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 3g6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTLGNTTSSV ILTNYMDTQY YGEIGIGTPP QTFKVVFDTG SSNVWVPSSK DATA SEQUENCE cSRLYTAcVY HKLFDASDSS SYKHNGTELT LRYSTGTVSG FLSQDIITVG DATA SEQUENCE GITVTQMFGE VTEMPALPFM LAEFDGVVGM GFIEQAIGRV TPIFDNIISQ DATA SEQUENCE GVLKEDVFSF YYNRDSXXXX SLGGQIVLGG SDPQHYEGNF HYINLIKTGV DATA SEQUENCE WQIQMKGVSV GSSTLLcEDG cLALVDTGAS YISGSTSSIE KLMEALGAKK DATA SEQUENCE RLFDYVVKcN EGPTLPDISF HLGGKEYTLT SADYVFQESY SSKKLcTLAI DATA SEQUENCE HAMDIPPPTG PTWALGATFI RKFYTEFDRR NNRIGFALAR H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.002 0.000 1.165 1 L CA 0.000 54.841 54.840 0.001 0.000 0.813 1 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2 T N 1.488 116.043 114.554 0.002 0.000 2.907 2 T HA 0.653 4.963 4.350 -0.067 0.000 0.292 2 T C -0.069 174.634 174.700 0.004 0.000 1.043 2 T CA -0.444 61.658 62.100 0.004 0.000 1.003 2 T CB 1.422 70.292 68.868 0.003 0.000 1.084 2 T HN 0.559 nan 8.240 nan 0.000 0.483 3 L N 2.888 124.114 121.223 0.006 0.000 2.872 3 L HA 0.326 4.626 4.340 -0.067 0.000 0.245 3 L C 1.587 178.461 176.870 0.008 0.000 1.211 3 L CA 0.217 55.060 54.840 0.006 0.000 1.013 3 L CB -0.031 42.032 42.059 0.006 0.000 1.326 3 L HN 1.118 nan 8.230 nan 0.000 0.525 4 G N 1.418 110.223 108.800 0.009 0.000 2.147 4 G HA2 -0.317 3.603 3.960 -0.067 0.000 0.244 4 G HA3 -0.317 3.603 3.960 -0.067 0.000 0.244 4 G C 0.273 175.182 174.900 0.015 0.000 1.005 4 G CA 0.495 45.601 45.100 0.011 0.000 0.713 4 G HN 0.470 nan 8.290 nan 0.000 0.515 5 N N -0.270 118.440 118.700 0.017 0.000 2.390 5 N HA 0.210 4.910 4.740 -0.067 0.000 0.259 5 N C -0.022 175.502 175.510 0.024 0.000 1.395 5 N CA 0.424 53.486 53.050 0.021 0.000 0.852 5 N CB 0.685 39.182 38.487 0.017 0.000 1.371 5 N HN 0.173 nan 8.380 nan 0.000 0.491 6 T N 0.372 114.942 114.554 0.025 0.000 2.799 6 T HA 0.531 4.841 4.350 -0.067 0.000 0.286 6 T C 0.300 175.024 174.700 0.040 0.000 0.973 6 T CA -0.285 61.832 62.100 0.028 0.000 1.035 6 T CB 1.397 70.277 68.868 0.021 0.000 0.932 6 T HN 0.304 nan 8.240 nan 0.000 0.469 7 T N -0.738 113.843 114.554 0.044 0.000 2.858 7 T HA 0.866 5.176 4.350 -0.067 0.000 0.285 7 T C -0.435 174.294 174.700 0.050 0.000 1.052 7 T CA -0.918 61.218 62.100 0.059 0.000 1.009 7 T CB 1.814 70.725 68.868 0.071 0.000 1.241 7 T HN 0.659 nan 8.240 nan 0.000 0.542 8 S N -0.308 115.425 115.700 0.056 0.000 2.550 8 S HA 0.766 5.196 4.470 -0.067 0.000 0.270 8 S C -0.841 173.773 174.600 0.024 0.000 1.145 8 S CA -0.468 57.755 58.200 0.038 0.000 0.852 8 S CB 1.474 64.692 63.200 0.030 0.000 1.119 8 S HN 1.658 nan 8.310 nan 0.000 0.465 9 S N 0.577 116.283 115.700 0.010 0.000 2.599 9 S HA 0.864 5.294 4.470 -0.067 0.000 0.294 9 S C -1.134 173.437 174.600 -0.048 0.000 1.094 9 S CA -0.772 57.419 58.200 -0.015 0.000 0.931 9 S CB 1.382 64.599 63.200 0.028 0.000 1.093 9 S HN 1.159 nan 8.310 nan 0.000 0.488 10 V N 2.699 122.543 119.914 -0.116 0.000 2.531 10 V HA 0.455 4.535 4.120 -0.067 0.000 0.301 10 V C -0.738 175.302 176.094 -0.090 0.000 1.034 10 V CA -0.828 61.395 62.300 -0.128 0.000 0.865 10 V CB 1.514 33.151 31.823 -0.310 0.000 0.995 10 V HN 0.844 nan 8.190 nan 0.000 0.424 11 I N 5.552 126.116 120.570 -0.009 0.000 2.395 11 I HA 0.409 4.539 4.170 -0.067 0.000 0.289 11 I C 0.012 176.148 176.117 0.033 0.000 1.023 11 I CA -0.100 61.214 61.300 0.023 0.000 1.350 11 I CB 1.271 39.299 38.000 0.046 0.000 1.409 11 I HN 0.424 nan 8.210 nan 0.000 0.507 12 L N 5.198 126.441 121.223 0.034 0.000 2.331 12 L HA 0.489 4.789 4.340 -0.067 0.000 0.275 12 L C 0.335 177.174 176.870 -0.053 0.000 1.022 12 L CA -0.608 54.249 54.840 0.029 0.000 0.812 12 L CB 1.753 43.876 42.059 0.106 0.000 1.257 12 L HN 0.486 nan 8.230 nan 0.000 0.435 13 T N 1.181 115.585 114.554 -0.249 0.000 2.837 13 T HA 0.183 4.493 4.350 -0.067 0.000 0.285 13 T C -0.113 174.286 174.700 -0.502 0.000 0.984 13 T CA -0.398 61.466 62.100 -0.393 0.000 1.049 13 T CB 0.873 69.374 68.868 -0.611 0.000 0.947 13 T HN 0.399 nan 8.240 nan 0.000 0.472 14 N N 2.493 120.966 118.700 -0.379 0.000 2.439 14 N HA 0.104 4.804 4.740 -0.067 0.000 0.249 14 N C -1.532 173.773 175.510 -0.342 0.000 1.003 14 N CA -0.505 52.186 53.050 -0.598 0.000 0.942 14 N CB 0.174 38.360 38.487 -0.502 0.000 1.115 14 N HN 0.632 nan 8.380 nan 0.000 0.505 15 Y N 6.094 126.143 120.300 -0.419 0.000 2.434 15 Y HA 0.268 4.764 4.550 -0.090 0.000 0.341 15 Y C 0.790 176.577 175.900 -0.188 0.000 0.965 15 Y CA -0.389 57.617 58.100 -0.156 0.000 1.205 15 Y CB 0.328 38.851 38.460 0.105 0.000 1.121 15 Y HN 0.584 nan 8.280 nan 0.000 0.507 16 M N 4.234 123.538 119.600 -0.494 0.000 2.856 16 M HA -0.369 4.071 4.480 -0.067 0.000 0.189 16 M C -0.098 176.059 176.300 -0.239 0.000 0.612 16 M CA 1.373 56.401 55.300 -0.454 0.000 0.673 16 M CB -1.627 30.565 32.600 -0.679 0.000 2.440 16 M HN 0.787 nan 8.290 nan 0.000 0.437 17 D N -1.384 118.882 120.400 -0.224 0.000 3.079 17 D HA -0.161 4.439 4.640 -0.067 0.000 0.214 17 D C 1.108 177.436 176.300 0.047 0.000 1.145 17 D CA 2.049 56.027 54.000 -0.037 0.000 0.958 17 D CB -1.176 39.788 40.800 0.273 0.000 1.117 17 D HN 0.861 nan 8.370 nan 0.000 0.416 18 T N -4.227 110.279 114.554 -0.080 0.000 2.955 18 T HA 0.237 4.547 4.350 -0.067 0.000 0.251 18 T C 0.598 175.327 174.700 0.048 0.000 1.002 18 T CA -0.085 61.996 62.100 -0.031 0.000 0.970 18 T CB 0.814 69.652 68.868 -0.050 0.000 1.091 18 T HN 0.105 nan 8.240 nan 0.000 0.495 19 Q N 0.139 119.974 119.800 0.059 0.000 2.263 19 Q HA 0.503 4.803 4.340 -0.067 0.000 0.266 19 Q C -2.109 173.909 176.000 0.030 0.000 1.002 19 Q CA -0.636 55.286 55.803 0.198 0.000 0.790 19 Q CB 2.343 31.374 28.738 0.490 0.000 1.272 19 Q HN 0.448 nan 8.270 nan 0.000 0.435 20 Y N 2.284 122.562 120.300 -0.037 0.000 2.338 20 Y HA 0.433 4.947 4.550 -0.061 0.000 0.328 20 Y C -0.894 175.017 175.900 0.018 0.000 0.965 20 Y CA -0.941 57.048 58.100 -0.185 0.000 1.208 20 Y CB 1.084 39.202 38.460 -0.571 0.000 1.132 20 Y HN 0.533 nan 8.280 nan 0.000 0.469 21 Y N 0.390 120.777 120.300 0.144 0.000 2.545 21 Y HA 0.995 5.504 4.550 -0.068 0.000 0.348 21 Y C -0.154 175.869 175.900 0.205 0.000 1.002 21 Y CA -1.735 56.452 58.100 0.144 0.000 1.039 21 Y CB 1.378 39.891 38.460 0.088 0.000 1.271 21 Y HN 0.587 nan 8.280 nan 0.000 0.467 22 G N 0.600 109.682 108.800 0.469 0.000 2.735 22 G HA2 0.612 4.532 3.960 -0.067 0.000 0.301 22 G HA3 0.612 4.532 3.960 -0.067 0.000 0.301 22 G C -1.575 173.543 174.900 0.363 0.000 1.279 22 G CA -1.206 44.150 45.100 0.427 0.000 1.019 22 G HN 0.682 nan 8.290 nan 0.000 0.497 23 E N -0.673 119.696 120.200 0.282 0.000 2.195 23 E HA 0.513 4.823 4.350 -0.067 0.000 0.271 23 E C -0.523 176.201 176.600 0.205 0.000 0.923 23 E CA -0.456 56.073 56.400 0.216 0.000 0.790 23 E CB 2.463 32.263 29.700 0.166 0.000 1.155 23 E HN 0.538 nan 8.360 nan 0.000 0.402 24 I N -1.996 118.677 120.570 0.172 0.000 2.934 24 I HA 0.747 4.877 4.170 -0.067 0.000 0.306 24 I C -0.056 176.145 176.117 0.141 0.000 1.110 24 I CA -1.126 60.256 61.300 0.137 0.000 1.019 24 I CB 2.142 40.186 38.000 0.073 0.000 1.227 24 I HN 0.473 nan 8.210 nan 0.000 0.434 25 G N 4.378 113.240 108.800 0.103 0.000 2.356 25 G HA2 0.720 4.640 3.960 -0.067 0.000 0.322 25 G HA3 0.720 4.640 3.960 -0.067 0.000 0.322 25 G C -0.840 174.103 174.900 0.072 0.000 1.125 25 G CA -0.738 44.433 45.100 0.119 0.000 0.885 25 G HN 0.600 nan 8.290 nan 0.000 0.467 26 I N 1.995 122.645 120.570 0.133 0.000 2.418 26 I HA 0.632 4.762 4.170 -0.067 0.000 0.287 26 I C 0.710 176.972 176.117 0.241 0.000 1.008 26 I CA -0.247 61.056 61.300 0.005 0.000 1.104 26 I CB 1.389 39.138 38.000 -0.418 0.000 1.264 26 I HN 0.979 nan 8.210 nan 0.000 0.438 27 G N 4.579 113.497 108.800 0.197 0.000 2.610 27 G HA2 -0.123 3.797 3.960 -0.067 0.000 0.304 27 G HA3 -0.123 3.797 3.960 -0.067 0.000 0.304 27 G C -0.605 174.405 174.900 0.182 0.000 1.309 27 G CA -0.821 44.445 45.100 0.276 0.000 0.906 27 G HN 0.569 nan 8.290 nan 0.000 0.521 28 T N 2.984 117.638 114.554 0.167 0.000 2.930 28 T HA 0.657 4.967 4.350 -0.067 0.000 0.313 28 T C -2.553 172.203 174.700 0.092 0.000 1.019 28 T CA -0.522 61.645 62.100 0.112 0.000 1.004 28 T CB 2.572 71.500 68.868 0.099 0.000 0.987 28 T HN 0.667 nan 8.240 nan 0.000 0.456 29 P HA 0.389 nan 4.420 nan 0.000 0.276 29 P C -2.885 174.468 177.300 0.088 0.000 1.244 29 P CA -2.085 61.056 63.100 0.067 0.000 0.801 29 P CB -0.311 31.416 31.700 0.045 0.000 1.006 30 P HA 0.060 nan 4.420 nan 0.000 0.261 30 P C -0.481 176.885 177.300 0.109 0.000 1.183 30 P CA 0.693 63.858 63.100 0.108 0.000 0.761 30 P CB 0.064 31.813 31.700 0.083 0.000 0.785 31 Q N 1.586 121.495 119.800 0.181 0.000 2.314 31 Q HA 0.302 4.602 4.340 -0.067 0.000 0.259 31 Q C -0.183 175.900 176.000 0.138 0.000 0.951 31 Q CA -0.390 55.502 55.803 0.149 0.000 0.909 31 Q CB 0.940 29.852 28.738 0.289 0.000 1.236 31 Q HN 0.357 nan 8.270 nan 0.000 0.444 32 T N 3.230 117.745 114.554 -0.066 0.000 2.856 32 T HA 0.447 4.757 4.350 -0.067 0.000 0.292 32 T C -0.637 173.886 174.700 -0.294 0.000 0.980 32 T CA 0.036 62.111 62.100 -0.042 0.000 1.091 32 T CB 0.211 69.059 68.868 -0.033 0.000 0.936 32 T HN 0.259 nan 8.240 nan 0.000 0.503 33 F N 1.308 121.263 119.950 0.007 0.000 2.565 33 F HA 0.427 4.913 4.527 -0.068 0.000 0.313 33 F C 0.511 176.318 175.800 0.011 0.000 1.091 33 F CA -1.344 56.653 58.000 -0.005 0.000 0.915 33 F CB 1.814 40.783 39.000 -0.052 0.000 1.208 33 F HN 0.216 nan 8.300 nan 0.000 0.453 34 K N 2.930 123.431 120.400 0.169 0.000 2.312 34 K HA 0.553 4.833 4.320 -0.067 0.000 0.287 34 K C -0.865 175.809 176.600 0.124 0.000 1.062 34 K CA -0.494 55.877 56.287 0.141 0.000 0.934 34 K CB 1.136 33.610 32.500 -0.043 0.000 1.027 34 K HN 0.463 nan 8.250 nan 0.000 0.478 35 V N -0.318 119.632 119.914 0.059 0.000 2.876 35 V HA 0.466 4.546 4.120 -0.067 0.000 0.312 35 V C -0.283 175.648 176.094 -0.273 0.000 1.085 35 V CA -1.204 61.000 62.300 -0.159 0.000 0.945 35 V CB 1.784 33.371 31.823 -0.393 0.000 1.017 35 V HN 0.343 nan 8.190 nan 0.000 0.428 36 V N 3.606 123.246 119.914 -0.457 0.000 2.498 36 V HA 0.423 4.503 4.120 -0.067 0.000 0.279 36 V C -0.396 175.511 176.094 -0.311 0.000 1.048 36 V CA 0.061 62.136 62.300 -0.374 0.000 0.967 36 V CB 0.954 32.361 31.823 -0.693 0.000 0.988 36 V HN 0.724 nan 8.190 nan 0.000 0.473 37 F N 3.305 123.289 119.950 0.056 0.000 2.371 37 F HA 0.406 4.893 4.527 -0.066 0.000 0.363 37 F C 0.241 176.106 175.800 0.108 0.000 1.122 37 F CA -0.496 57.560 58.000 0.093 0.000 1.129 37 F CB 1.022 40.101 39.000 0.133 0.000 1.173 37 F HN 0.479 nan 8.300 nan 0.000 0.489 38 D N 1.520 121.986 120.400 0.111 0.000 2.471 38 D HA 0.177 4.777 4.640 -0.067 0.000 0.245 38 D C 0.803 177.078 176.300 -0.041 0.000 1.116 38 D CA -0.422 53.586 54.000 0.014 0.000 0.853 38 D CB 1.208 42.023 40.800 0.025 0.000 1.123 38 D HN 0.517 nan 8.370 nan 0.000 0.540 39 T N 0.082 114.533 114.554 -0.171 0.000 3.085 39 T HA 0.092 4.402 4.350 -0.067 0.000 0.263 39 T C 1.617 176.399 174.700 0.137 0.000 1.127 39 T CA 0.318 62.330 62.100 -0.147 0.000 1.103 39 T CB 0.143 68.626 68.868 -0.643 0.000 0.921 39 T HN 0.340 nan 8.240 nan 0.000 0.510 40 G N 1.038 109.897 108.800 0.099 0.000 3.314 40 G HA2 0.441 4.360 3.960 -0.067 0.000 0.238 40 G HA3 0.441 4.360 3.960 -0.067 0.000 0.238 40 G C 0.212 175.202 174.900 0.151 0.000 1.184 40 G CA 0.070 45.259 45.100 0.149 0.000 0.806 40 G HN 0.807 nan 8.290 nan 0.000 0.536 41 S N -2.191 113.598 115.700 0.148 0.000 2.615 41 S HA 0.615 5.045 4.470 -0.067 0.000 0.269 41 S C -0.151 174.531 174.600 0.137 0.000 1.161 41 S CA -0.294 58.001 58.200 0.159 0.000 0.817 41 S CB 1.724 65.035 63.200 0.187 0.000 1.131 41 S HN -0.031 nan 8.310 nan 0.000 0.467 42 S N 0.407 116.182 115.700 0.126 0.000 2.900 42 S HA 0.392 4.822 4.470 -0.067 0.000 0.253 42 S C -0.572 174.035 174.600 0.012 0.000 1.029 42 S CA -0.456 57.790 58.200 0.077 0.000 1.096 42 S CB -0.350 62.903 63.200 0.088 0.000 1.067 42 S HN 0.700 nan 8.310 nan 0.000 0.610 43 N N 0.788 119.487 118.700 -0.003 0.000 2.319 43 N HA 0.527 5.227 4.740 -0.067 0.000 0.305 43 N C -1.023 174.333 175.510 -0.256 0.000 1.103 43 N CA -0.523 52.397 53.050 -0.217 0.000 0.815 43 N CB 1.576 39.806 38.487 -0.429 0.000 1.288 43 N HN -0.107 nan 8.380 nan 0.000 0.493 44 V N 1.844 121.554 119.914 -0.340 0.000 2.432 44 V HA 0.342 4.422 4.120 -0.067 0.000 0.271 44 V C -0.806 175.060 176.094 -0.380 0.000 1.046 44 V CA -0.327 61.814 62.300 -0.265 0.000 0.945 44 V CB -0.246 31.462 31.823 -0.192 0.000 0.992 44 V HN 0.582 nan 8.190 nan 0.000 0.471 45 W N 4.168 125.386 121.300 -0.137 0.000 2.702 45 W HA 0.748 5.369 4.660 -0.064 0.000 0.331 45 W C -0.442 175.938 176.519 -0.232 0.000 1.049 45 W CA -0.855 56.402 57.345 -0.148 0.000 1.230 45 W CB 2.075 31.458 29.460 -0.129 0.000 1.408 45 W HN 0.541 nan 8.180 nan 0.000 0.492 46 V N 0.580 120.483 119.914 -0.019 0.000 3.114 46 V HA 0.741 4.821 4.120 -0.067 0.000 0.308 46 V C -2.946 173.131 176.094 -0.029 0.000 1.168 46 V CA -3.441 58.757 62.300 -0.171 0.000 1.015 46 V CB 1.946 33.340 31.823 -0.715 0.000 1.050 46 V HN 0.280 nan 8.190 nan 0.000 0.433 47 P HA 0.347 nan 4.420 nan 0.000 0.275 47 P C -0.407 176.973 177.300 0.134 0.000 1.227 47 P CA 0.230 63.362 63.100 0.053 0.000 0.781 47 P CB 1.099 32.840 31.700 0.068 0.000 0.906 48 S N 1.064 116.812 115.700 0.080 0.000 2.616 48 S HA 0.198 4.628 4.470 -0.067 0.000 0.277 48 S C 1.489 176.168 174.600 0.132 0.000 1.234 48 S CA -0.122 58.159 58.200 0.134 0.000 1.028 48 S CB 0.206 63.453 63.200 0.078 0.000 0.988 48 S HN 0.462 nan 8.310 nan 0.000 0.522 49 S N 3.398 119.177 115.700 0.133 0.000 2.469 49 S HA -0.034 4.396 4.470 -0.067 0.000 0.238 49 S C 1.050 175.697 174.600 0.079 0.000 0.998 49 S CA 0.782 59.028 58.200 0.076 0.000 0.957 49 S CB -0.390 62.822 63.200 0.021 0.000 0.764 49 S HN 0.767 nan 8.310 nan 0.000 0.514 50 K N 0.293 120.770 120.400 0.128 0.000 2.458 50 K HA 0.235 4.515 4.320 -0.067 0.000 0.194 50 K C 0.286 176.952 176.600 0.111 0.000 1.024 50 K CA -0.245 56.119 56.287 0.128 0.000 1.108 50 K CB -0.185 32.431 32.500 0.192 0.000 0.846 50 K HN 0.410 nan 8.250 nan 0.000 0.518 51 c N 1.905 120.555 118.600 0.082 0.000 2.585 51 c HA 0.192 4.722 4.570 -0.067 0.000 0.406 51 c C 0.934 175.079 174.090 0.092 0.000 1.312 51 c CA -0.568 55.787 56.329 0.044 0.000 1.924 51 c CB -0.115 42.391 42.510 -0.007 0.000 2.578 51 c HN 0.459 nan 8.230 nan 0.000 0.580 52 S N 4.507 120.314 115.700 0.178 0.000 2.548 52 S HA 0.183 4.613 4.470 -0.067 0.000 0.277 52 S C 1.161 175.852 174.600 0.152 0.000 1.315 52 S CA -0.262 58.047 58.200 0.181 0.000 1.050 52 S CB 0.335 63.670 63.200 0.226 0.000 0.918 52 S HN 0.898 nan 8.310 nan 0.000 0.497 53 R N 2.906 123.436 120.500 0.050 0.000 2.377 53 R HA 0.083 4.383 4.340 -0.067 0.000 0.207 53 R C 1.180 177.456 176.300 -0.040 0.000 1.075 53 R CA 0.695 56.787 56.100 -0.012 0.000 1.035 53 R CB -0.395 29.881 30.300 -0.040 0.000 0.857 53 R HN 0.784 nan 8.270 nan 0.000 0.475 54 L N -0.321 120.880 121.223 -0.037 0.000 2.558 54 L HA 0.050 4.350 4.340 -0.067 0.000 0.225 54 L C -0.319 176.393 176.870 -0.264 0.000 1.128 54 L CA 0.208 54.961 54.840 -0.146 0.000 0.868 54 L CB 0.286 42.234 42.059 -0.185 0.000 1.006 54 L HN 0.087 nan 8.230 nan 0.000 0.454 55 Y N -0.819 119.455 120.300 -0.043 0.000 2.454 55 Y HA 0.104 4.612 4.550 -0.070 0.000 0.345 55 Y C 1.707 177.573 175.900 -0.056 0.000 0.970 55 Y CA -0.372 57.705 58.100 -0.038 0.000 1.204 55 Y CB 0.882 39.320 38.460 -0.037 0.000 1.122 55 Y HN -0.072 nan 8.280 nan 0.000 0.514 56 T N 0.873 115.463 114.554 0.059 0.000 2.962 56 T HA -0.174 4.136 4.350 -0.067 0.000 0.270 56 T C 2.024 176.760 174.700 0.059 0.000 1.088 56 T CA 1.294 63.400 62.100 0.009 0.000 1.127 56 T CB 0.032 68.934 68.868 0.057 0.000 0.883 56 T HN 0.748 nan 8.240 nan 0.000 0.493 57 A N 0.127 123.027 122.820 0.133 0.000 2.066 57 A HA 0.005 4.285 4.320 -0.067 0.000 0.218 57 A C 2.462 180.165 177.584 0.199 0.000 1.157 57 A CA 0.724 52.871 52.037 0.184 0.000 0.670 57 A CB -0.921 18.167 19.000 0.148 0.000 0.804 57 A HN 0.618 nan 8.150 nan 0.000 0.453 58 c N -1.767 116.892 118.600 0.098 0.000 2.507 58 c HA 0.059 4.589 4.570 -0.067 0.000 0.280 58 c C 2.611 176.698 174.090 -0.005 0.000 1.345 58 c CA 0.601 56.970 56.329 0.068 0.000 1.736 58 c CB -0.776 41.762 42.510 0.047 0.000 2.060 58 c HN 0.444 nan 8.230 nan 0.000 0.498 59 V N -0.263 119.564 119.914 -0.146 0.000 2.380 59 V HA -0.253 3.827 4.120 -0.067 0.000 0.251 59 V C 1.347 177.196 176.094 -0.409 0.000 1.063 59 V CA 2.027 64.102 62.300 -0.374 0.000 1.055 59 V CB -0.762 30.644 31.823 -0.695 0.000 0.657 59 V HN 0.681 nan 8.190 nan 0.000 0.455 60 Y N -1.869 118.373 120.300 -0.098 0.000 2.658 60 Y HA 0.416 4.962 4.550 -0.006 0.000 0.276 60 Y C 0.616 176.250 175.900 -0.444 0.000 1.167 60 Y CA -0.540 57.415 58.100 -0.241 0.000 1.230 60 Y CB 0.075 38.364 38.460 -0.284 0.000 1.144 60 Y HN 0.362 nan 8.280 nan 0.000 0.529 61 H N -1.154 117.936 119.070 0.033 0.000 2.865 61 H HA 0.341 4.861 4.556 -0.060 0.000 0.372 61 H C -0.596 174.724 175.328 -0.013 0.000 1.173 61 H CA -1.574 54.469 56.048 -0.008 0.000 1.147 61 H CB 1.254 31.005 29.762 -0.017 0.000 1.805 61 H HN -0.176 nan 8.280 nan 0.000 0.553 62 K N 1.605 122.065 120.400 0.099 0.000 2.484 62 K HA 0.092 4.372 4.320 -0.067 0.000 0.280 62 K C -1.153 175.522 176.600 0.125 0.000 1.013 62 K CA 0.273 56.544 56.287 -0.026 0.000 1.029 62 K CB 0.005 32.334 32.500 -0.285 0.000 0.902 62 K HN 0.379 nan 8.250 nan 0.000 0.481 63 L N 4.652 125.939 121.223 0.107 0.000 2.334 63 L HA 0.451 4.751 4.340 -0.067 0.000 0.276 63 L C -0.253 176.818 176.870 0.335 0.000 1.014 63 L CA -1.242 53.734 54.840 0.228 0.000 0.815 63 L CB 1.037 43.166 42.059 0.118 0.000 1.268 63 L HN 0.544 nan 8.230 nan 0.000 0.428 64 F N 2.245 122.387 119.950 0.320 0.000 2.421 64 F HA 0.197 4.683 4.527 -0.069 0.000 0.358 64 F C 0.210 176.097 175.800 0.146 0.000 1.115 64 F CA -0.492 57.707 58.000 0.332 0.000 1.160 64 F CB 0.544 39.685 39.000 0.235 0.000 1.123 64 F HN 0.358 nan 8.300 nan 0.000 0.508 65 D N 5.482 125.548 120.400 -0.556 0.000 2.456 65 D HA 0.323 4.923 4.640 -0.067 0.000 0.219 65 D C 0.917 176.717 176.300 -0.833 0.000 1.126 65 D CA 0.183 53.883 54.000 -0.501 0.000 0.890 65 D CB 1.309 41.955 40.800 -0.256 0.000 1.025 65 D HN 0.698 nan 8.370 nan 0.000 0.511 66 A N 2.719 125.052 122.820 -0.812 0.000 1.940 66 A HA -0.207 4.072 4.320 -0.067 0.000 0.219 66 A C 2.130 179.425 177.584 -0.481 0.000 1.176 66 A CA 2.035 53.572 52.037 -0.833 0.000 0.631 66 A CB -0.545 17.849 19.000 -1.010 0.000 0.814 66 A HN 0.584 nan 8.150 nan 0.000 0.446 67 S N -0.328 115.193 115.700 -0.298 0.000 2.469 67 S HA -0.131 4.299 4.470 -0.067 0.000 0.238 67 S C 0.885 175.427 174.600 -0.097 0.000 0.998 67 S CA 1.342 59.459 58.200 -0.138 0.000 0.957 67 S CB -0.335 62.811 63.200 -0.089 0.000 0.764 67 S HN 0.545 nan 8.310 nan 0.000 0.514 68 D N 1.148 121.460 120.400 -0.147 0.000 2.339 68 D HA 0.173 4.773 4.640 -0.067 0.000 0.217 68 D C 0.201 176.483 176.300 -0.031 0.000 1.050 68 D CA 0.257 54.206 54.000 -0.084 0.000 0.856 68 D CB 0.439 41.178 40.800 -0.102 0.000 0.922 68 D HN 0.426 nan 8.370 nan 0.000 0.518 69 S N 0.390 116.084 115.700 -0.010 0.000 2.422 69 S HA 0.182 4.612 4.470 -0.067 0.000 0.308 69 S C 1.392 176.085 174.600 0.154 0.000 1.097 69 S CA -0.554 57.715 58.200 0.114 0.000 1.099 69 S CB 1.043 64.392 63.200 0.248 0.000 0.976 69 S HN 0.071 nan 8.310 nan 0.000 0.471 70 S N 3.528 119.301 115.700 0.123 0.000 2.474 70 S HA -0.091 4.339 4.470 -0.067 0.000 0.235 70 S C 1.483 176.166 174.600 0.139 0.000 0.997 70 S CA 1.078 59.346 58.200 0.115 0.000 0.949 70 S CB -0.454 62.794 63.200 0.079 0.000 0.766 70 S HN 0.870 nan 8.310 nan 0.000 0.517 71 S N -0.782 115.022 115.700 0.173 0.000 2.540 71 S HA 0.238 4.668 4.470 -0.067 0.000 0.218 71 S C 0.275 175.002 174.600 0.213 0.000 0.977 71 S CA -0.828 57.468 58.200 0.161 0.000 0.918 71 S CB -0.823 62.459 63.200 0.137 0.000 0.806 71 S HN 0.605 nan 8.310 nan 0.000 0.496 72 Y N 3.250 123.653 120.300 0.172 0.000 2.702 72 Y HA 0.294 4.805 4.550 -0.066 0.000 0.336 72 Y C -0.109 175.879 175.900 0.147 0.000 1.235 72 Y CA 0.307 58.534 58.100 0.212 0.000 1.492 72 Y CB 0.400 39.022 38.460 0.269 0.000 1.308 72 Y HN 0.048 nan 8.280 nan 0.000 0.589 73 K N 5.873 125.866 120.400 -0.677 0.000 2.541 73 K HA 0.099 4.379 4.320 -0.067 0.000 0.250 73 K C -1.171 174.946 176.600 -0.805 0.000 0.950 73 K CA -0.917 55.016 56.287 -0.590 0.000 0.805 73 K CB 1.072 33.433 32.500 -0.230 0.000 1.166 73 K HN 0.728 nan 8.250 nan 0.000 0.430 74 H N 3.256 121.908 119.070 -0.696 0.000 2.928 74 H HA 0.028 4.544 4.556 -0.067 0.000 0.338 74 H C -0.591 174.629 175.328 -0.181 0.000 1.047 74 H CA 1.335 57.176 56.048 -0.345 0.000 1.435 74 H CB 0.916 30.632 29.762 -0.077 0.000 1.428 74 H HN 0.724 nan 8.280 nan 0.000 0.590 75 N N 2.214 120.495 118.700 -0.699 0.000 3.166 75 N HA 0.031 4.731 4.740 -0.067 0.000 0.242 75 N C 1.054 176.220 175.510 -0.572 0.000 1.017 75 N CA 0.990 53.762 53.050 -0.464 0.000 1.113 75 N CB 0.466 38.792 38.487 -0.268 0.000 1.629 75 N HN 0.849 nan 8.380 nan 0.000 0.601 76 G N 0.427 108.982 108.800 -0.408 0.000 2.194 76 G HA2 -0.212 3.708 3.960 -0.067 0.000 0.236 76 G HA3 -0.212 3.708 3.960 -0.067 0.000 0.236 76 G C -0.149 174.732 174.900 -0.031 0.000 0.987 76 G CA 0.583 45.553 45.100 -0.217 0.000 0.635 76 G HN 0.442 nan 8.290 nan 0.000 0.520 77 T N 3.372 117.903 114.554 -0.040 0.000 2.758 77 T HA 0.375 4.685 4.350 -0.067 0.000 0.281 77 T C 0.498 175.218 174.700 0.033 0.000 0.963 77 T CA 0.228 62.322 62.100 -0.010 0.000 1.201 77 T CB 0.743 69.587 68.868 -0.040 0.000 0.906 77 T HN 0.382 nan 8.240 nan 0.000 0.528 78 E N 2.916 123.149 120.200 0.054 0.000 2.467 78 E HA 0.147 4.457 4.350 -0.067 0.000 0.264 78 E C -0.090 176.549 176.600 0.064 0.000 1.020 78 E CA 0.232 56.682 56.400 0.083 0.000 0.945 78 E CB 0.433 30.174 29.700 0.069 0.000 0.942 78 E HN 0.529 nan 8.360 nan 0.000 0.449 79 L N 1.564 122.843 121.223 0.093 0.000 2.431 79 L HA 0.421 4.721 4.340 -0.067 0.000 0.266 79 L C -0.195 176.788 176.870 0.188 0.000 0.978 79 L CA -0.507 54.401 54.840 0.113 0.000 0.822 79 L CB 2.447 44.541 42.059 0.059 0.000 1.310 79 L HN 0.314 nan 8.230 nan 0.000 0.409 80 T N 3.197 117.865 114.554 0.190 0.000 2.886 80 T HA 0.641 4.951 4.350 -0.067 0.000 0.292 80 T C -1.487 173.314 174.700 0.169 0.000 1.012 80 T CA -0.373 61.815 62.100 0.146 0.000 0.982 80 T CB 1.989 70.909 68.868 0.087 0.000 1.018 80 T HN 0.278 nan 8.240 nan 0.000 0.451 81 L N 4.709 125.977 121.223 0.075 0.000 2.404 81 L HA 0.560 4.860 4.340 -0.067 0.000 0.272 81 L C 0.064 176.958 176.870 0.039 0.000 0.980 81 L CA -0.786 54.084 54.840 0.050 0.000 0.836 81 L CB 1.262 43.266 42.059 -0.092 0.000 1.238 81 L HN 0.595 nan 8.230 nan 0.000 0.408 82 R N 3.675 124.221 120.500 0.076 0.000 2.401 82 R HA 0.173 4.473 4.340 -0.067 0.000 0.299 82 R C -1.713 174.672 176.300 0.142 0.000 1.064 82 R CA -0.063 56.089 56.100 0.086 0.000 1.000 82 R CB 0.210 30.546 30.300 0.060 0.000 0.973 82 R HN 0.721 nan 8.270 nan 0.000 0.438 83 Y N 1.846 122.165 120.300 0.032 0.000 2.499 83 Y HA 0.130 4.641 4.550 -0.066 0.000 0.347 83 Y C 1.135 177.072 175.900 0.061 0.000 0.987 83 Y CA -0.236 57.904 58.100 0.067 0.000 1.044 83 Y CB 2.218 40.769 38.460 0.151 0.000 1.245 83 Y HN 0.823 nan 8.280 nan 0.000 0.461 84 S N 0.161 115.526 115.700 -0.558 0.000 2.537 84 S HA -0.148 4.282 4.470 -0.067 0.000 0.240 84 S C 0.983 175.542 174.600 -0.067 0.000 0.981 84 S CA 1.468 59.499 58.200 -0.281 0.000 0.948 84 S CB -0.798 62.199 63.200 -0.339 0.000 