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 3hri_1_C DATA FIRST_RESID 47 DATA SEQUENCE MVETEPVQGC RDFPPETMRL RKYLFDVFHS TARKFGFEEY DSPVLESEEL DATA SEQUENCE YIRKAGEEIT EQMFNFITXX XHRVALRPEM TPSLARQLLA KGRSLLLPAK DATA SEQUENCE WYSIPQCWRY EAITRGRRRE HYQWNMDIIG VKSVSSEVEL VCAACTAMQS DATA SEQUENCE LGLSSKDVGV KINSRKILQT VVEXXXXXXD KFAPVCVIXX XXXXXPREEV DATA SEQUENCE VAQLAAIGLE SNVVDAITST LSLKTIDEIA QRIGEEHEAV RELRDFITQI DATA SEQUENCE EAYGFGDWVI FDASVVRGLA YYTGIVFEGF DRDGNFRALC GGGRYDNLLT DATA SEQUENCE TYGSPTAVPC VGFGFGDCVI VELLNEKKLL PELHHVVDDL VIPFDETMRP DATA SEQUENCE HALSILRRLR DAGRSADIVF DKKKVVQAFN YADRIGALRA VLVAPDEWAR DATA SEQUENCE GEVRVKMLRX XXXXXXXXXX XGIVLPVD 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.300 176.300 0.001 0.000 1.140 47 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 47 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 48 V N -0.118 119.796 119.914 0.000 0.000 3.133 48 V HA 0.695 4.814 4.120 -0.001 0.000 0.305 48 V C 0.477 176.573 176.094 0.004 0.000 1.084 48 V CA 0.281 62.582 62.300 0.002 0.000 1.089 48 V CB 0.700 32.524 31.823 0.001 0.000 1.073 48 V HN 1.010 nan 8.190 nan 0.000 0.477 49 E N 1.043 121.246 120.200 0.006 0.000 2.463 49 E HA 0.257 4.607 4.350 -0.001 0.000 0.248 49 E C 1.202 177.808 176.600 0.009 0.000 1.106 49 E CA 0.312 56.718 56.400 0.009 0.000 0.946 49 E CB -0.550 29.158 29.700 0.013 0.000 0.971 49 E HN 1.213 nan 8.360 nan 0.000 0.478 50 T N -0.035 114.524 114.554 0.008 0.000 3.023 50 T HA -0.018 4.332 4.350 -0.001 0.000 0.266 50 T C 0.637 175.342 174.700 0.008 0.000 1.093 50 T CA 0.691 62.795 62.100 0.007 0.000 1.129 50 T CB 0.045 68.916 68.868 0.004 0.000 0.899 50 T HN 0.633 nan 8.240 nan 0.000 0.491 51 E N 2.839 123.045 120.200 0.010 0.000 2.390 51 E HA 0.277 4.626 4.350 -0.001 0.000 0.261 51 E C -2.136 174.477 176.600 0.021 0.000 1.076 51 E CA -1.902 54.505 56.400 0.012 0.000 0.905 51 E CB 0.453 30.161 29.700 0.013 0.000 0.984 51 E HN 0.339 nan 8.360 nan 0.000 0.427 52 P HA 0.057 nan 4.420 nan 0.000 0.276 52 P C -0.449 176.886 177.300 0.059 0.000 1.252 52 P CA -0.430 62.696 63.100 0.043 0.000 0.802 52 P CB 0.523 32.249 31.700 0.044 0.000 1.035 53 V N 1.352 121.313 119.914 0.078 0.000 2.681 53 V HA -0.137 3.982 4.120 -0.001 0.000 0.306 53 V C 1.252 177.420 176.094 0.123 0.000 1.077 53 V CA 0.546 62.906 62.300 0.100 0.000 1.224 53 V CB -0.817 31.075 31.823 0.115 0.000 0.879 53 V HN 0.640 nan 8.190 nan 0.000 0.494 54 Q N 3.749 123.621 119.800 0.120 0.000 2.431 54 Q HA 0.198 4.537 4.340 -0.001 0.000 0.349 54 Q C 1.195 177.281 176.000 0.144 0.000 1.119 54 Q CA 1.548 57.419 55.803 0.114 0.000 1.065 54 Q CB 0.003 28.808 28.738 0.112 0.000 1.149 54 Q HN 1.261 nan 8.270 nan 0.000 0.403 55 G N 2.006 110.866 108.800 0.099 0.000 2.153 55 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.252 55 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.252 55 G C -0.148 174.799 174.900 0.078 0.000 0.994 55 G CA 0.061 45.217 45.100 0.093 0.000 0.698 55 G HN 0.734 nan 8.290 nan 0.000 0.521 56 C N -0.524 118.822 119.300 0.077 0.000 2.614 56 C HA 0.844 5.303 4.460 -0.001 0.000 0.320 56 C C 0.490 175.482 174.990 0.004 0.000 1.200 56 C CA -1.243 57.806 59.018 0.052 0.000 1.700 56 C CB 1.734 29.572 27.740 0.164 0.000 2.275 56 C HN 0.515 nan 8.230 nan 0.000 0.492 57 R N 1.225 121.700 120.500 -0.040 0.000 2.338 57 R HA 0.417 4.756 4.340 -0.001 0.000 0.317 57 R C -1.142 174.999 176.300 -0.265 0.000 0.968 57 R CA -0.488 55.477 56.100 -0.226 0.000 0.849 57 R CB 0.911 30.945 30.300 -0.443 0.000 1.128 57 R HN 0.657 nan 8.270 nan 0.000 0.448 58 D N 2.204 122.463 120.400 -0.236 0.000 2.350 58 D HA 0.080 4.719 4.640 -0.001 0.000 0.249 58 D C -0.483 175.587 176.300 -0.383 0.000 1.119 58 D CA 0.379 54.289 54.000 -0.150 0.000 0.886 58 D CB 0.666 41.429 40.800 -0.061 0.000 1.195 58 D HN 0.320 nan 8.370 nan 0.000 0.437 59 F N 3.018 122.982 119.950 0.022 0.000 2.366 59 F HA 0.243 4.769 4.527 -0.001 0.000 0.328 59 F C -1.603 174.186 175.800 -0.020 0.000 1.180 59 F CA -1.728 56.266 58.000 -0.010 0.000 1.232 59 F CB 0.628 39.609 39.000 -0.031 0.000 1.513 59 F HN -0.003 nan 8.300 nan 0.000 0.540 60 P HA 0.106 nan 4.420 nan 0.000 0.271 60 P C -2.177 175.147 177.300 0.041 0.000 1.233 60 P CA -1.237 61.889 63.100 0.043 0.000 0.789 60 P CB 0.618 32.324 31.700 0.010 0.000 0.951 61 P HA -0.245 nan 4.420 nan 0.000 0.217 61 P C 1.462 178.762 177.300 0.000 0.000 1.151 61 P CA 1.928 65.023 63.100 -0.008 0.000 0.849 61 P CB -0.197 31.479 31.700 -0.040 0.000 0.787 62 E N -1.500 118.703 120.200 0.004 0.000 2.085 62 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 62 E C 1.580 178.176 176.600 -0.008 0.000 0.994 62 E CA 1.664 58.062 56.400 -0.004 0.000 0.801 62 E CB -1.503 28.195 29.700 -0.003 0.000 0.743 62 E HN 0.181 nan 8.360 nan 0.000 0.453 63 T N 0.619 115.181 114.554 0.013 0.000 2.852 63 T HA -0.049 4.300 4.350 -0.001 0.000 0.256 63 T C 1.692 176.459 174.700 0.112 0.000 1.038 63 T CA 1.208 63.333 62.100 0.042 0.000 1.141 63 T CB -0.174 68.700 68.868 0.009 0.000 0.869 63 T HN 0.069 nan 8.240 nan 0.000 0.439 64 M N 1.425 121.099 119.600 0.124 0.000 2.213 64 M HA 0.059 4.538 4.480 -0.001 0.000 0.263 64 M C 2.047 178.307 176.300 -0.066 0.000 1.062 64 M CA 1.424 56.750 55.300 0.044 0.000 1.105 64 M CB -0.374 32.235 32.600 0.015 0.000 1.385 64 M HN -0.031 nan 8.290 nan 0.000 0.417 65 R N -0.680 119.800 120.500 -0.034 0.000 2.115 65 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 65 R C 1.960 178.234 176.300 -0.044 0.000 1.111 65 R CA 1.342 57.417 56.100 -0.042 0.000 0.976 65 R CB -0.429 29.853 30.300 -0.030 0.000 0.870 65 R HN 0.453 nan 8.270 nan 0.000 0.445 66 L N 0.833 122.029 121.223 -0.045 0.000 2.109 66 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 66 L C 2.209 179.056 176.870 -0.039 0.000 1.086 66 L CA 1.715 56.539 54.840 -0.027 0.000 0.760 66 L CB -0.546 41.493 42.059 -0.034 0.000 0.910 66 L HN 0.072 nan 8.230 nan 0.000 0.437 67 R N -0.337 120.071 120.500 -0.153 0.000 2.092 67 R HA -0.197 4.142 4.340 -0.001 0.000 0.231 67 R C 2.324 178.231 176.300 -0.655 0.000 1.119 67 R CA 1.651 57.471 56.100 -0.466 0.000 0.970 67 R CB -0.177 29.731 30.300 -0.653 0.000 0.864 67 R HN 0.325 nan 8.270 nan 0.000 0.440 68 K N -0.612 119.558 120.400 -0.384 0.000 2.217 68 K HA -0.174 4.145 4.320 -0.001 0.000 0.202 68 K C 1.813 178.350 176.600 -0.104 0.000 1.051 68 K CA 1.131 57.273 56.287 -0.242 0.000 0.952 68 K CB -0.182 32.236 32.500 -0.137 0.000 0.736 68 K HN 0.251 nan 8.250 nan 0.000 0.453 69 Y N 0.515 120.705 120.300 -0.184 0.000 2.200 69 Y HA -0.188 4.361 4.550 -0.001 0.000 0.290 69 Y C 1.743 177.523 175.900 -0.199 0.000 1.137 69 Y CA 1.256 59.266 58.100 -0.151 0.000 1.163 69 Y CB -0.191 38.191 38.460 -0.130 0.000 0.988 69 Y HN 0.038 nan 8.280 nan 0.000 0.518 70 L N -0.651 120.412 121.223 -0.266 0.000 1.994 70 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 70 L C 2.024 178.537 176.870 -0.594 0.000 1.071 70 L CA 1.844 56.408 54.840 -0.460 0.000 0.745 70 L CB -1.095 40.863 42.059 -0.168 0.000 0.892 70 L HN 0.188 nan 8.230 nan 0.000 0.431 71 F N 0.224 119.860 119.950 -0.525 0.000 2.293 71 F HA -0.144 4.383 4.527 -0.001 0.000 0.300 71 F C 2.287 177.873 175.800 -0.357 0.000 1.086 71 F CA 0.867 58.631 58.000 -0.393 0.000 1.375 71 F CB -1.248 37.641 39.000 -0.187 0.000 1.045 71 F HN 0.229 nan 8.300 nan 0.000 0.516 72 D N -0.106 120.246 120.400 -0.081 0.000 2.144 72 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 72 D C 2.570 178.715 176.300 -0.258 0.000 0.984 72 D CA 0.920 54.875 54.000 -0.074 0.000 0.834 72 D CB -0.525 40.220 40.800 -0.091 0.000 0.955 72 D HN 0.076 nan 8.370 nan 0.000 0.465 73 V N 0.820 120.429 119.914 -0.509 0.000 2.407 73 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 73 V C 2.062 177.764 176.094 -0.654 0.000 1.055 73 V CA 1.201 63.153 62.300 -0.580 0.000 1.049 73 V CB -0.476 30.915 31.823 -0.719 0.000 0.662 73 V HN 0.054 nan 8.190 nan 0.000 0.455 74 F N -0.238 119.206 119.950 -0.842 0.000 2.084 74 F HA -0.090 4.437 4.527 -0.001 0.000 0.296 74 F C 2.564 177.767 175.800 -0.995 0.000 1.111 74 F CA 1.285 58.389 58.000 -1.494 0.000 1.224 74 F CB -1.398 36.570 39.000 -1.720 0.000 0.991 74 F HN 0.231 nan 8.300 nan 0.000 0.471 75 H N -0.941 117.952 119.070 -0.294 0.000 2.319 75 H HA -0.156 4.399 4.556 -0.001 0.000 0.297 75 H C 2.564 177.781 175.328 -0.185 0.000 1.097 75 H CA 1.789 57.743 56.048 -0.156 0.000 1.285 75 H CB -0.839 28.928 29.762 0.009 0.000 1.368 75 H HN 0.194 nan 8.280 nan 0.000 0.495 76 S N -0.291 115.379 115.700 -0.050 0.000 2.368 76 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 76 S C 2.190 176.783 174.600 -0.012 0.000 1.030 76 S CA 1.671 59.854 58.200 -0.027 0.000 0.999 76 S CB -0.236 62.931 63.200 -0.055 0.000 0.844 76 S HN 0.487 nan 8.310 nan 0.000 0.459 77 T N 2.015 116.508 114.554 -0.102 0.000 2.746 77 T HA -0.023 4.326 4.350 -0.001 0.000 0.267 77 T C 2.046 176.781 174.700 0.059 0.000 1.039 77 T CA 1.347 63.433 62.100 -0.023 0.000 1.142 77 T CB -0.662 68.103 68.868 -0.171 0.000 0.866 77 T HN 0.502 nan 8.240 nan 0.000 0.444 78 A N 1.414 124.174 122.820 -0.100 0.000 1.933 78 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 78 A C 2.323 179.988 177.584 0.134 0.000 1.175 78 A CA 1.449 53.398 52.037 -0.145 0.000 0.628 78 A CB -0.525 17.918 19.000 -0.928 0.000 0.814 78 A HN 0.369 nan 8.150 nan 0.000 0.444 79 R N -0.392 120.169 120.500 0.103 0.000 2.062 79 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 79 R C 2.606 179.038 176.300 0.220 0.000 1.136 79 R CA 2.054 58.258 56.100 0.172 0.000 0.948 79 R CB -0.382 29.992 30.300 0.123 0.000 0.845 79 R HN 0.451 nan 8.270 nan 0.000 0.430 80 K N 0.319 120.858 120.400 0.231 0.000 2.074 80 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 80 K C 1.802 178.575 176.600 0.289 0.000 1.048 80 K CA 2.019 58.451 56.287 0.242 0.000 0.926 80 K CB -1.183 31.482 32.500 0.274 0.000 0.713 80 K HN 0.345 nan 8.250 nan 0.000 0.444 81 F N 0.438 120.511 119.950 0.206 0.000 2.804 81 F HA 0.257 4.783 4.527 -0.001 0.000 0.303 81 F C 1.735 177.769 175.800 0.391 0.000 1.154 81 F CA 0.332 58.524 58.000 0.319 0.000 1.401 81 F CB -0.048 39.176 39.000 0.374 0.000 1.106 81 F HN 0.428 nan 8.300 nan 0.000 0.568 82 G N 0.476 109.515 108.800 0.398 0.000 2.249 82 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.273 82 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.273 82 G C -0.036 175.013 174.900 0.248 0.000 1.036 82 G CA -0.305 44.945 45.100 0.250 0.000 0.824 82 G HN 0.226 nan 8.290 nan 0.000 0.504 83 F N 0.423 120.511 119.950 0.231 0.000 2.377 83 F HA 0.530 5.057 4.527 -0.001 0.000 0.328 83 F C 0.987 177.011 175.800 0.374 0.000 1.094 83 F CA -0.723 57.456 58.000 0.299 0.000 1.093 83 F CB 0.980 40.158 39.000 0.297 0.000 1.214 83 F HN 0.133 nan 8.300 nan 0.000 0.518 84 E N 0.903 121.416 120.200 0.522 0.000 2.191 84 E HA 0.201 4.551 4.350 -0.001 0.000 0.278 84 E C -0.787 175.958 176.600 0.243 0.000 0.972 84 E CA -0.783 55.809 56.400 0.320 0.000 0.804 84 E CB 1.565 31.293 29.700 0.046 0.000 1.110 84 E HN 0.526 nan 8.360 nan 0.000 0.394 85 E N 2.316 122.520 120.200 0.006 0.000 2.366 85 E HA 0.157 4.506 4.350 -0.001 0.000 0.266 85 E C -1.299 175.119 176.600 -0.304 0.000 1.051 85 E CA -0.251 55.842 56.400 -0.512 0.000 0.884 85 E CB 0.581 29.995 29.700 -0.476 0.000 1.006 85 E HN 0.420 nan 8.360 nan 0.000 0.417 86 Y N 0.724 120.755 120.300 -0.448 0.000 2.605 86 Y HA 0.698 5.248 4.550 0.000 0.000 0.343 86 Y C -0.978 174.803 175.900 -0.198 0.000 1.036 86 Y CA -1.188 56.695 58.100 -0.361 0.000 1.065 86 Y CB 1.715 39.907 38.460 -0.446 0.000 1.288 86 Y HN 0.376 nan 8.280 nan 0.000 0.481 87 D N -0.176 120.172 120.400 -0.087 0.000 2.610 87 D HA 0.778 5.418 4.640 -0.001 0.000 0.271 87 D C -1.580 174.765 176.300 0.075 0.000 1.174 87 D CA -0.253 53.696 54.000 -0.085 0.000 0.949 87 D CB 2.525 43.271 40.800 -0.090 0.000 1.430 87 D HN 0.906 nan 8.370 nan 0.000 0.467 88 S N -0.330 115.409 115.700 0.066 0.000 2.595 88 S HA 0.649 5.118 4.470 -0.001 0.000 0.270 88 S C -2.907 171.737 174.600 0.074 0.000 1.145 88 S CA -1.205 57.050 58.200 0.092 0.000 0.825 88 S CB 0.867 64.154 63.200 0.145 0.000 1.107 88 S HN 0.292 nan 8.310 nan 0.000 0.461 89 P HA 0.186 nan 4.420 nan 0.000 0.269 89 P C 1.331 178.682 177.300 0.085 0.000 1.209 89 P CA -0.554 62.586 63.100 0.067 0.000 0.776 89 P CB 0.409 32.145 31.700 0.059 0.000 0.876 90 V N 0.479 120.441 119.914 0.079 0.000 2.809 90 V HA -0.047 4.073 4.120 -0.001 0.000 0.256 90 V C 0.813 176.954 176.094 0.079 0.000 1.080 90 V CA 1.191 63.547 62.300 0.094 0.000 1.102 90 V CB -0.824 31.050 31.823 0.086 0.000 0.705 90 V HN 0.244 nan 8.190 nan 0.000 0.475 91 L N 2.217 123.479 121.223 0.065 0.000 2.261 91 L HA 0.553 4.893 4.340 -0.001 0.000 0.289 91 L C -0.077 176.838 176.870 0.075 0.000 1.059 91 L CA 0.238 55.112 54.840 0.056 0.000 0.816 91 L CB 0.188 42.282 42.059 0.058 0.000 1.191 91 L HN 0.388 nan 8.230 nan 0.000 0.431 92 E N 1.714 121.981 120.200 0.111 0.000 2.336 92 E HA 0.278 4.627 4.350 -0.001 0.000 0.267 92 E C -0.920 175.745 176.600 0.109 0.000 0.906 92 E CA -0.688 55.791 56.400 0.131 0.000 0.781 92 E CB 2.170 32.000 29.700 0.216 0.000 1.261 92 E HN 0.399 nan 8.360 nan 0.000 0.436 93 S N 0.606 116.334 115.700 0.046 0.000 2.549 93 S HA -0.057 4.413 4.470 -0.001 0.000 0.286 93 S C 1.197 175.812 174.600 0.024 0.000 1.314 93 S CA 0.202 58.407 58.200 0.007 0.000 1.062 93 S CB 0.583 63.763 63.200 -0.033 0.000 0.865 93 S HN 0.587 nan 8.310 nan 0.000 0.498 94 E N 3.478 123.681 120.200 0.004 0.000 2.033 94 E HA -0.227 4.123 4.350 -0.001 0.000 0.199 94 E C 2.317 178.947 176.600 0.050 0.000 1.011 94 E CA 1.879 58.314 56.400 0.057 0.000 0.815 94 E CB -0.523 29.166 29.700 -0.019 0.000 0.755 94 E HN 0.932 nan 8.360 nan 0.000 0.451 95 E N 0.806 120.990 120.200 -0.027 0.000 2.164 95 E HA -0.284 4.065 4.350 -0.001 0.000 0.206 95 E C 1.874 178.454 176.600 -0.034 0.000 1.032 95 E CA 