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 2qbi_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 6.767 127.953 121.223 -0.063 0.000 2.628 2 L HA 0.475 4.815 4.340 -0.000 0.000 0.258 2 L C -1.358 175.337 176.870 -0.292 0.000 1.027 2 L CA 0.248 55.005 54.840 -0.139 0.000 0.910 2 L CB 1.242 43.216 42.059 -0.141 0.000 1.157 2 L HN 0.777 nan 8.230 nan 0.000 0.452 3 Q N 2.945 122.569 119.800 -0.293 0.000 2.553 3 Q HA 0.789 5.129 4.340 -0.000 0.000 0.293 3 Q C -2.804 172.986 176.000 -0.351 0.000 1.038 3 Q CA -2.169 53.317 55.803 -0.528 0.000 0.777 3 Q CB 1.503 29.784 28.738 -0.760 0.000 1.487 3 Q HN 0.305 nan 8.270 nan 0.000 0.426 4 P HA 0.072 nan 4.420 nan 0.000 0.268 4 P C -0.005 177.167 177.300 -0.214 0.000 1.204 4 P CA -0.291 62.689 63.100 -0.200 0.000 0.768 4 P CB 0.679 32.206 31.700 -0.288 0.000 0.842 5 K N 1.937 122.281 120.400 -0.093 0.000 2.288 5 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 5 K C 0.640 177.206 176.600 -0.057 0.000 1.048 5 K CA 1.007 57.253 56.287 -0.068 0.000 0.956 5 K CB 0.242 32.718 32.500 -0.040 0.000 0.746 5 K HN 0.436 nan 8.250 nan 0.000 0.461 6 R N -0.010 120.454 120.500 -0.060 0.000 2.594 6 R HA 0.155 4.495 4.340 -0.000 0.000 0.265 6 R C -1.485 174.803 176.300 -0.019 0.000 1.070 6 R CA -0.183 55.898 56.100 -0.032 0.000 0.909 6 R CB 1.929 32.212 30.300 -0.028 0.000 1.243 6 R HN 0.003 nan 8.270 nan 0.000 0.455 7 T N 0.126 114.691 114.554 0.018 0.000 2.952 7 T HA 0.250 4.600 4.350 -0.000 0.000 0.305 7 T C 0.266 174.971 174.700 0.008 0.000 1.064 7 T CA -0.988 61.147 62.100 0.058 0.000 1.008 7 T CB 2.112 71.089 68.868 0.181 0.000 1.078 7 T HN 0.392 nan 8.240 nan 0.000 0.459 8 K N 0.470 120.840 120.400 -0.050 0.000 2.504 8 K HA 0.325 4.645 4.320 -0.000 0.000 0.195 8 K C -0.875 175.391 176.600 -0.557 0.000 1.036 8 K CA 0.391 56.510 56.287 -0.280 0.000 0.984 8 K CB -0.208 32.110 32.500 -0.302 0.000 0.788 8 K HN 0.612 nan 8.250 nan 0.000 0.488 9 F N -0.583 119.405 119.950 0.062 0.000 2.653 9 F HA 0.354 4.881 4.527 -0.000 0.000 0.327 9 F C 0.770 176.624 175.800 0.090 0.000 1.195 9 F CA -1.081 56.950 58.000 0.053 0.000 0.993 9 F CB 1.503 40.517 39.000 0.023 0.000 1.259 9 F HN -0.316 nan 8.300 nan 0.000 0.478 10 R N 1.437 122.091 120.500 0.258 0.000 2.152 10 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 10 R C -0.284 176.088 176.300 0.119 0.000 1.117 10 R CA 1.159 57.373 56.100 0.189 0.000 0.981 10 R CB 0.227 30.603 30.300 0.126 0.000 0.870 10 R HN 0.535 nan 8.270 nan 0.000 0.451 11 K N 0.066 120.529 120.400 0.104 0.000 2.541 11 K HA 0.287 4.607 4.320 -0.000 0.000 0.250 11 K C -0.937 175.654 176.600 -0.014 0.000 0.950 11 K CA -0.278 56.013 56.287 0.006 0.000 0.805 11 K CB 2.630 35.118 32.500 -0.019 0.000 1.166 11 K HN -0.092 nan 8.250 nan 0.000 0.430 12 M N 2.265 121.854 119.600 -0.018 0.000 2.409 12 M HA 0.273 4.753 4.480 -0.000 0.000 0.329 12 M C 0.203 176.514 176.300 0.018 0.000 1.180 12 M CA -0.424 54.861 55.300 -0.025 0.000 1.053 12 M CB 0.870 33.495 32.600 0.043 0.000 1.586 12 M HN 0.687 nan 8.290 nan 0.000 0.461 13 H N 1.088 120.132 119.070 -0.043 0.000 2.385 13 H HA -0.050 4.506 4.556 -0.000 0.000 0.377 13 H C 0.744 176.057 175.328 -0.025 0.000 1.985 13 H CA 0.224 56.247 56.048 -0.041 0.000 1.423 13 H CB 0.748 30.485 29.762 -0.042 0.000 1.590 13 H HN 0.606 nan 8.280 nan 0.000 0.547 14 K N 0.098 120.557 120.400 0.098 0.000 1.995 14 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 14 K C 0.741 177.368 176.600 0.044 0.000 1.041 14 K CA 0.902 57.209 56.287 0.034 0.000 0.942 14 K CB -0.288 32.203 32.500 -0.015 0.000 0.731 14 K HN 0.855 nan 8.250 nan 0.000 0.439 15 G N 1.036 109.856 108.800 0.033 0.000 2.752 15 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.234 15 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.234 15 G C -0.985 173.931 174.900 0.026 0.000 1.367 15 G CA 0.231 45.353 45.100 0.036 0.000 0.879 15 G HN 0.562 nan 8.290 nan 0.000 0.563 16 R N -1.285 119.232 120.500 0.028 0.000 2.728 16 R HA 0.474 4.814 4.340 -0.000 0.000 0.274 16 R C -0.552 175.765 176.300 0.027 0.000 1.032 16 R CA -0.890 55.224 56.100 0.024 0.000 0.866 16 R CB 0.560 30.869 30.300 0.015 0.000 1.263 16 R HN 0.643 nan 8.270 nan 0.000 0.475 17 N N -0.174 118.541 118.700 0.026 0.000 2.463 17 N HA 0.335 5.075 4.740 -0.000 0.000 0.270 17 N C -0.177 175.345 175.510 0.021 0.000 1.205 17 N CA -0.725 52.341 53.050 0.026 0.000 0.974 17 N CB 0.650 39.153 38.487 0.026 0.000 1.197 17 N HN 0.310 nan 8.380 nan 0.000 0.504 18 R N 0.607 121.119 120.500 0.021 0.000 2.517 18 R HA 0.224 4.564 4.340 -0.000 0.000 0.434 18 R C 0.052 176.362 176.300 0.016 0.000 0.884 18 R CA -0.248 55.862 56.100 0.017 