0.759 84 S HN 0.826 nan 8.310 nan 0.000 0.531 85 T N -3.139 111.494 114.554 0.131 0.000 3.085 85 T HA 0.628 4.938 4.350 -0.067 0.000 0.264 85 T C 0.708 175.541 174.700 0.222 0.000 1.019 85 T CA 0.096 62.318 62.100 0.203 0.000 0.910 85 T CB 0.403 69.427 68.868 0.260 0.000 1.059 85 T HN 0.984 nan 8.240 nan 0.000 0.542 86 G N 0.243 109.177 108.800 0.223 0.000 2.369 86 G HA2 0.340 4.260 3.960 -0.067 0.000 0.293 86 G HA3 0.340 4.260 3.960 -0.067 0.000 0.293 86 G C -1.228 173.769 174.900 0.161 0.000 1.301 86 G CA -0.356 44.846 45.100 0.170 0.000 0.913 86 G HN 0.335 nan 8.290 nan 0.000 0.540 87 T N -0.896 113.712 114.554 0.091 0.000 2.795 87 T HA 0.595 4.905 4.350 -0.067 0.000 0.282 87 T C -0.190 174.481 174.700 -0.049 0.000 0.980 87 T CA 0.133 62.258 62.100 0.041 0.000 1.012 87 T CB 1.112 70.002 68.868 0.037 0.000 0.936 87 T HN 1.815 nan 8.240 nan 0.000 0.457 88 V N 5.610 125.438 119.914 -0.143 0.000 2.427 88 V HA 0.867 4.947 4.120 -0.067 0.000 0.286 88 V C -0.430 175.537 176.094 -0.212 0.000 1.034 88 V CA -0.116 61.997 62.300 -0.312 0.000 0.893 88 V CB 1.308 32.756 31.823 -0.625 0.000 0.982 88 V HN 1.129 nan 8.190 nan 0.000 0.452 89 S N 4.248 119.848 115.700 -0.167 0.000 2.588 89 S HA 1.034 5.464 4.470 -0.067 0.000 0.275 89 S C -0.243 174.358 174.600 0.003 0.000 1.130 89 S CA -0.174 58.009 58.200 -0.028 0.000 0.855 89 S CB 1.774 64.976 63.200 0.003 0.000 1.116 89 S HN 1.749 nan 8.310 nan 0.000 0.472 90 G N 0.127 108.992 108.800 0.109 0.000 2.427 90 G HA2 0.609 4.529 3.960 -0.067 0.000 0.306 90 G HA3 0.609 4.529 3.960 -0.067 0.000 0.306 90 G C -1.723 173.267 174.900 0.150 0.000 1.280 90 G CA -0.577 44.584 45.100 0.101 0.000 0.837 90 G HN 1.296 nan 8.290 nan 0.000 0.482 91 F N -1.337 118.614 119.950 0.001 0.000 2.593 91 F HA 0.871 5.359 4.527 -0.066 0.000 0.320 91 F C -0.612 175.098 175.800 -0.151 0.000 1.060 91 F CA -1.533 56.429 58.000 -0.062 0.000 0.940 91 F CB 1.657 40.626 39.000 -0.052 0.000 1.268 91 F HN 0.463 nan 8.300 nan 0.000 0.475 92 L N 2.136 123.331 121.223 -0.047 0.000 2.371 92 L HA 0.584 4.884 4.340 -0.067 0.000 0.272 92 L C -0.384 176.332 176.870 -0.257 0.000 1.124 92 L CA 0.409 55.099 54.840 -0.251 0.000 0.816 92 L CB 1.210 43.151 42.059 -0.198 0.000 1.129 92 L HN 0.905 nan 8.230 nan 0.000 0.448 93 S N 2.470 117.829 115.700 -0.569 0.000 2.661 93 S HA 0.528 4.958 4.470 -0.067 0.000 0.285 93 S C -1.410 172.796 174.600 -0.657 0.000 1.138 93 S CA -0.695 57.194 58.200 -0.518 0.000 0.855 93 S CB 1.928 64.912 63.200 -0.361 0.000 1.136 93 S HN 0.612 nan 8.310 nan 0.000 0.484 94 Q N 0.739 120.315 119.800 -0.373 0.000 2.347 94 Q HA 0.633 4.933 4.340 -0.067 0.000 0.271 94 Q C -2.056 174.003 176.000 0.097 0.000 1.064 94 Q CA -0.458 55.248 55.803 -0.162 0.000 0.800 94 Q CB 1.781 30.433 28.738 -0.143 0.000 1.304 94 Q HN 0.681 nan 8.270 nan 0.000 0.438 95 D N 2.190 122.756 120.400 0.276 0.000 2.779 95 D HA 0.388 4.988 4.640 -0.067 0.000 0.331 95 D C -1.199 175.199 176.300 0.163 0.000 1.331 95 D CA -0.478 53.697 54.000 0.293 0.000 0.866 95 D CB 1.516 42.599 40.800 0.471 0.000 1.409 95 D HN 0.642 nan 8.370 nan 0.000 0.486 96 I N 1.833 122.476 120.570 0.123 0.000 2.342 96 I HA 0.314 4.444 4.170 -0.067 0.000 0.291 96 I C 0.027 176.152 176.117 0.014 0.000 1.010 96 I CA -0.308 61.030 61.300 0.062 0.000 1.308 96 I CB 0.836 38.877 38.000 0.068 0.000 1.400 96 I HN 0.157 nan 8.210 nan 0.000 0.488 97 I N 5.661 126.218 120.570 -0.020 0.000 2.404 97 I HA 0.292 4.422 4.170 -0.067 0.000 0.293 97 I C -0.225 175.888 176.117 -0.007 0.000 0.992 97 I CA -0.377 60.888 61.300 -0.058 0.000 1.149 97 I CB 1.876 39.804 38.000 -0.120 0.000 1.315 97 I HN 0.468 nan 8.210 nan 0.000 0.446 98 T N 5.754 120.315 114.554 0.012 0.000 2.772 98 T HA 0.523 4.833 4.350 -0.067 0.000 0.288 98 T C -0.376 174.356 174.700 0.054 0.000 0.994 98 T CA -0.531 61.590 62.100 0.035 0.000 0.951 98 T CB 1.162 70.057 68.868 0.045 0.000 0.933 98 T HN 0.290 nan 8.240 nan 0.000 0.447 99 V N 1.056 121.005 119.914 0.059 0.000 2.447 99 V HA 0.732 4.812 4.120 -0.067 0.000 0.292 99 V C 0.973 177.098 176.094 0.052 0.000 1.021 99 V CA -0.851 61.501 62.300 0.086 0.000 0.850 99 V CB 0.846 32.735 31.823 0.110 0.000 1.005 99 V HN 1.106 nan 8.190 nan 0.000 0.426 100 G N 2.766 111.592 108.800 0.044 0.000 2.225 100 G HA2 0.082 4.002 3.960 -0.067 0.000 0.267 100 G HA3 0.082 4.002 3.960 -0.067 0.000 0.267 100 G C 1.262 176.178 174.900 0.027 0.000 1.024 100 G CA 0.896 46.009 45.100 0.022 0.000 0.784 100 G HN 2.538 nan 8.290 nan 0.000 0.507 101 G N -1.656 107.165 108.800 0.034 0.000 2.176 101 G HA2 -0.268 3.652 3.960 -0.067 0.000 0.253 101 G HA3 -0.268 3.652 3.960 -0.067 0.000 0.253 101 G C 0.445 175.360 174.900 0.026 0.000 0.979 101 G CA 0.464 45.582 45.100 0.030 0.000 0.641 101 G HN 1.315 nan 8.290 nan 0.000 0.530 102 I N 2.282 122.867 120.570 0.025 0.000 2.428 102 I HA 0.460 4.590 4.170 -0.067 0.000 0.289 102 I C 0.963 177.091 176.117 0.018 0.000 1.019 102 I CA 0.207 61.518 61.300 0.017 0.000 1.351 102 I CB 1.522 39.530 38.000 0.013 0.000 1.412 102 I HN 0.254 nan 8.210 nan 0.000 0.513 103 T N 3.746 118.308 114.554 0.014 0.000 2.794 103 T HA 0.741 5.051 4.350 -0.067 0.000 0.280 103 T C -0.581 174.123 174.700 0.006 0.000 0.987 103 T CA -0.681 61.428 62.100 0.015 0.000 0.993 103 T CB 1.333 70.214 68.868 0.021 0.000 0.939 103 T HN 0.247 nan 8.240 nan 0.000 0.449 104 V N 2.511 122.428 119.914 0.005 0.000 2.686 104 V HA 0.472 4.552 4.120 -0.067 0.000 0.306 104 V C 0.185 176.282 176.094 0.004 0.000 1.065 104 V CA -1.013 61.285 62.300 -0.003 0.000 0.894 104 V CB 2.079 33.896 31.823 -0.010 0.000 1.004 104 V HN 1.047 nan 8.190 nan 0.000 0.424 105 T N 4.418 118.975 114.554 0.005 0.000 2.729 105 T HA 0.505 4.815 4.350 -0.067 0.000 0.296 105 T C -0.322 174.383 174.700 0.009 0.000 0.928 105 T CA -0.014 62.094 62.100 0.015 0.000 1.045 105 T CB 0.829 69.703 68.868 0.010 0.000 0.902 105 T HN 0.724 nan 8.240 nan 0.000 0.500 106 Q N 3.246 123.065 119.800 0.032 0.000 2.372 106 Q HA 0.505 4.805 4.340 -0.067 0.000 0.273 106 Q C -1.067 174.971 176.000 0.064 0.000 1.078 106 Q CA -0.818 55.004 55.803 0.031 0.000 0.806 106 Q CB 1.224 29.974 28.738 0.021 0.000 1.332 106 Q HN 0.452 nan 8.270 nan 0.000 0.435 107 M N 4.398 123.990 119.600 -0.013 0.000 2.216 107 M HA 0.455 4.895 4.480 -0.067 0.000 0.356 107 M C -0.703 175.557 176.300 -0.067 0.000 1.205 107 M CA -0.252 54.984 55.300 -0.106 0.000 1.122 107 M CB -0.108 32.401 32.600 -0.152 0.000 1.571 107 M HN 0.681 nan 8.290 nan 0.000 0.464 108 F N -0.867 118.917 119.950 -0.276 0.000 2.631 108 F HA 0.817 5.304 4.527 -0.067 0.000 0.308 108 F C -0.055 175.489 175.800 -0.428 0.000 1.097 108 F CA -1.397 56.376 58.000 -0.379 0.000 0.952 108 F CB 0.966 39.730 39.000 -0.393 0.000 1.307 108 F HN 0.577 nan 8.300 nan 0.000 0.450 109 G N 1.230 109.772 108.800 -0.431 0.000 2.349 109 G HA2 0.398 4.318 3.960 -0.067 0.000 0.281 109 G HA3 0.398 4.318 3.960 -0.067 0.000 0.281 109 G C -1.025 173.756 174.900 -0.199 0.000 1.182 109 G CA -0.541 44.271 45.100 -0.481 0.000 0.899 109 G HN 0.733 nan 8.290 nan 0.000 0.455 110 E N 1.880 121.829 120.200 -0.418 0.000 2.089 110 E HA 0.186 4.496 4.350 -0.067 0.000 0.284 110 E C -0.179 176.237 176.600 -0.306 0.000 1.023 110 E CA -0.401 55.762 56.400 -0.395 0.000 0.819 110 E CB 1.744 30.932 29.700 -0.853 0.000 1.076 110 E HN 0.197 nan 8.360 nan 0.000 0.396 111 V N 3.605 123.476 119.914 -0.072 0.000 2.508 111 V HA -0.006 4.074 4.120 -0.067 0.000 0.281 111 V C 1.297 177.325 176.094 -0.111 0.000 1.041 111 V CA 0.630 62.888 62.300 -0.071 0.000 1.016 111 V CB 1.041 32.787 31.823 -0.128 0.000 0.984 111 V HN 0.843 nan 8.190 nan 0.000 0.478 112 T N 0.617 115.101 114.554 -0.116 0.000 3.040 112 T HA 0.369 4.679 4.350 -0.067 0.000 0.266 112 T C 0.159 174.613 174.700 -0.409 0.000 1.005 112 T CA -0.230 61.794 62.100 -0.127 0.000 0.906 112 T CB 0.264 69.167 68.868 0.058 0.000 1.082 112 T HN 0.535 nan 8.240 nan 0.000 0.531 113 E N 0.440 120.333 120.200 -0.512 0.000 2.307 113 E HA 0.677 4.987 4.350 -0.067 0.000 0.280 113 E C -1.677 174.574 176.600 -0.581 0.000 0.900 113 E CA -0.288 55.650 56.400 -0.772 0.000 0.790 113 E CB 2.246 31.741 29.700 -0.342 0.000 1.261 113 E HN 0.346 nan 8.360 nan 0.000 0.405 114 M N 4.653 123.923 119.600 -0.549 0.000 2.294 114 M HA 0.417 4.857 4.480 -0.067 0.000 0.280 114 M C -2.691 173.620 176.300 0.018 0.000 1.085 114 M CA -1.781 53.319 55.300 -0.335 0.000 0.969 114 M CB 2.128 34.464 32.600 -0.440 0.000 1.770 114 M HN 0.239 nan 8.290 nan 0.000 0.485 115 P HA 0.152 nan 4.420 nan 0.000 0.269 115 P C -0.307 177.142 177.300 0.248 0.000 1.215 115 P CA 0.049 63.272 63.100 0.205 0.000 0.780 115 P CB 0.712 32.566 31.700 0.257 0.000 0.898 116 A N 3.519 126.450 122.820 0.186 0.000 1.930 116 A HA -0.003 4.277 4.320 -0.067 0.000 0.217 116 A C 1.108 178.778 177.584 0.142 0.000 1.175 116 A CA 1.186 53.316 52.037 0.156 0.000 0.627 116 A CB -0.367 18.693 19.000 0.101 0.000 0.815 116 A HN 0.491 nan 8.150 nan 0.000 0.443 117 L N -0.217 121.074 121.223 0.113 0.000 2.329 117 L HA 0.338 4.638 4.340 -0.067 0.000 0.279 117 L C -1.953 174.905 176.870 -0.020 0.000 1.014 117 L CA -1.361 53.496 54.840 0.028 0.000 0.814 117 L CB 1.708 43.778 42.059 0.017 0.000 1.257 117 L HN 0.099 nan 8.230 nan 0.000 0.424 118 P HA 0.046 nan 4.420 nan 0.000 0.257 118 P C 1.124 178.200 177.300 -0.374 0.000 1.281 118 P CA 0.304 63.210 63.100 -0.324 0.000 0.826 118 P CB 0.199 31.674 31.700 -0.375 0.000 1.237 119 F N 1.037 120.904 119.950 -0.138 0.000 2.325 119 F HA -0.017 4.469 4.527 -0.069 0.000 0.299 119 F C 2.545 178.293 175.800 -0.087 0.000 1.090 119 F CA 0.959 58.849 58.000 -0.183 0.000 1.392 119 F CB -0.914 37.952 39.000 -0.224 0.000 1.053 119 F HN -0.132 nan 8.300 nan 0.000 0.521 120 M N -0.290 119.393 119.600 0.137 0.000 2.476 120 M HA -0.014 4.426 4.480 -0.067 0.000 0.262 120 M C 0.872 177.206 176.300 0.057 0.000 1.079 120 M CA 1.735 57.127 55.300 0.154 0.000 1.104 120 M CB -0.560 32.125 32.600 0.142 0.000 1.409 120 M HN 0.178 nan 8.290 nan 0.000 0.467 121 L N 0.986 122.196 121.223 -0.021 0.000 2.611 121 L HA 0.427 4.726 4.340 -0.067 0.000 0.229 121 L C 0.959 177.745 176.870 -0.139 0.000 1.137 121 L CA -0.697 54.107 54.840 -0.060 0.000 0.901 121 L CB -0.650 41.386 42.059 -0.038 0.000 1.098 121 L HN 0.289 nan 8.230 nan 0.000 0.456 122 A N 0.426 123.106 122.820 -0.234 0.000 2.454 122 A HA 0.096 4.376 4.320 -0.067 0.000 0.260 122 A C 1.269 178.571 177.584 -0.472 0.000 1.106 122 A CA -0.225 51.448 52.037 -0.607 0.000 0.780 122 A CB 0.430 18.762 19.000 -1.113 0.000 1.044 122 A HN 0.165 nan 8.150 nan 0.000 0.498 123 E N 1.675 121.511 120.200 -0.608 0.000 2.106 123 E HA -0.063 4.247 4.350 -0.067 0.000 0.192 123 E C 0.441 176.696 176.600 -0.575 0.000 0.984 123 E CA 0.801 56.830 56.400 -0.618 0.000 0.806 123 E CB -0.161 29.016 29.700 -0.871 0.000 0.750 123 E HN 0.756 nan 8.360 nan 0.000 0.458 124 F N -0.233 119.397 119.950 -0.533 0.000 2.368 124 F HA 0.282 4.776 4.527 -0.055 0.000 0.308 124 F C 1.064 176.704 175.800 -0.267 0.000 1.198 124 F CA -0.628 57.066 58.000 -0.510 0.000 1.130 124 F CB 0.369 39.129 39.000 -0.399 0.000 1.300 124 F HN -0.321 nan 8.300 nan 0.000 0.537 125 D N -0.557 119.860 120.400 0.028 0.000 2.388 125 D HA 0.285 4.885 4.640 -0.067 0.000 0.208 125 D C 0.766 177.092 176.300 0.043 0.000 1.035 125 D CA 0.799 54.790 54.000 -0.015 0.000 0.875 125 D CB 1.062 41.994 40.800 0.220 0.000 0.984 125 D HN 0.767 nan 8.370 nan 0.000 0.508 126 G N -0.319 108.597 108.800 0.192 0.000 2.634 126 G HA2 0.494 4.414 3.960 -0.067 0.000 0.309 126 G HA3 0.494 4.414 3.960 -0.067 0.000 0.309 126 G C -1.813 173.129 174.900 0.070 0.000 1.299 126 G CA -0.360 44.801 45.100 0.102 0.000 0.798 126 G HN -0.066 nan 8.290 nan 0.000 0.490 127 V N -0.444 