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 2nof_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEFGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS CNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAFAVL FSADL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.569 174.600 -0.052 0.000 1.055 9 S CA 0.000 58.209 58.200 0.014 0.000 1.107 9 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 10 E N 1.120 121.186 120.200 -0.223 0.000 2.482 10 E HA 0.173 4.521 4.350 -0.003 0.000 0.196 10 E C -0.098 176.208 176.600 -0.490 0.000 1.047 10 E CA 0.218 56.376 56.400 -0.403 0.000 0.869 10 E CB -0.194 29.132 29.700 -0.622 0.000 0.836 10 E HN 0.607 nan 8.360 nan 0.000 0.520 11 F N 0.473 120.439 119.950 0.027 0.000 2.523 11 F HA 0.555 5.081 4.527 -0.003 0.000 0.329 11 F C 1.223 177.034 175.800 0.017 0.000 1.061 11 F CA 0.021 58.028 58.000 0.011 0.000 0.967 11 F CB 1.956 40.957 39.000 0.001 0.000 1.218 11 F HN 0.125 nan 8.300 nan 0.000 0.480 12 G N 0.617 109.532 108.800 0.191 0.000 2.760 12 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.246 12 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.246 12 G C -1.128 173.788 174.900 0.027 0.000 1.359 12 G CA -1.087 44.055 45.100 0.071 0.000 0.861 12 G HN 0.816 nan 8.290 nan 0.000 0.541 13 H N 1.108 120.256 119.070 0.130 0.000 2.764 13 H HA 0.275 4.828 4.556 -0.004 0.000 0.341 13 H C 1.464 176.951 175.328 0.265 0.000 1.072 13 H CA 0.431 56.593 56.048 0.190 0.000 1.444 13 H CB 0.530 30.400 29.762 0.180 0.000 1.458 13 H HN 0.457 nan 8.280 nan 0.000 0.572 14 R N 1.120 121.923 120.500 0.505 0.000 2.637 14 R HA 0.316 4.654 4.340 -0.003 0.000 0.269 14 R C 0.057 176.695 176.300 0.564 0.000 1.089 14 R CA -0.120 56.248 56.100 0.446 0.000 1.177 14 R CB 0.639 31.134 30.300 0.324 0.000 1.091 14 R HN 0.513 nan 8.270 nan 0.000 0.540 15 T N 0.800 115.655 114.554 0.502 0.000 2.903 15 T HA 0.142 4.490 4.350 -0.003 0.000 0.299 15 T C 0.532 175.326 174.700 0.157 0.000 1.093 15 T CA -0.710 61.514 62.100 0.207 0.000 1.002 15 T CB 1.782 70.560 68.868 -0.149 0.000 1.127 15 T HN 0.387 nan 8.240 nan 0.000 0.488 16 L N 2.420 123.427 121.223 -0.359 0.000 2.127 16 L HA 0.048 4.386 4.340 -0.003 0.000 0.211 16 L C 2.288 178.933 176.870 -0.377 0.000 1.089 16 L CA 2.309 56.561 54.840 -0.980 0.000 0.757 16 L CB -0.862 40.637 42.059 -0.933 0.000 0.899 16 L HN 0.836 nan 8.230 nan 0.000 0.434 17 A N -1.239 121.474 122.820 -0.179 0.000 1.874 17 A HA -0.123 4.195 4.320 -0.003 0.000 0.214 17 A C 2.449 180.023 177.584 -0.016 0.000 1.189 17 A CA 1.471 53.453 52.037 -0.092 0.000 0.615 17 A CB -1.011 17.944 19.000 -0.076 0.000 0.830 17 A HN 0.590 nan 8.150 nan 0.000 0.443 18 S N -0.313 115.404 115.700 0.028 0.000 2.423 18 S HA -0.073 4.395 4.470 -0.003 0.000 0.231 18 S C 1.076 175.736 174.600 0.100 0.000 1.014 18 S CA 1.693 59.931 58.200 0.064 0.000 0.965 18 S CB -0.725 62.522 63.200 0.078 0.000 0.785 18 S HN 0.939 nan 8.310 nan 0.000 0.495 19 T N -2.603 112.063 114.554 0.186 0.000 3.839 19 T HA 0.503 4.851 4.350 -0.003 0.000 0.230 19 T C -2.371 172.511 174.700 0.303 0.000 1.095 19 T CA -1.201 61.019 62.100 0.200 0.000 1.470 19 T CB 1.021 69.996 68.868 0.179 0.000 0.881 19 T HN -0.027 nan 8.240 nan 0.000 0.637 20 P HA -0.164 nan 4.420 nan 0.000 0.218 20 P C 1.772 179.191 177.300 0.199 0.000 1.152 20 P CA 1.714 64.900 63.100 0.142 0.000 0.857 20 P CB -0.068 31.651 31.700 0.031 0.000 0.787 21 A N -1.368 121.533 122.820 0.135 0.000 2.121 21 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 21 A C 1.890 179.526 177.584 0.086 0.000 1.154 21 A CA 1.018 53.111 52.037 0.093 0.000 0.679 21 A CB -1.276 17.751 19.000 0.044 0.000 0.795 21 A HN 0.183 nan 8.150 nan 0.000 0.458 22 L N -2.165 119.121 121.223 0.105 0.000 2.592 22 L HA 0.133 4.471 4.340 -0.003 0.000 0.227 22 L C -0.099 176.685 176.870 -0.144 0.000 1.127 22 L CA -0.511 54.291 54.840 -0.063 0.000 0.884 22 L CB -0.027 41.920 42.059 -0.187 0.000 1.065 22 L HN 0.455 nan 8.230 nan 0.000 0.457 23 W N 0.268 121.571 121.300 0.005 0.000 2.570 23 W HA 0.646 5.303 4.660 -0.004 0.000 0.337 23 W C -0.002 176.573 176.519 0.094 0.000 1.067 23 W CA -0.466 56.915 57.345 0.060 0.000 1.229 23 W CB 1.362 30.870 29.460 0.079 0.000 1.355 23 W HN -0.232 nan 8.180 nan 0.000 0.555 24 A N 1.695 124.738 122.820 0.371 0.000 2.435 24 A HA 0.814 5.132 4.320 -0.003 0.000 0.304 24 A C -0.584 177.177 177.584 0.295 0.000 1.064 24 A CA -0.683 51.515 52.037 0.268 0.000 0.727 24 A CB 1.184 20.292 19.000 0.181 0.000 1.284 24 A HN 0.571 nan 8.150 nan 0.000 0.415 25 S N 0.914 116.732 115.700 0.196 0.000 2.621 25 S HA 0.848 5.316 4.470 -0.003 0.000 0.302 25 S C -0.581 174.023 174.600 0.006 0.000 1.093 25 S CA -0.574 57.656 58.200 0.050 0.000 1.017 25 S CB 1.082 64.233 63.200 -0.082 0.000 1.077 25 S HN 0.578 nan 8.310 nan 0.000 0.517 26 I N 1.742 122.275 120.570 -0.061 0.000 2.436 26 I HA 0.374 4.542 4.170 -0.003 0.000 0.289 26 I C -2.681 173.380 176.117 -0.095 0.000 1.010 26 I CA -2.733 58.538 61.300 -0.048 0.000 1.098 26 I CB 2.360 40.339 38.000 -0.035 0.000 1.266 26 I HN 0.417 nan 8.210 nan 0.000 0.434 27 P HA -0.019 nan 4.420 nan 0.000 0.262 27 P C -0.879 176.364 177.300 -0.095 0.000 1.199 27 P CA 0.078 63.131 63.100 -0.079 0.000 0.763 27 P CB 0.212 31.881 31.700 -0.052 0.000 0.790 28 C N 6.808 126.036 119.300 -0.119 0.000 3.073 28 C HA 0.360 4.818 4.460 -0.003 0.000 0.412 28 C C -2.847 172.060 174.990 -0.138 0.000 1.040 28 C CA -1.690 57.249 59.018 -0.133 0.000 1.254 28 C CB 0.920 28.559 27.740 -0.169 0.000 1.642 28 C HN 0.454 nan 8.230 nan 0.000 0.530 29 P HA 0.253 nan 4.420 nan 0.000 0.277 29 P C 0.409 177.631 177.300 -0.130 0.000 1.240 29 P CA -0.061 62.971 63.100 -0.115 0.000 0.798 29 P CB 0.899 32.538 31.700 -0.101 0.000 0.979 30 R N 1.817 122.246 120.500 -0.119 0.000 2.200 30 R HA -0.124 4.214 4.340 -0.003 0.000 0.234 30 R C 1.965 178.185 176.300 -0.133 0.000 1.127 30 R CA 2.100 58.127 56.100 -0.122 0.000 0.989 30 R CB -0.448 29.793 30.300 -0.098 0.000 0.869 30 R HN 0.591 nan 8.270 nan 0.000 0.459 31 S N -0.506 115.113 115.700 -0.136 0.000 2.453 31 S HA -0.020 4.449 4.470 -0.003 0.000 0.231 31 S C 1.381 175.855 174.600 -0.210 0.000 1.005 31 S CA 0.571 58.670 58.200 -0.168 0.000 0.949 31 S CB 0.183 63.293 63.200 -0.151 0.000 0.774 31 S HN 0.303 nan 8.310 nan 0.000 0.510 32 E N 0.260 120.359 120.200 -0.169 0.000 2.415 32 E HA 0.392 4.740 4.350 -0.003 0.000 0.197 32 E C -0.260 176.260 176.600 -0.133 0.000 1.007 32 E CA 0.098 56.408 56.400 -0.150 0.000 0.890 32 E CB 0.691 30.318 29.700 -0.122 0.000 0.891 32 E HN 0.512 nan 8.360 nan 0.000 0.496 33 L N -0.111 121.014 121.223 -0.163 0.000 2.666 33 L HA 0.335 4.673 4.340 -0.003 0.000 0.259 33 L C -1.818 174.931 176.870 -0.202 0.000 0.919 33 L CA -0.224 54.499 54.840 -0.196 0.000 0.927 33 L CB 1.676 43.546 42.059 -0.315 0.000 1.423 33 L HN -0.303 nan 8.230 nan 0.000 0.426 34 R N 5.507 125.898 120.500 -0.182 0.000 2.412 34 R HA 0.424 4.762 4.340 -0.003 0.000 0.304 34 R C 0.622 176.788 176.300 -0.225 0.000 1.066 34 R CA -0.560 55.441 56.100 -0.165 0.000 0.923 34 R CB 1.408 31.648 30.300 -0.100 0.000 1.156 34 R HN 0.856 nan 8.270 nan 0.000 0.513 35 L N 1.551 122.597 121.223 -0.295 0.000 2.013 35 L HA -0.296 4.042 4.340 -0.003 0.000 0.212 35 L C 2.000 178.497 176.870 -0.623 0.000 1.073 35 L CA 1.827 56.373 54.840 -0.491 0.000 0.753 35 L CB -0.301 41.462 42.059 -0.494 0.000 0.890 35 L HN 0.611 nan 8.230 nan 0.000 0.432 36 D N -0.333 119.894 120.400 -0.287 0.000 2.350 36 D HA -0.168 4.470 4.640 -0.003 0.000 0.216 36 D C 1.875 178.103 176.300 -0.119 0.000 0.968 36 D CA 0.927 54.867 54.000 -0.101 0.000 0.894 36 D CB 0.048 40.973 40.800 0.208 0.000 0.909 36 D HN 0.269 nan 8.370 nan 0.000 0.520 37 L N -0.156 120.980 121.223 -0.145 0.000 2.556 37 L HA 0.137 4.475 4.340 -0.003 0.000 0.226 37 L C 2.200 178.994 176.870 -0.127 0.000 1.089 37 L CA 0.310 55.103 54.840 -0.079 0.000 0.864 37 L CB 0.635 42.688 42.059 -0.011 0.000 1.067 37 L HN -0.090 nan 8.230 nan 0.000 0.477 38 V N -1.818 117.967 119.914 -0.215 0.000 2.908 38 V HA 0.004 4.122 4.120 -0.003 0.000 0.240 38 V C 1.952 177.890 176.094 -0.261 0.000 1.117 38 V CA 0.337 62.515 62.300 -0.204 0.000 1.133 38 V CB 0.171 31.894 31.823 -0.167 0.000 0.857 38 V HN 0.127 nan 8.190 nan 0.000 0.478 39 L N 1.063 122.024 121.223 -0.437 0.000 2.141 39 L HA 0.015 4.353 4.340 -0.003 0.000 0.209 39 L C -0.364 176.404 176.870 -0.170 0.000 1.094 39 L CA 2.078 56.665 54.840 -0.423 0.000 0.763 39 L CB -1.545 40.038 42.059 -0.794 0.000 0.908 39 L HN 0.392 nan 8.230 nan 0.000 0.437 40 P HA 0.124 nan 4.420 nan 0.000 0.278 40 P C 0.376 177.694 177.300 0.029 0.000 1.502 40 P CA 0.326 63.461 63.100 0.059 0.000 1.114 40 P CB 0.297 32.124 31.700 0.212 0.000 1.541 41 S N -1.086 114.590 115.700 -0.039 0.000 2.679 41 S HA 0.432 4.900 4.470 -0.003 0.000 0.233 41 S C 1.397 176.044 174.600 0.078 0.000 0.951 41 S CA 0.189 58.389 58.200 -0.001 0.000 0.973 41 S CB -1.106 62.075 63.200 -0.032 0.000 0.778 41 S HN 0.252 nan 8.310 nan 0.000 0.477 42 G N 0.710 109.490 108.800 -0.034 0.000 2.136 42 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.242 42 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.242 42 G C 0.514 175.325 174.900 -0.149 0.000 0.989 42 G CA 0.514 45.568 45.100 -0.077 0.000 0.682 42 G HN 0.547 nan 8.290 nan 0.000 0.522 43 Q N -0.597 119.070 119.800 -0.221 0.000 2.252 43 Q HA 0.315 4.653 4.340 -0.003 0.000 0.195 43 Q C 1.480 177.373 176.000 -0.179 0.000 0.974 43 Q CA 1.029 56.792 55.803 -0.066 0.000 0.846 43 Q CB 0.305 28.975 28.738 -0.113 0.000 0.943 43 Q HN 0.516 nan 8.270 nan 0.000 0.516 44 S N -1.000 114.549 115.700 -0.251 0.000 2.537 44 S HA 0.394 4.862 4.470 -0.003 0.000 0.301 44 S C -0.543 173.891 174.600 -0.276 0.000 1.092 44 S CA -0.695 57.451 58.200 -0.089 0.000 1.048 44 S CB 0.595 63.977 63.200 0.304 0.000 1.053 44 S HN 0.214 nan 8.310 nan 0.000 0.501 45 F N 2.079 122.141 119.950 0.186 0.000 2.654 45 F HA 0.438 4.963 4.527 -0.003 0.000 0.303 45 F C 1.815 177.718 175.800 0.172 0.000 1.099 45 F CA -0.572 57.525 58.000 0.161 0.000 1.270 45 F CB 0.467 39.508 39.000 0.069 0.000 1.024 45 F HN 0.388 nan 8.300 nan 0.000 0.548 46 R N -0.701 119.963 120.500 0.272 0.000 2.359 46 R HA 0.089 4.427 4.340 -0.003 0.000 0.231 46 R C -1.045 175.220 176.300 -0.059 0.000 0.913 46 R CA -0.024 56.124 56.100 0.080 0.000 1.075 46 R CB -0.594 29.673 30.300 -0.055 0.000 1.087 46 R HN 0.199 nan 8.270 nan 0.000 0.515 47 W N 1.359 122.833 121.300 0.291 0.000 2.478 47 W HA 0.431 5.089 4.660 -0.004 0.000 0.318 47 W C 0.453 177.246 176.519 0.456 0.000 1.062 47 W CA -0.608 56.965 57.345 0.379 0.000 1.210 47 W CB 1.143 30.816 29.460 0.355 0.000 1.325 47 W HN -0.407 nan 8.180 nan 0.000 0.496 48 R N 1.769 122.657 120.500 0.646 0.000 2.621 48 R HA 0.192 4.530 4.340 -0.003 0.000 0.292 48 R C -0.808 175.600 176.300 0.180 