0.000 1.090 18 R CB 0.015 30.325 30.300 0.016 0.000 1.601 18 R HN 0.934 nan 8.270 nan 0.000 0.579 19 G N 1.531 110.342 108.800 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 -0.274 174.635 174.900 0.016 0.000 1.380 19 G CA -0.263 44.847 45.100 0.017 0.000 0.904 19 G HN 0.266 nan 8.290 nan 0.000 0.563 20 L N -2.636 118.595 121.223 0.014 0.000 3.389 20 L HA -0.040 4.300 4.340 -0.000 0.000 0.644 20 L C 1.565 178.442 176.870 0.012 0.000 1.039 20 L CA 1.110 55.956 54.840 0.011 0.000 1.211 20 L CB -2.750 39.313 42.059 0.008 0.000 1.459 20 L HN 2.304 nan 8.230 nan 0.000 0.785 21 A N 3.200 126.029 122.820 0.013 0.000 2.311 21 A HA 0.470 4.790 4.320 -0.000 0.000 0.269 21 A C 1.247 178.837 177.584 0.010 0.000 1.514 21 A CA 0.779 52.825 52.037 0.016 0.000 0.827 21 A CB 0.294 19.304 19.000 0.018 0.000 1.358 21 A HN 0.715 nan 8.150 nan 0.000 0.549 22 Q N -1.421 118.385 119.800 0.010 0.000 2.642 22 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 22 Q C 1.293 177.292 176.000 -0.002 0.000 0.845 22 Q CA 0.805 56.611 55.803 0.004 0.000 0.873 22 Q CB -0.824 27.919 28.738 0.008 0.000 1.190 22 Q HN 0.826 nan 8.270 nan 0.000 0.642 23 G N 2.324 111.127 108.800 0.005 0.000 2.624 23 G HA2 0.193 4.153 3.960 -0.000 0.000 0.292 23 G HA3 0.193 4.153 3.960 -0.000 0.000 0.292 23 G C 0.380 175.275 174.900 -0.009 0.000 0.777 23 G CA 0.340 45.440 45.100 -0.000 0.000 1.883 23 G HN 0.112 nan 8.290 nan 0.000 0.505 24 T N 2.148 116.689 114.554 -0.023 0.000 2.754 24 T HA -0.030 4.320 4.350 -0.000 0.000 0.238 24 T C 0.905 175.577 174.700 -0.047 0.000 1.091 24 T CA 0.948 63.031 62.100 -0.029 0.000 1.358 24 T CB -0.299 68.550 68.868 -0.032 0.000 1.006 24 T HN 0.621 nan 8.240 nan 0.000 0.411 25 D N 3.028 123.389 120.400 -0.065 0.000 2.399 25 D HA 0.323 4.963 4.640 -0.000 0.000 0.241 25 D C 0.694 176.930 176.300 -0.108 0.000 1.133 25 D CA -0.562 53.383 54.000 -0.092 0.000 0.890 25 D CB 0.000 40.740 40.800 -0.100 0.000 1.201 25 D HN 0.347 nan 8.370 nan 0.000 0.432 26 V N 0.068 119.904 119.914 -0.130 0.000 3.524 26 V HA 0.207 4.327 4.120 -0.000 0.000 0.303 26 V C 0.451 176.419 176.094 -0.210 0.000 1.130 26 V CA 0.183 62.399 62.300 -0.141 0.000 1.225 26 V CB 0.717 32.438 31.823 -0.170 0.000 1.056 26 V HN 0.664 nan 8.190 nan 0.000 0.495 27 S N 0.823 116.345 115.700 -0.296 0.000 2.933 27 S HA 0.398 4.868 4.470 -0.000 0.000 0.236 27 S C -0.096 173.911 174.600 -0.988 0.000 0.836 27 S CA 0.117 57.985 58.200 -0.553 0.000 1.298 27 S CB -0.118 62.736 63.200 -0.577 0.000 1.243 27 S HN 0.786 nan 8.310 nan 0.000 0.607 28 F N 0.463 120.082 119.950 -0.551 0.000 2.964 28 F HA 0.490 5.017 4.527 -0.000 0.000 0.371 28 F C 1.414 176.529 175.800 -1.142 0.000 1.026 28 F CA 0.197 57.591 58.000 -1.011 0.000 1.106 28 F CB 0.801 38.776 39.000 -1.710 0.000 1.135 28 F HN 0.293 nan 8.300 nan 0.000 0.557 29 G N -0.314 108.217 108.800 -0.448 0.000 3.354 29 G HA2 0.421 4.381 3.960 -0.000 0.000 0.174 29 G HA3 0.421 4.381 3.960 -0.000 0.000 0.174 29 G C 0.163 174.951 174.900 -0.187 0.000 1.140 29 G CA 0.352 45.373 45.100 -0.130 0.000 0.897 29 G HN 0.002 nan 8.290 nan 0.000 0.685 30 S N -1.157 114.376 115.700 -0.278 0.000 2.702 30 S HA 0.483 4.953 4.470 -0.000 0.000 0.257 30 S C -0.238 173.671 174.600 -1.152 0.000 0.981 30 S CA -0.367 57.393 58.200 -0.733 0.000 1.414 30 S CB -0.013 62.631 63.200 -0.926 0.000 1.239 30 S HN 0.342 nan 8.310 nan 0.000 0.676 31 F N 0.709 120.632 119.950 -0.044 0.000 3.754 31 F HA 0.866 5.393 4.527 -0.000 0.000 0.316 31 F C 1.249 176.860 175.800 -0.315 0.000 1.326 31 F CA -0.077 57.760 58.000 -0.273 0.000 0.958 31 F CB -0.052 38.969 39.000 0.035 0.000 1.703 31 F HN 0.342 nan 8.300 nan 0.000 0.497 32 G N 0.242 108.795 108.800 -0.412 0.000 2.254 32 G HA2 0.152 4.112 3.960 -0.000 0.000 0.193 32 G HA3 0.152 4.112 3.960 -0.000 0.000 0.193 32 G C -1.954 172.388 174.900 -0.929 0.000 1.233 32 G CA -0.472 44.208 45.100 -0.702 0.000 1.290 32 G HN 0.673 nan 8.290 nan 0.000 0.517 33 L N -0.098 120.978 121.223 -0.245 0.000 2.592 33 L HA 0.583 4.923 4.340 -0.000 0.000 0.258 33 L C -0.814 176.075 176.870 0.031 0.000 0.926 33 L CA -0.889 53.934 54.840 -0.029 0.000 0.885 33 L CB 2.415 44.586 42.059 0.187 0.000 1.380 33 L HN 0.729 nan 8.230 nan 0.000 0.415 34 K N 0.712 121.135 120.400 0.038 0.000 2.139 34 K HA 0.736 5.056 4.320 -0.000 0.000 0.243 34 K C 0.453 177.087 176.600 0.058 0.000 0.983 34 K CA 0.431 56.736 56.287 0.031 0.000 0.890 34 K CB 1.886 34.394 32.500 0.013 0.000 1.090 34 K HN 0.571 nan 8.250 nan 0.000 0.445 35 A N 1.085 123.932 122.820 0.045 0.000 1.840 35 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 35 A C 1.070 178.682 177.584 0.046 0.000 1.198 35 