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 3a17_1_G DATA FIRST_RESID 1 DATA SEQUENCE MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ VVMGYLGVQF DATA SEQUENCE RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY ENLIVVGYWK DATA SEQUENCE DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE QFETLYAFQE DATA SEQUENCE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS GELRVIAGDP DATA SEQUENCE AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP TLQSGMDFLR DATA SEQUENCE DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE RWSESHPTHL DATA SEQUENCE RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG TGMLRDAVTI DATA SEQUENCE AEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 E N 1.304 121.508 120.200 0.005 0.000 2.413 2 E HA 0.184 4.530 4.350 -0.007 0.000 0.263 2 E C -0.293 176.313 176.600 0.010 0.000 1.015 2 E CA 0.202 56.609 56.400 0.012 0.000 0.916 2 E CB 1.258 30.973 29.700 0.024 0.000 0.947 2 E HN 0.437 nan 8.360 nan 0.000 0.440 3 S N 1.151 116.855 115.700 0.007 0.000 2.616 3 S HA 0.348 4.814 4.470 -0.007 0.000 0.277 3 S C 0.859 175.457 174.600 -0.004 0.000 1.234 3 S CA -0.015 58.186 58.200 0.002 0.000 1.028 3 S CB 1.453 64.647 63.200 -0.009 0.000 0.988 3 S HN 0.571 nan 8.310 nan 0.000 0.522 4 A N 4.078 126.893 122.820 -0.009 0.000 1.969 4 A HA 0.188 4.504 4.320 -0.007 0.000 0.218 4 A C 0.802 178.351 177.584 -0.058 0.000 1.169 4 A CA 0.755 52.777 52.037 -0.025 0.000 0.635 4 A CB -0.680 18.302 19.000 -0.031 0.000 0.810 4 A HN 0.807 nan 8.150 nan 0.000 0.445 5 I N 1.173 121.702 120.570 -0.068 0.000 2.452 5 I HA 0.260 4.426 4.170 -0.007 0.000 0.287 5 I C 1.160 177.207 176.117 -0.116 0.000 1.079 5 I CA -0.379 60.856 61.300 -0.109 0.000 1.387 5 I CB 0.745 38.687 38.000 -0.097 0.000 1.404 5 I HN 0.219 nan 8.210 nan 0.000 0.522 6 G N 4.496 113.195 108.800 -0.168 0.000 2.414 6 G HA2 -0.013 3.943 3.960 -0.007 0.000 0.236 6 G HA3 -0.013 3.943 3.960 -0.007 0.000 0.236 6 G C 0.719 175.497 174.900 -0.203 0.000 1.293 6 G CA -0.298 44.702 45.100 -0.167 0.000 0.869 6 G HN 0.828 nan 8.290 nan 0.000 0.556 7 E N 0.667 120.832 120.200 -0.059 0.000 2.086 7 E HA -0.337 4.009 4.350 -0.007 0.000 0.205 7 E C 2.016 178.599 176.600 -0.028 0.000 1.027 7 E CA 2.262 58.653 56.400 -0.015 0.000 0.830 7 E CB -0.159 29.571 29.700 0.050 0.000 0.751 7 E HN 0.947 nan 8.360 nan 0.000 0.456 8 H N -0.859 118.204 119.070 -0.012 0.000 2.543 8 H HA 0.002 4.554 4.556 -0.007 0.000 0.286 8 H C 1.666 176.985 175.328 -0.015 0.000 1.037 8 H CA 0.802 56.843 56.048 -0.011 0.000 1.250 8 H CB -0.156 29.602 29.762 -0.007 0.000 1.373 8 H HN 0.132 nan 8.280 nan 0.000 0.580 9 L N 0.011 120.980 121.223 -0.423 0.000 2.616 9 L HA 0.157 4.493 4.340 -0.007 0.000 0.229 9 L C 0.424 177.202 176.870 -0.153 0.000 1.110 9 L CA -0.126 54.542 54.840 -0.287 0.000 0.884 9 L CB 0.130 41.952 42.059 -0.396 0.000 1.115 9 L HN 0.251 nan 8.230 nan 0.000 0.481 10 Q N 0.474 120.200 119.800 -0.123 0.000 2.352 10 Q HA 0.285 4.621 4.340 -0.007 0.000 0.260 10 Q C -0.363 175.608 176.000 -0.048 0.000 0.976 10 Q CA 0.095 55.854 55.803 -0.073 0.000 0.881 10 Q CB 1.451 30.156 28.738 -0.056 0.000 1.235 10 Q HN 0.430 nan 8.270 nan 0.000 0.419 11 C N 0.022 119.296 119.300 -0.042 0.000 3.320 11 C HA 0.630 5.086 4.460 -0.007 0.000 0.335 11 C C -2.854 172.116 174.990 -0.033 0.000 1.430 11 C CA -2.104 56.895 59.018 -0.032 0.000 1.271 11 C CB 0.265 27.987 27.740 -0.031 0.000 1.609 11 C HN 0.600 nan 8.230 nan 0.000 0.457 12 P HA 0.274 nan 4.420 nan 0.000 0.265 12 P C -0.368 176.907 177.300 -0.041 0.000 1.222 12 P CA 0.532 63.614 63.100 -0.029 0.000 0.767 12 P CB 0.172 31.859 31.700 -0.022 0.000 0.801 13 R N 1.710 122.182 120.500 -0.047 0.000 2.537 13 R HA 0.145 4.481 4.340 -0.007 0.000 0.280 13 R C 1.337 177.596 176.300 -0.069 0.000 1.058 13 R CA 0.435 56.495 56.100 -0.065 0.000 1.057 13 R CB 0.186 30.447 30.300 -0.064 0.000 0.973 13 R HN 0.511 nan 8.270 nan 0.000 0.438 14 T N -0.462 114.036 114.554 -0.094 0.000 3.001 14 T HA 0.236 4.582 4.350 -0.007 0.000 0.251 14 T C 0.529 175.147 174.700 -0.137 0.000 1.040 14 T CA -0.108 61.936 62.100 -0.093 0.000 0.985 14 T CB 0.299 69.116 68.868 -0.084 0.000 1.011 14 T HN 0.262 nan 8.240 nan 0.000 0.509 15 L N 2.579 123.686 121.223 -0.193 0.000 2.365 15 L HA 0.615 4.951 4.340 -0.007 0.000 0.273 15 L C 0.046 176.816 176.870 -0.168 0.000 1.000 15 L CA -1.088 53.595 54.840 -0.261 0.000 0.819 15 L CB 2.312 44.049 42.059 -0.537 0.000 1.284 15 L HN 0.165 nan 8.230 nan 0.000 0.418 16 T N -0.917 113.571 114.554 -0.111 0.000 2.944 16 T HA 0.573 4.919 4.350 -0.007 0.000 0.284 16 T C 0.253 174.927 174.700 -0.043 0.000 1.010 16 T CA -0.956 61.107 62.100 -0.061 0.000 1.025 16 T CB 1.489 70.338 68.868 -0.032 0.000 1.079 16 T HN 0.458 nan 8.240 nan 0.000 0.516 17 R N 0.008 120.492 120.500 -0.027 0.000 2.738 17 R HA 0.334 4.670 4.340 -0.007 0.000 0.275 17 R C 1.656 177.948 176.300 -0.013 0.000 1.121 17 R CA -0.588 55.508 56.100 -0.008 0.000 1.207 17 R CB 0.355 30.648 30.300 -0.013 0.000 1.141 17 R HN 0.848 nan 8.270 nan 0.000 0.571 18 R N -0.786 119.705 120.500 -0.015 0.000 2.362 18 R HA 0.128 4.464 4.340 -0.007 0.000 0.227 18 R C -0.086 176.106 176.300 -0.180 0.000 0.905 18 R CA -0.063 56.009 56.100 -0.047 0.000 1.067 18 R CB 0.204 30.520 30.300 0.025 0.000 1.078 18 R HN 0.325 nan 8.270 nan 0.000 0.516 19 V N -1.899 117.852 119.914 -0.272 0.000 2.823 19 V HA 0.660 4.776 4.120 -0.007 0.000 0.312 19 V C -2.698 173.300 176.094 -0.161 0.000 1.072 19 V CA -2.975 59.125 62.300 -0.334 0.000 0.937 19 V CB 1.918 33.277 31.823 -0.773 0.000 1.013 19 V HN -0.051 nan 8.190 nan 0.000 0.430 20 P HA 0.285 nan 4.420 nan 0.000 0.274 20 P C -0.111 177.188 177.300 -0.002 0.000 1.246 20 P CA -0.078 63.002 63.100 -0.033 0.000 0.795 20 P CB 0.777 32.466 31.700 -0.018 0.000 1.006 21 D N -0.042 120.360 120.400 0.003 0.000 2.350 21 D HA -0.084 4.552 4.640 -0.007 0.000 0.216 21 D C 1.490 177.806 176.300 0.027 0.000 0.968 21 D CA 1.365 55.375 54.000 0.018 0.000 0.894 21 D CB -0.324 40.478 40.800 0.004 0.000 0.909 21 D HN 0.515 nan 8.370 nan 0.000 0.520 22 T N -2.095 112.471 114.554 0.020 0.000 3.085 22 T HA -0.121 4.224 4.350 -0.007 0.000 0.263 22 T C 1.002 175.703 174.700 0.001 0.000 1.127 22 T CA -0.382 61.719 62.100 0.002 0.000 1.103 22 T CB -0.579 68.282 68.868 -0.011 0.000 0.921 22 T HN 0.089 nan 8.240 nan 0.000 0.510 23 Y N 3.238 123.484 120.300 -0.091 0.000 2.904 23 Y HA 0.218 4.764 4.550 -0.007 0.000 0.336 23 Y C -0.304 175.533 175.900 -0.106 0.000 1.263 23 Y CA 0.304 58.334 58.100 -0.117 0.000 1.547 23 Y CB 0.154 38.514 38.460 -0.168 0.000 1.272 23 Y HN 0.013 nan 8.280 nan 0.000 0.596 24 T N 9.211 123.199 114.554 -0.945 0.000 2.809 24 T HA 0.310 4.656 4.350 -0.007 0.000 0.284 24 T C -2.680 171.329 174.700 -1.152 0.000 0.992 24 T CA -1.373 60.260 62.100 -0.778 0.000 0.957 24 T CB 1.322 69.950 68.868 -0.401 0.000 0.942 24 T HN 0.467 nan 8.240 nan 0.000 0.439 25 P HA 0.170 nan 4.420 nan 0.000 0.269 25 P C -1.888 175.085 177.300 -0.545 0.000 1.209 25 P CA -1.158 61.524 63.100 -0.695 0.000 0.776 25 P CB 0.476 31.735 31.700 -0.735 0.000 0.876 26 P HA 0.032 nan 4.420 nan 0.000 0.229 26 P C -0.097 177.052 177.300 -0.252 0.000 1.160 26 P CA 1.041 63.916 63.100 -0.376 0.000 0.777 26 P CB -0.008 31.494 31.700 -0.331 0.000 0.814 27 F N -3.016 116.847 119.950 -0.145 0.000 2.686 27 F HA 0.736 5.259 4.527 -0.007 0.000 0.311 27 F C -3.306 172.457 175.800 -0.062 0.000 1.128 27 F CA -3.539 54.393 58.000 -0.113 0.000 0.946 27 F CB -0.310 38.595 39.000 -0.159 0.000 1.336 27 F HN -0.432 nan 8.300 nan 0.000 0.457 28 P HA 0.418 nan 4.420 nan 0.000 0.280 28 P C -0.866 176.101 177.300 -0.556 0.000 1.244 28 P CA -0.124 62.786 63.100 -0.316 0.000 0.784 28 P CB 0.880 32.334 31.700 -0.410 0.000 0.913 29 M N 1.726 120.800 119.600 -0.877 0.000 2.593 29 M HA 0.471 4.947 4.480 -0.007 0.000 0.290 29 M C -1.119 174.674 176.300 -0.845 0.000 1.244 29 M CA -0.356 54.433 55.300 -0.852 0.000 0.857 29 M CB 2.311 34.344 32.600 -0.944 0.000 1.738 29 M HN 0.402 nan 8.290 nan 0.000 0.461 30 W N 1.365 122.617 121.300 -0.080 0.000 2.864 30 W HA 0.731 5.388 4.660 -0.005 0.000 0.343 30 W C -0.571 175.972 176.519 0.040 0.000 1.109 30 W CA -0.853 56.484 57.345 -0.014 0.000 1.192 30 W CB 1.713 31.164 29.460 -0.015 0.000 1.426 30 W HN 0.535 nan 8.180 nan 0.000 0.529 31 V N -0.490 119.588 119.914 0.274 0.000 2.960 31 V HA 0.944 5.060 4.120 -0.007 0.000 0.315 31 V C 0.069 176.329 176.094 0.278 0.000 1.087 31 V CA -0.844 61.595 62.300 0.232 0.000 0.982 31 V CB 1.143 33.009 31.823 0.072 0.000 1.039 31 V HN 0.611 nan 8.190 nan 0.000 0.437 32 G N 2.144 111.152 108.800 0.346 0.000 2.406 32 G HA2 0.519 4.475 3.960 -0.007 0.000 0.251 32 G HA3 0.519 4.475 3.960 -0.007 0.000 0.251 32 G C -0.222 174.749 174.900 0.120 0.000 1.271 32 G CA -0.613 44.616 45.100 0.215 0.000 0.859 32 G HN 0.741 nan 8.290 nan 0.000 0.540 33 R N 0.297 120.840 120.500 0.072 0.000 2.664 33 R HA 0.760 5.096 4.340 -0.007 0.000 0.286 33 R C -0.495 175.847 176.300 0.070 0.000 0.967 33 R CA -0.591 55.547 56.100 0.064 0.000 0.933 33 R CB 2.100 32.430 30.300 0.050 0.000 1.146 33 R HN 0.717 nan 8.270 nan 0.000 0.468 34 A N 1.645 124.525 122.820 0.101 0.000 2.566 34 A HA 0.382 4.698 4.320 -0.007 0.000 0.297 34 A C -1.118 176.557 177.584 0.151 0.000 1.059 34 A CA -0.964 51.135 52.037 0.104 0.000 0.691 34 A CB 1.307 20.379 19.000 0.121 0.000 1.282 34 A HN 0.724 nan 8.150 nan 0.000 0.401 35 D N 0.535 120.944 120.400 0.015 0.000 2.447 35 D HA 0.274 4.910 4.640 -0.007 0.000 0.265 35 D C 0.712 176.743 176.300 -0.447 0.000 1.250 35 D CA 0.250 54.126 54.000 -0.207 0.000 1.046 35 D CB 0.308 41.015 40.800 -0.156 0.000 1.095 35 D HN 0.468 nan 8.370 nan 0.000 0.555 36 D N -1.115 118.834 120.400 -0.752 0.000 2.384 36 D HA -0.132 4.504 4.640 -0.007 0.000 0.222 36 D C 1.666 177.871 176.300 -0.159 0.000 0.976 36 D CA 1.014 54.704 54.000 -0.516 0.000 0.915 36 D CB -0.606 39.969 40.800 -0.373 0.000 0.896 36 D HN 0.417 nan 8.370 nan 0.000 0.523 37 A N 0.318 123.068 122.820 -0.116 0.000 1.972 37 A HA -0.018 4.298 4.320 -0.007 0.000 0.219 37 A C 1.472 179.063 177.584 0.013 0.000 1.169 37 A CA 0.312 52.328 52.037 -0.035 0.000 0.635 37 A CB -0.618 18.366 19.000 -0.027 0.000 0.810 37 A HN 0.336 nan 8.150 nan 0.000 0.446 38 L N 0.652 121.892 121.223 0.030 0.000 2.385 38 L HA 0.160 4.496 4.340 -0.007 0.000 0.285 38 L C 0.986 177.934 176.870 0.129 0.000 1.125 38 L CA 0.072 54.971 54.840 0.099 0.000 0.890 38 L CB 0.499 42.639 42.059 0.134 0.000 1.251 38 L HN 0.402 nan 8.230 nan 0.000 0.445 39 Q N 2.357 122.230 119.800 0.122 0.000 2.304 39 Q HA 0.141 4.477 4.340 -0.007 0.000 0.204 39 Q C 0.062 176.159 176.000 0.162 0.000 0.936 39 Q CA 0.484 56.362 55.803 0.125 0.000 0.878 39 Q CB 0.637 29.429 28.738 0.090 0.000 0.983 39 Q HN 0.670 nan 8.270 nan 0.000 0.516 40 Q N 0.674 120.581 119.800 0.178 0.000 2.281 40 Q HA 0.354 4.690 4.340 -0.007 0.000 0.263 40 Q C -1.401 174.728 176.000 0.215 0.000 0.989 40 Q CA -0.534 55.397 55.803 0.213 0.000 0.852 40 Q CB 2.194 31.028 28.738 0.160 0.000 1.337 40 Q HN 0.094 nan 8.270 nan 0.000 0.418 41 V N 0.393 120.463 119.914 0.259 0.000 2.973 41 V HA 0.812 4.928 4.120 -0.007 0.000 0.314 41 V C -0.484 175.723 176.094 0.189 0.000 1.066 41 V CA -0.534 61.892 62.300 0.210 0.000 1.021 41 V CB 1.738 33.651 31.823 0.151 0.000 1.076 41 V HN 0.496 nan 8.190 nan 0.000 0.462 42 V N 3.393 123.435 119.914 0.214 0.000 2.444 42 V HA 0.494 4.610 4.120 -0.007 0.000 0.294 42 V C -0.147 176.085 176.094 0.230 0.000 1.022 42 V CA -0.335 62.064 62.300 0.166 0.000 0.850 42 V CB 1.354 33.194 31.823 0.028 0.000 0.992 42 V HN 0.931 nan 8.190 nan 0.000 0.426 43 M N 4.371 124.042 119.600 0.119 0.000 2.066 43 M HA 0.572 5.048 4.480 -0.007 0.000 0.340 43 M C 0.466 176.784 176.300 0.030 0.000 1.053 43 M CA -0.041 55.243 55.300 -0.026 0.000 0.983 43 M CB 1.485 34.153 32.600 0.114 0.000 1.520 43 M HN 0.709 nan 8.290 nan 0.000 0.428 44 G N 3.134 111.922 108.800 -0.019 0.000 2.468 44 G HA2 0.559 4.515 3.960 -0.007 0.000 0.315 44 G HA3 0.559 4.515 3.960 -0.007 0.000 0.315 44 G C -1.549 173.362 174.900 0.018 0.000 1.203 44 G CA -0.261 44.908 45.100 0.116 0.000 0.962 44 G HN 0.550 nan 8.290 nan 0.000 0.476 45 Y N 2.194 122.576 120.300 0.137 0.000 2.353 45 Y HA 0.479 5.025 4.550 -0.006 0.000 0.340 45 Y C -0.116 175.903 175.900 0.197 0.000 0.972 45 Y CA -0.802 57.423 58.100 0.208 