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 3npk_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLNLKELFIH HLEKNLPKVE SFHPFFNEAL ALXLKAGGKH FRAQLLLSVV DATA SEQUENCE QSNKPELLNQ ALDVALALEF IHTYSLIHDD LPAXDNADFR RGIPTLHKSY DATA SEQUENCE DETTAILVGD ALNTEAFLVL SHAHLKDEIK IKLIKTLAFN AGLNGXVIGQ DATA SEQUENCE AIDCFFEDKR LSLNELEFLH THKTARLIAA ALKXGCEICE LNNEESNQIY DATA SEQUENCE KLGLKLGLIF QINDDIIDXX XXXXXXXXXX XXXXXXNSFV NLLGLEQAIK DATA SEQUENCE TKENLLNECE QDLEKLNEKL AQXIQNLII 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 0.000 174.599 174.600 -0.002 0.000 1.055 0 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 0 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 1 L N 2.370 123.594 121.223 0.001 0.000 2.281 1 L HA 0.668 5.013 4.340 0.009 0.000 0.285 1 L C -0.389 176.487 176.870 0.011 0.000 1.074 1 L CA 0.167 55.009 54.840 0.004 0.000 0.817 1 L CB 0.558 42.618 42.059 0.003 0.000 1.168 1 L HN 0.854 nan 8.230 nan 0.000 0.434 2 N N 5.199 123.910 118.700 0.018 0.000 2.549 2 N HA 0.196 4.941 4.740 0.009 0.000 0.281 2 N C 0.406 175.944 175.510 0.047 0.000 1.084 2 N CA -0.360 52.708 53.050 0.030 0.000 0.862 2 N CB 1.185 39.690 38.487 0.030 0.000 1.333 2 N HN 0.762 nan 8.380 nan 0.000 0.523 3 L N 2.554 123.806 121.223 0.048 0.000 2.141 3 L HA -0.065 4.280 4.340 0.009 0.000 0.209 3 L C 2.438 179.378 176.870 0.117 0.000 1.094 3 L CA 0.943 55.819 54.840 0.061 0.000 0.763 3 L CB -0.066 42.009 42.059 0.028 0.000 0.908 3 L HN 0.544 nan 8.230 nan 0.000 0.437 4 K N 0.845 121.315 120.400 0.117 0.000 2.002 4 K HA -0.214 4.111 4.320 0.009 0.000 0.209 4 K C 1.871 178.595 176.600 0.207 0.000 1.048 4 K CA 1.713 58.107 56.287 0.179 0.000 0.930 4 K CB 0.009 32.589 32.500 0.133 0.000 0.714 4 K HN 0.314 nan 8.250 nan 0.000 0.438 5 E N 0.635 120.917 120.200 0.137 0.000 2.077 5 E HA -0.204 4.152 4.350 0.009 0.000 0.193 5 E C 2.058 178.739 176.600 0.136 0.000 0.989 5 E CA 1.055 57.527 56.400 0.120 0.000 0.800 5 E CB -0.140 29.600 29.700 0.067 0.000 0.746 5 E HN 0.205 nan 8.360 nan 0.000 0.452 6 L N 0.453 121.752 121.223 0.126 0.000 2.012 6 L HA -0.183 4.162 4.340 0.009 0.000 0.210 6 L C 2.110 179.089 176.870 0.182 0.000 1.073 6 L CA 1.625 56.544 54.840 0.132 0.000 0.748 6 L CB -0.425 41.690 42.059 0.094 0.000 0.891 6 L HN 0.085 nan 8.230 nan 0.000 0.431 7 F N -0.427 119.557 119.950 0.057 0.000 2.163 7 F HA -0.106 4.427 4.527 0.010 0.000 0.297 7 F C 2.185 178.014 175.800 0.050 0.000 1.094 7 F CA 1.419 59.433 58.000 0.023 0.000 1.290 7 F CB -0.259 38.711 39.000 -0.049 0.000 1.017 7 F HN 0.046 nan 8.300 nan 0.000 0.483 8 I N -0.209 120.377 120.570 0.027 0.000 2.163 8 I HA -0.374 3.801 4.170 0.009 0.000 0.243 8 I C 2.703 178.782 176.117 -0.064 0.000 1.085 8 I CA 1.873 63.165 61.300 -0.014 0.000 1.347 8 I CB -0.767 37.337 38.000 0.174 0.000 1.044 8 I HN 0.287 nan 8.210 nan 0.000 0.408 9 H N -0.021 119.014 119.070 -0.059 0.000 2.387 9 H HA -0.239 4.323 4.556 0.009 0.000 0.299 9 H C 2.295 177.567 175.328 -0.093 0.000 1.090 9 H CA 1.833 57.850 56.048 -0.051 0.000 1.332 9 H CB -0.113 29.645 29.762 -0.007 0.000 1.386 9 H HN 0.435 nan 8.280 nan 0.000 0.516 10 H N 0.733 119.667 119.070 -0.226 0.000 2.321 10 H HA -0.131 4.431 4.556 0.009 0.000 0.300 10 H C 2.631 177.721 175.328 -0.397 0.000 1.087 10 H CA 1.404 57.271 56.048 -0.302 0.000 1.319 10 H CB -0.105 29.518 29.762 -0.233 0.000 1.379 10 H HN 0.415 nan 8.280 nan 0.000 0.501 11 L N 0.916 121.816 121.223 -0.538 0.000 2.046 11 L HA -0.154 4.192 4.340 0.009 0.000 0.208 11 L C 2.237 178.935 176.870 -0.286 0.000 1.077 11 L CA 1.628 56.182 54.840 -0.476 0.000 0.747 11 L CB -0.251 41.441 42.059 -0.610 0.000 0.896 11 L HN 0.298 nan 8.230 nan 0.000 0.432 12 E N -0.235 119.808 120.200 -0.262 0.000 2.204 12 E HA -0.215 4.140 4.350 0.009 0.000 0.194 12 E C 1.878 178.343 176.600 -0.225 0.000 0.989 12 E CA 0.982 57.271 56.400 -0.185 0.000 0.824 12 E CB 0.045 29.669 29.700 -0.126 0.000 0.756 12 E HN 0.542 nan 8.360 nan 0.000 0.477 13 K N 0.269 120.459 120.400 -0.350 0.000 2.418 13 K HA 0.067 4.392 4.320 0.009 0.000 0.195 13 K C 0.692 177.130 176.600 -0.270 0.000 1.035 13 K CA 0.280 56.370 56.287 -0.328 0.000 1.003 13 K CB 0.346 32.583 32.500 -0.438 0.000 0.793 13 K HN -0.010 nan 8.250 nan 0.000 0.494 14 N N 0.983 119.513 118.700 -0.284 0.000 2.517 14 N HA 0.137 4.883 4.740 0.009 0.000 0.285 14 N C -0.734 174.743 175.510 -0.055 0.000 1.528 14 N CA -0.082 52.840 53.050 -0.214 0.000 0.892 14 N CB 0.842 39.099 38.487 -0.383 0.000 1.356 14 N HN 0.018 nan 8.380 nan 0.000 0.495 15 L N 2.389 123.581 121.223 -0.052 0.000 2.490 15 L HA 0.166 4.511 4.340 0.009 0.000 0.274 15 L C -1.621 175.245 176.870 -0.006 0.000 1.201 15 L CA -1.019 53.816 54.840 -0.007 0.000 0.869 15 L CB -0.072 41.960 42.059 -0.045 0.000 1.123 15 L HN -0.077 nan 8.230 nan 0.000 0.484 16 P HA 0.191 nan 4.420 nan 0.000 0.276 16 P C -1.307 175.950 177.300 -0.073 0.000 1.230 16 P CA -0.315 62.749 63.100 -0.059 0.000 0.776 16 P CB 0.793 32.362 31.700 -0.218 0.000 0.888 17 K N 0.649 121.028 120.400 -0.035 0.000 2.597 17 K HA 0.699 5.024 4.320 0.009 0.000 0.282 17 K C -2.017 174.578 176.600 -0.008 0.000 0.975 17 K CA -1.137 55.136 56.287 -0.023 0.000 0.867 17 K CB 1.902 34.386 32.500 -0.026 0.000 1.465 17 K HN 0.187 nan 8.250 nan 0.000 0.417 18 V N 0.528 120.442 119.914 0.000 0.000 2.760 18 V HA 0.302 4.428 4.120 0.009 0.000 0.309 18 V C -1.133 174.951 176.094 -0.017 0.000 1.077 18 V CA -0.565 61.727 62.300 -0.014 0.000 0.910 18 V CB 1.804 33.608 31.823 -0.031 0.000 1.008 18 V HN 0.924 nan 8.190 nan 0.000 0.424 19 E N 4.035 124.227 120.200 -0.014 0.000 2.299 19 E HA 0.525 4.881 4.350 0.009 0.000 0.272 19 E C -0.295 176.296 176.600 -0.015 0.000 1.043 19 E CA 0.405 56.804 56.400 -0.003 0.000 0.895 19 E CB 0.689 30.395 29.700 0.009 0.000 1.011 19 E HN 0.989 nan 8.360 nan 0.000 0.432 20 S N 2.958 118.649 115.700 -0.016 0.000 2.636 20 S HA 0.202 4.678 4.470 0.009 0.000 0.268 20 S C -0.083 174.513 174.600 -0.006 0.000 1.159 20 S CA -0.757 57.406 58.200 -0.060 0.000 0.815 20 S CB -0.000 63.063 63.200 -0.228 0.000 1.130 20 S HN 0.532 nan 8.310 nan 0.000 0.471 21 F N 0.165 120.114 119.950 -0.001 0.000 2.773 21 F HA 0.443 4.976 4.527 0.009 0.000 0.304 21 F C 0.884 176.670 175.800 -0.023 0.000 1.129 21 F CA -0.507 57.487 58.000 -0.010 0.000 1.378 21 F CB -0.510 38.475 39.000 -0.025 0.000 1.095 21 F HN 0.742 nan 8.300 nan 0.000 0.565 22 H N 5.282 124.093 119.070 -0.432 0.000 3.004 22 H HA 0.085 4.646 4.556 0.009 0.000 0.316 22 H C -1.409 173.800 175.328 -0.199 0.000 1.014 22 H CA -1.572 54.253 56.048 -0.371 0.000 1.454 22 H CB 1.378 30.870 29.762 -0.451 0.000 1.472 22 H HN 0.089 nan 8.280 nan 0.000 0.571 23 P HA -0.057 nan 4.420 nan 0.000 0.236 23 P C 0.251 177.708 177.300 0.262 0.000 1.177 23 P CA 0.742 63.893 63.100 0.085 0.000 0.773 23 P CB 0.049 31.816 31.700 0.111 0.000 0.878 24 F N -6.377 113.797 119.950 0.374 0.000 3.031 24 F HA 0.389 4.921 4.527 0.009 0.000 0.365 24 F C 1.291 177.079 175.800 -0.021 0.000 1.128 24 F CA -0.985 57.117 58.000 0.169 0.000 1.068 24 F CB -1.061 38.032 39.000 0.155 0.000 1.280 24 F HN -0.354 nan 8.300 nan 0.000 0.529 25 F N 2.491 122.214 119.950 -0.380 0.000 2.134 25 F HA -0.105 4.427 4.527 0.009 0.000 0.299 25 F C 2.028 177.667 175.800 -0.269 0.000 1.097 25 F CA 2.039 59.696 58.000 -0.572 0.000 1.264 25 F CB -0.280 38.150 39.000 -0.950 0.000 1.001 25 F HN -0.036 nan 8.300 nan 0.000 0.479 26 N N 0.339 119.002 118.700 -0.062 0.000 2.120 26 N HA -0.210 4.535 4.740 0.009 0.000 0.188 26 N C 1.935 177.378 175.510 -0.113 0.000 1.024 26 N CA 1.420 54.417 53.050 -0.088 0.000 0.852 26 N CB -0.629 37.848 38.487 -0.016 0.000 1.003 26 N HN 0.504 nan 8.380 nan 0.000 0.424 27 E N 0.709 120.885 120.200 -0.041 0.000 2.077 27 E HA -0.116 4.239 4.350 0.009 0.000 0.193 27 E C 1.747 178.303 176.600 -0.074 0.000 0.989 27 E CA 1.112 57.513 56.400 0.002 0.000 0.800 27 E CB -0.011 29.763 29.700 0.124 0.000 0.746 27 E HN 0.315 nan 8.360 nan 0.000 0.452 28 A N 0.913 123.579 122.820 -0.256 0.000 1.930 28 A HA -0.122 4.204 4.320 0.009 0.000 0.217 28 A C 2.188 179.559 177.584 -0.354 0.000 1.175 28 A CA 0.909 52.699 52.037 -0.412 0.000 0.627 28 A CB -0.555 17.975 19.000 -0.782 0.000 0.815 28 A HN 0.309 nan 8.150 nan 0.000 0.443 29 L N -0.921 120.024 121.223 -0.463 0.000 2.046 29 L HA -0.188 4.157 4.340 0.009 0.000 0.208 29 L C 3.003 179.731 176.870 -0.237 0.000 1.077 29 L CA 1.183 55.780 54.840 -0.405 0.000 0.747 29 L CB -0.340 41.474 42.059 -0.409 0.000 0.896 29 L HN 0.437 nan 8.230 nan 0.000 0.432 30 A N -0.792 121.930 122.820 -0.164 