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_E 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 KFAPVCVIVX 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 0.000 0.000 1.140 47 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 47 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 48 V N 0.386 120.300 119.914 0.000 0.000 3.237 48 V HA 0.597 4.717 4.120 -0.000 0.000 0.305 48 V C 0.526 176.622 176.094 0.004 0.000 1.096 48 V CA 0.401 62.702 62.300 0.002 0.000 1.130 48 V CB 0.480 32.304 31.823 0.001 0.000 1.048 48 V HN 0.996 nan 8.190 nan 0.000 0.484 49 E N 1.268 121.472 120.200 0.007 0.000 2.491 49 E HA 0.278 4.628 4.350 -0.000 0.000 0.250 49 E C 1.244 177.849 176.600 0.009 0.000 1.061 49 E CA 0.259 56.664 56.400 0.009 0.000 0.942 49 E CB -0.299 29.410 29.700 0.014 0.000 0.957 49 E HN 1.279 nan 8.360 nan 0.000 0.480 50 T N -0.053 114.505 114.554 0.007 0.000 3.055 50 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 50 T C 0.609 175.314 174.700 0.008 0.000 1.111 50 T CA 0.860 62.964 62.100 0.006 0.000 1.118 50 T CB 0.069 68.939 68.868 0.003 0.000 0.909 50 T HN 0.616 nan 8.240 nan 0.000 0.501 51 E N 2.548 122.754 120.200 0.010 0.000 2.349 51 E HA 0.348 4.698 4.350 -0.000 0.000 0.262 51 E C -2.136 174.477 176.600 0.022 0.000 1.088 51 E CA -2.191 54.216 56.400 0.012 0.000 0.899 51 E CB 0.600 30.308 29.700 0.012 0.000 1.044 51 E HN 0.327 nan 8.360 nan 0.000 0.420 52 P HA 0.070 nan 4.420 nan 0.000 0.276 52 P C -0.447 176.890 177.300 0.061 0.000 1.261 52 P CA -0.436 62.692 63.100 0.046 0.000 0.800 52 P CB 0.514 32.243 31.700 0.050 0.000 1.066 53 V N 0.969 120.932 119.914 0.082 0.000 2.720 53 V HA -0.123 3.997 4.120 -0.000 0.000 0.307 53 V C 1.191 177.360 176.094 0.124 0.000 1.071 53 V CA 0.499 62.862 62.300 0.105 0.000 1.199 53 V CB -0.595 31.303 31.823 0.125 0.000 0.900 53 V HN 0.614 nan 8.190 nan 0.000 0.494 54 Q N 3.220 123.093 119.800 0.123 0.000 2.283 54 Q HA 0.303 4.643 4.340 -0.000 0.000 0.301 54 Q C 1.110 177.194 176.000 0.141 0.000 1.063 54 Q CA 1.444 57.314 55.803 0.111 0.000 0.952 54 Q CB 0.144 28.944 28.738 0.103 0.000 1.166 54 Q HN 1.188 nan 8.270 nan 0.000 0.381 55 G N 2.092 110.951 108.800 0.099 0.000 2.148 55 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 55 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 55 G C -0.150 174.805 174.900 0.091 0.000 0.981 55 G CA -0.024 45.133 45.100 0.095 0.000 0.670 55 G HN 0.720 nan 8.290 nan 0.000 0.528 56 C N 0.070 119.428 119.300 0.097 0.000 2.493 56 C HA 0.833 5.293 4.460 -0.000 0.000 0.326 56 C C 0.589 175.595 174.990 0.028 0.000 1.200 56 C CA -1.175 57.893 59.018 0.083 0.000 1.739 56 C CB 1.496 29.359 27.740 0.206 0.000 2.300 56 C HN 0.522 nan 8.230 nan 0.000 0.500 57 R N 1.295 121.785 120.500 -0.016 0.000 2.407 57 R HA 0.456 4.796 4.340 -0.000 0.000 0.303 57 R C -0.942 175.211 176.300 -0.246 0.000 0.981 57 R CA -0.506 55.475 56.100 -0.198 0.000 0.905 57 R CB 0.915 30.978 30.300 -0.394 0.000 1.099 57 R HN 0.660 nan 8.270 nan 0.000 0.459 58 D N 1.636 121.874 120.400 -0.270 0.000 2.264 58 D HA 0.164 4.804 4.640 -0.000 0.000 0.249 58 D C -0.590 175.445 176.300 -0.442 0.000 1.070 58 D CA 0.211 54.102 54.000 -0.182 0.000 0.912 58 D CB 0.888 41.645 40.800 -0.072 0.000 1.193 58 D HN 0.320 nan 8.370 nan 0.000 0.427 59 F N 2.253 122.216 119.950 0.022 0.000 2.449 59 F HA 0.240 4.767 4.527 0.000 0.000 0.344 59 F C -1.706 174.083 175.800 -0.018 0.000 1.180 59 F CA -1.597 56.397 58.000 -0.010 0.000 1.209 59 F CB 1.006 39.989 39.000 -0.029 0.000 1.440 59 F HN -0.037 nan 8.300 nan 0.000 0.526 60 P HA 0.138 nan 4.420 nan 0.000 0.272 60 P C -2.184 175.141 177.300 0.042 0.000 1.240 60 P CA -1.225 61.899 63.100 0.040 0.000 0.791 60 P CB 0.621 32.323 31.700 0.004 0.000 0.978 61 P HA -0.262 nan 4.420 nan 0.000 0.217 61 P C 1.504 178.805 177.300 0.003 0.000 1.158 61 P CA 2.037 65.136 63.100 -0.002 0.000 0.887 61 P CB -0.219 31.461 31.700 -0.035 0.000 0.792 62 E N -1.231 118.968 120.200 -0.002 0.000 2.086 62 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 62 E C 1.563 178.155 176.600 -0.013 0.000 1.012 62 E CA 1.973 58.364 56.400 -0.015 0.000 0.812 62 E CB -1.699 27.991 29.700 -0.018 0.000 0.743 62 E HN 0.214 nan 8.360 nan 0.000 0.453 63 T N 0.390 114.952 114.554 0.013 0.000 2.896 63 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 63 T C 1.688 176.463 174.700 0.125 0.000 1.050 63 T CA 1.166 63.295 62.100 0.049 0.000 1.140 63 T CB -0.169 68.706 68.868 0.013 0.000 0.877 63 T HN 0.064 nan 8.240 nan 0.000 0.457 64 M N 1.253 120.928 119.600 0.125 0.000 2.279 64 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 64 M C 2.095 178.355 176.300 -0.067 0.000 1.062 64 M CA 1.338 56.654 55.300 0.026 0.000 1.099 64 M CB -0.290 32.316 32.600 0.010 0.000 1.394 64 M HN -0.032 nan 8.290 nan 0.000 0.426 65 R N -0.663 119.818 120.500 -0.033 0.000 2.066 65 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 65 R C 2.030 178.304 176.300 -0.043 0.000 1.131 65 R CA 1.608 57.685 56.100 -0.038 0.000 0.955 65 R CB -0.579 29.701 30.300 -0.033 0.000 0.851 65 R HN 0.440 nan 8.270 nan 0.000 0.432 66 L N 1.013 122.206 121.223 -0.051 0.000 2.046 66 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 66 L C 2.374 179.218 176.870 -0.043 0.000 1.077 66 L CA 1.855 56.673 54.840 -0.037 0.000 0.747 66 L CB -0.425 41.610 42.059 -0.041 0.000 0.896 66 L HN 0.111 nan 8.230 nan 0.000 0.432 67 R N -0.401 119.999 120.500 -0.167 0.000 2.075 67 R HA -0.228 4.112 4.340 -0.000 0.000 0.232 67 R C 2.416 178.340 176.300 -0.627 0.000 1.126 67 R CA 1.865 57.667 56.100 -0.496 0.000 0.963 67 R CB -0.269 29.597 30.300 -0.722 0.000 0.858 67 R HN 0.302 nan 8.270 nan 0.000 0.435 68 K N -0.535 119.641 120.400 -0.373 0.000 2.147 68 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 68 K C 1.908 178.433 176.600 -0.126 0.000 1.049 68 K CA 1.570 57.716 56.287 -0.236 0.000 0.936 68 K CB -0.293 32.134 32.500 -0.123 0.000 0.722 68 K HN 0.332 nan 8.250 nan 0.000 0.446 69 Y N 0.159 120.340 120.300 -0.198 0.000 2.314 69 Y HA -0.138 4.412 4.550 0.000 0.000 0.293 69 Y C 1.674 177.447 175.900 -0.212 0.000 1.129 69 Y CA 1.032 59.035 58.100 -0.162 0.000 1.201 69 Y CB -0.021 38.359 38.460 -0.133 0.000 0.999 69 Y HN 0.068 nan 8.280 nan 0.000 0.541 70 L N -0.816 120.249 121.223 -0.263 0.000 2.044 70 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 70 L C 1.921 178.409 176.870 -0.636 0.000 1.075 70 L CA 1.682 56.251 54.840 -0.452 0.000 0.747 70 L CB -1.075 40.884 42.059 -0.166 0.000 0.903 70 L HN 0.169 nan 8.230 nan 0.000 0.435 71 F N 0.266 119.884 119.950 -0.552 0.000 2.234 71 F HA -0.142 4.385 4.527 0.000 0.000 0.299 71 F C 2.271 177.820 175.800 -0.418 0.000 1.087 71 F CA 0.867 58.594 58.000 -0.454 0.000 1.340 71 F CB -1.231 37.656 39.000 -0.189 0.000 1.031 71 F HN 0.212 nan 8.300 nan 0.000 0.500 72 D N -0.119 120.201 120.400 -0.134 0.000 2.149 72 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 72 D C 2.546 178.653 176.300 -0.322 0.000 0.990 72 D CA 0.882 54.802 54.000 -0.134 0.000 0.839 72 D CB -0.399 40.306 40.800 -0.159 0.000 0.948 72 D HN 0.071 nan 8.370 nan 0.000 0.460 73 V N 0.568 120.128 119.914 -0.589 0.000 2.427 73 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 73 V C 1.976 177.626 176.094 -0.740 0.000 1.051 73 V CA 1.156 63.070 62.300 -0.643 0.000 1.048 73 V CB -0.456 30.929 31.823 -0.731 0.000 0.666 73 V HN 0.070 nan 8.190 nan 0.000 0.456 74 F N -0.379 119.056 119.950 -0.858 0.000 2.113 74 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 74 F C 2.525 177.688 175.800 -1.062 0.000 1.103 74 F CA 1.225 58.281 58.000 -1.574 0.000 1.248 74 F CB -1.414 36.449 39.000 -1.896 0.000 0.999 74 F HN 0.227 nan 8.300 nan 0.000 0.475 75 H N -0.664 118.181 119.070 -0.375 0.000 2.290 75 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 75 H C 2.588 177.778 175.328 -0.229 0.000 1.087 75 H CA 1.828 57.758 56.048 -0.196 0.000 1.291 75 H CB -0.835 28.905 29.762 -0.036 0.000 1.369 75 H HN 0.210 nan 8.280 nan 0.000 0.492 76 S N -0.351 115.299 115.700 -0.084 0.000 2.370 76 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 76 S C 2.195 176.751 174.600 -0.072 0.000 1.033 76 S CA 1.818 59.975 58.200 -0.071 0.000 1.011 76 S CB -0.265 62.877 63.200 -0.097 0.000 0.852 76 S HN 0.467 nan 8.310 nan 0.000 0.457 77 T N 1.708 116.149 114.554 -0.189 0.000 2.821 77 T HA 0.076 4.426 4.350 -0.000 0.000 0.267 77 T C 2.028 176.676 174.700 -0.087 0.000 1.046 77 T CA 1.183 63.199 62.100 -0.141 0.000 1.139 77 T CB -0.544 68.151 68.868 -0.289 0.000 0.871 77 T HN 0.504 nan 8.240 nan 0.000 0.454 78 A N 1.364 124.048 122.820 -0.227 0.000 1.969 78 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 78 A C 2.306 179.916 177.584 0.043 0.000 1.169 78 A CA 1.255 53.117 52.037 -0.291 0.000 0.635 78 A CB -0.432 17.841 19.000 -1.212 0.000 0.810 78 A HN 0.336 nan 8.150 nan 0.000 0.445 79 R N -0.497 120.036 120.500 0.056 0.000 2.062 79 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 79 R C 2.586 179.013 176.300 0.212 0.000 1.125 79 R CA 1.604 57.799 56.100 0.159 0.000 0.966 79 R CB -0.288 30.080 30.300 0.115 0.000 0.861 79 R HN 0.450 nan 8.270 nan 0.000 0.433 80 K N 0.296 120.831 120.400 0.225 0.000 2.063 80 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 80 K C 1.756 178.566 176.600 0.350 0.000 1.048 80 K CA 1.863 58.311 56.287 0.269 0.000 0.928 80 K CB -1.071 31.615 32.500 0.310 0.000 0.713 80 K HN 0.319 nan 8.250 nan 0.000 0.442 81 F N 0.130 120.193 119.950 0.190 0.000 2.811 81 F HA 0.247 4.774 4.527 0.000 0.000 0.301 81 F C 1.705 177.745 175.800 0.401 0.000 1.151 81 F CA 0.301 58.484 58.000 0.305 0.000 1.412 81 F CB 0.241 39.434 39.000 0.322 0.000 1.113 81 F HN 0.424 nan 8.300 nan 0.000 0.579 82 G N 0.598 109.661 108.800 0.438 0.000 2.221 82 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.265 82 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.265 82 G C -0.115 174.965 174.900 0.299 0.000 1.041 82 G CA -0.415 44.861 45.100 0.293 0.000 0.807 82 G HN 0.191 nan 8.290 nan 0.000 0.502 83 F N 0.572 120.666 119.950 0.240 0.000 2.379 83 F HA 0.521 5.048 4.527 0.000 0.000 0.332 83 F C 0.980 177.026 175.800 0.411 0.000 1.096 83 F CA -0.817 57.373 58.000 0.318 0.000 1.105 83 F CB 1.011 40.201 39.000 0.316 0.000 1.189 83 F HN 0.136 nan 8.300 nan 0.000 0.515 84 E N 1.158 121.667 120.200 0.515 0.000 2.216 84 E HA 0.180 4.530 4.350 -0.000 0.000 0.279 84 E C -0.683 176.066 176.600 0.247 0.000 0.997 84 E CA -0.724 55.866 56.400 0.317 0.000 0.817 84 E CB 1.460 31.199 29.700 0.065 0.000 1.096 84 E HN 0.534 nan 8.360 nan 0.000 0.393 85 E N 2.605 122.814 120.200 0.015 0.000 2.331 85 E HA 0.167 4.517 4.350 -0.000 0.000 0.272 85 E C -1.236 175.215 176.600 -0.248 0.000 1.036 85 E CA -0.211 55.912 56.400 -0.462 0.000 0.864 85 E CB 0.586 30.001 29.700 -0.475 0.000 1.035 85 E HN 0.440 nan 8.360 nan 0.000 0.408 86 Y N 0.637 120.667 120.300 -0.449 0.000 2.669 86 Y HA 0.729 5.279 4.550 0.000 0.000 0.335 86 Y C -1.001 174.768 175.900 -0.218 0.000 1.116 86 Y CA -1.198 56.676 58.100 -0.376 0.000 1.081 86 Y CB 1.765 39.931 38.460 -0.490 0.000 1.297 86 Y HN 0.429 nan 8.280 nan 0.000 0.484 87 D N -0.446 119.876 120.400 -0.130 0.000 2.648 87 D HA 0.672 5.312 4.640 -0.000 0.000 0.244 87 D C -1.753 174.555 176.300 0.013 0.000 1.244 87 D CA -0.290 53.619 54.000 -0.151 0.000 0.772 87 D CB 2.378 43.103 40.800 -0.125 0.000 1.379 87 D HN 0.897 nan 8.370 nan 0.000 0.428 88 S N 0.677 116.390 115.700 0.021 0.000 2.596 88 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 88 S C -2.828 171.802 174.600 0.051 0.000 1.155 88 S CA -1.313 56.925 58.200 0.064 0.000 0.827 88 S CB 1.177 64.448 63.200 0.119 0.000 1.130 88 S HN 0.329 nan 8.310 nan 0.000 0.467 89 P HA 0.159 nan 4.420 nan 0.000 0.269 89 P C 1.283 178.625 177.300 0.071 0.000 1.209 89 P CA -0.582 62.550 63.100 0.054 0.000 0.776 89 P CB 0.297 32.028 31.700 0.051 0.000 0.876 90 V N 0.445 120.399 119.914 0.066 0.000 2.490 90 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 90 V C 1.092 177.228 176.094 0.069 0.000 1.061 90 V CA 1.199 63.546 62.300 0.079 0.000 1.064 90 V CB -1.031 30.829 31.823 0.062 0.000 0.670 90 V HN 0.294 nan 8.190 nan 0.000 0.461 91 L N 1.998 123.253 121.223 0.053 0.000 2.312 91 L HA 0.438 4.778 4.340 -0.000 0.000 0.287 91 L C 0.070 176.978 176.870 0.064 0.000 1.091 91 L CA 0.427 55.290 54.840 0.039 0.000 0.846 91 L CB -0.147 41.941 42.059 0.048 0.000 1.219 91 L HN 0.334 nan 8.230 nan 0.000 0.439 92 E N 1.584 121.850 120.200 0.110 0.000 2.263 92 E HA 0.274 4.624 4.350 -0.000 0.000 0.264 92 E C -0.746 175.924 176.600 0.118 0.000 0.923 92 E CA -0.633 55.849 56.400 0.135 0.000 0.802 92 E CB 2.136 31.967 29.700 0.218 0.000 1.228 92 E HN 0.376 nan 8.360 nan 0.000 0.417 93 S N 0.788 116.522 115.700 0.057 0.000 2.549 93 S HA -0.065 4.405 4.470 -0.000 0.000 0.286 93 S C 1.223 175.838 174.600 0.025 0.000 1.314 93 S CA 0.174 58.386 58.200 0.020 0.000 1.062 93 S CB 0.510 63.705 63.200 -0.008 0.000 0.865 93 S HN 0.591 nan 8.310 nan 0.000 0.498 94 E N 3.635 123.840 120.200 0.007 0.000 2.086 94 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 94 E C 2.232 178.862 176.600 0.050 0.000 1.012 94 E CA 1.926 58.361 56.400 0.058 0.000 0.812 94 E CB -0.464 29.224 29.700 -0.019 0.000 0.743 94 E HN 0.931 nan 8.360 nan 0.000 0.453 95 E N 0.910 121.094 120.200 -0.027 0.000 2.113 95 E HA -0.295 4.055 4.350 -0.000 0.000 0.210 95 E C 1.902 178.480 176.600 -0.036 0.000 1.040 95 E CA 1.806 58.186 56.400 -0.033 0.000 0.847 95 E CB -1.333 28.335 29.700 -0.053 0.000 0.755 95 E HN 0.295 nan 8.360 nan 0.000 0.459 96 L N -0.764 120.386 121.223 -0.121 0.000 2.034 96 L HA -0.229 4.111 4.340 -0.000 0.000 0.217 96 L C 2.608 179.335 176.870 -0.239 0.000 1.077 96 L CA 2.555 57.235 54.840 -0.267 0.000 0.769 96 L CB -0.539 41.141 42.059 -0.632 0.000 0.890 96 L HN 0.612 nan 8.230 nan 0.000 0.435 97 Y N -2.382 117.964 120.300 0.078 0.000 2.397 97 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 97 Y C 2.314 178.235 175.900 