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 3h6h_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTHVLRFGGI FEYVESGPMG AEELAFRFAV NTINRNRTLL PNTTLTYDTQ DATA SEQUENCE KINLYDSFEA SKKAcDQLSL GVAAIFGPSH SSSANAVQSI CNALGVPHIQ DATA SEQUENCE TRWKHQVSDN KDSFYVSLYP DFSSLSRAIL DLVQFFKWKT VTVVYDDSTG DATA SEQUENCE LIRLQELIKA PSRYNLRLKI RQLPADTKDA KPLLKEMKRG KEFHVIFDCS DATA SEQUENCE HEMAAGILKQ ALAMGMMTEY YHYIFTTLDL FALDVEPYRY SGVNMTGFRI DATA SEQUENCE LNTENTQVSS IIEKWSMERL XXXXXPDSGL LDGFMTTDAA LMYDAVHVVS DATA SEQUENCE VAVQQFPQMT VSSLQcNRHK PWRFGTRFMS LIKEAHWEGL TGRITFNKTN DATA SEQUENCE GLRTDFDLDV ISLKEEGLEK IGTWDPASGL NMTE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 T N 1.448 116.007 114.554 0.009 0.000 3.050 2 T HA 0.489 4.839 4.350 -0.001 0.000 0.310 2 T C -1.379 173.355 174.700 0.057 0.000 0.978 2 T CA -0.402 61.706 62.100 0.013 0.000 1.013 2 T CB 1.075 69.939 68.868 -0.007 0.000 1.000 2 T HN 0.769 nan 8.240 nan 0.000 0.447 3 H N 3.787 122.812 119.070 -0.075 0.000 2.589 3 H HA 0.665 5.221 4.556 -0.001 0.000 0.351 3 H C -1.468 173.795 175.328 -0.108 0.000 1.074 3 H CA -0.852 55.142 56.048 -0.091 0.000 1.203 3 H CB 2.001 31.703 29.762 -0.100 0.000 1.558 3 H HN 0.437 nan 8.280 nan 0.000 0.522 4 V N 6.551 126.357 119.914 -0.179 0.000 2.383 4 V HA 0.158 4.278 4.120 -0.001 0.000 0.275 4 V C -0.639 175.136 176.094 -0.531 0.000 1.036 4 V CA -0.455 61.655 62.300 -0.316 0.000 0.889 4 V CB 1.048 32.783 31.823 -0.147 0.000 0.985 4 V HN 0.474 nan 8.190 nan 0.000 0.459 5 L N 7.419 128.305 121.223 -0.562 0.000 2.376 5 L HA 0.636 4.976 4.340 -0.001 0.000 0.275 5 L C -0.358 176.256 176.870 -0.426 0.000 0.987 5 L CA -0.507 54.034 54.840 -0.499 0.000 0.828 5 L CB 1.682 43.405 42.059 -0.560 0.000 1.249 5 L HN 0.741 nan 8.230 nan 0.000 0.409 6 R N 4.374 124.716 120.500 -0.262 0.000 2.343 6 R HA 0.632 4.971 4.340 -0.001 0.000 0.320 6 R C -1.570 174.777 176.300 0.079 0.000 0.956 6 R CA -0.390 55.620 56.100 -0.150 0.000 0.836 6 R CB 0.726 30.989 30.300 -0.062 0.000 1.151 6 R HN 0.339 nan 8.270 nan 0.000 0.450 7 F N 1.895 121.975 119.950 0.217 0.000 2.379 7 F HA 0.555 5.081 4.527 -0.001 0.000 0.332 7 F C 1.161 177.205 175.800 0.406 0.000 1.096 7 F CA -0.949 57.277 58.000 0.376 0.000 1.105 7 F CB 1.702 41.025 39.000 0.538 0.000 1.189 7 F HN 0.706 nan 8.300 nan 0.000 0.515 8 G N -0.216 108.909 108.800 0.542 0.000 2.400 8 G HA2 0.602 4.561 3.960 -0.001 0.000 0.333 8 G HA3 0.602 4.561 3.960 -0.001 0.000 0.333 8 G C -0.753 174.249 174.900 0.171 0.000 1.143 8 G CA -0.818 44.472 45.100 0.316 0.000 0.914 8 G HN 0.916 nan 8.290 nan 0.000 0.480 9 G N -0.212 108.526 108.800 -0.103 0.000 2.662 9 G HA2 0.567 4.526 3.960 -0.001 0.000 0.302 9 G HA3 0.567 4.526 3.960 -0.001 0.000 0.302 9 G C -1.021 173.461 174.900 -0.696 0.000 1.389 9 G CA -0.619 44.086 45.100 -0.658 0.000 0.998 9 G HN 0.640 nan 8.290 nan 0.000 0.502 10 I N 1.567 121.601 120.570 -0.893 0.000 2.389 10 I HA 0.516 4.685 4.170 -0.001 0.000 0.288 10 I C -0.927 174.763 176.117 -0.711 0.000 0.999 10 I CA -0.490 60.471 61.300 -0.565 0.000 1.129 10 I CB 1.502 39.344 38.000 -0.262 0.000 1.288 10 I HN 0.249 nan 8.210 nan 0.000 0.444 11 F N 2.845 122.801 119.950 0.011 0.000 2.654 11 F HA 0.385 4.912 4.527 -0.001 0.000 0.334 11 F C 0.434 176.287 175.800 0.088 0.000 1.078 11 F CA -1.032 56.995 58.000 0.044 0.000 0.986 11 F CB 1.027 40.047 39.000 0.033 0.000 1.362 11 F HN 0.389 nan 8.300 nan 0.000 0.498 12 E N 0.565 120.970 120.200 0.341 0.000 2.373 12 E HA 0.071 4.421 4.350 -0.001 0.000 0.267 12 E C -1.662 175.095 176.600 0.262 0.000 1.032 12 E CA -0.376 56.176 56.400 0.253 0.000 0.889 12 E CB 0.670 30.499 29.700 0.215 0.000 0.984 12 E HN 0.541 nan 8.360 nan 0.000 0.425 13 Y N 4.658 125.016 120.300 0.097 0.000 2.350 13 Y HA 0.312 4.861 4.550 -0.001 0.000 0.340 13 Y C -0.763 175.176 175.900 0.066 0.000 1.006 13 Y CA -0.790 57.353 58.100 0.072 0.000 1.166 13 Y CB 1.262 39.748 38.460 0.044 0.000 1.168 13 Y HN 0.344 nan 8.280 nan 0.000 0.502 14 V N 7.597 127.283 119.914 -0.381 0.000 2.289 14 V HA 0.294 4.413 4.120 -0.001 0.000 0.272 14 V C 0.183 175.932 176.094 -0.574 0.000 1.026 14 V CA -0.279 61.793 62.300 -0.379 0.000 0.807 14 V CB 0.602 32.344 31.823 -0.135 0.000 1.044 14 V HN 0.896 nan 8.190 nan 0.000 0.443 15 E N 3.427 123.149 120.200 -0.796 0.000 2.416 15 E HA 0.048 4.397 4.350 -0.001 0.000 0.189 15 E C 0.671 177.147 176.600 -0.207 0.000 1.091 15 E CA 0.649 56.734 56.400 -0.525 0.000 0.889 15 E CB 0.148 29.639 29.700 -0.348 0.000 1.015 15 E HN 0.829 nan 8.360 nan 0.000 0.479 16 S N -1.627 113.967 115.700 -0.176 0.000 2.847 16 S HA 0.514 4.983 4.470 -0.001 0.000 0.254 16 S C 0.527 175.084 174.600 -0.071 0.000 1.039 16 S CA -0.238 57.907 58.200 -0.091 0.000 1.113 16 S CB 1.281 64.440 63.200 -0.067 0.000 1.092 16 S HN 0.409 nan 8.310 nan 0.000 0.620 17 G N 1.748 110.498 108.800 -0.083 0.000 2.485 17 G HA2 0.498 4.457 3.960 -0.001 0.000 0.182 17 G HA3 0.498 4.457 3.960 -0.001 0.000 0.182 17 G C -3.227 171.639 174.900 -0.057 0.000 1.172 17 G CA -0.440 44.625 45.100 -0.058 0.000 0.996 17 G HN 0.273 nan 8.290 nan 0.000 0.496 18 P HA 0.464 nan 4.420 nan 0.000 0.276 18 P C 0.292 177.568 177.300 -0.040 0.000 1.244 18 P CA -0.598 62.474 63.100 -0.046 0.000 0.801 18 P CB 0.631 32.299 31.700 -0.052 0.000 1.006 19 M N -0.117 119.462 119.600 -0.036 0.000 2.252 19 M HA 0.374 4.853 4.480 -0.001 0.000 0.333 19 M C 0.556 176.846 176.300 -0.016 0.000 1.111 19 M CA -0.019 55.267 55.300 -0.023 0.000 1.140 19 M CB -0.099 32.484 32.600 -0.028 0.000 1.538 19 M HN 0.355 nan 8.290 nan 0.000 0.448 20 G N 1.461 110.267 108.800 0.009 0.000 2.732 20 G HA2 0.341 4.301 3.960 -0.001 0.000 0.244 20 G HA3 0.341 4.301 3.960 -0.001 0.000 0.244 20 G C 0.714 175.655 174.900 0.068 0.000 1.226 20 G CA -0.170 44.960 45.100 0.050 0.000 0.860 20 G HN 1.061 nan 8.290 nan 0.000 0.583 21 A N -0.534 122.376 122.820 0.151 0.000 1.968 21 A HA 0.060 4.380 4.320 -0.001 0.000 0.217 21 A C 2.073 179.834 177.584 0.296 0.000 1.169 21 A CA 1.793 54.010 52.037 0.300 0.000 0.638 21 A CB -0.268 18.941 19.000 0.348 0.000 0.812 21 A HN 0.750 nan 8.150 nan 0.000 0.446 22 E N -0.508 119.787 120.200 0.158 0.000 2.028 22 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 22 E C 2.031 178.555 176.600 -0.126 0.000 0.988 22 E CA 1.184 57.655 56.400 0.119 0.000 0.799 22 E CB -0.136 29.703 29.700 0.233 0.000 0.755 22 E HN 0.769 nan 8.360 nan 0.000 0.447 23 E N 0.744 120.614 120.200 -0.549 0.000 2.160 23 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 23 E C 2.094 178.499 176.600 -0.325 0.000 0.991 23 E CA 0.665 56.386 56.400 -1.132 0.000 0.810 23 E CB -0.024 29.121 29.700 -0.925 0.000 0.742 23 E HN 0.236 nan 8.360 nan 0.000 0.466 24 L N -0.068 121.133 121.223 -0.036 0.000 2.109 24 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 24 L C 2.417 179.531 176.870 0.408 0.000 1.086 24 L CA 1.119 56.036 54.840 0.129 0.000 0.760 24 L CB -0.305 41.785 42.059 0.051 0.000 0.910 24 L HN 0.253 nan 8.230 nan 0.000 0.437 25 A N -0.623 122.506 122.820 0.514 0.000 1.969 25 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 25 A C 2.030 179.857 177.584 0.405 0.000 1.169 25 A CA 1.148 53.495 52.037 0.516 0.000 0.635 25 A CB -0.733 18.366 19.000 0.165 0.000 0.810 25 A HN 0.476 nan 8.150 nan 0.000 0.445 26 F N 0.922 120.908 119.950 0.061 0.000 2.069 26 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 26 F C 2.334 178.061 175.800 -0.122 0.000 1.113 26 F CA 2.018 59.973 58.000 -0.074 0.000 1.214 26 F CB -0.315 38.613 39.000 -0.120 0.000 0.978 26 F HN 0.120 nan 8.300 nan 0.000 0.474 27 R N -1.123 119.284 120.500 -0.156 0.000 2.148 27 R HA -0.128 4.212 4.340 -0.001 0.000 0.227 27 R C 2.329 178.647 176.300 0.030 0.000 1.103 27 R CA 1.520 57.467 56.100 -0.254 0.000 0.983 27 R CB -0.736 29.515 30.300 -0.081 0.000 0.874 27 R HN 0.442 nan 8.270 nan 0.000 0.451 28 F N 1.075 121.058 119.950 0.056 0.000 2.206 28 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 28 F C 2.233 178.134 175.800 0.168 0.000 1.090 28 F CA 1.015 59.126 58.000 0.185 0.000 1.323 28 F CB -0.004 39.223 39.000 0.378 0.000 1.028 28 F HN -0.002 nan 8.300 nan 0.000 0.492 29 A N 0.227 123.023 122.820 -0.041 0.000 1.841 29 A HA -0.137 4.183 4.320 -0.001 0.000 0.214 29 A C 2.221 179.560 177.584 -0.410 0.000 1.195 29 A CA 1.853 53.644 52.037 -0.410 0.000 0.611 29 A CB -1.394 17.323 19.000 -0.471 0.000 0.835 29 A HN 0.236 nan 8.150 nan 0.000 0.443 30 V N 1.271 120.960 119.914 -0.375 0.000 2.250 30 V HA -0.381 3.738 4.120 -0.001 0.000 0.253 30 V C 2.368 178.349 176.094 -0.189 0.000 1.065 30 V CA 2.551 64.678 62.300 -0.289 0.000 1.039 30 V CB -1.142 30.552 31.823 -0.215 0.000 0.647 30 V HN 0.615 nan 8.190 nan 0.000 0.446 31 N N -0.316 118.317 118.700 -0.113 0.000 2.120 31 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 31 N C 1.863 177.307 175.510 -0.109 0.000 1.024 31 N CA 1.861 54.873 53.050 -0.062 0.000 0.852 31 N CB -0.820 37.684 38.487 0.029 0.000 1.003 31 N HN 0.487 nan 8.380 nan 0.000 0.424 32 T N 1.438 115.873 114.554 -0.197 0.000 2.833 32 T HA 0.032 4.381 4.350 -0.001 0.000 0.269 32 T C 1.963 176.600 174.700 -0.105 0.000 1.054 32 T CA 0.688 62.689 62.100 -0.164 0.000 1.135 32 T CB -0.118 68.619 68.868 -0.219 0.000 0.869 32 T HN 0.215 nan 8.240 nan 0.000 0.466 33 I N 1.157 121.611 120.570 -0.194 0.000 2.333 33 I HA -0.100 4.069 4.170 -0.001 0.000 0.246 33 I C 2.355 178.399 176.117 -0.123 0.000 1.106 33 I CA 0.692 61.876 61.300 -0.192 0.000 1.411 33 I CB -0.428 37.361 38.000 -0.352 0.000 1.082 33 I HN 0.124 nan 8.210 nan 0.000 0.420 34 N N 1.641 120.265 118.700 -0.126 0.000 2.069 34 N HA -0.170 4.569 4.740 -0.001 0.000 0.191 34 N C 1.881 177.357 175.510 -0.057 0.000 1.031 34 N CA 1.388 54.381 53.050 -0.094 0.000 0.852 34 N CB -0.386 38.044 38.487 -0.095 0.000 1.018 34 N HN 0.363 nan 8.380 nan 0.000 0.423 35 R N 0.296 120.771 120.500 -0.043 0.000 2.189 35 R HA 0.016 4.356 4.340 -0.001 0.000 0.223 35 R C 0.311 176.610 176.300 -0.002 0.000 1.092 35 R CA 0.200 56.291 56.100 -0.015 0.000 0.989 35 R CB -0.283 30.017 30.300 -0.001 0.000 0.876 35 R HN 0.145 nan 8.270 nan 0.000 0.457 36 N N 1.431 120.128 118.700 -0.005 0.000 2.430 36 N HA 0.032 4.771 4.740 -0.001 0.000 0.265 36 N C 0.522 176.039 175.510 0.011 0.000 1.100 36 N CA 0.115 53.177 53.050 0.020 0.000 0.961 36 N CB 0.865 39.380 38.487 0.046 0.000 1.075 36 N HN 0.043 nan 8.380 nan 0.000 0.478 37 R N 1.433 121.946 120.500 0.021 0.000 2.093 37 R HA -0.008 4.331 4.340 -0.001 0.000 0.224 37 R C 1.200 177.516 176.300 0.026 0.000 1.101 37 R CA 1.321 57.431 56.100 0.017 0.000 0.979 37 R CB -0.039 30.273 30.300 0.020 0.000 0.877 37 R HN 0.535 nan 8.270 nan 0.000 0.441 38 T N 0.898 115.478 114.554 0.044 0.000 2.951 38 T HA -0.017 4.333 4.350 -0.001 0.000 0.268 38 T C 0.484 175.219 174.700 0.059 0.000 1.073 38 T CA 0.517 62.651 62.100 0.057 0.000 1.134 38 T CB 0.062 68.978 68.868 0.079 0.000 0.884 38 T HN -0.061 nan 8.240 nan 0.000 0.479 39 L N 2.275 123.526 121.223 0.048 0.000 2.287 39 L HA 0.416 4.756 4.340 -0.001 0.000 0.287 39 L C -0.213 176.648 176.870 -0.016 0.000 1.022 39 L CA -0.677 54.175 54.840 0.021 0.000 0.814 39 L CB 0.287 42.351 42.059 0.009 0.000 1.217 39 L HN 0.160 nan 8.230 nan 0.000 0.420 40 L N 6.474 127.690 121.223 -0.012 0.000 3.713 40 L HA -0.210 4.129 4.340 -0.001 0.000 0.499 40 L C -1.573 175.282 176.870 -0.025 0.000 1.281 40 L CA -0.315 54.510 54.840 -0.026 0.000 0.796 40 L CB -1.078 40.942 42.059 -0.066 0.000 1.535 40 L HN 0.566 nan 8.230 nan 0.000 0.851 41 P HA -0.108 nan 4.420 nan 0.000 0.215 41 P C 1.225 178.519 177.300 -0.010 0.000 1.157 41 P CA 1.383 64.481 63.100 -0.004 0.000 0.863 41 P CB 0.132 31.838 31.700 0.010 0.000 0.787 42 N N -1.541 117.157 118.700 -0.003 0.000 2.424 42 N HA 0.011 4.751 4.740 -0.001 0.000 0.178 42 N C 0.278 175.783 175.510 -0.009 0.000 1.060 42 N CA 0.773 53.822 53.050 -0.001 0.000 0.901 42 N CB -0.470 38.023 38.487 0.011 0.000 0.979 42 N HN 0.206 nan 8.380 nan 0.000 0.451 43 T N 0.075 114.612 114.554 -0.029 0.000 2.907 43 T HA 0.368 4.717 4.350 -0.001 0.000 0.284 43 T C 0.101 174.724 174.700 -0.129 0.000 1.004 43 T CA -0.236 61.816 62.100 -0.081 0.000 1.063 43 T CB 2.140 70.952 68.868 -0.094 0.000 0.992 43 T HN -0.201 nan 8.240 nan 0.000 0.483 44 T N 2.924 117.366 114.554 -0.187 0.000 2.809 44 T HA 0.473 4.822 4.350 -0.001 0.000 0.284 44 T C -0.210 174.328 174.700 -0.269 0.000 0.992 44 T CA -0.559 61.427 62.100 -0.190 0.000 0.957 44 T CB 0.388 69.165 68.868 -0.152 0.000 0.942 44 T HN 0.362 nan 8.240 nan 0.000 0.439 45 L N 3.653 124.713 121.223 -0.271 0.000 2.290 45 L HA 0.554 4.893 4.340 -0.001 0.000 0.284 45 L C 0.967 177.663 176.870 -0.290 0.000 1.078 45 L CA -0.294 54.334 54.840 -0.355 0.000 0.815 45 L CB 1.209 43.048 42.059 -0.366 0.000 1.162 45 L HN 0.625 nan 8.230 nan 0.000 0.435 46 T N 1.619 115.986 114.554 -0.313 0.000 2.858 46 T HA 0.750 5.099 4.350 -0.001 0.000 0.285 46 T C -1.027 173.580 174.700 -0.155 0.000 1.052 46 T CA -0.424 61.492 62.100 -0.307 0.000 1.009 46 T CB 1.741 70.445 68.868 -0.273 0.000 1.241 46 T HN 0.456 nan 8.240 nan 0.000 0.542 47 Y N -0.762 119.518 120.300 -0.033 0.000 2.689 47 Y HA 0.768 5.318 4.550 -0.001 0.000 0.333 47 Y C -1.865 174.121 175.900 0.142 0.000 1.208 47 Y CA -1.494 56.673 58.100 0.112 0.000 1.055 47 Y CB 0.772 39.365 38.460 0.221 0.000 1.304 47 Y HN 