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 1mab_1_G DATA FIRST_RESID 1 DATA SEQUENCE RDITRRLKSI KNIQKITKSM KMVAAAKYAR AERELKPARV YGTGSXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXLCGAIHS SVAKQMKXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXLANII YYSLKESTTS EQSARMTAMD NASKNASDMI DKLTLTFNRT DATA SEQUENCE RQAVITKELI EIISGAAALD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.199 176.300 -0.168 0.000 0.893 1 R CA 0.000 56.034 56.100 -0.110 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 D N 2.623 122.916 120.400 -0.178 0.000 1.707 2 D HA -0.085 4.555 4.640 0.000 0.000 0.726 2 D C 0.598 176.824 176.300 -0.124 0.000 0.528 2 D CA 0.465 54.382 54.000 -0.138 0.000 0.736 2 D CB -0.772 39.933 40.800 -0.159 0.000 2.957 2 D HN 0.397 nan 8.370 nan 0.000 0.286 3 I N 1.771 122.208 120.570 -0.221 0.000 2.423 3 I HA -0.179 3.991 4.170 0.000 0.000 0.254 3 I C 2.116 178.259 176.117 0.042 0.000 1.151 3 I CA 1.933 63.169 61.300 -0.107 0.000 1.421 3 I CB -0.594 37.313 38.000 -0.155 0.000 1.079 3 I HN 0.452 nan 8.210 nan 0.000 0.431 4 T N -0.376 114.239 114.554 0.103 0.000 2.653 4 T HA -0.300 4.050 4.350 0.000 0.000 0.268 4 T C 1.943 176.700 174.700 0.095 0.000 1.035 4 T CA 1.433 63.649 62.100 0.194 0.000 1.154 4 T CB -0.591 68.399 68.868 0.202 0.000 0.862 4 T HN 0.381 nan 8.240 nan 0.000 0.441 5 R N 1.220 121.750 120.500 0.051 0.000 2.083 5 R HA 0.003 4.343 4.340 0.000 0.000 0.237 5 R C 2.968 179.286 176.300 0.031 0.000 1.137 5 R CA 1.640 57.759 56.100 0.032 0.000 0.951 5 R CB -0.354 29.954 30.300 0.014 0.000 0.851 5 R HN 0.459 nan 8.270 nan 0.000 0.434 6 R N 0.474 120.990 120.500 0.027 0.000 2.152 6 R HA -0.068 4.272 4.340 0.000 0.000 0.232 6 R C 2.188 178.512 176.300 0.039 0.000 1.117 6 R CA 0.936 57.051 56.100 0.025 0.000 0.981 6 R CB -0.224 30.085 30.300 0.016 0.000 0.870 6 R HN 0.241 nan 8.270 nan 0.000 0.451 7 L N 0.461 121.721 121.223 0.061 0.000 2.375 7 L HA -0.027 4.313 4.340 0.000 0.000 0.215 7 L C 2.421 179.319 176.870 0.047 0.000 1.108 7 L CA 0.659 55.538 54.840 0.066 0.000 0.830 7 L CB -0.056 42.068 42.059 0.107 0.000 0.959 7 L HN 0.134 nan 8.230 nan 0.000 0.457 8 K N -0.017 120.410 120.400 0.044 0.000 2.007 8 K HA -0.177 4.143 4.320 0.000 0.000 0.206 8 K C 2.332 178.946 176.600 0.023 0.000 1.047 8 K CA 1.627 57.933 56.287 0.032 0.000 0.937 8 K CB -0.016 32.502 32.500 0.031 0.000 0.718 8 K HN 0.323 nan 8.250 nan 0.000 0.438 9 S N 1.478 117.191 115.700 0.022 0.000 2.368 9 S HA -0.242 4.228 4.470 0.000 0.000 0.226 9 S C 2.070 176.679 174.600 0.016 0.000 1.044 9 S CA 1.853 60.062 58.200 0.017 0.000 1.062 9 S CB -1.060 62.149 63.200 0.015 0.000 0.931 9 S HN 0.391 nan 8.310 nan 0.000 0.440 10 I N 1.975 122.556 120.570 0.018 0.000 2.091 10 I HA -0.216 3.954 4.170 0.000 0.000 0.239 10 I C 2.722 178.848 176.117 0.014 0.000 1.061 10 I CA 1.635 62.945 61.300 0.016 0.000 1.317 10 I CB -0.555 37.457 38.000 0.019 0.000 1.031 10 I HN 0.218 nan 8.210 nan 0.000 0.401 11 K N 0.657 121.067 120.400 0.015 0.000 2.152 11 K HA -0.198 4.122 4.320 0.000 0.000 0.206 11 K C 1.796 178.401 176.600 0.009 0.000 1.048 11 K CA 1.435 57.729 56.287 0.011 0.000 0.933 11 K CB -0.759 31.748 32.500 0.012 0.000 0.721 11 K HN 0.311 nan 8.250 nan 0.000 0.447 12 N N 1.043 119.750 118.700 0.011 0.000 2.270 12 N HA -0.003 4.737 4.740 0.000 0.000 0.181 12 N C 1.661 177.175 175.510 0.008 0.000 1.016 12 N CA 0.579 53.634 53.050 0.009 0.000 0.870 12 N CB 0.034 38.527 38.487 0.010 0.000 0.979 12 N HN 0.129 nan 8.380 nan 0.000 0.431 13 I N 0.242 120.817 120.570 0.009 0.000 2.439 13 I HA -0.207 3.963 4.170 0.000 0.000 0.251 13 I C 2.084 178.205 176.117 0.007 0.000 1.139 13 I CA 0.569 61.874 61.300 0.008 0.000 1.438 13 I CB -0.228 37.778 38.000 0.009 0.000 1.085 13 I HN 0.262 nan 8.210 nan 0.000 0.427 14 Q N 1.146 120.950 119.800 0.007 0.000 1.927 14 Q HA -0.263 4.077 4.340 0.000 0.000 0.210 14 Q C 2.164 178.167 176.000 0.004 0.000 1.001 14 Q CA 1.732 57.539 55.803 0.006 0.000 0.862 14 Q CB -0.244 28.497 28.738 0.005 0.000 0.934 14 Q HN 0.379 nan 8.270 nan 0.000 0.420 15 K N 0.049 120.451 120.400 0.004 0.000 2.044 15 K HA -0.270 4.050 4.320 0.000 0.000 0.224 15 K C 2.069 178.671 176.600 0.002 0.000 1.056 