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 2xaa_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAVQYTEIG SEPVVVDIPT PTPGPGEILL KVTAAGLCHS DIFVMDMPAA DATA SEQUENCE QYAYGLPLTL GHEGVGTVAE LGEGVTGFGV GDAVAVYGPW GCGACHACAR DATA SEQUENCE GRENYCTRAA DLGITPPGLG SPGSMAEYMI VDSARHLVPI GDLDPVAAAP DATA SEQUENCE LTDAGLTPYH AISRVLPLLG PGSTAVVIGV GGLGHVGIQI LRAVSAARVI DATA SEQUENCE AVDLDDDRLA LAREVGADAA VKSGAGAADA IRELTGGXGA TAVFDFVGAQ DATA SEQUENCE STIDTAQQVV AVDGHISVVG IHAGAHAKVG FFMIPFGASV VTPYWGTRSE DATA SEQUENCE LMEVVALARA GRLDIHTETF TLDEGPAAYR RLREGSIRGR GVVVP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.703 32.600 0.172 0.000 1.302 2 K N 1.009 121.452 120.400 0.071 0.000 2.172 2 K HA 0.869 5.180 4.320 -0.016 0.000 0.276 2 K C -1.250 175.382 176.600 0.053 0.000 1.013 2 K CA -0.058 56.261 56.287 0.052 0.000 0.913 2 K CB 1.593 34.117 32.500 0.041 0.000 1.055 2 K HN 0.788 nan 8.250 nan 0.000 0.461 3 A N 2.518 125.368 122.820 0.050 0.000 2.604 3 A HA 0.488 4.798 4.320 -0.016 0.000 0.295 3 A C -1.500 176.117 177.584 0.054 0.000 1.067 3 A CA -0.766 51.303 52.037 0.053 0.000 0.683 3 A CB 1.424 20.462 19.000 0.062 0.000 1.281 3 A HN 0.398 nan 8.150 nan 0.000 0.407 4 V N 1.200 121.151 119.914 0.062 0.000 2.472 4 V HA 0.621 4.731 4.120 -0.016 0.000 0.290 4 V C -0.001 176.141 176.094 0.080 0.000 1.037 4 V CA -0.238 62.108 62.300 0.075 0.000 0.908 4 V CB 1.227 33.111 31.823 0.102 0.000 0.985 4 V HN 0.890 nan 8.190 nan 0.000 0.454 5 Q N 1.865 121.710 119.800 0.076 0.000 2.345 5 Q HA 0.385 4.715 4.340 -0.016 0.000 0.275 5 Q C -1.663 174.406 176.000 0.115 0.000 1.063 5 Q CA -0.717 55.138 55.803 0.086 0.000 0.819 5 Q CB 3.263 32.040 28.738 0.065 0.000 1.356 5 Q HN 0.840 nan 8.270 nan 0.000 0.418 6 Y N 2.006 122.284 120.300 -0.037 0.000 2.504 6 Y HA 0.109 4.649 4.550 -0.016 0.000 0.351 6 Y C 0.826 176.689 175.900 -0.061 0.000 0.988 6 Y CA 0.240 58.294 58.100 -0.076 0.000 1.239 6 Y CB 0.702 39.114 38.460 -0.081 0.000 1.128 6 Y HN 0.764 nan 8.280 nan 0.000 0.525 7 T N 0.407 114.865 114.554 -0.161 0.000 2.985 7 T HA 0.192 4.533 4.350 -0.016 0.000 0.254 7 T C 0.045 174.551 174.700 -0.323 0.000 1.021 7 T CA -0.199 61.782 62.100 -0.198 0.000 0.957 7 T CB 0.271 69.088 68.868 -0.084 0.000 1.047 7 T HN 0.645 nan 8.240 nan 0.000 0.511 8 E N 0.972 120.869 120.200 -0.504 0.000 2.343 8 E HA 0.343 4.684 4.350 -0.016 0.000 0.288 8 E C -1.036 175.224 176.600 -0.567 0.000 0.907 8 E CA -0.917 55.228 56.400 -0.425 0.000 0.792 8 E CB 1.351 30.926 29.700 -0.209 0.000 1.275 8 E HN 0.032 nan 8.360 nan 0.000 0.402 9 I N 3.721 123.971 120.570 -0.533 0.000 2.906 9 I HA -0.011 4.149 4.170 -0.016 0.000 0.301 9 I C 1.559 177.604 176.117 -0.122 0.000 1.221 9 I CA 2.204 63.271 61.300 -0.388 0.000 1.435 9 I CB -0.364 37.479 38.000 -0.262 0.000 1.345 9 I HN 1.008 nan 8.210 nan 0.000 0.558 10 G N 4.543 113.389 108.800 0.076 0.000 2.168 10 G HA2 -0.251 3.700 3.960 -0.016 0.000 0.263 10 G HA3 -0.251 3.700 3.960 -0.016 0.000 0.263 10 G C 0.514 175.444 174.900 0.049 0.000 0.977 10 G CA 0.491 45.626 45.100 0.057 0.000 0.659 10 G HN 0.590 nan 8.290 nan 0.000 0.533 11 S N -0.332 115.416 115.700 0.080 0.000 2.738 11 S HA 0.578 5.038 4.470 -0.016 0.000 0.284 11 S C 0.372 175.025 174.600 0.089 0.000 1.146 11 S CA -0.721 57.505 58.200 0.044 0.000 0.997 11 S CB 1.430 64.624 63.200 -0.010 0.000 1.081 11 S HN 0.406 nan 8.310 nan 0.000 0.553 12 E N 1.887 122.110 120.200 0.038 0.000 2.318 12 E HA 0.280 4.620 4.350 -0.016 0.000 0.265 12 E C -2.271 174.358 176.600 0.048 0.000 1.069 12 E CA -1.928 54.483 56.400 0.018 0.000 0.893 12 E CB 0.368 30.071 29.700 0.004 0.000 1.076 12 E HN 0.324 nan 8.360 nan 0.000 0.414 13 P HA 0.036 nan 4.420 nan 0.000 0.275 13 P C -0.610 176.718 177.300 0.046 0.000 1.228 13 P CA -0.136 62.989 63.100 0.042 0.000 0.786 13 P CB 0.776 32.464 31.700 -0.020 0.000 0.927 14 V N 0.030 119.972 119.914 0.048 0.000 2.864 14 V HA 0.502 4.612 4.120 -0.016 0.000 0.314 14 V C -0.137 175.982 176.094 0.041 0.000 1.073 14 V CA -1.148 61.174 62.300 0.037 0.000 0.956 14 V CB 1.865 33.701 31.823 0.022 0.000 1.023 14 V HN 0.227 nan 8.190 nan 0.000 0.435 15 V N 3.796 123.732 119.914 0.036 0.000 2.461 15 V HA 0.582 4.693 4.120 -0.016 0.000 0.275 15 V C 0.357 176.469 176.094 0.031 0.000 1.047 15 V CA 0.394 62.716 62.300 0.037 0.000 0.955 15 V CB 1.163 33.006 31.823 0.034 0.000 0.988 15 V HN 1.075 nan 8.190 nan 0.000 0.471 16 V N 1.866 121.801 119.914 0.034 0.000 3.141 16 V HA 0.784 4.894 4.120 -0.016 0.000 0.312 16 V C -1.220 174.894 176.094 0.034 0.000 1.157 16 V CA -0.941 61.377 62.300 0.031 0.000 1.041 16 V CB 2.657 34.498 31.823 0.030 0.000 1.071 16 V HN 0.625 nan 8.190 nan 0.000 0.441 17 D N 1.878 122.297 120.400 0.031 0.000 2.481 17 D HA 0.738 5.369 4.640 -0.016 0.000 0.246 17 D C -0.518 175.802 176.300 0.033 0.000 1.109 17 D CA 0.167 54.187 54.000 0.034 0.000 0.845 17 D CB 1.592 42.409 40.800 0.029 0.000 1.160 17 D HN 0.956 nan 8.370 nan 0.000 0.534 18 I N -1.410 119.184 120.570 0.041 0.000 2.969 18 I HA 0.678 4.838 4.170 -0.016 0.000 0.307 18 I C -2.702 173.439 176.117 0.041 0.000 1.149 18 I CA -2.641 58.682 61.300 0.039 0.000 1.008 18 I CB 2.641 40.667 38.000 0.044 0.000 1.232 18 I HN -0.048 nan 8.210 nan 0.000 0.435 19 P HA 0.049 nan 4.420 nan 0.000 0.265 19 P C -0.282 177.036 177.300 0.031 0.000 1.193 19 P CA 0.200 63.315 63.100 0.025 0.000 0.765 19 P CB 0.284 31.994 31.700 0.017 0.000 0.823 20 T N 6.075 120.639 114.554 0.018 0.000 2.867 20 T HA 0.174 4.515 4.350 -0.016 0.000 0.297 20 T C -1.334 173.351 174.700 -0.026 0.000 0.989 20 T CA -0.309 61.788 62.100 -0.005 0.000 1.159 20 T CB -0.526 68.281 68.868 -0.102 0.000 0.928 20 T HN 0.451 nan 8.240 nan 0.000 0.538 21 P HA 0.478 nan 4.420 nan 0.000 0.302 21 P C -0.861 176.423 177.300 -0.026 0.000 1.307 21 P CA -0.589 62.513 63.100 0.004 0.000 0.754 21 P CB 0.615 32.340 31.700 0.043 0.000 1.298 22 T N -3.409 111.140 114.554 -0.009 0.000 2.952 22 T HA 0.470 4.810 4.350 -0.016 0.000 0.305 22 T C -2.883 171.817 174.700 -0.000 0.000 1.064 22 T CA -1.808 60.281 62.100 -0.018 0.000 1.008 22 T CB 0.955 69.810 68.868 -0.023 0.000 1.078 22 T HN 0.278 nan 8.240 nan 0.000 0.459 23 P HA 0.279 nan 4.420 nan 0.000 0.267 23 P C 0.684 177.985 177.300 0.002 0.000 1.209 23 P CA 0.138 63.240 63.100 0.004 0.000 0.763 23 P CB 0.388 32.088 31.700 -0.001 0.000 0.816 24 G N 4.666 113.469 108.800 0.005 0.000 2.653 24 G HA2 0.343 4.293 3.960 -0.016 0.000 0.265 24 G HA3 0.343 4.293 3.960 -0.016 0.000 0.265 24 G C -2.435 172.462 174.900 -0.004 0.000 1.237 24 G CA -1.164 43.937 45.100 0.002 0.000 0.946 24 G HN 0.383 nan 8.290 nan 0.000 0.522 25 P HA 0.213 nan 4.420 nan 0.000 0.271 25 P C 0.812 178.102 177.300 -0.017 0.000 1.216 25 P CA 1.084 64.178 63.100 -0.009 0.000 0.771 25 P CB 1.121 32.817 31.700 -0.007 0.000 0.864 26 G N 1.936 110.723 108.800 -0.021 0.000 2.241 26 G HA2 -0.199 3.751 3.960 -0.016 0.000 0.244 26 G HA3 -0.199 3.751 3.960 -0.016 0.000 0.244 26 G C 0.021 174.892 174.900 -0.049 0.000 0.998 26 G CA -0.182 44.897 45.100 -0.036 0.000 0.621 26 G HN 0.574 nan 8.290 nan 0.000 0.519 27 E N -0.324 119.852 120.200 -0.038 0.000 2.250 27 E HA 0.682 5.023 4.350 -0.016 0.000 0.265 27 E C -0.611 175.967 176.600 -0.036 0.000 1.033 27 E CA -0.711 55.662 56.400 -0.046 0.000 0.888 27 E CB 1.396 31.082 29.700 -0.023 0.000 1.151 27 E HN 0.234 nan 8.360 nan 0.000 0.412 28 I N 1.358 121.903 120.570 -0.043 0.000 2.608 28 I HA 0.220 4.380 4.170 -0.016 0.000 0.295 28 I C -0.977 175.140 176.117 0.001 0.000 1.049 28 I CA -0.669 60.608 61.300 -0.038 0.000 1.063 28 I CB 1.470 39.407 38.000 -0.105 0.000 1.248 28 I HN 0.292 nan 8.210 nan 0.000 0.424 29 L N 6.467 127.702 121.223 0.020 0.000 2.325 29 L HA 0.667 4.998 4.340 -0.016 0.000 0.279 29 L C -1.176 175.749 176.870 0.092 0.000 1.054 29 L CA -0.072 54.809 54.840 0.067 0.000 0.804 29 L CB 0.896 42.988 42.059 0.056 0.000 1.200 29 L HN 0.444 nan 8.230 nan 0.000 0.436 30 L N 3.733 125.038 121.223 0.135 0.000 2.362 30 L HA 0.512 4.842 4.340 -0.016 0.000 0.271 30 L C -0.523 176.439 176.870 0.153 0.000 1.002 30 L CA -1.039 53.864 54.840 0.105 0.000 0.818 30 L CB 1.850 43.935 42.059 0.043 0.000 1.298 30 L HN 0.529 nan 8.230 nan 0.000 0.420 31 K N 1.926 122.365 120.400 0.064 0.000 2.284 31 K HA 0.323 4.633 4.320 -0.016 0.000 0.287 31 K C -0.786 175.703 176.600 -0.184 0.000 1.081 31 K CA -0.400 55.749 56.287 -0.229 0.000 0.910 31 K CB 0.817 33.230 32.500 -0.145 0.000 1.088 31 K HN 0.337 nan 8.250 nan 0.000 0.478 32 V N 4.808 124.587 119.914 -0.225 0.000 2.585 32 V HA -0.021 4.090 4.120 -0.016 0.000 0.296 32 V C 1.360 177.386 176.094 -0.113 0.000 1.035 32 V CA 0.614 62.842 62.300 -0.120 0.000 1.084 32 V CB 0.896 32.667 31.823 -0.087 0.000 0.953 32 V HN 1.079 nan 8.190 nan 0.000 0.483 33 T N 0.834 115.348 114.554 -0.066 0.000 2.990 33 T HA 0.576 4.916 4.350 -0.016 0.000 0.249 33 T C 0.398 175.076 174.700 -0.037 0.000 1.039 33 T CA 0.478 62.547 62.100 -0.052 0.000 1.036 33 T CB 0.530 69.377 68.868 -0.035 0.000 0.994 33 T HN 1.132 nan 8.240 nan 0.000 0.489 34 A N 0.250 123.052 122.820 -0.030 0.000 2.555 34 A HA 0.806 5.117 4.320 -0.016 0.000 0.297 34 A C -1.352 176.220 177.584 -0.020 0.000 1.060 34 A CA -0.532 51.493 52.037 -0.020 0.000 0.710 34 A CB 0.993 19.984 19.000 -0.014 0.000 1.282 34 A HN 0.950 nan 8.150 nan 0.000 0.399 35 A N 1.062 123.868 122.820 -0.024 0.000 2.375 35 A HA 0.803 5.113 4.320 -0.016 0.000 0.295 35 A C 0.147 177.694 177.584 -0.062 0.000 1.066 35 A CA 0.064 52.079 52.037 -0.037 0.000 0.722 35 A CB 1.210 20.189 19.000 -0.034 0.000 1.206 35 A HN 2.140 nan 8.150 nan 0.000 0.435 36 G N 1.189 109.939 108.800 -0.083 0.000 2.338 36 G HA2 0.532 4.482 3.960 -0.016 0.000 0.298 36 G HA3 0.532 4.482 3.960 -0.016 0.000 0.298 36 G C -0.662 174.129 174.900 -0.181 0.000 1.140 36 G CA -0.362 44.671 45.100 -0.111 0.000 0.860 36 G HN 0.540 nan 8.290 nan 0.000 0.470 37 L N 1.963 123.066 121.223 -0.201 0.000 2.281 37 L HA 0.376 4.706 4.340 -0.016 0.000 0.285 37 L C 0.479 177.266 176.870 -0.138 0.000 1.074 37 L CA -0.301 54.396 54.840 -0.238 0.000 0.817 37 L CB 1.186 42.963 42.059 -0.469 0.000 1.168 37 L HN 0.511 nan 8.230 nan 0.000 0.434 38 C N 2.120 121.359 119.300 -0.102 0.000 2.493 38 C HA 0.336 4.787 4.460 -0.016 0.000 0.326 38 C C 1.895 176.938 174.990 0.088 0.000 1.200 38 C CA -0.508 58.486 59.018 -0.040 0.000 1.739 38 C CB 0.837 28.489 27.740 -0.146 0.000 2.300 38 C HN 1.017 nan 8.230 nan 0.000 0.500 39 H N 1.661 120.747 119.070 0.028 0.000 2.456 39 H HA -0.056 4.490 4.556 -0.016 0.000 0.296 39 H C 1.975 177.335 175.328 0.053 0.000 1.079 39 H CA 2.297 58.371 56.048 0.042 0.000 1.322 39 H CB 0.525 30.298 29.762 0.019 0.000 1.388 39 H HN 0.743 nan 8.280 nan 0.000 0.538 40 S N 0.168 115.975 115.700 0.179 0.000 2.407 40 S HA -0.200 4.260 4.470 -0.016 0.000 0.235 40 S C 1.473 176.133 174.600 0.099 0.000 1.036 40 S CA 1.465 59.735 58.200 0.118 0.000 1.013 40 S CB -0.183 63.014 63.200 -0.006 0.000 0.820 40 S HN 0.586 nan 8.310 nan 0.000 0.476 41 D N 1.063 121.505 120.400 0.071 0.000 2.144 41 D HA -0.007 4.624 4.640 -0.016 0.000 0.199 41 D C 1.806 177.964 176.300 -0.238 0.000 0.984 41 D CA 0.761 54.718 54.000 -0.072 0.000 0.834 41 D CB -0.281 40.494 40.800 -0.042 0.000 0.955 41 D HN 0.380 nan 8.370 nan 0.000 0.465 42 I N 0.142 120.573 120.570 -0.231 0.000 2.202 42 I HA -0.231 3.929 4.170 -0.016 0.000 0.242 42 I C 2.209 178.225 176.117 -0.169 0.000 1.091 42 I CA 0.496 61.614 61.300 -0.305 0.000 1.368 42 I CB -0.160 37.555 38.000 -0.476 0.000 1.058 42 I HN -0.120 nan 8.210 nan 0.000 0.410 43 F N 1.291 121.147 119.950 -0.157 0.000 2.091 43 F HA -0.280 4.237 4.527 -0.016 0.000 0.299 43 F C 2.360 178.114 175.800 -0.076 0.000 1.103 43 F CA 1.837 59.796 58.000 -0.068 0.000 1.228 43 F CB -0.474 38.519 39.000 -0.013 0.000 0.984 43 F HN -0.207 nan 8.300 nan 0.000 0.477 44 V N 0.629 120.502 119.914 -0.067 0.000 2.287 44 V HA -0.360 3.750 4.120 -0.016 0.000 0.248 44 V C 2.348 178.332 176.094 -0.184 0.000 1.053 44 V CA 2.441 64.683 62.300 -0.098 0.000 1.027 44 V CB -0.631 31.122 31.823 -0.116 0.000 0.646 44 V HN 0.389 nan 8.190 nan 0.000 0.447 45 M N -0.503 118.848 119.600 -0.416 0.000 2.557 45 M HA -0.077 4.393 4.480 -0.016 0.000 0.259 45 M C 1.419 177.518 176.300 -0.336 0.000 1.086 45 M CA 0.982 55.863 55.300 -0.698 0.000 1.096 45 M CB -0.320 31.696 32.600 -0.973 0.000 1.424 45 M HN 0.276 nan 8.290 nan 0.000 0.488 46 D N 0.381 120.615 120.400 -0.276 0.000 2.249 46 D HA 0.092 4.722 4.640 -0.016 0.000 0.205 46 D C 0.620 176.807 176.300 -0.188 0.000 0.962 46 D CA 0.454 54.327 54.000 -0.211 0.000 0.860 46 D CB 0.065 40.731 40.800 -0.224 0.000 0.955 46 D HN 0.281 nan 8.370 nan 0.000 0.505 47 M N 2.541 122.006 119.600 -0.225 0.000 2.243 47 M HA -0.032 4.438 4.480 -0.016 0.000 0.365 47 M C -1.997 174.297 176.300 -0.011 0.000 1.327 47 M CA -0.384 54.846 55.300 -0.117 0.000 0.918 47 M CB 0.101 32.715 32.600 0.024 0.000 1.894 47 M HN -0.119 nan 8.290 nan 0.000 0.473 48 P HA 0.065 nan 4.420 nan 0.000 0.272 48 P C -0.023 177.306 177.300 0.048 0.000 1.230 48 P CA -0.051 63.053 63.100 0.007 0.000 0.788 48 P CB 0.401 32.100 31.700 -0.001 0.000 0.949 49 A N 2.656 125.492 122.820 0.026 0.000 1.896 49 A HA -0.278 4.032 4.320 -0.016 0.000 0.220 49 A C 2.310 179.935 177.584 0.068 0.000 1.206 49 A CA 3.071 55.130 52.037 0.037 0.000 0.647 49 A CB -1.810 17.187 19.000 -0.005 0.000 0.828 49 A HN 0.618 nan 8.150 nan 0.000 0.455 50 A N -1.172 121.670 122.820 0.036 0.000 1.892 50 A HA -0.299 4.011 4.320 -0.016 0.000 0.218 50 A C 2.252 179.851 177.584 0.024 0.000 1.188 50 A CA 2.237 54.288 52.037 0.024 0.000 0.631 50 A CB -0.700 18.306 19.000 0.011 0.000 0.822 50 A HN 0.729 nan 8.150 nan 0.000 0.447 51 Q N -1.920 117.900 119.800 0.033 0.000 2.046 51 Q HA -0.148 4.183 4.340 -0.016 0.000 0.200 51 Q C 0.492 176.499 176.000 0.012 0.000 0.975 51 Q CA 0.748 56.562 55.803 0.017 0.000 0.836 51 Q CB -0.219 28.532 28.738 0.021 0.000 0.896 51 Q HN 0.618 nan 8.270 nan 0.000 0.428 52 Y N -0.009 120.274 120.300 -0.028 0.000 2.865 52 Y HA -0.012 4.528 4.550 -0.016 0.000 0.338 52 Y C 0.217 176.056 175.900 -0.102 0.000 1.269 52 Y CA 0.556 58.657 58.100 0.001 0.000 1.585 52 Y CB 0.591 39.098 38.460 0.079 0.000 1.224 52 Y HN 0.202 nan 8.280 nan 0.000 0.554 53 A N 4.918 127.195 122.820 -0.904 0.000 2.508 53 A HA 0.149 4.460 4.320 -0.016 0.000 0.250 53 A C 0.222 177.307 177.584 -0.831 0.000 1.208 53 A CA -0.243 51.325 52.037 -0.782 0.000 0.960 53 A CB -0.205 18.345 19.000 -0.749 0.000 1.099 53 A HN 0.806 nan 8.150 nan 0.000 0.542 54 Y N 0.506 120.356 120.300 -0.749 0.000 2.493 54 Y HA 0.431 4.972 4.550 -0.016 0.000 0.275 54 Y C 1.479 177.324 175.900 -0.092 0.000 1.183 54 Y CA -0.063 57.809 58.100 -0.380 0.000 1.258 54 Y CB -0.239 37.997 38.460 -0.374 0.000 1.108 54 Y HN 0.419 nan 8.280 nan 0.000 0.521 55 G N 0.770 109.635 108.800 0.109 0.000 2.755 55 G HA2 -0.191 3.760 3.960 -0.016 0.000 0.686 55 G HA3 -0.191 3.760 3.960 -0.016 0.000 0.686 55 G C -1.296 173.779 174.900 0.292 0.000 1.427 55 G CA -0.799 44.419 45.100 0.198 0.000 0.873 55 G HN 0.191 nan 8.290 nan 0.000 0.580 56 L N 2.011 123.325 121.223 0.151 0.000 2.436 56 L HA 0.549 4.879 4.340 -0.016 0.000 0.268 56 L C -1.475 175.409 176.870 0.024 0.000 0.974 56 L CA -1.702 53.172 54.840 0.057 0.000 0.826 56 L CB 2.270 44.291 42.059 -0.063 0.000 1.291 56 L HN 0.742 nan 8.230 nan 0.000 0.406 57 P HA 0.407 nan 4.420 nan 0.000 0.276 57 P C -1.395 175.959 177.300 0.089 0.000 1.252 57 P CA -0.581 62.534 63.100 0.025 0.000 0.802 57 P CB 1.883 33.593 31.700 0.016 0.000 1.035 58 L N 0.080 121.381 121.223 0.130 0.000 2.381 58 L HA 0.396 4.726 4.340 -0.016 0.000 0.274 58 L C -0.421 176.523 176.870 0.124 0.000 0.988 58 L CA -0.108 54.823 54.840 0.152 0.000 0.824 58 L CB 1.989 44.186 42.059 0.231 0.000 1.263 58 L HN 0.311 nan 8.230 nan 0.000 0.410 59 T N 6.128 120.739 114.554 0.095 0.000 2.738 59 T HA 0.371 4.711 4.350 -0.016 0.000 0.293 59 T C 0.594 175.338 174.700 0.073 0.000 0.913 59 T CA -0.120 62.028 62.100 0.081 0.000 1.103 59 T CB -0.328 68.584 68.868 0.074 0.000 0.880 59 T HN 0.459 nan 8.240 nan 0.000 0.526 60 L N 2.184 123.453 121.223 0.076 0.000 2.456 60 L HA 0.439 4.769 4.340 -0.016 0.000 0.266 60 L C 1.205 178.118 176.870 0.071 0.000 1.258 60 L CA 0.013 54.896 54.840 0.072 0.000 0.823 60 L CB -0.084 42.028 42.059 0.088 0.000 1.100 60 L HN 0.892 nan 8.230 nan 0.000 0.531 61 G N 0.163 109.004 108.800 0.069 0.000 3.383 61 G HA2 -0.125 3.826 3.960 -0.016 0.000 0.685 61 G HA3 -0.125 3.826 3.960 -0.016 0.000 0.685 61 G C -0.125 174.782 174.900 0.013 0.000 1.104 61 G CA -0.084 45.016 45.100 -0.001 0.000 0.957 61 G HN 1.031 nan 8.290 nan 0.000 0.461 62 H N 0.215 119.278 119.070 -0.012 0.000 2.755 62 H HA 0.303 4.850 4.556 -0.016 0.000 0.273 62 H C 0.062 175.442 175.328 0.086 0.000 1.055 62 H CA 0.321 56.376 56.048 0.012 0.000 1.191 62 H CB 1.127 30.880 29.762 -0.015 0.000 1.536 62 H HN 0.560 nan 8.280 nan 0.000 0.529 63 E N 1.425 121.550 120.200 -0.126 0.000 2.092 63 E HA 0.503 4.844 4.350 -0.016 0.000 0.271 63 E C -0.457 176.133 176.600 -0.015 0.000 0.919 63 E CA -0.701 55.678 56.400 -0.035 0.000 0.760 63 E CB 1.940 31.578 29.700 -0.103 0.000 1.106 63 E HN 0.512 nan 8.360 nan 0.000 0.408 64 G N 1.284 110.097 108.800 0.022 0.000 2.682 64 G HA2 0.550 4.500 3.960 -0.016 0.000 0.300 64 G HA3 0.550 4.500 3.960 -0.016 0.000 0.300 64 G C -1.296 173.618 174.900 0.023 0.000 1.391 64 G CA -0.331 44.780 45.100 0.018 0.000 0.990 64 G HN 0.324 nan 8.290 nan 0.000 0.501 65 V N 0.452 120.372 119.914 0.010 0.000 2.808 65 V HA 0.954 5.064 4.120 -0.016 0.000 0.308 65 V C 0.448 176.539 176.094 -0.006 0.000 1.099 65 V CA 0.445 62.748 62.300 0.007 0.000 0.920 65 V CB 1.892 33.717 31.823 0.003 0.000 1.014 65 V HN 1.382 nan 8.190 nan 0.000 0.425 66 G N 2.307 111.103 108.800 -0.007 0.000 2.731 66 G HA2 0.758 4.708 3.960 -0.016 0.000 0.309 66 G HA3 0.758 4.708 3.960 -0.016 0.000 0.309 66 G C -0.659 174.233 174.900 -0.013 0.000 1.273 66 G CA 0.187 45.276 45.100 -0.019 0.000 0.798 66 G HN 0.856 nan 8.290 nan 0.000 0.509 67 T N -2.107 112.440 114.554 -0.012 0.000 2.885 67 T HA 0.617 4.957 4.350 -0.016 0.000 0.285 67 T C -0.231 174.476 174.700 0.012 0.000 1.019 67 T CA -0.597 61.505 62.100 0.003 0.000 1.010 67 T CB 1.665 70.541 68.868 0.012 0.000 1.022 67 T HN 0.648 nan 8.240 nan 0.000 0.466 68 V N 2.627 122.546 119.914 0.008 0.000 2.529 68 V HA 0.441 4.551 4.120 -0.016 0.000 0.292 68 V C 1.264 177.387 176.094 0.049 0.000 1.028 68 V CA 0.571 62.875 62.300 0.007 0.000 1.074 68 V CB 0.086 31.910 31.823 0.003 0.000 0.958 68 V HN 1.220 nan 8.190 nan 0.000 0.481 69 A N 4.371 127.233 122.820 0.071 0.000 2.026 69 A HA 0.392 4.702 4.320 -0.016 0.000 0.201 69 A C 0.672 178.289 177.584 0.055 0.000 1.318 69 A CA 0.132 52.227 52.037 0.097 0.000 0.857 69 A CB 0.361 19.478 19.000 0.196 0.000 0.939 69 A HN 0.731 nan 8.150 nan 0.000 0.476 70 E N -0.465 119.758 120.200 0.039 0.000 2.291 70 E HA 0.510 4.850 4.350 -0.016 0.000 0.276 70 E C -1.642 174.966 176.600 0.013 0.000 0.896 70 E CA -0.342 56.069 56.400 0.018 0.000 0.774 70 E CB 2.001 31.699 29.700 -0.002 0.000 1.227 70 E HN 0.319 nan 8.360 nan 0.000 0.413 71 L N 2.481 123.715 121.223 0.018 0.000 2.331 71 L HA 0.470 4.801 4.340 -0.016 0.000 0.278 71 L C 1.051 177.926 176.870 0.008 0.000 1.106 71 L CA -0.466 54.385 54.840 0.018 0.000 0.824 71 L CB 0.728 42.809 42.059 0.036 0.000 1.142 71 L HN 0.586 nan 8.230 nan 0.000 0.443 72 G N 1.258 110.059 108.800 0.002 0.000 2.634 72 G HA2 0.404 4.355 3.960 -0.016 0.000 0.255 72 G HA3 0.404 4.355 3.960 -0.016 0.000 0.255 72 G C 0.063 174.963 174.900 0.001 0.000 1.205 72 G CA -0.164 44.935 45.100 -0.001 0.000 0.884 72 G HN 0.752 nan 8.290 nan 0.000 0.549 73 E N -1.191 119.008 120.200 -0.001 0.000 2.529 73 E HA 0.418 4.758 4.350 -0.016 0.000 0.259 73 E C 1.461 178.059 176.600 -0.002 0.000 0.966 73 E CA 0.721 57.121 56.400 -0.001 0.000 0.937 73 E CB -0.262 29.436 29.700 -0.003 0.000 0.923 73 E HN 2.408 nan 8.360 nan 0.000 0.468 74 G N 0.740 109.540 108.800 0.000 0.000 2.176 74 G HA2 -0.226 3.725 3.960 -0.016 0.000 0.253 74 G HA3 -0.226 3.725 3.960 -0.016 0.000 0.253 74 G C 0.565 175.467 174.900 0.003 0.000 0.979 74 G CA 0.159 45.258 45.100 -0.002 0.000 0.641 74 G HN 1.433 nan 8.290 nan 0.000 0.530 75 V N 3.158 123.080 119.914 0.013 0.000 2.387 75 V HA 0.515 4.625 4.120 -0.016 0.000 0.260 75 V C 1.008 177.131 176.094 0.048 0.000 1.054 75 V CA 0.650 62.970 62.300 0.034 0.000 0.967 75 V CB 0.458 32.308 31.823 0.044 0.000 1.036 75 V HN 0.612 nan 8.190 nan 0.000 0.481 76 T N 1.473 116.048 114.554 0.034 0.000 2.948 76 T HA 0.786 5.126 4.350 -0.016 0.000 0.285 76 T C 1.019 175.719 174.700 0.000 0.000 1.019 76 T CA 0.042 62.152 62.100 0.016 0.000 1.013 76 T CB 1.918 70.776 68.868 -0.017 0.000 1.117 76 T HN 1.103 nan 8.240 nan 0.000 0.533 77 G N -0.056 108.687 108.800 -0.095 0.000 2.284 77 G HA2 -0.128 3.823 3.960 -0.016 0.000 0.216 77 G HA3 -0.128 3.823 3.960 -0.016 0.000 0.216 77 G C -0.243 174.308 174.900 -0.583 0.000 1.009 77 G CA -0.505 44.395 45.100 -0.334 0.000 0.625 77 G HN 0.684 nan 8.290 nan 0.000 0.501 78 F N 1.100 121.038 119.950 -0.019 0.000 2.551 78 F HA 0.684 5.201 4.527 -0.016 0.000 0.316 78 F C 0.661 176.457 175.800 -0.007 0.000 1.089 78 F CA -0.271 57.722 58.000 -0.012 0.000 0.915 78 F CB 2.274 41.269 39.000 -0.009 0.000 1.186 78 F HN 0.295 nan 8.300 nan 0.000 0.456 79 G N 1.463 110.377 108.800 0.189 0.000 2.356 79 G HA2 0.506 4.456 3.960 -0.016 0.000 0.322 79 G HA3 0.506 4.456 3.960 -0.016 0.000 0.322 79 G C -0.983 173.985 174.900 0.113 0.000 1.125 79 G CA -0.722 44.443 45.100 0.109 0.000 0.885 79 G HN 0.506 nan 8.290 nan 0.000 0.467 80 V N 1.933 121.894 119.914 0.078 0.000 2.644 80 V HA 0.354 4.465 4.120 -0.016 0.000 0.305 80 V C 1.621 177.750 176.094 0.058 0.000 1.053 80 V CA 2.385 64.724 62.300 0.064 0.000 1.186 80 V CB 0.734 32.586 31.823 0.048 0.000 0.895 80 V HN 1.779 nan 8.190 nan 0.000 0.490 81 G N 4.123 112.957 108.800 0.057 0.000 2.218 81 G HA2 -0.171 3.779 3.960 -0.016 0.000 0.216 81 G HA3 -0.171 3.779 3.960 -0.016 0.000 0.216 81 G C -0.049 174.883 174.900 0.053 0.000 0.994 81 G CA -0.038 45.091 45.100 0.049 0.000 0.637 81 G HN 0.665 nan 8.290 nan 0.000 0.505 82 D N 1.473 121.920 120.400 0.078 0.000 2.455 82 D HA 0.526 5.156 4.640 -0.016 0.000 0.241 82 D C 0.754 177.094 176.300 0.067 0.000 1.138 82 D CA 1.048 55.108 54.000 0.101 0.000 0.877 82 D CB 1.245 42.171 40.800 0.209 0.000 1.187 82 D HN 0.746 nan 8.370 nan 0.000 0.451 83 A N 2.054 124.911 122.820 0.061 0.000 2.309 83 A HA 0.541 4.851 4.320 -0.016 0.000 0.290 83 A C -0.132 177.478 177.584 0.044 0.000 1.206 83 A CA -0.482 51.578 52.037 0.038 0.000 0.850 83 A CB 0.248 19.264 19.000 0.028 0.000 1.118 83 A HN 0.396 nan 8.150 nan 0.000 0.523 84 V N -0.514 119.409 119.914 0.015 0.000 2.971 84 V HA 0.920 5.030 4.120 -0.016 0.000 0.309 84 V C -0.063 176.036 176.094 0.008 0.000 1.130 84 V CA -0.518 61.786 62.300 0.007 0.000 0.964 84 V CB 1.177 32.954 31.823 -0.077 0.000 1.029 84 V HN 1.561 nan 8.190 nan 0.000 0.427 85 A N 2.685 125.521 122.820 0.027 0.000 2.312 85 A HA 0.859 5.169 4.320 -0.016 0.000 0.328 85 A C -0.412 177.211 177.584 0.065 0.000 1.158 85 A CA -0.759 51.301 52.037 0.039 0.000 0.821 85 A CB 1.638 20.662 19.000 0.040 0.000 1.170 85 A HN 1.387 nan 8.150 nan 0.000 0.490 86 V N 3.018 122.980 119.914 0.079 0.000 2.348 86 V HA 0.099 4.209 4.120 -0.016 0.000 0.270 86 V C -0.363 175.805 176.094 0.122 0.000 1.037 86 V CA -0.250 62.130 62.300 0.133 0.000 0.872 86 V CB 0.317 32.224 31.823 0.140 0.000 1.002 86 V HN 0.759 nan 8.190 nan 0.000 0.464 87 Y N 4.470 124.795 120.300 0.041 0.000 2.650 87 Y HA 0.331 4.871 4.550 -0.016 0.000 0.331 87 Y C 1.295 177.089 175.900 -0.177 0.000 