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 1q86_1_S DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.834 174.900 -0.110 0.000 0.946 1 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 2 I N -1.567 118.906 120.570 -0.161 0.000 3.110 2 I HA 0.835 5.005 4.170 0.000 0.000 0.314 2 I C 0.073 176.064 176.117 -0.209 0.000 1.020 2 I CA -0.586 60.579 61.300 -0.225 0.000 1.169 2 I CB 1.673 39.437 38.000 -0.392 0.000 1.437 2 I HN 0.358 nan 8.210 nan 0.000 0.595 3 S N 0.507 116.086 115.700 -0.202 0.000 2.599 3 S HA 0.485 4.955 4.470 0.000 0.000 0.287 3 S C -1.131 173.380 174.600 -0.149 0.000 1.105 3 S CA -0.470 57.653 58.200 -0.130 0.000 0.899 3 S CB 1.149 64.331 63.200 -0.031 0.000 1.100 3 S HN 0.452 nan 8.310 nan 0.000 0.482 4 Y N 2.278 122.557 120.300 -0.036 0.000 2.729 4 Y HA -0.015 4.535 4.550 0.000 0.000 0.331 4 Y C 2.004 177.883 175.900 -0.035 0.000 1.208 4 Y CA 0.066 58.157 58.100 -0.015 0.000 1.521 4 Y CB 0.059 38.517 38.460 -0.004 0.000 1.233 4 Y HN 0.810 nan 8.280 nan 0.000 0.539 5 S N 0.636 116.379 115.700 0.072 0.000 2.561 5 S HA 0.117 4.587 4.470 0.000 0.000 0.225 5 S C 0.301 174.873 174.600 -0.046 0.000 0.977 5 S CA -0.030 58.182 58.200 0.021 0.000 0.926 5 S CB -0.193 63.048 63.200 0.068 0.000 0.769 5 S HN 0.265 nan 8.310 nan 0.000 0.533 6 V N 1.762 121.616 119.914 -0.100 0.000 2.680 6 V HA 0.388 4.508 4.120 0.000 0.000 0.309 6 V C -0.292 175.759 176.094 -0.072 0.000 1.052 6 V CA -1.111 61.086 62.300 -0.172 0.000 0.908 6 V CB 1.945 33.504 31.823 -0.440 0.000 1.001 6 V HN 0.312 nan 8.190 nan 0.000 0.431 7 E N 2.218 122.379 120.200 -0.064 0.000 2.354 7 E HA 0.607 4.957 4.350 0.000 0.000 0.269 7 E C -0.292 176.272 176.600 -0.060 0.000 1.036 7 E CA -0.238 56.133 56.400 -0.049 0.000 0.876 7 E CB 1.440 31.118 29.700 -0.036 0.000 1.009 7 E HN 0.825 nan 8.360 nan 0.000 0.416 8 A N 2.965 125.742 122.820 -0.072 0.000 2.398 8 A HA 0.176 4.496 4.320 0.000 0.000 0.301 8 A C -0.978 176.570 177.584 -0.060 0.000 1.041 8 A CA -0.825 51.167 52.037 -0.075 0.000 0.711 8 A CB 1.288 20.217 19.000 -0.118 0.000 1.240 8 A HN 0.622 nan 8.150 nan 0.000 0.420 9 D N 4.761 125.139 120.400 -0.036 0.000 2.338 9 D HA 0.149 4.789 4.640 0.000 0.000 0.255 9 D C -1.161 175.139 176.300 -0.001 0.000 1.237 9 D CA -1.453 52.538 54.000 -0.014 0.000 0.883 9 D CB 1.298 42.099 40.800 0.002 0.000 1.087 9 D HN 0.269 nan 8.370 nan 0.000 0.485 10 P HA -0.175 nan 4.420 nan 0.000 0.217 10 P C 0.662 178.028 177.300 0.109 0.000 1.148 10 P CA 0.958 64.076 63.100 0.030 0.000 0.834 10 P CB 0.510 32.218 31.700 0.014 0.000 0.783 11 D N -0.416 120.042 120.400 0.097 0.000 2.269 11 D HA -0.046 4.594 4.640 0.000 0.000 0.208 11 D C 1.335 177.793 176.300 0.263 0.000 0.963 11 D CA 1.675 55.754 54.000 0.132 0.000 0.864 11 D CB -0.118 40.719 40.800 0.060 0.000 0.936 11 D HN 0.362 nan 8.370 nan 0.000 0.505 12 T N -3.134 111.551 114.554 0.218 0.000 3.337 12 T HA 0.261 4.611 4.350 0.000 0.000 0.299 12 T C 0.225 174.927 174.700 0.003 0.000 0.998 12 T CA -0.489 61.753 62.100 0.235 0.000 0.948 12 T CB 0.759 69.701 68.868 0.124 0.000 1.170 12 T HN -0.274 nan 8.240 nan 0.000 0.508 13 T N 1.692 116.205 114.554 -0.070 0.000 2.909 13 T HA 0.771 5.121 4.350 0.000 0.000 0.299 13 T C -1.320 173.202 174.700 -0.297 0.000 1.073 13 T CA -0.432 61.543 62.100 -0.208 0.000 0.999 13 T CB 1.780 70.586 68.868 -0.103 0.000 1.098 13 T HN 0.528 nan 8.240 nan 0.000 0.477 14 A N 3.053 125.685 122.820 -0.315 0.000 2.374 14 A HA 0.892 5.212 4.320 0.000 0.000 0.317 14 A C -0.767 176.744 177.584 -0.122 0.000 1.094 14 A CA -0.731 51.169 52.037 -0.230 0.000 0.765 14 A CB 1.259 20.088 19.000 -0.285 0.000 1.268 14 A HN 0.733 nan 8.150 nan 0.000 0.438 15 K N -0.170 120.185 120.400 -0.076 0.000 2.400 15 K HA 0.864 5.184 4.320 0.000 0.000 0.246 15 K C -0.841 175.819 176.600 0.099 0.000 0.995 15 K CA -0.606 55.674 56.287 -0.011 0.000 0.840 15 K CB 2.675 35.033 32.500 -0.237 0.000 1.293 15 K HN 1.119 nan 8.250 nan 0.000 0.445 16 A N 1.522 124.478 122.820 0.226 0.000 2.599 16 A HA 0.732 5.052 4.320 0.000 0.000 0.294 16 A C -1.629 176.022 177.584 0.112 0.000 1.055 16 A CA -0.731 51.393 52.037 0.145 0.000 0.683 16 A CB 1.445 20.482 19.000 0.062 0.000 1.278 16 A HN 0.587 nan 8.150 nan 0.000 0.412 17 M N 0.966 120.578 119.600 0.021 0.000 2.578 17 M HA 0.505 4.985 4.480 0.000 0.000 0.276 17 M C -1.729 174.519 176.300 -0.087 0.000 1.245 17 M CA -0.325 54.930 55.300 -0.075 0.000 0.871 17 M CB 2.354 34.872 32.600 -0.137 0.000 1.722 17 M HN 0.603 nan 8.290 nan 0.000 0.473 18 L N 1.766 122.916 121.223 -0.122 0.000 2.362 18 L HA 0.671 5.011 4.340 0.000 0.000 0.271 18 L C -0.667 176.149 176.870 -0.092 0.000 1.002 18 L CA -1.049 53.724 54.840 -0.111 0.000 0.818 18 L CB 1.834 43.798 42.059 -0.159 0.000 1.298 18 L HN 0.550 nan 8.230 nan 0.000 0.420 19 R N 1.870 122.329 120.500 -0.068 0.000 2.534 19 R HA 0.277 4.617 4.340 0.000 0.000 0.301 19 R C -0.302 175.970 176.300 -0.047 0.000 0.961 19 R CA -0.745 55.319 56.100 -0.060 0.000 0.871 19 R CB 1.577 31.845 30.300 -0.053 0.000 1.170 19 R HN 0.643 nan 8.270 nan 0.000 0.446 20 E N 1.332 121.504 120.200 -0.047 0.000 2.294 20 E HA -0.251 4.099 4.350 