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 1nq3_1_C DATA FIRST_RESID 2 DATA SEQUENCE SSLVRRIIST AKAPAAIGPY SQAVLVDRTI YISGQLGMDP ASGQLVPGGV DATA SEQUENCE VEEAKQALTN IGEILKAAGC DFTNVVKATV LLADINDFSA VNDVYKQYFQ DATA SEQUENCE SSFPARAAYQ VAALPKGGRV EIEAIAVQGP LTT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 S N 2.077 117.782 115.700 0.008 0.000 2.548 3 S HA 0.660 5.130 4.470 0.000 0.000 0.277 3 S C -0.582 174.025 174.600 0.011 0.000 1.315 3 S CA -0.384 57.822 58.200 0.009 0.000 1.050 3 S CB -0.305 62.899 63.200 0.008 0.000 0.918 3 S HN 0.513 nan 8.310 nan 0.000 0.497 4 L N 4.375 125.606 121.223 0.014 0.000 2.334 4 L HA 0.613 4.953 4.340 0.000 0.000 0.273 4 L C 0.006 176.886 176.870 0.018 0.000 1.013 4 L CA -1.083 53.767 54.840 0.017 0.000 0.816 4 L CB 1.811 43.884 42.059 0.023 0.000 1.278 4 L HN 0.429 nan 8.230 nan 0.000 0.431 5 V N 3.985 123.909 119.914 0.018 0.000 2.546 5 V HA 0.434 4.554 4.120 0.000 0.000 0.284 5 V C -0.228 175.881 176.094 0.025 0.000 1.050 5 V CA -0.264 62.046 62.300 0.017 0.000 0.981 5 V CB 1.316 33.147 31.823 0.013 0.000 0.990 5 V HN 0.767 nan 8.190 nan 0.000 0.474 6 R N 6.813 127.327 120.500 0.023 0.000 2.507 6 R HA 0.485 4.825 4.340 0.000 0.000 0.298 6 R C -1.143 175.171 176.300 0.024 0.000 1.087 6 R CA -0.487 55.632 56.100 0.031 0.000 0.917 6 R CB 1.203 31.521 30.300 0.030 0.000 1.173 6 R HN 0.869 nan 8.270 nan 0.000 0.472 7 R N 3.973 124.488 120.500 0.025 0.000 2.711 7 R HA 0.520 4.860 4.340 0.000 0.000 0.284 7 R C -0.021 176.290 176.300 0.019 0.000 0.968 7 R CA -1.103 55.007 56.100 0.017 0.000 0.924 7 R CB 1.852 32.157 30.300 0.010 0.000 1.162 7 R HN 0.339 nan 8.270 nan 0.000 0.465 8 I N 3.934 124.510 120.570 0.010 0.000 2.342 8 I HA 0.197 4.367 4.170 0.000 0.000 0.291 8 I C 0.353 176.469 176.117 -0.001 0.000 1.010 8 I CA -0.494 60.810 61.300 0.006 0.000 1.308 8 I CB 0.810 38.807 38.000 -0.005 0.000 1.400 8 I HN 0.427 nan 8.210 nan 0.000 0.488 9 I N 4.910 125.482 120.570 0.002 0.000 2.428 9 I HA 0.277 4.447 4.170 0.000 0.000 0.289 9 I C 0.556 176.662 176.117 -0.018 0.000 1.019 9 I CA -0.013 61.283 61.300 -0.007 0.000 1.351 9 I CB 1.238 39.237 38.000 -0.002 0.000 1.412 9 I HN 0.530 nan 8.210 nan 0.000 0.513 10 S N 4.283 119.970 115.700 -0.022 0.000 2.566 10 S HA 0.706 5.176 4.470 0.000 0.000 0.273 10 S C -0.859 173.726 174.600 -0.025 0.000 1.157 10 S CA -0.274 57.908 58.200 -0.030 0.000 0.938 10 S CB 1.321 64.500 63.200 -0.035 0.000 1.087 10 S HN 0.674 nan 8.310 nan 0.000 0.474 11 T N 3.271 117.811 114.554 -0.024 0.000 2.993 11 T HA 0.558 4.908 4.350 0.000 0.000 0.312 11 T C 0.825 175.515 174.700 -0.016 0.000 1.115 11 T CA -0.114 61.975 62.100 -0.019 0.000 1.027 11 T CB 1.645 70.503 68.868 -0.017 0.000 1.116 11 T HN 0.748 nan 8.240 nan 0.000 0.464 12 A N 1.784 124.596 122.820 -0.013 0.000 2.168 12 A HA 0.061 4.381 4.320 0.000 0.000 0.215 12 A C 1.709 179.291 177.584 -0.003 0.000 1.152 12 A CA 0.862 52.893 52.037 -0.009 0.000 0.716 12 A CB -0.290 18.705 19.000 -0.008 0.000 0.794 12 A HN 0.715 nan 8.150 nan 0.000 0.465 13 K N -0.184 120.215 120.400 -0.002 0.000 2.505 13 K HA 0.323 4.643 4.320 0.000 0.000 0.192 13 K C 0.218 176.824 176.600 0.009 0.000 1.025 13 K CA 0.446 56.735 56.287 0.004 0.000 1.086 13 K CB 0.004 32.506 32.500 0.003 0.000 0.840 13 K HN 0.443 nan 8.250 nan 0.000 0.514 14 A N 1.730 124.554 122.820 0.006 0.000 2.454 14 A HA 0.511 4.831 4.320 0.000 0.000 0.302 14 A C -2.796 174.797 177.584 0.014 0.000 1.079 14 A CA -1.903 50.142 52.037 0.014 0.000 0.731 14 A CB 1.031 20.038 19.000 0.012 0.000 1.299 14 A HN -0.150 nan 8.150 nan 0.000 0.413 15 P HA 0.180 nan 4.420 nan 0.000 0.263 15 P C -0.025 177.285 177.300 0.017 0.000 1.175 15 P CA 0.638 63.756 63.100 0.031 0.000 0.761 15 P CB 0.440 32.171 31.700 0.052 0.000 0.794 16 A N 3.727 126.549 122.820 0.003 0.000 2.462 16 A HA 0.425 4.745 4.320 0.000 0.000 0.243 16 A C 0.603 178.156 177.584 -0.052 0.000 1.076 16 A CA 0.060 52.077 52.037 -0.032 0.000 0.773 16 A CB -0.187 18.798 19.000 -0.026 0.000 1.010 16 A HN 0.556 nan 8.150 nan 0.000 0.493 17 A N 3.128 125.833 122.820 -0.192 0.000 2.666 17 A HA 0.443 4.763 4.320 0.000 0.000 0.312 17 A C 1.116 178.512 177.584 -0.313 0.000 1.471 17 A CA -0.073 51.664 52.037 -0.500 0.000 1.134 17 A CB -0.908 17.447 19.000 -1.075 0.000 1.129 17 A HN 1.079 nan 8.150 nan 0.000 0.539 18 I N 2.004 122.566 120.570 -0.013 0.000 2.090 18 I HA -0.003 4.167 4.170 0.000 0.000 0.236 18 I C 1.544 177.712 176.117 0.085 0.000 1.064 18 I CA 0.977 62.307 61.300 0.049 0.000 1.324 18 I CB -1.138 36.922 38.000 