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 3lsv_1_E DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIFFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.188 176.094 0.157 0.000 1.182 5 V CA 0.000 62.382 62.300 0.136 0.000 1.235 5 V CB 0.000 31.920 31.823 0.162 0.000 1.184 6 S N 3.755 119.514 115.700 0.098 0.000 2.578 6 S HA 0.853 5.322 4.470 -0.001 0.000 0.272 6 S C -3.305 170.993 174.600 -0.503 0.000 1.145 6 S CA -0.927 57.256 58.200 -0.029 0.000 0.835 6 S CB 1.884 65.061 63.200 -0.039 0.000 1.104 6 S HN 1.056 nan 8.310 nan 0.000 0.458 7 P HA 0.174 nan 4.420 nan 0.000 0.266 7 P C -2.635 174.189 177.300 -0.794 0.000 1.180 7 P CA -0.413 61.823 63.100 -1.440 0.000 0.765 7 P CB -1.034 30.150 31.700 -0.860 0.000 0.806 8 P HA 0.240 nan 4.420 nan 0.000 0.276 8 P C -2.437 174.715 177.300 -0.247 0.000 1.235 8 P CA -1.699 61.206 63.100 -0.324 0.000 0.772 8 P CB -0.421 31.177 31.700 -0.169 0.000 0.871 9 P HA 0.308 nan 4.420 nan 0.000 0.277 9 P C -2.528 174.722 177.300 -0.083 0.000 1.240 9 P CA -2.043 60.984 63.100 -0.122 0.000 0.798 9 P CB -0.963 30.681 31.700 -0.094 0.000 0.979 10 P HA 0.128 nan 4.420 nan 0.000 0.271 10 P C 1.070 178.349 177.300 -0.035 0.000 1.216 10 P CA -0.138 62.934 63.100 -0.047 0.000 0.771 10 P CB 0.272 31.945 31.700 -0.044 0.000 0.864 11 I N 0.996 121.551 120.570 -0.025 0.000 2.090 11 I HA -0.153 4.016 4.170 -0.001 0.000 0.236 11 I C 1.593 177.698 176.117 -0.019 0.000 1.064 11 I CA 1.353 62.642 61.300 -0.020 0.000 1.324 11 I CB -1.288 36.704 38.000 -0.014 0.000 1.044 11 I HN 0.257 nan 8.210 nan 0.000 0.399 12 A N 0.630 123.440 122.820 -0.017 0.000 3.819 12 A HA 0.070 4.389 4.320 -0.001 0.000 0.178 12 A C 0.781 178.353 177.584 -0.020 0.000 1.817 12 A CA 1.207 53.234 52.037 -0.016 0.000 1.119 12 A CB -0.614 18.378 19.000 -0.012 0.000 1.166 12 A HN 0.507 nan 8.150 nan 0.000 0.392 13 D N -0.908 119.481 120.400 -0.019 0.000 2.940 13 D HA 0.290 4.929 4.640 -0.001 0.000 0.366 13 D C -0.954 175.334 176.300 -0.021 0.000 1.446 13 D CA -0.218 53.768 54.000 -0.022 0.000 0.780 13 D CB -0.172 40.616 40.800 -0.021 0.000 1.206 13 D HN 0.398 nan 8.370 nan 0.000 0.454 14 E N 0.294 120.483 120.200 -0.018 0.000 2.345 14 E HA 0.454 4.804 4.350 -0.001 0.000 0.259 14 E C -2.166 174.423 176.600 -0.018 0.000 1.117 14 E CA -1.902 54.489 56.400 -0.014 0.000 0.913 14 E CB -0.260 29.437 29.700 -0.006 0.000 1.057 14 E HN 0.087 nan 8.360 nan 0.000 0.432 15 P HA 0.119 nan 4.420 nan 0.000 0.276 15 P C -0.866 176.432 177.300 -0.003 0.000 1.244 15 P CA -0.694 62.397 63.100 -0.015 0.000 0.801 15 P CB 0.617 32.310 31.700 -0.011 0.000 1.006 16 L N 1.525 122.744 121.223 -0.005 0.000 2.313 16 L HA 0.292 4.632 4.340 -0.001 0.000 0.282 16 L C -0.056 176.848 176.870 0.056 0.000 1.092 16 L CA 0.545 55.401 54.840 0.026 0.000 0.831 16 L CB 0.169 42.231 42.059 0.005 0.000 1.159 16 L HN 0.254 nan 8.230 nan 0.000 0.442 17 T N 5.154 119.761 114.554 0.087 0.000 2.743 17 T HA 0.430 4.779 4.350 -0.001 0.000 0.293 17 T C -0.464 174.327 174.700 0.152 0.000 0.945 17 T CA -0.262 61.895 62.100 0.094 0.000 1.030 17 T CB 0.551 69.467 68.868 0.080 0.000 0.912 17 T HN 0.386 nan 8.240 nan 0.000 0.483 18 V N 6.513 126.499 119.914 0.120 0.000 2.347 18 V HA 0.324 4.443 4.120 -0.001 0.000 0.280 18 V C 0.404 176.585 176.094 0.145 0.000 1.021 18 V CA -1.108 61.287 62.300 0.159 0.000 0.847 18 V CB 1.100 32.948 31.823 0.041 0.000 0.990 18 V HN 0.773 nan 8.190 nan 0.000 0.444 19 N N 3.386 122.198 118.700 0.186 0.000 2.472 19 N HA 0.415 5.154 4.740 -0.001 0.000 0.277 19 N C 0.110 175.727 175.510 0.177 0.000 1.081 19 N CA -0.027 53.117 53.050 0.157 0.000 0.973 19 N CB 2.058 40.629 38.487 0.141 0.000 1.105 19 N HN 0.831 nan 8.380 nan 0.000 0.470 20 T N -1.503 113.159 114.554 0.180 0.000 2.916 20 T HA 0.831 5.180 4.350 -0.001 0.000 0.292 20 T C 0.059 174.928 174.700 0.282 0.000 1.055 20 T CA -0.956 61.273 62.100 0.215 0.000 1.009 20 T CB 2.194 71.193 68.868 0.218 0.000 1.118 20 T HN 0.429 nan 8.240 nan 0.000 0.497 21 G N 0.535 109.511 108.800 0.292 0.000 2.742 21 G HA2 0.633 4.592 3.960 -0.001 0.000 0.296 21 G HA3 0.633 4.592 3.960 -0.001 0.000 0.296 21 G C -1.662 173.420 174.900 0.303 0.000 1.436 21 G CA -0.913 44.398 45.100 0.352 0.000 0.928 21 G HN 0.906 nan 8.290 nan 0.000 0.520 22 I N 0.946 121.720 120.570 0.340 0.000 2.466 22 I HA 0.338 4.507 4.170 -0.001 0.000 0.289 22 I C -1.591 174.867 176.117 0.569 0.000 1.026 22 I CA -0.871 60.658 61.300 0.381 0.000 1.078 22 I CB 2.499 40.599 38.000 0.167 0.000 1.249 22 I HN 0.555 nan 8.210 nan 0.000 0.429 23 Y N 7.108 127.625 120.300 0.363 0.000 2.363 23 Y HA 0.495 5.044 4.550 -0.001 0.000 0.325 23 Y C -0.773 175.179 175.900 0.086 0.000 0.984 23 Y CA -0.668 57.605 58.100 0.288 0.000 1.248 23 Y CB 1.045 39.712 38.460 0.346 0.000 1.116 23 Y HN 0.382 nan 8.280 nan 0.000 0.470 24 L N 7.552 128.530 121.223 -0.408 0.000 2.462 24 L HA 0.146 4.485 4.340 -0.001 0.000 0.272 24 L C 0.759 177.376 176.870 -0.423 0.000 1.166 24 L CA 0.471 55.044 54.840 -0.446 0.000 0.880 24 L CB 0.675 42.391 42.059 -0.571 0.000 1.142 24 L HN 0.785 nan 8.230 nan 0.000 0.473 25 I N 0.388 120.783 120.570 -0.291 0.000 3.039 25 I HA 0.124 4.293 4.170 -0.001 0.000 0.270 25 I C 0.516 176.539 176.117 -0.156 0.000 1.150 25 I CA 0.563 61.740 61.300 -0.205 0.000 1.448 25 I CB 0.343 38.193 38.000 -0.249 0.000 1.197 25 I HN 0.583 nan 8.210 nan 0.000 0.450 26 E N -0.004 120.104 120.200 -0.154 0.000 2.340 26 E HA 0.419 4.768 4.350 -0.001 0.000 0.273 26 E C -1.718 174.872 176.600 -0.017 0.000 0.891 26 E CA -0.428 55.931 56.400 -0.068 0.000 0.757 26 E CB 2.859 32.530 29.700 -0.048 0.000 1.231 26 E HN -0.056 nan 8.360 nan 0.000 0.439 27 C N 2.896 122.188 119.300 -0.012 0.000 2.397 27 C HA 0.736 5.195 4.460 -0.001 0.000 0.325 27 C C -1.132 173.889 174.990 0.051 0.000 1.201 27 C CA -0.663 58.341 59.018 -0.022 0.000 1.377 27 C CB -0.463 27.172 27.740 -0.175 0.000 2.038 27 C HN 0.699 nan 8.230 nan 0.000 0.457 28 Y N -0.610 119.589 120.300 -0.167 0.000 2.728 28 Y HA 0.701 5.251 4.550 -0.001 0.000 0.330 28 Y C 0.341 176.209 175.900 -0.054 0.000 1.234 28 Y CA -1.615 56.386 58.100 -0.165 0.000 1.070 28 Y CB -0.125 38.240 38.460 -0.158 0.000 1.300 28 Y HN 0.527 nan 8.280 nan 0.000 0.467 29 S N 0.270 116.016 115.700 0.076 0.000 3.550 29 S HA -0.231 4.239 4.470 -0.001 0.000 0.372 29 S C -0.439 174.174 174.600 0.021 0.000 0.966 29 S CA 0.697 58.919 58.200 0.037 0.000 1.229 29 S CB -1.528 61.664 63.200 -0.012 0.000 0.917 29 S HN 0.744 nan 8.310 nan 0.000 0.496 30 L N 2.116 123.367 121.223 0.047 0.000 2.407 30 L HA 0.214 4.554 4.340 -0.001 0.000 0.282 30 L C 0.221 177.182 176.870 0.152 0.000 1.110 30 L CA -0.096 54.764 54.840 0.034 0.000 0.863 30 L CB 0.418 42.358 42.059 -0.198 0.000 1.207 30 L HN 0.207 nan 8.230 nan 0.000 0.454 31 D N 4.204 124.685 120.400 0.135 0.000 2.428 31 D HA 0.039 4.678 4.640 -0.001 0.000 0.221 31 D C 0.626 177.052 176.300 0.210 0.000 1.123 31 D CA -0.266 53.828 54.000 0.156 0.000 0.869 31 D CB 1.014 41.871 40.800 0.094 0.000 1.032 31 D HN 0.561 nan 8.370 nan 0.000 0.506 32 D N 3.181 123.758 120.400 0.295 0.000 2.104 32 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 32 D C 1.518 177.971 176.300 0.255 0.000 0.994 32 D CA 1.103 55.351 54.000 0.413 0.000 0.830 32 D CB 0.427 41.510 40.800 0.471 0.000 0.959 32 D HN 0.475 nan 8.370 nan 0.000 0.452 33 K N 0.537 120.999 120.400 0.104 0.000 1.991 33 K HA -0.113 4.207 4.320 -0.001 0.000 0.212 33 K C 2.059 178.691 176.600 0.054 0.000 1.049 33 K CA 1.435 57.731 56.287 0.016 0.000 0.932 33 K CB -0.130 32.372 32.500 0.003 0.000 0.717 33 K HN 0.011 nan 8.250 nan 0.000 0.441 34 A N 0.574 123.438 122.820 0.073 0.000 2.168 34 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 34 A C 0.142 177.783 177.584 0.094 0.000 1.152 34 A CA 0.808 52.884 52.037 0.065 0.000 0.716 34 A CB -0.242 18.784 19.000 0.044 0.000 0.794 34 A HN 0.500 nan 8.150 nan 0.000 0.465 35 E N -0.288 120.003 120.200 0.151 0.000 2.320 35 E HA -0.161 4.188 4.350 -0.001 0.000 0.234 35 E C 0.081 176.759 176.600 0.130 0.000 1.183 35 E CA 0.653 57.160 56.400 0.178 0.000 0.713 35 E CB -1.743 28.073 29.700 0.192 0.000 1.226 35 E HN 0.840 nan 8.360 nan 0.000 0.382 36 T N -2.125 112.493 114.554 0.107 0.000 2.865 36 T HA 0.816 5.165 4.350 -0.001 0.000 0.294 36 T C -0.525 174.237 174.700 0.103 0.000 1.119 36 T CA -0.735 61.397 62.100 0.053 0.000 1.007 36 T CB 1.808 70.653 68.868 -0.038 0.000 1.225 36 T HN 0.371 nan 8.240 nan 0.000 0.515 37 F N -1.535 118.324 119.950 -0.151 0.000 2.645 37 F HA 0.816 5.343 4.527 -0.001 0.000 0.310 37 F C -1.343 174.267 175.800 -0.317 0.000 1.102 37 F CA -1.304 56.555 58.000 -0.236 0.000 0.952 37 F CB 1.561 40.401 39.000 -0.268 0.000 1.326 37 F HN 0.637 nan 8.300 nan 0.000 0.456 38 K N 1.942 122.065 120.400 -0.461 0.000 2.164 38 K HA 0.762 5.082 4.320 -0.001 0.000 0.258 38 K C -1.594 174.618 176.600 -0.646 0.000 0.951 38 K CA -1.203 54.627 56.287 -0.762 0.000 0.844 38 K CB 2.692 34.471 32.500 -1.201 0.000 1.099 38 K HN 0.630 nan 8.250 nan 0.000 0.435 39 V N 2.120 121.742 119.914 -0.486 0.000 2.876 39 V HA 0.429 4.548 4.120 -0.001 0.000 0.312 39 V C -1.524 174.400 176.094 -0.283 0.000 1.085 39 V CA -0.712 61.421 62.300 -0.279 0.000 0.945 39 V CB 2.169 33.876 31.823 -0.193 0.000 1.017 39 V HN 0.808 nan 8.190 nan 0.000 0.428 40 N N 3.452 121.995 118.700 -0.262 0.000 2.430 40 N HA 0.826 5.565 4.740 -0.001 0.000 0.290 40 N C -1.030 174.182 175.510 -0.498 0.000 1.063 40 N CA 0.292 53.121 53.050 -0.369 0.000 0.883 40 N CB 2.073 40.477 38.487 -0.139 0.000 1.465 40 N HN 1.072 nan 8.380 nan 0.000 0.493 41 A N 2.095 124.440 122.820 -0.792 0.000 2.599 41 A HA 0.670 4.989 4.320 -0.001 0.000 0.290 41 A C -1.741 175.656 177.584 -0.311 0.000 1.101 41 A CA -0.537 51.171 52.037 -0.548 0.000 0.674 41 A CB 0.722 19.468 19.000 -0.423 0.000 1.277 41 A HN 0.374 nan 8.150 nan 0.000 0.419 42 F N 0.153 120.176 119.950 0.121 0.000 2.396 42 F HA 0.590 5.116 4.527 -0.002 0.000 0.343 42 F C 0.098 176.141 175.800 0.405 0.000 1.104 42 F CA -0.690 57.455 58.000 0.243 0.000 1.161 42 F CB 1.671 40.804 39.000 0.222 0.000 1.146 42 F HN 0.416 nan 8.300 nan 0.000 0.522 43 L N 3.886 125.515 121.223 0.677 0.000 2.325 43 L HA 0.602 4.941 4.340 -0.001 0.000 0.281 43 L C -0.382 176.728 176.870 0.399 0.000 1.004 43 L CA -0.226 54.924 54.840 0.516 0.000 0.823 43 L CB 1.307 43.617 42.059 0.419 0.000 1.236 43 L HN 0.534 nan 8.230 nan 0.000 0.415 44 S N 5.983 121.876 115.700 0.321 0.000 2.482 44 S HA 0.848 5.317 4.470 -0.001 0.000 0.303 44 S C -0.885 173.890 174.600 0.291 0.000 1.091 44 S CA -0.753 57.620 58.200 0.288 0.000 1.057 44 S CB 1.131 64.444 63.200 0.188 0.000 1.031 44 S HN 0.641 nan 8.310 nan 0.000 0.485 45 L N 2.294 123.744 121.223 0.379 0.000 2.386 45 L HA 0.743 5.082 4.340 -0.001 0.000 0.271 45 L C -0.245 176.881 176.870 0.427 0.000 0.993 45 L CA -0.629 54.427 54.840 0.359 0.000 0.819 45 L CB 2.274 44.482 42.059 0.248 0.000 1.294 45 L HN 0.770 nan 8.230 nan 0.000 0.414 46 S N 1.856 117.800 115.700 0.407 0.000 2.548 46 S HA 0.816 5.285 4.470 -0.001 0.000 0.276 46 S C -1.922 172.923 174.600 0.409 0.000 1.129 46 S CA -0.465 57.885 58.200 0.251 0.000 0.931 46 S CB 1.246 64.507 63.200 0.103 0.000 1.068 46 S HN 0.581 nan 8.310 nan 0.000 0.480 47 W N 2.689 124.035 121.300 0.077 0.000 3.153 47 W HA 0.667 5.327 4.660 -0.001 0.000 0.316 47 W C -1.735 174.830 176.519 0.077 0.000 1.255 47 W CA -0.978 56.415 57.345 0.081 0.000 1.192 47 W CB 0.418 29.950 29.460 0.121 0.000 1.400 47 W HN 0.599 nan 8.180 nan 0.000 0.568 48 K N 2.106 122.602 120.400 0.159 0.000 2.248 48 K HA 0.308 4.627 4.320 -0.001 0.000 0.281 48 K C -1.161 175.528 176.600 0.149 0.000 1.054 48 K CA -0.075 56.242 56.287 0.050 0.000 0.903 48 K CB 0.844 33.377 32.500 0.054 0.000 1.077 48 K HN 0.438 nan 8.250 nan 0.000 0.474 49 D N 3.892 124.328 120.400 0.060 0.000 2.440 49 D HA 0.230 4.869 4.640 -0.001 0.000 0.252 49 D C 0.353 176.677 176.300 0.041 0.000 1.180 49 D CA -0.354 53.714 54.000 0.113 0.000 0.894 49 D CB 0.767 41.696 40.800 0.216 0.000 1.111 49 D HN 0.587 nan 8.370 nan 0.000 0.544 50 R N 1.864 122.378 120.500 0.024 0.000 2.120 50 R HA -0.009 4.331 4.340 -0.001 0.000 0.234 50 R C 1.681 177.995 176.300 0.024 0.000 1.123 50 R CA 0.942 57.050 56.100 0.012 0.000 0.975 50 R CB 0.229 30.529 30.300 -0.000 0.000 0.866 50 R HN 0.359 nan 8.270 nan 0.000 0.446 51 R N 0.071 120.585 120.500 0.023 0.000 2.303 51 R HA -0.111 4.228 4.340 -0.001 0.000 0.225 51 R C 1.421 177.757 176.300 0.060 0.000 1.114 51 R CA 0.838 56.957 56.100 0.032 0.000 1.007 51 R CB -0.045 30.266 30.300 0.018 0.000 0.861 51 R HN 0.262 nan 8.270 nan 0.000 0.471 52 L N -0.434 120.830 121.223 0.069 0.000 2.664 52 L HA 0.275 4.614 4.340 -0.001 0.000 0.233 52 L C 0.754 177.750 176.870 0.210 0.000 1.113 52 L CA -0.559 54.351 54.840 0.118 0.000 0.896 52 L CB 0.216 42.306 42.059 0.052 0.000 1.163 52 L HN 0.030 nan 8.230 nan 0.000 0.497 53 A N 1.096 123.993 122.820 0.129 0.000 2.466 53 A HA 0.404 4.723 4.320 -0.001 0.000 0.238 53 A C -0.345 177.346 177.584 0.178 0.000 1.074 53 A CA 0.189 52.273 52.037 0.078 0.000 0.774 53 A CB -0.039 18.947 19.000 -0.024 0.000 1.015 53 A HN 0.295 nan 8.150 nan 0.000 0.498 54 F N -0.985 118.980 119.950 0.024 0.000 2.754 54 F HA 0.646 5.173 4.527 -0.000 0.000 0.320 54 F C -0.735 175.072 175.800 0.012 0.000 1.156 54 F CA -1.348 56.665 58.000 0.023 0.000 0.950 54 F CB 1.095 40.114 39.000 0.031 0.000 1.388 54 F HN 0.446 nan 8.300 nan 0.000 0.485 55 D N 1.851 122.361 120.400 0.184 0.000 2.198 55 D HA 0.338 4.977 4.640 -0.001 0.000 0.245 55 D C -1.983 174.410 176.300 0.154 0.000 1.079 55 D CA -2.237 51.802 54.000 0.065 0.000 0.854 55 D CB 2.428 43.276 40.800 0.079 0.000 1.148 55 D HN 0.276 nan 8.370 nan 0.000 0.456 56 P HA -0.070 nan 4.420 nan 0.000 0.217 56 P C 1.662 179.012 177.300 0.084 0.000 1.154 56 P CA 0.331 63.483 63.100 0.086 0.000 0.841 56 P CB 0.533 32.228 31.700 -0.008 0.000 0.790 57 V N 2.042 121.983 119.914 0.045 0.000 2.261 57 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 57 V C 2.929 179.049 176.094 0.043 0.000 1.047 57 V CA 2.773 65.095 62.300 0.036 0.000 1.015 57 V CB -1.390 30.445 31.823 0.019 0.000 0.642 57 V HN 0.168 nan 8.190 nan 0.000 0.446 58 R N 0.750 121.281 120.500 0.051 0.000 2.153 58 R HA 0.011 4.350 4.340 -0.001 0.000 0.218 58 R C 1.946 178.281 176.300 0.059 0.000 1.072 58 R CA 1.786 57.915 56.100 0.048 0.000 0.990 58 R CB -1.291 29.036 30.300 0.045 0.000 0.889 58 R HN 0.356 nan 8.270 nan 0.000 0.452 59 S N -0.289 115.470 115.700 0.099 0.000 2.489 59 S HA 0.175 4.644 4.470 -0.001 0.000 0.228 59 S C 1.579 176.207 174.600 0.046 0.000 0.995 59 S CA 0.869 59.123 58.200 0.090 0.000 0.934 59 S CB -0.189 63.128 63.200 0.195 0.000 0.771 59 S HN 0.780 nan 8.310 nan 0.000 0.522 60 G N 0.893 109.727 108.800 0.056 0.000 2.674 60 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.236 60 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.236 60 G C 0.463 175.385 174.900 0.037 0.000 1.178 60 G CA 0.643 45.763 45.100 0.034 0.000 0.721 60 G HN 1.110 nan 8.290 nan 0.000 0.515 61 V N -1.122 118.811 119.914 0.031 0.000 2.686 61 V HA 0.807 4.926 4.120 -0.001 0.000 0.295 61 V C 1.329 177.502 176.094 0.132 0.000 1.057 61 V CA 0.276 62.591 62.300 0.024 0.000 1.012 61 V CB 1.738 33.519 31.823 -0.070 0.000 1.006 61 V HN 0.366 nan 8.190 nan 0.000 0.477 62 R N 2.258 122.832 120.500 0.123 0.000 2.334 62 R HA 0.428 4.767 4.340 -0.001 0.000 0.212 62 R C -0.621 175.838 176.300 0.265 0.000 0.897 62 R CA 0.354 56.567 56.100 0.188 0.000 1.056 62 R CB 0.748 31.103 30.300 0.092 0.000 1.046 62 R HN 0.675 nan 8.270 nan 0.000 0.513 63 V N 0.920 120.945 119.914 0.185 0.000 2.932 63 V HA 0.310 4.430 4.120 -0.001 0.000 0.307 63 V C -1.199 174.885 176.094 -0.016 0.000 1.147 63 V CA -0.922 61.479 62.300 0.168 0.000 0.951 63 V CB 2.722 34.594 31.823 0.082 0.000 1.031 63 V HN -0.024 nan 8.190 nan 0.000 0.426 64 K N 1.038 121.405 120.400 -0.055 0.000 2.267 64 K HA 0.813 5.132 4.320 -0.001 0.000 0.246 64 K C -0.600 175.928 176.600 -0.119 0.000 0.954 64 K CA -0.252 55.901 56.287 -0.224 0.000 0.824 64 K CB 2.138 34.385 32.500 -0.422 0.000 1.167 64 K HN 0.790 nan 8.250 nan 0.000 0.431 65 T N 1.916 116.327 114.554 -0.239 0.000 2.918 65 T HA 0.564 4.913 4.350 -0.001 0.000 0.286 65 T C -1.300 173.216 174.700 -0.307 0.000 1.026 65 T CA -0.417 61.595 62.100 -0.146 0.000 1.031 65 T CB 0.480 69.282 68.868 -0.110 0.000 1.046 65 T HN 0.351 nan 8.240 nan 0.000 0.479 66 Y N -0.111 120.189 120.300 -0.000 0.000 2.588 66 Y HA 0.406 4.955 4.550 -0.000 0.000 0.343 66 Y C 0.070 175.990 175.900 0.033 0.000 1.065 66 Y CA -1.206 56.908 58.100 0.023 0.000 1.038 66 Y CB 1.580 40.072 38.460 0.053 0.000 1.297 66 Y HN 0.415 nan 8.280 nan 0.000 0.467 67 E N 2.635 122.970 120.200 0.224 0.000 2.216 67 E HA 0.231 4.580 4.350 -0.001 0.000 0.279 67 E C -1.937 174.763 176.600 0.167 0.000 0.997 67 E CA -1.903 54.584 56.400 0.146 0.000 0.817 67 E CB 1.422 31.183 29.700 0.102 0.000 1.096 67 E HN 0.350 nan 8.360 nan 0.000 0.393 68 P HA -0.285 nan 4.420 nan 0.000 0.221 68 P C 1.029 178.398 177.300 0.116 0.000 1.160 68 P CA 1.755 64.946 63.100 0.151 0.000 0.933 68 P CB 0.229 32.008 31.700 0.131 0.000 0.793 69 E N -0.527 119.730 120.200 0.095 0.000 2.338 69 E HA -0.093 4.256 4.350 -0.001 0.000 0.197 69 E C 1.837 178.492 176.600 0.091 0.000 1.007 69 E CA 1.411 57.857 56.400 0.077 0.000 0.849 69 E CB -1.178 28.559 29.700 0.062 0.000 0.774 69 E HN 0.249 nan 8.360 nan 0.000 0.506 70 A N 1.854 124.748 122.820 0.124 0.000 2.014 70 A HA 0.172 4.491 4.320 -0.001 0.000 0.218 70 A C 1.638 179.280 177.584 0.096 0.000 1.163 70 A CA 0.870 52.994 52.037 0.146 0.000 0.652 70 A CB -0.465 18.689 19.000 0.257 0.000 0.808 70 A HN 0.437 nan 8.150 nan 0.000 0.449 71 I N -7.417 113.194 120.570 0.069 0.000 3.042 71 I HA 0.653 4.823 4.170 -0.001 0.000 0.310 71 I C -0.526 175.692 176.117 0.167 0.000 1.117 71 I CA -1.475 59.859 61.300 0.056 0.000 1.003 71 I CB 1.291 39.228 38.000 -0.104 0.000 1.228 71 I HN 0.181 nan 8.210 nan 0.000 0.443 72 W N 4.802 126.125 121.300 0.037 0.000 2.253 72 W HA 0.624 5.283 4.660 -0.001 0.000 0.322 72 W C -1.262 175.278 176.519 0.035 0.000 1.342 72 W CA 0.003 57.358 57.345 0.016 0.000 1.218 72 W CB 0.573 30.031 29.460 -0.003 0.000 1.205 72 W HN 0.347 nan 8.180 nan 0.000 0.551 73 I N 9.220 129.312 120.570 -0.796 0.000 2.498 73 I HA 0.274 4.443 4.170 -0.001 0.000 0.290 73 I C -1.765 173.322 176.117 -1.717 0.000 1.032 73 I CA -2.411 58.287 61.300 -1.004 0.000 1.073 73 I CB 2.096 39.814 38.000 -0.470 0.000 1.251 73 I HN 0.254 nan 8.210 nan 0.000 0.426 74 P HA 0.135 nan 4.420 nan 0.000 0.275 74 P C -0.882 175.905 177.300 -0.854 0.000 1.227 74 P CA -0.282 61.935 63.100 -1.471 0.000 0.781 74 P CB 0.598 31.649 31.700 -1.082 0.000 0.906 75 E N 2.314 122.162 120.200 -0.587 0.000 1.865 75 E HA 0.167 4.516 4.350 -0.001 0.000 0.269 75 E C -0.068 176.332 176.600 -0.333 0.000 1.177 75 E CA -0.315 55.848 56.400 -0.395 0.000 0.932 75 E CB -0.072 29.467 29.700 -0.269 0.000 1.066 75 E HN 0.284 nan 8.360 nan 0.000 0.405 76 I N 3.211 123.559 120.570 -0.370 0.000 2.396 76 I HA 0.297 4.466 4.170 -0.001 0.000 0.292 76 I C 0.581 176.487 176.117 -0.353 0.000 0.999 76 I CA -0.200 60.892 61.300 -0.346 0.000 1.310 76 I CB 0.907 38.676 38.000 -0.384 0.000 1.404 76 I HN 0.380 nan 8.210 nan 0.000 0.496 77 R N 4.231 124.533 120.500 -0.331 0.000 2.808 77 R HA 0.583 4.922 4.340 -0.001 0.000 0.272 77 R C -1.360 174.732 176.300 -0.347 0.000 0.995 77 R CA -0.762 55.165 56.100 -0.290 0.000 0.917 77 R CB 1.968 32.192 30.300 -0.126 0.000 1.217 77 R HN 0.184 nan 8.270 nan 0.000 0.471 78 F N 0.234 120.138 119.950 -0.077 0.000 2.385 78 F HA 0.188 4.715 4.527 -0.001 0.000 0.336 78 F C 1.427 177.243 175.800 0.026 0.000 1.100 78 F CA -0.498 57.485 58.000 -0.029 0.000 1.116 78 F CB 1.219 40.175 39.000 -0.073 0.000 1.166 78 F HN 0.207 nan 8.300 nan 0.000 0.511 79 V N 1.574 121.654 119.914 0.276 0.000 2.239 79 V HA -0.220 3.899 4.120 -0.001 0.000 0.242 79 V C 1.459 177.663 176.094 0.183 0.000 1.038 79 V CA 1.475 63.892 62.300 0.195 0.000 1.002 79 V CB -0.393 31.535 31.823 0.175 0.000 0.641 79 V HN 0.812 nan 8.190 nan 0.000 0.449 80 N N 2.004 120.851 118.700 0.245 0.000 3.091 80 N HA 0.089 4.829 4.740 -0.001 0.000 0.301 80 N C -0.359 175.189 175.510 0.063 0.000 1.325 80 N CA 0.147 53.298 53.050 0.167 0.000 1.143 80 N CB 0.057 38.693 38.487 0.248 0.000 1.450 80 N HN 0.458 nan 8.380 nan 0.000 0.542 81 V N -3.461 116.479 119.914 0.044 0.000 2.994 81 V HA 0.418 4.537 4.120 -0.001 0.000 0.318 81 V C 1.038 177.119 176.094 -0.021 0.000 1.085 81 V CA -0.881 61.396 62.300 -0.038 0.000 0.998 81 V CB 1.946 33.738 31.823 -0.050 0.000 1.063 81 V HN 0.035 nan 8.190 nan 0.000 0.447 82 E N 1.435 121.605 120.200 -0.051 0.000 2.021 82 E HA 0.033 4.382 4.350 -0.001 0.000 0.189 82 E C -0.157 176.434 176.600 -0.015 0.000 0.980 82 E CA 1.248 57.629 56.400 -0.032 0.000 0.803 82 E CB 0.095 29.767 29.700 -0.048 0.000 0.766 82 E HN 0.844 nan 8.360 nan 0.000 0.449 83 N N -0.713 117.976 118.700 -0.019 0.000 2.312 83 N HA 0.384 5.123 4.740 -0.001 0.000 0.296 83 N C -1.230 174.288 175.510 0.012 0.000 1.193 83 N CA -0.412 52.638 53.050 -0.001 0.000 0.773 83 N CB 1.612 40.098 38.487 -0.002 0.000 1.435 83 N HN 0.091 nan 8.380 nan 0.000 0.484 84 A N 0.944 123.780 122.820 0.027 0.000 2.584 84 A HA 0.056 4.375 4.320 -0.001 0.000 0.239 84 A C 0.514 178.131 177.584 0.056 0.000 1.043 84 A CA 0.108 52.173 52.037 0.047 0.000 0.756 84 A CB -0.335 18.686 19.000 0.035 0.000 0.963 84 A HN 0.771 nan 8.150 nan 0.000 0.511 85 R N 2.128 122.682 120.500 0.091 0.000 2.817 85 R HA 0.137 4.476 4.340 -0.001 0.000 0.264 85 R C -1.028 175.350 176.300 0.131 0.000 1.009 85 