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 2z8s_1_A DATA FIRST_RESID 38 DATA SEQUENCE AARQMEALNR GLVAVKTDGG IFVSWRFLGT ENASVLFNVY RDGQKLNAAP DATA SEQUENCE VKTTNYVDKN GSAGSTYTVR AVVNGTEQPA SEKASVWAQP YHSVPLDKPA DATA SEQUENCE GGTTPKGESY TYSANDASVG DVDGDGQYEL ILKWDPSNSK DNSQDGYTGD DATA SEQUENCE VLIDAYKLDG TKLWRINLGK NIRAGAHYTQ FMVYDLDGDG KAEVAMKTAD DATA SEQUENCE GTKDGTGKVI GNANADYRNE QGRVLSGPEY LTVFQGSTGK ELVTANFEPA DATA SEQUENCE RGNVSDWGDS YGNRVDRFLA GIAYLDGQRP SLIMTRGYYA KTMLVAYNFR DATA SEQUENCE DGKLSKLWTL DSSKSGNEAF AGQGNHNLSI ADVDGDGKDE IIFGSMAVDH DATA SEQUENCE DGKGMYSTGL GHGDALHTGD LDPGRPGLEV FQVHEDKNAK YGLSFRDAAT DATA SEQUENCE GKILWGVYAG KDVGRGMAAD IDPRYPGQEV WANGSLYSAK GVKIGSGVPS DATA SEQUENCE STNFGIWWDG DLLREQLDSN RIDKWDYQNG VSKNMLTASG AAANNGTKAT DATA SEQUENCE PTLQADLLGD WREEVVWRTE DSSALRIYTT TIPTEHRLYT LMHDPVYRLG DATA SEQUENCE IAWQNIAYNQ PPHTSFFLGD GMAEQPKPNM YTP 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.631 177.584 0.079 0.000 1.274 38 A CA 0.000 52.069 52.037 0.053 0.000 0.836 38 A CB 0.000 19.037 19.000 0.062 0.000 0.831 39 A N 0.438 123.333 122.820 0.126 0.000 2.301 39 A HA 0.665 4.950 4.320 -0.058 0.000 0.298 39 A C 0.251 177.997 177.584 0.270 0.000 1.185 39 A CA -0.389 51.754 52.037 0.176 0.000 0.830 39 A CB 0.110 19.252 19.000 0.238 0.000 1.112 39 A HN 0.670 nan 8.150 nan 0.000 0.508 40 R N 1.600 122.169 120.500 0.115 0.000 2.459 40 R HA 0.215 4.520 4.340 -0.058 0.000 0.281 40 R C 0.133 176.296 176.300 -0.228 0.000 1.050 40 R CA -0.530 55.627 56.100 0.095 0.000 1.055 40 R CB 0.882 31.125 30.300 -0.095 0.000 1.045 40 R HN 0.874 nan 8.270 nan 0.000 0.495 41 Q N 3.247 122.889 119.800 -0.262 0.000 2.271 41 Q HA 0.041 4.346 4.340 -0.058 0.000 0.273 41 Q C -0.729 175.212 176.000 -0.099 0.000 1.051 41 Q CA 0.487 55.916 55.803 -0.623 0.000 0.901 41 Q CB 0.568 29.175 28.738 -0.218 0.000 1.174 41 Q HN 0.328 nan 8.270 nan 0.000 0.385 42 M N 2.510 121.977 119.600 -0.222 0.000 2.775 42 M HA 0.394 4.839 4.480 -0.058 0.000 0.296 42 M C -0.757 175.531 176.300 -0.021 0.000 1.248 42 M CA -0.787 54.495 55.300 -0.031 0.000 0.800 42 M CB 1.501 34.051 32.600 -0.083 0.000 1.765 42 M HN 0.545 nan 8.290 nan 0.000 0.472 43 E N 0.861 121.123 120.200 0.102 0.000 2.283 43 E HA 0.502 4.817 4.350 -0.058 0.000 0.278 43 E C -0.377 176.298 176.600 0.124 0.000 1.027 43 E CA -0.403 56.042 56.400 0.075 0.000 0.843 43 E CB 1.011 30.737 29.700 0.044 0.000 1.062 43 E HN 0.662 nan 8.360 nan 0.000 0.401 44 A N 4.697 127.548 122.820 0.051 0.000 2.489 44 A HA 0.134 4.419 4.320 -0.058 0.000 0.289 44 A C -0.288 177.309 177.584 0.021 0.000 1.216 44 A CA 0.041 52.111 52.037 0.055 0.000 0.883 44 A CB -0.479 18.542 19.000 0.036 0.000 1.110 44 A HN 0.544 nan 8.150 nan 0.000 0.523 45 L N 2.942 124.201 121.223 0.060 0.000 2.343 45 L HA 0.277 4.582 4.340 -0.058 0.000 0.275 45 L C 0.815 177.692 176.870 0.012 0.000 1.056 45 L CA -0.993 53.828 54.840 -0.032 0.000 0.804 45 L CB 1.176 43.198 42.059 -0.062 0.000 1.203 45 L HN 0.923 nan 8.230 nan 0.000 0.440 46 N N 1.499 120.189 118.700 -0.016 0.000 2.294 46 N HA -0.050 4.655 4.740 -0.058 0.000 0.275 46 N C 0.675 176.217 175.510 0.053 0.000 1.291 46 N CA -0.316 52.746 53.050 0.020 0.000 0.933 46 N CB 0.237 38.729 38.487 0.009 0.000 1.096 46 N HN 0.408 nan 8.380 nan 0.000 0.525 47 R N -1.623 118.915 120.500 0.064 0.000 2.280 47 R HA 0.131 4.436 4.340 -0.058 0.000 0.207 47 R C 0.935 177.305 176.300 0.117 0.000 1.043 47 R CA 0.990 57.150 56.100 0.101 0.000 1.006 47 R CB -1.174 29.158 30.300 0.052 0.000 0.885 47 R HN 0.909 nan 8.270 nan 0.000 0.467 48 G N 0.652 109.500 108.800 0.080 0.000 2.258 48 G HA2 -0.312 3.612 3.960 -0.058 0.000 0.274 48 G HA3 -0.312 3.612 3.960 -0.058 0.000 0.274 48 G C -0.152 174.804 174.900 0.093 0.000 1.021 48 G CA 0.497 45.649 45.100 0.087 0.000 0.798 48 G HN 0.390 nan 8.290 nan 0.000 0.507 49 L N 0.486 121.761 121.223 0.086 0.000 2.500 49 L HA 0.597 4.902 4.340 -0.058 0.000 0.272 49 L C 0.426 177.304 176.870 0.014 0.000 1.149 49 L CA 0.051 54.937 54.840 0.076 0.000 0.897 49 L CB 1.177 43.250 42.059 0.024 0.000 1.178 49 L HN 0.223 nan 8.230 nan 0.000 0.473 50 V N 5.612 125.491 119.914 -0.057 0.000 2.680 50 V HA 0.919 5.004 4.120 -0.058 0.000 0.309 50 V C -0.510 175.386 176.094 -0.330 0.000 1.052 50 V CA -0.030 62.138 62.300 -0.221 0.000 0.908 50 V CB 1.854 33.486 31.823 -0.319 0.000 1.001 50 V HN 1.025 nan 8.190 nan 0.000 0.431 51 A N 5.624 128.181 122.820 -0.438 0.000 2.335 51 A HA 0.835 5.120 4.320 -0.058 0.000 0.304 51 A C -1.328 175.990 177.584 -0.443 0.000 1.118 51 A CA -0.470 51.326 52.037 -0.402 0.000 0.757 51 A CB 1.662 20.476 19.000 -0.310 0.000 1.188 51 A HN 0.921 nan 8.150 nan 0.000 0.460 52 V N 2.456 122.197 119.914 -0.290 0.000 2.555 52 V HA 0.395 4.480 4.120 -0.058 0.000 0.302 52 V C 0.262 176.362 176.094 0.010 0.000 1.038 52 V CA -0.899 61.318 62.300 -0.139 0.000 0.887 52 V CB 1.833 33.585 31.823 -0.117 0.000 0.991 52 V HN 0.913 nan 8.190 nan 0.000 0.434 53 K N 3.259 123.703 120.400 0.074 0.000 2.349 53 K HA 0.368 4.653 4.320 -0.058 0.000 0.289 53 K C 0.261 176.903 176.600 0.071 0.000 1.064 53 K CA -0.076 56.258 56.287 0.078 0.000 0.947 53 K CB 0.578 33.132 32.500 0.090 0.000 1.007 53 K HN 0.996 nan 8.250 nan 0.000 0.478 54 T N 0.137 114.727 114.554 0.060 0.000 2.919 54 T HA 0.196 4.510 4.350 -0.058 0.000 0.282 54 T C 0.781 175.506 174.700 0.043 0.000 1.020 54 T CA -0.803 61.324 62.100 0.046 0.000 0.994 54 T CB 1.130 70.015 68.868 0.029 0.000 1.180 54 T HN 0.438 nan 8.240 nan 0.000 0.566 55 D N 0.852 121.272 120.400 0.034 0.000 2.097 55 D HA -0.010 4.595 4.640 -0.058 0.000 0.195 55 D C 2.248 178.563 176.300 0.025 0.000 0.989 55 D CA 1.789 55.807 54.000 0.030 0.000 0.827 55 D CB -0.831 39.984 40.800 0.025 0.000 0.966 55 D HN 0.829 nan 8.370 nan 0.000 0.456 56 G N -0.640 108.172 108.800 0.020 0.000 2.625 56 G HA2 0.243 4.168 3.960 -0.058 0.000 0.214 56 G HA3 0.243 4.168 3.960 -0.058 0.000 0.214 56 G C 0.859 175.771 174.900 0.020 0.000 1.132 56 G CA 1.032 46.140 45.100 0.014 0.000 0.782 56 G HN 0.640 nan 8.290 nan 0.000 0.538 57 G N -0.447 108.374 108.800 0.034 0.000 2.225 57 G HA2 0.014 3.939 3.960 -0.058 0.000 0.203 57 G HA3 0.014 3.939 3.960 -0.058 0.000 0.203 57 G C -1.180 173.753 174.900 0.055 0.000 1.335 57 G CA -0.483 44.644 45.100 0.045 0.000 1.183 57 G HN 0.228 nan 8.290 nan 0.000 0.488 58 I N 1.543 122.143 120.570 0.049 0.000 2.330 58 I HA 0.416 4.551 4.170 -0.058 0.000 0.286 58 I C -0.245 175.839 176.117 -0.054 0.000 1.025 58 I CA -0.617 60.684 61.300 0.002 0.000 1.197 58 I CB 0.456 38.453 38.000 -0.004 0.000 1.358 58 I HN 0.448 nan 8.210 nan 0.000 0.467 59 F N 7.743 127.597 119.950 -0.160 0.000 2.456 59 F HA 0.407 4.899 4.527 -0.059 0.000 0.358 59 F C -0.226 175.428 175.800 -0.245 0.000 1.095 59 F CA 0.029 57.918 58.000 -0.185 0.000 1.216 59 F CB 0.803 39.692 39.000 -0.185 0.000 1.125 59 F HN 0.140 nan 8.300 nan 0.000 0.549 60 V N 5.932 125.314 119.914 -0.886 0.000 2.577 60 V HA 0.497 4.582 4.120 -0.058 0.000 0.303 60 V C -0.752 174.907 176.094 -0.725 0.000 1.042 60 V CA -0.461 61.483 62.300 -0.593 0.000 0.872 60 V CB 1.682 33.300 31.823 -0.340 0.000 0.998 60 V HN 0.933 nan 8.190 nan 0.000 0.423 61 S N 3.381 118.796 115.700 -0.474 0.000 2.667 61 S HA 0.968 5.403 4.470 -0.058 0.000 0.292 61 S C -1.271 173.300 174.600 -0.047 0.000 1.126 61 S CA -0.789 57.124 58.200 -0.479 0.000 0.881 61 S CB 2.530 65.464 63.200 -0.442 0.000 1.132 61 S HN 1.092 nan 8.310 nan 0.000 0.492 62 W N -0.988 120.160 121.300 -0.254 0.000 3.066 62 W HA 0.731 5.356 4.660 -0.058 0.000 0.330 62 W C -1.280 175.150 176.519 -0.149 0.000 1.253 62 W CA -1.259 55.964 57.345 -0.204 0.000 1.187 62 W CB 0.551 29.853 29.460 -0.263 0.000 1.434 62 W HN 0.681 nan 8.180 nan 0.000 0.572 63 R N 1.325 121.917 120.500 0.153 0.000 2.543 63 R HA 0.314 4.619 4.340 -0.058 0.000 0.277 63 R C -0.800 175.651 176.300 0.251 0.000 1.074 63 R CA -0.587 55.591 56.100 0.130 0.000 1.076 63 R CB 0.485 30.859 30.300 0.124 0.000 0.993 63 R HN 0.396 nan 8.270 nan 0.000 0.459 64 F N 4.931 124.906 119.950 0.042 0.000 2.368 64 F HA 0.244 4.736 4.527 -0.058 0.000 0.362 64 F C -0.497 175.482 175.800 0.298 0.000 1.137 64 F CA -1.104 56.983 58.000 0.146 0.000 1.161 64 F CB 0.027 38.993 39.000 -0.057 0.000 1.265 64 F HN 0.295 nan 8.300 nan 0.000 0.530 65 L N 5.221 126.617 121.223 0.287 0.000 2.439 65 L HA 0.240 4.545 4.340 -0.058 0.000 0.269 65 L C 1.651 178.647 176.870 0.209 0.000 1.179 65 L CA 0.034 55.051 54.840 0.294 0.000 0.828 65 L CB 0.673 42.909 42.059 0.295 0.000 1.106 65 L HN 0.774 nan 8.230 nan 0.000 0.467 66 G N -0.258 108.736 108.800 0.324 0.000 2.679 66 G HA2 -0.148 3.777 3.960 -0.058 0.000 0.212 66 G HA3 -0.148 3.777 3.960 -0.058 0.000 0.212 66 G C 1.293 176.031 174.900 -0.270 0.000 1.137 66 G CA 0.742 45.720 45.100 -0.202 0.000 0.787 66 G HN 0.775 nan 8.290 nan 0.000 0.534 67 T N -1.698 112.791 114.554 -0.109 0.000 3.067 67 T HA 0.168 4.483 4.350 -0.058 0.000 0.261 67 T C 0.713 175.410 174.700 -0.005 0.000 1.110 67 T CA 0.161 62.224 62.100 -0.061 0.000 1.113 67 T CB 0.213 69.079 68.868 -0.002 0.000 0.917 67 T HN 0.383 nan 8.240 nan 0.000 0.499 68 E N 1.140 121.356 120.200 0.026 0.000 2.248 68 E HA 0.440 4.755 4.350 -0.058 0.000 0.272 68 E C -0.718 175.980 176.600 0.163 0.000 1.008 68 E CA -0.673 55.791 56.400 0.107 0.000 0.856 68 E CB 1.017 30.844 29.700 0.213 0.000 1.120 68 E HN 0.334 nan 8.360 nan 0.000 0.397 69 N N -0.232 118.598 118.700 0.217 0.000 2.482 69 N HA 0.209 4.914 4.740 -0.058 0.000 0.279 69 N C 0.709 176.448 175.510 0.382 0.000 1.182 69 N CA -0.152 53.047 53.050 0.248 0.000 0.969 69 N CB 1.074 39.641 38.487 0.133 0.000 1.201 69 N HN 0.553 nan 8.380 nan 0.000 0.523 70 A N 0.262 123.277 122.820 0.324 0.000 2.042 70 A HA -0.204 4.081 4.320 -0.058 0.000 0.222 70 A C 1.774 179.425 177.584 0.111 0.000 1.167 70 A CA 2.135 54.311 52.037 0.231 0.000 0.649 70 A CB -0.764 18.322 19.000 0.144 0.000 0.809 70 A HN 0.692 nan 8.150 nan 0.000 0.457 71 S N -1.118 114.639 115.700 0.095 0.000 2.558 71 S HA 0.216 4.651 4.470 -0.058 0.000 0.217 71 S C 0.451 175.051 174.600 0.000 0.000 0.975 71 S CA 0.114 58.334 58.200 0.033 0.000 0.912 71 S CB -0.530 62.685 63.200 0.026 0.000 0.776 71 S HN 0.142 nan 8.310 nan 0.000 0.526 72 V N 3.088 123.022 119.914 0.034 0.000 2.529 72 V HA 0.227 4.312 4.120 -0.058 0.000 0.292 72 V C 0.201 176.157 176.094 -0.231 0.000 1.028 72 V CA 0.268 62.518 62.300 -0.083 0.000 1.074 72 V CB 0.206 32.052 31.823 0.038 0.000 0.958 72 V HN 0.443 nan 8.190 nan 0.000 0.481 73 L N 4.538 125.553 121.223 -0.347 0.000 2.256 73 L HA 0.739 5.044 4.340 -0.058 0.000 0.261 73 L C -0.852 175.680 176.870 -0.563 0.000 1.022 73 L CA -0.644 54.026 54.840 -0.283 0.000 0.828 73 L CB 2.012 44.014 42.059 -0.096 0.000 1.374 73 L HN 0.422 nan 8.230 nan 0.000 0.436 74 F N -0.733 119.260 119.950 0.072 0.000 2.620 74 F HA 0.432 4.924 4.527 -0.059 0.000 0.320 74 F C -0.394 175.375 175.800 -0.052 0.000 1.069 74 F CA -0.657 57.358 58.000 0.026 0.000 0.953 74 F CB 1.935 41.001 39.000 0.109 0.000 1.322 74 F HN 0.320 nan 8.300 nan 0.000 0.479 75 N N -0.043 118.711 118.700 0.091 0.000 2.296 75 N HA 0.637 5.342 4.740 -0.058 0.000 0.294 75 N C -1.815 173.614 175.510 -0.135 0.000 1.033 75 N CA -0.691 52.331 53.050 -0.047 0.000 0.839 75 N CB 2.486 40.993 38.487 0.032 0.000 1.395 75 N HN 0.189 nan 8.380 nan 0.000 0.479 76 V N 2.058 121.760 119.914 -0.353 0.000 2.439 76 V HA 0.383 4.468 4.120 -0.058 0.000 0.282 76 V C -0.860 175.063 176.094 -0.284 0.000 1.039 76 V CA -0.500 61.597 62.300 -0.338 0.000 0.913 76 V CB 0.167 31.674 31.823 -0.526 0.000 0.983 76 V HN 0.592 nan 8.190 nan 0.000 0.460 77 Y N 3.148 123.362 120.300 -0.144 0.000 2.341 77 Y HA 0.570 5.085 4.550 -0.059 0.000 0.338 77 Y C 0.393 176.211 175.900 -0.137 0.000 0.965 77 Y CA -0.666 57.364 58.100 -0.116 0.000 1.108 77 Y CB 1.806 40.195 38.460 -0.120 0.000 1.180 77 Y HN 0.528 nan 8.280 nan 0.000 0.458 78 R N 3.706 124.142 120.500 -0.106 0.000 2.229 78 R HA 0.165 4.470 4.340 -0.058 0.000 0.332 78 R C -0.688 175.465 176.300 -0.245 0.000 0.989 78 R CA -0.124 55.716 56.100 -0.433 0.000 0.842 78 R CB 0.303 30.365 30.300 -0.397 0.000 1.119 78 R HN 0.896 nan 8.270 nan 0.000 0.456 79 D N 3.640 123.885 120.400 -0.259 0.000 2.811 79 D HA -0.212 4.393 4.640 -0.058 0.000 0.231 79 D C 0.668 176.936 176.300 -0.054 0.000 1.157 79 D CA 1.686 55.604 54.000 -0.135 0.000 0.716 79 D CB -0.798 39.929 40.800 -0.121 0.000 1.077 79 D HN 1.071 nan 8.370 nan 0.000 0.428 80 G N -0.321 108.480 108.800 0.001 0.000 2.213 80 G HA2 -0.288 3.637 3.960 -0.058 0.000 0.226 80 G HA3 -0.288 3.637 3.960 -0.058 0.000 0.226 80 G C 0.123 175.152 174.900 0.215 0.000 0.992 80 G CA 0.379 45.521 45.100 0.069 0.000 0.632 80 G HN 0.573 nan 8.290 nan 0.000 0.511 81 Q N 0.496 120.368 119.800 0.120 0.000 2.293 81 Q HA 0.708 5.013 4.340 -0.058 0.000 0.261 81 Q C -0.092 175.792 176.000 -0.193 0.000 0.960 81 Q CA -0.890 54.932 55.803 0.033 0.000 0.882 81 Q CB 2.055 30.779 28.738 -0.024 0.000 1.275 81 Q HN 0.278 nan 8.270 nan 0.000 0.445 82 K N 2.913 123.010 120.400 -0.504 0.000 2.412 82 K HA 0.057 4.341 4.320 -0.058 0.000 0.281 82 K C -0.141 176.201 176.600 -0.431 0.000 1.027 82 K CA -0.009 55.733 56.287 -0.908 0.000 0.989 82 K CB 0.438 32.435 32.500 -0.839 0.000 0.935 82 K HN 0.838 nan 8.250 nan 0.000 0.475 83 L N 2.890 123.868 121.223 -0.407 0.000 2.513 83 L HA 0.061 4.366 4.340 -0.058 0.000 0.222 83 L C 0.367 177.157 176.870 -0.133 0.000 1.096 83 L CA -0.300 54.419 54.840 -0.202 0.000 0.857 83 L CB -0.219 41.754 42.059 -0.143 0.000 1.026 83 L HN 0.669 nan 8.230 nan 0.000 0.469 84 N N 0.245 118.805 118.700 -0.233 0.000 2.321 84 N HA 0.327 5.032 4.740 -0.058 0.000 0.299 84 N C 0.389 175.854 175.510 -0.075 0.000 1.048 84 N CA 0.078 53.071 53.050 -0.094 0.000 0.836 84 N CB 2.145 40.550 38.487 -0.135 0.000 1.269 84 N HN -0.121 nan 8.380 nan 0.000 0.486 85 A N 2.357 125.168 122.820 -0.015 0.000 1.828 85 A HA 0.216 4.501 4.320 -0.058 0.000 0.215 85 A C 1.031 178.601 177.584 -0.023 0.000 1.203 85 A CA 1.587 53.612 52.037 -0.020 0.000 0.614 85 A CB -0.998 18.003 19.000 0.001 0.000 0.844 85 A HN 0.917 nan 8.150 nan 0.000 0.445 86 A N -0.107 122.711 122.820 -0.003 0.000 2.310 86 A HA 0.603 4.888 4.320 -0.058 0.000 0.299 86 A C -2.601 174.984 177.584 0.002 0.000 1.147 86 A CA -1.771 50.265 52.037 -0.002 0.000 0.818 86 A CB -0.156 18.848 19.000 0.007 0.000 1.096 86 A HN 0.235 nan 8.150 nan 0.000 0.495 87 P HA 0.104 nan 4.420 nan 0.000 0.261 87 P C 0.040 177.371 177.300 0.052 0.000 1.173 87 P CA 0.309 63.417 63.100 0.013 0.000 0.760 87 P CB 0.245 31.939 31.700 -0.010 0.000 0.783 88 V N 1.716 121.700 119.914 0.116 0.000 2.785 88 V HA 0.304 4.389 4.120 -0.058 0.000 0.300 88 V C 1.322 177.524 176.094 0.180 0.000 1.062 88 V CA -0.211 62.184 62.300 0.158 0.000 1.029 88 V CB 1.552 33.520 31.823 0.241 0.000 1.024 88 V HN 0.483 nan 8.190 nan 0.000 0.477 89 K N 1.793 122.251 120.400 0.096 0.000 2.078 89 K HA 0.067 4.352 4.320 -0.058 0.000 0.203 89 K C 1.150 177.760 176.600 0.016 0.000 1.043 89 K CA 1.044 57.352 56.287 0.035 0.000 0.960 89 K CB -0.164 32.307 32.500 -0.048 0.000 0.761 89 K HN 1.018 nan 8.250 nan 0.000 0.448 90 T N -0.438 114.094 114.554 -0.036 0.000 2.860 90 T HA 0.024 4.339 4.350 -0.058 0.000 0.299 90 T C 0.731 175.257 174.700 -0.291 0.000 1.045 90 T CA -0.072 61.932 62.100 -0.160 0.000 1.071 90 T CB 1.264 70.046 68.868 -0.143 0.000 0.985 90 T HN 0.302 nan 8.240 nan 0.000 0.537 91 T N -0.462 113.716 114.554 -0.627 0.000 3.287 91 T HA 0.249 4.564 4.350 -0.058 0.000 0.253 91 T C 0.197 173.740 174.700 -1.929 0.000 0.975 91 T CA -0.955 60.210 62.100 -1.559 0.000 0.912 91 T CB -1.014 67.074 68.868 -1.299 0.000 1.071 91 T HN 0.847 nan 8.240 nan 0.000 0.578 92 N N -0.013 117.986 118.700 -1.167 0.000 2.329 92 N HA 0.426 5.131 4.740 -0.058 0.000 0.282 92 N C -1.971 173.285 175.510 -0.424 0.000 1.198 92 N CA -0.771 51.715 53.050 -0.941 0.000 0.790 92 N CB 2.062 40.155 38.487 -0.657 0.000 1.579 92 N HN 0.214 nan 8.380 nan 0.000 0.475 93 Y N 0.056 120.057 120.300 -0.499 0.000 2.519 93 Y HA 0.452 4.967 4.550 -0.059 0.000 0.336 93 Y C -1.676 174.055 175.900 -0.282 0.000 1.089 93 Y CA -0.714 57.265 58.100 -0.202 0.000 1.025 93 Y CB 1.892 40.394 38.460 0.069 0.000 1.318 93 Y HN 0.402 nan 8.280 nan 0.000 0.452 94 V N 4.752 124.348 119.914 -0.530 0.000 2.347 94 V HA 0.230 4.315 4.120 -0.058 0.000 0.280 94 V C -0.852 175.066 176.094 -0.294 0.000 1.021 94 V CA -0.665 61.458 62.300 -0.296 0.000 0.847 94 V CB 1.318 33.037 31.823 -0.173 0.000 0.990 94 V HN 0.697 nan 8.190 nan 0.000 0.444 95 D N 3.951 124.352 120.400 0.003 0.000 2.380 95 D HA 0.245 4.850 4.640 -0.058 0.000 0.230 95 D C 0.906 177.258 176.300 0.086 0.000 1.154 95 D CA -0.254 53.840 54.000 0.157 0.000 0.859 95 D CB 1.242 42.241 40.800 0.332 0.000 1.045 95 D HN 0.426 nan 8.370 nan 0.000 0.495 96 K N 2.070 122.496 120.400 0.045 0.000 2.504 96 K HA 0.039 4.324 4.320 -0.058 0.000 0.195 96 K C 0.644 177.278 176.600 0.056 0.000 1.036 96 K CA 0.461 56.767 56.287 0.032 0.000 0.984 96 K CB 0.328 32.829 32.500 0.003 0.000 0.788 96 K HN 0.309 nan 8.250 nan 0.000 0.488 97 N N -0.271 118.479 118.700 0.083 0.000 2.227 97 N HA 0.022 4.727 4.740 -0.058 0.000 0.196 97 N C 0.534 176.098 175.510 0.090 0.000 1.142 97 N CA 0.129 53.224 53.050 0.074 0.000 0.887 97 N CB 0.628 39.152 38.487 0.062 0.000 1.022 97 N HN 0.064 nan 8.380 nan 0.000 0.500 98 G N 0.776 109.664 108.800 0.146 0.000 2.491 98 G HA2 0.343 4.268 3.960 -0.058 0.000 0.242 98 G HA3 0.343 4.268 3.960 -0.058 0.000 0.242 98 G C 0.312 175.295 174.900 0.138 0.000 1.266 98 G CA -0.043 45.166 45.100 0.183 0.000 0.844 98 G HN 0.210 nan 8.290 nan 0.000 0.571 99 S N 0.121 115.889 115.700 0.114 0.000 2.759 99 S HA 0.670 5.104 4.470 -0.058 0.000 0.310 99 S C 1.479 176.147 174.600 0.113 0.000 1.123 99 S CA 0.043 58.299 58.200 0.093 0.000 0.959 99 S CB 1.622 64.857 63.200 0.059 0.000 1.172 99 S HN 1.231 nan 8.310 nan 0.000 0.539 100 A N 0.485 123.362 122.820 0.094 0.000 1.972 100 A HA 0.172 4.456 4.320 -0.058 0.000 0.219 100 A C 2.031 179.673 177.584 0.098 0.000 1.169 100 A CA 1.650 53.748 52.037 0.103 0.000 0.635 100 A CB -1.701 17.348 19.000 0.082 0.000 0.810 100 A HN 1.201 nan 8.150 nan 0.000 0.446 101 G N -0.577 108.265 108.800 0.069 0.000 2.534 101 G HA2 0.144 4.069 3.960 -0.058 0.000 0.217 101 G HA3 0.144 4.069 3.960 -0.058 0.000 0.217 101 G C 0.764 175.687 174.900 0.039 0.000 1.128 101 G CA 0.683 45.814 45.100 0.050 0.000 0.784 101 G HN 0.447 nan 8.290 nan 0.000 0.542 102 S N -0.000 115.725 115.700 0.042 0.000 2.585 102 S HA 0.452 4.887 4.470 -0.058 0.000 0.273 102 S C 0.440 175.021 174.600 -0.033 0.000 1.339 102 S CA -0.019 58.156 58.200 -0.043 0.000 1.028 102 S CB 1.330 64.477 63.200 -0.090 0.000 0.906 102 S HN 0.492 nan 8.310 nan 0.000 0.528 103 T N 0.458 114.912 114.554 -0.167 0.000 2.863 103 T HA 0.671 4.985 4.350 -0.058 0.000 0.285 103 T C -1.239 173.299 174.700 -0.271 0.000 1.009 103 T CA -0.627 61.425 62.100 -0.082 0.000 0.989 103 T CB 0.530 69.380 68.868 -0.030 0.000 1.004 103 T HN 0.436 nan 8.240 nan 0.000 0.455 104 Y N 1.172 121.470 120.300 -0.002 0.000 2.468 104 Y HA 0.656 5.171 4.550 -0.058 0.000 0.342 104 Y C 0.949 176.823 175.900 -0.044 0.000 1.021 104 Y CA -0.634 57.455 58.100 -0.018 0.000 1.079 104 Y CB 2.618 41.059 38.460 -0.031 0.000 1.226 104 Y HN 1.019 nan 8.280 nan 0.000 0.460 105 T N -1.067 113.536 114.554 0.082 0.000 2.906 105 T HA 0.777 5.092 4.350 -0.058 0.000 0.295 105 T C -1.415 173.246 174.700 -0.064 0.000 1.075 105 T CA -0.891 61.193 62.100 -0.026 0.000 1.005 105 T CB 1.668 70.470 68.868 -0.110 0.000 1.136 105 T HN 0.375 nan 8.240 nan 0.000 0.498 106 V N 1.617 121.420 119.914 -0.186 0.000 2.680 106 V HA 0.677 4.762 4.120 -0.058 0.000 0.309 106 V C -0.771 175.228 176.094 -0.159 0.000 1.052 106 V CA -0.949 61.161 62.300 -0.317 0.000 0.908 106 V CB 1.954 33.276 31.823 -0.835 0.000 1.001 106 V HN 0.829 nan 8.190 nan 0.000 0.431 107 R N 3.377 123.852 120.500 -0.043 0.000 2.480 107 R HA 0.714 5.019 4.340 -0.058 0.000 0.306 107 R C -0.269 176.068 176.300 0.062 0.000 0.958 107 R CA -0.450 55.647 56.100 -0.005 0.000 0.861 107 R CB 1.837 32.132 30.300 -0.009 0.000 1.171 107 R HN 0.764 nan 8.270 nan 0.000 0.445 108 A N 2.155 124.998 122.820 0.038 0.000 2.366 108 A HA 0.411 4.696 4.320 -0.058 0.000 0.249 108 A C -0.006 177.486 177.584 -0.153 0.000 1.084 108 A CA -0.334 51.608 52.037 -0.158 0.000 0.794 108 A CB 0.663 19.596 19.000 -0.111 0.000 1.034 108 A HN 0.425 nan 8.150 