0.000 0.969 48 R CA -1.151 55.184 56.100 0.391 0.000 0.887 48 R CB 2.084 32.505 30.300 0.201 0.000 1.180 48 R HN 0.609 nan 8.270 nan 0.000 0.450 49 E N 3.018 123.040 120.200 -0.297 0.000 1.856 49 E HA 0.005 4.353 4.350 -0.003 0.000 0.263 49 E C 0.347 176.750 176.600 -0.328 0.000 1.137 49 E CA -0.130 55.800 56.400 -0.782 0.000 1.007 49 E CB 0.535 29.425 29.700 -1.349 0.000 1.117 49 E HN 0.265 nan 8.360 nan 0.000 0.438 50 Q N 0.655 120.338 119.800 -0.195 0.000 2.291 50 Q HA -0.058 4.280 4.340 -0.003 0.000 0.205 50 Q C 0.338 176.251 176.000 -0.145 0.000 0.970 50 Q CA 0.746 56.425 55.803 -0.207 0.000 0.876 50 Q CB 0.254 28.703 28.738 -0.482 0.000 0.935 50 Q HN 0.449 nan 8.270 nan 0.000 0.455 51 S N -0.469 115.163 115.700 -0.114 0.000 2.543 51 S HA 0.435 4.903 4.470 -0.003 0.000 0.271 51 S C -2.952 171.607 174.600 -0.068 0.000 1.148 51 S CA -1.632 56.519 58.200 -0.083 0.000 0.914 51 S CB 2.551 65.698 63.200 -0.088 0.000 1.096 51 S HN -0.172 nan 8.310 nan 0.000 0.471 52 P HA 0.011 nan 4.420 nan 0.000 0.258 52 P C 1.014 178.367 177.300 0.089 0.000 1.136 52 P CA 1.991 65.075 63.100 -0.026 0.000 0.761 52 P CB -0.217 31.479 31.700 -0.008 0.000 0.724 53 A N 2.320 125.147 122.820 0.012 0.000 3.413 53 A HA -0.255 4.063 4.320 -0.003 0.000 0.268 53 A C 0.035 177.647 177.584 0.048 0.000 1.128 53 A CA 1.357 53.449 52.037 0.092 0.000 1.062 53 A CB -2.885 16.188 19.000 0.121 0.000 1.121 53 A HN 0.749 nan 8.150 nan 0.000 0.895 54 H N -1.755 117.240 119.070 -0.125 0.000 2.551 54 H HA 0.535 5.089 4.556 -0.003 0.000 0.321 54 H C -0.619 174.679 175.328 -0.050 0.000 1.028 54 H CA -0.123 55.958 56.048 0.055 0.000 1.215 54 H CB 0.444 30.284 29.762 0.129 0.000 1.414 54 H HN 0.463 nan 8.280 nan 0.000 0.480 55 W N 2.342 123.843 121.300 0.334 0.000 2.429 55 W HA 0.580 5.238 4.660 -0.003 0.000 0.314 55 W C -0.257 176.634 176.519 0.621 0.000 1.062 55 W CA -0.500 57.094 57.345 0.416 0.000 1.211 55 W CB 1.377 31.027 29.460 0.317 0.000 1.305 55 W HN 0.376 nan 8.180 nan 0.000 0.476 56 S N 1.646 117.806 115.700 0.767 0.000 2.503 56 S HA 0.936 5.404 4.470 -0.003 0.000 0.301 56 S C 0.026 174.893 174.600 0.445 0.000 1.087 56 S CA -0.647 57.938 58.200 0.642 0.000 1.042 56 S CB 1.808 65.280 63.200 0.454 0.000 1.043 56 S HN 0.735 nan 8.310 nan 0.000 0.489 57 G N 0.353 109.122 108.800 -0.051 0.000 2.430 57 G HA2 0.462 4.420 3.960 -0.003 0.000 0.300 57 G HA3 0.462 4.420 3.960 -0.003 0.000 0.300 57 G C -1.880 172.684 174.900 -0.560 0.000 1.330 57 G CA -0.566 44.154 45.100 -0.635 0.000 0.813 57 G HN 0.636 nan 8.290 nan 0.000 0.487 58 V N 0.668 120.310 119.914 -0.453 0.000 2.439 58 V HA 0.733 4.851 4.120 -0.003 0.000 0.282 58 V C 0.044 176.023 176.094 -0.191 0.000 1.039 58 V CA -0.533 61.673 62.300 -0.156 0.000 0.913 58 V CB 1.123 32.947 31.823 0.002 0.000 0.983 58 V HN 0.734 nan 8.190 nan 0.000 0.460 59 L N 4.319 125.547 121.223 0.009 0.000 2.464 59 L HA 0.732 5.070 4.340 -0.003 0.000 0.266 59 L C 0.481 177.396 176.870 0.076 0.000 0.965 59 L CA -0.560 54.203 54.840 -0.128 0.000 0.833 59 L CB 1.722 43.573 42.059 -0.348 0.000 1.296 59 L HN 0.943 nan 8.230 nan 0.000 0.405 60 A N 3.269 126.098 122.820 0.014 0.000 2.560 60 A HA -0.233 4.085 4.320 -0.003 0.000 0.299 60 A C 0.619 178.290 177.584 0.146 0.000 1.484 60 A CA 1.354 53.452 52.037 0.102 0.000 0.749 60 A CB -1.918 17.167 19.000 0.141 0.000 1.072 60 A HN 1.157 nan 8.150 nan 0.000 0.426 61 D N -2.172 118.296 120.400 0.114 0.000 3.039 61 D HA -0.225 4.413 4.640 -0.003 0.000 0.222 61 D C 0.334 176.689 176.300 0.092 0.000 1.179 61 D CA 2.279 56.340 54.000 0.102 0.000 0.880 61 D CB -0.888 39.965 40.800 0.088 0.000 1.115 61 D HN 1.036 nan 8.370 nan 0.000 0.416 62 Q N -0.961 118.921 119.800 0.136 0.000 2.544 62 Q HA 0.681 5.019 4.340 -0.003 0.000 0.291 62 Q C -0.675 175.377 176.000 0.087 0.000 1.068 62 Q CA -1.138 54.700 55.803 0.058 0.000 0.785 62 Q CB 2.472 31.194 28.738 -0.027 0.000 1.481 62 Q HN -0.029 nan 8.270 nan 0.000 0.430 63 V N 0.759 120.638 119.914 -0.059 0.000 2.509 63 V HA 0.413 4.531 4.120 -0.003 0.000 0.284 63 V C -1.066 175.081 176.094 0.088 0.000 1.047 63 V CA -0.270 61.980 62.300 -0.084 0.000 0.952 63 V CB 0.410 31.952 31.823 -0.469 0.000 0.988 63 V HN 0.607 nan 8.190 nan 0.000 0.469 64 W N 1.292 122.652 121.300 0.101 0.000 2.975 64 W HA 0.697 5.354 4.660 -0.004 0.000 0.342 64 W C -0.283 176.473 176.519 0.396 0.000 1.168 64 W CA -0.515 56.968 57.345 0.230 0.000 1.141 64 W CB 1.980 31.599 29.460 0.265 0.000 1.445 64 W HN 0.347 nan 8.180 nan 0.000 0.560 65 T N 2.795 117.719 114.554 0.617 0.000 2.848 65 T HA 0.722 5.070 4.350 -0.003 0.000 0.285 65 T C -0.923 174.171 174.700 0.656 0.000 0.995 65 T CA -0.640 61.847 62.100 0.646 0.000 0.970 65 T CB 0.711 69.939 68.868 0.601 0.000 0.976 65 T HN 0.145 nan 8.240 nan 0.000 0.441 66 L N 1.983 123.614 121.223 0.679 0.000 2.381 66 L HA 0.884 5.222 4.340 -0.003 0.000 0.268 66 L C -0.049 177.055 176.870 0.390 0.000 0.997 66 L CA -0.804 54.358 54.840 0.536 0.000 0.818 66 L CB 2.442 44.691 42.059 0.316 0.000 1.310 66 L HN 0.594 nan 8.230 nan 0.000 0.416 67 T N 1.236 115.921 114.554 0.220 0.000 2.942 67 T HA 0.452 4.800 4.350 -0.003 0.000 0.327 67 T C -1.889 172.812 174.700 0.002 0.000 1.360 67 T CA -0.567 61.497 62.100 -0.060 0.000 1.055 67 T CB 1.881 70.344 68.868 -0.675 0.000 1.261 67 T HN 0.742 nan 8.240 nan 0.000 0.485 68 Q N 1.248 121.038 119.800 -0.017 0.000 2.451 68 Q HA 0.814 5.152 4.340 -0.003 0.000 0.281 68 Q C -0.632 175.379 176.000 0.019 0.000 1.099 68 Q CA -1.037 54.760 55.803 -0.010 0.000 0.806 68 Q CB 2.012 30.694 28.738 -0.093 0.000 1.419 68 Q HN 0.681 nan 8.270 nan 0.000 0.427 69 T N -2.160 112.413 114.554 0.031 0.000 2.819 69 T HA 0.271 4.619 4.350 -0.003 0.000 0.271 69 T C 0.743 175.427 174.700 -0.026 0.000 0.986 69 T CA -0.402 61.715 62.100 0.029 0.000 0.989 69 T CB 0.896 69.826 68.868 0.102 0.000 1.396 69 T HN 0.665 nan 8.240 nan 0.000 0.597 70 E N 0.239 120.425 120.200 -0.024 0.000 2.110 70 E HA -0.081 4.267 4.350 -0.003 0.000 0.193 70 E C 1.526 178.089 176.600 -0.062 0.000 0.988 70 E CA 1.383 57.756 56.400 -0.044 0.000 0.804 70 E CB -0.073 29.606 29.700 -0.036 0.000 0.745 70 E HN 0.680 nan 8.360 nan 0.000 0.458 71 E N -1.032 119.132 120.200 -0.060 0.000 2.601 71 E HA 0.170 4.518 4.350 -0.003 0.000 0.219 71 E C -0.659 175.874 176.600 -0.113 0.000 0.964 71 E CA -0.046 56.308 56.400 -0.077 0.000 1.050 71 E CB 0.627 30.294 29.700 -0.055 0.000 1.068 71 E HN 0.009 nan 8.360 nan 0.000 0.496 72 Q N 0.138 119.845 119.800 -0.154 0.000 2.397 72 Q HA 0.380 4.718 4.340 -0.003 0.000 0.275 72 Q C -1.210 174.560 176.000 -0.383 0.000 1.090 72 Q CA -1.061 54.563 55.803 -0.298 0.000 0.809 72 Q CB 2.487 30.959 28.738 -0.443 0.000 1.362 72 Q HN 0.050 nan 8.270 nan 0.000 0.431 73 L N 2.942 123.943 121.223 -0.369 0.000 2.301 73 L HA 0.332 4.670 4.340 -0.003 0.000 0.278 73 L C -0.956 175.776 176.870 -0.232 0.000 1.022 73 L CA -0.189 54.489 54.840 -0.269 0.000 0.854 73 L CB 0.310 42.229 42.059 -0.233 0.000 1.226 73 L HN 0.451 nan 8.230 nan 0.000 0.429 74 H N 4.223 123.338 119.070 0.074 0.000 2.690 74 H HA 0.353 4.907 4.556 -0.003 0.000 0.314 74 H C -0.570 175.077 175.328 0.532 0.000 1.069 74 H CA -0.287 55.907 56.048 0.244 0.000 1.436 74 H CB 0.889 30.685 29.762 0.057 0.000 1.462 74 H HN 0.636 nan 8.280 nan 0.000 0.511 75 C N 2.442 122.137 119.300 0.658 0.000 2.561 75 C HA 0.555 5.013 4.460 -0.003 0.000 0.319 75 C C 0.761 175.905 174.990 0.257 0.000 1.198 75 C CA -0.675 58.675 59.018 0.553 0.000 1.665 75 C CB 1.777 29.794 27.740 0.461 0.000 2.258 75 C HN 0.804 nan 8.230 nan 0.000 0.493 76 T N 1.111 115.584 114.554 -0.136 0.000 2.971 76 T HA 0.600 4.948 4.350 -0.003 0.000 0.304 76 T C -1.471 172.815 174.700 -0.689 0.000 1.038 76 T CA -0.226 61.420 62.100 -0.756 0.000 1.007 76 T CB 1.363 69.097 68.868 -1.890 0.000 1.055 76 T HN 0.718 nan 8.240 nan 0.000 0.451 77 V N 6.013 125.349 119.914 -0.964 0.000 2.628 77 V HA 0.730 4.848 4.120 -0.003 0.000 0.306 77 V C -1.716 173.838 176.094 -0.899 0.000 1.045 77 V CA -0.683 60.892 62.300 -1.208 0.000 0.905 77 V CB 1.567 32.368 31.823 -1.704 0.000 0.997 77 V HN 0.937 nan 8.190 nan 0.000 0.436 78 Y N 6.107 126.095 120.300 -0.520 0.000 2.334 78 Y HA 0.669 5.217 4.550 -0.003 0.000 0.336 78 Y C 0.656 176.379 175.900 -0.294 0.000 0.960 78 Y CA -0.670 57.225 58.100 -0.342 0.000 1.164 78 Y CB 1.249 39.539 38.460 -0.283 0.000 1.155 78 Y HN 0.519 nan 8.280 nan 0.000 0.478 84 Q N -1.553 118.217 119.800 -0.049 0.000 2.105 84 Q HA 0.417 4.755 4.340 -0.003 0.000 0.284 84 Q C -0.037 175.918 176.000 -0.075 0.000 0.976 84 Q CA 1.018 56.788 55.803 -0.055 0.000 0.555 84 Q CB -2.381 26.330 28.738 -0.045 0.000 0.764 84 Q HN 2.424 nan 8.270 nan 0.000 0.325 85 A N 0.967 123.735 122.820 -0.088 0.000 2.632 85 A HA 0.582 4.900 4.320 -0.003 0.000 0.231 85 A C 0.930 178.444 177.584 -0.117 0.000 1.027 85 A CA 1.406 53.372 52.037 -0.119 0.000 0.759 85 A CB 0.114 19.043 19.000 -0.119 0.000 0.939 85 A HN 2.514 nan 8.150 nan 0.000 0.505 86 S N 0.930 116.538 115.700 -0.154 0.000 2.579 86 S HA 0.415 4.883 4.470 -0.003 0.000 0.290 86 S C -0.438 174.062 174.600 -0.166 0.000 1.123 86 S CA -0.664 57.459 58.200 -0.129 0.000 0.894 86 S CB 0.736 63.876 63.200 -0.099 0.000 1.095 86 S HN 1.193 nan 8.310 nan 0.000 0.450 87 R N 2.603 123.034 120.500 -0.116 0.000 2.698 87 R HA 0.264 4.602 4.340 -0.003 0.000 0.266 87 R C -2.337 173.903 176.300 -0.100 0.000 1.026 87 R CA -0.658 55.380 56.100 -0.103 0.000 1.102 87 R CB -0.093 30.197 30.300 -0.016 0.000 0.978 87 R HN 0.407 nan 8.270 nan 0.000 0.436 88 P HA -0.037 nan 4.420 nan 0.000 0.265 88 P C -0.764 176.554 177.300 0.031 0.000 1.187 88 P CA 0.198 63.272 63.100 -0.044 0.000 0.766 88 P CB 0.693 32.459 31.700 0.109 0.000 0.820 89 T N 0.327 114.903 114.554 0.038 0.000 2.899 89 T HA 0.280 4.628 4.350 -0.003 0.000 0.284 89 T C -1.877 172.877 174.700 0.090 0.000 1.004 89 T CA -1.901 60.229 62.100 0.050 0.000 1.043 89 T CB 0.509 69.398 68.868 0.034 0.000 1.013 89 T HN 0.136 nan 8.240 nan 0.000 0.518 90 P HA -0.097 nan 4.420 nan 0.000 0.216 90 P C 0.961 178.312 177.300 0.086 0.000 1.150 90 P CA 1.035 64.180 63.100 0.074 0.000 0.843 90 P CB 0.056 31.788 31.700 0.053 0.000 0.787 91 D N -0.896 119.553 120.400 0.083 0.000 2.123 91 D HA -0.107 4.531 4.640 -0.003 0.000 0.200 91 D C 1.881 178.259 176.300 0.130 0.000 0.976 91 D CA 0.984 55.038 54.000 0.089 0.000 0.831 91 D CB -0.384 40.459 40.800 0.072 0.000 0.974 91 D HN 0.315 nan 8.370 nan 0.000 0.469 92 E N 0.389 120.694 120.200 0.175 0.000 2.077 92 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 92 E C 2.312 179.118 176.600 0.344 0.000 0.989 92 E CA 0.390 56.977 56.400 0.313 0.000 0.800 92 E CB -0.065 29.839 29.700 0.340 0.000 0.746 92 E HN 0.253 nan 8.360 nan 0.000 0.452 93 L N 1.168 122.553 121.223 0.269 0.000 2.131 93 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 