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 1dfi_1_D DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLXXXXXX DATA SEQUENCE XXXXMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 2 G C 0.000 174.845 174.900 -0.091 0.000 0.946 2 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 3 F N -0.690 119.264 119.950 0.006 0.000 2.771 3 F HA 0.414 4.925 4.527 -0.027 0.000 0.299 3 F C 1.318 177.115 175.800 -0.004 0.000 1.177 3 F CA 0.352 58.358 58.000 0.009 0.000 1.450 3 F CB -0.200 38.820 39.000 0.034 0.000 1.114 3 F HN 0.128 nan 8.300 nan 0.000 0.587 4 L N -0.597 120.562 121.223 -0.107 0.000 2.766 4 L HA 0.247 4.559 4.340 -0.047 0.000 0.242 4 L C 0.791 177.631 176.870 -0.050 0.000 1.136 4 L CA -0.242 54.573 54.840 -0.042 0.000 0.933 4 L CB -0.078 41.922 42.059 -0.098 0.000 1.241 4 L HN -0.080 nan 8.230 nan 0.000 0.522 5 S N 0.727 116.391 115.700 -0.060 0.000 2.593 5 S HA 0.205 4.647 4.470 -0.047 0.000 0.300 5 S C 1.236 175.814 174.600 -0.038 0.000 1.267 5 S CA 1.022 59.191 58.200 -0.051 0.000 1.065 5 S CB 0.491 63.666 63.200 -0.041 0.000 0.807 5 S HN 0.643 nan 8.310 nan 0.000 0.499 6 G N 2.370 111.142 108.800 -0.048 0.000 2.175 6 G HA2 -0.190 3.742 3.960 -0.047 0.000 0.244 6 G HA3 -0.190 3.742 3.960 -0.047 0.000 0.244 6 G C -0.127 174.721 174.900 -0.086 0.000 0.982 6 G CA -0.240 44.825 45.100 -0.058 0.000 0.641 6 G HN 0.520 nan 8.290 nan 0.000 0.527 7 K N 0.569 120.920 120.400 -0.081 0.000 2.130 7 K HA 0.582 4.873 4.320 -0.047 0.000 0.268 7 K C 0.346 176.853 176.600 -0.156 0.000 0.983 7 K CA -0.579 55.650 56.287 -0.097 0.000 0.893 7 K CB 1.151 33.624 32.500 -0.046 0.000 1.066 7 K HN 0.373 nan 8.250 nan 0.000 0.450 8 R N 2.855 123.202 120.500 -0.256 0.000 2.275 8 R HA 0.450 4.762 4.340 -0.047 0.000 0.326 8 R C -0.244 175.992 176.300 -0.107 0.000 0.973 8 R CA -0.562 55.210 56.100 -0.546 0.000 0.854 8 R CB 0.797 30.318 30.300 -1.298 0.000 1.156 8 R HN 0.360 nan 8.270 nan 0.000 0.487 9 I N 4.527 125.185 120.570 0.148 0.000 2.362 9 I HA 0.212 4.353 4.170 -0.047 0.000 0.289 9 I C -0.196 176.186 176.117 0.441 0.000 0.994 9 I CA -1.119 60.380 61.300 0.331 0.000 1.158 9 I CB 1.446 39.552 38.000 0.176 0.000 1.315 9 I HN 0.429 nan 8.210 nan 0.000 0.451 10 L N 8.194 129.738 121.223 0.534 0.000 2.319 10 L HA 0.393 4.705 4.340 -0.047 0.000 0.280 10 L C -0.511 176.469 176.870 0.182 0.000 1.099 10 L CA 0.191 55.197 54.840 0.276 0.000 0.828 10 L CB 1.093 43.332 42.059 0.300 0.000 1.150 10 L HN 0.340 nan 8.230 nan 0.000 0.442 11 V N 4.907 124.772 119.914 -0.082 0.000 2.448 11 V HA 0.499 4.591 4.120 -0.047 0.000 0.295 11 V C 0.223 176.310 176.094 -0.011 0.000 1.025 11 V CA -0.435 61.822 62.300 -0.072 0.000 0.859 11 V CB 1.731 33.421 31.823 -0.221 0.000 0.988 11 V HN 0.876 nan 8.190 nan 0.000 0.431 12 T N 2.977 117.572 114.554 0.069 0.000 2.855 12 T HA 0.614 4.935 4.350 -0.047 0.000 0.281 12 T C 0.776 175.519 174.700 0.071 0.000 1.007 12 T CA 0.702 62.844 62.100 0.069 0.000 1.009 12 T CB 1.412 70.326 68.868 0.077 0.000 0.983 12 T HN 1.348 nan 8.240 nan 0.000 0.455 13 G N 1.749 110.584 108.800 0.059 0.000 2.143 13 G HA2 -0.216 3.716 3.960 -0.047 0.000 0.249 13 G HA3 -0.216 3.716 3.960 -0.047 0.000 0.249 13 G C 0.184 175.129 174.900 0.076 0.000 0.981 13 G CA -0.025 45.099 45.100 0.040 0.000 0.665 13 G HN 0.778 nan 8.290 nan 0.000 0.528 14 V N 0.738 120.737 119.914 0.143 0.000 2.421 14 V HA 0.490 4.581 4.120 -0.047 0.000 0.271 14 V C 1.326 177.451 176.094 0.050 0.000 1.031 14 V CA 1.134 63.500 62.300 0.109 0.000 1.032 14 V CB 0.735 32.681 31.823 0.204 0.000 1.009 14 V HN 0.829 nan 8.190 nan 0.000 0.477 15 A N 4.413 127.220 122.820 -0.022 0.000 2.026 15 A HA 0.485 4.777 4.320 -0.047 0.000 0.201 15 A C 0.979 178.521 177.584 -0.070 0.000 1.318 15 A CA 0.735 52.771 52.037 -0.001 0.000 0.857 15 A CB 0.378 19.384 19.000 0.009 0.000 0.939 15 A HN 0.879 nan 8.150 nan 0.000 0.476 16 S N -1.090 114.486 115.700 -0.207 0.000 2.705 16 S HA 0.381 4.823 4.470 -0.047 0.000 0.280 16 S C 0.156 174.450 174.600 -0.510 0.000 1.174 16 S CA 0.074 58.087 58.200 -0.311 0.000 0.823 16 S CB 1.083 64.202 63.200 -0.135 0.000 1.162 16 S HN 0.380 nan 8.310 nan 0.000 0.487 17 K N -0.179 119.875 120.400 -0.577 0.000 2.487 17 K HA 0.297 4.588 4.320 -0.047 0.000 0.192 17 K C 0.784 177.306 176.600 -0.130 0.000 1.027 17 K CA 0.492 56.367 56.287 -0.687 0.000 1.054 17 K CB -0.510 31.551 32.500 -0.732 0.000 0.824 17 K HN 0.567 nan 8.250 nan 0.000 0.510 18 L N 1.520 122.679 121.223 -0.106 0.000 2.513 18 L HA 0.074 4.386 4.340 -0.047 0.000 0.222 18 L C 0.816 177.685 176.870 -0.002 0.000 1.096 18 L CA -0.264 54.560 54.840 -0.025 0.000 0.857 18 L CB 0.428 42.465 42.059 -0.037 0.000 1.026 18 L HN 0.226 nan 8.230 nan 0.000 0.469 19 S N -0.373 115.316 115.700 -0.018 0.000 2.549 19 S HA 0.141 4.582 4.470 -0.047 0.000 0.279 19 S C 1.404 176.032 174.600 0.048 0.000 1.321 19 S CA -0.528 57.675 58.200 0.005 0.000 1.054 19 S CB 0.749 63.939 63.200 -0.017 0.000 0.899 19 S HN 0.189 nan 8.310 nan 0.000 0.497 20 I N 2.661 123.249 120.570 0.030 0.000 2.194 20 I HA -0.262 3.879 4.170 -0.047 0.000 0.246 20 I C 2.800 178.945 176.117 0.047 0.000 1.093 20 I CA 1.758 63.078 61.300 0.033 0.000 1.355 20 I CB -0.865 37.145 38.000 0.018 0.000 1.046 20 I HN 0.897 nan 8.210 nan 0.000 0.413 21 A N -0.121 122.732 122.820 0.056 0.000 1.972 21 A HA -0.275 4.016 4.320 -0.047 0.000 0.219 21 A C 2.238 179.885 177.584 0.105 0.000 1.169 21 A CA 1.399 53.483 52.037 0.077 0.000 0.635 21 A CB -0.878 18.174 19.000 0.087 0.000 0.810 21 A HN 0.524 nan 8.150 nan 0.000 0.446 22 Y N 0.874 121.164 120.300 -0.017 0.000 2.145 22 Y HA -0.078 4.445 4.550 -0.045 0.000 0.286 22 Y C 2.470 178.376 175.900 0.009 0.000 1.145 22 Y CA 1.410 59.484 58.100 -0.043 0.000 1.148 22 Y CB -0.939 37.417 38.460 -0.174 0.000 0.981 22 Y HN 0.222 nan 8.280 nan 0.000 0.507 23 G N 0.425 109.189 108.800 -0.060 0.000 2.442 23 G HA2 -0.265 3.667 3.960 -0.047 0.000 0.219 23 G HA3 -0.265 3.667 3.960 -0.047 0.000 0.219 23 G C 1.781 176.627 174.900 -0.091 0.000 1.141 23 G CA 1.370 46.407 45.100 -0.104 0.000 0.763 23 G HN 0.508 nan 8.290 nan 0.000 0.554 24 I N 1.113 121.666 120.570 -0.029 0.000 2.252 24 I HA -0.113 4.029 4.170 -0.047 0.000 0.245 24 I C 3.291 179.406 176.117 -0.003 0.000 1.102 24 I CA 0.817 62.121 61.300 0.006 0.000 1.385 24 I CB -0.246 37.778 38.000 0.039 0.000 1.064 24 I HN 0.248 nan 8.210 nan 0.000 0.414 25 A N 0.208 123.021 122.820 -0.011 0.000 1.883 25 A HA -0.272 4.019 4.320 -0.047 0.000 0.217 25 A C 2.280 179.860 177.584 -0.007 0.000 1.186 25 A CA 1.628 53.686 52.037 0.035 0.000 0.624 25 A CB -0.671 18.442 19.000 0.189 0.000 0.822 25 A HN 0.441 nan 8.150 nan 0.000 0.444 26 Q N -0.972 118.719 119.800 -0.182 0.000 2.084 26 Q HA -0.157 4.155 4.340 -0.047 0.000 0.202 26 Q C 2.459 178.446 176.000 -0.021 0.000 0.978 26 Q CA 1.472 57.185 55.803 -0.150 0.000 0.844 26 Q CB -0.336 28.213 28.738 -0.316 0.000 0.898 26 Q HN 0.699 nan 8.270 nan 0.000 0.426 27 A N 0.538 123.334 122.820 -0.039 0.000 1.898 27 A HA -0.160 4.131 4.320 -0.047 0.000 0.216 27 A C 2.033 179.601 177.584 -0.026 0.000 1.181 27 A CA 1.185 53.213 52.037 -0.016 0.000 0.620 27 A CB -0.433 18.573 19.000 0.010 0.000 0.819 27 A HN 0.289 nan 8.150 nan 0.000 0.442 28 M N -1.491 118.112 119.600 0.005 0.000 2.117 28 M HA -0.157 4.295 4.480 -0.047 0.000 0.262 28 M C 2.294 178.595 176.300 0.002 0.000 1.065 28 M CA 1.795 57.093 55.300 -0.002 0.000 1.114 28 M CB -0.696 31.929 32.600 0.042 0.000 1.361 28 M HN 0.689 nan 8.290 nan 0.000 0.408 29 H N 0.385 119.438 119.070 -0.028 0.000 2.389 29 H HA -0.111 4.417 4.556 -0.047 0.000 0.299 29 H C 2.188 177.493 175.328 -0.039 0.000 1.081 29 H CA 1.478 57.524 56.048 -0.004 0.000 1.345 29 H CB -0.002 29.782 29.762 0.037 0.000 1.393 29 H HN 0.294 nan 8.280 nan 0.000 0.520 30 R N 0.438 120.878 120.500 -0.100 0.000 2.120 30 R HA -0.086 4.225 4.340 -0.047 0.000 0.234 30 R C 1.390 177.554 176.300 -0.227 0.000 1.123 30 R CA 1.272 57.277 56.100 -0.158 0.000 0.975 30 R CB 0.181 30.440 30.300 -0.069 0.000 0.866 30 R HN 0.378 nan 8.270 nan 0.000 0.446 31 E N -1.057 118.980 120.200 -0.272 0.000 2.489 31 E HA 0.055 4.376 4.350 -0.047 0.000 0.193 31 E C 0.778 177.188 176.600 -0.316 0.000 1.057 31 E CA 0.737 56.887 56.400 -0.416 0.000 0.866 31 E CB 0.950 30.165 29.700 -0.810 0.000 0.916 31 E HN 0.613 nan 8.360 nan 0.000 0.500 32 G N 0.841 109.496 108.800 -0.242 0.000 2.168 32 G HA2 -0.208 3.724 3.960 -0.047 0.000 0.197 32 G HA3 -0.208 3.724 3.960 -0.047 0.000 0.197 32 G C 0.435 175.274 174.900 -0.102 0.000 0.997 32 G CA -0.035 