C 2.300 178.554 176.300 -0.077 0.000 1.120 148 R CA 1.681 57.559 56.100 -0.369 0.000 0.967 148 R CB -0.441 29.484 30.300 -0.625 0.000 0.862 148 R HN 0.367 nan 8.270 nan 0.000 0.436 149 L N 0.638 121.831 121.223 -0.049 0.000 2.017 149 L HA -0.207 4.259 4.340 0.210 0.000 0.208 149 L C 2.559 179.422 176.870 -0.012 0.000 1.073 149 L CA 1.481 56.319 54.840 -0.004 0.000 0.745 149 L CB -0.494 41.563 42.059 -0.004 0.000 0.894 149 L HN 0.243 nan 8.230 nan 0.000 0.432 150 Q N -0.684 119.092 119.800 -0.041 0.000 2.020 150 Q HA -0.200 4.266 4.340 0.210 0.000 0.202 150 Q C 2.404 178.366 176.000 -0.064 0.000 0.982 150 Q CA 1.376 57.149 55.803 -0.049 0.000 0.838 150 Q CB -0.139 28.567 28.738 -0.053 0.000 0.899 150 Q HN 0.454 nan 8.270 nan 0.000 0.423 151 M N 0.546 120.068 119.600 -0.129 0.000 2.080 151 M HA -0.154 4.452 4.480 0.210 0.000 0.260 151 M C 2.394 178.702 176.300 0.013 0.000 1.068 151 M CA 1.833 57.072 55.300 -0.102 0.000 1.109 151 M CB -0.674 31.831 32.600 -0.158 0.000 1.342 151 M HN 0.239 nan 8.290 nan 0.000 0.405 152 S N -0.913 114.842 115.700 0.092 0.000 2.501 152 S HA 0.023 4.619 4.470 0.210 0.000 0.220 152 S C 0.731 175.355 174.600 0.040 0.000 0.997 152 S CA 0.009 58.268 58.200 0.098 0.000 0.919 152 S CB -0.208 63.114 63.200 0.202 0.000 0.778 152 S HN 0.445 nan 8.310 nan 0.000 0.523 153 K N 1.173 121.587 120.400 0.023 0.000 3.077 153 K HA -0.155 4.291 4.320 0.210 0.000 0.264 153 K C 0.237 176.846 176.600 0.014 0.000 1.008 153 K CA 0.266 56.559 56.287 0.009 0.000 0.740 153 K CB -2.529 29.973 32.500 0.002 0.000 1.273 153 K HN 0.675 nan 8.250 nan 0.000 0.477 154 A N 1.100 123.936 122.820 0.026 0.000 2.531 154 A HA -0.008 4.438 4.320 0.210 0.000 0.236 154 A C 1.067 178.654 177.584 0.005 0.000 1.062 154 A CA 0.449 52.500 52.037 0.023 0.000 0.760 154 A CB 0.267 19.288 19.000 0.034 0.000 0.995 154 A HN 0.419 nan 8.150 nan 0.000 0.501 155 K N 0.432 120.834 120.400 0.003 0.000 2.354 155 K HA 0.368 4.815 4.320 0.210 0.000 0.194 155 K C 0.254 176.844 176.600 -0.017 0.000 1.038 155 K CA 0.881 57.164 56.287 -0.008 0.000 1.052 155 K CB 0.460 32.959 32.500 -0.001 0.000 0.861 155 K HN 0.783 nan 8.250 nan 0.000 0.535 156 A N 1.241 124.055 122.820 -0.010 0.000 2.572 156 A HA 0.677 5.124 4.320 0.210 0.000 0.295 156 A C -1.764 175.818 177.584 -0.004 0.000 1.072 156 A CA -0.676 51.352 52.037 -0.015 0.000 0.691 156 A CB 1.396 20.397 19.000 0.001 0.000 1.291 156 A HN 0.170 nan 8.150 nan 0.000 0.404 157 I N 1.284 121.852 120.570 -0.003 0.000 2.619 157 I HA 0.648 4.944 4.170 0.210 0.000 0.292 157 I C -1.608 174.569 176.117 0.100 0.000 1.100 157 I CA -0.815 60.513 61.300 0.047 0.000 1.043 157 I CB 2.076 40.121 38.000 0.076 0.000 1.239 157 I HN 0.380 nan 8.210 nan 0.000 0.420 158 V N 7.583 127.540 119.914 0.072 0.000 2.350 158 V HA 0.848 5.094 4.120 0.210 0.000 0.285 158 V C 0.051 176.177 176.094 0.053 0.000 1.014 158 V CA -0.159 62.165 62.300 0.040 0.000 0.831 158 V CB 0.912 32.658 31.823 -0.127 0.000 1.000 158 V HN 0.833 nan 8.190 nan 0.000 0.433 159 A N 3.875 126.762 122.820 0.111 0.000 2.485 159 A HA 1.019 5.465 4.320 0.210 0.000 0.292 159 A C 0.077 177.614 177.584 -0.078 0.000 1.147 159 A CA -0.087 51.967 52.037 0.027 0.000 0.750 159 A CB 1.942 20.977 19.000 0.058 0.000 1.331 159 A HN 0.923 nan 8.150 nan 0.000 0.419 160 G N -1.199 107.541 108.800 -0.100 0.000 2.938 160 G HA2 0.476 4.562 3.960 0.210 0.000 0.258 160 G HA3 0.476 4.562 3.960 0.210 0.000 0.258 160 G C -0.382 174.414 174.900 -0.173 0.000 1.356 160 G CA -0.146 44.885 45.100 -0.115 0.000 1.052 160 G HN 0.490 nan 8.290 nan 0.000 0.550 161 D N -0.445 119.878 120.400 -0.128 0.000 2.263 161 D HA -0.062 4.704 4.640 0.210 0.000 0.208 161 D C 2.124 178.362 176.300 -0.103 0.000 0.971 161 D CA 0.917 54.838 54.000 -0.132 0.000 0.867 161 D CB 0.263 41.018 40.800 -0.074 0.000 0.929 161 D HN 0.473 nan 8.370 nan 0.000 0.492 162 E N -0.056 120.101 120.200 -0.072 0.000 2.047 162 E HA -0.113 4.363 4.350 0.210 0.000 0.191 162 E C 2.070 178.640 176.600 -0.049 0.000 0.987 162 E CA 0.946 57.319 56.400 -0.044 0.000 0.799 162 E CB 0.105 29.792 29.700 -0.022 0.000 0.752 162 E HN 0.291 nan 8.360 nan 0.000 0.449 163 V N -1.485 118.392 119.914 -0.062 0.000 3.528 163 V HA 0.273 4.520 4.120 0.210 0.000 0.294 163 V C 1.681 177.746 176.094 -0.049 0.000 1.404 163 V CA -0.153 62.126 62.300 -0.036 0.000 1.065 163 V CB -0.180 31.640 31.823 -0.006 0.000 0.904 163 V HN 0.185 nan 8.190 nan 0.000 0.435 164 I N 0.543 121.018 120.570 -0.158 0.000 2.264 164 I HA -0.267 4.029 4.170 0.210 0.000 0.248 164 I C 2.518 178.606 176.117 -0.049 0.000 1.111 164 I CA 2.138 63.275 61.300 -0.272 0.000 1.382 164 I CB 0.133 37.784 38.000 -0.583 0.000 1.060 164 I HN 0.427 nan 8.210 nan 0.000 0.418 165 Q N 0.242 120.017 119.800 -0.042 0.000 2.046 165 Q HA -0.288 4.179 4.340 0.210 0.000 0.200 165 Q C 2.113 178.145 176.000 0.053 0.000 0.975 165 Q CA 2.025 57.837 55.803 0.016 0.000 0.836 165 Q CB -0.034 28.701 28.738 -0.004 0.000 0.896 165 Q HN 0.499 nan 8.270 nan 0.000 0.428 166 E N -0.685 119.537 120.200 0.035 0.000 2.049 166 E HA -0.220 4.257 4.350 0.210 0.000 0.198 166 E C 1.870 178.519 176.600 0.081 0.000 1.007 166 E CA 1.740 58.166 56.400 0.044 0.000 0.809 166 E CB -0.051 29.666 29.700 0.027 0.000 0.749 166 E HN 0.143 nan 8.360 nan 0.000 0.450 167 V N 1.275 121.267 119.914 0.130 0.000 2.295 167 V HA -0.268 3.979 4.120 0.210 0.000 0.246 167 V C 1.656 177.863 176.094 0.190 0.000 1.049 167 V CA 2.134 64.548 62.300 0.191 0.000 1.024 167 V CB -0.505 31.537 31.823 0.365 0.000 0.648 167 V HN 0.306 nan 8.190 nan 0.000 0.447 168 D N -0.332 120.215 120.400 0.246 0.000 2.218 168 D HA -0.134 4.632 4.640 0.210 0.000 0.204 168 D C 2.237 178.601 176.300 0.107 0.000 0.976 168 D CA 1.566 55.685 54.000 0.198 0.000 0.853 168 D CB -0.340 40.608 40.800 0.247 0.000 0.939 168 D HN 0.389 nan 8.370 nan 0.000 0.481 169 T N -0.103 114.503 114.554 0.087 0.000 2.803 169 T HA -0.112 4.365 4.350 0.210 0.000 0.269 169 T C 1.905 176.632 174.700 0.046 0.000 1.052 169 T CA 1.548 63.682 62.100 0.056 0.000 1.136 169 T CB 0.072 68.967 68.868 0.045 0.000 0.864 169 T HN 0.224 nan 8.240 nan 0.000 0.467 170 V N -1.861 118.083 119.914 0.050 0.000 3.556 170 V HA 0.660 4.906 4.120 0.210 0.000 0.287 170 V C 2.228 178.337 176.094 0.025 0.000 1.422 170 V CA 0.361 62.682 62.300 0.035 0.000 1.038 170 V CB -0.517 31.327 31.823 0.035 0.000 0.850 170 V HN 0.282 nan 8.190 nan 0.000 0.437 171 A N 2.393 125.229 122.820 0.025 0.000 1.908 171 A HA -0.184 4.262 4.320 0.210 0.000 0.218 171 A C 2.493 180.068 177.584 -0.015 0.000 1.181 171 A CA 2.657 54.691 52.037 -0.006 0.000 0.627 171 A CB -1.036 17.944 19.000 -0.034 0.000 0.818 171 A HN 1.143 nan 8.150 nan 0.000 0.445 172 S N -0.105 115.591 115.700 -0.006 0.000 2.469 172 S HA -0.135 4.461 4.470 0.210 0.000 0.238 172 S C 1.161 175.758 174.600 -0.004 0.000 0.998 172 S CA 1.343 59.538 58.200 -0.008 0.000 0.957 172 S CB -0.426 62.773 63.200 -0.001 0.000 0.764 172 S HN 0.690 nan 8.310 nan 0.000 0.514 173 E N -0.166 120.035 120.200 0.001 0.000 2.476 173 E HA 0.167 4.643 4.350 0.210 0.000 0.191 173 E C -0.657 175.942 176.600 -0.002 0.000 1.064 173 E CA -0.227 56.175 56.400 0.003 0.000 0.866 173 E CB 0.135 29.841 29.700 0.010 0.000 0.952 173 E HN 0.475 nan 8.360 nan 0.000 0.492 174 C N 1.647 120.942 119.300 -0.009 0.000 2.492 174 C HA 0.247 4.833 4.460 0.210 0.000 0.284 174 C C -1.583 173.397 174.990 -0.018 0.000 1.082 174 C CA -1.433 57.577 59.018 -0.013 0.000 1.555 174 C CB 0.246 27.977 27.740 -0.015 0.000 1.798 174 C HN 0.261 nan 8.230 nan 0.000 0.413 175 P HA -0.039 nan 4.420 nan 0.000 0.226 175 P C 1.366 178.656 177.300 -0.017 0.000 1.153 175 P CA 1.141 64.232 63.100 -0.015 0.000 0.777 175 P CB 0.178 31.872 31.700 -0.010 0.000 0.794 176 S N -0.712 114.979 115.700 -0.015 0.000 2.527 176 S HA 0.031 4.628 4.470 0.210 0.000 0.222 176 S C 0.750 175.338 174.600 -0.021 0.000 0.985 176 S CA -0.152 58.040 58.200 -0.014 0.000 0.921 176 S CB -0.591 62.604 63.200 -0.008 0.000 0.772 176 S HN 0.077 nan 8.310 nan 0.000 0.529 177 L N 2.595 123.801 121.223 -0.029 0.000 2.369 177 L HA 0.300 4.766 4.340 0.210 0.000 0.279 177 L C 1.019 177.853 176.870 -0.061 0.000 1.108 177 L CA 0.220 55.033 54.840 -0.045 0.000 0.852 177 L CB 0.487 42.513 42.059 -0.056 0.000 1.169 177 L HN -0.070 nan 8.230 nan 0.000 0.452 178 R N 4.200 124.665 120.500 -0.059 0.000 2.164 178 R HA 0.336 4.802 4.340 0.210 0.000 0.198 178 R C -0.090 176.155 176.300 -0.093 0.000 1.028 178 R CA 0.070 56.131 56.100 -0.064 0.000 1.083 178 R CB 0.477 30.753 30.300 -0.039 0.000 1.026 178 R HN 0.513 nan 8.270 nan 0.000 0.514 179 I N 2.455 122.971 120.570 -0.090 0.000 2.378 179 I HA 0.301 4.597 4.170 0.210 0.000 0.291 179 I C -0.952 175.070 176.117 -0.159 0.000 0.992 179 I CA -0.525 60.716 61.300 -0.099 0.000 1.154 179 I CB 1.790 39.767 38.000 -0.037 0.000 1.315 179 I HN 0.105 nan 8.210 nan 0.000 0.448 180 K N 7.392 127.633 120.400 -0.264 0.000 2.535 180 K HA 0.591 5.037 4.320 0.210 0.000 0.253 180 K C -1.114 175.446 176.600 -0.066 0.000 0.953 180 K CA -0.569 55.436 56.287 -0.471 0.000 0.863 180 K CB 2.372 34.045 32.500 -1.378 0.000 1.111 180 K HN 0.442 nan 8.250 nan 0.000 0.431 181 L N 4.235 125.598 121.223 0.235 0.000 2.305 181 L HA 0.420 4.886 4.340 0.210 0.000 0.284 181 L C -0.950 176.196 176.870 0.460 0.000 1.013 181 L CA -1.163 53.875 54.840 0.330 0.000 0.819 181 L CB 1.286 43.478 42.059 0.222 0.000 1.227 181 L HN 0.388 nan 8.230 nan 0.000 0.417 182 L N 5.046 126.531 121.223 0.436 0.000 2.296 182 L HA 0.509 4.975 4.340 0.210 0.000 0.286 182 L C -0.663 176.287 176.870 0.134 0.000 1.023 182 L CA -0.220 54.732 54.840 0.187 0.000 0.812 182 L CB 1.811 43.887 42.059 0.029 0.000 1.223 182 L HN 0.238 nan 8.230 nan 0.000 0.421 183 V N 5.073 125.009 119.914 0.036 0.000 2.318 183 V HA 0.714 4.961 4.120 0.210 0.000 0.271 183 V C 0.068 176.175 176.094 0.021 0.000 1.030 183 V CA 0.047 62.382 62.300 0.058 0.000 0.844 183 V CB 0.446 32.250 31.823 -0.032 0.000 1.015 183 V HN 0.895 nan 8.190 nan 0.000 0.460 184 S N 2.878 118.605 115.700 0.045 0.000 2.578 184 S HA 0.361 4.957 4.470 0.210 0.000 0.272 184 S C 0.347 174.963 174.600 0.027 0.000 1.145 184 S CA -0.556 57.651 58.200 0.011 0.000 0.835 184 S CB 1.981 65.161 63.200 -0.034 0.000 1.104 184 S HN 0.616 nan 8.310 nan 0.000 0.458 185 E N 1.196 121.407 120.200 0.018 0.000 2.216 185 E HA 0.078 4.554 4.350 0.210 0.000 0.192 185 E C -0.024 176.585 176.600 0.015 0.000 0.988 185 E CA 0.878 57.291 56.400 0.021 0.000 0.834 185 E CB -0.008 29.705 29.700 0.022 0.000 0.772 185 E HN 0.465 nan 8.360 nan 0.000 0.479 186 K N 0.454 120.857 120.400 0.004 0.000 2.098 186 K HA 0.329 4.775 4.320 0.210 0.000 0.257 186 K C 0.204 176.810 176.600 0.010 0.000 0.999 186 K CA -0.254 56.034 56.287 0.002 0.000 0.924 186 K CB 1.271 33.762 32.500 -0.014 0.000 1.028 186 K HN -0.215 nan 8.250 nan 0.000 0.466 187 S N -0.159 115.554 115.700 0.022 0.000 2.690 187 S HA 0.537 5.133 4.470 0.210 0.000 0.291 187 S C -1.148 173.478 174.600 0.043 0.000 1.138 187 S CA -0.748 57.479 58.200 0.045 0.000 1.013 187 S CB 1.298 64.529 63.200 0.052 0.000 1.053 187 S HN 0.671 nan 8.310 nan 0.000 0.539 188 C N 1.848 121.200 119.300 0.087 0.000 2.985 188 C HA 0.431 5.017 4.460 0.210 0.000 0.332 188 C C -1.366 173.743 174.990 0.199 0.000 1.164 188 C CA -0.920 58.161 59.018 0.105 0.000 1.347 188 C CB 0.919 28.671 27.740 0.020 0.000 1.764 188 C HN 0.858 nan 8.230 nan 0.000 0.489 189 D N 1.794 122.291 120.400 0.161 0.000 2.458 189 D HA 0.428 5.195 4.640 0.210 0.000 0.243 189 D C 1.249 177.677 176.300 0.214 0.000 1.146 189 D CA 2.346 56.435 54.000 0.148 0.000 0.877 189 D CB 1.059 41.917 40.800 0.098 0.000 1.176 189 D HN 1.397 nan 8.370 nan 0.000 0.461 190 G N 2.200 111.075 108.800 0.125 0.000 2.195 190 G HA2 -0.264 3.823 3.960 0.210 0.000 0.246 190 G HA3 -0.264 3.823 3.960 0.210 0.000 0.246 190 G C -0.226 174.574 174.900 -0.167 0.000 0.984 190 G CA -0.129 44.971 45.100 -0.001 0.000 0.633 190 G HN 0.434 nan 8.290 nan 0.000 0.525 191 W N 0.848 122.162 121.300 0.023 0.000 2.587 191 W HA 0.754 5.539 4.660 0.210 0.000 0.324 191 W C 0.607 177.147 176.519 0.036 0.000 1.040 191 W CA -1.052 56.311 57.345 0.030 0.000 1.222 191 W CB 0.881 30.359 29.460 0.031 0.000 1.381 191 W HN 0.053 nan 8.180 nan 0.000 0.483 192 L N 3.497 124.838 121.223 0.197 0.000 2.461 192 L HA 0.101 4.567 4.340 0.210 0.000 0.272 192 L C 0.699 177.700 176.870 0.218 0.000 1.197 192 L CA -0.202 54.735 54.840 0.162 0.000 0.836 192 L CB 0.298 42.425 42.059 0.113 0.000 1.105 192 L HN 0.392 nan 8.230 nan 0.000 0.477 193 N N 1.756 120.549 118.700 0.155 0.000 2.469 193 N HA 0.019 4.886 4.740 0.210 0.000 0.239 193 N C 0.390 175.984 175.510 0.140 0.000 1.053 193 N CA -0.086 53.052 53.050 0.146 0.000 0.937 193 N CB 0.533 39.073 38.487 0.088 0.000 1.163 193 N HN 0.499 nan 8.380 nan 0.000 0.509 194 F N 4.778 124.766 119.950 0.063 0.000 2.051 194 F HA -0.070 4.583 4.527 0.211 0.000 0.296 194 F C 1.800 177.619 175.800 0.032 0.000 1.122 194 F CA 1.615 59.642 58.000 0.046 0.000 1.201 194 F CB 0.151 39.178 39.000 0.046 0.000 0.978 194 F HN 0.444 nan 8.300 nan 0.000 0.472 195 K N 0.014 120.467 120.400 0.089 0.000 2.113 195 K HA -0.225 4.221 4.320 0.210 0.000 0.208 195 K C 2.349 178.882 176.600 -0.112 0.000 1.047 195 K CA 1.766 58.037 56.287 -0.028 0.000 0.928 195 K CB -0.381 32.166 32.500 0.078 0.000 0.716 195 K HN 0.200 nan 8.250 nan 0.000 0.446 196 K N 1.457 121.818 120.400 -0.066 0.000 2.062 196 K HA -0.004 4.442 4.320 0.210 0.000 0.205 196 K C 2.078 178.616 176.600 -0.102 0.000 1.051 196 K CA 0.630 56.881 56.287 -0.061 0.000 0.941 196 K CB -0.558 31.931 32.500 -0.018 0.000 0.719 196 K HN 0.214 nan 8.250 nan 0.000 0.440 197 L N 0.448 121.589 121.223 -0.135 0.000 2.141 197 L HA -0.010 4.456 4.340 0.210 0.000 0.209 197 L C 2.636 179.378 176.870 -0.213 0.000 1.094 197 L CA 1.098 55.852 54.840 -0.142 0.000 0.763 197 L CB -0.516 41.474 42.059 -0.115 0.000 0.908 197 L HN 0.236 nan 8.230 nan 0.000 0.437 198 L N 0.397 121.394 121.223 -0.378 0.000 1.970 198 L HA -0.251 4.215 4.340 0.210 0.000 0.212 198 L C 2.106 178.865 176.870 -0.185 0.000 1.071 198 L CA 1.972 56.580 54.840 -0.388 0.000 0.751 198 L CB -0.613 41.090 42.059 -0.593 0.000 0.889 198 L HN 0.197 nan 8.230 nan 0.000 0.432 199 N N -0.436 118.177 118.700 -0.145 0.000 2.272 199 N HA -0.196 4.670 4.740 0.210 0.000 0.185 199 N C 1.532 177.004 175.510 -0.064 0.000 1.014 199 N CA 1.435 54.436 53.050 -0.081 0.000 0.870 199 N CB -0.031 38.417 38.487 -0.063 0.000 0.975 199 N HN 0.524 nan 8.380 nan 0.000 0.433 200 E N -0.522 119.635 120.200 -0.072 0.000 2.435 200 E HA 0.140 4.616 4.350 0.210 0.000 0.195 200 E C 0.145 176.718 