1.165 87 Y CA 0.725 58.774 58.100 -0.085 0.000 1.473 87 Y CB 1.125 39.585 38.460 -0.001 0.000 1.224 87 Y HN 0.668 nan 8.280 nan 0.000 0.533 88 G N 5.935 114.097 108.800 -1.064 0.000 2.417 88 G HA2 -0.039 3.911 3.960 -0.016 0.000 0.212 88 G HA3 -0.039 3.911 3.960 -0.016 0.000 0.212 88 G C -1.658 172.351 174.900 -1.485 0.000 1.187 88 G CA -0.038 44.299 45.100 -1.272 0.000 0.804 88 G HN 0.614 nan 8.290 nan 0.000 0.534 89 P HA 0.076 nan 4.420 nan 0.000 0.226 89 P C -0.534 176.604 177.300 -0.269 0.000 1.783 89 P CA -0.846 61.738 63.100 -0.860 0.000 0.980 89 P CB -0.516 30.662 31.700 -0.871 0.000 1.967 90 W N 1.855 122.940 121.300 -0.359 0.000 2.231 90 W HA 0.330 4.980 4.660 -0.016 0.000 0.341 90 W C 1.024 177.549 176.519 0.011 0.000 1.298 90 W CA 0.371 57.553 57.345 -0.273 0.000 1.266 90 W CB -0.161 29.100 29.460 -0.330 0.000 1.172 90 W HN 0.210 nan 8.180 nan 0.000 0.568 91 G N 0.672 109.695 108.800 0.372 0.000 3.105 91 G HA2 0.392 4.342 3.960 -0.016 0.000 0.277 91 G HA3 0.392 4.342 3.960 -0.016 0.000 0.277 91 G C 0.423 175.455 174.900 0.219 0.000 1.375 91 G CA -0.163 45.096 45.100 0.266 0.000 0.962 91 G HN 0.710 nan 8.290 nan 0.000 0.541 92 C N -1.924 117.470 119.300 0.156 0.000 2.446 92 C HA 0.442 4.892 4.460 -0.016 0.000 0.279 92 C C 2.359 177.396 174.990 0.078 0.000 1.366 92 C CA 0.859 59.944 59.018 0.112 0.000 1.763 92 C CB -0.868 26.927 27.740 0.092 0.000 1.929 92 C HN 2.253 nan 8.230 nan 0.000 0.509 93 G N 0.266 109.111 108.800 0.075 0.000 2.268 93 G HA2 -0.111 3.839 3.960 -0.016 0.000 0.240 93 G HA3 -0.111 3.839 3.960 -0.016 0.000 0.240 93 G C 1.127 176.034 174.900 0.011 0.000 1.010 93 G CA 0.866 45.977 45.100 0.020 0.000 0.618 93 G HN 1.500 nan 8.290 nan 0.000 0.516 94 A N -0.305 122.533 122.820 0.031 0.000 2.055 94 A HA 0.516 4.826 4.320 -0.016 0.000 0.205 94 A C 1.957 179.568 177.584 0.046 0.000 1.235 94 A CA 1.621 53.675 52.037 0.028 0.000 0.822 94 A CB -0.706 18.310 19.000 0.026 0.000 0.903 94 A HN 2.020 nan 8.150 nan 0.000 0.473 95 C N -0.836 118.504 119.300 0.067 0.000 2.775 95 C HA 0.141 4.591 4.460 -0.016 0.000 0.391 95 C C 1.856 176.914 174.990 0.113 0.000 1.295 95 C CA 0.489 59.564 59.018 0.096 0.000 2.119 95 C CB -0.646 27.158 27.740 0.107 0.000 2.705 95 C HN 0.679 nan 8.230 nan 0.000 0.710 96 H N 1.438 120.539 119.070 0.052 0.000 2.353 96 H HA -0.159 4.387 4.556 -0.016 0.000 0.298 96 H C 2.169 177.537 175.328 0.067 0.000 1.103 96 H CA 2.736 58.815 56.048 0.051 0.000 1.293 96 H CB -0.222 29.567 29.762 0.046 0.000 1.372 96 H HN 0.900 nan 8.280 nan 0.000 0.501 97 A N -0.009 122.886 122.820 0.124 0.000 1.969 97 A HA -0.136 4.175 4.320 -0.016 0.000 0.218 97 A C 2.880 180.498 177.584 0.058 0.000 1.169 97 A CA 1.226 53.326 52.037 0.105 0.000 0.635 97 A CB -1.041 18.083 19.000 0.208 0.000 0.810 97 A HN 0.594 nan 8.150 nan 0.000 0.445 98 C N -1.159 118.176 119.300 0.058 0.000 2.457 98 C HA 0.158 4.608 4.460 -0.016 0.000 0.278 98 C C 3.189 178.173 174.990 -0.011 0.000 1.309 98 C CA 0.581 59.626 59.018 0.046 0.000 1.735 98 C CB -1.130 26.649 27.740 0.066 0.000 1.992 98 C HN 0.697 nan 8.230 nan 0.000 0.493 99 A N 0.006 122.802 122.820 -0.041 0.000 2.172 99 A HA -0.111 4.199 4.320 -0.016 0.000 0.216 99 A C 2.065 179.597 177.584 -0.086 0.000 1.154 99 A CA 1.124 53.120 52.037 -0.069 0.000 0.701 99 A CB -0.385 18.567 19.000 -0.081 0.000 0.789 99 A HN 0.711 nan 8.150 nan 0.000 0.465 100 R N -1.952 118.496 120.500 -0.087 0.000 2.362 100 R HA 0.263 4.593 4.340 -0.016 0.000 0.227 100 R C 1.210 177.489 176.300 -0.035 0.000 0.905 100 R CA 0.551 56.613 56.100 -0.064 0.000 1.067 100 R CB 0.259 30.520 30.300 -0.066 0.000 1.078 100 R HN 0.605 nan 8.270 nan 0.000 0.516 101 G N 1.573 110.347 108.800 -0.043 0.000 2.175 101 G HA2 -0.314 3.636 3.960 -0.016 0.000 0.244 101 G HA3 -0.314 3.636 3.960 -0.016 0.000 0.244 101 G C 0.283 175.162 174.900 -0.036 0.000 0.982 101 G CA -0.293 44.759 45.100 -0.080 0.000 0.641 101 G HN 0.297 nan 8.290 nan 0.000 0.527 102 R N 1.011 121.535 120.500 0.039 0.000 4.792 102 R HA 0.298 4.628 4.340 -0.016 0.000 0.205 102 R C 1.138 177.505 176.300 0.111 0.000 1.875 102 R CA 0.166 56.320 56.100 0.091 0.000 1.588 102 R CB -0.114 30.306 30.300 0.201 0.000 1.401 102 R HN 0.521 nan 8.270 nan 0.000 0.834 103 E N 1.134 121.418 120.200 0.139 0.000 2.472 103 E HA -0.148 4.192 4.350 -0.016 0.000 0.200 103 E C 0.987 177.675 176.600 0.147 0.000 1.046 103 E CA 0.531 57.046 56.400 0.193 0.000 0.871 103 E CB 0.113 30.001 29.700 0.314 0.000 0.806 103 E HN 0.547 nan 8.360 nan 0.000 0.533 104 N N 0.392 119.091 118.700 -0.002 0.000 2.331 104 N HA -0.172 4.558 4.740 -0.016 0.000 0.180 104 N C 0.697 176.224 175.510 0.029 0.000 1.019 104 N CA 0.970 53.965 53.050 -0.092 0.000 0.881 104 N CB -0.301 37.874 38.487 -0.519 0.000 0.972 104 N HN 0.240 nan 8.380 nan 0.000 0.435 105 Y N 0.679 121.104 120.300 0.208 0.000 2.658 105 Y HA 0.300 4.841 4.550 -0.015 0.000 0.276 105 Y C 0.649 176.639 175.900 0.150 0.000 1.167 105 Y CA -1.963 56.247 58.100 0.183 0.000 1.230 105 Y CB -0.817 37.742 38.460 0.165 0.000 1.144 105 Y HN 0.054 nan 8.280 nan 0.000 0.529 106 C N 2.066 121.520 119.300 0.258 0.000 2.611 106 C HA 0.084 4.534 4.460 -0.016 0.000 0.416 106 C C 1.920 177.015 174.990 0.175 0.000 1.366 106 C CA 1.131 60.267 59.018 0.197 0.000 1.761 106 C CB -0.218 27.629 27.740 0.179 0.000 2.619 106 C HN 0.750 nan 8.230 nan 0.000 0.606 107 T N 2.806 117.447 114.554 0.145 0.000 3.065 107 T HA 0.133 4.473 4.350 -0.016 0.000 0.252 107 T C 1.444 176.199 174.700 0.092 0.000 1.099 107 T CA 0.415 62.584 62.100 0.114 0.000 1.063 107 T CB -0.093 68.835 68.868 0.101 0.000 0.948 107 T HN 0.797 nan 8.240 nan 0.000 0.506 108 R N 0.535 121.093 120.500 0.096 0.000 2.334 108 R HA 0.510 4.840 4.340 -0.016 0.000 0.212 108 R C 2.365 178.716 176.300 0.084 0.000 0.897 108 R CA 0.665 56.813 56.100 0.081 0.000 1.056 108 R CB -0.404 29.942 30.300 0.076 0.000 1.046 108 R HN 0.481 nan 8.270 nan 0.000 0.513 109 A N 1.651 124.531 122.820 0.101 0.000 1.873 109 A HA -0.034 4.277 4.320 -0.016 0.000 0.215 109 A C 2.344 179.978 177.584 0.083 0.000 1.186 109 A CA 1.662 53.764 52.037 0.109 0.000 0.616 109 A CB -0.464 18.618 19.000 0.136 0.000 0.823 109 A HN 0.261 nan 8.150 nan 0.000 0.442 110 A N 0.706 123.565 122.820 0.065 0.000 1.849 110 A HA -0.288 4.022 4.320 -0.016 0.000 0.217 110 A C 1.768 179.373 177.584 0.034 0.000 1.202 110 A CA 2.074 54.134 52.037 0.039 0.000 0.629 110 A CB -0.956 18.059 19.000 0.026 0.000 0.834 110 A HN 0.511 nan 8.150 nan 0.000 0.447 111 D N 0.034 120.456 120.400 0.037 0.000 2.133 111 D HA -0.155 4.475 4.640 -0.016 0.000 0.195 111 D C 1.682 178.005 176.300 0.037 0.000 0.997 111 D CA 1.349 55.369 54.000 0.033 0.000 0.840 111 D CB -0.395 40.426 40.800 0.035 0.000 0.947 111 D HN 0.501 nan 8.370 nan 0.000 0.452 112 L N -0.322 120.932 121.223 0.051 0.000 2.591 112 L HA 0.178 4.508 4.340 -0.016 0.000 0.228 112 L C 1.222 178.128 176.870 0.061 0.000 1.133 112 L CA 0.182 55.056 54.840 0.056 0.000 0.880 112 L CB -0.247 41.852 42.059 0.067 0.000 1.033 112 L HN 0.045 nan 8.230 nan 0.000 0.450 113 G N 1.702 110.536 108.800 0.057 0.000 2.295 113 G HA2 -0.289 3.662 3.960 -0.016 0.000 0.287 113 G HA3 -0.289 3.662 3.960 -0.016 0.000 0.287 113 G C 0.057 175.014 174.900 0.094 0.000 1.055 113 G CA -0.044 45.092 45.100 0.060 0.000 0.922 113 G HN 0.350 nan 8.290 nan 0.000 0.503 114 I N 1.851 122.490 120.570 0.115 0.000 2.307 114 I HA 0.410 4.571 4.170 -0.016 0.000 0.289 114 I C 0.820 177.036 176.117 0.165 0.000 1.021 114 I CA -0.012 61.391 61.300 0.171 0.000 1.224 114 I CB 1.186 39.301 38.000 0.193 0.000 1.376 114 I HN 0.323 nan 8.210 nan 0.000 0.470 115 T N 3.770 118.420 114.554 0.160 0.000 2.916 115 T HA 0.616 4.957 4.350 -0.016 0.000 0.292 115 T C -2.847 171.814 174.700 -0.064 0.000 1.055 115 T CA -2.427 59.726 62.100 0.088 0.000 1.009 115 T CB 2.114 71.044 68.868 0.104 0.000 1.118 115 T HN 0.085 nan 8.240 nan 0.000 0.497 116 P HA 0.312 nan 4.420 nan 0.000 0.274 116 P C -2.558 174.410 177.300 -0.554 0.000 1.231 116 P CA -1.663 61.121 63.100 -0.526 0.000 0.790 116 P CB -0.450 31.148 31.700 -0.170 0.000 0.951 117 P HA -0.096 nan 4.420 nan 0.000 0.255 117 P C 0.851 178.066 177.300 -0.141 0.000 1.173 117 P CA 1.425 64.269 63.100 -0.425 0.000 0.780 117 P CB -0.360 31.108 31.700 -0.387 0.000 0.758 118 G N 3.042 111.800 108.800 -0.069 0.000 2.195 118 G HA2 -0.246 3.705 3.960 -0.016 0.000 0.246 118 G HA3 -0.246 3.705 3.960 -0.016 0.000 0.246 118 G C 0.225 175.078 174.900 -0.077 0.000 0.984 118 G CA -0.043 45.053 45.100 -0.008 0.000 0.633 118 G HN 0.516 nan 8.290 nan 0.000 0.525 119 L N -0.193 120.940 121.223 -0.150 0.000 3.059 119 L HA 0.575 4.905 4.340 -0.016 0.000 0.298 119 L C 1.401 178.214 176.870 -0.095 0.000 1.304 119 L CA 0.447 55.096 54.840 -0.320 0.000 0.855 119 L CB 0.600 42.427 42.059 -0.386 0.000 1.266 119 L HN 0.862 nan 8.230 nan 0.000 0.572 120 G N -1.044 107.784 108.800 0.047 0.000 2.421 120 G HA2 -0.183 3.767 3.960 -0.016 0.000 0.188 120 G HA3 -0.183 3.767 3.960 -0.016 0.000 0.188 120 G C 0.105 175.056 174.900 0.084 0.000 1.001 120 G CA -0.096 45.097 45.100 0.154 0.000 0.693 120 G HN 0.284 nan 8.290 nan 0.000 0.479 121 S N 2.354 118.068 115.700 0.023 0.000 2.542 121 S HA 0.724 5.184 4.470 -0.016 0.000 0.293 121 S C -2.912 171.704 174.600 0.027 0.000 1.089 121 S CA -1.108 57.115 58.200 0.039 0.000 0.961 121 S CB 2.944 66.144 63.200 0.001 0.000 1.062 121 S HN 0.205 nan 8.310 nan 0.000 0.483 122 P HA 0.119 nan 4.420 nan 0.000 0.263 122 P C 0.356 177.688 177.300 0.052 0.000 1.195 122 P CA 0.239 63.382 63.100 0.071 0.000 0.762 122 P CB -0.017 31.738 31.700 0.092 0.000 0.799 123 G N 2.175 111.000 108.800 0.042 0.000 2.546 123 G HA2 0.229 4.180 3.960 -0.016 0.000 0.239 123 G HA3 0.229 4.180 3.960 -0.016 0.000 0.239 123 G C 0.813 175.742 174.900 0.047 0.000 1.476 123 G CA 0.002 45.120 45.100 0.030 0.000 1.064 123 G HN 0.494 nan 8.290 nan 0.000 0.561 124 S N -1.735 113.986 115.700 0.036 0.000 2.539 124 S HA 0.209 4.669 4.470 -0.016 0.000 0.221 124 S C 1.217 175.829 174.600 0.019 0.000 0.987 124 S CA -0.185 58.033 58.200 0.031 0.000 0.929 124 S CB 0.111 63.324 63.200 0.021 0.000 0.832 124 S HN 0.306 nan 8.310 nan 0.000 0.492 125 M N 2.723 122.339 119.600 0.028 0.000 3.706 125 M HA 0.505 4.976 4.480 -0.016 0.000 0.204 125 M C -0.082 176.238 176.300 0.034 0.000 1.455 125 M CA -0.093 55.222 55.300 0.026 0.000 1.659 125 M CB -0.584 32.042 32.600 0.045 0.000 1.076 125 M HN 0.568 nan 8.290 nan 0.000 0.577 126 A N 0.180 123.014 122.820 0.024 0.000 2.529 126 A HA 0.453 4.764 4.320 -0.016 0.000 0.296 126 A C 0.218 177.795 177.584 -0.013 0.000 1.205 126 A CA -0.662 51.394 52.037 0.031 0.000 0.671 126 A CB 0.942 19.982 19.000 0.067 0.000 1.301 126 A HN 0.537 nan 8.150 nan 0.000 0.450 127 E N -1.077 119.116 120.200 -0.012 0.000 2.107 127 E HA -0.001 4.339 4.350 -0.016 0.000 0.191 127 E C -0.670 175.678 176.600 -0.420 0.000 0.982 127 E CA 1.332 57.630 56.400 -0.170 0.000 0.809 127 E CB -0.010 29.652 29.700 -0.062 0.000 0.756 127 E HN 0.529 nan 8.360 nan 0.000 0.459 128 Y N -0.451 119.866 120.300 0.028 0.000 2.576 128 Y HA 0.427 4.967 4.550 -0.016 0.000 0.346 128 Y C 0.081 176.005 175.900 0.039 0.000 1.018 128 Y CA -1.154 56.964 58.100 0.029 0.000 1.050 128 Y CB 1.718 40.194 38.460 0.026 0.000 1.280 128 Y HN -0.133 nan 8.280 nan 0.000 0.474 129 M N 1.362 121.082 119.600 0.200 0.000 2.622 129 M HA 0.693 5.163 4.480 -0.016 0.000 0.276 129 M C -2.208 174.183 176.300 0.153 0.000 1.265 129 M CA -0.893 54.500 55.300 0.156 0.000 0.850 129 M CB 2.479 35.153 32.600 0.124 0.000 1.720 129 M HN 0.337 nan 8.290 nan 0.000 0.465 130 I N 2.834 123.500 120.570 0.160 0.000 2.336 130 I HA 0.503 4.663 4.170 -0.016 0.000 0.292 130 I C -0.496 175.764 176.117 0.240 0.000 0.991 130 I CA -0.776 60.617 61.300 0.155 0.000 1.227 130 I CB 1.522 39.605 38.000 0.138 0.000 1.366 130 I HN 0.549 