0.000 2.016 30 A HA -0.001 4.324 4.320 0.009 0.000 0.217 30 A C 1.221 178.781 177.584 -0.039 0.000 1.162 30 A CA 0.137 52.120 52.037 -0.089 0.000 0.662 30 A CB -0.325 18.641 19.000 -0.057 0.000 0.812 30 A HN 0.194 nan 8.150 nan 0.000 0.450 34 K N 1.100 121.544 120.400 0.073 0.000 2.243 34 K HA 0.200 4.526 4.320 0.009 0.000 0.201 34 K C 1.940 178.581 176.600 0.068 0.000 1.051 34 K CA 0.998 57.325 56.287 0.067 0.000 0.970 34 K CB 0.135 32.656 32.500 0.035 0.000 0.755 34 K HN 0.332 nan 8.250 nan 0.000 0.465 35 A N 1.401 124.258 122.820 0.061 0.000 1.902 35 A HA 0.065 4.390 4.320 0.009 0.000 0.217 35 A C 1.157 178.766 177.584 0.043 0.000 1.181 35 A CA 1.717 53.782 52.037 0.047 0.000 0.623 35 A CB -0.220 18.807 19.000 0.044 0.000 0.818 35 A HN 0.408 nan 8.150 nan 0.000 0.443 36 G N -4.160 104.671 108.800 0.051 0.000 2.348 36 G HA2 0.588 4.554 3.960 0.009 0.000 0.296 36 G HA3 0.588 4.554 3.960 0.009 0.000 0.296 36 G C -0.182 174.713 174.900 -0.008 0.000 1.258 36 G CA 0.124 45.232 45.100 0.014 0.000 0.868 36 G HN 1.920 nan 8.290 nan 0.000 0.488 37 G N -1.089 107.663 108.800 -0.080 0.000 3.101 37 G HA2 0.233 4.198 3.960 0.009 0.000 0.672 37 G HA3 0.233 4.198 3.960 0.009 0.000 0.672 37 G C 0.043 174.725 174.900 -0.363 0.000 1.331 37 G CA 0.280 45.303 45.100 -0.128 0.000 0.925 37 G HN 0.787 nan 8.290 nan 0.000 0.596 38 K N 0.513 120.817 120.400 -0.160 0.000 2.432 38 K HA 0.126 4.451 4.320 0.009 0.000 0.196 38 K C 1.038 177.620 176.600 -0.031 0.000 1.038 38 K CA 0.593 56.812 56.287 -0.114 0.000 0.986 38 K CB -0.127 32.346 32.500 -0.046 0.000 0.782 38 K HN 0.848 nan 8.250 nan 0.000 0.485 39 H N -1.846 117.301 119.070 0.128 0.000 2.741 39 H HA -0.222 4.339 4.556 0.009 0.000 0.305 39 H C 0.813 176.130 175.328 -0.019 0.000 1.169 39 H CA 0.103 56.187 56.048 0.059 0.000 1.144 39 H CB -1.754 28.062 29.762 0.090 0.000 1.397 39 H HN 0.247 nan 8.280 nan 0.000 0.409 40 F N 1.398 121.315 119.950 -0.055 0.000 2.091 40 F HA -0.231 4.301 4.527 0.008 0.000 0.299 40 F C 2.346 178.063 175.800 -0.140 0.000 1.103 40 F CA 2.208 60.136 58.000 -0.121 0.000 1.228 40 F CB -0.166 38.725 39.000 -0.183 0.000 0.984 40 F HN 0.110 nan 8.300 nan 0.000 0.477 41 R N 0.084 120.425 120.500 -0.265 0.000 2.066 41 R HA -0.059 4.287 4.340 0.009 0.000 0.232 41 R C 2.537 178.626 176.300 -0.352 0.000 1.131 41 R CA 1.290 57.169 56.100 -0.369 0.000 0.955 41 R CB -1.006 29.151 30.300 -0.238 0.000 0.851 41 R HN 0.370 nan 8.270 nan 0.000 0.432 42 A N 1.099 123.695 122.820 -0.372 0.000 1.917 42 A HA -0.222 4.103 4.320 0.009 0.000 0.219 42 A C 2.026 179.343 177.584 -0.445 0.000 1.182 42 A CA 1.390 53.078 52.037 -0.580 0.000 0.633 42 A CB -0.352 17.882 19.000 -1.276 0.000 0.819 42 A HN 0.210 nan 8.150 nan 0.000 0.448 43 Q N -0.415 119.186 119.800 -0.331 0.000 2.172 43 Q HA -0.006 4.340 4.340 0.009 0.000 0.200 43 Q C 2.180 178.043 176.000 -0.228 0.000 0.964 43 Q CA 0.958 56.631 55.803 -0.216 0.000 0.855 43 Q CB -0.499 28.185 28.738 -0.091 0.000 0.918 43 Q HN 0.738 nan 8.270 nan 0.000 0.444 44 L N 0.258 121.274 121.223 -0.344 0.000 2.012 44 L HA -0.199 4.146 4.340 0.009 0.000 0.210 44 L C 2.468 179.213 176.870 -0.209 0.000 1.073 44 L CA 1.008 55.659 54.840 -0.314 0.000 0.748 44 L CB -0.554 41.229 42.059 -0.459 0.000 0.891 44 L HN 0.201 nan 8.230 nan 0.000 0.431 45 L N -0.341 120.751 121.223 -0.218 0.000 2.017 45 L HA -0.239 4.107 4.340 0.009 0.000 0.208 45 L C 2.461 179.251 176.870 -0.134 0.000 1.073 45 L CA 1.468 56.212 54.840 -0.160 0.000 0.745 45 L CB -0.104 41.853 42.059 -0.170 0.000 0.894 45 L HN 0.168 nan 8.230 nan 0.000 0.432 46 L N -0.971 120.159 121.223 -0.155 0.000 2.141 46 L HA -0.162 4.183 4.340 0.009 0.000 0.209 46 L C 2.569 179.390 176.870 -0.082 0.000 1.094 46 L CA 0.958 55.730 54.840 -0.114 0.000 0.763 46 L CB -0.482 41.507 42.059 -0.118 0.000 0.908 46 L HN 0.221 nan 8.230 nan 0.000 0.437 47 S N -0.487 115.160 115.700 -0.087 0.000 2.368 47 S HA -0.142 4.333 4.470 0.009 0.000 0.225 47 S C 2.059 176.628 174.600 -0.051 0.000 1.030 47 S CA 1.166 59.330 58.200 -0.060 0.000 0.999 47 S CB -0.177 62.987 63.200 -0.060 0.000 0.844 47 S HN 0.164 nan 8.310 nan 0.000 0.459 48 V N 1.465 121.343 119.914 -0.061 0.000 2.343 48 V HA -0.137 3.989 4.120 0.009 0.000 0.247 48 V C 2.295 178.366 176.094 -0.039 0.000 1.051 48 V CA 1.427 63.700 62.300 -0.046 0.000 1.036 48 V CB -0.714 31.080 31.823 -0.048 0.000 0.654 48 V HN 0.334 nan 8.190 nan 0.000 0.451 49 V N -0.323 119.563 119.914 -0.046 0.000 2.307 49 V HA -0.288 3.837 4.120 0.009 0.000 0.245 49 V C 2.462 178.538 176.094 -0.031 0.000 1.045 49 V CA 2.202 64.478 62.300 -0.039 0.000 1.024 49 V CB -0.700 31.095 31.823 -0.046 0.000 0.651 49 V HN 0.559 nan 8.190 nan 0.000 0.449 50 Q N 1.280 121.060 119.800 -0.033 0.000 2.170 50 Q HA -0.180 4.165 4.340 0.009 0.000 0.203 50 Q C 2.246 178.235 176.000 -0.019 0.000 0.976 50 Q CA 2.249 58.037 55.803 -0.024 0.000 0.858 50 Q CB -0.480 28.244 28.738 -0.023 0.000 0.907 50 Q HN 0.780 nan 8.270 nan 0.000 0.433 51 S N -1.330 114.358 115.700 -0.020 0.000 2.527 51 S HA 0.093 4.569 4.470 0.009 0.000 0.222 51 S C 1.395 175.986 174.600 -0.014 0.000 0.985 51 S CA 0.590 58.781 58.200 -0.016 0.000 0.921 51 S CB 0.022 63.213 63.200 -0.016 0.000 0.772 51 S HN 0.377 nan 8.310 nan 0.000 0.529 52 N N 0.889 119.580 118.700 -0.016 0.000 2.612 52 N HA 0.212 4.957 4.740 0.009 0.000 0.224 52 N C -0.269 175.234 175.510 -0.013 0.000 1.051 52 N CA 0.405 53.446 53.050 -0.014 0.000 0.889 52 N CB 0.473 38.950 38.487 -0.015 0.000 1.449 52 N HN 0.299 nan 8.380 nan 0.000 0.442 53 K N 1.532 121.923 120.400 -0.015 0.000 2.827 53 K HA 0.265 4.591 4.320 0.009 0.000 0.186 53 K C -2.116 174.475 176.600 -0.015 0.000 1.093 53 K CA -1.290 54.990 56.287 -0.013 0.000 0.993 53 K CB 2.490 34.983 32.500 -0.012 0.000 1.199 53 K HN -0.017 nan 8.250 nan 0.000 0.598 54 P HA -0.248 nan 4.420 nan 0.000 0.219 54 P C 1.009 178.301 177.300 -0.014 0.000 1.146 54 P CA 1.240 64.332 63.100 -0.015 0.000 0.808 54 P CB 0.302 31.996 31.700 -0.011 0.000 0.779 55 E N 0.661 120.854 120.200 -0.011 0.000 2.333 55 E HA -0.140 4.215 4.350 0.009 0.000 0.198 55 E C 1.607 178.200 176.600 -0.011 0.000 1.007 55 E CA 0.867 57.262 56.400 -0.009 0.000 0.845 55 E CB -0.977 28.720 29.700 -0.005 0.000 0.766 55 E HN 0.349 nan 8.360 nan 0.000 0.507 56 L N 0.612 121.827 121.223 -0.015 0.000 2.607 56 L HA 0.098 4.444 4.340 0.009 0.000 0.228 56 L C 2.081 178.932 176.870 -0.031 0.000 1.123 56 L CA -0.313 54.517 54.840 -0.017 0.000 0.890 56 L CB -0.056 41.995 42.059 -0.014 0.000 1.103 56 L HN 0.067 nan 8.230 nan 0.000 0.468 57 L N 0.563 121.766 121.223 -0.033 0.000 2.012 57 L HA -0.232 4.113 4.340 0.009 0.000 0.210 57 L C 1.864 178.695 176.870 -0.066 0.000 1.073 57 L CA 2.120 56.933 54.840 -0.045 0.000 0.748 57 L CB -0.515 41.524 42.059 -0.033 0.000 0.891 57 L HN 0.294 nan 8.230 nan 0.000 0.431 58 N N -1.331 117.331 118.700 -0.063 0.000 2.120 58 N HA -0.218 4.528 4.740 0.009 0.000 0.188 58 N C 1.703 177.135 175.510 -0.130 0.000 1.024 58 N CA 1.299 54.293 53.050 -0.094 0.000 0.852 58 N CB -0.111 38.336 38.487 -0.067 0.000 1.003 58 N HN 0.447 nan 8.380 nan 0.000 0.424 59 Q N 0.165 119.914 119.800 -0.084 0.000 2.291 59 Q HA 0.082 4.427 4.340 0.009 0.000 0.205 59 Q C 1.800 177.765 176.000 -0.059 0.000 0.970 59 Q CA 1.117 56.884 55.803 -0.059 0.000 0.876 59 Q CB 0.042 28.782 28.738 0.003 0.000 0.935 59 Q HN 0.394 nan 8.270 nan 0.000 0.455 60 A N 0.054 122.828 122.820 -0.077 0.000 2.119 60 A HA -0.018 4.308 4.320 0.009 0.000 0.216 60 A C 1.823 179.336 177.584 -0.119 0.000 1.152 60 A CA 0.394 52.383 52.037 -0.079 0.000 0.708 60 A CB -0.383 18.573 19.000 -0.073 0.000 0.805 60 A HN 0.321 nan 8.150 nan 0.000 0.460 61 L N -0.390 120.711 121.223 -0.202 0.000 2.042 61 L HA -0.233 4.113 4.340 0.009 0.000 0.210 61 L C 1.896 178.637 176.870 -0.215 0.000 1.076 61 L CA 1.517 56.157 54.840 -0.334 0.000 0.749 61 L CB -0.561 40.970 42.059 -0.880 0.000 0.893 61 L HN 0.272 nan 8.230 nan 0.000 0.432 62 D N -0.598 119.728 120.400 -0.123 0.000 2.178 62 D HA -0.120 4.525 4.640 0.009 0.000 0.202 62 D C 2.277 178.558 176.300 -0.032 0.000 0.974 62 D CA 0.971 54.992 54.000 0.034 0.000 0.841 62 D CB -0.012 40.838 40.800 0.084 0.000 0.953 62 D HN 0.130 nan 8.370 nan 0.000 0.478 63 V N 1.199 121.084 119.914 -0.049 0.000 2.379 63 V HA -0.169 3.956 4.120 0.009 0.000 0.245 63 V C 2.555 178.589 176.094 -0.101 0.000 1.044 63 V CA 1.588 63.847 62.300 -0.067 0.000 1.036 63 V CB -0.854 30.937 31.823 -0.054 0.000 0.664 63 V HN 0.154 nan 8.190 nan 0.000 0.453 64 A N 0.037 122.789 122.820 -0.112 0.000 1.940 64 A HA -0.217 4.109 4.320 0.009 0.000 0.219 64 A C 2.182 179.707 177.584 -0.097 0.000 1.176 64 A CA 2.121 54.037 52.037 -0.203 0.000 0.631 64 A CB -0.593 18.198 19.000 -0.349 0.000 0.814 64 A HN 0.438 nan 8.150 nan 0.000 0.446 65 L N -0.310 120.957 121.223 0.073 0.000 2.046 65 L HA -0.071 4.274 4.340 0.009 0.000 0.208 65 L C 2.742 179.344 176.870 -0.447 0.000 1.077 65 L CA 2.115 56.919 54.840 -0.059 0.000 0.747 65 L CB -0.850 41.097 42.059 -0.187 0.000 0.896 65 L HN 0.359 nan 8.230 nan 0.000 0.432 66 A N -0.695 121.910 122.820 -0.359 0.000 1.908 66 A HA -0.208 4.118 4.320 0.009 0.000 0.218 66 A C 2.309 179.812 177.584 -0.135 0.000 1.181 66 A CA 2.027 53.881 52.037 -0.306 0.000 0.627 66 A CB -0.926 17.939 19.000 -0.225 0.000 0.818 66 A HN 0.480 nan 8.150 nan 0.000 0.445 67 L N -0.567 120.595 121.223 -0.101 0.000 2.042 67 L HA -0.203 4.142 4.340 0.009 0.000 0.210 67 L C 2.655 179.571 176.870 0.077 0.000 1.076 67 L CA 1.504 56.326 54.840 -0.030 0.000 0.749 67 L CB -0.415 41.592 42.059 -0.088 0.000 0.893 67 L HN 0.382 nan 8.230 nan 0.000 0.432 68 E N -0.642 119.615 120.200 0.095 0.000 2.152 68 E HA -0.143 4.212 4.350 0.009 0.000 0.192 68 E C 2.188 179.037 176.600 0.416 0.000 0.983 68 E CA 0.843 57.407 56.400 0.274 0.000 0.818 68 E CB -0.125 29.777 29.700 0.337 0.000 0.758 68 E HN 0.343 nan 8.360 nan 0.000 0.467 69 F N 1.186 121.213 119.950 0.129 0.000 2.095 69 F HA -0.182 4.351 4.527 0.009 0.000 0.298 69 F C 2.354 178.244 175.800 0.150 0.000 1.104 69 F CA 0.454 58.515 58.000 0.102 0.000 1.232 69 F CB -0.797 38.229 39.000 0.045 0.000 0.987 69 F HN 0.001 nan 8.300 nan 0.000 0.475 70 I N -0.500 120.279 120.570 0.349 0.000 2.179 70 I HA -0.327 3.848 4.170 0.009 0.000 0.242 70 I C 2.597 178.866 176.117 0.254 0.000 1.088 70 I CA 1.674 63.191 61.300 0.362 0.000 1.357 70 I CB -1.437 36.706 38.000 0.238 0.000 1.051 70 I HN 0.298 nan 8.210 nan 0.000 0.409 71 H N 0.692 119.837 119.070 0.124 0.000 2.321 71 H HA -0.154 4.407 4.556 0.009 0.000 0.300 71 H C 2.065 177.417 175.328 0.039 0.000 1.087 71 H CA 2.139 58.224 56.048 0.061 0.000 1.319 71 H CB 0.395 30.215 29.762 0.097 0.000 1.379 71 H HN 0.225 nan 8.280 nan 0.000 0.501 72 T N 0.775 115.346 114.554 0.029 0.000 2.746 72 T HA -0.202 4.153 4.350 0.009 0.000 0.267 72 T C 1.780 176.444 174.700 -0.059 0.000 1.039 72 T CA 1.517 63.591 62.100 -0.043 0.000 1.142 72 T CB -0.695 68.225 68.868 0.086 0.000 0.866 72 T HN 0.581 nan 8.240 nan 0.000 0.444 73 Y N 2.967 123.227 120.300 -0.066 0.000 2.165 73 Y HA -0.172 4.383 4.550 0.009 0.000 0.286 73 Y C 2.546 178.342 175.900 -0.172 0.000 1.155 73 Y CA 1.372 59.379 58.100 -0.154 0.000 1.164 73 Y CB -1.104 37.259 38.460 -0.162 0.000 0.978 73 Y HN 0.255 nan 8.280 nan 0.000 0.513 74 S N 0.877 116.035 115.700 -0.903 0.000 2.382 74 S HA -0.199 4.276 4.470 0.009 0.000 0.228 74 S C 1.957 176.372 174.600 -0.309 0.000 1.027 74 S CA 1.585 59.327 58.200 -0.765 0.000 0.991 74 S CB -1.158 61.733 63.200 -0.515 0.000 0.823 74 S HN 0.589 nan 8.310 nan 0.000 0.469 75 L N 0.553 121.620 121.223 -0.259 0.000 2.056 75 L HA 0.005 4.350 4.340 0.009 0.000 0.207 75 L C 2.673 179.527 176.870 -0.028 0.000 1.078 75 L CA 1.273 56.029 54.840 -0.142 0.000 0.749 75 L CB -0.664 41.281 42.059 -0.190 0.000 0.901 75 L HN 0.314 nan 8.230 nan 0.000 0.433 76 I N -0.817 119.748 120.570 -0.008 0.000 2.179 76 I HA -0.326 3.849 4.170 0.009 0.000 0.242 76 I C 2.509 178.761 176.117 0.225 0.000 1.088 76 I CA 1.476 62.841 61.300 0.109 0.000 1.357 76 I CB -0.445 37.623 38.000 0.113 0.000 1.051 76 I HN 0.292 nan 8.210 nan 0.000 0.409 77 H N 0.086 119.183 119.070 0.045 0.000 2.357 77 H HA -0.147 4.414 4.556 0.009 0.000 0.301 77 H C 1.619 176.957 175.328 0.017 0.000 1.082 77 H CA 0.979 57.060 56.048 0.056 0.000 1.342 77 H CB 0.121 29.946 29.762 0.105 0.000 1.389 77 H HN 0.299 nan 8.280 nan 0.000 0.511 78 D N 0.395 120.867 120.400 0.119 0.000 2.219 78 D HA -0.109 4.536 4.640 0.009 0.000 0.205 78 D C 1.366 177.702 176.300 0.059 0.000 0.970 78 D CA 0.885 54.925 54.000 0.067 0.000 0.851 78 D CB -0.257 40.565 40.800 0.037 0.000 0.943 78 D HN 0.347 nan 8.370 nan 0.000 0.488 79 D N -0.119 120.330 120.400 0.082 0.000 2.347 79 D HA 0.029 4.674 4.640 0.009 0.000 0.215 79 D C 0.784 177.121 176.300 0.062 0.000 0.976 79 D CA 0.002 54.069 54.000 0.112 0.000 0.884 79 D CB 0.163 41.063 40.800 0.167 0.000 0.915 79 D HN 0.228 nan 8.370 nan 0.000 0.526 80 L N 1.068 122.259 121.223 -0.053 0.000 2.499 80 L HA -0.015 4.331 4.340 0.009 0.000 0.281 80 L C -0.989 175.707 176.870 -0.290 0.000 1.234 80 L CA -1.049 53.603 54.840 -0.313 0.000 0.839 80 L CB 0.235 42.180 42.059 -0.190 0.000 1.104 80 L HN -0.158 nan 8.230 nan 0.000 0.500 81 P HA -0.171 nan 4.420 nan 0.000 0.216 81 P C 0.236 177.473 177.300 -0.105 0.000 1.150 81 P CA 1.236 64.220 63.100 -0.194 0.000 0.843 81 P CB 0.100 31.696 31.700 -0.173 0.000 0.787 85 N N 1.008 119.715 118.700 0.013 0.000 2.727 85 N HA -0.176 4.569 4.740 0.009 0.000 0.251 85 N C -0.741 174.822 175.510 0.088 0.000 1.040 85 N CA 0.923 53.986 53.050 0.022 0.000 0.712 85 N CB -0.977 37.515 38.487 0.008 0.000 0.912 85 N HN 0.367 nan 8.380 nan 0.000 0.545 86 A N 0.214 123.114 122.820 0.134 0.000 2.309 86 A HA 0.449 4.775 4.320 0.009 0.000 0.298 86 A C 0.881 178.504 177.584 0.066 0.000 1.165 86 A CA -0.345 51.762 52.037 0.116 0.000 0.821 86 A CB 0.583 19.649 19.000 0.109 0.000 1.102 86 A HN 0.330 nan 8.150 nan 0.000 0.500 87 D N 0.538 120.917 120.400 -0.036 0.000 2.305 87 D HA 0.182 4.828 4.640 0.009 0.000 0.206 87 D C -0.571 175.282 176.300 -0.745 0.000 0.974 87 D CA 1.412 55.189 54.000 -0.370 0.000 0.871 87 D CB 0.089 40.674 40.800 -0.358 0.000 0.947 87 D HN 0.476 nan 8.370 nan 0.000 0.516 88 F N -0.649 119.284 119.950 -0.028 0.000 2.599 88 F HA 0.532 5.064 4.527 0.009 0.000 0.311 88 F C -0.025 175.767 175.800 -0.014 0.000 1.076 88 F CA -1.233 56.747 58.000 -0.034 0.000 0.937 88 F CB 1.960 40.943 39.000 -0.028 0.000 1.282 88 F HN -0.467 nan 8.300 nan 0.000 0.460 89 R N 0.924 121.530 120.500 0.176 0.000 2.536 89 R HA 0.562 4.907 4.340 0.009 0.000 0.269 89 R C -0.677 175.674 176.300 0.084 0.000 1.113 89 R CA -1.048 55.113 56.100 0.101 0.000 0.948 89 R CB 1.102 31.437 30.300 0.058 0.000 1.237 89 R HN 0.633 nan 8.270 nan 0.000 0.441 90 R N 3.025 123.561 120.500 0.060 0.000 3.641 90 R HA -0.222 4.123 4.340 0.009 0.000 0.286 90 R C 0.576 176.901 176.300 0.042 0.000 1.153 90 R CA 1.268 57.393 56.100 0.042 0.000 0.775 90 R CB -1.704 28.619 30.300 0.040 0.000 1.215 90 R HN 1.280 nan 8.270 nan 0.000 0.474 91 G N -0.472 108.357 108.800 0.049 0.000 2.176 91 G HA2 -0.324 3.642 3.960 0.009 0.000 0.253 91 G HA3 -0.324 3.642 3.960 0.009 0.000 0.253 91 G C 0.247 175.188 174.900 0.069 0.000 0.979 91 G CA 0.411 45.526 45.100 0.025 0.000 0.641 91 G HN 0.632 nan 8.290 nan 0.000 0.530 92 I N -3.164 117.488 120.570 0.136 0.000 3.145 92 I HA 0.803 4.979 4.170 0.009 0.000 0.313 92 I C -2.736 173.527 176.117 0.242 0.000 1.122 92 I CA -3.378 58.023 61.300 0.169 0.000 0.987 92 I CB 1.806 39.848 38.000 0.070 0.000 1.236 92 I HN -0.168 nan 8.210 nan 0.000 0.453 93 P HA 0.105 nan 4.420 nan 0.000 0.269 93 P C -0.438 176.731 177.300 -0.219 0.000 1.209 93 P CA 0.040 62.995 63.100 -0.241 0.000 0.776 93 P CB 0.420 31.947 31.700 -0.289 0.000 0.876 94 T N 0.096 114.444 114.554 -0.343 0.000 2.856 94 T HA 0.109 4.465 4.350 0.009 0.000 0.306 94 T C 1.513 176.046 174.700 -0.278 0.000 1.062 94 T CA -0.498 61.439 62.100 -0.272 0.000 1.083 94 T CB 0.085 68.742 68.868 -0.351 0.000 0.984 94 T HN 0.181 nan 8.240 nan 0.000 0.542 95 L N 1.190 122.368 121.223 -0.076 0.000 2.131 95 L HA -0.140 4.206 4.340 0.009 0.000 0.210 95 L C 2.916 179.829 176.870 0.072 0.000 1.092 95 L CA 1.569 56.460 54.840 0.084 0.000 0.759 95 L CB -0.792 41.368 42.059 0.168 0.000 0.903 95 L HN 0.868 nan 8.230 nan 0.000 0.435 96 H N -1.012 118.085 119.070 0.045 0.000 2.524 96 H HA -0.011 4.550 4.556 0.009 0.000 0.282 96 H C 1.458 176.767 175.328 -0.031 0.000 1.016 96 H CA 0.414 56.482 56.048 0.033 0.000 1.270 96 H CB 0.012 29.787 29.762 0.022 0.000 1.394 96 H HN 0.253 nan 8.280 nan 0.000 0.568 97 K N 0.896 121.025 120.400 -0.451 0.000 2.166 97 K HA 0.122 4.448 4.320 0.009 0.000 0.201 97 K C 2.253 178.670 176.600 -0.306 0.000 1.052 97 K CA 0.560 56.637 56.287 -0.350 0.000 0.969 97 K CB 0.146 32.357 32.500 -0.482 0.000 0.761 97 K HN 0.162 nan 8.250 nan 0.000 0.459 98 S N 0.327 115.801 115.700 -0.376 0.000 2.414 98 S HA -0.002 4.474 4.470 0.009 0.000 0.227 98 S C 1.083 175.196 174.600 -0.812 0.000 1.022 98 S CA 1.075 58.922 58.200 -0.589 0.000 0.958 98 S CB -0.036 62.739 