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 1bfo_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSF LSASVGDRVT LNcKASQNID KYLNWYQQKL GESPKLLIYN DATA SEQUENCE TNNLQTGIPS RFSGSGSGTD FTLTISSLQP EDVATYFcLQ HISRPRTFGT DATA SEQUENCE GTKLELKRAN AAPTVSIFPP STEQLATGGA SVVcLMNKFY PRDISVKWKI DATA SEQUENCE DGTERNGVLN SVTDQDSADS TYSMSSTLSL TKADYQSHNL YTcQVVHKTS DATA SEQUENCE SSPVVAKNFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.804 40.800 0.006 0.000 0.688 2 I N 1.089 121.661 120.570 0.003 0.000 2.297 2 I HA 0.209 4.380 4.170 0.001 0.000 0.291 2 I C 0.429 176.553 176.117 0.011 0.000 1.033 2 I CA -0.466 60.838 61.300 0.007 0.000 1.253 2 I CB 0.781 38.779 38.000 -0.003 0.000 1.396 2 I HN 0.035 nan 8.210 nan 0.000 0.476 3 K N 7.905 128.318 120.400 0.022 0.000 2.262 3 K HA 0.374 4.694 4.320 0.001 0.000 0.282 3 K C -0.621 176.001 176.600 0.036 0.000 1.066 3 K CA -0.612 55.693 56.287 0.031 0.000 0.901 3 K CB 0.608 33.129 32.500 0.035 0.000 1.089 3 K HN 0.460 nan 8.250 nan 0.000 0.476 4 M N 3.149 122.771 119.600 0.037 0.000 2.188 4 M HA 0.206 4.687 4.480 0.001 0.000 0.357 4 M C -0.359 175.982 176.300 0.069 0.000 1.204 4 M CA -0.197 55.126 55.300 0.037 0.000 1.095 4 M CB 1.100 33.705 32.600 0.008 0.000 1.604 4 M HN 0.501 nan 8.290 nan 0.000 0.464 5 T N 3.632 118.232 114.554 0.076 0.000 2.841 5 T HA 0.564 4.914 4.350 0.001 0.000 0.283 5 T C -0.246 174.522 174.700 0.113 0.000 1.000 5 T CA -0.715 61.442 62.100 0.096 0.000 0.977 5 T CB 2.052 70.973 68.868 0.088 0.000 0.979 5 T HN 0.508 nan 8.240 nan 0.000 0.446 6 Q N 1.063 120.945 119.800 0.135 0.000 2.387 6 Q HA 0.785 5.125 4.340 0.001 0.000 0.273 6 Q C -0.915 175.177 176.000 0.153 0.000 1.089 6 Q CA -0.874 55.028 55.803 0.165 0.000 0.824 6 Q CB 2.469 31.326 28.738 0.198 0.000 1.367 6 Q HN 0.589 nan 8.270 nan 0.000 0.443 7 S N 1.126 116.922 115.700 0.161 0.000 2.537 7 S HA 0.604 5.075 4.470 0.001 0.000 0.270 7 S C -2.708 171.962 174.600 0.117 0.000 1.142 7 S CA -1.135 57.142 58.200 0.128 0.000 0.870 7 S CB 1.666 64.930 63.200 0.107 0.000 1.112 7 S HN 0.414 nan 8.310 nan 0.000 0.466 8 P HA 0.291 nan 4.420 nan 0.000 0.282 8 P C 0.505 177.877 177.300 0.120 0.000 1.287 8 P CA -0.369 62.790 63.100 0.098 0.000 0.792 8 P CB 0.766 32.514 31.700 0.081 0.000 1.163 9 S N -0.988 114.798 115.700 0.143 0.000 2.406 9 S HA 0.044 4.514 4.470 0.001 0.000 0.224 9 S C 0.560 175.298 174.600 0.230 0.000 1.030 9 S CA 0.324 58.623 58.200 0.167 0.000 0.958 9 S CB -0.579 62.714 63.200 0.156 0.000 0.811 9 S HN 0.438 nan 8.310 nan 0.000 0.489 10 F N 1.270 121.258 119.950 0.064 0.000 2.508 10 F HA 0.756 5.284 4.527 0.000 0.000 0.325 10 F C -1.180 174.661 175.800 0.069 0.000 1.090 10 F CA -1.852 56.188 58.000 0.067 0.000 0.945 10 F CB 2.033 41.067 39.000 0.057 0.000 1.156 10 F HN 0.137 nan 8.300 nan 0.000 0.463 11 L N 4.788 125.488 121.223 -0.872 0.000 2.516 11 L HA 0.495 4.835 4.340 0.001 0.000 0.267 11 L C -1.455 174.994 176.870 -0.702 0.000 0.957 11 L CA -0.151 54.343 54.840 -0.576 0.000 0.860 11 L CB 1.778 43.689 42.059 -0.247 0.000 1.265 11 L HN 0.532 nan 8.230 nan 0.000 0.403 12 S N 3.976 119.402 115.700 -0.456 0.000 2.433 12 S HA 0.957 5.427 4.470 0.001 0.000 0.310 12 S C -0.526 174.023 174.600 -0.087 0.000 1.097 12 S CA 0.235 58.310 58.200 -0.208 0.000 1.103 12 S CB 0.681 63.892 63.200 0.018 0.000 0.992 12 S HN 1.112 nan 8.310 nan 0.000 0.469 13 A N 3.822 126.601 122.820 -0.067 0.000 2.498 13 A HA 0.789 5.109 4.320 0.001 0.000 0.298 13 A C -0.303 177.257 177.584 -0.040 0.000 1.075 13 A CA -0.753 51.252 52.037 -0.052 0.000 0.714 13 A CB 1.581 20.536 19.000 -0.076 0.000 1.299 13 A HN 0.716 nan 8.150 nan 0.000 0.407 14 S N -0.052 115.624 115.700 -0.039 0.000 2.601 14 S HA 0.390 4.860 4.470 0.001 0.000 0.271 14 S C 0.435 175.004 174.600 -0.052 0.000 1.305 14 S CA -0.372 57.801 58.200 -0.044 0.000 1.022 14 S CB 1.501 64.677 63.200 -0.040 0.000 0.940 14 S HN 1.546 nan 8.310 nan 0.000 0.525 15 V N 2.930 122.813 119.914 -0.053 0.000 2.557 15 V HA 0.441 4.561 4.120 0.001 0.000 0.301 15 V C 1.176 177.236 176.094 -0.057 0.000 1.026 15 V CA 1.739 64.007 62.300 -0.054 0.000 1.137 15 V CB -0.187 31.606 31.823 -0.049 0.000 0.917 15 V HN 1.281 nan 8.190 nan 0.000 0.484 16 G N 4.286 113.046 108.800 -0.067 0.000 2.238 16 G HA2 -0.179 3.781 3.960 0.001 0.000 0.217 16 G HA3 -0.179 3.781 3.960 0.001 0.000 0.217 16 G C -0.020 174.834 174.900 -0.077 0.000 0.996 16 G CA 0.121 45.179 45.100 -0.070 0.000 0.632 16 G HN 0.785 nan 8.290 nan 0.000 0.503 17 D N 0.189 120.544 120.400 -0.076 0.000 2.371 17 D HA 0.523 5.163 4.640 0.001 0.000 0.242 17 D C 0.772 177.012 176.300 -0.099 0.000 1.218 17 D CA -0.100 53.854 54.000 -0.077 0.000 0.945 17 D CB 0.599 41.359 40.800 -0.067 0.000 1.137 17 D HN 0.312 nan 8.370 nan 0.000 0.464 18 R N 0.228 120.673 120.500 -0.093 0.000 2.254 18 R HA 0.454 4.794 4.340 0.001 0.000 0.318 18 R C -1.491 174.743 176.300 -0.110 0.000 1.031 18 R CA -0.402 55.633 56.100 -0.108 0.000 0.905 18 R CB 0.363 30.610 30.300 -0.088 0.000 1.050 18 R HN 0.126 nan 8.270 nan 0.000 0.456 19 V N 3.831 123.660 119.914 -0.141 0.000 2.604 19 V HA 0.535 4.656 4.120 0.001 0.000 0.305 19 V C -0.525 175.476 176.094 -0.156 0.000 1.043 19 V CA -0.694 61.520 62.300 -0.142 0.000 0.888 19 V CB 2.425 34.149 31.823 -0.165 0.000 0.995 19 V HN 0.870 nan 8.190 nan 0.000 0.429 20 T N 5.725 120.204 114.554 -0.125 0.000 2.840 20 T HA 0.627 4.977 4.350 0.001 0.000 0.287 20 T C -0.619 174.025 174.700 -0.093 0.000 0.991 20 T CA -0.303 61.727 62.100 -0.116 0.000 0.964 20 T CB 0.916 69.743 68.868 -0.068 0.000 0.954 20 T HN 0.357 nan 8.240 nan 0.000 0.438 21 L N 4.142 125.285 121.223 -0.133 0.000 2.296 21 L HA 0.535 4.875 4.340 0.001 0.000 0.286 21 L C 0.110 177.079 176.870 0.166 0.000 1.023 21 L CA -1.004 53.818 54.840 -0.031 0.000 0.812 21 L CB 1.005 42.966 42.059 -0.163 0.000 1.223 21 L HN 0.496 nan 8.230 nan 0.000 0.421 22 N N 1.871 120.712 118.700 0.234 0.000 2.443 22 N HA 0.423 5.164 4.740 0.001 0.000 0.295 22 N C -1.236 174.484 175.510 0.350 0.000 1.076 22 N CA -0.339 52.884 53.050 0.288 0.000 0.919 22 N CB 2.431 41.021 38.487 0.171 0.000 1.176 22 N HN 0.483 nan 8.380 nan 0.000 0.487 23 c N 1.897 120.706 118.600 0.350 0.000 2.516 23 c HA 0.440 5.010 4.570 0.001 0.000 0.338 23 c C -0.539 173.693 174.090 0.238 0.000 1.132 23 c CA -0.779 55.681 56.329 0.219 0.000 1.310 23 c CB 0.012 42.527 42.510 0.009 0.000 1.898 23 c HN 0.770 nan 8.230 nan 0.000 0.452 24 K N 4.390 124.891 120.400 0.169 0.000 2.259 24 K HA 0.839 5.160 4.320 0.001 0.000 0.252 24 K C -0.368 176.310 176.600 0.131 0.000 0.936 24 K CA -0.217 56.173 56.287 0.172 0.000 0.810 24 K CB 1.778 34.352 32.500 0.124 0.000 1.143 24 K HN 0.852 nan 8.250 nan 0.000 0.427 25 A N 1.236 124.149 122.820 0.154 0.000 2.269 25 A HA 0.368 4.688 4.320 0.001 0.000 0.327 25 A C 0.275 177.910 177.584 0.085 0.000 1.112 25 A CA -0.512 51.586 52.037 0.102 0.000 0.865 25 A CB 1.059 20.129 19.000 0.117 0.000 1.227 25 A HN 0.813 nan 8.150 nan 0.000 0.498 26 S N -0.852 114.884 115.700 0.061 0.000 2.572 26 S HA 0.343 4.814 4.470 0.001 0.000 0.228 26 S C 0.385 175.012 174.600 0.046 0.000 0.963 26 S CA -0.115 58.114 58.200 0.049 0.000 0.939 26 S CB -0.188 63.035 63.200 0.039 0.000 0.804 26 S HN 0.687 nan 8.310 nan 0.000 0.480 27 Q N 0.093 119.926 119.800 0.056 0.000 2.833 27 Q HA 0.354 4.695 4.340 0.001 0.000 0.340 27 Q C -1.537 174.507 176.000 0.073 0.000 0.800 27 