0.690 nan 8.280 nan 0.000 0.455 48 D N 0.796 121.489 120.400 0.488 0.000 2.686 48 D HA 0.421 5.061 4.640 -0.001 0.000 0.249 48 D C -1.337 175.184 176.300 0.368 0.000 1.260 48 D CA -0.255 53.954 54.000 0.349 0.000 0.910 48 D CB 1.745 42.652 40.800 0.178 0.000 1.323 48 D HN 0.880 nan 8.370 nan 0.000 0.561 49 T N 1.678 116.461 114.554 0.380 0.000 2.756 49 T HA 0.492 4.841 4.350 -0.001 0.000 0.290 49 T C -0.181 174.649 174.700 0.217 0.000 0.985 49 T CA -0.945 61.351 62.100 0.326 0.000 0.955 49 T CB 1.317 70.437 68.868 0.419 0.000 0.930 49 T HN 0.213 nan 8.240 nan 0.000 0.451 50 Q N 2.447 122.324 119.800 0.128 0.000 2.230 50 Q HA 0.478 4.817 4.340 -0.001 0.000 0.253 50 Q C -0.620 175.441 176.000 0.103 0.000 0.919 50 Q CA -0.571 55.277 55.803 0.075 0.000 0.908 50 Q CB 2.383 31.122 28.738 0.000 0.000 1.245 50 Q HN 0.685 nan 8.270 nan 0.000 0.437 51 K N 1.820 122.277 120.400 0.096 0.000 2.244 51 K HA 0.612 4.932 4.320 -0.001 0.000 0.260 51 K C -0.447 176.157 176.600 0.006 0.000 0.951 51 K CA -0.391 55.983 56.287 0.144 0.000 0.826 51 K CB 1.247 33.920 32.500 0.289 0.000 1.108 51 K HN 0.495 nan 8.250 nan 0.000 0.433 52 I N -1.356 119.235 120.570 0.034 0.000 2.994 52 I HA 0.473 4.642 4.170 -0.001 0.000 0.306 52 I C -0.793 175.334 176.117 0.015 0.000 1.195 52 I CA -1.110 60.154 61.300 -0.059 0.000 1.001 52 I CB 1.715 39.666 38.000 -0.081 0.000 1.244 52 I HN 0.342 nan 8.210 nan 0.000 0.437 53 N N 3.538 122.197 118.700 -0.069 0.000 2.452 53 N HA 0.075 4.814 4.740 -0.001 0.000 0.266 53 N C 0.406 175.842 175.510 -0.124 0.000 1.175 53 N CA -0.119 52.887 53.050 -0.074 0.000 0.945 53 N CB 0.769 39.127 38.487 -0.215 0.000 1.063 53 N HN 0.781 nan 8.380 nan 0.000 0.472 54 L N 3.762 124.997 121.223 0.020 0.000 2.362 54 L HA -0.109 4.231 4.340 -0.001 0.000 0.219 54 L C 0.818 177.676 176.870 -0.020 0.000 1.134 54 L CA 1.338 56.217 54.840 0.065 0.000 0.807 54 L CB -1.516 40.640 42.059 0.162 0.000 0.927 54 L HN 0.791 nan 8.230 nan 0.000 0.447 55 Y N -3.711 116.465 120.300 -0.208 0.000 2.467 55 Y HA 0.353 4.902 4.550 -0.001 0.000 0.250 55 Y C 0.540 176.415 175.900 -0.042 0.000 1.155 55 Y CA -1.513 56.407 58.100 -0.299 0.000 1.249 55 Y CB -0.584 37.652 38.460 -0.375 0.000 1.146 55 Y HN -0.041 nan 8.280 nan 0.000 0.524 56 D N 1.747 121.955 120.400 -0.320 0.000 2.453 56 D HA 0.065 4.704 4.640 -0.001 0.000 0.223 56 D C 1.203 177.500 176.300 -0.005 0.000 1.183 56 D CA 0.400 54.309 54.000 -0.151 0.000 0.933 56 D CB 0.822 41.487 40.800 -0.224 0.000 1.038 56 D HN 0.406 nan 8.370 nan 0.000 0.513 57 S N 3.062 118.817 115.700 0.090 0.000 2.399 57 S HA -0.204 4.265 4.470 -0.001 0.000 0.231 57 S C 1.930 176.615 174.600 0.140 0.000 1.022 57 S CA 0.113 58.382 58.200 0.114 0.000 0.983 57 S CB -0.426 62.853 63.200 0.131 0.000 0.803 57 S HN 0.474 nan 8.310 nan 0.000 0.480 58 F N 2.770 122.707 119.950 -0.021 0.000 2.095 58 F HA 0.007 4.533 4.527 -0.001 0.000 0.298 58 F C 2.377 178.150 175.800 -0.044 0.000 1.104 58 F CA 1.605 59.588 58.000 -0.029 0.000 1.232 58 F CB -0.872 38.111 39.000 -0.030 0.000 0.987 58 F HN 0.298 nan 8.300 nan 0.000 0.475 59 E N -0.169 119.911 120.200 -0.201 0.000 2.072 59 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 59 E C 2.270 178.754 176.600 -0.194 0.000 0.985 59 E CA 0.895 57.101 56.400 -0.323 0.000 0.801 59 E CB -0.280 29.269 29.700 -0.252 0.000 0.750 59 E HN 0.414 nan 8.360 nan 0.000 0.452 60 A N 0.254 123.015 122.820 -0.098 0.000 2.070 60 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 60 A C 2.262 179.805 177.584 -0.068 0.000 1.159 60 A CA 1.496 53.492 52.037 -0.069 0.000 0.656 60 A CB -0.246 18.741 19.000 -0.021 0.000 0.800 60 A HN 0.153 nan 8.150 nan 0.000 0.453 61 S N -0.457 115.218 115.700 -0.042 0.000 2.348 61 S HA -0.079 4.391 4.470 -0.001 0.000 0.219 61 S C 1.947 176.515 174.600 -0.053 0.000 1.033 61 S CA 1.355 59.546 58.200 -0.016 0.000 0.974 61 S CB -0.182 63.070 63.200 0.086 0.000 0.868 61 S HN 0.649 nan 8.310 nan 0.000 0.459 62 K N 1.223 121.551 120.400 -0.121 0.000 2.074 62 K HA -0.078 4.241 4.320 -0.001 0.000 0.209 62 K C 1.984 178.517 176.600 -0.112 0.000 1.048 62 K CA 1.045 57.245 56.287 -0.144 0.000 0.926 62 K CB -0.068 32.257 32.500 -0.291 0.000 0.713 62 K HN 0.138 nan 8.250 nan 0.000 0.444 63 K N 0.211 120.538 120.400 -0.121 0.000 2.228 63 K HA 0.016 4.336 4.320 -0.001 0.000 0.202 63 K C 2.115 178.670 176.600 -0.075 0.000 1.051 63 K CA 0.921 57.152 56.287 -0.093 0.000 0.960 63 K CB 0.042 32.484 32.500 -0.097 0.000 0.743 63 K HN 0.137 nan 8.250 nan 0.000 0.458 64 A N 0.942 123.713 122.820 -0.081 0.000 1.968 64 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 64 A C 2.512 180.056 177.584 -0.067 0.000 1.169 64 A CA 1.117 53.105 52.037 -0.082 0.000 0.638 64 A CB -0.754 18.184 19.000 -0.104 0.000 0.812 64 A HN 0.312 nan 8.150 nan 0.000 0.446 65 c N -0.278 118.289 118.600 -0.055 0.000 2.453 65 c HA -0.080 4.490 4.570 -0.001 0.000 0.277 65 c C 2.338 176.404 174.090 -0.041 0.000 1.262 65 c CA 0.968 57.273 56.329 -0.041 0.000 1.718 65 c CB -1.136 41.359 42.510 -0.024 0.000 2.031 65 c HN 0.611 nan 8.230 nan 0.000 0.480 66 D N 0.678 121.053 120.400 -0.042 0.000 2.133 66 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 66 D C 2.265 178.547 176.300 -0.030 0.000 0.997 66 D CA 1.414 55.393 54.000 -0.035 0.000 0.840 66 D CB -0.559 40.219 40.800 -0.036 0.000 0.947 66 D HN 0.662 nan 8.370 nan 0.000 0.452 67 Q N -0.313 119.468 119.800 -0.031 0.000 2.187 67 Q HA 0.047 4.387 4.340 -0.001 0.000 0.199 67 Q C 2.459 178.431 176.000 -0.046 0.000 0.957 67 Q CA 0.384 56.175 55.803 -0.020 0.000 0.857 67 Q CB 0.031 28.768 28.738 -0.003 0.000 0.929 67 Q HN 0.323 nan 8.270 nan 0.000 0.453 68 L N 0.283 121.466 121.223 -0.066 0.000 2.275 68 L HA -0.113 4.226 4.340 -0.001 0.000 0.215 68 L C 2.502 179.320 176.870 -0.086 0.000 1.119 68 L CA 0.715 55.496 54.840 -0.099 0.000 0.790 68 L CB -0.216 41.786 42.059 -0.095 0.000 0.919 68 L HN 0.161 nan 8.230 nan 0.000 0.443 69 S N -0.218 115.449 115.700 -0.055 0.000 2.406 69 S HA 0.029 4.498 4.470 -0.001 0.000 0.224 69 S C 1.935 176.512 174.600 -0.038 0.000 1.030 69 S CA 0.391 58.567 58.200 -0.040 0.000 0.958 69 S CB -0.003 63.181 63.200 -0.026 0.000 0.811 69 S HN 0.295 nan 8.310 nan 0.000 0.489 70 L N 0.916 122.118 121.223 -0.035 0.000 2.131 70 L HA 0.163 4.502 4.340 -0.001 0.000 0.210 70 L C 1.238 178.080 176.870 -0.046 0.000 1.092 70 L CA 0.641 55.463 54.840 -0.029 0.000 0.759 70 L CB -0.895 41.155 42.059 -0.015 0.000 0.903 70 L HN 0.541 nan 8.230 nan 0.000 0.435 71 G N 0.376 109.133 108.800 -0.072 0.000 3.445 71 G HA2 0.099 4.058 3.960 -0.001 0.000 0.686 71 G HA3 0.099 4.058 3.960 -0.001 0.000 0.686 71 G C -0.842 173.989 174.900 -0.115 0.000 1.113 71 G CA -0.455 44.573 45.100 -0.119 0.000 0.974 71 G HN 0.225 nan 8.290 nan 0.000 0.492 72 V N -0.140 119.666 119.914 -0.180 0.000 2.841 72 V HA 0.934 5.053 4.120 -0.001 0.000 0.310 72 V C 0.849 176.808 176.094 -0.225 0.000 1.090 72 V CA -0.090 62.158 62.300 -0.087 0.000 0.930 72 V CB 1.407 33.243 31.823 0.022 0.000 1.014 72 V HN 2.219 nan 8.190 nan 0.000 0.425 73 A N 2.165 124.984 122.820 -0.002 0.000 2.178 73 A HA 0.858 5.177 4.320 -0.001 0.000 0.211 73 A C 1.054 178.818 177.584 0.300 0.000 1.157 73 A CA 0.843 52.899 52.037 0.032 0.000 0.780 73 A CB -0.188 18.998 19.000 0.310 0.000 0.828 73 A HN 2.305 nan 8.150 nan 0.000 0.476 74 A N -0.793 122.182 122.820 0.259 0.000 2.582 74 A HA 0.593 4.913 4.320 -0.001 0.000 0.297 74 A C -1.191 176.458 177.584 0.108 0.000 1.059 74 A CA -0.444 51.658 52.037 0.109 0.000 0.705 74 A CB 0.477 19.403 19.000 -0.124 0.000 1.279 74 A HN 0.186 nan 8.150 nan 0.000 0.404 75 I N 2.092 122.674 120.570 0.020 0.000 2.328 75 I HA 0.255 4.424 4.170 -0.001 0.000 0.287 75 I C -0.833 175.304 176.117 0.034 0.000 1.012 75 I CA -0.220 61.116 61.300 0.060 0.000 1.195 75 I CB 0.808 38.799 38.000 -0.015 0.000 1.350 75 I HN 0.617 nan 8.210 nan 0.000 0.464 76 F N 5.331 125.236 119.950 -0.075 0.000 2.685 76 F HA 0.177 4.703 4.527 -0.001 0.000 0.349 76 F C 1.642 177.322 175.800 -0.199 0.000 1.294 76 F CA -0.247 57.673 58.000 -0.135 0.000 1.201 76 F CB -0.262 38.616 39.000 -0.203 0.000 1.615 76 F HN 0.520 nan 8.300 nan 0.000 0.674 77 G N 2.544 111.428 108.800 0.139 0.000 2.661 77 G HA2 0.183 4.143 3.960 -0.001 0.000 0.272 77 G HA3 0.183 4.143 3.960 -0.001 0.000 0.272 77 G C -2.388 172.531 174.900 0.031 0.000 1.296 77 G CA -0.976 44.234 45.100 0.183 0.000 0.998 77 G HN 0.214 nan 8.290 nan 0.000 0.553 78 P HA 0.203 nan 4.420 nan 0.000 0.273 78 P C 0.562 177.914 177.300 0.086 0.000 1.250 78 P CA -0.266 62.847 63.100 0.023 0.000 0.793 78 P CB 0.948 32.681 31.700 0.055 0.000 1.011 79 S N -1.890 113.891 115.700 0.135 0.000 2.384 79 S HA -0.049 4.420 4.470 -0.001 0.000 0.217 79 S C 0.754 175.463 174.600 0.182 0.000 1.041 79 S CA 0.248 58.549 58.200 0.168 0.000 0.948 79 S CB -0.860 62.465 63.200 0.210 0.000 0.872 79 S HN 0.600 nan 8.310 nan 0.000 0.512 80 H N 2.124 121.272 119.070 0.130 0.000 3.119 80 H HA -0.036 4.519 4.556 -0.001 0.000 0.334 80 H C 1.535 176.921 175.328 0.097 0.000 1.042 80 H CA 0.995 57.122 56.048 0.133 0.000 1.354 80 H CB 0.645 30.500 29.762 0.154 0.000 1.285 80 H HN 0.366 nan 8.280 nan 0.000 0.601 81 S N 2.233 117.599 115.700 -0.557 0.000 2.345 81 S HA -0.209 4.261 4.470 -0.001 0.000 0.220 81 S C 2.375 176.812 174.600 -0.272 0.000 1.031 81 S CA 1.217 59.204 58.200 -0.354 0.000 0.996 81 S CB -0.709 62.313 63.200 -0.297 0.000 0.882 81 S HN 0.723 nan 8.310 nan 0.000 0.445 82 S N 0.856 116.339 115.700 -0.360 0.000 2.447 82 S HA 0.032 4.501 4.470 -0.001 0.000 0.233 82 S C 1.922 176.592 174.600 0.116 0.000 1.006 82 S CA 1.184 59.382 58.200 -0.004 0.000 0.957 82 S CB -0.775 62.530 63.200 0.174 0.000 0.773 82 S HN 0.480 nan 8.310 nan 0.000 0.507 83 S N 1.256 117.083 115.700 0.212 0.000 2.425 83 S HA 0.371 4.841 4.470 -0.001 0.000 0.225 83 S C 2.185 176.833 174.600 0.080 0.000 1.024 83 S CA 0.584 58.883 58.200 0.166 0.000 0.951 83 S CB -0.440 62.888 63.200 0.213 0.000 0.796 83 S HN 0.759 nan 8.310 nan 0.000 0.498 84 A N 2.096 124.957 122.820 0.068 0.000 2.067 84 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 84 A C 1.856 179.477 177.584 0.060 0.000 1.158 84 A CA 1.110 53.199 52.037 0.088 0.000 0.661 84 A CB -0.462 18.567 19.000 0.048 0.000 0.801 84 A HN 0.381 nan 8.150 nan 0.000 0.452 85 N N 0.670 119.373 118.700 0.004 0.000 2.106 85 N HA -0.095 4.645 4.740 -0.001 0.000 0.188 85 N C 1.916 177.430 175.510 0.007 0.000 1.029 85 N CA 1.667 54.712 53.050 -0.008 0.000 0.848 85 N CB -0.512 37.965 38.487 -0.017 0.000 1.007 85 N HN 0.438 nan 8.380 nan 0.000 0.423 86 A N 0.391 123.217 122.820 0.011 0.000 1.898 86 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 86 A C 2.395 179.954 177.584 -0.042 0.000 1.181 86 A CA 1.054 53.094 52.037 0.005 0.000 0.620 86 A CB -0.664 18.355 19.000 0.031 0.000 0.819 86 A HN 0.111 nan 8.150 nan 0.000 0.442 87 V N 0.140 119.994 119.914 -0.101 0.000 2.759 87 V HA -0.233 3.886 4.120 -0.001 0.000 0.256 87 V C 2.552 178.420 176.094 -0.377 0.000 1.080 87 V CA 1.999 64.146 62.300 -0.256 0.000 1.101 87 V CB -0.613 30.993 31.823 -0.362 0.000 0.698 87 V HN 0.709 nan 8.190 nan 0.000 0.477 88 Q N -0.725 118.961 119.800 -0.189 0.000 2.137 88 Q HA -0.151 4.188 4.340 -0.001 0.000 0.198 88 Q C 2.481 178.523 176.000 0.071 0.000 0.960 88 Q CA 1.624 57.449 55.803 0.037 0.000 0.847 88 Q CB -0.008 28.845 28.738 0.192 0.000 0.915 88 Q HN 0.578 nan 8.270 nan 0.000 0.448 89 S N 0.044 115.764 115.700 0.033 0.000 2.371 89 S HA -0.051 4.418 4.470 -0.001 0.000 0.224 89 S C 1.868 176.484 174.600 0.025 0.000 1.029 89 S CA 0.622 58.850 58.200 0.047 0.000 0.978 89 S CB -0.104 63.117 63.200 0.036 0.000 0.833 89 S HN 0.352 nan 8.310 nan 0.000 0.466 90 I N 0.750 121.311 120.570 -0.015 0.000 2.113 90 I HA -0.242 3.928 4.170 -0.001 0.000 0.238 90 I C 2.493 178.575 176.117 -0.058 0.000 1.070 90 I CA 1.027 62.310 61.300 -0.027 0.000 1.332 90 I CB -0.500 37.468 38.000 -0.053 0.000 1.044 90 I HN 0.367 nan 8.210 nan 0.000 0.402 91 C N 0.522 119.767 119.300 -0.092 0.000 2.396 91 C HA -0.219 4.240 4.460 -0.001 0.000 0.277 91 C C 2.651 177.573 174.990 -0.114 0.000 1.231 91 C CA 1.657 60.619 59.018 -0.093 0.000 1.775 91 C CB -1.604 26.104 27.740 -0.052 0.000 2.036 91 C HN 0.570 nan 8.230 nan 0.000 0.484 92 N N 0.766 119.459 118.700 -0.012 0.000 2.106 92 N HA -0.062 4.677 4.740 -0.001 0.000 0.188 92 N C 1.755 177.208 175.510 -0.096 0.000 1.029 92 N CA 1.796 54.863 53.050 0.028 0.000 0.848 92 N CB -0.324 38.248 38.487 0.142 0.000 1.007 92 N HN 0.410 nan 8.380 nan 0.000 0.423 93 A N -0.433 122.362 122.820 -0.043 0.000 1.978 93 A HA -0.045 4.274 4.320 -0.001 0.000 0.220 93 A C 1.492 178.935 177.584 -0.235 0.000 1.170 93 A CA 1.157 53.164 52.037 -0.050 0.000 0.636 93 A CB -0.354 18.722 19.000 0.126 0.000 0.810 93 A HN 0.310 nan 8.150 nan 0.000 0.448 94 L N -1.236 119.853 121.223 -0.224 0.000 2.728 94 L HA 0.346 4.685 4.340 -0.001 0.000 0.238 94 L C 1.398 178.114 176.870 -0.256 0.000 1.143 94 L CA 0.765 55.473 54.840 -0.221 0.000 0.937 94 L CB -0.132 41.842 42.059 -0.141 0.000 1.225 94 L HN 0.468 nan 8.230 nan 0.000 0.507 95 G N 0.554 109.011 108.800 -0.572 0.000 2.356 95 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.296 95 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.296 95 G C -0.000 174.607 174.900 -0.487 0.000 1.022 95 G CA 