63.200 -0.709 0.000 0.797 98 S HN 0.224 nan 8.310 nan 0.000 0.493 99 Y N 1.246 121.436 120.300 -0.184 0.000 2.954 99 Y HA 0.386 4.941 4.550 0.009 0.000 0.144 99 Y C -0.060 175.798 175.900 -0.070 0.000 0.882 99 Y CA -0.394 57.575 58.100 -0.217 0.000 1.796 99 Y CB 0.043 38.374 38.460 -0.215 0.000 1.228 99 Y HN 0.206 nan 8.280 nan 0.000 0.369 100 D N -1.898 118.639 120.400 0.229 0.000 2.725 100 D HA 0.157 4.803 4.640 0.009 0.000 0.292 100 D C -0.162 176.264 176.300 0.211 0.000 1.288 100 D CA -0.600 53.508 54.000 0.180 0.000 0.784 100 D CB 0.544 41.447 40.800 0.171 0.000 1.308 100 D HN 0.208 nan 8.370 nan 0.000 0.429 101 E N -0.561 119.738 120.200 0.165 0.000 2.110 101 E HA -0.129 4.227 4.350 0.009 0.000 0.193 101 E C 1.303 177.977 176.600 0.124 0.000 0.988 101 E CA 1.771 58.247 56.400 0.128 0.000 0.804 101 E CB -0.155 29.571 29.700 0.043 0.000 0.745 101 E HN 0.512 nan 8.360 nan 0.000 0.458 102 T N 0.525 115.158 114.554 0.133 0.000 2.684 102 T HA -0.171 4.184 4.350 0.009 0.000 0.267 102 T C 2.017 176.830 174.700 0.188 0.000 1.036 102 T CA 1.827 64.010 62.100 0.138 0.000 1.148 102 T CB -0.446 68.506 68.868 0.140 0.000 0.863 102 T HN 0.196 nan 8.240 nan 0.000 0.436 103 T N 1.846 116.548 114.554 0.247 0.000 2.746 103 T HA -0.032 4.323 4.350 0.009 0.000 0.267 103 T C 2.367 177.179 174.700 0.186 0.000 1.039 103 T CA 1.183 63.445 62.100 0.270 0.000 1.142 103 T CB -0.554 68.516 68.868 0.337 0.000 0.866 103 T HN 0.438 nan 8.240 nan 0.000 0.444 104 A N 1.090 124.028 122.820 0.197 0.000 1.877 104 A HA -0.031 4.294 4.320 0.009 0.000 0.216 104 A C 2.284 180.010 177.584 0.238 0.000 1.186 104 A CA 1.265 53.422 52.037 0.201 0.000 0.620 104 A CB -0.789 18.359 19.000 0.247 0.000 0.822 104 A HN 0.518 nan 8.150 nan 0.000 0.443 105 I N -0.373 120.305 120.570 0.179 0.000 2.179 105 I HA -0.268 3.908 4.170 0.009 0.000 0.242 105 I C 2.385 178.687 176.117 0.309 0.000 1.088 105 I CA 1.269 62.665 61.300 0.160 0.000 1.357 105 I CB -0.314 37.695 38.000 0.016 0.000 1.051 105 I HN 0.285 nan 8.210 nan 0.000 0.409 106 L N -0.360 121.003 121.223 0.232 0.000 2.109 106 L HA -0.141 4.204 4.340 0.009 0.000 0.207 106 L C 2.564 179.600 176.870 0.278 0.000 1.086 106 L CA 0.709 55.700 54.840 0.250 0.000 0.760 106 L CB -0.503 41.712 42.059 0.259 0.000 0.910 106 L HN 0.085 nan 8.230 nan 0.000 0.437 107 V N 0.367 120.374 119.914 0.156 0.000 2.343 107 V HA -0.213 3.913 4.120 0.009 0.000 0.247 107 V C 2.638 178.727 176.094 -0.009 0.000 1.051 107 V CA 2.053 64.306 62.300 -0.078 0.000 1.036 107 V CB -1.167 30.502 31.823 -0.256 0.000 0.654 107 V HN 0.565 nan 8.190 nan 0.000 0.451 108 G N -0.406 108.448 108.800 0.090 0.000 2.418 108 G HA2 -0.260 3.705 3.960 0.009 0.000 0.217 108 G HA3 -0.260 3.705 3.960 0.009 0.000 0.217 108 G C 1.240 176.037 174.900 -0.171 0.000 1.158 108 G CA 1.049 46.125 45.100 -0.041 0.000 0.771 108 G HN 0.498 nan 8.290 nan 0.000 0.545 109 D N 1.066 121.474 120.400 0.014 0.000 2.104 109 D HA -0.062 4.584 4.640 0.009 0.000 0.194 109 D C 2.836 179.088 176.300 -0.081 0.000 0.994 109 D CA 1.312 55.284 54.000 -0.047 0.000 0.830 109 D CB -0.556 40.293 40.800 0.081 0.000 0.959 109 D HN 0.300 nan 8.370 nan 0.000 0.452 110 A N 0.597 123.417 122.820 0.000 0.000 1.908 110 A HA -0.138 4.187 4.320 0.009 0.000 0.218 110 A C 2.395 179.937 177.584 -0.071 0.000 1.181 110 A CA 1.042 53.083 52.037 0.006 0.000 0.627 110 A CB -0.776 18.284 19.000 0.100 0.000 0.818 110 A HN 0.227 nan 8.150 nan 0.000 0.445 111 L N -0.460 120.685 121.223 -0.131 0.000 2.156 111 L HA -0.146 4.200 4.340 0.009 0.000 0.208 111 L C 2.537 179.372 176.870 -0.059 0.000 1.095 111 L CA 1.125 55.871 54.840 -0.156 0.000 0.770 111 L CB -0.581 41.391 42.059 -0.145 0.000 0.914 111 L HN 0.472 nan 8.230 nan 0.000 0.439 112 N N 0.223 118.771 118.700 -0.254 0.000 2.043 112 N HA -0.177 4.568 4.740 0.009 0.000 0.193 112 N C 1.726 177.266 175.510 0.050 0.000 1.037 112 N CA 2.310 55.172 53.050 -0.313 0.000 0.851 112 N CB -0.251 37.700 38.487 -0.895 0.000 1.027 112 N HN 0.128 nan 8.380 nan 0.000 0.422 113 T N 0.081 114.663 114.554 0.047 0.000 2.821 113 T HA -0.102 4.253 4.350 0.009 0.000 0.267 113 T C 1.622 176.449 174.700 0.213 0.000 1.046 113 T CA 1.315 63.521 62.100 0.178 0.000 1.139 113 T CB -0.282 68.635 68.868 0.082 0.000 0.871 113 T HN 0.308 nan 8.240 nan 0.000 0.454 114 E N 1.305 121.587 120.200 0.136 0.000 2.204 114 E HA 0.028 4.383 4.350 0.009 0.000 0.194 114 E C 2.187 178.955 176.600 0.281 0.000 0.989 114 E CA 0.941 57.456 56.400 0.191 0.000 0.824 114 E CB -0.464 29.303 29.700 0.113 0.000 0.756 114 E HN 0.446 nan 8.360 nan 0.000 0.477 115 A N -0.249 122.698 122.820 0.213 0.000 1.917 115 A HA -0.183 4.143 4.320 0.009 0.000 0.219 115 A C 1.899 179.338 177.584 -0.242 0.000 1.182 115 A CA 1.587 53.605 52.037 -0.032 0.000 0.633 115 A CB -0.879 17.960 19.000 -0.270 0.000 0.819 115 A HN 0.364 nan 8.150 nan 0.000 0.448 116 F N -1.131 118.897 119.950 0.129 0.000 2.293 116 F HA 0.011 4.543 4.527 0.009 0.000 0.297 116 F C 1.950 177.814 175.800 0.107 0.000 1.089 116 F CA 0.862 58.919 58.000 0.096 0.000 1.377 116 F CB -0.516 38.526 39.000 0.070 0.000 1.051 116 F HN 0.226 nan 8.300 nan 0.000 0.511 117 L N -0.136 121.246 121.223 0.264 0.000 2.017 117 L HA -0.141 4.204 4.340 0.009 0.000 0.208 117 L C 2.260 179.293 176.870 0.271 0.000 1.073 117 L CA 1.512 56.509 54.840 0.261 0.000 0.745 117 L CB -0.810 41.385 42.059 0.225 0.000 0.894 117 L HN -0.032 nan 8.230 nan 0.000 0.432 118 V N -0.527 119.498 119.914 0.186 0.000 2.295 118 V HA -0.312 3.814 4.120 0.009 0.000 0.246 118 V C 2.588 178.748 176.094 0.109 0.000 1.049 118 V CA 1.938 64.315 62.300 0.128 0.000 1.024 118 V CB -0.512 31.313 31.823 0.004 0.000 0.648 118 V HN 0.424 nan 8.190 nan 0.000 0.447 119 L N 0.688 121.945 121.223 0.058 0.000 2.042 119 L HA -0.189 4.156 4.340 0.009 0.000 0.210 119 L C 2.729 179.648 176.870 0.083 0.000 1.076 119 L CA 2.116 56.986 54.840 0.050 0.000 0.749 119 L CB -0.543 41.536 42.059 0.034 0.000 0.893 119 L HN 0.613 nan 8.230 nan 0.000 0.432 120 S N -2.158 113.602 115.700 0.100 0.000 2.447 120 S HA -0.194 4.282 4.470 0.009 0.000 0.233 120 S C 1.660 176.208 174.600 -0.086 0.000 1.006 120 S CA 0.743 58.951 58.200 0.013 0.000 0.957 120 S CB -0.469 62.729 63.200 -0.003 0.000 0.773 120 S HN 0.491 nan 8.310 nan 0.000 0.507 121 H N 1.209 120.310 119.070 0.051 0.000 2.551 121 H HA 0.520 5.081 4.556 0.009 0.000 0.271 121 H C 1.150 176.513 175.328 0.059 0.000 0.984 121 H CA 0.282 56.352 56.048 0.037 0.000 1.164 121 H CB -0.100 29.693 29.762 0.052 0.000 1.437 121 H HN 0.553 nan 8.280 nan 0.000 0.550 122 A N 0.957 123.873 122.820 0.160 0.000 2.507 122 A HA -0.040 4.285 4.320 0.009 0.000 0.235 122 A C 0.142 177.827 177.584 0.169 0.000 1.070 122 A CA 0.018 52.167 52.037 0.187 0.000 0.768 122 A CB -0.074 18.989 19.000 0.106 0.000 1.011 122 A HN 0.509 nan 8.150 nan 0.000 0.502 123 H N 1.477 120.570 119.070 0.038 0.000 2.768 123 H HA 0.384 4.946 4.556 0.009 0.000 0.219 123 H C -0.769 174.567 175.328 0.013 0.000 1.898 123 H CA 0.153 56.218 56.048 0.029 0.000 1.313 123 H CB -0.431 29.349 29.762 0.030 0.000 1.701 123 H HN 0.358 nan 8.280 nan 0.000 0.534 124 L N 0.694 121.965 121.223 0.080 0.000 2.415 124 L HA 0.306 4.652 4.340 0.009 0.000 0.256 124 L C -0.011 176.868 176.870 0.015 0.000 1.010 124 L CA -1.170 53.696 54.840 0.044 0.000 0.826 124 L CB 2.694 44.775 42.059 0.036 0.000 1.405 124 L HN 0.193 nan 8.230 nan 0.000 0.410 125 K N 0.666 121.071 120.400 0.009 0.000 2.469 125 K HA -0.025 4.300 4.320 0.009 0.000 0.274 125 K C -0.006 176.591 176.600 -0.006 0.000 0.983 125 K CA -0.311 55.975 56.287 -0.002 0.000 0.974 125 K CB 0.640 33.139 32.500 -0.001 0.000 0.913 125 K HN 0.478 nan 8.250 nan 0.000 0.493 126 D N 2.076 122.468 120.400 -0.013 0.000 2.149 126 D HA -0.205 4.441 4.640 0.009 0.000 0.198 126 D C 1.617 177.913 176.300 -0.008 0.000 0.990 126 D CA 1.381 55.372 54.000 -0.015 0.000 0.839 126 D CB 0.103 40.891 40.800 -0.021 0.000 0.948 126 D HN 0.665 nan 8.370 nan 0.000 0.460 127 E N 0.253 120.449 120.200 -0.008 0.000 2.085 127 E HA -0.158 4.197 4.350 0.009 0.000 0.194 127 E C 2.234 178.832 176.600 -0.004 0.000 0.994 127 E CA 0.690 57.086 56.400 -0.007 0.000 0.801 127 E CB -0.064 29.631 29.700 -0.009 0.000 0.743 127 E HN 0.271 nan 8.360 nan 0.000 0.453 128 I N 0.690 121.259 120.570 -0.002 0.000 2.252 128 I HA -0.244 3.931 4.170 0.009 0.000 0.245 128 I C 2.457 178.579 176.117 0.008 0.000 1.102 128 I CA 1.056 62.357 61.300 0.001 0.000 1.385 128 I CB -0.202 37.799 38.000 0.002 0.000 1.064 128 I HN 0.048 nan 8.210 nan 0.000 0.414 129 K N 0.558 120.965 