93 L C 2.422 179.339 176.870 0.079 0.000 1.092 93 L CA 0.778 55.721 54.840 0.171 0.000 0.759 93 L CB -0.235 41.914 42.059 0.151 0.000 0.903 93 L HN 0.101 nan 8.230 nan 0.000 0.435 94 E N 0.120 120.373 120.200 0.088 0.000 2.150 94 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 94 E C 2.254 178.888 176.600 0.057 0.000 0.985 94 E CA 1.198 57.638 56.400 0.066 0.000 0.814 94 E CB -0.024 29.715 29.700 0.066 0.000 0.752 94 E HN 0.458 nan 8.360 nan 0.000 0.466 95 A N 0.709 123.565 122.820 0.059 0.000 1.972 95 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 95 A C 2.538 180.099 177.584 -0.039 0.000 1.169 95 A CA 1.197 53.255 52.037 0.035 0.000 0.635 95 A CB -0.413 18.633 19.000 0.076 0.000 0.810 95 A HN 0.132 nan 8.150 nan 0.000 0.446 96 V N -0.346 119.494 119.914 -0.124 0.000 2.323 96 V HA -0.204 3.914 4.120 -0.003 0.000 0.244 96 V C 2.570 178.735 176.094 0.117 0.000 1.041 96 V CA 1.990 64.210 62.300 -0.133 0.000 1.025 96 V CB -0.770 30.896 31.823 -0.261 0.000 0.656 96 V HN 0.508 nan 8.190 nan 0.000 0.451 97 R N 0.507 121.062 120.500 0.090 0.000 2.091 97 R HA -0.207 4.131 4.340 -0.003 0.000 0.238 97 R C 2.598 178.976 176.300 0.129 0.000 1.136 97 R CA 2.199 58.370 56.100 0.120 0.000 0.959 97 R CB -0.441 29.901 30.300 0.071 0.000 0.856 97 R HN 0.587 nan 8.270 nan 0.000 0.437 98 K N 0.049 120.507 120.400 0.097 0.000 2.097 98 K HA -0.188 4.130 4.320 -0.003 0.000 0.205 98 K C 1.746 178.399 176.600 0.088 0.000 1.050 98 K CA 1.576 57.917 56.287 0.090 0.000 0.938 98 K CB -1.078 31.469 32.500 0.078 0.000 0.718 98 K HN 0.315 nan 8.250 nan 0.000 0.442 99 Y N -0.145 120.098 120.300 -0.096 0.000 2.224 99 Y HA -0.011 4.537 4.550 -0.004 0.000 0.289 99 Y C 1.562 177.241 175.900 -0.369 0.000 1.146 99 Y CA 1.498 59.444 58.100 -0.257 0.000 1.182 99 Y CB -0.102 38.116 38.460 -0.404 0.000 0.983 99 Y HN 0.228 nan 8.280 nan 0.000 0.524 100 F N 0.648 120.569 119.950 -0.048 0.000 2.732 100 F HA 0.115 4.640 4.527 -0.004 0.000 0.303 100 F C 0.651 176.434 175.800 -0.030 0.000 1.110 100 F CA 0.128 58.048 58.000 -0.132 0.000 1.355 100 F CB -0.350 38.588 39.000 -0.103 0.000 1.081 100 F HN -0.042 nan 8.300 nan 0.000 0.565 101 Q N 0.548 120.432 119.800 0.140 0.000 2.416 101 Q HA -0.253 4.085 4.340 -0.003 0.000 0.319 101 Q C 1.084 177.200 176.000 0.194 0.000 1.318 101 Q CA 0.180 56.093 55.803 0.183 0.000 0.915 101 Q CB -1.965 26.950 28.738 0.296 0.000 1.184 101 Q HN 0.582 nan 8.270 nan 0.000 0.444 102 L N -0.414 120.900 121.223 0.152 0.000 2.551 102 L HA -0.177 4.161 4.340 -0.003 0.000 0.230 102 L C 1.560 178.461 176.870 0.051 0.000 1.163 102 L CA 0.880 55.776 54.840 0.094 0.000 0.826 102 L CB -0.218 41.877 42.059 0.060 0.000 0.943 102 L HN 0.263 nan 8.230 nan 0.000 0.452 103 D N -0.563 119.869 120.400 0.054 0.000 2.317 103 D HA -0.013 4.625 4.640 -0.003 0.000 0.211 103 D C 0.659 176.949 176.300 -0.018 0.000 0.966 103 D CA 0.488 54.496 54.000 0.013 0.000 0.876 103 D CB 0.250 41.061 40.800 0.018 0.000 0.927 103 D HN 0.014 nan 8.370 nan 0.000 0.519 104 V N 1.881 121.799 119.914 0.008 0.000 2.389 104 V HA 0.097 4.215 4.120 -0.003 0.000 0.264 104 V C 0.389 176.434 176.094 -0.082 0.000 1.049 104 V CA -0.187 62.059 62.300 -0.089 0.000 0.932 104 V CB 0.948 32.699 31.823 -0.121 0.000 1.011 104 V HN -0.035 nan 8.190 nan 0.000 0.475 105 T N 6.920 121.381 114.554 -0.155 0.000 2.752 105 T HA 0.144 4.492 4.350 -0.003 0.000 0.295 105 T C 0.978 175.574 174.700 -0.173 0.000 0.923 105 T CA -0.232 61.781 62.100 -0.144 0.000 1.112 105 T CB 1.066 69.838 68.868 -0.160 0.000 0.884 105 T HN 0.412 nan 8.240 nan 0.000 0.525 106 L N 3.921 125.077 121.223 -0.112 0.000 2.109 106 L HA 0.097 4.435 4.340 -0.003 0.000 0.207 106 L C 2.526 179.288 176.870 -0.180 0.000 1.086 106 L CA 1.571 56.348 54.840 -0.105 0.000 0.760 106 L CB -1.036 40.956 42.059 -0.112 0.000 0.910 106 L HN 0.797 nan 8.230 nan 0.000 0.437 107 A N -1.223 121.482 122.820 -0.191 0.000 1.917 107 A HA -0.261 4.057 4.320 -0.003 0.000 0.219 107 A C 2.155 179.688 177.584 -0.086 0.000 1.182 107 A CA 1.720 53.673 52.037 -0.139 0.000 0.633 107 A CB -0.482 18.443 19.000 -0.126 0.000 0.819 107 A HN 0.531 nan 8.150 nan 0.000 0.448 108 Q N -0.422 119.283 119.800 -0.159 0.000 2.079 108 Q HA -0.077 4.261 4.340 -0.003 0.000 0.200 108 Q C 2.239 178.077 176.000 -0.270 0.000 0.974 108 Q CA 1.250 56.938 55.803 -0.190 0.000 0.840 108 Q CB -0.430 28.161 28.738 -0.245 0.000 0.898 108 Q HN 0.740 nan 8.270 nan 0.000 0.430 109 L N -0.811 120.139 121.223 -0.455 0.000 2.027 109 L HA -0.183 4.155 4.340 -0.003 0.000 0.206 109 L C 2.381 178.716 176.870 -0.893 0.000 1.074 109 L CA 1.080 55.325 54.840 -0.992 0.000 0.745 109 L CB -0.665 40.592 42.059 -1.336 0.000 0.898 109 L HN 0.136 nan 8.230 nan 0.000 0.433 110 Y N -0.440 119.585 120.300 -0.458 0.000 2.151 110 Y HA -0.329 4.219 4.550 -0.003 0.000 0.284 110 Y C 2.874 178.790 175.900 0.028 0.000 1.166 110 Y CA 1.669 59.799 58.100 0.050 0.000 1.163 110 Y CB -0.864 37.730 38.460 0.222 0.000 0.974 110 Y HN 0.276 nan 8.280 nan 0.000 0.511 111 H N -1.080 118.019 119.070 0.049 0.000 2.321 111 H HA -0.218 4.336 4.556 -0.002 0.000 0.300 111 H C 2.233 177.541 175.328 -0.033 0.000 1.087 111 H CA 2.149 58.210 56.048 0.021 0.000 1.319 111 H CB -0.304 29.448 29.762 -0.017 0.000 1.379 111 H HN 0.500 nan 8.280 nan 0.000 0.501 112 H N -0.051 118.904 119.070 -0.192 0.000 2.326 112 H HA -0.144 4.411 4.556 -0.002 0.000 0.301 112 H C 2.108 177.336 175.328 -0.166 0.000 1.081 112 H CA 2.204 58.117 56.048 -0.226 0.000 1.334 112 H CB -0.489 29.088 29.762 -0.309 0.000 1.385 112 H HN 0.314 nan 8.280 nan 0.000 0.504 113 W N 0.552 121.593 121.300 -0.433 0.000 2.363 113 W HA 0.073 4.732 4.660 -0.001 0.000 0.296 113 W C 2.690 178.965 176.519 -0.408 0.000 1.212 113 W CA 1.188 58.133 57.345 -0.668 0.000 1.260 113 W CB -1.268 27.304 29.460 -1.480 0.000 1.131 113 W HN 0.445 nan 8.180 nan 0.000 0.530 114 G N 0.121 108.930 108.800 0.015 0.000 2.471 114 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.219 114 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.219 114 G C 1.599 176.509 174.900 0.015 0.000 1.125 114 G CA 1.407 46.616 45.100 0.181 0.000 0.775 114 G HN 0.310 nan 8.290 nan 0.000 0.548 115 S N 0.084 115.693 115.700 -0.152 0.000 2.478 115 S HA 0.014 4.482 4.470 -0.003 0.000 0.222 115 S C 2.018 176.570 174.600 -0.081 0.000 1.008 115 S CA 1.032 59.138 58.200 -0.157 0.000 0.928 115 S CB 0.159 63.193 63.200 -0.278 0.000 0.781 115 S HN 0.620 nan 8.310 nan 0.000 0.518 116 V N -1.871 117.988 119.914 -0.091 0.000 3.621 116 V HA 0.422 4.540 4.120 -0.003 0.000 0.285 116 V C -0.165 175.980 176.094 0.084 0.000 1.346 116 V CA 0.253 62.535 62.300 -0.031 0.000 1.104 116 V CB -0.055 31.708 31.823 -0.100 0.000 0.913 116 V HN 0.317 nan 8.190 nan 0.000 0.432 117 D N -0.390 120.109 120.400 0.166 0.000 2.375 117 D HA 0.365 5.003 4.640 -0.003 0.000 0.241 117 D C 0.869 177.354 176.300 0.308 0.000 1.361 117 D CA 0.139 54.328 54.000 0.314 0.000 0.995 117 D CB 1.909 43.046 40.800 0.561 0.000 1.312 117 D HN -0.001 nan 8.370 nan 0.000 0.576 118 S N 1.822 117.659 115.700 0.228 0.000 2.365 118 S HA -0.252 4.217 4.470 -0.003 0.000 0.225 118 S C 1.587 176.298 174.600 0.185 0.000 1.039 118 S CA 1.456 59.759 58.200 0.172 0.000 1.033 118 S CB -0.379 62.897 63.200 0.128 0.000 0.887 118 S HN 0.724 nan 8.310 nan 0.000 0.447 119 H N 0.322 119.473 119.070 0.135 0.000 2.352 119 H HA -0.082 4.472 4.556 -0.003 0.000 0.299 119 H C 1.807 177.212 175.328 0.129 0.000 1.097 119 H CA 1.833 57.920 56.048 0.066 0.000 1.311 119 H CB -0.502 29.203 29.762 -0.096 0.000 1.377 119 H HN 0.411 nan 8.280 nan 0.000 0.504 120 F N 1.022 121.036 119.950 0.106 0.000 2.095 120 F HA -0.218 4.307 4.527 -0.003 0.000 0.298 120 F C 2.722 178.461 175.800 -0.102 0.000 1.104 120 F CA 2.061 60.049 58.000 -0.020 0.000 1.232 120 F CB -0.455 38.583 39.000 0.064 0.000 0.987 120 F HN 0.257 nan 8.300 nan 0.000 0.475 121 Q N 0.206 120.099 119.800 0.156 0.000 2.181 121 Q HA -0.249 4.089 4.340 -0.003 0.000 0.205 121 Q C 2.034 177.990 176.000 -0.075 0.000 0.980 121 Q CA 2.084 57.931 55.803 0.074 0.000 0.862 121 Q CB -0.144 28.666 28.738 0.120 0.000 0.905 121 Q HN 0.622 nan 8.270 nan 0.000 0.429 122 E N -0.404 119.720 120.200 -0.127 0.000 2.006 122 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 122 E C 2.120 178.612 176.600 -0.181 0.000 0.993 122 E CA 1.738 58.058 56.400 -0.134 0.000 0.808 122 E CB -0.216 29.402 29.700 -0.137 0.000 0.764 122 E HN 0.410 nan 8.360 nan 0.000 0.449 123 V N -0.502 119.210 119.914 -0.338 0.000 2.515 123 V HA -0.090 4.029 4.120 -0.003 0.000 0.250 123 V C 2.245 178.220 176.094 -0.199 0.000 1.058 123 V CA 1.638 63.775 62.300 -0.271 0.000 1.064 123 V CB -0.765 30.791 31.823 -0.444 0.000 0.675 123 V HN 0.228 nan 8.190 nan 0.000 0.461 124 A N -0.021 122.531 122.820 -0.447 0.000 1.972 124 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 124 A C 2.462 180.057 177.584 0.018 0.000 1.169 124 A CA 2.933 54.745 52.037 -0.375 0.000 0.635 124 A CB -1.110 17.449 19.000 -0.735 0.000 0.810 124 A HN 0.973 nan 8.150 nan 0.000 0.446 125 Q N -1.271 118.525 119.800 -0.007 0.000 2.133 125 Q HA -0.244 4.094 4.340 -0.003 0.000 0.208 125 Q C 2.249 178.250 176.000 0.001 0.000 0.991 125 Q CA 3.351 59.170 55.803 0.026 0.000 0.867 125 Q CB -1.376 27.362 28.738 -0.000 0.000 0.911 125 Q HN 0.967 nan 8.270 nan 0.000 0.417 126 K N -1.000 119.394 120.400 -0.010 0.000 2.400 126 K HA 0.432 4.750 4.320 -0.003 0.000 0.194 126 K C 0.369 176.690 176.600 -0.465 0.000 1.033 126 K CA 0.538 56.700 56.287 -0.208 0.000 1.021 126 K CB 0.172 32.525 32.500 -0.245 0.000 0.808 126 K HN 0.603 nan 8.250 nan 0.000 0.505 127 F N 1.721 121.646 119.950 -0.041 0.000 2.523 127 F HA 0.326 4.851 4.527 -0.004 0.000 0.322 127 F C 0.182 176.047 175.800 0.110 0.000 1.361 127 F CA -0.995 56.995 58.000 -0.017 0.000 1.151 127 F CB 0.900 39.850 39.000 -0.083 0.000 1.391 127 F HN 0.081 nan 8.300 nan 0.000 0.566 128 Q N -0.228 119.667 119.800 0.160 0.000 2.249 128 Q HA 0.563 4.901 4.340 -0.003 0.000 0.226 128 Q C 1.215 177.219 176.000 0.007 0.000 0.983 128 Q CA 0.154 56.005 55.803 0.079 0.000 0.930 128 Q CB 1.241 29.922 28.738 -0.095 0.000 1.193 128 Q HN 0.727 nan 8.270 nan 0.000 0.508 129 G N -0.426 108.305 108.800 -0.116 0.000 2.159 129 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.256 129 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.256 129 G C -0.120 174.792 174.900 0.020 0.000 0.977 129 G CA 0.041 45.097 45.100 -0.074 0.000 0.652 129 G HN 0.394 nan 8.290 nan 0.000 0.531 130 V N 2.110 122.124 119.914 0.167 0.000 2.389 130 V HA 0.647 4.765 4.120 -0.003 0.000 0.264 130 V C 0.767 176.973 176.094 0.187 0.000 1.049 130 V CA 0.405 62.792 62.300 0.146 0.000 0.932 130 V CB 0.586 32.509 31.823 0.167 0.000 1.011 130 V HN 0.785 nan 8.190 nan 0.000 0.475 131 R N 4.772 125.285 120.500 0.023 0.000 2.885 131 