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 1ebu_1_C DATA FIRST_RESID 2 DATA SEQUENCE STKVVNVAVI GAGVVGSAFL DQLLAMKSTI TYNLVLLAEA ERSLISKDFS DATA SEQUENCE PLNVGSDWKA ALAASTTKTL PLDDLIAHLK TSPKPVILVD NTSSAYIAGF DATA SEQUENCE YTKFVENGIS IATPNKKAFS SDLATWKALF SNKPTNGFVY HEATVGAGLP DATA SEQUENCE IISFLREIIQ TGDEVEKIEG IFSGTLSYIF NEFSTSQAND VKFSDVVKVA DATA SEQUENCE KKLGYTEPDP RDDLNGLDVA RKVTIVGRIS GVEVESPTSF PVQSLIPKPL DATA SEQUENCE ESVKSADEFL EKLSDYDKDL TQLKKEAATE NKVLRFIGKV DVATKSVSVG DATA SEQUENCE IEKYDYSHPF ASLKGSDNVI SIKTKRYTNP VVIQGAGAGA AVTAAGVLGD DATA SEQUENCE VIKIAQRL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 3 T N 0.275 114.808 114.554 -0.034 0.000 2.807 3 T HA 0.614 4.964 4.350 -0.000 0.000 0.279 3 T C 0.483 175.140 174.700 -0.072 0.000 0.993 3 T CA -0.850 61.221 62.100 -0.048 0.000 0.970 3 T CB 1.811 70.647 68.868 -0.053 0.000 0.950 3 T HN 0.278 nan 8.240 nan 0.000 0.441 4 K N 1.524 121.886 120.400 -0.064 0.000 2.418 4 K HA 0.240 4.560 4.320 -0.000 0.000 0.195 4 K C 0.108 176.645 176.600 -0.106 0.000 1.035 4 K CA 0.212 56.456 56.287 -0.071 0.000 1.003 4 K CB 0.176 32.652 32.500 -0.040 0.000 0.793 4 K HN 0.594 nan 8.250 nan 0.000 0.494 5 V N 0.676 120.526 119.914 -0.107 0.000 2.656 5 V HA 0.397 4.517 4.120 -0.000 0.000 0.307 5 V C -0.781 175.229 176.094 -0.140 0.000 1.051 5 V CA -0.972 61.257 62.300 -0.118 0.000 0.893 5 V CB 2.340 34.127 31.823 -0.060 0.000 0.999 5 V HN -0.241 nan 8.190 nan 0.000 0.426 6 V N 4.849 124.653 119.914 -0.183 0.000 2.711 6 V HA 0.483 4.603 4.120 -0.000 0.000 0.304 6 V C -0.632 175.425 176.094 -0.062 0.000 1.097 6 V CA -0.564 61.648 62.300 -0.146 0.000 0.906 6 V CB 2.330 34.014 31.823 -0.230 0.000 1.015 6 V HN 1.002 nan 8.190 nan 0.000 0.427 7 N N 4.418 123.124 118.700 0.010 0.000 2.434 7 N HA 0.549 5.289 4.740 -0.000 0.000 0.272 7 N C -0.866 174.706 175.510 0.103 0.000 1.040 7 N CA -0.494 52.610 53.050 0.090 0.000 0.956 7 N CB 1.935 40.523 38.487 0.168 0.000 1.108 7 N HN 0.467 nan 8.380 nan 0.000 0.481 8 V N 1.612 121.602 119.914 0.126 0.000 2.439 8 V HA 0.596 4.716 4.120 -0.000 0.000 0.282 8 V C 0.065 176.223 176.094 0.106 0.000 1.039 8 V CA -0.725 61.653 62.300 0.129 0.000 0.913 8 V CB 1.147 33.079 31.823 0.181 0.000 0.983 8 V HN 0.732 nan 8.190 nan 0.000 0.460 9 A N 4.968 127.831 122.820 0.073 0.000 2.291 9 A HA 0.805 5.125 4.320 -0.000 0.000 0.311 9 A C -0.787 176.797 177.584 0.000 0.000 1.224 9 A CA -0.471 51.598 52.037 0.053 0.000 0.821 9 A CB 1.229 20.270 19.000 0.068 0.000 1.172 9 A HN 0.627 nan 8.150 nan 0.000 0.494 10 V N 3.798 123.715 119.914 0.005 0.000 2.513 10 V HA 0.497 4.617 4.120 -0.000 0.000 0.299 10 V C -0.336 175.735 176.094 -0.039 0.000 1.035 10 V CA -0.324 61.953 62.300 -0.040 0.000 0.889 10 V CB 1.684 33.501 31.823 -0.010 0.000 0.988 10 V HN 0.758 nan 8.190 nan 0.000 0.440 11 I N 3.641 124.173 120.570 -0.064 0.000 2.410 11 I HA 0.770 4.940 4.170 -0.000 0.000 0.286 11 I C 0.334 176.430 176.117 -0.036 0.000 1.009 11 I CA -0.269 61.015 61.300 -0.027 0.000 1.111 11 I CB 1.742 39.737 38.000 -0.007 0.000 1.262 11 I HN 0.872 nan 8.210 nan 0.000 0.443 12 G N 4.422 113.212 108.800 -0.016 0.000 3.226 12 G HA2 0.245 4.205 3.960 -0.000 0.000 0.685 12 G HA3 0.245 4.205 3.960 -0.000 0.000 0.685 12 G C -0.579 174.303 174.900 -0.029 0.000 1.207 12 G CA -0.271 44.823 45.100 -0.010 0.000 0.877 12 G HN 0.975 nan 8.290 nan 0.000 0.585 13 A N 1.312 124.146 122.820 0.024 0.000 2.585 13 A HA 0.807 5.127 4.320 -0.000 0.000 0.281 13 A C 1.257 178.921 177.584 0.134 0.000 0.945 13 A CA 1.082 53.150 52.037 0.051 0.000 1.031 13 A CB -0.100 19.009 19.000 0.182 0.000 1.221 13 A HN 2.180 nan 8.150 nan 0.000 0.496 14 G N -0.469 108.382 108.800 0.084 0.000 2.580 14 G HA2 0.341 4.301 3.960 -0.000 0.000 0.225 14 G HA3 0.341 4.301 3.960 -0.000 0.000 0.225 14 G C 1.197 176.154 174.900 0.094 0.000 1.521 14 G CA 0.534 45.686 45.100 0.086 0.000 1.068 14 G HN 0.249 nan 8.290 nan 0.000 0.564 15 V N 0.218 120.174 119.914 0.071 0.000 2.233 15 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 15 V C 3.185 179.322 176.094 0.071 0.000 1.050 15 V CA 2.375 64.715 62.300 0.066 0.000 1.010 15 V CB -0.989 30.859 31.823 0.042 0.000 0.637 15 V HN 0.579 nan 8.190 nan 0.000 0.444 16 V N -0.177 119.773 119.914 0.059 0.000 2.427 16 V HA -0.007 4.113 4.120 -0.000 0.000 0.248 16 V C 2.423 178.569 176.094 0.085 0.000 1.051 16 V CA 2.053 64.392 62.300 0.065 0.000 1.048 16 V CB -1.759 30.092 31.823 0.047 0.000 0.666 16 V HN 0.433 nan 8.190 nan 0.000 0.456 17 G N 0.738 109.573 108.800 0.059 0.000 2.514 17 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 17 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 17 G C 1.717 176.630 174.900 0.022 0.000 1.198 17 G CA 1.535 46.656 45.100 0.034 0.000 0.780 17 G HN 0.586 nan 8.290 nan 0.000 0.565 18 S N 1.244 117.002 115.700 0.096 0.000 2.383 18 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 18 S C 2.744 177.469 174.600 0.209 0.000 1.030 18 S CA 1.395 59.753 58.200 0.263 0.000 1.002 18 S CB -0.457 63.005 63.200 0.437 0.000 0.829 18 S HN 0.651 nan 8.310 nan 0.000 0.467 19 A N 1.174 124.079 122.820 0.142 0.000 1.873 19 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 19 A C 1.893 179.508 177.584 0.053 0.000 1.186 19 A CA 1.407 53.504 52.037 0.100 0.000 0.616 19 A CB -0.887 18.163 19.000 0.083 0.000 0.823 19 A HN 0.480 nan 8.150 nan 0.000 0.442 20 F N 0.813 120.726 119.950 -0.060 0.000 2.069 20 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 20 F C 1.931 177.639 175.800 -0.154 0.000 1.113 20 F CA 1.942 59.881 58.000 -0.102 0.000 1.214 20 F CB -0.472 38.458 39.000 -0.117 0.000 0.978 20 F HN 0.149 nan 8.300 nan 0.000 0.474 21 L N 0.106 121.126 121.223 -0.339 0.000 2.013 21 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 21 L C 2.307 178.968 176.870 -0.348 0.000 1.073 21 L CA 1.698 56.190 54.840 -0.581 0.000 0.753 21 L CB -0.972 40.359 42.059 -1.212 0.000 0.890 21 L HN 0.153 nan 8.230 nan 0.000 0.432 22 D N -0.423 119.943 120.400 -0.057 0.000 2.104 22 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 22 D C 2.315 178.561 176.300 -0.091 0.000 0.994 22 D CA 1.190 55.231 54.000 0.068 0.000 0.830 22 D CB -0.185 40.698 40.800 0.137 0.000 0.959 22 D HN 0.409 nan 8.370 nan 0.000 0.452 23 Q N -0.206 119.486 119.800 -0.179 0.000 2.020 23 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 23 Q C 2.284 178.084 176.000 -0.334 0.000 0.982 23 Q CA 0.684 56.354 55.803 -0.221 0.000 0.838 23 Q CB -0.214 28.394 28.738 -0.216 0.000 0.899 23 Q HN 0.173 nan 8.270 nan 0.000 0.423 24 L N 0.848 121.723 121.223 -0.580 0.000 2.013 24 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 24 L C 1.956 178.627 176.870 -0.333 0.000 1.073 24 L CA 1.776 56.255 54.840 -0.601 0.000 0.753 24 L CB -0.554 40.973 42.059 -0.886 0.000 0.890 24 L HN 0.210 nan 8.230 nan 0.000 0.432 25 L N -0.733 120.348 121.223 -0.238 0.000 2.201 25 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 25 L C 2.419 179.242 176.870 -0.077 0.000 1.105 25 L CA 0.957 55.734 54.840 -0.105 0.000 0.775 25 L CB -0.799 41.250 42.059 -0.017 0.000 0.913 25 L HN 0.412 nan 8.230 nan 0.000 0.440 26 A N -0.817 121.947 122.820 -0.094 0.000 2.195 26 A HA 0.054 4.374 4.320 -0.000 0.000 0.210 26 A C 1.309 178.842 177.584 -0.086 0.000 1.165 26 A CA -0.273 51.724 52.037 -0.067 0.000 0.806 26 A CB -0.137 18.832 19.000 -0.051 0.000 0.847 26 A HN 0.300 nan 8.150 nan 0.000 0.482 27 M N 1.520 121.037 119.600 -0.138 0.000 2.284 27 M HA 0.104 4.584 4.480 -0.000 0.000 0.351 27 M C -0.960 175.278 176.300 -0.104 0.000 1.443 27 M CA 0.287 55.495 55.300 -0.152 0.000 1.031 27 M CB 0.240 32.683 32.600 -0.262 0.000 1.893 27 M HN 0.067 nan 8.290 nan 0.000 0.456 28 K N 4.023 124.381 120.400 -0.070 0.000 2.234 28 K HA 0.481 4.801 4.320 -0.000 0.000 0.277 28 K C -0.786 175.802 176.600 -0.020 0.000 1.038 28 K CA -0.473 55.795 56.287 -0.032 0.000 0.888 28 K CB 1.309 33.795 32.500 -0.022 0.000 1.091 28 K HN 0.652 nan 8.250 nan 0.000 0.467 29 S N -0.625 115.087 115.700 0.019 0.000 2.550 29 S HA 0.272 4.742 4.470 -0.000 0.000 0.270 29 S C 0.667 175.317 174.600 0.084 0.000 1.145 29 S CA -0.664 57.573 58.200 0.062 0.000 0.852 29 S CB 1.533 64.809 63.200 0.126 0.000 1.119 29 S HN 0.518 nan 8.310 nan 0.000 0.465 30 T N 1.193 115.790 114.554 0.073 0.000 2.701 30 T HA 0.092 4.442 4.350 -0.000 0.000 0.263 30 T C 0.914 175.648 174.700 0.056 0.000 1.040 30 T CA 0.925 63.056 62.100 0.050 0.000 1.147 30 T CB -0.759 68.129 68.868 0.033 0.000 0.865 30 T HN 0.564 nan 8.240 nan 0.000 0.426 31 I N 1.771 122.388 120.570 0.079 0.000 2.938 31 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 31 I C 0.325 176.467 176.117 0.041 0.000 1.182 31 I CA -0.000 61.302 61.300 0.004 0.000 1.388 31 I CB 0.876 38.832 38.000 -0.073 0.000 1.390 31 I HN 0.164 nan 8.210 nan 0.000 0.600 32 T N 4.552 119.050 114.554 -0.092 0.000 2.829 32 T HA 0.433 4.783 4.350 -0.000 0.000 0.282 32 T C -0.974 173.634 174.700 -0.152 0.000 0.990 32 T CA -0.204 61.889 62.100 -0.013 0.000 1.028 32 T CB 0.460 69.318 68.868 -0.016 0.000 0.951 32 T HN 0.205 nan 8.240 nan 0.000 0.460 33 Y N 2.647 122.949 120.300 0.004 0.000 2.426 33 Y HA 0.358 4.908 4.550 -0.000 0.000 0.325 33 Y C 0.305 176.215 175.900 0.016 0.000 0.989 33 Y CA -1.181 56.924 58.100 0.009 0.000 1.284 33 Y CB 0.868 39.325 38.460 -0.006 0.000 1.104 33 Y HN 0.471 nan 8.280 nan 0.000 0.481 34 N N 3.560 122.337 118.700 0.129 0.000 2.426 34 N HA 0.190 4.930 4.740 -0.000 0.000 0.257 34 N C -0.977 174.599 175.510 0.110 0.000 1.002 34 N CA -0.615 52.499 53.050 0.106 0.000 0.942 34 N CB 1.896 40.436 38.487 0.088 0.000 1.112 34 N HN 0.525 nan 8.380 nan 0.000 0.499 35 L N 3.849 125.127 121.223 0.091 0.000 2.433 35 L HA 0.089 4.429 4.340 -0.000 0.000 0.275 35 L C 0.973 177.883 176.870 0.067 0.000 1.128 35 L CA 0.231 55.117 54.840 0.077 0.000 0.875 35 L CB 0.575 42.663 42.059 0.049 0.000 1.171 35 L HN 0.458 nan 8.230 nan 0.000 0.463 36 V N 3.789 123.743 119.914 0.068 0.000 3.604 36 V HA 0.408 4.528 4.120 -0.000 0.000 0.277 36 V C -0.077 176.020 176.094 0.004 0.000 1.399 36 V CA -0.139 62.178 62.300 0.028 0.000 1.034 36 V CB 0.790 32.637 31.823 0.041 0.000 0.824 36 V HN 0.586 nan 8.190 nan 0.000 0.439 37 L N 1.941 123.187 121.223 0.037 0.000 2.588 37 L HA 0.698 5.038 4.340 -0.000 0.000 0.263 37 L C -2.140 174.751 176.870 0.035 0.000 0.935 37 L CA -0.360 54.502 54.840 0.036 0.000 0.891 37 L CB 2.133 44.236 42.059 0.073 0.000 1.318 37 L HN 0.327 nan 8.230 nan 0.000 0.409 38 L N 4.996 126.237 121.223 0.030 0.000 2.406 38 L HA 0.925 5.265 4.340 -0.000 0.000 0.272 38 L C -1.067 175.823 176.870 0.034 0.000 0.980 38 L CA -0.075 54.779 54.840 0.024 0.000 0.831 38 L CB 1.665 43.745 42.059 0.034 0.000 1.253 38 L HN 0.758 nan 8.230 nan 0.000 0.406 39 A N 3.995 126.831 122.820 0.027 0.000 2.374 39 A HA 0.856 5.176 4.320 -0.000 0.000 0.305 39 A C -0.403 177.203 177.584 0.037 0.000 1.053 39 A CA -0.456 51.601 52.037 0.034 0.000 0.726 39 A CB 1.487 20.507 19.000 0.034 0.000 1.229 39 A HN 0.719 nan 8.150 nan 0.000 0.431 40 E N 0.960 121.189 120.200 0.048 0.000 4.236 40 E HA 0.663 5.013 4.350 -0.000 0.000 0.249 40 E C 1.674 178.299 176.600 0.040 0.000 0.928 40 E CA 0.397 56.829 56.400 0.052 0.000 1.368 40 E CB 0.318 30.065 29.700 0.079 0.000 1.964 40 E HN 0.652 nan 8.360 nan 0.000 0.435 41 A N 1.037 123.881 122.820 0.039 0.000 2.603 41 A HA -0.170 4.150 4.320 -0.000 0.000 0.179 41 A C 1.510 179.103 177.584 0.016 0.000 1.156 41 A CA 2.037 54.089 52.037 0.025 0.000 0.871 41 A CB -0.871 18.143 19.000 0.023 0.000 0.884 41 A HN 0.418 nan 8.150 nan 0.000 0.553 42 E N -0.262 119.946 120.200 0.012 0.000 2.472 42 E HA 0.168 4.518 4.350 -0.000 0.000 0.196 42 E C 0.550 177.156 176.600 0.010 0.000 1.033 42 E CA 0.040 56.443 56.400 0.005 0.000 0.886 42 E CB 0.170 29.870 29.700 0.000 0.000 0.944 42 E HN 0.415 nan 8.360 nan 0.000 0.492 43 R N 0.253 120.765 120.500 0.020 0.000 2.573 43 R HA 0.687 5.027 4.340 -0.000 0.000 0.272 43 R C -0.450 175.867 176.300 0.029 0.000 1.009 43 R CA -0.340 55.774 56.100 0.024 0.000 1.059 43 R CB 1.608 31.928 30.300 0.033 0.000 1.112 43 R HN -0.092 nan 8.270 nan 0.000 0.517 44 S N 0.992 116.707 115.700 0.024 0.000 2.537 44 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 44 S C -1.287 173.325 174.600 0.020 0.000 1.148 44 S CA -0.765 57.450 58.200 0.024 0.000 0.868 44 S CB 1.512 64.717 63.200 0.007 0.000 1.115 44 S HN 0.319 nan 8.310 nan 0.000 0.461 45 L N 3.121 124.361 121.223 0.029 0.000 2.313 45 L HA 0.711 5.051 4.340 -0.000 0.000 0.283 45 L C -0.823 176.046 176.870 -0.001 0.000 1.013 45 L CA -0.584 54.270 54.840 0.023 0.000 0.816 45 L CB 1.444 43.536 42.059 0.056 0.000 1.236 45 L HN 0.661 nan 8.230 nan 0.000 0.419 46 I N 2.771 123.322 