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 3akk_1_C DATA FIRST_RESID 2 DATA SEQUENCE PTIDFTFCEI NPKKGFGGAN GNKISLFYNN ELYMVKFPPK PXXXXXXXXT DATA SEQUENCE NGCFSEYVAC HIVNSLGLKV QETLLGTYKN KIVVACKDFT THQYELVDFL DATA SEQUENCE SLKNTMIELE KSGKDTNLND VLYAIDNQHF IEPKVLKCFF WDMFVADTLL DATA SEQUENCE GNFDRHNGNW GFLRASNSKE YQIAPIFDCG SCLYPQADDV VCQKVLSNID DATA SEQUENCE ELNARIYNFP QSILKDDNDK KINYYDFLTQ TNNKDCLDAL LRIYPRIDMN DATA SEQUENCE KIHSIIDNTP FMSEIHKEFL HTMLDERKSK IIDVAHTRAI ELS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.237 177.300 -0.105 0.000 1.155 2 P CA 0.000 63.064 63.100 -0.061 0.000 0.800 2 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 3 T N -0.743 113.745 114.554 -0.110 0.000 2.887 3 T HA 0.797 5.218 4.350 0.117 0.000 0.288 3 T C -0.022 174.622 174.700 -0.092 0.000 1.021 3 T CA -0.624 61.388 62.100 -0.146 0.000 1.000 3 T CB 1.198 69.937 68.868 -0.215 0.000 1.034 3 T HN 0.243 nan 8.240 nan 0.000 0.467 4 I N 2.327 122.807 120.570 -0.151 0.000 2.529 4 I HA 0.245 4.485 4.170 0.117 0.000 0.284 4 I C 0.136 176.025 176.117 -0.380 0.000 1.082 4 I CA -0.139 60.960 61.300 -0.335 0.000 1.406 4 I CB 0.623 38.217 38.000 -0.677 0.000 1.405 4 I HN 0.663 nan 8.210 nan 0.000 0.548 5 D N 5.663 125.869 120.400 -0.323 0.000 2.349 5 D HA 0.243 4.954 4.640 0.117 0.000 0.232 5 D C 0.106 176.241 176.300 -0.276 0.000 1.071 5 D CA -0.145 53.709 54.000 -0.243 0.000 0.832 5 D CB 0.849 41.595 40.800 -0.091 0.000 1.086 5 D HN 0.315 nan 8.370 nan 0.000 0.504 6 F N 1.111 121.037 119.950 -0.041 0.000 2.746 6 F HA -0.008 4.592 4.527 0.120 0.000 0.297 6 F C 2.367 178.228 175.800 0.101 0.000 1.113 6 F CA -0.088 57.935 58.000 0.038 0.000 1.367 6 F CB 0.359 39.380 39.000 0.035 0.000 1.111 6 F HN 0.298 nan 8.300 nan 0.000 0.590 7 T N 0.666 115.173 114.554 -0.078 0.000 2.653 7 T HA -0.299 4.121 4.350 0.117 0.000 0.267 7 T C 1.334 175.761 174.700 -0.455 0.000 1.037 7 T CA 1.870 63.552 62.100 -0.696 0.000 1.159 7 T CB -0.668 67.623 68.868 -0.961 0.000 0.859 7 T HN 0.251 nan 8.240 nan 0.000 0.449 8 F N 0.504 120.480 119.950 0.044 0.000 2.732 8 F HA 0.256 4.855 4.527 0.120 0.000 0.303 8 F C 1.194 177.094 175.800 0.167 0.000 1.110 8 F CA -1.125 56.924 58.000 0.081 0.000 1.355 8 F CB -0.313 38.717 39.000 0.050 0.000 1.081 8 F HN 0.075 nan 8.300 nan 0.000 0.565 9 C N 1.323 120.849 119.300 0.377 0.000 2.679 9 C HA -0.034 4.496 4.460 0.117 0.000 0.417 9 C C 1.168 176.368 174.990 0.350 0.000 1.302 9 C CA -0.775 58.473 59.018 0.384 0.000 1.973 9 C CB -0.121 27.886 27.740 0.446 0.000 2.715 9 C HN 0.410 nan 8.230 nan 0.000 0.628 10 E N 2.296 122.694 120.200 0.330 0.000 2.383 10 E HA 0.086 4.506 4.350 0.117 0.000 0.257 10 E C -0.306 176.537 176.600 0.405 0.000 1.079 10 E CA -0.053 56.533 56.400 0.310 0.000 0.934 10 E CB 0.244 30.067 29.700 0.205 0.000 0.978 10 E HN 0.475 nan 8.360 nan 0.000 0.462 11 I N 4.146 124.900 120.570 0.307 0.000 2.754 11 I HA -0.079 4.161 4.170 0.117 0.000 0.285 11 I C 0.529 176.827 176.117 0.301 0.000 1.166 11 I CA 0.130 61.587 61.300 0.261 0.000 1.417 11 I CB 0.471 38.591 38.000 0.201 0.000 1.382 11 I HN 0.561 nan 8.210 nan 0.000 0.588 12 N N 7.106 125.943 118.700 0.229 0.000 2.558 12 N HA 0.332 5.142 4.740 0.117 0.000 0.242 12 N C -2.199 173.382 175.510 0.119 0.000 0.979 12 N CA -1.794 51.387 53.050 0.219 0.000 0.931 12 N CB 1.351 39.892 38.487 0.090 0.000 1.122 12 N HN 0.143 nan 8.380 nan 0.000 0.508 13 P HA 0.042 nan 4.420 nan 0.000 0.242 13 P C 0.112 177.434 177.300 0.037 0.000 1.197 13 P CA 0.637 63.779 63.100 0.070 0.000 0.765 13 P CB 0.318 32.059 31.700 0.069 0.000 0.936 14 K N 0.164 120.584 120.400 0.034 0.000 2.500 14 K HA 0.190 4.581 4.320 0.117 0.000 0.206 14 K C 0.144 176.712 176.600 -0.053 0.000 1.034 14 K CA -0.007 56.280 56.287 -0.000 0.000 1.179 14 K CB 0.123 32.634 32.500 0.018 0.000 0.884 14 K HN 0.135 nan 8.250 nan 0.000 0.493 15 K N -0.601 119.753 120.400 -0.077 0.000 2.587 15 K HA 0.388 4.779 4.320 0.117 0.000 0.256 15 K C -0.604 175.845 176.600 -0.252 0.000 0.974 15 K CA -0.428 55.740 56.287 -0.199 0.000 0.855 15 K CB 1.142 33.513 32.500 -0.216 0.000 1.292 15 K HN 0.081 nan 8.250 nan 0.000 0.444 16 G N 2.108 110.687 108.800 -0.368 0.000 2.887 16 G HA2 0.812 4.842 3.960 0.117 0.000 0.277 16 G HA3 0.812 4.842 3.960 0.117 0.000 0.277 16 G C -1.439 173.040 174.900 -0.701 0.000 1.346 16 G CA -0.713 44.212 45.100 -0.292 0.000 1.058 16 G HN 0.337 nan 8.290 nan 0.000 0.535 17 F N -1.420 118.505 119.950 -0.041 0.000 2.608 17 F HA 0.573 5.172 4.527 0.120 0.000 0.309 17 F C 0.758 176.547 175.800 -0.018 0.000 1.103 17 F CA -0.547 57.426 58.000 -0.045 0.000 0.954 17 F CB 2.027 40.991 39.000 -0.061 0.000 1.267 17 F HN 0.770 nan 8.300 nan 0.000 0.444 18 G N 0.140 109.038 108.800 0.163 0.000 2.535 18 G HA2 0.536 4.567 3.960 0.117 0.000 0.282 18 G HA3 0.536 4.567 3.960 0.117 0.000 0.282 18 G C -0.006 174.970 174.900 0.126 0.000 1.350 18 G CA -0.197 44.971 45.100 0.113 0.000 1.039 18 G HN 1.446 nan 8.290 nan 0.000 0.509 19 G N -2.943 105.921 108.800 0.106 0.000 3.055 19 G HA2 0.390 4.421 3.960 0.117 0.000 0.686 19 G HA3 0.390 4.421 3.960 0.117 0.000 0.686 19 G C 0.405 175.354 174.900 0.082 0.000 1.087 19 G CA 0.178 45.343 45.100 0.109 0.000 0.779 19 G HN 1.720 nan 8.290 nan 0.000 0.599 20 A N 1.556 124.418 122.820 0.070 0.000 2.275 20 A HA 0.271 4.662 4.320 0.117 0.000 0.212 20 A C 1.587 179.204 177.584 0.055 0.000 1.201 20 A CA 0.990 53.059 52.037 0.053 0.000 0.843 20 A CB -0.084 18.940 19.000 0.040 0.000 0.873 20 A HN 0.636 nan 8.150 nan 0.000 0.492 21 N N 1.308 120.049 118.700 0.068 0.000 2.466 21 N HA 0.337 5.148 4.740 0.117 0.000 0.211 21 N C 0.474 176.021 175.510 0.062 0.000 1.256 21 N CA 1.123 54.214 53.050 0.068 0.000 0.840 21 N CB 0.095 38.632 38.487 0.083 0.000 1.079 21 N HN 0.625 nan 8.380 nan 0.000 0.466 22 G N -0.439 108.394 108.800 0.056 0.000 2.357 22 G HA2 -0.134 3.897 3.960 0.117 0.000 0.643 22 G HA3 -0.134 3.897 3.960 0.117 0.000 0.643 22 G C -1.223 173.713 174.900 0.060 0.000 1.358 22 G CA -1.133 44.001 45.100 0.057 0.000 0.986 22 G HN 0.291 nan 8.290 nan 0.000 0.620 23 N N 0.068 118.804 118.700 0.059 0.000 2.513 23 N HA 0.584 5.394 4.740 0.117 0.000 0.274 23 N C -0.362 175.234 175.510 0.142 0.000 1.189 23 N CA -0.199 52.880 53.050 0.048 0.000 0.975 23 N CB 0.867 39.306 38.487 -0.080 0.000 1.157 23 N HN 0.474 nan 8.380 nan 0.000 0.465 24 K N 1.130 121.591 120.400 0.102 0.000 2.426 24 K HA 0.554 4.945 4.320 0.117 0.000 0.251 24 K C -0.896 175.761 176.600 0.095 0.000 0.941 24 K CA -0.596 55.717 56.287 0.043 0.000 0.808 24 K CB 2.059 34.464 32.500 -0.158 0.000 1.265 24 K HN 0.488 nan 8.250 nan 0.000 0.432 25 I N -2.269 118.321 120.570 0.033 0.000 2.740 25 I HA 0.603 4.844 4.170 0.117 0.000 0.303 25 I C -0.592 175.544 176.117 0.032 0.000 1.044 25 I CA -0.697 60.645 61.300 0.070 0.000 1.064 25 I CB 2.307 40.328 38.000 0.036 0.000 1.249 25 I HN 0.508 nan 8.210 nan 0.000 0.433 26 S N 5.819 121.633 115.700 0.190 0.000 2.537 26 S HA 0.692 5.232 4.470 0.117 0.000 0.275 26 S C -0.734 173.870 174.600 0.006 0.000 1.272 26 S CA -0.569 57.724 58.200 0.155 0.000 1.050 26 S CB 0.756 64.061 63.200 0.173 0.000 0.961 26 S HN 0.667 nan 8.310 nan 0.000 0.496 27 L N 4.264 125.447 121.223 -0.066 0.000 2.472 27 L HA 0.636 5.046 4.340 0.117 0.000 0.260 27 L C -1.839 175.033 176.870 0.003 0.000 0.963 27 L CA -0.870 53.966 54.840 -0.008 0.000 0.829 27 L CB 1.392 43.420 42.059 -0.052 0.000 1.348 27 L HN 0.674 nan 8.230 nan 0.000 0.408 28 F N 3.950 124.023 119.950 0.205 0.000 2.424 28 F HA 0.358 4.957 4.527 0.121 0.000 0.356 28 F C -0.588 175.422 175.800 0.351 0.000 1.110 28 F CA 0.168 58.322 58.000 0.256 0.000 1.161 28 F CB 0.799 39.910 39.000 0.185 0.000 1.115 28 F HN 0.338 nan 8.300 nan 0.000 0.507 29 Y N 3.899 124.444 120.300 0.409 0.000 2.361 29 Y HA 0.258 4.881 4.550 0.121 0.000 0.337 29 Y C 0.140 176.246 175.900 0.345 0.000 0.965 29 Y CA -1.261 57.022 58.100 0.305 0.000 1.091 29 Y CB 0.890 39.383 38.460 0.056 0.000 1.182 29 Y HN 0.626 nan 8.280 nan 0.000 0.450 30 N N 5.110 123.706 118.700 -0.172 0.000 2.701 30 N HA -0.316 4.494 4.740 0.117 0.000 0.252 30 N C -0.507 175.070 175.510 0.112 0.000 1.002 30 N CA 1.629 54.625 53.050 -0.090 0.000 0.758 30 N CB -1.172 37.199 38.487 -0.193 0.000 0.937 30 N HN 0.837 nan 8.380 nan 0.000 0.538 31 N N -1.890 116.947 118.700 0.229 0.000 2.741 31 N HA -0.212 4.598 4.740 0.117 0.000 0.251 31 N C -0.892 174.852 175.510 0.391 0.000 1.112 31 N CA 1.206 54.449 53.050 0.322 0.000 0.750 31 N CB -0.822 37.749 38.487 0.141 0.000 1.119 31 N HN 0.672 nan 8.380 nan 0.000 0.561 32 E N 0.374 120.800 120.200 0.377 0.000 2.176 32 E HA 0.290 4.710 4.350 0.117 0.000 0.267 32 E C -0.074 176.642 176.600 0.192 0.000 0.893 32 E CA -0.984 55.565 56.400 0.248 0.000 0.761 32 E CB 1.509 31.322 29.700 0.189 0.000 1.133 32 E HN -0.037 nan 8.360 nan 0.000 0.409 33 L N 3.240 124.413 121.223 -0.083 0.000 2.514 33 L HA 0.061 4.472 4.340 0.117 0.000 0.280 33 L C -0.757 175.983 176.870 -0.217 0.000 1.223 33 L CA 0.896 55.587 54.840 -0.249 0.000 0.864 33 L CB -0.417 41.459 42.059 -0.304 0.000 1.118 33 L HN 0.487 nan 8.230 nan 0.000 0.494 34 Y N 2.763 122.958 120.300 -0.175 0.000 2.570 34 Y HA 0.481 5.099 4.550 0.113 0.000 0.345 34 Y C 0.175 175.910 175.900 -0.275 0.000 1.014 34 Y CA -0.858 57.123 58.100 -0.198 0.000 1.063 34 Y CB 1.855 40.173 38.460 -0.237 0.000 1.272 34 Y HN 0.451 nan 8.280 nan 0.000 0.477 35 M N 3.373 122.817 119.600 -0.260 0.000 2.129 35 M HA 0.545 5.096 4.480 0.117 0.000 0.348 35 M C -1.897 174.100 176.300 -0.505 0.000 1.116 35 M CA -0.697 54.224 55.300 -0.631 0.000 1.022 35 M CB 0.379 32.365 32.600 -1.023 0.000 1.599 35 M HN 0.431 nan 8.290 nan 0.000 0.449 36 V N 6.112 125.709 119.914 -0.529 0.000 2.394 36 V HA 0.423 4.613 4.120 0.117 0.000 0.282 36 V C -0.206 175.559 176.094 -0.548 0.000 1.031 36 V CA -0.666 61.279 62.300 -0.591 0.000 0.881 36 V CB 1.350 32.732 31.823 -0.735 0.000 0.982 36 V HN 0.801 nan 8.190 nan 0.000 0.451 37 K N 3.994 124.081 120.400 -0.522 0.000 2.164 37 K HA 0.674 5.065 4.320 0.117 0.000 0.258 37 K C -1.332 174.982 176.600 -0.476 0.000 0.951 37 K CA -0.416 55.665 56.287 -0.343 0.000 0.844 37 K CB 1.823 34.196 32.500 -0.211 0.000 1.099 37 K HN 0.423 nan 8.250 nan 0.000 0.435 38 F N 1.778 121.630 119.950 -0.163 0.000 2.492 38 F HA 0.321 4.911 4.527 0.105 0.000 0.327 38 F C -1.895 173.848 175.800 -0.095 0.000 1.079 38 F CA -2.726 55.194 58.000 -0.134 0.000 0.967 38 F CB 0.894 39.829 39.000 -0.109 0.000 1.169 38 F HN 0.285 nan 8.300 nan 0.000 0.472 39 P HA 0.008 nan 4.420 nan 0.000 0.258 39 P C -2.523 174.824 177.300 0.079 0.000 1.172 39 P CA -0.445 62.684 63.100 0.050 0.000 0.762 39 P CB -0.327 31.393 31.700 0.034 0.000 0.764 40 P HA 0.284 nan 4.420 nan 0.000 0.280 40 P C -0.344 176.983 177.300 0.045 0.000 1.244 40 P CA -0.140 62.992 63.100 0.053 0.000 0.784 40 P CB 0.855 32.587 31.700 0.054 0.000 0.913 41 K N 2.013 122.433 120.400 0.032 0.000 2.378 41 K HA 0.632 5.022 4.320 0.117 0.000 0.244 41 K C -1.726 174.887 176.600 0.021 0.000 1.039 41 K CA -1.832 54.472 56.287 0.027 0.000 0.863 41 K CB -1.189 31.324 32.500 0.022 0.000 1.326 41 K HN 0.296 nan 8.250 nan 0.000 0.460 52 N N 1.495 120.305 118.700 0.183 0.000 2.365 52 N HA 0.209 5.019 4.740 0.117 0.000 0.257 52 N C 1.554 177.200 175.510 0.227 0.000 1.287 52 N CA 0.366 53.577 53.050 0.269 0.000 0.882 52 N CB 0.965 39.585 38.487 0.222 0.000 1.250 52 N HN 0.788 nan 8.380 nan 0.000 0.507 53 G N 0.642 109.524 108.800 0.136 0.000 2.513 53 G HA2 -0.302 3.729 3.960 0.117 0.000 0.219 53 G HA3 -0.302 3.729 3.960 0.117 0.000 0.219 53 G C 1.663 176.581 174.900 0.030 0.000 1.160 53 G CA 1.008 46.160 45.100 0.086 0.000 0.767 53 G HN 0.386 nan 8.290 nan 0.000 0.571 54 C N 0.171 119.424 119.300 -0.077 0.000 2.413 54 C HA -0.015 4.515 4.460 0.117 0.000 0.276 54 C C 2.585 177.455 174.990 -0.200 0.000 1.236 54 C CA 0.679 59.561 59.018 -0.227 0.000 1.735 54 C CB -1.411 26.061 27.740 -0.447 0.000 2.031 54 C HN 0.407 nan 8.230 nan 0.000 0.474 55 F N 1.574 121.534 119.950 0.017 0.000 2.134 55 F HA -0.137 4.458 4.527 0.113 0.000 0.299 55 F C 2.687 178.565 175.800 0.131 0.000 1.097 55 F CA 1.681 59.718 58.000 0.062 0.000 1.264 55 F CB -1.156 37.842 39.000 -0.003 0.000 1.001 55 F HN 0.091 nan 8.300 nan 0.000 0.479 56 S N -0.256 115.611 115.700 0.278 0.000 2.353 56 S HA -0.269 4.271 4.470 0.117 0.000 0.222 56 S C 1.977 176.658 174.600 0.134 0.000 1.035 56 S CA 1.634 59.952 58.200 0.197 0.000 1.025 56 S CB -0.428 62.865 63.200 0.154 0.000 0.902 56 S HN 0.338 nan 8.310 nan 0.000 0.440 57 E N 0.587 120.848 120.200 0.102 0.000 2.065 57 E HA -0.223 4.197 4.350 0.117 0.000 0.201 57 E C 1.802 178.485 176.600 0.137 0.000 1.016 57 E CA 1.728 58.178 56.400 0.082 0.000 0.818 57 E CB -0.526 29.205 29.700 0.051 0.000 0.749 57 E HN 0.667 nan 8.360 nan 0.000 0.453 58 Y N -0.287 120.039 120.300 0.044 0.000 2.163 58 Y HA -0.155 4.462 4.550 0.111 0.000 0.288 58 Y C 2.056 178.002 175.900 0.077 0.000 1.136 58 Y CA 1.889 60.029 58.100 0.068 0.000 1.147 58 Y CB -0.248 38.216 38.460 0.008 0.000 0.987 58 Y HN -0.022 nan 8.280 nan 0.000 0.509 59 V N 0.564 120.590 119.914 0.186 0.000 2.379 59 V HA -0.222 3.968 4.120 0.117 0.000 0.245 59 V C 2.678 178.775 176.094 0.005 0.000 1.044 59 V CA 1.460 63.793 62.300 0.055 0.000 1.036 59 V CB -1.557 30.372 31.823 0.177 0.000 0.664 59 V HN 0.561 nan 8.190 nan 0.000 0.453 60 A N -0.474 122.362 122.820 0.026 0.000 1.851 60 A HA -0.293 4.098 4.320 0.117 0.000 0.216 60 A C 2.412 179.977 177.584 -0.031 0.000 1.195 60 A CA 2.450 54.473 52.037 -0.023 0.000 0.622 60 A CB -1.341 17.638 19.000 -0.036 0.000 0.831 60 A HN 0.563 nan 8.150 nan 0.000 0.444 61 C N -1.331 117.967 119.300 -0.002 0.000 2.398 61 C HA -0.151 4.379 4.460 0.117 0.000 0.276 61 C C 2.592 177.563 174.990 -0.032 0.000 1.222 61 C CA 1.112 60.127 59.018 -0.005 0.000 1.746 61 C CB -1.793 25.972 27.740 0.042 0.000 2.039 61 C HN 0.657 nan 8.230 nan 0.000 0.470 62 H N -0.091 118.854 119.070 -0.207 0.000 2.353 62 H HA -0.097 4.528 4.556 0.115 0.000 0.300 62 H C 2.230 177.476 175.328 -0.137 0.000 1.090 62 H CA 1.726 57.650 56.048 -0.207 0.000 1.327 62 H CB -0.201 29.363 29.762 -0.331 0.000 1.383 62 H HN 0.485 nan 8.280 nan 0.000 0.508 63 I N 0.306 120.870 120.570 -0.009 0.000 2.127 63 I HA -0.276 3.964 4.170 0.117 0.000 0.241 63 I C 2.577 178.645 176.117 -0.081 0.000 1.075 63 I CA 0.903 62.169 61.300 -0.057 0.000 1.334 63 I CB -0.332 37.623 38.000 -0.075 0.000 1.040 63 I HN 0.021 nan 8.210 nan 0.000 0.405 64 V N 1.241 121.103 119.914 -0.086 0.000 2.278 64 V HA -0.372 3.818 4.120 0.117 0.000 0.251 64 V C 2.251 178.291 176.094 -0.089 0.000 1.062 64 V CA 2.593 64.834 62.300 -0.097 0.000 1.038 64 V CB -1.047 30.719 31.823 -0.096 0.000 0.646 64 V HN 0.524 nan 8.190 nan 0.000 0.447 65 N N 0.748 119.390 118.700 -0.097 0.000 2.149 65 N HA -0.190 4.621 4.740 0.117 0.000 0.188 65 N C 1.849 177.308 175.510 -0.084 0.000 1.019 65 N CA 1.784 54.772 53.050 -0.104 0.000 0.857 65 N CB -0.268 38.119 38.487 -0.166 0.000 0.997 65 N HN 0.611 nan 8.380 nan 0.000 0.426 66 S N -0.590 115.063 115.700 -0.079 0.000 2.507 66 S HA -0.024 4.517 4.470 0.117 0.000 0.235 66 S C 1.659 176.212 174.600 -0.078 0.000 0.988 66 S CA 0.502 58.660 58.200 -0.070 0.000 0.944 66 S CB -0.431 62.730 63.200 -0.065 0.000 0.762 66 S HN 0.367 nan 8.310 nan 0.000 0.526 67 L N 0.662 121.835 121.223 -0.084 0.000 2.558 67 L HA 0.330 4.740 4.340 0.117 0.000 0.225 67 L C 1.918 178.750 176.870 -0.064 0.000 1.128 67 L CA 0.361 55.151 54.840 -0.084 0.000 0.868 67 L CB -0.770 41.232 42.059 -0.096 0.000 1.006 67 L HN 0.557 nan 8.230 nan 0.000 0.454 68 G N 0.688 109.454 108.800 -0.057 0.000 2.159 68 G HA2 -0.269 3.762 3.960 0.117 0.000 0.256 68 G HA3 -0.269 3.762 3.960 0.117 0.000 0.256 68 G C 0.213 175.094 174.900 -0.032 0.000 0.977 68 G CA -0.193 44.883 45.100 -0.041 0.000 0.652 68 G HN 0.223 nan 8.290 nan 0.000 0.531 69 L N 0.375 121.574 121.223 -0.041 0.000 2.397 69 L HA 0.355 4.765 4.340 0.117 0.000 0.271 69 L C 1.109 177.967 176.870 -0.020 0.000 1.148 69 L CA -0.595 54.229 54.840 -0.026 0.000 0.825 69 L CB 0.989 43.017 42.059 -0.053 0.000 1.117 69 L HN 0.192 nan 8.230 nan 0.000 0.456 70 K N 2.750 123.153 120.400 0.005 0.000 2.402 70 K HA 0.320 4.710 4.320 0.117 0.000 0.285 70 K C -0.948 175.646 176.600 -0.009 0.000 1.054 70 K CA -0.097 56.184 56.287 -0.011 0.000 1.001 70 K CB 0.713 33.200 32.500 -0.022 0.000 0.946 70 K HN 0.394 nan 8.250 nan 0.000 0.473 71 V N 4.503 124.405 119.914 -0.021 0.000 3.078 71 V HA 0.210 4.400 4.120 0.117 0.000 0.311 71 V C -1.163 174.950 176.094 0.032 0.000 1.138 71 V CA -0.860 61.441 62.300 0.001 0.000 1.007 71 V CB 2.182 33.993 31.823 -0.019 0.000 1.045 71 V HN 0.996 nan 8.190 nan 0.000 0.432 72 Q N 2.797 122.670 119.800 0.122 0.000 2.395 72 Q HA 0.237 4.647 4.340 0.117 0.000 0.271 72 Q C -0.518 175.544 176.000 0.103 0.000 1.026 72 Q CA 0.171 56.099 55.803 0.208 0.000 0.900 72 Q CB 0.618 29.584 28.738 0.380 0.000 1.266 72 Q HN 0.690 nan 8.270 nan 0.000 0.430 73 E N 1.824 122.081 120.200 0.095 0.000 2.229 73 E HA 0.218 4.639 4.350 0.117 0.000 0.283 73 E C -0.702 175.997 176.600 0.165 0.000 1.030 73 E CA -0.269 56.175 56.400 0.072 0.000 0.836 73 E CB 1.286 31.032 29.700 0.076 0.000 1.068 73 E HN 0.717 nan 8.360 nan 0.000 0.401 74 T N 0.948 115.629 114.554 0.211 0.000 2.863 74 T HA 0.684 5.105 4.350 0.117 0.000 0.285 74 T C -0.441 174.562 174.700 0.505 0.000 1.009 74 T CA -0.856 61.438 62.100 0.323 0.000 0.989 74 T CB 0.828 69.868 68.868 0.287 0.000 1.004 74 T HN 0.251 nan 8.240 nan 0.000 0.455 75 L N 2.069 123.545 121.223 0.421 0.000 2.371 75 L HA 0.638 5.048 4.340 0.117 0.000 0.262 75 L C -0.930 176.075 176.870 0.224 0.000 1.006 75 L CA -1.218 53.861 54.840 0.398 0.000 0.818 75 L CB 2.368 44.602 42.059 0.291 0.000 1.354 75 L HN 0.541 nan 8.230 nan 0.000 0.415 76 L N 1.289 122.555 121.223 0.072 0.000 2.325 76 L HA 0.803 5.214 4.340 0.117 0.000 0.281 76 L C 0.051 177.058 176.870 0.227 0.000 1.004 76 L CA -0.200 54.626 54.840 -0.024 0.000 0.823 76 L CB 1.783 43.626 42.059 -0.360 0.000 1.236 76 L HN 0.761 nan 8.230 nan 0.000 0.415 77 G N 0.842 109.781 108.800 0.232 0.000 2.921 77 G HA2 0.649 4.680 3.960 0.117 0.000 0.291 77 G HA3 0.649 4.680 3.960 0.117 0.000 0.291 77 G C -0.970 173.848 174.900 -0.136 0.000 1.370 77 G CA -0.373 44.800 45.100 0.121 0.000 0.847 77 G HN 0.402 nan 8.290 nan 0.000 0.532 78 T N -2.552 111.951 114.554 -0.086 0.000 2.902 78 T HA 0.644 5.064 4.350 0.117 0.000 0.283 78 T C -1.358 173.380 174.700 0.063 0.000 1.009 78 T CA -0.564 61.462 62.100 -0.124 0.000 1.051 78 T CB 1.934 70.738 68.868 -0.107 0.000 0.999 78 T HN 0.571 nan 8.240 nan 0.000 0.474 79 Y N 1.180 121.429 120.300 -0.084 0.000 2.332 79 Y HA 0.361 4.983 4.550 0.121 0.000 0.325 79 Y C -0.141 175.757 175.900 -0.003 0.000 1.054 79 Y CA -0.939 57.148 58.100 -0.021 0.000 1.119 79 Y CB 1.262 39.728 38.460 0.009 0.000 1.168 79 Y HN 0.904 nan 8.280 nan 0.000 0.439 80 K N 6.319 126.472 120.400 -0.412 0.000 4.444 80 K HA -0.353 4.037 4.320 0.117 0.000 0.281 80 K C 0.012 176.571 176.600 -0.069 0.000 0.817 80 K CA 1.216 57.346 56.287 -0.262 0.000 0.793 80 K CB -0.889 31.458 32.500 -0.254 0.000 1.784 80 K HN 0.944 nan 8.250 nan 0.000 0.424 81 N N -2.144 116.512 118.700 -0.074 0.000 2.972 81 N HA -0.169 4.641 4.740 0.117 0.000 0.225 81 N C -0.387 175.113 175.510 -0.016 0.000 0.883 81 N CA 1.895 54.923 53.050 -0.037 0.000 1.010 81 N CB -0.620 37.852 38.487 -0.025 0.000 1.052 81 N HN 0.554 nan 8.380 nan 0.000 0.598 82 K N 0.088 120.496 120.400 0.013 0.000 2.313 82 K HA 0.624 5.015 4.320 0.117 0.000 0.235 82 K C -0.008 176.521 176.600 -0.119 0.000 1.035 82 K CA -0.782 55.507 56.287 0.004 0.000 0.868 82 K CB 1.652 34.237 32.500 0.142 0.000 1.232 82 K HN -0.132 nan 8.250 nan 0.000 0.459 83 I N 2.688 123.129 120.570 -0.216 0.000 2.354 83 I HA 0.256 4.497 4.170 0.117 0.000 0.292 83 I C -0.248 175.617 176.117 -0.419 0.000 0.989 83 I CA -0.609 60.424 61.300 -0.446 0.000 1.188 83 I CB 1.200 38.878 38.000 -0.537 0.000 1.342 83 I HN 0.389 nan 8.210 nan 0.000 0.457 84 V N 5.233 124.885 119.914 -0.435 0.000 2.914 84 V HA 0.669 4.860 4.120 0.117 0.000 0.314 84 V C -0.698 175.148 176.094 -0.414 0.000 1.084 84 V CA -0.864 61.143 62.300 -0.488 0.000 0.963 84 V CB 2.307 33.721 31.823 -0.682 0.000 1.025 84 V HN 0.404 nan 8.190 nan 0.000 0.432 85 V N 2.932 122.605 119.914 -0.403 0.000 2.427 85 V HA 0.870 5.061 4.120 0.117 0.000 0.286 85 V C 0.460 176.357 176.094 -0.329 0.000 1.034 85 V CA 0.348 62.489 62.300 -0.265 0.000 0.893 85 V CB 1.134 32.864 31.823 -0.155 0.000 0.982 85 V HN 1.622 nan 8.190 nan 0.000 0.452 86 A N 6.022 128.669 122.820 -0.288 0.000 2.303 86 A HA 0.655 5.046 4.320 0.117 0.000 0.320 86 A C -0.447 177.147 177.584 0.016 0.000 1.192 86 A CA -0.432 51.392 52.037 -0.355 0.000 0.821 86 A CB 0.766 19.251 19.000 -0.858 0.000 1.188 86 A HN 0.925 nan 8.150 nan 0.000 0.492 87 C N 3.109 122.418 119.300 0.015 0.000 2.271 87 C HA 0.423 4.954 4.460 0.117 0.000 0.323 87 C C 0.683 175.637 174.990 -0.060 0.000 1.245 87 C CA -0.943 58.098 59.018 0.038 0.000 1.548 87 C CB -0.197 27.504 27.740 -0.065 0.000 2.214 87 C HN 0.938 nan 8.230 nan 0.000 0.477 88 K N 2.522 122.833 120.400 -0.149 0.000 2.530 88 K HA -0.094 4.297 4.320 0.117 0.000 0.280 88 K C 0.145 176.518 176.600 -0.379 0.000 1.004 88 K CA 0.584 56.479 56.287 -0.653 0.000 1.071 88 K CB 0.388 32.584 32.500 -0.506 0.000 0.876 88 K HN 0.746 nan 8.250 nan 0.000 0.487 89 D N 5.393 125.546 120.400 -0.412 0.000 2.338 89 D HA -0.038 4.672 4.640 0.117 0.000 0.255 89 D C 0.468 176.655 176.300 -0.189 0.000 1.237 89 D CA -0.349 53.455 54.000 -0.327 0.000 0.883 89 D CB 0.104 40.788 40.800 -0.195 0.000 1.087 89 D HN 0.508 nan 8.370 nan 0.000 0.485 90 F N 1.004 120.935 119.950 -0.031 0.000 2.727 90 F HA 0.156 4.751 4.527 0.113 0.000 0.302 90 F C 1.596 177.463 175.800 0.112 0.000 1.097 90 F CA -0.074 57.938 58.000 0.021 0.000 1.330 90 F CB -0.092 38.902 39.000 -0.011 0.000 1.084 90 F HN 0.239 nan 8.300 nan 0.000 0.578 91 T N -1.568 113.087 114.554 0.168 0.000 3.206 91 T HA 0.208 4.629 4.350 0.117 0.000 0.253 91 T C 0.477 175.252 174.700 0.125 0.000 1.042 91 T CA 0.120 62.361 62.100 0.236 0.000 0.931 91 T CB -0.992 67.934 68.868 0.096 0.000 1.029 91 T HN 0.219 nan 8.240 nan 0.000 0.564 92 T N -0.487 114.127 114.554 0.100 0.000 2.944 92 T HA 0.480 4.900 4.350 0.117 0.000 0.284 92 T C 0.091 174.864 174.700 0.122 0.000 1.010 92 T CA -0.269 61.859 62.100 0.047 0.000 1.025 92 T CB 1.328 70.195 68.868 -0.001 0.000 1.079 92 T HN 0.470 nan 8.240 nan 0.000 0.516 93 H N 0.019 119.027 119.070 -0.104 0.000 3.278 93 H HA -0.174 4.452 4.556 0.116 0.000 0.208 93 H C -0.251 174.831 175.328 -0.410 0.000 1.117 93 H CA 0.987 56.900 56.048 -0.225 0.000 1.150 93 H CB -2.250 27.383 29.762 -0.217 0.000 1.146 93 H HN 0.670 nan 8.280 nan 0.000 0.316 94 Q N -1.761 117.846 119.800 -0.322 0.000 2.434 94 Q HA -0.225 4.185 4.340 0.117 0.000 0.366 94 Q C -0.964 174.774 176.000 -0.438 0.000 1.398 94 Q CA 1.788 57.403 55.803 -0.313 0.000 1.074 94 Q CB -2.518 26.050 28.738 -0.283 0.000 1.236 94 Q HN 0.678 nan 8.270 nan 0.000 0.329 95 Y N -0.106 120.174 120.300 -0.033 0.000 2.387 95 Y HA 0.365 4.985 4.550 0.117 0.000 0.336 95 Y C 1.222 177.118 175.900 -0.007 0.000 1.067 95 Y CA -1.038 57.056 58.100 -0.010 0.000 1.114 95 Y CB 1.327 39.832 38.460 0.075 0.000 1.208 95 Y HN 0.279 nan 8.280 nan 0.000 0.458 96 E N 2.401 122.684 120.200 0.139 0.000 2.231 96 E HA 0.443 4.863 4.350 0.117 0.000 0.277 96 E C -1.535 175.155 176.600 0.150 0.000 0.999 96 E CA -1.041 55.417 56.400 0.096 0.000 0.827 96 E CB 1.866 31.589 29.700 0.038 0.000 1.101 96 E HN 0.479 nan 8.360 nan 0.000 0.393 97 L N 3.643 124.948 121.223 0.136 0.000 2.281 97 L HA 0.255 4.665 4.340 0.117 0.000 0.285 97 L C -1.230 175.748 176.870 0.179 0.000 1.074 97 L CA -0.438 54.505 54.840 0.171 0.000 0.817 97 L CB 1.268 43.403 42.059 0.126 0.000 1.168 97 L HN 0.510 nan 8.230 nan 0.000 0.434 98 V N 4.921 124.997 119.914 0.270 0.000 2.378 98 V HA 0.361 4.552 4.120 0.117 0.000 0.288 98 V C -0.481 175.831 176.094 0.364 0.000 1.016 98 V CA -0.904 61.575 62.300 0.299 0.000 0.840 98 V CB 1.308 33.344 31.823 0.355 0.000 0.994 98 V HN 0.858 nan 8.190 nan 0.000 0.431 99 D N 2.888 123.432 120.400 0.240 0.000 2.383 99 D HA 0.089 4.800 4.640 0.117 0.000 0.248 99 D C 0.947 177.328 176.300 0.135 0.000 1.170 99 D CA -0.705 53.399 54.000 0.174 0.000 0.977 99 D CB 0.780 41.657 40.800 0.129 0.000 1.120 99 D HN 0.259 nan 8.370 nan 0.000 0.481 100 F N 0.099 119.854 119.950 -0.325 0.000 2.126 100 F HA -0.139 4.456 4.527 0.113 0.000 0.299 100 F C 2.074 177.721 175.800 -0.254 0.000 1.096 100 F CA 1.182 58.899 58.000 -0.472 0.000 1.255 100 F CB -0.483 37.606 39.000 -1.518 0.000 0.997 100 F HN 0.423 nan 8.300 nan 0.000 0.479 101 L N -0.448 120.598 121.223 -0.295 0.000 2.034 101 L HA -0.359 4.051 4.340 0.117 0.000 0.217 101 L C 2.458 179.177 176.870 -0.250 0.000 1.077 101 L CA 2.220 56.911 54.840 -0.248 0.000 0.769 101 L CB -0.694 41.340 42.059 -0.043 0.000 0.890 101 L HN 0.150 nan 8.230 nan 0.000 0.435 102 S N -0.305 115.313 115.700 -0.136 0.000 2.368 102 S HA -0.187 4.353 4.470 0.117 0.000 0.225 102 S C 1.840 176.346 174.600 -0.157 0.000 1.030 102 S CA 1.441 59.594 58.200 -0.079 0.000 0.999 102 S CB -0.409 62.809 63.200 0.030 0.000 0.844 102 S HN 0.459 nan 8.310 nan 0.000 0.459 103 L N 1.360 122.433 121.223 -0.250 0.000 2.046 103 L HA -0.086 4.325 4.340 0.117 0.000 0.208 103 L C 2.439 179.020 176.870 -0.482 0.000 1.077 103 L CA 1.494 56.071 54.840 -0.439 0.000 0.747 103 L CB -0.291 41.421 42.059 -0.579 0.000 0.896 103 L HN 0.287 nan 8.230 nan 0.000 0.432 104 K N -0.417 119.602 120.400 -0.636 0.000 2.365 104 K HA -0.142 4.249 4.320 0.117 0.000 0.199 104 K C 1.543 177.979 176.600 -0.274 0.000 1.045 104 K CA 0.625 56.587 56.287 -0.541 0.000 0.962 104 K CB 0.118 32.175 32.500 -0.737 0.000 0.759 104 K HN 0.287 nan 8.250 nan 0.000 0.469 105 N N 0.484 119.048 118.700 -0.227 0.000 2.453 105 N HA -0.099 4.712 4.740 0.117 0.000 0.183 105 N C 1.332 176.783 175.510 -0.099 0.000 1.041 105 N CA 1.477 54.451 53.050 -0.128 0.000 0.900 105 N CB 0.005 38.437 38.487 -0.093 0.000 0.961 105 N HN 0.374 nan 8.380 nan 0.000 0.443 106 T N -2.781 111.698 114.554 -0.124 0.000 3.100 106 T HA 0.126 4.546 4.350 0.117 0.000 0.253 106 T C 0.831 175.497 174.700 -0.057 0.000 1.118 106 T CA 0.041 62.091 62.100 -0.083 0.000 1.058 106 T CB -0.014 68.796 68.868 -0.096 0.000 0.953 106 T HN -0.130 nan 8.240 nan 0.000 0.515 107 M N 2.985 122.550 119.600 -0.059 0.000 3.422 107 M HA 0.354 4.904 4.480 0.117 0.000 0.248 107 M C 1.196 177.497 176.300 0.000 0.000 1.433 107 M CA -0.784 54.525 55.300 0.016 0.000 1.592 107 M CB -0.846 31.799 32.600 0.074 0.000 1.078 107 M HN 0.397 nan 8.290 nan 0.000 0.578 108 I N 0.164 120.733 120.570 -0.003 0.000 2.394 108 I HA -0.234 4.006 4.170 0.117 0.000 0.251 108 I C 2.128 178.228 176.117 -0.029 0.000 1.136 108 I CA 1.012 62.302 61.300 -0.016 0.000 1.425 108 I CB -0.708 37.287 38.000 -0.009 0.000 1.079 108 I HN 0.408 nan 8.210 nan 0.000 0.425 109 E N 2.936 123.122 120.200 -0.024 0.000 2.130 109 E HA -0.248 4.173 4.350 0.117 0.000 0.196 109 E C 2.124 178.648 176.600 -0.127 0.000 0.998 109 E CA 1.515 57.877 56.400 -0.063 0.000 0.806 109 E CB -1.049 28.619 29.700 -0.053 0.000 0.738 109 E HN 0.622 nan 8.360 nan 0.000 0.459 110 L N 0.472 121.600 121.223 -0.158 0.000 2.349 110 L HA -0.130 4.280 4.340 0.117 0.000 0.220 110 L C 0.792 177.602 176.870 -0.101 0.000 1.130 110 L CA 1.366 56.099 54.840 -0.178 0.000 0.791 110 L CB -0.493 41.479 42.059 -0.146 0.000 0.918 110 L HN 0.126 nan 8.230 nan 0.000 0.444 111 E N -1.148 119.010 120.200 -0.070 0.000 3.547 111 E HA -0.261 4.160 4.350 0.117 0.000 0.300 111 E C 0.256 176.834 176.600 -0.036 0.000 0.857 111 E CA 1.015 57.388 56.400 -0.046 0.000 1.039 111 E CB -1.150 28.523 29.700 -0.045 0.000 1.524 111 E HN 0.306 nan 8.360 nan 0.000 0.457 112 K N 0.751 121.128 120.400 -0.039 0.000 2.259 112 K HA 0.358 4.749 4.320 0.117 0.000 0.252 112 K C -0.433 176.151 176.600 -0.026 0.000 0.936 112 K CA -0.352 55.919 56.287 -0.026 0.000 0.810 112 K CB 1.834 34.321 32.500 -0.021 0.000 1.143 112 K HN 0.020 nan 8.250 nan 0.000 0.427 113 S N 1.703 117.393 115.700 -0.018 0.000 2.563 113 S HA 0.110 4.651 4.470 0.117 0.000 0.284 113 S C 1.355 175.937 174.600 -0.029 0.000 1.331 113 S CA 0.417 58.605 58.200 -0.021 0.000 1.047 113 S CB 0.477 63.672 63.200 -0.009 0.000 0.859 113 S HN 0.741 nan 8.310 nan 0.000 0.514 114 G N 3.366 112.134 108.800 -0.054 0.000 2.448 114 G HA2 -0.187 3.843 3.960 0.117 0.000 0.219 114 G HA3 -0.187 3.843 3.960 0.117 0.000 0.219 114 G C 1.318 176.188 174.900 -0.050 0.000 1.127 114 G CA 0.862 45.903 45.100 -0.099 0.000 0.766 114 G HN 0.795 nan 8.290 nan 0.000 0.552 115 K N 0.510 120.906 120.400 -0.007 0.000 2.147 115 K HA -0.084 4.307 4.320 0.117 0.000 0.205 115 K C 0.679 177.320 176.600 0.068 0.000 1.049 115 K CA 0.508 56.819 56.287 0.040 0.000 0.936 115 K CB -0.173 32.344 32.500 0.029 0.000 0.722 115 K HN 0.351 nan 8.250 nan 0.000 0.446 116 D N -0.156 120.272 120.400 0.048 0.000 2.472 116 D HA -0.075 4.635 4.640 0.117 0.000 0.237 116 D C 0.283 176.648 176.300 0.107 0.000 1.141 116 D CA 0.615 54.653 54.000 0.064 0.000 0.875 116 D CB 1.036 41.861 40.800 0.042 0.000 1.192 116 D HN 0.261 nan 8.370 nan 0.000 0.450 117 T N 0.409 115.036 114.554 0.122 0.000 3.182 117 T HA 0.101 4.522 4.350 0.117 0.000 0.277 117 T C 0.675 175.459 174.700 0.139 0.000 1.013 117 T CA -0.788 61.412 62.100 0.166 0.000 0.900 117 T CB -0.413 68.564 68.868 0.182 0.000 1.098 117 T HN 0.431 nan 8.240 nan 0.000 0.543 118 N N 1.896 120.661 118.700 0.108 0.000 2.217 118 N HA -0.076 4.734 4.740 0.117 0.000 