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 2rc5_1_B DATA FIRST_RESID 8 DATA SEQUENCE TREPQINLFK KSNPYKAKVI SNVLLTPETG TGKRPKKEGE ALVHRIVLAI DATA SEQUENCE DHSAYPYVIG QSGGVIPPGE DPEKKAKXXX DVGYTVRLYS IASPSYXXXM DATA SEQUENCE KEDNIEFIIK RDNIYDENGN IQFKGVCSNY MCDLKPGDEV TMTGPSGKKF DATA SEQUENCE LLPNTDFSGD IMFLATGTGI APFIGMSEEL LEHKLIKFTG NITLVYGAPY DATA SEQUENCE SDELVMMDYL KGLESKHKNF KLITAISREE KNSFDGGRMY ISHRVREQAE DATA SEQUENCE AVKKILNGGG RFYICGGPKG MEKGVIEEIQ KISGNTGTYE EFKHHLEGAH DATA SEQUENCE QLFVETY 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.704 174.700 0.007 0.000 1.109 8 T CA 0.000 62.105 62.100 0.008 0.000 1.349 8 T CB 0.000 68.871 68.868 0.006 0.000 0.612 9 R N -0.484 120.018 120.500 0.004 0.000 2.521 9 R HA 0.310 4.643 4.340 -0.012 0.000 0.289 9 R C -0.063 176.237 176.300 0.001 0.000 0.936 9 R CA -0.464 55.638 56.100 0.002 0.000 1.089 9 R CB 0.176 30.476 30.300 0.000 0.000 1.348 9 R HN 0.617 nan 8.270 nan 0.000 0.536 10 E N 4.351 124.551 120.200 0.001 0.000 2.694 10 E HA -0.007 4.335 4.350 -0.012 0.000 0.250 10 E C -1.867 174.734 176.600 0.001 0.000 0.963 10 E CA -0.705 55.696 56.400 0.002 0.000 0.949 10 E CB -0.001 29.698 29.700 -0.001 0.000 0.911 10 E HN 0.135 nan 8.360 nan 0.000 0.500 11 P HA 0.036 nan 4.420 nan 0.000 0.271 11 P C -0.582 176.720 177.300 0.002 0.000 1.220 11 P CA 0.171 63.284 63.100 0.022 0.000 0.768 11 P CB 0.736 32.465 31.700 0.049 0.000 0.848 12 Q N 1.980 121.768 119.800 -0.020 0.000 2.312 12 Q HA 0.624 4.956 4.340 -0.012 0.000 0.263 12 Q C 0.003 175.967 176.000 -0.060 0.000 0.995 12 Q CA -0.868 54.902 55.803 -0.054 0.000 0.853 12 Q CB 1.978 30.659 28.738 -0.096 0.000 1.300 12 Q HN 0.502 nan 8.270 nan 0.000 0.448 13 I N -1.168 119.368 120.570 -0.057 0.000 2.740 13 I HA 0.528 4.690 4.170 -0.012 0.000 0.303 13 I C -0.341 175.733 176.117 -0.072 0.000 1.044 13 I CA -1.019 60.254 61.300 -0.045 0.000 1.064 13 I CB 1.825 39.824 38.000 -0.003 0.000 1.249 13 I HN 0.515 nan 8.210 nan 0.000 0.433 14 N N 2.431 121.098 118.700 -0.054 0.000 2.714 14 N HA -0.189 4.544 4.740 -0.012 0.000 0.250 14 N C 0.590 176.026 175.510 -0.123 0.000 1.117 14 N CA 0.969 53.992 53.050 -0.044 0.000 0.719 14 N CB -1.341 37.131 38.487 -0.025 0.000 1.081 14 N HN 0.769 nan 8.380 nan 0.000 0.557 15 L N -1.723 119.358 121.223 -0.237 0.000 2.131 15 L HA -0.038 4.295 4.340 -0.012 0.000 0.210 15 L C 0.354 176.795 176.870 -0.715 0.000 1.092 15 L CA 1.251 55.791 54.840 -0.500 0.000 0.759 15 L CB -0.136 41.529 42.059 -0.657 0.000 0.903 15 L HN 0.052 nan 8.230 nan 0.000 0.435 16 F N -0.510 119.433 119.950 -0.012 0.000 2.493 16 F HA 0.468 4.988 4.527 -0.012 0.000 0.329 16 F C 0.248 176.091 175.800 0.072 0.000 1.126 16 F CA -0.802 57.243 58.000 0.075 0.000 0.937 16 F CB 1.364 40.478 39.000 0.190 0.000 1.146 16 F HN -0.268 nan 8.300 nan 0.000 0.442 17 K N 1.547 122.077 120.400 0.218 0.000 2.279 17 K HA 0.374 4.687 4.320 -0.012 0.000 0.238 17 K C 0.806 177.492 176.600 0.143 0.000 1.084 17 K CA -1.042 55.327 56.287 0.137 0.000 0.885 17 K CB 1.830 34.373 32.500 0.071 0.000 1.319 17 K HN 0.555 nan 8.250 nan 0.000 0.494 18 K N -0.423 120.032 120.400 0.093 0.000 2.365 18 K HA 0.010 4.323 4.320 -0.012 0.000 0.199 18 K C 1.090 177.733 176.600 0.070 0.000 1.045 18 K CA 1.399 57.732 56.287 0.078 0.000 0.962 18 K CB 0.131 32.661 32.500 0.050 0.000 0.759 18 K HN 0.184 nan 8.250 nan 0.000 0.469 19 S N 1.399 117.141 115.700 0.070 0.000 2.458 19 S HA -0.054 4.409 4.470 -0.012 0.000 0.223 19 S C 0.453 175.104 174.600 0.084 0.000 1.019 19 S CA 0.605 58.841 58.200 0.060 0.000 0.937 19 S CB -0.273 62.953 63.200 0.043 0.000 0.788 19 S HN 0.731 nan 8.310 nan 0.000 0.511 20 N N 0.880 119.657 118.700 0.129 0.000 2.765 20 N HA 0.292 5.025 4.740 -0.012 0.000 0.277 20 N C -3.241 172.470 175.510 0.335 0.000 1.750 20 N CA -1.448 51.719 53.050 0.196 0.000 0.827 20 N CB 1.178 39.766 38.487 0.167 0.000 1.200 20 N HN 0.072 nan 8.380 nan 0.000 0.494 21 P HA 0.033 nan 4.420 nan 0.000 0.276 21 P C -1.168 176.206 177.300 0.123 0.000 1.261 21 P CA -0.130 63.103 63.100 0.222 0.000 0.800 21 P CB 0.838 32.601 31.700 0.106 0.000 1.066 22 Y N 1.002 121.141 120.300 -0.267 0.000 2.342 22 Y HA 0.321 4.863 4.550 -0.012 0.000 0.334 22 Y C 0.014 175.751 175.900 -0.272 0.000 1.067 22 Y CA -0.585 57.143 58.100 -0.621 0.000 1.128 22 Y CB 1.139 38.931 38.460 -1.114 0.000 1.200 22 Y HN 0.078 nan 8.280 nan 0.000 0.464 23 K N 5.606 125.493 120.400 -0.855 0.000 2.334 23 K HA 0.616 4.929 4.320 -0.012 0.000 0.265 23 K C -0.941 175.171 176.600 -0.813 0.000 1.039 23 K CA -0.369 55.556 56.287 -0.603 0.000 0.920 23 K CB 1.152 33.447 32.500 -0.343 0.000 1.160 23 K HN 0.708 nan 8.250 nan 0.000 0.451 24 A N 3.526 126.035 122.820 -0.519 0.000 2.324 24 A HA 0.547 4.860 4.320 -0.012 0.000 0.330 24 A C -0.274 177.207 177.584 -0.172 0.000 1.165 24 A CA -0.723 51.120 52.037 -0.323 0.000 0.813 24 A CB 0.918 19.827 19.000 -0.152 0.000 1.197 24 A HN 0.395 nan 8.150 nan 0.000 0.484 25 K N 1.301 121.627 120.400 -0.123 0.000 2.130 25 K HA 0.392 4.705 4.320 -0.012 0.000 0.268 25 K C -0.568 175.995 176.600 -0.062 0.000 0.983 25 K CA -0.543 55.695 56.287 -0.082 0.000 0.893 25 K CB 1.850 34.309 32.500 -0.067 0.000 1.066 25 K HN 0.441 nan 8.250 nan 0.000 0.450 26 V N 5.312 125.190 119.914 -0.059 0.000 2.485 26 V HA -0.002 4.111 4.120 -0.012 0.000 0.287 26 V C 1.834 177.902 176.094 -0.044 0.000 1.022 26 V CA 0.324 62.590 62.300 -0.057 0.000 1.067 26 V CB 0.027 31.807 31.823 -0.072 0.000 0.967 26 V HN 0.686 nan 8.190 nan 0.000 0.479 27 I N 3.287 123.833 120.570 -0.039 0.000 2.270 27 I HA 0.019 4.182 4.170 -0.012 0.000 0.239 27 I C 1.048 177.148 176.117 -0.029 0.000 1.080 27 I CA 1.011 62.293 61.300 -0.030 0.000 1.383 27 I CB 0.256 38.241 38.000 -0.026 0.000 1.097 27 I HN 0.786 nan 8.210 nan 0.000 0.420 28 S N -0.058 115.623 115.700 -0.031 0.000 2.607 28 S HA 0.525 4.988 4.470 -0.012 0.000 0.273 28 S C -0.788 173.800 174.600 -0.019 0.000 1.148 28 S CA -0.813 57.373 58.200 -0.024 0.000 0.833 28 S CB 2.358 65.545 63.200 -0.021 0.000 1.130 28 S HN 0.224 nan 8.310 nan 0.000 0.470 29 N N 0.285 118.987 118.700 0.003 0.000 2.793 29 N HA 0.350 5.083 4.740 -0.012 0.000 0.251 29 N C -1.346 174.225 175.510 0.102 0.000 1.308 29 N CA -0.410 52.671 53.050 0.051 0.000 0.781 29 N CB 1.416 39.913 38.487 0.017 0.000 1.439 29 N HN 1.078 nan 8.380 nan 0.000 0.562 30 V N 1.660 121.593 119.914 0.031 0.000 2.513 30 V HA 0.682 4.795 4.120 -0.012 0.000 0.299 30 V C -0.243 175.677 176.094 -0.290 0.000 1.035 30 V CA -1.020 61.236 62.300 -0.074 0.000 0.889 30 V CB 1.385 33.174 31.823 -0.057 0.000 0.988 30 V HN 0.463 nan 8.190 nan 0.000 0.440 31 L N 5.249 126.159 121.223 -0.523 0.000 2.462 31 L HA 0.344 4.677 4.340 -0.012 0.000 0.272 31 L C 0.599 177.303 176.870 -0.277 0.000 1.166 31 L CA 0.610 55.034 54.840 -0.694 0.000 0.880 31 L CB 0.457 42.205 42.059 -0.518 0.000 1.142 31 L HN 0.847 nan 8.230 nan 0.000 0.473 32 L N 3.018 124.126 121.223 -0.191 0.000 2.408 32 L HA 0.152 4.485 4.340 -0.012 0.000 0.215 32 L C 0.929 177.783 176.870 -0.027 0.000 1.081 32 L CA 0.415 55.216 54.840 -0.065 0.000 0.840 32 L CB -0.441 41.612 42.059 -0.009 0.000 1.002 32 L HN 0.790 nan 8.230 nan 0.000 0.468 33 T N -2.571 111.964 114.554 -0.033 0.000 2.927 33 T HA 0.467 4.810 4.350 -0.012 0.000 0.281 33 T C -2.579 172.109 174.700 -0.019 0.000 0.998 33 T CA -2.125 59.975 62.100 -0.001 0.000 1.019 33 T CB 1.131 70.017 68.868 0.030 0.000 1.061 33 T HN -0.250 nan 8.240 nan 0.000 0.518 34 P HA 0.181 nan 4.420 nan 0.000 0.266 34 P C -0.124 177.163 177.300 -0.021 0.000 1.195 34 P CA -0.166 62.920 63.100 -0.022 0.000 0.768 34 P CB 0.210 31.892 31.700 -0.030 0.000 0.838 35 E N 0.379 120.567 120.200 -0.020 0.000 2.442 35 E HA 0.020 4.363 4.350 -0.012 0.000 0.262 35 E C 0.421 177.015 176.600 -0.009 0.000 1.004 35 E CA 0.288 56.683 56.400 -0.008 0.000 0.928 35 E CB 0.140 29.837 29.700 -0.006 0.000 0.937 35 E HN 0.364 nan 8.360 nan 0.000 0.446 36 T N 2.063 116.620 114.554 0.005 0.000 2.830 36 T HA 0.019 4.362 4.350 -0.012 0.000 0.282 36 T C 1.255 175.945 174.700 -0.017 0.000 1.024 36 T CA 1.322 63.420 62.100 -0.003 0.000 1.144 36 T CB -0.262 68.621 68.868 0.026 0.000 1.035 36 T HN 0.756 nan 8.240 nan 0.000 0.507 37 G N 3.623 112.400 108.800 -0.038 0.000 2.304 37 G HA2 -0.260 3.692 3.960 -0.012 0.000 0.252 37 G HA3 -0.260 3.692 3.960 -0.012 0.000 0.252 37 G C 0.428 175.298 174.900 -0.050 0.000 1.014 37 G CA 0.480 45.554 45.100 -0.043 0.000 0.619 37 G HN 1.027 nan 8.290 nan 0.000 0.525 38 T N 0.906 115.432 114.554 -0.046 0.000 2.902 38 T HA 0.680 5.023 4.350 -0.012 0.000 0.280 38 T C 0.909 175.568 174.700 -0.069 0.000 0.992 38 T CA 1.079 63.150 62.100 -0.047 0.000 1.015 38 T CB 1.307 70.156 68.868 -0.032 0.000 1.044 38 T HN 2.136 nan 8.240 nan 0.000 0.520 39 G N 1.100 109.857 108.800 -0.072 0.000 2.760 39 G HA2 -0.200 3.753 3.960 -0.012 0.000 0.246 39 G HA3 -0.200 3.753 3.960 -0.012 0.000 0.246 39 G C 0.406 175.206 174.900 -0.166 0.000 1.359 39 G CA 0.024 45.067 45.100 -0.095 0.000 0.861 39 G HN 0.664 nan 8.290 nan 0.000 0.541 40 K N -0.142 120.112 120.400 -0.244 0.000 2.116 40 K HA 0.027 4.340 4.320 -0.012 0.000 0.203 40 K C 1.726 177.886 176.600 -0.732 0.000 1.052 40 K CA 0.713 56.755 56.287 -0.408 0.000 0.952 40 K CB 0.102 32.398 32.500 -0.340 0.000 0.729 40 K HN 0.515 nan 8.250 nan 0.000 0.446 41 R N 2.330 122.338 120.500 -0.820 0.000 2.522 41 R HA 0.041 4.373 4.340 -0.012 0.000 0.284 41 R C -2.534 173.565 176.300 -0.336 0.000 1.032 41 R CA -1.211 54.455 56.100 -0.723 0.000 1.049 41 R CB 0.386 30.483 30.300 -0.338 0.000 0.956 41 R HN -0.138 nan 8.270 nan 0.000 0.422 42 P HA 0.250 nan 4.420 nan 0.000 0.279 42 P C -0.279 176.967 177.300 -0.091 0.000 1.276 42 P CA -0.211 62.818 63.100 -0.119 0.000 0.801 42 P CB 1.039 32.702 31.700 -0.061 0.000 1.127 43 K N 0.187 120.550 120.400 -0.063 0.000 2.102 43 K HA 0.265 4.578 4.320 -0.012 0.000 0.206 43 K C 1.205 177.778 176.600 -0.046 0.000 1.031 43 K CA 1.542 57.795 56.287 -0.057 0.000 0.962 43 K CB -1.714 30.763 32.500 -0.038 0.000 0.811 43 K HN 0.613 nan 8.250 nan 0.000 0.453 44 K N 1.340 121.729 120.400 -0.017 0.000 2.572 44 K HA -0.064 4.249 4.320 -0.012 0.000 0.273 44 K C 0.572 177.156 176.600 -0.027 0.000 0.990 44 K CA 1.241 57.525 56.287 -0.007 0.000 1.097 44 K CB -1.187 31.316 32.500 0.006 0.000 0.819 44 K HN 0.724 nan 8.250 nan 0.000 0.482 45 E N -1.294 118.895 120.200 -0.019 0.000 4.289 45 E HA -0.162 4.180 4.350 -0.012 0.000 0.375 45 E C 0.733 177.245 176.600 -0.146 0.000 0.624 45 E CA 1.317 57.701 56.400 -0.027 0.000 1.443 45 E CB -1.691 28.016 29.700 0.012 0.000 1.807 45 E HN 2.423 nan 8.360 nan 0.000 0.378 46 G N 0.219 108.850 108.800 -0.282 0.000 2.728 46 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.294 46 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.294 46 G C -0.630 173.729 174.900 -0.902 0.000 1.342 46 G CA 0.030 44.581 45.100 -0.915 0.000 0.866 46 G HN 0.134 nan 8.290 nan 0.000 0.534 47 E N -0.285 119.020 120.200 -1.492 0.000 2.242 47 E HA 0.593 4.936 4.350 -0.012 0.000 0.275 47 E C 0.311 176.791 176.600 -0.200 0.000 1.002 47 E CA -0.115 56.017 56.400 -0.446 0.000 0.841 47 E CB 1.570 31.281 29.700 0.019 0.000 1.109 47 E HN 1.172 nan 8.360 nan 0.000 0.394 48 A N 4.428 127.216 122.820 -0.053 0.000 2.664 48 A HA 0.382 4.695 4.320 -0.012 0.000 0.338 48 A C -0.941 176.691 177.584 0.079 0.000 1.280 48 A CA -0.480 51.582 52.037 0.042 0.000 0.809 48 A CB -0.182 18.853 19.000 0.058 0.000 1.114 48 A HN 0.497 nan 8.150 nan 0.000 0.479 49 L N 2.961 124.258 121.223 0.123 0.000 2.318 49 L HA 0.496 4.828 4.340 -0.012 0.000 0.277 49 L C -0.852 176.137 176.870 0.198 0.000 1.008 49 L CA -0.703 54.225 54.840 0.148 0.000 0.846 49 L CB 1.641 43.811 42.059 0.185 0.000 1.220 49 L HN 0.325 nan 8.230 nan 0.000 0.423 50 V N 1.473 121.475 119.914 0.147 0.000 2.417 50 V HA 0.412 4.525 4.120 -0.012 0.000 0.291 50 V C -0.608 175.546 176.094 0.099 0.000 1.024 50 V CA -0.736 61.660 62.300 0.159 0.000 0.861 50 V CB 1.461 33.363 31.823 0.132 0.000 0.985 50 V HN 0.552 nan 8.190 nan 0.000 0.436 51 H N 2.616 121.691 119.070 0.008 0.000 2.492 51 H HA 0.574 5.122 4.556 -0.012 0.000 0.345 51 H C -0.012 175.306 175.328 -0.016 0.000 1.136 51 H CA -0.559 55.479 56.048 -0.016 0.000 1.202 51 H CB 1.361 31.092 29.762 -0.051 0.000 1.524 51 H HN 0.562 nan 8.280 nan 0.000 0.506 52 R N 3.495 124.029 120.500 0.056 0.000 2.202 52 R HA 0.375 4.708 4.340 -0.012 0.000 0.334 52 R C -1.076 175.239 176.300 0.024 0.000 1.036 52 R CA -0.422 55.692 56.100 0.023 0.000 0.878 52 R CB 0.077 30.367 30.300 -0.016 0.000 1.067 52 R HN 0.600 nan 8.270 nan 0.000 0.457 53 I N 5.273 125.854 120.570 0.019 0.000 2.355 53 I HA 0.232 4.394 4.170 -0.012 0.000 0.288 53 I C -0.628 175.466 176.117 -0.039 0.000 0.999 53 I CA -0.919 60.383 61.300 0.004 0.000 1.163 53 I CB 2.018 40.026 38.000 0.013 0.000 1.316 53 I HN 0.275 nan 8.210 nan 0.000 0.454 54 V N 7.605 127.486 119.914 -0.055 0.000 2.370 54 V HA 0.442 4.554 4.120 -0.012 0.000 0.283 54 V C 0.009 176.061 176.094 -0.069 0.000 1.023 54 V CA -0.487 61.763 62.300 -0.084 0.000 0.857 54 V CB 1.424 33.209 31.823 -0.064 0.000 0.985 54 V HN 0.474 nan 8.190 nan 0.000 0.443 55 L N 4.139 125.309 121.223 -0.090 0.000 2.341 55 L HA 0.749 5.082 4.340 -0.012 0.000 0.278 55 L C 0.494 177.336 176.870 -0.048 0.000 1.005 55 L CA -0.756 54.047 54.840 -0.062 0.000 0.818 55 L CB 1.857 43.888 42.059 -0.047 0.000 1.259 55 L HN 0.685 nan 8.230 nan 0.000 0.418 56 A N 4.817 127.619 122.820 -0.030 0.000 2.454 56 A HA 0.604 4.916 4.320 -0.012 0.000 0.260 56 A C -0.246 177.351 177.584 0.021 0.000 1.106 56 A CA -0.090 51.944 52.037 -0.004 0.000 0.780 56 A CB -0.043 18.953 19.000 -0.008 0.000 1.044 56 A HN 0.727 nan 8.150 nan 0.000 0.498 57 I N -1.210 119.404 120.570 0.073 0.000 3.322 57 I HA 0.737 4.900 4.170 -0.012 0.000 0.313 57 I C -1.044 175.173 176.117 0.165 0.000 1.129 57 I CA -1.080 60.333 61.300 0.190 0.000 0.963 57 I CB 2.250 40.370 38.000 0.201 0.000 1.273 57 I HN 0.374 nan 8.210 nan 0.000 0.473 58 D N 0.794 121.337 120.400 0.237 0.000 2.441 58 D HA 0.216 4.849 4.640 -0.012 0.000 0.231 58 D C 0.830 177.138 176.300 0.014 0.000 1.073 58 D CA -0.257 53.808 54.000 0.108 0.000 0.850 58 D CB 0.667 41.553 40.800 0.143 0.000 1.062 58 D HN 0.715 nan 8.370 nan 0.000 0.524 59 H N 1.949 120.921 119.070 -0.164 0.000 2.521 59 H HA -0.021 4.527 4.556 -0.012 0.000 0.286 59 H C 0.539 175.785 175.328 -0.138 0.000 1.034 59 H CA 0.767 56.684 56.048 -0.219 0.000 1.278 59 H CB 0.224 29.639 29.762 -0.578 0.000 1.386 59 H HN 0.165 nan 8.280 nan 0.000 0.567 60 S N 0.750 116.033 115.700 -0.695 0.000 2.395 60 S HA 0.108 4.571 4.470 -0.012 0.000 0.225 60 S C 2.474 176.973 174.600 -0.168 0.000 1.027 60 S CA 0.718 58.647 58.200 -0.452 0.000 0.965 60 S CB -0.145 62.827 63.200 -0.380 0.000 0.812 60 S HN 0.686 nan 8.310 nan 0.000 0.482 61 A N -0.466 122.314 122.820 -0.068 0.000 1.970 61 A HA 0.138 4.451 4.320 -0.012 0.000 0.216 61 A C 0.824 178.470 177.584 0.102 0.000 1.170 61 A CA 0.803 52.888 52.037 0.080 0.000 0.645 61 A CB -0.236 18.872 19.000 0.179 0.000 0.816 61 A HN 0.515 nan 8.150 nan 0.000 0.447 62 Y N 0.429 120.632 120.300 -0.162 0.000 2.658 62 Y HA 0.320 4.862 4.550 -0.012 0.000 0.362 62 Y C -2.466 173.431 175.900 -0.005 0.000 1.017 62 Y CA -2.341 55.705 58.100 -0.090 0.000 1.134 62 Y CB 1.583 39.861 38.460 -0.304 0.000 1.144 62 Y HN 0.136 nan 8.280 nan 0.000 0.655 63 P HA 0.020 nan 4.420 nan 0.000 0.220 63 P C -0.619 176.642 177.300 -0.065 0.000 1.806 63 P CA 0.019 63.079 63.100 -0.067 0.000 0.976 63 P CB -1.088 30.561 31.700 -0.086 0.000 1.952 64 Y N -0.161 120.185 120.300 0.077 0.000 2.385 64 Y HA 0.389 4.931 4.550 -0.012 0.000 0.346 64 Y C -0.230 175.717 175.900 0.079 0.000 1.270 64 Y CA -0.971 57.179 58.100 0.084 0.000 1.472 64 Y CB 0.064 38.670 38.460 0.243 0.000 1.354 64 Y HN -0.119 nan 8.280 nan 0.000 0.611 65 V N 4.122 124.203 119.914 0.279 0.000 2.769 65 V HA 0.266 4.379 4.120 -0.012 0.000 0.312 65 V C -0.357 175.914 176.094 0.295 0.000 1.061 65 V CA -1.196 61.207 62.300 0.171 0.000 0.931 65 V CB 1.883 33.758 31.823 0.088 0.000 1.010 65 V HN 0.827 nan 8.190 nan 0.000 0.433 66 I N 3.302 123.991 120.570 0.197 0.000 2.648 66 I HA 0.535 4.698 4.170 -0.012 0.000 0.284 66 I C 1.119 177.295 176.117 0.098 0.000 1.153 66 I CA 1.965 63.350 61.300 0.142 0.000 1.426 66 I CB 0.746 38.773 38.000 0.045 0.000 1.381 66 I HN 0.924 nan 8.210 nan 0.000 0.571 67 G N 4.765 113.646 108.800 0.134 0.000 2.238 67 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.217 67 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.217 67 G C 0.363 175.425 174.900 0.271 0.000 0.996 67 G CA -0.112 45.184 45.100 0.327 0.000 0.632 67 G HN 0.625 nan 8.290 nan 0.000 0.503 68 Q N 0.636 120.544 119.800 0.180 0.000 2.317 68 Q HA 0.634 4.967 4.340 -0.012 0.000 0.229 68 Q C -0.158 175.903 176.000 0.102 0.000 0.984 68 Q CA 0.058 55.951 55.803 0.151 0.000 0.911 68 Q CB 1.170 30.018 28.738 0.183 0.000 1.217 68 Q HN 0.271 nan 8.270 nan 0.000 0.501 69 S N -0.300 115.458 115.700 0.097 0.000 2.565 69 S HA 0.593 5.056 4.470 -0.012 0.000 0.290 69 S C -0.314 174.410 174.600 0.207 0.000 1.150 69 S CA -0.804 57.455 58.200 0.098 0.000 1.058 69 S CB 1.533 64.730 63.200 -0.005 0.000 1.032 69 S HN 0.676 nan 8.310 nan 0.000 0.510 70 G N 0.530 109.518 108.800 0.314 0.000 2.356 70 G HA2 0.567 4.520 3.960 -0.012 0.000 0.322 70 G HA3 0.567 4.520 3.960 -0.012 0.000 0.322 70 G C -0.057 174.914 174.900 0.118 0.000 1.125 70 G CA -0.728 44.595 45.100 0.371 0.000 0.885 70 G HN 0.787 nan 8.290 nan 0.000 0.467 71 G N -0.429 108.464 108.800 0.155 0.000 2.356 71 G HA2 0.503 4.456 3.960 -0.012 0.000 0.298 71 G HA3 0.503 4.456 3.960 -0.012 0.000 0.298 71 G C -0.833 174.106 174.900 0.065 0.000 1.145 71 G CA -0.295 44.842 45.100 0.061 0.000 0.850 71 G HN 0.711 nan 8.290 nan 0.000 0.487 72 V N 3.408 123.344 119.914 0.037 0.000 2.483 72 V HA 0.328 4.441 4.120 -0.012 0.000 0.297 72 V C -0.129 175.994 176.094 0.048 0.000 1.027 72 V CA -0.589 61.748 62.300 0.063 0.000 0.855 72 V CB 1.659 33.535 31.823 0.089 0.000 0.995 72 V HN 0.662 nan 8.190 nan 0.000 0.424 73 I N 7.748 128.337 120.570 0.032 0.000 2.301 73 I HA 0.318 4.480 4.170 -0.012 0.000 0.292 73 I C -2.089 173.967 176.117 -0.101 0.000 1.046 73 I CA -1.691 59.609 61.300 -0.000 0.000 1.282 73 I CB 1.382 39.390 38.000 0.015 0.000 1.409 73 I HN 0.407 nan 8.210 nan 0.000 0.484 74 P HA 0.219 nan 4.420 nan 0.000 0.275 74 P C -2.508 174.595 177.300 -0.328 0.000 1.228 74 P CA -1.518 61.254 63.100 -0.547 0.000 0.786 74 P CB -0.132 31.249 31.700 -0.532 0.000 0.927 75 P HA 0.316 nan 4.420 nan 0.000 0.274 75 P C 0.330 177.653 177.300 0.038 0.000 1.237 75 P CA 0.646 63.638 63.100 -0.180 0.000 0.793 75 P CB 0.377 31.949 31.700 -0.213 0.000 0.977 76 G N 1.081 109.915 108.800 0.057 0.000 2.434 76 G HA2 -0.059 3.893 3.960 -0.012 0.000 0.671 76 G HA3 -0.059 3.893 3.960 -0.012 0.000 0.671 76 G C -1.597 173.237 174.900 -0.110 0.000 1.280 76 G CA -0.769 44.375 45.100 0.073 0.000 0.975 76 G HN 0.541 nan 8.290 nan 0.000 0.510 77 E N 0.256 120.327 120.200 -0.215 0.000 2.176 77 E HA 0.356 4.699 4.350 -0.012 0.000 0.267 77 E C -1.085 175.150 176.600 -0.608 0.000 0.893 77 E CA -0.872 55.300 56.400 -0.380 0.000 0.761 77 E CB 2.048 31.634 29.700 -0.189 0.000 1.133 77 E HN 0.429 nan 8.360 nan 0.000 0.409 78 D N 4.690 124.556 120.400 -0.890 0.000 2.389 78 D HA -0.003 4.630 4.640 -0.012 0.000 0.263 78 D C -1.352 174.799 176.300 -0.250 0.000 1.255 78 D CA -1.907 51.697 54.000 -0.661 0.000 0.914 78 D CB 0.988 41.493 40.800 -0.491 0.000 1.116 78 D HN 0.198 nan 8.370 nan 0.000 0.502 79 P HA -0.115 nan 4.420 nan 0.000 0.223 79 P C 1.090 178.360 177.300 -0.049 0.000 1.151 79 P CA 0.640 63.704 63.100 -0.060 0.000 0.787 79 P CB 0.553 32.248 31.700 -0.009 0.000 0.788 80 E N 0.480 120.653 120.200 -0.046 0.000 2.107 80 E HA -0.123 4.220 4.350 -0.012 0.000 0.191 80 E C 1.838 178.408 176.600 -0.051 0.000 0.982 80 E CA 1.008 57.385 56.400 -0.038 0.000 0.809 80 E CB 0.046 29.731 29.700 -0.025 0.000 0.756 80 E HN 0.291 nan 8.360 nan 0.000 0.459 81 K N 0.204 120.558 120.400 -0.078 0.000 2.243 81 K HA -0.059 4.254 4.320 -0.012 0.000 0.201 81 K C 2.032 178.586 176.600 -0.076 0.000 1.051 81 K CA 0.442 56.681 56.287 -0.080 0.000 0.970 81 K CB 0.113 32.549 32.500 -0.107 0.000 0.755 81 K HN -0.158 nan 8.250 nan 0.000 0.465 82 K N 1.177 121.526 120.400 -0.085 0.000 2.148 82 K HA -0.034 4.279 4.320 -0.012 0.000 0.204 82 K C 1.756 178.327 176.600 -0.047 0.000 1.050 82 K CA 1.030 57.277 56.287 -0.068 0.000 0.942 82 K CB -0.026 32.431 32.500 -0.071 0.000 0.724 82 K HN 0.113 nan 8.250 nan 0.000 0.446 83 A N 0.573 123.368 122.820 -0.042 0.000 2.067 83 A HA -0.061 4.251 4.320 -0.012 0.000 0.219 83 A C 0.607 178.174 177.584 -0.028 0.000 1.158 83 A CA 