R HA 0.729 5.067 4.340 -0.003 0.000 0.260 131 R C -1.626 174.382 176.300 -0.488 0.000 1.107 131 R CA -1.078 54.965 56.100 -0.095 0.000 0.978 131 R CB 1.254 31.601 30.300 0.079 0.000 1.227 131 R HN 0.321 nan 8.270 nan 0.000 0.473 132 L N 1.950 122.461 121.223 -1.187 0.000 2.289 132 L HA 0.375 4.713 4.340 -0.003 0.000 0.285 132 L C -0.390 176.108 176.870 -0.620 0.000 1.049 132 L CA -0.910 53.316 54.840 -1.023 0.000 0.804 132 L CB 1.310 42.455 42.059 -1.523 0.000 1.195 132 L HN 0.543 nan 8.230 nan 0.000 0.428 133 L N 3.806 124.725 121.223 -0.507 0.000 2.417 133 L HA 0.270 4.608 4.340 -0.003 0.000 0.268 133 L C 0.655 177.241 176.870 -0.473 0.000 1.158 133 L CA 0.259 54.720 54.840 -0.631 0.000 0.819 133 L CB 0.356 41.979 42.059 -0.726 0.000 1.112 133 L HN 0.491 nan 8.230 nan 0.000 0.458 134 R N 3.036 123.249 120.500 -0.479 0.000 2.369 134 R HA 0.302 4.640 4.340 -0.003 0.000 0.310 134 R C -0.702 175.522 176.300 -0.127 0.000 1.141 134 R CA -0.360 55.620 56.100 -0.199 0.000 1.116 134 R CB 0.231 30.488 30.300 -0.071 0.000 1.135 134 R HN 0.648 nan 8.270 nan 0.000 0.529 135 Q N 1.550 121.306 119.800 -0.073 0.000 2.260 135 Q HA 0.094 4.432 4.340 -0.003 0.000 0.238 135 Q C -0.698 175.342 176.000 0.066 0.000 0.948 135 Q CA -0.762 55.079 55.803 0.063 0.000 0.895 135 Q CB 1.236 30.011 28.738 0.061 0.000 1.218 135 Q HN 0.504 nan 8.270 nan 0.000 0.470 136 D N 1.096 121.547 120.400 0.086 0.000 2.425 136 D HA 0.031 4.669 4.640 -0.003 0.000 0.247 136 D C -1.874 174.437 176.300 0.018 0.000 1.147 136 D CA -1.494 52.537 54.000 0.052 0.000 0.879 136 D CB 1.039 41.871 40.800 0.053 0.000 1.179 136 D HN 0.130 nan 8.370 nan 0.000 0.456 137 P HA -0.177 nan 4.420 nan 0.000 0.216 137 P C 1.398 178.714 177.300 0.025 0.000 1.153 137 P CA 0.816 63.922 63.100 0.010 0.000 0.858 137 P CB 0.145 31.848 31.700 0.006 0.000 0.789 138 I N -0.368 120.245 120.570 0.071 0.000 2.163 138 I HA -0.203 3.965 4.170 -0.003 0.000 0.240 138 I C 2.389 178.516 176.117 0.017 0.000 1.081 138 I CA 1.654 63.067 61.300 0.187 0.000 1.353 138 I CB -1.460 36.712 38.000 0.287 0.000 1.054 138 I HN 0.125 nan 8.210 nan 0.000 0.407 139 E N 0.130 120.081 120.200 -0.414 0.000 2.085 139 E HA -0.280 4.068 4.350 -0.003 0.000 0.194 139 E C 2.505 178.869 176.600 -0.393 0.000 0.994 139 E CA 1.794 57.483 56.400 -1.186 0.000 0.801 139 E CB -0.047 29.130 29.700 -0.871 0.000 0.743 139 E HN 0.493 nan 8.360 nan 0.000 0.453 140 C N 0.311 119.563 119.300 -0.079 0.000 2.432 140 C HA -0.115 4.343 4.460 -0.003 0.000 0.277 140 C C 2.695 177.812 174.990 0.211 0.000 1.249 140 C CA 0.939 60.058 59.018 0.168 0.000 1.725 140 C CB -1.184 26.631 27.740 0.125 0.000 2.028 140 C HN 0.629 nan 8.230 nan 0.000 0.477 141 L N 0.312 121.562 121.223 0.045 0.000 1.989 141 L HA -0.048 4.290 4.340 -0.003 0.000 0.211 141 L C 2.024 178.825 176.870 -0.115 0.000 1.071 141 L CA 2.394 57.183 54.840 -0.086 0.000 0.749 141 L CB -1.203 40.693 42.059 -0.273 0.000 0.890 141 L HN 0.366 nan 8.230 nan 0.000 0.431 142 F N -0.805 119.241 119.950 0.160 0.000 2.367 142 F HA -0.041 4.483 4.527 -0.004 0.000 0.298 142 F C 2.497 178.408 175.800 0.184 0.000 1.094 142 F CA 1.056 59.186 58.000 0.217 0.000 1.409 142 F CB -0.639 38.581 39.000 0.367 0.000 1.064 142 F HN 0.040 nan 8.300 nan 0.000 0.528 143 S N -0.139 115.732 115.700 0.284 0.000 2.355 143 S HA -0.140 4.328 4.470 -0.003 0.000 0.222 143 S C 1.697 176.212 174.600 -0.142 0.000 1.031 143 S CA 1.173 59.417 58.200 0.074 0.000 0.993 143 S CB -0.541 62.714 63.200 0.092 0.000 0.859 143 S HN 0.270 nan 8.310 nan 0.000 0.453 144 F N 1.082 121.106 119.950 0.122 0.000 2.661 144 F HA 0.232 4.757 4.527 -0.003 0.000 0.298 144 F C 1.762 177.584 175.800 0.037 0.000 1.137 144 F CA 0.206 58.259 58.000 0.089 0.000 1.454 144 F CB -0.357 38.696 39.000 0.089 0.000 1.103 144 F HN 0.158 nan 8.300 nan 0.000 0.577 145 I N -1.279 119.375 120.570 0.141 0.000 2.439 145 I HA -0.272 3.896 4.170 -0.003 0.000 0.251 145 I C 1.597 177.774 176.117 0.100 0.000 1.139 145 I CA 0.768 62.127 61.300 0.098 0.000 1.438 145 I CB -0.327 37.733 38.000 0.099 0.000 1.085 145 I HN 0.155 nan 8.210 nan 0.000 0.427 146 C N 0.353 119.681 119.300 0.046 0.000 2.626 146 C HA 0.028 4.486 4.460 -0.003 0.000 0.266 146 C C 2.825 177.759 174.990 -0.094 0.000 1.317 146 C CA 0.603 59.600 59.018 -0.035 0.000 1.716 146 C CB -1.546 26.146 27.740 -0.081 0.000 1.819 146 C HN 0.587 nan 8.230 nan 0.000 0.578 147 S N 0.986 116.655 115.700 -0.052 0.000 2.496 147 S HA -0.034 4.434 4.470 -0.003 0.000 0.224 147 S C 0.938 175.582 174.600 0.074 0.000 0.996 147 S CA 0.513 58.700 58.200 -0.023 0.000 0.927 147 S CB -0.519 62.733 63.200 0.085 0.000 0.774 147 S HN 0.652 nan 8.310 nan 0.000 0.524 148 S N 0.335 116.099 115.700 0.106 0.000 2.525 148 S HA 0.259 4.727 4.470 -0.003 0.000 0.285 148 S C 0.660 175.352 174.600 0.152 0.000 1.283 148 S CA -0.081 58.209 58.200 0.149 0.000 1.072 148 S CB -0.457 62.868 63.200 0.210 0.000 0.867 148 S HN 0.766 nan 8.310 nan 0.000 0.492 149 C N 3.355 122.737 119.300 0.136 0.000 4.454 149 C HA -0.119 4.339 4.460 -0.003 0.000 0.301 149 C C 0.063 175.108 174.990 0.091 0.000 1.366 149 C CA 0.616 59.710 59.018 0.127 0.000 2.016 149 C CB -2.985 24.870 27.740 0.192 0.000 1.253 149 C HN 0.964 nan 8.230 nan 0.000 0.770 150 N N 0.460 119.208 118.700 0.080 0.000 2.396 150 N HA 0.442 5.180 4.740 -0.003 0.000 0.275 150 N C -0.725 174.842 175.510 0.095 0.000 1.218 150 N CA -0.397 52.686 53.050 0.056 0.000 0.812 150 N CB 1.430 39.912 38.487 -0.007 0.000 1.592 150 N HN 0.634 nan 8.380 nan 0.000 0.480 151 N N -0.201 118.559 118.700 0.099 0.000 2.458 151 N HA 0.403 5.141 4.740 -0.003 0.000 0.271 151 N C 1.236 176.835 175.510 0.148 0.000 1.210 151 N CA -0.625 52.515 53.050 0.150 0.000 0.978 151 N CB 1.145 39.713 38.487 0.136 0.000 1.206 151 N HN 0.498 nan 8.380 nan 0.000 0.536 152 I N -0.622 120.083 120.570 0.224 0.000 2.185 152 I HA -0.352 3.816 4.170 -0.003 0.000 0.246 152 I C 2.253 178.501 176.117 0.217 0.000 1.088 152 I CA 1.955 63.438 61.300 0.306 0.000 1.347 152 I CB -0.661 37.535 38.000 0.326 0.000 1.041 152 I HN 0.783 nan 8.210 nan 0.000 0.415 153 A N 0.918 123.830 122.820 0.154 0.000 1.877 153 A HA -0.235 4.083 4.320 -0.003 0.000 0.216 153 A C 2.706 180.328 177.584 0.063 0.000 1.186 153 A CA 2.483 54.590 52.037 0.116 0.000 0.620 153 A CB -0.986 18.071 19.000 0.096 0.000 0.822 153 A HN 0.417 nan 8.150 nan 0.000 0.443 154 R N 0.103 120.625 120.500 0.037 0.000 2.073 154 R HA 0.001 4.339 4.340 -0.003 0.000 0.234 154 R C 2.084 178.345 176.300 -0.066 0.000 1.134 154 R CA 1.656 57.753 56.100 -0.006 0.000 0.952 154 R CB -1.523 28.775 30.300 -0.003 0.000 0.850 154 R HN 0.642 nan 8.270 nan 0.000 0.433 155 I N 0.899 121.393 120.570 -0.127 0.000 2.151 155 I HA -0.275 3.893 4.170 -0.003 0.000 0.243 155 I C 2.595 178.516 176.117 -0.326 0.000 1.080 155 I CA 2.154 63.250 61.300 -0.341 0.000 1.339 155 I CB -0.590 37.005 38.000 -0.676 0.000 1.039 155 I HN 0.325 nan 8.210 nan 0.000 0.409 156 T N 0.499 114.978 114.554 -0.125 0.000 2.759 156 T HA -0.142 4.206 4.350 -0.003 0.000 0.269 156 T C 1.894 176.606 174.700 0.019 0.000 1.042 156 T CA 1.530 63.663 62.100 0.055 0.000 1.140 156 T CB -0.721 68.271 68.868 0.206 0.000 0.864 156 T HN 0.620 nan 8.240 nan 0.000 0.455 157 G N 1.200 109.997 108.800 -0.005 0.000 2.414 157 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.215 157 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.215 157 G C 1.571 176.448 174.900 -0.039 0.000 1.188 157 G CA 0.631 45.724 45.100 -0.013 0.000 0.783 157 G HN 0.408 nan 8.290 nan 0.000 0.537 158 M N 0.153 119.714 119.600 -0.065 0.000 2.108 158 M HA -0.089 4.389 4.480 -0.003 0.000 0.261 158 M C 2.641 178.904 176.300 -0.061 0.000 1.066 158 M CA 1.061 56.319 55.300 -0.071 0.000 1.107 158 M CB -0.482 32.062 32.600 -0.094 0.000 1.356 158 M HN 0.092 nan 8.290 nan 0.000 0.406 159 V N 0.209 120.087 119.914 -0.060 0.000 2.490 159 V HA -0.243 3.875 4.120 -0.003 0.000 0.250 159 V C 2.194 178.291 176.094 0.004 0.000 1.061 159 V CA 1.987 64.291 62.300 0.006 0.000 1.064 159 V CB -0.727 31.129 31.823 0.054 0.000 0.670 159 V HN 0.503 nan 8.190 nan 0.000 0.461 160 E N 0.096 120.290 120.200 -0.009 0.000 2.047 160 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 160 E C 2.492 179.031 176.600 -0.102 0.000 0.987 160 E CA 1.003 57.382 56.400 -0.035 0.000 0.799 160 E CB -0.001 29.687 29.700 -0.020 0.000 0.752 160 E HN 0.513 nan 8.360 nan 0.000 0.449 161 R N 0.242 120.683 120.500 -0.098 0.000 2.092 161 R HA -0.099 4.239 4.340 -0.003 0.000 0.231 161 R C 2.668 178.864 176.300 -0.174 0.000 1.119 161 R CA 1.052 57.071 56.100 -0.134 0.000 0.970 161 R CB -0.447 29.797 30.300 -0.093 0.000 0.864 161 R HN 0.254 nan 8.270 nan 0.000 0.440 162 L N 0.511 121.659 121.223 -0.126 0.000 2.042 162 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 162 L C 2.114 178.879 176.870 -0.174 0.000 1.076 162 L CA 1.695 56.471 54.840 -0.105 0.000 0.749 162 L CB -0.250 41.750 42.059 -0.098 0.000 0.893 162 L HN 0.201 nan 8.230 nan 0.000 0.432 163 C N -0.378 118.785 119.300 -0.228 0.000 2.457 163 C HA -0.099 4.359 4.460 -0.003 0.000 0.278 163 C C 2.670 177.431 174.990 -0.382 0.000 1.309 163 C CA 0.690 59.553 59.018 -0.259 0.000 1.735 163 C CB -0.914 26.744 27.740 -0.137 0.000 1.992 163 C HN 0.617 nan 8.230 nan 0.000 0.493 164 Q N 0.862 120.346 119.800 -0.526 0.000 2.119 164 Q HA -0.110 4.228 4.340 -0.003 0.000 0.201 164 Q C 2.505 178.120 176.000 -0.640 0.000 0.972 164 Q CA 1.736 56.980 55.803 -0.933 0.000 0.847 164 Q CB -0.289 28.111 28.738 -0.563 0.000 0.903 164 Q HN 0.746 nan 8.270 nan 0.000 0.433 165 A N 0.099 122.606 122.820 -0.521 0.000 1.873 165 A HA -0.098 4.220 4.320 -0.003 0.000 0.215 165 A C 1.287 178.326 177.584 -0.909 0.000 1.186 165 A CA 1.183 52.769 52.037 -0.752 0.000 0.616 165 A CB -0.277 18.111 19.000 -1.019 0.000 0.823 165 A HN 0.372 nan 8.150 nan 0.000 0.442 166 F N -0.859 118.923 119.950 -0.279 0.000 2.706 166 F HA 0.367 4.892 4.527 -0.003 0.000 0.313 166 F C 1.227 176.929 175.800 -0.162 0.000 1.096 166 F CA -0.130 57.742 58.000 -0.213 0.000 1.219 166 F CB 0.408 39.251 39.000 -0.261 0.000 1.051 166 F HN 0.241 nan 8.300 nan 0.000 0.568 167 G N 0.687 109.475 108.800 -0.019 0.000 2.410 167 G HA2 0.537 4.495 3.960 -0.003 0.000 0.330 167 G HA3 0.537 4.495 3.960 -0.003 0.000 0.330 167 G C -2.828 172.178 174.900 0.177 0.000 1.142 167 G CA -1.732 43.397 45.100 0.050 0.000 0.902 167 G HN -0.232 nan 8.290 nan 0.000 0.491 168 P HA 0.117 nan 4.420 nan 0.000 0.268 168 P C -0.060 177.236 177.300 -0.007 0.000 1.204 168 P CA -0.211 62.931 63.100 0.070 0.000 0.768 168 P CB 0.590 32.319 31.700 0.049 0.000 0.842 169 R N 3.598 124.022 120.500 -0.127 0.000 2.389 169 R HA 0.221 4.559 4.340 -0.003 0.000 0.295 169 R C 0.375 176.546 176.300 -0.215 0.000 1.075 169 R CA -0.137 55.713 56.100 -0.416 0.000 1.005 169 R CB 0.023 30.136 