0.000 1.157 45 Y CB 1.818 40.473 38.460 0.326 0.000 1.157 45 Y HN 0.245 nan 8.280 nan 0.000 0.495 46 L N 3.624 124.983 121.223 0.228 0.000 2.319 46 L HA 0.712 5.048 4.340 -0.007 0.000 0.281 46 L C 0.417 177.222 176.870 -0.109 0.000 1.005 46 L CA -0.357 54.535 54.840 0.087 0.000 0.828 46 L CB 1.670 43.816 42.059 0.146 0.000 1.227 46 L HN 0.729 nan 8.230 nan 0.000 0.415 47 G N 2.367 110.776 108.800 -0.652 0.000 2.448 47 G HA2 0.688 4.644 3.960 -0.007 0.000 0.324 47 G HA3 0.688 4.644 3.960 -0.007 0.000 0.324 47 G C -1.428 173.173 174.900 -0.498 0.000 1.203 47 G CA -0.515 43.943 45.100 -1.070 0.000 0.954 47 G HN 0.270 nan 8.290 nan 0.000 0.480 48 V N 1.139 120.951 119.914 -0.171 0.000 2.487 48 V HA 0.502 4.618 4.120 -0.007 0.000 0.298 48 V C -0.146 176.003 176.094 0.092 0.000 1.028 48 V CA -0.713 61.516 62.300 -0.119 0.000 0.860 48 V CB 1.408 33.216 31.823 -0.025 0.000 0.991 48 V HN 0.831 nan 8.190 nan 0.000 0.427 49 Q N 4.347 124.196 119.800 0.082 0.000 2.337 49 Q HA 0.780 5.116 4.340 -0.007 0.000 0.266 49 Q C -1.700 174.494 176.000 0.323 0.000 1.023 49 Q CA -0.604 55.335 55.803 0.226 0.000 0.829 49 Q CB 2.165 31.050 28.738 0.246 0.000 1.306 49 Q HN 0.749 nan 8.270 nan 0.000 0.449 50 F N 0.440 120.472 119.950 0.137 0.000 2.654 50 F HA 0.524 5.047 4.527 -0.007 0.000 0.308 50 F C -0.277 175.524 175.800 0.002 0.000 1.108 50 F CA -1.075 56.974 58.000 0.082 0.000 0.957 50 F CB 1.350 40.358 39.000 0.013 0.000 1.309 50 F HN 0.572 nan 8.300 nan 0.000 0.446 51 R N -0.050 120.401 120.500 -0.081 0.000 2.142 51 R HA 0.219 4.555 4.340 -0.007 0.000 0.204 51 R C -0.590 175.612 176.300 -0.163 0.000 1.059 51 R CA 0.467 56.297 56.100 -0.450 0.000 1.055 51 R CB 0.138 29.987 30.300 -0.751 0.000 0.976 51 R HN 0.775 nan 8.270 nan 0.000 0.483 52 D N 0.523 120.947 120.400 0.040 0.000 2.268 52 D HA 0.050 4.686 4.640 -0.007 0.000 0.249 52 D C 0.450 176.857 176.300 0.180 0.000 1.008 52 D CA -0.373 53.667 54.000 0.067 0.000 0.939 52 D CB 1.488 42.307 40.800 0.032 0.000 1.170 52 D HN 0.001 nan 8.370 nan 0.000 0.468 53 E N 0.695 120.961 120.200 0.111 0.000 2.118 53 E HA -0.182 4.163 4.350 -0.007 0.000 0.195 53 E C 1.002 177.637 176.600 0.059 0.000 0.992 53 E CA 1.189 57.655 56.400 0.109 0.000 0.804 53 E CB -0.059 29.678 29.700 0.061 0.000 0.741 53 E HN 0.585 nan 8.360 nan 0.000 0.458 54 D N -0.953 119.467 120.400 0.033 0.000 2.363 54 D HA -0.095 4.541 4.640 -0.007 0.000 0.226 54 D C 1.472 177.752 176.300 -0.034 0.000 1.020 54 D CA 0.408 54.406 54.000 -0.003 0.000 0.892 54 D CB -0.150 40.649 40.800 -0.001 0.000 0.900 54 D HN 0.102 nan 8.370 nan 0.000 0.531 55 Q N -0.480 119.302 119.800 -0.030 0.000 2.408 55 Q HA 0.117 4.453 4.340 -0.007 0.000 0.205 55 Q C 1.871 177.614 176.000 -0.428 0.000 0.919 55 Q CA -0.196 55.531 55.803 -0.126 0.000 0.932 55 Q CB 0.211 28.959 28.738 0.016 0.000 1.058 55 Q HN 0.273 nan 8.270 nan 0.000 0.517 56 R N 1.092 121.333 120.500 -0.431 0.000 2.080 56 R HA -0.140 4.196 4.340 -0.007 0.000 0.236 56 R C -0.838 175.237 176.300 -0.374 0.000 1.137 56 R CA 1.614 57.359 56.100 -0.591 0.000 0.943 56 R CB -0.760 29.410 30.300 -0.216 0.000 0.846 56 R HN 0.127 nan 8.270 nan 0.000 0.431 57 P HA -0.157 nan 4.420 nan 0.000 0.215 57 P C 0.823 178.047 177.300 -0.126 0.000 1.157 57 P CA 2.148 65.168 63.100 -0.134 0.000 0.874 57 P CB -0.114 31.534 31.700 -0.086 0.000 0.790 58 A N -0.395 122.343 122.820 -0.136 0.000 1.933 58 A HA -0.080 4.236 4.320 -0.007 0.000 0.218 58 A C 2.304 179.831 177.584 -0.095 0.000 1.175 58 A CA 2.014 54.000 52.037 -0.086 0.000 0.628 58 A CB -1.535 17.425 19.000 -0.065 0.000 0.814 58 A HN 0.201 nan 8.150 nan 0.000 0.444 59 A N -0.278 122.387 122.820 -0.258 0.000 1.873 59 A HA 0.004 4.320 4.320 -0.007 0.000 0.215 59 A C 2.164 179.682 177.584 -0.109 0.000 1.186 59 A CA 1.390 53.269 52.037 -0.263 0.000 0.616 59 A CB -0.591 17.963 19.000 -0.742 0.000 0.823 59 A HN 0.449 nan 8.150 nan 0.000 0.442 60 L N -1.035 120.102 121.223 -0.143 0.000 2.083 60 L HA -0.227 4.109 4.340 -0.007 0.000 0.209 60 L C 2.882 179.744 176.870 -0.013 0.000 1.083 60 L CA 1.675 56.480 54.840 -0.059 0.000 0.752 60 L CB -0.339 41.672 42.059 -0.079 0.000 0.899 60 L HN 0.442 nan 8.230 nan 0.000 0.433 61 Q N 0.002 119.798 119.800 -0.007 0.000 2.119 61 Q HA -0.135 4.201 4.340 -0.007 0.000 0.201 61 Q C 2.170 178.226 176.000 0.094 0.000 0.972 61 Q CA 1.925 57.746 55.803 0.029 0.000 0.847 61 Q CB -0.248 28.506 28.738 0.025 0.000 0.903 61 Q HN 0.436 nan 8.270 nan 0.000 0.433 62 A N 0.332 123.249 122.820 0.162 0.000 1.902 62 A HA -0.199 4.117 4.320 -0.007 0.000 0.217 62 A C 2.165 179.885 177.584 0.228 0.000 1.181 62 A CA 1.733 53.976 52.037 0.344 0.000 0.623 62 A CB -0.716 18.591 19.000 0.513 0.000 0.818 62 A HN 0.573 nan 8.150 nan 0.000 0.443 63 M N -0.892 118.783 119.600 0.126 0.000 2.108 63 M HA -0.189 4.287 4.480 -0.007 0.000 0.261 63 M C 2.272 178.537 176.300 -0.059 0.000 1.066 63 M CA 1.701 57.023 55.300 0.037 0.000 1.107 63 M CB -0.200 32.428 32.600 0.047 0.000 1.356 63 M HN 0.383 nan 8.290 nan 0.000 0.406 64 R N 0.057 120.536 120.500 -0.035 0.000 2.148 64 R HA -0.132 4.204 4.340 -0.007 0.000 0.227 64 R C 1.536 177.765 176.300 -0.118 0.000 1.103 64 R CA 1.452 57.509 56.100 -0.072 0.000 0.983 64 R CB -0.276 30.004 30.300 -0.034 0.000 0.874 64 R HN 0.484 nan 8.270 nan 0.000 0.451 65 D N 0.611 120.955 120.400 -0.094 0.000 2.117 65 D HA -0.106 4.530 4.640 -0.007 0.000 0.198 65 D C 1.882 177.939 176.300 -0.406 0.000 0.982 65 D CA 1.003 54.898 54.000 -0.175 0.000 0.828 65 D CB -0.146 40.640 40.800 -0.024 0.000 0.967 65 D HN 0.177 nan 8.370 nan 0.000 0.464 66 I N 0.565 120.851 120.570 -0.473 0.000 2.163 66 I HA -0.240 3.926 4.170 -0.007 0.000 0.243 66 I C 2.391 178.004 176.117 -0.841 0.000 1.085 66 I CA 0.713 61.650 61.300 -0.606 0.000 1.347 66 I CB -0.125 37.618 38.000 -0.429 0.000 1.044 66 I HN -0.113 nan 8.210 nan 0.000 0.408 67 V N 0.824 120.306 119.914 -0.720 0.000 2.427 67 V HA -0.261 3.855 4.120 -0.007 0.000 0.248 67 V C 2.641 178.433 176.094 -0.503 0.000 1.051 67 V CA 1.838 63.642 62.300 -0.826 0.000 1.048 67 V CB -0.930 30.635 31.823 -0.430 0.000 0.666 67 V HN 0.496 nan 8.190 nan 0.000 0.456 68 A N 0.653 123.289 122.820 -0.307 0.000 1.930 68 A HA -0.068 4.248 4.320 -0.007 0.000 0.217 68 A C 2.394 179.927 177.584 -0.086 0.000 1.175 68 A CA 1.693 53.641 52.037 -0.149 0.000 0.627 68 A CB -1.141 17.793 19.000 -0.110 0.000 0.815 68 A HN 0.532 nan 8.150 nan 0.000 0.443 69 G N -1.496 107.221 108.800 -0.138 0.000 2.501 69 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.220 69 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.220 69 G C 1.102 176.304 174.900 0.503 0.000 1.114 69 G CA 0.859 46.015 45.100 0.093 0.000 0.757 69 G HN 0.398 nan 8.290 nan 0.000 0.559 70 F N 1.143 121.156 119.950 0.105 0.000 2.407 70 F HA 0.110 4.633 4.527 -0.007 0.000 0.299 70 F C 1.812 177.603 175.800 -0.014 0.000 1.097 70 F CA -0.023 57.934 58.000 -0.072 0.000 1.422 70 F CB -0.239 38.565 39.000 -0.327 0.000 1.067 70 F HN 0.099 nan 8.300 nan 0.000 0.539 71 D N 0.205 120.728 120.400 0.205 0.000 2.347 71 D HA 0.016 4.652 4.640 -0.007 0.000 0.215 71 D C 0.998 177.384 176.300 0.144 0.000 0.976 71 D CA 0.378 54.455 54.000 0.130 0.000 0.884 71 D CB -0.042 40.806 40.800 0.080 0.000 0.915 71 D HN 0.119 nan 8.370 nan 0.000 0.526 72 L N 1.120 122.476 121.223 0.222 0.000 2.473 72 L HA 0.170 4.506 4.340 -0.007 0.000 0.268 72 L C -1.816 175.202 176.870 0.247 0.000 1.215 72 L CA -1.671 53.303 54.840 0.223 0.000 0.823 72 L CB -0.392 41.817 42.059 0.251 0.000 1.099 72 L HN -0.229 nan 8.230 nan 0.000 0.483 73 P HA -0.047 nan 4.420 nan 0.000 0.266 73 P C -0.362 177.108 177.300 0.284 0.000 1.193 73 P CA 0.329 63.537 63.100 0.179 0.000 0.770 73 P CB 0.258 32.036 31.700 0.129 0.000 0.836 74 D N -0.591 119.941 120.400 0.219 0.000 3.076 74 D HA -0.126 4.510 4.640 -0.007 0.000 0.218 74 D C 0.822 177.286 176.300 0.273 0.000 1.156 74 D CA 1.494 55.655 54.000 0.269 0.000 0.921 74 D CB -1.440 39.546 40.800 0.311 0.000 1.113 74 D HN 0.601 nan 8.370 nan 0.000 0.418 75 G N 0.846 109.689 108.800 0.071 0.000 2.699 75 G HA2 0.361 4.317 3.960 -0.007 0.000 0.246 75 G HA3 0.361 4.317 3.960 -0.007 0.000 0.246 75 G C -2.159 172.334 174.900 -0.678 0.000 1.219 75 G CA -0.624 44.253 45.100 -0.372 0.000 0.866 75 G HN 0.009 nan 8.290 nan 0.000 0.572 76 P HA 0.180 nan 4.420 nan 0.000 0.271 76 P C 0.571 177.352 177.300 -0.866 0.000 1.216 76 P CA 0.241 62.214 63.100 -1.879 0.000 0.776 76 P CB 1.402 31.629 31.700 -2.456 0.000 0.881 77 A N 2.392 124.869 122.820 -0.570 0.000 2.019 77 A HA -0.126 4.190 4.320 -0.007 0.000 0.219 77 A C 0.932 178.423 177.584 -0.155 0.000 1.164 77 A CA 1.627 53.508 52.037 -0.261 0.000 0.644 77 A CB -0.956 17.953 19.000 -0.151 0.000 0.805 77 A HN 0.782 nan 8.150 nan 0.000 0.449 78 H N -1.388 117.489 119.070 -0.321 0.000 3.016 78 H HA 0.591 5.143 4.556 -0.006 0.000 0.362 78 H C -0.873 174.354 175.328 -0.168 0.000 1.233 78 H CA -0.540 55.376 56.048 -0.220 0.000 1.124 78 H CB 1.147 30.801 29.762 -0.181 0.000 1.850 78 H HN 0.407 nan 8.280 nan 0.000 0.549 79 H N 1.134 119.631 119.070 -0.955 0.000 3.042 79 H HA 0.498 5.050 4.556 -0.006 0.000 0.346 79 H C -1.864 173.169 175.328 -0.492 0.000 1.294 79 H CA -0.831 54.865 56.048 -0.587 0.000 1.141 79 H CB 2.177 31.748 29.762 -0.318 0.000 1.872 79 H HN 0.731 nan 8.280 nan 0.000 0.541 80 D N 1.346 121.725 120.400 -0.036 0.000 2.602 80 D HA 0.499 5.135 4.640 -0.007 0.000 0.236 80 D C -1.160 175.283 176.300 0.239 0.000 1.209 80 D CA -0.855 53.199 54.000 0.089 0.000 0.831 80 D CB 2.032 42.899 40.800 0.111 0.000 1.478 80 D HN 0.559 nan 8.370 nan 0.000 0.438 81 L N 0.174 121.539 121.223 0.237 0.000 2.346 81 L HA 0.831 5.167 4.340 -0.007 0.000 0.276 81 L C -0.014 177.006 176.870 0.250 0.000 1.006 81 L CA -0.780 54.198 54.840 0.231 0.000 0.817 81 L CB 1.846 44.012 42.059 0.179 0.000 1.272 81 L HN 0.749 nan 8.230 nan 0.000 0.421 82 T N -2.763 111.952 114.554 0.268 0.000 2.887 82 T HA 0.507 4.853 4.350 -0.007 0.000 0.292 82 T C -1.116 173.794 174.700 0.350 0.000 1.087 82 T CA -0.724 61.541 62.100 0.274 0.000 1.009 82 T CB 2.215 71.179 68.868 0.160 0.000 1.203 82 T HN 0.719 nan 8.240 nan 0.000 0.518 83 H N 0.970 120.212 119.070 0.287 0.000 2.717 83 H HA 0.492 5.044 4.556 -0.007 0.000 0.366 83 H C -1.378 174.159 175.328 0.348 0.000 1.132 83 H CA -0.505 55.734 56.048 0.319 0.000 1.180 83 H CB 1.930 31.915 29.762 0.371 0.000 1.678 83 H HN 1.053 nan 8.280 nan 0.000 0.537 84 H N 3.821 122.591 119.070 -0.501 0.000 3.046 84 H HA 0.320 4.872 4.556 -0.007 0.000 0.361 84 H C -1.487 173.586 175.328 -0.426 0.000 1.235 84 H CA -0.891 54.938 56.048 -0.366 0.000 1.146 84 H CB 1.228 30.937 29.762 -0.089 0.000 1.859 84 H HN 0.474 nan 8.280 nan 0.000 0.548 85 I N 3.133 123.575 120.570 -0.213 0.000 2.321 85 I HA 0.104 4.270 4.170 -0.007 0.000 0.291 85 I C 0.024 176.159 176.117 0.029 0.000 0.998 85 I CA -0.597 60.615 61.300 -0.146 0.000 1.227 85 I CB 1.144 39.133 38.000 -0.019 0.000 1.368 85 I HN 0.578 nan 8.210 nan 0.000 0.466 86 D N 4.507 124.921 120.400 0.024 0.000 2.447 86 D HA -0.005 4.631 4.640 -0.007 0.000 0.265 86 D C 0.774 177.123 176.300 0.082 0.000 1.250 86 D CA -0.538 53.549 54.000 0.146 0.000 1.046 86 D CB 0.308 41.216 40.800 0.179 0.000 1.095 86 D HN 0.547 nan 8.370 nan 0.000 0.555 87 N N -0.950 117.785 118.700 0.057 0.000 2.521 87 N HA -0.130 4.606 4.740 -0.007 0.000 0.188 87 N C 0.562 176.060 175.510 -0.019 0.000 1.146 87 N CA 0.538 53.598 53.050 0.016 0.000 0.893 87 N CB -0.112 38.374 38.487 -0.001 0.000 0.975 87 N HN 0.299 nan 8.380 nan 0.000 0.451 88 Q N -0.592 119.185 119.800 -0.039 0.000 2.319 88 Q HA 0.251 4.587 4.340 -0.007 0.000 0.202 88 Q C 0.844 176.871 176.000 0.045 0.000 0.896 88 Q CA 0.511 56.266 55.803 -0.080 0.000 0.942 88 Q CB 0.239 28.725 28.738 -0.420 0.000 1.083 88 Q HN 0.580 nan 8.270 nan 0.000 0.510 89 G N 0.392 109.214 108.800 0.037 0.000 2.176 89 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.253 89 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.253 89 G C -0.295 174.560 174.900 -0.075 0.000 0.979 89 G CA -0.148 44.939 45.100 -0.022 0.000 0.641 89 G HN 0.282 nan 8.290 nan 0.000 0.530 90 Y N 1.856 122.079 120.300 -0.128 0.000 2.319 90 Y HA 0.469 5.015 4.550 -0.007 0.000 0.328 90 Y C 1.090 176.814 175.900 -0.292 0.000 1.133 90 Y CA -0.413 57.596 58.100 -0.152 0.000 1.265 90 Y CB 0.662 39.133 38.460 0.018 0.000 