0.426 44.815 45.100 -1.185 0.000 0.961 95 G HN 0.146 nan 8.290 nan 0.000 0.510 96 V N 0.853 120.605 119.914 -0.268 0.000 2.417 96 V HA 0.419 4.539 4.120 -0.001 0.000 0.291 96 V C -1.669 174.524 176.094 0.166 0.000 1.024 96 V CA -1.974 60.374 62.300 0.081 0.000 0.861 96 V CB 1.980 33.759 31.823 -0.072 0.000 0.985 96 V HN 0.129 nan 8.190 nan 0.000 0.436 97 P HA 0.010 nan 4.420 nan 0.000 0.262 97 P C -0.544 176.828 177.300 0.120 0.000 1.182 97 P CA 0.433 63.681 63.100 0.247 0.000 0.761 97 P CB 0.089 31.832 31.700 0.073 0.000 0.795 98 H N 4.370 123.442 119.070 0.003 0.000 2.504 98 H HA 0.318 4.873 4.556 -0.001 0.000 0.322 98 H C -0.693 174.540 175.328 -0.158 0.000 1.055 98 H CA -0.891 55.114 56.048 -0.071 0.000 1.231 98 H CB 0.654 30.430 29.762 0.024 0.000 1.417 98 H HN 0.190 nan 8.280 nan 0.000 0.472 99 I N 5.625 125.956 120.570 -0.399 0.000 2.328 99 I HA 0.156 4.325 4.170 -0.001 0.000 0.287 99 I C -0.060 175.805 176.117 -0.419 0.000 1.012 99 I CA -0.430 60.570 61.300 -0.500 0.000 1.195 99 I CB 1.076 38.584 38.000 -0.820 0.000 1.350 99 I HN 0.622 nan 8.210 nan 0.000 0.464 100 Q N 3.811 123.388 119.800 -0.372 0.000 2.245 100 Q HA 0.494 4.834 4.340 -0.001 0.000 0.256 100 Q C 0.528 176.509 176.000 -0.033 0.000 0.942 100 Q CA -0.476 55.172 55.803 -0.258 0.000 0.896 100 Q CB 2.012 30.540 28.738 -0.349 0.000 1.272 100 Q HN 0.725 nan 8.270 nan 0.000 0.442 101 T N -1.805 112.779 114.554 0.050 0.000 3.043 101 T HA 0.256 4.606 4.350 -0.001 0.000 0.272 101 T C 0.122 174.937 174.700 0.191 0.000 0.990 101 T CA -0.365 61.807 62.100 0.121 0.000 0.897 101 T CB 0.318 69.273 68.868 0.145 0.000 1.111 101 T HN 0.401 nan 8.240 nan 0.000 0.529 102 R N 0.018 120.654 120.500 0.226 0.000 2.750 102 R HA 0.567 4.907 4.340 -0.001 0.000 0.281 102 R C -1.652 174.819 176.300 0.284 0.000 0.972 102 R CA -1.010 55.328 56.100 0.397 0.000 0.912 102 R CB 0.901 31.367 30.300 0.276 0.000 1.187 102 R HN 0.349 nan 8.270 nan 0.000 0.464 103 W N 5.327 126.652 121.300 0.042 0.000 2.190 103 W HA 0.290 4.950 4.660 -0.001 0.000 0.330 103 W C -0.582 175.918 176.519 -0.032 0.000 1.299 103 W CA 0.428 57.673 57.345 -0.167 0.000 1.215 103 W CB 0.596 29.800 29.460 -0.427 0.000 1.147 103 W HN 0.702 nan 8.180 nan 0.000 0.563 104 K N 3.944 123.670 120.400 -1.122 0.000 2.533 104 K HA 0.242 4.561 4.320 -0.001 0.000 0.272 104 K C -1.471 174.117 176.600 -1.686 0.000 0.985 104 K CA -1.010 54.549 56.287 -1.215 0.000 0.876 104 K CB 1.319 33.501 32.500 -0.532 0.000 1.452 104 K HN 0.653 nan 8.250 nan 0.000 0.439 105 H N 1.628 119.968 119.070 -1.217 0.000 2.819 105 H HA 0.051 4.606 4.556 -0.001 0.000 0.303 105 H C -0.934 174.180 175.328 -0.357 0.000 1.058 105 H CA -0.142 55.538 56.048 -0.614 0.000 1.471 105 H CB 1.062 30.725 29.762 -0.165 0.000 1.480 105 H HN 0.466 nan 8.280 nan 0.000 0.517 106 Q N 4.625 124.137 119.800 -0.480 0.000 2.423 106 Q HA 0.157 4.497 4.340 -0.001 0.000 0.235 106 Q C -0.384 175.302 176.000 -0.523 0.000 1.100 106 Q CA -0.393 55.175 55.803 -0.392 0.000 0.908 106 Q CB 0.738 29.366 28.738 -0.184 0.000 1.312 106 Q HN 0.472 nan 8.270 nan 0.000 0.497 107 V N 2.098 121.713 119.914 -0.499 0.000 2.928 107 V HA -0.136 3.983 4.120 -0.001 0.000 0.307 107 V C 1.430 177.426 176.094 -0.164 0.000 1.105 107 V CA 1.025 63.109 62.300 -0.358 0.000 1.223 107 V CB 0.880 32.605 31.823 -0.164 0.000 0.930 107 V HN 1.007 nan 8.190 nan 0.000 0.499 108 S N 2.435 118.084 115.700 -0.085 0.000 2.355 108 S HA -0.195 4.274 4.470 -0.001 0.000 0.222 108 S C 1.600 176.195 174.600 -0.009 0.000 1.031 108 S CA 1.037 59.224 58.200 -0.021 0.000 0.993 108 S CB -0.463 62.747 63.200 0.018 0.000 0.859 108 S HN 0.967 nan 8.310 nan 0.000 0.453 109 D N 2.223 122.620 120.400 -0.006 0.000 2.263 109 D HA -0.151 4.488 4.640 -0.001 0.000 0.208 109 D C 0.555 176.857 176.300 0.003 0.000 0.971 109 D CA 0.458 54.459 54.000 0.002 0.000 0.867 109 D CB -1.003 39.801 40.800 0.007 0.000 0.929 109 D HN 0.389 nan 8.370 nan 0.000 0.492 110 N N 0.999 119.697 118.700 -0.003 0.000 2.468 110 N HA -0.054 4.686 4.740 -0.001 0.000 0.265 110 N C 0.359 175.883 175.510 0.022 0.000 1.199 110 N CA 0.144 53.202 53.050 0.012 0.000 0.928 110 N CB 0.744 39.236 38.487 0.009 0.000 1.059 110 N HN 0.100 nan 8.380 nan 0.000 0.467 111 K N 1.603 122.017 120.400 0.024 0.000 2.374 111 K HA 0.097 4.416 4.320 -0.001 0.000 0.202 111 K C -0.577 176.022 176.600 -0.001 0.000 1.040 111 K CA -0.340 55.951 56.287 0.006 0.000 1.085 111 K CB 0.392 32.895 32.500 0.006 0.000 0.873 111 K HN 0.538 nan 8.250 nan 0.000 0.539 112 D N 2.005 122.427 120.400 0.038 0.000 2.629 112 D HA -0.076 4.563 4.640 -0.001 0.000 0.228 112 D C 1.101 177.316 176.300 -0.141 0.000 1.127 112 D CA 0.665 54.691 54.000 0.044 0.000 0.855 112 D CB 0.938 41.838 40.800 0.166 0.000 1.180 112 D HN 0.182 nan 8.370 nan 0.000 0.484 113 S N 1.246 116.849 115.700 -0.161 0.000 2.687 113 S HA 0.106 4.576 4.470 -0.001 0.000 0.247 113 S C 0.408 174.713 174.600 -0.492 0.000 1.050 113 S CA -0.536 57.432 58.200 -0.388 0.000 1.063 113 S CB 0.044 63.063 63.200 -0.301 0.000 1.039 113 S HN 0.240 nan 8.310 nan 0.000 0.580 114 F N 4.326 124.139 119.950 -0.229 0.000 2.467 114 F HA 0.549 5.076 4.527 -0.001 0.000 0.349 114 F C -0.237 175.550 175.800 -0.021 0.000 1.182 114 F CA -0.737 57.196 58.000 -0.112 0.000 1.279 114 F CB -0.040 38.960 39.000 0.001 0.000 1.626 114 F HN 0.394 nan 8.300 nan 0.000 0.596 115 Y N 0.028 120.321 120.300 -0.011 0.000 2.774 115 Y HA 0.657 5.207 4.550 -0.001 0.000 0.346 115 Y C -1.916 173.854 175.900 -0.217 0.000 1.222 115 Y CA -2.570 55.480 58.100 -0.085 0.000 1.088 115 Y CB 0.475 38.913 38.460 -0.037 0.000 1.354 115 Y HN 0.046 nan 8.280 nan 0.000 0.455 116 V N -1.333 118.642 119.914 0.101 0.000 3.087 116 V HA 0.896 5.015 4.120 -0.001 0.000 0.306 116 V C -1.103 174.989 176.094 -0.002 0.000 1.187 116 V CA -0.510 61.759 62.300 -0.052 0.000 0.999 116 V CB 1.511 32.914 31.823 -0.700 0.000 1.049 116 V HN 1.163 nan 8.190 nan 0.000 0.431 117 S N 1.234 117.032 115.700 0.163 0.000 2.532 117 S HA 0.738 5.208 4.470 -0.001 0.000 0.299 117 S C 0.069 174.849 174.600 0.300 0.000 1.105 117 S CA -0.564 57.713 58.200 0.129 0.000 1.018 117 S CB 1.533 64.740 63.200 0.013 0.000 1.021 117 S HN 0.774 nan 8.310 nan 0.000 0.483 118 L N 3.925 125.286 121.223 0.230 0.000 2.529 118 L HA 0.336 4.675 4.340 -0.001 0.000 0.223 118 L C 0.480 177.400 176.870 0.082 0.000 1.113 118 L CA 0.218 55.155 54.840 0.162 0.000 0.861 118 L CB -0.213 41.936 42.059 0.149 0.000 1.012 118 L HN 0.703 nan 8.230 nan 0.000 0.461 119 Y N 2.190 122.493 120.300 0.006 0.000 2.526 119 Y HA 0.063 4.612 4.550 -0.001 0.000 0.330 119 Y C -1.716 174.111 175.900 -0.122 0.000 1.156 119 Y CA -2.397 55.674 58.100 -0.048 0.000 1.419 119 Y CB 0.519 38.990 38.460 0.019 0.000 1.250 119 Y HN -0.061 nan 8.280 nan 0.000 0.540 120 P HA -0.095 nan 4.420 nan 0.000 0.258 120 P C -1.025 176.233 177.300 -0.070 0.000 1.187 120 P CA 0.375 63.356 63.100 -0.199 0.000 0.767 120 P CB 0.317 31.499 31.700 -0.862 0.000 0.770 121 D N 2.500 122.937 120.400 0.062 0.000 2.389 121 D HA 0.061 4.700 4.640 -0.001 0.000 0.247 121 D C 0.124 176.324 176.300 -0.168 0.000 1.128 121 D CA -0.093 53.810 54.000 -0.162 0.000 0.884 121 D CB 0.256 41.103 40.800 0.078 0.000 1.194 121 D HN 0.227 nan 8.370 nan 0.000 0.441 122 F N 1.137 121.118 119.950 0.051 0.000 2.713 122 F HA 0.209 4.735 4.527 -0.001 0.000 0.294 122 F C 1.895 177.696 175.800 0.003 0.000 1.152 122 F CA -0.539 57.442 58.000 -0.031 0.000 1.385 122 F CB -1.247 37.634 39.000 -0.197 0.000 0.981 122 F HN 0.243 nan 8.300 nan 0.000 0.514 123 S N -1.265 114.570 115.700 0.226 0.000 2.428 123 S HA -0.117 4.352 4.470 -0.001 0.000 0.230 123 S C 1.742 176.422 174.600 0.134 0.000 1.014 123 S CA 1.210 59.510 58.200 0.167 0.000 0.957 123 S CB -0.527 62.760 63.200 0.145 0.000 0.784 123 S HN 0.337 nan 8.310 nan 0.000 0.499 124 S N 1.636 117.427 115.700 0.151 0.000 2.452 124 S HA 0.343 4.812 4.470 -0.001 0.000 0.225 124 S C 1.765 176.386 174.600 0.035 0.000 1.057 124 S CA 0.284 58.580 58.200 0.159 0.000 0.949 124 S CB -0.491 62.788 63.200 0.130 0.000 0.836 124 S HN 0.342 nan 8.310 nan 0.000 0.518 125 L N 1.575 122.847 121.223 0.082 0.000 2.131 125 L HA -0.091 4.249 4.340 -0.001 0.000 0.210 125 L C 2.408 179.192 176.870 -0.144 0.000 1.092 125 L CA 0.931 55.707 54.840 -0.107 0.000 0.759 125 L CB -0.558 41.559 42.059 0.096 0.000 0.903 125 L HN 0.288 nan 8.230 nan 0.000 0.435 126 S N -0.858 114.840 115.700 -0.002 0.000 2.402 126 S HA -0.146 4.323 4.470 -0.001 0.000 0.229 126 S C 2.082 176.641 174.600 -0.068 0.000 1.021 126 S CA 0.935 59.114 58.200 -0.035 0.000 0.974 126 S CB -0.165 63.036 63.200 0.002 0.000 0.800 126 S HN 0.318 nan 8.310 nan 0.000 0.484 127 R N 0.823 121.288 120.500 -0.059 0.000 2.153 127 R HA 0.126 4.465 4.340 -0.001 0.000 0.218 127 R C 2.191 178.417 176.300 -0.124 0.000 1.072 127 R CA 0.992 57.086 56.100 -0.011 0.000 0.990 127 R CB -0.325 30.049 30.300 0.124 0.000 0.889 127 R HN 0.385 nan 8.270 nan 0.000 0.452 128 A N 1.208 123.690 122.820 -0.563 0.000 1.929 128 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 128 A C 1.985 179.273 177.584 -0.492 0.000 1.176 128 A CA 0.712 52.012 52.037 -1.229 0.000 0.628 128 A CB -0.241 17.229 19.000 -2.550 0.000 0.816 128 A HN 0.160 nan 8.150 nan 0.000 0.444 129 I N -0.565 119.850 120.570 -0.258 0.000 2.286 129 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 129 I C 2.363 178.440 176.117 -0.066 0.000 1.115 129 I CA 1.066 62.363 61.300 -0.006 0.000 1.392 129 I CB -1.218 36.781 38.000 -0.003 0.000 1.065 129 I HN 0.240 nan 8.210 nan 0.000 0.418 130 L N 0.941 122.114 121.223 -0.084 0.000 2.027 130 L HA -0.178 4.162 4.340 -0.001 0.000 0.206 130 L C 2.047 178.859 176.870 -0.097 0.000 1.074 130 L CA 1.838 56.635 54.840 -0.072 0.000 0.745 130 L CB -0.923 41.113 42.059 -0.040 0.000 0.898 130 L HN 0.152 nan 8.230 nan 0.000 0.433 131 D N -0.989 119.378 120.400 -0.055 0.000 2.190 131 D HA -0.215 4.424 4.640 -0.001 0.000 0.200 131 D C 2.137 178.381 176.300 -0.094 0.000 0.992 131 D CA 1.051 55.041 54.000 -0.017 0.000 0.854 131 D CB -0.104 40.795 40.800 0.166 0.000 0.936 131 D HN 0.180 nan 8.370 nan 0.000 0.462 132 L N -0.044 121.092 121.223 -0.144 0.000 2.072 132 L HA -0.067 4.272 4.340 -0.001 0.000 0.205 132 L C 2.200 178.752 176.870 -0.530 0.000 1.079 132 L CA 1.000 55.640 54.840 -0.334 0.000 0.752 132 L CB -0.319 41.598 42.059 -0.236 0.000 0.906 132 L HN -0.108 nan 8.230 nan 0.000 0.436 133 V N -0.737 118.924 119.914 -0.422 0.000 2.490 133 V HA -0.322 3.798 4.120 -0.001 0.000 0.250 133 V C 2.429 178.324 176.094 -0.333 0.000 1.061 133 V CA 1.808 63.790 62.300 -0.529 0.000 1.064 133 V CB -0.489 31.173 31.823 -0.268 0.000 0.670 133 V HN 0.548 nan 8.190 nan 0.000 0.461 134 Q N -1.598 118.068 119.800 -0.223 0.000 2.269 134 Q HA -0.072 4.268 4.340 -0.001 0.000 0.201 134 Q C 2.011 177.948 176.000 -0.105 0.000 0.946 134 Q CA 1.236 56.937 55.803 -0.171 0.000 0.877 134 Q CB -0.112 28.452 28.738 -0.290 0.000 0.963 134 Q HN 0.705 nan 8.270 nan 0.000 0.472 135 F N -0.261 119.500 119.950 -0.315 0.000 2.186 135 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 135 F C 1.046 176.730 175.800 -0.193 0.000 1.090 135 F CA 1.066 58.890 58.000 -0.294 0.000 1.307 135 F CB 0.112 38.851 39.000 -0.435 0.000 1.019 135 F HN -0.010 nan 8.300 nan 0.000 0.489 136 F N 1.056 120.897 119.950 -0.181 0.000 2.811 136 F HA 0.156 4.682 4.527 -0.001 0.000 0.301 136 F C 1.043 176.814 175.800 -0.048 0.000 1.151 136 F CA -0.024 57.854 58.000 -0.205 0.000 1.412 136 F CB -1.189 37.602 39.000 -0.348 0.000 1.113 136 F HN -0.093 nan 8.300 nan 0.000 0.579 137 K N -1.169 119.277 120.400 0.076 0.000 3.096 137 K HA -0.227 4.092 4.320 -0.001 0.000 0.266 137 K C -0.898 175.868 176.600 0.277 0.000 1.043 137 K CA 0.117 56.491 56.287 0.145 0.000 0.758 137 K CB -1.680 30.874 32.500 0.090 0.000 1.260 137 K HN 0.149 nan 8.250 nan 0.000 0.481 138 W N 0.764 122.053 121.300 -0.019 0.000 2.170 138 W HA 0.149 4.808 4.660 -0.001 0.000 0.336 138 W C 1.322 177.814 176.519 -0.045 0.000 1.283 138 W CA -0.432 56.821 57.345 -0.152 0.000 1.224 138 W CB 0.383 29.729 29.460 -0.190 0.000 1.132 138 W HN 0.013 nan 8.180 nan 0.000 0.571 139 K N 0.014 120.473 120.400 0.098 0.000 2.474 139 K HA 0.146 4.466 4.320 -0.001 0.000 0.204 139 K C 0.168 176.762 176.600 -0.011 0.000 1.220 139 K CA 0.617 56.916 56.287 0.021 0.000 0.966 139 K CB 0.601 33.086 32.500 -0.025 0.000 1.049 139 K HN 0.218 nan 8.250 nan 0.000 0.554 140 T N 0.025 114.559 114.554 -0.034 0.000 2.863 140 T HA 0.621 4.970 4.350 -0.001 0.000 0.285 140 T C -1.458 173.217 174.700 -0.042 0.000 1.009 140 T CA -0.665 61.410 62.100 -0.042 0.000 0.989 140 T CB 2.225 71.048 68.868 -0.075 0.000 1.004 140 T HN -0.150 nan 8.240 nan 0.000 0.455 141 V N 1.825 121.743 119.914 0.006 0.000 3.147 141 V HA 0.753 4.872 4.120 -0.001 0.000 0.306 141 V C -1.358 174.730 176.094 -0.011 0.000 1.209 141 V CA -0.451 61.867 62.300 0.031 0.000 1.023 141 V CB 2.821 34.798 31.823 0.256 0.000 1.059 141 V HN 0.963 nan 8.190 nan 0.000 0.435 142 T N 3.792 118.318 114.554 -0.046 0.000 2.847 142 T HA 0.489 4.839 4.350 -0.001 0.000 0.291 142 T C -0.799 173.857 174.700 -0.072 0.000 0.998 142 T CA -0.261 61.801 62.100 -0.064 0.000 0.967 142 T CB 1.289 70.094 68.868 -0.104 0.000 0.954 142 T HN 0.545 nan 8.240 nan 0.000 0.441 143 V N 4.457 124.359 119.914 -0.020 