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 3lnt_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMYKLVLIRH GESTWNKENR FTGWVDVDLT EQGNREARQA GQLLKEAGYT DATA SEQUENCE FDIAYTSVLK RAIRTLWHVQ DQMDLMYVPV VHSWRLNERH YGALSGLNKA DATA SEQUENCE ETAAKYGDEQ VLVWRRSYDT PPPALEPGDE RAPYADPRYA KVPREQLPLT DATA SEQUENCE ECLKDTVARV LPLWNESIAP AVKAGKQVLI AAHGNSLRAL IKYLDGISDA DATA SEQUENCE DIVGLNIPNG VPLVYELDES LTPIRHYYLG DQEAIAKAQA AVAQQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.390 174.600 -0.350 0.000 1.055 0 S CA 0.000 58.048 58.200 -0.253 0.000 1.107 0 S CB 0.000 62.994 63.200 -0.343 0.000 0.593 1 M N 2.402 121.806 119.600 -0.325 0.000 2.364 1 M HA 0.566 5.042 4.480 -0.007 0.000 0.334 1 M C -2.215 173.897 176.300 -0.314 0.000 1.107 1 M CA -0.352 54.800 55.300 -0.248 0.000 0.988 1 M CB 1.035 33.590 32.600 -0.074 0.000 1.673 1 M HN 0.905 nan 8.290 nan 0.000 0.441 2 Y N 2.931 123.282 120.300 0.085 0.000 2.409 2 Y HA 0.483 5.029 4.550 -0.007 0.000 0.339 2 Y C -0.213 175.764 175.900 0.128 0.000 1.033 2 Y CA -0.654 57.506 58.100 0.099 0.000 1.094 2 Y CB 1.367 39.890 38.460 0.104 0.000 1.210 2 Y HN 0.488 nan 8.280 nan 0.000 0.456 3 K N 2.907 123.491 120.400 0.307 0.000 2.235 3 K HA 0.535 4.851 4.320 -0.007 0.000 0.266 3 K C -1.624 175.155 176.600 0.297 0.000 0.980 3 K CA -0.889 55.563 56.287 0.275 0.000 0.849 3 K CB 1.825 34.484 32.500 0.265 0.000 1.098 3 K HN 0.474 nan 8.250 nan 0.000 0.445 4 L N 3.656 125.044 121.223 0.275 0.000 2.356 4 L HA 0.425 4.761 4.340 -0.007 0.000 0.277 4 L C -1.316 175.679 176.870 0.207 0.000 0.996 4 L CA -0.656 54.334 54.840 0.250 0.000 0.822 4 L CB 1.873 44.070 42.059 0.230 0.000 1.256 4 L HN 0.295 nan 8.230 nan 0.000 0.413 5 V N 6.229 126.262 119.914 0.197 0.000 2.398 5 V HA 0.515 4.631 4.120 -0.007 0.000 0.286 5 V C 0.002 176.092 176.094 -0.006 0.000 1.026 5 V CA -0.525 61.835 62.300 0.100 0.000 0.868 5 V CB 1.438 33.382 31.823 0.200 0.000 0.982 5 V HN 0.656 nan 8.190 nan 0.000 0.443 6 L N 5.562 126.766 121.223 -0.032 0.000 2.330 6 L HA 0.738 5.074 4.340 -0.007 0.000 0.271 6 L C -0.591 176.244 176.870 -0.059 0.000 1.013 6 L CA -0.643 54.160 54.840 -0.061 0.000 0.816 6 L CB 2.201 44.217 42.059 -0.072 0.000 1.287 6 L HN 0.544 nan 8.230 nan 0.000 0.435 7 I N 1.670 122.203 120.570 -0.063 0.000 2.680 7 I HA 0.324 4.490 4.170 -0.007 0.000 0.291 7 I C -0.783 175.294 176.117 -0.067 0.000 1.244 7 I CA -0.472 60.802 61.300 -0.043 0.000 1.042 7 I CB 2.165 40.140 38.000 -0.042 0.000 1.277 7 I HN 0.691 nan 8.210 nan 0.000 0.423 8 R N 5.177 125.635 120.500 -0.070 0.000 2.490 8 R HA 0.311 4.647 4.340 -0.007 0.000 0.278 8 R C -0.536 175.643 176.300 -0.202 0.000 1.069 8 R CA -0.327 55.676 56.100 -0.162 0.000 1.080 8 R CB 0.610 30.804 30.300 -0.176 0.000 1.030 8 R HN 0.754 nan 8.270 nan 0.000 0.491 9 H N 0.886 119.878 119.070 -0.130 0.000 2.998 9 H HA 0.149 4.700 4.556 -0.008 0.000 0.353 9 H C 0.515 175.821 175.328 -0.037 0.000 1.099 9 H CA 0.084 56.065 56.048 -0.112 0.000 1.393 9 H CB 0.191 29.852 29.762 -0.169 0.000 1.343 9 H HN 0.755 nan 8.280 nan 0.000 0.609 10 G N 0.934 109.806 108.800 0.121 0.000 2.664 10 G HA2 -0.014 3.942 3.960 -0.007 0.000 0.242 10 G HA3 -0.014 3.942 3.960 -0.007 0.000 0.242 10 G C -0.398 174.618 174.900 0.193 0.000 1.225 10 G CA -0.404 44.752 45.100 0.095 0.000 0.849 10 G HN 0.966 nan 8.290 nan 0.000 0.581 11 E N -0.366 119.901 120.200 0.113 0.000 2.652 11 E HA 0.079 4.425 4.350 -0.007 0.000 0.255 11 E C 0.808 177.500 176.600 0.153 0.000 0.952 11 E CA 0.254 56.733 56.400 0.132 0.000 0.947 11 E CB 0.202 29.947 29.700 0.075 0.000 0.912 11 E HN 0.487 nan 8.360 nan 0.000 0.489 12 S N 2.406 118.217 115.700 0.185 0.000 2.713 12 S HA 0.171 4.637 4.470 -0.007 0.000 0.283 12 S C 1.336 175.997 174.600 0.101 0.000 1.161 12 S CA -0.077 58.175 58.200 0.087 0.000 0.999 12 S CB 1.530 64.734 63.200 0.008 0.000 1.039 12 S HN 0.672 nan 8.310 nan 0.000 0.548 13 T N -1.574 113.019 114.554 0.065 0.000 2.720 13 T HA -0.136 4.210 4.350 -0.007 0.000 0.268 13 T C 1.143 176.024 174.700 0.302 0.000 1.037 13 T CA 1.145 63.329 62.100 0.140 0.000 1.144 13 T CB -0.662 68.270 68.868 0.106 0.000 0.864 13 T HN 0.703 nan 8.240 nan 0.000 0.444 14 W N 2.452 123.755 121.300 0.005 0.000 2.518 14 W HA 0.317 4.977 4.660 -0.001 0.000 0.273 14 W C 2.100 178.618 176.519 -0.001 0.000 1.247 14 W CA -0.803 56.539 57.345 -0.005 0.000 1.288 14 W CB -1.254 28.203 29.460 -0.005 0.000 1.107 14 W HN 0.441 nan 8.180 nan 0.000 0.586 15 N N 0.445 119.294 118.700 0.248 0.000 2.061 15 N HA -0.227 4.509 4.740 -0.007 0.000 0.193 15 N C 1.885 177.455 175.510 0.100 0.000 1.030 15 N CA 1.614 54.761 53.050 0.162 0.000 0.856 15 N CB -0.361 38.229 38.487 0.171 0.000 1.023 15 N HN 0.050 nan 8.380 nan 0.000 0.424 16 K N 1.470 121.935 120.400 0.108 0.000 2.057 16 K HA -0.129 4.187 4.320 -0.007 0.000 0.207 16 K C 1.103 177.726 176.600 0.038 0.000 1.049 16 K CA 1.227 57.554 56.287 0.068 0.000 0.931 16 K CB 0.087 32.630 32.500 0.071 0.000 0.714 16 K HN 0.278 nan 8.250 nan 0.000 0.440 17 E N 0.470 120.698 120.200 0.047 0.000 2.511 17 E HA -0.066 4.280 4.350 -0.007 0.000 0.196 17 E C -0.207 176.329 176.600 -0.108 0.000 1.066 17 E CA -0.126 56.254 56.400 -0.034 0.000 0.871 17 E CB -0.195 29.464 29.700 -0.069 0.000 0.863 17 E HN 0.352 nan 8.360 nan 0.000 0.520 18 N N 1.356 120.005 118.700 -0.085 0.000 2.756 18 N HA -0.195 4.541 4.740 -0.007 0.000 0.248 18 N C -1.121 174.199 175.510 -0.316 0.000 1.062 18 N CA 0.151 53.105 53.050 -0.160 0.000 0.696 18 N CB -0.396 38.006 38.487 -0.141 0.000 0.946 18 N HN 0.138 nan 8.380 nan 0.000 0.548 19 R N 0.494 120.810 120.500 -0.307 0.000 2.637 19 R HA 0.339 4.675 4.340 -0.007 0.000 0.291 19 R C -0.364 175.759 176.300 -0.295 0.000 0.963 19 R CA -0.661 55.160 56.100 -0.464 0.000 0.901 19 R CB 0.723 30.588 30.300 -0.725 0.000 1.160 19 R HN 0.010 nan 8.270 nan 0.000 0.457 20 F N 0.932 120.743 119.950 -0.232 0.000 2.578 20 F HA 0.013 4.537 4.527 -0.005 0.000 0.376 20 F C 1.550 177.369 175.800 0.033 0.000 1.085 20 F CA 0.489 58.275 58.000 -0.357 0.000 1.260 20 F CB 0.482 38.989 39.000 -0.822 0.000 1.095 20 F HN 0.538 nan 8.300 nan 0.000 0.573 21 T N 0.807 115.612 114.554 0.419 0.000 3.156 21 T HA 0.394 4.740 4.350 -0.007 0.000 0.236 21 T C 1.531 176.454 174.700 0.371 0.000 0.978 21 T CA 0.484 62.887 62.100 0.505 0.000 1.240 21 T CB -0.529 68.566 68.868 0.377 0.000 0.951 21 T HN 0.942 nan 8.240 nan 0.000 0.420 22 G N 1.085 110.142 108.800 0.428 0.000 2.561 22 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.289 22 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.289 22 G C 0.362 175.417 174.900 0.259 0.000 1.169 22 G CA 0.512 45.795 45.100 0.306 0.000 0.980 22 G HN 0.437 nan 8.290 nan 0.000 0.550 23 W N 1.260 122.430 121.300 -0.216 0.000 3.256 23 W HA 0.496 5.152 4.660 -0.008 0.000 0.269 23 W C 1.306 177.761 176.519 -0.108 0.000 1.310 23 W CA -0.009 57.241 57.345 -0.159 0.000 1.673 23 W CB -0.727 28.635 29.460 -0.164 0.000 1.115 23 W HN 0.351 nan 8.180 nan 0.000 0.686 24 V N 2.000 121.964 119.914 0.084 0.000 2.599 24 V HA -0.129 3.987 4.120 -0.007 0.000 0.300 24 V C 0.495 176.483 176.094 -0.177 0.000 1.034 24 V CA 0.250 62.518 62.300 -0.052 0.000 1.115 24 V CB 0.642 32.397 31.823 -0.113 0.000 0.934 24 V HN -0.159 nan 8.190 nan 0.000 0.485 25 D N 3.970 124.259 120.400 -0.185 0.000 2.896 25 D HA 0.242 4.878 4.640 -0.007 0.000 0.240 25 D C 0.093 176.224 176.300 -0.281 0.000 1.193 25 D CA -0.208 53.677 54.000 -0.192 0.000 0.983 25 D CB 0.216 40.937 40.800 -0.132 0.000 1.074 25 D HN 0.470 nan 8.370 nan 0.000 0.496 26 V N -0.835 118.839 119.914 -0.400 0.000 3.083 26 V HA 0.482 4.598 4.120 -0.007 0.000 0.306 26 V C 0.537 176.452 176.094 -0.298 0.000 1.077 26 V CA -0.680 61.340 62.300 -0.467 0.000 1.073 26 V CB 1.638 32.977 31.823 -0.807 0.000 1.081 26 V HN 0.045 nan 8.190 nan 0.000 0.474 27 D N 0.307 120.568 120.400 -0.232 0.000 2.487 27 D HA 0.480 5.116 4.640 -0.007 0.000 0.262 27 D C -0.286 175.953 176.300 -0.101 0.000 1.130 27 D CA -0.587 53.321 54.000 -0.152 0.000 1.038 27 D CB 1.543 42.278 40.800 -0.108 0.000 1.142 27 D HN 0.665 nan 8.370 nan 0.000 0.575 28 L N 0.895 122.088 121.223 -0.050 0.000 2.397 28 L HA 0.198 4.534 4.340 -0.007 0.000 0.271 28 L C 1.215 178.099 176.870 0.024 0.000 1.148 28 L CA -0.438 54.407 54.840 0.009 0.000 0.825 28 L CB 0.948 43.038 42.059 0.051 0.000 1.117 28 L HN 0.481 nan 8.230 nan 0.000 0.456 29 T N -1.915 112.663 114.554 0.040 0.000 2.726 29 T HA 0.014 4.360 4.350 -0.007 0.000 0.294 29 T C 0.921 175.644 174.700 0.038 0.000 1.013 29 T CA -0.515 61.609 