1.745 58.126 56.400 -0.032 0.000 0.832 95 E CB -1.244 28.422 29.700 -0.056 0.000 0.742 95 E HN 0.288 nan 8.360 nan 0.000 0.460 96 L N -0.891 120.268 121.223 -0.108 0.000 2.043 96 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 96 L C 2.479 179.226 176.870 -0.206 0.000 1.075 96 L CA 2.274 56.980 54.840 -0.225 0.000 0.752 96 L CB -0.447 41.289 42.059 -0.537 0.000 0.891 96 L HN 0.575 nan 8.230 nan 0.000 0.432 97 Y N -2.273 118.070 120.300 0.073 0.000 2.397 97 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 97 Y C 2.316 178.228 175.900 0.021 0.000 1.115 97 Y CA 0.739 58.875 58.100 0.059 0.000 1.208 97 Y CB -0.304 38.174 38.460 0.030 0.000 1.046 97 Y HN 0.073 nan 8.280 nan 0.000 0.552 98 I N 0.141 120.787 120.570 0.127 0.000 2.361 98 I HA -0.282 3.887 4.170 -0.001 0.000 0.251 98 I C 2.651 178.766 176.117 -0.003 0.000 1.133 98 I CA 1.199 62.528 61.300 0.048 0.000 1.413 98 I CB -0.082 37.933 38.000 0.025 0.000 1.073 98 I HN 0.147 nan 8.210 nan 0.000 0.424 99 R N 1.011 121.497 120.500 -0.022 0.000 2.189 99 R HA -0.176 4.163 4.340 -0.001 0.000 0.223 99 R C 2.323 178.518 176.300 -0.175 0.000 1.092 99 R CA 1.507 57.549 56.100 -0.097 0.000 0.989 99 R CB -0.059 30.177 30.300 -0.107 0.000 0.876 99 R HN 0.345 nan 8.270 nan 0.000 0.457 100 K N -0.225 120.111 120.400 -0.105 0.000 2.005 100 K HA 0.092 4.412 4.320 -0.001 0.000 0.206 100 K C 1.637 178.190 176.600 -0.078 0.000 1.044 100 K CA 1.300 57.519 56.287 -0.113 0.000 0.942 100 K CB -0.464 32.057 32.500 0.036 0.000 0.727 100 K HN 0.327 nan 8.250 nan 0.000 0.439 101 A N -1.243 121.555 122.820 -0.037 0.000 2.508 101 A HA 0.562 4.882 4.320 -0.001 0.000 0.250 101 A C 1.202 178.768 177.584 -0.031 0.000 1.208 101 A CA 0.943 52.955 52.037 -0.042 0.000 0.960 101 A CB 0.034 19.008 19.000 -0.043 0.000 1.099 101 A HN 1.781 nan 8.150 nan 0.000 0.542 102 G N -0.272 108.514 108.800 -0.023 0.000 2.661 102 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.685 102 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.685 102 G C 0.080 174.975 174.900 -0.009 0.000 1.298 102 G CA -0.024 45.064 45.100 -0.021 0.000 0.855 102 G HN 0.182 nan 8.290 nan 0.000 0.560 103 E N 0.409 120.602 120.200 -0.011 0.000 2.265 103 E HA -0.098 4.251 4.350 -0.001 0.000 0.196 103 E C 2.264 178.861 176.600 -0.006 0.000 0.996 103 E CA 1.631 58.027 56.400 -0.007 0.000 0.832 103 E CB -0.095 29.598 29.700 -0.010 0.000 0.756 103 E HN 0.790 nan 8.360 nan 0.000 0.491 104 E N 1.567 121.761 120.200 -0.010 0.000 2.171 104 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 104 E C 2.110 178.704 176.600 -0.009 0.000 0.997 104 E CA 1.601 57.994 56.400 -0.011 0.000 0.810 104 E CB -0.778 28.912 29.700 -0.017 0.000 0.738 104 E HN 0.552 nan 8.360 nan 0.000 0.467 105 I N 0.673 121.240 120.570 -0.006 0.000 2.830 105 I HA -0.112 4.058 4.170 -0.001 0.000 0.263 105 I C 2.054 178.167 176.117 -0.005 0.000 1.230 105 I CA 1.354 62.651 61.300 -0.005 0.000 1.480 105 I CB -1.106 36.897 38.000 0.005 0.000 1.095 105 I HN 0.173 nan 8.210 nan 0.000 0.455 106 T N -0.058 114.495 114.554 -0.001 0.000 2.737 106 T HA -0.224 4.125 4.350 -0.001 0.000 0.269 106 T C 1.484 176.174 174.700 -0.017 0.000 1.040 106 T CA 1.933 64.028 62.100 -0.008 0.000 1.142 106 T CB -0.677 68.187 68.868 -0.007 0.000 0.861 106 T HN 0.586 nan 8.240 nan 0.000 0.456 107 E N 0.845 121.042 120.200 -0.005 0.000 2.481 107 E HA 0.074 4.424 4.350 -0.001 0.000 0.195 107 E C 1.856 178.479 176.600 0.039 0.000 1.047 107 E CA 0.274 56.681 56.400 0.013 0.000 0.867 107 E CB 0.060 29.768 29.700 0.013 0.000 0.858 107 E HN 0.619 nan 8.360 nan 0.000 0.513 108 Q N 0.154 119.962 119.800 0.012 0.000 2.172 108 Q HA 0.232 4.571 4.340 -0.001 0.000 0.217 108 Q C 0.164 176.163 176.000 -0.001 0.000 0.832 108 Q CA -0.070 55.742 55.803 0.015 0.000 1.010 108 Q CB 0.503 29.236 28.738 -0.007 0.000 1.133 108 Q HN 0.293 nan 8.270 nan 0.000 0.489 109 M N -2.886 116.682 119.600 -0.053 0.000 2.779 109 M HA 0.507 4.986 4.480 -0.001 0.000 0.277 109 M C -1.432 174.721 176.300 -0.246 0.000 1.284 109 M CA -0.953 54.292 55.300 -0.091 0.000 0.801 109 M CB 1.336 33.920 32.600 -0.028 0.000 1.712 109 M HN -0.227 nan 8.290 nan 0.000 0.453 110 F N 2.256 122.196 119.950 -0.016 0.000 2.368 110 F HA 0.422 4.948 4.527 -0.001 0.000 0.362 110 F C -0.204 175.585 175.800 -0.017 0.000 1.137 110 F CA -0.473 57.490 58.000 -0.061 0.000 1.161 110 F CB -0.017 38.965 39.000 -0.029 0.000 1.265 110 F HN 0.470 nan 8.300 nan 0.000 0.530 111 N N 4.155 122.906 118.700 0.086 0.000 2.482 111 N HA 0.719 5.458 4.740 -0.001 0.000 0.279 111 N C -0.571 175.056 175.510 0.194 0.000 1.182 111 N CA -0.499 52.556 53.050 0.008 0.000 0.969 111 N CB 1.712 40.182 38.487 -0.028 0.000 1.201 111 N HN 0.469 nan 8.380 nan 0.000 0.523 112 F N -2.338 117.612 119.950 -0.001 0.000 3.122 112 F HA 0.628 5.154 4.527 -0.000 0.000 0.325 112 F C -1.635 174.175 175.800 0.016 0.000 1.162 112 F CA -1.230 56.767 58.000 -0.004 0.000 0.876 112 F CB 0.611 39.601 39.000 -0.016 0.000 1.429 112 F HN 0.135 nan 8.300 nan 0.000 0.484 113 I N 0.525 121.253 120.570 0.264 0.000 2.957 113 I HA 0.749 4.918 4.170 -0.001 0.000 0.310 113 I C 0.110 176.350 176.117 0.204 0.000 1.063 113 I CA -0.393 60.999 61.300 0.155 0.000 1.033 113 I CB 2.401 40.461 38.000 0.101 0.000 1.230 113 I HN 0.921 nan 8.210 nan 0.000 0.447 119 R N 2.474 122.908 120.500 -0.111 0.000 2.474 119 R HA 0.622 4.961 4.340 -0.001 0.000 0.295 119 R C -0.335 175.897 176.300 -0.113 0.000 0.980 119 R CA -1.001 55.048 56.100 -0.085 0.000 0.934 119 R CB 2.325 32.569 30.300 -0.093 0.000 1.101 119 R HN 0.280 nan 8.270 nan 0.000 0.469 120 V N -1.712 118.071 119.914 -0.217 0.000 3.087 120 V HA 0.950 5.070 4.120 -0.001 0.000 0.306 120 V C -1.119 174.714 176.094 -0.434 0.000 1.187 120 V CA -0.972 61.162 62.300 -0.277 0.000 0.999 120 V CB 1.973 33.608 31.823 -0.312 0.000 1.049 120 V HN 0.904 nan 8.190 nan 0.000 0.431 121 A N 3.198 125.889 122.820 -0.217 0.000 2.469 121 A HA 0.898 5.217 4.320 -0.001 0.000 0.299 121 A C -0.914 176.635 177.584 -0.059 0.000 1.098 121 A CA -0.951 50.997 52.037 -0.149 0.000 0.737 121 A CB 1.803 20.773 19.000 -0.049 0.000 1.312 121 A HN 1.114 nan 8.150 nan 0.000 0.414 122 L N 2.675 123.906 121.223 0.013 0.000 2.315 122 L HA 0.307 4.646 4.340 -0.001 0.000 0.283 122 L C 1.084 177.986 176.870 0.053 0.000 1.089 122 L CA -0.534 54.314 54.840 0.014 0.000 0.833 122 L CB 0.528 42.489 42.059 -0.162 0.000 1.170 122 L HN 0.877 nan 8.230 nan 0.000 0.442 123 R N 4.873 125.386 120.500 0.022 0.000 2.538 123 R HA 0.056 4.395 4.340 -0.001 0.000 0.282 123 R C -2.113 174.140 176.300 -0.077 0.000 1.009 123 R CA -0.966 55.036 56.100 -0.163 0.000 1.063 123 R CB 0.301 30.659 30.300 0.096 0.000 0.945 123 R HN 0.347 nan 8.270 nan 0.000 0.414 124 P HA -0.052 nan 4.420 nan 0.000 0.230 124 P C -0.704 176.594 177.300 -0.004 0.000 1.168 124 P CA 0.905 63.977 63.100 -0.046 0.000 0.793 124 P CB 0.354 32.008 31.700 -0.077 0.000 0.851 125 E N -2.365 117.834 120.200 -0.002 0.000 2.383 125 E HA 0.449 4.798 4.350 -0.001 0.000 0.275 125 E C 0.267 176.959 176.600 0.154 0.000 0.918 125 E CA -0.927 55.523 56.400 0.084 0.000 0.764 125 E CB 0.970 30.718 29.700 0.080 0.000 1.252 125 E HN -0.340 nan 8.360 nan 0.000 0.449 126 M N 1.141 120.821 119.600 0.133 0.000 2.394 126 M HA 0.043 4.523 4.480 -0.001 0.000 0.266 126 M C 1.395 177.793 176.300 0.163 0.000 1.098 126 M CA 1.780 57.171 55.300 0.151 0.000 1.149 126 M CB -0.268 32.400 32.600 0.114 0.000 1.369 126 M HN 0.747 nan 8.290 nan 0.000 0.450 127 T N 1.148 115.783 114.554 0.135 0.000 2.699 127 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 127 T C -0.849 173.837 174.700 -0.024 0.000 1.036 127 T CA 1.753 63.901 62.100 0.081 0.000 1.147 127 T CB -1.732 67.170 68.868 0.057 0.000 0.862 127 T HN 0.302 nan 8.240 nan 0.000 0.446 128 P HA -0.026 nan 4.420 nan 0.000 0.217 128 P C 1.624 178.711 177.300 -0.355 0.000 1.148 128 P CA 1.071 64.002 63.100 -0.281 0.000 0.828 128 P CB -0.139 31.451 31.700 -0.183 0.000 0.783 129 S N -0.924 114.708 115.700 -0.113 0.000 2.414 129 S HA -0.065 4.405 4.470 -0.001 0.000 0.227 129 S C 1.705 176.288 174.600 -0.028 0.000 1.022 129 S CA 0.441 58.608 58.200 -0.055 0.000 0.958 129 S CB -0.997 62.255 63.200 0.088 0.000 0.797 129 S HN 0.070 nan 8.310 nan 0.000 0.493 130 L N 2.596 123.824 121.223 0.008 0.000 2.012 130 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 130 L C 2.324 179.079 176.870 -0.191 0.000 1.073 130 L CA 1.988 56.786 54.840 -0.070 0.000 0.748 130 L CB -1.259 40.774 42.059 -0.044 0.000 0.891 130 L HN 0.232 nan 8.230 nan 0.000 0.431 131 A N -0.153 122.513 122.820 -0.256 0.000 1.859 131 A HA -0.336 3.984 4.320 -0.001 0.000 0.218 131 A C 2.566 179.982 177.584 -0.280 0.000 1.209 131 A CA 2.355 54.192 52.037 -0.334 0.000 0.639 131 A CB -0.919 17.676 19.000 -0.674 0.000 0.835 131 A HN 0.544 nan 8.150 nan 0.000 0.450 132 R N -0.708 119.609 120.500 -0.305 0.000 2.119 132 R HA -0.229 4.110 4.340 -0.001 0.000 0.246 132 R C 2.487 178.732 176.300 -0.092 0.000 1.146 132 R CA 2.110 58.100 56.100 -0.184 0.000 0.962 132 R CB -0.312 29.888 30.300 -0.166 0.000 0.863 132 R HN 0.752 nan 8.270 nan 0.000 0.442 133 Q N -0.019 119.747 119.800 -0.056 0.000 2.046 133 Q HA -0.134 4.206 4.340 -0.001 0.000 0.200 133 Q C 2.334 178.309 176.000 -0.042 0.000 0.975 133 Q CA 1.445 57.264 55.803 0.026 0.000 0.836 133 Q CB -0.058 28.786 28.738 0.177 0.000 0.896 133 Q HN 0.392 nan 8.270 nan 0.000 0.428 134 L N 0.491 121.599 121.223 -0.191 0.000 2.079 134 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 134 L C 2.323 179.103 176.870 -0.151 0.000 1.081 134 L CA 0.942 55.613 54.840 -0.281 0.000 0.752 134 L CB -0.378 41.460 42.059 -0.369 0.000 0.896 134 L HN 0.246 nan 8.230 nan 0.000 0.433 135 L N -0.785 120.371 121.223 -0.112 0.000 2.072 135 L HA -0.144 4.196 4.340 -0.001 0.000 0.205 135 L C 2.924 179.770 176.870 -0.040 0.000 1.079 135 L CA 0.974 55.773 54.840 -0.068 0.000 0.752 135 L CB -0.731 41.294 42.059 -0.056 0.000 0.906 135 L HN 0.233 nan 8.230 nan 0.000 0.436 136 A N 0.401 123.204 122.820 -0.029 0.000 1.903 136 A HA -0.259 4.061 4.320 -0.001 0.000 0.219 136 A C 2.265 179.852 177.584 0.005 0.000 1.191 136 A CA 1.898 53.933 52.037 -0.004 0.000 0.638 136 A CB -0.436 18.572 19.000 0.014 0.000 0.823 136 A HN 0.333 nan 8.150 nan 0.000 0.451 137 K N -1.001 119.403 120.400 0.006 0.000 2.283 137 K HA 0.114 4.434 4.320 -0.001 0.000 0.202 137 K C 1.485 178.082 176.600 -0.004 0.000 1.048 137 K CA 0.533 56.829 56.287 0.016 0.000 0.948 137 K CB -0.520 32.002 32.500 0.036 0.000 0.742 137 K HN 0.687 nan 8.250 nan 0.000 0.458 138 G N 0.720 109.507 108.800 -0.023 0.000 2.596 138 G HA2 -0.460 3.499 3.960 -0.001 0.000 0.295 138 G HA3 -0.460 3.499 3.960 -0.001 0.000 0.295 138 G C 0.838 175.722 174.900 -0.025 0.000 1.240 138 G CA 1.074 46.160 45.100 -0.023 0.000 0.985 138 G HN 0.406 nan 8.290 nan 0.000 0.555 139 R N 0.072 120.563 120.500 -0.016 0.000 2.323 139 R HA 0.461 4.801 4.340 -0.001 0.000 0.198 139 R C 2.802 179.097 176.300 -0.008 0.000 0.988 139 R CA 2.350 58.441 56.100 -0.015 0.000 1.041 139 R CB -0.929 29.365 30.300 -0.010 0.000 0.926 139 R HN 1.986 nan 8.270 nan 0.000 0.476 140 S N -0.407 115.292 115.700 -0.002 0.000 2.558 140 S HA 0.183 4.652 4.470 -0.001 0.000 0.217 140 S C 0.853 175.462 174.600 0.015 0.000 0.975 140 S CA -0.273 57.933 58.200 0.009 0.000 0.912 140 S CB -0.110 63.100 63.200 0.017 0.000 0.776 140 S HN 0.437 nan 8.310 nan 0.000 0.526 141 L N 3.920 125.143 121.223 0.000 0.000 2.418 141 L HA 0.349 4.688 4.340 -0.001 0.000 0.274 141 L C -0.332 176.533 176.870 -0.008 0.000 1.135 141 L CA -0.339 54.500 54.840 -0.002 0.000 0.870 141 L CB 0.722 42.739 42.059 -0.069 0.000 1.154 141 L HN 0.470 nan 8.230 nan 0.000 0.462 142 L N 4.734 125.971 121.223 0.022 0.000 2.315 142 L HA 0.409 4.748 4.340 -0.001 0.000 0.283 142 L C -0.538 176.331 176.870 -0.002 0.000 1.089 142 L CA -0.287 54.563 54.840 0.017 0.000 0.833 142 L CB 0.265 42.346 42.059 0.038 0.000 1.170 142 L HN 0.448 nan 8.230 nan 0.000 0.442 143 L N 4.778 125.990 121.223 -0.019 0.000 2.322 143 L HA 0.597 4.936 4.340 -0.001 0.000 0.279 143 L C -1.593 175.264 176.870 -0.021 0.000 1.036 143 L CA -1.830 52.989 54.840 -0.035 0.000 0.807 143 L CB 1.272 43.306 42.059 -0.043 0.000 1.226 143 L HN 0.592 nan 8.230 nan 0.000 0.433 144 P HA 0.388 nan 4.420 nan 0.000 0.278 144 P C -1.234 176.039 177.300 -0.045 0.000 1.238 144 P CA -0.444 62.629 63.100 -0.044 0.000 0.794 144 P CB 1.521 33.196 31.700 -0.042 0.000 0.955 145 A N 2.648 125.420 122.820 -0.079 0.000 2.331 145 A HA 0.544 4.863 4.320 -0.001 0.000 0.320 145 A C -0.263 177.289 177.584 -0.053 0.000 1.138 145 A CA -0.714 51.294 52.037 -0.047 0.000 0.790 145 A CB 1.006 19.874 19.000 -0.221 0.000 1.206 145 A HN 0.477 nan 8.150 nan 0.000 0.470 146 K N 2.596 123.027 120.400 0.051 0.000 2.530 146 K HA 0.256 4.575 4.320 -0.001 0.000 0.230 146 K C -1.855 174.981 176.600 0.393 0.000 1.002 146 K CA -0.120 56.054 56.287 -0.187 0.000 1.014 146 K CB 1.141 33.027 32.500 -1.023 0.000 1.286 146 K HN 0.662 nan 8.250 nan 0.000 0.480 147 W N 2.650 124.115 121.300 0.275 0.000 2.570 147 W HA 0.351 5.011 4.660 0.000 0.000 0.337 147 W C -0.055 176.873 176.519 0.682 0.000 1.067 147 W CA -0.776 56.801 57.345 0.387 0.000 1.229 147 W CB 0.775 30.224 29.460 -0.019 0.000 1.355 147 W HN 0.408 nan 8.180 nan 0.000 0.555 148 Y N 0.023 120.763 120.300 0.733 0.000 2.544 148 Y HA 0.761 5.310 4.550 -0.001 0.000 0.342 148 Y C -0.792 175.141 175.900 0.055 0.000 1.062 148 Y CA -1.478 56.858 58.100 0.393 0.000 1.023 148 Y CB 1.455 40.059 38.460 0.240 0.000 1.308 148 Y HN 0.378 nan 8.280 nan 0.000 0.457 149 S N 2.740 118.274 115.700 -0.276 0.000 2.607 149 S HA 0.704 5.173 4.470 -0.001 0.000 0.273 149 S C -1.264 173.210 174.600 -0.211 0.000 1.148 149 S CA -0.943 56.902 58.200 -0.593 0.000 0.833 149 S CB 1.573 64.115 63.200 -1.096 0.000 1.130 149 S HN 0.808 nan 8.310 nan 0.000 0.470 150 I N 1.437 121.866 