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 2f43_1_G DATA FIRST_RESID 4 DATA SEQUENCE KDITRRLKSI 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.546 176.600 -0.089 0.000 0.988 4 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 4 K CB 0.000 32.504 32.500 0.006 0.000 1.064 5 D N 1.846 122.215 120.400 -0.051 0.000 1.875 5 D HA -0.159 4.481 4.640 -0.000 0.000 0.263 5 D C 0.614 176.903 176.300 -0.018 0.000 0.443 5 D CA 0.614 54.588 54.000 -0.044 0.000 1.294 5 D CB -1.181 39.574 40.800 -0.074 0.000 1.423 5 D HN 0.406 nan 8.370 nan 0.000 0.792 6 I N 1.602 122.137 120.570 -0.059 0.000 2.399 6 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 6 I C 2.150 178.346 176.117 0.133 0.000 1.146 6 I CA 2.143 63.456 61.300 0.023 0.000 1.412 6 I CB -0.567 37.438 38.000 0.008 0.000 1.076 6 I HN 0.544 nan 8.210 nan 0.000 0.432 7 T N -0.786 113.884 114.554 0.194 0.000 2.665 7 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 7 T C 1.978 176.740 174.700 0.104 0.000 1.035 7 T CA 1.134 63.359 62.100 0.208 0.000 1.151 7 T CB -0.483 68.502 68.868 0.196 0.000 0.862 7 T HN 0.353 nan 8.240 nan 0.000 0.438 8 R N 1.500 122.041 120.500 0.069 0.000 2.097 8 R HA -0.061 4.279 4.340 -0.000 0.000 0.236 8 R C 2.734 179.056 176.300 0.037 0.000 1.135 8 R CA 1.890 58.015 56.100 0.041 0.000 0.934 8 R CB -0.336 29.980 30.300 0.026 0.000 0.846 8 R HN 0.457 nan 8.270 nan 0.000 0.431 9 R N 0.516 121.038 120.500 0.037 0.000 2.316 9 R HA 0.038 4.378 4.340 -0.000 0.000 0.202 9 R C 1.944 178.268 176.300 0.040 0.000 1.029 9 R CA 0.441 56.560 56.100 0.031 0.000 1.018 9 R CB -0.097 30.218 30.300 0.025 0.000 0.888 9 R HN 0.220 nan 8.270 nan 0.000 0.471 10 L N 0.354 121.611 121.223 0.057 0.000 2.529 10 L HA 0.066 4.406 4.340 -0.000 0.000 0.223 10 L C 2.165 179.056 176.870 0.035 0.000 1.113 10 L CA 0.566 55.438 54.840 0.054 0.000 0.861 10 L CB 0.027 42.133 42.059 0.079 0.000 1.012 10 L HN 0.152 nan 8.230 nan 0.000 0.461 11 K N -0.189 120.232 120.400 0.034 0.000 2.021 11 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 11 K C 2.327 178.938 176.600 0.018 0.000 1.047 11 K CA 1.508 57.809 56.287 0.024 0.000 0.943 11 K CB 0.036 32.551 32.500 0.025 0.000 0.725 11 K HN 0.314 nan 8.250 nan 0.000 0.439 12 S N 1.252 116.963 115.700 0.018 0.000 2.365 12 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 12 S C 2.060 176.668 174.600 0.013 0.000 1.039 12 S CA 1.565 59.774 58.200 0.015 0.000 1.033 12 S CB -0.854 62.354 63.200 0.015 0.000 0.887 12 S HN 0.358 nan 8.310 nan 0.000 0.447 13 I N 1.854 122.434 120.570 0.015 0.000 2.099 13 I HA -0.193 3.977 4.170 -0.000 0.000 0.239 13 I C 2.704 178.827 176.117 0.010 0.000 1.066 13 I CA 1.485 62.793 61.300 0.013 0.000 1.324 13 I CB -0.510 37.499 38.000 0.015 0.000 1.037 13 I HN 0.203 nan 8.210 nan 0.000 0.401 14 K N 0.693 121.098 120.400 0.009 0.000 2.152 14 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 14 K C 1.796 178.399 176.600 0.005 0.000 1.048 14 K CA 1.457 57.747 56.287 0.005 0.000 0.933 14 K CB -0.776 31.726 32.500 0.003 0.000 0.721 14 K HN 0.303 nan 8.250 nan 0.000 0.447 15 N N 1.040 119.744 118.700 0.007 0.000 2.270 15 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 15 N C 1.664 177.177 175.510 0.006 0.000 1.016 15 N CA 0.583 53.637 53.050 0.006 0.000 0.870 15 N CB 0.029 38.520 38.487 0.008 0.000 0.979 15 N HN 0.132 nan 8.380 nan 0.000 0.431 16 I N 0.232 120.806 120.570 0.007 0.000 2.439 16 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 16 I C 2.089 178.209 176.117 0.005 0.000 1.139 16 I CA 0.566 61.870 61.300 0.006 0.000 1.438 16 I CB -0.226 37.778 38.000 0.008 0.000 1.085 16 I HN 0.264 nan 8.210 nan 0.000 0.427 17 Q N 1.140 120.943 119.800 0.004 0.000 1.927 17 Q HA -0.262 4.078 4.340 -0.000 0.000 0.210 17 Q C 2.160 178.161 176.000 0.002 0.000 1.001 17 Q CA 1.733 57.538 55.803 0.003 0.000 0.862 17 Q CB -0.238 28.501 28.738 0.002 0.000 0.934 17 Q HN 0.379 nan 8.270 nan 0.000 0.420 18 K N 0.054 120.455 120.400 0.001 0.000 2.044 18 K HA -0.271 4.049 4.320 -0.000 0.000 0.224 18 K C 2.069 178.669 176.600 0.001 0.000 1.056 18 K CA 2.066 58.354 56.287 0.001 0.000 0.962 18 K CB -0.504 31.996 32.500 0.001 0.000 0.730 18 K HN 0.115 nan 8.250 nan 0.000 0.453 19 I N 0.821 121.392 120.570 0.002 0.000 2.142 19 