nan 0.000 0.491 109 V N 2.893 122.663 119.914 -0.240 0.000 2.327 109 V HA 0.360 4.445 4.120 -0.058 0.000 0.272 109 V C -0.091 175.925 176.094 -0.130 0.000 1.019 109 V CA -0.405 61.813 62.300 -0.135 0.000 0.814 109 V CB 0.710 32.471 31.823 -0.104 0.000 1.040 109 V HN 0.929 nan 8.190 nan 0.000 0.440 110 V N 1.928 121.792 119.914 -0.084 0.000 2.481 110 V HA 0.619 4.704 4.120 -0.058 0.000 0.286 110 V C 0.618 176.693 176.094 -0.033 0.000 1.042 110 V CA -0.556 61.712 62.300 -0.053 0.000 0.928 110 V CB 1.148 32.954 31.823 -0.028 0.000 0.986 110 V HN 0.833 nan 8.190 nan 0.000 0.462 111 N N 3.252 121.939 118.700 -0.022 0.000 2.689 111 N HA -0.152 4.553 4.740 -0.058 0.000 0.263 111 N C 1.173 176.673 175.510 -0.017 0.000 0.987 111 N CA 2.044 55.085 53.050 -0.014 0.000 0.782 111 N CB -1.105 37.377 38.487 -0.007 0.000 0.903 111 N HN 1.994 nan 8.380 nan 0.000 0.547 112 G N -1.906 106.881 108.800 -0.022 0.000 2.336 112 G HA2 -0.316 3.608 3.960 -0.058 0.000 0.233 112 G HA3 -0.316 3.608 3.960 -0.058 0.000 0.233 112 G C 0.211 175.099 174.900 -0.020 0.000 1.053 112 G CA 0.931 46.019 45.100 -0.019 0.000 0.625 112 G HN 1.303 nan 8.290 nan 0.000 0.511 113 T N -1.242 113.299 114.554 -0.022 0.000 2.885 113 T HA 0.688 5.003 4.350 -0.058 0.000 0.285 113 T C -0.179 174.506 174.700 -0.026 0.000 1.019 113 T CA 0.179 62.268 62.100 -0.019 0.000 1.010 113 T CB 2.920 71.779 68.868 -0.015 0.000 1.022 113 T HN 0.494 nan 8.240 nan 0.000 0.466 114 E N 1.108 121.296 120.200 -0.018 0.000 2.422 114 E HA 0.143 4.457 4.350 -0.058 0.000 0.260 114 E C -0.086 176.497 176.600 -0.029 0.000 1.108 114 E CA -0.320 56.069 56.400 -0.019 0.000 0.943 114 E CB 0.488 30.190 29.700 0.003 0.000 0.961 114 E HN 0.497 nan 8.360 nan 0.000 0.443 115 Q N 1.909 121.688 119.800 -0.036 0.000 2.306 115 Q HA 0.416 4.721 4.340 -0.058 0.000 0.269 115 Q C -2.277 173.691 176.000 -0.053 0.000 1.053 115 Q CA -2.114 53.668 55.803 -0.035 0.000 0.879 115 Q CB 1.002 29.726 28.738 -0.024 0.000 1.344 115 Q HN 0.452 nan 8.270 nan 0.000 0.464 116 P HA 0.040 nan 4.420 nan 0.000 0.266 116 P C -0.884 176.366 177.300 -0.083 0.000 1.195 116 P CA 0.156 63.217 63.100 -0.066 0.000 0.768 116 P CB 0.325 32.000 31.700 -0.042 0.000 0.838 117 A N 3.125 125.866 122.820 -0.132 0.000 2.547 117 A HA 0.303 4.588 4.320 -0.058 0.000 0.233 117 A C 1.008 178.536 177.584 -0.093 0.000 1.067 117 A CA 0.221 52.163 52.037 -0.159 0.000 0.763 117 A CB -0.518 18.352 19.000 -0.216 0.000 1.007 117 A HN 0.652 nan 8.150 nan 0.000 0.506 118 S N 1.278 116.925 115.700 -0.088 0.000 2.634 118 S HA 0.277 4.712 4.470 -0.058 0.000 0.254 118 S C 0.389 174.963 174.600 -0.042 0.000 1.299 118 S CA -0.011 58.158 58.200 -0.051 0.000 0.974 118 S CB 0.118 63.279 63.200 -0.065 0.000 1.001 118 S HN 0.924 nan 8.310 nan 0.000 0.584 119 E N 0.209 120.399 120.200 -0.017 0.000 2.398 119 E HA 0.156 4.471 4.350 -0.058 0.000 0.263 119 E C -0.645 175.954 176.600 -0.002 0.000 1.046 119 E CA -0.424 55.972 56.400 -0.006 0.000 0.908 119 E CB 0.215 29.921 29.700 0.011 0.000 0.963 119 E HN 0.550 nan 8.360 nan 0.000 0.431 120 K N 0.773 121.174 120.400 0.003 0.000 2.412 120 K HA 0.296 4.581 4.320 -0.058 0.000 0.281 120 K C -0.807 175.822 176.600 0.049 0.000 1.027 120 K CA 0.238 56.535 56.287 0.016 0.000 0.989 120 K CB 0.529 33.035 32.500 0.009 0.000 0.935 120 K HN 0.619 nan 8.250 nan 0.000 0.475 121 A N 3.098 125.968 122.820 0.082 0.000 2.331 121 A HA 0.499 4.784 4.320 -0.058 0.000 0.320 121 A C -0.621 177.058 177.584 0.158 0.000 1.138 121 A CA -0.746 51.358 52.037 0.112 0.000 0.790 121 A CB 0.862 19.918 19.000 0.094 0.000 1.206 121 A HN 0.779 nan 8.150 nan 0.000 0.470 122 S N 0.957 116.752 115.700 0.159 0.000 2.672 122 S HA 0.652 5.087 4.470 -0.058 0.000 0.276 122 S C -0.095 174.642 174.600 0.229 0.000 1.207 122 S CA -0.706 57.604 58.200 0.182 0.000 1.002 122 S CB 1.327 64.618 63.200 0.152 0.000 0.998 122 S HN 0.653 nan 8.310 nan 0.000 0.542 123 V N 1.888 121.940 119.914 0.230 0.000 2.498 123 V HA 0.166 4.251 4.120 -0.058 0.000 0.279 123 V C -0.517 175.771 176.094 0.322 0.000 1.048 123 V CA -0.634 61.795 62.300 0.214 0.000 0.967 123 V CB 0.154 32.096 31.823 0.198 0.000 0.988 123 V HN 0.832 nan 8.190 nan 0.000 0.473 124 W N 3.858 125.190 121.300 0.053 0.000 2.469 124 W HA 0.335 4.960 4.660 -0.059 0.000 0.321 124 W C 1.229 177.748 176.519 0.000 0.000 1.415 124 W CA -0.620 56.743 57.345 0.031 0.000 1.308 124 W CB -0.503 28.972 29.460 0.024 0.000 1.368 124 W HN 0.762 nan 8.180 nan 0.000 0.546 125 A N 3.425 126.355 122.820 0.182 0.000 2.019 125 A HA -0.154 4.131 4.320 -0.058 0.000 0.219 125 A C 1.032 178.630 177.584 0.024 0.000 1.164 125 A CA 1.142 53.227 52.037 0.080 0.000 0.644 125 A CB -0.160 18.860 19.000 0.033 0.000 0.805 125 A HN 0.670 nan 8.150 nan 0.000 0.449 126 Q N -1.365 118.402 119.800 -0.054 0.000 2.297 126 Q HA 0.325 4.630 4.340 -0.058 0.000 0.268 126 Q C -2.101 173.860 176.000 -0.065 0.000 1.045 126 Q CA -2.252 53.419 55.803 -0.220 0.000 0.861 126 Q CB 1.583 29.897 28.738 -0.707 0.000 1.344 126 Q HN 0.078 nan 8.270 nan 0.000 0.452 127 P HA -0.100 nan 4.420 nan 0.000 0.239 127 P C -1.002 176.500 177.300 0.336 0.000 1.184 127 P CA 1.056 64.308 63.100 0.254 0.000 0.760 127 P CB -0.038 31.866 31.700 0.340 0.000 0.884 128 Y N -2.487 117.811 120.300 -0.003 0.000 2.536 128 Y HA 0.702 5.217 4.550 -0.058 0.000 0.347 128 Y C -0.344 175.238 175.900 -0.530 0.000 1.000 128 Y CA -2.258 55.622 58.100 -0.367 0.000 1.051 128 Y CB 0.375 38.175 38.460 -1.101 0.000 1.259 128 Y HN -0.250 nan 8.280 nan 0.000 0.468 129 H N 0.826 119.291 119.070 -1.009 0.000 2.502 129 H HA 0.539 5.060 4.556 -0.059 0.000 0.327 129 H C -0.955 174.139 175.328 -0.390 0.000 1.099 129 H CA -0.226 55.137 56.048 -1.142 0.000 1.323 129 H CB 1.453 30.192 29.762 -1.705 0.000 1.450 129 H HN 0.745 nan 8.280 nan 0.000 0.502 130 S N 4.217 119.416 115.700 -0.834 0.000 2.438 130 S HA 0.350 4.785 4.470 -0.058 0.000 0.293 130 S C -1.010 173.208 174.600 -0.637 0.000 1.141 130 S CA -0.781 57.144 58.200 -0.459 0.000 1.080 130 S CB 0.186 63.267 63.200 -0.197 0.000 0.978 130 S HN 0.492 nan 8.310 nan 0.000 0.479 131 V N 8.248 127.927 119.914 -0.392 0.000 2.311 131 V HA 0.366 4.450 4.120 -0.058 0.000 0.275 131 V C -2.106 173.842 176.094 -0.244 0.000 1.022 131 V CA -2.084 60.047 62.300 -0.282 0.000 0.830 131 V CB 0.904 32.607 31.823 -0.200 0.000 1.012 131 V HN 0.658 nan 8.190 nan 0.000 0.452 132 P HA 0.241 nan 4.420 nan 0.000 0.271 132 P C -0.683 176.540 177.300 -0.129 0.000 1.220 132 P CA 0.022 63.059 63.100 -0.106 0.000 0.768 132 P CB 1.025 32.702 31.700 -0.038 0.000 0.848 133 L N 2.570 123.727 121.223 -0.109 0.000 2.343 133 L HA 0.362 4.667 4.340 -0.058 0.000 0.275 133 L C 0.869 177.862 176.870 0.205 0.000 1.056 133 L CA -0.674 54.139 54.840 -0.045 0.000 0.804 133 L CB 0.731 42.831 42.059 0.068 0.000 1.203 133 L HN 0.250 nan 8.230 nan 0.000 0.440 134 D N 2.709 123.329 120.400 0.367 0.000 2.453 134 D HA 0.025 4.630 4.640 -0.058 0.000 0.223 134 D C -0.061 176.246 176.300 0.012 0.000 1.183 134 D CA -0.198 53.904 54.000 0.170 0.000 0.933 134 D CB 0.390 41.272 40.800 0.137 0.000 1.038 134 D HN 0.272 nan 8.370 nan 0.000 0.513 135 K N 4.845 125.213 120.400 -0.055 0.000 2.378 135 K HA 0.190 4.475 4.320 -0.058 0.000 0.288 135 K C -2.084 174.260 176.600 -0.427 0.000 1.057 135 K CA -1.291 54.788 56.287 -0.347 0.000 0.971 135 K CB 0.563 33.036 32.500 -0.044 0.000 0.975 135 K HN 0.273 nan 8.250 nan 0.000 0.475 136 P HA -0.016 nan 4.420 nan 0.000 0.269 136 P C -0.902 176.325 177.300 -0.122 0.000 1.209 136 P CA -0.249 62.574 63.100 -0.461 0.000 0.776 136 P CB 0.808 32.025 31.700 -0.805 0.000 0.876 137 A N 2.824 125.615 122.820 -0.049 0.000 2.407 137 A HA 0.505 4.790 4.320 -0.058 0.000 0.248 137 A C 1.113 178.732 177.584 0.058 0.000 1.082 137 A CA 0.167 52.200 52.037 -0.007 0.000 0.785 137 A CB -0.428 18.549 19.000 -0.039 0.000 1.020 137 A HN 0.649 nan 8.150 nan 0.000 0.489 138 G N 0.072 108.838 108.800 -0.057 0.000 2.750 138 G HA2 0.490 4.415 3.960 -0.058 0.000 0.250 138 G HA3 0.490 4.415 3.960 -0.058 0.000 0.250 138 G C 0.386 175.020 174.900 -0.442 0.000 1.230 138 G CA 0.277 45.215 45.100 -0.271 0.000 0.883 138 G HN 1.390 nan 8.290 nan 0.000 0.573 139 G N -2.158 105.999 108.800 -1.071 0.000 2.975 139 G HA2 0.624 4.549 3.960 -0.058 0.000 0.291 139 G HA3 0.624 4.549 3.960 -0.058 0.000 0.291 139 G C -1.251 173.151 174.900 -0.830 0.000 1.334 139 G CA -0.358 44.208 45.100 -0.890 0.000 0.843 139 G HN 0.729 nan 8.290 nan 0.000 0.548 140 T N 0.872 115.214 114.554 -0.354 0.000 2.879 140 T HA 0.569 4.884 4.350 -0.058 0.000 0.290 140 T C 0.361 175.092 174.700 0.052 0.000 0.993 140 T CA -0.324 61.691 62.100 -0.141 0.000 0.975 140 T CB 1.276 70.076 68.868 -0.113 0.000 0.981 140 T HN 0.898 nan 8.240 nan 0.000 0.439 141 T N 1.587 116.219 114.554 0.130 0.000 2.802 141 T HA 0.213 4.528 4.350 -0.058 0.000 0.305 141 T C -1.626 172.989 174.700 -0.142 0.000 1.053 141 T CA -1.364 60.758 62.100 0.036 0.000 1.058 141 T CB 0.180 69.068 68.868 0.033 0.000 0.988 141 T HN 0.153 nan 8.240 nan 0.000 0.539 142 P HA -0.099 nan 4.420 nan 0.000 0.218 142 P C 1.139 178.263 177.300 -0.293 0.000 1.146 142 P CA 1.008 63.901 63.100 -0.346 0.000 0.820 142 P CB 0.048 31.415 31.700 -0.555 0.000 0.778 143 K N -1.383 118.821 120.400 -0.326 0.000 2.522 143 K HA 0.182 4.467 4.320 -0.058 0.000 0.194 143 K C 1.546 178.105 176.600 -0.069 0.000 1.026 143 K CA 0.788 56.987 56.287 -0.148 0.000 1.119 143 K CB -0.867 31.599 32.500 -0.057 0.000 0.856 143 K HN 0.234 nan 8.250 nan 0.000 0.513 144 G N 1.441 110.196 108.800 -0.074 0.000 2.267 144 G HA2 -0.333 3.592 3.960 -0.058 0.000 0.257 144 G HA3 -0.333 3.592 3.960 -0.058 0.000 0.257 144 G C 0.122 175.004 174.900 -0.030 0.000 0.998 144 G CA 0.403 45.474 45.100 -0.047 0.000 0.620 144 G HN 0.471 nan 8.290 nan 0.000 0.529 145 E N 1.863 122.059 120.200 -0.007 0.000 2.417 145 E HA 0.399 4.714 4.350 -0.058 0.000 0.261 145 E C 0.827 177.444 176.600 0.028 0.000 1.000 145 E CA 0.445 56.857 56.400 0.021 0.000 0.919 145 E CB 0.246 29.980 29.700 0.056 0.000 0.955 145 E HN 0.565 nan 8.360 nan 0.000 0.455 146 S N 4.066 119.757 115.700 -0.015 0.000 2.646 146 S HA 0.495 4.930 4.470 -0.058 0.000 0.276 146 S C -0.580 174.005 174.600 -0.025 0.000 1.222 146 S CA -0.718 57.421 58.200 -0.101 0.000 1.014 146 S CB 0.616 63.729 63.200 -0.146 0.000 0.991 146 S HN 0.522 nan 8.310 nan 0.000 0.533 147 Y N -1.915 118.318 120.300 -0.112 0.000 2.609 147 Y HA 0.850 5.366 4.550 -0.057 0.000 0.342 147 Y C -0.476 175.288 175.900 -0.226 0.000 1.058 147 Y CA -1.159 56.844 58.100 -0.162 0.000 1.055 147 Y CB 0.837 39.175 38.460 -0.203 0.000 1.292 147 Y HN 0.627 nan 8.280 nan 0.000 0.476 148 T N 0.441 114.977 114.554 -0.031 0.000 2.926 148 T HA 0.491 4.806 4.350 -0.058 0.000 0.289 148 T C -1.726 172.896 174.700 -0.131 0.000 1.054 148 T CA -0.747 61.301 62.100 -0.086 0.000 1.015 148 T CB 1.075 69.939 68.868 -0.007 0.000 1.167 148 T HN 0.512 nan 8.240 nan 0.000 0.526 149 Y N 1.377 121.776 120.300 0.165 0.000 2.360 149 Y HA 0.558 5.072 4.550 -0.059 0.000 0.337 149 Y C 0.731 176.826 175.900 0.325 0.000 1.039 149 Y CA -0.763 57.481 58.100 0.240 0.000 1.109 149 Y CB 1.620 40.167 38.460 0.144 0.000 1.201 149 Y HN 0.672 nan 8.280 nan 0.000 0.458 150 S N 1.373 117.393 115.700 0.535 0.000 2.536 150 S HA 0.884 5.319 4.470 -0.058 0.000 0.298 150 S C -0.614 174.171 174.600 0.308 0.000 1.083 150 S CA -1.038 57.398 58.200 0.394 0.000 0.995 150 S CB 1.609 64.926 63.200 0.195 0.000 1.058 150 S HN 0.872 nan 8.310 nan 0.000 0.488 151 A N 2.716 125.487 122.820 -0.082 0.000 2.488 151 A HA 0.393 4.678 4.320 -0.058 0.000 0.249 151 A C 0.559 178.000 177.584 -0.239 0.000 1.083 151 A CA -0.442 51.241 52.037 -0.589 0.000 0.768 151 A CB -0.287 18.224 19.000 -0.813 0.000 1.017 151 A HN 0.950 nan 8.150 nan 0.000 0.496 152 N N 0.562 119.135 118.700 -0.211 0.000 3.245 152 N HA 0.121 4.826 4.740 -0.058 0.000 0.333 152 N C -0.976 174.518 175.510 -0.026 0.000 1.403 152 N CA -0.631 52.388 53.050 -0.051 0.000 0.648 152 N CB 0.576 39.087 38.487 0.039 0.000 1.572 152 N HN 0.614 nan 8.380 nan 0.000 0.516 153 D N 0.874 121.317 120.400 0.072 0.000 2.488 153 D HA 0.305 4.910 4.640 -0.058 0.000 0.238 153 D C -0.478 175.956 176.300 0.224 0.000 1.138 153 D CA 0.432 54.511 54.000 0.132 0.000 0.873 153 D CB 0.810 41.727 40.800 0.195 0.000 1.183 153 D HN 0.512 nan 8.370 nan 0.000 0.458 154 A N 1.425 124.334 122.820 0.148 0.000 2.386 154 A HA 0.711 4.996 4.320 -0.058 0.000 0.308 154 A C -0.271 177.397 177.584 0.141 0.000 1.128 154 A CA -0.552 51.607 52.037 0.204 0.000 0.789 154 A CB 1.982 21.010 19.000 0.047 0.000 1.325 154 A HN 0.384 nan 8.150 nan 0.000 0.437 155 S N -1.357 114.477 115.700 0.223 0.000 2.651 155 S HA 0.757 5.192 4.470 -0.058 0.000 0.279 155 S C -1.094 173.569 174.600 0.106 0.000 1.148 155 S CA 0.063 58.311 58.200 0.080 0.000 0.837 155 S CB 1.539 64.755 63.200 0.026 0.000 1.138 155 S HN 1.880 nan 8.310 nan 0.000 0.478 156 V N 0.020 119.947 119.914 0.022 0.000 2.769 156 V HA 1.064 5.149 4.120 -0.058 0.000 0.312 156 V C 0.175 176.345 176.094 0.127 0.000 1.061 156 V CA -0.279 62.037 62.300 0.027 0.000 0.931 156 V CB 0.993 32.680 31.823 -0.227 0.000 1.010 156 V HN 1.181 nan 8.190 nan 0.000 0.433 157 G N 0.661 109.635 108.800 0.291 0.000 2.698 157 G HA2 0.491 4.416 3.960 -0.058 0.000 0.293 157 G HA3 0.491 4.416 3.960 -0.058 0.000 0.293 157 G C -1.949 173.159 174.900 0.346 0.000 1.437 157 G CA -0.539 44.766 45.100 0.342 0.000 0.852 157 G HN 0.765 nan 8.290 nan 0.000 0.499 158 D N 1.195 121.716 120.400 0.203 0.000 2.402 158 D HA 0.192 4.797 4.640 -0.058 0.000 0.235 158 D C 1.690 178.050 176.300 0.100 0.000 1.226 158 D CA -0.217 53.821 54.000 0.064 0.000 0.918 158 D CB 1.238 41.994 40.800 -0.073 0.000 1.043 158 D HN 0.325 nan 8.370 nan 0.000 0.506 159 V N 1.344 121.338 119.914 0.134 0.000 3.052 159 V HA 0.042 4.127 4.120 -0.058 0.000 0.254 159 V C 0.909 177.082 176.094 0.131 0.000 1.100 159 V CA 1.118 63.515 62.300 0.161 0.000 1.112 159 V CB -0.095 31.869 31.823 0.235 0.000 0.738 159 V HN 0.381 nan 8.190 nan 0.000 0.469 160 D N -0.202 120.258 120.400 0.100 0.000 2.433 160 D HA 0.283 4.888 4.640 -0.058 0.000 0.211 160 D C 1.583 177.917 176.300 0.057 0.000 1.114 160 D CA 0.364 54.413 54.000 0.082 0.000 0.837 160 D CB 0.144 40.991 40.800 0.078 0.000 0.984 160 D HN 0.815 nan 8.370 nan 0.000 0.505 161 G N 2.099 110.926 108.800 0.046 0.000 2.153 161 G HA2 -0.321 3.604 3.960 -0.058 0.000 0.252 161 G HA3 -0.321 3.604 3.960 -0.058 0.000 0.252 161 G C 0.541 175.449 174.900 0.013 0.000 0.994 161 G CA 0.503 45.619 45.100 0.027 0.000 0.698 161 G HN 0.533 nan 8.290 nan 0.000 0.521 162 D N -0.243 120.164 120.400 0.012 0.000 2.336 162 D HA 0.340 4.945 4.640 -0.058 0.000 0.229 162 D C 1.815 178.108 176.300 -0.012 0.000 1.061 162 D CA 0.648 54.653 54.000 0.008 0.000 0.875 162 D CB -0.645 40.167 40.800 0.019 0.000 0.904 162 D HN 1.599 nan 8.370 nan 0.000 0.525 163 G N -0.085 108.690 108.800 -0.042 0.000 2.176 163 G HA2 -0.297 3.628 3.960 -0.058 0.000 0.253 163 G HA3 -0.297 3.628 3.960 -0.058 0.000 0.253 163 G C -0.048 174.765 174.900 -0.145 0.000 0.979 163 G CA 0.297 45.350 45.100 -0.079 0.000 0.641 163 G HN 0.710 nan 8.290 nan 0.000 0.530 164 Q N -0.403 119.321 119.800 -0.126 0.000 2.356 164 Q HA 0.624 4.929 4.340 -0.058 0.000 0.270 164 Q C -0.830 175.119 176.000 -0.085 0.000 1.058 164 Q CA -1.127 54.609 55.803 -0.112 0.000 0.802 164 Q CB 1.313 30.052 28.738 0.001 0.000 1.303 164 Q HN 0.182 nan 8.270 nan 0.000 0.444 165 Y N 1.897 122.238 120.300 0.069 0.000 2.526 165 Y HA 0.120 4.635 4.550 -0.058 0.000 0.330 165 Y C 0.154 176.101 175.900 0.078 0.000 1.156 165 Y CA 0.236 58.379 58.100 0.073 0.000 1.419 165 Y CB 0.709 39.215 38.460 0.076 0.000 1.250 165 Y HN 0.620 nan 8.280 nan 0.000 0.540 166 E N 2.220 122.573 120.200 0.256 0.000 2.283 166 E HA 0.459 4.774 4.350 -0.058 0.000 0.267 166 E C -1.070 175.628 176.600 0.163 0.000 1.045 166 E CA -0.595 55.908 56.400 0.172 0.000 0.884 166 E CB 0.824 30.594 29.700 0.118 0.000 1.106 166 E HN 0.455 nan 8.360 nan 0.000 0.408 167 L N 2.915 124.213 121.223 0.124 0.000 2.264 167 L HA 0.358 4.663 4.340 -0.058 0.000 0.289 167 L C -0.571 176.341 176.870 0.071 0.000 1.044 167 L CA -0.584 54.316 54.840 0.099 0.000 0.807 167 L CB 0.523 42.625 42.059 0.072 0.000 1.192 167 L HN 0.307 nan 8.230 nan 0.000 0.425 168 I N 5.427 126.056 120.570 0.098 0.000 2.306 168 I HA 0.262 4.397 4.170 -0.058 0.000 0.288 168 I C -0.366 175.796 176.117 0.074 0.000 1.036 168 I CA -0.405 60.936 61.300 0.069 0.000 1.221 168 I CB 1.392 39.539 38.000 0.244 0.000 1.385 168 I HN 0.398 nan 8.210 nan 0.000 0.472 169 L N 7.309 128.477 121.223 -0.091 0.000 2.298 169 L HA 0.425 4.730 4.340 -0.058 0.000 0.284 169 L C 0.092 176.781 176.870 -0.302 0.000 1.013 169 L CA -0.342 54.398 54.840 -0.167 0.000 0.824 169 L CB 1.144 43.057 42.059 -0.244 0.000 1.221 169 L HN 0.461 nan 8.230 nan 0.000 0.418 170 K N 4.452 124.685 120.400 -0.279 0.000 2.339 170 K HA 0.173 4.458 4.320 -0.058 0.000 0.286 170 K C -1.278 175.218 176.600 -0.174 0.000 1.050 170 K CA -0.183 55.974 56.287 -0.216 0.000 0.956 170 K CB 0.442 32.912 32.500 -0.051 0.000 0.990 170 K HN 0.597 nan 8.250 nan 0.000 0.475 171 W N 2.853 124.117 121.300 -0.060 0.000 2.376 171 W HA 0.190 4.814 4.660 -0.059 0.000 0.322 171 W C -0.160 176.422 176.519 0.105 0.000 1.160 171 W CA -0.258 57.083 57.345 -0.007 0.000 1.218 171 W CB 1.096 30.446 29.460 -0.183 0.000 1.205 171 W HN 0.561 nan 8.180 nan 0.000 0.559 172 D N 3.536 124.216 120.400 0.467 0.000 2.391 172 D HA 0.392 4.997 4.640 -0.058 0.000 0.245 172 D C -2.467 174.084 176.300 0.418 0.000 1.069 172 D CA -2.055 52.158 54.000 0.355 0.000 0.831 172 D CB 2.013 42.938 40.800 0.207 0.000 1.204 172 D HN -0.122 nan 8.370 nan 0.000 0.503 173 P HA 0.135 nan 4.420 nan 0.000 0.282 173 P C 0.342 177.609 177.300 -0.055 0.000 1.249 173 P CA -0.434 62.581 63.100 -0.142 0.000 0.806 173 P CB 1.490 32.890 31.700 -0.500 0.000 0.984 174 S N 2.053 117.736 115.700 -0.029 0.000 2.400 174 S HA -0.234 4.201 4.470 -0.058 0.000 0.234 174 S C 1.278 175.886 174.600 0.014 0.000 1.049 174 S CA 2.027 60.242 58.200 0.025 0.000 1.039 174 S CB -1.170 62.059 63.200 0.050 0.000 0.856 174 S HN 0.692 nan 8.310 nan 0.000 0.465 175 N N 1.967 120.650 118.700 -0.028 0.000 2.370 175 N HA 0.040 4.745 4.740 -0.058 0.000 0.198 175 N C 0.163 175.658 175.510 -0.025 0.000 1.156 175 N CA 0.333 53.372 53.050 -0.017 0.000 0.839 175 N CB -0.690 37.791 38.487 -0.010 0.000 0.989 175 N HN 0.437 nan 8.380 nan 0.000 0.468 176 S N 0.211 115.900 115.700 -0.019 0.000 2.566 176 S HA 0.144 4.579 4.470 -0.058 0.000 0.280 176 S C 0.035 174.672 174.600 0.061 0.000 1.343 176 S CA -0.246 57.962 58.200 0.013 0.000 1.036 176 S CB 0.927 64.160 63.200 0.054 0.000 0.866 176 S HN 0.108 nan 8.310 nan 0.000 0.526 177 K N 1.598 122.055 120.400 0.096 0.000 2.427 177 K HA 0.357 4.642 4.320 -0.058 0.000 0.252 177 K C -0.835 175.931 176.600 0.277 0.000 0.931 177 K CA -0.597 55.779 56.287 0.148 0.000 0.793 177 K CB 1.975 34.535 32.500 0.100 0.000 1.211 177 K HN 0.885 nan 8.250 nan 0.000 0.426 178 D N 0.614 121.164 120.400 0.251 0.000 2.368 178 D HA 0.014 4.619 4.640 -0.058 0.000 0.240 178 D C 0.862 177.339 176.300 0.295 0.000 1.169 178 D CA 0.076 54.262 54.000 0.310 0.000 0.906 178 D CB 0.782 41.736 40.800 0.256 0.000 1.187 178 D HN 0.300 nan 8.370 nan 0.000 0.435 179 N N 0.306 119.146 118.700 0.234 0.000 2.272 179 N HA -0.166 4.539 4.740 -0.058 0.000 0.185 179 N C 1.525 177.134 175.510 0.164 0.000 1.014 179 N CA 1.202 54.333 53.050 0.135 0.000 0.870 179 N CB -0.191 38.229 38.487 -0.113 0.000 0.975 179 N HN 0.453 nan 8.380 nan 0.000 0.433 180 S N -0.821 114.985 115.700 0.177 0.000 2.453 180 S HA 0.000 4.435 4.470 -0.058 0.000 0.231 180 S C 0.642 175.357 174.600 0.191 0.000 1.005 180 S CA 0.233 58.569 58.200 0.227 0.000 0.949 180 S CB -0.064 63.219 63.200 0.139 0.000 0.774 180 S HN 0.246 nan 8.310 nan 0.000 0.510 181 Q N 1.994 121.890 119.800 0.162 0.000 2.278 181 Q HA 0.399 4.704 4.340 -0.058 0.000 0.257 181 Q C -0.954 175.108 176.000 0.103 0.000 0.928 181 Q CA -0.667 55.202 55.803 0.110 0.000 0.932 181 Q CB 1.032 29.829 28.738 0.099 0.000 1.221 181 Q HN 0.296 nan 8.270 nan 0.000 0.434 182 D N 0.998 121.439 120.400 0.067 0.000 2.384 182 D HA 0.514 5.119 4.640 -0.058 0.000 0.244 182 D C 0.323 176.627 176.300 0.008 0.000 1.251 182 D CA 0.626 54.645 54.000 0.032 0.000 0.961 182 D CB 0.770 41.579 40.800 0.015 0.000 1.116 182 D HN 0.722 nan 8.370 nan 0.000 0.484 183 G N -0.795 