1.218 90 Y HN 0.233 nan 8.280 nan 0.000 0.508 91 E N 3.414 123.354 120.200 -0.432 0.000 2.283 91 E HA 0.223 4.569 4.350 -0.007 0.000 0.278 91 E C -0.818 175.458 176.600 -0.539 0.000 1.027 91 E CA -0.541 55.461 56.400 -0.662 0.000 0.843 91 E CB 0.710 29.750 29.700 -1.100 0.000 1.062 91 E HN 0.577 nan 8.360 nan 0.000 0.401 92 N N 3.436 121.864 118.700 -0.454 0.000 2.461 92 N HA 0.263 4.999 4.740 -0.007 0.000 0.284 92 N C -0.967 174.561 175.510 0.030 0.000 1.049 92 N CA -0.399 52.558 53.050 -0.155 0.000 0.889 92 N CB 1.650 40.003 38.487 -0.224 0.000 1.365 92 N HN 0.225 nan 8.380 nan 0.000 0.499 93 L N 3.258 124.616 121.223 0.225 0.000 2.275 93 L HA 0.599 4.935 4.340 -0.007 0.000 0.288 93 L C -0.022 176.981 176.870 0.221 0.000 1.046 93 L CA -0.440 54.560 54.840 0.267 0.000 0.805 93 L CB 0.910 43.137 42.059 0.279 0.000 1.193 93 L HN 0.334 nan 8.230 nan 0.000 0.426 94 I N 3.521 124.253 120.570 0.270 0.000 2.466 94 I HA 0.355 4.521 4.170 -0.007 0.000 0.289 94 I C -0.586 175.679 176.117 0.247 0.000 1.026 94 I CA -0.806 60.661 61.300 0.278 0.000 1.078 94 I CB 2.380 40.656 38.000 0.460 0.000 1.249 94 I HN 0.218 nan 8.210 nan 0.000 0.429 95 V N 6.876 126.899 119.914 0.181 0.000 2.370 95 V HA 0.300 4.416 4.120 -0.007 0.000 0.279 95 V C -0.070 176.095 176.094 0.118 0.000 1.029 95 V CA -0.705 61.691 62.300 0.161 0.000 0.870 95 V CB 1.908 33.787 31.823 0.095 0.000 0.984 95 V HN 0.485 nan 8.190 nan 0.000 0.451 96 V N 5.274 125.202 119.914 0.023 0.000 2.394 96 V HA 0.884 4.999 4.120 -0.007 0.000 0.282 96 V C 0.504 176.372 176.094 -0.376 0.000 1.031 96 V CA 0.173 62.272 62.300 -0.336 0.000 0.881 96 V CB 1.286 32.738 31.823 -0.619 0.000 0.982 96 V HN 0.957 nan 8.190 nan 0.000 0.451 97 G N 5.258 113.730 108.800 -0.546 0.000 2.420 97 G HA2 0.625 4.581 3.960 -0.007 0.000 0.331 97 G HA3 0.625 4.581 3.960 -0.007 0.000 0.331 97 G C -1.832 172.519 174.900 -0.915 0.000 1.168 97 G CA -0.474 44.091 45.100 -0.892 0.000 0.936 97 G HN 0.659 nan 8.290 nan 0.000 0.479 98 Y N 0.495 120.386 120.300 -0.682 0.000 2.341 98 Y HA 0.458 5.004 4.550 -0.006 0.000 0.338 98 Y C -0.077 175.540 175.900 -0.472 0.000 0.965 98 Y CA -0.857 57.032 58.100 -0.351 0.000 1.108 98 Y CB 1.625 39.973 38.460 -0.187 0.000 1.180 98 Y HN 0.421 nan 8.280 nan 0.000 0.458 99 W N 3.144 124.410 121.300 -0.056 0.000 2.578 99 W HA 0.337 4.993 4.660 -0.006 0.000 0.346 99 W C 0.493 177.011 176.519 -0.001 0.000 1.075 99 W CA -0.884 56.416 57.345 -0.074 0.000 1.233 99 W CB 1.980 31.374 29.460 -0.110 0.000 1.358 99 W HN 0.577 nan 8.180 nan 0.000 0.574 100 K N 0.190 120.717 120.400 0.211 0.000 2.361 100 K HA -0.043 4.273 4.320 -0.007 0.000 0.196 100 K C -0.072 176.620 176.600 0.154 0.000 1.039 100 K CA 0.698 57.074 56.287 0.147 0.000 1.001 100 K CB 0.283 32.836 32.500 0.088 0.000 0.795 100 K HN 0.412 nan 8.250 nan 0.000 0.495 101 D N -2.349 118.152 120.400 0.169 0.000 2.626 101 D HA 0.060 4.696 4.640 -0.007 0.000 0.278 101 D C 0.715 177.068 176.300 0.089 0.000 1.211 101 D CA -0.776 53.297 54.000 0.123 0.000 0.903 101 D CB 0.907 41.762 40.800 0.092 0.000 1.408 101 D HN -0.314 nan 8.370 nan 0.000 0.454 102 V N 0.337 120.281 119.914 0.049 0.000 2.379 102 V HA -0.157 3.959 4.120 -0.007 0.000 0.245 102 V C 2.410 178.490 176.094 -0.023 0.000 1.044 102 V CA 2.442 64.739 62.300 -0.006 0.000 1.036 102 V CB -0.817 31.003 31.823 -0.004 0.000 0.664 102 V HN 0.776 nan 8.190 nan 0.000 0.453 103 S N 0.878 116.584 115.700 0.011 0.000 2.402 103 S HA -0.181 4.285 4.470 -0.007 0.000 0.229 103 S C 2.172 176.809 174.600 0.060 0.000 1.021 103 S CA 1.543 59.764 58.200 0.035 0.000 0.974 103 S CB -0.606 62.614 63.200 0.033 0.000 0.800 103 S HN 0.712 nan 8.310 nan 0.000 0.484 104 S N 1.420 117.152 115.700 0.053 0.000 2.368 104 S HA -0.176 4.290 4.470 -0.007 0.000 0.225 104 S C 2.111 176.700 174.600 -0.018 0.000 1.030 104 S CA 1.085 59.340 58.200 0.092 0.000 0.999 104 S CB -0.840 62.473 63.200 0.189 0.000 0.844 104 S HN 0.498 nan 8.310 nan 0.000 0.459 105 Q N 0.913 120.498 119.800 -0.358 0.000 2.119 105 Q HA -0.207 4.129 4.340 -0.007 0.000 0.201 105 Q C 2.038 177.841 176.000 -0.329 0.000 0.972 105 Q CA 2.104 57.363 55.803 -0.907 0.000 0.847 105 Q CB -0.558 27.360 28.738 -1.366 0.000 0.903 105 Q HN 0.880 nan 8.270 nan 0.000 0.433 106 H N 0.336 119.266 119.070 -0.234 0.000 2.321 106 H HA 0.017 4.569 4.556 -0.007 0.000 0.300 106 H C 2.104 177.394 175.328 -0.063 0.000 1.087 106 H CA 2.045 58.012 56.048 -0.136 0.000 1.319 106 H CB 0.173 29.875 29.762 -0.101 0.000 1.379 106 H HN 0.125 nan 8.280 nan 0.000 0.501 107 R N -1.035 119.472 120.500 0.012 0.000 2.091 107 R HA -0.197 4.139 4.340 -0.007 0.000 0.238 107 R C 2.163 178.463 176.300 -0.001 0.000 1.136 107 R CA 1.574 57.674 56.100 -0.000 0.000 0.959 107 R CB -0.610 29.741 30.300 0.084 0.000 0.856 107 R HN 0.471 nan 8.270 nan 0.000 0.437 108 W N 1.112 122.344 121.300 -0.112 0.000 2.379 108 W HA -0.120 4.536 4.660 -0.006 0.000 0.307 108 W C 2.306 178.758 176.519 -0.111 0.000 1.200 108 W CA 1.510 58.824 57.345 -0.052 0.000 1.297 108 W CB -0.324 29.175 29.460 0.065 0.000 1.140 108 W HN -0.110 nan 8.180 nan 0.000 0.507 109 S N -0.418 115.222 115.700 -0.100 0.000 2.370 109 S HA -0.237 4.229 4.470 -0.007 0.000 0.226 109 S C 1.761 176.134 174.600 -0.380 0.000 1.033 109 S CA 2.334 60.341 58.200 -0.322 0.000 1.011 109 S CB -0.910 62.144 63.200 -0.243 0.000 0.852 109 S HN 0.509 nan 8.310 nan 0.000 0.457 110 T N 0.396 114.733 114.554 -0.362 0.000 3.113 110 T HA 0.123 4.469 4.350 -0.007 0.000 0.256 110 T C 0.911 175.477 174.700 -0.223 0.000 1.131 110 T CA 0.376 62.291 62.100 -0.309 0.000 1.074 110 T CB -0.384 68.244 68.868 -0.400 0.000 0.944 110 T HN 0.370 nan 8.240 nan 0.000 0.516 111 S N 1.246 116.800 115.700 -0.243 0.000 2.573 111 S HA 0.111 4.577 4.470 -0.007 0.000 0.277 111 S C 1.305 175.799 174.600 -0.176 0.000 1.346 111 S CA -0.151 57.938 58.200 -0.185 0.000 1.034 111 S CB 0.766 63.852 63.200 -0.190 0.000 0.879 111 S HN 0.271 nan 8.310 nan 0.000 0.528 112 T N 3.475 117.963 114.554 -0.111 0.000 2.684 112 T HA -0.030 4.315 4.350 -0.007 0.000 0.267 112 T C -0.869 173.785 174.700 -0.077 0.000 1.036 112 T CA 1.810 63.863 62.100 -0.077 0.000 1.148 112 T CB -1.658 67.182 68.868 -0.046 0.000 0.863 112 T HN 0.610 nan 8.240 nan 0.000 0.436 113 P HA -0.018 nan 4.420 nan 0.000 0.216 113 P C 1.278 178.509 177.300 -0.115 0.000 1.150 113 P CA 0.830 63.881 63.100 -0.082 0.000 0.837 113 P CB -0.104 31.539 31.700 -0.095 0.000 0.786 114 I N -0.885 119.528 120.570 -0.262 0.000 2.429 114 I HA -0.015 4.151 4.170 -0.007 0.000 0.247 114 I C 2.243 178.283 176.117 -0.129 0.000 1.099 114 I CA 1.109 62.185 61.300 -0.374 0.000 1.422 114 I CB -1.924 35.517 38.000 -0.931 0.000 1.112 114 I HN -0.124 nan 8.210 nan 0.000 0.430 115 A N 1.224 123.963 122.820 -0.135 0.000 1.933 115 A HA -0.184 4.132 4.320 -0.007 0.000 0.218 115 A C 2.551 180.186 177.584 0.086 0.000 1.175 115 A CA 2.270 54.297 52.037 -0.017 0.000 0.628 115 A CB -0.764 18.192 19.000 -0.073 0.000 0.814 115 A HN 0.548 nan 8.150 nan 0.000 0.444 116 S N -1.885 113.845 115.700 0.050 0.000 2.355 116 S HA -0.236 4.230 4.470 -0.007 0.000 0.222 116 S C 1.815 176.463 174.600 0.079 0.000 1.031 116 S CA 1.307 59.534 58.200 0.046 0.000 0.993 116 S CB -0.962 62.248 63.200 0.018 0.000 0.859 116 S HN 0.739 nan 8.310 nan 0.000 0.453 117 W N 1.421 122.682 121.300 -0.066 0.000 2.321 117 W HA -0.122 4.535 4.660 -0.006 0.000 0.306 117 W C 2.340 178.807 176.519 -0.086 0.000 1.217 117 W CA 1.609 58.904 57.345 -0.082 0.000 1.257 117 W CB -0.312 29.102 29.460 -0.077 0.000 1.145 117 W HN 0.460 nan 8.180 nan 0.000 0.509 118 W N 1.033 122.435 121.300 0.170 0.000 2.407 118 W HA -0.118 4.538 4.660 -0.006 0.000 0.305 118 W C 1.590 178.034 176.519 -0.125 0.000 1.196 118 W CA 1.868 59.234 57.345 0.036 0.000 1.311 118 W CB -0.578 28.938 29.460 0.093 0.000 1.135 118 W HN -0.067 nan 8.180 nan 0.000 0.514 119 E N 0.712 120.923 120.200 0.018 0.000 2.418 119 E HA -0.096 4.250 4.350 -0.007 0.000 0.197 119 E C 1.186 177.679 176.600 -0.178 0.000 1.026 119 E CA 0.148 56.502 56.400 -0.076 0.000 0.862 119 E CB -0.033 29.686 29.700 0.031 0.000 0.799 119 E HN -0.103 nan 8.360 nan 0.000 0.518 120 S N 0.620 116.185 115.700 -0.226 0.000 2.554 120 S HA -0.118 4.348 4.470 -0.007 0.000 0.290 120 S C 0.977 175.415 174.600 -0.270 0.000 1.309 120 S CA -0.098 57.953 58.200 -0.248 0.000 1.047 120 S CB 0.742 63.746 63.200 -0.326 0.000 0.828 120 S HN 0.100 nan 8.310 nan 0.000 0.509 121 E N 1.838 121.920 120.200 -0.197 0.000 2.204 121 E HA -0.075 4.271 4.350 -0.007 0.000 0.194 121 E C 1.357 177.843 176.600 -0.191 0.000 0.989 121 E CA 1.286 57.584 56.400 -0.169 0.000 0.824 121 E CB -0.025 29.606 29.700 -0.115 0.000 0.756 121 E HN 0.646 nan 8.360 nan 0.000 0.477 122 D N 0.156 120.417 120.400 -0.231 0.000 2.133 122 D HA -0.192 4.444 4.640 -0.007 0.000 0.195 122 D C 1.795 177.944 176.300 -0.252 0.000 0.997 122 D CA 0.949 54.810 54.000 -0.231 0.000 0.840 122 D CB -0.237 40.394 40.800 -0.283 0.000 0.947 122 D HN -0.010 nan 8.370 nan 0.000 0.452 123 R N -0.025 120.230 120.500 -0.408 0.000 2.170 123 R HA -0.031 4.305 4.340 -0.007 0.000 0.242 123 R C 2.123 178.337 176.300 -0.144 0.000 1.145 123 R CA 0.490 56.340 56.100 -0.417 0.000 0.984 123 R CB -0.469 29.375 30.300 -0.759 0.000 0.869 123 R HN 0.260 nan 8.270 nan 0.000 0.455 124 L N -0.505 120.629 121.223 -0.149 0.000 2.558 124 L HA 0.051 4.387 4.340 -0.007 0.000 0.225 124 L C 1.004 177.850 176.870 -0.040 0.000 1.128 124 L CA 0.750 55.546 54.840 -0.074 0.000 0.868 124 L CB 0.225 42.233 42.059 -0.085 0.000 1.006 124 L HN 0.188 nan 8.230 nan 0.000 0.454 125 S N -4.553 111.117 115.700 -0.050 0.000 2.780 125 S HA 0.111 4.577 4.470 -0.007 0.000 0.248 125 S C 0.816 175.407 174.600 -0.016 0.000 1.036 125 S CA -0.460 57.721 58.200 -0.031 0.000 1.061 125 S CB 0.144 63.316 63.200 -0.045 0.000 1.037 125 S HN 0.091 nan 8.310 nan 0.000 0.584 126 D N 2.357 122.760 120.400 0.005 0.000 2.224 126 D HA 0.221 4.857 4.640 -0.007 0.000 0.205 126 D C 1.819 178.144 176.300 0.042 0.000 0.965 126 D CA 1.812 55.834 54.000 0.036 0.000 0.852 126 D CB -0.364 40.511 40.800 0.125 0.000 0.947 126 D HN 0.645 nan 8.370 nan 0.000 0.494 127 G N -0.652 108.177 108.800 0.049 0.000 2.217 127 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.246 127 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.246 127 G C 0.201 175.139 174.900 0.063 0.000 0.990 127 G CA 0.238 45.369 45.100 0.051 0.000 0.627 127 G HN 0.320 nan 8.290 nan 0.000 0.522 128 L N 1.016 122.262 121.223 0.038 0.000 2.360 128 L HA 0.695 5.031 4.340 -0.007 0.000 0.271 128 L C 1.195 177.994 176.870 -0.118 0.000 1.057 128 L CA -0.535 54.261 54.840 -0.072 0.000 0.803 128 L CB 1.435 43.313 42.059 -0.302 0.000 1.207 128 L HN 0.165 nan 8.230 nan 0.000 0.445 129 G N 1.042 109.780 108.800 -0.103 0.000 2.372 129 G HA2 0.550 4.506 3.960 -0.007 0.000 0.283 129 G HA3 0.550 4.506 3.960 -0.007 0.000 0.283 129 G C -1.116 173.638 174.900 -0.244 0.000 1.177 129 G CA -0.172 44.912 45.100 -0.026 0.000 0.842 129 G HN 0.271 nan 8.290 nan 0.000 0.503 130 F N 0.908 120.959 119.950 0.169 0.000 2.532 130 F HA 0.702 5.225 4.527 -0.007 0.000 0.321 130 F C -0.081 175.954 175.800 0.391 0.000 1.089 130 F CA -0.746 57.364 58.000 0.184 0.000 0.926 130 F CB 2.332 41.336 39.000 0.008 0.000 1.168 130 F HN 0.579 nan 8.300 nan 0.000 0.459 131 F N 0.178 120.461 119.950 0.556 0.000 2.631 131 F HA 0.826 5.349 4.527 -0.007 0.000 0.308 131 F C -1.422 174.585 175.800 0.344 0.000 1.097 131 F CA -1.560 56.670 58.000 0.383 0.000 0.952 131 F CB 1.862 40.968 39.000 0.178 0.000 1.307 131 F HN 0.478 nan 8.300 nan 0.000 0.450 132 R N 1.057 121.741 120.500 0.307 0.000 2.514 132 R HA 0.587 4.923 4.340 -0.007 0.000 0.296 132 R C -1.827 174.540 176.300 0.111 0.000 1.012 132 R CA -0.778 55.390 56.100 0.113 0.000 0.897 132 R CB 2.095 32.254 30.300 -0.236 0.000 1.184 132 R HN 0.845 nan 8.270 nan 0.000 0.440 133 E N 4.411 124.775 120.200 0.274 0.000 2.183 133 E HA 0.329 4.675 4.350 -0.007 0.000 0.250 133 E C -0.866 175.864 176.600 0.217 0.000 0.901 133 E CA -0.400 56.186 56.400 0.311 0.000 0.741 133 E CB 1.539 31.514 29.700 0.459 0.000 1.182 133 E HN 0.480 nan 8.360 nan 0.000 0.425 134 I N 3.659 124.198 120.570 -0.053 0.000 2.382 134 I HA 0.296 4.462 4.170 -0.007 0.000 0.286 134 I C -0.417 175.543 176.117 -0.262 0.000 1.002 134 I CA -1.082 60.160 61.300 -0.097 0.000 