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 19 I C 2.490 178.608 176.117 0.002 0.000 1.078 19 I CA 1.690 62.991 61.300 0.001 0.000 1.343 19 I CB -0.768 37.233 38.000 0.002 0.000 1.046 19 I HN 0.236 nan 8.210 nan 0.000 0.405 20 T N -0.007 114.549 114.554 0.003 0.000 2.701 20 T HA -0.202 4.148 4.350 -0.000 0.000 0.263 20 T C 1.970 176.672 174.700 0.003 0.000 1.040 20 T CA 1.334 63.436 62.100 0.004 0.000 1.147 20 T CB -0.266 68.605 68.868 0.005 0.000 0.865 20 T HN 0.232 nan 8.240 nan 0.000 0.426 21 K N 0.648 121.050 120.400 0.003 0.000 2.152 21 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 21 K C 2.640 179.241 176.600 0.001 0.000 1.048 21 K CA 1.231 57.520 56.287 0.002 0.000 0.933 21 K CB -0.180 32.321 32.500 0.001 0.000 0.721 21 K HN 0.180 nan 8.250 nan 0.000 0.447 22 S N 0.420 116.120 115.700 0.001 0.000 2.348 22 S HA -0.064 4.406 4.470 -0.000 0.000 0.219 22 S C 1.825 176.425 174.600 0.001 0.000 1.033 22 S CA 0.902 59.102 58.200 0.000 0.000 0.974 22 S CB -0.121 63.079 63.200 -0.000 0.000 0.868 22 S HN 0.369 nan 8.310 nan 0.000 0.459 23 M N 1.166 120.766 119.600 0.000 0.000 2.346 23 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 23 M C 1.790 178.091 176.300 0.002 0.000 1.064 23 M CA 1.593 56.893 55.300 -0.000 0.000 1.083 23 M CB -0.148 32.451 32.600 -0.002 0.000 1.399 23 M HN 0.173 nan 8.290 nan 0.000 0.435 24 K N 0.808 121.210 120.400 0.003 0.000 2.074 24 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 24 K C 1.439 178.043 176.600 0.007 0.000 1.048 24 K CA 2.141 58.431 56.287 0.005 0.000 0.926 24 K CB -0.382 32.120 32.500 0.004 0.000 0.713 24 K HN 0.456 nan 8.250 nan 0.000 0.444 25 M N -0.382 119.221 119.600 0.005 0.000 2.175 25 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 25 M C 1.971 178.276 176.300 0.009 0.000 1.063 25 M CA 1.254 56.557 55.300 0.005 0.000 1.119 25 M CB -0.103 32.499 32.600 0.003 0.000 1.377 25 M HN -0.049 nan 8.290 nan 0.000 0.415 26 V N 0.555 120.474 119.914 0.007 0.000 2.490 26 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 26 V C 2.657 178.760 176.094 0.015 0.000 1.061 26 V CA 1.799 64.104 62.300 0.008 0.000 1.064 26 V CB -1.442 30.382 31.823 0.001 0.000 0.670 26 V HN 0.539 nan 8.190 nan 0.000 0.461 27 A N 0.053 122.883 122.820 0.015 0.000 1.997 27 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 27 A C 2.311 179.926 177.584 0.052 0.000 1.172 27 A CA 2.511 54.563 52.037 0.025 0.000 0.645 27 A CB -0.535 18.478 19.000 0.022 0.000 0.813 27 A HN 0.640 nan 8.150 nan 0.000 0.454 28 A N -1.255 121.594 122.820 0.049 0.000 2.063 28 A HA 0.507 4.827 4.320 -0.000 0.000 0.211 28 A C 2.365 179.999 177.584 0.084 0.000 1.177 28 A CA 1.216 53.295 52.037 0.071 0.000 0.759 28 A CB -0.715 18.301 19.000 0.026 0.000 0.857 28 A HN 0.976 nan 8.150 nan 0.000 0.468 29 A N 0.546 123.396 122.820 0.050 0.000 1.908 29 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 29 A C 2.023 179.640 177.584 0.055 0.000 1.181 29 A CA 1.850 53.913 52.037 0.043 0.000 0.627 29 A CB -0.385 18.628 19.000 0.022 0.000 0.818 29 A HN 0.273 nan 8.150 nan 0.000 0.445 30 K N -1.287 119.138 120.400 0.042 0.000 2.113 30 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 30 K C 1.770 178.392 176.600 0.035 0.000 1.047 30 K CA 1.526 57.821 56.287 0.013 0.000 0.928 30 K CB -0.683 31.804 32.500 -0.022 0.000 0.716 30 K HN 0.647 nan 8.250 nan 0.000 0.446 31 Y N 1.281 121.566 120.300 -0.026 0.000 2.181 31 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 31 Y C 2.286 178.173 175.900 -0.022 0.000 1.146 31 Y CA 1.198 59.283 58.100 -0.025 0.000 1.164 31 Y CB -0.612 37.836 38.460 -0.021 0.000 0.982 31 Y HN 0.093 nan 8.280 nan 0.000 0.515 32 A N 0.058 123.009 122.820 0.219 0.000 1.883 32 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 32 A C 1.833 179.467 177.584 0.084 0.000 1.186 32 A CA 1.367 53.477 52.037 0.121 0.000 0.624 32 A CB -0.539 18.497 19.000 0.061 0.000 0.822 32 A HN 0.190 nan 8.150 nan 0.000 0.444 33 R N 0.003 120.535 120.500 0.053 0.000 4.556 33 R HA 0.415 4.755 4.340 -0.000 0.000 0.197 33 R C 0.253 176.551 176.300 -0.002 0.000 1.791 33 R CA 0.717 56.829 56.100 0.020 0.000 1.526 33 R CB -0.867 29.436 30.300 0.006 0.000 1.410 33 R HN 0.546 nan 8.270 nan 0.000 0.826 34 A N 0.206 123.032 122.820 0.011 0.000 1.547 34 A HA -0.021 4.299 