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 1vq5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 0.251 120.049 119.800 -0.003 0.000 2.474 2 Q HA -0.119 4.221 4.340 0.000 0.000 0.282 2 Q C -2.095 173.903 176.000 -0.003 0.000 1.323 2 Q CA 0.483 56.283 55.803 -0.004 0.000 0.820 2 Q CB -0.824 27.910 28.738 -0.007 0.000 0.914 2 Q HN 0.308 nan 8.270 nan 0.000 0.304 3 P HA 0.090 nan 4.420 nan 0.000 0.269 3 P C -0.077 177.223 177.300 -0.000 0.000 1.215 3 P CA 0.038 63.139 63.100 0.000 0.000 0.780 3 P CB 0.708 32.410 31.700 0.003 0.000 0.898 4 S N 1.636 117.336 115.700 0.001 0.000 2.624 4 S HA 0.519 4.989 4.470 0.000 0.000 0.263 4 S C 0.048 174.649 174.600 0.003 0.000 1.287 4 S CA -0.283 57.918 58.200 0.001 0.000 0.990 4 S CB 0.249 63.450 63.200 0.001 0.000 0.950 4 S HN 0.502 nan 8.310 nan 0.000 0.561 5 R N 1.385 121.888 120.500 0.004 0.000 2.979 5 R HA 0.217 4.557 4.340 0.000 0.000 0.245 5 R C -3.354 172.951 176.300 0.009 0.000 1.104 5 R CA -1.013 55.092 56.100 0.008 0.000 1.056 5 R CB 0.048 30.352 30.300 0.007 0.000 1.265 5 R HN 0.475 nan 8.270 nan 0.000 0.470 6 P HA 0.126 nan 4.420 nan 0.000 0.268 6 P C -0.719 176.594 177.300 0.021 0.000 1.208 6 P CA -0.279 62.833 63.100 0.019 0.000 0.777 6 P CB 0.416 32.132 31.700 0.027 0.000 0.875 7 R N 1.172 121.684 120.500 0.020 0.000 2.827 7 R HA 0.240 4.580 4.340 0.000 0.000 0.269 7 R C -0.159 176.169 176.300 0.046 0.000 1.048 7 R CA -0.078 56.031 56.100 0.015 0.000 1.173 7 R CB -0.127 30.172 30.300 -0.001 0.000 1.070 7 R HN 0.150 nan 8.270 nan 0.000 0.498 8 K N 1.620 122.047 120.400 0.046 0.000 2.316 8 K HA 0.343 4.663 4.320 0.000 0.000 0.289 8 K C 0.441 177.185 176.600 0.241 0.000 1.070 8 K CA 0.714 57.069 56.287 0.114 0.000 0.928 8 K CB 0.564 33.127 32.500 0.104 0.000 1.039 8 K HN 0.927 nan 8.250 nan 0.000 0.480 9 G N 1.621 110.573 108.800 0.254 0.000 2.814 9 G HA2 -0.235 3.725 3.960 0.000 0.000 0.677 9 G HA3 -0.235 3.725 3.960 0.000 0.000 0.677 9 G C -0.548 174.550 174.900 0.330 0.000 1.429 9 G CA -0.307 45.001 45.100 0.347 0.000 0.868 9 G HN 0.591 nan 8.290 nan 0.000 0.553 10 S N -0.844 115.051 115.700 0.326 0.000 2.525 10 S HA 0.598 5.068 4.470 0.000 0.000 0.290 10 S C 1.046 175.882 174.600 0.393 0.000 1.152 10 S CA -0.830 57.562 58.200 0.321 0.000 1.072 10 S CB 1.116 64.541 63.200 0.376 0.000 1.027 10 S HN 0.934 nan 8.310 nan 0.000 0.500 11 L N 4.829 126.204 121.223 0.253 0.000 2.629 11 L HA 0.313 4.653 4.340 0.000 0.000 0.230 11 L C 1.996 178.939 176.870 0.121 0.000 1.151 11 L CA 0.740 55.704 54.840 0.206 0.000 0.924 11 L CB -0.981 41.138 42.059 0.100 0.000 1.137 11 L HN 0.946 nan 8.230 nan 0.000 0.457 12 G N -1.781 107.073 108.800 0.090 0.000 2.777 12 G HA2 -0.086 3.874 3.960 0.000 0.000 0.211 12 G HA3 -0.086 3.874 3.960 0.000 0.000 0.211 12 G C 0.590 175.260 174.900 -0.384 0.000 1.149 12 G CA 0.009 44.996 45.100 -0.188 0.000 0.785 12 G HN 0.276 nan 8.290 nan 0.000 0.536 13 F N 1.240 121.172 119.950 -0.029 0.000 2.928 13 F HA 0.549 5.076 4.527 0.000 0.000 0.337 13 F C 0.984 176.716 175.800 -0.112 0.000 1.259 13 F CA -1.001 56.945 58.000 -0.089 0.000 1.267 13 F CB 0.953 39.863 39.000 -0.151 0.000 0.986 13 F HN 0.101 nan 8.300 nan 0.000 0.507 14 G N 0.022 108.869 108.800 0.079 0.000 3.015 14 G HA2 0.651 4.611 3.960 0.000 0.000 0.281 14 G HA3 0.651 4.611 3.960 0.000 0.000 0.281 14 G C -2.493 172.437 174.900 0.050 0.000 1.386 14 G CA -1.282 43.858 45.100 0.066 0.000 0.959 14 G HN -0.033 nan 8.290 nan 0.000 0.522 15 P HA 0.286 nan 4.420 nan 0.000 0.269 15 P C -0.521 176.821 177.300 0.070 0.000 1.209 15 P CA -0.420 62.736 63.100 0.093 0.000 0.776 15 P CB 1.104 32.859 31.700 0.091 0.000 0.876 16 R N 1.645 122.185 120.500 0.067 0.000 4.559 16 R HA 0.060 4.400 4.340 0.000 0.000 0.177 16 R C 0.801 177.238 176.300 0.229 0.000 1.875 16 R CA 0.168 56.256 56.100 -0.021 0.000 1.509 16 R CB -0.680 29.567 30.300 -0.089 0.000 1.395 16 R HN 0.478 nan 8.270 nan 0.000 0.830 17 K N -0.567 119.982 120.400 0.248 0.000 2.258 17 K HA 0.456 4.776 4.320 0.000 0.000 0.236 17 K C -0.476 176.263 176.600 0.232 0.000 1.008 17 K CA -1.029 55.389 56.287 0.219 0.000 0.869 17 K CB 1.431 34.013 32.500 0.137 0.000 1.171 17 K HN -0.025 nan 8.250 nan 0.000 0.447 18 R N 0.856 121.434 120.500 0.130 0.000 2.570 18 R HA 0.004 4.344 4.340 0.000 0.000 0.277 18 R C 0.168 176.567 176.300 0.165 0.000 1.039 18 R CA 0.039 56.227 56.100 0.148 0.000 1.065 18 R CB 0.694 31.067 30.300 0.122 0.000 0.964 18 R HN 0.628 nan 8.270 nan 0.000 0.428 19 S N 0.994 116.781 115.700 0.144 0.000 2.562 19 S HA -0.029 4.441 4.470 0.000 0.000 0.281 19 S C 1.138 175.785 174.600 0.079 0.000 1.333 19 S CA -0.290 57.915 58.200 0.008 0.000 1.052 19 S CB 1.039 64.075 63.200 -0.274 0.000 0.884 19 S HN 0.608 nan 8.310 nan 0.000 0.506 20 T N 3.476 118.052 114.554 0.038 0.000 2.985 20 T HA 0.113 4.463 4.350 0.000 0.000 0.266 20 T C 0.089 174.812 174.700 0.039 0.000 1.076 20 T CA 0.735 62.864 62.100 0.048 0.000 1.135 20 T CB 0.012 68.900 68.868 0.033 0.000 0.890 20 T HN 0.539 nan 8.240 nan 0.000 0.480 21 S N 0.333 116.031 115.700 -0.004 0.000 2.538 21 S HA 0.316 4.786 4.470 0.000 0.000 0.288 21 S C 0.458 175.017 174.600 -0.069 0.000 1.108 21 S CA -0.766 57.427 58.200 -0.012 0.000 0.971 21 S CB 2.577 65.764 63.200 -0.022 0.000 1.041 21 S HN 0.316 nan 8.310 nan 0.000 0.483 22 E N 1.701 121.886 120.200 -0.025 0.000 2.427 22 E HA 0.002 4.352 4.350 0.000 0.000 0.196 22 E C -0.220 176.317 176.600 -0.104 0.000 1.028 22 E CA 0.578 56.932 56.400 -0.077 0.000 0.864 22 E CB 0.321 30.060 29.700 0.065 0.000 0.813 22 E HN 0.501 nan 8.360 nan 0.000 0.514 23 T N 3.181 117.690 114.554 -0.074 0.000 2.744 23 T HA 0.273 4.623 4.350 0.000 0.000 0.291 23 T C -2.524 172.093 174.700 -0.139 0.000 0.957 23 T CA -1.583 60.461 62.100 -0.093 0.000 1.002 23 T CB 1.534 70.381 68.868 -0.035 0.000 0.919 23 T HN 0.027 nan 8.240 nan 0.000 0.468 24 P HA 0.189 nan 4.420 nan 0.000 0.268 24 P C -0.488 176.635 177.300 -0.296 0.000 1.208 24 P CA -0.399 62.520 63.100 -0.301 0.000 0.777 24 P CB 0.513 31.952 31.700 -0.435 0.000 0.875 25 R N 2.495 122.813 120.500 -0.302 0.000 2.467 25 R HA 0.338 4.678 4.340 0.000 0.000 0.299 25 R C -0.490 175.653 176.300 -0.261 0.000 1.120 25 R CA -0.600 55.379 56.100 -0.203 0.000 0.940 25 R CB -0.139 30.118 30.300 -0.072 0.000 1.161 25 R HN 0.435 nan 8.270 nan 0.000 0.506 26 F N 1.872 121.674 119.950 -0.248 0.000 2.595 26 F HA -0.074 4.453 4.527 0.000 0.000 0.359 26 F C 1.867 177.408 175.800 -0.432 0.000 1.147 26 F CA 0.634 58.365 58.000 -0.447 0.000 1.341 26 F CB 0.614 39.077 39.000 -0.896 0.000 1.104 26 F HN 0.547 nan 8.300 nan 0.000 0.603 27 N N -1.018 117.587 118.700 -0.157 0.000 2.177 27 N HA 0.198 4.938 4.740 0.000 0.000 0.218 27 N C -0.694 174.695 175.510 -0.201 0.000 1.182 27 N CA -0.247 52.714 53.050 -0.148 0.000 0.882 27 N CB 0.664 39.102 38.487 -0.081 0.000 1.052 27 N HN 0.299 nan 8.380 nan 0.000 0.519 28 S N -0.072 115.416 115.700 -0.354 0.000 2.536 28 S HA 0.432 4.903 4.470 0.000 0.000 0.271 28 S C -1.930 172.369 174.600 -0.501 0.000 1.134 28 S CA -0.703 57.320 58.200 -0.294 0.000 0.897 28 S CB 1.015 64.130 63.200 -0.142 0.000 1.094 28 S HN 0.324 nan 8.310 nan 0.000 0.473 29 W N 1.993 123.264 121.300 -0.049 0.000 2.844 29 W HA 0.517 5.177 4.660 0.000 0.000 0.340 29 W C -2.444 174.031 176.519 -0.074 0.000 1.093 29 W CA -1.941 55.351 57.345 -0.089 0.000 1.212 29 W CB 0.328 29.750 29.460 -0.063 0.000 1.422 29 W HN 0.440 nan 8.180 nan 0.000 0.515 30 P HA -0.014 nan 4.420 nan 0.000 0.272 30 P C -0.156 177.186 177.300 0.070 0.000 1.243 30 P CA -0.026 63.124 63.100 0.084 0.000 0.803 30 P CB 0.391 32.125 31.700 0.056 0.000 0.974 31 S N -0.655 115.064 115.700 0.033 0.000 2.616 31 S HA 0.254 4.724 4.470 0.000 0.000 0.277 31 S C -0.360 174.239 174.600 -0.002 0.000 1.234 31 S CA -0.869 57.342 58.200 0.018 0.000 1.028 31 S CB 0.431 63.636 63.200 0.009 0.000 0.988 31 S HN 0.256 nan 8.310 nan 0.000 0.522 32 D N 2.274 122.668 120.400 -0.010 0.000 2.358 32 D HA 0.270 4.910 4.640 0.000 0.000 0.258 32 D C 0.058 176.341 176.300 -0.028 0.000 1.223 32 D CA 0.290 54.274 54.000 -0.026 0.000 0.886 32 D CB 0.751 41.533 40.800 -0.029 0.000 1.120 32 D HN 0.564 nan 8.370 nan 0.000 0.482 33 D N 1.068 121.445 120.400 -0.038 0.000 3.268 33 D HA 0.146 4.786 4.640 0.000 0.000 0.173 33 D C 1.392 177.663 176.300 -0.049 0.000 1.219 33 D CA -0.260 53.718 54.000 -0.037 0.000 1.514 33 D CB 0.166 40.946 40.800 -0.033 0.000 1.174 33 D HN 0.360 nan 8.370 nan 0.000 0.170 34 G N 0.695 109.461 108.800 -0.056 0.000 2.355 34 G HA2 -0.067 3.893 3.960 0.000 0.000 0.175 34 G HA3 -0.067 3.893 3.960 0.000 0.000 0.175 34 G C 0.192 175.041 174.900 -0.086 0.000 1.624 34 G CA 0.178 45.237 45.100 -0.067 0.000 1.021 34 G HN 0.281 nan 8.290 nan 0.000 0.465 35 Q N 0.673 120.408 119.800 -0.109 0.000 2.306 35 Q HA 0.287 4.627 4.340 0.000 0.000 0.241 35 Q C -2.282 173.605 176.000 -0.190 0.000 0.948 35 Q CA -1.575 54.138 55.803 -0.150 0.000 0.886 35 Q CB 0.875 29.511 28.738 -0.169 0.000 1.227 35 Q HN 0.183 nan 8.270 nan 0.000 0.457 36 P HA 0.038 nan 4.420 nan 0.000 0.266 36 P C -0.630 176.503 177.300 -0.279 0.000 1.186 36 P CA 0.392 63.352 63.100 -0.234 0.000 0.767 36 P CB 0.438 31.981 31.700 -0.261 0.000 0.820 37 G N 0.250 109.028 108.800 -0.035 0.000 2.442 37 G HA2 0.325 4.285 3.960 0.000 0.000 0.296 37 G HA3 0.325 4.285 3.960 0.000 0.000 0.296 37 G C -1.417 173.476 174.900 -0.012 0.000 1.564 37 G CA -0.631 44.493 45.100 0.040 0.000 0.828 37 G HN 0.333 nan 8.290 nan 0.000 0.571 38 V N 1.176 121.073 119.914 -0.027 0.000 2.529 38 V HA 0.112 4.232 4.120 0.000 0.000 0.292 38 V C 0.954 177.014 176.094 -0.056 0.000 1.028 38 V CA 0.491 62.743 62.300 -0.080 0.000 1.074 38 V CB 1.236 33.001 31.823 -0.097 0.000 0.958 38 V HN 0.751 nan 8.190 nan 0.000 0.481 39 Q N 3.448 123.200 119.800 -0.080 0.000 2.412 39 Q HA 0.451 4.791 4.340 0.000 0.000 0.298 39 Q C 0.591 176.718 176.000 0.211 0.000 0.938 39 Q CA 0.039 55.842 55.803 -0.000 0.000 0.968 39 Q CB 0.732 29.457 28.738 -0.021 0.000 1.187 39 Q HN 0.971 nan 8.270 nan 0.000 0.421 40 G N 0.205 109.188 108.800 0.305 0.000 2.387 40 G HA2 0.462 4.422 3.960 0.000 0.000 0.294 40 G HA3 0.462 4.422 3.960 0.000 0.000 0.294 40 G C -2.191 173.126 174.900 0.694 0.000 1.509 40 G CA -0.570 44.865 45.100 0.558 0.000 0.806 40 G HN 0.090 nan 8.290 nan 0.000 0.546 41 F N -0.274 119.990 119.950 0.523 0.000 2.741 41 F HA 0.820 5.347 4.527 0.000 0.000 0.311 41 F C -0.412 175.652 175.800 0.440 0.000 1.149 41 F CA 0.115 58.360 58.000 0.408 0.000 0.930 41 F CB 1.708 40.914 39.000 0.344 0.000 1.312 41 F HN 1.198 nan 8.300 nan 0.000 0.450 42 A N 0.909 123.610 122.820 -0.199 0.000 2.483 42 A HA 1.035 5.355 4.320 0.000 0.000 0.286 42 A C -0.684 176.857 177.584 -0.071 0.000 1.207 42 A CA -0.308 51.697 52.037 -0.053 0.000 0.764 42 A CB 1.501 20.376 19.000 -0.208 0.000 1.341 42 A HN 1.760 nan 8.150 nan 0.000 0.428 43 G N -2.025 106.705 108.800 -0.116 0.000 2.488 43 G HA2 0.535 4.495 3.960 0.000 0.000 0.301 43 G HA3 0.535 4.495 3.960 0.000 0.000 0.301 43 G C -2.304 172.385 174.900 -0.351 0.000 1.339 43 G CA -0.461 44.609 45.100 -0.049 0.000 0.803 43 G HN 0.668 nan 8.290 nan 0.000 0.482 44 Y N 0.536 120.885 120.300 0.083 0.000 2.331 44 Y HA 0.529 5.079 4.550 0.000 0.000 0.334 44 Y C 0.610 176.495 175.900 -0.026 0.000 0.960 44 Y CA -0.813 57.317 58.100 0.051 0.000 1.130 44 Y CB 2.240 40.771 38.460 0.120 0.000 1.164 44 Y HN 0.566 nan 8.280 nan 0.000 0.458 45 K N 1.762 122.170 120.400 0.013 0.000 2.489 