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 3cty_1_B DATA FIRST_RESID 13 DATA SEQUENCE KERDFDVVIV GAGAAGFSAA VYAARSGFSV AILDKAVAGG LTAEAPLVEN DATA SEQUENCE YLGFKSIVGS ELAKLFADHA ANYAKIREGV EVRSIKKTQG GFDIETNDDT DATA SEQUENCE YHAKYVIITT GTTHKHLGVK GESEYFGKGT SYCSTCDGYL FKGKRVVTIG DATA SEQUENCE GGNSGAIAAI SMSEYVKNVT IIEYMPKYMC ENAYVQEIKK RNIPYIMNAQ DATA SEQUENCE VTEIVGDGKK VTGVKYKDRT TGEEKLIETD GVFIYVGLIP QTSFLKDSGV DATA SEQUENCE KLDERGYIVV DSRQRTSVPG VYAAGDVTSG NFAQIASAVG DGCKAALSLY DATA SEQUENCE SDSIS 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.594 176.600 -0.011 0.000 0.988 13 K CA 0.000 56.300 56.287 0.022 0.000 0.838 13 K CB 0.000 32.503 32.500 0.005 0.000 1.064 14 E N 1.996 122.191 120.200 -0.008 0.000 2.373 14 E HA 0.141 4.491 4.350 -0.000 0.000 0.267 14 E C 0.603 177.163 176.600 -0.066 0.000 1.032 14 E CA 0.237 56.576 56.400 -0.102 0.000 0.889 14 E CB 0.611 30.167 29.700 -0.241 0.000 0.984 14 E HN 0.021 nan 8.360 nan 0.000 0.425 15 R N 2.345 122.746 120.500 -0.166 0.000 2.476 15 R HA 0.195 4.535 4.340 -0.000 0.000 0.276 15 R C -0.644 175.705 176.300 0.082 0.000 0.941 15 R CA -0.112 55.848 56.100 -0.233 0.000 1.088 15 R CB 0.373 30.389 30.300 -0.474 0.000 1.216 15 R HN 0.429 nan 8.270 nan 0.000 0.533 16 D N 0.509 120.831 120.400 -0.130 0.000 2.256 16 D HA 0.438 5.077 4.640 -0.000 0.000 0.240 16 D C -0.653 175.413 176.300 -0.391 0.000 1.062 16 D CA 0.064 54.040 54.000 -0.040 0.000 0.832 16 D CB 0.829 41.609 40.800 -0.033 0.000 1.135 16 D HN -0.207 nan 8.370 nan 0.000 0.484 17 F N 0.168 120.204 119.950 0.145 0.000 2.626 17 F HA 0.247 4.774 4.527 -0.000 0.000 0.311 17 F C 1.215 177.086 175.800 0.118 0.000 1.088 17 F CA -0.938 57.145 58.000 0.138 0.000 0.949 17 F CB 1.487 40.579 39.000 0.154 0.000 1.322 17 F HN 0.048 nan 8.300 nan 0.000 0.461 18 D N 0.340 120.925 120.400 0.310 0.000 2.144 18 D HA -0.030 4.610 4.640 -0.000 0.000 0.200 18 D C 0.267 176.636 176.300 0.116 0.000 0.978 18 D CA 1.588 55.704 54.000 0.193 0.000 0.833 18 D CB 0.431 41.427 40.800 0.327 0.000 0.961 18 D HN 0.179 nan 8.370 nan 0.000 0.470 19 V N -0.565 119.458 119.914 0.181 0.000 2.777 19 V HA 0.447 4.566 4.120 -0.000 0.000 0.306 19 V C -1.164 174.991 176.094 0.101 0.000 1.112 19 V CA -0.770 61.598 62.300 0.113 0.000 0.917 19 V CB 2.478 34.296 31.823 -0.007 0.000 1.018 19 V HN -0.234 nan 8.190 nan 0.000 0.426 20 V N 7.419 127.371 119.914 0.063 0.000 2.435 20 V HA 0.571 4.691 4.120 -0.000 0.000 0.290 20 V C 0.026 176.084 176.094 -0.061 0.000 1.030 20 V CA -0.408 61.871 62.300 -0.035 0.000 0.881 20 V CB 1.632 33.443 31.823 -0.020 0.000 0.983 20 V HN 0.820 nan 8.190 nan 0.000 0.445 21 I N 4.914 125.418 120.570 -0.109 0.000 2.354 21 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 21 I C -0.499 175.525 176.117 -0.154 0.000 0.989 21 I CA -0.800 60.438 61.300 -0.103 0.000 1.188 21 I CB 1.992 39.935 38.000 -0.095 0.000 1.342 21 I HN 0.262 nan 8.210 nan 0.000 0.457 22 V N 5.296 125.128 119.914 -0.136 0.000 2.304 22 V HA 0.746 4.866 4.120 -0.000 0.000 0.269 22 V C 0.435 176.415 176.094 -0.191 0.000 1.036 22 V CA -0.442 61.746 62.300 -0.186 0.000 0.840 22 V CB 0.400 32.121 31.823 -0.171 0.000 1.036 22 V HN 1.069 nan 8.190 nan 0.000 0.466 23 G N 3.943 112.606 108.800 -0.229 0.000 3.305 23 G HA2 0.321 4.281 3.960 -0.000 0.000 0.649 23 G HA3 0.321 4.281 3.960 -0.000 0.000 0.649 23 G C -0.326 174.381 174.900 -0.322 0.000 1.255 23 G CA -0.395 44.565 45.100 -0.234 0.000 1.137 23 G HN 1.293 nan 8.290 nan 0.000 0.535 24 A N 1.583 124.180 122.820 -0.371 0.000 3.215 24 A HA 0.797 5.117 4.320 -0.000 0.000 0.269 24 A C 1.145 178.191 177.584 -0.898 0.000 1.517 24 A CA 0.906 52.522 52.037 -0.701 0.000 1.221 24 A CB -0.145 18.620 19.000 -0.391 0.000 1.160 24 A HN 2.008 nan 8.150 nan 0.000 0.620 25 G N -1.382 106.995 108.800 -0.705 0.000 2.932 25 G HA2 0.529 4.489 3.960 -0.000 0.000 0.283 25 G HA3 0.529 4.489 3.960 -0.000 0.000 0.283 25 G C 1.054 175.842 174.900 -0.187 0.000 1.336 25 G CA 0.072 44.984 45.100 -0.313 0.000 1.056 25 G HN 0.716 nan 8.290 nan 0.000 0.522 26 A N -0.328 122.583 122.820 0.152 0.000 1.896 26 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 26 A C 2.737 180.308 177.584 -0.022 0.000 1.206 26 A CA 3.510 55.629 52.037 0.137 0.000 0.647 26 A CB -1.123 17.957 19.000 0.134 0.000 0.828 26 A HN 1.557 nan 8.150 nan 0.000 0.455 27 A N -0.999 121.800 122.820 -0.035 0.000 1.858 27 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 27 A C 2.535 180.073 177.584 -0.077 0.000 1.190 27 A CA 2.067 54.079 52.037 -0.041 0.000 0.617 27 A CB -1.554 17.436 19.000 -0.017 0.000 0.827 27 A HN 0.931 nan 8.150 nan 0.000 0.443 28 G N -0.990 107.712 108.800 -0.163 0.000 2.469 28 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.219 28 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.219 28 G C 1.333 176.143 174.900 -0.151 0.000 1.150 28 G CA 1.250 46.223 45.100 -0.211 0.000 0.763 28 G HN 0.378 nan 8.290 nan 0.000 0.561 29 F N 1.283 121.190 119.950 -0.072 0.000 2.102 29 F HA -0.057 4.469 4.527 -0.000 0.000 0.298 29 F C 3.102 178.808 175.800 -0.157 0.000 1.105 29 F CA 1.203 59.141 58.000 -0.102 0.000 1.239 29 F CB -1.013 37.917 39.000 -0.117 0.000 0.991 29 F HN 0.219 nan 8.300 nan 0.000 0.474 30 S N -0.146 115.566 115.700 0.019 0.000 2.353 30 S HA -0.196 4.274 4.470 -0.000 0.000 0.222 30 S C 2.361 176.996 174.600 0.059 0.000 1.035 30 S CA 1.291 59.481 58.200 -0.018 0.000 1.025 30 S CB -0.700 62.495 63.200 -0.008 0.000 0.902 30 S HN 0.302 nan 8.310 nan 0.000 0.440 31 A N 1.441 124.283 122.820 0.037 0.000 1.948 31 A HA 0.071 4.391 4.320 -0.000 0.000 0.220 31 A C 2.458 180.071 177.584 0.048 0.000 1.177 31 A CA 2.107 54.170 52.037 0.043 0.000 0.636 31 A CB -1.428 17.570 19.000 -0.003 0.000 0.815 31 A HN 0.788 nan 8.150 nan 0.000 0.449 32 A N -0.572 122.264 122.820 0.028 0.000 1.858 32 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 32 A C 2.254 179.825 177.584 -0.021 0.000 1.190 32 A CA 1.891 53.953 52.037 0.042 0.000 0.617 32 A CB -1.101 17.953 19.000 0.091 0.000 0.827 32 A HN 0.428 nan 8.150 nan 0.000 0.443 33 V N -1.452 118.362 119.914 -0.167 0.000 2.255 33 V HA -0.320 3.799 4.120 -0.000 0.000 0.247 33 V C 2.405 178.185 176.094 -0.525 0.000 1.051 33 V CA 2.292 64.252 62.300 -0.567 0.000 1.018 33 V CB -1.099 30.271 31.823 -0.755 0.000 0.641 33 V HN 0.644 nan 8.190 nan 0.000 0.445 34 Y N 0.472 120.621 120.300 -0.251 0.000 2.181 34 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 34 Y C 2.516 178.359 175.900 -0.096 0.000 1.146 34 Y CA 1.549 59.542 58.100 -0.177 0.000 1.164 34 Y CB -0.845 37.540 38.460 -0.124 0.000 0.982 34 Y HN 0.191 nan 8.280 nan 0.000 0.515 35 A N -0.318 122.584 122.820 0.137 0.000 1.972 35 A HA -0.105 4.214 4.320 -0.000 0.000 0.219 35 A C 2.390 180.112 177.584 0.230 0.000 1.169 35 A CA 1.681 53.867 52.037 0.248 0.000 0.635 35 A CB -1.117 18.031 19.000 0.246 0.000 0.810 35 A HN 0.410 nan 8.150 nan 0.000 0.446 36 A N -0.075 122.815 122.820 0.116 0.000 1.872 36 A HA -0.093 4.226 4.320 -0.000 0.000 0.214 36 A C 2.189 179.808 177.584 0.060 0.000 1.187 36 A CA 1.249 53.375 52.037 0.149 0.000 0.614 36 A CB -0.429 18.715 19.000 0.240 0.000 0.826 36 A HN 0.514 nan 8.150 nan 0.000 0.442 37 R N 0.178 120.635 120.500 -0.073 0.000 2.193 37 R HA -0.028 4.311 4.340 -0.000 0.000 0.229 37 R C 1.576 177.778 176.300 -0.164 0.000 1.110 37 R CA 1.257 57.295 56.100 -0.103 0.000 0.988 37 R CB -0.259 29.898 30.300 -0.237 0.000 0.871 37 R HN 0.420 nan 8.270 nan 0.000 0.458 38 S N -0.537 115.034 115.700 -0.215 0.000 2.650 38 S HA 0.114 4.584 4.470 -0.000 0.000 0.219 38 S C 1.191 175.483 174.600 -0.513 0.000 0.960 38 S CA 0.647 58.560 58.200 -0.478 0.000 0.925 38 S CB 0.800 63.674 63.200 -0.544 0.000 0.775 38 S HN 0.680 nan 8.310 nan 0.000 0.525 39 G N 0.777 109.412 108.800 -0.275 0.000 2.194 39 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 39 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 39 G C -0.045 174.788 174.900 -0.113 0.000 0.987 39 G CA -0.514 44.462 45.100 -0.208 0.000 0.635 39 G HN 0.403 nan 8.290 nan 0.000 0.520 40 F N 2.480 122.516 119.950 0.145 0.000 2.389 40 F HA 0.575 5.101 4.527 -0.000 0.000 0.337 40 F C 1.352 177.265 175.800 0.188 0.000 1.112 40 F CA -0.643 57.467 58.000 0.183 0.000 1.192 40 F CB 1.303 40.427 39.000 0.208 0.000 1.185 40 F HN 0.234 nan 8.300 nan 0.000 0.552 41 S N 1.587 117.556 115.700 0.448 0.000 2.499 41 S HA 0.664 5.133 4.470 -0.000 0.000 0.275 41 S C -0.679 174.195 174.600 0.457 0.000 1.257 41 S CA -0.703 57.727 58.200 0.384 0.000 1.050 41 S CB 0.705 64.089 63.200 0.307 0.000 0.937 41 S HN 0.378 nan 8.310 nan 0.000 0.490 42 V N 2.006 122.159 119.914 0.400 0.000 2.735 42 V HA 0.894 5.014 4.120 -0.000 0.000 0.310 42 V C -0.011 176.085 176.094 0.003 0.000 1.061 42 V CA -0.671 61.769 62.300 0.233 0.000 0.913 42 V CB 1.771 33.705 31.823 0.185 0.000 1.005 42 V HN 1.225 nan 8.190 nan 0.000 0.428 43 A N 4.726 127.354 122.820 -0.321 0.000 2.398 43 A HA 0.891 5.211 4.320 -0.000 0.000 0.301 43 A C -1.095 176.293 177.584 -0.327 0.000 1.041 43 A CA -0.482 51.204 52.037 -0.584 0.000 0.711 43 A CB 1.180 19.226 19.000 -1.589 0.000 1.240 43 A HN 0.739 nan 8.150 nan 0.000 0.420 44 I N 2.881 123.321 120.570 -0.216 0.000 2.330 44 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 44 I C -1.122 174.870 176.117 -0.208 0.000 1.001 44 I CA -0.677 60.515 61.300 -0.180 0.000 1.193 44 I CB 1.331 39.269 38.000 -0.103 0.000 1.345 44 I HN 0.363 nan 8.210 nan 0.000 0.461 45 L N 6.198 127.262 121.223 -0.265 0.000 2.289 45 L HA 0.491 4.830 4.340 -0.000 0.000 0.285 45 L C -0.137 176.590 176.870 -0.239 0.000 1.049 45 L CA 0.088 54.755 54.840 -0.289 0.000 0.804 45 L CB 0.902 42.710 42.059 -0.419 0.000 1.195 45 L HN 0.510 nan 8.230 nan 0.000 0.428 46 D N 1.525 121.814 120.400 -0.186 0.000 2.787 46 D HA 0.174 4.814 4.640 -0.000 0.000 0.246 46 D C 0.482 176.702 176.300 -0.134 0.000 1.150 46 D CA -0.375 53.527 54.000 -0.163 0.000 0.864 46 D CB 2.095 42.823 40.800 -0.120 0.000 1.481 46 D HN 0.620 nan 8.370 nan 0.000 0.509 47 K N 1.308 121.622 120.400 -0.144 0.000 2.362 47 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 47 K C 0.719 177.279 176.600 -0.066 0.000 1.046 47 K CA 0.443 56.662 56.287 -0.114 0.000 0.952 47 K CB 0.356 32.778 32.500 -0.131 0.000 0.753 47 K HN 0.210 nan 8.250 nan 0.000 0.466 48 A N 1.285 124.073 122.820 -0.053 0.000 3.458 48 A HA 0.552 4.871 4.320 -0.000 0.000 0.205 48 A C -0.498 177.082 177.584 -0.006 0.000 1.060 48 A CA -0.273 51.752 52.037 -0.019 0.000 0.829 48 A CB 0.511 19.508 19.000 -0.006 0.000 1.419 48 A HN 0.127 nan 8.150 nan 0.000 0.644 49 V N -1.723 118.201 119.914 0.016 0.000 2.644 49 V HA 0.732 4.852 4.120 -0.000 0.000 0.295 49 V C 0.587 176.713 176.094 0.054 0.000 1.053 49 V CA -0.583 61.737 62.300 0.034 0.000 0.987 49 V CB 0.410 32.257 31.823 0.040 0.000 1.006 49 V HN 1.692 nan 8.190 nan 0.000 0.472 50 A N 2.793 125.668 122.820 0.093 0.000 2.507 