R CA -0.135 56.034 56.100 0.115 0.000 1.133 85 R CB 0.319 30.718 30.300 0.165 0.000 1.013 85 R HN 0.521 nan 8.270 nan 0.000 0.453 86 D N 0.746 121.238 120.400 0.152 0.000 2.313 86 D HA 0.386 5.025 4.640 -0.001 0.000 0.239 86 D C -1.017 175.398 176.300 0.192 0.000 1.142 86 D CA 0.139 54.219 54.000 0.133 0.000 0.847 86 D CB 1.484 42.341 40.800 0.096 0.000 1.082 86 D HN 0.660 nan 8.370 nan 0.000 0.480 87 A N 3.209 126.131 122.820 0.170 0.000 2.371 87 A HA 0.523 4.843 4.320 -0.001 0.000 0.311 87 A C -0.947 176.728 177.584 0.151 0.000 1.068 87 A CA -0.816 51.345 52.037 0.207 0.000 0.744 87 A CB 1.294 20.431 19.000 0.229 0.000 1.239 87 A HN 0.312 nan 8.150 nan 0.000 0.435 88 D N 1.523 122.013 120.400 0.150 0.000 2.408 88 D HA 0.404 5.043 4.640 -0.001 0.000 0.243 88 D C -0.333 176.022 176.300 0.092 0.000 1.075 88 D CA -0.049 54.014 54.000 0.105 0.000 0.832 88 D CB 1.911 42.765 40.800 0.089 0.000 1.162 88 D HN 0.202 nan 8.370 nan 0.000 0.515 89 V N 3.313 123.258 119.914 0.052 0.000 2.529 89 V HA -0.018 4.101 4.120 -0.001 0.000 0.292 89 V C 1.475 177.537 176.094 -0.052 0.000 1.028 89 V CA 0.116 62.385 62.300 -0.052 0.000 1.074 89 V CB 1.363 33.159 31.823 -0.044 0.000 0.958 89 V HN 0.424 nan 8.190 nan 0.000 0.481 90 V N 3.658 123.516 119.914 -0.095 0.000 2.599 90 V HA 0.120 4.240 4.120 -0.001 0.000 0.245 90 V C 0.484 176.524 176.094 -0.089 0.000 1.046 90 V CA 1.483 63.754 62.300 -0.049 0.000 1.065 90 V CB -0.007 31.803 31.823 -0.022 0.000 0.703 90 V HN 1.102 nan 8.190 nan 0.000 0.464 91 D N -1.891 118.414 120.400 -0.159 0.000 2.734 91 D HA 0.322 4.961 4.640 -0.001 0.000 0.224 91 D C -1.515 174.706 176.300 -0.131 0.000 1.222 91 D CA -0.402 53.527 54.000 -0.117 0.000 0.761 91 D CB 1.081 41.818 40.800 -0.105 0.000 1.569 91 D HN 0.049 nan 8.370 nan 0.000 0.477 92 I N 2.365 122.916 120.570 -0.032 0.000 2.468 92 I HA 0.385 4.554 4.170 -0.001 0.000 0.284 92 I C -0.617 175.543 176.117 0.071 0.000 1.038 92 I CA -0.640 60.687 61.300 0.044 0.000 1.083 92 I CB 1.914 40.003 38.000 0.147 0.000 1.223 92 I HN 0.227 nan 8.210 nan 0.000 0.443 93 S N 4.928 120.652 115.700 0.039 0.000 2.472 93 S HA 0.649 5.119 4.470 -0.001 0.000 0.303 93 S C -0.387 174.250 174.600 0.061 0.000 1.099 93 S CA -0.566 57.664 58.200 0.049 0.000 1.077 93 S CB 2.156 65.362 63.200 0.011 0.000 1.031 93 S HN 0.284 nan 8.310 nan 0.000 0.487 94 V N 3.425 123.426 119.914 0.145 0.000 2.448 94 V HA 0.568 4.687 4.120 -0.001 0.000 0.295 94 V C 0.280 176.540 176.094 0.277 0.000 1.025 94 V CA -0.779 61.628 62.300 0.178 0.000 0.859 94 V CB 1.545 33.550 31.823 0.303 0.000 0.988 94 V HN 0.953 nan 8.190 nan 0.000 0.431 95 S N 4.775 120.582 115.700 0.179 0.000 2.730 95 S HA 0.559 5.028 4.470 -0.001 0.000 0.284 95 S C -1.885 172.672 174.600 -0.071 0.000 1.153 95 S CA -1.486 56.806 58.200 0.155 0.000 0.995 95 S CB 1.725 64.939 63.200 0.024 0.000 1.058 95 S HN 0.449 nan 8.310 nan 0.000 0.552 96 P HA -0.169 nan 4.420 nan 0.000 0.215 96 P C 0.940 177.869 177.300 -0.618 0.000 1.157 96 P CA 1.622 63.961 63.100 -1.269 0.000 0.874 96 P CB -0.247 30.995 31.700 -0.763 0.000 0.790 97 D N -1.296 118.919 120.400 -0.308 0.000 2.371 97 D HA -0.004 4.635 4.640 -0.001 0.000 0.234 97 D C 1.141 177.375 176.300 -0.110 0.000 1.049 97 D CA 0.818 54.713 54.000 -0.175 0.000 0.907 97 D CB -0.964 39.765 40.800 -0.118 0.000 0.891 97 D HN 0.281 nan 8.370 nan 0.000 0.531 98 G N 0.125 108.869 108.800 -0.092 0.000 2.147 98 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 98 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 98 G C 0.217 175.075 174.900 -0.070 0.000 1.005 98 G CA 0.287 45.375 45.100 -0.019 0.000 0.713 98 G HN 0.429 nan 8.290 nan 0.000 0.515 99 T N 0.758 115.258 114.554 -0.089 0.000 2.794 99 T HA 0.477 4.827 4.350 -0.001 0.000 0.296 99 T C 0.663 175.231 174.700 -0.221 0.000 0.949 99 T CA -0.099 61.912 62.100 -0.149 0.000 1.101 99 T CB 1.747 70.557 68.868 -0.097 0.000 0.905 99 T HN 0.395 nan 8.240 nan 0.000 0.516 100 V N 5.229 124.852 119.914 -0.485 0.000 2.481 100 V HA 0.354 4.473 4.120 -0.001 0.000 0.286 100 V C 0.161 175.951 176.094 -0.506 0.000 1.042 100 V CA -0.674 61.260 62.300 -0.609 0.000 0.928 100 V CB 1.536 32.644 31.823 -1.192 0.000 0.986 100 V HN 0.777 nan 8.190 nan 0.000 0.462 101 Q N 3.385 123.041 119.800 -0.240 0.000 2.363 101 Q HA 0.389 4.728 4.340 -0.001 0.000 0.265 101 Q C -1.616 174.398 176.000 0.024 0.000 1.032 101 Q CA -0.519 55.234 55.803 -0.084 0.000 0.746 101 Q CB 2.484 31.195 28.738 -0.044 0.000 1.237 101 Q HN 0.783 nan 8.270 nan 0.000 0.475 102 Y N 3.130 123.426 120.300 -0.007 0.000 2.387 102 Y HA 0.599 5.149 4.550 -0.001 0.000 0.336 102 Y C -1.639 174.309 175.900 0.079 0.000 1.067 102 Y CA -1.043 57.114 58.100 0.094 0.000 1.114 102 Y CB 1.011 39.642 38.460 0.285 0.000 1.208 102 Y HN 0.561 nan 8.280 nan 0.000 0.458 103 L N 6.593 127.577 121.223 -0.398 0.000 2.476 103 L HA 0.459 4.798 4.340 -0.001 0.000 0.269 103 L C -1.511 175.149 176.870 -0.350 0.000 0.965 103 L CA -0.322 54.366 54.840 -0.254 0.000 0.845 103 L CB 1.809 43.719 42.059 -0.248 0.000 1.259 103 L HN 0.815 nan 8.230 nan 0.000 0.403 104 E N 3.909 124.096 120.200 -0.022 0.000 2.312 104 E HA 0.611 4.960 4.350 -0.001 0.000 0.267 104 E C -1.244 175.602 176.600 0.410 0.000 0.894 104 E CA -1.125 55.353 56.400 0.130 0.000 0.773 104 E CB 2.108 31.955 29.700 0.245 0.000 1.241 104 E HN 0.518 nan 8.360 nan 0.000 0.432 105 R N 2.252 122.967 120.500 0.358 0.000 2.387 105 R HA 0.444 4.783 4.340 -0.001 0.000 0.314 105 R C -1.364 175.087 176.300 0.252 0.000 0.958 105 R CA -0.582 55.700 56.100 0.303 0.000 0.846 105 R CB 0.683 31.086 30.300 0.173 0.000 1.147 105 R HN 0.609 nan 8.270 nan 0.000 0.447 106 F N 0.667 120.682 119.950 0.108 0.000 2.620 106 F HA 0.733 5.259 4.527 -0.001 0.000 0.320 106 F C -1.167 174.639 175.800 0.011 0.000 1.069 106 F CA -0.963 57.087 58.000 0.083 0.000 0.953 106 F CB 1.819 40.910 39.000 0.152 0.000 1.322 106 F HN 0.385 nan 8.300 nan 0.000 0.479 107 S N 1.114 116.852 115.700 0.063 0.000 2.541 107 S HA 0.970 5.440 4.470 -0.001 0.000 0.280 107 S C -1.068 173.581 174.600 0.083 0.000 1.112 107 S CA -0.279 57.876 58.200 -0.074 0.000 0.925 107 S CB 1.355 64.537 63.200 -0.031 0.000 1.067 107 S HN 1.726 nan 8.310 nan 0.000 0.479 108 A N 1.681 124.470 122.820 -0.051 0.000 2.606 108 A HA 0.833 5.152 4.320 -0.001 0.000 0.293 108 A C -1.030 176.385 177.584 -0.283 0.000 1.082 108 A CA -0.983 50.979 52.037 -0.124 0.000 0.685 108 A CB 1.511 20.402 19.000 -0.180 0.000 1.284 108 A HN 0.921 nan 8.150 nan 0.000 0.408 109 R N 1.126 121.466 120.500 -0.267 0.000 2.246 109 R HA 0.594 4.933 4.340 -0.001 0.000 0.332 109 R C -1.498 174.582 176.300 -0.367 0.000 0.974 109 R CA -0.222 55.678 56.100 -0.333 0.000 0.837 109 R CB 0.897 31.072 30.300 -0.209 0.000 1.145 109 R HN 0.520 nan 8.270 nan 0.000 0.467 110 V N 5.619 125.175 119.914 -0.597 0.000 2.427 110 V HA 0.291 4.411 4.120 -0.001 0.000 0.286 110 V C -0.046 175.856 176.094 -0.321 0.000 1.034 110 V CA -0.961 61.012 62.300 -0.545 0.000 0.893 110 V CB 1.576 32.811 31.823 -0.981 0.000 0.982 110 V HN 0.608 nan 8.190 nan 0.000 0.452 111 L N 3.767 124.928 121.223 -0.104 0.000 2.276 111 L HA 0.593 4.932 4.340 -0.001 0.000 0.286 111 L C 0.164 177.100 176.870 0.109 0.000 1.061 111 L CA 0.741 55.589 54.840 0.013 0.000 0.807 111 L CB 1.174 43.255 42.059 0.037 0.000 1.177 111 L HN 0.825 nan 8.230 nan 0.000 0.429 112 S N 6.118 121.912 115.700 0.157 0.000 2.599 112 S HA 0.444 4.913 4.470 -0.001 0.000 0.269 112 S C -2.670 172.031 174.600 0.169 0.000 1.135 112 S CA -0.718 57.608 58.200 0.211 0.000 1.027 112 S CB 1.628 65.016 63.200 0.312 0.000 1.129 112 S HN 0.415 nan 8.310 nan 0.000 0.458 113 P HA 0.237 nan 4.420 nan 0.000 0.266 113 P C -0.973 176.380 177.300 0.089 0.000 1.195 113 P CA -0.221 62.962 63.100 0.138 0.000 0.768 113 P CB 0.424 32.201 31.700 0.128 0.000 0.838 114 L N 1.726 122.983 121.223 0.056 0.000 2.342 114 L HA 0.453 4.793 4.340 -0.001 0.000 0.271 114 L C 0.444 177.208 176.870 -0.177 0.000 1.008 114 L CA -0.828 53.909 54.840 -0.171 0.000 0.818 114 L CB 1.575 43.346 42.059 -0.479 0.000 1.296 114 L HN 0.258 nan 8.230 nan 0.000 0.427 115 D N 1.074 121.354 120.400 -0.200 0.000 2.443 115 D HA 0.227 4.866 4.640 -0.001 0.000 0.221 115 D C 0.124 176.390 176.300 -0.058 0.000 1.097 115 D CA -0.211 53.750 54.000 -0.064 0.000 0.865 115 D CB 0.729 41.486 40.800 -0.071 0.000 1.034 115 D HN 0.263 nan 8.370 nan 0.000 0.511 116 F N 2.087 122.263 119.950 0.377 0.000 2.797 116 F HA 0.211 4.737 4.527 -0.001 0.000 0.302 116 F C 2.289 178.355 175.800 0.442 0.000 1.130 116 F CA -0.166 58.068 58.000 0.391 0.000 1.387 116 F CB 0.069 39.230 39.000 0.270 0.000 1.107 116 F HN 0.262 nan 8.300 nan 0.000 0.577 117 R N 0.494 121.266 120.500 0.455 0.000 2.133 117 R HA -0.153 4.186 4.340 -0.001 0.000 0.247 117 R C 1.369 177.918 176.300 0.415 0.000 1.151 117 R CA 1.510 57.832 56.100 0.370 0.000 0.971 117 R CB -0.139 30.157 30.300 -0.006 0.000 0.866 117 R HN 0.232 nan 8.270 nan 0.000 0.447 118 R N -0.989 119.684 120.500 0.288 0.000 2.507 118 R HA 0.068 4.408 4.340 -0.001 0.000 0.298 118 R C -0.625 175.924 176.300 0.416 0.000 0.999 118 R CA -0.375 55.874 56.100 0.247 0.000 1.082 118 R CB 0.333 30.694 30.300 0.101 0.000 1.246 118 R HN 0.143 nan 8.270 nan 0.000 0.553 119 Y N 3.624 124.089 120.300 0.276 0.000 2.712 119 Y HA 0.012 4.562 4.550 -0.001 0.000 0.333 119 Y C -1.686 174.246 175.900 0.053 0.000 1.225 119 Y CA -1.509 56.678 58.100 0.145 0.000 1.499 119 Y CB 0.827 39.434 38.460 0.244 0.000 1.288 119 Y HN -0.002 nan 8.280 nan 0.000 0.575 120 P HA 0.106 nan 4.420 nan 0.000 0.254 120 P C -0.712 176.005 177.300 -0.971 0.000 1.620 120 P CA 0.297 62.506 63.100 -1.486 0.000 1.050 120 P CB -0.425 29.852 31.700 -2.372 0.000 1.539 121 F N 1.028 120.915 119.950 -0.106 0.000 2.819 121 F HA 0.169 4.695 4.527 -0.001 0.000 0.294 121 F C 1.043 176.893 175.800 0.082 0.000 1.166 121 F CA -0.854 57.110 58.000 -0.059 0.000 1.374 121 F CB -0.131 38.785 39.000 -0.139 0.000 0.956 121 F HN -0.042 nan 8.300 nan 0.000 0.509 122 D N -0.872 119.619 120.400 0.151 0.000 2.332 122 D HA 0.448 5.087 4.640 -0.001 0.000 0.252 122 D C -0.287 176.132 176.300 0.198 0.000 1.050 122 D CA -0.368 53.747 54.000 0.192 0.000 0.970 122 D CB 1.887 42.805 40.800 0.197 0.000 1.141 122 D HN -0.070 nan 8.370 nan 0.000 0.485 123 S N -0.295 115.519 115.700 0.190 0.000 2.599 123 S HA 0.478 4.947 4.470 -0.001 0.000 0.294 123 S C -0.709 173.972 174.600 0.135 0.000 1.094 123 S CA -0.836 57.485 58.200 0.201 0.000 0.931 123 S CB 2.111 65.394 63.200 0.138 0.000 1.093 123 S HN 0.406 nan 8.310 nan 0.000 0.488 124 Q N 0.693 120.545 119.800 0.085 0.000 2.456 124 Q HA 0.532 4.871 4.340 -0.001 0.000 0.283 124 Q C -1.321 174.620 176.000 -0.098 0.000 1.084 124 Q CA -0.640 55.139 55.803 -0.039 0.000 0.801 124 Q CB 2.048 30.694 28.738 -0.153 0.000 1.434 124 Q HN 0.621 nan 