0.099 0.000 1.044 18 I HN 0.429 nan 8.210 nan 0.000 0.399 19 G N 1.767 110.732 108.800 0.274 0.000 2.527 19 G HA2 0.176 4.136 3.960 0.000 0.000 0.279 19 G HA3 0.176 4.136 3.960 0.000 0.000 0.279 19 G C -2.106 172.937 174.900 0.239 0.000 1.374 19 G CA -0.363 44.898 45.100 0.267 0.000 1.053 19 G HN 0.413 nan 8.290 nan 0.000 0.539 20 P HA 0.226 nan 4.420 nan 0.000 0.231 20 P C -1.535 175.907 177.300 0.236 0.000 1.811 20 P CA 0.145 63.332 63.100 0.145 0.000 1.051 20 P CB -0.543 31.212 31.700 0.092 0.000 1.951 21 Y N -1.875 118.428 120.300 0.005 0.000 2.656 21 Y HA 0.660 5.210 4.550 0.000 0.000 0.334 21 Y C -1.088 174.818 175.900 0.010 0.000 1.179 21 Y CA -1.436 56.668 58.100 0.007 0.000 1.050 21 Y CB 0.217 38.683 38.460 0.009 0.000 1.308 21 Y HN -0.121 nan 8.280 nan 0.000 0.456 22 S N 1.187 116.855 115.700 -0.053 0.000 2.638 22 S HA 0.269 4.739 4.470 0.000 0.000 0.298 22 S C 0.480 175.051 174.600 -0.047 0.000 1.111 22 S CA -0.854 57.268 58.200 -0.131 0.000 1.027 22 S CB 1.785 64.969 63.200 -0.026 0.000 1.064 22 S HN 0.810 nan 8.310 nan 0.000 0.525 23 Q N 0.489 120.242 119.800 -0.077 0.000 2.135 23 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 23 Q C 0.465 176.512 176.000 0.077 0.000 0.981 23 Q CA 1.168 56.983 55.803 0.021 0.000 0.856 23 Q CB -0.020 28.712 28.738 -0.009 0.000 0.902 23 Q HN 0.734 nan 8.270 nan 0.000 0.425 24 A N -0.667 122.186 122.820 0.056 0.000 2.608 24 A HA 0.576 4.896 4.320 0.000 0.000 0.292 24 A C -1.615 176.013 177.584 0.074 0.000 1.066 24 A CA -0.675 51.409 52.037 0.078 0.000 0.676 24 A CB 1.721 20.751 19.000 0.050 0.000 1.277 24 A HN -0.052 nan 8.150 nan 0.000 0.413 25 V N 1.857 121.840 119.914 0.115 0.000 2.525 25 V HA 0.450 4.570 4.120 0.000 0.000 0.299 25 V C -0.500 175.674 176.094 0.134 0.000 1.034 25 V CA -0.396 61.972 62.300 0.112 0.000 0.863 25 V CB 1.592 33.487 31.823 0.120 0.000 0.999 25 V HN 0.820 nan 8.190 nan 0.000 0.423 26 L N 5.662 126.932 121.223 0.079 0.000 2.275 26 L HA 0.744 5.084 4.340 0.000 0.000 0.288 26 L C -0.855 176.060 176.870 0.076 0.000 1.046 26 L CA -0.322 54.554 54.840 0.060 0.000 0.805 26 L CB 1.593 43.666 42.059 0.024 0.000 1.193 26 L HN 0.537 nan 8.230 nan 0.000 0.426 27 V N 5.607 125.579 119.914 0.096 0.000 2.524 27 V HA 0.374 4.494 4.120 0.000 0.000 0.297 27 V C 0.083 176.219 176.094 0.069 0.000 1.035 27 V CA 0.018 62.376 62.300 0.096 0.000 0.867 27 V CB 1.302 33.215 31.823 0.150 0.000 1.004 27 V HN 1.066 nan 8.190 nan 0.000 0.426 28 D N 4.652 125.079 120.400 0.044 0.000 4.529 28 D HA -0.245 4.395 4.640 0.000 0.000 0.151 28 D C 1.090 177.399 176.300 0.016 0.000 0.685 28 D CA 2.330 56.347 54.000 0.029 0.000 1.198 28 D CB -0.476 40.344 40.800 0.035 0.000 0.658 28 D HN 0.732 nan 8.370 nan 0.000 0.542 29 R N -0.708 119.797 120.500 0.007 0.000 2.549 29 R HA 0.290 4.630 4.340 0.000 0.000 0.361 29 R C -0.374 175.903 176.300 -0.037 0.000 0.969 29 R CA 0.167 56.260 56.100 -0.011 0.000 1.158 29 R CB 1.188 31.482 30.300 -0.011 0.000 1.456 29 R HN 0.124 nan 8.270 nan 0.000 0.540 30 T N 1.714 116.238 114.554 -0.049 0.000 2.799 30 T HA 0.466 4.816 4.350 0.000 0.000 0.286 30 T C 0.036 174.628 174.700 -0.181 0.000 0.973 30 T CA -0.146 61.862 62.100 -0.153 0.000 1.035 30 T CB 1.613 70.353 68.868 -0.214 0.000 0.932 30 T HN 0.018 nan 8.240 nan 0.000 0.469 31 I N 3.517 123.948 120.570 -0.231 0.000 2.355 31 I HA 0.313 4.483 4.170 0.000 0.000 0.288 31 I C -0.925 175.061 176.117 -0.217 0.000 0.999 31 I CA -0.893 60.323 61.300 -0.139 0.000 1.163 31 I CB 0.938 38.894 38.000 -0.074 0.000 1.316 31 I HN 0.607 nan 8.210 nan 0.000 0.454 32 Y N 6.724 127.040 120.300 0.026 0.000 2.367 32 Y HA 0.483 5.033 4.550 0.000 0.000 0.342 32 Y C 0.237 176.161 175.900 0.040 0.000 0.979 32 Y CA -0.447 57.675 58.100 0.036 0.000 1.161 32 Y CB 0.907 39.389 38.460 0.037 0.000 1.155 32 Y HN 0.369 nan 8.280 nan 0.000 0.503 33 I N 2.718 123.382 120.570 0.156 0.000 2.359 33 I HA 0.237 4.407 4.170 0.000 0.000 0.294 33 I C 0.151 176.348 176.117 0.134 0.000 0.987 33 I CA -0.553 60.818 61.300 0.119 0.000 1.225 33 I CB 1.350 39.392 38.000 0.070 0.000 1.366 33 I HN 0.535 nan 8.210 nan 0.000 0.466 34 S N 3.664 119.451 115.700 0.146 0.000 2.568 34 S HA 0.163 4.633 4.470 0.000 0.000 0.282 34 S C 0.633 175.294 174.600 0.102 0.000 1.338 34 S CA -0.536 57.752 58.200 0.146 0.000 1.045 34 S CB 0.873 64.236 63.200 0.271 0.000 0.873 34 S HN 0.825 nan 8.310 nan 0.000 0.516 35 G N 2.170 111.001 108.800 0.053 0.000 2.305 35 G HA2 0.212 4.172 3.960 0.000 0.000 0.243 35 G HA3 0.212 4.172 3.960 0.000 0.000 0.243 35 G C -0.427 174.501 