15 K CA 2.045 58.333 56.287 0.003 0.000 0.962 15 K CB -0.493 32.008 32.500 0.003 0.000 0.730 15 K HN 0.115 nan 8.250 nan 0.000 0.453 16 I N 0.802 121.374 120.570 0.003 0.000 2.142 16 I HA -0.250 3.920 4.170 0.000 0.000 0.240 16 I C 2.493 178.611 176.117 0.002 0.000 1.078 16 I CA 1.689 62.990 61.300 0.002 0.000 1.343 16 I CB -0.789 37.213 38.000 0.003 0.000 1.046 16 I HN 0.231 nan 8.210 nan 0.000 0.405 17 T N 0.073 114.629 114.554 0.004 0.000 2.668 17 T HA -0.213 4.137 4.350 0.000 0.000 0.262 17 T C 1.969 176.672 174.700 0.004 0.000 1.045 17 T CA 1.399 63.502 62.100 0.005 0.000 1.152 17 T CB -0.303 68.569 68.868 0.006 0.000 0.864 17 T HN 0.225 nan 8.240 nan 0.000 0.419 18 K N 0.646 121.049 120.400 0.004 0.000 2.160 18 K HA -0.126 4.194 4.320 0.000 0.000 0.206 18 K C 2.650 179.252 176.600 0.003 0.000 1.047 18 K CA 1.372 57.661 56.287 0.003 0.000 0.930 18 K CB -0.221 32.281 32.500 0.003 0.000 0.720 18 K HN 0.187 nan 8.250 nan 0.000 0.450 19 S N 0.389 116.090 115.700 0.002 0.000 2.362 19 S HA -0.074 4.396 4.470 0.000 0.000 0.221 19 S C 1.819 176.420 174.600 0.001 0.000 1.032 19 S CA 0.998 59.199 58.200 0.001 0.000 0.973 19 S CB -0.126 63.074 63.200 0.001 0.000 0.849 19 S HN 0.385 nan 8.310 nan 0.000 0.465 20 M N 1.054 120.654 119.600 0.001 0.000 2.346 20 M HA -0.142 4.338 4.480 0.000 0.000 0.263 20 M C 1.766 178.068 176.300 0.003 0.000 1.064 20 M CA 1.479 56.779 55.300 0.000 0.000 1.083 20 M CB -0.126 32.473 32.600 -0.002 0.000 1.399 20 M HN 0.147 nan 8.290 nan 0.000 0.435 21 K N 0.857 121.260 120.400 0.004 0.000 2.074 21 K HA -0.164 4.156 4.320 0.000 0.000 0.209 21 K C 1.437 178.041 176.600 0.007 0.000 1.048 21 K CA 2.095 58.385 56.287 0.006 0.000 0.926 21 K CB -0.357 32.146 32.500 0.005 0.000 0.713 21 K HN 0.464 nan 8.250 nan 0.000 0.444 22 M N -0.502 119.101 119.600 0.006 0.000 2.175 22 M HA -0.107 4.373 4.480 0.000 0.000 0.264 22 M C 1.940 178.245 176.300 0.010 0.000 1.063 22 M CA 1.139 56.442 55.300 0.006 0.000 1.119 22 M CB -0.055 32.547 32.600 0.003 0.000 1.377 22 M HN -0.073 nan 8.290 nan 0.000 0.415 23 V N 0.550 120.468 119.914 0.008 0.000 2.490 23 V HA -0.232 3.888 4.120 0.000 0.000 0.250 23 V C 2.669 178.773 176.094 0.016 0.000 1.061 23 V CA 1.718 64.023 62.300 0.009 0.000 1.064 23 V CB -1.443 30.381 31.823 0.001 0.000 0.670 23 V HN 0.523 nan 8.190 nan 0.000 0.461 24 A N 0.207 123.037 122.820 0.016 0.000 1.958 24 A HA -0.225 4.095 4.320 0.000 0.000 0.221 24 A C 2.338 179.954 177.584 0.054 0.000 1.178 24 A CA 2.541 54.593 52.037 0.026 0.000 0.642 24 A CB -0.563 18.450 19.000 0.023 0.000 0.816 24 A HN 0.630 nan 8.150 nan 0.000 0.453 25 A N -1.137 121.714 122.820 0.051 0.000 1.997 25 A HA 0.474 4.794 4.320 0.000 0.000 0.212 25 A C 2.411 180.047 177.584 0.086 0.000 1.178 25 A CA 1.286 53.367 52.037 0.073 0.000 0.698 25 A CB -0.819 18.197 19.000 0.027 0.000 0.842 25 A HN 1.015 nan 8.150 nan 0.000 0.458 26 A N 0.655 123.506 122.820 0.050 0.000 1.892 26 A HA -0.216 4.104 4.320 0.000 0.000 0.218 26 A C 2.039 179.655 177.584 0.053 0.000 1.188 26 A CA 1.978 54.041 52.037 0.042 0.000 0.631 26 A CB -0.444 18.569 19.000 0.021 0.000 0.822 26 A HN 0.302 nan 8.150 nan 0.000 0.447 27 K N -1.417 119.007 120.400 0.040 0.000 2.113 27 K HA -0.185 4.135 4.320 0.000 0.000 0.208 27 K C 1.798 178.415 176.600 0.028 0.000 1.047 27 K CA 1.580 57.874 56.287 0.011 0.000 0.928 27 K CB -0.683 31.803 32.500 -0.023 0.000 0.716 27 K HN 0.655 nan 8.250 nan 0.000 0.446 28 Y N 1.335 121.620 120.300 -0.025 0.000 2.145 28 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 28 Y C 2.325 178.212 175.900 -0.022 0.000 1.145 28 Y CA 1.198 59.283 58.100 -0.025 0.000 1.148 28 Y CB -0.633 37.815 38.460 -0.021 0.000 0.981 28 Y HN 0.092 nan 8.280 nan 0.000 0.507 29 A N 0.017 122.967 122.820 0.217 0.000 1.908 29 A HA -0.200 4.120 4.320 0.000 0.000 0.218 29 A C 1.834 179.467 177.584 0.082 0.000 1.181 29 A CA 1.375 53.485 52.037 0.121 0.000 0.627 29 A CB -0.522 18.515 19.000 0.062 0.000 0.818 29 A HN 0.192 nan 8.150 nan 0.000 0.445 30 R N -0.105 120.426 120.500 0.052 0.000 4.556 30 R HA 0.436 4.776 4.340 0.000 0.000 0.197 30 R C 0.257 176.554 176.300 -0.005 0.000 1.791 30 R CA 0.699 56.810 56.100 0.018 0.000 1.526 30 R CB -0.823 29.480 30.300 0.005 0.000 1.410 30 R HN 0.539 nan 8.270 nan 0.000 0.826 31 A N 0.057 122.882 122.820 0.007 0.000 1.547 31 A HA -0.019 4.301 4.320 0.000 0.000 0.206 31 A C 1.421 179.004 177.584 -0.001 0.000 1.773 31 A CA 0.007 52.023 52.037 -0.034 0.000 1.530 31 A CB -0.174 18.757 19.000 -0.116 0.000 1.435 31 A HN 0.311 nan 8.150 nan 0.000 0.420 32 E N 1.008 121.245 120.200 0.063 0.000 2.085 32 E HA -0.192 4.158 4.350 0.000 0.000 0.194 32 E C 1.942 178.576 176.600 0.058 0.000 0.994 32 E CA 1.765 58.220 56.400 0.091 0.000 0.801 32 E CB -0.307 29.506 29.700 0.189 0.000 0.743 32 E HN 0.482 nan 8.360 nan 0.000 0.453 33 R N 0.151 120.681 120.500 0.050 0.000 2.174 33 R HA -0.208 4.132 4.340 0.000 0.000 0.253 33 R C 1.642 177.960 176.300 0.031 0.000 1.165 33 R CA 2.007 58.129 56.100 0.036 0.000 0.984 33 R CB -0.089 30.229 30.300 0.029 0.000 0.873 33 R HN 0.319 nan 8.270 nan 0.000 0.456 34 E N -0.383 119.833 120.200 0.027 0.000 2.399 34 E HA -0.089 4.261 4.350 0.000 0.000 0.205 34 E C 1.969 178.586 176.600 0.029 0.000 0.906 34 E CA 0.022 56.439 56.400 0.028 0.000 0.998 34 E CB -0.561 29.154 29.700 0.024 0.000 1.002 34 E HN 0.288 nan 8.360 nan 0.000 0.501 35 L N 1.934 123.167 121.223 0.016 0.000 2.046 35 L HA -0.080 4.260 4.340 0.000 0.000 0.208 35 L C 2.110 179.002 176.870 0.037 0.000 1.077 35 L CA 1.784 56.630 54.840 0.010 0.000 0.747 35 L CB -0.449 41.595 42.059 -0.026 0.000 0.896 35 L HN -0.155 nan 8.230 nan 0.000 0.432 36 K N 0.221 120.647 120.400 0.044 0.000 2.015 36 K HA -0.173 4.147 4.320 0.000 0.000 0.216 36 K C 0.229 176.867 176.600 0.063 0.000 1.052 36 K CA 2.351 58.671 56.287 0.055 0.000 0.937 36 K CB -2.162 30.369 32.500 0.051 0.000 0.719 36 K HN 0.323 nan 8.250 nan 0.000 0.446 37 P HA -0.128 nan 4.420 nan 0.000 0.218 37 P C 0.733 178.080 177.300 0.078 0.000 1.146 37 P CA 1.652 64.790 63.100 0.063 0.000 0.813 37 P CB 0.009 31.740 31.700 0.053 0.000 0.778 38 A N -1.768 121.104 122.820 0.087 0.000 2.178 38 A HA 0.027 4.347 4.320 0.000 0.000 0.211 38 A C 1.465 179.142 177.584 0.154 0.000 1.157 38 A CA 0.207 52.313 52.037 0.114 0.000 0.780 38 A CB -0.548 18.527 19.000 0.126 0.000 0.828 38 A HN 0.066 nan 8.150 nan 0.000 0.476 39 R N -1.260 119.322 120.500 0.136 0.000 2.553 39 R HA 0.446 4.786 4.340 0.000 0.000 0.263 39 R C 0.908 177.307 176.300 0.164 0.000 1.066 39 R CA 0.179 56.377 56.100 0.163 0.000 1.135 39 R CB 0.661 31.027 30.300 0.109 0.000 1.148 39 R HN 0.163 nan 8.270 nan 0.000 0.558 40 V N 0.089 120.114 119.914 0.186 0.000 0.686 40 V HA -0.447 3.673 4.120 0.000 0.000 0.092 40 V C 0.984 177.259 176.094 0.302 0.000 0.848 40 V CA 2.053 64.488 62.300 0.226 0.000 3.112 40 V CB -1.406 30.523 31.823 0.177 0.000 0.231 40 V HN 0.861 nan 8.190 nan 0.000 0.166 41 Y N 2.302 122.625 120.300 0.038 0.000 2.466 41 Y HA 0.430 4.980 4.550 0.000 0.000 0.272 41 Y C 2.019 177.934 175.900 0.025 0.000 1.169 41 Y CA 0.681 58.796 58.100 0.026 0.000 1.285 41 Y CB -0.269 38.203 38.460 0.020 0.000 1.078 41 Y HN 0.572 nan 8.280 nan 0.000 0.523 42 G N -0.921 107.979 108.800 0.166 0.000 2.625 42 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 42 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 42 G C 1.302 176.239 174.900 0.062 0.000 1.132 42 G CA 1.639 46.801 45.100 0.104 0.000 0.782 42 G HN 0.459 nan 8.290 nan 0.000 0.538 43 T N -2.738 111.838 114.554 0.037 0.000 3.409 43 T HA 0.386 4.736 4.350 0.000 0.000 0.242 43 T C 1.788 176.442 174.700 -0.077 0.000 1.000 43 T CA 0.632 62.724 62.100 -0.014 0.000 1.180 43 T CB -0.202 68.654 68.868 -0.019 0.000 1.210 43 T HN 0.220 nan 8.240 nan 0.000 0.373 44 G N 1.341 110.074 108.800 -0.112 0.000 2.418 44 G HA2 0.418 4.378 3.960 0.000 0.000 0.276 44 G HA3 0.418 4.378 3.960 0.000 0.000 0.276 44 G C -0.202 174.526 174.900 -0.286 0.000 1.442 44 G CA 0.587 45.578 45.100 -0.181 0.000 1.066 44 G HN 1.141 nan 8.290 nan 0.000 0.553 75 C N 0.981 120.321 119.300 0.066 0.000 3.206 75 C HA 0.608 5.068 4.460 0.000 0.000 0.206 75 C C 1.193 176.268 174.990 0.141 0.000 1.836 75 C CA 0.466 59.539 59.018 0.093 0.000 1.382 75 C CB -1.508 26.305 27.740 0.122 0.000 2.405 75 C HN 1.256 nan 8.230 nan 0.000 0.516 76 G N 2.154 111.003 108.800 0.082 0.000 2.651 76 G HA2 0.081 