1.135 134 I CB 1.406 39.317 38.000 -0.149 0.000 1.288 134 I HN 0.190 nan 8.210 nan 0.000 0.448 135 V N 2.884 122.661 119.914 -0.228 0.000 2.823 135 V HA 0.957 5.073 4.120 -0.007 0.000 0.312 135 V C -0.310 175.638 176.094 -0.243 0.000 1.072 135 V CA -0.636 61.352 62.300 -0.520 0.000 0.937 135 V CB 1.838 32.996 31.823 -1.109 0.000 1.013 135 V HN 0.757 nan 8.190 nan 0.000 0.430 136 A N 4.672 127.405 122.820 -0.144 0.000 2.893 136 A HA 0.803 5.119 4.320 -0.007 0.000 0.333 136 A C -2.752 175.028 177.584 0.327 0.000 1.152 136 A CA -1.437 50.663 52.037 0.106 0.000 0.782 136 A CB 0.617 19.641 19.000 0.040 0.000 1.108 136 A HN 0.736 nan 8.150 nan 0.000 0.469 137 P HA 0.289 nan 4.420 nan 0.000 0.280 137 P C -0.251 177.306 177.300 0.427 0.000 1.244 137 P CA -0.172 63.252 63.100 0.539 0.000 0.784 137 P CB 0.919 32.979 31.700 0.600 0.000 0.913 138 R N 1.738 122.434 120.500 0.327 0.000 2.774 138 R HA 0.270 4.606 4.340 -0.007 0.000 0.269 138 R C 1.774 178.231 176.300 0.262 0.000 1.068 138 R CA -0.183 56.071 56.100 0.256 0.000 1.180 138 R CB -0.139 30.262 30.300 0.167 0.000 1.077 138 R HN 0.466 nan 8.270 nan 0.000 0.513 139 A N 1.538 124.455 122.820 0.162 0.000 1.986 139 A HA -0.246 4.070 4.320 -0.007 0.000 0.220 139 A C 1.818 179.237 177.584 -0.275 0.000 1.171 139 A CA 2.085 54.084 52.037 -0.064 0.000 0.640 139 A CB -0.653 18.359 19.000 0.021 0.000 0.811 139 A HN 0.900 nan 8.150 nan 0.000 0.451 140 E N -0.823 119.331 120.200 -0.078 0.000 2.481 140 E HA -0.061 4.285 4.350 -0.007 0.000 0.195 140 E C 1.170 177.796 176.600 0.043 0.000 1.047 140 E CA 0.598 56.960 56.400 -0.062 0.000 0.867 140 E CB -0.142 29.555 29.700 -0.005 0.000 0.858 140 E HN 0.739 nan 8.360 nan 0.000 0.513 141 Q N 0.370 120.238 119.800 0.114 0.000 2.188 141 Q HA 0.224 4.560 4.340 -0.007 0.000 0.212 141 Q C -0.946 175.305 176.000 0.417 0.000 0.846 141 Q CA -0.288 55.699 55.803 0.307 0.000 0.989 141 Q CB 0.311 29.203 28.738 0.256 0.000 1.114 141 Q HN 0.344 nan 8.270 nan 0.000 0.488 142 F N -0.977 118.967 119.950 -0.010 0.000 2.645 142 F HA 0.667 5.190 4.527 -0.007 0.000 0.310 142 F C -1.363 174.066 175.800 -0.618 0.000 1.102 142 F CA -1.431 56.374 58.000 -0.325 0.000 0.952 142 F CB 1.269 40.243 39.000 -0.043 0.000 1.326 142 F HN -0.159 nan 8.300 nan 0.000 0.456 143 E N 0.120 119.992 120.200 -0.547 0.000 2.367 143 E HA 0.682 5.028 4.350 -0.007 0.000 0.273 143 E C -1.454 175.115 176.600 -0.052 0.000 0.903 143 E CA -0.727 55.432 56.400 -0.402 0.000 0.764 143 E CB 1.995 31.324 29.700 -0.618 0.000 1.252 143 E HN 0.872 nan 8.360 nan 0.000 0.446 144 T N 0.430 114.963 114.554 -0.034 0.000 2.893 144 T HA 0.696 5.042 4.350 -0.007 0.000 0.291 144 T C -1.120 173.395 174.700 -0.310 0.000 1.028 144 T CA -0.926 61.093 62.100 -0.135 0.000 0.995 144 T CB 1.137 69.945 68.868 -0.100 0.000 1.051 144 T HN 0.453 nan 8.240 nan 0.000 0.470 145 L N 2.636 123.517 121.223 -0.569 0.000 2.438 145 L HA 0.690 5.026 4.340 -0.007 0.000 0.270 145 L C -2.021 174.388 176.870 -0.769 0.000 0.972 145 L CA -0.800 53.695 54.840 -0.576 0.000 0.831 145 L CB 1.588 43.318 42.059 -0.550 0.000 1.273 145 L HN 0.825 nan 8.230 nan 0.000 0.405 146 Y N 2.865 123.050 120.300 -0.193 0.000 2.425 146 Y HA 0.626 5.173 4.550 -0.005 0.000 0.344 146 Y C 0.551 176.379 175.900 -0.120 0.000 0.969 146 Y CA -0.799 57.079 58.100 -0.370 0.000 1.052 146 Y CB 2.199 40.220 38.460 -0.733 0.000 1.215 146 Y HN 0.630 nan 8.280 nan 0.000 0.451 147 A N 4.051 126.958 122.820 0.145 0.000 2.579 147 A HA 0.528 4.844 4.320 -0.007 0.000 0.273 147 A C -0.661 177.320 177.584 0.662 0.000 1.363 147 A CA 0.076 52.411 52.037 0.498 0.000 0.953 147 A CB -1.262 18.074 19.000 0.560 0.000 1.034 147 A HN 0.629 nan 8.150 nan 0.000 0.536 148 F N -5.531 114.643 119.950 0.374 0.000 2.858 148 F HA 0.529 5.051 4.527 -0.008 0.000 0.319 148 F C 0.029 175.574 175.800 -0.424 0.000 1.166 148 F CA -0.993 56.919 58.000 -0.148 0.000 0.899 148 F CB 0.674 39.635 39.000 -0.066 0.000 1.332 148 F HN -0.146 nan 8.300 nan 0.000 0.461 149 Q N -0.492 119.061 119.800 -0.411 0.000 2.211 149 Q HA 0.184 4.520 4.340 -0.007 0.000 0.242 149 Q C -0.646 175.188 176.000 -0.278 0.000 0.825 149 Q CA -0.090 55.387 55.803 -0.543 0.000 0.951 149 Q CB 1.102 29.390 28.738 -0.750 0.000 1.130 149 Q HN 0.605 nan 8.270 nan 0.000 0.496 150 E N 0.699 120.836 120.200 -0.105 0.000 2.212 150 E HA 0.190 4.536 4.350 -0.007 0.000 0.268 150 E C -0.858 175.686 176.600 -0.092 0.000 0.902 150 E CA -0.528 55.800 56.400 -0.120 0.000 0.779 150 E CB 1.046 30.667 29.700 -0.131 0.000 1.172 150 E HN -0.040 nan 8.360 nan 0.000 0.409 151 D N 1.629 121.936 120.400 -0.155 0.000 2.812 151 D HA -0.161 4.475 4.640 -0.007 0.000 0.237 151 D C -0.306 175.876 176.300 -0.197 0.000 1.162 151 D CA 0.563 54.455 54.000 -0.181 0.000 0.740 151 D CB -1.185 39.512 40.800 -0.171 0.000 1.000 151 D HN 0.461 nan 8.370 nan 0.000 0.416 152 L N 0.814 121.871 121.223 -0.277 0.000 2.462 152 L HA 0.183 4.519 4.340 -0.007 0.000 0.272 152 L C -1.113 175.533 176.870 -0.374 0.000 1.166 152 L CA -1.047 53.562 54.840 -0.384 0.000 0.880 152 L CB -0.102 41.575 42.059 -0.637 0.000 1.142 152 L HN -0.007 nan 8.230 nan 0.000 0.473 153 P HA 0.277 nan 4.420 nan 0.000 0.279 153 P C 0.469 177.585 177.300 -0.306 0.000 1.282 153 P CA 0.219 63.130 63.100 -0.315 0.000 0.788 153 P CB 0.901 32.373 31.700 -0.380 0.000 1.139 154 G N -0.676 108.016 108.800 -0.179 0.000 2.566 154 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.280 154 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.280 154 G C 0.935 175.301 174.900 -0.889 0.000 1.225 154 G CA 0.229 45.158 45.100 -0.284 0.000 0.966 154 G HN 0.499 nan 8.290 nan 0.000 0.560 155 V N 2.017 121.419 119.914 -0.853 0.000 2.759 155 V HA 0.174 4.290 4.120 -0.007 0.000 0.256 155 V C 2.886 178.755 176.094 -0.375 0.000 1.080 155 V CA 2.914 64.722 62.300 -0.821 0.000 1.101 155 V CB -0.843 30.690 31.823 -0.483 0.000 0.698 155 V HN 1.651 nan 8.190 nan 0.000 0.477 156 G N -0.458 108.233 108.800 -0.181 0.000 2.462 156 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.220 156 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.220 156 G C 1.667 176.396 174.900 -0.286 0.000 1.121 156 G CA 0.880 45.903 45.100 -0.128 0.000 0.758 156 G HN 0.705 nan 8.290 nan 0.000 0.559 157 A N 0.339 122.909 122.820 -0.418 0.000 2.067 157 A HA 0.147 4.463 4.320 -0.007 0.000 0.219 157 A C 2.353 179.735 177.584 -0.337 0.000 1.158 157 A CA 1.866 53.601 52.037 -0.503 0.000 0.661 157 A CB -0.303 18.106 19.000 -0.985 0.000 0.801 157 A HN 0.959 nan 8.150 nan 0.000 0.452 158 V N -3.896 115.863 119.914 -0.259 0.000 3.542 158 V HA 0.378 4.494 4.120 -0.007 0.000 0.296 158 V C 0.624 176.677 176.094 -0.069 0.000 1.364 158 V CA -0.160 62.057 62.300 -0.139 0.000 1.118 158 V CB -0.871 30.899 31.823 -0.088 0.000 0.972 158 V HN 0.384 nan 8.190 nan 0.000 0.430 159 M N 0.520 120.077 119.600 -0.072 0.000 2.369 159 M HA 0.426 4.902 4.480 -0.007 0.000 0.291 159 M C 0.837 177.115 176.300 -0.037 0.000 1.178 159 M CA -0.485 54.811 55.300 -0.007 0.000 0.996 159 M CB 0.815 33.439 32.600 0.041 0.000 1.472 159 M HN 0.009 nan 8.290 nan 0.000 0.496 160 D N 0.120 120.513 120.400 -0.011 0.000 2.103 160 D HA 0.127 4.763 4.640 -0.007 0.000 0.199 160 D C 0.842 177.113 176.300 -0.049 0.000 0.978 160 D CA 1.218 55.202 54.000 -0.026 0.000 0.829 160 D CB 0.102 40.898 40.800 -0.007 0.000 0.981 160 D HN 0.767 nan 8.370 nan 0.000 0.464 161 G N -0.966 107.806 108.800 -0.046 0.000 2.435 161 G HA2 0.403 4.359 3.960 -0.007 0.000 0.296 161 G HA3 0.403 4.359 3.960 -0.007 0.000 0.296 161 G C -1.738 173.123 174.900 -0.065 0.000 1.240 161 G CA -0.662 44.395 45.100 -0.072 0.000 0.872 161 G HN 0.064 nan 8.290 nan 0.000 0.480 162 I N 1.267 121.794 120.570 -0.070 0.000 2.460 162 I HA 0.621 4.787 4.170 -0.007 0.000 0.298 162 I C 0.987 177.126 176.117 0.036 0.000 0.989 162 I CA -0.426 60.846 61.300 -0.048 0.000 1.173 162 I CB 1.888 39.804 38.000 -0.140 0.000 1.338 162 I HN 0.778 nan 8.210 nan 0.000 0.456 163 S N 4.765 120.535 115.700 0.116 0.000 2.655 163 S HA 0.718 5.184 4.470 -0.007 0.000 0.265 163 S C 0.464 175.224 174.600 0.266 0.000 1.240 163 S CA -0.233 58.058 58.200 0.152 0.000 0.986 163 S CB 0.790 64.076 63.200 0.143 0.000 0.985 163 S HN 0.871 nan 8.310 nan 0.000 0.562 164 G N -0.471 108.456 108.800 0.211 0.000 2.553 164 G HA2 0.340 4.296 3.960 -0.007 0.000 0.278 164 G HA3 0.340 4.296 3.960 -0.007 0.000 0.278 164 G C -0.706 174.298 174.900 0.174 0.000 1.349 164 G CA -0.902 44.353 45.100 0.259 0.000 1.037 164 G HN 0.836 nan 8.290 nan 0.000 0.508 165 E N -0.331 119.878 120.200 0.014 0.000 2.415 165 E HA 0.141 4.487 4.350 -0.007 0.000 0.260 165 E C 0.257 176.773 176.600 -0.140 0.000 1.016 165 E CA 0.139 56.362 56.400 -0.294 0.000 0.924 165 E CB 0.523 30.085 29.700 -0.229 0.000 0.961 165 E HN 0.410 nan 8.360 nan 0.000 0.459 166 I N 0.064 120.549 120.570 -0.141 0.000 2.677 166 I HA 0.193 4.359 4.170 -0.007 0.000 0.305 166 I C 1.052 177.194 176.117 0.042 0.000 0.988 166 I CA -0.525 60.765 61.300 -0.015 0.000 1.260 166 I CB 1.014 39.020 38.000 0.010 0.000 1.410 166 I HN 0.365 nan 8.210 nan 0.000 0.523 167 N N 1.859 120.586 118.700 0.045 0.000 2.220 167 N HA -0.067 4.669 4.740 -0.007 0.000 0.182 167 N C 0.294 175.884 175.510 0.132 0.000 1.023 167 N CA 0.786 53.880 53.050 0.072 0.000 0.856 167 N CB 0.207 38.743 38.487 0.082 0.000 0.997 167 N HN 0.732 nan 8.380 nan 0.000 0.429 168 E N 0.730 120.989 120.200 0.098 0.000 2.222 168 E HA 0.058 4.404 4.350 -0.007 0.000 0.312 168 E C -0.745 175.821 176.600 -0.057 0.000 1.263 168 E CA 0.027 56.462 56.400 0.058 0.000 1.356 168 E CB -0.356 29.366 29.700 0.035 0.000 1.180 168 E HN 0.529 nan 8.360 nan 0.000 0.494 169 H N -2.810 116.174 119.070 -0.144 0.000 2.981 169 H HA 0.636 5.188 4.556 -0.007 0.000 0.327 169 H C 0.610 175.810 175.328 -0.213 0.000 1.342 169 H CA -0.766 55.100 56.048 -0.303 0.000 1.123 169 H CB 0.845 30.485 29.762 -0.202 0.000 1.851 169 H HN 0.119 nan 8.280 nan 0.000 0.531 170 G N -0.545 108.194 108.800 -0.102 0.000 2.157 170 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.239 170 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.239 170 G C -0.540 174.475 174.900 0.193 0.000 0.982 170 G CA 0.504 45.619 45.100 0.025 0.000 0.650 170 G HN 1.128 nan 8.290 nan 0.000 0.527 171 Y N -3.386 116.860 120.300 -0.090 0.000 2.588 171 Y HA 0.694 5.240 4.550 -0.007 0.000 0.343 171 Y C -0.288 175.464 175.900 -0.246 0.000 1.065 171 Y CA -3.491 54.492 58.100 -0.196 0.000 1.038 171 Y CB 0.486 38.850 38.460 -0.160 0.000 1.297 171 Y HN 0.076 nan 8.280 nan 0.000 0.467 172 W N 1.918 123.307 121.300 0.149 0.000 2.368 172 W HA 0.473 5.129 4.660 -0.006 0.000 0.316 172 W C 0.934 177.502 176.519 0.082 0.000 1.375 172 W CA 0.995 58.357 57.345 0.029 0.000 1.261 172 W CB 0.850 30.289 29.460 -0.034 0.000 1.298 172 W HN 1.133 nan 8.180 nan 0.000 0.539 173 G N 0.474 109.393 108.800 0.199 0.000 2.231 173 G HA2 -0.387 3.569 3.960 -0.007 0.000 0.206 173 G HA3 -0.387 3.569 3.960 -0.007 0.000 0.206 173 G C 1.293 176.203 174.900 0.015 0.000 0.996 173 G CA 0.231 45.422 45.100 0.151 0.000 0.645 173 G HN 0.646 nan 8.290 nan 0.000 0.498 174 S N 0.152 115.663 115.700 -0.316 0.000 2.387 174 S HA 0.028 4.494 4.470 -0.007 0.000 0.226 174 S C 2.366 176.877 174.600 -0.147 0.000 1.026 174 S CA 1.732 59.617 58.200 -0.526 0.000 0.972 174 S CB -0.313 62.222 63.200 -1.108 0.000 0.814 174 S HN 0.815 nan 8.310 nan 0.000 0.477 175 M N 1.792 121.374 119.600 -0.031 0.000 2.073 175 M HA -0.198 4.278 4.480 -0.007 0.000 0.258 175 M C 2.537 178.981 176.300 0.241 0.000 1.070 175 M CA 2.181 57.550 55.300 0.115 0.000 1.103 175 M CB -0.315 32.366 32.600 0.136 0.000 1.321 175 M HN 0.440 nan 8.290 nan 0.000 0.405 176 R N 0.229 120.831 120.500 0.170 0.000 2.096 176 R HA -0.216 4.120 4.340 -0.007 0.000 0.240 176 R C 1.705 178.123 176.300 0.198 0.000 1.139 176 R CA 2.481 58.670 56.100 0.148 0.000 0.952 176 R CB -0.465 29.862 30.300 0.046 0.000 0.854 176 R HN 0.583 nan 8.270 nan 0.000 0.436 177 E N -0.413 119.854 120.200 0.111 0.000 2.338 177 E HA -0.136 4.210 4.350 -0.007 0.000 0.197 177 E C 1.893 178.532 176.600 0.064 0.000 1.007 177 E CA 0.660 57.103 56.400 0.072 0.000 0.849 177 E CB 0.094 29.829 29.700 0.058 0.000 0.774 177 E HN 0.390 nan 8.360 nan 0.000 0.506 178 R N -0.091 120.455 120.500 0.077 0.000 2.276 178 R HA 0.067 4.403 4.340 -0.007 0.000 0.196 178 R C -0.060 176.201 176.300 -0.065 0.000 0.961 178 R CA -0.020 56.073 56.100 -0.012 0.000 1.024 178 R CB 0.156 30.424 30.300 -0.054 0.000 0.940 178 R HN 0.022 nan 8.270 nan 0.000 0.480 179 F N 1.891 121.803 119.950 -0.062 0.000 2.502 179 F HA 0.143 4.666 4.527 -0.006 0.000 0.371 179 F C -1.311 174.430 175.800 -0.098 0.000 1.083 179 F CA -2.380 55.571 58.000 -0.081 0.000 1.174 179 F CB 0.912 39.877 39.000 -0.059 0.000 1.096 179 F HN -0.181 nan 8.300 nan 0.000 0.545 180 P HA -0.237 nan 4.420 nan 0.000 0.216 180 P C 2.061 179.356 177.300 -0.010 0.000 1.153 180 P CA 1.397 64.470 63.100 -0.044 0.000 0.858 180 P CB 0.207 31.837 31.700 -0.117 0.000 0.789 181 I N -0.310 120.281 120.570 0.035 0.000 2.700 181 I HA -0.192 3.974 4.170 -0.007 0.000 0.261 181 I C 1.681 177.775 176.117 -0.040 0.000 1.219 181 I CA 1.242 62.546 61.300 0.007 0.000 1.463 181 I CB -0.186 37.833 38.000 0.033 0.000 1.092 181 I HN 0.020 nan 8.210 nan 0.000 0.452 182 S N -0.360 115.327 115.700 -0.022 0.000 2.547 182 S HA -0.192 4.274 4.470 -0.007 0.000 0.235 182 S C 1.654 176.163 174.600 -0.151 0.000 0.980 182 S CA 0.631 58.773 58.200 -0.097 0.000 0.941 182 S CB -0.308 62.869 63.200 -0.038 0.000 0.763 182 S HN 0.587 nan 8.310 nan 0.000 0.532 183 Q N 1.016 120.751 119.800 -0.107 0.000 2.167 183 Q HA -0.063 4.273 4.340 -0.007 0.000 0.202 183 Q C 2.025 177.931 176.000 -0.156 0.000 0.970 183 Q CA 1.805 57.538 55.803 -0.117 0.000 0.855 183 Q CB -0.230 28.460 28.738 -0.079 0.000 0.911 183 Q HN 0.947 nan 8.270 nan 0.000 0.438 184 T N -4.127 110.332 114.554 -0.158 0.000 2.958 184 T HA 0.139 4.485 4.350 -0.007 0.000 0.256 184 T C 0.143 174.707 174.700 -0.226 0.000 0.983 184 T CA -0.384 61.616 62.100 -0.167 0.000 0.924 184 T CB 0.638 69.450 68.868 -0.093 0.000 1.136 184 T HN -0.046 nan 8.240 nan 0.000 0.506 185 D N -0.854 119.406 120.400 -0.233 0.000 2.619 185 D HA 0.278 4.914 4.640 -0.007 0.000 0.241 185 D C -0.674 175.488 176.300 -0.231 0.000 1.087 185 D CA -0.673 53.213 54.000 -0.191 0.000 0.851 185 D CB 1.932 42.695 40.800 -0.062 0.000 1.474 185 D HN 0.213 nan 8.370 nan 0.000 0.478 186 W N 2.675 123.954 121.300 -0.036 0.000 2.800 186 W HA 0.120 4.776 4.660 -0.006 0.000 0.249 186 W C 1.414 177.883 176.519 -0.084 0.000 1.294 186 W CA -0.226 57.088 57.345 -0.052 0.000 1.402 186 W CB -0.063 29.375 29.460 -0.036 0.000 1.126 186 W HN 0.404 nan 8.180 nan 0.000 0.652 187 M N 1.042 120.704 119.600 0.104 0.000 2.253 187 M HA -0.322 4.154 4.480 -0.007 0.000 0.199 187 M C 0.304 176.634 176.300 0.050 0.000 0.342 187 M CA 0.697 56.005 55.300 0.012 0.000 0.417 187 M CB -1.552 30.959 32.600 -0.149 0.000 1.338 187 M HN 0.172 nan 8.290 nan 0.000 0.920 188 Q N 0.665 120.531 119.800 0.110 0.000 2.332 188 Q HA 0.558 4.894 4.340 -0.007 0.000 0.263 188 Q C 0.177 176.219 176.000 0.070 0.000 0.979 188 Q CA 0.281 56.130 55.803 0.076 0.000 0.885 188 Q CB 1.087 29.869 28.738 0.073 0.000 1.218 188 Q HN 0.505 nan 8.270 nan 0.000 0.405 189 A N 2.813 125.669 122.820 0.060 0.000 2.327 189 A HA 0.552 4.868 4.320 -0.007 0.000 0.283 189 A C -0.599 177.000 177.584 0.024 0.000 1.127 189 A CA 0.005 52.099 52.037 0.094 0.000 0.810 189 A CB 0.719 19.793 19.000 0.123 0.000 1.066 189 A HN 0.775 nan 8.150 nan 0.000 0.492 190 S N 0.752 116.469 115.700 0.028 0.000 2.579 190 S HA 0.879 5.345 4.470 -0.007 0.000 0.272 190 S C -0.115 174.443 174.600 -0.070 0.000 1.141 190 S CA 0.117 58.295 58.200 -0.037 0.000 0.843 190 S CB 1.048 64.259 63.200 0.019 0.000 1.122 190 S HN 2.787 nan 8.310 nan 0.000 0.468 191 G N 0.983 109.725 108.800 -0.096 0.000 2.712 191 G HA2 0.179 4.135 3.960 -0.007 0.000 0.683 191 G HA3 0.179 4.135 3.960 -0.007 0.000 0.683 191 G C -1.260 173.510 174.900 -0.217 0.000 1.320 191 G CA -0.473 44.596 45.100 -0.052 0.000 0.847 191 G HN 0.961 nan 8.290 nan 0.000 0.553 192 E N -1.322 118.850 120.200 -0.047 0.000 2.244 192 E HA 0.639 4.985 4.350 -0.007 0.000 0.266 192 E C -0.146 176.567 176.600 0.189 0.000 0.914 192 E CA -0.946 55.436 56.400 -0.030 0.000 0.794 192 E CB 2.061 31.644 29.700 -0.195 0.000 1.210 192 E HN 0.657 nan 8.360 nan 0.000 0.414 193 L N 2.543 123.880 121.223 0.189 0.000 2.369 193 L HA 0.310 4.646 4.340 -0.007 0.000 0.279 193 L C -0.820 176.033 176.870 -0.028 0.000 1.108 193 L CA 0.673 55.520 54.840 0.012 0.000 0.852 193 L CB -0.089 41.742 42.059 -0.381 0.000 1.169 193 L HN 0.412 nan 8.230 nan 0.000 0.452 194 R N 2.968 123.483 120.500 0.025 0.000 2.621 194 R HA 0.562 4.898 4.340 -0.007 0.000 0.284 194 R C -1.212 175.116 176.300 0.046 0.000 0.998 194 R CA -0.936 55.192 56.100 0.046 0.000 0.895 194 R CB 2.090 32.454 30.300 0.106 0.000 1.195 194 R HN 0.362 nan 8.270 nan 0.000 0.450 195 V N 4.941 124.874 119.914 0.032 0.000 2.585 195 V HA 0.051 4.167 4.120 -0.007 0.000 0.296 195 V C 1.312 177.440 176.094 0.056 0.000 1.035 195 V CA 0.466 62.791 62.300 0.043 0.000 1.084 195 V CB 0.665 32.502 31.823 0.023 0.000 0.953 195 V HN 0.793 nan 8.190 nan 0.000 0.483 196 I N 1.462 122.071 120.570 0.066 0.000 4.240 196 I HA 0.742 4.908 4.170 -0.007 0.000 0.331 196 I C 0.516 176.665 176.117 0.054 0.000 1.381 196 I CA -0.017 61.318 61.300 0.059 0.000 1.136 196 I CB 0.607 38.644 38.000 0.062 0.000 1.137 196 I HN 0.522 nan 8.210 nan 0.000 0.411 197 A N 1.086 123.943 122.820 0.060 0.000 2.513 197 A HA 0.743 5.059 4.320 -0.007 0.000 0.296 197 A C 0.062 177.680 177.584 0.058 0.000 1.052 197 A CA -0.001 52.070 52.037 0.056 0.000 0.714 197 A CB 0.596 19.634 19.000 0.063 0.000 1.279 197 A HN 1.009 nan 8.150 nan 0.000 0.397 198 G N 0.794 109.620 108.800 0.042 0.000 2.660 198 G HA2 0.302 4.258 3.960 -0.007 0.000 0.215 198 G HA3 0.302 4.258 3.960 -0.007 0.000 0.215 198 G C -0.908 174.007 174.900 0.026 0.000 1.345 198 G CA 0.171 45.293 45.100 0.037 0.000 0.877 198 G HN 1.532 nan 8.290 nan 0.000 0.549 199 D N -0.192 120.218 120.400 0.018 0.000 2.616 199 D HA 0.530 5.166 4.640 -0.007 0.000 0.238 199 D C -1.491 174.805 176.300 -0.007 0.000 1.354 199 D CA -1.517 52.485 54.000 0.003 0.000 0.970 199 D CB 1.856 42.657 40.800 0.002 0.000 1.369 199 D HN 0.013 nan 8.370 nan 0.000 0.585 200 P HA -0.076 nan 4.420 nan 0.000 0.217 200 P C 0.972 178.246 177.300 -0.044 0.000 1.148 200 P CA 1.053 64.121 63.100 -0.054 0.000 0.828 200 P CB 0.280 31.922 31.700 -0.096 0.000 0.783 201 A N -1.145 121.656 122.820 -0.032 0.000 2.209 201 A HA -0.003 4.313 4.320 -0.007 0.000 0.212 201 A C 1.818 179.396 177.584 -0.011 0.000 1.158 201 A CA 1.059 53.082 52.037 -0.023 0.000 0.742 201 A CB -0.913 18.074 19.000 -0.021 0.000 0.790 201 A HN 0.121 nan 8.150 nan 0.000 0.472 202 V N -1.864 118.045 119.914 -0.007 0.000 3.645 202 V HA 0.409 4.525 4.120 -0.007 0.000 0.275 202 V C 1.408 177.505 176.094 0.006 0.000 1.356 202 V CA 0.468 62.768 62.300 0.001 0.000 1.051 202 V CB -1.041 30.783 31.823 0.002 0.000 0.828 202 V HN 1.003 nan 8.190 nan 0.000 0.441 203 G N 0.367 109.170 108.800 0.005 0.000 2.642 203 G HA2 0.293 4.249 3.960 -0.007 0.000 0.231 203 G HA3 0.293 4.249 3.960 -0.007 0.000 0.231 203 G C 0.571 175.484 174.900 0.023 0.000 1.338 203 G CA -0.394 44.715 45.100 0.015 0.000 0.883 203 G HN 1.764 nan 8.290 nan 0.000 0.570 204 G N -0.877 107.940 108.800 0.028 0.000 2.569 204 G HA2 0.012 3.968 3.960 -0.007 0.000 0.259 204 G HA3 0.012 3.968 3.960 -0.007 0.000 0.259 204 G C 0.202 175.128 174.900 0.043 0.000 1.263 204 G CA 0.898 46.011 45.100 0.022 0.000 0.928 204 G HN 1.429 nan 8.290 nan 0.000 0.572 205 R N -0.719 119.803 120.500 0.035 0.000 2.298 205 R HA 0.519 4.855 4.340 -0.007 0.000 0.310 205 R C -0.340 176.017 176.300 0.096 0.000 1.068 205 R CA -0.253 55.887 56.100 0.068 0.000 0.957 205 R CB 1.213 31.540 30.300 0.044 0.000 1.003 205 R HN 0.448 nan 8.270 nan 0.000 0.454 206 V N 4.159 124.167 119.914 0.156 0.000 2.638 206 V HA 0.326 4.442 4.120 -0.007 0.000 0.306 206 V C -0.550 175.682 176.094 0.230 0.000 1.052 206 V CA -0.855 61.543 62.300 0.163 0.000 0.885 206 V CB 2.215 34.123 31.823 0.142 0.000 0.999 206 V HN 0.420 nan 8.190 nan 0.000 0.424 207 V N 5.191 125.210 119.914 0.175 0.000 2.417 207 V HA 0.550 4.666 4.120 -0.007 0.000 0.291 207 V C -0.225 175.973 176.094 0.174 0.000 1.024 207 V CA -0.643 61.765 62.300 0.180 0.000 0.861 207 V CB 1.921 33.819 31.823 0.125 0.000 0.985 207 V HN 0.595 nan 8.190 nan 0.000 0.436 208 V N 5.094 125.148 119.914 0.233 0.000 2.435 208 V HA 0.504 4.620 4.120 -0.007 0.000 0.290 208 V C 0.163 176.388 176.094 0.218 0.000 1.030 208 V CA -0.771 61.648 62.300 0.198 0.000 0.881 208 V CB 1.783 33.720 31.823 0.189 0.000 0.983 208 V HN 0.883 nan 8.190 nan 0.000 0.445 209 R N 2.775 123.366 120.500 0.152 0.000 2.254 209 R HA 0.588 4.924 4.340 -0.007 0.000 0.318 209 R C 0.483 176.890 176.300 0.178 0.000 1.031 209 R CA -0.078 56.108 56.100 0.143 0.000 0.905 209 R CB 1.106 31.470 30.300 0.107 0.000 1.050 209 R HN 0.920 nan 8.270 nan 0.000 0.456 210 G N 1.789 110.721 108.800 0.219 0.000 2.621 210 G HA2 0.227 4.183 3.960 -0.007 0.000 0.271 210 G HA3 0.227 4.183 3.960 -0.007 0.000 0.271 210 G C -0.801 174.204 174.900 0.174 0.000 1.236 210 G CA -0.439 44.790 45.100 0.215 0.000 0.958 210 G HN 0.843 nan 8.290 nan 0.000 0.512 211 H N -2.334 116.871 119.070 0.224 0.000 2.812 211 H HA 0.597 5.149 4.556 -0.007 0.000 0.355 211 H C -1.014 174.440 175.328 0.209 0.000 1.207 211 H CA -1.191 54.968 56.048 0.184 0.000 1.217 211 H CB 0.510 30.366 29.762 0.157 0.000 1.874 211 H HN 0.236 nan 8.280 nan 0.000 0.581 212 D N 0.811 121.444 120.400 0.389 0.000 2.455 212 D HA 0.047 4.683 4.640 -0.007 0.000 0.241 212 D C 0.100 176.597 176.300 0.329 0.000 1.138 212 D CA 0.545 54.719 54.000 0.290 0.000 0.877 212 D CB -0.025 40.899 40.800 0.207 0.000 1.187 212 D HN 0.611 nan 8.370 nan 0.000 0.451 213 N N 0.847 119.675 118.700 0.213 0.000 2.735 213 N HA -0.218 4.518 4.740 -0.007 0.000 0.248 213 N C -0.219 175.383 175.510 0.154 0.000 1.083 213 N CA 0.395 53.522 53.050 0.129 0.000 0.703 213 N CB -1.384 37.156 38.487 0.089 0.000 1.005 213 N HN 0.525 nan 8.380 nan 0.000 0.550 214 I N 0.484 121.159 120.570 0.174 0.000 2.813 214 I HA 0.113 4.279 4.170 -0.007 0.000 0.287 214 I C 1.164 177.354 176.117 0.121 0.000 1.196 214 I CA 0.261 61.676 61.300 0.190 0.000 1.421 214 I CB 0.571 38.721 38.000 0.250 0.000 1.365 214 I HN 0.265 nan 8.210 nan 0.000 0.591 215 A N 6.614 129.526 122.820 0.154 0.000 2.356 215 A HA 0.804 5.120 4.320 -0.007 0.000 0.323 215 A C -1.196 176.507 177.584 0.198 0.000 1.119 215 A CA -0.490 51.581 52.037 0.055 0.000 0.790 215 A CB 1.563 20.575 19.000 0.019 0.000 1.273 215 A HN 0.540 nan 8.150 nan 0.000 0.452 216 L N 2.104 123.409 121.223 0.138 0.000 2.406 216 L HA 0.686 5.022 4.340 -0.007 0.000 0.272 216 L C -1.188 175.755 176.870 0.121 0.000 0.980 216 L CA -0.310 54.617 54.840 0.145 0.000 0.831 216 L CB 1.343 43.585 42.059 0.306 0.000 1.253 216 L HN 0.688 nan 8.230 nan 0.000 0.406 217 I N 4.974 125.604 120.570 0.099 0.000 2.354 217 I HA 0.524 4.690 4.170 -0.007 0.000 0.292 217 I C -0.615 175.587 176.117 0.142 0.000 0.989 217 I CA -0.627 60.718 61.300 0.074 0.000 1.188 217 I CB 0.745 38.748 38.000 0.004 0.000 1.342 217 I HN 0.843 nan 8.210 nan 0.000 0.457 218 R N 5.905 126.517 120.500 0.187 0.000 2.246 218 R HA 0.421 4.757 4.340 -0.007 0.000 0.332 218 R C -1.374 175.026 176.300 0.166 0.000 0.974 218 R CA -0.271 55.985 56.100 0.260 0.000 0.837 218 R CB 1.301 31.782 30.300 0.302 0.000 1.145 218 R HN 0.638 nan 8.270 nan 0.000 0.467 219 S N 2.770 118.572 115.700 0.170 0.000 2.530 219 S HA 0.656 5.122 4.470 -0.007 0.000 0.322 219 S C -0.609 173.999 174.600 0.014 0.000 1.085 219 S CA -0.490 57.740 58.200 0.051 0.000 1.096 219 S CB 1.411 64.716 63.200 0.176 0.000 0.988 219 S HN 0.817 nan 8.310 nan 0.000 0.466 220 G N 2.803 111.310 108.800 -0.488 0.000 2.537 220 G HA2 0.674 4.630 3.960 -0.007 0.000 0.308 220 G HA3 0.674 4.630 3.960 -0.007 0.000 0.308 220 G C -1.847 173.101 174.900 0.079 0.000 1.237 220 G CA -0.722 44.263 45.100 -0.193 0.000 0.968 220 G HN 0.576 nan 8.290 nan 0.000 0.481 221 Q N 0.262 120.286 119.800 0.373 0.000 2.285 221 Q HA 0.461 4.797 4.340 -0.007 0.000 0.269 221 Q C -1.670 174.568 176.000 0.396 0.000 1.030 221 Q CA -0.723 55.260 55.803 0.300 0.000 0.788 221 Q CB 2.934 31.767 28.738 0.159 0.000 1.266 221 Q HN 0.521 nan 8.270 nan 0.000 0.438 222 D N 1.798 122.353 120.400 0.259 0.000 2.473 222 D HA 0.295 4.931 4.640 -0.007 0.000 0.253 222 D C -1.062 175.292 176.300 0.090 0.000 1.233 222 D CA -0.751 53.312 54.000 0.107 0.000 0.908 222 D CB 0.509 