50 A HA 0.605 4.925 4.320 -0.000 0.000 0.235 50 A C 1.407 179.125 177.584 0.223 0.000 1.070 50 A CA 0.688 52.833 52.037 0.180 0.000 0.768 50 A CB -0.210 18.989 19.000 0.333 0.000 1.011 50 A HN 2.602 nan 8.150 nan 0.000 0.502 51 G N -0.340 108.648 108.800 0.313 0.000 3.709 51 G HA2 0.451 4.411 3.960 -0.000 0.000 0.196 51 G HA3 0.451 4.411 3.960 -0.000 0.000 0.196 51 G C 1.536 176.566 174.900 0.217 0.000 1.177 51 G CA 0.846 46.122 45.100 0.294 0.000 0.906 51 G HN 2.912 nan 8.290 nan 0.000 0.416 52 G N -0.197 108.665 108.800 0.102 0.000 2.697 52 G HA2 0.041 4.001 3.960 -0.000 0.000 0.240 52 G HA3 0.041 4.001 3.960 -0.000 0.000 0.240 52 G C 0.788 175.737 174.900 0.082 0.000 1.346 52 G CA 0.191 45.326 45.100 0.059 0.000 0.887 52 G HN 1.400 nan 8.290 nan 0.000 0.569 53 L N 0.489 121.759 121.223 0.078 0.000 2.261 53 L HA 0.019 4.359 4.340 -0.000 0.000 0.216 53 L C 3.108 180.031 176.870 0.088 0.000 1.114 53 L CA 3.153 58.049 54.840 0.093 0.000 0.777 53 L CB -0.761 41.357 42.059 0.099 0.000 0.910 53 L HN 0.780 nan 8.230 nan 0.000 0.440 54 T N -0.883 113.723 114.554 0.086 0.000 2.788 54 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 54 T C 1.871 176.573 174.700 0.004 0.000 1.044 54 T CA 1.205 63.331 62.100 0.044 0.000 1.139 54 T CB -0.333 68.562 68.868 0.045 0.000 0.867 54 T HN 0.505 nan 8.240 nan 0.000 0.454 55 A N 1.168 124.004 122.820 0.027 0.000 2.121 55 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 55 A C 1.971 179.573 177.584 0.030 0.000 1.154 55 A CA 1.115 53.158 52.037 0.011 0.000 0.679 55 A CB -0.338 18.682 19.000 0.033 0.000 0.795 55 A HN 0.544 nan 8.150 nan 0.000 0.458 56 E N -0.424 119.812 120.200 0.061 0.000 2.479 56 E HA 0.284 4.633 4.350 -0.000 0.000 0.193 56 E C 0.395 177.044 176.600 0.082 0.000 1.049 56 E CA -0.001 56.454 56.400 0.092 0.000 0.870 56 E CB 0.201 29.982 29.700 0.135 0.000 0.944 56 E HN 0.553 nan 8.360 nan 0.000 0.492 57 A N 1.979 124.826 122.820 0.045 0.000 2.354 57 A HA 0.218 4.538 4.320 -0.000 0.000 0.281 57 A C -1.863 175.728 177.584 0.011 0.000 1.174 57 A CA -1.255 50.798 52.037 0.027 0.000 0.828 57 A CB 0.354 19.364 19.000 0.016 0.000 1.099 57 A HN -0.078 nan 8.150 nan 0.000 0.516 58 P HA -0.043 nan 4.420 nan 0.000 0.214 58 P C -0.058 177.247 177.300 0.009 0.000 1.162 58 P CA 0.898 64.000 63.100 0.004 0.000 0.879 58 P CB 0.206 31.891 31.700 -0.025 0.000 0.786 59 L N -1.217 120.018 121.223 0.020 0.000 2.541 59 L HA 0.295 4.635 4.340 -0.000 0.000 0.266 59 L C -1.316 175.596 176.870 0.070 0.000 0.966 59 L CA -0.701 54.163 54.840 0.040 0.000 0.871 59 L CB 1.787 43.878 42.059 0.054 0.000 1.232 59 L HN -0.373 nan 8.230 nan 0.000 0.408 60 V N 5.082 125.024 119.914 0.048 0.000 2.385 60 V HA 0.371 4.491 4.120 -0.000 0.000 0.269 60 V C 0.510 176.670 176.094 0.110 0.000 1.043 60 V CA -0.186 62.159 62.300 0.075 0.000 0.906 60 V CB 0.982 32.818 31.823 0.022 0.000 0.995 60 V HN 0.831 nan 8.190 nan 0.000 0.467 61 E N 3.064 123.338 120.200 0.124 0.000 2.630 61 E HA 0.091 4.441 4.350 -0.000 0.000 0.218 61 E C 0.229 176.896 176.600 0.113 0.000 0.977 61 E CA -0.021 56.449 56.400 0.116 0.000 1.038 61 E CB 0.311 30.058 29.700 0.077 0.000 1.051 61 E HN 0.809 nan 8.360 nan 0.000 0.487 62 N N 0.205 118.990 118.700 0.142 0.000 2.291 62 N HA -0.028 4.712 4.740 -0.000 0.000 0.244 62 N C -0.830 174.808 175.510 0.214 0.000 1.216 62 N CA -0.422 52.705 53.050 0.130 0.000 0.879 62 N CB -0.177 38.362 38.487 0.086 0.000 1.167 62 N HN 0.043 nan 8.380 nan 0.000 0.515 63 Y N 1.711 122.093 120.300 0.136 0.000 2.491 63 Y HA 0.389 4.939 4.550 -0.000 0.000 0.334 63 Y C 0.097 176.136 175.900 0.232 0.000 0.969 63 Y CA -1.636 56.577 58.100 0.188 0.000 1.241 63 Y CB 0.440 39.034 38.460 0.222 0.000 1.105 63 Y HN 0.030 nan 8.280 nan 0.000 0.503 64 L N 6.820 127.928 121.223 -0.191 0.000 2.776 64 L HA -0.065 4.275 4.340 -0.000 0.000 0.283 64 L C 1.086 177.806 176.870 -0.249 0.000 1.194 64 L CA 2.220 56.944 54.840 -0.193 0.000 0.947 64 L CB -0.264 41.688 42.059 -0.178 0.000 1.255 64 L HN 1.132 nan 8.230 nan 0.000 0.481 65 G N 3.771 112.484 108.800 -0.144 0.000 2.428 65 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.199 65 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.199 65 G C -0.168 174.493 174.900 -0.399 0.000 1.005 65 G CA -0.522 44.409 45.100 -0.281 0.000 0.671 65 G HN 0.441 nan 8.290 nan 0.000 0.485 66 F N 2.146 122.107 119.950 0.019 0.000 2.434 66 F HA 0.547 5.074 4.527 -0.000 0.000 0.355 66 F C 1.293 177.122 175.800 0.048 0.000 1.115 66 F CA -0.820 57.216 58.000 0.061 0.000 1.010 66 F CB 1.752 40.828 39.000 0.127 0.000 1.234 66 F HN -0.077 nan 8.300 nan 0.000 0.439 67 K N 0.632 121.117 120.400 0.142 0.000 2.044 67 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 67 K C 0.525 177.198 176.600 0.121 0.000 1.049 67 K CA 1.261 57.606 56.287 0.097 0.000 0.927 67 K CB 0.020 32.551 32.500 0.052 0.000 0.713 67 K HN 0.419 nan 8.250 nan 0.000 0.443 68 S N -0.324 115.461 115.700 0.141 0.000 2.603 68 S HA 0.544 5.014 4.470 -0.000 0.000 0.274 68 S C -1.743 172.929 174.600 0.120 0.000 1.168 68 S CA -0.856 57.413 58.200 0.116 0.000 0.963 68 S CB 0.880 64.127 63.200 0.078 0.000 1.078 68 S HN 0.243 nan 8.310 nan 0.000 0.477 69 I N 4.397 125.015 120.570 0.080 0.000 2.680 69 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 69 I C -0.991 175.106 176.117 -0.033 0.000 1.244 69 I CA -0.789 60.524 61.300 0.022 0.000 1.042 69 I CB 1.781 39.764 38.000 -0.029 0.000 1.277 69 I HN 0.459 nan 8.210 nan 0.000 0.423 70 V N 7.509 127.402 119.914 -0.035 0.000 2.617 70 V HA 0.056 4.176 4.120 -0.000 0.000 0.304 70 V C 1.638 177.676 176.094 -0.094 0.000 1.040 70 V CA 1.199 63.474 62.300 -0.042 0.000 1.149 70 V CB 0.867 32.672 31.823 -0.029 0.000 0.914 70 V HN 1.039 nan 8.190 nan 0.000 0.487 71 G N 3.927 112.681 108.800 -0.077 0.000 2.513 71 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 71 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 71 G C 1.755 176.574 174.900 -0.135 0.000 1.160 71 G CA 1.318 46.352 45.100 -0.109 0.000 0.767 71 G HN 0.897 nan 8.290 nan 0.000 0.571 72 S N 0.347 115.996 115.700 -0.085 0.000 2.383 72 S HA -0.090 4.379 4.470 -0.000 0.000 0.229 72 S C 1.984 176.512 174.600 -0.120 0.000 1.030 72 S CA 1.647 59.800 58.200 -0.079 0.000 1.002 72 S CB -0.253 62.919 63.200 -0.047 0.000 0.829 72 S HN 0.445 nan 8.310 nan 0.000 0.467 73 E N 0.975 121.094 120.200 -0.136 0.000 2.047 73 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 73 E C 2.094 178.532 176.600 -0.270 0.000 0.987 73 E CA 1.001 57.309 56.400 -0.153 0.000 0.799 73 E CB -0.478 29.151 29.700 -0.117 0.000 0.752 73 E HN 0.475 nan 8.360 nan 0.000 0.449 74 L N 1.141 122.118 121.223 -0.410 0.000 2.046 74 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 74 L C 2.239 178.582 176.870 -0.878 0.000 1.077 74 L CA 2.015 56.400 54.840 -0.758 0.000 0.747 74 L CB -0.804 40.716 42.059 -0.899 0.000 0.896 74 L HN 0.022 nan 8.230 nan 0.000 0.432 75 A N -0.529 121.967 122.820 -0.540 0.000 1.908 75 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 75 A C 2.352 179.816 177.584 -0.201 0.000 1.181 75 A CA 2.058 53.917 52.037 -0.296 0.000 0.627 75 A CB -0.631 18.320 19.000 -0.081 0.000 0.818 75 A HN 0.449 nan 8.150 nan 0.000 0.445 76 K N 0.181 120.474 120.400 -0.178 0.000 2.026 76 K HA -0.028 4.292 4.320 -0.000 0.000 0.208 76 K C 1.755 178.288 176.600 -0.113 0.000 1.048 76 K CA 1.590 57.808 56.287 -0.115 0.000 0.929 76 K CB -0.669 31.780 32.500 -0.085 0.000 0.713 76 K HN 0.446 nan 8.250 nan 0.000 0.439 77 L N -0.097 121.046 121.223 -0.134 0.000 2.079 77 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 77 L C 2.253 179.196 176.870 0.122 0.000 1.081 77 L CA 1.030 55.859 54.840 -0.019 0.000 0.752 77 L CB -0.493 41.547 42.059 -0.031 0.000 0.896 77 L HN 0.154 nan 8.230 nan 0.000 0.433 78 F N 0.199 120.039 119.950 -0.184 0.000 2.075 78 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 78 F C 2.681 178.075 175.800 -0.676 0.000 1.113 78 F CA 0.926 58.736 58.000 -0.317 0.000 1.218 78 F CB -1.400 37.396 39.000 -0.341 0.000 0.984 78 F HN 0.031 nan 8.300 nan 0.000 0.472 79 A N 0.034 122.484 122.820 -0.617 0.000 1.933 79 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 79 A C 1.940 179.391 177.584 -0.222 0.000 1.175 79 A CA 2.027 53.654 52.037 -0.683 0.000 0.628 79 A CB -0.826 17.990 19.000 -0.307 0.000 0.814 79 A HN 0.281 nan 8.150 nan 0.000 0.444 80 D N -1.708 118.640 120.400 -0.087 0.000 2.178 80 D HA -0.097 4.542 4.640 -0.000 0.000 0.202 80 D C 1.676 178.027 176.300 0.086 0.000 0.974 80 D CA 1.357 55.359 54.000 0.003 0.000 0.841 80 D CB -0.496 40.309 40.800 0.008 0.000 0.953 80 D HN 0.800 nan 8.370 nan 0.000 0.478 81 H N 0.039 119.104 119.070 -0.008 0.000 2.299 81 H HA 0.002 4.558 4.556 -0.000 0.000 0.302 81 H C 1.974 177.385 175.328 0.137 0.000 1.078 81 H CA 1.211 57.304 56.048 0.074 0.000 1.323 81 H CB 0.276 30.091 29.762 0.089 0.000 1.381 81 H HN 0.092 nan 8.280 nan 0.000 0.498 82 A N 0.990 123.885 122.820 0.126 0.000 1.972 82 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 82 A C 2.525 180.238 177.584 0.214 0.000 1.169 82 A CA 1.314 53.448 52.037 0.161 0.000 0.635 82 A CB -1.001 18.114 19.000 0.192 0.000 0.810 82 A HN 0.613 nan 8.150 nan 0.000 0.446 83 A N 0.442 123.338 122.820 0.128 0.000 1.978 83 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 83 A C 1.788 179.407 177.584 0.058 0.000 1.170 83 A CA 1.698 53.793 52.037 0.097 0.000 0.636 83 A CB -0.927 18.107 19.000 0.057 0.000 0.810 83 A HN 0.742 nan 8.150 nan 0.000 0.448 84 N N -2.272 116.436 118.700 0.013 0.000 2.520 84 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 84 N C 0.724 175.996 175.510 -0.397 0.000 1.068 84 N CA 1.232 54.158 53.050 -0.207 0.000 0.911 84 N CB -0.131 38.162 38.487 -0.324 0.000 0.961 84 N HN 0.722 nan 8.380 nan 0.000 0.446 85 Y N -0.742 119.597 120.300 0.065 0.000 2.467 85 Y HA 0.478 5.028 4.550 -0.000 0.000 0.259 85 Y C 0.550 176.499 175.900 0.082 0.000 1.084 85 Y CA -0.491 57.645 58.100 0.060 0.000 1.275 85 Y CB 0.787 39.266 38.460 0.031 0.000 1.208 85 Y HN -0.079 nan 8.280 nan 0.000 0.511 86 A N -0.220 122.731 122.820 0.218 0.000 2.569 86 A HA 0.698 5.018 4.320 -0.000 0.000 0.290 86 A C -1.251 176.410 177.584 0.128 0.000 1.136 86 A CA -0.963 51.176 52.037 0.170 0.000 0.710 86 A CB 1.296 20.381 19.000 0.143 0.000 1.303 86 A HN -0.162 nan 8.150 nan 0.000 0.413 87 K N 1.261 121.719 120.400 0.097 0.000 2.248 87 K HA 0.473 4.793 4.320 -0.000 0.000 0.281 87 K C -1.038 175.573 176.600 0.018 0.000 1.054 87 K CA 0.119 56.456 56.287 0.083 0.000 0.903 87 K CB 0.777 33.362 32.500 0.142 0.000 1.077 87 K HN 0.555 nan 8.250 nan 0.000 0.474 88 I N 4.696 125.300 120.570 0.057 0.000 2.306 88 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 88 I C 0.324 176.461 176.117 0.032 0.000 1.036 88 I CA -0.699 60.629 61.300 0.047 0.000 1.221 88 I CB 0.626 38.698 38.000 0.119 0.000 1.385 88 I HN 0.070 nan 8.210 nan 0.000 0.472 89 R N 6.253 