176.600 -0.044 0.000 1.029 200 E CA -0.078 56.292 56.400 -0.050 0.000 0.865 200 E CB 0.265 29.937 29.700 -0.046 0.000 0.833 200 E HN 0.306 nan 8.360 nan 0.000 0.510 201 A N 1.176 123.963 122.820 -0.055 0.000 2.322 201 A HA 0.263 4.709 4.320 0.210 0.000 0.269 201 A C 0.276 177.849 177.584 -0.017 0.000 1.094 201 A CA -0.369 51.645 52.037 -0.038 0.000 0.807 201 A CB 0.959 19.927 19.000 -0.053 0.000 1.047 201 A HN 0.078 nan 8.150 nan 0.000 0.487 202 S N -0.252 115.447 115.700 -0.002 0.000 2.560 202 S HA 0.177 4.773 4.470 0.210 0.000 0.284 202 S C 1.504 176.119 174.600 0.025 0.000 1.327 202 S CA 0.278 58.484 58.200 0.010 0.000 1.055 202 S CB 0.197 63.405 63.200 0.013 0.000 0.868 202 S HN 1.123 nan 8.310 nan 0.000 0.506 203 T N 1.325 115.895 114.554 0.028 0.000 3.148 203 T HA 0.119 4.595 4.350 0.210 0.000 0.253 203 T C 0.547 175.287 174.700 0.066 0.000 1.134 203 T CA 0.156 62.282 62.100 0.044 0.000 1.051 203 T CB -0.341 68.549 68.868 0.037 0.000 0.959 203 T HN 0.492 nan 8.240 nan 0.000 0.525 204 T N 2.848 117.442 114.554 0.066 0.000 2.749 204 T HA 0.327 4.803 4.350 0.210 0.000 0.287 204 T C -0.957 173.821 174.700 0.129 0.000 0.970 204 T CA -0.587 61.566 62.100 0.088 0.000 0.980 204 T CB 0.824 69.724 68.868 0.053 0.000 0.924 204 T HN 0.410 nan 8.240 nan 0.000 0.456 205 H N 2.489 121.600 119.070 0.067 0.000 2.600 205 H HA 0.267 4.950 4.556 0.210 0.000 0.357 205 H C -0.832 174.598 175.328 0.170 0.000 1.106 205 H CA -0.561 55.532 56.048 0.075 0.000 1.193 205 H CB 1.188 30.986 29.762 0.060 0.000 1.594 205 H HN 0.698 nan 8.280 nan 0.000 0.526 206 H N 3.621 122.329 119.070 -0.604 0.000 2.864 206 H HA 0.047 4.729 4.556 0.211 0.000 0.281 206 H C 0.244 175.312 175.328 -0.434 0.000 1.093 206 H CA -0.372 55.440 56.048 -0.393 0.000 1.453 206 H CB 0.439 30.038 29.762 -0.271 0.000 1.462 206 H HN 0.398 nan 8.280 nan 0.000 0.480 207 C N 5.514 124.801 119.300 -0.021 0.000 2.648 207 C HA 0.050 4.636 4.460 0.210 0.000 0.419 207 C C 0.794 175.796 174.990 0.020 0.000 1.352 207 C CA -0.600 58.477 59.018 0.099 0.000 1.816 207 C CB -0.838 26.944 27.740 0.070 0.000 2.598 207 C HN 0.551 nan 8.230 nan 0.000 0.598 208 V N 7.307 127.262 119.914 0.069 0.000 2.740 208 V HA 0.068 4.314 4.120 0.210 0.000 0.303 208 V C 0.792 176.843 176.094 -0.072 0.000 1.054 208 V CA 0.489 62.791 62.300 0.003 0.000 1.106 208 V CB 0.739 32.578 31.823 0.028 0.000 0.957 208 V HN 0.832 nan 8.190 nan 0.000 0.486 209 E N 3.003 123.158 120.200 -0.076 0.000 1.972 209 E HA 0.104 4.580 4.350 0.210 0.000 0.292 209 E C 0.420 176.943 176.600 -0.128 0.000 1.193 209 E CA -0.226 56.116 56.400 -0.096 0.000 1.228 209 E CB -0.119 29.541 29.700 -0.066 0.000 1.167 209 E HN 0.874 nan 8.360 nan 0.000 0.479 210 T N -1.104 113.305 114.554 -0.241 0.000 2.926 210 T HA 0.279 4.755 4.350 0.210 0.000 0.307 210 T C 0.810 175.379 174.700 -0.219 0.000 1.059 210 T CA -0.814 61.059 62.100 -0.378 0.000 1.122 210 T CB 1.520 69.731 68.868 -1.095 0.000 0.972 210 T HN 0.247 nan 8.240 nan 0.000 0.545 211 G N 1.047 109.791 108.800 -0.094 0.000 2.444 211 G HA2 0.380 4.467 3.960 0.210 0.000 0.268 211 G HA3 0.380 4.467 3.960 0.210 0.000 0.268 211 G C 0.938 175.909 174.900 0.118 0.000 1.203 211 G CA -0.768 44.344 45.100 0.020 0.000 0.835 211 G HN 0.734 nan 8.290 nan 0.000 0.543 212 S N 0.670 116.452 115.700 0.137 0.000 2.392 212 S HA -0.151 4.446 4.470 0.210 0.000 0.232 212 S C 2.056 176.757 174.600 0.167 0.000 1.041 212 S CA 1.352 59.660 58.200 0.181 0.000 1.026 212 S CB -0.046 63.212 63.200 0.096 0.000 0.845 212 S HN 0.645 nan 8.310 nan 0.000 0.465 213 Q N 0.352 120.219 119.800 0.113 0.000 2.282 213 Q HA 0.258 4.724 4.340 0.210 0.000 0.206 213 Q C 0.418 176.471 176.000 0.089 0.000 0.878 213 Q CA -0.024 55.819 55.803 0.067 0.000 0.944 213 Q CB 0.091 28.838 28.738 0.014 0.000 1.100 213 Q HN 0.649 nan 8.270 nan 0.000 0.509 214 E N 1.004 121.312 120.200 0.179 0.000 2.373 214 E HA 0.305 4.781 4.350 0.210 0.000 0.267 214 E C -0.604 176.118 176.600 0.203 0.000 1.032 214 E CA -0.240 56.284 56.400 0.206 0.000 0.889 214 E CB 0.758 30.609 29.700 0.253 0.000 0.984 214 E HN 0.160 nan 8.360 nan 0.000 0.425 215 A N 3.475 126.338 122.820 0.072 0.000 2.546 215 A HA 0.040 4.486 4.320 0.210 0.000 0.243 215 A C 0.753 178.222 177.584 -0.193 0.000 1.063 215 A CA 0.622 52.621 52.037 -0.063 0.000 0.757 215 A CB 0.703 19.662 19.000 -0.069 0.000 0.991 215 A HN 0.646 nan 8.150 nan 0.000 0.503 216 S N 0.993 116.424 115.700 -0.448 0.000 2.665 216 S HA 0.537 5.133 4.470 0.210 0.000 0.240 216 S C 0.540 174.713 174.600 -0.711 0.000 1.081 216 S CA 0.850 58.597 58.200 -0.755 0.000 0.887 216 S CB 0.018 62.511 63.200 -1.179 0.000 0.805 216 S HN 1.724 nan 8.310 nan 0.000 0.486 217 A N 0.803 123.244 122.820 -0.632 0.000 2.475 217 A HA 0.784 5.231 4.320 0.210 0.000 0.301 217 A C -1.430 175.948 177.584 -0.343 0.000 1.059 217 A CA -0.593 50.946 52.037 -0.830 0.000 0.710 217 A CB 1.117 19.552 19.000 -0.941 0.000 1.288 217 A HN 0.399 nan 8.150 nan 0.000 0.408 218 I N 1.167 121.547 120.570 -0.317 0.000 2.436 218 I HA 0.380 4.676 4.170 0.210 0.000 0.289 218 I C -1.531 174.498 176.117 -0.146 0.000 1.010 218 I CA -0.379 60.822 61.300 -0.164 0.000 1.098 218 I CB 1.779 39.651 38.000 -0.214 0.000 1.266 218 I HN 0.672 nan 8.210 nan 0.000 0.434 219 Y N 5.396 125.708 120.300 0.020 0.000 2.328 219 Y HA 0.424 5.102 4.550 0.214 0.000 0.336 219 Y C -0.259 175.729 175.900 0.146 0.000 0.960 219 Y CA -0.517 57.682 58.100 0.166 0.000 1.134 219 Y CB 1.417 39.999 38.460 0.202 0.000 1.166 219 Y HN 0.327 nan 8.280 nan 0.000 0.464 220 F N 1.853 121.986 119.950 0.306 0.000 2.484 220 F HA 0.314 4.968 4.527 0.211 0.000 0.360 220 F C 0.789 176.768 175.800 0.299 0.000 1.101 220 F CA 0.487 58.659 58.000 0.288 0.000 1.251 220 F CB 0.998 40.160 39.000 0.270 0.000 1.132 220 F HN 0.263 nan 8.300 nan 0.000 0.570 221 T N 2.729 117.519 114.554 0.394 0.000 2.916 221 T HA 0.385 4.862 4.350 0.210 0.000 0.298 221 T C -0.569 174.259 174.700 0.212 0.000 1.031 221 T CA -0.634 61.634 62.100 0.281 0.000 0.993 221 T CB 0.809 69.822 68.868 0.241 0.000 1.045 221 T HN 0.515 nan 8.240 nan 0.000 0.454 222 S N 2.168 117.961 115.700 0.156 0.000 2.580 222 S HA 0.665 5.261 4.470 0.210 0.000 0.274 222 S C 0.570 175.207 174.600 0.063 0.000 1.329 222 S CA -0.506 57.756 58.200 0.103 0.000 1.036 222 S CB 1.083 64.336 63.200 0.088 0.000 0.919 222 S HN 0.936 nan 8.310 nan 0.000 0.515 223 G N -0.037 108.781 108.800 0.031 0.000 2.600 223 G HA2 0.433 4.520 3.960 0.210 0.000 0.303 223 G HA3 0.433 4.520 3.960 0.210 0.000 0.303 223 G C 0.663 175.564 174.900 0.001 0.000 1.253 223 G CA -0.429 44.673 45.100 0.003 0.000 0.974 223 G HN 0.579 nan 8.290 nan 0.000 0.483 224 T N -0.956 113.593 114.554 -0.007 0.000 2.849 224 T HA 0.013 4.490 4.350 0.210 0.000 0.270 224 T C 1.096 175.792 174.700 -0.007 0.000 1.066 224 T CA 1.993 64.089 62.100 -0.007 0.000 1.130 224 T CB -0.415 68.443 68.868 -0.016 0.000 0.864 224 T HN 1.171 nan 8.240 nan 0.000 0.481 225 S N -1.724 113.970 115.700 -0.011 0.000 2.570 225 S HA 0.663 5.259 4.470 0.210 0.000 0.270 225 S C 0.092 174.688 174.600 -0.007 0.000 1.149 225 S CA -0.097 58.099 58.200 -0.008 0.000 0.837 225 S CB 1.515 64.710 63.200 -0.008 0.000 1.124 225 S HN 1.021 nan 8.310 nan 0.000 0.465 226 G N 0.615 109.414 108.800 -0.003 0.000 2.681 226 G HA2 -0.068 4.018 3.960 0.210 0.000 0.220 226 G HA3 -0.068 4.018 3.960 0.210 0.000 0.220 226 G C -0.912 173.986 174.900 -0.003 0.000 1.353 226 G CA -0.295 44.808 45.100 0.005 0.000 0.872 226 G HN 1.124 nan 8.290 nan 0.000 0.557 227 L N 0.751 121.983 121.223 0.014 0.000 2.365 227 L HA 0.542 5.008 4.340 0.210 0.000 0.267 227 L C -1.833 175.084 176.870 0.077 0.000 1.033 227 L CA -2.034 52.779 54.840 -0.044 0.000 0.802 227 L CB 1.427 43.376 42.059 -0.184 0.000 1.267 227 L HN 0.377 nan 8.230 nan 0.000 0.457 228 P HA 0.122 nan 4.420 nan 0.000 0.268 228 P C -1.236 176.320 177.300 0.426 0.000 1.204 228 P CA -0.035 63.230 63.100 0.276 0.000 0.768 228 P CB 0.442 32.352 31.700 0.351 0.000 0.842 229 K N 2.121 122.664 120.400 0.239 0.000 2.106 229 K HA 0.518 4.965 4.320 0.210 0.000 0.246 229 K C 0.072 176.741 176.600 0.115 0.000 0.987 229 K CA -0.694 55.675 56.287 0.138 0.000 0.904 229 K CB 0.856 33.268 32.500 -0.146 0.000 1.071 229 K HN 0.400 nan 8.250 nan 0.000 0.453 230 M N 2.016 121.610 119.600 -0.008 0.000 2.069 230 M HA 0.228 4.835 4.480 0.210 0.000 0.349 230 M C -0.570 175.786 176.300 0.092 0.000 1.194 230 M CA -0.502 54.637 55.300 -0.267 0.000 1.081 230 M CB 1.342 33.689 32.600 -0.422 0.000 1.500 230 M HN 0.628 nan 8.290 nan 0.000 0.438 231 A N 3.723 126.638 122.820 0.157 0.000 2.302 231 A HA 0.319 4.766 4.320 0.210 0.000 0.295 231 A C -0.243 177.427 177.584 0.143 0.000 1.235 231 A CA -0.423 51.777 52.037 0.271 0.000 0.876 231 A CB 0.205 19.314 19.000 0.183 0.000 1.133 231 A HN 0.799 nan 8.150 nan 0.000 0.533 232 E N 2.629 122.847 120.200 0.030 0.000 2.156 232 E HA 0.312 4.788 4.350 0.210 0.000 0.279 232 E C -0.979 175.510 176.600 -0.185 0.000 0.965 232 E CA -0.504 55.835 56.400 -0.103 0.000 0.789 232 E CB 0.560 30.151 29.700 -0.182 0.000 1.098 232 E HN 0.804 nan 8.360 nan 0.000 0.397 233 H N 1.529 120.566 119.070 -0.056 0.000 2.529 233 H HA 0.217 4.897 4.556 0.208 0.000 0.348 233 H C 0.005 175.244 175.328 -0.148 0.000 1.152 233 H CA -0.483 55.525 56.048 -0.067 0.000 1.202 233 H CB 2.005 31.744 29.762 -0.038 0.000 1.562 233 H HN 0.619 nan 8.280 nan 0.000 0.515 234 S N 1.594 117.310 115.700 0.027 0.000 2.669 234 S HA 0.079 4.675 4.470 0.210 0.000 0.270 234 S C 1.042 175.635 174.600 -0.012 0.000 1.225 234 S CA -0.505 57.689 58.200 -0.009 0.000 0.991 234 S CB 0.532 63.764 63.200 0.054 0.000 0.987 234 S HN 0.552 nan 8.310 nan 0.000 0.552 235 Y N 1.004 121.391 120.300 0.144 0.000 2.207 235 Y HA -0.163 4.513 4.550 0.210 0.000 0.287 235 Y C 3.172 179.261 175.900 0.316 0.000 1.156 235 Y CA 1.872 60.126 58.100 0.257 0.000 1.182 235 Y CB -0.677 37.950 38.460 0.278 0.000 0.979 235 Y HN 0.853 nan 8.280 nan 0.000 0.521 236 S N -1.182 114.694 115.700 0.293 0.000 2.395 236 S HA -0.152 4.445 4.470 0.210 0.000 0.225 236 S C 2.155 176.760 174.600 0.009 0.000 1.027 236 S CA 0.758 58.981 58.200 0.039 0.000 0.965 236 S CB -0.933 62.248 63.200 -0.032 0.000 0.812 236 S HN 0.472 nan 8.310 nan 0.000 0.482 237 S N 1.977 117.720 115.700 0.072 0.000 2.423 237 S HA 0.096 4.692 4.470 0.210 0.000 0.231 237 S C 1.779 176.407 174.600 0.047 0.000 1.014 237 S CA 0.871 59.132 58.200 0.102 0.000 0.965 237 S CB -0.711 62.627 63.200 0.229 0.000 0.785 237 S HN 0.534 nan 8.310 nan 0.000 0.495 238 L N 0.643 121.878 121.223 0.020 0.000 2.185 238 L HA 0.325 4.791 4.340 0.210 0.000 0.198 238 L C 3.027 179.919 176.870 0.038 0.000 1.079 238 L CA 0.890 55.700 54.840 -0.049 0.000 0.780 238 L CB -1.121 40.911 42.059 -0.045 0.000 0.955 238 L HN 0.452 nan 8.230 nan 0.000 0.462 239 G N -0.054 108.864 108.800 0.197 0.000 2.395 239 G HA2 -0.187 3.899 3.960 0.210 0.000 0.214 239 G HA3 -0.187 3.899 3.960 0.210 0.000 0.214 239 G C 1.511 176.610 174.900 0.331 0.000 1.177 239 G CA 0.330 45.725 45.100 0.492 0.000 0.794 239 G HN 0.099 nan 8.290 nan 0.000 0.532 240 L N 0.895 121.946 121.223 -0.286 0.000 2.056 240 L HA 0.103 4.570 4.340 0.210 0.000 0.207 240 L C 2.609 179.381 176.870 -0.163 0.000 1.078 240 L CA 2.068 56.575 54.840 -0.555 0.000 0.749 240 L CB -0.582 41.004 42.059 -0.788 0.000 0.901 240 L HN 0.211 nan 8.230 nan 0.000 0.433 241 K N 0.082 120.421 120.400 -0.102 0.000 2.057 241 K HA -0.077 4.369 4.320 0.210 0.000 0.207 241 K C 1.962 178.548 176.600 -0.024 0.000 1.049 241 K CA 1.810 58.048 56.287 -0.082 0.000 0.931 241 K CB -0.638 31.809 32.500 -0.087 0.000 0.714 241 K HN 0.340 nan 8.250 nan 0.000 0.440 242 A N 0.692 123.538 122.820 0.044 0.000 1.930 242 A HA -0.126 4.320 4.320 0.210 0.000 0.217 242 A C 2.125 179.828 177.584 0.198 0.000 1.175 242 A CA 1.771 53.875 52.037 0.112 0.000 0.627 242 A CB -0.554 18.508 19.000 0.103 0.000 0.815 242 A HN 0.436 nan 8.150 nan 0.000 0.443 243 K N -0.904 119.641 120.400 0.242 0.000 2.063 243 K HA -0.130 4.316 4.320 0.210 0.000 0.208 243 K C 1.895 178.583 176.600 0.146 0.000 1.048 243 K CA 1.999 58.431 56.287 0.241 0.000 0.928 243 K CB -0.229 32.401 32.500 0.216 0.000 0.713 243 K HN 0.482 nan 8.250 nan 0.000 0.442 244 M N 0.312 119.956 119.600 0.072 0.000 2.447 244 M HA -0.076 4.531 4.480 0.210 0.000 0.264 244 M C 0.918 177.249 176.300 0.051 0.000 1.095 244 M CA 0.969 56.292 55.300 0.038 0.000 1.125 244 M CB 0.348 32.933 32.600 -0.024 0.000 1.389 244 M HN 0.053 nan 8.290 nan 0.000 0.459 245 D N 0.818 121.260 120.400 0.069 0.000 2.305 245 D HA 0.129 4.895 4.640 0.210 0.000 0.206 245 D C 0.580 177.049 176.300 0.281 0.000 0.974 245 D CA 0.299 54.372 54.000 0.122 0.000 0.871 245 D CB -0.079 40.765 40.800 0.073 0.000 0.947 245 D HN 0.200 nan 8.370 nan 0.000 0.516 246 A N 0.070 123.030 122.820 0.234 0.000 2.580 246 A HA 0.349 4.795 4.320 0.210 0.000 0.244 246 A C 1.563 179.261 177.584 0.191 0.000 1.045 246 A CA 1.174 53.349 52.037 0.229 0.000 0.761 246 A CB -0.202 18.936 19.000 0.230 0.000 0.962 246 A HN 0.405 nan 8.150 nan 0.000 0.512 247 G N 1.650 110.527 108.800 0.129 0.000 2.238 247 G HA2 -0.279 3.807 3.960 0.210 0.000 0.217 247 G HA3 -0.279 3.807 3.960 0.210 0.000 0.217 247 G C 1.034 175.982 174.900 0.079 0.000 0.996 247 G CA 0.795 45.945 45.100 0.083 0.000 0.632 247 G HN 1.672 nan 8.290 nan 0.000 0.503 248 W N 2.401 123.725 121.300 0.039 0.000 2.331 248 W HA -0.145 4.652 4.660 0.228 0.000 0.291 248 W C 1.770 178.307 176.519 0.031 0.000 1.214 248 W CA 2.651 60.012 57.345 0.026 0.000 1.228 248 W CB -1.604 27.861 29.460 0.008 0.000 1.135 248 W HN 0.645 nan 8.180 nan 0.000 0.537 249 T N -1.668 112.419 114.554 -0.780 0.000 2.881 249 T HA 0.151 4.627 4.350 0.210 0.000 0.270 249 T C 1.935 176.453 174.700 -0.302 0.000 1.068 249 T CA 2.141 63.754 62.100 -0.811 0.000 1.131 249 T CB -0.891 67.501 68.868 -0.793 0.000 0.871 249 T HN 0.690 nan 8.240 nan 0.000 0.479 250 G N 0.473 109.182 108.800 -0.151 0.000 2.176 250 G HA2 -0.174 3.912 3.960 0.210 0.000 0.232 250 G HA3 -0.174 3.912 3.960 0.210 0.000 0.232 250 G C -0.122 174.756 174.900 -0.037 0.000 0.986 250 G CA -0.079 44.988 45.100 -0.055 0.000 0.643 250 G HN 0.691 nan 8.290 nan 0.000 0.522 251 L N 1.467 122.653 121.223 -0.062 0.000 2.485 251 L HA 0.469 4.935 4.340 0.210 0.000 0.275 251 L C 0.567 177.452 176.870 0.026 0.000 1.207 251 L CA 0.555 55.387 54.840 -0.013 0.000 0.855 251 L CB 0.651 42.697 42.059 -0.020 0.000 1.114 251 L HN 0.334 nan 8.230 nan 0.000 0.485 252 Q N 2.827 122.653 119.800 0.044 0.000 2.378 252 Q HA 0.442 4.908 4.340 0.210 0.000 0.276 252 Q C 0.705 176.739 176.000 0.056 0.000 1.083 252 Q CA -0.059 55.778 