120.570 -0.032 0.000 2.611 46 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 46 I C -0.430 175.629 176.117 -0.097 0.000 1.184 46 I CA -0.160 61.098 61.300 -0.070 0.000 1.054 46 I CB 1.931 39.859 38.000 -0.121 0.000 1.257 46 I HN 0.626 nan 8.210 nan 0.000 0.435 47 S N 5.765 121.404 115.700 -0.101 0.000 2.465 47 S HA 0.392 4.862 4.470 -0.000 0.000 0.279 47 S C 0.589 175.072 174.600 -0.195 0.000 1.201 47 S CA -0.719 57.418 58.200 -0.105 0.000 1.053 47 S CB 1.595 64.758 63.200 -0.062 0.000 0.953 47 S HN 0.806 nan 8.310 nan 0.000 0.488 48 K N 1.796 122.116 120.400 -0.132 0.000 2.365 48 K HA -0.037 4.283 4.320 -0.000 0.000 0.199 48 K C 0.482 177.071 176.600 -0.020 0.000 1.045 48 K CA 0.777 57.002 56.287 -0.103 0.000 0.962 48 K CB -0.071 32.409 32.500 -0.034 0.000 0.759 48 K HN 0.574 nan 8.250 nan 0.000 0.469 49 D N 0.139 120.544 120.400 0.007 0.000 2.269 49 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 49 D C 0.159 176.606 176.300 0.246 0.000 0.963 49 D CA 0.587 54.656 54.000 0.115 0.000 0.864 49 D CB 0.020 40.865 40.800 0.076 0.000 0.936 49 D HN 0.110 nan 8.370 nan 0.000 0.505 50 F N -0.358 119.631 119.950 0.066 0.000 2.746 50 F HA -0.273 4.254 4.527 -0.000 0.000 0.315 50 F C 0.618 176.440 175.800 0.035 0.000 0.666 50 F CA 0.342 58.370 58.000 0.047 0.000 1.381 50 F CB -1.896 37.113 39.000 0.015 0.000 1.739 50 F HN -0.113 nan 8.300 nan 0.000 0.322 51 S N -0.263 115.512 115.700 0.126 0.000 2.632 51 S HA 0.708 5.178 4.470 -0.000 0.000 0.271 51 S C -2.250 172.388 174.600 0.064 0.000 1.260 51 S CA -1.431 56.822 58.200 0.090 0.000 1.010 51 S CB 1.843 65.081 63.200 0.064 0.000 0.965 51 S HN -0.095 nan 8.310 nan 0.000 0.534 52 P HA 0.107 nan 4.420 nan 0.000 0.269 52 P C -0.812 176.513 177.300 0.041 0.000 1.211 52 P CA -0.141 62.992 63.100 0.055 0.000 0.781 52 P CB 0.239 31.971 31.700 0.054 0.000 0.877 53 L N 2.940 124.189 121.223 0.043 0.000 2.281 53 L HA 0.191 4.531 4.340 -0.000 0.000 0.285 53 L C 0.628 177.526 176.870 0.046 0.000 1.074 53 L CA -0.296 54.568 54.840 0.039 0.000 0.817 53 L CB 0.107 42.195 42.059 0.048 0.000 1.168 53 L HN 0.271 nan 8.230 nan 0.000 0.434 54 N N 3.697 122.419 118.700 0.037 0.000 2.508 54 N HA 0.050 4.790 4.740 -0.000 0.000 0.253 54 N C 0.738 176.272 175.510 0.040 0.000 1.145 54 N CA -0.032 53.040 53.050 0.036 0.000 0.973 54 N CB 1.301 39.804 38.487 0.026 0.000 1.305 54 N HN 0.512 nan 8.380 nan 0.000 0.506 55 V N -0.758 119.189 119.914 0.055 0.000 3.578 55 V HA 0.417 4.537 4.120 -0.000 0.000 0.290 55 V C 1.082 177.200 176.094 0.041 0.000 1.376 55 V CA 0.359 62.697 62.300 0.062 0.000 1.083 55 V CB -0.710 31.183 31.823 0.117 0.000 0.911 55 V HN 0.588 nan 8.190 nan 0.000 0.433 56 G N 1.898 110.719 108.800 0.035 0.000 2.601 56 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 56 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 56 G C 0.969 175.881 174.900 0.021 0.000 1.294 56 G CA 1.080 46.191 45.100 0.020 0.000 0.912 56 G HN 1.623 nan 8.290 nan 0.000 0.574 57 S N 0.215 115.916 115.700 0.002 0.000 2.441 57 S HA 0.008 4.478 4.470 -0.000 0.000 0.242 57 S C 0.698 175.291 174.600 -0.012 0.000 1.018 57 S CA 2.335 60.532 58.200 -0.004 0.000 0.988 57 S CB -0.459 62.728 63.200 -0.022 0.000 0.778 57 S HN 1.971 nan 8.310 nan 0.000 0.498 58 D N -0.783 119.599 120.400 -0.030 0.000 2.836 58 D HA 0.038 4.678 4.640 -0.000 0.000 0.215 58 D C 0.572 176.805 176.300 -0.111 0.000 1.255 58 D CA -0.745 53.187 54.000 -0.114 0.000 0.822 58 D CB 0.107 40.752 40.800 -0.258 0.000 1.656 58 D HN 0.366 nan 8.370 nan 0.000 0.511 59 W N 2.905 124.202 121.300 -0.005 0.000 2.418 59 W HA 0.050 4.710 4.660 -0.000 0.000 0.292 59 W C 1.423 177.944 176.519 0.005 0.000 1.213 59 W CA 0.404 57.750 57.345 0.002 0.000 1.283 59 W CB -0.733 28.732 29.460 0.008 0.000 1.119 59 W HN 0.425 nan 8.180 nan 0.000 0.542 60 K N 1.629 121.404 120.400 -1.041 0.000 2.113 60 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 60 K C 2.404 178.826 176.600 -0.296 0.000 1.047 60 K CA 2.622 58.423 56.287 -0.810 0.000 0.928 60 K CB -0.475 31.389 32.500 -1.060 0.000 0.716 60 K HN 0.096 nan 8.250 nan 0.000 0.446 61 A N 0.457 123.129 122.820 -0.248 0.000 1.840 61 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 61 A C 2.368 179.922 177.584 -0.050 0.000 1.198 61 A CA 1.652 53.614 52.037 -0.126 0.000 0.608 61 A CB -1.160 17.773 19.000 -0.113 0.000 0.839 61 A HN 0.410 nan 8.150 nan 0.000 0.443 62 A N -0.577 122.233 122.820 -0.017 0.000 1.940 62 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 62 A C 2.163 179.775 177.584 0.048 0.000 1.176 62 A CA 1.901 53.953 52.037 0.025 0.000 0.631 62 A CB -0.647 18.385 19.000 0.054 0.000 0.814 62 A HN 0.693 nan 8.150 nan 0.000 0.446 63 L N -0.307 120.968 121.223 0.085 0.000 1.973 63 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 63 L C 2.670 179.576 176.870 0.060 0.000 1.073 63 L CA 2.348 57.253 54.840 0.109 0.000 0.746 63 L CB -1.045 41.144 42.059 0.217 0.000 0.891 63 L HN 0.314 nan 8.230 nan 0.000 0.433 64 A N -0.577 122.264 122.820 0.036 0.000 2.093 64 A HA -0.147 4.173 4.320 -0.000 0.000 0.222 64 A C 2.098 179.686 177.584 0.005 0.000 1.162 64 A CA 1.928 53.972 52.037 0.012 0.000 0.655 64 A CB -1.094 17.893 19.000 -0.023 0.000 0.805 64 A HN 0.646 nan 8.150 nan 0.000 0.461 65 A N -1.221 121.601 122.820 0.005 0.000 2.430 65 A HA 0.491 4.811 4.320 -0.000 0.000 0.243 65 A C 1.081 178.669 177.584 0.007 0.000 1.254 65 A CA 0.647 52.685 52.037 0.001 0.000 0.914 65 A CB -0.287 18.709 19.000 -0.006 0.000 0.998 65 A HN 0.414 nan 8.150 nan 0.000 0.515 66 S N 0.310 116.019 115.700 0.016 0.000 2.593 66 S HA 0.324 4.794 4.470 -0.000 0.000 0.269 66 S C 1.034 175.639 174.600 0.007 0.000 1.334 66 S CA 0.687 58.895 58.200 0.014 0.000 1.015 66 S CB 0.524 63.738 63.200 0.022 0.000 0.912 66 S HN 0.704 nan 8.310 nan 0.000 0.541 67 T N 0.150 114.705 114.554 0.002 0.000 3.380 67 T HA 0.328 4.678 4.350 -0.000 0.000 0.289 67 T C -0.341 174.356 174.700 -0.006 0.000 1.012 67 T CA -0.521 61.578 62.100 -0.002 0.000 0.944 67 T CB -0.190 68.676 68.868 -0.004 0.000 1.172 67 T HN 0.429 nan 8.240 nan 0.000 0.502 68 T N 2.501 117.051 114.554 -0.007 0.000 2.772 68 T HA 0.396 4.746 4.350 -0.000 0.000 0.288 68 T C -0.170 174.522 174.700 -0.013 0.000 0.994 68 T CA -0.696 61.395 62.100 -0.015 0.000 0.951 68 T CB 1.650 70.504 68.868 -0.024 0.000 0.933 68 T HN 0.353 nan 8.240 nan 0.000 0.447 69 K N 2.612 123.003 120.400 -0.015 0.000 2.414 69 K HA 0.117 4.437 4.320 -0.000 0.000 0.272 69 K C -0.015 176.576 176.600 -0.014 0.000 0.993 69 K CA -0.046 56.234 56.287 -0.012 0.000 0.964 69 K CB 0.395 32.887 32.500 -0.013 0.000 0.925 69 K HN 0.450 nan 8.250 nan 0.000 0.487 70 T N 4.709 119.259 114.554 -0.007 0.000 2.870 70 T HA 0.140 4.490 4.350 -0.000 0.000 0.300 70 T C 0.243 174.939 174.700 -0.006 0.000 0.989 70 T CA -0.338 61.760 62.100 -0.003 0.000 1.139 70 T CB 0.175 69.047 68.868 0.007 0.000 0.920 70 T HN 0.377 nan 8.240 nan 0.000 0.537 71 L N 5.661 126.880 121.223 -0.007 0.000 2.456 71 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 71 L C -1.828 175.044 176.870 0.005 0.000 1.189 71 L CA -1.891 52.947 54.840 -0.004 0.000 0.846 71 L CB -0.103 41.954 42.059 -0.003 0.000 1.111 71 L HN 0.376 nan 8.230 nan 0.000 0.475 72 P HA 0.076 nan 4.420 nan 0.000 0.272 72 P C 0.890 178.168 177.300 -0.037 0.000 1.223 72 P CA -0.388 62.710 63.100 -0.003 0.000 0.784 72 P CB 0.637 32.347 31.700 0.018 0.000 0.923 73 L N 0.690 121.826 121.223 -0.145 0.000 2.021 73 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 73 L C 1.666 178.430 176.870 -0.177 0.000 1.074 73 L CA 1.752 56.406 54.840 -0.311 0.000 0.760 73 L CB -0.732 40.685 42.059 -1.071 0.000 0.889 73 L HN 0.456 nan 8.230 nan 0.000 0.433 74 D N 0.022 120.399 120.400 -0.038 0.000 2.117 74 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 74 D C 1.770 178.087 176.300 0.029 0.000 0.987 74 D CA 1.383 55.420 54.000 0.062 0.000 0.829 74 D CB -0.217 40.657 40.800 0.123 0.000 0.961 74 D HN 0.353 nan 8.370 nan 0.000 0.460 75 D N 0.284 120.704 120.400 0.033 0.000 2.178 75 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 75 D C 2.146 178.496 176.300 0.084 0.000 0.980 75 D CA 0.187 54.216 54.000 0.049 0.000 0.842 75 D CB -0.254 40.564 40.800 0.032 0.000 0.948 75 D HN 0.167 nan 8.370 nan 0.000 0.472 76 L N 0.759 122.026 121.223 0.073 0.000 1.988 76 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 76 L C 2.154 179.127 176.870 0.171 0.000 1.071 76 L CA 1.376 56.304 54.840 0.148 0.000 0.744 76 L CB -0.583 41.564 42.059 0.147 0.000 0.893 76 L HN -0.042 nan 8.230 nan 0.000 0.433 77 I N -0.019 120.584 120.570 0.055 0.000 2.087 77 I HA -0.403 3.767 4.170 -0.000 0.000 0.240 77 I C 2.653 178.809 176.117 0.064 0.000 1.054 77 I CA 1.580 62.886 61.300 0.011 0.000 1.311 77 I CB -0.855 37.055 38.000 -0.150 0.000 1.024 77 I HN 0.442 nan 8.210 nan 0.000 0.402 78 A N 0.074 122.933 122.820 0.066 0.000 1.917 78 A HA -0.345 3.975 4.320 -0.000 0.000 0.219 78 A C 2.182 179.850 177.584 0.140 0.000 1.182 78 A CA 2.543 54.628 52.037 0.080 0.000 0.633 78 A CB -1.074 17.970 19.000 0.075 0.000 0.819 78 A HN 0.631 nan 8.150 nan 0.000 0.448 79 H N -0.139 118.988 119.070 0.096 0.000 2.299 79 H HA 0.044 4.600 4.556 -0.000 0.000 0.302 79 H C 1.705 177.195 175.328 0.270 0.000 1.078 79 H CA 1.880 58.023 56.048 0.159 0.000 1.323 79 H CB -0.399 29.436 29.762 0.120 0.000 1.381 79 H HN 0.342 nan 8.280 nan 0.000 0.498 80 L N 0.270 121.514 121.223 0.035 0.000 2.131 80 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 80 L C 2.322 179.163 176.870 -0.047 0.000 1.092 80 L CA 1.422 56.272 54.840 0.017 0.000 0.759 80 L CB -0.377 41.765 42.059 0.137 0.000 0.903 80 L HN 0.299 nan 8.230 nan 0.000 0.435 81 K N -0.347 120.042 120.400 -0.017 0.000 2.360 81 K HA -0.128 4.192 4.320 -0.000 0.000 0.201 81 K C 1.765 178.298 176.600 -0.113 0.000 1.046 81 K CA 1.640 57.896 56.287 -0.051 0.000 0.945 81 K CB -0.215 32.275 32.500 -0.018 0.000 0.750 81 K HN 0.431 nan 8.250 nan 0.000 0.464 82 T N -2.229 112.247 114.554 -0.131 0.000 3.144 82 T HA 0.058 4.408 4.350 -0.000 0.000 0.249 82 T C 0.616 175.001 174.700 -0.525 0.000 1.089 82 T CA -0.454 61.541 62.100 -0.175 0.000 0.989 82 T CB 0.230 69.104 68.868 0.010 0.000 0.992 82 T HN -0.071 nan 8.240 nan 0.000 0.540 83 S N 2.000 117.192 115.700 -0.847 0.000 2.549 83 S HA 0.270 4.740 4.470 -0.000 0.000 0.279 83 S C -1.364 172.831 174.600 -0.676 0.000 1.321 83 S CA -1.156 56.172 58.200 -1.453 0.000 1.054 83 S CB 0.957 63.537 63.200 -1.033 0.000 0.899 83 S HN 0.155 nan 8.310 nan 0.000 0.497 84 P HA 0.090 nan 4.420 nan 0.000 0.220 84 P C -0.276 176.914 177.300 -0.184 0.000 1.152 84 P CA 0.998 63.943 63.100 -0.259 0.000 0.812 84 P CB 0.245 31.847 31.700 -0.163 0.000 0.792 85 K N -0.912 119.375 120.400 -0.187 0.000 2.238 85 K HA 0.455 4.775 4.320 -0.000 0.000 0.239 85 K C -2.648 173.886 176.600 -0.110 0.000 0.987 85 K CA -2.917 53.301 56.287 -0.114 0.000 0.857 85 K CB -0.223 32.233 32.500 -0.073 0.000 1.154 85 K HN -0.250 nan 8.250 nan 0.000 0.439 86 P HA -0.007 nan 4.420 nan 0.000 0.264 86 P C -0.630 176.652 177.300 -0.030 0.000 1.183 86 P CA 0.014 63.087 63.100 -0.045 0.000 0.763 86 P CB 0.424 32.113 31.700 -0.019 0.000 0.807 87 V N 5.222 125.127 119.914 -0.015 0.000 2.483 87 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 87 V C 0.365 176.475 176.094 0.025 0.000 1.035 87 V CA -0.418 61.893 62.300 0.017 0.000 0.896 87 V CB 1.519 33.361 31.823 0.031 0.000 0.986 87 V HN 0.356 nan 8.190 nan 0.000 0.447 88 I N 5.289 125.879 120.570 0.032 0.000 2.390 88 I HA 0.327 4.497 4.170 -0.000 0.000 0.283 88 I C -0.643 175.457 176.117 -0.027 0.000 1.016 88 I CA -0.608 60.703 61.300 0.017 0.000 1.151 88 I CB 1.631 39.661 38.000 0.051 0.000 1.293 88 I HN 0.417 nan 8.210 nan 0.000 0.458 89 L N 8.609 129.763 121.223 -0.115 0.000 2.331 89 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 89 L C -0.474 176.251 176.870 -0.241 0.000 1.106 89 L CA 0.127 54.834 54.840 -0.222 0.000 0.824 89 L CB 1.270 43.039 42.059 -0.483 0.000 1.142 89 L HN 0.329 nan 8.230 nan 0.000 0.443 90 V N 4.598 124.374 119.914 -0.230 0.000 2.325 90 V HA 0.268 4.388 4.120 -0.000 0.000 0.280 90 V C -0.733 175.196 176.094 -0.275 0.000 1.016 90 V CA -0.654 61.465 62.300 -0.302 0.000 0.818 90 V CB 1.113 32.658 31.823 -0.463 0.000 1.019 90 V HN 0.777 nan 8.190 nan 0.000 0.434 91 D N 3.942 124.210 120.400 -0.220 0.000 2.456 91 D HA 0.191 4.831 4.640 -0.000 0.000 0.219 91 D C 0.505 176.766 176.300 -0.065 0.000 1.126 91 D CA -0.177 53.760 54.000 -0.105 0.000 0.890 91 D CB 0.545 41.347 40.800 0.003 0.000 1.025 91 D HN 0.374 nan 8.370 nan 0.000 0.511 92 N N 2.903 121.543 118.700 -0.099 0.000 2.466 92 N HA 0.067 4.807 4.740 -0.000 0.000 0.251 92 N C 0.074 175.583 175.510 -0.002 0.000 1.164 92 N CA 0.021 53.028 53.050 -0.072 0.000 0.888 92 N CB 0.531 38.948 38.487 -0.116 0.000 1.177 92 N HN 0.565 nan 8.380 nan 0.000 0.498 93 T N -3.179 111.396 114.554 0.036 0.000 2.844 93 T HA 0.463 4.813 4.350 -0.000 0.000 0.274 93 T C 0.863 175.609 174.700 0.076 0.000 0.991 93 T CA -0.602 61.532 62.100 0.056 0.000 0.983 93 T CB 1.433 70.342 68.868 0.069 0.000 1.310 93 T HN -0.001 nan 8.240 nan 0.000 0.596 94 S N -0.988 114.756 115.700 0.073 0.000 3.031 94 S HA 0.309 4.779 4.470 -0.000 0.000 0.253 94 S C 0.305 174.945 174.600 0.068 0.000 0.996 94 S CA -0.327 57.918 58.200 0.076 0.000 1.098 94 S CB -0.310 62.930 63.200 0.066 0.000 1.042 94 S HN 0.877 nan 8.310 nan 0.000 0.593 95 S N 1.247 116.994 115.700 0.077 0.000 2.505 95 S HA 0.623 5.093 4.470 -0.000 0.000 0.276 95 S C 1.360 176.005 174.600 0.074 0.000 1.274 95 S CA 0.023 58.277 58.200 0.090 0.000 1.053 95 S CB 0.899 64.174 63.200 0.125 0.000 0.919 95 S HN 0.678 nan 8.310 nan 0.000 0.490 96 A N 5.207 128.071 122.820 0.073 0.000 1.968 96 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 96 A C 1.712 179.339 177.584 0.071 0.000 1.169 96 A CA 1.105 53.162 52.037 0.033 0.000 0.638 96 A CB -0.988 18.036 19.000 0.041 0.000 0.812 96 A HN 1.019 nan 8.150 nan 0.000 0.446 97 Y N 1.123 121.446 120.300 0.038 0.000 2.070 97 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 97 Y C 2.105 178.095 175.900 0.151 0.000 1.148 97 Y CA 1.900 60.056 58.100 0.094 0.000 1.125 97 Y CB -0.238 38.258 38.460 0.061 0.000 0.975 97 Y HN 0.244 nan 8.280 nan 0.000 0.492 98 I N 0.674 121.324 120.570 0.133 0.000 2.151 98 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 98 I C 2.704 178.911 176.117 0.149 0.000 1.080 98 I CA 1.720 63.094 61.300 0.124 0.000 1.339 98 I CB -2.176 35.941 38.000 0.195 0.000 1.039 98 I HN 0.384 nan 8.210 nan 0.000 0.409 99 A N 1.178 123.932 122.820 -0.110 0.000 1.948 99 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 99 A C 2.472 179.814 177.584 -0.403 0.000 1.177 99 A CA 1.997 53.615 52.037 -0.697 0.000 0.636 99 A CB -1.463 17.171 19.000 -0.610 0.000 0.815 99 A HN 0.481 nan 8.150 nan 0.000 0.449 100 G N -2.351 106.368 108.800 -0.135 0.000 2.527 100 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.219 100 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.219 100 G C 0.926 175.762 174.900 -0.106 0.000 1.117 100 G CA 0.921 45.950 45.100 -0.118 0.000 0.759 100 G HN 0.459 nan 8.290 nan 0.000 0.556 101 F N -1.323 118.587 119.950 -0.066 0.000 2.678 101 F HA 0.349 4.876 4.527 -0.000 0.000 0.305 101 F C 1.908 177.895 175.800 0.313 0.000 1.090 101 F CA -1.199 56.804 58.000 0.005 0.000 1.272 101 F CB -0.099 38.835 39.000 -0.110 0.000 1.060 101 F HN 0.171 nan 8.300 nan 0.000 0.576 102 Y N 0.053 120.511 120.300 0.263 0.000 2.151 102 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 102 Y C 2.506 178.449 175.900 0.071 0.000 1.166 102 Y CA 1.409 59.627 58.100 0.197 0.000 1.163 102 Y CB -0.726 37.689 38.460 -0.076 0.000 0.974 102 Y HN -0.063 nan 8.280 nan 0.000 0.511 103 T N -0.039 114.581 114.554 0.110 0.000 2.746 103 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 103 T C 1.673 176.354 174.700 -0.031 0.000 1.039 103 T CA 1.435 63.523 62.100 -0.021 0.000 1.142 103 T CB -0.184 68.629 68.868 -0.091 0.000 0.866 103 T HN 0.302 nan 8.240 nan 0.000 0.444 104 K N -0.047 120.312 120.400 -0.067 0.000 2.097 104 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 104 K C 1.995 178.545 176.600 -0.083 0.000 1.050 104 K CA 0.997 57.206 56.287 -0.131 0.000 0.938 104 K CB -0.265 32.087 32.500 -0.245 0.000 0.718 104 K HN 0.321 nan 8.250 nan 0.000 0.442 105 F N 0.717 120.680 119.950 0.021 0.000 2.075 105 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 105 F C 2.364 178.132 175.800 -0.054 0.000 1.113 105 F CA 1.004 59.001 58.000 -0.004 0.000 1.218 105 F CB -0.431 38.551 39.000 -0.030 0.000 0.984 105 F HN -0.229 nan 8.300 nan 0.000 0.472 106 V N -0.054 119.939 119.914 0.132 0.000 2.295 106 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 106 V C 2.069 178.141 176.094 -0.038 0.000 1.049 106 V CA 1.878 64.179 62.300 0.001 0.000 1.024 106 V CB -0.641 31.149 31.823 -0.056 0.000 0.648 106 V HN 0.314 nan 8.190 nan 0.000 0.447 107 E N 0.316 120.492 120.200 -0.041 0.000 2.396 107 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 107 E C 1.188 177.758 176.600 -0.050 0.000 1.023 107 E CA 0.963 57.329 56.400 -0.057 0.000 0.857 107 E CB -0.418 29.244 29.700 -0.063 0.000 0.775 107 E HN 0.724 nan 8.360 nan 0.000 0.525 108 N N -0.596 118.085 118.700 -0.032 0.000 2.238 108 N HA 0.121 4.861 4.740 -0.000 0.000 0.222 108 N C 0.476 175.970 175.510 -0.027 0.000 1.133 108 N CA 0.196 53.228 53.050 -0.029 0.000 0.854 108 N CB 1.218 39.693 38.487 -0.020 0.000 1.041 108 N HN 0.103 nan 8.380 nan 0.000 0.510 109 G N 1.592 110.365 108.800 -0.045 0.000 2.147 109 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 109 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 109 G C -0.095 174.782 174.900 -0.037 0.000 1.005 109 G CA -0.173 44.887 45.100 -0.066 0.000 0.713 109 G HN 0.291 nan 8.290 nan 0.000 0.515 110 I N 1.748 122.323 120.570 0.008 0.000 2.330 110 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 110 I C 0.670 176.788 176.117 0.002 0.000 1.001 110 I CA -0.594 60.731 61.300 0.041 0.000 1.193 110 I CB 1.548 39.647 38.000 0.164 0.000 1.345 110 I HN 0.086 nan 8.210 nan 0.000 0.461 111 S N 6.699 122.398 115.700 -0.002 0.000 2.614 111 S HA 0.594 5.064 4.470 -0.000 0.000 0.265 111 S C -0.130 174.437 174.600 -0.054 0.000 1.303 111 S CA -0.288 57.927 58.200 0.025 0.000 1.000 111 S CB 1.177 64.468 63.200 0.152 0.000 0.935 111 S HN 0.372 nan 8.310 nan 0.000 0.551 112 I N 0.735 121.287 120.570 -0.030 0.000 2.619 112 I HA 0.597 4.767 4.170 -0.000 0.000 0.292 112 I C -0.614 175.506 176.117 0.005 0.000 1.100 112 I CA -0.703 60.510 61.300 -0.145 0.000 1.043 112 I CB 1.996 39.768 38.000 -0.381 0.000 1.239 112 I HN 0.646 nan 8.210 nan 0.000 0.420 113 A N 3.707 126.493 122.820 -0.057 0.000 2.359 113 A HA 0.887 5.207 4.320 -0.000 0.000 0.303 113 A C -0.612 176.935 177.584 -0.062 0.000 1.066 113 A CA -0.542 51.494 52.037 -0.001 0.000 0.730 113 A CB 1.866 20.839 19.000 -0.046 0.000 1.211 113 A HN 0.651 nan 8.150 nan 0.000 0.439 114 T N 2.545 117.116 114.554 0.029 0.000 2.830 114 T HA 0.653 5.003 4.350 -0.000 0.000 0.322 114 T C -2.740 172.015 174.700 0.092 0.000 1.501 114 T CA -0.671 61.456 62.100 0.045 0.000 1.036 114 T CB 2.089 71.058 68.868 0.167 0.000 1.379 114 T HN 0.308 nan 8.240 nan 0.000 0.493 115 P HA 0.185 nan 4.420 nan 0.000 0.264 115 P C 0.079 177.469 177.300 0.150 0.000 1.259 115 P CA -0.154 62.999 63.100 0.088 0.000 0.841 115 P CB 0.123 31.851 31.700 0.047 0.000 1.232 116 N N 1.820 120.641 118.700 0.202 0.000 2.429 116 N HA -0.017 4.723 4.740 -0.000 0.000 0.271 116 N C 0.872 176.590 175.510 0.348 0.000 1.272 116 N CA 0.485 53.678 53.050 0.238 0.000 0.921 116 N CB 0.531 39.169 38.487 0.253 0.000 1.128 116 N HN 0.005 nan 8.380 nan 0.000 0.481 117 K N 2.884 123.446 120.400 0.269 0.000 2.296 117 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 117 K C 1.437 178.201 176.600 0.275 0.000 1.048 117 K CA 0.266 56.747 56.287 0.324 0.000 0.966 117 K CB 0.272 32.902 32.500 0.216 0.000 0.754 117 K HN 0.412 nan 8.250 nan 0.000 0.466 118 K N 1.124 121.605 120.400 0.135 0.000 2.049 118 K HA -0.231 4.089 4.320 -0.000 0.000 0.219 118 K C 2.129 178.677 176.600 -0.087 0.000 1.056 118 K CA 2.087 58.383 56.287 0.015 0.000 0.946 118 K CB -0.664 31.811 32.500 -0.042 0.000 0.723 118 K HN 0.206 nan 8.250 nan 0.000 0.453 119 A N 0.119 122.757 122.820 -0.303 0.000 2.014 119 A HA -0.042 4.277 4.320 -0.000 0.000 0.218 119 A C 1.861 179.169 177.584 -0.461 0.000 1.163 119 A CA 0.935 52.634 52.037 -0.562 0.000 0.652 119 A CB -0.522 17.822 19.000 -1.093 0.000 0.808 119 A HN 0.265 nan 8.150 nan 0.000 0.449 120 F N 0.300 120.299 119.950 0.082 0.000 2.789 120 F HA 0.088 4.615 4.527 -0.000 0.000 0.300 120 F C 1.730 177.723 175.800 0.321 0.000 1.132 120 F CA 0.832 59.007 58.000 0.291 0.000 1.404 120 F CB 0.257 39.362 39.000 0.176 0.000 1.114 120 F HN 0.235 nan 8.300 nan 0.000 0.584 121 S N -2.711 113.157 115.700 0.280 0.000 2.843 121 S HA 0.314 4.784 4.470 -0.000 0.000 0.249 121 S C 0.431 175.091 174.600 0.101 0.000 1.047 121 S CA -0.146 58.163 58.200 0.180 0.000 1.042 121 S CB 0.028 63.326 63.200 0.164 0.000 0.936 121 S HN 0.101 nan 8.310 nan 0.000 0.531 122 S N 1.257 117.005 115.700 0.081 0.000 4.093 122 S HA 0.403 4.873 4.470 -0.000 0.000 0.213 122 S C -0.418 174.207 174.600 0.042 0.000 1.039 122 S CA -0.198 58.022 58.200 0.032 0.000 1.687 122 S CB 0.185 63.373 63.200 -0.020 0.000 0.882 122 S HN 0.466 nan 8.310 nan 0.000 0.701 123 D N 0.926 121.339 120.400 0.021 0.000 2.472 123 D HA 0.019 4.659 4.640 -0.000 0.000 0.237 123 D C 0.826 177.173 176.300 0.078 0.000 1.141 123 D CA 0.077 54.094 54.000 0.029 0.000 0.875 123 D CB 0.576 41.377 40.800 0.002 0.000 1.192 123 D HN 0.282 nan 8.370 nan 0.000 0.450 124 L N 4.080 125.346 121.223 0.073 0.000 2.240 124 L HA 0.163 4.503 4.340 -0.000 0.000 0.211 124 L C 2.045 179.010 176.870 0.160 0.000 1.106 124 L CA 1.768 56.675 54.840 0.112 0.000 0.793 124 L CB -0.801 41.286 42.059 0.047 0.000 0.927 124 L HN 0.604 nan 8.230 nan 0.000 0.446 125 A N -1.534 121.342 122.820 0.092 0.000 1.898 125 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 125 A C 2.247 179.874 177.584 0.071 0.000 1.181 125 A CA 2.122 54.203 52.037 0.073 0.000 0.620 125 A CB -1.070 17.947 19.000 0.028 0.000 0.819 125 A HN 0.436 nan 8.150 nan 0.000 0.442 126 T N -1.085 113.498 114.554 0.050 0.000 2.720 126 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 126 T C 1.597 176.310 174.700 0.023 0.000 1.037 126 T CA 1.310 63.405 62.100 -0.009 0.000 1.144 126 T CB -0.361 68.478 68.868 -0.049 0.000 0.864 126 T HN 0.710 nan 8.240 nan 0.000 0.444 127 W N 2.317 123.605 121.300 -0.021 0.000 2.338 127 W HA -0.134 4.527 4.660 0.000 0.000 0.304 127 W C 1.715 178.331 176.519 0.162 0.000 1.212 127 W CA 1.313 58.715 57.345 0.096 0.000 1.264 127 W CB -0.231 29.323 29.460 0.157 0.000 1.142 127 W HN 0.289 nan 8.180 nan 0.000 0.512 128 K N -0.088 120.485 120.400 0.289 0.000 2.167 128 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 128 K C 2.324 178.940 176.600 0.028 0.000 1.052 128 K CA 1.041 57.443 56.287 0.191 0.000 0.956 128 K CB -0.437 32.189 32.500 0.210 0.000 0.735 128 K HN 0.035 nan 8.250 nan 0.000 0.451 129 A N 1.522 124.328 122.820 -0.023 0.000 1.972 129 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 129 A C 2.075 179.561 177.584 -0.163 0.000 1.169 129 A CA 1.164 53.156 52.037 -0.075 0.000 0.635 129 A CB -0.510 18.445 19.000 -0.076 0.000 0.810 129 A HN 0.128 nan 8.150 nan 0.000 0.446 130 L N -2.189 118.852 121.223 -0.303 0.000 2.023 130 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 130 L C 1.221 177.722 176.870 -0.616 0.000 1.073 130 L CA 0.984 55.491 54.840 -0.555 0.000 0.745 130 L CB -0.389 41.105 42.059 -0.941 0.000 0.900 130 L HN 0.414 nan 8.230 nan 0.000 0.435 131 F N 0.196 120.012 119.950 -0.222 0.000 2.873 131 F HA 0.103 4.630 4.527 0.000 0.000 0.289 131 F C 1.581 177.331 175.800 -0.082 0.000 1.206 131 F CA -0.671 57.223 58.000 -0.176 0.000 1.401 131 F CB -0.523 38.304 39.000 -0.287 0.000 0.996 131 F HN 0.044 nan 8.300 nan 0.000 0.511 132 S N -0.061 115.651 115.700 0.020 0.000 2.484 132 S HA 0.191 4.661 4.470 -0.000 0.000 0.256 132 S C 0.779 175.399 174.600 0.034 0.000 1.223 132 S CA -0.453 57.765 58.200 0.030 0.000 1.002 132 S CB 0.360 63.555 63.200 -0.009 0.000 1.043 132 S HN 0.375 nan 8.310 nan 0.000 0.517 133 N N -0.399 118.311 118.700 0.017 0.000 2.387 133 N HA 0.158 4.898 4.740 -0.000 0.000 0.259 133 N C -1.224 174.282 175.510 -0.007 0.000 1.369 133 N CA -0.343 52.718 53.050 0.018 0.000 0.867 133 N CB 0.476 38.983 38.487 0.034 0.000 1.341 133 N HN 0.371 nan 8.380 nan 0.000 0.495 134 K N 1.987 122.369 120.400 -0.029 0.000 2.491 134 K HA 0.096 4.416 4.320 -0.000 0.000 0.279 134 K C -2.401 174.166 176.600 -0.055 0.000 1.026 134 K CA -0.953 55.308 56.287 -0.042 0.000 1.070 134 K CB -0.122 32.344 32.500 -0.057 0.000 0.887 134 K HN 0.072 nan 8.250 nan 0.000 0.481 135 P HA 0.151 nan 4.420 nan 0.000 0.284 135 P C 0.074 177.336 177.300 -0.064 0.000 1.343 135 P CA -0.023 63.049 63.100 -0.045 0.000 0.826 135 P CB 0.647 32.334 31.700 -0.023 0.000 0.956 136 T N -0.497 113.997 114.554 -0.100 0.000 5.269 136 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 136 T C 0.171 174.783 174.700 -0.147 0.000 2.220 136 T CA -0.419 61.616 62.100 -0.109 0.000 3.810 136 T CB -2.377 66.447 68.868 -0.074 0.000 0.147 136 T HN 0.481 nan 8.240 nan 0.000 0.574 137 N N 2.854 121.455 118.700 -0.166 