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 2erx_1_A DATA FIRST_RESID 6 DATA SEQUENCE NDYRVAVFGA GGVGKSSLVL RFVKGTFRES YIPTVEDTYR QVISCDKSIC DATA SEQUENCE TLQITDTTGS HQFPAMQRLS ISKGHAFILV YSITSRQSLE ELKPIYEQIC DATA SEQUENCE EIKGXXXSIP IMLVGNKCDE SPSREVQSSE AEALARTWKC AFMETSAKLN DATA SEQUENCE HNVKELFQEL LNLEKRRTVS L 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.554 175.510 0.073 0.000 1.280 6 N CA 0.000 53.084 53.050 0.057 0.000 0.885 6 N CB 0.000 38.518 38.487 0.052 0.000 1.341 7 D N -0.976 119.487 120.400 0.107 0.000 2.552 7 D HA 0.275 4.926 4.640 0.019 0.000 0.239 7 D C -1.384 175.048 176.300 0.220 0.000 1.139 7 D CA -0.366 53.716 54.000 0.137 0.000 0.914 7 D CB 0.883 41.745 40.800 0.103 0.000 1.461 7 D HN 0.173 nan 8.370 nan 0.000 0.462 8 Y N 0.260 120.621 120.300 0.102 0.000 2.331 8 Y HA 0.467 5.025 4.550 0.014 0.000 0.338 8 Y C -0.357 175.670 175.900 0.213 0.000 0.976 8 Y CA -0.656 57.529 58.100 0.142 0.000 1.137 8 Y CB 1.163 39.639 38.460 0.026 0.000 1.172 8 Y HN 0.171 nan 8.280 nan 0.000 0.478 9 R N 5.160 125.621 120.500 -0.066 0.000 2.295 9 R HA 0.596 4.947 4.340 0.019 0.000 0.324 9 R C -1.493 174.626 176.300 -0.302 0.000 0.968 9 R CA -0.922 55.075 56.100 -0.171 0.000 0.837 9 R CB 1.696 31.821 30.300 -0.292 0.000 1.133 9 R HN 0.416 nan 8.270 nan 0.000 0.450 10 V N 2.350 122.188 119.914 -0.127 0.000 2.459 10 V HA 0.627 4.758 4.120 0.019 0.000 0.295 10 V C -0.175 175.854 176.094 -0.109 0.000 1.029 10 V CA -0.742 61.487 62.300 -0.118 0.000 0.874 10 V CB 1.707 33.591 31.823 0.103 0.000 0.985 10 V HN 0.900 nan 8.190 nan 0.000 0.438 11 A N 4.478 127.197 122.820 -0.168 0.000 2.350 11 A HA 0.892 5.224 4.320 0.019 0.000 0.324 11 A C -0.939 176.587 177.584 -0.097 0.000 1.118 11 A CA -0.575 51.387 52.037 -0.124 0.000 0.783 11 A CB 1.745 20.738 19.000 -0.013 0.000 1.236 11 A HN 0.656 nan 8.150 nan 0.000 0.457 12 V N 2.362 122.112 119.914 -0.274 0.000 2.409 12 V HA 0.567 4.698 4.120 0.019 0.000 0.291 12 V C -0.954 174.944 176.094 -0.326 0.000 1.020 12 V CA -0.138 62.081 62.300 -0.134 0.000 0.848 12 V CB 0.614 32.433 31.823 -0.007 0.000 0.990 12 V HN 0.749 nan 8.190 nan 0.000 0.430 13 F N 1.964 122.000 119.950 0.144 0.000 2.579 13 F HA 0.975 5.512 4.527 0.017 0.000 0.324 13 F C 0.702 176.574 175.800 0.120 0.000 1.058 13 F CA -0.191 57.880 58.000 0.118 0.000 0.944 13 F CB 2.578 41.641 39.000 0.104 0.000 1.245 13 F HN 0.766 nan 8.300 nan 0.000 0.477 14 G N 0.070 109.052 108.800 0.304 0.000 2.350 14 G HA2 0.487 4.459 3.960 0.019 0.000 0.304 14 G HA3 0.487 4.459 3.960 0.019 0.000 0.304 14 G C -1.752 173.249 174.900 0.169 0.000 1.421 14 G CA -0.472 44.764 45.100 0.227 0.000 0.934 14 G HN 0.872 nan 8.290 nan 0.000 0.632 15 A N -0.605 122.310 122.820 0.158 0.000 2.429 15 A HA 0.667 4.998 4.320 0.019 0.000 0.242 15 A C 1.333 178.991 177.584 0.124 0.000 1.088 15 A CA 0.896 53.014 52.037 0.135 0.000 0.784 15 A CB -0.053 19.034 19.000 0.145 0.000 1.038 15 A HN 2.326 nan 8.150 nan 0.000 0.501 16 G N -1.233 107.643 108.800 0.127 0.000 2.380 16 G HA2 0.518 4.489 3.960 0.019 0.000 0.242 16 G HA3 0.518 4.489 3.960 0.019 0.000 0.242 