62.100 0.041 0.000 0.996 29 T CB 1.079 69.975 68.868 0.046 0.000 1.016 29 T HN 0.617 nan 8.240 nan 0.000 0.529 30 E N -0.162 120.057 120.200 0.032 0.000 2.110 30 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 30 E C 2.242 178.847 176.600 0.008 0.000 0.988 30 E CA 1.580 57.994 56.400 0.023 0.000 0.804 30 E CB -0.449 29.265 29.700 0.022 0.000 0.745 30 E HN 0.788 nan 8.360 nan 0.000 0.458 31 Q N -0.678 119.130 119.800 0.013 0.000 2.050 31 Q HA -0.132 4.204 4.340 -0.007 0.000 0.202 31 Q C 2.096 178.098 176.000 0.003 0.000 0.980 31 Q CA 1.743 57.550 55.803 0.007 0.000 0.840 31 Q CB -0.567 28.181 28.738 0.016 0.000 0.898 31 Q HN 0.422 nan 8.270 nan 0.000 0.424 32 G N 0.930 109.743 108.800 0.023 0.000 2.442 32 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.219 32 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.219 32 G C 1.292 176.193 174.900 0.001 0.000 1.141 32 G CA 0.893 46.013 45.100 0.035 0.000 0.763 32 G HN 0.338 nan 8.290 nan 0.000 0.554 33 N N 0.546 119.231 118.700 -0.023 0.000 2.120 33 N HA -0.058 4.678 4.740 -0.007 0.000 0.188 33 N C 2.353 177.669 175.510 -0.323 0.000 1.024 33 N CA 0.717 53.662 53.050 -0.176 0.000 0.852 33 N CB -0.304 38.149 38.487 -0.057 0.000 1.003 33 N HN 0.331 nan 8.380 nan 0.000 0.424 34 R N 1.118 121.527 120.500 -0.151 0.000 2.081 34 R HA -0.056 4.279 4.340 -0.007 0.000 0.235 34 R C 1.968 178.215 176.300 -0.088 0.000 1.131 34 R CA 1.023 57.055 56.100 -0.113 0.000 0.960 34 R CB -0.125 30.144 30.300 -0.051 0.000 0.856 34 R HN 0.412 nan 8.270 nan 0.000 0.436 35 E N 0.361 120.525 120.200 -0.059 0.000 2.077 35 E HA -0.178 4.168 4.350 -0.007 0.000 0.193 35 E C 2.013 178.597 176.600 -0.027 0.000 0.989 35 E CA 1.297 57.680 56.400 -0.028 0.000 0.800 35 E CB -0.096 29.599 29.700 -0.008 0.000 0.746 35 E HN 0.347 nan 8.360 nan 0.000 0.452 36 A N 1.263 124.054 122.820 -0.048 0.000 1.898 36 A HA -0.165 4.151 4.320 -0.007 0.000 0.216 36 A C 2.044 179.626 177.584 -0.004 0.000 1.181 36 A CA 1.165 53.203 52.037 0.001 0.000 0.620 36 A CB -0.314 18.736 19.000 0.084 0.000 0.819 36 A HN 0.059 nan 8.150 nan 0.000 0.442 37 R N -0.805 119.617 120.500 -0.130 0.000 2.073 37 R HA -0.179 4.157 4.340 -0.007 0.000 0.234 37 R C 2.583 178.886 176.300 0.004 0.000 1.134 37 R CA 1.621 57.688 56.100 -0.054 0.000 0.952 37 R CB -0.398 29.832 30.300 -0.116 0.000 0.850 37 R HN 0.783 nan 8.270 nan 0.000 0.433 38 Q N 0.561 120.355 119.800 -0.011 0.000 2.061 38 Q HA -0.204 4.132 4.340 -0.007 0.000 0.204 38 Q C 2.043 178.063 176.000 0.033 0.000 0.984 38 Q CA 1.894 57.704 55.803 0.013 0.000 0.846 38 Q CB -0.123 28.618 28.738 0.005 0.000 0.902 38 Q HN 0.373 nan 8.270 nan 0.000 0.421 39 A N 0.563 123.403 122.820 0.034 0.000 1.892 39 A HA -0.172 4.144 4.320 -0.007 0.000 0.218 39 A C 2.300 179.925 177.584 0.068 0.000 1.188 39 A CA 1.899 53.965 52.037 0.048 0.000 0.631 39 A CB -1.485 17.541 19.000 0.044 0.000 0.822 39 A HN 0.629 nan 8.150 nan 0.000 0.447 40 G N -1.445 107.405 108.800 0.083 0.000 2.418 40 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.217 40 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.217 40 G C 1.595 176.553 174.900 0.097 0.000 1.158 40 G CA 1.011 46.176 45.100 0.109 0.000 0.771 40 G HN 0.461 nan 8.290 nan 0.000 0.545 41 Q N 0.020 119.866 119.800 0.076 0.000 2.084 41 Q HA 0.019 4.355 4.340 -0.007 0.000 0.202 41 Q C 2.822 178.866 176.000 0.073 0.000 0.978 41 Q CA 0.814 56.657 55.803 0.068 0.000 0.844 41 Q CB -0.415 28.354 28.738 0.052 0.000 0.898 41 Q HN 0.510 nan 8.270 nan 0.000 0.426 42 L N 0.079 121.344 121.223 0.070 0.000 2.017 42 L HA -0.213 4.123 4.340 -0.007 0.000 0.208 42 L C 2.474 179.402 176.870 0.097 0.000 1.073 42 L CA 0.912 55.798 54.840 0.076 0.000 0.745 42 L CB -0.498 41.600 42.059 0.064 0.000 0.894 42 L HN 0.179 nan 8.230 nan 0.000 0.432 43 L N -0.267 121.008 121.223 0.087 0.000 2.046 43 L HA -0.244 4.092 4.340 -0.007 0.000 0.208 43 L C 2.737 179.712 176.870 0.175 0.000 1.077 43 L CA 1.369 56.272 54.840 0.105 0.000 0.747 43 L CB -0.501 41.628 42.059 0.117 0.000 0.896 43 L HN 0.257 nan 8.230 nan 0.000 0.432 44 K N 0.528 121.005 120.400 0.128 0.000 2.026 44 K HA -0.225 4.091 4.320 -0.007 0.000 0.208 44 K C 1.916 178.574 176.600 0.097 0.000 1.048 44 K CA 1.748 58.096 56.287 0.103 0.000 0.929 44 K CB -0.037 32.514 32.500 0.085 0.000 0.713 44 K HN 0.324 nan 8.250 nan 0.000 0.439 45 E N -0.163 120.094 120.200 0.095 0.000 2.110 45 E HA -0.147 4.199 4.350 -0.007 0.000 0.193 45 E C 1.607 178.263 176.600 0.094 0.000 0.988 45 E CA 1.047 57.495 56.400 0.080 0.000 0.804 45 E CB -0.055 29.687 29.700 0.070 0.000 0.745 45 E HN 0.438 nan 8.360 nan 0.000 0.458 46 A N 0.105 123.019 122.820 0.157 0.000 2.235 46 A HA 0.235 4.551 4.320 -0.007 0.000 0.208 46 A C 1.607 179.258 177.584 0.111 0.000 1.172 46 A CA 0.755 52.910 52.037 0.195 0.000 0.786 46 A CB -0.406 18.820 19.000 0.377 0.000 0.804 46 A HN 0.327 nan 8.150 nan 0.000 0.479 47 G N -2.092 106.755 108.800 0.078 0.000 2.143 47 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.248 47 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.248 47 G C -0.027 174.802 174.900 -0.119 0.000 0.991 47 G CA 0.288 45.370 45.100 -0.030 0.000 0.689 47 G HN 0.468 nan 8.290 nan 0.000 0.522 48 Y N 0.027 120.267 120.300 -0.101 0.000 2.336 48 Y HA 0.567 5.113 4.550 -0.006 0.000 0.331 48 Y C 1.150 176.832 175.900 -0.364 0.000 1.211 48 Y CA 1.055 59.010 58.100 -0.242 0.000 1.346 48 Y CB 1.479 39.779 38.460 -0.266 0.000 1.271 48 Y HN 0.164 nan 8.280 nan 0.000 0.538 49 T N 2.355 116.676 114.554 -0.388 0.000 2.841 49 T HA 0.694 5.040 4.350 -0.007 0.000 0.296 49 T C -1.879 172.395 174.700 -0.711 0.000 1.166 49 T CA -0.693 61.150 62.100 -0.428 0.000 1.007 49 T CB 0.586 69.368 68.868 -0.143 0.000 1.253 49 T HN 0.279 nan 8.240 nan 0.000 0.511 50 F N 1.270 121.260 119.950 0.066 0.000 2.556 50 F HA 0.436 4.959 4.527 -0.007 0.000 0.314 50 F C 0.978 176.787 175.800 0.014 0.000 1.106 50 F CA -1.034 56.995 58.000 0.047 0.000 0.911 50 F CB 1.927 40.944 39.000 0.027 0.000 1.190 50 F HN 0.521 nan 8.300 nan 0.000 0.448 51 D N 1.712 122.240 120.400 0.213 0.000 2.305 51 D HA 0.149 4.785 4.640 -0.007 0.000 0.206 51 D C 0.179 176.521 176.300 0.071 0.000 0.974 51 D CA 1.259 55.331 54.000 0.120 0.000 0.871 51 D CB 1.320 42.181 40.800 0.101 0.000 0.947 51 D HN 0.387 nan 8.370 nan 0.000 0.516 52 I N -0.485 120.131 120.570 0.076 0.000 2.828 52 I HA 0.439 4.605 4.170 -0.007 0.000 0.295 52 I C -2.091 173.967 176.117 -0.098 0.000 1.459 52 I CA -0.720 60.546 61.300 -0.057 0.000 1.015 52 I CB 2.058 40.002 38.000 -0.093 0.000 1.345 52 I HN -0.183 nan 8.210 nan 0.000 0.449 53 A N 5.417 128.093 122.820 -0.241 0.000 2.374 53 A HA 0.808 5.124 4.320 -0.007 0.000 0.317 53 A C -2.084 175.258 177.584 -0.404 0.000 1.094 53 A CA -0.302 51.586 52.037 -0.249 0.000 0.765 53 A CB 1.093 19.950 19.000 -0.240 0.000 1.268 53 A HN 0.628 nan 8.150 nan 0.000 0.438 54 Y N 0.234 120.439 120.300 -0.159 0.000 2.377 54 Y HA 0.689 5.235 4.550 -0.007 0.000 0.339 54 Y C 0.855 176.664 175.900 -0.150 0.000 1.011 54 Y CA 0.015 58.027 58.100 -0.146 0.000 1.093 54 Y CB 2.607 41.011 38.460 -0.094 0.000 1.201 54 Y HN 0.782 nan 8.280 nan 0.000 0.455 55 T N 0.455 114.988 114.554 -0.036 0.000 2.778 55 T HA 0.509 4.855 4.350 -0.007 0.000 0.293 55 T C -0.250 174.466 174.700 0.027 0.000 1.144 55 T CA -0.504 61.576 62.100 -0.033 0.000 1.010 55 T CB 0.807 69.618 68.868 -0.094 0.000 1.325 55 T HN 0.707 nan 8.240 nan 0.000 0.515 56 S N 0.014 115.753 115.700 0.065 0.000 2.552 56 S HA 0.370 4.836 4.470 -0.007 0.000 0.271 56 S C 1.322 175.974 174.600 0.086 0.000 1.168 56 S CA 0.258 58.513 58.200 0.093 0.000 1.026 56 S CB 0.190 63.513 63.200 0.205 0.000 1.120 56 S HN 1.200 nan 8.310 nan 0.000 0.514 57 V N -1.719 118.211 119.914 0.027 0.000 3.444 57 V HA 0.469 4.585 4.120 -0.007 0.000 0.308 57 V C -0.109 175.932 176.094 -0.089 0.000 1.371 57 V CA -0.256 62.024 62.300 -0.033 0.000 1.141 57 V CB -1.273 30.494 31.823 -0.094 0.000 1.037 57 V HN 0.562 nan 8.190 nan 0.000 0.433 58 L N 1.802 123.000 121.223 -0.042 0.000 2.295 58 L HA 0.469 4.805 4.340 -0.007 0.000 0.285 58 L C 1.546 178.361 176.870 -0.091 0.000 1.035 58 L CA -0.547 54.255 54.840 -0.063 0.000 0.806 58 L CB 1.807 43.845 42.059 -0.035 0.000 1.214 58 L HN 0.248 nan 8.230 nan 0.000 0.426 59 K N 3.613 123.913 120.400 -0.168 0.000 2.283 59 K HA -0.125 4.191 4.320 -0.007 0.000 0.202 59 K C 1.727 178.180 176.600 -0.245 0.000 1.048 59 K CA 0.922 57.059 56.287 -0.251 0.000 0.948 59 K CB -0.024 32.320 32.500 -0.260 0.000 0.742 59 K HN 0.647 nan 8.250 nan 0.000 0.458 