Q CA -0.949 54.885 55.803 0.052 0.000 0.821 27 Q CB 0.678 29.439 28.738 0.038 0.000 1.340 27 Q HN 0.171 nan 8.270 nan 0.000 0.515 28 N N 1.711 120.451 118.700 0.067 0.000 2.426 28 N HA 0.237 4.977 4.740 0.001 0.000 0.257 28 N C 0.066 175.636 175.510 0.101 0.000 1.002 28 N CA 0.091 53.194 53.050 0.089 0.000 0.942 28 N CB 0.953 39.480 38.487 0.066 0.000 1.112 28 N HN 0.431 nan 8.380 nan 0.000 0.499 29 I N 0.523 121.181 120.570 0.147 0.000 3.883 29 I HA 0.033 4.203 4.170 0.001 0.000 0.326 29 I C 1.083 177.306 176.117 0.177 0.000 1.283 29 I CA 0.028 61.404 61.300 0.126 0.000 1.161 29 I CB -1.461 36.566 38.000 0.046 0.000 1.012 29 I HN 0.513 nan 8.210 nan 0.000 0.421 30 D N 2.990 123.491 120.400 0.168 0.000 3.996 30 D HA -0.355 4.286 4.640 0.001 0.000 0.140 30 D C 1.282 177.650 176.300 0.112 0.000 0.829 30 D CA 2.911 56.973 54.000 0.104 0.000 1.111 30 D CB -0.665 40.184 40.800 0.083 0.000 0.516 30 D HN 0.452 nan 8.370 nan 0.000 0.517 31 K N -0.700 119.620 120.400 -0.134 0.000 2.373 31 K HA 0.190 4.510 4.320 0.001 0.000 0.202 31 K C -0.174 176.246 176.600 -0.300 0.000 1.025 31 K CA -0.128 56.059 56.287 -0.167 0.000 1.115 31 K CB 0.123 32.446 32.500 -0.295 0.000 0.858 31 K HN 0.330 nan 8.250 nan 0.000 0.525 32 Y N 1.975 122.238 120.300 -0.063 0.000 2.535 32 Y HA 0.451 5.001 4.550 0.001 0.000 0.349 32 Y C -0.546 175.204 175.900 -0.249 0.000 0.992 32 Y CA -0.949 57.002 58.100 -0.248 0.000 1.248 32 Y CB 0.718 38.815 38.460 -0.605 0.000 1.124 32 Y HN 0.085 nan 8.280 nan 0.000 0.520 33 L N 3.645 124.841 121.223 -0.046 0.000 2.611 33 L HA 0.536 4.876 4.340 0.001 0.000 0.260 33 L C -1.869 174.899 176.870 -0.171 0.000 0.924 33 L CA -0.419 54.241 54.840 -0.300 0.000 0.901 33 L CB 1.586 43.037 42.059 -1.013 0.000 1.369 33 L HN 0.446 nan 8.230 nan 0.000 0.415 34 N N 2.486 121.047 118.700 -0.232 0.000 2.380 34 N HA 0.655 5.395 4.740 0.001 0.000 0.290 34 N C -2.032 173.236 175.510 -0.403 0.000 1.236 34 N CA -0.275 52.638 53.050 -0.230 0.000 0.780 34 N CB 1.551 39.918 38.487 -0.200 0.000 1.438 34 N HN 0.479 nan 8.380 nan 0.000 0.491 35 W N 0.560 121.673 121.300 -0.311 0.000 2.739 35 W HA 0.479 5.139 4.660 0.000 0.000 0.331 35 W C -0.981 175.301 176.519 -0.395 0.000 1.049 35 W CA -0.472 56.773 57.345 -0.166 0.000 1.234 35 W CB 0.931 30.357 29.460 -0.058 0.000 1.404 35 W HN 0.343 nan 8.180 nan 0.000 0.477 36 Y N 1.231 121.802 120.300 0.451 0.000 2.485 36 Y HA 0.397 4.947 4.550 0.001 0.000 0.345 36 Y C -0.022 176.038 175.900 0.267 0.000 0.998 36 Y CA -1.374 56.920 58.100 0.324 0.000 1.059 36 Y CB 2.048 40.704 38.460 0.326 0.000 1.234 36 Y HN 0.287 nan 8.280 nan 0.000 0.461 37 Q N 2.823 122.759 119.800 0.227 0.000 2.333 37 Q HA 0.319 4.659 4.340 0.001 0.000 0.265 37 Q C -1.380 174.600 176.000 -0.034 0.000 0.989 37 Q CA -0.820 54.926 55.803 -0.095 0.000 0.842 37 Q CB 1.488 30.165 28.738 -0.102 0.000 1.262 37 Q HN 0.802 nan 8.270 nan 0.000 0.451 38 Q N 4.282 124.015 119.800 -0.111 0.000 2.363 38 Q HA 0.320 4.661 4.340 0.001 0.000 0.265 38 Q C -1.207 174.758 176.000 -0.059 0.000 1.032 38 Q CA -0.477 55.324 55.803 -0.003 0.000 0.746 38 Q CB 1.134 29.951 28.738 0.132 0.000 1.237 38 Q HN 0.495 nan 8.270 nan 0.000 0.475 39 K N 1.605 121.984 120.400 -0.035 0.000 2.118 39 K HA 0.198 4.519 4.320 0.001 0.000 0.240 39 K C -0.207 176.396 176.600 0.005 0.000 1.035 39 K CA -0.726 55.548 56.287 -0.021 0.000 0.899 39 K CB 0.506 33.004 32.500 -0.002 0.000 1.085 39 K HN 0.521 nan 8.250 nan 0.000 0.498 40 L N 1.284 122.516 121.223 0.015 0.000 2.559 40 L HA 0.099 4.440 4.340 0.001 0.000 0.274 40 L C 0.770 177.652 176.870 0.019 0.000 1.205 40 L CA 1.463 56.318 54.840 0.024 0.000 0.907 40 L CB -0.406 41.672 42.059 0.031 0.000 1.153 40 L HN 0.851 nan 8.230 nan 0.000 0.490 41 G N 2.941 111.751 108.800 0.018 0.000 2.198 41 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 41 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 41 G C 0.084 174.989 174.900 0.008 0.000 1.025 41 G CA 0.556 45.662 45.100 0.011 0.000 0.769 41 G HN 0.726 nan 8.290 nan 0.000 0.507 42 E N -0.490 119.716 120.200 0.010 0.000 2.393 42 E HA 0.548 4.899 4.350 0.001 0.000 0.273 42 E C 0.064 176.669 176.600 0.007 0.000 0.918 42 E CA -0.410 55.995 56.400 0.009 0.000 0.773 42 E CB 1.640 31.348 29.700 0.013 0.000 1.275 42 E HN 0.454 nan 8.360 nan 0.000 0.451 43 S N 0.985 116.686 115.700 0.003 0.000 2.565 43 S HA 0.303 4.773 4.470 0.001 0.000 0.276 43 S C -2.375 172.236 174.600 0.018 0.000 1.326 43 S CA -1.198 56.997 58.200 -0.008 0.000 1.045 43 S CB 0.304 63.495 63.200 -0.014 0.000 0.918 43 S HN 0.178 nan 8.310 nan 0.000 0.505 44 P HA 0.064 nan 4.420 nan 0.000 0.264 44 P C -0.552 176.828 177.300 0.134 0.000 1.179 44 P CA 0.141 63.294 63.100 0.089 0.000 0.763 44 P CB 0.246 31.953 31.700 0.012 0.000 0.806 45 K N 2.436 122.967 120.400 0.219 0.000 2.371 45 K HA 0.530 4.850 4.320 0.001 0.000 0.251 45 K C -1.088 175.722 176.600 0.351 0.000 0.934 45 K CA -1.212 55.208 56.287 0.223 0.000 0.798 45 K CB 1.288 33.856 32.500 0.113 0.000 1.204 45 K HN 0.131 nan 8.250 nan 0.000 0.427 46 L N 4.179 125.598 121.223 0.327 0.000 2.418 46 L HA 0.134 4.475 4.340 0.001 0.000 0.274 46 L C 0.138 176.995 176.870 -0.020 0.000 1.135 46 L CA 0.170 55.075 54.840 0.109 0.000 0.870 46 L CB 0.193 42.338 42.059 0.144 0.000 1.154 46 L HN 0.935 nan 8.230 nan 0.000 0.462 47 L N 5.079 126.225 121.223 -0.128 0.000 2.347 47 L HA 0.340 4.680 4.340 0.001 0.000 0.196 47 L C 0.159 176.974 176.870 -0.092 0.000 1.072 47 L CA 0.332 55.090 54.840 -0.137 0.000 0.817 47 L CB 0.235 42.178 42.059 -0.192 0.000 1.029 47 L HN 0.497 nan 8.230 nan 0.000 0.478 48 I N -1.267 119.277 120.570 -0.045 0.000 2.802 48 I HA 0.220 4.390 4.170 0.001 0.000 0.298 48 I C -1.558 174.592 176.117 0.054 0.000 1.176 48 I CA -0.889 60.407 61.300 -0.006 0.000 1.025 48 I CB 2.410 40.445 38.000 0.058 0.000 1.243 48 I HN -0.060 nan 8.210 nan 0.000 0.424 49 Y N 3.278 123.583 120.300 0.009 0.000 2.391 49 Y HA 0.573 5.124 4.550 0.001 0.000 0.341 49 Y C -0.216 175.734 175.900 0.083 0.000 0.965 49 Y CA -1.468 56.643 58.100 0.017 0.000 1.067 49 Y CB 1.097 39.558 38.460 0.001 0.000 1.199 49 Y HN 0.618 nan 8.280 nan 0.000 0.450 50 N N 3.298 122.164 118.700 0.275 0.000 2.621 50 N HA -0.263 4.478 4.740 0.001 0.000 0.269 50 N C 0.836 176.401 175.510 0.092 0.000 1.154 50 N CA 1.486 54.637 53.050 0.168 0.000 0.696 50 N CB -1.270 37.327 38.487 0.184 0.000 0.878 50 N HN 1.452 nan 8.380 nan 0.000 0.550 51 T N -1.678 112.956 114.554 0.135 0.000 10.334 51 T HA -0.396 3.954 4.350 0.001 0.000 0.417 51 T C 0.463 175.295 174.700 0.220 0.000 1.453 51 T CA 2.604 64.871 62.100 0.277 0.000 2.443 51 T CB -1.614 67.531 68.868 0.462 0.000 2.935 51 T HN 0.953 nan 8.240 nan 0.000 1.124 52 N N -0.510 118.235 118.700 0.075 0.000 2.453 52 N HA 0.172 4.912 4.740 0.001 0.000 0.267 52 N C -1.024 174.418 175.510 -0.113 0.000 1.482 52 N CA -0.800 52.255 53.050 0.008 0.000 0.841 52 N CB 0.534 39.034 38.487 0.022 0.000 1.408 52 N HN 0.311 nan 8.380 nan 0.000 0.490 53 N N 1.661 120.193 118.700 -0.280 0.000 2.424 53 N HA 0.325 5.065 4.740 0.001 0.000 0.271 53 N C -0.356 174.866 175.510 -0.480 0.000 0.985 53 N CA -0.332 52.420 53.050 -0.497 0.000 0.921 53 N CB 2.339 40.206 38.487 -1.034 0.000 1.149 53 N HN 0.216 nan 8.380 nan 0.000 0.492 54 L N 1.263 122.344 121.223 -0.238 0.000 2.464 54 L HA 0.145 4.485 4.340 0.001 0.000 0.264 54 L C 0.874 177.687 176.870 -0.096 0.000 1.199 