55.803 0.056 0.000 0.856 252 Q CB 1.618 30.390 28.738 0.055 0.000 1.383 252 Q HN 0.765 nan 8.270 nan 0.000 0.458 253 A N 0.659 123.505 122.820 0.044 0.000 2.024 253 A HA -0.154 4.293 4.320 0.210 0.000 0.220 253 A C 1.458 179.047 177.584 0.009 0.000 1.164 253 A CA 2.128 54.156 52.037 -0.014 0.000 0.643 253 A CB -0.304 18.683 19.000 -0.023 0.000 0.806 253 A HN 0.616 nan 8.150 nan 0.000 0.451 254 S N -0.706 115.027 115.700 0.055 0.000 2.572 254 S HA 0.208 4.804 4.470 0.210 0.000 0.228 254 S C -0.302 174.370 174.600 0.120 0.000 0.963 254 S CA -0.570 57.679 58.200 0.082 0.000 0.939 254 S CB 0.031 63.280 63.200 0.081 0.000 0.804 254 S HN 0.406 nan 8.310 nan 0.000 0.480 255 D N 1.387 121.860 120.400 0.122 0.000 2.385 255 D HA 0.554 5.320 4.640 0.210 0.000 0.254 255 D C -0.444 175.962 176.300 0.177 0.000 1.053 255 D CA -0.561 53.534 54.000 0.158 0.000 0.992 255 D CB 1.155 42.029 40.800 0.124 0.000 1.145 255 D HN 0.161 nan 8.370 nan 0.000 0.523 256 I N 0.800 121.487 120.570 0.195 0.000 2.404 256 I HA 0.327 4.624 4.170 0.210 0.000 0.293 256 I C -0.161 176.047 176.117 0.152 0.000 0.992 256 I CA -0.445 60.973 61.300 0.198 0.000 1.149 256 I CB 1.619 39.743 38.000 0.206 0.000 1.315 256 I HN 0.027 nan 8.210 nan 0.000 0.446 257 M N 6.401 126.096 119.600 0.158 0.000 2.321 257 M HA 0.381 4.987 4.480 0.210 0.000 0.315 257 M C -2.076 174.358 176.300 0.223 0.000 1.052 257 M CA -0.539 54.844 55.300 0.138 0.000 0.936 257 M CB 1.947 34.596 32.600 0.082 0.000 1.639 257 M HN 0.676 nan 8.290 nan 0.000 0.433 258 W N 5.515 126.800 121.300 -0.025 0.000 2.296 258 W HA 0.482 5.269 4.660 0.211 0.000 0.316 258 W C -1.318 175.178 176.519 -0.038 0.000 1.022 258 W CA -0.559 56.779 57.345 -0.012 0.000 1.324 258 W CB 1.207 30.600 29.460 -0.111 0.000 1.227 258 W HN 0.543 nan 8.180 nan 0.000 0.409 259 T N 7.764 122.420 114.554 0.169 0.000 2.743 259 T HA 0.417 4.893 4.350 0.210 0.000 0.293 259 T C 0.178 174.801 174.700 -0.128 0.000 0.945 259 T CA -0.184 61.900 62.100 -0.027 0.000 1.030 259 T CB 0.366 69.261 68.868 0.045 0.000 0.912 259 T HN 0.193 nan 8.240 nan 0.000 0.483 260 I N 3.361 123.727 120.570 -0.340 0.000 2.291 260 I HA 0.472 4.768 4.170 0.210 0.000 0.290 260 I C 0.441 176.520 176.117 -0.064 0.000 1.050 260 I CA -0.150 60.951 61.300 -0.331 0.000 1.245 260 I CB 0.772 38.416 38.000 -0.595 0.000 1.405 260 I HN 0.506 nan 8.210 nan 0.000 0.478 261 S N 4.717 120.425 115.700 0.015 0.000 2.542 261 S HA 0.118 4.714 4.470 0.210 0.000 0.276 261 S C -1.146 173.438 174.600 -0.027 0.000 1.148 261 S CA -0.837 57.398 58.200 0.058 0.000 0.886 261 S CB 1.603 64.819 63.200 0.028 0.000 1.109 261 S HN 0.675 nan 8.310 nan 0.000 0.458 262 D N 2.202 122.560 120.400 -0.070 0.000 2.488 262 D HA 0.016 4.783 4.640 0.210 0.000 0.238 262 D C 1.680 177.631 176.300 -0.581 0.000 1.138 262 D CA 0.881 54.663 54.000 -0.364 0.000 0.873 262 D CB 1.407 41.805 40.800 -0.670 0.000 1.183 262 D HN 0.734 nan 8.370 nan 0.000 0.458 263 T N 0.648 114.814 114.554 -0.647 0.000 2.929 263 T HA -0.046 4.430 4.350 0.210 0.000 0.271 263 T C 1.836 176.119 174.700 -0.695 0.000 1.085 263 T CA 0.895 62.376 62.100 -1.031 0.000 1.125 263 T CB -0.243 67.689 68.868 -1.560 0.000 0.874 263 T HN 0.428 nan 8.240 nan 0.000 0.494 264 G N 0.311 108.739 108.800 -0.620 0.000 2.471 264 G HA2 0.098 4.184 3.960 0.210 0.000 0.219 264 G HA3 0.098 4.184 3.960 0.210 0.000 0.219 264 G C 0.315 175.216 174.900 0.002 0.000 1.125 264 G CA -0.472 44.398 45.100 -0.383 0.000 0.775 264 G HN 0.670 nan 8.290 nan 0.000 0.548 265 W N -1.095 120.278 121.300 0.121 0.000 2.283 265 W HA 0.493 5.279 4.660 0.211 0.000 0.341 265 W C 1.304 177.869 176.519 0.077 0.000 1.206 265 W CA -1.403 56.011 57.345 0.115 0.000 1.294 265 W CB 1.112 30.556 29.460 -0.027 0.000 1.154 265 W HN -0.157 nan 8.180 nan 0.000 0.613 266 I N 1.882 122.490 120.570 0.064 0.000 2.567 266 I HA -0.291 4.005 4.170 0.210 0.000 0.257 266 I C 2.178 178.222 176.117 -0.123 0.000 1.184 266 I CA 0.929 61.990 61.300 -0.398 0.000 1.451 266 I CB -0.074 37.531 38.000 -0.659 0.000 1.089 266 I HN 0.550 nan 8.210 nan 0.000 0.441 267 L N 1.197 122.419 121.223 -0.001 0.000 2.043 267 L HA -0.315 4.152 4.340 0.210 0.000 0.212 267 L C 2.009 178.881 176.870 0.004 0.000 1.075 267 L CA 2.177 57.021 54.840 0.006 0.000 0.752 267 L CB -1.181 40.905 42.059 0.044 0.000 0.891 267 L HN 0.299 nan 8.230 nan 0.000 0.432 268 N N -0.622 118.075 118.700 -0.004 0.000 2.084 268 N HA -0.222 4.644 4.740 0.210 0.000 0.190 268 N C 1.788 177.289 175.510 -0.015 0.000 1.030 268 N CA 1.766 54.760 53.050 -0.093 0.000 0.849 268 N CB -0.346 37.911 38.487 -0.384 0.000 1.012 268 N HN 0.467 nan 8.380 nan 0.000 0.423 269 I N 0.140 120.769 120.570 0.098 0.000 2.394 269 I HA -0.084 4.212 4.170 0.210 0.000 0.251 269 I C 1.684 177.789 176.117 -0.021 0.000 1.136 269 I CA 0.993 62.363 61.300 0.118 0.000 1.425 269 I CB -0.031 38.129 38.000 0.267 0.000 1.079 269 I HN 0.194 nan 8.210 nan 0.000 0.425 270 L N -1.248 119.953 121.223 -0.036 0.000 2.102 270 L HA -0.142 4.324 4.340 0.210 0.000 0.202 270 L C 2.309 179.179 176.870 0.000 0.000 1.076 270 L CA 1.028 55.841 54.840 -0.045 0.000 0.761 270 L CB -0.534 41.492 42.059 -0.055 0.000 0.921 270 L HN 0.290 nan 8.230 nan 0.000 0.444 271 C N -2.444 116.866 119.300 0.017 0.000 2.487 271 C HA 0.046 4.632 4.460 0.210 0.000 0.311 271 C C 3.139 178.137 174.990 0.013 0.000 1.367 271 C CA 0.395 59.436 59.018 0.038 0.000 1.865 271 C CB 0.295 28.071 27.740 0.061 0.000 2.277 271 C HN 0.471 nan 8.230 nan 0.000 0.521 272 S N 0.355 116.071 115.700 0.028 0.000 2.383 272 S HA -0.061 4.535 4.470 0.210 0.000 0.227 272 S C 1.610 176.194 174.600 -0.026 0.000 1.026 272 S CA 1.516 59.766 58.200 0.083 0.000 0.981 272 S CB -0.168 63.168 63.200 0.227 0.000 0.818 272 S HN 0.584 nan 8.310 nan 0.000 0.472 273 L N -0.560 120.602 121.223 -0.101 0.000 2.379 273 L HA 0.355 4.821 4.340 0.210 0.000 0.190 273 L C 2.362 179.001 176.870 -0.384 0.000 1.111 273 L CA 0.541 55.146 54.840 -0.392 0.000 0.820 273 L CB -0.214 41.733 42.059 -0.186 0.000 1.046 273 L HN 0.283 nan 8.230 nan 0.000 0.485 274 M N -0.269 119.198 119.600 -0.223 0.000 2.156 274 M HA -0.149 4.457 4.480 0.210 0.000 0.264 274 M C 2.049 178.463 176.300 0.190 0.000 1.067 274 M CA 1.668 56.872 55.300 -0.160 0.000 1.131 274 M CB -0.293 32.063 32.600 -0.406 0.000 1.368 274 M HN 0.298 nan 8.290 nan 0.000 0.416 275 E N 1.208 121.469 120.200 0.102 0.000 2.033 275 E HA -0.179 4.298 4.350 0.210 0.000 0.199 275 E C -0.869 175.845 176.600 0.190 0.000 1.011 275 E CA 2.060 58.553 56.400 0.155 0.000 0.815 275 E CB -1.236 28.521 29.700 0.095 0.000 0.755 275 E HN 0.239 nan 8.360 nan 0.000 0.451 276 P HA -0.109 nan 4.420 nan 0.000 0.216 276 P C 0.841 178.395 177.300 0.422 0.000 1.153 276 P CA 1.268 64.490 63.100 0.203 0.000 0.844 276 P CB -0.336 31.445 31.700 0.136 0.000 0.787 277 W N 0.426 121.953 121.300 0.378 0.000 2.465 277 W HA 0.180 4.967 4.660 0.211 0.000 0.268 277 W C 2.485 179.281 176.519 0.461 0.000 1.242 277 W CA 0.364 57.994 57.345 0.475 0.000 1.248 277 W CB -1.914 27.945 29.460 0.665 0.000 1.118 277 W HN -0.002 nan 8.180 nan 0.000 0.587 278 A N 0.178 123.429 122.820 0.717 0.000 1.933 278 A HA -0.127 4.319 4.320 0.210 0.000 0.218 278 A C 1.976 179.890 177.584 0.550 0.000 1.175 278 A CA 1.337 53.720 52.037 0.577 0.000 0.628 278 A CB -0.815 18.485 19.000 0.501 0.000 0.814 278 A HN 0.258 nan 8.150 nan 0.000 0.444 279 L N -1.413 120.028 121.223 0.363 0.000 2.592 279 L HA 0.247 4.713 4.340 0.210 0.000 0.227 279 L C 1.580 178.300 176.870 -0.251 0.000 1.127 279 L CA 0.412 55.389 54.840 0.227 0.000 0.884 279 L CB -0.144 42.004 42.059 0.148 0.000 1.065 279 L HN 0.544 nan 8.230 nan 0.000 0.457 280 G N 0.612 108.924 108.800 -0.814 0.000 2.153 280 G HA2 -0.281 3.806 3.960 0.210 0.000 0.252 280 G HA3 -0.281 3.806 3.960 0.210 0.000 0.252 280 G C 0.364 174.990 174.900 -0.456 0.000 0.994 280 G CA 0.256 44.243 45.100 -1.856 0.000 0.698 280 G HN 0.514 nan 8.290 nan 0.000 0.521 281 A N -1.316 121.514 122.820 0.017 0.000 2.242 281 A HA 0.747 5.193 4.320 0.210 0.000 0.304 281 A C 0.877 178.677 177.584 0.359 0.000 1.100 281 A CA 0.265 52.401 52.037 0.166 0.000 0.860 281 A CB 1.008 20.092 19.000 0.141 0.000 1.168 281 A HN 1.542 nan 8.150 nan 0.000 0.503 282 C N -0.186 119.286 119.300 0.286 0.000 2.365 282 C HA 0.720 5.306 4.460 0.210 0.000 0.351 282 C C 0.688 175.853 174.990 0.292 0.000 1.240 282 C CA 0.006 59.207 59.018 0.304 0.000 2.062 282 C CB 0.237 28.143 27.740 0.276 0.000 2.387 282 C HN 0.840 nan 8.230 nan 0.000 0.537 283 T N 4.652 119.383 114.554 0.294 0.000 2.794 283 T HA 0.529 5.006 4.350 0.210 0.000 0.280 283 T C -1.040 173.734 174.700 0.123 0.000 0.987 283 T CA -0.182 62.013 62.100 0.159 0.000 0.993 283 T CB 0.340 69.194 68.868 -0.024 0.000 0.939 283 T HN 0.538 nan 8.240 nan 0.000 0.449 284 F N 5.222 125.136 119.950 -0.059 0.000 2.421 284 F HA 0.691 5.344 4.527 0.210 0.000 0.337 284 F C -0.848 174.773 175.800 -0.298 0.000 1.105 284 F CA -0.485 57.352 58.000 -0.273 0.000 1.049 284 F CB 1.106 39.817 39.000 -0.483 0.000 1.139 284 F HN 0.262 nan 8.300 nan 0.000 0.479 285 V N 5.715 125.152 119.914 -0.794 0.000 2.577 285 V HA 0.275 4.521 4.120 0.210 0.000 0.303 285 V C -0.980 174.662 176.094 -0.753 0.000 1.042 285 V CA -0.773 61.245 62.300 -0.469 0.000 0.872 285 V CB 1.440 33.010 31.823 -0.423 0.000 0.998 285 V HN 0.679 nan 8.190 nan 0.000 0.423 286 H N 3.793 122.584 119.070 -0.465 0.000 2.466 286 H HA 0.397 5.079 4.556 0.210 0.000 0.338 286 H C 0.454 175.620 175.328 -0.269 0.000 1.091 286 H CA -0.580 55.157 56.048 -0.518 0.000 1.207 286 H CB 2.189 31.771 29.762 -0.299 0.000 1.466 286 H HN 0.614 nan 8.280 nan 0.000 0.493 287 L N 5.720 126.865 121.223 -0.130 0.000 2.043 287 L HA -0.086 4.380 4.340 0.210 0.000 0.212 287 L C 1.321 178.264 176.870 0.121 0.000 1.075 287 L CA 1.269 56.163 54.840 0.090 0.000 0.752 287 L CB -0.487 41.612 42.059 0.066 0.000 0.891 287 L HN 0.827 nan 8.230 nan 0.000 0.432 288 L N 0.171 121.500 121.223 0.177 0.000 3.795 288 L HA -0.188 4.278 4.340 0.210 0.000 0.489 288 L C -1.335 175.507 176.870 -0.047 0.000 1.259 288 L CA 0.128 54.906 54.840 -0.102 0.000 0.765 288 L CB -0.867 41.035 42.059 -0.262 0.000 1.519 288 L HN 0.335 nan 8.230 nan 0.000 0.842 289 P HA -0.071 nan 4.420 nan 0.000 0.221 289 P C 0.302 177.632 177.300 0.050 0.000 1.150 289 P CA 0.980 64.108 63.100 0.047 0.000 0.800 289 P CB 0.145 31.880 31.700 0.058 0.000 0.787 290 K N -0.189 120.230 120.400 0.031 0.000 2.270 290 K HA 0.362 4.808 4.320 0.210 0.000 0.255 290 K C -0.711 175.925 176.600 0.059 0.000 0.936 290 K CA -0.757 55.570 56.287 0.067 0.000 0.809 290 K CB 0.897 33.430 32.500 0.055 0.000 1.131 290 K HN -0.055 nan 8.250 nan 0.000 0.427 291 F N 3.230 123.173 119.950 -0.012 0.000 2.509 291 F HA 0.175 4.827 4.527 0.210 0.000 0.350 291 F C 0.355 176.127 175.800 -0.047 0.000 1.220 291 F CA 0.049 58.026 58.000 -0.038 0.000 1.151 291 F CB 0.232 39.217 39.000 -0.025 0.000 1.379 291 F HN 0.483 nan 8.300 nan 0.000 0.610 292 D N 8.297 128.689 120.400 -0.014 0.000 2.440 292 D HA 0.233 4.999 4.640 0.210 0.000 0.239 292 D C -1.771 174.505 176.300 -0.039 0.000 1.084 292 D CA -2.448 51.557 54.000 0.009 0.000 0.843 292 D CB 1.964 42.753 40.800 -0.018 0.000 1.097 292 D HN 0.172 nan 8.370 nan 0.000 0.531 293 P HA -0.153 nan 4.420 nan 0.000 0.218 293 P C 1.704 178.958 177.300 -0.078 0.000 1.148 293 P CA 0.316 63.399 63.100 -0.027 0.000 0.822 293 P CB 0.703 32.416 31.700 0.021 0.000 0.784 294 L N -0.447 120.757 121.223 -0.033 0.000 2.046 294 L HA -0.122 4.345 4.340 0.210 0.000 0.208 294 L C 2.795 179.627 176.870 -0.063 0.000 1.077 294 L CA 1.525 56.349 54.840 -0.026 0.000 0.747 294 L CB -1.643 40.458 42.059 0.069 0.000 0.896 294 L HN -0.170 nan 8.230 nan 0.000 0.432 295 V N -0.626 119.249 119.914 -0.064 0.000 2.407 295 V HA -0.278 3.968 4.120 0.210 0.000 0.248 295 V C 2.399 178.428 176.094 -0.107 0.000 1.055 295 V CA 1.574 63.821 62.300 -0.087 0.000 1.049 295 V CB -0.365 31.361 31.823 -0.162 0.000 0.662 295 V HN 0.318 nan 8.190 nan 0.000 0.455 296 I N -0.751 119.739 120.570 -0.134 0.000 2.163 296 I HA -0.255 4.041 4.170 0.210 0.000 0.243 296 I C 2.299 178.360 176.117 -0.093 0.000 1.085 296 I CA 1.315 62.576 61.300 -0.065 0.000 1.347 296 I CB -0.329 37.520 38.000 -0.251 0.000 1.044 296 I HN 0.251 nan 8.210 nan 0.000 0.408 297 L N 0.939 122.005 121.223 -0.262 0.000 2.072 297 L HA -0.180 4.286 4.340 0.210 0.000 0.205 297 L C 2.907 179.568 176.870 -0.349 0.000 1.079 297 L CA 2.287 56.829 54.840 -0.497 0.000 0.752 297 L CB -1.619 39.799 42.059 -1.067 0.000 0.906 297 L HN 0.214 nan 8.230 nan 0.000 0.436 298 K N -1.085 119.209 120.400 -0.178 0.000 2.097 298 K HA -0.158 4.289 4.320 0.210 0.000 0.206 298 K C 2.097 178.756 176.600 0.098 0.000 1.049 298 K CA 1.981 58.331 56.287 0.106 0.000 0.933 298 K CB -1.636 30.964 32.500 0.167 0.000 0.717 298 K HN 0.441 nan 8.250 nan 0.000 0.442 299 T N 1.321 115.913 114.554 0.064 0.000 2.777 299 T HA -0.011 4.465 4.350 0.210 0.000 0.266 299 T C 2.019 176.716 174.700 -0.004 0.000 1.040 299 T CA 1.302 63.434 62.100 0.054 0.000 1.141 299 T CB -0.268 68.518 68.868 -0.137 0.000 0.868 299 T HN 0.362 nan 8.240 nan 0.000 0.444 300 L N 0.961 122.181 121.223 -0.004 0.000 2.127 300 L HA -0.072 4.394 4.340 0.210 0.000 0.211 300 L C 2.409 179.320 176.870 0.067 0.000 1.089 300 L CA 0.969 55.767 54.840 -0.070 0.000 0.757 300 L CB -0.425 41.411 42.059 -0.372 0.000 0.899 300 L HN 0.205 nan 8.230 nan 0.000 0.434 301 S N -1.714 114.084 115.700 0.163 0.000 2.593 301 S HA 0.040 4.636 4.470 0.210 0.000 0.217 301 S C 1.694 176.352 174.600 0.098 0.000 0.966 301 S CA 0.355 58.704 58.200 0.247 0.000 0.914 301 S CB 0.361 63.774 63.200 0.355 0.000 0.776 301 S HN 0.311 nan 8.310 nan 0.000 0.523 302 S N -0.329 115.379 115.700 0.013 0.000 2.549 302 S HA 0.349 4.945 4.470 0.210 0.000 0.225 302 S C -0.313 174.011 174.600 -0.459 0.000 1.039 302 S CA -0.253 57.830 58.200 -0.195 0.000 0.942 302 S CB 0.322 63.370 63.200 -0.254 0.000 0.881 302 S HN 0.449 nan 8.310 nan 0.000 0.503 303 Y N 1.633 121.799 120.300 -0.224 0.000 2.509 303 Y HA 0.445 5.122 4.550 0.211 0.000 0.341 303 Y C -2.534 173.188 175.900 -0.297 0.000 1.038 303 Y CA -2.577 55.318 58.100 -0.342 0.000 1.089 303 Y CB 0.955 38.965 38.460 -0.750 0.000 1.241 303 Y HN -0.142 nan 8.280 nan 0.000 0.468 304 P HA 0.079 nan 4.420 nan 0.000 0.225 304 P C -0.574 176.664 177.300 -0.104 0.000 1.768 304 P CA 0.285 63.209 63.100 -0.294 0.000 0.943 304 P CB -0.517 30.918 31.700 -0.441 0.000 1.936 305 I N 1.665 122.202 120.570 -0.055 0.000 2.452 305 I HA 0.072 4.369 4.170 0.210 0.000 0.287 305 I C 1.598 177.850 176.117 0.225 0.000 1.079 305 I CA 0.209 61.502 61.300 -0.012 0.000 1.387 305 I CB 0.912 38.828 38.000 -0.140 0.000 1.404 305 I HN 0.082 nan 8.210 nan 0.000 0.522 306 K N 4.094 124.633 120.400 0.232 0.000 2.202 306 K HA 0.129 4.576 4.320 0.210 0.000 0.201 306 K C 0.350 177.002 176.600 0.087 0.000 1.051 306 K CA 0.756 57.142 56.287 0.164 0.000 0.977 306 K CB 0.447 33.024 32.500 0.128 0.000 0.792 306 K HN 0.605 nan 8.250 nan 0.000 0.469 307 S N 0.293 116.039 115.700 0.076 0.000 2.542 307 S HA 0.589 5.185 4.470 0.210 0.000 0.293 307 S C -0.838 173.789 174.600 0.045 0.000 1.089 307 S CA -0.956 57.266 58.200 0.037 0.000 0.961 307 S CB 1.663 64.856 63.200 -0.012 0.000 1.062 307 S HN 0.333 nan 8.310 nan 0.000 0.483 308 M N 1.332 120.938 119.600 0.010 0.000 2.446 308 M HA 0.820 5.426 4.480 0.210 0.000 0.294 308 M C -1.357 174.904 176.300 -0.065 0.000 1.158 308 M CA -0.875 54.393 55.300 -0.053 0.000 0.899 308 M CB 2.016 34.526 32.600 -0.150 0.000 1.687 308 M HN 0.566 nan 8.290 nan 0.000 0.455 309 M N 2.474 122.004 119.600 -0.117 0.000 2.393 309 M HA 0.936 5.542 4.480 0.210 0.000 0.316 309 M C -1.053 175.155 176.300 -0.152 0.000 1.087 309 M CA -0.131 55.127 55.300 -0.068 0.000 0.937 309 M CB 2.224 34.803 32.600 -0.034 0.000 1.668 309 M HN 0.997 nan 8.290 nan 0.000 0.438 310 G N 2.213 110.967 108.800 -0.075 0.000 2.547 310 G HA2 0.716 4.802 3.960 0.210 0.000 0.291 310 G HA3 0.716 4.802 3.960 0.210 0.000 0.291 310 G C -1.827 173.053 174.900 -0.034 0.000 1.471 310 G CA -0.375 44.637 45.100 -0.147 0.000 0.798 310 G HN 1.033 nan 8.290 nan 0.000 0.504 311 A N 0.596 123.362 122.820 -0.090 0.000 2.406 311 A HA 0.642 5.088 4.320 0.210 0.000 0.243 311 A C -0.931 176.639 177.584 -0.024 0.000 1.082 311 A CA -0.608 51.373 52.037 -0.093 0.000 0.786 311 A CB 0.293 19.175 19.000 -0.198 0.000 1.029 311 A HN 0.367 nan 8.150 nan 0.000 0.495 312 P HA -0.188 nan 4.420 nan 0.000 0.216 312 P C 1.462 178.764 177.300 0.003 0.000 1.150 312 P CA 1.026 64.138 63.100 0.020 0.000 0.843 312 P CB -0.016 31.649 31.700 -0.058 0.000 0.787 313 I N -0.594 119.928 120.570 -0.080 0.000 2.248 313 I HA -0.222 4.074 4.170 0.210 0.000 0.248 313 I C 1.884 177.932 176.117 -0.115 0.000 1.107 313 I CA 1.576 62.813 61.300 -0.106 0.000 1.373 313 I CB -0.770 37.127 38.000 -0.172 0.000 1.055 313 I HN -0.215 nan 8.210 nan 0.000 0.418 314 V N -0.242 119.577 119.914 -0.158 0.000 2.343 314 V HA -0.319 3.927 4.120 0.210 0.000 0.247 314 V C 2.236 178.174 176.094 -0.261 0.000 1.051 314 V CA 2.094 64.269 62.300 -0.209 0.000 1.036 314 V CB -1.116 30.524 31.823 -0.305 0.000 0.654 314 V HN 0.406 nan 8.190 nan 0.000 0.451 315 Y N 0.338 120.498 120.300 -0.234 0.000 2.293 315 Y HA -0.104 4.573 4.550 0.212 0.000 0.291 315 Y C 2.680 178.521 175.900 -0.099 0.000 1.137 315 Y CA 1.199 59.114 58.100 -0.308 0.000 1.202 315 Y CB -0.326 37.831 38.460 -0.505 0.000 0.990 315 Y HN 0.118 nan 8.280 nan 0.000 0.537 316 R N -0.520 120.021 120.500 0.069 0.000 2.073 316 R HA -0.121 4.345 4.340 0.210 0.000 0.229 316 R C 2.164 178.500 176.300 0.059 0.000 1.120 316 R CA 1.541 57.681 56.100 0.066 0.000 0.967 316 R CB -0.400 29.915 30.300 0.026 0.000 0.862 316 R HN 0.398 nan 8.270 nan 0.000 0.436 317 M N 0.653 120.265 119.600 0.020 0.000 2.117 317 M HA -0.156 4.450 4.480 0.210 0.000 0.262 317 M C 2.321 178.657 176.300 0.059 0.000 1.065 317 M CA 1.634 56.951 55.300 0.028 0.000 1.114 317 M CB -0.334 32.272 32.600 0.010 0.000 1.361 317 M HN 0.140 nan 8.290 nan 0.000 0.408 318 L N 0.029 121.288 121.223 0.060 0.000 2.046 318 L HA -0.221 4.245 4.340 0.210 0.000 0.208 318 L C 2.335 179.330 176.870 0.209 0.000 1.077 318 L CA 1.185 56.094 54.840 0.116 0.000 0.747 318 L CB -0.662 41.479 42.059 0.137 0.000 0.896 318 L HN 0.347 nan 8.230 nan 0.000 0.432 319 L N -0.691 120.683 121.223 0.251 0.000 2.265 319 L HA -0.214 4.253 4.340 0.210 0.000 0.215 319 L C 2.453 179.412 176.870 0.149 0.000 1.117 319 L CA 0.963 55.945 54.840 0.238 0.000 0.782 319 L CB -0.329 41.882 42.059 0.254 0.000 0.914 319 L HN 0.356 nan 8.230 nan 0.000 0.441 320 Q N -0.806 119.064 119.800 0.116 0.000 2.436 320 Q HA -0.069 4.397 4.340 0.210 0.000 0.209 320 Q C 0.398 176.454 176.000 0.092 0.000 0.965 320 Q CA 0.383 56.239 55.803 0.088 0.000 0.910 320 Q CB 0.250 29.028 28.738 0.067 0.000 0.980 320 Q HN 0.444 nan 8.270 nan 0.000 0.491 321 Q N 0.423 120.291 119.800 0.113 0.000 2.185 321 Q HA 0.129 4.595 4.340 0.210 0.000 0.225 321 Q C -0.625 175.462 176.000 0.145 0.000 0.983 321 Q CA -0.211 55.670 55.803 0.130 0.000 0.950 321 Q CB 0.405 29.228 28.738 0.142 0.000 1.176 321 Q HN -0.055 nan 8.270 nan 0.000 0.510 322 D N 0.475 120.975 120.400 0.167 0.000 2.468 322 D HA 0.162 4.928 4.640 0.210 0.000 0.218 322 D C 0.497 176.930 176.300 0.221 0.000 1.155 322 D CA 0.024 54.111 54.000 0.145 0.000 0.924 322 D CB -0.101 40.752 40.800 0.088 0.000 1.029 322 D HN 0.380 nan 8.370 nan 0.000 0.515 323 L N 2.288 123.629 121.223 0.197 0.000 2.275 323 L HA -0.111 4.355 4.340 0.210 0.000 0.215 323 L C 2.459 179.411 176.870 0.137 0.000 1.119 323 L CA 0.846 55.832 54.840 0.242 0.000 0.790 323 L CB -0.472 41.660 42.059 0.123 0.000 0.919 323 L HN 0.419 nan 8.230 nan 0.000 0.443 324 S N -1.033 114.694 115.700 0.044 0.000 2.400 324 S HA -0.194 4.402 4.470 0.210 0.000 0.232 324 S C 1.988 176.547 174.600 -0.067 0.000 1.025 324 S CA 1.545 59.730 58.200 -0.026 0.000 0.993 324 S CB -0.468 62.715 63.200 -0.030 0.000 0.808 324 S HN 0.401 nan 8.310 nan 0.000 0.478 325 S N 0.279 115.916 115.700 -0.106 0.000 2.507 325 S HA 0.170 4.766 4.470 0.210 0.000 0.235 325 S C -0.314 173.975 174.600 -0.519 0.000 0.988 325 S CA 0.400 58.395 58.200 -0.342 0.000 0.944 325 S CB -0.328 62.566 63.200 -0.511 0.000 0.762 325 S HN 0.695 nan 8.310 nan 0.000 0.526 326 Y N 0.640 120.946 120.300 0.010 0.000 2.499 326 Y HA 0.632 5.309 4.550 0.211 0.000 0.347 326 Y C 0.108 175.945 175.900 -0.105 0.000 0.987 326 Y CA -1.156 56.971 58.100 0.045 0.000 1.044 326 Y CB 1.195 39.784 38.460 0.215 0.000 1.245 326 Y HN -0.301 nan 8.280 nan 0.000 0.461 327 K N 2.789 123.228 120.400 0.066 0.000 2.422 327 K HA 0.525 4.971 4.320 0.210 0.000 0.251 327 K C -1.534 175.050 176.600 -0.028 0.000 0.933 327 K CA -0.773 55.397 56.287 -0.194 0.000 0.798 327 K CB 1.977 34.398 32.500 -0.131 0.000 1.238 327 K HN 0.669 nan 8.250 nan 0.000 0.428 328 F N 0.065 120.052 119.950 0.062 0.000 2.766 328 F HA 0.317 4.970 4.527 0.210 0.000 0.355 328 F C -1.944 173.900 175.800 0.073 0.000 1.434 328 F CA -1.730 56.315 58.000 0.075 0.000 1.139 328 F CB 0.902 39.953 39.000 0.086 0.000 1.816 328 F HN 0.243 nan 8.300 nan 0.000 0.600 329 P HA -0.194 nan 4.420 nan 0.000 0.222 329 P C 1.163 178.541 177.300 0.130 0.000 1.147 329 P CA 1.587 64.734 63.100 0.078 0.000 0.790 329 P CB 0.201 31.930 31.700 0.049 0.000 0.780 330 H N -0.549 118.589 119.070 0.113 0.000 2.462 330 H HA 0.053 4.736 4.556 0.211 0.000 0.292 330 H C 0.683 176.085 175.328 0.122 0.000 1.049 330 H CA 0.170 56.279 56.048 0.102 0.000 1.334 330 H CB -0.496 29.319 29.762 0.088 0.000 1.404 330 H HN -0.025 nan 8.280 nan 0.000 0.544 331 L N 1.191 122.557 121.223 0.238 0.000 2.418 331 L HA 0.051 4.517 4.340 0.210 0.000 0.274 331 L C 0.378 177.337 176.870 0.148 0.000 1.135 331 L CA 0.429 55.393 54.840 0.208 0.000 0.870 331 L CB 0.963 43.209 42.059 0.312 0.000 1.154 331 L HN 0.266 nan 8.230 nan 0.000 0.462 332 Q N 2.308 122.158 119.800 0.083 0.000 2.288 332 Q HA 0.318 4.785 4.340 0.210 0.000 0.256 332 Q C -0.583 175.464 176.000 0.079 0.000 0.835 332 Q CA 0.315 56.155 55.803 0.062 0.000 0.958 332 Q CB 0.686 29.419 28.738 -0.008 0.000 1.125 332 Q HN 0.642 nan 8.270 nan 0.000 0.513 333 N N 0.430 119.173 118.700 0.071 0.000 2.491 333 N HA 0.278 5.145 4.740 0.210 0.000 0.274 333 N C -1.181 174.360 175.510 0.052 0.000 1.023 333 N CA -0.101 52.971 53.050 0.037 0.000 0.902 333 N CB 1.656 40.126 38.487 -0.029 0.000 1.267 333 N HN -0.014 nan 8.380 nan 0.000 0.503 334 C N 1.990 121.334 119.300 0.074 0.000 2.319 334 C HA 0.695 5.282 4.460 0.210 0.000 0.323 334 C C 0.752 175.716 174.990 -0.043 0.000 1.277 334 C CA -0.929 58.134 59.018 0.075 0.000 1.517 334 C CB 0.144 27.969 27.740 0.141 0.000 2.206 334 C HN 0.522 nan 8.230 nan 0.000 0.486 335 V N 0.952 120.856 119.914 -0.017 0.000 3.113 335 V HA 0.979 5.225 4.120 0.210 0.000 0.316 335 V C -0.435 175.686 176.094 0.045 0.000 1.125 335 V CA -0.236 62.054 62.300 -0.016 0.000 1.026 335 V CB 1.867 33.648 31.823 -0.071 0.000 1.080 335 V HN 0.776 nan 8.190 nan 0.000 0.444 336 T N 0.353 114.945 114.554 0.063 0.000 2.894 336 T HA 0.722 5.198 4.350 0.210 0.000 0.309 336 T C -1.658 173.082 174.700 0.067 0.000 1.208 336 T CA -0.046 62.088 62.100 0.056 0.000 1.016 336 T CB 1.767 70.590 68.868 -0.075 0.000 1.192 336 T HN 1.482 nan 8.240 nan 0.000 0.491 337 V N 2.085 122.011 119.914 0.020 0.000 3.188 337 V HA 0.782 5.028 4.120 0.210 0.000 0.305 337 V C 0.746 176.785 176.094 -0.093 0.000 1.232 337 V CA 0.876 63.160 62.300 -0.026 0.000 1.043 337 V CB 1.742 33.555 31.823 -0.018 0.000 1.068 337 V HN 1.505 nan 8.190 nan 0.000 0.439 338 G N 2.960 111.679 108.800 -0.135 0.000 2.278 338 G HA2 -0.106 3.980 3.960 0.210 0.000 0.210 338 G HA3 -0.106 3.980 3.960 0.210 0.000 0.210 338 G C -0.029 174.744 174.900 -0.212 0.000 1.000 338 G CA 0.413 45.395 45.100 -0.197 0.000 0.635 338 G HN 0.921 nan 8.290 nan 0.000 0.495 339 E N -0.447 119.637 120.200 -0.193 0.000 2.407 339 E HA 0.505 4.981 4.350 0.210 0.000 0.279 339 E C -0.836 175.634 176.600 -0.217 0.000 1.012 339 E CA -0.524 55.748 56.400 -0.214 0.000 0.800 339 E CB 1.649 31.252 29.700 -0.163 0.000 1.276 339 E HN 0.102 nan 8.360 nan 0.000 0.452 340 S N 1.337 116.879 115.700 -0.262 0.000 2.544 340 S HA 0.043 4.639 4.470 0.210 0.000 0.290 340 S C -0.343 174.201 174.600 -0.095 0.000 1.276 340 S CA -0.196 57.895 58.200 -0.181 0.000 1.075 340 S CB -0.027 63.098 63.200 -0.126 0.000 0.849 340 S HN 0.314 nan 8.310 nan 0.000 0.494 341 L N 7.382 128.561 121.223 -0.073 0.000 2.342 341 L HA 0.366 4.832 4.340 0.210 0.000 0.285 341 L C -0.477 176.376 176.870 -0.029 0.000 1.095 341 L CA 0.221 55.023 54.840 -0.063 0.000 0.843 341 L CB -0.087 41.926 42.059 -0.077 0.000 1.201 341 L HN 0.570 nan 8.230 nan 0.000 0.445 342 L N 8.418 129.630 121.223 -0.019 0.000 2.455 342 L HA 0.118 4.584 4.340 0.210 0.000 0.272 342 L C -1.054 175.826 176.870 0.017 0.000 1.174 342 L CA -1.243 53.602 54.840 0.007 0.000 0.869 342 L CB 0.379 42.447 42.059 0.015 0.000 1.130 342 L HN 0.544 nan 8.230 nan 0.000 0.474 343 P HA -0.212 nan 4.420 nan 0.000 0.217 343 P C 0.868 178.195 177.300 0.044 0.000 1.151 343 P CA 1.294 64.419 63.100 0.042 0.000 0.849 343 P CB 0.277 32.005 31.700 0.046 0.000 0.787 344 E N -1.407 118.818 120.200 0.042 0.000 2.106 344 E HA -0.103 4.374 4.350 0.210 0.000 0.192 344 E C 1.944 178.582 176.600 0.063 0.000 0.984 344 E CA 1.466 57.895 56.400 0.049 0.000 0.806 344 E CB -1.257 28.469 29.700 0.043 0.000 0.750 344 E HN 0.245 nan 8.360 nan 0.000 0.458 345 T N 1.435 116.020 114.554 0.052 0.000 2.737 345 T HA -0.128 4.348 4.350 0.210 0.000 0.265 345 T C 1.826 176.574 174.700 0.080 0.000 1.038 345 T CA 1.023 63.160 62.100 0.062 0.000 1.144 345 T CB -0.356 68.520 68.868 0.013 0.000 0.866 345 T HN 0.058 nan 8.240 nan 0.000 0.434 346 L N 1.384 122.631 121.223 0.040 0.000 2.013 346 L HA -0.114 4.352 4.340 0.210 0.000 0.212 346 L C 2.443 179.387 176.870 0.123 0.000 1.073 346 L CA 2.028 56.902 54.840 0.057 0.000 0.753 346 L CB -0.592 41.489 42.059 0.036 0.000 0.890 346 L HN 0.304 nan 8.230 nan 0.000 0.432 347 E N -0.743 119.516 120.200 0.097 0.000 2.017 347 E HA -0.252 4.225 4.350 0.210 0.000 0.193 347 E C 1.886 178.553 176.600 0.111 0.000 0.997 347 E CA 1.462 57.916 56.400 0.090 0.000 0.804 347 E CB -0.091 29.648 29.700 0.065 0.000 0.757 347 E HN 0.562 nan 8.360 nan 0.000 0.448 348 N N 0.433 119.208 118.700 0.125 0.000 2.223 348 N HA -0.188 4.678 4.740 0.210 0.000 0.185 348 N C 1.351 176.969 175.510 0.181 0.000 1.016 348 N CA 0.972 54.100 53.050 0.131 0.000 0.863 348 N CB -0.536 38.028 38.487 0.130 0.000 0.983 348 N HN 0.450 nan 8.380 nan 0.000 0.429 349 W N 2.174 123.500 121.300 0.043 0.000 2.381 349 W HA -0.082 4.705 4.660 0.211 0.000 0.301 349 W C 1.828 178.381 176.519 0.057 0.000 1.205 349 W CA 0.885 58.268 57.345 0.064 0.000 1.285 349 W CB -0.069 29.413 29.460 0.038 0.000 1.133 349 W HN 0.081 nan 8.180 nan 0.000 0.521 350 R N 0.300 120.905 120.500 0.175 0.000 2.080 350 R HA -0.176 4.290 4.340 0.210 0.000 0.236 350 R C 2.556 178.837 176.300 -0.032 0.000 1.137 350 R CA 2.219 58.352 56.100 0.056 0.000 0.943 350 R CB -1.007 29.344 30.300 0.085 0.000 0.846 350 R HN 0.117 nan 8.270 nan 0.000 0.431 351 A N 0.629 123.447 122.820 -0.004 0.000 1.902 351 A HA -0.175 4.271 4.320 0.210 0.000 0.217 351 A C 1.970 179.508 177.584 -0.076 0.000 1.181 351 A CA 1.255 53.276 52.037 -0.026 0.000 0.623 351 A CB -0.229 18.772 19.000 0.003 0.000 0.818 351 A HN 0.215 nan 8.150 nan 0.000 0.443 352 Q N -1.049 118.684 119.800 -0.111 0.000 2.354 352 Q HA -0.027 4.439 4.340 0.210 0.000 0.203 352 Q C 1.771 177.599 176.000 -0.286 0.000 0.933 352 Q CA 1.730 57.438 55.803 -0.158 0.000 0.901 352 Q CB -0.025 28.648 28.738 -0.109 0.000 1.007 352 Q HN 0.868 nan 8.270 nan 0.000 0.495 353 T N -5.726 108.581 114.554 -0.412 0.000 2.986 353 T HA 0.344 4.820 4.350 0.210 0.000 0.264 353 T C 1.276 175.806 174.700 -0.283 0.000 0.964 353 T CA 0.702 62.520 62.100 -0.470 0.000 0.895 353 T CB 0.772 69.153 68.868 -0.812 0.000 1.163 353 T HN 0.262 nan 8.240 nan 0.000 0.517 354 G N 1.628 110.310 108.800 -0.196 0.000 2.162 354 G HA2 -0.191 3.895 3.960 0.210 0.000 0.260 354 G HA3 -0.191 3.895 3.960 0.210 0.000 0.260 354 G C -0.138 174.744 174.900 -0.031 0.000 0.976 354 G CA 0.464 45.509 45.100 -0.093 0.000 0.655 354 G HN 0.682 nan 8.290 nan 0.000 0.533 355 L N 0.612 121.821 121.223 -0.023 0.000 2.334 355 L HA 0.546 5.012 4.340 0.210 0.000 0.273 355 L C -0.289 176.737 176.870 0.261 0.000 1.013 355 L CA -1.309 53.614 54.840 0.140 0.000 0.816 355 L CB 1.282 43.509 42.059 0.280 0.000 1.278 355 L HN -0.053 nan 8.230 nan 0.000 0.431 356 D N 2.072 122.600 120.400 0.214 0.000 2.313 356 D HA 0.462 5.229 4.640 0.210 0.000 0.247 356 D C -0.270 176.120 176.300 0.151 0.000 1.094 356 D CA 0.034 54.146 54.000 0.186 0.000 0.925 356 D CB 2.131 42.998 40.800 0.113 0.000 1.188 356 D HN 0.229 nan 8.370 nan 0.000 0.430 357 I N 1.210 121.792 120.570 0.020 0.000 2.378 357 I HA 0.281 4.578 4.170 0.210 0.000 0.291 357 I C 0.455 176.530 176.117 -0.069 0.000 0.992 357 I CA -0.672 60.519 61.300 -0.183 0.000 1.154 357 I CB 1.351 39.008 38.000 -0.570 0.000 1.315 357 I HN -0.071 nan 8.210 nan 0.000 0.448 358 R N 4.879 125.367 120.500 -0.020 0.000 2.255 358 R HA 0.317 4.783 4.340 0.210 0.000 0.326 358 R C -0.331 176.042 176.300 0.120 0.000 0.986 358 R CA -0.601 55.550 56.100 0.085 0.000 0.847 358 R CB 1.627 32.018 30.300 0.152 0.000 1.111 358 R HN 0.592 nan 8.270 nan 0.000 0.452 359 E N 1.730 121.993 120.200 0.104 0.000 2.349 359 E HA 0.195 4.671 4.350 0.210 0.000 0.265 359 E C -0.699 175.966 176.600 0.109 0.000 1.064 359 E CA -0.277 56.173 56.400 0.083 0.000 0.886 359 E CB 0.945 30.674 29.700 0.050 0.000 1.036 359 E HN 0.650 nan 8.360 nan 0.000 0.413 360 S N 2.259 117.998 115.700 0.064 0.000 2.651 360 S HA 0.514 5.110 4.470 0.210 0.000 0.279 360 S C -1.450 173.159 174.600 0.015 0.000 1.148 360 S CA -0.878 57.289 58.200 -0.055 0.000 0.837 360 S CB 1.286 64.335 63.200 -0.251 0.000 1.138 360 S HN 0.575 nan 8.310 nan 0.000 0.478 361 Y N -0.320 119.879 120.300 -0.169 0.000 2.504 361 Y HA 0.743 5.415 4.550 0.202 0.000 0.344 361 Y C -0.315 175.501 175.900 -0.140 0.000 1.023 361 Y CA 0.317 58.331 58.100 -0.145 0.000 1.020 361 Y CB 1.500 39.889 38.460 -0.119 0.000 1.282 361 Y HN 1.380 nan 8.280 nan 0.000 0.454 362 G N 4.098 112.418 108.800 -0.800 0.000 2.349 362 G HA2 0.493 4.580 3.960 0.210 0.000 0.294 362 G HA3 0.493 4.580 3.960 0.210 0.000 0.294 362 G C -2.299 172.271 174.900 -0.550 0.000 1.380 362 G CA -0.726 43.966 45.100 -0.679 0.000 0.811 362 G HN 0.905 nan 8.290 nan 0.000 0.519 363 Q N -1.886 117.699 119.800 -0.359 0.000 2.615 363 Q HA 0.617 5.084 4.340 0.210 0.000 0.298 363 Q C 0.487 176.370 176.000 -0.195 0.000 1.023 363 Q CA -0.169 55.487 55.803 -0.245 0.000 0.768 363 Q CB 1.097 29.729 28.738 -0.177 0.000 1.500 363 Q HN 0.329 nan 8.270 nan 0.000 0.441 364 T N 0.587 115.046 114.554 -0.158 0.000 2.685 364 T HA -0.215 4.262 4.350 0.210 0.000 0.268 364 T C 1.039 175.664 174.700 -0.126 0.000 1.034 364 T CA 2.383 64.404 62.100 -0.133 0.000 1.149 364 T CB -0.202 68.638 68.868 -0.046 0.000 0.860 364 T HN 0.619 nan 8.240 nan 0.000 0.449 365 E N 0.486 120.469 120.200 -0.362 0.000 2.208 365 E HA -0.039 4.438 4.350 0.210 0.000 0.193 365 E C 2.332 178.599 176.600 -0.555 0.000 0.988 365 E CA 1.391 57.249 56.400 -0.903 0.000 0.828 365 E CB -0.073 28.851 29.700 -1.292 0.000 0.763 365 E HN 0.719 nan 8.360 nan 0.000 0.478 366 T N -3.981 110.418 114.554 -0.259 0.000 3.003 366 T HA 0.429 4.905 4.350 0.210 0.000 0.261 366 T C 1.238 175.957 174.700 0.033 0.000 1.003 366 T CA 0.046 62.071 62.100 -0.126 0.000 0.917 366 T CB 0.270 69.040 68.868 -0.162 0.000 1.084 366 T HN 0.227 nan 8.240 nan 0.000 0.522 367 G N 2.494 111.257 108.800 -0.062 0.000 2.574 367 G HA2 -0.184 3.902 3.960 0.210 0.000 0.282 367 G HA3 -0.184 3.902 3.960 0.210 0.000 0.282 367 G C -0.476 174.346 174.900 -0.130 0.000 1.257 367 G CA -0.195 44.833 45.100 -0.119 0.000 0.956 367 G HN 0.573 nan 8.290 nan 0.000 0.560 368 L N 1.607 122.734 121.223 -0.160 0.000 2.530 368 L HA 0.358 4.824 4.340 0.210 0.000 0.273 368 L C 1.820 178.586 176.870 -0.173 0.000 1.141 368 L CA 1.543 56.245 54.840 -0.229 0.000 0.905 368 L CB 0.321 42.190 42.059 -0.317 0.000 1.202 368 L HN 0.694 nan 8.230 nan 0.000 0.473 369 T N 0.497 114.988 114.554 -0.106 0.000 3.056 369 T HA 0.156 4.633 4.350 0.210 0.000 0.241 369 T C 0.369 175.091 174.700 0.036 0.000 1.006 369 T CA 0.244 62.408 62.100 0.107 0.000 1.115 369 T CB 0.337 69.218 68.868 0.022 0.000 0.939 369 T HN 0.527 nan 8.240 nan 0.000 0.462 370 C N 3.352 122.647 119.300 -0.009 0.000 2.712 370 C HA 0.899 5.485 4.460 0.210 0.000 0.308 370 C C -0.541 174.343 174.990 -0.177 0.000 1.201 370 C CA -1.155 57.825 59.018 -0.063 0.000 1.554 370 C CB 1.314 29.051 27.740 -0.006 0.000 2.117 370 C HN 0.555 nan 8.230 nan 0.000 0.480 371 M N 0.698 120.156 119.600 -0.235 0.000 2.520 371 M HA 0.577 5.183 4.480 0.210 0.000 0.280 371 M C -1.730 174.489 176.300 -0.136 0.000 1.232 371 M CA -0.545 54.564 55.300 -0.318 0.000 0.892 371 M CB 1.169 33.251 32.600 -0.864 0.000 1.728 371 M HN 0.239 nan 8.290 nan 0.000 0.475 372 V N 2.942 122.864 119.914 0.013 0.000 2.339 372 V HA 0.312 4.558 4.120 0.210 0.000 0.261 372 V C 0.785 177.035 176.094 0.259 0.000 1.058 372 V CA -0.198 62.161 62.300 0.099 0.000 0.897 372 V CB 0.421 32.334 31.823 0.151 0.000 1.052 372 V HN 1.011 nan 8.190 nan 0.000 0.480 373 S N 4.818 120.649 115.700 0.218 0.000 2.624 373 S HA 0.282 4.878 4.470 0.210 0.000 0.263 373 S C 1.238 175.958 174.600 0.200 0.000 1.287 373 S CA -0.512 57.873 58.200 0.307 0.000 0.990 373 S CB 0.984 64.325 63.200 0.234 0.000 0.950 373 S HN 0.511 nan 8.310 nan 0.000 0.561 374 K N 0.867 121.361 120.400 0.157 0.000 2.074 374 K HA -0.134 4.312 4.320 0.210 0.000 0.209 374 K C 2.137 178.793 176.600 0.093 0.000 1.048 374 K CA 2.255 58.599 56.287 0.095 0.000 0.926 374 K CB -1.335 31.201 32.500 0.061 0.000 0.713 374 K HN 0.950 nan 8.250 nan 0.000 0.444 375 T N -1.955 112.656 114.554 0.095 0.000 3.129 375 T HA 0.185 4.661 4.350 0.210 0.000 0.251 375 T C 1.116 175.874 174.700 0.097 0.000 1.117 375 T CA -0.100 62.050 62.100 0.084 0.000 1.034 375 T CB 0.034 68.948 68.868 0.076 0.000 0.968 375 T HN -0.039 nan 8.240 nan 0.000 0.526 376 M N 1.979 121.649 119.600 0.117 0.000 2.249 376 M HA 0.325 4.931 4.480 0.210 0.000 0.351 376 M C 0.292 176.692 176.300 0.167 0.000 1.180 376 M CA -0.643 54.747 55.300 0.150 0.000 1.127 376 M CB 1.314 34.000 32.600 0.143 0.000 1.546 376 M HN 0.021 nan 8.290 nan 0.000 0.461 377 K N 2.826 123.332 120.400 0.176 0.000 2.448 377 K HA 0.227 4.673 4.320 0.210 0.000 0.278 377 K C -0.998 175.713 176.600 0.184 0.000 1.009 377 K CA -0.001 56.361 56.287 0.126 0.000 0.995 377 K CB 0.448 32.976 32.500 0.046 0.000 0.917 377 K HN 0.598 nan 8.250 nan 0.000 0.481 378 I N 4.685 125.332 120.570 0.129 0.000 2.395 378 I HA 0.096 4.392 4.170 0.210 0.000 0.289 378 I C 0.079 176.234 176.117 0.063 0.000 1.023 378 I CA -0.140 61.249 61.300 0.150 0.000 1.350 378 I CB 1.073 39.141 38.000 0.114 0.000 1.409 378 I HN 0.445 nan 8.210 nan 0.000 0.507 379 K N 7.687 128.133 120.400 0.078 0.000 2.389 379 K HA 0.384 4.831 4.320 0.210 0.000 0.261 379 K C -2.471 174.235 176.600 0.176 0.000 1.014 379 K CA -1.764 54.514 56.287 -0.016 0.000 0.920 379 K CB 1.174 33.461 32.500 -0.355 0.000 1.149 379 K HN 0.195 nan 8.250 nan 0.000 0.444 380 P HA -0.091 nan 4.420 nan 0.000 0.262 380 P C 0.714 178.148 177.300 0.223 0.000 1.182 380 P CA 1.054 64.243 63.100 0.148 0.000 0.761 380 P CB 0.562 32.320 31.700 0.096 0.000 0.795 381 G N 1.341 110.233 108.800 0.154 0.000 2.175 381 G HA2 -0.245 3.841 3.960 0.210 0.000 0.244 381 G HA3 -0.245 3.841 3.960 0.210 0.000 0.244 381 G C -0.378 174.490 174.900 -0.054 0.000 0.982 381 G CA -0.419 44.710 45.100 0.048 0.000 0.641 381 G HN 0.473 nan 8.290 nan 0.000 0.527 382 Y N 0.012 120.368 120.300 0.093 0.000 2.393 382 Y HA 0.587 5.257 4.550 0.199 0.000 0.341 382 Y C 1.401 177.390 175.900 0.147 0.000 0.988 382 Y CA -0.671 57.516 58.100 0.145 0.000 1.078 382 Y CB 1.509 40.105 38.460 0.227 0.000 1.203 382 Y HN 0.146 nan 8.280 nan 0.000 0.453 383 M N 1.438 121.182 119.600 0.241 0.000 2.493 383 M HA 0.547 5.154 4.480 0.210 0.000 0.244 383 M C 0.478 176.849 176.300 0.119 0.000 1.182 383 M CA 0.494 55.877 55.300 0.138 0.000 0.981 383 M CB -0.394 32.232 32.600 0.043 0.000 1.551 383 M HN 0.817 nan 8.290 nan 0.000 0.476 384 G N 1.622 110.513 108.800 0.151 0.000 2.587 384 G HA2 -0.182 3.904 3.960 0.210 0.000 0.212 384 G HA3 -0.182 3.904 3.960 0.210 0.000 0.212 384 G C -0.500 174.348 174.900 -0.086 0.000 1.327 384 G CA -0.319 44.708 45.100 -0.122 0.000 0.898 384 G HN 0.770 nan 8.290 nan 0.000 0.551 385 T N -1.817 112.631 114.554 -0.177 0.000 2.940 385 T HA 0.899 5.375 4.350 0.210 0.000 0.288 385 T C 0.696 175.417 174.700 0.036 0.000 1.045 385 T CA 0.665 62.761 62.100 -0.008 0.000 1.018 385 T CB 1.553 70.319 68.868 -0.170 0.000 1.151 385 T HN 2.424 nan 8.240 nan 0.000 0.529 386 A N 0.936 123.834 122.820 0.131 0.000 2.587 386 A HA 0.517 4.963 4.320 0.210 0.000 0.235 386 A C 1.031 178.610 177.584 -0.009 0.000 1.044 386 A CA -0.061 52.028 52.037 0.087 0.000 0.754 386 A CB -1.095 18.002 19.000 0.161 0.000 0.968 386 A HN 1.531 nan 8.150 nan 0.000 0.509 387 A N 2.339 125.117 122.820 -0.070 0.000 2.507 387 A HA 0.372 4.818 4.320 0.210 0.000 0.235 387 A C 1.639 179.126 177.584 -0.162 0.000 1.070 387 A CA 0.455 52.357 52.037 -0.225 0.000 0.768 387 A CB -0.147 18.574 19.000 -0.465 0.000 1.011 387 A HN 2.072 nan 8.150 nan 0.000 0.502 388 S N 0.070 115.674 115.700 -0.158 0.000 2.474 388 S HA -0.132 4.464 4.470 0.210 0.000 0.235 388 S C 1.352 175.910 174.600 -0.071 0.000 0.997 388 S CA 1.491 59.645 58.200 -0.075 0.000 0.949 388 S CB -0.801 62.370 63.200 -0.048 0.000 0.766 388 S HN 0.669 nan 8.310 nan 0.000 0.517 389 C N 0.668 119.861 119.300 -0.177 0.000 2.562 389 C HA 0.367 4.953 4.460 0.210 0.000 0.266 389 C C -0.030 175.058 174.990 0.163 0.000 1.382 389 C CA -0.555 58.414 59.018 -0.081 0.000 1.742 389 C CB -1.610 26.017 27.740 -0.189 0.000 1.812 389 C HN 0.517 nan 8.230 nan 0.000 0.559 390 Y N 0.438 120.733 120.300 -0.009 0.000 2.409 390 Y HA 0.416 5.077 4.550 0.186 0.000 0.343 390 Y C -0.373 175.552 175.900 0.041 0.000 0.973 390 Y CA -1.928 56.175 58.100 0.005 0.000 1.064 390 Y CB 0.545 38.998 38.460 -0.012 0.000 1.207 390 Y HN -0.023 nan 8.280 nan 0.000 0.452 391 D N 2.747 123.270 120.400 0.207 0.000 2.456 391 D HA 0.393 5.159 4.640 0.210 0.000 0.219 391 D C -1.123 175.319 176.300 0.237 0.000 1.126 391 D CA -0.038 54.077 54.000 0.191 0.000 0.890 391 D CB 0.439 41.323 40.800 0.140 0.000 1.025 391 D HN 0.169 nan 8.370 nan 0.000 0.511 392 V N 4.432 124.495 119.914 0.249 0.000 2.427 392 V HA 0.480 4.726 4.120 0.210 0.000 0.286 392 V C 0.191 176.524 176.094 0.398 0.000 1.034 392 V CA -0.643 61.788 62.300 0.218 0.000 0.893 392 V CB 1.483 33.290 31.823 -0.027 0.000 0.982 392 V HN 0.455 nan 8.190 nan 0.000 0.452 393 Q N 2.996 122.983 119.800 0.312 0.000 2.501 393 Q HA 0.556 5.022 4.340 0.210 0.000 0.288 393 Q C -1.362 174.716 176.000 0.130 0.000 1.051 393 Q CA -0.832 55.114 55.803 0.238 0.000 0.788 393 Q CB 2.945 31.699 28.738 0.027 0.000 1.469 393 Q HN 0.466 nan 8.270 nan 0.000 0.416 394 I N 2.881 123.499 120.570 0.080 0.000 2.325 394 I HA 0.397 4.693 4.170 0.210 0.000 0.291 394 I C 0.508 176.534 176.117 -0.151 0.000 1.019 394 I CA -0.339 60.953 61.300 -0.013 0.000 1.302 394 I CB 0.040 38.038 38.000 -0.004 0.000 1.401 394 I HN 0.534 nan 8.210 nan 0.000 0.485 395 I N 3.341 123.784 120.570 -0.212 0.000 2.785 395 I HA 0.648 4.944 4.170 0.210 0.000 0.302 395 I C -0.479 175.541 176.117 -0.163 0.000 1.069 395 I CA -0.868 60.271 61.300 -0.268 0.000 1.045 395 I CB 2.337 40.040 38.000 -0.495 0.000 1.236 395 I HN 0.444 nan 8.210 nan 0.000 0.429 396 D N 2.538 122.862 120.400 -0.126 0.000 2.478 396 D HA 0.154 4.920 4.640 0.210 0.000 0.269 396 D C 0.426 176.682 176.300 -0.073 0.000 1.232 396 D CA -0.158 53.791 54.000 -0.086 0.000 1.059 396 D CB 0.451 41.212 40.800 -0.064 0.000 1.104 396 D HN 0.571 nan 8.370 nan 0.000 0.566 397 D N -1.397 118.969 120.400 -0.057 0.000 2.182 397 D HA -0.115 4.651 4.640 0.210 0.000 0.201 397 D C 1.358 177.638 176.300 -0.033 0.000 0.986 397 D CA 1.182 55.154 54.000 -0.047 0.000 0.847 397 D CB -0.017 40.758 40.800 -0.041 0.000 0.942 397 D HN 0.216 nan 8.370 nan 0.000 0.467 398 K N -1.185 119.200 120.400 -0.025 0.000 2.374 398 K HA 0.349 4.795 4.320 0.210 0.000 0.196 398 K C 1.379 177.984 176.600 0.008 0.000 1.023 398 K CA 0.492 56.774 56.287 -0.007 0.000 1.103 398 K CB 0.627 33.124 32.500 -0.004 0.000 0.848 398 K HN 0.366 nan 8.250 nan 0.000 0.528 399 G N 1.258 110.052 108.800 -0.009 0.000 2.157 399 G HA2 -0.254 3.832 3.960 0.210 0.000 0.239 399 G HA3 -0.254 3.832 3.960 0.210 0.000 0.239 399 G C -0.244 174.664 174.900 0.012 0.000 0.982 399 G CA -0.029 45.082 45.100 0.019 0.000 0.650 399 G HN 0.551 nan 8.290 nan 0.000 0.527 400 N N -0.194 118.495 118.700 -0.018 0.000 2.529 400 N HA 0.453 5.320 4.740 0.210 0.000 0.278 400 N C 0.430 175.892 175.510 -0.081 0.000 1.146 400 N CA -0.484 52.560 53.050 -0.010 0.000 0.980 400 N CB 1.760 40.246 38.487 -0.002 0.000 1.124 400 N HN 0.069 nan 8.380 nan 0.000 0.458 401 V N 2.985 122.870 119.914 -0.050 0.000 2.585 401 V HA 0.020 4.266 4.120 0.210 0.000 0.296 401 V C 0.511 176.574 176.094 -0.053 0.000 1.035 401 V CA 0.098 62.350 62.300 -0.080 0.000 1.084 401 V CB -0.026 31.808 31.823 0.019 0.000 0.953 401 V HN 0.471 nan 8.190 nan 0.000 0.483 402 L N 7.478 128.659 121.223 -0.071 0.000 2.399 402 L HA 0.509 4.976 4.340 0.210 0.000 0.265 402 L C -1.810 175.035 176.870 -0.041 0.000 1.089 402 L CA -1.689 53.118 54.840 -0.053 0.000 0.802 402 L CB 1.535 43.555 42.059 -0.065 0.000 1.180 402 L HN 0.488 nan 8.230 nan 0.000 0.454 403 P HA 0.238 nan 4.420 nan 0.000 0.276 403 P C -2.682 174.591 177.300 -0.046 0.000 1.252 403 P CA -1.588 61.492 63.100 -0.033 0.000 0.802 403 P CB -0.318 31.366 31.700 -0.026 0.000 1.035 404 P HA -0.014 nan 4.420 nan 0.000 0.268 404 P C 0.808 178.079 177.300 -0.047 0.000 1.208 404 P CA 0.917 63.980 63.100 -0.061 0.000 0.777 404 P CB -0.032 31.635 31.700 -0.056 0.000 0.875 405 G N 1.011 109.784 108.800 -0.045 0.000 2.179 405 G HA2 -0.179 3.907 3.960 0.210 0.000 0.260 405 G HA3 -0.179 3.907 3.960 0.210 0.000 0.260 405 G C 0.035 174.911 174.900 -0.039 0.000 0.977 405 G CA 0.275 45.355 45.100 -0.032 0.000 0.641 405 G HN 0.722 nan 8.290 nan 0.000 0.533 406 T N 0.656 115.182 114.554 -0.048 0.000 2.770 406 T HA 0.516 4.992 4.350 0.210 0.000 0.283 406 T C -0.044 174.620 174.700 -0.061 0.000 0.988 406 T CA -0.322 61.747 62.100 -0.051 0.000 0.957 406 T CB 2.216 71.055 68.868 -0.049 0.000 0.930 406 T HN 0.423 nan 8.240 nan 0.000 0.443 407 E N 2.012 122.171 120.200 -0.068 0.000 2.384 407 E HA 0.470 4.947 4.350 0.210 0.000 0.266 407 E C 0.408 176.958 176.600 -0.083 0.000 1.012 407 E CA -0.127 56.223 56.400 -0.083 0.000 0.901 407 E CB 0.281 29.923 29.700 -0.097 0.000 0.967 407 E HN 0.856 nan 8.360 nan 0.000 0.435 408 G N 3.328 112.075 108.800 -0.088 0.000 2.664 408 G HA2 0.139 4.225 3.960 0.210 0.000 0.303 408 G HA3 0.139 4.225 3.960 0.210 0.000 0.303 408 G C -1.393 173.448 174.900 -0.099 0.000 1.243 408 G CA -0.692 44.353 45.100 -0.092 0.000 0.826 408 G HN 0.548 nan 8.290 nan 0.000 0.498 409 D N 0.635 120.974 120.400 -0.102 0.000 2.210 409 D HA 0.409 5.175 4.640 0.210 0.000 0.249 409 D C 0.177 176.429 176.300 -0.081 0.000 1.078 409 D CA 0.060 54.000 54.000 -0.099 0.000 0.875 409 D CB 2.176 42.910 40.800 -0.109 0.000 1.175 409 D HN 0.225 nan 8.370 nan 0.000 0.440 410 I N 1.232 121.776 120.570 -0.044 0.000 2.441 410 I HA 0.378 4.674 4.170 0.210 0.000 0.287 410 I C 1.050 177.165 176.117 -0.002 0.000 1.049 410 I CA -0.054 61.244 61.300 -0.004 0.000 1.381 410 I CB 1.220 39.227 38.000 0.013 0.000 1.409 410 I HN 0.252 nan 8.210 nan 0.000 0.523 411 G N 6.493 