120.400 0.011 0.000 2.097 129 K HA -0.129 4.197 4.320 0.009 0.000 0.206 129 K C 2.084 178.704 176.600 0.033 0.000 1.049 129 K CA 1.154 57.455 56.287 0.023 0.000 0.933 129 K CB -0.030 32.480 32.500 0.017 0.000 0.717 129 K HN 0.211 nan 8.250 nan 0.000 0.442 130 I N 1.909 122.492 120.570 0.021 0.000 2.226 130 I HA -0.251 3.925 4.170 0.009 0.000 0.245 130 I C 1.984 178.117 176.117 0.027 0.000 1.100 130 I CA 1.537 62.852 61.300 0.025 0.000 1.374 130 I CB -0.718 37.287 38.000 0.008 0.000 1.057 130 I HN 0.173 nan 8.210 nan 0.000 0.413 131 K N 0.506 120.914 120.400 0.013 0.000 2.057 131 K HA -0.141 4.185 4.320 0.009 0.000 0.207 131 K C 2.171 178.785 176.600 0.023 0.000 1.049 131 K CA 1.147 57.436 56.287 0.004 0.000 0.931 131 K CB -0.193 32.300 32.500 -0.011 0.000 0.714 131 K HN 0.273 nan 8.250 nan 0.000 0.440 132 L N 0.675 121.919 121.223 0.035 0.000 2.046 132 L HA -0.180 4.166 4.340 0.009 0.000 0.208 132 L C 2.340 179.272 176.870 0.103 0.000 1.077 132 L CA 1.102 55.972 54.840 0.050 0.000 0.747 132 L CB -0.404 41.677 42.059 0.036 0.000 0.896 132 L HN 0.170 nan 8.230 nan 0.000 0.432 133 I N -0.273 120.377 120.570 0.133 0.000 2.252 133 I HA -0.283 3.893 4.170 0.009 0.000 0.245 133 I C 2.538 178.789 176.117 0.223 0.000 1.102 133 I CA 1.313 62.760 61.300 0.244 0.000 1.385 133 I CB -0.255 37.880 38.000 0.225 0.000 1.064 133 I HN 0.186 nan 8.210 nan 0.000 0.414 134 K N 0.227 120.701 120.400 0.123 0.000 2.032 134 K HA -0.165 4.161 4.320 0.009 0.000 0.209 134 K C 2.118 178.801 176.600 0.138 0.000 1.048 134 K CA 2.038 58.385 56.287 0.099 0.000 0.927 134 K CB -0.388 32.128 32.500 0.027 0.000 0.712 134 K HN 0.302 nan 8.250 nan 0.000 0.441 135 T N 1.745 116.362 114.554 0.104 0.000 2.746 135 T HA -0.124 4.231 4.350 0.009 0.000 0.267 135 T C 1.731 176.561 174.700 0.216 0.000 1.039 135 T CA 0.991 63.159 62.100 0.114 0.000 1.142 135 T CB -0.174 68.729 68.868 0.058 0.000 0.866 135 T HN 0.060 nan 8.240 nan 0.000 0.444 136 L N 1.270 122.628 121.223 0.225 0.000 2.056 136 L HA 0.198 4.543 4.340 0.009 0.000 0.207 136 L C 2.579 179.676 176.870 0.378 0.000 1.078 136 L CA 1.710 56.703 54.840 0.254 0.000 0.749 136 L CB -0.999 41.162 42.059 0.169 0.000 0.901 136 L HN 0.216 nan 8.230 nan 0.000 0.433 137 A N -1.371 121.723 122.820 0.457 0.000 1.969 137 A HA -0.209 4.116 4.320 0.009 0.000 0.218 137 A C 2.243 179.984 177.584 0.261 0.000 1.169 137 A CA 1.525 53.782 52.037 0.367 0.000 0.635 137 A CB -1.016 18.039 19.000 0.092 0.000 0.810 137 A HN 0.523 nan 8.150 nan 0.000 0.445 138 F N 1.227 121.254 119.950 0.128 0.000 2.084 138 F HA -0.150 4.382 4.527 0.008 0.000 0.296 138 F C 2.110 177.985 175.800 0.126 0.000 1.111 138 F CA 2.033 60.092 58.000 0.098 0.000 1.224 138 F CB -0.093 38.942 39.000 0.058 0.000 0.991 138 F HN 0.205 nan 8.300 nan 0.000 0.471 139 N N 0.290 119.187 118.700 0.328 0.000 2.354 139 N HA -0.025 4.720 4.740 0.009 0.000 0.179 139 N C 1.700 177.294 175.510 0.141 0.000 1.021 139 N CA 1.071 54.259 53.050 0.230 0.000 0.887 139 N CB -0.243 38.439 38.487 0.325 0.000 0.974 139 N HN 0.387 nan 8.380 nan 0.000 0.437 140 A N 0.464 123.396 122.820 0.186 0.000 2.132 140 A HA 0.313 4.638 4.320 0.009 0.000 0.213 140 A C 1.413 179.113 177.584 0.193 0.000 1.154 140 A CA 0.599 52.757 52.037 0.202 0.000 0.753 140 A CB -0.199 18.964 19.000 0.273 0.000 0.826 140 A HN 0.271 nan 8.150 nan 0.000 0.469 141 G N -0.498 108.382 108.800 0.132 0.000 2.695 141 G HA2 0.390 4.356 3.960 0.009 0.000 0.213 141 G HA3 0.390 4.356 3.960 0.009 0.000 0.213 141 G C 0.922 175.841 174.900 0.031 0.000 1.406 141 G CA 0.059 45.217 45.100 0.098 0.000 1.049 141 G HN 0.619 nan 8.290 nan 0.000 0.573 142 L N -1.546 119.680 121.223 0.005 0.000 2.265 142 L HA 0.087 4.432 4.340 0.009 0.000 0.215 142 L C 1.640 178.473 176.870 -0.061 0.000 1.117 142 L CA 1.554 56.391 54.840 -0.006 0.000 0.782 142 L CB -0.546 41.513 42.059 0.001 0.000 0.914 142 L HN 0.245 nan 8.230 nan 0.000 0.441 143 N N 0.628 119.199 118.700 -0.215 0.000 2.461 143 N HA 0.137 4.883 4.740 0.009 0.000 0.188 143 N C 0.734 176.101 175.510 -0.238 0.000 1.134 143 N CA 0.882 53.691 53.050 -0.401 0.000 0.878 143 N CB 0.483 38.226 38.487 -1.239 0.000 0.972 143 N HN 0.622 nan 8.380 nan 0.000 0.456 147 I N 2.473 123.093 120.570 0.083 0.000 2.394 147 I HA 0.049 4.224 4.170 0.009 0.000 0.251 147 I C 2.175 178.356 176.117 0.105 0.000 1.136 147 I CA 2.471 63.819 61.300 0.079 0.000 1.425 147 I CB -0.506 37.527 38.000 0.055 0.000 1.079 147 I HN 0.301 nan 8.210 nan 0.000 0.425 148 G N -0.584 108.288 108.800 0.121 0.000 2.418 148 G HA2 -0.339 3.627 3.960 0.009 0.000 0.217 148 G HA3 -0.339 3.627 3.960 0.009 0.000 0.217 148 G C 1.563 176.526 174.900 0.104 0.000 1.158 148 G CA 0.958 46.133 45.100 0.125 0.000 0.771 148 G HN 0.441 nan 8.290 nan 0.000 0.545 149 Q N 0.787 120.647 119.800 0.101 0.000 2.079 149 Q HA 0.144 4.489 4.340 0.009 0.000 0.200 149 Q C 2.657 178.721 176.000 0.106 0.000 0.974 149 Q CA 1.927 57.786 55.803 0.094 0.000 0.840 149 Q CB -0.650 28.139 28.738 0.085 0.000 0.898 149 Q HN 0.353 nan 8.270 nan 0.000 0.430 150 A N 0.261 123.145 122.820 0.107 0.000 1.902 150 A HA -0.155 4.171 4.320 0.009 0.000 0.217 150 A C 2.154 179.840 177.584 0.169 0.000 1.181 150 A CA 1.579 53.681 52.037 0.108 0.000 0.623 150 A CB -0.777 18.265 19.000 0.070 0.000 0.818 150 A HN 0.487 nan 8.150 nan 0.000 0.443 151 I N -0.539 120.153 120.570 0.204 0.000 2.179 151 I HA -0.229 3.946 4.170 0.009 0.000 0.242 151 I C 2.303 178.633 176.117 0.356 0.000 1.088 151 I CA 1.697 63.214 61.300 0.361 0.000 1.357 151 I CB -0.404 37.762 38.000 0.276 0.000 1.051 151 I HN 0.303 nan 8.210 nan 0.000 0.409 152 D N 0.588 121.096 120.400 0.180 0.000 2.104 152 D HA -0.191 4.454 4.640 0.009 0.000 0.194 152 D C 2.250 178.631 176.300 0.135 0.000 0.994 152 D CA 1.476 55.547 54.000 0.119 0.000 0.830 152 D CB -0.093 40.744 40.800 0.062 0.000 0.959 152 D HN 0.334 nan 8.370 nan 0.000 0.452 153 C N -0.410 118.967 119.300 0.127 0.000 2.453 153 C HA -0.055 4.410 4.460 0.009 0.000 0.277 153 C C 2.529 177.559 174.990 0.068 0.000 1.262 153 C CA 0.249 59.320 59.018 0.089 0.000 1.718 153 C CB -1.389 26.400 27.740 0.083 0.000 2.031 153 C HN 0.375 nan 8.230 nan 0.000 0.480 154 F N 0.499 120.414 119.950 -0.058 0.000 2.186 154 F HA 0.001 4.532 4.527 0.008 0.000 0.299 154 F C 1.564 177.153 175.800 -0.351 0.000 1.090 154 F CA 1.427 59.280 58.000 -0.245 0.000 1.307 154 F CB -0.323 38.442 39.000 -0.391 0.000 1.019 154 F HN 0.183 nan 8.300 nan 0.000 0.489 155 F N 0.988 120.926 119.950 -0.019 0.000 2.732 155 F HA 0.106 4.640 4.527 0.013 0.000 0.303 155 F C 2.113 177.849 175.800 -0.107 0.000 1.110 155 F CA 0.308 58.248 58.000 -0.100 0.000 1.355 155 F CB -0.793 38.216 39.000 0.014 0.000 1.081 155 F HN 0.136 nan 8.300 nan 0.000 0.565 156 E N 0.440 120.646 120.200 0.010 0.000 2.160 156 E HA -0.232 4.124 4.350 0.009 0.000 0.195 156 E C 0.705 177.285 176.600 -0.033 0.000 0.991 156 E CA 1.681 58.083 56.400 0.003 0.000 0.810 156 E CB -0.491 29.206 29.700 -0.006 0.000 0.742 156 E HN 0.429 nan 8.360 nan 0.000 0.466 157 D N 0.625 120.964 120.400 -0.101 0.000 2.427 157 D HA 0.162 4.807 4.640 0.009 0.000 0.224 157 D C 0.078 176.325 176.300 -0.089 0.000 1.157 157 D CA -0.213 53.728 54.000 -0.098 0.000 0.828 157 D CB 0.221 40.941 40.800 -0.134 0.000 0.974 157 D HN 0.106 nan 8.370 nan 0.000 0.498 158 K N -0.436 119.941 120.400 -0.038 0.000 2.197 158 K HA 0.595 4.921 4.320 0.009 0.000 0.247 158 K C -0.277 176.367 176.600 0.072 0.000 1.077 158 K CA -0.956 55.346 56.287 0.025 0.000 0.882 158 K CB 2.053 34.597 32.500 0.074 0.000 1.396 158 K HN -0.224 nan 8.250 nan 0.000 0.482 159 R N 0.642 121.194 120.500 0.087 0.000 2.599 159 R HA 0.475 4.821 4.340 0.009 0.000 0.295 159 R C -1.320 174.976 176.300 -0.007 0.000 0.963 159 R CA -0.964 55.155 56.100 0.032 0.000 0.883 159 R CB 1.104 31.412 30.300 0.014 0.000 1.171 159 R HN 0.181 nan 8.270 nan 0.000 0.450 160 L N 1.316 122.499 121.223 -0.067 0.000 2.342 160 L HA 0.393 4.738 4.340 0.009 0.000 0.271 160 L C 0.413 177.221 176.870 -0.104 0.000 1.008 160 L CA -0.302 54.448 54.840 -0.151 0.000 0.818 160 L CB 1.880 43.814 42.059 -0.207 0.000 1.296 160 L HN 0.747 nan 8.230 nan 0.000 0.427 161 S N 1.425 117.062 115.700 -0.105 0.000 2.624 161 S HA 0.217 4.692 4.470 0.009 0.000 0.263 161 S C 1.087 175.655 174.600 -0.053 0.000 1.287 161 S CA -0.429 57.735 58.200 -0.061 0.000 0.990 161 S CB 0.525 63.695 63.200 -0.051 0.000 0.950 161 S HN 0.555 nan 8.310 nan 0.000 0.561 162 L N 1.360 122.577 121.223 -0.011 0.000 2.012 162 L HA -0.087 4.258 4.340 0.009 0.000 0.210 162 L C 1.997 178.901 