119.471 119.914 0.000 0.000 2.808 127 V HA 0.580 4.660 4.120 -0.067 0.000 0.308 127 V C -0.768 175.267 176.094 -0.098 0.000 1.099 127 V CA -0.660 61.607 62.300 -0.056 0.000 0.920 127 V CB 1.898 33.776 31.823 0.091 0.000 1.014 127 V HN 0.669 nan 8.190 nan 0.000 0.425 128 V N 3.241 123.019 119.914 -0.227 0.000 2.304 128 V HA 0.576 4.656 4.120 -0.067 0.000 0.278 128 V C 0.846 176.901 176.094 -0.066 0.000 1.018 128 V CA -0.347 61.835 62.300 -0.196 0.000 0.814 128 V CB 1.520 33.126 31.823 -0.363 0.000 1.021 128 V HN 1.017 nan 8.190 nan 0.000 0.440 129 G N 5.154 113.949 108.800 -0.009 0.000 2.378 129 G HA2 0.367 4.287 3.960 -0.067 0.000 0.255 129 G HA3 0.367 4.287 3.960 -0.067 0.000 0.255 129 G C 0.486 175.390 174.900 0.007 0.000 1.270 129 G CA -0.349 44.769 45.100 0.030 0.000 0.876 129 G HN 0.538 nan 8.290 nan 0.000 0.521 130 M N 2.882 122.472 119.600 -0.017 0.000 2.484 130 M HA 0.202 4.642 4.480 -0.067 0.000 0.307 130 M C 1.269 177.637 176.300 0.114 0.000 1.149 130 M CA -0.681 54.553 55.300 -0.110 0.000 0.972 130 M CB 0.248 32.581 32.600 -0.446 0.000 1.400 130 M HN 0.529 nan 8.290 nan 0.000 0.508 131 G N 0.205 109.098 108.800 0.155 0.000 2.553 131 G HA2 0.473 4.393 3.960 -0.067 0.000 0.278 131 G HA3 0.473 4.393 3.960 -0.067 0.000 0.278 131 G C -0.663 174.259 174.900 0.036 0.000 1.349 131 G CA -0.445 44.782 45.100 0.213 0.000 1.037 131 G HN 0.146 nan 8.290 nan 0.000 0.508 132 F N -1.286 118.662 119.950 -0.003 0.000 2.380 132 F HA 0.354 4.841 4.527 -0.067 0.000 0.321 132 F C 1.629 177.428 175.800 -0.001 0.000 1.103 132 F CA -0.584 57.397 58.000 -0.032 0.000 1.067 132 F CB 1.467 40.379 39.000 -0.146 0.000 1.265 132 F HN 0.298 nan 8.300 nan 0.000 0.517 133 I N 0.704 121.393 120.570 0.199 0.000 2.335 133 I HA -0.253 3.877 4.170 -0.067 0.000 0.251 133 I C 1.666 177.834 176.117 0.086 0.000 1.129 133 I CA 1.462 62.825 61.300 0.106 0.000 1.402 133 I CB -0.097 37.948 38.000 0.076 0.000 1.069 133 I HN 0.669 nan 8.210 nan 0.000 0.424 134 E N 0.343 120.600 120.200 0.094 0.000 2.331 134 E HA -0.238 4.072 4.350 -0.067 0.000 0.199 134 E C 1.514 178.138 176.600 0.040 0.000 1.008 134 E CA 0.960 57.383 56.400 0.037 0.000 0.843 134 E CB -0.022 29.666 29.700 -0.019 0.000 0.761 134 E HN 0.620 nan 8.360 nan 0.000 0.507 135 Q N -0.805 119.038 119.800 0.072 0.000 2.171 135 Q HA 0.336 4.636 4.340 -0.067 0.000 0.218 135 Q C -0.480 175.567 176.000 0.078 0.000 0.822 135 Q CA -0.270 55.578 55.803 0.075 0.000 0.987 135 Q CB 1.283 30.078 28.738 0.096 0.000 1.144 135 Q HN 0.113 nan 8.270 nan 0.000 0.494 136 A N 1.364 124.219 122.820 0.060 0.000 2.450 136 A HA 0.242 4.522 4.320 -0.067 0.000 0.255 136 A C 0.144 177.741 177.584 0.021 0.000 1.096 136 A CA -0.223 51.834 52.037 0.032 0.000 0.778 136 A CB 0.061 19.065 19.000 0.006 0.000 1.031 136 A HN 0.307 nan 8.150 nan 0.000 0.494 137 I N 2.061 122.644 120.570 0.021 0.000 2.618 137 I HA 0.220 4.350 4.170 -0.067 0.000 0.284 137 I C 1.545 177.644 176.117 -0.030 0.000 1.146 137 I CA 1.296 62.612 61.300 0.028 0.000 1.425 137 I CB 0.429 38.489 38.000 0.100 0.000 1.383 137 I HN 1.034 nan 8.210 nan 0.000 0.562 138 G N 5.820 114.612 108.800 -0.013 0.000 2.168 138 G HA2 -0.336 3.584 3.960 -0.067 0.000 0.257 138 G HA3 -0.336 3.584 3.960 -0.067 0.000 0.257 138 G C 0.780 175.659 174.900 -0.036 0.000 0.997 138 G CA 0.035 45.117 45.100 -0.031 0.000 0.708 138 G HN 0.739 nan 8.290 nan 0.000 0.520 139 R N -2.563 117.924 120.500 -0.022 0.000 3.502 139 R HA -0.208 4.092 4.340 -0.067 0.000 0.266 139 R C 1.078 177.359 176.300 -0.031 0.000 1.077 139 R CA 1.315 57.405 56.100 -0.017 0.000 0.718 139 R CB -2.545 27.749 30.300 -0.009 0.000 1.120 139 R HN 1.709 nan 8.270 nan 0.000 0.457 140 V N -1.677 118.204 119.914 -0.055 0.000 2.649 140 V HA 0.349 4.429 4.120 -0.067 0.000 0.292 140 V C 0.934 177.000 176.094 -0.047 0.000 1.055 140 V CA -0.434 61.826 62.300 -0.067 0.000 1.023 140 V CB 1.760 33.515 31.823 -0.112 0.000 0.992 140 V HN 0.212 nan 8.190 nan 0.000 0.480 141 T N 7.891 122.422 114.554 -0.037 0.000 2.829 141 T HA 0.241 4.551 4.350 -0.067 0.000 0.293 141 T C -2.210 172.478 174.700 -0.020 0.000 0.970 141 T CA 0.042 62.131 62.100 -0.018 0.000 1.168 141 T CB 0.318 69.175 68.868 -0.018 0.000 0.911 141 T HN 0.781 nan 8.240 nan 0.000 0.535 142 P HA 0.227 nan 4.420 nan 0.000 0.272 142 P C 1.187 178.499 177.300 0.020 0.000 1.240 142 P CA -0.570 62.534 63.100 0.008 0.000 0.791 142 P CB 0.627 32.351 31.700 0.040 0.000 0.978 143 I N 0.282 120.866 120.570 0.023 0.000 2.286 143 I HA -0.250 3.880 4.170 -0.067 0.000 0.248 143 I C 1.819 177.977 176.117 0.068 0.000 1.115 143 I CA 1.472 62.791 61.300 0.032 0.000 1.392 143 I CB -0.172 37.846 38.000 0.029 0.000 1.065 143 I HN 0.222 nan 8.210 nan 0.000 0.418 144 F N 1.794 121.717 119.950 -0.046 0.000 2.206 144 F HA -0.191 4.296 4.527 -0.067 0.000 0.298 144 F C 1.848 177.654 175.800 0.009 0.000 1.090 144 F CA 1.878 59.860 58.000 -0.030 0.000 1.323 144 F CB -0.417 38.550 39.000 -0.055 0.000 1.028 144 F HN 0.151 nan 8.300 nan 0.000 0.492 145 D N 0.088 120.513 120.400 0.042 0.000 2.106 145 D HA -0.247 4.353 4.640 -0.067 0.000 0.191 145 D C 1.936 178.180 176.300 -0.093 0.000 0.997 145 D CA 1.686 55.667 54.000 -0.031 0.000 0.834 145 D CB -0.432 40.384 40.800 0.026 0.000 0.956 145 D HN 0.208 nan 8.370 nan 0.000 0.448 146 N N 0.382 119.042 118.700 -0.066 0.000 2.069 146 N HA -0.125 4.575 4.740 -0.067 0.000 0.191 146 N C 2.001 177.441 175.510 -0.117 0.000 1.031 146 N CA 0.687 53.694 53.050 -0.071 0.000 0.852 146 N CB -0.327 38.134 38.487 -0.042 0.000 1.018 146 N HN 0.284 nan 8.380 nan 0.000 0.423 147 I N 1.071 121.538 120.570 -0.171 0.000 2.194 147 I HA -0.250 3.880 4.170 -0.067 0.000 0.246 147 I C 1.937 177.886 176.117 -0.280 0.000 1.093 147 I CA 0.800 61.965 61.300 -0.224 0.000 1.355 147 I CB -0.183 37.654 38.000 -0.272 0.000 1.046 147 I HN 0.076 nan 8.210 nan 0.000 0.413 148 I N 0.767 121.103 120.570 -0.390 0.000 2.252 148 I HA -0.233 3.897 4.170 -0.067 0.000 0.245 148 I C 2.837 178.864 176.117 -0.151 0.000 1.102 148 I CA 1.875 62.992 61.300 -0.305 0.000 1.385 148 I CB -1.279 36.539 38.000 -0.304 0.000 1.064 148 I HN 0.333 nan 8.210 nan 0.000 0.414 149 S N 0.434 116.062 115.700 -0.119 0.000 2.469 149 S HA -0.198 4.232 4.470 -0.067 0.000 0.238 149 S C 1.687 176.252 174.600 -0.059 0.000 0.998 149 S CA 0.777 58.935 58.200 -0.070 0.000 0.957 149 S CB -0.507 62.660 63.200 -0.055 0.000 0.764 149 S HN 0.550 nan 8.310 nan 0.000 0.514 150 Q N 0.686 120.443 119.800 -0.072 0.000 2.369 150 Q HA 0.145 4.445 4.340 -0.067 0.000 0.206 150 Q C 1.506 177.480 176.000 -0.044 0.000 0.963 150 Q CA 0.354 56.126 55.803 -0.052 0.000 0.894 150 Q CB -0.562 28.145 28.738 -0.052 0.000 0.965 150 Q HN 0.826 nan 8.270 nan 0.000 0.475 151 G N 1.049 109.817 108.800 -0.053 0.000 2.225 151 G HA2 -0.290 3.630 3.960 -0.067 0.000 0.267 151 G HA3 -0.290 3.630 3.960 -0.067 0.000 0.267 151 G C 0.773 175.658 174.900 -0.026 0.000 1.024 151 G CA 0.574 45.653 45.100 -0.036 0.000 0.784 151 G HN 0.377 nan 8.290 nan 0.000 0.507 152 V N -2.944 116.951 119.914 -0.033 0.000 2.949 152 V HA 0.456 4.536 4.120 -0.067 0.000 0.245 152 V C 1.641 177.732 176.094 -0.006 0.000 1.086 152 V CA 0.565 62.855 62.300 -0.017 0.000 1.097 152 V CB -0.224 31.588 31.823 -0.019 0.000 0.762 152 V HN 0.346 nan 8.190 nan 0.000 0.470 153 L N 1.640 122.857 121.223 -0.011 0.000 2.397 153 L HA 0.260 4.560 4.340 -0.067 0.000 0.271 153 L C 1.778 178.667 176.870 0.031 0.000 1.148 153 L CA 0.080 54.932 54.840 0.021 0.000 0.825 153 L CB 0.838 42.917 42.059 0.033 0.000 1.117 153 L HN 0.203 nan 8.230 nan 0.000 0.456 154 K N 1.584 122.011 120.400 0.044 0.000 2.089 154 K HA -0.132 4.148 4.320 -0.067 0.000 0.210 154 K C 0.241 176.868 176.600 0.046 0.000 1.048 154 K CA 1.409 57.721 56.287 0.042 0.000 0.926 154 K CB 0.347 32.875 32.500 0.047 0.000 0.714 154 K HN 0.549 nan 8.250 nan 0.000 0.448 155 E N -0.218 120.024 120.200 0.070 0.000 2.429 155 E HA 0.053 4.363 4.350 -0.067 0.000 0.276 155 E C -1.465 175.215 176.600 0.134 0.000 0.953 155 E CA -0.580 55.865 56.400 0.076 0.000 0.787 155 E CB 1.614 31.351 29.700 0.061 0.000 1.307 155 E HN 0.060 nan 8.360 nan 0.000 0.458 156 D N 1.523 122.007 120.400 0.141 0.000 2.896 156 D HA 0.235 4.835 4.640 -0.067 0.000 0.240 156 D C -0.778 175.711 176.300 0.315 0.000 1.193 156 D CA -0.180 53.966 54.000 0.244 0.000 0.983 156 D CB -0.380 40.524 40.800 0.173 0.000 1.074 156 D HN 0.241 nan 8.370 nan 0.000 0.496 157 V N -0.807 119.299 119.914 0.321 0.000 3.147 157 V HA 0.863 4.943 4.120 -0.067 0.000 0.306 157 V C -1.304 174.853 176.094 0.105 0.000 1.209 157 V CA -1.133 61.216 62.300 0.082 0.000 1.023 157 V CB 1.842 33.644 31.823 -0.036 0.000 1.059 157 V HN 0.049 nan 8.190 nan 0.000 0.435 158 F N 0.920 120.791 119.950 -0.131 0.000 2.601 158 F HA 0.992 5.479 4.527 -0.066 0.000 0.309 158 F C -0.318 175.480 175.800 -0.003 0.000 1.089 158 F CA -0.499 57.414 58.000 -0.146 0.000 0.940 158 F CB 1.549 40.284 39.000 -0.441 0.000 1.273 158 F HN 0.798 nan 8.300 nan 0.000 0.450 159 S N 0.884 116.713 115.700 0.215 0.000 2.632 159 S HA 0.822 5.252 4.470 -0.067 0.000 0.289 159 S C -1.688 172.963 174.600 0.084 0.000 1.115 159 S CA -0.734 57.573 58.200 0.179 0.000 0.889 159 S CB 2.093 65.339 63.200 0.077 0.000 1.116 159 S HN 0.514 nan 8.310 nan 0.000 0.486 160 F N 1.347 121.115 119.950 -0.304 0.000 2.493 160 F HA 0.547 5.033 4.527 -0.069 0.000 0.329 160 F C -0.768 174.689 175.800 -0.572 0.000 1.126 160 F CA -0.821 56.963 58.000 -0.361 0.000 0.937 160 F CB 1.637 40.411 39.000 -0.375 0.000 1.146 160 F HN 0.740 nan 8.300 nan 0.000 0.442 161 Y N 4.231 124.346 120.300 -0.309 0.000 2.364 161 Y HA 0.595 5.106 4.550 -0.065 0.000 0.340 161 Y C -2.021 173.927 175.900 0.079 0.000 0.975 161 Y CA -1.372 56.652 58.100 -0.126 0.000 1.089 161 Y CB 0.871 39.367 38.460 0.059 0.000 1.192 161 Y HN 0.435 nan 8.280 nan 0.000 0.454 162 Y N 5.103 124.977 120.300 -0.710 0.000 2.331 162 Y HA 0.325 4.837 4.550 -0.062 0.000 0.334 162 Y C 0.068 175.577 175.900 -0.652 0.000 0.960 162 Y CA -1.616 56.055 58.100 -0.715 0.000 1.130 162 Y CB 1.488 39.486 38.460 -0.770 0.000 1.164 162 Y HN 0.747 nan 8.280 nan 0.000 0.458 163 N N 2.152 120.680 118.700 -0.287 0.000 2.445 163 N HA 0.321 5.021 4.740 -0.067 0.000 0.264 163 N C -0.360 175.209 175.510 0.099 0.000 1.227 163 N CA -0.697 52.349 53.050 -0.006 0.000 0.963 163 N CB 0.936 39.483 38.487 0.099 0.000 1.188 163 N HN 0.518 nan 8.380 nan 0.000 0.491 164 R N 1.020 121.499 120.500 -0.035 0.000 2.539 164 R HA 0.063 4.363 4.340 -0.067 0.000 0.275 164 R C -0.749 175.558 176.300 0.011 0.000 1.077 164 R CA -0.514 55.561 56.100 -0.041 0.000 1.097 164 R CB 0.399 30.596 30.300 -0.170 0.000 1.018 164 R HN 0.549 nan 8.270 nan 0.000 0.483 165 D N 0.706 121.114 120.400 0.013 0.000 2.390 165 D HA 0.051 4.651 4.640 -0.067 0.000 0.249 165 D C -0.389 175.911 176.300 -0.000 0.000 1.144 165 D CA 0.510 54.500 54.000 -0.016 0.000 0.880 165 D CB 1.133 41.905 40.800 -0.047 0.000 1.182 165 D HN 0.336 nan 8.370 nan 0.000 0.451 172 L N 5.920 127.220 121.223 0.129 0.000 2.559 172 L HA 0.466 4.766 4.340 -0.067 0.000 0.274 172 L C 1.466 178.415 176.870 0.131 0.000 1.205 172 L CA 1.580 56.499 54.840 0.132 0.000 0.907 172 L CB 0.442 42.607 42.059 0.177 0.000 1.153 172 L HN 0.819 nan 8.230 nan 0.000 0.490 173 G N 3.294 112.139 108.800 0.074 0.000 2.421 173 G HA2 0.377 4.297 3.960 -0.067 0.000 0.217 173 G HA3 0.377 4.297 3.960 -0.067 0.000 0.217 173 G C 0.552 175.520 174.900 0.115 0.000 1.143 173 G CA 0.600 45.734 45.100 0.056 0.000 0.784 173 G HN 1.124 nan 8.290 nan 0.000 0.541 174 G N -2.001 106.859 108.800 0.101 0.000 2.342 174 G HA2 0.506 4.426 3.960 -0.067 0.000 0.297 174 G HA3 0.506 4.426 3.960 -0.067 0.000 0.297 174 G C -2.061 172.911 