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 3cc7_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 31.698 31.700 -0.003 0.000 0.726 2 Q N 1.212 121.010 119.800 -0.002 0.000 2.667 2 Q HA -0.099 4.241 4.340 0.000 0.000 0.210 2 Q C -2.218 173.781 176.000 -0.002 0.000 1.417 2 Q CA -0.141 55.660 55.803 -0.003 0.000 0.607 2 Q CB -0.332 28.402 28.738 -0.007 0.000 0.739 2 Q HN 0.150 nan 8.270 nan 0.000 0.315 3 P HA 0.037 nan 4.420 nan 0.000 0.267 3 P C -0.614 176.686 177.300 0.000 0.000 1.201 3 P CA -0.015 63.085 63.100 0.001 0.000 0.775 3 P CB 0.720 32.422 31.700 0.003 0.000 0.854 4 S N 1.957 117.658 115.700 0.001 0.000 2.614 4 S HA 0.496 4.966 4.470 0.000 0.000 0.265 4 S C 0.134 174.736 174.600 0.004 0.000 1.303 4 S CA -0.397 57.803 58.200 0.002 0.000 1.000 4 S CB 0.488 63.689 63.200 0.002 0.000 0.935 4 S HN 0.531 nan 8.310 nan 0.000 0.551 5 R N 1.102 121.605 120.500 0.005 0.000 2.764 5 R HA 0.281 4.621 4.340 0.000 0.000 0.250 5 R C -3.383 172.924 176.300 0.010 0.000 1.122 5 R CA -1.140 54.965 56.100 0.009 0.000 1.022 5 R CB 0.432 30.737 30.300 0.008 0.000 1.266 5 R HN 0.472 nan 8.270 nan 0.000 0.454 6 P HA 0.182 nan 4.420 nan 0.000 0.269 6 P C -0.823 176.491 177.300 0.023 0.000 1.215 6 P CA -0.404 62.709 63.100 0.021 0.000 0.780 6 P CB 0.474 32.191 31.700 0.028 0.000 0.898 7 R N 1.130 121.643 120.500 0.022 0.000 2.827 7 R HA 0.265 4.605 4.340 0.000 0.000 0.269 7 R C -0.139 176.190 176.300 0.049 0.000 1.048 7 R CA -0.215 55.896 56.100 0.018 0.000 1.173 7 R CB -0.182 30.117 30.300 -0.002 0.000 1.070 7 R HN 0.144 nan 8.270 nan 0.000 0.498 8 K N 1.576 122.007 120.400 0.051 0.000 2.292 8 K HA 0.332 4.652 4.320 0.000 0.000 0.290 8 K C 0.413 177.157 176.600 0.239 0.000 1.083 8 K CA 0.739 57.097 56.287 0.118 0.000 0.918 8 K CB 0.326 32.892 32.500 0.109 0.000 1.089 8 K HN 0.914 nan 8.250 nan 0.000 0.473 9 G N 1.496 110.447 108.800 0.252 0.000 2.781 9 G HA2 -0.227 3.733 3.960 0.000 0.000 0.683 9 G HA3 -0.227 3.733 3.960 0.000 0.000 0.683 9 G C -0.594 174.501 174.900 0.326 0.000 1.390 9 G CA -0.382 44.930 45.100 0.353 0.000 0.850 9 G HN 0.557 nan 8.290 nan 0.000 0.557 10 S N -0.891 115.011 115.700 0.335 0.000 2.541 10 S HA 0.589 5.059 4.470 0.000 0.000 0.283 10 S C 1.021 175.854 174.600 0.388 0.000 1.196 10 S CA -0.737 57.657 58.200 0.323 0.000 1.062 10 S CB 1.174 64.604 63.200 0.383 0.000 1.009 10 S HN 0.970 nan 8.310 nan 0.000 0.502 11 L N 4.852 126.219 121.223 0.240 0.000 2.612 11 L HA 0.343 4.683 4.340 0.000 0.000 0.230 11 L C 2.041 178.972 176.870 0.102 0.000 1.140 11 L CA 0.809 55.759 54.840 0.183 0.000 0.896 11 L CB -0.734 41.374 42.059 0.081 0.000 1.065 11 L HN 0.941 nan 8.230 nan 0.000 0.447 12 G N -2.070 106.764 108.800 0.057 0.000 2.880 12 G HA2 -0.100 3.860 3.960 0.000 0.000 0.209 12 G HA3 -0.100 3.860 3.960 0.000 0.000 0.209 12 G C 0.620 175.261 174.900 -0.433 0.000 1.157 12 G CA -0.013 44.952 45.100 -0.224 0.000 0.779 12 G HN 0.287 nan 8.290 nan 0.000 0.539 13 F N 1.392 121.336 119.950 -0.010 0.000 2.963 13 F HA 0.501 5.028 4.527 0.000 0.000 0.321 13 F C 1.104 176.846 175.800 -0.097 0.000 1.234 13 F CA -1.007 56.952 58.000 -0.069 0.000 1.296 13 F CB 0.893 39.828 39.000 -0.110 0.000 0.981 13 F HN 0.076 nan 8.300 nan 0.000 0.507 14 G N 0.342 109.180 108.800 0.063 0.000 2.644 14 G HA2 0.659 4.619 3.960 0.000 0.000 0.307 14 G HA3 0.659 4.619 3.960 0.000 0.000 0.307 14 G C -2.378 172.533 174.900 0.019 0.000 1.250 14 G CA -1.338 43.792 45.100 0.050 0.000 0.996 14 G HN -0.026 nan 8.290 nan 0.000 0.489 15 P HA 0.338 nan 4.420 nan 0.000 0.275 15 P C -0.599 176.701 177.300 -0.001 0.000 1.228 15 P CA -0.550 62.580 63.100 0.050 0.000 0.786 15 P CB 1.330 33.063 31.700 0.056 0.000 0.927 16 R N 1.596 122.097 120.500 0.000 0.000 3.688 16 R HA 0.104 4.444 4.340 0.000 0.000 0.194 16 R C 0.689 177.007 176.300 0.030 0.000 1.677 16 R CA 0.089 56.088 56.100 -0.168 0.000 1.351 16 R CB -0.519 29.681 30.300 -0.167 0.000 1.338 16 R HN 0.478 nan 8.270 nan 0.000 0.731 17 K N -0.300 120.146 120.400 0.077 0.000 2.313 17 K HA 0.489 4.809 4.320 0.000 0.000 0.235 17 K C -0.547 176.231 176.600 0.296 0.000 1.035 17 K CA -1.081 55.313 56.287 0.179 0.000 0.868 17 K CB 1.388 33.955 32.500 0.111 0.000 1.232 17 K HN -0.005 nan 8.250 nan 0.000 0.459 18 R N 0.773 121.406 120.500 0.222 0.000 2.537 18 R HA 0.060 4.400 4.340 0.000 0.000 0.280 18 R C 0.065 176.503 176.300 0.231 0.000 1.058 18 R CA -0.145 56.115 56.100 0.266 0.000 1.057 18 R CB 0.960 31.381 30.300 0.202 0.000 0.973 18 R HN 0.603 nan 8.270 nan 0.000 0.438 19 S N 0.849 116.671 115.700 0.204 0.000 2.572 19 S HA -0.007 4.463 4.470 0.000 0.000 0.279 19 S C 1.126 175.780 174.600 0.090 0.000 1.341 19 S CA -0.413 57.816 58.200 0.048 0.000 1.043 19 S CB 1.049 64.138 63.200 -0.184 0.000 0.887 19 S HN 0.602 nan 8.310 nan 0.000 0.516 20 T N 3.305 117.887 114.554 0.047 0.000 2.812 20 T HA 0.051 4.401 4.350 0.000 0.000 0.264 20 T C 0.356 175.084 174.700 0.047 0.000 1.042 20 T CA 0.910 63.043 62.100 0.055 0.000 1.140 20 T CB -0.030 68.860 68.868 0.037 0.000 0.870 20 T HN 0.547 nan 8.240 nan 0.000 0.445 21 S N 0.464 116.166 115.700 0.003 0.000 2.500 21 S HA 0.324 4.794 4.470 0.000 0.000 0.301 21 S C 0.671 175.232 174.600 -0.065 0.000 1.092 21 S CA -0.765 57.433 58.200 -0.004 0.000 1.030 21 S CB 2.592 65.784 63.200 -0.013 0.000 1.031 21 S HN 0.384 nan 8.310 nan 0.000 0.483 22 E N 1.906 122.092 120.200 -0.025 0.000 2.285 22 E HA -0.031 4.319 4.350 0.000 0.000 0.194 22 E C -0.181 176.359 176.600 -0.100 0.000 0.997 22 E CA 0.628 56.977 56.400 -0.084 0.000 0.845 22 E CB 0.265 30.008 29.700 0.071 0.000 0.782 22 E HN 0.524 nan 8.360 nan 0.000 0.491 23 T N 3.557 118.075 114.554 -0.061 0.000 2.729 23 T HA 0.236 4.586 4.350 0.000 0.000 0.296 23 T C -2.492 172.133 174.700 -0.126 0.000 0.928 23 T CA -1.489 60.566 62.100 -0.075 0.000 1.045 23 T CB 1.417 70.273 68.868 -0.020 0.000 0.902 23 T HN 0.062 nan 8.240 nan 0.000 0.500 24 P HA 0.199 nan 4.420 nan 0.000 0.269 24 P C -0.433 176.699 177.300 -0.280 0.000 1.215 24 P CA -0.423 62.505 63.100 -0.287 0.000 0.780 24 P CB 0.528 31.972 31.700 -0.425 0.000 0.898 25 R N 2.409 122.739 120.500 -0.284 0.000 2.467 25 R HA 0.332 4.672 4.340 0.000 0.000 0.299 25 R C -0.622 175.531 176.300 -0.244 0.000 1.120 25 R CA -0.605 55.386 56.100 -0.182 0.000 0.940 25 R CB -0.054 30.211 30.300 -0.059 0.000 1.161 25 R HN 0.453 nan 8.270 nan 0.000 0.506 26 F N 2.202 122.023 119.950 -0.216 0.000 2.602 26 F HA -0.074 4.453 4.527 0.000 0.000 0.385 26 F C 1.872 177.420 175.800 -0.421 0.000 1.063 26 F CA 0.416 58.157 58.000 -0.431 0.000 1.233 26 F CB 0.523 38.988 39.000 -0.892 0.000 1.067 26 F HN 0.543 nan 8.300 nan 0.000 0.564 27 N N 0.346 118.965 118.700 -0.135 0.000 2.268 27 N HA 0.113 4.853 4.740 0.000 0.000 0.204 27 N C -0.323 175.082 175.510 -0.175 0.000 1.124 27 N CA -0.169 52.808 53.050 -0.121 0.000 0.838 27 N CB 0.602 39.048 38.487 -0.069 0.000 0.994 27 N HN 0.355 nan 8.380 nan 0.000 0.489 28 S N -0.811 114.680 115.700 -0.349 0.000 2.537 28 S HA 0.500 4.970 4.470 0.000 0.000 0.271 28 S C -2.129 172.121 174.600 -0.584 0.000 1.148 28 S CA -0.856 57.158 58.200 -0.309 0.000 0.868 28 S CB 0.586 63.699 63.200 -0.145 0.000 1.115 28 S HN 0.361 nan 8.310 nan 0.000 0.461 29 W N 2.096 123.371 121.300 -0.041 0.000 2.902 29 W HA 0.585 5.245 4.660 0.000 0.000 0.346 29 W C -2.361 174.114 176.519 -0.073 0.000 1.139 29 W CA -1.800 55.495 57.345 -0.084 0.000 1.139 29 W CB 0.583 29.998 29.460 -0.075 0.000 1.439 29 W HN 0.498 nan 8.180 nan 0.000 0.558 30 P HA 0.116 nan 4.420 nan 0.000 0.274 30 P C -0.265 177.079 177.300 0.074 0.000 1.260 30 P CA -0.327 62.833 63.100 0.100 0.000 0.793 30 P CB 0.505 32.254 31.700 0.081 0.000 1.048 31 S N -0.695 115.025 115.700 0.035 0.000 2.652 31 S HA 0.259 4.729 4.470 0.000 0.000 0.270 31 S C -0.350 174.245 174.600 -0.008 0.000 1.243 31 S CA -0.708 57.500 58.200 0.014 0.000 0.999 31 S CB 0.308 63.513 63.200 0.008 0.000 0.973 31 S HN 0.238 nan 8.310 nan 0.000 0.544 32 D N 1.774 122.162 120.400 -0.019 0.000 2.441 32 D HA 0.364 5.004 4.640 0.000 0.000 0.221 32 D C -0.319 175.960 176.300 -0.035 0.000 1.156 32 D CA -0.129 53.848 54.000 -0.038 0.000 0.896 32 D CB 1.038 41.813 40.800 -0.043 0.000 1.028 32 D HN 0.496 nan 8.370 nan 0.000 0.509 33 D N 0.658 121.035 120.400 -0.039 0.000 3.203 33 D HA 0.099 4.739 4.640 0.000 0.000 0.249 33 D C 1.558 177.830 176.300 -0.047 0.000 1.522 33 D CA 0.137 54.116 54.000 -0.035 0.000 1.248 33 D CB -0.404 40.381 40.800 -0.025 0.000 1.126 33 D HN 0.348 nan 8.370 nan 0.000 0.326 34 G N 0.756 109.523 108.800 -0.055 0.000 2.394 34 G HA2 0.056 4.016 3.960 0.000 0.000 0.256 34 G HA3 0.056 4.016 3.960 0.000 0.000 0.256 34 G C 0.116 174.962 174.900 -0.090 0.000 1.504 34 G CA -0.102 44.957 45.100 -0.067 0.000 1.051 34 G HN 0.117 nan 8.290 nan 0.000 0.550 35 Q N 0.290 120.022 119.800 -0.114 0.000 2.312 35 Q HA 0.272 4.612 4.340 0.000 0.000 0.236 35 Q C -2.307 173.557 176.000 -0.227 0.000 0.965 35 Q CA -1.478 54.232 55.803 -0.155 0.000 0.894 35 Q CB 0.765 29.410 28.738 -0.155 0.000 1.225 35 Q HN 0.182 nan 8.270 nan 0.000 0.478 36 P HA 0.060 nan 4.420 nan 0.000 0.264 36 P C -0.713 176.209 177.300 -0.631 0.000 1.183 36 P CA 0.397 63.245 63.100 -0.421 0.000 0.763 36 P CB 0.499 31.930 31.700 -0.449 0.000 0.807 37 G N 0.883 109.492 108.800 -0.319 0.000 2.547 37 G HA2 0.376 4.336 3.960 0.000 0.000 0.291 37 G HA3 0.376 4.336 3.960 0.000 0.000 0.291 37 G C -1.399 173.453 174.900 -0.081 0.000 1.471 37 G CA -0.585 44.422 45.100 -0.154 0.000 0.798 37 G HN 0.301 nan 8.290 nan 0.000 0.504 38 V N 0.850 120.734 119.914 -0.050 0.000 2.572 38 V HA 0.142 4.262 4.120 0.000 0.000 0.291 38 V C 0.834 176.864 176.094 -0.106 0.000 1.039 38 V CA 0.335 62.580 62.300 -0.093 0.000 1.055 38 V CB 1.286 33.069 31.823 -0.068 0.000 0.969 38 V HN 0.743 nan 8.190 nan 0.000 0.482 39 Q N 3.444 123.165 119.800 -0.132 0.000 2.412 39 Q HA 0.462 4.802 4.340 0.000 0.000 0.298 39 Q C 0.608 176.711 176.000 0.172 0.000 0.938 39 Q CA 0.097 55.873 55.803 -0.045 0.000 0.968 39 Q CB 0.708 29.409 28.738 -0.063 0.000 1.187 39 Q HN 1.000 nan 8.270 nan 0.000 0.421 40 G N -0.045 108.882 108.800 0.212 0.000 2.316 40 G HA2 0.358 4.318 3.960 0.000 0.000 0.296 40 G HA3 0.358 4.318 3.960 0.000 0.000 0.296 40 G C -2.112 173.159 174.900 0.619 0.000 1.399 40 G CA -0.686 44.701 45.100 0.479 0.000 0.833 40 G HN 0.104 nan 8.290 nan 0.000 0.565 41 F N -0.484 119.794 119.950 0.546 0.000 3.090 41 F HA 0.883 5.410 4.527 0.000 0.000 0.324 41 F C -0.597 175.491 175.800 0.479 0.000 1.189 41 F CA 0.233 58.506 58.000 0.454 0.000 0.907 41 F CB 1.511 40.774 39.000 0.437 0.000 1.445 41 F HN 1.495 nan 8.300 nan 0.000 0.500 42 A N 0.356 123.173 122.820 -0.006 0.000 2.610 42 A HA 0.872 5.192 4.320 0.000 0.000 0.291 42 A C -1.129 176.472 177.584 0.028 0.000 1.086 42 A CA -0.081 51.985 52.037 0.048 0.000 0.677 42 A CB 1.341 20.232 19.000 -0.181 0.000 1.278 42 A HN 1.717 nan 8.150 nan 0.000 0.414 43 G N -1.264 107.498 108.800 -0.062 0.000 2.619 43 G HA2 0.589 4.549 3.960 0.000 0.000 0.305 43 G HA3 0.589 4.549 3.960 0.000 0.000 0.305 43 G C -2.171 172.471 174.900 -0.429 0.000 1.330 43 G CA -0.451 44.591 45.100 -0.096 0.000 0.789 43 G HN 0.716 nan 8.290 nan 0.000 0.487 44 Y N 0.451 120.813 120.300 0.103 0.000 2.350 44 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 44 Y C 0.630 176.519 175.900 -0.018 0.000 0.961 44 Y CA -0.761 57.376 58.100 0.061 0.000 1.100 44 Y CB 2.267 40.803 38.460 0.126 0.000 1.179 44 Y HN 0.457 nan 8.280 nan 0.000 0.454 