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 2qbk_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 L N 6.631 127.816 121.223 -0.064 0.000 2.588 2 L HA 0.442 4.782 4.340 -0.000 0.000 0.256 2 L C -1.429 175.265 176.870 -0.292 0.000 1.083 2 L CA 0.229 54.985 54.840 -0.141 0.000 0.909 2 L CB 1.157 43.130 42.059 -0.144 0.000 1.121 2 L HN 0.783 nan 8.230 nan 0.000 0.470 3 Q N 2.728 122.354 119.800 -0.291 0.000 2.553 3 Q HA 0.802 5.142 4.340 -0.000 0.000 0.293 3 Q C -2.789 173.002 176.000 -0.350 0.000 1.038 3 Q CA -2.183 53.307 55.803 -0.522 0.000 0.777 3 Q CB 1.489 29.778 28.738 -0.749 0.000 1.487 3 Q HN 0.301 nan 8.270 nan 0.000 0.426 4 P HA 0.070 nan 4.420 nan 0.000 0.268 4 P C 0.005 177.178 177.300 -0.211 0.000 1.204 4 P CA -0.287 62.693 63.100 -0.200 0.000 0.768 4 P CB 0.677 32.202 31.700 -0.292 0.000 0.842 5 K N 1.954 122.299 120.400 -0.092 0.000 2.288 5 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 5 K C 0.643 177.209 176.600 -0.056 0.000 1.048 5 K CA 1.015 57.262 56.287 -0.066 0.000 0.956 5 K CB 0.237 32.713 32.500 -0.039 0.000 0.746 5 K HN 0.436 nan 8.250 nan 0.000 0.461 6 R N -0.027 120.437 120.500 -0.060 0.000 2.594 6 R HA 0.156 4.496 4.340 -0.000 0.000 0.265 6 R C -1.485 174.802 176.300 -0.022 0.000 1.070 6 R CA -0.184 55.896 56.100 -0.033 0.000 0.909 6 R CB 1.917 32.200 30.300 -0.029 0.000 1.243 6 R HN 0.005 nan 8.270 nan 0.000 0.455 7 T N 0.125 114.688 114.554 0.014 0.000 2.952 7 T HA 0.251 4.601 4.350 -0.000 0.000 0.305 7 T C 0.263 174.965 174.700 0.004 0.000 1.064 7 T CA -0.988 61.144 62.100 0.053 0.000 1.008 7 T CB 2.113 71.085 68.868 0.173 0.000 1.078 7 T HN 0.394 nan 8.240 nan 0.000 0.459 8 K N 0.437 120.802 120.400 -0.057 0.000 2.504 8 K HA 0.326 4.646 4.320 -0.000 0.000 0.195 8 K C -0.867 175.396 176.600 -0.562 0.000 1.036 8 K CA 0.394 56.507 56.287 -0.290 0.000 0.984 8 K CB -0.200 32.107 32.500 -0.321 0.000 0.788 8 K HN 0.611 nan 8.250 nan 0.000 0.488 9 F N -0.561 119.426 119.950 0.062 0.000 2.653 9 F HA 0.358 4.885 4.527 -0.000 0.000 0.327 9 F C 0.774 176.629 175.800 0.092 0.000 1.195 9 F CA -1.089 56.944 58.000 0.054 0.000 0.993 9 F CB 1.523 40.538 39.000 0.024 0.000 1.259 9 F HN -0.315 nan 8.300 nan 0.000 0.478 10 R N 1.437 122.094 120.500 0.262 0.000 2.152 10 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 10 R C -0.301 176.074 176.300 0.124 0.000 1.117 10 R CA 1.127 57.342 56.100 0.193 0.000 0.981 10 R CB 0.226 30.603 30.300 0.129 0.000 0.870 10 R HN 0.540 nan 8.270 nan 0.000 0.451 11 K N 0.066 120.532 120.400 0.110 0.000 2.541 11 K HA 0.283 4.603 4.320 -0.000 0.000 0.250 11 K C -0.967 175.627 176.600 -0.010 0.000 0.950 11 K CA -0.274 56.020 56.287 0.011 0.000 0.805 11 K CB 2.628 35.118 32.500 -0.015 0.000 1.166 11 K HN -0.094 nan 8.250 nan 0.000 0.430 12 M N 2.316 121.909 119.600 -0.011 0.000 2.409 12 M HA 0.275 4.755 4.480 -0.000 0.000 0.329 12 M C 0.192 176.506 176.300 0.023 0.000 1.180 12 M CA -0.419 54.870 55.300 -0.019 0.000 1.053 12 M CB 0.860 33.490 32.600 0.050 0.000 1.586 12 M HN 0.685 nan 8.290 nan 0.000 0.461 13 H N 1.153 120.199 119.070 -0.040 0.000 2.540 13 H HA -0.051 4.505 4.556 -0.000 0.000 0.383 13 H C 0.743 176.058 175.328 -0.022 0.000 1.859 13 H CA 0.221 56.246 56.048 -0.038 0.000 1.451 13 H CB 0.750 30.488 29.762 -0.040 0.000 1.584 13 H HN 0.611 nan 8.280 nan 0.000 0.575 14 K N 0.104 120.563 120.400 0.099 0.000 1.995 14 K HA 0.032 4.352 4.320 -0.000 0.000 0.207 14 K C 0.756 177.383 176.600 0.046 0.000 1.041 14 K CA 0.909 57.218 56.287 0.036 0.000 0.942 14 K CB -0.293 32.198 32.500 -0.014 0.000 0.731 14 K HN 0.856 nan 8.250 nan 0.000 0.439 15 G N 1.004 109.824 108.800 0.034 0.000 2.752 15 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.234 15 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.234 15 G C -0.989 173.927 174.900 0.027 0.000 1.367 15 G CA 0.225 45.348 45.100 0.038 0.000 0.879 15 G HN 0.560 nan 8.290 nan 0.000 0.563 16 R N -1.315 119.203 120.500 0.030 0.000 2.728 16 R HA 0.467 4.807 4.340 -0.000 0.000 0.274 16 R C -0.566 175.751 176.300 0.028 0.000 1.032 16 R CA -0.878 55.237 56.100 0.025 0.000 0.866 16 R CB 0.524 30.833 30.300 0.016 0.000 1.263 16 R HN 0.647 nan 8.270 nan 0.000 0.475 17 N N -0.193 118.523 118.700 0.026 0.000 2.434 17 N HA 0.337 5.077 4.740 -0.000 0.000 0.266 17 N C -0.176 175.347 175.510 0.021 0.000 1.223 17 N CA -0.723 52.343 53.050 0.026 0.000 0.972 17 N CB 0.653 39.155 38.487 0.026 0.000 1.207 17 N HN 0.310 nan 8.380 nan 0.000 0.525 18 R N 0.594 121.106 120.500 0.021 0.000 2.517 18 R HA 0.224 4.564 4.340 -0.000 0.000 0.434 18 R C 0.054 176.363 176.300 0.016 0.000 0.884 18 R CA -0.246 55.865 56.100 0.017 0.000 1.090 18 R CB 0.017 30.326 30.300 0.016 