8.270 nan 0.000 0.419 125 T N 1.676 116.157 114.554 -0.122 0.000 2.912 125 T HA 0.489 4.838 4.350 -0.001 0.000 0.326 125 T C 0.219 174.729 174.700 -0.317 0.000 1.080 125 T CA -0.430 61.541 62.100 -0.214 0.000 1.000 125 T CB 0.124 68.879 68.868 -0.188 0.000 1.008 125 T HN 0.229 nan 8.240 nan 0.000 0.473 126 L N 3.886 124.892 121.223 -0.361 0.000 2.417 126 L HA 0.449 4.789 4.340 -0.001 0.000 0.268 126 L C 0.585 177.255 176.870 -0.333 0.000 1.158 126 L CA -0.675 53.981 54.840 -0.306 0.000 0.819 126 L CB 0.396 42.083 42.059 -0.621 0.000 1.112 126 L HN 0.525 nan 8.230 nan 0.000 0.458 127 H N 3.177 122.256 119.070 0.015 0.000 2.572 127 H HA 0.548 5.103 4.556 -0.001 0.000 0.359 127 H C -0.782 174.510 175.328 -0.061 0.000 1.134 127 H CA -0.587 55.381 56.048 -0.133 0.000 1.187 127 H CB 2.719 32.198 29.762 -0.471 0.000 1.597 127 H HN 0.402 nan 8.280 nan 0.000 0.524 128 I N 3.351 123.966 120.570 0.074 0.000 2.439 128 I HA 0.131 4.300 4.170 -0.001 0.000 0.283 128 I C -1.046 175.157 176.117 0.143 0.000 1.023 128 I CA -0.666 60.734 61.300 0.166 0.000 1.100 128 I CB 0.991 39.169 38.000 0.297 0.000 1.238 128 I HN 0.368 nan 8.210 nan 0.000 0.445 129 Y N 6.315 126.833 120.300 0.362 0.000 2.404 129 Y HA 0.418 4.967 4.550 -0.001 0.000 0.344 129 Y C 0.193 176.237 175.900 0.240 0.000 0.970 129 Y CA -0.513 57.763 58.100 0.292 0.000 1.180 129 Y CB 0.889 39.464 38.460 0.192 0.000 1.138 129 Y HN 0.335 nan 8.280 nan 0.000 0.510 130 L N 5.163 126.575 121.223 0.314 0.000 2.375 130 L HA 0.504 4.843 4.340 -0.001 0.000 0.271 130 L C -0.285 176.620 176.870 0.058 0.000 1.107 130 L CA -0.510 54.346 54.840 0.027 0.000 0.806 130 L CB 1.512 43.580 42.059 0.016 0.000 1.146 130 L HN 0.660 nan 8.230 nan 0.000 0.447 131 I N 2.112 122.646 120.570 -0.060 0.000 2.994 131 I HA 0.585 4.754 4.170 -0.001 0.000 0.306 131 I C -1.577 174.477 176.117 -0.105 0.000 1.195 131 I CA -0.564 60.718 61.300 -0.030 0.000 1.001 131 I CB 2.696 40.710 38.000 0.023 0.000 1.244 131 I HN 0.291 nan 8.210 nan 0.000 0.437 132 V N 6.127 125.980 119.914 -0.101 0.000 2.932 132 V HA 0.602 4.722 4.120 -0.001 0.000 0.307 132 V C -1.330 174.688 176.094 -0.128 0.000 1.147 132 V CA -0.527 61.697 62.300 -0.128 0.000 0.951 132 V CB 2.234 33.975 31.823 -0.136 0.000 1.031 132 V HN 0.842 nan 8.190 nan 0.000 0.426 133 R N 4.034 124.462 120.500 -0.119 0.000 2.445 133 R HA 0.688 5.027 4.340 -0.001 0.000 0.308 133 R C -0.453 175.796 176.300 -0.085 0.000 0.961 133 R CA -0.303 55.726 56.100 -0.118 0.000 0.862 133 R CB 1.806 32.045 30.300 -0.102 0.000 1.144 133 R HN 0.726 nan 8.270 nan 0.000 0.447 134 S N 2.463 118.110 115.700 -0.087 0.000 2.572 134 S HA 0.151 4.620 4.470 -0.001 0.000 0.279 134 S C 0.497 175.074 174.600 -0.038 0.000 1.341 134 S CA -0.604 57.562 58.200 -0.057 0.000 1.043 134 S CB 1.031 64.191 63.200 -0.067 0.000 0.887 134 S HN 0.490 nan 8.310 nan 0.000 0.516 135 V N 0.234 120.138 119.914 -0.017 0.000 3.513 135 V HA 0.378 4.497 4.120 -0.001 0.000 0.297 135 V C 1.318 177.394 176.094 -0.030 0.000 1.058 135 V CA -0.546 61.748 62.300 -0.009 0.000 1.003 135 V CB 0.499 32.337 31.823 0.023 0.000 1.236 135 V HN 0.858 nan 8.190 nan 0.000 0.436 136 D N 0.359 120.742 120.400 -0.028 0.000 2.123 136 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 136 D C 1.915 178.188 176.300 -0.045 0.000 0.976 136 D CA 2.017 55.997 54.000 -0.034 0.000 0.831 136 D CB 0.140 40.924 40.800 -0.027 0.000 0.974 136 D HN 0.914 nan 8.370 nan 0.000 0.469 137 T N -1.332 113.188 114.554 -0.058 0.000 3.085 137 T HA -0.016 4.334 4.350 -0.001 0.000 0.263 137 T C 1.136 175.786 174.700 -0.083 0.000 1.127 137 T CA -0.013 62.043 62.100 -0.073 0.000 1.103 137 T CB 0.285 69.098 68.868 -0.092 0.000 0.921 137 T HN 0.300 nan 8.240 nan 0.000 0.510 138 R N -0.701 119.750 120.500 -0.082 0.000 2.825 138 R HA 0.342 4.682 4.340 -0.001 0.000 0.274 138 R C -2.337 173.925 176.300 -0.064 0.000 1.026 138 R CA -0.959 55.093 56.100 -0.079 0.000 0.867 138 R CB 0.331 30.570 30.300 -0.101 0.000 1.268 138 R HN -0.141 nan 8.270 nan 0.000 0.491 139 N N 1.634 120.302 118.700 -0.054 0.000 2.455 139 N HA 0.416 5.155 4.740 -0.001 0.000 0.280 139 N C -0.501 174.987 175.510 -0.037 0.000 1.055 139 N CA -0.315 52.707 53.050 -0.047 0.000 0.961 139 N CB 0.957 39.418 38.487 -0.044 0.000 1.121 139 N HN 0.414 nan 8.380 nan 0.000 0.476 140 I N 0.949 121.499 120.570 -0.033 0.000 2.460 140 I HA 0.473 4.642 4.170 -0.001 0.000 0.298 140 I C -0.177 175.924 176.117 -0.027 0.000 0.989 140 I CA -1.004 60.287 61.300 -0.016 0.000 1.173 140 I CB 1.617 39.619 38.000 0.005 0.000 1.338 140 I HN -0.053 nan 8.210 nan 0.000 0.456 141 V N 6.440 126.350 119.914 -0.007 0.000 2.841 141 V HA 0.466 4.586 4.120 -0.001 0.000 0.310 141 V C -0.223 175.880 176.094 0.015 0.000 1.090 141 V CA -0.541 61.757 62.300 -0.004 0.000 0.930 141 V CB 2.783 34.608 31.823 0.003 0.000 1.014 141 V HN 0.494 nan 8.190 nan 0.000 0.425 142 L N 3.771 125.006 121.223 0.019 0.000 2.360 142 L HA 0.941 5.281 4.340 -0.001 0.000 0.271 142 L C 0.150 177.052 176.870 0.053 0.000 1.057 142 L CA -0.356 54.508 54.840 0.040 0.000 0.803 142 L CB 1.737 43.823 42.059 0.045 0.000 1.207 142 L HN 0.770 nan 8.230 nan 0.000 0.445 143 A N 1.500 124.363 122.820 0.070 0.000 2.587 143 A HA 0.734 5.054 4.320 -0.001 0.000 0.293 143 A C -1.272 176.361 177.584 0.081 0.000 1.087 143 A CA -0.489 51.585 52.037 0.062 0.000 0.692 143 A CB 1.813 20.847 19.000 0.057 0.000 1.291 143 A HN 0.306 nan 8.150 nan 0.000 0.407 144 V N 2.031 121.974 119.914 0.047 0.000 2.383 144 V HA 0.315 4.435 4.120 -0.001 0.000 0.275 144 V C -0.439 175.696 176.094 0.067 0.000 1.036 144 V CA -0.307 62.025 62.300 0.053 0.000 0.889 144 V CB 1.340 33.130 31.823 -0.055 0.000 0.985 144 V HN 0.843 nan 8.190 nan 0.000 0.459 145 D N 4.615 125.081 120.400 0.109 0.000 2.441 145 D HA 0.228 4.867 4.640 -0.001 0.000 0.221 145 D C 1.039 177.399 176.300 0.100 0.000 1.156 145 D CA -0.194 53.863 54.000 0.095 0.000 0.896 145 D CB 0.996 41.861 40.800 0.107 0.000 1.028 145 D HN 0.446 nan 8.370 nan 0.000 0.509 146 L N 2.518 123.781 121.223 0.068 0.000 2.263 146 L HA -0.177 4.162 4.340 -0.001 0.000 0.216 146 L C 1.970 178.897 176.870 0.095 0.000 1.111 146 L CA 0.926 55.806 54.840 0.067 0.000 0.773 146 L CB -0.181 41.900 42.059 0.036 0.000 0.906 146 L HN 0.373 nan 8.230 nan 0.000 0.439 147 E N 0.442 120.695 120.200 0.088 0.000 2.401 147 E HA -0.157 4.192 4.350 -0.001 0.000 0.199 147 E C 1.143 177.813 176.600 0.118 0.000 1.023 147 E CA 1.045 57.498 56.400 0.088 0.000 0.859 147 E CB 0.165 29.904 29.700 0.065 0.000 0.780 147 E HN 0.296 nan 8.360 nan 0.000 0.523 148 K N -0.794 119.699 120.400 0.154 0.000 2.592 148 K HA 0.239 4.558 4.320 -0.001 0.000 0.203 148 K C -1.238 175.551 176.600 0.314 0.000 1.070 148 K CA -0.176 56.231 56.287 0.199 0.000 1.062 148 K CB 1.748 34.346 32.500 0.165 0.000 0.814 148 K HN -0.150 nan 8.250 nan 0.000 0.502 149 V N 0.628 120.727 119.914 0.310 0.000 2.417 149 V HA 0.773 4.893 4.120 -0.001 0.000 0.291 149 V C 0.393 176.727 176.094 0.399 0.000 1.024 149 V CA -0.576 61.946 62.300 0.370 0.000 0.861 149 V CB 1.457 33.412 31.823 0.221 0.000 0.985 149 V HN 0.469 nan 8.190 nan 0.000 0.436 150 G N 4.334 113.440 108.800 0.511 0.000 2.341 150 G HA2 0.619 4.579 3.960 -0.001 0.000 0.299 150 G HA3 0.619 4.579 3.960 -0.001 0.000 0.299 150 G C -1.622 173.247 174.900 -0.052 0.000 1.274 150 G CA -0.449 44.868 45.100 0.361 0.000 0.853 150 G HN 0.805 nan 8.290 nan 0.000 0.493 151 K N -0.565 119.612 120.400 -0.372 0.000 2.578 151 K HA 0.473 4.792 4.320 -0.001 0.000 0.269 151 K C -1.164 175.174 176.600 -0.436 0.000 0.941 151 K CA -0.803 55.088 56.287 -0.659 0.000 0.847 151 K CB 1.898 34.209 32.500 -0.314 0.000 1.397 151 K HN 0.823 nan 8.250 nan 0.000 0.422 152 N N 0.990 119.469 118.700 -0.369 0.000 2.467 152 N HA 0.014 4.753 4.740 -0.001 0.000 0.262 152 N C 0.122 175.635 175.510 0.004 0.000 1.234 152 N CA 0.187 53.238 53.050 0.002 0.000 0.952 152 N CB 0.702 39.268 38.487 0.131 0.000 1.158 152 N HN 0.531 nan 8.380 nan 0.000 0.463 153 D N 0.176 120.609 120.400 0.055 0.000 2.149 153 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 153 D C 0.375 176.701 176.300 0.043 0.000 0.990 153 D CA 1.307 55.335 54.000 0.046 0.000 0.839 153 D CB -0.205 40.626 40.800 0.052 0.000 0.948 153 D HN 0.666 nan 8.370 nan 0.000 0.460 154 D N 0.529 120.959 120.400 0.048 0.000 2.371 154 D HA -0.043 4.597 4.640 -0.001 0.000 0.221 154 D C 0.572 176.961 176.300 0.149 0.000 0.986 154 D CA 0.031 54.072 54.000 0.069 0.000 0.899 154 D CB 0.041 40.874 40.800 0.055 0.000 0.902 154 D HN 0.046 nan 8.370 nan 0.000 0.530 155 V N 3.014 122.978 119.914 0.084 0.000 2.441 155 V HA -0.058 4.061 4.120 -0.001 0.000 0.279 155 V C -0.032 176.141 176.094 0.133 0.000 0.990 155 V CA 0.218 62.556 62.300 0.062 0.000 1.116 155 V CB -1.389 30.387 31.823 -0.078 0.000 0.977 155 V HN 0.025 nan 8.190 nan 0.000 0.470 156 F N 5.335 125.273 119.950 -0.020 0.000 2.508 156 F HA 0.812 5.338 4.527 -0.001 0.000 0.325 156 F C -1.031 174.789 175.800 0.033 0.000 1.090 156 F CA -2.152 55.852 58.000 0.006 0.000 0.945 156 F CB 1.511 40.515 39.000 0.007 0.000 1.156 156 F HN 0.242 nan 8.300 nan 0.000 0.463 157 L N 4.103 125.245 121.223 -0.135 0.000 2.353 157 L HA 0.450 4.789 4.340 -0.001 0.000 0.270 157 L C -0.169 176.749 176.870 0.080 0.000 1.003 157 L CA -0.047 54.681 54.840 -0.186 0.000 0.862 157 L CB 0.969 42.953 42.059 -0.125 0.000 1.221 157 L HN 0.866 nan 8.230 nan 0.000 0.430 158 T N 4.452 119.034 114.554 0.047 0.000 2.718 158 T HA 0.269 4.618 4.350 -0.001 0.000 0.265 158 T C 1.234 176.104 174.700 0.283 0.000 1.014 158 T CA 1.525 63.761 62.100 0.227 0.000 1.172 158 T CB -0.206 68.783 68.868 0.203 0.000 1.007 158 T HN 1.196 nan 8.240 nan 0.000 0.500 159 G N 2.432 111.333 108.800 0.168 0.000 2.162 159 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 159 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 159 G C -0.230 174.524 174.900 -0.243 0.000 0.976 159 G CA -0.061 45.033 45.100 -0.010 0.000 0.655 159 G HN 0.701 nan 8.290 nan 0.000 0.533 160 W N -0.220 121.108 121.300 0.047 0.000 3.033 160 W HA 0.631 5.291 4.660 -0.001 0.000 0.336 160 W C -0.757 175.771 176.519 0.016 0.000 1.173 160 W CA -0.888 56.472 57.345 0.024 0.000 1.185 160 W CB 1.366 30.820 29.460 -0.010 0.000 1.425 160 W HN -0.082 nan 8.180 nan 0.000 0.536 161 D N 1.944 122.504 120.400 0.267 0.000 2.217 161 D HA 0.422 5.061 4.640 -0.001 0.000 0.243 161 D C -0.485 175.903 176.300 0.146 0.000 1.054 161 D CA -0.354 53.742 54.000 0.161 0.000 0.838 161 D CB 1.750 42.617 40.800 0.112 0.000 1.162 161 D HN 0.173 nan 8.370 nan 0.000 0.472 162 I N 2.547 123.170 120.570 0.088 0.000 2.301 162 I HA 0.055 4.224 4.170 -0.001 0.000 0.292 162 I C 1.318 177.461 176.117 0.043 0.000 1.046 162 I CA -0.239 61.084 61.300 0.039 0.000 1.282 162 I CB 1.235 39.235 38.000 -0.001 0.000 1.409 162 I HN 0.255 nan 8.210 