0.000 2.432 143 V HA 0.354 4.473 4.120 -0.001 0.000 0.271 143 V C 0.083 176.196 176.094 0.032 0.000 1.046 143 V CA -0.576 61.724 62.300 -0.001 0.000 0.945 143 V CB 1.132 32.979 31.823 0.039 0.000 0.992 143 V HN 0.687 nan 8.190 nan 0.000 0.471 144 V N 6.813 126.725 119.914 -0.002 0.000 2.334 144 V HA 0.455 4.574 4.120 -0.001 0.000 0.281 144 V C -0.465 175.729 176.094 0.167 0.000 1.016 144 V CA -0.768 61.567 62.300 0.058 0.000 0.832 144 V CB 0.712 32.579 31.823 0.074 0.000 0.999 144 V HN 0.831 nan 8.190 nan 0.000 0.439 145 Y N 1.059 121.394 120.300 0.057 0.000 2.496 145 Y HA 0.740 5.289 4.550 -0.001 0.000 0.331 145 Y C 0.721 176.657 175.900 0.060 0.000 1.140 145 Y CA -1.068 57.059 58.100 0.045 0.000 1.166 145 Y CB 1.259 39.712 38.460 -0.012 0.000 1.249 145 Y HN 0.420 nan 8.280 nan 0.000 0.479 146 D N 0.217 120.713 120.400 0.160 0.000 2.278 146 D HA -0.069 4.571 4.640 -0.001 0.000 0.228 146 D C -0.413 175.944 176.300 0.095 0.000 1.020 146 D CA 1.277 55.320 54.000 0.071 0.000 0.922 146 D CB -0.163 40.699 40.800 0.103 0.000 1.051 146 D HN 0.827 nan 8.370 nan 0.000 0.452 147 D N -0.744 119.775 120.400 0.199 0.000 2.248 147 D HA 0.094 4.733 4.640 -0.001 0.000 0.246 147 D C 0.939 177.419 176.300 0.300 0.000 1.027 147 D CA -0.154 53.970 54.000 0.206 0.000 0.853 147 D CB 2.035 42.920 40.800 0.142 0.000 1.243 147 D HN 0.079 nan 8.370 nan 0.000 0.462 148 S N 1.807 117.680 115.700 0.287 0.000 2.432 148 S HA -0.320 4.149 4.470 -0.001 0.000 0.243 148 S C 1.756 176.340 174.600 -0.027 0.000 1.069 148 S CA 2.025 60.334 58.200 0.181 0.000 1.047 148 S CB -1.042 62.229 63.200 0.118 0.000 0.854 148 S HN 0.743 nan 8.310 nan 0.000 0.474 149 T N 1.278 115.850 114.554 0.031 0.000 3.025 149 T HA 0.073 4.423 4.350 -0.001 0.000 0.270 149 T C 1.684 176.295 174.700 -0.148 0.000 1.126 149 T CA 1.129 63.229 62.100 0.000 0.000 1.105 149 T CB -0.796 68.153 68.868 0.135 0.000 0.884 149 T HN 0.659 nan 8.240 nan 0.000 0.522 150 G N 0.513 109.198 108.800 -0.192 0.000 2.484 150 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.218 150 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.218 150 G C 1.410 176.057 174.900 -0.421 0.000 1.130 150 G CA 0.188 45.099 45.100 -0.314 0.000 0.784 150 G HN 0.503 nan 8.290 nan 0.000 0.543 151 L N 0.074 121.010 121.223 -0.479 0.000 2.056 151 L HA 0.056 4.395 4.340 -0.001 0.000 0.207 151 L C 2.675 179.369 176.870 -0.292 0.000 1.078 151 L CA 0.685 55.271 54.840 -0.425 0.000 0.749 151 L CB -0.295 41.492 42.059 -0.453 0.000 0.901 151 L HN 0.154 nan 8.230 nan 0.000 0.433 152 I N -0.668 119.747 120.570 -0.259 0.000 2.614 152 I HA -0.232 3.937 4.170 -0.001 0.000 0.258 152 I C 2.733 178.722 176.117 -0.213 0.000 1.189 152 I CA 0.982 62.164 61.300 -0.197 0.000 1.462 152 I CB -0.204 37.679 38.000 -0.195 0.000 1.092 152 I HN 0.213 nan 8.210 nan 0.000 0.442 153 R N 0.650 120.876 120.500 -0.456 0.000 2.080 153 R HA 0.093 4.432 4.340 -0.001 0.000 0.222 153 R C 1.496 177.395 176.300 -0.669 0.000 1.107 153 R CA 0.787 56.346 56.100 -0.901 0.000 0.980 153 R CB 0.217 29.597 30.300 -1.534 0.000 0.879 153 R HN 0.264 nan 8.270 nan 0.000 0.439 154 L N 1.810 122.753 121.223 -0.467 0.000 2.912 154 L HA 0.121 4.460 4.340 -0.001 0.000 0.240 154 L C 1.511 178.280 176.870 -0.167 0.000 1.262 154 L CA -0.215 54.452 54.840 -0.289 0.000 1.058 154 L CB 0.425 42.333 42.059 -0.252 0.000 1.383 154 L HN 0.277 nan 8.230 nan 0.000 0.512 155 Q N -0.834 118.884 119.800 -0.137 0.000 2.170 155 Q HA -0.186 4.153 4.340 -0.001 0.000 0.203 155 Q C 1.174 177.151 176.000 -0.037 0.000 0.976 155 Q CA 1.105 56.860 55.803 -0.080 0.000 0.858 155 Q CB -0.047 28.660 28.738 -0.052 0.000 0.907 155 Q HN 0.313 nan 8.270 nan 0.000 0.433 156 E N 0.819 121.007 120.200 -0.019 0.000 2.338 156 E HA -0.037 4.313 4.350 -0.001 0.000 0.197 156 E C 1.785 178.384 176.600 -0.002 0.000 1.007 156 E CA 0.432 56.835 56.400 0.004 0.000 0.849 156 E CB 0.032 29.747 29.700 0.025 0.000 0.774 156 E HN 0.448 nan 8.360 nan 0.000 0.506 157 L N 0.067 121.276 121.223 -0.023 0.000 2.168 157 L HA 0.048 4.387 4.340 -0.001 0.000 0.203 157 L C 2.079 178.947 176.870 -0.004 0.000 1.078 157 L CA 0.560 55.392 54.840 -0.014 0.000 0.780 157 L CB -0.057 41.981 42.059 -0.034 0.000 0.939 157 L HN 0.069 nan 8.230 nan 0.000 0.451 158 I N -0.060 120.494 120.570 -0.027 0.000 2.614 158 I HA -0.271 3.899 4.170 -0.001 0.000 0.258 158 I C 1.990 178.103 176.117 -0.007 0.000 1.189 158 I CA 1.098 62.384 61.300 -0.024 0.000 1.462 158 I CB -0.131 37.837 38.000 -0.054 0.000 1.092 158 I HN 0.270 nan 8.210 nan 0.000 0.442 159 K N 0.629 121.029 120.400 0.001 0.000 2.356 159 K HA 0.157 4.476 4.320 -0.001 0.000 0.195 159 K C 2.169 178.785 176.600 0.028 0.000 1.037 159 K CA 0.645 56.939 56.287 0.011 0.000 1.014 159 K CB 0.141 32.648 32.500 0.012 0.000 0.815 159 K HN 0.169 nan 8.250 nan 0.000 0.507 160 A N 2.434 125.279 122.820 0.041 0.000 1.986 160 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 160 A C -0.799 176.834 177.584 0.081 0.000 1.171 160 A CA 1.123 53.206 52.037 0.076 0.000 0.640 160 A CB -1.255 17.805 19.000 0.100 0.000 0.811 160 A HN 0.123 nan 8.150 nan 0.000 0.451 161 P HA 0.006 nan 4.420 nan 0.000 0.242 161 P C 0.818 178.120 177.300 0.004 0.000 1.198 161 P CA 1.211 64.319 63.100 0.013 0.000 0.756 161 P CB 0.159 31.860 31.700 0.002 0.000 0.911 162 S N -1.693 114.020 115.700 0.021 0.000 2.524 162 S HA 0.169 4.638 4.470 -0.001 0.000 0.222 162 S C 1.556 176.173 174.600 0.029 0.000 1.040 162 S CA -0.017 58.193 58.200 0.016 0.000 0.915 162 S CB 0.211 63.421 63.200 0.016 0.000 0.831 162 S HN 0.206 nan 8.310 nan 0.000 0.492 163 R N 0.009 120.542 120.500 0.055 0.000 2.038 163 R HA 0.267 4.606 4.340 -0.001 0.000 0.214 163 R C 0.725 177.098 176.300 0.123 0.000 1.249 163 R CA 0.245 56.391 56.100 0.077 0.000 1.025 163 R CB -0.454 29.895 30.300 0.083 0.000 0.911 163 R HN 0.329 nan 8.270 nan 0.000 0.456 164 Y N 2.048 122.353 120.300 0.008 0.000 2.289 164 Y HA 0.182 4.731 4.550 -0.001 0.000 0.332 164 Y C -0.160 175.745 175.900 0.009 0.000 1.324 164 Y CA -1.642 56.463 58.100 0.009 0.000 1.478 164 Y CB 0.477 38.943 38.460 0.010 0.000 1.378 164 Y HN -0.075 nan 8.280 nan 0.000 0.558 165 N N 2.866 121.022 118.700 -0.907 0.000 2.868 165 N HA 0.289 5.028 4.740 -0.001 0.000 0.252 165 N C -2.038 172.972 175.510 -0.833 0.000 1.130 165 N CA 0.048 52.662 53.050 -0.727 0.000 1.026 165 N CB -0.745 37.432 38.487 -0.517 0.000 1.335 165 N HN 0.610 nan 8.380 nan 0.000 0.516 166 L N 1.919 122.894 121.223 -0.413 0.000 2.434 166 L HA 0.571 4.911 4.340 -0.001 0.000 0.260 166 L C -1.025 175.795 176.870 -0.084 0.000 0.983 166 L CA -0.528 54.195 54.840 -0.195 0.000 0.820 166 L CB 1.839 43.892 42.059 -0.011 0.000 1.361 166 L HN 0.300 nan 8.230 nan 0.000 0.410 167 R N 4.417 124.889 120.500 -0.046 0.000 2.468 167 R HA 0.607 4.946 4.340 -0.001 0.000 0.302 167 R C -1.671 174.619 176.300 -0.015 0.000 1.041 167 R CA -0.781 55.298 56.100 -0.035 0.000 0.899 167 R CB 1.303 31.572 30.300 -0.051 0.000 1.167 167 R HN 0.440 nan 8.270 nan 0.000 0.483 168 L N -0.552 120.670 121.223 -0.003 0.000 2.334 168 L HA 0.652 4.992 4.340 -0.001 0.000 0.273 168 L C -0.369 176.497 176.870 -0.007 0.000 1.013 168 L CA -0.740 54.102 54.840 0.004 0.000 0.816 168 L CB 1.062 43.137 42.059 0.026 0.000 1.278 168 L HN 0.214 nan 8.230 nan 0.000 0.431 169 K N 3.182 123.574 120.400 -0.014 0.000 2.123 169 K HA 0.660 4.980 4.320 -0.001 0.000 0.259 169 K C -1.048 175.558 176.600 0.010 0.000 0.960 169 K CA -0.697 55.583 56.287 -0.011 0.000 0.872 169 K CB 2.093 34.574 32.500 -0.030 0.000 1.079 169 K HN 0.519 nan 8.250 nan 0.000 0.440 170 I N 3.351 123.940 120.570 0.032 0.000 2.355 170 I HA 0.358 4.527 4.170 -0.001 0.000 0.288 170 I C -0.066 176.100 176.117 0.081 0.000 0.999 170 I CA -0.536 60.815 61.300 0.084 0.000 1.163 170 I CB 1.143 39.212 38.000 0.115 0.000 1.316 170 I HN 0.504 nan 8.210 nan 0.000 0.454 171 R N 4.025 124.558 120.500 0.056 0.000 2.854 171 R HA 0.598 4.937 4.340 -0.001 0.000 0.271 171 R C -0.691 175.517 176.300 -0.153 0.000 0.996 171 R CA -0.796 55.292 56.100 -0.018 0.000 0.961 171 R CB 2.766 33.053 30.300 -0.022 0.000 1.182 171 R HN 0.554 nan 8.270 nan 0.000 0.479 172 Q N 1.692 121.338 119.800 -0.257 0.000 2.365 172 Q HA 0.403 4.743 4.340 -0.001 0.000 0.269 172 Q C -1.093 174.765 176.000 -0.237 0.000 1.061 172 Q CA -0.754 54.749 55.803 -0.501 0.000 0.816 172 Q CB 1.688 30.037 28.738 -0.648 0.000 1.325 172 Q HN 0.457 nan 8.270 nan 0.000 0.446 173 L N 4.098 125.202 121.223 -0.198 0.000 2.452 173 L HA 0.356 4.696 4.340 -0.001 0.000 0.267 173 L C -1.972 174.846 176.870 -0.088 0.000 1.188 173 L CA -1.615 53.174 54.840 -0.086 0.000 0.821 173 L CB 0.165 42.200 42.059 -0.040 0.000 1.102 173 L HN 0.573 nan 8.230 nan 0.000 0.470 174 P HA 0.165 nan 4.420 nan 0.000 0.276 174 P C 0.115 177.398 177.300 -0.028 0.000 1.261 174 P CA -0.481 62.596 63.100 -0.038 0.000 0.800 174 P CB 0.780 32.464 31.700 -0.027 0.000 1.066 175 A N 1.009 123.819 122.820 -0.017 0.000 1.909 175 A HA -0.190 4.129 4.320 -0.001 0.000 0.221 175 A C 0.934 178.512 177.584 -0.009 0.000 1.223 175 A CA 2.189 54.221 52.037 -0.008 0.000 0.658 175 A CB -1.400 17.597 19.000 -0.004 0.000 0.831 175 A HN 0.740 nan 8.150 nan 0.000 0.462 176 D N -2.254 118.138 120.400 -0.013 0.000 2.278 176 D HA 0.287 4.927 4.640 -0.001 0.000 0.245 176 D C 0.324 176.611 176.300 -0.022 0.000 1.052 176 D CA 0.207 54.198 54.000 -0.015 0.000 0.834 176 D CB 1.314 42.107 40.800 -0.012 0.000 1.194 176 D HN 0.054 nan 8.370 nan 0.000 0.481 177 T N 2.177 116.714 114.554 -0.029 0.000 2.962 177 T HA -0.133 4.217 4.350 -0.001 0.000 0.270 177 T C 1.463 176.140 174.700 -0.038 0.000 1.088 177 T CA 0.810 62.885 62.100 -0.042 0.000 1.127 177 T CB -0.010 68.825 68.868 -0.056 0.000 0.883 177 T HN 0.292 nan 8.240 nan 0.000 0.493 178 K N 1.478 121.861 120.400 -0.030 0.000 2.360 178 K HA -0.031 4.288 4.320 -0.001 0.000 0.201 178 K C 0.220 176.807 176.600 -0.022 0.000 1.046 178 K CA 0.751 57.022 56.287 -0.026 0.000 0.945 178 K CB -0.012 32.476 32.500 -0.020 0.000 0.750 178 K HN 0.135 nan 8.250 nan 0.000 0.464 179 D N -1.110 119.278 120.400 -0.021 0.000 2.613 179 D HA 0.266 4.906 4.640 -0.001 0.000 0.312 179 D C -0.667 175.622 176.300 -0.018 0.000 1.202 179 D CA -0.044 53.946 54.000 -0.017 0.000 0.825 179 D CB 0.887 41.680 40.800 -0.012 0.000 1.113 179 D HN 0.038 nan 8.370 nan 0.000 0.502 180 A N 0.819 123.625 122.820 -0.023 0.000 2.337 180 A HA 0.077 4.397 4.320 -0.001 0.000 0.227 180 A C 1.860 179.440 177.584 -0.006 0.000 1.259 180 A CA 0.109 52.135 52.037 -0.017 0.000 0.870 180 A CB 0.173 19.154 19.000 -0.032 0.000 0.927 180 A HN 0.099 nan 8.150 nan 0.000 0.497 181 K N 0.147 120.543 120.400 -0.008 0.000 2.067 181 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 181 K C -0.967 175.636 176.600 0.005 0.000 1.048 181 K CA 1.096 57.382 56.287 -0.002 0.000 0.954 181 K CB -0.772 31.724 32.500 -0.006 0.000 0.737 181 K HN 0.246 nan 8.250 nan 0.000 0.444 182 P HA -0.177 nan 4.420 nan 0.000 0.218 182 P C 1.346 178.649 177.300 0.005 0.000 1.148 182 P CA 1.009 64.110 63.100 0.002 0.000 0.822 182 P CB 0.111 31.809 31.700 -0.002 0.000 0.784 183 L N -1.308 119.920 121.223 0.008 0.000 2.049 183 L HA -0.035 4.304 4.340 -0.001 0.000 0.203 183 L C 2.183 179.072 176.870 0.031 0.000 1.074 183 L CA 1.524 56.373 54.840 0.014 0.000 0.749 183 L CB -1.141 40.928 42.059 0.017 0.000 0.907 183 L HN -0.182 nan 8.230 nan 0.000 0.439 184 L N -0.075 121.174 121.223 0.043 0.000 2.187 184 L HA -0.245 4.094 4.340 -0.001 0.000 0.213 184 L C 2.575 179.474 176.870 0.049 0.000 1.100 184 L CA 1.504 56.381 54.840 0.062 0.000 0.765 184 L CB -0.514 41.575 42.059 0.049 0.000 0.904 184 L HN 0.362 nan 8.230 nan 0.000 0.437 185 K N 0.043 120.462 120.400 0.031 0.000 2.167 185 K HA -0.128 4.191 4.320 -0.001 0.000 0.203 185 K C 1.867 178.478 176.600 0.019 0.000 1.052 185 K CA 0.843 57.146 56.287 0.028 0.000 0.956 185 K CB 0.192 32.702 32.500 0.018 0.000 0.735 185 K HN 0.326 nan 8.250 nan 0.000 0.451 186 E N 0.190 120.396 120.200 0.010 0.000 2.072 186 E HA -0.133 4.216 4.350 -0.001 0.000 0.190 186 E C 1.994 178.583 176.600 -0.018 0.000 0.982 186 E CA 1.214 57.611 56.400 -0.005 0.000 0.803 186 E CB 0.020 29.715 29.700 -0.009 0.000 0.755 186 E HN 0.331 nan 8.360 nan 0.000 0.453 187 M N 0.625 120.224 119.600 -0.003 0.000 2.117 187 M HA -0.160 4.320 4.480 -0.001 0.000 0.262 187 M C 2.387 178.673 176.300 -0.025 0.000 1.065 187 M CA 1.311 56.599 55.300 -0.019 0.000 1.114 187 M CB -0.184 32.433 32.600 0.028 0.000 1.361 187 M HN -0.073 nan 8.290 nan 0.000 0.408 188 K N 0.560 120.989 120.400 0.049 0.000 2.002 188 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 188 K C 2.181 178.784 176.600 0.005 0.000 1.048 188 K CA 1.427 57.775 56.287 0.100 0.000 0.930 188 K CB -0.116 32.466 32.500 0.136 0.000 0.714 188 K HN 0.165 nan 8.250 nan 0.000 0.438 189 R N -0.468 120.029 120.500 -0.005 0.000 2.159 189 R HA -0.102 4.238 4.340 -0.001 0.000 0.237 189 R C 1.710 177.963 176.300 -0.078 0.000 1.131 189 R CA 1.553 57.637 56.100 -0.026 0.000 0.982 189 R CB -0.210 30.080 30.300 -0.016 0.000 0.868 189 R HN 0.314 nan 8.270 nan 0.000 0.453 190 G N -0.292 108.438 108.800 -0.116 0.000 3.189 190 G HA2 0.005 3.964 3.960 -0.001 0.000 0.225 190 G HA3 0.005 3.964 3.960 -0.001 0.000 0.225 190 G C -0.336 174.384 174.900 -0.299 0.000 1.159 190 G CA -0.316 44.686 