54 L CA -0.259 54.508 54.840 -0.122 0.000 0.818 54 L CB 0.521 42.564 42.059 -0.027 0.000 1.102 54 L HN 0.416 nan 8.230 nan 0.000 0.473 55 Q N 0.422 120.234 119.800 0.020 0.000 2.180 55 Q HA 0.255 4.595 4.340 0.001 0.000 0.241 55 Q C -0.759 175.296 176.000 0.093 0.000 0.970 55 Q CA -0.420 55.471 55.803 0.147 0.000 0.919 55 Q CB 1.427 30.257 28.738 0.153 0.000 1.222 55 Q HN 0.569 nan 8.270 nan 0.000 0.482 56 T N 1.618 116.235 114.554 0.104 0.000 2.902 56 T HA 0.397 4.747 4.350 0.001 0.000 0.301 56 T C 0.813 175.548 174.700 0.058 0.000 1.012 56 T CA 0.976 63.120 62.100 0.073 0.000 1.151 56 T CB -0.107 68.801 68.868 0.067 0.000 0.946 56 T HN 0.953 nan 8.240 nan 0.000 0.542 57 G N 2.795 111.626 108.800 0.052 0.000 2.179 57 G HA2 -0.236 3.724 3.960 0.001 0.000 0.260 57 G HA3 -0.236 3.724 3.960 0.001 0.000 0.260 57 G C 0.172 175.107 174.900 0.059 0.000 0.977 57 G CA 0.139 45.269 45.100 0.050 0.000 0.641 57 G HN 0.887 nan 8.290 nan 0.000 0.533 58 I N 2.216 122.823 120.570 0.062 0.000 2.385 58 I HA 0.542 4.713 4.170 0.001 0.000 0.294 58 I C -1.418 174.788 176.117 0.149 0.000 0.988 58 I CA -2.528 58.823 61.300 0.086 0.000 1.265 58 I CB 1.383 39.394 38.000 0.017 0.000 1.388 58 I HN -0.005 nan 8.210 nan 0.000 0.480 59 P HA -0.017 nan 4.420 nan 0.000 0.266 59 P C 0.469 177.868 177.300 0.164 0.000 1.193 59 P CA -0.044 63.160 63.100 0.174 0.000 0.770 59 P CB 0.692 32.491 31.700 0.164 0.000 0.836 60 S N 2.258 117.989 115.700 0.052 0.000 2.547 60 S HA -0.157 4.313 4.470 0.001 0.000 0.235 60 S C 1.545 176.110 174.600 -0.059 0.000 0.980 60 S CA 0.326 58.533 58.200 0.012 0.000 0.941 60 S CB -0.686 62.509 63.200 -0.009 0.000 0.763 60 S HN 0.657 nan 8.310 nan 0.000 0.532 61 R N -0.196 120.208 120.500 -0.159 0.000 2.316 61 R HA 0.149 4.490 4.340 0.001 0.000 0.202 61 R C -0.605 175.417 176.300 -0.462 0.000 1.029 61 R CA 0.257 56.166 56.100 -0.318 0.000 1.018 61 R CB -0.473 29.578 30.300 -0.415 0.000 0.888 61 R HN 0.389 nan 8.270 nan 0.000 0.471 62 F N 1.506 121.399 119.950 -0.096 0.000 2.422 62 F HA 0.405 4.932 4.527 0.001 0.000 0.333 62 F C 0.369 176.088 175.800 -0.134 0.000 1.095 62 F CA -0.394 57.523 58.000 -0.137 0.000 1.038 62 F CB 1.906 40.832 39.000 -0.123 0.000 1.156 62 F HN 0.095 nan 8.300 nan 0.000 0.483 63 S N 0.560 116.275 115.700 0.024 0.000 2.565 63 S HA 0.897 5.367 4.470 0.001 0.000 0.269 63 S C -0.866 173.690 174.600 -0.074 0.000 1.153 63 S CA -0.822 57.363 58.200 -0.025 0.000 0.835 63 S CB 1.563 64.737 63.200 -0.042 0.000 1.122 63 S HN 0.997 nan 8.310 nan 0.000 0.462 64 G N -0.028 108.757 108.800 -0.025 0.000 2.642 64 G HA2 0.854 4.814 3.960 0.001 0.000 0.293 64 G HA3 0.854 4.814 3.960 0.001 0.000 0.293 64 G C -0.667 174.290 174.900 0.096 0.000 1.341 64 G CA -0.243 44.879 45.100 0.037 0.000 0.916 64 G HN 1.806 nan 8.290 nan 0.000 0.474 65 S N -1.393 114.410 115.700 0.171 0.000 2.761 65 S HA 0.909 5.379 4.470 0.001 0.000 0.290 65 S C 0.228 174.894 174.600 0.109 0.000 1.222 65 S CA 0.433 58.701 58.200 0.114 0.000 0.954 65 S CB 1.020 64.240 63.200 0.033 0.000 1.281 65 S HN 2.759 nan 8.310 nan 0.000 0.527 66 G N -0.202 108.563 108.800 -0.058 0.000 2.756 66 G HA2 0.382 4.342 3.960 0.001 0.000 0.678 66 G HA3 0.382 4.342 3.960 0.001 0.000 0.678 66 G C -0.371 174.236 174.900 -0.489 0.000 1.349 66 G CA 0.016 44.950 45.100 -0.276 0.000 0.847 66 G HN 1.972 nan 8.290 nan 0.000 0.548 67 S N -0.951 114.315 115.700 -0.723 0.000 2.556 67 S HA 0.731 5.202 4.470 0.001 0.000 0.280 67 S C 0.965 175.276 174.600 -0.482 0.000 1.141 67 S CA 1.383 59.225 58.200 -0.597 0.000 0.883 67 S CB 0.866 63.937 63.200 -0.216 0.000 1.103 67 S HN 2.999 nan 8.310 nan 0.000 0.453 68 G N 2.924 111.592 108.800 -0.220 0.000 5.353 68 G HA2 -0.341 3.619 3.960 0.001 0.000 0.283 68 G HA3 -0.341 3.619 3.960 0.001 0.000 0.283 68 G C 0.978 175.939 174.900 0.103 0.000 1.457 68 G CA 1.376 46.470 45.100 -0.010 0.000 0.951 68 G HN 1.911 nan 8.290 nan 0.000 0.731 69 T N -2.028 112.515 114.554 -0.018 0.000 2.958 69 T HA 0.476 4.827 4.350 0.001 0.000 0.256 69 T C 0.107 174.874 174.700 0.112 0.000 0.983 69 T CA 1.123 63.294 62.100 0.119 0.000 0.924 69 T CB 0.818 69.724 68.868 0.062 0.000 1.136 69 T HN 0.459 nan 8.240 nan 0.000 0.506 70 D N 0.588 120.887 120.400 -0.168 0.000 2.502 70 D HA 0.650 5.290 4.640 0.001 0.000 0.249 70 D C -1.397 174.674 176.300 -0.383 0.000 1.092 70 D CA -0.368 53.577 54.000 -0.092 0.000 0.839 70 D CB 1.393 42.157 40.800 -0.059 0.000 1.264 70 D HN 0.168 nan 8.370 nan 0.000 0.511 71 F N 0.308 120.324 119.950 0.110 0.000 2.603 71 F HA 0.695 5.223 4.527 0.001 0.000 0.317 71 F C 0.248 176.227 175.800 0.299 0.000 1.066 71 F CA -0.715 57.398 58.000 0.187 0.000 0.941 71 F CB 2.447 41.558 39.000 0.185 0.000 1.291 71 F HN 0.020 nan 8.300 nan 0.000 0.472 72 T N 2.464 117.318 114.554 0.501 0.000 2.952 72 T HA 0.564 4.914 4.350 0.001 0.000 0.305 72 T C -1.844 172.923 174.700 0.112 0.000 1.064 72 T CA -0.453 61.832 62.100 0.309 0.000 1.008 72 T CB 1.898 70.837 68.868 0.118 0.000 1.078 72 T HN 0.451 nan 8.240 nan 0.000 0.459 73 L N 2.766 123.810 121.223 -0.300 0.000 2.322 73 L HA 0.791 5.131 4.340 0.001 0.000 0.281 73 L C -0.595 176.031 176.870 -0.408 0.000 1.014 73 L CA 0.175 54.564 54.840 -0.751 0.000 0.815 73 L CB 1.833 42.846 42.059 -1.744 0.000 1.247 73 L HN 0.644 nan 8.230 nan 0.000 0.421 74 T N 6.170 120.551 114.554 -0.288 0.000 2.881 74 T HA 0.610 4.960 4.350 0.001 0.000 0.290 74 T C -0.541 174.020 174.700 -0.233 0.000 1.000 74 T CA -0.192 61.778 62.100 -0.216 0.000 0.978 74 T CB 0.969 69.750 68.868 -0.145 0.000 0.997 74 T HN 0.405 nan 8.240 nan 0.000 0.443 75 I N 2.867 123.274 120.570 -0.272 0.000 2.362 75 I HA 0.232 4.403 4.170 0.001 0.000 0.289 75 I C 1.635 177.582 176.117 -0.283 0.000 0.994 75 I CA -0.652 60.418 61.300 -0.382 0.000 1.158 75 I CB 1.928 39.664 38.000 -0.441 0.000 1.315 75 I HN 0.760 nan 8.210 nan 0.000 0.451 76 S N 3.589 119.125 115.700 -0.273 0.000 2.349 76 S HA -0.115 4.355 4.470 0.001 0.000 0.216 76 S C 1.007 175.502 174.600 -0.175 0.000 1.033 76 S CA 0.689 58.775 58.200 -0.190 0.000 1.021 76 S CB -0.100 63.000 63.200 -0.167 0.000 0.968 76 S HN 0.577 nan 8.310 nan 0.000 0.426 77 S N 0.968 116.551 115.700 -0.196 0.000 2.669 77 S HA 0.535 5.005 4.470 0.001 0.000 0.315 77 S C -0.802 173.690 174.600 -0.179 0.000 1.106 77 S CA -0.842 57.263 58.200 -0.158 0.000 1.107 77 S CB 0.530 63.656 63.200 -0.124 0.000 0.990 77 S HN 0.479 nan 8.310 nan 0.000 0.471 78 L N 5.761 126.891 121.223 -0.154 0.000 2.584 78 L HA 0.230 4.570 4.340 0.001 0.000 0.272 78 L C 0.036 176.851 176.870 -0.091 0.000 1.195 78 L CA 1.073 55.835 54.840 -0.131 0.000 0.920 78 L CB 0.317 42.317 42.059 -0.099 0.000 1.173 78 L HN 0.610 nan 8.230 nan 0.000 0.489 79 Q N 7.432 127.189 119.800 -0.073 0.000 2.215 79 Q HA 0.400 4.741 4.340 0.001 0.000 0.256 79 Q C -1.746 174.253 176.000 -0.003 0.000 0.972 79 Q CA -1.978 53.803 55.803 -0.036 0.000 0.889 79 Q CB 0.648 29.371 28.738 -0.024 0.000 1.281 79 Q HN 0.447 nan 8.270 nan 0.000 0.456 80 P HA -0.135 nan 4.420 nan 0.000 0.223 80 P C 0.447 177.766 177.300 0.032 0.000 1.151 80 P CA 1.099 64.203 63.100 0.007 0.000 0.787 80 P CB 0.442 32.137 31.700 -0.008 0.000 0.788 81 E N -0.016 120.211 120.200 0.045 0.000 2.365 81 E HA -0.016 4.334 4.350 0.001 0.000 0.188 81 E C -0.088 176.585 176.600 0.122 0.000 1.102 81 E CA 0.315 56.757 56.400 0.070 0.000 0.927 81 E CB -0.604 29.136 29.700 0.067 0.000 1.073 81 E