16 G C 1.148 176.061 174.900 0.022 0.000 1.298 16 G CA 0.438 45.614 45.100 0.126 0.000 0.878 16 G HN 2.312 nan 8.290 nan 0.000 0.542 17 G N -0.163 108.612 108.800 -0.043 0.000 2.176 17 G HA2 -0.217 3.755 3.960 0.019 0.000 0.253 17 G HA3 -0.217 3.755 3.960 0.019 0.000 0.253 17 G C 1.238 176.104 174.900 -0.057 0.000 0.979 17 G CA 0.827 45.803 45.100 -0.205 0.000 0.641 17 G HN 1.943 nan 8.290 nan 0.000 0.530 18 V N -2.240 117.689 119.914 0.025 0.000 2.871 18 V HA 0.532 4.663 4.120 0.019 0.000 0.256 18 V C 1.917 178.040 176.094 0.048 0.000 1.082 18 V CA 1.832 64.159 62.300 0.044 0.000 1.105 18 V CB -0.085 31.785 31.823 0.078 0.000 0.713 18 V HN 2.268 nan 8.190 nan 0.000 0.473 19 G N 0.055 108.901 108.800 0.076 0.000 2.145 19 G HA2 -0.196 3.776 3.960 0.019 0.000 0.145 19 G HA3 -0.196 3.776 3.960 0.019 0.000 0.145 19 G C 0.522 175.487 174.900 0.108 0.000 1.017 19 G CA 0.270 45.432 45.100 0.103 0.000 0.682 19 G HN 0.475 nan 8.290 nan 0.000 0.504 20 K N 0.591 121.055 120.400 0.107 0.000 2.001 20 K HA -0.088 4.243 4.320 0.019 0.000 0.214 20 K C 2.633 179.302 176.600 0.115 0.000 1.050 20 K CA 1.902 58.252 56.287 0.106 0.000 0.934 20 K CB -0.335 32.225 32.500 0.099 0.000 0.718 20 K HN 0.285 nan 8.250 nan 0.000 0.443 21 S N 0.863 116.635 115.700 0.119 0.000 2.370 21 S HA -0.123 4.358 4.470 0.019 0.000 0.226 21 S C 2.150 176.802 174.600 0.086 0.000 1.033 21 S CA 1.473 59.737 58.200 0.106 0.000 1.011 21 S CB -0.211 63.053 63.200 0.107 0.000 0.852 21 S HN 0.229 nan 8.310 nan 0.000 0.457 22 S N 1.640 117.409 115.700 0.115 0.000 2.382 22 S HA 0.024 4.505 4.470 0.019 0.000 0.228 22 S C 1.789 176.495 174.600 0.176 0.000 1.027 22 S CA 0.881 59.175 58.200 0.157 0.000 0.991 22 S CB -0.392 62.964 63.200 0.259 0.000 0.823 22 S HN 0.349 nan 8.310 nan 0.000 0.469 23 L N 0.860 122.179 121.223 0.161 0.000 2.027 23 L HA -0.075 4.276 4.340 0.019 0.000 0.206 23 L C 2.350 179.353 176.870 0.221 0.000 1.074 23 L CA 0.847 55.798 54.840 0.185 0.000 0.745 23 L CB -0.653 41.501 42.059 0.158 0.000 0.898 23 L HN 0.190 nan 8.230 nan 0.000 0.433 24 V N 0.116 120.129 119.914 0.165 0.000 2.295 24 V HA -0.304 3.828 4.120 0.019 0.000 0.246 24 V C 2.374 178.406 176.094 -0.103 0.000 1.049 24 V CA 1.759 64.102 62.300 0.071 0.000 1.024 24 V CB -0.440 31.406 31.823 0.038 0.000 0.648 24 V HN 0.339 nan 8.190 nan 0.000 0.447 25 L N -0.498 120.648 121.223 -0.128 0.000 2.093 25 L HA -0.165 4.186 4.340 0.019 0.000 0.208 25 L C 2.732 179.566 176.870 -0.061 0.000 1.085 25 L CA 1.468 56.205 54.840 -0.172 0.000 0.755 25 L CB -0.536 41.460 42.059 -0.105 0.000 0.904 25 L HN 0.253 nan 8.230 nan 0.000 0.435 26 R N 0.206 120.737 120.500 0.052 0.000 2.073 26 R HA -0.224 4.128 4.340 0.019 0.000 0.234 26 R C 2.167 178.497 176.300 0.051 0.000 1.134 26 R CA 1.732 57.880 56.100 0.081 0.000 0.952 26 R CB -0.815 29.570 30.300 0.141 0.000 0.850 26 R HN 0.245 nan 8.270 nan 0.000 0.433 27 F N -0.334 119.560 119.950 -0.092 0.000 2.113 27 F HA -0.094 4.444 4.527 0.019 0.000 0.297 27 F C 1.802 177.455 175.800 -0.245 0.000 1.103 27 F CA 1.513 59.397 58.000 -0.194 0.000 1.248 27 F CB -0.289 38.463 39.000 -0.413 