126.745 120.500 -0.013 0.000 2.287 89 R HA 0.319 4.658 4.340 -0.000 0.000 0.327 89 R C -0.222 176.063 176.300 -0.024 0.000 1.109 89 R CA -0.349 55.754 56.100 0.004 0.000 1.013 89 R CB 0.252 30.558 30.300 0.010 0.000 1.126 89 R HN 0.604 nan 8.270 nan 0.000 0.503 90 E N -0.133 120.070 120.200 0.006 0.000 2.349 90 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 90 E C 0.754 177.350 176.600 -0.007 0.000 1.064 90 E CA 0.081 56.479 56.400 -0.004 0.000 0.886 90 E CB 0.759 30.471 29.700 0.020 0.000 1.036 90 E HN 0.692 nan 8.360 nan 0.000 0.413 91 G N 0.910 109.697 108.800 -0.022 0.000 2.162 91 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 91 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 91 G C -0.107 174.775 174.900 -0.031 0.000 0.976 91 G CA 0.298 45.387 45.100 -0.018 0.000 0.655 91 G HN 0.463 nan 8.290 nan 0.000 0.533 92 V N 0.204 120.080 119.914 -0.064 0.000 2.384 92 V HA 0.753 4.872 4.120 -0.000 0.000 0.287 92 V C -0.136 175.868 176.094 -0.150 0.000 1.020 92 V CA -0.464 61.783 62.300 -0.088 0.000 0.850 92 V CB 1.688 33.445 31.823 -0.110 0.000 0.987 92 V HN 0.356 nan 8.190 nan 0.000 0.436 93 E N 5.114 125.233 120.200 -0.134 0.000 2.145 93 E HA 0.496 4.846 4.350 -0.000 0.000 0.270 93 E C -1.179 175.307 176.600 -0.190 0.000 0.906 93 E CA -0.678 55.615 56.400 -0.177 0.000 0.761 93 E CB 2.034 31.653 29.700 -0.136 0.000 1.116 93 E HN 0.634 nan 8.360 nan 0.000 0.408 94 V N 6.055 125.799 119.914 -0.282 0.000 2.572 94 V HA 0.096 4.216 4.120 -0.000 0.000 0.291 94 V C 1.263 177.261 176.094 -0.161 0.000 1.039 94 V CA 0.223 62.385 62.300 -0.231 0.000 1.055 94 V CB 0.936 32.581 31.823 -0.298 0.000 0.969 94 V HN 0.766 nan 8.190 nan 0.000 0.482 95 R N 2.729 123.221 120.500 -0.012 0.000 2.250 95 R HA 0.239 4.579 4.340 -0.000 0.000 0.194 95 R C 0.422 176.815 176.300 0.155 0.000 0.927 95 R CA 0.626 56.763 56.100 0.062 0.000 1.052 95 R CB 0.582 30.900 30.300 0.030 0.000 1.055 95 R HN 0.756 nan 8.270 nan 0.000 0.537 96 S N -0.041 115.749 115.700 0.151 0.000 2.587 96 S HA 0.550 5.019 4.470 -0.000 0.000 0.269 96 S C -0.980 173.699 174.600 0.132 0.000 1.154 96 S CA -0.944 57.341 58.200 0.143 0.000 0.824 96 S CB 1.773 65.021 63.200 0.080 0.000 1.118 96 S HN 0.062 nan 8.310 nan 0.000 0.462 97 I N 1.050 121.678 120.570 0.098 0.000 2.500 97 I HA 0.510 4.679 4.170 -0.000 0.000 0.286 97 I C -0.770 175.422 176.117 0.124 0.000 1.063 97 I CA -0.381 60.977 61.300 0.096 0.000 1.062 97 I CB 2.064 40.079 38.000 0.026 0.000 1.223 97 I HN 0.729 nan 8.210 nan 0.000 0.435 98 K N 7.260 127.775 120.400 0.192 0.000 2.397 98 K HA 0.441 4.760 4.320 -0.000 0.000 0.253 98 K C -0.807 175.958 176.600 0.276 0.000 0.932 98 K CA -0.846 55.556 56.287 0.191 0.000 0.795 98 K CB 1.535 34.106 32.500 0.118 0.000 1.159 98 K HN 0.454 nan 8.250 nan 0.000 0.424 99 K N 2.917 123.451 120.400 0.223 0.000 2.297 99 K HA 0.154 4.474 4.320 -0.000 0.000 0.286 99 K C -0.347 176.186 176.600 -0.112 0.000 1.053 99 K CA -0.376 55.889 56.287 -0.036 0.000 0.940 99 K CB 1.050 33.505 32.500 -0.073 0.000 1.019 99 K HN 0.731 nan 8.250 nan 0.000 0.475 100 T N -1.689 112.747 114.554 -0.197 0.000 2.841 100 T HA 0.295 4.645 4.350 -0.000 0.000 0.276 100 T C 1.581 176.171 174.700 -0.183 0.000 1.003 100 T CA 0.030 62.054 62.100 -0.126 0.000 0.995 100 T CB 1.164 69.996 68.868 -0.060 0.000 1.260 100 T HN 0.564 nan 8.240 nan 0.000 0.581 101 Q N 0.235 119.959 119.800 -0.126 0.000 2.030 101 Q HA 0.086 4.425 4.340 -0.000 0.000 0.204 101 Q C 2.525 178.435 176.000 -0.150 0.000 0.986 101 Q CA 2.418 58.148 55.803 -0.122 0.000 0.843 101 Q CB -1.824 26.864 28.738 -0.084 0.000 0.904 101 Q HN 1.112 nan 8.270 nan 0.000 0.420 102 G N -1.506 107.210 108.800 -0.140 0.000 2.625 102 G HA2 0.355 4.315 3.960 -0.000 0.000 0.214 102 G HA3 0.355 4.315 3.960 -0.000 0.000 0.214 102 G C 1.102 175.883 174.900 -0.198 0.000 1.132 102 G CA 1.171 46.185 45.100 -0.142 0.000 0.782 102 G HN 1.457 nan 8.290 nan 0.000 0.538 103 G N -1.012 107.612 108.800 -0.295 0.000 1.775 103 G HA2 0.189 4.149 3.960 -0.000 0.000 0.059 103 G HA3 0.189 4.149 3.960 -0.000 0.000 0.059 103 G C -0.792 173.636 174.900 -0.787 0.000 1.152 103 G CA -0.569 44.237 45.100 -0.491 0.000 1.107 103 G HN 0.284 nan 8.290 nan 0.000 0.323 104 F N 1.343 121.311 119.950 0.029 0.000 2.601 104 F HA 0.665 5.191 4.527 -0.000 0.000 0.309 104 F C -1.351 174.533 175.800 0.139 0.000 1.089 104 F CA -0.681 57.361 58.000 0.069 0.000 0.940 104 F CB 2.513 41.549 39.000 0.060 0.000 1.273 104 F HN 0.162 nan 8.300 nan 0.000 0.450 105 D N 2.264 122.858 120.400 0.324 0.000 2.217 105 D HA 0.611 5.251 4.640 -0.000 0.000 0.243 105 D C -0.771 175.633 176.300 0.174 0.000 1.054 105 D CA 0.011 54.163 54.000 0.253 0.000 0.838 105 D CB 1.566 42.498 40.800 0.221 0.000 1.162 105 D HN 0.311 nan 8.370 nan 0.000 0.472 106 I N 3.072 123.699 120.570 0.096 0.000 2.464 106 I HA 0.137 4.307 4.170 -0.000 0.000 0.277 106 I C -0.260 175.892 176.117 0.058 0.000 1.040 106 I CA -0.824 60.524 61.300 0.080 0.000 1.153 106 I CB 0.978 39.016 38.000 0.063 0.000 1.274 106 I HN 0.052 nan 8.210 nan 0.000 0.469 107 E N 4.773 125.009 120.200 0.060 0.000 2.324 107 E HA 0.263 4.612 4.350 -0.000 0.000 0.271 107 E C 0.355 176.978 176.600 0.038 0.000 1.028 107 E CA -0.016 56.416 56.400 0.053 0.000 0.890 107 E CB 1.194 30.925 29.700 0.052 0.000 1.004 107 E HN 0.670 nan 8.360 nan 0.000 0.431 108 T N -1.086 113.497 114.554 0.048 0.000 2.676 108 T HA 0.272 4.622 4.350 -0.000 0.000 0.269 108 T C 0.611 175.327 174.700 0.027 0.000 0.952 108 T CA -0.842 61.266 62.100 0.014 0.000 1.040 108 T CB 0.707 69.577 68.868 0.003 0.000 1.352 108 T HN 0.343 nan 8.240 nan 0.000 0.554 109 N N -0.090 118.617 118.700 0.011 0.000 2.295 109 N HA 0.159 4.898 4.740 -0.000 0.000 0.221 109 N C -0.416 175.118 175.510 0.040 0.000 1.129 109 N CA -0.048 53.011 53.050 0.016 0.000 0.836 109 N CB -0.060 38.424 38.487 -0.005 0.000 1.040 109 N HN 0.825 nan 8.380 nan 0.000 0.494 110 D N 0.288 120.735 120.400 0.078 0.000 3.407 110 D HA 0.142 4.782 4.640 -0.000 0.000 0.291 110 D C -1.307 175.075 176.300 0.136 0.000 1.309 110 D CA -0.214 53.850 54.000 0.107 0.000 0.747 110 D CB -0.045 40.837 40.800 0.137 0.000 1.343 110 D HN 0.011 nan 8.370 nan 0.000 0.631 111 D N -0.311 120.140 120.400 0.085 0.000 10.753 111 D HA -0.143 4.496 4.640 -0.000 0.000 0.356 111 D C -0.671 175.683 176.300 0.090 0.000 3.118 111 D CA 0.638 54.669 54.000 0.052 0.000 2.600 111 D CB -0.224 40.570 40.800 -0.011 0.000 1.206 111 D HN 0.236 nan 8.370 nan 0.000 0.947 112 T N 1.517 116.078 114.554 0.012 0.000 2.832 112 T HA 0.410 4.760 4.350 -0.000 0.000 0.296 112 T C -0.017 174.577 174.700 -0.178 0.000 0.968 112 T CA -0.152 61.924 62.100 -0.040 0.000 1.107 112 T CB 0.254 69.061 68.868 -0.100 0.000 0.916 112 T HN 0.133 nan 8.240 nan 0.000 0.517 113 Y N 1.715 121.857 120.300 -0.264 0.000 2.453 113 Y HA 0.415 4.965 4.550 -0.000 0.000 0.326 113 Y C 0.955 176.615 175.900 -0.399 0.000 1.186 113 Y CA -0.752 57.225 58.100 -0.205 0.000 1.200 113 Y CB 1.136 39.587 38.460 -0.014 0.000 1.247 113 Y HN 0.593 nan 8.280 nan 0.000 0.482 114 H N 0.430 119.674 119.070 0.290 0.000 2.717 114 H HA 0.829 5.385 4.556 -0.000 0.000 0.366 114 H C -1.119 174.355 175.328 0.243 0.000 1.132 114 H CA -0.977 55.195 56.048 0.206 0.000 1.180 114 H CB 1.896 31.721 29.762 0.105 0.000 1.678 114 H HN 0.714 nan 8.280 nan 0.000 0.537 115 A N 1.703 124.719 122.820 0.326 0.000 2.594 115 A HA 0.362 4.682 4.320 -0.000 0.000 0.295 115 A C 0.265 177.948 177.584 0.164 0.000 1.071 115 A CA -0.751 51.437 52.037 0.253 0.000 0.685 115 A CB 1.727 20.875 19.000 0.247 0.000 1.285 115 A HN 0.675 nan 8.150 nan 0.000 0.405 116 K N -0.464 119.924 120.400 -0.020 0.000 2.076 116 K HA 0.117 4.437 4.320 -0.000 0.000 0.204 116 K C -0.673 175.701 176.600 -0.378 0.000 1.051 116 K CA 1.476 57.547 56.287 -0.360 0.000 0.949 116 K CB -0.059 32.028 32.500 -0.689 0.000 0.726 116 K HN 0.639 nan 8.250 nan 0.000 0.443 117 Y N -1.077 119.353 120.300 0.216 0.000 2.553 117 Y HA 0.481 5.030 4.550 -0.000 0.000 0.347 117 Y C -0.616 175.326 175.900 0.071 0.000 1.019 117 Y CA -1.555 56.675 58.100 0.216 0.000 1.032 117 Y CB 1.839 40.332 38.460 0.056 0.000 1.284 117 Y HN -0.317 nan 8.280 nan 0.000 0.466 118 V N 3.208 123.194 119.914 0.121 0.000 2.841 118 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 118 V C -1.592 174.531 176.094 0.050 0.000 1.090 118 V CA -0.831 61.460 62.300 -0.015 0.000 0.930 118 V CB 1.768 33.465 31.823 -0.210 0.000 1.014 118 V HN 0.728 nan 8.190 nan 0.000 0.425 119 I N 6.781 127.371 120.570 0.033 0.000 2.418 119 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 119 I C -0.708 175.417 176.117 0.013 0.000 1.008 119 I CA -0.691 60.642 61.300 0.056 0.000 1.104 119 I CB 1.883 39.897 38.000 0.023 0.000 1.264 119 I HN 0.437 nan 8.210 nan 0.000 0.438 120 I N 5.953 126.543 120.570 0.033 0.000 2.301 120 I HA 0.183 4.352 4.170 -0.000 0.000 0.292 120 I C 0.768 176.903 176.117 0.030 0.000 1.046 120 I CA -0.014 61.314 61.300 0.047 0.000 1.282 120 I CB 0.645 38.696 38.000 0.085 0.000 1.409 120 I HN 0.605 nan 8.210 nan 0.000 0.484 121 T N -0.247 114.300 114.554 -0.010 0.000 3.741 121 T HA 0.094 4.443 4.350 -0.000 0.000 0.242 121 T C 0.857 175.522 174.700 -0.058 0.000 1.042 121 T CA -0.407 61.674 62.100 -0.031 0.000 1.278 121 T CB -0.387 68.438 68.868 -0.072 0.000 0.994 121 T HN 0.610 nan 8.240 nan 0.000 0.594 122 T N -1.467 113.072 114.554 -0.024 0.000 3.194 122 T HA 0.469 4.819 4.350 -0.000 0.000 0.251 122 T C 1.731 176.412 174.700 -0.032 0.000 1.132 122 T CA 0.327 62.391 62.100 -0.060 0.000 1.028 122 T CB -0.647 68.184 68.868 -0.060 0.000 0.976 122 T HN 1.118 nan 8.240 nan 0.000 0.535 123 G N 1.895 110.695 108.800 -0.000 0.000 2.627 123 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.312 123 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.312 123 G C 0.144 175.055 174.900 0.018 0.000 1.299 123 G CA 1.061 46.175 45.100 0.024 0.000 0.989 123 G HN 1.527 nan 8.290 nan 0.000 0.547 124 T N -4.238 110.325 114.554 0.016 0.000 2.864 124 T HA 0.678 5.028 4.350 -0.000 0.000 0.299 124 T C -0.382 174.297 174.700 -0.035 0.000 1.166 124 T CA 0.579 62.670 62.100 -0.016 0.000 1.007 124 T CB 2.130 71.017 68.868 0.032 0.000 1.219 124 T HN 1.490 nan 8.240 nan 0.000 0.506 125 T N 0.714 115.205 114.554 -0.105 0.000 2.932 125 T HA 0.467 4.816 4.350 -0.000 0.000 0.289 125 T C -0.305 174.254 174.700 -0.235 0.000 1.039 125 T CA -0.777 61.203 62.100 -0.200 0.000 1.024 125 T CB 0.452 69.118 68.868 -0.337 0.000 1.090 125 T HN 0.858 nan 8.240 nan 0.000 0.496 126 H N 1.926 120.878 119.070 -0.198 0.000 2.815 126 H HA 0.343 4.899 4.556 -0.000 0.000 0.350 126 H C 0.041 175.143 175.328 -0.376 0.000 1.080 126 H CA -0.355 55.551 56.048 -0.237 0.000 1.433 126 H CB 0.449 30.042 29.762 -0.283 0.000 1.432 126 H HN 0.498 nan 8.280 nan 0.000 0.592 127 K N 2.011 122.314 120.400 -0.162 0.000 2.144 127 K HA 0.126 4.446 4.320 -0.000 0.000 0.270 127 K C -0.576 