0.268 118 N C 1.079 176.657 175.510 0.113 0.000 1.290 118 N CA -0.047 53.061 53.050 0.096 0.000 0.831 118 N CB 0.780 39.311 38.487 0.073 0.000 1.057 118 N HN 0.296 nan 8.380 nan 0.000 0.481 119 L N 5.422 126.712 121.223 0.111 0.000 2.093 119 L HA -0.086 4.325 4.340 0.117 0.000 0.208 119 L C 1.723 178.658 176.870 0.109 0.000 1.085 119 L CA 1.589 56.497 54.840 0.114 0.000 0.755 119 L CB -0.693 41.438 42.059 0.119 0.000 0.904 119 L HN 0.568 nan 8.230 nan 0.000 0.435 120 N N 0.281 119.052 118.700 0.119 0.000 2.120 120 N HA -0.183 4.627 4.740 0.117 0.000 0.188 120 N C 1.464 177.048 175.510 0.123 0.000 1.024 120 N CA 1.632 54.754 53.050 0.120 0.000 0.852 120 N CB -0.397 38.152 38.487 0.104 0.000 1.003 120 N HN 0.436 nan 8.380 nan 0.000 0.424 121 D N 0.431 120.893 120.400 0.103 0.000 2.149 121 D HA -0.086 4.625 4.640 0.117 0.000 0.198 121 D C 2.070 178.479 176.300 0.182 0.000 0.990 121 D CA 0.478 54.546 54.000 0.113 0.000 0.839 121 D CB -0.314 40.525 40.800 0.065 0.000 0.948 121 D HN 0.023 nan 8.370 nan 0.000 0.460 122 V N 0.867 120.877 119.914 0.160 0.000 2.343 122 V HA -0.194 3.997 4.120 0.117 0.000 0.247 122 V C 2.578 178.683 176.094 0.018 0.000 1.051 122 V CA 1.066 63.476 62.300 0.184 0.000 1.036 122 V CB -0.370 31.514 31.823 0.101 0.000 0.654 122 V HN 0.219 nan 8.190 nan 0.000 0.451 123 L N -1.259 119.937 121.223 -0.045 0.000 2.056 123 L HA -0.207 4.203 4.340 0.117 0.000 0.207 123 L C 2.497 179.392 176.870 0.041 0.000 1.078 123 L CA 2.127 56.930 54.840 -0.062 0.000 0.749 123 L CB -0.764 41.323 42.059 0.047 0.000 0.901 123 L HN 0.420 nan 8.230 nan 0.000 0.433 124 Y N 0.959 121.263 120.300 0.007 0.000 2.151 124 Y HA -0.345 4.275 4.550 0.116 0.000 0.284 124 Y C 2.495 178.395 175.900 -0.000 0.000 1.166 124 Y CA 1.573 59.678 58.100 0.007 0.000 1.163 124 Y CB -0.243 38.223 38.460 0.010 0.000 0.974 124 Y HN 0.118 nan 8.280 nan 0.000 0.511 125 A N 0.843 123.758 122.820 0.158 0.000 1.865 125 A HA -0.208 4.183 4.320 0.117 0.000 0.217 125 A C 2.317 179.882 177.584 -0.032 0.000 1.191 125 A CA 2.060 54.141 52.037 0.073 0.000 0.623 125 A CB -1.239 17.901 19.000 0.233 0.000 0.826 125 A HN 0.601 nan 8.150 nan 0.000 0.444 126 I N -0.012 120.585 120.570 0.045 0.000 2.113 126 I HA -0.351 3.889 4.170 0.117 0.000 0.242 126 I C 2.020 178.070 176.117 -0.110 0.000 1.057 126 I CA 2.071 63.362 61.300 -0.015 0.000 1.314 126 I CB -0.673 37.266 38.000 -0.102 0.000 1.022 126 I HN 0.303 nan 8.210 nan 0.000 0.408 127 D N 0.684 120.983 120.400 -0.168 0.000 2.144 127 D HA -0.145 4.566 4.640 0.117 0.000 0.199 127 D C 1.358 177.474 176.300 -0.307 0.000 0.984 127 D CA 1.278 55.155 54.000 -0.204 0.000 0.834 127 D CB -0.409 40.275 40.800 -0.194 0.000 0.955 127 D HN 0.392 nan 8.370 nan 0.000 0.465 128 N N -0.078 118.345 118.700 -0.462 0.000 2.251 128 N HA 0.090 4.901 4.740 0.117 0.000 0.217 128 N C -0.429 174.734 175.510 -0.580 0.000 1.124 128 N CA -0.150 52.601 53.050 -0.498 0.000 0.843 128 N CB 0.424 38.543 38.487 -0.613 0.000 1.024 128 N HN 0.220 nan 8.380 nan 0.000 0.501 129 Q N -0.454 119.019 119.800 -0.545 0.000 2.193 129 Q HA 0.354 4.764 4.340 0.117 0.000 0.246 129 Q C -0.238 175.310 176.000 -0.753 0.000 0.959 129 Q CA -0.148 55.274 55.803 -0.635 0.000 0.904 129 Q CB 0.659 29.105 28.738 -0.487 0.000 1.238 129 Q HN 0.182 nan 8.270 nan 0.000 0.469 130 H N 0.332 119.276 119.070 -0.210 0.000 2.575 130 H HA 0.298 4.925 4.556 0.118 0.000 0.256 130 H C -0.112 175.306 175.328 0.149 0.000 1.162 130 H CA -0.165 55.869 56.048 -0.022 0.000 0.969 130 H CB 0.098 29.870 29.762 0.016 0.000 1.796 130 H HN 0.665 nan 8.280 nan 0.000 0.607 131 F N 0.246 120.060 119.950 -0.226 0.000 2.147 131 F HA 0.094 4.690 4.527 0.115 0.000 0.291 131 F C 0.653 176.404 175.800 -0.082 0.000 1.093 131 F CA 0.451 58.247 58.000 -0.339 0.000 1.263 131 F CB 0.569 38.920 39.000 -1.081 0.000 1.036 131 F HN -0.009 nan 8.300 nan 0.000 0.481 132 I N -0.217 120.431 120.570 0.129 0.000 2.740 132 I HA 0.105 4.346 4.170 0.117 0.000 0.303 132 I C -0.211 175.970 176.117 0.106 0.000 1.044 132 I CA -0.770 60.621 61.300 0.151 0.000 1.064 132 I CB 1.791 39.921 38.000 0.215 0.000 1.249 132 I HN -0.159 nan 8.210 nan 0.000 0.433 133 E N 6.501 126.763 120.200 0.102 0.000 2.614 133 E HA -0.019 4.401 4.350 0.117 0.000 0.245 133 E C -1.853 174.792 176.600 0.075 0.000 1.039 133 E CA -0.687 55.762 56.400 0.081 0.000 0.948 133 E CB 0.603 30.349 29.700 0.076 0.000 0.937 133 E HN 0.231 nan 8.360 nan 0.000 0.498 134 P HA -0.250 nan 4.420 nan 0.000 0.218 134 P C 0.705 178.043 177.300 0.063 0.000 1.150 134 P CA 1.505 64.624 63.100 0.032 0.000 0.841 134 P CB 0.200 31.893 31.700 -0.012 0.000 0.784 135 K N -0.442 119.997 120.400 0.065 0.000 2.025 135 K HA -0.096 4.294 4.320 0.117 0.000 0.207 135 K C 1.826 178.488 176.600 0.104 0.000 1.049 135 K CA 1.176 57.510 56.287 0.078 0.000 0.933 135 K CB -0.881 31.656 32.500 0.063 0.000 0.714 135 K HN -0.134 nan 8.250 nan 0.000 0.438 136 V N 1.322 121.298 119.914 0.103 0.000 2.287 136 V HA -0.268 3.923 4.120 0.117 0.000 0.248 136 V C 2.295 178.489 176.094 0.167 0.000 1.053 136 V CA 1.841 64.213 62.300 0.119 0.000 1.027 136 V CB -0.466 31.419 31.823 0.103 0.000 0.646 136 V HN 0.384 nan 8.190 nan 0.000 0.447 137 L N -0.180 121.148 121.223 0.174 0.000 2.083 137 L HA -0.213 4.197 4.340 0.117 0.000 0.209 137 L C 2.656 179.670 176.870 0.241 0.000 1.083 137 L CA 2.051 57.034 54.840 0.239 0.000 0.752 137 L CB -0.391 41.806 42.059 0.229 0.000 0.899 137 L HN 0.390 nan 8.230 nan 0.000 0.433 138 K N -0.657 119.849 120.400 0.176 0.000 2.032 138 K HA -0.222 4.168 4.320 0.117 0.000 0.209 138 K C 2.138 178.913 176.600 0.291 0.000 1.048 138 K CA 2.070 58.477 56.287 0.200 0.000 0.927 138 K CB -0.158 32.460 32.500 0.196 0.000 0.712 138 K HN 0.401 nan 8.250 nan 0.000 0.441 139 C N 0.377 119.823 119.300 0.244 0.000 2.440 139 C HA -0.062 4.468 4.460 0.117 0.000 0.278 139 C C 2.393 177.491 174.990 0.181 0.000 1.295 139 C CA 0.294 59.445 59.018 0.221 0.000 1.738 139 C CB -1.099 26.735 27.740 0.158 0.000 1.987 139 C HN 0.612 nan 8.230 nan 0.000 0.492 140 F N 1.210 121.186 119.950 0.043 0.000 2.126 140 F HA -0.173 4.423 4.527 0.114 0.000 0.299 140 F C 2.010 177.726 175.800 -0.139 0.000 1.096 140 F CA 1.830 59.808 58.000 -0.037 0.000 1.255 140 F CB -0.738 38.240 39.000 -0.036 0.000 0.997 140 F HN 0.256 nan 8.300 nan 0.000 0.479 141 F N -0.141 119.496 119.950 -0.523 0.000 2.075 141 F HA -0.171 4.426 4.527 0.117 0.000 0.297 141 F C 1.818 177.133 175.800 -0.809 0.000 1.113 141 F CA 2.090 59.517 58.000 -0.954 0.000 1.218 141 F CB -0.956 37.524 39.000 -0.868 0.000 0.984 141 F HN 0.030 nan 8.300 nan 0.000 0.472 142 W N 0.744 121.903 121.300 -0.235 0.000 2.402 142 W HA -0.123 4.610 4.660 0.122 0.000 0.286 142 W C 2.243 178.616 176.519 -0.244 0.000 1.221 142 W CA 0.873 58.073 57.345 -0.242 0.000 1.257 142 W CB -0.652 28.759 29.460 -0.082 0.000 1.120 142 W HN -0.019 nan 8.180 nan 0.000 0.551 143 D N -0.005 120.348 120.400 -0.077 0.000 2.106 143 D HA -0.269 4.442 4.640 0.117 0.000 0.191 143 D C 2.048 178.170 176.300 -0.298 0.000 0.997 143 D CA 1.794 55.708 54.000 -0.143 0.000 0.834 143 D CB -0.767 39.951 40.800 -0.137 0.000 0.956 143 D HN 0.074 nan 8.370 nan 0.000 0.448 144 M N -0.868 118.363 119.600 -0.616 0.000 2.159 144 M HA -0.158 4.392 4.480 0.117 0.000 0.263 144 M C 2.016 178.007 176.300 -0.516 0.000 1.063 144 M CA 1.242 56.132 55.300 -0.685 0.000 1.110 144 M CB -0.122 31.808 32.600 -1.117 0.000 1.374 144 M HN 0.063 nan 8.290 nan 0.000 0.411 145 F N 0.066 119.600 119.950 -0.693 0.000 2.134 145 F HA -0.211 4.390 4.527 0.124 0.000 0.299 145 F C 1.787 177.472 175.800 -0.191 0.000 1.097 145 F CA 1.588 59.298 58.000 -0.484 0.000 1.264 145 F CB -0.202 38.469 39.000 -0.548 0.000 1.001 145 F HN -0.092 nan 8.300 nan 0.000 0.479 146 V N 0.780 120.841 119.914 0.245 0.000 2.287 146 V HA -0.370 3.820 4.120 0.117 0.000 0.248 146 V C 2.746 178.792 176.094 -0.080 0.000 1.053 146 V CA 1.915 64.301 62.300 0.145 0.000 1.027 146 V CB -1.663 30.229 31.823 0.116 0.000 0.646 146 V HN 0.505 nan 8.190 nan 0.000 0.447 147 A N -0.127 122.598 122.820 -0.158 0.000 1.908 147 A HA -0.272 4.119 4.320 0.117 0.000 0.218 147 A C 1.985 179.401 177.584 -0.279 0.000 1.181 147 A CA 2.115 54.029 52.037 -0.205 0.000 0.627 147 A CB -0.699 18.173 19.000 -0.213 0.000 0.818 147 A HN 0.538 nan 8.150 nan 0.000 0.445 148 D N -0.728 119.459 120.400 -0.356 0.000 2.178 148 D HA -0.078 4.633 4.640 0.117 0.000 0.201 148 D C 1.967 177.880 176.300 -0.644 0.000 0.980 148 D CA 1.679 55.412 54.000 -0.446 0.000 0.842 148 D CB -0.485 40.028 40.800 -0.479 0.000 0.948 148 D HN 0.420 nan 8.370 nan 0.000 0.472 149 T N 0.834 115.018 114.554 -0.616 0.000 2.737 149 T HA -0.112 4.309 4.350 0.117 0.000 0.265 149 T C 1.862 176.227 174.700 -0.558 0.000 1.038 149 T CA 0.441 62.063 62.100 -0.796 0.000 1.144 149 T CB -0.242 68.503 68.868 -0.204 0.000 0.866 149 T HN 0.049 nan 8.240 nan 0.000 0.434 150 L N 0.855 121.880 121.223 -0.331 0.000 2.093 150 L HA 0.129 4.539 4.340 0.117 0.000 0.208 150 L C 1.888 178.596 176.870 -0.270 0.000 1.085 150 L CA 1.617 56.311 54.840 -0.243 0.000 0.755 150 L CB -0.534 41.417 42.059 -0.179 0.000 0.904 150 L HN 0.242 nan 8.230 nan 0.000 0.435 151 L N -0.332 120.705 121.223 -0.312 0.000 2.509 151 L HA 0.258 4.668 4.340 0.117 0.000 0.222 151 L C 1.136 177.787 176.870 -0.365 0.000 1.123 151 L CA 0.375 55.046 54.840 -0.281 0.000 0.856 151 L CB -0.836 41.078 42.059 -0.243 0.000 0.985 151 L HN 0.449 nan 8.230 nan 0.000 0.456 152 G N 1.923 110.419 108.800 -0.505 0.000 2.374 152 G HA2 -0.308 3.723 3.960 0.117 0.000 0.289 152 G HA3 -0.308 3.723 3.960 0.117 0.000 0.289 152 G C -0.186 174.514 174.900 -0.333 0.000 1.004 152 G CA 0.023 44.802 45.100 -0.535 0.000 1.292 152 G HN 0.362 nan 8.290 nan 0.000 0.502 153 N N 0.442 118.953 118.700 -0.315 0.000 2.420 153 N HA 0.427 5.238 4.740 0.117 0.000 0.249 153 N C 1.128 176.618 175.510 -0.033 0.000 1.033 