60 R N 0.862 121.238 120.500 -0.206 0.000 2.096 60 R HA -0.018 4.318 4.340 -0.007 0.000 0.235 60 R C 2.214 178.406 176.300 -0.180 0.000 1.127 60 R CA 1.298 57.263 56.100 -0.225 0.000 0.968 60 R CB -0.580 29.479 30.300 -0.402 0.000 0.861 60 R HN 0.220 nan 8.270 nan 0.000 0.440 61 A N 1.774 124.469 122.820 -0.208 0.000 1.897 61 A HA 0.034 4.350 4.320 -0.007 0.000 0.215 61 A C 2.283 179.759 177.584 -0.180 0.000 1.181 61 A CA 0.957 52.866 52.037 -0.214 0.000 0.620 61 A CB -0.336 18.447 19.000 -0.363 0.000 0.821 61 A HN 0.275 nan 8.150 nan 0.000 0.443 62 I N -1.001 119.431 120.570 -0.230 0.000 2.252 62 I HA -0.210 3.956 4.170 -0.007 0.000 0.245 62 I C 2.677 178.449 176.117 -0.575 0.000 1.102 62 I CA 1.483 62.570 61.300 -0.355 0.000 1.385 62 I CB -0.279 37.470 38.000 -0.419 0.000 1.064 62 I HN 0.304 nan 8.210 nan 0.000 0.414 63 R N 0.439 120.627 120.500 -0.520 0.000 2.115 63 R HA -0.127 4.209 4.340 -0.007 0.000 0.230 63 R C 2.237 178.478 176.300 -0.099 0.000 1.111 63 R CA 1.649 57.496 56.100 -0.422 0.000 0.976 63 R CB -0.162 29.970 30.300 -0.280 0.000 0.870 63 R HN 0.271 nan 8.270 nan 0.000 0.445 64 T N 1.663 116.198 114.554 -0.031 0.000 2.746 64 T HA -0.166 4.180 4.350 -0.007 0.000 0.267 64 T C 1.627 176.378 174.700 0.085 0.000 1.039 64 T CA 1.302 63.453 62.100 0.086 0.000 1.142 64 T CB -0.209 68.685 68.868 0.043 0.000 0.866 64 T HN 0.161 nan 8.240 nan 0.000 0.444 65 L N -0.024 121.205 121.223 0.010 0.000 2.017 65 L HA -0.031 4.305 4.340 -0.007 0.000 0.208 65 L C 2.002 178.988 176.870 0.192 0.000 1.073 65 L CA 1.675 56.544 54.840 0.049 0.000 0.745 65 L CB -0.917 41.141 42.059 -0.002 0.000 0.894 65 L HN 0.298 nan 8.230 nan 0.000 0.432 66 W N -0.017 121.245 121.300 -0.063 0.000 2.338 66 W HA -0.202 4.454 4.660 -0.006 0.000 0.304 66 W C 2.965 179.438 176.519 -0.078 0.000 1.212 66 W CA 1.606 58.892 57.345 -0.098 0.000 1.264 66 W CB -1.316 28.044 29.460 -0.167 0.000 1.142 66 W HN 0.350 nan 8.180 nan 0.000 0.512 67 H N -0.960 118.249 119.070 0.233 0.000 2.353 67 H HA -0.099 4.453 4.556 -0.007 0.000 0.300 67 H C 2.279 177.669 175.328 0.104 0.000 1.090 67 H CA 2.035 58.165 56.048 0.137 0.000 1.327 67 H CB -0.848 28.975 29.762 0.101 0.000 1.383 67 H HN -0.040 nan 8.280 nan 0.000 0.508 68 V N 1.259 121.307 119.914 0.223 0.000 2.295 68 V HA -0.255 3.860 4.120 -0.007 0.000 0.246 68 V C 2.469 178.646 176.094 0.138 0.000 1.049 68 V CA 1.690 64.083 62.300 0.155 0.000 1.024 68 V CB -0.466 31.422 31.823 0.107 0.000 0.648 68 V HN 0.415 nan 8.190 nan 0.000 0.447 69 Q N -0.615 119.252 119.800 0.113 0.000 2.096 69 Q HA -0.263 4.073 4.340 -0.007 0.000 0.204 69 Q C 2.155 178.185 176.000 0.050 0.000 0.982 69 Q CA 1.873 57.712 55.803 0.060 0.000 0.850 69 Q CB -0.321 28.425 28.738 0.014 0.000 0.901 69 Q HN 0.620 nan 8.270 nan 0.000 0.422 70 D N 0.325 120.765 120.400 0.065 0.000 2.087 70 D HA -0.181 4.455 4.640 -0.007 0.000 0.192 70 D C 1.964 178.313 176.300 0.081 0.000 0.993 70 D CA 1.238 55.274 54.000 0.059 0.000 0.828 70 D CB 0.099 40.948 40.800 0.082 0.000 0.968 70 D HN 0.094 nan 8.370 nan 0.000 0.448 71 Q N -0.431 119.434 119.800 0.109 0.000 2.124 71 Q HA -0.069 4.267 4.340 -0.007 0.000 0.202 71 Q C 2.263 178.317 176.000 0.090 0.000 0.977 71 Q CA 0.894 56.755 55.803 0.098 0.000 0.850 71 Q CB -0.350 28.451 28.738 0.105 0.000 0.901 71 Q HN 0.507 nan 8.270 nan 0.000 0.429 72 M N 0.073 119.732 119.600 0.098 0.000 2.561 72 M HA -0.008 4.468 4.480 -0.007 0.000 0.238 72 M C -0.193 176.156 176.300 0.083 0.000 1.131 72 M CA 0.203 55.561 55.300 0.096 0.000 1.046 72 M CB 0.095 32.773 32.600 0.129 0.000 1.532 72 M HN -0.006 nan 8.290 nan 0.000 0.497 73 D N 1.541 121.987 120.400 0.077 0.000 2.699 73 D HA -0.176 4.460 4.640 -0.007 0.000 0.239 73 D C -0.560 175.800 176.300 0.100 0.000 1.136 73 D CA 0.649 54.706 54.000 0.096 0.000 0.668 73 D CB -1.060 39.806 40.800 0.109 0.000 1.060 73 D HN 0.420 nan 8.370 nan 0.000 0.429 74 L N 0.159 121.366 121.223 -0.027 0.000 3.209 74 L HA 0.316 4.652 4.340 -0.007 0.000 0.279 74 L C 1.747 178.392 176.870 -0.376 0.000 1.301 74 L CA -0.398 54.261 54.840 -0.302 0.000 1.004 74 L CB 0.101 42.064 42.059 -0.159 0.000 1.402 74 L HN 0.129 nan 8.230 nan 0.000 0.577 75 M N -0.678 118.814 119.600 -0.180 0.000 2.557 75 M HA -0.109 4.367 4.480 -0.007 0.000 0.259 75 M C 1.590 177.819 176.300 -0.118 0.000 1.086 75 M CA 1.685 56.907 55.300 -0.130 0.000 1.096 75 M CB -0.148 32.411 32.600 -0.069 0.000 1.424 75 M HN 0.468 nan 8.290 nan 0.000 0.488 76 Y N -0.806 119.480 120.300 -0.024 0.000 2.457 76 Y HA 0.403 4.949 4.550 -0.006 0.000 0.263 76 Y C 0.641 176.537 175.900 -0.008 0.000 1.164 76 Y CA -1.203 56.884 58.100 -0.022 0.000 1.274 76 Y CB -1.243 37.207 38.460 -0.016 0.000 1.097 76 Y HN -0.016 nan 8.280 nan 0.000 0.523 77 V N -0.863 118.781 119.914 -0.451 0.000 3.003 77 V HA 0.428 4.544 4.120 -0.007 0.000 0.305 77 V C -2.418 173.615 176.094 -0.101 0.000 1.078 77 V CA -2.698 59.460 62.300 -0.237 0.000 1.083 77 V CB 0.459 32.128 31.823 -0.255 0.000 1.039 77 V HN -0.049 nan 8.190 nan 0.000 0.481 78 P HA 0.318 nan 4.420 nan 0.000 0.265 78 P C -0.835 176.364 177.300 -0.167 0.000 1.193 78 P CA 0.124 63.173 63.100 -0.085 0.000 0.765 78 P CB 0.707 32.359 31.700 -0.080 0.000 0.823 79 V N 4.389 124.195 119.914 -0.180 0.000 2.531 79 V HA 0.267 4.383 4.120 -0.007 0.000 0.301 79 V C -0.111 175.739 176.094 -0.406 0.000 1.034 79 V CA -0.696 61.408 62.300 -0.327 0.000 0.865 79 V CB 2.393 34.038 31.823 -0.297 0.000 0.995 79 V HN 0.176 nan 8.190 nan 0.000 0.424 80 V N 4.532 124.125 119.914 -0.535 0.000 2.347 80 V HA 0.409 4.525 4.120 -0.007 0.000 0.280 80 V C -0.555 175.350 176.094 -0.316 0.000 1.021 80 V CA -0.631 61.452 62.300 -0.362 0.000 0.847 80 V CB 1.015 32.594 31.823 -0.406 0.000 0.990 80 V HN 0.925 nan 8.190 nan 0.000 0.444 81 H N 2.187 121.244 119.070 -0.021 0.000 2.552 81 H HA 0.637 5.189 4.556 -0.007 0.000 0.311 81 H C 0.082 175.434 175.328 0.040 0.000 1.071 81 H CA -0.025 56.026 56.048 0.004 0.000 1.307 81 H CB 1.450 31.207 29.762 -0.008 0.000 1.416 81 H HN 0.605 nan 8.280 nan 0.000 0.464 82 S N 3.994 119.772 115.700 0.131 0.000 2.614 82 S HA 0.070 4.536 4.470 -0.007 0.000 0.288 82 S C 0.812 175.442 174.600 0.051 0.000 1.137 82 S CA -1.024 57.228 58.200 0.086 0.000 0.992 82 S CB 0.529 63.729 63.200 -0.000 0.000 1.026 82 S HN 0.862 nan 8.310 nan 0.000 0.486 83 W N 5.764 127.080 121.300 0.027 0.000 2.359 83 W HA -0.123 4.533 4.660 -0.007 0.000 0.275 83 W C 0.817 177.302 176.519 -0.057 0.000 1.217 83 W CA 0.633 57.957 57.345 -0.034 0.000 1.196 83 W CB -0.661 28.861 29.460 0.103 0.000 1.129 83 W HN 0.703 nan 8.180 nan 0.000 0.566 84 R N 0.811 120.832 120.500 -0.799 0.000 2.235 84 R HA 0.022 4.358 4.340 -0.007 0.000 0.213 84 R C 2.045 178.151 176.300 -0.324 0.000 1.059 84 R CA 0.888 56.496 56.100 -0.820 0.000 0.997 84 R CB -0.305 29.502 30.300 -0.822 0.000 0.884 84 R HN 0.289 nan 8.270 nan 0.000 0.462 85 L N 0.723 121.841 121.223 -0.176 0.000 2.592 85 L HA 0.084 4.420 4.340 -0.007 0.000 0.227 85 L C -0.093 176.781 176.870 0.007 0.000 1.127 85 L CA -0.400 54.413 54.840 -0.046 0.000 0.884 85 L CB -0.184 41.884 42.059 0.015 0.000 1.065 85 L HN 0.034 nan 8.230 nan 0.000 0.457 86 N N 1.345 119.962 118.700 -0.138 0.000 2.345 86 N HA -0.070 4.666 4.740 -0.007 0.000 0.243 86 N C 0.350 175.701 175.510 -0.266 0.000 1.246 86 N CA 0.208 53.033 53.050 -0.374 0.000 0.863 86 N CB 0.276 38.294 38.487 -0.782 0.000 1.096 86 N HN 0.042 nan 8.380 nan 0.000 0.446 87 E N 1.116 120.963 120.200 -0.588 0.000 2.492 87 E HA -0.150 4.196 4.350 -0.007 0.000 0.266 87 E C 0.041 176.730 176.600 0.149 0.000 1.047 87 E CA -0.099 56.207 56.400 -0.156 0.000 0.968 87 E CB 0.513 30.117 29.700 -0.161 0.000 0.960 87 E HN 0.249 nan 8.360 nan 0.000 0.452 88 R N 3.373 123.940 120.500 0.112 0.000 2.537 88 R HA -0.113 4.223 4.340 -0.007 0.000 0.281 88 R C -0.493 175.847 176.300 0.067 0.000 0.988 88 R CA 0.091 56.230 56.100 0.066 0.000 1.077 88 R CB -0.063 30.170 30.300 -0.112 0.000 0.932 88 R HN 0.671 nan 8.270 nan 0.000 0.409 89 H N 4.662 123.675 119.070 -0.095 0.000 2.899 89 H HA -0.065 4.487 4.556 -0.006 0.000 0.303 89 H C -0.296 174.875 175.328 -0.262 0.000 1.042 89 H CA 0.452 56.286 56.048 -0.356 0.000 1.479 89 H CB 0.432 29.704 29.762 -0.817 0.000 1.493 89 H HN 0.552 nan 8.280 nan 0.000 0.534 90 Y N 3.917 124.077 120.300 -0.234 0.000 2.471 90 Y HA 0.074 4.621 4.550 -0.004 0.000 0.286 90 Y C 1.774 177.570 175.900 -0.174 0.000 1.188 90 Y CA 0.712 58.719 58.100 -0.155 0.000 1.286 90 Y CB -0.010 38.393 38.460 -0.095 0.000 1.072 90 Y HN 1.082 nan 8.280 nan 0.000 