1.004 53.023 52.037 -0.031 0.000 0.661 83 A CB -0.157 18.827 19.000 -0.027 0.000 0.801 83 A HN 0.202 nan 8.150 nan 0.000 0.452 89 V N -0.886 118.972 119.914 -0.094 0.000 0.532 89 V HA -0.318 3.795 4.120 -0.012 0.000 0.092 89 V C 1.232 177.196 176.094 -0.215 0.000 2.164 89 V CA 2.304 64.520 62.300 -0.141 0.000 3.538 89 V CB -1.710 30.045 31.823 -0.112 0.000 0.829 89 V HN 0.862 nan 8.190 nan 0.000 0.866 90 G N -1.138 107.566 108.800 -0.160 0.000 2.491 90 G HA2 0.343 4.295 3.960 -0.012 0.000 0.238 90 G HA3 0.343 4.295 3.960 -0.012 0.000 0.238 90 G C -0.724 174.085 174.900 -0.152 0.000 1.277 90 G CA 0.067 45.066 45.100 -0.168 0.000 0.851 90 G HN 0.402 nan 8.290 nan 0.000 0.573 91 Y N 0.424 120.689 120.300 -0.058 0.000 2.620 91 Y HA 0.160 4.703 4.550 -0.013 0.000 0.330 91 Y C 1.710 177.581 175.900 -0.049 0.000 1.186 91 Y CA 0.408 58.474 58.100 -0.058 0.000 1.467 91 Y CB 0.525 38.940 38.460 -0.076 0.000 1.262 91 Y HN 0.562 nan 8.280 nan 0.000 0.550 92 T N 2.287 116.915 114.554 0.124 0.000 2.903 92 T HA 0.170 4.512 4.350 -0.012 0.000 0.314 92 T C 0.061 174.786 174.700 0.041 0.000 1.078 92 T CA -0.881 61.253 62.100 0.056 0.000 1.114 92 T CB 0.270 69.154 68.868 0.026 0.000 0.987 92 T HN 0.412 nan 8.240 nan 0.000 0.548 93 V N 4.872 124.795 119.914 0.014 0.000 2.694 93 V HA 0.164 4.277 4.120 -0.012 0.000 0.306 93 V C 0.799 176.852 176.094 -0.068 0.000 1.054 93 V CA 0.260 62.555 62.300 -0.010 0.000 1.161 93 V CB 0.219 32.042 31.823 0.000 0.000 0.916 93 V HN 0.810 nan 8.190 nan 0.000 0.490 94 R N 4.347 124.783 120.500 -0.106 0.000 2.407 94 R HA 0.626 4.959 4.340 -0.012 0.000 0.303 94 R C -0.757 175.280 176.300 -0.439 0.000 0.981 94 R CA -0.382 55.544 56.100 -0.289 0.000 0.905 94 R CB 1.099 31.236 30.300 -0.273 0.000 1.099 94 R HN 0.612 nan 8.270 nan 0.000 0.459 95 L N 3.690 124.558 121.223 -0.591 0.000 2.325 95 L HA 0.474 4.807 4.340 -0.012 0.000 0.279 95 L C -0.832 175.480 176.870 -0.931 0.000 1.054 95 L CA -0.605 53.921 54.840 -0.524 0.000 0.804 95 L CB 0.724 42.590 42.059 -0.322 0.000 1.200 95 L HN 0.519 nan 8.230 nan 0.000 0.436 96 Y N 0.282 120.378 120.300 -0.340 0.000 2.346 96 Y HA 0.226 4.769 4.550 -0.011 0.000 0.332 96 Y C 0.283 176.140 175.900 -0.073 0.000 0.985 96 Y CA -0.793 57.087 58.100 -0.367 0.000 1.112 96 Y CB 2.035 40.061 38.460 -0.724 0.000 1.170 96 Y HN 0.462 nan 8.280 nan 0.000 0.447 97 S N 4.178 119.896 115.700 0.030 0.000 2.596 97 S HA 0.106 4.569 4.470 -0.012 0.000 0.298 97 S C 0.270 174.976 174.600 0.176 0.000 1.255 97 S CA -0.122 58.100 58.200 0.037 0.000 1.083 97 S CB -0.279 62.869 63.200 -0.087 0.000 0.837 97 S HN 0.441 nan 8.310 nan 0.000 0.499 98 I N 2.798 123.414 120.570 0.076 0.000 2.598 98 I HA 0.029 4.192 4.170 -0.012 0.000 0.284 98 I C 1.170 177.173 176.117 -0.191 0.000 1.140 98 I CA -0.038 61.150 61.300 -0.186 0.000 1.420 98 I CB 0.636 38.404 38.000 -0.387 0.000 1.387 98 I HN 0.800 nan 8.210 nan 0.000 0.553 99 A N 4.600 127.271 122.820 -0.248 0.000 2.220 99 A HA 0.121 4.434 4.320 -0.012 0.000 0.211 99 A C 0.925 178.400 177.584 -0.181 0.000 1.176 99 A CA 0.044 51.972 52.037 -0.181 0.000 0.834 99 A CB -0.056 18.861 19.000 -0.139 0.000 0.868 99 A HN 0.692 nan 8.150 nan 0.000 0.488 100 S N 1.344 116.925 115.700 -0.199 0.000 2.554 100 S HA 0.555 5.018 4.470 -0.012 0.000 0.278 100 S C -2.812 171.829 174.600 0.068 0.000 1.242 100 S CA -1.657 56.491 58.200 -0.087 0.000 1.051 100 S CB 0.983 64.143 63.200 -0.066 0.000 0.986 100 S HN 0.176 nan 8.310 nan 0.000 0.502 101 P HA 0.121 nan 4.420 nan 0.000 0.269 101 P C 0.620 178.054 177.300 0.224 0.000 1.217 101 P CA -0.178 62.979 63.100 0.096 0.000 0.783 101 P CB 0.390 32.082 31.700 -0.013 0.000 0.898 102 S N 0.900 116.676 115.700 0.126 0.000 2.368 102 S HA -0.162 4.300 4.470 -0.012 0.000 0.226 102 S C 0.489 175.021 174.600 -0.115 0.000 1.044 102 S CA 1.677 59.809 58.200 -0.114 0.000 1.062 102 S CB -0.821 62.337 63.200 -0.071 0.000 0.931 102 S HN 0.766 nan 8.310 nan 0.000 0.440 108 K N 1.657 122.002 120.400 -0.092 0.000 2.108 108 K HA -0.153 4.160 4.320 -0.012 0.000 0.219 108 K C 0.369 176.993 176.600 0.040 0.000 1.054 108 K CA 2.761 59.037 56.287 -0.019 0.000 0.945 108 K CB -1.092 31.398 32.500 -0.017 0.000 0.728 108 K HN 0.816 nan 8.250 nan 0.000 0.462 109 E N -0.233 120.005 120.200 0.063 0.000 2.195 109 E HA 0.398 4.741 4.350 -0.012 0.000 0.271 109 E C -1.327 175.378 176.600 0.175 0.000 0.923 109 E CA -0.738 55.718 56.400 0.093 0.000 0.790 109 E CB 1.923 31.654 29.700 0.051 0.000 1.155 109 E HN 0.340 nan 8.360 nan 0.000 0.402 110 D N 2.598 123.085 120.400 0.144 0.000 2.485 110 D HA 0.191 4.824 4.640 -0.012 0.000 0.221 110 D C -1.230 175.111 176.300 0.068 0.000 1.112 110 D CA -0.342 53.715 54.000 0.095 0.000 0.911 110 D CB -0.205 40.577 40.800 -0.031 0.000 1.019 110 D HN 0.506 nan 8.370 nan 0.000 0.516 111 N N 1.887 120.647 118.700 0.099 0.000 3.157 111 N HA 0.515 5.248 4.740 -0.012 0.000 0.291 111 N C -1.393 174.156 175.510 0.065 0.000 1.515 111 N CA -0.835 52.248 53.050 0.055 0.000 0.807 111 N CB 1.252 39.744 38.487 0.007 0.000 1.672 111 N HN 0.167 nan 8.380 nan 0.000 0.592 112 I N -1.056 119.453 120.570 -0.102 0.000 2.582 112 I HA 0.425 4.588 4.170 -0.012 0.000 0.292 112 I C -1.273 174.538 176.117 -0.510 0.000 1.066 112 I CA -0.587 60.502 61.300 -0.352 0.000 1.053 112 I CB 1.824 39.516 38.000 -0.515 0.000 1.241 112 I HN 0.610 nan 8.210 nan 0.000 0.421 113 E N 5.786 125.606 120.200 -0.632 0.000 2.227 113 E HA 0.556 4.898 4.350 -0.012 0.000 0.268 113 E C -1.763 174.366 176.600 -0.785 0.000 0.907 113 E CA -0.559 55.514 56.400 -0.545 0.000 0.786 113 E CB 2.478 32.010 29.700 -0.280 0.000 1.191 113 E HN 0.270 nan 8.360 nan 0.000 0.411 114 F N 1.254 121.124 119.950 -0.133 0.000 2.576 114 F HA 0.429 4.948 4.527 -0.012 0.000 0.313 114 F C -0.340 175.400 175.800 -0.100 0.000 1.078 114 F CA -1.022 56.902 58.000 -0.126 0.000 0.921 114 F CB 1.263 40.157 39.000 -0.177 0.000 1.232 114 F HN 0.236 nan 8.300 nan 0.000 0.459 115 I N 4.859 125.512 120.570 0.139 0.000 2.330 115 I HA 0.391 4.553 4.170 -0.012 0.000 0.286 115 I C -0.555 175.622 176.117 0.099 0.000 1.025 115 I CA -0.202 61.154 61.300 0.093 0.000 1.197 115 I CB 0.637 38.684 38.000 0.079 0.000 1.358 115 I HN 0.464 nan 8.210 nan 0.000 0.467 116 I N 5.766 126.368 120.570 0.053 0.000 2.436 116 I HA 0.328 4.491 4.170 -0.012 0.000 0.289 116 I C 0.159 176.320 176.117 0.074 0.000 1.010 116 I CA -0.693 60.604 61.300 -0.006 0.000 1.098 116 I CB 2.314 40.143 38.000 -0.286 0.000 1.266 116 I HN 0.449 nan 8.210 nan 0.000 0.434 117 K N 6.186 126.659 120.400 0.122 0.000 2.172 117 K HA 0.419 4.732 4.320 -0.012 0.000 0.276 117 K C -0.212 176.457 176.600 0.116 0.000 1.013 117 K CA -0.686 55.688 56.287 0.145 0.000 0.913 117 K CB 0.912 33.517 32.500 0.175 0.000 1.055 117 K HN 0.507 nan 8.250 nan 0.000 0.461 118 R N 2.767 123.336 120.500 0.116 0.000 2.446 118 R HA -0.051 4.282 4.340 -0.012 0.000 0.314 118 R C -0.468 175.918 176.300 0.144 0.000 1.003 118 R CA 0.141 56.299 56.100 0.096 0.000 1.018 118 R CB 0.203 30.567 30.300 0.107 0.000 0.945 118 R HN 0.504 nan 8.270 nan 0.000 0.419 119 D N 3.543 124.011 120.400 0.112 0.000 2.485 119 D HA 0.130 4.763 4.640 -0.012 0.000 0.221 119 D C -0.772 175.581 176.300 0.088 0.000 1.112 119 D CA -0.254 53.822 54.000 0.127 0.000 0.911 119 D CB 0.183 41.050 40.800 0.111 0.000 1.019 119 D HN 0.396 nan 8.370 nan 0.000 0.516 120 N N 3.323 122.087 118.700 0.105 0.000 2.380 120 N HA 0.284 5.017 4.740 -0.012 0.000 0.290 120 N C 0.952 176.442 175.510 -0.033 0.000 1.236 120 N CA -0.660 52.336 53.050 -0.090 0.000 0.780 120 N CB 1.619 39.828 38.487 -0.463 0.000 1.438 120 N HN 0.135 nan 8.380 nan 0.000 0.491 121 I N -0.098 120.405 120.570 -0.112 0.000 2.731 121 I HA 0.104 4.267 4.170 -0.012 0.000 0.260 121 I C -0.292 175.938 176.117 0.188 0.000 1.138 121 I CA 0.437 61.800 61.300 0.105 0.000 1.461 121 I CB -0.850 37.282 38.000 0.220 0.000 1.128 121 I HN 0.480 nan 8.210 nan 0.000 0.438 122 Y N 2.138 122.471 120.300 0.055 0.000 2.569 122 Y HA -0.227 4.315 4.550 -0.013 0.000 0.035 122 Y C 0.700 176.611 175.900 0.017 0.000 1.759 122 Y CA -0.435 57.679 58.100 0.024 0.000 1.373 122 Y CB -1.282 37.200 38.460 0.035 0.000 2.021 122 Y HN 0.379 nan 8.280 nan 0.000 0.264 123 D N 1.749 122.214 120.400 0.109 0.000 2.414 123 D HA 0.113 4.745 4.640 -0.012 0.000 0.259 123 D C 0.891 177.243 176.300 0.087 0.000 1.269 123 D CA 0.243 54.283 54.000 0.066 0.000 1.028 123 D CB 0.471 41.274 40.800 0.005 0.000 1.093 123 D HN 0.683 nan 8.370 nan 0.000 0.545 124 E N -0.867 119.367 120.200 0.058 0.000 2.209 124 E HA -0.199 4.144 4.350 -0.012 0.000 0.196 124 E C 1.230 177.857 176.600 0.045 0.000 0.993 124 E CA 1.162 57.593 56.400 0.051 0.000 0.819 124 E CB -0.378 29.344 29.700 0.037 0.000 0.745 124 E HN 0.482 nan 8.360 nan 0.000 0.477 125 N N -0.762 117.964 118.700 0.043 0.000 2.467 125 N HA 0.023 4.756 4.740 -0.012 0.000 0.184 125 N C 0.938 176.476 175.510 0.046 0.000 1.106 125 N CA 0.441 53.512 53.050 0.035 0.000 0.892 125 N CB 0.777 39.279 38.487 0.026 0.000 0.969 125 N HN 0.216 nan 8.380 nan 0.000 0.454 126 G N 0.205 109.053 108.800 0.079 0.000 2.157 126 G HA2 -0.259 3.693 3.960 -0.012 0.000 0.248 126 G HA3 -0.259 3.693 3.960 -0.012 0.000 0.248 126 G C -0.351 174.678 174.900 0.217 0.000 0.979 126 G CA -0.394 44.769 45.100 0.106 0.000 0.650 126 G HN 0.267 nan 8.290 nan 0.000 0.529 127 N N 0.141 118.935 118.700 0.156 0.000 2.530 127 N HA 0.437 5.169 4.740 -0.012 0.000 0.277 127 N C 0.780 176.342 175.510 0.087 0.000 1.168 127 N CA -0.307 52.818 53.050 0.124 0.000 0.979 127 N CB 0.967 39.476 38.487 0.037 0.000 1.141 127 N HN 0.286 nan 8.380 nan 0.000 0.459 128 I N 1.463 122.015 120.570 -0.031 0.000 2.648 128 I HA -0.113 4.050 4.170 -0.012 0.000 0.284 128 I C 1.809 177.774 176.117 -0.253 0.000 1.153 128 I CA 0.472 61.608 61.300 -0.273 0.000 1.426 128 I CB 0.659 38.479 38.000 -0.300 0.000 1.381 128 I HN 0.520 nan 8.210 nan 0.000 0.571 129 Q N 4.682 124.277 119.800 -0.342 0.000 2.388 129 Q HA 0.220 4.553 4.340 -0.012 0.000 0.204 129 Q C -0.644 174.868 176.000 -0.813 0.000 0.946 129 Q CA 0.628 56.087 55.803 -0.573 0.000 0.880 129 Q CB 0.604 29.016 28.738 -0.545 0.000 0.997 129 Q HN 0.533 nan 8.270 nan 0.000 0.552 130 F N 0.418 120.293 119.950 -0.126 0.000 2.565 130 F HA 0.480 5.000 4.527 -0.012 0.000 0.313 130 F C -0.691 175.025 175.800 -0.140 0.000 1.091 130 F CA -0.843 57.097 58.000 -0.099 0.000 0.915 