nan 0.000 0.484 163 E N 3.420 123.645 120.200 0.042 0.000 2.042 163 E HA -0.014 4.336 4.350 -0.001 0.000 0.189 163 E C 0.103 176.730 176.600 0.044 0.000 0.974 163 E CA 0.803 57.230 56.400 0.045 0.000 0.806 163 E CB 0.344 30.070 29.700 0.044 0.000 0.769 163 E HN 0.751 nan 8.360 nan 0.000 0.451 164 S N -1.521 114.208 115.700 0.048 0.000 2.565 164 S HA 0.455 4.925 4.470 -0.001 0.000 0.274 164 S C -1.607 173.083 174.600 0.150 0.000 1.144 164 S CA -0.999 57.248 58.200 0.078 0.000 0.849 164 S CB 0.708 63.936 63.200 0.047 0.000 1.103 164 S HN 0.039 nan 8.310 nan 0.000 0.455 165 F N 2.615 122.556 119.950 -0.016 0.000 2.500 165 F HA 0.708 5.235 4.527 -0.001 0.000 0.349 165 F C -0.133 175.688 175.800 0.035 0.000 1.127 165 F CA 0.210 58.210 58.000 0.000 0.000 0.998 165 F CB 1.536 40.537 39.000 0.002 0.000 1.237 165 F HN 1.075 nan 8.300 nan 0.000 0.439 166 T N 2.401 116.753 114.554 -0.337 0.000 2.883 166 T HA 0.932 5.281 4.350 -0.001 0.000 0.296 166 T C -1.057 173.373 174.700 -0.450 0.000 1.117 166 T CA -0.761 61.144 62.100 -0.325 0.000 1.006 166 T CB 1.704 70.481 68.868 -0.152 0.000 1.191 166 T HN 0.839 nan 8.240 nan 0.000 0.508 167 A N 1.224 123.782 122.820 -0.436 0.000 2.355 167 A HA 0.737 5.057 4.320 -0.001 0.000 0.324 167 A C -0.292 177.097 177.584 -0.325 0.000 1.117 167 A CA -0.853 50.832 52.037 -0.586 0.000 0.785 167 A CB 1.467 19.845 19.000 -1.037 0.000 1.254 167 A HN 0.930 nan 8.150 nan 0.000 0.453 168 V N 3.725 123.491 119.914 -0.246 0.000 2.405 168 V HA 0.099 4.218 4.120 -0.001 0.000 0.264 168 V C 1.739 177.760 176.094 -0.123 0.000 1.048 168 V CA 0.486 62.714 62.300 -0.120 0.000 0.966 168 V CB 0.665 32.465 31.823 -0.039 0.000 1.015 168 V HN 1.006 nan 8.190 nan 0.000 0.477 169 V N 2.581 122.438 119.914 -0.094 0.000 2.469 169 V HA -0.067 4.052 4.120 -0.001 0.000 0.251 169 V C 1.196 177.270 176.094 -0.032 0.000 1.064 169 V CA 1.209 63.468 62.300 -0.070 0.000 1.066 169 V CB -0.458 31.337 31.823 -0.045 0.000 0.667 169 V HN 0.653 nan 8.190 nan 0.000 0.461 170 K N 2.939 123.330 120.400 -0.016 0.000 2.267 170 K HA 0.416 4.736 4.320 -0.001 0.000 0.282 170 K C -2.362 174.252 176.600 0.023 0.000 1.078 170 K CA -2.426 53.865 56.287 0.006 0.000 0.903 170 K CB 0.675 33.180 32.500 0.009 0.000 1.111 170 K HN 0.359 nan 8.250 nan 0.000 0.475 171 P HA 0.074 nan 4.420 nan 0.000 0.270 171 P C -1.175 176.172 177.300 0.079 0.000 1.223 171 P CA -0.483 62.655 63.100 0.064 0.000 0.785 171 P CB 0.918 32.653 31.700 0.057 0.000 0.923 172 A N 2.387 125.278 122.820 0.119 0.000 2.252 172 A HA 0.403 4.722 4.320 -0.001 0.000 0.309 172 A C -0.158 177.573 177.584 0.245 0.000 1.285 172 A CA -0.515 51.610 52.037 0.146 0.000 0.900 172 A CB -0.308 18.760 19.000 0.112 0.000 1.157 172 A HN 0.450 nan 8.150 nan 0.000 0.536 173 N N 1.863 120.680 118.700 0.195 0.000 2.400 173 N HA 0.776 5.516 4.740 -0.001 0.000 0.288 173 N C -0.842 174.805 175.510 0.228 0.000 1.024 173 N CA -0.025 53.104 53.050 0.132 0.000 0.894 173 N CB 1.383 39.889 38.487 0.033 0.000 1.173 173 N HN 0.627 nan 8.380 nan 0.000 0.487 174 F N -1.193 118.745 119.950 -0.021 0.000 2.741 174 F HA 0.813 5.339 4.527 -0.001 0.000 0.313 174 F C -1.113 174.673 175.800 -0.023 0.000 1.153 174 F CA -1.564 56.422 58.000 -0.023 0.000 0.931 174 F CB 0.754 39.736 39.000 -0.030 0.000 1.335 174 F HN 0.343 nan 8.300 nan 0.000 0.460 175 A N 1.759 124.623 122.820 0.073 0.000 2.301 175 A HA 0.777 5.096 4.320 -0.001 0.000 0.312 175 A C -1.635 175.988 177.584 0.064 0.000 1.182 175 A CA -0.616 51.408 52.037 -0.021 0.000 0.826 175 A CB 1.255 20.265 19.000 0.016 0.000 1.134 175 A HN 1.126 nan 8.150 nan 0.000 0.501 176 L N 1.445 122.652 121.223 -0.028 0.000 2.491 176 L HA 0.441 4.780 4.340 -0.001 0.000 0.267 176 L C -0.075 176.796 176.870 0.001 0.000 0.971 176 L CA 0.170 55.036 54.840 0.043 0.000 0.857 176 L CB 0.534 42.634 42.059 0.068 0.000 1.226 176 L HN 0.955 nan 8.230 nan 0.000 0.408 177 E N 3.718 123.927 120.200 0.015 0.000 2.230 177 E HA -0.253 4.096 4.350 -0.001 0.000 0.206 177 E C -0.391 176.201 176.600 -0.013 0.000 1.309 177 E CA 0.882 57.282 56.400 0.001 0.000 0.697 177 E CB -0.742 28.957 29.700 -0.001 0.000 1.146 177 E HN 0.887 nan 8.360 nan 0.000 0.363 178 D N -0.814 119.579 120.400 -0.012 0.000 2.911 178 D HA -0.209 4.430 4.640 -0.001 0.000 0.227 178 D C -0.228 176.051 176.300 -0.034 0.000 1.164 178 D CA 1.236 55.224 54.000 -0.020 0.000 0.782 178 D CB -0.082 40.709 40.800 -0.015 0.000 1.094 178 D HN 0.278 nan 8.370 nan 0.000 0.425 179 R N -0.289 120.179 120.500 -0.053 0.000 2.740 179 R HA 0.475 4.815 4.340 -0.001 0.000 0.273 179 R C -0.391 175.838 176.300 -0.118 0.000 0.998 179 R CA -0.855 55.201 56.100 -0.073 0.000 0.900 179 R CB 1.534 31.792 30.300 -0.071 0.000 1.223 179 R HN 0.029 nan 8.270 nan 0.000 0.466 180 L N 1.202 122.349 121.223 -0.127 0.000 2.371 180 L HA 0.284 4.623 4.340 -0.001 0.000 0.272 180 L C -0.208 176.506 176.870 -0.261 0.000 1.124 180 L CA 0.312 55.042 54.840 -0.183 0.000 0.816 180 L CB 0.715 42.698 42.059 -0.127 0.000 1.129 180 L HN 0.562 nan 8.230 nan 0.000 0.448 181 E N 1.955 121.878 120.200 -0.461 0.000 2.234 181 E HA 0.374 4.724 4.350 -0.001 0.000 0.266 181 E C -1.546 174.756 176.600 -0.498 0.000 0.877 181 E CA -0.355 55.725 56.400 -0.534 0.000 0.758 181 E CB 1.784 31.023 29.700 -0.768 0.000 1.170 181 E HN 0.454 nan 8.360 nan 0.000 0.415 182 S N 3.850 119.412 115.700 -0.231 0.000 2.474 182 S HA 0.413 4.883 4.470 -0.001 0.000 0.321 182 S C -1.120 173.484 174.600 0.006 0.000 1.080 182 S CA -0.727 57.422 58.200 -0.085 0.000 1.106 182 S CB 0.286 63.456 63.200 -0.050 0.000 0.984 182 S HN 0.455 nan 8.310 nan 0.000 0.464 183 K N 5.424 125.894 120.400 0.116 0.000 2.345 183 K HA 0.614 4.933 4.320 -0.001 0.000 0.255 183 K C -1.490 175.223 176.600 0.189 0.000 0.934 183 K CA -0.739 55.654 56.287 0.178 0.000 0.801 183 K CB 0.982 33.649 32.500 0.278 0.000 1.137 183 K HN 0.570 nan 8.250 nan 0.000 0.424 184 L N 2.459 123.819 121.223 0.228 0.000 2.334 184 L HA 0.357 4.696 4.340 -0.001 0.000 0.273 184 L C -0.899 176.178 176.870 0.344 0.000 1.013 184 L CA -0.955 54.019 54.840 0.224 0.000 0.816 184 L CB 1.938 44.127 42.059 0.216 0.000 1.278 184 L HN 0.761 nan 8.230 nan 0.000 0.431 185 D N 1.808 122.338 120.400 0.216 0.000 2.472 185 D HA 0.218 4.857 4.640 -0.001 0.000 0.234 185 D C -1.122 175.181 176.300 0.005 0.000 1.088 185 D CA -0.199 53.929 54.000 0.213 0.000 0.882 185 D CB 0.373 41.354 40.800 0.302 0.000 1.037 185 D HN 0.127 nan 8.370 nan 0.000 0.520 186 Y N 1.870 122.161 120.300 -0.014 0.000 2.316 186 Y HA 0.281 4.830 4.550 -0.001 0.000 0.331 186 Y C 0.783 176.624 175.900 -0.099 0.000 1.083 186 Y CA -0.247 57.794 58.100 -0.097 0.000 1.206 186 Y CB 1.109 39.576 38.460 0.012 0.000 1.195 186 Y HN 0.137 nan 8.280 nan 0.000 0.497 187 Q N 3.860 123.604 119.800 -0.093 0.000 2.340 187 Q HA 0.469 4.809 4.340 -0.001 0.000 0.268 187 Q C -1.625 174.401 176.000 0.043 0.000 1.031 187 Q CA -1.212 54.514 55.803 -0.129 0.000 0.804 187 Q CB 2.823 31.440 28.738 -0.201 0.000 1.286 187 Q HN 0.478 nan 8.270 nan 0.000 0.448 188 L N 2.467 123.703 121.223 0.022 0.000 2.316 188 L HA 0.433 4.773 4.340 -0.001 0.000 0.280 188 L C -1.018 175.776 176.870 -0.126 0.000 1.006 188 L CA -0.210 54.666 54.840 0.061 0.000 0.836 188 L CB 1.251 43.259 42.059 -0.084 0.000 1.221 188 L HN 0.505 nan 8.230 nan 0.000 0.418 189 R N 6.088 126.551 120.500 -0.061 0.000 2.229 189 R HA 0.703 5.043 4.340 -0.001 0.000 0.328 189 R C -0.651 175.621 176.300 -0.048 0.000 1.009 189 R CA -0.301 55.759 56.100 -0.068 0.000 0.864 189 R CB 0.803 31.088 30.300 -0.026 0.000 1.085 189 R HN 0.800 nan 8.270 nan 0.000 0.453 190 I N -0.834 119.705 120.570 -0.052 0.000 3.042 190 I HA 0.678 4.848 4.170 -0.001 0.000 0.310 190 I C -0.772 175.470 176.117 0.209 0.000 1.117 190 I CA -0.889 60.436 61.300 0.042 0.000 1.003 190 I CB 2.596 40.537 38.000 -0.098 0.000 1.228 190 I HN 0.528 nan 8.210 nan 0.000 0.443 191 S N 2.533 118.436 115.700 0.338 0.000 2.547 191 S HA 0.530 4.999 4.470 -0.001 0.000 0.281 191 S C -0.680 174.096 174.600 0.293 0.000 1.118 191 S CA -0.939 57.472 58.200 0.351 0.000 0.947 191 S CB 1.971 65.296 63.200 0.208 0.000 1.053 191 S HN 0.944 nan 8.310 nan 0.000 0.482 192 R N 1.552 122.045 120.500 -0.012 0.000 2.491 192 R HA 0.148 4.487 4.340 -0.001 0.000 0.283 192 R C -0.372 175.775 176.300 -0.255 0.000 1.072 192 R CA -0.062 55.666 56.100 -0.621 0.000 1.048 192 R CB 0.348 30.109 30.300 -0.899 0.000 0.983 192 R HN 0.766 nan 8.270 nan 0.000 0.450 193 Q N 4.675 124.298 119.800 -0.296 0.000 2.369 193 Q HA 0.039 4.378 4.340 -0.001 0.000 0.247 193 Q C -0.268 175.637 176.000 -0.158 0.000 1.083 193 Q CA -0.190 55.490 55.803 -0.206 0.000 0.905 193 Q CB 0.419 29.069 28.738 -0.147 0.000 1.305 193 Q HN 0.720 nan 8.270 nan 0.000 0.465 194 Y N 0.040 120.304 120.300 -0.059 0.000 2.544 194 Y HA -0.028 4.521 4.550 -0.001 0.000 0.286 194 Y C 1.427 177.393 175.900 0.110 0.000 1.141 194 Y CA -0.394 57.625 58.100 -0.135 0.000 1.299 194 Y CB -0.298 37.924 38.460 -0.396 0.000 1.030 194 Y HN 0.571 nan 8.280 nan 0.000 0.543 195 F N 2.840 122.568 119.950 -0.369 0.000 2.039 195 F HA -0.408 4.118 4.527 -0.001 0.000 0.296 195 F C 2.719 178.511 175.800 -0.014 0.000 1.119 195 F CA 2.921 60.816 58.000 -0.175 0.000 1.211 195 F CB -0.877 37.985 39.000 -0.230 0.000 0.956 195 F HN 0.232 nan 8.300 nan 0.000 0.496 196 S N -1.069 114.771 115.700 0.234 0.000 2.419 196 S HA -0.265 4.204 4.470 -0.001 0.000 0.233 196 S C 1.909 176.410 174.600 -0.164 0.000 1.016 196 S CA 1.226 59.449 58.200 0.038 0.000 0.974 196 S CB -1.557 61.649 63.200 0.011 0.000 0.786 196 S HN 0.580 nan 8.310 nan 0.000 0.492 197 Y N 1.750 121.980 120.300 -0.116 0.000 2.315 197 Y HA -0.037 4.512 4.550 -0.001 0.000 0.288 197 Y C 2.166 177.974 175.900 -0.154 0.000 1.154 197 Y CA 1.037 59.051 58.100 -0.144 0.000 1.229 197 Y CB -0.643 37.678 38.460 -0.233 0.000 0.980 197 Y HN 0.282 nan 8.280 nan 0.000 0.540 198 I N 0.551 121.088 120.570 -0.055 0.000 2.090 198 I HA -0.225 3.944 4.170 -0.001 0.000 0.236 198 I C -0.383 175.626 176.117 -0.180 0.000 1.064 198 I CA 1.193 62.418 61.300 -0.124 0.000 1.324 198 I CB -1.468 36.423 38.000 -0.181 0.000 1.044 198 I HN 0.100 nan 8.210 nan 0.000 0.399 199 P HA -0.055 nan 4.420 nan 0.000 0.222 199 P C 0.856 178.094 177.300 -0.103 0.000 1.153 199 P CA 1.382 64.397 63.100 -0.141 0.000 0.798 199 P CB -0.133 31.504 31.700 -0.104 0.000 0.796 200 N N -0.681 117.955 118.700 -0.106 0.000 2.376 200 N HA 0.075 4.814 4.740 -0.001 0.000 0.177 200 N C 1.749 177.222 175.510 -0.062 0.000 1.024 200 N CA 0.888 53.901 53.050 -0.062 0.000 0.893 200 N CB 0.305 38.736 38.487 -0.093 0.000 0.980 200 N HN 0.275 nan 8.380 nan 0.000 0.439 201 I N -0.668 119.813 120.570 -0.147 0.000 3.814 201 I HA 0.108 4.277 4.170 -0.001 0.000 0.264 201 I C 1.677 177.565 176.117 -0.381 0.000 1.145 201 I CA -0.067 61.086 61.300 -0.246 0.000 