174.900 0.119 0.000 1.313 174 G CA -0.287 44.859 45.100 0.076 0.000 0.830 174 G HN 0.387 nan 8.290 nan 0.000 0.506 175 Q N -0.510 119.357 119.800 0.111 0.000 2.352 175 Q HA 0.516 4.816 4.340 -0.067 0.000 0.270 175 Q C -1.788 174.129 176.000 -0.137 0.000 1.006 175 Q CA -0.695 55.123 55.803 0.025 0.000 0.880 175 Q CB 2.245 31.050 28.738 0.111 0.000 1.392 175 Q HN 0.577 nan 8.270 nan 0.000 0.401 176 I N 3.228 123.607 120.570 -0.318 0.000 2.354 176 I HA 0.401 4.531 4.170 -0.067 0.000 0.292 176 I C -0.431 175.541 176.117 -0.241 0.000 0.989 176 I CA -0.991 59.989 61.300 -0.532 0.000 1.188 176 I CB 1.858 39.301 38.000 -0.928 0.000 1.342 176 I HN 0.328 nan 8.210 nan 0.000 0.457 177 V N 7.296 127.158 119.914 -0.087 0.000 2.398 177 V HA 0.365 4.445 4.120 -0.067 0.000 0.286 177 V C 0.084 176.217 176.094 0.064 0.000 1.026 177 V CA -0.640 61.678 62.300 0.031 0.000 0.868 177 V CB 1.517 33.427 31.823 0.144 0.000 0.982 177 V HN 0.464 nan 8.190 nan 0.000 0.443 178 L N 4.688 125.960 121.223 0.081 0.000 2.260 178 L HA 0.658 4.958 4.340 -0.067 0.000 0.289 178 L C 1.211 178.217 176.870 0.227 0.000 1.057 178 L CA 0.178 55.145 54.840 0.212 0.000 0.811 178 L CB 0.793 42.974 42.059 0.203 0.000 1.184 178 L HN 0.968 nan 8.230 nan 0.000 0.429 179 G N 2.082 111.059 108.800 0.295 0.000 2.141 179 G HA2 -0.036 3.884 3.960 -0.067 0.000 0.231 179 G HA3 -0.036 3.884 3.960 -0.067 0.000 0.231 179 G C 0.206 175.192 174.900 0.143 0.000 0.984 179 G CA -0.159 45.072 45.100 0.217 0.000 0.660 179 G HN 1.184 nan 8.290 nan 0.000 0.525 180 G N -1.744 107.138 108.800 0.137 0.000 2.435 180 G HA2 0.715 4.635 3.960 -0.067 0.000 0.296 180 G HA3 0.715 4.635 3.960 -0.067 0.000 0.296 180 G C -0.964 174.028 174.900 0.152 0.000 1.240 180 G CA 0.669 45.838 45.100 0.114 0.000 0.872 180 G HN 1.123 nan 8.290 nan 0.000 0.480 181 S N -0.449 115.377 115.700 0.210 0.000 2.599 181 S HA 0.616 5.046 4.470 -0.067 0.000 0.287 181 S C -1.754 173.043 174.600 0.330 0.000 1.105 181 S CA -0.498 57.932 58.200 0.384 0.000 0.899 181 S CB 2.048 65.532 63.200 0.474 0.000 1.100 181 S HN 0.646 nan 8.310 nan 0.000 0.482 182 D N 1.733 122.349 120.400 0.360 0.000 2.412 182 D HA 0.394 4.994 4.640 -0.067 0.000 0.224 182 D C -1.872 174.305 176.300 -0.206 0.000 1.093 182 D CA -2.273 51.790 54.000 0.105 0.000 0.850 182 D CB 1.400 42.297 40.800 0.161 0.000 1.046 182 D HN 0.031 nan 8.370 nan 0.000 0.507 183 P HA -0.109 nan 4.420 nan 0.000 0.226 183 P C 0.985 177.811 177.300 -0.791 0.000 1.146 183 P CA 0.731 63.329 63.100 -0.835 0.000 0.773 183 P CB 0.363 31.789 31.700 -0.457 0.000 0.772 184 Q N -1.439 117.985 119.800 -0.626 0.000 2.378 184 Q HA -0.078 4.222 4.340 -0.067 0.000 0.205 184 Q C 1.073 176.612 176.000 -0.768 0.000 0.954 184 Q CA 1.120 56.531 55.803 -0.654 0.000 0.901 184 Q CB -0.449 27.899 28.738 -0.651 0.000 0.981 184 Q HN 0.570 nan 8.270 nan 0.000 0.483 185 H N -1.088 117.691 119.070 -0.485 0.000 2.594 185 H HA 0.162 4.679 4.556 -0.065 0.000 0.279 185 H C -0.194 174.897 175.328 -0.394 0.000 1.042 185 H CA -0.110 55.603 56.048 -0.557 0.000 1.177 185 H CB 0.130 29.462 29.762 -0.716 0.000 1.524 185 H HN 0.202 nan 8.280 nan 0.000 0.537 186 Y N -0.418 119.610 120.300 -0.453 0.000 2.588 186 Y HA 0.551 5.061 4.550 -0.067 0.000 0.343 186 Y C -0.704 175.012 175.900 -0.307 0.000 1.065 186 Y CA -1.469 56.393 58.100 -0.396 0.000 1.038 186 Y CB 1.360 39.441 38.460 -0.630 0.000 1.297 186 Y HN -0.009 nan 8.280 nan 0.000 0.467 187 E N 1.349 121.525 120.200 -0.041 0.000 2.277 187 E HA 0.678 4.988 4.350 -0.067 0.000 0.266 187 E C 0.283 176.878 176.600 -0.008 0.000 0.901 187 E CA -0.877 55.474 56.400 -0.082 0.000 0.782 187 E CB 2.109 31.769 29.700 -0.068 0.000 1.228 187 E HN 1.391 nan 8.360 nan 0.000 0.424 188 G N 2.110 110.889 108.800 -0.035 0.000 2.552 188 G HA2 -0.267 3.653 3.960 -0.067 0.000 0.265 188 G HA3 -0.267 3.653 3.960 -0.067 0.000 0.265 188 G C -0.644 174.229 174.900 -0.045 0.000 1.234 188 G CA -0.003 45.083 45.100 -0.023 0.000 0.944 188 G HN 0.703 nan 8.290 nan 0.000 0.568 189 N N -0.494 118.134 118.700 -0.120 0.000 2.362 189 N HA 0.618 5.318 4.740 -0.067 0.000 0.299 189 N C -0.780 174.424 175.510 -0.511 0.000 1.170 189 N CA -0.529 52.381 53.050 -0.234 0.000 0.825 189 N CB 1.267 39.660 38.487 -0.156 0.000 1.299 189 N HN 0.268 nan 8.380 nan 0.000 0.502 190 F N 0.854 120.551 119.950 -0.421 0.000 2.443 190 F HA 0.155 4.641 4.527 -0.067 0.000 0.353 190 F C 0.715 176.052 175.800 -0.771 0.000 1.101 190 F CA 0.312 57.952 58.000 -0.599 0.000 1.226 190 F CB 0.327 38.922 39.000 -0.676 0.000 1.140 190 F HN 0.294 nan 8.300 nan 0.000 0.557 191 H N 2.112 121.118 119.070 -0.107 0.000 2.529 191 H HA 0.403 4.919 4.556 -0.067 0.000 0.348 191 H C -1.270 173.957 175.328 -0.168 0.000 1.079 191 H CA -0.744 55.283 56.048 -0.034 0.000 1.198 191 H CB 1.086 30.905 29.762 0.095 0.000 1.521 191 H HN 0.461 nan 8.280 nan 0.000 0.514 192 Y N 1.940 122.335 120.300 0.158 0.000 2.457 192 Y HA 0.474 4.984 4.550 -0.067 0.000 0.333 192 Y C -0.376 175.542 175.900 0.031 0.000 1.119 192 Y CA -0.999 57.108 58.100 0.012 0.000 1.143 192 Y CB 1.103 39.536 38.460 -0.044 0.000 1.230 192 Y HN 0.392 nan 8.280 nan 0.000 0.469 193 I N 1.655 122.297 120.570 0.120 0.000 2.498 193 I HA 0.279 4.409 4.170 -0.067 0.000 0.290 193 I C -0.665 175.491 176.117 0.065 0.000 1.032 193 I CA -0.762 60.588 61.300 0.083 0.000 1.073 193 I CB 1.582 39.621 38.000 0.065 0.000 1.251 193 I HN 0.564 nan 8.210 nan 0.000 0.426 194 N N 4.770 123.502 118.700 0.053 0.000 2.482 194 N HA 0.444 5.144 4.740 -0.067 0.000 0.260 194 N C -0.824 174.707 175.510 0.035 0.000 1.236 194 N CA -0.588 52.486 53.050 0.039 0.000 0.938 194 N CB 0.642 39.140 38.487 0.018 0.000 1.128 194 N HN 0.398 nan 8.380 nan 0.000 0.448 195 L N 2.137 123.380 121.223 0.033 0.000 2.417 195 L HA 0.144 4.444 4.340 -0.067 0.000 0.268 195 L C 1.517 178.371 176.870 -0.027 0.000 1.158 195 L CA -0.238 54.610 54.840 0.013 0.000 0.819 195 L CB 0.598 42.641 42.059 -0.026 0.000 1.112 195 L HN 0.628 nan 8.230 nan 0.000 0.458 196 I N 1.258 121.811 120.570 -0.028 0.000 2.208 196 I HA -0.214 3.916 4.170 -0.067 0.000 0.245 196 I C 0.861 176.936 176.117 -0.070 0.000 1.097 196 I CA 1.542 62.820 61.300 -0.038 0.000 1.363 196 I CB -0.278 37.707 38.000 -0.025 0.000 1.051 196 I HN 0.676 nan 8.210 nan 0.000 0.413 197 K N -0.340 119.990 120.400 -0.116 0.000 2.575 197 K HA 0.361 4.641 4.320 -0.067 0.000 0.279 197 K C -0.754 175.667 176.600 -0.300 0.000 0.969 197 K CA -0.782 55.405 56.287 -0.165 0.000 0.868 197 K CB 0.987 33.401 32.500 -0.142 0.000 1.457 197 K HN -0.192 nan 8.250 nan 0.000 0.426 198 T N -0.437 113.906 114.554 -0.352 0.000 2.855 198 T HA 0.366 4.676 4.350 -0.067 0.000 0.314 198 T C 1.219 175.434 174.700 -0.809 0.000 1.077 198 T CA 0.706 62.422 62.100 -0.640 0.000 1.095 198 T CB 0.465 69.072 68.868 -0.436 0.000 0.987 198 T HN 1.095 nan 8.240 nan 0.000 0.546 199 G N -0.671 107.177 108.800 -1.587 0.000 2.213 199 G HA2 -0.100 3.820 3.960 -0.067 0.000 0.226 199 G HA3 -0.100 3.820 3.960 -0.067 0.000 0.226 199 G C 0.011 174.530 174.900 -0.635 0.000 0.992 199 G CA -0.022 44.487 45.100 -0.983 0.000 0.632 199 G HN 1.422 nan 8.290 nan 0.000 0.511 200 V N -0.119 119.361 119.914 -0.724 0.000 2.817 200 V HA 0.652 4.732 4.120 -0.067 0.000 0.303 200 V C -1.011 175.046 176.094 -0.062 0.000 1.151 200 V CA -1.128 61.074 62.300 -0.162 0.000 0.929 200 V CB 1.118 32.911 31.823 -0.050 0.000 1.030 200 V HN 0.448 nan 8.190 nan 0.000 0.427 201 W N 5.258 126.746 121.300 0.313 0.000 1.371 201 W HA 0.444 5.064 4.660 -0.067 0.000 0.482 201 W C 0.535 177.140 176.519 0.143 0.000 0.640 201 W CA 0.043 57.553 57.345 0.275 0.000 2.164 201 W CB 0.099 29.731 29.460 0.287 0.000 1.613 201 W HN 0.617 nan 8.180 nan 0.000 0.212 202 Q N 2.856 122.795 119.800 0.231 0.000 2.337 202 Q HA 0.588 4.888 4.340 -0.067 0.000 0.270 202 Q C -0.467 175.586 176.000 0.088 0.000 1.043 202 Q CA -0.765 55.121 55.803 0.138 0.000 0.794 202 Q CB 1.684 30.474 28.738 0.086 0.000 1.281 202 Q HN 0.456 nan 8.270 nan 0.000 0.446 203 I N -0.718 119.894 120.570 0.069 0.000 3.108 203 I HA 0.587 4.717 4.170 -0.067 0.000 0.312 203 I C -0.800 175.324 176.117 0.012 0.000 1.095 203 I CA -1.306 60.017 61.300 0.037 0.000 1.000 203 I CB 1.967 39.990 38.000 0.038 0.000 1.229 203 I HN 0.490 nan 8.210 nan 0.000 0.454 204 Q N 2.644 122.443 119.800 -0.001 0.000 2.288 204 Q HA 0.489 4.789 4.340 -0.067 0.000 0.254 204 Q C -0.988 174.987 176.000 -0.042 0.000 0.932 204 Q CA 0.012 55.807 55.803 -0.014 0.000 0.902 204 Q CB 1.295 30.024 28.738 -0.015 0.000 1.203 204 Q HN 0.750 nan 8.270 nan 0.000 0.415 205 M N 3.357 122.925 119.600 -0.054 0.000 2.465 205 M HA 0.404 4.844 4.480 -0.067 0.000 0.316 205 M C -0.797 175.462 176.300 -0.067 0.000 1.121 205 M CA -0.360 54.886 55.300 -0.090 0.000 0.934 205 M CB 1.404 33.906 32.600 -0.163 0.000 1.692 205 M HN 0.576 nan 8.290 nan 0.000 0.444 206 K N 1.948 122.317 120.400 -0.052 0.000 2.374 206 K HA 0.547 4.827 4.320 -0.067 0.000 0.202 206 K C -0.363 176.271 176.600 0.056 0.000 1.040 206 K CA -0.005 56.290 56.287 0.013 0.000 1.085 206 K CB 1.362 33.881 32.500 0.031 0.000 0.873 206 K HN 0.804 nan 8.250 nan 0.000 0.539 207 G N -0.079 108.721 108.800 0.000 0.000 2.308 207 G HA2 0.244 4.164 3.960 -0.067 0.000 0.288 207 G HA3 0.244 4.164 3.960 -0.067 0.000 0.288 207 G C -1.766 173.048 174.900 -0.144 0.000 1.722 207 G CA -0.953 44.120 45.100 -0.045 0.000 0.924 207 G HN -0.118 nan 8.290 nan 0.000 0.732 208 V N 1.217 120.995 119.914 -0.227 0.000 2.357 208 V HA 0.666 4.746 4.120 -0.067 0.000 0.284 208 V C 0.273 176.204 176.094 -0.273 0.000 1.018 208 V CA -0.726 61.339 62.300 -0.392 0.000 0.841 208 V CB 1.480 32.991 31.823 -0.521 0.000 0.991 208 V HN 0.756 nan 8.190 nan 0.000 0.437 209 S N 3.906 119.435 115.700 -0.284 0.000 2.438 209 S HA 0.516 4.946 4.470 -0.067 0.000 0.316 209 S C -0.132 174.358 174.600 -0.183 0.000 1.084 209 S CA -0.484 57.603 58.200 -0.188 0.000 1.107 209 S CB 1.543 64.652 63.200 -0.151 0.000 0.981 209 S HN 0.478 nan 8.310 nan 0.000 0.466 210 V N 4.175 124.009 119.914 -0.133 0.000 2.432 210 V HA 0.612 4.692 4.120 -0.067 0.000 0.271 210 V C 1.276 177.331 176.094 -0.064 0.000 1.046 210 V CA 0.654 62.895 62.300 -0.098 0.000 0.945 210 V CB -0.034 31.744 31.823 -0.074 0.000 0.992 210 V HN 1.188 nan 8.190 nan 0.000 0.471 211 G N 5.726 114.498 108.800 -0.047 0.000 2.595 211 G HA2 -0.295 3.625 3.960 -0.067 0.000 0.297 211 G HA3 -0.295 3.625 3.960 -0.067 0.000 0.297 211 G C 0.756 175.630 174.900 -0.044 0.000 1.181 211 G CA 0.465 45.546 45.100 -0.032 0.000 0.963 211 G HN 0.847 nan 8.290 nan 0.000 0.541 212 S N 0.353 116.027 115.700 -0.044 0.000 2.701 212 S HA 0.517 4.947 4.470 -0.067 0.000 0.242 212 S C 0.323 174.889 174.600 -0.057 0.000 1.025 212 S CA 0.889 59.059 58.200 -0.051 0.000 1.016 212 S CB 0.686 63.862 63.200 -0.040 0.000 0.977 212 S HN 1.682 nan 8.310 nan 0.000 0.546 213 S N 1.515 117.181 115.700 -0.057 0.000 2.498 213 S HA 0.402 4.832 4.470 -0.067 0.000 0.317 213 S C -0.279 174.282 174.600 -0.065 0.000 1.090 213 S CA -0.563 57.604 58.200 -0.054 0.000 1.089 213 S CB 1.054 64.230 63.200 -0.040 0.000 0.997 213 S HN 0.035 nan 8.310 nan 0.000 0.470 214 T N 5.149 119.662 114.554 -0.069 0.000 2.800 214 T HA 0.122 4.432 4.350 -0.067 0.000 0.266 214 T C 1.204 175.873 174.700 -0.051 0.000 0.939 214 T CA -0.096 61.960 62.100 -0.072 0.000 1.199 214 T CB -0.488 68.340 68.868 -0.067 0.000 0.899 214 T HN 0.631 nan 8.240 nan 0.000 0.555 215 L N 2.624 123.814 121.223 -0.054 0.000 2.446 215 L HA 0.317 4.617 4.340 -0.067 0.000 0.219 215 L C 0.524 177.392 176.870 -0.003 0.000 1.116 215 L CA 0.699 55.521 54.840 -0.029 0.000 0.844 215 L CB -0.096 41.944 42.059 -0.032 0.000 0.970 215 L HN 0.468 nan 8.230 nan 0.000 0.457 