nan 8.210 nan 0.000 0.466 131 V N 6.197 126.202 119.914 0.152 0.000 2.435 131 V HA 0.201 4.312 4.120 -0.016 0.000 0.290 131 V C 1.068 177.077 176.094 -0.141 0.000 1.030 131 V CA -0.634 61.725 62.300 0.098 0.000 0.881 131 V CB 1.741 33.612 31.823 0.080 0.000 0.983 131 V HN 0.776 nan 8.190 nan 0.000 0.445 132 D N 2.155 122.270 120.400 -0.475 0.000 2.183 132 D HA -0.048 4.582 4.640 -0.016 0.000 0.203 132 D C 0.839 176.981 176.300 -0.263 0.000 0.969 132 D CA 0.906 54.699 54.000 -0.344 0.000 0.842 132 D CB 0.474 41.006 40.800 -0.446 0.000 0.957 132 D HN 0.468 nan 8.370 nan 0.000 0.484 133 S N -1.852 113.656 115.700 -0.321 0.000 2.541 133 S HA 0.565 5.026 4.470 -0.016 0.000 0.271 133 S C 0.341 174.788 174.600 -0.255 0.000 1.133 133 S CA -0.145 57.888 58.200 -0.278 0.000 0.876 133 S CB 1.618 64.592 63.200 -0.377 0.000 1.105 133 S HN 0.154 nan 8.310 nan 0.000 0.470 134 A N 3.730 126.458 122.820 -0.153 0.000 2.019 134 A HA -0.080 4.231 4.320 -0.016 0.000 0.219 134 A C 1.964 179.536 177.584 -0.020 0.000 1.164 134 A CA 1.654 53.667 52.037 -0.039 0.000 0.644 134 A CB -0.654 18.419 19.000 0.122 0.000 0.805 134 A HN 0.911 nan 8.150 nan 0.000 0.449 135 R N -1.149 119.238 120.500 -0.188 0.000 2.280 135 R HA -0.062 4.269 4.340 -0.016 0.000 0.207 135 R C 0.856 177.056 176.300 -0.166 0.000 1.043 135 R CA 1.584 57.567 56.100 -0.196 0.000 1.006 135 R CB -0.717 29.407 30.300 -0.293 0.000 0.885 135 R HN 0.705 nan 8.270 nan 0.000 0.467 136 H N 0.117 119.129 119.070 -0.096 0.000 2.526 136 H HA 0.298 4.844 4.556 -0.016 0.000 0.274 136 H C -0.142 175.210 175.328 0.039 0.000 0.999 136 H CA -0.527 55.511 56.048 -0.016 0.000 1.157 136 H CB 0.356 30.028 29.762 -0.149 0.000 1.407 136 H HN 0.010 nan 8.280 nan 0.000 0.568 137 L N 1.257 122.520 121.223 0.066 0.000 2.317 137 L HA 0.432 4.762 4.340 -0.016 0.000 0.281 137 L C -0.641 176.291 176.870 0.103 0.000 1.024 137 L CA -0.904 53.934 54.840 -0.003 0.000 0.810 137 L CB 2.534 44.385 42.059 -0.346 0.000 1.240 137 L HN -0.067 nan 8.230 nan 0.000 0.427 138 V N 3.841 123.814 119.914 0.097 0.000 2.487 138 V HA 0.374 4.485 4.120 -0.016 0.000 0.298 138 V C -2.178 173.987 176.094 0.119 0.000 1.028 138 V CA -1.838 60.530 62.300 0.114 0.000 0.860 138 V CB 2.366 34.227 31.823 0.063 0.000 0.991 138 V HN 0.573 nan 8.190 nan 0.000 0.427 139 P HA 0.191 nan 4.420 nan 0.000 0.265 139 P C 0.659 178.001 177.300 0.068 0.000 1.193 139 P CA 0.194 63.378 63.100 0.139 0.000 0.765 139 P CB 0.439 32.210 31.700 0.118 0.000 0.823 140 I N -0.778 119.824 120.570 0.054 0.000 4.139 140 I HA 0.323 4.483 4.170 -0.016 0.000 0.335 140 I C 1.073 177.203 176.117 0.022 0.000 1.327 140 I CA 0.106 61.423 61.300 0.028 0.000 1.112 140 I CB -0.317 37.695 38.000 0.020 0.000 1.058 140 I HN 0.505 nan 8.210 nan 0.000 0.396 141 G N 3.860 112.678 108.800 0.030 0.000 2.611 141 G HA2 -0.432 3.518 3.960 -0.016 0.000 0.301 141 G HA3 -0.432 3.518 3.960 -0.016 0.000 0.301 141 G C 0.413 175.322 174.900 0.014 0.000 1.233 141 G CA 0.916 46.029 45.100 0.021 0.000 0.993 141 G HN 0.694 nan 8.290 nan 0.000 0.553 142 D N 0.930 121.334 120.400 0.007 0.000 2.339 142 D HA 0.190 4.820 4.640 -0.016 0.000 0.217 142 D C 1.377 177.677 176.300 -0.000 0.000 1.050 142 D CA -0.133 53.869 54.000 0.004 0.000 0.856 142 D CB -0.302 40.499 40.800 0.001 0.000 0.922 142 D HN 0.587 nan 8.370 nan 0.000 0.518 143 L N 1.397 122.620 121.223 0.000 0.000 2.578 143 L HA -0.051 4.279 4.340 -0.016 0.000 0.279 143 L C 0.602 177.469 176.870 -0.006 0.000 1.227 143 L CA 0.012 54.850 54.840 -0.004 0.000 0.900 143 L CB 0.196 42.253 42.059 -0.003 0.000 1.144 143 L HN 0.017 nan 8.230 nan 0.000 0.496 144 D N 6.094 126.488 120.400 -0.010 0.000 2.451 144 D HA -0.004 4.627 4.640 -0.016 0.000 0.254 144 D C -1.557 174.736 176.300 -0.011 0.000 1.204 144 D CA -1.352 52.640 54.000 -0.013 0.000 0.896 144 D CB 1.150 41.939 40.800 -0.018 0.000 1.136 144 D HN 0.200 nan 8.370 nan 0.000 0.499 145 P HA -0.191 nan 4.420 nan 0.000 0.216 145 P C 1.564 178.858 177.300 -0.010 0.000 1.150 145 P CA 0.563 63.657 63.100 -0.010 0.000 0.843 145 P CB 0.261 31.953 31.700 -0.014 0.000 0.787 146 V N -0.075 119.832 119.914 -0.013 0.000 2.343 146 V HA -0.219 3.892 4.120 -0.016 0.000 0.247 146 V C 2.143 178.234 176.094 -0.005 0.000 1.051 146 V CA 2.267 64.561 62.300 -0.011 0.000 1.036 146 V CB -1.530 30.282 31.823 -0.019 0.000 0.654 146 V HN 0.117 nan 8.190 nan 0.000 0.451 147 A N -1.337 121.478 122.820 -0.009 0.000 2.278 147 A HA 0.529 4.839 4.320 -0.016 0.000 0.212 147 A C 1.924 179.508 177.584 -0.001 0.000 1.213 147 A CA 0.993 53.028 52.037 -0.003 0.000 0.840 147 A CB -0.199 18.792 19.000 -0.014 0.000 0.866 147 A HN 0.502 nan 8.150 nan 0.000 0.489 148 A N -0.732 122.087 122.820 -0.002 0.000 1.984 148 A HA 0.516 4.827 4.320 -0.016 0.000 0.203 148 A C 2.276 179.863 177.584 0.005 0.000 1.292 148 A CA 1.077 53.114 52.037 -0.000 0.000 0.782 148 A CB -0.805 18.195 19.000 -0.000 0.000 0.924 148 A HN 0.867 nan 8.150 nan 0.000 0.475 149 A N 0.970 123.792 122.820 0.004 0.000 1.917 149 A HA -0.086 4.224 4.320 -0.016 0.000 0.219 149 A C -0.022 177.566 177.584 0.007 0.000 1.182 149 A CA 2.202 54.241 52.037 0.004 0.000 0.633 149 A CB -1.705 17.291 19.000 -0.006 0.000 0.819 149 A HN 0.434 nan 8.150 nan 0.000 0.448 150 P HA -0.084 nan 4.420 nan 0.000 0.220 150 P C 1.256 178.565 177.300 0.014 0.000 1.148 150 P CA 0.635 63.741 63.100 0.010 0.000 0.803 150 P CB -0.206 31.510 31.700 0.028 0.000 0.782 151 L N -0.735 120.494 121.223 0.010 0.000 2.263 151 L HA -0.177 4.154 4.340 -0.016 0.000 0.216 151 L C 2.325 179.221 176.870 0.044 0.000 1.111 151 L CA 2.105 56.950 54.840 0.009 0.000 0.773 151 L CB -1.755 40.300 42.059 -0.006 0.000 0.906 151 L HN 0.182 nan 8.230 nan 0.000 0.439 152 T N -4.862 109.732 114.554 0.067 0.000 2.985 152 T HA -0.135 4.205 4.350 -0.016 0.000 0.266 152 T C 1.440 176.310 174.700 0.284 0.000 1.076 152 T CA 1.309 63.478 62.100 0.115 0.000 1.135 152 T CB 0.099 69.027 68.868 0.100 0.000 0.890 152 T HN 0.274 nan 8.240 nan 0.000 0.480 153 D N 0.556 121.098 120.400 0.237 0.000 2.680 153 D HA 0.377 5.008 4.640 -0.016 0.000 0.295 153 D C 2.141 178.489 176.300 0.080 0.000 1.097 153 D CA 0.630 54.782 54.000 0.253 0.000 0.952 153 D CB -0.259 40.597 40.800 0.093 0.000 1.491 153 D HN 0.316 nan 8.370 nan 0.000 0.486 154 A N 0.142 122.977 122.820 0.024 0.000 2.067 154 A HA 0.300 4.611 4.320 -0.016 0.000 0.217 154 A C 1.994 179.550 177.584 -0.048 0.000 1.156 154 A CA 1.702 53.720 52.037 -0.032 0.000 0.683 154 A CB -0.518 18.461 19.000 -0.035 0.000 0.808 154 A HN 0.315 nan 8.150 nan 0.000 0.455 155 G N -0.428 108.373 108.800 0.002 0.000 2.524 155 G HA2 0.088 4.039 3.960 -0.016 0.000 0.210 155 G HA3 0.088 4.039 3.960 -0.016 0.000 0.210 155 G C 1.364 176.327 174.900 0.105 0.000 1.187 155 G CA 0.721 45.830 45.100 0.015 0.000 0.825 155 G HN 0.338 nan 8.290 nan 0.000 0.558 156 L N 1.479 122.780 121.223 0.131 0.000 2.051 156 L HA -0.084 4.246 4.340 -0.016 0.000 0.214 156 L C 2.788 179.832 176.870 0.289 0.000 1.076 156 L CA 2.552 57.510 54.840 0.196 0.000 0.758 156 L CB -0.986 41.190 42.059 0.195 0.000 0.890 156 L HN 0.212 nan 8.230 nan 0.000 0.433 157 T N -0.028 114.681 114.554 0.258 0.000 2.770 157 T HA -0.025 4.315 4.350 -0.016 0.000 0.263 157 T C -0.454 174.416 174.700 0.284 0.000 1.039 157 T CA 1.490 63.747 62.100 0.261 0.000 1.142 157 T CB -0.874 68.079 68.868 0.141 0.000 0.868 157 T HN 0.279 nan 8.240 nan 0.000 0.435 158 P HA -0.066 nan 4.420 nan 0.000 0.216 158 P C 1.008 178.373 177.300 0.109 0.000 1.153 158 P CA 0.870 64.081 63.100 0.185 0.000 0.848 158 P CB -0.110 31.572 31.700 -0.030 0.000 0.787 159 Y N -0.408 119.917 120.300 0.042 0.000 2.081 159 Y HA -0.316 4.224 4.550 -0.015 0.000 0.280 159 Y C 2.736 178.691 175.900 0.091 0.000 1.163 159 Y CA 2.124 60.247 58.100 0.039 0.000 1.135 159 Y CB -0.972 37.521 38.460 0.054 0.000 0.970 159 Y HN 0.013 nan 8.280 nan 0.000 0.498 160 H N -0.333 118.881 119.070 0.240 0.000 2.290 160 H HA -0.169 4.378 4.556 -0.016 0.000 0.298 160 H C 2.178 177.574 175.328 0.115 0.000 1.087 160 H CA 2.040 58.197 56.048 0.181 0.000 1.291 160 H CB -0.652 29.234 29.762 0.206 0.000 1.369 160 H HN 0.366 nan 8.280 nan 0.000 0.492 161 A N 0.338 123.187 122.820 0.048 0.000 1.978 161 A HA -0.117 4.193 4.320 -0.016 0.000 0.220 161 A C 2.605 180.187 177.584 -0.004 0.000 1.170 161 A CA 1.747 53.812 52.037 0.046 0.000 0.636 161 A CB -0.799 18.334 19.000 0.221 0.000 0.810 161 A HN 0.542 nan 8.150 nan 0.000 0.448 162 I N -0.912 119.533 120.570 -0.208 0.000 2.333 162 I HA -0.159 4.001 4.170 -0.016 0.000 0.246 162 I C 2.627 178.608 176.117 -0.225 0.000 1.106 162 I CA 1.085 62.195 61.300 -0.317 0.000 1.411 162 I CB -0.276 37.421 38.000 -0.504 0.000 1.082 162 I HN 0.195 nan 8.210 nan 0.000 0.420 163 S N 0.638 116.163 115.700 -0.291 0.000 2.374 163 S HA -0.210 4.250 4.470 -0.016 0.000 0.227 163 S C 2.033 176.544 174.600 -0.147 0.000 1.037 163 S CA 1.363 59.431 58.200 -0.219 0.000 1.024 163 S CB -0.326 62.801 63.200 -0.121 0.000 0.861 163 S HN 0.356 nan 8.310 nan 0.000 0.456 164 R N 0.401 120.784 120.500 -0.195 0.000 2.200 164 R HA -0.093 4.237 4.340 -0.016 0.000 0.234 164 R C 1.465 177.663 176.300 -0.171 0.000 1.127 164 R CA 1.581 57.577 56.100 -0.174 0.000 0.989 164 R CB -0.168 30.009 30.300 -0.204 0.000 0.869 164 R HN 0.520 nan 8.270 nan 0.000 0.459 165 V N -3.794 116.025 119.914 -0.159 0.000 3.329 165 V HA 0.103 4.213 4.120 -0.016 0.000 0.317 165 V C 1.197 177.255 176.094 -0.061 0.000 1.495 165 V CA -0.251 61.953 62.300 -0.160 0.000 1.105 165 V CB 0.189 31.814 31.823 -0.331 0.000 0.985 165 V HN -0.008 nan 8.190 nan 0.000 0.475 166 L N 1.989 123.178 121.223 -0.057 0.000 2.089 166 L HA 0.003 4.334 4.340 -0.016 0.000 0.213 166 L C -0.237 176.621 176.870 -0.020 0.000 1.079 166 L CA 2.804 57.619 54.840 -0.041 0.000 0.758 166 L CB -1.355 40.657 42.059 -0.078 0.000 0.891 166 L HN 0.315 nan 8.230 nan 0.000 0.433 167 P HA -0.134 nan 4.420 nan 0.000 0.228 167 P C 1.891 179.189 177.300 -0.004 0.000 1.151 167 P CA 1.112 64.205 63.100 -0.011 0.000 0.770 167 P CB -0.037 31.656 31.700 -0.012 0.000 0.786 168 L N -1.574 119.646 121.223 -0.004 0.000 2.109 168 L HA -0.063 4.267 4.340 -0.016 0.000 0.207 168 L C 1.366 178.249 176.870 0.023 0.000 1.086 168 L CA 0.877 55.721 54.840 0.008 0.000 0.760 168 L CB -0.750 41.313 42.059 0.006 0.000 0.910 168 L HN -0.035 nan 8.230 nan 0.000 0.437 169 L N 0.985 122.228 121.223 0.033 0.000 2.821 169 L HA 0.182 4.512 4.340 -0.016 0.000 0.239 169 L C 1.059 177.946 176.870 0.029 0.000 1.391 169 L CA -0.652 54.215 54.840 0.044 0.000 1.231 169 L CB -0.951 41.150 42.059 0.069 0.000 1.598 169 L HN 0.038 nan 8.230 nan 0.000 0.428 170 G N 0.559 109.372 108.800 0.022 0.000 2.621 170 G HA2 0.342 4.293 3.960 -0.016 0.000 0.271 170 G HA3 0.342 4.293 3.960 -0.016 0.000 0.271 170 G C -2.532 172.380 174.900 0.020 0.000 1.236 170 G CA -1.150 43.961 45.100 0.018 0.000 0.958 170 G HN 0.105 nan 8.290 nan 0.000 0.512 171 P HA 0.195 nan 4.420 nan 0.000 0.265 171 P C 0.925 178.235 177.300 0.017 0.000 1.193 171 P CA 1.472 64.582 63.100 0.017 0.000 0.765 171 P CB 0.971 32.680 31.700 0.015 0.000 0.823 172 G N 1.651 110.462 108.800 0.018 0.000 2.258 172 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.233 172 G HA3 -0.246 3.704 3.960 -0.016 0.000 0.233 172 G C 0.442 175.353 174.900 0.019 0.000 1.006 172 G CA 0.249 45.359 45.100 0.017 0.000 0.620 172 G HN 0.793 nan 8.290 nan 0.000 0.511 173 S N -0.030 115.684 115.700 0.024 0.000 2.600 173 S HA 0.636 5.097 4.470 -0.016 0.000 0.265 173 S C -0.003 174.617 174.600 0.034 0.000 1.325 173 S CA 0.856 59.072 58.200 0.028 0.000 1.002 173 S CB 1.815 65.036 63.200 0.035 0.000 0.921 173 S HN 0.739 nan 8.310 nan 0.000 0.554 174 T N 0.994 115.569 114.554 0.035 0.000 2.886 174 T HA 0.727 5.067 4.350 -0.016 0.000 0.292 174 T C -0.643 174.093 174.700 0.060 0.000 1.012 174 T CA -0.400 61.725 