1.375 201 I CB 0.403 38.386 38.000 -0.029 0.000 1.638 201 I HN -0.180 nan 8.210 nan 0.000 0.432 202 I N 1.353 121.790 120.570 -0.221 0.000 2.099 202 I HA -0.320 3.849 4.170 -0.001 0.000 0.239 202 I C 2.429 178.325 176.117 -0.369 0.000 1.066 202 I CA 1.856 63.020 61.300 -0.227 0.000 1.324 202 I CB -0.380 37.562 38.000 -0.097 0.000 1.037 202 I HN 0.203 nan 8.210 nan 0.000 0.401 203 L N 0.222 121.198 121.223 -0.412 0.000 2.017 203 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 203 L C -0.168 176.181 176.870 -0.869 0.000 1.073 203 L CA 1.654 56.081 54.840 -0.688 0.000 0.745 203 L CB -2.025 39.640 42.059 -0.657 0.000 0.894 203 L HN 0.156 nan 8.230 nan 0.000 0.432 204 P HA -0.240 nan 4.420 nan 0.000 0.216 204 P C 1.841 178.873 177.300 -0.447 0.000 1.153 204 P CA 1.670 64.564 63.100 -0.344 0.000 0.858 204 P CB -0.038 31.464 31.700 -0.329 0.000 0.789 205 M N -1.412 117.773 119.600 -0.691 0.000 2.117 205 M HA -0.151 4.329 4.480 -0.001 0.000 0.262 205 M C 1.785 177.825 176.300 -0.433 0.000 1.065 205 M CA 1.815 56.816 55.300 -0.498 0.000 1.114 205 M CB -0.537 31.804 32.600 -0.432 0.000 1.361 205 M HN -0.134 nan 8.290 nan 0.000 0.408 206 L N -0.617 120.248 121.223 -0.596 0.000 2.027 206 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 206 L C 2.362 178.609 176.870 -1.038 0.000 1.074 206 L CA 0.931 55.214 54.840 -0.928 0.000 0.745 206 L CB -0.834 40.693 42.059 -0.887 0.000 0.898 206 L HN 0.233 nan 8.230 nan 0.000 0.433 207 F N 0.958 120.552 119.950 -0.594 0.000 2.065 207 F HA -0.278 4.248 4.527 -0.001 0.000 0.298 207 F C 2.536 178.140 175.800 -0.326 0.000 1.112 207 F CA 1.700 59.484 58.000 -0.360 0.000 1.212 207 F CB -1.157 37.742 39.000 -0.169 0.000 0.975 207 F HN 0.082 nan 8.300 nan 0.000 0.476 208 I N -1.847 118.691 120.570 -0.053 0.000 2.226 208 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 208 I C 2.352 178.354 176.117 -0.192 0.000 1.100 208 I CA 1.327 62.601 61.300 -0.044 0.000 1.374 208 I CB -1.001 37.043 38.000 0.074 0.000 1.057 208 I HN 0.132 nan 8.210 nan 0.000 0.413 209 L N 0.863 121.829 121.223 -0.429 0.000 2.012 209 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 209 L C 2.332 178.615 176.870 -0.980 0.000 1.073 209 L CA 2.029 56.393 54.840 -0.793 0.000 0.748 209 L CB -0.862 40.551 42.059 -1.075 0.000 0.891 209 L HN 0.151 nan 8.230 nan 0.000 0.431 210 F N 0.005 119.465 119.950 -0.817 0.000 2.134 210 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 210 F C 2.538 178.132 175.800 -0.343 0.000 1.097 210 F CA 1.055 58.666 58.000 -0.648 0.000 1.264 210 F CB -1.257 37.584 39.000 -0.266 0.000 1.001 210 F HN 0.072 nan 8.300 nan 0.000 0.479 211 I N 0.099 120.632 120.570 -0.062 0.000 2.248 211 I HA -0.374 3.796 4.170 -0.001 0.000 0.248 211 I C 2.647 178.715 176.117 -0.082 0.000 1.107 211 I CA 1.801 63.072 61.300 -0.048 0.000 1.373 211 I CB -0.695 37.281 38.000 -0.041 0.000 1.055 211 I HN 0.234 nan 8.210 nan 0.000 0.418 212 S N 0.408 115.999 115.700 -0.182 0.000 2.400 212 S HA -0.207 4.263 4.470 -0.001 0.000 0.232 212 S C 1.667 176.174 174.600 -0.155 0.000 1.025 212 S CA 0.880 58.977 58.200 -0.172 0.000 0.993 212 S CB -0.525 62.533 63.200 -0.236 0.000 0.808 212 S HN 0.497 nan 8.310 nan 0.000 0.478 213 W N 2.859 124.024 121.300 -0.225 0.000 2.937 213 W HA 0.173 4.833 4.660 -0.001 0.000 0.245 213 W C 2.649 179.095 176.519 -0.121 0.000 1.306 213 W CA 0.735 57.877 57.345 -0.338 0.000 1.470 213 W CB -1.742 27.790 29.460 0.121 0.000 1.132 213 W HN 0.646 nan 8.180 nan 0.000 0.675 214 T N -2.313 112.339 114.554 0.163 0.000 2.962 214 T HA -0.025 4.325 4.350 -0.001 0.000 0.270 214 T C 1.995 176.789 174.700 0.157 0.000 1.088 214 T CA 1.292 63.529 62.100 0.227 0.000 1.127 214 T CB -0.342 68.570 68.868 0.073 0.000 0.883 214 T HN 0.000 nan 8.240 nan 0.000 0.493 215 A N 1.066 123.819 122.820 -0.111 0.000 2.076 215 A HA 0.097 4.416 4.320 -0.001 0.000 0.220 215 A C 1.695 179.218 177.584 -0.101 0.000 1.160 215 A CA 0.989 52.935 52.037 -0.152 0.000 0.653 215 A CB -1.115 17.720 19.000 -0.274 0.000 0.801 215 A HN 0.561 nan 8.150 nan 0.000 0.455 216 F N -2.247 117.737 119.950 0.057 0.000 2.699 216 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 216 F C 1.350 176.960 175.800 -0.317 0.000 1.154 216 F CA -0.254 57.610 58.000 -0.227 0.000 1.457 216 F CB -0.340 38.350 39.000 -0.518 0.000 1.106 216 F HN 0.457 nan 8.300 nan 0.000 0.585 217 W N -0.093 121.275 121.300 0.113 0.000 2.771 217 W HA 0.352 5.012 4.660 -0.001 0.000 0.412 217 W C 0.388 176.936 176.519 0.049 0.000 0.965 217 W CA -0.140 57.252 57.345 0.078 0.000 2.045 217 W CB 0.354 29.851 29.460 0.062 0.000 1.176 217 W HN -0.182 nan 8.180 nan 0.000 0.634 218 S N 0.030 115.844 115.700 0.189 0.000 2.538 218 S HA 0.349 4.819 4.470 -0.001 0.000 0.288 218 S C 0.725 175.386 174.600 0.102 0.000 1.108 218 S CA -0.229 58.050 58.200 0.131 0.000 0.971 218 S CB 1.513 64.775 63.200 0.103 0.000 1.041 218 S HN 0.082 nan 8.310 nan 0.000 0.483 219 T N 0.530 115.140 114.554 0.093 0.000 3.122 219 T HA 0.230 4.580 4.350 -0.001 0.000 0.250 219 T C 0.652 175.423 174.700 0.118 0.000 1.067 219 T CA -0.151 62.005 62.100 0.092 0.000 0.966 219 T CB -0.003 68.906 68.868 0.069 0.000 1.002 219 T HN 0.463 nan 8.240 nan 0.000 0.542 220 S N 1.134 116.901 115.700 0.112 0.000 2.399 220 S HA 0.259 4.728 4.470 -0.001 0.000 0.301 220 S C 0.702 175.393 174.600 0.152 0.000 1.093 220 S CA -0.859 57.411 58.200 0.118 0.000 1.077 220 S CB -0.013 63.229 63.200 0.070 0.000 0.980 220 S HN 0.367 nan 8.310 nan 0.000 0.494 221 Y N 5.437 125.761 120.300 0.040 0.000 2.097 221 Y HA -0.179 4.370 4.550 -0.001 0.000 0.282 221 Y C 2.147 178.002 175.900 -0.075 0.000 1.152 221 Y CA 2.515 60.587 58.100 -0.046 0.000 1.136 221 Y CB -0.331 37.984 38.460 -0.242 0.000 0.975 221 Y HN 0.787 nan 8.280 nan 0.000 0.498 222 E N 0.486 120.617 120.200 -0.115 0.000 2.085 222 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 222 E C 2.411 178.918 176.600 -0.155 0.000 0.994 222 E CA 1.349 57.622 56.400 -0.212 0.000 0.801 222 E CB -1.418 28.218 29.700 -0.107 0.000 0.743 222 E HN 0.495 nan 8.360 nan 0.000 0.453 223 A N 2.365 125.144 122.820 -0.067 0.000 1.865 223 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 223 A C 2.062 179.608 177.584 -0.063 0.000 1.191 223 A CA 1.913 53.923 52.037 -0.046 0.000 0.623 223 A CB -0.677 18.320 19.000 -0.005 0.000 0.826 223 A HN 0.203 nan 8.150 nan 0.000 0.444 224 N N 0.211 118.882 118.700 -0.048 0.000 2.043 224 N HA -0.142 4.597 4.740 -0.001 0.000 0.193 224 N C 1.675 177.129 175.510 -0.094 0.000 1.037 224 N CA 1.589 54.611 53.050 -0.047 0.000 0.851 224 N CB -0.999 37.501 38.487 0.022 0.000 1.027 224 N HN 0.211 nan 8.380 nan 0.000 0.422 225 V N 1.222 121.016 119.914 -0.200 0.000 2.380 225 V HA -0.264 3.856 4.120 -0.001 0.000 0.251 225 V C 2.187 178.196 176.094 -0.142 0.000 1.063 225 V CA 1.953 64.111 62.300 -0.236 0.000 1.055 225 V CB -0.830 30.702 31.823 -0.485 0.000 0.657 225 V HN 0.409 nan 8.190 nan 0.000 0.455 226 T N -0.174 114.302 114.554 -0.129 0.000 2.737 226 T HA -0.106 4.243 4.350 -0.001 0.000 0.265 226 T C 1.854 176.521 174.700 -0.056 0.000 1.038 226 T CA 1.511 63.561 62.100 -0.084 0.000 1.144 226 T CB -0.255 68.570 68.868 -0.073 0.000 0.866 226 T HN 0.293 nan 8.240 nan 0.000 0.434 227 L N 0.746 121.939 121.223 -0.051 0.000 2.012 227 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 227 L C 2.629 179.491 176.870 -0.014 0.000 1.073 227 L CA 1.206 56.025 54.840 -0.035 0.000 0.748 227 L CB -0.574 41.459 42.059 -0.044 0.000 0.891 227 L HN 0.163 nan 8.230 nan 0.000 0.431 228 V N -1.411 118.496 119.914 -0.011 0.000 2.379 228 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 228 V C 2.268 178.402 176.094 0.066 0.000 1.044 228 V CA 1.243 63.579 62.300 0.060 0.000 1.036 228 V CB -0.084 31.770 31.823 0.053 0.000 0.664 228 V HN 0.190 nan 8.190 nan 0.000 0.453 229 V N -0.438 119.475 119.914 -0.002 0.000 2.379 229 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 229 V C 2.585 178.635 176.094 -0.074 0.000 1.044 229 V CA 2.076 64.356 62.300 -0.034 0.000 1.036 229 V CB -0.442 31.357 31.823 -0.040 0.000 0.664 229 V HN 0.509 nan 8.190 nan 0.000 0.453 230 S N 0.658 116.324 115.700 -0.058 0.000 2.351 230 S HA -0.242 4.227 4.470 -0.001 0.000 0.220 230 S C 2.253 176.799 174.600 -0.089 0.000 1.035 230 S CA 2.297 60.458 58.200 -0.065 0.000 1.031 230 S CB -0.565 62.614 63.200 -0.036 0.000 0.928 230 S HN 0.865 nan 8.310 nan 0.000 0.433 231 T N 1.420 115.948 114.554 -0.044 0.000 2.759 231 T HA -0.098 4.251 4.350 -0.001 0.000 0.269 231 T C 1.773 176.336 174.700 -0.227 0.000 1.042 231 T CA 1.327 63.412 62.100 -0.025 0.000 1.140 231 T CB -0.682 68.255 68.868 0.115 0.000 0.864 231 T HN 0.234 nan 8.240 nan 0.000 0.455 232 L N 0.847 121.826 121.223 -0.407 0.000 2.079 232 L HA 0.105 4.444 4.340 -0.001 0.000 0.210 232 L C 2.280 178.856 176.870 -0.490 0.000 1.081 232 L CA 1.312 55.661 54.840 -0.819 0.000 0.752 232 L CB -0.722 41.033 42.059 -0.506 0.000 0.896 232 L HN 0.329 nan 8.230 nan 0.000 0.433 233 I N -0.501 119.841 120.570 -0.379 0.000 2.202 233 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 233 I C 2.571 178.212 176.117 -0.793 0.000 1.091 233 I CA 1.149 62.136 61.300 -0.522 0.000 1.368 233 I CB -0.528 37.225 38.000 -0.411 0.000 1.058 233 I HN 0.368 nan 8.210 nan 0.000 0.410 234 A N -0.155 122.389 122.820 -0.461 0.000 1.978 234 A HA -0.318 4.001 4.320 -0.001 0.000 0.220 234 A C 2.132 179.627 177.584 -0.147 0.000 1.170 234 A CA 2.104 53.983 52.037 -0.264 0.000 0.636 234 A CB -0.950 18.055 19.000 0.009 0.000 0.810 234 A HN 0.532 nan 8.150 nan 0.000 0.448 235 H N -0.200 118.710 119.070 -0.268 0.000 2.353 235 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 235 H C 1.707 176.921 175.328 -0.190 0.000 1.090 235 H CA 1.930 57.863 56.048 -0.192 0.000 1.327 235 H CB -0.286 29.191 29.762 -0.475 0.000 1.383 235 H HN 0.418 nan 8.280 nan 0.000 0.508 236 I N -0.301 120.073 120.570 -0.326 0.000 2.194 236 I HA -0.315 3.854 4.170 -0.001 0.000 0.246 236 I C 1.703 177.747 176.117 -0.121 0.000 1.093 236 I CA 0.999 62.174 61.300 -0.208 0.000 1.355 236 I CB -0.336 37.545 38.000 -0.199 0.000 1.046 236 I HN 0.210 nan 8.210 nan 0.000 0.413 237 F N 0.244 120.105 119.950 -0.150 0.000 2.095 237 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 237 F C 2.286 177.931 175.800 -0.258 0.000 1.104 237 F CA 1.282 59.143 58.000 -0.231 0.000 1.232 237 F CB -1.494 37.301 39.000 -0.341 0.000 0.987 237 F HN -0.024 nan 8.300 nan 0.000 0.475 238 F N 0.416 120.391 119.950 0.041 0.000 2.134 238 F HA -0.205 4.321 4.527 -0.001 0.000 0.299 238 F C 2.439 178.194 175.800 -0.075 0.000 1.097 238 F CA 1.446 59.427 58.000 -0.032 0.000 1.264 238 F CB -1.234 37.720 39.000 -0.076 0.000 1.001 238 F HN -0.008 nan 8.300 nan 0.000 0.479 239 N N 1.237 119.926 118.700 -0.019 0.000 2.036 239 N HA -0.221 4.518 4.740 -0.001 0.000 0.195 239 N C 