45 K N 2.034 122.454 120.400 0.034 0.000 2.447 45 K HA 0.318 4.638 4.320 0.000 0.000 0.281 45 K C 0.308 176.614 176.600 -0.490 0.000 1.031 45 K CA 0.515 56.704 56.287 -0.163 0.000 1.019 45 K CB 0.693 33.112 32.500 -0.135 0.000 0.918 45 K HN 0.934 nan 8.250 nan 0.000 0.476 46 A N 3.779 126.123 122.820 -0.794 0.000 1.938 46 A HA 0.408 4.728 4.320 0.000 0.000 0.207 46 A C 0.841 177.668 177.584 -1.262 0.000 1.292 46 A CA 1.126 52.171 52.037 -1.654 0.000 0.700 46 A CB -0.006 18.161 19.000 -1.388 0.000 0.947 46 A HN 0.905 nan 8.150 nan 0.000 0.476 47 G N -1.917 106.324 108.800 -0.932 0.000 2.404 47 G HA2 0.427 4.387 3.960 0.000 0.000 0.253 47 G HA3 0.427 4.387 3.960 0.000 0.000 0.253 47 G C -1.192 173.548 174.900 -0.267 0.000 1.253 47 G CA -0.352 44.440 45.100 -0.513 0.000 0.917 47 G HN 0.242 nan 8.290 nan 0.000 0.480 48 M N 0.265 119.894 119.600 0.049 0.000 2.619 48 M HA 0.725 5.205 4.480 0.000 0.000 0.297 48 M C -0.393 176.044 176.300 0.228 0.000 1.229 48 M CA -0.646 54.720 55.300 0.110 0.000 0.860 48 M CB 2.862 35.498 32.600 0.060 0.000 1.741 48 M HN 0.923 nan 8.290 nan 0.000 0.462 49 T N -2.359 112.288 114.554 0.155 0.000 2.711 49 T HA 0.543 4.893 4.350 0.000 0.000 0.302 49 T C -1.361 173.427 174.700 0.146 0.000 1.373 49 T CA -1.072 61.108 62.100 0.132 0.000 1.000 49 T CB 1.432 70.308 68.868 0.014 0.000 1.483 49 T HN 0.790 nan 8.240 nan 0.000 0.499 50 H N -1.229 117.847 119.070 0.010 0.000 2.670 50 H HA 0.899 5.455 4.556 0.000 0.000 0.361 50 H C -1.494 173.832 175.328 -0.004 0.000 1.169 50 H CA -1.233 54.825 56.048 0.018 0.000 1.198 50 H CB 1.517 31.303 29.762 0.040 0.000 1.700 50 H HN 0.565 nan 8.280 nan 0.000 0.542 51 V N 1.667 121.614 119.914 0.056 0.000 2.962 51 V HA 0.381 4.501 4.120 0.000 0.000 0.313 51 V C -0.885 175.269 176.094 0.099 0.000 1.099 51 V CA -0.802 61.490 62.300 -0.013 0.000 0.971 51 V CB 2.366 34.179 31.823 -0.015 0.000 1.028 51 V HN 0.673 nan 8.190 nan 0.000 0.430 52 V N 6.259 126.248 119.914 0.124 0.000 2.427 52 V HA 0.578 4.698 4.120 0.000 0.000 0.286 52 V C -0.398 175.753 176.094 0.096 0.000 1.034 52 V CA -0.419 61.969 62.300 0.147 0.000 0.893 52 V CB 1.278 33.219 31.823 0.198 0.000 0.982 52 V HN 0.622 nan 8.190 nan 0.000 0.452 53 L N 4.413 125.681 121.223 0.075 0.000 2.283 53 L HA 0.674 5.014 4.340 0.000 0.000 0.259 53 L C -0.354 176.543 176.870 0.046 0.000 1.027 53 L CA -0.523 54.349 54.840 0.054 0.000 0.828 53 L CB 2.379 44.465 42.059 0.044 0.000 1.380 53 L HN 0.378 nan 8.230 nan 0.000 0.425 54 V N 1.800 121.736 119.914 0.036 0.000 2.394 54 V HA 0.337 4.457 4.120 0.000 0.000 0.282 54 V C 0.152 176.263 176.094 0.028 0.000 1.031 54 V CA -0.992 61.326 62.300 0.030 0.000 0.881 54 V CB 1.299 33.137 31.823 0.025 0.000 0.982 54 V HN 0.703 nan 8.190 nan 0.000 0.451 55 N N 3.556 122.273 118.700 0.028 0.000 2.374 55 N HA -0.051 4.689 4.740 0.000 0.000 0.269 55 N C 0.494 176.020 175.510 0.026 0.000 1.310 55 N CA 0.504 53.572 53.050 0.029 0.000 0.877 55 N CB 0.980 39.484 38.487 0.028 0.000 1.096 55 N HN 0.670 nan 8.380 nan 0.000 0.484 56 D N 1.768 122.185 120.400 0.029 0.000 2.271 56 D HA -0.042 4.598 4.640 0.000 0.000 0.206 56 D C 0.067 176.386 176.300 0.032 0.000 0.967 56 D CA 0.531 54.546 54.000 0.026 0.000 0.867 56 D CB 0.168 40.982 40.800 0.023 0.000 0.960 56 D HN 0.643 nan 8.370 nan 0.000 0.509 57 E N 1.702 121.926 120.200 0.039 0.000 2.491 57 E HA -0.033 4.317 4.350 0.000 0.000 0.250 57 E C -1.509 175.109 176.600 0.030 0.000 1.061 57 E CA -1.060 55.364 56.400 0.041 0.000 0.942 57 E CB 0.969 30.696 29.700 0.044 0.000 0.957 57 E HN 0.094 nan 8.360 nan 0.000 0.480 58 P HA -0.109 nan 4.420 nan 0.000 0.226 58 P C 0.112 177.423 177.300 0.019 0.000 1.153 58 P CA 0.849 63.962 63.100 0.022 0.000 0.777 58 P CB 0.412 32.124 31.700 0.021 0.000 0.794 59 N N -0.520 118.193 118.700 0.021 0.000 2.280 59 N HA 0.014 4.754 4.740 0.000 0.000 0.192 59 N C 0.581 176.102 175.510 0.018 0.000 1.109 59 N CA 0.260 53.320 53.050 0.018 0.000 0.855 59 N CB 0.292 38.790 38.487 0.018 0.000 0.974 59 N HN 0.097 nan 8.380 nan 0.000 0.482 60 S N 1.233 116.945 115.700 0.020 0.000 2.554 60 S HA 0.332 4.802 4.470 0.000 0.000 0.278 60 S C -1.707 172.903 174.600 0.017 0.000 1.242 60 S CA -1.424 56.788 58.200 0.020 0.000 1.051 60 S CB 1.624 64.838 63.200 0.024 0.000 0.986 60 S HN -0.118 nan 8.310 nan 0.000 0.502 61 P HA 0.095 nan 4.420 nan 0.000 0.223 61 P C 0.564 177.872 177.300 0.014 0.000 1.151 61 P CA 0.735 63.842 63.100 0.013 0.000 0.787 61 P CB 0.136 31.843 31.700 0.012 0.000 0.788 62 R N -0.194 120.316 120.500 0.016 0.000 2.356 62 R HA 0.090 4.430 4.340 0.000 0.000 0.234 62 R C 0.581 176.892 176.300 0.019 0.000 0.929 62 R CA -0.162 55.949 56.100 0.017 0.000 1.084 62 R CB -0.173 30.138 30.300 0.019 0.000 1.105 62 R HN 0.333 nan 8.270 nan 0.000 0.515 63 E N 0.549 120.760 120.200 0.018 0.000 2.558 63 E HA -0.076 4.274 4.350 0.000 0.000 0.255 63 E C 0.692 177.302 176.600 0.017 0.000 0.968 63 E CA 0.980 57.391 56.400 0.019 0.000 0.939 63 E CB 0.250 29.961 29.700 0.018 0.000 0.921 63 E HN 0.436 nan 8.360 nan 0.000 0.477 64 G N 3.826 112.636 108.800 0.018 0.000 2.258 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.233 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.233 64 G C 0.344 175.255 174.900 0.017 0.000 1.006 64 G CA 0.225 45.334 45.100 0.016 0.000 0.620 64 G HN 0.523 nan 8.290 nan 0.000 0.511 65 M N 1.124 120.735 119.600 0.019 0.000 2.247 65 M HA 0.377 4.857 4.480 0.000 0.000 0.326 65 M C 0.512 176.826 176.300 0.025 0.000 1.134 65 M CA -0.200 55.112 55.300 0.019 0.000 1.136 65 M CB 0.649 33.259 32.600 0.018 0.000 1.454 65 M HN 0.167 nan 8.290 nan 0.000 0.467 66 E N 1.551 121.766 120.200 0.025 0.000 2.373 66 E HA 0.118 4.468 4.350 0.000 0.000 0.267 66 E C -0.853 175.771 176.600 0.039 0.000 1.032 66 E CA 0.232 56.653 56.400 0.034 0.000 0.889 66 E CB 0.822 30.542 29.700 0.032 0.000 0.984 66 E HN 0.441 nan 8.360 nan 0.000 0.425 67 E N 1.162 121.391 120.200 0.050 0.000 2.290 67 E HA 0.201 4.551 4.350 0.000 0.000 0.274 67 E C -1.474 175.169 176.600 0.073 0.000 0.889 67 E CA -0.493 55.938 56.400 0.052 0.000 0.760 67 E CB 1.775 31.502 29.700 0.046 0.000 1.206 67 E HN 0.262 nan 8.360 nan 0.000 0.419 68 T N 2.378 116.979 114.554 0.078 0.000 2.743 68 T HA 0.374 4.724 4.350 0.000 0.000 0.293 68 T C -0.577 174.180 174.700 0.094 0.000 0.945 68 T CA -0.403 61.765 62.100 0.114 0.000 1.030 68 T CB 0.793 69.733 68.868 0.120 0.000 0.912 68 T HN 0.120 nan 8.240 nan 0.000 0.483 69 V N 6.714 126.694 119.914 0.111 0.000 2.588 69 V HA 0.405 4.525 4.120 0.000 0.000 0.304 69 V C -2.364 173.794 176.094 0.106 0.000 1.042 69 V CA -2.357 59.996 62.300 0.087 0.000 0.877 69 V CB 2.004 33.868 31.823 0.068 0.000 0.996 69 V HN 0.655 nan 8.190 nan 0.000 0.425 70 P HA 0.373 nan 4.420 nan 0.000 0.275 70 P C -1.119 176.222 177.300 0.068 0.000 1.228 70 P CA -0.085 63.068 63.100 0.087 0.000 0.786 70 P CB 1.188 32.920 31.700 0.054 0.000 0.927 71 V N 2.634 122.587 119.914 0.065 0.000 2.851 71 V HA 0.351 4.471 4.120 0.000 0.000 0.307 71 V C -0.854 175.254 176.094 0.023 0.000 1.129 71 V CA -0.330 61.994 62.300 0.040 0.000 0.932 71 V CB 2.547 34.389 31.823 0.031 0.000 1.024 71 V HN 0.461 nan 8.190 nan 0.000 0.426 72 T N 5.312 119.869 114.554 0.004 0.000 2.799 72 T HA 0.531 4.881 4.350 0.000 0.000 0.286 72 T C -0.344 174.322 174.700 -0.056 0.000 0.973 72 T CA -0.249 61.829 62.100 -0.038 0.000 1.035 72 T CB 1.395 70.237 68.868 -0.043 0.000 0.932 72 T HN 0.480 nan 8.240 nan 0.000 0.469 73 V N 5.203 125.026 119.914 -0.152 0.000 2.432 73 V HA 0.444 4.564 4.120 0.000 0.000 0.275 73 V C 0.023 175.997 176.094 -0.200 0.000 1.043 73 V CA -0.536 61.656 62.300 -0.179 0.000 0.925 73 V CB 0.702 32.349 31.823 -0.293 0.000 0.985 73 V HN 0.766 nan 8.190 nan 0.000 0.466 74 I N 4.069 124.625 120.570 -0.024 0.000 2.447 74 I HA 0.361 4.531 4.170 0.000 0.000 0.287 74 I C 0.104 176.309 176.117 0.146 0.000 1.023 74 I CA -0.541 60.785 61.300 0.043 0.000 1.083 74 I CB 2.053 40.163 38.000 0.182 0.000 1.245 74 I HN 0.579 nan 8.210 nan 0.000 0.434 75 E N 5.035 125.330 120.200 0.157 0.000 2.166 75 E HA 0.128 4.478 4.350 0.000 0.000 0.279 75 E C -0.188 176.567 176.600 0.259 0.000 1.095 75 E CA -0.005 56.540 56.400 0.242 0.000 0.888 75 E CB 0.622 30.496 29.700 0.289 0.000 1.041 75 E HN 0.542 nan 8.360 nan 0.000 0.414 76 T N 1.070 115.763 114.554 0.231 0.000 3.378 76 T HA 0.344 4.694 4.350 0.000 0.000 0.359 76 T C -2.535 172.320 174.700 0.258 0.000 1.815 76 T CA -2.163 60.097 62.100 0.267 0.000 1.509 76 T CB 0.466 69.460 68.868 0.210 0.000 1.049 76 T HN 0.090 nan 8.240 nan 0.000 0.705 77 P HA 0.345 nan 4.420 nan 0.000 0.274 77 P C -2.557 174.867 177.300 0.208 0.000 1.260 77 P CA -1.420 61.781 63.100 0.167 0.000 0.793 77 P CB -0.342 31.442 31.700 0.140 0.000 1.048 78 P HA 0.177 nan 4.420 nan 0.000 0.272 78 P C -0.276 177.001 177.300 -0.039 0.000 1.223 78 P CA 0.568 63.732 63.100 0.107 0.000 0.784 78 P CB 0.349 32.061 31.700 0.021 0.000 0.923 79 M N 1.847 121.311 119.600 -0.225 0.000 2.872 79 M HA 0.509 4.989 4.480 0.000 0.000 0.290 79 M C 0.160 176.260 176.300 -0.333 0.000 1.180 79 M CA -0.799 54.243 55.300 -0.430 0.000 0.839 79 M CB 1.328 33.522 32.600 -0.677 0.000 1.667 79 M HN 0.060 nan 8.290 nan 0.000 0.512 80 R N 0.556 120.858 120.500 -0.329 0.000 2.483 80 R HA 0.509 4.849 4.340 0.000 0.000 0.303 80 R C -1.341 174.950 176.300 -0.015 0.000 0.987 80 R CA -0.595 55.409 56.100 -0.160 0.000 0.881 80 R CB 1.453 31.543 30.300 -0.350 0.000 1.177 80 R HN 0.795 nan 8.270 nan 0.000 0.451 81 A N 3.395 126.266 122.820 0.085 0.000 2.807 81 A HA 0.267 4.587 4.320 0.000 0.000 0.307 81 A C 1.143 178.671 177.584 -0.093 0.000 1.532 81 A CA -0.470 51.535 52.037 -0.053 0.000 1.215 81 A CB -0.077 18.791 19.000 -0.221 0.000 1.127 81 A HN 0.494 nan 8.150 nan 0.000 0.543 82 V N 0.782 120.655 119.914 -0.069 0.000 2.970 82 V HA 0.143 4.263 4.120 0.000 0.000 0.260 82 V C 1.295 177.123 176.094 -0.444 0.000 1.100 82 V CA 1.721 63.967 62.300 -0.090 0.000 1.122 82 V CB -1.537 30.386 31.823 0.166 0.000 0.721 82 V HN 1.001 nan 8.190 nan 0.000 0.483 83 A N -0.522 121.942 122.820 -0.594 0.000 2.599 83 A HA 0.732 5.052 4.320 0.000 0.000 0.290 83 A C -1.732 175.593 177.584 -0.432 0.000 1.101 83 A CA -0.393 51.170 52.037 -0.790 0.000 0.674 83 A CB 1.813 19.719 19.000 -1.823 0.000 1.277 83 A HN 0.012 nan 8.150 nan 0.000 0.419 84 L N 1.402 122.432 121.223 -0.322 0.000 2.377 84 L HA 0.560 4.900 4.340 0.000 0.000 0.270 84 L C -0.329 176.482 176.870 -0.099 0.000 0.991 84 L CA -0.257 54.483 54.840 -0.166 0.000 0.851 84 L CB 0.954 42.947 42.059 -0.109 0.000 1.218 84 L HN 0.953 nan 8.230 nan 0.000 0.420 85 R N 3.909 124.371 120.500 -0.063 0.000 2.368 85 R HA 0.770 5.110 4.340 0.000 0.000 0.302 85 R C -0.851 175.466 176.300 0.029 0.000 1.002 85 R CA -0.218 55.870 56.100 -0.020 0.000 0.929 85 R CB 1.564 31.859 30.300 -0.009 0.000 1.073 85 R HN 0.768 nan 8.270 nan 0.000 0.464 86 A N 3.868 126.681 122.820 -0.011 0.000 2.340 86 A HA 0.554 4.874 4.320 0.000 0.000 0.331 86 A C -1.680 175.893 177.584 -0.019 0.000 1.140 86 A CA -0.556 51.511 52.037 0.050 0.000 0.801 86 A CB 0.860 19.878 19.000 0.030 0.000 1.234 86 A HN 0.705 nan 8.150 nan 0.000 0.469 87 Y N 0.278 120.580 120.300 0.003 0.000 2.509 87 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 87 Y C 0.529 176.440 175.900 0.017 0.000 1.038 87 Y CA -0.564 57.547 58.100 0.019 0.000 1.089 87 Y CB 1.860 40.332 38.460 0.019 0.000 1.241 87 Y HN 0.816 nan 8.280 nan 0.000 0.468 88 E N 0.195 120.490 120.200 