A CA 1.936 54.002 52.037 0.049 0.000 0.608 35 A CB -0.617 18.405 19.000 0.038 0.000 0.839 35 A HN 0.708 nan 8.150 nan 0.000 0.443 36 V N -2.486 117.449 119.914 0.035 0.000 0.516 36 V HA -0.281 3.839 4.120 -0.000 0.000 0.092 36 V C 1.232 177.343 176.094 0.029 0.000 2.243 36 V CA 1.710 64.030 62.300 0.032 0.000 3.573 36 V CB -2.002 29.845 31.823 0.039 0.000 0.862 36 V HN 1.342 nan 8.190 nan 0.000 0.902 37 G N 0.535 109.355 108.800 0.033 0.000 2.473 37 G HA2 0.694 4.654 3.960 -0.000 0.000 0.321 37 G HA3 0.694 4.654 3.960 -0.000 0.000 0.321 37 G C -0.564 174.353 174.900 0.029 0.000 1.200 37 G CA -0.435 44.682 45.100 0.028 0.000 0.963 37 G HN 0.803 nan 8.290 nan 0.000 0.483 38 R N -0.237 120.278 120.500 0.025 0.000 2.615 38 R HA 0.789 5.129 4.340 -0.000 0.000 0.270 38 R C 0.493 176.808 176.300 0.025 0.000 1.081 38 R CA 0.056 56.171 56.100 0.025 0.000 1.154 38 R CB 0.937 31.250 30.300 0.022 0.000 1.063 38 R HN 0.952 nan 8.270 nan 0.000 0.519 39 G N 0.269 109.085 108.800 0.027 0.000 2.452 39 G HA2 0.332 4.292 3.960 -0.000 0.000 0.224 39 G HA3 0.332 4.292 3.960 -0.000 0.000 0.224 39 G C -1.657 173.258 174.900 0.025 0.000 1.208 39 G CA -0.925 44.189 45.100 0.024 0.000 0.946 39 G HN 0.810 nan 8.290 nan 0.000 0.481 40 R N -0.882 119.628 120.500 0.017 0.000 2.579 40 R HA 0.618 4.958 4.340 -0.000 0.000 0.260 40 R C -1.661 174.635 176.300 -0.006 0.000 1.103 40 R CA -0.940 55.168 56.100 0.013 0.000 0.942 40 R CB 1.008 31.316 30.300 0.012 0.000 1.251 40 R HN 0.477 nan 8.270 nan 0.000 0.450 41 L N 2.442 123.663 121.223 -0.003 0.000 2.287 41 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 41 L C 1.058 177.896 176.870 -0.054 0.000 1.022 41 L CA -0.912 53.919 54.840 -0.016 0.000 0.814 41 L CB 2.068 44.136 42.059 0.015 0.000 1.217 41 L HN 0.969 nan 8.230 nan 0.000 0.420 42 T N 0.095 114.580 114.554 -0.115 0.000 3.565 42 T HA 0.217 4.567 4.350 -0.000 0.000 0.248 42 T C 1.334 175.984 174.700 -0.083 0.000 1.033 42 T CA 0.394 62.378 62.100 -0.192 0.000 0.952 42 T CB -0.080 68.570 68.868 -0.363 0.000 1.072 42 T HN 0.887 nan 8.240 nan 0.000 0.609 43 A N 2.234 125.026 122.820 -0.047 0.000 1.285 43 A HA -0.447 3.873 4.320 -0.000 0.000 0.233 43 A C 1.835 179.409 177.584 -0.017 0.000 0.551 43 A CA 2.441 54.450 52.037 -0.046 0.000 1.094 43 A CB -2.151 16.817 19.000 -0.053 0.000 1.471 43 A HN 0.649 nan 8.150 nan 0.000 0.723 44 R N 0.224 120.719 120.500 -0.009 0.000 2.226 44 R HA -0.250 4.090 4.340 -0.000 0.000 0.246 44 R C 2.307 178.608 176.300 0.003 0.000 1.161 44 R CA 2.326 58.428 56.100 0.002 0.000 0.997 44 R CB -0.307 29.997 30.300 0.008 0.000 0.870 44 R HN 0.882 nan 8.270 nan 0.000 0.465 45 Q N 0.169 119.967 119.800 -0.004 0.000 2.033 45 Q HA -0.098 4.242 4.340 -0.000 0.000 0.196 45 Q C 2.333 178.366 176.000 0.056 0.000 0.970 45 Q CA 1.636 57.447 55.803 0.012 0.000 0.828 45 Q CB -0.294 28.444 28.738 0.001 0.000 0.895 45 Q HN 0.533 nan 8.270 nan 0.000 0.440 46 I N -0.766 119.855 120.570 0.085 0.000 2.208 46 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 46 I C 2.192 178.423 176.117 0.190 0.000 1.097 46 I CA 1.544 62.963 61.300 0.199 0.000 1.363 46 I CB -0.281 37.807 38.000 0.148 0.000 1.051 46 I HN 0.111 nan 8.210 nan 0.000 0.413 47 E N 1.617 121.872 120.200 0.092 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 0.034 0.000 0.988 47 E CA 1.635 58.073 56.400 0.063 0.000 0.799 47 E CB -0.234 29.483 29.700 0.028 0.000 0.755 47 E HN 0.639 nan 8.360 nan 0.000 0.447 48 A N 1.271 124.104 122.820 0.021 0.000 1.917 48 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 48 A C 2.393 179.966 177.584 -0.018 0.000 1.182 48 A CA 2.470 54.507 52.037 -0.000 0.000 0.633 48 A CB -0.647 18.354 19.000 0.000 0.000 0.819 48 A HN 0.319 nan 8.150 nan 0.000 0.448 49 A N -0.675 122.138 122.820 -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 -0.153 0.000 1.181 49 A CA 1.546 53.541 52.037 -0.070 0.000 0.620 49 A CB -0.490 18.483 19.000 -0.044 0.000 0.819 49 A HN 0.552 nan 8.150 nan 0.000 0.442 50 R N -0.228 120.216 120.500 -0.092 0.000 2.091 50 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 50 R C 2.387 178.630 176.300 -0.095 0.000 1.136 50 R CA 1.595 57.637 56.100 -0.096 0.000 0.959 50 R CB -0.289 30.066 30.300 0.092 0.000 0.856 50 R HN 0.539 nan 8.270 nan 0.000 0.437 51 R N -0.009 120.456 120.500 -0.059 0.000 2.097 51 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 51 R C 2.401 178.649 176.300 -0.086 0.000 1.135 51 R CA 1.776 57.840 56.100 -0.059 0.000 0.934 51 R CB -0.601 29.675 30.300 -0.039 0.000 0.846 51 R HN 0.288 nan 8.270 nan 0.000 0.431 52 A N 1.230 123.993 122.820 -0.094 0.000 1.940 52 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 