0.035 0.000 1.115 97 Y CA 0.706 58.846 58.100 0.068 0.000 1.208 97 Y CB -0.321 38.160 38.460 0.035 0.000 1.046 97 Y HN 0.095 nan 8.280 nan 0.000 0.552 98 I N 0.238 120.893 120.570 0.142 0.000 2.361 98 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 98 I C 2.538 178.662 176.117 0.011 0.000 1.133 98 I CA 1.193 62.529 61.300 0.061 0.000 1.413 98 I CB -0.070 37.951 38.000 0.034 0.000 1.073 98 I HN 0.148 nan 8.210 nan 0.000 0.424 99 R N 1.047 121.543 120.500 -0.007 0.000 2.307 99 R HA -0.118 4.222 4.340 -0.000 0.000 0.199 99 R C 2.047 178.254 176.300 -0.155 0.000 1.000 99 R CA 1.219 57.271 56.100 -0.080 0.000 1.023 99 R CB 0.037 30.282 30.300 -0.091 0.000 0.908 99 R HN 0.348 nan 8.270 nan 0.000 0.473 100 K N -0.719 119.645 120.400 -0.060 0.000 2.214 100 K HA 0.210 4.530 4.320 -0.000 0.000 0.201 100 K C 1.469 178.049 176.600 -0.033 0.000 1.049 100 K CA 0.856 57.107 56.287 -0.059 0.000 0.978 100 K CB -0.000 32.566 32.500 0.110 0.000 0.842 100 K HN 0.263 nan 8.250 nan 0.000 0.474 101 A N -1.070 121.747 122.820 -0.005 0.000 2.390 101 A HA 0.574 4.894 4.320 -0.000 0.000 0.225 101 A C 1.264 178.838 177.584 -0.015 0.000 1.232 101 A CA 0.992 53.019 52.037 -0.016 0.000 0.964 101 A CB 0.223 19.216 19.000 -0.013 0.000 1.064 101 A HN 1.710 nan 8.150 nan 0.000 0.525 102 G N -0.331 108.463 108.800 -0.010 0.000 2.655 102 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.680 102 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.680 102 G C 0.102 175.001 174.900 -0.001 0.000 1.302 102 G CA 0.024 45.117 45.100 -0.012 0.000 0.872 102 G HN 0.159 nan 8.290 nan 0.000 0.540 103 E N 0.468 120.664 120.200 -0.006 0.000 2.153 103 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 103 E C 2.312 178.911 176.600 -0.002 0.000 0.988 103 E CA 1.630 58.029 56.400 -0.003 0.000 0.811 103 E CB -0.132 29.563 29.700 -0.007 0.000 0.746 103 E HN 0.785 nan 8.360 nan 0.000 0.466 104 E N 1.514 121.711 120.200 -0.006 0.000 2.187 104 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 104 E C 2.156 178.752 176.600 -0.007 0.000 1.004 104 E CA 1.713 58.108 56.400 -0.009 0.000 0.813 104 E CB -0.882 28.810 29.700 -0.014 0.000 0.736 104 E HN 0.563 nan 8.360 nan 0.000 0.468 105 I N 0.696 121.265 120.570 -0.002 0.000 2.830 105 I HA -0.073 4.097 4.170 -0.000 0.000 0.263 105 I C 1.948 178.063 176.117 -0.003 0.000 1.230 105 I CA 1.386 62.685 61.300 -0.001 0.000 1.480 105 I CB -0.857 37.150 38.000 0.011 0.000 1.095 105 I HN 0.106 nan 8.210 nan 0.000 0.455 106 T N -1.660 112.894 114.554 0.001 0.000 3.155 106 T HA 0.010 4.360 4.350 -0.000 0.000 0.264 106 T C 1.141 175.832 174.700 -0.015 0.000 1.160 106 T CA 1.018 63.113 62.100 -0.007 0.000 1.075 106 T CB -0.392 68.473 68.868 -0.005 0.000 0.921 106 T HN 0.602 nan 8.240 nan 0.000 0.533 107 E N 0.201 120.397 120.200 -0.006 0.000 2.511 107 E HA 0.163 4.513 4.350 -0.000 0.000 0.209 107 E C 1.497 178.118 176.600 0.035 0.000 0.986 107 E CA -0.029 56.377 56.400 0.009 0.000 0.974 107 E CB 0.412 30.119 29.700 0.011 0.000 1.030 107 E HN 0.520 nan 8.360 nan 0.000 0.490 108 Q N 0.668 120.475 119.800 0.011 0.000 2.175 108 Q HA 0.274 4.614 4.340 -0.000 0.000 0.225 108 Q C -0.054 175.947 176.000 0.001 0.000 0.837 108 Q CA -0.066 55.745 55.803 0.013 0.000 1.032 108 Q CB 0.481 29.212 28.738 -0.011 0.000 1.137 108 Q HN 0.257 nan 8.270 nan 0.000 0.483 109 M N -2.723 116.856 119.600 -0.035 0.000 2.683 109 M HA 0.496 4.976 4.480 -0.000 0.000 0.274 109 M C -1.439 174.760 176.300 -0.167 0.000 1.272 109 M CA -1.013 54.255 55.300 -0.053 0.000 0.833 109 M CB 1.348 33.936 32.600 -0.021 0.000 1.708 109 M HN -0.230 nan 8.290 nan 0.000 0.463 110 F N 2.357 122.297 119.950 -0.017 0.000 2.438 110 F HA 0.385 4.912 4.527 -0.000 0.000 0.360 110 F C 0.061 175.818 175.800 -0.071 0.000 1.118 110 F CA -0.170 57.782 58.000 -0.081 0.000 1.164 110 F CB 0.109 39.094 39.000 -0.025 0.000 1.131 110 F HN 0.479 nan 8.300 nan 0.000 0.527 111 N N 4.557 123.291 118.700 0.058 0.000 2.443 111 N HA 0.713 5.453 4.740 -0.000 0.000 0.293 111 N C -0.743 174.841 175.510 0.123 0.000 1.159 111 N CA -0.546 52.483 53.050 -0.035 0.000 0.904 111 N CB 2.204 40.662 38.487 -0.047 0.000 1.214 111 N HN 0.495 nan 8.380 nan 0.000 0.513 112 F N -2.074 117.876 119.950 0.000 0.000 2.926 112 F HA 0.632 5.159 4.527 0.000 0.000 0.321 112 F C -1.711 174.100 175.800 0.018 0.000 1.168 112 F CA -1.243 56.756 58.000 -0.003 0.000 0.890 112 F CB 0.570 39.561 39.000 -0.015 0.000 1.357 112 F HN 0.133 nan 8.300 nan 0.000 0.468 113 I N 0.747 121.488 120.570 0.284 0.000 2.797 113 I HA 0.775 4.945 4.170 -0.000 0.000 0.307 113 I C 0.192 176.434 176.117 0.208 0.000 1.033 113 I CA -0.348 61.055 61.300 0.172 0.000 1.071 113 I CB 2.346 40.411 38.000 0.108 0.000 1.255 113 I HN 0.932 nan 8.210 nan 0.000 0.445 119 R N 2.898 123.313 120.500 -0.142 0.000 2.349 119 R HA 0.545 4.885 4.340 -0.000 0.000 0.299 119 R C -0.110 176.122 176.300 -0.113 0.000 1.027 119 R CA -0.770 55.274 56.100 -0.093 0.000 0.958 119 R CB 1.869 32.109 30.300 -0.099 0.000 1.047 119 R HN 0.299 nan 8.270 nan 0.000 0.468 120 V N -1.455 118.352 119.914 -0.178 0.000 3.159 120 V HA 1.000 5.120 4.120 -0.000 0.000 0.308 120 V C -1.071 174.763 176.094 -0.432 0.000 1.190 120 V CA -1.038 61.123 62.300 -0.232 0.000 1.037 120 V CB 2.107 33.797 31.823 -0.222 0.000 1.060 120 V HN 0.880 nan 8.190 nan 0.000 0.437 121 A N 1.996 124.652 122.820 -0.273 0.000 2.589 121 A HA 0.765 5.085 4.320 -0.000 0.000 0.296 121 A C -0.997 176.521 177.584 -0.111 0.000 1.062 121 A CA -0.812 51.079 52.037 -0.243 0.000 0.686 121 A CB 1.471 20.402 19.000 -0.114 0.000 1.282 121 A HN 1.196 nan 8.150 nan 0.000 0.404 122 L N 3.399 124.589 121.223 -0.055 0.000 2.562 122 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 122 L C 1.446 178.330 176.870 0.023 0.000 1.167 122 L CA -0.218 54.612 54.840 -0.017 0.000 0.917 122 L CB 0.001 41.970 42.059 -0.151 0.000 1.187 122 L HN 0.859 nan 8.230 nan 0.000 0.482 123 R N 5.561 126.058 120.500 -0.005 0.000 2.638 123 R HA 0.024 4.364 4.340 -0.000 0.000 0.268 123 R C -2.097 174.156 176.300 -0.078 0.000 1.006 123 R CA -0.909 55.075 56.100 -0.193 0.000 1.088 123 R CB 0.174 30.520 30.300 0.076 0.000 0.950 123 R HN 0.362 nan 8.270 nan 0.000 0.419 124 P HA 0.020 nan 4.420 nan 0.000 0.245 124 P C -0.811 176.505 177.300 0.026 0.000 1.199 124 P CA 0.680 63.764 63.100 -0.026 0.000 0.807 124 P CB 0.436 32.093 31.700 -0.072 0.000 1.002 125 E N -2.316 117.896 120.200 0.020 0.000 2.433 125 E HA 0.448 4.798 4.350 -0.000 0.000 0.278 125 E C 0.148 176.837 176.600 0.149 0.000 0.976 125 E CA -0.903 55.552 56.400 0.092 0.000 0.793 125 E CB 0.753 30.504 29.700 0.085 0.000 1.311 125 E HN -0.347 nan 8.360 nan 0.000 0.460 126 M N 0.803 120.477 119.600 0.122 0.000 2.466 126 M HA 0.076 4.556 4.480 -0.000 0.000 0.265 126 M C 1.470 177.861 176.300 0.151 0.000 1.122 126 M CA 1.682 57.063 55.300 0.135 0.000 1.157 126 M CB -0.223 32.433 32.600 0.094 0.000 1.352 126 M HN 0.750 nan 8.290 nan 0.000 0.464 127 T N 1.647 116.278 114.554 0.127 0.000 2.624 127 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 127 T C -0.857 173.828 174.700 -0.024 0.000 1.041 127 T CA 2.122 64.269 62.100 0.079 0.000 1.159 127 T CB -1.684 67.219 68.868 0.058 0.000 0.863 127 T HN 0.286 nan 8.240 nan 0.000 0.434 128 P HA -0.030 nan 4.420 nan 0.000 0.217 128 P C 1.584 178.677 177.300 -0.345 0.000 1.148 128 P CA 1.081 63.995 63.100 -0.310 0.000 0.828 128 P CB -0.147 31.424 31.700 -0.216 0.000 0.783 129 S N -0.808 114.833 115.700 -0.100 0.000 2.387 129 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 129 S C 1.746 176.352 174.600 0.012 0.000 1.026 129 S CA 0.574 58.755 58.200 -0.031 0.000 0.972 129 S CB -1.104 62.156 63.200 0.100 0.000 0.814 129 S HN 0.074 nan 8.310 nan 0.000 0.477 130 L N 2.213 123.476 121.223 0.067 0.000 2.013 130 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 130 L C 2.378 179.175 176.870 -0.122 0.000 1.073 130 L CA 1.964 56.822 54.840 0.030 0.000 0.753 130 L CB -0.924 41.162 42.059 0.045 0.000 0.890 130 L HN 0.267 nan 8.230 nan 0.000 0.432 131 A N -0.491 122.198 122.820 -0.218 0.000 1.865 131 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 131 A C 2.527 179.974 177.584 -0.229 0.000 1.191 131 A CA 2.069 53.933 52.037 -0.288 0.000 0.623 131 A CB -0.782 17.865 19.000 -0.588 0.000 0.826 131 A HN 0.518 nan 8.150 nan 0.000 0.444 132 R N -0.628 119.723 120.500 -0.249 0.000 2.096 132 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 132 R C 2.431 178.696 176.300 -0.057 0.000 1.139 132 R CA 2.031 58.045 56.100 -0.144 0.000 0.952 132 R CB -0.325 29.894 30.300 -0.135 0.000 0.854 132 R HN 0.707 nan 8.270 nan 0.000 0.436 133 Q N -0.075 119.719 119.800 -0.009 0.000 2.167 133 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 133 Q C 2.230 178.244 176.000 0.024 0.000 0.970 133 Q CA 1.263 57.115 55.803 0.082 0.000 0.855 133 Q CB 0.052 28.941 28.738 0.251 0.000 0.911 133 Q HN 0.419 nan 8.270 nan 0.000 0.438 134 L N 0.032 121.179 121.223 -0.127 0.000 2.109 134 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 134 L C 2.213 179.007 176.870 -0.126 0.000 1.086 134 L CA 0.655 55.351 54.840 -0.241 0.000 0.760 134 L CB -0.223 41.615 42.059 -0.367 0.000 0.910 134 L HN 0.218 nan 8.230 nan 0.000 0.437 135 L N -0.499 120.671 121.223 -0.089 0.000 2.056 135 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 135 L C 2.911 179.765 176.870 -0.026 0.000 1.078 135 L CA 1.066 55.876 54.840 -0.050 0.000 0.749 135 L CB -0.713 41.324 42.059 -0.036 0.000 0.901 135 L HN 0.228 nan 8.230 nan 0.000 0.433 136 A N 0.267 123.079 122.820 -0.013 0.000 1.892 136 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 136 A C 2.323 179.916 177.584 0.016 0.000 1.188 136 A CA 1.939 53.982 52.037 0.009 0.000 0.631 136 A CB -0.435 18.581 19.000 0.026 0.000 0.822 136 A HN 0.329 nan 8.150 nan 0.000 0.447 137 K N -1.299 119.114 120.400 0.022 0.000 2.148 137 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 137 K C 1.492 178.094 176.600 0.004 0.000 1.050 137 K CA 0.633 56.937 56.287 0.028 0.000 0.942 137 K CB -0.484 32.047 32.500 0.050 0.000 0.724 137 K HN 0.720 nan 8.250 nan 0.000 0.446 138 G N 0.100 108.890 108.800 -0.016 0.000 2.527 138 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.268 138 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.268 138 G C 0.780 175.665 174.900 -0.025 0.000 1.175 138 G CA 0.756 45.844 45.100 -0.019 0.000 0.962 138 G HN 0.385 nan 8.290 nan 0.000 0.560 139 R N 0.145 120.636 120.500 -0.016 0.000 2.323 139 R HA 0.486 4.826 4.340 -0.000 0.000 0.198 139 R C 2.825 179.118 176.300 -0.011 0.000 0.988 139 R CA 2.318 58.408 56.100 -0.017 0.000 1.041 139 R CB -0.934 29.359 30.300 -0.012 0.000 0.926 139 R HN 2.027 nan 8.270 nan 0.000 0.476 140 S N -0.246 115.452 115.700 -0.003 0.000 2.527 140 S HA 0.155 4.625 4.470 -0.000 0.000 0.222 140 S C 0.913 175.519 174.600 0.011 0.000 0.985 140 S CA -0.172 58.032 58.200 0.007 0.000 0.921 140 S CB -0.178 63.032 63.200 0.016 0.000 0.772 140 S HN 0.454 nan 8.310 nan 0.000 0.529 141 L N 3.918 125.139 121.223 -0.003 0.000 2.418 141 L HA 0.337 4.677 4.340 -0.000 0.000 0.274 141 L C -0.383 176.475 176.870 -0.020 0.000 1.135 141 L CA -0.358 54.477 54.840 -0.008 0.000 0.870 141 L CB 0.611 42.627 42.059 -0.071 0.000 1.154 141 L HN 0.450 nan 8.230 nan 0.000 0.462 142 L N 4.739 125.967 121.223 0.007 0.000 2.361 142 L HA 0.398 4.738 4.340 -0.000 0.000 0.278 142 L C -0.482 176.376 176.870 -0.020 0.000 1.113 142 L CA -0.258 54.583 54.840 0.002 0.000 0.849 142 L CB 0.250 42.324 42.059 0.024 0.000 1.155 142 L HN 0.458 nan 8.230 nan 0.000 0.452 143 L N 4.566 125.769 121.223 -0.033 0.000 2.322 143 L HA 0.592 4.932 4.340 -0.000 0.000 0.279 143 L C -1.639 175.210 176.870 -0.034 0.000 1.036 143 L CA -1.855 52.955 54.840 -0.050 0.000 0.807 143 L CB 1.394 43.419 42.059 -0.056 0.000 1.226 143 L HN 0.586 nan 8.230 nan 0.000 0.433 144 P HA 0.338 nan 4.420 nan 0.000 0.279 144 P C -1.113 176.143 177.300 -0.073 0.000 1.239 144 P CA -0.398 62.663 63.100 -0.064 0.000 0.789 144 P CB 1.441 33.106 31.700 -0.058 0.000 0.933 145 A N 3.270 126.018 122.820 -0.120 0.000 2.305 145 A HA 0.527 4.847 4.320 -0.000 0.000 0.322 145 A C -0.112 177.389 177.584 -0.138 0.000 1.187 145 A CA -0.682 51.282 52.037 -0.121 0.000 0.825 145 A CB 0.822 19.637 19.000 -0.309 0.000 1.164 145 A HN 0.487 nan 8.150 nan 0.000 0.498 146 K N 2.549 122.946 120.400 -0.004 0.000 2.575 146 K HA 0.240 4.560 4.320 -0.000 0.000 0.236 146 K C -1.944 174.846 176.600 0.316 0.000 0.976 146 K CA -0.111 56.069 56.287 -0.180 0.000 0.985 146 K CB 1.173 33.193 32.500 -0.801 0.000 1.198 146 K HN 0.661 nan 8.250 nan 0.000 0.464 147 W N 3.067 124.431 121.300 0.106 0.000 2.520 147 W HA 0.304 4.964 4.660 -0.000 0.000 0.323 147 W C -0.028 176.845 176.519 0.590 0.000 1.062 147 W CA -0.974 56.512 57.345 0.235 0.000 1.215 147 W CB 0.646 29.968 29.460 -0.229 0.000 1.340 147 W HN 0.409 nan 8.180 nan 0.000 0.516 148 Y N 0.422 121.163 120.300 0.736 0.000 2.545 148 Y HA 0.824 5.374 4.550 -0.000 0.000 0.348 148 Y C -0.592 175.444 175.900 0.226 0.000 1.002 148 Y CA -1.519 56.876 58.100 0.492 0.000 1.039 148 Y CB 1.734 40.406 38.460 0.352 0.000 1.271 148 Y HN 0.350 nan 8.280 nan 0.000 0.467 149 S N 2.296 117.930 115.700 -0.110 0.000 2.570 149 S HA 0.670 5.140 4.470 -0.000 0.000 0.270 149 S C -1.359 173.153 174.600 -0.146 0.000 1.149 149 S CA -0.983 56.928 58.200 -0.481 0.000 0.837 149 S CB 1.330 63.908 63.200 -1.036 0.000 1.124 149 S HN 0.793 nan 8.310 nan 0.000 0.465 150 I N 1.503 121.942 120.570 -0.218 0.000 2.934 150 I HA 0.328 4.498 4.170 -0.000 0.000 0.312 150 I C -2.485 173.554 176.117 -0.129 0.000 1.342 150 I CA -1.786 59.376 61.300 -0.231 0.000 0.946 150 I CB 0.607 38.291 38.000 -0.527 0.000 2.034 150 I HN 0.411 nan 8.210 nan 0.000 0.604 151 P HA 0.119 nan 4.420 nan 0.000 0.276 151 P C -0.799 176.437 177.300 -0.107 0.000 1.244 151 P CA -0.279 62.781 63.100 -0.067 0.000 0.801 151 P CB 1.254 32.895 31.700 -0.099 0.000 1.006 152 Q N 0.376 120.054 119.800 -0.203 0.000 2.243 152 Q HA 0.411 4.751 4.340 -0.000 0.000 0.252 152 Q C -1.246 174.541 176.000 -0.355 0.000 0.909 152 Q CA -0.329 55.123 55.803 -0.585 0.000 0.922 152 Q CB 0.565 28.902 28.738 -0.668 0.000 1.215 152 Q HN 0.490 nan 8.270 nan 0.000 0.427 153 C N 3.514 122.470 119.300 -0.572 0.000 2.634 153 C HA 0.596 5.056 4.460 -0.000 0.000 0.313 153 C C -1.414 173.345 174.990 -0.385 0.000 1.198 153 C CA -0.800 58.033 59.018 -0.309 0.000 1.605 153 C CB 0.564 28.125 27.740 -0.300 0.000 2.196 153 C HN 0.918 nan 8.230 nan 0.000 0.486 154 W N 1.365 122.670 121.300 0.009 0.000 2.683 154 W HA 0.676 5.336 4.660 -0.000 0.000 0.329 154 W C 0.050 176.755 176.519 0.310 0.000 1.037 154 W CA -0.407 57.028 57.345 0.149 0.000 1.232 154 W CB 0.958 30.428 29.460 0.017 0.000 1.390 154 W HN 0.464 nan 8.180 nan 0.000 0.465 155 R N 2.949 123.791 120.500 0.570 0.000 2.483 155 R HA 0.264 4.604 4.340 -0.000 0.000 0.303 155 R C -1.471 175.002 176.300 0.288 0.000 0.987 155 R CA -0.997 55.307 56.100 0.341 0.000 0.881 155 R CB 1.071 31.472 30.300 0.168 0.000 1.177 155 R HN 0.540 nan 8.270 nan 0.000 0.451 156 Y N 4.374 124.544 120.300 -0.217 0.000 2.620 156 Y HA 0.197 4.746 4.550 -0.000 0.000 0.352 156 Y C -0.446 175.339 175.900 -0.192 0.000 1.140 156 Y CA 0.533 58.334 58.100 -0.498 0.000 1.529 156 Y CB 0.136 38.033 38.460 -0.938 0.000 1.321 156 Y HN 0.569 nan 8.280 nan 0.000 0.501 157 E N 2.470 122.481 120.200 -0.313 0.000 2.447 157 E HA 0.714 5.064 4.350 -0.000 0.000 0.258 157 E C -1.037 175.397 176.600 -0.276 0.000 0.916 157 E CA -1.090 55.153 56.400 -0.262 0.000 0.846 157 E CB 1.805 31.441 29.700 -0.107 0.000 1.517 157 E HN 0.500 nan 8.360 nan 0.000 0.418 158 A N 0.570 123.287 122.820 -0.173 0.000 2.286 158 A HA 0.385 4.705 4.320 -0.000 0.000 0.286 158 A C 0.647 178.193 177.584 -0.064 0.000 1.097 158 A CA -0.051 51.913 52.037 -0.120 0.000 0.821 158 A CB 0.255 19.200 19.000 -0.092 0.000 1.076 158 A HN 0.418 nan 8.150 nan 0.000 0.490 159 I N 0.314 120.861 120.570 -0.038 0.000 2.899 159 I HA -0.032 4.138 4.170 -0.000 0.000 0.257 159 I C 2.546 178.659 176.117 -0.006 0.000 1.115 159 I CA 2.049 63.343 61.300 -0.009 0.000 1.451 159 I CB -0.379 37.628 38.000 0.011 0.000 1.251 159 I HN 0.758 nan 8.210 nan 0.000 0.456 160 T N -1.125 113.424 114.554 -0.009 0.000 3.160 160 T HA 0.099 4.449 4.350 -0.000 0.000 0.257 160 T C 1.218 175.912 174.700 -0.010 0.000 1.147 160 T CA 0.499 62.596 62.100 -0.006 0.000 1.064 160 T CB -0.758 68.107 68.868 -0.005 0.000 0.949 160 T HN 0.237 nan 8.240 nan 0.000 0.526 161 R N 0.244 120.734 120.500 -0.017 0.000 3.463 161 R HA 0.742 5.082 4.340 -0.000 0.000 0.303 161 R C 1.372 177.661 176.300 -0.019 0.000 1.370 161 R CA 0.079 56.167 56.100 -0.020 0.000 1.524 161 R CB -1.157 29.126 30.300 -0.029 0.000 1.389 161 R HN 0.833 nan 8.270 nan 0.000 0.640 162 G N 1.093 109.888 108.800 -0.009 0.000 3.675 162 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.275 162 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.275 162 G C 0.618 175.515 174.900 -0.004 0.000 1.648 162 G CA 0.141 45.238 45.100 -0.005 0.000 1.093 162 G HN 0.768 nan 8.290 nan 0.000 0.617 163 R N 1.303 121.793 120.500 -0.016 0.000 2.840 163 R HA 0.542 4.882 4.340 -0.000 0.000 0.282 163 R C 1.263 177.563 176.300 -0.000 0.000 1.133 163 R CA 0.666 56.755 56.100 -0.018 0.000 1.208 163 R CB 0.071 30.349 30.300 -0.036 0.000 1.160 163 R HN 0.763 nan 8.270 nan 0.000 0.576 164 R N 0.042 120.549 120.500 0.013 0.000 2.617 164 R HA 0.263 4.603 4.340 -0.000 0.000 0.432 164 R C 0.070 176.405 176.300 0.059 0.000 1.018 164 R CA -0.456 55.664 56.100 0.034 0.000 1.077 164 R CB 0.349 30.667 30.300 0.030 0.000 1.394 164 R HN 0.667 nan 8.270 nan 0.000 0.608 165 R N -0.103 120.454 120.500 0.095 0.000 4.136 165 R HA -0.233 4.107 4.340 -0.000 0.000 0.379 165 R C -0.113 176.247 176.300 0.100 0.000 0.755 165 R CA 2.423 58.653 56.100 0.216 0.000 1.761 165 R CB -0.906 29.609 30.300 0.358 0.000 2.255 165 R HN 0.614 nan 8.270 nan 0.000 0.465 166 E N 1.239 121.368 120.200 -0.118 0.000 2.263 166 E HA 0.198 4.548 4.350 -0.000 0.000 0.268 166 E C -1.455 175.027 176.600 -0.197 0.000 0.884 166 E CA -0.576 55.507 56.400 -0.528 0.000 0.766 166 E CB 1.405 30.594 29.700 -0.852 0.000 1.196 166 E HN 0.361 nan 8.360 nan 0.000 0.416 167 H N 2.837 121.686 119.070 -0.367 0.000 3.038 167 H HA 0.305 4.861 4.556 -0.000 0.000 0.362 167 H C -1.625 173.607 175.328 -0.159 0.000 1.167 167 H CA -0.572 55.403 56.048 -0.122 0.000 1.197 167 H CB 0.180 29.932 29.762 -0.017 0.000 1.840 167 H HN 0.352 nan 8.280 nan 0.000 0.540 168 Y N 1.326 121.612 120.300 -0.024 0.000 2.316 168 Y HA 0.343 4.893 4.550 -0.000 0.000 0.324 168 Y C 0.824 176.736 175.900 0.020 0.000 1.267 168 Y CA -0.022 58.056 58.100 -0.037 0.000 1.311 168 Y CB 1.263 39.872 38.460 0.248 0.000 1.267 168 Y HN 0.654 nan 8.280 nan 0.000 0.516 169 Q N 1.471 121.327 119.800 0.093 0.000 2.352 169 Q HA 0.148 4.488 4.340 -0.000 0.000 0.270 169 Q C -2.221 173.779 176.000 -0.001 0.000 1.006 169 Q CA -0.809 55.056 55.803 0.103 0.000 0.880 169 Q CB 1.178 29.967 28.738 0.084 0.000 1.392 169 Q HN 0.776 nan 8.270 nan 0.000 0.401 170 W N 5.621 126.724 121.300 -0.328 0.000 2.416 170 W HA 0.396 5.056 4.660 -0.000 0.000 0.318 170 W C -1.054 175.340 176.519 -0.207 0.000 1.150 170 W CA -0.501 56.548 57.345 -0.493 0.000 1.392 170 W CB 0.159 28.896 29.460 -1.205 0.000 1.311 170 W HN 0.565 nan 8.180 nan 0.000 0.436 171 N N 5.044 123.661 118.700 -0.139 0.000 2.508 171 N HA 0.559 5.299 4.740 -0.000 0.000 0.285 171 N C -1.038 174.208 175.510 -0.441 0.000 1.144 171 N CA -0.688 52.212 53.050 -0.250 0.000 0.978 171 N CB 1.248 39.732 38.487 -0.004 0.000 1.180 171 N HN 0.282 nan 8.380 nan 0.000 0.484 172 M N 1.949 121.182 119.600 -0.613 0.000 2.310 172 M HA 0.235 4.715 4.480 -0.000 0.000 0.242 172 M C -2.307 173.787 176.300 -0.343 0.000 1.000 172 M CA -0.252 54.619 55.300 -0.715 0.000 0.970 172 M CB 1.324 32.770 32.600 -1.924 0.000 2.191 172 M HN 0.400 nan 8.290 nan 0.000 0.470 173 D N 4.768 125.258 120.400 0.149 0.000 2.738 173 D HA 0.609 5.249 4.640 -0.000 0.000 0.237 173 D C -0.992 175.464 176.300 0.260 0.000 1.123 173 D CA -0.268 53.843 54.000 0.184 0.000 0.856 173 D CB 2.508 43.407 40.800 0.165 0.000 1.552 173 D HN 0.512 nan 8.370 nan 0.000 0.480 174 I N 2.419 123.077 120.570 0.147 0.000 2.474 174 I HA 0.494 4.664 4.170 -0.000 0.000 0.294 174 I C -0.013 176.082 176.117 -0.037 0.000 1.005 174 I CA -0.955 60.361 61.300 0.027 0.000 1.113 174 I CB 2.289 40.321 38.000 0.053 0.000 1.289 174 I HN 0.245 nan 8.210 nan 0.000 0.436 175 I N 2.649 123.151 120.570 -0.113 0.000 2.730 175 I HA 0.772 4.942 4.170 -0.000 0.000 0.298 175 I C 0.458 176.508 176.117 -0.111 0.000 1.089 175 I CA -0.246 60.981 61.300 -0.122 0.000 1.041 175 I CB 2.296 40.175 38.000 -0.201 0.000 1.235 175 I HN 0.782 nan 8.210 nan 0.000 0.423 176 G N 4.278 113.032 108.800 -0.077 0.000 2.131 176 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.223 176 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.223 176 G C -0.408 174.469 174.900 -0.039 0.000 0.990 176 G CA 0.044 45.109 45.100 -0.060 0.000 0.671 176 G HN 0.797 nan 8.290 nan 0.000 0.521 177 V N 1.743 121.640 119.914 -0.029 0.000 2.284 177 V HA 0.328 4.448 4.120 -0.000 0.000 0.274 177 V C 1.437 177.529 176.094 -0.003 0.000 1.023 177 V CA -0.647 61.645 62.300 -0.013 0.000 0.808 177 V CB 1.363 33.181 31.823 -0.007 0.000 1.035 177 V HN 0.203 nan 8.190 nan 0.000 0.445 178 K N 1.816 122.215 120.400 -0.001 0.000 2.063 178 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 178 K C 1.414 178.022 176.600 0.014 0.000 1.048 178 K CA 1.363 57.653 56.287 0.005 0.000 0.928 178 K CB 0.006 32.508 32.500 0.003 0.000 0.713 178 K HN 0.772 nan 8.250 nan 0.000 0.442 179 S N -0.324 115.386 115.700 0.018 0.000 2.625 179 S HA 0.067 4.537 4.470 -0.000 0.000 0.262 179 S C 1.145 175.771 174.600 0.044 0.000 1.223 179 S CA -0.573 57.644 58.200 0.028 0.000 0.993 179 S CB 1.163 64.377 63.200 0.025 0.000 1.051 179 S HN -0.039 nan 8.310 nan 0.000 0.562 180 V N 1.444 121.395 119.914 0.062 0.000 3.633 180 V HA 0.069 4.189 4.120 -0.000 0.000 0.283 180 V C 1.944 178.103 176.094 0.108 0.000 1.305 180 V CA 0.937 63.297 62.300 0.100 0.000 1.153 180 V CB -0.990 30.914 31.823 0.136 0.000 0.950 180 V HN 0.988 nan 8.190 nan 0.000 0.432 181 S N -0.365 115.372 115.700 0.062 0.000 2.489 181 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 181 S C 1.976 176.604 174.600 0.046 0.000 0.995 181 S CA 1.020 59.243 58.200 0.039 0.000 0.934 181 S CB -0.173 63.039 63.200 0.020 0.000 0.771 181 S HN 0.745 nan 8.310 nan 0.000 0.522 182 S N 1.830 117.568 115.700 0.064 0.000 2.406 182 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 182 S C 1.625 176.293 174.600 0.112 0.000 1.030 182 S CA 0.597 58.847 58.200 0.083 0.000 0.958 182 S CB -0.488 62.750 63.200 0.063 0.000 0.811 182 S HN 0.454 nan 8.310 nan 0.000 0.489 183 E N 1.672 121.945 120.200 0.123 0.000 2.051 183 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 183 E C 2.136 178.832 176.600 0.160 0.000 0.991 183 E CA 1.185 57.668 56.400 0.138 0.000 0.799 183 E CB -0.732 29.068 29.700 0.167 0.000 0.748 183 E HN 0.349 nan 8.360 nan 0.000 0.449 184 V N 1.126 121.136 119.914 0.160 0.000 2.282 184 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 184 V C 2.325 178.359 176.094 -0.099 0.000 1.057 184 V CA 2.177 64.420 62.300 -0.095 0.000 1.032 184 V CB -0.448 31.275 31.823 -0.166 0.000 0.645 184 V HN 0.310 nan 8.190 nan 0.000 0.447 185 E N -0.328 119.867 120.200 -0.008 0.000 2.107 185 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 185 E C 2.280 178.996 176.600 0.193 0.000 0.982 185 E CA 1.016 57.452 56.400 0.061 0.000 0.809 185 E CB -0.055 29.738 29.700 0.155 0.000 0.756 185 E HN 0.556 nan 8.360 nan 0.000 0.459 186 L N 0.344 121.670 121.223 0.172 0.000 2.017 186 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 186 L C 2.540 179.400 176.870 -0.017 0.000 1.073 186 L CA 0.916 55.890 54.840 0.223 0.000 0.745 186 L CB -0.412 41.846 42.059 0.332 0.000 0.894 186 L HN 0.078 nan 8.230 nan 0.000 0.432 187 V N -1.266 118.506 119.914 -0.237 0.000 2.427 187 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 187 V C 2.565 178.487 176.094 -0.287 0.000 1.051 187 V CA 1.619 63.703 62.300 -0.360 0.000 1.048 187 V CB -0.620 31.044 31.823 -0.265 0.000 0.666 187 V HN 0.553 nan 8.190 nan 0.000 0.456 188 C N 0.338 119.541 119.300 -0.163 0.000 2.425 188 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 188 C C 3.062 178.022 174.990 -0.049 0.000 1.280 188 C CA 0.691 59.673 59.018 -0.061 0.000 1.744 188 C CB -1.378 26.274 27.740 -0.147 0.000 1.989 188 C HN 0.637 nan 8.230 nan 0.000 0.491 189 A N 1.007 123.730 122.820 -0.162 0.000 1.834 189 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 189 A C 2.454 179.847 177.584 -0.318 0.000 1.203 189 A CA 2.351 54.002 52.037 -0.643 0.000 0.621 189 A CB -1.394 17.285 19.000 -0.535 0.000 0.841 189 A HN 0.588 nan 8.150 nan 0.000 0.446 190 A N -1.031 121.591 122.820 -0.329 0.000 1.940 190 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 190 A C 2.349 179.841 177.584 -0.154 0.000 1.190 190 A CA 2.165 54.070 52.037 -0.220 0.000 0.647 190 A CB -1.492 17.244 19.000 -0.440 0.000 0.821 190 A HN 0.666 nan 8.150 nan 0.000 0.457 191 C N -1.863 117.141 119.300 -0.494 0.000 2.462 191 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 191 C C 3.015 177.547 174.990 -0.764 0.000 1.253 191 C CA 1.457 59.904 59.018 -0.952 0.000 1.713 191 C CB -1.547 24.873 27.740 -2.200 0.000 2.049 191 C HN 0.653 nan 8.230 nan 0.000 0.477 192 T N 1.156 115.381 114.554 -0.547 0.000 2.737 192 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 192 T C 1.992 176.652 174.700 -0.067 0.000 1.040 192 T CA 1.825 63.886 62.100 -0.065 0.000 1.142 192 T CB -0.429 68.555 68.868 0.193 0.000 0.861 192 T HN 0.652 nan 8.240 nan 0.000 0.456 193 A N 1.024 123.783 122.820 -0.103 0.000 1.877 193 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 193 A C 2.309 179.868 177.584 -0.041 0.000 1.186 193 A CA 1.676 53.642 52.037 -0.119 0.000 0.620 193 A CB -0.637 18.300 19.000 -0.104 0.000 0.822 193 A HN 0.485 nan 8.150 nan 0.000 0.443 194 M N -1.238 118.411 119.600 0.083 0.000 2.175 194 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 194 M C 2.452 178.896 176.300 0.240 0.000 1.063 194 M CA 1.881 57.320 55.300 0.230 0.000 1.119 194 M CB -0.292 32.544 32.600 0.393 0.000 1.377 194 M HN 0.618 nan 8.290 nan 0.000 0.415 195 Q N 0.057 119.985 119.800 0.213 0.000 2.084 195 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 195 Q C 1.914 178.013 176.000 0.166 0.000 0.978 195 Q CA 1.966 57.944 55.803 0.292 0.000 0.844 195 Q CB 0.094 28.992 28.738 0.267 0.000 0.898 195 Q HN 0.450 nan 8.270 nan 0.000 0.426 196 S N 0.593 116.336 115.700 0.072 0.000 2.399 196 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 196 S C 1.748 176.349 174.600 0.001 0.000 1.022 196 S CA 0.957 59.161 58.200 0.008 0.000 0.983 196 S CB -0.145 63.003 63.200 -0.088 0.000 0.803 196 S HN 0.358 nan 8.310 nan 0.000 0.480 197 L N 0.332 121.564 121.223 0.015 0.000 2.395 197 L HA 0.170 4.510 4.340 -0.000 0.000 0.218 197 L C 1.847 178.787 176.870 0.118 0.000 1.130 197 L CA 0.754 55.625 54.840 0.053 0.000 0.826 197 L CB -0.250 41.839 42.059 0.050 0.000 0.941 197 L HN 0.539 nan 8.230 nan 0.000 0.451 198 G N -0.816 108.059 108.800 0.124 0.000 2.227 198 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.168 198 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.168 198 G C 0.040 175.014 174.900 0.124 0.000 1.006 198 G CA -0.674 44.498 45.100 0.119 0.000 0.684 198 G HN 0.081 nan 8.290 nan 0.000 0.489 199 L N 2.513 123.834 121.223 0.162 0.000 2.326 199 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 199 L C 1.166 178.122 176.870 0.143 0.000 1.092 199 L CA -0.163 54.753 54.840 0.127 0.000 0.810 199 L CB 1.539 43.685 42.059 0.144 0.000 1.153 199 L HN 0.369 nan 8.230 nan 0.000 0.439 200 S N 0.084 115.750 115.700 -0.056 0.000 2.758 