41.316 40.800 0.011 0.000 1.170 222 D HN 0.743 nan 8.370 nan 0.000 0.558 223 W N 3.630 124.874 121.300 -0.094 0.000 2.818 223 W HA 0.594 5.251 4.660 -0.006 0.000 0.403 223 W C 0.728 177.243 176.519 -0.007 0.000 0.991 223 W CA -0.168 57.138 57.345 -0.065 0.000 1.925 223 W CB -0.192 29.243 29.460 -0.041 0.000 1.166 223 W HN 0.328 nan 8.180 nan 0.000 0.605 224 A N 0.913 123.514 122.820 -0.364 0.000 1.972 224 A HA -0.168 4.148 4.320 -0.007 0.000 0.219 224 A C 1.601 179.106 177.584 -0.132 0.000 1.169 224 A CA 2.021 53.861 52.037 -0.327 0.000 0.635 224 A CB -0.410 18.408 19.000 -0.304 0.000 0.810 224 A HN 0.309 nan 8.150 nan 0.000 0.446 225 D N -0.462 119.888 120.400 -0.083 0.000 2.349 225 D HA 0.333 4.969 4.640 -0.007 0.000 0.214 225 D C 0.590 176.894 176.300 0.006 0.000 1.063 225 D CA 0.573 54.547 54.000 -0.044 0.000 0.847 225 D CB 0.096 40.857 40.800 -0.065 0.000 0.933 225 D HN 0.400 nan 8.370 nan 0.000 0.513 226 A N 1.235 124.088 122.820 0.056 0.000 2.440 226 A HA 0.122 4.438 4.320 -0.007 0.000 0.251 226 A C 0.873 178.512 177.584 0.092 0.000 1.089 226 A CA -0.192 51.903 52.037 0.097 0.000 0.779 226 A CB 0.765 19.876 19.000 0.185 0.000 1.022 226 A HN -0.103 nan 8.150 nan 0.000 0.492 227 E N 1.078 121.319 120.200 0.069 0.000 2.391 227 E HA 0.251 4.597 4.350 -0.007 0.000 0.255 227 E C 1.648 178.294 176.600 0.077 0.000 1.187 227 E CA 0.467 56.903 56.400 0.060 0.000 0.941 227 E CB 0.460 30.184 29.700 0.040 0.000 1.010 227 E HN 0.709 nan 8.360 nan 0.000 0.458 228 A N 1.942 124.800 122.820 0.064 0.000 1.915 228 A HA -0.296 4.020 4.320 -0.007 0.000 0.220 228 A C 1.630 179.252 177.584 0.063 0.000 1.198 228 A CA 2.641 54.717 52.037 0.065 0.000 0.647 228 A CB -0.741 18.288 19.000 0.048 0.000 0.825 228 A HN 0.727 nan 8.150 nan 0.000 0.456 229 D N -0.717 119.714 120.400 0.052 0.000 2.117 229 D HA -0.190 4.446 4.640 -0.007 0.000 0.198 229 D C 1.770 178.105 176.300 0.058 0.000 0.982 229 D CA 1.591 55.618 54.000 0.045 0.000 0.828 229 D CB -0.791 40.028 40.800 0.032 0.000 0.967 229 D HN 0.672 nan 8.370 nan 0.000 0.464 230 E N 0.076 120.319 120.200 0.072 0.000 2.158 230 E HA -0.063 4.283 4.350 -0.007 0.000 0.191 230 E C 2.302 178.987 176.600 0.143 0.000 0.982 230 E CA 0.058 56.514 56.400 0.094 0.000 0.823 230 E CB 0.124 29.875 29.700 0.085 0.000 0.766 230 E HN 0.116 nan 8.360 nan 0.000 0.468 231 R N 0.002 120.593 120.500 0.153 0.000 2.096 231 R HA -0.146 4.190 4.340 -0.007 0.000 0.240 231 R C 2.555 178.924 176.300 0.115 0.000 1.139 231 R CA 1.690 57.906 56.100 0.193 0.000 0.952 231 R CB -0.362 30.050 30.300 0.187 0.000 0.854 231 R HN 0.070 nan 8.270 nan 0.000 0.436 232 S N 0.434 116.180 115.700 0.076 0.000 2.371 232 S HA -0.088 4.378 4.470 -0.007 0.000 0.224 232 S C 1.907 176.518 174.600 0.017 0.000 1.029 232 S CA 0.792 59.012 58.200 0.032 0.000 0.978 232 S CB -0.186 63.031 63.200 0.030 0.000 0.833 232 S HN 0.268 nan 8.310 nan 0.000 0.466 233 L N 0.778 122.028 121.223 0.046 0.000 1.997 233 L HA -0.156 4.180 4.340 -0.007 0.000 0.216 233 L C 2.126 179.030 176.870 0.058 0.000 1.074 233 L CA 2.463 57.333 54.840 0.050 0.000 0.763 233 L CB -0.964 41.136 42.059 0.068 0.000 0.890 233 L HN 0.553 nan 8.230 nan 0.000 0.434 234 Y N -0.575 119.712 120.300 -0.021 0.000 2.153 234 Y HA -0.155 4.391 4.550 -0.006 0.000 0.289 234 Y C 2.159 177.976 175.900 -0.138 0.000 1.127 234 Y CA 2.016 60.080 58.100 -0.060 0.000 1.131 234 Y CB -0.306 38.114 38.460 -0.066 0.000 0.995 234 Y HN 0.179 nan 8.280 nan 0.000 0.505 235 L N -0.247 120.762 121.223 -0.356 0.000 2.109 235 L HA -0.135 4.201 4.340 -0.007 0.000 0.207 235 L C 1.565 178.260 176.870 -0.292 0.000 1.086 235 L CA 1.378 55.943 54.840 -0.459 0.000 0.760 235 L CB -0.374 41.526 42.059 -0.265 0.000 0.910 235 L HN 0.216 nan 8.230 nan 0.000 0.437 236 D N -0.892 119.407 120.400 -0.168 0.000 2.355 236 D HA -0.036 4.600 4.640 -0.007 0.000 0.206 236 D C 1.745 177.990 176.300 -0.091 0.000 1.010 236 D CA 0.656 54.594 54.000 -0.103 0.000 0.875 236 D CB 0.485 41.255 40.800 -0.050 0.000 0.966 236 D HN 0.412 nan 8.370 nan 0.000 0.512 237 E N -0.135 120.006 120.200 -0.097 0.000 2.288 237 E HA 0.181 4.527 4.350 -0.007 0.000 0.200 237 E C 2.086 178.647 176.600 -0.065 0.000 0.880 237 E CA -0.037 56.329 56.400 -0.056 0.000 0.971 237 E CB 0.797 30.486 29.700 -0.019 0.000 0.954 237 E HN 0.090 nan 8.360 nan 0.000 0.489 238 I N 1.117 121.626 120.570 -0.101 0.000 2.296 238 I HA -0.153 4.013 4.170 -0.007 0.000 0.242 238 I C 2.421 178.443 176.117 -0.160 0.000 1.087 238 I CA 0.333 61.593 61.300 -0.065 0.000 1.393 238 I CB -0.023 38.023 38.000 0.077 0.000 1.093 238 I HN 0.068 nan 8.210 nan 0.000 0.421 239 L N 2.327 123.286 121.223 -0.440 0.000 2.013 239 L HA -0.121 4.215 4.340 -0.007 0.000 0.212 239 L C -0.588 176.206 176.870 -0.127 0.000 1.073 239 L CA 2.495 57.106 54.840 -0.382 0.000 0.753 239 L CB -1.791 39.879 42.059 -0.649 0.000 0.890 239 L HN 0.050 nan 8.230 nan 0.000 0.432 240 P HA -0.176 nan 4.420 nan 0.000 0.216 240 P C 1.720 179.022 177.300 0.003 0.000 1.153 240 P CA 2.465 65.543 63.100 -0.037 0.000 0.858 240 P CB -0.406 31.271 31.700 -0.039 0.000 0.789 241 T N -3.120 111.436 114.554 0.003 0.000 2.942 241 T HA -0.070 4.276 4.350 -0.007 0.000 0.265 241 T C 1.737 176.475 174.700 0.064 0.000 1.062 241 T CA 0.585 62.708 62.100 0.037 0.000 1.139 241 T CB -1.170 67.719 68.868 0.035 0.000 0.883 241 T HN -0.072 nan 8.240 nan 0.000 0.468 242 L N 1.256 122.508 121.223 0.048 0.000 2.046 242 L HA 0.044 4.380 4.340 -0.007 0.000 0.208 242 L C 2.696 179.535 176.870 -0.052 0.000 1.077 242 L CA 1.978 56.842 54.840 0.039 0.000 0.747 242 L CB -1.149 40.947 42.059 0.062 0.000 0.896 242 L HN 0.272 nan 8.230 nan 0.000 0.432 243 Q N -0.575 119.230 119.800 0.008 0.000 2.030 243 Q HA -0.231 4.105 4.340 -0.007 0.000 0.204 243 Q C 2.530 178.568 176.000 0.063 0.000 0.986 243 Q CA 2.397 58.237 55.803 0.061 0.000 0.843 243 Q CB -0.784 28.029 28.738 0.125 0.000 0.904 243 Q HN 0.584 nan 8.270 nan 0.000 0.420 244 S N -1.069 114.682 115.700 0.086 0.000 2.370 244 S HA -0.125 4.341 4.470 -0.007 0.000 0.226 244 S C 1.826 176.539 174.600 0.188 0.000 1.033 244 S CA 1.453 59.729 58.200 0.125 0.000 1.011 244 S CB -0.878 62.388 63.200 0.110 0.000 0.852 244 S HN 0.665 nan 8.310 nan 0.000 0.457 245 G N 1.347 110.267 108.800 0.201 0.000 2.418 245 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.217 245 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.217 245 G C 1.461 176.497 174.900 0.227 0.000 1.158 245 G CA 0.951 46.255 45.100 0.340 0.000 0.771 245 G HN 0.417 nan 8.290 nan 0.000 0.545 246 M N 1.078 120.689 119.600 0.019 0.000 2.159 246 M HA -0.012 4.464 4.480 -0.007 0.000 0.263 246 M C 1.982 178.274 176.300 -0.013 0.000 1.063 246 M CA 0.983 56.214 55.300 -0.116 0.000 1.110 246 M CB -0.956 31.395 32.600 -0.414 0.000 1.374 246 M HN 0.107 nan 8.290 nan 0.000 0.411 247 D N -0.058 120.381 120.400 0.065 0.000 2.117 247 D HA -0.151 4.485 4.640 -0.007 0.000 0.197 247 D C 1.780 178.125 176.300 0.075 0.000 0.987 247 D CA 0.962 55.010 54.000 0.080 0.000 0.829 247 D CB -0.491 40.376 40.800 0.112 0.000 0.961 247 D HN 0.307 nan 8.370 nan 0.000 0.460 248 F N 1.423 121.371 119.950 -0.002 0.000 2.069 248 F HA -0.161 4.362 4.527 -0.007 0.000 0.298 248 F C 2.125 177.858 175.800 -0.111 0.000 1.113 248 F CA 1.326 59.319 58.000 -0.011 0.000 1.214 248 F CB -0.414 38.611 39.000 0.042 0.000 0.978 248 F HN -0.118 nan 8.300 nan 0.000 0.474 249 L N 0.092 121.198 121.223 -0.194 0.000 2.079 249 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 249 L C 2.745 179.374 176.870 -0.403 0.000 1.081 249 L CA 1.654 56.220 54.840 -0.456 0.000 0.752 249 L CB -0.762 41.000 42.059 -0.495 0.000 0.896 249 L HN 0.171 nan 8.230 nan 0.000 0.433 250 R N 0.171 120.523 120.500 -0.246 0.000 2.081 250 R HA -0.160 4.176 4.340 -0.007 0.000 0.235 250 R C 1.166 177.351 176.300 -0.192 0.000 1.131 250 R CA 1.845 57.837 56.100 -0.180 0.000 0.960 250 R CB 0.027 30.282 30.300 -0.075 0.000 0.856 250 R HN 0.352 nan 8.270 nan 0.000 0.436 251 D N -0.840 119.437 120.400 -0.206 0.000 2.379 251 D HA 0.054 4.690 4.640 -0.007 0.000 0.208 251 D C 0.027 176.167 176.300 -0.267 0.000 1.065 251 D CA 0.330 54.221 54.000 -0.181 0.000 0.848 251 D CB 0.397 41.137 40.800 -0.100 0.000 0.949 251 D HN 0.254 nan 8.370 nan 0.000 0.509 252 N N 0.228 118.657 118.700 -0.451 0.000 2.451 252 N HA 0.092 4.828 4.740 -0.007 0.000 0.271 252 N C 1.420 176.622 175.510 -0.513 0.000 1.410 252 N CA -0.066 52.661 53.050 -0.538 0.000 0.884 252 N CB 1.602 39.539 38.487 -0.916 0.000 1.332 252 N HN 0.010 nan 8.380 nan 0.000 0.498 253 G N 2.940 111.487 108.800 -0.422 0.000 2.586 253 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.218 253 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.218 253 G C -0.767 173.936 174.900 -0.329 0.000 1.216 253 G CA 1.079 45.925 45.100 -0.423 0.000 0.786 253 G HN 0.242 nan 8.290 nan 0.000 0.583 254 P HA -0.078 nan 4.420 nan 0.000 0.216 254 P C 2.076 179.306 177.300 -0.118 0.000 1.150 254 P CA 2.003 65.019 63.100 -0.140 0.000 0.843 254 P CB -0.203 31.437 31.700 -0.100 0.000 0.787 255 A N -0.729 122.014 122.820 -0.128 0.000 2.019 255 A HA -0.098 4.218 4.320 -0.007 0.000 0.219 255 A C 1.927 179.515 177.584 0.007 0.000 1.164 255 A CA 2.077 54.081 52.037 -0.054 0.000 0.644 255 A CB -1.219 17.753 19.000 -0.046 0.000 0.805 255 A HN 0.250 nan 8.150 nan 0.000 0.449 256 V N -5.834 114.065 119.914 -0.025 0.000 3.432 256 V HA 0.608 4.724 4.120 -0.007 0.000 0.298 256 V C 1.116 177.280 176.094 0.118 0.000 1.464 256 V CA 0.619 62.991 62.300 0.120 0.000 1.046 256 V CB -0.380 31.622 31.823 0.298 0.000 0.887 256 V HN 1.408 nan 8.190 nan 0.000 0.441 257 G N -0.174 108.572 108.800 -0.090 0.000 2.138 257 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.193 257 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.193 257 G C 0.037 174.639 174.900 -0.497 0.000 0.998 257 G CA -0.047 44.965 45.100 -0.146 0.000 0.668 257 G HN 0.944 nan 8.290 nan 0.000 0.516 258 C N 1.630 120.443 119.300 -0.812 0.000 2.223 258 C HA 0.691 5.147 4.460 -0.007 0.000 0.324 258 C C 1.830 176.432 174.990 -0.648 0.000 1.196 258 C CA -0.864 57.394 59.018 -1.265 0.000 1.628 258 C CB -1.191 25.533 27.740 -1.694 0.000 2.229 258 C HN 0.349 nan 8.230 nan 0.000 0.486 259 Y N 3.174 123.196 120.300 -0.463 0.000 2.224 259 Y HA 0.076 4.621 4.550 -0.007 0.000 0.289 259 Y C 1.806 177.511 175.900 -0.325 0.000 1.146 259 Y CA 1.627 59.540 58.100 -0.311 0.000 1.182 259 Y CB -0.180 38.141 38.460 -0.232 0.000 0.983 259 Y HN 0.714 nan 8.280 nan 0.000 0.524 260 S N -0.360 115.237 115.700 -0.171 0.000 2.605 260 S HA 0.391 4.857 4.470 -0.007 0.000 0.279 260 S C -1.629 172.867 174.600 -0.174 0.000 1.166 260 S CA -0.923 57.176 58.200 -0.169 0.000 0.975 260 S CB 0.696 63.799 63.200 -0.161 0.000 1.111 260 S HN 0.230 nan 8.310 nan 0.000 0.465 261 N N 2.620 121.202 118.700 -0.197 0.000 2.342 261 N HA 0.613 5.349 4.740 -0.007 0.000 0.293 261 N C -1.172 174.275 175.510 -0.106 0.000 1.026 261 N CA -0.528 52.419 53.050 -0.170 0.000 0.857 261 N CB 1.233 39.571 38.487 -0.249 0.000 1.256 261 N HN 0.660 nan 8.380 nan 0.000 0.484 262 R N 2.278 122.731 120.500 -0.079 0.000 2.575 262 R HA 0.430 4.766 4.340 -0.007 0.000 0.293 262 R C -1.491 174.812 176.300 0.004 0.000 0.983 262 R CA -0.759 55.239 56.100 -0.170 0.000 0.887 262 R CB 1.625 31.721 30.300 -0.340 0.000 1.184 262 R HN 0.388 nan 8.270 nan 0.000 0.445 263 F N 4.474 124.309 119.950 -0.193 0.000 2.382 263 F HA 0.360 4.883 4.527 -0.007 0.000 0.361 263 F C -0.474 175.280 175.800 -0.077 0.000 1.109 263 F CA -1.281 56.678 58.000 -0.068 0.000 1.031 263 F CB 1.115 40.123 39.000 0.014 0.000 1.234 263 F HN 0.255 nan 8.300 nan 0.000 0.445 264 V N 3.913 123.734 119.914 -0.155 0.000 2.769 264 V HA 0.703 4.819 4.120 -0.007 0.000 0.312 264 V C -0.780 175.193 176.094 -0.201 0.000 1.058 264 V CA -1.034 61.160 62.300 -0.176 0.000 0.952 264 V CB 1.969 33.678 31.823 -0.190 0.000 1.019 264 V HN 0.754 nan 8.190 nan 0.000 0.445 265 R N 1.988 122.478 120.500 -0.017 0.000 2.562 265 R HA 0.486 4.822 4.340 -0.007 0.000 0.298 265 R C -0.399 176.039 176.300 0.229 0.000 0.961 265 R CA -0.571 55.574 56.100 0.076 0.000 0.881 265 R CB 1.356 31.651 30.300 -0.008 0.000 1.159 265 R HN 0.971 nan 8.270 nan 0.000 0.450 266 N N 3.014 121.844 118.700 0.216 0.000 2.454 266 N HA 0.160 4.896 4.740 -0.007 0.000 0.254 266 N C -0.335 175.335 175.510 0.267 0.000 