0.000 1.601 18 R HN 0.935 nan 8.270 nan 0.000 0.579 19 G N 1.539 110.350 108.800 0.018 0.000 2.791 19 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 19 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 19 G C -0.282 174.628 174.900 0.015 0.000 1.380 19 G CA -0.273 44.837 45.100 0.017 0.000 0.904 19 G HN 0.263 nan 8.290 nan 0.000 0.563 20 L N -2.635 118.596 121.223 0.013 0.000 3.389 20 L HA -0.038 4.302 4.340 -0.000 0.000 0.644 20 L C 1.550 178.427 176.870 0.012 0.000 1.039 20 L CA 1.114 55.960 54.840 0.010 0.000 1.211 20 L CB -2.745 39.318 42.059 0.008 0.000 1.459 20 L HN 2.307 nan 8.230 nan 0.000 0.785 21 A N 3.279 126.107 122.820 0.013 0.000 2.398 21 A HA 0.479 4.799 4.320 -0.000 0.000 0.264 21 A C 1.242 178.832 177.584 0.010 0.000 1.564 21 A CA 0.738 52.785 52.037 0.015 0.000 0.828 21 A CB 0.303 19.313 19.000 0.018 0.000 1.444 21 A HN 0.717 nan 8.150 nan 0.000 0.565 22 Q N -1.387 118.419 119.800 0.010 0.000 2.642 22 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 22 Q C 1.288 177.286 176.000 -0.003 0.000 0.845 22 Q CA 0.818 56.623 55.803 0.004 0.000 0.873 22 Q CB -0.819 27.924 28.738 0.007 0.000 1.190 22 Q HN 0.825 nan 8.270 nan 0.000 0.642 23 G N 2.281 111.083 108.800 0.004 0.000 2.661 23 G HA2 0.198 4.158 3.960 -0.000 0.000 0.292 23 G HA3 0.198 4.158 3.960 -0.000 0.000 0.292 23 G C 0.375 175.269 174.900 -0.010 0.000 0.781 23 G CA 0.325 45.425 45.100 -0.001 0.000 1.860 23 G HN 0.111 nan 8.290 nan 0.000 0.512 24 T N 2.134 116.674 114.554 -0.024 0.000 2.754 24 T HA -0.029 4.321 4.350 -0.000 0.000 0.238 24 T C 0.890 175.561 174.700 -0.049 0.000 1.091 24 T CA 0.938 63.020 62.100 -0.030 0.000 1.358 24 T CB -0.294 68.554 68.868 -0.033 0.000 1.006 24 T HN 0.620 nan 8.240 nan 0.000 0.411 25 D N 3.102 123.461 120.400 -0.067 0.000 2.414 25 D HA 0.326 4.966 4.640 -0.000 0.000 0.242 25 D C 0.694 176.928 176.300 -0.111 0.000 1.129 25 D CA -0.562 53.382 54.000 -0.095 0.000 0.885 25 D CB 0.006 40.745 40.800 -0.102 0.000 1.198 25 D HN 0.345 nan 8.370 nan 0.000 0.437 26 V N 0.173 120.007 119.914 -0.133 0.000 3.549 26 V HA 0.192 4.312 4.120 -0.000 0.000 0.300 26 V C 0.459 176.425 176.094 -0.214 0.000 1.154 26 V CA 0.194 62.407 62.300 -0.144 0.000 1.268 26 V CB 0.695 32.414 31.823 -0.173 0.000 1.054 26 V HN 0.662 nan 8.190 nan 0.000 0.501 27 S N 0.851 116.370 115.700 -0.301 0.000 2.933 27 S HA 0.401 4.871 4.470 -0.000 0.000 0.236 27 S C -0.086 173.922 174.600 -0.987 0.000 0.836 27 S CA 0.119 57.986 58.200 -0.556 0.000 1.298 27 S CB -0.110 62.740 63.200 -0.582 0.000 1.243 27 S HN 0.787 nan 8.310 nan 0.000 0.607 28 F N 0.430 120.050 119.950 -0.550 0.000 2.938 28 F HA 0.487 5.014 4.527 -0.000 0.000 0.370 28 F C 1.425 176.543 175.800 -1.137 0.000 0.981 28 F CA 0.209 57.604 58.000 -1.009 0.000 1.108 28 F CB 0.740 38.711 39.000 -1.715 0.000 1.086 28 F HN 0.288 nan 8.300 nan 0.000 0.569 29 G N -0.335 108.194 108.800 -0.453 0.000 3.354 29 G HA2 0.424 4.384 3.960 -0.000 0.000 0.174 29 G HA3 0.424 4.384 3.960 -0.000 0.000 0.174 29 G C 0.184 174.974 174.900 -0.183 0.000 1.140 29 G CA 0.358 45.377 45.100 -0.135 0.000 0.897 29 G HN -0.002 nan 8.290 nan 0.000 0.685 30 S N -1.188 114.352 115.700 -0.266 0.000 2.760 30 S HA 0.481 4.951 4.470 -0.000 0.000 0.263 30 S C -0.220 173.696 174.600 -1.139 0.000 1.007 30 S CA -0.361 57.405 58.200 -0.723 0.000 1.358 30 S CB 0.036 62.687 63.200 -0.916 0.000 1.228 30 S HN 0.334 nan 8.310 nan 0.000 0.684 31 F N 0.748 120.670 119.950 -0.048 0.000 3.862 31 F HA 0.868 5.395 4.527 -0.000 0.000 0.302 31 F C 1.254 176.859 175.800 -0.326 0.000 1.389 31 F CA -0.072 57.758 58.000 -0.283 0.000 0.949 31 F CB -0.062 38.955 39.000 0.028 0.000 1.767 31 F HN 0.340 nan 8.300 nan 0.000 0.469 32 G N 0.228 108.774 108.800 -0.424 0.000 2.254 32 G HA2 0.151 4.111 3.960 -0.000 0.000 0.193 32 G HA3 0.151 4.111 3.960 -0.000 0.000 0.193 32 G C -1.956 172.388 174.900 -0.926 0.000 1.233 32 G CA -0.474 44.202 45.100 -0.707 0.000 1.290 32 G HN 0.671 nan 8.290 nan 0.000 0.517 33 L N -0.100 120.977 121.223 -0.243 0.000 2.592 33 L HA 0.586 4.926 4.340 -0.000 0.000 0.258 33 L C -0.777 176.112 176.870 0.032 0.000 0.926 33 L CA -0.886 53.938 54.840 -0.026 0.000 0.885 33 L CB 2.415 44.591 42.059 0.195 0.000 1.380 33 L HN 0.732 nan 8.230 nan 0.000 0.415 34 K N 0.693 121.115 120.400 0.037 0.000 2.168 34 K HA 0.739 5.059 4.320 -0.000 0.000 0.239 34 K C 0.452 177.086 176.600 0.057 0.000 0.999 34 K CA 0.439 56.743 56.287 0.030 0.000 0.900 34 K CB 1.868 34.375 32.500 0.011 0.000 1.111 34 K HN 0.569 nan 8.250 nan 0.000 0.452 35 A N 0.935 123.782 122.820 0.044 0.000 1.843 35 A HA 0.040 4.360 4.320 -0.000 0.000 0.213 35 A C 1.060 178.672 177.584 0.045 0.000 1.202 35 A CA 1.935 