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 1xes_1_D DATA FIRST_RESID 6 DATA SEQUENCE FEGFRKLQRA DGFASILAIG TANPPNAVDQ STYPDFYFRI TGNEXXXXLK DATA SEQUENCE DKFKRICXXS AIKQRYMYLT EEILKKNPDV CAFVEVPSLD ARQAMLAMEV DATA SEQUENCE PRLAKEAAEK AIQEWGQSKS GITHLIFCST TTPDLPGADF EVAKLLGLHP DATA SEQUENCE SVKRVGVFQH GCFAGGTVLR MAKDLAENNR GARVLVICSE TTAVTFRGPS DATA SEQUENCE ETHLDSLVGQ ALFGDGASAL IVGADPIPQV EKACFEIVWT AQTVVPNSEG DATA SEQUENCE AIGGKVREVG LTFQLKGAVP DLISANIENC MVEAFSQFKI SDWNKLFWVV DATA SEQUENCE HPGGRAILDR VEAKLNLDPT KLIPTRHVMS EYGNMSSACV HFILDQTRKA DATA SEQUENCE SLQNGCSTTG EGLEMGVLFG FGPGLTIETV VLKSVPIQ 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.874 175.800 0.123 0.000 0.967 6 F CA 0.000 58.034 58.000 0.057 0.000 1.383 6 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 7 E N 1.040 121.391 120.200 0.251 0.000 2.058 7 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 7 E C 2.324 179.012 176.600 0.146 0.000 0.997 7 E CA 1.832 58.332 56.400 0.167 0.000 0.801 7 E CB -1.534 28.231 29.700 0.108 0.000 0.746 7 E HN 0.418 nan 8.360 nan 0.000 0.450 8 G N -0.976 107.897 108.800 0.123 0.000 2.422 8 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.218 8 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.218 8 G C 1.546 176.510 174.900 0.108 0.000 1.140 8 G CA 0.890 46.042 45.100 0.086 0.000 0.775 8 G HN 0.464 nan 8.290 nan 0.000 0.545 9 F N 1.438 121.402 119.950 0.023 0.000 2.134 9 F HA 0.005 4.531 4.527 -0.002 0.000 0.299 9 F C 2.692 178.525 175.800 0.055 0.000 1.097 9 F CA 1.639 59.657 58.000 0.031 0.000 1.264 9 F CB 0.016 39.043 39.000 0.045 0.000 1.001 9 F HN 0.110 nan 8.300 nan 0.000 0.479 10 R N 1.236 121.906 120.500 0.282 0.000 2.081 10 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 10 R C 2.440 178.754 176.300 0.023 0.000 1.131 10 R CA 2.348 58.544 56.100 0.160 0.000 0.960 10 R CB -0.882 29.522 30.300 0.173 0.000 0.856 10 R HN 0.255 nan 8.270 nan 0.000 0.436 11 K N 0.394 120.807 120.400 0.021 0.000 2.097 11 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 11 K C 1.953 178.519 176.600 -0.058 0.000 1.049 11 K CA 1.596 57.875 56.287 -0.012 0.000 0.933 11 K CB -0.994 31.508 32.500 0.003 0.000 0.717 11 K HN 0.277 nan 8.250 nan 0.000 0.442 12 L N 0.568 121.730 121.223 -0.103 0.000 2.270 12 L HA 0.103 4.442 4.340 -0.001 0.000 0.210 12 L C 2.551 179.298 176.870 -0.204 0.000 1.104 12 L CA 1.879 56.630 54.840 -0.148 0.000 0.804 12 L CB -0.094 41.860 42.059 -0.175 0.000 0.937 12 L HN 0.588 nan 8.230 nan 0.000 0.450 13 Q N 0.339 119.976 119.800 -0.272 0.000 2.167 13 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 13 Q C 0.768 176.699 176.000 -0.114 0.000 0.970 13 Q CA 0.650 56.298 55.803 -0.258 0.000 0.855 13 Q CB 0.105 28.682 28.738 -0.268 0.000 0.911 13 Q HN 0.598 nan 8.270 nan 0.000 0.438 14 R N -0.524 119.928 120.500 -0.080 0.000 2.549 14 R HA 0.648 4.987 4.340 -0.001 0.000 0.267 14 R C -0.700 175.567 176.300 -0.055 0.000 1.045 14 R CA -0.161 55.907 56.100 -0.054 0.000 1.115 14 R CB 0.883 31.158 30.300 -0.042 0.000 1.121 14 R HN 0.002 nan 8.270 nan 0.000 0.543 15 A N 0.794 123.584 122.820 -0.051 0.000 2.257 15 A HA 0.200 4.519 4.320 -0.001 0.000 0.289 15 A C -0.045 177.503 177.584 -0.060 0.000 1.095 15 A CA -0.661 51.348 52.037 -0.047 0.000 0.836 15 A CB 0.513 19.489 19.000 -0.041 0.000 1.111 15 A HN 0.927 nan 8.150 nan 0.000 0.497 16 D N 0.249 120.617 120.400 -0.054 0.000 2.269 16 D HA 0.114 4.753 4.640 -0.001 0.000 0.220 16 D C 1.271 177.509 176.300 -0.103 0.000 0.962 16 D CA 1.526 55.486 54.000 -0.067 0.000 0.884 16 D CB -0.252 40.523 40.800 -0.043 0.000 1.023 16 D HN 0.611 nan 8.370 nan 0.000 0.484 17 G N -0.369 108.384 108.800 -0.078 0.000 2.606 17 G HA2 0.404 4.363 3.960 -0.001 0.000 0.262 17 G HA3 0.404 4.363 3.960 -0.001 0.000 0.262 17 G C -0.676 174.143 174.900 -0.134 0.000 1.394 17 G CA -0.569 44.471 45.100 -0.099 0.000 1.044 17 G HN -0.094 nan 8.290 nan 0.000 0.553 18 F N 0.769 120.727 119.950 0.013 0.000 2.429 18 F HA 0.480 5.006 4.527 -0.001 0.000 0.348 18 F C 1.217 177.018 175.800 0.002 0.000 1.109 18 F CA -0.121 57.888 58.000 0.014 0.000 1.232 18 F CB 1.096 40.112 39.000 0.027 0.000 1.157 18 F HN 0.454 nan 8.300 nan 0.000 0.564 19 A N 2.649 125.597 122.820 0.214 0.000 2.520 19 A HA 0.445 4.764 4.320 -0.001 0.000 0.245 19 A C -0.158 177.487 177.584 0.100 0.000 1.072 19 A CA -0.043 52.052 52.037 0.095 0.000 0.761 19 A CB -0.252 18.777 19.000 0.048 0.000 1.004 19 A HN 0.663 nan 8.150 nan 0.000 0.499 20 S N 1.532 117.266 115.700 0.056 0.000 2.542 20 S HA 0.549 5.018 4.470 -0.001 0.000 0.293 20 S C -0.305 174.302 174.600 0.013 0.000 1.089 20 S CA -0.452 57.779 58.200 0.052 0.000 0.961 20 S CB 1.327 64.560 63.200 0.054 0.000 1.062 20 S HN 0.574 nan 8.310 nan 0.000 0.483 21 I N 2.971 123.563 120.570 0.037 0.000 2.379 21 I HA 0.145 4.314 4.170 -0.001 0.000 0.290 21 I C 0.499 176.608 176.117 -0.013 0.000 1.063 21 I CA -0.042 61.261 61.300 0.006 0.000 1.351 21 I CB 0.450 38.506 38.000 0.093 0.000 1.410 21 I HN 0.591 nan 8.210 nan 0.000 0.505 22 L N 6.504 127.690 121.223 -0.062 0.000 2.590 22 L HA 0.464 4.803 4.340 -0.001 0.000 0.227 22 L C 0.660 177.527 176.870 -0.006 0.000 1.099 22 L CA 0.054 54.881 54.840 -0.022 0.000 0.872 22 L CB -0.033 42.019 42.059 -0.011 0.000 1.088 22 L HN 0.724 nan 8.230 nan 0.000 0.479 23 A N 0.499 123.281 122.820 -0.063 0.000 2.599 23 A HA 0.738 5.057 4.320 -0.001 0.000 0.294 23 A C -1.483 176.056 177.584 -0.075 0.000 1.055 23 A CA -0.374 51.641 52.037 -0.037 0.000 0.683 23 A CB 1.264 20.265 19.000 0.001 0.000 1.278 23 A HN 0.024 nan 8.150 nan 0.000 0.412 24 I N 0.972 121.506 120.570 -0.060 0.000 2.571 24 I HA 0.625 4.794 4.170 -0.001 0.000 0.289 24 I C 0.329 176.377 176.117 -0.113 0.000 1.115 24 I CA -0.512 60.731 61.300 -0.095 0.000 1.045 24 I CB 2.514 40.476 38.000 -0.065 0.000 1.238 24 I HN 0.895 nan 8.210 nan 0.000 0.424 25 G N 2.864 111.574 108.800 -0.150 0.000 2.571 25 G HA2 0.803 4.762 3.960 -0.001 0.000 0.304 25 G HA3 0.803 4.762 3.960 -0.001 0.000 0.304 25 G C -0.907 173.838 174.900 -0.258 0.000 1.314 25 G CA -0.514 44.489 45.100 -0.161 0.000 0.975 25 G HN 0.573 nan 8.290 nan 0.000 0.485 26 T N -2.218 112.149 114.554 -0.311 0.000 2.883 26 T HA 0.891 5.240 4.350 -0.001 0.000 0.296 26 T C -0.453 174.120 174.700 -0.212 0.000 1.117 26 T CA -0.342 61.486 62.100 -0.454 0.000 1.006 26 T CB 2.063 70.246 68.868 -1.142 0.000 1.191 26 T HN 1.960 nan 8.240 nan 0.000 0.508 27 A N 1.370 124.140 122.820 -0.083 0.000 2.606 27 A HA 0.876 5.195 4.320 -0.001 0.000 0.293 27 A C -1.505 176.106 177.584 0.044 0.000 1.082 27 A CA -1.096 50.932 52.037 -0.015 0.000 0.685 27 A CB 1.394 20.391 19.000 -0.005 0.000 1.284 27 A HN 0.955 nan 8.150 nan 0.000 0.408 28 N N 0.015 118.694 118.700 -0.036 0.000 2.494 28 N HA 0.661 5.401 4.740 -0.001 0.000 0.270 28 N C -3.195 172.307 175.510 -0.013 0.000 1.285 28 N CA -1.137 51.878 53.050 -0.058 0.000 0.812 28 N CB 1.891 40.162 38.487 -0.360 0.000 1.557 28 N HN 0.382 nan 8.380 nan 0.000 0.487 29 P HA 0.137 nan 4.420 nan 0.000 0.267 29 P C -1.857 175.553 177.300 0.184 0.000 1.200 29 P CA -0.797 62.401 63.100 0.165 0.000 0.772 29 P CB 0.365 32.200 31.700 0.225 0.000 0.855 30 P HA -0.141 nan 4.420 nan 0.000 0.221 30 P C 0.188 177.601 177.300 0.189 0.000 1.145 30 P CA 1.172 64.361 63.100 0.147 0.000 0.795 30 P CB -0.129 31.630 31.700 0.098 0.000 0.775 31 N N 0.416 119.214 118.700 0.164 0.000 2.399 31 N HA 0.241 4.980 4.740 -0.001 0.000 0.259 31 N C -0.668 174.877 175.510 0.057 0.000 1.160 31 N CA -0.425 52.675 53.050 0.085 0.000 0.946 31 N CB 0.070 38.567 38.487 0.016 0.000 1.156 31 N HN -0.090 nan 8.380 nan 0.000 0.489 32 A N 4.056 126.851 122.820 -0.041 0.000 2.269 32 A HA 0.350 4.669 4.320 -0.001 0.000 0.302 32 A C -0.215 177.193 177.584 -0.292 0.000 1.266 32 A CA -0.549 51.286 52.037 -0.336 0.000 0.894 32 A CB 0.715 19.550 19.000 -0.275 0.000 1.147 32 A HN 0.483 nan 8.150 nan 0.000 0.537 33 V N 4.243 123.941 119.914 -0.359 0.000 2.333 33 V HA 0.154 4.273 4.120 -0.001 0.000 0.274 33 V C 0.119 176.052 176.094 -0.269 0.000 1.028 33 V CA -0.742 61.383 62.300 -0.291 0.000 0.851 33 V CB 1.252 32.883 31.823 -0.320 0.000 1.000 33 V HN 0.932 nan 8.190 nan 0.000 0.456 34 D N 3.541 123.835 120.400 -0.177 0.000 2.390 34 D HA 0.033 4.672 4.640 -0.001 0.000 0.249 34 D C 0.876 177.135 176.300 -0.069 0.000 1.144 34 D CA 0.045 53.968 54.000 -0.127 0.000 0.880 34 D CB 1.787 42.542 40.800 -0.075 0.000 1.182 34 D HN 0.605 nan 8.370 nan 0.000 0.451 35 Q N 2.288 122.033 119.800 -0.092 0.000 2.119 35 Q HA -0.159 4.180 4.340 -0.001 0.000 0.201 35 Q C 1.993 178.009 176.000 0.026 0.000 0.972 35 Q CA 1.943 57.717 55.803 -0.049 0.000 0.847 35 Q CB -0.198 28.477 28.738 -0.106 0.000 0.903 35 Q HN 0.568 nan 8.270 nan 0.000 0.433 36 S N -1.323 114.378 115.700 0.001 0.000 2.419 36 S HA -0.148 4.321 4.470 -0.001 0.000 0.235 36 S C 1.710 176.346 174.600 0.061 0.000 1.019 36 S CA 1.488 59.697 58.200 0.016 0.000 0.982 36 S CB -0.739 62.460 63.200 -0.002 0.000 0.789 36 S HN 0.536 nan 8.310 nan 0.000 0.490 37 T N -3.423 111.186 114.554 0.091 0.000 3.085 37 T HA 0.290 4.639 4.350 -0.001 0.000 0.264 37 T C 1.052 175.892 174.700 0.234 0.000 1.019 37 T CA -0.384 61.794 62.100 0.131 0.000 0.910 37 T CB -0.419 68.507 68.868 0.097 0.000 1.059 37 T HN 0.318 nan 8.240 nan 0.000 0.542 38 Y N 3.266 123.638 120.300 0.121 0.000 2.163 38 Y HA 0.164 4.713 4.550 -0.001 0.000 0.288 38 Y C -1.075 175.116 175.900 0.485 0.000 1.136 38 Y CA 0.666 58.908 58.100 0.237 0.000 1.147 38 Y CB -1.093 37.460 38.460 0.156 0.000 0.987 38 Y HN 0.184 nan 8.280 nan 0.000 0.509 39 P HA -0.175 nan 4.420 nan 0.000 0.216 39 P C 1.175 178.736 177.300 0.435 0.000 1.157 39 P CA 2.428 65.874 63.100 0.577 0.000 0.880 39 P CB 0.022 31.939 31.700 0.362 0.000 0.791 40 D N -1.849 118.712 120.400 0.268 0.000 2.117 40 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 40 D C 1.713 178.135 176.300 0.204 0.000 0.987 40 D CA 0.936 55.053 54.000 0.194 0.000 0.829 40 D CB -0.970 39.914 40.800 0.141 0.000 0.961 40 D HN 0.148 nan 8.370 nan 0.000 0.460 41 F N 0.436 120.434 119.950 0.079 0.000 2.113 41 F HA -0.223 4.303 4.527 -0.001 0.000 0.297 41 F C 2.276 178.079 175.800 0.005 0.000 1.103 41 F CA 1.006 59.031 58.000 0.041 0.000 1.248 41 F CB -0.515 38.522 39.000 0.062 0.000 0.999 41 F HN -0.083 nan 8.300 nan 0.000 0.475 42 Y N 0.170 120.476 120.300 0.011 0.000 2.070 42 Y HA -0.274 4.275 4.550 -0.001 0.000 0.280 42 Y C 2.123 177.905 175.900 -0.197 0.000 1.148 42 Y CA 2.021 60.013 58.100 -0.181 0.000 1.125 42 Y CB -1.281 36.897 38.460 -0.470 0.000 0.975 42 Y HN 0.114 nan 8.280 nan 0.000 0.492 43 F N 0.073 119.840 119.950 -0.306 0.000 2.269 43 F HA -0.124 4.402 4.527 -0.001 0.000 0.301 43 F C 2.753 178.382 175.800 -0.285 0.000 1.082 43 F CA 1.674 59.451 58.000 -0.372 0.000 1.360 43 F CB -0.326 38.571 39.000 -0.172 0.000 1.041 43 F HN -0.007 nan 8.300 nan 0.000 0.512 44 R N 0.201 120.656 120.500 -0.074 0.000 2.073 44 R HA -0.115 4.225 4.340 -0.001 0.000 0.229 44 R C 2.131 178.300 176.300 -0.218 0.000 1.120 44 R CA 1.257 57.283 56.100 -0.123 0.000 0.967 44 R CB -0.447 29.783 30.300 -0.115 0.000 0.862 44 R HN 0.262 nan 8.270 nan 0.000 0.436 45 I N 1.209 121.575 120.570 -0.339 0.000 2.676 45 I HA -0.155 4.014 4.170 -0.001 0.000 0.259 45 I C 1.571 177.555 176.117 -0.221 0.000 1.194 45 I CA 1.256 62.362 61.300 -0.324 0.000 1.473 45 I CB 0.020 37.723 38.000 -0.496 0.000 1.096 45 I HN 0.355 nan 8.210 nan 0.000 0.443 46 T N -2.460 111.903 114.554 -0.319 0.000 2.925 46 T HA 0.455 4.804 4.350 -0.001 0.000 0.232 46 T C 1.599 176.153 174.700 -0.244 0.000 1.055 46 T CA 0.630 62.530 62.100 -0.333 0.000 1.419 46 T CB -0.638 67.834 68.868 -0.661 0.000 1.094 46 T HN 0.290 nan 8.240 nan 0.000 0.423 47 G N 0.531 109.174 108.800 -0.262 0.000 3.505 47 G HA2 0.271 4.231 3.960 -0.001 0.000 0.210 47 G HA3 0.271 4.231 3.960 -0.001 0.000 0.210 47 G C 0.454 175.232 174.900 -0.203 0.000 1.047 47 G CA 0.473 45.334 45.100 -0.398 0.000 0.884 47 G HN 1.681 nan 8.290 nan 0.000 0.434 48 N N -0.376 118.256 118.700 -0.114 0.000 2.407 48 N HA 0.455 5.195 4.740 -0.001 0.000 0.284 48 N C 0.398 175.936 175.510 0.046 0.000 1.508 48 N CA 1.754 54.784 53.050 -0.032 0.000 0.779 48 N CB -1.992 36.479 38.487 -0.026 0.000 0.916 48 N HN 2.367 nan 8.380 nan 0.000 0.474 55 K N 0.778 120.886 120.400 -0.487 0.000 2.097 55 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 55 K C 1.784 178.159 176.600 -0.375 0.000 1.049 55 K CA 2.782 58.397 56.287 -1.119 0.000 0.933 55 K CB 0.072 31.953 32.500 -1.032 0.000 0.717 55 K HN 1.154 nan 8.250 nan 0.000 0.442 56 D N 0.065 120.352 120.400 -0.188 0.000 2.117 56 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 56 D C 2.086 178.380 176.300 -0.010 0.000 0.982 56 D CA 2.051 56.003 54.000 -0.080 0.000 0.828 56 D CB -0.649 40.115 40.800 -0.060 0.000 0.967 56 D HN 0.431 nan 8.370 nan 0.000 0.464 57 K N -0.118 120.302 120.400 0.032 0.000 1.991 57 K HA 0.024 4.343 4.320 -0.001 0.000 0.212 57 K C 2.051 178.745 176.600 0.157 0.000 1.049 57 K CA 1.558 57.898 56.287 0.088 0.000 0.932 57 K CB -1.370 31.198 32.500 0.114 0.000 0.717 57 K HN 0.466 nan 8.250 nan 0.000 0.441 58 F N 2.365 122.373 119.950 0.097 0.000 2.091 58 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 58 F C 2.894 178.761 175.800 0.113 0.000 1.103 58 F CA 3.181 61.291 