44.961 45.100 -0.174 0.000 0.658 32 G HN 0.459 nan 8.290 nan 0.000 0.513 33 A N 0.024 122.801 122.820 -0.071 0.000 2.371 33 A HA 0.668 4.960 4.320 -0.047 0.000 0.257 33 A C 0.305 177.942 177.584 0.088 0.000 1.089 33 A CA 0.028 52.065 52.037 0.001 0.000 0.794 33 A CB 0.453 19.467 19.000 0.022 0.000 1.029 33 A HN 0.383 nan 8.150 nan 0.000 0.488 34 E N 1.006 121.256 120.200 0.083 0.000 2.146 34 E HA 0.471 4.793 4.350 -0.047 0.000 0.282 34 E C -1.044 175.750 176.600 0.323 0.000 0.989 34 E CA -0.103 56.412 56.400 0.192 0.000 0.799 34 E CB 1.027 30.784 29.700 0.096 0.000 1.088 34 E HN 0.546 nan 8.360 nan 0.000 0.397 35 L N 1.904 123.361 121.223 0.391 0.000 2.330 35 L HA 0.757 5.069 4.340 -0.047 0.000 0.271 35 L C -0.233 176.766 176.870 0.215 0.000 1.013 35 L CA -0.879 54.138 54.840 0.294 0.000 0.816 35 L CB 1.772 43.878 42.059 0.078 0.000 1.287 35 L HN 0.508 nan 8.230 nan 0.000 0.435 36 A N 1.588 124.343 122.820 -0.108 0.000 2.413 36 A HA 0.898 5.189 4.320 -0.047 0.000 0.307 36 A C -1.434 175.828 177.584 -0.537 0.000 1.087 36 A CA -0.340 51.470 52.037 -0.379 0.000 0.750 36 A CB 1.213 19.738 19.000 -0.791 0.000 1.296 36 A HN 0.460 nan 8.150 nan 0.000 0.423 37 F N -0.004 119.904 119.950 -0.071 0.000 2.577 37 F HA 0.716 5.215 4.527 -0.047 0.000 0.318 37 F C 0.750 176.542 175.800 -0.012 0.000 1.065 37 F CA -0.157 57.848 58.000 0.008 0.000 0.929 37 F CB 2.782 41.823 39.000 0.068 0.000 1.237 37 F HN 0.679 nan 8.300 nan 0.000 0.468 38 T N -0.984 113.679 114.554 0.182 0.000 2.916 38 T HA 0.788 5.110 4.350 -0.047 0.000 0.292 38 T C -1.481 173.332 174.700 0.190 0.000 1.055 38 T CA -0.781 61.359 62.100 0.067 0.000 1.009 38 T CB 2.018 70.816 68.868 -0.116 0.000 1.118 38 T HN 0.597 nan 8.240 nan 0.000 0.497 39 Y N -1.061 119.236 120.300 -0.006 0.000 2.504 39 Y HA 0.566 5.087 4.550 -0.048 0.000 0.344 39 Y C 1.061 176.943 175.900 -0.029 0.000 1.023 39 Y CA -1.346 56.755 58.100 0.003 0.000 1.020 39 Y CB 1.575 40.043 38.460 0.013 0.000 1.282 39 Y HN 0.726 nan 8.280 nan 0.000 0.454 40 Q N 2.351 122.132 119.800 -0.031 0.000 2.016 40 Q HA -0.104 4.208 4.340 -0.047 0.000 0.200 40 Q C -0.527 175.407 176.000 -0.109 0.000 0.978 40 Q CA 2.091 57.832 55.803 -0.103 0.000 0.833 40 Q CB 0.141 28.851 28.738 -0.047 0.000 0.895 40 Q HN 0.968 nan 8.270 nan 0.000 0.427 41 N N -1.962 116.770 118.700 0.053 0.000 2.509 41 N HA 0.148 4.859 4.740 -0.047 0.000 0.280 41 N C -0.401 175.264 175.510 0.259 0.000 1.306 41 N CA -0.536 52.562 53.050 0.079 0.000 0.782 41 N CB 0.900 39.404 38.487 0.030 0.000 1.493 41 N HN -0.232 nan 8.380 nan 0.000 0.498 42 D N -0.131 120.373 120.400 0.174 0.000 2.182 42 D HA -0.205 4.407 4.640 -0.047 0.000 0.201 42 D C 1.390 177.724 176.300 0.056 0.000 0.986 42 D CA 1.226 55.321 54.000 0.157 0.000 0.847 42 D CB 0.003 40.848 40.800 0.074 0.000 0.942 42 D HN 0.673 nan 8.370 nan 0.000 0.467 43 K N 0.969 121.394 120.400 0.043 0.000 2.152 43 K HA -0.129 4.162 4.320 -0.047 0.000 0.206 43 K C 2.107 178.699 176.600 -0.014 0.000 1.048 43 K CA 0.807 57.096 56.287 0.004 0.000 0.933 43 K CB -0.087 32.418 32.500 0.009 0.000 0.721 43 K HN 0.157 nan 8.250 nan 0.000 0.447 44 L N 0.677 121.914 121.223 0.023 0.000 2.270 44 L HA -0.041 4.270 4.340 -0.047 0.000 0.210 44 L C 2.599 179.366 176.870 -0.173 0.000 1.104 44 L CA 0.566 55.408 54.840 0.002 0.000 0.804 44 L CB -0.364 41.771 42.059 0.126 0.000 0.937 44 L HN 0.274 nan 8.230 nan 0.000 0.450 45 K N 0.781 120.954 120.400 -0.379 0.000 2.052 45 K HA -0.242 4.050 4.320 -0.047 0.000 0.215 45 K C 1.980 178.290 176.600 -0.482 0.000 1.053 45 K CA 1.974 57.788 56.287 -0.789 0.000 0.934 45 K CB -0.406 31.618 32.500 -0.793 0.000 0.717 45 K HN 0.353 nan 8.250 nan 0.000 0.450 46 G N 0.795 109.399 108.800 -0.325 0.000 2.491 46 G HA2 -0.312 3.619 3.960 -0.047 0.000 0.218 46 G HA3 -0.312 3.619 3.960 -0.047 0.000 0.218 46 G C 1.585 176.253 174.900 -0.386 0.000 1.180 46 G CA 1.119 46.041 45.100 -0.297 0.000 0.774 46 G HN 0.349 nan 8.290 nan 0.000 0.562 47 R N -0.408 119.868 120.500 -0.372 0.000 2.082 47 R HA -0.079 4.233 4.340 -0.047 0.000 0.234 47 R C 2.823 178.550 176.300 -0.956 0.000 1.136 47 R CA 1.714 57.457 56.100 -0.595 0.000 0.935 47 R CB -0.597 29.620 30.300 -0.138 0.000 0.842 47 R HN 0.261 nan 8.270 nan 0.000 0.430 48 V N 1.069 120.800 119.914 -0.306 0.000 2.282 48 V HA -0.293 3.798 4.120 -0.047 0.000 0.249 48 V C 2.062 177.941 176.094 -0.358 0.000 1.057 48 V CA 2.190 64.439 62.300 -0.085 0.000 1.032 48 V CB -0.560 31.257 31.823 -0.010 0.000 0.645 48 V HN 0.439 nan 8.190 nan 0.000 0.447 49 E N -0.428 119.535 120.200 -0.394 0.000 2.130 49 E HA -0.276 4.046 4.350 -0.047 0.000 0.196 49 E C 2.272 178.647 176.600 -0.374 0.000 0.998 49 E CA 1.733 57.929 56.400 -0.340 0.000 0.806 49 E CB -0.110 29.413 29.700 -0.294 0.000 0.738 49 E HN 0.699 nan 8.360 nan 0.000 0.459 50 E N -0.392 119.484 120.200 -0.541 0.000 2.028 50 E HA -0.162 4.160 4.350 -0.047 0.000 0.191 50 E C 1.907 178.270 176.600 -0.395 0.000 0.988 50 E CA 1.115 57.219 56.400 -0.493 0.000 0.799 50 E CB -0.160 29.148 29.700 -0.653 0.000 0.755 50 E HN 0.238 nan 8.360 nan 0.000 0.447 51 F N 1.205 121.012 119.950 -0.238 0.000 2.095 51 F HA -0.177 4.323 4.527 -0.046 0.000 0.298 51 F C 2.481 178.093 175.800 -0.314 0.000 1.104 51 F CA 0.948 58.815 58.000 -0.222 0.000 1.232 51 F CB -1.183 37.682 39.000 -0.225 0.000 0.987 51 F HN 0.003 nan 8.300 nan 0.000 0.475 52 A N 0.483 123.076 122.820 -0.378 0.000 1.908 52 A HA -0.115 4.176 4.320 -0.047 0.000 0.218 52 A C 2.488 179.982 177.584 -0.150 0.000 1.181 52 A CA 2.206 53.951 52.037 -0.486 0.000 0.627 52 A CB -1.403 17.299 19.000 -0.497 0.000 0.818 52 A HN 0.355 nan 8.150 nan 0.000 0.445 53 A N -0.936 121.803 122.820 -0.136 0.000 1.865 53 A HA -0.262 4.029 4.320 -0.047 0.000 0.217 53 A C 2.114 179.666 177.584 -0.053 0.000 1.191 53 A CA 1.767 53.760 52.037 -0.074 0.000 0.623 53 A CB -0.748 18.197 19.000 -0.090 0.000 0.826 53 A HN 0.638 nan 8.150 nan 0.000 0.444 54 Q N -0.767 119.000 119.800 -0.055 0.000 2.173 54 Q HA -0.146 4.166 4.340 -0.047 0.000 0.208 54 Q C 1.227 177.165 176.000 -0.104 0.000 0.989 54 Q CA 1.357 57.145 55.803 -0.026 0.000 0.872 54 Q CB -0.299 28.463 28.738 0.041 0.000 0.909 54 Q HN 0.680 nan 8.270 nan 0.000 0.420 55 L N -0.620 120.505 121.223 -0.164 0.000 2.728 55 L HA 0.220 4.531 4.340 -0.047 0.000 0.235 55 L C 0.843 177.543 176.870 -0.284 0.000 1.197 55 L CA 0.110 54.663 54.840 -0.479 0.000 0.992 55 L CB -0.009 41.916 42.059 -0.224 0.000 1.263 55 L HN 0.309 nan 8.230 nan 0.000 0.484 56 G N 0.336 109.103 108.800 -0.055 0.000 2.198 56 G HA2 -0.287 3.645 3.960 -0.047 0.000 0.260 56 G HA3 -0.287 3.645 3.960 -0.047 0.000 0.260 56 G C 0.162 175.142 174.900 0.134 0.000 1.025 56 G CA 0.611 45.765 45.100 0.091 0.000 0.769 56 G HN 0.396 nan 8.290 nan 0.000 0.507 57 S N -1.418 114.356 115.700 0.123 0.000 2.536 57 S HA 0.636 5.078 4.470 -0.047 0.000 0.298 57 S C 0.435 175.083 174.600 0.080 0.000 1.083 57 S CA -0.046 58.256 58.200 0.170 0.000 0.995 57 S CB 1.833 65.247 63.200 0.356 0.000 1.058 57 S HN 0.113 nan 8.310 nan 0.000 0.488 58 D N 1.989 122.429 120.400 0.066 0.000 2.423 58 D HA 0.307 4.919 4.640 -0.047 0.000 0.212 58 D C 0.009 176.301 176.300 -0.013 0.000 1.060 58 D CA 0.247 54.254 54.000 0.012 0.000 0.872 58 D CB 0.240 41.047 40.800 0.012 0.000 1.012 58 D HN 0.593 nan 8.370 nan 0.000 0.503 59 I N 1.694 122.255 120.570 -0.016 0.000 2.311 59 I HA 0.142 4.284 4.170 -0.047 0.000 0.297 59 I C -0.636 175.487 176.117 0.010 0.000 1.131 59 I CA -0.221 61.015 61.300 -0.107 0.000 1.289 59 I CB 0.763 38.543 38.000 -0.368 0.000 1.446 59 I HN -0.328 nan 8.210 nan 0.000 0.524 60 V N 7.875 127.797 119.914 0.013 0.000 2.419 60 V HA 0.446 4.538 4.120 -0.047 0.000 0.287 60 V C -0.130 176.052 176.094 0.147 0.000 1.017 60 V CA -0.436 61.929 62.300 0.108 0.000 0.844 60 V CB 1.603 33.446 31.823 0.032 0.000 1.011 60 V HN 0.479 nan 8.190 nan 0.000 0.429 61 L N 3.537 124.838 121.223 0.131 0.000 2.346 61 L HA 0.595 4.907 4.340 -0.047 0.000 0.274 61 L C -0.014 176.731 176.870 -0.207 0.000 1.007 61 L CA -0.543 54.301 54.840 0.007 0.000 0.818 61 L CB 2.167 44.126 42.059 -0.167 0.000 1.284 61 L HN 0.568 nan 8.230 nan 0.000 0.424 62 Q N 1.735 121.235 119.800 -0.500 0.000 2.288 62 Q HA 0.311 4.622 4.340 -0.047 0.000 0.254 62 Q C -1.376 174.287 176.000 -0.561 0.000 0.932 62 Q CA -0.090 55.038 55.803 -1.125 0.000 0.902 62 Q CB 1.656 29.845 28.738 -0.914 0.000 1.203 62 Q HN 0.724 nan 8.270 nan 0.000 0.415 63 C N 4.121 123.124 119.300 -0.496 0.000 2.716 63 C HA 0.326 4.757 4.460 -0.047 0.000 0.366 63 C C -1.516 