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 3huz_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 R N 2.111 122.612 120.500 0.002 0.000 2.239 3 R HA 0.699 5.039 4.340 0.000 0.000 0.332 3 R C -0.151 176.150 176.300 0.002 0.000 0.988 3 R CA -0.268 55.833 56.100 0.002 0.000 0.859 3 R CB 0.886 31.187 30.300 0.002 0.000 1.148 3 R HN 0.536 nan 8.270 nan 0.000 0.482 4 A N 6.410 129.231 122.820 0.002 0.000 3.015 4 A HA 0.149 4.470 4.320 0.000 0.000 0.293 4 A C 0.121 177.707 177.584 0.002 0.000 1.572 4 A CA -0.645 51.393 52.037 0.002 0.000 1.274 4 A CB -0.336 18.665 19.000 0.001 0.000 1.156 4 A HN 0.843 nan 8.150 nan 0.000 0.562 5 K N 0.126 120.528 120.400 0.003 0.000 2.188 5 K HA 0.235 4.555 4.320 0.000 0.000 0.246 5 K C 0.734 177.337 176.600 0.004 0.000 1.026 5 K CA 0.260 56.550 56.287 0.004 0.000 0.871 5 K CB -0.028 32.475 32.500 0.005 0.000 1.042 5 K HN 0.186 nan 8.250 nan 0.000 0.509 6 T N -0.090 114.467 114.554 0.006 0.000 2.569 6 T HA -0.039 4.311 4.350 0.000 0.000 0.263 6 T C 1.271 175.975 174.700 0.006 0.000 1.074 6 T CA 1.428 63.532 62.100 0.006 0.000 1.176 6 T CB -1.032 67.842 68.868 0.009 0.000 0.863 6 T HN 0.967 nan 8.240 nan 0.000 0.410 7 G N 0.234 109.039 108.800 0.008 0.000 2.527 7 G HA2 -0.308 3.652 3.960 0.000 0.000 0.262 7 G HA3 -0.308 3.652 3.960 0.000 0.000 0.262 7 G C 0.929 175.835 174.900 0.010 0.000 1.153 7 G CA 0.150 45.255 45.100 0.008 0.000 0.954 7 G HN 0.531 nan 8.290 nan 0.000 0.552 8 V N 1.512 121.432 119.914 0.009 0.000 2.788 8 V HA -0.067 4.053 4.120 0.000 0.000 0.251 8 V C 3.012 179.113 176.094 0.011 0.000 1.068 8 V CA 1.912 64.219 62.300 0.011 0.000 1.090 8 V CB -0.370 31.459 31.823 0.009 0.000 0.710 8 V HN 0.848 nan 8.190 nan 0.000 0.467 9 V N 0.659 120.577 119.914 0.007 0.000 2.418 9 V HA -0.381 3.739 4.120 0.000 0.000 0.258 9 V C 2.494 178.587 176.094 -0.003 0.000 1.088 9 V CA 2.779 65.080 62.300 0.001 0.000 1.091 9 V CB -0.989 30.833 31.823 -0.002 0.000 0.669 9 V HN 0.555 nan 8.190 nan 0.000 0.461 10 R N -0.333 120.171 120.500 0.007 0.000 2.090 10 R HA -0.019 4.321 4.340 0.000 0.000 0.219 10 R C 2.555 178.880 176.300 0.043 0.000 1.100 10 R CA 0.849 56.954 56.100 0.008 0.000 0.991 10 R CB -0.127 30.190 30.300 0.028 0.000 0.893 10 R HN 0.414 nan 8.270 nan 0.000 0.443 11 R N 0.368 120.901 120.500 0.055 0.000 2.096 11 R HA -0.129 4.211 4.340 0.000 0.000 0.240 11 R C 2.224 178.568 176.300 0.074 0.000 1.139 11 R CA 1.691 57.836 56.100 0.075 0.000 0.952 11 R CB -0.054 30.273 30.300 0.045 0.000 0.854 11 R HN 0.100 nan 8.270 nan 0.000 0.436 12 R N 0.962 121.486 120.500 0.040 0.000 2.171 12 R HA -0.197 4.143 4.340 0.000 0.000 0.226 12 R C 2.105 178.422 176.300 0.028 0.000 1.113 12 R CA 2.003 58.121 56.100 0.029 0.000 0.887 12 R CB -1.009 29.299 30.300 0.013 0.000 0.830 12 R HN 0.313 nan 8.270 nan 0.000 0.432 13 K N -0.456 119.938 120.400 -0.010 0.000 2.184 13 K HA -0.263 4.057 4.320 0.000 0.000 0.210 13 K C 2.151 178.723 176.600 -0.046 0.000 1.048 13 K CA 2.101 58.353 56.287 -0.058 0.000 0.931 13 K CB -0.310 32.104 32.500 -0.143 0.000 0.718 13 K HN 0.497 nan 8.250 nan 0.000 0.465 14 H N -0.668 118.413 119.070 0.018 0.000 2.337 14 H HA 0.076 4.632 4.556 0.000 0.000 0.311 14 H C 2.082 177.416 175.328 0.010 0.000 1.054 14 H CA 0.529 56.585 56.048 0.015 0.000 1.385 14 H CB 0.286 30.054 29.762 0.011 0.000 1.437 14 H HN -0.014 nan 8.280 nan 0.000 0.553 15 K N 1.377 121.865 120.400 0.147 0.000 2.228 15 K HA -0.239 4.081 4.320 0.000 0.000 0.205 15 K C 2.094 178.730 176.600 0.060 0.000 1.045 15 K CA 1.375 57.706 56.287 0.072 0.000 0.931 15 K CB 0.045 32.574 32.500 0.048 0.000 0.727 15 K HN 0.160 nan 8.250 nan 0.000 0.458 16 K N 0.594 121.034 120.400 0.067 0.000 2.001 16 K HA -0.130 4.190 4.320 0.000 0.000 0.208 16 K C 1.938 178.574 176.600 0.060 0.000 1.048 16 K CA 1.175 57.493 56.287 0.050 0.000 0.932 16 K CB 0.005 32.529 32.500 0.039 0.000 0.715 16 K HN 0.043 nan 8.250 nan 0.000 0.437 17 I N 2.076 122.701 120.570 0.092 0.000 2.315 17 I HA -0.221 3.949 4.170 0.000 0.000 