176.870 0.058 0.000 1.073 162 L CA 1.946 56.804 54.840 0.031 0.000 0.748 162 L CB -1.518 40.586 42.059 0.075 0.000 0.891 162 L HN 0.729 nan 8.230 nan 0.000 0.431 163 N N 0.063 118.791 118.700 0.047 0.000 2.104 163 N HA -0.197 4.548 4.740 0.009 0.000 0.190 163 N C 1.777 177.329 175.510 0.070 0.000 1.024 163 N CA 1.662 54.755 53.050 0.072 0.000 0.853 163 N CB -0.206 38.311 38.487 0.049 0.000 1.008 163 N HN 0.551 nan 8.380 nan 0.000 0.424 164 E N 0.050 120.235 120.200 -0.024 0.000 2.106 164 E HA -0.124 4.231 4.350 0.009 0.000 0.192 164 E C 1.791 178.368 176.600 -0.037 0.000 0.984 164 E CA 0.450 56.794 56.400 -0.093 0.000 0.806 164 E CB -0.082 29.474 29.700 -0.241 0.000 0.750 164 E HN 0.120 nan 8.360 nan 0.000 0.458 165 L N 1.565 122.749 121.223 -0.065 0.000 2.056 165 L HA -0.163 4.182 4.340 0.009 0.000 0.207 165 L C 1.787 178.695 176.870 0.065 0.000 1.078 165 L CA 1.792 56.562 54.840 -0.116 0.000 0.749 165 L CB -0.176 41.698 42.059 -0.309 0.000 0.901 165 L HN 0.031 nan 8.230 nan 0.000 0.433 166 E N -1.304 119.015 120.200 0.200 0.000 2.077 166 E HA -0.268 4.087 4.350 0.009 0.000 0.193 166 E C 2.044 178.824 176.600 0.301 0.000 0.989 166 E CA 1.483 58.091 56.400 0.346 0.000 0.800 166 E CB -0.350 29.528 29.700 0.297 0.000 0.746 166 E HN 0.502 nan 8.360 nan 0.000 0.452 167 F N 1.625 121.650 119.950 0.123 0.000 2.095 167 F HA -0.209 4.322 4.527 0.006 0.000 0.298 167 F C 2.090 177.999 175.800 0.182 0.000 1.104 167 F CA 1.253 59.352 58.000 0.165 0.000 1.232 167 F CB -0.251 38.775 39.000 0.043 0.000 0.987 167 F HN -0.029 nan 8.300 nan 0.000 0.475 168 L N -0.394 121.010 121.223 0.302 0.000 1.971 168 L HA -0.314 4.031 4.340 0.009 0.000 0.215 168 L C 2.684 179.553 176.870 -0.002 0.000 1.072 168 L CA 1.914 56.804 54.840 0.083 0.000 0.758 168 L CB -0.806 41.158 42.059 -0.159 0.000 0.889 168 L HN 0.198 nan 8.230 nan 0.000 0.433 169 H N -1.062 118.113 119.070 0.174 0.000 2.428 169 H HA -0.088 4.473 4.556 0.008 0.000 0.296 169 H C 2.226 177.625 175.328 0.117 0.000 1.062 169 H CA 1.748 57.900 56.048 0.172 0.000 1.350 169 H CB -0.327 29.593 29.762 0.263 0.000 1.403 169 H HN 0.426 nan 8.280 nan 0.000 0.533 170 T N 0.129 114.788 114.554 0.175 0.000 2.746 170 T HA -0.139 4.217 4.350 0.009 0.000 0.267 170 T C 1.725 176.350 174.700 -0.125 0.000 1.039 170 T CA 1.502 63.601 62.100 -0.003 0.000 1.142 170 T CB -0.156 68.661 68.868 -0.085 0.000 0.866 170 T HN 0.528 nan 8.240 nan 0.000 0.444 171 H N 0.448 119.438 119.070 -0.134 0.000 2.372 171 H HA 0.200 4.760 4.556 0.008 0.000 0.301 171 H C 2.348 177.667 175.328 -0.015 0.000 1.065 171 H CA 1.074 57.045 56.048 -0.128 0.000 1.364 171 H CB -0.000 29.621 29.762 -0.234 0.000 1.406 171 H HN 0.203 nan 8.280 nan 0.000 0.521 172 K N 0.029 120.515 120.400 0.142 0.000 2.057 172 K HA -0.128 4.197 4.320 0.009 0.000 0.207 172 K C 1.468 178.152 176.600 0.140 0.000 1.049 172 K CA 2.049 58.416 56.287 0.133 0.000 0.931 172 K CB 0.179 32.752 32.500 0.123 0.000 0.714 172 K HN 0.522 nan 8.250 nan 0.000 0.440 173 T N -4.149 110.498 114.554 0.155 0.000 3.010 173 T HA 0.312 4.667 4.350 0.009 0.000 0.252 173 T C 1.862 176.629 174.700 0.111 0.000 0.963 173 T CA 0.139 62.331 62.100 0.153 0.000 0.952 173 T CB 0.165 69.151 68.868 0.196 0.000 1.182 173 T HN 0.118 nan 8.240 nan 0.000 0.495 174 A N 2.387 125.250 122.820 0.072 0.000 1.929 174 A HA 0.050 4.375 4.320 0.009 0.000 0.216 174 A C 2.497 180.040 177.584 -0.068 0.000 1.176 174 A CA 0.739 52.779 52.037 0.004 0.000 0.628 174 A CB -0.467 18.506 19.000 -0.045 0.000 0.816 174 A HN 0.296 nan 8.150 nan 0.000 0.444 175 R N -0.806 119.653 120.500 -0.069 0.000 2.091 175 R HA -0.121 4.224 4.340 0.009 0.000 0.238 175 R C 1.980 178.297 176.300 0.027 0.000 1.136 175 R CA 1.404 57.476 56.100 -0.047 0.000 0.959 175 R CB -1.226 29.071 30.300 -0.004 0.000 0.856 175 R HN 0.508 nan 8.270 nan 0.000 0.437 176 L N 0.989 122.243 121.223 0.052 0.000 2.141 176 L HA -0.018 4.327 4.340 0.009 0.000 0.209 176 L C 2.173 179.055 176.870 0.021 0.000 1.094 176 L CA 1.272 56.153 54.840 0.068 0.000 0.763 176 L CB -0.263 41.847 42.059 0.084 0.000 0.908 176 L HN 0.041 nan 8.230 nan 0.000 0.437 177 I N -0.750 119.828 120.570 0.013 0.000 2.252 177 I HA -0.271 3.904 4.170 0.009 0.000 0.245 177 I C 2.543 178.616 176.117 -0.074 0.000 1.102 177 I CA 1.170 62.464 61.300 -0.010 0.000 1.385 177 I CB -0.531 37.551 38.000 0.136 0.000 1.064 177 I HN 0.306 nan 8.210 nan 0.000 0.414 178 A N 0.631 123.366 122.820 -0.142 0.000 1.933 178 A HA -0.171 4.154 4.320 0.009 0.000 0.218 178 A C 2.528 180.095 177.584 -0.029 0.000 1.175 178 A CA 1.809 53.675 52.037 -0.285 0.000 0.628 178 A CB -0.844 17.626 19.000 -0.883 0.000 0.814 178 A HN 0.431 nan 8.150 nan 0.000 0.444 179 A N -0.028 122.849 122.820 0.095 0.000 1.902 179 A HA 0.122 4.448 4.320 0.009 0.000 0.217 179 A C 2.522 180.151 177.584 0.076 0.000 1.181 179 A CA 2.191 54.345 52.037 0.195 0.000 0.623 179 A CB -1.074 18.038 19.000 0.188 0.000 0.818 179 A HN 1.089 nan 8.150 nan 0.000 0.443 180 A N -0.293 122.523 122.820 -0.007 0.000 1.883 180 A HA -0.091 4.234 4.320 0.009 0.000 0.217 180 A C 2.201 179.743 177.584 -0.070 0.000 1.186 180 A CA 1.635 53.627 52.037 -0.074 0.000 0.624 180 A CB -0.640 18.263 19.000 -0.162 0.000 0.822 180 A HN 0.482 nan 8.150 nan 0.000 0.444 181 L N -0.554 120.633 121.223 -0.061 0.000 2.027 181 L HA -0.100 4.245 4.340 0.009 0.000 0.206 181 L C 1.752 178.625 176.870 0.006 0.000 1.074 181 L CA 1.223 56.036 54.840 -0.045 0.000 0.745 181 L CB -0.431 41.600 42.059 -0.047 0.000 0.898 181 L HN 0.403 nan 8.230 nan 0.000 0.433 185 C N 1.558 120.848 119.300 -0.016 0.000 2.429 185 C HA 0.082 4.548 4.460 0.009 0.000 0.277 185 C C 2.596 177.578 174.990 -0.014 0.000 1.262 185 C CA 1.642 60.652 59.018 -0.012 0.000 1.733 185 C CB -0.700 27.038 27.740 -0.004 0.000 2.010 185 C HN 0.623 nan 8.230 nan 0.000 0.483 186 E N 0.660 120.852 120.200 -0.013 0.000 2.106 186 E HA -0.128 4.227 4.350 0.009 0.000 0.192 186 E C 1.948 178.540 176.600 -0.012 0.000 0.984 186 E CA 1.019 57.411 56.400 -0.014 0.000 0.806 186 E CB -0.160 29.533 29.700 -0.012 0.000 0.750 186 E HN 0.645 nan 8.360 nan 0.000 0.458 187 I N 0.642 121.204 120.570 -0.014 0.000 2.208 187 I HA -0.303 3.873 4.170 0.009 0.000 0.245 187 I C 2.021 178.131 176.117 -0.012 0.000 1.097 187 I CA 0.750 62.042 61.300 -0.013 0.000 1.363 187 I CB -0.161 37.826 38.000 -0.021 0.000 1.051 187 I HN 0.222 nan 8.210 nan 0.000 0.413 188 C N 0.520 119.811 119.300 -0.015 0.000 2.576 188 C HA 0.057 4.522 4.460 0.009 0.000 0.267 188 C C 1.045 176.028 174.990 -0.011 0.000 1.364 188 C CA -0.231 58.779 59.018 -0.013 0.000 1.723 188 C CB -1.713 26.017 27.740 -0.016 0.000 1.778 188 C HN 0.515 nan 8.230 nan 0.000 0.572 189 E N 0.074 120.267 120.200 -0.012 0.000 2.360 189 E HA -0.200 4.155 4.350 0.009 0.000 0.238 189 E C -0.250 176.342 176.600 -0.013 0.000 1.186 189 E CA -0.066 56.327 56.400 -0.012 0.000 0.719 189 E CB -1.292 28.402 29.700 -0.010 0.000 1.236 189 E HN 0.684 nan 8.360 nan 0.000 0.386 190 L N 1.010 122.226 121.223 -0.013 0.000 2.473 190 L HA 0.080 4.426 4.340 0.009 0.000 0.268 190 L C 1.192 178.053 176.870 -0.015 0.000 1.215 190 L CA -0.226 54.606 54.840 -0.013 0.000 0.823 190 L CB 0.097 42.149 42.059 -0.011 0.000 1.099 190 L HN 0.239 nan 8.230 nan 0.000 0.483 191 N N 0.810 119.502 118.700 -0.013 0.000 2.416 191 N HA -0.061 4.684 4.740 0.009 0.000 0.246 191 N C 0.360 175.859 175.510 -0.019 0.000 1.260 191 N CA -0.213 52.828 53.050 -0.015 0.000 0.897 191 N CB 0.215 38.694 38.487 -0.013 0.000 1.110 191 N HN 0.392 nan 8.380 nan 0.000 0.439 192 N N 0.658 119.344 118.700 -0.024 0.000 2.205 192 N HA -0.180 4.566 4.740 0.009 0.000 0.186 192 N C 1.095 176.589 175.510 -0.027 0.000 1.015 192 N CA 1.025 54.056 53.050 -0.032 0.000 0.862 192 N CB -0.357 38.107 38.487 -0.039 0.000 0.986 192 N HN 0.786 nan 8.380 nan 0.000 0.429 193 E N 1.248 121.436 120.200 -0.019 0.000 2.038 193 E HA -0.152 4.203 4.350 0.009 0.000 0.195 193 E C 1.615 178.211 176.600 -0.007 0.000 1.000 193 E CA 1.428 57.820 56.400 -0.013 0.000 0.803 193 E CB -0.076 29.617 29.700 -0.011 0.000 0.750 193 E HN 0.409 nan 8.360 nan 0.000 0.448 194 E N -0.586 119.610 120.200 -0.007 0.000 2.110 194 E HA -0.123 4.232 4.350 0.009 0.000 0.193 194 E C 2.167 178.770 176.600 0.004 0.000 0.988 194 E CA 1.189 57.588 56.400 -0.002 0.000 0.804 194 E CB -0.010 29.687 29.700 -0.005 0.000 0.745 194 E HN 0.149 nan 8.360 nan 0.000 0.458 195 S N 0.958 116.658 115.700 -0.001 0.000 2.383 195 S HA -0.122 4.353 4.470 0.009 0.000 0.227 195 S C 1.666 176.282 174.600 0.027 0.000 1.026 195 S CA 1.072 59.275 