62.100 0.042 0.000 0.982 174 T CB 1.529 70.412 68.868 0.024 0.000 1.018 174 T HN 1.035 nan 8.240 nan 0.000 0.451 175 A N 2.514 125.394 122.820 0.099 0.000 2.355 175 A HA 0.811 5.121 4.320 -0.016 0.000 0.317 175 A C -0.616 177.053 177.584 0.142 0.000 1.094 175 A CA -0.613 51.519 52.037 0.159 0.000 0.764 175 A CB 1.073 20.276 19.000 0.339 0.000 1.230 175 A HN 0.661 nan 8.150 nan 0.000 0.448 176 V N 2.413 122.384 119.914 0.095 0.000 2.472 176 V HA 0.431 4.541 4.120 -0.016 0.000 0.290 176 V C -0.333 175.876 176.094 0.191 0.000 1.037 176 V CA -0.397 61.957 62.300 0.090 0.000 0.908 176 V CB 1.595 33.420 31.823 0.004 0.000 0.985 176 V HN 0.616 nan 8.190 nan 0.000 0.454 177 V N 6.605 126.648 119.914 0.215 0.000 2.326 177 V HA 0.454 4.564 4.120 -0.016 0.000 0.281 177 V C -0.159 176.068 176.094 0.222 0.000 1.015 177 V CA -0.309 62.180 62.300 0.315 0.000 0.823 177 V CB 1.338 33.366 31.823 0.342 0.000 1.009 177 V HN 0.662 nan 8.190 nan 0.000 0.436 178 I N 4.302 124.976 120.570 0.172 0.000 2.315 178 I HA 0.694 4.854 4.170 -0.016 0.000 0.291 178 I C 0.845 177.091 176.117 0.215 0.000 1.006 178 I CA -0.124 61.252 61.300 0.128 0.000 1.265 178 I CB 1.322 39.345 38.000 0.038 0.000 1.387 178 I HN 0.820 nan 8.210 nan 0.000 0.475 179 G N 4.405 113.313 108.800 0.180 0.000 2.698 179 G HA2 -0.103 3.847 3.960 -0.016 0.000 0.360 179 G HA3 -0.103 3.847 3.960 -0.016 0.000 0.360 179 G C -0.558 174.432 174.900 0.149 0.000 1.005 179 G CA -0.997 44.203 45.100 0.166 0.000 1.293 179 G HN 0.431 nan 8.290 nan 0.000 0.590 180 V N 2.207 122.174 119.914 0.088 0.000 2.346 180 V HA 0.523 4.633 4.120 -0.016 0.000 0.320 180 V C 1.579 177.690 176.094 0.028 0.000 1.663 180 V CA 0.970 63.304 62.300 0.057 0.000 1.667 180 V CB -0.271 31.578 31.823 0.043 0.000 1.465 180 V HN 0.976 nan 8.190 nan 0.000 0.524 181 G N 0.671 109.491 108.800 0.032 0.000 3.075 181 G HA2 0.474 4.424 3.960 -0.016 0.000 0.156 181 G HA3 0.474 4.424 3.960 -0.016 0.000 0.156 181 G C 1.194 176.152 174.900 0.097 0.000 1.403 181 G CA 0.298 45.412 45.100 0.022 0.000 1.033 181 G HN 0.428 nan 8.290 nan 0.000 0.589 182 G N -0.027 108.821 108.800 0.080 0.000 2.628 182 G HA2 -0.184 3.766 3.960 -0.016 0.000 0.217 182 G HA3 -0.184 3.766 3.960 -0.016 0.000 0.217 182 G C 1.746 176.686 174.900 0.067 0.000 1.240 182 G CA 1.444 46.623 45.100 0.132 0.000 0.792 182 G HN 0.290 nan 8.290 nan 0.000 0.593 183 L N 1.492 122.650 121.223 -0.108 0.000 2.005 183 L HA 0.144 4.474 4.340 -0.016 0.000 0.207 183 L C 3.263 179.784 176.870 -0.581 0.000 1.072 183 L CA 1.879 56.512 54.840 -0.345 0.000 0.744 183 L CB -1.253 40.569 42.059 -0.394 0.000 0.895 183 L HN 0.295 nan 8.230 nan 0.000 0.433 184 G N -0.426 108.036 108.800 -0.563 0.000 2.606 184 G HA2 -0.381 3.570 3.960 -0.016 0.000 0.221 184 G HA3 -0.381 3.570 3.960 -0.016 0.000 0.221 184 G C 1.508 176.290 174.900 -0.197 0.000 1.152 184 G CA 1.535 46.380 45.100 -0.425 0.000 0.765 184 G HN 0.668 nan 8.290 nan 0.000 0.595 185 H N -0.229 118.740 119.070 -0.170 0.000 2.502 185 H HA 0.141 4.688 4.556 -0.016 0.000 0.283 185 H C 2.241 177.527 175.328 -0.071 0.000 1.015 185 H CA 1.185 57.175 56.048 -0.096 0.000 1.298 185 H CB -0.491 29.218 29.762 -0.088 0.000 1.411 185 H HN 0.268 nan 8.280 nan 0.000 0.556 186 V N 1.203 120.728 119.914 -0.649 0.000 2.446 186 V HA -0.013 4.097 4.120 -0.016 0.000 0.244 186 V C 3.056 178.998 176.094 -0.254 0.000 1.039 186 V CA 1.256 63.274 62.300 -0.471 0.000 1.045 186 V CB -0.890 30.668 31.823 -0.441 0.000 0.681 186 V HN 0.605 nan 8.190 nan 0.000 0.459 187 G N 0.319 108.936 108.800 -0.306 0.000 2.475 187 G HA2 -0.262 3.689 3.960 -0.016 0.000 0.220 187 G HA3 -0.262 3.689 3.960 -0.016 0.000 0.220 187 G C 1.572 176.416 174.900 -0.095 0.000 1.125 187 G CA 1.169 46.142 45.100 -0.212 0.000 0.755 187 G HN 0.486 nan 8.290 nan 0.000 0.565 188 I N 0.223 120.752 120.570 -0.068 0.000 2.202 188 I HA -0.197 3.964 4.170 -0.016 0.000 0.242 188 I C 3.067 179.179 176.117 -0.009 0.000 1.091 188 I CA 1.298 62.596 61.300 -0.003 0.000 1.368 188 I CB -0.186 37.828 38.000 0.023 0.000 1.058 188 I HN 0.240 nan 8.210 nan 0.000 0.410 189 Q N 0.292 120.076 119.800 -0.025 0.000 2.167 189 Q HA -0.151 4.179 4.340 -0.016 0.000 0.202 189 Q C 2.332 178.332 176.000 -0.001 0.000 0.970 189 Q CA 1.358 57.158 55.803 -0.006 0.000 0.855 189 Q CB -0.131 28.601 28.738 -0.010 0.000 0.911 189 Q HN 0.532 nan 8.270 nan 0.000 0.438 190 I N 0.763 121.326 120.570 -0.012 0.000 2.142 190 I HA -0.300 3.861 4.170 -0.016 0.000 0.240 190 I C 2.210 178.314 176.117 -0.021 0.000 1.078 190 I CA 1.120 62.428 61.300 0.012 0.000 1.343 190 I CB -0.243 37.770 38.000 0.022 0.000 1.046 190 I HN 0.150 nan 8.210 nan 0.000 0.405 191 L N 0.191 121.384 121.223 -0.050 0.000 2.043 191 L HA -0.245 4.086 4.340 -0.016 0.000 0.212 191 L C 2.749 179.616 176.870 -0.004 0.000 1.075 191 L CA 1.433 56.248 54.840 -0.042 0.000 0.752 191 L CB -0.539 41.511 42.059 -0.015 0.000 0.891 191 L HN 0.208 nan 8.230 nan 0.000 0.432 192 R N -0.564 119.941 120.500 0.008 0.000 2.148 192 R HA -0.019 4.311 4.340 -0.016 0.000 0.223 192 R C 2.187 178.498 176.300 0.019 0.000 1.088 192 R CA 1.207 57.318 56.100 0.018 0.000 0.985 192 R CB -0.415 29.899 30.300 0.023 0.000 0.880 192 R HN 0.370 nan 8.270 nan 0.000 0.451 193 A N 0.853 123.685 122.820 0.020 0.000 1.935 193 A HA -0.047 4.264 4.320 -0.016 0.000 0.214 193 A C 2.051 179.654 177.584 0.030 0.000 1.178 193 A CA 1.257 53.312 52.037 0.030 0.000 0.640 193 A CB -0.003 19.023 19.000 0.043 0.000 0.825 193 A HN 0.207 nan 8.150 nan 0.000 0.447 194 V N -2.456 117.469 119.914 0.019 0.000 3.528 194 V HA 0.361 4.471 4.120 -0.016 0.000 0.294 194 V C 0.431 176.522 176.094 -0.005 0.000 1.404 194 V CA 0.840 63.146 62.300 0.011 0.000 1.065 194 V CB -0.484 31.337 31.823 -0.004 0.000 0.904 194 V HN 0.650 nan 8.190 nan 0.000 0.435 195 S N -0.464 115.235 115.700 -0.002 0.000 2.627 195 S HA 0.842 5.302 4.470 -0.016 0.000 0.283 195 S C 0.427 175.036 174.600 0.016 0.000 1.127 195 S CA -0.010 58.193 58.200 0.005 0.000 0.863 195 S CB 1.835 65.038 63.200 0.006 0.000 1.121 195 S HN 0.991 nan 8.310 nan 0.000 0.479 196 A N 0.539 123.370 122.820 0.019 0.000 2.307 196 A HA 0.712 5.022 4.320 -0.016 0.000 0.218 196 A C 1.144 178.745 177.584 0.028 0.000 1.228 196 A CA 0.194 52.244 52.037 0.022 0.000 0.857 196 A CB -1.149 17.863 19.000 0.019 0.000 0.897 196 A HN 1.483 nan 8.150 nan 0.000 0.495 197 A N 0.360 123.201 122.820 0.035 0.000 2.520 197 A HA 0.341 4.651 4.320 -0.016 0.000 0.235 197 A C 0.684 178.296 177.584 0.046 0.000 1.065 197 A CA -0.052 52.013 52.037 0.047 0.000 0.764 197 A CB -0.079 18.963 19.000 0.070 0.000 1.002 197 A HN 0.616 nan 8.150 nan 0.000 0.502 198 R N 0.989 121.517 120.500 0.045 0.000 2.441 198 R HA 0.486 4.816 4.340 -0.016 0.000 0.284 198 R C -1.296 175.038 176.300 0.056 0.000 1.070 198 R CA -0.253 55.872 56.100 0.042 0.000 1.047 198 R CB 0.597 30.917 30.300 0.033 0.000 1.016 198 R HN 0.473 nan 8.270 nan 0.000 0.477 199 V N 6.582 126.529 119.914 0.055 0.000 2.407 199 V HA 0.386 4.497 4.120 -0.016 0.000 0.291 199 V C -0.179 175.953 176.094 0.063 0.000 1.018 199 V CA -0.689 61.654 62.300 0.072 0.000 0.842 199 V CB 1.413 33.280 31.823 0.073 0.000 0.996 199 V HN 0.669 nan 8.190 nan 0.000 0.426 200 I N 4.033 124.644 120.570 0.069 0.000 2.378 200 I HA 0.790 4.950 4.170 -0.016 0.000 0.291 200 I C 0.444 176.605 176.117 0.072 0.000 0.992 200 I CA -0.369 60.965 61.300 0.057 0.000 1.154 200 I CB 1.791 39.816 38.000 0.040 0.000 1.315 200 I HN 0.694 nan 8.210 nan 0.000 0.448 201 A N 6.040 128.899 122.820 0.065 0.000 2.330 201 A HA 0.928 5.238 4.320 -0.016 0.000 0.329 201 A C -0.827 176.793 177.584 0.059 0.000 1.135 201 A CA -0.566 51.517 52.037 0.078 0.000 0.817 201 A CB 1.623 20.667 19.000 0.073 0.000 1.269 201 A HN 0.451 nan 8.150 nan 0.000 0.469 202 V N 1.858 121.812 119.914 0.067 0.000 2.668 202 V HA 0.542 4.652 4.120 -0.016 0.000 0.304 202 V C -1.239 174.883 176.094 0.046 0.000 1.071 202 V CA -0.557 61.771 62.300 0.046 0.000 0.894 202 V CB 1.814 33.659 31.823 0.036 0.000 1.008 202 V HN 1.000 nan 8.190 nan 0.000 0.425 203 D N 2.377 122.795 120.400 0.030 0.000 2.655 203 D HA 0.419 5.049 4.640 -0.016 0.000 0.229 203 D C 0.588 176.898 176.300 0.015 0.000 1.229 203 D CA -0.574 53.442 54.000 0.027 0.000 0.807 203 D CB 2.831 43.646 40.800 0.026 0.000 1.514 203 D HN 0.326 nan 8.370 nan 0.000 0.444 204 L N 0.373 121.604 121.223 0.014 0.000 2.083 204 L HA -0.057 4.274 4.340 -0.016 0.000 0.209 204 L C 1.108 177.982 176.870 0.008 0.000 1.083 204 L CA 1.057 55.902 54.840 0.009 0.000 0.752 204 L CB -0.007 42.058 42.059 0.009 0.000 0.899 204 L HN 0.345 nan 8.230 nan 0.000 0.433 205 D N -0.391 120.014 120.400 0.008 0.000 2.232 205 D HA 0.003 4.633 4.640 -0.016 0.000 0.242 205 D C 0.154 176.454 176.300 0.000 0.000 1.093 205 D CA -0.221 53.781 54.000 0.004 0.000 0.845 205 D CB 1.596 42.398 40.800 0.004 0.000 1.124 205 D HN -0.009 nan 8.370 nan 0.000 0.467 206 D N 2.557 122.957 120.400 -0.001 0.000 2.219 206 D HA -0.156 4.475 4.640 -0.016 0.000 0.205 206 D C 1.164 177.459 176.300 -0.008 0.000 0.970 206 D CA 0.815 54.813 54.000 -0.003 0.000 0.851 206 D CB 0.256 41.055 40.800 -0.002 0.000 0.943 206 D HN 0.583 nan 8.370 nan 0.000 0.488 207 D N 0.129 120.522 120.400 -0.012 0.000 2.144 207 D HA -0.106 4.524 4.640 -0.016 0.000 0.200 207 D C 1.960 178.240 176.300 -0.034 0.000 0.978 207 D CA 0.811 54.798 54.000 -0.022 0.000 0.833 207 D CB 0.314 41.101 40.800 -0.021 0.000 0.961 207 D HN -0.110 nan 8.370 nan 0.000 0.470 208 R N -0.027 120.456 120.500 -0.027 0.000 2.090 208 R HA 0.021 4.351 4.340 -0.016 0.000 0.228 208 R C 2.468 178.753 176.300 -0.025 0.000 1.110 208 R CA 0.317 56.396 56.100 -0.035 0.000 0.973 208 R CB -0.793 29.496 30.300 -0.018 0.000 0.869 208 R HN 0.361 nan 8.270 nan 0.000 0.440 209 L N 0.361 121.577 121.223 -0.011 0.000 2.012 209 L HA -0.179 4.152 4.340 -0.016 0.000 0.210 209 L C 2.636 179.501 176.870 -0.009 0.000 1.073 209 L CA 1.536 56.375 54.840 -0.002 0.000 0.748 209 L CB -0.776 41.284 42.059 0.002 0.000 0.891 209 L HN 0.151 nan 8.230 nan 0.000 0.431 210 A N 0.275 123.085 122.820 -0.017 0.000 1.865 210 A HA -0.268 4.042 4.320 -0.016 0.000 0.217 210 A C 2.214 179.776 177.584 -0.037 0.000 1.191 210 A CA 1.885 53.910 52.037 -0.020 0.000 0.623 210 A CB -0.892 18.096 19.000 -0.019 0.000 0.826 210 A HN 0.338 nan 8.150 nan 0.000 0.444 211 L N -0.037 121.143 121.223 -0.072 0.000 2.034 211 L HA -0.257 4.073 4.340 -0.016 0.000 0.217 211 L C 2.616 179.438 176.870 -0.081 0.000 1.077 211 L CA 2.661 57.421 54.840 -0.134 0.000 0.769 211 L CB -0.923 41.017 42.059 -0.198 0.000 0.890 211 L HN 0.398 nan 8.230 nan 0.000 0.435 212 A N -0.756 122.044 122.820 -0.032 0.000 1.877 212 A HA -0.239 4.071 4.320 -0.016 0.000 0.216 212 A C 2.482 180.074 177.584 0.014 0.000 1.186 212 A CA 1.886 53.927 52.037 0.006 0.000 0.620 212 A CB -0.631 18.383 19.000 0.022 0.000 0.822 212 A HN 0.516 nan 8.150 nan 0.000 0.443 213 R N -0.459 120.045 120.500 0.008 0.000 2.105 213 R HA -0.151 4.179 4.340 -0.016 0.000 0.239 213 R C 2.101 178.413 176.300 0.020 0.000 1.135 213 R CA 1.691 57.800 56.100 0.015 0.000 0.967 213 R CB -0.261 30.045 30.300 0.010 0.000 0.861 213 R HN 0.700 nan 8.270 nan 0.000 0.442 214 E N -0.311 119.897 120.200 0.012 0.000 2.204 214 E HA -0.137 4.203 4.350 -0.016 0.000 0.195 214 E C 1.560 178.197 176.600 0.062 0.000 0.990 214 E CA 1.488 57.906 56.400 0.030 0.000 0.821 214 E CB 0.236 29.944 29.700 0.013 0.000 0.750 214 E HN 0.300 nan 8.360 nan 0.000 0.477 215 V N -4.552 115.398 119.914 0.059 0.000 3.578 215 V HA 0.519 4.629 4.120 -0.016 0.000 0.290 215 V C 1.057 177.187 176.094 0.061 0.000 1.376 215 V CA 0.440 62.795 62.300 0.091 0.000 1.083 215 V CB 0.685 32.584 31.823 0.128 0.000 0.911 215 V HN 0.236 nan 8.190 nan 0.000 0.433 216 G N -0.315 108.512 108.800 0.046 0.000 2.672 216 G HA2 0.122 4.072 3.960 -0.016 0.000 0.197 216 G