0.000 0.999 27 F HN -0.115 nan 8.300 nan 0.000 0.475 28 V N -0.079 119.616 119.914 -0.366 0.000 2.446 28 V HA -0.111 4.020 4.120 0.019 0.000 0.244 28 V C 2.043 177.955 176.094 -0.303 0.000 1.039 28 V CA 1.586 63.631 62.300 -0.425 0.000 1.045 28 V CB -0.375 31.249 31.823 -0.332 0.000 0.681 28 V HN 0.163 nan 8.190 nan 0.000 0.459 29 K N -0.606 119.662 120.400 -0.220 0.000 2.370 29 K HA 0.327 4.658 4.320 0.019 0.000 0.194 29 K C 1.571 178.111 176.600 -0.099 0.000 1.070 29 K CA 0.883 57.086 56.287 -0.140 0.000 0.998 29 K CB 0.699 33.132 32.500 -0.112 0.000 0.911 29 K HN 0.475 nan 8.250 nan 0.000 0.533 30 G N 2.318 111.063 108.800 -0.090 0.000 2.176 30 G HA2 -0.283 3.689 3.960 0.019 0.000 0.253 30 G HA3 -0.283 3.689 3.960 0.019 0.000 0.253 30 G C 0.386 175.290 174.900 0.007 0.000 0.979 30 G CA 0.885 45.958 45.100 -0.045 0.000 0.641 30 G HN 0.426 nan 8.290 nan 0.000 0.530 31 T N -2.042 112.522 114.554 0.017 0.000 2.912 31 T HA 0.760 5.121 4.350 0.019 0.000 0.280 31 T C -0.597 174.196 174.700 0.154 0.000 0.989 31 T CA -0.571 61.564 62.100 0.058 0.000 0.995 31 T CB 2.668 71.546 68.868 0.015 0.000 1.077 31 T HN 1.217 nan 8.240 nan 0.000 0.531 32 F N 1.028 120.977 119.950 -0.001 0.000 2.596 32 F HA 0.605 5.143 4.527 0.018 0.000 0.311 32 F C -0.973 174.837 175.800 0.016 0.000 1.116 32 F CA -1.059 56.948 58.000 0.011 0.000 0.957 32 F CB 1.812 40.821 39.000 0.016 0.000 1.250 32 F HN 0.948 nan 8.300 nan 0.000 0.444 33 R N 4.408 124.421 120.500 -0.812 0.000 2.621 33 R HA 0.504 4.856 4.340 0.019 0.000 0.292 33 R C -0.292 175.507 176.300 -0.835 0.000 0.969 33 R CA -0.774 54.978 56.100 -0.580 0.000 0.887 33 R CB 1.858 31.993 30.300 -0.275 0.000 1.180 33 R HN 0.566 nan 8.270 nan 0.000 0.450 34 E N 1.184 121.158 120.200 -0.377 0.000 2.216 34 E HA 0.001 4.362 4.350 0.019 0.000 0.192 34 E C -0.115 176.431 176.600 -0.089 0.000 0.988 34 E CA 0.577 56.877 56.400 -0.167 0.000 0.834 34 E CB 0.201 29.913 29.700 0.020 0.000 0.772 34 E HN 0.572 nan 8.360 nan 0.000 0.479 35 S N 1.289 116.939 115.700 -0.083 0.000 2.549 35 S HA 0.029 4.511 4.470 0.019 0.000 0.283 35 S C -0.300 174.324 174.600 0.039 0.000 1.320 35 S CA -0.299 57.896 58.200 -0.008 0.000 1.058 35 S CB 0.259 63.447 63.200 -0.020 0.000 0.882 35 S HN 0.162 nan 8.310 nan 0.000 0.498 36 Y N 3.962 124.237 120.300 -0.042 0.000 2.350 36 Y HA 0.491 5.052 4.550 0.018 0.000 0.340 36 Y C -0.597 175.296 175.900 -0.012 0.000 1.006 36 Y CA -1.233 56.853 58.100 -0.023 0.000 1.166 36 Y CB 0.090 38.552 38.460 0.003 0.000 1.168 36 Y HN 0.506 nan 8.280 nan 0.000 0.502 37 I N 9.689 130.068 120.570 -0.319 0.000 2.437 37 I HA 0.298 4.479 4.170 0.019 0.000 0.279 37 I C -2.269 173.553 176.117 -0.492 0.000 1.028 37 I CA -2.083 58.989 61.300 -0.380 0.000 1.142 37 I CB 1.244 39.152 38.000 -0.154 0.000 1.266 37 I HN 0.515 nan 8.210 nan 0.000 0.461 38 P HA 0.064 nan 4.420 nan 0.000 0.265 38 P C -0.416 176.802 177.300 -0.136 0.000 1.187 38 P CA 0.256 63.122 63.100 -0.390 0.000 0.766 38 P CB 0.455 31.989 31.700 -0.276 0.000 0.820 39 T N 1.203 115.739 114.554 -0.029 0.000 2.895 39 T HA 0.304 4.665 4.350 0.019 0.000 0.283 39 T C 