58.200 0.006 0.000 0.981 195 S CB -0.208 62.983 63.200 -0.015 0.000 0.818 195 S HN 0.222 nan 8.310 nan 0.000 0.472 196 N N 1.279 119.984 118.700 0.007 0.000 2.188 196 N HA -0.025 4.721 4.740 0.009 0.000 0.184 196 N C 1.878 177.432 175.510 0.073 0.000 1.018 196 N CA 0.884 53.949 53.050 0.025 0.000 0.858 196 N CB -0.168 38.309 38.487 -0.016 0.000 0.989 196 N HN 0.447 nan 8.380 nan 0.000 0.426 197 Q N -0.055 119.769 119.800 0.040 0.000 2.084 197 Q HA -0.045 4.300 4.340 0.009 0.000 0.202 197 Q C 1.817 177.840 176.000 0.037 0.000 0.978 197 Q CA 0.966 56.789 55.803 0.033 0.000 0.844 197 Q CB -0.038 28.709 28.738 0.013 0.000 0.898 197 Q HN 0.451 nan 8.270 nan 0.000 0.426 198 I N -0.538 120.057 120.570 0.043 0.000 2.353 198 I HA -0.264 3.912 4.170 0.009 0.000 0.248 198 I C 2.145 178.291 176.117 0.049 0.000 1.119 198 I CA 0.940 62.258 61.300 0.030 0.000 1.417 198 I CB -0.223 37.790 38.000 0.021 0.000 1.078 198 I HN 0.221 nan 8.210 nan 0.000 0.421 199 Y N 2.194 122.475 120.300 -0.031 0.000 2.128 199 Y HA -0.309 4.245 4.550 0.008 0.000 0.284 199 Y C 2.485 178.367 175.900 -0.030 0.000 1.154 199 Y CA 1.805 59.887 58.100 -0.030 0.000 1.149 199 Y CB -0.089 38.352 38.460 -0.031 0.000 0.976 199 Y HN -0.023 nan 8.280 nan 0.000 0.505 200 K N -0.034 120.419 120.400 0.088 0.000 2.097 200 K HA -0.175 4.150 4.320 0.009 0.000 0.206 200 K C 2.057 178.605 176.600 -0.086 0.000 1.049 200 K CA 1.679 57.964 56.287 -0.004 0.000 0.933 200 K CB -0.350 32.179 32.500 0.049 0.000 0.717 200 K HN 0.361 nan 8.250 nan 0.000 0.442 201 L N 0.302 121.486 121.223 -0.064 0.000 2.046 201 L HA -0.151 4.195 4.340 0.009 0.000 0.208 201 L C 2.558 179.350 176.870 -0.129 0.000 1.077 201 L CA 1.406 56.196 54.840 -0.083 0.000 0.747 201 L CB -0.800 41.228 42.059 -0.052 0.000 0.896 201 L HN 0.365 nan 8.230 nan 0.000 0.432 202 G N -0.107 108.601 108.800 -0.154 0.000 2.442 202 G HA2 -0.237 3.729 3.960 0.009 0.000 0.219 202 G HA3 -0.237 3.729 3.960 0.009 0.000 0.219 202 G C 1.609 176.374 174.900 -0.224 0.000 1.141 202 G CA 0.632 45.625 45.100 -0.179 0.000 0.763 202 G HN 0.248 nan 8.290 nan 0.000 0.554 203 L N -0.136 120.908 121.223 -0.298 0.000 2.046 203 L HA -0.069 4.276 4.340 0.009 0.000 0.208 203 L C 3.003 179.762 176.870 -0.185 0.000 1.077 203 L CA 1.326 56.013 54.840 -0.256 0.000 0.747 203 L CB -0.296 41.609 42.059 -0.257 0.000 0.896 203 L HN 0.212 nan 8.230 nan 0.000 0.432 204 K N 0.083 120.377 120.400 -0.177 0.000 2.057 204 K HA -0.114 4.211 4.320 0.009 0.000 0.206 204 K C 2.109 178.545 176.600 -0.275 0.000 1.050 204 K CA 1.041 57.221 56.287 -0.178 0.000 0.935 204 K CB -0.178 32.237 32.500 -0.141 0.000 0.715 204 K HN 0.249 nan 8.250 nan 0.000 0.439 205 L N 0.361 121.385 121.223 -0.331 0.000 2.083 205 L HA -0.132 4.213 4.340 0.009 0.000 0.209 205 L C 2.574 178.893 176.870 -0.917 0.000 1.083 205 L CA 1.382 55.838 54.840 -0.641 0.000 0.752 205 L CB -0.902 40.884 42.059 -0.455 0.000 0.899 205 L HN 0.359 nan 8.230 nan 0.000 0.433 206 G N -0.190 108.390 108.800 -0.368 0.000 2.422 206 G HA2 -0.221 3.744 3.960 0.009 0.000 0.218 206 G HA3 -0.221 3.744 3.960 0.009 0.000 0.218 206 G C 1.648 176.490 174.900 -0.097 0.000 1.146 206 G CA 0.369 45.420 45.100 -0.082 0.000 0.769 206 G HN 0.201 nan 8.290 nan 0.000 0.547 207 L N -0.013 121.116 121.223 -0.157 0.000 2.056 207 L HA 0.036 4.382 4.340 0.009 0.000 0.207 207 L C 2.890 179.618 176.870 -0.236 0.000 1.078 207 L CA 0.884 55.648 54.840 -0.128 0.000 0.749 207 L CB -0.246 41.745 42.059 -0.114 0.000 0.901 207 L HN 0.228 nan 8.230 nan 0.000 0.433 208 I N -0.782 119.594 120.570 -0.323 0.000 2.208 208 I HA -0.363 3.813 4.170 0.009 0.000 0.245 208 I C 2.338 178.341 176.117 -0.189 0.000 1.097 208 I CA 1.398 62.508 61.300 -0.315 0.000 1.363 208 I CB -0.317 37.457 38.000 -0.377 0.000 1.051 208 I HN 0.123 nan 8.210 nan 0.000 0.413 209 F N 0.705 120.593 119.950 -0.103 0.000 2.102 209 F HA -0.265 4.269 4.527 0.011 0.000 0.298 209 F C 2.721 178.453 175.800 -0.113 0.000 1.105 209 F CA 1.501 59.435 58.000 -0.109 0.000 1.239 209 F CB -1.257 37.681 39.000 -0.103 0.000 0.991 209 F HN 0.102 nan 8.300 nan 0.000 0.474 210 Q N 0.805 120.644 119.800 0.066 0.000 2.084 210 Q HA -0.132 4.213 4.340 0.009 0.000 0.202 210 Q C 2.054 178.004 176.000 -0.084 0.000 0.978 210 Q CA 1.721 57.508 55.803 -0.025 0.000 0.844 210 Q CB -0.590 28.098 28.738 -0.085 0.000 0.898 210 Q HN 0.508 nan 8.270 nan 0.000 0.426 211 I N 0.268 120.699 120.570 -0.231 0.000 2.252 211 I HA -0.230 3.945 4.170 0.009 0.000 0.245 211 I C 2.142 178.191 176.117 -0.114 0.000 1.102 211 I CA 1.234 62.358 61.300 -0.293 0.000 1.385 211 I CB -0.451 37.232 38.000 -0.529 0.000 1.064 211 I HN 0.307 nan 8.210 nan 0.000 0.414 212 N N 1.204 119.857 118.700 -0.079 0.000 2.061 212 N HA -0.246 4.500 4.740 0.009 0.000 0.193 212 N C 1.494 176.997 175.510 -0.012 0.000 1.030 212 N CA 1.939 54.972 53.050 -0.028 0.000 0.856 212 N CB -0.064 38.434 38.487 0.019 0.000 1.023 212 N HN 0.193 nan 8.380 nan 0.000 0.424 213 D N 0.125 120.523 120.400 -0.003 0.000 2.097 213 D HA -0.131 4.514 4.640 0.009 0.000 0.195 213 D C 1.298 177.604 176.300 0.010 0.000 0.989 213 D CA 1.004 55.002 54.000 -0.002 0.000 0.827 213 D CB -0.579 40.221 40.800 -0.000 0.000 0.966 213 D HN 0.350 nan 8.370 nan 0.000 0.456 214 D N 0.113 120.527 120.400 0.024 0.000 2.149 214 D HA -0.104 4.541 4.640 0.009 0.000 0.198 214 D C 2.256 178.578 176.300 0.036 0.000 0.990 214 D CA 0.427 54.458 54.000 0.051 0.000 0.839 214 D CB -0.204 40.664 40.800 0.114 0.000 0.948 214 D HN 0.284 nan 8.370 nan 0.000 0.460 215 I N 0.623 121.203 120.570 0.018 0.000 2.163 215 I HA -0.195 3.980 4.170 0.009 0.000 0.240 215 I C 2.302 178.422 176.117 0.005 0.000 1.081 215 I CA 0.642 61.948 61.300 0.010 0.000 1.353 215 I CB -0.117 37.879 38.000 -0.007 0.000 1.054 215 I HN -0.062 nan 8.210 nan 0.000 0.407 216 I N 0.525 121.094 120.570 -0.001 0.000 2.623 216 I HA -0.243 3.933 4.170 0.009 0.000 0.261 216 I C 0.621 176.738 176.117 -0.000 0.000 1.204 216 I CA 0.748 62.045 61.300 -0.005 0.000 1.444 216 I CB -0.814 37.178 38.000 -0.013 0.000 1.094 216 I HN 0.266 nan 8.210 nan 0.000 0.451 237 S N -0.128 115.589 115.700 0.028 0.000 2.508 237 S HA 0.486 4.961 4.470 0.009 0.000 0.284 237 S C 1.146 175.731 174.600 -0.026 0.000 1.192 237 S CA -0.338 57.881 58.200 0.033 0.000 1.070 237 S CB 0.582 63.818 63.200 0.060 0.000 1.004 237 S HN 0.203 nan 8.310 nan 0.000 0.493 238 F N 3.225 123.193 119.950 0.029 0.000 2.216 238 F HA -0.050 4.480 4.527 0.005 0.000 0.300 238 F C 2.279 178.089 175.800 0.016 0.000 1.085 238 F CA 0.976 58.989 58.000 0.022 0.000 1.326 238 F CB -0.322 38.675 39.000 -0.005 0.000 1.027 238 F HN 0.476 nan 8.300 nan 0.000 0.497 239 V N -0.221 119.802 119.914 0.181 0.000 2.453 239 V HA -0.236 3.890 4.120 0.009 0.000 0.247 239 V C 2.052 178.188 176.094 0.069 0.000 1.048 239 V CA 1.575 63.939 62.300 0.106 0.000 1.049 239 V CB -0.603 31.266 31.823 0.076 0.000 0.672 239 V HN 0.296 nan 8.190 nan 0.000 0.457 240 N N 0.162 118.895 118.700 0.054 0.000 2.120 240 N HA -0.124 4.621 4.740 0.009 0.000 0.188 240 N C 1.620 177.145 175.510 0.026 0.000 1.024 240 N CA 1.250 54.319 53.050 0.032 0.000 0.852 240 N CB -0.380 38.120 38.487 0.021 0.000 1.003 240 N HN 0.389 nan 8.380 nan 0.000 0.424 241 L N 0.360 121.596 121.223 0.022 0.000 2.044 241 L HA 0.087 4.432 4.340 0.009 0.000 0.205 241 L C 1.733 178.627 176.870 0.040 0.000 1.075 241 L CA 1.465 56.314 54.840 0.015 0.000 0.747 241 L CB -0.277 41.772 42.059 -0.018 0.000 0.903 241 L HN 0.094 nan 8.230 nan 0.000 0.435 242 L N -1.063 120.202 121.223 0.070 0.000 2.515 242 L HA 0.415 4.760 4.340 0.009 0.000 0.223 242 L C 0.896 177.799 176.870 0.055 0.000 1.079 242 L CA 0.194 55.079 54.840 0.074 0.000 0.857 242 L CB -0.448 41.679 42.059 0.114 0.000 1.050 242 L HN 0.425 nan 8.230 nan 0.000 0.476 243 G N 0.280 109.111 108.800 0.052 0.000 2.712 243 G HA2 -0.252 3.713 3.960 0.009 0.000 0.686 243 G HA3 -0.252 3.713 3.960 0.009 0.000 0.686 243 G C 0.093 175.018 174.900 0.042 0.000 1.321 243 G CA -0.090 45.034 45.100 0.040 0.000 0.813 243 G HN 0.094 nan 8.290 nan 0.000 0.599 244 L N 0.378 121.620 121.223 0.032 0.000 2.017 244 L HA -0.004 4.341 4.340 0.009 0.000 0.208 244 L C 2.761 179.642 176.870 0.019 0.000 1.073 244 L CA 2.592 57.448 54.840 0.026 0.000 0.745 244 L CB -0.387 41.683 42.059 0.019 0.000 0.894 244 L HN 0.877 nan 8.230 nan 0.000 0.432 245 E N -0.533 119.676 120.200 0.016 0.000 2.049 245 E HA -0.344 4.012 4.350 0.009 0.000 0.198 245 E C 2.143 178.749 176.600 0.010 0.000 1.007 245 E CA 1.658 58.064 56.400 0.010 0.000 0.809 245 E CB -0.223 29.483 