107.976 108.800 -0.047 0.000 2.592 183 G HA2 -0.044 3.881 3.960 -0.058 0.000 0.685 183 G HA3 -0.044 3.881 3.960 -0.058 0.000 0.685 183 G C -1.243 173.603 174.900 -0.090 0.000 1.278 183 G CA -1.053 44.035 45.100 -0.020 0.000 0.822 183 G HN 0.252 nan 8.290 nan 0.000 0.652 184 Y N 0.524 120.818 120.300 -0.009 0.000 2.457 184 Y HA 0.513 5.029 4.550 -0.057 0.000 0.341 184 Y C 1.654 177.511 175.900 -0.073 0.000 1.240 184 Y CA 1.105 59.185 58.100 -0.034 0.000 1.437 184 Y CB 1.233 39.686 38.460 -0.012 0.000 1.328 184 Y HN 0.857 nan 8.280 nan 0.000 0.588 185 T N -1.013 113.563 114.554 0.036 0.000 2.900 185 T HA 0.682 4.997 4.350 -0.058 0.000 0.295 185 T C 0.106 174.650 174.700 -0.260 0.000 1.044 185 T CA -0.829 61.193 62.100 -0.130 0.000 0.995 185 T CB 1.411 70.190 68.868 -0.148 0.000 1.072 185 T HN 0.876 nan 8.240 nan 0.000 0.473 186 G N 0.965 109.350 108.800 -0.692 0.000 2.667 186 G HA2 0.397 4.322 3.960 -0.058 0.000 0.250 186 G HA3 0.397 4.322 3.960 -0.058 0.000 0.250 186 G C -0.466 174.266 174.900 -0.280 0.000 1.212 186 G CA -0.638 43.843 45.100 -1.032 0.000 0.874 186 G HN 0.822 nan 8.290 nan 0.000 0.561 187 D N -0.434 119.977 120.400 0.017 0.000 2.455 187 D HA 0.125 4.730 4.640 -0.058 0.000 0.241 187 D C 0.613 177.015 176.300 0.169 0.000 1.138 187 D CA 0.127 54.197 54.000 0.117 0.000 0.877 187 D CB 1.473 42.366 40.800 0.154 0.000 1.187 187 D HN -0.007 nan 8.370 nan 0.000 0.451 188 V N 3.505 123.469 119.914 0.084 0.000 2.614 188 V HA 0.169 4.253 4.120 -0.058 0.000 0.291 188 V C 0.584 176.690 176.094 0.019 0.000 1.049 188 V CA -0.265 62.084 62.300 0.081 0.000 1.038 188 V CB 0.487 32.341 31.823 0.051 0.000 0.980 188 V HN 0.273 nan 8.190 nan 0.000 0.481 189 L N 5.775 127.000 121.223 0.004 0.000 2.381 189 L HA 0.589 4.894 4.340 -0.058 0.000 0.274 189 L C -0.892 176.027 176.870 0.082 0.000 0.988 189 L CA -0.613 54.214 54.840 -0.022 0.000 0.824 189 L CB 2.027 43.959 42.059 -0.211 0.000 1.263 189 L HN 0.389 nan 8.230 nan 0.000 0.410 190 I N 2.053 122.631 120.570 0.014 0.000 2.362 190 I HA 0.395 4.529 4.170 -0.058 0.000 0.289 190 I C -0.507 175.616 176.117 0.010 0.000 0.994 190 I CA -0.346 60.920 61.300 -0.056 0.000 1.158 190 I CB 1.488 39.391 38.000 -0.160 0.000 1.315 190 I HN 0.482 nan 8.210 nan 0.000 0.451 191 D N 4.347 124.706 120.400 -0.068 0.000 2.272 191 D HA 0.738 5.343 4.640 -0.058 0.000 0.247 191 D C -0.287 175.564 176.300 -0.749 0.000 0.990 191 D CA -0.234 53.577 54.000 -0.315 0.000 0.931 191 D CB 2.408 43.286 40.800 0.130 0.000 1.195 191 D HN 0.632 nan 8.370 nan 0.000 0.477 192 A N 1.384 123.385 122.820 -1.365 0.000 2.343 192 A HA 0.668 4.953 4.320 -0.058 0.000 0.316 192 A C -1.618 175.449 177.584 -0.861 0.000 1.104 192 A CA -0.557 50.806 52.037 -1.124 0.000 0.768 192 A CB 0.626 18.619 19.000 -1.678 0.000 1.213 192 A HN 0.501 nan 8.150 nan 0.000 0.456 193 Y N 1.341 121.468 120.300 -0.288 0.000 2.406 193 Y HA 0.378 4.893 4.550 -0.059 0.000 0.340 193 Y C 0.482 176.343 175.900 -0.065 0.000 0.975 193 Y CA -0.552 57.459 58.100 -0.148 0.000 1.056 193 Y CB 2.162 40.563 38.460 -0.099 0.000 1.210 193 Y HN 0.660 nan 8.280 nan 0.000 0.448 194 K N 2.724 123.185 120.400 0.101 0.000 2.180 194 K HA 0.241 4.526 4.320 -0.058 0.000 0.251 194 K C 0.795 177.487 176.600 0.153 0.000 1.014 194 K CA -0.351 56.002 56.287 0.110 0.000 0.913 194 K CB 0.687 33.236 32.500 0.082 0.000 1.008 194 K HN 0.722 nan 8.250 nan 0.000 0.490 195 L N 1.363 122.673 121.223 0.146 0.000 2.265 195 L HA -0.183 4.122 4.340 -0.058 0.000 0.215 195 L C 1.584 178.619 176.870 0.276 0.000 1.117 195 L CA 1.018 55.972 54.840 0.190 0.000 0.782 195 L CB -0.700 41.430 42.059 0.119 0.000 0.914 195 L HN 0.735 nan 8.230 nan 0.000 0.441 196 D N -0.161 120.345 120.400 0.176 0.000 2.371 196 D HA -0.040 4.565 4.640 -0.058 0.000 0.221 196 D C 1.504 177.883 176.300 0.133 0.000 0.986 196 D CA 0.937 55.035 54.000 0.164 0.000 0.899 196 D CB 0.029 40.893 40.800 0.106 0.000 0.902 196 D HN 0.288 nan 8.370 nan 0.000 0.530 197 G N -0.812 108.076 108.800 0.146 0.000 2.176 197 G HA2 -0.249 3.676 3.960 -0.058 0.000 0.232 197 G HA3 -0.249 3.676 3.960 -0.058 0.000 0.232 197 G C 0.324 175.350 174.900 0.209 0.000 0.986 197 G CA 0.132 45.323 45.100 0.152 0.000 0.643 197 G HN 0.416 nan 8.290 nan 0.000 0.522 198 T N 1.878 116.515 114.554 0.138 0.000 2.765 198 T HA 0.286 4.601 4.350 -0.058 0.000 0.284 198 T C 0.615 175.311 174.700 -0.007 0.000 0.946 198 T CA 0.646 62.788 62.100 0.070 0.000 1.185 198 T CB 0.944 69.837 68.868 0.041 0.000 0.887 198 T HN 0.434 nan 8.240 nan 0.000 0.532 199 K N 4.914 125.258 120.400 -0.094 0.000 2.315 199 K HA 0.162 4.447 4.320 -0.058 0.000 0.291 199 K C 0.932 177.337 176.600 -0.324 0.000 1.074 199 K CA -0.333 55.678 56.287 -0.460 0.000 0.936 199 K CB 0.116 32.393 32.500 -0.372 0.000 1.049 199 K HN 0.590 nan 8.250 nan 0.000 0.471 200 L N 4.497 125.477 121.223 -0.406 0.000 2.056 200 L HA 0.014 4.318 4.340 -0.058 0.000 0.207 200 L C 0.741 177.593 176.870 -0.029 0.000 1.078 200 L CA 0.770 55.497 54.840 -0.189 0.000 0.749 200 L CB -0.274 41.688 42.059 -0.162 0.000 0.901 200 L HN 0.704 nan 8.230 nan 0.000 0.433 201 W N -1.680 119.505 121.300 -0.191 0.000 2.982 201 W HA 0.486 5.110 4.660 -0.059 0.000 0.344 201 W C -1.283 175.117 176.519 -0.198 0.000 1.215 201 W CA -1.037 56.210 57.345 -0.164 0.000 1.182 201 W CB 1.329 30.711 29.460 -0.130 0.000 1.437 201 W HN -0.327 nan 8.180 nan 0.000 0.570 202 R N 1.524 122.176 120.500 0.253 0.000 2.513 202 R HA 0.643 4.948 4.340 -0.058 0.000 0.301 202 R C -1.504 174.917 176.300 0.203 0.000 0.968 202 R CA -0.644 55.558 56.100 0.170 0.000 0.872 202 R CB 1.658 31.954 30.300 -0.006 0.000 1.177 202 R HN 0.557 nan 8.270 nan 0.000 0.444 203 I N 3.835 124.522 120.570 0.196 0.000 2.315 203 I HA 0.173 4.308 4.170 -0.058 0.000 0.291 203 I C -0.163 175.918 176.117 -0.061 0.000 1.006 203 I CA -0.662 60.584 61.300 -0.090 0.000 1.265 203 I CB 1.367 39.117 38.000 -0.416 0.000 1.387 203 I HN 0.520 nan 8.210 nan 0.000 0.475 204 N N 6.826 125.496 118.700 -0.050 0.000 2.462 204 N HA 0.203 4.908 4.740 -0.058 0.000 0.242 204 N C 0.470 175.978 175.510 -0.002 0.000 1.010 204 N CA -0.216 52.818 53.050 -0.028 0.000 0.939 204 N CB 1.289 39.767 38.487 -0.016 0.000 1.127 204 N HN 0.523 nan 8.380 nan 0.000 0.509 205 L N 3.043 124.267 121.223 0.002 0.000 2.275 205 L HA 0.127 4.432 4.340 -0.058 0.000 0.215 205 L C 1.502 178.400 176.870 0.046 0.000 1.119 205 L CA 1.160 56.018 54.840 0.031 0.000 0.790 205 L CB -0.878 41.193 42.059 0.020 0.000 0.919 205 L HN 0.859 nan 8.230 nan 0.000 0.443 206 G N -0.034 108.792 108.800 0.043 0.000 2.725 206 G HA2 -0.322 3.603 3.960 -0.058 0.000 0.220 206 G HA3 -0.322 3.603 3.960 -0.058 0.000 0.220 206 G C 0.613 175.544 174.900 0.052 0.000 1.357 206 G CA 0.093 45.225 45.100 0.054 0.000 0.866 206 G HN 0.354 nan 8.290 nan 0.000 0.548 207 K N -0.478 119.959 120.400 0.061 0.000 2.209 207 K HA -0.049 4.236 4.320 -0.058 0.000 0.204 207 K C 1.564 178.198 176.600 0.056 0.000 1.048 207 K CA 2.037 58.361 56.287 0.062 0.000 0.940 207 K CB -0.160 32.381 32.500 0.068 0.000 0.729 207 K HN 0.439 nan 8.250 nan 0.000 0.451 208 N N 0.218 118.956 118.700 0.064 0.000 2.280 208 N HA 0.125 4.830 4.740 -0.058 0.000 0.192 208 N C -0.719 174.793 175.510 0.004 0.000 1.109 208 N CA -0.130 52.961 53.050 0.069 0.000 0.855 208 N CB 0.476 39.049 38.487 0.143 0.000 0.974 208 N HN 0.070 nan 8.380 nan 0.000 0.482 209 I N 1.646 122.205 120.570 -0.018 0.000 2.354 209 I HA 0.204 4.339 4.170 -0.058 0.000 0.286 209 I C 0.339 176.382 176.117 -0.123 0.000 1.007 209 I CA -0.572 60.690 61.300 -0.063 0.000 1.167 209 I CB 1.006 38.983 38.000 -0.038 0.000 1.320 209 I HN 0.039 nan 8.210 nan 0.000 0.458 210 R N 4.051 124.391 120.500 -0.266 0.000 2.623 210 R HA 0.369 4.674 4.340 -0.058 0.000 0.271 210 R C 0.061 176.102 176.300 -0.432 0.000 1.043 210 R CA -0.139 55.669 56.100 -0.487 0.000 1.083 210 R CB 0.704 30.393 30.300 -1.019 0.000 0.974 210 R HN 0.756 nan 8.270 nan 0.000 0.436 211 A N 2.677 125.339 122.820 -0.264 0.000 2.328 211 A HA 0.614 4.899 4.320 -0.058 0.000 0.284 211 A C -0.026 177.556 177.584 -0.003 0.000 1.160 211 A CA 0.385 52.373 52.037 -0.081 0.000 0.818 211 A CB 0.954 19.931 19.000 -0.038 0.000 1.087 211 A HN 0.894 nan 8.150 nan 0.000 0.504 212 G N -0.745 108.176 108.800 0.201 0.000 2.358 212 G HA2 0.568 4.493 3.960 -0.058 0.000 0.301 212 G HA3 0.568 4.493 3.960 -0.058 0.000 0.301 212 G C 0.440 175.514 174.900 0.290 0.000 1.539 212 G CA -0.056 45.246 45.100 0.337 0.000 0.893 212 G HN 1.558 nan 8.290 nan 0.000 0.636 213 A N 0.019 122.906 122.820 0.110 0.000 1.958 213 A HA -0.120 4.165 4.320 -0.058 0.000 0.221 213 A C 1.654 179.087 177.584 -0.251 0.000 1.178 213 A CA 2.402 54.368 52.037 -0.117 0.000 0.642 213 A CB -0.590 18.241 19.000 -0.281 0.000 0.816 213 A HN 0.750 nan 8.150 nan 0.000 0.453 214 H N -3.319 115.770 119.070 0.032 0.000 2.575 214 H HA 0.144 4.667 4.556 -0.056 0.000 0.267 214 H C 1.256 176.546 175.328 -0.063 0.000 0.966 214 H CA 0.463 56.448 56.048 -0.106 0.000 1.165 214 H CB 0.016 29.623 29.762 -0.259 0.000 1.433 214 H HN 0.659 nan 8.280 nan 0.000 0.544 215 Y N 1.863 122.321 120.300 0.263 0.000 2.314 215 Y HA -0.025 4.492 4.550 -0.055 0.000 0.259 215 Y C 1.463 177.385 175.900 0.036 0.000 1.052 215 Y CA 0.686 58.922 58.100 0.228 0.000 1.056 215 Y CB -0.623 37.902 38.460 0.108 0.000 1.023 215 Y HN -0.176 nan 8.280 nan 0.000 0.471 216 T N 3.856 118.529 114.554 0.198 0.000 2.769 216 T HA 0.104 4.419 4.350 -0.058 0.000 0.293 216 T C -0.545 174.275 174.700 0.199 0.000 0.931 216 T CA -0.323 61.848 62.100 0.119 0.000 1.139 216 T CB -0.042 68.914 68.868 0.147 0.000 0.881 216 T HN 0.083 nan 8.240 nan 0.000 0.532 217 Q N 3.826 123.716 119.800 0.151 0.000 2.381 217 Q HA 0.343 4.648 4.340 -0.058 0.000 0.263 217 Q C -0.465 175.659 176.000 0.206 0.000 1.030 217 Q CA -0.603 55.298 55.803 0.163 0.000 0.772 217 Q CB 0.814 29.639 28.738 0.145 0.000 1.232 217 Q HN 0.768 nan 8.270 nan 0.000 0.476 218 F N 0.239 120.246 119.950 0.095 0.000 2.408 218 F HA 0.684 5.176 4.527 -0.059 0.000 0.344 218 F C -0.153 175.723 175.800 0.128 0.000 1.112 218 F CA -1.047 57.017 58.000 0.107 0.000 1.096 218 F CB 0.942 40.008 39.000 0.109 0.000 1.129 218 F HN 0.132 nan 8.300 nan 0.000 0.486 219 M N 5.189 124.916 119.600 0.212 0.000 2.129 219 M HA 0.381 4.826 4.480 -0.058 0.000 0.348 219 M C -1.069 175.382 176.300 0.252 0.000 1.116 219 M CA -0.698 54.697 55.300 0.158 0.000 1.022 219 M CB 1.522 34.203 32.600 0.135 0.000 1.599 219 M HN 0.577 nan 8.290 nan 0.000 0.449 220 V N 5.581 125.651 119.914 0.261 0.000 2.378 220 V HA 0.531 4.616 4.120 -0.058 0.000 0.288 220 V C -1.281 175.028 176.094 0.358 0.000 1.016 220 V CA -0.581 61.905 62.300 0.310 0.000 0.840 220 V CB 1.362 33.370 31.823 0.309 0.000 0.994 220 V HN 0.812 nan 8.190 nan 0.000 0.431 221 Y N 2.322 122.722 120.300 0.167 0.000 2.521 221 Y HA 0.270 4.786 4.550 -0.056 0.000 0.326 221 Y C -0.595 175.401 175.900 0.160 0.000 1.176 221 Y CA -1.123 57.074 58.100 0.162 0.000 1.079 221 Y CB 1.593 40.137 38.460 0.141 0.000 1.341 221 Y HN 0.687 nan 8.280 nan 0.000 0.456 222 D N 4.543 124.952 120.400 0.016 0.000 2.398 222 D HA 0.131 4.736 4.640 -0.058 0.000 0.250 222 D C 0.426 176.893 176.300 0.279 0.000 1.287 222 D CA 0.673 54.743 54.000 0.117 0.000 0.992 222 D CB 0.386 41.192 40.800 0.011 0.000 1.071 222 D HN 0.676 nan 8.370 nan 0.000 0.514 223 L N 2.182 123.598 121.223 0.322 0.000 2.209 223 L HA -0.004 4.301 4.340 -0.058 0.000 0.207 223 L C 1.560 178.558 176.870 0.214 0.000 1.094 223 L CA 0.801 55.830 54.840 0.315 0.000 0.790 223 L CB 0.009 42.280 42.059 0.354 0.000 0.932 223 L HN 0.384 nan 8.230 nan 0.000 0.447 224 D N -1.315 119.206 120.400 0.202 0.000 2.398 224 D HA 0.084 4.689 4.640 -0.058 0.000 0.210 224 D C 1.242 177.583 176.300 0.068 0.000 1.094 224 D CA 0.477 54.518 54.000 0.069 0.000 0.839 224 D CB 0.261 41.034 40.800 -0.044 0.000 0.963 224 D HN 0.116 nan 8.370 nan 0.000 0.506 225 G N 2.186 111.049 108.800 0.106 0.000 2.198 225 G HA2 -0.277 3.648 3.960 -0.058 0.000 0.257 225 G HA3 -0.277 3.648 3.960 -0.058 0.000 0.257 225 G C 0.327 175.282 174.900 0.092 0.000 1.042 225 G CA 0.418 45.581 45.100 0.105 0.000 0.791 225 G HN 0.556 nan 8.290 nan 0.000 0.502 226 D N -0.703 119.749 120.400 0.085 0.000 2.342 226 D HA 0.364 4.969 4.640 -0.058 0.000 0.221 226 D C 1.739 178.081 176.300 0.069 0.000 1.101 226 D CA 0.330 54.373 54.000 0.073 0.000 0.837 226 D CB -0.450 40.392 40.800 0.070 0.000 0.938 226 D HN 1.489 nan 8.370 nan 0.000 0.508 227 G N 0.446 109.286 108.800 0.067 0.000 2.205 227 G HA2 -0.288 3.637 3.960 -0.058 0.000 0.261 227 G HA3 -0.288 3.637 3.960 -0.058 0.000 0.261 227 G C 0.141 175.068 174.900 0.045 0.000 0.980 227 G CA 0.322 45.451 45.100 0.049 0.000 0.632 227 G HN 0.475 nan 8.290 nan 0.000 0.533 228 K N 0.563 121.003 120.400 0.067 0.000 2.221 228 K HA 0.723 5.008 4.320 -0.058 0.000 0.258 228 K C 0.173 176.834 176.600 0.102 0.000 0.944 228 K CA -0.118 56.218 56.287 0.081 0.000 0.823 228 K CB 2.234 34.788 32.500 0.090 0.000 1.113 228 K HN 0.470 nan 8.250 nan 0.000 0.431 229 A N 3.117 126.005 122.820 0.113 0.000 2.401 229 A HA 0.167 4.452 4.320 -0.058 0.000 0.259 229 A C 0.118 177.806 177.584 0.173 0.000 1.103 229 A CA -0.493 51.627 52.037 0.139 0.000 0.789 229 A CB 0.267 19.358 19.000 0.150 0.000 1.035 229 A HN 0.720 nan 8.150 nan 0.000 0.491 230 E N 1.490 121.797 120.200 0.179 0.000 2.250 230 E HA 0.489 4.804 4.350 -0.058 0.000 0.265 230 E C -1.075 175.638 176.600 0.189 0.000 1.033 230 E CA -0.800 55.688 56.400 0.145 0.000 0.888 230 E CB 1.041 30.768 29.700 0.045 0.000 1.151 230 E HN 0.176 nan 8.360 nan 0.000 0.412 231 V N 0.623 120.652 119.914 0.191 0.000 2.334 231 V HA 0.535 4.620 4.120 -0.058 0.000 0.281 231 V C -0.226 176.016 176.094 0.246 0.000 1.016 231 V CA -0.721 61.740 62.300 0.269 0.000 0.832 231 V CB 0.830 32.837 31.823 0.308 0.000 0.999 231 V HN 0.799 nan 8.190 nan 0.000 0.439 232 A N 7.554 130.493 122.820 0.198 0.000 2.330 232 A HA 1.039 5.324 4.320 -0.058 0.000 0.327 232 A C -0.434 177.259 177.584 0.181 0.000 1.155 232 A CA -0.558 51.544 52.037 0.109 0.000 0.803 232 A CB 1.494 20.485 19.000 -0.015 0.000 1.208 232 A HN 1.064 nan 8.150 nan 0.000 0.477 233 M N 0.660 120.358 119.600 0.163 0.000 2.949 233 M HA 0.531 4.976 4.480 -0.058 0.000 0.270 233 M C -1.149 175.200 176.300 0.083 0.000 1.221 233 M CA -0.799 54.596 55.300 0.159 0.000 0.818 233 M CB 1.382 34.121 32.600 0.232 0.000 1.635 233 M HN 0.487 nan 8.290 nan 0.000 0.492 234 K N 1.980 122.364 120.400 -0.026 0.000 2.368 234 K HA 0.432 4.717 4.320 -0.058 0.000 0.282 234 K C -0.632 175.925 176.600 -0.072 0.000 1.035 234 K CA 0.394 56.576 56.287 -0.175 0.000 0.973 234 K CB 0.705 32.794 32.500 -0.685 0.000 0.957 234 K HN 0.791 nan 8.250 nan 0.000 0.474 235 T N 0.092 114.656 114.554 0.016 0.000 2.858 235 T HA 0.860 5.175 4.350 -0.058 0.000 0.285 235 T C -0.791 173.986 174.700 0.129 0.000 1.052 235 T CA -1.014 61.151 62.100 0.109 0.000 1.009 235 T CB 1.830 70.816 68.868 0.196 0.000 1.241 235 T HN 0.591 nan 8.240 nan 0.000 0.542 236 A N 0.031 122.974 122.820 0.205 0.000 2.583 236 A HA 0.690 4.975 4.320 -0.058 0.000 0.289 236 A C -1.239 176.548 177.584 0.338 0.000 1.151 236 A CA -0.915 51.207 52.037 0.142 0.000 0.695 236 A CB 0.738 19.754 19.000 0.027 0.000 1.290 236 A HN 0.825 nan 8.150 nan 0.000 0.419 237 D N 0.071 120.672 120.400 0.336 0.000 2.506 237 D HA 0.370 4.975 4.640 -0.058 0.000 0.234 237 D C 1.360 177.784 176.300 0.205 0.000 1.143 237 D CA 2.252 56.454 54.000 0.337 0.000 0.871 237 D CB 0.691 41.695 40.800 0.340 0.000 1.190 237 D HN 1.522 nan 8.370 nan 0.000 0.459 238 G N 1.800 110.691 108.800 0.152 0.000 2.199 238 G HA2 -0.296 3.629 3.960 -0.058 0.000 0.254 238 G HA3 -0.296 3.629 3.960 -0.058 0.000 0.254 238 G C 0.562 175.517 174.900 0.092 0.000 0.982 238 G CA 0.434 45.595 45.100 0.101 0.000 0.632 238 G HN 0.593 nan 8.290 nan 0.000 0.529 239 T N 1.711 116.335 114.554 0.118 0.000 2.831 239 T HA 0.337 4.652 4.350 -0.058 0.000 0.291 239 T C 0.378 175.131 174.700 0.089 0.000 0.981 239 T CA 0.754 62.921 62.100 0.112 0.000 1.174 239 T CB 1.124 70.093 68.868 0.168 0.000 0.929 239 T HN 0.415 nan 8.240 nan 0.000 0.532 240 K N 3.823 124.257 120.400 0.056 0.000 2.263 240 K HA 0.170 4.455 4.320 -0.058 0.000 0.272 240 K C 0.162 176.769 176.600 0.013 0.000 1.033 240 K CA -0.862 55.446 56.287 0.034 0.000 0.884 240 K CB 0.678 33.188 32.500 0.016 0.000 1.107 240 K HN 0.713 nan 8.250 nan 0.000 0.460 241 D N 2.898 123.320 120.400 0.036 0.000 2.447 241 D HA 0.050 4.655 4.640 -0.058 0.000 0.265 241 D C 1.141 177.386 176.300 -0.091 0.000 1.250 241 D CA -0.298 53.696 54.000 -0.010 0.000 1.046 241 D CB 0.255 41.164 40.800 0.182 0.000 1.095 241 D HN 0.536 nan 8.370 nan 0.000 0.555 242 G N -1.552 107.126 108.800 -0.204 0.000 2.479 242 G HA2 -0.222 3.703 3.960 -0.058 0.000 0.220 242 G HA3 -0.222 3.703 3.960 -0.058 0.000 0.220 242 G C 1.335 176.218 174.900 -0.029 0.000 1.115 242 G CA 1.496 46.523 45.100 -0.121 0.000 0.757 242 G HN 0.717 nan 8.290 nan 0.000 0.560 243 T N -3.396 111.134 114.554 -0.039 0.000 3.107 243 T HA 0.402 4.717 4.350 -0.058 0.000 0.249 243 T C 1.753 176.450 174.700 -0.005 0.000 1.096 243 T CA 0.884 62.975 62.100 -0.014 0.000 1.012 243 T CB 0.269 69.126 68.868 -0.018 0.000 0.977 243 T HN 1.289 nan 8.240 nan 0.000 0.527 244 G N 1.389 110.185 108.800 -0.006 0.000 2.141 244 G HA2 -0.238 3.687 3.960 -0.058 0.000 0.231 244 G HA3 -0.238 3.687 3.960 -0.058 0.000 0.231 244 G C -0.137 174.764 174.900 0.001 0.000 0.984 244 G CA 0.122 45.221 45.100 -0.001 0.000 0.660 244 G HN 0.854 nan 8.290 nan 0.000 0.525 245 K N 0.613 121.014 120.400 0.001 0.000 2.205 245 K HA 0.603 4.888 4.320 -0.058 0.000 0.279 245 K C 0.254 176.861 176.600 0.012 0.000 1.027 245 K CA -0.634 55.654 56.287 0.002 0.000 0.932 245 K CB 1.156 33.653 32.500 -0.006 0.000 1.032 245 K HN 0.016 nan 8.250 nan 0.000 0.466 246 V N 5.684 125.604 119.914 0.010 0.000 2.465 246 V HA 0.216 4.301 4.120 -0.058 0.000 0.279 246 V C 0.188 176.284 176.094 0.005 0.000 1.045 246 V CA -0.798 61.515 62.300 0.021 0.000 0.938 246 V CB 1.059 32.898 31.823 0.027 0.000 0.986 246 V HN 0.685 nan 8.190 nan 0.000 0.467 247 I N 5.254 125.830 120.570 0.010 0.000 2.471 247 I HA 0.508 4.642 4.170 -0.058 0.000 0.286 247 I C 1.207 177.309 176.117 -0.024 0.000 1.079 247 I CA 1.719 62.986 61.300 -0.055 0.000 1.398 247 I CB 0.380 38.340 38.000 -0.065 0.000 1.403 247 I HN 0.956 nan 8.210 nan 0.000 0.530 248 G N 5.678 114.424 108.800 -0.091 0.000 2.556 248 G HA2 -0.370 3.555 3.960 -0.058 0.000 0.283 248 G HA3 -0.370 3.555 3.960 -0.058 0.000 0.283 248 G C 0.203 175.144 174.900 0.069 0.000 1.177 248 G CA 0.225 45.329 45.100 0.007 0.000 0.978 248 G HN 0.784 nan 8.290 nan 0.000 0.554 249 N N 1.387 120.168 118.700 0.136 0.000 2.500 249 N HA 0.507 5.212 4.740 -0.058 0.000 0.236 249 N C 1.415 176.975 175.510 0.084 0.000 1.022 249 N CA 0.599 53.712 53.050 0.105 0.000 0.935 249 N CB 0.711 39.278 38.487 0.133 0.000 1.147 249 N HN 0.975 nan 8.380 nan 0.000 0.512 250 A N 3.621 126.474 122.820 0.054 0.000 2.084 250 A HA -0.205 4.080 4.320 -0.058 0.000 0.221 250 A C 1.394 178.997 177.584 0.032 0.000 1.161 250 A CA 1.493 53.556 52.037 0.042 0.000 0.653 250 A CB -0.326 18.690 19.000 0.027 0.000 0.802 250 A HN 0.860 nan 8.150 nan 0.000 0.457 251 N N -1.031 117.682 118.700 0.022 0.000 2.294 251 N HA 0.334 5.039 4.740 -0.058 0.000 0.186 251 N C 0.515 176.003 175.510 -0.037 0.000 1.107 251 N CA 0.256 53.304 53.050 -0.003 0.000 0.884 251 N CB 0.124 38.606 38.487 -0.008 0.000 1.030 251 N HN 0.392 nan 8.380 nan 0.000 0.482 252 A N 1.222 124.019 122.820 -0.038 0.000 2.567 252 A HA 0.019 4.304 4.320 -0.058 0.000 0.240 252 A C -0.424 177.030 177.584 -0.216 0.000 1.053 252 A CA 0.684 52.618 52.037 -0.172 0.000 0.755 252 A CB 0.090 19.061 19.000 -0.049 0.000 0.978 252 A HN 0.123 nan 8.150 nan 0.000 0.507 253 D N 1.933 122.103 120.400 -0.383 0.000 2.440 253 D HA 0.393 4.998 4.640 -0.058 0.000 0.252 253 D C -0.829 175.261 176.300 -0.350 0.000 1.180 253 D CA -0.222 53.641 54.000 -0.228 0.000 0.894 253 D CB 0.387 41.124 40.800 -0.105 0.000 1.111 253 D HN 0.421 nan 8.370 nan 0.000 0.544 254 Y N 1.577 121.895 120.300 0.031 0.000 2.524 254 Y HA 0.272 4.789 4.550 -0.056 0.000 0.266 254 Y C 0.884 176.793 175.900 0.014 0.000 1.180 254 Y CA -0.338 57.773 58.100 0.018 0.000 1.244 254 Y CB 0.223 38.683 38.460 -0.000 0.000 1.125 254 Y HN 0.033 nan 8.280 nan 0.000 0.524 255 R N 2.668 123.240 120.500 0.120 0.000 2.404 255 R HA 0.032 4.337 4.340 -0.058 0.000 