200 S HA 0.268 4.738 4.470 -0.000 0.000 0.292 200 S C 1.035 175.187 174.600 -0.746 0.000 1.131 200 S CA -0.134 57.956 58.200 -0.183 0.000 0.997 200 S CB 1.576 64.716 63.200 -0.099 0.000 1.111 200 S HN 0.649 nan 8.310 nan 0.000 0.552 201 S N -0.131 114.993 115.700 -0.960 0.000 2.469 201 S HA 0.001 4.471 4.470 -0.000 0.000 0.238 201 S C 1.873 176.129 174.600 -0.572 0.000 0.998 201 S CA 0.913 58.395 58.200 -1.196 0.000 0.957 201 S CB -1.143 61.503 63.200 -0.923 0.000 0.764 201 S HN 1.042 nan 8.310 nan 0.000 0.514 202 K N 1.394 121.581 120.400 -0.354 0.000 2.366 202 K HA 0.062 4.382 4.320 -0.000 0.000 0.198 202 K C 1.533 178.012 176.600 -0.202 0.000 1.044 202 K CA 1.202 57.361 56.287 -0.213 0.000 0.973 202 K CB -0.663 31.762 32.500 -0.125 0.000 0.767 202 K HN 0.493 nan 8.250 nan 0.000 0.475 203 D N -0.516 119.735 120.400 -0.247 0.000 2.269 203 D HA 0.053 4.693 4.640 -0.000 0.000 0.220 203 D C 1.005 177.165 176.300 -0.232 0.000 0.962 203 D CA 1.797 55.692 54.000 -0.174 0.000 0.884 203 D CB 0.468 41.198 40.800 -0.116 0.000 1.023 203 D HN 0.395 nan 8.370 nan 0.000 0.484 204 V N -3.012 116.690 119.914 -0.353 0.000 3.158 204 V HA 0.955 5.075 4.120 -0.000 0.000 0.311 204 V C -0.017 175.756 176.094 -0.534 0.000 1.181 204 V CA -0.556 61.500 62.300 -0.407 0.000 1.054 204 V CB 1.787 33.508 31.823 -0.168 0.000 1.085 204 V HN 0.182 nan 8.190 nan 0.000 0.446 205 G N -0.785 107.652 108.800 -0.606 0.000 2.550 205 G HA2 0.629 4.589 3.960 -0.000 0.000 0.293 205 G HA3 0.629 4.589 3.960 -0.000 0.000 0.293 205 G C -1.935 173.004 174.900 0.065 0.000 1.402 205 G CA -0.248 44.710 45.100 -0.236 0.000 0.784 205 G HN 1.343 nan 8.290 nan 0.000 0.482 206 V N 0.622 120.761 119.914 0.375 0.000 2.483 206 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 206 V C -0.227 176.104 176.094 0.394 0.000 1.027 206 V CA -1.022 61.522 62.300 0.406 0.000 0.855 206 V CB 1.536 33.503 31.823 0.241 0.000 0.995 206 V HN 0.675 nan 8.190 nan 0.000 0.424 207 K N 3.966 124.532 120.400 0.276 0.000 2.249 207 K HA 0.616 4.936 4.320 -0.000 0.000 0.280 207 K C -1.024 175.580 176.600 0.007 0.000 1.033 207 K CA -0.433 55.876 56.287 0.036 0.000 0.946 207 K CB 1.345 33.708 32.500 -0.230 0.000 1.005 207 K HN 0.416 nan 8.250 nan 0.000 0.469 208 I N 2.515 123.055 120.570 -0.049 0.000 2.441 208 I HA 0.275 4.445 4.170 -0.000 0.000 0.295 208 I C -0.424 175.532 176.117 -0.268 0.000 0.994 208 I CA -0.310 60.927 61.300 -0.105 0.000 1.144 208 I CB 1.641 39.597 38.000 -0.074 0.000 1.314 208 I HN 0.597 nan 8.210 nan 0.000 0.445 209 N N 2.507 121.076 118.700 -0.218 0.000 2.591 209 N HA 0.563 5.303 4.740 -0.000 0.000 0.263 209 N C -1.720 173.746 175.510 -0.073 0.000 1.308 209 N CA -0.493 52.426 53.050 -0.219 0.000 0.837 209 N CB 2.020 40.340 38.487 -0.278 0.000 1.548 209 N HN 0.429 nan 8.380 nan 0.000 0.493 210 S N -0.091 115.620 115.700 0.020 0.000 2.513 210 S HA 0.400 4.870 4.470 -0.000 0.000 0.299 210 S C 0.890 175.510 174.600 0.033 0.000 1.087 210 S CA -0.657 57.554 58.200 0.019 0.000 1.012 210 S CB 0.942 64.173 63.200 0.052 0.000 1.044 210 S HN 0.667 nan 8.310 nan 0.000 0.485 211 R N 3.370 123.893 120.500 0.038 0.000 2.236 211 R HA 0.143 4.483 4.340 -0.000 0.000 0.208 211 R C 1.256 177.593 176.300 0.062 0.000 1.036 211 R CA 1.094 57.234 56.100 0.066 0.000 1.001 211 R CB -0.244 30.114 30.300 0.097 0.000 0.896 211 R HN 0.531 nan 8.270 nan 0.000 0.464 212 K N 0.902 121.335 120.400 0.054 0.000 2.147 212 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 212 K C 1.922 178.523 176.600 0.001 0.000 1.049 212 K CA 1.514 57.830 56.287 0.048 0.000 0.936 212 K CB -0.159 32.385 32.500 0.073 0.000 0.722 212 K HN 0.202 nan 8.250 nan 0.000 0.446 213 I N 0.769 121.344 120.570 0.009 0.000 2.118 213 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 213 I C 2.212 178.318 176.117 -0.017 0.000 1.070 213 I CA 1.048 62.341 61.300 -0.012 0.000 1.327 213 I CB -0.267 37.773 38.000 0.067 0.000 1.034 213 I HN 0.186 nan 8.210 nan 0.000 0.405 214 L N 0.870 122.107 121.223 0.025 0.000 2.072 214 L HA -0.198 4.141 4.340 -0.000 0.000 0.205 214 L C 2.671 179.541 176.870 -0.000 0.000 1.079 214 L CA 1.971 56.832 54.840 0.035 0.000 0.752 214 L CB -1.197 40.924 42.059 0.103 0.000 0.906 214 L HN 0.468 nan 8.230 nan 0.000 0.436 215 Q N -0.941 118.869 119.800 0.017 0.000 2.079 215 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 215 Q C 1.655 177.642 176.000 -0.022 0.000 0.974 215 Q CA 2.334 58.141 55.803 0.006 0.000 0.840 215 Q CB -0.516 28.247 28.738 0.042 0.000 0.898 215 Q HN 0.516 nan 8.270 nan 0.000 0.430 216 T N -2.155 112.377 114.554 -0.036 0.000 3.085 216 T HA 0.071 4.421 4.350 -0.000 0.000 0.263 216 T C 1.817 176.467 174.700 -0.084 0.000 1.127 216 T CA 0.607 62.673 62.100 -0.056 0.000 1.103 216 T CB -0.063 68.715 68.868 -0.150 0.000 0.921 216 T HN 0.124 nan 8.240 nan 0.000 0.510 217 V N 1.385 121.246 119.914 -0.088 0.000 2.343 217 V HA -0.016 4.104 4.120 -0.000 0.000 0.247 217 V C 1.576 177.618 176.094 -0.087 0.000 1.051 217 V CA 0.788 63.039 62.300 -0.082 0.000 1.036 217 V CB -0.446 31.332 31.823 -0.075 0.000 0.654 217 V HN 0.429 nan 8.190 nan 0.000 0.451 218 V N 1.344 121.193 119.914 -0.108 0.000 2.421 218 V HA 0.542 4.662 4.120 -0.000 0.000 0.271 218 V C 0.211 176.265 176.094 -0.067 0.000 1.031 218 V CA 1.028 63.255 62.300 -0.121 0.000 1.032 218 V CB -0.317 31.404 31.823 -0.170 0.000 1.009 218 V HN 0.692 nan 8.190 nan 0.000 0.477 227 K N 0.246 120.705 120.400 0.098 0.000 2.751 227 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 227 K C 0.543 177.216 176.600 0.122 0.000 1.277 227 K CA 0.153 56.492 56.287 0.088 0.000 1.226 227 K CB -1.365 31.162 32.500 0.045 0.000 1.658 227 K HN 0.705 nan 8.250 nan 0.000 0.303 228 F N 0.254 120.209 119.950 0.008 0.000 2.343 228 F HA 0.268 4.795 4.527 -0.000 0.000 0.286 228 F C 2.364 178.170 175.800 0.010 0.000 1.057 228 F CA 0.928 58.932 58.000 0.008 0.000 1.365 228 F CB 0.133 39.138 39.000 0.008 0.000 1.114 228 F HN 0.303 nan 8.300 nan 0.000 0.545 229 A N 1.320 124.132 122.820 -0.014 0.000 1.997 229 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 229 A C -0.361 177.104 177.584 -0.199 0.000 1.172 229 A CA 1.999 53.968 52.037 -0.114 0.000 0.645 229 A CB -2.227 16.822 19.000 0.081 0.000 0.813 229 A HN 0.412 nan 8.150 nan 0.000 0.454 230 P HA -0.097 nan 4.420 nan 0.000 0.219 230 P C 1.519 178.710 177.300 -0.182 0.000 1.146 230 P CA 1.226 64.249 63.100 -0.127 0.000 0.808 230 P CB -0.133 31.518 31.700 -0.082 0.000 0.779 231 V N -0.677 119.057 119.914 -0.299 0.000 2.358 231 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 231 V C 2.465 178.405 176.094 -0.257 0.000 1.047 231 V CA 1.988 64.118 62.300 -0.282 0.000 1.035 231 V CB -1.648 29.960 31.823 -0.359 0.000 0.658 231 V HN 0.205 nan 8.190 nan 0.000 0.452 232 C N -0.111 118.984 119.300 -0.342 0.000 2.425 232 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 232 C C 2.723 177.642 174.990 -0.118 0.000 1.280 232 C CA 0.502 59.394 59.018 -0.209 0.000 1.744 232 C CB -1.152 26.473 27.740 -0.191 0.000 1.989 232 C HN 0.440 nan 8.230 nan 0.000 0.491 233 V N 1.593 121.443 119.914 -0.107 0.000 2.688 233 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 233 V C 2.088 178.145 176.094 -0.062 0.000 1.084 233 V CA 1.717 63.977 62.300 -0.066 0.000 1.103 233 V CB -0.696 31.096 31.823 -0.052 0.000 0.688 233 V HN 0.597 nan 8.190 nan 0.000 0.480 234 I N -0.481 120.046 120.570 -0.072 0.000 2.928 234 I HA -0.037 4.133 4.170 -0.000 0.000 0.266 234 I C 0.947 177.034 176.117 -0.051 0.000 1.234 234 I CA 0.336 61.600 61.300 -0.059 0.000 1.483 234 I CB -0.137 37.826 38.000 -0.061 0.000 1.097 234 I HN 0.185 nan 8.210 nan 0.000 0.455 243 R N 0.535 121.032 120.500 -0.006 0.000 2.075 243 R HA 0.024 4.364 4.340 -0.000 0.000 0.220 243 R C 1.738 178.040 176.300 0.002 0.000 1.118 243 R CA 2.421 58.520 56.100 -0.001 0.000 0.986 243 R CB -1.435 28.865 30.300 -0.001 0.000 0.884 243 R HN 0.826 nan 8.270 nan 0.000 0.439 244 E N -0.537 119.664 120.200 0.001 0.000 2.340 244 E HA 0.074 4.424 4.350 -0.000 0.000 0.194 244 E C 1.894 178.496 176.600 0.003 0.000 0.996 244 E CA 0.700 57.102 56.400 0.003 0.000 0.869 244 E CB 0.058 29.760 29.700 0.002 0.000 0.835 244 E HN 0.533 nan 8.360 nan 0.000 0.493 245 E N 1.627 121.826 120.200 -0.002 0.000 2.409 245 E HA -0.017 4.333 4.350 -0.000 0.000 0.198 245 E C 2.036 178.633 176.600 -0.004 0.000 1.024 245 E CA 1.056 57.454 56.400 -0.005 0.000 0.861 245 E CB -0.788 28.906 29.700 -0.010 0.000 0.788 245 E HN 0.195 nan 8.360 nan 0.000 0.521 246 V N 0.412 120.326 119.914 -0.000 0.000 2.358 246 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 246 V C 2.578 178.686 176.094 0.023 0.000 1.047 246 V CA 1.717 64.019 62.300 0.005 0.000 1.035 246 V CB -0.011 31.820 31.823 0.013 0.000 0.658 246 V HN 0.538 nan 8.190 nan 0.000 0.452 247 V N 0.218 120.148 119.914 0.027 0.000 2.913 247 V HA -0.164 3.956 4.120 -0.000 0.000 0.260 247 V C 2.466 178.579 176.094 0.032 0.000 1.098 247 V CA 1.454 63.776 62.300 0.036 0.000 1.121 247 V CB -0.930 30.909 31.823 0.027 0.000 0.714 247 V HN 0.541 nan 8.190 nan 0.000 0.487 248 A N -0.009 122.823 122.820 0.020 0.000 1.840 248 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 248 A C 2.350 179.946 177.584 0.019 0.000 1.198 248 A CA 2.041 54.087 52.037 0.015 0.000 0.608 248 A CB -0.784 18.220 19.000 0.006 0.000 0.839 248 A HN 0.540 nan 8.150 nan 0.000 0.443 249 Q N -0.120 119.688 119.800 0.013 0.000 2.172 249 Q HA 0.127 4.467 4.340 -0.000 0.000 0.200 249 Q C 2.072 178.095 176.000 0.039 0.000 0.964 249 Q CA 1.464 57.273 55.803 0.011 0.000 0.855 249 Q CB -1.011 27.718 28.738 -0.016 0.000 0.918 249 Q HN 0.711 nan 8.270 nan 0.000 0.444 250 L N -0.132 121.132 121.223 0.070 0.000 2.056 250 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 250 L C 2.994 179.935 176.870 0.119 0.000 1.078 250 L CA 1.057 55.992 54.840 0.160 0.000 0.749 250 L CB -0.560 41.646 42.059 0.245 0.000 0.901 250 L HN 0.468 nan 8.230 nan 0.000 0.433 251 A N 0.184 123.049 122.820 0.075 0.000 2.067 251 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 251 A C 1.863 179.470 177.584 0.038 0.000 1.158 251 A CA 1.167 53.234 52.037 0.050 0.000 0.661 251 A CB -0.457 18.564 19.000 0.035 0.000 0.801 251 A HN 0.348 nan 8.150 nan 0.000 0.452 252 A N -0.700 122.143 122.820 0.039 0.000 3.105 252 A HA 0.631 4.951 4.320 -0.000 0.000 0.272 252 A C 0.853 178.454 177.584 0.029 0.000 1.466 252 A CA -0.122 51.932 52.037 0.028 0.000 1.101 252 A CB -0.514 18.498 19.000 0.021 0.000 1.065 252 A HN 0.441 nan 8.150 nan 0.000 0.643 253 I N -2.370 118.220 120.570 0.033 0.000 3.663 253 I HA 0.253 4.423 4.170 -0.000 0.000 0.263 253 I C 1.236 177.365 176.117 0.020 0.000 1.104 253 I CA 0.498 61.816 61.300 0.029 0.000 1.426 253 I CB 0.894 38.918 38.000 0.041 0.000 1.771 253 I HN 0.374 nan 8.210 nan 0.000 0.402 254 G N 1.938 110.749 108.800 0.019 0.000 5.374 254 G HA2 0.467 4.427 3.960 -0.000 0.000 0.198 254 G HA3 0.467 4.427 3.960 -0.000 0.000 0.198 254 G C -1.237 173.663 174.900 -0.001 0.000 0.812 254 G CA -0.091 45.013 45.100 0.007 0.000 0.614 254 G HN -0.063 nan 8.290 nan 0.000 0.357 255 L N 0.658 121.885 121.223 0.006 0.000 2.356 255 L HA 0.655 4.995 4.340 -0.000 0.000 0.277 255 L C -0.060 176.811 176.870 0.002 0.000 0.996 255 L CA -0.720 54.118 54.840 -0.003 0.000 0.822 255 L CB 2.099 44.163 42.059 0.008 0.000 1.256 255 L HN 0.096 nan 8.230 nan 0.000 0.413 256 E N -0.041 120.155 120.200 -0.006 0.000 2.314 256 E HA 0.243 4.593 4.350 -0.000 0.000 0.262 256 E C 0.788 177.388 176.600 -0.000 0.000 1.093 256 E CA 0.253 56.652 56.400 -0.002 0.000 0.908 256 E CB 1.082 30.778 29.700 -0.006 0.000 1.091 256 E HN 0.554 nan 8.360 nan 0.000 0.425 257 S N 0.047 115.749 115.700 0.004 0.000 2.555 257 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 257 S C 1.616 176.217 174.600 0.002 0.000 0.978 257 S CA 0.885 59.089 58.200 0.006 0.000 0.934 257 S CB -0.897 62.307 63.200 0.008 0.000 0.766 257 S HN 0.548 nan 8.310 nan 0.000 0.533 258 N N 1.398 120.096 118.700 -0.003 0.000 2.216 258 N HA 0.041 4.781 4.740 -0.000 0.000 0.183 258 N C 1.841 177.343 175.510 -0.013 0.000 1.017 258 N CA 1.223 54.269 53.050 -0.007 0.000 0.861 258 N CB -0.957 37.525 38.487 -0.009 0.000 0.986 258 N HN 0.346 nan 8.380 nan 0.000 0.428 259 V N 0.230 120.131 119.914 -0.021 0.000 2.809 259 V HA -0.103 4.017 4.120 -0.000 0.000 0.256 259 V C 2.332 178.406 176.094 -0.033 0.000 1.080 259 V CA 1.095 63.371 62.300 -0.040 0.000 1.102 259 V CB -0.282 31.503 31.823 -0.063 0.000 0.705 259 V HN 0.492 nan 8.190 nan 0.000 0.475 260 V N 0.160 120.070 119.914 -0.007 0.000 2.255 260 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 260 V C 2.363 178.467 176.094 0.017 0.000 1.051 260 V CA 2.475 64.786 62.300 0.018 0.000 1.018 260 V CB -0.759 31.080 31.823 0.028 0.000 0.641 260 V HN 0.596 nan 8.190 nan 0.000 0.445 261 D N 0.252 120.657 120.400 0.008 0.000 2.157 261 D HA -0.247 4.393 4.640 -0.000 0.000 0.191 261 D C 2.213 178.517 176.300 0.006 0.000 1.004 261 D CA 1.977 55.982 54.000 0.008 0.000 0.854 261 D CB -0.289 40.513 40.800 0.003 0.000 0.936 261 D HN 0.472 nan 8.370 nan 0.000 0.446 262 A N 0.764 123.580 122.820 -0.007 0.000 1.851 262 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 262 A C 2.461 180.043 177.584 -0.003 0.000 1.195 262 A CA 1.371 53.400 52.037 -0.015 0.000 0.622 262 A CB -0.861 18.116 19.000 -0.039 0.000 0.831 262 A HN 0.200 nan 8.150 nan 0.000 0.444 263 I N -0.895 119.674 120.570 -0.002 0.000 2.133 263 I HA -0.220 3.950 4.170 -0.000 0.000 0.238 263 I C 2.614 178.774 176.117 0.073 0.000 1.074 263 I CA 1.708 63.034 61.300 0.044 0.000 1.342 263 I CB -0.779 37.269 38.000 0.080 0.000 1.053 263 I HN 0.296 nan 8.210 nan 0.000 0.404 264 T N 0.472 115.066 114.554 0.067 0.000 2.656 264 T HA -0.300 4.050 4.350 -0.000 0.000 0.262 264 T C 1.797 176.520 174.700 0.038 0.000 1.070 264 T CA 2.398 64.528 62.100 0.050 0.000 1.160 264 T CB -0.477 68.412 68.868 0.035 0.000 0.855 264 T HN 0.575 nan 8.240 nan 0.000 0.456 