30.300 -0.312 0.000 0.987 169 R HN 0.488 nan 8.270 nan 0.000 0.452 170 L N 5.311 126.413 121.223 -0.202 0.000 2.416 170 L HA 0.354 4.692 4.340 -0.003 0.000 0.188 170 L C 0.851 177.676 176.870 -0.075 0.000 1.145 170 L CA 0.235 55.025 54.840 -0.083 0.000 0.826 170 L CB 0.022 42.066 42.059 -0.024 0.000 1.064 170 L HN 0.659 nan 8.230 nan 0.000 0.490 171 I N -3.862 116.676 120.570 -0.053 0.000 3.263 171 I HA 0.398 4.566 4.170 -0.003 0.000 0.314 171 I C -1.401 174.715 176.117 -0.002 0.000 1.269 171 I CA -0.805 60.465 61.300 -0.051 0.000 0.942 171 I CB 2.340 40.286 38.000 -0.089 0.000 1.305 171 I HN 0.001 nan 8.210 nan 0.000 0.474 172 Q N 2.211 121.994 119.800 -0.028 0.000 2.325 172 Q HA 0.576 4.914 4.340 -0.003 0.000 0.270 172 Q C -2.157 173.802 176.000 -0.068 0.000 1.020 172 Q CA -0.803 54.993 55.803 -0.013 0.000 0.785 172 Q CB 2.242 30.962 28.738 -0.030 0.000 1.259 172 Q HN 0.639 nan 8.270 nan 0.000 0.452 173 L N 5.144 126.315 121.223 -0.086 0.000 2.319 173 L HA 0.383 4.721 4.340 -0.003 0.000 0.281 173 L C 0.059 176.817 176.870 -0.188 0.000 1.005 173 L CA 0.579 55.236 54.840 -0.303 0.000 0.828 173 L CB 1.074 42.661 42.059 -0.788 0.000 1.227 173 L HN 0.872 nan 8.230 nan 0.000 0.415 174 D N 1.601 121.944 120.400 -0.094 0.000 3.798 174 D HA -0.280 4.358 4.640 -0.003 0.000 0.150 174 D C 0.274 176.572 176.300 -0.003 0.000 0.953 174 D CA 1.918 55.916 54.000 -0.002 0.000 1.089 174 D CB -0.087 40.771 40.800 0.098 0.000 0.535 174 D HN 0.800 nan 8.370 nan 0.000 0.563 175 D N 0.807 121.223 120.400 0.027 0.000 2.427 175 D HA 0.235 4.873 4.640 -0.003 0.000 0.224 175 D C 0.064 176.364 176.300 0.000 0.000 1.157 175 D CA -0.021 53.982 54.000 0.005 0.000 0.828 175 D CB -0.014 40.788 40.800 0.004 0.000 0.974 175 D HN 0.114 nan 8.370 nan 0.000 0.498 176 V N 0.696 120.619 119.914 0.014 0.000 2.384 176 V HA 0.347 4.465 4.120 -0.003 0.000 0.287 176 V C 0.155 176.186 176.094 -0.104 0.000 1.020 176 V CA -0.552 61.712 62.300 -0.060 0.000 0.850 176 V CB 1.594 33.404 31.823 -0.022 0.000 0.987 176 V HN 0.057 nan 8.190 nan 0.000 0.436 177 T N 5.337 119.819 114.554 -0.119 0.000 2.749 177 T HA 0.533 4.881 4.350 -0.003 0.000 0.287 177 T C -0.605 174.035 174.700 -0.101 0.000 0.970 177 T CA -0.103 61.964 62.100 -0.055 0.000 0.980 177 T CB 0.258 69.135 68.868 0.015 0.000 0.924 177 T HN 0.391 nan 8.240 nan 0.000 0.456 178 Y N 2.243 122.515 120.300 -0.047 0.000 2.299 178 Y HA 0.431 4.980 4.550 -0.003 0.000 0.326 178 Y C 0.776 176.604 175.900 -0.120 0.000 1.164 178 Y CA -0.352 57.744 58.100 -0.006 0.000 1.234 178 Y CB 0.763 39.196 38.460 -0.045 0.000 1.219 178 Y HN 0.655 nan 8.280 nan 0.000 0.497 179 H N -0.188 118.936 119.070 0.090 0.000 2.690 179 H HA 0.524 5.078 4.556 -0.003 0.000 0.368 179 H C 0.248 175.622 175.328 0.075 0.000 1.150 179 H CA -0.748 55.329 56.048 0.048 0.000 1.174 179 H CB 1.526 31.277 29.762 -0.017 0.000 1.684 179 H HN 0.850 nan 8.280 nan 0.000 0.538 180 G N 0.906 109.808 108.800 0.170 0.000 2.572 180 G HA2 0.224 4.182 3.960 -0.003 0.000 0.261 180 G HA3 0.224 4.182 3.960 -0.003 0.000 0.261 180 G C -0.617 174.394 174.900 0.186 0.000 1.197 180 G CA -0.398 44.802 45.100 0.167 0.000 0.870 180 G HN 0.478 nan 8.290 nan 0.000 0.548 181 F N 1.176 121.181 119.950 0.092 0.000 2.518 181 F HA 0.369 4.894 4.527 -0.003 0.000 0.359 181 F C -1.506 174.335 175.800 0.069 0.000 1.118 181 F CA -1.483 56.568 58.000 0.086 0.000 1.287 181 F CB 0.791 39.851 39.000 0.100 0.000 1.132 181 F HN 0.170 nan 8.300 nan 0.000 0.587 182 P HA 0.062 nan 4.420 nan 0.000 0.267 182 P C -1.058 176.222 177.300 -0.034 0.000 1.200 182 P CA -0.109 62.837 63.100 -0.256 0.000 0.772 182 P CB 0.583 32.017 31.700 -0.445 0.000 0.855 183 S N 2.147 117.848 115.700 0.002 0.000 2.645 183 S HA 0.237 4.705 4.470 -0.003 0.000 0.266 183 S C 1.263 175.852 174.600 -0.019 0.000 1.258 183 S CA -0.609 57.623 58.200 0.053 0.000 0.990 183 S CB 0.172 63.405 63.200 0.054 0.000 0.967 183 S HN 0.304 nan 8.310 nan 0.000 0.556 184 L N 0.463 121.709 121.223 0.040 0.000 2.046 184 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 184 L C 2.893 179.746 176.870 -0.028 0.000 1.077 184 L CA 1.390 56.242 54.840 0.020 0.000 0.747 184 L CB -0.679 41.450 42.059 0.115 0.000 0.896 184 L HN 0.690 nan 8.230 nan 0.000 0.432 185 Q N -0.196 119.603 119.800 -0.002 0.000 2.061 185 Q HA -0.196 4.142 4.340 -0.003 0.000 0.204 185 Q C 2.332 178.305 176.000 -0.045 0.000 0.984 185 Q CA 2.071 57.869 55.803 -0.009 0.000 0.846 185 Q CB -0.599 28.148 28.738 0.014 0.000 0.902 185 Q HN 0.523 nan 8.270 nan 0.000 0.421 186 A N 0.106 122.892 122.820 -0.057 0.000 1.877 186 A HA -0.127 4.192 4.320 -0.003 0.000 0.216 186 A C 2.031 179.455 177.584 -0.266 0.000 1.186 186 A CA 1.248 53.238 52.037 -0.078 0.000 0.620 186 A CB -0.717 18.273 19.000 -0.016 0.000 0.822 186 A HN 0.359 nan 8.150 nan 0.000 0.443 187 L N -1.037 119.978 121.223 -0.346 0.000 2.291 187 L HA -0.092 4.246 4.340 -0.003 0.000 0.214 187 L C 2.658 179.326 176.870 -0.337 0.000 1.120 187 L CA 0.771 55.303 54.840 -0.513 0.000 0.799 187 L CB -0.309 41.365 42.059 -0.642 0.000 0.925 187 L HN 0.452 nan 8.230 nan 0.000 0.446 188 A N -0.008 122.698 122.820 -0.190 0.000 2.238 188 A HA 0.258 4.576 4.320 -0.003 0.000 0.210 188 A C 1.433 178.965 177.584 -0.087 0.000 1.179 188 A CA 0.384 52.361 52.037 -0.098 0.000 0.827 188 A CB -0.581 18.398 19.000 -0.035 0.000 0.856 188 A HN 0.320 nan 8.150 nan 0.000 0.488 189 G N 1.022 109.754 108.800 -0.113 0.000 2.771 189 G HA2 0.339 4.297 3.960 -0.003 0.000 0.242 189 G HA3 0.339 4.297 3.960 -0.003 0.000 0.242 189 G C -2.283 172.594 174.900 -0.039 0.000 1.233 189 G CA -0.514 44.552 45.100 -0.056 0.000 0.858 189 G HN 0.275 nan 8.290 nan 0.000 0.591 190 P HA 0.231 nan 4.420 nan 0.000 0.280 190 P C -0.282 177.042 177.300 0.038 0.000 1.244 190 P CA -0.061 63.047 63.100 0.013 0.000 0.784 190 P CB 1.172 32.883 31.700 0.019 0.000 0.913 191 E N -0.340 119.879 120.200 0.032 0.000 3.496 191 E HA -0.167 4.181 4.350 -0.003 0.000 0.300 191 E C 1.022 177.684 176.600 0.104 0.000 0.877 191 E CA 0.218 56.654 56.400 0.058 0.000 1.050 191 E CB -2.001 27.738 29.700 0.065 0.000 1.532 191 E HN 0.183 nan 8.360 nan 0.000 0.447 192 V N 0.645 120.580 119.914 0.035 0.000 2.332 192 V HA -0.317 3.801 4.120 -0.003 0.000 0.248 192 V C 2.500 178.600 176.094 0.011 0.000 1.055 192 V CA 2.631 64.903 62.300 -0.048 0.000 1.038 192 V CB -0.417 31.183 31.823 -0.371 0.000 0.651 192 V HN 0.386 nan 8.190 nan 0.000 0.450 193 E N 0.342 120.537 120.200 -0.009 0.000 2.023 193 E HA -0.278 4.070 4.350 -0.003 0.000 0.196 193 E C 2.251 178.883 176.600 0.054 0.000 1.003 193 E CA 1.690 58.094 56.400 0.007 0.000 0.809 193 E CB -0.331 29.366 29.700 -0.005 0.000 0.755 193 E HN 0.537 nan 8.360 nan 0.000 0.449 194 A N 0.464 123.323 122.820 0.065 0.000 1.917 194 A HA -0.282 4.036 4.320 -0.003 0.000 0.219 194 A C 2.066 179.727 177.584 0.129 0.000 1.182 194 A CA 2.054 54.132 52.037 0.069 0.000 0.633 194 A CB -1.144 17.883 19.000 0.046 0.000 0.819 194 A HN 0.629 nan 8.150 nan 0.000 0.448 195 H N -0.650 118.462 119.070 0.071 0.000 2.321 195 H HA -0.030 4.524 4.556 -0.003 0.000 0.300 195 H C 1.932 177.317 175.328 0.094 0.000 1.087 195 H CA 1.350 57.458 56.048 0.100 0.000 1.319 195 H CB -0.094 29.806 29.762 0.230 0.000 1.379 195 H HN 0.407 nan 8.280 nan 0.000 0.501 196 L N 0.128 121.489 121.223 0.231 0.000 2.131 196 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 196 L C 2.655 179.565 176.870 0.065 0.000 1.092 196 L CA 1.019 55.922 54.840 0.104 0.000 0.759 196 L CB -0.291 41.788 42.059 0.033 0.000 0.903 196 L HN 0.308 nan 8.230 nan 0.000 0.435 197 R N 0.058 120.596 120.500 0.064 0.000 2.115 197 R HA -0.123 4.215 4.340 -0.003 0.000 0.230 197 R C 2.180 178.501 176.300 0.036 0.000 1.111 197 R CA 0.960 57.078 56.100 0.031 0.000 0.976 197 R CB -0.066 30.249 30.300 0.024 0.000 0.870 197 R HN 0.290 nan 8.270 nan 0.000 0.445 198 K N 0.440 120.879 120.400 0.066 0.000 2.362 198 K HA -0.034 4.284 4.320 -0.003 0.000 0.200 198 K C 1.362 177.989 176.600 0.045 0.000 1.046 198 K CA 0.731 57.047 56.287 0.050 0.000 0.952 198 K CB 0.157 32.688 32.500 0.051 0.000 0.753 198 K HN 0.216 nan 8.250 nan 0.000 0.466 199 L N -0.130 121.125 121.223 0.054 0.000 2.611 199 L HA 0.131 4.469 4.340 -0.003 0.000 0.229 199 L C 0.910 177.776 176.870 -0.007 0.000 1.137 199 L CA 0.120 54.971 54.840 0.018 0.000 0.901 199 L CB 0.021 42.082 42.059 0.004 0.000 1.098 199 L HN 0.330 nan 8.230 nan 0.000 0.456 200 G N 0.352 109.149 108.800 -0.005 0.000 2.143 200 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.248 200 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.248 200 G C 0.546 175.417 174.900 -0.048 0.000 0.991 200 G CA 0.086 45.173 45.100 -0.022 0.000 0.689 200 G HN 0.258 nan 8.290 nan 0.000 0.522 201 L N 0.683 121.874 121.223 -0.053 0.000 2.551 201 L HA 0.409 4.747 4.340 -0.003 0.000 0.228 201 L C 2.311 179.084 176.870 -0.161 0.000 1.153 201 L CA 2.005 56.788 54.840 -0.095 0.000 0.851 201 L CB -0.796 41.224 42.059 -0.066 0.000 0.959 201 L HN 1.258 nan 8.230 nan 0.000 0.451 202 G N 0.169 108.902 108.800 -0.112 0.000 2.574 202 G HA2 -0.462 3.496 3.960 -0.003 0.000 0.282 202 G HA3 -0.462 3.496 3.960 -0.003 0.000 0.282 202 G C 0.725 175.550 174.900 -0.125 0.000 1.257 202 G CA 0.731 45.762 45.100 -0.116 0.000 0.956 202 G HN 0.458 nan 8.290 nan 0.000 0.560 203 Y N 0.743 121.028 120.300 -0.025 0.000 2.465 203 Y HA 0.050 4.598 4.550 -0.003 0.000 0.289 203 Y C 2.712 178.537 175.900 -0.125 0.000 1.150 203 Y CA 1.725 59.771 58.100 -0.089 0.000 1.293 203 Y CB -0.560 37.855 38.460 -0.075 0.000 0.977 203 Y HN 0.467 nan 8.280 nan 0.000 0.556 204 R N 0.887 121.175 120.500 -0.354 0.000 2.189 204 R HA 0.019 4.357 4.340 -0.003 0.000 0.223 204 R C 2.519 178.827 176.300 0.013 0.000 1.092 204 R CA 0.814 56.867 56.100 -0.079 0.000 0.989 204 R CB -0.426 29.769 30.300 -0.175 0.000 0.876 204 R HN 0.509 nan 8.270 nan 0.000 0.457 205 A N 1.750 124.541 122.820 -0.048 0.000 1.908 205 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 205 A C 2.168 179.746 177.584 -0.010 0.000 1.181 205 A CA 1.454 53.480 52.037 -0.017 0.000 0.627 205 A CB -0.494 18.493 19.000 -0.021 0.000 0.818 205 A HN 0.269 nan 8.150 nan 0.000 0.445 206 R N -1.878 118.580 120.500 -0.070 0.000 2.096 206 R HA -0.181 4.157 4.340 -0.003 0.000 0.235 206 R C 1.836 178.125 176.300 -0.018 0.000 1.127 206 R CA 1.873 57.913 56.100 -0.100 0.000 0.968 206 R CB -0.411 29.756 30.300 -0.222 0.000 0.861 206 R HN 0.546 nan 8.270 nan 0.000 0.440 207 Y N 0.108 120.472 120.300 0.107 0.000 2.242 207 Y HA -0.129 4.419 4.550 -0.003 0.000 0.291 207 Y C 2.375 178.370 175.900 0.159 0.000 1.137 207 Y CA 0.784 58.954 58.100 0.117 0.000 1.181 207 Y CB -0.623 37.912 38.460 0.125 0.000 0.989 207 Y HN -0.141 nan 8.280 nan 0.000 0.527 208 V N -0.973 119.142 119.914 0.334 0.000 2.255 208 V HA -0.311 3.807 4.120 -0.003 0.000 