0.159 0.000 2.227 88 E HA 0.404 4.754 4.350 0.000 0.000 0.268 88 E C -1.593 175.073 176.600 0.109 0.000 0.907 88 E CA -1.089 55.374 56.400 0.105 0.000 0.786 88 E CB 1.545 31.287 29.700 0.070 0.000 1.191 88 E HN 0.322 nan 8.360 nan 0.000 0.411 89 D N 2.685 123.129 120.400 0.073 0.000 2.393 89 D HA 0.130 4.770 4.640 0.000 0.000 0.232 89 D C -0.355 175.966 176.300 0.034 0.000 1.192 89 D CA 0.125 54.157 54.000 0.054 0.000 0.882 89 D CB 1.080 41.900 40.800 0.033 0.000 1.038 89 D HN 0.553 nan 8.370 nan 0.000 0.499 90 T N -0.726 113.850 114.554 0.037 0.000 2.948 90 T HA 0.490 4.840 4.350 0.000 0.000 0.285 90 T C -1.947 172.695 174.700 -0.096 0.000 1.019 90 T CA -1.990 60.109 62.100 -0.002 0.000 1.013 90 T CB 2.026 70.939 68.868 0.076 0.000 1.117 90 T HN -0.149 nan 8.240 nan 0.000 0.533 91 P HA 0.087 nan 4.420 nan 0.000 0.231 91 P C -0.258 176.716 177.300 -0.543 0.000 1.158 91 P CA 0.797 63.620 63.100 -0.463 0.000 0.763 91 P CB -0.235 31.058 31.700 -0.679 0.000 0.805 92 Y N -1.365 118.955 120.300 0.034 0.000 2.720 92 Y HA 0.492 5.042 4.550 0.000 0.000 0.277 92 Y C 1.492 177.419 175.900 0.044 0.000 1.144 92 Y CA -0.244 57.877 58.100 0.035 0.000 1.221 92 Y CB 0.125 38.606 38.460 0.035 0.000 1.163 92 Y HN -0.067 nan 8.280 nan 0.000 0.537 93 G N 0.561 109.424 108.800 0.105 0.000 2.582 93 G HA2 -0.191 3.769 3.960 0.000 0.000 0.222 93 G HA3 -0.191 3.769 3.960 0.000 0.000 0.222 93 G C -0.903 174.068 174.900 0.117 0.000 1.311 93 G CA -1.086 44.074 45.100 0.100 0.000 0.915 93 G HN 0.187 nan 8.290 nan 0.000 0.528 94 Q N 0.181 120.060 119.800 0.131 0.000 2.261 94 Q HA 0.620 4.960 4.340 0.000 0.000 0.252 94 Q C 0.399 176.569 176.000 0.283 0.000 0.915 94 Q CA 0.014 55.934 55.803 0.195 0.000 0.915 94 Q CB 1.088 29.921 28.738 0.158 0.000 1.204 94 Q HN 0.489 nan 8.270 nan 0.000 0.421 95 R N 2.453 123.119 120.500 0.277 0.000 2.686 95 R HA 0.415 4.755 4.340 0.000 0.000 0.283 95 R C -2.679 173.608 176.300 -0.021 0.000 0.978 95 R CA -2.271 53.930 56.100 0.170 0.000 0.897 95 R CB 1.698 32.064 30.300 0.110 0.000 1.192 95 R HN 0.365 nan 8.270 nan 0.000 0.457 96 P HA 0.013 nan 4.420 nan 0.000 0.266 96 P C 0.077 177.246 177.300 -0.218 0.000 1.215 96 P CA 0.236 63.013 63.100 -0.539 0.000 0.763 96 P CB 0.673 32.136 31.700 -0.395 0.000 0.806 97 L N 2.725 123.839 121.223 -0.182 0.000 2.115 97 L HA 0.103 4.443 4.340 0.000 0.000 0.200 97 L C 0.523 177.376 176.870 -0.028 0.000 1.094 97 L CA 1.613 56.419 54.840 -0.057 0.000 0.769 97 L CB 0.141 42.190 42.059 -0.016 0.000 0.931 97 L HN 0.411 nan 8.230 nan 0.000 0.455 98 T N -1.993 112.548 114.554 -0.020 0.000 2.711 98 T HA 0.419 4.769 4.350 0.000 0.000 0.302 98 T C -1.516 173.221 174.700 0.062 0.000 1.373 98 T CA -0.834 61.292 62.100 0.042 0.000 1.000 98 T CB 2.231 71.144 68.868 0.075 0.000 1.483 98 T HN 0.035 nan 8.240 nan 0.000 0.499 99 E N -0.095 120.199 120.200 0.157 0.000 2.340 99 E HA 0.648 4.998 4.350 0.000 0.000 0.273 99 E C -1.562 175.217 176.600 0.299 0.000 0.891 99 E CA -0.999 55.508 56.400 0.178 0.000 0.757 99 E CB 2.793 32.669 29.700 0.294 0.000 1.231 99 E HN 0.296 nan 8.360 nan 0.000 0.439 100 V N 2.313 122.326 119.914 0.165 0.000 2.378 100 V HA 0.338 4.458 4.120 0.000 0.000 0.288 100 V C -0.911 175.255 176.094 0.120 0.000 1.016 100 V CA -0.675 61.792 62.300 0.279 0.000 0.840 100 V CB 0.178 32.073 31.823 0.120 0.000 0.994 100 V HN 0.620 nan 8.190 nan 0.000 0.431 101 W N 2.645 124.054 121.300 0.183 0.000 2.639 101 W HA 0.743 5.403 4.660 0.000 0.000 0.465 101 W C 0.873 177.466 176.519 0.124 0.000 1.742 101 W CA -0.078 57.313 57.345 0.077 0.000 1.798 101 W CB 0.746 30.148 29.460 -0.096 0.000 1.950 101 W HN 0.590 nan 8.180 nan 0.000 0.713 102 T N -3.389 111.367 114.554 0.337 0.000 2.742 102 T HA 0.411 4.761 4.350 0.000 0.000 0.282 102 T C -0.453 174.128 174.700 -0.197 0.000 1.025 102 T CA -0.486 61.622 62.100 0.012 0.000 1.020 102 T CB 1.747 70.521 68.868 -0.156 0.000 1.317 102 T HN 0.231 nan 8.240 nan 0.000 0.538 103 D N -0.201 120.024 120.400 -0.292 0.000 2.490 103 D HA 0.142 4.782 4.640 0.000 0.000 0.244 103 D C 0.096 176.089 176.300 -0.511 0.000 0.979 103 D CA 0.199 54.042 54.000 -0.261 0.000 0.924 103 D CB 0.214 40.969 40.800 -0.075 0.000 1.075 103 D HN 0.624 nan 8.370 nan 0.000 0.488 104 E N 0.482 120.428 120.200 -0.423 0.000 2.265 104 E HA 0.257 4.607 4.350 0.000 0.000 0.272 104 E C -0.851 175.502 176.600 -0.411 0.000 1.067 104 E CA 0.175 56.410 56.400 -0.275 0.000 0.900 104 E CB 0.556 30.191 29.700 -0.109 0.000 1.017 104 E HN 0.124 nan 8.360 nan 0.000 0.431 105 F N 0.799 120.834 119.950 0.141 0.000 2.563 105 F HA 0.180 4.707 4.527 0.000 0.000 0.316 105 F C 0.578 176.489 175.800 0.185 0.000 1.076 105 F CA -1.083 57.023 58.000 0.177 0.000 0.921 105 F CB 1.407 40.487 39.000 0.134 0.000 1.209 105 F HN 0.450 nan 8.300 nan 0.000 0.462 106 H N 1.446 120.721 119.070 0.342 0.000 2.848 106 H HA -0.002 4.554 4.556 0.000 0.000 0.341 106 H C 1.217 176.640 175.328 0.158 0.000 1.060 106 H CA 0.605 56.791 56.048 0.231 0.000 1.444 106 H CB 1.534 31.468 29.762 0.287 0.000 1.446 106 H HN 0.883 nan 8.280 nan 0.000 0.583 107 S N 3.088 118.565 115.700 -0.371 0.000 2.413 107 S HA -0.224 4.246 4.470 0.000 0.000 0.237 107 S C 0.774 175.211 174.600 -0.271 0.000 1.044 107 S CA 1.769 59.796 58.200 -0.288 0.000 1.024 107 S CB -0.044 62.994 63.200 -0.269 0.000 0.829 107 S HN 0.814 nan 8.310 nan 0.000 0.475 108 E N -0.154 119.796 120.200 -0.416 0.000 2.989 108 E HA 0.335 4.685 4.350 0.000 0.000 0.207 108 E C 0.407 177.008 176.600 0.003 0.000 0.989 108 E CA -0.205 56.115 56.400 -0.132 0.000 1.186 108 E CB 0.705 30.361 29.700 -0.074 0.000 1.141 108 E HN 0.354 nan 8.360 nan 0.000 0.454 109 L N 1.252 122.470 121.223 -0.008 0.000 2.375 109 L HA -0.005 4.335 4.340 0.000 0.000 0.215 109 L C 1.482 178.305 176.870 -0.079 0.000 1.108 109 L CA 1.393 56.198 54.840 -0.059 0.000 0.830 109 L CB 0.237 42.252 42.059 -0.072 0.000 0.959 109 L HN 0.106 nan 8.230 nan 0.000 0.457 110 D N -1.236 119.117 120.400 -0.079 0.000 2.392 110 D HA -0.186 4.454 4.640 0.000 0.000 0.228 110 D C 1.799 178.062 176.300 -0.061 0.000 1.003 110 D CA 0.638 54.584 54.000 -0.090 0.000 0.917 110 D CB -0.428 40.317 40.800 -0.092 0.000 0.890 110 D HN 0.343 nan 8.370 nan 0.000 0.532 111 R N -0.565 119.910 120.500 -0.041 0.000 2.236 111 R HA 0.075 4.415 4.340 0.000 0.000 0.208 111 R C 1.001 177.289 176.300 -0.019 0.000 1.036 111 R CA 1.198 57.284 56.100 -0.024 0.000 1.001 111 R CB 0.205 30.501 30.300 -0.006 0.000 0.896 111 R HN 0.244 nan 8.270 nan 0.000 0.464 112 T N -0.695 113.843 114.554 -0.027 0.000 3.125 112 T HA 0.249 4.599 4.350 0.000 0.000 0.252 112 T C 0.584 175.267 174.700 -0.029 0.000 0.981 112 T CA -0.046 62.045 62.100 -0.015 0.000 1.069 112 T CB 0.411 69.280 68.868 0.003 0.000 1.091 112 T HN -0.087 nan 8.240 nan 0.000 0.460 113 L N 1.512 122.703 121.223 -0.054 0.000 2.365 113 L HA 0.542 4.882 4.340 0.000 0.000 0.267 113 L C -0.560 176.231 176.870 -0.131 0.000 1.033 113 L CA -0.946 53.844 54.840 -0.083 0.000 0.802 113 L CB 0.735 42.742 42.059 -0.087 0.000 1.267 113 L HN -0.024 nan 8.230 nan 0.000 0.457 114 D N 1.139 121.439 120.400 -0.167 0.000 2.557 114 D HA 0.214 4.854 4.640 0.000 0.000 0.236 114 D C -0.371 175.755 176.300 -0.290 0.000 1.154 114 D CA -0.197 53.692 54.000 -0.186 0.000 0.985 114 D CB 0.796 41.504 40.800 -0.153 0.000 1.010 114 D HN 0.041 nan 8.370 nan 0.000 0.516 115 V N 2.798 122.505 119.914 -0.345 0.000 2.726 115 V HA -0.085 4.035 4.120 0.000 0.000 0.304 115 V C -1.710 174.076 176.094 -0.513 0.000 1.115 115 V CA -0.618 61.342 62.300 -0.568 0.000 1.264 115 V CB -0.419 31.027 31.823 -0.628 0.000 0.867 115 V HN 0.308 nan 8.190 nan 0.000 0.498 116 P HA 0.165 nan 4.420 nan 0.000 0.267 116 P C 0.446 177.686 177.300 -0.100 0.000 1.209 116 P CA 0.103 63.002 63.100 -0.335 0.000 0.763 116 P CB 0.640 32.133 31.700 -0.344 0.000 0.816 117 E N 0.846 121.015 120.200 -0.052 0.000 2.290 117 E HA 0.047 4.397 4.350 0.000 0.000 0.199 117 E C -0.257 176.379 176.600 0.060 0.000 0.912 117 E CA 0.414 56.826 56.400 0.021 0.000 0.924 117 E CB 0.434 30.126 29.700 -0.013 0.000 0.901 117 E HN 0.509 nan 8.360 nan 0.000 0.487 118 D N 0.451 120.879 120.400 0.046 0.000 2.389 118 D HA 0.194 4.834 4.640 0.000 0.000 0.256 118 D C -1.298 175.070 176.300 0.114 0.000 1.239 118 D CA -0.154 53.886 54.000 0.066 0.000 0.925 118 D CB 1.205 42.023 40.800 0.031 0.000 1.145 118 D HN 0.057 nan 8.370 nan 0.000 0.542 119 H N 0.492 119.581 119.070 0.031 0.000 2.821 119 H HA 0.347 4.903 4.556 0.000 0.000 0.373 119 H C -1.555 173.809 175.328 0.061 0.000 1.165 119 H CA -0.644 55.428 56.048 0.042 0.000 1.154 119 H CB 1.889 31.696 29.762 0.075 0.000 1.765 119 H HN 0.004 nan 8.280 nan 0.000 0.549 120 D N 4.445 124.485 120.400 -0.600 0.000 2.462 120 D HA 0.259 4.899 4.640 0.000 0.000 0.249 120 D C -1.974 173.982 176.300 -0.574 0.000 1.117 120 D CA -2.389 51.363 54.000 -0.414 0.000 0.900 120 D CB 1.508 42.191 40.800 -0.195 0.000 1.039 120 D HN 0.375 nan 8.370 nan 0.000 0.516 121 P HA -0.071 nan 4.420 nan 0.000 0.216 121 P C 0.841 178.110 177.300 -0.051 0.000 1.153 121 P CA 0.807 63.835 63.100 -0.120 0.000 0.848 121 P CB 0.463 32.180 31.700 0.028 0.000 0.787 122 D N -0.259 120.107 120.400 -0.057 0.000 2.097 122 D HA -0.137 4.503 4.640 0.000 0.000 0.195 122 D C 1.978 178.264 176.300 -0.023 0.000 0.989 122 D CA 1.603 55.587 54.000 -0.027 0.000 0.827 122 D CB -0.554 40.231 40.800 -0.025 0.000 0.966 122 D HN 0.094 nan 8.370 nan 0.000 0.456 123 A N 1.582 124.376 122.820 -0.043 0.000 1.902 123 A HA -0.045 4.275 4.320 0.000 0.000 0.217 123 A C 2.399 179.982 177.584 -0.001 0.000 1.181 123 A CA 2.176 54.199 52.037 -0.024 0.000 0.623 123 A CB -0.688 18.292 19.000 -0.034 0.000 0.818 123 A HN 0.251 nan 8.150 nan 0.000 0.443 124 A N -0.350 122.470 122.820 0.000 0.000 1.877 124 A HA -0.199 4.121 4.320 0.000 0.000 0.216 124 A C 2.044 179.660 177.584 0.053 0.000 1.186 124 A CA 1.868 53.938 52.037 0.056 0.000 0.620 124 A CB -0.631 18.447 19.000 0.131 0.000 0.822 124 A HN 0.677 nan 8.150 nan 0.000 0.443 125 E N -0.317 119.908 120.200 0.042 0.000 2.058 125 E HA -0.278 4.072 4.350 0.000 0.000 0.194 125 E C 2.041 178.661 176.600 0.034 0.000 0.997 125 E CA 1.523 57.945 56.400 0.038 0.000 0.801 125 E CB -0.190 29.526 29.700 0.027 0.000 0.746 125 E HN 0.749 nan 8.360 nan 0.000 0.450 126 E N 0.295 120.509 120.200 0.024 0.000 2.058 126 E HA -0.294 4.056 4.350 0.000 0.000 0.194 126 E C 2.217 178.835 176.600 0.030 0.000 0.997 126 E CA 1.423 57.837 56.400 0.022 0.000 0.801 126 E CB -0.101 29.606 29.700 0.012 0.000 0.746 126 E HN 0.324 nan 8.360 nan 0.000 0.450 127 Q N 0.315 120.134 119.800 0.031 0.000 2.096 127 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 127 Q C 2.224 178.251 176.000 0.045 0.000 0.982 127 Q CA 1.776 57.600 55.803 0.036 0.000 0.850 127 Q CB -0.102 28.658 28.738 0.037 0.000 0.901 127 Q HN 0.414 nan 8.270 nan 0.000 0.422 128 I N 0.151 120.751 120.570 0.050 0.000 2.252 128 I HA -0.280 3.890 4.170 0.000 0.000 0.245 128 I C 2.353 178.522 176.117 0.086 0.000 1.102 128 I CA 1.166 62.502 61.300 0.058 0.000 1.385 128 I CB -0.282 37.748 38.000 0.050 0.000 1.064 128 I HN 0.190 nan 8.210 nan 0.000 0.414 129 R N 0.502 121.050 120.500 0.081 0.000 2.115 129 R HA -0.112 4.228 4.340 0.000 0.000 0.226 129 R C 1.633 177.979 176.300 0.077 0.000 1.100 129 R CA 1.131 57.291 56.100 0.100 0.000 0.980 129 R CB -0.398 29.938 30.300 0.060 0.000 0.875 129 R HN 0.353 nan 8.270 nan 0.000 0.445 130 D N 1.136 121.568 120.400 0.053 0.000 2.144 130 