4.320 -0.000 0.000 0.206 34 A C 1.420 179.006 177.584 0.004 0.000 1.773 34 A CA 0.024 52.043 52.037 -0.030 0.000 1.530 34 A CB -0.181 18.755 19.000 -0.107 0.000 1.435 34 A HN 0.319 nan 8.150 nan 0.000 0.420 35 E N 0.989 121.231 120.200 0.070 0.000 2.085 35 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 35 E C 1.939 178.575 176.600 0.060 0.000 0.994 35 E CA 1.770 58.228 56.400 0.096 0.000 0.801 35 E CB -0.304 29.512 29.700 0.193 0.000 0.743 35 E HN 0.477 nan 8.360 nan 0.000 0.453 36 R N 0.127 120.657 120.500 0.051 0.000 2.174 36 R HA -0.210 4.130 4.340 -0.000 0.000 0.253 36 R C 1.641 177.961 176.300 0.033 0.000 1.165 36 R CA 2.011 58.133 56.100 0.037 0.000 0.984 36 R CB -0.089 30.229 30.300 0.030 0.000 0.873 36 R HN 0.316 nan 8.270 nan 0.000 0.456 37 E N -0.378 119.839 120.200 0.028 0.000 2.364 37 E HA -0.091 4.259 4.350 -0.000 0.000 0.203 37 E C 1.980 178.599 176.600 0.032 0.000 0.888 37 E CA 0.026 56.444 56.400 0.030 0.000 0.989 37 E CB -0.607 29.109 29.700 0.026 0.000 0.985 37 E HN 0.282 nan 8.360 nan 0.000 0.499 38 L N 1.931 123.165 121.223 0.018 0.000 2.046 38 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 38 L C 2.131 179.026 176.870 0.041 0.000 1.077 38 L CA 1.815 56.663 54.840 0.013 0.000 0.747 38 L CB -0.476 41.570 42.059 -0.021 0.000 0.896 38 L HN -0.143 nan 8.230 nan 0.000 0.432 39 K N 0.162 120.591 120.400 0.048 0.000 2.015 39 K HA -0.168 4.152 4.320 -0.000 0.000 0.216 39 K C 0.181 176.821 176.600 0.067 0.000 1.052 39 K CA 2.320 58.642 56.287 0.059 0.000 0.937 39 K CB -2.120 30.413 32.500 0.054 0.000 0.719 39 K HN 0.322 nan 8.250 nan 0.000 0.446 40 P HA -0.112 nan 4.420 nan 0.000 0.220 40 P C 0.646 177.993 177.300 0.079 0.000 1.144 40 P CA 1.526 64.664 63.100 0.064 0.000 0.800 40 P CB 0.027 31.759 31.700 0.054 0.000 0.772 41 A N -1.774 121.100 122.820 0.089 0.000 2.178 41 A HA 0.049 4.369 4.320 -0.000 0.000 0.211 41 A C 1.455 179.133 177.584 0.158 0.000 1.157 41 A CA 0.171 52.278 52.037 0.117 0.000 0.780 41 A CB -0.512 18.567 19.000 0.132 0.000 0.828 41 A HN 0.065 nan 8.150 nan 0.000 0.476 42 R N -1.274 119.311 120.500 0.141 0.000 2.553 42 R HA 0.449 4.789 4.340 -0.000 0.000 0.263 42 R C 0.921 177.320 176.300 0.164 0.000 1.066 42 R CA 0.176 56.378 56.100 0.169 0.000 1.135 42 R CB 0.651 31.023 30.300 0.119 0.000 1.148 42 R HN 0.162 nan 8.270 nan 0.000 0.558 43 V N 0.017 120.041 119.914 0.185 0.000 0.686 43 V HA -0.448 3.672 4.120 -0.000 0.000 0.092 43 V C 1.012 177.277 176.094 0.286 0.000 0.848 43 V CA 2.070 64.503 62.300 0.222 0.000 3.112 43 V CB -1.405 30.528 31.823 0.184 0.000 0.231 43 V HN 0.863 nan 8.190 nan 0.000 0.166 44 Y N 2.323 122.644 120.300 0.035 0.000 2.466 44 Y HA 0.416 4.966 4.550 -0.000 0.000 0.272 44 Y C 2.031 177.944 175.900 0.021 0.000 1.169 44 Y CA 0.694 58.807 58.100 0.022 0.000 1.285 44 Y CB -0.332 38.139 38.460 0.018 0.000 1.078 44 Y HN 0.576 nan 8.280 nan 0.000 0.523 45 G N -0.905 107.989 108.800 0.157 0.000 2.559 45 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 45 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 45 G C 1.315 176.247 174.900 0.053 0.000 1.126 45 G CA 1.677 46.836 45.100 0.098 0.000 0.778 45 G HN 0.463 nan 8.290 nan 0.000 0.543 46 T N -2.811 111.757 114.554 0.024 0.000 3.409 46 T HA 0.389 4.739 4.350 -0.000 0.000 0.242 46 T C 1.778 176.422 174.700 -0.095 0.000 1.000 46 T CA 0.646 62.727 62.100 -0.031 0.000 1.180 46 T CB -0.182 68.658 68.868 -0.047 0.000 1.210 46 T HN 0.223 nan 8.240 nan 0.000 0.373 47 G N 1.312 110.032 108.800 -0.134 0.000 2.418 47 G HA2 0.427 4.387 3.960 -0.000 0.000 0.276 47 G HA3 0.427 4.387 3.960 -0.000 0.000 0.276 47 G C -0.219 174.499 174.900 -0.302 0.000 1.442 47 G CA 0.567 45.547 45.100 -0.200 0.000 1.066 47 G HN 1.139 nan 8.290 nan 0.000 0.553 78 C N 0.994 120.333 119.300 0.064 0.000 3.206 78 C HA 0.607 5.067 4.460 -0.000 0.000 0.206 78 C C 1.200 176.272 174.990 0.135 0.000 1.836 78 C CA 0.458 59.529 59.018 0.089 0.000 1.382 78 C CB -1.503 26.309 27.740 0.119 0.000 2.405 78 C HN 1.253 nan 8.230 nan 0.000 0.516 79 G N 2.179 111.026 108.800 0.079 0.000 2.651 79 G HA2 0.074 4.034 3.960 -0.000 0.000 0.315 79 G HA3 0.074 4.034 3.960 -0.000 0.000 0.315 79 G C 0.594 175.535 174.900 0.069 0.000 1.258 79 G CA 0.909 46.051 45.100 0.071 0.000 1.002 79 G HN 2.192 