0.247 208 V C 2.562 178.814 176.094 0.264 0.000 1.051 208 V CA 2.178 64.713 62.300 0.392 0.000 1.018 208 V CB -1.101 30.842 31.823 0.201 0.000 0.641 208 V HN 0.439 nan 8.190 nan 0.000 0.445 209 S N -0.207 115.551 115.700 0.097 0.000 2.356 209 S HA -0.179 4.289 4.470 -0.003 0.000 0.223 209 S C 2.116 176.769 174.600 0.088 0.000 1.032 209 S CA 1.680 59.895 58.200 0.026 0.000 1.005 209 S CB -0.379 62.811 63.200 -0.016 0.000 0.867 209 S HN 0.609 nan 8.310 nan 0.000 0.449 210 A N 0.401 123.296 122.820 0.124 0.000 1.933 210 A HA 0.013 4.331 4.320 -0.003 0.000 0.218 210 A C 2.422 180.097 177.584 0.150 0.000 1.175 210 A CA 1.987 54.100 52.037 0.125 0.000 0.628 210 A CB -0.986 18.101 19.000 0.146 0.000 0.814 210 A HN 0.560 nan 8.150 nan 0.000 0.444 211 S N -0.567 115.268 115.700 0.224 0.000 2.406 211 S HA 0.109 4.577 4.470 -0.003 0.000 0.228 211 S C 2.272 177.045 174.600 0.288 0.000 1.020 211 S CA 0.865 59.185 58.200 0.201 0.000 0.965 211 S CB -0.297 62.971 63.200 0.112 0.000 0.798 211 S HN 0.759 nan 8.310 nan 0.000 0.488 212 A N 2.475 125.538 122.820 0.405 0.000 1.877 212 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 212 A C 2.138 179.811 177.584 0.148 0.000 1.186 212 A CA 1.110 53.342 52.037 0.325 0.000 0.620 212 A CB -0.431 18.613 19.000 0.073 0.000 0.822 212 A HN 0.396 nan 8.150 nan 0.000 0.443 213 R N -0.427 120.125 120.500 0.087 0.000 2.092 213 R HA -0.037 4.302 4.340 -0.003 0.000 0.231 213 R C 2.413 178.725 176.300 0.019 0.000 1.119 213 R CA 1.174 57.297 56.100 0.038 0.000 0.970 213 R CB -0.616 29.697 30.300 0.022 0.000 0.864 213 R HN 0.503 nan 8.270 nan 0.000 0.440 214 A N 1.641 124.476 122.820 0.024 0.000 1.933 214 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 214 A C 2.208 179.728 177.584 -0.107 0.000 1.175 214 A CA 1.113 53.127 52.037 -0.038 0.000 0.628 214 A CB -0.420 18.564 19.000 -0.027 0.000 0.814 214 A HN 0.159 nan 8.150 nan 0.000 0.444 215 I N -1.269 119.275 120.570 -0.043 0.000 2.252 215 I HA -0.182 3.986 4.170 -0.003 0.000 0.245 215 I C 2.299 178.384 176.117 -0.054 0.000 1.102 215 I CA 0.842 62.098 61.300 -0.074 0.000 1.385 215 I CB -0.191 37.897 38.000 0.147 0.000 1.064 215 I HN 0.256 nan 8.210 nan 0.000 0.414 216 L N 0.354 121.582 121.223 0.009 0.000 2.179 216 L HA -0.085 4.254 4.340 -0.003 0.000 0.208 216 L C 2.026 178.884 176.870 -0.021 0.000 1.096 216 L CA 1.846 56.694 54.840 0.014 0.000 0.779 216 L CB -0.441 41.639 42.059 0.035 0.000 0.922 216 L HN 0.186 nan 8.230 nan 0.000 0.443 217 E N -1.654 118.523 120.200 -0.039 0.000 2.473 217 E HA 0.036 4.384 4.350 -0.003 0.000 0.204 217 E C 1.077 177.632 176.600 -0.075 0.000 0.994 217 E CA 0.232 56.605 56.400 -0.045 0.000 0.945 217 E CB 0.465 30.148 29.700 -0.028 0.000 0.990 217 E HN 0.524 nan 8.360 nan 0.000 0.493 218 E N -0.306 119.818 120.200 -0.127 0.000 2.535 218 E HA 0.066 4.414 4.350 -0.003 0.000 0.216 218 E C 1.267 177.708 176.600 -0.265 0.000 0.845 218 E CA 0.074 56.376 56.400 -0.163 0.000 1.306 218 E CB 0.593 30.200 29.700 -0.154 0.000 1.291 218 E HN -0.035 nan 8.360 nan 0.000 0.635 219 Q N -0.133 119.427 119.800 -0.401 0.000 2.281 219 Q HA 0.185 4.523 4.340 -0.003 0.000 0.215 219 Q C 0.928 176.671 176.000 -0.428 0.000 0.867 219 Q CA 0.766 56.142 55.803 -0.711 0.000 0.940 219 Q CB 1.768 29.551 28.738 -1.592 0.000 1.111 219 Q HN 0.373 nan 8.270 nan 0.000 0.513 220 G N 0.346 109.041 108.800 -0.176 0.000 2.134 220 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.209 220 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.209 220 G C 0.606 175.545 174.900 0.065 0.000 0.993 220 G CA 0.158 45.246 45.100 -0.021 0.000 0.669 220 G HN 0.711 nan 8.290 nan 0.000 0.519 221 G N -0.938 107.892 108.800 0.050 0.000 2.601 221 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.252 221 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.252 221 G C 0.952 175.983 174.900 0.218 0.000 1.294 221 G CA 0.493 45.664 45.100 0.119 0.000 0.912 221 G HN 1.598 nan 8.290 nan 0.000 0.574 222 L N 0.600 121.932 121.223 0.181 0.000 2.081 222 L HA 0.126 4.464 4.340 -0.003 0.000 0.212 222 L C 3.293 180.270 176.870 0.179 0.000 1.080 222 L CA 3.421 58.372 54.840 0.185 0.000 0.754 222 L CB -1.116 41.027 42.059 0.141 0.000 0.893 222 L HN 1.533 nan 8.230 nan 0.000 0.433 223 A N -1.198 121.720 122.820 0.164 0.000 1.908 223 A HA -0.309 4.009 4.320 -0.003 0.000 0.218 223 A C 2.143 179.833 177.584 0.177 0.000 1.181 223 A CA 1.821 53.943 52.037 0.141 0.000 0.627 223 A CB -1.563 17.511 19.000 0.123 0.000 0.818 223 A HN 0.771 nan 8.150 nan 0.000 0.445 224 W N 0.170 121.489 121.300 0.031 0.000 2.342 224 W HA -0.161 4.498 4.660 -0.002 0.000 0.297 224 W C 1.678 178.210 176.519 0.022 0.000 1.213 224 W CA 1.888 59.247 57.345 0.024 0.000 1.251 224 W CB -0.305 29.169 29.460 0.022 0.000 1.136 224 W HN 0.293 nan 8.180 nan 0.000 0.526 225 L N 0.805 122.067 121.223 0.066 0.000 2.007 225 L HA -0.178 4.160 4.340 -0.003 0.000 0.205 225 L C 2.689 179.471 176.870 -0.145 0.000 1.073 225 L CA 2.059 56.800 54.840 -0.166 0.000 0.744 225 L CB -1.422 40.676 42.059 0.066 0.000 0.898 225 L HN -0.034 nan 8.230 nan 0.000 0.435 226 Q N -0.156 119.629 119.800 -0.025 0.000 2.077 226 Q HA -0.301 4.037 4.340 -0.003 0.000 0.206 226 Q C 2.101 178.073 176.000 -0.047 0.000 0.989 226 Q CA 2.025 57.818 55.803 -0.016 0.000 0.853 226 Q CB -0.824 27.932 28.738 0.029 0.000 0.907 226 Q HN 0.660 nan 8.270 nan 0.000 0.418 227 Q N 1.018 120.789 119.800 -0.048 0.000 2.368 227 Q HA -0.146 4.192 4.340 -0.003 0.000 0.210 227 Q C 1.868 177.805 176.000 -0.106 0.000 0.982 227 Q CA 0.866 56.636 55.803 -0.054 0.000 0.884 227 Q CB -0.223 28.501 28.738 -0.023 0.000 0.933 227 Q HN 0.464 nan 8.270 nan 0.000 0.460 228 L N 0.106 121.218 121.223 -0.186 0.000 2.362 228 L HA -0.102 4.236 4.340 -0.003 0.000 0.219 228 L C 2.596 179.399 176.870 -0.112 0.000 1.134 228 L CA 0.676 55.392 54.840 -0.206 0.000 0.807 228 L CB -0.271 41.591 42.059 -0.328 0.000 0.927 228 L HN 0.194 nan 8.230 nan 0.000 0.447 229 R N 0.298 120.751 120.500 -0.078 0.000 2.096 229 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 229 R C 2.372 178.654 176.300 -0.029 0.000 1.127 229 R CA 1.618 57.692 56.100 -0.042 0.000 0.968 229 R CB -0.260 30.026 30.300 -0.024 0.000 0.861 229 R HN 0.459 nan 8.270 nan 0.000 0.440 230 E N 0.745 120.926 120.200 -0.030 0.000 2.435 230 E HA 0.012 4.360 4.350 -0.003 0.000 0.195 230 E C 0.804 177.391 176.600 -0.021 0.000 1.029 230 E CA 0.474 56.862 56.400 -0.019 0.000 0.865 230 E CB 0.161 29.854 29.700 -0.013 0.000 0.833 230 E HN 0.198 nan 8.360 nan 0.000 0.510 231 S N 0.344 116.023 115.700 -0.036 0.000 2.632 231 S HA 0.395 4.863 4.470 -0.003 0.000 0.267 231 S C 0.692 175.284 174.600 -0.014 0.000 1.276 231 S CA 0.090 58.270 58.200 -0.035 0.000 0.998 231 S CB 1.002 64.161 63.200 -0.069 0.000 0.953 231 S HN 0.694 nan 8.310 nan 0.000 0.547 232 S N 2.747 118.445 115.700 -0.003 0.000 2.593 232 S HA 0.165 4.633 4.470 -0.003 0.000 0.269 232 S C 0.873 175.509 174.600 0.061 0.000 1.334 232 S CA -0.292 57.925 58.200 0.027 0.000 1.015 232 S CB 0.184 63.395 63.200 0.018 0.000 0.912 232 S HN 0.849 nan 8.310 nan 0.000 0.541 233 Y N 2.078 122.356 120.300 -0.036 0.000 2.081 233 Y HA -0.146 4.402 4.550 -0.003 0.000 0.280 233 Y C 2.012 177.910 175.900 -0.003 0.000 1.163 233 Y CA 2.510 60.594 58.100 -0.027 0.000 1.135 233 Y CB -0.984 37.452 38.460 -0.039 0.000 0.970 233 Y HN 0.837 nan 8.280 nan 0.000 0.498 234 E N 0.128 120.177 120.200 -0.250 0.000 2.077 234 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 234 E C 2.156 178.652 176.600 -0.174 0.000 0.989 234 E CA 1.578 57.779 56.400 -0.332 0.000 0.800 234 E CB -0.261 29.333 29.700 -0.177 0.000 0.746 234 E HN 0.504 nan 8.360 nan 0.000 0.452 235 E N 0.114 120.258 120.200 -0.094 0.000 2.072 235 E HA -0.038 4.310 4.350 -0.003 0.000 0.190 235 E C 1.874 178.431 176.600 -0.072 0.000 0.982 235 E CA 1.198 57.563 56.400 -0.059 0.000 0.803 235 E CB -0.316 29.361 29.700 -0.038 0.000 0.755 235 E HN 0.234 nan 8.360 nan 0.000 0.453 236 A N -0.333 122.442 122.820 -0.075 0.000 1.877 236 A HA -0.245 4.073 4.320 -0.003 0.000 0.216 236 A C 2.128 179.654 177.584 -0.097 0.000 1.186 236 A CA 2.084 54.062 52.037 -0.099 0.000 0.620 236 A CB -1.044 17.933 19.000 -0.039 0.000 0.822 236 A HN 0.509 nan 8.150 nan 0.000 0.443 237 H N -0.323 118.633 119.070 -0.190 0.000 2.319 237 H HA -0.123 4.431 4.556 -0.004 0.000 0.299 237 H C 2.144 177.391 175.328 -0.135 0.000 1.092 237 H CA 2.223 58.155 56.048 -0.193 0.000 1.302 237 H CB -0.028 29.502 29.762 -0.386 0.000 1.373 237 H HN 0.430 nan 8.280 nan 0.000 0.497 238 K N -0.030 120.372 120.400 0.002 0.000 2.032 238 K HA -0.159 4.159 4.320 -0.003 0.000 0.209 238 K C 2.294 178.894 176.600 -0.001 0.000 1.048 238 K CA 1.102 57.394 56.287 0.009 0.000 0.927 238 K CB -0.314 32.192 32.500 0.009 0.000 0.712 238 K HN 0.377 nan 8.250 nan 0.000 0.441 239 A N 1.577 124.397 122.820 0.000 0.000 1.858 239 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 239 A C 2.192 179.851 177.584 0.125 0.000 1.190 239 A CA 1.411 53.510 52.037 0.103 0.000 0.617 239 A CB -0.746 18.236 19.000 -0.030 0.000 0.827 239 A HN 0.328 nan 8.150 nan 0.000 0.443 240 L N -0.720 120.464 121.223 -0.065 0.000 2.129 240 L HA -0.275 4.063 4.340 -0.003 0.000 0.212 240 L C 2.535 179.376 176.870 -0.047 0.000 1.087 240 L CA 1.173 55.974 54.840 -0.065 0.000 0.757 240 L CB -0.681 41.264 42.059 -0.191 0.000 0.896 240 L HN 0.493 nan 8.230 nan 0.000 0.434 241 C N 0.072 119.309 119.300 -0.105 0.000 2.437 241 C HA -0.086 4.372 4.460 -0.003 0.000 0.283 241 C C 2.620 177.597 174.990 -0.023 0.000 1.424 241 C CA 0.432 59.394 59.018 -0.094 0.000 1.782 241 C CB -0.983 26.692 27.740 -0.107 0.000 1.833 241 C HN 0.586 nan 8.230 nan 0.000 0.532 242 I N -1.103 119.488 120.570 0.035 0.000 2.439 242 I HA 0.034 4.202 4.170 -0.003 0.000 0.251 242 I C 0.673 176.800 176.117 0.017 0.000 1.139 242 I CA 0.811 62.130 61.300 0.032 0.000 1.438 242 I CB -0.566 37.466 38.000 0.052 0.000 1.085 242 I HN 0.082 nan 8.210 nan 0.000 0.427 243 L N 3.782 125.028 121.223 0.037 0.000 2.490 243 L HA 0.177 4.515 4.340 -0.003 0.000 0.274 243 L C -1.981 174.878 176.870 -0.019 0.000 1.201 243 L CA -1.526 53.324 54.840 0.018 0.000 0.869 243 L CB -0.469 41.611 42.059 0.034 0.000 1.123 243 L HN 0.048 nan 8.230 nan 0.000 0.484 244 P HA 0.077 nan 4.420 nan 0.000 0.271 244 P C 0.682 177.891 177.300 -0.152 0.000 1.226 244 P CA 0.448 63.565 63.100 0.029 0.000 0.765 244 P CB 1.332 33.150 31.700 0.196 0.000 0.835 245 G N 1.947 110.375 108.800 -0.619 0.000 2.194 245 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.236 245 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.236 245 G C -0.210 174.423 174.900 -0.445 0.000 0.987 245 G CA -0.175 44.253 45.100 -1.120 0.000 0.635 245 G HN 0.524 nan 8.290 nan 0.000 0.520 246 V N 1.467 121.223 119.914 -0.264 0.000 2.334 246 V HA 0.760 