45 K HA 0.341 4.661 4.320 0.000 0.000 0.278 45 K C 0.281 176.642 176.600 -0.400 0.000 1.000 45 K CA 0.761 56.960 56.287 -0.148 0.000 1.012 45 K CB 0.607 33.029 32.500 -0.130 0.000 0.903 45 K HN 0.917 nan 8.250 nan 0.000 0.485 46 A N 3.390 125.797 122.820 -0.690 0.000 1.997 46 A HA 0.432 4.752 4.320 0.000 0.000 0.198 46 A C 0.682 177.590 177.584 -1.126 0.000 1.449 46 A CA 0.876 52.055 52.037 -1.430 0.000 0.908 46 A CB 0.380 18.553 19.000 -1.378 0.000 0.984 46 A HN 0.901 nan 8.150 nan 0.000 0.487 47 G N -1.495 106.758 108.800 -0.913 0.000 2.360 47 G HA2 0.452 4.412 3.960 0.000 0.000 0.276 47 G HA3 0.452 4.412 3.960 0.000 0.000 0.276 47 G C -1.430 173.215 174.900 -0.426 0.000 1.256 47 G CA -0.400 44.298 45.100 -0.670 0.000 0.890 47 G HN 0.232 nan 8.290 nan 0.000 0.486 48 M N 0.475 119.990 119.600 -0.143 0.000 2.484 48 M HA 0.673 5.153 4.480 0.000 0.000 0.289 48 M C -0.567 175.824 176.300 0.152 0.000 1.206 48 M CA -0.653 54.644 55.300 -0.003 0.000 0.892 48 M CB 2.911 35.513 32.600 0.003 0.000 1.712 48 M HN 0.971 nan 8.290 nan 0.000 0.462 49 T N -2.335 112.293 114.554 0.122 0.000 2.739 49 T HA 0.583 4.933 4.350 0.000 0.000 0.303 49 T C -1.294 173.489 174.700 0.139 0.000 1.389 49 T CA -1.086 61.099 62.100 0.142 0.000 1.001 49 T CB 1.459 70.355 68.868 0.046 0.000 1.436 49 T HN 0.765 nan 8.240 nan 0.000 0.500 50 H N -0.824 118.238 119.070 -0.014 0.000 2.573 50 H HA 0.842 5.398 4.556 0.000 0.000 0.351 50 H C -1.314 173.982 175.328 -0.053 0.000 1.163 50 H CA -1.401 54.639 56.048 -0.013 0.000 1.205 50 H CB 1.515 31.285 29.762 0.013 0.000 1.605 50 H HN 0.610 nan 8.280 nan 0.000 0.525 51 V N 3.063 122.976 119.914 -0.001 0.000 2.525 51 V HA 0.276 4.396 4.120 0.000 0.000 0.299 51 V C -0.756 175.360 176.094 0.036 0.000 1.034 51 V CA -0.719 61.536 62.300 -0.075 0.000 0.863 51 V CB 1.482 33.271 31.823 -0.057 0.000 0.999 51 V HN 0.670 nan 8.190 nan 0.000 0.423 52 V N 8.120 128.079 119.914 0.075 0.000 2.555 52 V HA 0.379 4.499 4.120 0.000 0.000 0.286 52 V C 0.042 176.189 176.094 0.087 0.000 1.044 52 V CA 0.065 62.439 62.300 0.124 0.000 1.026 52 V CB 0.958 32.893 31.823 0.186 0.000 0.981 52 V HN 0.688 nan 8.190 nan 0.000 0.480 53 L N 4.687 125.953 121.223 0.072 0.000 2.283 53 L HA 0.631 4.971 4.340 0.000 0.000 0.259 53 L C -0.251 176.648 176.870 0.049 0.000 1.027 53 L CA -0.556 54.316 54.840 0.054 0.000 0.828 53 L CB 2.070 44.156 42.059 0.044 0.000 1.380 53 L HN 0.341 nan 8.230 nan 0.000 0.425 54 V N 1.417 121.355 119.914 0.039 0.000 2.383 54 V HA 0.292 4.412 4.120 0.000 0.000 0.275 54 V C 0.292 176.405 176.094 0.031 0.000 1.036 54 V CA -0.933 61.387 62.300 0.034 0.000 0.889 54 V CB 1.144 32.983 31.823 0.028 0.000 0.985 54 V HN 0.712 nan 8.190 nan 0.000 0.459 55 N N 4.010 122.730 118.700 0.032 0.000 2.315 55 N HA -0.115 4.625 4.740 0.000 0.000 0.270 55 N C 0.751 176.279 175.510 0.029 0.000 1.329 55 N CA 0.502 53.571 53.050 0.032 0.000 0.860 55 N CB 0.673 39.179 38.487 0.031 0.000 1.095 55 N HN 0.831 nan 8.380 nan 0.000 0.487 56 D N 2.821 123.239 120.400 0.030 0.000 2.216 56 D HA -0.096 4.544 4.640 0.000 0.000 0.208 56 D C -0.126 176.193 176.300 0.032 0.000 0.960 56 D CA 0.297 54.313 54.000 0.027 0.000 0.861 56 D CB 0.172 40.986 40.800 0.023 0.000 0.985 56 D HN 0.682 nan 8.370 nan 0.000 0.493 57 E N 1.911 122.135 120.200 0.040 0.000 2.606 57 E HA -0.058 4.292 4.350 0.000 0.000 0.248 57 E C -1.494 175.126 176.600 0.033 0.000 1.005 57 E CA -1.041 55.385 56.400 0.043 0.000 0.946 57 E CB 1.176 30.905 29.700 0.048 0.000 0.928 57 E HN 0.156 nan 8.360 nan 0.000 0.494 58 P HA -0.159 nan 4.420 nan 0.000 0.220 58 P C 0.134 177.447 177.300 0.021 0.000 1.148 58 P CA 1.091 64.205 63.100 0.024 0.000 0.803 58 P CB 0.312 32.026 31.700 0.023 0.000 0.782 59 N N -0.497 118.217 118.700 0.024 0.000 2.322 59 N HA 0.016 4.756 4.740 0.000 0.000 0.194 59 N C 0.485 176.007 175.510 0.020 0.000 1.126 59 N CA 0.247 53.309 53.050 0.020 0.000 0.845 59 N CB 0.228 38.727 38.487 0.020 0.000 0.976 59 N HN 0.095 nan 8.380 nan 0.000 0.475 60 S N 1.406 117.120 115.700 0.023 0.000 2.499 60 S HA 0.324 4.794 4.470 0.000 0.000 0.279 60 S C -1.744 172.867 174.600 0.019 0.000 1.219 60 S CA -1.469 56.744 58.200 0.022 0.000 1.062 60 S CB 1.532 64.749 63.200 0.027 0.000 0.978 60 S HN -0.120 nan 8.310 nan 0.000 0.489 61 P HA 0.025 nan 4.420 nan 0.000 0.226 61 P C 0.497 177.807 177.300 0.016 0.000 1.146 61 P CA 0.856 63.965 63.100 0.015 0.000 0.773 61 P CB 0.111 31.820 31.700 0.014 0.000 0.772 62 R N -0.514 119.998 120.500 0.019 0.000 2.397 62 R HA 0.088 4.428 4.340 0.000 0.000 0.241 62 R C 0.521 176.834 176.300 0.022 0.000 0.914 62 R CA -0.198 55.914 56.100 0.020 0.000 1.071 62 R CB -0.023 30.290 30.300 0.023 0.000 1.116 62 R HN 0.313 nan 8.270 nan 0.000 0.524 63 E N 0.867 121.080 120.200 0.021 0.000 2.729 63 E HA -0.083 4.267 4.350 0.000 0.000 0.246 63 E C 0.672 177.284 176.600 0.019 0.000 0.984 63 E CA 1.052 57.465 56.400 0.022 0.000 0.951 63 E CB 0.084 29.796 29.700 0.020 0.000 0.914 63 E HN 0.375 nan 8.360 nan 0.000 0.509 64 G N 3.666 112.479 108.800 0.021 0.000 2.218 64 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 64 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 64 G C 0.229 175.142 174.900 0.020 0.000 0.994 64 G CA 0.120 45.231 45.100 0.019 0.000 0.637 64 G HN 0.515 nan 8.290 nan 0.000 0.505 65 M N 0.869 120.483 119.600 0.023 0.000 2.371 65 M HA 0.462 4.942 4.480 0.000 0.000 0.301 65 M C 0.433 176.751 176.300 0.030 0.000 1.173 65 M CA -0.728 54.586 55.300 0.024 0.000 1.020 65 M CB 0.627 33.241 32.600 0.023 0.000 1.490 65 M HN 0.003 nan 8.290 nan 0.000 0.485 66 E N 1.848 122.067 120.200 0.032 0.000 2.404 66 E HA 0.112 4.462 4.350 0.000 0.000 0.261 66 E C -0.890 175.738 176.600 0.046 0.000 1.074 66 E CA 0.376 56.801 56.400 0.042 0.000 0.917 66 E CB 0.731 30.455 29.700 0.041 0.000 0.965 66 E HN 0.479 nan 8.360 nan 0.000 0.433 67 E N 0.649 120.884 120.200 0.058 0.000 2.522 67 E HA 0.120 4.470 4.350 0.000 0.000 0.315 67 E C -1.484 175.161 176.600 0.076 0.000 0.917 67 E CA -0.214 56.221 56.400 0.059 0.000 0.796 67 E CB 1.007 30.737 29.700 0.050 0.000 1.323 67 E HN 0.251 nan 8.360 nan 0.000 0.397 68 T N 2.367 116.972 114.554 0.085 0.000 2.870 68 T HA 0.318 4.668 4.350 0.000 0.000 0.300 68 T C -0.333 174.424 174.700 0.094 0.000 0.989 68 T CA -0.162 62.008 62.100 0.115 0.000 1.139 68 T CB 0.868 69.806 68.868 0.118 0.000 0.920 68 T HN 0.164 nan 8.240 nan 0.000 0.537 69 V N 6.574 126.553 119.914 0.109 0.000 2.638 69 V HA 0.378 4.498 4.120 0.000 0.000 0.306 69 V C -2.416 173.738 176.094 0.100 0.000 1.052 69 V CA -2.217 60.134 62.300 0.085 0.000 0.885 69 V CB 2.196 34.060 31.823 0.067 0.000 0.999 69 V HN 0.659 nan 8.190 nan 0.000 0.424 70 P HA 0.404 nan 4.420 nan 0.000 0.275 70 P C -1.144 176.191 177.300 0.058 0.000 1.227 70 P CA -0.110 63.036 63.100 0.076 0.000 0.781 70 P CB 1.025 32.751 31.700 0.044 0.000 0.906 71 V N 2.844 122.789 119.914 0.051 0.000 2.841 71 V HA 0.365 4.485 4.120 0.000 0.000 0.310 71 V C -0.212 175.881 176.094 -0.002 0.000 1.090 71 V CA -0.412 61.904 62.300 0.027 0.000 0.930 71 V CB 2.578 34.413 31.823 0.021 0.000 1.014 71 V HN 0.403 nan 8.190 nan 0.000 0.425 72 T N 3.611 118.155 114.554 -0.018 0.000 2.749 72 T HA 0.461 4.811 4.350 0.000 0.000 0.287 72 T C -0.211 174.436 174.700 -0.087 0.000 0.970 72 T CA -0.256 61.802 62.100 -0.070 0.000 0.980 72 T CB 1.257 70.088 68.868 -0.062 0.000 0.924 72 T HN 0.376 nan 8.240 nan 0.000 0.456 73 V N 5.885 125.682 119.914 -0.194 0.000 2.488 73 V HA 0.390 4.510 4.120 0.000 0.000 0.277 73 V C 0.172 176.142 176.094 -0.207 0.000 1.046 73 V CA -0.310 61.865 62.300 -0.208 0.000 0.986 73 V CB 0.447 32.054 31.823 -0.359 0.000 0.989 73 V HN 0.763 nan 8.190 nan 0.000 0.475 74 I N 4.061 124.612 120.570 -0.033 0.000 2.478 74 I HA 0.353 4.523 4.170 0.000 0.000 0.287 74 I C 0.076 176.273 176.117 0.134 0.000 1.042 74 I CA -0.528 60.792 61.300 0.034 0.000 1.067 74 I CB 2.072 40.174 38.000 0.171 0.000 1.233 74 I HN 0.584 nan 8.210 nan 0.000 0.431 75 E N 4.859 125.150 120.200 0.151 0.000 2.166 75 E HA 0.134 4.484 4.350 0.000 0.000 0.279 75 E C -0.093 176.663 176.600 0.261 0.000 1.095 75 E CA -0.018 56.523 56.400 0.236 0.000 0.888 75 E CB 0.745 30.610 29.700 0.275 0.000 1.041 75 E HN 0.555 nan 8.360 nan 0.000 0.414 76 T N 0.744 115.439 114.554 0.235 0.000 3.350 76 T HA 0.309 4.659 4.350 0.000 0.000 0.246 76 T C -2.479 172.400 174.700 0.297 0.000 1.284 76 T CA -2.026 60.236 62.100 0.270 0.000 1.329 76 T CB 0.188 69.196 68.868 0.234 0.000 1.033 76 T HN 0.098 nan 8.240 nan 0.000 0.632 77 P HA 0.230 nan 4.420 nan 0.000 0.272 77 P C -2.457 174.974 177.300 0.219 0.000 1.248 77 P CA -1.051 62.152 63.100 0.172 0.000 0.799 77 P CB -0.386 31.391 31.700 0.127 0.000 0.997 78 P HA 0.176 nan 4.420 nan 0.000 0.270 78 P C -0.297 176.977 177.300 -0.043 0.000 1.223 78 P CA 0.590 63.775 63.100 0.142 0.000 0.785 78 P CB 0.385 32.101 31.700 0.026 0.000 0.923 79 M N 1.272 120.744 119.600 -0.213 0.000 2.821 79 M HA 0.538 5.018 4.480 0.000 0.000 0.294 79 M C -0.080 175.972 176.300 -0.414 0.000 1.195 79 M CA -0.648 54.394 55.300 -0.430 0.000 0.784 79 M CB 1.893 34.138 32.600 -0.591 0.000 1.755 79 M HN 0.076 nan 8.290 nan 0.000 0.477 80 R N 0.231 120.536 120.500 -0.326 0.000 2.631 80 R HA 0.468 4.808 4.340 0.000 0.000 0.289 80 R C -1.343 175.000 176.300 0.072 0.000 1.303 80 R CA -0.470 55.583 56.100 -0.079 0.000 0.989 80 R CB 1.649 31.856 30.300 -0.155 0.000 1.208 80 R HN 0.786 nan 8.270 nan 0.000 0.461 81 A N 2.450 125.405 122.820 0.226 0.000 2.515 81 A HA 0.177 4.497 4.320 0.000 0.000 0.263 81 A C 0.941 178.525 177.584 -0.001 0.000 1.096 81 A CA -0.122 51.946 52.037 0.051 0.000 0.769 81 A CB 0.349 19.286 19.000 -0.105 0.000 1.040 81 A HN 0.557 nan 8.150 nan 0.000 0.505 82 V N 1.731 121.635 119.914 -0.017 0.000 3.660 82 V HA 0.441 4.561 4.120 0.000 0.000 0.276 82 V C 0.974 176.853 176.094 -0.358 0.000 1.317 82 V CA 1.320 63.602 62.300 -0.029 0.000 1.097 82 V CB -0.943 31.025 31.823 0.242 0.000 0.863 82 V HN 1.190 nan 8.190 nan 0.000 0.438 83 A N 0.060 122.574 122.820 -0.510 0.000 2.601 83 A HA 0.710 5.030 4.320 0.000 0.000 0.291 83 A C -2.031 175.284 177.584 -0.448 0.000 1.075 83 A CA -0.322 51.267 52.037 -0.747 0.000 0.671 83 A CB 1.732 19.685 19.000 -1.746 0.000 1.277 83 A HN -0.011 nan 8.150 nan 0.000 0.417 84 L N 1.643 122.646 121.223 -0.366 0.000 2.345 84 L HA 0.578 4.918 4.340 0.000 0.000 0.274 84 L C -0.078 176.678 176.870 -0.191 0.000 0.999 84 L CA -0.269 54.435 54.840 -0.226 0.000 0.849 84 L CB 0.903 42.865 42.059 -0.162 0.000 1.220 84 L HN 0.978 nan 8.230 nan 0.000 0.422 85 R N 4.078 124.471 120.500 -0.177 0.000 2.457 85 R HA 0.772 5.112 4.340 0.000 0.000 0.284 85 R C -0.986 175.209 176.300 -0.176 0.000 1.024 85 R CA -0.191 55.798 56.100 -0.185 0.000 1.025 85 R CB 1.464 31.638 30.300 -0.210 0.000 1.063 85 R HN 0.768 nan 8.270 nan 0.000 0.493 86 A N 3.962 126.650 122.820 -0.220 0.000 2.359 86 A HA 0.471 4.791 4.320 0.000 0.000 0.303 86 A C -1.720 175.742 177.584 -0.205 0.000 1.066 86 A CA -0.620 51.337 52.037 -0.133 0.000 0.730 86 A CB 0.760 19.730 19.000 -0.051 0.000 1.211 86 A HN 0.708 nan 8.150 nan 0.000 0.439 87 Y N 0.715 121.023 120.300 0.013 0.000 2.488 87 Y HA 0.535 5.085 4.550 0.000 0.000 0.325 87 Y C 0.785 176.705 175.900 0.033 0.000 1.204 87 Y CA -0.291 57.827 58.100 0.030 0.000 1.229 87 Y CB 1.474 39.954 38.460 0.034 0.000 1.274 87 Y HN 0.789 nan 8.280 nan 0.000 0.493 88 E N -0.129 120.200 120.200 0.214 0.000 2.288 88 E HA 0.367 4.717 