120.570 -0.236 0.000 3.064 150 I HA 0.298 4.467 4.170 -0.001 0.000 0.340 150 I C -2.476 173.590 176.117 -0.086 0.000 1.405 150 I CA -1.815 59.353 61.300 -0.221 0.000 0.912 150 I CB 0.660 38.376 38.000 -0.474 0.000 1.993 150 I HN 0.411 nan 8.210 nan 0.000 0.547 151 P HA 0.052 nan 4.420 nan 0.000 0.274 151 P C -0.597 176.685 177.300 -0.030 0.000 1.231 151 P CA -0.055 63.035 63.100 -0.016 0.000 0.790 151 P CB 1.127 32.797 31.700 -0.051 0.000 0.951 152 Q N 0.782 120.514 119.800 -0.114 0.000 2.293 152 Q HA 0.355 4.695 4.340 -0.001 0.000 0.251 152 Q C -1.125 174.662 176.000 -0.356 0.000 0.930 152 Q CA -0.189 55.299 55.803 -0.526 0.000 0.893 152 Q CB 0.553 28.900 28.738 -0.651 0.000 1.215 152 Q HN 0.510 nan 8.270 nan 0.000 0.425 153 C N 3.088 122.018 119.300 -0.617 0.000 2.802 153 C HA 0.575 5.034 4.460 -0.001 0.000 0.307 153 C C -1.474 173.180 174.990 -0.561 0.000 1.222 153 C CA -0.776 57.987 59.018 -0.426 0.000 1.580 153 C CB 0.697 28.163 27.740 -0.456 0.000 2.119 153 C HN 0.915 nan 8.230 nan 0.000 0.479 154 W N 1.544 122.782 121.300 -0.105 0.000 2.619 154 W HA 0.693 5.353 4.660 -0.001 0.000 0.327 154 W C 0.054 176.733 176.519 0.266 0.000 1.027 154 W CA -0.376 57.004 57.345 0.059 0.000 1.233 154 W CB 0.952 30.371 29.460 -0.068 0.000 1.370 154 W HN 0.466 nan 8.180 nan 0.000 0.453 155 R N 2.776 123.611 120.500 0.559 0.000 2.575 155 R HA 0.327 4.666 4.340 -0.001 0.000 0.293 155 R C -1.593 174.922 176.300 0.358 0.000 0.983 155 R CA -1.007 55.318 56.100 0.374 0.000 0.887 155 R CB 1.395 31.813 30.300 0.198 0.000 1.184 155 R HN 0.501 nan 8.270 nan 0.000 0.445 156 Y N 3.909 124.093 120.300 -0.193 0.000 2.486 156 Y HA 0.282 4.831 4.550 -0.001 0.000 0.348 156 Y C -0.516 175.295 175.900 -0.147 0.000 1.000 156 Y CA 0.443 58.285 58.100 -0.431 0.000 1.253 156 Y CB 0.464 38.442 38.460 -0.804 0.000 1.140 156 Y HN 0.583 nan 8.280 nan 0.000 0.526 157 E N 2.664 122.700 120.200 -0.274 0.000 2.456 157 E HA 0.621 4.970 4.350 -0.001 0.000 0.278 157 E C -1.199 175.254 176.600 -0.244 0.000 1.034 157 E CA -1.004 55.254 56.400 -0.236 0.000 0.846 157 E CB 1.830 31.482 29.700 -0.080 0.000 1.460 157 E HN 0.598 nan 8.360 nan 0.000 0.463 158 A N 0.688 123.407 122.820 -0.168 0.000 2.346 158 A HA 0.338 4.657 4.320 -0.001 0.000 0.252 158 A C 0.678 178.229 177.584 -0.055 0.000 1.089 158 A CA 0.183 52.151 52.037 -0.114 0.000 0.797 158 A CB 0.183 19.131 19.000 -0.087 0.000 1.047 158 A HN 0.440 nan 8.150 nan 0.000 0.494 159 I N -0.317 120.234 120.570 -0.032 0.000 3.132 159 I HA -0.011 4.159 4.170 -0.001 0.000 0.255 159 I C 2.419 178.535 176.117 -0.002 0.000 1.118 159 I CA 1.940 63.238 61.300 -0.003 0.000 1.463 159 I CB -0.361 37.647 38.000 0.013 0.000 1.356 159 I HN 0.740 nan 8.210 nan 0.000 0.463 160 T N -0.918 113.633 114.554 -0.005 0.000 3.284 160 T HA 0.198 4.547 4.350 -0.001 0.000 0.252 160 T C 0.915 175.612 174.700 -0.005 0.000 1.144 160 T CA 0.283 62.382 62.100 -0.002 0.000 1.021 160 T CB -0.886 67.981 68.868 -0.001 0.000 0.984 160 T HN 0.235 nan 8.240 nan 0.000 0.545 161 R N -0.016 120.477 120.500 -0.011 0.000 2.651 161 R HA 0.746 5.085 4.340 -0.001 0.000 0.282 161 R C 1.214 177.508 176.300 -0.010 0.000 1.565 161 R CA -0.047 56.045 56.100 -0.012 0.000 1.661 161 R CB -0.785 29.503 30.300 -0.021 0.000 1.189 161 R HN 0.844 nan 8.270 nan 0.000 0.621 162 G N 1.304 110.104 108.800 -0.000 0.000 3.675 162 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.275 162 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.275 162 G C 0.522 175.426 174.900 0.006 0.000 1.648 162 G CA 0.160 45.263 45.100 0.005 0.000 1.093 162 G HN 0.791 nan 8.290 nan 0.000 0.617 163 R N 1.444 121.944 120.500 -0.001 0.000 2.726 163 R HA 0.534 4.873 4.340 -0.001 0.000 0.272 163 R C 1.156 177.467 176.300 0.017 0.000 1.097 163 R CA 0.532 56.634 56.100 0.004 0.000 1.198 163 R CB 0.162 30.460 30.300 -0.002 0.000 1.114 163 R HN 0.740 nan 8.270 nan 0.000 0.550 164 R N 0.716 121.237 120.500 0.034 0.000 2.734 164 R HA 0.261 4.600 4.340 -0.001 0.000 0.395 164 R C 0.167 176.507 176.300 0.068 0.000 1.096 164 R CA -0.495 55.632 56.100 0.045 0.000 1.071 164 R CB 0.377 30.698 30.300 0.035 0.000 1.348 164 R HN 0.701 nan 8.270 nan 0.000 0.600 165 R N -0.060 120.507 120.500 0.112 0.000 3.228 165 R HA -0.247 4.092 4.340 -0.001 0.000 0.235 165 R C 0.054 176.402 176.300 0.079 0.000 0.818 165 R CA 2.491 58.720 56.100 0.216 0.000 1.814 165 R CB -0.970 29.530 30.300 0.335 0.000 1.485 165 R HN 0.616 nan 8.270 nan 0.000 0.588 166 E N 1.749 121.863 120.200 -0.143 0.000 2.234 166 E HA 0.229 4.579 4.350 -0.001 0.000 0.266 166 E C -1.315 175.140 176.600 -0.242 0.000 0.877 166 E CA -0.562 55.499 56.400 -0.565 0.000 0.758 166 E CB 1.465 30.608 29.700 -0.929 0.000 1.170 166 E HN 0.419 nan 8.360 nan 0.000 0.415 167 H N 2.430 121.275 119.070 -0.376 0.000 3.038 167 H HA 0.311 4.867 4.556 -0.001 0.000 0.362 167 H C -1.610 173.615 175.328 -0.172 0.000 1.167 167 H CA -0.652 55.312 56.048 -0.139 0.000 1.197 167 H CB 0.245 29.994 29.762 -0.022 0.000 1.840 167 H HN 0.358 nan 8.280 nan 0.000 0.540 168 Y N 1.177 121.561 120.300 0.140 0.000 2.307 168 Y HA 0.310 4.859 4.550 -0.001 0.000 0.324 168 Y C 0.664 176.691 175.900 0.211 0.000 1.238 168 Y CA -0.143 58.030 58.100 0.122 0.000 1.280 168 Y CB 1.494 40.157 38.460 0.338 0.000 1.248 168 Y HN 0.631 nan 8.280 nan 0.000 0.508 169 Q N 2.233 122.167 119.800 0.224 0.000 2.280 169 Q HA 0.139 4.478 4.340 -0.001 0.000 0.259 169 Q C -2.031 173.980 176.000 0.018 0.000 0.964 169 Q CA -0.779 55.138 55.803 0.189 0.000 0.844 169 Q CB 0.909 29.786 28.738 0.232 0.000 1.334 169 Q HN 0.788 nan 8.270 nan 0.000 0.423 170 W N 5.311 126.373 121.300 -0.397 0.000 2.605 170 W HA 0.291 4.951 4.660 -0.000 0.000 0.327 170 W C -1.039 175.299 176.519 -0.302 0.000 1.332 170 W CA -0.114 56.855 57.345 -0.626 0.000 1.403 170 W CB 0.086 28.683 29.460 -1.438 0.000 1.452 170 W HN 0.572 nan 8.180 nan 0.000 0.503 171 N N 4.653 123.248 118.700 -0.175 0.000 2.508 171 N HA 0.562 5.301 4.740 -0.001 0.000 0.285 171 N C -0.996 174.203 175.510 -0.519 0.000 1.144 171 N CA -0.339 52.538 53.050 -0.288 0.000 0.978 171 N CB 1.133 39.607 38.487 -0.022 0.000 1.180 171 N HN 0.372 nan 8.380 nan 0.000 0.484 172 M N 1.248 120.437 119.600 -0.685 0.000 2.265 172 M HA 0.321 4.800 4.480 -0.001 0.000 0.262 172 M C -2.307 173.777 176.300 -0.361 0.000 1.026 172 M CA -0.203 54.615 55.300 -0.802 0.000 0.987 172 M CB 1.353 32.768 32.600 -1.975 0.000 1.937 172 M HN 0.367 nan 8.290 nan 0.000 0.481 173 D N 5.150 125.635 120.400 0.141 0.000 2.964 173 D HA 0.512 5.152 4.640 -0.001 0.000 0.234 173 D C -1.094 175.410 176.300 0.339 0.000 1.223 173 D CA -0.201 53.929 54.000 0.217 0.000 0.889 173 D CB 2.411 43.322 40.800 0.186 0.000 1.609 173 D HN 0.534 nan 8.370 nan 0.000 0.523 174 I N 3.240 123.946 120.570 0.227 0.000 2.354 174 I HA 0.444 4.613 4.170 -0.001 0.000 0.292 174 I C 0.179 176.303 176.117 0.012 0.000 0.989 174 I CA -0.868 60.493 61.300 0.101 0.000 1.188 174 I CB 1.799 39.871 38.000 0.119 0.000 1.342 174 I HN 0.262 nan 8.210 nan 0.000 0.457 175 I N 3.446 123.977 120.570 -0.066 0.000 2.545 175 I HA 0.805 4.975 4.170 -0.001 0.000 0.292 175 I C 0.482 176.548 176.117 -0.085 0.000 1.040 175 I CA -0.114 61.133 61.300 -0.089 0.000 1.068 175 I CB 2.117 40.015 38.000 -0.169 0.000 1.251 175 I HN 0.779 nan 8.210 nan 0.000 0.424 176 G N 4.537 113.304 108.800 -0.056 0.000 2.253 176 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.209 176 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.209 176 G C -0.096 174.791 174.900 -0.022 0.000 0.997 176 G CA -0.002 45.072 45.100 -0.043 0.000 0.640 176 G HN 0.703 nan 8.290 nan 0.000 0.496 177 V N 3.320 123.226 119.914 -0.013 0.000 2.353 177 V HA 0.318 4.437 4.120 -0.001 0.000 0.264 177 V C 1.554 177.654 176.094 0.010 0.000 1.049 177 V CA -0.198 62.103 62.300 0.001 0.000 0.896 177 V CB 1.353 33.182 31.823 0.010 0.000 1.025 177 V HN 0.227 nan 8.190 nan 0.000 0.475 178 K N 2.397 122.803 120.400 0.010 0.000 2.026 178 K HA -0.051 4.269 4.320 -0.001 0.000 0.208 178 K C 1.295 177.910 176.600 0.026 0.000 1.048 178 K CA 1.098 57.395 56.287 0.016 0.000 0.929 178 K CB -0.067 32.441 32.500 0.013 0.000 0.713 178 K HN 0.767 nan 8.250 nan 0.000 0.439 179 S N 0.122 115.840 115.700 0.030 0.000 2.614 179 S HA 0.062 4.532 4.470 -0.001 0.000 0.265 179 S C 1.099 175.734 174.600 0.059 0.000 1.303 179 S CA -0.644 57.581 58.200 0.041 0.000 1.000 179 S CB 1.632 64.853 63.200 0.036 0.000 0.935 179 S HN -0.019 nan 8.310 nan 0.000 0.551 180 V N 1.961 121.922 119.914 0.078 0.000 3.541 180 V HA -0.056 4.064 4.120 -0.001 0.000 0.272 180 V C 2.109 178.286 176.094 0.139 0.000 1.215 180 V CA 1.406 63.779 62.300 0.122 0.000 1.176 180 V CB -1.553 30.364 31.823 0.158 0.000 0.854 180 V HN 1.039 nan 8.190 nan 0.000 0.496 181 S N -0.029 115.723 115.700 0.085 0.000 2.423 181 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 181 S C 2.154 176.800 174.600 0.076 0.000 1.014 181 S CA 1.408 59.644 58.200 0.061 0.000 0.965 181 S CB -0.500 62.723 63.200 0.038 0.000 0.785 181 S HN 0.831 nan 8.310 nan 0.000 0.495 182 S N 2.062 117.817 115.700 0.092 0.000 2.387 182 S HA -0.072 4.398 4.470 -0.001 0.000 0.226 182 S C 1.679 176.366 174.600 0.146 0.000 1.026 182 S CA 0.944 59.212 58.200 0.114 0.000 0.972 182 S CB -0.587 62.667 63.200 0.092 0.000 0.814 182 S HN 0.489 nan 8.310 nan 0.000 0.477 183 E N 1.310 121.608 120.200 0.164 0.000 2.085 183 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 183 E C 2.142 178.895 176.600 0.255 0.000 0.994 183 E CA 1.278 57.803 56.400 0.208 0.000 0.801 183 E CB -0.642 29.193 29.700 0.225 0.000 0.743 183 E HN 0.419 nan 8.360 nan 0.000 0.453 184 V N 0.901 120.940 119.914 0.207 0.000 2.343 184 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 184 V C 2.270 178.305 176.094 -0.098 0.000 1.051 184 V CA 1.990 64.242 62.300 -0.081 0.000 1.036 184 V CB -0.356 31.367 31.823 -0.167 0.000 0.654 184 V HN 0.283 nan 8.190 nan 0.000 0.451 185 E N -0.391 119.813 120.200 0.008 0.000 2.112 185 E HA -0.085 4.264 4.350 -0.001 0.000 0.190 185 E C 2.273 178.964 176.600 0.152 0.000 0.979 185 E CA 0.608 57.055 56.400 0.078 0.000 0.814 185 E CB 0.017 29.830 29.700 0.189 0.000 0.762 185 E HN 0.528 nan 8.360 nan 0.000 0.460 186 L N 0.384 121.686 121.223 0.131 0.000 2.012 186 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 186 L C 2.491 179.235 176.870 -0.209 0.000 1.073 186 L CA 0.900 55.825 54.840 0.141 0.000 0.748 186 L CB -0.355 41.896 42.059 0.320 0.000 0.891 186 L HN 0.063 nan 8.230 nan 0.000 0.431 187 V N -1.299 118.364 119.914 -0.418 0.000 2.343 187 V HA -0.331 3.788 4.120 -0.001 0.000 0.247 187 V C 2.579 178.452 176.094 -0.368 0.000 1.051 187 V CA 1.798 63.788 62.300 -0.516 0.000 1.036 187 V CB -0.646 30.996 31.823 -0.302 0.000 0.654 187 V HN 0.560 nan 8.190 nan 0.000 0.451 188 C N 0.307 119.471 119.300 -0.227 0.000 2.413 188 C HA -0.123 4.336 4.460 -0.001 0.000 0.276 188 C C 3.139 178.038 174.990 -0.153 0.000 1.236 188 C CA 0.913 59.861 59.018 -0.118 0.000 1.735 188 C CB -1.357 26.282 27.740 -0.169 0.000 2.031 188 C HN 0.639 nan 8.230 nan 0.000 0.474 189 A N 0.555 123.181 122.820 -0.324 0.000 1.883 189 A HA 0.000 4.319 4.320 -0.001 0.000 0.217 189 A C 2.380 179.737 177.584 -0.379 0.000 1.186 189 A CA 2.308 53.838 52.037 -0.845 0.000 0.624 189 A CB -1.048 17.394 19.000 -0.930 0.000 0.822 189 A HN 0.601 nan 8.150 nan 0.000 0.444 190 A N -0.754 121.810 122.820 -0.425 0.000 1.873 190 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 190 A C 2.360 179.825 177.584 -0.199 0.000 1.193 190 A CA 1.935 53.784 52.037 -0.314 0.000 0.629 190 A CB -1.450 17.241 19.000 -0.514 0.000 0.826 190 A HN 0.644 nan 8.150 nan 0.000 0.447 191 C N -1.324 117.665 119.300 -0.517 0.000 2.429 191 C HA -0.075 4.384 4.460 -0.001 0.000 0.277 191 C C 3.035 177.563 174.990 -0.769 0.000 1.262 191 C CA 1.457 59.893 59.018 -0.969 0.000 1.733 191 C CB -1.632 24.736 27.740 -2.286 0.000 2.010 191 C HN 0.661 nan 8.230 nan 0.000 0.483 192 T N 1.271 115.541 114.554 -0.473 0.000 2.684 192 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 192 T C 2.100 176.762 174.700 -0.065 0.000 1.036 192 T CA 1.914 63.985 62.100 -0.048 0.000 1.148 192 T CB -0.447 68.536 68.868 0.192 0.000 0.863 192 T HN 0.665 nan 8.240 nan 0.000 0.436 193 A N 1.159 123.920 122.820 -0.099 0.000 1.877 193 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 193 A C 2.348 179.888 177.584 -0.073 0.000 1.186 193 A CA 1.542 53.489 52.037 -0.149 0.000 0.620 193 A CB -0.655 18.227 19.000 -0.196 0.000 0.822 193 A HN 0.465 nan 8.150 nan 0.000 0.443 194 M N -1.251 118.380 119.600 0.051 0.000 2.213 194 M HA -0.189 4.290 4.480 -0.001 0.000 0.263 194 M C 2.459 178.892 176.300 0.220 0.000 1.062 194 M CA 1.842 57.265 55.300 0.205 0.000 1.105 194 M CB -0.262 32.561 32.600 0.372 0.000 1.385 194 M HN 0.646 nan 8.290 nan 0.000 0.417 195 Q N -0.225 119.678 119.800 0.173 0.000 2.172 195 Q HA -0.104 4.235 4.340 -0.001 0.000 0.200 195 Q C 1.770 177.861 176.000 0.152 0.000 0.964 195 Q CA 1.434 57.392 55.803 0.259 0.000 0.855 195 Q CB 0.215 29.088 28.738 0.224 0.000 0.918 195 Q HN 0.396 nan 8.270 nan 0.000 0.444 196 S N 0.435 116.172 115.700 0.062 0.000 2.428 196 S HA 0.013 4.483 4.470 -0.001 0.000 0.230 196 S C 1.626 176.222 174.600 -0.007 0.000 1.014 196 S CA 0.493 58.698 58.200 0.008 0.000 0.957 196 S CB 0.020 63.176 63.200 -0.073 0.000 0.784 196 S HN 0.384 nan 8.310 nan 0.000 0.499 197 L N 0.650 121.871 121.223 -0.003 0.000 2.552 197 L HA 0.137 4.477 4.340 -0.001 0.000 0.227 197 L C 1.835 178.772 176.870 0.112 0.000 1.146 197 L CA 0.653 55.517 54.840 0.041 0.000 0.858 197 L CB -0.416 41.661 42.059 0.031 0.000 0.969 197 L HN 0.554 nan 8.230 nan 0.000 0.451 198 G N -0.397 108.474 108.800 0.118 0.000 2.211 198 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.201 198 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.201 198 G C 0.133 175.109 174.900 0.125 0.000 0.997 198 G CA -0.558 44.612 45.100 0.117 0.000 0.652 198 G HN 0.131 nan 8.290 nan 0.000 0.500 199 L N 2.345 123.663 121.223 0.157 0.000 2.397 199 L HA 0.592 4.931 4.340 -0.001 0.000 0.271 199 L C 1.239 178.204 176.870 0.159 0.000 1.148 199 L CA 0.227 55.144 54.840 0.128 0.000 0.825 199 L CB 1.411 43.554 42.059 0.141 0.000 1.117 199 L HN 0.430 nan 8.230 nan 0.000 0.456 200 S N -0.249 115.426 115.700 -0.042 0.000 2.747 200 S HA 0.303 4.773 4.470 -0.001 0.000 0.300 200 S C 0.923 175.092 174.600 -0.718 0.000 1.121 200 S CA -0.175 57.934 58.200 -0.150 0.000 0.995 200 S CB 1.568 64.726 63.200 -0.070 0.000 1.113 200 S HN 0.603 nan 8.310 nan 0.000 0.547 201 S N -0.200 114.969 115.700 -0.886 0.000 2.500 201 S HA 0.034 4.503 4.470 -0.001 0.000 0.239 201 S C 1.785 176.059 174.600 -0.543 0.000 0.989 201 S CA 0.884 58.409 58.200 -1.124 0.000 0.951 201 S CB -1.048 61.651 63.200 -0.835 0.000 0.759 201 S HN 1.006 nan 8.310 nan 0.000 0.523 202 K N 1.602 121.794 120.400 -0.346 0.000 2.262 202 K HA 0.080 4.400 4.320 -0.001 0.000 0.200 202 K C 1.558 178.030 176.600 -0.213 0.000 1.049 202 K CA 1.092 57.251 56.287 -0.214 0.000 0.979 202 K CB -0.667 31.760 32.500 -0.123 0.000 0.773 202 K HN 0.448 nan 8.250 nan 0.000 0.474 203 D N -0.218 120.035 120.400 -0.245 0.000 2.144 203 D HA 0.023 4.663 4.640 -0.001 0.000 0.207 203 D C 1.088 177.233 176.300 -0.258 0.000 0.970 203 D CA 1.859 55.748 54.000 -0.186 0.000 0.853 203 D CB 0.224 40.952 40.800 -0.121 0.000 1.007 203 D HN 0.398 nan 8.370 nan 0.000 0.469 204 V N -2.515 117.180 119.914 -0.364 0.000 3.113 204 V HA 0.922 5.042 4.120 -0.001 0.000 0.316 204 V C 0.038 175.814 176.094 -0.531 0.000 1.125 204 V CA -0.473 61.581 62.300 -0.409 0.000 1.026 204 V CB 1.787 33.509 31.823 -0.168 0.000 1.080 204 V HN 0.181 nan 8.190 nan 0.000 0.444 205 G N -0.086 108.368 108.800 -0.576 0.000 2.749 205 G HA2 0.697 4.656 3.960 -0.001 0.000 0.300 205 G HA3 0.697 4.656 3.960 -0.001 0.000 0.300 205 G C -1.727 173.289 174.900 0.194 0.000 1.352 205 G CA -0.451 44.540 45.100 -0.182 0.000 0.789 205 G HN 1.288 nan 8.290 nan 0.000 0.509 206 V N 0.055 120.246 119.914 0.461 0.000 2.841 206 V HA 0.508 4.628 4.120 -0.001 0.000 0.310 206 V C -0.589 175.713 176.094 0.346 0.000 1.090 206 V CA -1.002 61.562 62.300 0.440 0.000 0.930 206 V CB 2.022 33.990 31.823 0.243 0.000 1.014 206 V HN 0.682 nan 8.190 nan 0.000 0.425 207 K N 3.275 123.760 120.400 0.141 0.000 2.159 207 K HA 0.700 5.019 4.320 -0.001 0.000 0.266 207 K C -1.333 175.240 176.600 -0.045 0.000 0.975 207 K CA -0.649 55.598 56.287 -0.068 0.000 0.865 207 K CB 1.769 34.076 32.500 -0.321 0.000 1.087 207 K HN 0.361 nan 8.250 nan 0.000 0.446 208 I N 2.329 122.849 120.570 -0.083 0.000 2.493 208 I HA 0.331 4.501 4.170 -0.001 0.000 0.298 208 I C -0.112 175.850 176.117 -0.258 0.000 0.998 208 I CA -0.513 60.718 61.300 -0.115 0.000 1.137 208 I CB 1.560 39.504 38.000 -0.094 0.000 1.310 208 I HN 0.599 nan 8.210 nan 0.000 0.445 209 N N 2.134 120.710 118.700 -0.206 0.000 2.902 209 N HA 0.618 5.358 4.740 -0.001 0.000 0.268 209 N C -1.738 173.749 175.510 -0.038 0.000 1.450 209 N CA -0.513 52.419 53.050 -0.196 0.000 0.819 209 N CB 2.146 40.479 38.487 -0.257 0.000 1.540 209 N HN 0.412 nan 8.380 nan 0.000 0.545 210 S N -0.841 114.880 115.700 0.034 0.000 2.575 210 S HA 0.336 4.805 4.470 -0.001 0.000 0.278 210 S C 0.371 174.991 174.600 0.035 0.000 1.139 210 S CA -0.654 57.562 58.200 0.027 0.000 0.954 210 S CB 0.784 64.018 63.200 0.057 0.000 1.054 210 S HN 0.643 nan 8.310 nan 0.000 0.483 211 R N 3.087 123.606 120.500 0.032 0.000 2.307 211 R HA 0.188 4.527 4.340 -0.001 0.000 0.199 211 R C 0.954 177.283 176.300 0.048 0.000 1.000 211 R CA 1.021 57.156 56.100 0.057 0.000 1.023 211 R CB -0.153 30.198 30.300 0.085 0.000 0.908 211 R HN 0.411 nan 8.270 nan 0.000 0.473 212 K N 0.598 121.018 120.400 0.034 0.000 2.296 212 K HA 0.081 4.401 4.320 -0.001 0.000 0.200 212 K C 1.678 178.252 176.600 -0.044 0.000 1.048 212 K CA 0.931 57.228 56.287 0.016 0.000 0.966 212 K CB 0.018 32.540 32.500 0.038 0.000 0.754 212 K HN 0.175 nan 8.250 nan 0.000 0.466 213 I N 0.711 121.265 120.570 -0.027 0.000 2.113 213 I HA -0.291 3.878 4.170 -0.001 0.000 0.238 213 I C 2.161 178.256 176.117 -0.037 0.000 1.070 213 I CA 0.946 62.217 61.300 -0.049 0.000 1.332 213 I CB -0.255 37.768 38.000 0.038 0.000 1.044 213 I HN 0.146 nan 8.210 nan 0.000 0.402 214 L N 1.072 122.302 121.223 0.012 0.000 2.046 214 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 214 L C 2.720 179.582 176.870 -0.013 0.000 1.077 214 L CA 2.234 57.088 54.840 0.024 0.000 0.747 214 L CB -1.048 41.069 42.059 0.096 0.000 0.896 214 L HN 0.517 nan 8.230 nan 0.000 0.432 215 Q N -1.007 118.797 119.800 0.006 0.000 2.119 215 Q HA -0.171 4.169 4.340 -0.001 0.000 0.201 215 Q C 1.747 177.732 176.000 -0.026 0.000 0.972 215 Q CA 2.385 58.186 55.803 -0.003 0.000 0.847 215 Q CB -0.374 28.383 28.738 0.031 0.000 0.903 215 Q HN 0.552 nan 8.270 nan 0.000 0.433 216 T N -2.011 112.520 114.554 -0.040 0.000 2.942 216 T HA 0.036 4.385 4.350 -0.001 0.000 0.265 216 T C 1.972 176.641 174.700 -0.052 0.000 1.062 216 T CA 0.712 62.791 62.100 -0.036 0.000 1.139 216 T CB -0.494 68.308 68.868 -0.110 0.000 0.883 216 T HN 0.113 nan 8.240 nan 0.000 0.468 217 V N 1.623 121.491 119.914 -0.076 0.000 2.370 217 V HA -0.077 4.043 4.120 -0.001 0.000 0.252 217 V C 1.575 177.623 176.094 -0.078 0.000 1.068 217 V CA 0.993 63.252 62.300 -0.069 0.000 1.061 217 V CB -0.631 31.152 31.823 -0.067 0.000 0.656 217 V HN 0.445 nan 8.190 nan 0.000 0.455 218 V N 0.944 120.798 119.914 -0.099 0.000 2.415 218 V HA 0.589 4.708 4.120 -0.001 0.000 0.267 218 V C 0.200 176.257 176.094 -0.062 0.000 1.042 218 V CA 0.913 63.144 62.300 -0.115 0.000 1.000 218 V CB 0.050 31.769 31.823 -0.173 0.000 1.015 218 V HN 0.676 nan 8.190 nan 0.000 0.478 227 K N 0.265 120.721 120.400 0.093 0.000 2.142 227 K HA 0.670 4.990 4.320 -0.001 0.000 0.250 227 K C 0.213 176.895 176.600 0.136 0.000 1.148 227 K CA 0.108 56.447 56.287 0.088 0.000 1.040 227 K CB -0.991 31.535 32.500 0.043 0.000 1.569 227 K HN 0.787 nan 8.250 nan 0.000 0.361 228 F N 0.780 120.733 119.950 0.005 0.000 2.549 228 F HA 0.319 4.845 4.527 -0.001 0.000 0.275 228 F C 2.261 178.065 175.800 0.007 0.000 0.990 228 F CA 0.780 58.783 58.000 0.005 0.000 1.274 228 F CB 0.182 39.185 39.000 0.006 0.000 1.064 228 F HN 0.355 nan 8.300 nan 0.000 0.715 229 A N 1.347 124.101 122.820 -0.110 0.000 2.093 229 A HA -0.106 4.213 4.320 -0.001 0.000 0.222 229 A C -0.576 176.857 177.584 -0.252 0.000 1.162 229 A CA 1.847 53.756 52.037 -0.213 0.000 0.655 229 A CB -2.172 16.856 19.000 0.046 0.000 0.805 229 A HN 0.422 nan 8.150 nan 0.000 0.461 230 P HA -0.087 nan 4.420 nan 0.000 0.219 230 P C 1.427 178.606 177.300 -0.202 0.000 1.146 230 P CA 1.008 64.017 63.100 -0.152 0.000 0.808 230 P CB -0.047 31.594 31.700 -0.098 0.000 0.779 231 V N -1.319 118.400 119.914 -0.325 0.000 2.591 231 V HA -0.180 3.940 4.120 -0.001 0.000 0.249 231 V C 2.369 178.297 176.094 -0.276 0.000 1.053 231 V CA 1.513 63.640 62.300 -0.289 0.000 1.068 231 V CB -1.251 30.386 31.823 -0.311 0.000 0.689 231 V HN 0.198 nan 8.190 nan 0.000 0.462 232 C N -0.558 118.519 119.300 -0.371 0.000 2.457 232 C HA -0.064 4.396 4.460 -0.001 0.000 0.278 232 C C 2.730 177.645 174.990 -0.125 0.000 1.309 232 C CA 0.445 59.332 59.018 -0.220 0.000 1.735 232 C CB -0.722 26.898 27.740 -0.199 0.000 1.992 232 C HN 0.430 nan 8.230 nan 0.000 0.493 233 V N 1.354 121.196 119.914 -0.120 0.000 2.380 233 V HA -0.179 3.940 4.120 -0.001 0.000 0.251 233 V C 1.418 177.473 176.094 -0.065 0.000 1.063 233 V CA 1.344 63.599 62.300 -0.074 0.000 1.055 233 V CB -0.551 31.233 31.823 -0.065 0.000 0.657 233 V HN 0.503 nan 8.190 nan 0.000 0.455 243 R N 2.067 122.566 120.500 -0.002 0.000 2.153 243 R HA -0.209 4.131 4.340 -0.001 0.000 0.252 243 R C 1.471 177.774 176.300 0.006 0.000 1.158 243 R CA 2.511 58.613 56.100 0.003 0.000 0.975 243 R CB -1.115 29.187 30.300 0.003 0.000 0.871 243 R HN 0.823 nan 8.270 nan 0.000 0.450 244 E N -2.084 118.118 120.200 0.003 0.000 2.498 244 E HA 0.215 4.564 4.350 -0.001 0.000 0.203 244 E C 1.351 177.953 176.600 0.004 0.000 1.013 244 E CA 0.564 56.967 56.400 0.005 0.000 0.927 244 E CB 0.539 30.242 29.700 0.004 0.000 1.012 244 E HN 0.595 nan 8.360 nan 0.000 0.482 245 E N 1.030 121.230 120.200 -0.000 0.000 2.481 245 E HA 0.170 4.520 4.350 -0.001 0.000 0.198 245 E C 1.703 178.300 176.600 -0.005 0.000 1.027 245 E CA 0.594 56.992 56.400 -0.003 0.000 0.900 245 E CB 0.010 29.705 29.700 -0.008 0.000 0.993 245 E HN 0.184 nan 8.360 nan 0.000 0.482 246 V N -0.136 119.777 119.914 -0.001 0.000 2.436 246 V HA -0.073 4.047 4.120 -0.001 0.000 0.240 246 V C 2.539 178.648 176.094 0.024 0.000 1.040 246 V CA 1.015 63.317 62.300 0.002 0.000 1.052 246 V CB 0.179 32.003 31.823 0.002 0.000 0.707 246 V HN 0.408 nan 8.190 nan 0.000 0.469 247 V N 1.002 120.932 119.914 0.027 0.000 2.546 247 V HA -0.280 3.840 4.120 -0.001 0.000 0.254 247 V C 2.696 178.808 176.094 0.030 0.000 1.076 247 V CA 2.072 64.393 62.300 0.034 0.000 1.087 247 V CB -1.167 30.671 31.823 0.025 0.000 0.674 247 V HN 0.541 nan 8.190 nan 0.000 0.470 248 A N -0.304 122.527 122.820 0.019 0.000 1.825 248 A HA -0.228 4.091 4.320 -0.001 0.000 0.214 248 A C 2.422 180.018 177.584 0.020 0.000 1.206 248 A CA 2.515 54.561 52.037 0.016 0.000 0.609 248 A CB -1.124 17.880 19.000 0.007 0.000 0.851 248 A HN 0.557 nan 8.150 nan 0.000 0.445 249 Q N -0.083 119.724 119.800 0.012 0.000 2.112 249 Q HA -0.139 4.201 4.340 -0.001 0.000 0.206 249 Q C 2.121 178.140 176.000 0.032 0.000 0.987 249 Q CA 1.941 57.748 55.803 0.007 0.000 0.858 249 Q CB -1.189 27.539 28.738 -0.018 0.000 0.905 249 Q HN 0.697 nan 8.270 nan 0.000 0.420 250 L N -0.318 120.943 121.223 0.063 0.000 2.017 250 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 250 L C 3.086 180.017 176.870 0.101 0.000 1.073 250 L CA 1.157 56.080 54.840 0.138 0.000 0.745 250 L CB -0.997 41.177 42.059 0.191 0.000 0.894 250 L HN 0.564 nan 8.230 nan 0.000 0.432 251 A N 0.603 123.462 122.820 0.064 0.000 1.903 251 A HA -0.311 4.008 4.320 -0.001 0.000 0.219 251 A C 2.577 180.185 177.584 0.039 0.000 1.191 251 A CA 2.333 54.396 52.037 0.044 0.000 0.638 251 A CB -0.911 18.107 19.000 0.030 0.000 0.823 251 A HN 0.449 nan 8.150 nan 0.000 0.451 252 A N -0.079 122.762 122.820 0.035 0.000 1.971 252 A HA -0.201 4.119 4.320 -0.001 0.000 0.222 252 A C 1.938 179.541 177.584 0.033 0.000 1.182 252 A CA 1.790 53.844 52.037 0.028 0.000 0.649 252 A CB -0.812 18.201 19.000 0.022 0.000 0.818 252 A HN 0.601 nan 8.150 nan 0.000 0.458 253 I N -0.915 119.685 120.570 0.050 0.000 3.334 253 I HA 0.027 4.196 4.170 -0.001 0.000 0.282 253 I C 1.550 177.689 176.117 0.037 0.000 1.313 253 I CA 0.751 62.083 61.300 0.054 0.000 1.396 253 I CB -0.686 37.371 38.000 0.094 0.000 1.054 253 I HN 0.536 nan 8.210 nan 0.000 0.495 254 G N 1.287 110.103 108.800 0.028 0.000 2.131 254 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.201 254 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.201 254 G C -0.262 174.644 174.900 0.009 0.000 1.000 254 G CA -0.600 44.510 45.100 0.016 0.000 0.680 254 G HN 0.162 nan 8.290 nan 0.000 0.514 255 L N 1.071 122.302 121.223 0.013 0.000 2.272 255 L HA 0.666 5.005 4.340 -0.001 0.000 0.289 255 L C 0.717 177.589 176.870 0.003 0.000 1.032 255 L CA -0.702 54.138 54.840 -0.001 0.000 0.810 255 L CB 1.388 43.443 42.059 -0.006 0.000 1.205 255 L HN 0.192 nan 8.230 nan 0.000 0.422 256 E N 0.746 120.944 120.200 -0.004 0.000 2.435 256 E HA 0.001 4.350 4.350 -0.001 0.000 0.256 256 E C 1.204 177.804 176.600 0.000 0.000 1.245 256 E CA 0.523 56.923 56.400 -0.001 0.000 0.989 256 E CB 0.595 30.292 29.700 -0.005 0.000 0.983 256 E HN 0.532 nan 8.360 nan 0.000 0.480 257 S N 0.686 116.387 115.700 0.002 0.000 2.348 257 S HA -0.285 4.185 4.470 -0.001 0.000 0.221 257 S C 2.029 176.629 174.600 -0.001 0.000 1.033 257 S CA 2.096 60.299 58.200 0.004 0.000 1.010 257 S CB -0.929 62.274 63.200 0.005 0.000 0.891 257 S HN 0.602 nan 8.310 nan 0.000 0.442 258 N N 0.697 119.394 118.700 -0.004 0.000 2.103 258 N HA -0.217 4.523 4.740 -0.001 0.000 0.200 258 N C 1.977 177.478 175.510 -0.015 0.000 1.016 258 N CA 2.353 55.398 53.050 -0.008 0.000 0.890 258 N CB -1.482 36.999 38.487 -0.010 0.000 1.075 258 N HN 0.425 nan 8.380 nan 0.000 0.506 259 V N -0.169 119.731 119.914 -0.024 0.000 2.719 259 V HA -0.067 4.052 4.120 -0.001 0.000 0.252 259 V C 2.392 178.460 176.094 -0.043 0.000 1.065 259 V CA 1.535 63.809 62.300 -0.044 0.000 1.086 259 V CB -0.220 31.565 31.823 -0.064 0.000 0.700 259 V HN 0.560 nan 8.190 nan 0.000 0.467 260 V N 0.601 120.504 119.914 -0.017 0.000 2.343 260 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 260 V C 2.364 178.470 176.094 0.019 0.000 1.051 260 V CA 2.513 64.819 62.300 0.010 0.000 1.036 260 V CB -0.767 31.074 31.823 0.029 0.000 0.654 260 V HN 0.718 nan 8.190 nan 0.000 0.451 261 D N 0.726 121.132 120.400 0.010 0.000 2.117 261 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 261 D C 2.008 178.312 176.300 0.007 0.000 0.987 261 D CA 1.395 55.403 54.000 0.012 0.000 0.829 261 D CB -0.231 40.573 40.800 0.008 0.000 0.961 261 D HN 0.359 nan 8.370 nan 0.000 0.460 262 A N -0.558 122.257 122.820 -0.008 0.000 2.272 262 A HA -0.063 4.257 4.320 -0.001 0.000 0.213 262 A C 2.109 179.681 177.584 -0.020 0.000 1.183 262 A CA 0.846 52.873 52.037 -0.017 0.000 0.719 262 A CB -0.625 18.356 19.000 -0.032 0.000 0.771 262 A HN 0.428 nan 8.150 nan 0.000 0.484 263 I N -2.818 117.748 120.570 -0.007 0.000 2.962 263 I HA -0.077 4.093 4.170 -0.001 0.000 0.246 263 I C 2.427 178.578 176.117 0.055 0.000 1.091 263 I CA 0.935 62.251 61.300 0.027 0.000 1.469 263 I CB -0.765 37.276 38.000 0.068 0.000 1.324 263 I HN 0.132 nan 8.210 nan 0.000 0.461 264 T N 1.071 115.661 114.554 0.059 0.000 2.693 264 T HA -0.291 4.058 4.350 -0.001 0.000 0.263 264 T C 1.987 176.709 174.700 0.037 0.000 1.046 264 T CA 2.539 64.668 62.100 0.049 0.000 1.160 264 T CB -0.376 