0.248 17 I C 2.442 178.606 176.117 0.077 0.000 1.117 17 I CA 0.935 62.296 61.300 0.101 0.000 1.404 17 I CB -1.115 36.974 38.000 0.148 0.000 1.071 17 I HN 0.236 nan 8.210 nan 0.000 0.419 18 L N 0.823 122.089 121.223 0.071 0.000 1.971 18 L HA -0.260 4.080 4.340 0.000 0.000 0.215 18 L C 2.478 179.340 176.870 -0.012 0.000 1.072 18 L CA 1.670 56.523 54.840 0.022 0.000 0.758 18 L CB -0.757 41.306 42.059 0.007 0.000 0.889 18 L HN 0.205 nan 8.230 nan 0.000 0.433 19 K N -0.326 120.071 120.400 -0.004 0.000 2.374 19 K HA -0.216 4.104 4.320 0.000 0.000 0.202 19 K C 1.772 178.349 176.600 -0.038 0.000 1.044 19 K CA 0.884 57.158 56.287 -0.021 0.000 0.933 19 K CB -0.145 32.353 32.500 -0.004 0.000 0.745 19 K HN 0.259 nan 8.250 nan 0.000 0.474 20 L N -0.369 120.840 121.223 -0.024 0.000 2.477 20 L HA 0.111 4.451 4.340 0.000 0.000 0.220 20 L C 1.821 178.618 176.870 -0.121 0.000 1.106 20 L CA 0.934 55.759 54.840 -0.025 0.000 0.851 20 L CB -0.423 41.661 42.059 0.041 0.000 0.994 20 L HN 0.049 nan 8.230 nan 0.000 0.462 21 A N -0.710 121.999 122.820 -0.186 0.000 2.081 21 A HA -0.004 4.316 4.320 0.000 0.000 0.214 21 A C 0.870 177.986 177.584 -0.780 0.000 1.158 21 A CA -0.091 51.621 52.037 -0.541 0.000 0.724 21 A CB -0.093 18.831 19.000 -0.127 0.000 0.826 21 A HN 0.169 nan 8.150 nan 0.000 0.463 22 K N 0.525 120.708 120.400 -0.361 0.000 2.386 22 K HA -0.041 4.279 4.320 0.000 0.000 0.255 22 K C 0.878 177.290 176.600 -0.313 0.000 1.134 22 K CA 1.168 57.301 56.287 -0.257 0.000 1.203 22 K CB -1.078 31.333 32.500 -0.149 0.000 0.768 22 K HN 1.104 nan 8.250 nan 0.000 0.501 23 G N 2.671 111.342 108.800 -0.214 0.000 2.145 23 G HA2 -0.207 3.753 3.960 0.000 0.000 0.145 23 G HA3 -0.207 3.753 3.960 0.000 0.000 0.145 23 G C -0.361 174.607 174.900 0.115 0.000 1.017 23 G CA -0.534 44.517 45.100 -0.083 0.000 0.682 23 G HN 0.543 nan 8.290 nan 0.000 0.504 24 Y N -1.410 118.922 120.300 0.055 0.000 2.534 24 Y HA 0.511 5.061 4.550 0.000 0.000 0.329 24 Y C 1.298 177.277 175.900 0.132 0.000 1.154 24 Y CA -1.390 56.769 58.100 0.100 0.000 1.192 24 Y CB 1.246 39.752 38.460 0.076 0.000 1.275 24 Y HN 0.151 nan 8.280 nan 0.000 0.491 25 W N 1.548 122.940 121.300 0.154 0.000 2.394 25 W HA -0.011 4.649 4.660 0.000 0.000 0.320 25 W C 1.096 177.647 176.519 0.053 0.000 1.148 25 W CA 1.815 59.203 57.345 0.072 0.000 1.272 25 W CB -0.647 28.833 29.460 0.034 0.000 1.210 25 W HN 0.723 nan 8.180 nan 0.000 0.455 26 G N 0.915 109.963 108.800 0.413 0.000 2.311 26 G HA2 -0.102 3.858 3.960 0.000 0.000 0.274 26 G HA3 -0.102 3.858 3.960 0.000 0.000 0.274 26 G C 0.580 175.526 174.900 0.076 0.000 1.511 26 G CA 0.265 45.496 45.100 0.219 0.000 1.041 26 G HN 0.224 nan 8.290 nan 0.000 0.527 27 L N 0.046 121.306 121.223 0.062 0.000 2.622 27 L HA 0.119 4.459 4.340 0.000 0.000 0.233 27 L C 2.884 179.785 176.870 0.052 0.000 1.156 27 L CA 0.287 55.143 54.840 0.026 0.000 0.866 27 L CB -0.218 41.848 42.059 0.011 0.000 0.980 27 L HN 0.363 nan 8.230 nan 0.000 0.448 28 R N -0.197 120.361 120.500 0.097 0.000 2.185 28 R HA -0.189 4.151 4.340 0.000 0.000 0.247 28 R C 2.151 178.593 176.300 0.237 0.000 1.159 28 R CA 1.710 57.891 56.100 0.134 0.000 0.988 28 R CB -0.331 30.046 30.300 0.128 0.000 0.871 28 R HN 0.527 nan 8.270 nan 0.000 0.458 29 S N -1.091 114.718 115.700 0.181 0.000 2.539 29 S HA 0.174 4.644 4.470 0.000 0.000 0.221 29 S C 1.214 175.827 174.600 0.022 0.000 0.987 29 S CA -0.398 57.870 58.200 0.113 0.000 0.929 29 S CB 0.591 63.829 63.200 0.065 0.000 0.832 29 S HN 0.035 nan 8.310 nan 0.000 0.492 30 K N 1.404 121.811 120.400 0.012 0.000 2.367 30 K HA 0.307 4.627 4.320 0.000 0.000 0.198 30 K C 0.721 177.297 176.600 -0.042 0.000 1.132 30 K CA 0.329 56.602 56.287 -0.024 0.000 0.941 30 K CB -0.225 32.256 32.500 -0.032 0.000 1.052 30 K HN 0.345 nan 8.250 nan 0.000 0.507 31 S N 0.275 115.955 115.700 -0.033 0.000 2.499 31 S HA 0.449 4.919 4.470 0.000 0.000 0.279 31 S C 1.501 176.043 174.600 -0.096 0.000 1.219 31 S CA -0.326 57.834 58.200 -0.067 0.000 1.062 31 S CB -0.105 63.070 63.200 -0.042 0.000 0.978 31 S HN 0.196 nan 8.310 nan 0.000 0.489 32 F N 5.902 125.722 119.950 -0.216 0.000 2.000 32 F HA -0.123 4.404 4.527 0.000 0.000 0.296 32 F C 2.442 178.195 175.800 -0.079 0.000 1.159 32 F CA 2.163 59.960 58.000 -0.339 0.000 1.183 32 F CB -1.559 36.768 39.000 -1.121 0.000 0.959 32 F HN 0.990 nan 8.300 nan 0.000 0.490 33 R N 0.462 120.935 120.500 -0.045 0.000 2.303 33 R HA -0.120 4.220 4.340 0.000 0.000 0.225 33 R C 1.498 177.768 176.300 -0.050 0.000 1.114 33 R CA 1.548 57.648 56.100 -0.001 0.000 1.007 33 R CB -0.583 29.726 30.300 0.014 0.000 0.861 33 R HN 0.520 nan 8.270 nan 0.000 0.471 34 K N 0.377 120.750 120.400 -0.046 0.000 2.334 34 K HA 0.205 4.525 4.320 0.000 0.000 0.195 34 K C 1.862 178.442 176.600 -0.033 0.000 1.045 34 K CA 0.795 57.058 56.287 -0.039 0.000 1.004 34 K CB 0.488 32.982 32.500 -0.011 0.000 0.837 34 K HN 0.208 nan 8.250 nan 0.000 0.510 35 A N 1.681 124.494 122.820 -0.012 0.000 1.843 35 A HA -0.092 4.228 4.320 0.000 0.000 0.213 35 A C 2.212 179.774 177.584 -0.037 0.000 1.202 35 A CA 1.036 53.105 52.037 0.052 0.000 0.607 35 A CB -0.410 18.632 19.000 0.069 0.000 0.847 35 A HN 0.199 nan 8.150 nan 0.000 0.445 36 R N -0.093 120.342 120.500 -0.108 0.000 2.159 36 R HA -0.149 4.191 4.340 0.000 0.000 0.237 36 R C 1.926 177.700 176.300 -0.876 0.000 1.131 36 R CA 1.697 57.597 56.100 -0.334 0.000 0.982 36 R CB -0.222 29.968 30.300 -0.183 0.000 0.868 36 R HN 0.676 nan 8.270 nan 0.000 0.453 37 E N -0.761 119.112 120.200 -0.545 0.000 2.047 37 E HA -0.122 4.228 4.350 0.000 0.000 0.191 37 E C 1.754 178.133 176.600 -0.368 0.000 0.987 37 E CA 1.794 57.890 56.400 -0.508 0.000 0.799 37 E CB 0.077 29.650 29.700 -0.211 0.000 0.752 37 E HN 0.400 nan 8.360 nan 0.000 0.449 38 T N 1.751 116.163 114.554 -0.236 0.000 2.746 38 T HA -0.106 4.244 4.350 0.000 0.000 0.267 38 T C 1.972 176.602 174.700 -0.117 0.000 1.039 38 T CA 0.710 62.703 62.100 -0.179 0.000 1.142 38 T CB -0.192 68.521 68.868 -0.257 0.000 0.866 38 T HN 0.099 nan 8.240 nan 0.000 0.444 39 L N 0.006 121.179 121.223 -0.083 0.000 2.191 39 L HA -0.031 4.309 4.340 0.000 0.000 0.212 39 L C 2.239 179.230 176.870 0.202 0.000 1.103 39 L CA 1.244 56.133 54.840 0.082 0.000 0.769 39 L CB -0.629 41.505 42.059 0.125 0.000 0.908 39 L HN 0.339 nan 8.230 nan 0.000 0.438 40 F N -0.328 119.631 119.950 0.015 0.000 2.134 40 F HA -0.233 4.294 4.527 0.000 0.000 0.299 40 F C 2.647 178.405 175.800 -0.070 0.000 1.097 40 F CA 0.385 58.371 58.000 -0.023 0.000 1.264 40 F CB -0.283 38.696 39.000 -0.035 0.000 1.001 40 F HN 0.111 nan 8.300 nan 0.000 0.479 41 A N 0.342 123.216 122.820 0.090 0.000 1.897 41 A HA -0.021 4.299 4.320 0.000 0.000 0.215 41 A C 2.343 179.901 177.584 -0.043 0.000 1.181 41 A CA 1.292 53.241 52.037 -0.146 0.000 0.620 41 A CB -1.081 17.825 19.000 -0.157 0.000 0.821 41 A HN 0.302 nan 8.150 nan 0.000 0.443 42 A N -0.072 122.851 122.820 0.172 0.000 1.859 42 A HA -0.018 4.302 4.320 0.000 0.000 0.218 42 A C 2.518 180.247 177.584 0.242 0.000 1.209 42 A CA 2.470 54.678 52.037 0.285 0.000 0.639 42 A CB -1.718 17.422 19.000 0.234 0.000 0.835 42 A HN 0.888 nan 8.150 nan 0.000 0.450 43 G N -0.440 108.465 108.800 0.176 0.000 2.631 43 G HA2 -0.395 3.565 3.960 0.000 0.000 0.219 43 G HA3 -0.395 3.565 3.960 0.000 0.000 0.219 43 G C 1.447 176.420 174.900 0.122 0.000 1.214 43 G CA 1.292 46.478 45.100 0.144 0.000 0.785 43 G HN 0.726 nan 8.290 nan 0.000 0.596 44 N N -0.499 118.212 118.700 0.018 0.000 2.060 44 N HA -0.194 4.546 4.740 0.000 0.000 0.195 44 N C 2.070 177.608 175.510 0.045 0.000 1.028 44 N CA 1.589 54.618 53.050 -0.035 0.000 0.861 44 N CB -0.301 38.076 38.487 -0.184 0.000 1.029 44 N HN 0.553 nan 8.380 nan 0.000 0.428 45 Y N 1.253 121.580 120.300 0.045 0.000 2.070 45 Y HA -0.262 4.288 4.550 0.000 0.000 0.279 45 Y C 2.778 178.700 175.900 0.037 0.000 1.134 45 Y CA 0.773 58.859 58.100 -0.023 0.000 1.113 45 Y CB -0.372 38.169 38.460 0.135 0.000 0.981 45 Y HN 0.095 nan 8.280 nan 0.000 0.487 46 A N 0.153 123.183 122.820 0.350 0.000 1.881 46 A HA -0.360 3.960 