58.000 0.184 0.000 1.228 58 F CB -0.731 38.556 39.000 0.477 0.000 0.984 58 F HN 0.358 nan 8.300 nan 0.000 0.477 59 K N 0.413 120.843 120.400 0.049 0.000 2.113 59 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 59 K C 2.245 178.784 176.600 -0.101 0.000 1.047 59 K CA 2.384 58.633 56.287 -0.065 0.000 0.928 59 K CB -1.911 30.576 32.500 -0.022 0.000 0.716 59 K HN 0.532 nan 8.250 nan 0.000 0.446 60 R N 0.003 120.468 120.500 -0.057 0.000 2.075 60 R HA 0.211 4.551 4.340 -0.001 0.000 0.232 60 R C 2.934 179.186 176.300 -0.081 0.000 1.126 60 R CA 2.312 58.381 56.100 -0.051 0.000 0.963 60 R CB -1.844 28.445 30.300 -0.018 0.000 0.858 60 R HN 0.990 nan 8.270 nan 0.000 0.435 61 I N 0.451 120.962 120.570 -0.100 0.000 2.127 61 I HA -0.079 4.090 4.170 -0.001 0.000 0.241 61 I C 2.217 178.218 176.117 -0.193 0.000 1.075 61 I CA 1.437 62.664 61.300 -0.121 0.000 1.334 61 I CB -1.668 36.274 38.000 -0.096 0.000 1.040 61 I HN 0.625 nan 8.210 nan 0.000 0.405 66 A N 0.870 123.655 122.820 -0.057 0.000 2.925 66 A HA -0.117 4.202 4.320 -0.001 0.000 0.265 66 A C 0.067 177.615 177.584 -0.059 0.000 1.419 66 A CA 1.225 53.234 52.037 -0.047 0.000 0.807 66 A CB -2.572 16.410 19.000 -0.030 0.000 1.043 66 A HN 0.966 nan 8.150 nan 0.000 0.600 67 I N -1.356 119.166 120.570 -0.080 0.000 2.411 67 I HA 0.461 4.631 4.170 -0.001 0.000 0.284 67 I C 1.255 177.303 176.117 -0.115 0.000 1.012 67 I CA -0.040 61.200 61.300 -0.101 0.000 1.119 67 I CB 1.443 39.376 38.000 -0.112 0.000 1.261 67 I HN 0.315 nan 8.210 nan 0.000 0.448 68 K N 5.371 125.697 120.400 -0.123 0.000 2.167 68 K HA 0.043 4.362 4.320 -0.001 0.000 0.203 68 K C 0.679 177.182 176.600 -0.162 0.000 1.052 68 K CA 1.248 57.461 56.287 -0.124 0.000 0.956 68 K CB -0.054 32.377 32.500 -0.115 0.000 0.735 68 K HN 0.816 nan 8.250 nan 0.000 0.451 69 Q N -2.821 116.852 119.800 -0.211 0.000 2.687 69 Q HA 0.659 4.998 4.340 -0.001 0.000 0.295 69 Q C -1.429 174.387 176.000 -0.307 0.000 0.920 69 Q CA -1.188 54.446 55.803 -0.282 0.000 0.766 69 Q CB 1.575 30.105 28.738 -0.345 0.000 1.467 69 Q HN 0.188 nan 8.270 nan 0.000 0.415 70 R N 0.018 120.291 120.500 -0.379 0.000 2.643 70 R HA 0.455 4.795 4.340 -0.001 0.000 0.269 70 R C -1.706 174.362 176.300 -0.386 0.000 1.037 70 R CA -0.744 55.190 56.100 -0.276 0.000 0.894 70 R CB 1.885 32.063 30.300 -0.204 0.000 1.238 70 R HN 0.562 nan 8.270 nan 0.000 0.459 71 Y N 1.806 122.093 120.300 -0.022 0.000 2.323 71 Y HA 0.510 5.060 4.550 -0.001 0.000 0.331 71 Y C 0.335 176.238 175.900 0.006 0.000 1.092 71 Y CA -0.364 57.740 58.100 0.006 0.000 1.150 71 Y CB 1.541 40.047 38.460 0.077 0.000 1.200 71 Y HN 0.208 nan 8.280 nan 0.000 0.472 72 M N 2.805 122.469 119.600 0.107 0.000 2.326 72 M HA 0.169 4.648 4.480 -0.001 0.000 0.292 72 M C -0.201 176.163 176.300 0.106 0.000 1.081 72 M CA -0.841 54.508 55.300 0.082 0.000 0.919 72 M CB 1.881 34.465 32.600 -0.027 0.000 1.634 72 M HN 0.812 nan 8.290 nan 0.000 0.451 73 Y N 3.345 123.672 120.300 0.046 0.000 2.242 73 Y HA 0.142 4.691 4.550 -0.001 0.000 0.291 73 Y C 0.275 176.190 175.900 0.025 0.000 1.137 73 Y CA 1.268 59.396 58.100 0.046 0.000 1.181 73 Y CB 0.280 38.772 38.460 0.054 0.000 0.989 73 Y HN 0.542 nan 8.280 nan 0.000 0.527 74 L N 3.465 124.595 121.223 -0.155 0.000 2.515 74 L HA 0.121 4.460 4.340 -0.001 0.000 0.281 74 L C 0.574 177.329 176.870 -0.193 0.000 1.131 74 L CA 0.056 54.742 54.840 -0.257 0.000 0.905 74 L CB -0.372 41.567 42.059 -0.200 0.000 1.246 74 L HN 0.269 nan 8.230 nan 0.000 0.463 75 T N -1.558 112.875 114.554 -0.202 0.000 2.912 75 T HA 0.379 4.728 4.350 -0.001 0.000 0.280 75 T C 1.296 176.026 174.700 0.051 0.000 0.989 75 T CA -0.088 61.972 62.100 -0.067 0.000 0.995 75 T CB 1.663 70.481 68.868 -0.084 0.000 1.077 75 T HN 0.557 nan 8.240 nan 0.000 0.531 76 E N 0.222 120.533 120.200 0.184 0.000 2.097 76 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 76 E C 2.351 178.998 176.600 0.078 0.000 1.000 76 E CA 2.464 59.001 56.400 0.228 0.000 0.804 76 E CB -1.857 28.013 29.700 0.283 0.000 0.740 76 E HN 1.000 nan 8.360 nan 0.000 0.454 77 E N 0.351 120.577 120.200 0.043 0.000 2.077 77 E HA -0.034 4.315 4.350 -0.001 0.000 0.193 77 E C 2.150 178.748 176.600 -0.003 0.000 0.989 77 E CA 1.276 57.684 56.400 0.014 0.000 0.800 77 E CB -0.580 29.123 29.700 0.005 0.000 0.746 77 E HN 0.716 nan 8.360 nan 0.000 0.452 78 I N 0.023 120.572 120.570 -0.034 0.000 2.202 78 I HA -0.165 4.004 4.170 -0.001 0.000 0.242 78 I C 2.773 178.892 176.117 0.003 0.000 1.091 78 I CA 1.021 62.294 61.300 -0.045 0.000 1.368 78 I CB -0.204 37.700 38.000 -0.160 0.000 1.058 78 I HN 0.220 nan 8.210 nan 0.000 0.410 79 L N 1.158 122.388 121.223 0.012 0.000 2.083 79 L HA -0.249 4.091 4.340 -0.001 0.000 0.209 79 L C 3.110 180.006 176.870 0.044 0.000 1.083 79 L CA 1.840 56.712 54.840 0.054 0.000 0.752 79 L CB -0.995 41.103 42.059 0.066 0.000 0.899 79 L HN 0.257 nan 8.230 nan 0.000 0.433 80 K N 0.744 121.156 120.400 0.020 0.000 2.211 80 K HA -0.105 4.215 4.320 -0.001 0.000 0.203 80 K C 2.295 178.905 176.600 0.016 0.000 1.050 80 K CA 1.679 57.970 56.287 0.008 0.000 0.945 80 K CB -1.053 31.447 32.500 -0.000 0.000 0.732 80 K HN 0.451 nan 8.250 nan 0.000 0.451 81 K N 0.724 121.137 120.400 0.022 0.000 2.365 81 K HA 0.081 4.400 4.320 -0.001 0.000 0.197 81 K C 0.529 177.152 176.600 0.037 0.000 1.042 81 K CA 0.965 57.267 56.287 0.026 0.000 0.987 81 K CB -0.199 32.316 32.500 0.026 0.000 0.779 81 K HN 0.638 nan 8.250 nan 0.000 0.484 82 N N 0.138 118.867 118.700 0.049 0.000 2.790 82 N HA 0.167 4.906 4.740 -0.001 0.000 0.256 82 N C -2.391 173.161 175.510 0.071 0.000 1.409 82 N CA -1.449 51.639 53.050 0.064 0.000 0.799 82 N CB 2.100 40.640 38.487 0.088 0.000 1.170 82 N HN 0.052 nan 8.380 nan 0.000 0.507 83 P HA -0.123 nan 4.420 nan 0.000 0.222 83 P C 0.840 178.164 177.300 0.041 0.000 1.147 83 P CA 1.269 64.392 63.100 0.038 0.000 0.790 83 P CB 0.183 31.892 31.700 0.015 0.000 0.780 84 D N 0.422 120.847 120.400 0.043 0.000 2.182 84 D HA -0.114 4.525 4.640 -0.001 0.000 0.201 84 D C 2.124 178.454 176.300 0.050 0.000 0.986 84 D CA 1.570 55.591 54.000 0.035 0.000 0.847 84 D CB -1.073 39.747 40.800 0.033 0.000 0.942 84 D HN 0.052 nan 8.370 nan 0.000 0.467 85 V N -0.082 119.892 119.914 0.099 0.000 2.719 85 V HA -0.125 3.994 4.120 -0.001 0.000 0.252 85 V C 2.667 178.851 176.094 0.149 0.000 1.065 85 V CA 1.286 63.681 62.300 0.158 0.000 1.086 85 V CB -0.164 31.819 31.823 0.267 0.000 0.700 85 V HN 0.744 nan 8.190 nan 0.000 0.467 86 C N 0.342 119.724 119.300 0.136 0.000 2.456 86 C HA 0.361 4.820 4.460 -0.001 0.000 0.279 86 C C 1.730 176.675 174.990 -0.074 0.000 1.427 86 C CA -0.360 58.697 59.018 0.065 0.000 1.778 86 C CB -1.446 26.333 27.740 0.064 0.000 1.842 86 C HN 0.533 nan 8.230 nan 0.000 0.531 87 A N -0.133 122.666 122.820 -0.035 0.000 2.296 87 A HA 0.505 4.824 4.320 -0.001 0.000 0.264 87 A C 0.525 178.108 177.584 -0.001 0.000 1.097 87 A CA -0.224 51.795 52.037 -0.030 0.000 0.811 87 A CB 0.066 19.058 19.000 -0.012 0.000 1.072 87 A HN 0.297 nan 8.150 nan 0.000 0.495 88 F N 0.617 120.483 119.950 -0.140 0.000 2.090 88 F HA 0.188 4.714 4.527 -0.001 0.000 0.281 88 F C 1.489 177.232 175.800 -0.095 0.000 1.157 88 F CA 2.269 60.185 58.000 -0.140 0.000 1.130 88 F CB -0.143 38.775 39.000 -0.137 0.000 1.034 88 F HN 0.483 nan 8.300 nan 0.000 0.491 89 V N -2.377 117.368 119.914 -0.281 0.000 3.355 89 V HA 0.388 4.507 4.120 -0.001 0.000 0.330 89 V C 0.475 176.501 176.094 -0.114 0.000 1.479 89 V CA -0.053 62.045 62.300 -0.338 0.000 1.150 89 V CB 0.032 31.517 31.823 -0.564 0.000 1.044 89 V HN 0.233 nan 8.190 nan 0.000 0.501 90 E N 2.028 122.211 120.200 -0.028 0.000 2.274 90 E HA 0.152 4.501 4.350 -0.001 0.000 0.194 90 E C 0.820 177.407 176.600 -0.021 0.000 0.996 90 E CA 1.405 57.801 56.400 -0.006 0.000 0.840 90 E CB 0.461 30.170 29.700 0.015 0.000 0.772 90 E HN 0.916 nan 8.360 nan 0.000 0.491 91 V N -2.962 116.932 119.914 -0.032 0.000 3.114 91 V HA 0.591 4.710 4.120 -0.001 0.000 0.308 91 V C -2.748 173.325 176.094 -0.034 0.000 1.168 91 V CA -2.686 59.599 62.300 -0.026 0.000 1.015 91 V CB 2.189 34.004 31.823 -0.014 0.000 1.050 91 V HN -0.210 nan 8.190 nan 0.000 0.433 92 P HA 0.385 nan 4.420 nan 0.000 0.274 92 P C 0.048 177.342 177.300 -0.010 0.000 1.231 92 P CA 0.175 63.261 63.100 -0.024 0.000 0.790 92 P CB 1.703 33.394 31.700 -0.016 0.000 0.951 93 S N -0.578 115.119 115.700 -0.004 0.000 2.874 93 S HA 0.001 4.471 4.470 -0.001 0.000 0.257 93 S C 1.170 175.786 174.600 0.028 0.000 0.975 93 S CA -0.327 57.884 58.200 0.018 0.000 1.326 93 S CB -0.788 62.429 63.200 0.028 0.000 1.215 93 S HN 0.241 nan 8.310 nan 0.000 0.679 94 L N 3.155 124.386 121.223 0.014 0.000 1.970 94 L HA 0.006 4.345 4.340 -0.001 0.000 0.212 94 L C 1.699 178.582 176.870 0.021 0.000 1.071 94 L CA 2.472 57.322 54.840 0.017 0.000 0.751 94 L CB -0.958 41.104 42.059 0.005 0.000 0.889 94 L HN 0.168 nan 8.230 nan 0.000 0.432 95 D N -0.010 120.400 120.400 0.015 0.000 2.133 95 D HA -0.236 4.403 4.640 -0.001 0.000 0.192 95 D C 2.199 178.516 176.300 0.027 0.000 1.001 95 D CA 1.822 55.831 54.000 0.015 0.000 0.844 95 D CB -0.424 40.383 40.800 0.011 0.000 0.944 95 D HN 0.547 nan 8.370 nan 0.000 0.447 96 A N 0.568 123.411 122.820 0.038 0.000 1.902 96 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 96 A C 2.154 179.781 177.584 0.071 0.000 1.181 96 A CA 1.568 53.638 52.037 0.056 0.000 0.623 96 A CB -0.443 18.595 19.000 0.065 0.000 0.818 96 A HN 0.150 nan 8.150 nan 0.000 0.443 97 R N -0.758 119.785 120.500 0.073 0.000 2.092 97 R HA -0.107 4.232 4.340 -0.001 0.000 0.231 97 R C 2.373 178.703 176.300 0.051 0.000 1.119 97 R CA 1.315 57.465 56.100 0.084 0.000 0.970 97 R CB -0.285 30.068 30.300 0.089 0.000 0.864 97 R HN 0.534 nan 8.270 nan 0.000 0.440 98 Q N 0.387 120.204 119.800 0.029 0.000 2.135 98 Q HA -0.110 4.229 4.340 -0.001 0.000 0.204 98 Q C 2.202 178.202 176.000 0.001 0.000 0.981 98 Q CA 1.748 57.554 55.803 0.005 0.000 0.856 98 Q CB -0.311 28.424 28.738 -0.005 0.000 0.902 98 Q HN 0.369 nan 8.270 nan 0.000 0.425 99 A N 0.823 123.653 122.820 0.017 0.000 1.933 99 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 99 A C 2.188 179.781 177.584 0.013 0.000 1.175 99 A CA 1.472 53.521 52.037 0.019 0.000 0.628 99 A CB -0.464 18.558 19.000 0.036 0.000 0.814 99 A HN 0.306 nan 8.150 nan 0.000 0.444 100 M N -0.647 118.970 119.600 0.029 0.000 2.099 100 M HA -0.065 4.414 4.480 -0.001 0.000 0.262 100 M C 2.139 178.351 176.300 -0.147 0.000 1.067 100 M CA 1.333 56.623 55.300 -0.016 0.000 1.124 100 M CB -0.606 32.055 32.600 0.101 0.000 1.353 100 M HN 0.335 nan 8.290 nan 0.000 0.410 101 L N 0.222 121.400 121.223 -0.076 0.000 2.046 101 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 101 L C 2.892 179.720 176.870 -0.071 0.000 1.077 101 L CA 1.139 55.934 54.840 -0.076 0.000 0.747 101 L CB -1.009 41.033 42.059 -0.028 0.000 0.896 101 L HN 0.318 nan 8.230 nan 0.000 0.432 102 A N -0.568 122.219 122.820 -0.055 0.000 2.024 102 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 102 A C 2.300 179.855 177.584 -0.048 0.000 1.164 102 A CA 2.055 54.065 52.037 -0.046 0.000 0.643 102 A CB -0.391 18.590 19.000 -0.032 0.000 0.806 102 A HN 0.424 nan 8.150 nan 0.000 0.451 103 M N -1.420 118.139 119.600 -0.070 0.000 2.557 103 M HA 0.061 4.541 4.480 -0.001 0.000 0.262 103 M C 1.875 178.113 176.300 -0.104 0.000 1.168 103 M CA 1.990 57.250 55.300 -0.067 0.000 1.194 103 M CB -0.286 32.288 32.600 -0.044 0.000 1.311 103 M HN 0.364 nan 8.290 nan 0.000 0.489 104 E N 0.340 120.403 120.200 -0.228 0.000 2.047 104 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 104 E C 1.886 178.429 176.600 -0.094 0.000 0.987 104 E CA 1.676 57.916 56.400 -0.267 0.000 0.799 104 E CB -0.558 28.750 29.700 -0.653 0.000 0.752 104 E HN 0.312 nan 8.360 nan 0.000 0.449 105 V N 1.306 121.192 119.914 -0.046 0.000 2.287 105 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 105 V C -0.760 175.414 176.094 0.134 0.000 1.053 105 V CA 2.401 64.750 62.300 0.081 0.000 1.027 105 V CB -1.408 30.503 31.823 0.147 0.000 0.646 105 V HN 0.295 nan 8.190 nan 0.000 0.447 106 P HA -0.112 nan 4.420 nan 0.000 0.219 106 P C 1.727 179.050 177.300 0.039 0.000 1.150 106 P CA 1.195 64.310 63.100 0.026 0.000 0.814 106 P CB -0.066 31.609 31.700 -0.043 0.000 0.787 107 R N 0.120 120.633 120.500 0.022 0.000 2.070 107 R HA -0.100 4.239 4.340 -0.001 0.000 0.233 107 R C 2.141 178.469 176.300 0.045 0.000 1.137 107 R CA 1.461 57.576 56.100 0.026 0.000 0.945 107 R CB -1.018 29.293 30.300 0.019 0.000 0.845 107 R HN 0.131 nan 8.270 nan 0.000 0.430 108 L N 0.353 121.609 121.223 0.055 0.000 2.046 108 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 108 L C 2.766 179.682 176.870 0.076 0.000 1.077 108 L CA 1.280 56.158 54.840 0.065 0.000 0.747 108 L CB -0.596 41.505 42.059 0.070 0.000 0.896 108 L HN 0.382 nan 8.230 nan 0.000 0.432 109 A N 0.147 123.041 122.820 0.122 0.000 1.908 109 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 109 A C 2.400 180.044 177.584 0.100 0.000 1.181 109 A CA 2.127 54.263 52.037 0.165 0.000 0.627 109 A CB -0.511 18.720 19.000 0.384 0.000 0.818 109 A HN 0.350 nan 8.150 nan 0.000 0.445 110 K N -0.547 119.896 120.400 0.071 0.000 2.032 110 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 110 K C 2.211 178.827 176.600 0.027 0.000 1.048 110 K CA 2.069 58.378 56.287 0.037 0.000 0.927 110 K CB -0.338 32.175 32.500 0.021 0.000 0.712 