0.000 2.529 137 N HA 0.543 5.283 4.740 -0.000 0.000 0.278 137 N C 0.848 176.184 175.510 -0.291 0.000 1.146 137 N CA 0.215 53.160 53.050 -0.175 0.000 0.980 137 N CB 0.649 39.056 38.487 -0.133 0.000 1.124 137 N HN 0.699 nan 8.380 nan 0.000 0.458 138 G N 0.269 108.936 108.800 -0.222 0.000 2.771 138 G HA2 0.221 4.181 3.960 -0.000 0.000 0.242 138 G HA3 0.221 4.181 3.960 -0.000 0.000 0.242 138 G C -0.609 174.121 174.900 -0.283 0.000 1.233 138 G CA -0.416 44.534 45.100 -0.250 0.000 0.858 138 G HN 0.522 nan 8.290 nan 0.000 0.591 139 F N -1.066 118.929 119.950 0.074 0.000 2.379 139 F HA 0.453 4.980 4.527 -0.000 0.000 0.332 139 F C 0.442 176.346 175.800 0.175 0.000 1.096 139 F CA -0.571 57.525 58.000 0.160 0.000 1.105 139 F CB 2.053 41.243 39.000 0.316 0.000 1.189 139 F HN 0.099 nan 8.300 nan 0.000 0.515 140 V N 3.580 123.694 119.914 0.333 0.000 2.378 140 V HA 0.341 4.460 4.120 -0.000 0.000 0.288 140 V C -1.079 175.196 176.094 0.301 0.000 1.016 140 V CA -0.960 61.489 62.300 0.247 0.000 0.840 140 V CB 0.900 32.722 31.823 -0.003 0.000 0.994 140 V HN 0.579 nan 8.190 nan 0.000 0.431 141 Y N 4.153 124.585 120.300 0.219 0.000 2.391 141 Y HA 0.582 5.132 4.550 0.000 0.000 0.341 141 Y C 0.593 176.562 175.900 0.115 0.000 0.965 141 Y CA -0.799 57.398 58.100 0.162 0.000 1.067 141 Y CB 1.913 40.411 38.460 0.064 0.000 1.199 141 Y HN 0.792 nan 8.280 nan 0.000 0.450 142 H N 1.580 120.617 119.070 -0.057 0.000 2.825 142 H HA 0.236 4.792 4.556 -0.000 0.000 0.226 142 H C 0.427 175.684 175.328 -0.118 0.000 1.414 142 H CA -0.361 55.558 56.048 -0.216 0.000 1.198 142 H CB 0.126 29.380 29.762 -0.847 0.000 2.013 142 H HN 0.673 nan 8.280 nan 0.000 0.530 143 E N 2.420 122.524 120.200 -0.160 0.000 2.118 143 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 143 E C 1.904 178.476 176.600 -0.048 0.000 0.992 143 E CA 1.699 58.027 56.400 -0.120 0.000 0.804 143 E CB -0.196 29.492 29.700 -0.021 0.000 0.741 143 E HN 0.623 nan 8.360 nan 0.000 0.458 144 A N -0.291 122.526 122.820 -0.004 0.000 2.261 144 A HA 0.010 4.330 4.320 -0.000 0.000 0.208 144 A C 1.818 179.438 177.584 0.060 0.000 1.223 144 A CA 1.221 53.277 52.037 0.031 0.000 0.833 144 A CB -0.829 18.192 19.000 0.034 0.000 0.830 144 A HN 0.374 nan 8.150 nan 0.000 0.483 145 T N -4.261 110.331 114.554 0.063 0.000 3.065 145 T HA 0.322 4.672 4.350 -0.000 0.000 0.252 145 T C 0.156 174.936 174.700 0.133 0.000 1.099 145 T CA 0.390 62.564 62.100 0.124 0.000 1.063 145 T CB 0.064 69.043 68.868 0.186 0.000 0.948 145 T HN 0.154 nan 8.240 nan 0.000 0.506 146 V N 0.899 120.880 119.914 0.112 0.000 2.555 146 V HA 0.672 4.792 4.120 -0.000 0.000 0.283 146 V C 0.779 176.968 176.094 0.157 0.000 1.020 146 V CA -0.378 62.022 62.300 0.167 0.000 0.883 146 V CB 0.553 32.475 31.823 0.166 0.000 1.030 146 V HN 0.577 nan 8.190 nan 0.000 0.448 147 G N 3.552 112.450 108.800 0.163 0.000 2.132 147 G HA2 0.122 4.082 3.960 -0.000 0.000 0.228 147 G HA3 0.122 4.082 3.960 -0.000 0.000 0.228 147 G C 0.801 175.733 174.900 0.054 0.000 1.000 147 G CA 0.709 45.865 45.100 0.093 0.000 0.693 147 G HN 2.364 nan 8.290 nan 0.000 0.515 148 A N -1.419 121.438 122.820 0.062 0.000 5.218 148 A HA 0.110 4.430 4.320 -0.000 0.000 0.318 148 A C 2.665 180.267 177.584 0.030 0.000 1.887 148 A CA 2.865 54.928 52.037 0.043 0.000 0.712 148 A CB -1.265 17.754 19.000 0.031 0.000 1.343 148 A HN 2.212 nan 8.150 nan 0.000 0.377 149 G N -0.754 108.058 108.800 0.020 0.000 2.985 149 G HA2 0.443 4.403 3.960 -0.000 0.000 0.209 149 G HA3 0.443 4.403 3.960 -0.000 0.000 0.209 149 G C 0.550 175.453 174.900 0.006 0.000 1.165 149 G CA 0.456 45.565 45.100 0.014 0.000 0.776 149 G HN 0.755 nan 8.290 nan 0.000 0.541 150 L N 2.176 123.401 121.223 0.003 0.000 2.540 150 L HA 0.140 4.480 4.340 -0.000 0.000 0.276 150 L C -1.424 175.446 176.870 -0.000 0.000 1.212 150 L CA -1.166 53.669 54.840 -0.009 0.000 0.893 150 L CB 0.636 42.685 42.059 -0.016 0.000 1.138 150 L HN 0.004 nan 8.230 nan 0.000 0.491 151 P HA 0.040 nan 4.420 nan 0.000 0.231 151 P C 0.646 177.975 177.300 0.048 0.000 1.756 151 P CA 0.394 63.504 63.100 0.015 0.000 0.990 151 P CB 0.032 31.733 31.700 0.000 0.000 1.973 152 I N 0.234 120.838 120.570 0.056 0.000 2.556 152 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 152 I C 2.407 178.594 176.117 0.116 0.000 1.105 152 I CA 0.627 61.990 61.300 0.105 0.000 1.436 152 I CB -0.131 37.930 38.000 0.101 0.000 1.139 152 I HN 0.010 nan 8.210 nan 0.000 0.438 153 I N 0.733 121.322 120.570 0.031 0.000 2.286 153 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 153 I C 2.774 178.877 176.117 -0.023 0.000 1.104 153 I CA 1.437 62.715 61.300 -0.037 0.000 1.397 153 I CB -0.306 37.563 38.000 -0.218 0.000 1.072 153 I HN 0.275 nan 8.210 nan 0.000 0.417 154 S N 1.180 116.890 115.700 0.016 0.000 2.382 154 S HA -0.237 4.233 4.470 -0.000 0.000 0.228 154 S C 2.050 176.707 174.600 0.094 0.000 1.027 154 S CA 0.952 59.180 58.200 0.047 0.000 0.991 154 S CB -0.931 62.321 63.200 0.087 0.000 0.823 154 S HN 0.455 nan 8.310 nan 0.000 0.469 155 F N 2.214 122.156 119.950 -0.014 0.000 2.186 155 F HA 0.208 4.735 4.527 -0.000 0.000 0.299 155 F C 1.908 177.709 175.800 0.002 0.000 1.090 155 F CA 0.740 58.737 58.000 -0.005 0.000 1.307 155 F CB -0.392 38.597 39.000 -0.018 0.000 1.019 155 F HN 0.154 nan 8.300 nan 0.000 0.489 156 L N -0.210 120.967 121.223 -0.075 0.000 2.027 156 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 156 L C 2.792 179.565 176.870 -0.163 0.000 1.074 156 L CA 1.024 55.770 54.840 -0.158 0.000 0.745 156 L CB -0.594 41.453 42.059 -0.021 0.000 0.898 156 L HN 0.014 nan 8.230 nan 0.000 0.433 157 R N 0.105 120.541 120.500 -0.107 0.000 2.082 157 R HA -0.223 4.117 4.340 -0.000 0.000 0.234 157 R C 2.052 178.292 176.300 -0.100 0.000 1.136 157 R CA 1.732 57.771 56.100 -0.100 0.000 0.935 157 R CB -0.751 29.487 30.300 -0.104 0.000 0.842 157 R HN 0.469 nan 8.270 nan 0.000 0.430 158 E N 1.241 121.385 120.200 -0.094 0.000 2.038 158 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 158 E C 2.149 178.680 176.600 -0.115 0.000 1.000 158 E CA 1.733 58.090 56.400 -0.072 0.000 0.803 158 E CB -0.189 29.500 29.700 -0.018 0.000 0.750 158 E HN 0.452 nan 8.360 nan 0.000 0.448 159 I N -0.706 119.718 120.570 -0.242 0.000 2.264 159 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 159 I C 2.008 178.048 176.117 -0.130 0.000 1.111 159 I CA 0.899 62.065 61.300 -0.223 0.000 1.382 159 I CB -0.460 37.293 38.000 -0.412 0.000 1.060 159 I HN 0.081 nan 8.210 nan 0.000 0.418 160 I N 1.737 122.233 120.570 -0.124 0.000 2.179 160 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 160 I C 2.812 178.900 176.117 -0.047 0.000 1.088 160 I CA 1.675 62.933 61.300 -0.071 0.000 1.357 160 I CB -1.558 36.406 38.000 -0.059 0.000 1.051 160 I HN 0.444 nan 8.210 nan 0.000 0.409 161 Q N 0.263 120.035 119.800 -0.046 0.000 2.152 161 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 161 Q C 2.004 177.992 176.000 -0.020 0.000 0.985 161 Q CA 2.290 58.078 55.803 -0.025 0.000 0.863 161 Q CB -0.455 28.271 28.738 -0.020 0.000 0.904 161 Q HN 0.682 nan 8.270 nan 0.000 0.422 162 T N -3.632 110.905 114.554 -0.028 0.000 3.118 162 T HA 0.174 4.524 4.350 -0.000 0.000 0.260 162 T C 1.328 176.016 174.700 -0.021 0.000 1.139 162 T CA 0.781 62.870 62.100 -0.020 0.000 1.085 162 T CB 0.388 69.245 68.868 -0.018 0.000 0.934 162 T HN 0.489 nan 8.240 nan 0.000 0.518 163 G N 0.454 109.239 108.800 -0.025 0.000 2.211 163 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.201 163 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.201 163 G C -0.213 174.672 174.900 -0.026 0.000 0.997 163 G CA -0.055 45.032 45.100 -0.022 0.000 0.652 163 G HN 0.680 nan 8.290 nan 0.000 0.500 164 D N 1.118 121.498 120.400 -0.033 0.000 2.361 164 D HA 0.513 5.153 4.640 -0.000 0.000 0.239 164 D C 0.322 176.610 176.300 -0.020 0.000 1.200 164 D CA 0.347 54.331 54.000 -0.027 0.000 0.915 164 D CB 0.489 41.276 40.800 -0.021 0.000 1.170 164 D HN 0.443 nan 8.370 nan 0.000 0.444 165 E N 0.541 120.738 120.200 -0.005 0.000 2.246 165 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 165 E C -0.799 175.808 176.600 0.013 0.000 0.880 165 E CA -0.920 55.478 56.400 -0.003 0.000 0.762 165 E CB 1.984 31.682 29.700 -0.003 0.000 1.180 165 E HN 0.127 nan 8.360 nan 0.000 0.416 166 V N 2.965 122.883 119.914 0.007 0.000 2.740 166 V HA -0.029 4.091 4.120 -0.000 0.000 0.303 166 V C 0.893 176.999 176.094 0.019 0.000 1.054 166 V CA 0.575 62.887 62.300 0.021 0.000 1.106 166 V CB 0.749 32.577 31.823 0.009 0.000 0.957 166 V HN 0.836 nan 8.190 nan 0.000 0.486 167 E N 2.248 122.468 120.200 0.032 0.000 2.367 167 E HA 0.235 4.585 4.350 -0.000 0.000 0.204 167 E C 0.411 177.024 176.600 0.021 0.000 0.840 167 E CA -0.039 56.375 56.400 0.023 0.000 1.051 167 E CB 0.978 30.696 29.700 0.029 0.000 1.051 167 E HN 0.624 nan 8.360 nan 0.000 0.509 168 K N 0.978 121.400 120.400 0.038 0.000 2.557 168 K HA 0.417 4.737 4.320 -0.000 0.000 0.261 168 K C -1.974 174.667 176.600 0.070 0.000 0.932 168 K CA -0.370 55.942 56.287 0.041 0.000 0.829 168 K CB 1.724 34.248 32.500 0.039 0.000 1.358 168 K HN -0.079 nan 8.250 nan 0.000 0.430 169 I N 2.512 123.131 120.570 0.081 0.000 2.545 169 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 169 I C -0.957 175.267 176.117 0.178 0.000 1.040 169 I CA -0.662 60.720 61.300 0.136 0.000 1.068 169 I CB 2.292 40.382 38.000 0.150 0.000 1.251 169 I HN 0.581 nan 8.210 nan 0.000 0.424 170 E N 3.836 124.176 120.200 0.232 0.000 2.265 170 E HA 0.642 4.992 4.350 -0.000 0.000 0.262 170 E C -0.728 176.079 176.600 0.345 0.000 0.889 170 E CA -0.521 56.062 56.400 0.305 0.000 0.789 170 E CB 2.582 32.445 29.700 0.272 0.000 1.221 170 E HN 0.808 nan 8.360 nan 0.000 0.414 171 G N 2.230 111.176 108.800 0.243 0.000 2.695 171 G HA2 0.608 4.568 3.960 -0.000 0.000 0.290 171 G HA3 0.608 4.568 3.960 -0.000 0.000 0.290 171 G C -1.127 173.557 174.900 -0.359 0.000 1.410 171 G CA -0.631 44.269 45.100 -0.334 0.000 0.844 171 G HN 0.409 nan 8.290 nan 0.000 0.478 172 I N 1.199 121.378 120.570 -0.651 0.000 2.428 172 I HA 0.251 4.421 4.170 -0.000 0.000 0.279 172 I C -0.601 175.331 176.117 -0.309 0.000 1.040 172 I CA -0.448 60.686 61.300 -0.278 0.000 1.171 172 I CB 1.048 38.860 38.000 -0.313 0.000 1.312 172 I HN 0.346 nan 8.210 nan 0.000 0.470 173 F N 2.941 122.927 119.950 0.061 0.000 2.660 173 F HA 0.240 4.767 4.527 -0.000 0.000 0.297 173 F C 1.070 176.931 175.800 0.101 0.000 1.132 173 F CA -0.256 57.787 58.000 0.072 0.000 1.372 173 F CB 0.230 39.279 39.000 0.083 0.000 1.003 173 F HN 0.275 nan 8.300 nan 0.000 0.524 174 S N -0.275 115.575 115.700 0.249 0.000 2.707 174 S HA 0.535 5.005 4.470 -0.000 0.000 0.303 174 S C 1.096 175.795 174.600 0.165 0.000 1.132 174 S CA -0.265 58.060 58.200 0.210 0.000 1.046 174 S CB 1.006 64.347 63.200 0.235 0.000 1.004 174 S HN 0.353 nan 8.310 nan 0.000 0.483 175 G N 3.038 111.920 108.800 0.138 0.000 2.418 175 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 175 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 175 G C 1.214 176.236 174.900 0.203 0.000 1.158 175 G CA 1.541 46.725 45.100 0.140 0.000 0.771 175 G HN 0.679 nan 8.290 nan 0.000 0.545 176 T N 1.308 115.970 114.554 0.180 0.000 2.708 176 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 176 T C 2.413 177.247 174.700 0.223 0.000 1.037 176 T CA 0.916 63.141 62.100 0.208 0.000 1.146 176 T CB -0.214 68.737 68.868 0.137 0.000 0.865 176 T HN 0.134 nan 8.240 nan 0.000 0.435 177 L N 0.730 122.067 121.223 0.190 0.000 2.156 177 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 177 L C 2.850 179.929 176.870 0.350 0.000 1.095 177 L CA 0.752 55.737 54.840 0.241 0.000 0.770 177 L CB -0.575 41.567 42.059 0.138 0.000 0.914 177 L HN 0.283 nan 8.230 nan 0.000 0.439 178 S N -0.405 115.456 115.700 0.269 0.000 2.348 178 S HA -0.272 4.198 4.470 -0.000 0.000 0.221 178 S C 2.086 176.842 174.600 0.260 0.000 1.033 178 S CA 1.408 59.746 58.200 0.231 0.000 1.010 178 S CB -0.352 62.936 63.200 0.147 0.000 0.891 178 S HN 0.478 nan 8.310 nan 0.000 0.442 179 Y N 1.943 122.322 120.300 0.131 0.000 2.114 179 Y HA -0.070 4.481 4.550 0.000 0.000 0.284 179 Y C 1.991 177.910 175.900 0.031 0.000 1.143 179 Y CA 1.788 59.928 58.100 0.067 0.000 1.135 179 Y CB -0.628 37.856 38.460 0.041 0.000 0.980 179 Y HN 0.302 nan 8.280 nan 0.000 0.499 180 I N -0.896 119.673 120.570 -0.002 0.000 2.194 180 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 180 I C 1.902 177.894 176.117 -0.208 0.000 1.093 180 I CA 1.725 62.885 61.300 -0.233 0.000 1.355 180 I CB -0.493 37.374 38.000 -0.221 0.000 1.046 180 I HN 0.177 nan 8.210 nan 0.000 0.413 181 F N 0.488 120.478 119.950 0.065 0.000 2.335 181 F HA -0.044 4.483 4.527 -0.000 0.000 0.296 181 F C 2.313 178.181 175.800 0.112 0.000 1.091 181 F CA 0.728 