52 A C 2.179 179.672 177.584 -0.152 0.000 1.176 52 A CA 1.649 53.623 52.037 -0.106 0.000 0.631 52 A CB -0.537 18.405 19.000 -0.097 0.000 0.814 52 A HN 0.374 nan 8.150 nan 0.000 0.446 53 M N -0.714 118.765 119.600 -0.201 0.000 2.126 53 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 53 M C 2.240 178.398 176.300 -0.237 0.000 1.073 53 M CA 2.564 57.688 55.300 -0.293 0.000 1.103 53 M CB -0.587 31.790 32.600 -0.372 0.000 1.284 53 M HN 0.426 nan 8.290 nan 0.000 0.420 54 T N 0.108 114.557 114.554 -0.175 0.000 2.597 54 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 54 T C 1.132 175.762 174.700 -0.117 0.000 1.053 54 T CA 1.698 63.719 62.100 -0.131 0.000 1.165 54 T CB -0.533 68.279 68.868 -0.093 0.000 0.863 54 T HN 0.418 nan 8.240 nan 0.000 0.427 55 R N 1.291 121.729 120.500 -0.103 0.000 3.152 55 R HA 0.311 4.651 4.340 -0.000 0.000 0.209 55 R C 0.372 176.612 176.300 -0.099 0.000 1.649 55 R CA 0.606 56.654 56.100 -0.087 0.000 1.185 55 R CB -0.633 29.624 30.300 -0.071 0.000 1.258 55 R HN 0.395 nan 8.270 nan 0.000 0.656 56 A N 1.672 124.428 122.820 -0.106 0.000 2.127 56 A HA -0.041 4.279 4.320 -0.000 0.000 0.175 56 A C 0.654 178.170 177.584 -0.112 0.000 2.115 56 A CA 0.064 52.033 52.037 -0.113 0.000 1.590 56 A CB -0.054 18.859 19.000 -0.145 0.000 1.457 56 A HN 0.265 nan 8.150 nan 0.000 0.310 57 V N 0.944 120.784 119.914 -0.123 0.000 3.630 57 V HA 0.077 4.197 4.120 -0.000 0.000 0.273 57 V C 1.455 177.506 176.094 -0.072 0.000 1.248 57 V CA 1.545 63.782 62.300 -0.105 0.000 1.170 57 V CB -0.407 31.345 31.823 -0.118 0.000 0.899 57 V HN 0.582 nan 8.190 nan 0.000 0.457 58 K N 0.366 120.725 120.400 -0.068 0.000 9.127 58 K HA -0.321 3.998 4.320 -0.000 0.000 0.501 58 K C 1.701 178.273 176.600 -0.047 0.000 0.371 58 K CA 2.692 58.948 56.287 -0.051 0.000 1.951 58 K CB -0.865 31.611 32.500 -0.040 0.000 0.721 58 K HN 0.564 nan 8.250 nan 0.000 1.023 59 R N -0.324 120.149 120.500 -0.045 0.000 1.701 59 R HA -0.038 4.302 4.340 -0.000 0.000 0.046 59 R C -0.671 175.608 176.300 -0.035 0.000 0.798 59 R CA 0.654 56.729 56.100 -0.042 0.000 3.096 59 R CB -0.536 29.745 30.300 -0.032 0.000 0.928 59 R HN 0.483 nan 8.270 nan 0.000 0.548 60 Q N 2.566 122.351 119.800 -0.024 0.000 2.474 60 Q HA 0.440 4.780 4.340 -0.000 0.000 0.256 60 Q C 0.490 176.491 176.000 0.001 0.000 1.048 60 Q CA 0.600 56.399 55.803 -0.005 0.000 0.922 60 Q CB 0.389 29.130 28.738 0.004 0.000 1.288 60 Q HN 0.452 nan 8.270 nan 0.000 0.484 61 G N 0.546 109.364 108.800 0.029 0.000 2.860 61 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.553 61 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.553 61 G C -1.213 173.682 174.900 -0.008 0.000 1.439 61 G CA -0.072 45.063 45.100 0.059 0.000 0.879 61 G HN 0.761 nan 8.290 nan 0.000 0.545 62 K N -0.674 119.712 120.400 -0.023 0.000 2.318 62 K HA 0.750 5.070 4.320 -0.000 0.000 0.249 62 K C -0.369 175.954 176.600 -0.462 0.000 0.942 62 K CA -1.010 55.088 56.287 -0.316 0.000 0.808 62 K CB 1.050 33.298 32.500 -0.420 0.000 1.189 62 K HN 0.538 nan 8.250 nan 0.000 0.428 63 I N 0.949 121.138 120.570 -0.635 0.000 2.957 63 I HA 0.560 4.730 4.170 -0.000 0.000 0.310 63 I C -0.858 174.902 176.117 -0.595 0.000 1.063 63 I CA -0.590 60.524 61.300 -0.311 0.000 1.033 63 I CB 1.270 39.241 38.000 -0.048 0.000 1.230 63 I HN 0.469 nan 8.210 nan 0.000 0.447 64 W N 2.882 124.300 121.300 0.197 0.000 3.107 64 W HA 0.564 5.224 4.660 -0.000 0.000 0.331 64 W C -1.593 174.962 176.519 0.061 0.000 1.204 64 W CA -0.494 56.892 57.345 0.069 0.000 1.184 64 W CB 1.984 31.441 29.460 -0.004 0.000 1.421 64 W HN 0.166 nan 8.180 nan 0.000 0.544 65 I N 1.632 122.285 120.570 0.138 0.000 2.623 65 I HA 0.304 4.474 4.170 -0.000 0.000 0.275 65 I C 0.916 177.000 176.117 -0.056 0.000 1.108 65 I CA -0.585 60.642 61.300 -0.120 0.000 1.120 65 I CB 1.027 38.952 38.000 -0.125 0.000 1.249 65 I HN 0.253 nan 8.210 nan 0.000 0.500 66 R N 2.327 122.800 120.500 -0.044 0.000 2.346 66 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 66 R C 0.335 176.640 176.300 0.008 0.000 1.015 66 R CA 0.278 56.377 56.100 -0.000 0.000 1.058 66 R CB -0.053 30.269 30.300 0.037 0.000 0.921 66 R HN 0.574 nan 8.270 nan 0.000 0.475 67 V N -2.487 117.412 119.914 -0.025 0.000 2.581 67 V HA 0.646 4.766 4.120 -0.000 0.000 0.303 67 V C -0.791 175.385 176.094 0.138 0.000 1.041 67 V CA -1.000 61.316 62.300 0.028 0.000 0.907 67 V CB 1.679 33.477 31.823 -0.042 0.000 0.994 67 V HN -0.085 nan 8.190 nan 0.000 0.442 68 F N 5.484 125.422 119.950 -0.021 0.000 2.601 68 F HA 0.770 5.296 4.527 -0.000 0.000 0.309 68 F C -2.028 173.794 175.800 0.036 0.000 1.089 68 F CA -1.728 56.268 58.000 -0.006 0.000 0.940 68 F CB 