1.211 175.893 174.700 -0.030 0.000 1.014 39 T CA -0.627 61.462 62.100 -0.019 0.000 1.037 39 T CB 1.607 70.486 68.868 0.019 0.000 1.006 39 T HN -0.026 nan 8.240 nan 0.000 0.468 40 V N 0.781 120.637 119.914 -0.095 0.000 2.484 40 V HA 0.317 4.448 4.120 0.019 0.000 0.236 40 V C 0.529 176.479 176.094 -0.240 0.000 1.062 40 V CA 0.611 62.773 62.300 -0.230 0.000 1.081 40 V CB -0.053 31.590 31.823 -0.300 0.000 0.751 40 V HN 0.947 nan 8.190 nan 0.000 0.484 41 E N -0.114 119.974 120.200 -0.187 0.000 2.506 41 E HA 0.281 4.642 4.350 0.019 0.000 0.308 41 E C -2.169 174.349 176.600 -0.137 0.000 0.931 41 E CA -0.427 55.884 56.400 -0.149 0.000 0.800 41 E CB 1.362 30.960 29.700 -0.169 0.000 1.292 41 E HN 0.319 nan 8.360 nan 0.000 0.401 42 D N 1.994 122.323 120.400 -0.118 0.000 2.433 42 D HA 0.474 5.125 4.640 0.019 0.000 0.236 42 D C -0.629 175.522 176.300 -0.248 0.000 1.026 42 D CA -0.264 53.612 54.000 -0.207 0.000 0.884 42 D CB 2.084 42.776 40.800 -0.180 0.000 1.384 42 D HN 0.434 nan 8.370 nan 0.000 0.477 43 T N -1.707 112.594 114.554 -0.420 0.000 2.906 43 T HA 0.737 5.099 4.350 0.019 0.000 0.295 43 T C -1.249 173.116 174.700 -0.558 0.000 1.061 43 T CA -0.662 61.251 62.100 -0.312 0.000 1.000 43 T CB 1.035 69.808 68.868 -0.159 0.000 1.103 43 T HN 0.260 nan 8.240 nan 0.000 0.486 44 Y N -0.183 120.110 120.300 -0.012 0.000 2.492 44 Y HA 0.655 5.216 4.550 0.018 0.000 0.346 44 Y C 0.440 176.337 175.900 -0.005 0.000 0.997 44 Y CA -1.198 56.894 58.100 -0.013 0.000 1.025 44 Y CB 2.291 40.744 38.460 -0.012 0.000 1.263 44 Y HN 0.549 nan 8.280 nan 0.000 0.454 45 R N 1.691 122.268 120.500 0.128 0.000 2.664 45 R HA 0.550 4.901 4.340 0.019 0.000 0.286 45 R C -1.195 175.137 176.300 0.052 0.000 0.967 45 R CA -1.043 55.104 56.100 0.079 0.000 0.933 45 R CB 2.351 32.677 30.300 0.043 0.000 1.146 45 R HN 0.715 nan 8.270 nan 0.000 0.468 46 Q N 1.662 121.485 119.800 0.039 0.000 2.315 46 Q HA 0.292 4.643 4.340 0.019 0.000 0.273 46 Q C -1.351 174.656 176.000 0.011 0.000 1.053 46 Q CA -0.710 55.090 55.803 -0.005 0.000 0.817 46 Q CB 2.458 31.169 28.738 -0.046 0.000 1.326 46 Q HN 0.365 nan 8.270 nan 0.000 0.423 47 V N 5.530 125.439 119.914 -0.008 0.000 2.572 47 V HA 0.255 4.387 4.120 0.019 0.000 0.291 47 V C 0.394 176.490 176.094 0.003 0.000 1.039 47 V CA 0.318 62.619 62.300 0.001 0.000 1.055 47 V CB 0.185 32.002 31.823 -0.010 0.000 0.969 47 V HN 0.669 nan 8.190 nan 0.000 0.482 48 I N 1.857 122.437 120.570 0.016 0.000 3.322 48 I HA 0.813 4.994 4.170 0.019 0.000 0.313 48 I C -0.035 176.083 176.117 0.001 0.000 1.129 48 I CA -0.876 60.432 61.300 0.013 0.000 0.963 48 I CB 2.428 40.444 38.000 0.028 0.000 1.273 48 I HN 0.516 nan 8.210 nan 0.000 0.473 49 S N 1.009 116.704 115.700 -0.009 0.000 2.508 49 S HA 0.621 5.102 4.470 0.019 0.000 0.284 49 S C -0.634 173.946 174.600 -0.032 0.000 1.192 49 S CA -0.574 57.615 58.200 -0.017 0.000 1.070 49 S CB 1.197 64.386 63.200 -0.018 0.000 1.004 49 S HN 0.836 nan 8.310 nan 0.000 0.493 50 C N 3.299 122.584 119.300 -0.026 0.000 2.442 50 C HA 0.675 5.146 4.460 0.019 0.000 0.335 50 C C 0.789 175.763 174.990 -0.026 0.000 1.134 50 C CA 1.077 60.073 59.018 -0.036 0.000 1.344 50 C CB -0.477 27.252 27.740 -0.018 0.000 1.956 50 C HN 1.373 nan 8.230 nan 0.000 0.438 51 D N 2.386 122.766 120.400 -0.033 0.000 3.452 51 D HA -0.163 4.488 4.640 0.019 0.000 0.164 51 D C 0.647 176.937 176.300 -0.017 0.000 1.074 51 D CA 1.620 55.607 54.000 -0.023 0.000 1.069 51 D CB -1.122 39.668 40.800 -0.016 0.000 0.527 51 D HN 1.710 nan 8.370 nan 0.000 0.558 52 K N -0.008 120.385 120.400 -0.011 0.000 3.101 52 K HA 0.715 5.046 4.320 0.019 0.000 0.229 52 K C 0.396 176.992 176.600 -0.007 0.000 1.232 52 K CA 1.354 57.636 56.287 -0.009 0.000 1.210 52 K CB 0.333 32.829 32.500 -0.006 0.000 1.284 52 K HN 1.409 nan 8.250 nan 0.000 0.448 53 S N -0.884 114.812 115.700 -0.007 0.000 2.724 53 S HA 0.720 5.201 4.470 0.019 0.000 0.278 53 S C -1.825 172.773 174.600 -0.004 0.000 1.190 53 S CA -0.399 57.798 58.200 -0.004 0.000 0.860 53 S CB 0.849 64.049 63.200 -0.001 0.000 1.206 53 S HN 0.528 nan 8.310 nan 0.000 0.507 54 I N 1.589 122.159 120.570 0.000 0.000 2.569 54 I HA 0.734 4.916 4.170 0.019 0.000 0.296 54 I C -0.380 175.743 176.117 0.010 0.000 1.028 54 I CA -0.275 61.026 61.300 0.002 0.000 1.082 54 I CB 1.251 39.251 38.000 0.001 0.000 1.264 54 I HN 1.014 nan 8.210 nan 0.000 0.429 55 C N 2.624 121.934 119.300 0.017 0.000 3.335 55 C HA 0.861 5.333 4.460 0.019 0.000 0.356 55 C C -0.089 174.925 174.990 0.041 0.000 1.570 55 C CA -0.333 58.704 59.018 0.032 0.000 1.271 55 C CB 1.239 29.005 27.740 0.043 0.000 1.873 55 C HN 0.808 nan 8.230 nan 0.000 0.439 56 T N -0.204 114.384 114.554 0.058 0.000 2.895 56 T HA 0.626 4.987 4.350 0.019 0.000 0.283 56 T C -0.794 173.973 174.700 0.111 0.000 1.014 56 T CA -0.444 61.696 62.100 0.066 0.000 1.037 56 T CB 1.378 70.277 68.868 0.052 0.000 1.006 56 T HN 1.335 nan 8.240 nan 0.000 0.468 57 L N 1.946 123.242 121.223 0.121 0.000 2.275 57 L HA 0.476 4.827 4.340 0.019 0.000 0.288 57 L C -0.046 176.907 176.870 0.138 0.000 1.046 57 L CA -0.255 54.691 54.840 0.178 0.000 0.805 57 L CB 1.185 43.357 42.059 0.188 0.000 1.193 57 L HN 0.880 nan 8.230 nan 0.000 0.426 58 Q N 5.485 125.363 119.800 0.130 0.000 2.325 58 Q HA 0.497 4.848 4.340 0.019 0.000 0.262 58 Q C -1.471 174.585 176.000 0.092 0.000 0.968 58 Q CA -0.527 55.329 55.803 0.087 0.000 0.877 58 Q CB 1.187 29.950 28.738 0.041 0.000 1.253 58 Q HN 0.780 nan 8.270 nan 0.000 0.448 59 I N 3.138 123.783 120.570 0.125 0.000 2.339 59 I HA 0.266 4.447 4.170 0.019 0.000 0.290 59 I C -0.296 175.891 176.117 0.117 0.000 0.994 59 I CA -0.551 60.837 61.300 0.146 0.000 1.191 59 I CB 2.053 40.178 38.000 0.208 0.000 1.343 59 I HN 0.475 nan 8.210 nan 0.000 0.458 60 T N 3.923 118.498 114.554 0.035 0.000 2.743 60 T HA 0.152 4.513 4.350 0.019 0.000 0.292 60 T C -0.438 174.238 174.700 -0.040 0.000 0.972 60 T CA -0.303 61.782 62.100 -0.026 0.000 0.967 60 T CB 0.726 69.542 68.868 -0.086 0.000 0.926 60 T HN 0.428 nan 8.240 nan 0.000 0.459 61 D N 3.471 123.880 120.400 0.015 0.000 2.412 61 D HA 0.283 4.934 4.640 0.019 0.000 0.224 61 D C 0.604 176.874 176.300 -0.049 0.000 1.093 61 D CA -0.372 53.644 54.000 0.026 0.000 0.850 61 D CB 0.673 41.576 40.800 0.171 0.000 1.046 61 D HN 