4.041 3.960 0.000 0.000 0.315 76 G HA3 0.081 4.041 3.960 0.000 0.000 0.315 76 G C 0.589 175.530 174.900 0.068 0.000 1.258 76 G CA 0.907 46.051 45.100 0.073 0.000 1.002 76 G HN 2.190 nan 8.290 nan 0.000 0.551 77 A N -2.783 120.079 122.820 0.069 0.000 2.372 77 A HA 0.475 4.795 4.320 0.000 0.000 0.212 77 A C 1.244 178.819 177.584 -0.015 0.000 2.259 77 A CA 1.014 53.037 52.037 -0.024 0.000 1.442 77 A CB -0.410 18.569 19.000 -0.035 0.000 0.810 77 A HN 1.774 nan 8.150 nan 0.000 0.515 78 I N 1.060 121.688 120.570 0.096 0.000 2.286 78 I HA -0.073 4.097 4.170 0.000 0.000 0.245 78 I C 1.421 177.592 176.117 0.089 0.000 1.104 78 I CA 1.980 63.328 61.300 0.081 0.000 1.397 78 I CB -0.412 37.638 38.000 0.083 0.000 1.072 78 I HN 0.564 nan 8.210 nan 0.000 0.417 79 H N -1.117 117.944 119.070 -0.015 0.000 3.775 79 H HA 0.395 4.951 4.556 0.000 0.000 0.200 79 H C 0.662 175.983 175.328 -0.011 0.000 1.655 79 H CA 0.342 56.380 56.048 -0.016 0.000 1.359 79 H CB -0.295 29.456 29.762 -0.018 0.000 1.643 79 H HN 0.143 nan 8.280 nan 0.000 0.706 80 S N -0.550 115.093 115.700 -0.094 0.000 3.640 80 S HA -0.098 4.372 4.470 0.000 0.000 0.246 80 S C 1.722 176.290 174.600 -0.053 0.000 1.133 80 S CA 0.124 58.254 58.200 -0.116 0.000 0.882 80 S CB -0.069 63.026 63.200 -0.175 0.000 1.015 80 S HN 0.467 nan 8.310 nan 0.000 0.469 81 S N 2.296 117.973 115.700 -0.038 0.000 2.407 81 S HA -0.170 4.300 4.470 0.000 0.000 0.235 81 S C 2.041 176.634 174.600 -0.012 0.000 1.036 81 S CA 2.005 60.193 58.200 -0.021 0.000 1.013 81 S CB -0.592 62.601 63.200 -0.012 0.000 0.820 81 S HN 0.512 nan 8.310 nan 0.000 0.476 82 V N -0.094 119.816 119.914 -0.006 0.000 2.323 82 V HA 0.144 4.264 4.120 0.000 0.000 0.244 82 V C 2.567 178.660 176.094 -0.001 0.000 1.041 82 V CA 1.505 63.805 62.300 -0.000 0.000 1.025 82 V CB -1.699 30.127 31.823 0.005 0.000 0.656 82 V HN 0.459 nan 8.190 nan 0.000 0.451 83 A N 2.153 124.971 122.820 -0.004 0.000 1.933 83 A HA -0.194 4.126 4.320 0.000 0.000 0.218 83 A C 2.296 179.876 177.584 -0.007 0.000 1.175 83 A CA 2.150 54.185 52.037 -0.004 0.000 0.628 83 A CB -0.687 18.310 19.000 -0.005 0.000 0.814 83 A HN 0.830 nan 8.150 nan 0.000 0.444 84 K N -0.100 120.292 120.400 -0.013 0.000 2.515 84 K HA -0.071 4.249 4.320 0.000 0.000 0.196 84 K C 0.670 177.266 176.600 -0.007 0.000 1.038 84 K CA 1.019 57.299 56.287 -0.012 0.000 0.967 84 K CB -0.167 32.322 32.500 -0.018 0.000 0.780 84 K HN 0.541 nan 8.250 nan 0.000 0.483 85 Q N 0.768 120.566 119.800 -0.004 0.000 2.294 85 Q HA 0.140 4.480 4.340 0.000 0.000 0.256 85 Q C 0.501 176.502 176.000 0.001 0.000 0.907 85 Q CA -0.037 55.766 55.803 -0.001 0.000 0.954 85 Q CB 0.089 28.828 28.738 0.001 0.000 1.102 85 Q HN 0.358 nan 8.270 nan 0.000 0.429 86 M N 0.242 119.842 119.600 0.001 0.000 2.560 86 M HA 0.186 4.666 4.480 0.000 0.000 0.297 86 M C -0.847 175.454 176.300 0.001 0.000 1.201 86 M CA 0.341 55.643 55.300 0.002 0.000 0.973 86 M CB 0.333 32.935 32.600 0.002 0.000 1.401 86 M HN -0.059 nan 8.290 nan 0.000 0.497 207 A N 1.640 124.399 122.820 -0.102 0.000 3.076 207 A HA 0.256 4.576 4.320 0.000 0.000 0.269 207 A C 0.376 177.951 177.584 -0.015 0.000 1.916 207 A CA 0.456 52.411 52.037 -0.136 0.000 1.492 207 A CB -0.544 18.289 19.000 -0.278 0.000 1.000 207 A HN 0.791 nan 8.150 nan 0.000 0.615 208 N N 0.198 118.923 118.700 0.043 0.000 2.719 208 N HA 0.212 4.952 4.740 0.000 0.000 0.133 208 N C 1.308 176.894 175.510 0.125 0.000 1.637 208 N CA -0.255 52.830 53.050 0.059 0.000 1.184 208 N CB 0.207 38.699 38.487 0.010 0.000 0.995 208 N HN 0.284 nan 8.380 nan 0.000 0.423 209 I N 2.082 122.708 120.570 0.094 0.000 2.179 209 I HA -0.175 3.995 4.170 0.000 0.000 0.242 209 I C 2.453 178.691 176.117 0.201 0.000 1.088 209 I CA 0.962 62.355 61.300 0.156 0.000 1.357 209 I CB -0.697 37.359 38.000 0.094 0.000 1.051 209 I HN 0.334 nan 8.210 nan 0.000 0.409 210 I N -0.383 120.278 120.570 0.152 0.000 2.530 210 I HA -0.330 3.840 4.170 0.000 0.000 0.257 210 I C 2.137 178.406 176.117 0.254 0.000 1.179 210 I CA 1.705 63.100 61.300 0.159 0.000 1.440 210 I CB -0.355 37.716 38.000 0.119 0.000 1.087 210 I HN 0.146 nan 8.210 nan 0.000 0.440 211 Y N -1.604 118.739 120.300 0.072 0.000 2.464 211 Y HA -0.050 4.500 4.550 0.000 0.000 