2.940 41.931 39.000 -0.015 0.000 1.273 68 F HN 0.494 nan 8.300 nan 0.000 0.450 69 P HA -0.127 nan 4.420 nan 0.000 0.202 69 P C 0.348 177.765 177.300 0.194 0.000 1.189 69 P CA 2.347 65.417 63.100 -0.051 0.000 0.921 69 P CB 0.143 31.765 31.700 -0.131 0.000 0.756 70 D N -1.639 118.903 120.400 0.238 0.000 2.853 70 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 70 D C 0.211 176.858 176.300 0.578 0.000 1.076 70 D CA 1.789 56.011 54.000 0.371 0.000 1.019 70 D CB -1.730 39.281 40.800 0.352 0.000 1.115 70 D HN 0.318 nan 8.370 nan 0.000 0.409 71 K N 0.057 120.770 120.400 0.523 0.000 2.263 71 K HA 0.346 4.666 4.320 -0.000 0.000 0.272 71 K C -2.004 174.686 176.600 0.150 0.000 1.033 71 K CA -2.117 54.369 56.287 0.331 0.000 0.884 71 K CB 1.479 34.097 32.500 0.196 0.000 1.107 71 K HN -0.153 nan 8.250 nan 0.000 0.460 72 P HA -0.174 nan 4.420 nan 0.000 0.202 72 P C -0.559 176.467 177.300 -0.456 0.000 1.149 72 P CA 0.628 63.268 63.100 -0.766 0.000 0.931 72 P CB 0.064 31.498 31.700 -0.443 0.000 0.762 73 I N -1.496 118.935 120.570 -0.232 0.000 7.815 73 I HA -0.145 4.025 4.170 -0.000 0.000 0.126 73 I C 0.747 176.660 176.117 -0.340 0.000 1.845 73 I CA 0.428 61.636 61.300 -0.154 0.000 2.040 73 I CB -2.579 35.472 38.000 0.085 0.000 3.716 73 I HN 0.220 nan 8.210 nan 0.000 0.170 74 T N 2.517 116.917 114.554 -0.257 0.000 3.051 74 T HA 0.683 5.033 4.350 -0.000 0.000 0.356 74 T C 0.104 174.633 174.700 -0.285 0.000 1.204 74 T CA -0.079 61.857 62.100 -0.274 0.000 0.990 74 T CB 2.532 71.301 68.868 -0.166 0.000 1.628 74 T HN 0.705 nan 8.240 nan 0.000 0.550 75 E N -1.079 118.997 120.200 -0.207 0.000 2.431 75 E HA 0.254 4.604 4.350 -0.000 0.000 0.287 75 E C -1.708 174.828 176.600 -0.106 0.000 1.032 75 E CA -0.789 55.513 56.400 -0.164 0.000 0.839 75 E CB 1.315 30.887 29.700 -0.212 0.000 1.218 75 E HN 0.368 nan 8.360 nan 0.000 0.424 76 K N 3.510 123.866 120.400 -0.073 0.000 2.183 76 K HA 0.434 4.754 4.320 -0.000 0.000 0.274 76 K C -2.350 174.225 176.600 -0.043 0.000 1.009 76 K CA -1.777 54.479 56.287 -0.052 0.000 0.888 76 K CB 1.218 33.695 32.500 -0.038 0.000 1.078 76 K HN 0.400 nan 8.250 nan 0.000 0.459 77 P HA -0.071 nan 4.420 nan 0.000 0.270 77 P C 0.953 178.240 177.300 -0.021 0.000 1.216 77 P CA -0.166 62.917 63.100 -0.028 0.000 0.788 77 P CB 0.509 32.196 31.700 -0.023 0.000 0.883 78 L N 0.749 121.962 121.223 -0.016 0.000 1.925 78 L HA -0.174 4.166 4.340 -0.000 0.000 0.232 78 L C 1.256 178.120 176.870 -0.010 0.000 1.089 78 L CA 2.275 57.109 54.840 -0.011 0.000 0.806 78 L CB -1.400 40.654 42.059 -0.007 0.000 0.899 78 L HN 0.372 nan 8.230 nan 0.000 0.435 79 A N -0.423 122.392 122.820 -0.009 0.000 2.279 79 A HA 0.569 4.889 4.320 -0.000 0.000 0.306 79 A C -0.804 176.775 177.584 -0.009 0.000 1.300 79 A CA -0.107 51.926 52.037 -0.008 0.000 0.925 79 A CB 0.679 19.675 19.000 -0.006 0.000 1.152 79 A HN 0.178 nan 8.150 nan 0.000 0.544 80 V N 3.752 123.660 119.914 -0.010 0.000 2.971 80 V HA 0.417 4.537 4.120 -0.000 0.000 0.281 80 V C -0.876 175.212 176.094 -0.010 0.000 1.470 80 V CA -0.831 61.463 62.300 -0.010 0.000 0.966 80 V CB 1.746 33.561 31.823 -0.013 0.000 1.156 80 V HN 1.021 nan 8.190 nan 0.000 0.441 81 R N 5.478 125.972 120.500 -0.009 0.000 2.570 81 R HA 0.414 4.754 4.340 -0.000 0.000 0.277 81 R C 0.688 176.982 176.300 -0.011 0.000 1.039 81 R CA 0.022 56.117 56.100 -0.009 0.000 1.065 81 R CB 0.317 30.613 30.300 -0.008 0.000 0.964 81 R HN 0.722 nan 8.270 nan 0.000 0.428 82 M N 1.231 120.824 119.600 -0.011 0.000 2.162 82 M HA 0.044 4.524 4.480 -0.000 0.000 0.273 82 M C 0.939 177.232 176.300 -0.012 0.000 1.189 82 M CA 0.964 56.256 55.300 -0.013 0.000 1.132 82 M CB -0.348 32.244 32.600 -0.012 0.000 1.358 82 M HN 0.851 nan 8.290 nan 0.000 0.430 83 G N 2.228 111.020 108.800 -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 0.393 175.287 174.900 -0.011 0.000 0.485 83 G CA 0.141 45.233 45.100 -0.013 0.000 1.003 83 G HN 0.672 nan 8.290 nan 0.000 0.360 84 K N 0.458 120.851 120.400 -0.011 0.000 2.614 84 K HA 0.380 4.700 4.320 -0.000 0.000 0.198 84 K C 0.648 177.243 176.600 -0.008 0.000 1.338 84 K CA 0.370 56.651 56.287 -0.009 0.000 1.066 84 K CB 0.923 33.417 32.500 -0.010 0.000 1.119 84 K HN 2.099 nan 8.250 nan 0.000 0.609 85 G N 2.109 110.903 108.800 -0.009 0.000 2.764 85 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.678 85 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.678 85 G C -0.946 173.946 174.900 -0.013 0.000 1.341 85 G CA -0.929 44.166 45.100 -0.008 0.000 0.836 85 G HN 0.057 nan 8.290 nan 0.000 0.632 86 K N 0.770 121.163 120.400 -0.011 0.000 2.559 86 K HA 0.368 4.688 4.320 -0.000 0.000 0.279 86 K C 1.672 178.253 176.600 -0.032 0.000 