216 L N -2.954 118.264 121.223 -0.009 0.000 2.403 216 L HA 0.276 4.576 4.340 -0.067 0.000 0.253 216 L C 0.503 177.384 176.870 0.019 0.000 1.045 216 L CA -0.512 54.355 54.840 0.045 0.000 0.845 216 L CB 2.201 44.344 42.059 0.140 0.000 1.447 216 L HN -0.142 nan 8.230 nan 0.000 0.411 217 c N 1.387 120.031 118.600 0.074 0.000 4.233 217 c HA -0.129 4.401 4.570 -0.067 0.000 0.292 217 c C 0.924 175.023 174.090 0.015 0.000 1.469 217 c CA 0.702 57.058 56.329 0.045 0.000 2.013 217 c CB -2.309 40.170 42.510 -0.052 0.000 1.282 217 c HN 0.821 nan 8.230 nan 0.000 0.796 218 E N 0.490 120.700 120.200 0.017 0.000 2.398 218 E HA 0.224 4.534 4.350 -0.067 0.000 0.263 218 E C 0.754 177.370 176.600 0.027 0.000 1.046 218 E CA 0.734 57.145 56.400 0.017 0.000 0.908 218 E CB 0.334 30.040 29.700 0.009 0.000 0.963 218 E HN 0.600 nan 8.360 nan 0.000 0.431 219 D N 0.430 120.845 120.400 0.024 0.000 3.006 219 D HA -0.141 4.459 4.640 -0.067 0.000 0.205 219 D C 0.619 176.937 176.300 0.029 0.000 1.075 219 D CA 1.667 55.683 54.000 0.026 0.000 1.000 219 D CB -1.381 39.436 40.800 0.028 0.000 1.097 219 D HN 1.035 nan 8.370 nan 0.000 0.426 220 G N -0.415 108.401 108.800 0.026 0.000 2.819 220 G HA2 0.005 3.924 3.960 -0.067 0.000 0.682 220 G HA3 0.005 3.924 3.960 -0.067 0.000 0.682 220 G C 0.283 175.206 174.900 0.040 0.000 1.481 220 G CA 0.282 45.394 45.100 0.021 0.000 0.904 220 G HN 1.351 nan 8.290 nan 0.000 0.563 221 c N -0.754 117.865 118.600 0.032 0.000 3.272 221 c HA 0.837 5.367 4.570 -0.067 0.000 0.363 221 c C -0.224 173.902 174.090 0.059 0.000 1.514 221 c CA -1.260 55.117 56.329 0.080 0.000 1.185 221 c CB 0.762 43.375 42.510 0.173 0.000 1.716 221 c HN 1.233 nan 8.230 nan 0.000 0.440 222 L N 1.562 122.855 121.223 0.117 0.000 2.334 222 L HA 0.779 5.079 4.340 -0.067 0.000 0.275 222 L C 0.285 177.227 176.870 0.120 0.000 1.036 222 L CA -0.454 54.441 54.840 0.092 0.000 0.807 222 L CB 1.479 43.594 42.059 0.093 0.000 1.231 222 L HN 1.065 nan 8.230 nan 0.000 0.438 223 A N 2.905 125.759 122.820 0.056 0.000 2.357 223 A HA 0.633 4.913 4.320 -0.067 0.000 0.295 223 A C -1.158 176.458 177.584 0.053 0.000 1.121 223 A CA -0.447 51.613 52.037 0.038 0.000 0.742 223 A CB 1.331 20.267 19.000 -0.108 0.000 1.181 223 A HN 0.549 nan 8.150 nan 0.000 0.454 224 L N 3.596 124.871 121.223 0.088 0.000 2.290 224 L HA 0.550 4.850 4.340 -0.067 0.000 0.284 224 L C -0.509 176.415 176.870 0.089 0.000 1.078 224 L CA 0.061 54.969 54.840 0.113 0.000 0.815 224 L CB 1.494 43.628 42.059 0.125 0.000 1.162 224 L HN 0.406 nan 8.230 nan 0.000 0.435 225 V N 4.810 124.812 119.914 0.148 0.000 2.288 225 V HA 0.291 4.371 4.120 -0.067 0.000 0.266 225 V C -0.491 175.689 176.094 0.142 0.000 1.048 225 V CA -0.485 61.894 62.300 0.132 0.000 0.842 225 V CB 0.635 32.557 31.823 0.164 0.000 1.064 225 V HN 0.692 nan 8.190 nan 0.000 0.472 226 D N 3.365 123.807 120.400 0.070 0.000 2.461 226 D HA 0.206 4.806 4.640 -0.067 0.000 0.240 226 D C 1.358 177.647 176.300 -0.018 0.000 1.094 226 D CA -0.181 53.839 54.000 0.033 0.000 0.868 226 D CB 1.936 42.781 40.800 0.075 0.000 1.062 226 D HN 0.563 nan 8.370 nan 0.000 0.530 227 T N -0.160 114.293 114.554 -0.168 0.000 3.072 227 T HA 0.047 4.356 4.350 -0.067 0.000 0.266 227 T C 1.642 176.391 174.700 0.081 0.000 1.127 227 T CA 0.616 62.599 62.100 -0.195 0.000 1.107 227 T CB 0.142 68.543 68.868 -0.778 0.000 0.910 227 T HN 0.300 nan 8.240 nan 0.000 0.513 228 G N 0.670 109.495 108.800 0.043 0.000 2.838 228 G HA2 0.500 4.420 3.960 -0.067 0.000 0.210 228 G HA3 0.500 4.420 3.960 -0.067 0.000 0.210 228 G C 0.551 175.493 174.900 0.070 0.000 1.153 228 G CA 0.039 45.177 45.100 0.063 0.000 0.778 228 G HN 0.795 nan 8.290 nan 0.000 0.539 229 A N 0.321 123.188 122.820 0.079 0.000 2.328 229 A HA 0.609 4.889 4.320 -0.067 0.000 0.284 229 A C 1.416 179.019 177.584 0.031 0.000 1.160 229 A CA 0.001 52.075 52.037 0.063 0.000 0.818 229 A CB 0.919 19.973 19.000 0.090 0.000 1.087 229 A HN 0.102 nan 8.150 nan 0.000 0.504 230 S N 0.643 116.263 115.700 -0.134 0.000 2.406 230 S HA 0.036 4.466 4.470 -0.067 0.000 0.228 230 S C -0.075 174.307 174.600 -0.364 0.000 1.020 230 S CA 1.320 59.291 58.200 -0.382 0.000 0.965 230 S CB -0.323 62.343 63.200 -0.889 0.000 0.798 230 S HN 0.694 nan 8.310 nan 0.000 0.488 231 Y N -0.593 119.813 120.300 0.178 0.000 2.633 231 Y HA 0.550 5.058 4.550 -0.071 0.000 0.339 231 Y C -0.009 176.005 175.900 0.191 0.000 1.045 231 Y CA -1.753 56.472 58.100 0.207 0.000 1.098 231 Y CB 0.447 39.041 38.460 0.225 0.000 1.296 231 Y HN -0.122 nan 8.280 nan 0.000 0.494 232 I N 2.166 122.971 120.570 0.393 0.000 2.533 232 I HA 0.235 4.365 4.170 -0.067 0.000 0.284 232 I C 0.065 176.371 176.117 0.316 0.000 1.109 232 I CA 0.250 61.728 61.300 0.297 0.000 1.412 232 I CB 0.473 38.648 38.000 0.291 0.000 1.396 232 I HN 0.628 nan 8.210 nan 0.000 0.543 233 S N 4.811 120.660 115.700 0.248 0.000 2.542 233 S HA 0.906 5.336 4.470 -0.067 0.000 0.293 233 S C -0.524 174.049 174.600 -0.043 0.000 1.089 233 S CA -0.566 57.721 58.200 0.145 0.000 0.961 233 S CB 2.192 65.485 63.200 0.155 0.000 1.062 233 S HN 0.783 nan 8.310 nan 0.000 0.483 234 G N 0.822 109.437 108.800 -0.308 0.000 2.733 234 G HA2 0.619 4.539 3.960 -0.067 0.000 0.288 234 G HA3 0.619 4.539 3.960 -0.067 0.000 0.288 234 G C -0.358 174.263 174.900 -0.465 0.000 1.373 234 G CA -0.428 44.192 45.100 -0.800 0.000 0.895 234 G HN 1.501 nan 8.290 nan 0.000 0.479 235 S N -0.497 114.916 115.700 -0.478 0.000 2.558 235 S HA 0.101 4.531 4.470 -0.067 0.000 0.287 235 S C 1.616 176.106 174.600 -0.184 0.000 1.321 235 S CA 0.906 58.964 58.200 -0.238 0.000 1.048 235 S CB 0.686 63.779 63.200 -0.178 0.000 0.844 235 S HN 0.673 nan 8.310 nan 0.000 0.512 236 T N 3.447 117.951 114.554 -0.083 0.000 2.594 236 T HA -0.247 4.063 4.350 -0.067 0.000 0.266 236 T C 2.197 176.872 174.700 -0.042 0.000 1.070 236 T CA 2.444 64.526 62.100 -0.031 0.000 1.166 236 T CB -1.273 67.596 68.868 0.001 0.000 0.862 236 T HN 0.953 nan 8.240 nan 0.000 0.436 237 S N 1.790 117.463 115.700 -0.044 0.000 2.368 237 S HA -0.113 4.317 4.470 -0.067 0.000 0.225 237 S C 2.381 176.952 174.600 -0.048 0.000 1.030 237 S CA 1.342 59.525 58.200 -0.030 0.000 0.999 237 S CB -0.704 62.488 63.200 -0.014 0.000 0.844 237 S HN 0.475 nan 8.310 nan 0.000 0.459 238 S N 2.147 117.793 115.700 -0.090 0.000 2.370 238 S HA -0.004 4.426 4.470 -0.067 0.000 0.226 238 S C 1.806 176.333 174.600 -0.122 0.000 1.033 238 S CA 1.222 59.369 58.200 -0.087 0.000 1.011 238 S CB -0.458 62.624 63.200 -0.197 0.000 0.852 238 S HN 0.359 nan 8.310 nan 0.000 0.457 239 I N 2.043 122.493 120.570 -0.200 0.000 2.286 239 I HA -0.088 4.042 4.170 -0.067 0.000 0.245 239 I C 2.377 178.345 176.117 -0.248 0.000 1.104 239 I CA 1.005 62.164 61.300 -0.236 0.000 1.397 239 I CB -1.634 36.227 38.000 -0.232 0.000 1.072 239 I HN 0.355 nan 8.210 nan 0.000 0.417 240 E N 0.975 121.101 120.200 -0.122 0.000 2.068 240 E HA -0.286 4.024 4.350 -0.067 0.000 0.207 240 E C 2.191 178.750 176.600 -0.068 0.000 1.032 240 E CA 1.686 58.056 56.400 -0.051 0.000 0.839 240 E CB -0.183 29.525 29.700 0.013 0.000 0.758 240 E HN 0.445 nan 8.360 nan 0.000 0.457 241 K N 0.323 120.694 120.400 -0.048 0.000 2.032 241 K HA -0.189 4.091 4.320 -0.067 0.000 0.209 241 K C 2.346 178.920 176.600 -0.044 0.000 1.048 241 K CA 1.064 57.335 56.287 -0.027 0.000 0.927 241 K CB -0.376 32.124 32.500 0.000 0.000 0.712 241 K HN 0.072 nan 8.250 nan 0.000 0.441 242 L N 0.992 122.178 121.223 -0.061 0.000 2.083 242 L HA -0.167 4.133 4.340 -0.067 0.000 0.209 242 L C 2.194 178.995 176.870 -0.115 0.000 1.083 242 L CA 1.575 56.374 54.840 -0.068 0.000 0.752 242 L CB -0.206 41.829 42.059 -0.040 0.000 0.899 242 L HN 0.152 nan 8.230 nan 0.000 0.433 243 M N -0.942 118.537 119.600 -0.202 0.000 2.160 243 M HA -0.140 4.300 4.480 -0.067 0.000 0.264 243 M C 2.230 178.487 176.300 -0.072 0.000 1.073 243 M CA 1.389 56.553 55.300 -0.227 0.000 1.142 243 M CB -1.174 31.067 32.600 -0.598 0.000 1.358 243 M HN 0.387 nan 8.290 nan 0.000 0.422 244 E N 0.199 120.374 120.200 -0.043 0.000 2.267 244 E HA -0.129 4.181 4.350 -0.067 0.000 0.197 244 E C 1.632 178.230 176.600 -0.005 0.000 0.998 244 E CA 1.084 57.484 56.400 0.000 0.000 0.830 244 E CB 0.188 29.892 29.700 0.006 0.000 0.751 244 E HN 0.440 nan 8.360 nan 0.000 0.491 245 A N -0.052 122.756 122.820 -0.020 0.000 2.178 245 A HA 0.073 4.353 4.320 -0.067 0.000 0.211 245 A C 1.791 179.372 177.584 -0.005 0.000 1.157 245 A CA 0.220 52.249 52.037 -0.014 0.000 0.780 245 A CB 0.106 19.091 19.000 -0.024 0.000 0.828 245 A HN 0.239 nan 8.150 nan 0.000 0.476 246 L N -2.124 119.098 121.223 -0.001 0.000 2.590 246 L HA 0.275 4.575 4.340 -0.067 0.000 0.227 246 L C 1.702 178.594 176.870 0.037 0.000 1.099 246 L CA 0.655 55.512 54.840 0.028 0.000 0.872 246 L CB 0.300 42.386 42.059 0.045 0.000 1.088 246 L HN 0.506 nan 8.230 nan 0.000 0.479 247 G N 0.379 109.197 108.800 0.029 0.000 2.176 247 G HA2 -0.275 3.645 3.960 -0.067 0.000 0.253 247 G HA3 -0.275 3.645 3.960 -0.067 0.000 0.253 247 G C 0.421 175.352 174.900 0.051 0.000 0.979 247 G CA 0.019 45.139 45.100 0.034 0.000 0.641 247 G HN 0.454 nan 8.290 nan 0.000 0.530 248 A N 0.430 123.291 122.820 0.068 0.000 2.440 248 A HA 0.624 4.904 4.320 -0.067 0.000 0.251 248 A C 0.505 178.193 177.584 0.174 0.000 1.089 248 A CA 0.343 52.449 52.037 0.116 0.000 0.779 248 A CB 0.424 19.500 19.000 0.126 0.000 1.022 248 A HN 0.372 nan 8.150 nan 0.000 0.492 249 K N 1.617 122.110 120.400 0.155 0.000 2.259 249 K HA 0.319 4.599 4.320 -0.067 0.000 0.252 249 K C -0.652 175.956 176.600 0.014 0.000 0.936 249 K CA -0.880 55.475 56.287 0.112 0.000 0.810 249 K CB 2.401 34.925 32.500 0.040 0.000 1.143 249 K HN 0.722 nan 8.250 nan 0.000 0.427 250 K N 3.243 123.560 120.400 -0.139 0.000 2.383 250 K HA 0.037 4.317 4.320 -0.067 0.000 0.286 250 K C 0.462 176.873 176.600 -0.315 0.000 1.051 250 K CA 0.010 55.989 56.287 -0.513 0.000 0.974 250 K CB 0.786 32.937 32.500 -0.583 0.000 0.968 250 K HN 0.522 nan 8.250 nan 0.000 0.475 251 R N 3.229 123.541 120.500 -0.313 0.000 0.731 251 R HA 0.107 4.407 4.340 -0.067 0.000 0.058 251 R C 1.029 177.180 176.300 -0.249 0.000 0.705 251 R CA -0.154 55.827 56.100 -0.198 0.000 2.145 251 R CB -0.162 30.068 30.300 -0.116 0.000 0.622 251 R HN 0.568 nan 8.270 nan 0.000 0.779 252 L N -0.658 120.431 121.223 -0.224 0.000 2.187 252 L HA 0.100 4.400 4.340 -0.067 0.000 0.197 252 L C 1.834 178.322 176.870 -0.637 0.000 1.090 252 L CA 1.689 56.290 54.840 -0.398 0.000 0.781 252 L CB -0.776 41.106 42.059 -0.295 0.000 0.956 252 L HN 0.460 nan 8.230 nan 0.000 0.463 253 F N -1.248 118.665 119.950 -0.063 0.000 2.746 253 F HA 0.232 4.720 4.527 -0.066 0.000 0.320 253 F C 0.571 176.338 175.800 -0.055 0.000 1.097 253 F CA -0.852 57.134 58.000 -0.024 0.000 1.195 253 F CB 0.565 39.603 39.000 0.064 0.000 1.056 253 F HN 0.007 nan 8.300 nan 0.000 0.562 254 D N -0.845 119.548 120.400 -0.011 0.000 2.384 254 D HA 0.269 4.869 4.640 -0.067 0.000 0.250 254 D C -1.119 175.004 176.300 -0.296 0.000 1.029 254 D CA -0.219 53.711 54.000 -0.117 0.000 0.990 254 D CB 1.805 42.610 40.800 0.008 0.000 1.175 254 D HN -0.059 nan 8.370 nan 0.000 0.532 255 Y N -0.237 119.968 120.300 -0.157 0.000 2.409 255 Y HA 0.383 4.893 4.550 -0.066 0.000 0.343 255 Y C 0.131 176.006 175.900 -0.041 0.000 0.973 255 Y CA -0.831 57.216 58.100 -0.088 0.000 1.064 255 Y CB 2.054 40.458 38.460 -0.093 0.000 1.207 255 Y HN 0.100 nan 8.280 nan 0.000 0.452 256 V N 1.691 121.674 119.914 0.115 0.000 2.876 256 V HA 0.963 5.043 4.120 -0.067 0.000 0.312 256 V C -0.897 175.240 176.094 0.071 0.000 1.085 256 V CA -1.012 61.333 62.300 0.075 0.000 0.945 256 V CB 1.249 33.091 31.823 0.032 0.000 1.017 256 V HN 0.637 nan 8.190 nan 0.000 0.428 257 V N 0.546 120.491 119.914 0.051 0.000 3.126 257 V HA 0.685 4.765 