HN 0.214 nan 8.360 nan 0.000 0.467 82 D N 0.324 120.807 120.400 0.138 0.000 2.469 82 D HA 0.092 4.732 4.640 0.001 0.000 0.213 82 D C 0.014 176.465 176.300 0.252 0.000 1.135 82 D CA -0.169 53.982 54.000 0.252 0.000 0.834 82 D CB 0.955 41.892 40.800 0.229 0.000 1.009 82 D HN -0.023 nan 8.370 nan 0.000 0.507 83 V N 1.392 121.393 119.914 0.146 0.000 2.485 83 V HA 0.545 4.666 4.120 0.001 0.000 0.287 83 V C 0.645 176.799 176.094 0.100 0.000 1.022 83 V CA 0.166 62.542 62.300 0.128 0.000 1.067 83 V CB 0.283 32.155 31.823 0.082 0.000 0.967 83 V HN 0.296 nan 8.190 nan 0.000 0.479 84 A N 4.402 127.277 122.820 0.091 0.000 2.375 84 A HA 0.659 4.980 4.320 0.001 0.000 0.299 84 A C -0.488 176.999 177.584 -0.161 0.000 1.044 84 A CA -0.571 51.417 52.037 -0.082 0.000 0.585 84 A CB 0.717 19.573 19.000 -0.240 0.000 1.438 84 A HN 0.537 nan 8.150 nan 0.000 0.574 85 T N 0.477 114.842 114.554 -0.315 0.000 2.895 85 T HA 0.676 5.027 4.350 0.001 0.000 0.283 85 T C -1.498 172.814 174.700 -0.647 0.000 1.014 85 T CA 0.270 62.178 62.100 -0.321 0.000 1.037 85 T CB 0.534 69.249 68.868 -0.256 0.000 1.006 85 T HN 0.382 nan 8.240 nan 0.000 0.468 86 Y N 1.146 121.293 120.300 -0.255 0.000 2.376 86 Y HA 0.621 5.172 4.550 0.001 0.000 0.340 86 Y C -0.727 175.048 175.900 -0.208 0.000 0.965 86 Y CA -1.126 56.926 58.100 -0.080 0.000 1.078 86 Y CB 1.299 39.816 38.460 0.095 0.000 1.193 86 Y HN 0.508 nan 8.280 nan 0.000 0.452 87 F N 1.670 121.924 119.950 0.506 0.000 2.520 87 F HA 0.501 5.029 4.527 0.001 0.000 0.322 87 F C -0.253 175.758 175.800 0.351 0.000 1.103 87 F CA -1.231 57.023 58.000 0.423 0.000 0.926 87 F CB 1.324 40.574 39.000 0.416 0.000 1.154 87 F HN 0.410 nan 8.300 nan 0.000 0.453 88 c N 5.055 123.822 118.600 0.278 0.000 2.350 88 c HA 0.828 5.398 4.570 0.001 0.000 0.348 88 c C -0.812 173.203 174.090 -0.124 0.000 1.260 88 c CA -0.615 55.526 56.329 -0.313 0.000 1.966 88 c CB 0.120 42.340 42.510 -0.484 0.000 2.380 88 c HN 0.719 nan 8.230 nan 0.000 0.535 89 L N 5.998 127.051 121.223 -0.283 0.000 2.446 89 L HA 0.411 4.751 4.340 0.001 0.000 0.268 89 L C -0.481 176.244 176.870 -0.243 0.000 0.975 89 L CA 0.188 54.821 54.840 -0.345 0.000 0.848 89 L CB 1.363 43.195 42.059 -0.377 0.000 1.225 89 L HN 0.748 nan 8.230 nan 0.000 0.410 90 Q N 4.849 124.520 119.800 -0.214 0.000 2.294 90 Q HA 0.235 4.576 4.340 0.001 0.000 0.257 90 Q C -1.024 174.964 176.000 -0.020 0.000 0.955 90 Q CA 0.080 55.810 55.803 -0.122 0.000 0.936 90 Q CB 0.517 29.184 28.738 -0.118 0.000 1.188 90 Q HN 0.834 nan 8.270 nan 0.000 0.420 91 H N 4.719 123.721 119.070 -0.113 0.000 2.779 91 H HA 0.240 4.796 4.556 0.001 0.000 0.230 91 H C 0.216 175.442 175.328 -0.169 0.000 1.365 91 H CA -0.331 55.642 56.048 -0.125 0.000 1.086 91 H CB -0.365 29.323 29.762 -0.123 0.000 2.038 91 H HN 0.684 nan 8.280 nan 0.000 0.558 92 I N 0.164 120.561 120.570 -0.288 0.000 2.585 92 I HA 0.094 4.264 4.170 0.001 0.000 0.254 92 I C -0.309 175.673 176.117 -0.225 0.000 1.129 92 I CA 0.371 61.456 61.300 -0.359 0.000 1.455 92 I CB 0.504 38.442 38.000 -0.103 0.000 1.111 92 I HN 0.093 nan 8.210 nan 0.000 0.433 93 S N 0.430 116.056 115.700 -0.124 0.000 2.536 93 S HA 0.573 5.043 4.470 0.001 0.000 0.298 93 S C -0.639 173.927 174.600 -0.056 0.000 1.083 93 S CA -0.645 57.508 58.200 -0.079 0.000 0.995 93 S CB 1.924 65.094 63.200 -0.049 0.000 1.058 93 S HN 0.126 nan 8.310 nan 0.000 0.488 94 R N 2.423 122.895 120.500 -0.046 0.000 2.459 94 R HA 0.469 4.809 4.340 0.001 0.000 0.281 94 R C -2.221 174.065 176.300 -0.024 0.000 1.050 94 R CA -1.434 54.646 56.100 -0.032 0.000 1.055 94 R CB 0.021 30.303 30.300 -0.030 0.000 1.045 94 R HN 0.406 nan 8.270 nan 0.000 0.495 95 P HA 0.160 nan 4.420 nan 0.000 0.279 95 P C -0.959 176.330 177.300 -0.018 0.000 1.239 95 P CA -0.426 62.666 63.100 -0.013 0.000 0.789 95 P CB 0.864 32.562 31.700 -0.004 0.000 0.933 96 R N 0.989 121.474 120.500 -0.025 0.000 2.537 96 R HA 0.352 4.693 4.340 0.001 0.000 0.280 96 R C 0.643 176.913 176.300 -0.051 0.000 1.058 96 R CA 0.189 56.256 56.100 -0.055 0.000 1.057 96 R CB 0.047 30.296 30.300 -0.085 0.000 0.973 96 R HN 0.556 nan 8.270 nan 0.000 0.438 97 T N -0.390 114.114 114.554 -0.083 0.000 2.863 97 T HA 0.551 4.901 4.350 0.001 0.000 0.285 97 T C -0.452 174.195 174.700 -0.089 0.000 1.009 97 T CA -0.808 61.282 62.100 -0.017 0.000 0.989 97 T CB 0.947 69.822 68.868 0.011 0.000 1.004 97 T HN 0.211 nan 8.240 nan 0.000 0.455 98 F N 0.689 120.602 119.950 -0.061 0.000 2.450 98 F HA 0.700 5.227 4.527 0.001 0.000 0.328 98 F C 1.298 177.102 175.800 0.007 0.000 1.068 98 F CA -0.342 57.625 58.000 -0.054 0.000 1.007 98 F CB 1.274 40.172 39.000 -0.170 0.000 1.251 98 F HN 0.975 nan 8.300 nan 0.000 0.492 99 G N -0.674 108.302 108.800 0.294 0.000 2.528 99 G HA2 0.371 4.332 3.960 0.001 0.000 0.289 99 G HA3 0.371 4.332 3.960 0.001 0.000 0.289 99 G C 0.731 175.853 174.900 0.370 0.000 1.192 99 G CA -0.079 45.169 45.100 0.247 0.000 0.921 99 G HN 0.752 nan 8.290 nan 0.000 0.512 100 T N -2.186 112.533 114.554 0.275 0.000 2.977 100 T HA 0.302 4.652 4.350 0.001 0.000 0.271 100 T C 1.357 176.286 174.700 0.382 0.000 1.105 100 T CA 1.057 63.328 62.100 0.284 0.000 1.116 100 T CB -0.663 68.315 68.868 0.184 0.000 0.878 100 T HN 2.332 nan 8.240 nan 0.000 0.509 101 G N -0.374 108.621 108.800 0.325 0.000 2.692 101 G HA2 0.113 4.074 3.960 0.001 0.000 0.686 101 G HA3 0.113 4.074 3.960 0.001 0.000 0.686 101 G C -0.604 174.296 174.900 -0.000 0.000 1.243 101 G CA -0.549 44.512 45.100 -0.065 0.000 0.782 101 G HN 0.610 nan 8.290 nan 0.000 0.625 102 T N 1.753 116.286 114.554 -0.035 0.000 2.881 102 T HA 0.573 4.923 4.350 0.001 0.000 0.290 102 T C -0.047 174.714 174.700 0.102 0.000 1.000 102 T CA -0.645 61.511 62.100 0.092 0.000 0.978 102 T CB 1.854 70.816 68.868 0.156 0.000 0.997 102 T HN 0.708 nan 8.240 nan 0.000 0.443 103 K N 3.107 123.590 120.400 0.139 0.000 2.185 103 K HA 0.577 4.897 4.320 0.001 0.000 0.269 103 K C -1.241 175.418 176.600 0.099 0.000 0.987 103 K CA -0.785 55.605 56.287 0.171 0.000 0.865 103 K CB 0.612 33.276 32.500 0.273 0.000 1.090 103 K HN 0.278 nan 8.250 nan 0.000 0.450 104 L N 3.712 125.002 121.223 0.112 0.000 2.282 104 L HA 0.330 4.670 4.340 0.001 0.000 0.288 104 L C -0.108 176.782 176.870 0.033 0.000 1.033 104 L CA -0.092 54.748 54.840 0.000 0.000 0.807 104 L CB 1.401 43.522 42.059 0.103 0.000 1.209 104 L HN 0.647 nan 8.230 nan 0.000 0.423 105 E N 3.051 123.191 120.200 -0.100 0.000 2.166 105 E HA 0.422 4.772 4.350 0.001 0.000 0.275 105 E C -1.201 175.432 176.600 0.055 0.000 0.941 105 E CA -0.919 55.553 56.400 0.120 0.000 0.784 105 E CB 1.371 31.299 29.700 0.380 0.000 1.115 105 E HN 0.348 nan 8.360 nan 0.000 0.399 106 L N 4.257 125.521 121.223 0.069 0.000 2.331 106 L HA 0.274 4.615 4.340 0.001 0.000 0.278 106 L C 0.251 177.122 176.870 0.002 0.000 1.106 106 L CA 0.361 55.205 54.840 0.006 0.000 0.824 106 L CB 0.830 42.874 42.059 -0.026 0.000 1.142 106 L HN 0.591 nan 8.230 nan 0.000 0.443 107 K N 3.930 124.317 120.400 -0.021 0.000 2.138 107 K HA 0.524 4.844 4.320 0.001 0.000 0.251 107 K C -0.433 176.016 176.600 -0.252 0.000 1.015 107 K CA -0.430 55.830 56.287 -0.045 0.000 0.917 107 K CB 0.665 33.175 32.500 0.017 0.000 1.021 107 K HN 0.592 nan 8.250 nan 0.000 0.485 108 R N -0.263 119.942 120.500 -0.492 0.000 2.733 108 R HA 0.349 4.690 4.340 0.001 0.000 0.272 108 R C -1.500 174.577 176.300 -0.373 0.000 1.029 108 R CA -0.967 54.796 56.100 -0.561 0.000 0.888 108 R