29.700 0.010 0.000 0.749 245 E HN 0.461 nan 8.360 nan 0.000 0.450 246 Q N 0.762 120.573 119.800 0.018 0.000 2.167 246 Q HA -0.081 4.264 4.340 0.009 0.000 0.202 246 Q C 1.874 177.886 176.000 0.020 0.000 0.970 246 Q CA 1.546 57.362 55.803 0.021 0.000 0.855 246 Q CB -0.251 28.506 28.738 0.032 0.000 0.911 246 Q HN 0.272 nan 8.270 nan 0.000 0.438 247 A N 0.324 123.161 122.820 0.029 0.000 1.877 247 A HA -0.154 4.171 4.320 0.009 0.000 0.216 247 A C 2.102 179.669 177.584 -0.028 0.000 1.186 247 A CA 1.538 53.586 52.037 0.018 0.000 0.620 247 A CB -0.784 18.245 19.000 0.048 0.000 0.822 247 A HN 0.472 nan 8.150 nan 0.000 0.443 248 I N -0.588 119.971 120.570 -0.018 0.000 2.264 248 I HA -0.268 3.908 4.170 0.009 0.000 0.248 248 I C 2.501 178.598 176.117 -0.034 0.000 1.111 248 I CA 1.848 63.131 61.300 -0.028 0.000 1.382 248 I CB -0.194 37.796 38.000 -0.016 0.000 1.060 248 I HN 0.287 nan 8.210 nan 0.000 0.418 249 K N 1.047 121.433 120.400 -0.023 0.000 2.097 249 K HA -0.128 4.197 4.320 0.009 0.000 0.205 249 K C 1.922 178.500 176.600 -0.037 0.000 1.050 249 K CA 1.880 58.153 56.287 -0.023 0.000 0.938 249 K CB -0.494 32.001 32.500 -0.009 0.000 0.718 249 K HN 0.198 nan 8.250 nan 0.000 0.442 250 T N 0.652 115.178 114.554 -0.047 0.000 2.737 250 T HA -0.114 4.242 4.350 0.009 0.000 0.265 250 T C 1.706 176.337 174.700 -0.114 0.000 1.038 250 T CA 1.553 63.608 62.100 -0.075 0.000 1.144 250 T CB -0.212 68.600 68.868 -0.093 0.000 0.866 250 T HN 0.347 nan 8.240 nan 0.000 0.434 251 K N 1.178 121.501 120.400 -0.129 0.000 2.002 251 K HA -0.167 4.159 4.320 0.009 0.000 0.209 251 K C 2.268 178.810 176.600 -0.096 0.000 1.048 251 K CA 1.642 57.847 56.287 -0.135 0.000 0.930 251 K CB -0.108 32.321 32.500 -0.119 0.000 0.714 251 K HN 0.346 nan 8.250 nan 0.000 0.438 252 E N 0.456 120.615 120.200 -0.068 0.000 2.058 252 E HA -0.242 4.114 4.350 0.009 0.000 0.194 252 E C 1.972 178.542 176.600 -0.051 0.000 0.997 252 E CA 1.314 57.684 56.400 -0.051 0.000 0.801 252 E CB -0.196 29.482 29.700 -0.036 0.000 0.746 252 E HN 0.353 nan 8.360 nan 0.000 0.450 253 N N 1.212 119.882 118.700 -0.050 0.000 2.060 253 N HA -0.217 4.529 4.740 0.009 0.000 0.195 253 N C 1.746 177.223 175.510 -0.055 0.000 1.028 253 N CA 1.436 54.460 53.050 -0.045 0.000 0.861 253 N CB -0.315 38.148 38.487 -0.040 0.000 1.029 253 N HN 0.175 nan 8.380 nan 0.000 0.428 254 L N 0.340 121.517 121.223 -0.077 0.000 2.093 254 L HA -0.091 4.254 4.340 0.009 0.000 0.208 254 L C 2.479 179.295 176.870 -0.091 0.000 1.085 254 L CA 0.635 55.420 54.840 -0.092 0.000 0.755 254 L CB -0.519 41.463 42.059 -0.129 0.000 0.904 254 L HN 0.216 nan 8.230 nan 0.000 0.435 255 L N -0.102 121.069 121.223 -0.086 0.000 2.081 255 L HA -0.271 4.075 4.340 0.009 0.000 0.212 255 L C 2.327 179.165 176.870 -0.053 0.000 1.080 255 L CA 1.229 56.027 54.840 -0.071 0.000 0.754 255 L CB -0.627 41.399 42.059 -0.055 0.000 0.893 255 L HN 0.370 nan 8.230 nan 0.000 0.433 256 N N -0.222 118.450 118.700 -0.046 0.000 2.106 256 N HA -0.163 4.582 4.740 0.009 0.000 0.188 256 N C 1.779 177.268 175.510 -0.035 0.000 1.029 256 N CA 1.098 54.127 53.050 -0.035 0.000 0.848 256 N CB -0.168 38.301 38.487 -0.029 0.000 1.007 256 N HN 0.364 nan 8.380 nan 0.000 0.423 257 E N 0.109 120.285 120.200 -0.041 0.000 2.077 257 E HA -0.131 4.224 4.350 0.009 0.000 0.193 257 E C 1.957 178.533 176.600 -0.040 0.000 0.989 257 E CA 0.886 57.264 56.400 -0.037 0.000 0.800 257 E CB -0.060 29.616 29.700 -0.040 0.000 0.746 257 E HN 0.322 nan 8.360 nan 0.000 0.452 258 C N 0.667 119.935 119.300 -0.054 0.000 2.413 258 C HA -0.123 4.342 4.460 0.009 0.000 0.276 258 C C 2.542 177.509 174.990 -0.038 0.000 1.248 258 C CA 0.681 59.666 59.018 -0.055 0.000 1.742 258 C CB -0.742 26.954 27.740 -0.074 0.000 2.017 258 C HN 0.449 nan 8.230 nan 0.000 0.481 259 E N 0.514 120.694 120.200 -0.034 0.000 2.049 259 E HA -0.186 4.170 4.350 0.009 0.000 0.198 259 E C 2.589 179.177 176.600 -0.020 0.000 1.007 259 E CA 2.463 58.848 56.400 -0.024 0.000 0.809 259 E CB -0.618 29.069 29.700 -0.022 0.000 0.749 259 E HN 0.708 nan 8.360 nan 0.000 0.450 260 Q N 0.929 120.718 119.800 -0.019 0.000 1.927 260 Q HA -0.256 4.090 4.340 0.009 0.000 0.210 260 Q C 2.141 178.132 176.000 -0.015 0.000 1.001 260 Q CA 2.317 58.111 55.803 -0.015 0.000 0.862 260 Q CB -1.547 27.183 28.738 -0.014 0.000 0.934 260 Q HN 0.415 nan 8.270 nan 0.000 0.420 261 D N 0.303 120.693 120.400 -0.017 0.000 2.154 261 D HA -0.180 4.465 4.640 0.009 0.000 0.190 261 D C 1.906 178.196 176.300 -0.015 0.000 1.003 261 D CA 1.955 55.946 54.000 -0.016 0.000 0.849 261 D CB -0.391 40.397 40.800 -0.021 0.000 0.942 261 D HN 0.520 nan 8.370 nan 0.000 0.446 262 L N 1.287 122.498 121.223 -0.020 0.000 1.970 262 L HA -0.144 4.202 4.340 0.009 0.000 0.212 262 L C 1.877 178.740 176.870 -0.012 0.000 1.071 262 L CA 1.916 56.746 54.840 -0.017 0.000 0.751 262 L CB -1.280 40.767 42.059 -0.020 0.000 0.889 262 L HN -0.120 nan 8.230 nan 0.000 0.432 263 E N 0.005 120.199 120.200 -0.011 0.000 2.324 263 E HA -0.270 4.085 4.350 0.009 0.000 0.205 263 E C 1.973 178.569 176.600 -0.007 0.000 1.031 263 E CA 1.547 57.942 56.400 -0.008 0.000 0.836 263 E CB -0.207 29.488 29.700 -0.008 0.000 0.742 263 E HN 0.579 nan 8.360 nan 0.000 0.491 264 K N -0.350 120.046 120.400 -0.007 0.000 2.283 264 K HA -0.072 4.253 4.320 0.009 0.000 0.202 264 K C 0.679 177.275 176.600 -0.006 0.000 1.048 264 K CA 0.295 56.578 56.287 -0.006 0.000 0.948 264 K CB -0.316 32.180 32.500 -0.005 0.000 0.742 264 K HN 0.157 nan 8.250 nan 0.000 0.458 265 L N 0.057 121.276 121.223 -0.006 0.000 2.399 265 L HA 0.311 4.656 4.340 0.009 0.000 0.266 265 L C -0.201 176.666 176.870 -0.006 0.000 1.114 265 L CA -0.709 54.127 54.840 -0.006 0.000 0.804 265 L CB 0.353 42.408 42.059 -0.007 0.000 1.146 265 L HN -0.185 nan 8.230 nan 0.000 0.451 266 N N 1.616 120.313 118.700 -0.006 0.000 2.412 266 N HA 0.104 4.850 4.740 0.009 0.000 0.258 266 N C 1.193 176.700 175.510 -0.004 0.000 1.236 266 N CA 0.926 53.973 53.050 -0.005 0.000 0.882 266 N CB 1.215 39.698 38.487 -0.006 0.000 1.066 266 N HN 0.878 nan 8.380 nan 0.000 0.465 267 E N 3.957 124.155 120.200 -0.003 0.000 2.147 267 E HA -0.288 4.067 4.350 0.009 0.000 0.199 267 E C 1.679 178.278 176.600 -0.001 0.000 1.005 267 E CA 1.987 58.386 56.400 -0.002 0.000 0.810 267 E CB -0.534 29.165 29.700 -0.002 0.000 0.736 267 E HN 0.775 nan 8.360 nan 0.000 0.460 268 K N -0.781 119.617 120.400 -0.003 0.000 1.987 268 K HA -0.141 4.184 4.320 0.009 0.000 0.216 268 K C 2.215 178.813 176.600 -0.004 0.000 1.051 268 K CA 1.673 57.958 56.287 -0.003 0.000 0.942 268 K CB -0.343 32.154 32.500 -0.005 0.000 0.722 268 K HN 0.334 nan 8.250 nan 0.000 0.444 269 L N 1.083 122.302 121.223 -0.006 0.000 2.046 269 L HA -0.087 4.259 4.340 0.009 0.000 0.208 269 L C 2.338 179.207 176.870 -0.002 0.000 1.077 269 L CA 2.082 56.917 54.840 -0.008 0.000 0.747 269 L CB -1.345 40.707 42.059 -0.012 0.000 0.896 269 L HN 0.326 nan 8.230 nan 0.000 0.432 270 A N -1.005 121.815 122.820 0.000 0.000 1.908 270 A HA -0.192 4.134 4.320 0.009 0.000 0.218 270 A C 1.545 179.136 177.584 0.012 0.000 1.181 270 A CA 0.939 52.979 52.037 0.005 0.000 0.627 270 A CB -0.431 18.570 19.000 0.002 0.000 0.818 270 A HN 0.597 nan 8.150 nan 0.000 0.445 274 Q N 1.544 121.387 119.800 0.071 0.000 2.181 274 Q HA -0.160 4.186 4.340 0.009 0.000 0.205 274 Q C 1.490 177.533 176.000 0.073 0.000 0.980 274 Q CA 2.137 57.983 55.803 0.072 0.000 0.862 274 Q CB -0.214 28.549 28.738 0.042 0.000 0.905 274 Q HN 0.570 nan 8.270 nan 0.000 0.429 275 N N -0.159 118.578 118.700 0.062 0.000 2.250 275 N HA -0.043 4.702 4.740 0.009 0.000 0.181 275 N C 1.627 177.177 175.510 0.066 0.000 1.017 275 N CA 0.450 53.530 53.050 0.050 0.000 0.866 275 N CB 0.095 38.604 38.487 0.037 0.000 0.985 275 N HN 0.146 nan 8.380 nan 0.000 0.429 276 L N 1.551 122.843 121.223 0.115 0.000 2.141 276 L HA -0.075 4.270 4.340 0.009 0.000 0.209 276 L C 2.312 179.274 176.870 0.154 0.000 1.094 276 L CA 0.661 55.614 54.840 0.188 0.000 0.763 276 L CB -0.499 41.719 42.059 0.265 0.000 0.908 276 L HN 0.334 nan 8.230 nan 0.000 0.437 277 I N -2.808 117.853 120.570 0.151 0.000 2.493 277 I HA -0.043 4.132 4.170 0.009 0.000 0.254 277 I C 0.825 176.878 176.117 -0.107 0.000 1.160 277 I CA 0.289 61.580 61.300 -0.015 0.000 1.445 277 I CB 0.057 38.259 38.000 0.336 0.000 1.086 277 I HN 0.100 nan 8.210 nan 0.000 0.433 278 I N 0.000 120.555 120.570 -0.025 0.000 2.984 278 I HA 0.000 4.175 4.170 0.009 0.000 0.288 278 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 278 I CB 0.000 37.935 38.000 -0.109 0.000 1.214 278 I HN 0.000 nan 8.210 nan 0.000 0.494