45.100 -0.163 0.000 0.763 190 G HN 0.213 nan 8.290 nan 0.000 0.549 191 K N 0.482 120.624 120.400 -0.430 0.000 3.077 191 K HA -0.179 4.140 4.320 -0.001 0.000 0.264 191 K C -0.565 175.354 176.600 -1.135 0.000 1.008 191 K CA 0.777 56.480 56.287 -0.973 0.000 0.740 191 K CB -1.423 30.666 32.500 -0.684 0.000 1.273 191 K HN 0.568 nan 8.250 nan 0.000 0.477 192 E N 0.459 120.227 120.200 -0.720 0.000 1.892 192 E HA 0.079 4.429 4.350 -0.001 0.000 0.271 192 E C 0.380 176.687 176.600 -0.488 0.000 1.146 192 E CA -0.342 55.763 56.400 -0.492 0.000 1.096 192 E CB -0.045 29.511 29.700 -0.241 0.000 1.155 192 E HN 0.173 nan 8.360 nan 0.000 0.458 193 F N 0.169 119.820 119.950 -0.498 0.000 2.615 193 F HA -0.003 4.523 4.527 -0.001 0.000 0.297 193 F C 0.998 176.256 175.800 -0.903 0.000 1.124 193 F CA 0.321 57.821 58.000 -0.834 0.000 1.451 193 F CB 0.042 38.401 39.000 -1.067 0.000 1.103 193 F HN 0.310 nan 8.300 nan 0.000 0.569 194 H N 0.216 118.978 119.070 -0.512 0.000 2.541 194 H HA 0.598 5.153 4.556 -0.001 0.000 0.316 194 H C -0.559 174.420 175.328 -0.581 0.000 1.043 194 H CA -0.414 55.078 56.048 -0.926 0.000 1.232 194 H CB 1.628 30.349 29.762 -1.736 0.000 1.406 194 H HN -0.238 nan 8.280 nan 0.000 0.469 195 V N 5.126 124.855 119.914 -0.308 0.000 2.841 195 V HA 0.344 4.464 4.120 -0.001 0.000 0.310 195 V C 0.029 176.040 176.094 -0.138 0.000 1.090 195 V CA -0.726 61.434 62.300 -0.233 0.000 0.930 195 V CB 2.883 34.495 31.823 -0.352 0.000 1.014 195 V HN 0.599 nan 8.190 nan 0.000 0.425 196 I N 3.748 124.203 120.570 -0.192 0.000 2.382 196 I HA 0.437 4.606 4.170 -0.001 0.000 0.286 196 I C -1.222 174.727 176.117 -0.279 0.000 1.002 196 I CA -0.228 60.984 61.300 -0.146 0.000 1.135 196 I CB 1.405 39.410 38.000 0.008 0.000 1.288 196 I HN 0.408 nan 8.210 nan 0.000 0.448 197 F N 4.075 123.948 119.950 -0.128 0.000 2.371 197 F HA 0.193 4.719 4.527 -0.001 0.000 0.363 197 F C 0.519 176.361 175.800 0.070 0.000 1.122 197 F CA -0.826 57.148 58.000 -0.043 0.000 1.129 197 F CB 0.687 39.635 39.000 -0.087 0.000 1.173 197 F HN 0.401 nan 8.300 nan 0.000 0.489 198 D N 4.287 124.845 120.400 0.264 0.000 2.485 198 D HA 0.494 5.133 4.640 -0.001 0.000 0.221 198 D C -0.948 175.471 176.300 0.199 0.000 1.112 198 D CA -0.042 54.068 54.000 0.184 0.000 0.911 198 D CB 0.158 41.017 40.800 0.097 0.000 1.019 198 D HN 0.572 nan 8.370 nan 0.000 0.516 199 C N 1.232 120.664 119.300 0.220 0.000 3.306 199 C HA 0.753 5.212 4.460 -0.001 0.000 0.335 199 C C 0.158 175.263 174.990 0.191 0.000 1.382 199 C CA -0.989 58.138 59.018 0.181 0.000 1.254 199 C CB 0.623 28.459 27.740 0.160 0.000 1.555 199 C HN 0.507 nan 8.230 nan 0.000 0.463 200 S N 0.661 116.467 115.700 0.178 0.000 2.573 200 S HA 0.162 4.631 4.470 -0.001 0.000 0.277 200 S C 1.233 175.994 174.600 0.269 0.000 1.346 200 S CA 0.946 59.285 58.200 0.231 0.000 1.034 200 S CB 0.283 63.636 63.200 0.254 0.000 0.879 200 S HN 1.487 nan 8.310 nan 0.000 0.528 201 H N 1.338 120.437 119.070 0.047 0.000 2.422 201 H HA -0.092 4.463 4.556 -0.001 0.000 0.298 201 H C 1.300 176.599 175.328 -0.048 0.000 1.098 201 H CA 2.073 58.104 56.048 -0.027 0.000 1.315 201 H CB -1.114 28.635 29.762 -0.022 0.000 1.382 201 H HN 0.835 nan 8.280 nan 0.000 0.523 202 E N 0.143 120.260 120.200 -0.138 0.000 2.110 202 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 202 E C 2.220 178.766 176.600 -0.091 0.000 0.988 202 E CA 1.180 57.451 56.400 -0.215 0.000 0.804 202 E CB -0.014 29.607 29.700 -0.132 0.000 0.745 202 E HN 0.322 nan 8.360 nan 0.000 0.458 203 M N -0.010 119.581 119.600 -0.015 0.000 2.288 203 M HA 0.037 4.516 4.480 -0.001 0.000 0.266 203 M C 2.319 178.563 176.300 -0.093 0.000 1.072 203 M CA 0.920 56.199 55.300 -0.034 0.000 1.132 203 M CB -0.504 32.106 32.600 0.016 0.000 1.386 203 M HN 0.166 nan 8.290 nan 0.000 0.432 204 A N 0.187 122.960 122.820 -0.078 0.000 1.930 204 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 204 A C 2.374 179.822 177.584 -0.226 0.000 1.175 204 A CA 1.709 53.655 52.037 -0.152 0.000 0.627 204 A CB -0.716 18.169 19.000 -0.192 0.000 0.815 204 A HN 0.447 nan 8.150 nan 0.000 0.443 205 A N -0.533 122.175 122.820 -0.186 0.000 1.933 205 A HA 0.134 4.454 4.320 -0.001 0.000 0.218 205 A C 2.293 179.802 177.584 -0.124 0.000 1.175 205 A CA 1.841 53.785 52.037 -0.156 0.000 0.628 205 A CB -1.100 17.810 19.000 -0.150 0.000 0.814 205 A HN 0.694 nan 8.150 nan 0.000 0.444 206 G N -0.942 107.781 108.800 -0.129 0.000 2.494 206 G HA2 0.052 4.011 3.960 -0.001 0.000 0.216 206 G HA3 0.052 4.011 3.960 -0.001 0.000 0.216 206 G C 1.363 176.178 174.900 -0.142 0.000 1.140 206 G CA 0.919 45.954 45.100 -0.108 0.000 0.801 206 G HN 0.389 nan 8.290 nan 0.000 0.536 207 I N 0.673 121.111 120.570 -0.221 0.000 2.333 207 I HA 0.129 4.298 4.170 -0.001 0.000 0.246 207 I C 2.512 178.429 176.117 -0.333 0.000 1.106 207 I CA 0.552 61.665 61.300 -0.310 0.000 1.411 207 I CB -0.056 37.617 38.000 -0.544 0.000 1.082 207 I HN 0.046 nan 8.210 nan 0.000 0.420 208 L N -0.076 120.930 121.223 -0.361 0.000 2.187 208 L HA -0.252 4.087 4.340 -0.001 0.000 0.213 208 L C 2.390 179.103 176.870 -0.262 0.000 1.100 208 L CA 1.331 55.904 54.840 -0.446 0.000 0.765 208 L CB -0.812 40.898 42.059 -0.582 0.000 0.904 208 L HN 0.231 nan 8.230 nan 0.000 0.437 209 K N -0.394 119.954 120.400 -0.086 0.000 2.025 209 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 209 K C 2.201 178.783 176.600 -0.030 0.000 1.049 209 K CA 1.044 57.342 56.287 0.017 0.000 0.933 209 K CB -0.053 32.450 32.500 0.006 0.000 0.714 209 K HN 0.313 nan 8.250 nan 0.000 0.438 210 Q N 0.110 119.864 119.800 -0.076 0.000 2.167 210 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 210 Q C 2.129 178.086 176.000 -0.071 0.000 0.970 210 Q CA 1.334 57.099 55.803 -0.064 0.000 0.855 210 Q CB -0.214 28.482 28.738 -0.070 0.000 0.911 210 Q HN 0.303 nan 8.270 nan 0.000 0.438 211 A N 1.096 123.841 122.820 -0.125 0.000 1.873 211 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 211 A C 2.171 179.692 177.584 -0.106 0.000 1.186 211 A CA 1.079 53.032 52.037 -0.139 0.000 0.616 211 A CB -0.648 18.197 19.000 -0.259 0.000 0.823 211 A HN 0.296 nan 8.150 nan 0.000 0.442 212 L N 0.031 121.208 121.223 -0.076 0.000 2.012 212 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 212 L C 2.705 179.582 176.870 0.013 0.000 1.073 212 L CA 2.303 57.152 54.840 0.016 0.000 0.748 212 L CB -0.753 41.400 42.059 0.157 0.000 0.891 212 L HN 0.358 nan 8.230 nan 0.000 0.431 213 A N -1.369 121.455 122.820 0.006 0.000 2.024 213 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 213 A C 2.130 179.714 177.584 -0.000 0.000 1.164 213 A CA 2.000 54.039 52.037 0.004 0.000 0.643 213 A CB -0.490 18.509 19.000 -0.003 0.000 0.806 213 A HN 0.514 nan 8.150 nan 0.000 0.451 214 M N -1.850 117.743 119.600 -0.011 0.000 2.441 214 M HA 0.158 4.637 4.480 -0.001 0.000 0.244 214 M C 1.238 177.540 176.300 0.002 0.000 1.122 214 M CA 0.975 56.273 55.300 -0.004 0.000 1.041 214 M CB -0.162 32.432 32.600 -0.011 0.000 1.438 214 M HN 0.738 nan 8.290 nan 0.000 0.484 215 G N 1.701 110.497 108.800 -0.008 0.000 2.204 215 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 215 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 215 G C 0.360 175.246 174.900 -0.023 0.000 1.062 215 G CA 0.186 45.292 45.100 0.010 0.000 0.798 215 G HN 0.496 nan 8.290 nan 0.000 0.496 216 M N -0.422 119.082 119.600 -0.160 0.000 2.412 216 M HA 0.404 4.883 4.480 -0.001 0.000 0.315 216 M C 0.685 176.755 176.300 -0.384 0.000 1.092 216 M CA 0.109 55.064 55.300 -0.576 0.000 0.974 216 M CB 0.447 32.648 32.600 -0.664 0.000 1.437 216 M HN 0.106 nan 8.290 nan 0.000 0.524 217 M N 2.010 121.552 119.600 -0.096 0.000 2.628 217 M HA 0.336 4.815 4.480 -0.001 0.000 0.327 217 M C 0.105 176.443 176.300 0.063 0.000 1.223 217 M CA 0.220 55.536 55.300 0.028 0.000 1.221 217 M CB -0.489 32.126 32.600 0.024 0.000 1.202 217 M HN 0.211 nan 8.290 nan 0.000 0.473 218 T N -2.123 112.495 114.554 0.107 0.000 2.681 218 T HA 0.436 4.785 4.350 -0.001 0.000 0.296 218 T C 0.782 175.479 174.700 -0.004 0.000 1.157 218 T CA -0.654 61.461 62.100 0.025 0.000 1.025 218 T CB 1.675 70.520 68.868 -0.038 0.000 1.441 218 T HN 0.495 nan 8.240 nan 0.000 0.504 219 E N 0.020 120.120 120.200 -0.167 0.000 2.511 219 E HA -0.044 4.305 4.350 -0.001 0.000 0.196 219 E C 0.821 177.347 176.600 -0.124 0.000 1.066 219 E CA 0.642 56.950 56.400 -0.153 0.000 0.871 219 E CB -0.360 29.230 29.700 -0.183 0.000 0.863 219 E HN 0.674 nan 8.360 nan 0.000 0.520 220 Y N 0.309 120.471 120.300 -0.230 0.000 2.365 220 Y HA 0.098 4.648 4.550 -0.001 0.000 0.293 220 Y C 0.701 176.180 175.900 -0.702 0.000 1.119 220 Y CA -0.418 57.312 58.100 -0.616 0.000 1.203 220 Y CB -0.430 37.427 38.460 -1.005 0.000 1.026 220 Y HN -0.047 nan 8.280 nan 0.000 0.549 221 Y N -0.696 119.489 120.300 -0.191 0.000 2.376 221 Y HA 0.431 4.981 4.550 -0.001 0.000 0.325 221 Y C 0.001 175.723 175.900 -0.297 0.000 1.199 221 Y CA -0.775 57.144 58.100 -0.301 0.000 1.206 221 Y CB 1.097 39.377 38.460 -0.300 0.000 1.229 221 Y HN -0.076 nan 8.280 nan 0.000 0.480 222 H N 1.411 120.246 119.070 -0.392 0.000 2.782 222 H HA 0.400 4.955 4.556 -0.001 0.000 0.347 222 H C -1.932 173.246 175.328 -0.251 0.000 1.038 222 H CA -0.860 55.086 56.048 -0.171 0.000 1.255 222 H CB 0.915 30.715 29.762 0.064 0.000 1.623 222 H HN 0.634 nan 8.280 nan 0.000 0.525 223 Y N 5.009 125.591 120.300 0.470 0.000 2.352 223 Y HA 0.354 4.903 4.550 -0.001 0.000 0.339 223 Y C -0.035 175.952 175.900 0.144 0.000 0.992 223 Y CA -0.795 57.407 58.100 0.170 0.000 1.100 223 Y CB 1.258 39.766 38.460 0.081 0.000 1.192 223 Y HN 0.398 nan 8.280 nan 0.000 0.458 224 I N 3.955 124.589 120.570 0.106 0.000 2.460 224 I HA 0.347 4.517 4.170 -0.001 0.000 0.298 224 I C -1.090 174.940 176.117 -0.144 0.000 0.989 224 I CA -0.786 60.553 61.300 0.065 0.000 1.173 224 I CB 1.456 39.493 38.000 0.062 0.000 1.338 224 I HN 0.439 nan 8.210 nan 0.000 0.456 225 F N 2.331 122.411 119.950 0.217 0.000 2.493 225 F HA 0.203 4.730 4.527 -0.001 0.000 0.329 225 F C 1.465 177.374 175.800 0.183 0.000 1.126 225 F CA -0.607 57.523 58.000 0.217 0.000 0.937 225 F CB 1.993 41.108 39.000 0.191 0.000 1.146 225 F HN 0.542 nan 8.300 nan 0.000 0.442 226 T N -2.141 112.605 114.554 0.320 0.000 2.867 226 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 226 T C 1.198 176.058 174.700 0.267 0.000 1.057 226 T CA 0.927 63.172 62.100 0.242 0.000 1.136 226 T CB -0.428 68.514 68.868 0.123 0.000 0.874 226 T HN 0.533 nan 8.240 nan 0.000 0.466 227 T N 1.119 115.845 114.554 0.287 0.000 2.946 227 T HA 0.176 4.525 4.350 -0.001 0.000 0.312 227 T C 0.891 175.711 174.700 0.201 0.000 1.066 227 T CA -0.086 62.146 62.100 0.220 0.000 1.138 227 T CB 0.020 68.999 68.868 0.184 0.000 1.014 227 T HN 0.340 nan 8.240 nan 0.000 0.544 228 L N 2.955 124.268 121.223 0.150 0.000 2.585 228 L HA 0.260 4.599 4.340 -0.001 0.000 0.226 228 L C 1.038 177.978 176.870 0.116 0.000 1.113 228 L CA 0.212 55.133 54.840 0.135 0.000 0.876 228 L CB 0.198 42.296 42.059 0.067 0.000 1.072 228 L HN 0.542 nan 8.230 nan 0.000 0.468 229 D N 0.519 120.963 120.400 0.073 0.000 3.179 229 D HA 0.083 4.722 4.640 -0.001 0.000 0.267 229 D C 1.315 177.680 176.300 0.108 0.000 1.348 229 D CA 0.012 54.072 54.000 0.100 0.000 0.897 229 D CB 1.183 41.934 40.800 -0.082 0.000 1.062 229 D HN 0.069 nan 8.370 nan 0.000 0.494 230 L N -0.470 120.815 121.223 0.104 0.000 2.156 230 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 230 L C 1.529 178.341 176.870 -0.097 0.000 1.095 230 L CA 1.336 56.157 54.840 -0.031 0.000 0.770 230 L CB -0.396 41.655 42.059 -0.012 0.000 0.914 230 L HN 0.063 nan 8.230 nan 0.000 0.439 231 F N -0.662 119.238 119.950 -0.084 0.000 2.641 231 F HA -0.036 4.491 4.527 -0.001 0.000 0.298 231 F C 2.243 177.611 175.800 -0.720 0.000 1.146 231 F CA 0.758 58.639 58.000 -0.199 0.000 1.464 231 F CB -0.476 38.568 39.000 0.073 0.000 1.101 231 F HN 0.151 nan 8.300 nan 0.000 0.585 232 A N -0.586 121.935 122.820 -0.498 0.000 2.119 232 A HA 0.078 4.398 4.320 -0.001 0.000 0.216 232 A C 0.841 178.188 177.584 -0.396 0.000 1.152 232 A CA 0.432 52.055 52.037 -0.690 0.000 0.708 232 A CB -0.487 18.523 19.000 0.018 0.000 0.805 232 A HN 0.126 nan 8.150 nan 0.000 0.460 233 L N 0.643 121.690 121.223 -0.295 0.000 2.326 233 L HA 0.284 4.623 4.340 -0.001 0.000 0.278 233 L C 0.002 176.747 176.870 -0.208 0.000 1.092 233 L CA -0.290 54.413 54.840 -0.228 0.000 0.810 233 L CB 0.957 42.882 42.059 -0.224 0.000 1.153 233 L HN 0.186 nan 8.230 nan 0.000 0.439 234 D N 2.010 122.318 120.400 -0.154 0.000 2.383 234 D HA 0.083 4.722 4.640 -0.001 0.000 0.252 234 D C 0.288 176.518 176.300 -0.117 0.000 1.166 234 D CA 0.330 54.249 54.000 -0.134 0.000 0.879 234 D CB 1.094 41.821 40.800 -0.121 0.000 1.164 234 D HN 0.227 nan 8.370 nan 0.000 0.462 235 V N 3.676 123.507 119.914 -0.138 0.000 3.477 235 V HA 0.043 4.162 4.120 -0.001 0.000 0.297 235 V C 1.646 177.628 176.094 -0.187 0.000 1.433 235 V CA -0.054 62.182 62.300 -0.105 0.000 1.052 235 V CB 0.393 32.140 31.823 -0.127 0.000 0.895 235 V HN 0.539 nan 8.190 nan 0.000 0.438 236 E N 2.024 122.097 120.200 -0.212 0.000 2.085 236 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 236 E C -0.556 175.894 176.600 -0.251 0.000 0.994 236 E CA 2.006 58.288 56.400 -0.196 0.000 0.801 236 E CB -0.751 28.873 29.700 -0.127 0.000 0.743 236 E HN 0.453 nan 8.360 nan 0.000 0.453 237 P HA -0.061 nan 