0.000 0.000 0.228 20 E C -0.369 176.214 176.600 -0.028 0.000 1.253 20 E CA 0.718 57.094 56.400 -0.040 0.000 0.716 20 E CB -0.467 29.211 29.700 -0.037 0.000 1.184 20 E HN 0.178 nan 8.360 nan 0.000 0.374 21 R N 1.106 121.592 120.500 -0.024 0.000 2.449 21 R HA 0.075 4.415 4.340 0.000 0.000 0.296 21 R C 0.477 176.778 176.300 0.001 0.000 1.047 21 R CA 0.308 56.403 56.100 -0.009 0.000 1.018 21 R CB 0.320 30.617 30.300 -0.005 0.000 0.962 21 R HN 0.318 nan 8.270 nan 0.000 0.428 22 Q N 4.565 124.366 119.800 0.002 0.000 2.423 22 Q HA 0.281 4.621 4.340 0.000 0.000 0.235 22 Q C 0.097 176.105 176.000 0.013 0.000 1.100 22 Q CA 0.137 55.940 55.803 -0.000 0.000 0.908 22 Q CB 0.381 29.119 28.738 -0.001 0.000 1.312 22 Q HN 0.486 nan 8.270 nan 0.000 0.497 23 M N -1.720 117.890 119.600 0.017 0.000 2.732 23 M HA 0.389 4.869 4.480 0.000 0.000 0.272 23 M C -0.659 175.643 176.300 0.004 0.000 1.203 23 M CA -1.046 54.272 55.300 0.030 0.000 0.841 23 M CB 1.665 34.313 32.600 0.081 0.000 1.685 23 M HN 0.089 nan 8.290 nan 0.000 0.492 24 S N 0.774 116.433 115.700 -0.068 0.000 2.546 24 S HA 0.073 4.543 4.470 0.000 0.000 0.290 24 S C 0.323 174.886 174.600 -0.063 0.000 1.262 24 S CA -0.195 57.874 58.200 -0.219 0.000 1.083 24 S CB -0.103 62.629 63.200 -0.780 0.000 0.859 24 S HN 0.649 nan 8.310 nan 0.000 0.495 25 F N 5.736 125.571 119.950 -0.192 0.000 2.259 25 F HA 0.121 4.648 4.527 0.000 0.000 0.298 25 F C 1.786 177.482 175.800 -0.174 0.000 1.088 25 F CA 1.338 59.257 58.000 -0.136 0.000 1.358 25 F CB -0.246 38.671 39.000 -0.139 0.000 1.040 25 F HN 0.665 nan 8.300 nan 0.000 0.505 26 K N -0.784 119.367 120.400 -0.415 0.000 2.148 26 K HA -0.137 4.183 4.320 0.000 0.000 0.204 26 K C 1.886 178.268 176.600 -0.363 0.000 1.050 26 K CA 1.639 57.582 56.287 -0.573 0.000 0.942 26 K CB -0.497 31.588 32.500 -0.692 0.000 0.724 26 K HN 0.485 nan 8.250 nan 0.000 0.446 27 H N -0.223 118.642 119.070 -0.342 0.000 2.428 27 H HA 0.012 4.568 4.556 0.000 0.000 0.296 27 H C 2.096 177.270 175.328 -0.257 0.000 1.062 27 H CA 0.650 56.511 56.048 -0.311 0.000 1.350 27 H CB 0.362 30.071 29.762 -0.089 0.000 1.403 27 H HN 0.101 nan 8.280 nan 0.000 0.533 28 S N 0.790 116.461 115.700 -0.048 0.000 2.371 28 S HA -0.103 4.367 4.470 0.000 0.000 0.224 28 S C 1.866 176.374 174.600 -0.153 0.000 1.029 28 S CA 0.868 59.072 58.200 0.006 0.000 0.978 28 S CB -0.001 63.337 63.200 0.229 0.000 0.833 28 S HN 0.385 nan 8.310 nan 0.000 0.466 29 K N 1.793 121.997 120.400 -0.326 0.000 2.074 29 K HA -0.109 4.211 4.320 0.000 0.000 0.209 29 K C 2.425 178.871 176.600 -0.258 0.000 1.048 29 K CA 1.368 57.458 56.287 -0.328 0.000 0.926 29 K CB -0.415 31.839 32.500 -0.409 0.000 0.713 29 K HN 0.347 nan 8.250 nan 0.000 0.444 30 A N 1.630 124.279 122.820 -0.286 0.000 1.858 30 A HA -0.164 4.156 4.320 0.000 0.000 0.216 30 A C 2.196 179.656 177.584 -0.206 0.000 1.190 30 A CA 1.389 53.272 52.037 -0.256 0.000 0.617 30 A CB -0.653 18.134 19.000 -0.355 0.000 0.827 30 A HN 0.171 nan 8.150 nan 0.000 0.443 31 I N -0.279 120.130 120.570 -0.269 0.000 2.099 31 I HA -0.314 3.856 4.170 0.000 0.000 0.239 31 I C 3.040 178.943 176.117 -0.357 0.000 1.066 31 I CA 1.134 62.215 61.300 -0.366 0.000 1.324 31 I CB -0.608 36.926 38.000 -0.777 0.000 1.037 31 I HN 0.389 nan 8.210 nan 0.000 0.401 32 A N 0.940 123.548 122.820 -0.353 0.000 1.863 32 A HA -0.351 3.969 4.320 0.000 0.000 0.218 32 A C 2.410 179.922 177.584 -0.121 0.000 1.233 32 A CA 2.572 54.547 52.037 -0.104 0.000 0.655 32 A CB -1.087 17.921 19.000 0.013 0.000 0.839 32 A HN 0.401 nan 8.150 nan 0.000 0.454 33 R N -0.608 119.807 120.500 -0.141 0.000 2.159 33 R HA -0.304 4.036 4.340 0.000 0.000 0.249 33 R C 2.183 178.397 176.300 -0.143 0.000 1.136 33 R CA 2.500 58.516 56.100 -0.140 0.000 0.951 33 R CB -0.386 29.813 30.300 -0.168 0.000 0.876 33 R HN 0.613 nan 8.270 nan 0.000 0.440 34 E N 0.622 120.729 120.200 -0.155 0.000 2.153 34 E HA -0.152 4.198 4.350 0.000 0.000 0.194 34 E C 1.835 178.280 176.600 -0.258 0.000 0.988 34 E CA 1.713 58.000 56.400 -0.188 0.000 0.811 34 E CB -0.198 29.425 29.700 -0.129 0.000 0.746 34 E HN 0.703 nan 8.360 nan 0.000 0.466 35 I N -2.194 118.261 120.570 -0.191 0.000 3.603 35 I HA 0.164 4.334 4.170 0.000 0.000 0.297 35 I C 1.016 177.076 176.117 -0.095 0.000 1.269 35 I CA -0.327 60.876 61.300 -0.163 0.000 1.361 35 I CB -0.136 37.833 38.000 -0.051 0.000 1.063 35 I HN -0.161 nan 8.210 nan 0.000 0.448 36 K N 2.037 122.389 120.400 -0.081 0.000 2.440 36 K HA 0.193 4.513 4.320 0.000 0.000 0.270 36 K C 1.287 177.855 176.600 -0.052 0.000 0.980 36 K CA 1.297 57.555 56.287 -0.049 0.000 0.953 36 K CB 0.277 32.749 32.500 -0.047 0.000 0.925 36 K HN 0.454 nan 8.250 nan 0.000 0.497 37 G N 2.117 110.901 108.800 -0.027 0.000 2.284 37 G HA2 -0.315 3.645 3.960 0.000 0.000 0.261 37 G HA3 -0.315 3.645 3.960 0.000 0.000 0.261 37 G C 0.059 174.939 174.900 -0.033 0.000 0.997 37 G CA 0.690 45.774 45.100 -0.027 0.000 0.621 37 G HN 0.614 nan 8.290 nan 0.000 0.534 38 K N 0.224 120.598 120.400 -0.044 0.000 2.118 38 K HA 0.493 4.813 4.320 0.000 0.000 0.240 38 K C 0.126 176.718 176.600 -0.014 0.000 1.035 38 K CA 0.072 56.334 56.287 -0.042 0.000 0.899 38 K CB 0.406 