174.900 0.047 0.000 1.288 35 G CA -0.334 44.788 45.100 0.036 0.000 0.901 35 G HN 0.511 nan 8.290 nan 0.000 0.516 36 Q N 1.194 121.025 119.800 0.053 0.000 2.312 36 Q HA 0.463 4.803 4.340 0.000 0.000 0.263 36 Q C 0.056 176.079 176.000 0.037 0.000 0.995 36 Q CA -0.455 55.382 55.803 0.056 0.000 0.853 36 Q CB 2.452 31.227 28.738 0.061 0.000 1.300 36 Q HN 0.460 nan 8.270 nan 0.000 0.448 37 L N -0.435 120.810 121.223 0.036 0.000 2.376 37 L HA 0.563 4.903 4.340 0.000 0.000 0.267 37 L C 1.219 178.106 176.870 0.027 0.000 1.035 37 L CA -0.949 53.906 54.840 0.025 0.000 0.800 37 L CB 0.829 42.901 42.059 0.023 0.000 1.290 37 L HN 0.758 nan 8.230 nan 0.000 0.462 38 G N 1.367 110.180 108.800 0.021 0.000 3.401 38 G HA2 0.277 4.237 3.960 0.000 0.000 0.251 38 G HA3 0.277 4.237 3.960 0.000 0.000 0.251 38 G C 0.052 174.967 174.900 0.025 0.000 0.960 38 G CA -0.291 44.822 45.100 0.022 0.000 1.900 38 G HN 0.317 nan 8.290 nan 0.000 0.645 39 M N 0.642 120.260 119.600 0.030 0.000 2.277 39 M HA 0.199 4.679 4.480 0.000 0.000 0.350 39 M C -0.128 176.190 176.300 0.030 0.000 1.180 39 M CA -0.614 54.704 55.300 0.031 0.000 1.103 39 M CB 1.546 34.168 32.600 0.037 0.000 1.577 39 M HN 0.133 nan 8.290 nan 0.000 0.459 40 D N 3.517 123.932 120.400 0.026 0.000 2.351 40 D HA 0.137 4.777 4.640 0.000 0.000 0.251 40 D C -2.002 174.312 176.300 0.024 0.000 1.137 40 D CA -1.528 52.486 54.000 0.024 0.000 0.879 40 D CB 1.711 42.523 40.800 0.021 0.000 1.181 40 D HN 0.246 nan 8.370 nan 0.000 0.448 41 P HA -0.096 nan 4.420 nan 0.000 0.216 41 P C 0.797 178.105 177.300 0.015 0.000 1.150 41 P CA 1.280 64.391 63.100 0.019 0.000 0.837 41 P CB 0.238 31.948 31.700 0.018 0.000 0.786 42 A N -0.376 122.452 122.820 0.014 0.000 1.930 42 A HA -0.084 4.236 4.320 0.000 0.000 0.215 42 A C 2.234 179.825 177.584 0.011 0.000 1.176 42 A CA 1.889 53.933 52.037 0.011 0.000 0.632 42 A CB -1.191 17.815 19.000 0.010 0.000 0.819 42 A HN 0.319 nan 8.150 nan 0.000 0.445 43 S N -2.598 113.110 115.700 0.014 0.000 2.492 43 S HA 0.380 4.850 4.470 0.000 0.000 0.218 43 S C 1.597 176.208 174.600 0.017 0.000 1.016 43 S CA 1.166 59.375 58.200 0.014 0.000 0.916 43 S CB -0.067 63.142 63.200 0.014 0.000 0.791 43 S HN 1.822 nan 8.310 nan 0.000 0.513 44 G N 1.727 110.539 108.800 0.021 0.000 2.184 44 G HA2 -0.318 3.642 3.960 0.000 0.000 0.264 44 G HA3 -0.318 3.642 3.960 0.000 0.000 0.264 44 G C -0.041 174.876 174.900 0.027 0.000 0.975 44 G CA 0.509 45.625 45.100 0.026 0.000 0.642 44 G HN 0.926 nan 8.290 nan 0.000 0.536 45 Q N 0.137 119.951 119.800 0.022 0.000 2.205 45 Q HA 0.768 5.109 4.340 0.000 0.000 0.249 45 Q C 0.397 176.410 176.000 0.021 0.000 0.948 45 Q CA -1.138 54.678 55.803 0.021 0.000 0.895 45 Q CB 1.509 30.257 28.738 0.017 0.000 1.249 45 Q HN 0.312 nan 8.270 nan 0.000 0.458 46 L N 1.307 122.541 121.223 0.019 0.000 2.483 46 L HA 0.108 4.448 4.340 0.000 0.000 0.276 46 L C -0.003 176.877 176.870 0.017 0.000 1.213 46 L CA -0.513 54.338 54.840 0.019 0.000 0.843 46 L CB 0.611 42.680 42.059 0.016 0.000 1.107 46 L HN 0.489 nan 8.230 nan 0.000 0.487 47 V N 4.206 124.131 119.914 0.018 0.000 2.583 47 V HA 0.178 4.298 4.120 0.000 0.000 0.287 47 V C -1.512 174.591 176.094 0.015 0.000 1.051 47 V CA -1.165 61.146 62.300 0.018 0.000 1.010 47 V CB 1.051 32.886 31.823 0.020 0.000 0.988 47 V HN 0.696 nan 8.190 nan 0.000 0.478 48 P HA 0.364 nan 4.420 nan 0.000 0.274 48 P C 0.522 177.830 177.300 0.012 0.000 1.237 48 P CA 0.520 63.627 63.100 0.012 0.000 0.793 48 P CB 1.391 33.098 31.700 0.011 0.000 0.977 49 G N -0.786 108.020 108.800 0.011 0.000 2.336 49 G HA2 0.228 4.188 3.960 0.000 0.000 0.194 49 G HA3 0.228 4.188 3.960 0.000 0.000 0.194 49 G C 0.387 175.293 174.900 0.010 0.000 0.999 49 G CA 0.297 45.403 45.100 0.011 0.000 0.669 49 G HN 1.076 nan 8.290 nan 0.000 0.482 50 G N -1.773 107.033 108.800 0.010 0.000 2.631 50 G HA2 0.172 4.132 3.960 0.000 0.000 0.504 50 G HA3 0.172 4.132 3.960 0.000 0.000 0.504 50 G C 0.909 175.815 174.900 0.009 0.000 1.306 50 G CA 0.746 45.852 45.100 0.009 0.000 0.897 50 G HN 1.587 nan 8.290 nan 0.000 0.520 51 V N 0.102 120.020 119.914 0.008 0.000 2.317 51 V HA -0.217 3.903 4.120 0.000 0.000 0.251 51 V C 3.015 179.112 176.094 0.005 0.000 1.065 51 V CA 3.504 65.807 62.300 0.006 0.000 1.049 51 V CB -0.638 31.188 31.823 0.004 0.000 0.651 51 V HN 1.128 nan 8.190 nan 0.000 0.450 52 V N -0.066 119.852 119.914 0.006 0.000 2.307 52 V HA -0.165 3.955 4.120 0.000 0.000 0.245 52 V C 2.641 178.745 176.094 0.017 0.000 1.045 52 V CA 2.189 64.494 62.300 0.009 0.000 1.024 52 V CB -0.739 31.089 31.823 0.009 0.000 