175.916 176.600 -0.180 0.000 1.005 127 K CA -0.645 55.526 56.287 -0.194 0.000 0.932 127 K CB 0.659 33.126 32.500 -0.055 0.000 1.021 127 K HN 0.654 nan 8.250 nan 0.000 0.462 128 H N 4.313 123.387 119.070 0.008 0.000 2.467 128 H HA 0.087 4.643 4.556 -0.000 0.000 0.331 128 H C 1.233 176.604 175.328 0.071 0.000 1.120 128 H CA -0.235 55.866 56.048 0.089 0.000 1.270 128 H CB 1.569 31.332 29.762 0.001 0.000 1.466 128 H HN 0.617 nan 8.280 nan 0.000 0.504 129 L N 1.927 123.288 121.223 0.229 0.000 1.989 129 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 129 L C 1.518 178.438 176.870 0.084 0.000 1.071 129 L CA 1.717 56.626 54.840 0.115 0.000 0.749 129 L CB -0.302 41.813 42.059 0.094 0.000 0.890 129 L HN 1.028 nan 8.230 nan 0.000 0.431 130 G N -0.426 108.429 108.800 0.091 0.000 2.130 130 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.216 130 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.216 130 G C 0.049 174.973 174.900 0.039 0.000 0.999 130 G CA 0.094 45.223 45.100 0.048 0.000 0.686 130 G HN 0.353 nan 8.290 nan 0.000 0.515 131 V N -3.036 116.908 119.914 0.051 0.000 2.975 131 V HA 0.805 4.925 4.120 -0.000 0.000 0.318 131 V C 0.829 176.954 176.094 0.052 0.000 1.077 131 V CA -1.253 61.076 62.300 0.049 0.000 1.000 131 V CB 1.744 33.599 31.823 0.055 0.000 1.066 131 V HN 0.389 nan 8.190 nan 0.000 0.452 132 K N 0.861 121.292 120.400 0.051 0.000 2.416 132 K HA 0.445 4.765 4.320 -0.000 0.000 0.283 132 K C 1.102 177.762 176.600 0.100 0.000 1.037 132 K CA 1.067 57.390 56.287 0.061 0.000 0.995 132 K CB 0.200 32.731 32.500 0.052 0.000 0.938 132 K HN 1.597 nan 8.250 nan 0.000 0.475 133 G N 3.131 112.010 108.800 0.133 0.000 2.213 133 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.226 133 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.226 133 G C 0.790 175.860 174.900 0.283 0.000 0.992 133 G CA 0.389 45.657 45.100 0.280 0.000 0.632 133 G HN 0.765 nan 8.290 nan 0.000 0.511 134 E N 0.735 121.028 120.200 0.154 0.000 2.047 134 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 134 E C 2.501 179.192 176.600 0.152 0.000 0.987 134 E CA 1.674 58.158 56.400 0.141 0.000 0.799 134 E CB -0.156 29.609 29.700 0.109 0.000 0.752 134 E HN 0.469 nan 8.360 nan 0.000 0.449 135 S N 0.977 116.723 115.700 0.076 0.000 2.335 135 S HA -0.194 4.276 4.470 -0.000 0.000 0.216 135 S C 1.622 176.256 174.600 0.057 0.000 1.032 135 S CA 1.436 59.660 58.200 0.040 0.000 1.000 135 S CB -0.393 62.789 63.200 -0.031 0.000 0.928 135 S HN 0.498 nan 8.310 nan 0.000 0.434 136 E N -0.211 119.966 120.200 -0.037 0.000 2.526 136 E HA -0.158 4.192 4.350 -0.000 0.000 0.205 136 E C 0.154 176.483 176.600 -0.452 0.000 1.104 136 E CA 1.048 57.310 56.400 -0.230 0.000 0.899 136 E CB -0.242 29.258 29.700 -0.335 0.000 0.838 136 E HN 0.627 nan 8.360 nan 0.000 0.564 137 Y N -0.908 119.441 120.300 0.083 0.000 2.728 137 Y HA 0.215 4.765 4.550 -0.000 0.000 0.256 137 Y C -0.202 175.752 175.900 0.090 0.000 1.112 137 Y CA -1.320 56.816 58.100 0.061 0.000 1.240 137 Y CB 0.406 38.884 38.460 0.031 0.000 1.337 137 Y HN 0.082 nan 8.280 nan 0.000 0.559 138 F N 1.600 121.603 119.950 0.090 0.000 2.578 138 F HA 0.431 4.958 4.527 -0.000 0.000 0.381 138 F C 1.287 177.124 175.800 0.061 0.000 1.069 138 F CA 1.046 59.092 58.000 0.077 0.000 1.231 138 F CB 0.478 39.535 39.000 0.095 0.000 1.086 138 F HN 0.332 nan 8.300 nan 0.000 0.564 139 G N 4.840 113.265 108.800 -0.625 0.000 2.179 139 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 139 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 139 G C 0.663 175.448 174.900 -0.190 0.000 0.977 139 G CA 0.418 45.197 45.100 -0.535 0.000 0.641 139 G HN 0.671 nan 8.290 nan 0.000 0.533 140 K N -0.377 119.990 120.400 -0.055 0.000 2.758 140 K HA 0.521 4.841 4.320 -0.000 0.000 0.208 140 K C 1.418 178.083 176.600 0.108 0.000 1.091 140 K CA 0.321 56.638 56.287 0.049 0.000 1.059 140 K CB 0.918 33.504 32.500 0.142 0.000 0.801 140 K HN 1.021 nan 8.250 nan 0.000 0.470 141 G N 0.186 109.050 108.800 0.105 0.000 2.797 141 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.195 141 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.195 141 G C 0.331 175.184 174.900 -0.078 0.000 1.026 141 G CA -0.603 44.607 45.100 0.184 0.000 0.759 141 G HN 0.233 nan 8.290 nan 0.000 0.475 142 T N 1.175 115.674 114.554 -0.092 0.000 2.904 142 T HA 0.640 4.990 4.350 -0.000 0.000 0.290 142 T C -0.025 174.493 174.700 -0.302 0.000 1.018 142 T CA 1.037 63.015 62.100 -0.205 0.000 1.075 142 T CB 1.530 70.409 68.868 0.017 0.000 0.986 142 T HN 1.040 nan 8.240 nan 0.000 0.523 143 S N 0.457 115.822 115.700 -0.560 0.000 2.611 143 S HA 0.426 4.895 4.470 -0.000 0.000 0.270 143 S C -1.749 172.458 174.600 -0.654 0.000 1.131 143 S CA -0.644 57.275 58.200 -0.469 0.000 0.826 143 S CB 0.538 63.322 63.200 -0.693 0.000 1.095 143 S HN 0.642 nan 8.310 nan 0.000 0.461 144 Y N 0.629 120.803 120.300 -0.210 0.000 2.707 144 Y HA 0.487 5.037 4.550 -0.000 0.000 0.249 144 Y C 0.401 176.083 175.900 -0.363 0.000 1.166 144 Y CA -0.614 57.211 58.100 -0.457 0.000 1.184 144 Y CB 1.135 39.153 38.460 -0.738 0.000 1.240 144 Y HN 0.634 nan 8.280 nan 0.000 0.547 145 C N 1.126 120.517 119.300 0.151 0.000 2.982 145 C HA 0.363 4.822 4.460 -0.000 0.000 0.372 145 C C 1.495 176.783 174.990 0.497 0.000 1.061 145 C CA -0.042 59.156 59.018 0.300 0.000 1.309 145 C CB -0.560 27.296 27.740 0.192 0.000 1.766 145 C HN 0.540 nan 8.230 nan 0.000 0.504 146 S N 2.789 118.767 115.700 0.464 0.000 2.399 146 S HA -0.183 4.286 4.470 -0.000 0.000 0.231 146 S C 1.662 176.371 174.600 0.181 0.000 1.022 146 S CA 2.161 60.416 58.200 0.091 0.000 0.983 146 S CB -0.698 62.378 63.200 -0.207 0.000 0.803 146 S HN 1.229 nan 8.310 nan 0.000 0.480 147 T N -0.878 113.787 114.554 0.185 0.000 2.915 147 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 147 T C 1.925 176.721 174.700 0.160 0.000 1.071 147 T CA 1.167 63.353 62.100 0.144 0.000 1.132 147 T CB -1.231 67.697 68.868 0.100 0.000 0.878 147 T HN 0.567 nan 8.240 nan 0.000 0.479 148 C N 1.756 121.189 119.300 0.222 0.000 2.544 148 C HA 0.147 4.607 4.460 -0.000 0.000 0.280 148 C C 2.187 177.392 174.990 0.359 0.000 1.295 148 C CA 0.357 59.509 59.018 0.223 0.000 1.702 148 C CB -0.522 27.344 27.740 0.210 0.000 2.090 148 C HN 0.580 nan 8.230 nan 0.000 0.493 149 D N 0.155 120.837 120.400 0.469 0.000 2.433 149 D HA 0.114 4.754 4.640 -0.000 0.000 0.211 149 D C 1.973 178.670 176.300 0.662 0.000 1.114 149 D CA 0.635 54.956 54.000 0.535 0.000 0.837 149 D CB -0.366 40.695 40.800 0.434 0.000 0.984 149 D HN 0.510 nan 8.370 nan 0.000 0.505 150 G N 1.620 110.759 108.800 0.564 0.000 2.440 150 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.218 150 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.218 150 G C 1.542 176.668 174.900 0.377 0.000 1.154 150 G CA 1.032 46.373 45.100 0.402 0.000 0.767 150 G HN 0.402 nan 8.290 nan 0.000 0.552 151 Y N 0.771 121.052 120.300 -0.033 0.000 2.384 151 Y HA 0.040 4.590 4.550 -0.000 0.000 0.289 151 Y C 2.205 178.026 175.900 -0.132 0.000 1.152 151 Y CA 0.577 58.476 58.100 -0.335 0.000 1.258 151 Y CB -0.690 37.591 38.460 -0.299 0.000 0.979 151 Y HN 0.156 nan 8.280 nan 0.000 0.549 152 L N -0.864 119.848 121.223 -0.852 0.000 2.046 152 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 152 L C 1.214 177.766 176.870 -0.529 0.000 1.077 152 L CA 1.318 55.634 54.840 -0.872 0.000 0.747 152 L CB -0.595 40.914 42.059 -0.916 0.000 0.896 152 L HN 0.195 nan 8.230 nan 0.000 0.432 153 F N 0.181 120.099 119.950 -0.054 0.000 2.696 153 F HA 0.092 4.618 4.527 -0.000 0.000 0.296 153 F C 1.138 177.004 175.800 0.109 0.000 1.181 153 F CA -0.283 57.747 58.000 0.051 0.000 1.411 153 F CB -0.753 38.330 39.000 0.139 0.000 1.014 153 F HN -0.086 nan 8.300 nan 0.000 0.512 154 K N 1.286 121.786 120.400 0.167 0.000 2.245 154 K HA 0.316 4.636 4.320 -0.000 0.000 0.281 154 K C 1.117 177.812 176.600 0.158 0.000 1.079 154 K CA 0.880 57.302 56.287 0.224 0.000 1.000 154 K CB -0.570 31.948 32.500 0.031 0.000 1.038 154 K HN 0.524 nan 8.250 nan 0.000 0.430 155 G N 3.135 112.045 108.800 0.184 0.000 2.192 155 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.193 155 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.193 155 G C -0.293 174.668 174.900 0.102 0.000 0.999 155 G CA -0.256 44.912 45.100 0.113 0.000 0.659 155 G HN 0.557 nan 8.290 nan 0.000 0.503 156 K N -0.072 120.416 120.400 0.147 0.000 2.288 156 K HA 0.705 5.025 4.320 -0.000 0.000 0.234 156 K C 0.078 176.753 176.600 0.126 0.000 1.037 156 K CA -1.110 55.264 56.287 0.146 0.000 0.914 156 K CB 0.845 33.475 32.500 0.217 0.000 1.197 156 K HN 0.058 nan 8.250 nan 0.000 0.471 157 R N 1.101 121.660 120.500 0.099 0.000 2.357 157 R HA 0.352 4.692 4.340 -0.000 0.000 0.296 157 R C -0.111 176.202 176.300 0.020 0.000 1.052 157 R CA -0.548 55.581 56.100 0.048 0.000 0.988 157 R CB 0.513 30.832 30.300 0.031 0.000 1.025 157 R HN 0.516 nan 8.270 nan 0.000 0.469 158 V N -1.599 118.302 119.914 -0.022 0.000 3.114 158 V HA 0.740 4.860 4.120 -0.000 0.000 0.308 158 V C -0.744 175.317 176.094 -0.054 0.000 1.168 158 V CA -1.052 61.207 62.300 -0.069 0.000 1.015 158 V CB 2.337 34.103 31.823 -0.095 0.000 1.050 158 V HN 0.467 nan 8.190 nan 0.000 0.433 159 V N 2.383 122.270 119.914 -0.045 0.000 2.686 159 V HA 0.836 4.955 4.120 -0.000 0.000 0.306 159 V C -0.151 175.942 176.094 -0.002 0.000 1.065 159 V CA 0.631 62.906 62.300 -0.042 0.000 0.894 159 V CB 2.286 34.081 31.823 -0.047 0.000 1.004 159 V HN 1.564 nan 8.190 nan 0.000 0.424 160 T N 5.933 120.476 114.554 -0.018 0.000 2.770 160 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 160 T C -0.515 174.176 174.700 -0.015 0.000 0.988 160 T CA -0.688 61.441 62.100 0.048 0.000 0.957 160 T CB 1.024 69.915 68.868 0.039 0.000 0.930 160 T HN 0.499 nan 8.240 nan 0.000 0.443 161 I N 3.026 123.606 120.570 0.017 0.000 2.337 161 I HA 0.608 4.778 4.170 -0.000 0.000 0.291 161 I C 1.072 177.207 176.117 0.030 0.000 1.046 161 I CA 0.164 61.454 61.300 -0.018 0.000 1.324 161 I CB -0.217 37.774 38.000 -0.016 0.000 1.409 161 I HN 1.212 nan 8.210 nan 0.000 0.494 162 G N 4.008 112.793 108.800 -0.025 0.000 3.326 162 G HA2 0.093 4.053 3.960 -0.000 0.000 0.681 162 G HA3 0.093 4.053 3.960 -0.000 0.000 0.681 162 G C 0.077 174.949 174.900 -0.047 0.000 1.255 162 G CA -0.517 44.592 45.100 0.015 0.000 0.976 162 G HN 0.989 nan 8.290 nan 0.000 0.563 163 G N 0.594 109.361 108.800 -0.054 0.000 3.605 163 G HA2 0.639 4.599 3.960 -0.000 0.000 0.277 163 G HA3 0.639 4.599 3.960 -0.000 0.000 0.277 163 G C 0.986 175.981 174.900 0.157 0.000 1.093 163 G CA 0.982 46.067 45.100 -0.025 0.000 0.821 163 G HN 1.296 nan 8.290 nan 0.000 0.532 164 G N 0.180 109.039 108.800 0.099 0.000 2.570 164 G HA2 0.125 4.085 3.960 -0.000 0.000 0.276 164 G HA3 0.125 4.085 3.960 -0.000 0.000 0.276 164 G C 0.964 175.910 174.900 0.077 0.000 1.346 164 G CA -0.402 44.768 45.100 0.115 0.000 1.034 164 G HN 0.105 nan 8.290 nan 0.000 0.512 165 N N -0.406 118.358 