0.315 255 R C 0.277 176.611 176.300 0.057 0.000 1.032 255 R CA -0.297 55.850 56.100 0.079 0.000 0.992 255 R CB 0.035 30.433 30.300 0.164 0.000 0.959 255 R HN 0.340 nan 8.270 nan 0.000 0.428 256 N N 1.773 120.470 118.700 -0.004 0.000 2.327 256 N HA -0.087 4.618 4.740 -0.058 0.000 0.257 256 N C 0.542 176.008 175.510 -0.073 0.000 1.281 256 N CA -0.313 52.733 53.050 -0.006 0.000 0.942 256 N CB 0.421 38.908 38.487 0.001 0.000 1.199 256 N HN 0.571 nan 8.380 nan 0.000 0.532 257 E N -1.323 118.870 120.200 -0.011 0.000 2.333 257 E HA -0.244 4.071 4.350 -0.058 0.000 0.198 257 E C 0.608 177.137 176.600 -0.117 0.000 1.007 257 E CA 1.029 57.440 56.400 0.018 0.000 0.845 257 E CB -0.561 29.178 29.700 0.065 0.000 0.766 257 E HN 0.729 nan 8.360 nan 0.000 0.507 258 Q N 0.421 120.120 119.800 -0.169 0.000 2.365 258 Q HA 0.179 4.484 4.340 -0.058 0.000 0.203 258 Q C 1.035 176.797 176.000 -0.396 0.000 0.929 258 Q CA 0.301 55.991 55.803 -0.188 0.000 0.948 258 Q CB 0.530 29.230 28.738 -0.063 0.000 1.043 258 Q HN 0.432 nan 8.270 nan 0.000 0.505 259 G N 1.629 109.955 108.800 -0.791 0.000 2.153 259 G HA2 -0.329 3.596 3.960 -0.058 0.000 0.252 259 G HA3 -0.329 3.596 3.960 -0.058 0.000 0.252 259 G C -0.017 174.646 174.900 -0.396 0.000 0.994 259 G CA 0.110 44.603 45.100 -1.011 0.000 0.698 259 G HN 0.272 nan 8.290 nan 0.000 0.521 260 R N -1.045 119.310 120.500 -0.242 0.000 2.532 260 R HA 0.578 4.883 4.340 -0.058 0.000 0.272 260 R C -0.107 176.149 176.300 -0.073 0.000 1.032 260 R CA -0.627 55.402 56.100 -0.119 0.000 1.089 260 R CB 1.635 31.913 30.300 -0.037 0.000 1.098 260 R HN 0.071 nan 8.270 nan 0.000 0.526 261 V N 4.363 124.256 119.914 -0.035 0.000 2.257 261 V HA 0.152 4.237 4.120 -0.058 0.000 0.269 261 V C 0.624 176.730 176.094 0.020 0.000 1.040 261 V CA -0.130 62.178 62.300 0.013 0.000 0.813 261 V CB 0.802 32.632 31.823 0.011 0.000 1.065 261 V HN 0.701 nan 8.190 nan 0.000 0.457 262 L N 2.365 123.603 121.223 0.025 0.000 2.609 262 L HA 0.230 4.535 4.340 -0.058 0.000 0.230 262 L C 1.232 178.103 176.870 0.002 0.000 1.087 262 L CA 0.307 55.155 54.840 0.014 0.000 0.874 262 L CB 0.477 42.546 42.059 0.017 0.000 1.114 262 L HN 0.736 nan 8.230 nan 0.000 0.488 263 S N -0.862 114.839 115.700 0.003 0.000 2.801 263 S HA 0.858 5.293 4.470 -0.058 0.000 0.312 263 S C 0.187 174.598 174.600 -0.315 0.000 1.112 263 S CA -0.129 58.034 58.200 -0.062 0.000 0.943 263 S CB 1.950 65.174 63.200 0.040 0.000 1.269 263 S HN 0.274 nan 8.310 nan 0.000 0.558 264 G N 0.526 108.984 108.800 -0.570 0.000 2.730 264 G HA2 0.069 3.994 3.960 -0.058 0.000 0.686 264 G HA3 0.069 3.994 3.960 -0.058 0.000 0.686 264 G C -3.115 171.393 174.900 -0.653 0.000 1.343 264 G CA -0.526 43.820 45.100 -1.257 0.000 0.826 264 G HN 0.767 nan 8.290 nan 0.000 0.582 265 P HA 0.398 nan 4.420 nan 0.000 0.272 265 P C -0.413 176.513 177.300 -0.624 0.000 1.240 265 P CA 0.149 62.972 63.100 -0.460 0.000 0.791 265 P CB 0.808 32.279 31.700 -0.381 0.000 0.978 266 E N 0.106 119.966 120.200 -0.566 0.000 2.275 266 E HA 0.380 4.695 4.350 -0.058 0.000 0.270 266 E C -1.086 175.319 176.600 -0.324 0.000 0.882 266 E CA -0.439 55.701 56.400 -0.432 0.000 0.758 266 E CB 1.344 30.969 29.700 -0.125 0.000 1.195 266 E HN 0.371 nan 8.360 nan 0.000 0.419 267 Y N 0.743 121.067 120.300 0.039 0.000 2.587 267 Y HA 0.523 5.038 4.550 -0.057 0.000 0.337 267 Y C -0.414 175.536 175.900 0.082 0.000 1.065 267 Y CA -1.306 56.825 58.100 0.051 0.000 1.126 267 Y CB 0.999 39.451 38.460 -0.014 0.000 1.279 267 Y HN 0.339 nan 8.280 nan 0.000 0.489 268 L N 1.619 122.976 121.223 0.224 0.000 2.319 268 L HA 0.641 4.946 4.340 -0.058 0.000 0.281 268 L C -0.774 176.034 176.870 -0.103 0.000 1.005 268 L CA -0.367 54.513 54.840 0.067 0.000 0.828 268 L CB 1.117 43.129 42.059 -0.079 0.000 1.227 268 L HN 0.660 nan 8.230 nan 0.000 0.415 269 T N 4.659 119.105 114.554 -0.181 0.000 2.779 269 T HA 0.527 4.842 4.350 -0.058 0.000 0.280 269 T C -0.399 173.988 174.700 -0.521 0.000 0.987 269 T CA -0.388 61.427 62.100 -0.474 0.000 0.966 269 T CB 1.468 69.847 68.868 -0.815 0.000 0.933 269 T HN 0.342 nan 8.240 nan 0.000 0.442 270 V N 4.798 124.362 119.914 -0.583 0.000 2.432 270 V HA 0.396 4.481 4.120 -0.058 0.000 0.271 270 V C -0.431 175.284 176.094 -0.632 0.000 1.046 270 V CA -0.459 61.485 62.300 -0.594 0.000 0.945 270 V CB -0.181 31.038 31.823 -1.006 0.000 0.992 270 V HN 0.717 nan 8.190 nan 0.000 0.471 271 F N 2.295 122.076 119.950 -0.282 0.000 2.425 271 F HA 0.431 4.922 4.527 -0.059 0.000 0.331 271 F C 0.554 176.207 175.800 -0.245 0.000 1.085 271 F CA -0.579 57.248 58.000 -0.288 0.000 1.028 271 F CB 1.370 40.153 39.000 -0.363 0.000 1.177 271 F HN 0.422 nan 8.300 nan 0.000 0.487 272 Q N 1.363 121.141 119.800 -0.036 0.000 2.271 272 Q HA 0.181 4.486 4.340 -0.058 0.000 0.273 272 Q C 1.192 177.167 176.000 -0.042 0.000 1.051 272 Q CA 0.317 56.105 55.803 -0.025 0.000 0.901 272 Q CB 1.261 29.982 28.738 -0.029 0.000 1.174 272 Q HN 0.969 nan 8.270 nan 0.000 0.385 273 G N 2.276 111.132 108.800 0.094 0.000 2.440 273 G HA2 -0.316 3.609 3.960 -0.058 0.000 0.218 273 G HA3 -0.316 3.609 3.960 -0.058 0.000 0.218 273 G C 1.326 176.461 174.900 0.392 0.000 1.154 273 G CA 0.925 46.175 45.100 0.252 0.000 0.767 273 G HN 0.756 nan 8.290 nan 0.000 0.552 274 S N -0.119 115.722 115.700 0.235 0.000 2.453 274 S HA -0.044 4.391 4.470 -0.058 0.000 0.231 274 S C 1.945 176.719 174.600 0.290 0.000 1.005 274 S CA 1.900 60.252 58.200 0.254 0.000 0.949 274 S CB -0.264 63.023 63.200 0.145 0.000 0.774 274 S HN 0.558 nan 8.310 nan 0.000 0.510 275 T N -4.398 110.202 114.554 0.076 0.000 2.969 275 T HA 0.545 4.860 4.350 -0.058 0.000 0.258 275 T C 1.494 175.870 174.700 -0.540 0.000 0.962 275 T CA 0.441 62.528 62.100 -0.022 0.000 0.903 275 T CB 0.033 68.882 68.868 -0.032 0.000 1.177 275 T HN 1.101 nan 8.240 nan 0.000 0.511 276 G N 2.125 110.157 108.800 -1.279 0.000 2.153 276 G HA2 -0.301 3.624 3.960 -0.058 0.000 0.252 276 G HA3 -0.301 3.624 3.960 -0.058 0.000 0.252 276 G C -0.042 174.499 174.900 -0.598 0.000 0.994 276 G CA 0.425 44.479 45.100 -1.744 0.000 0.698 276 G HN 0.790 nan 8.290 nan 0.000 0.521 277 K N 0.993 121.215 120.400 -0.297 0.000 2.368 277 K HA 0.232 4.517 4.320 -0.058 0.000 0.282 277 K C 0.811 177.422 176.600 0.018 0.000 1.035 277 K CA -0.327 55.906 56.287 -0.090 0.000 0.973 277 K CB 0.324 32.780 32.500 -0.074 0.000 0.957 277 K HN 0.431 nan 8.250 nan 0.000 0.474 278 E N 4.674 124.894 120.200 0.033 0.000 2.480 278 E HA -0.095 4.220 4.350 -0.058 0.000 0.258 278 E C 0.088 176.569 176.600 -0.199 0.000 0.984 278 E CA 0.047 56.320 56.400 -0.211 0.000 0.930 278 E CB 0.547 30.113 29.700 -0.223 0.000 0.936 278 E HN 0.597 nan 8.360 nan 0.000 0.466 279 L N 3.872 124.929 121.223 -0.277 0.000 2.296 279 L HA 0.181 4.486 4.340 -0.058 0.000 0.193 279 L C 0.144 176.924 176.870 -0.150 0.000 1.123 279 L CA 0.264 55.009 54.840 -0.158 0.000 0.805 279 L CB 0.362 42.330 42.059 -0.152 0.000 1.004 279 L HN 0.362 nan 8.230 nan 0.000 0.478 280 V N -0.764 118.998 119.914 -0.254 0.000 2.789 280 V HA 0.407 4.491 4.120 -0.058 0.000 0.311 280 V C -0.853 175.070 176.094 -0.284 0.000 1.073 280 V CA -0.525 61.670 62.300 -0.176 0.000 0.921 280 V CB 1.957 33.779 31.823 -0.002 0.000 1.009 280 V HN 0.132 nan 8.190 nan 0.000 0.426 281 T N 3.594 118.012 114.554 -0.227 0.000 2.890 281 T HA 0.746 5.061 4.350 -0.058 0.000 0.295 281 T C -0.093 174.523 174.700 -0.139 0.000 0.993 281 T CA -0.158 61.798 62.100 -0.240 0.000 0.979 281 T CB 1.517 70.182 68.868 -0.337 0.000 0.967 281 T HN 0.981 nan 8.240 nan 0.000 0.441 282 A N 3.565 126.344 122.820 -0.068 0.000 2.282 282 A HA 0.794 5.079 4.320 -0.058 0.000 0.324 282 A C 0.063 177.726 177.584 0.132 0.000 1.119 282 A CA -0.933 51.115 52.037 0.018 0.000 0.880 282 A CB 0.506 19.522 19.000 0.027 0.000 1.294 282 A HN 0.749 nan 8.150 nan 0.000 0.493 283 N N -0.233 118.570 118.700 0.172 0.000 2.492 283 N HA 0.306 5.011 4.740 -0.058 0.000 0.262 283 N C -0.622 174.994 175.510 0.177 0.000 1.202 283 N CA 0.288 53.475 53.050 0.227 0.000 0.926 283 N CB 0.203 38.786 38.487 0.161 0.000 1.078 283 N HN 0.518 nan 8.380 nan 0.000 0.454 284 F N 1.695 121.678 119.950 0.055 0.000 2.538 284 F HA 0.105 4.595 4.527 -0.062 0.000 0.371 284 F C 0.461 176.327 175.800 0.111 0.000 1.087 284 F CA 0.264 58.288 58.000 0.041 0.000 1.250 284 F CB 0.379 39.369 39.000 -0.017 0.000 1.110 284 F HN 0.441 nan 8.300 nan 0.000 0.570 285 E N 6.598 126.369 120.200 -0.715 0.000 2.293 285 E HA 0.354 4.669 4.350 -0.058 0.000 0.270 285 E C -2.595 173.490 176.600 -0.858 0.000 0.879 285 E CA -2.559 53.546 56.400 -0.491 0.000 0.756 285 E CB 2.039 31.667 29.700 -0.120 0.000 1.208 285 E HN 0.303 nan 8.360 nan 0.000 0.428 286 P HA 0.043 nan 4.420 nan 0.000 0.271 286 P C -1.050 176.394 177.300 0.240 0.000 1.220 286 P CA 0.007 63.145 63.100 0.064 0.000 0.768 286 P CB 0.725 32.586 31.700 0.269 0.000 0.848 287 A N 3.931 126.884 122.820 0.221 0.000 2.466 287 A HA 0.038 4.323 4.320 -0.058 0.000 0.238 287 A C 1.815 179.625 177.584 0.376 0.000 1.074 287 A CA -0.051 52.151 52.037 0.274 0.000 0.774 287 A CB -0.087 19.014 19.000 0.169 0.000 1.015 287 A HN 0.630 nan 8.150 nan 0.000 0.498 288 R N 1.082 121.761 120.500 0.298 0.000 2.070 288 R HA 0.046 4.351 4.340 -0.058 0.000 0.233 288 R C 1.416 177.982 176.300 0.444 0.000 1.137 288 R CA 1.788 58.064 56.100 0.294 0.000 0.945 288 R CB -0.684 29.701 30.300 0.141 0.000 0.845 288 R HN 1.642 nan 8.270 nan 0.000 0.430 289 G N 0.478 109.431 108.800 0.254 0.000 2.547 289 G HA2 -0.317 3.608 3.960 -0.058 0.000 0.271 289 G HA3 -0.317 3.608 3.960 -0.058 0.000 0.271 289 G C -0.873 174.121 174.900 0.158 0.000 1.209 289 G CA 0.094 45.297 45.100 0.172 0.000 0.959 289 G HN 0.538 nan 8.290 nan 0.000 0.563 290 N N 0.762 119.529 118.700 0.112 0.000 2.472 290 N HA 0.302 5.007 4.740 -0.058 0.000 0.277 290 N C 1.673 177.297 175.510 0.190 0.000 1.081 290 N CA 0.129 53.239 53.050 0.100 0.000 0.973 290 N CB 1.907 40.416 38.487 0.038 0.000 1.105 290 N HN 0.408 nan 8.380 nan 0.000 0.470 291 V N 2.180 122.194 119.914 0.167 0.000 2.313 291 V HA -0.334 3.751 4.120 -0.058 0.000 0.253 291 V C 2.212 178.431 176.094 0.208 0.000 1.070 291 V CA 2.418 64.828 62.300 0.184 0.000 1.057 291 V CB -0.811 31.042 31.823 0.050 0.000 0.653 291 V HN 0.753 nan 8.190 nan 0.000 0.450 292 S N -0.208 115.550 115.700 0.096 0.000 2.400 292 S HA -0.245 4.190 4.470 -0.058 0.000 0.232 292 S C 1.557 176.154 174.600 -0.005 0.000 1.025 292 S CA 1.445 59.670 58.200 0.042 0.000 0.993 292 S CB -0.597 62.614 63.200 0.017 0.000 0.808 292 S HN 0.625 nan 8.310 nan 0.000 0.478 293 D N 0.992 121.344 120.400 -0.081 0.000 2.228 293 D HA -0.120 4.485 4.640 -0.058 0.000 0.203 293 D C 0.792 176.859 176.300 -0.389 0.000 0.988 293 D CA 0.961 54.774 54.000 -0.313 0.000 0.864 293 D CB -0.332 40.133 40.800 -0.557 0.000 0.928 293 D HN 0.715 nan 8.370 nan 0.000 0.469 294 W N -0.007 121.249 121.300 -0.072 0.000 3.290 294 W HA 0.369 5.023 4.660 -0.010 0.000 0.287 294 W C 1.408 177.873 176.519 -0.090 0.000 1.288 294 W CA 0.351 57.641 57.345 -0.092 0.000 1.725 294 W CB 0.397 29.774 29.460 -0.138 0.000 1.103 294 W HN 0.038 nan 8.180 nan 0.000 0.670 295 G N 1.384 110.224 108.800 0.066 0.000 2.148 295 G HA2 -0.188 3.737 3.960 -0.058 0.000 0.203 295 G HA3 -0.188 3.737 3.960 -0.058 0.000 0.203 295 G C -0.579 174.322 174.900 0.002 0.000 0.993 295 G CA -0.150 44.963 45.100 0.021 0.000 0.661 295 G HN 0.362 nan 8.290 nan 0.000 0.518 296 D N -2.357 118.038 120.400 -0.008 0.000 2.671 296 D HA 0.646 5.251 4.640 -0.058 0.000 0.273 296 D C 0.500 176.778 176.300 -0.037 0.000 1.264 296 D CA 0.098 54.084 54.000 -0.023 0.000 0.788 296 D CB 0.376 41.124 40.800 -0.087 0.000 1.324 296 D HN 0.005 nan 8.370 nan 0.000 0.424 297 S N -1.293 114.425 115.700 0.029 0.000 2.520 297 S HA 0.054 4.489 4.470 -0.058 0.000 0.219 297 S C 0.910 175.541 174.600 0.052 0.000 1.028 297 S CA -0.030 58.197 58.200 0.045 0.000 0.921 297 S CB -0.304 62.943 63.200 0.078 0.000 0.844 297 S HN 0.612 nan 8.310 nan 0.000 0.495 298 Y N 0.487 120.788 120.300 0.002 0.000 2.482 298 Y HA 0.555 5.071 4.550 -0.056 0.000 0.270 298 Y C 1.121 177.021 175.900 -0.001 0.000 1.152 298 Y CA 0.232 58.331 58.100 -0.002 0.000 1.292 298 Y CB -0.316 38.139 38.460 -0.009 0.000 1.070 298 Y HN 0.111 nan 8.280 nan 0.000 0.528 299 G N 1.100 109.591 108.800 -0.515 0.000 2.181 299 G HA2 -0.295 3.630 3.960 -0.058 0.000 0.152 299 G HA3 -0.295 3.630 3.960 -0.058 0.000 0.152 299 G C 0.321 174.981 174.900 -0.401 0.000 1.026 299 G CA 0.203 45.110 45.100 -0.321 0.000 0.699 299 G HN 0.454 nan 8.290 nan 0.000 0.497 300 N N 0.427 118.704 118.700 -0.706 0.000 2.335 300 N HA 0.070 4.775 4.740 -0.058 0.000 0.197 300 N C 2.195 177.475 175.510 -0.382 0.000 1.045 300 N CA 1.045 53.812 53.050 -0.472 0.000 0.928 300 N CB -0.137 38.052 38.487 -0.496 0.000 1.118 300 N HN 0.401 nan 8.380 nan 0.000 0.471 301 R N 0.325 120.623 120.500 -0.338 0.000 2.159 301 R HA -0.059 4.246 4.340 -0.058 0.000 0.237 301 R C 2.066 178.116 176.300 -0.417 0.000 1.131 301 R CA 0.887 56.841 56.100 -0.243 0.000 0.982 301 R CB -0.494 29.773 30.300 -0.054 0.000 0.868 301 R HN 0.184 nan 8.270 nan 0.000 0.453 302 V N 1.172 120.801 119.914 -0.475 0.000 2.490 302 V HA -0.176 3.908 4.120 -0.058 0.000 0.250 302 V C 0.284 175.732 176.094 -1.077 0.000 1.061 302 V CA 1.918 63.662 62.300 -0.927 0.000 1.064 302 V CB -0.059 31.454 31.823 -0.516 0.000 0.670 302 V HN 0.225 nan 8.190 nan 0.000 0.461 303 D N 0.613 120.532 120.400 -0.802 0.000 2.722 303 D HA 0.213 4.818 4.640 -0.058 0.000 0.239 303 D C 0.099 175.724 176.300 -1.126 0.000 1.249 303 D CA -0.060 53.384 54.000 -0.926 0.000 0.830 303 D CB -0.093 40.520 40.800 -0.311 0.000 1.025 303 D HN 0.307 nan 8.370 nan 0.000 0.486 304 R N 1.049 120.836 120.500 -1.189 0.000 2.755 304 R HA 0.249 4.554 4.340 -0.058 0.000 0.268 304 R C -0.401 175.491 176.300 -0.681 0.000 1.295 304 R CA -0.462 55.092 56.100 -0.910 0.000 1.379 304 R CB -0.570 28.974 30.300 -1.260 0.000 1.170 304 R HN -0.011 nan 8.270 nan 0.000 0.584 305 F N 1.792 121.674 119.950 -0.113 0.000 2.379 305 F HA 0.483 4.979 4.527 -0.051 0.000 0.332 305 F C 0.816 176.704 175.800 0.146 0.000 1.096 305 F CA -0.510 57.503 58.000 0.021 0.000 1.105 305 F CB 0.949 39.934 39.000 -0.026 0.000 1.189 305 F HN 0.030 nan 8.300 nan 0.000 0.515 306 L N 1.713 123.163 121.223 0.379 0.000 2.376 306 L HA 0.921 5.226 4.340 -0.058 0.000 0.258 306 L C -0.807 176.224 176.870 0.269 0.000 1.013 306 L CA -1.115 53.888 54.840 0.272 0.000 0.822 306 L CB 2.265 44.462 42.059 0.231 0.000 1.388 306 L HN 0.747 nan 8.230 nan 0.000 0.413 307 A N 0.321 123.257 122.820 0.193 0.000 2.572 307 A HA 0.959 5.244 4.320 -0.058 0.000 0.295 307 A C -0.833 176.846 177.584 0.158 0.000 1.072 307 A CA -0.093 52.053 52.037 0.181 0.000 0.691 307 A CB 2.066 21.167 19.000 0.169 0.000 1.291 307 A HN 0.804 nan 8.150 nan 0.000 0.404 308 G N -0.123 108.765 108.800 0.147 0.000 2.684 308 G HA2 0.594 4.519 3.960 -0.058 0.000 0.290 308 G HA3 0.594 4.519 3.960 -0.058 0.000 0.290 308 G C -1.606 173.356 174.900 0.104 0.000 1.425 308 G CA -0.509 44.694 45.100 0.172 0.000 0.822 308 G HN 0.554 nan 8.290 nan 0.000 0.482 309 I N 0.855 121.477 120.570 0.087 0.000 2.406 309 I HA 0.684 4.819 4.170 -0.058 0.000 0.290 309 I C 0.093 176.239 176.117 0.047 0.000 0.999 309 I CA -0.990 60.267 61.300 -0.070 0.000 1.124 309 I CB 1.035 38.780 38.000 -0.426 0.000 1.289 309 I HN 0.702 nan 8.210 nan 0.000 0.441 310 A N 6.132 128.986 122.820 0.056 0.000 2.398 310 A HA 0.610 4.895 4.320 -0.058 0.000 0.301 310 A C -1.457 176.243 177.584 0.194 0.000 1.041 310 A CA -0.504 51.641 52.037 0.181 0.000 0.711 310 A CB 0.811 19.912 19.000 0.169 0.000 1.240 310 A HN 0.589 nan 8.150 nan 0.000 0.420 311 Y N 3.749 124.078 120.300 0.050 0.000 2.632 311 Y HA 0.162 4.676 4.550 -0.059 0.000 0.336 311 Y C 1.140 177.095 175.900 0.091 0.000 1.237 311 Y CA -0.191 57.948 58.100 0.065 0.000 1.595 311 Y CB 0.047 38.546 38.460 0.066 0.000 1.508 311 Y HN 0.666 nan 8.280 nan 0.000 0.480 312 L N 0.603 121.944 121.223 0.198 0.000 2.156 312 L HA -0.161 4.144 4.340 -0.058 0.000 0.208 312 L C 1.727 178.716 176.870 0.199 0.000 1.095 312 L CA 1.097 56.086 54.840 0.249 0.000 0.770 312 L CB -0.224 42.018 42.059 0.305 0.000 0.914 312 L HN 0.575 nan 8.230 nan 0.000 0.439 313 D N -0.535 119.949 120.400 0.140 0.000 2.317 313 D HA -0.017 4.588 4.640 -0.058 0.000 0.211 313 D C 1.516 177.869 176.300 0.088 0.000 0.966 313 D CA 0.890 54.950 54.000 0.101 0.000 0.876 313 D CB -0.014 40.835 40.800 0.082 0.000 0.927 313 D HN 0.235 nan 8.370 nan 0.000 0.519 314 G N -0.222 108.667 108.800 0.150 0.000 2.141 314 G HA2 -0.333 3.592 3.960 -0.058 0.000 0.231 314 G HA3 -0.333 3.592 3.960 -0.058 0.000 0.231 314 G C 0.618 175.661 174.900 0.239 0.000 0.984 314 G CA 0.492 45.687 45.100 0.159 0.000 0.660 314 G HN 0.538 nan 8.290 nan 0.000 0.525 315 Q N -1.515 118.478 119.800 0.321 0.000 2.486 315 Q HA 0.228 4.533 4.340 -0.058 0.000 0.204 315 Q C 0.804 177.023 176.000 0.366 0.000 0.736 315 Q CA -0.119 55.895 55.803 0.352 0.000 0.933 315 Q CB 0.879 29.762 28.738 0.243 0.000 1.308 315 Q HN 0.495 nan 8.270 nan 0.000 0.469 316 R N 1.560 122.101 120.500 0.069 0.000 2.803 316 R HA 0.508 4.813 4.340 -0.058 0.000 0.276 316 R C -2.662 173.210 176.300 -0.713 0.000 0.978 316 R CA -2.055 53.913 56.100 -0.221 0.000 0.939 316 R CB 1.856 32.141 30.300 -0.026 0.000 1.179 316 R HN 0.127 nan 8.270 nan 0.000 0.472 317 P HA 0.094 nan 4.420 nan 0.000 0.276 317 P C -0.866 176.253 177.300 -0.301 0.000 1.230 317 P CA -0.103 62.519 63.100 -0.795 0.000 0.776 317 P CB 1.299 32.737 31.700 -0.436 0.000 0.888 318 S N 2.111 117.683 115.700 -0.214 0.000 2.638 318 S HA 0.511 4.946 4.470 -0.058 0.000 0.298 318 S C -0.187 174.374 174.600 -0.065 0.000 1.111 318 S CA -0.650 57.495 58.200 -0.092 0.000 1.027 318 S CB 0.940 64.093 63.200 -0.078 0.000 1.064 318 S HN 0.433 nan 8.310 nan 0.000 0.525 319 L N 2.948 124.171 121.223 0.001 0.000 2.307 319 L HA 0.591 4.896 4.340 -0.058 0.000 0.282 319 L C -1.354 175.547 176.870 0.053 0.000 1.051 319 L CA -0.195 54.671 54.840 0.043 0.000 0.804 319 L CB 0.483 42.592 42.059 0.083 0.000 1.197 319 L HN 0.451 nan 8.230 nan 0.000 0.431 320 I N 6.255 126.857 120.570 0.053 0.000 2.389 320 I HA 0.417 4.552 4.170 -0.058 0.000 0.288 320 I C -0.609 175.582 176.117 0.123 0.000 0.999 320 I CA -0.551 60.767 61.300 0.029 0.000 1.129 320 I CB 1.610 39.625 38.000 0.026 0.000 1.288 320 I HN 0.594 nan 8.210 nan 0.000 0.444 321 M N 5.782 125.475 119.600 0.155 0.000 2.253 321 M HA 0.418 4.863 4.480 -0.058 0.000 0.314 321 M C -0.014 176.417 176.300 0.218 0.000 1.019 321 M CA -0.423 55.023 55.300 0.243 0.000 0.932 321 M CB 1.971 34.729 32.600 0.264 0.000 1.606 321 M HN 0.684 nan 8.290 nan 0.000 0.430 322 T N 0.953 115.693 114.554 0.311 0.000 2.893 322 T HA 0.816 5.131 4.350 -0.058 0.000 0.291 322 T C -0.722 174.178 174.700 0.333 0.000 1.028 322 T CA -0.921 61.343 62.100 0.273 0.000 0.995 322 T CB 2.815 71.856 68.868 0.289 0.000 1.051 322 T HN 0.773 nan 8.240 nan 0.000 0.470 323 R N 1.070 121.697 120.500 0.212 0.000 2.561 323 R HA 0.631 4.936 4.340 -0.058 0.000 0.297 323 R C 0.211 176.458 176.300 -0.088 0.000 0.969 323 R CA 0.486 56.532 56.100 -0.090 0.000 0.879 323 R CB 1.173 31.383 30.300 -0.152 0.000 1.178 323 R HN 1.503 nan 8.270 nan 0.000 0.445 324 G N 2.547 111.099 108.800 -0.413 0.000 2.757 324 G HA2 -0.293 3.632 3.960 -0.058 0.000 0.686 324 G HA3 -0.293 3.632 3.960 -0.058 0.000 0.686 324 G C -0.589 174.291 174.900 -0.034 0.000 1.452 324 G CA 0.292 45.245 45.100 -0.245 0.000 0.922 324 G HN 0.886 nan 8.290 nan 0.000 0.588 325 Y N -3.801 116.479 120.300 -0.032 0.000 2.633 325 Y HA 0.307 4.819 4.550 -0.063 0.000 0.298 325 Y C 1.911 177.707 175.900 -0.173 0.000 0.951 325 Y CA 0.147 58.206 58.100 -0.069 0.000 1.079 325 Y CB -0.456 37.835 38.460 -0.281 0.000 1.430 325 Y HN 0.454 nan 8.280 nan 0.000 0.590 326 Y N 1.649 121.926 120.300 -0.037 0.000 2.242 326 Y HA 0.266 4.775 4.550 -0.068 0.000 0.291 326 Y C 2.052 177.958 175.900 0.010 0.000 1.137 326 Y CA 1.508 59.574 58.100 -0.057 0.000 1.181 326 Y CB -0.211 38.151 38.460 -0.164 0.000 0.989 326 Y HN 0.390 nan 8.280 nan 0.000 0.527 327 A N -0.830 122.098 122.820 0.180 0.000 2.144 327 A HA 0.223 4.508 4.320 -0.058 0.000 0.191 327 A C -0.035 177.607 177.584 0.096 0.000 1.705 327 A CA -0.523 51.582 52.037 0.112 0.000 1.653 327 A CB -0.348 18.695 19.000 0.071 0.000 1.624 327 A HN -0.077 nan 8.150 nan 0.000 0.691 328 K N 1.313 121.737 120.400 0.040 0.000 2.511 328 K HA 0.239 4.524 4.320 -0.058 0.000 0.280 328 K C -1.167 