4.420 nan 0.000 0.230 237 P C -0.046 176.940 177.300 -0.524 0.000 1.158 237 P CA 1.071 63.808 63.100 -0.605 0.000 0.769 237 P CB 0.051 31.126 31.700 -1.041 0.000 0.807 238 Y N -1.634 118.631 120.300 -0.057 0.000 2.448 238 Y HA 0.229 4.778 4.550 -0.001 0.000 0.257 238 Y C 1.988 177.834 175.900 -0.090 0.000 1.089 238 Y CA -0.554 57.516 58.100 -0.050 0.000 1.245 238 Y CB -0.644 37.784 38.460 -0.052 0.000 1.282 238 Y HN -0.117 nan 8.280 nan 0.000 0.529 239 R N -0.973 119.460 120.500 -0.111 0.000 2.280 239 R HA -0.054 4.286 4.340 -0.001 0.000 0.207 239 R C 0.429 176.553 176.300 -0.293 0.000 1.043 239 R CA 1.486 57.439 56.100 -0.246 0.000 1.006 239 R CB -0.689 29.368 30.300 -0.404 0.000 0.885 239 R HN 0.226 nan 8.270 nan 0.000 0.467 240 Y N 0.863 121.169 120.300 0.011 0.000 2.497 240 Y HA 0.150 4.700 4.550 -0.001 0.000 0.265 240 Y C 2.426 178.329 175.900 0.004 0.000 1.111 240 Y CA 0.392 58.492 58.100 -0.001 0.000 1.288 240 Y CB 0.403 38.854 38.460 -0.016 0.000 1.082 240 Y HN 0.212 nan 8.280 nan 0.000 0.536 241 S N -0.817 114.970 115.700 0.146 0.000 2.453 241 S HA 0.075 4.544 4.470 -0.001 0.000 0.231 241 S C 1.908 176.537 174.600 0.048 0.000 1.005 241 S CA 0.625 58.882 58.200 0.095 0.000 0.949 241 S CB -0.716 62.551 63.200 0.111 0.000 0.774 241 S HN 0.574 nan 8.310 nan 0.000 0.510 242 G N 1.365 110.190 108.800 0.041 0.000 2.246 242 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.273 242 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.273 242 G C 0.142 175.040 174.900 -0.004 0.000 1.055 242 G CA 0.155 45.258 45.100 0.005 0.000 0.851 242 G HN 1.484 nan 8.290 nan 0.000 0.500 243 V N -2.662 117.275 119.914 0.038 0.000 3.237 243 V HA 0.505 4.624 4.120 -0.001 0.000 0.305 243 V C 0.612 176.700 176.094 -0.009 0.000 1.096 243 V CA -0.558 61.779 62.300 0.061 0.000 1.130 243 V CB 0.900 32.826 31.823 0.172 0.000 1.048 243 V HN 0.357 nan 8.190 nan 0.000 0.484 244 N N 1.677 120.325 118.700 -0.086 0.000 2.430 244 N HA 0.720 5.459 4.740 -0.001 0.000 0.292 244 N C -0.818 174.678 175.510 -0.024 0.000 1.051 244 N CA -0.485 52.381 53.050 -0.307 0.000 0.917 244 N CB 1.510 39.387 38.487 -1.017 0.000 1.164 244 N HN 0.708 nan 8.380 nan 0.000 0.484 245 M N 1.593 121.241 119.600 0.080 0.000 2.271 245 M HA 0.341 4.821 4.480 -0.001 0.000 0.285 245 M C -1.418 175.071 176.300 0.316 0.000 1.059 245 M CA -0.458 55.046 55.300 0.340 0.000 0.940 245 M CB 2.279 35.061 32.600 0.304 0.000 1.636 245 M HN 0.434 nan 8.290 nan 0.000 0.460 246 T N 1.325 116.141 114.554 0.437 0.000 2.912 246 T HA 0.896 5.245 4.350 -0.001 0.000 0.299 246 T C -0.335 174.501 174.700 0.226 0.000 1.052 246 T CA -0.787 61.493 62.100 0.300 0.000 0.996 246 T CB 2.208 71.317 68.868 0.402 0.000 1.070 246 T HN 0.886 nan 8.240 nan 0.000 0.465 247 G N 0.737 109.559 108.800 0.037 0.000 2.619 247 G HA2 0.704 4.663 3.960 -0.001 0.000 0.305 247 G HA3 0.704 4.663 3.960 -0.001 0.000 0.305 247 G C -2.008 172.722 174.900 -0.283 0.000 1.330 247 G CA -0.699 44.386 45.100 -0.026 0.000 0.789 247 G HN 0.473 nan 8.290 nan 0.000 0.487 248 F N -0.429 119.598 119.950 0.127 0.000 2.509 248 F HA 0.840 5.366 4.527 -0.001 0.000 0.334 248 F C 0.671 176.539 175.800 0.114 0.000 1.060 248 F CA -0.756 57.300 58.000 0.093 0.000 0.997 248 F CB 2.198 41.213 39.000 0.026 0.000 1.271 248 F HN 0.383 nan 8.300 nan 0.000 0.488 249 R N 1.591 122.279 120.500 0.314 0.000 2.512 249 R HA 0.387 4.727 4.340 -0.001 0.000 0.291 249 R C -0.426 175.942 176.300 0.114 0.000 1.097 249 R CA -0.381 55.833 56.100 0.190 0.000 0.940 249 R CB 1.293 31.703 30.300 0.184 0.000 1.198 249 R HN 0.763 nan 8.270 nan 0.000 0.429 250 I N 4.312 124.898 120.570 0.027 0.000 2.584 250 I HA 0.062 4.232 4.170 -0.001 0.000 0.255 250 I C 0.263 176.345 176.117 -0.058 0.000 1.145 250 I CA 0.387 61.660 61.300 -0.044 0.000 1.462 250 I CB 0.203 38.105 38.000 -0.164 0.000 1.102 250 I HN 0.583 nan 8.210 nan 0.000 0.433 251 L N 2.501 123.682 121.223 -0.071 0.000 2.600 251 L HA 0.110 4.449 4.340 -0.001 0.000 0.278 251 L C 0.222 177.023 176.870 -0.115 0.000 1.139 251 L CA 0.300 55.073 54.840 -0.113 0.000 0.933 251 L CB -1.117 40.861 42.059 -0.135 0.000 1.266 251 L HN 0.198 nan 8.230 nan 0.000 0.471 252 N N 2.441 121.075 118.700 -0.109 0.000 2.605 252 N HA -0.058 4.682 4.740 -0.001 0.000 0.282 252 N C 1.201 176.635 175.510 -0.125 0.000 1.206 252 N CA 0.739 53.729 53.050 -0.099 0.000 1.074 252 N CB 0.300 38.733 38.487 -0.089 0.000 1.434 252 N HN 0.766 nan 8.380 nan 0.000 0.506 253 T N -1.063 113.401 114.554 -0.151 0.000 2.985 253 T HA 0.006 4.355 4.350 -0.001 0.000 0.266 253 T C 1.196 175.825 174.700 -0.119 0.000 1.076 253 T CA 0.529 62.530 62.100 -0.165 0.000 1.135 253 T CB -0.019 68.705 68.868 -0.240 0.000 0.890 253 T HN 0.273 nan 8.240 nan 0.000 0.480 254 E N 1.852 121.994 120.200 -0.096 0.000 2.219 254 E HA -0.086 4.263 4.350 -0.001 0.000 0.198 254 E C 0.786 177.354 176.600 -0.054 0.000 0.998 254 E CA 0.580 56.943 56.400 -0.061 0.000 0.818 254 E CB -0.371 29.305 29.700 -0.040 0.000 0.741 254 E HN 0.569 nan 8.360 nan 0.000 0.477 255 N N 0.831 119.492 118.700 -0.067 0.000 2.488 255 N HA -0.005 4.734 4.740 -0.001 0.000 0.274 255 N C 0.516 175.990 175.510 -0.060 0.000 1.111 255 N CA 0.269 53.282 53.050 -0.062 0.000 0.974 255 N CB 1.173 39.614 38.487 -0.077 0.000 1.089 255 N HN -0.292 nan 8.380 nan 0.000 0.465 256 T N 2.607 117.134 114.554 -0.044 0.000 2.833 256 T HA -0.128 4.221 4.350 -0.001 0.000 0.269 256 T C 1.410 176.089 174.700 -0.036 0.000 1.054 256 T CA 1.252 63.331 62.100 -0.035 0.000 1.135 256 T CB -0.022 68.834 68.868 -0.021 0.000 0.869 256 T HN 0.589 nan 8.240 nan 0.000 0.466 257 Q N 0.458 120.233 119.800 -0.042 0.000 2.124 257 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 257 Q C 2.556 178.525 176.000 -0.052 0.000 0.977 257 Q CA 1.114 56.894 55.803 -0.038 0.000 0.850 257 Q CB -0.448 28.262 28.738 -0.045 0.000 0.901 257 Q HN 0.412 nan 8.270 nan 0.000 0.429 258 V N 0.651 120.517 119.914 -0.080 0.000 2.453 258 V HA -0.182 3.937 4.120 -0.001 0.000 0.247 258 V C 2.209 178.237 176.094 -0.110 0.000 1.048 258 V CA 1.655 63.889 62.300 -0.111 0.000 1.049 258 V CB -0.381 31.363 31.823 -0.132 0.000 0.672 258 V HN 0.257 nan 8.190 nan 0.000 0.457 259 S N 0.869 116.516 115.700 -0.087 0.000 2.383 259 S HA -0.177 4.292 4.470 -0.001 0.000 0.227 259 S C 2.257 176.827 174.600 -0.049 0.000 1.026 259 S CA 1.651 59.804 58.200 -0.078 0.000 0.981 259 S CB -0.316 62.849 63.200 -0.057 0.000 0.818 259 S HN 0.819 nan 8.310 nan 0.000 0.472 260 S N 1.671 117.356 115.700 -0.027 0.000 2.387 260 S HA 0.071 4.540 4.470 -0.001 0.000 0.226 260 S C 1.747 176.363 174.600 0.027 0.000 1.026 260 S CA 0.650 58.852 58.200 0.004 0.000 0.972 260 S CB -0.628 62.582 63.200 0.015 0.000 0.814 260 S HN 0.493 nan 8.310 nan 0.000 0.477 261 I N 1.028 121.605 120.570 0.012 0.000 2.546 261 I HA 0.016 4.185 4.170 -0.001 0.000 0.255 261 I C 2.071 178.201 176.117 0.021 0.000 1.163 261 I CA 0.876 62.208 61.300 0.053 0.000 1.457 261 I CB -0.301 37.685 38.000 -0.024 0.000 1.092 261 I HN 0.272 nan 8.210 nan 0.000 0.434 262 I N 0.457 120.988 120.570 -0.065 0.000 2.546 262 I HA -0.205 3.965 4.170 -0.001 0.000 0.255 262 I C 2.483 178.605 176.117 0.010 0.000 1.163 262 I CA 1.104 62.346 61.300 -0.096 0.000 1.457 262 I CB -0.156 37.727 38.000 -0.195 0.000 1.092 262 I HN 0.238 nan 8.210 nan 0.000 0.434 263 E N 1.139 121.345 120.200 0.010 0.000 2.112 263 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 263 E C 1.955 178.565 176.600 0.017 0.000 0.979 263 E CA 0.694 57.105 56.400 0.018 0.000 0.814 263 E CB 0.224 29.931 29.700 0.012 0.000 0.762 263 E HN 0.302 nan 8.360 nan 0.000 0.460 264 K N 0.014 120.440 120.400 0.043 0.000 2.442 264 K HA -0.119 4.200 4.320 -0.001 0.000 0.198 264 K C 1.622 178.140 176.600 -0.137 0.000 1.042 264 K CA 0.723 57.020 56.287 0.017 0.000 0.958 264 K CB -0.045 32.556 32.500 0.170 0.000 0.766 264 K HN 0.379 nan 8.250 nan 0.000 0.474 265 W N 0.357 121.476 121.300 -0.302 0.000 2.525 265 W HA 0.016 4.676 4.660 -0.001 0.000 0.288 265 W C 1.346 177.713 176.519 -0.254 0.000 1.200 265 W CA 0.635 57.735 57.345 -0.410 0.000 1.349 265 W CB -0.155 29.093 29.460 -0.354 0.000 1.102 265 W HN -0.088 nan 8.180 nan 0.000 0.558 266 S N 1.392 117.068 115.700 -0.041 0.000 2.400 266 S HA -0.175 4.295 4.470 -0.001 0.000 0.232 266 S C 0.915 175.403 174.600 -0.188 0.000 1.025 266 S CA 0.997 59.142 58.200 -0.092 0.000 0.993 266 S CB -0.323 62.892 63.200 0.025 0.000 0.808 266 S HN 0.151 nan 8.310 nan 0.000 0.478 267 M N 0.846 120.341 119.600 -0.175 0.000 2.227 267 M HA 0.145 4.624 4.480 -0.001 0.000 0.316 267 M C 0.552 176.681 176.300 -0.284 0.000 1.144 267 M CA 0.405 55.601 55.300 -0.173 0.000 1.121 267 M CB 0.032 32.570 32.600 -0.105 0.000 1.440 267 M HN 0.171 nan 8.290 nan 0.000 0.473 268 E N -1.268 118.797 120.200 -0.226 0.000 3.370 268 E HA -0.300 4.049 4.350 -0.001 0.000 0.291 268 E C -0.101 176.283 176.600 -0.360 0.000 0.916 268 E CA 0.491 56.736 56.400 -0.258 0.000 0.981 268 E CB -1.038 28.495 29.700 -0.280 0.000 1.498 268 E HN 0.499 nan 8.360 nan 0.000 0.452 269 R N -0.208 120.068 120.500 -0.374 0.000 3.412 269 R HA 0.687 5.026 4.340 -0.001 0.000 0.216 269 R C 0.406 176.576 176.300 -0.216 0.000 1.677 269 R CA -0.329 55.544 56.100 -0.377 0.000 0.931 269 R CB 0.402 30.384 30.300 -0.530 0.000 2.019 269 R HN 0.109 nan 8.270 nan 0.000 0.537 277 D N 0.288 120.665 120.400 -0.038 0.000 2.390 277 D HA -0.055 4.584 4.640 -0.001 0.000 0.235 277 D C 1.260 177.533 176.300 -0.045 0.000 1.040 277 D CA 1.265 55.241 54.000 -0.040 0.000 0.923 277 D CB -0.036 40.744 40.800 -0.033 0.000 0.886 277 D HN 0.296 nan 8.370 nan 0.000 0.532 278 S N -1.066 114.604 115.700 -0.049 0.000 2.368 278 S HA -0.007 4.462 4.470 -0.001 0.000 0.225 278 S C 2.053 176.607 174.600 -0.076 0.000 1.030 278 S CA 1.114 59.278 58.200 -0.061 0.000 0.999 278 S CB -0.529 62.634 63.200 -0.061 0.000 0.844 278 S HN 0.418 nan 8.310 nan 0.000 0.459 279 G N 0.348 109.103 108.800 -0.075 0.000 2.176 279 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.232 279 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.232 279 G C -0.160 174.675 174.900 -0.108 0.000 0.986 279 G CA 0.160 45.211 45.100 -0.081 0.000 0.643 279 G HN 0.430 nan 8.290 nan 0.000 0.522 280 L N 0.627 121.783 121.223 -0.112 0.000 2.352 280 L HA 0.648 4.987 4.340 -0.001 0.000 0.269 280 L C 1.028 177.843 176.870 -0.090 0.000 1.034 280 L CA -1.117 53.646 54.840 -0.128 0.000 0.806 280 L CB 1.225 43.202 42.059 -0.138 0.000 1.244 280 L HN 0.077 nan 8.230 nan 0.000 0.447 281 L N 2.055 123.217 121.223 -0.102 0.000 2.331 281 L HA 0.198 4.537 4.340 -0.001 0.000 0.278 281 L C 0.665 177.557 176.870 0.036 0.000 1.106 281 L CA -0.367 54.444 54.840 -0.049 0.000 0.824 281 L CB 0.740 42.744 42.059 -0.092 0.000 1.142 281 L HN 0.610 nan 8.230 nan 0.000 0.443 282 D N 3.113 123.538 120.400 0.042 0.000 2.400 282 D HA 0.037 4.676 4.640 -0.001 0.000 0.238 282 D C 0.698 177.071 176.300 0.123 0.000 1.157 282 D CA 0.670 54.709 54.000 0.064 0.000 0.889 282 D CB 1.206 42.023 40.800 0.028 0.000 1.199 282 D HN 0.776 nan 8.370 nan 0.000 0.436 283 G N 2.531 111.405 108.800 0.122 0.000 2.367 283 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.295 283 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.295 283 G C -0.517 174.548 174.900 0.274 0.000 1.019 283 G CA 0.237 45.417 45.100 0.134 0.000 1.224 283 G HN 0.416 nan 8.290 nan 0.000 0.510 284 F N 0.955 121.002 119.950 0.161 0.000 2.561 284 F HA 0.674 5.200 4.527 -0.001 0.000 0.313 284 F C 0.155 176.099 175.800 0.240 0.000 1.126 284 F CA -1.426 56.679 58.000 0.175 0.000 0.918 284 F CB 1.716 40.794 39.000 0.130 0.000 1.199 284 F HN 0.193 nan 8.300 nan 0.000 0.444 285 M N 6.685 126.071 119.600 -0.357 0.000 2.193 285 M HA 0.219 4.698 4.480 -0.001 0.000 0.342 285 M C -0.036 176.077 176.300 -0.311 0.000 1.413 285 M CA -0.242 54.807 55.300 -0.419 0.000 1.191 285 M CB 0.305 32.373 32.600 -0.887 0.000 1.633 285 M HN 0.809 nan 8.290 nan 0.000 0.458 286 T N 1.097 115.646 114.554 -0.008 0.000 2.802 286 T HA 0.111 4.460 4.350 -0.001 0.000 0.305 286 T C 1.049 175.685 174.700 -0.106 0.000 1.053 286 T CA -0.470 61.667 62.100 0.062 0.000 1.058 286 T CB 0.791 69.730 68.868 0.119 0.000 0.988 286 T HN 0.693 nan 8.240 nan 0.000 0.539 287 T N 1.254 115.751 114.554 -0.095 0.000 2.821 287 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 287 T C 1.729 176.324 174.700 -0.175 0.000 1.046 287 T CA 1.583 63.587 62.100 -0.161 0.000 1.139 287 T CB -0.650 68.112 68.868 -0.176 0.000 0.871 287 T HN 0.938 nan 8.240 nan 0.000 0.454 288 D N 1.701 122.025 120.400 -0.126 0.000 2.265 288 D HA -0.035 4.604 4.640 -0.001 0.000 0.208 288 D C 1.828 178.113 176.300 -0.025 0.000 0.977 288 D CA 1.197 55.161 54.000 -0.061 0.000 0.871 288 D CB -0.360 40.458 40.800 0.030 0.000 0.925 288 D HN 0.452 nan 8.370 nan 0.000 0.485 289 A N 0.359 123.125 122.820 -0.090 0.000 1.956 289 A HA 0.505 4.825 4.320 -0.001 0.000 0.212 289 A C 2.334 179.798 177.584 -0.200 0.000 1.188 289 A CA 0.960 52.910 52.037 -0.145 0.000 0.675 289 A CB -0.467 18.348 19.000 -0.308 0.000 0.845 289 A HN 0.309 nan 8.150 nan 0.000 0.455 290 A N -0.251 122.417 122.820 -0.253 0.000 2.066 290 A HA 0.133 4.452 4.320 -0.001 0.000 0.218 290 A C 2.014 179.588 177.584 -0.016 0.000 1.157 290 A CA 1.025 52.938 52.037 -0.206 0.000 0.670 290 A CB -0.454 18.386 19.000 -0.267 0.000 0.804 290 A HN 0.447 nan 8.150 nan 0.000 0.453 291 L N -1.905 119.306 121.223 -0.020 0.000 2.095 291 L HA -0.093 4.246 4.340 -0.001 0.000 0.204 291 L C 2.653 179.618 176.870 0.159 0.000 1.080 291 L CA 1.352 56.217 54.840 0.042 0.000 0.759 291 L CB -0.365 41.674 42.059 -0.034 0.000 0.914 291 L HN 0.448 nan 8.230 nan 0.000 0.439 292 M N -0.641 119.065 119.600 0.176 0.000 2.117 292 M HA -0.271 4.208 4.480 -0.001 0.000 0.262 292 M C 2.197 178.675 176.300 0.297 0.000 1.065 292 M CA 1.845 57.307 55.300 0.271 0.000 1.114 292 M CB -0.630 32.138 32.600 0.280 0.000 1.361 292 M HN 0.201 nan 8.290 nan 0.000 0.408 293 Y N 0.109 120.491 120.300 0.137 0.000 2.274 293 Y HA -0.218 4.332 4.550 -0.001 0.000 0.290 293 Y C 1.448 177.507 175.900 0.265 0.000 1.145 293 Y CA 1.960 60.164 58.100 0.174 0.000 1.203 293 Y CB -0.155 38.366 38.460 0.102 0.000 0.984 293 Y HN 0.272 nan 8.280 nan 0.000 0.533 294 D N -0.416 120.216 120.400 0.388 0.000 2.289 294 D HA 0.031 4.670 4.640 -0.001 0.000 0.207 294 D C 2.047 178.535 176.300 0.313 0.000 0.966 294 D CA 0.958 55.181 54.000 0.373 0.000 0.868 294 D CB -0.068 40.921 40.800 0.315 0.000 0.943 294 D HN 0.468 nan 8.370 nan 0.000 0.514 295 A N 0.103 123.110 122.820 0.311 0.000 1.930 295 A HA -0.044 4.275 4.320 -0.001 0.000 0.215 295 A C 2.334 180.181 177.584 0.438 0.000 1.176 295 A CA 0.628 52.893 52.037 0.379 0.000 0.632 295 A CB -0.430 18.858 19.000 0.479 0.000 0.819 295 A HN 0.114 nan 8.150 nan 0.000 0.445 296 V N -0.431 119.647 119.914 0.275 0.000 2.427 296 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 296 V C 2.335 178.411 176.094 -0.030 0.000 1.051 296 V CA 2.384 64.717 62.300 0.055 0.000 1.048 296 V CB -0.973 30.717 31.823 -0.222 0.000 0.666 296 V HN 0.707 nan 8.190 nan 0.000 0.456 297 H N -1.371 117.597 119.070 -0.169 0.000 2.395 297 H HA -0.046 4.510 4.556 -0.001 0.000 0.299 297 H C 2.178 177.131 175.328 -0.625 0.000 1.070 297 H CA 1.626 57.408 56.048 -0.444 0.000 1.356 297 H CB -0.025 29.453 29.762 -0.472 0.000 1.401 297 H HN 0.179 nan 8.280 nan 0.000 0.524 298 V N -0.424 119.351 119.914 -0.233 0.000 2.323 298 V HA -0.197 3.922 4.120 -0.001 0.000 0.244 298 V C 2.221 178.293 176.094 -0.037 0.000 1.041 298 V CA 1.302 63.525 62.300 -0.128 0.000 1.025 298 V CB -0.272 31.651 31.823 0.167 0.000 0.656 298 V HN 0.253 nan 8.190 nan 0.000 0.451 299 V N -0.321 119.597 119.914 0.008 0.000 2.332 299 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 299 V C 2.560 178.754 176.094 0.167 0.000 1.055 299 V CA 2.445 64.748 62.300 0.005 0.000 1.038 299 V CB -0.638 31.141 31.823 -0.073 0.000 0.651 299 V HN 0.557 nan 8.190 nan 0.000 0.450 300 S N -0.768 115.016 115.700 0.140 0.000 2.419 300 S HA -0.132 4.337 4.470 -0.001 0.000 0.233 300 S C 1.910 176.537 174.600 0.045 0.000 1.016 300 S CA 1.170 59.456 58.200 0.143 0.000 0.974 300 S CB -0.039 63.145 63.200 -0.027 0.000 0.786 300 S HN 0.379 nan 8.310 nan 0.000 0.492 301 V N 1.350 121.227 119.914 -0.062 0.000 2.667 301 V HA -0.085 4.034 4.120 -0.001 0.000 0.252 301 V C 2.325 178.476 176.094 0.094 0.000 1.065 301 V CA 1.508 63.788 62.300 -0.034 0.000 1.083 301 V CB -0.613 31.154 31.823 -0.093 0.000 0.692 301 V HN 0.530 nan 8.190 nan 0.000 0.468 302 A N -1.080 121.827 122.820 0.144 0.000 2.021 302 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 302 A C 2.248 180.092 177.584 0.434 0.000 1.163 302 A CA 1.223 53.398 52.037 0.229 0.000 0.676 302 A CB -0.216 18.851 19.000 0.112 0.000 0.818 302 A HN 0.320 nan 8.150 nan 0.000 0.453 303 V N 0.040 120.229 119.914 0.458 0.000 2.548 303 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 303 V C 2.603 178.835 176.094 0.230 0.000 1.055 303 V CA 2.089 64.625 62.300 0.393 0.000 1.065 303 V CB -0.519 31.504 31.823 0.333 0.000 0.681 303 V HN 0.813 nan 8.190 nan 0.000 0.462 304 Q N -0.289 119.615 119.800 0.174 0.000 2.364 304 Q HA -0.203 4.137 4.340 -0.001 0.000 0.207 304 Q C 1.915 178.000 176.000 0.140 0.000 0.970 304 Q CA 1.398 57.273 55.803 0.120 0.000 0.888 304 Q CB 0.019 28.806 28.738 0.082 0.000 0.951 304 Q HN 0.683 nan 8.270 nan 0.000 0.469 305 Q N -1.175 118.738 119.800 0.188 0.000 2.319 305 Q HA 0.079 4.418 4.340 -0.001 0.000 0.202 305 Q C -0.702 175.464 176.000 0.277 0.000 0.896 305 Q CA -0.178 55.734 55.803 0.181 0.000 0.942 305 Q CB 0.724 29.548 28.738 0.143 0.000 1.083 305 Q HN 0.181 nan 8.270 nan 0.000 0.510 306 F N 0.517 120.515 119.950 0.080 0.000 2.593 306 F HA 0.372 4.898 4.527 -0.001 0.000 0.336 306 F C -2.490 173.308 175.800 -0.003 0.000 1.491 306 F CA -3.023 55.007 58.000 0.050 0.000 1.114 306 F CB 1.202 40.248 39.000 0.076 0.000 1.468 306 F HN -0.102 nan 8.300 nan 0.000 0.579 307 P HA -0.148 nan 4.420 nan 0.000 0.217 307 P C 1.358 178.511 177.300 -0.246 0.000 1.150 307 P CA 1.303 64.363 63.100 -0.066 0.000 0.832 307 P CB 0.338 32.033 31.700 -0.007 0.000 0.787 308 Q N -1.142 118.510 119.800 -0.246 0.000 2.217 308 Q HA -0.135 4.204 4.340 -0.001 0.000 0.209 308 Q C 1.287 176.927 176.000 -0.600 0.000 0.988 308 Q CA 0.909 56.537 55.803 -0.292 0.000 0.878 308 Q CB -0.692 27.992 28.738 -0.090 0.000 0.909 308 Q HN 0.322 nan 8.270 nan 0.000 0.424 309 M N 1.191 120.144 119.600 -1.079 0.000 2.245 309 M HA 0.072 4.552 4.480 -0.001 0.000 0.344 309 M C -0.491 175.281 176.300 -0.879 0.000 1.170 309 M CA 0.643 55.055 55.300 -1.479 0.000 1.135 309 M CB 0.531 32.237 32.600 -1.489 0.000 1.574 309 M HN 0.212 nan 8.290 nan 0.000 0.452 310 T N 1.605 115.584 114.554 -0.957 0.000 2.864 310 T HA 0.602 4.951 4.350 -0.001 0.000 0.299 310 T C -0.439 174.236 174.700 -0.043 0.000 1.166 310 T CA -1.078 60.836 62.100 -0.311 0.000 1.007 310 T CB 1.122 69.840 68.868 -0.250 0.000 1.219 310 T HN 0.489 nan 8.240 nan 0.000 0.506 311 V N 1.289 121.231 119.914 0.046 0.000 3.319 311 V HA 0.642 4.762 4.120 -0.001 0.000 0.303 311 V C 0.441 176.582 176.094 0.078 0.000 1.094 311 V CA -0.465 61.837 62.300 0.003 0.000 1.106 311 V CB 1.263 33.038 31.823 -0.079 0.000 1.099 311 V HN 1.113 nan 8.190 nan 0.000 0.476 312 S N 0.192 115.848 115.700 -0.073 0.000 2.543 312 S HA 0.273 4.742 4.470 -0.001 0.000 0.271 312 S C -0.456 174.095 174.600 -0.081 0.000 1.148 312 S CA -0.482 57.735 58.200 0.028 0.000 0.914 312 S CB 1.745 65.114 63.200 0.282 0.000 1.096 312 S HN 0.890 nan 8.310 nan 0.000 0.471 313 S N 3.944 119.631 115.700 -0.022 0.000 2.494 313 S HA 0.404 4.873 4.470 -0.001 0.000 0.312 313 S C -0.273 174.313 174.600 -0.023 0.000 1.121 313 S CA -0.575 57.604 58.200 -0.035 0.000 1.068 313 S CB -1.127 62.065 63.200 -0.014 0.000 1.141 313 S HN 0.504 nan 8.310 nan 0.000 0.527 314 L N 4.168 125.360 121.223 -0.051 0.000 2.334 314 L HA 0.603 4.942 4.340 -0.001 0.000 0.275 314 L C 0.159 177.015 176.870 -0.024 0.000 1.036 314 L CA -1.028 53.794 54.840 -0.031 0.000 0.807 314 L CB 1.098 43.124 42.059 -0.054 0.000 1.231 314 L HN 0.419 nan 8.230 nan 0.000 0.438 315 Q N 0.317 120.117 119.800 -0.000 0.000 2.306 315 Q HA 0.264 4.604 4.340 -0.001 0.000 0.265 315 Q C 0.141 176.160 176.000 0.033 0.000 1.022 315 Q CA -0.557 55.252 55.803 0.011 0.000 0.853 315 Q CB 2.344 31.094 28.738 0.020 0.000 1.327 315 Q HN 0.771 nan 8.270 nan 0.000 0.449 316 c N 1.304 119.923 118.600 0.032 0.000 2.481 316 c HA -0.018 4.551 4.570 -0.001 0.000 0.275 316 c C 1.938 176.070 174.090 0.070 0.000 1.419 316 c CA 0.301 56.664 56.329 0.056 0.000 1.773 316 c CB -0.462 42.069 42.510 0.035 0.000 1.862 316 c HN 0.721 nan 8.230 nan 0.000 0.530 317 N N 0.796 119.526 118.700 0.051 0.000 2.245 317 N HA 0.049 4.788 4.740 -0.001 0.000 0.185 317 N C 0.774 176.319 175.510 0.059 0.000 1.036 317 N CA 0.595 53.668 53.050 0.038 0.000 0.857 317 N CB -0.166 38.335 38.487 0.023 0.000 1.015 317 N HN 0.517 nan 8.380 nan 0.000 0.436 318 R N 0.216 120.755 120.500 0.065 0.000 2.756 318 R HA 0.026 4.365 4.340 -0.001 0.000 0.264 318 R C -0.415 175.981 176.300 0.160 0.000 1.026 318 R CA 0.265 56.415 56.100 0.083 0.000 1.121 318 R CB 0.107 30.440 30.300 0.055 0.000 0.999 318 R HN 0.263 nan 8.270 nan 0.000 0.449 319 H N 1.076 120.150 119.070 0.007 0.000 2.379 319 H HA 0.259 4.815 4.556 -0.001 0.000 0.229 319 H C -1.208 174.127 175.328 0.012 0.000 1.423 319 H CA -0.511 55.541 56.048 0.006 0.000 1.375 319 H CB 0.118 29.883 29.762 0.004 0.000 1.592 319 H HN 0.330 nan 8.280 nan 0.000 0.507 320 K N 3.007 123.375 120.400 -0.054 0.000 2.484 320 K HA 0.308 4.627 4.320 -0.001 0.000 0.226 320 K C -2.589 173.976 176.600 -0.059 0.000 1.031 320 K CA -1.838 54.424 56.287 -0.042 0.000 1.026 320 K CB 1.238 33.746 32.500 0.014 0.000 1.412 320 K HN 0.302 nan 8.250 nan 0.000 0.492 321 P HA -0.178 nan 4.420 nan 0.000 0.264 321 P C -0.469 176.879 177.300 0.080 0.000 1.173 321 P CA -0.112 62.943 63.100 -0.074 0.000 0.761 321 P CB 0.389 32.034 31.700 -0.092 0.000 0.794 322 W N 3.898 125.145 121.300 -0.088 0.000 2.187 322 W HA 0.027 4.686 4.660 -0.001 0.000 0.348 322 W C 1.151 177.692 176.519 0.038 0.000 1.282 322 W CA -0.520 56.831 57.345 0.011 0.000 1.271 322 W CB 0.207 29.697 29.460 0.049 0.000 1.170 322 W HN 0.421 nan 8.180 nan 0.000 0.583 323 R N 2.567 122.963 120.500 -0.172 0.000 2.161 323 R HA 0.018 4.358 4.340 -0.001 0.000 0.213 323 R C 1.308 177.170 176.300 -0.730 0.000 1.055 323 R CA 1.122 56.958 56.100 -0.441 0.000 0.996 323 R CB -0.248 29.732 30.300 -0.534 0.000 0.901 323 R HN 0.421 nan 8.270 nan 0.000 0.456 324 F N -0.457 118.918 119.950 -0.959 0.000 2.639 324 F HA 0.381 4.908 4.527 -0.001 0.000 0.302 324 F C 1.952 177.404 175.800 -0.580 0.000 1.097 324 F CA -0.475 57.109 58.000 -0.692 0.000 1.294 324 F CB 0.365 38.879 39.000 -0.809 0.000 1.027 324 F HN 0.024 nan 8.300 nan 0.000 0.550 325 G N 0.531 109.168 108.800 -0.272 0.000 2.552 325 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.216 325 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.216 325 G C 1.744 176.973 174.900 0.548 0.000 1.240 325 G CA 1.599 46.905 45.100 0.345 0.000 0.796 325 G HN 0.223 nan 8.290 nan 0.000 0.568 326 T N -0.180 114.640 114.554 0.444 0.000 2.822 326 T HA -0.106 4.243 4.350 -0.001 0.000 0.270 326 T C 2.325 177.056 174.700 0.053 0.000 1.064 326 T CA 1.456 63.704 62.100 0.247 0.000 1.131 326 T CB -0.058 68.896 68.868 0.144 0.000 0.858 326 T HN 0.268 nan 8.240 nan 0.000 0.483 327 R N -1.044 119.499 120.500 0.072 0.000 2.140 327 R HA 0.116 4.455 4.340 -0.001 0.000 0.213 327 R C 2.032 178.316 176.300 -0.028 0.000 1.059 327 R CA 0.393 56.456 56.100 -0.062 0.000 1.000 327 R CB -0.145 30.074 30.300 -0.135 0.000 0.910 327 R HN 0.307 nan 8.270 nan 0.000 0.455 328 F N 1.010 120.967 119.950 0.011 0.000 2.098 328 F HA -0.089 4.437 4.527 -0.001 0.000 0.294 328 F C 2.052 177.888 175.800 0.061 0.000 1.107 328 F CA 1.303 59.373 58.000 0.117 0.000 1.234 328 F CB -0.484 38.719 39.000 0.338 0.000 1.002 328 F HN -0.074 nan 8.300 nan 0.000 0.472 329 M N -0.172 119.465 119.600 0.061 0.000 2.195 329 M HA -0.203 4.277 4.480 -0.001 0.000 0.260 329 M C 2.390 178.535 176.300 -0.258 0.000 1.066 329 M CA 1.976 57.175 55.300 -0.170 0.000 1.089 329 M CB -0.731 31.741 32.600 -0.213 0.000 1.377 329 M HN 0.211 nan 8.290 nan 0.000 0.411 330 S N -0.699 114.887 115.700 -0.190 0.000 2.377 330 S HA -0.010 4.459 4.470 -0.001 0.000 0.223 330 S C 1.873 176.387 174.600 -0.144 0.000 1.030 330 S CA 0.769 58.861 58.200 -0.179 0.000 0.970 330 S CB -0.356 62.752 63.200 -0.153 0.000 0.830 330 S HN 0.602 nan 8.310 nan 0.000 0.473 331 L N 0.840 121.988 121.223 -0.125 0.000 2.127 331 L HA -0.071 4.269 4.340 -0.001 0.000 0.211 331 L C 2.268 179.087 176.870 -0.086 0.000 1.089 331 L CA 1.110 55.906 54.840 -0.074 0.000 0.757 331 L CB -0.414 41.648 42.059 0.004 0.000 0.899 331 L HN 0.404 nan 8.230 nan 0.000 0.434 332 I N -0.455 119.988 120.570 -0.213 0.000 2.193 332 I HA -0.274 3.896 4.170 -0.001 0.000 0.240 332 I C 2.362 178.366 176.117 -0.188 0.000 1.084 332 I CA 1.252 62.397 61.300 -0.258 0.000 1.365 332 I CB -0.211 37.507 38.000 -0.470 0.000 1.064 332 I HN 0.133 nan 8.210 nan 0.000 0.410 333 K N 0.551 120.809 120.400 -0.236 0.000 2.360 333 K HA -0.138 4.181 4.320 -0.001 0.000 0.201 333 K C 1.117 177.776 176.600 0.098 0.000 1.046 333 K CA 0.876 57.075 56.287 -0.147 0.000 0.945 333 K CB -0.059 32.340 32.500 -0.167 0.000 0.750 333 K HN 0.320 nan 8.250 nan 0.000 0.464 334 E N 0.162 120.406 120.200 0.074 0.000 2.476 334 E HA 0.118 4.467 4.350 -0.001 0.000 0.196 334 E C 0.129 176.859 176.600 0.216 0.000 1.029 334 E CA -0.068 56.408 56.400 0.127 0.000 0.896 334 E CB 0.428 30.154 29.700 0.044 0.000 1.012 334 E HN 0.189 nan 8.360 nan 0.000 0.475 335 A N 1.108 124.086 122.820 0.262 0.000 2.386 335 A HA 0.235 4.554 4.320 -0.001 0.000 0.248 335 A C -0.200 177.645 177.584 0.435 0.000 1.082 335 A CA 0.073 52.290 52.037 0.300 0.000 0.789 335 A CB 0.289 19.450 19.000 0.268 0.000 1.025 335 A HN 0.212 nan 8.150 nan 0.000 0.490 336 H N -0.086 119.104 119.070 0.201 0.000 2.667 336 H HA 0.398 4.954 4.556 -0.001 0.000 0.353 336 H C -1.593 173.941 175.328 0.345 0.000 1.072 336 H CA -0.303 55.866 56.048 0.200 0.000 1.214 336 H CB 1.573 31.416 29.762 0.136 0.000 1.600 336 H HN 0.852 nan 8.280 nan 0.000 0.527 337 W N 3.857 125.199 121.300 0.070 0.000 3.256 337 W HA 0.162 4.822 4.660 -0.001 0.000 0.324 337 W C -1.333 175.194 176.519 0.012 0.000 1.196 337 W CA -0.590 56.795 57.345 0.066 0.000 1.206 337 W CB 2.274 31.785 29.460 0.086 0.000 1.385 337 W HN 0.509 nan 8.180 nan 0.000 0.522 338 E N 3.084 122.792 