130 F CB 1.858 40.824 39.000 -0.057 0.000 1.208 130 F HN -0.310 nan 8.300 nan 0.000 0.453 131 K N 0.975 121.431 120.400 0.092 0.000 2.244 131 K HA 0.597 4.910 4.320 -0.012 0.000 0.260 131 K C 0.062 176.675 176.600 0.021 0.000 0.951 131 K CA -0.809 55.481 56.287 0.006 0.000 0.826 131 K CB 1.916 34.407 32.500 -0.016 0.000 1.108 131 K HN 0.850 nan 8.250 nan 0.000 0.433 132 G N 1.459 110.263 108.800 0.005 0.000 2.365 132 G HA2 0.098 4.051 3.960 -0.012 0.000 0.249 132 G HA3 0.098 4.051 3.960 -0.012 0.000 0.249 132 G C 1.033 175.905 174.900 -0.047 0.000 1.288 132 G CA -0.548 44.547 45.100 -0.007 0.000 0.887 132 G HN 0.408 nan 8.290 nan 0.000 0.524 133 V N 2.208 122.051 119.914 -0.118 0.000 2.237 133 V HA -0.213 3.900 4.120 -0.012 0.000 0.245 133 V C 2.841 178.836 176.094 -0.164 0.000 1.046 133 V CA 2.151 64.301 62.300 -0.249 0.000 1.007 133 V CB -0.689 30.744 31.823 -0.650 0.000 0.638 133 V HN 0.859 nan 8.190 nan 0.000 0.445 134 C N 0.389 119.621 119.300 -0.113 0.000 2.486 134 C HA -0.062 4.391 4.460 -0.012 0.000 0.279 134 C C 3.377 178.407 174.990 0.067 0.000 1.302 134 C CA 1.016 60.056 59.018 0.036 0.000 1.720 134 C CB -0.919 26.881 27.740 0.100 0.000 2.030 134 C HN 0.793 nan 8.230 nan 0.000 0.490 135 S N 1.332 117.066 115.700 0.057 0.000 2.353 135 S HA -0.203 4.260 4.470 -0.012 0.000 0.222 135 S C 1.673 176.214 174.600 -0.099 0.000 1.035 135 S CA 1.880 60.072 58.200 -0.013 0.000 1.025 135 S CB -0.865 62.372 63.200 0.062 0.000 0.902 135 S HN 0.723 nan 8.310 nan 0.000 0.440 136 N N 0.754 119.420 118.700 -0.056 0.000 2.166 136 N HA -0.127 4.606 4.740 -0.012 0.000 0.186 136 N C 1.640 177.091 175.510 -0.098 0.000 1.019 136 N CA 1.669 54.670 53.050 -0.081 0.000 0.856 136 N CB -0.512 37.952 38.487 -0.039 0.000 0.993 136 N HN 0.679 nan 8.380 nan 0.000 0.426 137 Y N 1.665 121.872 120.300 -0.155 0.000 2.145 137 Y HA -0.128 4.414 4.550 -0.013 0.000 0.286 137 Y C 2.347 178.141 175.900 -0.177 0.000 1.145 137 Y CA 1.449 59.458 58.100 -0.151 0.000 1.148 137 Y CB -0.282 38.087 38.460 -0.151 0.000 0.981 137 Y HN -0.096 nan 8.280 nan 0.000 0.507 138 M N -0.519 118.786 119.600 -0.491 0.000 2.159 138 M HA -0.220 4.253 4.480 -0.012 0.000 0.263 138 M C 2.188 178.181 176.300 -0.512 0.000 1.063 138 M CA 1.315 56.253 55.300 -0.603 0.000 1.110 138 M CB -1.779 30.504 32.600 -0.529 0.000 1.374 138 M HN 0.451 nan 8.290 nan 0.000 0.411 139 C N 0.336 119.344 119.300 -0.486 0.000 2.500 139 C HA -0.038 4.415 4.460 -0.012 0.000 0.273 139 C C 1.727 176.379 174.990 -0.563 0.000 1.428 139 C CA 0.235 58.808 59.018 -0.741 0.000 1.766 139 C CB -0.949 26.268 27.740 -0.871 0.000 1.817 139 C HN 0.470 nan 8.230 nan 0.000 0.543 140 D N 0.600 120.782 120.400 -0.364 0.000 2.339 140 D HA 0.157 4.790 4.640 -0.012 0.000 0.217 140 D C 0.608 176.781 176.300 -0.212 0.000 1.050 140 D CA 0.162 54.029 54.000 -0.222 0.000 0.856 140 D CB -0.088 40.629 40.800 -0.140 0.000 0.922 140 D HN 0.429 nan 8.370 nan 0.000 0.518 141 L N 1.151 122.188 121.223 -0.310 0.000 2.525 141 L HA 0.019 4.352 4.340 -0.012 0.000 0.278 141 L C 0.831 177.618 176.870 -0.139 0.000 1.218 141 L CA 0.664 55.344 54.840 -0.266 0.000 0.878 141 L CB 0.438 42.299 42.059 -0.330 0.000 1.127 141 L HN -0.310 nan 8.230 nan 0.000 0.492 142 K N 3.896 124.236 120.400 -0.099 0.000 2.208 142 K HA 0.454 4.767 4.320 -0.012 0.000 0.247 142 K C -2.413 174.155 176.600 -0.052 0.000 0.953 142 K CA -1.967 54.286 56.287 -0.057 0.000 0.837 142 K CB 1.339 33.816 32.500 -0.039 0.000 1.131 142 K HN 0.213 nan 8.250 nan 0.000 0.431 143 P HA -0.113 nan 4.420 nan 0.000 0.263 143 P C 0.536 177.817 177.300 -0.031 0.000 1.175 143 P CA 1.204 64.285 63.100 -0.033 0.000 0.761 143 P CB 0.338 32.025 31.700 -0.023 0.000 0.794 144 G N 1.730 110.510 108.800 -0.034 0.000 2.179 144 G HA2 -0.209 3.743 3.960 -0.012 0.000 0.260 144 G HA3 -0.209 3.743 3.960 -0.012 0.000 0.260 144 G C 0.011 174.891 174.900 -0.034 0.000 0.977 144 G CA -0.199 44.883 45.100 -0.031 0.000 0.641 144 G HN 0.499 nan 8.290 nan 0.000 0.533 145 D N 0.818 121.194 120.400 -0.039 0.000 2.382 145 D HA 0.428 5.061 4.640 -0.012 0.000 0.245 145 D C 0.490 176.769 176.300 -0.035 0.000 1.120 145 D CA 0.157 54.137 54.000 -0.033 0.000 0.890 145 D CB 0.985 41.755 40.800 -0.051 0.000 1.201 145 D HN 0.486 nan 8.370 nan 0.000 0.433 146 E N 0.980 121.171 120.200 -0.016 0.000 2.174 146 E HA 0.333 4.676 4.350 -0.012 0.000 0.282 146 E C -1.128 175.482 176.600 0.017 0.000 0.992 146 E CA -0.701 55.681 56.400 -0.031 0.000 0.803 146 E CB 0.917 30.591 29.700 -0.044 0.000 1.090 146 E HN 0.065 nan 8.360 nan 0.000 0.396 147 V N 4.231 124.140 119.914 -0.009 0.000 2.394 147 V HA 0.184 4.297 4.120 -0.012 0.000 0.282 147 V C 0.186 176.277 176.094 -0.005 0.000 1.031 147 V CA -0.647 61.685 62.300 0.054 0.000 0.881 147 V CB 1.614 33.455 31.823 0.031 0.000 0.982 147 V HN 0.730 nan 8.190 nan 0.000 0.451 148 T N 7.680 122.251 114.554 0.028 0.000 2.737 148 T HA 0.507 4.849 4.350 -0.012 0.000 0.296 148 T C -0.052 174.668 174.700 0.033 0.000 0.922 148 T CA 0.122 62.220 62.100 -0.004 0.000 1.079 148 T CB 0.095 68.960 68.868 -0.005 0.000 0.892 148 T HN 0.477 nan 8.240 nan 0.000 0.514 149 M N 2.043 121.668 119.600 0.043 0.000 2.724 149 M HA 0.531 5.004 4.480 -0.012 0.000 0.310 149 M C 0.030 176.463 176.300 0.223 0.000 1.217 149 M CA -0.801 54.574 55.300 0.124 0.000 0.894 149 M CB 2.565 35.241 32.600 0.126 0.000 1.719 149 M HN 0.427 nan 8.290 nan 0.000 0.479 150 T N 0.142 114.869 114.554 0.288 0.000 2.896 150 T HA 0.812 5.155 4.350 -0.012 0.000 0.297 150 T C -0.273 174.670 174.700 0.404 0.000 1.108 150 T CA 0.397 62.692 62.100 0.325 0.000 1.004 150 T CB 2.075 71.055 68.868 0.187 0.000 1.159 150 T HN 1.063 nan 8.240 nan 0.000 0.499 151 G N 2.606 111.599 108.800 0.322 0.000 2.416 151 G HA2 -0.032 3.921 3.960 -0.012 0.000 0.203 151 G HA3 -0.032 3.921 3.960 -0.012 0.000 0.203 151 G C -3.088 171.795 174.900 -0.030 0.000 1.227 151 G CA -1.036 44.176 45.100 0.188 0.000 1.041 151 G HN 0.716 nan 8.290 nan 0.000 0.546 152 P HA 0.429 nan 4.420 nan 0.000 0.270 152 P C -0.348 176.985 177.300 0.055 0.000 1.227 152 P CA 0.406 63.502 63.100 -0.008 0.000 0.788 152 P CB 1.143 32.820 31.700 -0.037 0.000 0.926 153 S N 0.445 116.205 115.700 0.099 0.000 2.532 153 S HA 0.697 5.160 4.470 -0.012 0.000 0.299 153 S C -0.644 174.001 174.600 0.075 0.000 1.105 153 S CA 0.178 58.419 58.200 0.069 0.000 1.018 153 S CB 0.008 63.242 63.200 0.056 0.000 1.021 153 S HN 0.894 nan 8.310 nan 0.000 0.483 154 G N 3.600 112.444 108.800 0.072 0.000 2.911 154 G HA2 -0.020 3.933 3.960 -0.012 0.000 0.686 154 G HA3 -0.020 3.933 3.960 -0.012 0.000 0.686 154 G C -0.459 174.514 174.900 0.120 0.000 1.136 154 G CA -0.117 45.044 45.100 0.101 0.000 0.764 154 G HN 0.970 nan 8.290 nan 0.000 0.626 155 K N 0.125 120.605 120.400 0.134 0.000 2.644 155 K HA 0.393 4.706 4.320 -0.012 0.000 0.198 155 K C 0.858 177.566 176.600 0.181 0.000 1.113 155 K CA -0.362 56.005 56.287 0.134 0.000 1.073 155 K CB 0.967 33.523 32.500 0.092 0.000 0.811 155 K HN 0.391 nan 8.250 nan 0.000 0.508 156 K N 0.174 120.721 120.400 0.244 0.000 2.325 156 K HA 0.181 4.494 4.320 -0.012 0.000 0.203 156 K C -0.120 176.761 176.600 0.469 0.000 1.128 156 K CA -0.102 56.384 56.287 0.332 0.000 0.931 156 K CB 0.303 32.976 32.500 0.287 0.000 1.125 156 K HN 0.033 nan 8.250 nan 0.000 0.487 157 F N 3.347 123.471 119.950 0.290 0.000 2.662 157 F HA 0.230 4.749 4.527 -0.013 0.000 0.365 157 F C -0.652 175.251 175.800 0.172 0.000 1.222 157 F CA -0.077 58.108 58.000 0.309 0.000 1.315 157 F CB -0.283 38.872 39.000 0.258 0.000 1.711 157 F HN -0.139 nan 8.300 nan 0.000 0.651 158 L N 3.345 124.533 121.223 -0.058 0.000 2.354 158 L HA 0.427 4.759 4.340 -0.012 0.000 0.264 158 L C -0.280 176.440 176.870 -0.250 0.000 1.008 158 L CA -1.196 53.590 54.840 -0.091 0.000 0.819 158 L CB 2.121 44.181 42.059 0.002 0.000 1.339 158 L HN 0.092 nan 8.230 nan 0.000 0.420 159 L N 1.940 123.021 121.223 -0.238 0.000 2.473 159 L HA 0.217 4.550 4.340 -0.012 0.000 0.268 159 L C -1.946 174.780 176.870 -0.240 0.000 1.215 159 L CA -1.501 53.172 54.840 -0.279 0.000 0.823 159 L CB 0.366 42.276 42.059 -0.248 0.000 1.099 159 L HN 0.296 nan 8.230 nan 0.000 0.483 160 P HA 0.016 nan 4.420 nan 0.000 0.266 160 P C -0.299 176.937 177.300 -0.106 0.000 1.195 160 P CA -0.032 62.925 63.100 -0.239 0.000 0.768 160 P CB 0.246 31.733 31.700 -0.355 0.000 0.838 161 N N 0.405 119.070 118.700 -0.059 0.000 2.336 161 N HA -0.001 4.732 4.740 -0.012 0.000 0.189 161 N C -0.224 175.292 175.510 0.010 0.000 1.113 161 N CA -0.154 52.883 53.050 -0.022 0.000 0.858 161 N CB 0.048 38.525 38.487 -0.018 0.000 0.970 161 N HN 0.405 nan 8.380 nan 0.000 0.471 162 T N -2.161 112.413 114.554 0.034 0.000 2.887 162 T HA 0.231 4.574 4.350 -0.012 0.000 0.292 162 T C -0.905 173.871 174.700 0.127 0.000 1.087 162 T CA -0.903 61.237 62.100 0.067 0.000 1.009 162 T CB 1.495 70.399 68.868 0.060 0.000 1.203 162 T HN -0.170 nan 8.240 nan 0.000 0.518 163 D N 0.587 121.062 120.400 0.125 0.000 2.629 163 D HA 0.214 4.847 4.640 -0.012 0.000 0.228 163 D C -1.043 175.411 176.300 0.258 0.000 1.127 163 D CA 0.862 54.959 54.000 0.161 0.000 0.855 163 D CB -0.083 40.771 40.800 0.091 0.000 1.180 163 D HN 0.463 nan 8.370 nan 0.000 0.484 164 F N 0.921 120.938 119.950 0.113 0.000 2.539 164 F HA 0.246 4.765 4.527 -0.012 0.000 0.318 164 F C 0.844 176.685 175.800 0.069 0.000 1.135 164 F CA -0.607 57.475 58.000 0.137 0.000 0.915 164 F CB 1.626 40.769 39.000 0.239 0.000 1.176 164 F HN 0.224 nan 8.300 nan 0.000 0.440 165 S N 2.476 117.883 115.700 -0.489 0.000 2.512 165 S HA 0.351 4.814 4.470 -0.012 0.000 0.216 165 S C 0.829 175.100 174.600 -0.549 0.000 1.006 165 S CA 0.186 58.126 58.200 -0.434 0.000 0.915 165 S CB -0.137 62.885 63.200 -0.296 0.000 0.824 165 S HN 0.783 nan 8.310 nan 0.000 0.497 166 G N 1.116 109.330 108.800 -0.976 0.000 2.572 166 G HA2 0.441 4.394 3.960 -0.012 0.000 0.261 166 G HA3 0.441 4.394 3.960 -0.012 0.000 0.261 166 G C -0.939 173.909 174.900 -0.087 0.000 1.197 166 G CA -0.446 44.290 45.100 -0.606 0.000 0.870 166 G HN 0.229 nan 8.290 nan 0.000 0.548 167 D N -0.555 119.843 120.400 -0.004 0.000 2.339 167 D HA 0.352 4.985 4.640 -0.012 0.000 0.245 167 D C 0.148 176.542 176.300 0.156 0.000 1.115 167 D CA 0.484 54.538 54.000 0.090 0.000 0.917 167 D CB 1.690 42.471 40.800 -0.031 0.000 1.192 167 D HN 0.108 nan 8.370 nan 0.000 0.428 168 I N 1.353 121.972 120.570 0.082 0.000 2.498 168 I