54.001 52.037 0.049 0.000 0.607 35 A CB -0.617 18.405 19.000 0.037 0.000 0.847 35 A HN 0.700 nan 8.150 nan 0.000 0.445 36 V N -2.488 117.447 119.914 0.035 0.000 0.516 36 V HA -0.276 3.844 4.120 -0.000 0.000 0.092 36 V C 1.212 177.323 176.094 0.029 0.000 2.243 36 V CA 1.700 64.019 62.300 0.032 0.000 3.573 36 V CB -1.990 29.856 31.823 0.039 0.000 0.862 36 V HN 1.355 nan 8.190 nan 0.000 0.902 37 G N 0.515 109.335 108.800 0.033 0.000 2.481 37 G HA2 0.693 4.653 3.960 -0.000 0.000 0.315 37 G HA3 0.693 4.653 3.960 -0.000 0.000 0.315 37 G C -0.566 174.352 174.900 0.029 0.000 1.231 37 G CA -0.434 44.683 45.100 0.028 0.000 0.968 37 G HN 0.791 nan 8.290 nan 0.000 0.482 38 R N -0.180 120.335 120.500 0.025 0.000 2.615 38 R HA 0.782 5.122 4.340 -0.000 0.000 0.270 38 R C 0.517 176.832 176.300 0.025 0.000 1.081 38 R CA 0.080 56.195 56.100 0.025 0.000 1.154 38 R CB 0.832 31.145 30.300 0.022 0.000 1.063 38 R HN 0.976 nan 8.270 nan 0.000 0.519 39 G N 0.147 108.962 108.800 0.026 0.000 2.452 39 G HA2 0.317 4.277 3.960 -0.000 0.000 0.224 39 G HA3 0.317 4.277 3.960 -0.000 0.000 0.224 39 G C -1.668 173.247 174.900 0.024 0.000 1.208 39 G CA -0.908 44.206 45.100 0.023 0.000 0.946 39 G HN 0.819 nan 8.290 nan 0.000 0.481 40 R N -0.913 119.596 120.500 0.016 0.000 2.604 40 R HA 0.639 4.979 4.340 -0.000 0.000 0.261 40 R C -1.653 174.642 176.300 -0.008 0.000 1.080 40 R CA -0.958 55.148 56.100 0.011 0.000 0.917 40 R CB 1.099 31.404 30.300 0.010 0.000 1.252 40 R HN 0.480 nan 8.270 nan 0.000 0.456 41 L N 2.415 123.635 121.223 -0.005 0.000 2.280 41 L HA 0.398 4.738 4.340 -0.000 0.000 0.287 41 L C 1.039 177.874 176.870 -0.058 0.000 1.023 41 L CA -0.919 53.910 54.840 -0.018 0.000 0.819 41 L CB 2.093 44.160 42.059 0.013 0.000 1.212 41 L HN 0.972 nan 8.230 nan 0.000 0.420 42 T N 0.136 114.619 114.554 -0.119 0.000 3.658 42 T HA 0.215 4.565 4.350 -0.000 0.000 0.250 42 T C 1.339 175.987 174.700 -0.086 0.000 1.060 42 T CA 0.403 62.385 62.100 -0.197 0.000 0.962 42 T CB -0.093 68.556 68.868 -0.366 0.000 1.075 42 T HN 0.885 nan 8.240 nan 0.000 0.610 43 A N 2.235 125.025 122.820 -0.049 0.000 1.285 43 A HA -0.450 3.870 4.320 -0.000 0.000 0.233 43 A C 1.842 179.415 177.584 -0.018 0.000 0.551 43 A CA 2.480 54.488 52.037 -0.048 0.000 1.094 43 A CB -2.153 16.814 19.000 -0.055 0.000 1.471 43 A HN 0.655 nan 8.150 nan 0.000 0.723 44 R N 0.177 120.671 120.500 -0.010 0.000 2.204 44 R HA -0.259 4.081 4.340 -0.000 0.000 0.253 44 R C 2.322 178.624 176.300 0.003 0.000 1.172 44 R CA 2.367 58.468 56.100 0.003 0.000 0.994 44 R CB -0.315 29.990 30.300 0.009 0.000 0.874 44 R HN 0.882 nan 8.270 nan 0.000 0.462 45 Q N 0.186 119.984 119.800 -0.004 0.000 2.033 45 Q HA -0.105 4.235 4.340 -0.000 0.000 0.196 45 Q C 2.339 178.372 176.000 0.056 0.000 0.970 45 Q CA 1.668 57.479 55.803 0.013 0.000 0.828 45 Q CB -0.309 28.429 28.738 0.001 0.000 0.895 45 Q HN 0.541 nan 8.270 nan 0.000 0.440 46 I N -0.766 119.854 120.570 0.083 0.000 2.208 46 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 46 I C 2.193 178.423 176.117 0.188 0.000 1.097 46 I CA 1.552 62.969 61.300 0.196 0.000 1.363 46 I CB -0.286 37.800 38.000 0.143 0.000 1.051 46 I HN 0.115 nan 8.210 nan 0.000 0.413 47 E N 1.621 121.875 120.200 0.090 0.000 2.028 47 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 47 E C 2.397 179.017 176.600 0.033 0.000 0.988 47 E CA 1.641 58.078 56.400 0.061 0.000 0.799 47 E CB -0.241 29.474 29.700 0.027 0.000 0.755 47 E HN 0.638 nan 8.360 nan 0.000 0.447 48 A N 1.277 124.109 122.820 0.021 0.000 1.917 48 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 48 A C 2.393 179.966 177.584 -0.019 0.000 1.182 48 A CA 2.492 54.529 52.037 -0.000 0.000 0.633 48 A CB -0.653 18.347 19.000 0.001 0.000 0.819 48 A HN 0.320 nan 8.150 nan 0.000 0.448 49 A N -0.667 122.147 122.820 -0.010 0.000 1.898 49 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 49 A C 2.251 179.743 177.584 -0.154 0.000 1.181 49 A CA 1.550 53.545 52.037 -0.070 0.000 0.620 49 A CB -0.492 18.482 19.000 -0.043 0.000 0.819 49 A HN 0.555 nan 8.150 nan 0.000 0.442 50 R N -0.222 120.223 120.500 -0.091 0.000 2.091 50 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 50 R C 2.383 178.626 176.300 -0.096 0.000 1.136 50 R CA 1.602 57.646 56.100 -0.094 0.000 0.959 50 R CB -0.292 30.064 30.300 0.093 0.000 0.856 50 R HN 0.540 nan 8.270 nan 0.000 0.437 51 R N 0.013 120.477 120.500 -0.059 0.000 2.097 51 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 51 R C 2.410 178.657 176.300 -0.087 0.000 1.135 51 R CA 1.775 57.839 56.100 -0.060 0.000 0.934 51 R CB -0.626 29.650 30.300 -0.040 0.000 0.846 51 R HN 0.291 nan 8.270 nan 0.000 0.431 52 A N 1.280 124.044 122.820 -0.094 0.000 1.948 52 