D HA -0.059 4.581 4.640 0.000 0.000 0.200 130 D C 1.853 178.185 176.300 0.053 0.000 0.978 130 D CA 1.360 55.381 54.000 0.036 0.000 0.833 130 D CB -0.111 40.706 40.800 0.028 0.000 0.961 130 D HN 0.210 nan 8.370 nan 0.000 0.470 131 A N 0.340 123.204 122.820 0.073 0.000 1.969 131 A HA -0.213 4.107 4.320 0.000 0.000 0.218 131 A C 2.023 179.685 177.584 0.130 0.000 1.169 131 A CA 1.503 53.588 52.037 0.081 0.000 0.635 131 A CB -0.693 18.350 19.000 0.071 0.000 0.810 131 A HN 0.245 nan 8.150 nan 0.000 0.445 132 H N 0.344 119.423 119.070 0.016 0.000 2.357 132 H HA -0.037 4.519 4.556 0.000 0.000 0.301 132 H C 1.816 177.150 175.328 0.009 0.000 1.082 132 H CA 1.914 57.970 56.048 0.013 0.000 1.342 132 H CB -0.255 29.514 29.762 0.011 0.000 1.389 132 H HN 0.624 nan 8.280 nan 0.000 0.511 133 E N -0.162 120.036 120.200 -0.004 0.000 2.077 133 E HA -0.106 4.244 4.350 0.000 0.000 0.193 133 E C 2.190 178.784 176.600 -0.009 0.000 0.989 133 E CA 0.874 57.225 56.400 -0.081 0.000 0.800 133 E CB -0.126 29.538 29.700 -0.060 0.000 0.746 133 E HN 0.544 nan 8.360 nan 0.000 0.452 134 A N 0.414 123.251 122.820 0.029 0.000 2.172 134 A HA 0.082 4.402 4.320 0.000 0.000 0.216 134 A C 1.746 179.357 177.584 0.044 0.000 1.154 134 A CA 1.003 53.059 52.037 0.031 0.000 0.701 134 A CB -0.544 18.476 19.000 0.034 0.000 0.789 134 A HN 0.361 nan 8.150 nan 0.000 0.465 135 G N -0.833 108.014 108.800 0.078 0.000 2.198 135 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 135 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 135 G C 0.125 175.065 174.900 0.066 0.000 1.042 135 G CA 0.522 45.673 45.100 0.085 0.000 0.791 135 G HN 0.478 nan 8.290 nan 0.000 0.502 136 D N -1.021 119.421 120.400 0.069 0.000 2.441 136 D HA 0.125 4.765 4.640 0.000 0.000 0.210 136 D C 1.168 177.500 176.300 0.055 0.000 1.102 136 D CA -0.352 53.679 54.000 0.052 0.000 0.840 136 D CB 0.484 41.311 40.800 0.046 0.000 0.990 136 D HN 0.410 nan 8.370 nan 0.000 0.505 137 L N 1.869 123.127 121.223 0.058 0.000 2.477 137 L HA 0.295 4.635 4.340 0.000 0.000 0.272 137 L C 1.232 178.113 176.870 0.017 0.000 1.157 137 L CA 0.237 55.096 54.840 0.033 0.000 0.889 137 L CB 0.711 42.760 42.059 -0.016 0.000 1.158 137 L HN -0.032 nan 8.230 nan 0.000 0.473 138 G N 4.170 113.003 108.800 0.056 0.000 2.948 138 G HA2 0.044 4.004 3.960 0.000 0.000 0.174 138 G HA3 0.044 4.004 3.960 0.000 0.000 0.174 138 G C -0.171 174.733 174.900 0.006 0.000 1.839 138 G CA 0.571 45.701 45.100 0.050 0.000 0.908 138 G HN 0.750 nan 8.290 nan 0.000 0.419 139 D N -0.963 119.441 120.400 0.008 0.000 2.467 139 D HA 0.534 5.174 4.640 0.000 0.000 0.245 139 D C -0.758 175.545 176.300 0.005 0.000 1.038 139 D CA -0.775 53.191 54.000 -0.056 0.000 1.038 139 D CB 1.266 41.980 40.800 -0.142 0.000 1.278 139 D HN 0.212 nan 8.370 nan 0.000 0.564 140 L N -0.283 120.905 121.223 -0.058 0.000 2.356 140 L HA 0.605 4.945 4.340 0.000 0.000 0.277 140 L C 0.130 176.940 176.870 -0.100 0.000 0.996 140 L CA -0.731 54.091 54.840 -0.030 0.000 0.822 140 L CB 1.735 43.760 42.059 -0.056 0.000 1.256 140 L HN 0.235 nan 8.230 nan 0.000 0.413 141 R N 3.472 123.945 120.500 -0.045 0.000 2.771 141 R HA 0.749 5.089 4.340 0.000 0.000 0.274 141 R C -1.469 174.778 176.300 -0.088 0.000 0.987 141 R CA -0.981 55.046 56.100 -0.122 0.000 0.908 141 R CB 2.532 32.771 30.300 -0.102 0.000 1.213 141 R HN 0.436 nan 8.270 nan 0.000 0.468 142 L N 2.590 123.734 121.223 -0.131 0.000 2.317 142 L HA 0.476 4.816 4.340 0.000 0.000 0.281 142 L C -0.120 176.690 176.870 -0.099 0.000 1.024 142 L CA -1.096 53.661 54.840 -0.139 0.000 0.810 142 L CB 1.396 43.350 42.059 -0.175 0.000 1.240 142 L HN 0.359 nan 8.230 nan 0.000 0.427 143 I N 2.395 122.879 120.570 -0.144 0.000 2.452 143 I HA 0.191 4.361 4.170 0.000 0.000 0.287 143 I C 0.318 176.402 176.117 -0.056 0.000 1.079 143 I CA 0.447 61.692 61.300 -0.092 0.000 1.387 143 I CB 0.692 38.567 38.000 -0.208 0.000 1.404 143 I HN 0.631 nan 8.210 nan 0.000 0.522 144 T N 6.175 120.751 114.554 0.037 0.000 2.916 144 T HA 0.583 4.933 4.350 0.000 0.000 0.292 144 T C -0.390 174.386 174.700 0.126 0.000 1.055 144 T CA -0.593 61.544 62.100 0.061 0.000 1.009 144 T CB 2.361 71.272 68.868 0.072 0.000 1.118 144 T HN 0.695 nan 8.240 nan 0.000 0.497 145 H N -0.863 118.233 119.070 0.043 0.000 3.012 145 H HA 0.619 5.175 4.556 0.000 0.000 0.367 145 H C -0.864 174.453 175.328 -0.018 0.000 1.211 145 H CA -0.903 55.166 56.048 0.035 0.000 1.139 145 H CB 1.329 31.142 29.762 0.084 0.000 1.838 145 H HN 0.726 nan 8.280 nan 0.000 0.550 146 T N -0.740 113.890 114.554 0.127 0.000 2.862 146 T HA 0.463 4.813 4.350 0.000 0.000 0.276 146 T C 0.097 174.905 174.700 0.181 0.000 0.974 146 T CA -0.757 61.376 62.100 0.054 0.000 0.966 146 T CB 1.255 70.190 68.868 0.112 0.000 1.072 146 T HN 0.354 nan 8.240 nan 0.000 0.538 147 V N 2.707 122.681 119.914 0.100 0.000 2.313 147 V HA 0.280 4.400 4.120 0.000 0.000 0.262 147 V C -1.888 174.264 176.094 0.096 0.000 1.011 147 V CA -1.494 60.824 62.300 0.029 0.000 0.858 147 V CB 0.571 32.311 31.823 -0.139 0.000 1.104 147 V HN 0.726 nan 8.190 nan 0.000 0.456 148 P HA -0.142 nan 4.420 nan 0.000 0.220 148 P C 1.256 178.537 177.300 -0.032 0.000 1.144 148 P CA 1.111 64.179 63.100 -0.054 0.000 0.800 148 P CB 0.393 32.036 31.700 -0.095 0.000 0.772 149 D N -0.744 119.687 120.400 0.052 0.000 2.178 149 D HA -0.090 4.550 4.640 0.000 0.000 0.202 149 D C 1.909 178.243 176.300 0.057 0.000 0.974 149 D CA 1.149 55.191 54.000 0.071 0.000 0.841 149 D CB -0.496 40.406 40.800 0.171 0.000 0.953 149 D HN 0.001 nan 8.370 nan 0.000 0.478 150 A N -0.274 122.583 122.820 0.062 0.000 2.067 150 A HA 0.013 4.333 4.320 0.000 0.000 0.219 150 A C 0.964 178.584 177.584 0.061 0.000 1.158 150 A CA 0.449 52.525 52.037 0.065 0.000 0.661 150 A CB 0.125 19.166 19.000 0.068 0.000 0.801 150 A HN 0.087 nan 8.150 nan 0.000 0.452 151 V N 0.763 120.700 119.914 0.037 0.000 2.333 151 V HA 0.192 4.312 4.120 0.000 0.000 0.274 151 V C -1.758 174.309 176.094 -0.046 0.000 1.028 151 V CA -1.053 61.259 62.300 0.021 0.000 0.851 151 V CB 1.275 33.112 31.823 0.022 0.000 1.000 151 V HN 0.185 nan 8.190 nan 0.000 0.456 152 P HA -0.073 nan 4.420 nan 0.000 0.216 152 P C 1.731 178.942 177.300 -0.149 0.000 1.153 152 P CA 1.122 64.181 63.100 -0.068 0.000 0.848 152 P CB 0.264 31.942 31.700 -0.036 0.000 0.787 153 S N -0.996 114.553 115.700 -0.251 0.000 2.442 153 S HA -0.039 4.431 4.470 0.000 0.000 0.236 153 S C 0.958 175.301 174.600 -0.428 0.000 1.007 153 S CA 0.621 58.521 58.200 -0.500 0.000 0.965 153 S CB -0.655 61.830 63.200 -1.192 0.000 0.773 153 S HN -0.053 nan 8.310 nan 0.000 0.504 154 V N 3.305 123.042 119.914 -0.296 0.000 2.406 154 V HA 0.164 4.284 4.120 0.000 0.000 0.272 154 V C -1.506 174.480 176.094 -0.180 0.000 1.043 154 V CA -1.512 60.641 62.300 -0.245 0.000 0.915 154 V CB 1.152 32.744 31.823 -0.386 0.000 0.988 154 V HN 0.141 nan 8.190 nan 0.000 0.466 155 P HA -0.103 nan 4.420 nan 0.000 0.215 155 P C 0.382 177.638 177.300 -0.072 0.000 1.157 155 P CA 0.790 63.839 63.100 -0.086 0.000 0.863 155 P CB 0.069 31.733 31.700 -0.061 0.000 0.787 156 K N 0.483 120.836 120.400 -0.080 0.000 2.414 156 K HA 0.039 4.359 4.320 0.000 0.000 0.272 156 K C 0.288 176.862 176.600 -0.043 0.000 0.993 156 K CA 0.443 56.700 56.287 -0.050 0.000 0.964 156 K CB 0.671 33.150 32.500 -0.036 0.000 0.925 156 K HN 0.009 nan 8.250 nan 0.000 0.487 157 K N 0.905 121.304 120.400 -0.001 0.000 2.474 157 K HA 0.029 4.349 4.320 0.000 0.000 0.202 157 K C 0.036 176.675 176.600 0.064 0.000 1.248 157 K CA -0.163 56.145 56.287 0.035 0.000 0.946 157 K CB 0.538 33.058 32.500 0.033 0.000 1.102 157 K HN 0.529 nan 8.250 nan 0.000 0.541 158 K N 3.471 123.897 120.400 0.043 0.000 2.395 158 K HA 0.068 4.388 4.320 0.000 0.000 0.283 158 K C -2.589 174.057 176.600 0.077 0.000 1.068 158 K CA -1.484 54.832 56.287 0.048 0.000 1.039 158 K CB 0.322 32.841 32.500 0.033 0.000 0.924 158 K HN -0.221 nan 8.250 nan 0.000 0.468 159 P HA -0.019 nan 4.420 nan 0.000 0.268 159 P C -1.156 176.228 177.300 0.140 0.000 1.208 159 P CA 0.039 63.223 63.100 0.139 0.000 0.777 159 P CB 0.514 32.259 31.700 0.075 0.000 0.875 160 D N 1.206 121.719 120.400 0.188 0.000 2.373 160 D HA 0.202 4.842 4.640 0.000 0.000 0.227 160 D C -0.448 175.938 176.300 0.145 0.000 1.091 160 D CA -0.096 53.994 54.000 0.149 0.000 0.840 160 D CB 0.911 41.800 40.800 0.148 0.000 1.060 160 D HN -0.034 nan 8.370 nan 0.000 0.502 161 V N 4.609 124.603 119.914 0.133 0.000 2.465 161 V HA 0.486 4.606 4.120 0.000 0.000 0.279 161 V C 0.530 176.693 176.094 0.116 0.000 1.045 161 V CA -0.298 62.091 62.300 0.148 0.000 0.938 161 V CB 1.144 33.056 31.823 0.149 0.000 0.986 161 V HN 0.480 nan 8.190 nan 0.000 0.467 162 M N 2.704 122.376 119.600 0.120 0.000 2.365 162 M HA 0.601 5.081 4.480 0.000 0.000 0.287 162 M C -1.088 175.301 176.300 0.149 0.000 1.154 162 M CA -0.590 54.787 55.300 0.128 0.000 0.941 162 M CB 1.973 34.641 32.600 0.114 0.000 1.704 162 M HN 0.635 nan 8.290 nan 0.000 0.479 163 E N 1.778 122.085 120.200 0.180 0.000 2.289 163 E HA 0.517 4.867 4.350 0.000 0.000 0.278 163 E C -1.081 175.650 176.600 0.219 0.000 1.032 163 E CA 0.096 56.595 56.400 0.166 0.000 0.854 163 E CB 1.140 30.954 29.700 0.191 0.000 1.046 163 E HN 0.730 nan 8.360 nan 0.000 0.409 164 T N 4.429 119.007 114.554 0.040 0.000 2.848 164 T HA 0.277 4.627 4.350 0.000 0.000 0.285 164 T C -0.286 174.086 174.700 -0.548 0.000 0.995 164 T CA -0.682 61.323 62.100 -0.158 0.000 0.970 164 T CB 1.290 70.172 68.868 0.023 0.000 0.976 164 T HN 0.446 nan 8.240 nan 0.000 0.441 165 R N 1.926 121.626 120.500 -1.334 0.000 2.641 165 R HA 0.502 4.842 4.340 0.000 0.000 0.269 165 R C -1.050 174.891 176.300 -0.599 0.000 1.074 165 R CA -0.257 55.210 56.100 -1.054 0.000 1.133 165 R CB 0.378 29.703 30.300 -1.625 0.000 1.029 165 R HN 0.411 nan 8.270 nan 0.000 0.488 166 V N 3.413 123.101 119.914 -0.377 0.000 2.378 166 V HA 0.528 4.648 4.120 0.000 0.000 0.288 166 V C 0.502 176.483 176.094 -0.189 0.000 1.016 166 V CA -0.425 61.741 62.300 -0.223 0.000 0.840 166 V CB 1.298 33.041 31.823 -0.133 0.000 0.994 166 V HN 1.000 nan 8.190 nan 0.000 0.431 167 G N 1.922 110.623 108.800 -0.164 0.000 3.013 167 G HA2 0.889 4.849 3.960 0.000 0.000 0.278 167 G HA3 0.889 4.849 3.960 0.000 0.000 0.278 167 G C 0.171 174.997 174.900 -0.124 0.000 1.353 167 G CA 0.013 45.036 45.100 -0.129 0.000 1.043 167 G HN 1.233 nan 8.290 nan 0.000 0.523 168 G N -1.493 107.244 108.800 -0.106 0.000 1.884 168 G HA2 0.473 4.433 3.960 0.000 0.000 0.053 168 G HA3 0.473 4.433 3.960 0.000 0.000 0.053 168 G C 0.638 175.483 174.900 -0.092 0.000 0.780 168 G CA 0.661 45.691 45.100 -0.117 0.000 1.118 168 G HN 1.576 nan 8.290 nan 0.000 0.344 169 G N 0.404 109.147 108.800 -0.095 0.000 3.182 169 G HA2 0.573 4.533 3.960 0.000 0.000 0.167 169 G HA3 0.573 4.533 3.960 0.000 0.000 0.167 169 G C 0.829 175.699 174.900 -0.050 0.000 1.537 169 G CA 1.245 46.305 45.100 -0.066 0.000 1.046 169 G HN 1.787 nan 8.290 nan 0.000 0.580 170 S N -0.200 115.480 115.700 -0.032 0.000 2.592 170 S HA 0.220 4.690 4.470 0.000 0.000 0.271 170 S C 1.672 176.256 174.600 -0.027 0.000 1.326 170 S CA 0.017 58.209 58.200 -0.013 0.000 1.024 170 S CB 1.520 64.730 63.200 0.017 0.000 0.921 170 S HN 1.176 nan 8.310 nan 0.000 0.527 171 V N 0.476 120.359 119.914 -0.051 0.000 2.380 171 V HA -0.172 3.948 4.120 0.000 0.000 0.251 171 V C 2.263 178.305 176.094 -0.086 0.000 1.063 171 V CA 2.145 64.359 62.300 -0.144 0.000 1.055 171 V CB -1.929 29.680 31.823 -0.356 0.000 0.657 171 V HN 0.842 nan 8.190 nan 0.000 0.455 172 S N 