32.865 32.500 -0.067 0.000 1.085 38 K HN 0.065 nan 8.250 nan 0.000 0.498 39 T N 0.800 115.351 114.554 -0.005 0.000 2.799 39 T HA 0.199 4.549 4.350 0.000 0.000 0.286 39 T C 1.178 175.891 174.700 0.021 0.000 0.973 39 T CA -0.116 61.989 62.100 0.008 0.000 1.035 39 T CB 1.436 70.311 68.868 0.012 0.000 0.932 39 T HN 0.646 nan 8.240 nan 0.000 0.469 40 A N 4.001 126.835 122.820 0.024 0.000 1.909 40 A HA -0.163 4.157 4.320 0.000 0.000 0.221 40 A C 2.409 180.022 177.584 0.049 0.000 1.223 40 A CA 2.673 54.733 52.037 0.038 0.000 0.658 40 A CB -1.407 17.611 19.000 0.030 0.000 0.831 40 A HN 0.941 nan 8.150 nan 0.000 0.462 41 G N -1.102 107.724 108.800 0.043 0.000 2.422 41 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 41 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 41 G C 1.408 176.341 174.900 0.055 0.000 1.146 41 G CA 0.984 46.112 45.100 0.047 0.000 0.769 41 G HN 0.712 nan 8.290 nan 0.000 0.547 42 E N 0.672 120.900 120.200 0.048 0.000 2.051 42 E HA -0.042 4.308 4.350 0.000 0.000 0.192 42 E C 2.955 179.608 176.600 0.088 0.000 0.991 42 E CA 0.750 57.182 56.400 0.053 0.000 0.799 42 E CB -0.223 29.491 29.700 0.023 0.000 0.748 42 E HN 0.392 nan 8.360 nan 0.000 0.449 43 A N 1.242 124.109 122.820 0.079 0.000 1.908 43 A HA -0.188 4.132 4.320 0.000 0.000 0.218 43 A C 2.560 180.245 177.584 0.168 0.000 1.181 43 A CA 1.567 53.678 52.037 0.123 0.000 0.627 43 A CB -0.843 18.215 19.000 0.097 0.000 0.818 43 A HN 0.122 nan 8.150 nan 0.000 0.445 44 V N 0.755 120.739 119.914 0.118 0.000 2.261 44 V HA -0.276 3.844 4.120 0.000 0.000 0.246 44 V C 2.211 178.362 176.094 0.096 0.000 1.047 44 V CA 2.249 64.610 62.300 0.102 0.000 1.015 44 V CB -0.980 30.888 31.823 0.075 0.000 0.642 44 V HN 0.518 nan 8.190 nan 0.000 0.446 45 D N -0.955 119.501 120.400 0.094 0.000 2.133 45 D HA -0.236 4.404 4.640 0.000 0.000 0.195 45 D C 1.941 178.301 176.300 0.101 0.000 0.997 45 D CA 2.011 56.061 54.000 0.083 0.000 0.840 45 D CB -0.310 40.539 40.800 0.081 0.000 0.947 45 D HN 0.584 nan 8.370 nan 0.000 0.452 46 Y N 1.754 122.066 120.300 0.019 0.000 2.049 46 Y HA -0.191 4.359 4.550 0.000 0.000 0.277 46 Y C 2.411 178.322 175.900 0.017 0.000 1.143 46 Y CA 1.402 59.510 58.100 0.013 0.000 1.115 46 Y CB -0.722 37.738 38.460 0.001 0.000 0.975 46 Y HN -0.117 nan 8.280 nan 0.000 0.487 47 L N 0.211 121.414 121.223 -0.035 0.000 2.129 47 L HA -0.266 4.074 4.340 0.000 0.000 0.212 47 L C 2.300 179.106 176.870 -0.107 0.000 1.087 47 L CA 1.922 56.687 54.840 -0.125 0.000 0.757 47 L CB -0.650 41.439 42.059 0.050 0.000 0.896 47 L HN 0.415 nan 8.230 nan 0.000 0.434 48 E N 0.008 120.181 120.200 -0.045 0.000 2.152 48 E HA -0.143 4.207 4.350 0.000 0.000 0.192 48 E C 2.309 178.874 176.600 -0.058 0.000 0.983 48 E CA 0.949 57.332 56.400 -0.029 0.000 0.818 48 E CB -0.094 29.608 29.700 0.002 0.000 0.758 48 E HN 0.507 nan 8.360 nan 0.000 0.467 49 A N 1.034 123.800 122.820 -0.089 0.000 1.969 49 A HA -0.095 4.225 4.320 0.000 0.000 0.218 49 A C 2.448 179.969 177.584 -0.105 0.000 1.169 49 A CA 0.805 52.791 52.037 -0.085 0.000 0.635 49 A CB -0.387 18.569 19.000 -0.072 0.000 0.810 49 A HN 0.083 nan 8.150 nan 0.000 0.445 50 V N 0.380 120.174 119.914 -0.200 0.000 2.270 50 V HA -0.252 3.868 4.120 0.000 0.000 0.245 50 V C 2.391 178.480 176.094 -0.008 0.000 1.043 50 V CA 1.980 64.208 62.300 -0.120 0.000 1.014 50 V CB -0.718 30.934 31.823 -0.284 0.000 0.645 50 V HN 0.582 nan 8.190 nan 0.000 0.447 51 I N 0.231 120.775 120.570 -0.043 0.000 2.315 51 I HA -0.265 3.905 4.170 0.000 0.000 0.251 51 I C 2.560 178.652 176.117 -0.042 0.000 1.125 51 I CA 1.766 63.054 61.300 -0.019 0.000 1.392 51 I CB -0.326 37.667 38.000 -0.012 0.000 1.065 51 I HN 0.366 nan 8.210 nan 0.000 0.424 52 E N 1.104 121.271 120.200 -0.056 0.000 2.158 52 E HA -0.052 4.298 4.350 0.000 0.000 0.191 52 E C 1.425 177.941 176.600 -0.140 0.000 0.982 52 E CA 1.097 57.452 56.400 -0.075 0.000 0.823 52 E CB -0.035 29.631 29.700 -0.057 0.000 0.766 52 E HN 0.426 nan 8.360 nan 0.000 0.468 53 G N 0.219 108.923 108.800 -0.159 0.000 2.140 53 G HA2 -0.187 3.773 3.960 0.000 0.000 0.211 53 G HA3 -0.187 3.773 3.960 0.000 0.000 0.211 53 G C 0.301 175.035 174.900 -0.278 0.000 1.013 53 G CA 0.365 45.198 45.100 -0.445 0.000 0.705 53 G HN 0.334 nan 8.290 nan 0.000 0.508 54 D N -0.830 119.543 120.400 -0.044 0.000 2.423 54 D HA 0.150 4.790 4.640 0.000 0.000 0.212 54 D C 0.899 177.263 176.300 0.106 0.000 1.060 54 D CA 0.605 54.614 54.000 0.016 0.000 0.872 54 D CB 0.620 41.416 40.800 -0.007 0.000 1.012 54 D HN 0.418 nan 8.370 nan 0.000 0.503 55 Q N 1.370 121.245 119.800 0.125 0.000 2.325 55 Q HA 0.327 4.667 4.340 0.000 0.000 0.270 55 Q C -2.756 173.263 176.000 0.032 0.000 1.020 55 Q CA -2.058 53.784 55.803 0.065 0.000 0.785 55 Q CB 2.960 31.638 28.738 -0.100 0.000 1.259 55 Q HN -0.080 nan 8.270 nan 0.000 0.452 56 P HA 0.201 nan 4.420 nan 0.000 0.294 56 P C -0.835 176.360 177.300 -0.175 0.000 1.294 56 P CA -0.472 62.389 63.100 -0.398 0.000 0.827 56 P CB 1.497 32.937 31.700 -0.434 0.000 0.992 57 V N 6.111 125.896 119.914 -0.214 0.000 2.455 57 V HA 0.167 4.287 4.120 0.000 0.000 0.273 57 V C -1.977 174.164 176.094 0.079 0.000 1.045 57 V CA -1.708 