HA3 0.122 4.072 3.960 -0.016 0.000 0.197 216 G C 0.528 175.449 174.900 0.036 0.000 0.995 216 G CA 0.040 45.163 45.100 0.039 0.000 0.754 216 G HN 1.380 nan 8.290 nan 0.000 0.505 217 A N 0.930 123.773 122.820 0.038 0.000 2.603 217 A HA 0.363 4.674 4.320 -0.016 0.000 0.235 217 A C 1.213 178.817 177.584 0.034 0.000 1.035 217 A CA 1.233 53.294 52.037 0.040 0.000 0.755 217 A CB 0.152 19.176 19.000 0.040 0.000 0.954 217 A HN 0.279 nan 8.150 nan 0.000 0.511 218 D N 0.760 121.181 120.400 0.035 0.000 2.269 218 D HA 0.222 4.852 4.640 -0.016 0.000 0.208 218 D C 0.720 177.035 176.300 0.026 0.000 0.963 218 D CA 1.798 55.815 54.000 0.029 0.000 0.864 218 D CB 0.187 41.005 40.800 0.030 0.000 0.936 218 D HN 0.761 nan 8.370 nan 0.000 0.505 219 A N -0.258 122.580 122.820 0.029 0.000 2.612 219 A HA 0.688 4.999 4.320 -0.016 0.000 0.293 219 A C -1.698 175.903 177.584 0.028 0.000 1.075 219 A CA -0.311 51.740 52.037 0.025 0.000 0.680 219 A CB 1.922 20.935 19.000 0.022 0.000 1.279 219 A HN 0.008 nan 8.150 nan 0.000 0.411 220 A N 0.490 123.323 122.820 0.022 0.000 2.414 220 A HA 0.700 5.011 4.320 -0.016 0.000 0.286 220 A C -0.577 177.017 177.584 0.016 0.000 1.073 220 A CA 0.039 52.090 52.037 0.022 0.000 0.727 220 A CB 0.754 19.765 19.000 0.019 0.000 1.215 220 A HN 2.272 nan 8.150 nan 0.000 0.430 221 V N -0.467 119.457 119.914 0.017 0.000 2.914 221 V HA 0.758 4.869 4.120 -0.016 0.000 0.314 221 V C -0.257 175.843 176.094 0.010 0.000 1.084 221 V CA -1.269 61.037 62.300 0.011 0.000 0.963 221 V CB 1.648 33.476 31.823 0.008 0.000 1.025 221 V HN 0.816 nan 8.190 nan 0.000 0.432 222 K N 1.879 122.282 120.400 0.005 0.000 2.368 222 K HA 0.420 4.730 4.320 -0.016 0.000 0.282 222 K C 0.312 176.912 176.600 0.000 0.000 1.035 222 K CA 0.446 56.735 56.287 0.003 0.000 0.973 222 K CB 0.956 33.456 32.500 0.001 0.000 0.957 222 K HN 0.982 nan 8.250 nan 0.000 0.474 223 S N 2.117 117.818 115.700 0.001 0.000 2.585 223 S HA 0.670 5.130 4.470 -0.016 0.000 0.273 223 S C -0.015 174.579 174.600 -0.011 0.000 1.339 223 S CA 0.644 58.841 58.200 -0.004 0.000 1.028 223 S CB 0.368 63.568 63.200 -0.001 0.000 0.906 223 S HN 0.913 nan 8.310 nan 0.000 0.528 224 G N 1.127 109.916 108.800 -0.018 0.000 2.315 224 G HA2 0.288 4.238 3.960 -0.016 0.000 0.296 224 G HA3 0.288 4.238 3.960 -0.016 0.000 0.296 224 G C 0.471 175.357 174.900 -0.024 0.000 1.289 224 G CA -0.068 45.019 45.100 -0.022 0.000 0.996 224 G HN 1.156 nan 8.290 nan 0.000 0.487 225 A N -0.714 122.092 122.820 -0.023 0.000 2.024 225 A HA 0.278 4.589 4.320 -0.016 0.000 0.220 225 A C 2.594 180.166 177.584 -0.020 0.000 1.164 225 A CA 2.780 54.803 52.037 -0.024 0.000 0.643 225 A CB -0.826 18.160 19.000 -0.022 0.000 0.806 225 A HN 2.230 nan 8.150 nan 0.000 0.451 226 G N -1.233 107.557 108.800 -0.016 0.000 2.650 226 G HA2 0.203 4.153 3.960 -0.016 0.000 0.214 226 G HA3 0.203 4.153 3.960 -0.016 0.000 0.214 226 G C 1.455 176.347 174.900 -0.014 0.000 1.136 226 G CA 0.946 46.038 45.100 -0.014 0.000 0.789 226 G HN 0.704 nan 8.290 nan 0.000 0.536 227 A N 1.065 123.875 122.820 -0.016 0.000 1.972 227 A HA 0.295 4.605 4.320 -0.016 0.000 0.219 227 A C 2.719 180.293 177.584 -0.017 0.000 1.169 227 A CA 2.009 54.037 52.037 -0.014 0.000 0.635 227 A CB -0.498 18.492 19.000 -0.016 0.000 0.810 227 A HN 0.576 nan 8.150 nan 0.000 0.446 228 A N 0.151 122.958 122.820 -0.022 0.000 1.840 228 A HA -0.131 4.179 4.320 -0.016 0.000 0.214 228 A C 1.760 179.331 177.584 -0.021 0.000 1.198 228 A CA 1.700 53.722 52.037 -0.026 0.000 0.608 228 A CB -0.610 18.371 19.000 -0.031 0.000 0.839 228 A HN 0.400 nan 8.150 nan 0.000 0.443 229 D N 0.111 120.499 120.400 -0.019 0.000 2.218 229 D HA -0.034 4.597 4.640 -0.016 0.000 0.204 229 D C 2.030 178.323 176.300 -0.012 0.000 0.976 229 D CA 1.352 55.342 54.000 -0.016 0.000 0.853 229 D CB -0.254 40.537 40.800 -0.014 0.000 0.939 229 D HN 0.439 nan 8.370 nan 0.000 0.481 230 A N 0.183 122.997 122.820 -0.010 0.000 1.970 230 A HA -0.011 4.299 4.320 -0.016 0.000 0.216 230 A C 2.298 179.879 177.584 -0.005 0.000 1.170 230 A CA 0.371 52.404 52.037 -0.006 0.000 0.645 230 A CB -0.361 18.636 19.000 -0.005 0.000 0.816 230 A HN 0.148 nan 8.150 nan 0.000 0.447 231 I N -0.942 119.624 120.570 -0.008 0.000 2.202 231 I HA -0.218 3.942 4.170 -0.016 0.000 0.242 231 I C 2.756 178.868 176.117 -0.009 0.000 1.091 231 I CA 0.977 62.273 61.300 -0.007 0.000 1.368 231 I CB -0.299 37.693 38.000 -0.012 0.000 1.058 231 I HN 0.262 nan 8.210 nan 0.000 0.410 232 R N 0.474 120.966 120.500 -0.013 0.000 2.091 232 R HA -0.247 4.084 4.340 -0.016 0.000 0.238 232 R C 2.192 178.486 176.300 -0.009 0.000 1.136 232 R CA 1.787 57.879 56.100 -0.014 0.000 0.959 232 R CB -0.432 29.857 30.300 -0.017 0.000 0.856 232 R HN 0.314 nan 8.270 nan 0.000 0.437 233 E N 1.080 121.275 120.200 -0.007 0.000 2.065 233 E HA -0.200 4.141 4.350 -0.016 0.000 0.201 233 E C 1.943 178.542 176.600 -0.002 0.000 1.016 233 E CA 1.447 57.844 56.400 -0.004 0.000 0.818 233 E CB -0.316 29.381 29.700 -0.004 0.000 0.749 233 E HN 0.263 nan 8.360 nan 0.000 0.453 234 L N -0.124 121.099 121.223 -0.000 0.000 2.141 234 L HA -0.131 4.200 4.340 -0.016 0.000 0.209 234 L C 2.627 179.499 176.870 0.003 0.000 1.094 234 L CA 1.736 56.578 54.840 0.003 0.000 0.763 234 L CB -0.557 41.506 42.059 0.006 0.000 0.908 234 L HN 0.392 nan 8.230 nan 0.000 0.437 235 T N -3.737 110.817 114.554 0.000 0.000 3.031 235 T HA 0.382 4.722 4.350 -0.016 0.000 0.254 235 T C 1.083 175.782 174.700 -0.001 0.000 1.060 235 T CA 0.349 62.449 62.100 -0.000 0.000 1.135 235 T CB 0.165 69.031 68.868 -0.004 0.000 0.896 235 T HN 0.452 nan 8.240 nan 0.000 0.472 236 G N 0.254 109.051 108.800 -0.004 0.000 2.757 236 G HA2 0.285 4.236 3.960 -0.016 0.000 0.638 236 G HA3 0.285 4.236 3.960 -0.016 0.000 0.638 236 G C 0.107 175.002 174.900 -0.008 0.000 1.344 236 G CA -0.494 44.603 45.100 -0.005 0.000 0.855 236 G HN 0.879 nan 8.290 nan 0.000 0.537 240 A N 0.331 123.131 122.820 -0.033 0.000 2.249 240 A HA 0.646 4.957 4.320 -0.016 0.000 0.314 240 A C 1.101 178.658 177.584 -0.045 0.000 1.290 240 A CA 0.739 52.755 52.037 -0.035 0.000 0.893 240 A CB 0.884 19.856 19.000 -0.047 0.000 1.165 240 A HN 0.657 nan 8.150 nan 0.000 0.530 241 T N 1.549 116.089 114.554 -0.024 0.000 2.759 241 T HA 0.108 4.448 4.350 -0.016 0.000 0.269 241 T C 0.924 175.595 174.700 -0.048 0.000 1.042 241 T CA 2.090 64.179 62.100 -0.019 0.000 1.140 241 T CB -0.087 68.786 68.868 0.009 0.000 0.864 241 T HN 1.165 nan 8.240 nan 0.000 0.455 242 A N 0.067 122.831 122.820 -0.093 0.000 2.515 242 A HA 0.672 4.982 4.320 -0.016 0.000 0.298 242 A C -1.409 175.911 177.584 -0.440 0.000 1.059 242 A CA -0.606 51.268 52.037 -0.272 0.000 0.698 242 A CB 1.831 20.666 19.000 -0.274 0.000 1.289 242 A HN 0.071 nan 8.150 nan 0.000 0.404 243 V N 1.884 121.418 119.914 -0.632 0.000 2.443 243 V HA 0.474 4.584 4.120 -0.016 0.000 0.293 243 V C -1.462 174.164 176.094 -0.780 0.000 1.021 243 V CA -0.207 61.774 62.300 -0.532 0.000 0.848 243 V CB 0.959 32.603 31.823 -0.298 0.000 0.998 243 V HN 0.668 nan 8.190 nan 0.000 0.424 244 F N 2.861 122.713 119.950 -0.164 0.000 2.334 244 F HA 0.442 4.960 4.527 -0.015 0.000 0.367 244 F C 0.311 175.748 175.800 -0.605 0.000 1.115 244 F CA -0.870 56.888 58.000 -0.403 0.000 1.116 244 F CB 1.005 39.799 39.000 -0.343 0.000 1.230 244 F HN 0.438 nan 8.300 nan 0.000 0.484 245 D N 3.655 123.793 120.400 -0.436 0.000 2.467 245 D HA 0.184 4.815 4.640 -0.016 0.000 0.220 245 D C -0.186 175.905 176.300 -0.347 0.000 1.103 245 D CA -0.453 53.370 54.000 -0.295 0.000 0.886 245 D CB 0.122 40.818 40.800 -0.174 0.000 1.025 245 D HN 0.275 nan 8.370 nan 0.000 0.514 246 F N 2.742 122.731 119.950 0.064 0.000 2.696 246 F HA 0.129 4.647 4.527 -0.015 0.000 0.296 246 F C 1.469 177.274 175.800 0.008 0.000 1.181 246 F CA -0.228 57.795 58.000 0.038 0.000 1.411 246 F CB 0.138 39.163 39.000 0.042 0.000 1.014 246 F HN 0.252 nan 8.300 nan 0.000 0.512 247 V N -0.970 119.001 119.914 0.096 0.000 3.058 247 V HA 0.327 4.437 4.120 -0.016 0.000 0.233 247 V C 1.830 177.991 176.094 0.112 0.000 1.255 247 V CA 0.623 62.978 62.300 0.092 0.000 1.267 247 V CB -0.209 31.659 31.823 0.075 0.000 1.049 247 V HN 0.307 nan 8.190 nan 0.000 0.486 248 G N 1.293 110.118 108.800 0.042 0.000 2.198 248 G HA2 -0.140 3.811 3.960 -0.016 0.000 0.260 248 G HA3 -0.140 3.811 3.960 -0.016 0.000 0.260 248 G C 0.233 175.180 174.900 0.078 0.000 1.025 248 G CA 0.568 45.687 45.100 0.031 0.000 0.769 248 G HN 1.062 nan 8.290 nan 0.000 0.507 249 A N -1.249 121.572 122.820 0.001 0.000 2.271 249 A HA 0.759 5.070 4.320 -0.016 0.000 0.288 249 A C 1.303 178.795 177.584 -0.154 0.000 1.094 249 A CA 0.866 52.772 52.037 -0.218 0.000 0.828 249 A CB 0.677 19.373 19.000 -0.508 0.000 1.091 249 A HN 0.437 nan 8.150 nan 0.000 0.493 250 Q N 0.798 120.498 119.800 -0.168 0.000 2.084 250 Q HA -0.159 4.171 4.340 -0.016 0.000 0.202 250 Q C 2.240 178.161 176.000 -0.133 0.000 0.978 250 Q CA 2.864 58.577 55.803 -0.151 0.000 0.844 250 Q CB -0.515 28.134 28.738 -0.148 0.000 0.898 250 Q HN 0.968 nan 8.270 nan 0.000 0.426 251 S N -1.106 114.516 115.700 -0.129 0.000 2.356 251 S HA -0.200 4.261 4.470 -0.016 0.000 0.223 251 S C 2.095 176.641 174.600 -0.090 0.000 1.032 251 S CA 1.890 60.029 58.200 -0.101 0.000 1.005 251 S CB -1.412 61.733 63.200 -0.092 0.000 0.867 251 S HN 0.614 nan 8.310 nan 0.000 0.449 252 T N 1.484 115.982 114.554 -0.093 0.000 2.708 252 T HA 0.012 4.352 4.350 -0.016 0.000 0.266 252 T C 1.897 176.544 174.700 -0.088 0.000 1.037 252 T CA 1.314 63.368 62.100 -0.077 0.000 1.146 252 T CB -1.027 67.803 68.868 -0.063 0.000 0.865 252 T HN 0.429 nan 8.240 nan 0.000 0.435 253 I N 2.223 122.733 120.570 -0.099 0.000 2.118 253 I HA -0.213 3.948 4.170 -0.016 0.000 0.241 253 I C 2.595 178.649 176.117 -0.105 0.000 1.070 253 I CA 1.853 63.087 61.300 -0.109 0.000 1.327 253 I CB -0.638 37.293 38.000 -0.115 0.000 1.034 253 I HN 0.166 nan 8.210 nan 0.000 0.405 254 D N 0.604 120.942 120.400 -0.103 0.000 2.133 254 D HA -0.185 4.446 4.640 -0.016 0.000 0.192 254 D C 2.223 178.478 176.300 -0.076 0.000 1.001 254 D CA 1.964 55.912 54.000 -0.088 0.000 0.844 254 D CB -0.582 40.169 40.800 -0.082 0.000 0.944 254 D HN 0.324 nan 8.370 nan 0.000 0.447 255 T N 0.685 115.195 114.554 -0.073 0.000 2.684 255 T HA -0.154 4.187 4.350 -0.016 0.000 0.267 255 T C 2.023 176.678 174.700 -0.075 0.000 1.036 255 T CA 1.740 63.801 62.100 -0.064 0.000 1.148 255 T CB -0.435 68.399 68.868 -0.056 0.000 0.863 255 T HN 0.244 nan 8.240 nan 0.000 0.436 256 A N 1.627 124.392 122.820 -0.092 0.000 1.892 256 A HA -0.242 4.069 4.320 -0.016 0.000 0.218 256 A C 2.292 179.807 177.584 -0.114 0.000 1.188 256 A CA 1.829 53.796 52.037 -0.116 0.000 0.631 256 A CB -0.695 18.219 19.000 -0.143 0.000 0.822 256 A HN 0.607 nan 8.150 nan 0.000 0.447 257 Q N -0.995 118.744 119.800 -0.102 0.000 2.172 257 Q HA -0.164 4.167 4.340 -0.016 0.000 0.200 257 Q C 2.159 178.113 176.000 -0.076 0.000 0.964 257 Q CA 1.316 57.064 55.803 -0.092 0.000 0.855 257 Q CB -0.181 28.509 28.738 -0.080 0.000 0.918 257 Q HN 0.790 nan 8.270 nan 0.000 0.444 258 Q N 0.216 119.976 119.800 -0.067 0.000 2.291 258 Q HA -0.096 4.234 4.340 -0.016 0.000 0.205 258 Q C 1.990 177.956 176.000 -0.056 0.000 0.970 258 Q CA 1.493 57.263 55.803 -0.055 0.000 0.876 258 Q CB 0.204 28.913 28.738 -0.048 0.000 0.935 258 Q HN 0.364 nan 8.270 nan 0.000 0.455 259 V N -4.120 115.755 119.914 -0.065 0.000 3.604 259 V HA 0.243 4.354 4.120 -0.016 0.000 0.277 259 V C 0.680 176.733 176.094 -0.068 0.000 1.399 259 V CA -0.449 61.815 62.300 -0.060 0.000 1.034 259 V CB 0.504 32.295 31.823 -0.053 0.000 0.824 259 V HN 0.029 nan 8.190 nan 0.000 0.439 260 V N 2.521 122.384 119.914 -0.085 0.000 2.740 260 V HA 0.667 4.777 4.120 -0.016 0.000 0.303 260 V C 1.017 177.068 176.094 -0.070 0.000 1.054 260 V CA 0.346 62.590 62.300 -0.093 0.000 1.106 260 V CB 0.785 32.535 31.823 -0.120 0.000 0.957 260 V HN 0.813 nan 8.190 nan 0.000 