120.200 -0.820 0.000 2.042 338 E HA 0.303 4.653 4.350 -0.001 0.000 0.260 338 E C 0.444 176.406 176.600 -1.063 0.000 0.975 338 E CA -0.040 55.917 56.400 -0.738 0.000 0.799 338 E CB 1.173 30.562 29.700 -0.517 0.000 1.131 338 E HN 0.600 nan 8.360 nan 0.000 0.423 339 G N 1.331 109.743 108.800 -0.646 0.000 2.606 339 G HA2 0.255 4.215 3.960 -0.001 0.000 0.262 339 G HA3 0.255 4.215 3.960 -0.001 0.000 0.262 339 G C 1.085 175.883 174.900 -0.171 0.000 1.394 339 G CA -0.535 44.377 45.100 -0.313 0.000 1.044 339 G HN 0.453 nan 8.290 nan 0.000 0.553 340 L N -0.144 121.044 121.223 -0.059 0.000 2.191 340 L HA -0.016 4.324 4.340 -0.001 0.000 0.212 340 L C 2.594 179.392 176.870 -0.120 0.000 1.103 340 L CA 1.714 56.483 54.840 -0.117 0.000 0.769 340 L CB -0.433 41.531 42.059 -0.158 0.000 0.908 340 L HN 0.643 nan 8.230 nan 0.000 0.438 341 T N -2.958 111.543 114.554 -0.089 0.000 3.223 341 T HA 0.519 4.869 4.350 -0.001 0.000 0.259 341 T C 0.821 175.472 174.700 -0.081 0.000 1.015 341 T CA 0.089 62.132 62.100 -0.094 0.000 0.908 341 T CB 0.313 69.120 68.868 -0.102 0.000 1.054 341 T HN 0.487 nan 8.240 nan 0.000 0.567 342 G N 2.008 110.749 108.800 -0.098 0.000 2.527 342 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.227 342 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.227 342 G C -0.610 174.227 174.900 -0.105 0.000 1.291 342 G CA -1.005 44.040 45.100 -0.091 0.000 0.904 342 G HN 0.635 nan 8.290 nan 0.000 0.577 343 R N 0.173 120.624 120.500 -0.082 0.000 2.446 343 R HA 0.269 4.608 4.340 -0.001 0.000 0.314 343 R C 0.317 176.546 176.300 -0.117 0.000 1.003 343 R CA 0.393 56.428 56.100 -0.108 0.000 1.018 343 R CB -0.164 30.078 30.300 -0.098 0.000 0.945 343 R HN 0.397 nan 8.270 nan 0.000 0.419 344 I N 2.102 122.586 120.570 -0.143 0.000 2.336 344 I HA 0.257 4.426 4.170 -0.001 0.000 0.292 344 I C 0.328 176.246 176.117 -0.332 0.000 0.991 344 I CA -0.325 60.855 61.300 -0.199 0.000 1.227 344 I CB 1.926 39.883 38.000 -0.072 0.000 1.366 344 I HN 0.470 nan 8.210 nan 0.000 0.466 345 T N 6.075 120.374 114.554 -0.425 0.000 3.193 345 T HA 0.527 4.876 4.350 -0.001 0.000 0.332 345 T C -1.030 173.462 174.700 -0.347 0.000 1.208 345 T CA -0.374 61.514 62.100 -0.353 0.000 1.080 345 T CB 0.698 69.371 68.868 -0.326 0.000 1.180 345 T HN 0.219 nan 8.240 nan 0.000 0.469 346 F N 2.901 122.865 119.950 0.024 0.000 2.408 346 F HA 0.539 5.066 4.527 -0.001 0.000 0.325 346 F C 1.063 176.879 175.800 0.026 0.000 1.082 346 F CA -0.970 57.050 58.000 0.032 0.000 1.032 346 F CB 0.790 39.803 39.000 0.022 0.000 1.259 346 F HN 0.414 nan 8.300 nan 0.000 0.503 347 N N 1.769 120.605 118.700 0.226 0.000 2.415 347 N HA 0.056 4.795 4.740 -0.001 0.000 0.246 347 N C 0.802 176.371 175.510 0.098 0.000 1.078 347 N CA 0.136 53.260 53.050 0.124 0.000 0.942 347 N CB 0.757 39.306 38.487 0.103 0.000 1.140 347 N HN 0.580 nan 8.380 nan 0.000 0.501 348 K N 1.553 121.993 120.400 0.066 0.000 2.127 348 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 348 K C 1.047 177.639 176.600 -0.013 0.000 1.047 348 K CA 1.796 58.094 56.287 0.018 0.000 0.927 348 K CB 0.245 32.750 32.500 0.007 0.000 0.716 348 K HN 0.538 nan 8.250 nan 0.000 0.450 349 T N 0.417 114.973 114.554 0.002 0.000 2.737 349 T HA -0.070 4.279 4.350 -0.001 0.000 0.265 349 T C 1.505 176.199 174.700 -0.011 0.000 1.038 349 T CA 1.363 63.458 62.100 -0.009 0.000 1.144 349 T CB -0.140 68.732 68.868 0.007 0.000 0.866 349 T HN 0.209 nan 8.240 nan 0.000 0.434 350 N N -0.455 118.262 118.700 0.028 0.000 2.368 350 N HA 0.162 4.901 4.740 -0.001 0.000 0.178 350 N C 1.501 177.067 175.510 0.093 0.000 1.076 350 N CA 0.890 53.976 53.050 0.061 0.000 0.889 350 N CB 0.367 38.911 38.487 0.095 0.000 1.040 350 N HN 0.507 nan 8.380 nan 0.000 0.463 351 G N 0.315 109.161 108.800 0.076 0.000 2.184 351 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.264 351 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.264 351 G C 0.016 175.077 174.900 0.268 0.000 0.975 351 G CA 0.544 45.703 45.100 0.099 0.000 0.642 351 G HN 0.249 nan 8.290 nan 0.000 0.536 352 L N -0.796 120.580 121.223 0.255 0.000 2.400 352 L HA 0.591 4.930 4.340 -0.001 0.000 0.264 352 L C 1.170 178.197 176.870 0.262 0.000 1.061 352 L CA -1.083 53.908 54.840 0.252 0.000 0.799 352 L CB 1.062 43.221 42.059 0.167 0.000 1.240 352 L HN 0.098 nan 8.230 nan 0.000 0.461 353 R N 0.215 120.838 120.500 0.205 0.000 2.391 353 R HA 0.153 4.493 4.340 -0.001 0.000 0.310 353 R C 0.435 176.875 176.300 0.233 0.000 1.174 353 R CA 0.029 56.209 56.100 0.132 0.000 1.118 353 R CB 0.401 30.738 30.300 0.061 0.000 1.134 353 R HN 0.851 nan 8.270 nan 0.000 0.524 354 T N -1.309 113.328 114.554 0.138 0.000 3.014 354 T HA 0.063 4.412 4.350 -0.001 0.000 0.250 354 T C 0.252 174.868 174.700 -0.139 0.000 1.060 354 T CA -0.097 62.049 62.100 0.077 0.000 1.040 354 T CB 0.306 69.203 68.868 0.048 0.000 0.971 354 T HN 0.341 nan 8.240 nan 0.000 0.497 355 D N 0.927 121.253 120.400 -0.124 0.000 2.408 355 D HA 0.561 5.200 4.640 -0.001 0.000 0.243 355 D C -0.810 175.397 176.300 -0.155 0.000 1.075 355 D CA -0.925 52.908 54.000 -0.278 0.000 0.832 355 D CB 0.870 41.566 40.800 -0.172 0.000 1.162 355 D HN 0.347 nan 8.370 nan 0.000 0.515 356 F N 0.186 120.122 119.950 -0.023 0.000 2.789 356 F HA 0.595 5.121 4.527 -0.001 0.000 0.319 356 F C -1.213 174.593 175.800 0.010 0.000 1.168 356 F CA -1.148 56.837 58.000 -0.025 0.000 0.934 356 F CB 0.819 39.816 39.000 -0.006 0.000 1.375 356 F HN -0.063 nan 8.300 nan 0.000 0.480 357 D N 1.321 121.929 120.400 0.347 0.000 2.342 357 D HA 0.693 5.332 4.640 -0.001 0.000 0.243 357 D C -0.936 175.569 176.300 0.342 0.000 1.019 357 D CA -0.118 54.030 54.000 0.247 0.000 0.864 357 D CB 2.493 43.352 40.800 0.098 0.000 1.315 357 D HN 0.516 nan 8.370 nan 0.000 0.468 358 L N 1.113 122.552 121.223 0.361 0.000 2.381 358 L HA 0.358 4.698 4.340 -0.001 0.000 0.268 358 L C -0.579 176.473 176.870 0.303 0.000 0.997 358 L CA -0.986 54.060 54.840 0.344 0.000 0.818 358 L CB 2.265 44.564 42.059 0.399 0.000 1.310 358 L HN 0.103 nan 8.230 nan 0.000 0.416 359 D N 1.762 122.314 120.400 0.253 0.000 2.198 359 D HA 0.235 4.875 4.640 -0.001 0.000 0.245 359 D C -0.565 175.898 176.300 0.270 0.000 1.079 359 D CA -0.047 54.081 54.000 0.213 0.000 0.854 359 D CB 2.812 43.692 40.800 0.133 0.000 1.148 359 D HN 0.094 nan 8.370 nan 0.000 0.456 360 V N 4.578 124.617 119.914 0.207 0.000 2.383 360 V HA 0.454 4.574 4.120 -0.001 0.000 0.275 360 V C -0.194 175.917 176.094 0.028 0.000 1.036 360 V CA -0.440 61.879 62.300 0.031 0.000 0.889 360 V CB 0.334 32.130 31.823 -0.045 0.000 0.985 360 V HN 0.430 nan 8.190 nan 0.000 0.459 361 I N 4.266 124.847 120.570 0.018 0.000 2.474 361 I HA 0.844 5.013 4.170 -0.001 0.000 0.294 361 I C -0.335 175.822 176.117 0.067 0.000 1.005 361 I CA -0.253 61.109 61.300 0.103 0.000 1.113 361 I CB 2.085 40.223 38.000 0.230 0.000 1.289 361 I HN 0.548 nan 8.210 nan 0.000 0.436 362 S N 4.329 120.076 115.700 0.077 0.000 2.595 362 S HA 0.586 5.056 4.470 -0.001 0.000 0.281 362 S C -1.059 173.556 174.600 0.024 0.000 1.117 362 S CA -0.655 57.594 58.200 0.081 0.000 0.873 362 S CB 1.882 65.162 63.200 0.132 0.000 1.108 362 S HN 0.693 nan 8.310 nan 0.000 0.477 363 L N 4.475 125.705 121.223 0.012 0.000 2.385 363 L HA 0.469 4.808 4.340 -0.001 0.000 0.285 363 L C -0.127 176.725 176.870 -0.029 0.000 1.125 363 L CA 0.176 54.998 54.840 -0.030 0.000 0.890 363 L CB -0.478 41.574 42.059 -0.013 0.000 1.251 363 L HN 0.444 nan 8.230 nan 0.000 0.445 364 K N 2.622 123.005 120.400 -0.029 0.000 2.155 364 K HA 0.113 4.433 4.320 -0.001 0.000 0.237 364 K C 0.826 177.391 176.600 -0.058 0.000 1.040 364 K CA -0.291 55.982 56.287 -0.023 0.000 0.912 364 K CB 0.507 33.007 32.500 0.000 0.000 1.137 364 K HN 0.605 nan 8.250 nan 0.000 0.498 365 E N 0.756 120.927 120.200 -0.049 0.000 2.274 365 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 365 E C -0.300 176.215 176.600 -0.142 0.000 0.996 365 E CA 0.961 57.307 56.400 -0.091 0.000 0.840 365 E CB 0.313 30.009 29.700 -0.006 0.000 0.772 365 E HN 0.387 nan 8.360 nan 0.000 0.491 366 E N 0.100 120.256 120.200 -0.073 0.000 2.349 366 E HA 0.290 4.639 4.350 -0.001 0.000 0.201 366 E C 0.146 176.703 176.600 -0.073 0.000 1.087 366 E CA 0.328 56.692 56.400 -0.060 0.000 1.128 366 E CB 0.806 30.503 29.700 -0.005 0.000 1.188 366 E HN 0.364 nan 8.360 nan 0.000 0.445 367 G N 0.065 108.792 108.800 -0.122 0.000 2.685 367 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.387 367 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.387 367 G C -0.600 174.227 174.900 -0.121 0.000 1.324 367 G CA -0.993 44.029 45.100 -0.129 0.000 0.878 367 G HN 0.160 nan 8.290 nan 0.000 0.527 368 L N 0.490 121.582 121.223 -0.218 0.000 2.456 368 L HA 0.564 4.903 4.340 -0.001 0.000 0.272 368 L C 0.811 177.652 176.870 -0.049 0.000 1.189 368 L CA 0.420 55.093 54.840 -0.279 0.000 0.846 368 L CB 0.886 42.461 42.059 -0.806 0.000 1.111 368 L HN 0.756 nan 8.230 nan 0.000 0.475 369 E N 1.879 122.110 120.200 0.053 0.000 2.366 369 E HA 0.212 4.561 4.350 -0.001 0.000 0.278 369 E C -1.333 175.365 176.600 0.163 0.000 0.923 369 E CA -0.926 55.559 56.400 0.142 0.000 0.761 369 E CB 2.021 31.770 29.700 0.081 0.000 1.231 369 E HN 0.355 nan 8.360 nan 0.000 0.443 370 K N 4.275 124.774 120.400 0.164 0.000 2.339 370 K HA 0.211 4.530 4.320 -0.001 0.000 0.286 370 K C 0.559 177.217 176.600 0.096 0.000 1.050 370 K CA 0.014 56.380 56.287 0.131 0.000 0.956 370 K CB 0.316 32.880 32.500 0.107 0.000 0.990 370 K HN 0.576 nan 8.250 nan 0.000 0.475 371 I N 0.638 121.259 120.570 0.084 0.000 4.050 371 I HA 0.426 4.595 4.170 -0.001 0.000 0.327 371 I C 0.246 176.385 176.117 0.036 0.000 1.473 371 I CA -0.500 60.843 61.300 0.071 0.000 1.124 371 I CB 0.742 38.798 38.000 0.094 0.000 1.129 371 I HN 0.724 nan 8.210 nan 0.000 0.428 372 G N 1.303 110.128 108.800 0.041 0.000 2.345 372 G HA2 0.374 4.333 3.960 -0.001 0.000 0.285 372 G HA3 0.374 4.333 3.960 -0.001 0.000 0.285 372 G C -0.900 174.046 174.900 0.078 0.000 1.297 372 G CA 0.078 45.194 45.100 0.027 0.000 0.875 372 G HN 0.349 nan 8.290 nan 0.000 0.506 373 T N -3.506 111.104 114.554 0.093 0.000 2.838 373 T HA 0.756 5.105 4.350 -0.001 0.000 0.292 373 T C -1.735 173.121 174.700 0.259 0.000 1.113 373 T CA -0.525 61.671 62.100 0.161 0.000 1.008 373 T CB 2.670 71.591 68.868 0.087 0.000 1.259 373 T HN 1.831 nan 8.240 nan 0.000 0.520 374 W N 1.943 123.275 121.300 0.054 0.000 3.775 374 W HA 0.468 5.127 4.660 -0.001 0.000 0.315 374 W C -2.233 174.262 176.519 -0.040 0.000 1.169 374 W CA -0.448 56.901 57.345 0.005 0.000 1.266 374 W CB 1.260 30.740 29.460 0.033 0.000 1.269 374 W HN 1.081 nan 8.180 nan 0.000 0.471 375 D N 4.828 124.781 120.400 -0.743 0.000 2.671 375 D HA 0.518 5.157 4.640 -0.001 0.000 0.232 375 D C -2.353 173.072 176.300 -1.459 0.000 1.114 375 D CA -2.145 51.324 54.000 -0.885 0.000 0.858 375 D CB 2.297 42.852 40.800 -0.408 0.000 1.544 375 D HN 0.051 nan 8.370 nan 0.000 0.471 376 P HA -0.161 nan 4.420 nan 0.000 0.218 376 P C 1.021 177.980 177.300 -0.568 0.000 1.146 376 P CA 2.123 64.670 63.100 -0.922 0.000 0.813 376 P CB 0.165 31.566 31.700 -0.499 0.000 0.778 377 A N -0.115 122.420 122.820 -0.475 0.000 1.832 377 A HA -0.109 4.210 4.320 -0.001 0.000 0.214 377 A C 2.048 179.455 177.584 -0.296 0.000 1.204 377 A CA 2.146 53.999 52.037 -0.307 0.000 0.606 377 A CB -1.228 17.630 19.000 -0.237 0.000 0.849 377 A HN 0.292 nan 8.150 nan 0.000 0.445 378 S N -0.788 114.713 115.700 -0.332 0.000 2.597 378 S HA 0.455 4.925 4.470 -0.001 0.000 0.224 378 S C 1.246 175.657 174.600 -0.315 0.000 0.955 378 S CA 0.534 58.577 58.200 -0.261 0.000 0.933 378 S CB -0.704 62.379 63.200 -0.195 0.000 0.788 378 S HN 1.701 nan 8.310 nan 0.000 0.488 379 G N 2.337 110.825 108.800 -0.519 0.000 2.581 379 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.291 379 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.291 379 G C -0.202 174.458 174.900 -0.399 0.000 1.277 379 G CA -0.044 44.718 45.100 -0.564 0.000 0.959 379 G HN 0.536 nan 8.290 nan 0.000 0.554 380 L N 1.137 122.364 121.223 0.006 0.000 2.456 380 L HA 0.318 4.657 4.340 -0.001 0.000 0.272 380 L C 0.400 177.246 176.870 -0.040 0.000 1.189 380 L CA -0.023 54.879 54.840 0.104 0.000 0.846 380 L CB 0.641 42.724 42.059 0.039 0.000 1.111 380 L HN 0.678 nan 8.230 nan 0.000 0.475 381 N N 4.027 122.704 118.700 -0.038 0.000 2.675 381 N HA 0.241 4.981 4.740 -0.001 0.000 0.254 381 N C -0.975 174.502 175.510 -0.055 0.000 1.224 381 N CA -0.522 52.497 53.050 -0.051 0.000 0.777 381 N CB 0.622 39.084 38.487 -0.043 0.000 1.256 381 N HN 0.289 nan 8.380 nan 0.000 0.531 382 M N 0.885 120.429 119.600 -0.094 0.000 2.255 382 M HA 0.333 4.812 4.480 -0.001 0.000 0.336 382 M C 0.478 176.777 176.300 -0.001 0.000 1.135 382 M CA -0.373 54.875 55.300 -0.087 0.000 1.145 382 M CB 0.430 32.939 32.600 -0.153 0.000 1.473 382 M HN 0.487 nan 8.290 nan 0.000 0.462 383 T N 0.260 114.827 114.554 0.021 0.000 2.771 383 T HA 0.784 5.133 4.350 -0.001 0.000 0.281 383 T C -0.346 174.395 174.700 0.068 0.000 0.982 383 T CA -0.850 61.275 62.100 0.042 0.000 0.978 383 T CB 1.456 70.347 68.868 0.039 0.000 0.930 383 T HN 0.653 nan 8.240 nan 0.000 0.447 384 E N 0.000 120.243 120.200 0.071 0.000 2.725 384 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 384 E CA 0.000 56.451 56.400 0.085 0.000 0.976 384 E CB 0.000 29.769 29.700 0.115 0.000 0.812 384 E HN 0.000 nan 8.360 nan 0.000 0.440