0.521 nan 8.370 nan 0.000 0.507 62 T N 0.501 114.978 114.554 -0.128 0.000 2.862 62 T HA 0.446 4.807 4.350 0.019 0.000 0.276 62 T C 0.508 175.200 174.700 -0.013 0.000 0.974 62 T CA -0.732 61.300 62.100 -0.114 0.000 0.966 62 T CB 1.295 70.026 68.868 -0.229 0.000 1.072 62 T HN 0.230 nan 8.240 nan 0.000 0.538 63 T N -0.983 113.585 114.554 0.024 0.000 2.909 63 T HA 0.510 4.871 4.350 0.019 0.000 0.286 63 T C 1.430 176.203 174.700 0.120 0.000 1.002 63 T CA -0.090 62.061 62.100 0.086 0.000 1.074 63 T CB 0.462 69.394 68.868 0.105 0.000 0.984 63 T HN 0.837 nan 8.240 nan 0.000 0.495 64 G N 2.103 110.979 108.800 0.127 0.000 2.985 64 G HA2 0.120 4.091 3.960 0.019 0.000 0.209 64 G HA3 0.120 4.091 3.960 0.019 0.000 0.209 64 G C 0.690 175.626 174.900 0.060 0.000 1.165 64 G CA 0.028 45.181 45.100 0.088 0.000 0.776 64 G HN 0.746 nan 8.290 nan 0.000 0.541 65 S N -0.154 115.638 115.700 0.154 0.000 2.562 65 S HA 0.113 4.594 4.470 0.019 0.000 0.281 65 S C 0.908 175.575 174.600 0.112 0.000 1.333 65 S CA -0.370 57.953 58.200 0.205 0.000 1.052 65 S CB 0.436 63.813 63.200 0.295 0.000 0.884 65 S HN 0.442 nan 8.310 nan 0.000 0.506 66 H N 2.915 122.040 119.070 0.091 0.000 2.524 66 H HA 0.271 4.838 4.556 0.019 0.000 0.280 66 H C 1.848 177.167 175.328 -0.016 0.000 1.018 66 H CA 0.809 56.892 56.048 0.058 0.000 1.165 66 H CB -0.266 29.517 29.762 0.034 0.000 1.411 66 H HN 0.732 nan 8.280 nan 0.000 0.569 67 Q N 0.307 120.092 119.800 -0.025 0.000 2.403 67 Q HA 0.194 4.545 4.340 0.019 0.000 0.203 67 Q C 0.067 175.754 176.000 -0.523 0.000 0.932 67 Q CA 0.332 55.937 55.803 -0.330 0.000 0.945 67 Q CB -0.498 27.916 28.738 -0.540 0.000 1.045 67 Q HN 0.500 nan 8.270 nan 0.000 0.511 68 F N 0.101 120.087 119.950 0.059 0.000 2.597 68 F HA 0.283 4.821 4.527 0.018 0.000 0.336 68 F C -1.594 174.232 175.800 0.043 0.000 1.432 68 F CA -2.096 55.931 58.000 0.045 0.000 1.120 68 F CB 1.990 41.015 39.000 0.042 0.000 1.253 68 F HN 0.047 nan 8.300 nan 0.000 0.546 69 P HA -0.208 nan 4.420 nan 0.000 0.217 69 P C 1.654 179.008 177.300 0.090 0.000 1.150 69 P CA 1.609 64.768 63.100 0.098 0.000 0.832 69 P CB 0.314 32.048 31.700 0.056 0.000 0.787 70 A N 0.136 123.012 122.820 0.092 0.000 1.902 70 A HA -0.172 4.159 4.320 0.019 0.000 0.217 70 A C 2.455 180.089 177.584 0.084 0.000 1.181 70 A CA 2.042 54.123 52.037 0.072 0.000 0.623 70 A CB -1.531 17.507 19.000 0.064 0.000 0.818 70 A HN 0.151 nan 8.150 nan 0.000 0.443 71 M N -0.596 119.076 119.600 0.120 0.000 2.108 71 M HA -0.234 4.257 4.480 0.019 0.000 0.261 71 M C 2.161 178.526 176.300 0.109 0.000 1.066 71 M CA 1.895 57.252 55.300 0.095 0.000 1.107 71 M CB -0.260 32.392 32.600 0.086 0.000 1.356 71 M HN 0.445 nan 8.290 nan 0.000 0.406 72 Q N 0.162 120.050 119.800 0.146 0.000 2.079 72 Q HA -0.161 4.190 4.340 0.019 0.000 0.200 72 Q C 2.034 178.114 176.000 0.133 0.000 0.974 72 Q CA 1.602 57.524 55.803 0.199 0.000 0.840 72 Q CB -0.598 28.252 28.738 0.187 0.000 0.898 72 Q HN 0.629 nan 8.270 nan 0.000 0.430 73 R N 0.350 120.886 120.500 0.060 0.000 2.092 73 R HA 0.007 4.358 4.340 0.019 0.000 0.231 73 R C 2.519 178.841 176.300 0.037 0.000 1.119 73 R CA 