0.967 86 K CA 1.126 57.401 56.287 -0.020 0.000 1.000 86 K CB 0.165 32.658 32.500 -0.011 0.000 0.890 86 K HN 1.119 nan 8.250 nan 0.000 0.501 87 G N 2.638 111.410 108.800 -0.048 0.000 2.394 87 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.256 87 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.256 87 G C -0.732 174.125 174.900 -0.071 0.000 1.504 87 G CA -0.170 44.893 45.100 -0.063 0.000 1.051 87 G HN 0.821 nan 8.290 nan 0.000 0.550 88 N N -2.110 116.531 118.700 -0.098 0.000 2.262 88 N HA 0.423 5.163 4.740 -0.000 0.000 0.295 88 N C -0.900 174.509 175.510 -0.169 0.000 1.161 88 N CA -0.857 52.132 53.050 -0.102 0.000 0.767 88 N CB 2.670 41.113 38.487 -0.074 0.000 1.499 88 N HN 0.254 nan 8.380 nan 0.000 0.476 89 V N 1.460 121.269 119.914 -0.175 0.000 2.416 89 V HA -0.003 4.117 4.120 -0.000 0.000 0.267 89 V C 0.937 176.865 176.094 -0.277 0.000 1.007 89 V CA 0.513 62.637 62.300 -0.294 0.000 1.102 89 V CB -0.192 31.468 31.823 -0.273 0.000 1.035 89 V HN 0.743 nan 8.190 nan 0.000 0.473 90 E N 3.818 123.785 120.200 -0.387 0.000 2.035 90 E HA 0.141 4.491 4.350 -0.000 0.000 0.191 90 E C 0.536 177.002 176.600 -0.224 0.000 0.966 90 E CA 1.097 57.302 56.400 -0.324 0.000 0.823 90 E CB 0.126 29.551 29.700 -0.460 0.000 0.791 90 E HN 0.839 nan 8.360 nan 0.000 0.459 91 Y N -3.703 116.495 120.300 -0.170 0.000 2.805 91 Y HA 0.669 5.219 4.550 -0.000 0.000 0.321 91 Y C -1.044 174.688 175.900 -0.279 0.000 1.203 91 Y CA -1.740 56.301 58.100 -0.100 0.000 1.165 91 Y CB 0.718 39.166 38.460 -0.020 0.000 1.371 91 Y HN -0.181 nan 8.280 nan 0.000 0.564 92 W N 1.362 122.854 121.300 0.320 0.000 2.587 92 W HA 0.621 5.281 4.660 -0.000 0.000 0.324 92 W C -1.115 175.435 176.519 0.052 0.000 1.008 92 W CA -0.745 56.696 57.345 0.159 0.000 1.265 92 W CB 1.903 31.384 29.460 0.034 0.000 1.328 92 W HN 0.454 nan 8.180 nan 0.000 0.432 93 V N 3.047 123.104 119.914 0.238 0.000 3.109 93 V HA 0.868 4.988 4.120 -0.000 0.000 0.317 93 V C -0.403 175.755 176.094 0.107 0.000 1.074 93 V CA -0.890 61.456 62.300 0.076 0.000 1.033 93 V CB 1.787 33.622 31.823 0.019 0.000 1.111 93 V HN 0.499 nan 8.190 nan 0.000 0.458 94 A N 4.690 127.540 122.820 0.051 0.000 2.409 94 A HA 0.634 4.954 4.320 -0.000 0.000 0.300 94 A C -1.021 176.598 177.584 0.058 0.000 1.273 94 A CA -0.543 51.532 52.037 0.063 0.000 0.774 94 A CB 0.602 19.618 19.000 0.027 0.000 1.144 94 A HN 0.679 nan 8.150 nan 0.000 0.472 95 L N 3.895 125.163 121.223 0.075 0.000 2.597 95 L HA 0.248 4.588 4.340 -0.000 0.000 0.271 95 L C 0.231 177.134 176.870 0.055 0.000 1.157 95 L CA 0.707 55.584 54.840 0.061 0.000 0.928 95 L CB -0.490 41.610 42.059 0.068 0.000 1.216 95 L HN 0.611 nan 8.230 nan 0.000 0.481 96 I N 2.167 122.763 120.570 0.044 0.000 2.740 96 I HA 0.693 4.863 4.170 -0.000 0.000 0.303 96 I C -0.709 175.429 176.117 0.036 0.000 1.044 96 I CA -0.760 60.565 61.300 0.041 0.000 1.064 96 I CB 2.012 40.036 38.000 0.040 0.000 1.249 96 I HN 0.547 nan 8.210 nan 0.000 0.433 97 Q N 2.789 122.609 119.800 0.033 0.000 2.484 97 Q HA 0.631 4.971 4.340 -0.000 0.000 0.285 97 Q C -3.043 172.972 176.000 0.026 0.000 1.097 97 Q CA -2.387 53.433 55.803 0.028 0.000 0.802 97 Q CB 1.088 29.842 28.738 0.026 0.000 1.444 97 Q HN 0.379 nan 8.270 nan 0.000 0.429 98 P HA 0.048 nan 4.420 nan 0.000 0.260 98 P C 0.376 177.686 177.300 0.017 0.000 1.172 98 P CA 2.290 65.403 63.100 0.021 0.000 0.760 98 P CB -0.078 31.633 31.700 0.018 0.000 0.773 99 G N 1.025 109.834 108.800 0.016 0.000 2.142 99 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.225 99 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.225 99 G C -0.003 174.903 174.900 0.009 0.000 1.015 99 G CA -0.450 44.655 45.100 0.008 0.000 0.716 99 G HN 0.519 nan 8.290 nan 0.000 0.508 100 K N 0.462 120.872 120.400 0.018 0.000 2.164 100 K HA 0.607 4.927 4.320 -0.000 0.000 0.258 100 K C 0.252 176.864 176.600 0.020 0.000 0.951 100 K CA -0.854 55.445 56.287 0.020 0.000 0.844 100 K CB 1.739 34.255 32.500 0.028 0.000 1.099 100 K HN 0.473 nan 8.250 nan 0.000 0.435 101 V N 7.371 127.295 119.914 0.016 0.000 2.338 101 V HA 0.039 4.159 4.120 -0.000 0.000 0.255 101 V C 1.167 177.270 176.094 0.015 0.000 1.082 101 V CA -0.183 62.128 62.300 0.019 0.000 0.951 101 V CB -0.259 31.577 31.823 0.022 0.000 1.102 101 V HN 0.628 nan 8.190 nan 0.000 0.489 102 L N 6.446 127.693 121.223 0.039 0.000 1.988 102 L HA 0.123 4.463 4.340 -0.000 0.000 0.207 102 L C 0.596 177.349 176.870 -0.196 0.000 1.071 102 L CA 1.862 56.697 54.840 -0.008 0.000 0.744 102 L CB -0.999 41.192 42.059 0.220 0.000 0.893 102 L HN 0.596 nan 8.230 nan 0.000 0.433 103 Y N -1.800 118.598 120.300 0.163 0.000 2.790 103 Y HA 0.547 5.097 4.550 -0.000 0.000 