CB 1.654 31.387 30.300 -0.945 0.000 1.251 108 R HN 0.690 nan 8.270 nan 0.000 0.464 109 A N 1.698 124.395 122.820 -0.205 0.000 2.401 109 A HA 0.237 4.557 4.320 0.001 0.000 0.259 109 A C -0.110 177.501 177.584 0.045 0.000 1.103 109 A CA -0.429 51.579 52.037 -0.048 0.000 0.789 109 A CB 0.062 19.046 19.000 -0.027 0.000 1.035 109 A HN 0.597 nan 8.150 nan 0.000 0.491 110 N N 0.303 119.108 118.700 0.175 0.000 2.292 110 N HA 0.275 5.015 4.740 0.001 0.000 0.242 110 N C -0.149 175.502 175.510 0.235 0.000 1.243 110 N CA 1.297 54.525 53.050 0.296 0.000 0.851 110 N CB 0.423 39.041 38.487 0.219 0.000 1.093 110 N HN 0.863 nan 8.380 nan 0.000 0.450 111 A N 0.202 123.215 122.820 0.322 0.000 2.408 111 A HA 0.679 4.999 4.320 0.001 0.000 0.295 111 A C -0.509 177.228 177.584 0.254 0.000 1.040 111 A CA -0.763 51.412 52.037 0.229 0.000 0.707 111 A CB 1.048 20.153 19.000 0.174 0.000 1.235 111 A HN 0.704 nan 8.150 nan 0.000 0.418 112 A N 4.095 127.022 122.820 0.177 0.000 2.354 112 A HA 0.757 5.077 4.320 0.001 0.000 0.269 112 A C -2.175 175.455 177.584 0.077 0.000 1.109 112 A CA -1.309 50.807 52.037 0.133 0.000 0.800 112 A CB -0.141 18.924 19.000 0.107 0.000 1.045 112 A HN 0.620 nan 8.150 nan 0.000 0.489 113 P HA 0.208 nan 4.420 nan 0.000 0.282 113 P C -0.503 176.818 177.300 0.033 0.000 1.249 113 P CA -0.076 63.054 63.100 0.051 0.000 0.806 113 P CB 0.918 32.598 31.700 -0.034 0.000 0.984 114 T N 2.095 116.684 114.554 0.059 0.000 2.729 114 T HA 0.259 4.609 4.350 0.001 0.000 0.296 114 T C 0.310 175.033 174.700 0.038 0.000 0.928 114 T CA -0.127 61.998 62.100 0.042 0.000 1.045 114 T CB 0.116 69.015 68.868 0.053 0.000 0.902 114 T HN 0.107 nan 8.240 nan 0.000 0.500 115 V N 3.105 123.022 119.914 0.005 0.000 2.612 115 V HA 0.740 4.861 4.120 0.001 0.000 0.301 115 V C 0.237 176.320 176.094 -0.019 0.000 1.046 115 V CA -0.632 61.662 62.300 -0.009 0.000 0.946 115 V CB 2.020 33.814 31.823 -0.049 0.000 1.003 115 V HN 0.834 nan 8.190 nan 0.000 0.459 116 S N 3.036 118.726 115.700 -0.016 0.000 2.572 116 S HA 0.656 5.126 4.470 0.001 0.000 0.274 116 S C -1.211 173.287 174.600 -0.170 0.000 1.150 116 S CA -0.420 57.712 58.200 -0.114 0.000 0.944 116 S CB 1.251 64.446 63.200 -0.009 0.000 1.071 116 S HN 0.681 nan 8.310 nan 0.000 0.479 117 I N 4.024 124.389 120.570 -0.342 0.000 2.530 117 I HA 0.702 4.873 4.170 0.001 0.000 0.297 117 I C -1.842 173.958 176.117 -0.529 0.000 1.011 117 I CA -1.003 60.195 61.300 -0.170 0.000 1.107 117 I CB 1.018 39.076 38.000 0.097 0.000 1.285 117 I HN 0.621 nan 8.210 nan 0.000 0.436 118 F N 7.466 127.446 119.950 0.051 0.000 2.539 118 F HA 0.528 5.056 4.527 0.001 0.000 0.318 118 F C -2.242 173.430 175.800 -0.212 0.000 1.135 118 F CA -1.968 55.969 58.000 -0.104 0.000 0.915 118 F CB 1.623 40.592 39.000 -0.051 0.000 1.176 118 F HN 0.251 nan 8.300 nan 0.000 0.440 119 P HA 0.272 nan 4.420 nan 0.000 0.276 119 P C -2.714 174.459 177.300 -0.213 0.000 1.252 119 P CA -1.577 61.200 63.100 -0.538 0.000 0.802 119 P CB 0.445 31.562 31.700 -0.971 0.000 1.035 120 P HA 0.044 nan 4.420 nan 0.000 0.270 120 P C 0.221 177.419 177.300 -0.170 0.000 1.223 120 P CA 0.185 63.124 63.100 -0.269 0.000 0.785 120 P CB 0.195 31.590 31.700 -0.509 0.000 0.923 121 S N 0.341 115.962 115.700 -0.133 0.000 2.580 121 S HA 0.086 4.556 4.470 0.001 0.000 0.274 121 S C 1.316 175.870 174.600 -0.077 0.000 1.329 121 S CA -0.158 57.990 58.200 -0.087 0.000 1.036 121 S CB -0.110 63.043 63.200 -0.078 0.000 0.919 121 S HN 0.409 nan 8.310 nan 0.000 0.515 122 T N 4.099 118.626 114.554 -0.045 0.000 2.833 122 T HA -0.089 4.261 4.350 0.001 0.000 0.269 122 T C 1.499 176.180 174.700 -0.033 0.000 1.054 122 T CA 1.684 63.767 62.100 -0.028 0.000 1.135 122 T CB -0.251 68.612 68.868 -0.009 0.000 0.869 122 T HN 0.741 nan 8.240 nan 0.000 0.466 123 E N 1.075 121.252 120.200 -0.038 0.000 2.047 123 E HA -0.183 4.167 4.350 0.001 0.000 0.191 123 E C 2.345 178.917 176.600 -0.047 0.000 0.987 123 E CA 0.872 57.250 56.400 -0.037 0.000 0.799 123 E CB -0.218 29.460 29.700 -0.037 0.000 0.752 123 E HN 0.510 nan 8.360 nan 0.000 0.449 124 Q N 0.961 120.721 119.800 -0.066 0.000 2.135 124 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 124 Q C 2.274 178.229 176.000 -0.075 0.000 0.981 124 Q CA 1.009 56.766 55.803 -0.077 0.000 0.856 124 Q CB -0.015 28.660 28.738 -0.105 0.000 0.902 124 Q HN 0.300 nan 8.270 nan 0.000 0.425 125 L N 0.090 121.266 121.223 -0.079 0.000 1.994 125 L HA -0.153 4.188 4.340 0.001 0.000 0.208 125 L C 2.397 179.252 176.870 -0.024 0.000 1.071 125 L CA 0.992 55.797 54.840 -0.058 0.000 0.745 125 L CB -0.680 41.354 42.059 -0.042 0.000 0.892 125 L HN 0.274 nan 8.230 nan 0.000 0.431 126 A N -0.689 122.120 122.820 -0.019 0.000 2.298 126 A HA -0.193 4.128 4.320 0.001 0.000 0.215 126 A C 1.788 179.365 177.584 -0.012 0.000 1.193 126 A CA 1.901 53.933 52.037 -0.009 0.000 0.697 126 A CB -0.878 18.116 19.000 -0.010 0.000 0.774 126 A HN 0.581 nan 8.150 nan 0.000 0.492 127 T N -6.032 108.511 114.554 -0.019 0.000 3.231 127 T HA 0.438 4.789 4.350 0.001 0.000 0.292 127 T C 1.132 175.822 174.700 -0.017 0.000 1.001 127 T CA 0.935 63.024 62.100 -0.018 0.000 0.920 127 T CB -0.127 68.726 68.868 -0.025 0.000 1.140 127 T HN 1.712 nan 8.240 nan 0.000 0.525 128 G N 0.229 109.022 108.800 -0.012 0.000 2.166 128 G HA2 -0.037 3.923 3.960 0.001 0.000 0.260 128 G HA3 -0.037 3.923 3.960 0.001 0.000 0.260 128 G C 0.451 175.342 174.900 -0.015 0.000 0.986 128 G CA -0.002 45.096 45.100 -0.004 0.000 0.683 128 G HN 1.196 nan 8.290 nan 0.000 0.527 129 G N -1.441 107.335 108.800 -0.040 0.000 2.537 129 G HA2 0.953 4.913 3.960 0.001 0.000 0.323 129 G HA3 0.953 4.913 3.960 0.001 0.000 0.323 129 G C -0.454 174.379 174.900 -0.111 0.000 1.207 129 G CA -0.166 44.898 45.100 -0.060 0.000 0.976 129 G HN 1.735 nan 8.290 nan 0.000 0.487 130 A N 0.169 122.901 122.820 -0.148 0.000 2.500 130 A HA 0.678 4.998 4.320 0.001 0.000 0.288 130 A C -0.553 176.877 177.584 -0.255 0.000 1.045 130 A CA -0.439 51.434 52.037 -0.274 0.000 0.830 130 A CB 1.105 19.845 19.000 -0.433 0.000 1.337 130 A HN 0.859 nan 8.150 nan 0.000 0.400 131 S N 0.920 116.475 115.700 -0.242 0.000 2.473 131 S HA 0.657 5.128 4.470 0.001 0.000 0.307 131 S C -0.142 174.326 174.600 -0.219 0.000 1.094 131 S CA -0.554 57.519 58.200 -0.211 0.000 1.070 131 S CB 1.610 64.724 63.200 -0.143 0.000 1.019 131 S HN 0.738 nan 8.310 nan 0.000 0.480 132 V N 3.382 123.141 119.914 -0.259 0.000 2.532 132 V HA 0.567 4.688 4.120 0.001 0.000 0.295 132 V C -0.253 175.828 176.094 -0.021 0.000 1.041 132 V CA -0.614 61.601 62.300 -0.142 0.000 0.926 132 V CB 1.589 33.269 31.823 -0.239 0.000 0.992 132 V HN 0.667 nan 8.190 nan 0.000 0.457 133 V N 3.039 123.106 119.914 0.255 0.000 2.604 133 V HA 0.467 4.587 4.120 0.001 0.000 0.305 133 V C -0.463 175.991 176.094 0.599 0.000 1.043 133 V CA -0.515 62.012 62.300 0.379 0.000 0.888 133 V CB 1.889 33.839 31.823 0.213 0.000 0.995 133 V HN 1.013 nan 8.190 nan 0.000 0.429 134 c N 6.750 125.688 118.600 0.562 0.000 2.344 134 c HA 0.688 5.259 4.570 0.001 0.000 0.326 134 c C -0.515 173.726 174.090 0.251 0.000 1.201 134 c CA -0.560 55.973 56.329 0.340 0.000 1.410 134 c CB -0.556 41.984 42.510 0.050 0.000 2.070 134 c HN 0.854 nan 8.230 nan 0.000 0.445 135 L N 6.660 128.048 121.223 0.274 0.000 2.275 135 L HA 0.563 4.903 4.340 0.001 0.000 0.288 135 L C 0.245 177.204 176.870 0.148 0.000 1.046 135 L CA -0.084 54.888 54.840 0.219 0.000 0.805 135 L CB 1.265 