0.700 56.807 56.100 0.013 0.000 0.970 73 R CB -0.279 30.017 30.300 -0.007 0.000 0.864 73 R HN 0.188 nan 8.270 nan 0.000 0.440 74 L N 0.097 121.352 121.223 0.053 0.000 2.046 74 L HA -0.173 4.179 4.340 0.019 0.000 0.208 74 L C 2.288 179.202 176.870 0.074 0.000 1.077 74 L CA 1.169 56.037 54.840 0.047 0.000 0.747 74 L CB -0.282 41.797 42.059 0.035 0.000 0.896 74 L HN 0.158 nan 8.230 nan 0.000 0.432 75 S N -0.029 115.746 115.700 0.125 0.000 2.382 75 S HA -0.129 4.353 4.470 0.019 0.000 0.228 75 S C 1.913 176.705 174.600 0.321 0.000 1.027 75 S CA 1.169 59.482 58.200 0.189 0.000 0.991 75 S CB -0.216 63.117 63.200 0.221 0.000 0.823 75 S HN 0.298 nan 8.310 nan 0.000 0.469 76 I N 0.747 121.502 120.570 0.308 0.000 2.202 76 I HA -0.148 4.033 4.170 0.019 0.000 0.242 76 I C 2.663 178.912 176.117 0.220 0.000 1.091 76 I CA 1.003 62.463 61.300 0.266 0.000 1.368 76 I CB -0.429 37.512 38.000 -0.098 0.000 1.058 76 I HN 0.280 nan 8.210 nan 0.000 0.410 77 S N 0.816 116.573 115.700 0.094 0.000 2.370 77 S HA -0.212 4.270 4.470 0.019 0.000 0.226 77 S C 1.973 176.590 174.600 0.028 0.000 1.033 77 S CA 1.622 59.851 58.200 0.047 0.000 1.011 77 S CB -0.104 63.105 63.200 0.015 0.000 0.852 77 S HN 0.344 nan 8.310 nan 0.000 0.457 78 K N 0.418 120.824 120.400 0.009 0.000 2.365 78 K HA 0.139 4.470 4.320 0.019 0.000 0.197 78 K C 1.090 177.554 176.600 -0.227 0.000 1.042 78 K CA 0.384 56.615 56.287 -0.093 0.000 0.987 78 K CB -0.197 32.257 32.500 -0.076 0.000 0.779 78 K HN 0.391 nan 8.250 nan 0.000 0.484 79 G N -0.245 108.490 108.800 -0.108 0.000 2.483 79 G HA2 -0.025 3.946 3.960 0.019 0.000 0.248 79 G HA3 -0.025 3.946 3.960 0.019 0.000 0.248 79 G C -0.346 174.270 174.900 -0.472 0.000 1.248 79 G CA -0.261 44.627 45.100 -0.353 0.000 0.838 79 G HN 0.313 nan 8.290 nan 0.000 0.566 80 H N 0.778 119.555 119.070 -0.489 0.000 2.520 80 H HA 0.447 5.011 4.556 0.013 0.000 0.279 80 H C 1.227 176.286 175.328 -0.449 0.000 0.990 80 H CA 0.792 56.569 56.048 -0.452 0.000 1.288 80 H CB 0.698 30.010 29.762 -0.750 0.000 1.446 80 H HN 0.651 nan 8.280 nan 0.000 0.538 81 A N 0.300 122.760 122.820 -0.600 0.000 2.572 81 A HA 0.578 4.909 4.320 0.019 0.000 0.295 81 A C -1.836 175.280 177.584 -0.781 0.000 1.072 81 A CA -0.578 51.219 52.037 -0.400 0.000 0.691 81 A CB 1.201 20.193 19.000 -0.014 0.000 1.291 81 A HN 0.097 nan 8.150 nan 0.000 0.404 82 F N 0.225 120.247 119.950 0.119 0.000 2.565 82 F HA 0.674 5.209 4.527 0.014 0.000 0.313 82 F C -0.194 175.682 175.800 0.127 0.000 1.091 82 F CA -0.491 57.603 58.000 0.157 0.000 0.915 82 F CB 2.158 41.276 39.000 0.196 0.000 1.208 82 F HN 0.369 nan 8.300 nan 0.000 0.453 83 I N 4.176 124.912 120.570 0.277 0.000 2.389 83 I HA 0.379 4.560 4.170 0.019 0.000 0.288 83 I C -1.088 175.190 176.117 0.268 0.000 0.999 83 I CA -0.529 60.869 61.300 0.163 0.000 1.129 83 I CB 1.605 39.588 38.000 -0.028 0.000 1.288 83 I HN 0.369 nan 8.210 nan 0.000 0.444 84 L N 7.326 128.719 121.223 0.283 0.000 2.295 84 L HA 0.524 4.876 4.340 0.019 0.000 0.281 84 L C -0.600 176.451 176.870 0.302 0.000 1.018 84 L CA -0.759 54.282 54.840 0.335 0.000 0.841 84 L CB 1.391 43.678 42.059 0.380 0.000 