4.320 0.000 0.000 0.219 46 A C 1.970 179.686 177.584 0.220 0.000 1.215 46 A CA 2.293 54.497 52.037 0.280 0.000 0.648 46 A CB -1.707 17.431 19.000 0.231 0.000 0.832 46 A HN 0.650 nan 8.150 nan 0.000 0.455 47 Y N 0.376 120.722 120.300 0.076 0.000 1.993 47 Y HA -0.223 4.327 4.550 0.000 0.000 0.267 47 Y C 2.744 178.653 175.900 0.015 0.000 1.155 47 Y CA 2.241 60.363 58.100 0.037 0.000 1.105 47 Y CB -0.910 37.555 38.460 0.009 0.000 0.960 47 Y HN 0.319 nan 8.280 nan 0.000 0.486 48 A N -0.769 122.049 122.820 -0.003 0.000 2.076 48 A HA -0.223 4.097 4.320 0.000 0.000 0.220 48 A C 1.839 179.326 177.584 -0.162 0.000 1.160 48 A CA 1.864 53.809 52.037 -0.154 0.000 0.653 48 A CB -0.992 17.962 19.000 -0.077 0.000 0.801 48 A HN 0.757 nan 8.150 nan 0.000 0.455 49 H N -0.482 118.610 119.070 0.036 0.000 2.529 49 H HA 0.066 4.622 4.556 0.000 0.000 0.277 49 H C 2.126 177.448 175.328 -0.010 0.000 0.999 49 H CA 0.907 56.967 56.048 0.021 0.000 1.256 49 H CB 0.004 29.792 29.762 0.044 0.000 1.402 49 H HN 0.496 nan 8.280 nan 0.000 0.566 50 R N 0.825 121.354 120.500 0.049 0.000 2.055 50 R HA -0.039 4.301 4.340 0.000 0.000 0.228 50 R C 1.843 178.122 176.300 -0.036 0.000 1.143 50 R CA 0.514 56.615 56.100 0.002 0.000 0.945 50 R CB -0.071 30.195 30.300 -0.057 0.000 0.841 50 R HN 0.140 nan 8.270 nan 0.000 0.429 51 K N 0.801 121.123 120.400 -0.130 0.000 2.520 51 K HA -0.099 4.221 4.320 0.000 0.000 0.197 51 K C 1.850 178.429 176.600 -0.035 0.000 1.044 51 K CA 0.799 57.019 56.287 -0.112 0.000 0.938 51 K CB -0.032 32.352 32.500 -0.193 0.000 0.767 51 K HN 0.096 nan 8.250 nan 0.000 0.481 52 R N 0.419 120.923 120.500 0.007 0.000 2.072 52 R HA 0.087 4.427 4.340 0.000 0.000 0.214 52 R C 2.194 178.523 176.300 0.048 0.000 1.168 52 R CA 0.531 56.654 56.100 0.037 0.000 1.020 52 R CB -0.577 29.782 30.300 0.099 0.000 0.914 52 R HN 0.150 nan 8.270 nan 0.000 0.449 53 R N 1.339 121.888 120.500 0.082 0.000 2.208 53 R HA -0.225 4.115 4.340 0.000 0.000 0.262 53 R C 1.662 178.080 176.300 0.197 0.000 1.166 53 R CA 1.843 58.039 56.100 0.159 0.000 0.987 53 R CB 0.046 30.446 30.300 0.167 0.000 0.887 53 R HN -0.008 nan 8.270 nan 0.000 0.459 54 K N 0.725 121.179 120.400 0.089 0.000 1.969 54 K HA -0.197 4.123 4.320 0.000 0.000 0.220 54 K C 1.978 178.610 176.600 0.052 0.000 1.040 54 K CA 2.164 58.491 56.287 0.067 0.000 0.981 54 K CB -0.803 31.723 32.500 0.044 0.000 0.746 54 K HN 0.465 nan 8.250 nan 0.000 0.444 55 R N 1.518 122.034 120.500 0.027 0.000 2.226 55 R HA -0.147 4.193 4.340 0.000 0.000 0.246 55 R C 1.516 177.778 176.300 -0.063 0.000 1.161 55 R CA 1.540 57.638 56.100 -0.003 0.000 0.997 55 R CB -0.549 29.750 30.300 -0.003 0.000 0.870 55 R HN 0.261 nan 8.270 nan 0.000 0.465 56 D N 1.004 121.365 120.400 -0.065 0.000 2.106 56 D HA -0.159 4.481 4.640 0.000 0.000 0.194 56 D C 1.841 177.929 176.300 -0.354 0.000 0.988 56 D CA 1.625 55.509 54.000 -0.194 0.000 0.845 56 D CB -0.318 40.352 40.800 -0.216 0.000 0.990 56 D HN 0.186 nan 8.370 nan 0.000 0.448 57 F N 1.240 120.858 119.950 -0.554 0.000 2.095 57 F HA -0.136 4.391 4.527 0.000 0.000 0.298 57 F C 2.644 177.679 175.800 -1.275 0.000 1.104 57 F CA 1.011 58.347 58.000 -1.107 0.000 1.232 57 F CB -0.671 37.411 39.000 -1.529 0.000 0.987 57 F HN -0.112 nan 8.300 nan 0.000 0.475 58 R N 0.699 120.851 120.500 -0.579 0.000 2.136 58 R HA -0.259 4.081 4.340 0.000 0.000 0.242 58 R C 2.383 178.676 176.300 -0.013 0.000 1.131 58 R CA 2.319 58.448 56.100 0.049 0.000 0.937 58 R CB -0.317 30.079 30.300 0.159 0.000 0.863 58 R HN 0.240 nan 8.270 nan 0.000 0.435 59 R N 0.410 120.835 120.500 -0.125 0.000 2.091 59 R HA -0.153 4.187 4.340 0.000 0.000 0.238 59 R C 2.376 178.577 176.300 -0.166 0.000 1.136 59 R CA 1.487 57.508 56.100 -0.131 0.000 0.959 59 R CB -0.651 29.563 30.300 -0.142 0.000 0.856 59 R HN 0.313 nan 8.270 nan 0.000 0.437 60 L N 0.654 121.705 121.223 -0.288 0.000 1.943 60 L HA -0.237 4.103 4.340 0.000 0.000 0.215 60 L C 1.854 178.675 176.870 -0.081 0.000 1.074 60 L CA 2.079 56.756 54.840 -0.272 0.000 0.759 60 L CB -1.063 40.717 42.059 -0.466 0.000 0.888 60 L HN 0.318 nan 8.230 nan 0.000 0.433 61 W N 0.732 122.039 121.300 0.012 0.000 2.290 61 W HA -0.298 4.362 4.660 0.000 0.000 0.328 61 W C 2.495 179.001 176.519 -0.022 0.000 1.272 61 W CA 0.801 58.156 57.345 0.016 0.000 1.262 61 W CB -1.401 28.098 29.460 0.065 0.000 1.151 61 W HN 0.203 nan 8.180 nan 0.000 0.473 62 I N 0.465 121.147 120.570 0.187 0.000 2.874 62 I HA -0.221 3.949 4.170 0.000 0.000 0.271 62 I C 1.724 177.742 176.117 -0.165 0.000 1.263 62 I CA 1.067 62.323 61.300 -0.073 0.000 1.443 62 I CB -1.857 35.982 38.000 -0.267 0.000 1.100 62 I HN -0.098 nan 8.210 nan 0.000 0.480 63 V N 0.379 120.257 119.914 -0.060 0.000 2.490 63 V HA -0.036 4.084 4.120 0.000 0.000 0.238 63 V C 2.467 178.534 176.094 -0.045 0.000 1.056 63 V CA 0.663 62.917 62.300 -0.077 0.000 1.075 63 V CB -0.546 31.229 31.823 -0.080 0.000 0.746 63 V HN 0.209 nan 8.190 nan 0.000 0.479 64 R N 0.279 120.766 120.500 -0.021 0.000 2.103 64 R HA -0.147 4.193 4.340 0.000 0.000 0.242 64 R C 2.217 178.454 176.300 -0.105 0.000 1.142 64 R CA 1.947 58.015 56.100 -0.053 0.000 0.960 64 R CB -0.622 29.663 30.300 -0.025 0.000 0.858 64 R HN 0.428 nan 8.270 nan 0.000 0.439 65 I N 1.117 121.647 120.570 -0.066 0.000 2.076 65 I HA -0.330 3.840 4.170 0.000 0.000 0.237 65 I C 2.156 178.239 176.117 -0.057 0.000 1.059 65 I CA 1.575 62.810 61.300 -0.108 0.000 1.317 65 I CB -0.466 37.554 38.000 0.034 0.000 1.037 65 I HN 0.178 nan 8.210 nan 0.000 0.398 66 N N 0.669 119.405 118.700 0.060 0.000 2.503 66 N HA -0.168 4.572 4.740 0.000 0.000 0.189 66 N C 1.410 176.928 175.510 0.013 0.000 1.048 66 N CA 1.293 54.391 53.050 0.080 0.000 0.905 66 N CB 0.055 38.571 38.487 0.048 0.000 0.951 66 N HN 0.426 nan 8.380 nan 0.000 0.446 67 A N 0.047 122.845 122.820 -0.036 0.000 1.844 67 A HA 0.304 4.624 4.320 0.000 0.000 0.212 67 A C 2.325 179.872 177.584 -0.062 0.000 1.221 67 A CA 1.239 53.248 52.037 -0.046 0.000 0.607 67 A CB -1.318 17.644 19.000 -0.064 0.000 0.878 67 A HN 0.337 nan 8.150 nan 0.000 0.451 68 A N -0.541 122.196 122.820 -0.139 0.000 1.851 68 A HA -0.281 4.039 4.320 0.000 0.000 0.216 68 A C 2.462 180.003 177.584 -0.071 0.000 1.195 68 A CA 2.096 54.020 52.037 -0.189 0.000 0.622 68 A CB -1.639 17.056 19.000 -0.509 0.000 0.831 68 A HN 1.181 nan 8.150 nan 0.000 0.444 69 C N -0.214 119.126 119.300 0.067 0.000 2.396 69 C HA -0.169 4.291 4.460 0.000 0.000 0.277 69 C C 2.730 177.791 174.990 0.120 0.000 1.231 69 C CA 1.781 60.915 59.018 0.192 0.000 1.775 69 C CB -1.508 26.267 27.740 0.059 0.000 2.036 69 C HN 0.640 nan 8.230 nan 0.000 0.484 70 R N -0.161 120.380 120.500 0.069 0.000 2.280 70 R HA -0.043 4.298 4.340 0.000 0.000 0.207 70 R C 2.419 178.764 176.300 0.076 0.000 1.043 70 R CA 1.023 57.170 56.100 0.078 0.000 1.006 70 R CB -0.169 30.165 30.300 0.056 0.000 0.885 70 R HN 0.738 nan 8.270 nan 0.000 0.467 71 Q N -0.721 119.109 119.800 0.050 0.000 1.969 71 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 71 Q C 0.438 176.566 176.000 0.214 0.000 0.978 71 Q CA 1.254 57.118 55.803 0.102 0.000 0.830 71 Q CB -0.125 28.667 28.738 0.090 0.000 0.896 71 Q HN 0.622 nan 8.270 nan 0.000 0.431 72 H N 0.899 120.049 119.070 0.133 0.000 4.635 72 H HA 0.161 4.717 4.556 0.000 0.000 0.197 72 H C 0.851 176.234 175.328 0.092 0.000 1.041 72 H CA -0.448 55.663 56.048 0.106 0.000 1.280 72 H CB -0.971 28.861 29.762 0.115 0.000 1.415 72 H HN 0.436 nan 8.280 nan 0.000 0.875 73 G N 1.234 110.146 108.800 0.186 0.000 2.601 73 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 73 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 73 G C -0.204 174.779 174.900 0.139 0.000 1.294 73 G CA -0.629 44.549 45.100 0.130 0.000 0.912 73 G HN 0.785 nan 8.290 nan 0.000 0.574 74 L N -2.212 119.083 121.223 0.119 0.000 3.625 74 L HA -0.066 4.274 4.340 0.000 0.000 0.504 74 L C -0.101 176.862 176.870 0.155 0.000 1.067 74 L CA 1.015 55.934 54.840 0.133 0.000 0.858 74 L CB -1.639 40.505 42.059 0.141 0.000 0.226 74 L HN 2.112 nan 8.230 nan 0.000 0.906 75 N N -0.228 