173.344 174.990 -0.216 0.000 1.073 63 C CA -0.704 58.133 59.018 -0.302 0.000 1.260 63 C CB 1.495 29.061 27.740 -0.290 0.000 1.755 63 C HN 0.885 nan 8.230 nan 0.000 0.475 64 D N 3.318 123.625 120.400 -0.155 0.000 2.441 64 D HA 0.267 4.879 4.640 -0.047 0.000 0.231 64 D C 1.161 177.430 176.300 -0.051 0.000 1.073 64 D CA -0.211 53.728 54.000 -0.101 0.000 0.850 64 D CB 1.830 42.575 40.800 -0.090 0.000 1.062 64 D HN 0.588 nan 8.370 nan 0.000 0.524 65 V N 2.447 122.348 119.914 -0.021 0.000 3.078 65 V HA -0.000 4.091 4.120 -0.047 0.000 0.265 65 V C 1.922 178.065 176.094 0.082 0.000 1.122 65 V CA 1.383 63.708 62.300 0.042 0.000 1.141 65 V CB -0.787 31.089 31.823 0.088 0.000 0.735 65 V HN 0.466 nan 8.190 nan 0.000 0.498 66 A N -0.246 122.603 122.820 0.048 0.000 2.067 66 A HA 0.002 4.294 4.320 -0.047 0.000 0.219 66 A C 1.234 178.853 177.584 0.058 0.000 1.158 66 A CA 0.990 53.064 52.037 0.060 0.000 0.661 66 A CB -0.246 18.765 19.000 0.019 0.000 0.801 66 A HN 0.596 nan 8.150 nan 0.000 0.452 67 E N 0.411 120.633 120.200 0.036 0.000 2.145 67 E HA 0.212 4.533 4.350 -0.047 0.000 0.270 67 E C -0.564 176.063 176.600 0.046 0.000 0.906 67 E CA -0.500 55.919 56.400 0.032 0.000 0.761 67 E CB 1.237 30.938 29.700 0.002 0.000 1.116 67 E HN 0.212 nan 8.360 nan 0.000 0.408 68 D N 2.342 122.782 120.400 0.067 0.000 2.182 68 D HA -0.161 4.450 4.640 -0.047 0.000 0.201 68 D C 1.537 177.868 176.300 0.053 0.000 0.986 68 D CA 1.278 55.327 54.000 0.081 0.000 0.847 68 D CB 0.193 41.048 40.800 0.092 0.000 0.942 68 D HN 0.514 nan 8.370 nan 0.000 0.467 69 A N 0.483 123.321 122.820 0.030 0.000 1.855 69 A HA -0.170 4.121 4.320 -0.047 0.000 0.215 69 A C 2.355 179.939 177.584 -0.001 0.000 1.191 69 A CA 1.964 54.011 52.037 0.016 0.000 0.613 69 A CB -0.862 18.141 19.000 0.005 0.000 0.829 69 A HN 0.217 nan 8.150 nan 0.000 0.442 70 S N -0.443 115.245 115.700 -0.019 0.000 2.374 70 S HA -0.170 4.271 4.470 -0.047 0.000 0.227 70 S C 1.882 176.439 174.600 -0.072 0.000 1.037 70 S CA 1.663 59.828 58.200 -0.059 0.000 1.024 70 S CB -0.577 62.580 63.200 -0.072 0.000 0.861 70 S HN 0.471 nan 8.310 nan 0.000 0.456 71 I N 1.208 121.762 120.570 -0.026 0.000 2.163 71 I HA -0.158 3.984 4.170 -0.047 0.000 0.240 71 I C 2.223 178.377 176.117 0.061 0.000 1.081 71 I CA 1.455 62.751 61.300 -0.006 0.000 1.353 71 I CB -0.514 37.530 38.000 0.074 0.000 1.054 71 I HN 0.239 nan 8.210 nan 0.000 0.407 72 D N 0.552 121.007 120.400 0.091 0.000 2.123 72 D HA -0.164 4.447 4.640 -0.047 0.000 0.196 72 D C 2.174 178.519 176.300 0.075 0.000 0.992 72 D CA 1.659 55.728 54.000 0.116 0.000 0.833 72 D CB -0.502 40.345 40.800 0.077 0.000 0.954 72 D HN 0.269 nan 8.370 nan 0.000 0.455 73 T N 1.357 115.919 114.554 0.013 0.000 2.622 73 T HA -0.199 4.123 4.350 -0.047 0.000 0.266 73 T C 1.851 176.517 174.700 -0.057 0.000 1.047 73 T CA 1.275 63.363 62.100 -0.020 0.000 1.159 73 T CB -0.293 68.548 68.868 -0.045 0.000 0.863 73 T HN 0.127 nan 8.240 nan 0.000 0.422 74 M N 0.202 119.720 119.600 -0.138 0.000 2.106 74 M HA -0.129 4.323 4.480 -0.047 0.000 0.259 74 M C 1.678 177.808 176.300 -0.283 0.000 1.068 74 M CA 1.936 57.074 55.300 -0.269 0.000 1.100 74 M CB -0.678 31.665 32.600 -0.430 0.000 1.351 74 M HN 0.249 nan 8.290 nan 0.000 0.404 75 F N 0.115 120.019 119.950 -0.077 0.000 2.558 75 F HA 0.083 4.581 4.527 -0.048 0.000 0.298 75 F C 2.479 178.261 175.800 -0.030 0.000 1.119 75 F CA 0.887 58.853 58.000 -0.056 0.000 1.451 75 F CB -0.952 38.043 39.000 -0.008 0.000 1.091 75 F HN 0.230 nan 8.300 nan 0.000 0.563 76 A N -0.405 122.492 122.820 0.129 0.000 1.872 76 A HA -0.160 4.132 4.320 -0.047 0.000 0.214 76 A C 2.205 179.808 177.584 0.031 0.000 1.187 76 A CA 1.485 53.569 52.037 0.078 0.000 0.614 76 A CB -0.728 18.302 19.000 0.049 0.000 0.826 76 A HN 0.344 nan 8.150 nan 0.000 0.442 77 E N -0.556 119.634 120.200 -0.018 0.000 2.038 77 E HA -0.228 4.094 4.350 -0.047 0.000 0.195 77 E C 1.930 178.487 176.600 -0.072 0.000 1.000 77 E CA 1.443 57.812 56.400 -0.051 0.000 0.803 77 E CB -0.230 29.417 29.700 -0.089 0.000 0.750 77 E HN 0.398 nan 8.360 nan 0.000 0.448 78 L N 0.644 121.801 121.223 -0.110 0.000 2.043 78 L HA -0.129 4.183 4.340 -0.047 0.000 0.212 78 L C 2.210 179.054 176.870 -0.043 0.000 1.075 78 L CA 2.426 57.165 54.840 -0.168 0.000 0.752 78 L CB -0.989 40.942 42.059 -0.213 0.000 0.891 78 L HN 0.239 nan 8.230 nan 0.000 0.432 79 G N -1.481 107.359 108.800 0.067 0.000 2.498 79 G HA2 -0.268 3.663 3.960 -0.047 0.000 0.219 79 G HA3 -0.268 3.663 3.960 -0.047 0.000 0.219 79 G C 1.637 176.596 174.900 0.097 0.000 1.119 79 G CA 0.821 45.998 45.100 0.128 0.000 0.766 79 G HN 0.383 nan 8.290 nan 0.000 0.552 80 K N -0.398 120.029 120.400 0.046 0.000 2.155 80 K HA 0.085 4.377 4.320 -0.047 0.000 0.203 80 K C 2.382 179.014 176.600 0.054 0.000 1.052 80 K CA 0.723 57.033 56.287 0.038 0.000 0.948 80 K CB 0.036 32.540 32.500 0.007 0.000 0.728 80 K HN 0.253 nan 8.250 nan 0.000 0.448 81 V N -1.333 118.601 119.914 0.032 0.000 2.672 81 V HA 0.023 4.115 4.120 -0.047 0.000 0.242 81 V C -0.167 176.131 176.094 0.339 0.000 1.059 81 V CA 0.508 62.855 62.300 0.077 0.000 1.081 81 V CB 0.052 31.790 31.823 -0.141 0.000 0.752 81 V HN 0.284 nan 8.190 nan 0.000 0.472 82 W N 1.310 122.622 121.300 0.020 0.000 2.485 82 W HA 0.473 5.105 4.660 -0.046 0.000 0.297 82 W C -2.262 174.319 176.519 0.104 0.000 0.999 82 W CA -2.930 54.449 57.345 0.056 0.000 1.512 82 W CB 0.187 29.653 29.460 0.009 0.000 1.322 82 W HN 0.125 nan 8.180 nan 0.000 0.419 83 P HA -0.088 nan 4.420 nan 0.000 0.225 83 P C 0.345 177.795 177.300 0.249 0.000 1.156 83 P CA 1.303 64.538 63.100 0.226 0.000 0.787 83 P CB 0.772 32.562 31.700 0.150 0.000 0.802 84 K N -0.118 120.446 120.400 0.274 0.000 2.498 84 K HA 0.523 4.815 4.320 -0.047 0.000 0.254 84 K C -0.377 176.417 176.600 0.323 0.000 0.933 84 K CA -0.761 55.665 56.287 0.232 0.000 0.806 84 K CB 1.986 34.535 32.500 0.081 0.000 1.301 84 K HN -0.048 nan 8.250 nan 0.000 0.432 85 F N -1.305 118.663 119.950 0.030 0.000 2.754 85 F HA 0.550 5.048 4.527 -0.047 0.000 0.320 85 F C -0.325 175.458 175.800 -0.029 0.000 1.156 85 F CA -1.037 56.934 58.000 -0.048 0.000 0.950 85 F CB 1.016 40.090 39.000 0.123 0.000 1.388 85 F HN 0.301 nan 8.300 nan 0.000 0.485 86 D N 0.200 120.544 120.400 -0.092 0.000 2.501 86 D HA 0.465 5.077 4.640 -0.047 0.000 0.226 86 D C 0.532 176.749 176.300 -0.138 0.000 1.198 86 D CA 0.649 54.552 54.000 -0.162 0.000 0.830 86 D CB 0.954 41.694 40.800 -0.099 0.000 1.014 86 D HN 1.086 nan 8.370 nan 0.000 0.496 87 G N 1.406 110.114 108.800 -0.153 0.000 2.347 87 G HA2 0.222 4.154 3.960 -0.047 0.000 0.341 87 G HA3 0.222 4.154 3.960 -0.047 0.000 0.341 87 G C -1.505 173.637 174.900 0.402 0.000 1.287 87 G CA -0.875 44.209 45.100 -0.027 0.000 0.984 87 G HN 0.150 nan 8.290 nan 0.000 0.526 88 F N -2.223 117.877 119.950 0.250 0.000 2.668 88 F HA 0.813 5.313 4.527 -0.045 0.000 0.309 88 F C -0.931 175.027 175.800 0.263 0.000 1.117 88 F CA -1.557 56.636 58.000 0.321 0.000 0.951 88 F CB 1.460 40.729 39.000 0.448 0.000 1.323 88 F HN 0.585 nan 8.300 nan 0.000 0.451 89 V N 2.266 122.469 119.914 0.481 0.000 2.384 89 V HA 0.282 4.374 4.120 -0.047 0.000 0.287 89 V C -0.729 175.646 176.094 0.468 0.000 1.020 89 V CA -0.461 62.039 62.300 0.332 0.000 0.850 89 V CB 1.096 33.028 31.823 0.181 0.000 0.987 89 V HN 0.942 nan 8.190 nan 0.000 0.436 90 H N 4.123 123.395 119.070 0.336 0.000 2.685 90 H HA 0.367 4.894 4.556 -0.048 0.000 0.286 90 H C -0.407 174.964 175.328 0.072 0.000 1.102 90 H CA -0.042 56.174 56.048 0.280 0.000 1.254 90 H CB 1.418 31.408 29.762 0.379 0.000 1.397 90 H HN 0.594 nan 8.280 nan 0.000 0.473 91 S N 7.061 122.655 115.700 -0.176 0.000 2.143 91 S HA 0.380 4.821 4.470 -0.047 0.000 0.188 91 S C -0.622 173.851 174.600 -0.212 0.000 1.431 91 S CA -0.560 57.555 58.200 -0.142 0.000 1.253 91 S CB -0.786 62.397 63.200 -0.028 0.000 1.137 91 S HN 0.596 nan 8.310 nan 0.000 0.457 92 I N 1.647 121.967 120.570 -0.417 0.000 2.533 92 I HA 0.692 4.833 4.170 -0.047 0.000 0.290 92 I C 0.231 176.281 176.117 -0.113 0.000 1.056 92 I CA -0.594 60.545 61.300 -0.268 0.000 1.057 92 I CB 2.301 40.096 38.000 -0.342 0.000 1.240 92 I HN 0.480 nan 8.210 nan 0.000 0.423 93 G N 5.032 113.833 108.800 0.002 0.000 2.733 93 G HA2 0.735 4.666 3.960 -0.047 0.000 0.297 93 G HA3 0.735 4.666 3.960 -0.047 0.000 0.297 93 G C -2.101 172.898 174.900 0.165 0.000 1.422 93 G CA -0.451 44.689 45.100 0.066 0.000 0.942 93 G HN 0.374 nan 8.290 nan 0.000 0.510 94 F N 0.851 120.780 119.950 -0.035 0.000 2.672 94 F HA 0.761 5.260 4.527 -0.048 0.000 0.311 94 F C -1.139 174.634 175.800 -0.045 