4.878 4.120 -0.003 0.000 0.281 246 V C 0.927 176.936 176.094 -0.141 0.000 1.016 246 V CA 0.163 62.364 62.300 -0.165 0.000 0.832 246 V CB 0.995 32.739 31.823 -0.131 0.000 0.999 246 V HN 0.732 nan 8.190 nan 0.000 0.439 247 G N 2.677 111.408 108.800 -0.114 0.000 2.887 247 G HA2 0.434 4.392 3.960 -0.003 0.000 0.277 247 G HA3 0.434 4.392 3.960 -0.003 0.000 0.277 247 G C 0.904 175.763 174.900 -0.069 0.000 1.346 247 G CA 0.273 45.326 45.100 -0.079 0.000 1.058 247 G HN 0.503 nan 8.290 nan 0.000 0.535 248 T N 0.027 114.591 114.554 0.017 0.000 2.653 248 T HA -0.219 4.129 4.350 -0.003 0.000 0.268 248 T C 2.323 177.106 174.700 0.139 0.000 1.035 248 T CA 2.049 64.245 62.100 0.159 0.000 1.154 248 T CB -0.211 68.760 68.868 0.171 0.000 0.862 248 T HN 0.446 nan 8.240 nan 0.000 0.441 249 K N 1.250 121.687 120.400 0.062 0.000 1.991 249 K HA -0.049 4.269 4.320 -0.003 0.000 0.212 249 K C 2.135 178.734 176.600 -0.001 0.000 1.049 249 K CA 1.493 57.803 56.287 0.038 0.000 0.932 249 K CB -1.045 31.477 32.500 0.036 0.000 0.717 249 K HN 0.218 nan 8.250 nan 0.000 0.441 250 V N 1.166 121.073 119.914 -0.011 0.000 2.407 250 V HA -0.223 3.895 4.120 -0.003 0.000 0.248 250 V C 2.402 178.435 176.094 -0.101 0.000 1.055 250 V CA 1.969 64.252 62.300 -0.027 0.000 1.049 250 V CB -0.971 30.854 31.823 0.003 0.000 0.662 250 V HN 0.523 nan 8.190 nan 0.000 0.455 251 A N -0.412 122.323 122.820 -0.142 0.000 1.933 251 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 251 A C 2.047 179.580 177.584 -0.085 0.000 1.175 251 A CA 1.909 53.797 52.037 -0.248 0.000 0.628 251 A CB -0.503 18.096 19.000 -0.668 0.000 0.814 251 A HN 0.524 nan 8.150 nan 0.000 0.444 252 D N -0.456 119.981 120.400 0.063 0.000 2.097 252 D HA -0.105 4.533 4.640 -0.003 0.000 0.197 252 D C 2.083 178.352 176.300 -0.050 0.000 0.984 252 D CA 1.321 55.410 54.000 0.149 0.000 0.826 252 D CB -0.535 40.353 40.800 0.146 0.000 0.973 252 D HN 0.420 nan 8.370 nan 0.000 0.460 253 C N 0.760 119.947 119.300 -0.190 0.000 2.398 253 C HA -0.127 4.331 4.460 -0.003 0.000 0.276 253 C C 2.873 177.624 174.990 -0.398 0.000 1.222 253 C CA 0.221 58.977 59.018 -0.436 0.000 1.746 253 C CB -1.001 26.234 27.740 -0.842 0.000 2.039 253 C HN 0.349 nan 8.230 nan 0.000 0.470 254 I N -0.143 120.261 120.570 -0.276 0.000 2.179 254 I HA -0.235 3.933 4.170 -0.003 0.000 0.242 254 I C 2.614 178.667 176.117 -0.105 0.000 1.088 254 I CA 1.432 62.631 61.300 -0.168 0.000 1.357 254 I CB -0.618 37.311 38.000 -0.119 0.000 1.051 254 I HN 0.390 nan 8.210 nan 0.000 0.409 255 C N 0.387 119.657 119.300 -0.049 0.000 2.413 255 C HA -0.169 4.289 4.460 -0.003 0.000 0.276 255 C C 2.787 177.758 174.990 -0.032 0.000 1.248 255 C CA 0.720 59.750 59.018 0.021 0.000 1.742 255 C CB -0.936 26.931 27.740 0.213 0.000 2.017 255 C HN 0.514 nan 8.230 nan 0.000 0.481 256 L N 0.225 121.402 121.223 -0.076 0.000 2.027 256 L HA -0.036 4.302 4.340 -0.003 0.000 0.206 256 L C 2.230 179.036 176.870 -0.106 0.000 1.074 256 L CA 2.064 56.846 54.840 -0.097 0.000 0.745 256 L CB -0.517 41.465 42.059 -0.129 0.000 0.898 256 L HN 0.291 nan 8.230 nan 0.000 0.433 257 M N -1.812 117.697 119.600 -0.152 0.000 2.476 257 M HA 0.156 4.634 4.480 -0.003 0.000 0.262 257 M C 1.619 177.864 176.300 -0.092 0.000 1.111 257 M CA 0.990 56.200 55.300 -0.150 0.000 1.127 257 M CB 0.086 32.581 32.600 -0.175 0.000 1.376 257 M HN 0.398 nan 8.290 nan 0.000 0.465 258 A N -0.728 122.052 122.820 -0.067 0.000 2.377 258 A HA 0.360 4.678 4.320 -0.003 0.000 0.209 258 A C 1.277 178.844 177.584 -0.028 0.000 1.359 258 A CA -0.180 51.835 52.037 -0.036 0.000 1.026 258 A CB 0.322 19.308 19.000 -0.023 0.000 1.224 258 A HN 0.346 nan 8.150 nan 0.000 0.528 259 L N 0.326 121.529 121.223 -0.034 0.000 2.818 259 L HA 0.208 4.547 4.340 -0.003 0.000 0.243 259 L C -0.603 176.258 176.870 -0.015 0.000 1.185 259 L CA -0.194 54.628 54.840 -0.029 0.000 0.988 259 L CB -0.026 42.009 42.059 -0.039 0.000 1.292 259 L HN 0.164 nan 8.230 nan 0.000 0.519 260 D N 1.020 121.417 120.400 -0.005 0.000 2.723 260 D HA -0.149 4.489 4.640 -0.003 0.000 0.236 260 D C 0.019 176.296 176.300 -0.039 0.000 1.138 260 D CA 0.866 54.867 54.000 0.001 0.000 0.676 260 D CB -0.660 40.140 40.800 0.001 0.000 1.069 260 D HN 0.220 nan 8.370 nan 0.000 0.430 261 K N 0.249 120.617 120.400 -0.054 0.000 2.459 261 K HA 0.202 4.520 4.320 -0.003 0.000 0.218 261 K C -1.611 174.869 176.600 -0.200 0.000 1.067 261 K CA -1.486 54.714 56.287 -0.144 0.000 1.045 261 K CB 1.551 33.987 32.500 -0.105 0.000 1.623 261 K HN 0.080 nan 8.250 nan 0.000 0.509 262 P HA -0.192 nan 4.420 nan 0.000 0.225 262 P C 0.918 178.107 177.300 -0.184 0.000 1.148 262 P CA 1.063 64.067 63.100 -0.160 0.000 0.779 262 P CB 0.421 31.660 31.700 -0.769 0.000 0.780 263 Q N -0.258 119.345 119.800 -0.329 0.000 2.451 263 Q HA 0.110 4.448 4.340 -0.003 0.000 0.206 263 Q C 0.701 176.466 176.000 -0.393 0.000 0.947 263 Q CA 0.178 55.809 55.803 -0.288 0.000 0.937 263 Q CB -0.606 27.958 28.738 -0.290 0.000 1.025 263 Q HN 0.043 nan 8.270 nan 0.000 0.511 264 A N 1.408 123.904 122.820 -0.540 0.000 2.454 264 A HA 0.439 4.757 4.320 -0.003 0.000 0.260 264 A C -0.381 177.110 177.584 -0.154 0.000 1.106 264 A CA -0.361 51.400 52.037 -0.459 0.000 0.780 264 A CB 0.620 19.410 19.000 -0.350 0.000 1.044 264 A HN 0.147 nan 8.150 nan 0.000 0.498 265 V N 5.810 125.673 119.914 -0.085 0.000 2.376 265 V HA 0.300 4.418 4.120 -0.003 0.000 0.287 265 V C -2.484 173.552 176.094 -0.098 0.000 1.015 265 V CA -1.354 60.893 62.300 -0.089 0.000 0.834 265 V CB 1.627 33.408 31.823 -0.069 0.000 1.001 265 V HN 0.773 nan 8.190 nan 0.000 0.428 266 P HA 0.217 nan 4.420 nan 0.000 0.273 266 P C -0.270 176.944 177.300 -0.144 0.000 1.428 266 P CA -0.044 62.994 63.100 -0.103 0.000 0.995 266 P CB 0.563 32.191 31.700 -0.120 0.000 1.286 267 V N 4.390 124.251 119.914 -0.088 0.000 2.555 267 V HA 0.276 4.394 4.120 -0.003 0.000 0.286 267 V C 0.577 176.695 176.094 0.040 0.000 1.044 267 V CA 0.425 62.692 62.300 -0.055 0.000 1.026 267 V CB 0.652 32.475 31.823 0.000 0.000 0.981 267 V HN 0.600 nan 8.190 nan 0.000 0.480 268 D N 2.585 123.039 120.400 0.090 0.000 2.643 268 D HA 0.298 4.936 4.640 -0.003 0.000 0.283 268 D C 0.436 176.851 176.300 0.191 0.000 1.242 268 D CA -0.732 53.324 54.000 0.094 0.000 0.863 268 D CB 1.446 42.259 40.800 0.022 0.000 1.382 268 D HN 0.019 nan 8.370 nan 0.000 0.444 269 V N 0.197 120.135 119.914 0.040 0.000 2.453 269 V HA -0.265 3.853 4.120 -0.003 0.000 0.252 269 V C 1.944 178.211 176.094 0.289 0.000 1.068 269 V CA 1.856 64.196 62.300 0.068 0.000 1.070 269 V CB -1.039 30.742 31.823 -0.070 0.000 0.664 269 V HN 0.580 nan 8.190 nan 0.000 0.461 270 H N -1.057 118.193 119.070 0.300 0.000 2.353 270 H HA -0.108 4.446 4.556 -0.003 0.000 0.300 270 H C 2.187 177.794 175.328 0.466 0.000 1.090 270 H CA 1.953 58.238 56.048 0.394 0.000 1.327 270 H CB -0.410 29.620 29.762 0.448 0.000 1.383 270 H HN 0.387 nan 8.280 nan 0.000 0.508 271 M N -0.607 119.285 119.600 0.488 0.000 2.159 271 M HA -0.193 4.285 4.480 -0.003 0.000 0.263 271 M C 1.851 178.357 176.300 0.343 0.000 1.063 271 M CA 1.520 57.005 55.300 0.308 0.000 1.110 271 M CB -0.111 32.381 32.600 -0.179 0.000 1.374 271 M HN 0.165 nan 8.290 nan 0.000 0.411 272 W N -0.190 121.222 121.300 0.186 0.000 2.355 272 W HA -0.221 4.437 4.660 -0.003 0.000 0.309 272 W C 2.589 179.284 176.519 0.293 0.000 1.206 272 W CA 2.163 59.628 57.345 0.200 0.000 1.284 272 W CB -1.167 28.405 29.460 0.187 0.000 1.145 272 W HN 0.414 nan 8.180 nan 0.000 0.502 273 H N -0.141 119.212 119.070 0.471 0.000 2.321 273 H HA -0.226 4.328 4.556 -0.003 0.000 0.295 273 H C 2.015 177.537 175.328 0.322 0.000 1.102 273 H CA 2.368 58.630 56.048 0.356 0.000 1.266 273 H CB -0.257 29.697 29.762 0.320 0.000 1.363 273 H HN 0.110 nan 8.280 nan 0.000 0.492 274 I N 0.654 121.368 120.570 0.241 0.000 2.202 274 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 274 I C 3.045 179.360 176.117 0.329 0.000 1.091 274 I CA 0.875 62.296 61.300 0.202 0.000 1.368 274 I CB -0.505 37.735 38.000 0.399 0.000 1.058 274 I HN 0.320 nan 8.210 nan 0.000 0.410 275 A N 0.371 123.415 122.820 0.373 0.000 1.908 275 A HA -0.274 4.044 4.320 -0.003 0.000 0.218 275 A C 2.245 180.004 177.584 0.291 0.000 1.181 275 A CA 1.753 53.983 52.037 0.322 0.000 0.627 275 A CB -0.639 18.264 19.000 -0.162 0.000 0.818 275 A HN 0.480 nan 8.150 nan 0.000 0.445 276 Q N -1.351 118.602 119.800 0.256 0.000 2.083 276 Q HA -0.107 4.231 4.340 -0.003 0.000 0.198 276 Q C 2.429 178.506 176.000 0.128 0.000 0.969 276 Q CA 1.422 57.358 55.803 0.221 0.000 0.838 276 Q CB -0.152 28.756 28.738 0.282 0.000 0.900 276 Q HN 0.684 nan 8.270 nan 0.000 0.436 277 R N 0.525 121.065 120.500 0.066 0.000 2.073 277 R HA -0.113 4.225 4.340 -0.003 0.000 0.229 277 R C 0.656 176.900 176.300 -0.095 0.000 1.120 277 R CA 1.511 57.596 56.100 -0.026 0.000 0.967 277 R CB 0.260 30.468 30.300 -0.153 0.000 0.862 277 R HN 0.216 nan 8.270 nan 0.000 0.436 278 D N -1.229 119.088 120.400 -0.139 0.000 2.360 278 D HA -0.012 4.626 4.640 -0.003 0.000 0.210 278 D C 0.235 176.123 176.300 -0.686 0.000 1.047 278 D CA 0.645 54.336 54.000 -0.515 0.000 0.854 278 D CB 0.470 40.770 40.800 -0.834 0.000 0.936 278 D HN 0.335 nan 8.370 nan 0.000 0.514 279 Y N -0.376 119.916 120.300 -0.013 0.000 2.666 279 Y HA 0.129 4.677 4.550 -0.003 0.000 0.260 279 Y C 0.623 176.547 175.900 0.040 0.000 1.089 279 Y CA -0.341 57.799 58.100 0.065 0.000 1.246 279 Y CB 0.555 39.126 38.460 0.185 0.000 1.353 279 Y HN -0.278 nan 8.280 nan 0.000 0.558 280 S N 0.260 116.034 115.700 0.123 0.000 3.641 280 S HA -0.268 4.200 4.470 -0.003 0.000 0.346 280 S C -0.112 174.511 174.600 0.038 0.000 1.074 280 S CA 0.631 58.861 58.200 0.050 0.000 1.026 280 S CB -1.537 61.662 63.200 -0.001 0.000 0.908 280 S HN 0.611 nan 8.310 nan 0.000 0.479 281 W N 2.792 124.007 121.300 -0.141 0.000 2.202 281 W HA 0.537 5.195 4.660 -0.003 0.000 0.332 281 W C 0.527 176.946 176.519 -0.167 0.000 1.263 281 W CA 0.538 57.683 57.345 -0.334 0.000 1.223 281 W CB 0.366 29.380 29.460 -0.743 0.000 1.128 281 W HN 0.516 nan 8.180 nan 0.000 0.573 282 H N 2.758 120.907 119.070 -1.533 0.000 3.046 282 H HA 0.548 5.102 4.556 -0.003 0.000 0.361 282 H C -2.759 171.453 175.328 -1.860 0.000 1.235 282 H CA -2.683 52.552 56.048 -1.354 0.000 1.146 282 H CB 1.306 30.717 29.762 -0.585 0.000 1.859 282 H HN 0.089 nan 8.280 nan 0.000 0.548 283 P HA 0.081 nan 4.420 nan 0.000 0.268 283 P C -0.022 176.853 177.300 -0.710 0.000 1.205 283 P CA 0.066 62.647 63.100 -0.864 0.000 0.771 283 P CB 1.311 32.842 31.700 -0.282 0.000 0.858 284 T N -0.088 114.175 114.554 -0.484 0.000 3.114 284 T HA 0.057 4.405 4.350 -0.003 0.000 0.240 284 T C 1.930 176.522 174.700 -0.181 0.000 0.983 284 T CA 1.488 63.376 62.100 -0.354 0.000 1.151 284 T CB -0.971 67.725 68.868 -0.288 0.000 0.974 284 T HN 0.455 nan 8.240 nan 0.000 0.442 285 T N 2.137 116.621 114.554 -0.117 0.000 2.571 285 T