115.299 108.800 0.010 0.000 2.667 411 G HA2 0.718 4.805 3.960 0.210 0.000 0.298 411 G HA3 0.718 4.805 3.960 0.210 0.000 0.298 411 G C -1.201 173.873 174.900 0.290 0.000 1.377 411 G CA -0.515 44.653 45.100 0.115 0.000 0.964 411 G HN 0.455 nan 8.290 nan 0.000 0.493 412 I N 1.090 121.873 120.570 0.355 0.000 2.362 412 I HA 0.376 4.672 4.170 0.210 0.000 0.289 412 I C 0.672 176.872 176.117 0.138 0.000 0.994 412 I CA -0.813 60.590 61.300 0.173 0.000 1.158 412 I CB 1.941 39.829 38.000 -0.186 0.000 1.315 412 I HN 0.366 nan 8.210 nan 0.000 0.451 413 R N 4.902 125.363 120.500 -0.066 0.000 2.480 413 R HA 0.081 4.548 4.340 0.210 0.000 0.303 413 R C 0.668 176.807 176.300 -0.269 0.000 0.985 413 R CA 0.196 55.964 56.100 -0.552 0.000 1.051 413 R CB 0.528 30.561 30.300 -0.444 0.000 0.935 413 R HN 0.677 nan 8.270 nan 0.000 0.410 414 V N 0.431 120.199 119.914 -0.245 0.000 3.432 414 V HA 0.356 4.602 4.120 0.210 0.000 0.298 414 V C -0.117 175.920 176.094 -0.094 0.000 1.464 414 V CA -0.034 62.197 62.300 -0.114 0.000 1.046 414 V CB 0.066 31.873 31.823 -0.027 0.000 0.887 414 V HN 0.532 nan 8.190 nan 0.000 0.441 415 K N 1.593 121.906 120.400 -0.145 0.000 2.422 415 K HA 0.543 4.989 4.320 0.210 0.000 0.251 415 K C -2.260 174.280 176.600 -0.100 0.000 0.933 415 K CA -1.435 54.798 56.287 -0.089 0.000 0.798 415 K CB 2.993 35.453 32.500 -0.068 0.000 1.238 415 K HN -0.127 nan 8.250 nan 0.000 0.428 416 P HA 0.009 nan 4.420 nan 0.000 0.224 416 P C 0.041 177.373 177.300 0.053 0.000 1.157 416 P CA 0.727 63.825 63.100 -0.003 0.000 0.799 416 P CB 0.467 32.163 31.700 -0.007 0.000 0.809 417 I N 1.138 121.741 120.570 0.056 0.000 2.325 417 I HA 0.245 4.541 4.170 0.210 0.000 0.291 417 I C 0.972 177.083 176.117 -0.009 0.000 1.019 417 I CA -0.944 60.401 61.300 0.075 0.000 1.302 417 I CB 0.933 38.984 38.000 0.086 0.000 1.401 417 I HN -0.215 nan 8.210 nan 0.000 0.485 418 R N 8.977 129.456 120.500 -0.034 0.000 2.316 418 R HA 0.288 4.754 4.340 0.210 0.000 0.314 418 R C -2.355 173.917 176.300 -0.048 0.000 1.069 418 R CA -1.244 54.821 56.100 -0.059 0.000 0.959 418 R CB 0.640 30.893 30.300 -0.077 0.000 0.987 418 R HN 0.305 nan 8.270 nan 0.000 0.446 419 P HA 0.052 nan 4.420 nan 0.000 0.277 419 P C -0.243 177.104 177.300 0.078 0.000 1.240 419 P CA -0.211 62.929 63.100 0.066 0.000 0.798 419 P CB 0.782 32.603 31.700 0.203 0.000 0.979 420 I N 1.398 121.992 120.570 0.040 0.000 2.821 420 I HA 0.066 4.362 4.170 0.210 0.000 0.294 420 I C 1.743 177.900 176.117 0.067 0.000 1.210 420 I CA 1.801 63.105 61.300 0.007 0.000 1.430 420 I CB -0.723 37.244 38.000 -0.055 0.000 1.356 420 I HN 0.806 nan 8.210 nan 0.000 0.563 421 G N 5.740 114.588 108.800 0.079 0.000 2.278 421 G HA2 -0.172 3.915 3.960 0.210 0.000 0.210 421 G HA3 -0.172 3.915 3.960 0.210 0.000 0.210 421 G C 0.229 175.266 174.900 0.229 0.000 1.000 421 G CA -0.702 44.476 45.100 0.131 0.000 0.635 421 G HN 0.396 nan 8.290 nan 0.000 0.495 422 I N 3.101 123.761 120.570 0.149 0.000 2.575 422 I HA 0.389 4.686 4.170 0.210 0.000 0.285 422 I C 1.524 177.626 176.117 -0.025 0.000 1.085 422 I CA -1.089 60.200 61.300 -0.018 0.000 1.403 422 I CB -0.171 37.721 38.000 -0.179 0.000 1.409 422 I HN 0.335 nan 8.210 nan 0.000 0.557 423 F N 3.704 123.332 119.950 -0.536 0.000 2.472 423 F HA 0.173 4.826 4.527 0.209 0.000 0.312 423 F C 1.206 176.686 175.800 -0.533 0.000 1.256 423 F CA -0.505 57.023 58.000 -0.786 0.000 1.275 423 F CB 0.234 38.533 39.000 -1.168 0.000 1.228 423 F HN 0.411 nan 8.300 nan 0.000 0.567 424 S N 0.088 115.319 115.700 -0.782 0.000 2.501 424 S HA 0.434 5.030 4.470 0.210 0.000 0.220 424 S C 0.516 174.492 174.600 -1.040 0.000 0.997 424 S CA 0.392 58.168 58.200 -0.705 0.000 0.919 424 S CB -0.115 62.846 63.200 -0.399 0.000 0.778 424 S HN 1.262 nan 8.310 nan 0.000 0.523 425 G N 0.290 107.935 108.800 -1.925 0.000 2.347 425 G HA2 0.126 4.212 3.960 0.210 0.000 0.477 425 G HA3 0.126 4.212 3.960 0.210 0.000 0.477 425 G C -1.748 172.647 174.900 -0.842 0.000 1.349 425 G CA -1.212 42.949 45.100 -1.564 0.000 1.000 425 G HN 0.076 nan 8.290 nan 0.000 0.605 426 Y N 0.173 120.401 120.300 -0.120 0.000 2.436 426 Y HA 0.417 5.094 4.550 0.211 0.000 0.343 426 Y C 1.409 177.278 175.900 -0.050 0.000 1.008 426 Y CA -0.477 57.650 58.100 0.046 0.000 1.241 426 Y CB 1.025 39.572 38.460 0.145 0.000 1.153 426 Y HN 0.390 nan 8.280 nan 0.000 0.521 427 V N 5.062 125.015 119.914 0.065 0.000 2.617 427 V HA -0.109 4.137 4.120 0.210 0.000 0.304 427 V C 0.354 176.459 176.094 0.020 0.000 1.040 427 V CA 0.444 62.737 62.300 -0.010 0.000 1.149 427 V CB 0.136 31.924 31.823 -0.058 0.000 0.914 427 V HN 0.928 nan 8.190 nan 0.000 0.487 428 D N 2.663 123.066 120.400 0.005 0.000 3.079 428 D HA -0.172 4.595 4.640 0.210 0.000 0.214 428 D C 0.351 176.672 176.300 0.035 0.000 1.145 428 D CA 1.371 55.378 54.000 0.013 0.000 0.958 428 D CB -1.016 39.789 40.800 0.008 0.000 1.117 428 D HN 0.715 nan 8.370 nan 0.000 0.416 429 N N -0.501 118.237 118.700 0.063 0.000 2.687 429 N HA 0.135 5.001 4.740 0.210 0.000 0.275 429 N C -1.946 173.635 175.510 0.118 0.000 1.789 429 N CA -1.062 52.041 53.050 0.088 0.000 0.806 429 N CB 0.962 39.508 38.487 0.099 0.000 1.256 429 N HN -0.066 nan 8.380 nan 0.000 0.500 430 P HA -0.038 nan 4.420 nan 0.000 0.222 430 P C 0.436 177.790 177.300 0.091 0.000 1.147 430 P CA 0.902 64.042 63.100 0.066 0.000 0.790 430 P CB 0.704 32.419 31.700 0.025 0.000 0.780 431 D N 0.390 120.838 120.400 0.080 0.000 2.097 431 D HA -0.111 4.655 4.640 0.210 0.000 0.197 431 D C 1.989 178.351 176.300 0.103 0.000 0.984 431 D CA 1.081 55.125 54.000 0.073 0.000 0.826 431 D CB -0.332 40.497 40.800 0.048 0.000 0.973 431 D HN 0.066 nan 8.370 nan 0.000 0.460 432 K N 0.330 120.805 120.400 0.124 0.000 2.147 432 K HA -0.034 4.413 4.320 0.210 0.000 0.205 432 K C 2.055 178.857 176.600 0.336 0.000 1.049 432 K CA 0.784 57.159 56.287 0.147 0.000 0.936 432 K CB -0.626 31.893 32.500 0.032 0.000 0.722 432 K HN 0.184 nan 8.250 nan 0.000 0.446 433 T N 1.164 115.976 114.554 0.429 0.000 2.777 433 T HA -0.098 4.378 4.350 0.210 0.000 0.266 433 T C 1.973 176.872 174.700 0.331 0.000 1.040 433 T CA 1.424 63.814 62.100 0.484 0.000 1.141 433 T CB -0.186 68.830 68.868 0.246 0.000 0.868 433 T HN 0.298 nan 8.240 nan 0.000 0.444 434 A N 1.382 124.316 122.820 0.190 0.000 1.972 434 A HA 0.223 4.669 4.320 0.210 0.000 0.219 434 A C 2.551 180.187 177.584 0.086 0.000 1.169 434 A CA 1.588 53.697 52.037 0.121 0.000 0.635 434 A CB -0.890 18.157 19.000 0.078 0.000 0.810 434 A HN 0.505 nan 8.150 nan 0.000 0.446 435 A N -0.333 122.536 122.820 0.082 0.000 2.119 435 A HA -0.067 4.379 4.320 0.210 0.000 0.217 435 A C 1.515 179.073 177.584 -0.045 0.000 1.153 435 A CA 1.360 53.412 52.037 0.024 0.000 0.692 435 A CB -0.322 18.695 19.000 0.028 0.000 0.799 435 A HN 0.476 nan 8.150 nan 0.000 0.458 436 N N -0.570 118.072 118.700 -0.097 0.000 2.230 436 N HA 0.233 5.099 4.740 0.210 0.000 0.202 436 N C -0.399 174.882 175.510 -0.381 0.000 1.119 436 N CA 0.130 52.938 53.050 -0.403 0.000 0.851 436 N CB 0.253 38.148 38.487 -0.986 0.000 0.990 436 N HN 0.430 nan 8.380 nan 0.000 0.497 437 I N 0.899 121.424 120.570 -0.076 0.000 2.315 437 I HA 0.222 4.518 4.170 0.210 0.000 0.291 437 I C 0.492 176.621 176.117 0.020 0.000 1.006 437 I CA -0.450 60.873 61.300 0.038 0.000 1.265 437 I CB 1.063 39.143 38.000 0.134 0.000 1.387 437 I HN -0.246 nan 8.210 nan 0.000 0.475 438 R N 5.370 125.899 120.500 0.048 0.000 2.409 438 R HA 0.536 5.003 4.340 0.210 0.000 0.313 438 R C 0.477 176.854 176.300 0.130 0.000 0.953 438 R CA 0.267 56.401 56.100 0.057 0.000 0.849 438 R CB 1.246 31.557 30.300 0.019 0.000 1.171 438 R HN 0.876 nan 8.270 nan 0.000 0.458 439 G N 3.901 112.759 108.800 0.098 0.000 2.591 439 G HA2 -0.370 3.716 3.960 0.210 0.000 0.298 439 G HA3 -0.370 3.716 3.960 0.210 0.000 0.298 439 G C 0.173 175.128 174.900 0.092 0.000 1.195 439 G CA 0.555 45.722 45.100 0.111 0.000 0.989 439 G HN 0.688 nan 8.290 nan 0.000 0.551 440 D N 0.810 121.263 120.400 0.087 0.000 2.340 440 D HA 0.311 5.077 4.640 0.210 0.000 0.220 440 D C 0.428 176.560 176.300 -0.281 0.000 1.039 440 D CA 0.511 54.440 54.000 -0.118 0.000 0.866 440 D CB 0.003 40.639 40.800 -0.273 0.000 0.913 440 D HN 0.170 nan 8.370 nan 0.000 0.523 441 F N 0.036 120.015 119.950 0.048 0.000 2.508 441 F HA 0.274 4.910 4.527 0.182 0.000 0.325 441 F C 0.219 176.077 175.800 0.098 0.000 1.090 441 F CA -1.430 56.608 58.000 0.064 0.000 0.945 441 F CB 1.578 40.597 39.000 0.032 0.000 1.156 441 F HN -0.117 nan 8.300 nan 0.000 0.463 442 W N 6.220 127.591 121.300 0.119 0.000 2.287 442 W HA 0.489 5.269 4.660 0.199 0.000 0.313 442 W C -1.670 174.897 176.519 0.080 0.000 1.267 442 W CA -0.786 56.601 57.345 0.070 0.000 1.201 442 W CB 0.791 30.252 29.460 0.002 0.000 1.196 442 W HN 0.381 nan 8.180 nan 0.000 0.536 443 L N 7.404 128.226 121.223 -0.670 0.000 2.265 443 L HA 0.077 4.543 4.340 0.210 0.000 0.288 443 L C 1.184 177.717 176.870 -0.562 0.000 1.058 443 L CA -0.683 53.879 54.840 -0.463 0.000 0.809 443 L CB 1.281 43.112 42.059 -0.381 0.000 1.179 443 L HN 0.468 nan 8.230 nan 0.000 0.429 444 L N 2.952 124.089 121.223 -0.142 0.000 2.291 444 L HA 0.035 4.501 4.340 0.210 0.000 0.214 444 L C 1.719 178.578 176.870 -0.017 0.000 1.120 444 L CA 1.419 56.271 54.840 0.019 0.000 0.799 444 L CB -0.413 41.743 42.059 0.162 0.000 0.925 444 L HN 1.015 nan 8.230 nan 0.000 0.446 445 G N -1.246 107.512 108.800 -0.070 0.000 2.143 445 G HA2 -0.227 3.859 3.960 0.210 0.000 0.249 445 G HA3 -0.227 3.859 3.960 0.210 0.000 0.249 445 G C -0.098 174.802 174.900 0.000 0.000 0.981 445 G CA 0.175 45.244 45.100 -0.052 0.000 0.665 445 G HN 0.338 nan 8.290 nan 0.000 0.528 446 D N 0.181 120.609 120.400 0.047 0.000 2.198 446 D HA 0.497 5.263 4.640 0.210 0.000 0.247 446 D C 0.599 176.835 176.300 -0.107 0.000 1.010 446 D CA -0.602 53.416 54.000 0.030 0.000 0.880 446 D CB 1.026 41.995 40.800 0.282 0.000 1.209 446 D HN 0.089 nan 8.370 nan 0.000 0.451 447 R N 0.510 120.854 120.500 -0.259 0.000 2.531 447 R HA 0.725 5.191 4.340 0.210 0.000 0.273 447 R C 0.503 176.618 176.300 -0.309 0.000 1.070 447 R CA -0.581 55.362 56.100 -0.262 0.000 1.112 447 R CB 1.041 31.163 30.300 -0.297 0.000 1.049 447 R HN 0.621 nan 8.270 nan 0.000 0.508 448 G N 0.471 109.162 108.800 -0.181 0.000 2.600 448 G HA2 0.596 4.682 3.960 0.210 0.000 0.293 448 G HA3 0.596 4.682 3.960 0.210 0.000 0.293 448 G C -1.279 173.583 174.900 -0.064 0.000 1.408 448 G CA -0.651 44.377 45.100 -0.121 0.000 0.782 448 G HN 0.368 nan 8.290 nan 0.000 0.482 449 I N 0.018 120.564 120.570 -0.039 0.000 2.730 449 I HA 0.466 4.762 4.170 0.210 0.000 0.298 449 I C -0.620 175.455 176.117 -0.069 0.000 1.089 449 I CA -0.859 60.411 61.300 -0.050 0.000 1.041 449 I CB 2.735 40.700 38.000 -0.059 0.000 1.235 449 I HN 0.411 nan 8.210 nan 0.000 0.423 450 K N 3.874 124.179 120.400 -0.159 0.000 2.244 450 K HA 0.327 4.774 4.320 0.210 0.000 0.260 450 K C -0.952 175.561 176.600 -0.144 0.000 0.951 450 K CA -0.595 55.478 56.287 -0.356 0.000 0.826 450 K CB 1.581 33.744 32.500 -0.562 0.000 1.108 450 K HN 0.639 nan 8.250 nan 0.000 0.433 451 D N 1.964 122.325 120.400 -0.065 0.000 2.511 451 D HA -0.050 4.716 4.640 0.210 0.000 0.276 451 D C 0.833 177.089 176.300 -0.074 0.000 1.220 451 D CA -0.168 53.808 54.000 -0.041 0.000 1.077 451 D CB 0.495 41.249 40.800 -0.077 0.000 1.126 451 D HN 0.692 nan 8.370 nan 0.000 0.583 452 E N -0.973 119.183 120.200 -0.074 0.000 2.268 452 E HA -0.167 4.309 4.350 0.210 0.000 0.195 452 E C 0.128 176.709 176.600 -0.033 0.000 0.995 452 E CA 0.849 57.216 56.400 -0.055 0.000 0.836 452 E CB -0.243 29.422 29.700 -0.058 0.000 0.763 452 E HN 0.355 nan 8.360 nan 0.000 0.491 453 D N 0.156 120.544 120.400 -0.019 0.000 2.340 453 D HA 0.102 4.868 4.640 0.210 0.000 0.217 453 D C 0.934 177.318 176.300 0.140 0.000 1.081 453 D CA 0.702 54.743 54.000 0.069 0.000 0.842 453 D CB 0.976 41.821 40.800 0.075 0.000 0.934 453 D HN 0.416 nan 8.370 nan 0.000 0.511 454 G N 0.946 109.770 108.800 0.041 0.000 2.143 454 G HA2 -0.302 3.784 3.960 0.210 0.000 0.249 454 G HA3 -0.302 3.784 3.960 0.210 0.000 0.249 454 G C 0.034 174.899 174.900 -0.058 0.000 0.981 454 G CA -0.281 44.788 45.100 -0.052 0.000 0.665 454 G HN 0.367 nan 8.290 nan 0.000 0.528 455 Y N -0.687 119.531 120.300 -0.136 0.000 2.359 455 Y HA 0.541 5.221 4.550 0.216 0.000 0.330 455 Y C 0.817 176.738 175.900 0.036 0.000 1.143 455 Y CA -0.527 57.581 58.100 0.014 0.000 1.318 455 Y CB 0.509 38.924 38.460 -0.075 0.000 1.234 455 Y HN 0.086 nan 8.280 nan 0.000 0.522 456 F N 1.986 122.110 119.950 0.290 0.000 2.421 456 F HA 0.305 4.869 4.527 0.063 0.000 0.337 456 F C 0.050 175.925 175.800 0.125 0.000 1.105 456 F CA -0.675 57.425 58.000 0.167 0.000 1.049 456 F CB 1.442 40.438 39.000 -0.007 0.000 1.139 456 F HN 0.352 nan 8.300 nan 0.000 0.479 457 Q N 4.108 123.953 119.800 0.075 0.000 2.322 457 Q HA 0.307 4.773 4.340 0.210 0.000 0.265 457 Q C -1.270 174.678 176.000 -0.086 0.000 0.985 457 Q CA -0.869 54.797 55.803 -0.229 0.000 0.849 457 Q CB 1.214 29.601 28.738 -0.586 0.000 1.274 457 Q HN 0.647 nan 8.270 nan 0.000 0.449 458 F N 4.914 124.731 119.950 -0.220 0.000 2.495 458 F HA 0.140 4.789 4.527 0.203 0.000 0.365 458 F C 0.213 175.913 175.800 -0.165 0.000 1.090 458 F CA 0.258 58.131 58.000 -0.211 0.000 1.235 458 F CB 0.682 39.557 39.000 -0.208 0.000 1.119 458 F HN 0.641 nan 8.300 nan 0.000 0.562 459 M N 5.448 124.567 119.600 -0.802 0.000 2.412 459 M HA 0.330 4.936 4.480 0.210 0.000 0.315 459 M C 0.241 176.093 176.300 -0.747 0.000 1.092 459 M CA 0.358 55.301 55.300 -0.595 0.000 0.974 459 M CB -0.295 32.091 32.600 -0.357 0.000 1.437 459 M HN 0.801 nan 8.290 nan 0.000 0.524 460 G N 1.240 109.183 108.800 -1.428 0.000 2.465 460 G HA2 -0.046 4.040 3.960 0.210 0.000 0.681 460 G HA3 -0.046 4.040 3.960 0.210 0.000 0.681 460 G C -0.980 173.571 174.900 -0.581 0.000 1.340 460 G CA -1.129 43.472 45.100 -0.832 0.000 0.884 460 G HN 0.124 nan 8.290 nan 0.000 0.650 461 R N 0.305 120.721 120.500 -0.140 0.000 2.570 461 R HA 0.519 4.985 4.340 0.210 0.000 0.277 461 R C 1.423 177.651 176.300 -0.119 0.000 1.039 461 R CA 0.276 56.356 56.100 -0.033 0.000 1.065 461 R CB 0.842 31.166 30.300 0.039 0.000 0.964 461 R HN 1.266 nan 8.270 nan 0.000 0.428 462 A N 2.521 125.283 122.820 -0.098 0.000 2.275 462 A HA 0.029 4.475 4.320 0.210 0.000 0.212 462 A C 0.146 177.679 177.584 -0.085 0.000 1.201 462 A CA 0.578 52.548 52.037 -0.112 0.000 0.843 462 A CB -0.210 18.724 19.000 -0.109 0.000 0.873 462 A HN 0.762 nan 8.150 nan 0.000 0.492 463 D N -2.461 117.902 120.400 -0.062 0.000 2.989 463 D HA 0.210 4.976 4.640 0.210 0.000 0.284 463 D C -0.493 175.788 176.300 -0.032 0.000 1.212 463 D CA -0.343 53.629 54.000 -0.047 0.000 1.055 463 D CB -0.242 40.535 40.800 -0.039 0.000 1.351 463 D HN -0.170 nan 8.370 nan 0.000 0.611 464 D N -0.611 119.780 120.400 -0.016 0.000 2.339 464 D HA 0.221 4.987 4.640 0.210 0.000 0.217 464 D C 0.393 176.703 176.300 0.017 0.000 1.050 464 D CA -0.098 53.902 54.000 0.001 0.000 0.856 464 D CB 0.197 40.999 40.800 0.003 0.000 0.922 464 D HN 0.337 nan 8.370 nan 0.000 0.518 465 I N 1.486 122.066 120.570 0.016 0.000 2.710 465 I HA -0.045 4.251 4.170 0.210 0.000 0.286 465 I C 0.629 176.774 176.117 0.045 0.000 1.181 465 I CA 0.260 61.577 61.300 0.030 0.000 1.430 465 I CB 0.659 38.677 38.000 0.030 0.000 1.367 465 I HN -0.284 nan 8.210 nan 0.000 0.577 466 I N 6.170 126.772 120.570 0.053 0.000 2.392 466 I HA 0.223 4.519 4.170 0.210 0.000 0.295 466 I C 0.030 176.187 176.117 0.067 0.000 0.985 466 I CA -0.482 60.861 61.300 0.071 0.000 1.221 466 I CB 1.372 39.412 38.000 0.066 0.000 1.366 466 I HN 0.517 nan 8.210 nan 0.000 0.467 467 N N 4.342 123.086 118.700 0.073 0.000 2.479 467 N HA 0.268 5.134 4.740 0.210 0.000 0.261 467 N C -1.441 174.098 175.510 0.049 0.000 0.979 467 N CA -0.094 52.979 53.050 0.039 0.000 0.930 467 N CB 1.631 40.119 38.487 0.002 0.000 1.172 467 N HN 0.531 nan 8.380 nan 0.000 0.499 468 S N 2.278 118.015 115.700 0.061 0.000 2.707 468 S HA 0.385 4.981 4.470 0.210 0.000 0.312 468 S C -0.298 174.341 174.600 0.065 0.000 1.116 468 S CA -0.303 57.940 58.200 0.071 0.000 1.078 468 S CB -0.188 63.066 63.200 0.090 0.000 0.997 468 S HN 0.542 nan 8.310 nan 0.000 0.477 469 S N 3.157 118.836 115.700 -0.034 0.000 3.641 469 S HA -0.173 4.423 4.470 0.210 0.000 0.346 469 S C 1.154 175.549 174.600 -0.341 0.000 1.074 469 S CA 1.165 59.284 58.200 -0.134 0.000 1.026 469 S CB -1.886 61.278 63.200 -0.060 0.000 0.908 469 S HN 2.240 nan 8.310 nan 0.000 0.479 470 G N -1.451 107.168 108.800 -0.301 0.000 2.179 470 G HA2 -0.337 3.749 3.960 0.210 0.000 0.260 470 G HA3 -0.337 3.749 3.960 0.210 0.000 0.260 470 G C -0.165 174.383 174.900 -0.586 0.000 0.977 470 G CA 0.379 45.224 45.100 -0.424 0.000 0.641 470 G HN 0.693 nan 8.290 nan 0.000 0.533 471 Y N 0.021 120.146 120.300 -0.293 0.000 2.320 471 Y HA 0.637 5.314 4.550 0.211 0.000 0.324 471 Y C 1.005 176.772 175.900 -0.221 0.000 1.190 471 Y CA -0.901 56.971 58.100 -0.380 0.000 1.215 471 Y CB 0.926 39.225 38.460 -0.269 0.000 1.221 471 Y HN 0.167 nan 8.280 nan 0.000 0.486 472 R N 3.674 124.142 120.500 -0.054 0.000 2.215 472 R HA 0.577 5.044 4.340 0.210 0.000 0.336 472 R C -1.700 174.646 176.300 0.077 0.000 0.996 472 R CA -0.274 55.821 56.100 -0.009 0.000 0.847 472 R CB 0.051 30.316 30.300 -0.059 0.000 1.127 472 R HN 0.765 nan 8.270 nan 0.000 0.465 473 I N 3.333 123.954 120.570 0.086 0.000 2.406 473 I HA 0.316 4.612 4.170 0.210 0.000 0.290 473 I C 0.523 176.667 176.117 0.045 0.000 0.999 473 I CA -0.700 60.652 61.300 0.086 0.000 1.124 473 I CB 2.201 40.245 38.000 0.074 0.000 1.289 473 I HN 0.704 nan 8.210 nan 0.000 0.441 474 G N 7.034 115.853 108.800 0.031 0.000 2.349 474 G HA2 0.305 4.391 3.960 0.210 0.000 0.281 474 G HA3 0.305 4.391 3.960 0.210 0.000 0.281 474 G C -1.634 173.264 174.900 -0.003 0.000 1.182 474 G CA -1.025 44.083 45.100 0.013 0.000 0.899 474 G HN 0.408 nan 8.290 nan 0.000 0.455 475 P HA -0.120 nan 4.420 nan 0.000 0.216 475 P C 1.864 179.160 177.300 -0.007 0.000 1.150 475 P CA 1.012 64.114 63.100 0.003 0.000 0.837 475 P CB 0.306 32.017 31.700 0.017 0.000 0.786 476 S N 0.411 116.105 115.700 -0.010 0.000 2.400 476 S HA -0.170 4.426 4.470 0.210 0.000 0.232 476 S C 1.851 176.431 174.600 -0.034 0.000 1.025 476 S CA 1.349 59.540 58.200 -0.016 0.000 0.993 476 S CB -0.738 62.452 63.200 -0.015 0.000 0.808 476 S HN 0.385 nan 8.310 nan 0.000 0.478 477 E N 0.681 120.850 120.200 -0.053 0.000 2.051 477 E HA -0.110 4.366 4.350 0.210 0.000 0.192 477 E C 2.110 178.667 176.600 -0.073 0.000 0.991 477 E CA 1.379 57.728 56.400 -0.085 0.000 0.799 477 E CB -0.253 29.386 29.700 -0.103 0.000 0.748 477 E HN 0.297 nan 8.360 nan 0.000 0.449 478 V N 1.376 121.254 119.914 -0.060 0.000 2.453 478 V HA -0.212 4.035 4.120 0.210 0.000 0.247 478 V C 1.993 178.076 176.094 -0.018 0.000 1.048 478 V CA 1.739 64.008 62.300 -0.050 0.000 1.049 478 V CB -0.505 31.287 31.823 -0.052 0.000 0.672 478 V HN 0.204 nan 8.190 nan 0.000 0.457 479 E N 0.632 120.827 120.200 -0.008 0.000 2.058 479 E HA -0.233 4.243 4.350 0.210 0.000 0.194 479 E C 2.148 178.757 176.600 0.016 0.000 0.997 479 E CA 1.590 57.996 56.400 0.010 0.000 0.801 479 E CB -0.246 29.462 29.700 0.013 0.000 0.746 479 E HN 0.567 nan 8.360 nan 0.000 0.450 480 N N 0.716 119.419 118.700 0.004 0.000 2.104 480 N HA -0.173 4.693 4.740 0.210 0.000 0.190 480 N C 1.646 177.178 175.510 0.037 0.000 1.024 480 N CA 1.394 54.451 53.050 0.012 0.000 0.853 480 N CB -0.529 37.952 38.487 -0.009 0.000 1.008 480 N HN 0.174 nan 8.380 nan 0.000 0.424 481 A N 1.116 123.951 122.820 0.025 0.000 1.865 481 A HA -0.089 4.357 4.320 0.210 0.000 0.217 481 A C 2.383 180.081 177.584 0.190 0.000 1.191 481 A CA 1.127 53.199 52.037 0.058 0.000 0.623 481 A CB -0.890 18.094 19.000 -0.027 0.000 0.826 481 A HN 0.234 nan 8.150 nan 0.000 0.444 482 L N -1.099 120.197 121.223 0.122 0.000 2.046 482 L HA -0.193 4.273 4.340 0.210 0.000 0.208 482 L C 2.733 179.650 176.870 0.077 0.000 1.077 482 L CA 1.091 56.000 54.840 0.115 0.000 0.747 482 L CB -0.431 41.656 42.059 0.046 0.000 0.896 482 L HN 0.335 nan 8.230 nan 0.000 0.432 483 M N -0.564 119.071 119.600 0.059 0.000 2.358 483 M HA -0.194 4.412 4.480 0.210 0.000 0.264 483 M C 1.966 178.284 176.300 0.030 0.000 1.064 483 M CA 1.468 56.789 55.300 0.035 0.000 1.093 483 M CB -0.917 31.700 32.600 0.029 0.000 1.401 483 M HN 0.305 nan 8.290 nan 0.000 0.440 484 E N -1.026 119.216 120.200 0.070 0.000 2.268 484 E HA -0.130 4.346 4.350 0.210 0.000 0.195 484 E C 0.868 177.414 176.600 -0.089 0.000 0.995 484 E CA 0.288 56.716 56.400 0.046 0.000 0.836 484 E CB -0.074 29.731 29.700 0.176 0.000 0.763 484 E HN 0.412 nan 8.360 nan 0.000 0.491 485 H N 0.595 119.489 119.070 -0.294 0.000 2.683 485 H HA 0.030 4.712 4.556 0.210 0.000 0.339 485 H C -1.763 173.397 175.328 -0.281 0.000 1.081 485 H CA -1.969 53.822 56.048 -0.429 0.000 1.432 485 H CB 1.379 30.811 29.762 -0.550 0.000 1.462 485 H HN -0.133 nan 8.280 nan 0.000 0.557 486 P HA -0.120 nan 4.420 nan 0.000 0.219 486 P C 1.015 178.192 177.300 -0.205 0.000 1.146 486 P CA 1.590 64.597 63.100 -0.156 0.000 0.808 486 P CB 0.051 31.720 31.700 -0.051 0.000 0.779 487 A N -0.852 121.717 122.820 -0.419 0.000 2.066 487 A HA 0.003 4.450 4.320 0.210 0.000 0.218 487 A C 1.113 178.477 177.584 -0.366 0.000 1.157 487 A CA 0.801 52.222 52.037 -1.027 0.000 0.670 487 A CB -0.740 17.444 19.000 -1.361 0.000 0.804 487 A HN 0.094 nan 8.150 nan 0.000 0.453 488 V N 1.113 120.923 119.914 -0.173 0.000 2.350 488 V HA 0.224 4.470 4.120 0.210 0.000 0.276 488 V C 1.347 177.426 176.094 -0.025 0.000 1.028 488 V CA 0.245 62.501 62.300 -0.073 0.000 0.860 488 V CB 1.267 33.062 31.823 -0.046 0.000 0.990 488 V HN 0.381 nan 8.190 nan 0.000 0.453 489 V N 1.872 121.787 119.914 0.002 0.000 2.949 489 V HA 0.404 4.650 4.120 0.210 0.000 0.245 489 V C 0.533 176.642 176.094 0.024 0.000 1.086 489 V CA 0.829 63.139 62.300 0.018 0.000 1.097 489 V CB 0.262 32.102 31.823 0.029 0.000 0.762 489 V HN 0.814 nan 8.190 nan 0.000 0.470 490 E N -0.818 119.402 120.200 0.034 0.000 2.352 490 E HA 0.557 5.033 4.350 0.210 0.000 0.280 490 E C -1.375 175.257 176.600 0.054 0.000 0.930 490 E CA -0.268 56.155 56.400 0.038 0.000 0.765 490 E CB 2.444 32.166 29.700 0.037 0.000 1.219 490 E HN 0.308 nan 8.360 nan 0.000 0.434 491 T N 1.076 115.662 114.554 0.052 0.000 2.894 491 T HA 0.771 5.247 4.350 0.210 0.000 0.309 491 T C -1.920 172.826 174.700 0.076 0.000 1.208 491 T CA -0.176 61.968 62.100 0.074 0.000 1.016 491 T CB 1.437 70.338 68.868 0.056 0.000 1.192 491 T HN 0.518 nan 8.240 nan 0.000 0.491 492 A N 2.839 125.734 122.820 0.126 0.000 2.356 492 A HA 0.773 5.219 4.320 0.210 0.000 0.310 492 A C -1.046 176.647 177.584 0.182 0.000 1.075 492 A CA -0.548 51.562 52.037 0.121 0.000 0.746 492 A CB 1.560 20.605 19.000 0.074 0.000 1.221 492 A HN 0.739 nan 8.150 nan 0.000 0.443 493 V N 4.238 124.218 119.914 0.110 0.000 2.384 493 V HA 0.591 4.837 4.120 0.210 0.000 0.287 493 V C -0.049 176.104 176.094 0.099 0.000 1.020 493 V CA -0.098 62.254 62.300 0.087 0.000 0.850 493 V CB 0.671 32.510 31.823 0.026 0.000 0.987 493 V HN 0.846 nan 8.190 nan 0.000 0.436 494 I N 2.018 122.666 120.570 0.130 0.000 3.264 494 I HA 0.841 5.137 4.170 0.210 0.000 0.315 494 I C 0.077 176.278 176.117 0.140 0.000 1.154 494 I CA -0.811 60.581 61.300 0.154 0.000 0.962 494 I CB 2.454 40.596 38.000 0.238 0.000 1.265 494 I HN 0.524 nan 8.210 nan 0.000 0.463 495 S N 1.362 117.187 115.700 0.209 0.000 2.610 495 S HA 0.636 5.232 4.470 0.210 0.000 0.273 495 S C -0.225 174.540 174.600 0.274 0.000 1.274 495 S CA -0.470 57.878 58.200 0.246 0.000 1.023 495 S CB 1.386 64.794 63.200 0.346 0.000 0.962 495 S HN 0.777 nan 8.310 nan 0.000 0.523 496 S N 2.308 118.030 115.700 0.037 0.000 2.538 496 S HA 0.630 5.226 4.470 0.210 0.000 0.288 496 S C -2.991 171.286 174.600 -0.538 0.000 1.108 496 S CA -1.759 56.262 58.200 -0.299 0.000 0.971 496 S CB 1.438 64.487 63.200 -0.251 0.000 1.041 496 S HN 0.706 nan 8.310 nan 0.000 0.483 497 P HA 0.257 nan 4.420 nan 0.000 0.271 497 P C -1.246 175.793 177.300 -0.435 0.000 1.216 497 P CA 0.078 62.580 63.100 -0.997 0.000 0.771 497 P CB 0.505 31.487 31.700 -1.197 0.000 0.864 498 D N 3.681 123.938 120.400 -0.237 0.000 2.863 498 D HA 0.256 5.022 4.640 0.210 0.000 0.245 498 D C -1.473 174.778 176.300 -0.082 0.000 1.211 498 D CA -2.256 51.657 54.000 -0.145 0.000 0.888 498 D CB 1.573 42.306 40.800 -0.111 0.000 1.483 498 D HN 0.033 nan 8.370 nan 0.000 0.533 499 P HA -0.227 nan 4.420 nan 0.000 0.215 499 P C 1.219 178.507 177.300 -0.020 0.000 1.163 499 P CA 1.186 64.266 63.100 -0.033 0.000 0.894 499 P CB 0.221 31.904 31.700 -0.029 0.000 0.791 500 V N 0.003 119.902 119.914 -0.025 0.000 2.426 500 V HA -0.015 4.232 4.120 0.210 0.000 0.242 500 V C 2.440 178.520 176.094 -0.023 0.000 1.036 500 V CA 1.570 63.859 62.300 -0.017 0.000 1.044 500 V CB -1.090 30.723 31.823 -0.017 0.000 0.688 500 V HN 0.038 nan 8.190 nan 0.000 0.462 501 R N 0.129 120.611 120.500 -0.030 0.000 2.334 501 R HA 0.389 4.855 4.340 0.210 0.000 0.216 501 R C 1.775 178.063 176.300 -0.020 0.000 0.905 501 R CA 0.714 56.795 56.100 -0.031 0.000 1.064 501 R CB 0.474 30.756 30.300 -0.029 0.000 1.046 501 R HN 0.558 nan 8.270 nan 0.000 0.508 502 G N 1.564 110.359 108.800 -0.008 0.000 2.900 502 G HA2 -0.369 3.717 3.960 0.210 0.000 0.223 502 G HA3 -0.369 3.717 3.960 0.210 0.000 0.223 502 G C 0.106 175.035 174.900 0.049 0.000 1.293 502 G CA 0.411 45.531 45.100 0.033 0.000 0.792 502 G HN 0.415 nan 8.290 nan 0.000 0.527 503 E N -0.734 119.487 120.200 0.034 0.000 2.363 503 E HA 0.512 4.988 4.350 0.210 0.000 0.281 503 E C -0.755 175.845 176.600 0.001 0.000 0.953 503 E CA -0.375 56.060 56.400 0.058 0.000 0.778 503 E CB 2.285 32.111 29.700 0.211 0.000 1.220 503 E HN 1.223 nan 8.360 nan 0.000 0.431 504 V N 0.405 120.291 119.914 -0.047 0.000 3.001 504 V HA 0.641 4.888 4.120 0.210 0.000 0.314 504 V C -0.566 175.479 176.094 -0.081 0.000 1.099 504 V CA -0.880 61.372 62.300 -0.081 0.000 0.989 504 V CB 1.716 33.456 31.823 -0.139 0.000 1.040 504 V HN 0.471 nan 8.190 nan 0.000 0.434 505 V N 3.215 123.059 119.914 -0.116 0.000 2.450 505 V HA 0.254 4.500 4.120 0.210 0.000 0.281 505 V C 0.405 176.396 176.094 -0.172 0.000 1.019 505 V CA 0.256 62.485 62.300 -0.118 0.000 1.062 505 V CB 0.472 32.204 31.823 -0.152 0.000 0.979 505 V HN 1.021 nan 8.190 nan 0.000 0.477 506 K N 4.488 124.805 120.400 -0.139 0.000 2.221 506 K HA 0.774 5.220 4.320 0.210 0.000 0.258 506 K C -0.535 175.938 176.600 -0.212 0.000 0.944 506 K CA -0.596 55.557 56.287 -0.224 0.000 0.823 506 K CB 1.732 34.068 32.500 -0.274 0.000 1.113 506 K HN 0.712 nan 8.250 nan 0.000 0.431 507 A N 4.099 126.749 122.820 -0.283 0.000 2.304 507 A HA 0.596 5.043 4.320 0.210 0.000 0.323 507 A C -1.297 176.056 177.584 -0.385 0.000 1.195 507 A CA -0.677 51.237 52.037 -0.204 0.000 0.826 507 A CB 0.220 19.140 19.000 -0.135 0.000 1.184 507 A HN 0.630 nan 8.150 nan 0.000 0.496 508 F N 1.771 121.674 119.950 -0.079 0.000 2.408 508 F HA 0.530 5.183 4.527 0.210 0.000 0.344 508 F C 0.178 175.957 175.800 -0.036 0.000 1.112 508 F CA -0.266 57.692 58.000 -0.069 0.000 1.096 508 F CB 1.969 40.948 39.000 -0.034 0.000 1.129 508 F HN 0.247 nan 8.300 nan 0.000 0.486 509 V N 4.381 124.376 119.914 0.136 0.000 2.577 509 V HA 0.392 4.638 4.120 0.210 0.000 0.303 509 V C -0.653 175.577 176.094 0.228 0.000 1.042 509 V CA -0.910 61.486 62.300 0.160 0.000 0.872 509 V CB 2.090 34.016 31.823 0.172 0.000 0.998 509 V HN 0.448 nan 8.190 nan 0.000 0.423 510 V N 6.331 126.338 119.914 0.155 0.000 2.432 510 V HA 0.416 4.663 4.120 0.210 0.000 0.275 510 V C 0.056 176.207 176.094 0.094 0.000 1.043 510 V CA -0.366 62.011 62.300 0.129 0.000 0.925 510 V CB 1.434 33.307 31.823 0.084 0.000 0.985 510 V HN 0.611 nan 8.190 nan 0.000 0.466 511 L N 3.997 125.265 121.223 0.076 0.000 2.334 511 L HA 0.615 5.081 4.340 0.210 0.000 0.277 511 L C 0.885 177.782 176.870 0.045 0.000 1.075 511 L CA -0.408 54.439 54.840 0.012 0.000 0.804 511 L CB 1.368 43.380 42.059 -0.078 0.000 1.174 511 L HN 0.772 nan 8.230 nan 0.000 0.438 512 A N 2.376 125.229 122.820 0.054 0.000 2.546 512 A HA 0.072 4.518 4.320 0.210 0.000 0.243 512 A C 1.294 179.006 177.584 0.213 0.000 1.063 512 A CA 0.090 52.219 52.037 0.153 0.000 0.757 512 A CB 0.211 19.358 19.000 0.245 0.000 0.991 512 A HN 0.894 nan 8.150 nan 0.000 0.503 513 S N 1.291 117.072 115.700 0.135 0.000 2.383 513 S HA -0.273 4.323 4.470 0.210 0.000 0.229 513 S C 2.064 176.716 174.600 0.086 0.000 1.030 513 S CA 1.815 60.069 58.200 0.090 0.000 1.002 513 S CB -0.344 62.885 63.200 0.050 0.000 0.829 513 S HN 0.988 nan 8.310 nan 0.000 0.467 514 Q N 0.895 120.754 119.800 0.098 0.000 2.197 514 Q HA -0.111 4.355 4.340 0.210 0.000 0.207 514 Q C 1.265 177.198 176.000 -0.110 0.000 0.984 514 Q CA 1.783 57.558 55.803 -0.047 0.000 0.869 514 Q CB -0.683 27.982 28.738 -0.121 0.000 0.906 514 Q HN 0.565 nan 8.270 nan 0.000 0.426 515 F N -0.151 119.851 119.950 0.087 0.000 2.797 515 F HA 0.234 4.887 4.527 0.211 0.000 0.302 515 F C 1.268 177.120 175.800 0.087 0.000 1.130 515 F CA -0.032 58.120 58.000 0.255 0.000 1.387 515 F CB 0.242 39.324 39.000 0.137 0.000 1.107 515 F HN 0.044 nan 8.300 nan 0.000 0.577 516 L N -0.415 120.866 121.223 0.096 0.000 2.275 516 L HA -0.176 4.290 4.340 0.210 0.000 0.215 516 L C 2.395 179.243 176.870 -0.037 0.000 1.119 516 L CA 1.321 56.162 54.840 0.002 0.000 0.790 516 L CB -0.534 41.523 42.059 -0.004 0.000 0.919 516 L HN 