118.700 0.107 0.000 2.104 165 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 165 N C 2.601 178.033 175.510 -0.129 0.000 1.024 165 N CA 1.502 54.614 53.050 0.103 0.000 0.853 165 N CB -0.344 38.290 38.487 0.245 0.000 1.008 165 N HN 0.359 nan 8.380 nan 0.000 0.424 166 S N 0.182 115.824 115.700 -0.096 0.000 2.343 166 S HA -0.080 4.390 4.470 -0.000 0.000 0.219 166 S C 2.084 176.342 174.600 -0.570 0.000 1.033 166 S CA 1.389 59.437 58.200 -0.254 0.000 1.014 166 S CB -0.861 62.290 63.200 -0.081 0.000 0.915 166 S HN 0.548 nan 8.310 nan 0.000 0.435 167 G N 1.420 109.955 108.800 -0.442 0.000 2.440 167 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.218 167 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.218 167 G C 1.567 176.256 174.900 -0.352 0.000 1.154 167 G CA 1.142 45.977 45.100 -0.442 0.000 0.767 167 G HN 0.582 nan 8.290 nan 0.000 0.552 168 A N 0.840 123.502 122.820 -0.264 0.000 1.851 168 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 168 A C 2.364 179.695 177.584 -0.422 0.000 1.195 168 A CA 1.808 53.696 52.037 -0.249 0.000 0.622 168 A CB -0.570 18.320 19.000 -0.182 0.000 0.831 168 A HN 0.475 nan 8.150 nan 0.000 0.444 169 I N -0.202 119.961 120.570 -0.678 0.000 2.567 169 I HA -0.130 4.039 4.170 -0.000 0.000 0.257 169 I C 2.399 178.299 176.117 -0.361 0.000 1.184 169 I CA 1.059 62.003 61.300 -0.593 0.000 1.451 169 I CB -0.458 37.180 38.000 -0.603 0.000 1.089 169 I HN 0.304 nan 8.210 nan 0.000 0.441 170 A N 0.374 122.948 122.820 -0.410 0.000 1.873 170 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 170 A C 2.514 179.927 177.584 -0.286 0.000 1.186 170 A CA 1.546 53.370 52.037 -0.355 0.000 0.616 170 A CB -1.242 17.445 19.000 -0.522 0.000 0.823 170 A HN 0.485 nan 8.150 nan 0.000 0.442 171 A N -0.032 122.630 122.820 -0.264 0.000 1.902 171 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 171 A C 2.117 179.586 177.584 -0.191 0.000 1.181 171 A CA 1.518 53.430 52.037 -0.208 0.000 0.623 171 A CB -0.630 18.279 19.000 -0.152 0.000 0.818 171 A HN 0.484 nan 8.150 nan 0.000 0.443 172 I N 0.768 121.233 120.570 -0.175 0.000 2.286 172 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 172 I C 2.889 178.921 176.117 -0.142 0.000 1.115 172 I CA 1.598 62.822 61.300 -0.127 0.000 1.392 172 I CB -0.239 37.706 38.000 -0.093 0.000 1.065 172 I HN 0.532 nan 8.210 nan 0.000 0.418 173 S N 0.847 116.450 115.700 -0.162 0.000 2.368 173 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 173 S C 2.035 176.477 174.600 -0.265 0.000 1.029 173 S CA 0.886 59.004 58.200 -0.136 0.000 0.988 173 S CB -0.480 62.671 63.200 -0.081 0.000 0.838 173 S HN 0.345 nan 8.310 nan 0.000 0.462 174 M N 2.575 121.946 119.600 -0.382 0.000 2.175 174 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 174 M C 2.492 178.325 176.300 -0.779 0.000 1.063 174 M CA 1.470 56.301 55.300 -0.782 0.000 1.119 174 M CB -0.770 31.523 32.600 -0.512 0.000 1.377 174 M HN 0.622 nan 8.290 nan 0.000 0.415 175 S N 0.162 115.623 115.700 -0.398 0.000 2.559 175 S HA -0.126 4.344 4.470 -0.000 0.000 0.250 175 S C 1.316 175.777 174.600 -0.231 0.000 0.977 175 S CA 0.965 59.010 58.200 -0.259 0.000 0.958 175 S CB -0.445 62.666 63.200 -0.148 0.000 0.751 175 S HN 0.415 nan 8.310 nan 0.000 0.534 176 E N 0.286 120.291 120.200 -0.325 0.000 2.447 176 E HA 0.094 4.444 4.350 -0.000 0.000 0.195 176 E C 0.680 177.254 176.600 -0.042 0.000 1.028 176 E CA 0.551 56.864 56.400 -0.146 0.000 0.876 176 E CB 0.146 29.810 29.700 -0.060 0.000 0.885 176 E HN 1.037 nan 8.360 nan 0.000 0.500 177 Y N -2.277 118.032 120.300 0.015 0.000 2.729 177 Y HA 0.268 4.817 4.550 -0.000 0.000 0.266 177 Y C 0.563 176.483 175.900 0.033 0.000 1.064 177 Y CA -0.960 57.157 58.100 0.028 0.000 1.251 177 Y CB -0.616 37.870 38.460 0.042 0.000 1.379 177 Y HN -0.206 nan 8.280 nan 0.000 0.569 178 V N -0.727 119.179 119.914 -0.014 0.000 3.336 178 V HA 0.570 4.690 4.120 -0.000 0.000 0.314 178 V C 1.147 177.261 176.094 0.033 0.000 1.088 178 V CA -0.587 61.752 62.300 0.065 0.000 1.033 178 V CB 1.814 33.617 31.823 -0.034 0.000 1.181 178 V HN 0.029 nan 8.190 nan 0.000 0.449 179 K N 0.891 121.318 120.400 0.046 0.000 2.005 179 K HA 0.151 4.471 4.320 -0.000 0.000 0.206 179 K C 0.657 177.260 176.600 0.004 0.000 1.044 179 K CA 1.588 57.894 56.287 0.031 0.000 0.942 179 K CB -0.055 32.471 32.500 0.042 0.000 0.727 179 K HN 1.083 nan 8.250 nan 0.000 0.439 180 N N -1.612 117.085 118.700 -0.005 0.000 2.823 180 N HA 0.274 5.013 4.740 -0.000 0.000 0.251 180 N C -1.631 173.855 175.510 -0.040 0.000 1.392 180 N CA -0.780 52.257 53.050 -0.021 0.000 0.864 180 N CB 1.908 40.391 38.487 -0.008 0.000 1.481 180 N HN -0.173 nan 8.380 nan 0.000 0.508 181 V N 0.108 119.992 119.914 -0.050 0.000 2.733 181 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 181 V C -0.731 175.327 176.094 -0.059 0.000 1.084 181 V CA -0.447 61.812 62.300 -0.068 0.000 0.905 181 V CB 1.740 33.501 31.823 -0.103 0.000 1.010 181 V HN 0.827 nan 8.190 nan 0.000 0.424 182 T N 5.686 120.199 114.554 -0.069 0.000 2.809 182 T HA 0.638 4.988 4.350 -0.000 0.000 0.284 182 T C -0.196 174.420 174.700 -0.141 0.000 0.992 182 T CA -0.197 61.852 62.100 -0.086 0.000 0.957 182 T CB 1.020 69.847 68.868 -0.068 0.000 0.942 182 T HN 0.405 nan 8.240 nan 0.000 0.439 183 I N 3.356 123.804 120.570 -0.203 0.000 2.532 183 I HA 0.454 4.623 4.170 -0.000 0.000 0.292 183 I C -0.112 175.751 176.117 -0.423 0.000 1.014 183 I CA -0.712 60.390 61.300 -0.330 0.000 1.340 183 I CB 1.094 38.791 38.000 -0.505 0.000 1.422 183 I HN 0.476 nan 8.210 nan 0.000 0.528 184 I N 4.358 124.691 120.570 -0.395 0.000 2.493 184 I HA 0.190 4.359 4.170 -0.000 0.000 0.279 184 I C -0.608 175.323 176.117 -0.310 0.000 1.045 184 I CA -0.496 60.571 61.300 -0.389 0.000 1.106 184 I CB 1.560 39.354 38.000 -0.345 0.000 1.216 184 I HN 0.484 nan 8.210 nan 0.000 0.459 185 E N 4.327 124.316 120.200 -0.351 0.000 2.197 185 E HA 0.129 4.479 4.350 -0.000 0.000 0.281 185 E C 0.105 176.693 176.600 -0.019 0.000 0.995 185 E CA -0.184 56.120 56.400 -0.161 0.000 0.808 185 E CB 1.008 30.629 29.700 -0.132 0.000 1.093 185 E HN 0.426 nan 8.360 nan 0.000 0.394 186 Y N 4.609 124.873 120.300 -0.059 0.000 2.184 186 Y HA 0.066 4.616 4.550 -0.000 0.000 0.290 186 Y C 0.703 176.603 175.900 -0.001 0.000 1.129 186 Y CA 0.868 58.953 58.100 -0.024 0.000 1.144 186 Y CB 0.140 38.599 38.460 -0.002 0.000 0.995 186 Y HN 0.549 nan 8.280 nan 0.000 0.513 187 M N 2.000 121.699 119.600 0.165 0.000 2.250 187 M HA 0.054 4.534 4.480 -0.000 0.000 0.325 187 M C -1.424 174.876 176.300 0.001 0.000 1.084 187 M CA -2.126 53.216 55.300 0.070 0.000 1.161 187 M CB 0.492 33.179 32.600 0.145 0.000 1.481 187 M HN 0.048 nan 8.290 nan 0.000 0.449 188 P HA -0.158 nan 4.420 nan 0.000 0.216 188 P C -0.260 177.046 177.300 0.010 0.000 1.153 188 P CA 1.640 64.728 63.100 -0.020 0.000 0.848 188 P CB -0.132 31.556 31.700 -0.020 0.000 0.787 189 K N -0.586 119.841 120.400 0.045 0.000 2.267 189 K HA 0.139 4.459 4.320 -0.000 0.000 0.236 189 K C -0.168 176.483 176.600 0.085 0.000 1.030 189 K CA -1.131 55.196 56.287 0.068 0.000 0.930 189 K CB -0.376 32.189 32.500 0.108 0.000 1.182 189 K HN -0.078 nan 8.250 nan 0.000 0.474 190 Y N 0.388 120.655 120.300 -0.055 0.000 2.683 190 Y HA -0.024 4.526 4.550 -0.000 0.000 0.340 190 Y C 1.463 177.388 175.900 0.043 0.000 1.245 190 Y CA 0.385 58.406 58.100 -0.132 0.000 1.485 190 Y CB 0.298 38.582 38.460 -0.293 0.000 1.328 190 Y HN 0.312 nan 8.280 nan 0.000 0.603 191 M N 2.370 122.143 119.600 0.289 0.000 2.416 191 M HA 0.167 4.647 4.480 -0.000 0.000 0.337 191 M C -0.638 175.789 176.300 0.212 0.000 1.074 191 M CA -0.064 55.368 55.300 0.221 0.000 0.968 191 M CB -0.498 32.223 32.600 0.203 0.000 1.472 191 M HN 0.679 nan 8.290 nan 0.000 0.539 192 C N 0.853 120.300 119.300 0.245 0.000 2.493 192 C HA 0.711 5.171 4.460 -0.000 0.000 0.326 192 C C 0.588 175.697 174.990 0.198 0.000 1.200 192 C CA -1.145 58.025 59.018 0.253 0.000 1.739 192 C CB 0.809 28.736 27.740 0.312 0.000 2.300 192 C HN 0.639 nan 8.230 nan 0.000 0.500 193 E N 2.251 122.560 120.200 0.182 0.000 2.492 193 E HA -0.153 4.197 4.350 -0.000 0.000 0.266 193 E C 0.905 177.495 176.600 -0.016 0.000 1.047 193 E CA 0.057 56.483 56.400 0.044 0.000 0.968 193 E CB 0.434 30.109 29.700 -0.043 0.000 0.960 193 E HN 0.779 nan 8.360 nan 0.000 0.452 194 N N 2.432 121.090 118.700 -0.069 0.000 2.132 194 N HA -0.281 4.459 4.740 -0.000 0.000 0.191 194 N C 1.651 177.090 175.510 -0.117 0.000 1.015 194 N CA 1.757 54.742 53.050 -0.108 0.000 0.864 194 N CB -0.292 38.132 38.487 -0.105 0.000 1.006 194 N HN 0.648 nan 8.380 nan 0.000 0.430 195 A N 0.011 122.728 122.820 -0.171 0.000 1.940 195 A HA -0.161 4.158 4.320 -0.000 0.000 0.219 195 A C 1.741 179.256 177.584 -0.115 0.000 1.176 195 A CA 1.144 53.062 52.037 -0.197 0.000 0.631 195 A CB -0.828 17.977 19.000 -0.325 0.000 0.814 195 A HN 0.432 nan 8.150 nan 0.000 0.446 196 Y N -0.453 119.836 120.300 -0.018 0.000 2.337 196 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 196 Y C 2.543 178.435 175.900 -0.012 0.000 1.123 196 Y CA 0.432 58.532 58.100 -0.001 0.000 1.201 196 Y CB -0.818 37.659 38.460 0.028 0.000 1.011 196 Y HN 0.091 nan 8.280 nan 0.000 0.545 197 V N 0.992 120.947 119.914 0.069 0.000 2.295 197 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 197 V C 2.228 178.263 176.094 -0.098 0.000 1.049 197 V CA 2.302 64.536 62.300 -0.110 0.000 1.024 197 V CB -0.930 30.654 31.823 -0.398 0.000 0.648 197 V HN 0.509 nan 8.190 nan 0.000 0.447 198 Q N -0.722 119.031 119.800 -0.079 0.000 2.435 198 Q HA -0.124 4.216 4.340 -0.000 0.000 0.207 198 Q C 1.792 177.789 176.000 -0.005 0.000 0.956 198 Q CA 1.031 56.800 55.803 -0.057 0.000 0.917 198 Q CB -0.162 28.538 28.738 -0.064 0.000 0.997 198 Q HN 0.486 nan 8.270 nan 0.000 0.497 199 E N 1.308 121.530 120.200 0.037 0.000 2.122 199 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 199 E C 1.958 178.592 176.600 0.058 0.000 0.977 199 E CA 0.411 56.846 56.400 0.058 0.000 0.820 199 E CB 0.053 29.820 29.700 0.113 0.000 0.770 199 E HN 0.441 nan 8.360 nan 0.000 0.462 200 I N 1.018 121.637 120.570 0.082 0.000 2.113 200 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 200 I C 2.325 178.489 176.117 0.079 0.000 1.070 200 I CA 1.240 62.599 61.300 0.100 0.000 1.332 200 I CB -0.176 37.933 38.000 0.182 0.000 1.044 200 I HN 0.024 nan 8.210 nan 0.000 0.402 201 K N 0.725 121.164 120.400 0.065 0.000 2.044 201 K HA -0.273 4.047 4.320 -0.000 0.000 0.210 201 K C 2.155 178.773 176.600 0.030 0.000 1.049 201 K CA 1.633 57.949 56.287 0.048 0.000 0.927 201 K CB -0.250 32.259 32.500 0.014 0.000 0.713 201 K HN 0.209 nan 8.250 nan 0.000 0.443 202 K N 1.380 121.792 120.400 0.020 0.000 2.020 202 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 202 K C 1.942 178.551 176.600 0.016 0.000 1.050 202 K CA 1.607 57.902 56.287 0.013 0.000 0.929 202 K CB 0.006 32.512 32.500 0.010 0.000 0.714 202 K HN 0.046 nan 8.250 nan 0.000 0.443 203 R N 0.346 120.858 120.500 