58.846 58.000 0.197 0.000 1.399 181 F CB -0.434 38.717 39.000 0.251 0.000 1.067 181 F HN 0.050 nan 8.300 nan 0.000 0.520 182 N N 0.291 119.090 118.700 0.165 0.000 2.223 182 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 182 N C 1.597 177.081 175.510 -0.043 0.000 1.016 182 N CA 1.143 54.231 53.050 0.064 0.000 0.863 182 N CB -0.193 38.321 38.487 0.044 0.000 0.983 182 N HN 0.308 nan 8.380 nan 0.000 0.429 183 E N -0.569 119.520 120.200 -0.186 0.000 2.250 183 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 183 E C 1.504 178.062 176.600 -0.071 0.000 0.986 183 E CA 0.030 56.293 56.400 -0.229 0.000 0.849 183 E CB -0.193 29.197 29.700 -0.517 0.000 0.797 183 E HN 0.294 nan 8.360 nan 0.000 0.482 184 F N 1.496 121.338 119.950 -0.180 0.000 2.118 184 F HA 0.091 4.618 4.527 -0.000 0.000 0.293 184 F C 1.009 176.803 175.800 -0.010 0.000 1.102 184 F CA 0.697 58.631 58.000 -0.110 0.000 1.247 184 F CB 0.212 39.117 39.000 -0.158 0.000 1.017 184 F HN -0.273 nan 8.300 nan 0.000 0.475 185 S N 0.108 115.770 115.700 -0.064 0.000 2.498 185 S HA 0.620 5.090 4.470 -0.000 0.000 0.317 185 S C -0.566 174.023 174.600 -0.017 0.000 1.090 185 S CA -0.137 57.986 58.200 -0.129 0.000 1.089 185 S CB 0.528 63.743 63.200 0.025 0.000 0.997 185 S HN 0.448 nan 8.310 nan 0.000 0.470 186 T N 0.675 115.177 114.554 -0.086 0.000 2.838 186 T HA 0.420 4.770 4.350 -0.000 0.000 0.292 186 T C 1.328 175.877 174.700 -0.251 0.000 1.113 186 T CA -0.150 61.885 62.100 -0.109 0.000 1.008 186 T CB 0.823 69.627 68.868 -0.106 0.000 1.259 186 T HN 0.565 nan 8.240 nan 0.000 0.520 187 S N -0.231 115.214 115.700 -0.425 0.000 2.400 187 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 187 S C 0.771 175.077 174.600 -0.491 0.000 1.025 187 S CA 0.617 58.267 58.200 -0.916 0.000 0.993 187 S CB -0.655 62.096 63.200 -0.749 0.000 0.808 187 S HN 0.672 nan 8.310 nan 0.000 0.478 188 Q N 2.182 121.823 119.800 -0.265 0.000 2.348 188 Q HA 0.496 4.836 4.340 -0.000 0.000 0.251 188 Q C -0.403 175.518 176.000 -0.131 0.000 1.113 188 Q CA 0.123 55.832 55.803 -0.156 0.000 0.902 188 Q CB 0.561 29.233 28.738 -0.110 0.000 1.333 188 Q HN 0.535 nan 8.270 nan 0.000 0.457 189 A N 4.972 127.734 122.820 -0.097 0.000 2.489 189 A HA 0.101 4.421 4.320 -0.000 0.000 0.289 189 A C 0.646 178.188 177.584 -0.070 0.000 1.216 189 A CA -0.220 51.774 52.037 -0.070 0.000 0.883 189 A CB -0.547 18.442 19.000 -0.018 0.000 1.110 189 A HN 0.818 nan 8.150 nan 0.000 0.523 190 N N 1.279 119.921 118.700 -0.096 0.000 2.604 190 N HA 0.395 5.135 4.740 -0.000 0.000 0.297 190 N C -0.401 175.066 175.510 -0.072 0.000 1.266 190 N CA -0.289 52.715 53.050 -0.076 0.000 0.961 190 N CB 0.848 39.288 38.487 -0.079 0.000 1.166 190 N HN 0.386 nan 8.380 nan 0.000 0.601 191 D N -0.854 119.521 120.400 -0.042 0.000 2.395 191 D HA 0.055 4.695 4.640 -0.000 0.000 0.213 191 D C 0.164 176.473 176.300 0.015 0.000 1.110 191 D CA -0.367 53.624 54.000 -0.015 0.000 0.835 191 D CB -0.325 40.474 40.800 -0.001 0.000 0.965 191 D HN 0.225 nan 8.370 nan 0.000 0.505 192 V N 1.078 120.993 119.914 0.002 0.000 2.752 192 V HA -0.081 4.039 4.120 -0.000 0.000 0.306 192 V C 0.767 177.002 176.094 0.235 0.000 1.099 192 V CA 0.395 62.739 62.300 0.072 0.000 1.240 192 V CB 0.046 31.900 31.823 0.051 0.000 0.887 192 V HN 0.101 nan 8.190 nan 0.000 0.499 193 K N 3.699 124.231 120.400 0.221 0.000 2.138 193 K HA 0.338 4.658 4.320 -0.000 0.000 0.263 193 K C 0.497 177.193 176.600 0.161 0.000 0.965 193 K CA -0.647 55.800 56.287 0.267 0.000 0.868 193 K CB 1.231 33.804 32.500 0.122 0.000 1.083 193 K HN 0.445 nan 8.250 nan 0.000 0.443 194 F N 2.136 121.944 119.950 -0.237 0.000 2.043 194 F HA -0.329 4.198 4.527 0.000 0.000 0.297 194 F C 2.111 177.726 175.800 -0.308 0.000 1.118 194 F CA 2.079 59.695 58.000 -0.639 0.000 1.202 194 F CB -0.294 38.270 39.000 -0.726 0.000 0.965 194 F HN 0.614 nan 8.300 nan 0.000 0.482 195 S N 0.211 115.871 115.700 -0.067 0.000 2.393 195 S HA -0.307 4.163 4.470 -0.000 0.000 0.234 195 S C 1.718 176.219 174.600 -0.164 0.000 1.064 195 S CA 1.734 59.860 58.200 -0.123 0.000 1.088 195 S CB -0.680 62.492 63.200 -0.046 0.000 0.939 195 S HN 0.494 nan 8.310 nan 0.000 0.448 196 D N 0.683 121.018 120.400 -0.108 0.000 2.092 196 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 196 D C 2.309 178.525 176.300 -0.141 0.000 0.994 196 D CA 1.713 55.658 54.000 -0.092 0.000 0.828 196 D CB -0.817 39.958 40.800 -0.041 0.000 0.963 196 D HN 0.474 nan 8.370 nan 0.000 0.450 197 V N 0.421 120.213 119.914 -0.204 0.000 2.343 197 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 197 V C 2.619 178.542 176.094 -0.286 0.000 1.051 197 V CA 2.183 64.327 62.300 -0.259 0.000 1.036 197 V CB -1.280 30.343 31.823 -0.332 0.000 0.654 197 V HN 0.153 nan 8.190 nan 0.000 0.451 198 V N -0.979 118.685 119.914 -0.416 0.000 2.358 198 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 198 V C 2.650 178.657 176.094 -0.144 0.000 1.047 198 V CA 2.235 64.344 62.300 -0.318 0.000 1.035 198 V CB -1.363 30.227 31.823 -0.388 0.000 0.658 198 V HN 0.513 nan 8.190 nan 0.000 0.452 199 K N 0.451 120.769 120.400 -0.138 0.000 2.044 199 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 199 K C 2.206 178.781 176.600 -0.040 0.000 1.049 199 K CA 1.944 58.188 56.287 -0.072 0.000 0.927 199 K CB -0.561 31.896 32.500 -0.071 0.000 0.713 199 K HN 0.469 nan 8.250 nan 0.000 0.443 200 V N 1.210 121.094 119.914 -0.049 0.000 2.358 200 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 200 V C 2.341 178.442 176.094 0.012 0.000 1.047 200 V CA 1.955 64.246 62.300 -0.016 0.000 1.035 200 V CB -0.705 31.105 31.823 -0.020 0.000 0.658 200 V HN 0.375 nan 8.190 nan 0.000 0.452 201 A N -0.539 122.301 122.820 0.033 0.000 1.948 201 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 201 A C 2.378 180.003 177.584 0.069 0.000 1.177 201 A CA 2.158 54.237 52.037 0.070 0.000 0.636 201 A CB -0.477 18.592 19.000 0.115 0.000 0.815 201 A HN 0.418 nan 8.150 nan 0.000 0.449 202 K N -0.121 120.307 120.400 0.046 0.000 2.025 202 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 202 K C 2.166 178.800 176.600 0.056 0.000 1.049 202 K CA 1.667 57.987 56.287 0.055 0.000 0.933 202 K CB -0.294 32.230 32.500 0.039 0.000 0.714 202 K HN 0.519 nan 8.250 nan 0.000 0.438 203 K N 0.887 121.310 120.400 0.039 0.000 2.020 203 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 203 K C 2.071 178.706 176.600 0.057 0.000 1.050 203 K CA 1.511 57.820 56.287 0.036 0.000 0.929 203 K CB -0.156 32.356 32.500 0.020 0.000 0.714 203 K HN 0.132 nan 8.250 nan 0.000 0.443 204 L N -0.688 120.584 121.223 0.082 0.000 2.465 204 L HA 0.045 4.385 4.340 -0.000 0.000 0.224 204 L C 1.312 178.305 176.870 0.205 0.000 1.145 204 L CA 0.723 55.656 54.840 0.154 0.000 0.834 204 L CB -0.351 41.808 42.059 0.168 0.000 0.944 204 L HN 0.667 nan 8.230 nan 0.000 0.451 205 G N -1.263 107.636 108.800 0.165 0.000 2.132 205 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.234 205 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.234 205 G C 0.331 175.262 174.900 0.052 0.000 0.989 205 G CA 0.023 45.170 45.100 0.079 0.000 0.676 205 G HN 0.288 nan 8.290 nan 0.000 0.522 206 Y N 1.304 121.546 120.300 -0.097 0.000 2.516 206 Y HA 0.214 4.764 4.550 0.000 0.000 0.291 206 Y C 2.273 178.150 175.900 -0.039 0.000 1.131 206 Y CA 1.389 59.422 58.100 -0.111 0.000 1.281 206 Y CB 0.001 38.321 38.460 -0.233 0.000 1.013 206 Y HN 0.549 nan 8.280 nan 0.000 0.554 207 T N -2.753 111.879 114.554 0.130 0.000 2.919 207 T HA 0.344 4.694 4.350 -0.000 0.000 0.282 207 T C 0.107 174.836 174.700 0.048 0.000 1.020 207 T CA -1.072 61.078 62.100 0.083 0.000 0.994 207 T CB 1.975 70.888 68.868 0.075 0.000 1.180 207 T HN -0.185 nan 8.240 nan 0.000 0.566 208 E N 0.797 121.018 120.200 0.036 0.000 2.376 208 E HA 0.233 4.583 4.350 -0.000 0.000 0.254 208 E C -1.550 175.064 176.600 0.024 0.000 1.213 208 E CA -2.031 54.383 56.400 0.023 0.000 0.945 208 E CB 0.440 30.148 29.700 0.013 0.000 1.057 208 E HN 0.430 nan 8.360 nan 0.000 0.479 209 P HA -0.124 nan 4.420 nan 0.000 0.216 209 P C 0.100 177.415 177.300 0.025 0.000 1.153 209 P CA 1.400 64.513 63.100 0.021 0.000 0.858 209 P CB 0.289 31.998 31.700 0.015 0.000 0.789 210 D N -1.836 118.569 120.400 0.009 0.000 2.460 210 D HA 0.146 4.786 4.640 -0.000 0.000 0.232 210 D C -1.948 174.333 176.300 -0.031 0.000 1.079 210 D CA -2.387 51.609 54.000 -0.007 0.000 0.864 210 D CB 1.102 41.879 40.800 -0.039 0.000 1.048 210 D HN -0.099 nan 8.370 nan 0.000 0.523 211 P HA -0.121 nan 4.420 nan 0.000 0.221 211 P C 1.089 178.328 177.300 -0.100 0.000 1.141 211 P CA 0.791 63.901 63.100 0.016 0.000 0.794 211 P CB 0.379 32.172 31.700 0.154 0.000 0.764 212 R N -0.354 119.972 120.500 -0.289 0.000 2.096 212 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 212 R C 1.737 177.935 176.300 -0.171 0.000 1.127 212 R CA 1.317 57.190 56.100 -0.378 0.000 0.968 212 R CB -1.036 28.970 30.300 -0.491 0.000 0.861 212 R HN 0.237 nan 8.270 nan 0.000 0.440 213 D N 0.347 120.681 120.400 -0.109 0.000 2.309 213 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 213 D C 0.598 176.886 176.300 -0.021 0.000 0.968 213 D CA 1.095 55.065 54.000 -0.051 0.000 0.882 213 D CB 0.008 40.791 40.800 -0.028 0.000 0.918 213 D HN 0.350 nan 8.370 nan 0.000 0.503 214 D N -0.181 120.205 120.400 -0.023 0.000 2.394 214 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 214 D C 2.252 178.538 176.300 -0.023 0.000 0.990 214 D CA -0.022 53.979 54.000 0.002 0.000 0.902 214 D CB 0.359 41.172 40.800 0.021 0.000 1.038 214 D HN 0.211 nan 8.370 nan 0.000 0.499 215 L N 1.944 123.147 121.223 -0.034 0.000 2.395 215 L HA -0.075 4.265 4.340 -0.000 0.000 0.218 215 L C 1.729 178.587 176.870 -0.020 0.000 1.130 215 L CA 0.461 55.285 54.840 -0.026 0.000 0.826 215 L CB -0.319 41.771 42.059 0.051 0.000 0.941 215 L HN 0.021 nan 8.230 nan 0.000 0.451 216 N N 0.448 119.136 118.700 -0.019 0.000 2.512 216 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 216 N C 1.478 177.039 175.510 0.084 0.000 1.073 216 N CA 1.008 54.065 53.050 0.013 0.000 0.911 216 N CB -0.396 38.081 38.487 -0.016 0.000 0.964 216 N HN 0.214 nan 8.380 nan 0.000 0.447 217 G N -0.010 108.853 108.800 0.105 0.000 2.189 217 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 217 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 217 G C 0.675 175.697 174.900 0.204 0.000 0.975 217 G CA 0.629 45.889 45.100 0.267 0.000 0.644 217 G HN 0.443 nan 8.290 nan 0.000 0.537 218 L N 1.261 122.547 121.223 0.106 0.000 1.970 218 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 218 L C 2.296 179.221 176.870 0.091 0.000 1.071 218 L CA 3.090 57.972 54.840 0.069 0.000 0.751 218 L CB -0.627 41.452 42.059 0.033 0.000 0.889 218 L HN 0.365 nan 8.230 nan 0.000 0.432 219 D N -1.066 119.393 120.400 0.098 0.000 2.228 219 D HA -0.181 4.459 4.640 -0.000 0.000 0.203 219 D C 1.896 178.274 176.300 0.130 0.000 0.988 219 D CA 1.613 55.677 54.000 0.107 0.000 0.864 219 D CB 0.297 41.160 40.800 0.104 0.000 0.928 219 D HN 0.349 nan 8.370 nan 0.000 0.469 220 V N 0.690 120.709 119.914 0.175 0.000 2.878 220 V HA -0.031 4.089 4.120 -0.000 0.000 0.250 220 V C 2.504 178.653 176.094 0.092 0.000 1.075 220 V CA 1.177 63.585 62.300 0.180 0.000 1.096 220 V CB 0.053 32.083 31.823 0.344 0.000 0.724 220 V HN 0.216 nan 8.190 nan 0.000 0.467 221 A N 0.404 123.305 122.820 0.135 0.000 2.014 221 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 221 A C 2.349 180.033 177.584 0.166 0.000 1.163 221 A CA 1.035 53.184 52.037 0.188 0.000 0.652 221 A CB -0.293 18.759 19.000 0.087 0.000 0.808 221 A HN 0.507 nan 8.150 nan 0.000 0.449 222 R N 0.123 120.682 120.500 0.099 0.000 2.073 222 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 222 R C 1.956 178.289 176.300 0.056 0.000 1.120 222 R CA 1.405 57.562 56.100 0.096 0.000 0.967 222 R CB -0.347 30.015 30.300 0.102 0.000 0.862 222 R HN 0.450 nan 8.270 nan 0.000 0.436 223 K N 0.607 121.002 120.400 -0.009 0.000 2.097 223 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 223 K C 2.038 178.453 176.600 -0.309 0.000 1.049 223 K CA 1.113 57.327 56.287 -0.122 0.000 0.933 223 K CB -0.029 32.367 32.500 -0.173 0.000 0.717 223 K HN -0.009 nan 8.250 nan 0.000 0.442 224 V N 1.097 120.802 119.914 -0.349 0.000 2.667 224 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 224 V C 1.919 177.859 176.094 -0.256 0.000 1.065 224 V CA 1.752 63.820 62.300 -0.387 0.000 1.083 224 V CB -0.348 31.289 31.823 -0.310 0.000 0.692 224 V HN 0.357 nan 8.190 nan 0.000 0.468 225 T N 0.227 114.708 114.554 -0.122 0.000 2.951 225 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 225 T C 1.757 176.343 174.700 -0.190 0.000 1.073 225 T CA 1.269 63.297 62.100 -0.120 0.000 1.134 225 T CB -0.120 68.780 68.868 0.053 0.000 0.884 225 T HN 0.356 nan 