118.567 118.700 0.159 0.000 2.404 75 N HA 0.473 5.213 4.740 0.000 0.000 0.297 75 N C 0.524 176.168 175.510 0.224 0.000 1.163 75 N CA -0.341 52.810 53.050 0.170 0.000 0.864 75 N CB 0.353 38.925 38.487 0.141 0.000 1.247 75 N HN 0.796 nan 8.380 nan 0.000 0.510 76 Y N 1.357 121.698 120.300 0.069 0.000 2.029 76 Y HA -0.396 4.154 4.550 0.000 0.000 0.269 76 Y C 2.282 178.263 175.900 0.135 0.000 1.201 76 Y CA 3.110 61.233 58.100 0.037 0.000 1.115 76 Y CB -0.642 37.806 38.460 -0.019 0.000 0.945 76 Y HN 0.699 nan 8.280 nan 0.000 0.497 77 S N -0.807 115.139 115.700 0.409 0.000 2.401 77 S HA -0.362 4.108 4.470 0.000 0.000 0.236 77 S C 1.857 176.558 174.600 0.167 0.000 1.058 77 S CA 2.571 60.944 58.200 0.289 0.000 1.151 77 S CB -1.611 61.715 63.200 0.211 0.000 1.049 77 S HN 0.634 nan 8.310 nan 0.000 0.432 78 T N 1.523 116.179 114.554 0.170 0.000 2.857 78 T HA 0.065 4.415 4.350 0.000 0.000 0.266 78 T C 1.369 176.160 174.700 0.152 0.000 1.048 78 T CA 1.096 63.297 62.100 0.170 0.000 1.139 78 T CB -0.732 68.223 68.868 0.144 0.000 0.874 78 T HN 0.466 nan 8.240 nan 0.000 0.455 79 F N 1.622 121.551 119.950 -0.034 0.000 2.184 79 F HA -0.194 4.333 4.527 0.000 0.000 0.301 79 F C 1.732 177.446 175.800 -0.142 0.000 1.076 79 F CA 1.103 59.049 58.000 -0.090 0.000 1.295 79 F CB -0.167 38.773 39.000 -0.100 0.000 1.026 79 F HN 0.041 nan 8.300 nan 0.000 0.494 80 I N -0.353 120.313 120.570 0.160 0.000 2.494 80 I HA -0.179 3.991 4.170 0.000 0.000 0.250 80 I C 2.278 178.434 176.117 0.065 0.000 1.112 80 I CA 1.276 62.612 61.300 0.059 0.000 1.438 80 I CB -1.741 36.202 38.000 -0.095 0.000 1.111 80 I HN 0.225 nan 8.210 nan 0.000 0.431 81 H N 1.352 120.421 119.070 -0.001 0.000 2.426 81 H HA -0.128 4.428 4.556 0.000 0.000 0.298 81 H C 2.071 177.378 175.328 -0.034 0.000 1.107 81 H CA 1.877 57.923 56.048 -0.003 0.000 1.298 81 H CB -0.362 29.406 29.762 0.011 0.000 1.377 81 H HN 0.268 nan 8.280 nan 0.000 0.519 82 G N -0.034 108.666 108.800 -0.167 0.000 2.417 82 G HA2 -0.152 3.808 3.960 0.000 0.000 0.212 82 G HA3 -0.152 3.808 3.960 0.000 0.000 0.212 82 G C 1.646 176.405 174.900 -0.235 0.000 1.187 82 G CA 0.424 45.361 45.100 -0.270 0.000 0.804 82 G HN 0.435 nan 8.290 nan 0.000 0.534 83 L N 0.327 121.402 121.223 -0.246 0.000 2.263 83 L HA -0.010 4.330 4.340 0.000 0.000 0.216 83 L C 2.475 179.276 176.870 -0.115 0.000 1.111 83 L CA 1.951 56.653 54.840 -0.230 0.000 0.773 83 L CB -0.094 41.852 42.059 -0.189 0.000 0.906 83 L HN 0.211 nan 8.230 nan 0.000 0.439 84 K N -0.836 119.516 120.400 -0.080 0.000 2.168 84 K HA -0.037 4.283 4.320 0.000 0.000 0.201 84 K C 2.061 178.623 176.600 -0.063 0.000 1.049 84 K CA 0.748 57.014 56.287 -0.034 0.000 0.974 84 K CB -0.166 32.353 32.500 0.030 0.000 0.792 84 K HN -0.082 nan 8.250 nan 0.000 0.463 85 K N 0.337 120.657 120.400 -0.134 0.000 2.442 85 K HA 0.032 4.352 4.320 0.000 0.000 0.198 85 K C 0.771 177.294 176.600 -0.129 0.000 1.044 85 K CA 1.069 57.258 56.287 -0.163 0.000 0.948 85 K CB 0.060 32.350 32.500 -0.351 0.000 0.762 85 K HN 0.206 nan 8.250 nan 0.000 0.472 86 A N -0.057 122.685 122.820 -0.130 0.000 2.387 86 A HA 0.268 4.588 4.320 0.000 0.000 0.234 86 A C 0.867 178.402 177.584 -0.082 0.000 1.253 86 A CA 0.459 52.428 52.037 -0.113 0.000 0.894 86 A CB -0.094 18.820 19.000 -0.143 0.000 0.963 86 A HN 0.272 nan 8.150 nan 0.000 0.508 87 G N 1.070 109.831 108.800 -0.064 0.000 2.396 87 G HA2 -0.225 3.735 3.960 0.000 0.000 0.288 87 G HA3 -0.225 3.735 3.960 0.000 0.000 0.288 87 G C 0.336 175.212 174.900 -0.041 0.000 0.926 87 G CA 0.833 45.908 45.100 -0.042 0.000 1.211 87 G HN 1.472 nan 8.290 nan 0.000 0.496 88 I N -2.216 118.326 120.570 -0.047 0.000 3.731 88 I HA 0.360 4.530 4.170 0.000 0.000 0.341 88 I C 1.090 177.194 176.117 -0.021 0.000 1.532 88 I CA -0.648 60.627 61.300 -0.042 0.000 1.163 88 I CB 0.114 38.076 38.000 -0.064 0.000 1.339 88 I HN 0.377 nan 8.210 nan 0.000 0.449 89 E N 0.880 121.073 120.200 -0.012 0.000 3.063 89 E HA -0.058 4.292 4.350 0.000 0.000 0.224 89 E C -0.542 176.060 176.600 0.002 0.000 0.925 