110 K HN 0.506 nan 8.250 nan 0.000 0.441 111 E N 0.554 120.770 120.200 0.027 0.000 2.058 111 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 111 E C 1.907 178.507 176.600 -0.001 0.000 0.997 111 E CA 1.624 58.033 56.400 0.014 0.000 0.801 111 E CB -0.964 28.746 29.700 0.017 0.000 0.746 111 E HN 0.604 nan 8.360 nan 0.000 0.450 112 A N 0.812 123.630 122.820 -0.003 0.000 1.902 112 A HA 0.269 4.588 4.320 -0.001 0.000 0.217 112 A C 2.841 180.405 177.584 -0.034 0.000 1.181 112 A CA 2.508 54.523 52.037 -0.037 0.000 0.623 112 A CB -0.743 18.233 19.000 -0.040 0.000 0.818 112 A HN 1.037 nan 8.150 nan 0.000 0.443 113 A N -0.347 122.469 122.820 -0.007 0.000 1.902 113 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 113 A C 1.936 179.523 177.584 0.005 0.000 1.181 113 A CA 1.702 53.735 52.037 -0.006 0.000 0.623 113 A CB -0.444 18.566 19.000 0.017 0.000 0.818 113 A HN 0.472 nan 8.150 nan 0.000 0.443 114 E N 0.329 120.535 120.200 0.011 0.000 2.085 114 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 114 E C 1.959 178.570 176.600 0.018 0.000 0.994 114 E CA 1.431 57.842 56.400 0.019 0.000 0.801 114 E CB -0.318 29.391 29.700 0.014 0.000 0.743 114 E HN 0.681 nan 8.360 nan 0.000 0.453 115 K N 0.517 120.916 120.400 -0.002 0.000 2.097 115 K HA -0.036 4.283 4.320 -0.001 0.000 0.205 115 K C 2.195 178.794 176.600 -0.001 0.000 1.050 115 K CA 1.043 57.325 56.287 -0.009 0.000 0.938 115 K CB -0.112 32.365 32.500 -0.038 0.000 0.718 115 K HN 0.033 nan 8.250 nan 0.000 0.442 116 A N 1.577 124.388 122.820 -0.014 0.000 1.902 116 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 116 A C 2.114 179.740 177.584 0.071 0.000 1.181 116 A CA 1.288 53.317 52.037 -0.013 0.000 0.623 116 A CB -0.573 18.386 19.000 -0.068 0.000 0.818 116 A HN 0.171 nan 8.150 nan 0.000 0.443 117 I N -0.594 120.038 120.570 0.103 0.000 2.394 117 I HA -0.284 3.885 4.170 -0.001 0.000 0.251 117 I C 2.728 178.966 176.117 0.202 0.000 1.136 117 I CA 1.227 62.673 61.300 0.244 0.000 1.425 117 I CB -0.394 37.727 38.000 0.201 0.000 1.079 117 I HN 0.446 nan 8.210 nan 0.000 0.425 118 Q N 0.424 120.286 119.800 0.104 0.000 2.050 118 Q HA -0.262 4.078 4.340 -0.001 0.000 0.202 118 Q C 2.186 178.226 176.000 0.066 0.000 0.980 118 Q CA 1.710 57.550 55.803 0.061 0.000 0.840 118 Q CB -0.168 28.589 28.738 0.031 0.000 0.898 118 Q HN 0.497 nan 8.270 nan 0.000 0.424 119 E N -0.015 120.234 120.200 0.081 0.000 2.051 119 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 119 E C 1.710 178.395 176.600 0.142 0.000 0.991 119 E CA 1.017 57.464 56.400 0.078 0.000 0.799 119 E CB -0.178 29.555 29.700 0.056 0.000 0.748 119 E HN 0.405 nan 8.360 nan 0.000 0.449 120 W N 0.847 122.127 121.300 -0.033 0.000 2.321 120 W HA -0.170 4.490 4.660 -0.001 0.000 0.306 120 W C 1.583 178.086 176.519 -0.026 0.000 1.217 120 W CA 2.908 60.235 57.345 -0.030 0.000 1.257 120 W CB -0.641 28.802 29.460 -0.028 0.000 1.145 120 W HN 0.381 nan 8.180 nan 0.000 0.509 121 G N -0.753 108.022 108.800 -0.041 0.000 2.179 121 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 121 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 121 G C 0.435 175.087 174.900 -0.413 0.000 0.977 121 G CA 0.559 45.540 45.100 -0.198 0.000 0.641 121 G HN 0.415 nan 8.290 nan 0.000 0.533 122 Q N 0.328 119.609 119.800 -0.865 0.000 2.180 122 Q HA 0.663 5.002 4.340 -0.001 0.000 0.241 122 Q C 0.421 176.045 176.000 -0.627 0.000 0.970 122 Q CA -0.187 55.011 55.803 -1.008 0.000 0.919 122 Q CB 1.100 28.696 28.738 -1.902 0.000 1.222 122 Q HN 0.301 nan 8.270 nan 0.000 0.482 123 S N 0.097 115.560 115.700 -0.395 0.000 2.576 123 S HA 0.038 4.507 4.470 -0.001 0.000 0.276 123 S C 0.991 175.606 174.600 0.025 0.000 1.339 123 S CA -0.346 57.770 58.200 -0.139 0.000 1.039 123 S CB 0.381 63.527 63.200 -0.090 0.000 0.902 123 S HN 0.586 nan 8.310 nan 0.000 0.516 124 K N 2.003 122.466 120.400 0.106 0.000 2.442 124 K HA -0.038 4.282 4.320 -0.001 0.000 0.198 124 K C 1.648 178.329 176.600 0.136 0.000 1.042 124 K CA 1.338 57.739 56.287 0.190 0.000 0.958 124 K CB -0.340 32.229 32.500 0.115 0.000 0.766 124 K HN 0.559 nan 8.250 nan 0.000 0.474 125 S N 0.373 116.121 115.700 0.079 0.000 2.515 125 S HA -0.008 4.462 4.470 -0.001 0.000 0.231 125 S C 1.937 176.586 174.600 0.082 0.000 0.987 125 S CA 0.445 58.678 58.200 0.054 0.000 0.936 125 S CB -0.203 63.009 63.200 0.020 0.000 0.766 125 S HN 0.487 nan 8.310 nan 0.000 0.528 126 G N 0.796 109.685 108.800 0.150 0.000 2.880 126 G HA2 0.310 4.270 3.960 -0.001 0.000 0.209 126 G HA3 0.310 4.270 3.960 -0.001 0.000 0.209 126 G C 0.403 175.463 174.900 0.267 0.000 1.157 126 G CA -0.424 44.803 45.100 0.212 0.000 0.779 126 G HN 0.546 nan 8.290 nan 0.000 0.539 127 I N 2.424 123.128 120.570 0.224 0.000 2.436 127 I HA 0.079 4.248 4.170 -0.001 0.000 0.289 127 I C 1.782 177.931 176.117 0.054 0.000 1.083 127 I CA 0.032 61.394 61.300 0.104 0.000 1.372 127 I CB 1.500 39.533 38.000 0.056 0.000 1.408 127 I HN 0.104 nan 8.210 nan 0.000 0.516 128 T N 1.849 116.437 114.554 0.057 0.000 3.023 128 T HA 0.168 4.517 4.350 -0.001 0.000 0.249 128 T C 0.715 175.291 174.700 -0.206 0.000 1.050 128 T CA 0.368 62.449 62.100 -0.033 0.000 1.088 128 T CB 0.128 69.024 68.868 0.046 0.000 0.946 128 T HN 0.489 nan 8.240 nan 0.000 0.480 129 H N -0.167 118.886 119.070 -0.028 0.000 2.865 129 H HA 0.703 5.258 4.556 -0.001 0.000 0.372 129 H C -1.760 173.543 175.328 -0.042 0.000 1.173 129 H CA -1.071 54.959 56.048 -0.030 0.000 1.147 129 H CB 2.504 32.244 29.762 -0.038 0.000 1.805 129 H HN 0.095 nan 8.280 nan 0.000 0.553 130 L N 2.470 123.753 121.223 0.100 0.000 2.476 130 L HA 0.441 4.780 4.340 -0.001 0.000 0.269 130 L C -1.565 175.338 176.870 0.056 0.000 0.965 130 L CA -0.275 54.598 54.840 0.054 0.000 0.845 130 L CB 1.069 43.154 42.059 0.043 0.000 1.259 130 L HN 0.511 nan 8.230 nan 0.000 0.403 131 I N 5.514 126.097 120.570 0.021 0.000 2.355 131 I HA 0.362 4.531 4.170 -0.001 0.000 0.288 131 I C -1.200 174.921 176.117 0.007 0.000 0.999 131 I CA -0.423 60.867 61.300 -0.017 0.000 1.163 131 I CB 1.350 39.303 38.000 -0.078 0.000 1.316 131 I HN 0.563 nan 8.210 nan 0.000 0.454 132 F N 7.608 127.474 119.950 -0.141 0.000 2.482 132 F HA 0.604 5.130 4.527 -0.001 0.000 0.331 132 F C -0.557 175.103 175.800 -0.233 0.000 1.115 132 F CA -0.674 57.252 58.000 -0.122 0.000 0.955 132 F CB 1.238 40.218 39.000 -0.033 0.000 1.136 132 F HN 0.481 nan 8.300 nan 0.000 0.452 133 C N 5.309 124.118 119.300 -0.818 0.000 2.498 133 C HA 0.880 5.339 4.460 -0.001 0.000 0.316 133 C C -0.992 173.675 174.990 -0.539 0.000 1.209 133 C CA -0.107 58.567 59.018 -0.574 0.000 1.518 133 C CB 0.600 28.093 27.740 -0.410 0.000 2.147 133 C HN 0.917 nan 8.230 nan 0.000 0.483 134 S N 2.753 118.389 115.700 -0.107 0.000 2.537 134 S HA 0.398 4.867 4.470 -0.001 0.000 0.271 134 S C 0.743 175.425 174.600 0.135 0.000 1.148 134 S CA -0.037 58.193 58.200 0.050 0.000 0.868 134 S CB 1.763 65.139 63.200 0.293 0.000 1.115 134 S HN 0.861 nan 8.310 nan 0.000 0.461 135 T N 2.376 116.946 114.554 0.026 0.000 2.721 135 T HA -0.018 4.331 4.350 -0.001 0.000 0.268 135 T C 0.973 175.730 174.700 0.095 0.000 1.038 135 T CA 2.098 64.204 62.100 0.010 0.000 1.145 135 T CB -0.447 68.387 68.868 -0.056 0.000 0.858 135 T HN 0.971 nan 8.240 nan 0.000 0.459 136 T N -2.101 112.515 114.554 0.104 0.000 2.816 136 T HA 0.581 4.930 4.350 -0.001 0.000 0.299 136 T C -1.096 173.571 174.700 -0.054 0.000 1.230 136 T CA -0.831 61.299 62.100 0.049 0.000 1.007 136 T CB 2.478 71.353 68.868 0.012 0.000 1.289 136 T HN -0.090 nan 8.240 nan 0.000 0.508 137 T N 1.575 115.972 114.554 -0.261 0.000 2.971 137 T HA 0.596 4.945 4.350 -0.001 0.000 0.304 137 T C -1.866 172.681 174.700 -0.255 0.000 1.038 137 T CA -1.465 60.403 62.100 -0.387 0.000 1.007 137 T CB 1.776 70.024 68.868 -1.033 0.000 1.055 137 T HN 0.579 nan 8.240 nan 0.000 0.451 138 P HA 0.165 nan 4.420 nan 0.000 0.220 138 P C -0.280 176.955 177.300 -0.108 0.000 1.152 138 P CA 0.883 63.919 63.100 -0.107 0.000 0.812 138 P CB 0.462 32.121 31.700 -0.069 0.000 0.792 139 D N -0.761 119.559 120.400 -0.133 0.000 2.801 139 D HA 0.533 5.173 4.640 -0.001 0.000 0.277 139 D C -0.587 175.637 176.300 -0.128 0.000 1.125 139 D CA -0.466 53.468 54.000 -0.110 0.000 1.102 139 D CB 0.585 41.333 40.800 -0.087 0.000 1.400 139 D HN -0.152 nan 8.370 nan 0.000 0.601 140 L N 0.916 122.075 121.223 -0.107 0.000 2.439 140 L HA 0.414 4.753 4.340 -0.001 0.000 0.270 140 L C -2.314 174.469 176.870 -0.145 0.000 0.972 140 L CA -1.198 53.578 54.840 -0.107 0.000 0.836 140 L CB 1.385 43.397 42.059 -0.079 0.000 1.255 140 L HN 0.128 nan 8.230 nan 0.000 0.404 141 P HA 0.309 nan 4.420 nan 0.000 0.269 141 P C 0.235 177.482 177.300 -0.088 0.000 1.217 141 P CA -0.372 62.615 63.100 -0.189 0.000 0.783 141 P CB 0.516 31.946 31.700 -0.451 0.000 0.898 142 G N -0.096 108.698 108.800 -0.011 0.000 2.616 142 G HA2 0.337 4.296 3.960 -0.001 0.000 0.268 142 G HA3 0.337 4.296 3.960 -0.001 0.000 0.268 142 G C 0.983 175.873 174.900 -0.017 0.000 1.213 142 G CA -0.099 44.966 45.100 -0.059 0.000 0.926 142 G HN 0.549 nan 8.290 nan 0.000 0.523 143 A N -0.228 122.530 122.820 -0.103 0.000 2.070 143 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 143 A C 2.027 179.271 177.584 -0.566 0.000 1.159 143 A CA 2.059 53.933 52.037 -0.273 0.000 0.656 143 A CB -0.469 18.377 19.000 -0.257 0.000 0.800 143 A HN 0.757 nan 8.150 nan 0.000 0.453 144 D N -0.681 119.497 120.400 -0.370 0.000 2.149 144 D HA -0.242 4.397 4.640 -0.001 0.000 0.198 144 D C 1.768 177.983 176.300 -0.142 0.000 0.990 144 D CA 1.439 55.240 54.000 -0.331 0.000 0.839 144 D CB -0.687 40.146 40.800 0.054 0.000 0.948 144 D HN 0.488 nan 8.370 nan 0.000 0.460 145 F N 1.908 121.774 119.950 -0.140 0.000 2.113 145 F HA -0.135 4.391 4.527 -0.001 0.000 0.297 145 F C 2.433 178.164 175.800 -0.116 0.000 1.103 145 F CA 1.650 59.594 58.000 -0.094 0.000 1.248 145 F CB -0.109 38.855 39.000 -0.060 0.000 0.999 145 F HN -0.157 nan 8.300 nan 0.000 0.475 146 E N 0.305 120.493 120.200 -0.021 0.000 2.110 146 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 146 E C 2.059 178.539 176.600 -0.200 0.000 0.988 146 E CA 1.747 58.085 56.400 -0.103 0.000 0.804 146 E CB -0.597 29.081 29.700 -0.037 0.000 0.745 146 E HN 0.293 nan 8.360 nan 0.000 0.458 147 V N 0.830 120.595 119.914 -0.247 0.000 2.358 147 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 147 V C 2.405 178.405 176.094 -0.157 0.000 1.047 147 V CA 1.750 63.940 62.300 -0.183 0.000 1.035 147 V CB -1.043 30.659 31.823 -0.202 0.000 0.658 147 V HN 0.439 nan 8.190 nan 0.000 0.452 148 A N 0.385 123.082 122.820 -0.207 0.000 1.908 148 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 148 A C 2.475 179.922 177.584 -0.229 0.000 1.181 148 A CA 2.710 54.631 52.037 -0.194 0.000 0.627 148 A CB -0.714 18.153 19.000 -0.222 0.000 0.818 148 A HN 0.541 nan 8.150 nan 0.000 0.445 149 K N -0.014 120.182 120.400 -0.340 0.000 2.026 149 K HA 0.065 4.384 4.320 -0.001 0.000 0.208 149 K C 1.977 178.483 176.600 -0.157 0.000 1.048 149 K CA 1.526 57.635 56.287 -0.296 0.000 0.929 149 K CB -1.215 31.061 32.500 -0.373 0.000 0.713 149 K HN 0.499 nan 8.250 nan 0.000 0.439 150 L N 0.064 121.211 121.223 -0.128 0.000 2.083 150 L HA -0.073 4.266 4.340 -0.001 0.000 0.209 150 L C 2.629 179.467 176.870 -0.053 0.000 1.083 150 L CA 1.007 55.804 54.840 -0.071 0.000 0.752 150 L CB -0.327 41.700 42.059 -0.053 0.000 0.899 150 L HN 0.265 nan 8.230 nan 0.000 0.433 151 L N -0.357 120.831 121.223 -0.058 0.000 2.552 151 L HA 0.069 4.408 4.340 -0.001 0.000 0.227 151 L C 1.396 178.246 176.870 -0.033 0.000 1.146 151 L CA 0.511 55.331 54.840 -0.033 0.000 0.858 151 L CB -0.597 41.447 42.059 -0.024 0.000 0.969 151 L HN 0.501 nan 8.230 nan 0.000 0.451 152 G N 0.851 109.617 108.800 -0.056 0.000 2.221 152 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.265 152 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.265 152 G C 0.243 175.117 174.900 -0.042 0.000 1.041 152 G CA -0.133 44.937 45.100 -0.049 0.000 0.807 152 G HN 0.229 nan 8.290 nan 0.000 0.502 153 L N -0.157 121.032 121.223 -0.056 0.000 2.473 153 L HA 0.513 4.852 4.340 -0.001 0.000 0.268 153 L C 1.718 178.560 176.870 -0.047 0.000 1.215 153 L CA -0.098 54.717 54.840 -0.041 0.000 0.823 153 L CB -0.049 41.980 42.059 -0.050 0.000 1.099 153 L HN 0.594 nan 8.230 nan 0.000 0.483 154 H N 1.375 120.428 119.070 -0.028 0.000 2.897 154 H HA 0.076 4.631 4.556 -0.001 0.000 0.347 154 H C -1.941 173.364 175.328 -0.038 0.000 1.068 154 H CA -1.558 54.474 56.048 -0.026 0.000 1.426 154 H CB -0.640 29.113 29.762 -0.015 0.000 1.410 154 H HN 0.514 nan 8.280 nan 0.000 0.597 155 P HA -0.157 nan 4.420 nan 0.000 0.219 155 P C 1.438 178.730 177.300 -0.014 0.000 1.146 155 P CA 2.121 65.207 63.100 -0.024 0.000 0.808 155 P CB 0.289 31.986 31.700 -0.005 0.000 0.779 156 S N -1.820 113.868 115.700 -0.019 0.000 2.631 156 S HA 0.062 4.531 4.470 -0.001 0.000 0.217 156 S C 0.689 175.257 174.600 -0.054 0.000 0.958 156 S CA -0.451 57.734 58.200 -0.026 0.000 0.920 156 S CB -1.151 62.035 63.200 -0.023 0.000 0.776 156 S HN -0.007 nan 8.310 nan 0.000 0.517 157 V N 2.474 122.356 119.914 -0.055 0.000 2.599 157 V HA 0.202 4.321 4.120 -0.001 0.000 0.300 157 V C -0.033 176.011 176.094 -0.083 0.000 1.034 157 V CA -0.161 62.092 62.300 -0.079 0.000 1.115 157 V CB 0.199 31.990 31.823 -0.052 0.000 0.934 157 V HN 0.421 nan 8.190 nan 0.000 0.485 158 K N 7.251 127.554 