8.240 nan 0.000 0.479 226 I N 1.420 121.939 120.570 -0.084 0.000 2.235 226 I HA -0.123 4.047 4.170 -0.000 0.000 0.241 226 I C 2.649 178.738 176.117 -0.047 0.000 1.085 226 I CA 0.834 62.134 61.300 -0.001 0.000 1.378 226 I CB -0.555 37.590 38.000 0.242 0.000 1.076 226 I HN 0.121 nan 8.210 nan 0.000 0.415 227 V N -0.326 119.560 119.914 -0.046 0.000 2.407 227 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 227 V C 2.379 178.418 176.094 -0.092 0.000 1.055 227 V CA 1.921 64.206 62.300 -0.024 0.000 1.049 227 V CB -2.037 29.791 31.823 0.008 0.000 0.662 227 V HN 0.442 nan 8.190 nan 0.000 0.455 228 G N 0.367 109.061 108.800 -0.177 0.000 2.433 228 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 228 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 228 G C 1.752 176.512 174.900 -0.234 0.000 1.186 228 G CA 1.019 45.994 45.100 -0.209 0.000 0.779 228 G HN 0.507 nan 8.290 nan 0.000 0.543 229 R N -0.067 120.206 120.500 -0.378 0.000 2.083 229 R HA 0.007 4.347 4.340 -0.000 0.000 0.237 229 R C 2.629 178.776 176.300 -0.254 0.000 1.137 229 R CA 1.328 57.107 56.100 -0.536 0.000 0.951 229 R CB -0.485 29.011 30.300 -1.339 0.000 0.851 229 R HN 0.377 nan 8.270 nan 0.000 0.434 230 I N 0.412 120.919 120.570 -0.105 0.000 2.264 230 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 230 I C 1.793 177.912 176.117 0.003 0.000 1.111 230 I CA 1.253 62.602 61.300 0.082 0.000 1.382 230 I CB -0.141 37.924 38.000 0.110 0.000 1.060 230 I HN 0.100 nan 8.210 nan 0.000 0.418 231 S N -0.203 115.472 115.700 -0.040 0.000 2.561 231 S HA 0.110 4.580 4.470 -0.000 0.000 0.225 231 S C 1.513 176.088 174.600 -0.042 0.000 0.977 231 S CA 0.865 59.043 58.200 -0.037 0.000 0.926 231 S CB 0.394 63.570 63.200 -0.039 0.000 0.769 231 S HN 0.744 nan 8.310 nan 0.000 0.533 232 G N 0.311 109.078 108.800 -0.055 0.000 2.211 232 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.201 232 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.201 232 G C 0.034 174.893 174.900 -0.069 0.000 0.997 232 G CA -0.253 44.821 45.100 -0.045 0.000 0.652 232 G HN 0.347 nan 8.290 nan 0.000 0.500 233 V N 2.646 122.496 119.914 -0.107 0.000 2.389 233 V HA 0.337 4.457 4.120 -0.000 0.000 0.264 233 V C 0.498 176.500 176.094 -0.154 0.000 1.049 233 V CA -0.601 61.627 62.300 -0.120 0.000 0.932 233 V CB 1.487 33.224 31.823 -0.143 0.000 1.011 233 V HN 0.276 nan 8.190 nan 0.000 0.475 234 E N 3.936 124.068 120.200 -0.113 0.000 2.443 234 E HA 0.034 4.384 4.350 -0.000 0.000 0.310 234 E C -0.041 176.491 176.600 -0.112 0.000 1.202 234 E CA -0.039 56.292 56.400 -0.114 0.000 1.301 234 E CB 0.094 29.760 29.700 -0.056 0.000 1.104 234 E HN 0.479 nan 8.360 nan 0.000 0.487 235 V N 3.080 122.895 119.914 -0.165 0.000 2.493 235 V HA -0.088 4.032 4.120 -0.000 0.000 0.292 235 V C 1.761 177.826 176.094 -0.048 0.000 1.016 235 V CA 0.106 62.341 62.300 -0.108 0.000 1.097 235 V CB 0.576 32.296 31.823 -0.171 0.000 0.947 235 V HN 0.352 nan 8.190 nan 0.000 0.479 236 E N 3.038 123.251 120.200 0.022 0.000 2.051 236 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 236 E C 0.963 177.587 176.600 0.040 0.000 0.991 236 E CA 1.448 57.864 56.400 0.027 0.000 0.799 236 E CB 0.116 29.838 29.700 0.037 0.000 0.748 236 E HN 0.936 nan 8.360 nan 0.000 0.449 237 S N -2.633 113.120 115.700 0.088 0.000 2.663 237 S HA 0.234 4.704 4.470 -0.000 0.000 0.264 237 S C -2.800 171.859 174.600 0.098 0.000 1.112 237 S CA -1.014 57.227 58.200 0.069 0.000 0.823 237 S CB 1.417 64.627 63.200 0.016 0.000 1.111 237 S HN -0.271 nan 8.310 nan 0.000 0.476 238 P HA 0.103 nan 4.420 nan 0.000 0.239 238 P C 0.860 177.928 177.300 -0.387 0.000 1.184 238 P CA 1.410 64.460 63.100 -0.083 0.000 0.760 238 P CB -0.199 31.491 31.700 -0.017 0.000 0.884 239 T N -6.608 107.756 114.554 -0.318 0.000 3.209 239 T HA 0.098 4.448 4.350 -0.000 0.000 0.295 239 T C 1.155 175.684 174.700 -0.285 0.000 0.977 239 T CA 0.129 62.027 62.100 -0.336 0.000 0.922 239 T CB -0.706 68.061 68.868 -0.168 0.000 1.152 239 T HN 0.023 nan 8.240 nan 0.000 0.527 240 S N 1.029 116.592 115.700 -0.228 0.000 2.631 240 S HA 0.442 4.912 4.470 -0.000 0.000 0.217 240 S C 0.165 174.813 174.600 0.080 0.000 0.958 240 S CA -0.842 57.343 58.200 -0.024 0.000 0.920 240 S CB -0.971 62.281 63.200 0.088 0.000 0.776 240 S HN 0.689 nan 8.310 nan 0.000 0.517 241 F N -1.832 118.103 119.950 -0.025 0.000 2.685 241 F HA 0.813 5.339 4.527 -0.000 0.000 0.315 241 F C -3.380 172.407 175.800 -0.022 0.000 1.126 241 F CA -2.910 55.074 58.000 -0.027 0.000 0.950 241 F CB -0.307 38.670 39.000 -0.038 0.000 1.360 241 F HN -0.298 nan 8.300 nan 0.000 0.469 242 P HA 0.243 nan 4.420 nan 0.000 0.262 242 P C -1.127 176.201 177.300 0.045 0.000 1.199 242 P CA -0.052 63.085 63.100 0.061 0.000 0.763 242 P CB 1.111 32.861 31.700 0.085 0.000 0.790 243 V N 4.406 124.292 119.914 -0.047 0.000 2.488 243 V HA 0.220 4.340 4.120 -0.000 0.000 0.293 243 V C -0.603 175.511 176.094 0.032 0.000 1.027 243 V CA -0.603 61.683 62.300 -0.024 0.000 0.862 243 V CB 1.563 33.311 31.823 -0.126 0.000 1.008 243 V HN 0.501 nan 8.190 nan 0.000 0.428 244 Q N 5.054 124.903 119.800 0.081 0.000 2.423 244 Q HA 0.387 4.727 4.340 -0.000 0.000 0.235 244 Q C 0.070 176.227 176.000 0.260 0.000 1.100 244 Q CA 0.007 55.895 55.803 0.141 0.000 0.908 244 Q CB 0.941 29.752 28.738 0.122 0.000 1.312 244 Q HN 0.853 nan 8.270 nan 0.000 0.497 245 S N 3.637 119.432 115.700 0.159 0.000 2.579 245 S HA 0.126 4.596 4.470 -0.000 0.000 0.275 245 S C 0.731 175.414 174.600 0.138 0.000 1.345 245 S CA -0.343 57.940 58.200 0.139 0.000 1.031 245 S CB 0.433 63.669 63.200 0.060 0.000 0.892 245 S HN 0.822 nan 8.310 nan 0.000 0.529 246 L N 3.791 125.082 121.223 0.113 0.000 2.728 246 L HA 0.369 4.709 4.340 -0.000 0.000 0.238 246 L C -0.135 176.804 176.870 0.115 0.000 1.143 246 L CA -0.056 54.846 54.840 0.104 0.000 0.937 246 L CB -0.028 42.113 42.059 0.135 0.000 1.225 246 L HN 0.580 nan 8.230 nan 0.000 0.507 247 I N 1.901 122.521 120.570 0.082 0.000 2.396 247 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 247 I C -1.963 174.170 176.117 0.027 0.000 1.056 247 I CA -1.785 59.573 61.300 0.097 0.000 1.365 247 I CB 0.632 38.614 38.000 -0.030 0.000 1.407 247 I HN -0.215 nan 8.210 nan 0.000 0.509 248 P HA 0.043 nan 4.420 nan 0.000 0.263 248 P C 0.275 177.454 177.300 -0.202 0.000 1.195 248 P CA -0.047 62.880 63.100 -0.289 0.000 0.762 248 P CB 0.542 31.717 31.700 -0.875 0.000 0.799 249 K N 4.779 125.103 120.400 -0.126 0.000 2.117 249 K HA -0.242 4.078 4.320 -0.000 0.000 0.215 249 K C -0.797 175.776 176.600 -0.046 0.000 1.053 249 K CA 2.249 58.504 56.287 -0.053 0.000 0.935 249 K CB -1.843 30.651 32.500 -0.008 0.000 0.719 249 K HN 0.516 nan 8.250 nan 0.000 0.460 250 P HA -0.084 nan 4.420 nan 0.000 0.213 250 P C 0.947 178.247 177.300 0.001 0.000 1.169 250 P CA 0.832 63.929 63.100 -0.006 0.000 0.885 250 P CB 0.082 31.822 31.700 0.067 0.000 0.779 251 L N 0.385 121.592 121.223 -0.026 0.000 2.349 251 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 251 L C 2.287 179.224 176.870 0.111 0.000 1.130 251 L CA 1.617 56.515 54.840 0.096 0.000 0.791 251 L CB -1.770 40.407 42.059 0.196 0.000 0.918 251 L HN 0.195 nan 8.230 nan 0.000 0.444 252 E N -1.185 119.033 120.200 0.030 0.000 2.130 252 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 252 E C 1.201 177.790 176.600 -0.018 0.000 0.998 252 E CA 1.587 57.971 56.400 -0.028 0.000 0.806 252 E CB -0.443 29.234 29.700 -0.038 0.000 0.738 252 E HN 0.388 nan 8.360 nan 0.000 0.459 253 S N 1.302 117.007 115.700 0.008 0.000 2.667 253 S HA 0.170 4.640 4.470 -0.000 0.000 0.251 253 S C 0.166 174.783 174.600 0.027 0.000 1.075 253 S CA -0.158 58.048 58.200 0.011 0.000 1.130 253 S CB 0.122 63.329 63.200 0.012 0.000 0.795 253 S HN 0.347 nan 8.310 nan 0.000 0.462 254 V N -0.961 118.979 119.914 0.043 0.000 2.716 254 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 254 V C 0.671 176.790 176.094 0.041 0.000 1.053 254 V CA -0.893 61.443 62.300 0.060 0.000 0.984 254 V CB 1.304 33.194 31.823 0.112 0.000 1.021 254 V HN 0.139 nan 8.190 nan 0.000 0.467 255 K N 1.570 121.994 120.400 0.040 0.000 2.487 255 K HA 0.191 4.511 4.320 -0.000 0.000 0.192 255 K C 0.476 177.094 176.600 0.031 0.000 1.027 255 K CA 0.864 57.168 56.287 0.028 0.000 1.054 255 K CB 0.134 32.648 32.500 0.024 0.000 0.824 255 K HN 0.979 nan 8.250 nan 0.000 0.510 256 S N -2.202 113.529 115.700 0.050 0.000 2.588 256 S HA 0.488 4.958 4.470 -0.000 0.000 0.269 256 S C 0.369 175.024 174.600 0.091 0.000 1.157 256 S CA -0.628 57.603 58.200 0.053 0.000 0.824 256 S CB 1.669 64.897 63.200 0.046 0.000 1.126 256 S HN -0.039 nan 8.310 nan 0.000 0.464 257 A N 0.586 123.455 122.820 0.081 0.000 2.067 257 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 257 A C 1.322 178.995 177.584 0.148 0.000 1.158 257 A CA 1.841 53.955 52.037 0.127 0.000 0.661 257 A CB -1.068 17.980 19.000 0.080 0.000 0.801 257 A HN 0.824 nan 8.150 nan 0.000 0.452 258 D N -0.062 120.395 120.400 0.095 0.000 2.085 258 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 258 D C 2.024 178.365 176.300 0.069 0.000 0.981 258 D CA 1.474 55.515 54.000 0.067 0.000 0.834 258 D CB -0.280 40.547 40.800 0.045 0.000 0.992 258 D HN 0.598 nan 8.370 nan 0.000 0.457 259 E N -0.121 120.128 120.200 0.082 0.000 2.058 259 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 259 E C 1.984 178.639 176.600 0.093 0.000 0.997 259 E CA 0.654 57.100 56.400 0.077 0.000 0.801 259 E CB -0.288 29.461 29.700 0.081 0.000 0.746 259 E HN 0.274 nan 8.360 nan 0.000 0.450 260 F N 1.608 121.564 119.950 0.011 0.000 2.102 260 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 260 F C 2.083 177.891 175.800 0.013 0.000 1.105 260 F CA 1.010 59.014 58.000 0.007 0.000 1.239 260 F CB -0.196 38.802 39.000 -0.004 0.000 0.991 260 F HN -0.054 nan 8.300 nan 0.000 0.474 261 L N 0.934 122.090 121.223 -0.111 0.000 2.201 261 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 261 L C 2.408 179.170 176.870 -0.180 0.000 1.105 261 L CA 2.132 56.850 54.840 -0.205 0.000 0.775 261 L CB -1.008 41.056 42.059 0.010 0.000 0.913 261 L HN 0.543 nan 8.230 nan 0.000 0.440 262 E N -1.816 118.321 120.200 -0.104 0.000 2.276 262 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 262 E C 1.980 178.538 176.600 -0.069 0.000 0.983 262 E CA 0.421 56.780 56.400 -0.068 0.000 0.861 262 E CB -0.085 29.600 29.700 -0.026 0.000 0.817 262 E HN 0.139 nan 8.360 nan 0.000 0.485 263 K N 0.796 121.147 120.400 -0.083 0.000 2.243 263 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 263 K C 1.899 178.492 176.600 -0.012 0.000 1.051 263 K CA 0.358 56.633 56.287 -0.021 0.000 0.970 263 K CB -0.268 32.248 32.500 0.028 0.000 0.755 263 K HN 0.203 nan 8.250 nan 0.000 0.465 264 L N 1.252 122.355 121.223 -0.200 0.000 2.137 264 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 264 L C 1.731 178.617 176.870 0.026 0.000 1.085 264 L CA 2.325 57.052 54.840 -0.188 0.000 0.760 264 L CB -0.927 40.847 42.059 -0.475 0.000 0.893 264 L HN 0.398 nan 8.230 nan 0.000 0.434 265 S N -1.878 113.813 115.700 -0.015 0.000 2.465 265 S HA -0.174 4.296 4.470 -0.000 0.000 0.241 265 S C 1.415 176.018 174.600 0.006 0.000 1.000 265 S CA 1.168 59.369 58.200 0.003 0.000 0.964 265 S CB -0.736 62.452 63.200 -0.021 0.000 0.763 265 S HN 0.526 nan 8.310 nan 0.000 0.512 266 D N 0.216 120.618 120.400 0.003 0.000 2.363 266 D HA 0.091 4.731 4.640 -0.000 0.000 0.226 266 D C -0.157 175.848 176.300 -0.492 0.000 1.020 266 D CA 0.572 54.441 54.000 -0.218 0.000 0.892 266 D CB -0.153 40.465 40.800 -0.304 0.000 0.900 266 D HN 0.645 nan 8.370 nan 0.000 0.531 267 Y N -0.515 119.772 120.300 -0.022 0.000 2.738 267 Y HA 0.190 4.740 4.550 0.000 0.000 0.249 267 Y C 1.222 177.107 175.900 -0.025 0.000 1.157 267 Y CA -0.725 57.364 58.100 -0.019 0.000 1.189 267 Y CB 0.585 39.035 38.460 -0.018 0.000 1.262 267 Y HN -0.183 nan 8.280 nan 0.000 0.554 268 D N 0.750 121.201 120.400 0.086 0.000 2.224 268 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 268 D C 1.988 178.329 176.300 0.069 0.000 0.965 268 D CA 0.888 54.933 54.000 0.075 0.000 0.852 268 D CB 0.315 41.162 40.800 0.079 0.000 0.947 268 D HN 0.345 nan 8.370 nan 0.000 0.494 269 K N 0.953 121.377 120.400 0.041 0.000 2.020 269 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 269 K C 1.451 178.084 176.600 0.055 0.000 1.050 269 K CA 1.622 57.931 56.287 0.038 0.000 0.929 269 K CB 0.150 32.651 32.500 0.003 0.000 0.714 269 K HN 0.045 nan 8.250 nan 0.000 0.443 270 D N 0.803 121.233 120.400 0.049 0.000 2.092 270 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 270 D C 2.112 178.452 176.300 0.067 0.000 0.994 270 D CA 1.387 55.418 54.000 0.052 0.000 0.828 270 D CB -0.293 40.538 40.800 0.051 0.000 0.963 270 D HN 0.279 nan 8.370 nan 0.000 0.450 271 L N 1.056 122.306 