68.514 68.868 0.037 0.000 0.853 264 T HN 0.570 nan 8.240 nan 0.000 0.462 265 S N 0.859 116.578 115.700 0.031 0.000 2.357 265 S HA -0.143 4.326 4.470 -0.001 0.000 0.221 265 S C 2.347 176.970 174.600 0.038 0.000 1.031 265 S CA 1.759 59.976 58.200 0.029 0.000 0.982 265 S CB -1.224 61.989 63.200 0.022 0.000 0.853 265 S HN 0.781 nan 8.310 nan 0.000 0.458 266 T N 1.946 116.525 114.554 0.041 0.000 2.607 266 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 266 T C 1.725 176.464 174.700 0.064 0.000 1.049 266 T CA 1.481 63.615 62.100 0.057 0.000 1.162 266 T CB -1.159 67.739 68.868 0.050 0.000 0.863 266 T HN 0.164 nan 8.240 nan 0.000 0.424 267 L N 2.319 123.573 121.223 0.051 0.000 2.095 267 L HA -0.237 4.103 4.340 -0.001 0.000 0.229 267 L C 3.044 179.919 176.870 0.008 0.000 1.097 267 L CA 2.696 57.551 54.840 0.026 0.000 0.813 267 L CB -1.141 40.936 42.059 0.029 0.000 0.907 267 L HN 0.693 nan 8.230 nan 0.000 0.445 268 S N -2.220 113.493 115.700 0.022 0.000 2.501 268 S HA 0.127 4.597 4.470 -0.001 0.000 0.220 268 S C 0.874 175.497 174.600 0.038 0.000 0.997 268 S CA -0.313 57.896 58.200 0.016 0.000 0.919 268 S CB -0.549 62.660 63.200 0.015 0.000 0.778 268 S HN 0.253 nan 8.310 nan 0.000 0.523 269 L N 1.857 123.123 121.223 0.071 0.000 2.529 269 L HA 0.046 4.385 4.340 -0.001 0.000 0.287 269 L C 1.177 178.155 176.870 0.180 0.000 1.241 269 L CA -0.085 54.825 54.840 0.116 0.000 0.857 269 L CB 0.229 42.370 42.059 0.137 0.000 1.113 269 L HN 0.076 nan 8.230 nan 0.000 0.504 270 K N -0.407 120.101 120.400 0.179 0.000 2.413 270 K HA 0.154 4.473 4.320 -0.001 0.000 0.204 270 K C -0.025 176.770 176.600 0.326 0.000 1.041 270 K CA 0.290 56.713 56.287 0.226 0.000 1.082 270 K CB 0.768 33.337 32.500 0.115 0.000 0.871 270 K HN 0.922 nan 8.250 nan 0.000 0.535 271 T N -3.006 111.671 114.554 0.205 0.000 2.916 271 T HA 0.512 4.862 4.350 -0.001 0.000 0.305 271 T C 1.012 175.487 174.700 -0.375 0.000 1.119 271 T CA -0.788 61.303 62.100 -0.016 0.000 1.008 271 T CB 1.308 70.175 68.868 -0.001 0.000 1.129 271 T HN -0.065 nan 8.240 nan 0.000 0.480 272 I N 0.759 120.989 120.570 -0.567 0.000 2.286 272 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 272 I C 1.877 177.830 176.117 -0.273 0.000 1.115 272 I CA 1.301 62.257 61.300 -0.573 0.000 1.392 272 I CB -0.221 37.556 38.000 -0.371 0.000 1.065 272 I HN 0.707 nan 8.210 nan 0.000 0.418 273 D N 0.674 120.977 120.400 -0.162 0.000 2.123 273 D HA -0.225 4.415 4.640 -0.001 0.000 0.196 273 D C 2.017 178.269 176.300 -0.080 0.000 0.992 273 D CA 1.267 55.214 54.000 -0.089 0.000 0.833 273 D CB -0.197 40.574 40.800 -0.049 0.000 0.954 273 D HN 0.392 nan 8.370 nan 0.000 0.455 274 E N -0.239 119.911 120.200 -0.084 0.000 2.153 274 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 274 E C 1.978 178.541 176.600 -0.061 0.000 0.988 274 E CA 0.484 56.855 56.400 -0.048 0.000 0.811 274 E CB 0.193 29.886 29.700 -0.012 0.000 0.746 274 E HN 0.160 nan 8.360 nan 0.000 0.466 275 I N 0.216 120.710 120.570 -0.127 0.000 2.406 275 I HA -0.086 4.083 4.170 -0.001 0.000 0.249 275 I C 2.341 178.406 176.117 -0.087 0.000 1.122 275 I CA 0.897 62.129 61.300 -0.112 0.000 1.431 275 I CB -1.368 36.514 38.000 -0.198 0.000 1.087 275 I HN 0.066 nan 8.210 nan 0.000 0.424 276 A N 0.016 122.781 122.820 -0.091 0.000 1.969 276 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 276 A C 2.030 179.597 177.584 -0.029 0.000 1.169 276 A CA 0.776 52.782 52.037 -0.050 0.000 0.635 276 A CB -0.661 18.311 19.000 -0.047 0.000 0.810 276 A HN 0.477 nan 8.150 nan 0.000 0.445 277 Q N -0.890 118.891 119.800 -0.031 0.000 2.292 277 Q HA 0.113 4.453 4.340 -0.001 0.000 0.235 277 Q C 0.852 176.844 176.000 -0.013 0.000 0.910 277 Q CA 0.069 55.861 55.803 -0.017 0.000 0.952 277 Q CB -0.116 28.613 28.738 -0.016 0.000 1.089 277 Q HN 0.459 nan 8.270 nan 0.000 0.431 278 R N -2.463 118.028 120.500 -0.015 0.000 2.760 278 R HA 0.053 4.392 4.340 -0.001 0.000 0.065 278 R C 1.015 177.303 176.300 -0.020 0.000 0.816 278 R CA 1.108 57.198 56.100 -0.016 0.000 2.689 278 R CB -0.064 30.223 30.300 -0.021 0.000 1.401 278 R HN 0.180 nan 8.270 nan 0.000 0.503 279 I N 0.063 120.616 120.570 -0.029 0.000 4.327 279 I HA 0.493 4.662 4.170 -0.001 0.000 0.331 279 I C 0.659 176.799 176.117 0.039 0.000 1.348 279 I CA 0.608 61.887 61.300 -0.035 0.000 1.152 279 I CB 0.424 38.336 38.000 -0.147 0.000 1.151 279 I HN 0.282 nan 8.210 nan 0.000 0.410 280 G N 1.205 110.022 108.800 0.028 0.000 2.675 280 G HA2 0.050 4.010 3.960 -0.001 0.000 0.686 280 G HA3 0.050 4.010 3.960 -0.001 0.000 0.686 280 G C 0.235 175.160 174.900 0.041 0.000 1.215 280 G CA 0.488 45.615 45.100 0.045 0.000 0.777 280 G HN 1.545 nan 8.290 nan 0.000 0.638 281 E N 0.026 120.242 120.200 0.026 0.000 2.208 281 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 281 E C 1.734 178.355 176.600 0.036 0.000 0.988 281 E CA 1.648 58.060 56.400 0.020 0.000 0.828 281 E CB 0.089 29.795 29.700 0.010 0.000 0.763 281 E HN 0.526 nan 8.360 nan 0.000 0.478 282 E N 0.789 121.014 120.200 0.042 0.000 2.299 282 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 282 E C 0.046 176.678 176.600 0.052 0.000 0.998 282 E CA 0.148 56.567 56.400 0.033 0.000 0.851 282 E CB -0.137 29.570 29.700 0.010 0.000 0.795 282 E HN 0.391 nan 8.360 nan 0.000 0.492 283 H N 1.707 120.776 119.070 -0.002 0.000 2.897 283 H HA -0.025 4.531 4.556 -0.001 0.000 0.347 283 H C 1.006 176.337 175.328 0.005 0.000 1.068 283 H CA 0.860 56.908 56.048 0.001 0.000 1.426 283 H CB 0.923 30.685 29.762 -0.001 0.000 1.410 283 H HN 0.149 nan 8.280 nan 0.000 0.597 284 E N 3.239 123.541 120.200 0.170 0.000 2.095 284 E HA -0.326 4.023 4.350 -0.001 0.000 0.212 284 E C 2.023 178.741 176.600 0.195 0.000 1.044 284 E CA 2.115 58.617 56.400 0.171 0.000 0.857 284 E CB -0.108 29.679 29.700 0.144 0.000 0.764 284 E HN 0.794 nan 8.360 nan 0.000 0.462 285 A N 0.505 123.482 122.820 0.262 0.000 1.915 285 A HA -0.259 4.061 4.320 -0.001 0.000 0.220 285 A C 2.492 180.112 177.584 0.060 0.000 1.198 285 A CA 2.590 54.682 52.037 0.091 0.000 0.647 285 A CB -0.996 17.982 19.000 -0.037 0.000 0.825 285 A HN 0.317 nan 8.150 nan 0.000 0.456 286 V N -3.528 116.421 119.914 0.058 0.000 2.878 286 V HA 0.183 4.302 4.120 -0.001 0.000 0.250 286 V C 2.606 178.725 176.094 0.042 0.000 1.075 286 V CA 1.592 63.904 62.300 0.020 0.000 1.096 286 V CB -1.471 30.347 31.823 -0.008 0.000 0.724 286 V HN 0.620 nan 8.190 nan 0.000 0.467 287 R N 0.917 121.455 120.500 0.063 0.000 2.091 287 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 287 R C 2.017 178.359 176.300 0.070 0.000 1.136 287 R CA 2.121 58.256 56.100 0.058 0.000 0.959 287 R CB -1.457 28.875 30.300 0.054 0.000 0.856 287 R HN 0.776 nan 8.270 nan 0.000 0.437 288 E N 0.351 120.599 120.200 0.079 0.000 2.017 288 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 288 E C 2.256 178.933 176.600 0.127 0.000 0.997 288 E CA 1.326 57.784 56.400 0.096 0.000 0.804 288 E CB -0.226 29.522 29.700 0.080 0.000 0.757 288 E HN 0.468 nan 8.360 nan 0.000 0.448 289 L N 0.615 121.897 121.223 0.098 0.000 2.042 289 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 289 L C 2.553 179.520 176.870 0.162 0.000 1.076 289 L CA 1.350 56.262 54.840 0.120 0.000 0.749 289 L CB -0.252 41.841 42.059 0.057 0.000 0.893 289 L HN 0.045 nan 8.230 nan 0.000 0.432 290 R N -0.849 119.711 120.500 0.100 0.000 2.148 290 R HA -0.129 4.210 4.340 -0.001 0.000 0.223 290 R C 1.755 178.115 176.300 0.100 0.000 1.088 290 R CA 0.961 57.113 56.100 0.086 0.000 0.985 290 R CB -0.216 30.111 30.300 0.045 0.000 0.880 290 R HN 0.271 nan 8.270 nan 0.000 0.451 291 D N 0.073 120.541 120.400 0.113 0.000 2.194 291 D HA -0.130 4.509 4.640 -0.001 0.000 0.204 291 D C 1.394 177.766 176.300 0.120 0.000 0.964 291 D CA 0.681 54.740 54.000 0.098 0.000 0.846 291 D CB 0.087 40.941 40.800 0.090 0.000 0.962 291 D HN 0.066 nan 8.370 nan 0.000 0.490 292 F N 1.361 121.334 119.950 0.039 0.000 2.074 292 F HA -0.108 4.418 4.527 -0.001 0.000 0.293 292 F C 2.086 177.916 175.800 0.050 0.000 1.116 292 F CA 1.661 59.684 58.000 0.040 0.000 1.212 292 F CB -0.570 38.456 39.000 0.043 0.000 0.998 292 F HN -0.019 nan 8.300 nan 0.000 0.471 293 I N -0.455 120.271 120.570 0.261 0.000 2.113 293 I HA -0.320 3.850 4.170 -0.001 0.000 0.242 293 I C 2.150 178.274 176.117 0.011 0.000 1.064 293 I CA 2.316 63.700 61.300 0.139 0.000 1.320 293 I CB -1.901 36.212 38.000 0.188 0.000 1.028 293 I HN 0.124 nan 8.210 nan 0.000 0.406 294 T N 0.213 114.784 114.554 0.028 0.000 2.665 294 T HA -0.245 4.104 4.350 -0.001 0.000 0.268 294 T C 1.928 176.612 174.700 -0.025 0.000 1.035 294 T CA 2.122 64.228 62.100 0.010 0.000 1.151 294 T CB -0.471 68.410 68.868 0.022 0.000 0.862 294 T HN 0.517 nan 8.240 nan 0.000 0.438 295 Q N -0.119 119.642 119.800 -0.066 0.000 2.050 295 Q HA -0.060 4.280 4.340 -0.001 0.000 0.202 295 Q C 2.453 178.384 176.000 -0.114 0.000 0.980 295 Q CA 1.068 56.816 55.803 -0.090 0.000 0.840 295 Q CB -0.253 28.412 28.738 -0.121 0.000 0.898 295 Q HN 0.377 nan 8.270 nan 0.000 0.424 296 I N 1.187 121.601 120.570 -0.260 0.000 2.264 296 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 296 I C 1.984 178.103 176.117 0.004 0.000 1.111 296 I CA 1.596 62.780 61.300 -0.194 0.000 1.382 296 I CB -0.775 37.001 38.000 -0.372 0.000 1.060 296 I HN 0.306 nan 8.210 nan 0.000 0.418 297 E N 0.514 120.717 120.200 0.006 0.000 2.072 297 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 297 E C 2.331 178.940 176.600 0.014 0.000 0.985 297 E CA 1.338 57.762 56.400 0.041 0.000 0.801 297 E CB -0.119 29.606 29.700 0.042 0.000 0.750 297 E HN 0.485 nan 8.360 nan 0.000 0.452 298 A N 0.529 123.351 122.820 0.003 0.000 1.908 298 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 298 A C 2.026 179.596 177.584 -0.023 0.000 1.181 298 A CA 1.490 53.520 52.037 -0.011 0.000 0.627 298 A CB -0.831 18.166 19.000 -0.005 0.000 0.818 298 A HN 0.438 nan 8.150 nan 0.000 0.445 299 Y N -0.319 119.912 120.300 -0.114 0.000 2.352 299 Y HA 0.177 4.727 4.550 -0.001 0.000 0.292 299 Y C 1.583 177.327 175.900 -0.260 0.000 1.136 299 Y CA 1.466 59.473 58.100 -0.155 0.000 1.227 299 Y CB 0.028 38.420 38.460 -0.113 0.000 0.991 299 Y HN 0.528 nan 8.280 nan 0.000 0.545 300 G N -1.525 107.207 108.800 -0.113 0.000 2.141 300 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.164 300 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.164 300 G C -0.077 174.654 174.900 -0.281 0.000 1.009 300 G CA -0.076 44.885 45.100 -0.232 0.000 0.677 300 G HN 0.232 nan 8.290 nan 0.000 0.508 301 F N 1.739 121.734 119.950 0.075 0.000 2.923 301 F HA 0.454 4.980 4.527 -0.001 0.000 0.314 301 F C 1.946 177.867 175.800 0.201 0.000 1.196 301 F CA -0.365 57.657 58.000 0.037 0.000 1.320 301 F CB 0.474 39.363 39.000 -0.185 0.000 0.953 301 F HN 0.144 nan 8.300 nan 0.000 0.505 302 G N -0.010 108.979 108.800 0.314 0.000 2.421 302 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 302 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 302 G C 1.335 176.420 174.900 0.308 0.000 1.171 302 G CA 0.841 46.095 45.100 0.257 0.000 0.775 302 G HN 0.194 nan 8.290 nan 0.000 0.543 303 D N -0.313 120.298 120.400 0.352 0.000 2.350 303 D HA -0.041 4.598 4.640 -0.001 0.000 0.216 303 D C 1.782 178.222 176.300 0.234 0.000 0.968 303 D CA 0.412 54.564 54.000 0.253 0.000 0.894 303 D CB -0.126 40.781 40.800 0.178 0.000 0.909 303 D HN 0.559 nan 8.370 nan 0.000 0.520 304 W N 0.846 122.246 121.300 0.168 0.000 2.539 304 W HA 0.079 4.739 4.660 -0.001 0.000 0.281 304 W C 0.937 177.546 176.519 0.150 0.000 1.220 304 W CA 0.055 57.477 57.345 0.128 0.000 1.332 304 W CB -0.600 28.915 29.460 0.091 0.000 1.095 304 W HN -0.252 nan 8.180 nan 0.000 0.571 305 V N 0.680 120.834 119.914 0.400 0.000 2.607 305 V HA 0.546 4.666 4.120 -0.001 0.000 0.289 305 V C -0.411 175.856 176.094 0.289 0.000 1.053 305 V CA -1.064 61.441 62.300 0.340 0.000 0.996 305 V CB 1.823 33.868 31.823 0.370 0.000 0.995 305 V HN 0.055 nan 8.190 nan 0.000 0.476 306 I N 4.746 125.473 120.570 0.263 0.000 2.607 306 I HA 0.470 4.639 4.170 -0.001 0.000 0.290 306 I C -1.085 175.133 176.117 0.168 0.000 1.129 306 I CA -0.876 60.554 61.300 0.217 0.000 1.042 306 I CB 1.913 40.040 38.000 0.211 0.000 1.242 306 I HN 0.868 nan 8.210 nan 0.000 0.421 307 F N 7.806 127.793 119.950 0.062 0.000 2.443 307 F HA 0.390 4.916 4.527 -0.001 0.000 0.353 307 F C -0.370 175.421 175.800 -0.015 0.000 1.101 307 F CA 0.452 58.464 58.000 0.019 0.000 1.226 307 F CB 0.541 39.556 39.000 0.025 0.000 1.140 307 F HN 0.393 nan 8.300 nan 0.000 0.557 308 D N 4.787 124.579 120.400 -1.014 0.000 2.365 308 D HA 0.243 4.882 4.640 -0.001 0.000 0.235 308 D C 0.287 176.091 176.300 -0.827 0.000 1.368 308 D CA -0.051 53.515 54.000 -0.723 0.000 1.001 308 D CB 1.647 42.204 40.800 -0.405 0.000 1.364 308 D HN 0.709 nan 8.370 nan 0.000 0.577 309 A N 2.292 124.677 122.820 -0.725 0.000 2.131 309 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 309 A C 1.814 179.280 177.584 -0.195 0.000 1.158 309 A CA 1.785 53.608 52.037 -0.357 0.000 0.665 309 A CB -0.227 18.765 19.000 -0.014 0.000 0.795 309 A HN 0.515 nan 8.150 nan 0.000 0.460 310 S N -0.790 114.796 115.700 -0.189 0.000 2.603 310 S HA 0.150 4.619 4.470 -0.001 0.000 0.220 310 S C 0.338 174.856 174.600 -0.136 0.000 0.967 310 S CA 0.110 58.235 58.200 -0.125 0.000 0.920 310 S CB -0.570 62.568 63.200 -0.103 0.000 0.773 310 S HN 0.107 nan 8.310 nan 0.000 0.529 311 V N 3.484 123.287 119.914 -0.184 0.000 2.377 311 V HA 0.125 4.245 4.120 -0.001 0.000 0.254 311 V C 0.970 177.010 176.094 -0.091 0.000 1.060 311 V CA 0.275 62.484 62.300 -0.152 0.000 1.068 311 V CB 0.335 32.042 31.823 -0.194 0.000 1.113 311 V HN 0.583 nan 8.190 nan 0.000 0.484 312 V N 2.595 122.478 119.914 -0.051 0.000 3.253 312 V HA 0.416 4.536 4.120 -0.001 0.000 0.320 312 V C 0.780 176.891 176.094 0.027 0.000 1.442 312 V CA -0.634 61.661 62.300 -0.009 0.000 1.097 312 V CB -0.019 31.790 31.823 -0.024 0.000 1.008 312 V HN 0.620 nan 8.190 nan 0.000 0.463 313 R N 