60.617 62.300 0.041 0.000 0.976 57 V CB 0.587 32.476 31.823 0.109 0.000 0.993 57 V HN 0.521 nan 8.190 nan 0.000 0.475 58 P HA 0.131 nan 4.420 nan 0.000 0.267 58 P C -0.657 176.827 177.300 0.305 0.000 1.209 58 P CA 0.321 63.512 63.100 0.152 0.000 0.763 58 P CB 0.073 31.795 31.700 0.036 0.000 0.816 59 F N 3.571 123.531 119.950 0.016 0.000 2.313 59 F HA 0.246 4.773 4.527 0.000 0.000 0.369 59 F C 1.461 177.269 175.800 0.012 0.000 1.109 59 F CA -0.470 57.535 58.000 0.008 0.000 1.132 59 F CB 1.057 40.103 39.000 0.077 0.000 1.291 59 F HN 0.257 nan 8.300 nan 0.000 0.496 60 K N 1.724 122.009 120.400 -0.192 0.000 2.308 60 K HA -0.030 4.290 4.320 0.000 0.000 0.197 60 K C 1.519 177.932 176.600 -0.312 0.000 1.049 60 K CA 0.369 56.276 56.287 -0.633 0.000 0.991 60 K CB 0.400 32.275 32.500 -1.042 0.000 0.836 60 K HN 0.577 nan 8.250 nan 0.000 0.500 61 Q N -0.018 119.608 119.800 -0.289 0.000 2.388 61 Q HA 0.019 4.359 4.340 0.000 0.000 0.204 61 Q C 0.261 176.041 176.000 -0.366 0.000 0.946 61 Q CA 0.291 55.871 55.803 -0.372 0.000 0.880 61 Q CB 0.653 29.040 28.738 -0.585 0.000 0.997 61 Q HN 0.273 nan 8.270 nan 0.000 0.552 62 H N 2.011 121.040 119.070 -0.067 0.000 2.680 62 H HA 0.131 4.687 4.556 0.000 0.000 0.224 62 H C -0.360 175.046 175.328 0.130 0.000 1.866 62 H CA 0.039 56.075 56.048 -0.020 0.000 1.302 62 H CB -0.096 29.588 29.762 -0.131 0.000 1.709 62 H HN 0.448 nan 8.280 nan 0.000 0.537 63 N N -0.394 118.454 118.700 0.245 0.000 2.177 63 N HA -0.077 4.663 4.740 0.000 0.000 0.218 63 N C -0.036 175.611 175.510 0.227 0.000 1.182 63 N CA -0.339 52.904 53.050 0.321 0.000 0.882 63 N CB 0.120 38.836 38.487 0.382 0.000 1.052 63 N HN 0.066 nan 8.380 nan 0.000 0.519 64 S N -0.314 115.493 115.700 0.179 0.000 2.515 64 S HA 0.442 4.912 4.470 0.000 0.000 0.285 64 S C 1.402 176.070 174.600 0.112 0.000 1.265 64 S CA 0.159 58.436 58.200 0.127 0.000 1.079 64 S CB 0.264 63.526 63.200 0.103 0.000 0.877 64 S HN 0.686 nan 8.310 nan 0.000 0.493 65 G N 1.671 110.521 108.800 0.083 0.000 2.199 65 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 65 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 65 G C 0.065 174.997 174.900 0.052 0.000 0.982 65 G CA -0.103 45.031 45.100 0.056 0.000 0.632 65 G HN 1.127 nan 8.290 nan 0.000 0.529 66 V N 1.631 121.597 119.914 0.086 0.000 2.555 66 V HA 0.574 4.694 4.120 0.000 0.000 0.286 66 V C 1.430 177.548 176.094 0.040 0.000 1.044 66 V CA 0.111 62.449 62.300 0.064 0.000 1.026 66 V CB 1.177 33.061 31.823 0.101 0.000 0.981 66 V HN 0.736 nan 8.190 nan 0.000 0.480 67 G N 2.876 111.672 108.800 -0.008 0.000 2.432 67 G HA2 0.278 4.238 3.960 0.000 0.000 0.257 67 G HA3 0.278 4.238 3.960 0.000 0.000 0.257 67 G C -0.214 174.718 174.900 0.052 0.000 1.238 67 G CA -0.383 44.696 45.100 -0.036 0.000 0.838 67 G HN 0.851 nan 8.290 nan 0.000 0.547 68 H N 0.862 119.885 119.070 -0.078 0.000 2.790 68 H HA 0.161 4.717 4.556 0.000 0.000 0.358 68 H C -0.058 175.227 175.328 -0.072 0.000 1.103 68 H CA -0.122 55.869 56.048 -0.094 0.000 1.426 68 H CB 0.906 30.605 29.762 -0.104 0.000 1.424 68 H HN 0.098 nan 8.280 nan 0.000 0.599 69 K N 1.610 122.036 120.400 0.043 0.000 2.413 69 K HA 0.084 4.404 4.320 0.000 0.000 0.257 69 K C 0.832 177.438 176.600 0.009 0.000 0.946 69 K CA -0.355 55.938 56.287 0.009 0.000 0.823 69 K CB 1.983 34.448 32.500 -0.058 0.000 1.109 69 K HN 0.742 nan 8.250 nan 0.000 0.427 70 S N 2.591 118.305 115.700 0.024 0.000 2.370 70 S HA -0.196 4.274 4.470 0.000 0.000 0.226 70 S C 1.346 175.957 174.600 0.017 0.000 1.033 70 S CA 1.131 59.342 58.200 0.017 0.000 1.011 70 S CB -0.106 63.108 63.200 0.023 0.000 0.852 70 S HN 0.578 nan 8.310 nan 0.000 0.457 71 K N 0.834 121.251 120.400 0.028 0.000 2.362 71 K HA 0.128 4.448 4.320 0.000 0.000 0.200 71 K C 0.087 176.707 176.600 0.033 0.000 1.046 71 K CA 0.334 56.642 56.287 0.035 0.000 0.952 71 K CB -0.330 32.202 32.500 0.052 0.000 0.753 71 K HN 0.265 nan 8.250 nan 0.000 0.466 72 V N 2.430 122.358 119.914 0.024 0.000 2.572 72 V HA -0.036 4.084 4.120 0.000 0.000 0.291 72 V C -0.224 175.896 176.094 0.044 0.000 1.039 72 V CA -0.098 62.230 62.300 0.046 0.000 1.055 72 V CB 0.997 32.862 31.823 0.069 0.000 0.969 72 V HN 0.138 nan 8.190 nan 0.000 0.482 73 D N 2.919 123.353 120.400 0.056 0.000 2.408 73 D HA 0.582 5.222 4.640 0.000 0.000 0.243 73 D C 0.706 177.049 176.300 0.071 0.000 1.075 73 D CA 0.711 54.737 54.000 0.044 0.000 0.832 73 D CB 1.293 42.110 40.800 0.028 0.000 1.162 73 D HN 0.764 nan 8.370 nan 0.000 0.515 74 G N 3.485 112.327 108.800 0.070 0.000 2.195 74 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 74 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 74 G C -0.070 174.966 174.900 0.227 0.000 0.984 74 G CA 0.186 45.349 45.100 0.104 0.000 0.633 74 G HN 0.497 nan 8.290 nan 0.000 0.525 75 W N 0.026 121.281 121.300 -0.074 0.000 3.003 75 W HA 0.456 5.116 4.660 0.000 0.000 0.362 75 W C -0.170 176.260 176.519 -0.149 0.000 1.213 75 W CA 0.426 57.712 57.345 -0.099 0.000 1.157 75 W CB 1.164 30.580 29.460 -0.075 0.000 1.493 75 W HN 0.085 nan 8.180 nan 0.000 0.589 76 D N 0.646 120.528 120.400 -0.863 0.000 2.753 76 D HA 0.224 4.864 4.640 0.000 0.000 0.291 76 D C 