153 N CA -1.193 51.718 53.050 -0.232 0.000 0.944 153 N CB 0.088 38.408 38.487 -0.279 0.000 1.113 153 N HN 0.496 nan 8.380 nan 0.000 0.502 154 F N 0.970 120.927 119.950 0.012 0.000 2.731 154 F HA 0.423 4.993 4.527 0.072 0.000 0.304 154 F C 0.287 176.121 175.800 0.056 0.000 1.133 154 F CA -0.582 57.455 58.000 0.062 0.000 1.380 154 F CB 0.243 39.291 39.000 0.080 0.000 1.079 154 F HN 0.229 nan 8.300 nan 0.000 0.550 155 D N 0.758 121.052 120.400 -0.177 0.000 2.865 155 D HA 0.121 4.832 4.640 0.117 0.000 0.347 155 D C 0.060 176.362 176.300 0.004 0.000 1.498 155 D CA -0.181 53.802 54.000 -0.028 0.000 0.787 155 D CB 0.036 40.757 40.800 -0.132 0.000 1.190 155 D HN 0.089 nan 8.370 nan 0.000 0.445 156 R N 0.963 121.440 120.500 -0.038 0.000 4.576 156 R HA 0.151 4.561 4.340 0.117 0.000 0.185 156 R C 0.034 176.399 176.300 0.108 0.000 1.837 156 R CA -0.226 55.837 56.100 -0.062 0.000 1.520 156 R CB -0.975 29.214 30.300 -0.185 0.000 1.403 156 R HN 0.374 nan 8.270 nan 0.000 0.831 157 H N -1.775 117.373 119.070 0.129 0.000 2.597 157 H HA 0.228 4.841 4.556 0.094 0.000 0.370 157 H C 0.398 175.878 175.328 0.255 0.000 1.281 157 H CA -0.623 55.534 56.048 0.183 0.000 1.422 157 H CB 0.736 30.572 29.762 0.122 0.000 1.524 157 H HN 0.083 nan 8.280 nan 0.000 0.607 158 N N 0.432 119.310 118.700 0.297 0.000 2.550 158 N HA -0.025 4.785 4.740 0.117 0.000 0.186 158 N C 1.575 177.038 175.510 -0.078 0.000 1.110 158 N CA 0.940 54.080 53.050 0.149 0.000 0.912 158 N CB -0.062 38.575 38.487 0.249 0.000 0.968 158 N HN 0.881 nan 8.380 nan 0.000 0.448 159 G N -0.235 108.573 108.800 0.012 0.000 3.042 159 G HA2 -0.061 3.969 3.960 0.117 0.000 0.212 159 G HA3 -0.061 3.969 3.960 0.117 0.000 0.212 159 G C 1.072 175.916 174.900 -0.093 0.000 1.166 159 G CA -0.118 45.005 45.100 0.038 0.000 0.767 159 G HN 0.160 nan 8.290 nan 0.000 0.546 160 N N 0.602 119.066 118.700 -0.393 0.000 2.251 160 N HA 0.176 4.986 4.740 0.117 0.000 0.217 160 N C -0.465 174.762 175.510 -0.472 0.000 1.124 160 N CA -0.239 52.566 53.050 -0.407 0.000 0.843 160 N CB 0.370 38.544 38.487 -0.522 0.000 1.024 160 N HN 0.656 nan 8.380 nan 0.000 0.501 161 W N -1.671 119.422 121.300 -0.345 0.000 2.959 161 W HA 0.690 5.414 4.660 0.106 0.000 0.358 161 W C -0.137 176.420 176.519 0.063 0.000 1.228 161 W CA -0.889 56.298 57.345 -0.263 0.000 1.183 161 W CB 0.232 29.585 29.460 -0.178 0.000 1.467 161 W HN -0.087 nan 8.180 nan 0.000 0.578 162 G N 0.065 108.876 108.800 0.019 0.000 2.441 162 G HA2 0.552 4.582 3.960 0.117 0.000 0.225 162 G HA3 0.552 4.582 3.960 0.117 0.000 0.225 162 G C -2.486 171.954 174.900 -0.767 0.000 1.200 162 G CA -0.901 43.951 45.100 -0.414 0.000 0.947 162 G HN 0.557 nan 8.290 nan 0.000 0.484 163 F N -0.552 119.498 119.950 0.167 0.000 2.613 163 F HA 0.684 5.284 4.527 0.121 0.000 0.310 163 F C -0.690 175.182 175.800 0.119 0.000 1.085 163 F CA -1.156 56.919 58.000 0.125 0.000 0.945 163 F CB 2.019 41.140 39.000 0.201 0.000 1.298 163 F HN 0.177 nan 8.300 nan 0.000 0.455 164 L N 2.534 123.869 121.223 0.186 0.000 2.259 164 L HA 0.369 4.780 4.340 0.117 0.000 0.288 164 L C 0.234 177.133 176.870 0.048 0.000 1.051 164 L CA -0.255 54.607 54.840 0.037 0.000 0.824 164 L CB 0.724 42.556 42.059 -0.378 0.000 1.206 164 L HN 0.641 nan 8.230 nan 0.000 0.429 165 R N 3.005 123.535 120.500 0.049 0.000 2.272 165 R HA 0.438 4.849 4.340 0.117 0.000 0.334 165 R C -0.011 176.265 176.300 -0.040 0.000 1.117 165 R CA -0.355 55.555 56.100 -0.316 0.000 0.966 165 R CB 0.475 30.537 30.300 -0.396 0.000 1.049 165 R HN 0.735 nan 8.270 nan 0.000 0.477 166 A N 3.751 126.600 122.820 0.047 0.000 2.524 166 A HA 0.025 4.416 4.320 0.117 0.000 0.250 166 A C 0.300 177.835 177.584 -0.081 0.000 1.078 166 A CA 0.184 52.317 52.037 0.159 0.000 0.761 166 A CB 0.533 19.646 19.000 0.189 0.000 1.012 166 A HN 0.741 nan 8.150 nan 0.000 0.500 167 S N 2.286 117.910 115.700 -0.128 0.000 2.564 167 S HA 0.372 4.913 4.470 0.117 0.000 0.278 167 S C 1.222 175.742 174.600 -0.133 0.000 1.333 167 S CA 0.551 58.668 58.200 -0.137 0.000 1.048 167 S CB -0.068 63.047 63.200 -0.142 0.000 0.900 167 S HN 1.978 nan 8.310 nan 0.000 0.505 168 N N 1.655 120.289 118.700 -0.110 0.000 2.926 168 N HA -0.175 4.635 4.740 0.117 0.000 0.192 168 N C -0.430 175.031 175.510 -0.083 0.000 1.055 168 N CA 1.594 54.590 53.050 -0.089 0.000 1.022 168 N CB -1.843 36.591 38.487 -0.087 0.000 0.974 168 N HN 0.464 nan 8.380 nan 0.000 0.569 169 S N -0.317 115.323 115.700 -0.100 0.000 2.568 169 S HA 0.575 5.116 4.470 0.117 0.000 0.302 169 S C 0.800 175.314 174.600 -0.143 0.000 1.082 169 S CA -0.013 58.130 58.200 -0.095 0.000 1.009 169 S CB 1.888 65.047 63.200 -0.069 0.000 1.069 169 S HN 0.439 nan 8.310 nan 0.000 0.500 170 K N 1.246 121.582 120.400 -0.107 0.000 2.217 170 K HA 0.060 4.450 4.320 0.117 0.000 0.202 170 K C 0.084 176.585 176.600 -0.165 0.000 1.051 170 K CA 0.874 57.096 56.287 -0.109 0.000 0.952 170 K CB 0.019 32.497 32.500 -0.036 0.000 0.736 170 K HN 0.495 nan 8.250 nan 0.000 0.453 171 E N 0.536 120.651 120.200 -0.142 0.000 2.194 171 E HA 0.100 4.520 4.350 0.117 0.000 0.284 171 E C -1.368 175.122 176.600 -0.183 0.000 1.035 171 E CA -0.282 56.068 56.400 -0.084 0.000 0.836 171 E CB 0.330 30.024 29.700 -0.011 0.000 1.070 171 E HN 0.065 nan 8.360 nan 0.000 0.401 172 Y N 2.498 122.745 120.300 -0.088 0.000 2.307 172 Y HA 0.217 4.837 4.550 0.117 0.000 0.324 172 Y C 0.817 176.713 175.900 -0.007 0.000 1.238 172 Y CA -0.081 57.966 58.100 -0.088 0.000 1.280 172 Y CB 0.989 39.334 38.460 -0.193 0.000 1.248 172 Y HN 0.466 nan 8.280 nan 0.000 0.508 173 Q N 0.975 120.870 119.800 0.158 0.000 2.496 173 Q HA 0.637 5.048 4.340 0.117 0.000 0.286 173 Q C -1.431 174.651 176.000 0.136 0.000 1.103 173 Q CA -1.044 54.815 55.803 0.093 0.000 0.813 173 Q CB 2.037 30.748 28.738 -0.045 0.000 1.444 173 Q HN 0.618 nan 8.270 nan 0.000 0.443 174 I N 1.858 122.433 120.570 0.008 0.000 2.496 174 I HA 0.258 4.499 4.170 0.117 0.000 0.285 174 I C 0.435 176.380 176.117 -0.287 0.000 1.080 174 I CA -0.361 60.827 61.300 -0.186 0.000 1.404 174 I CB 1.136 38.831 38.000 -0.509 0.000 1.403 174 I HN 0.773 nan 8.210 nan 0.000 0.539 175 A N 8.603 131.244 122.820 -0.298 0.000 2.520 175 A HA 0.279 4.669 4.320 0.117 0.000 0.235 175 A C -2.268 175.111 177.584 -0.342 0.000 1.065 175 A CA -0.808 51.029 52.037 -0.334 0.000 0.764 175 A CB -0.642 18.270 19.000 -0.147 0.000 1.002 175 A HN 0.449 nan 8.150 nan 0.000 0.502 176 P HA 0.172 nan 4.420 nan 0.000 0.271 176 P C -0.261 177.030 177.300 -0.015 0.000 1.218 176 P CA -0.116 62.830 63.100 -0.256 0.000 0.780 176 P CB 0.261 31.746 31.700 -0.357 0.000 0.901 177 I N 3.076 123.694 120.570 0.080 0.000 2.821 177 I HA -0.091 4.149 4.170 0.117 0.000 0.294 177 I C 0.666 176.889 176.117 0.176 0.000 1.210 177 I CA 0.903 62.246 61.300 0.072 0.000 1.430 177 I CB -0.595 37.394 38.000 -0.019 0.000 1.356 177 I HN 0.335 nan 8.210 nan 0.000 0.563 178 F N 3.601 123.608 119.950 0.095 0.000 2.814 178 F HA 0.514 5.104 4.527 0.105 0.000 0.353 178 F C 0.287 176.127 175.800 0.068 0.000 1.177 178 F CA -1.696 56.389 58.000 0.141 0.000 1.036 178 F CB 0.078 39.256 39.000 0.297 0.000 1.455 178 F HN 0.321 nan 8.300 nan 0.000 0.520 179 D N 0.140 120.714 120.400 0.289 0.000 2.886 179 D HA -0.203 4.507 4.640 0.117 0.000 0.221 179 D C 0.091 176.359 176.300 -0.052 0.000 1.227 179 D CA 0.362 54.426 54.000 0.107 0.000 0.746 179 D CB -0.919 39.960 40.800 0.133 0.000 0.935 179 D HN 0.736 nan 8.370 nan 0.000 0.399 180 C N 0.741 120.020 119.300 -0.036 0.000 2.688 180 C HA 0.396 4.926 4.460 0.117 0.000 0.297 180 C C 2.358 177.302 174.990 -0.077 0.000 1.308 180 C CA -0.067 58.895 59.018 -0.092 0.000 1.726 180 C CB -0.443 27.251 27.740 -0.077 0.000 1.982 180 C HN 0.665 nan 8.230 nan 0.000 0.604 181 G N 0.647 109.419 108.800 -0.048 0.000 2.471 181 G HA2 -0.129 3.901 3.960 0.117 0.000 0.219 181 G HA3 -0.129 3.901 3.960 0.117 0.000 0.219 181 G C 1.415 176.272 174.900 -0.071 0.000 1.125 181 G CA 0.699 45.785 45.100 -0.023 0.000 0.775 181 G HN 0.551 nan 8.290 nan 0.000 0.548 182 S N -0.304 115.265 115.700 -0.219 0.000 2.743 182 S HA 0.230 4.771 4.470 0.117 0.000 0.230 182 S C 0.351 174.626 174.600 -0.543 0.000 0.950 182 S CA -0.481 57.390 58.200 -0.549 0.000 0.976 182 S CB -0.304 62.379 63.200 -0.862 0.000 0.779 182 S HN 0.348 nan 8.310 nan 0.000 0.487 183 C N 0.559 119.715 119.300 -0.240 0.000 2.486 183 C HA 0.543 5.073 4.460 0.117 0.000 0.348 183 C C 0.930 175.868 174.990 -0.086 0.000 1.203 183 C CA -1.002 57.896 59.018 -0.199 0.000 1.911 183 C CB 0.456 28.091 27.740 -0.175 0.000 2.340 183 C HN 0.639 nan 8.230 nan 0.000 0.511 184 L N 1.111 122.230 121.223 -0.175 0.000 3.717 184 L HA -0.214 4.197 4.340 0.117 0.000 0.411 184 L C -0.610 176.422 176.870 0.269 0.000 1.233 184 L CA 0.168 55.000 54.840 -0.013 0.000 0.917 184 L CB -2.377 39.748 42.059 0.110 0.000 1.902 184 L HN 1.028 nan 8.230 nan 0.000 0.894 185 Y N -4.215 116.238 120.300 0.254 0.000 3.018 185 Y HA -0.203 4.420 4.550 0.122 0.000 0.181 185 Y C -0.989 175.116 175.900 0.342 0.000 1.542 185 Y CA 0.059 58.358 58.100 0.333 0.000 0.975 185 Y CB -1.673 37.019 38.460 0.387 0.000 1.379 185 Y HN 0.239 nan 8.280 nan 0.000 0.423 186 P HA -0.233 nan 4.420 nan 0.000 0.219 186 P C 1.481 178.961 177.300 0.300 0.000 1.146 186 P CA 1.949 65.248 63.100 0.331 0.000 0.808 186 P CB 0.206 32.077 31.700 0.285 0.000 0.779 187 Q N -0.623 119.356 119.800 0.298 0.000 2.403 187 Q HA 0.141 4.551 4.340 0.117 0.000 0.203 187 Q C 0.528 176.634 176.000 0.176 0.000 0.932 187 Q CA 0.166 56.095 55.803 0.209 0.000 0.945 187 Q CB -0.730 28.107 28.738 0.164 0.000 1.045 187 Q HN 0.062 nan 8.270 nan 0.000 0.511 188 A N 2.262 125.215 122.820 0.222 0.000 2.475 188 A HA 0.134 4.524 4.320 0.117 0.000 0.293 188 A C -0.251 177.360 177.584 0.046 0.000 1.252 188 A CA -0.381 51.692 52.037 0.061 0.000 0.920 188 A CB -0.153 18.786 19.000 -0.101 0.000 1.125 188 A HN 0.133 nan 8.150 nan 0.000 0.528 189 D N 1.383 121.777 