HA 0.278 4.441 4.170 -0.012 0.000 0.290 168 I C -0.371 175.529 176.117 -0.361 0.000 1.032 168 I CA -0.590 60.626 61.300 -0.140 0.000 1.073 168 I CB 1.911 39.733 38.000 -0.298 0.000 1.251 168 I HN 0.065 nan 8.210 nan 0.000 0.426 169 M N 6.363 125.796 119.600 -0.278 0.000 2.167 169 M HA 0.519 4.992 4.480 -0.012 0.000 0.333 169 M C -1.691 174.558 176.300 -0.086 0.000 1.030 169 M CA -0.485 54.711 55.300 -0.174 0.000 0.963 169 M CB 1.046 33.714 32.600 0.114 0.000 1.589 169 M HN 0.286 nan 8.290 nan 0.000 0.431 170 F N 5.817 125.621 119.950 -0.243 0.000 2.405 170 F HA 0.479 4.998 4.527 -0.013 0.000 0.355 170 F C -0.662 174.866 175.800 -0.454 0.000 1.121 170 F CA -0.807 56.714 58.000 -0.799 0.000 1.112 170 F CB 0.867 39.112 39.000 -1.258 0.000 1.126 170 F HN 0.429 nan 8.300 nan 0.000 0.481 171 L N 4.010 125.232 121.223 -0.001 0.000 2.318 171 L HA 0.740 5.073 4.340 -0.012 0.000 0.277 171 L C -0.264 176.898 176.870 0.487 0.000 1.008 171 L CA -0.456 54.540 54.840 0.260 0.000 0.846 171 L CB 1.279 43.507 42.059 0.281 0.000 1.220 171 L HN 0.720 nan 8.230 nan 0.000 0.423 172 A N 1.801 124.901 122.820 0.466 0.000 2.365 172 A HA 0.904 5.217 4.320 -0.012 0.000 0.318 172 A C -0.307 177.535 177.584 0.431 0.000 1.091 172 A CA -0.524 51.825 52.037 0.520 0.000 0.763 172 A CB 1.532 20.839 19.000 0.511 0.000 1.248 172 A HN 0.548 nan 8.150 nan 0.000 0.442 173 T N -0.260 114.483 114.554 0.316 0.000 2.824 173 T HA 0.671 5.013 4.350 -0.012 0.000 0.282 173 T C 0.856 175.722 174.700 0.275 0.000 0.993 173 T CA 0.230 62.494 62.100 0.274 0.000 0.967 173 T CB 1.116 70.070 68.868 0.142 0.000 0.960 173 T HN 2.521 nan 8.240 nan 0.000 0.441 174 G N 3.429 112.436 108.800 0.346 0.000 2.660 174 G HA2 -0.419 3.534 3.960 -0.012 0.000 0.321 174 G HA3 -0.419 3.534 3.960 -0.012 0.000 0.321 174 G C 1.251 176.370 174.900 0.364 0.000 1.246 174 G CA 1.624 46.922 45.100 0.329 0.000 1.000 174 G HN 1.841 nan 8.290 nan 0.000 0.550 175 T N -0.601 114.119 114.554 0.276 0.000 3.051 175 T HA 0.232 4.575 4.350 -0.012 0.000 0.269 175 T C 2.386 177.208 174.700 0.203 0.000 1.127 175 T CA 1.552 63.801 62.100 0.248 0.000 1.107 175 T CB -0.467 68.571 68.868 0.283 0.000 0.898 175 T HN 1.700 nan 8.240 nan 0.000 0.517 176 G N 1.131 110.050 108.800 0.198 0.000 2.586 176 G HA2 -0.066 3.887 3.960 -0.012 0.000 0.215 176 G HA3 -0.066 3.887 3.960 -0.012 0.000 0.215 176 G C 1.247 176.108 174.900 -0.065 0.000 1.128 176 G CA 0.351 45.501 45.100 0.083 0.000 0.774 176 G HN 0.510 nan 8.290 nan 0.000 0.543 177 I N 1.488 122.035 120.570 -0.040 0.000 2.454 177 I HA -0.028 4.135 4.170 -0.012 0.000 0.254 177 I C 2.881 178.875 176.117 -0.204 0.000 1.156 177 I CA 0.702 61.892 61.300 -0.184 0.000 1.433 177 I CB -0.371 37.272 38.000 -0.596 0.000 1.082 177 I HN 0.200 nan 8.210 nan 0.000 0.432 178 A N 2.003 124.726 122.820 -0.161 0.000 1.881 178 A HA -0.224 4.089 4.320 -0.012 0.000 0.219 178 A C 0.148 177.592 177.584 -0.234 0.000 1.215 178 A CA 2.668 54.621 52.037 -0.140 0.000 0.648 178 A CB -2.506 16.466 19.000 -0.047 0.000 0.832 178 A HN 0.435 nan 8.150 nan 0.000 0.455 179 P HA -0.118 nan 4.420 nan 0.000 0.218 179 P C 0.927 177.995 177.300 -0.388 0.000 1.149 179 P CA 1.012 63.891 63.100 -0.368 0.000 0.817 179 P CB -0.279 31.190 31.700 -0.386 0.000 0.785 180 F N -0.813 118.938 119.950 -0.332 0.000 2.558 180 F HA 0.052 4.571 4.527 -0.013 0.000 0.298 180 F C 2.366 177.995 175.800 -0.286 0.000 1.119 180 F CA -0.064 57.574 58.000 -0.604 0.000 1.451 180 F CB -1.513 37.167 39.000 -0.533 0.000 1.091 180 F HN -0.176 nan 8.300 nan 0.000 0.563 181 I N -0.056 120.495 120.570 -0.032 0.000 2.193 181 I HA -0.145 4.018 4.170 -0.012 0.000 0.240 181 I C 2.765 178.844 176.117 -0.064 0.000 1.084 181 I CA 1.662 62.966 61.300 0.007 0.000 1.365 181 I CB -1.022 36.930 38.000 -0.080 0.000 1.064 181 I HN 0.138 nan 8.210 nan 0.000 0.410 182 G N -0.019 108.705 108.800 -0.126 0.000 2.408 182 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.217 182 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.217 182 G C 1.745 176.566 174.900 -0.132 0.000 1.150 182 G CA 0.441 45.466 45.100 -0.125 0.000 0.776 182 G HN 0.196 nan 8.290 nan 0.000 0.542 183 M N 0.886 120.384 119.600 -0.169 0.000 2.132 183 M HA -0.044 4.428 4.480 -0.012 0.000 0.263 183 M C 2.892 179.146 176.300 -0.076 0.000 1.065 183 M CA 1.304 56.488 55.300 -0.193 0.000 1.122 183 M CB -0.096 32.250 32.600 -0.424 0.000 1.365 183 M HN 0.189 nan 8.290 nan 0.000 0.411 184 S N 0.055 115.757 115.700 0.003 0.000 2.368 184 S HA -0.165 4.298 4.470 -0.012 0.000 0.224 184 S C 1.694 176.232 174.600 -0.104 0.000 1.029 184 S CA 1.482 59.711 58.200 0.050 0.000 0.988 184 S CB -0.307 62.940 63.200 0.078 0.000 0.838 184 S HN 0.419 nan 8.310 nan 0.000 0.462 185 E N 1.709 121.863 120.200 -0.077 0.000 2.058 185 E HA -0.190 4.153 4.350 -0.012 0.000 0.194 185 E C 1.920 178.315 176.600 -0.342 0.000 0.997 185 E CA 1.524 57.806 56.400 -0.197 0.000 0.801 185 E CB -0.204 29.324 29.700 -0.286 0.000 0.746 185 E HN 0.559 nan 8.360 nan 0.000 0.450 186 E N -0.250 119.787 120.200 -0.271 0.000 2.051 186 E HA -0.161 4.182 4.350 -0.012 0.000 0.192 186 E C 2.225 178.775 176.600 -0.083 0.000 0.991 186 E CA 1.297 57.602 56.400 -0.159 0.000 0.799 186 E CB -0.127 29.514 29.700 -0.099 0.000 0.748 186 E HN 0.336 nan 8.360 nan 0.000 0.449 187 L N 0.262 121.410 121.223 -0.124 0.000 2.156 187 L HA -0.140 4.193 4.340 -0.012 0.000 0.208 187 L C 2.234 179.090 176.870 -0.025 0.000 1.095 187 L CA 0.775 55.541 54.840 -0.124 0.000 0.770 187 L CB -0.088 41.739 42.059 -0.387 0.000 0.914 187 L HN 0.142 nan 8.230 nan 0.000 0.439 188 L N -1.957 119.186 121.223 -0.134 0.000 2.425 188 L HA 0.083 4.415 4.340 -0.012 0.000 0.215 188 L C 2.257 179.051 176.870 -0.127 0.000 1.065 188 L CA 0.256 54.924 54.840 -0.286 0.000 0.842 188 L CB 0.038 41.612 42.059 -0.808 0.000 1.033 188 L HN 0.112 nan 8.230 nan 0.000 0.474 189 E N -0.977 119.202 120.200 -0.035 0.000 2.279 189 E HA 0.048 4.391 4.350 -0.012 0.000 0.199 189 E C 1.907 178.637 176.600 0.217 0.000 0.893 189 E CA 0.582 57.055 56.400 0.121 0.000 0.978 189 E CB 0.076 29.853 29.700 0.129 0.000 0.964 189 E HN 0.524 nan 8.360 nan 0.000 0.486 190 H N 1.423 120.494 119.070 0.000 0.000 2.436 190 H HA 0.113 4.662 4.556 -0.012 0.000 0.294 190 H C -0.023 175.301 175.328 -0.006 0.000 1.048 190 H CA 0.307 56.345 56.048 -0.016 0.000 1.353 190 H CB 0.241 29.981 29.762 -0.037 0.000 1.414 190 H HN -0.051 nan 8.280 nan 0.000 0.536 191 K N 0.857 121.335 120.400 0.130 0.000 3.689 191 K HA -0.202 4.110 4.320 -0.012 0.000 0.276 191 K C 0.517 177.161 176.600 0.074 0.000 0.932 191 K CA -0.154 56.190 56.287 0.095 0.000 0.758 191 K CB -1.193 31.361 32.500 0.091 0.000 1.500 191 K HN 0.378 nan 8.250 nan 0.000 0.448 192 L N 0.030 121.293 121.223 0.066 0.000 2.179 192 L HA 0.044 4.377 4.340 -0.012 0.000 0.208 192 L C 1.498 178.396 176.870 0.046 0.000 1.096 192 L CA 0.868 55.734 54.840 0.042 0.000 0.779 192 L CB -0.311 41.767 42.059 0.032 0.000 0.922 192 L HN 0.495 nan 8.230 nan 0.000 0.443 193 I N -3.455 117.154 120.570 0.065 0.000 2.863 193 I HA 0.339 4.501 4.170 -0.012 0.000 0.311 193 I C -0.275 175.916 176.117 0.123 0.000 1.026 193 I CA -0.992 60.361 61.300 0.089 0.000 1.077 193 I CB 1.500 39.562 38.000 0.102 0.000 1.262 193 I HN -0.193 nan 8.210 nan 0.000 0.461 194 K N 3.243 123.717 120.400 0.123 0.000 2.292 194 K HA 0.238 4.551 4.320 -0.012 0.000 0.290 194 K C -1.287 175.436 176.600 0.206 0.000 1.083 194 K CA -0.132 56.231 56.287 0.126 0.000 0.918 194 K CB 0.368 32.910 32.500 0.071 0.000 1.089 194 K HN 0.465 nan 8.250 nan 0.000 0.473 195 F N 3.326 123.316 119.950 0.066 0.000 2.361 195 F HA 0.134 4.654 4.527 -0.012 0.000 0.364 195 F C 0.731 176.563 175.800 0.053 0.000 1.120 195 F CA -0.622 57.433 58.000 0.091 0.000 1.102 195 F CB 0.891 39.946 39.000 0.092 0.000 1.183 195 F HN 0.444 nan 8.300 nan 0.000 0.476 196 T N 1.654 115.899 114.554 -0.516 0.000 3.174 196 T HA 0.438 4.781 4.350 -0.012 0.000 0.269 196 T C 0.736 175.034 174.700 -0.669 0.000 1.017 196 T CA -0.020 61.793 62.100 -0.479 0.000 0.899 196 T CB -0.257 68.471 68.868 -0.235 0.000 1.077 196 T HN 0.624 nan 8.240 nan 0.000 0.552 197 G N 1.104 109.128 108.800 -1.293 0.000 2.537 197 G HA2 0.531 4.484 3.960 -0.012 0.000 0.297 197 G HA3 0.531 4.484 3.960 -0.012 0.000 0.297 197 G C -0.620 173.949 174.900 -0.551 0.000 1.310 197 G CA -0.862 43.750 45.100 -0.814 0.000 1.027 197 G HN 0.282 nan 8.290 nan 0.000 0.505 198 N N -0.520 118.110 118.700 -0.118 0.000 2.456 198 N HA 0.350 5.083 4.740 -0.012 0.000 0.288 198 N C -0.634 174.973 175.510 0.162 0.000 1.059 198 N CA -0.224 52.851 53.050 0.042 0.000 0.946 198 N CB 2.151 40.630 38.487 -0.012 0.000 1.150 198 N HN 0.247 nan 8.380 nan 0.000 0.479 199 I N 1.185 121.845 120.570 0.151 0.000 2.331 199 I HA 0.165 4.328 4.170 -0.012 0.000 0.292 199 I C 0.172 176.135 176.117 -0.256 0.000 0.998 199 I CA -0.202 61.048 61.300 -0.084 0.000 1.267 199 I CB 1.174 39.188 38.000 0.023 0.000 1.386 199 I HN 0.203 nan 8.210 nan 0.000 0.476 200 T N 7.384 121.754 114.554 -0.307 0.000 2.772 200 T HA 0.372 4.714 4.350 -0.012 0.000 0.288 200 T C -0.524 173.998 174.700 -0.297 0.000 0.994 200 T CA -0.361 61.568 62.100 -0.284 0.000 0.951 200 T CB 0.983 69.776 68.868 -0.125 0.000 0.933 200 T HN 0.173 nan 8.240 nan 0.000 0.447 201 L N 6.072 127.084 121.223 -0.352 0.000 2.257 201 L HA 0.570 4.903 4.340 -0.012 0.000 0.290 201 L C -0.799 176.080 176.870 0.015 0.000 1.044 201 L CA -0.449 54.332 54.840 -0.099 0.000 0.810 201 L CB 0.710 42.773 42.059 0.008 0.000 1.193 201 L HN 0.399 nan 8.230 nan 0.000 0.425 202 V N 6.632 126.604 119.914 0.097 0.000 2.328 202 V HA 0.312 4.425 4.120 -0.012 0.000 0.278 202 V C -0.998 175.273 176.094 0.295 0.000 1.021 202 V CA -0.621 61.779 62.300 0.166 0.000 0.838 202 V CB 0.821 32.731 31.823 0.145 0.000 0.999 202 V HN 0.620 nan 8.190 nan 0.000 0.447 203 Y N 3.940 124.327 120.300 0.145 0.000 2.326 203 Y HA 0.775 5.317 4.550 -0.013 0.000 0.329 203 Y C 0.241 176.235 175.900 0.157 0.000 0.973 203 Y CA -1.601 56.608 58.100 0.181 0.000 1.162 203 Y CB 1.815 40.395 38.460 0.201 0.000 1.147 203 Y HN 0.638 nan 8.280 nan 0.000 0.456 204 G N 3.519 112.495 108.800 0.293 0.000 2.372 204 G HA2 0.744 4.697 3.960 -0.012 0.000 0.323 204 G HA3 0.744 4.697 3.960 -0.012 0.000 0.323 204 G C -1.530 173.381 174.900 0.019 0.000 1.152 204 G CA -0.315 44.854 45.100 0.116 0.000 0.906 204 G HN 0.965 nan 8.290 