4.350 0.000 0.000 0.268 88 E C -1.796 174.885 176.600 0.134 0.000 0.885 88 E CA -1.128 55.356 56.400 0.139 0.000 0.767 88 E CB 1.626 31.389 29.700 0.104 0.000 1.220 88 E HN 0.359 nan 8.360 nan 0.000 0.427 89 D N 2.516 122.975 120.400 0.099 0.000 2.312 89 D HA 0.211 4.851 4.640 0.000 0.000 0.252 89 D C -0.198 176.148 176.300 0.078 0.000 1.150 89 D CA 0.266 54.313 54.000 0.079 0.000 0.870 89 D CB 1.575 42.407 40.800 0.054 0.000 1.153 89 D HN 0.610 nan 8.370 nan 0.000 0.457 90 T N -1.358 113.247 114.554 0.084 0.000 2.865 90 T HA 0.470 4.820 4.350 0.000 0.000 0.294 90 T C -2.364 172.344 174.700 0.013 0.000 1.119 90 T CA -1.774 60.381 62.100 0.093 0.000 1.007 90 T CB 1.809 70.794 68.868 0.194 0.000 1.225 90 T HN -0.152 nan 8.240 nan 0.000 0.515 91 P HA 0.140 nan 4.420 nan 0.000 0.236 91 P C -0.496 176.402 177.300 -0.671 0.000 1.172 91 P CA 0.668 63.522 63.100 -0.409 0.000 0.759 91 P CB -0.331 31.035 31.700 -0.557 0.000 0.843 92 Y N -1.745 118.573 120.300 0.030 0.000 2.715 92 Y HA 0.486 5.036 4.550 0.000 0.000 0.255 92 Y C 1.446 177.366 175.900 0.033 0.000 1.139 92 Y CA -0.113 58.005 58.100 0.030 0.000 1.151 92 Y CB 0.240 38.720 38.460 0.033 0.000 1.201 92 Y HN -0.063 nan 8.280 nan 0.000 0.556 93 G N 0.654 109.515 108.800 0.103 0.000 2.627 93 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 93 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 93 G C -0.816 174.144 174.900 0.100 0.000 1.331 93 G CA -1.079 44.070 45.100 0.081 0.000 0.891 93 G HN 0.154 nan 8.290 nan 0.000 0.539 94 Q N 0.229 120.073 119.800 0.073 0.000 2.288 94 Q HA 0.585 4.925 4.340 0.000 0.000 0.254 94 Q C 0.335 176.455 176.000 0.200 0.000 0.932 94 Q CA 0.119 55.981 55.803 0.099 0.000 0.902 94 Q CB 1.132 29.842 28.738 -0.046 0.000 1.203 94 Q HN 0.494 nan 8.270 nan 0.000 0.415 95 R N 2.561 123.238 120.500 0.294 0.000 2.621 95 R HA 0.409 4.749 4.340 0.000 0.000 0.284 95 R C -2.686 173.787 176.300 0.288 0.000 0.998 95 R CA -2.246 54.031 56.100 0.294 0.000 0.895 95 R CB 1.745 32.148 30.300 0.173 0.000 1.195 95 R HN 0.394 nan 8.270 nan 0.000 0.450 96 P HA -0.023 nan 4.420 nan 0.000 0.265 96 P C -0.098 177.155 177.300 -0.078 0.000 1.193 96 P CA 0.213 63.179 63.100 -0.223 0.000 0.765 96 P CB 0.786 32.364 31.700 -0.204 0.000 0.823 97 L N 2.059 123.218 121.223 -0.107 0.000 2.356 97 L HA 0.207 4.547 4.340 0.000 0.000 0.193 97 L C 0.398 177.260 176.870 -0.013 0.000 1.087 97 L CA 1.157 55.983 54.840 -0.023 0.000 0.817 97 L CB 0.307 42.366 42.059 0.001 0.000 1.035 97 L HN 0.484 nan 8.230 nan 0.000 0.482 98 T N -2.663 111.873 114.554 -0.031 0.000 2.661 98 T HA 0.440 4.790 4.350 0.000 0.000 0.305 98 T C -1.415 173.298 174.700 0.020 0.000 1.441 98 T CA -0.896 61.220 62.100 0.027 0.000 0.999 98 T CB 2.241 71.146 68.868 0.062 0.000 1.650 98 T HN 0.032 nan 8.240 nan 0.000 0.489 99 E N -0.309 119.961 120.200 0.117 0.000 2.356 99 E HA 0.623 4.973 4.350 0.000 0.000 0.275 99 E C -1.635 175.090 176.600 0.208 0.000 0.904 99 E CA -0.999 55.454 56.400 0.088 0.000 0.757 99 E CB 2.928 32.714 29.700 0.144 0.000 1.232 99 E HN 0.404 nan 8.360 nan 0.000 0.442 100 V N 2.385 122.324 119.914 0.041 0.000 2.357 100 V HA 0.367 4.487 4.120 0.000 0.000 0.284 100 V C -0.961 175.099 176.094 -0.056 0.000 1.018 100 V CA -0.670 61.733 62.300 0.173 0.000 0.841 100 V CB 0.249 32.116 31.823 0.073 0.000 0.991 100 V HN 0.593 nan 8.190 nan 0.000 0.437 101 W N 2.758 124.075 121.300 0.028 0.000 2.492 101 W HA 0.694 5.354 4.660 0.000 0.000 0.373 101 W C 1.054 177.609 176.519 0.060 0.000 1.323 101 W CA -0.171 57.162 57.345 -0.020 0.000 1.406 101 W CB 1.154 30.509 29.460 -0.176 0.000 1.398 101 W HN 0.646 nan 8.180 nan 0.000 0.671 102 T N -3.133 111.576 114.554 0.257 0.000 2.861 102 T HA 0.405 4.756 4.350 0.000 0.000 0.265 102 T C -0.121 174.521 174.700 -0.097 0.000 1.104 102 T CA -0.094 62.015 62.100 0.014 0.000 0.987 102 T CB 0.982 69.764 68.868 -0.144 0.000 2.051 102 T HN 0.398 nan 8.240 nan 0.000 0.570 103 D N -0.742 119.433 120.400 -0.374 0.000 2.097 103 D HA 0.115 4.755 4.640 0.000 0.000 0.325 103 D C -0.195 175.733 176.300 -0.621 0.000 1.087 103 D CA -0.034 53.747 54.000 -0.365 0.000 0.917 103 D CB 0.301 41.063 40.800 -0.064 0.000 1.784 103 D HN 0.613 nan 8.370 nan 0.000 0.532 104 E N 1.086 121.016 120.200 -0.451 0.000 2.220 104 E HA 0.231 4.581 4.350 0.000 0.000 0.272 104 E C -0.734 175.642 176.600 -0.372 0.000 1.099 104 E CA 0.302 56.545 56.400 -0.262 0.000 0.907 104 E CB 0.326 29.957 29.700 -0.115 0.000 1.022 104 E HN 0.054 nan 8.360 nan 0.000 0.428 105 F N 0.852 120.879 119.950 0.127 0.000 2.480 105 F HA 0.182 4.709 4.527 0.000 0.000 0.329 105 F C 0.774 176.685 175.800 0.186 0.000 1.091 105 F CA -1.018 57.074 58.000 0.153 0.000 0.972 105 F CB 1.162 40.225 39.000 0.106 0.000 1.150 105 F HN 0.449 nan 8.300 nan 0.000 0.467 106 H N 1.381 120.633 119.070 0.303 0.000 2.964 106 H HA -0.027 4.529 4.556 0.000 0.000 0.328 106 H C 1.303 176.715 175.328 0.139 0.000 1.030 106 H CA 0.268 56.437 56.048 0.202 0.000 1.445 106 H CB 1.194 31.092 29.762 0.227 0.000 1.449 106 H HN 0.889 nan 8.280 nan 0.000 0.581 107 S N 2.923 118.687 115.700 0.108 0.000 2.444 107 S HA -0.242 4.228 4.470 0.000 0.000 0.244 107 S C 0.846 175.325 174.600 -0.203 0.000 1.025 107 S CA 1.903 60.075 58.200 -0.047 0.000 0.995 107 S CB -0.040 63.152 63.200 -0.013 0.000 0.781 107 S HN 0.851 nan 8.310 nan 0.000 0.496 108 E N -0.392 119.515 120.200 -0.488 0.000 2.758 108 E HA 0.311 4.661 4.350 0.000 0.000 0.215 108 E C 0.771 177.221 176.600 -0.250 0.000 0.985 108 E CA -0.197 55.995 56.400 -0.346 0.000 1.102 108 E CB 0.394 29.887 29.700 -0.344 0.000 1.042 108 E HN 0.353 nan 8.360 nan 0.000 0.480 109 L N 2.071 123.175 121.223 -0.198 0.000 2.549 109 L HA -0.096 4.244 4.340 0.000 0.000 0.229 109 L C 1.540 178.324 176.870 -0.142 0.000 1.158 109 L CA 1.489 56.230 54.840 -0.166 0.000 0.842 109 L CB -0.068 41.915 42.059 -0.127 0.000 0.952 109 L HN 0.117 nan 8.230 nan 0.000 0.452 110 D N -1.473 118.842 120.400 -0.141 0.000 2.349 110 D HA -0.170 4.470 4.640 0.000 0.000 0.224 110 D C 1.781 178.019 176.300 -0.103 0.000 1.029 110 D CA 0.335 54.253 54.000 -0.136 0.000 0.879 110 D CB -0.228 40.495 40.800 -0.128 0.000 0.906 110 D HN 0.370 nan 8.370 nan 0.000 0.528 111 R N -0.324 120.121 120.500 -0.092 0.000 2.307 111 R HA 0.095 4.435 4.340 0.000 0.000 0.199 111 R C 0.972 177.244 176.300 -0.047 0.000 1.000 111 R CA 0.882 56.943 56.100 -0.065 0.000 1.023 111 R CB 0.327 30.592 30.300 -0.059 0.000 0.908 111 R HN 0.153 nan 8.270 nan 0.000 0.473 112 T N -1.026 113.496 114.554 -0.052 0.000 3.010 112 T HA 0.285 4.635 4.350 0.000 0.000 0.253 112 T C 0.182 174.858 174.700 -0.039 0.000 0.939 112 T CA 0.014 62.096 62.100 -0.029 0.000 0.910 112 T CB 0.660 69.525 68.868 -0.004 0.000 1.226 112 T HN -0.089 nan 8.240 nan 0.000 0.508 113 L N 0.876 122.055 121.223 -0.073 0.000 2.279 113 L HA 0.574 4.914 4.340 0.000 0.000 0.262 113 L C -0.945 175.834 176.870 -0.151 0.000 1.019 113 L CA -1.081 53.699 54.840 -0.100 0.000 0.823 113 L CB 1.617 43.613 42.059 -0.104 0.000 1.358 113 L HN -0.125 nan 8.230 nan 0.000 0.432 114 D N 1.490 121.783 120.400 -0.180 0.000 2.557 114 D HA 0.207 4.847 4.640 0.000 0.000 0.236 114 D C -0.299 175.814 176.300 -0.312 0.000 1.154 114 D CA -0.133 53.746 54.000 -0.201 0.000 0.985 114 D CB 0.859 41.561 40.800 -0.163 0.000 1.010 114 D HN 0.047 nan 8.370 nan 0.000 0.516 115 V N 2.744 122.427 119.914 -0.386 0.000 2.790 115 V HA -0.094 4.026 4.120 0.000 0.000 0.304 115 V C -1.775 173.978 176.094 -0.568 0.000 1.142 115 V CA -0.567 61.351 62.300 -0.637 0.000 1.282 115 V CB -0.387 30.961 31.823 -0.791 0.000 0.877 115 V HN 0.295 nan 8.190 nan 0.000 0.504 116 P HA 0.175 nan 4.420 nan 0.000 0.271 116 P C 0.416 177.624 177.300 -0.153 0.000 1.233 116 P CA 0.066 62.939 63.100 -0.377 0.000 0.764 116 P CB 0.504 31.946 31.700 -0.431 0.000 0.825 117 E N 1.084 121.228 120.200 -0.094 0.000 2.364 117 E HA 0.037 4.387 4.350 0.000 0.000 0.196 117 E C -0.215 176.412 176.600 0.044 0.000 0.990 117 E CA 0.539 56.934 56.400 -0.009 0.000 0.886 117 E CB 0.360 30.040 29.700 -0.033 0.000 0.866 117 E HN 0.510 nan 8.360 nan 0.000 0.493 118 D N -0.058 120.364 120.400 0.036 0.000 2.478 118 D HA 0.172 4.812 4.640 0.000 0.000 0.240 118 D C -1.451 174.916 176.300 0.111 0.000 1.364 118 D CA -0.250 53.790 54.000 0.067 0.000 0.987 118 D CB 1.419 42.238 40.800 0.032 0.000 1.328 118 D HN 0.030 nan 8.370 nan 0.000 0.584 119 H N 0.429 119.519 119.070 0.033 0.000 2.797 119 H HA 0.345 4.901 4.556 0.000 0.000 0.372 119 H C -1.458 173.909 175.328 0.064 0.000 1.168 119 H CA -0.572 55.504 56.048 0.046 0.000 1.163 119 H CB 2.006 31.821 29.762 0.089 0.000 1.778 119 H HN 0.054 nan 8.280 nan 0.000 0.551 120 D N 4.127 124.145 120.400 -0.636 0.000 2.485 120 D HA 0.216 4.856 4.640 0.000 0.000 0.256 120 D C -1.931 174.042 176.300 -0.545 0.000 1.141 120 D CA -2.114 51.638 54.000 -0.414 0.000 0.942 120 D CB 1.177 41.839 40.800 -0.229 0.000 1.003 120 D HN 0.374 nan 8.370 nan 0.000 0.507 121 P HA -0.151 nan 4.420 nan 0.000 0.213 121 P C 0.608 177.894 177.300 -0.023 0.000 1.176 121 P CA 1.332 64.413 63.100 -0.031 0.000 0.919 121 P CB 0.385 32.136 31.700 0.086 0.000 0.791 122 D N -0.675 119.708 120.400 -0.028 0.000 2.149 122 D HA -0.160 4.480 4.640 0.000 0.000 0.198 122 D C 2.018 178.307 176.300 -0.019 0.000 0.990 122 D CA 1.544 55.536 54.000 -0.013 0.000 0.839 122 D CB -0.878 39.916 40.800 -0.011 0.000 0.948 122 D HN 0.088 nan 8.370 nan 0.000 0.460 123 A N 1.112 123.905 122.820 -0.046 0.000 1.873 123 A HA -0.129 4.191 4.320 0.000 0.000 0.218 123 A C 2.308 179.886 177.584 -0.009 0.000 1.193 123 A CA 2.441 54.458 52.037 -0.033 0.000 0.629 123 A CB -1.197 17.769 19.000 -0.056 0.000 0.826 123 A HN 0.259 nan 8.150 nan 0.000 0.447 124 A N -0.627 122.189 122.820 -0.006 0.000 1.851 124 A HA -0.240 4.080 4.320 0.000 0.000 0.216 124 A C 2.038 179.646 177.584 0.040 0.000 1.195 124 A CA 1.958 54.023 52.037 0.047 0.000 0.622 124 A CB -0.831 18.246 19.000 0.128 0.000 0.831 124 A HN 0.663 nan 8.150 nan 0.000 0.444 125 E N -0.479 119.743 120.200 0.037 0.000 2.233 125 E HA -0.287 4.063 4.350 0.000 0.000 0.199 125 E C 1.960 178.575 176.600 0.025 0.000 1.004 125 E CA 1.589 58.006 56.400 0.028 0.000 0.819 125 E CB -0.085 29.629 29.700 0.023 0.000 0.738 125 E HN 0.802 nan 8.360 nan 0.000 0.478 126 E N 0.229 120.441 120.200 0.020 0.000 2.021 126 E HA -0.228 4.122 4.350 0.000 0.000 0.189 126 E C 2.180 178.795 176.600 0.025 0.000 0.980 126 E CA 0.830 57.242 56.400 0.019 0.000 0.803 126 E CB -0.134 29.572 29.700 0.010 0.000 0.766 126 E HN 0.239 nan 8.360 nan 0.000 0.449 127 Q N 0.467 120.282 119.800 0.025 0.000 2.217 127 Q HA -0.203 4.137 4.340 0.000 0.000 0.209 127 Q C 2.107 178.130 176.000 0.037 0.000 0.988 127 Q CA 1.768 57.588 55.803 0.029 0.000 0.878 127 Q CB -0.120 28.636 28.738 0.029 0.000 0.909 127 Q HN 0.432 nan 8.270 nan 0.000 0.424 128 I N -0.319 120.274 120.570 0.038 0.000 2.286 128 I HA -0.260 3.910 4.170 0.000 0.000 0.245 128 I C 2.459 178.619 176.117 0.071 0.000 1.104 128 I CA 1.054 62.381 61.300 0.045 0.000 1.397 128 I CB -0.259 37.759 38.000 0.029 0.000 1.072 128 I HN 0.197 nan 8.210 nan 0.000 0.417 129 R N 0.708 121.248 120.500 0.066 0.000 2.075 129 R HA -0.140 4.200 4.340 0.000 0.000 0.232 129 R C 1.808 178.148 176.300 0.068 0.000 1.126 129 R CA 1.417 57.569 56.100 0.087 0.000 0.963 129 R CB -0.337 29.998 30.300 0.058 0.000 0.858 129 R HN 0.399 nan 8.270 nan 0.000 0.435 130 D N 0.653 121.078 120.400 0.042 0.000 2.218 130 D HA -0.110 