0.651 52 V HN 0.571 nan 8.190 nan 0.000 0.449 53 E N 0.108 120.318 120.200 0.017 0.000 2.072 53 E HA -0.208 4.142 4.350 0.000 0.000 0.191 53 E C 2.206 178.818 176.600 0.021 0.000 0.985 53 E CA 1.155 57.568 56.400 0.021 0.000 0.801 53 E CB -0.233 29.478 29.700 0.018 0.000 0.750 53 E HN 0.690 nan 8.360 nan 0.000 0.452 54 E N 0.710 120.920 120.200 0.016 0.000 2.110 54 E HA -0.146 4.204 4.350 0.000 0.000 0.193 54 E C 2.024 178.631 176.600 0.010 0.000 0.988 54 E CA 0.994 57.402 56.400 0.014 0.000 0.804 54 E CB -0.085 29.622 29.700 0.011 0.000 0.745 54 E HN 0.198 nan 8.360 nan 0.000 0.458 55 A N 1.790 124.614 122.820 0.007 0.000 1.877 55 A HA -0.239 4.081 4.320 0.000 0.000 0.216 55 A C 1.949 179.518 177.584 -0.025 0.000 1.186 55 A CA 1.551 53.585 52.037 -0.004 0.000 0.620 55 A CB -0.314 18.687 19.000 0.002 0.000 0.822 55 A HN 0.056 nan 8.150 nan 0.000 0.443 56 K N -0.978 119.427 120.400 0.009 0.000 2.009 56 K HA -0.253 4.067 4.320 0.000 0.000 0.210 56 K C 2.387 179.003 176.600 0.027 0.000 1.049 56 K CA 1.786 58.097 56.287 0.040 0.000 0.929 56 K CB -0.211 32.341 32.500 0.087 0.000 0.714 56 K HN 0.473 nan 8.250 nan 0.000 0.440 57 Q N 0.982 120.801 119.800 0.031 0.000 2.084 57 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 57 Q C 1.906 177.920 176.000 0.024 0.000 0.978 57 Q CA 1.979 57.803 55.803 0.036 0.000 0.844 57 Q CB -0.371 28.387 28.738 0.032 0.000 0.898 57 Q HN 0.325 nan 8.270 nan 0.000 0.426 58 A N 0.112 122.937 122.820 0.007 0.000 1.883 58 A HA -0.161 4.159 4.320 0.000 0.000 0.217 58 A C 2.139 179.723 177.584 0.001 0.000 1.186 58 A CA 1.624 53.667 52.037 0.011 0.000 0.624 58 A CB -0.835 18.170 19.000 0.010 0.000 0.822 58 A HN 0.457 nan 8.150 nan 0.000 0.444 59 L N -0.198 120.972 121.223 -0.087 0.000 2.093 59 L HA -0.140 4.200 4.340 0.000 0.000 0.208 59 L C 3.008 179.903 176.870 0.043 0.000 1.085 59 L CA 1.719 56.451 54.840 -0.180 0.000 0.755 59 L CB -0.843 40.705 42.059 -0.852 0.000 0.904 59 L HN 0.676 nan 8.230 nan 0.000 0.435 60 T N -3.654 110.942 114.554 0.070 0.000 2.867 60 T HA -0.156 4.194 4.350 0.000 0.000 0.268 60 T C 1.518 176.290 174.700 0.120 0.000 1.057 60 T CA 1.556 63.767 62.100 0.184 0.000 1.136 60 T CB -0.579 68.380 68.868 0.152 0.000 0.874 60 T HN 0.373 nan 8.240 nan 0.000 0.466 61 N N 0.942 119.687 118.700 0.075 0.000 2.120 61 N HA 0.045 4.785 4.740 0.000 0.000 0.188 61 N C 1.868 177.401 175.510 0.038 0.000 1.024 61 N CA 1.369 54.450 53.050 0.051 0.000 0.852 61 N CB -0.320 38.195 38.487 0.046 0.000 1.003 61 N HN 0.372 nan 8.380 nan 0.000 0.424 62 I N 0.649 121.250 120.570 0.052 0.000 2.315 62 I HA -0.148 4.022 4.170 0.000 0.000 0.248 62 I C 2.520 178.559 176.117 -0.131 0.000 1.117 62 I CA 0.814 62.117 61.300 0.005 0.000 1.404 62 I CB -0.545 37.501 38.000 0.077 0.000 1.071 62 I HN 0.223 nan 8.210 nan 0.000 0.419 63 G N 0.520 109.283 108.800 -0.061 0.000 2.421 63 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 63 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 63 G C 1.536 176.353 174.900 -0.139 0.000 1.171 63 G CA 0.512 45.483 45.100 -0.216 0.000 0.775 63 G HN 0.265 nan 8.290 nan 0.000 0.543 64 E N 0.491 120.668 120.200 -0.038 0.000 2.110 64 E HA -0.048 4.303 4.350 0.000 0.000 0.193 64 E C 2.592 179.159 176.600 -0.055 0.000 0.988 64 E CA 0.414 56.794 56.400 -0.032 0.000 0.804 64 E CB -0.245 29.454 29.700 -0.002 0.000 0.745 64 E HN 0.530 nan 8.360 nan 0.000 0.458 65 I N 0.762 121.296 120.570 -0.059 0.000 2.226 65 I HA -0.270 3.900 4.170 0.000 0.000 0.245 65 I C 2.429 178.494 176.117 -0.086 0.000 1.100 65 I CA 0.826 62.093 61.300 -0.055 0.000 1.374 65 I CB -0.245 37.735 38.000 -0.033 0.000 1.057 65 I HN 0.054 nan 8.210 nan 0.000 0.413 66 L N 0.573 121.704 121.223 -0.152 0.000 2.017 66 L HA -0.252 4.088 4.340 0.000 0.000 0.208 66 L C 2.655 179.445 176.870 -0.133 0.000 1.073 66 L CA 1.509 56.242 54.840 -0.179 0.000 0.745 66 L CB -0.631 41.228 42.059 -0.334 0.000 0.894 66 L HN 0.219 nan 8.230 nan 0.000 0.432 67 K N 0.489 120.812 120.400 -0.127 0.000 2.074 67 K HA -0.228 4.092 4.320 0.000 0.000 0.209 67 K C 2.046 178.611 176.600 -0.058 0.000 1.048 67 K CA 1.552 57.789 56.287 -0.083 0.000 0.926 67 K CB -0.132 32.330 32.500 -0.063 0.000 0.713 67 K HN 0.292 nan 8.250 nan 0.000 0.444 68 A N 0.427 123.216 122.820 -0.052 0.000 2.070 68 A HA -0.012 4.308 4.320 0.000 0.000 0.220 68 A C 1.923 179.486 177.584 -0.036 0.000 1.159 68 A CA 1.576 53.591 52.037 -0.037 0.000 0.656 68 A CB -0.375 18.606 19.000 -0.031 0.000 0.800 68 A HN 0.445 nan 8.150 nan 0.000 0.453 69 A N -1.618 121.175 122.820 -0.045 