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 52 A C 2.184 179.677 177.584 -0.152 0.000 1.177 52 A CA 1.717 53.690 52.037 -0.106 0.000 0.636 52 A CB -0.559 18.383 19.000 -0.097 0.000 0.815 52 A HN 0.388 nan 8.150 nan 0.000 0.449 53 M N -0.727 118.751 119.600 -0.202 0.000 2.126 53 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 53 M C 2.235 178.391 176.300 -0.240 0.000 1.073 53 M CA 2.579 57.702 55.300 -0.295 0.000 1.103 53 M CB -0.598 31.775 32.600 -0.377 0.000 1.284 53 M HN 0.427 nan 8.290 nan 0.000 0.420 54 T N 0.122 114.570 114.554 -0.176 0.000 2.597 54 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 54 T C 1.129 175.758 174.700 -0.118 0.000 1.053 54 T CA 1.688 63.709 62.100 -0.132 0.000 1.165 54 T CB -0.531 68.281 68.868 -0.093 0.000 0.863 54 T HN 0.420 nan 8.240 nan 0.000 0.427 55 R N 1.297 121.735 120.500 -0.103 0.000 3.152 55 R HA 0.308 4.648 4.340 -0.000 0.000 0.209 55 R C 0.371 176.612 176.300 -0.099 0.000 1.649 55 R CA 0.610 56.658 56.100 -0.087 0.000 1.185 55 R CB -0.635 29.622 30.300 -0.071 0.000 1.258 55 R HN 0.395 nan 8.270 nan 0.000 0.656 56 A N 1.699 124.456 122.820 -0.105 0.000 2.127 56 A HA -0.046 4.274 4.320 -0.000 0.000 0.175 56 A C 0.669 178.186 177.584 -0.111 0.000 2.115 56 A CA 0.065 52.035 52.037 -0.112 0.000 1.590 56 A CB -0.081 18.833 19.000 -0.144 0.000 1.457 56 A HN 0.265 nan 8.150 nan 0.000 0.310 57 V N 1.008 120.848 119.914 -0.123 0.000 3.630 57 V HA 0.063 4.183 4.120 -0.000 0.000 0.273 57 V C 1.470 177.521 176.094 -0.071 0.000 1.248 57 V CA 1.611 63.848 62.300 -0.105 0.000 1.170 57 V CB -0.449 31.304 31.823 -0.118 0.000 0.899 57 V HN 0.591 nan 8.190 nan 0.000 0.457 58 K N 0.307 120.667 120.400 -0.068 0.000 10.031 58 K HA -0.321 3.999 4.320 -0.000 0.000 0.514 58 K C 1.697 178.269 176.600 -0.047 0.000 0.374 58 K CA 2.681 58.937 56.287 -0.051 0.000 1.951 58 K CB -0.871 31.605 32.500 -0.040 0.000 0.736 58 K HN 0.562 nan 8.250 nan 0.000 1.121 59 R N -0.287 120.186 120.500 -0.044 0.000 1.701 59 R HA -0.037 4.303 4.340 -0.000 0.000 0.046 59 R C -0.698 175.581 176.300 -0.034 0.000 0.798 59 R CA 0.648 56.723 56.100 -0.041 0.000 3.096 59 R CB -0.533 29.748 30.300 -0.032 0.000 0.928 59 R HN 0.486 nan 8.270 nan 0.000 0.548 60 Q N 2.556 122.342 119.800 -0.023 0.000 2.474 60 Q HA 0.448 4.788 4.340 -0.000 0.000 0.256 60 Q C 0.481 176.483 176.000 0.003 0.000 1.048 60 Q CA 0.577 56.377 55.803 -0.005 0.000 0.922 60 Q CB 0.452 29.193 28.738 0.005 0.000 1.288 60 Q HN 0.449 nan 8.270 nan 0.000 0.484 61 G N 0.594 109.412 108.800 0.030 0.000 2.829 61 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.628 61 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.628 61 G C -1.228 173.670 174.900 -0.002 0.000 1.412 61 G CA -0.098 45.039 45.100 0.062 0.000 0.864 61 G HN 0.762 nan 8.290 nan 0.000 0.544 62 K N -0.705 119.689 120.400 -0.010 0.000 2.318 62 K HA 0.755 5.075 4.320 -0.000 0.000 0.249 62 K C -0.402 175.944 176.600 -0.422 0.000 0.942 62 K CA -1.008 55.101 56.287 -0.295 0.000 0.808 62 K CB 1.086 33.346 32.500 -0.400 0.000 1.189 62 K HN 0.547 nan 8.250 nan 0.000 0.428 63 I N 0.893 121.097 120.570 -0.610 0.000 2.957 63 I HA 0.560 4.730 4.170 -0.000 0.000 0.310 63 I C -0.867 174.908 176.117 -0.570 0.000 1.063 63 I CA -0.591 60.539 61.300 -0.284 0.000 1.033 63 I CB 1.297 39.274 38.000 -0.038 0.000 1.230 63 I HN 0.468 nan 8.210 nan 0.000 0.447 64 W N 2.903 124.320 121.300 0.196 0.000 3.107 64 W HA 0.569 5.229 4.660 -0.000 0.000 0.331 64 W C -1.581 174.975 176.519 0.063 0.000 1.204 64 W CA -0.497 56.890 57.345 0.069 0.000 1.184 64 W CB 2.006 31.465 29.460 -0.002 0.000 1.421 64 W HN 0.167 nan 8.180 nan 0.000 0.544 65 I N 1.598 122.253 120.570 0.141 0.000 2.623 65 I HA 0.301 4.471 4.170 -0.000 0.000 0.275 65 I C 0.898 176.986 176.117 -0.048 0.000 1.108 65 I CA -0.591 60.643 61.300 -0.110 0.000 1.120 65 I CB 1.017 38.948 38.000 -0.115 0.000 1.249 65 I HN 0.253 nan 8.210 nan 0.000 0.500 66 R N 2.307 122.784 120.500 -0.037 0.000 2.346 66 R HA 0.107 4.447 4.340 -0.000 0.000 0.199 66 R C 0.326 176.634 176.300 0.012 0.000 1.015 66 R CA 0.272 56.376 56.100 0.006 0.000 1.058 66 R CB -0.057 30.268 30.300 0.042 0.000 0.921 66 R HN 0.572 nan 8.270 nan 0.000 0.475 67 V N -2.475 117.426 119.914 -0.022 0.000 2.581 67 V HA 0.643 4.763 4.120 -0.000 0.000 0.303 67 V C -0.799 175.377 176.094 0.136 0.000 1.041 67 V CA -1.004 61.313 62.300 0.028 0.000 0.907 67 V CB 1.670 33.467 31.823 -0.043 0.000 0.994 67 V HN -0.086 nan 8.190 nan 0.000 0.442 68 F N 5.582 125.519 119.950 -0.021 0.000 2.601 68 F HA 0.770 5.297 4.527 -0.000 0.000 0.309 68 F C -2.006 173.814 175.800 0.033 0.000 1.089 68 F CA -1.728 56.267 58.000 -0.007 0.000 0.940 68 F CB 2.959 41.949 39.000 -0.017 0.000 1.273 68 F HN 0.493 nan 8.300 nan 0.000 0.450 69 P HA -0.129 nan 4.420 nan 0.000 0.202 69 P C 0.350 177.767 177.300 0.196 0.000 1.189 69 P CA 2.343 65.416 63.100 -0.045 0.000 0.921 69 P CB 0.137 31.762 31.700 -0.125 0.000 0.756 70 D N -1.629 118.911 120.400 0.234 0.000 2.853 70 D HA -0.232 4.408 4.640 -0.000 0.000 0.198 70 D C 0.214 176.857 176.300 0.571 0.000 1.076 70 D CA 1.792 56.007 54.000 0.358 0.000 1.019 70 D CB -1.728 39.278 40.800 0.345 0.000 1.115 70 D HN 0.322 nan 8.370 nan 0.000 0.409 71 K N 0.067 120.783 120.400 0.526 0.000 2.263 71 K HA 0.348 4.668 4.320 -0.000 0.000 0.272 71 K C -2.010 174.694 176.600 0.175 0.000 1.033 71 K CA -2.117 54.376 56.287 0.343 0.000 0.884 71 K CB 1.485 34.106 32.500 0.201 0.000 1.107 71 K HN -0.155 nan 8.250 nan 0.000 0.460 72 P HA -0.172 nan 4.420 nan 0.000 0.202 72 P C -0.561 176.481 177.300 -0.431 0.000 1.149 72 P CA 0.615 63.273 63.100 -0.738 0.000 0.931 72 P CB 0.068 31.513 31.700 -0.426 0.000 0.762 73 I N -1.553 118.887 120.570 -0.217 0.000 7.815 73 I HA -0.144 4.026 4.170 -0.000 0.000 0.126 73 I C 0.746 176.670 176.117 -0.321 0.000 1.845 73 I CA 0.397 61.615 61.300 -0.136 0.000 2.040 73 I CB -2.605 35.461 38.000 0.109 0.000 3.716 73 I HN 0.222 nan 8.210 nan 0.000 0.170 74 T N 2.424 116.830 114.554 -0.247 0.000 2.889 74 T HA 0.661 5.011 4.350 -0.000 0.000 0.340 74 T C 0.123 174.655 174.700 -0.281 0.000 1.145 74 T CA -0.044 61.896 62.100 -0.267 0.000 0.986 74 T CB 2.480 71.251 68.868 -0.162 0.000 1.461 74 T HN 0.698 nan 8.240 nan 0.000 0.541 75 E N -1.111 118.965 120.200 -0.206 0.000 2.431 75 E HA 0.252 4.602 4.350 -0.000 0.000 0.287 75 E C -1.704 174.831 176.600 -0.108 0.000 1.032 75 E CA -0.788 55.513 56.400 -0.166 0.000 0.839 75 E CB 1.314 30.884 29.700 -0.218 0.000 1.218 75 E HN 0.373 nan 8.360 nan 0.000 0.424 76 K N 3.489 123.844 120.400 -0.075 0.000 2.183 76 K HA 0.434 4.754 4.320 -0.000 0.000 0.274 76 K C -2.348 174.225 176.600 -0.045 0.000 1.009 76 K CA -1.773 54.482 56.287 -0.053 0.000 0.888 76 K CB 1.231 33.708 32.500 -0.039 0.000 1.078 76 K HN 0.397 nan 8.250 nan 0.000 0.459 77 P HA -0.071 nan 4.420 nan 0.000 0.270 77 P C 0.954 178.241 177.300 -0.022 0.000 1.216 77 P CA -0.170 62.913 63.100 -0.030 0.000 0.788 77 P CB 0.509 32.195 31.700 -0.024 0.000 0.883 78 L N 0.713 121.926 121.223 -0.017 0.000 1.925 78 L HA -0.172 4.168 4.340 -0.000 0.000 0.232 78 L C 1.256 178.119 176.870 -0.011 0.000 1.089 78 L CA 2.270 57.102 54.840 -0.012 0.000 0.806 78 L CB -1.407 40.647 42.059 -0.008 0.000 0.899 78 L HN 0.370 nan 8.230 nan 0.000 0.435 79 A N -0.418 122.397 122.820 -0.009 0.000 2.279 79 A HA 0.568 4.888 4.320 -0.000 0.000 0.306 79 A C -0.797 176.781 177.584 -0.010 0.000 1.300 79 A CA -0.104 51.928 52.037 -0.008 0.000 0.925 79 A CB 0.672 19.668 19.000 -0.006 0.000 1.152 79 A HN 0.179 nan 8.150 nan 0.000 0.544 80 V N 3.730 123.638 119.914 -0.010 0.000 2.971 80 V HA 0.420 4.540 4.120 -0.000 0.000 0.281 80 V C -0.886 175.201 176.094 -0.011 0.000 1.470 80 V CA -0.835 61.458 62.300 -0.011 0.000 0.966 80 V CB 1.758 33.573 31.823 -0.014 0.000 1.156 80 V HN 1.019 nan 8.190 nan 0.000 0.441 81 R N 5.457 125.952 120.500 -0.010 0.000 2.570 81 R HA 0.416 4.756 4.340 -0.000 0.000 0.277 81 R C 0.680 176.973 176.300 -0.011 0.000 1.039 81 R CA 0.009 56.103 56.100 -0.009 0.000 1.065 81 R CB 0.319 30.615 30.300 -0.008 0.000 0.964 81 R HN 0.722 nan 8.270 nan 0.000 0.428 82 M N 1.246 120.839 119.600 -0.011 0.000 2.162 82 M HA 0.041 4.521 4.480 -0.000 0.000 0.273 82 M C 0.939 177.232 176.300 -0.013 0.000 1.189 82 M CA 0.969 56.261 55.300 -0.013 0.000 1.132 82 M CB -0.355 32.237 32.600 -0.013 0.000 1.358 82 M HN 0.852 nan 8.290 nan 0.000 0.430 83 G N 2.265 111.056 108.800 -0.014 0.000 2.256 83 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 83 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 83 G C 0.397 175.291 174.900 -0.011 0.000 0.485 83 G CA 0.142 45.234 45.100 -0.013 0.000 1.003 83 G HN 0.673 nan 8.290 nan 0.000 0.360 84 K N 0.489 120.882 120.400 -0.011 0.000 2.614 84 K HA 0.378 4.698 4.320 -0.000 0.000 0.192 84 K C 0.637 177.232 176.600 -0.009 0.000 1.398 84 K CA 0.365 56.646 56.287 -0.009 0.000 1.074 84 K CB 0.907 33.401 32.500 -0.010 0.000 1.182 84 K HN 2.103 nan 8.250 nan 0.000 0.604 85 G N 2.094 110.888 108.800 -0.010 0.000 2.764 85 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.678 85 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.678 85 G C -0.967 173.925 174.900 -0.013 0.000 1.341 85 G CA -0.934 44.162 45.100 -0.008 0.000 0.836 85 G HN 0.057 nan 8.290 nan 0.000 0.632 86 K N 0.774 121.168 120.400 -0.011 0.000 2.559 86 K HA 0.383 4.703 4.320 -0.000 0.000 0.279 86 K C 1.659 178.240 