0.000 1.113 94 F CA -0.411 57.569 58.000 -0.034 0.000 0.996 94 F CB 1.797 40.789 39.000 -0.013 0.000 1.286 94 F HN 1.111 nan 8.300 nan 0.000 0.441 95 A N 5.072 127.225 122.820 -1.112 0.000 2.547 95 A HA 0.788 5.080 4.320 -0.047 0.000 0.297 95 A C -3.139 173.726 177.584 -1.199 0.000 1.056 95 A CA -1.734 49.716 52.037 -0.979 0.000 0.688 95 A CB 1.510 20.228 19.000 -0.470 0.000 1.282 95 A HN 0.409 nan 8.150 nan 0.000 0.400 96 P HA 0.110 nan 4.420 nan 0.000 0.262 96 P C 1.328 178.489 177.300 -0.231 0.000 1.182 96 P CA 0.909 63.786 63.100 -0.371 0.000 0.761 96 P CB 0.767 32.395 31.700 -0.119 0.000 0.795 97 G N 3.391 112.119 108.800 -0.121 0.000 2.499 97 G HA2 -0.270 3.662 3.960 -0.047 0.000 0.221 97 G HA3 -0.270 3.662 3.960 -0.047 0.000 0.221 97 G C 1.022 175.895 174.900 -0.045 0.000 1.109 97 G CA 0.640 45.699 45.100 -0.069 0.000 0.749 97 G HN 0.602 nan 8.290 nan 0.000 0.568 98 D N 0.190 120.570 120.400 -0.034 0.000 2.144 98 D HA -0.146 4.466 4.640 -0.047 0.000 0.200 98 D C 1.802 178.093 176.300 -0.016 0.000 0.978 98 D CA 0.740 54.731 54.000 -0.014 0.000 0.833 98 D CB -0.361 40.437 40.800 -0.003 0.000 0.961 98 D HN 0.265 nan 8.370 nan 0.000 0.470 99 Q N 0.239 120.018 119.800 -0.036 0.000 2.437 99 Q HA 0.043 4.354 4.340 -0.047 0.000 0.210 99 Q C 1.844 177.841 176.000 -0.004 0.000 0.972 99 Q CA 0.412 56.206 55.803 -0.016 0.000 0.903 99 Q CB 0.063 28.775 28.738 -0.044 0.000 0.967 99 Q HN 0.499 nan 8.270 nan 0.000 0.486 100 L N 0.707 121.913 121.223 -0.029 0.000 2.848 100 L HA 0.267 4.579 4.340 -0.047 0.000 0.240 100 L C -0.225 176.657 176.870 0.019 0.000 1.232 100 L CA -0.276 54.555 54.840 -0.016 0.000 1.031 100 L CB 0.271 42.294 42.059 -0.059 0.000 1.338 100 L HN -0.112 nan 8.230 nan 0.000 0.509 101 D N 0.144 120.562 120.400 0.029 0.000 2.990 101 D HA 0.560 5.171 4.640 -0.047 0.000 0.227 101 D C 0.063 176.389 176.300 0.044 0.000 1.249 101 D CA 0.645 54.666 54.000 0.036 0.000 0.891 101 D CB 2.121 42.935 40.800 0.023 0.000 1.647 101 D HN 0.183 nan 8.370 nan 0.000 0.530 102 G N 3.025 111.857 108.800 0.053 0.000 2.698 102 G HA2 -0.088 3.844 3.960 -0.047 0.000 0.225 102 G HA3 -0.088 3.844 3.960 -0.047 0.000 0.225 102 G C -0.371 174.575 174.900 0.076 0.000 1.345 102 G CA -0.338 44.794 45.100 0.052 0.000 0.871 102 G HN 0.707 nan 8.290 nan 0.000 0.540 103 D N -0.142 120.296 120.400 0.064 0.000 2.581 103 D HA -0.013 4.599 4.640 -0.047 0.000 0.238 103 D C 1.381 177.738 176.300 0.096 0.000 1.145 103 D CA 0.575 54.622 54.000 0.079 0.000 0.866 103 D CB 0.287 41.112 40.800 0.042 0.000 1.151 103 D HN 0.583 nan 8.370 nan 0.000 0.500 104 Y N 4.788 125.110 120.300 0.037 0.000 2.128 104 Y HA -0.265 4.258 4.550 -0.046 0.000 0.284 104 Y C 1.839 177.763 175.900 0.039 0.000 1.154 104 Y CA 1.632 59.758 58.100 0.043 0.000 1.149 104 Y CB -0.486 38.009 38.460 0.058 0.000 0.976 104 Y HN 0.332 nan 8.280 nan 0.000 0.505 105 V N 1.211 120.955 119.914 -0.284 0.000 2.407 105 V HA -0.319 3.773 4.120 -0.047 0.000 0.248 105 V C 2.115 178.058 176.094 -0.251 0.000 1.055 105 V CA 2.177 64.253 62.300 -0.373 0.000 1.049 105 V CB -0.755 30.984 31.823 -0.139 0.000 0.662 105 V HN 0.450 nan 8.190 nan 0.000 0.455 106 N N 0.418 119.038 118.700 -0.133 0.000 2.216 106 N HA -0.034 4.678 4.740 -0.047 0.000 0.183 106 N C 1.843 177.303 175.510 -0.084 0.000 1.017 106 N CA 1.537 54.537 53.050 -0.084 0.000 0.861 106 N CB -0.415 38.050 38.487 -0.037 0.000 0.986 106 N HN 0.485 nan 8.380 nan 0.000 0.428 107 A N 0.774 123.546 122.820 -0.080 0.000 1.929 107 A HA 0.019 4.311 4.320 -0.047 0.000 0.216 107 A C 1.191 178.743 177.584 -0.054 0.000 1.176 107 A CA 0.254 52.268 52.037 -0.039 0.000 0.628 107 A CB -0.570 18.443 19.000 0.021 0.000 0.816 107 A HN 0.113 nan 8.150 nan 0.000 0.444 108 V N 1.763 121.595 119.914 -0.137 0.000 2.763 108 V HA 0.413 4.505 4.120 -0.047 0.000 0.306 108 V C 0.457 176.520 176.094 -0.051 0.000 1.059 108 V CA 0.975 63.222 62.300 -0.089 0.000 1.138 108 V CB 0.857 32.547 31.823 -0.222 0.000 0.940 108 V HN 0.747 nan 8.190 nan 0.000 0.489 109 T N 3.064 117.632 114.554 0.023 0.000 2.883 109 T HA 0.415 4.737 4.350 -0.047 0.000 0.296 109 T C 0.703 175.442 174.700 0.066 0.000 1.117 109 T CA -0.329 61.782 62.100 0.018 0.000 1.006 109 T CB 1.514 70.392 68.868 0.018 0.000 1.191 109 T HN 0.671 nan 8.240 nan 0.000 0.508 110 R N 0.149 120.663 120.500 0.023 0.000 2.120 110 R HA -0.072 4.239 4.340 -0.047 0.000 0.234 110 R C 1.763 178.135 176.300 0.119 0.000 1.123 110 R CA 1.495 57.614 56.100 0.031 0.000 0.975 110 R CB -0.104 30.183 30.300 -0.023 0.000 0.866 110 R HN 0.679 nan 8.270 nan 0.000 0.446 111 E N -0.618 119.638 120.200 0.093 0.000 2.086 111 E HA -0.022 4.299 4.350 -0.047 0.000 0.190 111 E C 1.897 178.572 176.600 0.125 0.000 0.975 111 E CA 1.147 57.608 56.400 0.101 0.000 0.813 111 E CB -0.303 29.439 29.700 0.070 0.000 0.768 111 E HN 0.552 nan 8.360 nan 0.000 0.457 112 G N 0.735 109.602 108.800 0.111 0.000 2.440 112 G HA2 -0.286 3.646 3.960 -0.047 0.000 0.218 112 G HA3 -0.286 3.646 3.960 -0.047 0.000 0.218 112 G C 1.522 176.508 174.900 0.144 0.000 1.154 112 G CA 0.694 45.847 45.100 0.088 0.000 0.767 112 G HN 0.280 nan 8.290 nan 0.000 0.552 113 F N 1.325 121.313 119.950 0.062 0.000 2.134 113 F HA 0.039 4.537 4.527 -0.047 0.000 0.299 113 F C 2.556 178.436 175.800 0.135 0.000 1.097 113 F CA 2.010 60.078 58.000 0.113 0.000 1.264 113 F CB -0.093 38.932 39.000 0.042 0.000 1.001 113 F HN 0.116 nan 8.300 nan 0.000 0.479 114 K N 0.501 121.076 120.400 0.291 0.000 2.026 114 K HA -0.159 4.132 4.320 -0.047 0.000 0.208 114 K C 2.135 178.808 176.600 0.121 0.000 1.048 114 K CA 2.084 58.483 56.287 0.187 0.000 0.929 114 K CB -0.342 32.257 32.500 0.165 0.000 0.713 114 K HN 0.373 nan 8.250 nan 0.000 0.439 115 I N 0.660 121.307 120.570 0.127 0.000 2.202 115 I HA -0.252 3.889 4.170 -0.047 0.000 0.242 115 I C 2.437 178.637 176.117 0.138 0.000 1.091 115 I CA 1.084 62.476 61.300 0.153 0.000 1.368 115 I CB -0.348 37.768 38.000 0.194 0.000 1.058 115 I HN 0.262 nan 8.210 nan 0.000 0.410 116 A N 0.466 123.310 122.820 0.041 0.000 1.873 116 A HA -0.304 3.988 4.320 -0.047 0.000 0.218 116 A C 2.103 179.651 177.584 -0.060 0.000 1.193 116 A CA 2.179 54.180 52.037 -0.060 0.000 0.629 116 A CB -1.165 17.748 19.000 -0.145 0.000 0.826 116 A HN 0.431 nan 8.150 nan 0.000 0.447 117 H N -0.895 118.071 119.070 -0.173 0.000 2.353 117 H HA -0.087 4.441 4.556 -0.047 0.000 0.300 117 H C 1.969 177.315 175.328 0.030 0.000 1.090 117 H CA 1.751 57.719 56.048 -0.133 0.000 1.327 117 H CB -0.251 29.343 29.762 -0.279 0.000 1.383 117 H HN 0.683 nan 8.280 nan 0.000 0.508 118 D N -0.112 120.398 120.400 0.183 0.000 2.084 118 D HA -0.122 4.489 4.640 -0.047 0.000 0.196 118 D C 1.916 178.362 176.300 0.244 0.000 0.985 118 D CA 1.104 55.228 54.000 0.208 0.000 0.826 118 D CB -0.022 40.865 40.800 0.145 0.000 0.978 118 D HN 0.123 nan 8.370 nan 0.000 0.456 119 I N 0.426 121.120 120.570 0.207 0.000 2.233 119 I HA -0.122 4.019 4.170 -0.047 0.000 0.243 119 I C 2.348 178.595 176.117 0.216 0.000 1.093 119 I CA 0.946 62.374 61.300 0.215 0.000 1.380 119 I CB -1.340 36.809 38.000 0.247 0.000 1.067 119 I HN 0.023 nan 8.210 nan 0.000 0.413 120 S N -0.160 115.632 115.700 0.154 0.000 2.453 120 S HA -0.072 4.369 4.470 -0.047 0.000 0.231 120 S C 2.033 176.722 174.600 0.149 0.000 1.005 120 S CA 1.327 59.602 58.200 0.124 0.000 0.949 120 S CB 0.101 63.302 63.200 0.001 0.000 0.774 120 S HN 0.514 nan 8.310 nan 0.000 0.510 121 S N -0.623 115.160 115.700 0.138 0.000 3.056 121 S HA 0.144 4.585 4.470 -0.047 0.000 0.255 121 S C 1.487 176.193 174.600 0.177 0.000 1.079 121 S CA -0.327 57.954 58.200 0.136 0.000 0.810 121 S CB -0.663 62.589 63.200 0.087 0.000 0.810 121 S HN 0.413 nan 8.310 nan 0.000 0.477 122 Y N 3.503 123.875 120.300 0.120 0.000 2.181 122 Y HA -0.093 4.429 4.550 -0.046 0.000 0.288 122 Y C 2.537 178.513 175.900 0.127 0.000 1.146 122 Y CA 2.244 60.410 58.100 0.111 0.000 1.164 122 Y CB -0.745 37.773 38.460 0.095 0.000 0.982 122 Y HN 0.485 nan 8.280 nan 0.000 0.515 123 S N -0.133 115.628 115.700 0.100 0.000 2.407 123 S HA -0.300 4.141 4.470 -0.047 0.000 0.235 123 S C 1.962 176.575 174.600 0.022 0.000 1.036 123 S CA 1.380 59.640 58.200 0.099 0.000 1.013 123 S CB -1.489 61.897 63.200 0.310 0.000 0.820 123 S HN 0.499 nan 8.310 nan 0.000 0.476 124 F N 2.180 121.933 119.950 -0.328 0.000 2.075 124 F HA 0.001 4.499 4.527 -0.049 0.000 0.297 124 F C 2.526 178.220 175.800 -0.176 0.000 1.113 124 F CA 1.211 58.931 58.000 -0.465 0.000 1.218 124 F CB -1.000 37.635 39.000 -0.609 0.000 0.984 124 F HN 0.171 nan 8.300 nan 0.000 0.472 125 