4.530 4.640 0.000 0.000 0.204 130 D C 1.735 178.056 176.300 0.036 0.000 0.976 130 D CA 1.187 55.202 54.000 0.025 0.000 0.853 130 D CB -0.018 40.794 40.800 0.020 0.000 0.939 130 D HN 0.241 nan 8.370 nan 0.000 0.481 131 A N 0.872 123.729 122.820 0.061 0.000 1.873 131 A HA -0.222 4.098 4.320 0.000 0.000 0.215 131 A C 2.078 179.731 177.584 0.115 0.000 1.186 131 A CA 1.680 53.763 52.037 0.076 0.000 0.616 131 A CB -0.828 18.217 19.000 0.076 0.000 0.823 131 A HN 0.242 nan 8.150 nan 0.000 0.442 132 H N 0.193 119.273 119.070 0.017 0.000 2.421 132 H HA -0.034 4.522 4.556 0.000 0.000 0.298 132 H C 1.803 177.138 175.328 0.012 0.000 1.087 132 H CA 1.894 57.950 56.048 0.015 0.000 1.330 132 H CB -0.252 29.517 29.762 0.011 0.000 1.388 132 H HN 0.623 nan 8.280 nan 0.000 0.526 133 E N -0.289 119.837 120.200 -0.124 0.000 2.077 133 E HA -0.134 4.216 4.350 0.000 0.000 0.193 133 E C 2.177 178.718 176.600 -0.099 0.000 0.989 133 E CA 0.966 57.257 56.400 -0.183 0.000 0.800 133 E CB -0.132 29.512 29.700 -0.092 0.000 0.746 133 E HN 0.601 nan 8.360 nan 0.000 0.452 134 A N -0.006 122.798 122.820 -0.027 0.000 2.119 134 A HA 0.139 4.459 4.320 0.000 0.000 0.216 134 A C 1.817 179.411 177.584 0.018 0.000 1.152 134 A CA 1.073 53.109 52.037 -0.001 0.000 0.708 134 A CB -0.248 18.762 19.000 0.017 0.000 0.805 134 A HN 0.372 nan 8.150 nan 0.000 0.460 135 G N -0.797 108.031 108.800 0.046 0.000 2.141 135 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 135 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 135 G C 0.314 175.266 174.900 0.088 0.000 0.982 135 G CA 0.540 45.693 45.100 0.087 0.000 0.662 135 G HN 0.483 nan 8.290 nan 0.000 0.527 136 D N -0.583 119.867 120.400 0.084 0.000 2.346 136 D HA 0.087 4.727 4.640 0.000 0.000 0.206 136 D C 1.480 177.831 176.300 0.086 0.000 1.001 136 D CA -0.169 53.876 54.000 0.075 0.000 0.871 136 D CB 0.376 41.215 40.800 0.066 0.000 0.943 136 D HN 0.458 nan 8.370 nan 0.000 0.518 137 L N 2.003 123.287 121.223 0.101 0.000 2.628 137 L HA 0.156 4.496 4.340 0.000 0.000 0.274 137 L C 0.958 177.868 176.870 0.067 0.000 1.209 137 L CA 0.258 55.148 54.840 0.084 0.000 0.930 137 L CB 0.475 42.577 42.059 0.073 0.000 1.183 137 L HN -0.075 nan 8.230 nan 0.000 0.492 138 G N 4.133 112.988 108.800 0.091 0.000 2.582 138 G HA2 0.186 4.146 3.960 0.000 0.000 0.232 138 G HA3 0.186 4.146 3.960 0.000 0.000 0.232 138 G C -0.314 174.621 174.900 0.058 0.000 1.458 138 G CA 0.103 45.254 45.100 0.084 0.000 1.062 138 G HN 0.819 nan 8.290 nan 0.000 0.566 139 D N -0.936 119.493 120.400 0.047 0.000 2.398 139 D HA 0.297 4.937 4.640 0.000 0.000 0.264 139 D C -0.256 176.083 176.300 0.066 0.000 1.263 139 D CA -0.144 53.861 54.000 0.009 0.000 1.037 139 D CB 0.654 41.427 40.800 -0.045 0.000 1.101 139 D HN 0.203 nan 8.370 nan 0.000 0.551 140 L N -0.948 120.274 121.223 -0.001 0.000 2.438 140 L HA 0.521 4.861 4.340 0.000 0.000 0.270 140 L C -0.026 176.804 176.870 -0.066 0.000 0.972 140 L CA -0.800 54.039 54.840 -0.002 0.000 0.831 140 L CB 2.055 44.084 42.059 -0.050 0.000 1.273 140 L HN 0.260 nan 8.230 nan 0.000 0.405 141 R N 3.093 123.578 120.500 -0.026 0.000 2.854 141 R HA 0.787 5.127 4.340 0.000 0.000 0.271 141 R C -1.369 174.867 176.300 -0.106 0.000 0.994 141 R CA -0.957 55.081 56.100 -0.102 0.000 0.945 141 R CB 2.587 32.862 30.300 -0.042 0.000 1.194 141 R HN 0.437 nan 8.270 nan 0.000 0.476 142 L N 2.770 123.912 121.223 -0.134 0.000 2.296 142 L HA 0.444 4.784 4.340 0.000 0.000 0.286 142 L C -0.181 176.635 176.870 -0.091 0.000 1.023 142 L CA -1.071 53.684 54.840 -0.143 0.000 0.812 142 L CB 1.334 43.291 42.059 -0.171 0.000 1.223 142 L HN 0.353 nan 8.230 nan 0.000 0.421 143 I N 2.559 123.046 120.570 -0.138 0.000 2.517 143 I HA 0.188 4.358 4.170 0.000 0.000 0.285 143 I C 0.346 176.452 176.117 -0.018 0.000 1.106 143 I CA 0.503 61.756 61.300 -0.077 0.000 1.402 143 I CB 0.430 38.310 38.000 -0.199 0.000 1.399 143 I HN 0.617 nan 8.210 nan 0.000 0.535 144 T N 6.065 120.667 114.554 0.080 0.000 2.903 144 T HA 0.560 4.910 4.350 0.000 0.000 0.299 144 T C -0.314 174.490 174.700 0.173 0.000 1.093 144 T CA -0.629 61.544 62.100 0.120 0.000 1.002 144 T CB 2.523 71.475 68.868 0.139 0.000 1.127 144 T HN 0.708 nan 8.240 nan 0.000 0.488 145 H N -0.587 118.541 119.070 0.098 0.000 2.941 145 H HA 0.773 5.329 4.556 0.000 0.000 0.344 145 H C -0.931 174.427 175.328 0.049 0.000 1.235 145 H CA -0.857 55.246 56.048 0.092 0.000 1.149 145 H CB 1.289 31.135 29.762 0.140 0.000 1.885 145 H HN 0.715 nan 8.280 nan 0.000 0.558 146 T N -1.397 113.260 114.554 0.171 0.000 2.949 146 T HA 0.508 4.858 4.350 0.000 0.000 0.287 146 T C -0.200 174.656 174.700 0.259 0.000 1.034 146 T CA -0.863 61.290 62.100 0.089 0.000 1.018 146 T CB 1.439 70.415 68.868 0.181 0.000 1.135 146 T HN 0.355 nan 8.240 nan 0.000 0.532 147 V N 2.671 122.671 119.914 0.144 0.000 2.225 147 V HA 0.287 4.407 4.120 0.000 0.000 0.264 147 V C -1.893 174.278 176.094 0.128 0.000 1.067 147 V CA -1.564 60.825 62.300 0.149 0.000 0.903 147 V CB 0.481 32.288 31.823 -0.026 0.000 1.136 147 V HN 0.739 nan 8.190 nan 0.000 0.456 148 P HA -0.109 nan 4.420 nan 0.000 0.223 148 P C 1.188 178.454 177.300 -0.056 0.000 1.144 148 P CA 1.015 64.059 63.100 -0.094 0.000 0.783 148 P CB 0.373 32.023 31.700 -0.085 0.000 0.771 149 D N -0.850 119.583 120.400 0.057 0.000 2.183 149 D HA -0.046 4.594 4.640 0.000 0.000 0.203 149 D C 1.958 178.280 176.300 0.038 0.000 0.969 149 D CA 1.009 55.042 54.000 0.056 0.000 0.842 149 D CB -0.286 40.596 40.800 0.136 0.000 0.957 149 D HN 0.012 nan 8.370 nan 0.000 0.484 150 A N 0.197 123.044 122.820 0.045 0.000 1.972 150 A HA -0.079 4.241 4.320 0.000 0.000 0.219 150 A C 1.234 178.836 177.584 0.030 0.000 1.169 150 A CA 0.644 52.706 52.037 0.041 0.000 0.635 150 A CB -0.089 18.940 19.000 0.048 0.000 0.810 150 A HN 0.089 nan 8.150 nan 0.000 0.446 151 V N 0.978 120.889 119.914 -0.005 0.000 2.353 151 V HA 0.163 4.283 4.120 0.000 0.000 0.264 151 V C -1.698 174.353 176.094 -0.071 0.000 1.049 151 V CA -0.922 61.366 62.300 -0.020 0.000 0.896 151 V CB 1.018 32.802 31.823 -0.065 0.000 1.025 151 V HN 0.227 nan 8.190 nan 0.000 0.475 152 P HA -0.066 nan 4.420 nan 0.000 0.217 152 P C 1.621 178.828 177.300 -0.155 0.000 1.150 152 P CA 1.034 64.087 63.100 -0.077 0.000 0.832 152 P CB 0.272 31.946 31.700 -0.043 0.000 0.787 153 S N -1.177 114.368 115.700 -0.258 0.000 2.515 153 S HA 0.008 4.478 4.470 0.000 0.000 0.231 153 S C 0.839 175.181 174.600 -0.429 0.000 0.987 153 S CA 0.483 58.378 58.200 -0.508 0.000 0.936 153 S CB -0.418 62.037 63.200 -1.241 0.000 0.766 153 S HN -0.064 nan 8.310 nan 0.000 0.528 154 V N 3.116 122.862 119.914 -0.280 0.000 2.350 154 V HA 0.207 4.327 4.120 0.000 0.000 0.276 154 V C -1.636 174.362 176.094 -0.160 0.000 1.028 154 V CA -1.609 60.561 62.300 -0.217 0.000 0.860 154 V CB 1.217 32.835 31.823 -0.342 0.000 0.990 154 V HN 0.107 nan 8.190 nan 0.000 0.453 155 P HA -0.127 nan 4.420 nan 0.000 0.215 155 P C 0.331 177.596 177.300 -0.058 0.000 1.157 155 P CA 0.814 63.871 63.100 -0.071 0.000 0.868 155 P CB 0.040 31.712 31.700 -0.047 0.000 0.788 156 K N 0.883 121.253 120.400 -0.052 0.000 2.472 156 K HA -0.012 4.308 4.320 0.000 0.000 0.280 156 K C 0.308 176.889 176.600 -0.031 0.000 1.028 156 K CA 0.561 56.832 56.287 -0.027 0.000 1.045 156 K CB 0.471 32.975 32.500 0.006 0.000 0.902 156 K HN 0.092 nan 8.250 nan 0.000 0.478 157 K N 1.979 122.372 120.400 -0.012 0.000 2.335 157 K HA 0.011 4.331 4.320 0.000 0.000 0.195 157 K C 0.279 176.890 176.600 0.018 0.000 1.058 157 K CA -0.066 56.221 56.287 -0.001 0.000 0.988 157 K CB 0.346 32.836 32.500 -0.017 0.000 0.880 157 K HN 0.504 nan 8.250 nan 0.000 0.513 158 K N 3.205 123.613 120.400 0.014 0.000 2.419 158 K HA 0.051 4.371 4.320 0.000 0.000 0.282 158 K C -2.577 174.067 176.600 0.073 0.000 1.056 158 K CA -1.460 54.841 56.287 0.023 0.000 1.035 158 K CB 0.384 32.896 32.500 0.021 0.000 0.921 158 K HN -0.196 nan 8.250 nan 0.000 0.472 159 P HA 0.048 nan 4.420 nan 0.000 0.272 159 P C -1.222 176.179 177.300 0.168 0.000 1.230 159 P CA -0.132 63.077 63.100 0.181 0.000 0.788 159 P CB 0.580 32.388 31.700 0.180 0.000 0.949 160 D N 0.773 121.304 120.400 0.219 0.000 2.329 160 D HA 0.239 4.879 4.640 0.000 0.000 0.232 160 D C -0.477 175.930 176.300 0.178 0.000 1.088 160 D CA -0.111 53.988 54.000 0.165 0.000 0.835 160 D CB 1.134 42.018 40.800 0.140 0.000 1.078 160 D HN -0.030 nan 8.370 nan 0.000 0.495 161 V N 4.363 124.370 119.914 0.154 0.000 2.439 161 V HA 0.554 4.674 4.120 0.000 0.000 0.282 161 V C 0.443 176.619 176.094 0.136 0.000 1.039 161 V CA -0.440 61.963 62.300 0.173 0.000 0.913 161 V CB 1.328 33.250 31.823 0.164 0.000 0.983 161 V HN 0.518 nan 8.190 nan 0.000 0.460 162 M N 2.839 122.525 119.600 0.144 0.000 2.414 162 M HA 0.599 5.079 4.480 0.000 0.000 0.287 162 M C -1.207 175.195 176.300 0.170 0.000 1.181 162 M CA -0.571 54.817 55.300 0.146 0.000 0.933 162 M CB 2.084 34.761 32.600 0.129 0.000 1.732 162 M HN 0.654 nan 8.290 nan 0.000 0.486 163 E N 1.763 122.081 120.200 0.198 0.000 2.289 163 E HA 0.546 4.896 4.350 0.000 0.000 0.278 163 E C -1.134 175.626 176.600 0.267 0.000 1.032 163 E CA 0.078 56.593 56.400 0.193 0.000 0.854 163 E CB 1.172 31.001 29.700 0.216 0.000 1.046 163 E HN 0.736 nan 8.360 nan 0.000 0.409 164 T N 3.992 118.600 114.554 0.089 0.000 2.876 164 T HA 0.318 4.668 4.350 0.000 0.000 0.289 164 T C -0.368 174.022 174.700 -0.517 0.000 1.014 164 T CA -0.711 61.327 62.100 -0.104 0.000 0.986 164 T CB 1.435 70.345 68.868 0.070 0.000 1.021 164 T HN 0.453 nan 8.240 nan 0.000 0.458 165 R N 1.396 121.109 120.500 -1.310 0.000 2.560 165 R HA 0.587 4.927 4.340 0.000 0.000 0.270 165 R C -1.156 174.819 176.300 -0.542 0.000 1.074 165 R CA -0.387 55.106 56.100 -1.012 0.000 1.140 165 R CB 0.439 29.771 30.300 -1.612 0.000 1.073 165 R HN 0.426 nan 8.270 nan 0.000 0.527 166 V N 2.691 122.399 119.914 -0.343 0.000 2.349 166 V HA 0.456 4.576 4.120 0.000 0.000 0.284 166 V C 0.151 176.155 176.094 -0.150 0.000 1.014 166 V CA -0.705 61.477 62.300 -0.196 0.000 0.826 166 V CB 1.406 33.148 31.823 -0.135 0.000 1.009 166 V HN 0.920 nan 8.190 nan 0.000 0.431 167 G N 2.287 111.012 108.800 -0.126 0.000 2.478 167 G HA2 0.752 4.712 3.960 0.000 0.000 0.317 167 G HA3 0.752 4.712 3.960 0.000 0.000 0.317 167 G C -0.040 174.814 174.900 -0.077 0.000 1.259 167 G CA 0.126 45.170 45.100 -0.092 0.000 0.933 167 G HN 1.029 nan 8.290 nan 0.000 0.478 168 G N 0.672 109.430 108.800 -0.071 0.000 3.003 168 G HA2 0.668 4.628 3.960 0.000 0.000 0.243 168 G HA3 0.668 4.628 3.960 0.000 0.000 0.243 168 G C 0.700 175.557 174.900 -0.072 0.000 1.176 168 G CA 0.425 45.476 45.100 -0.083 0.000 0.812 168 G HN 0.925 nan 8.290 nan 0.000 0.584 169 G N 0.230 108.984 108.800 -0.078 0.000 2.611 169 G HA2 0.342 4.302 3.960 0.000 0.000 0.147 169 G HA3 0.342 4.302 3.960 0.000 0.000 0.147 169 G C 1.141 176.012 174.900 -0.048 0.000 1.798 169 G CA 1.400 46.464 45.100 -0.060 0.000 0.973 169 G HN 1.615 nan 8.290 nan 0.000 0.416 170 S N -0.524 115.153 115.700 -0.039 0.000 2.600 170 S HA 0.189 4.659 4.470 0.000 0.000 0.265 170 S C 1.684 176.249 174.600 -0.058 0.000 1.325 170 S CA 0.138 58.319 58.200 -0.031 0.000 1.002 170 S CB 1.430 64.626 63.200 -0.006 0.000 0.921 170 S HN 1.251 nan 8.310 nan 0.000 0.554 171 V N -0.474 119.383 119.914 -0.094 0.000 2.407 171 V HA -0.117 4.003 4.120 0.000 0.000 0.248 171 V C 2.194 178.183 176.094 -0.175 0.000 1.055 171 V CA 1.978 64.173 62.300 -0.175 0.000 1.049 171 V CB -1.874 29.756 31.823 -0.321 0.000 0.662 171 V HN 0.835 nan 8.190 nan 0.000 