0.408 176.461 176.300 -0.411 0.000 1.075 76 D CA 0.197 53.747 54.000 -0.749 0.000 0.946 76 D CB -0.562 39.395 40.800 -1.405 0.000 1.376 76 D HN 0.275 nan 8.370 nan 0.000 0.482 77 A N -0.032 122.604 122.820 -0.306 0.000 2.354 77 A HA 0.691 5.011 4.320 0.000 0.000 0.269 77 A C 0.485 178.145 177.584 0.127 0.000 1.109 77 A CA 0.321 52.394 52.037 0.060 0.000 0.800 77 A CB 0.608 19.721 19.000 0.188 0.000 1.045 77 A HN 0.484 nan 8.150 nan 0.000 0.489 78 G N 0.726 109.447 108.800 -0.131 0.000 2.623 78 G HA2 0.630 4.590 3.960 0.000 0.000 0.290 78 G HA3 0.630 4.590 3.960 0.000 0.000 0.290 78 G C -0.986 173.440 174.900 -0.790 0.000 1.437 78 G CA -0.699 44.167 45.100 -0.390 0.000 0.798 78 G HN 0.826 nan 8.290 nan 0.000 0.488 79 R N -1.751 118.072 120.500 -1.129 0.000 2.870 79 R HA 0.465 4.805 4.340 0.000 0.000 0.262 79 R C -1.478 174.248 176.300 -0.958 0.000 1.112 79 R CA -0.854 54.613 56.100 -1.055 0.000 0.976 79 R CB 1.527 31.183 30.300 -1.074 0.000 1.261 79 R HN 0.497 nan 8.270 nan 0.000 0.453 80 Y N 0.164 120.314 120.300 -0.250 0.000 2.638 80 Y HA 0.311 4.861 4.550 0.000 0.000 0.367 80 Y C -2.133 173.689 175.900 -0.130 0.000 1.001 80 Y CA -2.235 55.768 58.100 -0.162 0.000 1.133 80 Y CB 0.610 38.992 38.460 -0.128 0.000 1.199 80 Y HN 0.194 nan 8.280 nan 0.000 0.642 81 P HA -0.005 nan 4.420 nan 0.000 0.262 81 P C 0.595 177.915 177.300 0.032 0.000 1.455 81 P CA 0.293 63.347 63.100 -0.075 0.000 1.217 81 P CB 0.294 31.875 31.700 -0.198 0.000 1.625 82 E N 3.030 123.267 120.200 0.063 0.000 2.072 82 E HA -0.208 4.142 4.350 0.000 0.000 0.190 82 E C 1.660 178.312 176.600 0.087 0.000 0.982 82 E CA 0.780 57.217 56.400 0.062 0.000 0.803 82 E CB -0.246 29.483 29.700 0.048 0.000 0.755 82 E HN 0.219 nan 8.360 nan 0.000 0.453 83 K N 1.003 121.471 120.400 0.113 0.000 1.965 83 K HA -0.170 4.150 4.320 0.000 0.000 0.214 83 K C 2.333 179.025 176.600 0.153 0.000 1.046 83 K CA 1.581 57.941 56.287 0.121 0.000 0.944 83 K CB -0.506 32.070 32.500 0.126 0.000 0.726 83 K HN 0.190 nan 8.250 nan 0.000 0.441 84 A N 0.811 123.751 122.820 0.200 0.000 1.927 84 A HA -0.227 4.093 4.320 0.000 0.000 0.220 84 A C 2.220 179.985 177.584 0.301 0.000 1.185 84 A CA 2.469 54.664 52.037 0.264 0.000 0.639 84 A CB -0.927 18.235 19.000 0.269 0.000 0.820 84 A HN 0.472 nan 8.150 nan 0.000 0.451 85 S N -0.416 115.380 115.700 0.160 0.000 2.370 85 S HA -0.176 4.294 4.470 0.000 0.000 0.226 85 S C 1.923 176.632 174.600 0.180 0.000 1.033 85 S CA 1.694 59.968 58.200 0.122 0.000 1.011 85 S CB -0.251 62.967 63.200 0.030 0.000 0.852 85 S HN 0.671 nan 8.310 nan 0.000 0.457 86 K N 1.305 121.789 120.400 0.141 0.000 2.097 86 K HA 0.029 4.349 4.320 0.000 0.000 0.205 86 K C 2.351 179.028 176.600 0.128 0.000 1.050 86 K CA 1.130 57.484 56.287 0.113 0.000 0.938 86 K CB -0.284 32.264 32.500 0.081 0.000 0.718 86 K HN 0.339 nan 8.250 nan 0.000 0.442 87 A N 0.593 123.508 122.820 0.158 0.000 2.015 87 A HA -0.103 4.217 4.320 0.000 0.000 0.219 87 A C 1.783 179.397 177.584 0.050 0.000 1.163 87 A CA 1.099 53.192 52.037 0.092 0.000 0.646 87 A CB -0.499 18.551 19.000 0.084 0.000 0.806 87 A HN 0.171 nan 8.150 nan 0.000 0.448 88 F N -0.274 119.700 119.950 0.040 0.000 2.367 88 F HA 0.070 4.597 4.527 0.000 0.000 0.298 88 F C 1.919 177.743 175.800 0.039 0.000 1.094 88 F CA 0.773 58.797 58.000 0.040 0.000 1.409 88 F CB -0.191 38.838 39.000 0.048 0.000 1.064 88 F HN 0.086 nan 8.300 nan 0.000 0.528 89 L N -0.568 120.775 121.223 0.199 0.000 2.275 89 L HA -0.171 4.169 4.340 0.000 0.000 0.215 89 L C 1.532 178.445 176.870 0.072 0.000 1.119 89 L CA 0.869 55.782 54.840 0.123 0.000 0.790 89 L CB -0.449 41.669 42.059 0.098 0.000 0.919 89 L HN 0.033 nan 8.230 nan 0.000 0.443 90 D N -0.331 120.099 120.400 0.049 0.000 2.162 90 D HA -0.120 4.520 4.640 0.000 0.000 0.205 90 D C 1.953 178.250 176.300 -0.005 0.000 0.964 90 D CA 0.635 54.645 54.000 0.016 0.000 0.847 90 D CB 0.021 40.823 40.800 0.002 0.000 0.988 90 D HN 0.042 nan 8.370 nan 0.000 0.480 91 L N 0.377 121.575 121.223 -0.042 0.000 2.046 91 L HA -0.075 4.265 4.340 0.000 0.000 0.208 91 L C 1.852 178.717 176.870 -0.007 0.000 1.077 91 L CA 1.505 56.303 54.840 -0.070 0.000 0.747 91 L CB -0.336 41.603 42.059 -0.199 0.000 0.896 91 L HN 0.046 nan 8.230 nan 0.000 0.432 92 L N -0.906 120.337 121.223 0.033 0.000 2.179 92 L HA -0.115 4.225 4.340 0.000 0.000 0.208 92 L C 2.484 179.380 176.870 0.042 0.000 1.096 92 L CA 1.139 56.011 54.840 0.053 0.000 0.779 92 L CB -0.509 41.602 42.059 0.088 0.000 0.922 92 L HN 0.410 nan 8.230 nan 0.000 0.443 93 E N 0.560 120.783 120.200 0.038 0.000 2.204 93 E HA -0.252 4.098 4.350 0.000 0.000 0.194 93 E C 1.797 178.413 176.600 0.027 0.000 0.989 93 E CA 1.341 57.761 56.400 0.033 0.000 0.824 93 E CB 0.154 29.872 29.700 0.030 0.000 0.756 93 E HN 0.440 nan 8.360 nan 0.000 0.477 94 N N 0.047 118.759 118.700 0.020 0.000 2.197 94 N HA -0.051 4.689 4.740 0.000 0.000 0.184 94 N C 1.726 177.252 175.510 0.026 0.000 1.030 94 N CA 1.595 54.656 53.050 0.018 0.000 0.851 94 N CB -0.205 38.288 38.487 0.009 0.000 1.003 94 N HN 0.184 nan 8.380 nan 0.000 0.430 95 A N 0.275 123.110 122.820 0.025 0.000 1.873 95 A HA -0.137 4.183 4.320 0.000 0.000 