nan 8.290 nan 0.000 0.551 80 A N -2.773 120.092 122.820 0.074 0.000 2.423 80 A HA 0.479 4.799 4.320 -0.000 0.000 0.210 80 A C 1.233 178.815 177.584 -0.003 0.000 2.187 80 A CA 1.027 53.056 52.037 -0.014 0.000 1.488 80 A CB -0.388 18.594 19.000 -0.030 0.000 0.837 80 A HN 1.744 nan 8.150 nan 0.000 0.547 81 I N 1.025 121.660 120.570 0.108 0.000 2.286 81 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 81 I C 1.434 177.609 176.117 0.098 0.000 1.104 81 I CA 1.966 63.319 61.300 0.087 0.000 1.397 81 I CB -0.395 37.654 38.000 0.082 0.000 1.072 81 I HN 0.565 nan 8.210 nan 0.000 0.417 82 H N -1.133 117.927 119.070 -0.017 0.000 3.792 82 H HA 0.390 4.946 4.556 -0.000 0.000 0.216 82 H C 0.658 175.979 175.328 -0.013 0.000 1.525 82 H CA 0.329 56.366 56.048 -0.018 0.000 1.309 82 H CB -0.290 29.460 29.762 -0.020 0.000 1.540 82 H HN 0.144 nan 8.280 nan 0.000 0.711 83 S N -0.535 115.113 115.700 -0.087 0.000 3.916 83 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 83 S C 1.723 176.292 174.600 -0.052 0.000 1.161 83 S CA 0.120 58.252 58.200 -0.113 0.000 0.938 83 S CB -0.070 63.027 63.200 -0.173 0.000 1.170 83 S HN 0.463 nan 8.310 nan 0.000 0.508 84 S N 2.275 117.954 115.700 -0.036 0.000 2.407 84 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 84 S C 2.022 176.615 174.600 -0.012 0.000 1.036 84 S CA 1.985 60.173 58.200 -0.020 0.000 1.013 84 S CB -0.598 62.594 63.200 -0.012 0.000 0.820 84 S HN 0.510 nan 8.310 nan 0.000 0.476 85 V N -0.170 119.740 119.914 -0.007 0.000 2.323 85 V HA 0.162 4.282 4.120 -0.000 0.000 0.244 85 V C 2.568 178.661 176.094 -0.002 0.000 1.041 85 V CA 1.462 63.761 62.300 -0.001 0.000 1.025 85 V CB -1.684 30.142 31.823 0.004 0.000 0.656 85 V HN 0.453 nan 8.190 nan 0.000 0.451 86 A N 2.140 124.957 122.820 -0.005 0.000 1.933 86 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 86 A C 2.288 179.867 177.584 -0.008 0.000 1.175 86 A CA 2.107 54.142 52.037 -0.004 0.000 0.628 86 A CB -0.674 18.322 19.000 -0.006 0.000 0.814 86 A HN 0.828 nan 8.150 nan 0.000 0.444 87 K N -0.123 120.268 120.400 -0.014 0.000 2.555 87 K HA -0.056 4.264 4.320 -0.000 0.000 0.193 87 K C 0.633 177.228 176.600 -0.007 0.000 1.032 87 K CA 0.935 57.214 56.287 -0.013 0.000 1.004 87 K CB -0.146 32.343 32.500 -0.018 0.000 0.804 87 K HN 0.530 nan 8.250 nan 0.000 0.496 88 Q N 0.812 120.610 119.800 -0.004 0.000 2.414 88 Q HA 0.149 4.489 4.340 -0.000 0.000 0.286 88 Q C 0.460 176.461 176.000 0.001 0.000 0.941 88 Q CA -0.059 55.743 55.803 -0.001 0.000 0.951 88 Q CB 0.120 28.859 28.738 0.001 0.000 1.188 88 Q HN 0.355 nan 8.270 nan 0.000 0.418 89 M N 0.136 119.736 119.600 0.000 0.000 2.560 89 M HA 0.193 4.673 4.480 -0.000 0.000 0.297 89 M C -0.801 175.499 176.300 0.001 0.000 1.201 89 M CA 0.335 55.636 55.300 0.002 0.000 0.973 89 M CB 0.359 32.960 32.600 0.002 0.000 1.401 89 M HN -0.062 nan 8.290 nan 0.000 0.497 210 A N 1.622 124.383 122.820 -0.098 0.000 3.052 210 A HA 0.288 4.608 4.320 -0.000 0.000 0.266 210 A C 0.366 177.943 177.584 -0.012 0.000 1.855 210 A CA 0.306 52.265 52.037 -0.130 0.000 1.473 210 A CB -0.520 18.316 19.000 -0.275 0.000 1.038 210 A HN 0.788 nan 8.150 nan 0.000 0.619 211 N N 0.109 118.836 118.700 0.045 0.000 2.927 211 N HA 0.204 4.944 4.740 -0.000 0.000 0.156 211 N C 1.285 176.878 175.510 0.138 0.000 1.474 211 N CA -0.230 52.859 53.050 0.064 0.000 1.124 211 N CB 0.211 38.707 38.487 0.015 0.000 1.132 211 N HN 0.295 nan 8.380 nan 0.000 0.444 212 I N 2.076 122.711 120.570 0.109 0.000 2.179 212 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 212 I C 2.443 178.688 176.117 0.212 0.000 1.088 212 I CA 0.915 62.322 61.300 0.179 0.000 1.357 212 I CB -0.711 37.355 38.000 0.108 0.000 1.051 212 I HN 0.312 nan 8.210 nan 0.000 0.409 213 I N -0.431 120.233 120.570 0.156 0.000 2.502 213 I HA -0.333 3.837 4.170 -0.000 0.000 0.258 213 I C 2.119 178.385 176.117 0.249 0.000 1.172 213 I CA 1.675 63.070 61.300 0.158 0.000 1.430 213 I CB -0.328 37.748 38.000 0.127 0.000 1.086 213 I HN 0.153 nan 8.210 nan 0.000 0.440 214 Y N -1.574 118.767 120.300 0.067 0.000 2.422 214 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 214 Y C 2.236 178.175 175.900 0.064 0.000 1.144 214 Y CA 1.166 59.296 58.100 0.051 0.000 1.208 214 Y CB -0.915 37.575 38.460 0.050 0.000 1.195 214 Y HN 0.275 nan 