0.323 103 Y C -0.264 175.792 175.900 0.260 0.000 1.230 103 Y CA -1.133 57.137 58.100 0.284 0.000 1.121 103 Y CB 1.415 40.169 38.460 0.490 0.000 1.328 103 Y HN -0.071 nan 8.280 nan 0.000 0.514 104 E N 0.847 121.446 120.200 0.664 0.000 2.354 104 E HA 0.443 4.793 4.350 -0.000 0.000 0.283 104 E C -1.609 175.525 176.600 0.889 0.000 0.938 104 E CA -0.632 56.133 56.400 0.609 0.000 0.777 104 E CB 2.653 32.659 29.700 0.509 0.000 1.222 104 E HN 0.534 nan 8.360 nan 0.000 0.423 105 M N 1.952 122.087 119.600 0.893 0.000 2.811 105 M HA 0.452 4.932 4.480 -0.000 0.000 0.303 105 M C -0.629 176.165 176.300 0.824 0.000 1.227 105 M CA 0.292 56.127 55.300 0.890 0.000 0.874 105 M CB 1.659 34.858 32.600 0.998 0.000 1.681 105 M HN 0.615 nan 8.290 nan 0.000 0.500 106 D N -0.758 120.054 120.400 0.686 0.000 2.293 106 D HA 0.196 4.836 4.640 -0.000 0.000 0.087 106 D C 0.333 176.889 176.300 0.427 0.000 1.480 106 D CA 0.365 54.691 54.000 0.542 0.000 1.256 106 D CB -0.158 40.985 40.800 0.570 0.000 2.592 106 D HN 0.718 nan 8.370 nan 0.000 0.209 107 G N 1.364 110.344 108.800 0.301 0.000 2.991 107 G HA2 0.445 4.405 3.960 -0.000 0.000 0.262 107 G HA3 0.445 4.405 3.960 -0.000 0.000 0.262 107 G C -0.466 174.534 174.900 0.166 0.000 0.765 107 G CA 0.433 45.654 45.100 0.202 0.000 2.051 107 G HN 0.221 nan 8.290 nan 0.000 0.602 108 V N 0.781 120.820 119.914 0.209 0.000 3.177 108 V HA 0.324 4.444 4.120 -0.000 0.000 0.287 108 V C -2.386 173.774 176.094 0.111 0.000 1.465 108 V CA -1.449 60.920 62.300 0.115 0.000 1.020 108 V CB 2.861 34.715 31.823 0.051 0.000 1.152 108 V HN 0.254 nan 8.190 nan 0.000 0.448 109 P HA 0.064 nan 4.420 nan 0.000 0.266 109 P C 0.607 177.855 177.300 -0.086 0.000 1.186 109 P CA 0.176 63.296 63.100 0.033 0.000 0.767 109 P CB 0.360 32.061 31.700 0.002 0.000 0.820 110 E N 1.881 122.103 120.200 0.036 0.000 2.515 110 E HA -0.188 4.162 4.350 -0.000 0.000 0.201 110 E C 0.364 176.913 176.600 -0.085 0.000 1.071 110 E CA 1.156 57.535 56.400 -0.035 0.000 0.880 110 E CB -0.125 29.824 29.700 0.415 0.000 0.828 110 E HN 0.371 nan 8.360 nan 0.000 0.540 111 E N 0.510 120.656 120.200 -0.090 0.000 2.290 111 E HA 0.087 4.437 4.350 -0.000 0.000 0.197 111 E C 1.915 178.417 176.600 -0.163 0.000 0.948 111 E CA -0.130 56.208 56.400 -0.102 0.000 0.895 111 E CB -0.172 29.500 29.700 -0.047 0.000 0.865 111 E HN 0.179 nan 8.360 nan 0.000 0.486 112 L N 1.012 122.142 121.223 -0.154 0.000 2.027 112 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 112 L C 2.028 178.777 176.870 -0.202 0.000 1.074 112 L CA 1.841 56.590 54.840 -0.151 0.000 0.745 112 L CB -0.986 41.009 42.059 -0.107 0.000 0.898 112 L HN 0.028 nan 8.230 nan 0.000 0.433 113 A N 0.287 122.958 122.820 -0.248 0.000 1.851 113 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 113 A C 2.456 179.993 177.584 -0.078 0.000 1.195 113 A CA 2.000 53.970 52.037 -0.112 0.000 0.622 113 A CB -0.789 18.071 19.000 -0.233 0.000 0.831 113 A HN 0.481 nan 8.150 nan 0.000 0.444 114 R N -0.401 119.798 120.500 -0.501 0.000 2.112 114 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 114 R C 0.497 176.533 176.300 -0.441 0.000 1.137 114 R CA 1.712 57.175 56.100 -1.062 0.000 0.944 114 R CB -0.213 29.527 30.300 -0.932 0.000 0.857 114 R HN 0.361 nan 8.270 nan 0.000 0.435 115 E N -0.375 119.650 120.200 -0.292 0.000 1.852 115 E HA 0.122 4.472 4.350 -0.000 0.000 0.276 115 E C -0.689 175.795 176.600 -0.193 0.000 1.163 115 E CA 0.487 56.770 56.400 -0.196 0.000 1.117 115 E CB 0.751 30.361 29.700 -0.150 0.000 1.124 115 E HN 0.483 nan 8.360 nan 0.000 0.458 116 A N 2.471 125.168 122.820 -0.205 0.000 2.511 116 A HA -0.028 4.292 4.320 -0.000 0.000 0.201 116 A C 0.881 178.299 177.584 -0.277 0.000 1.628 116 A CA -0.224 51.643 52.037 -0.284 0.000 1.578 116 A CB -0.811 17.932 19.000 -0.429 0.000 1.443 116 A HN 0.268 nan 8.150 nan 0.000 0.514 117 F N 2.140 122.019 119.950 -0.118 0.000 2.494 117 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 117 F C 2.054 177.808 175.800 -0.077 0.000 1.106 117 F CA 1.768 59.727 58.000 -0.069 0.000 1.452 117 F CB 0.040 39.080 39.000 0.066 0.000 1.085 117 F HN 0.410 nan 8.300 nan 0.000 0.569 118 K N 1.093 121.507 120.400 0.025 0.000 2.005 118 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 118 K C 1.815 178.399 176.600 -0.027 0.000 1.044 118 K CA 1.132 57.413 56.287 -0.009 0.000 0.942 118 K CB -0.304 32.160 32.500 -0.059 0.000 0.727 118 K HN 0.252 nan 8.250 nan 0.000 0.439 119 L N 0.662 121.846 121.223 -0.065 0.000 2.549 119 L HA -0.031 4.309 4.340 -0.000 0.000 0.229 119 L C 2.260 179.084 176.870 -0.076 0.000 1.158 119 L CA 0.514 55.312 54.840 -0.070 0.000 0.842 119 L CB -0.424 41.581 42.059 -0.089 0.000 