2.728 123.249 120.500 0.035 0.000 2.474 313 R HA 0.443 4.783 4.340 -0.001 0.000 0.339 313 R C 1.249 177.642 176.300 0.156 0.000 1.033 313 R CA 1.175 57.313 56.100 0.063 0.000 0.997 313 R CB -0.686 29.644 30.300 0.049 0.000 0.963 313 R HN 1.089 nan 8.270 nan 0.000 0.438 314 G N 4.399 113.249 108.800 0.083 0.000 2.359 314 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.298 314 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.298 314 G C 0.328 175.337 174.900 0.182 0.000 1.030 314 G CA 0.375 45.518 45.100 0.071 0.000 1.149 314 G HN 0.672 nan 8.290 nan 0.000 0.512 315 L N -0.398 120.927 121.223 0.170 0.000 2.492 315 L HA 0.477 4.817 4.340 -0.001 0.000 0.223 315 L C 2.628 179.588 176.870 0.150 0.000 1.132 315 L CA 1.804 56.774 54.840 0.217 0.000 0.850 315 L CB -0.043 42.097 42.059 0.135 0.000 0.966 315 L HN 0.523 nan 8.230 nan 0.000 0.454 316 A N -0.727 122.149 122.820 0.093 0.000 2.066 316 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 316 A C 1.966 179.603 177.584 0.089 0.000 1.157 316 A CA 1.450 53.531 52.037 0.073 0.000 0.670 316 A CB -0.640 18.379 19.000 0.032 0.000 0.804 316 A HN 0.704 nan 8.150 nan 0.000 0.453 317 Y N -1.902 118.336 120.300 -0.104 0.000 2.458 317 Y HA 0.400 4.949 4.550 -0.001 0.000 0.254 317 Y C 0.175 175.966 175.900 -0.181 0.000 1.120 317 Y CA -0.852 57.135 58.100 -0.188 0.000 1.282 317 Y CB 0.020 38.307 38.460 -0.288 0.000 1.109 317 Y HN 0.245 nan 8.280 nan 0.000 0.526 318 Y N -0.401 119.899 120.300 0.001 0.000 2.458 318 Y HA 0.331 4.880 4.550 -0.001 0.000 0.322 318 Y C 1.292 177.178 175.900 -0.023 0.000 1.259 318 Y CA -0.129 57.940 58.100 -0.052 0.000 1.302 318 Y CB 1.769 40.220 38.460 -0.016 0.000 1.314 318 Y HN -0.146 nan 8.280 nan 0.000 0.509 319 T N -0.900 113.758 114.554 0.174 0.000 3.176 319 T HA 0.200 4.549 4.350 -0.001 0.000 0.259 319 T C 0.825 175.563 174.700 0.064 0.000 0.978 319 T CA 0.489 62.643 62.100 0.090 0.000 1.050 319 T CB 0.161 69.068 68.868 0.064 0.000 1.136 319 T HN 0.871 nan 8.240 nan 0.000 0.465 320 G N 0.959 109.781 108.800 0.037 0.000 3.434 320 G HA2 0.563 4.523 3.960 -0.001 0.000 0.192 320 G HA3 0.563 4.523 3.960 -0.001 0.000 0.192 320 G C -0.230 174.657 174.900 -0.022 0.000 1.704 320 G CA -0.608 44.499 45.100 0.012 0.000 0.936 320 G HN 0.355 nan 8.290 nan 0.000 0.623 321 I N 1.167 121.706 120.570 -0.052 0.000 2.575 321 I HA 0.302 4.472 4.170 -0.001 0.000 0.285 321 I C 0.529 176.532 176.117 -0.191 0.000 1.085 321 I CA -0.399 60.841 61.300 -0.099 0.000 1.403 321 I CB 1.431 39.353 38.000 -0.130 0.000 1.409 321 I HN 0.213 nan 8.210 nan 0.000 0.557 322 V N 4.169 123.938 119.914 -0.243 0.000 2.994 322 V HA 0.775 4.894 4.120 -0.001 0.000 0.318 322 V C -0.700 175.263 176.094 -0.218 0.000 1.085 322 V CA -0.610 61.412 62.300 -0.463 0.000 0.998 322 V CB 1.757 33.271 31.823 -0.514 0.000 1.063 322 V HN 0.674 nan 8.190 nan 0.000 0.447 323 F N -1.009 118.754 119.950 -0.313 0.000 2.686 323 F HA 0.911 5.438 4.527 -0.001 0.000 0.311 323 F C -0.752 174.959 175.800 -0.149 0.000 1.128 323 F CA -0.853 57.020 58.000 -0.212 0.000 0.946 323 F CB 1.907 40.798 39.000 -0.181 0.000 1.336 323 F HN 0.811 nan 8.300 nan 0.000 0.457 324 E N 0.623 120.882 120.200 0.098 0.000 2.321 324 E HA 0.528 4.877 4.350 -0.001 0.000 0.281 324 E C -0.896 175.789 176.600 0.142 0.000 0.910 324 E CA -0.871 55.551 56.400 0.037 0.000 0.770 324 E CB 2.096 31.767 29.700 -0.048 0.000 1.225 324 E HN 1.166 nan 8.360 nan 0.000 0.417 325 G N 2.585 111.456 108.800 0.118 0.000 2.503 325 G HA2 0.534 4.493 3.960 -0.001 0.000 0.257 325 G HA3 0.534 4.493 3.960 -0.001 0.000 0.257 325 G C -0.816 174.263 174.900 0.299 0.000 1.214 325 G CA -0.080 45.126 45.100 0.177 0.000 0.839 325 G HN 0.415 nan 8.290 nan 0.000 0.559 326 F N -0.257 119.701 119.950 0.013 0.000 2.703 326 F HA 0.419 4.945 4.527 -0.001 0.000 0.308 326 F C -0.935 174.893 175.800 0.046 0.000 1.126 326 F CA -2.266 55.749 58.000 0.027 0.000 0.959 326 F CB 0.983 39.994 39.000 0.018 0.000 1.297 326 F HN 0.578 nan 8.300 nan 0.000 0.441 327 D N 2.299 122.654 120.400 -0.075 0.000 2.304 327 D HA 0.238 4.877 4.640 -0.001 0.000 0.250 327 D C 0.236 176.389 176.300 -0.244 0.000 1.107 327 D CA -0.497 53.411 54.000 -0.153 0.000 0.885 327 D CB 1.908 42.796 40.800 0.146 0.000 1.192 327 D HN 0.814 nan 8.370 nan 0.000 0.436 328 R N 1.576 121.881 120.500 -0.325 0.000 2.148 328 R HA -0.062 4.278 4.340 -0.001 0.000 0.223 328 R C 0.523 176.814 176.300 -0.015 0.000 1.088 328 R CA 0.694 56.676 56.100 -0.197 0.000 0.985 328 R CB -0.031 30.140 30.300 -0.215 0.000 0.880 328 R HN 0.483 nan 8.270 nan 0.000 0.451 329 D N -0.036 120.349 120.400 -0.026 0.000 2.371 329 D HA 0.008 4.648 4.640 -0.001 0.000 0.221 329 D C 1.077 177.370 176.300 -0.012 0.000 0.986 329 D CA 1.052 55.042 54.000 -0.016 0.000 0.899 329 D CB -0.013 40.769 40.800 -0.030 0.000 0.902 329 D HN 0.424 nan 8.370 nan 0.000 0.530 330 G N 0.728 109.544 108.800 0.027 0.000 2.176 330 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.252 330 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.252 330 G C 1.054 175.919 174.900 -0.058 0.000 1.024 330 G CA 0.375 45.497 45.100 0.037 0.000 0.755 330 G HN 0.231 nan 8.290 nan 0.000 0.507 331 N N -0.596 118.002 118.700 -0.169 0.000 2.305 331 N HA 0.164 4.903 4.740 -0.001 0.000 0.179 331 N C 0.798 176.012 175.510 -0.493 0.000 1.019 331 N CA 0.852 53.639 53.050 -0.437 0.000 0.869 331 N CB -0.005 38.016 38.487 -0.775 0.000 1.000 331 N HN 0.471 nan 8.380 nan 0.000 0.431 332 F N 0.617 120.583 119.950 0.026 0.000 2.497 332 F HA 0.604 5.130 4.527 -0.001 0.000 0.331 332 F C 1.424 177.241 175.800 0.029 0.000 1.060 332 F CA -1.091 56.922 58.000 0.022 0.000 0.989 332 F CB 0.431 39.442 39.000 0.020 0.000 1.245 332 F HN -0.152 nan 8.300 nan 0.000 0.486 333 R N 0.721 121.360 120.500 0.231 0.000 2.840 333 R HA 0.634 4.973 4.340 -0.001 0.000 0.282 333 R C 0.034 176.404 176.300 0.117 0.000 1.133 333 R CA -0.147 56.027 56.100 0.124 0.000 1.208 333 R CB -0.832 29.512 30.300 0.074 0.000 1.160 333 R HN 1.036 nan 8.270 nan 0.000 0.576 334 A N 0.046 122.903 122.820 0.062 0.000 2.540 334 A HA 0.382 4.702 4.320 -0.001 0.000 0.239 334 A C 1.305 178.878 177.584 -0.017 0.000 1.061 334 A CA -0.284 51.780 52.037 0.044 0.000 0.758 334 A CB 0.132 19.137 19.000 0.010 0.000 0.991 334 A HN 0.704 nan 8.150 nan 0.000 0.502 335 L N 2.271 123.465 121.223 -0.048 0.000 1.988 335 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 335 L C 1.297 177.916 176.870 -0.418 0.000 1.071 335 L CA 1.900 56.611 54.840 -0.215 0.000 0.744 335 L CB -1.290 40.648 42.059 -0.202 0.000 0.893 335 L HN 0.969 nan 8.230 nan 0.000 0.433 336 C N -2.897 116.194 119.300 -0.349 0.000 2.994 336 C HA 0.900 5.359 4.460 -0.001 0.000 0.304 336 C C 0.052 174.993 174.990 -0.082 0.000 1.273 336 C CA -0.583 58.253 59.018 -0.304 0.000 1.537 336 C CB 1.024 28.498 27.740 -0.443 0.000 2.001 336 C HN 0.445 nan 8.230 nan 0.000 0.471 337 G N 0.006 108.808 108.800 0.003 0.000 2.711 337 G HA2 0.798 4.758 3.960 -0.001 0.000 0.288 337 G HA3 0.798 4.758 3.960 -0.001 0.000 0.288 337 G C -0.543 174.336 174.900 -0.036 0.000 1.451 337 G CA 0.232 45.310 45.100 -0.035 0.000 1.186 337 G HN 1.742 nan 8.290 nan 0.000 0.560 338 G N -0.572 107.931 108.800 -0.495 0.000 2.706 338 G HA2 1.083 5.042 3.960 -0.001 0.000 0.307 338 G HA3 1.083 5.042 3.960 -0.001 0.000 0.307 338 G C -0.231 173.801 174.900 -1.446 0.000 1.307 338 G CA -0.026 44.699 45.100 -0.625 0.000 0.790 338 G HN 1.901 nan 8.290 nan 0.000 0.503 339 G N -1.317 106.870 108.800 -1.022 0.000 2.324 339 G HA2 0.506 4.465 3.960 -0.001 0.000 0.293 339 G HA3 0.506 4.465 3.960 -0.001 0.000 0.293 339 G C -1.325 173.285 174.900 -0.483 0.000 1.297 339 G CA -0.412 44.160 45.100 -0.881 0.000 0.853 339 G HN 0.804 nan 8.290 nan 0.000 0.535 340 R N -0.434 119.884 120.500 -0.304 0.000 2.221 340 R HA 0.572 4.912 4.340 -0.001 0.000 0.327 340 R C -0.971 175.255 176.300 -0.124 0.000 1.033 340 R CA -0.644 55.307 56.100 -0.248 0.000 0.887 340 R CB 0.270 30.516 30.300 -0.090 0.000 1.057 340 R HN 0.693 nan 8.270 nan 0.000 0.455 341 Y N 2.954 123.281 120.300 0.044 0.000 2.863 341 Y HA 0.347 4.896 4.550 -0.002 0.000 0.348 341 Y C -0.123 175.742 175.900 -0.059 0.000 1.028 341 Y CA -1.684 56.374 58.100 -0.070 0.000 1.213 341 Y CB 0.654 38.924 38.460 -0.316 0.000 1.120 341 Y HN 0.548 nan 8.280 nan 0.000 0.598 342 D N 1.113 121.572 120.400 0.097 0.000 2.182 342 D HA -0.172 4.468 4.640 -0.001 0.000 0.201 342 D C 0.588 176.925 176.300 0.062 0.000 0.986 342 D CA 1.462 55.502 54.000 0.067 0.000 0.847 342 D CB 0.082 40.904 40.800 0.038 0.000 0.942 342 D HN 0.531 nan 8.370 nan 0.000 0.467 343 N N 0.470 119.199 118.700 0.048 0.000 2.421 343 N HA 0.000 4.740 4.740 -0.001 0.000 0.201 343 N C 1.447 176.963 175.510 0.009 0.000 1.198 343 N CA -0.115 52.946 53.050 0.017 0.000 0.838 343 N CB 0.080 38.565 38.487 -0.003 0.000 1.011 343 N HN 0.121 nan 8.380 nan 0.000 0.463 344 L N 0.566 121.813 121.223 0.040 0.000 1.970 344 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 344 L C 1.687 178.630 176.870 0.122 0.000 1.071 344 L CA 1.723 56.576 54.840 0.023 0.000 0.751 344 L CB -0.551 41.497 42.059 -0.018 0.000 0.889 344 L HN 0.174 nan 8.230 nan 0.000 0.432 345 L N -0.960 120.315 121.223 0.087 0.000 2.093 345 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 345 L C 2.492 179.412 176.870 0.083 0.000 1.085 345 L CA 1.632 56.528 54.840 0.093 0.000 0.755 345 L CB -1.316 40.757 42.059 0.022 0.000 0.904 345 L HN 0.521 nan 8.230 nan 0.000 0.435 346 T N -4.371 110.203 114.554 0.034 0.000 2.833 346 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 346 T C 1.802 176.481 174.700 -0.035 0.000 1.054 346 T CA 1.630 63.732 62.100 0.003 0.000 1.135 346 T CB -0.725 68.138 68.868 -0.007 0.000 0.869 346 T HN 0.186 nan 8.240 nan 0.000 0.466 347 T N 1.338 115.845 114.554 -0.078 0.000 2.653 347 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 347 T C 1.028 175.500 174.700 -0.379 0.000 1.035 347 T CA 1.739 63.674 62.100 -0.275 0.000 1.154 347 T CB -0.617 67.964 68.868 -0.479 0.000 0.862 347 T HN 0.662 nan 8.240 nan 0.000 0.441 348 Y N 0.397 120.667 120.300 -0.051 0.000 2.495 348 Y HA 0.432 4.981 4.550 -0.002 0.000 0.293 348 Y C 1.732 177.602 175.900 -0.049 0.000 1.186 348 Y CA -0.119 57.946 58.100 -0.059 0.000 1.266 348 Y CB 0.026 38.442 38.460 -0.074 0.000 1.101 348 Y HN 0.348 nan 8.280 nan 0.000 0.517 349 G N -0.470 108.353 108.800 0.038 0.000 2.163 349 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.213 349 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.213 349 G C 0.212 175.122 174.900 0.017 0.000 0.991 349 G CA 0.046 45.156 45.100 0.016 0.000 0.653 349 G HN 0.292 nan 8.290 nan 0.000 0.518 350 S N 1.460 117.176 115.700 0.027 0.000 2.537 350 S HA 0.424 4.893 4.470 -0.001 0.000 0.286 350 S C 0.360 174.961 174.600 0.003 0.000 1.299 350 S CA -0.056 58.151 58.200 0.013 0.000 1.067 350 S CB 1.135 64.343 63.200 0.014 0.000 0.864 350 S HN 0.254 nan 8.310 nan 0.000 0.494 351 P HA 0.024 nan 4.420 nan 0.000 0.218 351 P C 0.467 177.765 177.300 -0.004 0.000 1.152 351 P CA 0.791 63.889 63.100 -0.003 0.000 0.826 351 P CB -0.128 31.570 31.700 -0.004 0.000 0.790 352 T N 0.111 114.662 114.554 -0.005 0.000 2.758 352 T HA 0.608 4.958 4.350 -0.001 0.000 0.285 352 T C -0.341 174.357 174.700 -0.004 0.000 0.981 352 T CA -0.761 61.336 62.100 -0.005 0.000 0.965 352 T CB 0.098 68.961 68.868 -0.008 0.000 0.927 352 T HN 0.088 nan 8.240 nan 0.000 0.448 353 A N 4.681 127.500 122.820 -0.001 0.000 2.488 353 A HA 0.553 4.873 4.320 -0.001 0.000 0.249 353 A C -0.145 177.439 177.584 -0.000 0.000 1.083 353 A CA -0.265 51.774 52.037 0.003 0.000 0.768 353 A CB 0.080 19.084 19.000 0.007 0.000 1.017 353 A HN 0.770 nan 8.150 nan 0.000 0.496 354 V N 5.865 125.780 119.914 0.000 0.000 2.531 354 V HA 0.385 4.504 4.120 -0.001 0.000 0.301 354 V C -2.235 173.861 176.094 0.002 0.000 1.034 354 V CA -1.586 60.709 62.300 -0.010 0.000 0.865 354 V CB 1.795 33.599 31.823 -0.031 0.000 0.995 354 V HN 0.874 nan 8.190 nan 0.000 0.424 355 P HA 0.185 nan 4.420 nan 0.000 0.265 355 P C -0.765 176.540 177.300 0.009 0.000 1.193 355 P CA -0.027 63.078 63.100 0.008 0.000 0.765 355 P CB 0.589 32.290 31.700 0.002 0.000 0.823 356 C N 2.883 122.197 119.300 0.022 0.000 2.608 356 C HA 0.542 5.002 4.460 -0.001 0.000 0.325 356 C C -0.169 174.718 174.990 -0.171 0.000 1.147 356 C CA -0.334 58.698 59.018 0.022 0.000 1.359 356 C CB 1.606 29.495 27.740 0.248 0.000 1.912 356 C HN 0.378 nan 8.230 nan 0.000 0.466 357 V N 2.217 122.032 119.914 -0.166 0.000 2.962 357 V HA 1.056 5.176 4.120 -0.001 0.000 0.313 357 V C 0.290 176.306 176.094 -0.130 0.000 1.099 357 V CA -0.055 62.079 62.300 -0.276 0.000 0.971 357 V CB 1.873 33.669 31.823 -0.044 0.000 1.028 357 V HN 1.246 nan 8.190 nan 0.000 0.430 358 G N 1.607 110.326 108.800 -0.135 0.000 2.495 358 G HA2 0.766 4.725 3.960 -0.001 0.000 0.294 358 G HA3 0.766 4.725 3.960 -0.001 0.000 0.294 358 G C -1.817 173.179 174.900 0.160 0.000 1.397 358 G CA -0.387 44.747 45.100 0.057 0.000 0.790 358 G HN 1.251 nan 8.290 nan 0.000 0.486 359 F N -1.549 118.446 119.950 0.075 0.000 2.645 359 F HA 0.869 5.396 4.527 -0.001 0.000 0.310 359 F C -0.044 175.762 175.800 0.011 0.000 1.102 359 F CA -1.117 56.901 58.000 0.030 0.000 0.952 359 F CB 1.569 40.633 39.000 0.107 0.000 1.326 359 F HN 0.875 nan 8.300 nan 0.000 0.456 360 G N 0.911 109.893 108.800 0.302 0.000 2.416 360 G HA2 0.577 4.537 3.960 -0.001 0.000 0.324 360 G HA3 0.577 4.537 3.960 -0.001 0.000 0.324 360 G C -2.340 172.764 174.900 0.340 0.000 1.194 360 G CA -0.676 44.557 45.100 0.222 0.000 0.922 360 G HN 0.775 nan 8.290 nan 0.000 0.467 361 F N 3.132 123.192 119.950 0.184 0.000 2.691 361 F HA 0.485 5.011 4.527 -0.001 0.000 0.371 361 F C 0.913 176.822 175.800 0.181 0.000 1.159 361 F CA -0.762 57.377 58.000 0.230 0.000 1.174 361 F CB 0.969 40.187 39.000 0.364 0.000 1.419 361 F HN 0.710 nan 8.300 nan 0.000 0.514 362 G N 2.350 111.315 