0.489 116.235 115.700 0.077 0.000 2.368 172 S HA -0.201 4.269 4.470 0.000 0.000 0.225 172 S C 1.764 176.404 174.600 0.067 0.000 1.030 172 S CA 1.821 60.116 58.200 0.159 0.000 0.999 172 S CB -0.542 62.775 63.200 0.196 0.000 0.844 172 S HN 0.704 nan 8.310 nan 0.000 0.459 173 D N 1.125 121.547 120.400 0.035 0.000 2.149 173 D HA -0.067 4.573 4.640 0.000 0.000 0.201 173 D C 2.147 178.462 176.300 0.025 0.000 0.972 173 D CA 0.830 54.842 54.000 0.021 0.000 0.835 173 D CB -0.229 40.569 40.800 -0.003 0.000 0.966 173 D HN 0.547 nan 8.370 nan 0.000 0.476 174 R N 0.595 121.094 120.500 -0.002 0.000 2.236 174 R HA 0.099 4.439 4.340 0.000 0.000 0.208 174 R C 2.270 178.587 176.300 0.029 0.000 1.036 174 R CA 0.335 56.443 56.100 0.014 0.000 1.001 174 R CB -0.536 29.735 30.300 -0.047 0.000 0.896 174 R HN 0.168 nan 8.270 nan 0.000 0.464 175 L N 1.146 122.372 121.223 0.005 0.000 2.027 175 L HA -0.133 4.207 4.340 0.000 0.000 0.206 175 L C 1.420 178.297 176.870 0.012 0.000 1.074 175 L CA 1.691 56.531 54.840 -0.001 0.000 0.745 175 L CB -0.255 41.810 42.059 0.011 0.000 0.898 175 L HN 0.230 nan 8.230 nan 0.000 0.433 176 D N -1.229 119.190 120.400 0.031 0.000 2.117 176 D HA -0.256 4.384 4.640 0.000 0.000 0.197 176 D C 1.902 178.212 176.300 0.017 0.000 0.987 176 D CA 1.502 55.516 54.000 0.023 0.000 0.829 176 D CB -0.212 40.608 40.800 0.032 0.000 0.961 176 D HN 0.486 nan 8.370 nan 0.000 0.460 177 H N 0.985 120.027 119.070 -0.046 0.000 2.352 177 H HA -0.068 4.488 4.556 0.000 0.000 0.299 177 H C 1.854 177.136 175.328 -0.076 0.000 1.097 177 H CA 2.170 58.182 56.048 -0.061 0.000 1.311 177 H CB -0.064 29.657 29.762 -0.069 0.000 1.377 177 H HN 0.073 nan 8.280 nan 0.000 0.504 178 A N 0.595 123.361 122.820 -0.091 0.000 1.855 178 A HA -0.078 4.242 4.320 0.000 0.000 0.215 178 A C 2.588 180.074 177.584 -0.162 0.000 1.191 178 A CA 1.423 53.368 52.037 -0.154 0.000 0.613 178 A CB -0.975 17.975 19.000 -0.083 0.000 0.829 178 A HN 0.460 nan 8.150 nan 0.000 0.442 179 L N -0.287 120.876 121.223 -0.100 0.000 2.013 179 L HA -0.270 4.070 4.340 0.000 0.000 0.212 179 L C 2.264 179.074 176.870 -0.099 0.000 1.073 179 L CA 1.737 56.529 54.840 -0.079 0.000 0.753 179 L CB -0.778 41.258 42.059 -0.038 0.000 0.890 179 L HN 0.357 nan 8.230 nan 0.000 0.432 180 D N 0.135 120.463 120.400 -0.119 0.000 2.104 180 D HA -0.178 4.462 4.640 0.000 0.000 0.194 180 D C 2.271 178.479 176.300 -0.153 0.000 0.994 180 D CA 1.358 55.285 54.000 -0.121 0.000 0.830 180 D CB -0.161 40.566 40.800 -0.122 0.000 0.959 180 D HN 0.328 nan 8.370 nan 0.000 0.452 181 I N 0.670 121.097 120.570 -0.237 0.000 2.127 181 I HA -0.265 3.905 4.170 0.000 0.000 0.241 181 I C 2.481 178.503 176.117 -0.159 0.000 1.075 181 I CA 0.807 61.968 61.300 -0.232 0.000 1.334 181 I CB -0.395 37.405 38.000 -0.334 0.000 1.040 181 I HN -0.090 nan 8.210 nan 0.000 0.405 182 V N 0.681 120.501 119.914 -0.157 0.000 2.295 182 V HA -0.243 3.877 4.120 0.000 0.000 0.246 182 V C 2.494 178.535 176.094 -0.087 0.000 1.049 182 V CA 1.737 63.962 62.300 -0.126 0.000 1.024 182 V CB -0.794 30.949 31.823 -0.132 0.000 0.648 182 V HN 0.394 nan 8.190 nan 0.000 0.447 183 E N 0.861 121.016 120.200 -0.074 0.000 2.055 183 E HA -0.270 4.080 4.350 0.000 0.000 0.209 183 E C 1.915 178.485 176.600 -0.050 0.000 1.036 183 E CA 1.979 58.349 56.400 -0.051 0.000 0.849 183 E CB -0.876 28.797 29.700 -0.044 0.000 0.767 183 E HN 0.700 nan 8.360 nan 0.000 0.461 184 D N -0.621 119.749 120.400 -0.050 0.000 2.156 184 D HA -0.175 4.465 4.640 0.000 0.000 0.190 184 D C 1.599 177.878 176.300 -0.036 0.000 0.998 184 D CA 2.054 56.032 54.000 -0.038 0.000 0.842 184 D CB -0.215 40.565 40.800 -0.034 0.000 0.974 184 D HN 0.462 nan 8.370 nan 0.000 0.447 185 G N -2.598 106.181 108.800 -0.035 0.000 4.446 185 G HA2 0.301 4.261 3.960 0.000 0.000 0.205 185 G HA3 0.301 4.261 3.960 0.000 0.000 0.205 185 G C 0.963 175.859 174.900 -0.005 0.000 0.820 185 G CA 0.570 45.655 45.100 -0.025 0.000 0.792 185 G HN 0.604 nan 8.290 nan 0.000 0.525 186 G N 0.305 109.094 108.800 -0.018 0.000 2.189 186 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 186 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 186 G C 0.208 175.186 174.900 0.130 0.000 0.975 186 G CA 0.919 46.018 45.100 -0.002 0.000 0.644 186 G HN 0.913 nan 8.290 nan 0.000 0.537 187 E N 1.692 121.952 120.200 0.099 0.000 2.351 187 E HA 0.386 4.736 4.350 0.000 0.000 0.266 187 E C 0.729 177.452 176.600 0.206 0.000 1.031 187 E CA -0.293 56.181 56.400 0.124 0.000 0.911 187 E CB 0.174 29.904 29.700 0.050 0.000 0.986 187 E HN 0.667 nan 8.360 nan 0.000 0.446 188 H N 1.484 120.582 119.070 0.046 0.000 2.977 188 H HA 0.818 5.374 4.556 0.000 0.000 0.350 188 H C -1.480 173.926 175.328 0.129 0.000 1.238 188 H CA -1.073 55.014 56.048 0.064 0.000 1.124 188 H CB 1.080 30.886 29.762 0.073 0.000 1.866 188 H HN 0.432 nan 8.280 nan 0.000 0.550 189 A N 0.669 123.465 122.820 -0.040 0.000 2.532 189 A HA 0.439 4.759 4.320 0.000 0.000 0.290 189 A C 1.057 178.167 177.584 -0.790 0.000 1.143 189 A CA -0.415 51.425 52.037 -0.327 0.000 0.728 189 A CB 1.717 20.611 19.000 -0.176 0.000 1.317 189 A HN 0.784 nan 8.150 nan 0.000 0.414 190 M N 0.775 119.722 119.600 -1.089 0.000 2.195 190 M HA -0.185 4.295 4.480 0.000 0.000 0.260 190 M C 1.262 177.329 176.300 -0.387 0.000 1.066 190 M CA 2.194 56.965 55.300 -0.882 0.000 1.089 190 M CB -0.385 31.876 32.600 -0.565 0.000 1.377 190 M HN 0.777 nan 8.290 nan 0.000 0.411 191 N N 0.645 119.166 118.700 -0.297 0.000 2.120 191 N HA -0.163 4.577 4.740 0.000 0.000 0.188 191 N C 1.180 176.593 175.510 -0.163 0.000 1.024 191 N CA 1.866 54.807 53.050 -0.183 0.000 0.852 191 N CB -0.675 37.724 38.487 -0.146 0.000 1.003 191 N HN 0.470 nan 8.380 nan 0.000 0.424 192 D N 0.280 120.577 120.400 -0.173 0.000 2.218 192 D HA -0.041 4.599 4.640 0.000 0.000 0.204 192 D C 1.841 178.043 176.300 -0.162 0.000 0.976 192 D CA 0.748 54.677 54.000 -0.119 0.000 0.853 192 D CB 0.039 40.810 40.800 -0.049 0.000 0.939 192 D HN 0.391 nan 8.370 nan 0.000 0.481 193 I N -2.011 118.402 120.570 -0.262 0.000 3.300 193 I HA 0.087 4.257 4.170 0.000 0.000 0.279 193 I C 0.121 175.852 176.117 -0.644 0.000 1.172 193 I CA 0.109 61.136 61.300 -0.455 0.000 1.431 193 I CB 0.380 38.051 38.000 -0.547 0.000 1.240 193 I HN -0.206 nan 8.210 nan 0.000 0.453 194 F N 0.458 120.307 119.950 -0.168 0.000 2.556 194 F HA 0.615 5.142 4.527 0.000 0.000 0.327 194 F C 0.174 175.881 175.800 -0.155 0.000 1.059 194 F CA -0.861 57.046 58.000 -0.154 0.000 0.953 194 F CB 1.407 40.289 39.000 -0.197 0.000 1.227 194 F HN -0.235 nan 8.300 nan 0.000 0.478 195 R N 1.313 121.869 120.500 0.093 0.000 2.561 195 R HA 0.765 5.105 4.340 0.000 0.000 0.297 195 R C -1.169 175.119 176.300 -0.020 0.000 0.969 195 R CA -0.665 55.435 56.100 -0.001 0.000 0.879 195 R CB 1.538 31.826 30.300 -0.020 0.000 1.178 195 R HN 0.815 nan 8.270 nan 0.000 0.445 196 A N 2.419 125.206 122.820 -0.055 0.000 2.567 196 A HA 0.389 4.709 4.320 0.000 0.000 0.240 196 A C 1.265 178.799 177.584 -0.084 0.000 1.053 196 A CA 1.184 53.176 52.037 -0.075 0.000 0.755 196 A CB -0.559 18.401 19.000 -0.066 0.000 0.978 196 A HN 1.445 nan 8.150 nan 0.000 0.507 197 G N 1.710 110.433 108.800 -0.129 0.000 2.238 197 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 197 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 197 G C 0.074 174.805 174.900 -0.282 0.000 0.996 197 G CA 0.258 45.252 45.100 -0.177 0.000 0.632 197 G HN 0.841 nan 8.290 nan 0.000 0.503 198 E N -0.364 119.721 120.200 -0.191 0.000 2.349 198 E HA 0.519 4.869 4.350 0.000 0.000 0.262 198 E C -0.717 175.725 176.600 -0.262 0.000 1.088 198 E CA -0.576 55.734 56.400 -0.150 0.000 0.899 198 E CB 0.710 30.445 29.700 0.057 0.000 1.044 198 E HN 0.355 nan 8.360 nan 0.000 0.420 199 Y N 0.342 120.684 120.300 0.071 0.000 2.326 199 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 199 Y C 0.280 176.232 175.900 0.087 0.000 1.023 199 Y CA -0.636 57.500 58.100 0.059 0.000 1.143 199 Y CB 1.442 39.932 38.460 0.050 0.000 1.183 199 Y HN 0.455 nan 8.280 nan 0.000 0.485 200 A N 2.411 125.344 122.820 0.188 0.000 2.354 200 A HA 0.649 4.969 4.320 0.000 0.000 0.321 200 A C -1.305 176.377 177.584 0.163 0.000 1.125 200 A CA -0.898 51.229 52.037 0.151 0.000 0.799 200 A CB 0.946 19.922 19.000 -0.041 0.000 1.293 200 A HN 0.627 nan 8.150 nan 0.000 0.452 201 D N 0.956 121.451 120.400 0.158 0.000 2.303 201 D HA 0.471 5.111 4.640 0.000 0.000 0.236 201 D C -0.768 175.647 176.300 0.192 0.000 1.068 201 D CA 0.099 54.185 54.000 0.144 0.000 0.830 201 D CB 1.664 42.526 40.800 0.104 0.000 1.109 201 D HN 0.142 nan 8.370 nan 0.000 0.496 202 V N 1.741 121.714 119.914 0.099 0.000 2.394 202 V HA 0.708 4.828 4.120 0.000 0.000 0.282 202 V C 0.268 176.332 176.094 -0.050 0.000 1.031 202 V CA -0.731 61.542 62.300 -0.044 0.000 0.881 202 V CB 1.341 33.065 31.823 -0.166 0.000 0.982 202 V HN 0.658 nan 8.190 nan 0.000 0.451 203 A N 3.641 126.366 122.820 -0.159 0.000 2.350 203 A HA 1.021 5.341 4.320 0.000 0.000 0.324 203 A C 0.130 177.518 177.584 -0.327 0.000 1.118 203 A CA -0.026 51.825 52.037 -0.309 0.000 0.783 203 A CB 1.789 20.346 19.000 -0.738 0.000 1.236 203 A HN 1.268 nan 8.150 nan 0.000 0.457 204 G N -0.774 107.869 108.800 -0.261 0.000 2.601 204 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 204 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 204 G C -1.765 173.009 174.900 -0.210 0.000 1.456 204 G CA -0.431 44.528 45.100 -0.235 0.000 0.804 204 G HN 0.959 nan 8.290 nan 0.000 0.499 205 V N 2.177 121.956 119.914 -0.225 0.000 2.348 205 V HA 0.414 4.534 4.120 0.000 0.000 0.270 205 V C 1.214 177.173 176.094 -0.226 0.000 1.037 205 V CA -0.065 62.063 62.300 -0.287 0.000 0.872 205 V CB 0.575 32.118 31.823 -0.467 0.000 1.002 205 V HN 1.134 nan 8.190 nan 0.000 0.464 206 T N 3.291 117.738 114.554 -0.178 0.000 2.785 206 T HA 0.033 4.383 4.350 0.000 0.000 0.341 206 T C 0.200 174.855 174.700 -0.075 0.000 1.093 206 T CA -0.323 61.705 62.100 -0.121 0.000 1.103 206 T CB 0.134 68.936 68.868 -0.109 0.000 1.011 206 T HN 0.597 nan 8.240 nan 0.000 0.549 207 K N 1.350 121.720 120.400 -0.050 0.000 2.447 207 K HA 0.320 4.640 4.320 0.000 0.000 0.281 207 K C 0.961 177.553 176.600 -0.015 0.000 1.031 207 K CA -0.050 56.229 56.287 -0.012 0.000 1.019 207 K CB 0.230 32.715 32.500 -0.025 0.000 0.918 207 K HN 0.800 nan 8.250 nan 0.000 0.476 208 G N 2.293 111.115 108.800 0.036 0.000 2.403 208 G HA2 0.059 4.019 3.960 0.000 0.000 0.259 208 G HA3 0.059 4.019 3.960 0.000 0.000 0.259 208 G C 0.048 174.919 174.900 -0.049 0.000 1.244 208 G CA -0.458 44.639 45.100 -0.005 0.000 0.849 208 G HN 0.643 nan 8.290 nan 0.000 0.532 209 K N 1.701 122.059 120.400 -0.070 0.000 2.483 209 K HA 0.304 4.624 4.320 0.000 0.000 0.206 209 K C 1.347 177.916 176.600 -0.052 0.000 1.086 209 K CA 0.086 56.338 56.287 -0.057 0.000 1.052 209 K CB 1.082 33.548 32.500 -0.057 0.000 0.904 209 K HN 0.928 nan 8.250 nan 0.000 0.557 210 G N 2.192 110.955 108.800 -0.062 0.000 2.566 210 G HA2 -0.355 3.605 3.960 0.000 0.000 0.280 210 G HA3 -0.355 3.605 3.960 0.000 0.000 0.280 210 G C 0.022 174.907 174.900 -0.026 0.000 1.225 210 G CA 0.193 45.264 45.100 -0.049 0.000 0.966 210 G HN 0.285 nan 8.290 nan 0.000 0.560 211 T N -0.750 113.797 114.554 -0.012 0.000 2.869 211 T HA 0.665 5.015 4.350 0.000 0.000 0.295 211 T C -0.255 174.448 174.700 0.006 0.000 0.987 211 T CA -0.066 62.038 62.100 0.007 0.000 1.109 211 T CB 1.858 70.734 68.868 0.014 0.000 0.932 211 T HN 0.771 nan 8.240 nan 0.000 0.518 212 Q N 1.201 121.011 119.800 0.016 0.000 2.416 212 