265 S N 0.326 116.045 115.700 0.031 0.000 2.517 265 S HA 0.016 4.486 4.470 -0.000 0.000 0.214 265 S C 2.094 176.714 174.600 0.033 0.000 0.991 265 S CA 0.824 59.040 58.200 0.026 0.000 0.906 265 S CB -0.308 62.904 63.200 0.019 0.000 0.789 265 S HN 0.743 nan 8.310 nan 0.000 0.513 266 T N 1.357 115.934 114.554 0.039 0.000 2.770 266 T HA 0.081 4.431 4.350 -0.000 0.000 0.258 266 T C 1.668 176.402 174.700 0.058 0.000 1.039 266 T CA 0.583 62.713 62.100 0.051 0.000 1.143 266 T CB -0.774 68.123 68.868 0.047 0.000 0.866 266 T HN 0.170 nan 8.240 nan 0.000 0.428 267 L N 2.932 124.182 121.223 0.045 0.000 2.064 267 L HA -0.125 4.215 4.340 -0.000 0.000 0.216 267 L C 2.899 179.773 176.870 0.006 0.000 1.077 267 L CA 2.123 56.973 54.840 0.018 0.000 0.766 267 L CB -1.512 40.557 42.059 0.016 0.000 0.890 267 L HN 0.646 nan 8.230 nan 0.000 0.435 268 S N -1.985 113.728 115.700 0.021 0.000 2.603 268 S HA 0.089 4.559 4.470 -0.000 0.000 0.220 268 S C 0.769 175.395 174.600 0.044 0.000 0.967 268 S CA -0.239 57.973 58.200 0.019 0.000 0.920 268 S CB -0.639 62.571 63.200 0.018 0.000 0.773 268 S HN 0.275 nan 8.310 nan 0.000 0.529 269 L N 1.804 123.074 121.223 0.078 0.000 2.360 269 L HA 0.259 4.599 4.340 -0.000 0.000 0.276 269 L C 0.844 177.843 176.870 0.215 0.000 1.121 269 L CA -0.583 54.333 54.840 0.126 0.000 0.845 269 L CB 0.686 42.828 42.059 0.139 0.000 1.143 269 L HN 0.018 nan 8.230 nan 0.000 0.452 270 K N 0.331 120.843 120.400 0.187 0.000 2.414 270 K HA 0.172 4.492 4.320 -0.000 0.000 0.204 270 K C 0.155 176.925 176.600 0.284 0.000 1.026 270 K CA 0.066 56.491 56.287 0.231 0.000 1.108 270 K CB 0.635 33.205 32.500 0.117 0.000 0.855 270 K HN 0.908 nan 8.250 nan 0.000 0.517 271 T N -3.345 111.313 114.554 0.173 0.000 2.900 271 T HA 0.530 4.880 4.350 -0.000 0.000 0.303 271 T C 1.018 175.500 174.700 -0.364 0.000 1.142 271 T CA -0.817 61.267 62.100 -0.027 0.000 1.007 271 T CB 1.283 70.146 68.868 -0.008 0.000 1.156 271 T HN -0.069 nan 8.240 nan 0.000 0.490 272 I N 0.736 121.000 120.570 -0.511 0.000 2.286 272 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 272 I C 1.874 177.830 176.117 -0.268 0.000 1.115 272 I CA 1.230 62.197 61.300 -0.555 0.000 1.392 272 I CB -0.251 37.528 38.000 -0.369 0.000 1.065 272 I HN 0.686 nan 8.210 nan 0.000 0.418 273 D N 0.729 121.034 120.400 -0.158 0.000 2.133 273 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 273 D C 2.033 178.286 176.300 -0.078 0.000 0.997 273 D CA 1.303 55.251 54.000 -0.087 0.000 0.840 273 D CB -0.236 40.534 40.800 -0.049 0.000 0.947 273 D HN 0.397 nan 8.370 nan 0.000 0.452 274 E N -0.406 119.744 120.200 -0.083 0.000 2.106 274 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 274 E C 2.007 178.575 176.600 -0.053 0.000 0.984 274 E CA 0.392 56.765 56.400 -0.045 0.000 0.806 274 E CB 0.173 29.867 29.700 -0.010 0.000 0.750 274 E HN 0.139 nan 8.360 nan 0.000 0.458 275 I N 0.563 121.068 120.570 -0.108 0.000 2.286 275 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 275 I C 2.371 178.441 176.117 -0.077 0.000 1.104 275 I CA 1.032 62.278 61.300 -0.091 0.000 1.397 275 I CB -1.438 36.465 38.000 -0.161 0.000 1.072 275 I HN 0.072 nan 8.210 nan 0.000 0.417 276 A N -0.078 122.690 122.820 -0.086 0.000 1.898 276 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 276 A C 2.006 179.572 177.584 -0.030 0.000 1.181 276 A CA 0.803 52.810 52.037 -0.049 0.000 0.620 276 A CB -0.699 18.273 19.000 -0.047 0.000 0.819 276 A HN 0.479 nan 8.150 nan 0.000 0.442 277 Q N -0.714 119.067 119.800 -0.032 0.000 2.600 277 Q HA 0.124 4.464 4.340 -0.000 0.000 0.276 277 Q C 0.798 176.788 176.000 -0.016 0.000 1.006 277 Q CA 0.060 55.852 55.803 -0.018 0.000 0.942 277 Q CB -0.166 28.562 28.738 -0.017 0.000 1.383 277 Q HN 0.488 nan 8.270 nan 0.000 0.414 278 R N -1.924 118.564 120.500 -0.019 0.000 4.561 278 R HA 0.032 4.372 4.340 -0.000 0.000 0.041 278 R C 1.498 177.779 176.300 -0.031 0.000 0.784 278 R CA 1.021 57.108 56.100 -0.022 0.000 2.141 278 R CB -0.597 29.689 30.300 -0.025 0.000 1.281 278 R HN 0.194 nan 8.270 nan 0.000 0.448 279 I N 0.716 121.255 120.570 -0.053 0.000 3.035 279 I HA 0.406 4.576 4.170 -0.000 0.000 0.271 279 I C 0.809 176.914 176.117 -0.020 0.000 1.190 279 I CA 1.265 62.511 61.300 -0.090 0.000 1.472 279 I CB -0.380 37.494 38.000 -0.210 0.000 1.116 279 I HN 0.415 nan 8.210 nan 0.000 0.443 280 G N 0.886 109.690 108.800 0.007 0.000 3.014 280 G HA2 0.183 4.143 3.960 -0.000 0.000 0.683 280 G HA3 0.183 4.143 3.960 -0.000 0.000 0.683 280 G C 0.066 175.000 174.900 0.056 0.000 1.271 280 G CA 0.356 45.486 45.100 0.050 0.000 0.843 280 G HN 1.267 nan 8.290 nan 0.000 0.612 281 E N 0.172 120.390 120.200 0.031 0.000 2.418 281 E HA 0.195 4.545 4.350 -0.000 0.000 0.197 281 E C 1.832 178.455 176.600 0.038 0.000 1.026 281 E CA 2.150 58.564 56.400 0.023 0.000 0.862 281 E CB 0.001 29.705 29.700 0.006 0.000 0.799 281 E HN 1.062 nan 8.360 nan 0.000 0.518 282 E N 0.987 121.215 120.200 0.047 0.000 2.371 282 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 282 E C 0.546 177.175 176.600 0.047 0.000 1.012 282 E CA 0.547 56.968 56.400 0.035 0.000 0.860 282 E CB -0.749 28.962 29.700 0.019 0.000 0.811 282 E HN 0.492 nan 8.360 nan 0.000 0.502 283 H N 0.248 119.317 119.070 -0.001 0.000 2.790 283 H HA 0.097 4.653 4.556 0.000 0.000 0.358 283 H C 1.036 176.367 175.328 0.006 0.000 1.103 283 H CA 0.555 56.605 56.048 0.002 0.000 1.426 283 H CB 1.100 30.863 29.762 0.001 0.000 1.424 283 H HN 0.392 nan 8.280 nan 0.000 0.599 284 E N 2.751 122.923 120.200 -0.046 0.000 2.108 284 E HA -0.275 4.075 4.350 -0.000 0.000 0.203 284 E C 1.938 178.643 176.600 0.175 0.000 1.022 284 E CA 1.656 58.093 56.400 0.063 0.000 0.823 284 E CB 0.026 29.735 29.700 0.014 0.000 0.744 284 E HN 0.741 nan 8.360 nan 0.000 0.456 285 A N 0.591 123.610 122.820 0.331 0.000 1.877 285 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 285 A C 2.463 180.103 177.584 0.094 0.000 1.186 285 A CA 1.991 54.123 52.037 0.159 0.000 0.620 285 A CB -0.750 18.293 19.000 0.072 0.000 0.822 285 A HN 0.280 nan 8.150 nan 0.000 0.443 286 V N -3.115 116.851 119.914 0.087 0.000 2.788 286 V HA 0.114 4.234 4.120 -0.000 0.000 0.251 286 V C 2.613 178.735 176.094 0.046 0.000 1.068 286 V CA 1.720 64.040 62.300 0.035 0.000 1.090 286 V CB -1.585 30.243 31.823 0.009 0.000 0.710 286 V HN 0.576 nan 8.190 nan 0.000 0.467 287 R N 0.724 121.263 120.500 0.064 0.000 2.096 287 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 287 R C 2.012 178.352 176.300 0.066 0.000 1.127 287 R CA 1.859 57.991 56.100 0.054 0.000 0.968 287 R CB -1.309 29.016 30.300 0.043 0.000 0.861 287 R HN 0.774 nan 8.270 nan 0.000 0.440 288 E N 0.436 120.682 120.200 0.075 0.000 2.015 288 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 288 E C 2.218 178.892 176.600 0.123 0.000 0.991 288 E CA 1.203 57.657 56.400 0.090 0.000 0.802 288 E CB -0.187 29.558 29.700 0.075 0.000 0.759 288 E HN 0.460 nan 8.360 nan 0.000 0.447 289 L N 0.638 121.919 121.223 0.097 0.000 2.129 289 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 289 L C 2.574 179.549 176.870 0.175 0.000 1.087 289 L CA 1.242 56.156 54.840 0.122 0.000 0.757 289 L CB -0.270 41.828 42.059 0.066 0.000 0.896 289 L HN 0.086 nan 8.230 nan 0.000 0.434 290 R N -0.782 119.784 120.500 0.110 0.000 2.093 290 R HA -0.123 4.217 4.340 -0.000 0.000 0.224 290 R C 1.907 178.270 176.300 0.104 0.000 1.101 290 R CA 1.041 57.197 56.100 0.093 0.000 0.979 290 R CB -0.226 30.103 30.300 0.048 0.000 0.877 290 R HN 0.232 nan 8.270 nan 0.000 0.441 291 D N 0.440 120.905 120.400 0.109 0.000 2.097 291 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 291 D C 1.481 177.853 176.300 0.120 0.000 0.989 291 D CA 1.055 55.112 54.000 0.096 0.000 0.827 291 D CB -0.060 40.794 40.800 0.089 0.000 0.966 291 D HN 0.045 nan 8.370 nan 0.000 0.456 292 F N 1.430 121.399 119.950 0.032 0.000 2.010 292 F HA -0.242 4.285 4.527 -0.000 0.000 0.296 292 F C 2.224 178.052 175.800 0.046 0.000 1.146 292 F CA 2.438 60.457 58.000 0.032 0.000 1.181 292 F CB -0.787 38.234 39.000 0.035 0.000 0.965 292 F HN 0.064 nan 8.300 nan 0.000 0.480 293 I N -0.573 120.142 120.570 0.241 0.000 2.185 293 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 293 I C 2.007 178.126 176.117 0.003 0.000 1.088 293 I CA 2.396 63.763 61.300 0.111 0.000 1.347 293 I CB -1.926 36.194 38.000 0.200 0.000 1.041 293 I HN 0.196 nan 8.210 nan 0.000 0.415 294 T N 0.053 114.620 114.554 0.022 0.000 2.821 294 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 294 T C 1.881 176.566 174.700 -0.025 0.000 1.046 294 T CA 1.701 63.806 62.100 0.008 0.000 1.139 294 T CB -0.297 68.584 68.868 0.021 0.000 0.871 294 T HN 0.535 nan 8.240 nan 0.000 0.454 295 Q N 0.110 119.870 119.800 -0.067 0.000 2.016 295 Q HA -0.001 4.339 4.340 -0.000 0.000 0.200 295 Q C 2.435 178.371 176.000 -0.106 0.000 0.978 295 Q CA 1.004 56.754 55.803 -0.087 0.000 0.833 295 Q CB -0.186 28.485 28.738 -0.112 0.000 0.895 295 Q HN 0.406 nan 8.270 nan 0.000 0.427 296 I N 1.168 121.591 120.570 -0.246 0.000 2.208 296 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 296 I C 2.058 178.181 176.117 0.010 0.000 1.097 296 I CA 1.511 62.715 61.300 -0.159 0.000 1.363 296 I CB -0.798 37.025 38.000 -0.295 0.000 1.051 296 I HN 0.340 nan 8.210 nan 0.000 0.413 297 E N 0.796 120.997 120.200 0.001 0.000 2.085 297 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 297 E C 2.253 178.861 176.600 0.012 0.000 0.994 297 E CA 1.541 57.962 56.400 0.033 0.000 0.801 297 E CB -0.099 29.622 29.700 0.035 0.000 0.743 297 E HN 0.500 nan 8.360 nan 0.000 0.453 298 A N -0.041 122.783 122.820 0.006 0.000 2.067 298 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 298 A C 1.857 179.437 177.584 -0.005 0.000 1.158 298 A CA 0.910 52.945 52.037 -0.003 0.000 0.661 298 A CB -0.442 18.559 19.000 0.002 0.000 0.801 298 A HN 0.410 nan 8.150 nan 0.000 0.452 299 Y N -0.573 119.664 120.300 -0.105 0.000 2.365 299 Y HA 0.283 4.833 4.550 -0.000 0.000 0.293 299 Y C 1.533 177.285 175.900 -0.247 0.000 1.119 299 Y CA 1.262 59.279 58.100 -0.139 0.000 1.203 299 Y CB 0.322 38.728 38.460 -0.089 0.000 1.026 299 Y HN 0.431 nan 8.280 nan 0.000 0.549 300 G N -1.366 107.330 108.800 -0.173 0.000 2.148 300 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.120 300 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.120 300 G C -0.080 174.578 174.900 -0.403 0.000 1.034 300 G CA -0.099 44.803 45.100 -0.330 0.000 0.710 300 G HN 0.223 nan 8.290 nan 0.000 0.495 301 F N 1.574 121.556 119.950 0.053 0.000 2.791 301 F HA 0.417 4.944 4.527 -0.000 0.000 0.308 301 F C 2.058 177.978 175.800 0.201 0.000 1.138 301 F CA -0.153 57.855 58.000 0.015 0.000 1.294 301 F CB 0.528 39.401 39.000 -0.212 0.000 0.975 301 F HN 0.150 nan 8.300 nan 0.000 0.512 302 G N -0.052 108.918 108.800 0.283 0.000 2.469 302 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 302 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 302 G C 1.299 176.373 174.900 0.291 0.000 1.136 302 G CA 1.079 46.319 45.100 0.233 0.000 0.759 302 G HN 0.193 nan 8.290 nan 0.000 0.562 303 D N -0.869 119.748 120.400 0.361 0.000 2.349 303 D HA 0.032 4.672 4.640 -0.000 0.000 0.224 303 D C 1.625 178.079 176.300 0.255 0.000 1.029 303 D CA 0.149 54.307 54.000 0.262 0.000 0.879 303 D CB -0.029 40.879 40.800 0.180 0.000 0.906 303 D HN 0.528 nan 8.370 nan 0.000 0.528 304 W N 1.167 122.570 121.300 0.171 0.000 2.580 304 W HA 0.065 4.725 4.660 0.000 0.000 0.287 304 W C 1.043 177.652 176.519 0.151 0.000 1.175 304 W CA -0.046 57.381 57.345 0.138 0.000 1.409 304 W CB -0.878 28.660 29.460 0.130 0.000 1.101 304 W HN -0.294 nan 8.180 nan 0.000 0.558 305 V N 1.101 121.271 119.914 0.425 0.000 3.096 305 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 305 V C -0.045 176.238 176.094 0.315 0.000 1.088 305 V CA -0.807 61.708 62.300 0.360 0.000 1.129 305 V CB 1.311 33.359 31.823 0.375 0.000 1.014 305 V HN 0.114 nan 8.190 nan 0.000 0.486 306 I N 2.311 123.062 120.570 0.302 0.000 2.787 306 I HA 0.452 4.622 4.170 -0.000 0.000 0.294 306 I C -1.464 174.780 176.117 0.212 0.000 1.365 306 I CA -0.759 60.695 61.300 0.257 0.000 1.029 306 I CB 2.136 40.289 38.000 0.255 0.000 1.313 306 I HN 0.818 nan 8.210 nan 0.000 0.431 307 F N 7.089 127.089 119.950 0.083 0.000 2.396 307 F HA 0.515 5.042 4.527 -0.000 0.000 0.343 307 F C -0.514 175.286 175.800 0.000 0.000 1.104 307 F CA 0.331 58.353 58.000 0.037 0.000 1.161 307 F CB 0.726 39.749 39.000 0.038 0.000 1.146 307 F HN 0.367 nan 8.300 nan 0.000 0.522 308 D N 4.505 124.313 120.400 -0.988 0.000 2.470 308 D HA 0.247 4.887 4.640 -0.000 0.000 0.233 308 D C 0.249 176.064 176.300 -0.808 0.000 1.372 308 D CA -0.087 53.517 54.000 -0.660 0.000 0.994 308 D CB 1.770 42.342 40.800 -0.380 0.000 1.377 308 D HN 0.708 nan 8.370 nan 0.000 0.586 309 A N 2.339 124.794 122.820 -0.609 0.000 2.131 309 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 309 A C 1.719 179.194 177.584 -0.182 0.000 1.158 309 A CA 1.829 53.687 52.037 -0.299 0.000 0.665 309 A CB -0.210 18.801 19.000 0.018 0.000 0.795 309 A HN 0.512 nan 8.150 nan 0.000 0.460 310 S N -0.937 114.655 115.700 -0.181 0.000 2.631 310 S HA 0.229 4.699 4.470 -0.000 0.000 0.217 310 S C 0.258 174.782 174.600 -0.127 0.000 0.958 310 S CA -0.058 58.072 58.200 -0.117 0.000 0.920 310 S CB -0.474 62.667 63.200 -0.099 0.000 0.776 310 S HN 0.092 nan 8.310 nan 0.000 0.517 311 V N 3.251 123.062 119.914 -0.171 0.000 2.421 311 V HA 0.186 4.306 4.120 -0.000 0.000 0.271 311 V C 0.840 176.886 176.094 -0.081 0.000 1.031 311 V CA 0.174 62.391 62.300 -0.139 0.000 1.032 311 V CB 0.652 32.371 31.823 -0.172 0.000 1.009 311 V HN 0.558 nan 8.190 nan 0.000 0.477 312 V N 2.526 122.412 119.914 -0.046 0.000 3.172 312 V HA 0.423 4.543 4.120 -0.000 0.000 0.343 312 V C 0.535 176.642 176.094 0.023 0.000 1.429 312 V CA -0.652 61.644 62.300 -0.006 0.000 1.149 312 V CB 0.097 31.907 31.823 -0.022 0.000 1.106 312 V HN 0.648 nan 8.190 nan 0.000 0.526 313 R N 2.612 123.131 120.500 0.032 0.000 2.605 313 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 