0.019 0.000 2.316 203 R HA 0.051 4.391 4.340 -0.000 0.000 0.202 203 R C 0.068 176.376 176.300 0.014 0.000 1.029 203 R CA 0.567 56.674 56.100 0.011 0.000 1.018 203 R CB -0.160 30.143 30.300 0.004 0.000 0.888 203 R HN 0.370 nan 8.270 nan 0.000 0.471 204 N N 0.327 119.042 118.700 0.026 0.000 2.776 204 N HA -0.188 4.551 4.740 -0.000 0.000 0.249 204 N C -0.789 174.740 175.510 0.031 0.000 1.111 204 N CA 0.885 53.953 53.050 0.029 0.000 0.711 204 N CB -1.345 37.154 38.487 0.019 0.000 1.065 204 N HN 0.286 nan 8.380 nan 0.000 0.556 205 I N 2.591 123.185 120.570 0.040 0.000 2.363 205 I HA 0.116 4.285 4.170 -0.000 0.000 0.292 205 I C -1.458 174.698 176.117 0.066 0.000 1.075 205 I CA -1.279 60.042 61.300 0.036 0.000 1.333 205 I CB 0.549 38.567 38.000 0.029 0.000 1.415 205 I HN -0.170 nan 8.210 nan 0.000 0.502 206 P HA -0.127 nan 4.420 nan 0.000 0.265 206 P C -1.076 176.260 177.300 0.059 0.000 1.187 206 P CA 0.270 63.398 63.100 0.046 0.000 0.766 206 P CB 0.460 32.166 31.700 0.011 0.000 0.820 207 Y N 3.365 123.614 120.300 -0.085 0.000 2.662 207 Y HA 0.365 4.915 4.550 -0.000 0.000 0.358 207 Y C 0.129 175.907 175.900 -0.203 0.000 1.041 207 Y CA -0.896 57.111 58.100 -0.156 0.000 1.184 207 Y CB -0.098 38.237 38.460 -0.208 0.000 1.114 207 Y HN 0.200 nan 8.280 nan 0.000 0.650 208 I N 5.707 126.173 120.570 -0.173 0.000 2.662 208 I HA -0.004 4.165 4.170 -0.000 0.000 0.285 208 I C 0.183 176.180 176.117 -0.202 0.000 1.161 208 I CA 1.058 62.248 61.300 -0.183 0.000 1.415 208 I CB 0.365 38.176 38.000 -0.315 0.000 1.385 208 I HN 0.498 nan 8.210 nan 0.000 0.552 209 M N 4.831 124.375 119.600 -0.094 0.000 2.706 209 M HA 0.266 4.746 4.480 -0.000 0.000 0.304 209 M C 0.936 177.184 176.300 -0.086 0.000 1.217 209 M CA -0.530 54.730 55.300 -0.066 0.000 0.922 209 M CB 1.118 33.705 32.600 -0.021 0.000 1.637 209 M HN 0.557 nan 8.290 nan 0.000 0.492 210 N N -0.085 118.559 118.700 -0.093 0.000 2.708 210 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 210 N C -1.193 174.246 175.510 -0.118 0.000 1.097 210 N CA 0.064 53.033 53.050 -0.134 0.000 0.710 210 N CB -0.157 38.273 38.487 -0.094 0.000 1.032 210 N HN 0.710 nan 8.380 nan 0.000 0.551 211 A N 0.953 123.704 122.820 -0.116 0.000 2.304 211 A HA 0.455 4.775 4.320 -0.000 0.000 0.323 211 A C 0.014 177.610 177.584 0.021 0.000 1.195 211 A CA -0.391 51.602 52.037 -0.073 0.000 0.826 211 A CB 1.377 20.172 19.000 -0.341 0.000 1.184 211 A HN 0.400 nan 8.150 nan 0.000 0.496 212 Q N 3.315 123.191 119.800 0.126 0.000 2.454 212 Q HA 0.456 4.796 4.340 -0.000 0.000 0.255 212 Q C -1.227 174.892 176.000 0.198 0.000 1.034 212 Q CA -0.503 55.432 55.803 0.219 0.000 0.736 212 Q CB 0.984 29.856 28.738 0.224 0.000 1.210 212 Q HN 0.567 nan 8.270 nan 0.000 0.500 213 V N 3.641 123.655 119.914 0.167 0.000 2.625 213 V HA -0.102 4.018 4.120 -0.000 0.000 0.305 213 V C 1.435 177.600 176.094 0.118 0.000 1.055 213 V CA 1.730 64.120 62.300 0.151 0.000 1.209 213 V CB 0.636 32.514 31.823 0.091 0.000 0.877 213 V HN 0.989 nan 8.190 nan 0.000 0.489 214 T N 0.703 115.319 114.554 0.104 0.000 2.969 214 T HA 0.287 4.636 4.350 -0.000 0.000 0.250 214 T C 0.317 175.048 174.700 0.052 0.000 1.021 214 T CA 0.219 62.361 62.100 0.069 0.000 1.003 214 T CB 0.532 69.431 68.868 0.051 0.000 1.040 214 T HN 0.706 nan 8.240 nan 0.000 0.492 215 E N -0.063 120.166 120.200 0.050 0.000 2.400 215 E HA 0.410 4.760 4.350 -0.000 0.000 0.285 215 E C -1.937 174.677 176.600 0.025 0.000 1.005 215 E CA -0.729 55.695 56.400 0.039 0.000 0.816 215 E CB 1.863 31.580 29.700 0.029 0.000 1.220 215 E HN 0.287 nan 8.360 nan 0.000 0.426 216 I N 3.956 124.541 120.570 0.024 0.000 2.312 216 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 216 I C -0.098 175.967 176.117 -0.088 0.000 1.008 216 I CA -0.788 60.494 61.300 -0.030 0.000 1.226 216 I CB 1.526 39.519 38.000 -0.012 0.000 1.371 216 I HN 0.250 nan 8.210 nan 0.000 0.468 217 V N 6.365 126.184 119.914 -0.158 0.000 2.732 217 V HA 0.956 5.076 4.120 -0.000 0.000 0.310 217 V C 0.134 175.980 176.094 -0.413 0.000 1.053 217 V CA 0.026 62.204 62.300 -0.204 0.000 0.957 217 V CB 1.825 33.594 31.823 -0.090 0.000 1.018 217 V HN 0.872 nan 8.190 nan 0.000 0.452 218 G N 3.142 111.681 108.800 -0.435 0.000 2.645 218 G HA2 0.432 4.392 3.960 -0.000 0.000 0.292 218 G HA3 0.432 4.392 3.960 -0.000 0.000 0.292 218 G C -0.873 174.007 174.900 -0.034 0.000 1.415 218 G CA 0.133 44.993 45.100 -0.400 0.000 0.785 218 G HN 0.769 nan 8.290 nan 0.000 0.483 219 D N -1.735 118.689 120.400 0.039 0.000 2.336 219 D HA 0.360 4.999 4.640 -0.000 0.000 0.228 219 D C 1.562 177.950 176.300 0.146 0.000 1.120 219 D CA 0.775 54.824 54.000 0.082 0.000 0.839 219 D CB 0.259 41.086 40.800 0.045 0.000 0.932 219 D HN 1.528 nan 8.370 nan 0.000 0.509 220 G N 0.237 109.215 108.800 0.296 0.000 2.217 220 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.246 220 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.246 220 G C 1.137 176.128 174.900 0.151 0.000 0.990 220 G CA 0.499 45.723 45.100 0.207 0.000 0.627 220 G HN 0.457 nan 8.290 nan 0.000 0.522 221 K N -0.188 120.323 120.400 0.185 0.000 2.511 221 K HA 0.426 4.746 4.320 -0.000 0.000 0.206 221 K C 0.519 177.207 176.600 0.147 0.000 1.333 221 K CA 1.023 57.380 56.287 0.115 0.000 0.957 221 K CB 0.505 33.041 32.500 0.060 0.000 1.172 221 K HN 0.343 nan 8.250 nan 0.000 0.547 222 K N 0.059 120.565 120.400 0.177 0.000 2.562 222 K HA 0.324 4.644 4.320 -0.000 0.000 0.267 222 K C -1.300 175.307 176.600 0.011 0.000 0.938 222 K CA -0.821 55.535 56.287 0.114 0.000 0.840 222 K CB 1.953 34.485 32.500 0.053 0.000 1.390 222 K HN -0.160 nan 8.250 nan 0.000 0.428 223 V N 2.709 122.586 119.914 -0.061 0.000 2.740 223 V HA 0.050 4.170 4.120 -0.000 0.000 0.303 223 V C 1.261 177.282 176.094 -0.123 0.000 1.054 223 V CA 0.837 62.993 62.300 -0.240 0.000 1.106 223 V CB 1.091 32.802 31.823 -0.187 0.000 0.957 223 V HN 1.092 nan 8.190 nan 0.000 0.486 224 T N -0.238 114.221 114.554 -0.158 0.000 2.966 224 T HA 0.500 4.850 4.350 -0.000 0.000 0.254 224 T C 0.521 175.178 174.700 -0.071 0.000 0.961 224 T CA 0.453 62.505 62.100 -0.080 0.000 0.915 224 T CB 0.778 69.607 68.868 -0.065 0.000 1.186 224 T HN 1.210 nan 8.240 nan 0.000 0.505 225 G N 0.290 109.029 108.800 -0.103 0.000 2.451 225 G HA2 0.516 4.475 3.960 -0.000 0.000 0.292 225 G HA3 0.516 4.475 3.960 -0.000 0.000 0.292 225 G C -2.224 172.634 174.900 -0.070 0.000 1.427 225 G CA -0.072 44.988 45.100 -0.067 0.000 0.792 225 G HN 0.688 nan 8.290 nan 0.000 0.498 226 V N -0.363 119.538 119.914 -0.022 0.000 2.709 226 V HA 0.829 4.949 4.120 -0.000 0.000 0.308 226 V C -0.984 175.139 176.094 0.048 0.000 1.062 226 V CA -0.941 61.365 62.300 0.010 0.000 0.901 226 V CB 1.845 33.687 31.823 0.031 0.000 1.003 226 V HN 0.754 nan 8.190 nan 0.000 0.425 227 K N 6.026 126.442 120.400 0.028 0.000 2.182 227 K HA 0.675 4.995 4.320 -0.000 0.000 0.262 227 K C -1.675 174.956 176.600 0.051 0.000 0.957 227 K CA -0.446 55.819 56.287 -0.037 0.000 0.842 227 K CB 1.821 34.285 32.500 -0.059 0.000 1.099 227 K HN 0.763 nan 8.250 nan 0.000 0.438 228 Y N -1.160 119.136 120.300 -0.008 0.000 2.534 228 Y HA 0.508 5.058 4.550 -0.000 0.000 0.345 228 Y C -1.096 174.804 175.900 -0.001 0.000 1.031 228 Y CA -1.363 56.737 58.100 0.000 0.000 1.022 228 Y CB 1.321 39.778 38.460 -0.004 0.000 1.292 228 Y HN 0.223 nan 8.280 nan 0.000 0.459 229 K N 2.774 123.267 120.400 0.155 0.000 2.293 229 K HA 0.132 4.452 4.320 -0.000 0.000 0.267 229 K C -1.056 175.626 176.600 0.136 0.000 1.010 229 K CA -0.791 55.545 56.287 0.082 0.000 0.875 229 K CB 1.077 33.607 32.500 0.050 0.000 1.106 229 K HN 0.744 nan 8.250 nan 0.000 0.450 230 D N 3.056 123.532 120.400 0.128 0.000 2.412 230 D HA -0.029 4.611 4.640 -0.000 0.000 0.257 230 D C 0.595 176.910 176.300 0.024 0.000 1.217 230 D CA 0.371 54.427 54.000 0.094 0.000 0.897 230 D CB 0.707 41.557 40.800 0.083 0.000 1.132 230 D HN 0.455 nan 8.370 nan 0.000 0.493 231 R N 2.123 122.609 120.500 -0.022 0.000 2.316 231 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 231 R C 1.439 177.713 176.300 -0.042 0.000 1.137 231 R CA 1.057 57.122 56.100 -0.059 0.000 1.012 231 R CB 0.040 30.238 30.300 -0.170 0.000 0.859 231 R HN 0.442 nan 8.270 nan 0.000 0.474 232 T N -0.445 114.093 114.554 -0.027 0.000 3.401 232 T HA -0.075 4.275 4.350 -0.000 0.000 0.225 232 T C 1.971 176.668 174.700 -0.006 0.000 0.961 232 T CA 1.213 63.302 62.100 -0.018 0.000 1.429 232 T CB -0.505 68.354 68.868 -0.015 0.000 1.213 232 T HN 0.350 nan 8.240 nan 0.000 0.440 233 T N -0.014 114.541 114.554 0.000 0.000 2.802 233 T HA 0.019 4.369 4.350 -0.000 0.000 0.269 233 T C 1.962 176.663 174.700 0.001 0.000 1.062 233 T CA 1.723 63.824 62.100 0.002 0.000 1.133 233 T CB -0.977 67.894 68.868 0.005 0.000 0.852 233 T HN 0.842 nan 8.240 nan 0.000 0.485 234 G N 1.779 110.581 108.800 0.003 0.000 2.234 234 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 234 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 234 G C 0.119 175.019 174.900 0.000 0.000 0.987 234 G CA 0.545 45.647 45.100 0.004 0.000 0.625 234 G HN 1.085 nan 8.290 nan 0.000 0.532 235 E N 0.425 120.622 120.200 -0.005 0.000 2.718 235 E HA 0.510 4.859 4.350 -0.000 0.000 0.263 235 E C 0.163 176.740 176.600 -0.039 0.000 1.434 235 E CA 0.137 56.524 56.400 -0.021 0.000 1.106 235 E CB 0.479 30.164 29.700 -0.025 0.000 1.029 235 E HN 0.420 nan 8.360 nan 0.000 0.631 236 E N -0.357 119.795 120.200 -0.079 0.000 2.291 236 E HA 0.264 4.614 4.350 -0.000 0.000 0.276 236 E C -1.440 175.024 176.600 -0.226 0.000 0.896 236 E CA -0.598 55.717 56.400 -0.142 0.000 0.774 236 E CB 1.476 31.119 29.700 -0.094 0.000 1.227 236 E HN 0.449 nan 8.360 nan 0.000 0.413 237 K N 2.134 122.264 120.400 -0.449 0.000 2.312 237 K HA 0.670 4.990 4.320 -0.000 0.000 0.236 237 K C -1.173 175.127 176.600 -0.500 0.000 1.079 237 K CA -1.031 54.974 56.287 -0.469 0.000 0.900 237 K CB 1.405 33.592 32.500 -0.523 0.000 1.297 237 K HN 0.317 nan 8.250 nan 0.000 0.498 238 L N 0.694 121.728 121.223 -0.314 0.000 2.434 238 L HA 0.591 4.931 4.340 -0.000 0.000 0.260 238 L C -1.810 175.025 176.870 -0.059 0.000 0.983 238 L CA -0.435 54.303 54.840 -0.171 0.000 0.820 238 L CB 1.832 43.828 42.059 -0.104 0.000 1.361 238 L HN 0.569 nan 8.230 nan 0.000 0.410 239 I N 2.149 122.728 120.570 0.015 0.000 2.647 239 I HA 0.396 4.566 4.170 -0.000 0.000 0.295 239 I C -1.030 175.097 176.117 0.018 0.000 1.078 239 I CA -0.814 60.516 61.300 0.051 0.000 1.048 239 I CB 2.178 40.253 38.000 0.125 0.000 1.239 239 I HN 0.625 nan 8.210 nan 0.000 0.421 240 E N 4.898 125.104 120.200 0.011 0.000 2.105 240 E HA 0.370 4.720 4.350 -0.000 0.000 0.285 240 E C -0.962 175.639 176.600 0.002 0.000 1.055 240 E CA -0.190 56.211 56.400 0.001 0.000 0.843 240 E CB 0.583 30.285 29.700 0.003 0.000 1.067 240 E HN 0.632 nan 8.360 nan 0.000 0.398 241 T N 1.133 115.682 114.554 -0.008 0.000 2.900 241 T HA 0.389 4.738 4.350 -0.000 0.000 0.303 241 T C 0.110 174.807 174.700 -0.005 0.000 1.142 241 T CA -0.863 