0.486 261 A N 5.834 128.620 122.820 -0.057 0.000 2.313 261 A HA 0.565 4.875 4.320 -0.016 0.000 0.261 261 A C 0.106 177.670 177.584 -0.033 0.000 1.090 261 A CA -0.361 51.653 52.037 -0.038 0.000 0.807 261 A CB 0.559 19.544 19.000 -0.024 0.000 1.055 261 A HN 1.020 nan 8.150 nan 0.000 0.492 262 V N 1.633 121.533 119.914 -0.023 0.000 2.763 262 V HA 0.056 4.166 4.120 -0.016 0.000 0.306 262 V C 1.000 177.104 176.094 0.018 0.000 1.059 262 V CA 1.713 64.013 62.300 -0.001 0.000 1.138 262 V CB 0.433 32.265 31.823 0.015 0.000 0.940 262 V HN 1.149 nan 8.190 nan 0.000 0.489 263 D N 2.587 123.008 120.400 0.035 0.000 2.811 263 D HA -0.148 4.483 4.640 -0.016 0.000 0.231 263 D C 0.628 176.940 176.300 0.019 0.000 1.157 263 D CA 1.272 55.292 54.000 0.033 0.000 0.716 263 D CB -0.889 39.933 40.800 0.036 0.000 1.077 263 D HN 0.835 nan 8.370 nan 0.000 0.428 264 G N -1.307 107.497 108.800 0.007 0.000 2.773 264 G HA2 0.527 4.477 3.960 -0.016 0.000 0.186 264 G HA3 0.527 4.477 3.960 -0.016 0.000 0.186 264 G C -0.520 174.410 174.900 0.049 0.000 1.411 264 G CA 0.065 45.169 45.100 0.006 0.000 1.054 264 G HN 0.450 nan 8.290 nan 0.000 0.579 265 H N -2.059 116.930 119.070 -0.134 0.000 3.085 265 H HA 0.539 5.085 4.556 -0.017 0.000 0.356 265 H C -1.426 173.755 175.328 -0.244 0.000 1.178 265 H CA -0.714 55.237 56.048 -0.160 0.000 1.214 265 H CB 1.365 31.040 29.762 -0.146 0.000 1.881 265 H HN 0.326 nan 8.280 nan 0.000 0.538 266 I N 3.139 123.170 120.570 -0.898 0.000 2.406 266 I HA 0.307 4.468 4.170 -0.016 0.000 0.290 266 I C -0.300 175.257 176.117 -0.933 0.000 0.999 266 I CA -0.656 60.193 61.300 -0.753 0.000 1.124 266 I CB 1.962 39.719 38.000 -0.405 0.000 1.289 266 I HN 0.437 nan 8.210 nan 0.000 0.441 267 S N 5.099 120.469 115.700 -0.550 0.000 2.448 267 S HA 0.430 4.890 4.470 -0.016 0.000 0.320 267 S C -0.408 174.095 174.600 -0.162 0.000 1.071 267 S CA -0.500 57.598 58.200 -0.169 0.000 1.113 267 S CB 0.839 64.151 63.200 0.187 0.000 0.972 267 S HN 0.321 nan 8.310 nan 0.000 0.465 268 V N 7.110 126.960 119.914 -0.107 0.000 2.322 268 V HA 0.188 4.299 4.120 -0.016 0.000 0.258 268 V C 0.860 176.928 176.094 -0.043 0.000 1.074 268 V CA -0.088 62.156 62.300 -0.094 0.000 0.909 268 V CB 0.839 32.622 31.823 -0.067 0.000 1.090 268 V HN 0.820 nan 8.190 nan 0.000 0.486 269 V N 3.837 123.701 119.914 -0.083 0.000 2.581 269 V HA 0.227 4.338 4.120 -0.016 0.000 0.240 269 V C 1.656 177.763 176.094 0.022 0.000 1.054 269 V CA 1.101 63.401 62.300 0.000 0.000 1.076 269 V CB -0.323 31.505 31.823 0.009 0.000 0.748 269 V HN 0.817 nan 8.190 nan 0.000 0.474 270 G N 0.277 109.082 108.800 0.008 0.000 2.544 270 G HA2 0.447 4.397 3.960 -0.016 0.000 0.242 270 G HA3 0.447 4.397 3.960 -0.016 0.000 0.242 270 G C -0.553 174.306 174.900 -0.068 0.000 1.247 270 G CA -0.216 44.881 45.100 -0.005 0.000 0.840 270 G HN 0.307 nan 8.290 nan 0.000 0.578 271 I N 1.365 121.821 120.570 -0.190 0.000 2.405 271 I HA 0.189 4.349 4.170 -0.016 0.000 0.280 271 I C -0.789 175.125 176.117 -0.339 0.000 1.027 271 I CA -0.551 60.564 61.300 -0.308 0.000 1.161 271 I CB 1.126 38.738 38.000 -0.646 0.000 1.300 271 I HN 0.422 nan 8.210 nan 0.000 0.463 272 H N 4.588 123.602 119.070 -0.094 0.000 2.551 272 H HA 0.470 5.017 4.556 -0.016 0.000 0.321 272 H C 0.288 175.655 175.328 0.065 0.000 1.028 272 H CA -0.421 55.634 56.048 0.013 0.000 1.215 272 H CB 1.620 31.390 29.762 0.013 0.000 1.414 272 H HN 0.711 nan 8.280 nan 0.000 0.480 273 A N 3.115 126.092 122.820 0.262 0.000 2.524 273 A HA 0.349 4.659 4.320 -0.016 0.000 0.271 273 A C 1.586 179.284 177.584 0.190 0.000 1.097 273 A CA 1.006 53.203 52.037 0.266 0.000 0.791 273 A CB -1.154 18.040 19.000 0.323 0.000 1.028 273 A HN 1.186 nan 8.150 nan 0.000 0.518 274 G N 1.138 110.033 108.800 0.158 0.000 2.175 274 G HA2 0.130 4.080 3.960 -0.016 0.000 0.244 274 G HA3 0.130 4.080 3.960 -0.016 0.000 0.244 274 G C 0.580 175.589 174.900 0.181 0.000 0.982 274 G CA 0.381 45.572 45.100 0.152 0.000 0.641 274 G HN 2.193 nan 8.290 nan 0.000 0.527 275 A N 1.475 124.379 122.820 0.139 0.000 2.388 275 A HA 0.682 4.992 4.320 -0.016 0.000 0.257 275 A C 0.404 178.053 177.584 0.108 0.000 1.095 275 A CA 0.626 52.703 52.037 0.066 0.000 0.791 275 A CB 0.166 19.186 19.000 0.034 0.000 1.029 275 A HN 1.604 nan 8.150 nan 0.000 0.489 276 H N -0.603 118.467 119.070 -0.001 0.000 3.046 276 H HA 0.695 5.241 4.556 -0.017 0.000 0.361 276 H C -0.554 174.758 175.328 -0.027 0.000 1.235 276 H CA -0.308 55.733 56.048 -0.011 0.000 1.146 276 H CB 1.056 30.816 29.762 -0.004 0.000 1.859 276 H HN 0.832 nan 8.280 nan 0.000 0.548 277 A N 1.887 124.744 122.820 0.061 0.000 2.386 277 A HA 0.329 4.639 4.320 -0.016 0.000 0.248 277 A C -0.018 177.651 177.584 0.142 0.000 1.082 277 A CA -0.514 51.530 52.037 0.012 0.000 0.789 277 A CB 0.235 19.219 19.000 -0.027 0.000 1.025 277 A HN 0.648 nan 8.150 nan 0.000 0.490 278 K N 1.461 121.900 120.400 0.065 0.000 2.414 278 K HA 0.458 4.768 4.320 -0.016 0.000 0.251 278 K C -1.402 175.210 176.600 0.020 0.000 1.037 278 K CA -0.181 56.161 56.287 0.092 0.000 0.980 278 K CB 1.227 33.767 32.500 0.067 0.000 1.280 278 K HN 0.421 nan 8.250 nan 0.000 0.451 279 V N 2.270 122.186 119.914 0.003 0.000 2.328 279 V HA 0.741 4.852 4.120 -0.016 0.000 0.278 279 V C 0.426 176.477 176.094 -0.072 0.000 1.021 279 V CA -0.704 61.565 62.300 -0.052 0.000 0.838 279 V CB 1.101 32.883 31.823 -0.068 0.000 0.999 279 V HN 0.872 nan 8.190 nan 0.000 0.447 280 G N 2.939 111.676 108.800 -0.104 0.000 2.466 280 G HA2 0.521 4.471 3.960 -0.016 0.000 0.291 280 G HA3 0.521 4.471 3.960 -0.016 0.000 0.291 280 G C -1.292 173.543 174.900 -0.109 0.000 1.460 280 G CA -0.832 44.211 45.100 -0.096 0.000 0.791 280 G HN 0.297 nan 8.290 nan 0.000 0.505 281 F N 0.431 120.359 119.950 -0.038 0.000 2.572 281 F HA 0.381 4.902 4.527 -0.011 0.000 0.370 281 F C 1.250 176.998 175.800 -0.085 0.000 1.103 281 F CA 1.083 58.984 58.000 -0.166 0.000 1.286 281 F CB 0.222 39.023 39.000 -0.332 0.000 1.105 281 F HN 0.459 nan 8.300 nan 0.000 0.583 282 F N 0.232 120.329 119.950 0.245 0.000 2.794 282 F HA -0.333 4.184 4.527 -0.017 0.000 0.335 282 F C 0.848 176.667 175.800 0.032 0.000 0.653 282 F CA 0.567 58.629 58.000 0.103 0.000 1.266 282 F CB -2.100 36.963 39.000 0.106 0.000 1.666 282 F HN 0.488 nan 8.300 nan 0.000 0.314 283 M N -0.853 118.830 119.600 0.139 0.000 2.300 283 M HA 0.471 4.941 4.480 -0.016 0.000 0.313 283 M C -0.083 176.215 176.300 -0.004 0.000 0.988 283 M CA 0.436 55.774 55.300 0.064 0.000 1.012 283 M CB 1.663 34.298 32.600 0.059 0.000 1.586 283 M HN 0.158 nan 8.290 nan 0.000 0.562 284 I N -0.135 120.414 120.570 -0.034 0.000 2.785 284 I HA 0.433 4.594 4.170 -0.016 0.000 0.293 284 I C -2.620 173.432 176.117 -0.109 0.000 1.446 284 I CA -1.768 59.486 61.300 -0.077 0.000 1.028 284 I CB 2.189 40.134 38.000 -0.092 0.000 1.349 284 I HN -0.156 nan 8.210 nan 0.000 0.438 285 P HA 0.138 nan 4.420 nan 0.000 0.270 285 P C -1.007 176.247 177.300 -0.077 0.000 1.227 285 P CA 0.068 63.067 63.100 -0.168 0.000 0.788 285 P CB 0.202 31.833 31.700 -0.116 0.000 0.926 286 F N 0.276 120.198 119.950 -0.047 0.000 2.518 286 F HA 0.308 4.832 4.527 -0.005 0.000 0.359 286 F C 1.987 177.751 175.800 -0.059 0.000 1.118 286 F CA 0.758 58.722 58.000 -0.060 0.000 1.287 286 F CB -0.999 38.003 39.000 0.004 0.000 1.132 286 F HN 0.651 nan 8.300 nan 0.000 0.587 287 G N 0.999 109.876 108.800 0.129 0.000 2.245 287 G HA2 -0.193 3.757 3.960 -0.016 0.000 0.264 287 G HA3 -0.193 3.757 3.960 -0.016 0.000 0.264 287 G C 0.335 175.249 174.900 0.022 0.000 0.985 287 G CA -0.011 45.123 45.100 0.057 0.000 0.625 287 G HN 1.120 nan 8.290 nan 0.000 0.536 288 A N 0.866 123.687 122.820 0.002 0.000 2.444 288 A HA 0.647 4.958 4.320 -0.016 0.000 0.273 288 A C 0.889 178.453 177.584 -0.034 0.000 1.136 288 A CA 1.037 53.060 52.037 -0.023 0.000 0.799 288 A CB 0.120 19.085 19.000 -0.057 0.000 1.081 288 A HN 1.888 nan 8.150 nan 0.000 0.509 289 S N 1.708 117.417 115.700 0.015 0.000 2.646 289 S HA 0.737 5.198 4.470 -0.016 0.000 0.276 289 S C -0.309 174.250 174.600 -0.068 0.000 1.222 289 S CA -0.608 57.616 58.200 0.040 0.000 1.014 289 S CB 1.451 64.744 63.200 0.155 0.000 0.991 289 S HN 0.846 nan 8.310 nan 0.000 0.533 290 V N 1.410 121.277 119.914 -0.078 0.000 2.808 290 V HA 0.796 4.907 4.120 -0.016 0.000 0.308 290 V C -0.834 175.224 176.094 -0.060 0.000 1.099 290 V CA -0.681 61.508 62.300 -0.185 0.000 0.920 290 V CB 1.638 33.374 31.823 -0.145 0.000 1.014 290 V HN 0.890 nan 8.190 nan 0.000 0.425 291 V N 3.580 123.462 119.914 -0.054 0.000 2.969 291 V HA 0.633 4.743 4.120 -0.016 0.000 0.304 291 V C -0.118 176.010 176.094 0.057 0.000 1.192 291 V CA -0.128 62.207 62.300 0.059 0.000 0.962 291 V CB 2.992 34.917 31.823 0.170 0.000 1.045 291 V HN 1.056 nan 8.190 nan 0.000 0.428 292 T N 4.671 119.273 114.554 0.080 0.000 2.875 292 T HA 0.560 4.901 4.350 -0.016 0.000 0.307 292 T C -2.085 172.739 174.700 0.207 0.000 1.013 292 T CA -1.251 60.913 62.100 0.106 0.000 0.970 292 T CB 0.669 69.585 68.868 0.079 0.000 0.986 292 T HN 0.611 nan 8.240 nan 0.000 0.536 293 P HA 0.266 nan 4.420 nan 0.000 0.276 293 P C -1.355 176.213 177.300 0.447 0.000 1.244 293 P CA -0.620 62.742 63.100 0.437 0.000 0.801 293 P CB 0.651 32.613 31.700 0.437 0.000 1.006 294 Y N 2.414 122.922 120.300 0.347 0.000 2.341 294 Y HA 0.381 4.921 4.550 -0.016 0.000 0.338 294 Y C 0.626 176.596 175.900 0.117 0.000 0.965 294 Y CA -0.519 57.683 58.100 0.170 0.000 1.108 294 Y CB 0.422 38.967 38.460 0.142 0.000 1.180 294 Y HN 0.537 nan 8.280 nan 0.000 0.458 295 W N 3.385 124.422 121.300 -0.438 0.000 1.933 295 W HA -0.208 4.442 4.660 -0.017 0.000 0.279 295 W C 0.360 176.650 176.519 -0.383 0.000 1.131 295 W CA 2.362 59.381 57.345 -0.544 0.000 1.071 295 W CB -1.353 27.483 29.460 -1.040 0.000 0.881 295 W HN 1.087 nan 8.180 nan 0.000 0.547 296 G N -2.100 106.577 108.800 -0.205 0.000 2.554 296 G HA2 0.557 4.507 3.960 -0.016 0.000 0.306 296 G HA3 0.557 4.507 3.960 -0.016 0.000 0.306 296 G C -0.665 174.100 174.900 -0.225 0.000 1.320 296 G CA 0.474 45.416 45.100 -0.264 0.000 0.800 296 G HN 0.901 nan 8.290 nan 0.000 0.481 297 T N -2.445 112.108 114.554 -0.001 0.000 2.949 297 T HA 0.528 4.868 4.350 -0.016 0.000 0.287 297 T C 1.171 175.922 174.700 0.084 0.000 1.034 297 T CA -0.535 61.621 62.100 0.093 0.000 1.018 297 T CB 2.386 71.290 68.868 0.059 0.000 1.135 297 T HN 0.493 nan 8.240 nan 0.000 0.532 298 R N 0.461 120.829 120.500 -0.221 0.000 2.070 298 R HA -0.069 4.261 4.340 -0.016 0.000 0.232 298 R C 2.879 179.074 176.300 -0.176 0.000 1.138 298 R CA 1.902 57.726 56.100 -0.459 0.000 0.936 298 R CB -0.776 29.198 30.300 -0.544 0.000 0.839 298 R HN 0.854 nan 8.270 nan 0.000 0.429 299 S N 0.877 116.518 115.700 -0.099 0.000 2.419 299 S HA -0.186 4.274 4.470 -0.016 0.000 0.235 299 S C 1.749 176.335 174.600 -0.023 0.000 1.019 299 S CA 1.272 59.446 58.200 -0.044 0.000 0.982 299 S CB -0.243 62.953 63.200 -0.007 0.000 0.789 299 S HN 0.353 nan 8.310 nan 0.000 0.490 300 E N 0.618 120.831 120.200 0.021 0.000 2.047 300 E HA -0.052 4.288 4.350 -0.016 0.000 0.191 300 E C 2.018 178.532 176.600 -0.143 0.000 0.987 300 E CA 1.012 57.432 56.400 0.034 0.000 0.799 300 E CB -0.233 29.607 29.700 0.232 0.000 0.752 300 E HN 0.389 nan 8.360 nan 0.000 0.449 301 L N 0.879 122.079 121.223 -0.039 0.000 2.017 301 L HA -0.194 4.136 4.340 -0.016 0.000 0.208 301 L C 2.061 178.874 176.870 -0.095 0.000 1.073 301 L CA 1.770 56.584 54.840 -0.043 0.000 0.745 301 L CB -0.551 41.559 42.059 0.087 0.000 0.894 301 L HN 0.204 nan 8.230 nan 0.000 0.432 302 M N -0.866 118.688 119.600 -0.077 0.000 2.089 302 M HA -0.311 4.159 4.480 -0.016 0.000 0.257 302 M C 2.164 178.396 176.300 -0.114 0.000 1.071 302 M CA 2.288 57.544 55.300 -0.074 0.000 1.096 302 M CB -0.815 31.750 32.600 -0.059 0.000 1.330 302 M HN 0.354 nan 8.290 nan 0.000 0.403 303 E N -0.098 119.996 120.200 -0.177 0.000 2.072 303 E HA -0.140 4.200 4.350 -0.016 0.000 0.191 303 E