1.228 266 N CA 0.259 53.452 53.050 0.238 0.000 0.900 266 N CB 0.633 39.242 38.487 0.203 0.000 1.089 266 N HN 0.394 nan 8.380 nan 0.000 0.449 267 I N -2.410 118.289 120.570 0.215 0.000 2.957 267 I HA 0.592 4.758 4.170 -0.007 0.000 0.310 267 I C -0.500 175.666 176.117 0.082 0.000 1.063 267 I CA -1.279 60.099 61.300 0.131 0.000 1.033 267 I CB 1.932 39.972 38.000 0.067 0.000 1.230 267 I HN 0.383 nan 8.210 nan 0.000 0.447 268 D N 2.337 122.757 120.400 0.032 0.000 2.451 268 D HA 0.150 4.786 4.640 -0.007 0.000 0.259 268 D C 0.796 177.107 176.300 0.018 0.000 1.201 268 D CA -0.505 53.509 54.000 0.023 0.000 1.028 268 D CB 1.018 41.820 40.800 0.004 0.000 1.095 268 D HN 0.602 nan 8.370 nan 0.000 0.539 269 I N -0.214 120.367 120.570 0.019 0.000 2.423 269 I HA -0.202 3.964 4.170 -0.007 0.000 0.254 269 I C 0.945 177.056 176.117 -0.011 0.000 1.151 269 I CA 1.444 62.751 61.300 0.011 0.000 1.421 269 I CB -0.344 37.664 38.000 0.013 0.000 1.079 269 I HN 0.306 nan 8.210 nan 0.000 0.431 270 D N -0.106 120.279 120.400 -0.024 0.000 2.339 270 D HA 0.158 4.794 4.640 -0.007 0.000 0.217 270 D C 1.639 177.895 176.300 -0.074 0.000 1.050 270 D CA 0.921 54.895 54.000 -0.043 0.000 0.856 270 D CB 0.260 41.036 40.800 -0.040 0.000 0.922 270 D HN 0.443 nan 8.370 nan 0.000 0.518 271 G N 1.557 110.308 108.800 -0.083 0.000 2.141 271 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.242 271 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.242 271 G C 0.114 174.839 174.900 -0.291 0.000 0.982 271 G CA -0.462 44.544 45.100 -0.156 0.000 0.662 271 G HN 0.182 nan 8.290 nan 0.000 0.527 272 N N 0.175 118.755 118.700 -0.200 0.000 2.530 272 N HA 0.438 5.173 4.740 -0.007 0.000 0.273 272 N C 0.154 175.569 175.510 -0.159 0.000 1.173 272 N CA -0.003 52.922 53.050 -0.209 0.000 0.967 272 N CB 0.352 38.790 38.487 -0.081 0.000 1.109 272 N HN 0.031 nan 8.380 nan 0.000 0.453 273 F N 1.432 121.390 119.950 0.012 0.000 2.484 273 F HA 0.200 4.722 4.527 -0.007 0.000 0.360 273 F C 1.003 176.809 175.800 0.009 0.000 1.101 273 F CA -0.161 57.858 58.000 0.032 0.000 1.251 273 F CB 0.216 39.253 39.000 0.061 0.000 1.132 273 F HN 0.112 nan 8.300 nan 0.000 0.570 274 L N 2.576 123.923 121.223 0.207 0.000 2.332 274 L HA 0.401 4.737 4.340 -0.007 0.000 0.269 274 L C 0.135 176.924 176.870 -0.136 0.000 1.016 274 L CA -0.939 53.915 54.840 0.023 0.000 0.809 274 L CB 1.052 43.109 42.059 -0.003 0.000 1.280 274 L HN 0.363 nan 8.230 nan 0.000 0.447 275 D N 2.391 122.543 120.400 -0.412 0.000 3.038 275 D HA 0.380 5.016 4.640 -0.007 0.000 0.243 275 D C -0.720 174.668 176.300 -1.519 0.000 1.245 275 D CA 0.289 53.578 54.000 -1.185 0.000 0.871 275 D CB -0.131 39.933 40.800 -1.228 0.000 1.089 275 D HN 0.078 nan 8.370 nan 0.000 0.464 276 L N -0.142 120.656 121.223 -0.709 0.000 2.388 276 L HA 0.536 4.872 4.340 -0.007 0.000 0.264 276 L C 0.242 177.212 176.870 0.167 0.000 0.998 276 L CA -0.711 53.993 54.840 -0.227 0.000 0.817 276 L CB 2.172 44.246 42.059 0.025 0.000 1.338 276 L HN -0.106 nan 8.230 nan 0.000 0.414 277 S N 0.014 115.995 115.700 0.467 0.000 2.638 277 S HA 0.930 5.396 4.470 -0.007 0.000 0.274 277 S C -1.377 173.555 174.600 0.554 0.000 1.157 277 S CA -0.738 57.697 58.200 0.391 0.000 0.826 277 S CB 2.067 65.448 63.200 0.302 0.000 1.139 277 S HN 0.714 nan 8.310 nan 0.000 0.474 278 Y N -1.044 119.465 120.300 0.349 0.000 2.689 278 Y HA 0.596 5.142 4.550 -0.006 0.000 0.333 278 Y C -1.068 175.109 175.900 0.462 0.000 1.208 278 Y CA -1.153 57.185 58.100 0.396 0.000 1.055 278 Y CB 0.716 39.380 38.460 0.340 0.000 1.304 278 Y HN 0.870 nan 8.280 nan 0.000 0.455 279 N N 1.184 120.235 118.700 0.585 0.000 2.456 279 N HA 0.491 5.227 4.740 -0.007 0.000 0.288 279 N C -1.480 174.271 175.510 0.402 0.000 1.059 279 N CA -0.482 52.810 53.050 0.404 0.000 0.946 279 N CB 0.851 39.486 38.487 0.246 0.000 1.150 279 N HN 0.711 nan 8.380 nan 0.000 0.479 280 I N 2.505 123.229 120.570 0.257 0.000 2.371 280 I HA 0.332 4.498 4.170 -0.007 0.000 0.282 280 I C 0.365 176.515 176.117 0.055 0.000 1.031 280 I CA -0.677 60.731 61.300 0.179 0.000 1.180 280 I CB 1.623 39.709 38.000 0.144 0.000 1.336 280 I HN 0.500 nan 8.210 nan 0.000 0.467 281 G N 4.167 112.988 108.800 0.036 0.000 2.544 281 G HA2 0.575 4.531 3.960 -0.007 0.000 0.313 281 G HA3 0.575 4.531 3.960 -0.007 0.000 0.313 281 G C -1.245 173.645 174.900 -0.016 0.000 1.316 281 G CA -0.432 44.682 45.100 0.024 0.000 0.944 281 G HN 0.527 nan 8.290 nan 0.000 0.489 282 H N 0.621 119.651 119.070 -0.067 0.000 2.467 282 H HA 0.528 5.080 4.556 -0.007 0.000 0.326 282 H C -1.068 174.126 175.328 -0.223 0.000 1.094 282 H CA 0.004 56.071 56.048 0.030 0.000 1.253 282 H CB 1.287 31.071 29.762 0.037 0.000 1.439 282 H HN 0.574 nan 8.280 nan 0.000 0.479 283 W N 0.818 122.115 121.300 -0.005 0.000 2.819 283 W HA 0.498 5.154 4.660 -0.007 0.000 0.337 283 W C 0.746 177.069 176.519 -0.326 0.000 1.077 283 W CA -0.786 56.429 57.345 -0.217 0.000 1.226 283 W CB 1.493 30.864 29.460 -0.148 0.000 1.419 283 W HN 0.753 nan 8.180 nan 0.000 0.502 284 A N 1.730 124.278 122.820 -0.454 0.000 2.070 284 A HA 0.100 4.416 4.320 -0.007 0.000 0.220 284 A C 0.754 178.410 177.584 0.119 0.000 1.159 284 A CA 1.823 53.641 52.037 -0.364 0.000 0.656 284 A CB -0.439 18.313 19.000 -0.414 0.000 0.800 284 A HN 0.626 nan 8.150 nan 0.000 0.453 285 S N -3.583 112.183 115.700 0.110 0.000 2.587 285 S HA 0.430 4.896 4.470 -0.007 0.000 0.269 285 S C 0.039 174.661 174.600 0.037 0.000 1.154 285 S CA -0.098 58.160 58.200 0.096 0.000 0.824 285 S CB 0.450 63.684 63.200 0.057 0.000 1.118 285 S HN 0.484 nan 8.310 nan 0.000 0.462 286 L N 1.419 122.616 121.223 -0.045 0.000 2.156 286 L HA 0.090 4.426 4.340 -0.007 0.000 0.208 286 L C 2.039 178.819 176.870 -0.150 0.000 1.095 286 L CA 2.406 57.161 54.840 -0.142 0.000 0.770 286 L CB -0.726 41.194 42.059 -0.232 0.000 0.914 286 L HN 0.888 nan 8.230 nan 0.000 0.439 287 D N -1.575 118.772 120.400 -0.089 0.000 2.224 287 D HA -0.233 4.403 4.640 -0.007 0.000 0.205 287 D C 1.823 178.076 176.300 -0.079 0.000 0.965 287 D CA 0.888 54.842 54.000 -0.076 0.000 0.852 287 D CB -0.276 40.494 40.800 -0.050 0.000 0.947 287 D HN 0.509 nan 8.370 nan 0.000 0.494 288 Q N -0.132 119.640 119.800 -0.046 0.000 2.046 288 Q HA -0.063 4.273 4.340 -0.007 0.000 0.200 288 Q C 2.310 178.192 176.000 -0.196 0.000 0.975 288 Q CA 0.624 56.437 55.803 0.018 0.000 0.836 288 Q CB -0.136 28.714 28.738 0.186 0.000 0.896 288 Q HN 0.178 nan 8.270 nan 0.000 0.428 289 L N 1.405 122.290 121.223 -0.564 0.000 2.042 289 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 289 L C 1.769 178.329 176.870 -0.516 0.000 1.076 289 L CA 1.876 56.019 54.840 -1.162 0.000 0.749 289 L CB -0.337 41.003 42.059 -1.198 0.000 0.893 289 L HN 0.178 nan 8.230 nan 0.000 0.432 290 E N -0.888 119.140 120.200 -0.288 0.000 2.058 290 E HA -0.224 4.122 4.350 -0.007 0.000 0.194 290 E C 2.207 178.720 176.600 -0.145 0.000 0.997 290 E CA 1.130 57.441 56.400 -0.148 0.000 0.801 290 E CB -0.133 29.519 29.700 -0.081 0.000 0.746 290 E HN 0.406 nan 8.360 nan 0.000 0.450 291 R N 0.082 120.512 120.500 -0.117 0.000 2.081 291 R HA -0.168 4.168 4.340 -0.007 0.000 0.235 291 R C 1.917 178.174 176.300 -0.071 0.000 1.131 291 R CA 1.171 57.217 56.100 -0.090 0.000 0.960 291 R CB -0.909 29.379 30.300 -0.021 0.000 0.856 291 R HN 0.382 nan 8.270 nan 0.000 0.436 292 W N 2.125 123.312 121.300 -0.188 0.000 2.378 292 W HA -0.215 4.440 4.660 -0.007 0.000 0.313 292 W C 2.473 178.885 176.519 -0.178 0.000 1.197 292 W CA 2.351 59.636 57.345 -0.100 0.000 1.304 292 W CB -0.435 29.024 29.460 -0.001 0.000 1.148 292 W HN 0.190 nan 8.180 nan 0.000 0.494 293 S N 0.318 115.902 115.700 -0.193 0.000 2.419 293 S HA -0.289 4.177 4.470 -0.007 0.000 0.233 293 S C 1.558 175.813 174.600 -0.575 0.000 1.016 293 S CA 1.570 59.480 58.200 -0.483 0.000 0.974 293 S CB -0.917 62.075 63.200 -0.347 0.000 0.786 293 S HN 0.695 nan 8.310 nan 0.000 0.492 294 E N 1.109 120.855 120.200 -0.757 0.000 2.452 294 E HA 0.086 4.432 4.350 -0.007 0.000 0.197 294 E C 1.630 177.653 176.600 -0.963 0.000 1.022 294 E CA 0.732 56.270 56.400 -1.437 0.000 0.890 294 E CB -0.012 28.939 29.700 -1.249 0.000 0.918 294 E HN 0.680 nan 8.360 nan 0.000 0.496 295 S N -0.683 114.646 115.700 -0.619 0.000 2.619 295 S HA 0.027 4.493 4.470 -0.007 0.000 0.238 295 S C 0.710 175.057 174.600 -0.421 0.000 1.068 295 S CA -0.542 57.390 58.200 -0.446 0.000 0.926 295 S CB -0.404 62.621 63.200 -0.291 0.000 0.864 295 S HN 0.310 nan 8.310 nan 0.000 0.493 296 H N 3.286 121.973 119.070 -0.639 0.000 2.722 296 H HA 0.272 4.824 4.556 -0.007 0.000 0.328 296 H C -2.000 173.017 175.328 -0.519 0.000 1.067 296 H CA -1.169 54.480 56.048 -0.665 0.000 1.447 296 H CB 1.627 30.708 29.762 -1.135 0.000 1.469 296 H HN 0.088 nan 8.280 nan 0.000 0.544 297 P HA -0.167 nan 4.420 nan 0.000 0.218 297 P C 1.486 178.666 177.300 -0.201 0.000 1.148 297 P CA 2.013 64.879 63.100 -0.390 0.000 0.822 297 P CB 0.144 31.595 31.700 -0.415 0.000 0.784 298 T N -3.492 111.017 114.554 -0.076 0.000 2.668 298 T HA -0.238 4.108 4.350 -0.007 0.000 0.262 298 T C 1.902 176.628 174.700 0.044 0.000 1.045 298 T CA 1.196 63.336 62.100 0.067 0.000 1.152 298 T CB -1.595 67.417 68.868 0.240 0.000 0.864 298 T HN 0.166 nan 8.240 nan 0.000 0.419 299 H N 1.484 120.459 119.070 -0.157 0.000 2.352 299 H HA 0.019 4.571 4.556 -0.007 0.000 0.299 299 H C 2.287 177.624 175.328 0.014 0.000 1.097 299 H CA 1.573 57.550 56.048 -0.118 0.000 1.311 299 H CB -0.282 29.235 29.762 -0.408 0.000 1.377 299 H HN 0.334 nan 8.280 nan 0.000 0.504 300 L N 0.148 121.328 121.223 -0.071 0.000 2.083 300 L HA -0.185 4.151 4.340 -0.007 0.000 0.209 300 L C 2.976 179.897 176.870 0.085 0.000 1.083 300 L CA 1.208 56.035 54.840 -0.023 0.000 0.752 300 L CB -0.352 41.618 42.059 -0.149 0.000 0.899 300 L HN 0.199 nan 8.230 nan 0.000 0.433 301 R N 0.891 121.408 120.500 0.027 0.000 2.073 301 R HA -0.167 4.169 4.340 -0.007 0.000 0.234 301 R C 2.371 178.722 176.300 0.085 0.000 1.134 301 R CA 1.718 57.848 56.100 0.049 0.000 0.952 301 R CB -0.244 30.066 30.300 0.018 0.000 0.850 301 R HN 0.476 nan 8.270 nan 0.000 0.433 302 I N -2.048 118.564 120.570 0.070 0.000 2.353 302 I HA -0.135 4.031 4.170 -0.007 0.000 0.248 302 I C 2.055 178.253 176.117 0.136 0.000 1.119 302 I CA 1.134 62.491 61.300 0.094 0.000 1.417 302 I CB -0.713 37.342 38.000 0.092 0.000 1.078 302 I HN 0.080 nan 8.210 nan 0.000 0.421 303 F N 3.648 123.541 119.950 -0.095 0.000 2.063 303 F HA -0.321 4.202 4.527 -0.006 0.000 0.298 303 F C 2.750 178.637 175.800 0.145 0.000 1.109 303 F CA 3.165 61.156 58.000 -0.014 0.000 1.212 303 F CB -0.691 38.293 39.000 -0.027 0.000 0.973 303 F HN 0.275 nan 8.300 nan 0.000 0.480 304 T N -3.214 111.446 114.554 0.178 0.000 2.821 304 T HA -0.200 4.146 4.350 -0.007 0.000 0.267 304 T C 2.092 176.850 174.700 0.098 0.000 1.046 304 T CA 1.696 63.833 62.100 0.061 0.000 1.139 304 T CB -1.372 67.565 68.868 0.115 0.000 0.871 304 T HN 0.482 nan 8.240 nan 0.000 0.454 305 T N 0.219 114.839 114.554 0.111 0.000 2.788 305 T HA -0.126 4.220 4.350 -0.007 0.000 0.268 305 T C 1.587 176.345 174.700 0.097 0.000 1.044 305 T CA 1.192 63.348 62.100 0.094 0.000 1.139 305 T CB -0.887 68.028 68.868 0.079 0.000 0.867 305 T HN 0.370 nan 8.240 nan 0.000 0.454 306 F N 0.653 120.599 119.950 -0.007 0.000 2.069 306 F HA 0.006 4.529 4.527 -0.007 0.000 0.298 306 F C 1.783 177.490 175.800 -0.155 0.000 1.113 306 F CA 1.499 59.451 58.000 -0.080 0.000 1.214 306 F CB -0.609 38.335 39.000 -0.093 0.000 0.978 306 F HN 0.176 nan 8.300 nan 0.000 0.474 307 F N 0.815 120.687 119.950 -0.130 0.000 2.120 307 F HA -0.235 4.288 4.527 -0.006 0.000 0.300 307 F C 2.761 178.455 175.800 -0.176 0.000 1.095 307 F CA 2.134 60.035 58.000 -0.165 0.000 1.249 307 F CB -0.910 38.030 39.000 -0.100 0.000 0.995 307 F HN -0.061 nan 8.300 nan 0.000 0.480 308 R N 0.369 120.903 120.500 0.057 0.000 2.092 308 R HA -0.100 4.236 4.340 -0.007 0.000 0.231 308 R C 1.712 177.954 176.300 -0.096 0.000 1.119 308 R CA 1.854 57.953 56.100 -0.002 0.000 0.970 308 R CB -0.183 30.131 30.300 0.024 0.000 0.864 308 R HN 0.299 nan 8.270 nan 0.000 0.440 309 V N -3.449 116.355 119.914 -0.183 0.000 3.528 309 V HA 0.434 4.550 4.120 -0.007 0.000 0.294 309 V C 1.759 177.639 176.094 -0.356 0.000 1.404 309 V CA 0.485 62.661 62.300 -0.206 0.000 1.065 309 V CB 0.404 32.151 31.823 -0.127 0.000 0.904 309 V HN 0.245 nan 8.190 nan 0.000 0.435 310 A N 1.692 124.137 122.820 -0.626 