V N 0.333 120.072 119.914 -0.292 0.000 2.667 125 V HA -0.098 3.993 4.120 -0.047 0.000 0.252 125 V C 2.382 178.256 176.094 -0.367 0.000 1.065 125 V CA 1.547 63.626 62.300 -0.367 0.000 1.083 125 V CB -0.845 30.817 31.823 -0.269 0.000 0.692 125 V HN 0.441 nan 8.190 nan 0.000 0.468 126 A N -0.286 122.216 122.820 -0.530 0.000 1.877 126 A HA -0.220 4.072 4.320 -0.047 0.000 0.216 126 A C 2.207 179.732 177.584 -0.098 0.000 1.186 126 A CA 2.279 54.112 52.037 -0.340 0.000 0.620 126 A CB -0.488 18.325 19.000 -0.313 0.000 0.822 126 A HN 0.536 nan 8.150 nan 0.000 0.443 127 M N -0.567 119.004 119.600 -0.048 0.000 2.086 127 M HA -0.170 4.282 4.480 -0.047 0.000 0.261 127 M C 2.554 178.832 176.300 -0.036 0.000 1.067 127 M CA 1.553 56.864 55.300 0.019 0.000 1.116 127 M CB -0.495 32.031 32.600 -0.124 0.000 1.348 127 M HN 0.490 nan 8.290 nan 0.000 0.407 128 A N 0.131 122.964 122.820 0.021 0.000 1.933 128 A HA -0.180 4.112 4.320 -0.047 0.000 0.218 128 A C 2.158 179.685 177.584 -0.094 0.000 1.175 128 A CA 1.716 53.763 52.037 0.017 0.000 0.628 128 A CB -0.607 18.304 19.000 -0.148 0.000 0.814 128 A HN 0.413 nan 8.150 nan 0.000 0.444 129 K N -0.441 119.896 120.400 -0.104 0.000 2.032 129 K HA -0.131 4.161 4.320 -0.047 0.000 0.209 129 K C 2.114 178.661 176.600 -0.087 0.000 1.048 129 K CA 1.259 57.498 56.287 -0.081 0.000 0.927 129 K CB -0.275 32.194 32.500 -0.052 0.000 0.712 129 K HN 0.420 nan 8.250 nan 0.000 0.441 130 A N 0.333 123.094 122.820 -0.098 0.000 2.066 130 A HA -0.122 4.170 4.320 -0.047 0.000 0.218 130 A C 2.083 179.472 177.584 -0.325 0.000 1.157 130 A CA 1.389 53.357 52.037 -0.114 0.000 0.670 130 A CB -0.496 18.541 19.000 0.061 0.000 0.804 130 A HN 0.666 nan 8.150 nan 0.000 0.453 131 C N -2.807 116.182 119.300 -0.519 0.000 3.125 131 C HA 0.515 4.947 4.460 -0.047 0.000 0.284 131 C C 1.977 176.821 174.990 -0.242 0.000 1.386 131 C CA -0.195 58.504 59.018 -0.532 0.000 1.763 131 C CB -1.282 25.892 27.740 -0.943 0.000 2.377 131 C HN 0.606 nan 8.230 nan 0.000 0.620 132 R N 2.833 123.225 120.500 -0.180 0.000 2.113 132 R HA -0.183 4.128 4.340 -0.047 0.000 0.244 132 R C 2.252 178.486 176.300 -0.110 0.000 1.142 132 R CA 2.570 58.591 56.100 -0.132 0.000 0.953 132 R CB -0.210 30.031 30.300 -0.099 0.000 0.860 132 R HN 0.742 nan 8.270 nan 0.000 0.438 133 S N -0.684 114.969 115.700 -0.078 0.000 2.522 133 S HA -0.042 4.399 4.470 -0.047 0.000 0.227 133 S C 1.686 176.267 174.600 -0.031 0.000 0.986 133 S CA 0.708 58.880 58.200 -0.048 0.000 0.929 133 S CB 0.041 63.227 63.200 -0.024 0.000 0.769 133 S HN 0.349 nan 8.310 nan 0.000 0.529 134 M N 0.761 120.344 119.600 -0.028 0.000 2.495 134 M HA 0.349 4.801 4.480 -0.047 0.000 0.237 134 M C -0.256 175.983 176.300 -0.101 0.000 1.131 134 M CA 0.211 55.539 55.300 0.046 0.000 1.032 134 M CB -0.104 32.646 32.600 0.251 0.000 1.513 134 M HN 0.213 nan 8.290 nan 0.000 0.488 135 L N 1.372 122.463 121.223 -0.220 0.000 2.312 135 L HA 0.275 4.587 4.340 -0.047 0.000 0.281 135 L C 0.174 176.924 176.870 -0.201 0.000 1.070 135 L CA -0.600 54.033 54.840 -0.344 0.000 0.805 135 L CB 0.521 42.379 42.059 -0.335 0.000 1.174 135 L HN 0.128 nan 8.230 nan 0.000 0.434 136 N N 3.133 121.716 118.700 -0.196 0.000 2.513 136 N HA 0.298 5.010 4.740 -0.047 0.000 0.274 136 N C -2.414 173.025 175.510 -0.119 0.000 1.189 136 N CA -1.387 51.589 53.050 -0.124 0.000 0.975 136 N CB 0.730 39.153 38.487 -0.106 0.000 1.157 136 N HN 0.265 nan 8.380 nan 0.000 0.465 137 P HA 0.044 nan 4.420 nan 0.000 0.266 137 P C 0.700 177.948 177.300 -0.086 0.000 1.195 137 P CA 0.517 63.568 63.100 -0.082 0.000 0.768 137 P CB 0.283 31.946 31.700 -0.063 0.000 0.838 138 G N 1.316 110.062 108.800 -0.090 0.000 2.143 138 G HA2 -0.226 3.706 3.960 -0.047 0.000 0.249 138 G HA3 -0.226 3.706 3.960 -0.047 0.000 0.249 138 G C 0.352 175.188 174.900 -0.106 0.000 0.981 138 G CA 0.069 45.115 45.100 -0.089 0.000 0.665 138 G HN 0.590 nan 8.290 nan 0.000 0.528 139 S N -0.171 115.451 115.700 -0.130 0.000 2.600 139 S HA 0.707 5.149 4.470 -0.047 0.000 0.265 139 S C 0.502 175.013 174.600 -0.149 0.000 1.325 139 S CA 0.458 58.566 58.200 -0.155 0.000 1.002 139 S CB 1.650 64.719 63.200 -0.218 0.000 0.921 139 S HN 1.757 nan 8.310 nan 0.000 0.554 140 A N 1.563 124.292 122.820 -0.150 0.000 2.427 140 A HA 0.704 4.996 4.320 -0.047 0.000 0.298 140 A C -1.083 176.389 177.584 -0.187 0.000 1.036 140 A CA -0.724 51.225 52.037 -0.146 0.000 0.701 140 A CB 0.762 19.694 19.000 -0.114 0.000 1.250 140 A HN 0.690 nan 8.150 nan 0.000 0.412 141 L N 1.910 123.000 121.223 -0.221 0.000 2.334 141 L HA 0.815 5.127 4.340 -0.047 0.000 0.273 141 L C -0.826 176.020 176.870 -0.040 0.000 1.013 141 L CA -0.980 53.666 54.840 -0.322 0.000 0.816 141 L CB 1.778 43.513 42.059 -0.540 0.000 1.278 141 L HN 0.689 nan 8.230 nan 0.000 0.431 142 L N 1.285 122.530 121.223 0.037 0.000 2.455 142 L HA 0.689 5.001 4.340 -0.047 0.000 0.264 142 L C -0.549 176.299 176.870 -0.036 0.000 0.968 142 L CA 0.262 55.130 54.840 0.047 0.000 0.827 142 L CB 2.380 44.453 42.059 0.023 0.000 1.317 142 L HN 0.641 nan 8.230 nan 0.000 0.407 143 T N 3.387 117.783 114.554 -0.263 0.000 2.910 143 T HA 0.762 5.083 4.350 -0.047 0.000 0.287 143 T C -1.416 173.194 174.700 -0.150 0.000 1.050 143 T CA -0.476 61.409 62.100 -0.359 0.000 1.011 143 T CB 1.091 69.373 68.868 -0.976 0.000 1.195 143 T HN 0.546 nan 8.240 nan 0.000 0.540 144 L N 2.025 123.198 121.223 -0.084 0.000 2.341 144 L HA 0.705 5.017 4.340 -0.047 0.000 0.278 144 L C 0.038 176.903 176.870 -0.009 0.000 1.005 144 L CA -0.117 54.703 54.840 -0.033 0.000 0.818 144 L CB 2.007 44.060 42.059 -0.010 0.000 1.259 144 L HN 0.632 nan 8.230 nan 0.000 0.418 145 S N 1.731 117.435 115.700 0.008 0.000 2.810 145 S HA 0.752 5.193 4.470 -0.047 0.000 0.315 145 S C -1.858 172.824 174.600 0.137 0.000 1.138 145 S CA -0.341 57.892 58.200 0.055 0.000 0.889 145 S CB 1.308 64.510 63.200 0.004 0.000 1.236 145 S HN 0.421 nan 8.310 nan 0.000 0.548 146 Y N 0.438 120.720 120.300 -0.030 0.000 2.581 146 Y HA 0.411 4.932 4.550 -0.048 0.000 0.337 146 Y C 0.177 176.028 175.900 -0.081 0.000 1.108 146 Y CA -0.820 57.231 58.100 -0.082 0.000 1.033 146 Y CB 0.904 39.277 38.460 -0.145 0.000 1.318 146 Y HN 0.524 nan 8.280 nan 0.000 0.459 147 L N 3.805 124.587 121.223 -0.736 0.000 2.137 147 L HA -0.040 4.272 4.340 -0.047 0.000 0.213 147 L C 2.072 178.702 176.870 -0.401 0.000 1.085 147 L CA 2.707 57.260 54.840 -0.478 0.000 0.760 147 L CB -1.037 40.718 42.059 -0.507 0.000 0.893 147 L HN 1.046 nan 8.230 nan 0.000 0.434 148 G N -1.301 107.109 108.800 -0.650 0.000 2.532 148 G HA2 -0.308 3.623 3.960 -0.047 0.000 0.222 148 G HA3 -0.308 3.623 3.960 -0.047 0.000 0.222 148 G C 1.566 176.500 174.900 0.058 0.000 1.102 148 G CA 0.854 45.807 45.100 -0.246 0.000 0.742 148 G HN 0.645 nan 8.290 nan 0.000 0.577 149 A N 0.154 123.008 122.820 0.057 0.000 2.014 149 A HA 0.124 4.415 4.320 -0.047 0.000 0.218 149 A C 2.125 179.738 177.584 0.049 0.000 1.163 149 A CA 1.656 53.744 52.037 0.085 0.000 0.652 149 A CB -0.102 18.944 19.000 0.076 0.000 0.808 149 A HN 0.475 nan 8.150 nan 0.000 0.449 150 E N -1.124 119.087 120.200 0.019 0.000 2.290 150 E HA 0.085 4.407 4.350 -0.047 0.000 0.197 150 E C 0.155 176.761 176.600 0.011 0.000 0.948 150 E CA 0.071 56.486 56.400 0.026 0.000 0.895 150 E CB 0.346 30.069 29.700 0.038 0.000 0.865 150 E HN 0.355 nan 8.360 nan 0.000 0.486 151 R N 0.311 120.806 120.500 -0.009 0.000 2.854 151 R HA 0.615 4.926 4.340 -0.047 0.000 0.271 151 R C -0.833 175.466 176.300 -0.001 0.000 0.994 151 R CA -0.823 55.273 56.100 -0.007 0.000 0.945 151 R CB 1.531 31.822 30.300 -0.015 0.000 1.194 151 R HN -0.067 nan 8.270 nan 0.000 0.476 152 A N 2.640 125.465 122.820 0.009 0.000 2.354 152 A HA 0.481 4.773 4.320 -0.047 0.000 0.281 152 A C -0.001 177.600 177.584 0.029 0.000 1.174 152 A CA -0.248 51.797 52.037 0.015 0.000 0.828 152 A CB -0.050 18.958 19.000 0.012 0.000 1.099 152 A HN 0.594 nan 8.150 nan 0.000 0.516 153 I N 4.214 124.816 120.570 0.054 0.000 2.436 153 I HA 0.290 4.432 4.170 -0.047 0.000 0.289 153 I C -2.239 173.944 176.117 0.110 0.000 1.010 153 I CA -2.290 59.052 61.300 0.069 0.000 1.098 153 I CB 2.288 40.313 38.000 0.042 0.000 1.266 153 I HN 0.438 nan 8.210 nan 0.000 0.434 154 P HA 0.032 nan 4.420 nan 0.000 0.263 154 P C -0.004 177.369 177.300 0.123 0.000 1.175 154 P CA 0.540 63.695 63.100 0.092 0.000 0.761 154 P CB 0.244 31.981 31.700 0.063 0.000 0.794 155 N N 0.192 118.968 118.700 0.126 0.000 2.927 155 N HA -0.298 4.413 4.740 -0.047 0.000 0.215 155 N C 0.905 176.510 175.510 0.158 0.000 0.868 155 N CA 1.527 54.652 53.050 0.125 0.000 1.075 