120.400 -0.009 0.000 2.319 189 D HA -0.036 4.675 4.640 0.117 0.000 0.235 189 D C 0.639 176.910 176.300 -0.047 0.000 1.304 189 D CA 0.152 54.147 54.000 -0.009 0.000 0.894 189 D CB 0.569 41.353 40.800 -0.026 0.000 1.183 189 D HN 0.548 nan 8.370 nan 0.000 0.472 190 D N -0.416 119.972 120.400 -0.019 0.000 2.224 190 D HA -0.076 4.634 4.640 0.117 0.000 0.205 190 D C 2.004 178.255 176.300 -0.082 0.000 0.965 190 D CA 0.325 54.300 54.000 -0.041 0.000 0.852 190 D CB 0.052 40.845 40.800 -0.011 0.000 0.947 190 D HN 0.038 nan 8.370 nan 0.000 0.494 191 V N 0.304 120.180 119.914 -0.064 0.000 2.237 191 V HA -0.219 3.971 4.120 0.117 0.000 0.245 191 V C 2.577 178.610 176.094 -0.102 0.000 1.046 191 V CA 1.118 63.380 62.300 -0.063 0.000 1.007 191 V CB -0.392 31.409 31.823 -0.037 0.000 0.638 191 V HN 0.054 nan 8.190 nan 0.000 0.445 192 V N -0.899 118.941 119.914 -0.123 0.000 2.282 192 V HA -0.372 3.818 4.120 0.117 0.000 0.249 192 V C 2.546 178.446 176.094 -0.323 0.000 1.057 192 V CA 2.473 64.669 62.300 -0.174 0.000 1.032 192 V CB -0.821 30.906 31.823 -0.161 0.000 0.645 192 V HN 0.688 nan 8.190 nan 0.000 0.447 193 C N -0.852 118.157 119.300 -0.485 0.000 2.413 193 C HA -0.215 4.315 4.460 0.117 0.000 0.276 193 C C 2.873 177.704 174.990 -0.266 0.000 1.236 193 C CA 1.598 60.212 59.018 -0.675 0.000 1.735 193 C CB -0.939 26.451 27.740 -0.584 0.000 2.031 193 C HN 0.638 nan 8.230 nan 0.000 0.474 194 Q N 1.510 121.214 119.800 -0.160 0.000 2.084 194 Q HA -0.183 4.227 4.340 0.117 0.000 0.202 194 Q C 2.164 178.129 176.000 -0.058 0.000 0.978 194 Q CA 1.967 57.724 55.803 -0.076 0.000 0.844 194 Q CB -0.496 28.209 28.738 -0.055 0.000 0.898 194 Q HN 0.689 nan 8.270 nan 0.000 0.426 195 K N -0.979 119.378 120.400 -0.072 0.000 2.032 195 K HA -0.120 4.271 4.320 0.117 0.000 0.209 195 K C 1.785 178.372 176.600 -0.022 0.000 1.048 195 K CA 1.627 57.890 56.287 -0.041 0.000 0.927 195 K CB -0.094 32.383 32.500 -0.039 0.000 0.712 195 K HN 0.164 nan 8.250 nan 0.000 0.441 196 V N 1.447 121.342 119.914 -0.031 0.000 2.453 196 V HA -0.183 4.007 4.120 0.117 0.000 0.247 196 V C 2.179 178.299 176.094 0.045 0.000 1.048 196 V CA 1.353 63.670 62.300 0.028 0.000 1.049 196 V CB -0.284 31.606 31.823 0.112 0.000 0.672 196 V HN 0.304 nan 8.190 nan 0.000 0.457 197 L N -0.404 120.847 121.223 0.047 0.000 2.291 197 L HA -0.060 4.350 4.340 0.117 0.000 0.214 197 L C 2.318 179.197 176.870 0.015 0.000 1.120 197 L CA 1.098 55.960 54.840 0.037 0.000 0.799 197 L CB -0.334 41.749 42.059 0.041 0.000 0.925 197 L HN 0.256 nan 8.230 nan 0.000 0.446 198 S N -1.174 114.530 115.700 0.006 0.000 2.486 198 S HA 0.123 4.664 4.470 0.117 0.000 0.220 198 S C 0.546 175.150 174.600 0.006 0.000 1.011 198 S CA 0.098 58.299 58.200 0.003 0.000 0.921 198 S CB 0.089 63.287 63.200 -0.003 0.000 0.785 198 S HN 0.369 nan 8.310 nan 0.000 0.517 199 N N 1.143 119.849 118.700 0.009 0.000 2.491 199 N HA 0.298 5.108 4.740 0.117 0.000 0.274 199 N C 0.152 175.673 175.510 0.018 0.000 1.023 199 N CA -0.231 52.827 53.050 0.013 0.000 0.902 199 N CB 2.000 40.496 38.487 0.015 0.000 1.267 199 N HN 0.023 nan 8.380 nan 0.000 0.503 200 I N 2.015 122.595 120.570 0.017 0.000 2.286 200 I HA -0.220 4.020 4.170 0.117 0.000 0.248 200 I C 1.323 177.459 176.117 0.031 0.000 1.115 200 I CA 1.764 63.077 61.300 0.021 0.000 1.392 200 I CB 0.118 38.130 38.000 0.019 0.000 1.065 200 I HN 0.382 nan 8.210 nan 0.000 0.418 201 D N 0.342 120.761 120.400 0.032 0.000 2.104 201 D HA -0.226 4.485 4.640 0.117 0.000 0.194 201 D C 2.125 178.459 176.300 0.057 0.000 0.994 201 D CA 1.281 55.307 54.000 0.044 0.000 0.830 201 D CB -0.231 40.593 40.800 0.040 0.000 0.959 201 D HN 0.344 nan 8.370 nan 0.000 0.452 202 E N 0.334 120.565 120.200 0.051 0.000 2.110 202 E HA -0.107 4.313 4.350 0.117 0.000 0.193 202 E C 2.075 178.691 176.600 0.027 0.000 0.988 202 E CA 0.345 56.780 56.400 0.059 0.000 0.804 202 E CB -0.341 29.388 29.700 0.048 0.000 0.745 202 E HN 0.305 nan 8.360 nan 0.000 0.458 203 L N 0.356 121.585 121.223 0.011 0.000 1.976 203 L HA -0.214 4.196 4.340 0.117 0.000 0.209 203 L C 1.756 178.606 176.870 -0.034 0.000 1.071 203 L CA 1.648 56.472 54.840 -0.027 0.000 0.746 203 L CB -0.380 41.669 42.059 -0.017 0.000 0.890 203 L HN 0.125 nan 8.230 nan 0.000 0.432 204 N N 0.469 119.189 118.700 0.033 0.000 2.205 204 N HA -0.180 4.630 4.740 0.117 0.000 0.186 204 N C 1.766 177.350 175.510 0.123 0.000 1.015 204 N CA 1.403 54.524 53.050 0.118 0.000 0.862 204 N CB -0.435 38.175 38.487 0.205 0.000 0.986 204 N HN 0.555 nan 8.380 nan 0.000 0.429 205 A N 1.023 123.884 122.820 0.068 0.000 1.933 205 A HA -0.082 4.308 4.320 0.117 0.000 0.218 205 A C 2.133 179.566 177.584 -0.252 0.000 1.175 205 A CA 1.215 53.288 52.037 0.060 0.000 0.628 205 A CB -0.332 18.773 19.000 0.175 0.000 0.814 205 A HN 0.191 nan 8.150 nan 0.000 0.444 206 R N -0.690 119.596 120.500 -0.357 0.000 2.313 206 R HA 0.198 4.609 4.340 0.117 0.000 0.199 206 R C 1.161 177.329 176.300 -0.220 0.000 0.958 206 R CA 0.306 56.107 56.100 -0.499 0.000 1.047 206 R CB 0.038 30.157 30.300 -0.302 0.000 0.955 206 R HN 0.488 nan 8.270 nan 0.000 0.481 207 I N -1.788 118.653 120.570 -0.216 0.000 3.132 207 I HA -0.033 4.208 4.170 0.117 0.000 0.255 207 I C 1.236 177.188 176.117 -0.276 0.000 1.118 207 I CA 1.075 62.196 61.300 -0.299 0.000 1.463 207 I CB -0.703 36.968 38.000 -0.548 0.000 1.356 207 I HN 0.060 nan 8.210 nan 0.000 0.463 208 Y N 1.605 121.896 120.300 -0.015 0.000 2.269 208 Y HA 0.024 4.645 4.550 0.119 0.000 0.294 208 Y C 2.211 178.165 175.900 0.090 0.000 1.120 208 Y CA 1.227 59.328 58.100 0.000 0.000 1.159 208 Y CB -0.572 37.825 38.460 -0.105 0.000 1.024 208 Y HN 0.258 nan 8.280 nan 0.000 0.532 209 N N -1.022 117.831 118.700 0.255 0.000 2.415 209 N HA 0.144 4.954 4.740 0.117 0.000 0.174 209 N C -0.732 175.034 175.510 0.426 0.000 1.048 209 N CA 0.388 53.629 53.050 0.319 0.000 0.895 209 N CB 0.459 39.171 38.487 0.376 0.000 1.036 209 N HN 0.255 nan 8.380 nan 0.000 0.449 210 F N -2.104 117.936 119.950 0.150 0.000 2.769 210 F HA 0.470 5.063 4.527 0.109 0.000 0.313 210 F C -3.237 172.666 175.800 0.172 0.000 1.146 210 F CA -2.233 55.852 58.000 0.141 0.000 0.934 210 F CB 0.674 39.726 39.000 0.088 0.000 1.283 210 F HN -0.269 nan 8.300 nan 0.000 0.443 211 P HA 0.154 nan 4.420 nan 0.000 0.270 211 P C -1.562 175.960 177.300 0.370 0.000 1.223 211 P CA 0.074 63.375 63.100 0.335 0.000 0.785 211 P CB 1.180 33.050 31.700 0.282 0.000 0.923 212 Q N -0.105 119.893 119.800 0.329 0.000 2.348 212 Q HA 0.393 4.803 4.340 0.117 0.000 0.271 212 Q C 0.062 176.117 176.000 0.092 0.000 1.067 212 Q CA -0.864 55.054 55.803 0.191 0.000 0.839 212 Q CB 1.884 30.697 28.738 0.125 0.000 1.354 212 Q HN 0.427 nan 8.270 nan 0.000 0.447 213 S N 0.521 116.016 115.700 -0.342 0.000 2.579 213 S HA 0.033 4.573 4.470 0.117 0.000 0.275 213 S C 0.823 175.383 174.600 -0.066 0.000 1.345 213 S CA -0.277 57.737 58.200 -0.310 0.000 1.031 213 S CB 0.377 63.169 63.200 -0.680 0.000 0.892 213 S HN 0.644 nan 8.310 nan 0.000 0.529 214 I N 3.951 124.528 120.570 0.012 0.000 3.111 214 I HA 0.215 4.456 4.170 0.117 0.000 0.272 214 I C 0.274 176.430 176.117 0.065 0.000 1.268 214 I CA 0.535 61.882 61.300 0.079 0.000 1.467 214 I CB -0.180 37.903 38.000 0.138 0.000 1.087 214 I HN 0.603 nan 8.210 nan 0.000 0.467 215 L N 1.912 123.150 121.223 0.025 0.000 2.456 215 L HA 0.135 4.546 4.340 0.117 0.000 0.272 215 L C 0.291 177.187 176.870 0.042 0.000 1.189 215 L CA 0.299 55.171 54.840 0.053 0.000 0.846 215 L CB 0.034 42.121 42.059 0.047 0.000 1.111 215 L HN 0.024 nan 8.230 nan 0.000 0.475 216 K N 1.638 122.080 120.400 0.070 0.000 2.207 216 K HA 0.280 4.670 4.320 0.117 0.000 0.255 216 K C -0.698 175.952 176.600 0.084 0.000 0.941 216 K CA -0.921 55.408 56.287 0.070 0.000 0.825 216 K CB 1.623 34.165 32.500 0.070 0.000 1.119 216 K HN 0.581 nan 8.250 nan 0.000 0.430 217 D N 0.383 120.838 120.400 0.092 0.000 2.398 217 D HA -0.016 4.694 4.640 0.117 0.000 0.264 217 D C 0.245 176.597 176.300 0.087 0.000 1.263 217 D CA -0.129 53.937 54.000 0.110 0.000 1.037 217 D CB 0.436 41.313 40.800 0.128 0.000 1.101 217 D HN 0.309 nan 8.370 nan 0.000 0.551 218 D N -1.746 118.703 120.400 0.082 0.000 2.363 218 D HA -0.031 4.679 4.640 0.117 0.000 0.220 218 D C 0.251 176.582 176.300 0.051 0.000 0.994 218 D CA 0.466 54.504 54.000 0.062 0.000 0.890 218 D CB -0.433 40.401 40.800 0.057 0.000 0.906 218 D HN 0.379 nan 8.370 nan 0.000 0.530 219 N N 0.915 119.647 118.700 0.054 0.000 2.276 219 N HA 0.000 4.811 4.740 0.117 0.000 0.212 219 N C -0.555 174.981 175.510 0.044 0.000 1.127 219 N CA -0.057 53.020 53.050 0.045 0.000 0.834 219 N CB 0.522 39.037 38.487 0.046 0.000 1.014 219 N HN -0.104 nan 8.380 nan 0.000 0.491 220 D N -0.307 120.122 120.400 0.048 0.000 2.945 220 D HA -0.202 4.508 4.640 0.117 0.000 0.225 220 D C -0.071 176.258 176.300 0.049 0.000 1.158 220 D CA 1.059 55.087 54.000 0.046 0.000 0.805 220 D CB -1.051 39.770 40.800 0.036 0.000 1.098 220 D HN 0.377 nan 8.370 nan 0.000 0.426 221 K N 1.199 121.633 120.400 0.056 0.000 2.235 221 K HA 0.317 4.708 4.320 0.117 0.000 0.266 221 K C 0.012 176.649 176.600 0.063 0.000 0.980 221 K CA -0.621 55.702 56.287 0.059 0.000 0.849 221 K CB 1.028 33.568 32.500 0.065 0.000 1.098 221 K HN -0.150 nan 8.250 nan 0.000 0.445 222 K N 3.570 124.003 120.400 0.055 0.000 2.550 222 K HA -0.013 4.377 4.320 0.117 0.000 0.280 222 K C -0.116 176.510 176.600 0.044 0.000 0.987 222 K CA 0.401 56.715 56.287 0.044 0.000 1.048 222 K CB 0.265 32.791 32.500 0.045 0.000 0.879 222 K HN 0.583 nan 8.250 nan 0.000 0.491 223 I N 3.620 124.193 120.570 0.004 0.000 2.379 223 I HA -0.059 4.181 4.170 0.117 0.000 0.290 223 I C 0.761 176.842 176.117 -0.060 0.000 1.063 223 I CA -0.172 61.132 61.300 0.007 0.000 1.351 223 I CB 0.350 38.312 38.000 -0.064 0.000 1.410 223 I HN 0.549 nan 8.210 nan 0.000 0.505 224 N N 6.077 124.822 118.700 0.075 0.000 2.470 224 N HA 0.004 4.814 4.740 0.117 0.000 0.268 224 N C 0.645 176.265 