0.207 nan 8.230 nan 0.000 0.443 517 S N -2.881 112.760 115.700 -0.098 0.000 2.501 517 S HA 0.007 4.604 4.470 0.210 0.000 0.220 517 S C 0.916 175.416 174.600 -0.167 0.000 0.997 517 S CA -0.326 57.785 58.200 -0.149 0.000 0.919 517 S CB -0.353 62.722 63.200 -0.208 0.000 0.778 517 S HN 0.328 nan 8.310 nan 0.000 0.523 518 H N 2.652 121.696 119.070 -0.043 0.000 2.836 518 H HA 0.106 4.788 4.556 0.211 0.000 0.368 518 H C 0.095 175.414 175.328 -0.015 0.000 1.164 518 H CA 0.395 56.432 56.048 -0.018 0.000 1.425 518 H CB 0.198 29.981 29.762 0.035 0.000 1.414 518 H HN 0.381 nan 8.280 nan 0.000 0.614 519 D N 2.380 122.859 120.400 0.133 0.000 2.493 519 D HA -0.041 4.725 4.640 0.210 0.000 0.240 519 D C -1.672 174.692 176.300 0.106 0.000 1.142 519 D CA -1.186 52.869 54.000 0.091 0.000 0.872 519 D CB 1.237 42.084 40.800 0.078 0.000 1.173 519 D HN 0.249 nan 8.370 nan 0.000 0.467 520 P HA -0.108 nan 4.420 nan 0.000 0.216 520 P C 1.141 178.566 177.300 0.208 0.000 1.153 520 P CA 1.892 65.097 63.100 0.176 0.000 0.848 520 P CB 0.098 31.927 31.700 0.216 0.000 0.787 521 E N 0.529 120.808 120.200 0.132 0.000 2.072 521 E HA -0.260 4.216 4.350 0.210 0.000 0.191 521 E C 2.094 178.747 176.600 0.088 0.000 0.985 521 E CA 1.580 58.038 56.400 0.098 0.000 0.801 521 E CB -1.577 28.161 29.700 0.065 0.000 0.750 521 E HN 0.407 nan 8.360 nan 0.000 0.452 522 Q N -0.798 119.052 119.800 0.084 0.000 2.061 522 Q HA -0.132 4.334 4.340 0.210 0.000 0.204 522 Q C 2.294 178.334 176.000 0.066 0.000 0.984 522 Q CA 1.831 57.676 55.803 0.071 0.000 0.846 522 Q CB -0.237 28.548 28.738 0.078 0.000 0.902 522 Q HN 0.488 nan 8.270 nan 0.000 0.421 523 L N 0.479 121.751 121.223 0.081 0.000 2.093 523 L HA -0.102 4.364 4.340 0.210 0.000 0.208 523 L C 2.106 179.030 176.870 0.090 0.000 1.085 523 L CA 2.070 56.934 54.840 0.040 0.000 0.755 523 L CB -0.799 41.259 42.059 -0.002 0.000 0.904 523 L HN 0.209 nan 8.230 nan 0.000 0.435 524 T N -0.264 114.400 114.554 0.184 0.000 2.684 524 T HA -0.222 4.254 4.350 0.210 0.000 0.267 524 T C 1.879 176.608 174.700 0.049 0.000 1.036 524 T CA 1.925 64.097 62.100 0.120 0.000 1.148 524 T CB -0.153 68.757 68.868 0.069 0.000 0.863 524 T HN 0.356 nan 8.240 nan 0.000 0.436 525 K N 0.706 121.134 120.400 0.047 0.000 2.097 525 K HA -0.080 4.367 4.320 0.210 0.000 0.205 525 K C 2.436 179.047 176.600 0.018 0.000 1.050 525 K CA 1.076 57.381 56.287 0.030 0.000 0.938 525 K CB -0.109 32.408 32.500 0.028 0.000 0.718 525 K HN 0.446 nan 8.250 nan 0.000 0.442 526 E N 1.259 121.468 120.200 0.015 0.000 2.051 526 E HA -0.194 4.282 4.350 0.210 0.000 0.192 526 E C 1.982 178.582 176.600 -0.001 0.000 0.991 526 E CA 0.964 57.373 56.400 0.015 0.000 0.799 526 E CB 0.038 29.744 29.700 0.010 0.000 0.748 526 E HN 0.224 nan 8.360 nan 0.000 0.449 527 L N 0.336 121.512 121.223 -0.078 0.000 2.027 527 L HA -0.205 4.261 4.340 0.210 0.000 0.206 527 L C 2.769 179.665 176.870 0.042 0.000 1.074 527 L CA 1.291 56.079 54.840 -0.086 0.000 0.745 527 L CB -0.464 41.516 42.059 -0.133 0.000 0.898 527 L HN 0.210 nan 8.230 nan 0.000 0.433 528 Q N -0.482 119.346 119.800 0.046 0.000 2.096 528 Q HA -0.299 4.168 4.340 0.210 0.000 0.204 528 Q C 2.229 178.213 176.000 -0.026 0.000 0.982 528 Q CA 1.815 57.672 55.803 0.090 0.000 0.850 528 Q CB -0.140 28.680 28.738 0.136 0.000 0.901 528 Q HN 0.314 nan 8.270 nan 0.000 0.422 529 Q N 0.032 119.816 119.800 -0.028 0.000 2.119 529 Q HA -0.217 4.249 4.340 0.210 0.000 0.201 529 Q C 1.694 177.685 176.000 -0.015 0.000 0.972 529 Q CA 1.981 57.751 55.803 -0.055 0.000 0.847 529 Q CB -0.298 28.430 28.738 -0.016 0.000 0.903 529 Q HN 0.552 nan 8.270 nan 0.000 0.433 530 H N -0.960 118.100 119.070 -0.017 0.000 2.353 530 H HA -0.050 4.632 4.556 0.210 0.000 0.300 530 H C 1.636 176.958 175.328 -0.009 0.000 1.090 530 H CA 2.009 58.067 56.048 0.017 0.000 1.327 530 H CB -0.105 29.714 29.762 0.094 0.000 1.383 530 H HN 0.133 nan 8.280 nan 0.000 0.508 531 V N 0.869 120.712 119.914 -0.118 0.000 2.358 531 V HA -0.214 4.032 4.120 0.210 0.000 0.246 531 V C 2.286 178.265 176.094 -0.192 0.000 1.047 531 V CA 2.161 64.364 62.300 -0.162 0.000 1.035 531 V CB -0.428 31.394 31.823 -0.002 0.000 0.658 531 V HN 0.409 nan 8.190 nan 0.000 0.452 532 K N 0.932 121.231 120.400 -0.169 0.000 2.147 532 K HA -0.159 4.288 4.320 0.210 0.000 0.205 532 K C 2.364 178.861 176.600 -0.172 0.000 1.049 532 K CA 1.713 57.885 56.287 -0.192 0.000 0.936 532 K CB -0.316 32.024 32.500 -0.266 0.000 0.722 532 K HN 0.645 nan 8.250 nan 0.000 0.446 533 S N 0.357 115.948 115.700 -0.182 0.000 2.428 533 S HA -0.072 4.524 4.470 0.210 0.000 0.230 533 S C 1.980 176.481 174.600 -0.165 0.000 1.014 533 S CA 0.923 59.033 58.200 -0.150 0.000 0.957 533 S CB -0.211 62.921 63.200 -0.114 0.000 0.784 533 S HN 0.187 nan 8.310 nan 0.000 0.499 534 V N -2.508 117.262 119.914 -0.239 0.000 3.661 534 V HA 0.431 4.677 4.120 0.210 0.000 0.271 534 V C 0.614 176.619 176.094 -0.148 0.000 1.315 534 V CA 0.513 62.699 62.300 -0.190 0.000 1.072 534 V CB -0.194 31.481 31.823 -0.247 0.000 0.830 534 V HN 0.475 nan 8.190 nan 0.000 0.443 535 T N 0.154 114.610 114.554 -0.164 0.000 2.843 535 T HA 0.699 5.175 4.350 0.210 0.000 0.302 535 T C -0.347 174.243 174.700 -0.184 0.000 1.232 535 T CA 0.118 62.123 62.100 -0.158 0.000 1.009 535 T CB 1.567 70.329 68.868 -0.176 0.000 1.254 535 T HN 0.993 nan 8.240 nan 0.000 0.504 536 A N 3.734 126.435 122.820 -0.199 0.000 2.573 536 A HA 0.326 4.772 4.320 0.210 0.000 0.250 536 A C -1.535 175.847 177.584 -0.336 0.000 1.049 536 A CA -0.478 51.441 52.037 -0.197 0.000 0.767 536 A CB -0.376 18.554 19.000 -0.118 0.000 0.965 536 A HN 0.692 nan 8.150 nan 0.000 0.514 537 P HA -0.196 nan 4.420 nan 0.000 0.221 537 P C 0.970 178.240 177.300 -0.049 0.000 1.145 537 P CA 1.698 64.730 63.100 -0.114 0.000 0.795 537 P CB -0.204 31.458 31.700 -0.064 0.000 0.775 538 Y N 0.949 121.188 120.300 -0.102 0.000 2.569 538 Y HA -0.089 4.587 4.550 0.211 0.000 0.293 538 Y C 1.418 177.197 175.900 -0.202 0.000 1.144 538 Y CA 0.654 58.602 58.100 -0.253 0.000 1.321 538 Y CB -1.365 36.593 38.460 -0.837 0.000 0.982 538 Y HN 0.046 nan 8.280 nan 0.000 0.558 539 K N 0.354 120.464 120.400 -0.482 0.000 2.372 539 K HA 0.099 4.545 4.320 0.210 0.000 0.200 539 K C -0.215 176.298 176.600 -0.145 0.000 1.022 539 K CA -0.464 55.631 56.287 -0.319 0.000 1.125 539 K CB -0.640 31.577 32.500 -0.473 0.000 0.855 539 K HN 0.457 nan 8.250 nan 0.000 0.524 540 Y N 1.755 121.945 120.300 -0.184 0.000 2.379 540 Y HA 0.284 4.960 4.550 0.211 0.000 0.337 540 Y C -2.405 173.437 175.900 -0.097 0.000 1.238 540 Y CA -2.737 55.284 58.100 -0.131 0.000 1.405 540 Y CB 0.032 38.423 38.460 -0.115 0.000 1.310 540 Y HN -0.094 nan 8.280 nan 0.000 0.569 541 P HA 0.173 nan 4.420 nan 0.000 0.273 541 P C -0.446 176.600 177.300 -0.424 0.000 1.319 541 P CA 0.049 62.973 63.100 -0.294 0.000 0.885 541 P CB 0.901 32.515 31.700 -0.142 0.000 1.015 542 R N 2.130 122.281 120.500 -0.581 0.000 2.115 542 R HA -0.001 4.465 4.340 0.210 0.000 0.226 542 R C 0.647 176.806 176.300 -0.236 0.000 1.100 542 R CA 1.058 56.888 56.100 -0.450 0.000 0.980 542 R CB 0.040 30.101 30.300 -0.398 0.000 0.875 542 R HN 0.477 nan 8.270 nan 0.000 0.445 543 K N 0.640 120.887 120.400 -0.255 0.000 2.207 543 K HA 0.486 4.932 4.320 0.210 0.000 0.255 543 K C -0.726 175.691 176.600 -0.304 0.000 0.941 543 K CA -0.405 55.730 56.287 -0.253 0.000 0.825 543 K CB 2.335 34.673 32.500 -0.269 0.000 1.119 543 K HN -0.090 nan 8.250 nan 0.000 0.430 544 I N 1.648 122.009 120.570 -0.348 0.000 2.534 544 I HA 0.209 4.505 4.170 0.210 0.000 0.288 544 I C -0.905 174.833 176.117 -0.633 0.000 1.077 544 I CA -0.580 60.435 61.300 -0.475 0.000 1.051 544 I CB 2.235 39.967 38.000 -0.447 0.000 1.234 544 I HN 0.641 nan 8.210 nan 0.000 0.425 545 E N 5.903 125.701 120.200 -0.670 0.000 2.187 545 E HA 0.500 4.976 4.350 0.210 0.000 0.268 545 E C -1.552 174.773 176.600 -0.458 0.000 0.896 545 E CA -0.664 55.404 56.400 -0.553 0.000 0.766 545 E CB 1.452 30.902 29.700 -0.417 0.000 1.142 545 E HN 0.270 nan 8.360 nan 0.000 0.408 546 F N 3.453 123.400 119.950 -0.005 0.000 2.396 546 F HA 0.349 5.003 4.527 0.211 0.000 0.343 546 F C 0.448 176.292 175.800 0.074 0.000 1.104 546 F CA -0.508 57.511 58.000 0.033 0.000 1.161 546 F CB 1.204 40.218 39.000 0.022 0.000 1.146 546 F HN 0.224 nan 8.300 nan 0.000 0.522 547 V N 1.195 121.271 119.914 0.271 0.000 3.181 547 V HA 0.488 4.734 4.120 0.210 0.000 0.308 547 V C -0.202 175.978 176.094 0.143 0.000 1.214 547 V CA -1.000 61.413 62.300 0.188 0.000 1.053 547 V CB 2.001 33.936 31.823 0.186 0.000 1.069 547 V HN 0.741 nan 8.190 nan 0.000 0.441 548 L N 1.105 122.386 121.223 0.097 0.000 2.307 548 L HA 0.326 4.792 4.340 0.210 0.000 0.211 548 L C 0.612 177.513 176.870 0.051 0.000 1.099 548 L CA 1.156 56.037 54.840 0.068 0.000 0.816 548 L CB -0.167 41.923 42.059 0.051 0.000 0.952 548 L HN 1.050 nan 8.230 nan 0.000 0.455 549 N N -1.288 117.437 118.700 0.041 0.000 2.710 549 N HA 0.497 5.363 4.740 0.210 0.000 0.257 549 N C -1.377 174.127 175.510 -0.010 0.000 1.327 549 N CA -0.745 52.315 53.050 0.017 0.000 0.861 549 N CB 1.124 39.615 38.487 0.007 0.000 1.532 549 N HN -0.165 nan 8.380 nan 0.000 0.499 550 L N 0.183 121.392 121.223 -0.024 0.000 2.341 550 L HA 0.678 5.144 4.340 0.210 0.000 0.278 550 L C -2.212 174.619 176.870 -0.065 0.000 1.005 550 L CA -1.966 52.834 54.840 -0.067 0.000 0.818 550 L CB 1.972 44.004 42.059 -0.046 0.000 1.259 550 L HN 0.521 nan 8.230 nan 0.000 0.418 551 P HA 0.277 nan 4.420 nan 0.000 0.275 551 P C -1.325 175.942 177.300 -0.055 0.000 1.227 551 P CA -0.324 62.735 63.100 -0.069 0.000 0.781 551 P CB 1.216 32.865 31.700 -0.084 0.000 0.906 552 K N 0.141 120.517 120.400 -0.039 0.000 2.509 552 K HA 0.459 4.905 4.320 0.210 0.000 0.266 552 K C 0.077 176.662 176.600 -0.026 0.000 0.987 552 K CA -0.773 55.496 56.287 -0.030 0.000 0.868 552 K CB 1.658 34.145 32.500 -0.022 0.000 1.421 552 K HN 0.463 nan 8.250 nan 0.000 0.444 553 T N -2.439 112.102 114.554 -0.022 0.000 2.849 553 T HA 0.107 4.583 4.350 0.210 0.000 0.284 553 T C 1.567 176.257 174.700 -0.015 0.000 1.004 553 T CA -0.509 61.580 62.100 -0.019 0.000 1.021 553 T CB 0.768 69.625 68.868 -0.018 0.000 1.013 553 T HN 0.417 nan 8.240 nan 0.000 0.527 554 V N -0.947 118.959 119.914 -0.014 0.000 2.568 554 V HA -0.107 4.139 4.120 0.210 0.000 0.253 554 V C 2.529 178.617 176.094 -0.009 0.000 1.072 554 V CA 1.968 64.261 62.300 -0.011 0.000 1.084 554 V CB -2.236 29.581 31.823 -0.010 0.000 0.676 554 V HN 1.124 nan 8.190 nan 0.000 0.469 555 T N -2.317 112.231 114.554 -0.009 0.000 3.160 555 T HA 0.349 4.825 4.350 0.210 0.000 0.257 555 T C 1.609 176.305 174.700 -0.007 0.000 1.147 555 T CA 0.982 63.077 62.100 -0.007 0.000 1.064 555 T CB -0.176 68.688 68.868 -0.008 0.000 0.949 555 T HN 1.731 nan 8.240 nan 0.000 0.526 556 G N 1.208 110.003 108.800 -0.008 0.000 2.132 556 G HA2 -0.188 3.898 3.960 0.210 0.000 0.234 556 G HA3 -0.188 3.898 3.960 0.210 0.000 0.234 556 G C -0.140 174.755 174.900 -0.008 0.000 0.989 556 G CA -0.166 44.930 45.100 -0.007 0.000 0.676 556 G HN 0.586 nan 8.290 nan 0.000 0.522 557 K N 0.400 120.794 120.400 -0.011 0.000 2.172 557 K HA 0.528 4.974 4.320 0.210 0.000 0.276 557 K C 0.934 177.523 176.600 -0.018 0.000 1.013 557 K CA -0.890 55.389 56.287 -0.012 0.000 0.913 557 K CB 1.318 33.810 32.500 -0.013 0.000 1.055 557 K HN 0.327 nan 8.250 nan 0.000 0.461 558 I N 2.618 123.177 120.570 -0.018 0.000 2.648 558 I HA -0.118 4.179 4.170 0.210 0.000 0.284 558 I C 0.765 176.861 176.117 -0.034 0.000 1.153 558 I CA 0.480 61.763 61.300 -0.028 0.000 1.426 558 I CB 0.318 38.304 38.000 -0.023 0.000 1.381 558 I HN 0.273 nan 8.210 nan 0.000 0.571 559 Q N 6.480 126.252 119.800 -0.048 0.000 2.810 559 Q HA 0.229 4.696 4.340 0.210 0.000 0.236 559 Q C 0.876 176.841 176.000 -0.059 0.000 1.278 559 Q CA -0.254 55.520 55.803 -0.049 0.000 1.065 559 Q CB 0.566 29.273 28.738 -0.052 0.000 1.364 559 Q HN 0.479 nan 8.270 nan 0.000 0.570 560 R N 0.746 121.221 120.500 -0.042 0.000 2.117 560 R HA -0.227 4.240 4.340 0.210 0.000 0.243 560 R C 2.044 178.330 176.300 -0.023 0.000 1.143 560 R CA 1.580 57.663 56.100 -0.028 0.000 0.968 560 R CB -0.235 30.065 30.300 0.000 0.000 0.863 560 R HN 0.524 nan 8.270 nan 0.000 0.444 561 A N 1.267 124.068 122.820 -0.031 0.000 1.908 561 A HA -0.254 4.192 4.320 0.210 0.000 0.218 561 A C 2.046 179.610 177.584 -0.033 0.000 1.181 561 A CA 1.677 53.692 52.037 -0.036 0.000 0.627 561 A CB -0.374 18.597 19.000 -0.048 0.000 0.818 561 A HN 0.235 nan 8.150 nan 0.000 0.445 562 K N -0.435 119.938 120.400 -0.045 0.000 2.002 562 K HA -0.066 4.380 4.320 0.210 0.000 0.209 562 K C 1.886 178.454 176.600 -0.053 0.000 1.048 562 K CA 1.530 57.788 56.287 -0.050 0.000 0.930 562 K CB -0.342 32.120 32.500 -0.065 0.000 0.714 562 K HN 0.482 nan 8.250 nan 0.000 0.438 563 L N 0.236 121.400 121.223 -0.098 0.000 2.046 563 L HA -0.181 4.285 4.340 0.210 0.000 0.208 563 L C 2.760 179.662 176.870 0.053 0.000 1.077 563 L CA 1.361 56.114 54.840 -0.145 0.000 0.747 563 L CB -0.429 41.428 42.059 -0.336 0.000 0.896 563 L HN 0.233 nan 8.230 nan 0.000 0.432 564 R N 0.254 120.809 120.500 0.090 0.000 2.073 564 R HA -0.183 4.284 4.340 0.210 0.000 0.234 564 R C 1.936 178.374 176.300 0.231 0.000 1.134 564 R CA 1.971 58.193 56.100 0.203 0.000 0.952 564 R CB -0.141 30.217 30.300 0.096 0.000 0.850 564 R HN 0.296 nan 8.270 nan 0.000 0.433 565 D N 0.301 120.755 120.400 0.090 0.000 2.092 565 D HA -0.178 4.589 4.640 0.210 0.000 0.193 565 D C 2.161 178.544 176.300 0.138 0.000 0.994 565 D CA 2.323 56.371 54.000 0.080 0.000 0.828 565 D CB -0.373 40.435 40.800 0.014 0.000 0.963 565 D HN 0.393 nan 8.370 nan 0.000 0.450 566 K N 0.929 121.390 120.400 0.100 0.000 2.063 566 K HA -0.170 4.276 4.320 0.210 0.000 0.208 566 K C 2.023 178.705 176.600 0.137 0.000 1.048 566 K CA 1.919 58.261 56.287 0.092 0.000 0.928 566 K CB -0.974 31.555 32.500 0.048 0.000 0.713 566 K HN 0.256 nan 8.250 nan 0.000 0.442 567 E N -1.342 118.978 120.200 0.201 0.000 2.204 567 E HA -0.074 4.402 4.350 0.210 0.000 0.194 567 E C -0.345 176.299 176.600 0.073 0.000 0.989 567 E CA 0.470 56.965 56.400 0.157 0.000 0.824 567 E CB -0.121 29.704 29.700 0.208 0.000 0.756 567 E HN 0.695 nan 8.360 nan 0.000 0.477 568 W N 1.968 123.282 121.300 0.022 0.000 2.308 568 W HA 0.384 5.172 4.660 0.213 0.000 0.311 568 W C 0.060 176.582 176.519 0.004 0.000 1.088 568 W CA -0.625 56.726 57.345 0.009 0.000 1.309 568 W CB 0.603 30.066 29.460 0.004 0.000 1.229 568 W HN -0.170 nan 8.180 nan 0.000 0.427 569 K N 0.000 120.481 120.400 0.136 0.000 2.780 569 K HA 0.000 4.446 4.320 0.210 0.000 0.191 569 K CA 0.000 56.337 56.287 0.084 0.000 0.838 569 K CB 0.000 32.560 32.500 0.101 0.000 1.064 569 K HN 0.000 nan 8.250 nan 0.000 0.543