0.288 211 Y C 2.240 178.186 175.900 0.077 0.000 1.133 211 Y CA 1.118 59.253 58.100 0.058 0.000 1.223 211 Y CB -0.871 37.621 38.460 0.052 0.000 1.187 211 Y HN 0.289 nan 8.280 nan 0.000 0.539 212 Y N 0.628 121.006 120.300 0.130 0.000 2.128 212 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 212 Y C 2.572 178.475 175.900 0.005 0.000 1.154 212 Y CA 2.242 60.372 58.100 0.049 0.000 1.149 212 Y CB -0.628 37.862 38.460 0.051 0.000 0.976 212 Y HN 0.127 nan 8.280 nan 0.000 0.505 213 S N 0.450 116.149 115.700 -0.002 0.000 2.345 213 S HA -0.231 4.239 4.470 0.000 0.000 0.220 213 S C 1.962 176.464 174.600 -0.163 0.000 1.031 213 S CA 1.292 59.411 58.200 -0.135 0.000 0.996 213 S CB -1.285 61.947 63.200 0.053 0.000 0.882 213 S HN 0.456 nan 8.310 nan 0.000 0.445 214 L N 1.825 122.991 121.223 -0.096 0.000 2.042 214 L HA -0.041 4.299 4.340 0.000 0.000 0.210 214 L C 2.394 179.135 176.870 -0.214 0.000 1.076 214 L CA 1.804 56.562 54.840 -0.135 0.000 0.749 214 L CB -0.773 41.214 42.059 -0.121 0.000 0.893 214 L HN 0.139 nan 8.230 nan 0.000 0.432 215 K N 0.003 120.245 120.400 -0.264 0.000 2.063 215 K HA -0.191 4.129 4.320 0.000 0.000 0.208 215 K C 1.992 178.444 176.600 -0.247 0.000 1.048 215 K CA 1.976 58.102 56.287 -0.269 0.000 0.928 215 K CB -0.233 32.128 32.500 -0.231 0.000 0.713 215 K HN 0.583 nan 8.250 nan 0.000 0.442 216 E N -0.160 119.869 120.200 -0.284 0.000 2.230 216 E HA -0.002 4.348 4.350 0.000 0.000 0.192 216 E C 1.875 178.355 176.600 -0.199 0.000 0.987 216 E CA 0.429 56.674 56.400 -0.259 0.000 0.841 216 E CB 0.195 29.694 29.700 -0.336 0.000 0.783 216 E HN 0.112 nan 8.360 nan 0.000 0.481 217 S N 0.351 115.943 115.700 -0.180 0.000 2.436 217 S HA -0.070 4.400 4.470 0.000 0.000 0.228 217 S C 2.000 176.523 174.600 -0.128 0.000 1.014 217 S CA 0.826 58.950 58.200 -0.127 0.000 0.950 217 S CB -0.087 63.056 63.200 -0.096 0.000 0.784 217 S HN 0.239 nan 8.310 nan 0.000 0.504 218 T N 2.521 116.980 114.554 -0.158 0.000 2.635 218 T HA -0.146 4.204 4.350 0.000 0.000 0.267 218 T C 2.050 176.650 174.700 -0.166 0.000 1.040 218 T CA 2.050 64.055 62.100 -0.157 0.000 1.156 218 T CB -0.828 67.932 68.868 -0.180 0.000 0.863 218 T HN 0.447 nan 8.240 nan 0.000 0.430 219 T N 1.919 116.347 114.554 -0.211 0.000 2.708 219 T HA -0.097 4.253 4.350 0.000 0.000 0.266 219 T C 2.437 177.044 174.700 -0.154 0.000 1.037 219 T CA 1.445 63.395 62.100 -0.250 0.000 1.146 219 T CB -0.504 68.136 68.868 -0.381 0.000 0.865 219 T HN 0.331 nan 8.240 nan 0.000 0.435 220 S N 0.978 116.606 115.700 -0.121 0.000 2.387 220 S HA -0.160 4.310 4.470 0.000 0.000 0.230 220 S C 2.034 176.608 174.600 -0.043 0.000 1.035 220 S CA 1.093 59.253 58.200 -0.066 0.000 1.014 220 S CB -0.271 62.895 63.200 -0.056 0.000 0.836 220 S HN 0.428 nan 8.310 nan 0.000 0.466 221 E N 1.135 121.296 120.200 -0.064 0.000 2.033 221 E HA -0.079 4.271 4.350 0.000 0.000 0.189 221 E C 2.104 178.641 176.600 -0.105 0.000 0.979 221 E CA 0.775 57.134 56.400 -0.069 0.000 0.802 221 E CB -0.213 29.434 29.700 -0.089 0.000 0.763 221 E HN 0.397 nan 8.360 nan 0.000 0.449 222 Q N 0.512 120.247 119.800 -0.108 0.000 2.234 222 Q HA -0.082 4.259 4.340 0.000 0.000 0.206 222 Q C 2.220 178.182 176.000 -0.063 0.000 0.980 222 Q CA 0.961 56.705 55.803 -0.098 0.000 0.869 222 Q CB -0.477 28.202 28.738 -0.099 0.000 0.912 222 Q HN 0.129 nan 8.270 nan 0.000 0.436 223 S N 1.136 116.808 115.700 -0.046 0.000 2.440 223 S HA -0.168 4.302 4.470 0.000 0.000 0.240 223 S C 1.950 176.554 174.600 0.008 0.000 1.014 223 S CA 0.865 59.061 58.200 -0.008 0.000 0.980 223 S CB -0.207 62.995 63.200 0.003 0.000 0.775 223 S HN 0.540 nan 8.310 nan 0.000 0.499 224 A N 1.814 124.633 122.820 -0.001 0.000 1.883 224 A HA -0.151 4.169 4.320 0.000 0.000 0.217 224 A C 2.189 179.778 177.584 0.009 0.000 1.186 224 A CA 1.637 53.691 52.037 0.028 0.000 0.624 224 A CB -0.471 18.516 19.000 -0.022 0.000 0.822 224 A HN 0.308 nan 8.150 nan 0.000 0.444 225 R N -1.390 119.097 120.500 -0.021 0.000 2.081 225 R HA -0.074 4.266 4.340 0.000 0.000 0.235 225 R C 2.094 178.397 176.300 0.005 0.000 1.131 225 R CA 1.878 57.971 56.100 -0.012 0.000 0.960 225 R CB -0.689 29.597 30.300 -0.023 0.000 0.856 225 R HN 0.525 nan 8.270 nan 0.000 0.436 226 M N -0.414 