175.510 0.184 0.000 1.136 224 N CA 0.109 53.232 53.050 0.122 0.000 0.961 224 N CB 0.805 39.417 38.487 0.209 0.000 1.067 224 N HN 0.362 nan 8.380 nan 0.000 0.468 225 Y N 3.490 123.924 120.300 0.222 0.000 2.053 225 Y HA -0.296 4.320 4.550 0.110 0.000 0.277 225 Y C 2.059 178.134 175.900 0.292 0.000 1.159 225 Y CA 1.907 60.147 58.100 0.233 0.000 1.125 225 Y CB -0.847 37.667 38.460 0.090 0.000 0.969 225 Y HN 0.695 nan 8.280 nan 0.000 0.492 226 Y N 1.068 121.565 120.300 0.327 0.000 2.128 226 Y HA -0.304 4.316 4.550 0.116 0.000 0.284 226 Y C 2.127 178.173 175.900 0.242 0.000 1.154 226 Y CA 1.970 60.225 58.100 0.257 0.000 1.149 226 Y CB -0.386 38.230 38.460 0.262 0.000 0.976 226 Y HN 0.137 nan 8.280 nan 0.000 0.505 227 D N -0.306 120.363 120.400 0.448 0.000 2.084 227 D HA -0.226 4.484 4.640 0.117 0.000 0.194 227 D C 2.005 178.419 176.300 0.191 0.000 0.990 227 D CA 1.663 55.849 54.000 0.311 0.000 0.826 227 D CB -1.025 39.944 40.800 0.283 0.000 0.971 227 D HN 0.423 nan 8.370 nan 0.000 0.453 228 F N 1.948 121.973 119.950 0.125 0.000 2.046 228 F HA -0.197 4.403 4.527 0.122 0.000 0.297 228 F C 1.852 177.677 175.800 0.041 0.000 1.123 228 F CA 1.199 59.253 58.000 0.090 0.000 1.199 228 F CB -0.107 38.976 39.000 0.138 0.000 0.972 228 F HN -0.024 nan 8.300 nan 0.000 0.474 229 L N 0.456 121.863 121.223 0.305 0.000 2.558 229 L HA 0.171 4.582 4.340 0.117 0.000 0.225 229 L C 1.687 178.507 176.870 -0.083 0.000 1.128 229 L CA 1.691 56.621 54.840 0.150 0.000 0.868 229 L CB -2.325 40.024 42.059 0.485 0.000 1.006 229 L HN 0.390 nan 8.230 nan 0.000 0.454 230 T N -4.053 110.403 114.554 -0.164 0.000 3.065 230 T HA 0.097 4.517 4.350 0.117 0.000 0.252 230 T C 1.445 176.034 174.700 -0.184 0.000 1.099 230 T CA 0.528 62.492 62.100 -0.227 0.000 1.063 230 T CB 0.009 68.641 68.868 -0.394 0.000 0.948 230 T HN 0.547 nan 8.240 nan 0.000 0.506 231 Q N 0.465 120.141 119.800 -0.207 0.000 2.280 231 Q HA 0.211 4.622 4.340 0.117 0.000 0.244 231 Q C 0.777 176.598 176.000 -0.299 0.000 0.847 231 Q CA -0.053 55.633 55.803 -0.194 0.000 0.945 231 Q CB 0.675 29.344 28.738 -0.114 0.000 1.115 231 Q HN 0.413 nan 8.270 nan 0.000 0.513 232 T N 1.316 115.558 114.554 -0.519 0.000 2.946 232 T HA 0.017 4.437 4.350 0.117 0.000 0.311 232 T C 0.682 175.151 174.700 -0.384 0.000 1.063 232 T CA 0.184 61.899 62.100 -0.641 0.000 1.139 232 T CB 0.306 68.488 68.868 -1.143 0.000 0.994 232 T HN 0.147 nan 8.240 nan 0.000 0.547 233 N N 3.469 121.990 118.700 -0.299 0.000 2.214 233 N HA 0.040 4.851 4.740 0.117 0.000 0.214 233 N C 0.062 175.441 175.510 -0.219 0.000 1.132 233 N CA -0.201 52.719 53.050 -0.217 0.000 0.856 233 N CB -0.004 38.393 38.487 -0.150 0.000 1.020 233 N HN 0.562 nan 8.380 nan 0.000 0.509 234 N N 2.237 120.764 118.700 -0.288 0.000 2.438 234 N HA -0.036 4.775 4.740 0.117 0.000 0.267 234 N C 1.053 176.351 175.510 -0.354 0.000 1.222 234 N CA 0.246 53.111 53.050 -0.309 0.000 0.930 234 N CB 1.036 39.284 38.487 -0.398 0.000 1.083 234 N HN 0.094 nan 8.380 nan 0.000 0.476 235 K N 3.533 123.777 120.400 -0.261 0.000 2.025 235 K HA -0.137 4.254 4.320 0.117 0.000 0.207 235 K C 0.472 176.906 176.600 -0.276 0.000 1.049 235 K CA 1.184 57.340 56.287 -0.219 0.000 0.933 235 K CB 0.139 32.556 32.500 -0.138 0.000 0.714 235 K HN 0.568 nan 8.250 nan 0.000 0.438 236 D N 0.797 120.997 120.400 -0.334 0.000 2.133 236 D HA -0.226 4.484 4.640 0.117 0.000 0.192 236 D C 2.058 177.995 176.300 -0.605 0.000 1.001 236 D CA 1.260 55.034 54.000 -0.376 0.000 0.844 236 D CB -0.702 39.899 40.800 -0.332 0.000 0.944 236 D HN 0.301 nan 8.370 nan 0.000 0.447 237 C N 0.704 119.330 119.300 -1.123 0.000 2.436 237 C HA -0.091 4.439 4.460 0.117 0.000 0.277 237 C C 2.956 177.733 174.990 -0.356 0.000 1.241 237 C CA 0.369 58.810 59.018 -0.961 0.000 1.721 237 C CB -1.262 25.718 27.740 -1.266 0.000 2.043 237 C HN 0.287 nan 8.230 nan 0.000 0.472 238 L N 0.622 121.653 121.223 -0.320 0.000 2.046 238 L HA -0.122 4.288 4.340 0.117 0.000 0.208 238 L C 2.437 179.244 176.870 -0.107 0.000 1.077 238 L CA 1.966 56.701 54.840 -0.174 0.000 0.747 238 L CB -0.867 41.082 42.059 -0.183 0.000 0.896 238 L HN 0.357 nan 8.230 nan 0.000 0.432 239 D N 0.215 120.539 120.400 -0.127 0.000 2.103 239 D HA -0.225 4.486 4.640 0.117 0.000 0.190 239 D C 2.208 178.499 176.300 -0.014 0.000 0.997 239 D CA 1.751 55.713 54.000 -0.063 0.000 0.833 239 D CB -0.134 40.627 40.800 -0.065 0.000 0.961 239 D HN 0.306 nan 8.370 nan 0.000 0.447 240 A N 0.658 123.471 122.820 -0.012 0.000 1.917 240 A HA -0.184 4.206 4.320 0.117 0.000 0.219 240 A C 2.400 180.020 177.584 0.061 0.000 1.182 240 A CA 1.248 53.317 52.037 0.054 0.000 0.633 240 A CB -0.977 18.102 19.000 0.131 0.000 0.819 240 A HN 0.340 nan 8.150 nan 0.000 0.448 241 L N -0.689 120.568 121.223 0.057 0.000 2.043 241 L HA -0.219 4.192 4.340 0.117 0.000 0.212 241 L C 2.545 179.496 176.870 0.136 0.000 1.075 241 L CA 1.618 56.519 54.840 0.101 0.000 0.752 241 L CB -0.289 41.825 42.059 0.091 0.000 0.891 241 L HN 0.460 nan 8.230 nan 0.000 0.432 242 L N -1.029 120.259 121.223 0.109 0.000 2.056 242 L HA -0.219 4.191 4.340 0.117 0.000 0.207 242 L C 2.802 179.738 176.870 0.110 0.000 1.078 242 L CA 1.089 56.010 54.840 0.135 0.000 0.749 242 L CB -0.508 41.594 42.059 0.072 0.000 0.901 242 L HN 0.232 nan 8.230 nan 0.000 0.433 243 R N 0.025 120.567 120.500 0.071 0.000 2.088 243 R HA -0.169 4.242 4.340 0.117 0.000 0.232 243 R C 2.237 178.563 176.300 0.043 0.000 1.136 243 R CA 1.403 57.534 56.100 0.052 0.000 0.926 243 R CB -0.461 29.863 30.300 0.040 0.000 0.837 243 R HN 0.205 nan 8.270 nan 0.000 0.429 244 I N 0.133 120.725 120.570 0.037 0.000 2.179 244 I HA -0.293 3.947 4.170 0.117 0.000 0.242 244 I C 2.302 178.402 176.117 -0.028 0.000 1.088 244 I CA 1.263 62.561 61.300 -0.003 0.000 1.357 244 I CB -1.340 36.655 38.000 -0.009 0.000 1.051 244 I HN 0.195 nan 8.210 nan 0.000 0.409 245 Y N 2.750 122.978 120.300 -0.121 0.000 2.062 245 Y HA -0.242 4.378 4.550 0.117 0.000 0.276 245 Y C -0.373 175.407 175.900 -0.199 0.000 1.189 245 Y CA 2.513 60.470 58.100 -0.239 0.000 1.130 245 Y CB -1.780 36.351 38.460 -0.548 0.000 0.959 245 Y HN 0.165 nan 8.280 nan 0.000 0.499 246 P HA -0.115 nan 4.420 nan 0.000 0.222 246 P C 0.824 178.044 177.300 -0.133 0.000 1.147 246 P CA 1.778 64.853 63.100 -0.042 0.000 0.790 246 P CB -0.055 31.670 31.700 0.040 0.000 0.780 247 R N -0.804 119.616 120.500 -0.133 0.000 2.313 247 R HA 0.163 4.574 4.340 0.117 0.000 0.199 247 R C 0.409 176.610 176.300 -0.165 0.000 0.958 247 R CA 0.003 56.032 56.100 -0.119 0.000 1.047 247 R CB -0.339 29.912 30.300 -0.081 0.000 0.955 247 R HN 0.260 nan 8.270 nan 0.000 0.481 248 I N 1.893 122.306 120.570 -0.262 0.000 2.281 248 I HA 0.009 4.249 4.170 0.117 0.000 0.293 248 I C -0.133 175.843 176.117 -0.236 0.000 1.085 248 I CA -0.220 60.916 61.300 -0.274 0.000 1.257 248 I CB 0.568 38.336 38.000 -0.387 0.000 1.430 248 I HN -0.146 nan 8.210 nan 0.000 0.489 249 D N 7.627 127.928 120.400 -0.166 0.000 2.467 249 D HA 0.151 4.862 4.640 0.117 0.000 0.220 249 D C 0.948 177.168 176.300 -0.134 0.000 1.103 249 D CA -0.403 53.521 54.000 -0.126 0.000 0.886 249 D CB 1.019 41.768 40.800 -0.085 0.000 1.025 249 D HN 0.341 nan 8.370 nan 0.000 0.514 250 M N 2.803 122.316 119.600 -0.145 0.000 2.229 250 M HA -0.124 4.427 4.480 0.117 0.000 0.264 250 M C 1.608 177.828 176.300 -0.132 0.000 1.063 250 M CA 0.859 56.039 55.300 -0.201 0.000 1.114 250 M CB -1.106 31.409 32.600 -0.142 0.000 1.387 250 M HN 0.382 nan 8.290 nan 0.000 0.420 251 N N 0.973 119.664 118.700 -0.014 0.000 2.120 251 N HA -0.201 4.610 4.740 0.117 0.000 0.188 251 N C 1.583 177.117 175.510 0.040 0.000 1.024 251 N CA 1.560 54.646 53.050 0.059 0.000 0.852 251 N CB -0.007 38.501 38.487 0.035 0.000 1.003 251 N HN 0.218 nan 8.380 nan 0.000 0.424 252 K N 0.301 120.693 120.400 -0.012 0.000 2.097 252 K HA 0.055 4.446 4.320 0.117 0.000 0.205 252 K C 1.770 178.361 176.600 -0.014 0.000 1.050 252 K CA 1.138 57.421 56.287 -0.008 0.000 0.938 252 K CB -0.265 32.218 32.500 -0.029 0.000 0.718 252 K HN 0.280 nan 8.250 nan 0.000 0.442 253 I N 0.088 120.607 120.570 -0.085 0.000 2.252 253 I HA -0.227 4.013 4.170 0.117 0.000 0.245 253 I C 1.813 177.901 176.117 -0.049 0.000 1.102 253 I CA 1.346 62.576 61.300 -0.117 0.000 1.385 253 I CB -0.290 37.573 38.000 -0.227 0.000 1.064 253 I HN 0.321 nan 8.210 nan 0.000 0.414 254 H N -1.062 118.062 119.070 0.091 0.000 2.421 254 H HA -0.139 4.487 4.556 0.117 0.000 0.298 254 H C 2.517 177.970 175.328 0.209 0.000 1.087 254 H CA 1.329 57.509 56.048 0.220 0.000 1.330 254 H CB 0.119 29.972 29.762 0.152 0.000 1.388 254 H HN 0.178 nan 8.280 nan 0.000 0.526 255 S N -0.016 115.809 115.700 0.209 0.000 2.371 255 S HA -0.082 4.458 4.470 0.117 0.000 0.224 255 S C 2.107 176.781 174.600 0.124 0.000 1.029 255 S CA 0.579 58.866 58.200 0.146 0.000 0.978 255 S CB -0.154 63.102 63.200 0.092 0.000 0.833 255 S HN 0.301 nan 8.310 nan 0.000 0.466 256 I N 1.243 121.870 120.570 0.096 0.000 2.185 256 I HA -0.247 3.993 4.170 0.117 0.000 0.246 256 I C 2.017 178.186 176.117 0.087 0.000 1.088 256 I CA 1.414 62.759 61.300 0.075 0.000 1.347 256 I CB -0.367 37.657 38.000 0.040 0.000 1.041 256 I HN 0.359 nan 8.210 nan 0.000 0.415 257 I N 0.127 120.750 120.570 0.087 0.000 2.233 257 I HA -0.255 3.986 4.170 0.117 0.000 0.243 257 I C 2.130 178.293 176.117 0.077 0.000 1.093 257 I CA 1.181 62.502 61.300 0.034 0.000 1.380 257 I CB -0.446 37.441 38.000 -0.188 0.000 1.067 257 I HN 0.170 nan 8.210 nan 0.000 0.413 258 D N 0.963 121.462 120.400 0.165 0.000 2.158 258 D HA -0.184 4.527 4.640 0.117 0.000 0.197 258 D C 1.639 177.991 176.300 0.088 0.000 0.995 258 D CA 1.242 55.336 54.000 0.156 0.000 0.846 258 D CB -0.331 40.564 40.800 0.159 0.000 0.941 258 D HN 0.333 nan 8.370 nan 0.000 0.456 259 N N -0.006 118.746 118.700 0.087 0.000 2.336 259 N HA -0.025 4.785 4.740 0.117 0.000 0.189 259 N C -0.148 175.398 175.510 0.059 0.000 1.113 259 N CA 0.185 53.273 53.050 0.064 0.000 