8.280 nan 0.000 0.535 215 Y N 0.726 121.107 120.300 0.135 0.000 2.151 215 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 215 Y C 2.572 178.476 175.900 0.008 0.000 1.166 215 Y CA 2.273 60.405 58.100 0.052 0.000 1.163 215 Y CB -0.685 37.806 38.460 0.052 0.000 0.974 215 Y HN 0.141 nan 8.280 nan 0.000 0.511 216 S N 0.194 115.838 115.700 -0.093 0.000 2.345 216 S HA -0.206 4.264 4.470 -0.000 0.000 0.220 216 S C 1.969 176.454 174.600 -0.192 0.000 1.031 216 S CA 1.201 59.276 58.200 -0.208 0.000 0.996 216 S CB -1.252 61.946 63.200 -0.003 0.000 0.882 216 S HN 0.436 nan 8.310 nan 0.000 0.445 217 L N 1.799 122.952 121.223 -0.117 0.000 2.079 217 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 217 L C 2.380 179.116 176.870 -0.224 0.000 1.081 217 L CA 1.779 56.530 54.840 -0.148 0.000 0.752 217 L CB -0.759 41.220 42.059 -0.132 0.000 0.896 217 L HN 0.136 nan 8.230 nan 0.000 0.433 218 K N -0.002 120.235 120.400 -0.272 0.000 2.063 218 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 218 K C 1.986 178.439 176.600 -0.245 0.000 1.048 218 K CA 1.922 58.046 56.287 -0.271 0.000 0.928 218 K CB -0.210 32.153 32.500 -0.229 0.000 0.713 218 K HN 0.573 nan 8.250 nan 0.000 0.442 219 E N -0.174 119.856 120.200 -0.283 0.000 2.299 219 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 219 E C 1.849 178.327 176.600 -0.203 0.000 0.998 219 E CA 0.364 56.611 56.400 -0.256 0.000 0.851 219 E CB 0.214 29.720 29.700 -0.324 0.000 0.795 219 E HN 0.099 nan 8.360 nan 0.000 0.492 220 S N 0.344 115.931 115.700 -0.187 0.000 2.436 220 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 220 S C 1.974 176.492 174.600 -0.136 0.000 1.014 220 S CA 0.843 58.963 58.200 -0.134 0.000 0.950 220 S CB -0.097 63.042 63.200 -0.103 0.000 0.784 220 S HN 0.251 nan 8.310 nan 0.000 0.504 221 T N 2.564 117.018 114.554 -0.166 0.000 2.597 221 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 221 T C 2.032 176.627 174.700 -0.175 0.000 1.053 221 T CA 2.121 64.122 62.100 -0.166 0.000 1.165 221 T CB -0.923 67.833 68.868 -0.188 0.000 0.863 221 T HN 0.458 nan 8.240 nan 0.000 0.427 222 T N 1.812 116.232 114.554 -0.224 0.000 2.788 222 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 222 T C 2.388 176.987 174.700 -0.169 0.000 1.044 222 T CA 1.338 63.274 62.100 -0.273 0.000 1.139 222 T CB -0.384 68.232 68.868 -0.421 0.000 0.867 222 T HN 0.319 nan 8.240 nan 0.000 0.454 223 S N 0.780 116.404 115.700 -0.127 0.000 2.423 223 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 223 S C 2.004 176.575 174.600 -0.049 0.000 1.014 223 S CA 0.665 58.823 58.200 -0.069 0.000 0.965 223 S CB -0.138 63.029 63.200 -0.055 0.000 0.785 223 S HN 0.410 nan 8.310 nan 0.000 0.495 224 E N 1.405 121.560 120.200 -0.075 0.000 2.033 224 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 224 E C 2.016 178.545 176.600 -0.118 0.000 0.979 224 E CA 0.770 57.119 56.400 -0.086 0.000 0.802 224 E CB -0.122 29.516 29.700 -0.102 0.000 0.763 224 E HN 0.444 nan 8.360 nan 0.000 0.449 225 Q N 0.369 120.100 119.800 -0.115 0.000 2.291 225 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 225 Q C 2.208 178.171 176.000 -0.061 0.000 0.976 225 Q CA 0.712 56.456 55.803 -0.098 0.000 0.875 225 Q CB -0.311 28.371 28.738 -0.093 0.000 0.927 225 Q HN 0.095 nan 8.270 nan 0.000 0.450 226 S N 1.445 117.116 115.700 -0.047 0.000 2.441 226 S HA -0.194 4.276 4.470 -0.000 0.000 0.242 226 S C 2.005 176.608 174.600 0.006 0.000 1.018 226 S CA 0.996 59.192 58.200 -0.007 0.000 0.988 226 S CB -0.226 62.974 63.200 0.001 0.000 0.778 226 S HN 0.556 nan 8.310 nan 0.000 0.498 227 A N 1.549 124.367 122.820 -0.003 0.000 1.908 227 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 227 A C 2.176 179.765 177.584 0.008 0.000 1.181 227 A CA 1.625 53.676 52.037 0.024 0.000 0.627 227 A CB -0.441 18.567 19.000 0.013 0.000 0.818 227 A HN 0.310 nan 8.150 nan 0.000 0.445 228 R N -1.408 119.082 120.500 -0.016 0.000 2.073 228 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 228 R C 2.079 178.383 176.300 0.005 0.000 1.134 228 R CA 1.819 57.913 56.100 -0.009 0.000 0.952 228 R CB -0.668 29.619 30.300 -0.021 0.000 0.850 228 R HN 0.518 nan 8.270 nan 0.000 0.433 229 M N -0.370 119.236 119.600 0.011 0.000 2.255 229 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 229 M C 2.290 