1.882 177.429 175.510 0.062 0.000 1.037 239 N CA 1.850 54.897 53.050 -0.006 0.000 0.855 239 N CB -0.569 37.913 38.487 -0.008 0.000 1.033 239 N HN 0.305 nan 8.380 nan 0.000 0.423 240 I N 0.142 120.753 120.570 0.069 0.000 2.163 240 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 240 I C 2.265 178.413 176.117 0.051 0.000 1.085 240 I CA 0.691 62.030 61.300 0.066 0.000 1.347 240 I CB -0.315 37.738 38.000 0.089 0.000 1.044 240 I HN 0.196 nan 8.210 nan 0.000 0.408 241 L N 0.511 121.769 121.223 0.057 0.000 1.971 241 L HA -0.207 4.133 4.340 -0.001 0.000 0.215 241 L C 2.470 179.392 176.870 0.087 0.000 1.072 241 L CA 1.885 56.760 54.840 0.058 0.000 0.758 241 L CB -0.700 41.403 42.059 0.073 0.000 0.889 241 L HN -0.009 nan 8.230 nan 0.000 0.433 242 V N 0.872 120.862 119.914 0.127 0.000 2.252 242 V HA -0.356 3.764 4.120 -0.001 0.000 0.249 242 V C 2.667 178.795 176.094 0.055 0.000 1.056 242 V CA 2.237 64.620 62.300 0.138 0.000 1.022 242 V CB -1.012 30.905 31.823 0.158 0.000 0.641 242 V HN 0.793 nan 8.190 nan 0.000 0.445 243 E N 0.814 121.029 120.200 0.026 0.000 2.338 243 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 243 E C 1.932 178.504 176.600 -0.047 0.000 1.007 243 E CA 1.610 57.992 56.400 -0.031 0.000 0.849 243 E CB -0.470 29.218 29.700 -0.020 0.000 0.774 243 E HN 0.741 nan 8.360 nan 0.000 0.506 244 T N -1.547 112.999 114.554 -0.013 0.000 3.023 244 T HA 0.002 4.351 4.350 -0.001 0.000 0.266 244 T C 1.565 176.255 174.700 -0.017 0.000 1.093 244 T CA 0.717 62.807 62.100 -0.016 0.000 1.129 244 T CB -0.125 68.742 68.868 -0.001 0.000 0.899 244 T HN 0.042 nan 8.240 nan 0.000 0.491 245 N N 0.546 119.244 118.700 -0.003 0.000 2.422 245 N HA 0.285 5.024 4.740 -0.001 0.000 0.181 245 N C 0.114 175.573 175.510 -0.086 0.000 1.080 245 N CA 0.181 53.242 53.050 0.019 0.000 0.893 245 N CB 0.117 38.679 38.487 0.126 0.000 0.973 245 N HN 0.484 nan 8.380 nan 0.000 0.456 246 L N 1.120 122.211 121.223 -0.221 0.000 2.319 246 L HA 0.504 4.844 4.340 -0.001 0.000 0.267 246 L C -2.141 174.500 176.870 -0.382 0.000 1.011 246 L CA -1.841 52.720 54.840 -0.466 0.000 0.818 246 L CB 2.231 43.925 42.059 -0.608 0.000 1.316 246 L HN -0.141 nan 8.230 nan 0.000 0.432 247 P HA 0.205 nan 4.420 nan 0.000 0.279 247 P C -1.460 175.648 177.300 -0.320 0.000 1.276 247 P CA -0.719 62.194 63.100 -0.312 0.000 0.801 247 P CB 0.805 32.351 31.700 -0.256 0.000 1.127 248 K N 0.382 120.658 120.400 -0.207 0.000 2.285 248 K HA 0.319 4.639 4.320 -0.001 0.000 0.286 248 K C 0.390 176.858 176.600 -0.220 0.000 1.072 248 K CA -0.202 55.967 56.287 -0.196 0.000 0.913 248 K CB 0.222 32.645 32.500 -0.128 0.000 1.067 248 K HN 0.484 nan 8.250 nan 0.000 0.479 249 T N -0.294 114.063 114.554 -0.327 0.000 2.928 249 T HA 0.371 4.720 4.350 -0.001 0.000 0.284 249 T C -1.810 172.653 174.700 -0.394 0.000 1.008 249 T CA -1.809 59.999 62.100 -0.487 0.000 1.057 249 T CB 1.369 69.595 68.868 -1.070 0.000 1.018 249 T HN 0.297 nan 8.240 nan 0.000 0.493 250 P HA 0.236 nan 4.420 nan 0.000 0.253 250 P C -1.098 176.213 177.300 0.019 0.000 1.459 250 P CA -0.236 62.815 63.100 -0.082 0.000 0.908 250 P CB -0.826 30.894 31.700 0.034 0.000 1.470 251 Y N -3.854 116.469 120.300 0.038 0.000 2.588 251 Y HA 0.702 5.251 4.550 -0.001 0.000 0.343 251 Y C -0.190 175.759 175.900 0.081 0.000 1.065 251 Y CA -2.376 55.754 58.100 0.049 0.000 1.038 251 Y CB 0.401 38.897 38.460 0.059 0.000 1.297 251 Y HN -0.354 nan 8.280 nan 0.000 0.467 252 M N 2.840 122.620 119.600 0.300 0.000 2.238 252 M HA 0.356 4.835 4.480 -0.001 0.000 0.347 252 M C 0.097 176.701 176.300 0.508 0.000 1.173 252 M CA 0.179 55.653 55.300 0.290 0.000 1.147 252 M CB 0.842 33.627 32.600 0.307 0.000 1.547 252 M HN 0.924 nan 8.290 nan 0.000 0.455 253 T N 1.476 116.254 114.554 0.374 0.000 2.944 253 T HA 0.291 4.640 4.350 -0.001 0.000 0.284 253 T C 0.839 175.668 174.700 0.216 0.000 1.010 253 T CA -0.550 61.816 62.100 0.443 0.000 1.025 253 T CB 0.521 69.581 68.868 0.320 0.000 1.079 253 T HN 0.708 nan 8.240 nan 0.000 0.516 254 Y N 1.601 121.830 120.300 -0.118 0.000 2.070 254 Y HA -0.191 4.358 4.550 -0.001 0.000 0.280 254 Y C 2.707 178.468 175.900 -0.231 0.000 1.148 254 Y CA 2.273 59.945 58.100 -0.713 0.000 1.125 254 Y CB -0.842 37.366 38.460 -0.419 0.000 0.975 254 Y HN 0.768 nan 8.280 nan 0.000 0.492 255 T N -0.014 114.457 114.554 -0.140 0.000 2.684 255 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 255 T C 1.915 176.596 174.700 -0.032 0.000 1.036 255 T CA 1.419 63.448 62.100 -0.118 0.000 1.148 255 T CB -1.171 67.769 68.868 0.121 0.000 0.863 255 T HN 0.668 nan 8.240 nan 0.000 0.436 256 G N 1.250 110.078 108.800 0.047 0.000 2.476 256 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.218 256 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.218 256 G C 1.820 176.805 174.900 0.142 0.000 1.164 256 G CA 1.123 46.280 45.100 0.094 0.000 0.768 256 G HN 0.612 nan 8.290 nan 0.000 0.560 257 A N 0.742 123.609 122.820 0.079 0.000 1.858 257 A HA 0.041 4.360 4.320 -0.001 0.000 0.216 257 A C 2.434 180.116 177.584 0.163 0.000 1.190 257 A CA 1.409 53.538 52.037 0.154 0.000 0.617 257 A CB -0.394 18.664 19.000 0.097 0.000 0.827 257 A HN 0.383 nan 8.150 nan 0.000 0.443 258 I N 0.353 120.903 120.570 -0.034 0.000 2.099 258 I HA -0.294 3.875 4.170 -0.001 0.000 0.239 258 I C 2.334 178.558 176.117 0.178 0.000 1.066 258 I CA 1.400 62.700 61.300 -0.000 0.000 1.324 258 I CB -0.473 37.422 38.000 -0.176 0.000 1.037 258 I HN 0.310 nan 8.210 nan 0.000 0.401 259 I N 0.451 121.140 120.570 0.199 0.000 2.145 259 I HA -0.368 3.802 4.170 -0.001 0.000 0.244 259 I C 2.661 179.102 176.117 0.539 0.000 1.075 259 I CA 2.133 63.642 61.300 0.347 0.000 1.332 259 I CB -1.082 37.068 38.000 0.250 0.000 1.033 259 I HN 0.247 nan 8.210 nan 0.000 0.410 260 F N 1.266 121.430 119.950 0.357 0.000 2.084 260 F HA -0.245 4.281 4.527 -0.001 0.000 0.296 260 F C 2.827 178.892 175.800 0.442 0.000 1.111 260 F CA 1.661 59.913 58.000 0.420 0.000 1.224 260 F CB -0.200 38.942 39.000 0.236 0.000 0.991 260 F HN -0.127 nan 8.300 nan 0.000 0.471 261 M N 0.382 120.176 119.600 0.323 0.000 2.089 261 M HA -0.283 4.197 4.480 -0.001 0.000 0.257 261 M C 2.157 178.675 176.300 0.363 0.000 1.071 261 M CA 2.107 57.571 55.300 0.274 0.000 1.096 261 M CB -0.524 32.291 32.600 0.358 0.000 1.330 261 M HN 0.332 nan 8.290 nan 0.000 0.403 262 I N -0.638 120.131 120.570 0.332 0.000 2.335 262 I HA -0.344 3.826 4.170 -0.001 0.000 0.251 262 I C 1.902 178.168 176.117 0.249 0.000 1.129 262 I CA 1.466 62.900 61.300 0.223 0.000 1.402 262 I CB -0.473 37.475 38.000 -0.088 0.000 1.069 262 I HN 0.303 nan 8.210 nan 0.000 0.424 263 Y N 0.426 120.829 120.300 0.171 0.000 2.165 263 Y HA -0.250 4.299 4.550 -0.001 0.000 0.286 263 Y C 2.362 178.384 175.900 0.203 0.000 1.155 263 Y CA 1.424 59.633 58.100 0.182 0.000 1.164 263 Y CB -0.434 38.021 38.460 -0.008 0.000 0.978 263 Y HN 0.088 nan 8.280 nan 0.000 0.513 264 L N -1.788 119.569 121.223 0.224 0.000 2.079 264 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 264 L C 2.082 179.104 176.870 0.253 0.000 1.081 264 L CA 1.347 56.284 54.840 0.162 0.000 0.752 264 L CB -0.668 41.396 42.059 0.008 0.000 0.896 264 L HN 0.186 nan 8.230 nan 0.000 0.433 265 F N -1.452 118.642 119.950 0.240 0.000 2.134 265 F HA -0.243 4.283 4.527 -0.001 0.000 0.299 265 F C 2.302 178.287 175.800 0.309 0.000 1.097 265 F CA 1.383 59.558 58.000 0.293 0.000 1.264 265 F CB -0.473 38.699 39.000 0.286 0.000 1.001 265 F HN -0.058 nan 8.300 nan 0.000 0.479 266 Y N -1.628 118.916 120.300 0.406 0.000 2.200 266 Y HA -0.242 4.308 4.550 -0.001 0.000 0.290 266 Y C 2.304 178.379 175.900 0.292 0.000 1.137 266 Y CA 1.427 59.694 58.100 0.278 0.000 1.163 266 Y CB -0.941 37.598 38.460 0.131 0.000 0.988 266 Y HN 0.021 nan 8.280 nan 0.000 0.518 267 F N 0.030 120.181 119.950 0.335 0.000 2.069 267 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 267 F C 2.209 178.135 175.800 0.209 0.000 1.113 267 F CA 1.524 59.660 58.000 0.225 0.000 1.214 267 F CB -0.749 38.349 39.000 0.162 0.000 0.978 267 F HN -0.194 nan 8.300 nan 0.000 0.474 268 V N 0.426 120.503 119.914 0.270 0.000 2.343 268 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 268 V C 2.737 179.023 176.094 0.321 0.000 1.051 268 V CA 1.696 64.110 62.300 0.190 0.000 1.036 268 V CB -1.717 30.176 31.823 0.115 0.000 0.654 268 V HN 0.483 nan 8.190 nan 0.000 0.451 269 A N -0.075 123.031 122.820 0.475 0.000 1.892 269 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 269 A C 2.438 180.113 177.584 0.151 0.000 1.188 269 A CA 2.396 54.617 52.037 0.306 0.000 0.631 269 A CB -0.855 18.266 19.000 0.202 0.000 0.822 269 A HN 0.333 nan 8.150 nan 0.000 0.447 270 V N 0.747 120.714 119.914 0.089 0.000 2.287 270 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 270 V C 2.483 178.562 176.094 -0.024 0.000 1.053 270 V CA 1.895 64.206 62.300 0.017 0.000 1.027 270 V CB -0.656 31.153 31.823 -0.023 0.000 0.646 270 V HN 0.542 nan 8.190 nan 0.000 0.447 271 I N -0.064 120.425 120.570 -0.136 0.000 2.091 271 I HA -0.259 3.910 4.170 -0.001 0.000 0.239 271 I C 2.639 178.762 176.117 0.010 0.000 1.061 271 I CA 1.961 63.192 61.300 -0.115 0.000 1.317 271 I CB -1.389 36.516 38.000 -0.159 0.000 1.031 271 I HN 0.442 nan 8.210 nan 0.000 0.401 272 E N 1.391 121.643 120.200 0.087 0.000 2.070 272 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 272 E C 2.369 179.043 176.600 0.124 0.000 1.004 272 E CA 1.564 58.038 56.400 0.123 0.000 0.805 272 E CB -0.168 29.658 29.700 0.210 0.000 0.744 272 E HN 0.277 nan 8.360 nan 0.000 0.451 273 V N 0.852 120.852 119.914 0.143 0.000 2.392 273 V HA -0.265 3.854 4.120 -0.001 0.000 0.249 273 V C 2.450 178.654 176.094 0.184 0.000 1.059 273 V CA 2.198 64.601 62.300 0.172 0.000 1.051 273 V CB -0.682 31.238 31.823 0.162 0.000 0.658 273 V HN 0.345 nan 8.190 nan 0.000 0.455 274 T N -0.594 114.042 114.554 0.135 0.000 2.737 274 T HA -0.141 4.208 4.350 -0.001 0.000 0.265 274 T C 1.928 176.652 174.700 0.040 0.000 1.038 274 T CA 1.586 63.728 62.100 0.070 0.000 1.144 274 T CB -0.188 68.708 68.868 0.046 0.000 0.866 274 T HN 0.272 nan 8.240 nan 0.000 0.434 275 V N 1.739 121.674 119.914 0.036 0.000 2.255 275 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 275 V C 2.727 178.865 176.094 0.073 0.000 1.051 275 V CA 1.964 64.288 62.300 0.040 0.000 1.018 275 V CB -0.731 31.099 31.823 0.013 0.000 0.641 275 V HN 0.514 nan 8.190 nan 0.000 0.445 276 Q N -0.306 119.531 119.800 0.061 0.000 2.045 276 Q HA -0.347 3.993 4.340 -0.001 0.000 0.206 276 Q C 2.267 178.286 176.000 0.033 0.000 0.991 276 Q CA 2.760 58.593 55.803 0.050 0.000 0.851 276 Q CB -0.327 28.455 28.738 0.072 0.000 0.911 276 Q HN 0.864 nan 8.270 nan 0.000 0.418 277 H N -0.822 118.190 119.070 -0.097 0.000 2.293 277 H HA -0.201 4.354 4.556 -0.001 0.000 0.300 277 H C 1.848 177.083 175.328 -0.156 0.000 1.082 277 H CA 2.230 58.145 56.048 -0.221 0.000 1.308 277 H CB -0.734 