0.517 91 G N 0.895 109.787 108.800 0.154 0.000 2.582 91 G HA2 -0.389 3.567 3.960 -0.007 0.000 0.288 91 G HA3 -0.389 3.567 3.960 -0.007 0.000 0.288 91 G C 1.381 176.254 174.900 -0.045 0.000 1.247 91 G CA 0.450 45.583 45.100 0.054 0.000 0.972 91 G HN 0.597 nan 8.290 nan 0.000 0.557 92 A N -0.656 122.077 122.820 -0.146 0.000 2.172 92 A HA 0.347 4.663 4.320 -0.007 0.000 0.216 92 A C 2.501 179.978 177.584 -0.179 0.000 1.154 92 A CA 1.835 53.784 52.037 -0.147 0.000 0.701 92 A CB -0.327 18.567 19.000 -0.176 0.000 0.789 92 A HN 0.820 nan 8.150 nan 0.000 0.465 93 L N 0.000 121.059 121.223 -0.274 0.000 2.376 93 L HA -0.028 4.308 4.340 -0.007 0.000 0.219 93 L C 0.595 177.397 176.870 -0.113 0.000 1.133 93 L CA 0.037 54.681 54.840 -0.327 0.000 0.816 93 L CB -0.480 41.105 42.059 -0.791 0.000 0.933 93 L HN 0.173 nan 8.230 nan 0.000 0.449 94 S N 0.668 116.351 115.700 -0.030 0.000 2.509 94 S HA 0.295 4.761 4.470 -0.007 0.000 0.287 94 S C 1.174 175.859 174.600 0.141 0.000 1.248 94 S CA 0.633 58.899 58.200 0.110 0.000 1.089 94 S CB 0.655 63.912 63.200 0.096 0.000 0.900 94 S HN 0.600 nan 8.310 nan 0.000 0.496 95 G N 2.512 111.370 108.800 0.098 0.000 2.195 95 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.224 95 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.224 95 G C -0.030 174.652 174.900 -0.364 0.000 0.990 95 G CA -0.480 44.439 45.100 -0.302 0.000 0.639 95 G HN 0.573 nan 8.290 nan 0.000 0.514 96 L N 1.190 122.338 121.223 -0.125 0.000 2.357 96 L HA 0.390 4.726 4.340 -0.007 0.000 0.273 96 L C 0.715 177.486 176.870 -0.165 0.000 1.080 96 L CA -0.930 53.875 54.840 -0.059 0.000 0.803 96 L CB 1.075 43.209 42.059 0.125 0.000 1.174 96 L HN 0.246 nan 8.230 nan 0.000 0.443 97 N N 2.046 120.629 118.700 -0.195 0.000 2.497 97 N HA 0.011 4.747 4.740 -0.007 0.000 0.268 97 N C 0.572 175.920 175.510 -0.269 0.000 1.171 97 N CA 0.003 52.888 53.050 -0.274 0.000 0.948 97 N CB 1.202 39.576 38.487 -0.187 0.000 1.069 97 N HN 0.593 nan 8.380 nan 0.000 0.460 98 K N 2.844 122.925 120.400 -0.531 0.000 2.057 98 K HA -0.127 4.189 4.320 -0.007 0.000 0.207 98 K C 1.796 178.333 176.600 -0.105 0.000 1.049 98 K CA 1.553 57.519 56.287 -0.535 0.000 0.931 98 K CB -0.126 31.965 32.500 -0.682 0.000 0.714 98 K HN 0.633 nan 8.250 nan 0.000 0.440 99 A N 1.948 124.705 122.820 -0.105 0.000 1.877 99 A HA -0.212 4.104 4.320 -0.007 0.000 0.216 99 A C 1.972 179.562 177.584 0.010 0.000 1.186 99 A CA 1.547 53.566 52.037 -0.030 0.000 0.620 99 A CB -0.441 18.532 19.000 -0.046 0.000 0.822 99 A HN 0.300 nan 8.150 nan 0.000 0.443 100 E N -0.793 119.405 120.200 -0.003 0.000 2.077 100 E HA -0.135 4.211 4.350 -0.007 0.000 0.193 100 E C 2.060 178.716 176.600 0.093 0.000 0.989 100 E CA 1.626 58.039 56.400 0.022 0.000 0.800 100 E CB -0.332 29.366 29.700 -0.003 0.000 0.746 100 E HN 0.613 nan 8.360 nan 0.000 0.452 101 T N 0.778 115.439 114.554 0.178 0.000 2.788 101 T HA -0.149 4.197 4.350 -0.007 0.000 0.268 101 T C 1.980 176.898 174.700 0.363 0.000 1.044 101 T CA 1.198 63.519 62.100 0.368 0.000 1.139 101 T CB -0.181 69.008 68.868 0.535 0.000 0.867 101 T HN 0.253 nan 8.240 nan 0.000 0.454 102 A N 1.401 124.363 122.820 0.237 0.000 1.898 102 A HA 0.268 4.584 4.320 -0.007 0.000 0.216 102 A C 2.664 180.307 177.584 0.099 0.000 1.181 102 A CA 1.613 53.750 52.037 0.166 0.000 0.620 102 A CB -1.089 17.980 19.000 0.114 0.000 0.819 102 A HN 0.486 nan 8.150 nan 0.000 0.442 103 A N -0.013 122.845 122.820 0.063 0.000 1.908 103 A HA -0.221 4.095 4.320 -0.007 0.000 0.218 103 A C 2.150 179.727 177.584 -0.012 0.000 1.181 103 A CA 2.167 54.214 52.037 0.017 0.000 0.627 103 A CB -0.456 18.546 19.000 0.002 0.000 0.818 103 A HN 0.560 nan 8.150 nan 0.000 0.445 104 K N -2.265 118.120 120.400 -0.025 0.000 2.062 104 K HA -0.090 4.226 4.320 -0.007 0.000 0.205 104 K C 1.054 177.477 176.600 -0.296 0.000 1.051 104 K CA 1.470 57.633 56.287 -0.208 0.000 0.941 104 K CB -0.149 32.148 32.500 -0.339 0.000 0.719 104 K HN 0.569 nan 8.250 nan 0.000 0.440 105 Y N -0.454 119.880 120.300 0.057 0.000 2.481 105 Y HA 0.313 4.859 4.550 -0.006 0.000 0.247 105 Y C 0.371 176.232 175.900 -0.064 0.000 1.151 105 Y CA 0.095 58.202 58.100 0.013 0.000 1.238 105 Y CB 1.549 40.037 38.460 0.046 0.000 1.179 105 Y HN 0.225 nan 8.280 nan 0.000 0.524 106 G N 0.617 109.463 108.800 0.077 0.000 2.719 106 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.686 106 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.686 106 G C -0.374 174.529 174.900 0.005 0.000 1.201 106 G CA -0.251 44.859 45.100 0.018 0.000 0.768 106 G HN 0.202 nan 8.290 nan 0.000 0.629 107 D N 0.928 121.330 120.400 0.002 0.000 2.117 107 D HA 0.151 4.787 4.640 -0.007 0.000 0.197 107 D C 2.721 179.006 176.300 -0.026 0.000 0.987 107 D CA 2.914 56.918 54.000 0.007 0.000 0.829 107 D CB 0.034 40.841 40.800 0.012 0.000 0.961 107 D HN 0.916 nan 8.370 nan 0.000 0.460 108 E N 0.597 120.766 120.200 -0.052 0.000 2.051 108 E HA -0.267 4.079 4.350 -0.007 0.000 0.192 108 E C 1.957 178.458 176.600 -0.165 0.000 0.991 108 E CA 1.671 58.023 56.400 -0.079 0.000 0.799 108 E CB -0.975 28.682 29.700 -0.071 0.000 0.748 108 E HN 0.242 nan 8.360 nan 0.000 0.449 109 Q N 0.181 119.828 119.800 -0.255 0.000 2.096 109 Q HA -0.092 4.244 4.340 -0.007 0.000 0.204 109 Q C 2.219 177.774 176.000 -0.742 0.000 0.982 109 Q CA 2.040 57.503 55.803 -0.566 0.000 0.850 109 Q CB -0.597 27.766 28.738 -0.625 0.000 0.901 109 Q HN 0.414 nan 8.270 nan 0.000 0.422 110 V N 0.369 120.080 119.914 -0.338 0.000 2.407 110 V HA -0.220 3.896 4.120 -0.007 0.000 0.248 110 V C 2.298 178.438 176.094 0.078 0.000 1.055 110 V CA 1.665 63.962 62.300 -0.003 0.000 1.049 110 V CB -0.516 31.431 31.823 0.207 0.000 0.662 110 V HN 0.411 nan 8.190 nan 0.000 0.455 111 L N -0.655 120.575 121.223 0.012 0.000 2.141 111 L HA -0.119 4.217 4.340 -0.007 0.000 0.209 111 L C 2.356 179.253 176.870 0.045 0.000 1.094 111 L CA 1.001 55.876 54.840 0.059 0.000 0.763 111 L CB -0.079 42.000 42.059 0.033 0.000 0.908 111 L HN 0.164 nan 8.230 nan 0.000 0.437 112 V N -1.082 118.800 119.914 -0.053 0.000 2.261 112 V HA -0.305 3.811 4.120 -0.007 0.000 0.246 112 V C 2.213 178.363 176.094 0.094 0.000 1.047 112 V CA 1.925 64.200 62.300 -0.041 0.000 1.015 112 V CB -0.736 30.988 31.823 -0.165 0.000 0.642 112 V HN 0.547 nan 8.190 nan 0.000 0.446 113 W N 0.489 121.785 121.300 -0.007 0.000 2.342 113 W HA -0.101 4.554 4.660 -0.009 0.000 0.297 113 W C 2.716 179.256 176.519 0.035 0.000 1.213 113 W CA 1.197 58.525 57.345 -0.029 0.000 1.251 113 W CB -0.986 28.415 29.460 -0.099 0.000 1.136 113 W HN 0.225 nan 8.180 nan 0.000 0.526 114 R N -0.465 120.233 120.500 0.330 0.000 2.062 114 R HA -0.068 4.268 4.340 -0.007 0.000 0.229 114 R C 1.722 178.140 176.300 0.198 0.000 1.128 114 R CA 1.080 57.376 56.100 0.327 0.000 0.960 114 R CB -0.023 30.484 30.300 0.344 0.000 0.855 114 R HN -0.072 nan 8.270 nan 0.000 0.432 115 R N -0.870 119.722 120.500 0.153 0.000 2.539 115 R HA 0.159 4.495 4.340 -0.007 0.000 0.342 115 R C -0.086 176.281 176.300 0.112 0.000 0.941 115 R CA -0.060 56.114 56.100 0.123 0.000 1.146 115 R CB 0.889 31.260 30.300 0.118 0.000 1.541 115 R HN -0.069 nan 8.270 nan 0.000 0.525 116 S N 0.989 116.749 115.700 0.100 0.000 2.525 116 S HA -0.046 4.420 4.470 -0.007 0.000 0.285 116 S C 1.025 175.691 174.600 0.110 0.000 1.283 116 S CA -0.299 57.960 58.200 0.098 0.000 1.072 116 S CB 0.308 63.552 63.200 0.074 0.000 0.867 116 S HN 0.302 nan 8.310 nan 0.000 0.492 117 Y N 4.417 124.728 120.300 0.018 0.000 2.165 117 Y HA -0.144 4.402 4.550 -0.007 0.000 0.286 117 Y C 1.735 177.637 175.900 0.004 0.000 1.155 117 Y CA 2.500 60.605 58.100 0.009 0.000 1.164 117 Y CB 0.048 38.512 38.460 0.008 0.000 0.978 117 Y HN 0.843 nan 8.280 nan 0.000 0.513 118 D N -1.623 118.756 120.400 -0.034 0.000 2.469 118 D HA 0.092 4.728 4.640 -0.007 0.000 0.215 118 D C -0.279 175.986 176.300 -0.057 0.000 1.154 118 D CA 0.467 54.400 54.000 -0.111 0.000 0.832 118 D CB -0.808 39.997 40.800 0.008 0.000 1.008 118 D HN 0.234 nan 8.370 nan 0.000 0.506 119 T N -0.655 113.888 114.554 -0.018 0.000 2.791 119 T HA 0.589 4.935 4.350 -0.007 0.000 0.288 119 T C -2.893 171.821 174.700 0.023 0.000 0.999 119 T CA -1.712 60.395 62.100 0.012 0.000 0.952 119 T CB 2.511 71.408 68.868 0.049 0.000 0.938 119 T HN -0.183 nan 8.240 nan 0.000 0.444 120 P HA 0.450 nan 4.420 nan 0.000 0.276 120 P C -2.729 174.538 177.300 -0.055 0.000 1.252 120 P CA -1.858 61.205 63.100 -0.061 0.000 0.802 120 P CB -0.304 31.328 31.700 -0.114 0.000 1.035 121 P HA 0.191 nan 4.420 nan 0.000 0.271 121 P C -2.355 174.633 177.300 -0.519 0.000 1.233 121 P