176.600 -0.032 0.000 0.967 86 K CA 1.082 57.358 56.287 -0.020 0.000 1.000 86 K CB 0.169 32.663 32.500 -0.011 0.000 0.890 86 K HN 1.126 nan 8.250 nan 0.000 0.501 87 G N 2.642 111.413 108.800 -0.048 0.000 2.394 87 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.256 87 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.256 87 G C -0.739 174.119 174.900 -0.071 0.000 1.504 87 G CA -0.195 44.867 45.100 -0.063 0.000 1.051 87 G HN 0.823 nan 8.290 nan 0.000 0.550 88 N N -2.095 116.545 118.700 -0.098 0.000 2.265 88 N HA 0.422 5.162 4.740 -0.000 0.000 0.300 88 N C -0.881 174.528 175.510 -0.169 0.000 1.148 88 N CA -0.858 52.130 53.050 -0.102 0.000 0.772 88 N CB 2.646 41.088 38.487 -0.075 0.000 1.434 88 N HN 0.255 nan 8.380 nan 0.000 0.481 89 V N 1.431 121.239 119.914 -0.176 0.000 2.416 89 V HA -0.004 4.116 4.120 -0.000 0.000 0.267 89 V C 0.949 176.876 176.094 -0.279 0.000 1.007 89 V CA 0.503 62.626 62.300 -0.295 0.000 1.102 89 V CB -0.227 31.430 31.823 -0.276 0.000 1.035 89 V HN 0.742 nan 8.190 nan 0.000 0.473 90 E N 3.818 123.785 120.200 -0.388 0.000 2.038 90 E HA 0.137 4.487 4.350 -0.000 0.000 0.190 90 E C 0.546 177.009 176.600 -0.228 0.000 0.967 90 E CA 1.110 57.313 56.400 -0.328 0.000 0.816 90 E CB 0.129 29.549 29.700 -0.467 0.000 0.784 90 E HN 0.841 nan 8.360 nan 0.000 0.456 91 Y N -3.741 116.454 120.300 -0.176 0.000 2.805 91 Y HA 0.668 5.218 4.550 -0.000 0.000 0.321 91 Y C -1.048 174.678 175.900 -0.289 0.000 1.203 91 Y CA -1.752 56.284 58.100 -0.106 0.000 1.165 91 Y CB 0.726 39.172 38.460 -0.023 0.000 1.371 91 Y HN -0.184 nan 8.280 nan 0.000 0.564 92 W N 1.370 122.861 121.300 0.319 0.000 2.587 92 W HA 0.621 5.281 4.660 -0.000 0.000 0.324 92 W C -1.113 175.431 176.519 0.042 0.000 1.008 92 W CA -0.746 56.694 57.345 0.157 0.000 1.265 92 W CB 1.912 31.393 29.460 0.035 0.000 1.328 92 W HN 0.451 nan 8.180 nan 0.000 0.432 93 V N 3.039 123.090 119.914 0.227 0.000 3.109 93 V HA 0.868 4.988 4.120 -0.000 0.000 0.317 93 V C -0.403 175.753 176.094 0.103 0.000 1.074 93 V CA -0.890 61.449 62.300 0.066 0.000 1.033 93 V CB 1.792 33.618 31.823 0.005 0.000 1.111 93 V HN 0.501 nan 8.190 nan 0.000 0.458 94 A N 4.662 127.511 122.820 0.047 0.000 2.409 94 A HA 0.630 4.950 4.320 -0.000 0.000 0.300 94 A C -1.013 176.605 177.584 0.057 0.000 1.273 94 A CA -0.540 51.533 52.037 0.061 0.000 0.774 94 A CB 0.577 19.592 19.000 0.025 0.000 1.144 94 A HN 0.679 nan 8.150 nan 0.000 0.472 95 L N 3.895 125.162 121.223 0.074 0.000 2.638 95 L HA 0.236 4.576 4.340 -0.000 0.000 0.273 95 L C 0.246 177.148 176.870 0.054 0.000 1.147 95 L CA 0.724 55.600 54.840 0.060 0.000 0.941 95 L CB -0.511 41.588 42.059 0.067 0.000 1.251 95 L HN 0.612 nan 8.230 nan 0.000 0.479 96 I N 2.145 122.741 120.570 0.044 0.000 2.740 96 I HA 0.691 4.861 4.170 -0.000 0.000 0.303 96 I C -0.707 175.431 176.117 0.035 0.000 1.044 96 I CA -0.760 60.564 61.300 0.040 0.000 1.064 96 I CB 2.004 40.028 38.000 0.040 0.000 1.249 96 I HN 0.545 nan 8.210 nan 0.000 0.433 97 Q N 2.793 122.612 119.800 0.032 0.000 2.484 97 Q HA 0.630 4.970 4.340 -0.000 0.000 0.285 97 Q C -3.041 172.974 176.000 0.026 0.000 1.097 97 Q CA -2.385 53.435 55.803 0.028 0.000 0.802 97 Q CB 1.085 29.838 28.738 0.025 0.000 1.444 97 Q HN 0.381 nan 8.270 nan 0.000 0.429 98 P HA 0.044 nan 4.420 nan 0.000 0.261 98 P C 0.388 177.698 177.300 0.016 0.000 1.173 98 P CA 2.289 65.401 63.100 0.021 0.000 0.760 98 P CB -0.067 31.644 31.700 0.018 0.000 0.783 99 G N 1.002 109.811 108.800 0.015 0.000 2.142 99 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.225 99 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.225 99 G C 0.011 174.916 174.900 0.008 0.000 1.015 99 G CA -0.439 44.666 45.100 0.008 0.000 0.716 99 G HN 0.520 nan 8.290 nan 0.000 0.508 100 K N 0.476 120.886 120.400 0.017 0.000 2.138 100 K HA 0.602 4.922 4.320 -0.000 0.000 0.263 100 K C 0.270 176.882 176.600 0.020 0.000 0.965 100 K CA -0.847 55.451 56.287 0.019 0.000 0.868 100 K CB 1.723 34.239 32.500 0.027 0.000 1.083 100 K HN 0.471 nan 8.250 nan 0.000 0.443 101 V N 7.382 127.305 119.914 0.015 0.000 2.338 101 V HA 0.036 4.156 4.120 -0.000 0.000 0.255 101 V C 1.169 177.272 176.094 0.014 0.000 1.082 101 V CA -0.177 62.134 62.300 0.018 0.000 0.951 101 V CB -0.270 31.566 31.823 0.021 0.000 1.102 101 V HN 0.627 nan 8.190 nan 0.000 0.489 102 L N 6.454 127.700 121.223 0.038 0.000 1.988 102 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 102 L C 0.593 177.342 176.870 -0.201 0.000 1.071 102 L CA 1.857 56.691 54.840 -0.011 0.000 0.744 102 L CB -1.002 41.187 42.059 0.217 0.000 0.893 102 L HN 0.597 nan 8.230 nan 0.000 0.433 103 Y N -1.817 118.582 120.300 0.165 0.000 2.805 103 Y HA 0.546 5.096 4.550 -0.000 0.000 0.323 103 