119.192 119.600 0.011 0.000 2.110 226 M HA -0.208 4.272 4.480 0.000 0.000 0.257 226 M C 2.232 178.545 176.300 0.020 0.000 1.071 226 M CA 2.626 57.939 55.300 0.021 0.000 1.096 226 M CB -1.160 31.460 32.600 0.033 0.000 1.300 226 M HN 0.394 nan 8.290 nan 0.000 0.411 227 T N -2.301 112.267 114.554 0.023 0.000 2.857 227 T HA 0.053 4.403 4.350 0.000 0.000 0.266 227 T C 1.933 176.645 174.700 0.021 0.000 1.048 227 T CA 1.159 63.273 62.100 0.023 0.000 1.139 227 T CB -0.841 68.044 68.868 0.027 0.000 0.874 227 T HN 0.345 nan 8.240 nan 0.000 0.455 228 A N 1.267 124.100 122.820 0.023 0.000 1.972 228 A HA 0.138 4.458 4.320 0.000 0.000 0.219 228 A C 2.077 179.669 177.584 0.015 0.000 1.169 228 A CA 1.538 53.587 52.037 0.021 0.000 0.635 228 A CB -0.623 18.390 19.000 0.022 0.000 0.810 228 A HN 0.499 nan 8.150 nan 0.000 0.446 229 M N -0.980 118.627 119.600 0.012 0.000 2.371 229 M HA 0.188 4.668 4.480 0.000 0.000 0.246 229 M C 1.179 177.485 176.300 0.010 0.000 1.103 229 M CA 0.371 55.677 55.300 0.010 0.000 1.010 229 M CB 0.385 32.989 32.600 0.007 0.000 1.457 229 M HN 0.521 nan 8.290 nan 0.000 0.486 230 D N -0.244 120.163 120.400 0.012 0.000 3.136 230 D HA 0.072 4.712 4.640 0.000 0.000 0.254 230 D C 1.055 177.361 176.300 0.011 0.000 1.563 230 D CA 0.534 54.540 54.000 0.011 0.000 1.225 230 D CB 0.139 40.946 40.800 0.012 0.000 1.079 230 D HN 0.162 nan 8.370 nan 0.000 0.314 231 N N 0.783 119.490 118.700 0.013 0.000 2.094 231 N HA -0.135 4.605 4.740 0.000 0.000 0.191 231 N C 1.630 177.147 175.510 0.011 0.000 1.023 231 N CA 1.686 54.743 53.050 0.012 0.000 0.857 231 N CB -0.074 38.422 38.487 0.014 0.000 1.013 231 N HN 0.181 nan 8.380 nan 0.000 0.426 232 A N -0.090 122.738 122.820 0.013 0.000 2.167 232 A HA 0.003 4.323 4.320 0.000 0.000 0.214 232 A C 2.092 179.682 177.584 0.010 0.000 1.151 232 A CA 1.210 53.254 52.037 0.012 0.000 0.735 232 A CB -0.327 18.682 19.000 0.014 0.000 0.802 232 A HN 0.403 nan 8.150 nan 0.000 0.467 233 S N -0.902 114.804 115.700 0.010 0.000 2.468 233 S HA 0.053 4.523 4.470 0.000 0.000 0.226 233 S C 1.731 176.336 174.600 0.008 0.000 1.051 233 S CA 0.640 58.845 58.200 0.008 0.000 0.943 233 S CB -0.168 63.036 63.200 0.008 0.000 0.810 233 S HN 0.224 nan 8.310 nan 0.000 0.509 234 K N 2.578 122.983 120.400 0.007 0.000 2.063 234 K HA 0.030 4.350 4.320 0.000 0.000 0.208 234 K C 2.026 178.630 176.600 0.007 0.000 1.048 234 K CA 1.627 57.918 56.287 0.006 0.000 0.928 234 K CB -0.748 31.756 32.500 0.006 0.000 0.713 234 K HN 0.646 nan 8.250 nan 0.000 0.442 235 N N -0.584 118.121 118.700 0.007 0.000 2.207 235 N HA -0.096 4.644 4.740 0.000 0.000 0.182 235 N C 1.620 177.135 175.510 0.008 0.000 1.020 235 N CA 0.875 53.929 53.050 0.007 0.000 0.858 235 N CB 0.038 38.529 38.487 0.007 0.000 0.991 235 N HN 0.164 nan 8.380 nan 0.000 0.427 236 A N 0.298 123.123 122.820 0.009 0.000 1.898 236 A HA -0.090 4.230 4.320 0.000 0.000 0.216 236 A C 2.279 179.869 177.584 0.010 0.000 1.181 236 A CA 1.554 53.597 52.037 0.009 0.000 0.620 236 A CB -0.961 18.045 19.000 0.010 0.000 0.819 236 A HN 0.394 nan 8.150 nan 0.000 0.442 237 S N -0.335 115.370 115.700 0.009 0.000 2.400 237 S HA -0.252 4.218 4.470 0.000 0.000 0.232 237 S C 1.716 176.322 174.600 0.010 0.000 1.025 237 S CA 1.933 60.138 58.200 0.009 0.000 0.993 237 S CB -0.554 62.650 63.200 0.007 0.000 0.808 237 S HN 0.665 nan 8.310 nan 0.000 0.478 238 D N 0.282 120.687 120.400 0.009 0.000 2.190 238 D HA -0.171 4.469 4.640 0.000 0.000 0.200 238 D C 1.981 178.289 176.300 0.013 0.000 0.992 238 D CA 1.379 55.385 54.000 0.010 0.000 0.854 238 D CB -0.155 40.650 40.800 0.009 0.000 0.936 238 D HN 0.467 nan 8.370 nan 0.000 0.462 239 M N -0.256 119.352 119.600 0.013 0.000 2.149 239 M HA -0.155 4.325 4.480 0.000 0.000 0.261 239 M C 1.756 178.069 176.300 0.022 0.000 1.064 239 M CA 1.269 56.579 55.300 0.017 0.000 1.102 239 M CB -0.040 32.570 32.600 0.016 0.000 1.369 239 M HN 0.163 nan 8.290 nan 0.000 0.408 240 I N 0.362 120.944 120.570 0.020 0.000 2.099 240 I HA -0.348 3.822 4.170 0.000 0.000 0.239 240 I C 1.663 177.795 176.117 0.025 0.000 1.066 240 I CA 1.772 63.085 61.300 0.023 0.000 1.324 240 I CB -0.720 37.289 38.000 0.015 0.000 1.037 240 I HN 0.271 nan 8.210 nan 0.000 0.401 241 