0.952 119 L HN 0.278 nan 8.230 nan 0.000 0.452 120 A N 0.560 123.332 122.820 -0.081 0.000 1.859 120 A HA 0.189 4.509 4.320 -0.000 0.000 0.212 120 A C 2.489 180.051 177.584 -0.036 0.000 1.238 120 A CA 0.850 52.825 52.037 -0.104 0.000 0.613 120 A CB -0.730 18.168 19.000 -0.171 0.000 0.904 120 A HN 0.264 nan 8.150 nan 0.000 0.457 121 A N 0.002 122.838 122.820 0.027 0.000 2.186 121 A HA 0.201 4.521 4.320 -0.000 0.000 0.219 121 A C 2.236 179.839 177.584 0.033 0.000 1.159 121 A CA 1.716 53.789 52.037 0.059 0.000 0.680 121 A CB -0.875 18.184 19.000 0.097 0.000 0.787 121 A HN 1.084 nan 8.150 nan 0.000 0.467 122 A N 0.244 123.069 122.820 0.009 0.000 1.986 122 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 122 A C 2.140 179.725 177.584 0.003 0.000 1.171 122 A CA 1.831 53.868 52.037 0.001 0.000 0.640 122 A CB -0.240 18.750 19.000 -0.015 0.000 0.811 122 A HN 0.511 nan 8.150 nan 0.000 0.451 123 K N -0.204 120.197 120.400 0.001 0.000 2.020 123 K HA 0.164 4.484 4.320 -0.000 0.000 0.206 123 K C 0.672 177.284 176.600 0.020 0.000 1.038 123 K CA 0.018 56.307 56.287 0.004 0.000 0.947 123 K CB -1.105 31.394 32.500 -0.002 0.000 0.744 123 K HN 0.448 nan 8.250 nan 0.000 0.442 124 L N 3.307 124.553 121.223 0.039 0.000 2.769 124 L HA -0.124 4.216 4.340 -0.000 0.000 0.293 124 L C -1.379 175.517 176.870 0.042 0.000 1.224 124 L CA -0.673 54.202 54.840 0.059 0.000 0.906 124 L CB -0.301 41.817 42.059 0.099 0.000 1.193 124 L HN 0.063 nan 8.230 nan 0.000 0.488 125 P HA -0.072 nan 4.420 nan 0.000 0.216 125 P C 0.154 177.471 177.300 0.030 0.000 1.153 125 P CA 0.862 63.975 63.100 0.022 0.000 0.844 125 P CB 0.241 31.947 31.700 0.010 0.000 0.787 126 I N 0.014 120.608 120.570 0.040 0.000 2.575 126 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 126 I C 0.490 176.637 176.117 0.051 0.000 1.085 126 I CA -0.422 60.904 61.300 0.043 0.000 1.403 126 I CB 0.190 38.219 38.000 0.049 0.000 1.409 126 I HN -0.223 nan 8.210 nan 0.000 0.557 127 K N 4.244 124.671 120.400 0.044 0.000 2.383 127 K HA 0.394 4.714 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 -0.522 55.793 56.287 0.047 0.000 0.974 127 K CB -0.252 32.271 32.500 0.037 0.000 0.968 127 K HN 0.746 nan 8.250 nan 0.000 0.475 128 T N -1.118 113.479 114.554 0.072 0.000 2.949 128 T HA 0.644 4.994 4.350 -0.000 0.000 0.287 128 T C -0.128 174.627 174.700 0.092 0.000 1.034 128 T CA -0.841 61.311 62.100 0.087 0.000 1.018 128 T CB 1.918 70.856 68.868 0.117 0.000 1.135 128 T HN 0.478 nan 8.240 nan 0.000 0.532 129 T N -0.422 114.192 114.554 0.100 0.000 2.864 129 T HA 0.630 4.980 4.350 -0.000 0.000 0.289 129 T C -1.800 173.010 174.700 0.184 0.000 1.082 129 T CA -0.718 61.456 62.100 0.123 0.000 1.009 129 T CB 1.210 70.130 68.868 0.088 0.000 1.234 129 T HN 0.520 nan 8.240 nan 0.000 0.526 130 F N 2.041 121.995 119.950 0.007 0.000 2.399 130 F HA 0.741 5.268 4.527 -0.000 0.000 0.328 130 F C -0.356 175.447 175.800 0.004 0.000 1.084 130 F CA -0.475 57.521 58.000 -0.008 0.000 1.053 130 F CB 1.091 40.109 39.000 0.031 0.000 1.209 130 F HN 0.384 nan 8.300 nan 0.000 0.502 131 V N 1.004 120.547 119.914 -0.619 0.000 3.105 131 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 131 V C -0.466 175.289 176.094 -0.565 0.000 1.287 131 V CA -0.698 61.346 62.300 -0.426 0.000 1.066 131 V CB 1.815 33.479 31.823 -0.264 0.000 1.105 131 V HN 0.896 nan 8.190 nan 0.000 0.462 132 T N -3.024 111.335 114.554 -0.326 0.000 2.864 132 T HA 0.471 4.821 4.350 -0.000 0.000 0.289 132 T C 0.502 175.030 174.700 -0.285 0.000 1.082 132 T CA -0.433 61.481 62.100 -0.310 0.000 1.009 132 T CB 2.399 71.163 68.868 -0.173 0.000 1.234 132 T HN 0.682 nan 8.240 nan 0.000 0.526 133 K N 0.683 120.889 120.400 -0.324 0.000 1.969 133 K HA -0.036 4.284 4.320 -0.000 0.000 0.216 133 K C -0.312 176.177 176.600 -0.186 0.000 1.048 133 K CA 1.850 57.979 56.287 -0.264 0.000 0.948 133 K CB -0.883 31.456 32.500 -0.267 0.000 0.726 133 K HN 0.917 nan 8.250 nan 0.000 0.442 134 T N -0.353 114.110 114.554 -0.152 0.000 0.548 134 T HA -0.088 4.262 4.350 -0.000 0.000 0.773 134 T C 0.470 175.106 174.700 -0.106 0.000 0.992 134 T CA 0.268 62.301 62.100 -0.111 0.000 4.072 134 T CB -0.372 68.435 68.868 -0.101 0.000 2.300 134 T HN 0.117 nan 8.240 nan 0.000 0.397 135 V N 2.909 122.771 119.914 -0.085 0.000 3.141 135 V HA 0.156 4.276 4.120 -0.000 0.000 0.265 135 V C 0.971 177.019 176.094 -0.076 0.000 1.126 135 V CA 1.775 64.026 62.300 -0.080 0.000 1.141 135 V CB -0.700 31.085 31.823 -0.063 0.000 0.743 135 V HN 0.836 nan 8.190 nan 0.000 0.492 136 M N 0.000 119.557 119.600 -0.072 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 136 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411