313 R C 1.207 177.594 176.300 0.146 0.000 1.418 313 R CA 1.103 57.235 56.100 0.053 0.000 1.102 313 R CB -0.623 29.695 30.300 0.030 0.000 1.131 313 R HN 1.190 nan 8.270 nan 0.000 0.554 314 G N 3.720 112.579 108.800 0.099 0.000 2.291 314 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.271 314 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.271 314 G C 0.300 175.346 174.900 0.244 0.000 1.099 314 G CA 0.206 45.371 45.100 0.110 0.000 0.919 314 G HN 0.639 nan 8.290 nan 0.000 0.496 315 L N -0.660 120.683 121.223 0.200 0.000 2.552 315 L HA 0.489 4.829 4.340 -0.000 0.000 0.227 315 L C 2.599 179.572 176.870 0.172 0.000 1.146 315 L CA 1.763 56.742 54.840 0.231 0.000 0.858 315 L CB -0.091 42.053 42.059 0.142 0.000 0.969 315 L HN 0.515 nan 8.230 nan 0.000 0.451 316 A N -0.491 122.402 122.820 0.121 0.000 2.014 316 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 316 A C 2.012 179.663 177.584 0.112 0.000 1.163 316 A CA 1.480 53.575 52.037 0.095 0.000 0.652 316 A CB -0.665 18.367 19.000 0.053 0.000 0.808 316 A HN 0.708 nan 8.150 nan 0.000 0.449 317 Y N -1.693 118.570 120.300 -0.062 0.000 2.500 317 Y HA 0.349 4.899 4.550 0.000 0.000 0.270 317 Y C 0.247 176.050 175.900 -0.163 0.000 1.134 317 Y CA -0.629 57.374 58.100 -0.160 0.000 1.293 317 Y CB -0.066 38.236 38.460 -0.263 0.000 1.063 317 Y HN 0.264 nan 8.280 nan 0.000 0.534 318 Y N -0.528 119.786 120.300 0.024 0.000 2.480 318 Y HA 0.305 4.855 4.550 -0.000 0.000 0.323 318 Y C 1.360 177.257 175.900 -0.004 0.000 1.267 318 Y CA -0.182 57.902 58.100 -0.027 0.000 1.336 318 Y CB 1.684 40.158 38.460 0.024 0.000 1.361 318 Y HN -0.187 nan 8.280 nan 0.000 0.518 319 T N -1.046 113.627 114.554 0.198 0.000 2.989 319 T HA 0.260 4.610 4.350 -0.000 0.000 0.250 319 T C 0.550 175.296 174.700 0.077 0.000 0.981 319 T CA 0.547 62.710 62.100 0.105 0.000 0.980 319 T CB 0.468 69.383 68.868 0.078 0.000 1.133 319 T HN 0.902 nan 8.240 nan 0.000 0.489 320 G N 0.598 109.431 108.800 0.055 0.000 3.382 320 G HA2 0.563 4.523 3.960 -0.000 0.000 0.183 320 G HA3 0.563 4.523 3.960 -0.000 0.000 0.183 320 G C -0.877 174.013 174.900 -0.017 0.000 1.246 320 G CA -0.704 44.410 45.100 0.023 0.000 0.828 320 G HN 0.283 nan 8.290 nan 0.000 0.728 321 I N 2.008 122.550 120.570 -0.045 0.000 2.533 321 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 321 I C 0.672 176.712 176.117 -0.129 0.000 1.109 321 I CA -0.235 61.008 61.300 -0.095 0.000 1.412 321 I CB 1.006 38.910 38.000 -0.160 0.000 1.396 321 I HN 0.252 nan 8.210 nan 0.000 0.543 322 V N 5.515 125.322 119.914 -0.178 0.000 3.093 322 V HA 0.792 4.912 4.120 -0.000 0.000 0.320 322 V C -0.598 175.451 176.094 -0.074 0.000 1.093 322 V CA -0.502 61.590 62.300 -0.345 0.000 1.016 322 V CB 1.808 33.382 31.823 -0.416 0.000 1.096 322 V HN 0.687 nan 8.190 nan 0.000 0.452 323 F N -1.329 118.447 119.950 -0.289 0.000 2.741 323 F HA 0.884 5.411 4.527 -0.000 0.000 0.313 323 F C -0.841 174.888 175.800 -0.119 0.000 1.153 323 F CA -0.806 57.085 58.000 -0.181 0.000 0.931 323 F CB 1.831 40.745 39.000 -0.143 0.000 1.335 323 F HN 0.795 nan 8.300 nan 0.000 0.460 324 E N 0.624 120.893 120.200 0.116 0.000 2.343 324 E HA 0.495 4.845 4.350 -0.000 0.000 0.288 324 E C -0.871 175.829 176.600 0.166 0.000 0.907 324 E CA -0.772 55.650 56.400 0.037 0.000 0.792 324 E CB 1.967 31.646 29.700 -0.034 0.000 1.275 324 E HN 1.167 nan 8.360 nan 0.000 0.402 325 G N 2.658 111.521 108.800 0.105 0.000 2.539 325 G HA2 0.528 4.488 3.960 -0.000 0.000 0.258 325 G HA3 0.528 4.488 3.960 -0.000 0.000 0.258 325 G C -0.726 174.341 174.900 0.278 0.000 1.202 325 G CA -0.029 45.158 45.100 0.145 0.000 0.851 325 G HN 0.442 nan 8.290 nan 0.000 0.556 326 F N -0.492 119.464 119.950 0.009 0.000 2.725 326 F HA 0.383 4.910 4.527 -0.000 0.000 0.309 326 F C -0.955 174.877 175.800 0.052 0.000 1.132 326 F CA -2.072 55.943 58.000 0.026 0.000 0.957 326 F CB 0.953 39.965 39.000 0.020 0.000 1.286 326 F HN 0.573 nan 8.300 nan 0.000 0.440 327 D N 2.459 122.870 120.400 0.018 0.000 2.351 327 D HA 0.206 4.846 4.640 -0.000 0.000 0.251 327 D C 0.343 176.607 176.300 -0.060 0.000 1.137 327 D CA -0.454 53.516 54.000 -0.050 0.000 0.879 327 D CB 1.788 42.710 40.800 0.202 0.000 1.181 327 D HN 0.822 nan 8.370 nan 0.000 0.448 328 R N 1.511 121.896 120.500 -0.192 0.000 2.189 328 R HA -0.066 4.274 4.340 -0.000 0.000 0.218 328 R C 0.440 176.778 176.300 0.064 0.000 1.074 328 R CA 0.622 56.685 56.100 -0.062 0.000 0.991 328 R CB 0.067 30.287 30.300 -0.133 0.000 0.883 328 R HN 0.508 nan 8.270 nan 0.000 0.457 329 D N 0.073 120.493 120.400 0.035 0.000 2.363 329 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 329 D C 0.880 177.196 176.300 0.028 0.000 1.020 329 D CA 0.715 54.731 54.000 0.027 0.000 0.892 329 D CB 0.088 40.892 40.800 0.007 0.000 0.900 329 D HN 0.364 nan 8.370 nan 0.000 0.531 330 G N 1.643 110.490 108.800 0.079 0.000 2.314 330 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.292 330 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.292 330 G C 0.846 175.723 174.900 -0.038 0.000 1.059 330 G CA 0.215 45.353 45.100 0.064 0.000 0.982 330 G HN 0.233 nan 8.290 nan 0.000 0.505 331 N N -1.030 117.596 118.700 -0.124 0.000 2.463 331 N HA 0.215 4.955 4.740 -0.000 0.000 0.183 331 N C 0.640 175.834 175.510 -0.527 0.000 1.064 331 N CA 0.619 53.431 53.050 -0.398 0.000 0.879 331 N CB 0.238 38.325 38.487 -0.667 0.000 1.148 331 N HN 0.472 nan 8.380 nan 0.000 0.451 332 F N 0.693 120.665 119.950 0.035 0.000 2.557 332 F HA 0.648 5.175 4.527 -0.000 0.000 0.336 332 F C 1.413 177.233 175.800 0.032 0.000 1.058 332 F CA -1.111 56.907 58.000 0.030 0.000 0.988 332 F CB 0.420 39.438 39.000 0.030 0.000 1.275 332 F HN -0.203 nan 8.300 nan 0.000 0.488 333 R N 0.542 121.183 120.500 0.235 0.000 2.896 333 R HA 0.676 5.016 4.340 -0.000 0.000 0.283 333 R C -0.061 176.308 176.300 0.116 0.000 1.201 333 R CA -0.127 56.046 56.100 0.121 0.000 1.178 333 R CB -0.876 29.466 30.300 0.072 0.000 1.152 333 R HN 1.019 nan 8.270 nan 0.000 0.590 334 A N -0.040 122.815 122.820 0.057 0.000 2.477 334 A HA 0.419 4.739 4.320 -0.000 0.000 0.246 334 A C 1.280 178.847 177.584 -0.027 0.000 1.078 334 A CA -0.422 51.638 52.037 0.038 0.000 0.770 334 A CB 0.224 19.224 19.000 0.001 0.000 1.011 334 A HN 0.674 nan 8.150 nan 0.000 0.494 335 L N 1.991 123.175 121.223 -0.066 0.000 2.027 335 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 335 L C 1.242 177.829 176.870 -0.471 0.000 1.074 335 L CA 1.628 56.325 54.840 -0.238 0.000 0.745 335 L CB -1.767 40.144 42.059 -0.246 0.000 0.898 335 L HN 0.997 nan 8.230 nan 0.000 0.433 336 C N -3.858 115.202 119.300 -0.400 0.000 3.318 336 C HA 0.887 5.347 4.460 -0.000 0.000 0.322 336 C C -0.068 174.818 174.990 -0.173 0.000 1.398 336 C CA -0.453 58.342 59.018 -0.372 0.000 1.339 336 C CB 1.268 28.633 27.740 -0.626 0.000 1.668 336 C HN 0.432 nan 8.230 nan 0.000 0.462 337 G N -0.522 108.205 108.800 -0.121 0.000 2.761 337 G HA2 0.853 4.813 3.960 -0.000 0.000 0.296 337 G HA3 0.853 4.813 3.960 -0.000 0.000 0.296 337 G C -0.660 174.084 174.900 -0.260 0.000 1.416 337 G CA 0.326 45.309 45.100 -0.195 0.000 1.105 337 G HN 2.107 nan 8.290 nan 0.000 0.565 338 G N -0.900 107.392 108.800 -0.847 0.000 2.561 338 G HA2 1.072 5.032 3.960 -0.000 0.000 0.310 338 G HA3 1.072 5.032 3.960 -0.000 0.000 0.310 338 G C -0.100 173.954 174.900 -1.410 0.000 1.292 338 G CA 0.365 44.987 45.100 -0.796 0.000 0.811 338 G HN 2.025 nan 8.290 nan 0.000 0.482 339 G N -1.121 107.217 108.800 -0.770 0.000 2.399 339 G HA2 0.547 4.507 3.960 -0.000 0.000 0.256 339 G HA3 0.547 4.507 3.960 -0.000 0.000 0.256 339 G C -1.421 173.305 174.900 -0.290 0.000 1.236 339 G CA -0.071 44.706 45.100 -0.539 0.000 0.914 339 G HN 0.908 nan 8.290 nan 0.000 0.482 340 R N -0.458 119.893 120.500 -0.247 0.000 2.437 340 R HA 0.643 4.983 4.340 -0.000 0.000 0.310 340 R C -1.456 174.789 176.300 -0.091 0.000 0.955 340 R CA -0.799 55.161 56.100 -0.233 0.000 0.851 340 R CB 1.072 31.320 30.300 -0.085 0.000 1.161 340 R HN 0.787 nan 8.270 nan 0.000 0.446 341 Y N 2.370 122.725 120.300 0.091 0.000 2.662 341 Y HA 0.377 4.927 4.550 -0.000 0.000 0.358 341 Y C -0.305 175.566 175.900 -0.047 0.000 1.041 341 Y CA -1.693 56.380 58.100 -0.044 0.000 1.184 341 Y CB 0.637 38.914 38.460 -0.305 0.000 1.114 341 Y HN 0.553 nan 8.280 nan 0.000 0.650 342 D N 0.759 121.226 120.400 0.113 0.000 2.221 342 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 342 D C 0.718 177.059 176.300 0.067 0.000 0.982 342 D CA 1.297 55.343 54.000 0.076 0.000 0.857 342 D CB 0.119 40.944 40.800 0.040 0.000 0.934 342 D HN 0.525 nan 8.370 nan 0.000 0.475 343 N N 0.548 119.281 118.700 0.055 0.000 2.370 343 N HA -0.023 4.717 4.740 -0.000 0.000 0.198 343 N C 1.579 177.090 175.510 0.001 0.000 1.156 343 N CA -0.103 52.957 53.050 0.016 0.000 0.839 343 N CB 0.288 38.771 38.487 -0.006 0.000 0.989 343 N HN 0.166 nan 8.380 nan 0.000 0.468 344 L N 0.848 122.092 121.223 0.035 0.000 1.970 344 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 344 L C 1.794 178.727 176.870 0.104 0.000 1.071 344 L CA 1.699 56.536 54.840 -0.005 0.000 0.751 344 L CB -0.663 41.368 42.059 -0.047 0.000 0.889 344 L HN 0.123 nan 8.230 nan 0.000 0.432 345 L N -0.906 120.364 121.223 0.078 0.000 2.109 345 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 345 L C 2.402 179.318 176.870 0.075 0.000 1.086 345 L CA 1.575 56.470 54.840 0.091 0.000 0.760 345 L CB -1.314 40.759 42.059 0.023 0.000 0.910 345 L HN 0.488 nan 8.230 nan 0.000 0.437 346 T N -4.811 109.758 114.554 0.025 0.000 2.962 346 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 346 T C 1.780 176.450 174.700 -0.051 0.000 1.088 346 T CA 1.404 63.500 62.100 -0.007 0.000 1.127 346 T CB -0.485 68.375 68.868 -0.013 0.000 0.883 346 T HN 0.135 nan 8.240 nan 0.000 0.493 347 T N 1.144 115.640 114.554 -0.097 0.000 2.746 347 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 347 T C 0.958 175.400 174.700 -0.430 0.000 1.039 347 T CA 1.201 63.132 62.100 -0.282 0.000 1.142 347 T CB -0.494 68.130 68.868 -0.406 0.000 0.866 347 T HN 0.614 nan 8.240 nan 0.000 0.444 348 Y N 0.449 120.716 120.300 -0.054 0.000 2.471 348 Y HA 0.380 4.929 4.550 -0.000 0.000 0.286 348 Y C 1.691 177.562 175.900 -0.048 0.000 1.188 348 Y CA -0.077 57.988 58.100 -0.059 0.000 1.286 348 Y CB 0.011 38.427 38.460 -0.073 0.000 1.072 348 Y HN 0.314 nan 8.280 nan 0.000 0.517 349 G N 0.005 108.816 108.800 0.018 0.000 2.145 349 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.176 349 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.176 349 G C -0.004 174.903 174.900 0.013 0.000 1.013 349 G CA 0.052 45.155 45.100 0.005 0.000 0.689 349 G HN 0.296 nan 8.290 nan 0.000 0.506 350 S N 0.676 116.386 115.700 0.018 0.000 2.549 350 S HA 0.569 5.039 4.470 -0.000 0.000 0.279 350 S C 0.208 174.808 174.600 -0.001 0.000 1.321 350 S CA -0.305 57.900 58.200 0.009 0.000 1.054 350 S CB 1.215 64.422 63.200 0.011 0.000 0.899 350 S HN 0.208 nan 8.310 nan 0.000 0.497 351 P HA 0.111 nan 4.420 nan 0.000 0.230 351 P C 0.206 177.503 177.300 -0.006 0.000 1.168 351 P CA 0.541 63.638 63.100 -0.005 0.000 0.793 351 P CB 0.076 31.773 31.700 -0.005 0.000 0.851 352 T N 0.160 114.710 114.554 -0.007 0.000 2.864 352 T HA 0.633 4.983 4.350 -0.000 0.000 0.299 352 T C -0.667 174.028 174.700 -0.008 0.000 1.011 352 T CA -0.653 61.442 62.100 -0.008 0.000 0.975 352 T CB 0.251 69.113 68.868 -0.010 0.000 0.962 352 T HN 0.050 nan 8.240 nan 0.000 0.448 353 A N 4.511 127.328 122.820 -0.004 0.000 2.450 353 A HA 0.596 4.916 4.320 -0.000 0.000 0.255 353 A C -0.041 177.541 177.584 -0.003 0.000 1.096 353 A CA -0.244 51.792 52.037 -0.000 0.000 0.778 353 A CB 0.241 19.243 19.000 0.004 0.000 1.031 353 A HN 0.732 nan 8.150 nan 0.000 0.494 354 V N 5.958 125.871 119.914 -0.003 0.000 2.495 354 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 354 V C -2.102 173.993 176.094 0.001 0.000 1.031 354 V CA -1.569 60.723 62.300 -0.013 0.000 0.871 354 V CB 1.846 33.647 31.823 -0.037 0.000 0.988 354 V HN 0.869 nan 8.190 nan 0.000 0.432 355 P HA 0.187 nan 4.420 nan 0.000 0.267 355 P C -0.749 176.553 177.300 0.004 0.000 1.200 355 P CA -0.085 63.017 63.100 0.004 0.000 0.772 355 P CB 0.601 32.297 31.700 -0.006 0.000 0.855 356 C N 2.196 121.503 119.300 0.011 0.000 2.811 356 C HA 0.431 4.891 4.460 -0.000 0.000 0.352 356 C C -0.545 174.339 174.990 -0.177 0.000 1.098 356 C CA -0.289 58.733 59.018 0.007 0.000 1.295 356 C CB 1.470 29.345 27.740 0.225 0.000 1.758 356 C HN 0.390 nan 8.230 nan 0.000 0.488 357 V N 2.490 122.310 119.914 -0.156 0.000 2.709 357 V HA 1.042 5.162 4.120 -0.000 0.000 0.308 357 V C 0.241 176.280 176.094 -0.092 0.000 1.062 357 V CA -0.119 62.053 62.300 -0.213 0.000 0.901 357 V CB 1.560 33.373 31.823 -0.017 0.000 1.003 357 V HN 1.217 nan 8.190 nan 0.000 0.425 358 G N 2.373 111.116 108.800 -0.096 0.000 2.623 358 G HA2 0.823 4.783 3.960 -0.000 0.000 0.290 358 G HA3 0.823 4.783 3.960 -0.000 0.000 0.290 358 G C -1.700 173.305 174.900 0.176 0.000 1.437 358 G CA -0.573 44.572 45.100 0.076 0.000 0.798 358 G HN 1.076 nan 8.290 nan 0.000 0.488 359 F N -1.169 118.840 119.950 0.097 0.000 2.629 359 F HA 0.906 5.433 4.527 -0.000 0.000 0.316 359 F C 0.055 175.847 175.800 -0.013 0.000 1.081 359 F CA -1.415 56.592 58.000 0.012 0.000 0.954 359 F CB 1.652 40.679 39.000 0.044 0.000 1.337 359 F HN 0.795 nan 8.300 nan 0.000 0.474 360 G N 0.679 109.666 108.800 0.312 0.000 2.416 360 G HA2 0.589 4.549 3.960 -0.000 0.000 0.329 360 G HA3 0.589 4.549 3.960 -0.000 0.000 0.329 360 G C -2.401 172.708 174.900 0.348 0.000 1.173 360 G CA -0.716 44.526 45.100 0.236 0.000 0.929 360 G HN 0.770 nan 8.290 nan 0.000 0.475 361 F N 2.609 122.657 119.950 0.163 0.000 2.646 361 F HA 0.506 5.033 4.527 -0.000 0.000 0.364 361 F C 0.859 176.732 175.800 0.122 0.000 1.137 361 F CA -0.753 57.340 58.000 0.156 0.000 1.085 361 F CB 1.182 40.312 39.000 0.216 0.000 1.331 361 F HN 0.729 nan 8.300 nan 0.000 0.472 362 G N 2.761 111.727 108.800 0.276 0.000 2.664 362 G HA2 0.006 3.966 3.960 -0.000 0.000 0.242 362 G HA3 0.006 