43.480 42.059 0.261 0.000 1.193 135 L HN 0.492 nan 8.230 nan 0.000 0.426 136 M N 4.836 124.517 119.600 0.135 0.000 2.016 136 M HA 0.368 4.848 4.480 0.001 0.000 0.315 136 M C -1.096 175.349 176.300 0.242 0.000 0.930 136 M CA -0.120 55.243 55.300 0.105 0.000 0.899 136 M CB 0.546 33.156 32.600 0.016 0.000 1.401 136 M HN 0.639 nan 8.290 nan 0.000 0.386 137 N N 2.205 121.029 118.700 0.207 0.000 2.443 137 N HA 0.392 5.132 4.740 0.001 0.000 0.293 137 N C -0.599 175.035 175.510 0.208 0.000 1.159 137 N CA -0.853 52.325 53.050 0.213 0.000 0.904 137 N CB 1.011 39.573 38.487 0.125 0.000 1.214 137 N HN 0.261 nan 8.380 nan 0.000 0.513 138 K N 0.397 120.853 120.400 0.093 0.000 3.689 138 K HA -0.197 4.123 4.320 0.001 0.000 0.276 138 K C -1.331 175.317 176.600 0.081 0.000 0.932 138 K CA 0.595 56.891 56.287 0.014 0.000 0.758 138 K CB -1.693 30.822 32.500 0.025 0.000 1.500 138 K HN 0.479 nan 8.250 nan 0.000 0.448 139 F N -1.541 118.432 119.950 0.038 0.000 2.575 139 F HA 0.823 5.350 4.527 0.001 0.000 0.330 139 F C -0.422 175.499 175.800 0.201 0.000 1.056 139 F CA -1.503 56.505 58.000 0.013 0.000 0.964 139 F CB 1.376 40.237 39.000 -0.232 0.000 1.258 139 F HN 0.032 nan 8.300 nan 0.000 0.484 140 Y N 1.766 122.315 120.300 0.415 0.000 2.474 140 Y HA 0.444 4.994 4.550 0.001 0.000 0.326 140 Y C -3.027 173.208 175.900 0.558 0.000 1.160 140 Y CA -2.184 56.173 58.100 0.428 0.000 1.056 140 Y CB 2.198 40.758 38.460 0.166 0.000 1.330 140 Y HN 0.586 nan 8.280 nan 0.000 0.447 141 P HA 0.134 nan 4.420 nan 0.000 0.275 141 P C 0.159 177.534 177.300 0.126 0.000 1.266 141 P CA -0.120 62.572 63.100 -0.680 0.000 0.793 141 P CB 1.135 32.569 31.700 -0.444 0.000 1.074 142 R N 0.105 120.621 120.500 0.026 0.000 2.200 142 R HA -0.121 4.219 4.340 0.001 0.000 0.234 142 R C -0.317 176.061 176.300 0.130 0.000 1.127 142 R CA 1.167 57.286 56.100 0.032 0.000 0.989 142 R CB -0.550 29.409 30.300 -0.569 0.000 0.869 142 R HN 0.513 nan 8.270 nan 0.000 0.459 143 D N 0.297 120.727 120.400 0.051 0.000 2.390 143 D HA 0.295 4.936 4.640 0.001 0.000 0.249 143 D C -0.188 176.157 176.300 0.075 0.000 1.144 143 D CA 0.498 54.506 54.000 0.014 0.000 0.880 143 D CB 1.280 42.054 40.800 -0.044 0.000 1.182 143 D HN 0.198 nan 8.370 nan 0.000 0.451 144 I N 0.132 120.694 120.570 -0.013 0.000 3.033 144 I HA 0.433 4.603 4.170 0.001 0.000 0.306 144 I C -1.656 174.396 176.117 -0.108 0.000 1.473 144 I CA -0.438 60.809 61.300 -0.088 0.000 0.951 144 I CB 1.621 39.377 38.000 -0.407 0.000 1.338 144 I HN 0.505 nan 8.210 nan 0.000 0.518 145 S N 3.284 118.909 115.700 -0.124 0.000 2.533 145 S HA 0.835 5.305 4.470 0.001 0.000 0.271 145 S C -1.582 172.944 174.600 -0.123 0.000 1.143 145 S CA -0.652 57.490 58.200 -0.096 0.000 0.891 145 S CB 1.700 64.861 63.200 -0.065 0.000 1.105 145 S HN 0.513 nan 8.310 nan 0.000 0.468 146 V N 2.160 122.008 119.914 -0.111 0.000 2.680 146 V HA 0.693 4.814 4.120 0.001 0.000 0.309 146 V C -0.421 175.591 176.094 -0.137 0.000 1.052 146 V CA -0.691 61.513 62.300 -0.159 0.000 0.908 146 V CB 1.905 33.627 31.823 -0.168 0.000 1.001 146 V HN 0.964 nan 8.190 nan 0.000 0.431 147 K N 2.290 122.567 120.400 -0.205 0.000 2.501 147 K HA 0.453 4.773 4.320 0.001 0.000 0.252 147 K C -1.798 174.664 176.600 -0.230 0.000 0.934 147 K CA -0.541 55.672 56.287 -0.124 0.000 0.797 147 K CB 2.504 34.971 32.500 -0.054 0.000 1.270 147 K HN 0.602 nan 8.250 nan 0.000 0.431 148 W N 2.008 123.320 121.300 0.020 0.000 2.448 148 W HA 0.400 5.060 4.660 0.001 0.000 0.339 148 W C -0.127 176.397 176.519 0.009 0.000 1.124 148 W CA -0.295 57.071 57.345 0.035 0.000 1.262 148 W CB 1.181 30.675 29.460 0.058 0.000 1.251 148 W HN 0.175 nan 8.180 nan 0.000 0.597 149 K N 3.531 124.092 120.400 0.268 0.000 2.615 149 K HA 0.376 4.696 4.320 0.001 0.000 0.249 149 K C -1.250 175.367 176.600 0.029 0.000 0.977 149 K CA -0.664 55.685 56.287 0.103 0.000 0.833 149 K CB 1.701 34.216 32.500 0.026 0.000 1.208 149 K HN 0.322 nan 8.250 nan 0.000 0.443 150 I N 3.366 123.889 120.570 -0.078 0.000 2.304 150 I HA 0.087 4.258 4.170 0.001 0.000 0.291 150 I C -0.284 175.689 176.117 -0.240 0.000 1.018 150 I CA -0.179 60.922 61.300 -0.333 0.000 1.260 150 I CB 0.733 38.430 38.000 -0.505 0.000 1.390 150 I HN 0.672 nan 8.210 nan 0.000 0.475 151 D N 5.754 126.003 120.400 -0.253 0.000 2.705 151 D HA -0.181 4.460 4.640 0.001 0.000 0.240 151 D C 1.136 177.387 176.300 -0.081 0.000 1.137 151 D CA 1.238 55.155 54.000 -0.139 0.000 0.677 151 D CB -0.978 39.781 40.800 -0.068 0.000 1.049 151 D HN 1.133 nan 8.370 nan 0.000 0.427 152 G N -0.840 107.915 108.800 -0.075 0.000 2.257 152 G HA2 -0.363 3.597 3.960 0.001 0.000 0.267 152 G HA3 -0.363 3.597 3.960 0.001 0.000 0.267 152 G C 0.548 175.430 174.900 -0.030 0.000 0.984 152 G CA 0.906 45.979 45.100 -0.045 0.000 0.626 152 G HN 0.540 nan 8.290 nan 0.000 0.540 153 T N 1.408 115.943 114.554 -0.033 0.000 2.733 153 T HA 0.470 4.821 4.350 0.001 0.000 0.294 153 T C 0.304 175.005 174.700 0.002 0.000 0.956 153 T CA -0.111 61.979 62.100 -0.016 0.000 0.987 153 T CB 1.621 70.481 68.868 -0.014 0.000 0.920 153 T HN 0.467 nan 8.240 nan 0.000 0.470 154 E N 2.299 122.508 120.200 0.014 0.000 2.508 154 E HA 0.059 4.409 4.350 0.001 0.000 0.266 154 E C 0.214 176.843 176.600 0.048 0.000 1.010 154 E CA 0.147 56.570 56.400 0.039 0.000 0.955 154 E CB 0.476 30.193 29.700 0.028 0.000 0.946 154 E HN 0.336 nan 8.360 nan 0.000 0.454 155 R N 2.336 122.890 120.500 0.090 0.000 2.836 155 R HA 0.451 4.791 4.340 0.001 0.000 0.269 155 R C -1.764 174.589 176.300 0.088 0.000 1.010 155 R CA -0.734 55.411 56.100 0.076 0.000 0.930 155 R CB 1.490 31.834 30.300 0.074 0.000 1.218 155 R HN 0.514 nan 8.270 nan 0.000 0.473 156 N N 0.475 119.204 118.700 0.048 0.000 2.655 156 N HA 0.405 5.145 4.740 0.001 0.000 0.277 156 N C -1.343 174.176 175.510 0.014 0.000 1.177 156 N CA 0.161 53.238 53.050 0.044 0.000 0.882 156 N CB 1.863 40.377 38.487 0.045 0.000 1.481 156 N HN 0.769 nan 8.380 nan 0.000 0.547 157 G N 0.803 109.601 108.800 -0.002 0.000 5.371 157 G HA2 0.126 4.086 3.960 0.001 0.000 0.208 157 G HA3 0.126 4.086 3.960 0.001 0.000 0.208 157 G C -0.240 174.634 174.900 -0.043 0.000 0.815 157 G CA -0.041 45.045 45.100 -0.023 0.000 0.735 157 G HN 0.298 nan 8.290 nan 0.000 0.284 158 V N 0.578 120.486 119.914 -0.009 0.000 3.083 158 V HA 0.686 4.806 4.120 0.001 0.000 0.306 158 V C -0.096 176.022 176.094 0.041 0.000 1.077 158 V CA -0.496 61.814 62.300 0.016 0.000 1.073 158 V CB 1.789 33.702 31.823 0.151 0.000 1.081 158 V HN 0.175 nan 8.190 nan 0.000 0.474 159 L N 2.960 124.223 121.223 0.067 0.000 2.476 159 L HA 0.478 4.818 4.340 0.001 0.000 0.269 159 L C -0.451 176.480 176.870 0.101 0.000 0.965 159 L CA 0.116 54.993 54.840 0.062 0.000 0.845 159 L CB 1.674 43.751 42.059 0.029 0.000 1.259 159 L HN 0.727 nan 8.230 nan 0.000 0.403 160 N N 1.467 120.220 118.700 0.087 0.000 2.432 160 N HA 0.812 5.552 4.740 0.001 0.000 0.292 160 N C -1.237 174.315 175.510 0.069 0.000 1.193 160 N CA -0.775 52.330 53.050 0.092 0.000 0.878 160 N CB 2.093 40.627 38.487 0.080 0.000 1.252 160 N HN 0.403 nan 8.380 nan 0.000 0.520 161 S N 0.605 116.350 115.700 0.075 0.000 2.562 161 S HA 0.417 4.887 4.470 0.001 0.000 0.274 161 S C -1.548 173.099 174.600 0.078 0.000 1.160 161 S CA -0.734 57.503 58.200 0.062 0.000 0.933 161 S CB 0.715 63.949 63.200 0.057 0.000 1.100 161 S HN 0.386 nan 8.310 nan 0.000 0.468 162 V N 2.245 122.197 119.914 0.064 0.000 2.656 162 V HA 0.898 5.019 