0.858 259 N CB 0.457 38.990 38.487 0.075 0.000 0.970 259 N HN 0.054 nan 8.380 nan 0.000 0.471 260 T N 3.536 118.146 114.554 0.092 0.000 2.867 260 T HA 0.124 4.545 4.350 0.117 0.000 0.297 260 T C -2.282 172.385 174.700 -0.055 0.000 0.989 260 T CA -0.706 61.448 62.100 0.090 0.000 1.159 260 T CB 1.051 70.030 68.868 0.184 0.000 0.928 260 T HN 0.087 nan 8.240 nan 0.000 0.538 261 P HA 0.291 nan 4.420 nan 0.000 0.272 261 P C 0.437 177.614 177.300 -0.205 0.000 1.223 261 P CA -0.332 62.496 63.100 -0.453 0.000 0.784 261 P CB 0.178 31.392 31.700 -0.810 0.000 0.923 262 F N -3.748 116.225 119.950 0.038 0.000 2.574 262 F HA -0.291 4.308 4.527 0.120 0.000 0.630 262 F C 1.008 176.776 175.800 -0.054 0.000 0.496 262 F CA 0.813 58.867 58.000 0.089 0.000 0.836 262 F CB -1.996 37.166 39.000 0.271 0.000 1.679 262 F HN 0.276 nan 8.300 nan 0.000 0.260 263 M N 2.644 122.211 119.600 -0.054 0.000 2.246 263 M HA 0.223 4.774 4.480 0.117 0.000 0.327 263 M C 0.897 177.086 176.300 -0.186 0.000 1.090 263 M CA 0.741 55.786 55.300 -0.424 0.000 1.087 263 M CB 0.632 33.029 32.600 -0.339 0.000 1.587 263 M HN 0.380 nan 8.290 nan 0.000 0.444 264 S N 3.264 118.853 115.700 -0.184 0.000 2.614 264 S HA 0.158 4.698 4.470 0.117 0.000 0.265 264 S C 0.671 175.275 174.600 0.006 0.000 1.303 264 S CA -0.654 57.515 58.200 -0.052 0.000 1.000 264 S CB 0.980 64.164 63.200 -0.027 0.000 0.935 264 S HN 0.789 nan 8.310 nan 0.000 0.551 265 E N 0.272 120.483 120.200 0.018 0.000 2.107 265 E HA -0.068 4.352 4.350 0.117 0.000 0.191 265 E C 1.774 178.408 176.600 0.057 0.000 0.982 265 E CA 0.583 57.007 56.400 0.039 0.000 0.809 265 E CB -0.401 29.315 29.700 0.028 0.000 0.756 265 E HN 0.677 nan 8.360 nan 0.000 0.459 266 I N 0.924 121.521 120.570 0.045 0.000 2.286 266 I HA -0.235 4.005 4.170 0.117 0.000 0.248 266 I C 2.195 178.349 176.117 0.062 0.000 1.115 266 I CA 1.459 62.783 61.300 0.040 0.000 1.392 266 I CB -0.437 37.568 38.000 0.009 0.000 1.065 266 I HN 0.087 nan 8.210 nan 0.000 0.418 267 H N 0.184 119.248 119.070 -0.010 0.000 2.428 267 H HA -0.050 4.575 4.556 0.114 0.000 0.296 267 H C 2.150 177.513 175.328 0.058 0.000 1.062 267 H CA 1.562 57.621 56.048 0.017 0.000 1.350 267 H CB 0.206 29.916 29.762 -0.087 0.000 1.403 267 H HN 0.245 nan 8.280 nan 0.000 0.533 268 K N 0.040 120.511 120.400 0.117 0.000 2.103 268 K HA -0.147 4.243 4.320 0.117 0.000 0.204 268 K C 2.091 178.691 176.600 0.002 0.000 1.052 268 K CA 1.289 57.580 56.287 0.006 0.000 0.945 268 K CB 0.072 32.593 32.500 0.034 0.000 0.722 268 K HN 0.423 nan 8.250 nan 0.000 0.443 269 E N 0.789 121.073 120.200 0.140 0.000 2.031 269 E HA -0.227 4.193 4.350 0.117 0.000 0.193 269 E C 1.871 178.544 176.600 0.122 0.000 0.994 269 E CA 1.050 57.560 56.400 0.183 0.000 0.800 269 E CB -0.154 29.614 29.700 0.113 0.000 0.752 269 E HN 0.205 nan 8.360 nan 0.000 0.447 270 F N 1.550 121.441 119.950 -0.098 0.000 2.063 270 F HA -0.261 4.333 4.527 0.111 0.000 0.298 270 F C 1.920 177.625 175.800 -0.159 0.000 1.109 270 F CA 1.720 59.611 58.000 -0.182 0.000 1.212 270 F CB -0.414 38.380 39.000 -0.343 0.000 0.973 270 F HN 0.045 nan 8.300 nan 0.000 0.480 271 L N -0.890 120.186 121.223 -0.244 0.000 2.017 271 L HA -0.260 4.151 4.340 0.117 0.000 0.208 271 L C 2.745 179.509 176.870 -0.177 0.000 1.073 271 L CA 1.370 56.038 54.840 -0.286 0.000 0.745 271 L CB -1.174 40.806 42.059 -0.131 0.000 0.894 271 L HN 0.219 nan 8.230 nan 0.000 0.432 272 H N -0.188 118.882 119.070 -0.000 0.000 2.265 272 H HA -0.185 4.444 4.556 0.121 0.000 0.293 272 H C 2.335 177.673 175.328 0.016 0.000 1.089 272 H CA 2.158 58.255 56.048 0.083 0.000 1.244 272 H CB -0.762 28.972 29.762 -0.047 0.000 1.355 272 H HN 0.302 nan 8.280 nan 0.000 0.485 273 T N 1.747 116.333 114.554 0.052 0.000 2.684 273 T HA -0.148 4.273 4.350 0.117 0.000 0.267 273 T C 2.243 176.873 174.700 -0.116 0.000 1.036 273 T CA 1.441 63.520 62.100 -0.035 0.000 1.148 273 T CB -0.107 68.727 68.868 -0.057 0.000 0.863 273 T HN 0.128 nan 8.240 nan 0.000 0.436 274 M N 0.644 120.074 119.600 -0.283 0.000 2.132 274 M HA 0.109 4.659 4.480 0.117 0.000 0.263 274 M C 2.317 178.535 176.300 -0.137 0.000 1.065 274 M CA 1.237 56.350 55.300 -0.312 0.000 1.122 274 M CB -1.498 30.734 32.600 -0.613 0.000 1.365 274 M HN 0.222 nan 8.290 nan 0.000 0.411 275 L N 0.042 121.208 121.223 -0.095 0.000 2.083 275 L HA -0.227 4.184 4.340 0.117 0.000 0.209 275 L C 2.091 178.938 176.870 -0.038 0.000 1.083 275 L CA 1.035 55.835 54.840 -0.067 0.000 0.752 275 L CB -0.652 41.359 42.059 -0.080 0.000 0.899 275 L HN 0.246 nan 8.230 nan 0.000 0.433 276 D N -0.395 120.026 120.400 0.034 0.000 2.117 276 D HA -0.162 4.548 4.640 0.117 0.000 0.197 276 D C 2.206 178.508 176.300 0.002 0.000 0.987 276 D CA 0.988 55.016 54.000 0.048 0.000 0.829 276 D CB -0.017 40.846 40.800 0.104 0.000 0.961 276 D HN 0.273 nan 8.370 nan 0.000 0.460 277 E N 0.639 120.823 120.200 -0.027 0.000 2.072 277 E HA -0.064 4.357 4.350 0.117 0.000 0.190 277 E C 2.225 178.790 176.600 -0.058 0.000 0.982 277 E CA 0.457 56.832 56.400 -0.042 0.000 0.803 277 E CB -0.166 29.489 29.700 -0.074 0.000 0.755 277 E HN 0.348 nan 8.360 nan 0.000 0.453 278 R N 0.933 121.390 120.500 -0.072 0.000 2.096 278 R HA -0.123 4.287 4.340 0.117 0.000 0.235 278 R C 2.270 178.541 176.300 -0.047 0.000 1.127 278 R CA 1.288 57.340 56.100 -0.080 0.000 0.968 278 R CB -0.187 30.051 30.300 -0.104 0.000 0.861 278 R HN -0.050 nan 8.270 nan 0.000 0.440 279 K N 1.403 121.779 120.400 -0.040 0.000 1.971 279 K HA -0.161 4.229 4.320 0.117 0.000 0.221 279 K C 2.069 178.690 176.600 0.036 0.000 1.050 279 K CA 2.596 58.873 56.287 -0.017 0.000 0.967 279 K CB -0.591 31.890 32.500 -0.031 0.000 0.733 279 K HN 0.143 nan 8.250 nan 0.000 0.445 280 S N 0.051 115.777 115.700 0.043 0.000 2.383 280 S HA -0.065 4.476 4.470 0.117 0.000 0.227 280 S C 1.841 176.501 174.600 0.099 0.000 1.026 280 S CA 1.101 59.347 58.200 0.076 0.000 0.981 280 S CB -0.301 62.940 63.200 0.068 0.000 0.818 280 S HN 0.362 nan 8.310 nan 0.000 0.472 281 K N 0.282 120.730 120.400 0.081 0.000 2.365 281 K HA 0.328 4.719 4.320 0.117 0.000 0.197 281 K C 1.494 178.227 176.600 0.222 0.000 1.042 281 K CA 0.687 57.057 56.287 0.138 0.000 0.987 281 K CB -0.004 32.513 32.500 0.029 0.000 0.779 281 K HN 0.443 nan 8.250 nan 0.000 0.484 282 I N -0.362 120.281 120.570 0.122 0.000 3.534 282 I HA -0.072 4.169 4.170 0.117 0.000 0.251 282 I C 1.721 177.879 176.117 0.067 0.000 1.136 282 I CA -0.018 61.351 61.300 0.115 0.000 1.475 282 I CB 0.118 38.168 38.000 0.083 0.000 1.526 282 I HN -0.092 nan 8.210 nan 0.000 0.454 283 I N 1.461 122.075 120.570 0.074 0.000 2.127 283 I HA -0.280 3.961 4.170 0.117 0.000 0.241 283 I C 2.105 178.331 176.117 0.181 0.000 1.075 283 I CA 1.865 63.236 61.300 0.118 0.000 1.334 283 I CB -1.321 36.736 38.000 0.097 0.000 1.040 283 I HN 0.265 nan 8.210 nan 0.000 0.405 284 D N 0.976 121.490 120.400 0.190 0.000 2.087 284 D HA -0.138 4.573 4.640 0.117 0.000 0.192 284 D C 2.459 178.818 176.300 0.098 0.000 0.993 284 D CA 1.104 55.220 54.000 0.193 0.000 0.828 284 D CB -0.490 40.413 40.800 0.172 0.000 0.968 284 D HN 0.071 nan 8.370 nan 0.000 0.448 285 V N 1.257 121.218 119.914 0.078 0.000 2.282 285 V HA -0.296 3.895 4.120 0.117 0.000 0.249 285 V C 2.437 178.508 176.094 -0.039 0.000 1.057 285 V CA 2.113 64.431 62.300 0.030 0.000 1.032 285 V CB -0.808 31.056 31.823 0.068 0.000 0.645 285 V HN 0.243 nan 8.190 nan 0.000 0.447 286 A N -1.088 121.706 122.820 -0.044 0.000 2.015 286 A HA -0.248 4.143 4.320 0.117 0.000 0.219 286 A C 2.057 179.619 177.584 -0.037 0.000 1.163 286 A CA 2.024 54.024 52.037 -0.061 0.000 0.646 286 A CB -0.704 18.279 19.000 -0.028 0.000 0.806 286 A HN 0.784 nan 8.150 nan 0.000 0.448 287 H N -0.517 118.482 119.070 -0.118 0.000 2.307 287 H HA -0.039 4.587 4.556 0.118 0.000 0.303 287 H C 2.142 177.329 175.328 -0.236 0.000 1.073 287 H CA 2.283 58.196 56.048 -0.226 0.000 1.338 287 H CB -0.565 28.912 29.762 -0.475 0.000 1.389 287 H HN 0.281 nan 8.280 nan 0.000 0.503 288 T N 0.675 115.034 114.554 -0.326 0.000 2.624 288 T HA -0.251 4.169 4.350 0.117 0.000 0.268 288 T C 2.072 176.616 174.700 -0.260 0.000 1.041 288 T CA 1.934 63.847 62.100 -0.312 0.000 1.159 288 T CB -0.313 68.474 68.868 -0.135 0.000 0.863 288 T HN 0.381 nan 8.240 nan 0.000 0.434 289 R N 0.712 121.102 120.500 -0.183 0.000 2.091 289 R HA -0.085 4.326 4.340 0.117 0.000 0.238 289 R C 2.471 178.660 176.300 -0.184 0.000 1.136 289 R CA 1.643 57.650 56.100 -0.156 0.000 0.959 289 R CB -0.465 29.759 30.300 -0.127 0.000 0.856 289 R HN 0.376 nan 8.270 nan 0.000 0.437 290 A N 1.033 123.724 122.820 -0.215 0.000 2.015 290 A HA -0.071 4.320 4.320 0.117 0.000 0.219 290 A C 2.052 179.496 177.584 -0.234 0.000 1.163 290 A CA 0.831 52.749 52.037 -0.199 0.000 0.646 290 A CB -0.317 18.592 19.000 -0.151 0.000 0.806 290 A HN 0.302 nan 8.150 nan 0.000 0.448 291 I N 0.375 120.731 120.570 -0.356 0.000 2.163 291 I HA -0.188 4.052 4.170 0.117 0.000 0.243 291 I C 0.834 176.837 176.117 -0.190 0.000 1.085 291 I CA 1.372 62.477 61.300 -0.325 0.000 1.347 291 I CB -1.200 36.552 38.000 -0.413 0.000 1.044 291 I HN 0.429 nan 8.210 nan 0.000 0.408 292 E N 0.308 120.407 120.200 -0.169 0.000 2.462 292 E HA 0.245 4.666 4.350 0.117 0.000 0.255 292 E C 0.877 177.415 176.600 -0.102 0.000 1.311 292 E CA -0.029 56.301 56.400 -0.118 0.000 1.629 292 E CB 0.155 29.793 29.700 -0.104 0.000 1.510 292 E HN 0.378 nan 8.360 nan 0.000 0.438 293 L N -0.716 120.445 121.223 -0.103 0.000 3.017 293 L HA 0.168 4.578 4.340 0.117 0.000 0.265 293 L C 0.836 177.660 176.870 -0.076 0.000 1.128 293 L CA -0.067 54.720 54.840 -0.089 0.000 0.984 293 L CB 0.400 42.400 42.059 -0.100 0.000 1.464 293 L HN 0.129 nan 8.230 nan 0.000 0.556 294 S N 0.000 115.653 115.700 -0.078 0.000 2.498 294 S HA 0.000 4.540 4.470 0.117 0.000 0.327 294 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 294 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 294 S HN 0.000 nan 8.310 nan 0.000 0.517