D N 0.696 121.107 120.400 0.018 0.000 2.149 241 D HA -0.160 4.480 4.640 0.000 0.000 0.198 241 D C 2.170 178.485 176.300 0.025 0.000 0.990 241 D CA 1.004 55.014 54.000 0.017 0.000 0.839 241 D CB -0.058 40.749 40.800 0.012 0.000 0.948 241 D HN 0.168 nan 8.370 nan 0.000 0.460 242 K N 0.370 120.785 120.400 0.025 0.000 1.967 242 K HA -0.026 4.294 4.320 0.000 0.000 0.212 242 K C 2.169 178.794 176.600 0.042 0.000 1.044 242 K CA 0.385 56.689 56.287 0.028 0.000 0.942 242 K CB -0.999 31.514 32.500 0.022 0.000 0.726 242 K HN 0.156 nan 8.250 nan 0.000 0.440 243 L N 1.656 122.906 121.223 0.046 0.000 2.089 243 L HA -0.198 4.142 4.340 0.000 0.000 0.213 243 L C 2.331 179.269 176.870 0.114 0.000 1.079 243 L CA 1.793 56.673 54.840 0.067 0.000 0.758 243 L CB -1.532 40.565 42.059 0.063 0.000 0.891 243 L HN 0.299 nan 8.230 nan 0.000 0.433 244 T N 0.061 114.672 114.554 0.095 0.000 2.674 244 T HA -0.179 4.171 4.350 0.000 0.000 0.265 244 T C 1.892 176.659 174.700 0.111 0.000 1.039 244 T CA 1.093 63.254 62.100 0.101 0.000 1.150 244 T CB -0.297 68.591 68.868 0.034 0.000 0.864 244 T HN 0.122 nan 8.240 nan 0.000 0.427 245 L N 1.189 122.454 121.223 0.071 0.000 2.191 245 L HA -0.050 4.290 4.340 0.000 0.000 0.212 245 L C 2.354 179.274 176.870 0.083 0.000 1.103 245 L CA 1.761 56.638 54.840 0.062 0.000 0.769 245 L CB -1.186 40.896 42.059 0.038 0.000 0.908 245 L HN 0.225 nan 8.230 nan 0.000 0.438 246 T N -1.022 113.584 114.554 0.087 0.000 2.904 246 T HA -0.139 4.211 4.350 0.000 0.000 0.267 246 T C 1.561 176.325 174.700 0.106 0.000 1.059 246 T CA 1.195 63.337 62.100 0.070 0.000 1.137 246 T CB -0.404 68.489 68.868 0.041 0.000 0.879 246 T HN 0.307 nan 8.240 nan 0.000 0.467 247 F N 3.501 123.451 119.950 0.000 0.000 2.046 247 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 247 F C 1.953 177.753 175.800 0.000 0.000 1.123 247 F CA 1.116 59.116 58.000 0.000 0.000 1.199 247 F CB -0.661 38.340 39.000 0.000 0.000 0.972 247 F HN 0.086 nan 8.300 nan 0.000 0.474 248 N N 0.511 119.432 118.700 0.370 0.000 2.585 248 N HA -0.137 4.603 4.740 0.000 0.000 0.188 248 N C 1.832 177.423 175.510 0.135 0.000 1.102 248 N CA 0.719 53.899 53.050 0.217 0.000 0.920 248 N CB -0.256 38.290 38.487 0.098 0.000 0.963 248 N HN 0.475 nan 8.380 nan 0.000 0.447 249 R N -0.081 120.483 120.500 0.107 0.000 2.075 249 R HA 0.084 4.424 4.340 0.000 0.000 0.220 249 R C 1.119 177.438 176.300 0.032 0.000 1.118 249 R CA 0.963 57.095 56.100 0.053 0.000 0.986 249 R CB -0.009 30.311 30.300 0.034 0.000 0.884 249 R HN 0.053 nan 8.270 nan 0.000 0.439 250 T N 0.618 115.176 114.554 0.006 0.000 3.188 250 T HA 0.122 4.472 4.350 0.000 0.000 0.250 250 T C 1.212 175.892 174.700 -0.033 0.000 1.077 250 T CA 0.136 62.213 62.100 -0.038 0.000 0.967 250 T CB 0.265 69.079 68.868 -0.090 0.000 1.006 250 T HN 0.172 nan 8.240 nan 0.000 0.552 251 R N 0.873 121.409 120.500 0.060 0.000 2.074 251 R HA 0.062 4.402 4.340 0.000 0.000 0.218 251 R C 2.410 178.761 176.300 0.085 0.000 1.137 251 R CA 0.675 56.859 56.100 0.139 0.000 0.998 251 R CB -0.036 30.469 30.300 0.343 0.000 0.895 251 R HN 0.089 nan 8.270 nan 0.000 0.442 252 Q N 0.881 120.725 119.800 0.074 0.000 2.050 252 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 252 Q C 1.742 177.759 176.000 0.028 0.000 0.980 252 Q CA 2.263 58.094 55.803 0.047 0.000 0.840 252 Q CB -0.431 28.331 28.738 0.040 0.000 0.898 252 Q HN 0.407 nan 8.270 nan 0.000 0.424 253 A N -0.136 122.697 122.820 0.020 0.000 1.852 253 A HA -0.251 4.069 4.320 0.000 0.000 0.217 253 A C 2.288 179.874 177.584 0.004 0.000 1.215 253 A CA 2.512 54.553 52.037 0.007 0.000 0.641 253 A CB -1.400 17.598 19.000 -0.003 0.000 0.838 253 A HN 0.301 nan 8.150 nan 0.000 0.450 254 V N 0.358 120.271 119.914 -0.001 0.000 2.278 254 V HA -0.347 3.773 4.120 0.000 0.000 0.251 254 V C 2.445 178.543 176.094 0.007 0.000 1.062 254 V CA 2.308 64.606 62.300 -0.002 0.000 1.038 254 V CB -0.900 30.918 31.823 -0.008 0.000 0.646 254 V HN 0.580 nan 8.190 nan 0.000 0.447 255 I N 0.361 120.940 120.570 0.016 0.000 2.335 255 I HA -0.212 3.958 4.170 0.000 0.000 0.251 255 I C 1.830 177.954 176.117 0.013 0.000 1.129 255 I CA 1.930 63.241 61.300 0.018 0.000 1.402 255 I CB -0.475 37.541 38.000 0.027 0.000 1.069 255 