178.602 176.300 0.019 0.000 1.069 229 M CA 2.712 58.025 55.300 0.022 0.000 1.089 229 M CB -1.263 31.358 32.600 0.034 0.000 1.269 229 M HN 0.408 nan 8.290 nan 0.000 0.434 230 T N -1.873 112.694 114.554 0.022 0.000 2.759 230 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 230 T C 1.900 176.612 174.700 0.020 0.000 1.042 230 T CA 1.523 63.636 62.100 0.022 0.000 1.140 230 T CB -1.000 67.883 68.868 0.026 0.000 0.864 230 T HN 0.386 nan 8.240 nan 0.000 0.455 231 A N 1.087 123.919 122.820 0.020 0.000 2.019 231 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 231 A C 2.117 179.709 177.584 0.013 0.000 1.164 231 A CA 1.655 53.703 52.037 0.019 0.000 0.644 231 A CB -0.646 18.366 19.000 0.019 0.000 0.805 231 A HN 0.518 nan 8.150 nan 0.000 0.449 232 M N -1.305 118.302 119.600 0.011 0.000 2.414 232 M HA 0.169 4.649 4.480 -0.000 0.000 0.251 232 M C 1.274 177.579 176.300 0.009 0.000 1.116 232 M CA 0.663 55.968 55.300 0.009 0.000 1.056 232 M CB 0.383 32.987 32.600 0.007 0.000 1.388 232 M HN 0.473 nan 8.290 nan 0.000 0.487 233 D N -0.555 119.851 120.400 0.011 0.000 2.531 233 D HA 0.095 4.735 4.640 -0.000 0.000 0.263 233 D C 0.802 177.108 176.300 0.010 0.000 1.057 233 D CA 0.711 54.717 54.000 0.010 0.000 0.909 233 D CB 0.352 41.158 40.800 0.011 0.000 1.236 233 D HN 0.273 nan 8.370 nan 0.000 0.494 234 N N -0.158 118.549 118.700 0.012 0.000 2.353 234 N HA 0.172 4.912 4.740 -0.000 0.000 0.185 234 N C 1.231 176.748 175.510 0.011 0.000 1.098 234 N CA 0.502 53.559 53.050 0.011 0.000 0.872 234 N CB 0.782 39.277 38.487 0.013 0.000 0.970 234 N HN 0.095 nan 8.380 nan 0.000 0.467 235 A N -0.162 122.665 122.820 0.012 0.000 1.997 235 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 235 A C 2.049 179.639 177.584 0.009 0.000 1.178 235 A CA 0.879 52.923 52.037 0.011 0.000 0.698 235 A CB -0.250 18.758 19.000 0.013 0.000 0.842 235 A HN 0.290 nan 8.150 nan 0.000 0.458 236 S N -0.985 114.720 115.700 0.008 0.000 2.486 236 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 236 S C 1.666 176.270 174.600 0.006 0.000 1.011 236 S CA 0.756 58.960 58.200 0.007 0.000 0.921 236 S CB -0.009 63.194 63.200 0.006 0.000 0.785 236 S HN 0.221 nan 8.310 nan 0.000 0.517 237 K N 2.822 123.226 120.400 0.006 0.000 2.062 237 K HA 0.136 4.456 4.320 -0.000 0.000 0.205 237 K C 1.963 178.566 176.600 0.006 0.000 1.051 237 K CA 1.268 57.558 56.287 0.005 0.000 0.941 237 K CB -0.522 31.982 32.500 0.005 0.000 0.719 237 K HN 0.584 nan 8.250 nan 0.000 0.440 238 N N -0.443 118.261 118.700 0.006 0.000 2.336 238 N HA 0.015 4.755 4.740 -0.000 0.000 0.189 238 N C 0.691 176.205 175.510 0.007 0.000 1.113 238 N CA 0.523 53.577 53.050 0.007 0.000 0.858 238 N CB 0.466 38.957 38.487 0.007 0.000 0.970 238 N HN 0.094 nan 8.380 nan 0.000 0.471 239 A N -0.741 122.084 122.820 0.007 0.000 2.252 239 A HA 0.211 4.531 4.320 -0.000 0.000 0.213 239 A C 2.132 179.721 177.584 0.008 0.000 1.188 239 A CA 0.056 52.098 52.037 0.008 0.000 0.863 239 A CB -0.021 18.984 19.000 0.008 0.000 0.893 239 A HN 0.259 nan 8.150 nan 0.000 0.495 240 S N -0.124 115.580 115.700 0.007 0.000 2.371 240 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 240 S C 1.680 176.285 174.600 0.008 0.000 1.036 240 S CA 1.276 59.480 58.200 0.007 0.000 0.965 240 S CB -0.292 62.911 63.200 0.005 0.000 0.845 240 S HN 0.630 nan 8.310 nan 0.000 0.475 241 D N 1.135 121.539 120.400 0.008 0.000 2.248 241 D HA -0.258 4.382 4.640 -0.000 0.000 0.189 241 D C 1.845 178.152 176.300 0.012 0.000 1.011 241 D CA 1.861 55.866 54.000 0.009 0.000 0.868 241 D CB -0.180 40.625 40.800 0.008 0.000 0.931 241 D HN 0.348 nan 8.370 nan 0.000 0.449 242 M N -0.375 119.233 119.600 0.013 0.000 2.337 242 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 242 M C 1.691 178.002 176.300 0.019 0.000 1.067 242 M CA 1.220 56.530 55.300 0.016 0.000 1.074 242 M CB -0.035 32.574 32.600 0.015 0.000 1.395 242 M HN 0.194 nan 8.290 nan 0.000 0.431 243 I N 0.004 120.584 120.570 0.015 0.000 2.235 243 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 243 I C 1.355 177.482 176.117 0.016 0.000 1.085 243 I CA 1.321 62.630 61.300 0.015 0.000 1.378 243 I CB -0.477 37.527 38.000 0.008 0.000 1.076 243 I HN 0.208 nan 8.210 nan 0.000 0.415 244 D N 0.605 121.013 120.400 0.012 0.000 2.310 244 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 