0.455 172 S N 0.645 116.270 115.700 -0.124 0.000 2.359 172 S HA -0.221 4.249 4.470 0.000 0.000 0.224 172 S C 1.804 176.396 174.600 -0.013 0.000 1.035 172 S CA 1.871 60.055 58.200 -0.026 0.000 1.018 172 S CB -0.643 62.612 63.200 0.092 0.000 0.876 172 S HN 0.705 nan 8.310 nan 0.000 0.448 173 D N 1.187 121.578 120.400 -0.015 0.000 2.178 173 D HA -0.099 4.541 4.640 0.000 0.000 0.202 173 D C 2.119 178.418 176.300 -0.002 0.000 0.974 173 D CA 0.926 54.918 54.000 -0.012 0.000 0.841 173 D CB -0.122 40.661 40.800 -0.028 0.000 0.953 173 D HN 0.564 nan 8.370 nan 0.000 0.478 174 R N 0.489 120.979 120.500 -0.016 0.000 2.254 174 R HA 0.147 4.487 4.340 0.000 0.000 0.195 174 R C 2.355 178.663 176.300 0.012 0.000 0.957 174 R CA 0.077 56.190 56.100 0.021 0.000 1.024 174 R CB -0.522 29.767 30.300 -0.018 0.000 0.952 174 R HN 0.125 nan 8.270 nan 0.000 0.484 175 L N 1.297 122.503 121.223 -0.029 0.000 2.027 175 L HA -0.131 4.209 4.340 0.000 0.000 0.206 175 L C 1.323 178.180 176.870 -0.022 0.000 1.074 175 L CA 1.760 56.574 54.840 -0.043 0.000 0.745 175 L CB -0.244 41.780 42.059 -0.058 0.000 0.898 175 L HN 0.201 nan 8.230 nan 0.000 0.433 176 D N -0.998 119.404 120.400 0.002 0.000 2.084 176 D HA -0.279 4.361 4.640 0.000 0.000 0.194 176 D C 1.946 178.256 176.300 0.017 0.000 0.990 176 D CA 1.719 55.724 54.000 0.010 0.000 0.826 176 D CB -0.467 40.346 40.800 0.022 0.000 0.971 176 D HN 0.486 nan 8.370 nan 0.000 0.453 177 H N 1.309 120.345 119.070 -0.057 0.000 2.394 177 H HA -0.157 4.399 4.556 0.000 0.000 0.297 177 H C 1.786 177.066 175.328 -0.080 0.000 1.113 177 H CA 2.121 58.129 56.048 -0.067 0.000 1.277 177 H CB -0.277 29.440 29.762 -0.075 0.000 1.370 177 H HN 0.108 nan 8.280 nan 0.000 0.506 178 A N 0.560 123.281 122.820 -0.164 0.000 1.835 178 A HA -0.113 4.207 4.320 0.000 0.000 0.215 178 A C 2.697 180.162 177.584 -0.198 0.000 1.199 178 A CA 1.588 53.488 52.037 -0.228 0.000 0.615 178 A CB -1.121 17.795 19.000 -0.139 0.000 0.838 178 A HN 0.453 nan 8.150 nan 0.000 0.444 179 L N -0.273 120.878 121.223 -0.120 0.000 2.021 179 L HA -0.307 4.033 4.340 0.000 0.000 0.215 179 L C 2.368 179.181 176.870 -0.096 0.000 1.074 179 L CA 1.835 56.622 54.840 -0.089 0.000 0.760 179 L CB -0.959 41.072 42.059 -0.047 0.000 0.889 179 L HN 0.431 nan 8.230 nan 0.000 0.433 180 D N 0.322 120.664 120.400 -0.098 0.000 2.137 180 D HA -0.226 4.414 4.640 0.000 0.000 0.189 180 D C 2.211 178.440 176.300 -0.118 0.000 0.998 180 D CA 1.837 55.785 54.000 -0.086 0.000 0.839 180 D CB -0.292 40.470 40.800 -0.063 0.000 0.962 180 D HN 0.327 nan 8.370 nan 0.000 0.446 181 I N 0.971 121.420 120.570 -0.203 0.000 2.091 181 I HA -0.328 3.842 4.170 0.000 0.000 0.240 181 I C 2.673 178.710 176.117 -0.134 0.000 1.046 181 I CA 1.107 62.286 61.300 -0.201 0.000 1.306 181 I CB -0.665 37.139 38.000 -0.326 0.000 1.018 181 I HN -0.086 nan 8.210 nan 0.000 0.404 182 V N 0.714 120.541 119.914 -0.145 0.000 2.252 182 V HA -0.280 3.840 4.120 0.000 0.000 0.249 182 V C 2.571 178.620 176.094 -0.075 0.000 1.056 182 V CA 2.001 64.234 62.300 -0.112 0.000 1.022 182 V CB -0.757 30.988 31.823 -0.130 0.000 0.641 182 V HN 0.421 nan 8.190 nan 0.000 0.445 183 E N 0.315 120.477 120.200 -0.064 0.000 2.035 183 E HA -0.244 4.106 4.350 0.000 0.000 0.204 183 E C 1.913 178.490 176.600 -0.039 0.000 1.025 183 E CA 1.728 58.103 56.400 -0.041 0.000 0.835 183 E CB -0.882 28.799 29.700 -0.032 0.000 0.764 183 E HN 0.653 nan 8.360 nan 0.000 0.457 184 D N -0.411 119.967 120.400 -0.037 0.000 2.321 184 D HA -0.195 4.445 4.640 0.000 0.000 0.194 184 D C 1.543 177.828 176.300 -0.025 0.000 1.013 184 D CA 2.259 56.244 54.000 -0.026 0.000 0.863 184 D CB -0.229 40.557 40.800 -0.022 0.000 1.011 184 D HN 0.465 nan 8.370 nan 0.000 0.457 185 G N -2.814 105.972 108.800 -0.022 0.000 4.446 185 G HA2 0.297 4.257 3.960 0.000 0.000 0.205 185 G HA3 0.297 4.257 3.960 0.000 0.000 0.205 185 G C 0.922 175.825 174.900 0.005 0.000 0.820 185 G CA 0.622 45.712 45.100 -0.016 0.000 0.792 185 G HN 0.587 nan 8.290 nan 0.000 0.525 186 G N 0.411 109.210 108.800 -0.001 0.000 2.180 186 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 186 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 186 G C 0.226 175.225 174.900 0.165 0.000 0.989 186 G CA 1.079 46.195 45.100 0.026 0.000 0.692 186 G HN 0.972 nan 8.290 nan 0.000 0.526 187 E N 1.369 121.640 120.200 0.118 0.000 2.316 187 E HA 0.458 4.808 4.350 0.000 0.000 0.275 187 E C 0.562 177.298 176.600 0.226 0.000 1.029 187 E CA -0.573 55.906 56.400 0.132 0.000 0.871 187 E CB 0.305 30.028 29.700 0.038 0.000 1.022 187 E HN 0.643 nan 8.360 nan 0.000 0.418 188 H N 1.176 120.277 119.070 0.052 0.000 3.008 188 H HA 0.758 5.314 4.556 0.000 0.000 0.354 188 H C -1.602 173.785 175.328 0.098 0.000 1.252 188 H CA -1.057 55.023 56.048 0.053 0.000 1.117 188 H CB 0.954 30.750 29.762 0.056 0.000 1.857 188 H HN 0.483 nan 8.280 nan 0.000 0.547 189 A N 1.102 123.887 122.820 -0.059 0.000 2.435 189 A HA 0.454 4.774 4.320 0.000 0.000 0.296 189 A C 1.158 178.284 177.584 -0.764 0.000 1.147 189 A CA -0.512 51.341 52.037 -0.306 0.000 0.775 189 A CB 1.759 20.671 19.000 -0.146 0.000 1.340 189 A HN 0.800 nan 8.150 nan 0.000 0.427 190 M N 0.820 119.795 119.600 -1.042 0.000 2.195 190 M HA -0.187 4.293 4.480 0.000 0.000 0.260 190 M C 1.264 177.349 176.300 -0.357 0.000 1.066 190 M CA 2.122 56.892 55.300 -0.883 0.000 1.089 190 M CB -0.388 31.904 32.600 -0.513 0.000 1.377 190 M HN 0.783 nan 8.290 nan 0.000 0.411 191 N N 0.667 119.207 118.700 -0.267 0.000 2.120 191 N HA -0.154 4.586 4.740 0.000 0.000 0.188 191 N C 0.984 176.416 175.510 -0.131 0.000 1.024 191 N CA 1.724 54.680 53.050 -0.156 0.000 0.852 191 N CB -0.726 37.683 38.487 -0.129 0.000 1.003 191 N HN 0.486 nan 8.380 nan 0.000 0.424 192 D N 0.298 120.615 120.400 -0.140 0.000 2.384 192 D HA -0.041 4.599 4.640 0.000 0.000 0.222 192 D C 1.633 177.865 176.300 -0.113 0.000 0.976 192 D CA 0.588 54.533 54.000 -0.093 0.000 0.915 192 D CB 0.225 41.001 40.800 -0.039 0.000 0.896 192 D HN 0.457 nan 8.370 nan 0.000 0.523 193 I N -2.074 118.404 120.570 -0.153 0.000 4.398 193 I HA 0.071 4.241 4.170 0.000 0.000 0.310 193 I C -0.015 175.810 176.117 -0.486 0.000 1.232 193 I CA 0.050 61.186 61.300 -0.273 0.000 1.312 193 I CB 0.615 38.496 38.000 -0.198 0.000 1.347 193 I HN -0.248 nan 8.210 nan 0.000 0.454 194 F N 0.948 120.803 119.950 -0.158 0.000 2.538 194 F HA 0.638 5.165 4.527 0.000 0.000 0.325 194 F C 0.133 175.849 175.800 -0.141 0.000 1.066 194 F CA -0.787 57.131 58.000 -0.136 0.000 0.946 194 F CB 1.394 40.294 39.000 -0.167 0.000 1.199 194 F HN -0.232 nan 8.300 nan 0.000 0.473 195 R N 1.359 121.895 120.500 0.061 0.000 2.561 195 R HA 0.782 5.122 4.340 0.000 0.000 0.297 195 R C -0.923 175.370 176.300 -0.012 0.000 0.969 195 R CA -0.627 55.467 56.100 -0.009 0.000 0.879 195 R CB 1.450 31.728 30.300 -0.037 0.000 1.178 195 R HN 0.830 nan 8.270 nan 0.000 0.445 196 A N 2.337 125.132 122.820 -0.042 0.000 2.587 196 A HA 0.371 4.691 4.320 0.000 0.000 0.233 196 A C 1.303 178.847 177.584 -0.067 0.000 1.049 196 A CA 1.162 53.166 52.037 -0.056 0.000 0.754 196 A CB -0.543 18.423 19.000 -0.056 0.000 0.977 196 A HN 1.424 nan 8.150 nan 0.000 0.509 197 G N 1.166 109.905 108.800 -0.101 0.000 2.234 197 G HA2 -0.194 3.766 3.960 0.000 0.000 0.235 197 G HA3 -0.194 3.766 3.960 0.000 0.000 0.235 197 G C 0.140 174.883 174.900 -0.262 0.000 0.997 197 G CA 0.466 45.473 45.100 -0.155 0.000 0.623 197 G HN 0.896 nan 8.290 nan 0.000 0.514 198 E N -0.579 119.518 120.200 -0.172 0.000 2.345 198 E HA 0.552 4.902 4.350 0.000 0.000 0.259 198 E C -0.654 175.806 176.600 -0.233 0.000 1.117 198 E CA -0.586 55.722 56.400 -0.152 0.000 0.913 198 E CB 0.642 30.364 29.700 0.037 0.000 1.057 198 E HN 0.359 nan 8.360 nan 0.000 0.432 199 Y N -0.074 120.296 120.300 0.117 0.000 2.330 199 Y HA 0.526 5.076 4.550 0.000 0.000 0.336 199 Y C 0.169 176.178 175.900 0.182 0.000 1.036 199 Y CA -0.686 57.486 58.100 0.120 0.000 1.125 199 Y CB 1.773 40.283 38.460 0.084 0.000 1.194 199 Y HN 0.460 nan 8.280 nan 0.000 0.469 200 A N 2.127 125.153 122.820 0.343 0.000 2.469 200 A HA 0.643 4.963 4.320 0.000 0.000 0.299 200 A C -1.573 176.166 177.584 0.258 0.000 1.098 200 A CA -0.953 51.291 52.037 0.346 0.000 0.737 200 A CB 1.205 20.404 19.000 0.331 0.000 1.312 200 A HN 0.631 nan 8.150 nan 0.000 0.414 201 D N 1.011 121.546 120.400 0.225 0.000 2.233 201 D HA 0.473 5.113 4.640 0.000 0.000 0.240 201 D C -0.711 175.705 176.300 0.194 0.000 1.074 201 D CA 0.081 54.184 54.000 0.172 0.000 0.838 201 D CB 1.777 42.654 40.800 0.129 0.000 1.124 201 D HN 0.162 nan 8.370 nan 0.000 0.475 202 V N 1.525 121.493 119.914 0.090 0.000 2.398 202 V HA 0.673 4.793 4.120 0.000 0.000 0.286 202 V C 0.284 176.330 176.094 -0.078 0.000 1.026 202 V CA -0.762 61.492 62.300 -0.076 0.000 0.868 202 V CB 1.392 33.099 31.823 -0.194 0.000 0.982 202 V HN 0.670 nan 8.190 nan 0.000 0.443 203 A N 3.474 126.186 122.820 -0.180 0.000 2.340 203 A HA 1.029 5.349 4.320 0.000 0.000 0.331 203 A C 0.167 177.555 177.584 -0.326 0.000 1.140 203 A CA -0.029 51.828 52.037 -0.300 0.000 0.801 203 A CB 1.752 20.351 19.000 -0.669 0.000 1.234 203 A HN 1.360 nan 8.150 nan 0.000 0.469 204 G N -0.875 107.764 108.800 -0.267 0.000 2.547 204 G HA2 0.510 4.470 3.960 0.000 0.000 0.291 204 G HA3 0.510 4.470 3.960 0.000 0.000 0.291 204 G C -1.719 173.050 174.900 -0.218 0.000 1.471 204 G CA -0.450 44.503 45.100 -0.246 0.000 0.798 204 G HN 0.969 nan 8.290 nan 0.000 0.504 205 V N 2.304 122.075 119.914 -0.239 0.000 2.368 205 V HA 0.401 4.521 4.120 0.000 0.000 0.266 205 V C 1.296 177.253 176.094 -0.228 0.000 1.045 205 V CA 0.047 62.165 62.300 -0.304 0.000 0.899 205 V CB 0.481 32.004 31.823 -0.500 0.000 1.006 205 V HN 1.128 nan 8.190 nan 0.000 0.470 206 T N 3.313 117.767 114.554 -0.166 0.000 2.785 206 T HA 0.044 4.394 4.350 0.000 0.000 0.341 206 T C 0.195 174.867 174.700 -0.047 0.000 1.093 206 T CA -0.357 61.687 62.100 -0.093 0.000 1.103 206 T CB 0.154 68.990 68.868 -0.054 0.000 1.011 206 T HN 0.594 nan 8.240 nan 0.000 0.549 207 K N 1.443 121.832 120.400 -0.019 0.000 2.447 207 K HA 0.323 4.643 4.320 0.000 0.000 0.281 207 K C 0.982 177.598 176.600 0.027 0.000 1.031 207 K CA -0.082 56.215 56.287 0.016 0.000 1.019 207 K CB 0.227 32.725 32.500 -0.004 0.000 0.918 207 K HN 0.797 nan 8.250 nan 0.000 0.476 208 G N 2.200 111.044 108.800 0.073 0.000 2.467 208 G HA2 0.078 4.038 3.960 0.000 0.000 0.257 208 G HA3 0.078 4.038 3.960 0.000 0.000 0.257 208 G C -0.028 174.859 174.900 -0.023 0.000 1.227 208 G CA -0.474 44.643 45.100 0.029 0.000 0.835 208 G HN 0.641 nan 8.290 nan 0.000 0.556 209 K N 1.350 121.725 120.400 -0.041 0.000 2.564 209 K HA 0.330 4.650 4.320 0.000 0.000 0.201 209 K C 1.187 177.763 176.600 -0.039 0.000 1.086 209 K CA 0.062 56.328 56.287 -0.036 0.000 1.062 209 K CB 1.013 33.496 32.500 -0.029 0.000 0.849 209 K HN 0.978 nan 8.250 nan 0.000 0.529 210 G N 2.138 110.905 108.800 -0.055 0.000 2.575 210 G HA2 -0.360 3.600 3.960 0.000 0.000 0.267 210 G HA3 -0.360 3.600 3.960 0.000 0.000 0.267 210 G C 0.043 174.927 174.900 -0.026 0.000 1.264 210 G CA 0.119 45.190 45.100 -0.049 0.000 0.935 210 G HN 0.312 nan 8.290 nan 0.000 0.568 211 T N -1.330 113.217 114.554 -0.013 0.000 2.869 211 T HA 0.658 5.008 4.350 0.000 0.000 0.295 211 T C -0.180 174.526 174.700 0.010 0.000 0.987 211 T CA 0.043 62.148 62.100 0.008 0.000 1.109 211 T CB 1.807 70.684 68.868 0.015 0.000 0.932 211 T HN 0.768 nan 8.240 nan 0.000 0.518 212 Q N 1.324 121.138 119.800 0.022 0.000 2.456 212 Q HA 0.583 4.923 4.340 0.000 