0.218 95 A C 2.329 179.925 177.584 0.020 0.000 1.193 95 A CA 1.945 53.996 52.037 0.023 0.000 0.629 95 A CB -1.157 17.857 19.000 0.023 0.000 0.826 95 A HN 0.205 nan 8.150 nan 0.000 0.447 96 V N -0.176 119.755 119.914 0.028 0.000 2.515 96 V HA -0.146 3.974 4.120 0.000 0.000 0.250 96 V C 2.728 178.855 176.094 0.055 0.000 1.058 96 V CA 1.772 64.093 62.300 0.036 0.000 1.064 96 V CB -1.329 30.518 31.823 0.040 0.000 0.675 96 V HN 0.650 nan 8.190 nan 0.000 0.461 97 G N 0.202 109.033 108.800 0.050 0.000 2.404 97 G HA2 -0.257 3.703 3.960 0.000 0.000 0.215 97 G HA3 -0.257 3.703 3.960 0.000 0.000 0.215 97 G C 1.363 176.317 174.900 0.090 0.000 1.174 97 G CA 1.036 46.171 45.100 0.059 0.000 0.780 97 G HN 0.613 nan 8.290 nan 0.000 0.537 98 N N 1.007 119.755 118.700 0.080 0.000 2.166 98 N HA -0.056 4.684 4.740 0.000 0.000 0.186 98 N C 2.568 178.177 175.510 0.165 0.000 1.019 98 N CA 0.735 53.854 53.050 0.115 0.000 0.856 98 N CB -0.161 38.371 38.487 0.074 0.000 0.993 98 N HN 0.354 nan 8.380 nan 0.000 0.426 99 A N 1.782 124.670 122.820 0.114 0.000 1.883 99 A HA -0.215 4.105 4.320 0.000 0.000 0.217 99 A C 1.776 179.542 177.584 0.304 0.000 1.186 99 A CA 1.695 53.821 52.037 0.148 0.000 0.624 99 A CB -0.407 18.606 19.000 0.022 0.000 0.822 99 A HN 0.179 nan 8.150 nan 0.000 0.444 100 D N -1.544 118.977 120.400 0.202 0.000 2.117 100 D HA -0.137 4.503 4.640 0.000 0.000 0.198 100 D C 1.596 178.000 176.300 0.172 0.000 0.982 100 D CA 1.633 55.738 54.000 0.175 0.000 0.828 100 D CB -0.496 40.381 40.800 0.128 0.000 0.967 100 D HN 0.691 nan 8.370 nan 0.000 0.464 101 H N 0.596 119.720 119.070 0.091 0.000 2.567 101 H HA 0.044 4.600 4.556 0.000 0.000 0.276 101 H C 1.154 176.523 175.328 0.069 0.000 1.016 101 H CA 0.964 57.050 56.048 0.064 0.000 1.186 101 H CB 0.105 29.899 29.762 0.054 0.000 1.351 101 H HN 0.106 nan 8.280 nan 0.000 0.605 102 Q N -1.429 118.429 119.800 0.096 0.000 2.217 102 Q HA 0.216 4.556 4.340 0.000 0.000 0.217 102 Q C 0.985 176.878 176.000 -0.177 0.000 0.844 102 Q CA 0.262 56.084 55.803 0.032 0.000 0.957 102 Q CB 1.266 30.209 28.738 0.341 0.000 1.127 102 Q HN 0.612 nan 8.270 nan 0.000 0.503 103 G N 0.431 109.162 108.800 -0.116 0.000 2.194 103 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 103 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 103 G C -0.030 174.750 174.900 -0.199 0.000 0.987 103 G CA -0.213 44.763 45.100 -0.205 0.000 0.635 103 G HN 0.239 nan 8.290 nan 0.000 0.520 104 F N 0.757 120.706 119.950 -0.002 0.000 2.352 104 F HA 0.599 5.126 4.527 0.000 0.000 0.304 104 F C 0.807 176.615 175.800 0.012 0.000 1.215 104 F CA -0.418 57.585 58.000 0.005 0.000 1.121 104 F CB 0.432 39.438 39.000 0.009 0.000 1.329 104 F HN -0.063 nan 8.300 nan 0.000 0.528 105 D N 0.131 120.687 120.400 0.261 0.000 2.499 105 D HA 0.232 4.872 4.640 0.000 0.000 0.225 105 D C 1.124 177.496 176.300 0.120 0.000 1.124 105 D CA -0.086 53.999 54.000 0.141 0.000 0.938 105 D CB 0.609 41.469 40.800 0.101 0.000 1.014 105 D HN 0.565 nan 8.370 nan 0.000 0.517 106 G N 2.811 111.677 108.800 0.111 0.000 2.631 106 G HA2 -0.358 3.602 3.960 0.000 0.000 0.219 106 G HA3 -0.358 3.602 3.960 0.000 0.000 0.219 106 G C 1.206 176.130 174.900 0.041 0.000 1.214 106 G CA 0.912 46.050 45.100 0.064 0.000 0.785 106 G HN 0.568 nan 8.290 nan 0.000 0.596 107 E N 0.681 120.909 120.200 0.046 0.000 2.130 107 E HA -0.097 4.253 4.350 0.000 0.000 0.196 107 E C 2.636 179.257 176.600 0.034 0.000 0.998 107 E CA 0.889 57.313 56.400 0.040 0.000 0.806 107 E CB -0.238 29.487 29.700 0.041 0.000 0.738 107 E HN 0.454 nan 8.360 nan 0.000 0.459 108 A N 0.525 123.368 122.820 0.038 0.000 2.238 108 A HA 0.076 4.396 4.320 0.000 0.000 0.208 108 A C 0.953 178.552 177.584 0.025 0.000 1.177 108 A CA 0.054 52.111 52.037 0.034 0.000 0.804 108 A CB -0.259 18.765 19.000 0.041 0.000 0.823 108 A HN 0.102 nan 8.150 nan 0.000 0.482 109 M N 0.231 119.839 119.600 0.014 0.000 2.255 109 M HA 0.183 4.663 4.480 0.000 0.000 0.336 109 M C -0.160 176.134 176.300 -0.010 0.000 1.135 109 M CA 0.240 55.532 55.300 -0.013 0.000 1.145 109 M CB 1.149 33.711 32.600 -0.065 0.000 1.473 109 M HN 0.113 nan 8.290 nan 0.000 0.462 110 T N 3.151 117.696 114.554 -0.015 0.000 2.845 110 T HA 0.413 4.763 4.350 0.000 0.000 0.288 110 T C 0.231 174.928 174.700 -0.005 0.000 0.980 110 T CA -0.497 61.599 62.100 -0.007 0.000 1.071 110 T CB 0.355 69.221 68.868 -0.003 0.000 0.941 110 T HN 0.435 nan 8.240 nan 0.000 0.487 111 I N 4.009 124.582 120.570 0.005 0.000 2.349 111 I HA 0.075 4.245 4.170 0.000 0.000 0.302 111 I C 1.767 177.902 176.117 0.030 0.000 1.180 111 I CA 0.012 61.323 61.300 0.018 0.000 1.405 111 I CB 0.187 38.198 38.000 0.019 0.000 1.474 111 I HN 0.701 nan 8.210 nan 0.000 0.632 112 K N 5.277 125.704 120.400 0.045 0.000 2.097 112 K HA -0.098 4.222 4.320 0.000 0.000 0.205 112 K C 0.643 177.333 176.600 0.149 0.000 1.050 112 K CA 1.233 57.562 56.287 0.070 0.000 0.938 112 K CB 0.303 32.836 32.500 0.055 0.000 0.718 112 K HN 0.583 nan 8.250 nan 0.000 0.442 113 H N -0.998 118.092 119.070 0.034 0.000 2.954 113 H HA 0.360 4.916 4.556 0.000 0.000 0.361 113 H C -2.163 173.213 175.328 0.081 0.000 1.122 113 H CA -0.751 55.331 56.048 