4.120 -0.067 0.000 0.314 257 V C -0.246 175.856 176.094 0.013 0.000 1.138 257 V CA -1.259 61.059 62.300 0.029 0.000 1.034 257 V CB 1.746 33.578 31.823 0.015 0.000 1.075 257 V HN 0.956 nan 8.190 nan 0.000 0.442 258 K N 0.525 120.927 120.400 0.003 0.000 2.339 258 K HA 0.296 4.576 4.320 -0.067 0.000 0.286 258 K C 0.627 177.215 176.600 -0.020 0.000 1.050 258 K CA -0.144 56.141 56.287 -0.002 0.000 0.956 258 K CB 0.782 33.282 32.500 -0.001 0.000 0.990 258 K HN 0.805 nan 8.250 nan 0.000 0.475 259 c N 2.549 121.140 118.600 -0.015 0.000 2.413 259 c HA -0.102 4.428 4.570 -0.067 0.000 0.292 259 c C 2.022 176.064 174.090 -0.081 0.000 1.435 259 c CA 0.742 57.048 56.329 -0.039 0.000 1.791 259 c CB -1.502 41.009 42.510 0.002 0.000 1.784 259 c HN 0.898 nan 8.230 nan 0.000 0.548 260 N N 0.801 119.472 118.700 -0.047 0.000 2.409 260 N HA -0.061 4.639 4.740 -0.067 0.000 0.174 260 N C 1.247 176.714 175.510 -0.073 0.000 1.037 260 N CA 0.753 53.775 53.050 -0.047 0.000 0.898 260 N CB -0.369 38.118 38.487 0.001 0.000 1.010 260 N HN 0.576 nan 8.380 nan 0.000 0.445 261 E N 0.767 120.929 120.200 -0.063 0.000 2.122 261 E HA 0.070 4.380 4.350 -0.067 0.000 0.190 261 E C 1.995 178.541 176.600 -0.090 0.000 0.977 261 E CA 0.552 56.917 56.400 -0.057 0.000 0.820 261 E CB -0.321 29.361 29.700 -0.030 0.000 0.770 261 E HN 0.436 nan 8.360 nan 0.000 0.462 262 G N 2.735 111.467 108.800 -0.114 0.000 2.816 262 G HA2 -0.293 3.627 3.960 -0.067 0.000 0.229 262 G HA3 -0.293 3.627 3.960 -0.067 0.000 0.229 262 G C -0.900 173.880 174.900 -0.200 0.000 1.158 262 G CA 1.428 46.430 45.100 -0.164 0.000 0.761 262 G HN 0.285 nan 8.290 nan 0.000 0.636 263 P HA 0.034 nan 4.420 nan 0.000 0.231 263 P C 1.454 178.685 177.300 -0.115 0.000 1.158 263 P CA 1.850 64.825 63.100 -0.208 0.000 0.763 263 P CB -0.152 31.394 31.700 -0.257 0.000 0.805 264 T N -5.420 109.081 114.554 -0.088 0.000 3.129 264 T HA 0.249 4.559 4.350 -0.067 0.000 0.267 264 T C 0.436 175.121 174.700 -0.025 0.000 1.018 264 T CA -0.355 61.719 62.100 -0.044 0.000 0.903 264 T CB -0.444 68.406 68.868 -0.030 0.000 1.067 264 T HN -0.213 nan 8.240 nan 0.000 0.549 265 L N 3.474 124.675 121.223 -0.036 0.000 2.473 265 L HA 0.401 4.701 4.340 -0.067 0.000 0.268 265 L C -1.785 175.126 176.870 0.068 0.000 1.215 265 L CA -1.533 53.320 54.840 0.022 0.000 0.823 265 L CB -0.021 42.058 42.059 0.033 0.000 1.099 265 L HN 0.134 nan 8.230 nan 0.000 0.483 266 P HA 0.175 nan 4.420 nan 0.000 0.279 266 P C -1.177 176.215 177.300 0.154 0.000 1.252 266 P CA -0.706 62.448 63.100 0.090 0.000 0.811 266 P CB 0.543 32.271 31.700 0.046 0.000 1.035 267 D N 0.685 121.146 120.400 0.102 0.000 2.449 267 D HA 0.143 4.743 4.640 -0.067 0.000 0.236 267 D C 0.229 176.527 176.300 -0.002 0.000 1.149 267 D CA 0.717 54.775 54.000 0.097 0.000 0.878 267 D CB 0.095 40.926 40.800 0.052 0.000 1.198 267 D HN 0.238 nan 8.370 nan 0.000 0.446 268 I N 1.033 121.569 120.570 -0.056 0.000 2.433 268 I HA 0.200 4.330 4.170 -0.067 0.000 0.292 268 I C -0.037 175.954 176.117 -0.210 0.000 1.001 268 I CA -0.470 60.691 61.300 -0.231 0.000 1.119 268 I CB 1.652 39.418 38.000 -0.390 0.000 1.289 268 I HN 0.050 nan 8.210 nan 0.000 0.438 269 S N 5.371 120.869 115.700 -0.337 0.000 2.473 269 S HA 0.632 5.062 4.470 -0.067 0.000 0.307 269 S C -0.833 173.504 174.600 -0.438 0.000 1.094 269 S CA -0.445 57.626 58.200 -0.215 0.000 1.070 269 S CB 0.861 63.990 63.200 -0.118 0.000 1.019 269 S HN 0.249 nan 8.310 nan 0.000 0.480 270 F N 2.361 122.362 119.950 0.084 0.000 2.426 270 F HA 0.314 4.801 4.527 -0.067 0.000 0.348 270 F C 0.692 176.573 175.800 0.135 0.000 1.124 270 F CA -0.621 57.396 58.000 0.028 0.000 1.008 270 F CB 0.961 39.965 39.000 0.007 0.000 1.139 270 F HN 0.585 nan 8.300 nan 0.000 0.452 271 H N 5.572 124.684 119.070 0.070 0.000 2.690 271 H HA 0.572 5.087 4.556 -0.067 0.000 0.289 271 H C -1.329 174.050 175.328 0.084 0.000 1.089 271 H CA -0.495 55.588 56.048 0.058 0.000 1.299 271 H CB 0.569 30.321 29.762 -0.017 0.000 1.405 271 H HN 0.594 nan 8.280 nan 0.000 0.463 272 L N 3.771 125.015 121.223 0.035 0.000 2.406 272 L HA 0.273 4.573 4.340 -0.067 0.000 0.272 272 L C 0.844 177.726 176.870 0.020 0.000 0.980 272 L CA -0.651 54.193 54.840 0.006 0.000 0.831 272 L CB 2.081 44.173 42.059 0.055 0.000 1.253 272 L HN 0.921 nan 8.230 nan 0.000 0.406 273 G N 1.910 110.663 108.800 -0.077 0.000 2.395 273 G HA2 -0.090 3.830 3.960 -0.067 0.000 0.300 273 G HA3 -0.090 3.830 3.960 -0.067 0.000 0.300 273 G C 0.890 175.753 174.900 -0.063 0.000 0.998 273 G CA 0.718 45.796 45.100 -0.037 0.000 1.046 273 G HN 1.486 nan 8.290 nan 0.000 0.513 274 G N -1.080 107.580 108.800 -0.234 0.000 2.371 274 G HA2 -0.117 3.803 3.960 -0.067 0.000 0.299 274 G HA3 -0.117 3.803 3.960 -0.067 0.000 0.299 274 G C 0.085 175.016 174.900 0.051 0.000 1.014 274 G CA 1.480 46.570 45.100 -0.016 0.000 1.097 274 G HN 1.564 nan 8.290 nan 0.000 0.512 275 K N -0.530 119.907 120.400 0.060 0.000 2.542 275 K HA 0.437 4.717 4.320 -0.067 0.000 0.259 275 K C -0.952 175.623 176.600 -0.041 0.000 0.932 275 K CA -0.931 55.302 56.287 -0.091 0.000 0.820 275 K CB 1.318 33.648 32.500 -0.284 0.000 1.345 275 K HN 0.022 nan 8.250 nan 0.000 0.432 276 E N 3.143 123.233 120.200 -0.184 0.000 2.109 276 E HA 0.161 4.471 4.350 -0.067 0.000 0.278 276 E C -1.228 175.183 176.600 -0.315 0.000 0.954 276 E CA -0.402 55.937 56.400 -0.101 0.000 0.779 276 E CB 0.884 30.530 29.700 -0.091 0.000 1.093 276 E HN 0.410 nan 8.360 nan 0.000 0.401 277 Y N 1.241 121.560 120.300 0.032 0.000 2.434 277 Y HA 0.170 4.680 4.550 -0.066 0.000 0.341 277 Y C 0.530 176.590 175.900 0.268 0.000 0.965 277 Y CA -0.447 57.630 58.100 -0.040 0.000 1.205 277 Y CB 1.099 39.374 38.460 -0.308 0.000 1.121 277 Y HN 0.115 nan 8.280 nan 0.000 0.507 278 T N 5.210 119.990 114.554 0.377 0.000 2.795 278 T HA 0.485 4.795 4.350 -0.067 0.000 0.282 278 T C -0.203 174.691 174.700 0.322 0.000 0.980 278 T CA -0.700 61.573 62.100 0.287 0.000 1.012 278 T CB 0.605 69.560 68.868 0.145 0.000 0.936 278 T HN 0.352 nan 8.240 nan 0.000 0.457 279 L N 4.102 125.498 121.223 0.289 0.000 2.296 279 L HA 0.434 4.734 4.340 -0.067 0.000 0.286 279 L C 1.329 178.353 176.870 0.256 0.000 1.023 279 L CA -0.854 54.136 54.840 0.250 0.000 0.812 279 L CB 1.450 43.705 42.059 0.327 0.000 1.223 279 L HN 0.796 nan 8.230 nan 0.000 0.421 280 T N -1.320 113.354 114.554 0.200 0.000 2.814 280 T HA 0.115 4.425 4.350 -0.067 0.000 0.284 280 T C 1.381 176.188 174.700 0.179 0.000 0.998 280 T CA 0.013 62.220 62.100 0.178 0.000 0.935 280 T CB 1.207 70.117 68.868 0.071 0.000 1.167 280 T HN 0.656 nan 8.240 nan 0.000 0.545 281 S N 0.353 116.038 115.700 -0.026 0.000 2.382 281 S HA -0.058 4.372 4.470 -0.067 0.000 0.228 281 S C 2.432 176.792 174.600 -0.400 0.000 1.027 281 S CA 0.801 58.746 58.200 -0.426 0.000 0.991 281 S CB -1.352 61.679 63.200 -0.282 0.000 0.823 281 S HN 1.063 nan 8.310 nan 0.000 0.469 282 A N 2.292 125.004 122.820 -0.180 0.000 2.024 282 A HA -0.110 4.170 4.320 -0.067 0.000 0.220 282 A C 1.841 179.359 177.584 -0.110 0.000 1.164 282 A CA 1.595 53.556 52.037 -0.126 0.000 0.643 282 A CB -0.627 18.339 19.000 -0.055 0.000 0.806 282 A HN 0.651 nan 8.150 nan 0.000 0.451 283 D N -1.783 118.582 120.400 -0.058 0.000 2.289 283 D HA -0.022 4.578 4.640 -0.067 0.000 0.207 283 D C 1.104 177.433 176.300 0.047 0.000 0.966 283 D CA 1.364 55.366 54.000 0.003 0.000 0.868 283 D CB -0.089 40.743 40.800 0.053 0.000 0.943 283 D HN 0.877 nan 8.370 nan 0.000 0.514 284 Y N -1.121 119.136 120.300 -0.071 0.000 2.563 284 Y HA 0.424 4.934 4.550 -0.068 0.000 0.250 284 Y C -0.178 175.611 175.900 -0.184 0.000 1.126 284 Y CA -0.566 57.475 58.100 -0.098 0.000 1.231 284 Y CB 0.276 38.746 38.460 0.016 0.000 1.288 284 Y HN -0.360 nan 8.280 nan 0.000 0.537 285 V N 2.211 121.863 119.914 -0.436 0.000 2.417 285 V HA 0.249 4.329 4.120 -0.067 0.000 0.291 285 V C -0.798 175.163 176.094 -0.221 0.000 1.024 285 V CA -0.817 61.294 62.300 -0.315 0.000 0.861 285 V CB 0.744 32.371 31.823 -0.326 0.000 0.985 285 V HN 0.106 nan 8.190 nan 0.000 0.436 286 F N 3.721 123.682 119.950 0.018 0.000 2.556 286 F HA 0.217 4.711 4.527 -0.055 0.000 0.344 286 F C 1.295 177.096 175.800 0.001 0.000 1.255 286 F CA -0.093 57.925 58.000 0.030 0.000 1.091 286 F CB 0.109 39.148 39.000 0.065 0.000 1.325 286 F HN 0.455 nan 8.300 nan 0.000 0.627 287 Q N 2.935 122.814 119.800 0.131 0.000 2.837 287 Q HA -0.006 4.294 4.340 -0.067 0.000 0.235 287 Q C 1.270 177.352 176.000 0.137 0.000 1.348 287 Q CA 0.043 55.889 55.803 0.073 0.000 0.990 287 Q CB 0.377 29.115 28.738 -0.001 0.000 1.570 287 Q HN 0.626 nan 8.270 nan 0.000 0.575 288 E N 0.686 120.960 120.200 0.124 0.000 2.150 288 E HA -0.076 4.234 4.350 -0.067 0.000 0.193 288 E C 0.199 176.866 176.600 0.111 0.000 0.985 288 E CA 0.471 56.931 56.400 0.100 0.000 0.814 288 E CB 0.440 30.180 29.700 0.067 0.000 0.752 288 E HN 0.340 nan 8.360 nan 0.000 0.466 289 S N -1.752 114.025 115.700 0.129 0.000 2.533 289 S HA 0.247 4.677 4.470 -0.067 0.000 0.271 289 S C -1.002 173.720 174.600 0.203 0.000 1.143 289 S CA -0.737 57.555 58.200 0.154 0.000 0.891 289 S CB 0.246 63.500 63.200 0.090 0.000 1.105 289 S HN 0.182 nan 8.310 nan 0.000 0.468 290 Y N 2.462 122.766 120.300 0.007 0.000 2.596 290 Y HA 0.338 4.847 4.550 -0.068 0.000 0.316 290 Y C 1.172 177.074 175.900 0.004 0.000 1.156 290 Y CA -0.184 57.918 58.100 0.003 0.000 1.300 290 Y CB 0.489 38.950 38.460 0.001 0.000 1.130 290 Y HN 0.630 nan 8.280 nan 0.000 0.518 291 S N -0.551 115.222 115.700 0.121 0.000 2.509 291 S HA 0.156 4.586 4.470 -0.067 0.000 0.297 291 S C 1.092 175.717 174.600 0.042 0.000 1.118 291 S CA -0.505 57.740 58.200 0.076 0.000 1.074 291 S CB 1.090 64.328 63.200 0.063 0.000 1.038 291 S HN 0.376 nan 8.310 nan 0.000 0.498 292 S N 3.814 119.535 115.700 0.034 0.000 2.507 292 S HA -0.029 4.401 4.470 -0.067 0.000 0.235 292 S C 0.924 175.533 174.600 0.016 0.000 0.988 292 S CA 0.662 58.874 58.200 0.020 0.000 0.944 292 S CB -0.346 62.865 63.200 0.019 0.000 0.762 292 S HN 0.754 nan 8.310 nan 0.000 0.526 293 K N 0.736 121.148 120.400 0.019 0.000 2.354 293 K HA 0.304 4.584 4.320 -0.067 0.000 0.194 293 K C 0.454 177.063 176.600 0.016 0.000 1.038 293 K CA 0.294 56.590 56.287 0.015 0.000 1.052 293 K CB 0.337 32.846 32.500 0.015 0.000 0.861 293 K HN 0.219 nan 8.250 nan 0.000 0.535 294 K N 0.926 121.338 120.400 0.020 0.000 2.118 294 K HA 0.405 4.685 4.320 -0.067 0.000 0.254 294 K C -0.570 176.042 176.600 0.020 0.000 0.961 294 K CA -0.648 55.652 56.287 0.022 0.000 0.876 294 K CB 1.436 33.954 32.500 0.030 0.000 1.077 294 K HN -0.069 nan 8.250 nan 0.000 0.440 295 L N 1.871 123.107 121.223 0.021 0.000 2.296 295 L HA 0.363 4.663 4.340 -0.067 0.000 0.286 295 L C -0.569 176.323 176.870 0.037 0.000 1.023 295 L CA -0.912 53.943 54.840 0.024 0.000 0.812 295 L CB 1.485 43.555 42.059 0.019 0.000 1.223 295 L HN 0.569 nan 8.230 nan 0.000 0.421 296 c N 1.532 120.157 118.600 0.042 0.000 2.355 296 c HA 0.590 5.120 4.570 -0.067 0.000 0.332 296 c C 0.891 175.042 174.090 0.102 0.000 1.255 296 c CA -0.609 55.762 56.329 0.070 0.000 1.792 296 c CB 1.378 43.914 42.510 0.044 0.000 2.300 296 c HN 0.837 nan 8.230 nan 0.000 0.515 297 T N 1.914 116.572 114.554 0.173 0.000 2.918 297 T HA 0.719 5.029 4.350 -0.067 0.000 0.283 297 T C -0.571 174.296 174.700 0.278 0.000 1.001 297 T CA -0.531 61.699 62.100 0.218 0.000 1.041 297 T CB 0.529 69.545 68.868 0.247 0.000 1.028 297 T HN 0.518 nan 8.240 nan 0.000 0.511 298 L N 1.302 122.642 121.223 0.195 0.000 2.331 298 L HA 0.658 4.958 4.340 -0.067 0.000 0.275 298 L C 1.123 178.071 176.870 0.129 0.000 1.022 298 L CA -1.485 53.429 54.840 0.123 0.000 0.812 298 L CB 1.481 43.630 42.059 0.149 0.000 1.257 298 L HN 0.891 nan 8.230 nan 0.000 0.435 299 A N 3.649 126.466 122.820 -0.005 0.000 2.346 299 A