C 2.069 178.454 176.600 -0.358 0.000 0.985 303 E CA 1.267 57.524 56.400 -0.239 0.000 0.801 303 E CB -0.065 29.482 29.700 -0.256 0.000 0.750 303 E HN 0.284 nan 8.360 nan 0.000 0.452 304 V N 0.794 120.396 119.914 -0.520 0.000 2.332 304 V HA -0.262 3.849 4.120 -0.016 0.000 0.248 304 V C 2.311 178.305 176.094 -0.166 0.000 1.055 304 V CA 1.429 63.503 62.300 -0.377 0.000 1.038 304 V CB -0.453 31.191 31.823 -0.298 0.000 0.651 304 V HN 0.158 nan 8.190 nan 0.000 0.450 305 V N 0.399 120.239 119.914 -0.124 0.000 2.332 305 V HA -0.283 3.827 4.120 -0.016 0.000 0.248 305 V C 2.706 178.768 176.094 -0.053 0.000 1.055 305 V CA 2.026 64.287 62.300 -0.064 0.000 1.038 305 V CB -1.201 30.598 31.823 -0.041 0.000 0.651 305 V HN 0.578 nan 8.190 nan 0.000 0.450 306 A N -0.541 122.241 122.820 -0.064 0.000 1.972 306 A HA -0.136 4.174 4.320 -0.016 0.000 0.219 306 A C 2.218 179.785 177.584 -0.028 0.000 1.169 306 A CA 1.615 53.628 52.037 -0.040 0.000 0.635 306 A CB -0.453 18.524 19.000 -0.038 0.000 0.810 306 A HN 0.522 nan 8.150 nan 0.000 0.446 307 L N -1.187 120.012 121.223 -0.038 0.000 2.109 307 L HA -0.130 4.200 4.340 -0.016 0.000 0.207 307 L C 3.077 179.939 176.870 -0.013 0.000 1.086 307 L CA 0.889 55.721 54.840 -0.013 0.000 0.760 307 L CB -0.470 41.587 42.059 -0.004 0.000 0.910 307 L HN 0.448 nan 8.230 nan 0.000 0.437 308 A N 0.063 122.869 122.820 -0.024 0.000 1.873 308 A HA -0.174 4.136 4.320 -0.016 0.000 0.215 308 A C 2.348 179.924 177.584 -0.014 0.000 1.186 308 A CA 1.176 53.202 52.037 -0.018 0.000 0.616 308 A CB -0.435 18.552 19.000 -0.022 0.000 0.823 308 A HN 0.269 nan 8.150 nan 0.000 0.442 309 R N -0.521 119.971 120.500 -0.014 0.000 2.127 309 R HA -0.098 4.232 4.340 -0.016 0.000 0.238 309 R C 2.130 178.426 176.300 -0.007 0.000 1.134 309 R CA 1.134 57.228 56.100 -0.010 0.000 0.975 309 R CB -0.399 29.894 30.300 -0.010 0.000 0.865 309 R HN 0.509 nan 8.270 nan 0.000 0.447 310 A N 0.032 122.849 122.820 -0.005 0.000 2.206 310 A HA 0.156 4.466 4.320 -0.016 0.000 0.211 310 A C 1.428 179.012 177.584 -0.000 0.000 1.158 310 A CA 0.850 52.887 52.037 -0.001 0.000 0.761 310 A CB -0.088 18.914 19.000 0.003 0.000 0.801 310 A HN 0.449 nan 8.150 nan 0.000 0.473 311 G N -0.785 108.013 108.800 -0.003 0.000 2.147 311 G HA2 -0.268 3.682 3.960 -0.016 0.000 0.244 311 G HA3 -0.268 3.682 3.960 -0.016 0.000 0.244 311 G C 0.864 175.765 174.900 0.002 0.000 1.005 311 G CA 0.497 45.596 45.100 -0.002 0.000 0.713 311 G HN 0.458 nan 8.290 nan 0.000 0.515 312 R N -0.842 119.661 120.500 0.005 0.000 2.280 312 R HA 0.288 4.618 4.340 -0.016 0.000 0.195 312 R C 0.890 177.197 176.300 0.011 0.000 0.935 312 R CA 0.256 56.364 56.100 0.012 0.000 1.033 312 R CB 0.323 30.634 30.300 0.019 0.000 0.964 312 R HN 0.463 nan 8.270 nan 0.000 0.489 313 L N 1.732 122.957 121.223 0.003 0.000 2.325 313 L HA 0.304 4.634 4.340 -0.016 0.000 0.281 313 L C -0.636 176.232 176.870 -0.002 0.000 1.004 313 L CA -0.722 54.116 54.840 -0.003 0.000 0.823 313 L CB 2.089 44.138 42.059 -0.016 0.000 1.236 313 L HN -0.221 nan 8.230 nan 0.000 0.415 314 D N 4.991 125.400 120.400 0.015 0.000 2.477 314 D HA 0.257 4.887 4.640 -0.016 0.000 0.239 314 D C -0.279 176.050 176.300 0.047 0.000 1.102 314 D CA -0.409 53.594 54.000 0.005 0.000 0.901 314 D CB 0.721 41.530 40.800 0.015 0.000 1.026 314 D HN 0.153 nan 8.370 nan 0.000 0.515 315 I N 3.787 124.373 120.570 0.027 0.000 2.396 315 I HA 0.123 4.283 4.170 -0.016 0.000 0.289 315 I C 0.744 176.923 176.117 0.103 0.000 1.056 315 I CA -0.314 61.077 61.300 0.151 0.000 1.365 315 I CB 0.387 38.435 38.000 0.081 0.000 1.407 315 I HN 0.252 nan 8.210 nan 0.000 0.509 316 H N 5.380 124.592 119.070 0.237 0.000 2.604 316 H HA 0.401 4.947 4.556 -0.016 0.000 0.306 316 H C 0.190 175.494 175.328 -0.039 0.000 1.075 316 H CA -0.073 55.970 56.048 -0.008 0.000 1.357 316 H CB 1.432 31.076 29.762 -0.196 0.000 1.426 316 H HN 0.643 nan 8.280 nan 0.000 0.470 317 T N 0.530 115.114 114.554 0.050 0.000 2.883 317 T HA 0.464 4.804 4.350 -0.016 0.000 0.296 317 T C -0.429 174.270 174.700 -0.001 0.000 1.117 317 T CA -1.154 60.965 62.100 0.030 0.000 1.006 317 T CB 3.152 72.031 68.868 0.018 0.000 1.191 317 T HN 0.583 nan 8.240 nan 0.000 0.508 318 E N -0.081 120.123 120.200 0.007 0.000 2.272 318 E HA 0.502 4.842 4.350 -0.016 0.000 0.269 318 E C -1.133 175.371 176.600 -0.160 0.000 0.877 318 E CA -0.668 55.669 56.400 -0.104 0.000 0.755 318 E CB 2.182 31.820 29.700 -0.105 0.000 1.192 318 E HN 0.691 nan 8.360 nan 0.000 0.422 319 T N 3.004 117.357 114.554 -0.336 0.000 2.909 319 T HA 0.523 4.863 4.350 -0.016 0.000 0.286 319 T C -1.073 173.292 174.700 -0.559 0.000 1.002 319 T CA -0.049 61.894 62.100 -0.262 0.000 1.074 319 T CB 0.204 68.972 68.868 -0.166 0.000 0.984 319 T HN 0.242 nan 8.240 nan 0.000 0.495 320 F N 0.739 120.652 119.950 -0.061 0.000 2.591 320 F HA 0.413 4.930 4.527 -0.016 0.000 0.309 320 F C 0.921 176.689 175.800 -0.053 0.000 1.098 320 F CA -1.159 56.805 58.000 -0.061 0.000 0.937 320 F CB 1.674 40.624 39.000 -0.084 0.000 1.250 320 F HN 0.564 nan 8.300 nan 0.000 0.447 321 T N -0.750 113.881 114.554 0.128 0.000 2.726 321 T HA 0.281 4.622 4.350 -0.016 0.000 0.294 321 T C 1.143 175.887 174.700 0.074 0.000 1.013 321 T CA -0.505 61.636 62.100 0.069 0.000 0.996 321 T CB 0.656 69.548 68.868 0.041 0.000 1.016 321 T HN 0.632 nan 8.240 nan 0.000 0.529 322 L N 0.152 121.399 121.223 0.039 0.000 2.131 322 L HA -0.062 4.268 4.340 -0.016 0.000 0.210 322 L C 2.492 179.382 176.870 0.033 0.000 1.092 322 L CA 1.435 56.293 54.840 0.029 0.000 0.759 322 L CB -0.421 41.651 42.059 0.022 0.000 0.903 322 L HN 0.719 nan 8.230 nan 0.000 0.435 323 D N -0.199 120.224 120.400 0.039 0.000 2.183 323 D HA -0.145 4.486 4.640 -0.016 0.000 0.203 323 D C 1.715 178.042 176.300 0.045 0.000 0.969 323 D CA 0.925 54.948 54.000 0.038 0.000 0.842 323 D CB -0.009 40.811 40.800 0.034 0.000 0.957 323 D HN 0.460 nan 8.370 nan 0.000 0.484 324 E N 0.768 121.012 120.200 0.073 0.000 2.516 324 E HA 0.015 4.355 4.350 -0.016 0.000 0.199 324 E C 1.904 178.505 176.600 0.002 0.000 1.069 324 E CA 0.048 56.511 56.400 0.104 0.000 0.876 324 E CB -0.011 29.844 29.700 0.258 0.000 0.843 324 E HN 0.197 nan 8.360 nan 0.000 0.530 325 G N 3.067 111.852 108.800 -0.024 0.000 2.739 325 G HA2 -0.270 3.680 3.960 -0.016 0.000 0.216 325 G HA3 -0.270 3.680 3.960 -0.016 0.000 0.216 325 G C -0.821 174.026 174.900 -0.088 0.000 1.298 325 G CA 0.745 45.786 45.100 -0.098 0.000 0.804 325 G HN 0.221 nan 8.290 nan 0.000 0.623 326 P HA -0.196 nan 4.420 nan 0.000 0.217 326 P C 2.153 179.461 177.300 0.012 0.000 1.158 326 P CA 2.471 65.613 63.100 0.071 0.000 0.887 326 P CB -0.319 31.411 31.700 0.049 0.000 0.792 327 A N -0.657 122.148 122.820 -0.025 0.000 2.019 327 A HA -0.084 4.226 4.320 -0.016 0.000 0.219 327 A C 2.268 179.773 177.584 -0.132 0.000 1.164 327 A CA 1.995 54.014 52.037 -0.031 0.000 0.644 327 A CB -1.371 17.645 19.000 0.026 0.000 0.805 327 A HN 0.237 nan 8.150 nan 0.000 0.449 328 A N -1.947 120.654 122.820 -0.365 0.000 1.970 328 A HA 0.081 4.391 4.320 -0.016 0.000 0.216 328 A C 1.995 179.260 177.584 -0.532 0.000 1.170 328 A CA 0.969 52.530 52.037 -0.794 0.000 0.645 328 A CB -0.615 17.395 19.000 -1.650 0.000 0.816 328 A HN 0.586 nan 8.150 nan 0.000 0.447 329 Y N -0.117 120.008 120.300 -0.292 0.000 2.242 329 Y HA -0.164 4.376 4.550 -0.016 0.000 0.291 329 Y C 2.767 178.568 175.900 -0.163 0.000 1.137 329 Y CA 1.457 59.427 58.100 -0.217 0.000 1.181 329 Y CB -0.066 38.283 38.460 -0.184 0.000 0.989 329 Y HN 0.205 nan 8.280 nan 0.000 0.527 330 R N -0.143 120.371 120.500 0.024 0.000 2.081 330 R HA -0.151 4.179 4.340 -0.016 0.000 0.235 330 R C 2.286 178.581 176.300 -0.008 0.000 1.131 330 R CA 1.130 57.233 56.100 0.004 0.000 0.960 330 R CB -0.215 30.088 30.300 0.004 0.000 0.856 330 R HN 0.256 nan 8.270 nan 0.000 0.436 331 R N 0.592 121.071 120.500 -0.034 0.000 2.105 331 R HA -0.142 4.188 4.340 -0.016 0.000 0.239 331 R C 2.247 178.542 176.300 -0.009 0.000 1.135 331 R CA 0.946 57.040 56.100 -0.011 0.000 0.967 331 R CB -0.596 29.708 30.300 0.005 0.000 0.861 331 R HN 0.170 nan 8.270 nan 0.000 0.442 332 L N 1.172 122.368 121.223 -0.044 0.000 2.056 332 L HA -0.093 4.237 4.340 -0.016 0.000 0.207 332 L C 2.532 179.423 176.870 0.035 0.000 1.078 332 L CA 1.664 56.498 54.840 -0.010 0.000 0.749 332 L CB -0.515 41.518 42.059 -0.044 0.000 0.901 332 L HN -0.009 nan 8.230 nan 0.000 0.433 333 R N -0.164 120.339 120.500 0.004 0.000 2.091 333 R HA -0.219 4.111 4.340 -0.016 0.000 0.238 333 R C 2.199 178.538 176.300 0.065 0.000 1.136 333 R CA 1.810 57.919 56.100 0.015 0.000 0.959 333 R CB -0.300 29.989 30.300 -0.019 0.000 0.856 333 R HN 0.725 nan 8.270 nan 0.000 0.437 334 E N -0.689 119.537 120.200 0.044 0.000 2.347 334 E HA -0.063 4.278 4.350 -0.016 0.000 0.196 334 E C 0.701 177.333 176.600 0.055 0.000 1.008 334 E CA 0.955 57.383 56.400 0.046 0.000 0.852 334 E CB 0.101 29.820 29.700 0.032 0.000 0.783 334 E HN 0.473 nan 8.360 nan 0.000 0.505 335 G N 1.278 110.116 108.800 0.063 0.000 2.142 335 G HA2 -0.299 3.651 3.960 -0.016 0.000 0.225 335 G HA3 -0.299 3.651 3.960 -0.016 0.000 0.225 335 G C 0.663 175.587 174.900 0.040 0.000 1.015 335 G CA 0.586 45.722 45.100 0.060 0.000 0.716 335 G HN 0.545 nan 8.290 nan 0.000 0.508 336 S N -0.988 114.735 115.700 0.039 0.000 2.557 336 S HA 0.531 4.991 4.470 -0.016 0.000 0.223 336 S C 0.725 175.352 174.600 0.045 0.000 0.969 336 S CA -0.261 57.961 58.200 0.037 0.000 0.927 336 S CB 0.183 63.407 63.200 0.040 0.000 0.806 336 S HN 0.512 nan 8.310 nan 0.000 0.489 337 I N 2.267 122.864 120.570 0.045 0.000 2.321 337 I HA 0.368 4.529 4.170 -0.016 0.000 0.291 337 I C 0.648 176.770 176.117 0.009 0.000 0.998 337 I CA -0.607 60.725 61.300 0.054 0.000 1.227 337 I CB 1.243 39.286 38.000 0.071 0.000 1.368 337 I HN 0.075 nan 8.210 nan 0.000 0.466 338 R N 5.822 126.316 120.500 -0.011 0.000 3.266 338 R HA 0.432 4.763 4.340 -0.016 0.000 0.224 338 R C 0.353 176.577 176.300 -0.127 0.000 1.525 338 R CA 0.427 56.486 56.100 -0.068 0.000 1.364 338 R CB -0.208 30.057 30.300 -0.059 0.000 1.276 338 R HN 1.039 nan 8.270 nan 0.000 0.660 339 G N 1.799 110.498 108.800 -0.168 0.000 2.390 339 G HA2 -0.152 3.798 3.960 -0.016 0.000 0.202 339 G HA3 -0.152 3.798 3.960 -0.016 0.000 0.202 339 G C -1.241 173.626 174.900 -0.055 0.000 1.210 339 G CA -0.818 44.121 45.100 -0.269 0.000 1.271 339 G HN 0.350 nan 8.290 nan 0.000 0.543 340 R N 1.065 121.581 120.500 0.026 0.000 2.514 340 R HA 0.588 4.918 4.340 -0.016 0.000 0.301 340 R C 0.401 176.740 176.300 0.066 0.000 0.962 340 R CA 0.114 56.246 56.100 0.054 0.000 0.882 340 R CB 1.271 31.618 30.300 0.077 0.000 1.143 340 R HN 0.975 nan 8.270 nan 0.000 0.452 341 G N 1.490 110.320 108.800 0.050 0.000 2.355 341 G HA2 0.393 4.343 3.960 -0.016 0.000 0.276 341 G HA3 0.393 4.343 3.960 -0.016 0.000 0.276 341 G C -0.668 174.267 174.900 0.057 0.000 1.198 341 G CA -0.208 44.968 45.100 0.128 0.000 0.876 341 G HN 0.285 nan 8.290 nan 0.000 0.478 342 V N 3.330 123.350 119.914 0.177 0.000 2.525 342 V HA 0.270 4.380 4.120 -0.016 0.000 0.299 342 V C -0.078 176.099 176.094 0.139 0.000 1.034 342 V CA -0.748 61.601 62.300 0.082 0.000 0.863 342 V CB 1.840 33.690 31.823 0.045 0.000 0.999 342 V HN 0.548 nan 8.190 nan 0.000 0.423 343 V N 5.701 125.644 119.914 0.049 0.000 2.432 343 V HA 0.361 4.471 4.120 -0.016 0.000 0.275 343 V C -0.043 176.064 176.094 0.021 0.000 1.043 343 V CA -0.341 61.992 62.300 0.055 0.000 0.925 343 V CB 1.849 33.663 31.823 -0.015 0.000 0.985 343 V HN 0.632 nan 8.190 nan 0.000 0.466 344 V N 7.884 127.812 119.914 0.024 0.000 2.293 344 V HA 0.309 4.419 4.120 -0.016 0.000 0.275 344 V C -1.843 174.243 176.094 -0.013 0.000 1.021 344 V CA -1.563 60.734 62.300 -0.006 0.000 0.815 344 V CB 0.851 32.666 31.823 -0.013 0.000 1.025 344 V HN 0.766 nan 8.190 nan 0.000 0.448 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 345 P CB 0.000 31.653 31.700 -0.078 0.000 0.726