155 N CB -1.946 36.601 38.487 0.100 0.000 0.989 155 N HN 0.486 nan 8.380 nan 0.000 0.609 156 Y N 2.453 122.783 120.300 0.050 0.000 2.293 156 Y HA -0.149 4.373 4.550 -0.047 0.000 0.291 156 Y C 1.474 177.385 175.900 0.019 0.000 1.137 156 Y CA 2.041 60.167 58.100 0.044 0.000 1.202 156 Y CB -0.027 38.494 38.460 0.103 0.000 0.990 156 Y HN 0.158 nan 8.280 nan 0.000 0.537 157 N N -0.727 118.019 118.700 0.076 0.000 1.150 157 N HA -0.369 4.343 4.740 -0.047 0.000 0.130 157 N C 1.298 176.720 175.510 -0.146 0.000 0.650 157 N CA 1.986 55.026 53.050 -0.016 0.000 0.910 157 N CB -1.533 37.074 38.487 0.200 0.000 1.255 157 N HN 0.263 nan 8.380 nan 0.000 0.537 158 V N 1.012 120.941 119.914 0.025 0.000 2.720 158 V HA -0.159 3.933 4.120 -0.047 0.000 0.256 158 V C 2.355 178.335 176.094 -0.191 0.000 1.082 158 V CA 1.754 64.074 62.300 0.033 0.000 1.101 158 V CB -0.371 31.570 31.823 0.198 0.000 0.693 158 V HN 0.351 nan 8.190 nan 0.000 0.479 159 M N -0.057 119.296 119.600 -0.411 0.000 2.159 159 M HA -0.069 4.383 4.480 -0.047 0.000 0.263 159 M C 2.244 178.298 176.300 -0.411 0.000 1.063 159 M CA 1.823 56.751 55.300 -0.621 0.000 1.110 159 M CB -1.810 30.060 32.600 -1.216 0.000 1.374 159 M HN 0.460 nan 8.290 nan 0.000 0.411 160 G N 0.212 108.872 108.800 -0.234 0.000 2.476 160 G HA2 -0.226 3.706 3.960 -0.047 0.000 0.218 160 G HA3 -0.226 3.706 3.960 -0.047 0.000 0.218 160 G C 1.458 176.381 174.900 0.038 0.000 1.164 160 G CA 0.821 46.039 45.100 0.196 0.000 0.768 160 G HN 0.372 nan 8.290 nan 0.000 0.560 161 L N 1.223 122.418 121.223 -0.047 0.000 2.083 161 L HA 0.094 4.405 4.340 -0.047 0.000 0.209 161 L C 3.293 180.040 176.870 -0.205 0.000 1.083 161 L CA 1.687 56.526 54.840 -0.002 0.000 0.752 161 L CB -0.671 41.493 42.059 0.175 0.000 0.899 161 L HN 0.281 nan 8.230 nan 0.000 0.433 162 A N -0.831 121.689 122.820 -0.500 0.000 1.877 162 A HA -0.188 4.104 4.320 -0.047 0.000 0.216 162 A C 2.311 179.745 177.584 -0.251 0.000 1.186 162 A CA 1.460 53.071 52.037 -0.710 0.000 0.620 162 A CB -0.362 18.293 19.000 -0.575 0.000 0.822 162 A HN 0.190 nan 8.150 nan 0.000 0.443 163 K N 0.101 120.448 120.400 -0.088 0.000 2.057 163 K HA -0.045 4.247 4.320 -0.047 0.000 0.207 163 K C 2.204 178.826 176.600 0.037 0.000 1.049 163 K CA 1.428 57.736 56.287 0.036 0.000 0.931 163 K CB -1.036 31.569 32.500 0.175 0.000 0.714 163 K HN 0.465 nan 8.250 nan 0.000 0.440 164 A N 0.644 123.487 122.820 0.039 0.000 1.933 164 A HA -0.171 4.120 4.320 -0.047 0.000 0.218 164 A C 2.454 180.083 177.584 0.075 0.000 1.175 164 A CA 2.250 54.325 52.037 0.064 0.000 0.628 164 A CB -0.732 18.314 19.000 0.077 0.000 0.814 164 A HN 0.329 nan 8.150 nan 0.000 0.444 165 S N -0.779 114.956 115.700 0.059 0.000 2.368 165 S HA -0.091 4.351 4.470 -0.047 0.000 0.225 165 S C 1.928 176.586 174.600 0.098 0.000 1.030 165 S CA 1.262 59.519 58.200 0.096 0.000 0.999 165 S CB -0.424 62.842 63.200 0.111 0.000 0.844 165 S HN 0.510 nan 8.310 nan 0.000 0.459 166 L N 1.092 122.352 121.223 0.062 0.000 1.994 166 L HA -0.101 4.210 4.340 -0.047 0.000 0.208 166 L C 2.447 179.373 176.870 0.093 0.000 1.071 166 L CA 1.942 56.825 54.840 0.072 0.000 0.745 166 L CB -0.607 41.464 42.059 0.020 0.000 0.892 166 L HN 0.463 nan 8.230 nan 0.000 0.431 167 E N -0.423 119.820 120.200 0.072 0.000 2.204 167 E HA -0.190 4.132 4.350 -0.047 0.000 0.195 167 E C 2.046 178.715 176.600 0.115 0.000 0.990 167 E CA 0.966 57.409 56.400 0.072 0.000 0.821 167 E CB -0.036 29.695 29.700 0.051 0.000 0.750 167 E HN 0.573 nan 8.360 nan 0.000 0.477 168 A N 1.547 124.454 122.820 0.146 0.000 1.929 168 A HA -0.164 4.128 4.320 -0.047 0.000 0.216 168 A C 1.970 179.736 177.584 0.304 0.000 1.176 168 A CA 1.053 53.225 52.037 0.225 0.000 0.628 168 A CB -0.347 18.791 19.000 0.230 0.000 0.816 168 A HN 0.107 nan 8.150 nan 0.000 0.444 169 N N 0.582 119.421 118.700 0.233 0.000 2.069 169 N HA -0.145 4.566 4.740 -0.047 0.000 0.191 169 N C 1.675 177.334 175.510 0.248 0.000 1.031 169 N CA 1.745 54.938 53.050 0.239 0.000 0.852 169 N CB -0.499 38.131 38.487 0.238 0.000 1.018 169 N HN 0.181 nan 8.380 nan 0.000 0.423 170 V N 1.599 121.663 119.914 0.251 0.000 2.231 170 V HA -0.285 3.807 4.120 -0.047 0.000 0.248 170 V C 2.449 178.615 176.094 0.120 0.000 1.054 170 V CA 1.955 64.388 62.300 0.222 0.000 1.015 170 V CB -0.472 31.445 31.823 0.156 0.000 0.638 170 V HN 0.375 nan 8.190 nan 0.000 0.444 171 R N -1.411 119.145 120.500 0.092 0.000 2.091 171 R HA -0.185 4.126 4.340 -0.047 0.000 0.238 171 R C 2.300 178.544 176.300 -0.094 0.000 1.136 171 R CA 2.059 58.147 56.100 -0.019 0.000 0.959 171 R CB -0.544 29.717 30.300 -0.065 0.000 0.856 171 R HN 0.532 nan 8.270 nan 0.000 0.437 172 Y N 0.411 120.726 120.300 0.025 0.000 2.293 172 Y HA -0.110 4.413 4.550 -0.046 0.000 0.291 172 Y C 2.399 178.290 175.900 -0.015 0.000 1.137 172 Y CA 1.290 59.396 58.100 0.011 0.000 1.202 172 Y CB -0.101 38.373 38.460 0.023 0.000 0.990 172 Y HN -0.007 nan 8.280 nan 0.000 0.537 173 M N -1.094 118.565 119.600 0.099 0.000 2.156 173 M HA -0.142 4.310 4.480 -0.047 0.000 0.264 173 M C 2.544 178.819 176.300 -0.042 0.000 1.067 173 M CA 1.495 56.789 55.300 -0.011 0.000 1.131 173 M CB -0.400 32.135 32.600 -0.108 0.000 1.368 173 M HN 0.261 nan 8.290 nan 0.000 0.416 174 A N 0.552 123.352 122.820 -0.033 0.000 1.908 174 A HA -0.229 4.063 4.320 -0.047 0.000 0.218 174 A C 1.935 179.483 177.584 -0.059 0.000 1.181 174 A CA 2.159 54.165 52.037 -0.050 0.000 0.627 174 A CB -1.228 17.747 19.000 -0.041 0.000 0.818 174 A HN 0.634 nan 8.150 nan 0.000 0.445 175 N N -0.245 118.414 118.700 -0.068 0.000 2.142 175 N HA -0.107 4.605 4.740 -0.047 0.000 0.186 175 N C 1.912 177.396 175.510 -0.044 0.000 1.023 175 N CA 1.173 54.179 53.050 -0.073 0.000 0.852 175 N CB -0.147 38.267 38.487 -0.122 0.000 0.998 175 N HN 0.423 nan 8.380 nan 0.000 0.424 176 A N 0.723 123.528 122.820 -0.024 0.000 1.930 176 A HA 0.018 4.309 4.320 -0.047 0.000 0.215 176 A C 1.984 179.546 177.584 -0.038 0.000 1.176 176 A CA 0.841 52.869 52.037 -0.015 0.000 0.632 176 A CB -0.168 18.837 19.000 0.008 0.000 0.819 176 A HN 0.304 nan 8.150 nan 0.000 0.445 177 M N -0.711 118.855 119.600 -0.056 0.000 2.502 177 M HA 0.107 4.558 4.480 -0.047 0.000 0.243 177 M C 2.023 178.279 176.300 -0.073 0.000 1.130 177 M CA 0.569 55.825 55.300 -0.073 0.000 1.055 177 M CB 0.091 32.630 32.600 -0.101 0.000 1.457 177 M HN 0.452 nan 8.290 nan 0.000 0.488 178 G N 2.057 110.819 108.800 -0.064 0.000 2.418 178 G HA2 -0.140 3.792 3.960 -0.047 0.000 0.217 178 G HA3 -0.140 3.792 3.960 -0.047 0.000 0.217 178 G C -1.051 173.815 174.900 -0.056 0.000 1.158 178 G CA 0.554 45.617 45.100 -0.062 0.000 0.771 178 G HN 0.338 nan 8.290 nan 0.000 0.545 179 P HA 0.035 nan 4.420 nan 0.000 0.228 179 P C 0.930 178.204 177.300 -0.045 0.000 1.151 179 P CA 0.897 63.972 63.100 -0.042 0.000 0.770 179 P CB 0.147 31.826 31.700 -0.034 0.000 0.786 180 E N -1.630 118.538 120.200 -0.054 0.000 2.476 180 E HA 0.303 4.625 4.350 -0.047 0.000 0.196 180 E C 1.064 177.623 176.600 -0.068 0.000 1.029 180 E CA 0.239 56.604 56.400 -0.058 0.000 0.896 180 E CB -0.297 29.364 29.700 -0.064 0.000 1.012 180 E HN 0.061 nan 8.360 nan 0.000 0.475 181 G N 0.723 109.483 108.800 -0.068 0.000 2.137 181 G HA2 -0.251 3.681 3.960 -0.047 0.000 0.237 181 G HA3 -0.251 3.681 3.960 -0.047 0.000 0.237 181 G C 0.056 174.900 174.900 -0.092 0.000 1.002 181 G CA 0.080 45.136 45.100 -0.074 0.000 0.702 181 G HN 0.169 nan 8.290 nan 0.000 0.515 182 V N 0.711 120.565 119.914 -0.099 0.000 2.435 182 V HA 0.623 4.715 4.120 -0.047 0.000 0.290 182 V C 0.718 176.744 176.094 -0.112 0.000 1.030 182 V CA -0.736 61.491 62.300 -0.121 0.000 0.881 182 V CB 1.535 33.272 31.823 -0.143 0.000 0.983 182 V HN 0.384 nan 8.190 nan 0.000 0.445 183 R N 2.902 123.331 120.500 -0.118 0.000 2.604 183 R HA 0.823 5.134 4.340 -0.047 0.000 0.287 183 R C -1.489 174.750 176.300 -0.102 0.000 0.970 183 R CA -0.687 55.352 56.100 -0.102 0.000 0.946 183 R CB 2.245 32.485 30.300 -0.100 0.000 1.127 183 R HN 0.515 nan 8.270 nan 0.000 0.473 184 V N 3.226 123.101 119.914 -0.065 0.000 2.524 184 V HA 0.405 4.496 4.120 -0.047 0.000 0.297 184 V C -0.595 175.515 176.094 0.026 0.000 1.035 184 V CA -0.915 61.375 62.300 -0.016 0.000 0.867 184 V CB 1.591 33.401 31.823 -0.022 0.000 1.004 184 V HN 0.798 nan 8.190 nan 0.000 0.426 185 N N 1.999 120.726 118.700 0.046 0.000 2.697 185 N HA 0.903 5.615 4.740 -0.047 0.000 0.272 185 N C -0.731 174.790 175.510 0.017 0.000 1.381 185 N CA -0.430 52.635 53.050 0.026 0.000 0.797 185 N CB 2.761 41.246 38.487 -0.003 0.000 1.523 185 N HN 0.783 nan 8.380 nan 0.000 0.518 186 A N 