HA 0.416 4.696 4.320 -0.067 0.000 0.242 299 A C 0.367 178.147 177.584 0.327 0.000 1.323 299 A CA 0.182 52.313 52.037 0.157 0.000 0.940 299 A CB -0.879 18.041 19.000 -0.133 0.000 0.943 299 A HN 0.565 nan 8.150 nan 0.000 0.501 300 I N -0.002 120.697 120.570 0.214 0.000 2.418 300 I HA 0.414 4.544 4.170 -0.067 0.000 0.287 300 I C -0.563 175.604 176.117 0.083 0.000 1.008 300 I CA -0.645 60.779 61.300 0.207 0.000 1.104 300 I CB 1.502 39.580 38.000 0.131 0.000 1.264 300 I HN 0.208 nan 8.210 nan 0.000 0.438 301 H N 3.194 122.281 119.070 0.028 0.000 2.797 301 H HA 0.766 5.282 4.556 -0.067 0.000 0.362 301 H C -0.337 175.023 175.328 0.054 0.000 1.183 301 H CA -0.634 55.435 56.048 0.037 0.000 1.197 301 H CB 1.871 31.616 29.762 -0.029 0.000 1.835 301 H HN 0.661 nan 8.280 nan 0.000 0.567 302 A N 1.485 124.427 122.820 0.204 0.000 2.310 302 A HA 0.655 4.935 4.320 -0.067 0.000 0.299 302 A C -0.563 177.088 177.584 0.112 0.000 1.147 302 A CA -0.363 51.735 52.037 0.102 0.000 0.818 302 A CB 0.136 19.212 19.000 0.127 0.000 1.096 302 A HN 0.681 nan 8.150 nan 0.000 0.495 303 M N 1.997 121.617 119.600 0.034 0.000 2.373 303 M HA 0.305 4.745 4.480 -0.067 0.000 0.290 303 M C -2.321 173.971 176.300 -0.013 0.000 1.143 303 M CA -0.299 55.022 55.300 0.035 0.000 0.949 303 M CB 2.110 34.747 32.600 0.061 0.000 1.756 303 M HN 0.602 nan 8.290 nan 0.000 0.494 304 D N 5.669 126.066 120.400 -0.005 0.000 2.472 304 D HA 0.399 4.999 4.640 -0.067 0.000 0.234 304 D C -0.713 175.582 176.300 -0.007 0.000 1.088 304 D CA -0.043 53.948 54.000 -0.016 0.000 0.882 304 D CB 1.034 41.828 40.800 -0.010 0.000 1.037 304 D HN 0.532 nan 8.370 nan 0.000 0.520 305 I N 3.296 123.866 120.570 -0.000 0.000 2.471 305 I HA 0.099 4.229 4.170 -0.067 0.000 0.286 305 I C -1.918 174.206 176.117 0.012 0.000 1.079 305 I CA -1.366 59.941 61.300 0.011 0.000 1.398 305 I CB 0.351 38.369 38.000 0.031 0.000 1.403 305 I HN -0.019 nan 8.210 nan 0.000 0.530 306 P HA 0.092 nan 4.420 nan 0.000 0.268 306 P C -2.437 174.875 177.300 0.020 0.000 1.208 306 P CA -0.782 62.325 63.100 0.011 0.000 0.777 306 P CB -0.218 31.487 31.700 0.008 0.000 0.875 307 P HA 0.028 nan 4.420 nan 0.000 0.269 307 P C -1.603 175.711 177.300 0.023 0.000 1.217 307 P CA -0.511 62.601 63.100 0.021 0.000 0.783 307 P CB -0.589 31.121 31.700 0.017 0.000 0.898 308 P HA -0.022 nan 4.420 nan 0.000 0.235 308 P C 0.984 178.297 177.300 0.022 0.000 1.177 308 P CA 1.048 64.159 63.100 0.018 0.000 0.785 308 P CB -0.212 31.495 31.700 0.012 0.000 0.885 309 T N -1.112 113.461 114.554 0.032 0.000 2.746 309 T HA 0.021 4.331 4.350 -0.067 0.000 0.267 309 T C 1.271 175.998 174.700 0.045 0.000 1.039 309 T CA 1.493 63.617 62.100 0.041 0.000 1.142 309 T CB -0.701 68.201 68.868 0.057 0.000 0.866 309 T HN 0.221 nan 8.240 nan 0.000 0.444 310 G N 1.462 110.286 108.800 0.041 0.000 2.552 310 G HA2 0.564 4.484 3.960 -0.067 0.000 0.318 310 G HA3 0.564 4.484 3.960 -0.067 0.000 0.318 310 G C -2.935 171.985 174.900 0.034 0.000 1.240 310 G CA -1.650 43.475 45.100 0.042 0.000 1.002 310 G HN 0.050 nan 8.290 nan 0.000 0.493 311 P HA 0.353 nan 4.420 nan 0.000 0.271 311 P C -0.364 176.975 177.300 0.066 0.000 1.220 311 P CA 0.154 63.275 63.100 0.035 0.000 0.768 311 P CB 1.462 33.178 31.700 0.026 0.000 0.848 312 T N 1.957 116.553 114.554 0.070 0.000 2.853 312 T HA 0.468 4.778 4.350 -0.067 0.000 0.311 312 T C -1.422 173.367 174.700 0.149 0.000 1.307 312 T CA -0.587 61.600 62.100 0.144 0.000 1.019 312 T CB 0.314 69.258 68.868 0.126 0.000 1.264 312 T HN 0.086 nan 8.240 nan 0.000 0.497 313 W N 1.822 123.141 121.300 0.031 0.000 2.129 313 W HA 0.657 5.277 4.660 -0.067 0.000 0.349 313 W C 0.352 176.876 176.519 0.008 0.000 1.279 313 W CA -0.221 57.142 57.345 0.029 0.000 1.306 313 W CB 0.513 29.989 29.460 0.028 0.000 1.140 313 W HN 0.808 nan 8.180 nan 0.000 0.613 314 A N 2.137 125.104 122.820 0.245 0.000 2.359 314 A HA 0.704 4.984 4.320 -0.067 0.000 0.303 314 A C -1.545 176.091 177.584 0.087 0.000 1.066 314 A CA -0.809 51.310 52.037 0.137 0.000 0.730 314 A CB 0.680 19.753 19.000 0.122 0.000 1.211 314 A HN 0.604 nan 8.150 nan 0.000 0.439 315 L N 3.836 125.037 121.223 -0.036 0.000 2.287 315 L HA 0.518 4.818 4.340 -0.067 0.000 0.280 315 L C 0.947 177.825 176.870 0.014 0.000 1.055 315 L CA -0.284 54.459 54.840 -0.162 0.000 0.863 315 L CB 0.864 42.557 42.059 -0.610 0.000 1.245 315 L HN 0.893 nan 8.230 nan 0.000 0.432 316 G N 0.959 109.828 108.800 0.115 0.000 2.782 316 G HA2 0.464 4.384 3.960 -0.067 0.000 0.201 316 G HA3 0.464 4.384 3.960 -0.067 0.000 0.201 316 G C 0.965 175.993 174.900 0.214 0.000 1.374 316 G CA 0.256 45.446 45.100 0.151 0.000 1.039 316 G HN 0.530 nan 8.290 nan 0.000 0.576 317 A N -1.101 121.866 122.820 0.244 0.000 1.978 317 A HA -0.045 4.235 4.320 -0.067 0.000 0.220 317 A C 2.405 180.155 177.584 0.276 0.000 1.170 317 A CA 2.728 54.964 52.037 0.331 0.000 0.636 317 A CB -1.180 18.004 19.000 0.306 0.000 0.810 317 A HN 0.534 nan 8.150 nan 0.000 0.448 318 T N -1.076 113.634 114.554 0.260 0.000 2.684 318 T HA -0.172 4.138 4.350 -0.067 0.000 0.267 318 T C 1.611 176.428 174.700 0.195 0.000 1.036 318 T CA 1.683 63.922 62.100 0.233 0.000 1.148 318 T CB -0.375 68.658 68.868 0.274 0.000 0.863 318 T HN 0.517 nan 8.240 nan 0.000 0.436 319 F N 0.977 120.963 119.950 0.059 0.000 2.206 319 F HA 0.141 4.627 4.527 -0.068 0.000 0.298 319 F C 1.906 177.725 175.800 0.033 0.000 1.090 319 F CA 0.699 58.702 58.000 0.004 0.000 1.323 319 F CB -0.225 38.690 39.000 -0.143 0.000 1.028 319 F HN 0.049 nan 8.300 nan 0.000 0.492 320 I N -0.018 120.668 120.570 0.194 0.000 2.394 320 I HA -0.235 3.895 4.170 -0.067 0.000 0.251 320 I C 2.395 178.523 176.117 0.018 0.000 1.136 320 I CA 0.962 62.303 61.300 0.068 0.000 1.425 320 I CB -0.452 37.471 38.000 -0.128 0.000 1.079 320 I HN 0.008 nan 8.210 nan 0.000 0.425 321 R N 0.646 121.190 120.500 0.074 0.000 2.105 321 R HA -0.214 4.086 4.340 -0.067 0.000 0.239 321 R C 2.271 178.616 176.300 0.075 0.000 1.135 321 R CA 1.432 57.597 56.100 0.109 0.000 0.967 321 R CB -0.215 30.142 30.300 0.094 0.000 0.861 321 R HN 0.314 nan 8.270 nan 0.000 0.442 322 K N -0.412 119.876 120.400 -0.187 0.000 2.098 322 K HA -0.004 4.276 4.320 -0.067 0.000 0.203 322 K C -0.381 175.813 176.600 -0.678 0.000 1.051 322 K CA 0.707 56.689 56.287 -0.509 0.000 0.957 322 K CB 0.333 32.282 32.500 -0.918 0.000 0.738 322 K HN -0.095 nan 8.250 nan 0.000 0.447 323 F N 0.781 120.639 119.950 -0.153 0.000 2.382 323 F HA 0.204 4.691 4.527 -0.066 0.000 0.361 323 F C -0.513 175.367 175.800 0.133 0.000 1.109 323 F CA -1.357 56.608 58.000 -0.059 0.000 1.031 323 F CB 0.379 39.179 39.000 -0.333 0.000 1.234 323 F HN -0.072 nan 8.300 nan 0.000 0.445 324 Y N 2.724 123.163 120.300 0.231 0.000 2.881 324 Y HA 0.069 4.579 4.550 -0.066 0.000 0.335 324 Y C 0.350 176.385 175.900 0.225 0.000 1.263 324 Y CA 0.634 58.869 58.100 0.225 0.000 1.572 324 Y CB 0.206 38.779 38.460 0.188 0.000 1.237 324 Y HN 0.552 nan 8.280 nan 0.000 0.568 325 T N 7.357 121.856 114.554 -0.091 0.000 2.792 325 T HA 0.227 4.537 4.350 -0.067 0.000 0.280 325 T C -0.947 173.474 174.700 -0.465 0.000 0.990 325 T CA -0.842 61.106 62.100 -0.254 0.000 0.960 325 T CB 0.972 69.640 68.868 -0.334 0.000 0.939 325 T HN 0.637 nan 8.240 nan 0.000 0.439 326 E N 2.810 122.635 120.200 -0.625 0.000 2.158 326 E HA 0.438 4.748 4.350 -0.067 0.000 0.271 326 E C -1.327 174.704 176.600 -0.949 0.000 0.911 326 E CA -0.726 55.290 56.400 -0.640 0.000 0.767 326 E CB 0.719 29.976 29.700 -0.738 0.000 1.120 326 E HN 0.440 nan 8.360 nan 0.000 0.405 327 F N 3.296 122.743 119.950 -0.838 0.000 2.361 327 F HA 0.214 4.701 4.527 -0.067 0.000 0.364 327 F C 0.162 175.457 175.800 -0.842 0.000 1.117 327 F CA -0.815 56.444 58.000 -1.235 0.000 1.071 327 F CB 1.130 38.743 39.000 -2.312 0.000 1.188 327 F HN 0.329 nan 8.300 nan 0.000 0.464 328 D N 3.543 123.850 120.400 -0.155 0.000 2.460 328 D HA 0.231 4.831 4.640 -0.067 0.000 0.232 328 D C 1.050 177.499 176.300 0.248 0.000 1.079 328 D CA -0.292 53.715 54.000 0.010 0.000 0.864 328 D CB 0.760 41.523 40.800 -0.061 0.000 1.048 328 D HN 0.311 nan 8.370 nan 0.000 0.523 329 R N 2.697 123.361 120.500 0.274 0.000 2.093 329 R HA -0.047 4.253 4.340 -0.067 0.000 0.224 329 R C 1.774 178.183 176.300 0.182 0.000 1.101 329 R CA 0.583 56.861 56.100 0.296 0.000 0.979 329 R CB -0.292 30.208 30.300 0.332 0.000 0.877 329 R HN 0.344 nan 8.270 nan 0.000 0.441 330 R N 1.424 122.002 120.500 0.129 0.000 2.117 330 R HA -0.105 4.195 4.340 -0.067 0.000 0.243 330 R C 0.783 177.104 176.300 0.036 0.000 1.143 330 R CA 2.109 58.251 56.100 0.070 0.000 0.968 330 R CB -0.406 29.919 30.300 0.042 0.000 0.863 330 R HN 0.314 nan 8.270 nan 0.000 0.444 331 N N -0.232 118.480 118.700 0.019 0.000 2.184 331 N HA 0.128 4.828 4.740 -0.067 0.000 0.206 331 N C -0.833 174.687 175.510 0.017 0.000 1.151 331 N CA -0.012 53.030 53.050 -0.014 0.000 0.878 331 N CB 0.503 38.936 38.487 -0.090 0.000 1.014 331 N HN 0.148 nan 8.380 nan 0.000 0.512 332 N N 1.793 120.541 118.700 0.079 0.000 2.696 332 N HA -0.175 4.525 4.740 -0.067 0.000 0.256 332 N C -0.967 174.614 175.510 0.118 0.000 1.031 332 N CA 0.979 54.089 53.050 0.099 0.000 0.730 332 N CB -0.745 37.748 38.487 0.010 0.000 0.894 332 N HN 0.595 nan 8.380 nan 0.000 0.544 333 R N -1.116 119.498 120.500 0.189 0.000 2.764 333 R HA 0.751 5.051 4.340 -0.067 0.000 0.270 333 R C -1.069 175.313 176.300 0.137 0.000 1.014 333 R CA -0.879 55.307 56.100 0.143 0.000 0.904 333 R CB 1.295 31.627 30.300 0.052 0.000 1.236 333 R HN 0.030 nan 8.270 nan 0.000 0.466 334 I N 0.783 121.346 120.570 -0.012 0.000 2.465 334 I HA 0.493 4.623 4.170 -0.067 0.000 0.291 334 I C -0.045 175.756 176.117 -0.526 0.000 1.014 334 I CA -0.911 60.157 61.300 -0.386 0.000 1.093 334 I CB 2.366 40.053 38.000 -0.521 0.000 1.267 334 I HN 0.865 nan 8.210 nan 0.000 0.431 335 G N 5.038 113.395 108.800 -0.738 0.000 2.420 335 G HA2 0.745 4.665 3.960 -0.067 0.000 0.331 335 G HA3 0.745 4.665 3.960 -0.067 0.000 0.331 335 G C -1.350 173.073 174.900 -0.795 0.000 1.168 335 G CA -0.256 44.290 45.100 -0.923 0.000 0.936 335 G HN 0.283 nan 8.290 nan 0.000 0.479 336 F N 0.430 120.323 119.950 -0.096 0.000 2.532 336 F HA 0.765 5.252 4.527 -0.067 0.000 0.321 336 F C 0.455 176.246 175.800 -0.015 0.000 1.089 336 F CA -0.926 57.072 58.000 -0.003 0.000 0.926 336 F CB 2.629 41.510 39.000 -0.198 0.000 1.168 336 F HN 0.674 nan 8.300 nan 0.000 0.459 337 A N 2.341 125.222 122.820 0.101 0.000 2.475 337 A HA 0.691 4.971 4.320 -0.067 0.000 0.301 337 A C -1.514 176.210 177.584 0.233 0.000 1.059 337 A CA -0.884 51.071 52.037 -0.137 0.000 0.710 337 A CB 1.354 19.776 19.000 -0.964 0.000 1.288 337 A HN 0.744 nan 8.150 nan 0.000 0.408 338 L N 2.063 123.451 121.223 0.275 0.000 2.628 338 L HA 0.376 4.676 4.340 -0.067 0.000 0.274 338 L C 0.864 177.813 176.870 0.132 0.000 1.209 338 L CA 0.866 55.860 54.840 0.256 0.000 0.930 338 L CB -0.064 42.097 42.059 0.170 0.000 1.183 338 L HN 0.929 nan 8.230 nan 0.000 0.492 339 A N 6.980 129.860 122.820 0.101 0.000 2.407 339 A HA 0.506 4.786 4.320 -0.067 0.000 0.248 339 A C -0.006 177.510 177.584 -0.114 0.000 1.082 339 A CA -0.405 51.682 52.037 0.083 0.000 0.785 339 A CB 0.163 19.250 19.000 0.144 0.000 1.020 339 A HN 0.787 nan 8.150 nan 0.000 0.489 340 R N 2.030 122.424 120.500 -0.176 0.000 2.445 340 R HA 0.629 4.929 4.340 -0.067 0.000 0.308 340 R C -1.207 174.963 176.300 -0.217 0.000 0.961 340 R CA -0.606 55.383 56.100 -0.185 0.000 0.862 340 R CB 0.980 31.212 30.300 -0.113 0.000 1.144 340 R HN 0.862 nan 8.270 nan 0.000 0.447 341 H N 0.000 119.163 119.070 0.155 0.000 2.539 341 H HA 0.000 4.516 4.556 -0.066 0.000 0.296 341 H CA 0.000 56.170 56.048 0.203 0.000 1.023 341 H CB 0.000 29.874 29.762 0.187 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496