Q HA 0.539 4.879 4.340 0.000 0.000 0.281 212 Q C 0.234 176.261 176.000 0.046 0.000 1.067 212 Q CA -0.834 54.979 55.803 0.017 0.000 0.809 212 Q CB 2.298 31.032 28.738 -0.006 0.000 1.418 212 Q HN 0.974 nan 8.270 nan 0.000 0.411 213 G N 0.880 109.712 108.800 0.053 0.000 2.651 213 G HA2 0.277 4.237 3.960 0.000 0.000 0.260 213 G HA3 0.277 4.237 3.960 0.000 0.000 0.260 213 G C -1.776 173.204 174.900 0.133 0.000 1.216 213 G CA -0.852 44.300 45.100 0.087 0.000 0.913 213 G HN 0.317 nan 8.290 nan 0.000 0.535 214 P HA -0.089 nan 4.420 nan 0.000 0.216 214 P C 2.087 179.523 177.300 0.227 0.000 1.150 214 P CA 0.504 63.781 63.100 0.294 0.000 0.837 214 P CB 0.094 31.913 31.700 0.199 0.000 0.786 215 V N 0.518 120.514 119.914 0.137 0.000 2.255 215 V HA -0.283 3.837 4.120 0.000 0.000 0.247 215 V C 2.511 178.650 176.094 0.076 0.000 1.051 215 V CA 2.097 64.457 62.300 0.101 0.000 1.018 215 V CB -0.990 30.877 31.823 0.073 0.000 0.641 215 V HN 0.151 nan 8.190 nan 0.000 0.445 216 K N -0.095 120.335 120.400 0.050 0.000 2.031 216 K HA -0.154 4.166 4.320 0.000 0.000 0.205 216 K C 2.458 179.038 176.600 -0.034 0.000 1.049 216 K CA 1.332 57.624 56.287 0.008 0.000 0.939 216 K CB -0.159 32.339 32.500 -0.002 0.000 0.717 216 K HN 0.228 nan 8.250 nan 0.000 0.438 217 R N -0.921 119.546 120.500 -0.054 0.000 2.092 217 R HA -0.129 4.211 4.340 0.000 0.000 0.231 217 R C 0.982 177.012 176.300 -0.450 0.000 1.119 217 R CA 1.887 57.837 56.100 -0.248 0.000 0.970 217 R CB -0.023 30.132 30.300 -0.242 0.000 0.864 217 R HN 0.339 nan 8.270 nan 0.000 0.440 218 W N -1.468 119.842 121.300 0.017 0.000 2.871 218 W HA 0.356 5.016 4.660 0.000 0.000 0.340 218 W C 0.736 177.261 176.519 0.010 0.000 1.058 218 W CA 0.229 57.582 57.345 0.013 0.000 1.633 218 W CB 0.884 30.355 29.460 0.018 0.000 1.067 218 W HN 0.252 nan 8.180 nan 0.000 0.554 219 G N 1.837 110.741 108.800 0.173 0.000 2.198 219 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 219 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 219 G C 0.078 175.050 174.900 0.121 0.000 1.042 219 G CA 0.106 45.274 45.100 0.114 0.000 0.791 219 G HN 0.401 nan 8.290 nan 0.000 0.502 220 V N -3.114 116.884 119.914 0.141 0.000 3.083 220 V HA 0.691 4.811 4.120 0.000 0.000 0.306 220 V C 0.813 176.952 176.094 0.074 0.000 1.077 220 V CA -0.724 61.636 62.300 0.100 0.000 1.073 220 V CB 1.085 32.966 31.823 0.097 0.000 1.081 220 V HN 0.454 nan 8.190 nan 0.000 0.474 221 Q N 0.833 120.667 119.800 0.056 0.000 2.471 221 Q HA 0.355 4.695 4.340 0.000 0.000 0.223 221 Q C -0.383 175.650 176.000 0.056 0.000 1.045 221 Q CA -0.343 55.490 55.803 0.050 0.000 0.956 221 Q CB 0.701 29.462 28.738 0.039 0.000 1.249 221 Q HN 0.703 nan 8.270 nan 0.000 0.549 222 K N 0.976 121.410 120.400 0.057 0.000 2.106 222 K HA 0.357 4.677 4.320 0.000 0.000 0.246 222 K C -0.324 176.321 176.600 0.075 0.000 0.987 222 K CA -0.912 55.415 56.287 0.067 0.000 0.904 222 K CB 0.896 33.433 32.500 0.062 0.000 1.071 222 K HN 0.331 nan 8.250 nan 0.000 0.453 223 R N 1.853 122.412 120.500 0.098 0.000 2.570 223 R HA 0.080 4.420 4.340 0.000 0.000 0.277 223 R C 0.056 176.432 176.300 0.127 0.000 1.039 223 R CA 0.183 56.356 56.100 0.122 0.000 1.065 223 R CB 0.221 30.626 30.300 0.174 0.000 0.964 223 R HN 0.343 nan 8.270 nan 0.000 0.428 224 K N 0.942 121.435 120.400 0.156 0.000 2.156 224 K HA 0.387 4.707 4.320 0.000 0.000 0.250 224 K C 0.917 177.579 176.600 0.103 0.000 0.955 224 K CA -0.027 56.335 56.287 0.124 0.000 0.855 224 K CB 1.616 34.181 32.500 0.107 0.000 1.101 224 K HN 0.743 nan 8.250 nan 0.000 0.434 225 G N 2.342 111.164 108.800 0.036 0.000 2.651 225 G HA2 -0.446 3.514 3.960 0.000 0.000 0.315 225 G HA3 -0.446 3.514 3.960 0.000 0.000 0.315 225 G C 1.081 175.935 174.900 -0.076 0.000 1.258 225 G CA 1.093 46.175 45.100 -0.029 0.000 1.002 225 G HN 0.678 nan 8.290 nan 0.000 0.551 226 K N -0.231 120.046 120.400 -0.206 0.000 2.103 226 K HA -0.152 4.168 4.320 0.000 0.000 0.207 226 K C 2.332 178.824 176.600 -0.180 0.000 1.048 226 K CA 1.915 58.069 56.287 -0.222 0.000 0.930 226 K CB -0.285 32.035 32.500 -0.300 0.000 0.716 226 K HN 0.670 nan 8.250 nan 0.000 0.444 227 H N -0.415 118.676 119.070 0.034 0.000 2.456 227 H HA -0.059 4.497 4.556 0.000 0.000 0.296 227 H C 1.764 177.150 175.328 0.097 0.000 1.079 227 H CA 1.270 57.346 56.048 0.046 0.000 1.322 227 H CB -0.154 29.616 29.762 0.014 0.000 1.388 227 H HN 0.349 nan 8.280 nan 0.000 0.538 228 A N 0.894 123.807 122.820 0.155 0.000 2.206 228 A HA -0.032 4.288 4.320 0.000 0.000 0.211 228 A C 2.215 179.866 177.584 0.111 0.000 1.158 228 A CA 0.484 52.601 52.037 0.133 0.000 0.761 228 A CB -0.106 18.947 19.000 0.089 0.000 0.801 228 A HN 0.270 nan 8.150 nan 0.000 0.473 229 R N -1.193 119.367 120.500 0.100 0.000 2.335 229 R HA 0.074 4.414 4.340 0.000 0.000 0.210 229 R C 1.185 177.553 176.300 0.113 0.000 0.892 229 R CA 0.034 56.182 56.100 0.080 0.000 1.048 229 R CB 0.155 30.480 30.300 0.043 0.000 1.067 229 R HN 0.381 nan 8.270 nan 0.000 0.524 230 Q N -0.327 119.591 119.800 0.197 0.000 2.369 230 Q HA 0.063 4.403 4.340 0.000 0.000 0.206 230 Q C 1.196 177.396 176.000 0.332 0.000 0.963 230 Q CA 1.354 57.330 55.803 0.288 0.000 0.894 230 Q CB 0.642 29.591 28.738 0.351 0.000 0.965 230 Q HN 0.533 nan 8.270 nan 0.000 0.475 231 G N -1.871 107.059 108.800 0.218 0.000 2.559 231 G HA2 -0.098 3.862 3.960 0.000 0.000 0.202 231 G HA3 -0.098 3.862 3.960 0.000 0.000 0.202 231 G C -0.669 173.981 174.900 -0.418 0.000 0.992 231 G CA -0.712 44.251 45.100 -0.227 0.000 0.764 231 G HN 0.105 nan 8.290 nan 0.000 0.525 232 W N 0.424 121.741 121.300 0.028 0.000 2.619 232 W HA 0.636 5.296 4.660 0.000 0.000 0.327 232 W C 0.476 177.015 176.519 0.034 0.000 1.027 232 W CA -0.742 56.619 57.345 0.027 0.000 1.233 232 W CB 1.353 30.829 29.460 0.026 0.000 1.370 232 W HN 0.036 nan 8.180 nan 0.000 0.453 233 R N 0.872 121.482 120.500 0.184 0.000 2.302 233 R HA 0.138 4.478 4.340 0.000 0.000 0.187 233 R C 0.712 177.082 176.300 0.117 0.000 0.904 233 R CA 0.266 56.444 56.100 0.130 0.000 1.105 233 R CB 0.614 30.957 30.300 0.071 0.000 1.239 233 R HN 0.281 nan 8.270 nan 0.000 0.620 234 R N 1.401 121.963 120.500 0.103 0.000 2.881 234 R HA 0.390 4.730 4.340 0.000 0.000 0.331 234 R C -0.694 175.669 176.300 0.105 0.000 1.207 234 R CA -0.256 55.899 56.100 0.092 0.000 1.265 234 R CB 0.889 31.229 30.300 0.067 0.000 1.351 234 R HN -0.159 nan 8.270 nan 0.000 0.613 235 R N 1.415 121.999 120.500 0.141 0.000 2.621 235 R HA 0.416 4.756 4.340 0.000 0.000 0.292 235 R C 0.419 176.787 176.300 0.113 0.000 0.969 235 R CA -0.887 55.302 56.100 0.149 0.000 0.887 235 R CB 2.162 32.611 30.300 0.248 0.000 1.180 235 R HN 0.261 nan 8.270 nan 0.000 0.450 236 I N -0.742 119.871 120.570 0.072 0.000 3.112 236 I HA 0.139 4.309 4.170 0.000 0.000 0.284 236 I C 1.313 177.426 176.117 -0.006 0.000 1.227 236 I CA 0.117 61.432 61.300 0.026 0.000 1.369 236 I CB 0.544 38.545 38.000 0.002 0.000 1.376 236 I HN 0.705 nan 8.210 nan 0.000 0.608 237 G N 3.344 112.117 108.800 -0.045 0.000 2.480 237 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 237 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 237 G C 0.488 175.333 174.900 -0.091 0.000 1.200 237 G CA 1.072 46.117 45.100 -0.093 0.000 0.782 237 G HN 1.009 nan 8.290 nan 0.000 0.554 238 N N -1.611 117.050 118.700 -0.065 0.000 2.708 238 N HA 0.226 4.966 4.740 0.000 0.000 0.257 238 N C -0.079 175.403 175.510 -0.047 0.000 1.373 238 N CA -0.740 52.275 53.050 -0.059 0.000 0.843 238 N CB 1.112 39.559 38.487 -0.066 0.000 1.503 238 N HN -0.005 nan 8.380 nan 0.000 0.504 239 L N -0.067 121.131 121.223 -0.042 0.000 2.612 239 L HA 0.344 4.684 4.340 0.000 0.000 0.230 239 L C 1.005 177.851 176.870 -0.041 0.000 1.140 239 L CA 0.462 55.278 54.840 -0.041 0.000 0.896 239 L CB -0.756 41.284 42.059 -0.032 0.000 1.065 239 L HN 0.943 nan 8.230 nan 0.000 0.447 240 G N -0.300 108.478 108.800 -0.037 0.000 2.351 240 G HA2 0.034 3.994 3.960 0.000 0.000 0.353 240 G HA3 0.034 3.994 3.960 0.000 0.000 0.353 240 G C -3.011 171.887 174.900 -0.003 0.000 1.358 240 G CA -1.002 44.085 45.100 -0.023 0.000 0.995 240 G HN -0.163 nan 8.290 nan 0.000 0.611 241 P HA 0.128 nan 4.420 nan 0.000 0.275 241 P C 0.511 177.891 177.300 0.133 0.000 1.266 241 P CA -0.412 62.732 63.100 0.073 0.000 0.793 241 P CB 0.766 32.507 31.700 0.069 0.000 1.074 242 W N 0.717 122.003 121.300 -0.024 0.000 2.358 242 W HA -0.041 4.619 4.660 0.000 0.000 0.303 242 W C -0.191 176.318 176.519 -0.017 0.000 1.208 242 W CA 1.305 58.638 57.345 -0.019 0.000 1.274 242 W CB -0.462 28.987 29.460 -0.018 0.000 1.138 242 W HN 0.286 nan 8.180 nan 0.000 0.515 243 N N 0.622 119.493 118.700 0.285 0.000 2.295 243 N HA 0.207 4.947 4.740 0.000 0.000 0.293 243 N C -2.580 172.976 175.510 0.077 0.000 1.040 243 N CA -1.148 51.992 53.050 0.149 0.000 0.840 243 N CB 2.047 40.574 38.487 0.066 0.000 1.468 243 N HN -0.206 nan 8.380 nan 0.000 0.478 244 P HA 0.105 nan 4.420 nan 0.000 0.268 244 P C -0.260 177.084 177.300 0.073 0.000 1.204 244 P CA -0.123 63.011 63.100 0.056 0.000 0.768 244 P CB 0.586 32.304 31.700 0.029 0.000 0.842 245 S N 3.401 119.154 115.700 0.089 0.000 3.870 245 S HA 0.071 4.541 4.470 0.000 0.000 0.198 245 S C 0.693 175.316 174.600 0.037 0.000 1.336 245 S CA -0.267 57.983 58.200 0.083 0.000 1.049 245 S CB -1.047 62.215 63.200 0.104 0.000 1.412 245 S HN 0.519 nan 8.310 nan 0.000 0.448 246 R N -1.980 118.534 120.500 0.023 0.000 2.709 246 R HA 0.479 4.819 4.340 0.000 0.000 0.270 246 R C -1.917 174.382 176.300 -0.002 0.000 1.038 246 R CA -1.006 55.099 56.100 0.007 0.000 0.872 246 R CB 0.580 30.886 30.300 0.010 0.000 1.259 246 R HN -0.021 nan 8.270 nan 0.000 0.473 247 V N 2.400 122.308 119.914 -0.010 0.000 2.406 247 V HA 0.326 4.446 4.120 0.000 0.000 0.272 247 V C 0.602 176.683 176.094 -0.022 0.000 1.043 247 V CA -0.465 61.823 62.300 -0.019 0.000 0.915 247 V CB 1.059 32.869 31.823 -0.021 0.000 0.988 247 V HN 0.543 nan 8.190 nan 0.000 0.466 248 R N 2.615 123.096 120.500 -0.032 0.000 2.539 248 R HA 0.130 4.470 4.340 0.000 0.000 0.275 248 R C 1.517 177.785 176.300 -0.053 0.000 1.077 248 R CA 0.388 56.466 56.100 -0.037 0.000 1.097 248 R CB 0.835 31.109 30.300 -0.042 0.000 1.018 248 R HN 0.906 nan 8.270 nan 0.000 0.483 249 S N -0.090 115.584 115.700 -0.044 0.000 2.507 249 S HA -0.126 4.344 4.470 0.000 0.000 0.235 249 S C 1.620 176.161 174.600 -0.099 0.000 0.988 249 S CA 1.333 59.504 58.200 -0.048 0.000 0.944 249 S CB -0.238 62.952 63.200 -0.017 0.000 0.762 249 S HN 0.811 nan 8.310 nan 0.000 0.526 250 T N -0.148 114.337 114.554 -0.114 0.000 3.113 250 T HA 0.177 4.527 4.350 0.000 0.000 0.256 250 T C 0.668 175.204 174.700 -0.272 0.000 1.131 250 T CA 0.292 62.290 62.100 -0.170 0.000 1.074 250 T CB -0.708 68.093 68.868 -0.111 0.000 0.944 250 T HN 0.475 nan 8.240 nan 0.000 0.516 251 V N 2.775 122.546 119.914 -0.239 0.000 2.530 251 V HA 0.444 4.564 4.120 0.000 0.000 0.282 251 V C -2.500 173.337 176.094 -0.429 0.000 1.048 251 V CA -2.604 59.534 62.300 -0.270 0.000 0.997 251 V CB 0.758 32.489 31.823 -0.155 0.000 0.987 251 V HN 0.135 nan 8.190 nan 0.000 0.477 252 P HA 0.162 nan 4.420 nan 0.000 0.260 252 P C -0.765 176.351 177.300 -0.306 0.000 1.207 252 P CA 0.452 63.047 63.100 -0.841 0.000 0.780 252 P CB 0.338 31.732 31.700 -0.509 0.000 0.789 253 Q N 0.774 120.495 119.800 -0.131 0.000 2.528 253 Q HA 0.258 4.598 4.340 0.000 0.000 0.289 253 Q C -0.035 176.137 176.000 0.287 0.000 1.091 253 Q CA -1.014 54.848 55.803 0.099 0.000 0.797 253 Q CB 1.934 30.702 28.738 0.051 0.000 1.466 253 Q HN 0.458 nan 8.270 nan 