121.223 0.046 0.000 2.131 271 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 271 L C 2.777 179.822 176.870 0.292 0.000 1.092 271 L CA 1.517 56.415 54.840 0.096 0.000 0.759 271 L CB -0.852 41.106 42.059 -0.169 0.000 0.903 271 L HN 0.169 nan 8.230 nan 0.000 0.435 272 T N -3.687 111.026 114.554 0.266 0.000 2.951 272 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 272 T C 1.745 176.522 174.700 0.127 0.000 1.073 272 T CA 0.866 63.118 62.100 0.253 0.000 1.134 272 T CB -0.075 68.911 68.868 0.196 0.000 0.884 272 T HN 0.339 nan 8.240 nan 0.000 0.479 273 Q N 0.066 119.928 119.800 0.103 0.000 2.096 273 Q HA 0.057 4.397 4.340 -0.000 0.000 0.197 273 Q C 2.260 178.304 176.000 0.073 0.000 0.964 273 Q CA 0.670 56.515 55.803 0.069 0.000 0.838 273 Q CB -0.173 28.597 28.738 0.053 0.000 0.906 273 Q HN 0.471 nan 8.270 nan 0.000 0.444 274 L N 1.593 122.874 121.223 0.097 0.000 2.042 274 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 274 L C 2.284 179.218 176.870 0.107 0.000 1.076 274 L CA 2.048 56.948 54.840 0.101 0.000 0.749 274 L CB -0.505 41.630 42.059 0.128 0.000 0.893 274 L HN 0.110 nan 8.230 nan 0.000 0.432 275 K N -0.276 120.197 120.400 0.122 0.000 2.057 275 K HA -0.274 4.046 4.320 -0.000 0.000 0.207 275 K C 2.333 178.952 176.600 0.031 0.000 1.049 275 K CA 1.910 58.231 56.287 0.057 0.000 0.931 275 K CB -0.218 32.224 32.500 -0.098 0.000 0.714 275 K HN 0.376 nan 8.250 nan 0.000 0.440 276 K N 0.810 121.228 120.400 0.029 0.000 2.057 276 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 276 K C 1.704 178.324 176.600 0.034 0.000 1.049 276 K CA 1.957 58.259 56.287 0.026 0.000 0.931 276 K CB 0.008 32.523 32.500 0.024 0.000 0.714 276 K HN 0.257 nan 8.250 nan 0.000 0.440 277 E N 0.235 120.457 120.200 0.037 0.000 2.110 277 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 277 E C 2.003 178.620 176.600 0.028 0.000 0.988 277 E CA 0.933 57.350 56.400 0.029 0.000 0.804 277 E CB -0.166 29.551 29.700 0.029 0.000 0.745 277 E HN 0.454 nan 8.360 nan 0.000 0.458 278 A N 2.053 124.901 122.820 0.047 0.000 1.829 278 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 278 A C 2.531 180.146 177.584 0.052 0.000 1.207 278 A CA 2.048 54.117 52.037 0.054 0.000 0.622 278 A CB -1.209 17.849 19.000 0.097 0.000 0.846 278 A HN 0.302 nan 8.150 nan 0.000 0.447 279 A N -1.576 121.305 122.820 0.102 0.000 2.023 279 A HA -0.230 4.090 4.320 -0.000 0.000 0.223 279 A C 2.216 179.850 177.584 0.082 0.000 1.180 279 A CA 2.676 54.814 52.037 0.170 0.000 0.659 279 A CB -1.542 17.547 19.000 0.148 0.000 0.817 279 A HN 0.506 nan 8.150 nan 0.000 0.466 280 T N -0.397 114.177 114.554 0.033 0.000 3.007 280 T HA -0.059 4.291 4.350 -0.000 0.000 0.270 280 T C 1.294 175.972 174.700 -0.038 0.000 1.107 280 T CA 1.488 63.592 62.100 0.006 0.000 1.118 280 T CB -0.203 68.669 68.868 0.006 0.000 0.889 280 T HN 0.734 nan 8.240 nan 0.000 0.506 281 E N 0.810 120.968 120.200 -0.069 0.000 2.474 281 E HA 0.158 4.508 4.350 -0.000 0.000 0.195 281 E C 0.244 176.699 176.600 -0.240 0.000 1.039 281 E CA -0.273 56.059 56.400 -0.113 0.000 0.881 281 E CB 0.266 29.914 29.700 -0.087 0.000 0.970 281 E HN 0.253 nan 8.360 nan 0.000 0.486 282 N N 1.441 119.911 118.700 -0.383 0.000 2.782 282 N HA -0.128 4.612 4.740 -0.000 0.000 0.251 282 N C -0.719 174.063 175.510 -1.212 0.000 1.101 282 N CA 1.042 53.451 53.050 -1.069 0.000 0.764 282 N CB -0.562 37.528 38.487 -0.662 0.000 1.122 282 N HN 0.144 nan 8.380 nan 0.000 0.561 283 K N 0.542 120.667 120.400 -0.457 0.000 2.156 283 K HA 0.633 4.953 4.320 -0.000 0.000 0.250 283 K C 0.017 176.736 176.600 0.199 0.000 0.955 283 K CA -0.551 55.677 56.287 -0.099 0.000 0.855 283 K CB 2.750 35.217 32.500 -0.056 0.000 1.101 283 K HN -0.037 nan 8.250 nan 0.000 0.434 284 V N 2.284 122.375 119.914 0.294 0.000 3.019 284 V HA 0.509 4.629 4.120 -0.000 0.000 0.317 284 V C -1.062 175.200 176.094 0.280 0.000 1.094 284 V CA -1.108 61.381 62.300 0.314 0.000 1.000 284 V CB 1.887 33.907 31.823 0.328 0.000 1.060 284 V HN 0.561 nan 8.190 nan 0.000 0.443 285 L N 5.663 127.069 121.223 0.305 0.000 2.295 285 L HA 0.737 5.077 4.340 -0.000 0.000 0.285 285 L C -0.157 176.916 176.870 0.338 0.000 1.035 285 L CA -0.560 54.485 54.840 0.342 0.000 0.806 285 L CB 1.309 43.647 42.059 0.465 0.000 1.214 285 L HN 0.507 nan 8.230 nan 0.000 0.426 286 R N 2.129 122.710 120.500 0.136 0.000 2.698 286 R HA 0.405 4.745 4.340 -0.000 0.000 0.275 286 R C -1.457 174.701 176.300 -0.236 0.000 1.001 286 R CA -0.803 55.256 56.100 -0.069 0.000 0.896 286 R CB 2.370 32.735 30.300 0.107 0.000 1.218 286 R HN 0.304 nan 8.270 nan 0.000 0.462 287 F N 4.017 123.611 119.950 -0.593 0.000 2.424 287 F HA 0.461 4.988 4.527 -0.000 0.000 0.356 287 F C 0.491 176.263 175.800 -0.047 0.000 1.110 287 F CA -0.583 57.212 58.000 -0.341 0.000 1.161 287 F CB 0.453 39.292 39.000 -0.268 0.000 1.115 287 F HN 0.442 nan 8.300 nan 0.000 0.507 288 I N 2.427 122.869 120.570 -0.213 0.000 3.042 288 I HA 0.879 5.049 4.170 -0.000 0.000 0.310 288 I C -0.610 175.515 176.117 0.013 0.000 1.117 288 I CA -1.057 60.258 61.300 0.025 0.000 1.003 288 I CB 2.299 40.411 38.000 0.187 0.000 1.228 288 I HN 0.612 nan 8.210 nan 0.000 0.443 289 G N 2.919 111.881 108.800 0.269 0.000 2.417 289 G HA2 0.508 4.468 3.960 -0.000 0.000 0.320 289 G HA3 0.508 4.468 3.960 -0.000 0.000 0.320 289 G C -1.391 173.642 174.900 0.221 0.000 1.204 289 G CA -0.616 44.610 45.100 0.210 0.000 0.923 289 G HN 0.765 nan 8.290 nan 0.000 0.466 290 K N 1.471 121.912 120.400 0.067 0.000 2.375 290 K HA 0.709 5.029 4.320 -0.000 0.000 0.249 290 K C -1.415 175.163 176.600 -0.036 0.000 0.942 290 K CA -0.677 55.644 56.287 0.056 0.000 0.806 290 K CB 2.602 35.124 32.500 0.037 0.000 1.227 290 K HN 0.276 nan 8.250 nan 0.000 0.430 291 V N 2.838 122.744 119.914 -0.015 0.000 2.567 291 V HA 0.200 4.320 4.120 -0.000 0.000 0.298 291 V C -1.206 174.867 176.094 -0.035 0.000 1.047 291 V CA -0.958 61.302 62.300 -0.067 0.000 0.880 291 V CB 1.661 33.440 31.823 -0.075 0.000 1.009 291 V HN 0.797 nan 8.190 nan 0.000 0.429 292 D N 3.510 123.880 120.400 -0.050 0.000 2.460 292 D HA 0.274 4.914 4.640 -0.000 0.000 0.232 292 D C 1.058 177.333 176.300 -0.042 0.000 1.079 292 D CA -0.185 53.796 54.000 -0.032 0.000 0.864 292 D CB 2.287 43.070 40.800 -0.028 0.000 1.048 292 D HN 0.444 nan 8.370 nan 0.000 0.523 293 V N 3.271 123.165 119.914 -0.034 0.000 2.343 293 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 293 V C 2.238 178.313 176.094 -0.031 0.000 1.051 293 V CA 1.835 64.113 62.300 -0.038 0.000 1.036 293 V CB -1.008 30.799 31.823 -0.028 0.000 0.654 293 V HN 0.498 nan 8.190 nan 0.000 0.451 294 A N 1.873 124.681 122.820 -0.021 0.000 1.869 294 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 294 A C 2.428 180.000 177.584 -0.021 0.000 1.203 294 A CA 3.555 55.581 52.037 -0.017 0.000 0.638 294 A CB -1.595 17.398 19.000 -0.012 0.000 0.831 294 A HN 0.949 nan 8.150 nan 0.000 0.450 295 T N -3.514 111.026 114.554 -0.024 0.000 3.107 295 T HA 0.271 4.621 4.350 -0.000 0.000 0.249 295 T C 0.469 175.150 174.700 -0.033 0.000 1.096 295 T CA 0.514 62.600 62.100 -0.025 0.000 1.012 295 T CB -0.323 68.532 68.868 -0.022 0.000 0.977 295 T HN 0.539 nan 8.240 nan 0.000 0.527 296 K N 1.537 121.911 120.400 -0.043 0.000 3.077 296 K HA -0.140 4.180 4.320 -0.000 0.000 0.264 296 K C -0.757 175.801 176.600 -0.070 0.000 1.008 296 K CA 0.490 56.742 56.287 -0.059 0.000 0.740 296 K CB -2.163 30.310 32.500 -0.046 0.000 1.273 296 K HN 0.641 nan 8.250 nan 0.000 0.477 297 S N -0.090 115.564 115.700 -0.077 0.000 2.478 297 S HA 0.613 5.083 4.470 -0.000 0.000 0.312 297 S C -0.019 174.493 174.600 -0.147 0.000 1.094 297 S CA -1.037 57.113 58.200 -0.083 0.000 1.081 297 S CB 2.541 65.714 63.200 -0.046 0.000 1.007 297 S HN 0.077 nan 8.310 nan 0.000 0.475 298 V N 2.737 122.506 119.914 -0.241 0.000 2.555 298 V HA 0.891 5.011 4.120 -0.000 0.000 0.302 298 V C -0.142 175.783 176.094 -0.283 0.000 1.038 298 V CA -0.441 61.583 62.300 -0.460 0.000 0.887 298 V CB 1.685 32.894 31.823 -1.024 0.000 0.991 298 V HN 1.122 nan 8.190 nan 0.000 0.434 299 S N 3.186 118.804 115.700 -0.138 0.000 2.565 299 S HA 0.853 5.323 4.470 -0.000 0.000 0.269 299 S C -1.521 173.119 174.600 0.067 0.000 1.153 299 S CA -0.727 57.531 58.200 0.096 0.000 0.835 299 S CB 2.073 65.297 63.200 0.041 0.000 1.122 299 S HN 0.499 nan 8.310 nan 0.000 0.462 300 V N 1.135 121.093 119.914 0.074 0.000 2.623 300 V HA 0.945 5.065 4.120 -0.000 0.000 0.304 300 V C 0.552 176.473 176.094 -0.288 0.000 1.054 300 V CA 0.537 62.774 62.300 -0.105 0.000 0.882 300 V CB 1.146 32.969 31.823 0.000 0.000 1.002 300 V HN 1.624 nan 8.190 nan 0.000 0.424 301 G N 3.658 112.117 108.800 -0.568 0.000 2.321 301 G HA2 0.426 4.386 3.960 -0.000 0.000 0.296 301 G HA3 0.426 4.386 3.960 -0.000 0.000 0.296 301 G C -1.478 173.162 174.900 -0.433 0.000 1.287 301 G CA -0.892 43.897 45.100 -0.518 0.000 0.846 301 G HN 0.567 nan 8.290 nan 0.000 0.508 302 I N 0.917 121.412 120.570 -0.125 0.000 2.452 302 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 302 I C 0.268 176.368 176.117 -0.028 0.000 1.079 302 I CA 0.185 61.465 61.300 -0.034 0.000 1.387 302 I CB 1.260 39.329 38.000 0.115 0.000 1.404 302 I HN 0.459 nan 8.210 nan 0.000 0.522 303 E N 5.970 126.168 120.200 -0.004 0.000 2.299 303 E HA 0.451 4.801 4.350 -0.000 0.000 0.265 303 E C -1.139 175.433 176.600 -0.047 0.000 0.911 303 E CA -0.825 55.544 56.400 -0.051 0.000 0.789 303 E CB 1.687 31.344 29.700 -0.071 0.000 1.246 303 E HN 0.306 nan 8.360 nan 0.000 0.427 304 K N 1.888 122.161 120.400 -0.211 0.000 2.183 304 K HA 0.396 4.716 4.320 -0.000 0.000 0.274 304 K C -1.223 175.121 176.600 -0.426 0.000 1.009 304 K CA -0.472 55.721 56.287 -0.158 0.000 0.888 304 K CB 0.931 33.367 32.500 -0.107 0.000 1.078 304 K HN 0.407 nan 8.250 nan 0.000 0.459 305 Y N 0.685 120.970 120.300 -0.026 0.000 2.391 305 Y HA 0.124 4.674 4.550 0.000 0.000 0.341 305 Y C -0.065 175.851 175.900 0.028 0.000 0.965 305 Y CA -1.034 57.024 58.100 -0.071 0.000 1.067 305 Y CB 1.732 40.090 38.460 -0.170 0.000 1.199 305 Y HN 0.614 nan 8.280 nan 0.000 0.450 306 D N 0.974 121.463 120.400 0.150 0.000 2.423 306 D HA -0.024 4.616 4.640 -0.000 0.000 0.238 306 D C 0.696 177.139 176.300 0.239 0.000 1.142 306 D CA 0.704 54.747 54.000 0.072 0.000 0.884 306 D CB 0.603 41.428 40.800 0.043 0.000 1.199 306 D HN 0.600 nan 8.370 nan 0.000 0.438 307 Y N 0.468 120.837 120.300 0.115 0.000 2.241 307 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 307 Y C 2.463 178.431 175.900 0.114 0.000 1.166 307 Y CA 0.479 58.642 58.100 0.106 0.000 1.203 307 Y CB -0.068 38.433 38.460 0.068 0.000 0.977 307 Y HN 0.326 nan 8.280 nan 0.000 0.529 308 S N -1.472 114.379 115.700 0.251 0.000 2.447 308 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 308 S C 0.432 175.124 174.600 0.155 0.000 1.006 308 S CA 0.349 58.644 58.200 0.159 0.000 0.957 308 S CB -0.651 62.604 63.200 0.093 0.000 0.773 308 S HN 0.443 nan 8.310 nan 0.000 0.507 309 H N 2.586 121.733 119.070 0.128 0.000 2.764 309 H HA 0.143 4.699 4.556 -0.000 0.000 0.341 309 H C -1.848 173.560 175.328 0.133 0.000 1.072 309 H CA -1.525 54.590 56.048 0.111 0.000 1.444 309 H CB 0.862 30.710 29.762 0.143 0.000 1.458 309 H HN -0.114 nan 8.280 nan 0.000 0.572 310 P HA -0.208 nan 4.420 nan 0.000 0.217 310 P C 0.923 178.453 177.300 0.383 0.000 1.148 310 P CA 1.061 64.311 63.100 0.249 0.000 0.828 310 P CB 0.067 31.866 31.700 0.165 0.000 0.783 311 F N 0.131 120.235 119.950 0.256 0.000 2.192 311 F HA -0.137 4.390 4.527 0.000 0.000 0.301 311 F C 2.152 177.926 175.800 -0.044 0.000 1.079 311 F CA 0.914 58.862 58.000 -0.086 0.000 1.303 311 F CB -1.560 37.044 39.000 -0.661 0.000 1.024 311 F HN -0.108 nan 8.300 nan 0.000 0.494 312 A N -1.655 121.321 122.820 0.259 0.000 2.265 312 A HA 0.199 4.519 4.320 -0.000 0.000 0.213 312 A C 1.408 179.067 177.584 0.125 0.000 1.255 312 A CA 0.893 53.047 52.037 0.195 0.000 0.862 312 A CB -0.571 18.586 19.000 0.261 0.000 0.852 312 A HN 0.168 nan 8.150 nan 0.000 0.484 313 S N -0.600 115.162 115.700 0.102 0.000 3.082 313 S HA 0.296 4.766 4.470 -0.000 0.000 0.253 313 S C 0.109 174.731 174.600 0.036 0.000 0.961 313 S CA -0.529 57.708 58.200 0.062 0.000 1.129 313 S CB -0.111 63.128 63.200 0.065 0.000 1.083 313 S HN 0.449 nan 8.310 nan 0.000 0.605 314 L N 1.908 123.143 121.223 0.020 0.000 2.482 314 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 314 L C 0.489 177.374 176.870 0.025 0.000 1.228 314 L CA 0.061 54.899 54.840 -0.004 0.000 0.827 314 L CB 0.310 42.344 42.059 -0.042 0.000 1.099 314 L HN -0.054 nan 8.230 nan 0.000 0.494 315 K N 1.371 121.787 120.400 0.027 0.000 2.185 315 K HA 0.354 4.674 4.320 -0.000 0.000 0.269 315 K C 0.680 177.333 176.600 0.089 0.000 0.987 315 K CA 0.383 56.700 56.287 0.051 0.000 0.865 315 K