108.800 0.275 0.000 2.732 362 G HA2 0.009 3.968 3.960 -0.001 0.000 0.244 362 G HA3 0.009 3.968 3.960 -0.001 0.000 0.244 362 G C 0.406 175.579 174.900 0.455 0.000 1.226 362 G CA 0.066 45.347 45.100 0.301 0.000 0.860 362 G HN 0.697 nan 8.290 nan 0.000 0.583 363 D N -1.899 118.773 120.400 0.452 0.000 2.395 363 D HA -0.014 4.625 4.640 -0.001 0.000 0.213 363 D C 1.589 178.089 176.300 0.332 0.000 1.110 363 D CA 0.101 54.405 54.000 0.507 0.000 0.835 363 D CB -0.253 40.932 40.800 0.641 0.000 0.965 363 D HN 0.266 nan 8.370 nan 0.000 0.505 364 C N -0.475 118.958 119.300 0.221 0.000 2.519 364 C HA 0.202 4.661 4.460 -0.001 0.000 0.297 364 C C 2.438 177.454 174.990 0.043 0.000 1.414 364 C CA 0.508 59.600 59.018 0.122 0.000 1.893 364 C CB -0.577 27.210 27.740 0.077 0.000 2.134 364 C HN 0.133 nan 8.230 nan 0.000 0.580 365 V N 3.670 123.590 119.914 0.009 0.000 2.343 365 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 365 V C 2.510 178.517 176.094 -0.145 0.000 1.051 365 V CA 2.302 64.553 62.300 -0.081 0.000 1.036 365 V CB -0.776 31.012 31.823 -0.059 0.000 0.654 365 V HN 0.578 nan 8.190 nan 0.000 0.451 366 I N 0.004 120.571 120.570 -0.004 0.000 2.264 366 I HA -0.177 3.992 4.170 -0.001 0.000 0.248 366 I C 2.449 178.570 176.117 0.007 0.000 1.111 366 I CA 1.357 62.693 61.300 0.060 0.000 1.382 366 I CB -1.781 36.421 38.000 0.336 0.000 1.060 366 I HN 0.179 nan 8.210 nan 0.000 0.418 367 V N 1.438 121.366 119.914 0.024 0.000 2.237 367 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 367 V C 2.613 178.647 176.094 -0.099 0.000 1.046 367 V CA 1.826 64.128 62.300 0.004 0.000 1.007 367 V CB -0.697 31.155 31.823 0.049 0.000 0.638 367 V HN 0.387 nan 8.190 nan 0.000 0.445 368 E N -0.289 119.798 120.200 -0.188 0.000 2.108 368 E HA -0.334 4.016 4.350 -0.001 0.000 0.203 368 E C 2.110 178.431 176.600 -0.464 0.000 1.022 368 E CA 1.957 58.167 56.400 -0.317 0.000 0.823 368 E CB -0.349 29.072 29.700 -0.466 0.000 0.744 368 E HN 0.401 nan 8.360 nan 0.000 0.456 369 L N 0.940 121.772 121.223 -0.652 0.000 1.976 369 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 369 L C 2.210 179.016 176.870 -0.107 0.000 1.071 369 L CA 1.581 56.160 54.840 -0.435 0.000 0.746 369 L CB -0.458 41.411 42.059 -0.317 0.000 0.890 369 L HN 0.122 nan 8.230 nan 0.000 0.432 370 L N -0.278 120.907 121.223 -0.064 0.000 2.189 370 L HA -0.247 4.092 4.340 -0.001 0.000 0.214 370 L C 2.258 179.127 176.870 -0.001 0.000 1.097 370 L CA 1.434 56.275 54.840 0.001 0.000 0.764 370 L CB -0.773 41.306 42.059 0.034 0.000 0.900 370 L HN 0.462 nan 8.230 nan 0.000 0.436 371 N N 0.019 118.708 118.700 -0.018 0.000 2.080 371 N HA -0.187 4.553 4.740 -0.001 0.000 0.189 371 N C 2.066 177.597 175.510 0.036 0.000 1.036 371 N CA 1.725 54.777 53.050 0.003 0.000 0.846 371 N CB -0.029 38.458 38.487 0.001 0.000 1.015 371 N HN 0.342 nan 8.380 nan 0.000 0.423 372 E N 0.316 120.561 120.200 0.074 0.000 2.038 372 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 372 E C 1.958 178.607 176.600 0.081 0.000 1.000 372 E CA 2.137 58.614 56.400 0.127 0.000 0.803 372 E CB -1.549 28.317 29.700 0.277 0.000 0.750 372 E HN 0.655 nan 8.360 nan 0.000 0.448 373 K N 0.635 121.076 120.400 0.068 0.000 2.569 373 K HA 0.152 4.471 4.320 -0.001 0.000 0.193 373 K C 0.936 177.553 176.600 0.029 0.000 1.026 373 K CA 0.722 57.036 56.287 0.045 0.000 1.093 373 K CB -1.065 31.459 32.500 0.040 0.000 0.849 373 K HN 0.536 nan 8.250 nan 0.000 0.509 374 K N -0.714 119.701 120.400 0.025 0.000 3.148 374 K HA -0.171 4.149 4.320 -0.001 0.000 0.267 374 K C 0.303 176.906 176.600 0.004 0.000 0.996 374 K CA 0.835 57.129 56.287 0.011 0.000 0.737 374 K CB -1.955 30.552 32.500 0.011 0.000 1.308 374 K HN 0.495 nan 8.250 nan 0.000 0.470 375 L N -0.129 121.097 121.223 0.006 0.000 2.858 375 L HA 0.229 4.569 4.340 -0.001 0.000 0.251 375 L C 0.551 177.411 176.870 -0.017 0.000 1.149 375 L CA -0.390 54.456 54.840 0.010 0.000 0.955 375 L CB 0.301 42.384 42.059 0.040 0.000 1.289 375 L HN 0.207 nan 8.230 nan 0.000 0.542 376 L N 2.799 123.995 121.223 -0.045 0.000 2.416 376 L HA 0.224 4.563 4.340 -0.001 0.000 0.272 376 L C -1.747 175.005 176.870 -0.196 0.000 1.161 376 L CA -1.423 53.351 54.840 -0.109 0.000 0.845 376 L CB 0.451 42.460 42.059 -0.082 0.000 1.119 376 L HN -0.086 nan 8.230 nan 0.000 0.464 377 P HA 0.178 nan 4.420 nan 0.000 0.284 377 P C -1.131 175.981 177.300 -0.313 0.000 1.258 377 P CA -0.637 62.232 63.100 -0.386 0.000 0.824 377 P CB 1.073 32.356 31.700 -0.694 0.000 1.038 378 E N 2.255 122.309 120.200 -0.243 0.000 1.941 378 E HA 0.268 4.617 4.350 -0.001 0.000 0.275 378 E C -0.128 176.225 176.600 -0.411 0.000 1.113 378 E CA -0.227 56.007 56.400 -0.277 0.000 0.878 378 E CB 0.360 29.967 29.700 -0.155 0.000 1.070 378 E HN 0.416 nan 8.360 nan 0.000 0.399 379 L N 3.087 124.033 121.223 -0.462 0.000 2.352 379 L HA 0.432 4.771 4.340 -0.001 0.000 0.269 379 L C 0.234 176.756 176.870 -0.579 0.000 1.034 379 L CA -0.693 53.911 54.840 -0.393 0.000 0.806 379 L CB 1.031 42.955 42.059 -0.225 0.000 1.244 379 L HN 0.368 nan 8.230 nan 0.000 0.447 380 H N -0.420 118.646 119.070 -0.007 0.000 2.856 380 H HA 0.167 4.723 4.556 -0.001 0.000 0.355 380 H C -1.120 174.242 175.328 0.056 0.000 1.079 380 H CA -0.914 55.144 56.048 0.016 0.000 1.240 380 H CB 1.701 31.458 29.762 -0.009 0.000 1.701 380 H HN 0.530 nan 8.280 nan 0.000 0.527 381 H N 2.788 121.922 119.070 0.107 0.000 3.184 381 H HA 0.233 4.788 4.556 -0.001 0.000 0.274 381 H C -0.954 174.400 175.328 0.044 0.000 0.962 381 H CA 0.252 56.333 56.048 0.054 0.000 1.441 381 H CB -0.269 29.515 29.762 0.036 0.000 1.518 381 H HN 0.198 nan 8.280 nan 0.000 0.539 382 V N 6.445 126.220 119.914 -0.231 0.000 2.680 382 V HA 0.459 4.578 4.120 -0.001 0.000 0.309 382 V C -0.469 175.444 176.094 -0.301 0.000 1.052 382 V CA -0.831 61.313 62.300 -0.260 0.000 0.908 382 V CB 2.013 33.788 31.823 -0.080 0.000 1.001 382 V HN 0.604 nan 8.190 nan 0.000 0.431 383 V N 2.338 122.091 119.914 -0.269 0.000 2.925 383 V HA 0.419 4.538 4.120 -0.001 0.000 0.311 383 V C 0.237 176.277 176.094 -0.090 0.000 1.104 383 V CA -0.515 61.694 62.300 -0.152 0.000 0.954 383 V CB 2.243 33.975 31.823 -0.152 0.000 1.022 383 V HN 0.892 nan 8.190 nan 0.000 0.427 384 D N 0.849 121.223 120.400 -0.044 0.000 2.123 384 D HA 0.023 4.662 4.640 -0.001 0.000 0.200 384 D C -0.064 176.224 176.300 -0.019 0.000 0.976 384 D CA 1.271 55.256 54.000 -0.025 0.000 0.831 384 D CB 0.434 41.230 40.800 -0.007 0.000 0.974 384 D HN 0.581 nan 8.370 nan 0.000 0.469 385 D N 0.102 120.492 120.400 -0.016 0.000 2.879 385 D HA 0.303 4.943 4.640 -0.001 0.000 0.236 385 D C -0.954 175.338 176.300 -0.014 0.000 1.171 385 D CA -0.592 53.405 54.000 -0.005 0.000 0.868 385 D CB 2.735 43.541 40.800 0.009 0.000 1.598 385 D HN -0.117 nan 8.370 nan 0.000 0.497 386 L N 2.116 123.332 121.223 -0.012 0.000 2.287 386 L HA 0.383 4.722 4.340 -0.001 0.000 0.287 386 L C -1.063 175.802 176.870 -0.009 0.000 1.022 386 L CA -0.638 54.193 54.840 -0.015 0.000 0.814 386 L CB 1.617 43.658 42.059 -0.029 0.000 1.217 386 L HN 0.138 nan 8.230 nan 0.000 0.420 387 V N 6.785 126.687 119.914 -0.020 0.000 2.461 387 V HA 0.360 4.479 4.120 -0.001 0.000 0.275 387 V C 0.304 176.363 176.094 -0.059 0.000 1.047 387 V CA -0.236 62.047 62.300 -0.030 0.000 0.955 387 V CB 1.142 32.943 31.823 -0.037 0.000 0.988 387 V HN 0.564 nan 8.190 nan 0.000 0.471 388 I N 7.277 127.807 120.570 -0.066 0.000 2.354 388 I HA 0.347 4.516 4.170 -0.001 0.000 0.286 388 I C -2.477 173.605 176.117 -0.059 0.000 1.007 388 I CA -2.070 59.166 61.300 -0.105 0.000 1.167 388 I CB 2.122 39.994 38.000 -0.212 0.000 1.320 388 I HN 0.420 nan 8.210 nan 0.000 0.458 389 P HA 0.065 nan 4.420 nan 0.000 0.271 389 P C 0.590 177.893 177.300 0.005 0.000 1.226 389 P CA -0.067 63.015 63.100 -0.031 0.000 0.765 389 P CB 0.576 32.239 31.700 -0.062 0.000 0.835 390 F N 3.198 123.099 119.950 -0.082 0.000 2.063 390 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 390 F C 0.784 176.550 175.800 -0.058 0.000 1.109 390 F CA 2.033 59.996 58.000 -0.060 0.000 1.212 390 F CB 0.195 39.168 39.000 -0.044 0.000 0.973 390 F HN 0.364 nan 8.300 nan 0.000 0.480 391 D N -2.591 117.809 120.400 -0.001 0.000 2.744 391 D HA 0.150 4.789 4.640 -0.001 0.000 0.304 391 D C 0.497 176.776 176.300 -0.035 0.000 1.179 391 D CA -0.494 53.454 54.000 -0.085 0.000 1.024 391 D CB -0.001 40.768 40.800 -0.052 0.000 1.453 391 D HN -0.171 nan 8.370 nan 0.000 0.529 392 E N -0.521 119.654 120.200 -0.041 0.000 2.274 392 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 392 E C 1.837 178.426 176.600 -0.019 0.000 0.996 392 E CA 1.695 58.074 56.400 -0.035 0.000 0.840 392 E CB -0.602 29.077 29.700 -0.036 0.000 0.772 392 E HN 0.730 nan 8.360 nan 0.000 0.491 393 T N -1.276 113.278 114.554 0.000 0.000 2.915 393 T HA -0.085 4.264 4.350 -0.001 0.000 0.269 393 T C 1.562 176.278 174.700 0.026 0.000 1.071 393 T CA 0.671 62.779 62.100 0.013 0.000 1.132 393 T CB -0.024 68.860 68.868 0.026 0.000 0.878 393 T HN -0.053 nan 8.240 nan 0.000 0.479 394 M N 0.674 120.281 119.600 0.012 0.000 2.563 394 M HA 0.344 4.824 4.480 -0.001 0.000 0.231 394 M C 2.020 178.305 176.300 -0.024 0.000 1.136 394 M CA 0.077 55.371 55.300 -0.009 0.000 1.026 394 M CB -0.870 31.691 32.600 -0.066 0.000 1.597 394 M HN 0.377 nan 8.290 nan 0.000 0.495 395 R N 1.750 122.225 120.500 -0.042 0.000 2.080 395 R HA -0.125 4.214 4.340 -0.001 0.000 0.236 395 R C -0.877 175.345 176.300 -0.130 0.000 1.137 395 R CA 1.794 57.844 56.100 -0.083 0.000 0.943 395 R CB -1.107 29.149 30.300 -0.074 0.000 0.846 395 R HN 0.123 nan 8.270 nan 0.000 0.431 396 P HA -0.150 nan 4.420 nan 0.000 0.221 396 P C 0.325 177.376 177.300 -0.416 0.000 1.145 396 P CA 1.338 64.260 63.100 -0.296 0.000 0.795 396 P CB -0.087 31.388 31.700 -0.374 0.000 0.775 397 H N -1.197 117.655 119.070 -0.364 0.000 2.370 397 H HA 0.191 4.746 4.556 -0.001 0.000 0.304 397 H C 2.027 177.143 175.328 -0.353 0.000 1.055 397 H CA 1.046 56.731 56.048 -0.606 0.000 1.373 397 H CB -0.779 28.054 29.762 -1.548 0.000 1.423 397 H HN 0.028 nan 8.280 nan 0.000 0.533 398 A N 2.164 124.891 122.820 -0.155 0.000 1.896 398 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 398 A C 2.642 180.191 177.584 -0.060 0.000 1.206 398 A CA 1.609 53.597 52.037 -0.082 0.000 0.647 398 A CB -1.192 17.754 19.000 -0.089 0.000 0.828 398 A HN 0.256 nan 8.150 nan 0.000 0.455 399 L N 0.159 121.330 121.223 -0.086 0.000 1.990 399 L HA -0.283 4.056 4.340 -0.001 0.000 0.213 399 L C 3.124 179.981 176.870 -0.023 0.000 1.072 399 L CA 2.080 56.880 54.840 -0.066 0.000 0.755 399 L CB -0.653 41.358 42.059 -0.080 0.000 0.889 399 L HN 0.693 nan 8.230 nan 0.000 0.432 400 S N -0.175 115.520 115.700 -0.009 0.000 2.400 400 S HA -0.196 4.274 4.470 -0.001 0.000 0.232 400 S C 1.874 176.533 174.600 0.098 0.000 1.025 400 S CA 1.283 59.518 58.200 0.059 0.000 0.993 400 S CB -0.715 62.559 63.200 0.124 0.000 0.808 400 S HN 0.397 nan 8.310 nan 0.000 0.478 401 I N 0.585 121.224 120.570 0.115 0.000 2.353 401 I HA -0.066 4.103 4.170 -0.001 0.000 0.248 401 I C 2.462 178.616 176.117 0.062 0.000 1.119 401 I CA 0.725 62.096 61.300 0.119 0.000 1.417 401 I CB -0.345 37.745 38.000 0.149 0.000 1.078 401 I HN 0.290 nan 8.210 nan 0.000 0.421 402 L N 1.173 122.414 121.223 0.030 0.000 1.989 402 L HA -0.241 4.098 4.340 -0.001 0.000 0.211 402 L C 2.621 179.503 176.870 0.021 0.000 1.071 402 L CA 1.866 56.713 54.840 0.011 0.000 0.749 402 L CB -0.658 41.390 42.059 -0.020 0.000 0.890 402 L HN 0.083 nan 8.230 nan 0.000 0.431 403 R N -0.132 120.381 120.500 0.023 0.000 2.136 403 R HA -0.216 4.123 4.340 -0.001 0.000 0.242 403 R C 2.462 178.781 176.300 0.032 0.000 1.131 403 R CA 2.150 58.266 56.100 0.026 0.000 0.937 403 R CB -0.596 29.721 30.300 0.028 0.000 0.863 403 R HN 0.328 nan 8.270 nan 0.000 0.435 404 R N -0.132 120.393 120.500 0.042 0.000 2.094 404 R HA -0.178 4.162 4.340 -0.001 0.000 0.239 404 R C 2.421 178.741 176.300 0.034 0.000 1.137 404 R CA 2.215 58.340 56.100 0.041 0.000 0.943 404 R CB -0.739 29.593 30.300 0.054 0.000 0.850 404 R HN 0.288 nan 8.270 nan 0.000 0.433 405 L N 0.028 121.272 121.223 0.035 0.000 1.970 405 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 405 L C 2.691 179.576 176.870 0.025 0.000 1.071 405 L CA 1.640 56.498 54.840 0.029 0.000 0.751 405 L CB -0.494 41.582 42.059 0.028 0.000 0.889 405 L HN 0.193 nan 8.230 nan 0.000 0.432 406 R N -0.197 120.319 120.500 0.025 0.000 2.117 406 R HA -0.199 4.141 4.340 -0.001 0.000 0.243 406 R C 1.882 178.196 176.300 0.023 0.000 1.143 406 R CA 1.707 57.822 56.100 0.025 0.000 0.968 406 R CB -0.441 29.875 30.300 0.027 0.000 0.863 406 R HN 0.385 nan 8.270 nan 0.000 0.444 407 D N 0.058 120.472 120.400 0.023 0.000 2.224 407 D HA -0.042 4.598 4.640 -0.001 0.000 0.205 407 D C 1.191 177.503 176.300 0.019 0.000 0.965 407 D CA 1.064 55.077 54.000 0.021 0.000 0.852 407 D CB 0.006 40.818 40.800 0.021 0.000 0.947 407 D HN 0.250 nan 8.370 nan 0.000 0.494 408 A N -0.557 122.274 122.820 0.019 0.000 2.276 408 A HA 0.451 4.770 4.320 -0.001 0.000 0.212 408 A C 1.728 179.322 177.584 0.016 0.000 1.230 408 A CA 0.965 53.013 52.037 0.017 0.000 0.844 408 A CB -0.322 18.688 19.000 0.018 0.000 0.860 408 A HN 0.235 nan 8.150 nan 0.000 0.486 409 G N -0.740 108.071 108.800 0.017 0.000 2.217 409 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.246 409 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.246 409 G C 0.454 175.364 174.900 0.017 0.000 0.990 409 G CA 0.153 45.263 45.100 0.016 0.000 0.627 409 G HN 0.619 nan 8.290 nan 0.000 0.522 410 R N 1.141 121.651 120.500 0.017 0.000 2.539 410 R HA 0.488 4.828 4.340 -0.001 0.000 0.275 410 R C 0.681 176.993 176.300 0.020 0.000 1.077 410 R CA 0.501 56.611 56.100 0.017 0.000 1.097 410 R CB 0.774 31.084 30.300 0.016 0.000 1.018 410 R HN 0.482 nan 8.270 nan 0.000 0.483 411 S N 0.918 116.629 115.700 0.018 0.000 2.430 411 S HA 0.586 5.056 4.470 -0.001 0.000 0.289 411 S C -0.274 174.337 174.600 0.019 0.000 1.143 411 S CA -0.844 