120.400 -0.161 0.000 2.310 158 K HA 0.387 4.707 4.320 -0.001 0.000 0.290 158 K C -0.205 176.392 176.600 -0.005 0.000 1.077 158 K CA -0.049 56.173 56.287 -0.109 0.000 0.922 158 K CB 0.655 33.017 32.500 -0.231 0.000 1.057 158 K HN 0.671 nan 8.250 nan 0.000 0.479 159 R N 1.531 122.049 120.500 0.029 0.000 2.540 159 R HA 0.540 4.879 4.340 -0.001 0.000 0.287 159 R C -0.794 175.539 176.300 0.056 0.000 0.980 159 R CA -0.882 55.250 56.100 0.054 0.000 0.966 159 R CB 1.592 31.932 30.300 0.066 0.000 1.106 159 R HN 0.203 nan 8.270 nan 0.000 0.480 160 V N 1.205 121.144 119.914 0.041 0.000 2.612 160 V HA 0.445 4.564 4.120 -0.001 0.000 0.301 160 V C -0.104 175.953 176.094 -0.063 0.000 1.059 160 V CA -0.916 61.383 62.300 -0.002 0.000 0.886 160 V CB 2.074 33.886 31.823 -0.019 0.000 1.007 160 V HN 0.972 nan 8.190 nan 0.000 0.426 161 G N 2.795 111.517 108.800 -0.130 0.000 2.356 161 G HA2 0.591 4.550 3.960 -0.001 0.000 0.322 161 G HA3 0.591 4.550 3.960 -0.001 0.000 0.322 161 G C -0.923 173.495 174.900 -0.803 0.000 1.125 161 G CA -0.483 44.325 45.100 -0.486 0.000 0.885 161 G HN 0.567 nan 8.290 nan 0.000 0.467 162 V N 3.047 122.359 119.914 -1.002 0.000 2.284 162 V HA 0.413 4.532 4.120 -0.001 0.000 0.274 162 V C -0.791 174.850 176.094 -0.755 0.000 1.023 162 V CA -0.467 61.342 62.300 -0.818 0.000 0.808 162 V CB -0.409 31.003 31.823 -0.686 0.000 1.035 162 V HN 0.569 nan 8.190 nan 0.000 0.445 163 F N 1.627 121.598 119.950 0.035 0.000 2.522 163 F HA 0.483 5.009 4.527 -0.001 0.000 0.324 163 F C 0.990 176.928 175.800 0.230 0.000 1.077 163 F CA -0.885 57.181 58.000 0.109 0.000 0.944 163 F CB 1.688 40.748 39.000 0.099 0.000 1.175 163 F HN 0.377 nan 8.300 nan 0.000 0.468 164 Q N 0.323 120.307 119.800 0.307 0.000 2.475 164 Q HA -0.271 4.068 4.340 -0.001 0.000 0.280 164 Q C 0.086 176.130 176.000 0.074 0.000 1.234 164 Q CA 0.588 56.482 55.803 0.152 0.000 0.873 164 Q CB -1.363 27.450 28.738 0.126 0.000 1.256 164 Q HN 0.754 nan 8.270 nan 0.000 0.475 165 H N -1.368 117.612 119.070 -0.150 0.000 2.439 165 H HA 0.325 4.881 4.556 -0.001 0.000 0.299 165 H C 1.437 176.347 175.328 -0.697 0.000 1.033 165 H CA 1.657 57.505 56.048 -0.334 0.000 1.348 165 H CB 0.544 30.067 29.762 -0.399 0.000 1.449 165 H HN 0.565 nan 8.280 nan 0.000 0.544 166 G N -0.950 107.582 108.800 -0.447 0.000 2.447 166 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.220 166 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.220 166 G C 0.894 175.456 174.900 -0.563 0.000 1.261 166 G CA -0.311 44.512 45.100 -0.462 0.000 1.000 166 G HN 0.330 nan 8.290 nan 0.000 0.515 167 C N 0.770 119.805 119.300 -0.442 0.000 2.466 167 C HA 0.148 4.607 4.460 -0.001 0.000 0.283 167 C C 2.372 177.033 174.990 -0.549 0.000 1.472 167 C CA 1.713 60.423 59.018 -0.514 0.000 1.765 167 C CB -2.257 25.211 27.740 -0.454 0.000 1.724 167 C HN 0.606 nan 8.230 nan 0.000 0.560 168 F N 0.444 120.252 119.950 -0.236 0.000 2.776 168 F HA 0.453 4.979 4.527 -0.001 0.000 0.300 168 F C 1.909 177.619 175.800 -0.150 0.000 1.116 168 F CA 0.204 58.096 58.000 -0.181 0.000 1.375 168 F CB -1.113 37.861 39.000 -0.042 0.000 1.109 168 F HN -0.006 nan 8.300 nan 0.000 0.585 169 A N 1.447 124.041 122.820 -0.377 0.000 2.125 169 A HA 0.070 4.389 4.320 -0.001 0.000 0.219 169 A C 2.435 179.936 177.584 -0.139 0.000 1.156 169 A CA 1.310 53.213 52.037 -0.223 0.000 0.671 169 A CB -1.649 17.131 19.000 -0.366 0.000 0.794 169 A HN 0.521 nan 8.150 nan 0.000 0.459 170 G N -0.568 108.111 108.800 -0.201 0.000 2.448 170 G HA2 0.039 3.998 3.960 -0.001 0.000 0.219 170 G HA3 0.039 3.998 3.960 -0.001 0.000 0.219 170 G C 1.366 176.222 174.900 -0.072 0.000 1.127 170 G CA 1.188 46.135 45.100 -0.256 0.000 0.766 170 G HN 0.645 nan 8.290 nan 0.000 0.552 171 G N -0.047 108.723 108.800 -0.049 0.000 2.459 171 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.213 171 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.213 171 G C 1.793 176.695 174.900 0.003 0.000 1.155 171 G CA 1.415 46.503 45.100 -0.020 0.000 0.811 171 G HN 0.328 nan 8.290 nan 0.000 0.534 172 T N 1.698 116.284 114.554 0.055 0.000 2.665 172 T HA -0.204 4.146 4.350 -0.001 0.000 0.268 172 T C 2.691 177.371 174.700 -0.033 0.000 1.035 172 T CA 2.125 64.253 62.100 0.047 0.000 1.151 172 T CB -0.584 68.363 68.868 0.130 0.000 0.862 172 T HN 0.333 nan 8.240 nan 0.000 0.438 173 V N 0.133 120.015 119.914 -0.052 0.000 2.594 173 V HA -0.018 4.101 4.120 -0.001 0.000 0.253 173 V C 2.224 178.274 176.094 -0.072 0.000 1.069 173 V CA 1.364 63.616 62.300 -0.081 0.000 1.082 173 V CB -1.138 30.634 31.823 -0.085 0.000 0.680 173 V HN 0.429 nan 8.190 nan 0.000 0.469 174 L N -0.097 121.101 121.223 -0.040 0.000 2.131 174 L HA 0.002 4.341 4.340 -0.001 0.000 0.206 174 L C 2.947 179.774 176.870 -0.072 0.000 1.087 174 L CA 1.881 56.686 54.840 -0.058 0.000 0.767 174 L CB -0.544 41.496 42.059 -0.031 0.000 0.917 174 L HN 0.300 nan 8.230 nan 0.000 0.441 175 R N 0.448 120.901 120.500 -0.077 0.000 2.081 175 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 175 R C 2.268 178.514 176.300 -0.089 0.000 1.131 175 R CA 1.568 57.609 56.100 -0.098 0.000 0.960 175 R CB -0.123 30.112 30.300 -0.108 0.000 0.856 175 R HN 0.247 nan 8.270 nan 0.000 0.436 176 M N -0.200 119.350 119.600 -0.083 0.000 2.156 176 M HA -0.014 4.465 4.480 -0.001 0.000 0.264 176 M C 2.466 178.708 176.300 -0.098 0.000 1.067 176 M CA 1.633 56.882 55.300 -0.085 0.000 1.131 176 M CB -0.147 32.401 32.600 -0.088 0.000 1.368 176 M HN 0.311 nan 8.290 nan 0.000 0.416 177 A N 0.553 123.311 122.820 -0.104 0.000 1.972 177 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 177 A C 2.149 179.669 177.584 -0.108 0.000 1.169 177 A CA 1.906 53.871 52.037 -0.120 0.000 0.635 177 A CB -0.685 18.241 19.000 -0.123 0.000 0.810 177 A HN 0.478 nan 8.150 nan 0.000 0.446 178 K N -0.336 120.017 120.400 -0.078 0.000 2.026 178 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 178 K C 1.249 177.814 176.600 -0.058 0.000 1.048 178 K CA 1.826 58.085 56.287 -0.046 0.000 0.929 178 K CB -0.231 32.256 32.500 -0.022 0.000 0.713 178 K HN 0.365 nan 8.250 nan 0.000 0.439 179 D N 0.601 120.957 120.400 -0.074 0.000 2.144 179 D HA -0.121 4.518 4.640 -0.001 0.000 0.200 179 D C 1.980 178.217 176.300 -0.104 0.000 0.978 179 D CA 0.788 54.743 54.000 -0.075 0.000 0.833 179 D CB -0.063 40.696 40.800 -0.068 0.000 0.961 179 D HN 0.129 nan 8.370 nan 0.000 0.470 180 L N 1.010 122.142 121.223 -0.152 0.000 2.027 180 L HA -0.067 4.272 4.340 -0.001 0.000 0.206 180 L C 2.424 179.128 176.870 -0.276 0.000 1.074 180 L CA 1.326 56.007 54.840 -0.265 0.000 0.745 180 L CB -0.870 40.949 42.059 -0.400 0.000 0.898 180 L HN -0.057 nan 8.230 nan 0.000 0.433 181 A N -0.877 121.820 122.820 -0.205 0.000 1.898 181 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 181 A C 2.195 179.726 177.584 -0.088 0.000 1.181 181 A CA 1.556 53.507 52.037 -0.143 0.000 0.620 181 A CB -0.448 18.491 19.000 -0.102 0.000 0.819 181 A HN 0.504 nan 8.150 nan 0.000 0.442 182 E N -0.606 119.550 120.200 -0.075 0.000 2.216 182 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 182 E C 1.441 178.002 176.600 -0.065 0.000 0.988 182 E CA 0.666 57.027 56.400 -0.065 0.000 0.834 182 E CB -0.134 29.528 29.700 -0.063 0.000 0.772 182 E HN 0.682 nan 8.360 nan 0.000 0.479 183 N N 0.640 119.302 118.700 -0.064 0.000 2.280 183 N HA -0.006 4.733 4.740 -0.001 0.000 0.192 183 N C -0.473 175.018 175.510 -0.032 0.000 1.109 183 N CA 0.056 53.079 53.050 -0.045 0.000 0.855 183 N CB 0.397 38.863 38.487 -0.035 0.000 0.974 183 N HN 0.016 nan 8.380 nan 0.000 0.482 184 N N 1.313 119.990 118.700 -0.038 0.000 2.576 184 N HA 0.076 4.816 4.740 -0.001 0.000 0.269 184 N C -1.121 174.385 175.510 -0.007 0.000 1.058 184 N CA -0.344 52.704 53.050 -0.004 0.000 0.860 184 N CB 1.880 40.398 38.487 0.051 0.000 1.249 184 N HN 0.164 nan 8.380 nan 0.000 0.525 185 R N 0.639 121.126 120.500 -0.022 0.000 2.502 185 R HA 0.106 4.445 4.340 -0.001 0.000 0.292 185 R C 1.116 177.418 176.300 0.004 0.000 0.998 185 R CA 1.660 57.748 56.100 -0.021 0.000 1.056 185 R CB -0.030 30.243 30.300 -0.045 0.000 0.939 185 R HN 0.815 nan 8.270 nan 0.000 0.411 186 G N 2.167 110.978 108.800 0.018 0.000 2.234 186 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.260 186 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.260 186 G C 0.170 175.113 174.900 0.071 0.000 0.987 186 G CA 0.124 45.250 45.100 0.043 0.000 0.625 186 G HN 0.961 nan 8.290 nan 0.000 0.532 187 A N 0.417 123.277 122.820 0.067 0.000 2.511 187 A HA 0.605 4.924 4.320 -0.001 0.000 0.242 187 A C 0.654 178.275 177.584 0.061 0.000 1.069 187 A CA 0.478 52.579 52.037 0.107 0.000 0.763 187 A CB 0.250 19.297 19.000 0.077 0.000 1.001 187 A HN 0.369 nan 8.150 nan 0.000 0.498 188 R N 2.236 122.784 120.500 0.079 0.000 2.422 188 R HA 0.387 4.726 4.340 -0.001 0.000 0.307 188 R C -1.450 174.804 176.300 -0.077 0.000 1.004 188 R CA -0.502 55.573 56.100 -0.042 0.000 0.882 188 R CB 1.344 31.643 30.300 -0.001 0.000 1.164 188 R HN 0.464 nan 8.270 nan 0.000 0.489 189 V N 4.620 124.453 119.914 -0.135 0.000 2.383 189 V HA 0.262 4.381 4.120 -0.001 0.000 0.275 189 V C 0.203 176.189 176.094 -0.180 0.000 1.036 189 V CA -0.905 61.329 62.300 -0.109 0.000 0.889 189 V CB 1.432 33.171 31.823 -0.139 0.000 0.985 189 V HN 0.448 nan 8.190 nan 0.000 0.459 190 L N 7.419 128.562 121.223 -0.133 0.000 2.281 190 L HA 0.520 4.859 4.340 -0.001 0.000 0.285 190 L C -0.264 176.542 176.870 -0.106 0.000 1.074 190 L CA 0.427 55.178 54.840 -0.148 0.000 0.817 190 L CB 1.215 43.217 42.059 -0.096 0.000 1.168 190 L HN 0.454 nan 8.230 nan 0.000 0.434 191 V N 7.320 127.145 119.914 -0.149 0.000 2.357 191 V HA 0.505 4.624 4.120 -0.001 0.000 0.284 191 V C 0.089 176.088 176.094 -0.158 0.000 1.018 191 V CA -0.394 61.815 62.300 -0.153 0.000 0.841 191 V CB 1.280 32.976 31.823 -0.213 0.000 0.991 191 V HN 0.626 nan 8.190 nan 0.000 0.437 192 I N 3.780 124.271 120.570 -0.131 0.000 2.545 192 I HA 0.544 4.713 4.170 -0.001 0.000 0.292 192 I C -0.787 175.129 176.117 -0.335 0.000 1.040 192 I CA -0.329 60.876 61.300 -0.157 0.000 1.068 192 I CB 2.264 40.255 38.000 -0.015 0.000 1.251 192 I HN 0.497 nan 8.210 nan 0.000 0.424 193 C N 3.503 122.663 119.300 -0.234 0.000 2.364 193 C HA 0.592 5.051 4.460 -0.001 0.000 0.324 193 C C 0.127 174.993 174.990 -0.206 0.000 1.234 193 C CA -0.533 58.324 59.018 -0.268 0.000 1.417 193 C CB 1.000 28.698 27.740 -0.070 0.000 2.101 193 C HN 0.752 nan 8.230 nan 0.000 0.466 194 S N 3.260 118.786 115.700 -0.290 0.000 2.707 194 S HA 0.589 5.058 4.470 -0.001 0.000 0.303 194 S C -1.013 173.559 174.600 -0.047 0.000 1.132 194 S CA -0.313 57.833 58.200 -0.089 0.000 1.046 194 S CB 0.394 63.617 63.200 0.038 0.000 1.004 194 S HN 0.760 nan 8.310 nan 0.000 0.483 195 E N 2.142 122.328 120.200 -0.023 0.000 2.266 195 E HA 0.504 4.853 4.350 -0.001 0.000 0.268 195 E C -0.920 175.689 176.600 0.014 0.000 0.879 195 E CA -0.694 55.692 56.400 -0.023 0.000 0.762 195 E CB 2.087 31.744 29.700 -0.073 0.000 1.199 195 E HN 0.504 nan 8.360 nan 0.000 0.422 196 T N -0.355 114.216 114.554 0.029 0.000 3.032 196 T HA 0.182 4.531 4.350 -0.001 0.000 0.312 196 T C 0.535 175.297 174.700 0.104 0.000 1.078 196 T CA -0.455 61.688 62.100 0.072 0.000 1.028 196 T CB 0.937 69.838 68.868 0.054 0.000 1.091 196 T HN 0.456 nan 8.240 nan 0.000 0.457 197 T N 1.852 116.500 114.554 0.156 0.000 3.228 197 T HA 0.132 4.481 4.350 -0.001 0.000 0.261 197 T C 2.100 176.964 174.700 0.273 0.000 1.171 197 T CA 0.670 62.908 62.100 0.230 0.000 1.056 197 T CB -0.353 68.686 68.868 0.286 0.000 0.938 197 T HN 0.700 nan 8.240 nan 0.000 0.539 198 A N 0.771 123.728 122.820 0.228 0.000 2.076 198 A HA 0.059 4.378 4.320 -0.001 0.000 0.220 198 A C 2.396 180.116 177.584 0.226 0.000 1.160 198 A CA 1.353 53.541 52.037 0.252 0.000 0.653 198 A CB -0.719 18.399 19.000 0.197 0.000 0.801 198 A HN 0.505 nan 8.150 nan 0.000 0.455 199 V N -0.341 119.685 119.914 0.186 0.000 3.471 199 V HA -0.012 4.107 4.120 -0.001 0.000 0.258 199 V C 2.132 178.350 176.094 0.206 0.000 1.192 199 V CA 2.162 64.558 62.300 0.161 0.000 1.116 199 V CB 0.011 31.895 31.823 0.101 0.000 0.792 199 V HN 0.779 nan 8.190 nan 0.000 0.459 200 T N -3.248 111.474 114.554 0.280 0.000 2.971 200 T HA 0.209 4.558 4.350 -0.001 0.000 0.252 200 T C 0.542 175.501 174.700 0.433 0.000 1.022 200 T CA -0.172 62.155 62.100 0.378 0.000 0.980 200 T CB -0.298 68.828 68.868 0.430 0.000 1.044 200 T HN 0.261 nan 8.240 nan 0.000 0.501 201 F N 4.791 124.909 119.950 0.281 0.000 2.578 201 F HA 0.436 4.962 4.527 -0.001 0.000 0.376 201 F C 0.543 176.486 175.800 0.239 0.000 1.085 201 F CA -0.665 57.502 58.000 0.279 0.000 1.260 201 F CB 0.426 39.584 39.000 0.264 0.000 1.095 201 F HN 0.364 nan 8.300 nan 0.000 0.573 202 R N 3.915 124.059 120.500 -0.592 0.000 2.728 202 R HA 0.619 4.958 4.340 -0.001 0.000 0.274 202 R C -0.638 175.397 176.300 -0.440 0.000 1.030 202 R CA -0.885 54.959 56.100 -0.428 0.000 0.876 202 R CB 0.311 30.551 30.300 -0.100 0.000 1.259 202 R HN 0.814 nan 8.270 nan 0.000 0.468 203 G N 1.078 109.723 108.800 -0.259 0.000 2.664 203 G HA2 0.360 4.319 3.960 -0.001 0.000 0.242 203 G HA3 0.360 4.319 3.960 -0.001 0.000 0.242 203 G C -2.110 172.652 174.900 -0.231 0.000 1.225 203 G CA -1.015 43.893 45.100 -0.320 0.000 0.849 203 G HN 0.542 nan 8.290 nan 0.000 0.581 204 P HA 0.284 nan 4.420 nan 0.000 0.276 204 P C -0.673 176.279 177.300 -0.581 0.000 1.244 204 