28.602 29.762 -0.709 0.000 1.375 277 H HN 0.432 nan 8.280 nan 0.000 0.495 278 Y N 0.581 120.727 120.300 -0.257 0.000 2.069 278 Y HA -0.309 4.240 4.550 -0.001 0.000 0.278 278 Y C 2.373 178.146 175.900 -0.212 0.000 1.175 278 Y CA 2.168 60.126 58.100 -0.236 0.000 1.134 278 Y CB -0.399 37.996 38.460 -0.107 0.000 0.965 278 Y HN 0.233 nan 8.280 nan 0.000 0.498 279 L N 0.288 121.502 121.223 -0.015 0.000 2.012 279 L HA -0.288 4.052 4.340 -0.001 0.000 0.210 279 L C 2.577 179.345 176.870 -0.170 0.000 1.073 279 L CA 2.107 56.904 54.840 -0.072 0.000 0.748 279 L CB -0.729 41.331 42.059 0.000 0.000 0.891 279 L HN 0.202 nan 8.230 nan 0.000 0.431 280 K N 0.298 120.593 120.400 -0.175 0.000 2.044 280 K HA -0.198 4.121 4.320 -0.001 0.000 0.210 280 K C 1.928 178.380 176.600 -0.247 0.000 1.049 280 K CA 1.855 58.034 56.287 -0.180 0.000 0.927 280 K CB -0.206 32.208 32.500 -0.144 0.000 0.713 280 K HN 0.071 nan 8.250 nan 0.000 0.443 281 V N 1.401 121.075 119.914 -0.400 0.000 2.594 281 V HA -0.162 3.957 4.120 -0.001 0.000 0.253 281 V C 1.884 177.795 176.094 -0.305 0.000 1.069 281 V CA 1.889 63.964 62.300 -0.374 0.000 1.082 281 V CB -0.417 31.108 31.823 -0.496 0.000 0.680 281 V HN 0.429 nan 8.190 nan 0.000 0.469 282 E N -0.471 119.522 120.200 -0.344 0.000 2.403 282 E HA 0.091 4.440 4.350 -0.001 0.000 0.188 282 E C 0.601 177.098 176.600 -0.171 0.000 1.056 282 E CA 0.145 56.373 56.400 -0.285 0.000 0.892 282 E CB 0.087 29.568 29.700 -0.365 0.000 1.049 282 E HN 0.471 nan 8.360 nan 0.000 0.465 283 S N 0.961 116.570 115.700 -0.151 0.000 3.682 283 S HA -0.206 4.264 4.470 -0.001 0.000 0.354 283 S C -0.208 174.344 174.600 -0.079 0.000 1.034 283 S CA 1.147 59.286 58.200 -0.101 0.000 1.084 283 S CB -1.129 62.022 63.200 -0.081 0.000 0.903 283 S HN 0.642 nan 8.310 nan 0.000 0.470 284 Q N -2.292 117.458 119.800 -0.083 0.000 3.300 284 Q HA 0.383 4.723 4.340 -0.001 0.000 0.271 284 Q C -2.863 173.107 176.000 -0.049 0.000 0.926 284 Q CA -1.800 53.970 55.803 -0.056 0.000 0.788 284 Q CB 1.172 29.884 28.738 -0.044 0.000 1.385 284 Q HN 0.155 nan 8.270 nan 0.000 0.424 285 P HA -0.080 nan 4.420 nan 0.000 0.223 285 P C 1.168 178.451 177.300 -0.028 0.000 1.151 285 P CA 1.493 64.571 63.100 -0.037 0.000 0.787 285 P CB 0.305 31.986 31.700 -0.032 0.000 0.788 286 A N 0.039 122.842 122.820 -0.027 0.000 1.929 286 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 286 A C 2.233 179.801 177.584 -0.026 0.000 1.176 286 A CA 1.044 53.066 52.037 -0.024 0.000 0.628 286 A CB -0.697 18.290 19.000 -0.022 0.000 0.816 286 A HN 0.043 nan 8.150 nan 0.000 0.444 287 R N -0.373 120.112 120.500 -0.024 0.000 2.066 287 R HA -0.045 4.294 4.340 -0.001 0.000 0.232 287 R C 2.553 178.838 176.300 -0.025 0.000 1.131 287 R CA 1.195 57.282 56.100 -0.022 0.000 0.955 287 R CB -0.715 29.577 30.300 -0.015 0.000 0.851 287 R HN 0.481 nan 8.270 nan 0.000 0.432 288 A N 1.906 124.714 122.820 -0.021 0.000 1.884 288 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 288 A C 2.484 180.050 177.584 -0.029 0.000 1.197 288 A CA 2.234 54.260 52.037 -0.018 0.000 0.637 288 A CB -0.896 18.094 19.000 -0.018 0.000 0.827 288 A HN 0.418 nan 8.150 nan 0.000 0.450 289 A N -0.095 122.706 122.820 -0.031 0.000 1.948 289 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 289 A C 2.455 180.002 177.584 -0.061 0.000 1.177 289 A CA 2.738 54.750 52.037 -0.041 0.000 0.636 289 A CB -0.908 18.073 19.000 -0.031 0.000 0.815 289 A HN 1.155 nan 8.150 nan 0.000 0.449 290 S N -0.998 114.669 115.700 -0.055 0.000 2.478 290 S HA 0.127 4.596 4.470 -0.001 0.000 0.222 290 S C 1.732 176.282 174.600 -0.082 0.000 1.008 290 S CA 0.731 58.891 58.200 -0.066 0.000 0.928 290 S CB -0.502 62.667 63.200 -0.051 0.000 0.781 290 S HN 0.449 nan 8.310 nan 0.000 0.518 291 I N 2.364 122.891 120.570 -0.072 0.000 2.252 291 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 291 I C 2.584 178.622 176.117 -0.132 0.000 1.102 291 I CA 1.493 62.744 61.300 -0.082 0.000 1.385 291 I CB -0.699 37.272 38.000 -0.049 0.000 1.064 291 I HN 0.331 nan 8.210 nan 0.000 0.414 292 T N 0.120 114.598 114.554 -0.126 0.000 2.777 292 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 292 T C 2.024 176.545 174.700 -0.299 0.000 1.040 292 T CA 1.052 63.038 62.100 -0.189 0.000 1.141 292 T CB -0.284 68.514 68.868 -0.115 0.000 0.868 292 T HN 0.266 nan 8.240 nan 0.000 0.444 293 R N 0.877 121.242 120.500 -0.226 0.000 2.096 293 R HA 0.022 4.362 4.340 -0.001 0.000 0.235 293 R C 2.852 179.011 176.300 -0.235 0.000 1.127 293 R CA 1.244 57.203 56.100 -0.235 0.000 0.968 293 R CB -0.490 29.724 30.300 -0.143 0.000 0.861 293 R HN 0.412 nan 8.270 nan 0.000 0.440 294 A N 0.576 123.277 122.820 -0.198 0.000 1.877 294 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 294 A C 2.201 179.635 177.584 -0.250 0.000 1.186 294 A CA 1.833 53.762 52.037 -0.180 0.000 0.620 294 A CB -0.532 18.384 19.000 -0.140 0.000 0.822 294 A HN 0.261 nan 8.150 nan 0.000 0.443 295 S N -0.058 115.429 115.700 -0.355 0.000 2.387 295 S HA -0.229 4.241 4.470 -0.001 0.000 0.230 295 S C 1.942 176.122 174.600 -0.699 0.000 1.035 295 S CA 1.598 59.473 58.200 -0.542 0.000 1.014 295 S CB -0.409 62.199 63.200 -0.987 0.000 0.836 295 S HN 0.620 nan 8.310 nan 0.000 0.466 296 R N 0.330 120.424 120.500 -0.676 0.000 2.139 296 R HA -0.063 4.276 4.340 -0.001 0.000 0.243 296 R C 1.885 178.079 176.300 -0.176 0.000 1.145 296 R CA 1.450 57.242 56.100 -0.513 0.000 0.976 296 R CB -0.410 29.481 30.300 -0.682 0.000 0.866 296 R HN 0.431 nan 8.270 nan 0.000 0.449 297 I N -0.581 119.889 120.570 -0.167 0.000 2.729 297 I HA -0.022 4.148 4.170 -0.001 0.000 0.256 297 I C 2.455 178.518 176.117 -0.091 0.000 1.115 297 I CA 0.563 61.818 61.300 -0.075 0.000 1.446 297 I CB -0.244 37.721 38.000 -0.057 0.000 1.176 297 I HN 0.077 nan 8.210 nan 0.000 0.446 298 A N 1.216 123.954 122.820 -0.135 0.000 1.859 298 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 298 A C 2.161 179.635 177.584 -0.182 0.000 1.198 298 A CA 1.803 53.743 52.037 -0.161 0.000 0.629 298 A CB -1.272 17.596 19.000 -0.221 0.000 0.830 298 A HN 0.305 nan 8.150 nan 0.000 0.446 299 F N 0.389 120.115 119.950 -0.373 0.000 2.027 299 F HA -0.178 4.348 4.527 -0.001 0.000 0.297 299 F C -0.006 175.566 175.800 -0.379 0.000 1.129 299 F CA 2.675 60.413 58.000 -0.437 0.000 1.195 299 F CB -1.496 36.974 39.000 -0.882 0.000 0.960 299 F HN 0.205 nan 8.300 nan 0.000 0.485 300 P HA -0.139 nan 4.420 nan 0.000 0.215 300 P C 1.970 179.368 177.300 0.165 0.000 1.153 300 P CA 1.458 64.552 63.100 -0.009 0.000 0.853 300 P CB -0.140 31.596 31.700 0.060 0.000 0.788 301 V N -0.141 119.819 119.914 0.076 0.000 2.255 301 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 301 V C 2.534 178.697 176.094 0.115 0.000 1.051 301 V CA 1.949 64.296 62.300 0.079 0.000 1.018 301 V CB -1.221 30.615 31.823 0.023 0.000 0.641 301 V HN -0.060 nan 8.190 nan 0.000 0.445 302 V N -0.797 119.181 119.914 0.106 0.000 2.490 302 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 302 V C 2.074 178.388 176.094 0.367 0.000 1.061 302 V CA 2.282 64.672 62.300 0.149 0.000 1.064 302 V CB -0.828 31.006 31.823 0.018 0.000 0.670 302 V HN 0.586 nan 8.190 nan 0.000 0.461 303 F N -0.264 119.888 119.950 0.337 0.000 2.146 303 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 303 F C 2.178 178.085 175.800 0.178 0.000 1.096 303 F CA 1.483 59.634 58.000 0.252 0.000 1.275 303 F CB 0.027 39.113 39.000 0.143 0.000 1.008 303 F HN 0.033 nan 8.300 nan 0.000 0.480 304 L N 0.197 121.530 121.223 0.184 0.000 2.027 304 L HA -0.187 4.152 4.340 -0.001 0.000 0.206 304 L C 2.245 179.127 176.870 0.019 0.000 1.074 304 L CA 1.534 56.419 54.840 0.075 0.000 0.745 304 L CB -0.718 41.424 42.059 0.138 0.000 0.898 304 L HN 0.260 nan 8.230 nan 0.000 0.433 305 L N -0.036 121.220 121.223 0.055 0.000 2.017 305 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 305 L C 2.884 179.777 176.870 0.039 0.000 1.073 305 L CA 1.476 56.340 54.840 0.040 0.000 0.745 305 L CB -0.914 41.170 42.059 0.042 0.000 0.894 305 L HN 0.327 nan 8.230 nan 0.000 0.432 306 A N 0.170 123.023 122.820 0.055 0.000 1.940 306 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 306 A C 1.968 179.563 177.584 0.019 0.000 1.176 306 A CA 2.291 54.371 52.037 0.072 0.000 0.631 306 A CB -0.737 18.359 19.000 0.161 0.000 0.814 306 A HN 0.476 nan 8.150 nan 0.000 0.446 307 N N -0.408 118.225 118.700 -0.111 0.000 2.142 307 N HA -0.028 4.712 4.740 -0.001 0.000 0.186 307 N C 1.529 177.071 175.510 0.053 0.000 1.023 307 N CA 1.365 54.358 53.050 -0.095 0.000 0.852 307 N CB -0.299 38.029 38.487 -0.264 0.000 0.998 307 N HN 0.523 nan 8.380 nan 0.000 0.424 308 I N 0.638 121.234 120.570 0.044 0.000 2.179 308 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 308 I C 1.790 177.997 176.117 0.151 0.000 1.088 308 I CA 1.008 62.358 61.300 0.084 0.000 1.357 308 I CB -0.246 37.779 38.000 0.042 0.000 1.051 308 I HN 0.160 nan 8.210 nan 0.000 0.409 309 I N 0.291 120.939 120.570 0.131 0.000 2.151 309 I HA -0.348 3.822 4.170 -0.001 0.000 0.243 309 I C 2.499 178.795 176.117 0.297 0.000 1.080 309 I CA 1.619 63.030 61.300 0.186 0.000 1.339 309 I CB -0.419 37.664 38.000 0.138 0.000 1.039 309 I HN 0.228 nan 8.210 nan 0.000 0.409 310 L N 0.436 121.830 121.223 0.285 0.000 1.994 310 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 310 L C 2.911 180.065 176.870 0.473 0.000 1.071 310 L CA 1.538 56.622 54.840 0.407 0.000 0.745 310 L CB -0.749 41.526 42.059 0.360 0.000 0.892 310 L HN 0.276 nan 8.230 nan 0.000 0.431 311 A N -0.274 122.781 122.820 0.391 0.000 1.908 311 A HA -0.299 4.021 4.320 -0.001 0.000 0.218 311 A C 2.165 179.952 177.584 0.338 0.000 1.181 311 A CA 1.764 54.009 52.037 0.347 0.000 0.627 311 A CB -0.904 18.211 19.000 0.192 0.000 0.818 311 A HN 0.427 nan 8.150 nan 0.000 0.445 312 F N 0.584 120.632 119.950 0.165 0.000 2.046 312 F HA -0.178 4.349 4.527 -0.001 0.000 0.297 312 F C 2.012 177.873 175.800 0.100 0.000 1.123 312 F CA 1.976 60.043 58.000 0.112 0.000 1.199 312 F CB -0.248 38.796 39.000 0.074 0.000 0.972 312 F HN 0.140 nan 8.300 nan 0.000 0.474 313 L N -1.007 120.309 121.223 0.154 0.000 2.127 313 L HA -0.257 4.083 4.340 -0.001 0.000 0.211 313 L C 2.270 179.006 176.870 -0.223 0.000 1.089 313 L CA 1.486 56.296 54.840 -0.049 0.000 0.757 313 L CB -0.767 41.340 42.059 0.080 0.000 0.899 313 L HN 0.205 nan 8.230 nan 0.000 0.434 314 F N -2.041 117.783 119.950 -0.210 0.000 2.619 314 F HA 0.111 4.637 4.527 -0.001 0.000 0.293 314 F C 0.880 176.208 175.800 -0.787 0.000 1.119 314 F CA 0.057 57.755 58.000 -0.503 0.000 1.445 314 F CB 0.326 38.926 39.000 -0.667 0.000 1.119 314 F HN -0.165 nan 8.300 nan 0.000 0.573 315 F N 0.000 119.882 119.950 -0.114 0.000 2.286 315 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 315 F CA 0.000 57.900 58.000 -0.167 0.000 1.383 315 F CB 0.000 38.875 39.000 -0.208 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574