0.056 0.000 1.217 113 H CB 2.128 31.933 29.762 0.070 0.000 1.776 113 H HN -0.045 nan 8.280 nan 0.000 0.533 114 V N 3.780 123.387 119.914 -0.512 0.000 2.789 114 V HA 0.740 4.860 4.120 0.000 0.000 0.300 114 V C -1.838 174.061 176.094 -0.325 0.000 1.184 114 V CA 0.273 62.386 62.300 -0.310 0.000 0.930 114 V CB 1.187 32.992 31.823 -0.029 0.000 1.041 114 V HN 1.039 nan 8.190 nan 0.000 0.430 115 A N 5.128 127.827 122.820 -0.202 0.000 2.547 115 A HA 1.013 5.333 4.320 0.000 0.000 0.297 115 A C -0.557 177.068 177.584 0.068 0.000 1.056 115 A CA -0.080 51.916 52.037 -0.069 0.000 0.688 115 A CB 1.862 20.856 19.000 -0.011 0.000 1.282 115 A HN 2.237 nan 8.150 nan 0.000 0.400 116 A N 1.203 124.020 122.820 -0.005 0.000 2.312 116 A HA 0.823 5.143 4.320 0.000 0.000 0.328 116 A C -0.822 176.799 177.584 0.061 0.000 1.158 116 A CA -0.357 51.775 52.037 0.158 0.000 0.821 116 A CB 0.441 19.566 19.000 0.208 0.000 1.170 116 A HN 0.990 nan 8.150 nan 0.000 0.490 117 H N 0.309 119.550 119.070 0.284 0.000 2.782 117 H HA 0.378 4.934 4.556 0.000 0.000 0.347 117 H C -0.577 174.593 175.328 -0.264 0.000 1.038 117 H CA -0.592 55.517 56.048 0.100 0.000 1.255 117 H CB 1.493 31.259 29.762 0.006 0.000 1.623 117 H HN 0.684 nan 8.280 nan 0.000 0.525 118 K N 2.598 122.511 120.400 -0.812 0.000 2.349 118 K HA 0.170 4.490 4.320 0.000 0.000 0.289 118 K C 0.041 176.426 176.600 -0.358 0.000 1.064 118 K CA -0.067 55.694 56.287 -0.875 0.000 0.947 118 K CB 0.424 32.150 32.500 -1.290 0.000 1.007 118 K HN 0.453 nan 8.250 nan 0.000 0.478 119 V N 3.052 122.833 119.914 -0.223 0.000 3.590 119 V HA 0.249 4.369 4.120 0.000 0.000 0.265 119 V C 0.843 176.865 176.094 -0.120 0.000 1.239 119 V CA 0.709 62.928 62.300 -0.134 0.000 1.117 119 V CB 0.062 31.827 31.823 -0.096 0.000 0.818 119 V HN 1.046 nan 8.190 nan 0.000 0.451 120 G N -0.204 108.512 108.800 -0.140 0.000 2.333 120 G HA2 0.354 4.314 3.960 0.000 0.000 0.288 120 G HA3 0.354 4.314 3.960 0.000 0.000 0.288 120 G C -1.803 173.037 174.900 -0.099 0.000 1.286 120 G CA -0.676 44.362 45.100 -0.104 0.000 0.865 120 G HN 0.111 nan 8.290 nan 0.000 0.506 121 E N -0.181 119.977 120.200 -0.070 0.000 2.292 121 E HA 0.337 4.687 4.350 0.000 0.000 0.272 121 E C -0.939 175.639 176.600 -0.036 0.000 0.881 121 E CA -0.672 55.694 56.400 -0.058 0.000 0.754 121 E CB 2.783 32.450 29.700 -0.055 0.000 1.201 121 E HN 0.516 nan 8.360 nan 0.000 0.425 122 Q N 3.142 122.926 119.800 -0.028 0.000 2.337 122 Q HA 0.095 4.435 4.340 0.000 0.000 0.255 122 Q C -0.650 175.352 176.000 0.003 0.000 0.997 122 Q CA -0.172 55.625 55.803 -0.010 0.000 0.925 122 Q CB 0.667 29.403 28.738 -0.003 0.000 1.212 122 Q HN 0.433 nan 8.270 nan 0.000 0.436 123 Q N 1.971 121.777 119.800 0.009 0.000 2.352 123 Q HA 0.404 4.744 4.340 0.000 0.000 0.260 123 Q C -0.166 175.867 176.000 0.054 0.000 0.976 123 Q CA 0.106 55.925 55.803 0.025 0.000 0.881 123 Q CB 1.257 30.006 28.738 0.019 0.000 1.235 123 Q HN 0.762 nan 8.270 nan 0.000 0.419 124 G N 1.225 110.079 108.800 0.090 0.000 2.658 124 G HA2 0.680 4.640 3.960 0.000 0.000 0.292 124 G HA3 0.680 4.640 3.960 0.000 0.000 0.292 124 G C -1.452 173.546 174.900 0.163 0.000 1.320 124 G CA -0.612 44.575 45.100 0.145 0.000 0.933 124 G HN 0.386 nan 8.290 nan 0.000 0.476 125 R N -0.399 120.183 120.500 0.137 0.000 2.533 125 R HA 0.546 4.886 4.340 0.000 0.000 0.288 125 R C -1.062 175.238 176.300 0.002 0.000 1.039 125 R CA -0.831 55.323 56.100 0.090 0.000 0.909 125 R CB 1.720 32.043 30.300 0.039 0.000 1.195 125 R HN 0.496 nan 8.270 nan 0.000 0.438 126 K N 4.797 125.179 120.400 -0.030 0.000 2.339 126 K HA 0.549 4.869 4.320 0.000 0.000 0.264 126 K C -2.608 173.892 176.600 -0.167 0.000 0.986 126 K CA -2.185 53.937 56.287 -0.275 0.000 0.866 126 K CB 1.449 33.599 32.500 -0.583 0.000 1.103 126 K HN 0.260 nan 8.250 nan 0.000 0.441 127 P HA 0.162 nan 4.420 nan 0.000 0.269 127 P C -0.718 176.521 177.300 -0.101 0.000 1.209 127 P CA -0.238 62.800 63.100 -0.104 0.000 0.776 127 P CB 0.682 32.324 31.700 -0.098 0.000 0.876 128 R N 1.123 121.589 120.500 -0.057 0.000 3.018 128 R HA 0.766 5.106 4.340 0.000 0.000 0.243 128 R C -0.321 175.961 176.300 -0.029 0.000 1.315 128 R CA -1.167 54.909 56.100 -0.041 0.000 1.039 128 R CB 0.844 31.136 30.300 -0.014 0.000 1.315 128 R HN 0.466 nan 8.270 nan 0.000 0.492 129 A N 0.883 123.692 122.820 -0.018 0.000 2.346 129 A HA 0.400 4.720 4.320 0.000 0.000 0.252 129 A C 0.377 177.956 177.584 -0.009 0.000 1.089 129 A CA -0.089 51.940 52.037 -0.014 0.000 0.797 129 A CB 0.028 19.023 19.000 -0.008 0.000 1.047 129 A HN 0.770 nan 8.150 nan 0.000 0.494 130 M N -0.826 118.770 119.600 -0.008 0.000 2.818 130 M HA -0.185 4.295 4.480 0.000 0.000 0.204 130 M C 0.967 177.263 176.300 -0.006 0.000 0.552 130 M CA 1.355 56.652 55.300 -0.005 0.000 0.687 130 M CB -2.804 29.795 32.600 -0.001 0.000 2.512 130 M HN 2.461 nan 8.290 nan 0.000 0.563 131 G N 0.444 109.238 108.800 -0.010 0.000 2.179 131 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 131 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 131 G C 0.177 175.072 174.900 -0.009 0.000 1.010 131 G CA 0.932 46.025 45.100 -0.010 0.000 0.736 131 G HN 0.874 nan 8.290 nan 0.000 0.513 