0.000 0.283 212 Q C 0.259 176.291 176.000 0.054 0.000 1.084 212 Q CA -0.772 55.046 55.803 0.024 0.000 0.801 212 Q CB 2.146 30.887 28.738 0.005 0.000 1.434 212 Q HN 1.018 nan 8.270 nan 0.000 0.419 213 G N 0.713 109.547 108.800 0.058 0.000 2.616 213 G HA2 0.323 4.283 3.960 0.000 0.000 0.268 213 G HA3 0.323 4.283 3.960 0.000 0.000 0.268 213 G C -1.795 173.185 174.900 0.132 0.000 1.213 213 G CA -0.988 44.164 45.100 0.087 0.000 0.926 213 G HN 0.310 nan 8.290 nan 0.000 0.523 214 P HA -0.135 nan 4.420 nan 0.000 0.215 214 P C 2.175 179.601 177.300 0.210 0.000 1.157 214 P CA 0.826 64.082 63.100 0.260 0.000 0.874 214 P CB 0.050 31.851 31.700 0.167 0.000 0.790 215 V N 0.547 120.539 119.914 0.130 0.000 2.231 215 V HA -0.306 3.814 4.120 0.000 0.000 0.248 215 V C 2.507 178.648 176.094 0.079 0.000 1.054 215 V CA 2.279 64.637 62.300 0.097 0.000 1.015 215 V CB -1.049 30.816 31.823 0.070 0.000 0.638 215 V HN 0.184 nan 8.190 nan 0.000 0.444 216 K N -0.253 120.180 120.400 0.055 0.000 2.116 216 K HA -0.134 4.186 4.320 0.000 0.000 0.203 216 K C 2.409 178.997 176.600 -0.020 0.000 1.052 216 K CA 1.165 57.462 56.287 0.017 0.000 0.952 216 K CB -0.076 32.428 32.500 0.006 0.000 0.729 216 K HN 0.293 nan 8.250 nan 0.000 0.446 217 R N -0.997 119.494 120.500 -0.016 0.000 2.115 217 R HA -0.095 4.245 4.340 0.000 0.000 0.226 217 R C 0.695 176.775 176.300 -0.365 0.000 1.100 217 R CA 1.495 57.482 56.100 -0.189 0.000 0.980 217 R CB 0.071 30.280 30.300 -0.151 0.000 0.875 217 R HN 0.283 nan 8.270 nan 0.000 0.445 218 W N -1.782 119.520 121.300 0.005 0.000 2.555 218 W HA 0.366 5.026 4.660 0.000 0.000 0.324 218 W C 0.837 177.355 176.519 -0.001 0.000 0.973 218 W CA 0.261 57.606 57.345 0.000 0.000 1.481 218 W CB 1.113 30.577 29.460 0.007 0.000 1.064 218 W HN 0.267 nan 8.180 nan 0.000 0.543 219 G N 1.222 110.131 108.800 0.181 0.000 2.141 219 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 219 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 219 G C 0.246 175.212 174.900 0.111 0.000 0.982 219 G CA 0.016 45.186 45.100 0.116 0.000 0.662 219 G HN 0.440 nan 8.290 nan 0.000 0.527 220 V N -1.490 118.504 119.914 0.133 0.000 2.963 220 V HA 0.547 4.667 4.120 0.000 0.000 0.306 220 V C 0.840 176.974 176.094 0.067 0.000 1.077 220 V CA -0.144 62.208 62.300 0.086 0.000 1.124 220 V CB 0.735 32.605 31.823 0.078 0.000 0.987 220 V HN 0.511 nan 8.190 nan 0.000 0.487 221 Q N 1.870 121.699 119.800 0.049 0.000 2.526 221 Q HA 0.370 4.710 4.340 0.000 0.000 0.207 221 Q C -0.421 175.610 176.000 0.052 0.000 1.078 221 Q CA -0.407 55.423 55.803 0.046 0.000 1.041 221 Q CB 0.566 29.325 28.738 0.036 0.000 1.228 221 Q HN 0.736 nan 8.270 nan 0.000 0.603 222 K N 0.880 121.312 120.400 0.054 0.000 2.118 222 K HA 0.353 4.673 4.320 0.000 0.000 0.254 222 K C -0.353 176.290 176.600 0.072 0.000 0.961 222 K CA -0.816 55.510 56.287 0.065 0.000 0.876 222 K CB 1.136 33.672 32.500 0.060 0.000 1.077 222 K HN 0.348 nan 8.250 nan 0.000 0.440 223 R N 1.832 122.388 120.500 0.094 0.000 2.640 223 R HA 0.044 4.384 4.340 0.000 0.000 0.270 223 R C 0.111 176.486 176.300 0.125 0.000 1.024 223 R CA 0.273 56.443 56.100 0.117 0.000 1.085 223 R CB 0.192 30.592 30.300 0.167 0.000 0.963 223 R HN 0.301 nan 8.270 nan 0.000 0.426 224 K N 0.975 121.468 120.400 0.156 0.000 2.166 224 K HA 0.350 4.670 4.320 0.000 0.000 0.245 224 K C 0.864 177.525 176.600 0.102 0.000 0.967 224 K CA -0.025 56.336 56.287 0.123 0.000 0.863 224 K CB 1.619 34.184 32.500 0.108 0.000 1.107 224 K HN 0.764 nan 8.250 nan 0.000 0.436 225 G N 2.142 110.964 108.800 0.037 0.000 2.672 225 G HA2 -0.443 3.517 3.960 0.000 0.000 0.324 225 G HA3 -0.443 3.517 3.960 0.000 0.000 0.324 225 G C 1.073 175.929 174.900 -0.072 0.000 1.286 225 G CA 1.179 46.264 45.100 -0.025 0.000 1.004 225 G HN 0.698 nan 8.290 nan 0.000 0.548 226 K N -0.332 119.952 120.400 -0.193 0.000 2.152 226 K HA -0.183 4.137 4.320 0.000 0.000 0.206 226 K C 2.334 178.825 176.600 -0.180 0.000 1.048 226 K CA 1.993 58.152 56.287 -0.213 0.000 0.933 226 K CB -0.286 32.044 32.500 -0.284 0.000 0.721 226 K HN 0.673 nan 8.250 nan 0.000 0.447 227 H N -0.324 118.765 119.070 0.033 0.000 2.421 227 H HA -0.069 4.487 4.556 0.000 0.000 0.298 227 H C 1.893 177.278 175.328 0.095 0.000 1.087 227 H CA 1.308 57.382 56.048 0.044 0.000 1.330 227 H CB -0.270 29.500 29.762 0.012 0.000 1.388 227 H HN 0.358 nan 8.280 nan 0.000 0.526 228 A N 1.018 123.934 122.820 0.160 0.000 2.172 228 A HA -0.102 4.218 4.320 0.000 0.000 0.216 228 A C 2.222 179.875 177.584 0.115 0.000 1.154 228 A CA 0.885 53.003 52.037 0.135 0.000 0.701 228 A CB -0.220 18.833 19.000 0.089 0.000 0.789 228 A HN 0.294 nan 8.150 nan 0.000 0.465 229 R N -1.375 119.186 120.500 0.102 0.000 2.437 229 R HA 0.097 4.437 4.340 0.000 0.000 0.257 229 R C 1.183 177.553 176.300 0.117 0.000 0.927 229 R CA -0.044 56.105 56.100 0.082 0.000 1.078 229 R CB 0.215 30.541 30.300 0.043 0.000 1.161 229 R HN 0.375 nan 8.270 nan 0.000 0.529 230 Q N -0.549 119.374 119.800 0.203 0.000 2.311 230 Q HA 0.093 4.433 4.340 0.000 0.000 0.203 230 Q C 1.226 177.438 176.000 0.352 0.000 0.954 230 Q CA 1.344 57.321 55.803 0.289 0.000 0.885 230 Q CB 0.795 29.738 28.738 0.341 0.000 0.963 230 Q HN 0.511 nan 8.270 nan 0.000 0.471 231 G N -2.018 106.945 108.800 0.272 0.000 2.870 231 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 231 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 231 G C -0.687 173.995 174.900 -0.365 0.000 0.973 231 G CA -0.732 44.258 45.100 -0.184 0.000 0.807 231 G HN 0.088 nan 8.290 nan 0.000 0.573 232 W N 0.600 121.916 121.300 0.028 0.000 2.619 232 W HA 0.616 5.276 4.660 0.000 0.000 0.327 232 W C 0.460 176.999 176.519 0.034 0.000 1.027 232 W CA -0.745 56.616 57.345 0.027 0.000 1.233 232 W CB 1.355 30.830 29.460 0.025 0.000 1.370 232 W HN 0.029 nan 8.180 nan 0.000 0.453 233 R N 0.860 121.469 120.500 0.182 0.000 2.215 233 R HA 0.158 4.498 4.340 0.000 0.000 0.190 233 R C 0.959 177.328 176.300 0.115 0.000 0.968 233 R CA 0.364 56.540 56.100 0.127 0.000 1.122 233 R CB 0.555 30.895 30.300 0.068 0.000 1.151 233 R HN 0.246 nan 8.270 nan 0.000 0.582 234 R N 1.059 121.620 120.500 0.101 0.000 2.816 234 R HA 0.317 4.657 4.340 0.000 0.000 0.382 234 R C -0.617 175.744 176.300 0.102 0.000 1.140 234 R CA -0.169 55.985 56.100 0.089 0.000 1.050 234 R CB 1.010 31.348 30.300 0.063 0.000 1.396 234 R HN -0.132 nan 8.270 nan 0.000 0.583 235 R N 1.312 121.898 120.500 0.145 0.000 2.599 235 R HA 0.419 4.759 4.340 0.000 0.000 0.295 235 R C 0.466 176.836 176.300 0.118 0.000 0.963 235 R CA -0.802 55.391 56.100 0.155 0.000 0.883 235 R CB 1.908 32.366 30.300 0.263 0.000 1.171 235 R HN 0.155 nan 8.270 nan 0.000 0.450 236 I N -0.928 119.684 120.570 0.070 0.000 3.194 236 I HA 0.188 4.358 4.170 0.000 0.000 0.283 236 I C 1.269 177.380 176.117 -0.010 0.000 1.199 236 I CA 0.007 61.320 61.300 0.022 0.000 1.328 236 I CB 0.571 38.569 38.000 -0.003 0.000 1.404 236 I HN 0.688 nan 8.210 nan 0.000 0.618 237 G N 2.675 111.444 108.800 -0.053 0.000 2.421 237 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 237 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 237 G C 0.476 175.319 174.900 -0.095 0.000 1.171 237 G CA 0.906 45.944 45.100 -0.102 0.000 0.775 237 G HN 0.996 nan 8.290 nan 0.000 0.543 238 N N -1.605 117.055 118.700 -0.068 0.000 2.710 238 N HA 0.169 4.909 4.740 0.000 0.000 0.257 238 N C -0.122 175.359 175.510 -0.049 0.000 1.327 238 N CA -0.700 52.314 53.050 -0.060 0.000 0.861 238 N CB 0.957 39.403 38.487 -0.068 0.000 1.532 238 N HN -0.033 nan 8.380 nan 0.000 0.499 239 L N 0.013 121.210 121.223 -0.043 0.000 2.591 239 L HA 0.360 4.700 4.340 0.000 0.000 0.228 239 L C 1.080 177.925 176.870 -0.041 0.000 1.133 239 L CA 0.579 55.394 54.840 -0.042 0.000 0.880 239 L CB -0.739 41.301 42.059 -0.033 0.000 1.033 239 L HN 0.941 nan 8.230 nan 0.000 0.450 240 G N -0.407 108.371 108.800 -0.037 0.000 2.369 240 G HA2 0.061 4.021 3.960 0.000 0.000 0.307 240 G HA3 0.061 4.021 3.960 0.000 0.000 0.307 240 G C -3.036 171.862 174.900 -0.002 0.000 1.327 240 G CA -0.928 44.159 45.100 -0.022 0.000 0.963 240 G HN -0.177 nan 8.290 nan 0.000 0.590 241 P HA 0.157 nan 4.420 nan 0.000 0.275 241 P C 0.436 177.820 177.300 0.140 0.000 1.266 241 P CA -0.445 62.700 63.100 0.074 0.000 0.793 241 P CB 0.928 32.668 31.700 0.067 0.000 1.074 242 W N 0.771 122.057 121.300 -0.024 0.000 2.355 242 W HA -0.027 4.633 4.660 0.000 0.000 0.309 242 W C -0.094 176.414 176.519 -0.017 0.000 1.206 242 W CA 1.287 58.620 57.345 -0.019 0.000 1.284 242 W CB -0.462 28.987 29.460 -0.018 0.000 1.145 242 W HN 0.291 nan 8.180 nan 0.000 0.502 243 N N 0.685 119.551 118.700 0.275 0.000 2.258 243 N HA 0.208 4.948 4.740 0.000 0.000 0.299 243 N C -2.546 173.009 175.510 0.075 0.000 1.047 243 N CA -1.130 52.005 53.050 0.140 0.000 0.814 243 N CB 2.148 40.663 38.487 0.048 0.000 1.413 243 N HN -0.208 nan 8.380 nan 0.000 0.478 244 P HA 0.112 nan 4.420 nan 0.000 0.271 244 P C -0.420 176.926 177.300 0.077 0.000 1.216 244 P CA -0.172 62.962 63.100 0.056 0.000 0.776 244 P CB 0.587 32.306 31.700 0.030 0.000 0.881 245 S N 3.448 119.203 115.700 0.091 0.000 4.175 245 S HA 0.157 4.627 4.470 0.000 0.000 0.193 245 S C 0.629 175.255 174.600 0.043 0.000 1.373 245 S CA -0.418 57.836 58.200 0.089 0.000 0.908 245 S CB -1.009 62.258 63.200 0.111 0.000 1.547 245 S HN 0.531 nan 8.310 nan 0.000 0.440 246 R N -1.763 118.754 120.500 0.028 0.000 2.753 246 R HA 0.405 4.745 4.340 0.000 0.000 0.272 246 R C -2.062 174.240 176.300 0.002 0.000 1.034 246 R CA -0.974 55.133 56.100 0.012 0.000 0.869 246 R CB 0.448 30.756 30.300 0.013 0.000 1.264 246 R HN 0.013 nan 8.270 nan 0.000 0.481 247 V N 2.403 122.313 119.914 -0.006 0.000 2.406 247 V HA 0.345 4.465 4.120 0.000 0.000 0.272 247 V C 0.640 176.723 176.094 -0.019 0.000 1.043 247 V CA -0.486 61.804 62.300 -0.016 0.000 0.915 247 V CB 1.055 32.867 31.823 -0.019 0.000 0.988 247 V HN 0.545 nan 8.190 nan 0.000 0.466 248 R N 2.696 123.179 120.500 -0.028 0.000 2.438 248 R HA 0.124 4.464 4.340 0.000 0.000 0.287 248 R C 1.584 177.854 176.300 -0.049 0.000 1.077 248 R CA 0.400 56.481 56.100 -0.032 0.000 1.034 248 R CB 0.936 31.215 30.300 -0.035 0.000 0.993 248 R HN 0.932 nan 8.270 nan 0.000 0.459 249 S N 0.557 116.235 115.700 -0.038 0.000 2.493 249 S HA -0.145 4.325 4.470 0.000 0.000 0.243 249 S C 1.557 176.102 174.600 -0.091 0.000 0.991 249 S CA 1.539 59.714 58.200 -0.041 0.000 0.957 249 S CB -0.296 62.898 63.200 -0.010 0.000 0.756 249 S HN 0.814 nan 8.310 nan 0.000 0.521 250 T N -0.067 114.423 114.554 -0.106 0.000 3.148 250 T HA 0.221 4.571 4.350 0.000 0.000 0.253 250 T C 0.656 175.197 174.700 -0.264 0.000 1.134 250 T CA 0.203 62.205 62.100 -0.164 0.000 1.051 250 T CB -0.768 68.036 68.868 -0.107 0.000 0.959 250 T HN 0.561 nan 8.240 nan 0.000 0.525 251 V N 0.960 120.732 119.914 -0.236 0.000 2.546 251 V HA 0.531 4.651 4.120 0.000 0.000 0.284 251 V C -2.618 173.216 176.094 -0.434 0.000 1.050 251 V CA -2.665 59.473 62.300 -0.270 0.000 0.981 251 V CB 0.884 32.612 31.823 -0.158 0.000 0.990 251 V HN 0.078 nan 8.190 nan 0.000 0.474 252 P HA 0.224 nan 4.420 nan 0.000 0.265 252 P C -0.816 176.296 177.300 -0.314 0.000 1.222 252 P CA 0.334 62.945 63.100 -0.814 0.000 0.767 252 P CB 0.449 31.830 31.700 -0.532 0.000 0.801 253 Q N 0.771 120.480 119.800 -0.151 0.000 2.484 253 Q HA 0.261 4.601 4.340 0.000 0.000 0.285 253 Q C -0.048 176.104 176.000 0.253 0.000 1.097 253 Q CA -1.022 54.826 55.803 0.075 0.000 0.802 253 Q CB 1.992 30.755 28.738 0.040 0.000 1.444 253 Q HN 0.470 nan 8.270 nan 