4.120 0.001 0.000 0.307 162 V C 0.459 176.591 176.094 0.064 0.000 1.051 162 V CA -0.301 62.048 62.300 0.081 0.000 0.893 162 V CB 0.933 32.785 31.823 0.050 0.000 0.999 162 V HN 0.988 nan 8.190 nan 0.000 0.426 163 T N 1.058 115.664 114.554 0.087 0.000 2.753 163 T HA 0.410 4.761 4.350 0.001 0.000 0.309 163 T C -0.111 174.671 174.700 0.136 0.000 1.043 163 T CA 0.142 62.297 62.100 0.090 0.000 0.964 163 T CB 0.844 69.759 68.868 0.079 0.000 1.206 163 T HN 0.912 nan 8.240 nan 0.000 0.528 164 D N -1.006 119.482 120.400 0.147 0.000 2.385 164 D HA 0.225 4.866 4.640 0.001 0.000 0.254 164 D C -0.301 176.146 176.300 0.246 0.000 1.053 164 D CA -0.580 53.549 54.000 0.214 0.000 0.992 164 D CB 1.183 42.062 40.800 0.133 0.000 1.145 164 D HN 0.635 nan 8.370 nan 0.000 0.523 165 Q N 1.180 121.149 119.800 0.283 0.000 2.286 165 Q HA -0.027 4.313 4.340 0.001 0.000 0.290 165 Q C -0.661 175.284 176.000 -0.092 0.000 1.049 165 Q CA -0.009 55.712 55.803 -0.137 0.000 0.923 165 Q CB 0.554 29.220 28.738 -0.120 0.000 1.183 165 Q HN 0.391 nan 8.270 nan 0.000 0.383 166 D N 1.849 122.153 120.400 -0.160 0.000 2.390 166 D HA -0.037 4.603 4.640 0.001 0.000 0.249 166 D C 0.643 176.899 176.300 -0.074 0.000 1.144 166 D CA 0.245 54.193 54.000 -0.088 0.000 0.880 166 D CB 1.096 41.840 40.800 -0.094 0.000 1.182 166 D HN 0.675 nan 8.370 nan 0.000 0.451 167 S N 2.546 118.223 115.700 -0.038 0.000 2.547 167 S HA -0.054 4.416 4.470 0.001 0.000 0.235 167 S C 1.432 176.011 174.600 -0.035 0.000 0.980 167 S CA 0.676 58.859 58.200 -0.029 0.000 0.941 167 S CB 0.119 63.313 63.200 -0.010 0.000 0.763 167 S HN 0.469 nan 8.310 nan 0.000 0.532 168 A N 1.937 124.731 122.820 -0.043 0.000 2.035 168 A HA 0.241 4.562 4.320 0.001 0.000 0.208 168 A C 1.501 179.053 177.584 -0.053 0.000 1.206 168 A CA 0.739 52.752 52.037 -0.040 0.000 0.773 168 A CB 0.160 19.142 19.000 -0.030 0.000 0.878 168 A HN 0.656 nan 8.150 nan 0.000 0.469 169 D N -3.299 117.056 120.400 -0.074 0.000 2.530 169 D HA 0.133 4.774 4.640 0.001 0.000 0.253 169 D C 0.251 176.473 176.300 -0.130 0.000 1.338 169 D CA 0.749 54.697 54.000 -0.086 0.000 0.806 169 D CB -0.530 40.229 40.800 -0.067 0.000 1.160 169 D HN 0.001 nan 8.370 nan 0.000 0.514 170 S N -0.477 115.135 115.700 -0.148 0.000 3.521 170 S HA -0.184 4.286 4.470 0.001 0.000 0.328 170 S C 0.663 175.084 174.600 -0.298 0.000 1.165 170 S CA 1.203 59.277 58.200 -0.210 0.000 0.941 170 S CB -2.488 60.590 63.200 -0.203 0.000 0.951 170 S HN 0.865 nan 8.310 nan 0.000 0.539 171 T N -1.612 112.775 114.554 -0.279 0.000 2.880 171 T HA 0.754 5.105 4.350 0.001 0.000 0.279 171 T C -0.383 173.975 174.700 -0.571 0.000 0.990 171 T CA -0.577 61.332 62.100 -0.318 0.000 0.938 171 T CB 0.856 69.621 68.868 -0.171 0.000 1.206 171 T HN 0.126 nan 8.240 nan 0.000 0.573 172 Y N -0.840 119.176 120.300 -0.473 0.000 2.536 172 Y HA 0.672 5.223 4.550 0.001 0.000 0.347 172 Y C 0.257 175.619 175.900 -0.897 0.000 1.000 172 Y CA -0.984 56.709 58.100 -0.679 0.000 1.051 172 Y CB 2.639 40.564 38.460 -0.891 0.000 1.259 172 Y HN 0.794 nan 8.280 nan 0.000 0.468 173 S N 2.857 118.432 115.700 -0.209 0.000 2.599 173 S HA 0.756 5.226 4.470 0.001 0.000 0.294 173 S C -1.244 173.500 174.600 0.240 0.000 1.094 173 S CA -0.885 57.342 58.200 0.045 0.000 0.931 173 S CB 2.002 65.238 63.200 0.060 0.000 1.093 173 S HN 0.657 nan 8.310 nan 0.000 0.488 174 M N 1.840 121.658 119.600 0.363 0.000 2.484 174 M HA 0.604 5.084 4.480 0.001 0.000 0.289 174 M C -1.613 174.795 176.300 0.179 0.000 1.206 174 M CA -0.327 55.132 55.300 0.266 0.000 0.892 174 M CB 2.134 34.914 32.600 0.300 0.000 1.712 174 M HN 0.627 nan 8.290 nan 0.000 0.462 175 S N 1.895 117.681 115.700 0.143 0.000 2.532 175 S HA 0.692 5.162 4.470 0.001 0.000 0.299 175 S C -1.515 173.179 174.600 0.156 0.000 1.105 175 S CA -0.442 57.843 58.200 0.141 0.000 1.018 175 S CB 1.757 65.023 63.200 0.110 0.000 1.021 175 S HN 0.727 nan 8.310 nan 0.000 0.483 176 S N 3.049 118.880 115.700 0.218 0.000 2.532 176 S HA 0.709 5.179 4.470 0.001 0.000 0.299 176 S C -0.839 174.019 174.600 0.431 0.000 1.105 176 S CA -0.326 58.063 58.200 0.315 0.000 1.018 176 S CB 1.569 64.976 63.200 0.346 0.000 1.021 176 S HN 0.708 nan 8.310 nan 0.000 0.483 177 T N 5.116 119.834 114.554 0.273 0.000 2.829 177 T HA 0.521 4.871 4.350 0.001 0.000 0.280 177 T C -1.359 173.224 174.700 -0.195 0.000 0.999 177 T CA -0.517 61.622 62.100 0.065 0.000 0.983 177 T CB 1.104 69.983 68.868 0.019 0.000 0.968 177 T HN 0.549 nan 8.240 nan 0.000 0.446 178 L N 3.694 124.612 121.223 -0.508 0.000 2.388 178 L HA 0.553 4.893 4.340 0.001 0.000 0.267 178 L C -0.680 175.955 176.870 -0.392 0.000 0.995 178 L CA -0.324 54.102 54.840 -0.691 0.000 0.864 178 L CB 1.069 42.245 42.059 -1.473 0.000 1.216 178 L HN 0.549 nan 8.230 nan 0.000 0.430 179 S N 6.264 121.823 115.700 -0.234 0.000 2.457 179 S HA 0.768 5.239 4.470 0.001 0.000 0.289 179 S C -0.102 174.432 174.600 -0.110 0.000 1.163 179 S CA -0.397 57.710 58.200 -0.156 0.000 1.078 179 S CB 1.222 64.359 63.200 -0.106 0.000 0.987 179 S HN 0.548 nan 8.310 nan 0.000 0.482 180 L N 1.625 122.797 121.223 -0.086 0.000 2.303 180 L HA 0.628 4.968 4.340 0.001 0.000 0.256 180 L C 0.530 177.400 176.870 -0.001 0.000 1.034 180 L CA -1.210 53.620 54.840 -0.016 0.000 0.832 180 L CB 1.867 43.958 42.059 0.052 0.000 1.403 180 L HN 0.582 nan 8.230 nan 0.000 0.419 181 T N -3.106 111.472 114.554 0.039 0.000 2.882 181 T HA 0.165 4.515 4.350 0.001 0.000 0.287 181 T C 0.802 175.553 174.700 0.084 0.000 1.014 181 T CA -0.467 61.658 62.100 0.041 0.000 1.049 181 T CB 1.592 70.489 68.868 0.049 0.000 1.001 181 T HN 0.761 nan 8.240 nan 0.000 0.525 182 K N 1.061 121.502 120.400 0.067 0.000 2.032 182 K HA -0.131 4.189 4.320 0.001 0.000 0.209 182 K C 2.419 179.121 176.600 0.171 0.000 1.048 182 K CA 1.430 57.786 56.287 0.115 0.000 0.927 182 K CB -0.949 31.592 32.500 0.069 0.000 0.712 182 K HN 0.750 nan 8.250 nan 0.000 0.441 183 A N 1.490 124.378 122.820 0.114 0.000 1.859 183 A HA -0.270 4.051 4.320 0.001 0.000 0.217 183 A C 1.957 179.621 177.584 0.132 0.000 1.198 183 A CA 2.354 54.452 52.037 0.102 0.000 0.629 183 A CB -1.096 17.945 19.000 0.068 0.000 0.830 183 A HN 0.581 nan 8.150 nan 0.000 0.446 184 D N -2.364 118.127 120.400 0.151 0.000 2.144 184 D HA -0.164 4.476 4.640 0.001 0.000 0.199 184 D C 1.704 178.189 176.300 0.308 0.000 0.984 184 D CA 1.355 55.480 54.000 0.208 0.000 0.834 184 D CB -0.286 40.616 40.800 0.170 0.000 0.955 184 D HN 0.539 nan 8.370 nan 0.000 0.465 185 Y N 1.106 121.504 120.300 0.164 0.000 2.274 185 Y HA -0.147 4.403 4.550 0.001 0.000 0.290 185 Y C 1.916 177.972 175.900 0.260 0.000 1.145 185 Y CA 1.636 59.859 58.100 0.205 0.000 1.203 185 Y CB -0.136 38.357 38.460 0.056 0.000 0.984 185 Y HN 0.066 nan 8.280 nan 0.000 0.533 186 Q N -0.695 119.182 119.800 0.127 0.000 2.389 186 Q HA -0.038 4.302 4.340 0.001 0.000 0.204 186 Q C 1.697 177.688 176.000 -0.015 0.000 0.944 186 Q CA 1.004 56.816 55.803 0.014 0.000 0.908 186 Q CB -0.016 28.774 28.738 0.085 0.000 1.002 186 Q HN 0.527 nan 8.270 nan 0.000 0.493 187 S N -0.540 115.168 115.700 0.013 0.000 2.679 187 S HA 0.121 4.592 4.470 0.001 0.000 0.233 187 S C -0.284 174.089 174.600 -0.378 0.000 0.951 187 S CA -0.415 57.701 58.200 -0.140 0.000 0.973 187 S CB -0.053 63.053 63.200 -0.156 0.000 0.778 187 S HN 0.241 nan 8.310 nan 0.000 0.477 188 H N -0.638 118.361 119.070 -0.119 0.000 2.941 188 H HA 0.599 5.155 4.556 0.001 0.000 0.344 188 H C 