Y C -0.266 175.791 175.900 0.261 0.000 1.279 103 Y CA -1.131 57.142 58.100 0.287 0.000 1.103 103 Y CB 1.429 40.187 38.460 0.498 0.000 1.324 103 Y HN -0.074 nan 8.280 nan 0.000 0.498 104 E N 0.855 121.454 120.200 0.665 0.000 2.354 104 E HA 0.445 4.795 4.350 -0.000 0.000 0.283 104 E C -1.610 175.521 176.600 0.885 0.000 0.938 104 E CA -0.634 56.128 56.400 0.603 0.000 0.777 104 E CB 2.637 32.636 29.700 0.498 0.000 1.222 104 E HN 0.535 nan 8.360 nan 0.000 0.423 105 M N 1.964 122.099 119.600 0.892 0.000 2.811 105 M HA 0.452 4.932 4.480 -0.000 0.000 0.303 105 M C -0.635 176.162 176.300 0.829 0.000 1.227 105 M CA 0.287 56.123 55.300 0.893 0.000 0.874 105 M CB 1.658 34.853 32.600 0.992 0.000 1.681 105 M HN 0.613 nan 8.290 nan 0.000 0.500 106 D N -0.752 120.064 120.400 0.692 0.000 2.293 106 D HA 0.196 4.836 4.640 -0.000 0.000 0.087 106 D C 0.335 176.895 176.300 0.432 0.000 1.480 106 D CA 0.383 54.713 54.000 0.550 0.000 1.256 106 D CB -0.169 40.972 40.800 0.569 0.000 2.592 106 D HN 0.717 nan 8.370 nan 0.000 0.209 107 G N 1.353 110.336 108.800 0.304 0.000 2.991 107 G HA2 0.441 4.401 3.960 -0.000 0.000 0.262 107 G HA3 0.441 4.401 3.960 -0.000 0.000 0.262 107 G C -0.451 174.549 174.900 0.166 0.000 0.765 107 G CA 0.450 45.672 45.100 0.204 0.000 2.051 107 G HN 0.220 nan 8.290 nan 0.000 0.602 108 V N 0.729 120.767 119.914 0.207 0.000 3.177 108 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 108 V C -2.382 173.774 176.094 0.104 0.000 1.465 108 V CA -1.460 60.907 62.300 0.111 0.000 1.020 108 V CB 2.869 34.720 31.823 0.046 0.000 1.152 108 V HN 0.247 nan 8.190 nan 0.000 0.448 109 P HA 0.063 nan 4.420 nan 0.000 0.266 109 P C 0.600 177.848 177.300 -0.086 0.000 1.186 109 P CA 0.174 63.293 63.100 0.031 0.000 0.767 109 P CB 0.358 32.059 31.700 0.002 0.000 0.820 110 E N 1.855 122.081 120.200 0.044 0.000 2.515 110 E HA -0.185 4.165 4.350 -0.000 0.000 0.201 110 E C 0.352 176.909 176.600 -0.071 0.000 1.071 110 E CA 1.147 57.544 56.400 -0.005 0.000 0.880 110 E CB -0.125 29.834 29.700 0.432 0.000 0.828 110 E HN 0.369 nan 8.360 nan 0.000 0.540 111 E N 0.488 120.636 120.200 -0.085 0.000 2.372 111 E HA 0.088 4.438 4.350 -0.000 0.000 0.201 111 E C 1.901 178.404 176.600 -0.162 0.000 0.938 111 E CA -0.133 56.206 56.400 -0.101 0.000 0.944 111 E CB -0.154 29.518 29.700 -0.046 0.000 0.937 111 E HN 0.179 nan 8.360 nan 0.000 0.495 112 L N 1.002 122.132 121.223 -0.156 0.000 2.027 112 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 112 L C 2.021 178.768 176.870 -0.204 0.000 1.074 112 L CA 1.824 56.573 54.840 -0.152 0.000 0.745 112 L CB -0.986 41.007 42.059 -0.109 0.000 0.898 112 L HN 0.027 nan 8.230 nan 0.000 0.433 113 A N 0.317 122.985 122.820 -0.254 0.000 1.851 113 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 113 A C 2.456 179.989 177.584 -0.086 0.000 1.195 113 A CA 2.001 53.968 52.037 -0.118 0.000 0.622 113 A CB -0.798 18.052 19.000 -0.250 0.000 0.831 113 A HN 0.481 nan 8.150 nan 0.000 0.444 114 R N -0.398 119.789 120.500 -0.520 0.000 2.115 114 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 114 R C 0.505 176.543 176.300 -0.436 0.000 1.133 114 R CA 1.734 57.196 56.100 -1.064 0.000 0.935 114 R CB -0.224 29.518 30.300 -0.931 0.000 0.853 114 R HN 0.363 nan 8.270 nan 0.000 0.433 115 E N -0.363 119.663 120.200 -0.291 0.000 1.972 115 E HA 0.119 4.469 4.350 -0.000 0.000 0.292 115 E C -0.684 175.802 176.600 -0.190 0.000 1.193 115 E CA 0.499 56.783 56.400 -0.194 0.000 1.228 115 E CB 0.723 30.334 29.700 -0.149 0.000 1.167 115 E HN 0.483 nan 8.360 nan 0.000 0.479 116 A N 2.443 125.142 122.820 -0.201 0.000 2.511 116 A HA -0.027 4.293 4.320 -0.000 0.000 0.201 116 A C 0.882 178.302 177.584 -0.273 0.000 1.628 116 A CA -0.221 51.648 52.037 -0.280 0.000 1.578 116 A CB -0.814 17.932 19.000 -0.424 0.000 1.443 116 A HN 0.265 nan 8.150 nan 0.000 0.514 117 F N 2.160 122.039 119.950 -0.118 0.000 2.494 117 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 117 F C 2.050 177.805 175.800 -0.076 0.000 1.106 117 F CA 1.771 59.730 58.000 -0.068 0.000 1.452 117 F CB 0.035 39.076 39.000 0.069 0.000 1.085 117 F HN 0.416 nan 8.300 nan 0.000 0.569 118 K N 1.111 121.527 120.400 0.026 0.000 2.005 118 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 118 K C 1.815 178.399 176.600 -0.026 0.000 1.044 118 K CA 1.124 57.407 56.287 -0.008 0.000 0.942 118 K CB -0.310 32.156 32.500 -0.057 0.000 0.727 118 K HN 0.251 nan 8.250 nan 0.000 0.439 119 L N 0.688 121.873 121.223 -0.065 0.000 2.549 119 L HA -0.035 4.305 4.340 -0.000 0.000 0.229 119 L C 2.264 179.088 176.870 -0.076 0.000 1.158 119 L CA 0.527 55.325 54.840 -0.069 0.000 0.842 119 L CB -0.444 41.562 42.059 -0.089 0.000 0.952 119 L HN 0.284 nan 8.230 nan 