HA 0.371 4.719 4.350 -0.003 0.000 0.255 285 T C 1.396 176.069 174.700 -0.045 0.000 1.100 285 T CA 1.491 63.555 62.100 -0.061 0.000 1.199 285 T CB -1.293 67.558 68.868 -0.029 0.000 0.870 285 T HN 0.553 nan 8.240 nan 0.000 0.399 286 S N 0.677 116.365 115.700 -0.019 0.000 2.563 286 S HA 0.465 4.933 4.470 -0.003 0.000 0.284 286 S C 1.603 176.196 174.600 -0.011 0.000 1.331 286 S CA 0.712 58.913 58.200 0.002 0.000 1.047 286 S CB -0.414 62.812 63.200 0.042 0.000 0.859 286 S HN 0.994 nan 8.310 nan 0.000 0.514 287 Q N 1.612 121.410 119.800 -0.004 0.000 1.965 287 Q HA 0.457 4.795 4.340 -0.003 0.000 0.200 287 Q C 1.604 177.606 176.000 0.004 0.000 0.981 287 Q CA 1.660 57.459 55.803 -0.008 0.000 0.834 287 Q CB -1.552 27.183 28.738 -0.005 0.000 0.900 287 Q HN 2.308 nan 8.270 nan 0.000 0.426 288 A N 0.522 123.352 122.820 0.017 0.000 2.616 288 A HA 0.402 4.720 4.320 -0.003 0.000 0.234 288 A C 1.239 178.855 177.584 0.054 0.000 1.024 288 A CA 1.089 53.142 52.037 0.026 0.000 0.758 288 A CB -0.402 18.614 19.000 0.026 0.000 0.939 288 A HN 1.192 nan 8.150 nan 0.000 0.510 289 K N 2.010 122.441 120.400 0.051 0.000 2.372 289 K HA 0.466 4.784 4.320 -0.003 0.000 0.200 289 K C 0.737 177.429 176.600 0.153 0.000 1.022 289 K CA 0.917 57.261 56.287 0.095 0.000 1.125 289 K CB -0.039 32.498 32.500 0.062 0.000 0.855 289 K HN 1.611 nan 8.250 nan 0.000 0.524 290 G N 0.284 109.104 108.800 0.034 0.000 3.013 290 G HA2 0.597 4.555 3.960 -0.003 0.000 0.278 290 G HA3 0.597 4.555 3.960 -0.003 0.000 0.278 290 G C -3.096 171.508 174.900 -0.494 0.000 1.353 290 G CA -1.811 43.147 45.100 -0.238 0.000 1.043 290 G HN 0.050 nan 8.290 nan 0.000 0.523 291 P HA 0.257 nan 4.420 nan 0.000 0.267 291 P C -0.288 176.887 177.300 -0.210 0.000 1.205 291 P CA 0.230 62.871 63.100 -0.765 0.000 0.765 291 P CB 1.201 32.361 31.700 -0.901 0.000 0.828 292 S N 2.343 118.050 115.700 0.012 0.000 2.615 292 S HA 0.465 4.933 4.470 -0.003 0.000 0.268 292 S C -2.580 172.074 174.600 0.090 0.000 1.146 292 S CA -1.312 56.909 58.200 0.034 0.000 0.818 292 S CB 1.187 64.409 63.200 0.038 0.000 1.111 292 S HN 0.006 nan 8.310 nan 0.000 0.465 293 P HA -0.030 nan 4.420 nan 0.000 0.215 293 P C 2.113 179.456 177.300 0.073 0.000 1.153 293 P CA 2.966 66.102 63.100 0.060 0.000 0.853 293 P CB -0.203 31.519 31.700 0.036 0.000 0.788 294 Q N -0.442 119.401 119.800 0.072 0.000 2.046 294 Q HA -0.167 4.171 4.340 -0.003 0.000 0.200 294 Q C 2.167 178.238 176.000 0.117 0.000 0.975 294 Q CA 2.525 58.370 55.803 0.071 0.000 0.836 294 Q CB -2.413 26.356 28.738 0.051 0.000 0.896 294 Q HN 0.455 nan 8.270 nan 0.000 0.428 295 T N -1.002 113.668 114.554 0.194 0.000 2.821 295 T HA -0.158 4.190 4.350 -0.003 0.000 0.267 295 T C 1.669 176.581 174.700 0.354 0.000 1.046 295 T CA 1.198 63.497 62.100 0.333 0.000 1.139 295 T CB -0.364 68.837 68.868 0.555 0.000 0.871 295 T HN 0.527 nan 8.240 nan 0.000 0.454 296 N N 1.145 120.044 118.700 0.332 0.000 2.166 296 N HA -0.084 4.654 4.740 -0.003 0.000 0.186 296 N C 1.992 177.537 175.510 0.058 0.000 1.019 296 N CA 1.239 54.434 53.050 0.241 0.000 0.856 296 N CB -0.546 38.073 38.487 0.221 0.000 0.993 296 N HN 0.457 nan 8.380 nan 0.000 0.426 297 K N 1.335 121.769 120.400 0.057 0.000 2.097 297 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 297 K C 1.801 178.389 176.600 -0.020 0.000 1.049 297 K CA 1.193 57.481 56.287 0.002 0.000 0.933 297 K CB -0.248 32.255 32.500 0.005 0.000 0.717 297 K HN 0.438 nan 8.250 nan 0.000 0.442 298 E N -0.134 120.080 120.200 0.023 0.000 2.015 298 E HA -0.146 4.202 4.350 -0.003 0.000 0.191 298 E C 2.124 178.648 176.600 -0.126 0.000 0.991 298 E CA 1.410 57.832 56.400 0.037 0.000 0.802 298 E CB -0.331 29.486 29.700 0.196 0.000 0.759 298 E HN 0.215 nan 8.360 nan 0.000 0.447 299 L N 1.266 122.251 121.223 -0.396 0.000 2.021 299 L HA -0.185 4.153 4.340 -0.003 0.000 0.215 299 L C 2.250 178.769 176.870 -0.585 0.000 1.074 299 L CA 2.440 56.639 54.840 -1.068 0.000 0.760 299 L CB -1.172 40.140 42.059 -1.246 0.000 0.889 299 L HN 0.176 nan 8.230 nan 0.000 0.433 300 G N -1.270 107.358 108.800 -0.287 0.000 2.469 300 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.219 300 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.219 300 G C 1.439 176.260 174.900 -0.131 0.000 1.150 300 G CA 1.174 46.187 45.100 -0.145 0.000 0.763 300 G HN 0.615 nan 8.290 nan 0.000 0.561 301 N N -0.609 118.015 118.700 -0.127 0.000 2.270 301 N HA -0.040 4.698 4.740 -0.003 0.000 0.181 301 N C 1.839 177.251 175.510 -0.164 0.000 1.016 301 N CA 0.694 53.684 53.050 -0.100 0.000 0.870 301 N CB -0.201 38.255 38.487 -0.052 0.000 0.979 301 N HN 0.325 nan 8.380 nan 0.000 0.431 302 F N 1.175 120.874 119.950 -0.419 0.000 2.069 302 F HA -0.158 4.368 4.527 -0.003 0.000 0.298 302 F C 1.542 176.943 175.800 -0.665 0.000 1.113 302 F CA 1.554 59.210 58.000 -0.574 0.000 1.214 302 F CB -0.506 37.929 39.000 -0.941 0.000 0.978 302 F HN -0.029 nan 8.300 nan 0.000 0.474 303 F N -0.161 119.405 119.950 -0.640 0.000 2.293 303 F HA -0.069 4.456 4.527 -0.003 0.000 0.300 303 F C 2.642 178.095 175.800 -0.578 0.000 1.086 303 F CA 0.902 58.351 58.000 -0.918 0.000 1.375 303 F CB -0.424 38.148 39.000 -0.714 0.000 1.045 303 F HN -0.132 nan 8.300 nan 0.000 0.516 304 R N -0.242 120.155 120.500 -0.173 0.000 2.073 304 R HA -0.136 4.202 4.340 -0.003 0.000 0.229 304 R C 2.567 178.795 176.300 -0.120 0.000 1.120 304 R CA 1.303 57.359 56.100 -0.073 0.000 0.967 304 R CB -0.382 29.887 30.300 -0.052 0.000 0.862 304 R HN 0.125 nan 8.270 nan 0.000 0.436 305 S N 0.253 115.816 115.700 -0.228 0.000 2.383 305 S HA -0.111 4.357 4.470 -0.003 0.000 0.227 305 S C 1.804 176.235 174.600 -0.282 0.000 1.026 305 S CA 0.932 59.002 58.200 -0.218 0.000 0.981 305 S CB -0.135 62.924 63.200 -0.234 0.000 0.818 305 S HN 0.280 nan 8.310 nan 0.000 0.472 306 L N 0.485 121.388 121.223 -0.534 0.000 2.007 306 L HA 0.145 4.483 4.340 -0.003 0.000 0.205 306 L C 1.947 178.658 176.870 -0.265 0.000 1.073 306 L CA 1.792 56.279 54.840 -0.588 0.000 0.744 306 L CB -0.830 40.544 42.059 -1.142 0.000 0.898 306 L HN 0.454 nan 8.230 nan 0.000 0.435 307 W N 0.058 121.298 121.300 -0.100 0.000 2.812 307 W HA 0.516 5.174 4.660 -0.003 0.000 0.263 307 W C 1.268 177.923 176.519 0.227 0.000 1.284 307 W CA 0.810 58.158 57.345 0.004 0.000 1.430 307 W CB -1.336 27.986 29.460 -0.229 0.000 1.088 307 W HN 0.375 nan 8.180 nan 0.000 0.623 308 G N 0.254 109.246 108.800 0.321 0.000 2.548 308 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.208 308 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.208 308 G C -1.862 173.181 174.900 0.239 0.000 1.308 308 G CA -0.397 44.872 45.100 0.282 0.000 0.924 308 G HN -0.166 nan 8.290 nan 0.000 0.540 309 P HA -0.051 nan 4.420 nan 0.000 0.218 309 P C 0.726 178.057 177.300 0.052 0.000 1.146 309 P CA 1.626 64.786 63.100 0.101 0.000 0.820 309 P CB -0.100 31.671 31.700 0.119 0.000 0.778 310 Y N -2.002 118.377 120.300 0.133 0.000 2.756 310 Y HA 0.462 5.010 4.550 -0.004 0.000 0.300 310 Y C 1.889 177.934 175.900 0.241 0.000 1.113 310 Y CA -0.660 57.543 58.100 0.173 0.000 1.291 310 Y CB -0.934 37.640 38.460 0.191 0.000 1.175 310 Y HN -0.106 nan 8.280 nan 0.000 0.534 311 A N 0.104 123.090 122.820 0.277 0.000 1.986 311 A HA -0.197 4.121 4.320 -0.003 0.000 0.220 311 A C 2.539 180.218 177.584 0.159 0.000 1.171 311 A CA 2.080 54.280 52.037 0.271 0.000 0.640 311 A CB -1.017 18.141 19.000 0.263 0.000 0.811 311 A HN 0.578 nan 8.150 nan 0.000 0.451 312 G N -1.707 107.177 108.800 0.140 0.000 2.402 312 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.216 312 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.216 312 G C 1.285 176.263 174.900 0.129 0.000 1.162 312 G CA 0.955 46.122 45.100 0.112 0.000 0.777 312 G HN 0.608 nan 8.290 nan 0.000 0.539 313 W N 1.173 122.445 121.300 -0.046 0.000 2.358 313 W HA 0.151 4.810 4.660 -0.002 0.000 0.303 313 W C 3.013 179.251 176.519 -0.470 0.000 1.208 313 W CA 1.202 58.536 57.345 -0.018 0.000 1.274 313 W CB -0.741 28.964 29.460 0.409 0.000 1.138 313 W HN 0.277 nan 8.180 nan 0.000 0.515 314 A N -0.564 121.673 122.820 -0.971 0.000 1.908 314 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 314 A C 1.906 178.802 177.584 -1.147 0.000 1.181 314 A CA 1.637 52.489 52.037 -1.974 0.000 0.627 314 A CB -1.335 15.764 19.000 -3.167 0.000 0.818 314 A HN 0.284 nan 8.150 nan 0.000 0.445 315 F N 0.997 120.455 119.950 -0.819 0.000 2.171 315 F HA -0.041 4.484 4.527 -0.004 0.000 0.300 315 F C 2.486 178.140 175.800 -0.243 0.000 1.090 315 F CA 0.798 58.525 58.000 -0.455 0.000 1.293 315 F CB -0.443 38.414 39.000 -0.239 0.000 1.013 315 F HN 0.255 nan 8.300 nan 0.000 0.486 316 A N -0.204 122.452 122.820 -0.274 0.000 1.948 316 A HA -0.175 4.143 4.320 -0.003 0.000 0.220 316 A C 2.334 179.782 177.584 -0.227 0.000 1.177 316 A CA 2.134 54.063 52.037 -0.181 0.000 0.636 316 A CB -1.398 17.526 19.000 -0.127 0.000 0.815 316 A HN 0.261 nan 8.150 nan 0.000 0.449 317 V N 0.236 119.988 119.914 -0.270 0.000 2.261 317 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 317 V C 2.565 178.408 176.094 -0.419 0.000 1.047 317 V CA 1.986 64.136 62.300 -0.251 0.000 1.015 317 V CB -0.837 30.853 31.823 -0.222 0.000 0.642 317 V HN 0.583 nan 8.190 nan 0.000 0.446 318 L N -1.142 119.774 121.223 -0.511 0.000 2.083 318 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 318 L C 2.453 179.019 176.870 -0.506 0.000 1.083 318 L CA 1.791 56.339 54.840 -0.487 0.000 0.752 318 L CB -0.730 41.124 42.059 -0.342 0.000 0.899 318 L HN 0.361 nan 8.230 nan 0.000 0.433 319 F N 0.394 119.836 119.950 -0.847 0.000 2.250 319 F HA -0.242 4.283 4.527 -0.004 0.000 0.301 319 F C 2.730 178.301 175.800 -0.382 0.000 1.077 319 F CA 1.595 59.221 58.000 -0.623 0.000 1.348 319 F CB -0.229 38.411 39.000 -0.599 0.000 1.040 319 F HN -0.030 nan 8.300 nan 0.000 0.509 320 S N -0.430 114.993 115.700 -0.461 0.000 2.406 320 S HA 0.070 4.538 4.470 -0.003 0.000 0.224 320 S C 2.287 176.461 174.600 -0.710 0.000 1.030 320 S CA 0.705 58.623 58.200 -0.470 0.000 0.958 320 S CB -0.600 62.460 63.200 -0.232 0.000 0.811 320 S HN 0.398 nan 8.310 nan 0.000 0.489 321 A N 0.681 122.870 122.820 -1.052 0.000 2.019 321 A HA -0.079 4.239 4.320 -0.003 0.000 0.219 321 A C 1.677 178.755 177.584 -0.844 0.000 1.164 321 A CA 1.846 52.820 52.037 -1.771 0.000 0.644 321 A CB -0.724 17.515 19.000 -1.268 0.000 0.805 321 A HN 0.574 nan 8.150 nan 0.000 0.449 322 D N -0.940 119.146 120.400 -0.523 0.000 2.319 322 D HA 0.339 4.977 4.640 -0.003 0.000 0.230 322 D C 0.309 176.446 176.300 -0.273 0.000 1.094 322 D CA 0.002 53.833 54.000 -0.282 0.000 0.856 322 D CB -0.431 40.266 40.800 -0.173 0.000 0.915 322 D HN 0.401 nan 8.370 nan 0.000 0.517 323 L N 0.000 121.024 121.223 -0.331 0.000 2.949 323 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 323 L CA 0.000 54.703 54.840 -0.228 0.000 0.813 323 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502