CA -1.102 61.677 63.100 -0.536 0.000 0.789 121 P CB -1.531 29.932 31.700 -0.395 0.000 0.951 122 P HA 0.048 nan 4.420 nan 0.000 0.266 122 P C -0.479 176.631 177.300 -0.316 0.000 1.195 122 P CA 0.422 63.248 63.100 -0.456 0.000 0.768 122 P CB 0.101 31.474 31.700 -0.545 0.000 0.838 123 A N 4.068 126.761 122.820 -0.212 0.000 2.407 123 A HA 0.268 4.584 4.320 -0.007 0.000 0.248 123 A C 0.217 177.718 177.584 -0.138 0.000 1.082 123 A CA -0.468 51.465 52.037 -0.174 0.000 0.785 123 A CB -0.355 18.554 19.000 -0.152 0.000 1.020 123 A HN 0.541 nan 8.150 nan 0.000 0.489 124 L N 1.900 123.055 121.223 -0.113 0.000 2.485 124 L HA 0.070 4.406 4.340 -0.007 0.000 0.275 124 L C 0.652 177.483 176.870 -0.064 0.000 1.207 124 L CA -0.242 54.556 54.840 -0.071 0.000 0.855 124 L CB 0.256 42.288 42.059 -0.045 0.000 1.114 124 L HN 0.663 nan 8.230 nan 0.000 0.485 125 E N 3.923 124.101 120.200 -0.035 0.000 2.392 125 E HA 0.038 4.384 4.350 -0.007 0.000 0.264 125 E C -1.550 175.061 176.600 0.018 0.000 1.024 125 E CA -1.566 54.825 56.400 -0.014 0.000 0.903 125 E CB 0.497 30.194 29.700 -0.006 0.000 0.963 125 E HN 0.359 nan 8.360 nan 0.000 0.432 126 P HA -0.072 nan 4.420 nan 0.000 0.221 126 P C 1.066 178.455 177.300 0.148 0.000 1.150 126 P CA 0.978 64.171 63.100 0.155 0.000 0.800 126 P CB 0.230 31.992 31.700 0.103 0.000 0.787 127 G N -0.798 108.043 108.800 0.069 0.000 2.920 127 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.208 127 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.208 127 G C 0.415 175.346 174.900 0.052 0.000 1.159 127 G CA -0.114 45.021 45.100 0.058 0.000 0.784 127 G HN 0.199 nan 8.290 nan 0.000 0.535 128 D N 0.751 121.178 120.400 0.045 0.000 2.488 128 D HA -0.016 4.620 4.640 -0.007 0.000 0.238 128 D C 1.067 177.394 176.300 0.045 0.000 1.138 128 D CA -0.073 53.948 54.000 0.035 0.000 0.873 128 D CB 0.795 41.608 40.800 0.021 0.000 1.183 128 D HN 0.107 nan 8.370 nan 0.000 0.458 129 E N 3.210 123.437 120.200 0.044 0.000 2.267 129 E HA -0.187 4.159 4.350 -0.007 0.000 0.197 129 E C 1.577 178.208 176.600 0.052 0.000 0.998 129 E CA 0.754 57.184 56.400 0.049 0.000 0.830 129 E CB 0.092 29.819 29.700 0.045 0.000 0.751 129 E HN 0.487 nan 8.360 nan 0.000 0.491 130 R N 0.456 120.985 120.500 0.048 0.000 2.299 130 R HA 0.134 4.470 4.340 -0.007 0.000 0.197 130 R C 0.926 177.247 176.300 0.034 0.000 0.971 130 R CA 0.171 56.304 56.100 0.054 0.000 1.030 130 R CB 0.130 30.465 30.300 0.058 0.000 0.932 130 R HN -0.043 nan 8.270 nan 0.000 0.477 131 A N 2.251 125.068 122.820 -0.005 0.000 2.425 131 A HA 0.141 4.457 4.320 -0.007 0.000 0.242 131 A C -1.499 175.983 177.584 -0.171 0.000 1.077 131 A CA -0.951 51.004 52.037 -0.137 0.000 0.781 131 A CB 0.060 19.001 19.000 -0.100 0.000 1.020 131 A HN 0.045 nan 8.150 nan 0.000 0.494 132 P HA 0.025 nan 4.420 nan 0.000 0.255 132 P C 0.239 177.508 177.300 -0.052 0.000 1.248 132 P CA 0.624 63.642 63.100 -0.138 0.000 0.807 132 P CB 0.023 31.547 31.700 -0.294 0.000 1.150 133 Y N 1.303 121.640 120.300 0.062 0.000 2.242 133 Y HA 0.019 4.565 4.550 -0.006 0.000 0.291 133 Y C 2.606 178.539 175.900 0.055 0.000 1.137 133 Y CA 1.277 59.399 58.100 0.036 0.000 1.181 133 Y CB -1.386 37.070 38.460 -0.007 0.000 0.989 133 Y HN 0.003 nan 8.280 nan 0.000 0.527 134 A N -0.932 122.003 122.820 0.192 0.000 2.345 134 A HA 0.044 4.360 4.320 -0.007 0.000 0.225 134 A C 0.291 177.925 177.584 0.083 0.000 1.243 134 A CA -0.127 51.981 52.037 0.118 0.000 0.875 134 A CB -0.295 18.759 19.000 0.089 0.000 0.929 134 A HN 0.144 nan 8.150 nan 0.000 0.502 135 D N 0.980 121.448 120.400 0.113 0.000 2.343 135 D HA 0.160 4.796 4.640 -0.007 0.000 0.255 135 D C -1.521 174.743 176.300 -0.060 0.000 1.187 135 D CA -1.705 52.321 54.000 0.043 0.000 0.875 135 D CB 1.453 42.339 40.800 0.143 0.000 1.136 135 D HN 0.062 nan 8.370 nan 0.000 0.469 136 P HA -0.093 nan 4.420 nan 0.000 0.225 136 P C 1.017 178.189 177.300 -0.213 0.000 1.148 136 P CA 0.704 63.735 63.100 -0.115 0.000 0.779 136 P CB 0.363 32.009 31.700 -0.091 0.000 0.780 137 R N -1.164 119.087 120.500 -0.415 0.000 2.152 137 R HA -0.097 4.238 4.340 -0.007 0.000 0.232 137 R C 1.186 177.094 176.300 -0.653 0.000 1.117 137 R CA 1.210 56.925 56.100 -0.641 0.000 0.981 137 R CB -0.527 29.147 30.300 -1.043 0.000 0.870 137 R HN 0.318 nan 8.270 nan 0.000 0.451 138 Y N -1.335 118.927 120.300 -0.065 0.000 2.584 138 Y HA 0.399 4.945 4.550 -0.007 0.000 0.254 138 Y C 1.483 177.319 175.900 -0.107 0.000 1.177 138 Y CA -0.694 57.325 58.100 -0.135 0.000 1.216 138 Y CB -0.013 38.377 38.460 -0.116 0.000 1.172 138 Y HN -0.012 nan 8.280 nan 0.000 0.529 139 A N 0.268 123.085 122.820 -0.005 0.000 2.121 139 A HA -0.084 4.232 4.320 -0.007 0.000 0.218 139 A C 2.014 179.602 177.584 0.006 0.000 1.154 139 A CA 1.248 53.291 52.037 0.010 0.000 0.679 139 A CB -0.123 18.872 19.000 -0.009 0.000 0.795 139 A HN 0.085 nan 8.150 nan 0.000 0.458 140 K N -0.241 120.159 120.400 -0.001 0.000 2.374 140 K HA 0.213 4.529 4.320 -0.007 0.000 0.196 140 K C -0.192 176.404 176.600 -0.007 0.000 1.023 140 K CA 0.102 56.396 56.287 0.013 0.000 1.103 140 K CB 0.353 32.879 32.500 0.043 0.000 0.848 140 K HN 0.300 nan 8.250 nan 0.000 0.528 141 V N 4.044 123.910 119.914 -0.080 0.000 2.465 141 V HA 0.172 4.287 4.120 -0.007 0.000 0.279 141 V C -2.253 173.782 176.094 -0.098 0.000 1.045 141 V CA -1.971 60.216 62.300 -0.188 0.000 0.938 141 V CB 0.962 32.438 31.823 -0.579 0.000 0.986 141 V HN 0.025 nan 8.190 nan 0.000 0.467 142 P HA 0.255 nan 4.420 nan 0.000 0.271 142 P C 0.806 178.090 177.300 -0.028 0.000 1.216 142 P CA -0.219 62.867 63.100 -0.023 0.000 0.776 142 P CB 0.642 32.343 31.700 0.001 0.000 0.881 143 R N 2.382 122.882 120.500 0.000 0.000 2.113 143 R HA -0.201 4.135 4.340 -0.007 0.000 0.244 143 R C 1.932 178.263 176.300 0.052 0.000 1.142 143 R CA 1.786 57.914 56.100 0.047 0.000 0.953 143 R CB -0.334 29.937 30.300 -0.048 0.000 0.860 143 R HN 0.653 nan 8.270 nan 0.000 0.438 144 E N 0.830 121.028 120.200 -0.004 0.000 2.268 144 E HA -0.227 4.119 4.350 -0.007 0.000 0.195 144 E C 1.331 177.923 176.600 -0.014 0.000 0.995 144 E CA 1.272 57.666 56.400 -0.010 0.000 0.836 144 E CB -0.170 29.518 29.700 -0.020 0.000 0.763 144 E HN 0.496 nan 8.360 nan 0.000 0.491 145 Q N 0.270 120.057 119.800 -0.021 0.000 2.424 145 Q HA 0.224 4.560 4.340 -0.007 0.000 0.204 145 Q C 0.475 176.418 176.000 -0.096 0.000 0.933 145 Q CA -0.098 55.695 55.803 -0.016 0.000 0.929 145 Q CB 0.333 29.094 28.738 0.037 0.000 1.037 145 Q HN 0.248 nan 8.270 nan 0.000 0.511 146 L N 3.754 124.882 121.223 -0.158 0.000 2.410 146 L HA 0.179 4.515 4.340 -0.007 0.000 0.273 146 L C -1.970 174.674 176.870 -0.376 0.000 1.144 146 L CA -1.682 52.971 54.840 -0.311 0.000 0.863 146 L CB 0.178 42.045 42.059 -0.321 0.000 1.140 146 L HN -0.034 nan 8.230 nan 0.000 0.463 147 P HA 0.147 nan 4.420 nan 0.000 0.278 147 P C 0.110 176.801 177.300 -1.015 0.000 1.238 147 P CA -0.394 62.306 63.100 -0.668 0.000 0.794 147 P CB 1.405 32.696 31.700 -0.681 0.000 0.955 148 L N 0.325 121.097 121.223 -0.752 0.000 2.640 148 L HA 0.247 4.583 4.340 -0.007 0.000 0.230 148 L C 1.077 177.545 176.870 -0.669 0.000 1.123 148 L CA 0.526 54.935 54.840 -0.719 0.000 0.900 148 L CB 0.262 42.125 42.059 -0.327 0.000 1.146 148 L HN 0.523 nan 8.230 nan 0.000 0.484 149 T N -0.562 113.605 114.554 -0.645 0.000 2.831 149 T HA 0.311 4.657 4.350 -0.007 0.000 0.333 149 T C -1.901 172.623 174.700 -0.292 0.000 1.684 149 T CA -0.538 61.373 62.100 -0.314 0.000 1.049 149 T CB 1.662 70.401 68.868 -0.214 0.000 1.518 149 T HN 0.094 nan 8.240 nan 0.000 0.491 150 E N 1.037 121.120 120.200 -0.195 0.000 2.321 150 E HA 0.511 4.857 4.350 -0.007 0.000 0.278 150 E C -0.477 176.015 176.600 -0.180 0.000 0.902 150 E CA -0.982 55.312 56.400 -0.177 0.000 0.758 150 E CB 1.656 31.276 29.700 -0.132 0.000 1.213 150 E HN 0.937 nan 8.360 nan 0.000 0.426 151 C N 0.635 119.832 119.300 -0.173 0.000 2.345 151 C HA 0.399 4.855 4.460 -0.007 0.000 0.369 151 C C 1.828 176.687 174.990 -0.218 0.000 1.273 151 C CA -0.790 58.117 59.018 -0.185 0.000 2.310 151 C CB -0.030 27.598 27.740 -0.187 0.000 2.219 151 C HN 0.922 nan 8.230 nan 0.000 0.587 152 L N 1.259 122.345 121.223 -0.229 0.000 2.079 152 L HA -0.105 4.231 4.340 -0.007 0.000 0.210 152 L C 2.667 179.320 176.870 -0.362 0.000 1.081 152 L CA 2.036 56.756 54.840 -0.200 0.000 0.752 152 L CB -1.083 40.964 42.059 -0.020 0.000 0.896 152 L HN 0.943 nan 8.230 nan 0.000 0.433 153 K N -0.741 119.182 120.400 -0.795 0.000 2.063 153 K HA -0.216 4.100 4.320 -0.007 0.000 0.208 153 K C 1.731 178.165 176.600 -0.277 0.000 1.048 153 K CA 1.871 57.713 56.287 -0.742 0.000 0.928 153 K CB -0.167 31.843 32.500 -0.818 0.000 0.713 153 K HN 0.398 nan 8.250 nan 0.000 0.442 154 D N -0.029 120.236 120.400 -0.225 0.000 2.097 154 D HA -0.132 4.504 4.640 -0.007 0.000 0.195 154 D C 1.858 178.112 176.300 -0.077 0.000 0.989 154 D CA 1.662 55.589 54.000 -0.123 0.000 0.827 154 D CB -0.521 40.208 40.800 -0.118 0.000 0.966 154 D HN 0.299 nan 8.370 nan 0.000 0.456 155 T N 1.055 115.561 114.554 -0.080 0.000 2.720 155 T HA -0.112 4.234 4.350 -0.007 0.000 0.268 155 T C 2.322 176.999 174.700 -0.039 0.000 1.037 155 T CA 0.869 62.951 62.100 -0.030 0.000 1.144 155 T CB -0.443 68.413 68.868 -0.019 0.000 0.864 155 T HN -0.022 nan 8.240 nan 0.000 0.444 156 V N 1.876 121.765 119.914 -0.042 0.000 2.287 156 V HA -0.223 3.893 4.120 -0.007 0.000 0.248 156 V C 2.932 178.993 176.094 -0.054 0.000 1.053 156 V CA 1.816 64.100 62.300 -0.026 0.000 1.027 156 V CB -1.286 30.569 31.823 0.054 0.000 0.646 156 V HN 0.562 nan 8.190 nan 0.000 0.447 157 A N 1.046 123.839 122.820 -0.045 0.000 1.978 157 A HA -0.245 4.071 4.320 -0.007 0.000 0.220 157 A C 2.300 179.851 177.584 -0.054 0.000 1.170 157 A CA 2.150 54.161 52.037 -0.042 0.000 0.636 157 A CB -0.451 18.534 19.000 -0.026 0.000 0.810 157 A HN 0.755 nan 8.150 nan 0.000 0.448 158 R N -1.445 119.020 120.500 -0.059 0.000 2.223 158 R HA 0.205 4.541 4.340 -0.007 0.000 0.198 158 R C 1.354 177.524 176.300 -0.217 0.000 0.984 158 R CA 0.998 57.030 56.100 -0.114 0.000 1.018 158 R CB -0.544 29.722 30.300 -0.058 0.000 0.945 158 R HN 0.129 nan 8.270 nan 0.000 0.479 159 V N 1.661 121.480 119.914 -0.158 0.000 2.323 159 V HA -0.131 3.985 4.120 -0.007 0.000 0.244 159 V C 2.319 178.322 176.094 -0.151 0.000 1.041 159 V CA 1.481 63.682 62.300 -0.166 0.000 1.025 159 V CB -0.377 31.373 31.823 -0.122 0.000 0.656 159 V HN 0.283 nan 8.190 nan 0.000 0.451 160 L N -0.158 120.973 121.223 -0.153 0.000 2.131 160 L HA -0.114 4.222 4.340 -0.007 0.000 0.210 160 L C -0.095 176.714 176.870 -0.102 0.000 1.092 160 L CA 1.534 56.271 54.840 -0.171 0.000 0.759 160 L CB -1.834 40.052 42.059 -0.288 0.000 0.903 160 L HN 0.373 nan 8.230 nan 0.000 0.435 161 P HA -0.183 nan 4.420 nan 0.000 0.218 161 P C 1.740 178.984 177.300 -0.092 0.000 1.149 161 P CA 1.029 64.078 63.100 -0.084 0.000 0.817 161 P CB 0.105 31.762 31.700 -0.071 0.000 0.785 162 L N -1.200 119.954 121.223 -0.116 0.000 2.056 162 L HA -0.075 4.261 4.340 -0.007 0.000 0.207 162 L C 2.200 178.992 176.870 -0.130 0.000 1.078 162 L CA 1.633 56.397 54.840 -0.128 0.000 0.749 162 L CB -1.324 40.641 42.059 -0.156 0.000 0.901 162 L HN 0.074 nan 8.230 nan 0.000 0.433 163 W N 0.759 121.900 121.300 -0.265 0.000 2.332 163 W HA -0.290 4.366 4.660 -0.006 0.000 0.321 163 W C 2.108 178.502 176.519 -0.208 0.000 1.219 163 W CA 2.228 59.415 57.345 -0.263 0.000 1.277 163 W CB -0.540 28.764 29.460 -0.260 0.000 1.161 163 W HN 0.335 nan 8.180 nan 0.000 0.476 164 N N 0.115 118.730 118.700 -0.142 0.000 2.104 164 N HA -0.223 4.513 4.740 -0.007 0.000 0.190 164 N C 1.544 176.920 175.510 -0.223 0.000 1.024 164 N CA 2.012 54.946 53.050 -0.193 0.000 0.853 164 N CB -0.366 38.077 38.487 -0.073 0.000 1.008 164 N HN 0.302 nan 8.380 nan 0.000 0.424 165 E N -0.772 119.324 120.200 -0.174 0.000 2.340 165 E HA 0.122 4.468 4.350 -0.007 0.000 0.194 165 E C 1.071 177.585 176.600 -0.144 0.000 0.996 165 E CA 0.420 56.743 56.400 -0.129 0.000 0.869 165 E CB 0.491 30.147 29.700 -0.073 0.000 0.835 165 E HN 0.188 nan 8.360 nan 0.000 0.493 166 S N -0.414 115.165 115.700 -0.202 0.000 3.186 166 S HA 0.176 4.641 4.470 -0.007 0.000 0.253 166 S C 1.838 176.261 174.600 -0.295 0.000 1.071 166 S CA -0.288 57.818 58.200 -0.157 0.000 0.796 166 S CB 0.239 63.420 63.200 -0.031 0.000 0.818 166 S HN 0.033 nan 8.310 nan 0.000 0.498 167 I N 2.578 122.814 120.570 -0.556 0.000 2.193 167 I HA -0.058 4.108 4.170 -0.007 0.000 0.240 167 I C 2.777 178.394 176.117 -0.833 0.000 1.084 167 I CA 1.199 62.050 61.300 -0.748 0.000 1.365 167 I CB -0.520 37.015 38.000 -0.775 0.000 1.064 167 I HN 0.287 nan 8.210 nan 0.000 0.410 168 A N 1.524 123.581 122.820 -1.273 0.000 1.883 168 A HA -0.121 4.195 4.320 -0.007 0.000 0.217 168 A C 0.089 177.312 177.584 -0.601 0.000 1.186 168 A CA 1.833 53.134 52.037 -1.227 0.000 0.624 168 A CB -1.995 16.221 19.000 -1.307 0.000 0.822 168 A HN 0.269 nan 8.150 nan 0.000 0.444 169 P HA -0.142 nan 4.420 nan 0.000 0.216 169 P C 1.670 178.837 177.300 -0.221 0.000 1.150 169 P CA 1.986 64.929 63.100 -0.262 0.000 0.837 169 P CB -0.116 31.471 31.700 -0.187 0.000 0.786 170 A N -0.815 121.879 122.820 -0.210 0.000 1.930 170 A HA -0.117 4.199 4.320 -0.007 0.000 0.217 170 A C 2.311 179.803 177.584 -0.153 0.000 1.175 170 A CA 1.525 53.493 52.037 -0.115 0.000 0.627 170 A CB -1.600 17.399 19.000 -0.003 0.000 0.815 170 A HN 0.024 nan 8.150 nan 0.000 0.443 171 V N 0.408 120.165 119.914 -0.261 0.000 2.295 171 V HA -0.221 3.895 4.120 -0.007 0.000 0.246 171 V C 2.523 178.271 176.094 -0.578 0.000 1.049 171 V CA 2.059 64.165 62.300 -0.323 0.000 1.024 171 V CB -0.571 31.060 31.823 -0.319 0.000 0.648 171 V HN 0.384 nan 8.190 nan 0.000 0.447 172 K N 0.596 120.677 120.400 -0.531 0.000 2.103 172 K HA -0.073 4.243 4.320 -0.007 0.000 0.207 172 K C 2.024 178.488 176.600 -0.227 0.000 1.048 172 K CA 1.574 57.577 56.287 -0.474 0.000 0.930 172 K CB -0.768 31.583 32.500 -0.247 0.000 0.716 172 K HN 0.494 nan 8.250 nan 0.000 0.444 173 A N 0.033 122.762 122.820 -0.151 0.000 2.255 173 A HA 0.194 4.510 4.320 -0.007 0.000 0.206 173 A C 1.264 178.855 177.584 0.011 0.000 1.193 173 A CA 1.089 53.099 52.037 -0.045 0.000 0.794 173 A CB -0.497 18.479 19.000 -0.039 0.000 0.794 173 A HN 0.396 nan 8.150 nan 0.000 0.481 174 G N -0.637 108.171 108.800 0.014 0.000 2.143 174 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.248 174 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.248 174 G C 0.153 175.108 174.900 0.091 0.000 0.991 174 G CA 0.463 45.640 45.100 0.128 0.000 0.689 174 G HN 0.587 nan 8.290 nan 0.000 0.522 175 K N 0.294 120.721 120.400 0.045 0.000 2.270 175 K HA 0.307 4.623 4.320 -0.007 0.000 0.276 175 K C 0.558 177.231 176.600 0.122 0.000 1.023 175 K CA -0.114 56.218 56.287 0.075 0.000 0.955 175 K CB 0.590 33.126 32.500 0.060 0.000 0.975 175 K HN 0.394 nan 8.250 nan 0.000 0.471 176 Q N 2.020 121.915 119.800 0.159 0.000 2.337 176 Q HA 0.187 4.523 4.340 -0.007 0.000 0.255 176 Q C -0.755 175.466 176.000 0.369 0.000 0.997 176 Q CA -0.388 55.560 55.803 0.241 0.000 0.925 176 Q CB 1.061 29.902 28.738 0.172 0.000 1.212 176 Q HN 0.233 nan 8.270 nan 0.000 0.436 177 V N 3.973 124.096 119.914 0.350 0.000 2.483 177 V HA 0.384 4.500 4.120 -0.007 0.000 0.295 177 V C -0.585 175.604 176.094 0.158 0.000 1.035 177 V CA -0.865 61.593 62.300 0.263 0.000 0.896 177 V CB 1.524 33.469 31.823 0.205 0.000 0.986 177 V HN 0.549 nan 8.190 nan 0.000 0.447 178 L N 6.374 127.479 121.223 -0.197 0.000 2.322 178 L HA 0.669 5.005 4.340 -0.007 0.000 0.281 178 L C -0.668 176.098 176.870 -0.174 0.000 1.014 178 L CA 0.103 54.640 54.840 -0.505 0.000 0.815 178 L CB 1.362 42.642 42.059 -1.298 0.000 1.247 178 L HN 0.552 nan 8.230 nan 0.000 0.421 179 I N 5.431 125.936 120.570 -0.110 0.000 2.382 179 I HA 0.546 4.712 4.170 -0.007 0.000 0.285 179 I C -0.198 175.867 176.117 -0.087 0.000 1.007 179 I CA -0.589 60.686 61.300 -0.040 0.000 1.142 179 I CB 1.683 39.675 38.000 -0.013 0.000 1.289 179 I HN 0.783 nan 8.210 nan 0.000 0.453 180 A N 5.596 128.363 122.820 -0.090 0.000 2.273 180 A HA 0.887 5.203 4.320 -0.007 0.000 0.320 180 A C -0.004 177.514 177.584 -0.111 0.000 1.358 180 A CA -0.044 51.931 52.037 -0.104 0.000 0.910 180 A CB 0.633 19.568 19.000 -0.108 0.000 1.159 180 A HN 0.866 nan 8.150 nan 0.000 0.526 181 A N 2.513 125.252 122.820 -0.135 0.000 4.367 181 A HA 0.870 5.186 4.320 -0.007 0.000 0.174 181 A C -0.442 176.957 177.584 -0.308 0.000 0.690 181 A CA -0.426 51.514 52.037 -0.163 0.000 0.856 181 A CB 0.713 19.722 19.000 0.016 0.000 1.848 181 A HN 0.796 nan 8.150 nan 0.000 0.887 182 H N -1.675 117.438 119.070 0.070 0.000 2.894 182 H HA 0.429 4.981 4.556 -0.007 0.000 0.368 182 H C 1.277 176.636 175.328 0.051 0.000 1.181 182 H CA -0.211 55.916 56.048 0.132 0.000 1.146 182 H CB 1.652 31.511 29.762 0.163 0.000 1.839 182 H HN 0.817 nan 8.280 nan 0.000 0.557 183 G N 0.671 109.580 108.800 0.181 0.000 2.514 183 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.217 183 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.217 183 G C 1.121 176.081 174.900 0.100 0.000 1.198 183 G CA 0.765 45.927 45.100 0.104 0.000 0.780 183 G HN 0.550 nan 8.290 nan 0.000 0.565 184 