61.230 62.100 -0.011 0.000 1.007 241 T CB 1.527 70.373 68.868 -0.036 0.000 1.156 241 T HN 0.272 nan 8.240 nan 0.000 0.490 242 D N 1.371 121.793 120.400 0.036 0.000 2.269 242 D HA 0.183 4.823 4.640 -0.000 0.000 0.220 242 D C 1.039 177.400 176.300 0.102 0.000 0.962 242 D CA 0.734 54.813 54.000 0.131 0.000 0.884 242 D CB 0.181 41.151 40.800 0.284 0.000 1.023 242 D HN 0.795 nan 8.370 nan 0.000 0.484 243 G N 0.517 109.181 108.800 -0.228 0.000 2.482 243 G HA2 0.476 4.436 3.960 -0.000 0.000 0.317 243 G HA3 0.476 4.436 3.960 -0.000 0.000 0.317 243 G C -1.357 173.271 174.900 -0.454 0.000 1.241 243 G CA -0.400 44.218 45.100 -0.804 0.000 0.967 243 G HN 0.038 nan 8.290 nan 0.000 0.482 244 V N 1.653 121.300 119.914 -0.446 0.000 2.588 244 V HA 0.854 4.973 4.120 -0.000 0.000 0.304 244 V C -1.636 174.180 176.094 -0.464 0.000 1.042 244 V CA -1.075 61.068 62.300 -0.263 0.000 0.877 244 V CB 1.273 32.977 31.823 -0.199 0.000 0.996 244 V HN 0.492 nan 8.190 nan 0.000 0.425 245 F N 6.231 126.062 119.950 -0.199 0.000 2.482 245 F HA 0.651 5.177 4.527 -0.000 0.000 0.331 245 F C 0.202 175.903 175.800 -0.165 0.000 1.115 245 F CA -0.761 57.135 58.000 -0.174 0.000 0.955 245 F CB 1.904 40.908 39.000 0.008 0.000 1.136 245 F HN 0.342 nan 8.300 nan 0.000 0.452 246 I N 3.982 124.362 120.570 -0.317 0.000 2.354 246 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 246 I C -1.234 174.699 176.117 -0.306 0.000 0.989 246 I CA -0.682 60.462 61.300 -0.260 0.000 1.188 246 I CB 1.119 38.868 38.000 -0.418 0.000 1.342 246 I HN 0.566 nan 8.210 nan 0.000 0.457 247 Y N 5.039 125.372 120.300 0.054 0.000 2.529 247 Y HA 0.175 4.725 4.550 -0.000 0.000 0.319 247 Y C 0.573 176.505 175.900 0.054 0.000 1.063 247 Y CA -0.659 57.488 58.100 0.080 0.000 1.178 247 Y CB 1.087 39.580 38.460 0.055 0.000 1.123 247 Y HN 0.437 nan 8.280 nan 0.000 0.625 248 V N -1.774 118.232 119.914 0.152 0.000 3.444 248 V HA 0.900 5.020 4.120 -0.000 0.000 0.308 248 V C 0.677 176.812 176.094 0.069 0.000 1.371 248 V CA 0.687 63.041 62.300 0.089 0.000 1.141 248 V CB 0.035 31.885 31.823 0.044 0.000 1.037 248 V HN 0.620 nan 8.190 nan 0.000 0.433 249 G N -0.119 108.742 108.800 0.101 0.000 2.352 249 G HA2 0.388 4.348 3.960 -0.000 0.000 0.283 249 G HA3 0.388 4.348 3.960 -0.000 0.000 0.283 249 G C -1.797 173.149 174.900 0.077 0.000 1.308 249 G CA -0.483 44.663 45.100 0.077 0.000 0.892 249 G HN 0.380 nan 8.290 nan 0.000 0.504 250 L N -0.572 120.688 121.223 0.061 0.000 2.465 250 L HA 0.730 5.069 4.340 -0.000 0.000 0.257 250 L C -0.768 176.101 176.870 -0.002 0.000 0.988 250 L CA -0.879 53.987 54.840 0.043 0.000 0.827 250 L CB 2.609 44.731 42.059 0.105 0.000 1.397 250 L HN 0.541 nan 8.230 nan 0.000 0.410 251 I N 1.828 122.348 120.570 -0.084 0.000 2.498 251 I HA 0.387 4.556 4.170 -0.000 0.000 0.290 251 I C -2.480 173.494 176.117 -0.238 0.000 1.032 251 I CA -2.025 59.174 61.300 -0.169 0.000 1.073 251 I CB 2.750 40.647 38.000 -0.171 0.000 1.251 251 I HN 0.224 nan 8.210 nan 0.000 0.426 252 P HA 0.049 nan 4.420 nan 0.000 0.271 252 P C -0.957 176.216 177.300 -0.210 0.000 1.220 252 P CA -0.298 62.534 63.100 -0.446 0.000 0.768 252 P CB 0.369 31.575 31.700 -0.825 0.000 0.848 253 Q N 2.006 121.749 119.800 -0.094 0.000 3.184 253 Q HA 0.079 4.419 4.340 -0.000 0.000 0.288 253 Q C 0.361 176.472 176.000 0.185 0.000 1.412 253 Q CA 0.426 56.233 55.803 0.008 0.000 0.991 253 Q CB -0.494 28.239 28.738 -0.009 0.000 1.688 253 Q HN 0.526 nan 8.270 nan 0.000 0.554 254 T N -4.563 110.023 114.554 0.052 0.000 3.145 254 T HA 0.022 4.371 4.350 -0.000 0.000 0.281 254 T C 1.623 176.214 174.700 -0.183 0.000 1.003 254 T CA 0.245 62.298 62.100 -0.078 0.000 0.901 254 T CB 0.281 69.043 68.868 -0.178 0.000 1.112 254 T HN 0.291 nan 8.240 nan 0.000 0.535 255 S N 2.374 118.071 115.700 -0.004 0.000 2.382 255 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 255 S C 1.738 176.316 174.600 -0.037 0.000 1.027 255 S CA 0.899 59.079 58.200 -0.032 0.000 0.991 255 S CB -1.249 61.955 63.200 0.007 0.000 0.823 255 S HN 0.689 nan 8.310 nan 0.000 0.469 256 F N 0.846 120.755 119.950 -0.069 0.000 2.583 256 F HA 0.317 4.844 4.527 -0.000 0.000 0.297 256 F C 1.368 177.136 175.800 -0.053 0.000 1.131 256 F CA -0.123 57.842 58.000 -0.059 0.000 1.467 256 F CB -0.644 38.317 39.000 -0.065 0.000 1.097 256 F HN 0.129 nan 8.300 nan 0.000 0.586 257 L N 1.097 121.851 121.223 -0.781 0.000 2.558 257 L HA 0.235 4.575 4.340 -0.000 0.000 0.225 257 L C 1.549 178.249 176.870 -0.283 0.000 1.128 257 L CA 0.060 54.523 54.840 -0.628 0.000 0.868 257 L CB -1.635 40.001 42.059 -0.704 0.000 1.006 257 L HN 0.224 nan 8.230 nan 0.000 0.454 258 K N 0.263 120.547 120.400 -0.193 0.000 2.530 258 K HA 0.307 4.627 4.320 -0.000 0.000 0.280 258 K C 1.003 177.556 176.600 -0.079 0.000 1.004 258 K CA 0.893 57.114 56.287 -0.110 0.000 1.071 258 K CB -1.828 30.629 32.500 -0.071 0.000 0.876 258 K HN 0.597 nan 8.250 nan 0.000 0.487 259 D N 0.189 120.551 120.400 -0.064 0.000 3.077 259 D HA -0.259 4.381 4.640 -0.000 0.000 0.217 259 D C 1.368 177.648 176.300 -0.034 0.000 1.162 259 D CA 2.835 56.811 54.000 -0.040 0.000 0.943 259 D CB -2.195 38.591 40.800 -0.024 0.000 1.122 259 D HN 1.882 nan 8.370 nan 0.000 0.413 260 S N -2.486 113.178 115.700 -0.060 0.000 2.446 260 S HA 0.404 4.874 4.470 -0.000 0.000 0.225 260 S C 2.539 177.123 174.600 -0.027 0.000 1.016 260 S CA 1.587 59.761 58.200 -0.044 0.000 0.943 260 S CB 0.483 63.622 63.200 -0.102 0.000 0.786 260 S HN 2.385 nan 8.310 nan 0.000 0.508 261 G N 0.655 109.427 108.800 -0.046 0.000 2.179 261 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.220 261 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.220 261 G C 0.138 175.009 174.900 -0.049 0.000 0.990 261 G CA -0.061 45.019 45.100 -0.033 0.000 0.646 261 G HN 1.584 nan 8.290 nan 0.000 0.517 262 V N -0.995 118.872 119.914 -0.079 0.000 2.470 262 V HA 0.669 4.788 4.120 -0.000 0.000 0.276 262 V C 0.787 176.832 176.094 -0.083 0.000 1.040 262 V CA -1.274 60.972 62.300 -0.090 0.000 1.008 262 V CB 1.497 33.243 31.823 -0.129 0.000 0.990 262 V HN 0.204 nan 8.190 nan 0.000 0.477 263 K N 5.011 125.374 120.400 -0.061 0.000 2.412 263 K HA 0.410 4.730 4.320 -0.000 0.000 0.281 263 K C -0.625 175.948 176.600 -0.045 0.000 1.027 263 K CA 0.108 56.366 56.287 -0.048 0.000 0.989 263 K CB 0.585 33.064 32.500 -0.034 0.000 0.935 263 K HN 0.840 nan 8.250 nan 0.000 0.475 264 L N 2.698 123.896 121.223 -0.041 0.000 2.323 264 L HA 0.330 4.670 4.340 -0.000 0.000 0.265 264 L C 0.231 177.100 176.870 -0.003 0.000 1.012 264 L CA -1.273 53.551 54.840 -0.026 0.000 0.820 264 L CB 1.760 43.786 42.059 -0.055 0.000 1.334 264 L HN 0.646 nan 8.230 nan 0.000 0.427 265 D N -0.859 119.561 120.400 0.033 0.000 2.423 265 D HA 0.023 4.663 4.640 -0.000 0.000 0.255 265 D C 0.785 177.105 176.300 0.033 0.000 1.174 265 D CA -0.608 53.414 54.000 0.037 0.000 1.008 265 D CB 0.486 41.322 40.800 0.059 0.000 1.101 265 D HN 0.708 nan 8.370 nan 0.000 0.516 266 E N -0.421 119.795 120.200 0.026 0.000 2.339 266 E HA -0.266 4.084 4.350 -0.000 0.000 0.201 266 E C 1.166 177.783 176.600 0.028 0.000 1.015 266 E CA 1.031 57.441 56.400 0.018 0.000 0.841 266 E CB -0.311 29.397 29.700 0.014 0.000 0.754 266 E HN 0.381 nan 8.360 nan 0.000 0.508 267 R N -0.426 120.117 120.500 0.072 0.000 2.397 267 R HA 0.189 4.529 4.340 -0.000 0.000 0.241 267 R C 0.952 177.247 176.300 -0.008 0.000 0.914 267 R CA 0.390 56.541 56.100 0.085 0.000 1.071 267 R CB 1.041 31.473 30.300 0.219 0.000 1.116 267 R HN 0.362 nan 8.270 nan 0.000 0.524 268 G N 0.362 109.146 108.800 -0.026 0.000 2.176 268 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.232 268 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.232 268 G C -0.235 174.549 174.900 -0.193 0.000 0.986 268 G CA -0.381 44.635 45.100 -0.139 0.000 0.643 268 G HN 0.239 nan 8.290 nan 0.000 0.522 269 Y N 0.630 120.905 120.300 -0.042 0.000 2.309 269 Y HA 0.588 5.138 4.550 -0.000 0.000 0.327 269 Y C 1.558 177.431 175.900 -0.045 0.000 1.172 269 Y CA -0.750 57.327 58.100 -0.038 0.000 1.280 269 Y CB 0.633 39.072 38.460 -0.035 0.000 1.234 269 Y HN 0.139 nan 8.280 nan 0.000 0.512 270 I N 4.107 124.739 120.570 0.103 0.000 2.618 270 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 270 I C -0.193 175.950 176.117 0.043 0.000 1.146 270 I CA -0.496 60.823 61.300 0.032 0.000 1.425 270 I CB 0.242 38.245 38.000 0.006 0.000 1.383 270 I HN 0.330 nan 8.210 nan 0.000 0.562 271 V N 6.325 126.247 119.914 0.013 0.000 2.406 271 V HA 0.624 4.744 4.120 -0.000 0.000 0.272 271 V C -0.009 176.082 176.094 -0.005 0.000 1.043 271 V CA -0.488 61.815 62.300 0.006 0.000 0.915 271 V CB 1.032 32.854 31.823 -0.002 0.000 0.988 271 V HN 0.545 nan 8.190 nan 0.000 0.466 272 V N 1.781 121.697 119.914 0.003 0.000 3.074 272 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 272 V C -0.232 175.867 176.094 0.008 0.000 1.117 272 V CA -0.628 61.673 62.300 0.002 0.000 1.014 272 V CB 1.786 33.621 31.823 0.020 0.000 1.057 272 V HN 0.982 nan 8.190 nan 0.000 0.438 273 D N 1.057 121.461 120.400 0.008 0.000 2.478 273 D HA 0.260 4.900 4.640 -0.000 0.000 0.274 273 D C 1.401 177.717 176.300 0.028 0.000 1.234 273 D CA 0.183 54.192 54.000 0.014 0.000 1.069 273 D CB 0.417 41.223 40.800 0.010 0.000 1.113 273 D HN 0.763 nan 8.370 nan 0.000 0.571 274 S N -1.422 114.295 115.700 0.027 0.000 2.469 274 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 274 S C 1.272 175.893 174.600 0.035 0.000 0.998 274 S CA 0.452 58.670 58.200 0.030 0.000 0.957 274 S CB -0.455 62.759 63.200 0.024 0.000 0.764 274 S HN 0.478 nan 8.310 nan 0.000 0.514 275 R N 0.522 121.050 120.500 0.047 0.000 2.609 275 R HA 0.251 4.591 4.340 -0.000 0.000 0.326 275 R C -0.126 176.243 176.300 0.116 0.000 1.090 275 R CA -0.144 55.996 56.100 0.067 0.000 1.072 275 R CB 0.143 30.488 30.300 0.075 0.000 1.330 275 R HN 0.191 nan 8.270 nan 0.000 0.572 276 Q N -0.319 119.537 119.800 0.094 0.000 2.452 276 Q HA -0.224 4.116 4.340 -0.000 0.000 0.248 276 Q C -0.673 175.417 176.000 0.150 0.000 0.874 276 Q CA 1.164 57.039 55.803 0.120 0.000 1.208 276 Q CB -1.441 27.375 28.738 0.129 0.000 1.569 276 Q HN 0.472 nan 8.270 nan 0.000 0.579 277 R N 1.230 121.771 120.500 0.068 0.000 2.357 277 R HA 0.371 4.711 4.340 -0.000 0.000 0.296 277 R C 1.172 177.395 176.300 -0.129 0.000 1.052 277 R CA 0.489 56.510 56.100 -0.132 0.000 0.988 277 R CB 0.753 30.963 30.300 -0.150 0.000 1.025 277 R HN 0.298 nan 8.270 nan 0.000 0.469 278 T N -1.582 112.854 114.554 -0.197 0.000 2.833 278 T HA 0.008 4.358 4.350 -0.000 0.000 0.312 278 T C 1.492 176.122 174.700 -0.116 0.000 1.085 278 T CA -0.184 61.841 62.100 -0.124 0.000 0.955 278 T CB 0.673 69.464 68.868 -0.129 0.000 1.353 278 T HN 0.562 nan 8.240 nan 0.000 0.544 279 S N -1.344 114.306 115.700 -0.083 0.000 2.562 279 S HA 0.171 4.640 4.470 -0.000 0.000 0.221 279 S C 0.449 175.016 174.600 -0.054 0.000 0.975 279 S CA -0.500 57.663 58.200 -0.061 0.000 0.918 279 S CB -0.400 62.774 63.200 -0.044 0.000 0.772 279 