0.015 175.197 175.328 -0.242 0.000 1.235 188 H CA -1.014 54.910 56.048 -0.207 0.000 1.149 188 H CB 1.199 30.777 29.762 -0.307 0.000 1.885 188 H HN 0.108 nan 8.280 nan 0.000 0.558 189 N N -0.568 118.025 118.700 -0.177 0.000 2.559 189 N HA 0.106 4.847 4.740 0.001 0.000 0.247 189 N C -0.824 174.535 175.510 -0.252 0.000 1.063 189 N CA -0.257 52.691 53.050 -0.170 0.000 0.876 189 N CB 1.259 39.680 38.487 -0.110 0.000 1.608 189 N HN 0.322 nan 8.380 nan 0.000 0.467 190 L N 1.522 122.540 121.223 -0.341 0.000 2.276 190 L HA 0.493 4.833 4.340 0.001 0.000 0.286 190 L C -1.476 175.118 176.870 -0.459 0.000 1.024 190 L CA -0.751 53.897 54.840 -0.321 0.000 0.826 190 L CB 0.370 42.325 42.059 -0.172 0.000 1.211 190 L HN 0.052 nan 8.230 nan 0.000 0.422 191 Y N 2.981 123.027 120.300 -0.422 0.000 2.334 191 Y HA 0.607 5.157 4.550 0.001 0.000 0.328 191 Y C 0.407 176.280 175.900 -0.044 0.000 1.130 191 Y CA -0.286 57.677 58.100 -0.228 0.000 1.163 191 Y CB 2.087 40.328 38.460 -0.364 0.000 1.207 191 Y HN 0.506 nan 8.280 nan 0.000 0.471 192 T N 1.705 116.410 114.554 0.252 0.000 2.933 192 T HA 0.301 4.651 4.350 0.001 0.000 0.305 192 T C -1.588 173.059 174.700 -0.087 0.000 1.092 192 T CA -0.661 61.501 62.100 0.103 0.000 1.008 192 T CB 1.313 70.186 68.868 0.009 0.000 1.102 192 T HN 0.708 nan 8.240 nan 0.000 0.469 193 c N 3.701 122.138 118.600 -0.271 0.000 2.293 193 c HA 0.657 5.228 4.570 0.001 0.000 0.323 193 c C -0.245 173.657 174.090 -0.315 0.000 1.240 193 c CA -0.302 55.681 56.329 -0.577 0.000 1.497 193 c CB -0.360 41.779 42.510 -0.617 0.000 2.171 193 c HN 0.957 nan 8.230 nan 0.000 0.465 194 Q N 4.449 124.074 119.800 -0.293 0.000 2.333 194 Q HA 0.711 5.051 4.340 0.001 0.000 0.267 194 Q C -1.166 174.722 176.000 -0.187 0.000 1.012 194 Q CA -0.393 55.302 55.803 -0.181 0.000 0.824 194 Q CB 2.015 30.678 28.738 -0.126 0.000 1.290 194 Q HN 0.762 nan 8.270 nan 0.000 0.449 195 V N 2.802 122.624 119.914 -0.153 0.000 2.823 195 V HA 0.772 4.892 4.120 0.001 0.000 0.312 195 V C -1.567 174.463 176.094 -0.106 0.000 1.072 195 V CA -0.455 61.752 62.300 -0.155 0.000 0.937 195 V CB 2.158 33.864 31.823 -0.195 0.000 1.013 195 V HN 0.598 nan 8.190 nan 0.000 0.430 196 V N 5.773 125.632 119.914 -0.092 0.000 2.443 196 V HA 0.449 4.569 4.120 0.001 0.000 0.293 196 V C -0.400 175.689 176.094 -0.007 0.000 1.021 196 V CA -0.381 61.892 62.300 -0.045 0.000 0.848 196 V CB 1.219 33.014 31.823 -0.046 0.000 0.998 196 V HN 1.050 nan 8.190 nan 0.000 0.424 197 H N 4.762 123.765 119.070 -0.111 0.000 2.700 197 H HA 0.312 4.868 4.556 0.001 0.000 0.269 197 H C -0.124 175.168 175.328 -0.061 0.000 1.222 197 H CA -1.193 54.787 56.048 -0.113 0.000 1.254 197 H CB 0.623 30.327 29.762 -0.096 0.000 1.413 197 H HN 0.489 nan 8.280 nan 0.000 0.507 198 K N 3.858 124.187 120.400 -0.118 0.000 1.895 198 K HA -0.050 4.270 4.320 0.001 0.000 0.229 198 K C 0.167 176.606 176.600 -0.268 0.000 1.161 198 K CA 0.926 57.126 56.287 -0.146 0.000 1.288 198 K CB -0.640 31.794 32.500 -0.109 0.000 0.962 198 K HN 0.916 nan 8.250 nan 0.000 0.326 199 T N -3.950 110.475 114.554 -0.215 0.000 2.618 199 T HA -0.119 4.232 4.350 0.001 0.000 0.160 199 T C 1.081 175.729 174.700 -0.087 0.000 2.638 199 T CA -0.199 61.783 62.100 -0.197 0.000 0.995 199 T CB -0.844 67.809 68.868 -0.359 0.000 2.550 199 T HN 0.062 nan 8.240 nan 0.000 0.261 200 S N 0.872 116.563 115.700 -0.016 0.000 2.861 200 S HA -0.228 4.242 4.470 0.001 0.000 0.369 200 S C 0.812 175.457 174.600 0.076 0.000 1.502 200 S CA 2.714 60.987 58.200 0.121 0.000 1.048 200 S CB -1.051 62.355 63.200 0.343 0.000 1.124 200 S HN 1.642 nan 8.310 nan 0.000 0.453 201 S N -2.591 113.143 115.700 0.055 0.000 2.565 201 S HA 0.628 5.098 4.470 0.001 0.000 0.269 201 S C 0.370 174.978 174.600 0.013 0.000 1.153 201 S CA -0.024 58.195 58.200 0.033 0.000 0.835 201 S CB 1.787 65.009 63.200 0.036 0.000 1.122 201 S HN 0.115 nan 8.310 nan 0.000 0.462 202 S N 1.753 117.456 115.700 0.005 0.000 2.452 202 S HA 0.215 4.685 4.470 0.001 0.000 0.225 202 S C -1.317 173.279 174.600 -0.006 0.000 1.057 202 S CA 0.355 58.553 58.200 -0.003 0.000 0.949 202 S CB -0.591 62.606 63.200 -0.004 0.000 0.836 202 S HN 0.814 nan 8.310 nan 0.000 0.518 203 P HA 0.075 nan 4.420 nan 0.000 0.240 203 P C 0.285 177.577 177.300 -0.013 0.000 1.186 203 P CA 0.663 63.758 63.100 -0.008 0.000 0.755 203 P CB -0.929 30.768 31.700 -0.005 0.000 0.870 204 V N -3.885 116.021 119.914 -0.014 0.000 3.786 204 V HA -0.207 3.914 4.120 0.001 0.000 0.539 204 V C -0.729 175.347 176.094 -0.030 0.000 0.682 204 V CA -0.008 62.277 62.300 -0.024 0.000 2.102 204 V CB -1.517 30.285 31.823 -0.034 0.000 2.498 204 V HN -0.065 nan 8.190 nan 0.000 0.520 205 V N 4.510 124.397 119.914 -0.045 0.000 2.398 205 V HA 0.927 5.048 4.120 0.001 0.000 0.286 205 V C 0.704 176.757 176.094 -0.069 0.000 1.026 205 V CA 0.140 62.411 62.300 -0.050 0.000 0.868 205 V CB 1.104 32.895 31.823 -0.053 0.000 0.982 205 V HN 2.065 nan 8.190 nan 0.000 0.443 206 A N 5.287 128.073 122.820 -0.056 0.000 2.371 206 A HA 0.915 5.235 4.320 0.001 0.000 0.311 206 A C -0.689 176.867 177.584 -0.046 0.000 1.068 206 A CA -0.779 51.221 52.037 -0.062 0.000 0.744 206 A CB 1.540 20.512 19.000 -0.048 0.000 1.239 206 A HN 0.600 nan 8.150 nan 0.000 0.435 207 K N 2.261 122.630 120.400 -0.051 0.000 2.427 207 K HA 0.518 4.839 4.320 0.001 0.000 0.252 207 K C -1.128 175.495 176.600 0.038 0.000 0.931 207 K CA -0.566 55.713 56.287 -0.013 0.000 0.793 207 K CB 2.284 34.764 32.500 -0.032 0.000 1.211 207 K HN 0.970 nan 8.250 nan 0.000 0.426 208 N N 1.610 120.366 118.700 0.093 0.000 3.204 208 N HA 0.567 5.308 4.740 0.001 0.000 0.285 208 N C -0.808 174.876 175.510 0.291 0.000 1.536 208 N CA -0.623 52.526 53.050 0.165 0.000 0.832 208 N CB 1.741 40.261 38.487 0.055 0.000 1.645 208 N HN 0.429 nan 8.380 nan 0.000 0.586 209 F N -2.117 117.906 119.950 0.122 0.000 2.719 209 F HA 0.522 5.050 4.527 0.001 0.000 0.309 209 F C -2.130 173.765 175.800 0.157 0.000 1.138 209 F CA -0.999 57.071 58.000 0.116 0.000 0.943 209 F CB 1.351 40.421 39.000 0.117 0.000 1.304 209 F HN 0.164 nan 8.300 nan 0.000 0.445 210 N N 2.428 121.245 118.700 0.194 0.000 2.443 210 N HA 0.306 5.047 4.740 0.001 0.000 0.269 210 N C 0.665 176.316 175.510 0.235 0.000 0.985 210 N CA -0.617 52.474 53.050 0.069 0.000 0.921 210 N CB 2.327 40.847 38.487 0.056 0.000 1.195 210 N HN 0.874 nan 8.380 nan 0.000 0.492 211 R N 1.999 122.606 120.500 0.177 0.000 2.189 211 R HA -0.207 4.134 4.340 0.001 0.000 0.252 211 R C 0.555 176.984 176.300 0.215 0.000 1.134 211 R CA 1.693 57.953 56.100 0.267 0.000 0.954 211 R CB -0.089 30.217 30.300 0.011 0.000 0.890 211 R HN 0.625 nan 8.270 nan 0.000 0.443 212 N N 1.879 120.651 118.700 0.120 0.000 3.127 212 N HA -0.067 4.673 4.740 0.001 0.000 0.317 212 N C -1.025 174.551 175.510 0.110 0.000 1.242 212 N CA 0.441 53.548 53.050 0.095 0.000 1.203 212 N CB -0.011 38.506 38.487 0.050 0.000 1.462 212 N HN 0.297 nan 8.380 nan 0.000 0.546 213 E N 0.085 120.377 120.200 0.153 0.000 1.996 213 E HA -0.276 4.075 4.350 0.001 0.000 0.187 213 E C 0.105 176.776 176.600 0.118 0.000 1.346 213 E CA 0.289 56.775 56.400 0.144 0.000 0.679 213 E CB -1.664 28.096 29.700 0.099 0.000 1.049 213 E HN 0.675 nan 8.360 nan 0.000 0.315 214 C N 0.000 119.381 119.300 0.135 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.077 59.018 0.098 0.000 1.963 214 C CB 0.000 27.810 27.740 0.116 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568