0.000 2.379 69 A HA 0.460 4.780 4.320 0.000 0.000 0.236 69 A C 1.530 179.089 177.584 -0.042 0.000 1.272 69 A CA 0.864 52.877 52.037 -0.039 0.000 0.886 69 A CB -0.970 18.005 19.000 -0.042 0.000 0.962 69 A HN 1.779 nan 8.150 nan 0.000 0.504 70 G N -1.379 107.395 108.800 -0.044 0.000 2.198 70 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 70 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 70 G C 0.196 175.066 174.900 -0.050 0.000 1.025 70 G CA 0.384 45.459 45.100 -0.041 0.000 0.769 70 G HN 0.678 nan 8.290 nan 0.000 0.507 71 C N -0.456 118.802 119.300 -0.071 0.000 2.871 71 C HA 0.953 5.413 4.460 0.000 0.000 0.351 71 C C 0.119 175.037 174.990 -0.121 0.000 1.338 71 C CA 0.072 59.039 59.018 -0.085 0.000 1.686 71 C CB 1.906 29.590 27.740 -0.093 0.000 2.135 71 C HN 0.797 nan 8.230 nan 0.000 0.476 72 D N -1.647 118.674 120.400 -0.132 0.000 2.744 72 D HA 0.394 5.034 4.640 0.000 0.000 0.304 72 D C 0.023 176.191 176.300 -0.220 0.000 1.179 72 D CA -0.724 53.171 54.000 -0.176 0.000 1.024 72 D CB -0.034 40.729 40.800 -0.062 0.000 1.453 72 D HN 0.241 nan 8.370 nan 0.000 0.529 73 F N -0.150 119.732 119.950 -0.114 0.000 2.307 73 F HA -0.058 4.469 4.527 0.000 0.000 0.301 73 F C 2.513 178.268 175.800 -0.075 0.000 1.076 73 F CA 1.684 59.573 58.000 -0.184 0.000 1.383 73 F CB -0.554 38.166 39.000 -0.467 0.000 1.055 73 F HN 0.551 nan 8.300 nan 0.000 0.526 74 T N -3.397 111.208 114.554 0.085 0.000 3.113 74 T HA -0.107 4.243 4.350 0.000 0.000 0.263 74 T C 1.326 176.069 174.700 0.072 0.000 1.143 74 T CA 1.253 63.402 62.100 0.082 0.000 1.090 74 T CB -0.572 68.313 68.868 0.028 0.000 0.922 74 T HN 0.205 nan 8.240 nan 0.000 0.521 75 N N 0.544 119.268 118.700 0.041 0.000 2.353 75 N HA 0.186 4.926 4.740 0.000 0.000 0.185 75 N C -0.277 175.263 175.510 0.050 0.000 1.098 75 N CA -0.041 53.021 53.050 0.020 0.000 0.872 75 N CB 0.269 38.740 38.487 -0.027 0.000 0.970 75 N HN 0.270 nan 8.380 nan 0.000 0.467 76 V N 1.825 121.817 119.914 0.129 0.000 2.479 76 V HA 0.026 4.146 4.120 0.000 0.000 0.281 76 V C 1.359 177.550 176.094 0.162 0.000 1.031 76 V CA -0.059 62.348 62.300 0.179 0.000 1.038 76 V CB 1.141 33.194 31.823 0.385 0.000 0.981 76 V HN 0.150 nan 8.190 nan 0.000 0.478 77 V N 1.585 121.555 119.914 0.093 0.000 3.635 77 V HA 0.485 4.605 4.120 0.000 0.000 0.266 77 V C 0.316 176.452 176.094 0.070 0.000 1.316 77 V CA 0.299 62.642 62.300 0.072 0.000 1.060 77 V CB 0.167 32.010 31.823 0.033 0.000 0.820 77 V HN 0.707 nan 8.190 nan 0.000 0.447 78 K N 0.911 121.357 120.400 0.077 0.000 2.543 78 K HA 0.813 5.133 4.320 0.000 0.000 0.255 78 K C -1.224 175.436 176.600 0.101 0.000 0.934 78 K CA 0.386 56.719 56.287 0.076 0.000 0.810 78 K CB 2.035 34.572 32.500 0.061 0.000 1.315 78 K HN 0.489 nan 8.250 nan 0.000 0.433 79 A N 1.916 124.798 122.820 0.103 0.000 2.498 79 A HA 0.817 5.137 4.320 0.000 0.000 0.298 79 A C -1.270 176.360 177.584 0.076 0.000 1.075 79 A CA -0.691 51.424 52.037 0.129 0.000 0.714 79 A CB 1.929 21.064 19.000 0.226 0.000 1.299 79 A HN 0.580 nan 8.150 nan 0.000 0.407 80 T N 1.261 115.852 114.554 0.061 0.000 2.881 80 T HA 0.509 4.859 4.350 0.000 0.000 0.291 80 T C -0.979 173.687 174.700 -0.056 0.000 0.990 80 T CA -0.292 61.805 62.100 -0.005 0.000 0.976 80 T CB 1.237 70.115 68.868 0.015 0.000 0.970 80 T HN 0.560 nan 8.240 nan 0.000 0.438 81 V N 5.391 125.225 119.914 -0.133 0.000 2.328 81 V HA 0.408 4.528 4.120 0.000 0.000 0.278 81 V C -0.133 175.805 176.094 -0.259 0.000 1.021 81 V CA -0.749 61.468 62.300 -0.139 0.000 0.838 81 V CB 0.787 32.537 31.823 -0.122 0.000 0.999 81 V HN 0.725 nan 8.190 nan 0.000 0.447 82 L N 6.634 127.728 121.223 -0.216 0.000 2.264 82 L HA 0.561 4.901 4.340 0.000 0.000 0.289 82 L C -0.461 176.334 176.870 -0.125 0.000 1.044 82 L CA -0.209 54.480 54.840 -0.252 0.000 0.807 82 L CB 1.019 42.977 42.059 -0.168 0.000 1.192 82 L HN 0.425 nan 8.230 nan 0.000 0.425 83 L N 2.340 123.501 121.223 -0.104 0.000 2.334 83 L HA 0.528 4.868 4.340 0.000 0.000 0.276 83 L C 1.013 177.878 176.870 -0.007 0.000 1.014 83 L CA -0.315 54.508 54.840 -0.030 0.000 0.815 83 L CB 1.906 43.970 42.059 0.008 0.000 1.268 83 L HN 0.713 nan 8.230 nan 0.000 0.428 84 A N 0.742 123.564 122.820 0.003 0.000 2.123 84 A HA 0.014 4.334 4.320 0.000 0.000 0.214 84 A C 0.342 177.936 177.584 0.017 0.000 1.152 84 A CA 0.856 52.899 52.037 0.010 0.000 0.728 84 A CB -0.106 18.898 19.000 0.008 0.000 0.814 84 A HN 0.723 nan 8.150 nan 0.000 0.464 85 D N -1.321 119.092 120.400 0.021 0.000 2.763 85 D HA 0.237 4.877 4.640 0.000 0.000 0.235 85 D C 0.252 176.576 176.300 0.040 0.000 1.334 