0.000 0.452 120 A N 0.565 123.336 122.820 -0.082 0.000 1.859 120 A HA 0.192 4.512 4.320 -0.000 0.000 0.212 120 A C 2.490 180.051 177.584 -0.037 0.000 1.238 120 A CA 0.850 52.823 52.037 -0.105 0.000 0.613 120 A CB -0.722 18.173 19.000 -0.175 0.000 0.904 120 A HN 0.266 nan 8.150 nan 0.000 0.457 121 A N -0.004 122.832 122.820 0.026 0.000 2.186 121 A HA 0.208 4.528 4.320 -0.000 0.000 0.219 121 A C 2.231 179.835 177.584 0.033 0.000 1.159 121 A CA 1.696 53.769 52.037 0.060 0.000 0.680 121 A CB -0.868 18.192 19.000 0.099 0.000 0.787 121 A HN 1.079 nan 8.150 nan 0.000 0.467 122 A N 0.234 123.059 122.820 0.009 0.000 1.986 122 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 122 A C 2.137 179.723 177.584 0.003 0.000 1.171 122 A CA 1.816 53.854 52.037 0.001 0.000 0.640 122 A CB -0.234 18.757 19.000 -0.015 0.000 0.811 122 A HN 0.513 nan 8.150 nan 0.000 0.451 123 K N -0.231 120.170 120.400 0.002 0.000 2.020 123 K HA 0.171 4.491 4.320 -0.000 0.000 0.206 123 K C 0.656 177.268 176.600 0.020 0.000 1.038 123 K CA 0.000 56.290 56.287 0.005 0.000 0.947 123 K CB -1.082 31.417 32.500 -0.002 0.000 0.744 123 K HN 0.443 nan 8.250 nan 0.000 0.442 124 L N 3.323 124.569 121.223 0.039 0.000 2.769 124 L HA -0.125 4.215 4.340 -0.000 0.000 0.293 124 L C -1.383 175.513 176.870 0.043 0.000 1.224 124 L CA -0.668 54.208 54.840 0.060 0.000 0.906 124 L CB -0.287 41.832 42.059 0.100 0.000 1.193 124 L HN 0.063 nan 8.230 nan 0.000 0.488 125 P HA -0.073 nan 4.420 nan 0.000 0.216 125 P C 0.149 177.467 177.300 0.030 0.000 1.153 125 P CA 0.867 63.980 63.100 0.023 0.000 0.844 125 P CB 0.242 31.949 31.700 0.011 0.000 0.787 126 I N -0.020 120.575 120.570 0.040 0.000 2.575 126 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 126 I C 0.488 176.636 176.117 0.051 0.000 1.085 126 I CA -0.425 60.901 61.300 0.043 0.000 1.403 126 I CB 0.205 38.234 38.000 0.049 0.000 1.409 126 I HN -0.227 nan 8.210 nan 0.000 0.557 127 K N 4.222 124.649 120.400 0.045 0.000 2.383 127 K HA 0.393 4.713 4.320 -0.000 0.000 0.286 127 K C 0.123 176.758 176.600 0.058 0.000 1.051 127 K CA -0.526 55.790 56.287 0.048 0.000 0.974 127 K CB -0.237 32.286 32.500 0.038 0.000 0.968 127 K HN 0.746 nan 8.250 nan 0.000 0.475 128 T N -1.126 113.472 114.554 0.073 0.000 2.938 128 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 128 T C -0.132 174.623 174.700 0.092 0.000 1.028 128 T CA -0.836 61.316 62.100 0.087 0.000 1.005 128 T CB 1.914 70.853 68.868 0.118 0.000 1.157 128 T HN 0.475 nan 8.240 nan 0.000 0.550 129 T N -0.421 114.193 114.554 0.100 0.000 2.864 129 T HA 0.626 4.976 4.350 -0.000 0.000 0.289 129 T C -1.808 173.001 174.700 0.181 0.000 1.082 129 T CA -0.717 61.457 62.100 0.123 0.000 1.009 129 T CB 1.219 70.138 68.868 0.087 0.000 1.234 129 T HN 0.522 nan 8.240 nan 0.000 0.526 130 F N 2.092 122.047 119.950 0.007 0.000 2.399 130 F HA 0.741 5.268 4.527 -0.000 0.000 0.328 130 F C -0.342 175.460 175.800 0.002 0.000 1.084 130 F CA -0.435 57.560 58.000 -0.009 0.000 1.053 130 F CB 1.081 40.099 39.000 0.030 0.000 1.209 130 F HN 0.389 nan 8.300 nan 0.000 0.502 131 V N 0.952 120.487 119.914 -0.631 0.000 3.105 131 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 131 V C -0.470 175.281 176.094 -0.573 0.000 1.287 131 V CA -0.689 61.352 62.300 -0.433 0.000 1.066 131 V CB 1.805 33.466 31.823 -0.270 0.000 1.105 131 V HN 0.896 nan 8.190 nan 0.000 0.462 132 T N -3.036 111.319 114.554 -0.333 0.000 2.864 132 T HA 0.470 4.820 4.350 -0.000 0.000 0.289 132 T C 0.500 175.024 174.700 -0.293 0.000 1.082 132 T CA -0.422 61.486 62.100 -0.320 0.000 1.009 132 T CB 2.400 71.159 68.868 -0.181 0.000 1.234 132 T HN 0.685 nan 8.240 nan 0.000 0.526 133 K N 0.672 120.874 120.400 -0.330 0.000 1.969 133 K HA -0.036 4.284 4.320 -0.000 0.000 0.216 133 K C -0.296 176.190 176.600 -0.189 0.000 1.048 133 K CA 1.839 57.966 56.287 -0.267 0.000 0.948 133 K CB -0.877 31.460 32.500 -0.270 0.000 0.726 133 K HN 0.915 nan 8.250 nan 0.000 0.442 134 T N -0.397 114.064 114.554 -0.155 0.000 0.548 134 T HA -0.091 4.259 4.350 -0.000 0.000 0.773 134 T C 0.459 175.094 174.700 -0.108 0.000 0.992 134 T CA 0.270 62.301 62.100 -0.114 0.000 4.072 134 T CB -0.340 68.466 68.868 -0.103 0.000 2.300 134 T HN 0.112 nan 8.240 nan 0.000 0.397 135 V N 2.958 122.821 119.914 -0.087 0.000 3.305 135 V HA 0.181 4.301 4.120 -0.000 0.000 0.269 135 V C 0.954 177.002 176.094 -0.077 0.000 1.157 135 V CA 1.734 63.986 62.300 -0.081 0.000 1.157 135 V CB -0.703 31.082 31.823 -0.063 0.000 0.772 135 V HN 0.830 nan 8.190 nan 0.000 0.498 136 M N 0.000 119.556 119.600 -0.074 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.260 55.300 -0.066 0.000 0.988 136 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411