nan 0.000 0.460 205 A N 3.504 126.284 122.820 -0.066 0.000 2.594 205 A HA 0.842 5.155 4.320 -0.012 0.000 0.295 205 A C -2.314 175.237 177.584 -0.055 0.000 1.071 205 A CA -1.217 50.791 52.037 -0.048 0.000 0.685 205 A CB 1.717 20.635 19.000 -0.137 0.000 1.285 205 A HN 0.366 nan 8.150 nan 0.000 0.405 206 P HA -0.053 nan 4.420 nan 0.000 0.215 206 P C -0.365 176.657 177.300 -0.464 0.000 1.157 206 P CA 1.623 64.586 63.100 -0.228 0.000 0.868 206 P CB -0.046 31.572 31.700 -0.136 0.000 0.788 207 Y N -2.372 117.919 120.300 -0.015 0.000 2.570 207 Y HA 0.244 4.788 4.550 -0.011 0.000 0.345 207 Y C 1.918 177.796 175.900 -0.037 0.000 1.014 207 Y CA -0.581 57.505 58.100 -0.024 0.000 1.063 207 Y CB 0.925 39.375 38.460 -0.017 0.000 1.272 207 Y HN -0.249 nan 8.280 nan 0.000 0.477 208 S N -0.701 115.078 115.700 0.130 0.000 2.382 208 S HA -0.198 4.265 4.470 -0.012 0.000 0.228 208 S C 1.090 175.720 174.600 0.049 0.000 1.027 208 S CA 1.695 59.924 58.200 0.048 0.000 0.991 208 S CB -0.426 62.800 63.200 0.044 0.000 0.823 208 S HN 0.830 nan 8.310 nan 0.000 0.469 209 D N 1.171 121.615 120.400 0.072 0.000 2.378 209 D HA -0.027 4.606 4.640 -0.012 0.000 0.227 209 D C 1.259 177.596 176.300 0.061 0.000 1.012 209 D CA 0.522 54.553 54.000 0.052 0.000 0.905 209 D CB -0.516 40.300 40.800 0.026 0.000 0.895 209 D HN 0.660 nan 8.370 nan 0.000 0.532 210 E N -0.639 119.610 120.200 0.082 0.000 2.472 210 E HA 0.091 4.433 4.350 -0.012 0.000 0.196 210 E C -0.085 176.551 176.600 0.060 0.000 1.033 210 E CA -0.511 55.942 56.400 0.089 0.000 0.886 210 E CB 0.444 30.223 29.700 0.131 0.000 0.944 210 E HN 0.101 nan 8.360 nan 0.000 0.492 211 L N 2.072 123.289 121.223 -0.011 0.000 2.410 211 L HA 0.072 4.405 4.340 -0.012 0.000 0.273 211 L C 0.200 177.162 176.870 0.152 0.000 1.152 211 L CA -0.038 54.758 54.840 -0.075 0.000 0.855 211 L CB 0.623 42.582 42.059 -0.167 0.000 1.129 211 L HN -0.130 nan 8.230 nan 0.000 0.463 212 V N 2.576 122.699 119.914 0.349 0.000 3.019 212 V HA 0.611 4.724 4.120 -0.012 0.000 0.317 212 V C 0.538 176.820 176.094 0.312 0.000 1.094 212 V CA -1.040 61.423 62.300 0.272 0.000 1.000 212 V CB 1.948 33.894 31.823 0.206 0.000 1.060 212 V HN 0.730 nan 8.190 nan 0.000 0.443 213 M N 0.736 120.461 119.600 0.209 0.000 2.818 213 M HA -0.171 4.302 4.480 -0.012 0.000 0.204 213 M C 0.548 177.016 176.300 0.279 0.000 0.552 213 M CA 0.686 56.116 55.300 0.216 0.000 0.687 213 M CB -2.004 30.713 32.600 0.195 0.000 2.512 213 M HN 0.866 nan 8.290 nan 0.000 0.563 214 M N -0.505 119.238 119.600 0.239 0.000 2.200 214 M HA -0.076 4.396 4.480 -0.012 0.000 0.265 214 M C 1.461 177.864 176.300 0.173 0.000 1.066 214 M CA 1.773 57.208 55.300 0.225 0.000 1.127 214 M CB -0.547 32.162 32.600 0.181 0.000 1.379 214 M HN 0.216 nan 8.290 nan 0.000 0.420 215 D N -0.500 119.990 120.400 0.149 0.000 2.123 215 D HA -0.210 4.422 4.640 -0.012 0.000 0.196 215 D C 1.824 178.200 176.300 0.127 0.000 0.992 215 D CA 1.239 55.310 54.000 0.119 0.000 0.833 215 D CB -0.449 40.413 40.800 0.104 0.000 0.954 215 D HN 0.427 nan 8.370 nan 0.000 0.455 216 Y N 0.990 121.324 120.300 0.056 0.000 2.220 216 Y HA -0.060 4.483 4.550 -0.012 0.000 0.291 216 Y C 2.052 177.973 175.900 0.034 0.000 1.129 216 Y CA 1.175 59.294 58.100 0.032 0.000 1.161 216 Y CB -0.317 38.153 38.460 0.016 0.000 0.997 216 Y HN -0.083 nan 8.280 nan 0.000 0.522 217 L N 0.121 121.346 121.223 0.004 0.000 2.056 217 L HA -0.193 4.140 4.340 -0.012 0.000 0.207 217 L C 2.367 179.278 176.870 0.069 0.000 1.078 217 L CA 1.610 56.455 54.840 0.009 0.000 0.749 217 L CB -0.478 41.754 42.059 0.288 0.000 0.901 217 L HN 0.138 nan 8.230 nan 0.000 0.433 218 K N -0.122 120.334 120.400 0.093 0.000 2.155 218 K HA -0.051 4.262 4.320 -0.012 0.000 0.203 218 K C 2.112 178.731 176.600 0.031 0.000 1.052 218 K CA 0.998 57.345 56.287 0.099 0.000 0.948 218 K CB -0.272 32.285 32.500 0.096 0.000 0.728 218 K HN 0.358 nan 8.250 nan 0.000 0.448 219 G N 1.462 110.236 108.800 -0.044 0.000 2.408 219 G HA2 -0.205 3.747 3.960 -0.012 0.000 0.217 219 G HA3 -0.205 3.747 3.960 -0.012 0.000 0.217 219 G C 1.461 176.281 174.900 -0.135 0.000 1.150 219 G CA 0.383 45.435 45.100 -0.080 0.000 0.776 219 G HN 0.088 nan 8.290 nan 0.000 0.542 220 L N -0.017 121.040 121.223 -0.276 0.000 2.083 220 L HA -0.039 4.293 4.340 -0.012 0.000 0.209 220 L C 2.742 179.629 176.870 0.029 0.000 1.083 220 L CA 1.385 56.065 54.840 -0.266 0.000 0.752 220 L CB -0.294 41.233 42.059 -0.887 0.000 0.899 220 L HN 0.354 nan 8.230 nan 0.000 0.433 221 E N 0.088 120.390 120.200 0.170 0.000 2.072 221 E HA -0.215 4.128 4.350 -0.012 0.000 0.191 221 E C 2.293 178.984 176.600 0.151 0.000 0.985 221 E CA 1.420 58.021 56.400 0.336 0.000 0.801 221 E CB 0.104 29.997 29.700 0.322 0.000 0.750 221 E HN 0.459 nan 8.360 nan 0.000 0.452 222 S N 0.238 115.976 115.700 0.064 0.000 2.402 222 S HA -0.156 4.307 4.470 -0.012 0.000 0.229 222 S C 1.955 176.531 174.600 -0.041 0.000 1.021 222 S CA 1.241 59.450 58.200 0.015 0.000 0.974 222 S CB -0.094 63.107 63.200 0.002 0.000 0.800 222 S HN 0.159 nan 8.310 nan 0.000 0.484 223 K N -0.307 120.023 120.400 -0.117 0.000 2.262 223 K HA 0.056 4.369 4.320 -0.012 0.000 0.200 223 K C 1.551 177.899 176.600 -0.421 0.000 1.049 223 K CA 0.857 56.956 56.287 -0.313 0.000 0.979 223 K CB -0.026 32.184 32.500 -0.483 0.000 0.773 223 K HN 0.595 nan 8.250 nan 0.000 0.474 224 H N -1.114 117.980 119.070 0.041 0.000 2.506 224 H HA 0.197 4.746 4.556 -0.012 0.000 0.289 224 H C 0.777 176.159 175.328 0.090 0.000 1.009 224 H CA 0.569 56.661 56.048 0.073 0.000 1.303 224 H CB 0.635 30.452 29.762 0.091 0.000 1.453 224 H HN -0.038 nan 8.280 nan 0.000 0.526 225 K N -0.409 120.106 120.400 0.192 0.000 3.553 225 K HA -0.322 3.991 4.320 -0.012 0.000 0.280 225 K C 0.922 177.601 176.600 0.131 0.000 1.061 225 K CA 1.355 57.717 56.287 0.125 0.000 1.101 225 K CB -1.413 31.130 32.500 0.071 0.000 1.421 225 K HN 0.440 nan 8.250 nan 0.000 0.440 226 N N -1.228 117.588 118.700 0.193 0.000 2.463 226 N HA -0.023 4.709 4.740 -0.012 0.000 0.181 226 N C -0.469 175.194 175.510 0.255 0.000 1.078 226 N CA 0.326 53.487 53.050 0.185 0.000 0.902 226 N CB 0.211 38.827 38.487 0.216 0.000 0.970 226 N HN 0.150 nan 8.380 nan 0.000 0.451 227 F N 1.298 121.314 119.950 0.109 0.000 2.507 227 F HA 0.423 4.943 4.527 -0.012 0.000 0.328 227 F C -0.945 174.896 175.800 0.069 0.000 1.136 227 F CA -0.916 57.135 58.000 0.084 0.000 0.930 227 F CB 1.182 40.237 39.000 0.091 0.000 1.166 227 F HN -0.385 nan 8.300 nan 0.000 0.436 228 K N 6.752 126.871 120.400 -0.469 0.000 2.274 228 K HA 0.446 4.759 4.320 -0.012 0.000 0.262 228 K C -1.892 174.378 176.600 -0.550 0.000 0.961 228 K CA -0.838 55.252 56.287 -0.328 0.000 0.833 228 K CB 1.771 34.169 32.500 -0.169 0.000 1.102 228 K HN 0.781 nan 8.250 nan 0.000 0.436 229 L N 6.281 127.349 121.223 -0.258 0.000 2.280 229 L HA 0.523 4.856 4.340 -0.012 0.000 0.287 229 L C -1.094 175.780 176.870 0.008 0.000 1.023 229 L CA -0.234 54.544 54.840 -0.103 0.000 0.819 229 L CB 0.783 42.927 42.059 0.143 0.000 1.212 229 L HN 0.528 nan 8.230 nan 0.000 0.420 230 I N 4.189 124.779 120.570 0.033 0.000 2.433 230 I HA 0.500 4.662 4.170 -0.012 0.000 0.292 230 I C -0.005 176.182 176.117 0.116 0.000 1.001 230 I CA -0.456 60.883 61.300 0.066 0.000 1.119 230 I CB 2.231 40.265 38.000 0.057 0.000 1.289 230 I HN 0.701 nan 8.210 nan 0.000 0.438 231 T N 2.270 116.877 114.554 0.089 0.000 2.918 231 T HA 0.856 5.199 4.350 -0.012 0.000 0.286 231 T C -0.500 174.229 174.700 0.048 0.000 1.026 231 T CA -0.892 61.247 62.100 0.066 0.000 1.031 231 T CB 2.048 70.923 68.868 0.011 0.000 1.046 231 T HN 0.670 nan 8.240 nan 0.000 0.479 232 A N 2.631 125.473 122.820 0.036 0.000 2.410 232 A HA 0.682 4.995 4.320 -0.012 0.000 0.289 232 A C -0.452 177.117 177.584 -0.025 0.000 1.200 232 A CA -0.903 51.153 52.037 0.032 0.000 0.751 232 A CB 0.148 19.211 19.000 0.105 0.000 1.161 232 A HN 0.867 nan 8.150 nan 0.000 0.459 233 I N 3.132 123.662 120.570 -0.067 0.000 2.337 233 I HA 0.147 4.309 4.170 -0.012 0.000 0.285 233 I C 1.553 177.565 176.117 -0.174 0.000 1.041 233 I CA -0.219 61.015 61.300 -0.109 0.000 1.199 233 I CB 1.604 39.552 38.000 -0.087 0.000 1.370 233 I HN 0.733 nan 8.210 nan 0.000 0.470 234 S N 5.178 120.753 115.700 -0.209 0.000 2.402 234 S HA -0.067 4.396 4.470 -0.012 0.000 0.229 234 S C 1.666 176.078 174.600 -0.312 0.000 1.021 234 S CA 0.674 58.681 58.200 -0.321 0.000 0.974 234 S CB -0.108 62.934 63.200 -0.263 0.000 0.800 234 S HN 0.665 nan 8.310 nan 0.000 0.484 235 R N 0.438 120.708 120.500 -0.383 0.000 2.393 235 R HA 0.339 4.672 4.340 -0.012 0.000 0.244 235 R C 1.070 177.210 176.300 -0.266 0.000 0.920 235 R CA 0.292 56.146 56.100 -0.411 0.000 1.076 235 R CB 0.218 30.053 30.300 -0.775 0.000 1.119 235 R HN 0.559 nan 8.270 nan 0.000 0.524 236 E N -0.269 119.810 120.200 -0.202 0.000 2.536 236 E HA 0.100 4.443 4.350 -0.012 0.000 0.220 236 E C -0.411 176.138 176.600 -0.086 0.000 0.876 236 E CA 0.146 56.496 56.400 -0.083 0.000 1.190 236 E CB 1.060 30.746 29.700 -0.023 0.000 1.191 236 E HN 0.192 nan 8.360 nan 0.000 0.557 237 E N 1.090 121.214 120.200 -0.127 0.000 2.256 237 E HA 0.398 4.741 4.350 -0.012 0.000 0.267 237 E C -0.940 175.564 176.600 -0.161 0.000 0.892 237 E CA -0.532 55.795 56.400 -0.122 0.000 0.775 237 E CB 2.312 31.947 29.700 -0.108 0.000 1.207 237 E HN -0.148 nan 8.360 nan 0.000 0.420 238 K N 2.042 122.352 120.400 -0.150 0.000 2.259 238 K HA 0.257 4.569 4.320 -0.012 0.000 0.252 238 K C -0.220 176.254 176.600 -0.209 0.000 0.936 238 K CA -0.803 55.375 56.287 -0.181 0.000 0.810 238 K CB 1.345 33.761 32.500 -0.141 0.000 1.143 238 K HN 0.543 nan 8.250 nan 0.000 0.427 239 N N 0.224 118.751 118.700 -0.289 0.000 2.467 239 N HA -0.031 4.702 4.740 -0.012 0.000 0.262 239 N C 0.404 175.711 175.510 -0.339 0.000 1.234 239 N CA -0.163 52.691 53.050 -0.327 0.000 0.952 239 N CB 1.297 39.467 38.487 -0.529 0.000 1.158 239 N HN 0.580 nan 8.380 nan 0.000 0.463 240 S N 0.170 115.551 115.700 -0.533 0.000 2.527 240 S HA -0.008 4.455 4.470 -0.012 0.000 0.222 240 S C 1.222 175.528 174.600 -0.490 0.000 0.985 240 S CA -0.015 57.870 58.200 -0.526 0.000 0.921 240 S CB -0.468 62.383 63.200 -0.581 0.000 0.772 240 S HN 0.550 nan 8.310 nan 0.000 0.529 241 F N 3.444 123.353 119.950 -0.068 0.000 2.094 241 F HA 0.142 4.662 4.527 -0.012 0.000 0.291 241 F C 2.103 177.882 175.800 -0.036 0.000 1.109 241 F CA 1.059 59.041 58.000 -0.030 0.000 1.221 241 F CB -0.596 38.415 39.000 