85 D CA -0.594 53.422 54.000 0.027 0.000 0.950 85 D CB 1.071 41.886 40.800 0.024 0.000 1.433 85 D HN -0.064 nan 8.370 nan 0.000 0.580 86 I N 3.855 124.448 120.570 0.038 0.000 2.530 86 I HA -0.157 4.013 4.170 0.000 0.000 0.257 86 I C 1.298 177.459 176.117 0.075 0.000 1.179 86 I CA 1.239 62.567 61.300 0.047 0.000 1.440 86 I CB -0.123 37.885 38.000 0.013 0.000 1.087 86 I HN 0.354 nan 8.210 nan 0.000 0.440 87 N N 0.534 119.268 118.700 0.057 0.000 2.550 87 N HA -0.096 4.644 4.740 0.000 0.000 0.186 87 N C 0.780 176.335 175.510 0.075 0.000 1.110 87 N CA 0.778 53.866 53.050 0.063 0.000 0.912 87 N CB -0.223 38.286 38.487 0.038 0.000 0.968 87 N HN 0.461 nan 8.380 nan 0.000 0.448 88 D N -0.263 120.182 120.400 0.076 0.000 2.340 88 D HA -0.013 4.627 4.640 0.000 0.000 0.220 88 D C 1.412 177.748 176.300 0.060 0.000 1.039 88 D CA -0.205 53.825 54.000 0.051 0.000 0.866 88 D CB -0.113 40.705 40.800 0.030 0.000 0.913 88 D HN 0.146 nan 8.370 nan 0.000 0.523 89 F N 1.850 121.780 119.950 -0.034 0.000 2.091 89 F HA -0.283 4.244 4.527 0.000 0.000 0.299 89 F C 2.431 178.204 175.800 -0.046 0.000 1.103 89 F CA 1.469 59.438 58.000 -0.051 0.000 1.228 89 F CB -0.318 38.649 39.000 -0.054 0.000 0.984 89 F HN -0.128 nan 8.300 nan 0.000 0.477 90 S N -0.076 115.583 115.700 -0.069 0.000 2.353 90 S HA -0.222 4.248 4.470 0.000 0.000 0.222 90 S C 2.317 176.806 174.600 -0.185 0.000 1.035 90 S CA 1.509 59.615 58.200 -0.156 0.000 1.025 90 S CB -0.964 62.236 63.200 0.001 0.000 0.902 90 S HN 0.566 nan 8.310 nan 0.000 0.440 91 A N 0.596 123.356 122.820 -0.100 0.000 1.902 91 A HA -0.030 4.290 4.320 0.000 0.000 0.217 91 A C 2.332 179.859 177.584 -0.095 0.000 1.181 91 A CA 1.844 53.838 52.037 -0.072 0.000 0.623 91 A CB -0.997 17.984 19.000 -0.032 0.000 0.818 91 A HN 0.458 nan 8.150 nan 0.000 0.443 92 V N 0.665 120.499 119.914 -0.135 0.000 2.427 92 V HA -0.237 3.883 4.120 0.000 0.000 0.248 92 V C 2.381 178.376 176.094 -0.166 0.000 1.051 92 V CA 2.246 64.472 62.300 -0.123 0.000 1.048 92 V CB -1.091 30.659 31.823 -0.122 0.000 0.666 92 V HN 0.757 nan 8.190 nan 0.000 0.456 93 N N 0.381 118.852 118.700 -0.380 0.000 2.223 93 N HA -0.179 4.562 4.740 0.000 0.000 0.185 93 N C 1.472 176.910 175.510 -0.119 0.000 1.016 93 N CA 1.411 54.226 53.050 -0.392 0.000 0.863 93 N CB -0.166 37.864 38.487 -0.761 0.000 0.983 93 N HN 0.400 nan 8.380 nan 0.000 0.429 94 D N -0.774 119.565 120.400 -0.102 0.000 2.178 94 D HA -0.073 4.567 4.640 0.000 0.000 0.202 94 D C 1.833 178.159 176.300 0.043 0.000 0.974 94 D CA 0.623 54.608 54.000 -0.025 0.000 0.841 94 D CB -0.049 40.731 40.800 -0.032 0.000 0.953 94 D HN 0.131 nan 8.370 nan 0.000 0.478 95 V N 0.207 120.158 119.914 0.061 0.000 2.488 95 V HA -0.202 3.918 4.120 0.000 0.000 0.246 95 V C 2.091 178.325 176.094 0.233 0.000 1.046 95 V CA 0.939 63.318 62.300 0.131 0.000 1.053 95 V CB -0.566 31.316 31.823 0.098 0.000 0.679 95 V HN 0.156 nan 8.190 nan 0.000 0.458 96 Y N 2.415 122.741 120.300 0.043 0.000 2.128 96 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 96 Y C 2.615 178.666 175.900 0.253 0.000 1.154 96 Y CA 2.486 60.645 58.100 0.097 0.000 1.149 96 Y CB -0.208 38.238 38.460 -0.024 0.000 0.976 96 Y HN 0.358 nan 8.280 nan 0.000 0.505 97 K N -0.160 120.438 120.400 0.329 0.000 2.281 97 K HA -0.223 4.097 4.320 0.000 0.000 0.203 97 K C 1.645 178.364 176.600 0.197 0.000 1.046 97 K CA 1.935 58.376 56.287 0.257 0.000 0.938 97 K CB -0.434 32.142 32.500 0.127 0.000 0.737 97 K HN 0.467 nan 8.250 nan 0.000 0.458 98 Q N -0.440 119.442 119.800 0.136 0.000 2.436 98 Q HA -0.066 4.274 4.340 0.000 0.000 0.209 98 Q C 0.677 176.517 176.000 -0.267 0.000 0.965 98 Q CA 0.892 56.669 55.803 -0.044 0.000 0.910 98 Q CB 0.058 28.735 28.738 -0.101 0.000 0.980 98 Q HN 0.490 nan 8.270 nan 0.000 0.491 99 Y N -1.718 118.393 120.300 -0.315 0.000 2.458 99 Y HA 0.153 4.703 4.550 0.000 0.000 0.254 99 Y C -0.083 175.276 175.900 -0.902 0.000 1.120 99 Y CA -0.111 57.509 58.100 -0.800 0.000 1.282 99 Y CB 0.740 38.353 38.460 -1.412 0.000 1.109 99 Y HN -0.092 nan 8.280 nan 0.000 0.526 100 F N -0.124 119.784 119.950 -0.070 0.000 2.540 100 F HA 0.398 4.925 4.527 0.000 0.000 0.317 100 F C 0.711 176.584 175.800 0.121 0.000 1.104 100 F CA -1.098 56.930 58.000 0.046 0.000 0.913 100 F CB 1.842 40.971 39.000 0.215 0.000 1.170 100 F HN -0.260 nan 8.300 nan 0.000 0.450 101 Q N 0.518 120.373 119.800 0.091 0.000 2.471 101 Q HA 0.261 4.601 4.340 0.000 0.000 0.241 101 Q C 0.339 176.165 176.000 -0.289 0.000 0.886 101 Q CA 0.352 56.163 55.803 0.013 0.000 0.953 101 Q CB 1.024 29.746 28.738 -0.026 0.000 