N N 0.731 119.504 118.700 0.121 0.000 2.354 184 N HA -0.076 4.660 4.740 -0.007 0.000 0.179 184 N C 2.604 178.147 175.510 0.056 0.000 1.021 184 N CA 1.376 54.472 53.050 0.076 0.000 0.887 184 N CB -0.121 38.396 38.487 0.049 0.000 0.974 184 N HN 0.482 nan 8.380 nan 0.000 0.437 185 S N 0.918 116.665 115.700 0.078 0.000 2.414 185 S HA 0.064 4.530 4.470 -0.007 0.000 0.227 185 S C 2.142 176.738 174.600 -0.006 0.000 1.022 185 S CA 0.305 58.527 58.200 0.036 0.000 0.958 185 S CB -0.534 62.700 63.200 0.057 0.000 0.797 185 S HN 0.157 nan 8.310 nan 0.000 0.493 186 L N 0.984 122.209 121.223 0.004 0.000 2.056 186 L HA -0.004 4.332 4.340 -0.007 0.000 0.207 186 L C 3.145 179.974 176.870 -0.068 0.000 1.078 186 L CA 1.224 56.033 54.840 -0.052 0.000 0.749 186 L CB -0.500 41.536 42.059 -0.037 0.000 0.901 186 L HN 0.264 nan 8.230 nan 0.000 0.433 187 R N 0.122 120.612 120.500 -0.017 0.000 2.091 187 R HA -0.176 4.160 4.340 -0.007 0.000 0.238 187 R C 2.440 178.727 176.300 -0.022 0.000 1.136 187 R CA 1.420 57.514 56.100 -0.010 0.000 0.959 187 R CB -0.574 29.747 30.300 0.035 0.000 0.856 187 R HN 0.373 nan 8.270 nan 0.000 0.437 188 A N 1.424 124.237 122.820 -0.011 0.000 1.865 188 A HA -0.198 4.118 4.320 -0.007 0.000 0.217 188 A C 2.131 179.673 177.584 -0.070 0.000 1.191 188 A CA 1.362 53.393 52.037 -0.011 0.000 0.623 188 A CB -0.588 18.401 19.000 -0.019 0.000 0.826 188 A HN 0.259 nan 8.150 nan 0.000 0.444 189 L N -0.234 120.903 121.223 -0.143 0.000 2.046 189 L HA -0.075 4.261 4.340 -0.007 0.000 0.208 189 L C 2.237 178.928 176.870 -0.299 0.000 1.077 189 L CA 1.733 56.417 54.840 -0.260 0.000 0.747 189 L CB -0.381 41.482 42.059 -0.327 0.000 0.896 189 L HN 0.436 nan 8.230 nan 0.000 0.432 190 I N -0.558 119.845 120.570 -0.280 0.000 2.315 190 I HA -0.295 3.871 4.170 -0.007 0.000 0.248 190 I C 2.545 178.550 176.117 -0.186 0.000 1.117 190 I CA 1.261 62.373 61.300 -0.314 0.000 1.404 190 I CB -0.416 37.437 38.000 -0.245 0.000 1.071 190 I HN 0.313 nan 8.210 nan 0.000 0.419 191 K N 0.520 120.859 120.400 -0.101 0.000 2.074 191 K HA -0.289 4.027 4.320 -0.007 0.000 0.209 191 K C 2.348 178.911 176.600 -0.062 0.000 1.048 191 K CA 2.023 58.275 56.287 -0.058 0.000 0.926 191 K CB -0.273 32.223 32.500 -0.006 0.000 0.713 191 K HN 0.292 nan 8.250 nan 0.000 0.444 192 Y N 1.196 121.382 120.300 -0.189 0.000 2.184 192 Y HA -0.105 4.441 4.550 -0.007 0.000 0.290 192 Y C 1.796 177.559 175.900 -0.229 0.000 1.129 192 Y CA 1.270 59.250 58.100 -0.199 0.000 1.144 192 Y CB -0.228 38.079 38.460 -0.255 0.000 0.995 192 Y HN -0.026 nan 8.280 nan 0.000 0.513 193 L N -0.054 120.913 121.223 -0.426 0.000 2.017 193 L HA -0.223 4.113 4.340 -0.007 0.000 0.208 193 L C 1.545 178.245 176.870 -0.284 0.000 1.073 193 L CA 1.750 56.311 54.840 -0.464 0.000 0.745 193 L CB -0.514 41.236 42.059 -0.516 0.000 0.894 193 L HN 0.174 nan 8.230 nan 0.000 0.432 194 D N -0.086 120.206 120.400 -0.180 0.000 2.340 194 D HA 0.074 4.710 4.640 -0.007 0.000 0.220 194 D C 1.223 177.469 176.300 -0.089 0.000 1.039 194 D CA 0.807 54.770 54.000 -0.061 0.000 0.866 194 D CB 0.245 41.062 40.800 0.027 0.000 0.913 194 D HN 0.362 nan 8.370 nan 0.000 0.523 195 G N 1.843 110.549 108.800 -0.157 0.000 2.366 195 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.299 195 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.299 195 G C 0.261 175.112 174.900 -0.082 0.000 1.020 195 G CA -0.017 45.007 45.100 -0.127 0.000 1.026 195 G HN 0.347 nan 8.290 nan 0.000 0.512 196 I N 1.070 121.593 120.570 -0.079 0.000 2.472 196 I HA 0.335 4.501 4.170 -0.007 0.000 0.290 196 I C 1.425 177.481 176.117 -0.102 0.000 1.016 196 I CA -0.100 61.159 61.300 -0.069 0.000 1.348 196 I CB 1.341 39.310 38.000 -0.052 0.000 1.417 196 I HN 0.444 nan 8.210 nan 0.000 0.521 197 S N 3.049 118.688 115.700 -0.101 0.000 2.589 197 S HA 0.064 4.530 4.470 -0.007 0.000 0.265 197 S C 0.655 175.109 174.600 -0.243 0.000 1.342 197 S CA -0.547 57.568 58.200 -0.141 0.000 1.005 197 S CB 0.919 64.062 63.200 -0.096 0.000 0.909 197 S HN 0.589 nan 8.310 nan 0.000 0.555 198 D N 1.533 121.725 120.400 -0.346 0.000 2.123 198 D HA -0.055 4.581 4.640 -0.007 0.000 0.196 198 D C 2.177 178.308 176.300 -0.281 0.000 0.992 198 D CA 1.973 55.626 54.000 -0.580 0.000 0.833 198 D CB -0.900 39.601 40.800 -0.498 0.000 0.954 198 D HN 0.708 nan 8.370 nan 0.000 0.455 199 A N 0.673 123.408 122.820 -0.141 0.000 1.929 199 A HA -0.142 4.174 4.320 -0.007 0.000 0.216 199 A C 1.739 179.296 177.584 -0.045 0.000 1.176 199 A CA 1.446 53.447 52.037 -0.060 0.000 0.628 199 A CB -0.217 18.763 19.000 -0.034 0.000 0.816 199 A HN 0.003 nan 8.150 nan 0.000 0.444 200 D N -0.611 119.753 120.400 -0.060 0.000 2.194 200 D HA -0.051 4.585 4.640 -0.007 0.000 0.204 200 D C 1.604 177.891 176.300 -0.021 0.000 0.964 200 D CA 0.549 54.530 54.000 -0.031 0.000 0.846 200 D CB -0.232 40.550 40.800 -0.031 0.000 0.962 200 D HN 0.348 nan 8.370 nan 0.000 0.490 201 I N 0.599 121.139 120.570 -0.048 0.000 2.567 201 I HA -0.195 3.971 4.170 -0.007 0.000 0.257 201 I C 1.968 178.104 176.117 0.031 0.000 1.184 201 I CA 0.662 61.952 61.300 -0.017 0.000 1.451 201 I CB -0.140 37.833 38.000 -0.044 0.000 1.089 201 I HN -0.203 nan 8.210 nan 0.000 0.441 202 V N 0.894 120.829 119.914 0.036 0.000 2.317 202 V HA -0.314 3.802 4.120 -0.007 0.000 0.251 202 V C 2.333 178.462 176.094 0.059 0.000 1.065 202 V CA 2.187 64.524 62.300 0.062 0.000 1.049 202 V CB -1.558 30.297 31.823 0.054 0.000 0.651 202 V HN 0.619 nan 8.190 nan 0.000 0.450 203 G N -1.106 107.721 108.800 0.045 0.000 3.042 203 G HA2 0.091 4.047 3.960 -0.007 0.000 0.212 203 G HA3 0.091 4.047 3.960 -0.007 0.000 0.212 203 G C 0.408 175.340 174.900 0.053 0.000 1.166 203 G CA -0.236 44.892 45.100 0.047 0.000 0.767 203 G HN 0.391 nan 8.290 nan 0.000 0.546 204 L N 2.614 123.870 121.223 0.055 0.000 2.462 204 L HA 0.300 4.636 4.340 -0.007 0.000 0.272 204 L C -0.714 176.197 176.870 0.068 0.000 1.166 204 L CA -0.715 54.164 54.840 0.064 0.000 0.880 204 L CB 0.306 42.397 42.059 0.054 0.000 1.142 204 L HN 0.222 nan 8.230 nan 0.000 0.473 205 N N 5.905 124.648 118.700 0.071 0.000 2.573 205 N HA 0.307 5.043 4.740 -0.007 0.000 0.262 205 N C -1.047 174.498 175.510 0.059 0.000 1.029 205 N CA -0.483 52.601 53.050 0.057 0.000 0.882 205 N CB 0.620 39.130 38.487 0.038 0.000 1.204 205 N HN 0.543 nan 8.380 nan 0.000 0.519 206 I N 2.144 122.755 120.570 0.068 0.000 2.325 206 I HA 0.294 4.460 4.170 -0.007 0.000 0.291 206 I C -1.948 174.179 176.117 0.016 0.000 1.019 206 I CA -1.988 59.365 61.300 0.089 0.000 1.302 206 I CB 1.227 39.290 38.000 0.105 0.000 1.401 206 I HN 0.214 nan 8.210 nan 0.000 0.485 207 P HA 0.113 nan 4.420 nan 0.000 0.274 207 P C -0.882 176.390 177.300 -0.046 0.000 1.231 207 P CA -0.383 62.678 63.100 -0.064 0.000 0.790 207 P CB 0.426 32.045 31.700 -0.135 0.000 0.951 208 N N 0.527 119.187 118.700 -0.067 0.000 2.412 208 N HA 0.267 5.003 4.740 -0.007 0.000 0.258 208 N C 1.251 176.734 175.510 -0.045 0.000 1.236 208 N CA 1.222 54.216 53.050 -0.093 0.000 0.882 208 N CB -0.332 38.122 38.487 -0.056 0.000 1.066 208 N HN 0.754 nan 8.380 nan 0.000 0.465 209 G N 0.753 109.527 108.800 -0.043 0.000 2.225 209 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.267 209 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.267 209 G C -0.345 174.569 174.900 0.024 0.000 1.024 209 G CA 0.027 45.124 45.100 -0.004 0.000 0.784 209 G HN 0.435 nan 8.290 nan 0.000 0.507 210 V N 0.826 120.772 119.914 0.055 0.000 2.409 210 V HA 0.445 4.561 4.120 -0.007 0.000 0.291 210 V C -1.859 174.330 176.094 0.158 0.000 1.020 210 V CA -1.925 60.445 62.300 0.117 0.000 0.848 210 V CB 2.091 33.996 31.823 0.137 0.000 0.990 210 V HN 0.090 nan 8.190 nan 0.000 0.430 211 P HA 0.147 nan 4.420 nan 0.000 0.264 211 P C -0.860 176.443 177.300 0.005 0.000 1.193 211 P CA -0.092 63.024 63.100 0.026 0.000 0.763 211 P CB 0.498 32.181 31.700 -0.029 0.000 0.810 212 L N 5.775 126.931 121.223 -0.111 0.000 2.345 212 L HA 0.376 4.712 4.340 -0.007 0.000 0.274 212 L C -1.174 175.549 176.870 -0.246 0.000 0.999 212 L CA -0.512 54.118 54.840 -0.350 0.000 0.849 212 L CB 1.384 43.209 42.059 -0.390 0.000 1.220 212 L HN 0.013 nan 8.230 nan 0.000 0.422 213 V N 5.911 125.590 119.914 -0.390 0.000 2.383 213 V HA 0.349 4.465 4.120 -0.007 0.000 0.275 213 V C -0.572 175.241 176.094 -0.469 0.000 1.036 213 V CA -0.388 61.693 62.300 -0.365 0.000 0.889 213 V CB 0.895 32.431 31.823 -0.480 0.000 0.985 213 V HN 0.582 nan 8.190 nan 0.000 0.459 214 Y N 2.683 122.853 120.300 -0.217 0.000 2.328 214 Y HA 0.391 4.937 4.550 -0.007 0.000 0.337 214 Y C 0.713 176.601 175.900 -0.020 