0.186 122.998 122.820 -0.012 0.000 2.527 186 A HA 0.787 5.078 4.320 -0.047 0.000 0.293 186 A C -1.266 176.292 177.584 -0.043 0.000 1.117 186 A CA -0.519 51.488 52.037 -0.049 0.000 0.723 186 A CB 1.266 20.226 19.000 -0.068 0.000 1.313 186 A HN 0.541 nan 8.150 nan 0.000 0.411 187 I N 0.981 121.523 120.570 -0.046 0.000 2.436 187 I HA 0.361 4.503 4.170 -0.047 0.000 0.289 187 I C 0.141 176.222 176.117 -0.061 0.000 1.010 187 I CA -0.378 60.897 61.300 -0.041 0.000 1.098 187 I CB 2.191 40.191 38.000 0.001 0.000 1.266 187 I HN 0.541 nan 8.210 nan 0.000 0.434 188 S N 6.012 121.637 115.700 -0.125 0.000 2.434 188 S HA 0.650 5.091 4.470 -0.047 0.000 0.318 188 S C -0.111 174.481 174.600 -0.015 0.000 1.062 188 S CA -0.537 57.596 58.200 -0.113 0.000 1.116 188 S CB 0.312 63.313 63.200 -0.332 0.000 0.977 188 S HN 0.633 nan 8.310 nan 0.000 0.480 189 A N 4.147 127.001 122.820 0.058 0.000 2.316 189 A HA 0.740 5.031 4.320 -0.047 0.000 0.284 189 A C 0.914 178.580 177.584 0.137 0.000 1.115 189 A CA -0.236 51.849 52.037 0.081 0.000 0.812 189 A CB 0.246 19.282 19.000 0.059 0.000 1.064 189 A HN 0.937 nan 8.150 nan 0.000 0.489 190 G N 0.919 109.773 108.800 0.090 0.000 2.653 190 G HA2 0.502 4.434 3.960 -0.047 0.000 0.265 190 G HA3 0.502 4.434 3.960 -0.047 0.000 0.265 190 G C -2.445 172.498 174.900 0.071 0.000 1.237 190 G CA -1.051 44.086 45.100 0.061 0.000 0.946 190 G HN 0.607 nan 8.290 nan 0.000 0.522 191 P HA 0.293 nan 4.420 nan 0.000 0.275 191 P C -0.486 176.796 177.300 -0.030 0.000 1.227 191 P CA 0.020 63.110 63.100 -0.015 0.000 0.781 191 P CB 1.299 32.976 31.700 -0.038 0.000 0.906 192 I N 3.024 123.575 120.570 -0.031 0.000 2.404 192 I HA 0.299 4.441 4.170 -0.047 0.000 0.293 192 I C 2.053 178.160 176.117 -0.017 0.000 0.992 192 I CA -0.845 60.444 61.300 -0.018 0.000 1.149 192 I CB 2.161 40.155 38.000 -0.009 0.000 1.315 192 I HN 0.392 nan 8.210 nan 0.000 0.446 193 R N 3.387 123.882 120.500 -0.010 0.000 2.103 193 R HA -0.183 4.128 4.340 -0.047 0.000 0.242 193 R C 1.793 178.090 176.300 -0.006 0.000 1.142 193 R CA 2.698 58.794 56.100 -0.007 0.000 0.960 193 R CB -0.250 30.049 30.300 -0.001 0.000 0.858 193 R HN 0.828 nan 8.270 nan 0.000 0.439 194 T N -0.719 113.834 114.554 -0.003 0.000 2.851 194 T HA 0.047 4.368 4.350 -0.047 0.000 0.262 194 T C 1.236 175.932 174.700 -0.007 0.000 1.043 194 T CA 0.741 62.839 62.100 -0.002 0.000 1.140 194 T CB -0.382 68.487 68.868 0.003 0.000 0.872 194 T HN 0.372 nan 8.240 nan 0.000 0.446 207 L N 2.592 123.848 121.223 0.056 0.000 2.127 207 L HA 0.084 4.396 4.340 -0.047 0.000 0.211 207 L C 2.868 179.761 176.870 0.038 0.000 1.089 207 L CA 2.460 57.315 54.840 0.026 0.000 0.757 207 L CB -1.545 40.515 42.059 0.001 0.000 0.899 207 L HN 0.607 nan 8.230 nan 0.000 0.434 208 A N -1.611 121.244 122.820 0.059 0.000 2.121 208 A HA -0.217 4.075 4.320 -0.047 0.000 0.218 208 A C 2.298 179.936 177.584 0.089 0.000 1.154 208 A CA 1.350 53.421 52.037 0.057 0.000 0.679 208 A CB -0.869 18.163 19.000 0.053 0.000 0.795 208 A HN 0.636 nan 8.150 nan 0.000 0.458 209 H N -1.067 118.023 119.070 0.035 0.000 2.294 209 H HA -0.127 4.401 4.556 -0.046 0.000 0.306 209 H C 2.096 177.485 175.328 0.102 0.000 1.065 209 H CA 1.882 57.969 56.048 0.065 0.000 1.343 209 H CB -0.305 29.497 29.762 0.067 0.000 1.396 209 H HN 0.415 nan 8.280 nan 0.000 0.506 210 C N 1.578 120.805 119.300 -0.122 0.000 2.398 210 C HA -0.125 4.306 4.460 -0.047 0.000 0.276 210 C C 2.751 177.711 174.990 -0.051 0.000 1.222 210 C CA 1.443 60.354 59.018 -0.178 0.000 1.746 210 C CB -0.819 26.780 27.740 -0.234 0.000 2.039 210 C HN 0.684 nan 8.230 nan 0.000 0.470 211 E N 0.657 120.841 120.200 -0.027 0.000 2.077 211 E HA -0.160 4.162 4.350 -0.047 0.000 0.193 211 E C 2.383 178.984 176.600 0.002 0.000 0.989 211 E CA 1.302 57.701 56.400 -0.002 0.000 0.800 211 E CB -0.330 29.372 29.700 0.004 0.000 0.746 211 E HN 0.680 nan 8.360 nan 0.000 0.452 212 A N 1.264 124.081 122.820 -0.004 0.000 1.940 212 A HA -0.154 4.138 4.320 -0.047 0.000 0.219 212 A C 2.433 180.008 177.584 -0.015 0.000 1.176 212 A CA 1.860 53.897 52.037 -0.000 0.000 0.631 212 A CB -0.499 18.513 19.000 0.020 0.000 0.814 212 A HN 0.258 nan 8.150 nan 0.000 0.446 213 V N -4.143 115.746 119.914 -0.041 0.000 3.661 213 V HA 0.181 4.273 4.120 -0.047 0.000 0.271 213 V C 0.733 176.823 176.094 -0.006 0.000 1.315 213 V CA 0.622 62.891 62.300 -0.052 0.000 1.072 213 V CB -0.690 31.047 31.823 -0.144 0.000 0.830 213 V HN 0.211 nan 8.190 nan 0.000 0.443 214 T N 3.646 118.247 114.554 0.078 0.000 2.851 214 T HA 0.278 4.600 4.350 -0.047 0.000 0.298 214 T C -1.529 173.189 174.700 0.030 0.000 0.977 214 T CA -0.213 61.954 62.100 0.112 0.000 1.126 214 T CB 1.374 70.325 68.868 0.139 0.000 0.916 214 T HN 0.264 nan 8.240 nan 0.000 0.529 215 P HA -0.129 nan 4.420 nan 0.000 0.216 215 P C 1.500 178.800 177.300 0.001 0.000 1.154 215 P CA 1.073 64.167 63.100 -0.011 0.000 0.865 215 P CB -0.175 31.513 31.700 -0.020 0.000 0.789 216 I N -5.185 115.392 120.570 0.012 0.000 3.444 216 I HA 0.103 4.244 4.170 -0.047 0.000 0.287 216 I C 0.016 176.140 176.117 0.011 0.000 1.302 216 I CA 0.317 61.623 61.300 0.010 0.000 1.368 216 I CB -0.518 37.490 38.000 0.013 0.000 1.048 216 I HN -0.190 nan 8.210 nan 0.000 0.487 217 R N 2.073 122.581 120.500 0.014 0.000 3.525 217 R HA -0.166 4.145 4.340 -0.047 0.000 0.276 217 R C -0.675 175.633 176.300 0.012 0.000 1.116 217 R CA 1.053 57.160 56.100 0.012 0.000 0.745 217 R CB -2.269 28.034 30.300 0.006 0.000 1.185 217 R HN 0.802 nan 8.270 nan 0.000 0.454 218 R N -2.681 117.828 120.500 0.015 0.000 2.716 218 R HA 0.477 4.789 4.340 -0.047 0.000 0.271 218 R C -0.377 175.929 176.300 0.010 0.000 1.028 218 R CA -0.704 55.403 56.100 0.011 0.000 0.883 218 R CB 0.678 30.984 30.300 0.011 0.000 1.250 218 R HN 0.026 nan 8.270 nan 0.000 0.465 219 T N -1.454 113.101 114.554 0.002 0.000 2.874 219 T HA 0.490 4.812 4.350 -0.047 0.000 0.281 219 T C 0.872 175.575 174.700 0.005 0.000 0.994 219 T CA -0.650 61.447 62.100 -0.006 0.000 1.015 219 T CB 1.307 70.165 68.868 -0.018 0.000 1.028 219 T HN 0.590 nan 8.240 nan 0.000 0.523 220 V N -0.421 119.497 119.914 0.008 0.000 3.083 220 V HA 0.774 4.866 4.120 -0.047 0.000 0.306 220 V C 0.401 176.504 176.094 0.014 0.000 1.077 220 V CA -0.503 61.806 62.300 0.016 0.000 1.073 220 V CB 0.648 32.486 31.823 0.025 0.000 1.081 220 V HN 1.303 nan 8.190 nan 0.000 0.474 221 T N -0.587 113.978 114.554 0.019 0.000 2.942 221 T HA 0.569 4.890 4.350 -0.047 0.000 0.289 221 T C 0.934 175.648 174.700 0.023 0.000 1.044 221 T CA -0.564 61.547 62.100 0.020 0.000 1.023 221 T CB 1.440 70.320 68.868 0.021 0.000 1.123 221 T HN 0.571 nan 8.240 nan 0.000 0.512 222 I N 0.189 120.774 120.570 0.025 0.000 2.530 222 I HA -0.143 3.998 4.170 -0.047 0.000 0.257 222 I C 2.199 178.331 176.117 0.024 0.000 1.179 222 I CA 1.241 62.557 61.300 0.028 0.000 1.440 222 I CB -0.601 37.422 38.000 0.038 0.000 1.087 222 I HN 0.669 nan 8.210 nan 0.000 0.440 223 E N 1.151 121.365 120.200 0.024 0.000 2.046 223 E HA -0.169 4.152 4.350 -0.047 0.000 0.190 223 E C 1.830 178.448 176.600 0.029 0.000 0.982 223 E CA 1.081 57.493 56.400 0.021 0.000 0.800 223 E CB -0.181 29.533 29.700 0.022 0.000 0.756 223 E HN 0.374 nan 8.360 nan 0.000 0.449 224 D N -0.074 120.344 120.400 0.029 0.000 2.097 224 D HA -0.123 4.489 4.640 -0.047 0.000 0.195 224 D C 2.002 178.327 176.300 0.041 0.000 0.989 224 D CA 0.982 55.001 54.000 0.032 0.000 0.827 224 D CB -0.188 40.629 40.800 0.028 0.000 0.966 224 D HN 0.032 nan 8.370 nan 0.000 0.456 225 V N 1.045 120.982 119.914 0.038 0.000 2.358 225 V HA -0.143 3.949 4.120 -0.047 0.000 0.246 225 V C 2.594 178.720 176.094 0.053 0.000 1.047 225 V CA 1.961 64.287 62.300 0.044 0.000 1.035 225 V CB -1.038 30.807 31.823 0.036 0.000 0.658 225 V HN 0.223 nan 8.190 nan 0.000 0.452 226 G N 0.364 109.190 108.800 0.043 0.000 2.440 226 G HA2 -0.291 3.641 3.960 -0.047 0.000 0.218 226 G HA3 -0.291 3.641 3.960 -0.047 0.000 0.218 226 G C 1.441 176.389 174.900 0.079 0.000 1.154 226 G CA 1.040 46.167 45.100 0.045 0.000 0.767 226 G HN 0.515 nan 8.290 nan 0.000 0.552 227 N N 0.721 119.472 118.700 0.085 0.000 2.166 227 N HA -0.060 4.652 4.740 -0.047 0.000 0.186 227 N C 2.528 178.146 175.510 0.180 0.000 1.019 227 N CA 1.233 54.362 53.050 0.131 0.000 0.856 227 N CB -0.346 38.200 38.487 0.098 0.000 0.993 227 N HN 0.216 nan 8.380 nan 0.000 0.426 228 S N 0.700 116.482 115.700 0.137 0.000 2.368 228 S HA 0.005 4.447 4.470 -0.047 0.000 0.224 228 S C 2.074 176.803 174.600 0.216 0.000 1.029 228 S CA 0.964 59.267 58.200 0.171 0.000 0.988 228 S CB -0.209 63.057 63.200 0.110 0.000 