S HN 0.531 nan 8.310 nan 0.000 0.531 280 V N 3.730 123.603 119.914 -0.068 0.000 2.370 280 V HA 0.418 4.538 4.120 -0.000 0.000 0.283 280 V C -2.558 173.525 176.094 -0.018 0.000 1.023 280 V CA -2.252 60.039 62.300 -0.015 0.000 0.857 280 V CB 1.126 32.960 31.823 0.018 0.000 0.985 280 V HN 0.145 nan 8.190 nan 0.000 0.443 281 P HA 0.212 nan 4.420 nan 0.000 0.264 281 P C 0.991 178.431 177.300 0.232 0.000 1.193 281 P CA 1.334 64.469 63.100 0.058 0.000 0.763 281 P CB 0.591 32.335 31.700 0.074 0.000 0.810 282 G N 1.313 110.230 108.800 0.196 0.000 2.195 282 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 282 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 282 G C -0.101 174.951 174.900 0.253 0.000 0.984 282 G CA -0.137 45.291 45.100 0.547 0.000 0.633 282 G HN 0.538 nan 8.290 nan 0.000 0.525 283 V N 1.319 121.133 119.914 -0.166 0.000 2.409 283 V HA 0.746 4.866 4.120 -0.000 0.000 0.291 283 V C -0.417 175.449 176.094 -0.380 0.000 1.020 283 V CA -0.984 61.164 62.300 -0.253 0.000 0.848 283 V CB 1.134 32.764 31.823 -0.321 0.000 0.990 283 V HN 0.268 nan 8.190 nan 0.000 0.430 284 Y N 2.235 122.499 120.300 -0.059 0.000 2.598 284 Y HA 0.908 5.458 4.550 -0.000 0.000 0.340 284 Y C 0.328 176.207 175.900 -0.036 0.000 1.038 284 Y CA -0.978 57.101 58.100 -0.036 0.000 1.100 284 Y CB 2.135 40.578 38.460 -0.029 0.000 1.281 284 Y HN 0.731 nan 8.280 nan 0.000 0.488 285 A N 0.484 123.385 122.820 0.135 0.000 2.587 285 A HA 0.990 5.310 4.320 -0.000 0.000 0.293 285 A C -1.632 175.995 177.584 0.072 0.000 1.087 285 A CA -0.247 51.836 52.037 0.077 0.000 0.692 285 A CB 1.492 20.518 19.000 0.042 0.000 1.291 285 A HN 1.323 nan 8.150 nan 0.000 0.407 286 A N -0.239 122.613 122.820 0.054 0.000 2.605 286 A HA 1.016 5.336 4.320 -0.000 0.000 0.294 286 A C 0.268 177.879 177.584 0.046 0.000 1.062 286 A CA 0.398 52.464 52.037 0.048 0.000 0.682 286 A CB 0.593 19.613 19.000 0.032 0.000 1.278 286 A HN 2.983 nan 8.150 nan 0.000 0.410 287 G N 0.751 109.586 108.800 0.059 0.000 2.500 287 G HA2 0.047 4.007 3.960 -0.000 0.000 0.209 287 G HA3 0.047 4.007 3.960 -0.000 0.000 0.209 287 G C 0.011 174.965 174.900 0.090 0.000 1.283 287 G CA 0.574 45.714 45.100 0.067 0.000 0.960 287 G HN 0.913 nan 8.290 nan 0.000 0.528 288 D N -0.724 119.735 120.400 0.098 0.000 2.311 288 D HA 0.003 4.643 4.640 -0.000 0.000 0.212 288 D C 2.342 178.771 176.300 0.214 0.000 0.972 288 D CA 1.258 55.340 54.000 0.136 0.000 0.887 288 D CB 0.087 40.964 40.800 0.128 0.000 0.915 288 D HN 0.497 nan 8.370 nan 0.000 0.497 289 V N 0.492 120.502 119.914 0.160 0.000 2.871 289 V HA -0.065 4.055 4.120 -0.000 0.000 0.256 289 V C 0.846 177.096 176.094 0.261 0.000 1.082 289 V CA 1.327 63.732 62.300 0.175 0.000 1.105 289 V CB -0.375 31.502 31.823 0.090 0.000 0.713 289 V HN 0.312 nan 8.190 nan 0.000 0.473 290 T N 0.385 115.049 114.554 0.183 0.000 2.884 290 T HA 0.316 4.666 4.350 -0.000 0.000 0.298 290 T C 0.247 174.990 174.700 0.071 0.000 0.998 290 T CA 0.133 62.309 62.100 0.127 0.000 1.124 290 T CB 0.967 69.876 68.868 0.068 0.000 0.931 290 T HN 0.551 nan 8.240 nan 0.000 0.531 291 S N 1.959 117.693 115.700 0.056 0.000 2.525 291 S HA 0.463 4.932 4.470 -0.000 0.000 0.285 291 S C 1.558 176.047 174.600 -0.185 0.000 1.283 291 S CA -0.292 57.844 58.200 -0.107 0.000 1.072 291 S CB -0.008 63.187 63.200 -0.008 0.000 0.867 291 S HN 2.154 nan 8.310 nan 0.000 0.492 292 G N 2.277 110.872 108.800 -0.342 0.000 2.195 292 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 292 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 292 G C 0.110 174.761 174.900 -0.416 0.000 0.984 292 G CA -0.127 44.772 45.100 -0.336 0.000 0.633 292 G HN 1.181 nan 8.290 nan 0.000 0.525 293 N N 0.128 118.656 118.700 -0.286 0.000 2.329 293 N HA 0.192 4.931 4.740 -0.000 0.000 0.237 293 N C 0.403 175.748 175.510 -0.274 0.000 1.258 293 N CA 0.550 53.515 53.050 -0.141 0.000 0.866 293 N CB 0.302 38.775 38.487 -0.024 0.000 1.102 293 N HN 0.075 nan 8.380 nan 0.000 0.440 294 F N -0.280 119.664 119.950 -0.009 0.000 2.732 294 F HA 0.322 4.849 4.527 -0.000 0.000 0.303 294 F C 1.587 177.404 175.800 0.030 0.000 1.110 294 F CA 0.254 58.258 58.000 0.007 0.000 1.355 294 F CB -0.693 38.318 39.000 0.018 0.000 1.081 294 F HN 0.773 nan 8.300 nan 0.000 0.565 295 A N 0.357 123.261 122.820 0.140 0.000 2.687 295 A HA -0.212 4.108 4.320 -0.000 0.000 0.299 295 A C 0.173 177.846 177.584 0.149 0.000 1.497 295 A CA 0.597 52.709 52.037 0.126 0.000 0.751 295 A CB -1.842 17.215 19.000 0.096 0.000 1.048 295 A HN 0.356 nan 8.150 nan 0.000 0.464 296 Q N -1.464 118.434 119.800 0.164 0.000 2.423 296 Q HA 0.613 4.953 4.340 -0.000 0.000 0.278 296 Q C 1.349 177.434 176.000 0.142 0.000 1.097 296 Q CA -0.508 55.388 55.803 0.155 0.000 0.809 296 Q CB 1.156 29.992 28.738 0.164 0.000 1.391 296 Q HN 0.393 nan 8.270 nan 0.000 0.428 297 I N 0.826 121.476 120.570 0.132 0.000 2.127 297 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 297 I C 2.111 178.308 176.117 0.133 0.000 1.075 297 I CA 1.833 63.193 61.300 0.099 0.000 1.334 297 I CB -0.353 37.663 38.000 0.025 0.000 1.040 297 I HN 0.784 nan 8.210 nan 0.000 0.405 298 A N 1.065 124.041 122.820 0.261 0.000 1.884 298 A HA -0.312 4.007 4.320 -0.000 0.000 0.219 298 A C 2.505 180.207 177.584 0.197 0.000 1.197 298 A CA 2.981 55.229 52.037 0.351 0.000 0.637 298 A CB -1.153 18.027 19.000 0.301 0.000 0.827 298 A HN 0.562 nan 8.150 nan 0.000 0.450 299 S N -0.232 115.553 115.700 0.142 0.000 2.423 299 S HA 0.155 4.625 4.470 -0.000 0.000 0.231 299 S C 2.033 176.693 174.600 0.100 0.000 1.014 299 S CA 1.252 59.514 58.200 0.104 0.000 0.965 299 S CB -0.583 62.691 63.200 0.123 0.000 0.785 299 S HN 0.945 nan 8.310 nan 0.000 0.495 300 A N 1.724 124.605 122.820 0.103 0.000 1.873 300 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 300 A C 2.414 180.023 177.584 0.042 0.000 1.186 300 A CA 1.603 53.683 52.037 0.071 0.000 0.616 300 A CB -1.168 17.872 19.000 0.068 0.000 0.823 300 A HN 0.434 nan 8.150 nan 0.000 0.442 301 V N 0.036 119.978 119.914 0.046 0.000 2.295 301 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 301 V C 2.827 178.946 176.094 0.042 0.000 1.049 301 V CA 2.009 64.324 62.300 0.024 0.000 1.024 301 V CB -1.505 30.363 31.823 0.076 0.000 0.648 301 V HN 0.621 nan 8.190 nan 0.000 0.447 302 G N -0.142 108.695 108.800 0.062 0.000 2.459 302 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 302 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 302 G C 1.219 176.110 174.900 -0.015 0.000 1.183 302 G CA 1.181 46.294 45.100 0.023 0.000 0.776 302 G HN 0.514 nan 8.290 nan 0.000 0.552 303 D N 0.545 120.951 120.400 0.010 0.000 2.178 303 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 303 D C 2.616 178.906 176.300 -0.016 0.000 0.974 303 D CA 1.118 55.121 54.000 0.005 0.000 0.841 303 D CB -0.748 40.075 40.800 0.039 0.000 0.953 303 D HN 0.322 nan 8.370 nan 0.000 0.478 304 G N 0.349 109.142 108.800 -0.012 0.000 2.422 304 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.218 304 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.218 304 G C 1.931 176.800 174.900 -0.051 0.000 1.146 304 G CA 1.040 46.129 45.100 -0.019 0.000 0.769 304 G HN 0.450 nan 8.290 nan 0.000 0.547 305 C N 0.729 119.969 119.300 -0.101 0.000 2.436 305 C HA 0.047 4.507 4.460 -0.000 0.000 0.277 305 C C 2.840 177.602 174.990 -0.380 0.000 1.241 305 C CA 1.750 60.556 59.018 -0.353 0.000 1.721 305 C CB -0.872 26.606 27.740 -0.436 0.000 2.043 305 C HN 0.457 nan 8.230 nan 0.000 0.472 306 K N 0.991 121.258 120.400 -0.222 0.000 2.032 306 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 306 K C 2.442 178.972 176.600 -0.118 0.000 1.048 306 K CA 1.680 57.875 56.287 -0.155 0.000 0.927 306 K CB -0.552 31.903 32.500 -0.074 0.000 0.712 306 K HN 0.604 nan 8.250 nan 0.000 0.441 307 A N 1.860 124.632 122.820 -0.080 0.000 1.873 307 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 307 A C 2.459 179.908 177.584 -0.226 0.000 1.193 307 A CA 2.319 54.306 52.037 -0.083 0.000 0.629 307 A CB -0.935 18.056 19.000 -0.015 0.000 0.826 307 A HN 0.384 nan 8.150 nan 0.000 0.447 308 A N -0.671 122.060 122.820 -0.148 0.000 1.902 308 A HA -0.016 4.303 4.320 -0.000 0.000 0.217 308 A C 2.201 179.748 177.584 -0.061 0.000 1.181 308 A CA 1.529 53.509 52.037 -0.094 0.000 0.623 308 A CB -0.585 18.440 19.000 0.041 0.000 0.818 308 A HN 0.485 nan 8.150 nan 0.000 0.443 309 L N -0.809 120.353 121.223 -0.102 0.000 2.093 309 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 309 L C 2.917 179.780 176.870 -0.011 0.000 1.085 309 L CA 1.413 56.229 54.840 -0.040 0.000 0.755 309 L CB -0.370 41.604 42.059 -0.141 0.000 0.904 309 L HN 0.510 nan 8.230 nan 0.000 0.435 310 S N 0.215 115.857 115.700 -0.098 0.000 2.368 310 S HA -0.187 4.282 4.470 -0.000 0.000 0.224 310 S C 2.025 176.500 174.600 -0.207 0.000 1.029 310 S CA 1.094 59.247 58.200 -0.079 0.000 0.988 310 S CB -0.205 62.990 63.200 -0.008 0.000 0.838 310 S HN 0.387 nan 8.310 nan 0.000 0.462 311 L N -0.071 120.813 121.223 -0.564 0.000 2.042 311 L HA -0.105 4.234 4.340 -0.000 0.000 0.210 311 L C 2.311 179.002 176.870 -0.297 0.000 1.076 311 L CA 2.096 56.452 54.840 -0.807 0.000 0.749 311 L CB -0.566 40.961 42.059 -0.885 0.000 0.893 311 L HN 0.518 nan 8.230 nan 0.000 0.432 312 Y N -0.088 120.149 120.300 -0.105 0.000 2.114 312 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 312 Y C 3.007 178.915 175.900 0.013 0.000 1.143 312 Y CA 1.804 59.956 58.100 0.086 0.000 1.135 312 Y CB -0.652 37.848 38.460 0.066 0.000 0.980 312 Y HN 0.345 nan 8.280 nan 0.000 0.499 313 S N -0.080 115.595 115.700 -0.043 0.000 2.365 313 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 313 S C 1.789 176.315 174.600 -0.123 0.000 1.039 313 S CA 2.088 60.238 58.200 -0.083 0.000 1.033 313 S CB -0.633 62.576 63.200 0.016 0.000 0.887 313 S HN 0.631 nan 8.310 nan 0.000 0.447 314 D N 0.795 121.150 120.400 -0.076 0.000 2.219 314 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 314 D C 2.302 178.562 176.300 -0.065 0.000 0.970 314 D CA 1.302 55.287 54.000 -0.025 0.000 0.851 314 D CB -0.571 40.282 40.800 0.088 0.000 0.943 314 D HN 0.662 nan 8.370 nan 0.000 0.488 315 S N 0.397 115.993 115.700 -0.173 0.000 2.442 315 S HA -0.102 4.368 4.470 -0.000 0.000 0.236 315 S C 1.239 175.813 174.600 -0.043 0.000 1.007 315 S CA 0.172 58.328 58.200 -0.073 0.000 0.965 315 S CB -0.553 62.648 63.200 0.002 0.000 0.773 315 S HN 0.413 nan 8.310 nan 0.000 0.504 316 I N -1.161 119.312 120.570 -0.163 0.000 2.982 316 I HA 0.852 5.022 4.170 -0.000 0.000 0.312 316 I C -0.308 175.774 176.117 -0.058 0.000 1.041 316 I CA -0.883 60.347 61.300 -0.117 0.000 1.053 316 I CB 2.162 40.039 38.000 -0.205 0.000 1.248 316 I HN 0.330 nan 8.210 nan 0.000 0.471 317 S N 0.000 115.683 115.700 -0.028 0.000 2.498 317 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 317 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 317 S CB 0.000 63.202 63.200 0.003 0.000 0.593 317 S HN 0.000 nan 8.310 nan 0.000 0.517