244 D C 2.007 178.319 176.300 0.020 0.000 0.965 244 D CA 0.803 54.811 54.000 0.013 0.000 0.879 244 D CB 0.099 40.904 40.800 0.008 0.000 0.921 244 D HN 0.124 nan 8.370 nan 0.000 0.510 245 K N 0.098 120.512 120.400 0.023 0.000 2.065 245 K HA 0.135 4.455 4.320 -0.000 0.000 0.211 245 K C 2.052 178.676 176.600 0.040 0.000 1.025 245 K CA 0.028 56.330 56.287 0.026 0.000 0.948 245 K CB -0.992 31.521 32.500 0.021 0.000 0.798 245 K HN 0.068 nan 8.250 nan 0.000 0.450 246 L N 2.052 123.301 121.223 0.043 0.000 2.197 246 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 246 L C 2.053 178.986 176.870 0.105 0.000 1.095 246 L CA 1.646 56.524 54.840 0.065 0.000 0.764 246 L CB -1.286 40.810 42.059 0.061 0.000 0.897 246 L HN 0.305 nan 8.230 nan 0.000 0.436 247 T N -0.168 114.435 114.554 0.081 0.000 2.812 247 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 247 T C 1.816 176.579 174.700 0.104 0.000 1.042 247 T CA 0.546 62.697 62.100 0.084 0.000 1.140 247 T CB -0.141 68.738 68.868 0.018 0.000 0.870 247 T HN 0.110 nan 8.240 nan 0.000 0.445 248 L N 1.276 122.540 121.223 0.070 0.000 2.456 248 L HA 0.071 4.411 4.340 -0.000 0.000 0.224 248 L C 1.956 178.871 176.870 0.074 0.000 1.148 248 L CA 1.402 56.279 54.840 0.062 0.000 0.825 248 L CB -0.687 41.394 42.059 0.037 0.000 0.937 248 L HN 0.165 nan 8.230 nan 0.000 0.450 249 T N -1.863 112.744 114.554 0.087 0.000 3.015 249 T HA -0.007 4.343 4.350 -0.000 0.000 0.250 249 T C 1.354 176.102 174.700 0.080 0.000 1.057 249 T CA 0.308 62.445 62.100 0.062 0.000 1.066 249 T CB -0.187 68.700 68.868 0.032 0.000 0.959 249 T HN 0.230 nan 8.240 nan 0.000 0.488 250 F N 3.946 123.897 119.950 0.000 0.000 2.025 250 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 250 F C 1.996 177.796 175.800 0.000 0.000 1.132 250 F CA 1.479 59.479 58.000 0.000 0.000 1.191 250 F CB -0.499 38.501 39.000 0.000 0.000 0.963 250 F HN 0.071 nan 8.300 nan 0.000 0.481 251 N N 0.331 119.264 118.700 0.388 0.000 2.430 251 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 251 N C 1.943 177.523 175.510 0.116 0.000 1.032 251 N CA 1.014 54.202 53.050 0.230 0.000 0.893 251 N CB -0.362 38.206 38.487 0.134 0.000 0.957 251 N HN 0.459 nan 8.380 nan 0.000 0.442 252 R N 0.005 120.555 120.500 0.082 0.000 2.066 252 R HA 0.072 4.412 4.340 -0.000 0.000 0.224 252 R C 0.967 177.269 176.300 0.003 0.000 1.122 252 R CA 1.072 57.192 56.100 0.033 0.000 0.974 252 R CB 0.085 30.398 30.300 0.022 0.000 0.871 252 R HN 0.100 nan 8.270 nan 0.000 0.435 253 T N 0.200 114.733 114.554 -0.036 0.000 3.206 253 T HA 0.157 4.507 4.350 -0.000 0.000 0.253 253 T C 1.088 175.716 174.700 -0.119 0.000 1.042 253 T CA -0.030 62.019 62.100 -0.085 0.000 0.931 253 T CB 0.374 69.171 68.868 -0.119 0.000 1.029 253 T HN 0.162 nan 8.240 nan 0.000 0.564 254 R N 1.001 121.479 120.500 -0.037 0.000 2.074 254 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 254 R C 2.410 178.734 176.300 0.040 0.000 1.137 254 R CA 0.640 56.762 56.100 0.036 0.000 0.998 254 R CB -0.040 30.430 30.300 0.285 0.000 0.895 254 R HN 0.102 nan 8.270 nan 0.000 0.442 255 Q N 0.874 120.702 119.800 0.047 0.000 2.050 255 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 255 Q C 1.724 177.731 176.000 0.011 0.000 0.980 255 Q CA 2.269 58.092 55.803 0.032 0.000 0.840 255 Q CB -0.424 28.334 28.738 0.032 0.000 0.898 255 Q HN 0.412 nan 8.270 nan 0.000 0.424 256 A N -0.155 122.664 122.820 -0.001 0.000 1.852 256 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 256 A C 2.284 179.859 177.584 -0.014 0.000 1.215 256 A CA 2.479 54.509 52.037 -0.011 0.000 0.641 256 A CB -1.398 17.588 19.000 -0.024 0.000 0.838 256 A HN 0.299 nan 8.150 nan 0.000 0.450 257 V N 0.408 120.307 119.914 -0.026 0.000 2.278 257 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 257 V C 2.444 178.533 176.094 -0.009 0.000 1.062 257 V CA 2.329 64.615 62.300 -0.023 0.000 1.038 257 V CB -0.918 30.883 31.823 -0.036 0.000 0.646 257 V HN 0.580 nan 8.190 nan 0.000 0.447 258 I N 0.346 120.916 120.570 -0.000 0.000 2.335 258 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 258 I C 1.797 177.917 176.117 0.005 0.000 1.129 258 I CA 1.948 63.252 61.300 0.008 0.000 1.402 258 I CB -0.485 37.526 38.000 0.018 0.000 1.069 258 I HN 0.379 nan 8.210 nan 0.000 0.424 259 