P CA -0.280 62.547 63.100 -0.455 0.000 0.801 204 P CB 1.789 33.110 31.700 -0.633 0.000 1.006 205 S N -0.658 114.667 115.700 -0.625 0.000 2.668 205 S HA 0.428 4.897 4.470 -0.001 0.000 0.277 205 S C 0.918 175.296 174.600 -0.369 0.000 1.170 205 S CA -0.072 57.690 58.200 -0.729 0.000 0.994 205 S CB 0.437 62.666 63.200 -1.618 0.000 1.051 205 S HN 0.411 nan 8.310 nan 0.000 0.484 206 E N 1.872 121.937 120.200 -0.224 0.000 2.401 206 E HA -0.096 4.253 4.350 -0.001 0.000 0.199 206 E C 1.580 178.120 176.600 -0.099 0.000 1.023 206 E CA 1.818 58.152 56.400 -0.110 0.000 0.859 206 E CB -0.899 28.760 29.700 -0.068 0.000 0.780 206 E HN 0.884 nan 8.360 nan 0.000 0.523 207 T N -5.740 108.728 114.554 -0.144 0.000 3.037 207 T HA 0.309 4.659 4.350 -0.001 0.000 0.251 207 T C 1.161 175.823 174.700 -0.062 0.000 1.079 207 T CA 0.979 63.031 62.100 -0.081 0.000 1.067 207 T CB -0.048 68.787 68.868 -0.055 0.000 0.948 207 T HN 0.806 nan 8.240 nan 0.000 0.496 208 H N -0.094 118.901 119.070 -0.124 0.000 2.360 208 H HA 0.864 5.419 4.556 -0.001 0.000 0.233 208 H C 1.764 177.058 175.328 -0.057 0.000 1.473 208 H CA -0.109 55.910 56.048 -0.048 0.000 1.352 208 H CB -0.502 29.300 29.762 0.067 0.000 1.493 208 H HN 0.465 nan 8.280 nan 0.000 0.533 209 L N 0.355 121.567 121.223 -0.018 0.000 2.013 209 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 209 L C 2.461 179.364 176.870 0.054 0.000 1.073 209 L CA 2.972 57.824 54.840 0.020 0.000 0.753 209 L CB -1.013 41.067 42.059 0.034 0.000 0.890 209 L HN 0.871 nan 8.230 nan 0.000 0.432 210 D N -1.251 119.184 120.400 0.059 0.000 2.116 210 D HA -0.245 4.394 4.640 -0.001 0.000 0.193 210 D C 2.240 178.625 176.300 0.141 0.000 0.998 210 D CA 1.866 55.935 54.000 0.116 0.000 0.836 210 D CB -0.928 39.946 40.800 0.123 0.000 0.951 210 D HN 0.514 nan 8.370 nan 0.000 0.449 211 S N -0.750 114.914 115.700 -0.060 0.000 2.400 211 S HA -0.132 4.337 4.470 -0.001 0.000 0.232 211 S C 1.830 176.477 174.600 0.078 0.000 1.025 211 S CA 0.773 58.803 58.200 -0.284 0.000 0.993 211 S CB -0.514 62.534 63.200 -0.254 0.000 0.808 211 S HN 0.266 nan 8.310 nan 0.000 0.478 212 L N 1.668 122.936 121.223 0.075 0.000 2.017 212 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 212 L C 2.338 179.347 176.870 0.232 0.000 1.073 212 L CA 1.705 56.622 54.840 0.128 0.000 0.745 212 L CB -0.893 41.249 42.059 0.139 0.000 0.894 212 L HN 0.218 nan 8.230 nan 0.000 0.432 213 V N 0.131 120.161 119.914 0.194 0.000 2.282 213 V HA -0.287 3.832 4.120 -0.001 0.000 0.249 213 V C 2.618 178.697 176.094 -0.024 0.000 1.057 213 V CA 1.939 64.312 62.300 0.122 0.000 1.032 213 V CB -1.752 30.129 31.823 0.097 0.000 0.645 213 V HN 0.649 nan 8.190 nan 0.000 0.447 214 G N -0.866 107.920 108.800 -0.022 0.000 2.442 214 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.219 214 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.219 214 G C 1.407 176.009 174.900 -0.496 0.000 1.141 214 G CA 0.521 45.165 45.100 -0.760 0.000 0.763 214 G HN 0.490 nan 8.290 nan 0.000 0.554 215 Q N 0.277 120.092 119.800 0.025 0.000 2.364 215 Q HA 0.052 4.391 4.340 -0.001 0.000 0.209 215 Q C 2.491 178.597 176.000 0.176 0.000 0.977 215 Q CA 1.155 57.008 55.803 0.084 0.000 0.885 215 Q CB -0.273 28.380 28.738 -0.141 0.000 0.941 215 Q HN 0.536 nan 8.270 nan 0.000 0.464 216 A N -0.725 122.182 122.820 0.146 0.000 2.197 216 A HA 0.182 4.501 4.320 -0.001 0.000 0.210 216 A C 1.844 179.348 177.584 -0.132 0.000 1.180 216 A CA 0.059 52.115 52.037 0.032 0.000 0.846 216 A CB 0.193 19.112 19.000 -0.134 0.000 0.884 216 A HN 0.248 nan 8.150 nan 0.000 0.487 217 L N -1.645 119.442 121.223 -0.226 0.000 2.362 217 L HA 0.287 4.626 4.340 -0.001 0.000 0.204 217 L C -0.087 176.774 176.870 -0.014 0.000 1.060 217 L CA -0.179 54.553 54.840 -0.180 0.000 0.827 217 L CB -0.472 41.456 42.059 -0.218 0.000 1.027 217 L HN 0.172 nan 8.230 nan 0.000 0.474 218 F N 1.712 121.639 119.950 -0.039 0.000 2.538 218 F HA 0.460 4.986 4.527 -0.001 0.000 0.371 218 F C 0.980 176.759 175.800 -0.034 0.000 1.087 218 F CA -0.943 57.030 58.000 -0.045 0.000 1.250 218 F CB -0.314 38.652 39.000 -0.056 0.000 1.110 218 F HN -0.144 nan 8.300 nan 0.000 0.570 219 G N 1.637 110.533 108.800 0.160 0.000 2.816 219 G HA2 0.539 4.498 3.960 -0.001 0.000 0.288 219 G HA3 0.539 4.498 3.960 -0.001 0.000 0.288 219 G C -1.638 173.309 174.900 0.079 0.000 1.334 219 G CA -0.836 44.313 45.100 0.083 0.000 0.978 219 G HN 0.375 nan 8.290 nan 0.000 0.493 220 D N -1.006 119.455 120.400 0.102 0.000 2.181 220 D HA 0.699 5.338 4.640 -0.001 0.000 0.248 220 D C 0.452 176.798 176.300 0.077 0.000 1.020 220 D CA 0.477 54.537 54.000 0.099 0.000 0.891 220 D CB 1.746 42.635 40.800 0.148 0.000 1.187 220 D HN 0.808 nan 8.370 nan 0.000 0.443 221 G N -0.977 107.848 108.800 0.042 0.000 2.355 221 G HA2 0.610 4.569 3.960 -0.001 0.000 0.296 221 G HA3 0.610 4.569 3.960 -0.001 0.000 0.296 221 G C -1.953 173.000 174.900 0.088 0.000 1.507 221 G CA -0.356 44.772 45.100 0.047 0.000 0.823 221 G HN 0.578 nan 8.290 nan 0.000 0.569 222 A N -0.075 122.856 122.820 0.185 0.000 2.455 222 A HA 0.964 5.283 4.320 -0.001 0.000 0.300 222 A C -0.013 177.663 177.584 0.153 0.000 1.040 222 A CA 0.207 52.324 52.037 0.132 0.000 0.697 222 A CB 1.682 20.725 19.000 0.071 0.000 1.265 222 A HN 2.236 nan 8.150 nan 0.000 0.407 223 S N 0.488 116.252 115.700 0.108 0.000 2.566 223 S HA 0.938 5.408 4.470 -0.001 0.000 0.298 223 S C -0.366 174.198 174.600 -0.060 0.000 1.083 223 S CA -0.144 58.054 58.200 -0.003 0.000 0.978 223 S CB 1.935 65.234 63.200 0.166 0.000 1.073 223 S HN 2.275 nan 8.310 nan 0.000 0.491 224 A N 1.745 124.487 122.820 -0.130 0.000 2.488 224 A HA 0.776 5.095 4.320 -0.001 0.000 0.298 224 A C -1.190 176.282 177.584 -0.187 0.000 1.044 224 A CA -0.838 51.116 52.037 -0.139 0.000 0.693 224 A CB 0.916 19.862 19.000 -0.091 0.000 1.272 224 A HN 0.877 nan 8.150 nan 0.000 0.402 225 L N 2.176 123.264 121.223 -0.225 0.000 2.350 225 L HA 0.664 5.003 4.340 -0.001 0.000 0.260 225 L C -0.930 175.786 176.870 -0.256 0.000 1.015 225 L CA -0.932 53.765 54.840 -0.238 0.000 0.821 225 L CB 1.953 43.835 42.059 -0.295 0.000 1.370 225 L HN 0.465 nan 8.230 nan 0.000 0.416 226 I N 2.421 122.813 120.570 -0.296 0.000 2.389 226 I HA 0.446 4.616 4.170 -0.001 0.000 0.288 226 I C -0.445 175.470 176.117 -0.337 0.000 0.999 226 I CA -0.462 60.567 61.300 -0.451 0.000 1.129 226 I CB 1.887 39.404 38.000 -0.806 0.000 1.288 226 I HN 0.199 nan 8.210 nan 0.000 0.444 227 V N 5.224 124.968 119.914 -0.283 0.000 2.540 227 V HA 0.948 5.067 4.120 -0.001 0.000 0.302 227 V C 0.291 176.292 176.094 -0.156 0.000 1.035 227 V CA -0.422 61.769 62.300 -0.182 0.000 0.873 227 V CB 1.926 33.660 31.823 -0.148 0.000 0.992 227 V HN 0.953 nan 8.190 nan 0.000 0.428 228 G N 2.322 111.067 108.800 -0.091 0.000 2.673 228 G HA2 0.744 4.703 3.960 -0.001 0.000 0.292 228 G HA3 0.744 4.703 3.960 -0.001 0.000 0.292 228 G C -1.135 173.763 174.900 -0.002 0.000 1.450 228 G CA -0.021 45.051 45.100 -0.047 0.000 0.837 228 G HN 1.028 nan 8.290 nan 0.000 0.505 229 A N 0.318 123.141 122.820 0.004 0.000 2.269 229 A HA 0.755 5.075 4.320 -0.001 0.000 0.319 229 A C 0.003 177.604 177.584 0.028 0.000 1.110 229 A CA 0.039 52.089 52.037 0.021 0.000 0.847 229 A CB 0.398 19.397 19.000 -0.001 0.000 1.161 229 A HN 1.220 nan 8.150 nan 0.000 0.497 230 D N -0.293 120.127 120.400 0.032 0.000 2.746 230 D HA -0.097 4.542 4.640 -0.001 0.000 0.241 230 D C -2.240 174.086 176.300 0.043 0.000 1.140 230 D CA 1.063 55.081 54.000 0.030 0.000 0.707 230 D CB -1.783 39.027 40.800 0.016 0.000 1.034 230 D HN 0.479 nan 8.370 nan 0.000 0.423 231 P HA 0.078 nan 4.420 nan 0.000 0.268 231 P C 0.728 178.057 177.300 0.048 0.000 1.204 231 P CA -0.233 62.906 63.100 0.065 0.000 0.768 231 P CB 0.731 32.467 31.700 0.059 0.000 0.842 232 I N 5.060 125.661 120.570 0.052 0.000 2.505 232 I HA 0.057 4.226 4.170 -0.001 0.000 0.287 232 I C -1.841 174.284 176.117 0.014 0.000 1.104 232 I CA -1.888 59.427 61.300 0.025 0.000 1.387 232 I CB -0.146 37.863 38.000 0.014 0.000 1.404 232 I HN 0.132 nan 8.210 nan 0.000 0.528 233 P HA -0.041 nan 4.420 nan 0.000 0.264 233 P C -0.202 177.093 177.300 -0.008 0.000 1.193 233 P CA 0.246 63.347 63.100 0.001 0.000 0.763 233 P CB 0.376 32.076 31.700 -0.000 0.000 0.810 234 Q N 0.215 120.009 119.800 -0.010 0.000 2.406 234 Q HA -0.163 4.177 4.340 -0.001 0.000 0.236 234 Q C 0.567 176.552 176.000 -0.025 0.000 0.799 234 Q CA 0.993 56.786 55.803 -0.017 0.000 1.286 234 Q CB -2.320 26.407 28.738 -0.018 0.000 1.615 234 Q HN 0.350 nan 8.270 nan 0.000 0.621 235 V N -1.510 118.390 119.914 -0.024 0.000 3.102 235 V HA 0.126 4.245 4.120 -0.001 0.000 0.225 235 V C 0.689 176.762 176.094 -0.036 0.000 1.301 235 V CA 0.871 63.145 62.300 -0.044 0.000 1.308 235 V CB 0.572 32.363 31.823 -0.053 0.000 1.129 235 V HN 0.138 nan 8.190 nan 0.000 0.502 236 E N 0.569 120.773 120.200 0.007 0.000 2.222 236 E HA 0.692 5.041 4.350 -0.001 0.000 0.267 236 E C -0.462 176.170 176.600 0.053 0.000 0.963 236 E CA -0.315 56.125 56.400 0.067 0.000 0.837 236 E CB 1.647 31.438 29.700 0.151 0.000 1.183 236 E HN 0.309 nan 8.360 nan 0.000 0.403 237 K N 0.600 121.039 120.400 0.066 0.000 2.507 237 K HA 0.695 5.014 4.320 -0.001 0.000 0.252 237 K C -0.816 175.788 176.600 0.007 0.000 0.943 237 K CA -0.562 55.736 56.287 0.019 0.000 0.808 237 K CB 1.722 34.219 32.500 -0.004 0.000 1.142 237 K HN 0.592 nan 8.250 nan 0.000 0.426 238 A N 0.427 123.235 122.820 -0.020 0.000 2.304 238 A HA 0.598 4.918 4.320 -0.001 0.000 0.301 238 A C 1.219 178.721 177.584 -0.138 0.000 1.132 238 A CA 0.061 52.071 52.037 -0.045 0.000 0.819 238 A CB 0.068 19.057 19.000 -0.018 0.000 1.094 238 A HN 1.662 nan 8.150 nan 0.000 0.492 239 C N -1.125 118.045 119.300 -0.215 0.000 3.270 239 C HA 0.727 5.186 4.460 -0.001 0.000 0.369 239 C C -0.023 174.409 174.990 -0.931 0.000 1.326 239 C CA -0.539 58.149 59.018 -0.549 0.000 1.846 239 C CB -1.414 25.985 27.740 -0.569 0.000 2.534 239 C HN 0.532 nan 8.230 nan 0.000 0.649 240 F N 0.824 120.750 119.950 -0.040 0.000 2.654 240 F HA 0.554 5.080 4.527 -0.001 0.000 0.308 240 F C -0.530 175.259 175.800 -0.019 0.000 1.108 240 F CA -0.604 57.382 58.000 -0.023 0.000 0.957 240 F CB 1.165 40.164 39.000 -0.001 0.000 1.309 240 F HN -0.029 nan 8.300 nan 0.000 0.446 241 E N 2.215 122.521 120.200 0.177 0.000 2.187 241 E HA 0.528 4.877 4.350 -0.001 0.000 0.268 241 E C -1.066 175.539 176.600 0.009 0.000 0.896 241 E CA -0.682 55.753 56.400 0.058 0.000 0.766 241 E CB 2.607 32.284 29.700 -0.039 0.000 1.142 241 E HN 0.431 nan 8.360 nan 0.000 0.408 242 I N 3.847 124.430 120.570 0.023 0.000 2.281 242 I HA 0.029 4.199 4.170 -0.001 0.000 0.293 242 I C 1.013 177.128 176.117 -0.003 0.000 1.085 242 I CA -0.139 61.161 61.300 0.001 0.000 1.257 242 I CB 0.567 38.577 38.000 0.016 0.000 1.430 242 I HN 0.428 nan 8.210 nan 0.000 0.489 243 V N 5.746 125.591 119.914 -0.115 0.000 2.379 243 V HA -0.004 4.115 4.120 -0.001 0.000 0.243 243 V C 0.192 176.425 176.094 0.231 0.000 1.035 243 V CA 0.852 63.057 62.300 -0.158 0.000 1.035 243 V CB -0.149 31.469 31.823 -0.341 0.000 0.673 243 V HN 0.800 nan 8.190 nan 0.000 0.457 244 W N -0.287 120.988 121.300 -0.042 0.000 3.296 244 W HA 0.544 5.203 4.660 -0.001 0.000 0.314 244 W C -0.839 175.624 176.519 -0.093 0.000 1.238 244 W CA -0.056 57.283 57.345 -0.011 0.000 1.193 244 W CB 1.642 31.128 29.460 0.043 0.000 1.383 244 W HN 0.031 nan 8.180 nan 0.000 0.545 245 T N 1.345 115.448 114.554 -0.752 0.000 2.883 245 T HA 0.924 5.274 4.350 -0.001 0.000 0.301 245 T C -1.023 172.959 174.700 -1.196 0.000 1.158 245 T CA -0.413 61.258 62.100 -0.715 0.000 1.007 245 T CB 1.615 70.251 68.868 -0.388 0.000 1.186 245 T HN 1.346 nan 8.240 nan 0.000 0.499 246 A N 0.880 123.272 122.820 -0.713 0.000 2.612 246 A HA 0.833 5.153 4.320 -0.001 0.000 0.293 246 A C -1.473 175.968 177.584 -0.238 0.000 1.075 246 A CA -0.836 50.887 52.037 -0.523 0.000 0.680 246 A CB 2.026 20.770 19.000 -0.426 0.000 1.279 246 A HN 1.032 nan 8.150 nan 0.000 0.411 247 Q N 0.306 120.005 119.800 -0.169 0.000 2.315 247 Q HA 0.667 5.006 4.340 -0.001 0.000 0.273 247 Q C -1.465 174.477 176.000 -0.097 0.000 1.053 247 Q CA -0.295 55.429 55.803 -0.131 0.000 0.817 247 Q CB 2.400 31.041 28.738 -0.162 0.000 1.326 247 Q HN 0.970 nan 8.270 nan 0.000 0.423 248 T N 1.178 115.685 114.554 -0.078 0.000 2.843 248 T HA 0.632 4.981 4.350 -0.001 0.000 0.302 248 T C -1.713 172.944 174.700 -0.071 0.000 1.232 248 T CA -0.346 61.722 62.100 -0.054 0.000 1.009 248 T CB 1.766 70.634 68.868 -0.001 0.000 1.254 248 T HN 0.327 nan 8.240 nan 0.000 0.504 249 V N 3.430 123.310 119.914 -0.055 0.000 2.487 249 V HA 0.533 4.652 4.120 -0.001 0.000 0.298 249 V C 0.240 176.317 176.094 -0.028 0.000 1.028 249 V CA -0.840 61.428 62.300 -0.054 0.000 0.860 249 V CB 1.573 33.364 31.823 -0.055 0.000 0.991 249 V HN 0.838 nan 8.190 nan 0.000 0.427 250 V N 4.350 124.249 119.914 -0.025 0.000 2.530 250 V HA 0.497 4.616 4.120 -0.001 0.000 0.282 250 V C -1.875 174.211 176.094 -0.014 0.000 1.048 250 V CA -1.703 60.586 62.300 -0.019 0.000 0.997 250 V CB 0.664 32.469 31.823 -0.030 0.000 0.987 250 V HN 0.755 nan 8.190 nan 0.000 0.477 251 P HA 0.195 nan 4.420 nan 0.000 0.269 251 P C 0.384 177.683 177.300 -0.003 0.000 1.209 251 P CA 1.267 64.364 63.100 -0.005 0.000 0.776 251 P CB 0.186 31.885 31.700 -0.002 0.000 0.876 252 N N 0.245 118.946 118.700 0.001 0.000 2.738 252 N HA -0.171 4.568 4.740 -0.001 0.000 0.249 252 N C 0.377 175.890 175.510 0.005 0.000 1.047 252 N CA 1.017 54.069 53.050 0.004 0.000 0.707 252 N CB -2.783 35.706 38.487 0.003 0.000 0.937 252 N HN 0.694 nan 8.380 nan 0.000 0.545 253 S N -4.239 111.465 115.700 0.007 0.000 3.009 253 S HA 0.548 5.017 4.470 -0.001 0.000 0.254 253 S C 1.466 176.080 174.600 0.024 0.000 1.004 253 S CA 1.580 59.787 58.200 0.012 0.000 1.119 253 S CB 0.155 63.357 63.200 0.004 0.000 1.075 253 S HN 1.614 nan 8.310 nan 0.000 0.618 254 E N 2.368 122.581 120.200 0.022 0.000 2.113 254 E HA -0.128 4.221 4.350 -0.001 0.000 0.210 254 E C 1.823 178.449 176.600 0.043 0.000 1.040 254 E CA 1.961 58.379 56.400 0.029 0.000 0.847 254 E CB -1.710 28.005 29.700 0.024 0.000 0.755 254 E HN 0.809 nan 8.360 nan 0.000 0.459 255 G N -1.004 107.822 108.800 0.043 0.000 3.042 255 G HA2 0.345 4.304 3.960 -0.001 0.000 0.212 255 G HA3 0.345 4.304 3.960 -0.001 0.000 0.212 255 G C 1.690 176.631 174.900 0.068 0.000 1.166 255 G CA 1.122 46.255 45.100 0.056 0.000 0.767 255 G HN 0.840 nan 8.290 nan 0.000 0.546 256 A N 0.534 123.391 122.820 0.061 0.000 1.892 256 A HA 0.122 4.441 4.320 -0.001 0.000 0.218 256 A C 1.008 178.651 177.584 0.100 0.000 1.188 256 A CA 0.809 52.887 52.037 0.067 0.000 0.631 256 A CB -0.131 18.897 19.000 0.046 0.000 0.822 256 A HN 0.350 nan 8.150 nan 0.000 0.447 257 I N -1.781 118.855 120.570 0.110 0.000 2.512 257 I HA 0.596 4.765 4.170 -0.001 0.000 0.287 257 I C 0.092 176.292 176.117 0.139 0.000 1.069 257 I CA -0.306 61.081 61.300 0.144 0.000 1.056 257 I CB 2.141 40.230 38.000 0.148 0.000 1.229 257 I HN 0.288 nan 8.210 nan 0.000 0.429 258 G N 3.240 112.139 108.800 0.165 0.000 2.608 258 G HA2 0.794 4.753 3.960 -0.001 0.000 0.291 258 G HA3 0.794 4.753 3.960 -0.001 0.000 0.291 258 G C -1.508 173.500 174.900 0.180 0.000 1.425 258 G CA -0.627 44.558 45.100 0.143 0.000 0.787 258 G HN 0.832 nan 8.290 nan 0.000 0.484 259 G N -0.802 108.080 108.800 0.138 0.000 2.677 259 G HA2 0.682 4.641 3.960 -0.001 0.000 0.291 259 G HA3 0.682 4.641 3.960 -0.001 0.000 0.291 259 G C -1.709 173.247 174.900 0.094 0.000 1.435 259 G CA -0.741 44.450 45.100 0.152 0.000 0.826 259 G HN 0.545 nan 8.290 nan 0.000 0.491 260 K N 0.292 120.740 120.400 0.081 0.000 2.513 260 K HA 0.481 4.800 4.320 -0.001 0.000 0.251 260 K C -1.156 175.466 176.600 0.038 0.000 0.939 260 K CA -0.791 55.524 56.287 0.047 0.000 0.793 260 K CB 3.180 35.696 32.500 0.027 0.000 1.241 260 K HN 0.263 nan 8.250 nan 0.000 0.431 261 V N 4.905 124.837 119.914 0.030 0.000 2.372 261 V HA 0.304 4.423 4.120 -0.001 0.000 0.261 261 V C 0.195 176.293 176.094 0.007 0.000 1.055 261 V CA -0.253 62.060 62.300 0.022 0.000 0.930 261 V CB 0.174 32.009 31.823 0.019 0.000 1.031 261 V HN 0.620 nan 8.190 nan 0.000 0.479 262 R N 2.971 123.470 120.500 -0.002 0.000 3.045 262 R HA 0.456 4.795 4.340 -0.001 0.000 0.245 262 R C 0.889 177.178 176.300 -0.018 0.000 1.333 262 R CA -0.865 55.226 56.100 -0.014 0.000 1.036 262 R CB 0.730 31.013 30.300 -0.028 0.000 1.340 262 R HN 0.547 nan 8.270 nan 0.000 0.488 263 E N 0.661 120.846 120.200 -0.025 0.000 2.333 263 E HA -0.099 4.250 4.350 -0.001 0.000 0.198 263 E C 1.232 177.813 176.600 -0.031 0.000 1.007 263 E CA 1.155 57.541 56.400 -0.023 0.000 0.845 263 E CB 0.134 29.819 29.700 -0.024 0.000 0.766 263 E HN 0.331 nan 8.360 nan 0.000 0.507 264 V N -3.181 116.703 119.914 -0.050 0.000 3.342 264 V HA 0.467 4.586 4.120 -0.001 0.000 0.322 264 V C 0.716 176.781 176.094 -0.047 0.000 1.370 264 V CA 0.095 62.352 62.300 -0.070 0.000 1.170 264 V CB -0.570 31.168 31.823 -0.141 0.000 1.101 264 V HN 0.234 nan 8.190 nan 0.000 0.442 265 G N 0.886 109.677 108.800 -0.015 0.000 2.545 265 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.216 265 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.216 265 G C -0.837 174.077 174.900 0.024 0.000 1.314 265 G CA -0.207 44.904 45.100 0.017 0.000 0.906 265 G HN 0.988 nan 8.290 nan 0.000 0.563 266 L N 1.937 123.200 121.223 0.066 0.000 2.261 266 L HA 0.657 4.996 4.340 -0.001 0.000 0.289 266 L C 1.253 178.202 176.870 0.133 0.000 1.059 266 L CA 0.573 55.471 54.840 0.097 0.000 0.816 266 L CB 0.458 42.591 42.059 0.123 0.000 1.191 266 L HN 1.226 nan 8.230 nan 0.000 0.431 267 T N 2.251 116.850 114.554 0.074 0.000 2.907 267 T HA 0.724 5.073 4.350 -0.001 0.000 0.284 267 T C -0.333 174.451 174.700 0.140 0.000 1.004 267 T CA -0.571 61.535 62.100 0.011 0.000 1.063 267 T CB 1.141 69.954 68.868 -0.092 0.000 0.992 267 T HN 0.450 nan 8.240 nan 0.000 0.483 268 F N -1.888 118.122 119.950 0.100 0.000 2.599 268 F HA 0.845 5.371 4.527 -0.001 0.000 0.311 268 F C -0.590 175.289 175.800 0.132 0.000 1.076 268 F CA -1.430 56.645 58.000 0.126 0.000 0.937 268 F CB 1.029 40.143 39.000 0.189 0.000 1.282 268 F HN 0.831 nan 8.300 nan 0.000 0.460 269 Q N 1.257 121.263 119.800 0.342 0.000 2.340 269 Q HA 0.880 5.219 4.340 -0.001 0.000 0.268 269 Q C -1.900 174.287 176.000 0.311 0.000 1.031 269 Q CA -0.482 55.461 55.803 0.234 0.000 0.804 269 Q CB 1.478 30.296 28.738 0.135 0.000 1.286 269 Q HN 2.216 nan 8.270 nan 0.000 0.448 270 L N 0.253 121.645 121.223 0.282 0.000 2.471 270 L HA 0.991 5.330 4.340 -0.001 0.000 0.263 270 L C 0.334 177.298 176.870 0.156 0.000 0.985 270 L CA -0.610 54.377 54.840 0.244 0.000 0.868 270 L CB 0.055 42.300 42.059 0.309 0.000 1.203 270 L HN 1.295 nan 8.230 nan 0.000 0.429 271 K N 0.719 121.188 120.400 0.116 0.000 2.258 271 K HA 0.612 4.932 4.320 -0.001 0.000 0.264 271 K C 1.491 178.131 176.600 0.067 0.000 1.007 271 K CA 0.193 56.528 56.287 0.079 0.000 0.941 271 K CB 0.690 33.226 32.500 0.061 0.000 0.966 271 K HN 1.920 nan 8.250 nan 0.000 0.480 272 G N -0.360 108.471 108.800 0.051 0.000 2.598 272 G HA2 0.190 4.150 3.960 -0.001 0.000 0.215 272 G HA3 0.190 4.150 3.960 -0.001 0.000 0.215 272 G C 1.441 176.356 174.900 0.024 0.000 1.131 272 G CA 1.106 46.229 45.100 0.039 0.000 0.785 272 G HN 1.086 nan 8.290 nan 0.000 0.539 273 A N 0.060 122.892 122.820 0.021 0.000 2.208 273 A HA 0.352 4.671 4.320 -0.001 0.000 0.209 273 A C 2.348 179.929 177.584 -0.006 0.000 1.161 273 A CA 0.696 52.737 52.037 0.007 0.000 0.782 273 A CB -0.094 18.911 19.000 0.007 0.000 0.816 273 A HN 0.164 nan 8.150 nan 0.000 0.477 274 V N 0.963 120.880 119.914 0.005 0.000 2.252 274 V HA -0.226 3.893 4.120 -0.001 0.000 0.249 274 V C 0.009 176.070 176.094 -0.055 0.000 1.056 274 V CA 2.792 65.085 62.300 -0.013 0.000 1.022 274 V CB -1.540 30.297 31.823 0.025 0.000 0.641 274 V HN 0.385 nan 8.190 nan 0.000 0.445 275 P HA -0.131 nan 4.420 nan 0.000 0.215 275 P C 1.384 178.639 177.300 -0.075 0.000 1.157 275 P CA 2.349 65.414 63.100 -0.058 0.000 0.874 275 P CB -0.270 31.415 31.700 -0.026 0.000 0.790 276 D N -0.452 119.918 120.400 -0.051 0.000 2.117 276 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 276 D C 1.996 178.256 176.300 -0.066 0.000 0.982 276 D CA 1.069 55.040 54.000 -0.049 0.000 0.828 276 D CB -1.294 39.490 40.800 -0.028 0.000 0.967 276 D HN 0.085 nan 8.370 nan 0.000 0.464 277 L N -0.218 120.963 121.223 -0.070 0.000 2.012 277 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 277 L C 2.916 179.705 176.870 -0.134 0.000 1.073 277 L CA 1.120 55.912 54.840 -0.080 0.000 0.748 277 L CB -0.417 41.603 42.059 -0.065 0.000 0.891 277 L HN 0.318 nan 8.230 nan 0.000 0.431 278 I N -0.308 120.135 120.570 -0.212 0.000 2.113 278 I HA -0.302 3.867 4.170 -0.001 0.000 0.238 278 I C 2.802 178.759 176.117 -0.267 0.000 1.070 278 I CA 1.714 62.796 61.300 -0.363 0.000 1.332 278 I CB -0.494 37.128 38.000 -0.630 0.000 1.044 278 I HN 0.346 nan 8.210 nan 0.000 0.402 279 S N 1.419 117.003 115.700 -0.193 0.000 2.419 279 S HA -0.148 4.321 4.470 -0.001 0.000 0.235 279 S C 2.086 176.640 174.600 -0.077 0.000 1.019 279 S CA 0.942 59.071 58.200 -0.119 0.000 0.982 279 S CB -0.580 62.573 63.200 -0.079 0.000 0.789 279 S HN 0.435 nan 8.310 nan 0.000 0.490 280 A N 1.964 124.739 122.820 -0.076 0.000 2.066 280 A HA 0.115 4.434 4.320 -0.001 0.000 0.218 280 A C 1.721 179.285 177.584 -0.034 0.000 1.157 280 A CA 1.272 53.284 52.037 -0.042 0.000 0.670 280 A CB -0.434 18.543 19.000 -0.038 0.000 0.804 280 A HN 0.656 nan 8.150 nan 0.000 0.453 281 N N -1.620 117.045 118.700 -0.059 0.000 2.193 281 N HA 0.221 4.960 4.740 -0.001 0.000 0.210 281 N C 1.144 176.630 175.510 -0.040 0.000 1.215 281 N CA 0.003 53.031 53.050 -0.036 0.000 0.901 281 N CB 0.097 38.561 38.487 -0.039 0.000 1.060 281 N HN 0.411 nan 8.380 nan 0.000 0.508 282 I N 0.893 121.406 120.570 -0.095 0.000 2.361 282 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 282 I C 2.079 178.173 176.117 -0.038 0.000 1.133 282 I CA 1.383 62.599 61.300 -0.141 0.000 1.413 282 I CB 0.239 38.106 38.000 -0.222 0.000 1.073 282 I HN 0.163 nan 8.210 nan 0.000 0.424 283 E N 1.152 121.366 120.200 0.024 0.000 2.077 283 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 283 E C 2.041 178.714 176.600 0.121 0.000 0.989 283 E CA 1.657 58.120 56.400 0.105 0.000 0.800 283 E CB -0.486 29.304 29.700 0.151 0.000 0.746 283 E HN 0.751 nan 8.360 nan 0.000 0.452 284 N N 0.316 119.072 118.700 0.093 0.000 2.188 284 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 284 N C 2.295 177.873 175.510 0.113 0.000 1.018 284 N CA 1.591 54.702 53.050 0.101 0.000 0.858 284 N CB -1.167 37.364 38.487 0.074 0.000 0.989 284 N HN 0.195 nan 8.380 nan 0.000 0.426 285 C N 0.039 119.413 119.300 0.123 0.000 2.425 285 C HA 0.012 4.472 4.460 -0.001 0.000 0.277 285 C C 2.804 177.908 174.990 0.191 0.000 1.280 285 C CA 0.849 59.990 59.018 0.205 0.000 1.744 285 C CB -0.736 27.201 27.740 0.328 0.000 1.989 285 C HN 0.612 nan 8.230 nan 0.000 0.491 286 M N 0.450 120.121 119.600 0.118 0.000 2.132 286 M HA -0.078 4.401 4.480 -0.001 0.000 0.263 286 M C 2.252 178.587 176.300 0.060 0.000 1.065 286 M CA 1.490 56.758 55.300 -0.054 0.000 1.122 286 M CB -1.430 30.766 32.600 -0.674 0.000 1.365 286 M HN 0.267 nan 8.290 nan 0.000 0.411 287 V N 0.836 120.850 119.914 0.167 0.000 2.261 287 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 287 V C 2.899 179.047 176.094 0.090 0.000 1.047 287 V CA 2.562 65.007 62.300 0.241 0.000 1.015 287 V CB -1.795 30.161 31.823 0.221 0.000 0.642 287 V HN 0.618 nan 8.190 nan 0.000 0.446 288 E N -0.249 119.978 120.200 0.045 0.000 2.265 288 E HA -0.068 4.281 4.350 -0.001 0.000 0.196 288 E C 2.032 178.471 176.600 -0.268 0.000 0.996 288 E CA 1.599 57.983 56.400 -0.026 0.000 0.832 288 E CB -0.557 29.192 29.700 0.083 0.000 0.756 288 E HN 0.739 nan 8.360 nan 0.000 0.491 289 A N -1.119 121.495 122.820 -0.344 0.000 1.924 289 A HA 0.437 4.756 4.320 -0.001 0.000 0.211 289 A C 1.757 178.791 177.584 -0.917 0.000 1.198 289 A CA 0.957 52.445 52.037 -0.915 0.000 0.657 289 A CB 0.045 18.666 19.000 -0.631 0.000 0.852 289 A HN 0.416 nan 8.150 nan 0.000 0.454 290 F N -0.015 119.838 119.950 -0.162 0.000 2.721 290 F HA 0.161 4.687 4.527 -0.001 0.000 0.301 290 F C 2.333 178.150 175.800 0.027 0.000 1.096 290 F CA 0.490 58.520 58.000 0.050 0.000 1.308 290 F CB 0.073 39.178 39.000 0.175 0.000 1.086 290 F HN 0.059 nan 8.300 nan 0.000 0.587 291 S N 0.473 116.218 115.700 0.076 0.000 2.370 291 S HA -0.272 4.198 4.470 -0.001 0.000 0.226 291 S C 2.153 176.697 174.600 -0.094 0.000 1.033 291 S CA 1.732 59.952 58.200 0.033 0.000 1.011 291 S CB -0.529 62.670 63.200 -0.002 0.000 0.852 291 S HN 0.615 nan 8.310 nan 0.000 0.457 292 Q N -0.189 119.416 119.800 -0.325 0.000 2.364 292 Q HA -0.050 4.290 4.340 -0.001 0.000 0.209 292 Q C 0.679 176.392 176.000 -0.478 0.000 0.977 292 Q CA 1.238 56.750 55.803 -0.485 0.000 0.885 292 Q CB -0.431 27.830 28.738 -0.795 0.000 0.941 292 Q HN 0.541 nan 8.270 nan 0.000 0.464 293 F N 0.613 120.535 119.950 -0.046 0.000 2.641 293 F HA 0.337 4.863 4.527 -0.001 0.000 0.302 293 F C 0.995 176.825 175.800 0.050 0.000 1.098 293 F CA 0.265 58.273 58.000 0.013 0.000 1.318 293 F CB 0.248 39.286 39.000 0.063 0.000 1.035 293 F HN 0.098 nan 8.300 nan 0.000 0.551 294 K N 1.130 121.621 120.400 0.151 0.000 3.148 294 K HA -0.223 4.097 4.320 -0.001 0.000 0.267 294 K C -0.271 176.407 176.600 0.131 0.000 0.996 294 K CA 1.371 57.724 56.287 0.110 0.000 0.737 294 K CB -3.044 29.502 32.500 0.077 0.000 1.308 294 K HN 0.511 nan 8.250 nan 0.000 0.470 295 I N 0.797 121.489 120.570 0.203 0.000 2.410 295 I HA 0.345 4.514 4.170 -0.001 0.000 0.286 295 I C 1.192 177.405 176.117 0.161 0.000 1.009 295 I CA -0.157 61.243 61.300 0.168 0.000 1.111 295 I CB 2.304 40.420 38.000 0.193 0.000 1.262 295 I HN 0.418 nan 8.210 nan 0.000 0.443 296 S N 1.573 117.209 115.700 -0.106 0.000 2.549 296 S HA 0.113 4.582 4.470 -0.001 0.000 0.225 296 S C 0.336 174.354 174.600 -0.969 0.000 1.039 296 S CA -0.249 57.647 58.200 -0.507 0.000 0.942 296 S CB 0.233 63.251 63.200 -0.304 0.000 0.881 296 S HN 0.588 nan 8.310 nan 0.000 0.503 297 D N 1.277 121.402 120.400 -0.458 0.000 2.441 297 D HA 0.273 4.912 4.640 -0.001 0.000 0.221 297 D C 0.235 176.511 176.300 -0.040 0.000 1.156 297 D CA -0.744 53.051 54.000 -0.343 0.000 0.896 297 D CB -0.016 40.694 40.800 -0.148 0.000 1.028 297 D HN 0.427 nan 8.370 nan 0.000 0.509 298 W N 2.308 123.645 121.300 0.061 0.000 2.359 298 W HA -0.132 4.527 4.660 -0.001 0.000 0.275 298 W C 1.558 178.224 176.519 0.244 0.000 1.217 298 W CA -0.453 56.999 57.345 0.179 0.000 1.196 298 W CB 0.012 29.662 29.460 0.316 0.000 1.129 298 W HN 0.350 nan 8.180 nan 0.000 0.566 299 N N 0.672 119.555 118.700 0.305 0.000 2.461 299 N HA -0.047 4.692 4.740 -0.001 0.000 0.188 299 N C 1.740 177.356 175.510 0.177 0.000 1.134 299 N CA 1.258 54.434 53.050 0.211 0.000 0.878 299 N CB -0.079 38.466 38.487 0.096 0.000 0.972 299 N HN 0.339 nan 8.380 nan 0.000 0.456 300 K N 0.411 120.897 120.400 0.144 0.000 2.444 300 K HA 0.221 4.540 4.320 -0.001 0.000 0.193 300 K C 0.768 177.410 176.600 0.071 0.000 1.024 300 K CA 0.338 56.676 56.287 0.084 0.000 1.077 300 K CB -0.147 32.373 32.500 0.033 0.000 0.833 300 K HN 0.108 nan 8.250 nan 0.000 0.517 301 L N 0.268 121.552 121.223 0.103 0.000 2.319 301 L HA 0.717 5.056 4.340 -0.001 0.000 0.267 301 L C -0.135 176.819 176.870 0.140 0.000 1.011 301 L CA -1.869 52.930 54.840 -0.067 0.000 0.818 301 L CB 1.876 43.666 42.059 -0.448 0.000 1.316 301 L HN 0.392 nan 8.230 nan 0.000 0.432 302 F N -1.337 118.641 119.950 0.048 0.000 2.379 302 F HA 0.671 5.197 4.527 -0.001 0.000 0.332 302 F C -1.021 174.824 175.800 0.074 0.000 1.096 302 F CA -0.979 57.116 58.000 0.159 0.000 1.105 302 F CB 0.511 39.578 39.000 0.112 0.000 1.189 302 F HN 0.190 nan 8.300 nan 0.000 0.515 303 W N 1.677 123.091 121.300 0.191 0.000 2.689 303 W HA 0.721 5.380 4.660 -0.001 0.000 0.340 303 W C -1.552 175.047 176.519 0.133 0.000 1.060 303 W CA -1.147 56.255 57.345 0.095 0.000 1.218 303 W CB 2.164 31.681 29.460 0.096 0.000 1.410 303 W HN 0.401 nan 8.180 nan 0.000 0.528 304 V N 3.470 123.546 119.914 0.270 0.000 2.509 304 V HA 0.439 4.558 4.120 -0.001 0.000 0.289 304 V C -1.003 175.203 176.094 0.186 0.000 1.026 304 V CA -0.906 61.501 62.300 0.178 0.000 0.872 304 V CB 1.304 33.155 31.823 0.047 0.000 1.017 304 V HN 0.304 nan 8.190 nan 0.000 0.436 305 V N 3.170 123.216 119.914 0.219 0.000 2.540 305 V HA 0.412 4.531 4.120 -0.001 0.000 0.302 305 V C -0.145 176.000 176.094 0.085 0.000 1.035 305 V CA -0.963 61.451 62.300 0.191 0.000 0.873 305 V CB 1.941 33.952 31.823 0.313 0.000 0.992 305 V HN 0.977 nan 8.190 nan 0.000 0.428 306 H N 7.624 126.616 119.070 -0.131 0.000 3.107 306 H HA 0.132 4.687 4.556 -0.001 0.000 0.301 306 H C -2.021 173.343 175.328 0.061 0.000 0.981 306 H CA -1.253 54.745 56.048 -0.085 0.000 1.443 306 H CB 1.031 30.694 29.762 -0.167 0.000 1.479 306 H HN 0.383 nan 8.280 nan 0.000 0.564 307 P HA 0.080 nan 4.420 nan 0.000 0.230 307 P C 0.924 177.980 177.300 -0.407 0.000 1.791 307 P CA 0.177 63.114 63.100 -0.272 0.000 1.020 307 P CB 0.057 31.670 31.700 -0.144 0.000 1.977 308 G N 1.462 110.040 108.800 -0.369 0.000 2.446 308 G HA2 0.015 3.974 3.960 -0.001 0.000 0.217 308 G HA3 0.015 3.974 3.960 -0.001 0.000 0.217 308 G C 0.689 175.603 174.900 0.024 0.000 1.168 308 G CA 0.649 45.698 45.100 -0.086 0.000 0.771 308 G HN 0.630 nan 8.290 nan 0.000 0.551 309 G N -2.249 106.562 108.800 0.019 0.000 2.732 309 G HA2 0.429 4.388 3.960 -0.001 0.000 0.296 309 G HA3 0.429 4.388 3.960 -0.001 0.000 0.296 309 G C 0.303 175.208 174.900 0.008 0.000 1.448 309 G CA -0.119 44.991 45.100 0.016 0.000 0.911 309 G HN 0.083 nan 8.290 nan 0.000 0.528 310 R N 0.849 121.346 120.500 -0.005 0.000 2.119 310 R HA -0.194 4.145 4.340 -0.001 0.000 0.246 310 R C 2.682 178.982 176.300 0.001 0.000 1.146 310 R CA 2.485 58.582 56.100 -0.005 0.000 0.962 310 R CB -0.332 29.959 30.300 -0.014 0.000 0.863 310 R HN 0.642 nan 8.270 nan 0.000 0.442 311 A N 0.997 123.818 122.820 0.001 0.000 1.940 311 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 311 A C 2.178 179.761 177.584 -0.002 0.000 1.176 311 A CA 1.520 53.556 52.037 -0.001 0.000 0.631 311 A CB -0.480 18.520 19.000 0.000 0.000 0.814 311 A HN 0.370 nan 8.150 nan 0.000 0.446 312 I N -0.370 120.205 120.570 0.009 0.000 2.226 312 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 312 I C 2.329 178.461 176.117 0.024 0.000 1.100 312 I CA 1.054 62.358 61.300 0.006 0.000 1.374 312 I CB -0.400 37.624 38.000 0.041 0.000 1.057 312 I HN 0.298 nan 8.210 nan 0.000 0.413 313 L N 0.303 121.550 121.223 0.040 0.000 2.046 313 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 313 L C 2.226 179.097 176.870 0.002 0.000 1.077 313 L CA 1.264 56.128 54.840 0.040 0.000 0.747 313 L CB -0.784 41.297 42.059 0.036 0.000 0.896 313 L HN 0.274 nan 8.230 nan 0.000 0.432 314 D N -0.104 120.293 120.400 -0.006 0.000 2.097 314 D HA -0.190 4.450 4.640 -0.001 0.000 0.195 314 D C 2.244 178.529 176.300 -0.025 0.000 0.989 314 D CA 1.029 55.019 54.000 -0.017 0.000 0.827 314 D CB -0.178 40.614 40.800 -0.013 0.000 0.966 314 D HN 0.054 nan 8.370 nan 0.000 0.456 315 R N 0.829 121.315 120.500 -0.024 0.000 2.096 315 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 315 R C 2.125 178.402 176.300 -0.040 0.000 1.127 315 R CA 0.745 56.826 56.100 -0.032 0.000 0.968 315 R CB -0.636 29.640 30.300 -0.039 0.000 0.861 315 R HN 0.053 nan 8.270 nan 0.000 0.440 316 V N 0.247 120.136 119.914 -0.041 0.000 2.323 316 V HA -0.144 3.976 4.120 -0.001 0.000 0.244 316 V C 2.228 178.272 176.094 -0.083 0.000 1.041 316 V CA 1.981 64.251 62.300 -0.051 0.000 1.025 316 V CB -0.497 31.320 31.823 -0.010 0.000 0.656 316 V HN 0.461 nan 8.190 nan 0.000 0.451 317 E N 0.270 120.415 120.200 -0.091 0.000 2.118 317 E HA -0.255 4.094 4.350 -0.001 0.000 0.195 317 E C 2.153 178.704 176.600 -0.081 0.000 0.992 317 E CA 1.544 57.870 56.400 -0.123 0.000 0.804 317 E CB -0.136 29.509 29.700 -0.091 0.000 0.741 317 E HN 0.584 nan 8.360 nan 0.000 0.458 318 A N 0.887 123.678 122.820 -0.048 0.000 1.855 318 A HA -0.091 4.228 4.320 -0.001 0.000 0.213 318 A C 2.379 179.957 177.584 -0.009 0.000 1.195 318 A CA 2.098 54.119 52.037 -0.026 0.000 0.610 318 A CB -0.914 18.074 19.000 -0.020 0.000 0.837 318 A HN 0.309 nan 8.150 nan 0.000 0.444 319 K N 0.027 120.423 120.400 -0.006 0.000 2.103 319 K HA 0.052 4.371 4.320 -0.001 0.000 0.207 319 K C 1.694 178.334 176.600 0.067 0.000 1.048 319 K CA 1.818 58.117 56.287 0.021 0.000 0.930 319 K CB -1.079 31.427 32.500 0.008 0.000 0.716 319 K HN 0.498 nan 8.250 nan 0.000 0.444 320 L N -0.485 120.778 121.223 0.067 0.000 2.607 320 L HA 0.157 4.496 4.340 -0.001 0.000 0.228 320 L C 0.486 177.448 176.870 0.154 0.000 1.123 320 L CA 0.002 54.958 54.840 0.193 0.000 0.890 320 L CB -0.252 41.908 42.059 0.168 0.000 1.103 320 L HN 0.581 nan 8.230 nan 0.000 0.468 321 N N 1.310 120.036 118.700 0.044 0.000 2.696 321 N HA -0.204 4.535 4.740 -0.001 0.000 0.256 321 N C -0.811 174.693 175.510 -0.009 0.000 1.031 321 N CA 0.363 53.420 53.050 0.012 0.000 0.730 321 N CB -1.046 37.453 38.487 0.019 0.000 0.894 321 N HN 0.264 nan 8.380 nan 0.000 0.544 322 L N 0.742 121.919 121.223 -0.077 0.000 2.325 322 L HA 0.377 4.716 4.340 -0.001 0.000 0.279 322 L C 0.693 177.506 176.870 -0.096 0.000 1.054 322 L CA -1.119 53.639 54.840 -0.137 0.000 0.804 322 L CB 0.865 42.704 42.059 -0.366 0.000 1.200 322 L HN 0.383 nan 8.230 nan 0.000 0.436 323 D N 2.127 122.490 120.400 -0.061 0.000 2.368 323 D HA 0.089 4.728 4.640 -0.001 0.000 0.240 323 D C -2.035 174.241 176.300 -0.041 0.000 1.169 323 D CA -1.719 52.260 54.000 -0.035 0.000 0.906 323 D CB 0.370 41.165 40.800 -0.008 0.000 1.187 323 D HN 0.195 nan 8.370 nan 0.000 0.435 324 P HA -0.156 nan 4.420 nan 0.000 0.224 324 P C 1.083 178.382 177.300 -0.002 0.000 1.142 324 P CA 1.699 64.790 63.100 -0.016 0.000 0.778 324 P CB -0.065 31.631 31.700 -0.007 0.000 0.764 325 T N -4.816 109.742 114.554 0.007 0.000 3.054 325 T HA 0.068 4.417 4.350 -0.001 0.000 0.259 325 T C 1.704 176.433 174.700 0.049 0.000 1.092 325 T CA 0.319 62.436 62.100 0.030 0.000 1.121 325 T CB -0.329 68.563 68.868 0.039 0.000 0.912 325 T HN -0.091 nan 8.240 nan 0.000 0.489 326 K N 1.708 122.120 120.400 0.019 0.000 2.063 326 K HA 0.123 4.443 4.320 -0.001 0.000 0.208 326 K C 1.839 178.483 176.600 0.073 0.000 1.048 326 K CA 0.977 57.282 56.287 0.031 0.000 0.928 326 K CB -0.604 31.782 32.500 -0.190 0.000 0.713 326 K HN 0.444 nan 8.250 nan 0.000 0.442 327 L N 0.916 122.152 121.223 0.022 0.000 2.653 327 L HA 0.178 4.517 4.340 -0.001 0.000 0.231 327 L C 1.795 178.718 176.870 0.089 0.000 1.153 327 L CA -0.253 54.627 54.840 0.067 0.000 0.933 327 L CB -0.196 41.876 42.059 0.021 0.000 1.175 327 L HN 0.019 nan 8.230 nan 0.000 0.473 328 I N 1.067 121.688 120.570 0.086 0.000 2.127 328 I HA -0.218 3.951 4.170 -0.001 0.000 0.241 328 I C -0.190 176.007 176.117 0.133 0.000 1.075 328 I CA 1.681 63.034 61.300 0.089 0.000 1.334 328 I CB -1.293 36.744 38.000 0.062 0.000 1.040 328 I HN 0.251 nan 8.210 nan 0.000 0.405 329 P HA -0.130 nan 4.420 nan 0.000 0.215 329 P C 1.676 179.105 177.300 0.214 0.000 1.153 329 P CA 1.613 64.824 63.100 0.185 0.000 0.853 329 P CB -0.099 31.705 31.700 0.174 0.000 0.788 330 T N -0.508 114.152 114.554 0.176 0.000 2.674 330 T HA -0.142 4.207 4.350 -0.001 0.000 0.265 330 T C 1.794 176.569 174.700 0.124 0.000 1.039 330 T CA 1.333 63.521 62.100 0.147 0.000 1.150 330 T CB -0.591 68.359 68.868 0.137 0.000 0.864 330 T HN 0.144 nan 8.240 nan 0.000 0.427 331 R N -0.230 120.339 120.500 0.116 0.000 2.152 331 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 331 R C 2.389 178.756 176.300 0.113 0.000 1.117 331 R CA 1.304 57.457 56.100 0.088 0.000 0.981 331 R CB -0.358 29.985 30.300 0.072 0.000 0.870 331 R HN 0.516 nan 8.270 nan 0.000 0.451 332 H N 0.536 119.648 119.070 0.071 0.000 2.326 332 H HA -0.049 4.506 4.556 -0.001 0.000 0.301 332 H C 1.833 177.229 175.328 0.114 0.000 1.081 332 H CA 1.658 57.753 56.048 0.078 0.000 1.334 332 H CB -0.090 29.729 29.762 0.095 0.000 1.385 332 H HN -0.105 nan 8.280 nan 0.000 0.504 333 V N 0.787 120.769 119.914 0.113 0.000 2.343 333 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 333 V C 2.705 178.863 176.094 0.107 0.000 1.051 333 V CA 2.109 64.516 62.300 0.179 0.000 1.036 333 V CB -0.662 31.295 31.823 0.224 0.000 0.654 333 V HN 0.548 nan 8.190 nan 0.000 0.451 334 M N -0.367 119.255 119.600 0.037 0.000 2.213 334 M HA -0.170 4.309 4.480 -0.001 0.000 0.263 334 M C 2.316 178.587 176.300 -0.049 0.000 1.062 334 M CA 2.108 57.403 55.300 -0.008 0.000 1.105 334 M CB -0.151 32.439 32.600 -0.018 0.000 1.385 334 M HN 0.403 nan 8.290 nan 0.000 0.417 335 S N 0.226 115.880 115.700 -0.077 0.000 2.387 335 S HA -0.111 4.358 4.470 -0.001 0.000 0.226 335 S C 1.893 176.372 174.600 -0.201 0.000 1.026 335 S CA 1.803 59.933 58.200 -0.117 0.000 0.972 335 S CB -0.196 62.950 63.200 -0.090 0.000 0.814 335 S HN 0.713 nan 8.310 nan 0.000 0.477 336 E N -1.000 119.008 120.200 -0.321 0.000 2.400 336 E HA 0.197 4.546 4.350 -0.001 0.000 0.195 336 E C 1.151 177.372 176.600 -0.630 0.000 1.012 336 E CA 0.381 56.464 56.400 -0.527 0.000 0.875 336 E CB -0.449 28.793 29.700 -0.764 0.000 0.859 336 E HN 0.877 nan 8.360 nan 0.000 0.498 337 Y N -1.451 118.806 120.300 -0.073 0.000 2.441 337 Y HA 0.448 4.997 4.550 -0.001 0.000 0.266 337 Y C 1.589 177.426 175.900 -0.105 0.000 1.093 337 Y CA -0.054 58.011 58.100 -0.058 0.000 1.246 337 Y CB 1.261 39.603 38.460 -0.196 0.000 1.262 337 Y HN 0.490 nan 8.280 nan 0.000 0.518 338 G N 1.477 110.285 108.800 0.014 0.000 2.693 338 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.226 338 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.226 338 G C -0.559 174.337 174.900 -0.007 0.000 1.354 338 G CA -0.347 44.743 45.100 -0.017 0.000 0.873 338 G HN 0.262 nan 8.290 nan 0.000 0.562 339 N N 0.755 119.475 118.700 0.035 0.000 2.415 339 N HA 0.338 5.077 4.740 -0.001 0.000 0.250 339 N C 1.202 176.740 175.510 0.047 0.000 1.127 339 N CA -0.088 52.997 53.050 0.057 0.000 0.945 339 N CB 0.010 38.620 38.487 0.205 0.000 1.196 339 N HN 0.476 nan 8.380 nan 0.000 0.499 340 M N 1.940 121.508 119.600 -0.054 0.000 2.551 340 M HA 0.036 4.515 4.480 -0.001 0.000 0.252 340 M C 1.037 177.277 176.300 -0.100 0.000 1.219 340 M CA -0.205 55.032 55.300 -0.104 0.000 0.978 340 M CB -0.327 32.119 32.600 -0.256 0.000 1.533 340 M HN 0.622 nan 8.290 nan 0.000 0.474 341 S N 0.873 116.547 115.700 -0.043 0.000 3.949 341 S HA -0.309 4.160 4.470 -0.001 0.000 0.626 341 S C 1.484 176.005 174.600 -0.132 0.000 2.168 341 S CA 1.997 60.144 58.200 -0.089 0.000 4.124 341 S CB -1.367 61.692 63.200 -0.235 0.000 0.220 341 S HN 0.723 nan 8.310 nan 0.000 0.750 342 S N 1.822 117.379 115.700 -0.238 0.000 2.402 342 S HA -0.055 4.414 4.470 -0.001 0.000 0.233 342 S C 2.049 176.495 174.600 -0.257 0.000 1.030 342 S CA 2.309 60.344 58.200 -0.274 0.000 1.003 342 S CB -1.217 61.824 63.200 -0.265 0.000 0.813 342 S HN 1.725 nan 8.310 nan 0.000 0.477 343 A N 0.627 123.356 122.820 -0.151 0.000 2.067 343 A HA 0.023 4.343 4.320 -0.001 0.000 0.219 343 A C 2.435 180.010 177.584 -0.015 0.000 1.158 343 A CA 1.128 53.142 52.037 -0.038 0.000 0.661 343 A CB -1.528 17.518 19.000 0.077 0.000 0.801 343 A HN 0.722 nan 8.150 nan 0.000 0.452 344 C N -0.677 118.563 119.300 -0.099 0.000 2.367 344 C HA -0.197 4.262 4.460 -0.001 0.000 0.276 344 C C 2.807 177.806 174.990 0.014 0.000 1.195 344 C CA 1.602 60.582 59.018 -0.063 0.000 1.756 344 C CB -1.577 26.170 27.740 0.011 0.000 2.046 344 C HN 0.713 nan 8.230 nan 0.000 0.453 345 V N -0.469 119.394 119.914 -0.084 0.000 2.568 345 V HA -0.233 3.887 4.120 -0.001 0.000 0.253 345 V C 2.210 178.302 176.094 -0.004 0.000 1.072 345 V CA 2.452 64.705 62.300 -0.078 0.000 1.084 345 V CB -1.187 30.541 31.823 -0.159 0.000 0.676 345 V HN 0.605 nan 8.190 nan 0.000 0.469 346 H N -0.779 118.334 119.070 0.072 0.000 2.436 346 H HA 0.132 4.688 4.556 -0.001 0.000 0.294 346 H C 2.071 177.428 175.328 0.049 0.000 1.048 346 H CA 1.416 57.481 56.048 0.027 0.000 1.353 346 H CB -0.530 29.227 29.762 -0.008 