I HN 0.377 nan 8.210 nan 0.000 0.424 256 T N -0.363 114.198 114.554 0.011 0.000 3.186 256 T HA 0.077 4.427 4.350 0.000 0.000 0.257 256 T C 1.322 176.025 174.700 0.005 0.000 1.029 256 T CA -0.037 62.068 62.100 0.008 0.000 0.916 256 T CB 0.413 69.287 68.868 0.009 0.000 1.041 256 T HN 0.302 nan 8.240 nan 0.000 0.562 257 K N 1.662 122.064 120.400 0.003 0.000 2.267 257 K HA 0.070 4.390 4.320 0.000 0.000 0.213 257 K C 2.214 178.814 176.600 0.000 0.000 1.060 257 K CA 0.309 56.596 56.287 0.000 0.000 0.935 257 K CB 0.253 32.752 32.500 -0.003 0.000 1.096 257 K HN 0.246 nan 8.250 nan 0.000 0.468 258 E N 1.675 121.876 120.200 0.001 0.000 2.204 258 E HA -0.203 4.147 4.350 0.000 0.000 0.195 258 E C 1.994 178.595 176.600 0.002 0.000 0.990 258 E CA 0.653 57.054 56.400 0.001 0.000 0.821 258 E CB -0.214 29.487 29.700 0.001 0.000 0.750 258 E HN 0.225 nan 8.360 nan 0.000 0.477 259 L N 1.278 122.503 121.223 0.004 0.000 2.127 259 L HA -0.128 4.212 4.340 0.000 0.000 0.211 259 L C 2.344 179.216 176.870 0.003 0.000 1.089 259 L CA 1.337 56.180 54.840 0.004 0.000 0.757 259 L CB -0.535 41.527 42.059 0.006 0.000 0.899 259 L HN 0.251 nan 8.230 nan 0.000 0.434 260 I N -0.204 120.368 120.570 0.002 0.000 2.142 260 I HA -0.330 3.840 4.170 0.000 0.000 0.240 260 I C 2.382 178.500 176.117 0.001 0.000 1.078 260 I CA 1.241 62.542 61.300 0.002 0.000 1.343 260 I CB -0.265 37.736 38.000 0.001 0.000 1.046 260 I HN 0.285 nan 8.210 nan 0.000 0.405 261 E N 1.164 121.365 120.200 0.001 0.000 2.070 261 E HA -0.248 4.102 4.350 0.000 0.000 0.197 261 E C 2.244 178.845 176.600 0.001 0.000 1.004 261 E CA 1.608 58.008 56.400 0.000 0.000 0.805 261 E CB -0.304 29.396 29.700 -0.000 0.000 0.744 261 E HN 0.503 nan 8.360 nan 0.000 0.451 262 I N 0.825 121.396 120.570 0.001 0.000 2.194 262 I HA -0.297 3.873 4.170 0.000 0.000 0.246 262 I C 2.302 178.420 176.117 0.002 0.000 1.093 262 I CA 1.353 62.654 61.300 0.002 0.000 1.355 262 I CB -0.342 37.660 38.000 0.003 0.000 1.046 262 I HN 0.110 nan 8.210 nan 0.000 0.413 263 I N -0.495 120.076 120.570 0.002 0.000 3.030 263 I HA -0.084 4.086 4.170 0.000 0.000 0.270 263 I C 2.351 178.469 176.117 0.001 0.000 1.211 263 I CA 0.372 61.673 61.300 0.002 0.000 1.479 263 I CB -0.190 37.811 38.000 0.002 0.000 1.105 263 I HN 0.018 nan 8.210 nan 0.000 0.447 264 S N 1.030 116.730 115.700 0.001 0.000 2.420 264 S HA -0.133 4.337 4.470 0.000 0.000 0.237 264 S C 1.946 176.546 174.600 0.000 0.000 1.023 264 S CA 1.580 59.780 58.200 0.001 0.000 0.991 264 S CB -0.369 62.831 63.200 0.000 0.000 0.792 264 S HN 0.689 nan 8.310 nan 0.000 0.488 265 G N 0.430 109.230 108.800 0.001 0.000 2.763 265 G HA2 0.355 4.315 3.960 0.000 0.000 0.205 265 G HA3 0.355 4.315 3.960 0.000 0.000 0.205 265 G C 1.494 176.394 174.900 0.001 0.000 1.137 265 G CA 0.493 45.593 45.100 0.001 0.000 0.839 265 G HN 0.479 nan 8.290 nan 0.000 0.596 266 A N 1.729 124.550 122.820 0.001 0.000 1.870 266 A HA 0.027 4.347 4.320 0.000 0.000 0.219 266 A C 2.783 180.367 177.584 0.001 0.000 1.224 266 A CA 3.099 55.137 52.037 0.001 0.000 0.650 266 A CB -1.155 17.846 19.000 0.001 0.000 0.836 266 A HN 1.040 nan 8.150 nan 0.000 0.454 267 A N -1.043 121.777 122.820 0.001 0.000 2.019 267 A HA 0.365 4.685 4.320 0.000 0.000 0.219 267 A C 1.378 178.963 177.584 0.001 0.000 1.164 267 A CA 1.523 53.561 52.037 0.001 0.000 0.644 267 A CB -0.733 18.268 19.000 0.001 0.000 0.805 267 A HN 1.432 nan 8.150 nan 0.000 0.449 268 A N -0.479 122.341 122.820 0.001 0.000 2.267 268 A HA 0.665 4.985 4.320 0.000 0.000 0.315 268 A C 0.159 177.744 177.584 0.000 0.000 1.297 268 A CA -0.362 51.676 52.037 0.001 0.000 0.865 268 A CB 0.746 19.747 19.000 0.000 0.000 1.165 268 A HN 0.318 nan 8.150 nan 0.000 0.513 269 L N 1.223 122.446 121.223 0.000 0.000 3.486 269 L HA 0.486 4.826 4.340 0.000 0.000 0.181 269 L C -0.738 176.133 176.870 0.000 0.000 1.261 269 L CA 0.700 55.540 54.840 0.000 0.000 0.909 269 L CB -0.207 41.852 42.059 0.001 0.000 1.742 269 L HN 0.669 nan 8.230 nan 0.000 0.599 270 D N 0.000 120.400 120.400 0.000 0.000 6.856 270 D HA 0.000 4.640 4.640 0.000 0.000 0.175 270 D CA 0.000 54.000 54.000 0.000 0.000 0.868 270 D CB 0.000 40.800 40.800 0.000 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683