T N -0.341 114.215 114.554 0.003 0.000 3.176 259 T HA 0.084 4.434 4.350 -0.000 0.000 0.263 259 T C 1.293 175.992 174.700 -0.002 0.000 1.021 259 T CA -0.064 62.037 62.100 0.002 0.000 0.905 259 T CB 0.426 69.296 68.868 0.004 0.000 1.057 259 T HN 0.300 nan 8.240 nan 0.000 0.558 260 K N 1.668 122.066 120.400 -0.005 0.000 2.267 260 K HA 0.072 4.392 4.320 -0.000 0.000 0.213 260 K C 2.203 178.799 176.600 -0.006 0.000 1.060 260 K CA 0.301 56.584 56.287 -0.007 0.000 0.935 260 K CB 0.259 32.752 32.500 -0.012 0.000 1.096 260 K HN 0.244 nan 8.250 nan 0.000 0.468 261 E N 1.695 121.891 120.200 -0.006 0.000 2.204 261 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 261 E C 2.000 178.599 176.600 -0.002 0.000 0.990 261 E CA 0.647 57.045 56.400 -0.004 0.000 0.821 261 E CB -0.215 29.483 29.700 -0.004 0.000 0.750 261 E HN 0.225 nan 8.360 nan 0.000 0.477 262 L N 1.325 122.548 121.223 -0.001 0.000 2.127 262 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 262 L C 2.354 179.224 176.870 0.000 0.000 1.089 262 L CA 1.351 56.192 54.840 0.001 0.000 0.757 262 L CB -0.560 41.500 42.059 0.002 0.000 0.899 262 L HN 0.244 nan 8.230 nan 0.000 0.434 263 I N -0.130 120.440 120.570 -0.001 0.000 2.113 263 I HA -0.347 3.823 4.170 -0.000 0.000 0.238 263 I C 2.397 178.514 176.117 -0.001 0.000 1.070 263 I CA 1.369 62.669 61.300 -0.001 0.000 1.332 263 I CB -0.297 37.702 38.000 -0.002 0.000 1.044 263 I HN 0.291 nan 8.210 nan 0.000 0.402 264 E N 1.128 121.327 120.200 -0.002 0.000 2.070 264 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 264 E C 2.244 178.844 176.600 -0.001 0.000 1.004 264 E CA 1.666 58.064 56.400 -0.002 0.000 0.805 264 E CB -0.320 29.379 29.700 -0.003 0.000 0.744 264 E HN 0.499 nan 8.360 nan 0.000 0.451 265 I N 0.830 121.399 120.570 -0.001 0.000 2.194 265 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 265 I C 2.330 178.447 176.117 0.000 0.000 1.093 265 I CA 1.371 62.671 61.300 -0.000 0.000 1.355 265 I CB -0.358 37.643 38.000 0.001 0.000 1.046 265 I HN 0.117 nan 8.210 nan 0.000 0.413 266 I N -0.484 120.086 120.570 0.000 0.000 3.030 266 I HA -0.095 4.075 4.170 -0.000 0.000 0.270 266 I C 2.372 178.488 176.117 -0.000 0.000 1.211 266 I CA 0.397 61.697 61.300 0.000 0.000 1.479 266 I CB -0.206 37.795 38.000 0.001 0.000 1.105 266 I HN 0.026 nan 8.210 nan 0.000 0.447 267 S N 1.018 116.717 115.700 -0.000 0.000 2.420 267 S HA -0.143 4.327 4.470 -0.000 0.000 0.237 267 S C 1.928 176.528 174.600 -0.001 0.000 1.023 267 S CA 1.588 59.787 58.200 -0.001 0.000 0.991 267 S CB -0.384 62.815 63.200 -0.001 0.000 0.792 267 S HN 0.693 nan 8.310 nan 0.000 0.488 268 G N 0.373 109.172 108.800 -0.001 0.000 2.742 268 G HA2 0.363 4.323 3.960 -0.000 0.000 0.204 268 G HA3 0.363 4.323 3.960 -0.000 0.000 0.204 268 G C 1.485 176.385 174.900 -0.000 0.000 1.126 268 G CA 0.490 45.589 45.100 -0.000 0.000 0.829 268 G HN 0.478 nan 8.290 nan 0.000 0.574 269 A N 1.727 124.547 122.820 0.000 0.000 1.870 269 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 269 A C 2.780 180.365 177.584 0.000 0.000 1.224 269 A CA 3.103 55.140 52.037 0.000 0.000 0.650 269 A CB -1.148 17.853 19.000 0.001 0.000 0.836 269 A HN 1.038 nan 8.150 nan 0.000 0.454 270 A N -1.036 121.785 122.820 0.000 0.000 2.019 270 A HA 0.372 4.692 4.320 -0.000 0.000 0.219 270 A C 1.388 178.972 177.584 0.000 0.000 1.164 270 A CA 1.504 53.542 52.037 0.000 0.000 0.644 270 A CB -0.730 18.270 19.000 0.000 0.000 0.805 270 A HN 1.422 nan 8.150 nan 0.000 0.449 271 A N -0.457 122.363 122.820 0.000 0.000 2.267 271 A HA 0.664 4.984 4.320 -0.000 0.000 0.315 271 A C 0.169 177.753 177.584 -0.000 0.000 1.297 271 A CA -0.354 51.682 52.037 -0.000 0.000 0.865 271 A CB 0.734 19.734 19.000 -0.000 0.000 1.165 271 A HN 0.330 nan 8.150 nan 0.000 0.513 272 L N 1.253 122.476 121.223 -0.000 0.000 3.486 272 L HA 0.488 4.828 4.340 -0.000 0.000 0.181 272 L C -0.744 176.126 176.870 -0.000 0.000 1.261 272 L CA 0.724 55.564 54.840 -0.000 0.000 0.909 272 L CB -0.204 41.855 42.059 0.000 0.000 1.742 272 L HN 0.675 nan 8.230 nan 0.000 0.599 273 D N 0.000 120.400 120.400 0.000 0.000 6.856 273 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 273 D CA 0.000 54.000 54.000 0.000 0.000 0.868 273 D CB 0.000 40.800 40.800 0.000 0.000 0.688 273 D HN 0.000 nan 8.370 nan 0.000 0.683