0.000 1.892 310 A HA -0.067 4.249 4.320 -0.007 0.000 0.218 310 A C 2.474 179.807 177.584 -0.420 0.000 1.188 310 A CA 2.678 54.198 52.037 -0.861 0.000 0.631 310 A CB -1.088 17.106 19.000 -1.343 0.000 0.822 310 A HN 1.124 nan 8.150 nan 0.000 0.447 311 A N -1.011 121.642 122.820 -0.279 0.000 2.024 311 A HA 0.119 4.435 4.320 -0.007 0.000 0.220 311 A C 2.184 179.713 177.584 -0.092 0.000 1.164 311 A CA 1.879 53.836 52.037 -0.132 0.000 0.643 311 A CB -0.994 17.955 19.000 -0.085 0.000 0.806 311 A HN 0.860 nan 8.150 nan 0.000 0.451 312 G N -1.218 107.516 108.800 -0.110 0.000 3.042 312 G HA2 0.360 4.316 3.960 -0.007 0.000 0.212 312 G HA3 0.360 4.316 3.960 -0.007 0.000 0.212 312 G C 0.451 175.317 174.900 -0.057 0.000 1.166 312 G CA -0.400 44.660 45.100 -0.067 0.000 0.767 312 G HN 0.376 nan 8.290 nan 0.000 0.546 313 L N 2.036 123.208 121.223 -0.085 0.000 2.462 313 L HA 0.190 4.526 4.340 -0.007 0.000 0.272 313 L C 1.673 178.538 176.870 -0.008 0.000 1.166 313 L CA -0.048 54.765 54.840 -0.045 0.000 0.880 313 L CB 1.509 43.528 42.059 -0.066 0.000 1.142 313 L HN 0.284 nan 8.230 nan 0.000 0.473 314 S N 1.938 117.641 115.700 0.004 0.000 2.748 314 S HA 0.115 4.581 4.470 -0.007 0.000 0.241 314 S C 1.277 175.875 174.600 -0.003 0.000 1.064 314 S CA -0.343 57.859 58.200 0.003 0.000 0.892 314 S CB 0.376 63.575 63.200 -0.000 0.000 0.810 314 S HN 0.551 nan 8.310 nan 0.000 0.555 315 K N 0.626 121.027 120.400 0.001 0.000 2.391 315 K HA 0.428 4.744 4.320 -0.007 0.000 0.197 315 K C 0.104 176.694 176.600 -0.017 0.000 1.087 315 K CA -0.216 56.059 56.287 -0.020 0.000 1.012 315 K CB -0.459 32.035 32.500 -0.011 0.000 0.925 315 K HN 0.417 nan 8.250 nan 0.000 0.547 316 L N 2.813 124.055 121.223 0.032 0.000 2.462 316 L HA 0.076 4.412 4.340 -0.007 0.000 0.272 316 L C -0.592 176.308 176.870 0.049 0.000 1.166 316 L CA 0.454 55.329 54.840 0.058 0.000 0.880 316 L CB 0.157 42.274 42.059 0.097 0.000 1.142 316 L HN -0.007 nan 8.230 nan 0.000 0.473 317 R N 6.044 126.547 120.500 0.006 0.000 2.360 317 R HA 0.640 4.976 4.340 -0.007 0.000 0.318 317 R C -1.282 175.197 176.300 0.298 0.000 0.950 317 R CA -0.484 55.586 56.100 -0.050 0.000 0.837 317 R CB 1.136 31.038 30.300 -0.663 0.000 1.165 317 R HN 0.610 nan 8.270 nan 0.000 0.458 318 L N 4.259 125.834 121.223 0.587 0.000 2.362 318 L HA 0.671 5.007 4.340 -0.007 0.000 0.271 318 L C -0.949 176.310 176.870 0.649 0.000 1.002 318 L CA -1.127 54.029 54.840 0.526 0.000 0.818 318 L CB 1.366 43.634 42.059 0.348 0.000 1.298 318 L HN 0.624 nan 8.230 nan 0.000 0.420 319 Y N 0.108 120.575 120.300 0.278 0.000 2.702 319 Y HA 0.606 5.153 4.550 -0.006 0.000 0.336 319 Y C -1.288 174.628 175.900 0.027 0.000 1.203 319 Y CA -1.200 56.934 58.100 0.057 0.000 1.072 319 Y CB 1.079 39.691 38.460 0.254 0.000 1.327 319 Y HN 0.668 nan 8.280 nan 0.000 0.456 320 H N -0.147 118.847 119.070 -0.126 0.000 2.960 320 H HA 0.773 5.325 4.556 -0.007 0.000 0.338 320 H C -1.817 173.487 175.328 -0.040 0.000 1.261 320 H CA -0.916 55.060 56.048 -0.121 0.000 1.136 320 H CB 3.091 32.805 29.762 -0.079 0.000 1.875 320 H HN 0.909 nan 8.280 nan 0.000 0.550 321 E N 1.316 121.678 120.200 0.271 0.000 2.292 321 E HA 0.534 4.880 4.350 -0.007 0.000 0.272 321 E C -1.723 174.930 176.600 0.088 0.000 0.881 321 E CA -1.029 55.476 56.400 0.175 0.000 0.754 321 E CB 2.984 32.784 29.700 0.167 0.000 1.201 321 E HN 0.382 nan 8.360 nan 0.000 0.425 322 V N 1.532 121.468 119.914 0.035 0.000 2.789 322 V HA 0.637 4.753 4.120 -0.007 0.000 0.311 322 V C -0.507 175.693 176.094 0.177 0.000 1.073 322 V CA -0.715 61.621 62.300 0.061 0.000 0.921 322 V CB 1.952 33.783 31.823 0.013 0.000 1.009 322 V HN 0.820 nan 8.190 nan 0.000 0.426 323 S N 1.362 117.201 115.700 0.232 0.000 2.564 323 S HA 0.881 5.347 4.470 -0.007 0.000 0.274 323 S C -0.741 173.725 174.600 -0.224 0.000 1.124 323 S CA -0.704 57.587 58.200 0.151 0.000 0.869 323 S CB 2.285 65.575 63.200 0.150 0.000 1.105 323 S HN 1.104 nan 8.310 nan 0.000 0.472 324 V N -0.267 119.423 119.914 -0.373 0.000 2.962 324 V HA 0.931 5.047 4.120 -0.007 0.000 0.313 324 V C -1.720 173.958 176.094 -0.694 0.000 1.099 324 V CA -0.982 60.952 62.300 -0.610 0.000 0.971 324 V CB 1.299 32.981 31.823 -0.235 0.000 1.028 324 V HN 0.774 nan 8.190 nan 0.000 0.430 325 F N -0.416 119.641 119.950 0.179 0.000 2.601 325 F HA 0.652 5.175 4.527 -0.007 0.000 0.309 325 F C -0.183 175.695 175.800 0.130 0.000 1.089 325 F CA -0.919 57.176 58.000 0.157 0.000 0.940 325 F CB 1.028 40.118 39.000 0.149 0.000 1.273 325 F HN 0.447 nan 8.300 nan 0.000 0.450 326 D N 0.813 121.386 120.400 0.289 0.000 2.400 326 D HA 0.270 4.906 4.640 -0.007 0.000 0.238 326 D C 1.140 177.561 176.300 0.203 0.000 1.157 326 D CA 0.447 54.569 54.000 0.204 0.000 0.889 326 D CB 1.148 42.039 40.800 0.152 0.000 1.199 326 D HN 0.699 nan 8.370 nan 0.000 0.436 327 A N 1.986 124.908 122.820 0.170 0.000 1.892 327 A HA -0.212 4.104 4.320 -0.007 0.000 0.218 327 A C 1.986 179.623 177.584 0.090 0.000 1.188 327 A CA 2.452 54.577 52.037 0.147 0.000 0.631 327 A CB -0.795 18.293 19.000 0.146 0.000 0.822 327 A HN 0.601 nan 8.150 nan 0.000 0.447 328 A N -1.074 121.792 122.820 0.075 0.000 2.121 328 A HA -0.033 4.282 4.320 -0.007 0.000 0.218 328 A C 1.168 178.756 177.584 0.007 0.000 1.154 328 A CA 1.415 53.474 52.037 0.036 0.000 0.679 328 A CB -0.256 18.766 19.000 0.037 0.000 0.795 328 A HN 0.408 nan 8.150 nan 0.000 0.458 329 D N 0.098 120.517 120.400 0.032 0.000 2.395 329 D HA 0.150 4.786 4.640 -0.007 0.000 0.226 329 D C -0.163 176.060 176.300 -0.129 0.000 1.146 329 D CA 0.344 54.344 54.000 0.001 0.000 0.830 329 D CB 0.234 41.099 40.800 0.108 0.000 0.958 329 D HN 0.595 nan 8.370 nan 0.000 0.501 330 Q N 0.578 120.269 119.800 -0.183 0.000 2.347 330 Q HA 0.618 4.954 4.340 -0.007 0.000 0.271 330 Q C -0.921 174.792 176.000 -0.478 0.000 1.064 330 Q CA -0.669 54.876 55.803 -0.429 0.000 0.800 330 Q CB 3.297 31.811 28.738 -0.373 0.000 1.304 330 Q HN 0.049 nan 8.270 nan 0.000 0.438 331 L N 2.117 122.935 121.223 -0.675 0.000 2.439 331 L HA 0.550 4.886 4.340 -0.007 0.000 0.270 331 L C -2.049 174.469 176.870 -0.587 0.000 0.972 331 L CA -0.652 53.901 54.840 -0.478 0.000 0.836 331 L CB 1.268 43.168 42.059 -0.264 0.000 1.255 331 L HN 0.639 nan 8.230 nan 0.000 0.404 332 Y N 3.234 123.496 120.300 -0.063 0.000 2.402 332 Y HA 0.482 5.028 4.550 -0.007 0.000 0.325 332 Y C -0.431 175.352 175.900 -0.195 0.000 1.009 332 Y CA -0.775 57.242 58.100 -0.138 0.000 1.278 332 Y CB 1.466 39.923 38.460 -0.004 0.000 1.105 332 Y HN 0.481 nan 8.280 nan 0.000 0.476 333 E N 3.006 123.092 120.200 -0.190 0.000 2.187 333 E HA 0.471 4.817 4.350 -0.007 0.000 0.268 333 E C -1.585 174.904 176.600 -0.184 0.000 0.896 333 E CA -1.033 55.351 56.400 -0.026 0.000 0.766 333 E CB 2.129 31.968 29.700 0.232 0.000 1.142 333 E HN 0.485 nan 8.360 nan 0.000 0.408 334 Y N 1.657 122.142 120.300 0.309 0.000 2.361 334 Y HA 0.439 4.986 4.550 -0.007 0.000 0.337 334 Y C -0.145 175.870 175.900 0.192 0.000 0.965 334 Y CA -0.777 57.487 58.100 0.272 0.000 1.091 334 Y CB 1.328 39.855 38.460 0.111 0.000 1.182 334 Y HN 0.333 nan 8.280 nan 0.000 0.450 335 I N 3.772 124.526 120.570 0.306 0.000 2.382 335 I HA 0.275 4.441 4.170 -0.007 0.000 0.286 335 I C -0.386 175.829 176.117 0.162 0.000 1.002 335 I CA -0.825 60.561 61.300 0.144 0.000 1.135 335 I CB 1.192 39.168 38.000 -0.040 0.000 1.288 335 I HN 0.698 nan 8.210 nan 0.000 0.448 336 N N 2.757 121.521 118.700 0.107 0.000 2.725 336 N HA -0.160 4.576 4.740 -0.007 0.000 0.249 336 N C -0.544 175.009 175.510 0.072 0.000 1.103 336 N CA 0.575 53.674 53.050 0.081 0.000 0.707 336 N CB -1.272 37.263 38.487 0.080 0.000 1.043 336 N HN 0.528 nan 8.380 nan 0.000 0.553 337 C N 0.554 119.887 119.300 0.054 0.000 2.382 337 C HA 0.376 4.832 4.460 -0.007 0.000 0.363 337 C C 1.169 176.033 174.990 -0.209 0.000 1.213 337 C CA -0.884 58.088 59.018 -0.077 0.000 2.363 337 C CB 0.355 28.064 27.740 -0.052 0.000 2.397 337 C HN 0.547 nan 8.230 nan 0.000 0.573 338 H N 0.398 119.275 119.070 -0.322 0.000 2.707 338 H HA 0.204 4.755 4.556 -0.007 0.000 0.359 338 H C -2.284 172.865 175.328 -0.299 0.000 1.113 338 H CA -1.627 54.202 56.048 -0.367 0.000 1.422 338 H CB -0.421 28.938 29.762 -0.671 0.000 1.443 338 H HN 0.301 nan 8.280 nan 0.000 0.591 339 P HA -0.113 nan 4.420 nan 0.000 0.221 339 P C 1.264 178.481 177.300 -0.139 0.000 1.141 339 P CA 2.122 65.151 63.100 -0.118 0.000 0.794 339 P CB 0.011 31.672 31.700 -0.066 0.000 0.764 340 G N -1.872 106.952 108.800 0.040 0.000 3.042 340 G HA2 -0.019 3.937 3.960 -0.007 0.000 0.212 340 G HA3 -0.019 3.937 3.960 -0.007 0.000 0.212 340 G C 0.189 174.962 174.900 -0.211 0.000 1.166 340 G CA 0.047 45.133 45.100 -0.024 0.000 0.767 340 G HN 0.176 nan 8.290 nan 0.000 0.546 341 T N 1.624 115.834 114.554 -0.572 0.000 2.752 341 T HA 0.450 4.796 4.350 -0.007 0.000 0.295 341 T C 1.485 175.774 174.700 -0.685 0.000 0.923 341 T CA 0.458 62.133 62.100 -0.707 0.000 1.112 341 T CB 0.945 69.298 68.868 -0.859 0.000 0.884 341 T HN 0.634 nan 8.240 nan 0.000 0.525 342 G N 4.114 112.620 108.800 -0.489 0.000 2.690 342 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.334 342 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.334 342 G C 1.017 175.619 174.900 -0.497 0.000 1.250 342 G CA 0.519 45.351 45.100 -0.447 0.000 0.994 342 G HN 0.577 nan 8.290 nan 0.000 0.549 343 M N 1.158 120.436 119.600 -0.537 0.000 2.619 343 M HA 0.301 4.777 4.480 -0.007 0.000 0.251 343 M C 2.549 178.544 176.300 -0.508 0.000 1.106 343 M CA 0.520 55.489 55.300 -0.551 0.000 1.086 343 M CB -1.122 31.130 32.600 -0.580 0.000 1.465 343 M HN 0.434 nan 8.290 nan 0.000 0.506 344 L N -0.983 119.837 121.223 -0.672 0.000 2.056 344 L HA -0.174 4.162 4.340 -0.007 0.000 0.207 344 L C 2.665 179.330 176.870 -0.342 0.000 1.078 344 L CA 1.014 55.539 54.840 -0.524 0.000 0.749 344 L CB -0.593 41.079 42.059 -0.645 0.000 0.901 344 L HN 0.285 nan 8.230 nan 0.000 0.433 345 R N 0.397 120.702 120.500 -0.326 0.000 2.080 345 R HA -0.196 4.140 4.340 -0.007 0.000 0.236 345 R C 1.290 177.483 176.300 -0.180 0.000 1.137 345 R CA 2.195 58.164 56.100 -0.219 0.000 0.943 345 R CB -0.042 30.141 30.300 -0.195 0.000 0.846 345 R HN 0.325 nan 8.270 nan 0.000 0.431 346 D N -0.399 119.878 120.400 -0.203 0.000 2.360 346 D HA 0.135 4.771 4.640 -0.007 0.000 0.210 346 D C -0.269 175.920 176.300 -0.185 0.000 1.047 346 D CA 0.295 54.203 54.000 -0.153 0.000 0.854 346 D CB 0.470 41.232 40.800 -0.064 0.000 0.936 346 D HN 0.268 nan 8.370 nan 0.000 0.514 347 A N 1.356 124.037 122.820 -0.231 0.000 2.524 347 A HA 0.285 4.601 4.320 -0.007 0.000 0.250 347 A C 0.693 178.217 177.584 -0.100 0.000 1.078 347 A CA -0.333 51.596 52.037 -0.181 0.000 0.761 347 A CB 0.089 18.986 19.000 -0.171 0.000 1.012 347 A HN 0.114 nan 8.150 nan 0.000 0.500 348 V N 3.298 123.176 119.914 -0.060 0.000 2.637 348 V HA 0.518 4.634 4.120 -0.007 0.000 0.296 348 V C 0.692 176.789 176.094 0.005 0.000 1.046 348 V CA 0.198 62.487 62.300 -0.017 0.000 1.066 348 V CB 0.245 32.075 31.823 0.012 0.000 0.968 348 V HN 1.211 nan 8.190 nan 0.000 0.483 349 T N 4.253 118.810 114.554 0.004 0.000 2.732 349 T HA 0.520 4.866 4.350 -0.007 0.000 0.287 349 T C 0.319 175.037 174.700 0.029 0.000 0.993 349 T CA -0.581 61.525 62.100 0.009 0.000 0.966 349 T CB 0.462 69.328 68.868 -0.002 0.000 1.047 349 T HN 0.727 nan 8.240 nan 0.000 0.527 350 I N 0.888 121.472 120.570 0.022 0.000 2.575 350 I HA 0.417 4.583 4.170 -0.007 0.000 0.285 350 I C 1.251 177.376 176.117 0.013 0.000 1.085 350 I CA -0.084 61.229 61.300 0.022 0.000 1.403 350 I CB 0.514 38.524 38.000 0.017 0.000 1.409 350 I HN 1.082 nan 8.210 nan 0.000 0.557 351 A N 3.580 126.401 122.820 0.002 0.000 2.930 351 A HA -0.169 4.147 4.320 -0.007 0.000 0.273 351 A C 1.041 178.619 177.584 -0.009 0.000 1.435 351 A CA 1.254 53.282 52.037 -0.016 0.000 0.780 351 A CB -1.974 17.019 19.000 -0.012 0.000 1.034 351 A HN 0.894 nan 8.150 nan 0.000 0.562 352 E N -0.372 119.835 120.200 0.012 0.000 2.110 352 E HA 0.066 4.412 4.350 -0.007 0.000 0.194 352 E C 1.148 177.781 176.600 0.054 0.000 0.944 352 E CA 0.306 56.731 56.400 0.042 0.000 0.899 352 E CB -0.134 29.609 29.700 0.072 0.000 0.907 352 E HN 1.043 nan 8.360 nan 0.000 0.473 353 H N 0.000 119.071 119.070 0.001 0.000 2.539 353 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 353 H CA 0.000 56.049 56.048 0.002 0.000 1.023 353 H CB 0.000 29.763 29.762 0.002 0.000 1.292 353 H HN 0.000 nan 8.280 nan 0.000 0.496