175.533 176.600 0.167 0.000 1.008 328 K CA 0.944 57.203 56.287 -0.046 0.000 1.050 328 K CB -0.032 32.219 32.500 -0.416 0.000 0.889 328 K HN 0.465 nan 8.250 nan 0.000 0.484 329 T N 5.388 120.024 114.554 0.137 0.000 2.928 329 T HA 0.405 4.720 4.350 -0.058 0.000 0.296 329 T C -0.694 174.087 174.700 0.136 0.000 1.000 329 T CA -0.643 61.594 62.100 0.229 0.000 0.989 329 T CB 0.859 69.858 68.868 0.218 0.000 1.005 329 T HN 0.523 nan 8.240 nan 0.000 0.442 330 M N 3.712 123.437 119.600 0.208 0.000 2.326 330 M HA 0.556 5.001 4.480 -0.058 0.000 0.306 330 M C -1.605 174.715 176.300 0.033 0.000 1.054 330 M CA -0.830 54.544 55.300 0.123 0.000 0.922 330 M CB 2.114 34.868 32.600 0.257 0.000 1.632 330 M HN 0.297 nan 8.290 nan 0.000 0.436 331 L N 3.318 124.528 121.223 -0.021 0.000 2.343 331 L HA 0.684 4.989 4.340 -0.058 0.000 0.278 331 L C -0.800 176.087 176.870 0.028 0.000 0.996 331 L CA -0.517 54.318 54.840 -0.009 0.000 0.831 331 L CB 1.898 43.938 42.059 -0.032 0.000 1.232 331 L HN 0.478 nan 8.230 nan 0.000 0.413 332 V N 2.975 122.814 119.914 -0.125 0.000 2.555 332 V HA 0.929 5.014 4.120 -0.058 0.000 0.302 332 V C -0.361 175.341 176.094 -0.653 0.000 1.038 332 V CA -0.325 61.743 62.300 -0.387 0.000 0.887 332 V CB 1.811 33.412 31.823 -0.370 0.000 0.991 332 V HN 0.827 nan 8.190 nan 0.000 0.434 333 A N 5.987 128.113 122.820 -1.158 0.000 2.305 333 A HA 0.871 5.156 4.320 -0.058 0.000 0.322 333 A C -1.491 175.558 177.584 -0.890 0.000 1.187 333 A CA -0.397 50.990 52.037 -1.083 0.000 0.825 333 A CB 0.759 18.682 19.000 -1.796 0.000 1.164 333 A HN 0.906 nan 8.150 nan 0.000 0.498 334 Y N 0.473 120.572 120.300 -0.335 0.000 2.499 334 Y HA 0.401 4.917 4.550 -0.058 0.000 0.347 334 Y C 0.243 176.071 175.900 -0.120 0.000 0.987 334 Y CA -0.582 57.404 58.100 -0.190 0.000 1.044 334 Y CB 2.329 40.722 38.460 -0.113 0.000 1.245 334 Y HN 0.780 nan 8.280 nan 0.000 0.461 335 N N 1.504 120.261 118.700 0.095 0.000 2.362 335 N HA 0.395 5.100 4.740 -0.058 0.000 0.298 335 N C -1.888 173.727 175.510 0.174 0.000 1.048 335 N CA -0.651 52.449 53.050 0.083 0.000 0.858 335 N CB 1.443 39.938 38.487 0.012 0.000 1.218 335 N HN 0.403 nan 8.380 nan 0.000 0.488 336 F N 3.043 123.005 119.950 0.020 0.000 2.375 336 F HA 0.506 4.998 4.527 -0.059 0.000 0.361 336 F C -0.554 175.256 175.800 0.017 0.000 1.117 336 F CA -0.439 57.570 58.000 0.014 0.000 1.037 336 F CB 0.454 39.459 39.000 0.009 0.000 1.192 336 F HN 0.331 nan 8.300 nan 0.000 0.452 337 R N 4.376 124.535 120.500 -0.567 0.000 2.561 337 R HA 0.239 4.544 4.340 -0.058 0.000 0.266 337 R C -1.409 174.636 176.300 -0.425 0.000 1.091 337 R CA -0.894 54.963 56.100 -0.404 0.000 0.927 337 R CB 1.669 31.869 30.300 -0.165 0.000 1.240 337 R HN 0.632 nan 8.270 nan 0.000 0.449 338 D N 1.585 121.785 120.400 -0.332 0.000 2.697 338 D HA -0.179 4.426 4.640 -0.058 0.000 0.238 338 D C 0.768 176.904 176.300 -0.273 0.000 1.152 338 D CA 1.803 55.665 54.000 -0.230 0.000 0.666 338 D CB -1.074 39.643 40.800 -0.138 0.000 1.037 338 D HN 1.080 nan 8.370 nan 0.000 0.423 339 G N -0.613 107.928 108.800 -0.431 0.000 2.212 339 G HA2 -0.393 3.532 3.960 -0.058 0.000 0.267 339 G HA3 -0.393 3.532 3.960 -0.058 0.000 0.267 339 G C 0.274 175.061 174.900 -0.188 0.000 1.002 339 G CA 1.105 46.041 45.100 -0.273 0.000 0.729 339 G HN 0.504 nan 8.290 nan 0.000 0.517 340 K N -0.744 119.441 120.400 -0.359 0.000 2.376 340 K HA 0.674 4.959 4.320 -0.058 0.000 0.257 340 K C -0.340 176.267 176.600 0.011 0.000 0.939 340 K CA -0.910 55.319 56.287 -0.096 0.000 0.809 340 K CB 1.726 34.175 32.500 -0.084 0.000 1.121 340 K HN 0.122 nan 8.250 nan 0.000 0.425 341 L N 2.178 123.539 121.223 0.230 0.000 2.305 341 L HA 0.480 4.785 4.340 -0.058 0.000 0.281 341 L C -1.029 175.940 176.870 0.165 0.000 1.085 341 L CA 0.601 55.605 54.840 0.273 0.000 0.813 341 L CB 1.120 43.302 42.059 0.206 0.000 1.157 341 L HN 0.553 nan 8.230 nan 0.000 0.436 342 S N 4.252 120.058 115.700 0.176 0.000 2.571 342 S HA 0.413 4.848 4.470 -0.058 0.000 0.284 342 S C -0.891 173.743 174.600 0.056 0.000 1.128 342 S CA -0.849 57.408 58.200 0.095 0.000 0.970 342 S CB 1.510 64.726 63.200 0.027 0.000 1.039 342 S HN 0.574 nan 8.310 nan 0.000 0.485 343 K N 3.129 123.496 120.400 -0.056 0.000 2.339 343 K HA 0.348 4.633 4.320 -0.058 0.000 0.286 343 K C 0.347 176.777 176.600 -0.284 0.000 1.050 343 K CA -0.350 55.729 56.287 -0.347 0.000 0.956 343 K CB 0.277 32.595 32.500 -0.304 0.000 0.990 343 K HN 0.608 nan 8.250 nan 0.000 0.475 344 L N 4.280 125.247 121.223 -0.427 0.000 2.200 344 L HA 0.220 4.525 4.340 -0.058 0.000 0.200 344 L C 0.404 177.179 176.870 -0.158 0.000 1.072 344 L CA 0.287 54.944 54.840 -0.304 0.000 0.787 344 L CB -0.045 41.756 42.059 -0.431 0.000 0.957 344 L HN 0.756 nan 8.230 nan 0.000 0.459 345 W N -2.166 119.013 121.300 -0.201 0.000 3.057 345 W HA 0.396 5.017 4.660 -0.064 0.000 0.328 345 W C -1.532 174.862 176.519 -0.208 0.000 1.232 345 W CA -0.753 56.486 57.345 -0.177 0.000 1.187 345 W CB 0.667 30.038 29.460 -0.149 0.000 1.417 345 W HN -0.422 nan 8.180 nan 0.000 0.569 346 T N 2.556 117.284 114.554 0.291 0.000 2.861 346 T HA 0.490 4.804 4.350 -0.058 0.000 0.287 346 T C -1.097 173.732 174.700 0.216 0.000 1.003 346 T CA -0.570 61.652 62.100 0.203 0.000 0.977 346 T CB 2.167 71.052 68.868 0.029 0.000 0.996 346 T HN 0.397 nan 8.240 nan 0.000 0.448 347 L N 2.639 123.973 121.223 0.185 0.000 2.317 347 L HA 0.751 5.056 4.340 -0.058 0.000 0.281 347 L C -1.034 175.825 176.870 -0.019 0.000 1.024 347 L CA -0.264 54.562 54.840 -0.023 0.000 0.810 347 L CB 1.375 43.330 42.059 -0.173 0.000 1.240 347 L HN 0.543 nan 8.230 nan 0.000 0.427 348 D N 1.603 121.984 120.400 -0.031 0.000 2.620 348 D HA 0.229 4.834 4.640 -0.058 0.000 0.252 348 D C 0.655 176.949 176.300 -0.009 0.000 1.207 348 D CA 0.247 54.233 54.000 -0.023 0.000 0.884 348 D CB 2.074 42.854 40.800 -0.033 0.000 1.262 348 D HN 0.684 nan 8.370 nan 0.000 0.552 349 S N 1.767 117.470 115.700 0.004 0.000 2.383 349 S HA -0.183 4.252 4.470 -0.058 0.000 0.227 349 S C 1.781 176.375 174.600 -0.011 0.000 1.026 349 S CA 1.419 59.645 58.200 0.044 0.000 0.981 349 S CB -0.265 62.968 63.200 0.055 0.000 0.818 349 S HN 0.398 nan 8.310 nan 0.000 0.472 350 S N 0.841 116.501 115.700 -0.068 0.000 2.515 350 S HA 0.158 4.593 4.470 -0.058 0.000 0.231 350 S C 0.639 175.196 174.600 -0.070 0.000 0.987 350 S CA -0.071 58.072 58.200 -0.094 0.000 0.936 350 S CB -0.367 62.735 63.200 -0.163 0.000 0.766 350 S HN 0.201 nan 8.310 nan 0.000 0.528 351 K N 3.819 124.189 120.400 -0.049 0.000 2.298 351 K HA 0.214 4.499 4.320 -0.058 0.000 0.280 351 K C 0.409 176.995 176.600 -0.024 0.000 1.032 351 K CA 0.083 56.347 56.287 -0.037 0.000 0.958 351 K CB 1.209 33.690 32.500 -0.031 0.000 0.978 351 K HN 0.546 nan 8.250 nan 0.000 0.472 352 S N 0.744 116.427 115.700 -0.029 0.000 2.558 352 S HA 0.177 4.611 4.470 -0.058 0.000 0.293 352 S C 1.237 175.829 174.600 -0.014 0.000 1.292 352 S CA 0.505 58.689 58.200 -0.027 0.000 1.063 352 S CB 0.327 63.510 63.200 -0.028 0.000 0.831 352 S HN 0.883 nan 8.310 nan 0.000 0.499 353 G N 3.158 111.947 108.800 -0.018 0.000 2.284 353 G HA2 -0.270 3.655 3.960 -0.058 0.000 0.230 353 G HA3 -0.270 3.655 3.960 -0.058 0.000 0.230 353 G C 0.598 175.512 174.900 0.024 0.000 1.021 353 G CA 0.167 45.265 45.100 -0.004 0.000 0.619 353 G HN 0.697 nan 8.290 nan 0.000 0.510 354 N N 1.114 119.849 118.700 0.058 0.000 2.314 354 N HA 0.206 4.911 4.740 -0.058 0.000 0.200 354 N C 1.515 177.019 175.510 -0.011 0.000 1.135 354 N CA 0.810 53.976 53.050 0.194 0.000 0.835 354 N CB 0.234 38.856 38.487 0.225 0.000 0.989 354 N HN 0.529 nan 8.380 nan 0.000 0.478 355 E N 1.625 121.753 120.200 -0.120 0.000 2.114 355 E HA -0.149 4.166 4.350 -0.058 0.000 0.199 355 E C 1.924 178.385 176.600 -0.231 0.000 1.008 355 E CA 1.476 57.792 56.400 -0.141 0.000 0.810 355 E CB -0.244 29.382 29.700 -0.123 0.000 0.739 355 E HN 0.368 nan 8.360 nan 0.000 0.456 356 A N 0.108 122.638 122.820 -0.482 0.000 1.972 356 A HA -0.132 4.153 4.320 -0.058 0.000 0.219 356 A C 1.206 178.513 177.584 -0.462 0.000 1.169 356 A CA 0.977 52.681 52.037 -0.555 0.000 0.635 356 A CB -0.599 17.932 19.000 -0.781 0.000 0.810 356 A HN 0.251 nan 8.150 nan 0.000 0.446 357 F N 0.188 120.131 119.950 -0.013 0.000 2.697 357 F HA 0.517 5.005 4.527 -0.066 0.000 0.297 357 F C 0.972 176.788 175.800 0.026 0.000 1.203 357 F CA -0.278 57.717 58.000 -0.008 0.000 1.421 357 F CB -0.781 38.179 39.000 -0.065 0.000 1.033 357 F HN 0.203 nan 8.300 nan 0.000 0.512 358 A N -0.592 122.290 122.820 0.103 0.000 2.340 358 A HA 0.661 4.946 4.320 -0.058 0.000 0.331 358 A C 1.167 178.820 177.584 0.115 0.000 1.140 358 A CA -0.171 51.929 52.037 0.106 0.000 0.801 358 A CB 0.721 19.745 19.000 0.041 0.000 1.234 358 A HN 0.684 nan 8.150 nan 0.000 0.469 359 G N 0.474 109.363 108.800 0.148 0.000 2.198 359 G HA2 -0.223 3.702 3.960 -0.058 0.000 0.260 359 G HA3 -0.223 3.702 3.960 -0.058 0.000 0.260 359 G C 0.412 175.403 174.900 0.151 0.000 1.025 359 G CA 0.784 45.972 45.100 0.146 0.000 0.769 359 G HN 0.677 nan 8.290 nan 0.000 0.507 360 Q N -0.627 119.278 119.800 0.175 0.000 2.353 360 Q HA 0.215 4.520 4.340 -0.058 0.000 0.240 360 Q C 1.685 177.701 176.000 0.028 0.000 0.868 360 Q CA 0.633 56.522 55.803 0.142 0.000 0.944 360 Q CB 0.226 29.079 28.738 0.191 0.000 1.104 360 Q HN 0.704 nan 8.270 nan 0.000 0.531 361 G N 1.963 110.773 108.800 0.015 0.000 2.491 361 G HA2 0.172 4.097 3.960 -0.058 0.000 0.238 361 G HA3 0.172 4.097 3.960 -0.058 0.000 0.238 361 G C 0.023 174.514 174.900 -0.681 0.000 1.277 361 G CA -0.219 44.535 45.100 -0.576 0.000 0.851 361 G HN 0.037 nan 8.290 nan 0.000 0.573 362 N N -0.890 117.196 118.700 -1.023 0.000 2.448 362 N HA 0.247 4.952 4.740 -0.058 0.000 0.274 362 N C 0.783 175.423 175.510 -1.450 0.000 1.239 362 N CA -0.618 51.807 53.050 -1.042 0.000 0.982 362 N CB 0.447 38.469 38.487 -0.774 0.000 1.199 362 N HN 0.485 nan 8.380 nan 0.000 0.576 363 H N 0.116 118.692 119.070 -0.823 0.000 2.749 363 H HA 0.205 4.729 4.556 -0.054 0.000 0.306 363 H C -0.427 174.630 175.328 -0.451 0.000 1.091 363 H CA 0.116 55.759 56.048 -0.674 0.000 1.180 363 H CB -0.847 28.685 29.762 -0.384 0.000 1.349 363 H HN 0.428 nan 8.280 nan 0.000 0.570 364 N N 0.398 118.799 118.700 -0.499 0.000 3.185 364 N HA 0.255 4.960 4.740 -0.058 0.000 0.238 364 N C -1.331 173.809 175.510 -0.618 0.000 1.451 364 N CA -0.730 52.053 53.050 -0.444 0.000 0.888 364 N CB 1.940 40.209 38.487 -0.363 0.000 1.413 364 N HN -0.008 nan 8.380 nan 0.000 0.511 365 L N -2.955 117.841 121.223 -0.710 0.000 2.403 365 L HA 0.880 5.185 4.340 -0.058 0.000 0.253 365 L C -0.678 175.515 176.870 -1.128 0.000 1.045 365 L CA -0.744 53.668 54.840 -0.714 0.000 0.845 365 L CB 1.469 43.298 42.059 -0.382 0.000 1.447 365 L HN 0.618 nan 8.230 nan 0.000 0.411 366 S N 1.030 116.311 115.700 -0.699 0.000 2.542 366 S HA 0.883 5.318 4.470 -0.058 0.000 0.293 366 S C -0.958 173.564 174.600 -0.129 0.000 1.089 366 S CA -0.457 57.432 58.200 -0.517 0.000 0.961 366 S CB 1.758 64.816 63.200 -0.236 0.000 1.062 366 S HN 0.516 nan 8.310 nan 0.000 0.483 367 I N 2.034 122.709 120.570 0.174 0.000 2.439 367 I HA 0.778 4.913 4.170 -0.058 0.000 0.285 367 I C -0.077 176.162 176.117 0.204 0.000 1.021 367 I CA -0.471 60.950 61.300 0.200 0.000 1.091 367 I CB 0.623 38.800 38.000 0.294 0.000 1.242 367 I HN 0.806 nan 8.210 nan 0.000 0.439 368 A N 4.234 127.136 122.820 0.137 0.000 2.608 368 A HA 0.526 4.811 4.320 -0.058 0.000 0.292 368 A C -1.407 176.236 177.584 0.097 0.000 1.066 368 A CA -0.667 51.441 52.037 0.118 0.000 0.676 368 A CB 1.600 20.666 19.000 0.111 0.000 1.277 368 A HN 0.599 nan 8.150 nan 0.000 0.413 369 D N 1.184 121.635 120.400 0.086 0.000 2.393 369 D HA 0.331 4.936 4.640 -0.058 0.000 0.232 369 D C 1.048 177.391 176.300 0.072 0.000 1.192 369 D CA 0.544 54.589 54.000 0.074 0.000 0.882 369 D CB 0.892 41.727 40.800 0.058 0.000 1.038 369 D HN 0.811 nan 8.370 nan 0.000 0.499 370 V N 1.118 121.076 119.914 0.073 0.000 3.307 370 V HA 0.151 4.235 4.120 -0.058 0.000 0.253 370 V C 0.866 177.001 176.094 0.069 0.000 1.149 370 V CA 0.768 63.111 62.300 0.072 0.000 1.112 370 V CB -0.079 31.794 31.823 0.083 0.000 0.777 370 V HN 0.446 nan 8.190 nan 0.000 0.464 371 D N 0.503 120.944 120.400 0.069 0.000 2.368 371 D HA 0.285 4.890 4.640 -0.058 0.000 0.218 371 D C 1.635 177.964 176.300 0.049 0.000 1.112 371 D CA 0.279 54.316 54.000 0.062 0.000 0.834 371 D CB -0.014 40.828 40.800 0.070 0.000 0.953 371 D HN 0.740 nan 8.370 nan 0.000 0.505 372 G N 2.022 110.851 108.800 0.047 0.000 2.180 372 G HA2 -0.363 3.561 3.960 -0.058 0.000 0.263 372 G HA3 -0.363 3.561 3.960 -0.058 0.000 0.263 372 G C 0.639 175.554 174.900 0.025 0.000 0.989 372 G CA 0.713 45.837 45.100 0.039 0.000 0.692 372 G HN 0.571 nan 8.290 nan 0.000 0.526 373 D N -0.620 119.790 120.400 0.017 0.000 2.340 373 D HA 0.351 4.955 4.640 -0.058 0.000 0.220 373 D C 1.895 178.175 176.300 -0.033 0.000 1.039 373 D CA 0.750 54.744 54.000 -0.011 0.000 0.866 373 D CB -0.602 40.184 40.800 -0.023 0.000 0.913 373 D HN 1.473 nan 8.370 nan 0.000 0.523 374 G N 0.202 108.998 108.800 -0.007 0.000 2.234 374 G HA2 -0.299 3.626 3.960 -0.058 0.000 0.260 374 G HA3 -0.299 3.626 3.960 -0.058 0.000 0.260 374 G C 0.257 175.159 174.900 0.003 0.000 0.987 374 G CA 0.480 45.581 45.100 0.002 0.000 0.625 374 G HN 0.476 nan 8.290 nan 0.000 0.532 375 K N 1.270 121.640 120.400 -0.051 0.000 2.118 375 K HA 0.475 4.760 4.320 -0.058 0.000 0.264 375 K C -0.717 175.921 176.600 0.064 0.000 1.000 375 K CA -0.730 55.536 56.287 -0.035 0.000 0.929 375 K CB 1.101 33.415 32.500 -0.309 0.000 1.021 375 K HN 0.122 nan 8.250 nan 0.000 0.463 376 D N 2.021 122.508 120.400 0.145 0.000 2.256 376 D HA 0.163 4.768 4.640 -0.058 0.000 0.250 376 D C -0.028 176.378 176.300 0.177 0.000 1.093 376 D CA -0.087 54.009 54.000 0.159 0.000 0.882 376 D CB 1.169 42.087 40.800 0.195 0.000 1.185 376 D HN 0.293 nan 8.370 nan 0.000 0.437 377 E N 0.529 120.806 120.200 0.129 0.000 2.284 377 E HA 0.557 4.872 4.350 -0.058 0.000 0.255 377 E C -0.296 176.348 176.600 0.073 0.000 1.052 377 E CA -0.625 55.827 56.400 0.087 0.000 0.904 377 E CB 1.310 31.032 29.700 0.037 0.000 1.217 377 E HN 0.288 nan 8.360 nan 0.000 0.438 378 I N 1.808 122.392 120.570 0.023 0.000 2.420 378 I HA 0.234 4.369 4.170 -0.058 0.000 0.282 378 I C -0.689 175.417 176.117 -0.018 0.000 1.019 378 I CA -0.722 60.596 61.300 0.030 0.000 1.130 378 I CB 0.851 38.892 38.000 0.069 0.000 1.262 378 I HN 0.202 nan 8.210 nan 0.000 0.454 379 I N 6.425 126.974 120.570 -0.036 0.000 2.406 379 I HA -0.001 4.134 4.170 -0.058 0.000 0.293 379 I C -0.173 175.905 176.117 -0.066 0.000 1.101 379 I CA 0.283 61.541 61.300 -0.069 0.000 1.334 379 I CB -0.435 37.508 38.000 -0.095 0.000 1.421 379 I HN 0.489 nan 8.210 nan 0.000 0.513 380 F N 6.726 126.556 119.950 -0.199 0.000 2.434 380 F HA 0.527 5.016 4.527 -0.064 0.000 0.316 380 F C 1.081 176.769 175.800 -0.187 0.000 1.222 380 F CA 0.145 58.029 58.000 -0.192 0.000 1.207 380 F CB 0.086 39.004 39.000 -0.136 0.000 1.466 380 F HN 0.756 nan 8.300 nan 0.000 0.545 381 G N 1.619 110.186 108.800 -0.388 0.000 2.574 381 G HA2 -0.370 3.555 3.960 -0.058 0.000 0.301 381 G HA3 -0.370 3.555 3.960 -0.058 0.000 0.301 381 G C 1.113 175.923 174.900 -0.149 0.000 1.166 381 G CA 0.363 45.243 45.100 -0.367 0.000 0.971 381 G HN 0.407 nan 8.290 nan 0.000 0.542 382 S N 1.518 117.195 115.700 -0.038 0.000 2.593 382 S HA 0.351 4.785 4.470 -0.058 0.000 0.217 382 S C 0.960 175.671 174.600 0.185 0.000 0.966 382 S CA 1.417 59.688 58.200 0.117 0.000 0.914 382 S CB -0.396 62.911 63.200 0.179 0.000 0.776 382 S HN 0.749 nan 8.310 nan 0.000 0.523 383 M N -0.279 119.395 119.600 0.123 0.000 2.690 383 M HA 0.872 5.317 4.480 -0.058 0.000 0.302 383 M C -1.584 174.584 176.300 -0.220 0.000 1.234 383 M CA -1.049 54.275 55.300 0.040 0.000 0.853 383 M CB 1.974 34.711 32.600 0.229 0.000 1.748 383 M HN -0.113 nan 8.290 nan 0.000 0.469 384 A N 1.601 124.052 122.820 -0.615 0.000 2.374 384 A HA 0.729 5.014 4.320 -0.058 0.000 0.305 384 A C -1.197 176.084 177.584 -0.505 0.000 1.053 384 A CA -0.720 50.974 52.037 -0.571 0.000 0.726 384 A CB 1.712 20.205 19.000 -0.844 0.000 1.229 384 A HN 0.681 nan 8.150 nan 0.000 0.431 385 V N 2.366 122.063 119.914 -0.360 0.000 2.427 385 V HA 0.280 4.364 4.120 -0.058 0.000 0.286 385 V C 0.074 175.977 176.094 -0.319 0.000 1.034 385 V CA -0.535 61.512 62.300 -0.422 0.000 0.893 385 V CB 1.480 33.084 31.823 -0.365 0.000 0.982 385 V HN 0.979 nan 8.190 nan 0.000 0.452 386 D N 2.028 122.191 120.400 -0.395 0.000 2.360 386 D HA 0.065 4.670 4.640 -0.058 0.000 0.242 386 D C 1.632 177.742 176.300 -0.317 0.000 1.184 386 D CA -0.081 53.741 54.000 -0.298 0.000 0.930 386 D CB 0.638 41.227 40.800 -0.352 0.000 1.161 386 D HN 0.780 nan 8.370 nan 0.000 0.447 387 H N 0.890 119.894 119.070 -0.110 0.000 2.492 387 H HA -0.137 4.385 4.556 -0.056 0.000 0.296 387 H C 0.212 175.535 175.328 -0.007 0.000 1.095 387 H CA 1.487 57.544 56.048 0.015 0.000 1.281 387 H CB 0.045 29.839 29.762 0.053 0.000 1.374 387 H HN 0.406 nan 8.280 nan 0.000 0.545 388 D N -1.016 118.889 120.400 -0.825 0.000 2.369 388 D HA 0.150 4.755 4.640 -0.058 0.000 0.211 388 D C 1.546 176.986 176.300 -1.433 0.000 1.077 388 D CA 0.381 53.914 54.000 -0.778 0.000 0.842 388 D CB -0.111 40.290 40.800 -0.665 0.000 0.947 388 D HN 0.541 nan 8.370 nan 0.000 0.509 389 G N 0.324 108.044 108.800 -1.801 0.000 2.141 389 G HA2 -0.242 3.683 3.960 -0.058 0.000 0.231 389 G HA3 -0.242 3.683 3.960 -0.058 0.000 0.231 389 G C -0.018 174.230 174.900 -1.086 0.000 0.984 389 G CA -0.234 43.504 45.100 -2.270 0.000 0.660 389 G HN 0.256 nan 8.290 nan 0.000 0.525 390 K N 0.951 120.876 120.400 -0.791 0.000 2.218 390 K HA 0.538 4.823 4.320 -0.058 0.000 0.276 390 K C 0.917 177.138 176.600 -0.632 0.000 1.022 390 K CA 0.027 55.975 56.287 -0.564 0.000 0.946 390 K CB 1.086 33.348 32.500 -0.397 0.000 1.000 390 K HN 0.433 nan 8.250 nan 0.000 0.468 391 G N 2.582 110.899 108.800 -0.804 0.000 2.354 391 G HA2 0.147 4.072 3.960 -0.058 0.000 0.266 391 G HA3 0.147 4.072 3.960 -0.058 0.000 0.266 391 G C 0.808 175.346 174.900 -0.603 0.000 1.242 391 G CA -0.329 43.965 45.100 -1.343 0.000 0.923 391 G HN 0.542 nan 8.290 nan 0.000 0.476 392 M N 1.843 121.181 119.600 -0.437 0.000 2.191 392 M HA 0.184 4.629 4.480 -0.058 0.000 0.262 392 M C 0.296 176.675 176.300 0.131 0.000 1.083 392 M CA 1.131 56.347 55.300 -0.140 0.000 1.154 392 M CB 0.005 32.507 32.600 -0.163 0.000 1.344 392 M HN 0.732 nan 8.290 nan 0.000 0.431 393 Y N -3.292 117.112 120.300 0.173 0.000 2.624 393 Y HA 0.681 5.197 4.550 -0.057 0.000 0.334 393 Y C -1.109 174.980 175.900 0.315 0.000 1.155 393 Y CA -2.079 56.158 58.100 0.227 0.000 1.046 393 Y CB 0.967 39.484 38.460 0.094 0.000 1.316 393 Y HN -0.152 nan 8.280 nan 0.000 0.457 394 S N 0.311 116.273 115.700 0.436 0.000 2.561 394 S HA 0.363 4.798 4.470 -0.058 0.000 0.303 394 S C 0.603 175.353 174.600 0.250 0.000 1.110 394 S CA 0.026 58.410 58.200 0.307 0.000 1.034 394 S CB 1.124 64.367 63.200 0.071 0.000 1.010 394 S HN 1.215 nan 8.310 nan 0.000 0.482 395 T N 1.755 116.458 114.554 0.248 0.000 3.035 395 T HA 0.186 4.501 4.350 -0.058 0.000 0.268 395 T C 1.670 176.399 174.700 0.048 0.000 1.109 395 T CA 1.181 63.348 62.100 0.112 0.000 1.119 395 T CB -0.758 68.166 68.868 0.093 0.000 0.900 395 T HN 1.820 nan 8.240 nan 0.000 0.503 396 G N 1.320 110.151 108.800 0.051 0.000 2.189 396 G HA2 -0.287 3.637 3.960 -0.058 0.000 0.267 396 G HA3 -0.287 3.637 3.960 -0.058 0.000 0.267 396 G C 0.741 175.633 174.900 -0.013 0.000 0.975 396 G CA 0.539 45.643 45.100 0.006 0.000 0.644 396 G HN 0.593 nan 8.290 nan 0.000 0.537 397 L N 0.634 121.835 121.223 -0.037 0.000 2.552 397 L HA 0.374 4.679 4.340 -0.058 0.000 0.227 397 L C 2.013 178.877 176.870 -0.010 0.000 1.146 397 L CA 0.673 55.410 54.840 -0.171 0.000 0.858 397 L CB -0.751 40.996 42.059 -0.520 0.000 0.969 397 L HN 1.090 nan 8.230 nan 0.000 0.451 398 G N -0.283 108.586 108.800 0.114 0.000 2.642 398 G HA2 -0.363 3.562 3.960 -0.058 0.000 0.231 398 G HA3 -0.363 3.562 3.960 -0.058 0.000 0.231 398 G C -0.289 174.732 174.900 0.202 0.000 1.338 398 G CA 0.025 45.223 45.100 0.163 0.000 0.883 398 G HN 0.454 nan 8.290 nan 0.000 0.570 399 H N 0.645 119.744 119.070 0.048 0.000 2.897 399 H HA 0.520 5.041 4.556 -0.059 0.000 0.347 399 H C 0.818 176.076 175.328 -0.117 0.000 1.068 399 H CA 1.846 57.838 56.048 -0.093 0.000 1.426 399 H CB 0.603 30.330 29.762 -0.057 0.000 1.410 399 H HN 1.342 nan 8.280 nan 0.000 0.597 400 G N 2.634 110.787 108.800 -1.079 0.000 2.708 400 G HA2 0.227 4.152 3.960 -0.058 0.000 0.289 400 G HA3 0.227 4.152 3.960 -0.058 0.000 0.289 400 G C -0.642 173.750 174.900 -0.847 0.000 1.416 400 G CA -0.603 43.987 45.100 -0.850 0.000 0.829 400 G HN 0.608 nan 8.290 nan 0.000 0.480 401 D N -0.488 119.690 120.400 -0.370 0.000 2.379 401 D HA 0.444 5.049 4.640 -0.058 0.000 0.208 401 D C 0.879 177.133 176.300 -0.076 0.000 1.065 401 D CA 0.822 54.804 54.000 -0.031 0.000 0.848 401 D CB 1.041 41.924 40.800 0.138 0.000 0.949 401 D HN 0.621 nan 8.370 nan 0.000 0.509 402 A N 0.401 123.088 122.820 -0.222 0.000 2.455 402 A HA 0.671 4.956 4.320 -0.058 0.000 0.300 402 A C -1.727 175.665 177.584 -0.320 0.000 1.040 402 A CA -0.552 51.363 52.037 -0.203 0.000 0.697 402 A CB 1.470 20.432 19.000 -0.064 0.000 1.265 402 A HN 0.061 nan 8.150 nan 0.000 0.407 403 L N 1.752 122.730 121.223 -0.408 0.000 2.431 403 L HA 0.794 5.099 4.340 -0.058 0.000 0.266 403 L C -1.538 175.006 176.870 -0.543 0.000 0.978 403 L CA -0.170 54.419 54.840 -0.419 0.000 0.822 403 L CB 2.046 43.826 42.059 -0.464 0.000 1.310 403 L HN 0.801 nan 8.230 nan 0.000 0.409 404 H N 1.853 120.808 119.070 -0.191 0.000 3.013 404 H HA 0.638 5.159 4.556 -0.058 0.000 0.326 404 H C -1.129 174.045 175.328 -0.257 0.000 0.973 404 H CA -0.478 55.484 56.048 -0.143 0.000 1.369 404 H CB 1.844 31.568 29.762 -0.064 0.000 1.598 404 H HN 0.523 nan 8.280 nan 0.000 0.518 405 T N 2.469 116.926 114.554 -0.161 0.000 2.809 405 T HA 0.726 5.041 4.350 -0.058 0.000 0.284 405 T C 0.289 174.896 174.700 -0.155 0.000 0.992 405 T CA -0.521 61.494 62.100 -0.142 0.000 0.957 405 T CB 1.501 70.336 68.868 -0.054 0.000 0.942 405 T HN 0.844 nan 8.240 nan 0.000 0.439 406 G N 1.352 110.060 108.800 -0.152 0.000 2.428 406 G HA2 0.396 4.321 3.960 -0.058 0.000 0.304 406 G HA3 0.396 4.321 3.960 -0.058 0.000 0.304 406 G C -1.811 173.095 174.900 0.011 0.000 1.303 406 G CA -0.764 44.311 45.100 -0.042 0.000 0.825 406 G HN 0.462 nan 8.290 nan 0.000 0.484 407 D N 0.805 121.271 120.400 0.110 0.000 2.508 407 D HA 0.307 4.912 4.640 -0.058 0.000 0.224 407 D C 1.713 178.124 176.300 0.184 0.000 1.171 407 D CA -0.201 53.889 54.000 0.150 0.000 1.006 407 D CB 0.026 40.963 40.800 0.229 0.000 1.073 407 D HN 0.278 nan 8.370 nan 0.000 0.513 408 L N 0.816 122.107 121.223 0.113 0.000 2.240 408 L HA 0.088 4.393 4.340 -0.058 0.000 0.211 408 L C 0.737 177.720 176.870 0.188 0.000 1.106 408 L CA 0.559 55.506 54.840 0.179 0.000 0.793 408 L CB 0.072 42.218 42.059 0.146 0.000 0.927 408 L HN 0.187 nan 8.230 nan 0.000 0.446 409 D N -0.097 120.392 120.400 0.148 0.000 2.408 409 D HA 0.171 4.776 4.640 -0.058 0.000 0.261 409 D C -1.740 174.534 176.300 -0.044 0.000 1.190 409 D CA -2.216 51.822 54.000 0.064 0.000 0.910 409 D CB 1.362 42.288 40.800 0.209 0.000 1.097 409 D HN -0.181 nan 8.370 nan 0.000 0.522 410 P HA -0.047 nan 4.420 nan 0.000 0.218 410 P C 1.290 178.553 177.300 -0.062 0.000 1.148 410 P CA 0.679 63.669 63.100 -0.183 0.000 0.822 410 P CB 0.234 31.657 31.700 -0.463 0.000 0.784 411 G N -0.728 108.034 108.800 -0.064 0.000 2.882 411 G HA2 -0.079 3.846 3.960 -0.058 0.000 0.206 411 G HA3 -0.079 3.846 3.960 -0.058 0.000 0.206 411 G C 0.775 175.685 174.900 0.016 0.000 1.155 411 G CA -0.100 44.991 45.100 -0.014 0.000 0.800 411 G HN 0.216 nan 8.290 nan 0.000 0.524 412 R N 0.623 121.140 120.500 0.029 0.000 2.476 412 R HA 0.290 4.595 4.340 -0.058 0.000 0.305 412 R C -2.732 173.598 176.300 0.050 0.000 0.965 412 R CA -1.723 54.406 56.100 0.048 0.000 0.867 412 R CB 2.498 32.843 30.300 0.075 0.000 1.176 412 R HN 0.009 nan 8.270 nan 0.000 0.447 413 P HA 0.106 nan 4.420 nan 0.000 0.268 413 P C 0.231 177.561 177.300 0.051 0.000 1.205 413 P CA 0.522 63.653 63.100 0.051 0.000 0.771 413 P CB 0.856 32.583 31.700 0.045 0.000 0.858 414 G N 1.292 110.126 108.800 0.058 0.000 2.710 414 G HA2 -0.116 3.809 3.960 -0.058 0.000 0.668 414 G HA3 -0.116 3.809 3.960 -0.058 0.000 0.668 414 G C -1.211 173.718 174.900 0.049 0.000 1.320 414 G CA -0.838 44.294 45.100 0.053 0.000 0.860 414 G HN 0.539 nan 8.290 nan 0.000 0.538 415 L N 0.222 121.466 121.223 0.035 0.000 2.360 415 L HA 0.688 4.993 4.340 -0.058 0.000 0.271 415 L C 0.265 177.107 176.870 -0.048 0.000 1.057 415 L CA -0.790 54.058 54.840 0.013 0.000 0.803 415 L CB 1.565 43.637 42.059 0.023 0.000 1.207 415 L HN 0.634 nan 8.230 nan 0.000 0.445 416 E N 0.919 121.050 120.200 -0.116 0.000 2.221 416 E HA 0.515 4.830 4.350 -0.058 0.000 0.268 416 E C -1.118 175.266 176.600 -0.360 0.000 0.933 416 E CA -0.542 55.673 56.400 -0.309 0.000 0.809 416 E CB 2.394 31.796 29.700 -0.496 0.000 1.190 416 E HN 0.136 nan 8.360 nan 0.000 0.406 417 V N 2.920 122.572 119.914 -0.437 0.000 2.409 417 V HA 0.349 4.434 4.120 -0.058 0.000 0.291 417 V C -1.007 174.830 176.094 -0.429 0.000 1.020 417 V CA -0.789 61.311 62.300 -0.334 0.000 0.848 417 V CB 0.692 32.397 31.823 -0.196 0.000 0.990 417 V HN 0.548 nan 8.190 nan 0.000 0.430 418 F N 4.777 124.451 119.950 -0.461 0.000 2.408 418 F HA 0.634 5.128 4.527 -0.055 0.000 0.344 418 F C -0.013 175.659 175.800 -0.213 0.000 1.112 418 F CA -0.075 57.719 58.000 -0.344 0.000 1.096 418 F CB 1.198 40.072 39.000 -0.209 0.000 1.129 418 F HN 0.541 nan 8.300 nan 0.000 0.486 419 Q N 5.554 124.774 119.800 -0.967 0.000 2.345 419 Q HA 0.627 4.932 4.340 -0.058 0.000 0.275 419 Q C -1.793 173.613 176.000 -0.990 0.000 1.063 419 Q CA -0.952 54.361 55.803 -0.817 0.000 0.819 419 Q CB 2.508 30.908 28.738 -0.564 0.000 1.356 419 Q HN 0.667 nan 8.270 nan 0.000 0.418 420 V N -0.016 119.406 119.914 -0.820 0.000 2.850 420 V HA 0.712 4.797 4.120 -0.058 0.000 0.315 420 V C -1.209 174.477 176.094 -0.680 0.000 1.064 420 V CA -0.468 61.494 62.300 -0.564 0.000 0.979 420 V CB 1.682 33.301 31.823 -0.340 0.000 1.039 420 V HN 0.876 nan 8.190 nan 0.000 0.452 421 H N 0.394 119.350 119.070 -0.190 0.000 2.717 421 H HA 0.480 4.999 4.556 -0.062 0.000 0.366 421 H C 0.434 175.716 175.328 -0.076 0.000 1.132 421 H CA -0.138 55.824 56.048 -0.144 0.000 1.180 421 H CB 2.433 32.139 29.762 -0.094 0.000 1.678 421 H HN 0.869 nan 8.280 nan 0.000 0.537 422 E N 1.139 121.377 120.200 0.063 0.000 2.086 422 E HA -0.096 4.219 4.350 -0.058 0.000 0.190 422 E C -0.006 176.674 176.600 0.134 0.000 0.975 422 E CA 0.238 56.709 56.400 0.119 0.000 0.813 422 E CB 0.364 30.225 29.700 0.269 0.000 0.768 422 E HN 0.577 nan 8.360 nan 0.000 0.457 423 D N 0.830 121.318 120.400 0.147 0.000 2.434 423 D HA -0.086 4.519 4.640 -0.058 0.000 0.252 423 D C 0.947 177.287 176.300 0.067 0.000 1.185 423 D CA 0.238 54.304 54.000 0.110 0.000 0.886 423 D CB 0.929 41.794 40.800 0.108 0.000 1.148 423 D HN 0.158 nan 8.370 nan 0.000 0.483 424 K N 2.572 123.005 120.400 0.055 0.000 2.283 424 K HA -0.139 4.146 4.320 -0.058 0.000 0.202 424 K C 0.427 177.055 176.600 0.047 0.000 1.048 424 K CA 1.022 57.325 56.287 0.026 0.000 0.948 424 K CB -0.184 32.336 32.500 0.033 0.000 0.742 424 K HN 0.358 nan 8.250 nan 0.000 0.458 425 N N 0.893 119.640 118.700 0.079 0.000 2.270 425 N HA 0.136 4.841 4.740 -0.058 0.000 0.198 425 N C -0.405 175.179 175.510 0.122 0.000 1.117 425 N CA -0.309 52.817 53.050 0.128 0.000 0.845 425 N CB 0.742 39.278 38.487 0.082 0.000 0.980 425 N HN 0.249 nan 8.380 nan 0.000 0.486 426 A N 1.192 124.055 122.820 0.071 0.000 2.498 426 A HA 0.006 4.291 4.320 -0.058 0.000 0.239 426 A C 1.439 179.048 177.584 0.042 0.000 1.068 426 A CA -0.103 51.938 52.037 0.006 0.000 0.766 426 A CB 0.352 19.320 19.000 -0.053 0.000 1.003 426 A HN 0.283 nan 8.150 nan 0.000 0.497 427 K N 0.592 120.926 120.400 -0.109 0.000 2.127 427 K HA -0.184 4.101 4.320 -0.058 0.000 0.208 427 K C -0.656 175.723 176.600 -0.368 0.000 1.047 427 K CA 1.677 57.781 56.287 -0.304 0.000 0.927 427 K CB -0.240 31.942 32.500 -0.530 0.000 0.716 427 K HN 0.698 nan 8.250 nan 0.000 0.450 428 Y N -2.470 117.850 120.300 0.034 0.000 2.545 428 Y HA 0.380 4.895 4.550 -0.059 0.000 0.348 428 Y C 0.987 176.835 175.900 -0.087 0.000 1.002 428 Y CA -0.865 57.242 58.100 0.013 0.000 1.039 428 Y CB 1.878 40.306 38.460 -0.053 0.000 1.271 428 Y HN -0.107 nan 8.280 nan 0.000 0.467 429 G N 1.074 109.941 108.800 0.111 0.000 2.459 429 G HA2 0.157 4.081 3.960 -0.058 0.000 0.213 429 G HA3 0.157 4.081 3.960 -0.058 0.000 0.213 429 G C -0.094 174.889 174.900 0.138 0.000 1.155 429 G CA 0.098 45.234 45.100 0.061 0.000 0.811 429 G HN 0.449 nan 8.290 nan 0.000 0.534 430 L N 0.464 121.750 121.223 0.105 0.000 2.362 430 L HA 0.773 5.078 4.340 -0.058 0.000 0.275 430 L C -0.607 176.192 176.870 -0.117 0.000 0.998 430 L CA -0.995 53.831 54.840 -0.023 0.000 0.820 430 L CB 2.399 44.512 42.059 0.090 0.000 1.270 430 L HN -0.014 nan 8.230 nan 0.000 0.415 431 S N 1.698 117.271 115.700 -0.211 0.000 2.536 431 S HA 0.778 5.213 4.470 -0.058 0.000 0.298 431 S C -1.037 173.341 174.600 -0.371 0.000 1.083 431 S CA -0.575 57.437 58.200 -0.313 0.000 0.995 431 S CB 1.974 65.123 63.200 -0.084 0.000 1.058 431 S HN 0.602 nan 8.310 nan 0.000 0.488 432 F N 3.080 122.566 119.950 -0.774 0.000 2.553 432 F HA 0.604 5.097 4.527 -0.057 0.000 0.335 432 F C -0.234 175.257 175.800 -0.515 0.000 1.148 432 F CA -0.636 56.930 58.000 -0.723 0.000 0.963 432 F CB 1.240 39.321 39.000 -1.533 0.000 1.217 432 F HN 0.927 nan 8.300 nan 0.000 0.441 433 R N 4.097 124.320 120.500 -0.462 0.000 2.795 433 R HA 0.360 4.665 4.340 -0.058 0.000 0.275 433 R C -1.412 174.720 176.300 -0.280 0.000 0.981 433 R CA -0.965 54.965 56.100 -0.283 0.000 0.917 433 R CB 1.638 31.786 30.300 -0.253 0.000 1.202 433 R HN 0.512 nan 8.270 nan 0.000 0.469 434 D N 1.769 122.059 120.400 -0.183 0.000 2.412 434 D HA 0.016 4.621 4.640 -0.058 0.000 0.257 434 D C 0.856 177.059 176.300 -0.161 0.000 1.217 434 D CA 0.440 54.358 54.000 -0.136 0.000 0.897 434 D CB 1.544 42.286 40.800 -0.097 0.000 1.132 434 D HN 0.647 nan 8.370 nan 0.000 0.493 435 A N 4.219 126.988 122.820 -0.083 0.000 2.019 435 A HA -0.060 4.225 4.320 -0.058 0.000 0.219 435 A C 2.072 179.745 177.584 0.149 0.000 1.164 435 A CA 1.721 53.773 52.037 0.026 0.000 0.644 435 A CB -0.239 18.770 19.000 0.014 0.000 0.805 435 A HN 0.676 nan 8.150 nan 0.000 0.449 436 A N -0.604 122.260 122.820 0.072 0.000 1.874 436 A HA 0.006 4.291 4.320 -0.058 0.000 0.214 436 A C 2.356 180.025 177.584 0.143 0.000 1.189 436 A CA 2.256 54.367 52.037 0.122 0.000 0.615 436 A CB -0.864 18.174 19.000 0.064 0.000 0.830 436 A HN 0.719 nan 8.150 nan 0.000 0.443 437 T N -5.504 109.013 114.554 -0.062 0.000 3.015 437 T HA 0.421 4.735 4.350 -0.058 0.000 0.250 437 T C 1.532 175.896 174.700 -0.559 0.000 1.057 437 T CA 1.129 63.148 62.100 -0.135 0.000 1.066 437 T CB 0.386 69.201 68.868 -0.088 0.000 0.959 437 T HN 1.688 nan 8.240 nan 0.000 0.488 438 G N 1.753 109.963 108.800 -0.984 0.000 2.205 438 G HA2 -0.306 3.619 3.960 -0.058 0.000 0.261 438 G HA3 -0.306 3.619 3.960 -0.058 0.000 0.261 438 G C 0.080 174.661 174.900 -0.533 0.000 0.980 438 G CA 0.305 44.573 45.100 -1.387 0.000 0.632 438 G HN 0.781 nan 8.290 nan 0.000 0.533 439 K N 1.198 121.407 120.400 -0.320 0.000 2.472 439 K HA 0.205 4.490 4.320 -0.058 0.000 0.280 439 K C 0.848 177.373 176.600 -0.125 0.000 1.028 439 K CA -0.440 55.755 56.287 -0.153 0.000 1.045 439 K CB 0.020 32.469 32.500 -0.085 0.000 0.902 439 K HN 0.146 nan 8.250 nan 0.000 0.478 440 I N 7.437 127.962 120.570 -0.075 0.000 2.494 440 I HA -0.105 4.030 4.170 -0.058 0.000 0.289 440 I C 1.417 177.520 176.117 -0.023 0.000 1.106 440 I CA 0.490 61.745 61.300 -0.074 0.000 1.369 440 I CB 0.022 38.010 38.000 -0.019 0.000 1.410 440 I HN 0.721 nan 8.210 nan 0.000 0.523 441 L N 6.808 128.029 121.223 -0.003 0.000 2.109 441 L HA 0.001 4.306 4.340 -0.058 0.000 0.207 441 L C 0.530 177.525 176.870 0.208 0.000 1.086 441 L CA 1.073 55.989 54.840 0.127 0.000 0.760 441 L CB -0.159 42.057 42.059 0.261 0.000 0.910 441 L HN 0.684 nan 8.230 nan 0.000 0.437 442 W N -1.553 119.727 121.300 -0.035 0.000 3.275 442 W HA 0.625 5.253 4.660 -0.055 0.000 0.306 442 W C -0.832 175.468 176.519 -0.365 0.000 1.259 442 W CA -1.032 56.206 57.345 -0.180 0.000 1.194 442 W CB 0.445 29.800 29.460 -0.175 0.000 1.375 442 W HN -0.167 nan 8.180 nan 0.000 0.564 443 G N 0.332 108.826 108.800 -0.510 0.000 2.672 443 G HA2 0.664 4.589 3.960 -0.058 0.000 0.292 443 G HA3 0.664 4.589 3.960 -0.058 0.000 0.292 443 G C -2.297 172.445 174.900 -0.263 0.000 1.375 443 G CA -0.849 43.662 45.100 -0.982 0.000 0.890 443 G HN 0.487 nan 8.290 nan 0.000 0.476 444 V N 0.870 120.816 119.914 0.053 0.000 2.487 444 V HA 0.329 4.414 4.120 -0.058 0.000 0.298 444 V C -0.854 175.492 176.094 0.419 0.000 1.028 444 V CA -0.882 61.593 62.300 0.292 0.000 0.860 444 V CB 1.463 33.422 31.823 0.227 0.000 0.991 444 V HN 0.740 nan 8.190 nan 0.000 0.427 445 Y N 4.118 124.628 120.300 0.351 0.000 2.442 445 Y HA 0.439 4.952 4.550 -0.061 0.000 0.330 445 Y C 0.875 176.878 175.900 0.171 0.000 1.129 445 Y CA 0.631 58.867 58.100 0.227 0.000 1.365 445 Y CB 1.408 39.948 38.460 0.132 0.000 1.233 445 Y HN 0.722 nan 8.280 nan 0.000 0.529 446 A N 3.822 126.301 122.820 -0.568 0.000 1.944 446 A HA 0.396 4.681 4.320 -0.058 0.000 0.207 446 A C 1.860 179.077 177.584 -0.613 0.000 1.265 446 A CA 0.781 52.587 52.037 -0.384 0.000 0.712 446 A CB -0.858 18.043 19.000 -0.164 0.000 0.915 446 A HN 1.654 nan 8.150 nan 0.000 0.470 447 G N -0.824 107.373 108.800 -1.005 0.000 2.241 447 G HA2 -0.258 3.667 3.960 -0.058 0.000 0.244 447 G HA3 -0.258 3.667 3.960 -0.058 0.000 0.244 447 G C 0.278 175.082 174.900 -0.160 0.000 0.998 447 G CA 1.089 45.876 45.100 -0.522 0.000 0.621 447 G HN 1.076 nan 8.290 nan 0.000 0.519 448 K N -0.109 120.209 120.400 -0.137 0.000 2.372 448 K HA 0.675 4.960 4.320 -0.058 0.000 0.251 448 K C -0.894 175.697 176.600 -0.015 0.000 1.055 448 K CA -0.716 55.548 56.287 -0.038 0.000 0.879 448 K CB 0.704 33.200 32.500 -0.008 0.000 1.384 448 K HN -0.060 nan 8.250 nan 0.000 0.465 449 D N 1.304 121.717 120.400 0.022 0.000 2.346 449 D HA 0.010 4.615 4.640 -0.058 0.000 0.267 449 D C -0.981 175.339 176.300 0.033 0.000 1.320 449 D CA -0.077 53.949 54.000 0.043 0.000 0.951 449 D CB 0.409 41.249 40.800 0.066 0.000 1.079 449 D HN 0.419 nan 8.370 nan 0.000 0.509 450 V N 4.633 124.561 119.914 0.023 0.000 2.339 450 V HA 0.516 4.601 4.120 -0.058 0.000 0.261 450 V C 1.172 177.266 176.094 0.001 0.000 1.058 450 V CA 0.086 62.398 62.300 0.020 0.000 0.897 450 V CB 0.694 32.531 31.823 0.024 0.000 1.052 450 V HN 0.582 nan 8.190 nan 0.000 0.480 451 G N 7.027 115.838 108.800 0.018 0.000 3.042 451 G HA2 0.223 4.148 3.960 -0.058 0.000 0.212 451 G HA3 0.223 4.148 3.960 -0.058 0.000 0.212 451 G C 0.562 175.460 174.900 -0.003 0.000 1.166 451 G CA -0.295 44.813 45.100 0.014 0.000 0.767 451 G HN 0.555 nan 8.290 nan 0.000 0.546 452 R N -0.649 119.852 120.500 0.001 0.000 2.651 452 R HA 0.629 4.934 4.340 -0.058 0.000 0.278 452 R C -0.794 175.503 176.300 -0.005 0.000 1.010 452 R CA -0.484 55.620 56.100 0.006 0.000 0.896 452 R CB 1.674 32.000 30.300 0.043 0.000 1.211 452 R HN 0.122 nan 8.270 nan 0.000 0.456 453 G N 1.317 110.101 108.800 -0.027 0.000 2.696 453 G HA2 0.700 4.625 3.960 -0.058 0.000 0.295 453 G HA3 0.700 4.625 3.960 -0.058 0.000 0.295 453 G C -1.203 173.572 174.900 -0.208 0.000 1.398 453 G CA -0.361 44.716 45.100 -0.038 0.000 0.920 453 G HN 0.191 nan 8.290 nan 0.000 0.492 454 M N 0.629 119.832 119.600 -0.661 0.000 2.378 454 M HA 0.669 5.114 4.480 -0.058 0.000 0.289 454 M C -0.642 174.872 176.300 -1.310 0.000 1.136 454 M CA -0.882 53.602 55.300 -1.361 0.000 0.917 454 M CB 1.895 33.268 32.600 -2.044 0.000 1.669 454 M HN 0.819 nan 8.290 nan 0.000 0.461 455 A N 2.611 124.756 122.820 -1.126 0.000 2.330 455 A HA 1.024 5.308 4.320 -0.058 0.000 0.327 455 A C -0.901 176.598 177.584 -0.142 0.000 1.155 455 A CA -0.219 51.536 52.037 -0.470 0.000 0.803 455 A CB 1.234 20.106 19.000 -0.213 0.000 1.208 455 A HN 1.202 nan 8.150 nan 0.000 0.477 456 A N 1.678 124.549 122.820 0.085 0.000 2.594 456 A HA 0.503 4.788 4.320 -0.058 0.000 0.301 456 A C -1.509 176.260 177.584 0.308 0.000 1.022 456 A CA -0.645 51.531 52.037 0.232 0.000 0.738 456 A CB 0.580 19.701 19.000 0.202 0.000 1.263 456 A HN 0.766 nan 8.150 nan 0.000 0.409 457 D N 1.947 122.545 120.400 0.330 0.000 2.348 457 D HA 0.307 4.912 4.640 -0.058 0.000 0.259 457 D C 1.069 177.535 176.300 0.276 0.000 1.296 457 D CA 0.611 54.813 54.000 0.337 0.000 0.931 457 D CB 0.085 41.132 40.800 0.412 0.000 1.067 457 D HN 0.610 nan 8.370 nan 0.000 0.503 458 I N -0.255 120.461 120.570 0.245 0.000 4.288 458 I HA 0.380 4.515 4.170 -0.058 0.000 0.331 458 I C 0.048 176.350 176.117 0.309 0.000 1.322 458 I CA -0.323 61.139 61.300 0.269 0.000 1.149 458 I CB 0.763 38.840 38.000 0.128 0.000 1.112 458 I HN 0.000 nan 8.210 nan 0.000 0.403 459 D N 3.136 123.641 120.400 0.174 0.000 2.476 459 D HA 0.300 4.905 4.640 -0.058 0.000 0.251 459 D C -2.167 174.109 176.300 -0.040 0.000 1.291 459 D CA -1.671 52.351 54.000 0.036 0.000 0.939 459 D CB 2.672 43.643 40.800 0.286 0.000 1.221 459 D HN -0.042 nan 8.370 nan 0.000 0.567 460 P HA 0.063 nan 4.420 nan 0.000 0.241 460 P C 1.055 178.313 177.300 -0.071 0.000 1.191 460 P CA 0.082 63.101 63.100 -0.135 0.000 0.771 460 P CB 0.576 32.148 31.700 -0.215 0.000 0.929 461 R N -1.352 119.106 120.500 -0.068 0.000 2.285 461 R HA 0.012 4.317 4.340 -0.058 0.000 0.213 461 R C 0.057 176.169 176.300 -0.314 0.000 1.068 461 R CA 0.895 56.928 56.100 -0.112 0.000 1.004 461 R CB -0.342 29.938 30.300 -0.033 0.000 0.873 461 R HN 0.266 nan 8.270 nan 0.000 0.467 462 Y N -0.389 119.911 120.300 -0.000 0.000 2.329 462 Y HA 0.316 4.831 4.550 -0.058 0.000 0.328 462 Y C -2.250 173.648 175.900 -0.003 0.000 0.992 462 Y CA -3.365 54.732 58.100 -0.005 0.000 1.151 462 Y CB 1.621 40.076 38.460 -0.008 0.000 1.150 462 Y HN -0.154 nan 8.280 nan 0.000 0.450 463 P HA 0.217 nan 4.420 nan 0.000 0.263 463 P C 0.430 177.696 177.300 -0.057 0.000 1.195 463 P CA 0.960 64.067 63.100 0.012 0.000 0.762 463 P CB 0.613 32.295 31.700 -0.029 0.000 0.799 464 G N 2.578 111.261 108.800 -0.196 0.000 2.549 464 G HA2 -0.116 3.809 3.960 -0.058 0.000 0.404 464 G HA3 -0.116 3.809 3.960 -0.058 0.000 0.404 464 G C -1.339 173.640 174.900 0.131 0.000 1.292 464 G CA -0.932 43.978 45.100 -0.317 0.000 0.935 464 G HN 0.503 nan 8.290 nan 0.000 0.512 465 Q N 0.470 120.395 119.800 0.208 0.000 2.288 465 Q HA 0.463 4.768 4.340 -0.058 0.000 0.258 465 Q C -0.234 175.871 176.000 0.175 0.000 0.957 465 Q CA -0.366 55.607 55.803 0.283 0.000 0.919 465 Q CB 1.235 30.153 28.738 0.299 0.000 1.185 465 Q HN 0.494 nan 8.270 nan 0.000 0.408 466 E N 1.129 121.429 120.200 0.165 0.000 2.383 466 E HA 0.202 4.517 4.350 -0.058 0.000 0.264 466 E C -0.529 176.116 176.600 0.075 0.000 1.050 466 E CA -0.258 56.203 56.400 0.101 0.000 0.896 466 E CB 0.986 30.747 29.700 0.101 0.000 0.982 466 E HN 0.420 nan 8.360 nan 0.000 0.424 467 V N -0.250 119.632 119.914 -0.052 0.000 2.715 467 V HA 0.873 4.958 4.120 -0.058 0.000 0.310 467 V C -1.324 174.754 176.094 -0.027 0.000 1.054 467 V CA -1.036 61.004 62.300 -0.434 0.000 0.928 467 V CB 1.052 32.083 31.823 -1.321 0.000 1.007 467 V HN 0.786 nan 8.190 nan 0.000 0.437 468 W N 2.755 123.943 121.300 -0.185 0.000 3.097 468 W HA 0.973 5.599 4.660 -0.056 0.000 0.335 468 W C -0.858 175.783 176.519 0.204 0.000 1.114 468 W CA -0.615 56.749 57.345 0.031 0.000 1.231 468 W CB 1.203 30.590 29.460 -0.121 0.000 1.388 468 W HN 1.035 nan 8.180 nan 0.000 0.485 469 A N 3.777 126.868 122.820 0.453 0.000 2.589 469 A HA 0.629 4.914 4.320 -0.058 0.000 0.296 469 A C -0.167 177.608 177.584 0.318 0.000 1.062 469 A CA -0.544 51.694 52.037 0.334 0.000 0.686 469 A CB 1.387 20.572 19.000 0.309 0.000 1.282 469 A HN 1.310 nan 8.150 nan 0.000 0.404 470 N N 0.031 118.861 118.700 0.218 0.000 2.783 470 N HA -0.097 4.608 4.740 -0.058 0.000 0.247 470 N C 0.989 176.598 175.510 0.165 0.000 1.089 470 N CA 2.643 55.795 53.050 0.171 0.000 0.690 470 N CB -1.101 37.487 38.487 0.168 0.000 0.991 470 N HN 2.620 nan 8.380 nan 0.000 0.552 471 G N -2.147 106.743 108.800 0.151 0.000 2.168 471 G HA2 -0.273 3.651 3.960 -0.058 0.000 0.263 471 G HA3 -0.273 3.651 3.960 -0.058 0.000 0.263 471 G C -0.036 174.899 174.900 0.058 0.000 0.977 471 G CA 0.731 45.888 45.100 0.096 0.000 0.659 471 G HN 0.860 nan 8.290 nan 0.000 0.533 472 S N -0.742 115.014 115.700 0.093 0.000 2.538 472 S HA 0.697 5.132 4.470 -0.058 0.000 0.288 472 S C -0.623 173.941 174.600 -0.061 0.000 1.108 472 S CA -0.633 57.516 58.200 -0.084 0.000 0.971 472 S CB 2.257 65.334 63.200 -0.205 0.000 1.041 472 S HN 0.945 nan 8.310 nan 0.000 0.483 473 L N 3.700 124.768 121.223 -0.259 0.000 2.309 473 L HA 0.682 4.987 4.340 -0.058 0.000 0.282 473 L C -1.780 174.851 176.870 -0.398 0.000 1.036 473 L CA -0.121 54.624 54.840 -0.159 0.000 0.806 473 L CB 0.409 42.303 42.059 -0.275 0.000 1.220 473 L HN 0.676 nan 8.230 nan 0.000 0.429 474 Y N 1.698 121.912 120.300 -0.144 0.000 2.570 474 Y HA 0.596 5.111 4.550 -0.057 0.000 0.345 474 Y C 0.543 176.224 175.900 -0.366 0.000 1.014 474 Y CA -0.733 57.178 58.100 -0.315 0.000 1.063 474 Y CB 1.952 40.177 38.460 -0.391 0.000 1.272 474 Y HN 0.714 nan 8.280 nan 0.000 0.477 475 S N 0.398 115.880 115.700 -0.364 0.000 2.614 475 S HA 0.391 4.826 4.470 -0.058 0.000 0.265 475 S C 1.233 175.656 174.600 -0.294 0.000 1.303 475 S CA -0.245 57.746 58.200 -0.350 0.000 1.000 475 S CB 1.291 64.249 63.200 -0.404 0.000 0.935 475 S HN 0.925 nan 8.310 nan 0.000 0.551 476 A N 1.198 123.900 122.820 -0.198 0.000 2.032 476 A HA -0.109 4.176 4.320 -0.058 0.000 0.221 476 A C 2.029 179.358 177.584 -0.426 0.000 1.165 476 A CA 1.319 53.168 52.037 -0.313 0.000 0.645 476 A CB -0.596 18.387 19.000 -0.029 0.000 0.807 476 A HN 0.714 nan 8.150 nan 0.000 0.453 477 K N -1.967 118.241 120.400 -0.320 0.000 2.365 477 K HA 0.132 4.417 4.320 -0.058 0.000 0.197 477 K C 1.292 177.437 176.600 -0.759 0.000 1.042 477 K CA 0.891 56.991 56.287 -0.311 0.000 0.987 477 K CB -0.080 32.323 32.500 -0.162 0.000 0.779 477 K HN 0.846 nan 8.250 nan 0.000 0.484 478 G N 0.607 108.702 108.800 -1.176 0.000 2.184 478 G HA2 -0.203 3.722 3.960 -0.058 0.000 0.206 478 G HA3 -0.203 3.722 3.960 -0.058 0.000 0.206 478 G C -0.027 174.357 174.900 -0.860 0.000 0.995 478 G CA -0.038 43.846 45.100 -2.027 0.000 0.651 478 G HN 0.058 nan 8.290 nan 0.000 0.511 479 V N 1.895 121.499 119.914 -0.516 0.000 2.470 479 V HA 0.289 4.374 4.120 -0.058 0.000 0.276 479 V C 1.136 177.030 176.094 -0.333 0.000 1.040 479 V CA 0.007 62.127 62.300 -0.300 0.000 1.008 479 V CB 1.323 33.051 31.823 -0.158 0.000 0.990 479 V HN 0.438 nan 8.190 nan 0.000 0.477 480 K N 5.421 125.641 120.400 -0.300 0.000 2.436 480 K HA 0.168 4.453 4.320 -0.058 0.000 0.282 480 K C -0.417 175.975 176.600 -0.347 0.000 1.044 480 K CA -0.097 55.899 56.287 -0.485 0.000 1.028 480 K CB 0.154 32.402 32.500 -0.421 0.000 0.919 480 K HN 0.613 nan 8.250 nan 0.000 0.474 481 I N 5.914 126.250 120.570 -0.389 0.000 2.291 481 I HA 0.124 4.259 4.170 -0.058 0.000 0.292 481 I C 1.207 177.261 176.117 -0.105 0.000 1.064 481 I CA 0.201 61.353 61.300 -0.247 0.000 1.269 481 I CB 0.583 38.391 38.000 -0.320 0.000 1.418 481 I HN 1.060 nan 8.210 nan 0.000 0.485 482 G N 5.647 114.428 108.800 -0.032 0.000 2.602 482 G HA2 -0.291 3.634 3.960 -0.058 0.000 0.317 482 G HA3 -0.291 3.634 3.960 -0.058 0.000 0.317 482 G C -0.019 174.858 174.900 -0.038 0.000 1.327 482 G CA 0.317 45.414 45.100 -0.005 0.000 0.971 482 G HN 0.859 nan 8.290 nan 0.000 0.540 483 S N -0.896 114.803 115.700 -0.002 0.000 2.548 483 S HA 0.886 5.321 4.470 -0.058 0.000 0.286 483 S C 0.084 174.709 174.600 0.041 0.000 1.098 483 S CA 0.598 58.794 58.200 -0.008 0.000 0.930 483 S CB 1.869 65.066 63.200 -0.005 0.000 1.070 483 S HN 2.959 nan 8.310 nan 0.000 0.480 484 G N 0.159 108.977 108.800 0.029 0.000 2.539 484 G HA2 0.386 4.311 3.960 -0.058 0.000 0.686 484 G HA3 0.386 4.311 3.960 -0.058 0.000 0.686 484 G C -0.892 174.004 174.900 -0.006 0.000 1.258 484 G CA -0.358 44.792 45.100 0.084 0.000 0.846 484 G HN 2.072 nan 8.290 nan 0.000 0.647 485 V N -2.083 117.776 119.914 -0.091 0.000 3.130 485 V HA 0.947 5.032 4.120 -0.058 0.000 0.310 485 V C -2.602 173.117 176.094 -0.625 0.000 1.158 485 V CA -2.445 59.545 62.300 -0.516 0.000 1.029 485 V CB 1.837 33.495 31.823 -0.275 0.000 1.057 485 V HN 0.770 nan 8.190 nan 0.000 0.436 486 P HA 0.167 nan 4.420 nan 0.000 0.268 486 P C 1.021 178.227 177.300 -0.157 0.000 1.205 486 P CA 0.462 63.203 63.100 -0.599 0.000 0.771 486 P CB 0.784 31.903 31.700 -0.970 0.000 0.858 487 S N 0.626 116.348 115.700 0.036 0.000 2.465 487 S HA -0.080 4.355 4.470 -0.058 0.000 0.241 487 S C 0.720 175.370 174.600 0.084 0.000 1.000 487 S CA 0.716 58.954 58.200 0.063 0.000 0.964 487 S CB -0.818 62.423 63.200 0.068 0.000 0.763 487 S HN 0.569 nan 8.310 nan 0.000 0.512 488 S N -0.155 115.619 115.700 0.124 0.000 2.566 488 S HA 0.672 5.107 4.470 -0.058 0.000 0.298 488 S C -0.621 174.203 174.600 0.373 0.000 1.083 488 S CA -0.737 57.578 58.200 0.190 0.000 0.978 488 S CB 1.956 65.255 63.200 0.165 0.000 1.073 488 S HN 0.123 nan 8.310 nan 0.000 0.491 489 T N 2.080 116.822 114.554 0.314 0.000 3.585 489 T HA 0.392 4.707 4.350 -0.058 0.000 0.252 489 T C 0.036 174.836 174.700 0.168 0.000 1.382 489 T CA -0.593 61.686 62.100 0.299 0.000 1.584 489 T CB -0.242 68.761 68.868 0.225 0.000 0.892 489 T HN 0.631 nan 8.240 nan 0.000 0.671 490 N N 0.730 119.561 118.700 0.219 0.000 2.927 490 N HA 0.425 5.130 4.740 -0.058 0.000 0.156 490 N C -0.949 174.808 175.510 0.412 0.000 1.474 490 N CA -0.345 52.864 53.050 0.266 0.000 1.124 490 N CB 0.336 38.945 38.487 0.204 0.000 1.132 490 N HN 0.184 nan 8.380 nan 0.000 0.444 491 F N 0.510 120.495 119.950 0.057 0.000 2.470 491 F HA 0.684 5.175 4.527 -0.059 0.000 0.329 491 F C 1.027 176.840 175.800 0.022 0.000 1.072 491 F CA -0.957 57.055 58.000 0.020 0.000 0.989 491 F CB 1.480 40.468 39.000 -0.021 0.000 1.193 491 F HN 0.228 nan 8.300 nan 0.000 0.481 492 G N 2.094 110.916 108.800 0.037 0.000 2.388 492 G HA2 0.640 4.565 3.960 -0.058 0.000 0.330 492 G HA3 0.640 4.565 3.960 -0.058 0.000 0.330 492 G C -1.709 173.106 174.900 -0.142 0.000 1.142 492 G CA -0.561 44.507 45.100 -0.055 0.000 0.908 492 G HN 0.666 nan 8.290 nan 0.000 0.473 493 I N 0.663 121.173 120.570 -0.101 0.000 2.607 493 I HA 0.378 4.513 4.170 -0.058 0.000 0.290 493 I C -1.025 175.117 176.117 0.041 0.000 1.129 493 I CA -1.306 59.985 61.300 -0.016 0.000 1.042 493 I CB 1.673 39.749 38.000 0.127 0.000 1.242 493 I HN 0.470 nan 8.210 nan 0.000 0.421 494 W N 8.285 129.734 121.300 0.249 0.000 2.581 494 W HA 0.029 4.654 4.660 -0.059 0.000 0.359 494 W C 0.405 177.006 176.519 0.138 0.000 1.167 494 W CA -0.199 57.284 57.345 0.230 0.000 1.517 494 W CB 0.445 30.114 29.460 0.347 0.000 1.519 494 W HN 0.735 nan 8.180 nan 0.000 0.431 495 W N 3.342 124.716 121.300 0.124 0.000 2.952 495 W HA -0.092 4.533 4.660 -0.059 0.000 0.251 495 W C 0.402 176.893 176.519 -0.047 0.000 1.144 495 W CA 0.640 57.996 57.345 0.019 0.000 1.551 495 W CB 0.330 29.818 29.460 0.046 0.000 0.978 495 W HN 0.174 nan 8.180 nan 0.000 0.648 496 D N -0.683 119.717 120.400 0.001 0.000 2.530 496 D HA 0.259 4.864 4.640 -0.058 0.000 0.282 496 D C 1.501 177.739 176.300 -0.102 0.000 1.204 496 D CA 0.233 54.162 54.000 -0.119 0.000 1.093 496 D CB -0.408 40.433 40.800 0.067 0.000 1.154 496 D HN -0.037 nan 8.370 nan 0.000 0.593 497 G N -1.410 107.384 108.800 -0.010 0.000 2.623 497 G HA2 0.021 3.946 3.960 -0.058 0.000 0.214 497 G HA3 0.021 3.946 3.960 -0.058 0.000 0.214 497 G C 0.344 175.415 174.900 0.285 0.000 1.138 497 G CA 0.683 45.833 45.100 0.083 0.000 0.794 497 G HN 0.708 nan 8.290 nan 0.000 0.535 498 D N -0.185 120.370 120.400 0.258 0.000 2.451 498 D HA 0.208 4.813 4.640 -0.058 0.000 0.259 498 D C 1.367 177.824 176.300 0.262 0.000 1.201 498 D CA -0.805 53.345 54.000 0.251 0.000 1.028 498 D CB 0.531 41.455 40.800 0.206 0.000 1.095 498 D HN 0.042 nan 8.370 nan 0.000 0.539 499 L N -1.163 120.094 121.223 0.056 0.000 2.567 499 L HA 0.177 4.482 4.340 -0.058 0.000 0.225 499 L C 0.667 177.679 176.870 0.238 0.000 1.119 499 L CA -0.193 54.634 54.840 -0.021 0.000 0.871 499 L CB -0.442 41.426 42.059 -0.317 0.000 1.036 499 L HN 0.143 nan 8.230 nan 0.000 0.459 500 L N 0.772 122.158 121.223 0.272 0.000 2.456 500 L HA 0.097 4.402 4.340 -0.058 0.000 0.272 500 L C 0.713 177.838 176.870 0.425 0.000 1.189 500 L CA 0.072 55.101 54.840 0.315 0.000 0.846 500 L CB 0.300 42.507 42.059 0.246 0.000 1.111 500 L HN 0.157 nan 8.230 nan 0.000 0.475 501 R N 1.404 122.090 120.500 0.309 0.000 2.410 501 R HA 0.235 4.540 4.340 -0.058 0.000 0.288 501 R C -0.432 175.945 176.300 0.127 0.000 1.051 501 R CA -0.506 55.611 56.100 0.028 0.000 1.021 501 R CB 0.940 31.025 30.300 -0.359 0.000 1.032 501 R HN 0.512 nan 8.270 nan 0.000 0.481 502 E N 1.375 121.647 120.200 0.120 0.000 2.330 502 E HA 0.191 4.506 4.350 -0.058 0.000 0.256 502 E C -0.917 175.769 176.600 0.143 0.000 1.146 502 E CA -0.403 56.100 56.400 0.173 0.000 0.945 502 E CB 0.822 30.654 29.700 0.219 0.000 1.182 502 E HN 0.364 nan 8.360 nan 0.000 0.480 503 Q N 0.239 120.136 119.800 0.161 0.000 2.274 503 Q HA 0.617 4.922 4.340 -0.058 0.000 0.260 503 Q C -1.119 174.956 176.000 0.124 0.000 0.974 503 Q CA -0.442 55.469 55.803 0.180 0.000 0.876 503 Q CB 1.788 30.653 28.738 0.212 0.000 1.297 503 Q HN 0.400 nan 8.270 nan 0.000 0.446 504 L N 1.380 122.694 121.223 0.151 0.000 2.386 504 L HA 0.754 5.059 4.340 -0.058 0.000 0.271 504 L C -1.682 175.245 176.870 0.095 0.000 0.993 504 L CA -0.372 54.527 54.840 0.098 0.000 0.819 504 L CB 1.781 43.881 42.059 0.068 0.000 1.294 504 L HN 0.559 nan 8.230 nan 0.000 0.414 505 D N 2.311 122.743 120.400 0.053 0.000 2.769 505 D HA 0.426 5.031 4.640 -0.058 0.000 0.219 505 D C -0.247 176.054 176.300 0.001 0.000 1.245 505 D CA 0.833 54.846 54.000 0.022 0.000 0.801 505 D CB 2.217 43.046 40.800 0.049 0.000 1.598 505 D HN 0.748 nan 8.370 nan 0.000 0.485 506 S N 2.496 118.185 115.700 -0.018 0.000 4.059 506 S HA -0.310 4.124 4.470 -0.058 0.000 0.624 506 S C 0.505 175.036 174.600 -0.115 0.000 2.019 506 S CA 1.707 59.868 58.200 -0.066 0.000 4.197 506 S CB -1.183 61.951 63.200 -0.110 0.000 0.215 506 S HN 0.810 nan 8.310 nan 0.000 0.609 507 N N 2.056 120.504 118.700 -0.419 0.000 2.320 507 N HA 0.254 4.959 4.740 -0.058 0.000 0.237 507 N C -0.129 174.917 175.510 -0.774 0.000 1.129 507 N CA -0.129 52.285 53.050 -1.059 0.000 0.854 507 N CB -0.322 37.519 38.487 -1.076 0.000 1.083 507 N HN 0.518 nan 8.380 nan 0.000 0.504 508 R N 0.138 120.465 120.500 -0.288 0.000 2.637 508 R HA 0.567 4.872 4.340 -0.058 0.000 0.291 508 R C -0.624 175.638 176.300 -0.063 0.000 0.963 508 R CA -0.692 55.296 56.100 -0.187 0.000 0.901 508 R CB 2.057 32.281 30.300 -0.128 0.000 1.160 508 R HN 0.066 nan 8.270 nan 0.000 0.457 509 I N 2.216 122.702 120.570 -0.141 0.000 2.389 509 I HA 0.268 4.403 4.170 -0.058 0.000 0.288 509 I C -0.583 175.490 176.117 -0.074 0.000 0.999 509 I CA -0.545 60.664 61.300 -0.152 0.000 1.129 509 I CB 1.722 39.447 38.000 -0.457 0.000 1.288 509 I HN 0.386 nan 8.210 nan 0.000 0.444 510 D N 5.140 125.547 120.400 0.011 0.000 2.350 510 D HA 0.438 5.043 4.640 -0.058 0.000 0.238 510 D C -0.664 175.705 176.300 0.115 0.000 0.989 510 D CA -0.671 53.363 54.000 0.057 0.000 0.921 510 D CB 2.476 43.319 40.800 0.071 0.000 1.297 510 D HN 0.218 nan 8.370 nan 0.000 0.490 511 K N 0.268 120.747 120.400 0.131 0.000 2.324 511 K HA 0.247 4.532 4.320 -0.058 0.000 0.253 511 K C -1.350 175.376 176.600 0.209 0.000 0.932 511 K CA -0.847 55.547 56.287 0.178 0.000 0.799 511 K CB 1.571 34.165 32.500 0.156 0.000 1.154 511 K HN 0.441 nan 8.250 nan 0.000 0.425 512 W N 6.178 127.494 121.300 0.027 0.000 2.335 512 W HA 0.183 4.809 4.660 -0.057 0.000 0.306 512 W C -0.681 175.872 176.519 0.057 0.000 1.216 512 W CA -0.325 57.012 57.345 -0.013 0.000 1.237 512 W CB 0.978 30.389 29.460 -0.082 0.000 1.243 512 W HN 0.640 nan 8.180 nan 0.000 0.493 513 D N 6.904 126.931 120.400 -0.622 0.000 2.470 513 D HA -0.088 4.517 4.640 -0.058 0.000 0.226 513 D C 1.062 176.723 176.300 -1.067 0.000 1.196 513 D CA -0.128 53.478 54.000 -0.657 0.000 0.979 513 D CB -0.035 40.457 40.800 -0.513 0.000 1.059 513 D HN 0.518 nan 8.370 nan 0.000 0.515 514 Y N 1.784 121.663 120.300 -0.701 0.000 2.274 514 Y HA -0.167 4.348 4.550 -0.058 0.000 0.290 514 Y C 1.886 177.672 175.900 -0.191 0.000 1.145 514 Y CA 0.978 58.862 58.100 -0.359 0.000 1.203 514 Y CB -0.381 38.155 38.460 0.127 0.000 0.984 514 Y HN 0.236 nan 8.280 nan 0.000 0.533 515 Q N 0.418 119.691 119.800 -0.879 0.000 2.079 515 Q HA -0.118 4.187 4.340 -0.058 0.000 0.200 515 Q C 1.457 177.254 176.000 -0.337 0.000 0.974 515 Q CA 1.457 56.941 55.803 -0.531 0.000 0.840 515 Q CB -0.095 28.294 28.738 -0.582 0.000 0.898 515 Q HN 0.522 nan 8.270 nan 0.000 0.430 516 N N -0.983 117.470 118.700 -0.412 0.000 2.373 516 N HA 0.053 4.758 4.740 -0.058 0.000 0.181 516 N C 0.504 175.814 175.510 -0.334 0.000 1.082 516 N CA 0.940 53.801 53.050 -0.315 0.000 0.885 516 N CB 1.020 39.334 38.487 -0.288 0.000 0.977 516 N HN 0.330 nan 8.380 nan 0.000 0.462 517 G N 0.661 109.155 108.800 -0.510 0.000 2.221 517 G HA2 -0.226 3.699 3.960 -0.058 0.000 0.265 517 G HA3 -0.226 3.699 3.960 -0.058 0.000 0.265 517 G C -0.374 174.171 174.900 -0.592 0.000 1.041 517 G CA 0.587 45.399 45.100 -0.479 0.000 0.807 517 G HN 0.301 nan 8.290 nan 0.000 0.502 518 V N -0.590 118.777 119.914 -0.911 0.000 2.925 518 V HA 0.770 4.855 4.120 -0.058 0.000 0.311 518 V C 0.371 176.230 176.094 -0.392 0.000 1.104 518 V CA -0.194 61.850 62.300 -0.426 0.000 0.954 518 V CB 2.253 33.947 31.823 -0.215 0.000 1.022 518 V HN 0.397 nan 8.190 nan 0.000 0.427 519 S N 4.434 120.162 115.700 0.047 0.000 2.545 519 S HA 0.507 4.942 4.470 -0.058 0.000 0.275 519 S C -0.535 174.078 174.600 0.022 0.000 1.299 519 S CA -0.458 57.822 58.200 0.134 0.000 1.048 519 S CB 0.459 63.788 63.200 0.215 0.000 0.938 519 S HN 0.590 nan 8.310 nan 0.000 0.496 520 K N 2.561 122.973 120.400 0.020 0.000 2.270 520 K HA 0.289 4.574 4.320 -0.058 0.000 0.255 520 K C -0.606 176.009 176.600 0.025 0.000 0.936 520 K CA -0.820 55.468 56.287 0.002 0.000 0.809 520 K CB 1.314 33.805 32.500 -0.014 0.000 1.131 520 K HN 0.484 nan 8.250 nan 0.000 0.427 521 N N 2.466 121.171 118.700 0.008 0.000 2.513 521 N HA 0.088 4.793 4.740 -0.058 0.000 0.268 521 N C 0.433 175.951 175.510 0.014 0.000 1.180 521 N CA 0.404 53.455 53.050 0.000 0.000 0.948 521 N CB 0.682 39.155 38.487 -0.023 0.000 1.083 521 N HN 0.567 nan 8.380 nan 0.000 0.455 522 M N 1.545 121.152 119.600 0.012 0.000 2.730 522 M HA 0.225 4.670 4.480 -0.058 0.000 0.258 522 M C -0.567 175.745 176.300 0.020 0.000 1.279 522 M CA 0.069 55.402 55.300 0.055 0.000 1.183 522 M CB 0.483 33.159 32.600 0.127 0.000 1.291 522 M HN 0.473 nan 8.290 nan 0.000 0.518 523 L N 0.094 121.262 121.223 -0.093 0.000 2.493 523 L HA 0.431 4.736 4.340 -0.058 0.000 0.265 523 L C -1.359 175.382 176.870 -0.216 0.000 0.954 523 L CA 0.083 54.835 54.840 -0.147 0.000 0.844 523 L CB 2.406 44.308 42.059 -0.263 0.000 1.302 523 L HN -0.177 nan 8.230 nan 0.000 0.405 524 T N 4.320 118.749 114.554 -0.208 0.000 2.809 524 T HA 0.642 4.957 4.350 -0.058 0.000 0.296 524 T C -0.064 174.425 174.700 -0.352 0.000 1.015 524 T CA -0.132 61.796 62.100 -0.287 0.000 0.954 524 T CB 1.261 70.014 68.868 -0.192 0.000 0.950 524 T HN 0.761 nan 8.240 nan 0.000 0.450 525 A N 3.414 125.859 122.820 -0.625 0.000 2.671 525 A HA 0.494 4.779 4.320 -0.058 0.000 0.306 525 A C 0.736 178.068 177.584 -0.420 0.000 1.473 525 A CA -0.386 51.265 52.037 -0.643 0.000 1.155 525 A CB -0.170 18.094 19.000 -1.226 0.000 1.123 525 A HN 0.641 nan 8.150 nan 0.000 0.545 526 S N 1.157 116.736 115.700 -0.201 0.000 2.505 526 S HA 0.496 4.931 4.470 -0.058 0.000 0.276 526 S C 1.419 175.951 174.600 -0.113 0.000 1.274 526 S CA 0.840 58.952 58.200 -0.147 0.000 1.053 526 S CB 0.726 63.881 63.200 -0.075 0.000 0.919 526 S HN 1.897 nan 8.310 nan 0.000 0.490 527 G N 2.304 111.024 108.800 -0.134 0.000 2.213 527 G HA2 -0.144 3.781 3.960 -0.058 0.000 0.236 527 G HA3 -0.144 3.781 3.960 -0.058 0.000 0.236 527 G C 0.146 174.961 174.900 -0.142 0.000 0.991 527 G CA -0.085 44.952 45.100 -0.106 0.000 0.629 527 G HN 1.108 nan 8.290 nan 0.000 0.517 528 A N -0.138 122.553 122.820 -0.214 0.000 2.282 528 A HA 1.060 5.345 4.320 -0.058 0.000 0.319 528 A C 0.342 177.730 177.584 -0.327 0.000 1.121 528 A CA 0.734 52.625 52.037 -0.242 0.000 0.836 528 A CB 1.477 20.304 19.000 -0.289 0.000 1.146 528 A HN 2.155 nan 8.150 nan 0.000 0.494 529 A N -0.063 122.609 122.820 -0.246 0.000 2.539 529 A HA 0.817 5.101 4.320 -0.058 0.000 0.296 529 A C 0.043 177.574 177.584 -0.087 0.000 1.073 529 A CA -0.014 51.889 52.037 -0.224 0.000 0.700 529 A CB 0.917 19.846 19.000 -0.119 0.000 1.296 529 A HN 2.239 nan 8.150 nan 0.000 0.405 530 A N 0.958 123.738 122.820 -0.066 0.000 2.257 530 A HA 0.748 5.033 4.320 -0.058 0.000 0.290 530 A C 0.215 177.817 177.584 0.029 0.000 1.201 530 A CA -0.219 51.870 52.037 0.088 0.000 0.863 530 A CB 0.208 19.242 19.000 0.056 0.000 1.256 530 A HN 0.951 nan 8.150 nan 0.000 0.506 531 N N -1.353 117.360 118.700 0.021 0.000 2.966 531 N HA 0.442 5.147 4.740 -0.058 0.000 0.314 531 N C -0.959 174.553 175.510 0.004 0.000 1.397 531 N CA -0.918 52.141 53.050 0.014 0.000 0.776 531 N CB 0.587 39.086 38.487 0.020 0.000 1.576 531 N HN 0.524 nan 8.380 nan 0.000 0.592 532 N N -0.271 118.442 118.700 0.021 0.000 2.747 532 N HA -0.188 4.517 4.740 -0.058 0.000 0.249 532 N C 0.658 176.165 175.510 -0.005 0.000 1.107 532 N CA 1.247 54.310 53.050 0.022 0.000 0.707 532 N CB -1.620 36.882 38.487 0.025 0.000 1.054 532 N HN 0.994 nan 8.380 nan 0.000 0.555 533 G N 0.032 108.831 108.800 -0.001 0.000 2.596 533 G HA2 -0.461 3.464 3.960 -0.058 0.000 0.304 533 G HA3 -0.461 3.464 3.960 -0.058 0.000 0.304 533 G C 1.006 175.888 174.900 -0.031 0.000 1.189 533 G CA 2.280 47.373 45.100 -0.010 0.000 0.986 533 G HN 0.966 nan 8.290 nan 0.000 0.548 534 T N -0.767 113.762 114.554 -0.043 0.000 3.085 534 T HA 0.207 4.522 4.350 -0.058 0.000 0.263 534 T C 1.941 176.597 174.700 -0.073 0.000 1.127 534 T CA 1.620 63.690 62.100 -0.050 0.000 1.103 534 T CB 0.077 68.920 68.868 -0.042 0.000 0.921 534 T HN 0.461 nan 8.240 nan 0.000 0.510 535 K N 1.949 122.285 120.400 -0.107 0.000 2.148 535 K HA 0.216 4.501 4.320 -0.058 0.000 0.204 535 K C 1.482 178.038 176.600 -0.074 0.000 1.050 535 K CA 0.808 57.021 56.287 -0.123 0.000 0.942 535 K CB -0.976 31.424 32.500 -0.166 0.000 0.724 535 K HN 0.606 nan 8.250 nan 0.000 0.446 536 A N 2.139 124.922 122.820 -0.062 0.000 2.312 536 A HA -0.168 4.117 4.320 -0.058 0.000 0.286 536 A C 0.422 177.948 177.584 -0.097 0.000 1.425 536 A CA 1.129 53.132 52.037 -0.056 0.000 0.748 536 A CB -2.205 16.766 19.000 -0.048 0.000 1.126 536 A HN 0.463 nan 8.150 nan 0.000 0.368 537 T N -0.948 113.534 114.554 -0.119 0.000 2.928 537 T HA 0.756 5.071 4.350 -0.058 0.000 0.284 537 T C -2.333 172.248 174.700 -0.198 0.000 1.008 537 T CA -1.930 60.003 62.100 -0.279 0.000 1.057 537 T CB 1.932 70.686 68.868 -0.191 0.000 1.018 537 T HN 0.288 nan 8.240 nan 0.000 0.493 538 P HA 0.296 nan 4.420 nan 0.000 0.276 538 P C 0.955 178.114 177.300 -0.234 0.000 1.261 538 P CA -0.478 62.407 63.100 -0.359 0.000 0.800 538 P CB 0.215 31.441 31.700 -0.791 0.000 1.066 539 T N -0.459 113.987 114.554 -0.180 0.000 2.684 539 T HA -0.056 4.259 4.350 -0.058 0.000 0.267 539 T C 0.625 175.255 174.700 -0.118 0.000 1.036 539 T CA 1.512 63.544 62.100 -0.113 0.000 1.148 539 T CB -0.418 68.390 68.868 -0.100 0.000 0.863 539 T HN 0.254 nan 8.240 nan 0.000 0.436 540 L N -0.236 120.875 121.223 -0.186 0.000 2.556 540 L HA 0.452 4.756 4.340 -0.058 0.000 0.257 540 L C -1.572 175.192 176.870 -0.177 0.000 0.955 540 L CA -0.615 54.148 54.840 -0.129 0.000 0.850 540 L CB 2.371 44.382 42.059 -0.080 0.000 1.398 540 L HN -0.050 nan 8.230 nan 0.000 0.412 541 Q N 3.205 122.970 119.800 -0.058 0.000 2.325 541 Q HA 0.877 5.182 4.340 -0.058 0.000 0.270 541 Q C -1.732 174.290 176.000 0.037 0.000 1.020 541 Q CA -0.440 55.358 55.803 -0.008 0.000 0.785 541 Q CB 1.867 30.689 28.738 0.139 0.000 1.259 541 Q HN 0.920 nan 8.270 nan 0.000 0.452 542 A N 3.236 126.110 122.820 0.091 0.000 2.594 542 A HA 0.260 4.545 4.320 -0.058 0.000 0.296 542 A C -1.704 176.007 177.584 0.211 0.000 1.056 542 A CA -0.783 51.355 52.037 0.167 0.000 0.693 542 A CB 1.539 20.549 19.000 0.017 0.000 1.278 542 A HN 0.778 nan 8.150 nan 0.000 0.408 543 D N 1.688 122.256 120.400 0.281 0.000 2.398 543 D HA 0.342 4.947 4.640 -0.058 0.000 0.250 543 D C 0.664 177.053 176.300 0.148 0.000 1.287 543 D CA 0.040 54.134 54.000 0.157 0.000 0.992 543 D CB 0.104 40.927 40.800 0.038 0.000 1.071 543 D HN 0.550 nan 8.370 nan 0.000 0.514 544 L N 1.676 122.993 121.223 0.158 0.000 2.966 544 L HA 0.482 4.787 4.340 -0.058 0.000 0.262 544 L C -0.380 176.658 176.870 0.281 0.000 1.165 544 L CA -0.190 54.788 54.840 0.231 0.000 0.978 544 L CB -0.346 41.783 42.059 0.116 0.000 1.337 544 L HN 0.167 nan 8.230 nan 0.000 0.563 545 L N -0.728 120.611 121.223 0.193 0.000 2.491 545 L HA 0.852 5.157 4.340 -0.058 0.000 0.254 545 L C 0.832 177.745 176.870 0.073 0.000 1.048 545 L CA -0.564 54.366 54.840 0.150 0.000 0.855 545 L CB 1.475 43.637 42.059 0.172 0.000 1.466 545 L HN 0.190 nan 8.230 nan 0.000 0.409 546 G N 1.159 109.980 108.800 0.035 0.000 2.591 546 G HA2 -0.265 3.660 3.960 -0.058 0.000 0.278 546 G HA3 -0.265 3.660 3.960 -0.058 0.000 0.278 546 G C -0.446 174.405 174.900 -0.082 0.000 1.293 546 G CA 0.410 45.487 45.100 -0.039 0.000 0.930 546 G HN 0.972 nan 8.290 nan 0.000 0.562 547 D N -0.447 119.833 120.400 -0.200 0.000 2.356 547 D HA 0.164 4.769 4.640 -0.058 0.000 0.258 547 D C 1.871 178.088 176.300 -0.139 0.000 1.279 547 D CA 0.413 54.282 54.000 -0.219 0.000 1.016 547 D CB -0.456 40.127 40.800 -0.362 0.000 1.107 547 D HN 0.909 nan 8.370 nan 0.000 0.544 548 W N -1.124 120.108 121.300 -0.115 0.000 2.421 548 W HA -0.005 4.620 4.660 -0.059 0.000 0.270 548 W C 0.035 176.514 176.519 -0.066 0.000 1.233 548 W CA -0.456 56.825 57.345 -0.106 0.000 1.226 548 W CB -0.818 28.561 29.460 -0.137 0.000 1.121 548 W HN -0.011 nan 8.180 nan 0.000 0.579 549 R N 2.348 122.428 120.500 -0.699 0.000 2.811 549 R HA 0.023 4.328 4.340 -0.058 0.000 0.265 549 R C 0.205 176.478 176.300 -0.045 0.000 1.026 549 R CA 0.471 56.297 56.100 -0.457 0.000 1.142 549 R CB 0.238 30.166 30.300 -0.620 0.000 1.027 549 R HN 0.162 nan 8.270 nan 0.000 0.465 550 E N 1.244 121.543 120.200 0.166 0.000 2.231 550 E HA 0.171 4.486 4.350 -0.058 0.000 0.277 550 E C -0.621 176.160 176.600 0.302 0.000 0.999 550 E CA -0.668 55.887 56.400 0.258 0.000 0.827 550 E CB 1.227 31.138 29.700 0.351 0.000 1.101 550 E HN 0.333 nan 8.360 nan 0.000 0.393 551 E N 0.857 121.207 120.200 0.251 0.000 2.319 551 E HA 0.258 4.573 4.350 -0.058 0.000 0.268 551 E C -0.892 175.794 176.600 0.143 0.000 1.050 551 E CA -0.482 56.091 56.400 0.287 0.000 0.878 551 E CB 1.348 31.201 29.700 0.255 0.000 1.066 551 E HN 0.165 nan 8.360 nan 0.000 0.406 552 V N 1.654 121.603 119.914 0.057 0.000 2.513 552 V HA 0.479 4.564 4.120 -0.058 0.000 0.299 552 V C -0.426 175.535 176.094 -0.221 0.000 1.035 552 V CA -1.018 61.066 62.300 -0.359 0.000 0.889 552 V CB 1.650 32.826 31.823 -1.079 0.000 0.988 552 V HN 0.365 nan 8.190 nan 0.000 0.440 553 V N 3.161 122.881 119.914 -0.323 0.000 2.409 553 V HA 0.506 4.591 4.120 -0.058 0.000 0.291 553 V C -0.951 174.997 176.094 -0.243 0.000 1.020 553 V CA -0.439 61.772 62.300 -0.147 0.000 0.848 553 V CB 1.709 33.479 31.823 -0.088 0.000 0.990 553 V HN 0.844 nan 8.190 nan 0.000 0.430 554 W N 4.430 125.731 121.300 0.001 0.000 2.839 554 W HA 0.523 5.148 4.660 -0.059 0.000 0.334 554 W C 0.237 176.695 176.519 -0.101 0.000 1.064 554 W CA -1.074 56.232 57.345 -0.065 0.000 1.236 554 W CB 2.253 31.673 29.460 -0.065 0.000 1.405 554 W HN 0.700 nan 8.180 nan 0.000 0.478 555 R N 0.381 120.942 120.500 0.101 0.000 2.734 555 R HA 0.305 4.610 4.340 -0.058 0.000 0.266 555 R C 0.757 177.047 176.300 -0.015 0.000 1.044 555 R CA -0.058 56.029 56.100 -0.021 0.000 1.128 555 R CB 0.087 30.345 30.300 -0.071 0.000 1.010 555 R HN 0.365 nan 8.270 nan 0.000 0.461 556 T N -1.056 113.466 114.554 -0.055 0.000 2.802 556 T HA 0.020 4.335 4.350 -0.058 0.000 0.305 556 T C 0.950 175.628 174.700 -0.037 0.000 1.053 556 T CA -0.306 61.757 62.100 -0.061 0.000 1.058 556 T CB 0.779 69.613 68.868 -0.056 0.000 0.988 556 T HN 0.739 nan 8.240 nan 0.000 0.539 557 E N 0.907 121.081 120.200 -0.043 0.000 2.058 557 E HA -0.179 4.136 4.350 -0.058 0.000 0.194 557 E C 1.521 178.126 176.600 0.008 0.000 0.997 557 E CA 1.557 57.941 56.400 -0.028 0.000 0.801 557 E CB -0.112 29.567 29.700 -0.036 0.000 0.746 557 E HN 0.887 nan 8.360 nan 0.000 0.450 558 D N -0.515 119.896 120.400 0.017 0.000 2.319 558 D HA -0.001 4.604 4.640 -0.058 0.000 0.230 558 D C -0.027 176.329 176.300 0.094 0.000 1.094 558 D CA 0.236 54.265 54.000 0.049 0.000 0.856 558 D CB 0.135 40.957 40.800 0.036 0.000 0.915 558 D HN -0.145 nan 8.370 nan 0.000 0.517 559 S N -1.013 114.736 115.700 0.082 0.000 3.473 559 S HA -0.259 4.176 4.470 -0.058 0.000 0.339 559 S C 1.284 176.003 174.600 0.199 0.000 1.148 559 S CA 0.922 59.198 58.200 0.127 0.000 0.969 559 S CB -2.321 61.042 63.200 0.272 0.000 0.936 559 S HN 0.672 nan 8.310 nan 0.000 0.530 560 S N -0.720 115.043 115.700 0.104 0.000 2.527 560 S HA 0.612 5.047 4.470 -0.058 0.000 0.222 560 S C 0.513 175.127 174.600 0.023 0.000 0.985 560 S CA 0.379 58.632 58.200 0.089 0.000 0.921 560 S CB 0.299 63.528 63.200 0.048 0.000 0.772 560 S HN 1.481 nan 8.310 nan 0.000 0.529 561 A N 0.229 123.029 122.820 -0.034 0.000 2.612 561 A HA 0.689 4.974 4.320 -0.058 0.000 0.293 561 A C -1.361 176.130 177.584 -0.156 0.000 1.075 561 A CA -0.854 51.114 52.037 -0.115 0.000 0.680 561 A CB 0.814 19.753 19.000 -0.101 0.000 1.279 561 A HN 0.324 nan 8.150 nan 0.000 0.411 562 L N 1.173 122.271 121.223 -0.209 0.000 2.322 562 L HA 0.606 4.911 4.340 -0.058 0.000 0.279 562 L C 0.137 176.918 176.870 -0.149 0.000 1.036 562 L CA -0.566 54.169 54.840 -0.175 0.000 0.807 562 L CB 1.690 43.621 42.059 -0.213 0.000 1.226 562 L HN 0.743 nan 8.230 nan 0.000 0.433 563 R N 4.018 124.464 120.500 -0.089 0.000 2.310 563 R HA 0.528 4.833 4.340 -0.058 0.000 0.324 563 R C -0.967 175.333 176.300 0.000 0.000 0.955 563 R CA -0.583 55.438 56.100 -0.133 0.000 0.830 563 R CB 1.670 31.784 30.300 -0.309 0.000 1.154 563 R HN 0.520 nan 8.270 nan 0.000 0.458 564 I N 4.191 124.743 120.570 -0.030 0.000 2.291 564 I HA 0.196 4.331 4.170 -0.058 0.000 0.290 564 I C -0.543 175.705 176.117 0.218 0.000 1.050 564 I CA -0.572 60.799 61.300 0.119 0.000 1.245 564 I CB 0.320 38.411 38.000 0.153 0.000 1.405 564 I HN 0.391 nan 8.210 nan 0.000 0.478 565 Y N 4.336 124.853 120.300 0.361 0.000 2.350 565 Y HA 0.304 4.819 4.550 -0.059 0.000 0.340 565 Y C 0.828 177.066 175.900 0.563 0.000 1.006 565 Y CA -0.009 58.407 58.100 0.527 0.000 1.166 565 Y CB 1.551 40.288 38.460 0.461 0.000 1.168 565 Y HN 0.416 nan 8.280 nan 0.000 0.502 566 T N 2.432 117.396 114.554 0.683 0.000 2.885 566 T HA 0.241 4.556 4.350 -0.058 0.000 0.285 566 T C -0.143 174.581 174.700 0.039 0.000 1.019 566 T CA -0.551 61.752 62.100 0.338 0.000 1.010 566 T CB 1.040 69.982 68.868 0.123 0.000 1.022 566 T HN 0.662 nan 8.240 nan 0.000 0.466 567 T N 1.366 115.567 114.554 -0.587 0.000 2.900 567 T HA 0.304 4.619 4.350 -0.058 0.000 0.307 567 T C 1.300 175.400 174.700 -0.999 0.000 1.065 567 T CA 0.354 61.714 62.100 -1.232 0.000 1.105 567 T CB 0.362 68.222 68.868 -1.680 0.000 0.979 567 T HN 0.824 nan 8.240 nan 0.000 0.544 568 T N 1.725 115.642 114.554 -1.062 0.000 3.145 568 T HA 0.356 4.671 4.350 -0.058 0.000 0.281 568 T C 0.440 174.339 174.700 -1.334 0.000 1.003 568 T CA -0.350 60.769 62.100 -1.636 0.000 0.901 568 T CB -0.386 68.040 68.868 -0.737 0.000 1.112 568 T HN 0.482 nan 8.240 nan 0.000 0.535 569 I N 3.594 123.611 120.570 -0.922 0.000 2.379 569 I HA 0.319 4.454 4.170 -0.058 0.000 0.290 569 I C -2.338 173.563 176.117 -0.359 0.000 1.063 569 I CA -2.414 58.583 61.300 -0.505 0.000 1.351 569 I CB 0.782 38.548 38.000 -0.390 0.000 1.410 569 I HN 0.001 nan 8.210 nan 0.000 0.505 570 P HA 0.120 nan 4.420 nan 0.000 0.272 570 P C -0.446 176.853 177.300 -0.002 0.000 1.223 570 P CA -0.287 62.856 63.100 0.072 0.000 0.784 570 P CB 0.799 32.538 31.700 0.064 0.000 0.923 571 T N -0.379 114.183 114.554 0.014 0.000 2.900 571 T HA 0.246 4.561 4.350 -0.058 0.000 0.295 571 T C 0.644 175.370 174.700 0.044 0.000 1.044 571 T CA -0.579 61.572 62.100 0.084 0.000 0.995 571 T CB 0.897 69.870 68.868 0.175 0.000 1.072 571 T HN 0.508 nan 8.240 nan 0.000 0.473 572 E N 2.037 122.232 120.200 -0.008 0.000 2.479 572 E HA 0.073 4.388 4.350 -0.058 0.000 0.193 572 E C -0.136 176.306 176.600 -0.263 0.000 1.049 572 E CA -0.090 56.211 56.400 -0.165 0.000 0.870 572 E CB 0.041 29.601 29.700 -0.233 0.000 0.944 572 E HN 0.579 nan 8.360 nan 0.000 0.492 573 H N 1.676 120.798 119.070 0.087 0.000 2.527 573 H HA 0.310 4.831 4.556 -0.058 0.000 0.321 573 H C -0.605 174.755 175.328 0.052 0.000 1.087 573 H CA -0.552 55.516 56.048 0.033 0.000 1.337 573 H CB 1.303 31.064 29.762 -0.001 0.000 1.440 573 H HN 0.036 nan 8.280 nan 0.000 0.490 574 R N 4.011 124.477 120.500 -0.056 0.000 2.295 574 R HA 0.446 4.751 4.340 -0.058 0.000 0.324 574 R C -1.295 174.857 176.300 -0.247 0.000 0.968 574 R CA -0.544 55.454 56.100 -0.171 0.000 0.837 574 R CB 0.399 30.450 30.300 -0.415 0.000 1.133 574 R HN 0.505 nan 8.270 nan 0.000 0.450 575 L N 4.403 125.526 121.223 -0.167 0.000 2.401 575 L HA 0.431 4.736 4.340 -0.058 0.000 0.266 575 L C -0.802 176.154 176.870 0.142 0.000 0.991 575 L CA -1.243 53.486 54.840 -0.185 0.000 0.818 575 L CB 1.763 43.462 42.059 -0.599 0.000 1.321 575 L HN 0.551 nan 8.230 nan 0.000 0.413 576 Y N 0.543 120.989 120.300 0.244 0.000 2.811 576 Y HA -0.072 4.443 4.550 -0.058 0.000 0.334 576 Y C 1.363 177.321 175.900 0.098 0.000 1.247 576 Y CA 0.509 58.670 58.100 0.101 0.000 1.526 576 Y CB 0.266 38.679 38.460 -0.077 0.000 1.284 576 Y HN 0.477 nan 8.280 nan 0.000 0.586 577 T N 4.587 119.275 114.554 0.223 0.000 2.849 577 T HA -0.062 4.253 4.350 -0.058 0.000 0.289 577 T C 1.310 176.035 174.700 0.041 0.000 1.010 577 T CA -0.168 61.984 62.100 0.087 0.000 1.161 577 T CB 0.065 68.911 68.868 -0.037 0.000 0.989 577 T HN 0.686 nan 8.240 nan 0.000 0.523 578 L N 4.634 125.812 121.223 -0.075 0.000 2.187 578 L HA -0.120 4.185 4.340 -0.058 0.000 0.213 578 L C 2.471 179.270 176.870 -0.118 0.000 1.100 578 L CA 0.930 55.572 54.840 -0.330 0.000 0.765 578 L CB -0.399 40.992 42.059 -1.113 0.000 0.904 578 L HN 0.690 nan 8.230 nan 0.000 0.437 579 M N -1.353 118.260 119.600 0.021 0.000 2.700 579 M HA -0.098 4.347 4.480 -0.058 0.000 0.249 579 M C 1.269 177.696 176.300 0.212 0.000 1.082 579 M CA 1.279 56.689 55.300 0.184 0.000 1.077 579 M CB -1.057 31.661 32.600 0.197 0.000 1.477 579 M HN 0.220 nan 8.290 nan 0.000 0.529 580 H N -1.422 117.725 119.070 0.128 0.000 2.652 580 H HA 0.242 4.763 4.556 -0.059 0.000 0.274 580 H C -0.319 175.040 175.328 0.052 0.000 1.021 580 H CA -0.559 55.529 56.048 0.067 0.000 1.187 580 H CB 0.068 29.842 29.762 0.020 0.000 1.505 580 H HN 0.327 nan 8.280 nan 0.000 0.530 581 D N 2.263 122.800 120.400 0.229 0.000 2.348 581 D HA 0.040 4.645 4.640 -0.058 0.000 0.253 581 D C -1.215 175.189 176.300 0.173 0.000 1.161 581 D CA -1.683 52.450 54.000 0.222 0.000 0.876 581 D CB 1.877 42.852 40.800 0.291 0.000 1.160 581 D HN -0.004 nan 8.370 nan 0.000 0.459 582 P HA -0.203 nan 4.420 nan 0.000 0.216 582 P C 1.338 178.662 177.300 0.040 0.000 1.153 582 P CA 0.790 63.882 63.100 -0.013 0.000 0.858 582 P CB 0.218 31.887 31.700 -0.052 0.000 0.789 583 V N -1.546 118.436 119.914 0.113 0.000 2.488 583 V HA -0.192 3.893 4.120 -0.058 0.000 0.246 583 V C 2.629 178.796 176.094 0.122 0.000 1.046 583 V CA 1.278 63.658 62.300 0.134 0.000 1.053 583 V CB -1.345 30.572 31.823 0.156 0.000 0.679 583 V HN -0.041 nan 8.190 nan 0.000 0.458 584 Y N 1.447 121.770 120.300 0.038 0.000 2.145 584 Y HA -0.276 4.239 4.550 -0.057 0.000 0.286 584 Y C 2.777 178.635 175.900 -0.069 0.000 1.145 584 Y CA 2.321 60.418 58.100 -0.005 0.000 1.148 584 Y CB -0.096 38.404 38.460 0.066 0.000 0.981 584 Y HN 0.130 nan 8.280 nan 0.000 0.507 585 R N 0.814 121.463 120.500 0.250 0.000 2.083 585 R HA -0.174 4.131 4.340 -0.058 0.000 0.237 585 R C 2.085 178.406 176.300 0.035 0.000 1.137 585 R CA 2.206 58.425 56.100 0.198 0.000 0.951 585 R CB -1.116 29.352 30.300 0.279 0.000 0.851 585 R HN 0.530 nan 8.270 nan 0.000 0.434 586 L N -0.589 120.642 121.223 0.014 0.000 2.042 586 L HA -0.075 4.230 4.340 -0.058 0.000 0.210 586 L C 2.471 179.013 176.870 -0.547 0.000 1.076 586 L CA 1.577 56.371 54.840 -0.076 0.000 0.749 586 L CB -1.156 40.942 42.059 0.065 0.000 0.893 586 L HN 0.498 nan 8.230 nan 0.000 0.432 587 G N 0.638 108.952 108.800 -0.809 0.000 2.503 587 G HA2 -0.261 3.664 3.960 -0.058 0.000 0.221 587 G HA3 -0.261 3.664 3.960 -0.058 0.000 0.221 587 G C 1.498 175.463 174.900 -1.557 0.000 1.131 587 G CA 0.772 44.759 45.100 -1.855 0.000 0.756 587 G HN 0.214 nan 8.290 nan 0.000 0.572 588 I N 1.615 121.673 120.570 -0.854 0.000 2.353 588 I HA -0.042 4.092 4.170 -0.058 0.000 0.248 588 I C 3.234 179.135 176.117 -0.360 0.000 1.119 588 I CA 0.993 61.966 61.300 -0.546 0.000 1.417 588 I CB -1.379 36.417 38.000 -0.340 0.000 1.078 588 I HN 0.259 nan 8.210 nan 0.000 0.421 589 A N 1.536 124.204 122.820 -0.255 0.000 1.940 589 A HA -0.199 4.086 4.320 -0.058 0.000 0.219 589 A C 2.037 179.583 177.584 -0.063 0.000 1.176 589 A CA 1.630 53.624 52.037 -0.070 0.000 0.631 589 A CB -1.036 17.994 19.000 0.049 0.000 0.814 589 A HN 0.737 nan 8.150 nan 0.000 0.446 590 W N -1.036 120.213 121.300 -0.086 0.000 3.278 590 W HA 0.248 4.876 4.660 -0.052 0.000 0.308 590 W C 1.282 177.727 176.519 -0.123 0.000 1.253 590 W CA 0.303 57.587 57.345 -0.101 0.000 1.759 590 W CB -0.490 28.927 29.460 -0.071 0.000 1.093 590 W HN 0.481 nan 8.180 nan 0.000 0.648 591 Q N 2.867 122.653 119.800 -0.023 0.000 2.061 591 Q HA -0.276 4.029 4.340 -0.058 0.000 0.204 591 Q C 2.356 178.410 176.000 0.090 0.000 0.984 591 Q CA 2.628 58.447 55.803 0.027 0.000 0.846 591 Q CB -0.466 28.202 28.738 -0.117 0.000 0.902 591 Q HN 0.350 nan 8.270 nan 0.000 0.421 592 N N 1.281 119.951 118.700 -0.049 0.000 2.289 592 N HA -0.154 4.551 4.740 -0.058 0.000 0.184 592 N C 0.960 176.466 175.510 -0.007 0.000 1.016 592 N CA 0.862 53.862 53.050 -0.083 0.000 0.872 592 N CB -0.866 37.381 38.487 -0.400 0.000 0.973 592 N HN 0.458 nan 8.380 nan 0.000 0.433 593 I N -2.198 118.388 120.570 0.027 0.000 2.692 593 I HA 0.339 4.474 4.170 -0.058 0.000 0.284 593 I C 1.264 177.411 176.117 0.049 0.000 1.159 593 I CA -0.281 61.048 61.300 0.049 0.000 1.423 593 I CB 0.735 38.782 38.000 0.079 0.000 1.380 593 I HN 0.295 nan 8.210 nan 0.000 0.580 594 A N 4.698 127.525 122.820 0.012 0.000 5.328 594 A HA -0.317 3.967 4.320 -0.058 0.000 0.346 594 A C 0.139 177.696 177.584 -0.046 0.000 1.675 594 A CA 1.775 53.736 52.037 -0.127 0.000 0.717 594 A CB -1.984 16.995 19.000 -0.036 0.000 1.467 594 A HN 0.894 nan 8.150 nan 0.000 0.409 595 Y N 1.879 122.189 120.300 0.017 0.000 2.535 595 Y HA 0.379 4.895 4.550 -0.056 0.000 0.349 595 Y C 0.416 176.347 175.900 0.051 0.000 0.992 595 Y CA -1.082 57.027 58.100 0.014 0.000 1.248 595 Y CB -0.522 37.951 38.460 0.022 0.000 1.124 595 Y HN 0.445 nan 8.280 nan 0.000 0.520 596 N N 3.707 122.575 118.700 0.280 0.000 2.374 596 N HA -0.041 4.664 4.740 -0.058 0.000 0.269 596 N C -0.018 175.700 175.510 0.346 0.000 1.310 596 N CA 0.209 53.446 53.050 0.311 0.000 0.877 596 N CB 0.295 38.996 38.487 0.356 0.000 1.096 596 N HN 0.414 nan 8.380 nan 0.000 0.484 597 Q N 2.580 122.472 119.800 0.153 0.000 2.226 597 Q HA 0.496 4.801 4.340 -0.058 0.000 0.256 597 Q C -2.222 173.420 176.000 -0.596 0.000 0.962 597 Q CA -1.883 53.841 55.803 -0.132 0.000 0.887 597 Q CB 0.912 29.571 28.738 -0.132 0.000 1.282 597 Q HN 0.412 nan 8.270 nan 0.000 0.449 598 P HA 0.227 nan 4.420 nan 0.000 0.274 598 P C -2.545 174.383 177.300 -0.620 0.000 1.231 598 P CA -1.412 60.957 63.100 -1.219 0.000 0.790 598 P CB 0.022 31.133 31.700 -0.982 0.000 0.951 599 P HA 0.308 nan 4.420 nan 0.000 0.282 599 P C -0.808 176.243 177.300 -0.414 0.000 1.249 599 P CA 0.040 62.733 63.100 -0.677 0.000 0.806 599 P CB 0.665 31.684 31.700 -1.135 0.000 0.984 600 H N -0.796 118.262 119.070 -0.019 0.000 2.710 600 H HA 0.516 5.037 4.556 -0.059 0.000 0.361 600 H C 0.353 175.840 175.328 0.264 0.000 1.175 600 H CA -0.209 55.951 56.048 0.187 0.000 1.206 600 H CB 1.444 31.300 29.762 0.157 0.000 1.750 600 H HN 0.348 nan 8.280 nan 0.000 0.553 601 T N -1.681 113.101 114.554 0.380 0.000 2.943 601 T HA 0.188 4.503 4.350 -0.058 0.000 0.284 601 T C 1.336 176.005 174.700 -0.053 0.000 1.015 601 T CA -0.252 61.867 62.100 0.032 0.000 1.042 601 T CB 1.468 69.995 68.868 -0.569 0.000 1.055 601 T HN 0.670 nan 8.240 nan 0.000 0.500 602 S N 1.041 116.733 115.700 -0.014 0.000 2.368 602 S HA 0.013 4.447 4.470 -0.058 0.000 0.224 602 S C 0.628 175.302 174.600 0.123 0.000 1.029 602 S CA 0.084 58.350 58.200 0.110 0.000 0.988 602 S CB -1.065 62.251 63.200 0.194 0.000 0.838 602 S HN 0.794 nan 8.310 nan 0.000 0.462 603 F N -0.134 119.894 119.950 0.130 0.000 2.403 603 F HA 0.696 5.189 4.527 -0.058 0.000 0.326 603 F C -0.218 175.699 175.800 0.195 0.000 1.081 603 F CA -2.360 55.720 58.000 0.135 0.000 1.041 603 F CB 0.155 39.197 39.000 0.069 0.000 1.234 603 F HN 0.012 nan 8.300 nan 0.000 0.503 604 F N 3.903 123.967 119.950 0.191 0.000 2.519 604 F HA 0.300 4.792 4.527 -0.059 0.000 0.375 604 F C -0.801 175.118 175.800 0.198 0.000 1.084 604 F CA -0.798 57.286 58.000 0.140 0.000 1.147 604 F CB 0.109 39.204 39.000 0.159 0.000 1.088 604 F HN 0.553 nan 8.300 nan 0.000 0.555 605 L N 7.550 128.493 121.223 -0.467 0.000 2.277 605 L HA 0.757 5.062 4.340 -0.058 0.000 0.284 605 L C -0.071 176.389 176.870 -0.683 0.000 1.028 605 L CA 0.069 54.584 54.840 -0.542 0.000 0.835 605 L CB 0.255 41.880 42.059 -0.724 0.000 1.215 605 L HN 0.865 nan 8.230 nan 0.000 0.425 606 G N 2.687 110.940 108.800 -0.912 0.000 2.313 606 G HA2 0.021 3.946 3.960 -0.058 0.000 0.296 606 G HA3 0.021 3.946 3.960 -0.058 0.000 0.296 606 G C -1.806 172.893 174.900 -0.335 0.000 1.356 606 G CA -0.949 43.797 45.100 -0.590 0.000 0.833 606 G HN 0.508 nan 8.290 nan 0.000 0.552 607 D N -0.420 120.001 120.400 0.035 0.000 2.531 607 D HA 0.424 5.029 4.640 -0.058 0.000 0.239 607 D C 1.457 177.897 176.300 0.234 0.000 1.144 607 D CA 2.487 56.551 54.000 0.107 0.000 0.869 607 D CB 0.225 41.095 40.800 0.117 0.000 1.160 607 D HN 1.852 nan 8.370 nan 0.000 0.484 608 G N 3.500 112.395 108.800 0.157 0.000 2.143 608 G HA2 -0.299 3.626 3.960 -0.058 0.000 0.248 608 G HA3 -0.299 3.626 3.960 -0.058 0.000 0.248 608 G C 0.539 175.608 174.900 0.282 0.000 0.991 608 G CA 0.388 45.605 45.100 0.195 0.000 0.689 608 G HN 0.731 nan 8.290 nan 0.000 0.522 609 M N -0.010 119.731 119.600 0.234 0.000 2.249 609 M HA 0.645 5.090 4.480 -0.058 0.000 0.340 609 M C 0.736 177.124 176.300 0.146 0.000 1.166 609 M CA 0.275 55.715 55.300 0.234 0.000 1.115 609 M CB 0.589 33.127 32.600 -0.105 0.000 1.606 609 M HN 1.049 nan 8.290 nan 0.000 0.448 610 A N 2.578 125.501 122.820 0.172 0.000 2.462 610 A HA 0.154 4.439 4.320 -0.058 0.000 0.243 610 A C 0.016 177.616 177.584 0.026 0.000 1.076 610 A CA -0.367 51.725 52.037 0.091 0.000 0.773 610 A CB -0.101 18.958 19.000 0.098 0.000 1.010 610 A HN 0.916 nan 8.150 nan 0.000 0.493 611 E N 0.896 121.096 120.200 0.001 0.000 2.708 611 E HA -0.007 4.308 4.350 -0.058 0.000 0.260 611 E C 0.498 177.046 176.600 -0.087 0.000 0.937 611 E CA 0.576 56.952 56.400 -0.040 0.000 0.953 611 E CB 0.260 29.950 29.700 -0.016 0.000 0.915 611 E HN 0.706 nan 8.360 nan 0.000 0.487 612 Q N 4.564 124.250 119.800 -0.190 0.000 2.364 612 Q HA 0.206 4.511 4.340 -0.058 0.000 0.267 612 Q C -2.115 173.754 176.000 -0.219 0.000 0.999 612 Q CA -1.527 54.042 55.803 -0.390 0.000 0.886 612 Q CB 0.166 28.430 28.738 -0.790 0.000 1.243 612 Q HN 0.165 nan 8.270 nan 0.000 0.415 613 P HA -0.041 nan 4.420 nan 0.000 0.268 613 P C -0.900 176.302 177.300 -0.163 0.000 1.205 613 P CA -0.046 62.974 63.100 -0.134 0.000 0.771 613 P CB 0.679 32.317 31.700 -0.103 0.000 0.858 614 K N 4.516 124.839 120.400 -0.128 0.000 2.416 614 K HA 0.111 4.396 4.320 -0.058 0.000 0.283 614 K C -1.884 174.483 176.600 -0.387 0.000 1.037 614 K CA -1.297 54.783 56.287 -0.345 0.000 0.995 614 K CB -0.086 32.308 32.500 -0.177 0.000 0.938 614 K HN 0.359 nan 8.250 nan 0.000 0.475 615 P HA -0.016 nan 4.420 nan 0.000 0.268 615 P C -0.703 176.453 177.300 -0.240 0.000 1.204 615 P CA -0.155 62.747 63.100 -0.330 0.000 0.768 615 P CB 0.387 31.885 31.700 -0.337 0.000 0.842 616 N N 3.965 122.582 118.700 -0.139 0.000 2.555 616 N HA 0.258 4.963 4.740 -0.058 0.000 0.244 616 N C -0.356 175.115 175.510 -0.066 0.000 1.114 616 N CA -0.182 52.819 53.050 -0.082 0.000 0.963 616 N CB -0.631 37.833 38.487 -0.038 0.000 1.276 616 N HN 0.405 nan 8.380 nan 0.000 0.510 617 M N 1.234 120.784 119.600 -0.083 0.000 2.618 617 M HA 0.565 5.010 4.480 -0.058 0.000 0.281 617 M C -1.604 174.699 176.300 0.005 0.000 1.267 617 M CA -1.125 54.118 55.300 -0.094 0.000 0.845 617 M CB 2.230 34.691 32.600 -0.233 0.000 1.732 617 M HN 0.123 nan 8.290 nan 0.000 0.461 618 Y N -1.494 118.775 120.300 -0.052 0.000 2.553 618 Y HA 0.891 5.406 4.550 -0.059 0.000 0.347 618 Y C -0.758 175.128 175.900 -0.024 0.000 1.019 618 Y CA -0.706 57.369 58.100 -0.040 0.000 1.032 618 Y CB 1.251 39.706 38.460 -0.008 0.000 1.284 618 Y HN 0.952 nan 8.280 nan 0.000 0.466 619 T N 0.023 114.615 114.554 0.063 0.000 2.944 619 T HA 0.737 5.052 4.350 -0.058 0.000 0.284 619 T C -2.474 172.360 174.700 0.223 0.000 1.010 619 T CA -1.929 60.190 62.100 0.031 0.000 1.025 619 T CB 1.307 70.189 68.868 0.023 0.000 1.079 619 T HN 0.585 nan 8.240 nan 0.000 0.516 620 P HA 0.000 nan 4.420 nan 0.000 0.216 620 P CA 0.000 63.198 63.100 0.164 0.000 0.800 620 P CB 0.000 31.771 31.700 0.119 0.000 0.726