CB 1.436 33.957 32.500 0.035 0.000 1.090 315 K HN 0.791 nan 8.250 nan 0.000 0.450 316 G N 2.655 111.537 108.800 0.137 0.000 2.879 316 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.353 316 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.353 316 G C 0.509 175.583 174.900 0.291 0.000 1.182 316 G CA 1.486 46.722 45.100 0.226 0.000 0.957 316 G HN 0.761 nan 8.290 nan 0.000 0.587 317 S N 0.147 115.973 115.700 0.211 0.000 2.952 317 S HA 0.390 4.860 4.470 -0.000 0.000 0.251 317 S C -0.261 174.398 174.600 0.099 0.000 1.021 317 S CA 0.530 58.852 58.200 0.205 0.000 1.067 317 S CB 0.645 63.978 63.200 0.222 0.000 1.002 317 S HN 0.500 nan 8.310 nan 0.000 0.574 318 D N 3.212 123.646 120.400 0.056 0.000 2.488 318 D HA 0.145 4.785 4.640 -0.000 0.000 0.238 318 D C 0.256 176.530 176.300 -0.044 0.000 1.138 318 D CA 0.637 54.637 54.000 -0.002 0.000 0.873 318 D CB 0.430 41.216 40.800 -0.023 0.000 1.183 318 D HN 0.503 nan 8.370 nan 0.000 0.458 319 N N -0.092 118.568 118.700 -0.067 0.000 2.364 319 N HA 0.473 5.213 4.740 -0.000 0.000 0.264 319 N C -0.599 174.772 175.510 -0.231 0.000 1.263 319 N CA -0.593 52.373 53.050 -0.139 0.000 0.959 319 N CB 1.596 40.020 38.487 -0.105 0.000 1.204 319 N HN 0.106 nan 8.380 nan 0.000 0.550 320 V N 0.894 120.581 119.914 -0.379 0.000 3.036 320 V HA 0.447 4.567 4.120 -0.000 0.000 0.288 320 V C -1.783 174.015 176.094 -0.494 0.000 1.407 320 V CA -0.531 61.529 62.300 -0.400 0.000 0.983 320 V CB 1.738 33.259 31.823 -0.503 0.000 1.128 320 V HN 0.478 nan 8.190 nan 0.000 0.439 321 I N 3.975 124.371 120.570 -0.290 0.000 2.582 321 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 321 I C -0.530 175.591 176.117 0.007 0.000 1.066 321 I CA -0.605 60.585 61.300 -0.184 0.000 1.053 321 I CB 2.283 40.228 38.000 -0.092 0.000 1.241 321 I HN 0.627 nan 8.210 nan 0.000 0.421 322 S N 6.698 122.480 115.700 0.137 0.000 2.530 322 S HA 0.653 5.123 4.470 -0.000 0.000 0.322 322 S C -0.767 173.915 174.600 0.137 0.000 1.085 322 S CA -0.472 57.837 58.200 0.181 0.000 1.096 322 S CB 0.461 63.844 63.200 0.306 0.000 0.988 322 S HN 0.425 nan 8.310 nan 0.000 0.466 323 I N 5.076 125.704 120.570 0.097 0.000 2.405 323 I HA 0.371 4.540 4.170 -0.000 0.000 0.280 323 I C -0.033 176.141 176.117 0.095 0.000 1.027 323 I CA -0.555 60.807 61.300 0.104 0.000 1.161 323 I CB 1.309 39.390 38.000 0.134 0.000 1.300 323 I HN 0.426 nan 8.210 nan 0.000 0.463 324 K N 5.726 126.188 120.400 0.103 0.000 2.211 324 K HA 0.577 4.897 4.320 -0.000 0.000 0.275 324 K C -0.135 176.540 176.600 0.125 0.000 1.024 324 K CA -0.167 56.190 56.287 0.116 0.000 0.887 324 K CB 1.282 33.834 32.500 0.086 0.000 1.084 324 K HN 0.725 nan 8.250 nan 0.000 0.463 325 T N -0.441 114.219 114.554 0.176 0.000 2.669 325 T HA 0.237 4.587 4.350 -0.000 0.000 0.283 325 T C 0.982 175.742 174.700 0.100 0.000 1.019 325 T CA -0.823 61.362 62.100 0.142 0.000 1.039 325 T CB 1.154 70.138 68.868 0.192 0.000 1.374 325 T HN 0.567 nan 8.240 nan 0.000 0.523 326 K N 0.168 120.601 120.400 0.055 0.000 1.991 326 K HA -0.105 4.215 4.320 -0.000 0.000 0.212 326 K C 2.341 178.933 176.600 -0.013 0.000 1.049 326 K CA 1.377 57.673 56.287 0.015 0.000 0.932 326 K CB -0.253 32.245 32.500 -0.004 0.000 0.717 326 K HN 0.547 nan 8.250 nan 0.000 0.441 327 R N -0.834 119.632 120.500 -0.057 0.000 2.092 327 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 327 R C 0.487 176.633 176.300 -0.255 0.000 1.119 327 R CA 1.026 57.003 56.100 -0.204 0.000 0.970 327 R CB -0.138 29.947 30.300 -0.357 0.000 0.864 327 R HN 0.209 nan 8.270 nan 0.000 0.440 328 Y N 1.152 121.476 120.300 0.039 0.000 2.751 328 Y HA 0.051 4.601 4.550 -0.000 0.000 0.333 328 Y C 1.583 177.506 175.900 0.038 0.000 1.122 328 Y CA -0.504 57.626 58.100 0.050 0.000 1.367 328 Y CB 0.823 39.334 38.460 0.084 0.000 1.242 328 Y HN 0.090 nan 8.280 nan 0.000 0.505 329 T N -1.916 112.713 114.554 0.125 0.000 2.857 329 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 329 T C 0.478 175.234 174.700 0.093 0.000 1.048 329 T CA 0.566 62.717 62.100 0.085 0.000 1.139 329 T CB -0.258 68.636 68.868 0.043 0.000 0.874 329 T HN 0.489 nan 8.240 nan 0.000 0.455 330 N N 3.742 122.509 118.700 0.112 0.000 2.419 330 N HA 0.310 5.050 4.740 -0.000 0.000 0.264 330 N C -2.748 172.838 175.510 0.126 0.000 1.031 330 N CA -1.782 51.322 53.050 0.088 0.000 0.951 330 N CB 1.203 39.736 38.487 0.076 0.000 1.101 330 N HN 0.370 nan 8.380 nan 0.000 0.488 331 P HA -0.041 nan 4.420 nan 0.000 0.267 331 P C -0.382 176.919 177.300 0.001 0.000 1.200 331 P CA -0.030 63.108 63.100 0.064 0.000 0.772 331 P CB 0.952 32.686 31.700 0.057 0.000 0.855 332 V N 3.379 123.244 119.914 -0.082 0.000 2.607 332 V HA 0.192 4.312 4.120 -0.000 0.000 0.289 332 V C 0.438 176.478 176.094 -0.089 0.000 1.053 332 V CA -0.196 61.990 62.300 -0.191 0.000 0.996 332 V CB 1.584 33.186 31.823 -0.368 0.000 0.995 332 V HN 0.299 nan 8.190 nan 0.000 0.476 333 V N 6.351 126.207 119.914 -0.098 0.000 2.482 333 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 333 V C -0.478 175.557 176.094 -0.097 0.000 1.026 333 V CA -0.386 61.885 62.300 -0.049 0.000 0.856 333 V CB 1.618 33.448 31.823 0.012 0.000 1.001 333 V HN 0.647 nan 8.190 nan 0.000 0.424 334 I N 5.657 126.162 120.570 -0.108 0.000 2.382 334 I HA 0.555 4.725 4.170 -0.000 0.000 0.286 334 I C -0.021 176.024 176.117 -0.120 0.000 1.002 334 I CA -0.301 60.924 61.300 -0.125 0.000 1.135 334 I CB 1.672 39.589 38.000 -0.137 0.000 1.288 334 I HN 0.803 nan 8.210 nan 0.000 0.448 335 Q N 5.442 125.179 119.800 -0.106 0.000 2.458 335 Q HA 0.951 5.291 4.340 -0.000 0.000 0.282 335 Q C -0.541 175.412 176.000 -0.079 0.000 1.106 335 Q CA -1.029 54.708 55.803 -0.110 0.000 0.814 335 Q CB 3.363 32.035 28.738 -0.111 0.000 1.425 335 Q HN 0.757 nan 8.270 nan 0.000 0.437 336 G N -0.320 108.438 108.800 -0.069 0.000 2.361 336 G HA2 0.389 4.349 3.960 -0.000 0.000 0.305 336 G HA3 0.389 4.349 3.960 -0.000 0.000 0.305 336 G C -1.368 173.513 174.900 -0.031 0.000 1.367 336 G CA -0.587 44.487 45.100 -0.043 0.000 0.951 336 G HN 0.946 nan 8.290 nan 0.000 0.615 337 A N -0.496 122.313 122.820 -0.018 0.000 2.573 337 A HA 0.494 4.814 4.320 -0.000 0.000 0.250 337 A C 1.455 179.036 177.584 -0.005 0.000 1.049 337 A CA 1.558 53.589 52.037 -0.010 0.000 0.767 337 A CB -0.008 18.984 19.000 -0.013 0.000 0.965 337 A HN 2.310 nan 8.150 nan 0.000 0.514 338 G N 1.155 109.958 108.800 0.006 0.000 3.605 338 G HA2 0.578 4.538 3.960 -0.000 0.000 0.277 338 G HA3 0.578 4.538 3.960 -0.000 0.000 0.277 338 G C 0.189 175.111 174.900 0.037 0.000 1.093 338 G CA 0.848 45.962 45.100 0.024 0.000 0.821 338 G HN 1.628 nan 8.290 nan 0.000 0.532 339 A N -1.286 121.545 122.820 0.018 0.000 2.586 339 A HA 0.941 5.261 4.320 -0.000 0.000 0.290 339 A C -0.149 177.429 177.584 -0.010 0.000 1.086 339 A CA -0.073 51.972 52.037 0.013 0.000 0.665 339 A CB 0.964 19.972 19.000 0.013 0.000 1.279 339 A HN 1.886 nan 8.150 nan 0.000 0.423 340 G N -1.454 107.339 108.800 -0.013 0.000 3.014 340 G HA2 0.520 4.480 3.960 -0.000 0.000 0.683 340 G HA3 0.520 4.480 3.960 -0.000 0.000 0.683 340 G C 0.555 175.454 174.900 -0.001 0.000 1.271 340 G CA 0.583 45.669 45.100 -0.025 0.000 0.843 340 G HN 2.246 nan 8.290 nan 0.000 0.612 341 A N 1.966 124.787 122.820 0.001 0.000 1.852 341 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 341 A C 3.010 180.612 177.584 0.030 0.000 1.215 341 A CA 4.027 56.078 52.037 0.023 0.000 0.641 341 A CB -1.143 17.873 19.000 0.027 0.000 0.838 341 A HN 2.585 nan 8.150 nan 0.000 0.450 342 A N -1.119 121.713 122.820 0.020 0.000 1.873 342 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 342 A C 2.296 179.891 177.584 0.019 0.000 1.193 342 A CA 2.256 54.304 52.037 0.019 0.000 0.629 342 A CB -1.279 17.725 19.000 0.006 0.000 0.826 342 A HN 0.567 nan 8.150 nan 0.000 0.447 343 V N -0.295 119.625 119.914 0.009 0.000 2.287 343 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 343 V C 2.790 178.897 176.094 0.021 0.000 1.053 343 V CA 2.602 64.907 62.300 0.009 0.000 1.027 343 V CB -1.215 30.608 31.823 0.000 0.000 0.646 343 V HN 0.656 nan 8.190 nan 0.000 0.447 344 T N 0.174 114.745 114.554 0.027 0.000 2.746 344 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 344 T C 2.007 176.739 174.700 0.054 0.000 1.039 344 T CA 1.574 63.696 62.100 0.037 0.000 1.142 344 T CB -0.422 68.468 68.868 0.037 0.000 0.866 344 T HN 0.580 nan 8.240 nan 0.000 0.444 345 A N 1.286 124.148 122.820 0.071 0.000 1.972 345 A HA 0.202 4.522 4.320 -0.000 0.000 0.219 345 A C 2.608 180.274 177.584 0.136 0.000 1.169 345 A CA 1.685 53.800 52.037 0.130 0.000 0.635 345 A CB -0.949 18.131 19.000 0.134 0.000 0.810 345 A HN 0.501 nan 8.150 nan 0.000 0.446 346 A N -0.401 122.460 122.820 0.068 0.000 1.933 346 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 346 A C 2.375 179.988 177.584 0.048 0.000 1.175 346 A CA 1.864 53.926 52.037 0.042 0.000 0.628 346 A CB -1.278 17.730 19.000 0.013 0.000 0.814 346 A HN 0.684 nan 8.150 nan 0.000 0.444 347 G N -0.632 108.195 108.800 0.045 0.000 2.402 347 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.216 347 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.216 347 G C 1.507 176.435 174.900 0.047 0.000 1.162 347 G CA 1.134 46.256 45.100 0.036 0.000 0.777 347 G HN 0.295 nan 8.290 nan 0.000 0.539 348 V N 0.711 120.661 119.914 0.061 0.000 2.287 348 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 348 V C 2.691 178.850 176.094 0.109 0.000 1.053 348 V CA 1.688 64.007 62.300 0.031 0.000 1.027 348 V CB -0.448 31.342 31.823 -0.055 0.000 0.646 348 V HN 0.343 nan 8.190 nan 0.000 0.447 349 L N 1.175 122.550 121.223 0.253 0.000 2.141 349 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 349 L C 2.291 179.204 176.870 0.073 0.000 1.094 349 L CA 2.211 57.209 54.840 0.264 0.000 0.763 349 L CB -1.295 40.827 42.059 0.104 0.000 0.908 349 L HN 0.278 nan 8.230 nan 0.000 0.437 350 G N -1.194 107.630 108.800 0.040 0.000 2.418 350 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 350 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 350 G C 1.299 176.183 174.900 -0.027 0.000 1.158 350 G CA 0.792 45.892 45.100 -0.000 0.000 0.771 350 G HN 0.386 nan 8.290 nan 0.000 0.545 351 D N 0.145 120.536 120.400 -0.016 0.000 2.144 351 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 351 D C 2.778 178.983 176.300 -0.158 0.000 0.978 351 D CA 0.471 54.415 54.000 -0.093 0.000 0.833 351 D CB -0.303 40.511 40.800 0.024 0.000 0.961 351 D HN 0.175 nan 8.370 nan 0.000 0.470 352 V N 1.338 121.237 119.914 -0.025 0.000 2.287 352 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 352 V C 2.514 178.638 176.094 0.049 0.000 1.053 352 V CA 1.191 63.513 62.300 0.036 0.000 1.027 352 V CB -0.351 31.573 31.823 0.168 0.000 0.646 352 V HN 0.193 nan 8.190 nan 0.000 0.447 353 I N -0.532 120.053 120.570 0.025 0.000 2.113 353 I HA -0.293 3.877 4.170 -0.000 0.000 0.238 353 I C 2.580 178.676 176.117 -0.036 0.000 1.070 353 I CA 1.796 63.133 61.300 0.062 0.000 1.332 353 I CB -0.557 37.444 38.000 0.001 0.000 1.044 353 I HN 0.228 nan 8.210 nan 0.000 0.402 354 K N 0.685 120.997 120.400 -0.146 0.000 2.127 354 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 354 K C 2.019 178.386 176.600 -0.388 0.000 1.047 354 K CA 1.632 57.762 56.287 -0.261 0.000 0.927 354 K CB -0.239 32.051 32.500 -0.350 0.000 0.716 354 K HN 0.361 nan 8.250 nan 0.000 0.450 355 I N 0.299 120.605 120.570 -0.439 0.000 2.193 355 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 355 I C 2.457 178.478 176.117 -0.159 0.000 1.084 355 I CA 0.984 62.068 61.300 -0.360 0.000 1.365 355 I CB -0.444 37.430 38.000 -0.210 0.000 1.064 355 I HN 0.137 nan 8.210 nan 0.000 0.410 356 A N 0.354 123.133 122.820 -0.068 0.000 2.024 356 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 356 A C 2.222 179.758 177.584 -0.080 0.000 1.164 356 A CA 1.599 53.596 52.037 -0.067 0.000 0.643 356 A CB -0.629 18.326 19.000 -0.075 0.000 0.806 356 A HN 0.530 nan 8.150 nan 0.000 0.451 357 Q N -0.439 119.315 119.800 -0.076 0.000 2.124 357 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 357 Q C 1.313 177.263 176.000 -0.083 0.000 0.977 357 Q CA 0.843 56.605 55.803 -0.068 0.000 0.850 357 Q CB -0.044 28.654 28.738 -0.065 0.000 0.901 357 Q HN 0.662 nan 8.270 nan 0.000 0.429 358 R N -0.299 120.119 120.500 -0.137 0.000 2.562 358 R HA 0.334 4.674 4.340 -0.000 0.000 0.217 358 R C -0.057 176.230 176.300 -0.020 0.000 1.234 358 R CA -0.833 55.188 56.100 -0.131 0.000 1.027 358 R CB 0.047 30.111 30.300 -0.393 0.000 1.525 358 R HN -0.102 nan 8.270 nan 0.000 0.527 359 L N 0.000 121.294 121.223 0.118 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 359 L CA 0.000 54.923 54.840 0.138 0.000 0.813 359 L CB 0.000 42.116 42.059 0.096 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502