0.000 1.008 214 Y CA -0.359 57.672 58.100 -0.116 0.000 1.129 214 Y CB 1.423 39.840 38.460 -0.072 0.000 1.185 214 Y HN 0.610 nan 8.280 nan 0.000 0.476 215 E N 5.013 125.252 120.200 0.065 0.000 2.146 215 E HA 0.420 4.766 4.350 -0.007 0.000 0.282 215 E C -1.189 175.522 176.600 0.184 0.000 0.989 215 E CA -0.404 56.082 56.400 0.143 0.000 0.799 215 E CB 1.123 30.901 29.700 0.131 0.000 1.088 215 E HN 0.484 nan 8.360 nan 0.000 0.397 216 L N 2.926 124.286 121.223 0.229 0.000 2.346 216 L HA 0.365 4.701 4.340 -0.007 0.000 0.274 216 L C 0.219 177.215 176.870 0.208 0.000 1.007 216 L CA -1.159 53.830 54.840 0.248 0.000 0.818 216 L CB 1.257 43.514 42.059 0.330 0.000 1.284 216 L HN 0.572 nan 8.230 nan 0.000 0.424 217 D N 0.666 121.164 120.400 0.163 0.000 2.425 217 D HA -0.000 4.636 4.640 -0.007 0.000 0.274 217 D C 0.982 177.387 176.300 0.176 0.000 1.242 217 D CA -0.390 53.670 54.000 0.100 0.000 1.060 217 D CB 0.360 41.200 40.800 0.067 0.000 1.112 217 D HN 0.613 nan 8.370 nan 0.000 0.561 218 E N -0.183 120.083 120.200 0.109 0.000 2.153 218 E HA -0.205 4.141 4.350 -0.007 0.000 0.194 218 E C 1.503 178.241 176.600 0.230 0.000 0.988 218 E CA 1.664 58.177 56.400 0.189 0.000 0.811 218 E CB -0.763 28.988 29.700 0.086 0.000 0.746 218 E HN 0.431 nan 8.360 nan 0.000 0.466 219 S N 0.730 116.525 115.700 0.158 0.000 2.593 219 S HA 0.162 4.628 4.470 -0.007 0.000 0.217 219 S C 1.246 175.942 174.600 0.159 0.000 0.966 219 S CA 0.233 58.513 58.200 0.133 0.000 0.914 219 S CB -0.663 62.591 63.200 0.090 0.000 0.776 219 S HN 0.399 nan 8.310 nan 0.000 0.523 220 L N -0.140 121.213 121.223 0.217 0.000 4.140 220 L HA -0.141 4.195 4.340 -0.007 0.000 0.406 220 L C -0.385 176.594 176.870 0.181 0.000 1.175 220 L CA 0.409 55.398 54.840 0.249 0.000 0.939 220 L CB -2.940 39.296 42.059 0.296 0.000 2.105 220 L HN 0.319 nan 8.230 nan 0.000 0.803 221 T N 0.704 115.335 114.554 0.129 0.000 2.806 221 T HA 0.421 4.767 4.350 -0.007 0.000 0.290 221 T C -2.152 172.612 174.700 0.106 0.000 0.966 221 T CA -1.105 61.038 62.100 0.071 0.000 1.060 221 T CB 1.439 70.332 68.868 0.041 0.000 0.927 221 T HN -0.115 nan 8.240 nan 0.000 0.485 222 P HA 0.187 nan 4.420 nan 0.000 0.267 222 P C 0.474 177.842 177.300 0.113 0.000 1.205 222 P CA 0.049 63.257 63.100 0.179 0.000 0.765 222 P CB 0.446 32.308 31.700 0.270 0.000 0.828 223 I N 3.148 123.779 120.570 0.102 0.000 2.339 223 I HA -0.015 4.151 4.170 -0.007 0.000 0.245 223 I C 1.237 177.379 176.117 0.043 0.000 1.096 223 I CA 1.099 62.438 61.300 0.065 0.000 1.408 223 I CB -0.098 37.941 38.000 0.065 0.000 1.092 223 I HN 0.458 nan 8.210 nan 0.000 0.423 224 R N 0.562 121.077 120.500 0.025 0.000 2.774 224 R HA 0.340 4.676 4.340 -0.007 0.000 0.279 224 R C -1.311 174.868 176.300 -0.203 0.000 1.022 224 R CA -0.857 55.211 56.100 -0.052 0.000 0.855 224 R CB 1.036 31.339 30.300 0.005 0.000 1.279 224 R HN 0.090 nan 8.270 nan 0.000 0.485 225 H N -0.467 118.358 119.070 -0.407 0.000 2.928 225 H HA 0.676 5.228 4.556 -0.007 0.000 0.371 225 H C -1.431 173.668 175.328 -0.381 0.000 1.186 225 H CA -0.835 54.743 56.048 -0.783 0.000 1.134 225 H CB 2.208 31.038 29.762 -1.552 0.000 1.824 225 H HN 0.770 nan 8.280 nan 0.000 0.554 226 Y N -1.176 118.985 120.300 -0.232 0.000 2.624 226 Y HA 0.512 5.058 4.550 -0.007 0.000 0.334 226 Y C -2.169 173.642 175.900 -0.149 0.000 1.155 226 Y CA -1.471 56.550 58.100 -0.132 0.000 1.046 226 Y CB 0.698 39.120 38.460 -0.063 0.000 1.316 226 Y HN 0.508 nan 8.280 nan 0.000 0.457 227 Y N 1.860 122.280 120.300 0.200 0.000 2.361 227 Y HA 0.614 5.160 4.550 -0.006 0.000 0.332 227 Y C -0.039 175.959 175.900 0.163 0.000 1.101 227 Y CA -0.928 57.247 58.100 0.126 0.000 1.137 227 Y CB 1.482 39.993 38.460 0.086 0.000 1.207 227 Y HN 0.485 nan 8.280 nan 0.000 0.463 228 L N 2.891 124.266 121.223 0.254 0.000 2.312 228 L HA 0.695 5.031 4.340 -0.007 0.000 0.281 228 L C 0.641 177.597 176.870 0.144 0.000 1.070 228 L CA -0.020 54.929 54.840 0.182 0.000 0.805 228 L CB 0.764 42.880 42.059 0.095 0.000 1.174 228 L HN 0.973 nan 8.230 nan 0.000 0.434 229 G N 2.552 111.421 108.800 0.115 0.000 2.306 229 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.262 229 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.262 229 G C -1.240 173.697 174.900 0.062 0.000 1.263 229 G CA -0.721 44.426 45.100 0.078 0.000 1.088 229 G HN 0.575 nan 8.290 nan 0.000 0.489 230 D N 1.126 121.550 120.400 0.041 0.000 2.342 230 D HA 0.256 4.892 4.640 -0.007 0.000 0.260 230 D C 1.740 178.054 176.300 0.023 0.000 1.278 230 D CA -0.119 53.897 54.000 0.027 0.000 0.910 230 D CB 0.885 41.695 40.800 0.016 0.000 1.079 230 D HN 0.350 nan 8.370 nan 0.000 0.496 231 Q N 3.186 123.002 119.800 0.027 0.000 2.170 231 Q HA -0.147 4.189 4.340 -0.007 0.000 0.203 231 Q C 1.365 177.367 176.000 0.002 0.000 0.976 231 Q CA 1.174 56.991 55.803 0.024 0.000 0.858 231 Q CB 0.134 28.890 28.738 0.029 0.000 0.907 231 Q HN 0.712 nan 8.270 nan 0.000 0.433 232 E N 0.696 120.896 120.200 0.000 0.000 2.072 232 E HA -0.057 4.289 4.350 -0.007 0.000 0.190 232 E C 1.980 178.571 176.600 -0.015 0.000 0.982 232 E CA 0.801 57.197 56.400 -0.007 0.000 0.803 232 E CB -0.091 29.607 29.700 -0.003 0.000 0.755 232 E HN 0.302 nan 8.360 nan 0.000 0.453 233 A N 1.367 124.180 122.820 -0.012 0.000 1.933 233 A HA -0.157 4.159 4.320 -0.007 0.000 0.218 233 A C 2.174 179.735 177.584 -0.039 0.000 1.175 233 A CA 1.012 53.037 52.037 -0.019 0.000 0.628 233 A CB -0.563 18.431 19.000 -0.010 0.000 0.814 233 A HN 0.125 nan 8.150 nan 0.000 0.444 234 I N -0.353 120.188 120.570 -0.048 0.000 2.252 234 I HA -0.249 3.917 4.170 -0.007 0.000 0.245 234 I C 2.964 179.004 176.117 -0.128 0.000 1.102 234 I CA 0.930 62.165 61.300 -0.108 0.000 1.385 234 I CB -0.322 37.606 38.000 -0.119 0.000 1.064 234 I HN 0.347 nan 8.210 nan 0.000 0.414 235 A N 1.008 123.781 122.820 -0.079 0.000 1.883 235 A HA -0.248 4.067 4.320 -0.007 0.000 0.217 235 A C 2.316 179.868 177.584 -0.053 0.000 1.186 235 A CA 1.760 53.760 52.037 -0.062 0.000 0.624 235 A CB -0.505 18.477 19.000 -0.031 0.000 0.822 235 A HN 0.328 nan 8.150 nan 0.000 0.444 236 K N -0.401 119.974 120.400 -0.042 0.000 2.063 236 K HA -0.124 4.192 4.320 -0.007 0.000 0.208 236 K C 2.305 178.881 176.600 -0.040 0.000 1.048 236 K CA 1.247 57.515 56.287 -0.032 0.000 0.928 236 K CB -0.359 32.127 32.500 -0.024 0.000 0.713 236 K HN 0.464 nan 8.250 nan 0.000 0.442 237 A N 1.500 124.285 122.820 -0.058 0.000 1.898 237 A HA -0.209 4.107 4.320 -0.007 0.000 0.216 237 A C 2.078 179.619 177.584 -0.071 0.000 1.181 237 A CA 1.256 53.256 52.037 -0.063 0.000 0.620 237 A CB -0.411 18.541 19.000 -0.080 0.000 0.819 237 A HN 0.303 nan 8.150 nan 0.000 0.442 238 Q N -0.530 119.211 119.800 -0.099 0.000 2.096 238 Q HA -0.130 4.206 4.340 -0.007 0.000 0.204 238 Q C 2.420 178.398 176.000 -0.038 0.000 0.982 238 Q CA 1.516 57.269 55.803 -0.084 0.000 0.850 238 Q CB -0.416 28.259 28.738 -0.106 0.000 0.901 238 Q HN 0.687 nan 8.270 nan 0.000 0.422 239 A N 1.000 123.801 122.820 -0.031 0.000 1.902 239 A HA -0.148 4.168 4.320 -0.007 0.000 0.217 239 A C 2.279 179.858 177.584 -0.008 0.000 1.181 239 A CA 1.651 53.679 52.037 -0.014 0.000 0.623 239 A CB -0.822 18.170 19.000 -0.013 0.000 0.818 239 A HN 0.410 nan 8.150 nan 0.000 0.443 240 A N -0.549 122.263 122.820 -0.013 0.000 1.873 240 A HA 0.017 4.333 4.320 -0.007 0.000 0.215 240 A C 2.224 179.809 177.584 0.002 0.000 1.186 240 A CA 1.739 53.773 52.037 -0.006 0.000 0.616 240 A CB -0.986 18.009 19.000 -0.009 0.000 0.823 240 A HN 0.405 nan 8.150 nan 0.000 0.442 241 V N 0.045 119.958 119.914 -0.002 0.000 2.332 241 V HA -0.284 3.832 4.120 -0.007 0.000 0.248 241 V C 3.046 179.155 176.094 0.025 0.000 1.055 241 V CA 2.021 64.329 62.300 0.012 0.000 1.038 241 V CB -1.322 30.503 31.823 0.005 0.000 0.651 241 V HN 0.614 nan 8.190 nan 0.000 0.450 242 A N -1.308 121.524 122.820 0.019 0.000 1.972 242 A HA -0.266 4.050 4.320 -0.007 0.000 0.219 242 A C 2.212 179.814 177.584 0.030 0.000 1.169 242 A CA 1.744 53.797 52.037 0.028 0.000 0.635 242 A CB -0.454 18.559 19.000 0.021 0.000 0.810 242 A HN 0.582 nan 8.150 nan 0.000 0.446 243 Q N -0.448 119.365 119.800 0.021 0.000 2.230 243 Q HA -0.085 4.251 4.340 -0.007 0.000 0.202 243 Q C 0.696 176.711 176.000 0.025 0.000 0.963 243 Q CA 0.670 56.485 55.803 0.020 0.000 0.866 243 Q CB 0.045 28.790 28.738 0.012 0.000 0.931 243 Q HN 0.812 nan 8.270 nan 0.000 0.452 244 Q N 0.000 119.817 119.800 0.029 0.000 2.315 244 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 244 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 244 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481