0.838 228 S HN 0.484 nan 8.310 nan 0.000 0.462 229 A N 1.601 124.509 122.820 0.147 0.000 1.902 229 A HA 0.077 4.368 4.320 -0.047 0.000 0.217 229 A C 2.333 180.004 177.584 0.144 0.000 1.181 229 A CA 1.734 53.843 52.037 0.119 0.000 0.623 229 A CB -1.062 17.989 19.000 0.084 0.000 0.818 229 A HN 0.508 nan 8.150 nan 0.000 0.443 230 A N -0.855 122.082 122.820 0.196 0.000 1.877 230 A HA -0.056 4.236 4.320 -0.047 0.000 0.216 230 A C 2.065 179.882 177.584 0.388 0.000 1.186 230 A CA 1.694 53.887 52.037 0.259 0.000 0.620 230 A CB -0.800 18.356 19.000 0.260 0.000 0.822 230 A HN 0.799 nan 8.150 nan 0.000 0.443 231 F N 0.711 120.801 119.950 0.234 0.000 2.069 231 F HA -0.153 4.359 4.527 -0.025 0.000 0.298 231 F C 1.818 177.633 175.800 0.026 0.000 1.113 231 F CA 1.853 59.882 58.000 0.048 0.000 1.214 231 F CB -0.429 38.532 39.000 -0.064 0.000 0.978 231 F HN 0.126 nan 8.300 nan 0.000 0.474 232 L N -0.590 120.571 121.223 -0.103 0.000 2.265 232 L HA -0.252 4.060 4.340 -0.047 0.000 0.215 232 L C 1.960 178.719 176.870 -0.186 0.000 1.117 232 L CA 0.783 55.486 54.840 -0.229 0.000 0.782 232 L CB -0.736 41.313 42.059 -0.017 0.000 0.914 232 L HN 0.316 nan 8.230 nan 0.000 0.441 233 C N -1.012 118.239 119.300 -0.081 0.000 2.791 233 C HA 0.151 4.583 4.460 -0.047 0.000 0.270 233 C C 1.594 176.553 174.990 -0.051 0.000 1.257 233 C CA -0.339 58.647 59.018 -0.053 0.000 1.699 233 C CB -1.055 26.691 27.740 0.011 0.000 1.904 233 C HN 0.530 nan 8.230 nan 0.000 0.603 234 S N -0.113 115.537 115.700 -0.082 0.000 2.747 234 S HA 0.368 4.810 4.470 -0.047 0.000 0.300 234 S C 0.234 174.757 174.600 -0.129 0.000 1.121 234 S CA -0.268 57.921 58.200 -0.018 0.000 0.995 234 S CB 0.896 64.211 63.200 0.193 0.000 1.113 234 S HN 0.193 nan 8.310 nan 0.000 0.547 235 D N 0.480 120.839 120.400 -0.068 0.000 2.348 235 D HA 0.062 4.674 4.640 -0.047 0.000 0.216 235 D C 1.643 177.867 176.300 -0.128 0.000 0.970 235 D CA 0.511 54.455 54.000 -0.093 0.000 0.889 235 D CB -0.364 40.408 40.800 -0.047 0.000 0.912 235 D HN 0.465 nan 8.370 nan 0.000 0.524 236 L N 0.621 121.745 121.223 -0.164 0.000 2.265 236 L HA -0.105 4.207 4.340 -0.047 0.000 0.215 236 L C 1.686 178.421 176.870 -0.226 0.000 1.117 236 L CA 1.011 55.767 54.840 -0.140 0.000 0.782 236 L CB -0.277 41.715 42.059 -0.111 0.000 0.914 236 L HN 0.021 nan 8.230 nan 0.000 0.441 237 S N -1.235 114.149 115.700 -0.527 0.000 2.537 237 S HA 0.323 4.765 4.470 -0.047 0.000 0.246 237 S C 1.458 175.897 174.600 -0.269 0.000 1.036 237 S CA 0.060 57.919 58.200 -0.570 0.000 1.041 237 S CB 0.615 63.139 63.200 -1.126 0.000 0.799 237 S HN 0.205 nan 8.310 nan 0.000 0.456 238 A N 1.228 123.943 122.820 -0.174 0.000 2.125 238 A HA 0.275 4.566 4.320 -0.047 0.000 0.219 238 A C 1.923 179.458 177.584 -0.082 0.000 1.156 238 A CA 1.092 53.059 52.037 -0.116 0.000 0.671 238 A CB -0.893 18.055 19.000 -0.087 0.000 0.794 238 A HN 0.729 nan 8.150 nan 0.000 0.459 239 G N -1.053 107.709 108.800 -0.064 0.000 3.189 239 G HA2 0.424 4.355 3.960 -0.047 0.000 0.225 239 G HA3 0.424 4.355 3.960 -0.047 0.000 0.225 239 G C 0.199 175.081 174.900 -0.031 0.000 1.159 239 G CA -0.155 44.923 45.100 -0.038 0.000 0.763 239 G HN 0.378 nan 8.290 nan 0.000 0.549 240 I N 1.021 121.561 120.570 -0.049 0.000 2.362 240 I HA 0.498 4.640 4.170 -0.047 0.000 0.289 240 I C -0.466 175.620 176.117 -0.051 0.000 0.994 240 I CA -0.438 60.841 61.300 -0.034 0.000 1.158 240 I CB 2.118 40.107 38.000 -0.018 0.000 1.315 240 I HN -0.041 nan 8.210 nan 0.000 0.451 241 S N 3.534 119.212 115.700 -0.036 0.000 2.533 241 S HA 0.646 5.088 4.470 -0.047 0.000 0.271 241 S C 0.249 174.834 174.600 -0.025 0.000 1.143 241 S CA 0.193 58.369 58.200 -0.039 0.000 0.891 241 S CB 1.665 64.835 63.200 -0.050 0.000 1.105 241 S HN 1.089 nan 8.310 nan 0.000 0.468 242 G N 2.162 110.952 108.800 -0.017 0.000 2.176 242 G HA2 -0.201 3.731 3.960 -0.047 0.000 0.252 242 G HA3 -0.201 3.731 3.960 -0.047 0.000 0.252 242 G C -0.263 174.638 174.900 0.002 0.000 1.024 242 G CA 0.813 45.908 45.100 -0.008 0.000 0.755 242 G HN 0.792 nan 8.290 nan 0.000 0.507 243 E N -0.767 119.436 120.200 0.006 0.000 2.212 243 E HA 0.674 4.995 4.350 -0.047 0.000 0.270 243 E C -0.214 176.389 176.600 0.004 0.000 0.956 243 E CA -0.736 55.672 56.400 0.012 0.000 0.825 243 E CB 1.868 31.580 29.700 0.019 0.000 1.167 243 E HN 0.286 nan 8.360 nan 0.000 0.400 244 V N 4.282 124.194 119.914 -0.005 0.000 2.350 244 V HA 0.325 4.417 4.120 -0.047 0.000 0.285 244 V C -0.725 175.318 176.094 -0.086 0.000 1.014 244 V CA -0.826 61.436 62.300 -0.063 0.000 0.831 244 V CB 1.456 33.226 31.823 -0.089 0.000 1.000 244 V HN 0.530 nan 8.190 nan 0.000 0.433 245 V N 4.926 124.792 119.914 -0.080 0.000 2.370 245 V HA 0.359 4.450 4.120 -0.047 0.000 0.279 245 V C -0.210 175.826 176.094 -0.096 0.000 1.029 245 V CA -0.745 61.543 62.300 -0.019 0.000 0.870 245 V CB 1.131 32.981 31.823 0.044 0.000 0.984 245 V HN 0.863 nan 8.190 nan 0.000 0.451 246 H N 2.995 122.082 119.070 0.028 0.000 2.742 246 H HA 0.415 4.941 4.556 -0.050 0.000 0.302 246 H C -0.141 175.206 175.328 0.032 0.000 1.069 246 H CA -0.235 55.830 56.048 0.028 0.000 1.446 246 H CB 1.069 30.844 29.762 0.022 0.000 1.462 246 H HN 0.382 nan 8.280 nan 0.000 0.499 247 V N 4.306 124.283 119.914 0.104 0.000 2.225 247 V HA 0.114 4.206 4.120 -0.047 0.000 0.264 247 V C -0.154 175.992 176.094 0.087 0.000 1.067 247 V CA -0.443 61.906 62.300 0.082 0.000 0.903 247 V CB 0.287 32.143 31.823 0.055 0.000 1.136 247 V HN 0.924 nan 8.190 nan 0.000 0.456 248 D N 1.226 121.694 120.400 0.112 0.000 2.594 248 D HA 0.177 4.788 4.640 -0.047 0.000 0.256 248 D C 1.227 177.597 176.300 0.116 0.000 1.393 248 D CA 0.262 54.328 54.000 0.111 0.000 0.797 248 D CB 0.496 41.390 40.800 0.157 0.000 1.110 248 D HN 0.563 nan 8.370 nan 0.000 0.495 249 G N 0.377 109.228 108.800 0.084 0.000 2.203 249 G HA2 -0.062 3.869 3.960 -0.047 0.000 0.263 249 G HA3 -0.062 3.869 3.960 -0.047 0.000 0.263 249 G C 1.252 176.191 174.900 0.065 0.000 1.012 249 G CA 0.717 45.856 45.100 0.065 0.000 0.749 249 G HN 1.473 nan 8.290 nan 0.000 0.512 250 G N -1.634 107.206 108.800 0.067 0.000 2.176 250 G HA2 -0.213 3.718 3.960 -0.047 0.000 0.253 250 G HA3 -0.213 3.718 3.960 -0.047 0.000 0.253 250 G C 1.065 175.968 174.900 0.006 0.000 0.979 250 G CA 1.092 46.202 45.100 0.017 0.000 0.641 250 G HN 1.621 nan 8.290 nan 0.000 0.530 251 F N 2.869 122.789 119.950 -0.050 0.000 2.085 251 F HA -0.212 4.285 4.527 -0.049 0.000 0.299 251 F C 2.708 178.460 175.800 -0.079 0.000 1.096 251 F CA 3.098 61.059 58.000 -0.065 0.000 1.227 251 F CB -0.426 38.540 39.000 -0.057 0.000 0.983 251 F HN 0.551 nan 8.300 nan 0.000 0.482 252 S N 0.540 116.199 115.700 -0.069 0.000 2.423 252 S HA -0.173 4.268 4.470 -0.047 0.000 0.231 252 S C 1.620 176.065 174.600 -0.259 0.000 1.014 252 S CA 1.129 59.219 58.200 -0.184 0.000 0.965 252 S CB -1.230 61.901 63.200 -0.114 0.000 0.785 252 S HN 0.532 nan 8.310 nan 0.000 0.495 253 I N -0.191 120.242 120.570 -0.227 0.000 3.812 253 I HA 0.596 4.738 4.170 -0.047 0.000 0.320 253 I C 0.613 176.622 176.117 -0.181 0.000 1.276 253 I CA -0.970 60.218 61.300 -0.187 0.000 1.164 253 I CB -0.464 37.449 38.000 -0.146 0.000 1.009 253 I HN 0.321 nan 8.210 nan 0.000 0.431 254 A N 1.071 123.744 122.820 -0.245 0.000 2.294 254 A HA 0.962 5.254 4.320 -0.047 0.000 0.330 254 A C -0.192 177.250 177.584 -0.236 0.000 1.133 254 A CA 0.005 51.909 52.037 -0.222 0.000 0.836 254 A CB 0.904 19.756 19.000 -0.246 0.000 1.190 254 A HN 0.583 nan 8.150 nan 0.000 0.492 255 A N 0.420 123.142 122.820 -0.162 0.000 2.594 255 A HA 0.643 4.935 4.320 -0.047 0.000 0.295 255 A C -0.051 177.483 177.584 -0.083 0.000 1.071 255 A CA -0.295 51.664 52.037 -0.130 0.000 0.685 255 A CB 0.320 19.259 19.000 -0.101 0.000 1.285 255 A HN 1.598 nan 8.150 nan 0.000 0.405 256 M N 1.178 120.745 119.600 -0.055 0.000 2.175 256 M HA -0.179 4.273 4.480 -0.047 0.000 0.192 256 M C 0.151 176.435 176.300 -0.027 0.000 0.473 256 M CA 0.449 55.733 55.300 -0.026 0.000 0.414 256 M CB -1.193 31.393 32.600 -0.024 0.000 1.069 256 M HN 0.719 nan 8.290 nan 0.000 0.933 257 N N 1.901 120.581 118.700 -0.033 0.000 2.843 257 N HA 0.042 4.753 4.740 -0.047 0.000 0.284 257 N C 0.526 176.033 175.510 -0.004 0.000 1.274 257 N CA 0.034 53.065 53.050 -0.032 0.000 1.045 257 N CB 0.231 38.681 38.487 -0.062 0.000 1.370 257 N HN 0.621 nan 8.380 nan 0.000 0.525 258 E N 0.000 120.203 120.200 0.005 0.000 2.725 258 E HA 0.000 4.322 4.350 -0.047 0.000 0.291 258 E CA 0.000 56.409 56.400 0.015 0.000 0.976 258 E CB 0.000 29.704 29.700 0.006 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440