0.018 0.000 1.014 241 F HN 0.380 nan 8.300 nan 0.000 0.473 242 D N -2.178 118.290 120.400 0.113 0.000 2.469 242 D HA 0.237 4.870 4.640 -0.012 0.000 0.213 242 D C 1.629 177.915 176.300 -0.022 0.000 1.135 242 D CA 0.518 54.546 54.000 0.048 0.000 0.834 242 D CB 0.131 40.979 40.800 0.079 0.000 1.009 242 D HN 0.339 nan 8.370 nan 0.000 0.507 243 G N -0.323 108.428 108.800 -0.082 0.000 2.168 243 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.263 243 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.263 243 G C 0.726 175.564 174.900 -0.103 0.000 0.977 243 G CA 0.232 45.272 45.100 -0.100 0.000 0.659 243 G HN 0.800 nan 8.290 nan 0.000 0.533 244 G N -0.795 107.940 108.800 -0.109 0.000 2.588 244 G HA2 0.541 4.494 3.960 -0.012 0.000 0.281 244 G HA3 0.541 4.494 3.960 -0.012 0.000 0.281 244 G C 0.438 175.225 174.900 -0.188 0.000 1.236 244 G CA -0.602 44.444 45.100 -0.090 0.000 0.969 244 G HN 0.570 nan 8.290 nan 0.000 0.504 245 R N -0.939 119.448 120.500 -0.189 0.000 2.638 245 R HA 0.021 4.353 4.340 -0.012 0.000 0.268 245 R C 0.138 176.098 176.300 -0.566 0.000 1.006 245 R CA -0.021 55.841 56.100 -0.397 0.000 1.088 245 R CB 0.255 30.249 30.300 -0.509 0.000 0.950 245 R HN 0.408 nan 8.270 nan 0.000 0.419 246 M N 3.734 123.047 119.600 -0.478 0.000 2.143 246 M HA 0.171 4.644 4.480 -0.012 0.000 0.348 246 M C -1.562 174.574 176.300 -0.272 0.000 1.375 246 M CA 0.341 55.486 55.300 -0.259 0.000 1.124 246 M CB 0.264 32.773 32.600 -0.152 0.000 1.669 246 M HN 0.340 nan 8.290 nan 0.000 0.469 247 Y N 3.783 124.326 120.300 0.406 0.000 2.621 247 Y HA 0.389 4.933 4.550 -0.010 0.000 0.334 247 Y C 1.218 177.202 175.900 0.140 0.000 1.074 247 Y CA -0.951 57.259 58.100 0.184 0.000 1.149 247 Y CB 0.590 39.096 38.460 0.076 0.000 1.302 247 Y HN 0.717 nan 8.280 nan 0.000 0.501 248 I N -1.513 119.218 120.570 0.270 0.000 2.567 248 I HA -0.191 3.972 4.170 -0.012 0.000 0.257 248 I C 1.791 177.983 176.117 0.125 0.000 1.184 248 I CA 1.912 63.325 61.300 0.189 0.000 1.451 248 I CB -0.492 37.624 38.000 0.193 0.000 1.089 248 I HN 0.528 nan 8.210 nan 0.000 0.441 249 S N 0.860 116.586 115.700 0.043 0.000 2.402 249 S HA -0.216 4.247 4.470 -0.012 0.000 0.229 249 S C 1.775 176.320 174.600 -0.091 0.000 1.021 249 S CA 1.336 59.487 58.200 -0.081 0.000 0.974 249 S CB -1.055 62.027 63.200 -0.196 0.000 0.800 249 S HN 0.685 nan 8.310 nan 0.000 0.484 250 H N 0.926 120.094 119.070 0.162 0.000 2.462 250 H HA 0.234 4.782 4.556 -0.013 0.000 0.292 250 H C 2.427 177.915 175.328 0.266 0.000 1.049 250 H CA 1.048 57.234 56.048 0.231 0.000 1.334 250 H CB 0.097 30.042 29.762 0.305 0.000 1.404 250 H HN 0.182 nan 8.280 nan 0.000 0.544 251 R N 0.415 121.083 120.500 0.281 0.000 2.090 251 R HA -0.049 4.283 4.340 -0.012 0.000 0.228 251 R C 2.297 178.695 176.300 0.163 0.000 1.110 251 R CA 0.617 56.842 56.100 0.209 0.000 0.973 251 R CB -0.744 29.653 30.300 0.163 0.000 0.869 251 R HN 0.240 nan 8.270 nan 0.000 0.440 252 V N 1.219 121.205 119.914 0.121 0.000 2.332 252 V HA -0.250 3.863 4.120 -0.012 0.000 0.248 252 V C 2.609 178.739 176.094 0.060 0.000 1.055 252 V CA 1.988 64.336 62.300 0.081 0.000 1.038 252 V CB -0.565 31.275 31.823 0.027 0.000 0.651 252 V HN 0.270 nan 8.190 nan 0.000 0.450 253 R N 0.038 120.553 120.500 0.026 0.000 2.096 253 R HA -0.185 4.148 4.340 -0.012 0.000 0.235 253 R C 2.238 178.594 176.300 0.094 0.000 1.127 253 R CA 1.797 57.858 56.100 -0.066 0.000 0.968 253 R CB -0.158 29.920 30.300 -0.370 0.000 0.861 253 R HN 0.646 nan 8.270 nan 0.000 0.440 254 E N -0.426 119.934 120.200 0.267 0.000 2.274 254 E HA -0.107 4.236 4.350 -0.012 0.000 0.194 254 E C 0.564 177.257 176.600 0.154 0.000 0.996 254 E CA 0.452 57.019 56.400 0.278 0.000 0.840 254 E CB 0.291 30.146 29.700 0.259 0.000 0.772 254 E HN 0.268 nan 8.360 nan 0.000 0.491 255 Q N -0.228 119.647 119.800 0.126 0.000 2.341 255 Q HA 0.275 4.608 4.340 -0.012 0.000 0.325 255 Q C 0.828 176.887 176.000 0.097 0.000 0.920 255 Q CA -0.131 55.731 55.803 0.099 0.000 1.065 255 Q CB 0.961 29.757 28.738 0.096 0.000 1.218 255 Q HN 0.179 nan 8.270 nan 0.000 0.434 256 A N 0.766 123.637 122.820 0.085 0.000 1.908 256 A HA -0.252 4.060 4.320 -0.012 0.000 0.218 256 A C 2.014 179.645 177.584 0.079 0.000 1.181 256 A CA 1.817 53.898 52.037 0.074 0.000 0.627 256 A CB -0.216 18.816 19.000 0.053 0.000 0.818 256 A HN 0.523 nan 8.150 nan 0.000 0.445 257 E N -0.146 120.093 120.200 0.066 0.000 2.058 257 E HA -0.176 4.166 4.350 -0.012 0.000 0.194 257 E C 2.166 178.800 176.600 0.058 0.000 0.997 257 E CA 1.235 57.667 56.400 0.053 0.000 0.801 257 E CB -0.291 29.433 29.700 0.039 0.000 0.746 257 E HN 0.538 nan 8.360 nan 0.000 0.450 258 A N 0.606 123.464 122.820 0.064 0.000 1.877 258 A HA -0.151 4.162 4.320 -0.012 0.000 0.216 258 A C 2.454 180.099 177.584 0.103 0.000 1.186 258 A CA 1.650 53.723 52.037 0.060 0.000 0.620 258 A CB -0.838 18.195 19.000 0.056 0.000 0.822 258 A HN 0.234 nan 8.150 nan 0.000 0.443 259 V N 0.173 120.201 119.914 0.189 0.000 2.287 259 V HA -0.307 3.805 4.120 -0.012 0.000 0.248 259 V C 2.481 178.751 176.094 0.293 0.000 1.053 259 V CA 2.462 64.980 62.300 0.362 0.000 1.027 259 V CB -0.712 31.287 31.823 0.293 0.000 0.646 259 V HN 0.539 nan 8.190 nan 0.000 0.447 260 K N -0.283 120.217 120.400 0.168 0.000 2.097 260 K HA -0.167 4.145 4.320 -0.012 0.000 0.205 260 K C 2.281 178.929 176.600 0.080 0.000 1.050 260 K CA 1.256 57.617 56.287 0.123 0.000 0.938 260 K CB -0.164 32.385 32.500 0.082 0.000 0.718 260 K HN 0.422 nan 8.250 nan 0.000 0.442 261 K N 0.653 121.083 120.400 0.049 0.000 2.026 261 K HA -0.124 4.189 4.320 -0.012 0.000 0.208 261 K C 2.051 178.638 176.600 -0.021 0.000 1.048 261 K CA 1.340 57.630 56.287 0.005 0.000 0.929 261 K CB -0.122 32.371 32.500 -0.012 0.000 0.713 261 K HN 0.078 nan 8.250 nan 0.000 0.439 262 I N 1.032 121.572 120.570 -0.051 0.000 2.142 262 I HA -0.299 3.864 4.170 -0.012 0.000 0.240 262 I C 2.159 178.239 176.117 -0.062 0.000 1.078 262 I CA 1.210 62.409 61.300 -0.167 0.000 1.343 262 I CB -0.222 37.426 38.000 -0.587 0.000 1.046 262 I HN 0.111 nan 8.210 nan 0.000 0.405 263 L N 0.457 121.733 121.223 0.088 0.000 2.079 263 L HA -0.237 4.096 4.340 -0.012 0.000 0.210 263 L C 1.808 178.737 176.870 0.099 0.000 1.081 263 L CA 1.371 56.315 54.840 0.173 0.000 0.752 263 L CB -0.495 41.720 42.059 0.260 0.000 0.896 263 L HN 0.388 nan 8.230 nan 0.000 0.433 264 N N -1.052 117.686 118.700 0.064 0.000 2.250 264 N HA 0.060 4.793 4.740 -0.012 0.000 0.190 264 N C 1.289 176.804 175.510 0.008 0.000 1.116 264 N CA 0.813 53.888 53.050 0.042 0.000 0.881 264 N CB 0.881 39.391 38.487 0.040 0.000 1.006 264 N HN 0.237 nan 8.380 nan 0.000 0.491 265 G N -0.637 108.155 108.800 -0.013 0.000 3.863 265 G HA2 0.392 4.344 3.960 -0.012 0.000 0.290 265 G HA3 0.392 4.344 3.960 -0.012 0.000 0.290 265 G C 0.788 175.639 174.900 -0.081 0.000 1.018 265 G CA 0.015 45.085 45.100 -0.051 0.000 0.824 265 G HN 0.229 nan 8.290 nan 0.000 0.507 266 G N -0.575 108.201 108.800 -0.040 0.000 2.176 266 G HA2 0.032 3.985 3.960 -0.012 0.000 0.252 266 G HA3 0.032 3.985 3.960 -0.012 0.000 0.252 266 G C 0.748 175.674 174.900 0.045 0.000 1.024 266 G CA 0.294 45.383 45.100 -0.018 0.000 0.755 266 G HN 1.029 nan 8.290 nan 0.000 0.507 267 G N -1.067 107.749 108.800 0.026 0.000 2.543 267 G HA2 0.710 4.662 3.960 -0.012 0.000 0.290 267 G HA3 0.710 4.662 3.960 -0.012 0.000 0.290 267 G C -0.015 174.931 174.900 0.077 0.000 1.310 267 G CA -0.893 44.266 45.100 0.098 0.000 1.025 267 G HN 0.529 nan 8.290 nan 0.000 0.502 268 R N -1.116 119.390 120.500 0.009 0.000 2.686 268 R HA 0.403 4.736 4.340 -0.012 0.000 0.283 268 R C -1.648 174.509 176.300 -0.238 0.000 0.978 268 R CA -0.541 55.535 56.100 -0.040 0.000 0.897 268 R CB 2.118 32.466 30.300 0.080 0.000 1.192 268 R HN 0.350 nan 8.270 nan 0.000 0.457 269 F N 1.854 121.847 119.950 0.072 0.000 2.436 269 F HA 0.397 4.918 4.527 -0.009 0.000 0.340 269 F C -0.339 175.512 175.800 0.086 0.000 1.113 269 F CA -0.613 57.451 58.000 0.106 0.000 1.022 269 F CB 1.001 40.056 39.000 0.092 0.000 1.128 269 F HN 0.326 nan 8.300 nan 0.000 0.466 270 Y N 3.757 124.326 120.300 0.447 0.000 2.328 270 Y HA 0.591 5.134 4.550 -0.012 0.000 0.333 270 Y C -0.295 176.010 175.900 0.674 0.000 0.958 270 Y CA -0.758 57.659 58.100 0.528 0.000 1.167 270 Y CB 1.366 40.136 38.460 0.517 0.000 1.151 270 Y HN 0.356 nan 8.280 nan 0.000 0.470 271 I N 3.919 124.988 120.570 0.832 0.000 2.382 271 I HA 0.397 4.559 4.170 -0.012 0.000 0.286 271 I C -0.814 175.685 176.117 0.637 0.000 1.002 271 I CA -0.511 61.174 61.300 0.642 0.000 1.135 271 I CB 1.174 39.396 38.000 0.371 0.000 1.288 271 I HN 0.551 nan 8.210 nan 0.000 0.448 272 C N 5.220 124.866 119.300 0.576 0.000 2.626 272 C HA 0.989 5.442 4.460 -0.012 0.000 0.310 272 C C 0.270 175.316 174.990 0.092 0.000 1.191 272 C CA 0.429 59.567 59.018 0.200 0.000 1.517 272 C CB 0.599 28.284 27.740 -0.092 0.000 2.102 272 C HN 1.094 nan 8.230 nan 0.000 0.479 273 G N 2.959 111.655 108.800 -0.174 0.000 2.346 273 G HA2 0.456 4.409 3.960 -0.012 0.000 0.294 273 G HA3 0.456 4.409 3.960 -0.012 0.000 0.294 273 G C -0.575 173.928 174.900 -0.661 0.000 1.294 273 G CA 0.013 44.900 45.100 -0.354 0.000 0.962 273 G HN 1.463 nan 8.290 nan 0.000 0.508 274 G N -0.235 108.292 108.800 -0.455 0.000 2.568 274 G HA2 0.896 4.849 3.960 -0.012 0.000 0.313 274 G HA3 0.896 4.849 3.960 -0.012 0.000 0.313 274 G C -2.405 172.408 174.900 -0.145 0.000 1.227 274 G CA -0.771 44.120 45.100 -0.347 0.000 0.979 274 G HN 0.659 nan 8.290 nan 0.000 0.486 275 P HA 0.296 nan 4.420 nan 0.000 0.302 275 P C -0.494 176.741 177.300 -0.109 0.000 1.307 275 P CA -0.737 62.304 63.100 -0.098 0.000 0.754 275 P CB 1.012 32.686 31.700 -0.044 0.000 1.298 276 K N -0.566 119.797 120.400 -0.061 0.000 2.484 276 K HA 0.238 4.551 4.320 -0.012 0.000 0.280 276 K C 1.013 177.589 176.600 -0.039 0.000 1.013 276 K CA 1.262 57.527 56.287 -0.038 0.000 1.029 276 K CB -0.826 31.672 32.500 -0.002 0.000 0.902 276 K HN 0.818 nan 8.250 nan 0.000 0.481 277 G N 3.712 112.496 108.800 -0.026 0.000 2.159 277 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.256 277 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.256 277 G C 0.518 175.395 174.900 -0.038 0.000 0.977 277 G CA 0.632 45.721 45.100 -0.019 0.000 0.652 277 G HN 0.737 nan 8.290 nan 0.000 0.531 278 M N 0.385 119.954 119.600 -0.051 0.000 2.374 278 M HA 0.144 4.617 4.480 -0.012 0.000 0.264 278 M C 1.974 178.263 176.300 -0.019 0.000 1.067 278 M