0.000 1.414 346 H HN 0.523 nan 8.280 nan 0.000 0.536 347 F N 0.802 120.761 119.950 0.014 0.000 2.186 347 F HA -0.083 4.443 4.527 -0.001 0.000 0.299 347 F C 2.499 178.318 175.800 0.031 0.000 1.090 347 F CA 0.747 58.723 58.000 -0.040 0.000 1.307 347 F CB -0.481 38.420 39.000 -0.164 0.000 1.019 347 F HN 0.035 nan 8.300 nan 0.000 0.489 348 I N -0.687 120.027 120.570 0.240 0.000 2.315 348 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 348 I C 2.267 178.464 176.117 0.134 0.000 1.117 348 I CA 1.062 62.472 61.300 0.183 0.000 1.404 348 I CB -0.519 37.568 38.000 0.145 0.000 1.071 348 I HN 0.103 nan 8.210 nan 0.000 0.419 349 L N 0.319 121.593 121.223 0.084 0.000 2.046 349 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 349 L C 2.297 179.261 176.870 0.157 0.000 1.077 349 L CA 1.349 56.195 54.840 0.011 0.000 0.747 349 L CB -0.570 41.439 42.059 -0.083 0.000 0.896 349 L HN 0.278 nan 8.230 nan 0.000 0.432 350 D N -0.385 120.086 120.400 0.118 0.000 2.117 350 D HA -0.246 4.393 4.640 -0.001 0.000 0.197 350 D C 2.152 178.519 176.300 0.111 0.000 0.987 350 D CA 1.165 55.218 54.000 0.089 0.000 0.829 350 D CB 0.127 40.913 40.800 -0.023 0.000 0.961 350 D HN 0.125 nan 8.370 nan 0.000 0.460 351 Q N -0.224 119.662 119.800 0.143 0.000 2.119 351 Q HA -0.064 4.275 4.340 -0.001 0.000 0.201 351 Q C 1.957 178.032 176.000 0.126 0.000 0.972 351 Q CA 1.852 57.751 55.803 0.161 0.000 0.847 351 Q CB -0.642 28.245 28.738 0.249 0.000 0.903 351 Q HN 0.205 nan 8.270 nan 0.000 0.433 352 T N 0.840 115.480 114.554 0.143 0.000 2.708 352 T HA -0.193 4.156 4.350 -0.001 0.000 0.266 352 T C 1.615 176.378 174.700 0.105 0.000 1.037 352 T CA 1.832 64.010 62.100 0.130 0.000 1.146 352 T CB -0.263 68.691 68.868 0.144 0.000 0.865 352 T HN 0.593 nan 8.240 nan 0.000 0.435 353 R N 1.504 122.097 120.500 0.153 0.000 2.115 353 R HA 0.149 4.488 4.340 -0.001 0.000 0.226 353 R C 2.502 178.794 176.300 -0.013 0.000 1.100 353 R CA 1.470 57.578 56.100 0.013 0.000 0.980 353 R CB -0.610 29.654 30.300 -0.060 0.000 0.875 353 R HN 0.352 nan 8.270 nan 0.000 0.445 354 K N 1.481 121.895 120.400 0.025 0.000 2.026 354 K HA 0.093 4.412 4.320 -0.001 0.000 0.208 354 K C 2.337 178.939 176.600 0.003 0.000 1.048 354 K CA 1.496 57.791 56.287 0.013 0.000 0.929 354 K CB -1.057 31.465 32.500 0.037 0.000 0.713 354 K HN 0.463 nan 8.250 nan 0.000 0.439 355 A N 0.900 123.727 122.820 0.011 0.000 1.930 355 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 355 A C 2.649 180.226 177.584 -0.011 0.000 1.175 355 A CA 2.101 54.137 52.037 -0.003 0.000 0.627 355 A CB -0.504 18.497 19.000 0.001 0.000 0.815 355 A HN 0.471 nan 8.150 nan 0.000 0.443 356 S N -0.062 115.627 115.700 -0.018 0.000 2.368 356 S HA -0.072 4.397 4.470 -0.001 0.000 0.224 356 S C 1.840 176.413 174.600 -0.045 0.000 1.029 356 S CA 1.401 59.578 58.200 -0.038 0.000 0.988 356 S CB -0.429 62.728 63.200 -0.072 0.000 0.838 356 S HN 0.509 nan 8.310 nan 0.000 0.462 357 L N 1.302 122.495 121.223 -0.050 0.000 2.005 357 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 357 L C 2.798 179.649 176.870 -0.031 0.000 1.072 357 L CA 1.292 56.103 54.840 -0.048 0.000 0.744 357 L CB -0.587 41.441 42.059 -0.051 0.000 0.895 357 L HN 0.334 nan 8.230 nan 0.000 0.433 358 Q N -0.030 119.757 119.800 -0.022 0.000 2.124 358 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 358 Q C 1.510 177.502 176.000 -0.015 0.000 0.977 358 Q CA 1.500 57.293 55.803 -0.016 0.000 0.850 358 Q CB -0.223 28.509 28.738 -0.010 0.000 0.901 358 Q HN 0.618 nan 8.270 nan 0.000 0.429 359 N N -0.392 118.298 118.700 -0.016 0.000 2.461 359 N HA 0.047 4.787 4.740 -0.001 0.000 0.188 359 N C 0.273 175.774 175.510 -0.014 0.000 1.134 359 N CA 0.122 53.165 53.050 -0.012 0.000 0.878 359 N CB 0.408 38.889 38.487 -0.010 0.000 0.972 359 N HN 0.265 nan 8.380 nan 0.000 0.456 360 G N 1.341 110.129 108.800 -0.019 0.000 2.338 360 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.296 360 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.296 360 G C 0.183 175.071 174.900 -0.020 0.000 1.040 360 G CA -0.253 44.834 45.100 -0.020 0.000 1.004 360 G HN 0.336 nan 8.290 nan 0.000 0.509 361 C N -0.066 119.219 119.300 -0.025 0.000 2.563 361 C HA 0.540 4.999 4.460 -0.001 0.000 0.358 361 C C 2.408 177.380 174.990 -0.029 0.000 1.336 361 C CA 0.265 59.269 59.018 -0.022 0.000 2.454 361 C CB 1.256 28.981 27.740 -0.025 0.000 2.448 361 C HN 1.003 nan 8.230 nan 0.000 0.670 362 S N 0.020 115.707 115.700 -0.021 0.000 2.453 362 S HA 0.002 4.471 4.470 -0.001 0.000 0.231 362 S C 0.558 175.135 174.600 -0.039 0.000 1.005 362 S CA 0.998 59.184 58.200 -0.023 0.000 0.949 362 S CB -0.574 62.621 63.200 -0.009 0.000 0.774 362 S HN 1.004 nan 8.310 nan 0.000 0.510 363 T N -2.081 112.441 114.554 -0.054 0.000 2.841 363 T HA 0.496 4.845 4.350 -0.001 0.000 0.296 363 T C 0.685 175.297 174.700 -0.146 0.000 1.166 363 T CA -0.075 61.970 62.100 -0.092 0.000 1.007 363 T CB 1.217 70.045 68.868 -0.066 0.000 1.253 363 T HN 0.107 nan 8.240 nan 0.000 0.511 364 T N -2.180 112.229 114.554 -0.241 0.000 3.163 364 T HA 0.227 4.577 4.350 -0.001 0.000 0.260 364 T C 1.336 175.837 174.700 -0.331 0.000 1.156 364 T CA 0.532 62.429 62.100 -0.338 0.000 1.072 364 T CB -0.549 67.946 68.868 -0.621 0.000 0.937 364 T HN 1.051 nan 8.240 nan 0.000 0.528 365 G N 0.084 108.665 108.800 -0.365 0.000 4.637 365 G HA2 0.498 4.457 3.960 -0.001 0.000 0.308 365 G HA3 0.498 4.457 3.960 -0.001 0.000 0.308 365 G C 0.494 175.272 174.900 -0.204 0.000 1.377 365 G CA 0.116 44.816 45.100 -0.667 0.000 1.176 365 G HN 0.701 nan 8.290 nan 0.000 0.601 366 E N -0.914 119.230 120.200 -0.094 0.000 2.722 366 E HA -0.040 4.309 4.350 -0.001 0.000 0.265 366 E C 2.023 178.640 176.600 0.028 0.000 1.081 366 E CA 1.709 58.114 56.400 0.007 0.000 0.781 366 E CB -2.113 27.636 29.700 0.082 0.000 1.372 366 E HN 2.410 nan 8.360 nan 0.000 0.423 367 G N -2.334 106.466 108.800 -0.000 0.000 2.176 367 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.253 367 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.253 367 G C 0.465 175.397 174.900 0.054 0.000 0.979 367 G CA 0.420 45.530 45.100 0.018 0.000 0.641 367 G HN 1.376 nan 8.290 nan 0.000 0.530 368 L N -0.043 121.244 121.223 0.107 0.000 2.352 368 L HA 0.569 4.908 4.340 -0.001 0.000 0.269 368 L C 1.543 178.530 176.870 0.195 0.000 1.034 368 L CA -0.382 54.558 54.840 0.167 0.000 0.806 368 L CB 1.418 43.635 42.059 0.263 0.000 1.244 368 L HN 0.249 nan 8.230 nan 0.000 0.447 369 E N 1.247 121.535 120.200 0.147 0.000 2.042 369 E HA -0.003 4.346 4.350 -0.001 0.000 0.189 369 E C 0.165 176.872 176.600 0.178 0.000 0.974 369 E CA 0.740 57.213 56.400 0.121 0.000 0.806 369 E CB 0.411 30.136 29.700 0.041 0.000 0.769 369 E HN 0.388 nan 8.360 nan 0.000 0.451 370 M N 0.307 119.951 119.600 0.074 0.000 2.598 370 M HA 0.524 5.003 4.480 -0.001 0.000 0.317 370 M C 0.279 176.301 176.300 -0.463 0.000 1.201 370 M CA -0.550 54.696 55.300 -0.091 0.000 0.971 370 M CB 1.343 33.847 32.600 -0.159 0.000 1.657 370 M HN 0.145 nan 8.290 nan 0.000 0.470 371 G N 0.002 108.244 108.800 -0.929 0.000 2.708 371 G HA2 0.680 4.639 3.960 -0.001 0.000 0.289 371 G HA3 0.680 4.639 3.960 -0.001 0.000 0.289 371 G C -2.075 172.278 174.900 -0.912 0.000 1.416 371 G CA -0.558 43.433 45.100 -1.847 0.000 0.829 371 G HN 0.595 nan 8.290 nan 0.000 0.480 372 V N 0.126 119.476 119.914 -0.940 0.000 2.789 372 V HA 0.832 4.951 4.120 -0.001 0.000 0.311 372 V C -1.216 174.491 176.094 -0.644 0.000 1.073 372 V CA -0.911 60.962 62.300 -0.711 0.000 0.921 372 V CB 1.725 33.038 31.823 -0.850 0.000 1.009 372 V HN 0.836 nan 8.190 nan 0.000 0.426 373 L N 5.896 126.768 121.223 -0.584 0.000 2.356 373 L HA 0.712 5.051 4.340 -0.001 0.000 0.277 373 L C -1.806 174.760 176.870 -0.507 0.000 0.996 373 L CA -0.316 54.294 54.840 -0.383 0.000 0.822 373 L CB 1.674 43.583 42.059 -0.250 0.000 1.256 373 L HN 0.638 nan 8.230 nan 0.000 0.413 374 F N 2.574 122.410 119.950 -0.191 0.000 2.507 374 F HA 0.728 5.255 4.527 -0.001 0.000 0.325 374 F C 0.646 176.136 175.800 -0.516 0.000 1.116 374 F CA -0.681 57.124 58.000 -0.324 0.000 0.930 374 F CB 2.269 41.060 39.000 -0.348 0.000 1.146 374 F HN 0.426 nan 8.300 nan 0.000 0.447 375 G N 3.097 111.766 108.800 -0.218 0.000 2.461 375 G HA2 0.664 4.623 3.960 -0.001 0.000 0.323 375 G HA3 0.664 4.623 3.960 -0.001 0.000 0.323 375 G C -1.676 173.152 174.900 -0.119 0.000 1.229 375 G CA -0.471 44.496 45.100 -0.222 0.000 0.941 375 G HN 0.464 nan 8.290 nan 0.000 0.477 376 F N 0.950 120.988 119.950 0.147 0.000 2.540 376 F HA 0.784 5.310 4.527 -0.001 0.000 0.317 376 F C 0.740 176.639 175.800 0.165 0.000 1.104 376 F CA -0.605 57.498 58.000 0.171 0.000 0.913 376 F CB 3.029 42.151 39.000 0.204 0.000 1.170 376 F HN 0.833 nan 8.300 nan 0.000 0.450 377 G N 1.823 110.907 108.800 0.474 0.000 2.490 377 G HA2 0.464 4.423 3.960 -0.001 0.000 0.308 377 G HA3 0.464 4.423 3.960 -0.001 0.000 0.308 377 G C -3.367 171.765 174.900 0.386 0.000 1.286 377 G CA -1.347 44.005 45.100 0.420 0.000 0.825 377 G HN 0.196 nan 8.290 nan 0.000 0.479 378 P HA 0.269 nan 4.420 nan 0.000 0.261 378 P C 0.773 178.196 177.300 0.206 0.000 1.165 378 P CA 2.019 65.258 63.100 0.232 0.000 0.759 378 P CB 0.934 32.748 31.700 0.191 0.000 0.772 379 G N 2.461 111.324 108.800 0.106 0.000 4.259 379 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.131 379 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.131 379 G C -0.729 174.184 174.900 0.022 0.000 2.033 379 G CA -0.434 44.690 45.100 0.039 0.000 0.934 379 G HN 0.554 nan 8.290 nan 0.000 0.285 380 L N 3.436 124.670 121.223 0.018 0.000 2.410 380 L HA 0.655 4.994 4.340 -0.001 0.000 0.273 380 L C 0.028 176.892 176.870 -0.011 0.000 1.144 380 L CA 0.476 55.333 54.840 0.028 0.000 0.863 380 L CB 0.989 43.054 42.059 0.010 0.000 1.140 380 L HN 0.296 nan 8.230 nan 0.000 0.463 381 T N 6.543 121.083 114.554 -0.023 0.000 2.859 381 T HA 0.612 4.961 4.350 -0.001 0.000 0.281 381 T C -0.190 174.472 174.700 -0.064 0.000 1.005 381 T CA -0.212 61.771 62.100 -0.194 0.000 1.025 381 T CB 0.883 69.338 68.868 -0.689 0.000 0.977 381 T HN 0.412 nan 8.240 nan 0.000 0.458 382 I N 2.648 123.196 120.570 -0.036 0.000 2.447 382 I HA 0.318 4.487 4.170 -0.001 0.000 0.287 382 I C -0.109 176.058 176.117 0.084 0.000 1.023 382 I CA -0.824 60.582 61.300 0.177 0.000 1.083 382 I CB 1.808 39.956 38.000 0.246 0.000 1.245 382 I HN 0.402 nan 8.210 nan 0.000 0.434 383 E N 4.733 124.998 120.200 0.109 0.000 2.175 383 E HA 0.408 4.757 4.350 -0.001 0.000 0.278 383 E C -0.842 175.794 176.600 0.061 0.000 0.969 383 E CA -0.374 56.042 56.400 0.026 0.000 0.796 383 E CB 2.302 32.012 29.700 0.017 0.000 1.104 383 E HN 0.422 nan 8.360 nan 0.000 0.395 384 T N 1.822 116.352 114.554 -0.040 0.000 2.792 384 T HA 0.399 4.748 4.350 -0.001 0.000 0.280 384 T C -0.322 174.229 174.700 -0.248 0.000 0.990 384 T CA -0.541 61.439 62.100 -0.200 0.000 0.960 384 T CB 1.176 70.030 68.868 -0.022 0.000 0.939 384 T HN 0.081 nan 8.240 nan 0.000 0.439 385 V N 4.099 123.808 119.914 -0.341 0.000 2.409 385 V HA 0.348 4.468 4.120 -0.001 0.000 0.290 385 V C -0.058 175.881 176.094 -0.259 0.000 1.017 385 V CA -0.862 61.296 62.300 -0.237 0.000 0.841 385 V CB 1.724 33.428 31.823 -0.198 0.000 1.003 385 V HN 0.710 nan 8.190 nan 0.000 0.426 386 V N 7.019 126.848 119.914 -0.142 0.000 2.461 386 V HA 0.437 4.557 4.120 -0.001 0.000 0.275 386 V C 0.051 176.044 176.094 -0.168 0.000 1.047 386 V CA -0.069 62.107 62.300 -0.206 0.000 0.955 386 V CB 1.246 32.955 31.823 -0.191 0.000 0.988 386 V HN 0.625 nan 8.190 nan 0.000 0.471 387 L N 4.660 125.764 121.223 -0.198 0.000 2.319 387 L HA 0.682 5.021 4.340 -0.001 0.000 0.267 387 L C -0.215 176.644 176.870 -0.018 0.000 1.011 387 L CA -0.773 54.021 54.840 -0.077 0.000 0.818 387 L CB 2.006 44.076 42.059 0.019 0.000 1.316 387 L HN 0.493 nan 8.230 nan 0.000 0.432 388 K N 0.835 121.283 120.400 0.080 0.000 2.345 388 K HA 0.475 4.794 4.320 -0.001 0.000 0.255 388 K C -0.415 176.339 176.600 0.256 0.000 0.934 388 K CA -0.464 55.876 56.287 0.089 0.000 0.801 388 K CB 1.828 34.262 32.500 -0.111 0.000 1.137 388 K HN 0.758 nan 8.250 nan 0.000 0.424 389 S N 1.368 117.240 115.700 0.287 0.000 2.641 389 S HA 0.384 4.853 4.470 -0.001 0.000 0.261 389 S C -0.059 174.511 174.600 -0.051 0.000 1.257 389 S CA -0.744 57.510 58.200 0.090 0.000 0.983 389 S CB 1.200 64.388 63.200 -0.021 0.000 0.990 389 S HN 0.277 nan 8.310 nan 0.000 0.572 390 V N 2.182 121.986 119.914 -0.184 0.000 2.495 390 V HA 0.451 4.570 4.120 -0.001 0.000 0.298 390 V C -2.505 173.514 176.094 -0.125 0.000 1.031 390 V CA -2.173 60.041 62.300 -0.144 0.000 0.871 390 V CB 1.294 33.005 31.823 -0.188 0.000 0.988 390 V HN 0.762 nan 8.190 nan 0.000 0.432 391 P HA 0.232 nan 4.420 nan 0.000 0.265 391 P C -0.660 176.598 177.300 -0.071 0.000 1.193 391 P CA 0.298 63.362 63.100 -0.060 0.000 0.765 391 P CB 0.453 32.132 31.700 -0.035 0.000 0.823 392 I N 1.673 122.204 120.570 -0.066 0.000 2.412 392 I HA 0.548 4.717 4.170 -0.001 0.000 0.296 392 I C 0.832 176.923 176.117 -0.043 0.000 0.987 392 I CA -0.276 60.985 61.300 -0.064 0.000 1.180 392 I CB 1.598 39.555 38.000 -0.072 0.000 1.340 392 I HN 0.305 nan 8.210 nan 0.000 0.455 393 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 393 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 393 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 393 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481