3.966 3.960 -0.000 0.000 0.242 362 G C 0.452 175.624 174.900 0.453 0.000 1.225 362 G CA 0.025 45.328 45.100 0.338 0.000 0.849 362 G HN 0.736 nan 8.290 nan 0.000 0.581 363 D N -1.535 119.144 120.400 0.465 0.000 2.349 363 D HA -0.035 4.605 4.640 -0.000 0.000 0.214 363 D C 1.675 178.184 176.300 0.348 0.000 1.063 363 D CA 0.172 54.472 54.000 0.501 0.000 0.847 363 D CB -0.236 40.918 40.800 0.590 0.000 0.933 363 D HN 0.247 nan 8.370 nan 0.000 0.513 364 C N -0.449 119.002 119.300 0.252 0.000 2.664 364 C HA 0.180 4.640 4.460 -0.000 0.000 0.285 364 C C 2.477 177.508 174.990 0.069 0.000 1.386 364 C CA 0.447 59.555 59.018 0.149 0.000 1.753 364 C CB -0.638 27.165 27.740 0.105 0.000 2.115 364 C HN 0.152 nan 8.230 nan 0.000 0.577 365 V N 3.343 123.277 119.914 0.034 0.000 2.594 365 V HA -0.145 3.975 4.120 -0.000 0.000 0.253 365 V C 2.370 178.379 176.094 -0.142 0.000 1.069 365 V CA 1.852 64.110 62.300 -0.071 0.000 1.082 365 V CB -0.757 31.042 31.823 -0.040 0.000 0.680 365 V HN 0.557 nan 8.190 nan 0.000 0.469 366 I N -0.093 120.492 120.570 0.025 0.000 2.226 366 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 366 I C 2.439 178.570 176.117 0.022 0.000 1.100 366 I CA 1.303 62.663 61.300 0.099 0.000 1.374 366 I CB -1.670 36.560 38.000 0.382 0.000 1.057 366 I HN 0.176 nan 8.210 nan 0.000 0.413 367 V N 1.054 120.991 119.914 0.039 0.000 2.427 367 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 367 V C 2.566 178.613 176.094 -0.078 0.000 1.051 367 V CA 1.431 63.742 62.300 0.018 0.000 1.048 367 V CB -0.579 31.281 31.823 0.062 0.000 0.666 367 V HN 0.415 nan 8.190 nan 0.000 0.456 368 E N -0.274 119.815 120.200 -0.186 0.000 2.077 368 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 368 E C 2.135 178.445 176.600 -0.483 0.000 0.989 368 E CA 1.433 57.653 56.400 -0.301 0.000 0.800 368 E CB -0.195 29.262 29.700 -0.405 0.000 0.746 368 E HN 0.404 nan 8.360 nan 0.000 0.452 369 L N 1.151 121.955 121.223 -0.698 0.000 1.976 369 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 369 L C 2.176 178.983 176.870 -0.106 0.000 1.071 369 L CA 1.535 56.102 54.840 -0.454 0.000 0.746 369 L CB -0.570 41.292 42.059 -0.329 0.000 0.890 369 L HN 0.108 nan 8.230 nan 0.000 0.432 370 L N -0.184 121.001 121.223 -0.064 0.000 2.081 370 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 370 L C 2.357 179.229 176.870 0.004 0.000 1.080 370 L CA 1.688 56.531 54.840 0.005 0.000 0.754 370 L CB -0.790 41.292 42.059 0.037 0.000 0.893 370 L HN 0.492 nan 8.230 nan 0.000 0.433 371 N N 0.052 118.745 118.700 -0.011 0.000 2.039 371 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 371 N C 2.021 177.558 175.510 0.046 0.000 1.044 371 N CA 2.118 55.175 53.050 0.012 0.000 0.847 371 N CB -0.167 38.329 38.487 0.015 0.000 1.030 371 N HN 0.325 nan 8.380 nan 0.000 0.422 372 E N -0.059 120.196 120.200 0.091 0.000 2.114 372 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 372 E C 1.906 178.561 176.600 0.092 0.000 1.008 372 E CA 2.329 58.815 56.400 0.144 0.000 0.810 372 E CB -1.570 28.313 29.700 0.305 0.000 0.739 372 E HN 0.727 nan 8.360 nan 0.000 0.456 373 K N 0.541 120.985 120.400 0.073 0.000 2.551 373 K HA 0.257 4.577 4.320 -0.000 0.000 0.204 373 K C 0.863 177.484 176.600 0.034 0.000 1.033 373 K CA 0.551 56.869 56.287 0.051 0.000 1.187 373 K CB -1.003 31.525 32.500 0.046 0.000 0.900 373 K HN 0.516 nan 8.250 nan 0.000 0.499 374 K N -0.411 120.007 120.400 0.030 0.000 3.071 374 K HA -0.180 4.140 4.320 -0.000 0.000 0.262 374 K C 0.310 176.916 176.600 0.009 0.000 0.977 374 K CA 0.856 57.153 56.287 0.016 0.000 0.721 374 K CB -1.870 30.640 32.500 0.015 0.000 1.293 374 K HN 0.502 nan 8.250 nan 0.000 0.475 375 L N 0.073 121.303 121.223 0.011 0.000 2.808 375 L HA 0.219 4.559 4.340 -0.000 0.000 0.246 375 L C 0.410 177.272 176.870 -0.013 0.000 1.153 375 L CA -0.378 54.471 54.840 0.015 0.000 0.956 375 L CB 0.309 42.395 42.059 0.045 0.000 1.270 375 L HN 0.193 nan 8.230 nan 0.000 0.528 376 L N 3.128 124.325 121.223 -0.043 0.000 2.361 376 L HA 0.215 4.555 4.340 -0.000 0.000 0.278 376 L C -1.568 175.186 176.870 -0.192 0.000 1.113 376 L CA -1.565 53.210 54.840 -0.108 0.000 0.849 376 L CB 0.285 42.295 42.059 -0.082 0.000 1.155 376 L HN -0.056 nan 8.230 nan 0.000 0.452 377 P HA 0.078 nan 4.420 nan 0.000 0.272 377 P C -0.878 176.246 177.300 -0.295 0.000 1.240 377 P CA -0.427 62.447 63.100 -0.377 0.000 0.791 377 P CB 0.816 32.092 31.700 -0.706 0.000 0.978 378 E N 1.617 121.687 120.200 -0.217 0.000 2.014 378 E HA 0.323 4.673 4.350 -0.000 0.000 0.275 378 E C -0.348 176.039 176.600 -0.354 0.000 0.997 378 E CA -0.300 55.959 56.400 -0.235 0.000 0.804 378 E CB 0.409 30.056 29.700 -0.088 0.000 1.090 378 E HN 0.385 nan 8.360 nan 0.000 0.401 379 L N 3.403 124.355 121.223 -0.451 0.000 2.325 379 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 379 L C 0.187 176.760 176.870 -0.495 0.000 1.023 379 L CA -0.741 53.878 54.840 -0.368 0.000 0.811 379 L CB 1.351 43.280 42.059 -0.217 0.000 1.249 379 L HN 0.344 nan 8.230 nan 0.000 0.431 380 H N -0.212 118.853 119.070 -0.008 0.000 2.851 380 H HA 0.217 4.773 4.556 -0.000 0.000 0.372 380 H C -1.115 174.247 175.328 0.057 0.000 1.158 380 H CA -0.903 55.156 56.048 0.018 0.000 1.159 380 H CB 2.090 31.850 29.762 -0.003 0.000 1.757 380 H HN 0.554 nan 8.280 nan 0.000 0.546 381 H N 1.669 120.802 119.070 0.106 0.000 3.004 381 H HA 0.257 4.813 4.556 -0.000 0.000 0.316 381 H C -0.921 174.435 175.328 0.047 0.000 1.014 381 H CA 0.327 56.408 56.048 0.056 0.000 1.454 381 H CB 0.098 29.881 29.762 0.035 0.000 1.472 381 H HN 0.199 nan 8.280 nan 0.000 0.571 382 V N 6.203 125.864 119.914 -0.422 0.000 2.841 382 V HA 0.456 4.576 4.120 -0.000 0.000 0.310 382 V C -0.755 175.064 176.094 -0.459 0.000 1.090 382 V CA -0.789 61.305 62.300 -0.343 0.000 0.930 382 V CB 2.113 33.859 31.823 -0.128 0.000 1.014 382 V HN 0.652 nan 8.190 nan 0.000 0.425 383 V N 1.860 121.578 119.914 -0.326 0.000 3.007 383 V HA 0.465 4.585 4.120 -0.000 0.000 0.311 383 V C 0.271 176.296 176.094 -0.115 0.000 1.120 383 V CA -0.591 61.589 62.300 -0.201 0.000 0.980 383 V CB 2.250 33.972 31.823 -0.168 0.000 1.033 383 V HN 0.860 nan 8.190 nan 0.000 0.429 384 D N 0.693 121.052 120.400 -0.067 0.000 2.162 384 D HA 0.024 4.664 4.640 -0.000 0.000 0.203 384 D C -0.178 176.102 176.300 -0.033 0.000 0.967 384 D CA 1.287 55.262 54.000 -0.042 0.000 0.840 384 D CB 0.467 41.254 40.800 -0.022 0.000 0.972 384 D HN 0.624 nan 8.370 nan 0.000 0.482 385 D N 0.203 120.582 120.400 -0.034 0.000 2.964 385 D HA 0.261 4.901 4.640 -0.000 0.000 0.234 385 D C -0.943 175.333 176.300 -0.040 0.000 1.223 385 D CA -0.595 53.390 54.000 -0.025 0.000 0.889 385 D CB 2.697 43.492 40.800 -0.008 0.000 1.609 385 D HN -0.105 nan 8.370 nan 0.000 0.523 386 L N 1.981 123.176 121.223 -0.047 0.000 2.272 386 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 386 L C -1.157 175.684 176.870 -0.048 0.000 1.032 386 L CA -0.527 54.278 54.840 -0.059 0.000 0.810 386 L CB 1.496 43.501 42.059 -0.090 0.000 1.205 386 L HN 0.145 nan 8.230 nan 0.000 0.422 387 V N 6.977 126.859 119.914 -0.053 0.000 2.406 387 V HA 0.376 4.496 4.120 -0.000 0.000 0.272 387 V C 0.305 176.349 176.094 -0.083 0.000 1.043 387 V CA -0.272 61.996 62.300 -0.053 0.000 0.915 387 V CB 0.985 32.779 31.823 -0.048 0.000 0.988 387 V HN 0.590 nan 8.190 nan 0.000 0.466 388 I N 7.500 128.016 120.570 -0.090 0.000 2.355 388 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 388 I C -2.456 173.619 176.117 -0.070 0.000 0.999 388 I CA -2.103 59.123 61.300 -0.123 0.000 1.163 388 I CB 2.112 39.970 38.000 -0.236 0.000 1.316 388 I HN 0.404 nan 8.210 nan 0.000 0.454 389 P HA 0.091 nan 4.420 nan 0.000 0.275 389 P C 0.373 177.682 177.300 0.014 0.000 1.227 389 P CA -0.182 62.896 63.100 -0.037 0.000 0.781 389 P CB 0.746 32.395 31.700 -0.084 0.000 0.906 390 F N 2.236 122.146 119.950 -0.066 0.000 2.146 390 F HA -0.143 4.383 4.527 -0.000 0.000 0.298 390 F C 0.572 176.346 175.800 -0.044 0.000 1.096 390 F CA 1.644 59.621 58.000 -0.037 0.000 1.275 390 F CB 0.252 39.248 39.000 -0.008 0.000 1.008 390 F HN 0.344 nan 8.300 nan 0.000 0.480 391 D N -2.643 117.788 120.400 0.052 0.000 2.677 391 D HA 0.126 4.766 4.640 -0.000 0.000 0.298 391 D C 0.481 176.756 176.300 -0.042 0.000 1.250 391 D CA -0.521 53.453 54.000 -0.043 0.000 0.888 391 D CB 0.045 40.849 40.800 0.007 0.000 1.397 391 D HN -0.223 nan 8.370 nan 0.000 0.461 392 E N -0.416 119.749 120.200 -0.059 0.000 2.204 392 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 392 E C 1.818 178.362 176.600 -0.094 0.000 0.990 392 E CA 1.972 58.327 56.400 -0.075 0.000 0.821 392 E CB -0.566 29.096 29.700 -0.063 0.000 0.750 392 E HN 0.735 nan 8.360 nan 0.000 0.477 393 T N -1.413 113.098 114.554 -0.071 0.000 2.962 393 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 393 T C 1.542 176.131 174.700 -0.185 0.000 1.088 393 T CA 0.594 62.635 62.100 -0.097 0.000 1.127 393 T CB -0.008 68.837 68.868 -0.039 0.000 0.883 393 T HN -0.064 nan 8.240 nan 0.000 0.493 394 M N 0.630 120.142 119.600 -0.145 0.000 2.568 394 M HA 0.348 4.828 4.480 -0.000 0.000 0.226 394 M C 1.981 178.095 176.300 -0.309 0.000 1.148 394 M CA 0.054 55.219 55.300 -0.224 0.000 1.007 394 M CB -0.771 31.799 32.600 -0.050 0.000 1.651 394 M HN 0.390 nan 8.290 nan 0.000 0.488 395 R N 1.690 122.026 120.500 -0.274 0.000 2.075 395 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 395 R C -0.841 175.279 176.300 -0.301 0.000 1.140 395 R CA 1.725 57.684 56.100 -0.234 0.000 0.928 395 R CB -1.178 29.022 30.300 -0.166 0.000 0.834 395 R HN 0.084 nan 8.270 nan 0.000 0.429 396 P HA -0.178 nan 4.420 nan 0.000 0.218 396 P C 0.235 177.372 177.300 -0.272 0.000 1.150 396 P CA 1.717 64.627 63.100 -0.316 0.000 0.841 396 P CB -0.108 31.377 31.700 -0.358 0.000 0.784 397 H N -1.646 117.217 119.070 -0.346 0.000 2.384 397 H HA 0.158 4.714 4.556 -0.000 0.000 0.300 397 H C 2.078 177.188 175.328 -0.364 0.000 1.057 397 H CA 0.594 56.295 56.048 -0.578 0.000 1.370 397 H CB -0.412 28.521 29.762 -1.381 0.000 1.417 397 H HN 0.036 nan 8.280 nan 0.000 0.527 398 A N 1.453 124.159 122.820 -0.190 0.000 1.908 398 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 398 A C 2.283 179.829 177.584 -0.063 0.000 1.181 398 A CA 1.308 53.285 52.037 -0.099 0.000 0.627 398 A CB -0.842 18.090 19.000 -0.113 0.000 0.818 398 A HN 0.303 nan 8.150 nan 0.000 0.445 399 L N 0.387 121.560 121.223 -0.083 0.000 2.046 399 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 399 L C 3.071 179.943 176.870 0.004 0.000 1.077 399 L CA 1.696 56.508 54.840 -0.047 0.000 0.747 399 L CB -0.486 41.540 42.059 -0.054 0.000 0.896 399 L HN 0.638 nan 8.230 nan 0.000 0.432 400 S N -0.267 115.454 115.700 0.034 0.000 2.399 400 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 400 S C 1.898 176.564 174.600 0.108 0.000 1.022 400 S CA 0.981 59.237 58.200 0.093 0.000 0.983 400 S CB -0.610 62.691 63.200 0.168 0.000 0.803 400 S HN 0.364 nan 8.310 nan 0.000 0.480 401 I N 0.689 121.328 120.570 0.116 0.000 2.286 401 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 401 I C 2.458 178.613 176.117 0.062 0.000 1.104 401 I CA 0.705 62.076 61.300 0.119 0.000 1.397 401 I CB -0.359 37.728 38.000 0.147 0.000 1.072 401 I HN 0.267 nan 8.210 nan 0.000 0.417 402 L N 1.236 122.478 121.223 0.031 0.000 2.051 402 L HA -0.275 4.065 4.340 -0.000 0.000 0.214 402 L C 2.590 179.474 176.870 0.023 0.000 1.076 402 L CA 1.922 56.768 54.840 0.011 0.000 0.758 402 L CB -0.698 41.349 42.059 -0.019 0.000 0.890 402 L HN 0.125 nan 8.230 nan 0.000 0.433 403 R N -0.291 120.228 120.500 0.032 0.000 2.082 403 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 403 R C 2.441 178.763 176.300 0.037 0.000 1.136 403 R CA 1.894 58.015 56.100 0.035 0.000 0.935 403 R CB -0.528 29.796 30.300 0.040 0.000 0.842 403 R HN 0.304 nan 8.270 nan 0.000 0.430 404 R N -0.027 120.501 120.500 0.047 0.000 2.113 404 R HA -0.175 4.165 4.340 -0.000 0.000 0.244 404 R C 2.400 178.720 176.300 0.033 0.000 1.142 404 R CA 2.148 58.273 56.100 0.042 0.000 0.953 404 R CB -0.733 29.598 30.300 0.052 0.000 0.860 404 R HN 0.271 nan 8.270 nan 0.000 0.438 405 L N -0.038 121.205 121.223 0.033 0.000 1.989 405 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 405 L C 2.665 179.548 176.870 0.021 0.000 1.071 405 L CA 1.647 56.502 54.840 0.025 0.000 0.749 405 L CB -0.391 41.681 42.059 0.023 0.000 0.890 405 L HN 0.168 nan 8.230 nan 0.000 0.431 406 R N -0.349 120.164 120.500 0.023 0.000 2.096 406 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 406 R C 1.924 178.237 176.300 0.021 0.000 1.127 406 R CA 1.345 57.458 56.100 0.022 0.000 0.968 406 R CB -0.351 29.965 30.300 0.026 0.000 0.861 406 R HN 0.345 nan 8.270 nan 0.000 0.440 407 D N 0.631 121.044 120.400 0.023 0.000 2.178 407 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 407 D C 1.306 177.616 176.300 0.017 0.000 0.980 407 D CA 1.307 55.320 54.000 0.020 0.000 0.842 407 D CB -0.090 40.723 40.800 0.022 0.000 0.948 407 D HN 0.239 nan 8.370 nan 0.000 0.472 408 A N -0.554 122.277 122.820 0.017 0.000 2.261 408 A HA 0.414 4.734 4.320 -0.000 0.000 0.208 408 A C 1.756 179.347 177.584 0.012 0.000 1.223 408 A CA 1.073 53.118 52.037 0.014 0.000 0.833 408 A CB -0.404 18.605 19.000 0.014 0.000 0.830 408 A HN 0.260 nan 8.150 nan 0.000 0.483 409 G N -0.824 107.984 108.800 0.013 0.000 2.217 409 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 409 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 409 G C 0.467 175.373 174.900 0.011 0.000 0.990 409 G CA 0.233 45.340 45.100 0.011 0.000 0.627 409 G HN 0.638 nan 8.290 nan 0.000 0.522 410 R N 0.973 121.479 120.500 0.011 0.000 2.582 410 R HA 0.503 4.843 4.340 -0.000 0.000 0.271 410 R C 0.752 177.058 176.300 0.009 0.000 1.078 410 R CA 0.479 56.584 56.100 0.008 0.000 1.127 410 R CB 0.768 31.072 30.300 0.007 0.000 1.038 410 R HN 0.501 nan 8.270 nan 0.000 0.500 411 S N 0.633 116.335 115.700 0.004 0.000 2.438 411 S HA 0.654 5.124 4.470 -0.000 0.000 0.293 411 S C -0.426 174.175 174.600 0.001 0.000 1.141 411 S CA -0.730 