0.000 0.429 254 Q N 0.295 120.198 119.800 0.172 0.000 2.524 254 Q HA 0.376 4.716 4.340 0.000 0.000 0.246 254 Q C -0.386 175.709 176.000 0.157 0.000 1.063 254 Q CA 1.021 56.919 55.803 0.158 0.000 0.945 254 Q CB 0.529 29.325 28.738 0.098 0.000 1.292 254 Q HN 0.812 nan 8.270 nan 0.000 0.518 255 G N 1.383 110.256 108.800 0.121 0.000 2.356 255 G HA2 -0.042 3.918 3.960 0.000 0.000 0.288 255 G HA3 -0.042 3.918 3.960 0.000 0.000 0.288 255 G C -1.531 173.415 174.900 0.077 0.000 1.302 255 G CA -0.838 44.325 45.100 0.105 0.000 0.887 255 G HN 0.548 nan 8.290 nan 0.000 0.521 256 Q N 0.774 120.621 119.800 0.078 0.000 2.286 256 Q HA 0.429 4.769 4.340 0.000 0.000 0.290 256 Q C 0.165 176.215 176.000 0.083 0.000 1.049 256 Q CA 1.056 56.894 55.803 0.057 0.000 0.923 256 Q CB 0.629 29.406 28.738 0.066 0.000 1.183 256 Q HN 0.976 nan 8.270 nan 0.000 0.383 257 T N -0.282 114.288 114.554 0.026 0.000 2.937 257 T HA 0.708 5.058 4.350 0.000 0.000 0.297 257 T C 0.046 174.731 174.700 -0.026 0.000 0.991 257 T CA -0.082 62.050 62.100 0.054 0.000 0.990 257 T CB 1.515 70.374 68.868 -0.015 0.000 0.991 257 T HN 0.832 nan 8.240 nan 0.000 0.440 258 G N 1.785 110.561 108.800 -0.040 0.000 2.661 258 G HA2 0.246 4.206 3.960 0.000 0.000 0.685 258 G HA3 0.246 4.206 3.960 0.000 0.000 0.685 258 G C -0.427 174.189 174.900 -0.474 0.000 1.298 258 G CA -0.092 44.907 45.100 -0.169 0.000 0.855 258 G HN 2.051 nan 8.290 nan 0.000 0.560 259 Y N -0.100 119.984 120.300 -0.359 0.000 3.234 259 Y HA -0.215 4.335 4.550 0.000 0.000 0.207 259 Y C 0.458 176.132 175.900 -0.376 0.000 1.316 259 Y CA 1.851 59.769 58.100 -0.304 0.000 1.309 259 Y CB -1.746 36.565 38.460 -0.250 0.000 1.408 259 Y HN 0.960 nan 8.280 nan 0.000 0.544 260 H N -0.532 118.444 119.070 -0.157 0.000 2.731 260 H HA 0.501 5.057 4.556 0.000 0.000 0.368 260 H C -0.187 175.023 175.328 -0.197 0.000 1.168 260 H CA -0.632 55.327 56.048 -0.149 0.000 1.181 260 H CB 1.112 30.826 29.762 -0.081 0.000 1.743 260 H HN 0.381 nan 8.280 nan 0.000 0.547 261 Q N 1.960 121.742 119.800 -0.030 0.000 2.293 261 Q HA 0.330 4.670 4.340 0.000 0.000 0.251 261 Q C -0.755 175.221 176.000 -0.040 0.000 0.930 261 Q CA -0.695 55.048 55.803 -0.100 0.000 0.893 261 Q CB 0.621 29.284 28.738 -0.125 0.000 1.215 261 Q HN 0.491 nan 8.270 nan 0.000 0.425 262 R N 2.344 122.800 120.500 -0.074 0.000 2.651 262 R HA 0.392 4.732 4.340 0.000 0.000 0.278 262 R C -1.400 174.864 176.300 -0.060 0.000 1.010 262 R CA -0.674 55.412 56.100 -0.024 0.000 0.896 262 R CB 2.402 32.681 30.300 -0.035 0.000 1.211 262 R HN 0.645 nan 8.270 nan 0.000 0.456 263 T N 1.745 116.295 114.554 -0.007 0.000 2.893 263 T HA 0.193 4.543 4.350 0.000 0.000 0.324 263 T C -0.253 174.473 174.700 0.042 0.000 1.082 263 T CA -0.475 61.629 62.100 0.005 0.000 0.983 263 T CB 0.958 69.853 68.868 0.045 0.000 1.005 263 T HN 0.378 nan 8.240 nan 0.000 0.475 264 E N 3.416 123.630 120.200 0.023 0.000 2.129 264 E HA 0.305 4.655 4.350 0.000 0.000 0.283 264 E C -0.300 176.332 176.600 0.054 0.000 1.080 264 E CA -0.664 55.755 56.400 0.032 0.000 0.867 264 E CB 0.318 30.021 29.700 0.005 0.000 1.056 264 E HN 0.290 nan 8.360 nan 0.000 0.404 265 L N 4.135 125.390 121.223 0.053 0.000 2.464 265 L HA 0.077 4.417 4.340 0.000 0.000 0.264 265 L C 0.141 177.044 176.870 0.054 0.000 1.199 265 L CA 0.231 55.102 54.840 0.053 0.000 0.818 265 L CB 0.158 42.235 42.059 0.030 0.000 1.102 265 L HN 0.651 nan 8.230 nan 0.000 0.473 266 N N 1.291 120.028 118.700 0.062 0.000 2.652 266 N HA -0.202 4.538 4.740 0.000 0.000 0.281 266 N C -0.828 174.787 175.510 0.174 0.000 1.084 266 N CA 0.712 53.801 53.050 0.066 0.000 0.775 266 N CB -0.789 37.621 38.487 -0.128 0.000 0.923 266 N HN 0.373 nan 8.380 nan 0.000 0.558 267 K N 1.380 121.929 120.400 0.249 0.000 2.240 267 K HA 0.252 4.572 4.320 0.000 0.000 0.271 267 K C 0.671 177.448 176.600 0.296 0.000 1.018 267 K CA -0.495 55.935 56.287 0.237 0.000 0.874 267 K CB 1.957 34.553 32.500 0.161 0.000 1.098 267 K HN 0.303 nan 8.250 nan 0.000 0.458 268 R N 3.797 124.455 120.500 0.263 0.000 2.298 268 R HA 0.200 4.540 4.340 0.000 0.000 0.310 268 R C -0.277 176.014 176.300 -0.015 0.000 1.068 268 R CA -0.385 55.720 56.100 0.008 0.000 0.957 268 R CB 0.356 30.632 30.300 -0.040 0.000 1.003 268 R HN 0.494 nan 8.270 nan 0.000 0.454 269 L N 7.047 128.226 121.223 -0.072 0.000 2.363 269 L HA 0.112 4.452 4.340 0.000 0.000 0.286 269 L C 1.256 178.090 176.870 -0.060 0.000 1.106 269 L CA -0.561 54.245 54.840 -0.056 0.000 0.859 269 L CB 0.669 42.678 42.059 -0.083 0.000 1.223 269 L HN 0.708 nan 8.230 nan 0.000 0.446 270 I N 1.158 121.714 120.570 -0.023 0.000 2.493 270 I HA -0.072 4.098 4.170 0.000 0.000 0.254 270 I C 0.575 176.689 176.117 -0.005 0.000 1.160 270 I CA 1.233 62.526 61.300 -0.011 0.000 1.445 270 I CB -0.817 37.193 38.000 0.017 0.000 1.086 270 I HN 0.715 nan 8.210 nan 0.000 0.433 271 D N -0.993 119.405 120.400 -0.004 0.000 2.738 271 D HA 0.259 4.899 4.640 0.000 0.000 0.229 271 D C -1.078 175.188 176.300 -0.058 0.000 1.200 271 D CA -0.397 53.597 54.000 -0.011 0.000 0.746 271 D CB 0.992 41.820 40.800 0.047 0.000 1.597 271 D HN -0.056 nan 8.370 nan 0.000 0.471 272 I N 3.334 123.819 120.570 -0.143 0.000 2.503 272 I HA 0.560 4.730 4.170 0.000 0.000 0.277 272 I C 1.027 176.906 176.117 -0.396 0.000 1.078 272 I CA -0.467 60.680 61.300 -0.255 0.000 1.184 272 I CB 1.117 38.996 38.000 -0.200 0.000 1.353 272 I HN 0.385 nan 8.210 nan 0.000 0.490 273 G N 3.920 112.224 108.800 -0.827 0.000 2.782 273 G HA2 0.652 4.612 3.960 0.000 0.000 0.201 273 G HA3 0.652 4.612 3.960 0.000 0.000 0.201 273 G C -0.915 173.457 174.900 -0.880 0.000 1.374 273 G CA -0.169 44.400 45.100 -0.885 0.000 1.039 273 G HN 0.513 nan 8.290 nan 0.000 0.576 274 E N -2.476 117.415 120.200 -0.515 0.000 2.478 274 E HA 0.472 4.822 4.350 0.000 0.000 0.293 274 E C -0.239 176.456 176.600 0.158 0.000 1.011 274 E CA 0.168 56.514 56.400 -0.089 0.000 0.834 274 E CB 0.933 30.588 29.700 -0.076 0.000 1.226 274 E HN 1.663 nan 8.360 nan 0.000 0.419 275 G N 3.182 112.131 108.800 0.248 0.000 2.301 275 G HA2 -0.062 3.898 3.960 0.000 0.000 0.194 275 G HA3 -0.062 3.898 3.960 0.000 0.000 0.194 275 G C -0.634 174.383 174.900 0.195 0.000 1.266 275 G CA 0.185 45.399 45.100 0.191 0.000 1.210 275 G HN 0.720 nan 8.290 nan 0.000 0.524 276 D N -0.346 120.126 120.400 0.119 0.000 2.540 276 D HA 0.248 4.888 4.640 0.000 0.000 0.229 276 D C 1.164 177.458 176.300 -0.011 0.000 1.250 276 D CA 0.540 54.568 54.000 0.046 0.000 0.817 276 D CB 0.417 41.236 40.800 0.032 0.000 1.060 276 D HN 0.463 nan 8.370 nan 0.000 0.508 277 E N 1.291 121.504 120.200 0.022 0.000 2.130 277 E HA -0.100 4.250 4.350 0.000 0.000 0.196 277 E C -0.673 175.851 176.600 -0.127 0.000 0.998 277 E CA 1.793 58.182 56.400 -0.018 0.000 0.806 277 E CB -0.603 29.141 29.700 0.072 0.000 0.738 277 E HN 0.408 nan 8.360 nan 0.000 0.459 278 P HA 0.008 nan 4.420 nan 0.000 0.234 278 P C -0.096 177.139 177.300 -0.109 0.000 1.175 278 P CA 0.606 63.547 63.100 -0.266 0.000 0.801 278 P CB 0.229 31.587 31.700 -0.572 0.000 0.891 279 T N 1.240 115.727 114.554 -0.112 0.000 2.939 279 T HA 0.083 4.433 4.350 0.000 0.000 0.319 279 T C 0.436 174.872 174.700 -0.440 0.000 1.082 279 T CA 0.375 62.321 62.100 -0.257 0.000 1.133 279 T CB 0.658 69.433 68.868 -0.156 0.000 1.019 279 T HN -0.224 nan 8.240 nan 0.000 0.548 280 V N 2.887 122.283 119.914 -0.862 0.000 2.617 280 V HA 0.170 4.290 4.120 0.000 0.000 0.298 280 V C 0.306 176.186 176.094 -0.357 0.000 1.048 280 V CA -0.825 61.142 62.300 -0.555 0.000 0.964 280 V CB 1.732 33.186 31.823 -0.615 0.000 1.004 280 V HN 0.843 nan 8.190 nan 0.000 0.466 281 D N 3.063 123.342 120.400 -0.202 0.000 2.487 281 D HA 0.297 4.937 4.640 0.000 0.000 0.243 281 D C 1.077 177.309 176.300 -0.112 0.000 1.154 281 D CA 1.662 55.586 54.000 -0.125 0.000 0.876 281 D CB 1.127 41.884 40.800 -0.072 0.000 1.161 281 D HN 0.976 nan 8.370 nan 0.000 0.478 282 G N 1.666 110.413 108.800 -0.089 0.000 2.217 282 G HA2 -0.061 3.899 3.960 0.000 0.000 0.246 282 G HA3 -0.061 3.899 3.960 0.000 0.000 0.246 282 G C 0.638 175.500 174.900 -0.064 0.000 0.990 282 G CA 0.193 45.257 45.100 -0.060 0.000 0.627 282 G HN 1.339 nan 8.290 nan 0.000 0.522 283 G N -1.267 107.458 108.800 -0.124 0.000 2.712 283 G HA2 0.228 4.188 3.960 0.000 0.000 0.686 283 G HA3 0.228 4.188 3.960 0.000 0.000 0.686 283 G C -0.260 174.596 174.900 -0.073 0.000 1.181 283 G CA -0.199 44.840 45.100 -0.102 0.000 0.762 283 G HN 1.182 nan 8.290 nan 0.000 0.641 284 F N 0.656 120.661 119.950 0.092 0.000 2.543 284 F HA 0.303 4.830 4.527 0.000 0.000 0.375 284 F C 1.704 177.571 175.800 0.112 0.000 1.075 284 F CA -0.280 57.777 58.000 0.095 0.000 1.225 284 F CB 0.887 39.961 39.000 0.123 0.000 1.099 284 F HN 0.384 nan 8.300 nan 0.000 0.561 285 V N 5.617 125.685 119.914 0.256 0.000 2.644 285 V HA -0.163 3.957 4.120 0.000 0.000 0.305 285 V C 0.756 176.959 176.094 0.182 0.000 1.053 285 V CA -0.043 62.357 62.300 0.166 0.000 1.186 285 V CB -0.093 31.799 31.823 0.115 0.000 0.895 285 V HN 0.971 nan 8.190 nan 0.000 0.490 286 N N 2.187 120.970 118.700 0.138 0.000 2.708 286 N HA -0.265 4.476 4.740 0.000 0.000 0.251 286 N C -0.087 175.538 175.510 0.192 0.000 1.123 286 N CA 1.903 55.028 53.050 0.124 0.000 0.739 286 N CB -0.965 37.582 38.487 0.099 0.000 1.113 286 N HN 0.936 nan 8.380 nan 0.000 0.561 287 Y N -1.138 119.212 120.300 0.084 0.000 3.274 287 Y HA 0.518 5.068 4.550 0.000 0.000 0.174 287 Y C 1.393 177.350 175.900 0.095 0.000 0.880 287 Y CA 1.552 59.704 58.100 0.087 0.000 1.793 287 Y CB 0.361 38.885 38.460 0.108 0.000 1.409 287 Y HN 0.125 nan 8.280 nan 0.000 0.368 288 G N 0.418 109.363 108.800 0.242 0.000 2.439 288 G HA2 0.162 4.122 3.960 0.000 0.000 0.186 288 G HA3 0.162 4.122 3.960 0.000 0.000 0.186 288 G C -1.658 173.394 174.900 0.254 0.000 1.260 288 G CA -0.697 44.456 45.100 0.087 0.000 1.020 288 G HN 0.175 nan 8.290 nan 0.000 0.470 289 E N -0.605 119.683 120.200 0.146 0.000 2.195 289 E HA 0.588 4.938 4.350 0.000 0.000 0.271 289 E C -0.856 175.882 176.600 0.230 0.000 0.923 289 E CA -0.811 55.679 56.400 0.149 0.000 0.790 289 E CB 2.955 32.682 29.700 0.045 0.000 1.155 289 E HN 0.315 nan 8.360 nan 0.000 0.402 290 V N 1.972 122.041 119.914 0.258 0.000 2.472 290 V HA 0.305 4.425 4.120 0.000 0.000 0.290 290 V C -0.534 175.646 176.094 0.144 0.000 1.037 290 V CA -0.272 62.179 62.300 0.251 0.000 0.908 290 V CB 1.519 33.512 31.823 0.284 0.000 0.985 290 V HN 0.772 nan 8.190 nan 0.000 0.454 291 D N 2.430 122.919 120.400 0.148 0.000 2.914 291 D HA 0.515 5.155 4.640 0.000 0.000 0.236 291 D C -0.204 176.175 176.300 0.131 0.000 1.405 291 D CA 0.764 54.837 54.000 0.121 0.000 0.900 291 D CB 0.295 41.143 40.800 0.080 0.000 1.518 291 D HN 0.919 nan 8.370 nan 0.000 0.548 292 G N 1.259 110.166 108.800 0.178 0.000 2.335 292 G HA2 0.338 4.298 3.960 0.000 0.000 0.291 292 G HA3 0.338 4.298 3.960 0.000 0.000 0.291 292 G C -2.975 172.039 174.900 0.190 0.000 1.261 292 G CA -0.789 44.402 45.100 0.152 0.000 0.871 292 G HN 0.043 nan 8.290 nan 0.000 0.491 293 P HA 0.368 nan 4.420 nan 0.000 0.262 293 P C -1.084 176.312 177.300 0.161 0.000 1.199 293 P CA 0.484 63.629 63.100 0.075 0.000 0.763 293 P CB -0.076 31.666 31.700 0.070 0.000 0.790 294 Y N 0.613 120.937 120.300 0.039 0.000 2.705 294 Y HA 0.882 5.432 4.550 0.000 0.000 0.332 294 Y C -0.935 174.955 175.900 -0.016 0.000 1.157 294 Y CA -1.187 56.933 58.100 0.032 0.000 1.091 294 Y CB 0.795 39.280 38.460 0.042 0.000 1.301 294 Y HN 0.145 nan 8.280 nan 0.000 0.488 295 T N 2.297 117.049 114.554 0.330 0.000 2.993 