1.108 101 Q HN 0.552 nan 8.270 nan 0.000 0.575 102 S N -0.816 114.558 115.700 -0.543 0.000 2.638 102 S HA 0.405 4.875 4.470 0.000 0.000 0.274 102 S C -0.925 173.258 174.600 -0.695 0.000 1.157 102 S CA -0.108 57.666 58.200 -0.710 0.000 0.826 102 S CB 1.181 64.217 63.200 -0.274 0.000 1.139 102 S HN 0.155 nan 8.310 nan 0.000 0.474 103 S N 1.064 116.469 115.700 -0.492 0.000 3.447 103 S HA -0.162 4.308 4.470 0.000 0.000 0.371 103 S C -0.110 174.399 174.600 -0.151 0.000 0.951 103 S CA 0.782 58.860 58.200 -0.204 0.000 1.269 103 S CB -2.044 61.100 63.200 -0.094 0.000 0.919 103 S HN 0.535 nan 8.310 nan 0.000 0.516 104 F N 0.980 120.974 119.950 0.074 0.000 2.553 104 F HA 0.312 4.839 4.527 0.000 0.000 0.356 104 F C -0.790 175.011 175.800 0.000 0.000 1.142 104 F CA -1.749 56.269 58.000 0.030 0.000 1.322 104 F CB -0.428 38.569 39.000 -0.005 0.000 1.126 104 F HN 0.095 nan 8.300 nan 0.000 0.599 105 P HA 0.247 nan 4.420 nan 0.000 0.272 105 P C -0.830 176.516 177.300 0.077 0.000 1.240 105 P CA -0.496 62.656 63.100 0.086 0.000 0.791 105 P CB 0.520 32.255 31.700 0.058 0.000 0.978 106 A N 1.953 124.813 122.820 0.068 0.000 2.406 106 A HA 0.463 4.784 4.320 0.000 0.000 0.243 106 A C 0.307 177.915 177.584 0.040 0.000 1.082 106 A CA 0.263 52.331 52.037 0.053 0.000 0.786 106 A CB -0.058 18.972 19.000 0.049 0.000 1.029 106 A HN 0.609 nan 8.150 nan 0.000 0.495 107 R N -0.810 119.703 120.500 0.022 0.000 2.764 107 R HA 0.649 4.989 4.340 0.000 0.000 0.270 107 R C -1.630 174.678 176.300 0.014 0.000 1.014 107 R CA -0.153 55.949 56.100 0.003 0.000 0.904 107 R CB 2.047 32.309 30.300 -0.064 0.000 1.236 107 R HN 1.240 nan 8.270 nan 0.000 0.466 108 A N 1.111 123.944 122.820 0.020 0.000 2.459 108 A HA 0.820 5.140 4.320 0.000 0.000 0.296 108 A C -1.784 175.810 177.584 0.017 0.000 1.039 108 A CA -0.260 51.823 52.037 0.077 0.000 0.698 108 A CB 1.941 21.043 19.000 0.170 0.000 1.261 108 A HN 0.788 nan 8.150 nan 0.000 0.405 109 A N 1.604 124.447 122.820 0.039 0.000 2.427 109 A HA 0.925 5.246 4.320 0.000 0.000 0.298 109 A C -1.044 176.539 177.584 -0.001 0.000 1.036 109 A CA -0.443 51.544 52.037 -0.084 0.000 0.701 109 A CB 0.803 19.826 19.000 0.038 0.000 1.250 109 A HN 2.107 nan 8.150 nan 0.000 0.412 110 Y N -1.153 119.124 120.300 -0.038 0.000 2.741 110 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 110 Y C -0.799 175.089 175.900 -0.020 0.000 1.226 110 Y CA -0.960 57.108 58.100 -0.054 0.000 1.072 110 Y CB 0.882 39.308 38.460 -0.056 0.000 1.331 110 Y HN 0.665 nan 8.280 nan 0.000 0.453 111 Q N 2.272 122.181 119.800 0.181 0.000 2.256 111 Q HA 0.657 4.997 4.340 0.000 0.000 0.254 111 Q C -0.716 175.381 176.000 0.161 0.000 0.916 111 Q CA -0.888 54.978 55.803 0.105 0.000 0.932 111 Q CB 1.715 30.491 28.738 0.064 0.000 1.207 111 Q HN 0.788 nan 8.270 nan 0.000 0.426 112 V N 0.195 120.170 119.914 0.101 0.000 3.193 112 V HA 0.701 4.821 4.120 0.000 0.000 0.320 112 V C 0.667 176.793 176.094 0.054 0.000 1.112 112 V CA 0.133 62.494 62.300 0.102 0.000 1.026 112 V CB 0.935 32.809 31.823 0.086 0.000 1.128 112 V HN 0.910 nan 8.190 nan 0.000 0.452 113 A N 0.717 123.562 122.820 0.042 0.000 1.929 113 A HA 0.706 5.026 4.320 0.000 0.000 0.216 113 A C 1.204 178.799 177.584 0.018 0.000 1.176 113 A CA 1.343 53.395 52.037 0.026 0.000 0.628 113 A CB -0.488 18.524 19.000 0.020 0.000 0.816 113 A HN 2.321 nan 8.150 nan 0.000 0.444 114 A N -1.904 120.926 122.820 0.017 0.000 2.590 114 A HA 0.610 4.930 4.320 0.000 0.000 0.294 114 A C -1.222 176.365 177.584 0.006 0.000 1.046 114 A CA -0.572 51.470 52.037 0.010 0.000 0.684 114 A CB 0.336 19.341 19.000 0.007 0.000 1.279 114 A HN 0.292 nan 8.150 nan 0.000 0.415 115 L N 0.852 122.076 121.223 0.001 0.000 2.303 115 L HA 0.609 4.949 4.340 0.000 0.000 0.266 115 L C -2.281 174.586 176.870 -0.005 0.000 1.011 115 L CA -2.354 52.483 54.840 -0.005 0.000 0.818 115 L CB 1.995 44.050 42.059 -0.007 0.000 1.326 115 L HN 0.469 nan 8.230 nan 0.000 0.435 116 P HA 0.067 nan 4.420 nan 0.000 0.267 116 P C -0.420 176.881 177.300 0.001 0.000 1.200 116 P CA -0.112 62.983 63.100 -0.008 0.000 0.772 116 P CB 0.313 32.002 31.700 -0.019 0.000 0.855 117 K N 1.518 121.921 120.400 0.005 0.000 3.349 117 K HA -0.234 4.086 4.320 0.000 0.000 0.310 117 K C 1.024 177.629 176.600 0.008 0.000 1.267 117 K CA 1.300 57.593 56.287 0.009 0.000 0.920 117 K CB -2.327 30.181 32.500 0.013 0.000 1.240 117 K HN 1.047 nan 8.250 nan 0.000 0.453 118 G N -0.468 108.335 108.800 0.006 0.000 2.143 118 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 118 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 