0.000 0.436 254 Q N 0.275 120.187 119.800 0.187 0.000 2.540 254 Q HA 0.351 4.691 4.340 0.000 0.000 0.256 254 Q C -0.320 175.775 176.000 0.158 0.000 1.084 254 Q CA 1.139 57.039 55.803 0.161 0.000 0.956 254 Q CB 0.465 29.263 28.738 0.100 0.000 1.303 254 Q HN 0.807 nan 8.270 nan 0.000 0.509 255 G N 1.443 110.314 108.800 0.118 0.000 2.350 255 G HA2 -0.073 3.887 3.960 0.000 0.000 0.282 255 G HA3 -0.073 3.887 3.960 0.000 0.000 0.282 255 G C -1.523 173.424 174.900 0.077 0.000 1.314 255 G CA -0.834 44.327 45.100 0.102 0.000 0.915 255 G HN 0.542 nan 8.290 nan 0.000 0.499 256 Q N 0.729 120.582 119.800 0.087 0.000 2.255 256 Q HA 0.428 4.768 4.340 0.000 0.000 0.280 256 Q C 0.090 176.160 176.000 0.117 0.000 1.068 256 Q CA 0.935 56.789 55.803 0.085 0.000 0.911 256 Q CB 0.770 29.579 28.738 0.119 0.000 1.157 256 Q HN 0.904 nan 8.270 nan 0.000 0.380 257 T N 0.872 115.444 114.554 0.030 0.000 2.881 257 T HA 0.679 5.029 4.350 0.000 0.000 0.291 257 T C -0.186 174.426 174.700 -0.145 0.000 0.990 257 T CA 0.340 62.449 62.100 0.015 0.000 0.976 257 T CB 1.021 69.860 68.868 -0.049 0.000 0.970 257 T HN 0.826 nan 8.240 nan 0.000 0.438 258 G N 2.968 111.512 108.800 -0.426 0.000 2.541 258 G HA2 0.239 4.199 3.960 0.000 0.000 0.686 258 G HA3 0.239 4.199 3.960 0.000 0.000 0.686 258 G C -0.426 174.064 174.900 -0.683 0.000 1.286 258 G CA -0.046 44.778 45.100 -0.461 0.000 0.894 258 G HN 1.940 nan 8.290 nan 0.000 0.575 259 Y N 0.011 120.030 120.300 -0.469 0.000 3.234 259 Y HA -0.229 4.321 4.550 0.000 0.000 0.207 259 Y C 0.533 176.258 175.900 -0.291 0.000 1.316 259 Y CA 1.843 59.758 58.100 -0.308 0.000 1.309 259 Y CB -1.776 36.559 38.460 -0.208 0.000 1.408 259 Y HN 0.889 nan 8.280 nan 0.000 0.544 260 H N -0.633 118.356 119.070 -0.135 0.000 2.670 260 H HA 0.468 5.024 4.556 0.000 0.000 0.361 260 H C -0.175 175.045 175.328 -0.180 0.000 1.169 260 H CA -0.809 55.160 56.048 -0.131 0.000 1.198 260 H CB 1.129 30.850 29.762 -0.069 0.000 1.700 260 H HN 0.350 nan 8.280 nan 0.000 0.542 261 Q N 2.088 121.880 119.800 -0.013 0.000 2.288 261 Q HA 0.265 4.605 4.340 0.000 0.000 0.254 261 Q C -0.749 175.232 176.000 -0.031 0.000 0.932 261 Q CA -0.690 55.060 55.803 -0.088 0.000 0.902 261 Q CB 0.568 29.238 28.738 -0.114 0.000 1.203 261 Q HN 0.468 nan 8.270 nan 0.000 0.415 262 R N 2.181 122.640 120.500 -0.068 0.000 2.725 262 R HA 0.466 4.806 4.340 0.000 0.000 0.277 262 R C -1.299 174.967 176.300 -0.058 0.000 0.987 262 R CA -0.674 55.414 56.100 -0.019 0.000 0.901 262 R CB 2.359 32.639 30.300 -0.034 0.000 1.207 262 R HN 0.618 nan 8.270 nan 0.000 0.463 263 T N 2.097 116.652 114.554 0.001 0.000 2.991 263 T HA 0.230 4.580 4.350 0.000 0.000 0.347 263 T C -0.476 174.253 174.700 0.048 0.000 1.122 263 T CA -0.652 61.454 62.100 0.010 0.000 1.062 263 T CB 0.994 69.886 68.868 0.039 0.000 1.043 263 T HN 0.185 nan 8.240 nan 0.000 0.491 264 E N 2.943 123.159 120.200 0.027 0.000 2.223 264 E HA 0.213 4.563 4.350 0.000 0.000 0.282 264 E C -0.295 176.338 176.600 0.055 0.000 1.046 264 E CA -0.571 55.849 56.400 0.033 0.000 0.857 264 E CB 1.145 30.849 29.700 0.006 0.000 1.055 264 E HN 0.288 nan 8.360 nan 0.000 0.409 265 L N 3.222 124.477 121.223 0.053 0.000 2.399 265 L HA 0.108 4.448 4.340 0.000 0.000 0.266 265 L C 0.372 177.271 176.870 0.049 0.000 1.114 265 L CA -0.157 54.714 54.840 0.051 0.000 0.804 265 L CB 0.077 42.155 42.059 0.032 0.000 1.146 265 L HN 0.461 nan 8.230 nan 0.000 0.451 266 N N 1.472 120.208 118.700 0.060 0.000 2.642 266 N HA -0.192 4.548 4.740 0.000 0.000 0.269 266 N C -0.871 174.747 175.510 0.180 0.000 1.073 266 N CA 0.648 53.740 53.050 0.070 0.000 0.748 266 N CB -0.833 37.588 38.487 -0.110 0.000 0.894 266 N HN 0.413 nan 8.380 nan 0.000 0.548 267 K N 1.327 121.863 120.400 0.226 0.000 2.293 267 K HA 0.241 4.561 4.320 0.000 0.000 0.267 267 K C 0.654 177.382 176.600 0.214 0.000 1.010 267 K CA -0.511 55.895 56.287 0.197 0.000 0.875 267 K CB 1.895 34.468 32.500 0.122 0.000 1.106 267 K HN 0.286 nan 8.250 nan 0.000 0.450 268 R N 3.627 124.244 120.500 0.195 0.000 2.401 268 R HA 0.153 4.493 4.340 0.000 0.000 0.299 268 R C -0.234 176.013 176.300 -0.087 0.000 1.064 268 R CA -0.262 55.787 56.100 -0.084 0.000 1.000 268 R CB 0.355 30.594 30.300 -0.102 0.000 0.973 268 R HN 0.492 nan 8.270 nan 0.000 0.438 269 L N 7.140 128.266 121.223 -0.162 0.000 2.312 269 L HA 0.087 4.427 4.340 0.000 0.000 0.287 269 L C 1.265 178.069 176.870 -0.109 0.000 1.091 269 L CA -0.559 54.202 54.840 -0.132 0.000 0.846 269 L CB 0.784 42.729 42.059 -0.190 0.000 1.219 269 L HN 0.738 nan 8.230 nan 0.000 0.439 270 I N 1.180 121.715 120.570 -0.058 0.000 2.315 270 I HA -0.080 4.090 4.170 0.000 0.000 0.248 270 I C 0.678 176.780 176.117 -0.025 0.000 1.117 270 I CA 1.328 62.607 61.300 -0.034 0.000 1.404 270 I CB -0.644 37.355 38.000 -0.001 0.000 1.071 270 I HN 0.675 nan 8.210 nan 0.000 0.419 271 D N -1.040 119.351 120.400 -0.015 0.000 2.734 271 D HA 0.375 5.015 4.640 0.000 0.000 0.224 271 D C -1.216 175.068 176.300 -0.027 0.000 1.222 271 D CA -0.399 53.597 54.000 -0.007 0.000 0.761 271 D CB 1.370 42.199 40.800 0.049 0.000 1.569 271 D HN -0.078 nan 8.370 nan 0.000 0.477 272 I N 2.525 123.031 120.570 -0.106 0.000 2.406 272 I HA 0.800 4.971 4.170 0.000 0.000 0.290 272 I C 0.834 176.756 176.117 -0.325 0.000 0.999 272 I CA -0.432 60.739 61.300 -0.216 0.000 1.124 272 I CB 1.775 39.655 38.000 -0.201 0.000 1.289 272 I HN 0.466 nan 8.210 nan 0.000 0.441 273 G N 4.504 112.883 108.800 -0.701 0.000 2.815 273 G HA2 0.650 4.610 3.960 0.000 0.000 0.305 273 G HA3 0.650 4.610 3.960 0.000 0.000 0.305 273 G C -1.832 172.526 174.900 -0.903 0.000 1.277 273 G CA -0.324 44.332 45.100 -0.740 0.000 0.795 273 G HN 0.551 nan 8.290 nan 0.000 0.528 274 E N -1.475 118.409 120.200 -0.526 0.000 2.354 274 E HA 0.522 4.872 4.350 0.000 0.000 0.283 274 E C -0.086 176.570 176.600 0.093 0.000 0.938 274 E CA 0.174 56.462 56.400 -0.187 0.000 0.777 274 E CB 1.657 31.291 29.700 -0.110 0.000 1.222 274 E HN 1.861 nan 8.360 nan 0.000 0.423 275 G N 3.204 112.139 108.800 0.225 0.000 2.255 275 G HA2 -0.098 3.862 3.960 0.000 0.000 0.216 275 G HA3 -0.098 3.862 3.960 0.000 0.000 0.216 275 G C -0.666 174.369 174.900 0.226 0.000 1.307 275 G CA 0.128 45.348 45.100 0.200 0.000 1.162 275 G HN 0.666 nan 8.290 nan 0.000 0.494 276 D N -0.372 120.110 120.400 0.138 0.000 2.513 276 D HA 0.295 4.935 4.640 0.000 0.000 0.222 276 D C 1.225 177.523 176.300 -0.004 0.000 1.210 276 D CA 0.463 54.502 54.000 0.064 0.000 0.825 276 D CB 0.475 41.302 40.800 0.044 0.000 1.037 276 D HN 0.350 nan 8.370 nan 0.000 0.506 277 E N 1.377 121.592 120.200 0.024 0.000 2.097 277 E HA -0.113 4.237 4.350 0.000 0.000 0.196 277 E C -0.635 175.871 176.600 -0.158 0.000 1.000 277 E CA 1.764 58.144 56.400 -0.034 0.000 0.804 277 E CB -0.886 28.853 29.700 0.065 0.000 0.740 277 E HN 0.424 nan 8.360 nan 0.000 0.454 278 P HA 0.054 nan 4.420 nan 0.000 0.252 278 P C -0.321 176.897 177.300 -0.135 0.000 1.218 278 P CA 0.416 63.352 63.100 -0.274 0.000 0.807 278 P CB 0.369 31.773 31.700 -0.494 0.000 1.072 279 T N 1.383 115.870 114.554 -0.111 0.000 2.928 279 T HA 0.122 4.472 4.350 0.000 0.000 0.305 279 T C 0.525 175.000 174.700 -0.376 0.000 1.035 279 T CA 0.285 62.277 62.100 -0.179 0.000 1.145 279 T CB 0.695 69.529 68.868 -0.057 0.000 0.963 279 T HN -0.220 nan 8.240 nan 0.000 0.545 280 V N 3.806 123.269 119.914 -0.751 0.000 2.686 280 V HA 0.128 4.248 4.120 0.000 0.000 0.295 280 V C 0.531 176.424 176.094 -0.336 0.000 1.057 280 V CA -0.780 61.186 62.300 -0.556 0.000 1.012 280 V CB 1.243 32.612 31.823 -0.758 0.000 1.006 280 V HN 0.818 nan 8.190 nan 0.000 0.477 281 D N 2.915 123.193 120.400 -0.202 0.000 2.458 281 D HA 0.332 4.972 4.640 0.000 0.000 0.243 281 D C 1.134 177.370 176.300 -0.107 0.000 1.146 281 D CA 1.531 55.458 54.000 -0.122 0.000 0.877 281 D CB 1.071 41.825 40.800 -0.076 0.000 1.176 281 D HN 0.964 nan 8.370 nan 0.000 0.461 282 G N 1.475 110.230 108.800 -0.076 0.000 2.176 282 G HA2 -0.027 3.933 3.960 0.000 0.000 0.253 282 G HA3 -0.027 3.933 3.960 0.000 0.000 0.253 282 G C 0.668 175.541 174.900 -0.045 0.000 0.979 282 G CA 0.279 45.350 45.100 -0.049 0.000 0.641 282 G HN 1.326 nan 8.290 nan 0.000 0.530 283 G N -1.427 107.322 108.800 -0.085 0.000 2.722 283 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 283 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 283 G C -0.183 174.697 174.900 -0.032 0.000 1.282 283 G CA -0.182 44.892 45.100 -0.043 0.000 0.817 283 G HN 1.235 nan 8.290 nan 0.000 0.605 284 F N 0.364 120.370 119.950 0.093 0.000 2.578 284 F HA 0.295 4.822 4.527 0.000 0.000 0.381 284 F C 1.666 177.531 175.800 0.109 0.000 1.069 284 F CA -0.004 58.055 58.000 0.098 0.000 1.231 284 F CB 0.845 39.928 39.000 0.139 0.000 1.086 284 F HN 0.395 nan 8.300 nan 0.000 0.564 285 V N 5.473 125.532 119.914 0.241 0.000 2.557 285 V HA -0.111 4.009 4.120 0.000 0.000 0.301 285 V C 0.742 176.943 176.094 0.178 0.000 1.026 285 V CA -0.178 62.217 62.300 0.159 0.000 1.137 285 V CB -0.136 31.750 31.823 0.106 0.000 0.917 285 V HN 0.957 nan 8.190 nan 0.000 0.484 286 N N 2.367 121.150 118.700 0.140 0.000 2.741 286 N HA -0.246 4.494 4.740 0.000 0.000 0.250 286 N C -0.212 175.416 175.510 0.197 0.000 1.115 286 N CA 1.762 54.888 53.050 0.127 0.000 0.724 286 N CB -0.891 37.655 38.487 0.098 0.000 1.090 286 N HN 0.960 nan 8.380 nan 0.000 0.558 287 Y N -1.280 119.066 120.300 0.076 0.000 3.261 287 Y HA 0.505 5.055 4.550 0.000 0.000 0.157 287 Y C 1.281 177.231 175.900 0.083 0.000 0.889 287 Y CA 1.564 59.705 58.100 0.069 0.000 1.869 287 Y CB 0.356 38.857 38.460 0.068 0.000 1.379 287 Y HN 0.130 nan 8.280 nan 0.000 0.306 288 G N 0.574 109.493 108.800 0.199 0.000 2.373 288 G HA2 0.155 4.115 3.960 0.000 0.000 0.250 288 G HA3 0.155 4.115 3.960 0.000 0.000 0.250 288 G C -1.706 173.355 174.900 0.269 0.000 1.304 288 G CA -0.772 44.372 45.100 0.074 0.000 0.948 288 G HN 0.150 nan 8.290 nan 0.000 0.474 289 E N -0.412 119.881 120.200 0.156 0.000 2.166 289 E HA 0.535 4.885 4.350 0.000 0.000 0.275 289 E C -0.731 176.009 176.600 0.233 0.000 0.941 289 E CA -0.714 55.797 56.400 0.184 0.000 0.784 289 E CB 2.752 32.499 29.700 0.078 0.000 1.115 289 E HN 0.306 nan 8.360 nan 0.000 0.399 290 V N 2.880 122.977 119.914 0.305 0.000 2.383 290 V HA 0.188 4.308 4.120 0.000 0.000 0.275 290 V C -0.392 175.806 176.094 0.175 0.000 1.036 290 V CA -0.222 62.241 62.300 0.271 0.000 0.889 290 V CB 1.231 33.234 31.823 0.300 0.000 0.985 290 V HN 0.679 nan 8.190 nan 0.000 0.459 291 D N 3.404 123.902 120.400 0.164 0.000 2.668 291 D HA 0.574 5.214 4.640 0.000 0.000 0.247 291 D C -0.046 176.342 176.300 0.146 0.000 1.268 291 D CA 0.570 54.653 54.000 0.139 0.000 0.842 291 D CB 0.724 41.580 40.800 0.094 0.000 1.399 291 D HN 0.798 nan 8.370 nan 0.000 0.530 292 G N 1.346 110.265 108.800 0.198 0.000 2.335 292 G HA2 0.323 4.283 3.960 0.000 0.000 0.291 292 G HA3 0.323 4.283 3.960 0.000 0.000 0.291 292 G C -2.993 172.015 174.900 0.180 0.000 1.261 292 G CA -0.808 44.388 45.100 0.159 0.000 0.871 292 G HN 0.048 nan 8.290 nan 0.000 0.491 293 P HA 0.370 nan 4.420 nan 0.000 0.265 293 P C -1.136 176.211 177.300 0.078 0.000 1.222 293 P CA 0.449 63.548 63.100 -0.002 0.000 0.767 293 P CB -0.137 31.573 31.700 0.016 0.000 0.801 294 Y N 0.435 120.749 120.300 0.024 0.000 2.669 294 Y HA 0.875 5.425 4.550 0.000 0.000 0.335 294 Y C -0.723 175.159 175.900 -0.031 0.000 1.116 294 Y CA -1.256 56.856 58.100 0.020 0.000 1.081 294 Y CB 0.749 39.228 38.460 0.032 0.000 1.297 294 Y HN 0.089 nan 8.280 nan 0.000 0.484 295 T N 2.376 117.085 114.554 