57.371 58.200 0.025 0.000 1.067 411 S CB 1.592 64.809 63.200 0.028 0.000 0.964 411 S HN 0.669 nan 8.310 nan 0.000 0.485 412 A N 2.278 125.113 122.820 0.026 0.000 2.387 412 A HA 0.914 5.234 4.320 -0.001 0.000 0.303 412 A C -0.770 176.833 177.584 0.031 0.000 1.145 412 A CA -0.646 51.402 52.037 0.018 0.000 0.801 412 A CB 1.680 20.689 19.000 0.015 0.000 1.342 412 A HN 0.793 nan 8.150 nan 0.000 0.440 413 D N -1.268 119.145 120.400 0.020 0.000 2.643 413 D HA 0.655 5.295 4.640 -0.001 0.000 0.283 413 D C -1.464 174.824 176.300 -0.020 0.000 1.242 413 D CA -0.144 53.880 54.000 0.040 0.000 0.863 413 D CB 1.599 42.459 40.800 0.100 0.000 1.382 413 D HN 0.598 nan 8.370 nan 0.000 0.444 414 I N 0.643 121.152 120.570 -0.101 0.000 2.894 414 I HA 0.438 4.607 4.170 -0.001 0.000 0.302 414 I C -1.081 174.859 176.117 -0.296 0.000 1.188 414 I CA -0.985 60.177 61.300 -0.231 0.000 1.014 414 I CB 2.068 39.849 38.000 -0.366 0.000 1.242 414 I HN 0.207 nan 8.210 nan 0.000 0.430 415 V N 6.986 126.787 119.914 -0.189 0.000 2.415 415 V HA 0.070 4.190 4.120 -0.001 0.000 0.267 415 V C 0.501 176.452 176.094 -0.240 0.000 1.042 415 V CA 0.451 62.663 62.300 -0.146 0.000 1.000 415 V CB 0.290 32.051 31.823 -0.103 0.000 1.015 415 V HN 0.656 nan 8.190 nan 0.000 0.478 416 F N 1.034 120.932 119.950 -0.087 0.000 2.074 416 F HA 0.033 4.560 4.527 -0.001 0.000 0.290 416 F C 1.544 177.296 175.800 -0.080 0.000 1.118 416 F CA 1.032 58.990 58.000 -0.069 0.000 1.199 416 F CB 0.011 38.972 39.000 -0.065 0.000 1.012 416 F HN 0.430 nan 8.300 nan 0.000 0.472 417 D N 0.460 120.924 120.400 0.107 0.000 2.383 417 D HA 0.244 4.884 4.640 -0.001 0.000 0.248 417 D C 0.226 176.504 176.300 -0.038 0.000 1.170 417 D CA -0.077 53.931 54.000 0.013 0.000 0.977 417 D CB 0.506 41.297 40.800 -0.016 0.000 1.120 417 D HN -0.023 nan 8.370 nan 0.000 0.481 418 K N 1.541 121.913 120.400 -0.047 0.000 2.412 418 K HA 0.084 4.403 4.320 -0.001 0.000 0.284 418 K C 0.308 176.859 176.600 -0.081 0.000 1.046 418 K CA -0.089 56.157 56.287 -0.067 0.000 0.999 418 K CB 0.019 32.483 32.500 -0.060 0.000 0.941 418 K HN 0.184 nan 8.250 nan 0.000 0.474 419 K N 0.835 121.176 120.400 -0.099 0.000 2.280 419 K HA 0.704 5.023 4.320 -0.001 0.000 0.234 419 K C 0.053 176.588 176.600 -0.108 0.000 1.028 419 K CA -0.749 55.478 56.287 -0.099 0.000 0.882 419 K CB 1.568 34.003 32.500 -0.108 0.000 1.194 419 K HN 0.617 nan 8.250 nan 0.000 0.458 420 K N 0.564 120.912 120.400 -0.088 0.000 2.185 420 K HA 0.319 4.638 4.320 -0.001 0.000 0.269 420 K C 1.221 177.773 176.600 -0.079 0.000 0.987 420 K CA -0.119 56.113 56.287 -0.092 0.000 0.865 420 K CB 0.269 32.735 32.500 -0.057 0.000 1.090 420 K HN 0.495 nan 8.250 nan 0.000 0.450 421 V N 0.650 120.501 119.914 -0.105 0.000 2.313 421 V HA -0.290 3.829 4.120 -0.001 0.000 0.253 421 V C 2.196 178.312 176.094 0.037 0.000 1.070 421 V CA 2.741 64.975 62.300 -0.110 0.000 1.057 421 V CB -1.592 30.224 31.823 -0.012 0.000 0.653 421 V HN 1.061 nan 8.190 nan 0.000 0.450 422 V N -1.428 118.586 119.914 0.165 0.000 2.453 422 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 422 V C 2.595 178.786 176.094 0.162 0.000 1.048 422 V CA 2.293 64.747 62.300 0.256 0.000 1.049 422 V CB -0.967 30.952 31.823 0.160 0.000 0.672 422 V HN 0.643 nan 8.190 nan 0.000 0.457 423 Q N 0.642 120.486 119.800 0.072 0.000 2.061 423 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 423 Q C 2.327 178.362 176.000 0.059 0.000 0.984 423 Q CA 2.517 58.350 55.803 0.051 0.000 0.846 423 Q CB -0.473 28.268 28.738 0.004 0.000 0.902 423 Q HN 0.768 nan 8.270 nan 0.000 0.421 424 A N -0.030 122.778 122.820 -0.020 0.000 1.908 424 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 424 A C 1.709 179.261 177.584 -0.054 0.000 1.181 424 A CA 1.396 53.389 52.037 -0.074 0.000 0.627 424 A CB -0.872 17.971 19.000 -0.261 0.000 0.818 424 A HN 0.473 nan 8.150 nan 0.000 0.445 425 F N 0.403 120.392 119.950 0.066 0.000 2.293 425 F HA -0.086 4.441 4.527 -0.001 0.000 0.300 425 F C 2.160 177.985 175.800 0.041 0.000 1.086 425 F CA 1.136 59.163 58.000 0.046 0.000 1.375 425 F CB -0.632 38.386 39.000 0.031 0.000 1.045 425 F HN 0.206 nan 8.300 nan 0.000 0.516 426 N N -0.470 118.361 118.700 0.217 0.000 2.028 426 N HA -0.250 4.489 4.740 -0.001 0.000 0.194 426 N C 1.815 177.409 175.510 0.141 0.000 1.050 426 N CA 1.492 54.630 53.050 0.147 0.000 0.848 426 N CB -1.086 37.475 38.487 0.123 0.000 1.038 426 N HN 0.226 nan 8.380 nan 0.000 0.423 427 Y N 1.471 121.792 120.300 0.035 0.000 2.132 427 Y HA -0.290 4.259 4.550 -0.001 0.000 0.280 427 Y C 2.164 178.082 175.900 0.030 0.000 1.193 427 Y CA 1.836 59.952 58.100 0.027 0.000 1.157 427 Y CB -0.844 37.625 38.460 0.014 0.000 0.966 427 Y HN 0.128 nan 8.280 nan 0.000 0.511 428 A N -0.220 122.552 122.820 -0.081 0.000 1.883 428 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 428 A C 2.025 179.536 177.584 -0.122 0.000 1.186 428 A CA 2.183 54.133 52.037 -0.144 0.000 0.624 428 A CB -1.292 17.710 19.000 0.004 0.000 0.822 428 A HN 0.657 nan 8.150 nan 0.000 0.444 429 D N -0.750 119.629 120.400 -0.035 0.000 2.078 429 D HA -0.131 4.508 4.640 -0.001 0.000 0.193 429 D C 2.101 178.354 176.300 -0.078 0.000 0.990 429 D CA 2.366 56.341 54.000 -0.041 0.000 0.827 429 D CB -0.204 40.596 40.800 0.001 0.000 0.975 429 D HN 0.313 nan 8.370 nan 0.000 0.451 430 R N -0.220 120.247 120.500 -0.054 0.000 2.395 430 R HA 0.121 4.461 4.340 -0.001 0.000 0.202 430 R C 1.785 178.041 176.300 -0.073 0.000 1.088 430 R CA 1.453 57.532 56.100 -0.036 0.000 1.090 430 R CB -1.442 28.879 30.300 0.035 0.000 0.876 430 R HN 0.697 nan 8.270 nan 0.000 0.477 431 I N -7.628 112.843 120.570 -0.164 0.000 4.730 431 I HA 0.621 4.790 4.170 -0.001 0.000 0.332 431 I C 1.210 177.201 176.117 -0.211 0.000 1.299 431 I CA 0.712 61.911 61.300 -0.168 0.000 1.294 431 I CB 1.343 39.133 38.000 -0.349 0.000 1.317 431 I HN 0.145 nan 8.210 nan 0.000 0.457 432 G N 0.626 109.299 108.800 -0.212 0.000 4.205 432 G HA2 0.378 4.338 3.960 -0.001 0.000 0.200 432 G HA3 0.378 4.338 3.960 -0.001 0.000 0.200 432 G C 0.866 175.670 174.900 -0.161 0.000 1.190 432 G CA 0.720 45.684 45.100 -0.227 0.000 0.861 432 G HN 1.315 nan 8.290 nan 0.000 0.326 433 A N -1.205 121.523 122.820 -0.152 0.000 4.880 433 A HA 0.048 4.367 4.320 -0.001 0.000 0.284 433 A C 1.713 179.260 177.584 -0.062 0.000 2.159 433 A CA 2.521 54.504 52.037 -0.091 0.000 0.716 433 A CB -1.683 17.276 19.000 -0.069 0.000 1.161 433 A HN 2.194 nan 8.150 nan 0.000 0.336 434 L N -2.258 118.936 121.223 -0.048 0.000 3.447 434 L HA -0.238 4.101 4.340 -0.001 0.000 0.337 434 L C 0.854 177.720 176.870 -0.006 0.000 4.145 434 L CA 3.510 58.333 54.840 -0.027 0.000 1.229 434 L CB -0.763 41.278 42.059 -0.030 0.000 3.307 434 L HN 1.434 nan 8.230 nan 0.000 0.751 435 R N -1.314 119.188 120.500 0.003 0.000 2.604 435 R HA 0.683 5.023 4.340 -0.001 0.000 0.270 435 R C -1.624 174.705 176.300 0.049 0.000 1.052 435 R CA 0.073 56.191 56.100 0.029 0.000 0.902 435 R CB 1.712 32.027 30.300 0.024 0.000 1.233 435 R HN 0.247 nan 8.270 nan 0.000 0.455 436 A N 3.189 126.069 122.820 0.101 0.000 2.319 436 A HA 0.546 4.865 4.320 -0.001 0.000 0.310 436 A C -1.152 176.518 177.584 0.144 0.000 1.152 436 A CA -0.578 51.542 52.037 0.137 0.000 0.783 436 A CB 1.649 20.823 19.000 0.289 0.000 1.184 436 A HN 0.349 nan 8.150 nan 0.000 0.474 437 V N 4.637 124.599 119.914 0.081 0.000 2.294 437 V HA 0.256 4.375 4.120 -0.001 0.000 0.272 437 V C 0.165 176.300 176.094 0.069 0.000 1.027 437 V CA -0.302 62.046 62.300 0.081 0.000 0.823 437 V CB 0.802 32.661 31.823 0.060 0.000 1.030 437 V HN 0.843 nan 8.190 nan 0.000 0.457 438 L N 5.247 126.536 121.223 0.110 0.000 2.371 438 L HA 0.523 4.862 4.340 -0.001 0.000 0.272 438 L C -0.574 176.359 176.870 0.105 0.000 1.124 438 L CA -0.160 54.743 54.840 0.105 0.000 0.816 438 L CB 1.681 43.853 42.059 0.190 0.000 1.129 438 L HN 0.387 nan 8.230 nan 0.000 0.448 439 V N 4.827 124.796 119.914 0.092 0.000 2.357 439 V HA 0.551 4.671 4.120 -0.001 0.000 0.281 439 V C 0.002 176.127 176.094 0.053 0.000 1.015 439 V CA -0.449 61.900 62.300 0.081 0.000 0.827 439 V CB 1.138 32.974 31.823 0.023 0.000 1.018 439 V HN 0.850 nan 8.190 nan 0.000 0.432 440 A N 6.935 129.756 122.820 0.001 0.000 2.356 440 A HA 0.942 5.261 4.320 -0.001 0.000 0.323 440 A C -1.767 175.718 177.584 -0.164 0.000 1.119 440 A CA -1.761 50.154 52.037 -0.204 0.000 0.790 440 A CB 1.858 20.565 19.000 -0.487 0.000 1.273 440 A HN 0.496 nan 8.150 nan 0.000 0.452 441 P HA -0.158 nan 4.420 nan 0.000 0.215 441 P C 0.443 177.712 177.300 -0.051 0.000 1.157 441 P CA 1.490 64.521 63.100 -0.115 0.000 0.863 441 P CB 0.106 31.733 31.700 -0.122 0.000 0.787 442 D N 0.085 120.409 120.400 -0.128 0.000 2.177 442 D HA -0.210 4.429 4.640 -0.001 0.000 0.189 442 D C 1.975 178.250 176.300 -0.040 0.000 1.002 442 D CA 1.613 55.561 54.000 -0.086 0.000 0.845 442 D CB -0.677 40.050 40.800 -0.123 0.000 0.960 442 D HN 0.207 nan 8.370 nan 0.000 0.447 443 E N -0.259 119.920 120.200 -0.035 0.000 2.047 443 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 443 E C 1.887 178.503 176.600 0.028 0.000 0.987 443 E CA 0.561 56.959 56.400 -0.004 0.000 0.799 443 E CB -0.407 29.299 29.700 0.011 0.000 0.752 443 E HN 0.442 nan 8.360 nan 0.000 0.449 444 W N 1.315 122.546 121.300 -0.115 0.000 2.342 444 W HA -0.195 4.464 4.660 -0.001 0.000 0.297 444 W C 1.983 178.442 176.519 -0.100 0.000 1.213 444 W CA 1.859 59.133 57.345 -0.119 0.000 1.251 444 W CB -0.219 29.119 29.460 -0.204 0.000 1.136 444 W HN 0.151 nan 8.180 nan 0.000 0.526 445 A N 1.130 123.979 122.820 0.049 0.000 1.902 445 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 445 A C 2.054 179.574 177.584 -0.107 0.000 1.181 445 A CA 2.747 54.770 52.037 -0.023 0.000 0.623 445 A CB -1.302 17.708 19.000 0.017 0.000 0.818 445 A HN 0.265 nan 8.150 nan 0.000 0.443 446 R N -0.435 120.008 120.500 -0.095 0.000 2.325 446 R HA 0.383 4.722 4.340 -0.001 0.000 0.214 446 R C 1.538 177.749 176.300 -0.148 0.000 0.961 446 R CA 1.197 57.237 56.100 -0.100 0.000 1.086 446 R CB -1.849 28.412 30.300 -0.065 0.000 1.037 446 R HN 2.008 nan 8.270 nan 0.000 0.493 447 G N -2.397 106.251 108.800 -0.253 0.000 2.225 447 G HA2 0.141 4.100 3.960 -0.001 0.000 0.264 447 G HA3 0.141 4.100 3.960 -0.001 0.000 0.264 447 G C 0.057 174.814 174.900 -0.238 0.000 1.060 447 G CA 0.975 45.879 45.100 -0.326 0.000 0.833 447 G HN 1.470 nan 8.290 nan 0.000 0.498 448 E N -1.788 118.307 120.200 -0.175 0.000 2.392 448 E HA 1.021 5.370 4.350 -0.001 0.000 0.269 448 E C 0.007 176.626 176.600 0.030 0.000 0.924 448 E CA -0.306 56.056 56.400 -0.064 0.000 0.784 448 E CB 2.525 32.201 29.700 -0.041 0.000 1.292 448 E HN 1.926 nan 8.360 nan 0.000 0.447 449 V N -2.344 117.602 119.914 0.053 0.000 3.114 449 V HA 0.862 4.981 4.120 -0.001 0.000 0.308 449 V C -0.448 175.690 176.094 0.072 0.000 1.168 449 V CA -1.187 61.174 62.300 0.102 0.000 1.015 449 V CB 1.961 33.864 31.823 0.134 0.000 1.050 449 V HN 0.832 nan 8.190 nan 0.000 0.433 450 R N 1.241 121.794 120.500 0.088 0.000 2.343 450 R HA 0.791 5.131 4.340 -0.001 0.000 0.320 450 R C -1.587 174.777 176.300 0.105 0.000 0.956 450 R CA -0.444 55.708 56.100 0.086 0.000 0.836 450 R CB 1.840 32.199 30.300 0.098 0.000 1.151 450 R HN 0.759 nan 8.270 nan 0.000 0.450 451 V N 5.357 125.320 119.914 0.082 0.000 2.350 451 V HA 0.318 4.437 4.120 -0.001 0.000 0.285 451 V C -0.484 175.653 176.094 0.071 0.000 1.014 451 V CA -0.644 61.704 62.300 0.080 0.000 0.831 451 V CB 1.543 33.398 31.823 0.054 0.000 1.000 451 V HN 0.674 nan 8.190 nan 0.000 0.433 452 K N 5.762 126.222 120.400 0.100 0.000 2.425 452 K HA 0.571 4.891 4.320 -0.001 0.000 0.259 452 K C -0.589 176.041 176.600 0.050 0.000 0.978 452 K CA -0.632 55.689 56.287 0.056 0.000 0.883 452 K CB 1.508 34.024 32.500 0.025 0.000 1.110 452 K HN 0.495 nan 8.250 nan 0.000 0.436 453 M N 3.477 123.087 119.600 0.017 0.000 2.217 453 M HA 0.132 4.611 4.480 -0.001 0.000 0.354 453 M C 0.079 176.376 176.300 -0.004 0.000 1.225 453 M CA -0.626 54.680 55.300 0.010 0.000 1.137 453 M CB 0.354 32.955 32.600 0.001 0.000 1.576 453 M HN 0.324 nan 8.290 nan 0.000 0.461 454 L N 3.277 124.500 121.223 -0.001 0.000 2.990 454 L HA 0.223 4.563 4.340 -0.001 0.000 0.231 454 L C 1.312 178.170 176.870 -0.021 0.000 1.341 454 L CA 0.124 54.956 54.840 -0.012 0.000 1.208 454 L CB -1.567 40.490 42.059 -0.003 0.000 1.571 454 L HN 0.820 nan 8.230 nan 0.000 0.453 469 I N -0.624 119.959 120.570 0.022 0.000 2.651 469 I HA 0.685 4.855 4.170 -0.001 0.000 0.287 469 I C -0.409 175.720 176.117 0.020 0.000 1.244 469 I CA -0.946 60.362 61.300 0.014 0.000 1.061 469 I CB 1.137 39.144 38.000 0.010 0.000 1.286 469 I HN 0.815 nan 8.210 nan 0.000 0.434 470 V N 5.731 125.652 119.914 0.012 0.000 2.649 470 V HA 0.816 4.936 4.120 -0.001 0.000 0.292 470 V C 0.246 176.343 176.094 0.004 0.000 1.055 470 V CA -0.350 61.956 62.300 0.010 0.000 1.023 470 V CB 1.130 32.953 31.823 -0.001 0.000 0.992 470 V HN 0.753 nan 8.190 nan 0.000 0.480 471 L N 4.727 125.953 121.223 0.005 0.000 2.506 471 L HA 0.362 4.702 4.340 -0.001 0.000 0.257 471 L C -2.049 174.813 176.870 -0.013 0.000 0.964 471 L CA -1.416 53.423 54.840 -0.002 0.000 0.836 471 L CB 2.553 44.617 42.059 0.009 0.000 1.384 471 L HN 0.325 nan 8.230 nan 0.000 0.410 472 P HA -0.109 nan 4.420 nan 0.000 0.214 472 P C 1.167 178.443 177.300 -0.041 0.000 1.163 472 P CA 1.343 64.414 63.100 -0.048 0.000 0.883 472 P CB 0.470 32.144 31.700 -0.045 0.000 0.788 473 V N -2.724 117.182 119.914 -0.014 0.000 3.263 473 V HA 0.378 4.498 4.120 -0.001 0.000 0.248 473 V C 0.926 177.015 176.094 -0.009 0.000 1.145 473 V CA 1.934 64.231 62.300 -0.005 0.000 1.107 473 V CB -0.488 31.341 31.823 0.010 0.000 0.797 473 V HN 0.259 nan 8.190 nan 0.000 0.467 474 D N 0.000 120.394 120.400 -0.010 0.000 6.856 474 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 474 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 474 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 474 D HN 0.000 nan 8.370 nan 0.000 0.683