57.475 58.200 0.008 0.000 1.080 411 S CB 1.643 64.842 63.200 -0.001 0.000 0.978 411 S HN 0.685 nan 8.310 nan 0.000 0.479 412 A N 2.254 125.082 122.820 0.013 0.000 2.532 412 A HA 0.897 5.217 4.320 -0.000 0.000 0.290 412 A C -1.131 176.461 177.584 0.014 0.000 1.143 412 A CA -0.655 51.384 52.037 0.003 0.000 0.728 412 A CB 1.837 20.838 19.000 0.002 0.000 1.317 412 A HN 0.798 nan 8.150 nan 0.000 0.414 413 D N -1.060 119.336 120.400 -0.008 0.000 2.643 413 D HA 0.685 5.325 4.640 -0.000 0.000 0.283 413 D C -1.545 174.706 176.300 -0.082 0.000 1.242 413 D CA -0.109 53.886 54.000 -0.007 0.000 0.863 413 D CB 1.679 42.505 40.800 0.043 0.000 1.382 413 D HN 0.635 nan 8.370 nan 0.000 0.444 414 I N 0.921 121.370 120.570 -0.201 0.000 2.827 414 I HA 0.376 4.546 4.170 -0.000 0.000 0.298 414 I C -0.952 174.916 176.117 -0.414 0.000 1.235 414 I CA -0.963 60.150 61.300 -0.312 0.000 1.021 414 I CB 2.017 39.778 38.000 -0.397 0.000 1.259 414 I HN 0.212 nan 8.210 nan 0.000 0.427 415 V N 7.407 127.186 119.914 -0.225 0.000 2.450 415 V HA -0.019 4.101 4.120 -0.000 0.000 0.281 415 V C 0.542 176.462 176.094 -0.290 0.000 1.019 415 V CA 0.772 62.958 62.300 -0.191 0.000 1.062 415 V CB 0.270 32.010 31.823 -0.138 0.000 0.979 415 V HN 0.648 nan 8.190 nan 0.000 0.477 416 F N 1.692 121.579 119.950 -0.105 0.000 2.147 416 F HA 0.084 4.611 4.527 -0.000 0.000 0.291 416 F C 1.272 177.016 175.800 -0.094 0.000 1.093 416 F CA 0.635 58.587 58.000 -0.080 0.000 1.263 416 F CB 0.016 38.975 39.000 -0.068 0.000 1.036 416 F HN 0.482 nan 8.300 nan 0.000 0.481 417 D N -0.563 119.879 120.400 0.071 0.000 2.432 417 D HA 0.391 5.031 4.640 -0.000 0.000 0.258 417 D C 0.142 176.407 176.300 -0.058 0.000 1.146 417 D CA -0.372 53.624 54.000 -0.007 0.000 1.015 417 D CB 0.382 41.165 40.800 -0.028 0.000 1.107 417 D HN 0.026 nan 8.370 nan 0.000 0.529 418 K N 1.078 121.442 120.400 -0.059 0.000 2.447 418 K HA 0.196 4.516 4.320 -0.000 0.000 0.281 418 K C -0.113 176.434 176.600 -0.089 0.000 1.031 418 K CA -0.029 56.212 56.287 -0.076 0.000 1.019 418 K CB -0.106 32.355 32.500 -0.065 0.000 0.918 418 K HN 0.261 nan 8.250 nan 0.000 0.476 419 K N 1.098 121.434 120.400 -0.106 0.000 2.435 419 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 419 K C -0.030 176.503 176.600 -0.111 0.000 0.954 419 K CA -0.833 55.391 56.287 -0.105 0.000 0.820 419 K CB 1.711 34.139 32.500 -0.120 0.000 1.292 419 K HN 0.692 nan 8.250 nan 0.000 0.436 420 K N 0.848 121.194 120.400 -0.090 0.000 2.202 420 K HA 0.230 4.550 4.320 -0.000 0.000 0.264 420 K C 1.402 177.951 176.600 -0.084 0.000 1.010 420 K CA 0.284 56.514 56.287 -0.096 0.000 0.940 420 K CB -0.249 32.215 32.500 -0.060 0.000 0.983 420 K HN 0.513 nan 8.250 nan 0.000 0.475 421 V N 0.219 120.077 119.914 -0.094 0.000 2.252 421 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 421 V C 2.363 178.521 176.094 0.107 0.000 1.056 421 V CA 2.587 64.861 62.300 -0.043 0.000 1.022 421 V CB -1.596 30.261 31.823 0.057 0.000 0.641 421 V HN 1.098 nan 8.190 nan 0.000 0.445 422 V N -0.727 119.300 119.914 0.189 0.000 2.490 422 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 422 V C 2.565 178.763 176.094 0.174 0.000 1.061 422 V CA 2.541 64.999 62.300 0.263 0.000 1.064 422 V CB -0.970 30.942 31.823 0.148 0.000 0.670 422 V HN 0.695 nan 8.190 nan 0.000 0.461 423 Q N 0.542 120.390 119.800 0.080 0.000 2.061 423 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 423 Q C 2.316 178.357 176.000 0.068 0.000 0.984 423 Q CA 2.460 58.296 55.803 0.055 0.000 0.846 423 Q CB -0.490 28.251 28.738 0.004 0.000 0.902 423 Q HN 0.782 nan 8.270 nan 0.000 0.421 424 A N -0.386 122.430 122.820 -0.008 0.000 2.019 424 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 424 A C 1.599 179.127 177.584 -0.093 0.000 1.164 424 A CA 1.051 53.049 52.037 -0.065 0.000 0.644 424 A CB -0.635 18.228 19.000 -0.229 0.000 0.805 424 A HN 0.454 nan 8.150 nan 0.000 0.449 425 F N 0.021 120.010 119.950 0.066 0.000 2.367 425 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 425 F C 2.136 177.962 175.800 0.044 0.000 1.094 425 F CA 0.980 59.008 58.000 0.046 0.000 1.409 425 F CB -0.465 38.552 39.000 0.029 0.000 1.064 425 F HN 0.185 nan 8.300 nan 0.000 0.528 426 N N -0.441 118.390 118.700 0.218 0.000 2.062 426 N HA -0.244 4.496 4.740 -0.000 0.000 0.191 426 N C 1.814 177.413 175.510 0.147 0.000 1.042 426 N CA 1.358 54.499 53.050 0.152 0.000 0.845 426 N CB -0.900 37.663 38.487 0.127 0.000 1.024 426 N HN 0.230 nan 8.380 nan 0.000 0.424 427 Y N 1.322 121.642 120.300 0.034 0.000 2.181 427 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 427 Y C 2.096 178.013 175.900 0.029 0.000 1.179 427 Y CA 1.742 59.857 58.100 0.025 0.000 1.179 427 Y CB -0.732 37.732 38.460 0.007 0.000 0.973 427 Y HN 0.119 nan 8.280 nan 0.000 0.519 428 A N -0.355 122.418 122.820 -0.078 0.000 1.902 428 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 428 A C 2.001 179.529 177.584 -0.093 0.000 1.181 428 A CA 1.956 53.908 52.037 -0.141 0.000 0.623 428 A CB -1.127 17.863 19.000 -0.017 0.000 0.818 428 A HN 0.597 nan 8.150 nan 0.000 0.443 429 D N -0.732 119.662 120.400 -0.010 0.000 2.078 429 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 429 D C 2.242 178.517 176.300 -0.041 0.000 0.990 429 D CA 2.222 56.214 54.000 -0.013 0.000 0.827 429 D CB -0.170 40.644 40.800 0.022 0.000 0.975 429 D HN 0.298 nan 8.370 nan 0.000 0.451 430 R N -0.085 120.404 120.500 -0.019 0.000 2.377 430 R HA 0.069 4.409 4.340 -0.000 0.000 0.207 430 R C 1.909 178.195 176.300 -0.024 0.000 1.075 430 R CA 1.554 57.653 56.100 -0.002 0.000 1.035 430 R CB -1.379 28.954 30.300 0.054 0.000 0.857 430 R HN 0.677 nan 8.270 nan 0.000 0.475 431 I N -7.231 113.280 120.570 -0.098 0.000 4.526 431 I HA 0.631 4.801 4.170 -0.000 0.000 0.330 431 I C 1.253 177.321 176.117 -0.082 0.000 1.323 431 I CA 0.691 61.947 61.300 -0.073 0.000 1.218 431 I CB 1.435 39.306 38.000 -0.215 0.000 1.233 431 I HN 0.138 nan 8.210 nan 0.000 0.430 432 G N 0.513 109.234 108.800 -0.131 0.000 3.611 432 G HA2 0.335 4.295 3.960 -0.000 0.000 0.217 432 G HA3 0.335 4.295 3.960 -0.000 0.000 0.217 432 G C 0.912 175.732 174.900 -0.135 0.000 1.023 432 G CA 0.488 45.488 45.100 -0.167 0.000 0.887 432 G HN 1.257 nan 8.290 nan 0.000 0.420 433 A N -0.901 121.844 122.820 -0.125 0.000 4.979 433 A HA -0.036 4.284 4.320 -0.000 0.000 0.303 433 A C 1.774 179.324 177.584 -0.057 0.000 2.031 433 A CA 2.856 54.848 52.037 -0.075 0.000 0.714 433 A CB -1.643 17.326 19.000 -0.053 0.000 1.259 433 A HN 2.160 nan 8.150 nan 0.000 0.355 434 L N -2.483 118.713 121.223 -0.045 0.000 3.415 434 L HA -0.253 4.087 4.340 -0.000 0.000 0.185 434 L C 0.922 177.788 176.870 -0.006 0.000 4.448 434 L CA 3.492 58.315 54.840 -0.029 0.000 0.483 434 L CB -0.699 41.339 42.059 -0.036 0.000 3.552 434 L HN 1.359 nan 8.230 nan 0.000 0.712 435 R N -1.198 119.303 120.500 0.001 0.000 2.626 435 R HA 0.694 5.034 4.340 -0.000 0.000 0.274 435 R C -1.403 174.923 176.300 0.043 0.000 1.031 435 R CA 0.060 56.177 56.100 0.028 0.000 0.898 435 R CB 1.718 32.031 30.300 0.021 0.000 1.222 435 R HN 0.260 nan 8.270 nan 0.000 0.455 436 A N 3.215 126.095 122.820 0.099 0.000 2.303 436 A HA 0.539 4.859 4.320 -0.000 0.000 0.320 436 A C -0.987 176.662 177.584 0.109 0.000 1.192 436 A CA -0.573 51.528 52.037 0.108 0.000 0.821 436 A CB 1.592 20.745 19.000 0.256 0.000 1.188 436 A HN 0.388 nan 8.150 nan 0.000 0.492 437 V N 4.725 124.666 119.914 0.046 0.000 2.294 437 V HA 0.220 4.340 4.120 -0.000 0.000 0.272 437 V C 0.046 176.170 176.094 0.051 0.000 1.027 437 V CA -0.286 62.050 62.300 0.061 0.000 0.823 437 V CB 0.855 32.706 31.823 0.046 0.000 1.030 437 V HN 0.821 nan 8.190 nan 0.000 0.457 438 L N 5.722 127.006 121.223 0.102 0.000 2.319 438 L HA 0.459 4.799 4.340 -0.000 0.000 0.280 438 L C -0.431 176.515 176.870 0.128 0.000 1.099 438 L CA -0.126 54.781 54.840 0.111 0.000 0.828 438 L CB 1.580 43.768 42.059 0.215 0.000 1.150 438 L HN 0.379 nan 8.230 nan 0.000 0.442 439 V N 5.762 125.747 119.914 0.118 0.000 2.250 439 V HA 0.446 4.566 4.120 -0.000 0.000 0.268 439 V C 0.325 176.489 176.094 0.117 0.000 1.043 439 V CA -0.397 61.976 62.300 0.122 0.000 0.814 439 V CB 0.907 32.762 31.823 0.053 0.000 1.072 439 V HN 0.835 nan 8.190 nan 0.000 0.451 440 A N 6.698 129.569 122.820 0.085 0.000 2.340 440 A HA 0.890 5.210 4.320 -0.000 0.000 0.331 440 A C -1.571 175.964 177.584 -0.082 0.000 1.140 440 A CA -1.726 50.243 52.037 -0.114 0.000 0.801 440 A CB 1.648 20.453 19.000 -0.325 0.000 1.234 440 A HN 0.470 nan 8.150 nan 0.000 0.469 441 P HA -0.149 nan 4.420 nan 0.000 0.215 441 P C 0.421 177.728 177.300 0.012 0.000 1.157 441 P CA 1.484 64.574 63.100 -0.016 0.000 0.863 441 P CB 0.111 31.779 31.700 -0.053 0.000 0.787 442 D N 0.050 120.396 120.400 -0.090 0.000 2.154 442 D HA -0.208 4.432 4.640 -0.000 0.000 0.190 442 D C 1.959 178.252 176.300 -0.011 0.000 1.003 442 D CA 1.616 55.582 54.000 -0.056 0.000 0.849 442 D CB -0.549 40.193 40.800 -0.096 0.000 0.942 442 D HN 0.250 nan 8.370 nan 0.000 0.446 443 E N -0.533 119.668 120.200 0.001 0.000 2.076 443 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 443 E C 1.817 178.454 176.600 0.061 0.000 0.979 443 E CA 0.377 56.792 56.400 0.025 0.000 0.807 443 E CB -0.345 29.378 29.700 0.039 0.000 0.761 443 E HN 0.416 nan 8.360 nan 0.000 0.454 444 W N 1.523 122.782 121.300 -0.068 0.000 2.363 444 W HA -0.174 4.486 4.660 -0.000 0.000 0.296 444 W C 1.979 178.445 176.519 -0.087 0.000 1.212 444 W CA 1.796 59.096 57.345 -0.075 0.000 1.260 444 W CB -0.219 29.193 29.460 -0.080 0.000 1.131 444 W HN 0.148 nan 8.180 nan 0.000 0.530 445 A N 1.264 124.142 122.820 0.097 0.000 1.908 445 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 445 A C 2.050 179.575 177.584 -0.098 0.000 1.181 445 A CA 3.057 55.096 52.037 0.004 0.000 0.627 445 A CB -1.376 17.644 19.000 0.033 0.000 0.818 445 A HN 0.293 nan 8.150 nan 0.000 0.445 446 R N -0.326 120.120 120.500 -0.089 0.000 2.325 446 R HA 0.405 4.745 4.340 -0.000 0.000 0.214 446 R C 1.440 177.643 176.300 -0.162 0.000 0.961 446 R CA 1.164 57.201 56.100 -0.104 0.000 1.086 446 R CB -1.868 28.393 30.300 -0.064 0.000 1.037 446 R HN 2.058 nan 8.270 nan 0.000 0.493 447 G N -1.576 107.056 108.800 -0.280 0.000 2.351 447 G HA2 0.273 4.233 3.960 -0.000 0.000 0.297 447 G HA3 0.273 4.233 3.960 -0.000 0.000 0.297 447 G C -0.015 174.730 174.900 -0.258 0.000 1.054 447 G CA 0.975 45.850 45.100 -0.374 0.000 1.123 447 G HN 1.618 nan 8.290 nan 0.000 0.512 448 E N -1.900 118.177 120.200 -0.204 0.000 2.407 448 E HA 0.983 5.333 4.350 -0.000 0.000 0.279 448 E C -0.152 176.470 176.600 0.037 0.000 1.012 448 E CA -0.100 56.257 56.400 -0.072 0.000 0.800 448 E CB 1.997 31.671 29.700 -0.044 0.000 1.276 448 E HN 2.023 nan 8.360 nan 0.000 0.452 449 V N -1.910 118.041 119.914 0.062 0.000 3.007 449 V HA 0.897 5.017 4.120 -0.000 0.000 0.311 449 V C -0.341 175.805 176.094 0.087 0.000 1.120 449 V CA -1.149 61.222 62.300 0.118 0.000 0.980 449 V CB 1.882 33.793 31.823 0.147 0.000 1.033 449 V HN 0.873 nan 8.190 nan 0.000 0.429 450 R N 1.776 122.339 120.500 0.105 0.000 2.229 450 R HA 0.765 5.105 4.340 -0.000 0.000 0.328 450 R C -1.288 175.082 176.300 0.118 0.000 1.009 450 R CA -0.342 55.820 56.100 0.104 0.000 0.864 450 R CB 1.653 32.028 30.300 0.126 0.000 1.085 450 R HN 0.761 nan 8.270 nan 0.000 0.453 451 V N 5.255 125.226 119.914 0.095 0.000 2.378 451 V HA 0.307 4.427 4.120 -0.000 0.000 0.288 451 V C -0.607 175.540 176.094 0.089 0.000 1.016 451 V CA -0.646 61.709 62.300 0.092 0.000 0.840 451 V CB 1.674 33.533 31.823 0.061 0.000 0.994 451 V HN 0.692 nan 8.190 nan 0.000 0.431 452 K N 5.861 126.335 120.400 0.124 0.000 2.339 452 K HA 0.570 4.890 4.320 -0.000 0.000 0.264 452 K C -0.517 176.126 176.600 0.072 0.000 0.986 452 K CA -0.623 55.714 56.287 0.083 0.000 0.866 452 K CB 1.495 34.034 32.500 0.065 0.000 1.103 452 K HN 0.503 nan 8.250 nan 0.000 0.441 453 M N 3.435 123.054 119.600 0.032 0.000 2.217 453 M HA 0.110 4.590 4.480 -0.000 0.000 0.354 453 M C -0.000 176.306 176.300 0.010 0.000 1.225 453 M CA -0.516 54.797 55.300 0.021 0.000 1.137 453 M CB 0.352 32.957 32.600 0.008 0.000 1.576 453 M HN 0.323 nan 8.290 nan 0.000 0.461 454 L N 3.403 124.633 121.223 0.011 0.000 2.923 454 L HA 0.246 4.586 4.340 -0.000 0.000 0.231 454 L C 1.200 178.063 176.870 -0.013 0.000 1.300 454 L CA 0.103 54.944 54.840 0.001 0.000 1.184 454 L CB -1.363 40.704 42.059 0.012 0.000 1.511 454 L HN 0.811 nan 8.230 nan 0.000 0.448 469 I N -0.494 120.097 120.570 0.034 0.000 2.651 469 I HA 0.693 4.863 4.170 -0.000 0.000 0.287 469 I C -0.308 175.826 176.117 0.029 0.000 1.244 469 I CA -0.990 60.325 61.300 0.024 0.000 1.061 469 I CB 1.126 39.138 38.000 0.019 0.000 1.286 469 I HN 0.801 nan 8.210 nan 0.000 0.434 470 V N 5.766 125.692 119.914 0.019 0.000 2.614 470 V HA 0.764 4.884 4.120 -0.000 0.000 0.291 470 V C 0.238 176.337 176.094 0.008 0.000 1.049 470 V CA -0.156 62.153 62.300 0.016 0.000 1.038 470 V CB 1.084 32.910 31.823 0.005 0.000 0.980 470 V HN 0.734 nan 8.190 nan 0.000 0.481 471 L N 5.367 126.595 121.223 0.008 0.000 2.505 471 L HA 0.344 4.684 4.340 -0.000 0.000 0.259 471 L C -1.998 174.863 176.870 -0.016 0.000 0.952 471 L CA -1.392 53.448 54.840 -0.001 0.000 0.840 471 L CB 2.549 44.615 42.059 0.011 0.000 1.358 471 L HN 0.337 nan 8.230 nan 0.000 0.409 472 P HA -0.142 nan 4.420 nan 0.000 0.214 472 P C 1.004 178.271 177.300 -0.055 0.000 1.163 472 P CA 1.447 64.510 63.100 -0.061 0.000 0.889 472 P CB 0.449 32.114 31.700 -0.057 0.000 0.790 473 V N -3.664 116.236 119.914 -0.023 0.000 3.528 473 V HA 0.490 4.610 4.120 -0.000 0.000 0.294 473 V C 0.656 176.741 176.094 -0.014 0.000 1.404 473 V CA 1.270 63.563 62.300 -0.012 0.000 1.065 473 V CB -0.430 31.397 31.823 0.006 0.000 0.904 473 V HN 0.257 nan 8.190 nan 0.000 0.435 474 D N 0.000 120.388 120.400 -0.020 0.000 6.856 474 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 474 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 474 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 474 D HN 0.000 nan 8.370 nan 0.000 0.683