118 G C 0.527 175.430 174.900 0.006 0.000 0.991 118 G CA 0.891 45.995 45.100 0.006 0.000 0.689 118 G HN 0.816 nan 8.290 nan 0.000 0.522 119 G N -0.910 107.893 108.800 0.006 0.000 2.562 119 G HA2 0.382 4.342 3.960 0.000 0.000 0.233 119 G HA3 0.382 4.342 3.960 0.000 0.000 0.233 119 G C 0.902 175.804 174.900 0.004 0.000 1.266 119 G CA -0.030 45.073 45.100 0.006 0.000 0.852 119 G HN 0.284 nan 8.290 nan 0.000 0.581 120 R N -0.291 120.212 120.500 0.004 0.000 2.290 120 R HA 0.210 4.550 4.340 0.000 0.000 0.197 120 R C 0.220 176.520 176.300 -0.001 0.000 0.913 120 R CA -0.011 56.091 56.100 0.004 0.000 1.040 120 R CB 0.031 30.335 30.300 0.006 0.000 0.992 120 R HN 0.346 nan 8.270 nan 0.000 0.500 121 V N 0.292 120.204 119.914 -0.003 0.000 3.000 121 V HA 0.373 4.493 4.120 0.000 0.000 0.300 121 V C -1.844 174.246 176.094 -0.008 0.000 1.251 121 V CA -0.766 61.529 62.300 -0.009 0.000 0.972 121 V CB 2.829 34.649 31.823 -0.006 0.000 1.065 121 V HN 0.166 nan 8.190 nan 0.000 0.431 122 E N 5.059 125.248 120.200 -0.018 0.000 2.292 122 E HA 0.667 5.017 4.350 0.000 0.000 0.272 122 E C -1.772 174.822 176.600 -0.009 0.000 0.881 122 E CA -0.717 55.677 56.400 -0.010 0.000 0.754 122 E CB 2.180 31.869 29.700 -0.018 0.000 1.201 122 E HN 0.712 nan 8.360 nan 0.000 0.425 123 I N 3.868 124.451 120.570 0.021 0.000 2.466 123 I HA 0.270 4.440 4.170 0.000 0.000 0.289 123 I C -0.421 175.735 176.117 0.065 0.000 1.026 123 I CA -0.684 60.645 61.300 0.048 0.000 1.078 123 I CB 1.838 39.895 38.000 0.095 0.000 1.249 123 I HN 0.507 nan 8.210 nan 0.000 0.429 124 E N 6.140 126.379 120.200 0.065 0.000 2.221 124 E HA 0.905 5.255 4.350 0.000 0.000 0.268 124 E C -1.334 175.329 176.600 0.105 0.000 0.933 124 E CA -0.952 55.496 56.400 0.081 0.000 0.809 124 E CB 2.828 32.569 29.700 0.069 0.000 1.190 124 E HN 0.609 nan 8.360 nan 0.000 0.406 125 A N 2.429 125.315 122.820 0.110 0.000 2.594 125 A HA 0.696 5.016 4.320 0.000 0.000 0.291 125 A C -1.297 176.332 177.584 0.075 0.000 1.105 125 A CA -0.895 51.209 52.037 0.112 0.000 0.694 125 A CB 1.303 20.388 19.000 0.142 0.000 1.291 125 A HN 0.612 nan 8.150 nan 0.000 0.410 126 I N 0.423 121.019 120.570 0.043 0.000 2.498 126 I HA 0.654 4.824 4.170 0.000 0.000 0.290 126 I C 0.219 176.307 176.117 -0.047 0.000 1.032 126 I CA -0.426 60.839 61.300 -0.059 0.000 1.073 126 I CB 2.092 40.037 38.000 -0.090 0.000 1.251 126 I HN 0.870 nan 8.210 nan 0.000 0.426 127 A N 5.464 128.226 122.820 -0.096 0.000 2.479 127 A HA 0.933 5.253 4.320 0.000 0.000 0.296 127 A C -1.369 176.159 177.584 -0.094 0.000 1.121 127 A CA -0.599 51.402 52.037 -0.060 0.000 0.743 127 A CB 2.041 21.011 19.000 -0.050 0.000 1.323 127 A HN 0.379 nan 8.150 nan 0.000 0.415 128 V N 1.349 121.228 119.914 -0.057 0.000 2.531 128 V HA 0.338 4.458 4.120 0.000 0.000 0.301 128 V C 0.014 176.085 176.094 -0.039 0.000 1.034 128 V CA -0.518 61.749 62.300 -0.056 0.000 0.865 128 V CB 1.497 33.296 31.823 -0.040 0.000 0.995 128 V HN 1.007 nan 8.190 nan 0.000 0.424 129 Q N 2.211 121.988 119.800 -0.039 0.000 2.330 129 Q HA 0.359 4.699 4.340 0.000 0.000 0.279 129 Q C 0.716 176.703 176.000 -0.022 0.000 1.024 129 Q CA 0.477 56.262 55.803 -0.030 0.000 0.900 129 Q CB 1.014 29.736 28.738 -0.026 0.000 1.221 129 Q HN 0.973 nan 8.270 nan 0.000 0.396 130 G N 3.817 112.605 108.800 -0.020 0.000 2.588 130 G HA2 0.302 4.262 3.960 0.000 0.000 0.278 130 G HA3 0.302 4.262 3.960 0.000 0.000 0.278 130 G C -2.228 172.665 174.900 -0.013 0.000 1.307 130 G CA -0.919 44.172 45.100 -0.015 0.000 1.016 130 G HN 0.671 nan 8.290 nan 0.000 0.503 131 P HA 0.261 nan 4.420 nan 0.000 0.271 131 P C -0.872 176.424 177.300 -0.007 0.000 1.216 131 P CA 0.057 63.151 63.100 -0.009 0.000 0.771 131 P CB 1.183 32.878 31.700 -0.008 0.000 0.864 132 L N 2.910 124.128 121.223 -0.007 0.000 2.341 132 L HA 0.410 4.750 4.340 0.000 0.000 0.278 132 L C 0.674 177.542 176.870 -0.004 0.000 1.005 132 L CA -0.567 54.270 54.840 -0.004 0.000 0.818 132 L CB 2.107 44.165 42.059 -0.003 0.000 1.259 132 L HN 0.408 nan 8.230 nan 0.000 0.418 133 T N -1.246 113.306 114.554 -0.002 0.000 2.756 133 T HA 0.557 4.907 4.350 0.000 0.000 0.290 133 T C 0.010 174.710 174.700 -0.001 0.000 0.985 133 T CA -0.582 61.517 62.100 -0.002 0.000 0.955 133 T CB 1.274 70.141 68.868 -0.001 0.000 0.930 133 T HN 0.450 nan 8.240 nan 0.000 0.451 134 T N 0.000 114.553 114.554 -0.002 0.000 3.816 134 T HA 0.000 4.350 4.350 0.000 0.000 0.228 134 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 134 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 134 T HN 0.000 nan 8.240 nan 0.000 0.658