132 R N -0.046 120.449 120.500 -0.008 0.000 2.787 132 R HA 0.846 5.186 4.340 0.000 0.000 0.271 132 R C -0.292 176.004 176.300 -0.007 0.000 0.993 132 R CA 0.052 56.150 56.100 -0.003 0.000 0.993 132 R CB 1.617 31.918 30.300 0.003 0.000 1.155 132 R HN 0.829 nan 8.270 nan 0.000 0.486 133 A N 1.122 123.942 122.820 0.000 0.000 2.454 133 A HA 0.615 4.935 4.320 0.000 0.000 0.302 133 A C -1.145 176.454 177.584 0.024 0.000 1.079 133 A CA -0.582 51.456 52.037 0.001 0.000 0.731 133 A CB 1.796 20.793 19.000 -0.005 0.000 1.299 133 A HN 0.889 nan 8.150 nan 0.000 0.413 134 S N 0.149 115.876 115.700 0.045 0.000 2.661 134 S HA 0.841 5.311 4.470 0.000 0.000 0.285 134 S C 0.042 174.722 174.600 0.133 0.000 1.138 134 S CA -0.176 58.073 58.200 0.083 0.000 0.855 134 S CB 1.281 64.540 63.200 0.099 0.000 1.136 134 S HN 2.195 nan 8.310 nan 0.000 0.484 135 A N 1.059 123.959 122.820 0.133 0.000 2.498 135 A HA 0.413 4.733 4.320 0.000 0.000 0.239 135 A C -0.351 177.404 177.584 0.285 0.000 1.068 135 A CA -0.247 51.883 52.037 0.155 0.000 0.766 135 A CB -0.160 18.890 19.000 0.083 0.000 1.003 135 A HN 0.969 nan 8.150 nan 0.000 0.497 136 W N 4.226 125.524 121.300 -0.003 0.000 1.851 136 W HA 0.185 4.845 4.660 0.000 0.000 0.303 136 W C -1.170 175.345 176.519 -0.006 0.000 0.969 136 W CA -0.788 56.556 57.345 -0.003 0.000 1.537 136 W CB 0.642 30.101 29.460 -0.001 0.000 1.682 136 W HN 0.830 nan 8.180 nan 0.000 0.367 137 N N 1.161 119.836 118.700 -0.042 0.000 2.476 137 N HA 0.405 5.145 4.740 0.000 0.000 0.276 137 N C -0.588 174.854 175.510 -0.113 0.000 1.204 137 N CA -0.232 52.789 53.050 -0.049 0.000 0.974 137 N CB 1.621 40.086 38.487 -0.037 0.000 1.204 137 N HN -0.102 nan 8.380 nan 0.000 0.543 138 S N 0.874 116.534 115.700 -0.067 0.000 2.519 138 S HA 0.492 4.962 4.470 0.000 0.000 0.309 138 S C -2.568 171.992 174.600 -0.066 0.000 1.100 138 S CA -1.038 57.120 58.200 -0.070 0.000 1.059 138 S CB 1.963 65.143 63.200 -0.034 0.000 1.008 138 S HN 0.326 nan 8.310 nan 0.000 0.478 139 P HA 0.241 nan 4.420 nan 0.000 0.271 139 P C -0.949 176.315 177.300 -0.061 0.000 1.218 139 P CA -0.357 62.697 63.100 -0.077 0.000 0.780 139 P CB 0.411 32.075 31.700 -0.059 0.000 0.901 140 Q N 0.966 120.715 119.800 -0.085 0.000 2.341 140 Q HA 0.488 4.828 4.340 0.000 0.000 0.268 140 Q C -1.096 174.852 176.000 -0.085 0.000 1.013 140 Q CA -0.797 54.965 55.803 -0.067 0.000 0.798 140 Q CB 1.824 30.523 28.738 -0.066 0.000 1.253 140 Q HN 0.180 nan 8.270 nan 0.000 0.457 141 V N 2.040 121.934 119.914 -0.034 0.000 2.667 141 V HA 0.431 4.551 4.120 0.000 0.000 0.308 141 V C -0.613 175.478 176.094 -0.005 0.000 1.048 141 V CA -0.725 61.575 62.300 0.000 0.000 0.928 141 V CB 2.170 34.064 31.823 0.118 0.000 1.004 141 V HN 0.687 nan 8.190 nan 0.000 0.444 142 D N 1.161 121.569 120.400 0.014 0.000 2.350 142 D HA 0.759 5.399 4.640 0.000 0.000 0.238 142 D C -1.202 175.123 176.300 0.042 0.000 0.989 142 D CA -0.060 53.932 54.000 -0.013 0.000 0.921 142 D CB 2.264 43.035 40.800 -0.047 0.000 1.297 142 D HN 0.461 nan 8.370 nan 0.000 0.490 143 V N 0.912 120.803 119.914 -0.039 0.000 2.852 143 V HA 0.395 4.516 4.120 0.000 0.000 0.300 143 V C -1.686 174.348 176.094 -0.100 0.000 1.205 143 V CA -0.635 61.648 62.300 -0.028 0.000 0.940 143 V CB 1.815 33.537 31.823 -0.168 0.000 1.047 143 V HN 0.635 nan 8.190 nan 0.000 0.429 144 E N 6.129 126.298 120.200 -0.053 0.000 2.222 144 E HA 0.777 5.127 4.350 0.000 0.000 0.272 144 E C -1.279 175.325 176.600 0.007 0.000 0.982 144 E CA -0.995 55.356 56.400 -0.082 0.000 0.842 144 E CB 2.782 32.428 29.700 -0.089 0.000 1.144 144 E HN 0.547 nan 8.360 nan 0.000 0.397 145 L N 2.237 123.533 121.223 0.122 0.000 2.493 145 L HA 0.510 4.850 4.340 0.000 0.000 0.265 145 L C -1.893 175.097 176.870 0.201 0.000 0.954 145 L CA -0.601 54.308 54.840 0.116 0.000 0.844 145 L CB 1.872 43.965 42.059 0.056 0.000 1.302 145 L HN 0.740 nan 8.230 nan 0.000 0.405 146 I N 6.026 126.697 120.570 0.168 0.000 2.439 146 I HA 0.376 4.546 4.170 0.000 0.000 0.283 146 I C -0.773 175.366 176.117 0.037 0.000 1.023 146 I CA -0.533 60.835 61.300 0.114 0.000 1.100 146 I CB 1.692 39.786 38.000 0.158 0.000 1.238 146 I HN 0.467 nan 8.210 nan 0.000 0.445 147 L N 5.940 127.143 121.223 -0.034 0.000 2.357 147 L HA 0.528 4.868 4.340 0.000 0.000 0.273 147 L C -0.002 176.786 176.870 -0.136 0.000 1.080 147 L CA -0.209 54.583 54.840 -0.081 0.000 0.803 147 L CB 1.434 43.420 42.059 -0.122 0.000 1.174 147 L HN 0.614 nan 8.230 nan 0.000 0.443 148 E N 1.553 121.688 120.200 -0.109 0.000 2.331 148 E HA 0.253 4.603 4.350 0.000 0.000 0.275 148 E C -1.258 175.299 176.600 -0.072 0.000 0.895 148 E CA -0.723 55.615 56.400 -0.103 0.000 0.753 148 E CB 1.822 31.497 29.700 -0.042 0.000 1.216 148 E HN 0.525 nan 8.360 nan 0.000 0.434 149 E N 3.319 123.495 120.200 -0.041 0.000 2.384 149 E HA 0.114 4.464 4.350 0.000 0.000 0.266 149 E C -1.990 174.629 176.600 0.030 0.000 1.012 149 E CA -1.262 55.159 56.400 0.036 0.000 0.901 149 E CB 0.353 30.131 29.700 0.131 0.000 0.967 149 E HN 0.348 nan 8.360 nan 0.000 0.435 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.115 63.100 0.024 0.000 0.800 150 P CB 0.000 31.716 31.700 0.027 0.000 0.726