89 E CA 0.145 56.546 56.400 0.001 0.000 0.851 89 E CB -0.595 29.106 29.700 0.003 0.000 1.023 89 E HN 0.524 nan 8.360 nan 0.000 0.390 90 V N 0.874 120.792 119.914 0.007 0.000 4.247 90 V HA 0.083 4.203 4.120 0.000 0.000 0.311 90 V C 0.733 176.839 176.094 0.019 0.000 1.570 90 V CA -0.138 62.165 62.300 0.004 0.000 0.886 90 V CB 0.776 32.599 31.823 -0.001 0.000 1.146 90 V HN 0.564 nan 8.190 nan 0.000 0.470 91 D N 0.852 121.266 120.400 0.023 0.000 2.975 91 D HA -0.303 4.338 4.640 0.000 0.000 0.168 91 D C 1.130 177.422 176.300 -0.014 0.000 1.704 91 D CA 2.475 56.504 54.000 0.049 0.000 1.953 91 D CB -0.640 40.238 40.800 0.130 0.000 1.364 91 D HN 1.015 nan 8.370 nan 0.000 0.409 92 R N 0.044 120.534 120.500 -0.015 0.000 3.615 92 R HA -0.315 4.025 4.340 0.000 0.000 0.248 92 R C 1.047 177.267 176.300 -0.133 0.000 1.073 92 R CA 2.341 58.410 56.100 -0.051 0.000 0.710 92 R CB -2.227 28.025 30.300 -0.081 0.000 1.074 92 R HN 0.531 nan 8.270 nan 0.000 0.494 93 K N -2.208 118.144 120.400 -0.080 0.000 8.880 93 K HA -0.428 3.892 4.320 0.000 0.000 0.492 93 K C 1.271 177.475 176.600 -0.659 0.000 0.399 93 K CA 2.264 58.478 56.287 -0.122 0.000 1.911 93 K CB -1.964 30.627 32.500 0.152 0.000 0.814 93 K HN 0.521 nan 8.250 nan 0.000 1.000 94 N N 0.310 118.327 118.700 -1.138 0.000 2.137 94 N HA -0.126 4.614 4.740 0.000 0.000 0.190 94 N C 1.306 176.322 175.510 -0.824 0.000 1.017 94 N CA 2.001 53.995 53.050 -1.759 0.000 0.859 94 N CB -0.047 37.747 38.487 -1.156 0.000 1.002 94 N HN 0.444 nan 8.380 nan 0.000 0.428 95 L N -0.755 120.195 121.223 -0.455 0.000 2.640 95 L HA 0.383 4.723 4.340 0.000 0.000 0.230 95 L C 1.551 178.342 176.870 -0.131 0.000 1.123 95 L CA 0.062 54.767 54.840 -0.225 0.000 0.900 95 L CB -0.010 41.967 42.059 -0.136 0.000 1.146 95 L HN 0.185 nan 8.230 nan 0.000 0.484 96 A N -0.052 122.671 122.820 -0.162 0.000 2.209 96 A HA -0.167 4.153 4.320 0.000 0.000 0.212 96 A C 1.701 179.248 177.584 -0.062 0.000 1.158 96 A CA 1.157 53.181 52.037 -0.021 0.000 0.742 96 A CB -0.425 18.576 19.000 0.001 0.000 0.790 96 A HN 0.591 nan 8.150 nan 0.000 0.472 97 D N 0.502 120.836 120.400 -0.110 0.000 2.392 97 D HA -0.127 4.513 4.640 0.000 0.000 0.228 97 D C 1.455 177.703 176.300 -0.086 0.000 1.003 97 D CA 0.242 54.191 54.000 -0.086 0.000 0.917 97 D CB -0.531 40.246 40.800 -0.039 0.000 0.890 97 D HN 0.510 nan 8.370 nan 0.000 0.532 98 L N 1.015 122.220 121.223 -0.031 0.000 1.978 98 L HA -0.283 4.057 4.340 0.000 0.000 0.218 98 L C 2.838 179.677 176.870 -0.052 0.000 1.075 98 L CA 1.781 56.650 54.840 0.049 0.000 0.767 98 L CB -0.981 41.223 42.059 0.241 0.000 0.890 98 L HN 0.109 nan 8.230 nan 0.000 0.434 99 A N -0.636 121.947 122.820 -0.395 0.000 2.183 99 A HA -0.205 4.115 4.320 0.000 0.000 0.224 99 A C 2.141 179.552 177.584 -0.288 0.000 1.169 99 A CA 2.258 53.834 52.037 -0.768 0.000 0.674 99 A CB -0.860 17.319 19.000 -1.368 0.000 0.812 99 A HN 0.303 nan 8.150 nan 0.000 0.481 100 V N -0.706 119.112 119.914 -0.161 0.000 2.403 100 V HA 0.002 4.122 4.120 0.000 0.000 0.228 100 V C 1.299 177.380 176.094 -0.022 0.000 1.082 100 V CA 1.020 63.275 62.300 -0.075 0.000 1.073 100 V CB -0.478 31.317 31.823 -0.046 0.000 0.696 100 V HN 0.527 nan 8.190 nan 0.000 0.485 101 R N 1.252 121.750 120.500 -0.003 0.000 2.500 101 R HA 0.263 4.603 4.340 0.000 0.000 0.275 101 R C -0.010 176.316 176.300 0.043 0.000 1.051 101 R CA -0.140 55.972 56.100 0.019 0.000 1.088 101 R CB 0.237 30.547 30.300 0.017 0.000 1.063 101 R HN 0.633 nan 8.270 nan 0.000 0.511 102 E N 0.294 120.525 120.200 0.052 0.000 2.183 102 E HA -0.152 4.198 4.350 0.000 0.000 0.196 102 E C -1.848 174.823 176.600 0.118 0.000 1.364 102 E CA 0.185 56.627 56.400 0.071 0.000 0.700 102 E CB -1.125 28.611 29.700 0.061 0.000 1.106 102 E HN 0.530 nan 8.360 nan 0.000 0.347 103 P HA -0.137 nan 4.420 nan 0.000 0.239 103 P C 0.671 178.144 177.300 0.289 0.000 1.184 103 P CA 0.959 64.197 63.100 0.229 0.000 0.760 103 P CB 0.349 32.153 31.700 0.173 0.000 0.884 104 Q N -0.554 119.352 119.800 0.177 0.000 2.204 104 Q HA -0.016 4.324 4.340 0.000 0.000 0.198 104 Q C 2.257 178.321 176.000 0.107 0.000 0.946 104 Q CA 0.848 56.725 55.803 0.123 0.000 0.859 104 Q CB -1.628 27.149 28.738 0.066 0.000 0.946 104 Q HN 0.051 nan 8.270 nan 0.000 0.474 105 V N 0.896 120.880 119.914 0.116 0.000 2.287 105 V HA -0.251 3.869 4.120 0.000 0.000 0.248 105 V C 1.981 178.142 176.094 0.112 0.000 1.053 105 V CA 2.039 64.394 62.300 0.091 0.000 1.027 105 V CB -0.704 31.178 31.823 0.098 0.000 0.646 105 V HN 0.318 nan 8.190 nan 0.000 0.447 106 F N 1.511 121.515 119.950 0.091 0.000 2.146 106 F HA 0.007 4.534 4.527 0.000 0.000 0.298 106 F C 2.309 178.231 175.800 0.203 0.000 1.096 106 F CA 1.199 59.281 58.000 0.137 0.000 1.275 106 F CB -0.577 38.493 39.000 0.117 0.000 1.008 106 F HN 0.047 nan 8.300 nan 0.000 0.480 107 A N 0.267 123.193 122.820 0.177 0.000 1.883 107 A HA -0.266 4.054 4.320 0.000 0.000 0.217 107 A C 2.272 179.831 177.584 -0.042 0.000 1.186 107 A CA 1.910 54.072 52.037 0.209 0.000 0.624 107 A CB -1.205 17.922 19.000 0.211 0.000 0.822 107 A HN 0.598 nan 8.150 nan 0.000 0.444 108 E N -0.123 120.047 120.200 -0.051 0.000 2.049 108 E HA -0.231 4.119 4.350 0.000 0.000 0.198 108 E C 1.958 178.465 176.600 -0.154 0.000 1.007 108 E CA 1.499 57.848 56.400 -0.086 0.000 0.809 108 E CB -0.314 29.354 29.700 -0.054 0.000 0.749 108 E HN 0.582 nan 8.360 nan 0.000 0.450 109 L N 0.442 121.548 121.223 -0.195 0.000 2.064 109 L HA -0.295 4.045 4.340 0.000 0.000 0.216 109 L C 2.571 179.173 176.870 -0.447 0.000 1.077 109 L CA 1.369 56.038 54.840 -0.284 0.000 0.766 109 L CB -0.562 41.342 42.059 -0.258 0.000 0.890 109 L HN 0.147 nan 8.230 nan 0.000 0.435 110 V N -0.612 119.032 119.914 -0.450 0.000 2.214 110 V HA -0.294 3.826 4.120 0.000 0.000 0.245 110 V C 2.486 178.408 176.094 -0.287 0.000 1.047 110 V CA 1.974 64.024 62.300 -0.416 0.000 0.998 110 V CB -0.660 31.146 31.823 -0.029 0.000 0.633 110 V HN 0.438 nan 8.190 nan 0.000 0.446 111 E N -0.009 120.094 120.200 -0.162 0.000 2.136 111 E HA -0.277 4.073 4.350 0.000 0.000 0.202 111 E C 2.349 178.853 176.600 -0.160 0.000 1.019 111 E CA 1.305 57.626 56.400 -0.131 0.000 0.819 111 E CB -0.490 29.146 29.700 -0.107 0.000 0.739 111 E HN 0.341 nan 8.360 nan 0.000 0.458 112 R N 0.252 120.637 120.500 -0.190 0.000 2.105 112 R HA -0.087 4.253 4.340 0.000 0.000 0.239 112 R C 2.161 178.328 176.300 -0.222 0.000 1.135 112 R CA 1.215 57.204 56.100 -0.185 0.000 0.967 112 R CB -0.719 29.467 30.300 -0.190 0.000 0.861 112 R HN 0.217 nan 8.270 nan 0.000 0.442 113 A N 2.146 124.776 122.820 -0.317 0.000 1.858 113 A HA -0.162 4.158 4.320 0.000 0.000 0.216 113 A C 1.868 179.316 177.584 -0.227 0.000 1.190 113 A CA 1.746 53.575 52.037 -0.347 0.000 0.617 113 A CB -0.355 18.301 19.000 -0.573 0.000 0.827 113 A HN 0.308 nan 8.150 nan 0.000 0.443 114 K N 0.251 120.545 120.400 -0.177 0.000 2.515 114 K HA 0.115 4.435 4.320 0.000 0.000 0.196 114 K C 1.718 178.258 176.600 -0.100 0.000 1.038 114 K CA 1.131 57.352 56.287 -0.110 0.000 0.967 114 K CB -0.545 31.913 32.500 -0.069 0.000 0.780 114 K HN 0.347 nan 8.250 nan 0.000 0.483 115 A N 2.112 124.861 122.820 -0.118 0.000 1.843 115 A HA 0.134 4.454 4.320 0.000 0.000 0.213 115 A C 2.561 180.082 177.584 -0.104 0.000 1.202 115 A CA 1.487 53.464 52.037 -0.099 0.000 0.607 115 A CB -0.768 18.171 19.000 -0.101 0.000 0.847 115 A HN 0.382 nan 8.150 nan 0.000 0.445 116 A N -1.233 121.507 122.820 -0.133 0.000 1.940 116 A HA -0.133 4.187 4.320 0.000 0.000 0.219 116 A C 1.503 178.993 177.584 -0.157 0.000 1.176 116 A CA 1.248 53.198 52.037 -0.145 0.000 0.631 116 A CB -0.409 18.483 19.000 -0.179 0.000 0.814 116 A HN 0.424 nan 8.150 nan 0.000 0.446 117 Q N 1.188 120.892 119.800 -0.160 0.000 3.151 117 Q HA 0.183 4.523 4.340 0.000 0.000 0.277 117 Q C 0.683 176.641 176.000 -0.071 0.000 1.343 117 Q CA 0.301 56.026 55.803 -0.131 0.000 0.925 117 Q CB -0.840 27.838 28.738 -0.101 0.000 1.771 117 Q HN 0.541 nan 8.270 nan 0.000 0.514 118 G N 0.000 108.761 108.800 -0.065 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925