295 T HA 0.477 4.827 4.350 0.000 0.000 0.312 295 T C -1.384 173.442 174.700 0.211 0.000 1.115 295 T CA -0.623 61.556 62.100 0.131 0.000 1.027 295 T CB 1.294 70.107 68.868 -0.093 0.000 1.116 295 T HN 0.673 nan 8.240 nan 0.000 0.464 296 L N 3.001 124.319 121.223 0.158 0.000 2.283 296 L HA 0.547 4.887 4.340 0.000 0.000 0.281 296 L C -0.295 176.610 176.870 0.058 0.000 1.033 296 L CA -0.891 54.013 54.840 0.106 0.000 0.848 296 L CB 1.141 43.270 42.059 0.116 0.000 1.226 296 L HN 0.352 nan 8.230 nan 0.000 0.429 297 V N 3.333 123.285 119.914 0.063 0.000 2.567 297 V HA 0.181 4.301 4.120 0.000 0.000 0.289 297 V C 0.454 176.581 176.094 0.054 0.000 1.049 297 V CA -0.672 61.672 62.300 0.073 0.000 0.969 297 V CB 1.881 33.778 31.823 0.123 0.000 0.995 297 V HN 0.618 nan 8.190 nan 0.000 0.471 298 K N 3.162 123.599 120.400 0.060 0.000 2.339 298 K HA 0.488 4.808 4.320 0.000 0.000 0.286 298 K C 0.759 177.392 176.600 0.055 0.000 1.050 298 K CA 0.923 57.245 56.287 0.059 0.000 0.956 298 K CB 0.177 32.721 32.500 0.074 0.000 0.990 298 K HN 1.044 nan 8.250 nan 0.000 0.475 299 G N 2.564 111.389 108.800 0.042 0.000 2.512 299 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 299 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 299 G C -0.646 174.261 174.900 0.012 0.000 1.199 299 G CA -0.074 45.043 45.100 0.029 0.000 0.941 299 G HN 0.874 nan 8.290 nan 0.000 0.569 300 S N -1.211 114.491 115.700 0.003 0.000 2.681 300 S HA 0.826 5.296 4.470 0.000 0.000 0.299 300 S C -0.479 174.106 174.600 -0.026 0.000 1.113 300 S CA -0.161 58.029 58.200 -0.017 0.000 1.013 300 S CB 2.368 65.554 63.200 -0.023 0.000 1.076 300 S HN 1.601 nan 8.310 nan 0.000 0.534 301 V N 2.255 122.140 119.914 -0.049 0.000 2.789 301 V HA 0.540 4.660 4.120 0.000 0.000 0.311 301 V C -2.316 173.727 176.094 -0.086 0.000 1.073 301 V CA -1.943 60.313 62.300 -0.073 0.000 0.921 301 V CB 1.886 33.653 31.823 -0.094 0.000 1.009 301 V HN 0.912 nan 8.190 nan 0.000 0.426 302 P HA 0.374 nan 4.420 nan 0.000 0.269 302 P C 0.181 177.416 177.300 -0.107 0.000 1.215 302 P CA 0.937 63.977 63.100 -0.099 0.000 0.780 302 P CB 0.801 32.435 31.700 -0.109 0.000 0.898 303 G N 2.052 110.800 108.800 -0.087 0.000 2.707 303 G HA2 -0.054 3.907 3.960 0.000 0.000 0.686 303 G HA3 -0.054 3.907 3.960 0.000 0.000 0.686 303 G C -3.212 171.658 174.900 -0.049 0.000 1.315 303 G CA -0.679 44.377 45.100 -0.073 0.000 0.832 303 G HN 0.633 nan 8.290 nan 0.000 0.573 304 P HA 0.408 nan 4.420 nan 0.000 0.285 304 P C -0.758 176.543 177.300 0.002 0.000 1.285 304 P CA -0.686 62.411 63.100 -0.004 0.000 0.854 304 P CB 1.030 32.745 31.700 0.024 0.000 1.180 305 D N 1.195 121.598 120.400 0.005 0.000 2.525 305 D HA -0.035 4.605 4.640 0.000 0.000 0.235 305 D C 0.852 177.238 176.300 0.144 0.000 1.137 305 D CA 0.874 54.883 54.000 0.016 0.000 0.868 305 D CB 0.221 41.053 40.800 0.053 0.000 1.180 305 D HN 0.463 nan 8.370 nan 0.000 0.465 306 K N -0.418 120.113 120.400 0.218 0.000 3.595 306 K HA -0.194 4.126 4.320 0.000 0.000 0.264 306 K C 0.689 177.471 176.600 0.304 0.000 1.163 306 K CA 0.630 57.114 56.287 0.328 0.000 1.011 306 K CB -0.678 31.967 32.500 0.243 0.000 1.297 306 K HN 0.403 nan 8.250 nan 0.000 0.520 307 R N 1.932 122.534 120.500 0.169 0.000 2.490 307 R HA 0.247 4.587 4.340 0.000 0.000 0.280 307 R C -0.180 176.133 176.300 0.020 0.000 1.077 307 R CA -0.397 55.769 56.100 0.110 0.000 1.065 307 R CB 0.467 30.780 30.300 0.020 0.000 1.003 307 R HN 0.133 nan 8.270 nan 0.000 0.470 308 L N 5.466 126.644 121.223 -0.075 0.000 2.453 308 L HA 0.178 4.518 4.340 0.000 0.000 0.272 308 L C -0.856 175.824 176.870 -0.317 0.000 1.182 308 L CA 0.224 54.823 54.840 -0.402 0.000 0.858 308 L CB 1.120 42.979 42.059 -0.333 0.000 1.120 308 L HN 0.423 nan 8.230 nan 0.000 0.474 309 V N 3.093 122.779 119.914 -0.379 0.000 2.876 309 V HA 0.717 4.837 4.120 0.000 0.000 0.312 309 V C -0.312 175.514 176.094 -0.446 0.000 1.085 309 V CA -0.992 61.075 62.300 -0.389 0.000 0.945 309 V CB 1.803 33.382 31.823 -0.407 0.000 1.017 309 V HN 0.827 nan 8.190 nan 0.000 0.428 310 R N 2.201 122.436 120.500 -0.441 0.000 2.732 310 R HA 0.733 5.073 4.340 0.000 0.000 0.278 310 R C -1.655 174.496 176.300 -0.248 0.000 0.976 310 R CA -0.433 55.528 56.100 -0.231 0.000 0.963 310 R CB 2.211 32.435 30.300 -0.127 0.000 1.150 310 R HN 0.745 nan 8.270 nan 0.000 0.478 311 F N 0.855 120.992 119.950 0.312 0.000 2.546 311 F HA 0.553 5.080 4.527 0.000 0.000 0.320 311 F C 0.499 176.524 175.800 0.374 0.000 1.076 311 F CA -0.818 57.319 58.000 0.228 0.000 0.928 311 F CB 1.648 40.547 39.000 -0.168 0.000 1.189 311 F HN 0.193 nan 8.300 nan 0.000 0.465 312 R N 2.465 123.240 120.500 0.458 0.000 2.604 312 R HA 0.483 4.823 4.340 0.000 0.000 0.270 312 R C -3.537 172.989 176.300 0.376 0.000 1.052 312 R CA -1.984 54.260 56.100 0.241 0.000 0.902 312 R CB 2.528 32.469 30.300 -0.600 0.000 1.233 312 R HN 0.263 nan 8.270 nan 0.000 0.455 313 P HA 0.050 nan 4.420 nan 0.000 0.267 313 P C -0.582 176.806 177.300 0.147 0.000 1.209 313 P CA 0.206 63.431 63.100 0.207 0.000 0.763 313 P CB 0.837 32.526 31.700 -0.018 0.000 0.816 314 A N 3.649 126.580 122.820 0.186 0.000 2.608 314 A HA -0.010 4.310 4.320 0.000 0.000 0.239 314 A C 1.418 179.041 177.584 0.064 0.000 1.018 314 A CA 0.545 52.658 52.037 0.126 0.000 0.766 314 A CB -0.471 18.623 19.000 0.157 0.000 0.928 314 A HN 0.572 nan 8.150 nan 0.000 0.512 315 V N 0.585 120.516 119.914 0.029 0.000 3.506 315 V HA 0.266 4.386 4.120 0.000 0.000 0.263 315 V C 0.760 176.859 176.094 0.008 0.000 1.203 315 V CA 1.047 63.353 62.300 0.011 0.000 1.133 315 V CB -0.903 30.913 31.823 -0.012 0.000 0.802 315 V HN 0.963 nan 8.190 nan 0.000 0.459 316 R N -0.202 120.302 120.500 0.006 0.000 2.837 316 R HA 0.544 4.884 4.340 0.000 0.000 0.245 316 R C -3.345 172.940 176.300 -0.025 0.000 1.712 316 R CA -1.235 54.861 56.100 -0.008 0.000 1.539 316 R CB 0.112 30.404 30.300 -0.013 0.000 1.490 316 R HN 0.241 nan 8.270 nan 0.000 0.667 317 P HA 0.285 nan 4.420 nan 0.000 0.276 317 P C -0.294 176.945 177.300 -0.103 0.000 1.244 317 P CA -0.649 62.402 63.100 -0.081 0.000 0.801 317 P CB 0.867 32.563 31.700 -0.007 0.000 1.006 318 N N -0.378 118.211 118.700 -0.185 0.000 2.463 318 N HA 0.072 4.812 4.740 0.000 0.000 0.183 318 N C -0.121 175.326 175.510 -0.106 0.000 1.064 318 N CA 0.661 53.633 53.050 -0.129 0.000 0.879 318 N CB 0.276 38.683 38.487 -0.133 0.000 1.148 318 N HN 0.450 nan 8.380 nan 0.000 0.451 319 D N 0.591 120.893 120.400 -0.163 0.000 2.442 319 D HA 0.194 4.835 4.640 0.000 0.000 0.254 319 D C -0.117 176.235 176.300 0.086 0.000 1.069 319 D CA -0.279 53.706 54.000 -0.025 0.000 1.017 319 D CB 1.217 42.029 40.800 0.020 0.000 1.172 319 D HN -0.173 nan 8.370 nan 0.000 0.561 320 Q N 0.355 120.233 119.800 0.129 0.000 2.235 320 Q HA 0.360 4.700 4.340 0.000 0.000 0.250 320 Q C -2.591 173.521 176.000 0.187 0.000 0.909 320 Q CA -1.690 54.191 55.803 0.129 0.000 0.910 320 Q CB 1.187 29.970 28.738 0.074 0.000 1.223 320 Q HN -0.046 nan 8.270 nan 0.000 0.432 321 P HA 0.137 nan 4.420 nan 0.000 0.265 321 P C -1.241 176.075 177.300 0.025 0.000 1.222 321 P CA 0.102 63.245 63.100 0.072 0.000 0.767 321 P CB 0.520 32.246 31.700 0.043 0.000 0.801 322 R N 3.442 123.937 120.500 -0.008 0.000 2.332 322 R HA 0.327 4.667 4.340 0.000 0.000 0.306 322 R C 0.074 176.350 176.300 -0.041 0.000 1.117 322 R CA -0.442 55.654 56.100 -0.008 0.000 1.108 322 R CB 0.103 30.410 30.300 0.012 0.000 1.126 322 R HN 0.443 nan 8.270 nan 0.000 0.548 323 L N 1.829 123.031 121.223 -0.035 0.000 2.489 323 L HA -0.042 4.298 4.340 0.000 0.000 0.285 323 L C 0.094 176.943 176.870 -0.036 0.000 1.259 323 L CA 0.169 54.984 54.840 -0.041 0.000 0.828 323 L CB 0.149 42.188 42.059 -0.032 0.000 1.094 323 L HN 0.671 nan 8.230 nan 0.000 0.524 324 D N 0.536 120.912 120.400 -0.039 0.000 3.306 324 D HA -0.144 4.496 4.640 0.000 0.000 0.194 324 D C -2.316 173.971 176.300 -0.021 0.000 1.231 324 D CA 0.062 54.043 54.000 -0.031 0.000 0.840 324 D CB -0.902 39.882 40.800 -0.027 0.000 0.851 324 D HN 0.289 nan 8.370 nan 0.000 0.406 325 P HA 0.070 nan 4.420 nan 0.000 0.272 325 P C -0.149 177.153 177.300 0.003 0.000 1.223 325 P CA -0.349 62.747 63.100 -0.008 0.000 0.784 325 P CB 0.677 32.371 31.700 -0.010 0.000 0.923 326 E N 1.441 121.648 120.200 0.011 0.000 2.257 326 E HA 0.174 4.524 4.350 0.000 0.000 0.278 326 E C -0.930 175.686 176.600 0.027 0.000 1.049 326 E CA -0.409 56.001 56.400 0.018 0.000 0.876 326 E CB 0.384 30.096 29.700 0.020 0.000 1.035 326 E HN 0.101 nan 8.360 nan 0.000 0.419 327 V N 7.319 127.252 119.914 0.031 0.000 2.270 327 V HA 0.170 4.290 4.120 0.000 0.000 0.263 327 V C 1.246 177.375 176.094 0.058 0.000 1.066 327 V CA -0.271 62.053 62.300 0.040 0.000 0.857 327 V CB 0.538 32.381 31.823 0.033 0.000 1.099 327 V HN 0.734 nan 8.190 nan 0.000 0.476 328 R N 2.242 122.787 120.500 0.075 0.000 2.148 328 R HA 0.009 4.349 4.340 0.000 0.000 0.227 328 R C -0.068 176.344 176.300 0.187 0.000 1.103 328 R CA 1.060 57.221 56.100 0.100 0.000 0.983 328 R CB 0.214 30.564 30.300 0.084 0.000 0.874 328 R HN 0.608 nan 8.270 nan 0.000 0.451 329 Y N -0.962 119.336 120.300 -0.002 0.000 2.424 329 Y HA 0.247 4.797 4.550 0.000 0.000 0.323 329 Y C -1.705 174.168 175.900 -0.045 0.000 1.174 329 Y CA -1.298 56.789 58.100 -0.021 0.000 1.060 329 Y CB 1.511 39.957 38.460 -0.023 0.000 1.314 329 Y HN -0.376 nan 8.280 nan 0.000 0.439 330 V N 5.254 124.749 119.914 -0.697 0.000 2.376 330 V HA 0.347 4.467 4.120 0.000 0.000 0.287 330 V C -0.009 175.463 176.094 -1.036 0.000 1.015 330 V CA -0.761 61.146 62.300 -0.655 0.000 0.834 330 V CB 1.457 33.100 31.823 -0.301 0.000 1.001 330 V HN 0.819 nan 8.190 nan 0.000 0.428 331 S N 4.217 119.303 115.700 -1.024 0.000 2.533 331 S HA 0.175 4.645 4.470 0.000 0.000 0.282 331 S C 0.907 175.282 174.600 -0.376 0.000 1.304 331 S CA -0.200 57.542 58.200 -0.763 0.000 1.063 331 S CB 0.096 62.814 63.200 -0.803 0.000 0.881 331 S HN 0.765 nan 8.310 nan 0.000 0.493 332 N N 2.998 121.563 118.700 -0.226 0.000 2.200 332 N HA 0.057 4.797 4.740 0.000 0.000 0.224 332 N C -0.113 175.335 175.510 -0.102 0.000 1.179 332 N CA -0.146 52.808 53.050 -0.160 0.000 0.877 332 N CB 0.490 38.902 38.487 -0.125 0.000 1.072 332 N HN 0.769 nan 8.380 nan 0.000 0.519 333 E N 1.476 121.646 120.200 -0.051 0.000 2.413 333 E HA 0.001 4.351 4.350 0.000 0.000 0.263 333 E C -0.045 176.540 176.600 -0.026 0.000 1.015 333 E CA 0.052 56.450 56.400 -0.003 0.000 0.916 333 E CB 0.724 30.461 29.700 0.062 0.000 0.947 333 E HN -0.037 nan 8.360 nan 0.000 0.440 334 S N 3.127 118.811 115.700 -0.027 0.000 2.558 334 S HA -0.052 4.418 4.470 0.000 0.000 0.291 334 S C 0.527 175.125 174.600 -0.004 0.000 1.306 334 S CA -0.261 57.917 58.200 -0.036 0.000 1.056 334 S CB 0.240 63.426 63.200 -0.023 0.000 0.836 334 S HN 0.560 nan 8.310 nan 0.000 0.504 335 N N 2.993 121.691 118.700 -0.003 0.000 2.313 335 N HA 0.136 4.876 4.740 0.000 0.000 0.207 335 N C -0.714 174.818 175.510 0.036 0.000 1.141 335 N CA 0.214 53.287 53.050 0.039 0.000 0.830 335 N CB 0.370 38.906 38.487 0.082 0.000 1.008 335 N HN 0.614 nan 8.380 nan 0.000 0.481 336 Q N -0.029 119.783 119.800 0.021 0.000 2.413 336 Q HA 0.653 4.994 4.340 0.000 0.000 0.258 336 Q C -0.039 175.971 176.000 0.016 0.000 1.037 336 Q CA -0.678 55.137 55.803 0.020 0.000 0.764 336 Q CB 1.819 30.565 28.738 0.013 0.000 1.217 336 Q HN 0.211 nan 8.270 nan 0.000 0.490 337 G N 0.000 108.811 108.800 0.019 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.110 45.100 0.016 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925