CA 2.452 57.713 55.300 -0.065 0.000 1.103 278 M CB -0.343 32.209 32.600 -0.078 0.000 1.402 278 M HN 0.290 nan 8.290 nan 0.000 0.444 279 E N 1.655 121.874 120.200 0.032 0.000 2.204 279 E HA -0.227 4.115 4.350 -0.012 0.000 0.194 279 E C 1.782 178.451 176.600 0.114 0.000 0.989 279 E CA 1.529 57.983 56.400 0.090 0.000 0.824 279 E CB -0.548 29.231 29.700 0.132 0.000 0.756 279 E HN 0.769 nan 8.360 nan 0.000 0.477 280 K N 1.056 121.505 120.400 0.082 0.000 2.000 280 K HA -0.150 4.163 4.320 -0.012 0.000 0.218 280 K C 2.303 178.899 176.600 -0.007 0.000 1.053 280 K CA 2.310 58.610 56.287 0.020 0.000 0.946 280 K CB -0.822 31.544 32.500 -0.223 0.000 0.723 280 K HN 0.225 nan 8.250 nan 0.000 0.446 281 G N -0.018 108.739 108.800 -0.072 0.000 2.442 281 G HA2 -0.221 3.731 3.960 -0.012 0.000 0.219 281 G HA3 -0.221 3.731 3.960 -0.012 0.000 0.219 281 G C 1.495 176.357 174.900 -0.063 0.000 1.141 281 G CA 1.101 46.145 45.100 -0.092 0.000 0.763 281 G HN 0.237 nan 8.290 nan 0.000 0.554 282 V N 1.097 120.995 119.914 -0.026 0.000 2.261 282 V HA -0.167 3.946 4.120 -0.012 0.000 0.246 282 V C 2.780 178.862 176.094 -0.021 0.000 1.047 282 V CA 1.753 64.042 62.300 -0.018 0.000 1.015 282 V CB -0.446 31.393 31.823 0.027 0.000 0.642 282 V HN 0.388 nan 8.190 nan 0.000 0.446 283 I N 0.684 121.293 120.570 0.065 0.000 2.226 283 I HA -0.254 3.909 4.170 -0.012 0.000 0.245 283 I C 2.614 178.800 176.117 0.116 0.000 1.100 283 I CA 1.847 63.216 61.300 0.115 0.000 1.374 283 I CB -0.493 37.644 38.000 0.229 0.000 1.057 283 I HN 0.511 nan 8.210 nan 0.000 0.413 284 E N 0.460 120.743 120.200 0.137 0.000 2.268 284 E HA -0.244 4.099 4.350 -0.012 0.000 0.195 284 E C 1.756 178.300 176.600 -0.093 0.000 0.995 284 E CA 0.860 57.279 56.400 0.032 0.000 0.836 284 E CB -0.183 29.532 29.700 0.026 0.000 0.763 284 E HN 0.382 nan 8.360 nan 0.000 0.491 285 E N 1.429 121.573 120.200 -0.093 0.000 2.072 285 E HA -0.048 4.295 4.350 -0.012 0.000 0.190 285 E C 1.913 178.430 176.600 -0.137 0.000 0.982 285 E CA 0.725 57.049 56.400 -0.126 0.000 0.803 285 E CB -0.121 29.506 29.700 -0.122 0.000 0.755 285 E HN 0.324 nan 8.360 nan 0.000 0.453 286 I N 0.521 121.006 120.570 -0.143 0.000 2.208 286 I HA -0.317 3.846 4.170 -0.012 0.000 0.245 286 I C 2.617 178.634 176.117 -0.167 0.000 1.097 286 I CA 1.440 62.651 61.300 -0.148 0.000 1.363 286 I CB -0.262 37.559 38.000 -0.298 0.000 1.051 286 I HN 0.231 nan 8.210 nan 0.000 0.413 287 Q N 1.228 120.779 119.800 -0.414 0.000 2.124 287 Q HA -0.229 4.104 4.340 -0.012 0.000 0.202 287 Q C 2.143 177.862 176.000 -0.468 0.000 0.977 287 Q CA 1.518 56.751 55.803 -0.949 0.000 0.850 287 Q CB 0.111 28.185 28.738 -1.106 0.000 0.901 287 Q HN 0.411 nan 8.270 nan 0.000 0.429 288 K N 0.022 120.257 120.400 -0.275 0.000 2.097 288 K HA -0.123 4.190 4.320 -0.012 0.000 0.206 288 K C 1.979 178.500 176.600 -0.132 0.000 1.049 288 K CA 1.351 57.531 56.287 -0.179 0.000 0.933 288 K CB -0.058 32.355 32.500 -0.145 0.000 0.717 288 K HN 0.275 nan 8.250 nan 0.000 0.442 289 I N 1.003 121.507 120.570 -0.109 0.000 2.315 289 I HA -0.269 3.894 4.170 -0.012 0.000 0.248 289 I C 2.475 178.582 176.117 -0.017 0.000 1.117 289 I CA 1.272 62.546 61.300 -0.043 0.000 1.404 289 I CB -0.301 37.699 38.000 -0.001 0.000 1.071 289 I HN 0.186 nan 8.210 nan 0.000 0.419 290 S N 0.586 116.267 115.700 -0.032 0.000 2.447 290 S HA -0.024 4.439 4.470 -0.012 0.000 0.233 290 S C 1.903 176.499 174.600 -0.008 0.000 1.006 290 S CA 0.726 58.947 58.200 0.034 0.000 0.957 290 S CB -0.385 62.894 63.200 0.131 0.000 0.773 290 S HN 0.622 nan 8.310 nan 0.000 0.507 291 G N 1.689 110.445 108.800 -0.073 0.000 2.168 291 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.263 291 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.263 291 G C -0.028 174.831 174.900 -0.068 0.000 0.977 291 G CA 0.234 45.297 45.100 -0.062 0.000 0.659 291 G HN 0.711 nan 8.290 nan 0.000 0.533 292 N N 0.832 119.470 118.700 -0.103 0.000 2.475 292 N HA 0.237 4.970 4.740 -0.012 0.000 0.267 292 N C 1.392 176.838 175.510 -0.108 0.000 1.169 292 N CA 1.085 54.092 53.050 -0.071 0.000 0.947 292 N CB 0.586 39.079 38.487 0.009 0.000 1.061 292 N HN 0.353 nan 8.380 nan 0.000 0.466 293 T N 0.016 114.538 114.554 -0.053 0.000 3.092 293 T HA 0.237 4.580 4.350 -0.012 0.000 0.258 293 T C 1.071 175.757 174.700 -0.023 0.000 1.031 293 T CA -0.636 61.436 62.100 -0.046 0.000 0.925 293 T CB 0.171 69.019 68.868 -0.033 0.000 1.036 293 T HN 0.399 nan 8.240 nan 0.000 0.544 294 G N 2.125 110.921 108.800 -0.007 0.000 2.684 294 G HA2 0.407 4.359 3.960 -0.012 0.000 0.255 294 G HA3 0.407 4.359 3.960 -0.012 0.000 0.255 294 G C 0.410 175.331 174.900 0.034 0.000 1.219 294 G CA -0.118 44.993 45.100 0.018 0.000 0.901 294 G HN 0.511 nan 8.290 nan 0.000 0.548 295 T N -2.476 112.111 114.554 0.055 0.000 2.802 295 T HA -0.013 4.330 4.350 -0.012 0.000 0.305 295 T C 1.255 176.038 174.700 0.138 0.000 1.053 295 T CA 0.316 62.469 62.100 0.087 0.000 1.058 295 T CB 0.498 69.418 68.868 0.087 0.000 0.988 295 T HN 0.525 nan 8.240 nan 0.000 0.539 296 Y N 0.814 121.141 120.300 0.045 0.000 2.114 296 Y HA -0.167 4.382 4.550 -0.001 0.000 0.282 296 Y C 2.604 178.583 175.900 0.133 0.000 1.165 296 Y CA 2.436 60.582 58.100 0.077 0.000 1.148 296 Y CB -0.271 38.209 38.460 0.033 0.000 0.972 296 Y HN 0.828 nan 8.280 nan 0.000 0.504 297 E N 0.694 120.936 120.200 0.070 0.000 2.106 297 E HA -0.197 4.146 4.350 -0.012 0.000 0.192 297 E C 1.936 178.538 176.600 0.005 0.000 0.984 297 E CA 1.612 58.006 56.400 -0.010 0.000 0.806 297 E CB -0.117 29.648 29.700 0.109 0.000 0.750 297 E HN 0.750 nan 8.360 nan 0.000 0.458 298 E N -0.512 119.721 120.200 0.056 0.000 2.077 298 E HA -0.169 4.174 4.350 -0.012 0.000 0.193 298 E C 1.957 178.597 176.600 0.067 0.000 0.989 298 E CA 1.075 57.513 56.400 0.065 0.000 0.800 298 E CB -0.285 29.447 29.700 0.053 0.000 0.746 298 E HN 0.214 nan 8.360 nan 0.000 0.452 299 F N 2.016 121.916 119.950 -0.083 0.000 2.163 299 F HA -0.109 4.410 4.527 -0.013 0.000 0.297 299 F C 2.255 178.005 175.800 -0.084 0.000 1.094 299 F CA 1.477 59.429 58.000 -0.079 0.000 1.290 299 F CB 0.042 38.983 39.000 -0.098 0.000 1.017 299 F HN -0.235 nan 8.300 nan 0.000 0.483 300 K N -0.727 119.543 120.400 -0.217 0.000 2.001 300 K HA -0.262 4.051 4.320 -0.012 0.000 0.208 300 K C 2.403 178.888 176.600 -0.192 0.000 1.048 300 K CA 1.843 57.936 56.287 -0.324 0.000 0.932 300 K CB -0.759 31.449 32.500 -0.485 0.000 0.715 300 K HN 0.501 nan 8.250 nan 0.000 0.437 301 H N -0.750 118.195 119.070 -0.208 0.000 2.387 301 H HA -0.171 4.378 4.556 -0.011 0.000 0.299 301 H C 2.316 177.548 175.328 -0.160 0.000 1.090 301 H CA 1.427 57.379 56.048 -0.159 0.000 1.332 301 H CB 0.062 29.767 29.762 -0.094 0.000 1.386 301 H HN 0.407 nan 8.280 nan 0.000 0.516 302 H N 0.234 119.160 119.070 -0.240 0.000 2.353 302 H HA -0.127 4.421 4.556 -0.013 0.000 0.300 302 H C 2.169 177.304 175.328 -0.322 0.000 1.090 302 H CA 1.306 57.175 56.048 -0.299 0.000 1.327 302 H CB 0.098 29.723 29.762 -0.228 0.000 1.383 302 H HN 0.333 nan 8.280 nan 0.000 0.508 303 L N 1.494 122.479 121.223 -0.397 0.000 2.093 303 L HA -0.097 4.236 4.340 -0.012 0.000 0.208 303 L C 2.400 179.020 176.870 -0.416 0.000 1.085 303 L CA 1.465 56.045 54.840 -0.434 0.000 0.755 303 L CB -0.433 41.335 42.059 -0.485 0.000 0.904 303 L HN 0.308 nan 8.230 nan 0.000 0.435 304 E N -1.236 118.736 120.200 -0.380 0.000 2.072 304 E HA -0.145 4.198 4.350 -0.012 0.000 0.191 304 E C 2.118 178.420 176.600 -0.496 0.000 0.985 304 E CA 0.954 57.093 56.400 -0.434 0.000 0.801 304 E CB -0.468 29.092 29.700 -0.232 0.000 0.750 304 E HN 0.583 nan 8.360 nan 0.000 0.452 305 G N 1.326 109.863 108.800 -0.439 0.000 2.422 305 G HA2 -0.231 3.721 3.960 -0.012 0.000 0.218 305 G HA3 -0.231 3.721 3.960 -0.012 0.000 0.218 305 G C 1.630 176.259 174.900 -0.451 0.000 1.146 305 G CA 0.706 45.530 45.100 -0.461 0.000 0.769 305 G HN 0.331 nan 8.290 nan 0.000 0.547 306 A N -0.744 121.802 122.820 -0.458 0.000 2.216 306 A HA 0.116 4.428 4.320 -0.012 0.000 0.214 306 A C 1.154 178.675 177.584 -0.106 0.000 1.160 306 A CA 0.986 52.839 52.037 -0.306 0.000 0.725 306 A CB -0.465 18.292 19.000 -0.404 0.000 0.784 306 A HN 0.533 nan 8.150 nan 0.000 0.472 307 H N -1.510 117.402 119.070 -0.262 0.000 2.903 307 H HA -0.143 4.407 4.556 -0.011 0.000 0.285 307 H C 0.590 175.820 175.328 -0.164 0.000 1.231 307 H CA 1.334 57.244 56.048 -0.230 0.000 1.135 307 H CB -1.659 28.142 29.762 0.066 0.000 1.328 307 H HN 0.794 nan 8.280 nan 0.000 0.388 308 Q N -0.436 119.234 119.800 -0.218 0.000 2.246 308 Q HA 0.227 4.560 4.340 -0.012 0.000 0.222 308 Q C 0.074 176.029 176.000 -0.075 0.000 0.851 308 Q CA 0.007 55.778 55.803 -0.053 0.000 0.945 308 Q CB 1.117 29.834 28.738 -0.035 0.000 1.122 308 Q HN 0.181 nan 8.270 nan 0.000 0.508 309 L N 0.084 121.043 121.223 -0.440 0.000 2.476 309 L HA 0.486 4.819 4.340 -0.012 0.000 0.269 309 L C -1.926 174.524 176.870 -0.701 0.000 0.965 309 L CA -0.439 54.218 54.840 -0.306 0.000 0.845 309 L CB 1.324 43.282 42.059 -0.169 0.000 1.259 309 L HN -0.129 nan 8.230 nan 0.000 0.403 310 F N 5.227 125.103 119.950 -0.123 0.000 2.536 310 F HA 0.701 5.221 4.527 -0.011 0.000 0.322 310 F C -0.274 175.717 175.800 0.318 0.000 1.144 310 F CA -0.994 56.992 58.000 -0.022 0.000 0.924 310 F CB 2.181 40.924 39.000 -0.429 0.000 1.181 310 F HN 0.336 nan 8.300 nan 0.000 0.438 311 V N 2.100 122.313 119.914 0.500 0.000 2.656 311 V HA 0.818 4.931 4.120 -0.012 0.000 0.307 311 V C -1.361 174.935 176.094 0.337 0.000 1.051 311 V CA -0.346 62.223 62.300 0.449 0.000 0.893 311 V CB 2.009 33.979 31.823 0.245 0.000 0.999 311 V HN 0.785 nan 8.190 nan 0.000 0.426 312 E N 3.737 124.034 120.200 0.161 0.000 2.923 312 E HA 0.457 4.800 4.350 -0.012 0.000 0.266 312 E C -0.530 176.074 176.600 0.007 0.000 1.157 312 E CA -0.062 56.306 56.400 -0.053 0.000 0.795 312 E CB 1.108 30.488 29.700 -0.534 0.000 1.454 312 E HN 1.095 nan 8.360 nan 0.000 0.386 313 T N 0.377 114.951 114.554 0.034 0.000 2.888 313 T HA 0.801 5.144 4.350 -0.012 0.000 0.284 313 T C -0.346 174.348 174.700 -0.009 0.000 1.017 313 T CA -0.611 61.438 62.100 -0.085 0.000 1.022 313 T CB 1.060 69.888 68.868 -0.066 0.000 1.013 313 T HN 0.304 nan 8.240 nan 0.000 0.465 314 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 314 Y HA 0.000 4.543 4.550 -0.011 0.000 0.201 314 Y CA 0.000 58.079 58.100 -0.034 0.000 1.940 314 Y CB 0.000 38.417 38.460 -0.071 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758