0.257 0.000 2.912 295 T HA 0.539 4.889 4.350 0.000 0.000 0.299 295 T C -1.231 173.572 174.700 0.172 0.000 1.052 295 T CA -0.665 61.491 62.100 0.093 0.000 0.996 295 T CB 1.305 70.090 68.868 -0.139 0.000 1.070 295 T HN 0.640 nan 8.240 nan 0.000 0.465 296 L N 2.862 124.157 121.223 0.119 0.000 2.295 296 L HA 0.544 4.884 4.340 0.000 0.000 0.281 296 L C -0.513 176.381 176.870 0.039 0.000 1.018 296 L CA -0.945 53.943 54.840 0.080 0.000 0.841 296 L CB 1.279 43.388 42.059 0.082 0.000 1.218 296 L HN 0.335 nan 8.230 nan 0.000 0.424 297 V N 3.626 123.573 119.914 0.055 0.000 2.432 297 V HA 0.160 4.280 4.120 0.000 0.000 0.275 297 V C 0.515 176.635 176.094 0.043 0.000 1.043 297 V CA -0.693 61.643 62.300 0.060 0.000 0.925 297 V CB 1.658 33.549 31.823 0.114 0.000 0.985 297 V HN 0.632 nan 8.190 nan 0.000 0.466 298 K N 4.146 124.571 120.400 0.041 0.000 2.447 298 K HA 0.413 4.733 4.320 0.000 0.000 0.281 298 K C 0.792 177.421 176.600 0.048 0.000 1.031 298 K CA 1.082 57.397 56.287 0.047 0.000 1.019 298 K CB -0.051 32.485 32.500 0.059 0.000 0.918 298 K HN 1.100 nan 8.250 nan 0.000 0.476 299 G N 2.535 111.360 108.800 0.041 0.000 2.593 299 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 299 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 299 G C -0.546 174.364 174.900 0.016 0.000 1.312 299 G CA -0.168 44.950 45.100 0.031 0.000 0.896 299 G HN 0.925 nan 8.290 nan 0.000 0.574 300 S N -1.441 114.262 115.700 0.005 0.000 2.632 300 S HA 0.730 5.200 4.470 0.000 0.000 0.271 300 S C -0.257 174.328 174.600 -0.024 0.000 1.260 300 S CA -0.108 58.084 58.200 -0.013 0.000 1.010 300 S CB 2.181 65.370 63.200 -0.019 0.000 0.965 300 S HN 1.652 nan 8.310 nan 0.000 0.534 301 V N 2.865 122.752 119.914 -0.046 0.000 2.623 301 V HA 0.452 4.572 4.120 0.000 0.000 0.304 301 V C -2.331 173.712 176.094 -0.084 0.000 1.054 301 V CA -1.888 60.370 62.300 -0.071 0.000 0.882 301 V CB 1.949 33.719 31.823 -0.088 0.000 1.002 301 V HN 0.908 nan 8.190 nan 0.000 0.424 302 P HA 0.339 nan 4.420 nan 0.000 0.264 302 P C 0.179 177.417 177.300 -0.103 0.000 1.183 302 P CA 1.026 64.068 63.100 -0.097 0.000 0.763 302 P CB 0.746 32.383 31.700 -0.106 0.000 0.807 303 G N 3.000 111.749 108.800 -0.085 0.000 2.570 303 G HA2 -0.011 3.949 3.960 0.000 0.000 0.686 303 G HA3 -0.011 3.949 3.960 0.000 0.000 0.686 303 G C -3.308 171.564 174.900 -0.046 0.000 1.257 303 G CA -0.802 44.257 45.100 -0.069 0.000 0.846 303 G HN 0.554 nan 8.290 nan 0.000 0.627 304 P HA 0.391 nan 4.420 nan 0.000 0.281 304 P C -0.736 176.563 177.300 -0.001 0.000 1.281 304 P CA -0.516 62.583 63.100 -0.003 0.000 0.811 304 P CB 0.892 32.606 31.700 0.025 0.000 1.154 305 D N 0.539 120.943 120.400 0.007 0.000 2.414 305 D HA 0.037 4.677 4.640 0.000 0.000 0.242 305 D C 0.824 177.202 176.300 0.129 0.000 1.129 305 D CA 0.487 54.490 54.000 0.006 0.000 0.885 305 D CB 0.286 41.110 40.800 0.040 0.000 1.198 305 D HN 0.430 nan 8.370 nan 0.000 0.437 306 K N -0.668 119.855 120.400 0.205 0.000 3.573 306 K HA -0.196 4.124 4.320 0.000 0.000 0.280 306 K C 0.636 177.393 176.600 0.261 0.000 1.257 306 K CA 0.661 57.127 56.287 0.299 0.000 0.990 306 K CB -0.720 31.899 32.500 0.199 0.000 1.297 306 K HN 0.384 nan 8.250 nan 0.000 0.488 307 R N 1.720 122.325 120.500 0.175 0.000 2.539 307 R HA 0.259 4.599 4.340 0.000 0.000 0.275 307 R C -0.315 176.075 176.300 0.149 0.000 1.077 307 R CA -0.431 55.762 56.100 0.155 0.000 1.097 307 R CB 0.477 30.806 30.300 0.049 0.000 1.018 307 R HN 0.116 nan 8.270 nan 0.000 0.483 308 L N 5.807 127.093 121.223 0.105 0.000 2.418 308 L HA 0.168 4.508 4.340 0.000 0.000 0.274 308 L C -0.733 176.001 176.870 -0.227 0.000 1.135 308 L CA 0.080 54.807 54.840 -0.187 0.000 0.870 308 L CB 0.930 42.909 42.059 -0.134 0.000 1.154 308 L HN 0.379 nan 8.230 nan 0.000 0.462 309 V N 3.298 123.026 119.914 -0.308 0.000 2.815 309 V HA 0.722 4.842 4.120 0.000 0.000 0.314 309 V C -0.106 175.750 176.094 -0.397 0.000 1.064 309 V CA -0.998 61.092 62.300 -0.349 0.000 0.952 309 V CB 1.770 33.355 31.823 -0.397 0.000 1.020 309 V HN 0.760 nan 8.190 nan 0.000 0.439 310 R N 1.810 122.075 120.500 -0.391 0.000 2.637 310 R HA 0.661 5.001 4.340 0.000 0.000 0.291 310 R C -1.693 174.559 176.300 -0.080 0.000 0.963 310 R CA -0.387 55.618 56.100 -0.158 0.000 0.901 310 R CB 2.258 32.513 30.300 -0.075 0.000 1.160 310 R HN 0.743 nan 8.270 nan 0.000 0.457 311 F N 1.443 121.621 119.950 0.380 0.000 2.492 311 F HA 0.554 5.081 4.527 0.000 0.000 0.327 311 F C 0.683 176.713 175.800 0.383 0.000 1.079 311 F CA -0.691 57.487 58.000 0.297 0.000 0.967 311 F CB 1.504 40.535 39.000 0.053 0.000 1.169 311 F HN 0.137 nan 8.300 nan 0.000 0.472 312 R N 2.852 123.588 120.500 0.393 0.000 2.566 312 R HA 0.404 4.744 4.340 0.000 0.000 0.271 312 R C -3.458 173.018 176.300 0.293 0.000 1.071 312 R CA -1.981 54.205 56.100 0.143 0.000 0.915 312 R CB 2.439 32.232 30.300 -0.844 0.000 1.228 312 R HN 0.252 nan 8.270 nan 0.000 0.449 313 P HA 0.004 nan 4.420 nan 0.000 0.263 313 P C -0.592 176.807 177.300 0.165 0.000 1.195 313 P CA 0.303 63.593 63.100 0.317 0.000 0.762 313 P CB 0.660 32.447 31.700 0.145 0.000 0.799 314 A N 3.962 126.890 122.820 0.180 0.000 2.592 314 A HA -0.020 4.300 4.320 0.000 0.000 0.250 314 A C 1.516 179.140 177.584 0.067 0.000 1.017 314 A CA 0.453 52.560 52.037 0.117 0.000 0.794 314 A CB -0.548 18.542 19.000 0.151 0.000 0.917 314 A HN 0.583 nan 8.150 nan 0.000 0.515 315 V N 1.275 121.206 119.914 0.029 0.000 3.129 315 V HA 0.132 4.252 4.120 0.000 0.000 0.259 315 V C 0.921 177.021 176.094 0.010 0.000 1.116 315 V CA 1.369 63.677 62.300 0.014 0.000 1.127 315 V CB -0.830 30.985 31.823 -0.012 0.000 0.742 315 V HN 0.939 nan 8.190 nan 0.000 0.474 316 R N 0.010 120.514 120.500 0.007 0.000 2.684 316 R HA 0.543 4.883 4.340 0.000 0.000 0.252 316 R C -3.250 173.034 176.300 -0.026 0.000 1.628 316 R CA -1.387 54.709 56.100 -0.007 0.000 1.622 316 R CB 0.066 30.359 30.300 -0.012 0.000 1.418 316 R HN 0.274 nan 8.270 nan 0.000 0.697 317 P HA 0.241 nan 4.420 nan 0.000 0.274 317 P C -0.278 176.956 177.300 -0.110 0.000 1.231 317 P CA -0.560 62.486 63.100 -0.089 0.000 0.790 317 P CB 0.876 32.565 31.700 -0.018 0.000 0.951 318 N N 0.057 118.643 118.700 -0.191 0.000 2.414 318 N HA 0.050 4.790 4.740 0.000 0.000 0.177 318 N C -0.109 175.329 175.510 -0.120 0.000 1.062 318 N CA 0.805 53.774 53.050 -0.135 0.000 0.890 318 N CB 0.175 38.582 38.487 -0.133 0.000 1.070 318 N HN 0.452 nan 8.380 nan 0.000 0.454 319 D N 0.345 120.630 120.400 -0.192 0.000 2.384 319 D HA 0.193 4.833 4.640 0.000 0.000 0.250 319 D C -0.140 176.191 176.300 0.052 0.000 1.029 319 D CA -0.346 53.614 54.000 -0.067 0.000 0.990 319 D CB 1.307 42.078 40.800 -0.049 0.000 1.175 319 D HN -0.163 nan 8.370 nan 0.000 0.532 320 Q N 0.486 120.347 119.800 0.102 0.000 2.259 320 Q HA 0.373 4.713 4.340 0.000 0.000 0.249 320 Q C -2.528 173.583 176.000 0.186 0.000 0.914 320 Q CA -1.450 54.424 55.803 0.118 0.000 0.904 320 Q CB 1.046 29.826 28.738 0.070 0.000 1.213 320 Q HN -0.008 nan 8.270 nan 0.000 0.428 321 P HA 0.103 nan 4.420 nan 0.000 0.267 321 P C -1.194 176.134 177.300 0.047 0.000 1.205 321 P CA 0.197 63.356 63.100 0.099 0.000 0.765 321 P CB 0.550 32.284 31.700 0.057 0.000 0.828 322 R N 2.917 123.421 120.500 0.006 0.000 2.505 322 R HA 0.309 4.649 4.340 0.000 0.000 0.284 322 R C -0.112 176.167 176.300 -0.035 0.000 1.324 322 R CA -0.436 55.664 56.100 0.001 0.000 1.432 322 R CB 0.020 30.331 30.300 0.019 0.000 1.107 322 R HN 0.462 nan 8.270 nan 0.000 0.587 323 L N 2.019 123.225 121.223 -0.029 0.000 2.503 323 L HA -0.077 4.263 4.340 0.000 0.000 0.287 323 L C 0.329 177.178 176.870 -0.034 0.000 1.252 323 L CA 0.322 55.140 54.840 -0.037 0.000 0.835 323 L CB 0.298 42.342 42.059 -0.026 0.000 1.099 323 L HN 0.638 nan 8.230 nan 0.000 0.516 324 D N 0.605 120.982 120.400 -0.039 0.000 2.982 324 D HA -0.136 4.504 4.640 0.000 0.000 0.207 324 D C -2.062 174.224 176.300 -0.022 0.000 1.258 324 D CA 0.022 54.003 54.000 -0.032 0.000 0.758 324 D CB -0.910 39.875 40.800 -0.026 0.000 0.886 324 D HN 0.339 nan 8.370 nan 0.000 0.389 325 P HA 0.004 nan 4.420 nan 0.000 0.266 325 P C 0.192 177.491 177.300 -0.001 0.000 1.195 325 P CA 0.138 63.230 63.100 -0.012 0.000 0.768 325 P CB 0.636 32.325 31.700 -0.017 0.000 0.838 326 E N 2.150 122.354 120.200 0.007 0.000 2.166 326 E HA 0.167 4.517 4.350 0.000 0.000 0.279 326 E C -0.921 175.693 176.600 0.023 0.000 1.095 326 E CA -0.444 55.964 56.400 0.014 0.000 0.888 326 E CB 0.289 29.999 29.700 0.016 0.000 1.041 326 E HN 0.109 nan 8.360 nan 0.000 0.414 327 V N 7.451 127.380 119.914 0.024 0.000 2.320 327 V HA 0.132 4.252 4.120 0.000 0.000 0.265 327 V C 1.330 177.454 176.094 0.050 0.000 1.048 327 V CA -0.428 61.892 62.300 0.033 0.000 0.865 327 V CB 0.764 32.601 31.823 0.022 0.000 1.043 327 V HN 0.708 nan 8.190 nan 0.000 0.474 328 R N 2.819 123.361 120.500 0.071 0.000 2.119 328 R HA 0.058 4.398 4.340 0.000 0.000 0.222 328 R C -0.078 176.329 176.300 0.179 0.000 1.088 328 R CA 0.921 57.079 56.100 0.097 0.000 0.984 328 R CB 0.176 30.527 30.300 0.085 0.000 0.884 328 R HN 0.645 nan 8.270 nan 0.000 0.447 329 Y N -1.169 119.128 120.300 -0.006 0.000 2.521 329 Y HA 0.292 4.842 4.550 0.000 0.000 0.328 329 Y C -1.667 174.203 175.900 -0.049 0.000 1.151 329 Y CA -1.111 56.974 58.100 -0.024 0.000 1.054 329 Y CB 1.641 40.087 38.460 -0.023 0.000 1.338 329 Y HN -0.344 nan 8.280 nan 0.000 0.453 330 V N 4.612 124.036 119.914 -0.818 0.000 2.483 330 V HA 0.381 4.501 4.120 0.000 0.000 0.297 330 V C -0.211 175.221 176.094 -1.104 0.000 1.027 330 V CA -0.805 61.077 62.300 -0.696 0.000 0.855 330 V CB 1.648 33.255 31.823 -0.361 0.000 0.995 330 V HN 0.811 nan 8.190 nan 0.000 0.424 331 S N 3.870 119.038 115.700 -0.887 0.000 2.531 331 S HA 0.225 4.695 4.470 0.000 0.000 0.279 331 S C 0.857 175.228 174.600 -0.381 0.000 1.305 331 S CA -0.251 57.552 58.200 -0.662 0.000 1.058 331 S CB 0.164 62.905 63.200 -0.765 0.000 0.899 331 S HN 0.770 nan 8.310 nan 0.000 0.493 332 N N 2.633 121.187 118.700 -0.242 0.000 2.177 332 N HA 0.066 4.806 4.740 0.000 0.000 0.218 332 N C -0.124 175.312 175.510 -0.123 0.000 1.182 332 N CA -0.141 52.798 53.050 -0.186 0.000 0.882 332 N CB 0.438 38.837 38.487 -0.147 0.000 1.052 332 N HN 0.753 nan 8.380 nan 0.000 0.519 333 E N 1.559 121.720 120.200 -0.064 0.000 2.452 333 E HA -0.013 4.337 4.350 0.000 0.000 0.261 333 E C -0.031 176.540 176.600 -0.049 0.000 0.987 333 E CA 0.090 56.480 56.400 -0.016 0.000 0.926 333 E CB 0.691 30.424 29.700 0.055 0.000 0.934 333 E HN -0.020 nan 8.360 nan 0.000 0.452 334 S N 3.358 119.031 115.700 -0.045 0.000 2.558 334 S HA -0.048 4.422 4.470 0.000 0.000 0.291 334 S C 0.636 175.218 174.600 -0.030 0.000 1.306 334 S CA -0.293 57.873 58.200 -0.057 0.000 1.056 334 S CB 0.298 63.477 63.200 -0.035 0.000 0.836 334 S HN 0.553 nan 8.310 nan 0.000 0.504 335 N N 2.988 121.666 118.700 -0.037 0.000 2.370 335 N HA 0.106 4.846 4.740 0.000 0.000 0.198 335 N C -0.513 175.007 175.510 0.017 0.000 1.156 335 N CA 0.324 53.378 53.050 0.007 0.000 0.839 335 N CB 0.204 38.711 38.487 0.033 0.000 0.989 335 N HN 0.638 nan 8.380 nan 0.000 0.468 336 Q N -0.175 119.628 119.800 0.006 0.000 2.341 336 Q HA 0.631 4.971 4.340 0.000 0.000 0.268 336 Q C 0.132 176.137 176.000 0.008 0.000 1.013 336 Q CA -0.689 55.120 55.803 0.009 0.000 0.798 336 Q CB 2.014 30.756 28.738 0.005 0.000 1.253 336 Q HN 0.206 nan 8.270 nan 0.000 0.457 337 G N 0.000 108.806 108.800 0.010 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 45.106 45.100 0.009 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925