1.218 84 L HN 0.284 nan 8.230 nan 0.000 0.424 85 V N 3.470 123.536 119.914 0.253 0.000 2.472 85 V HA 0.461 4.593 4.120 0.019 0.000 0.290 85 V C -0.469 175.772 176.094 0.245 0.000 1.037 85 V CA -0.604 61.799 62.300 0.173 0.000 0.908 85 V CB 1.375 33.256 31.823 0.097 0.000 0.985 85 V HN 0.597 nan 8.190 nan 0.000 0.454 86 Y N 1.568 121.944 120.300 0.126 0.000 2.665 86 Y HA 0.818 5.379 4.550 0.018 0.000 0.336 86 Y C -0.148 175.806 175.900 0.090 0.000 1.085 86 Y CA -1.443 56.723 58.100 0.109 0.000 1.096 86 Y CB 1.691 40.215 38.460 0.107 0.000 1.301 86 Y HN 0.461 nan 8.280 nan 0.000 0.493 87 S N 1.242 116.988 115.700 0.077 0.000 2.462 87 S HA 0.342 4.824 4.470 0.019 0.000 0.294 87 S C 0.881 175.541 174.600 0.100 0.000 1.144 87 S CA -0.625 57.571 58.200 -0.006 0.000 1.088 87 S CB 0.089 63.319 63.200 0.051 0.000 1.009 87 S HN 0.868 nan 8.310 nan 0.000 0.484 88 I N 3.106 123.681 120.570 0.008 0.000 2.700 88 I HA 0.003 4.184 4.170 0.019 0.000 0.261 88 I C 1.784 177.974 176.117 0.122 0.000 1.219 88 I CA 1.578 62.962 61.300 0.140 0.000 1.463 88 I CB -0.837 37.214 38.000 0.085 0.000 1.092 88 I HN 0.699 nan 8.210 nan 0.000 0.452 89 T N -2.637 111.965 114.554 0.081 0.000 3.129 89 T HA 0.139 4.500 4.350 0.019 0.000 0.251 89 T C 0.774 175.516 174.700 0.070 0.000 1.117 89 T CA 0.202 62.340 62.100 0.062 0.000 1.034 89 T CB -0.238 68.653 68.868 0.039 0.000 0.968 89 T HN 0.308 nan 8.240 nan 0.000 0.526 90 S N 0.161 115.923 115.700 0.105 0.000 2.746 90 S HA 0.368 4.849 4.470 0.019 0.000 0.273 90 S C 0.904 175.567 174.600 0.106 0.000 1.172 90 S CA -0.721 57.535 58.200 0.093 0.000 1.116 90 S CB 1.444 64.698 63.200 0.091 0.000 1.057 90 S HN 0.201 nan 8.310 nan 0.000 0.483 91 R N 2.460 122.995 120.500 0.059 0.000 2.105 91 R HA -0.075 4.276 4.340 0.019 0.000 0.239 91 R C 2.478 178.788 176.300 0.017 0.000 1.135 91 R CA 2.541 58.652 56.100 0.018 0.000 0.967 91 R CB -1.376 28.922 30.300 -0.005 0.000 0.861 91 R HN 0.799 nan 8.270 nan 0.000 0.442 92 Q N 0.203 120.026 119.800 0.038 0.000 2.135 92 Q HA -0.162 4.190 4.340 0.019 0.000 0.204 92 Q C 2.393 178.437 176.000 0.074 0.000 0.981 92 Q CA 2.386 58.217 55.803 0.047 0.000 0.856 92 Q CB -0.758 28.010 28.738 0.049 0.000 0.902 92 Q HN 0.974 nan 8.270 nan 0.000 0.425 93 S N -0.068 115.695 115.700 0.106 0.000 2.402 93 S HA -0.129 4.352 4.470 0.019 0.000 0.229 93 S C 1.887 176.584 174.600 0.162 0.000 1.021 93 S CA 1.377 59.670 58.200 0.154 0.000 0.974 93 S CB -0.570 62.746 63.200 0.193 0.000 0.800 93 S HN 0.512 nan 8.310 nan 0.000 0.484 94 L N 2.131 123.394 121.223 0.067 0.000 2.017 94 L HA -0.000 4.351 4.340 0.019 0.000 0.208 94 L C 2.527 179.370 176.870 -0.044 0.000 1.073 94 L CA 1.948 56.699 54.840 -0.147 0.000 0.745 94 L CB -0.895 40.894 42.059 -0.451 0.000 0.894 94 L HN 0.155 nan 8.230 nan 0.000 0.432 95 E N 0.084 120.275 120.200 -0.016 0.000 2.160 95 E HA -0.255 4.106 4.350 0.019 0.000 0.195 95 E C 2.067 178.723 176.600 0.095 0.000 0.991 95 E CA 1.415 57.831 56.400 0.026 0.000 0.810 95 E CB -0.218 29.492 29.700 0.017 0.000 0.742 95 E HN 0.671 nan 8.360 nan 0.000 0.466 96 E N 0.254 120.523 120.200 0.115 0.000 2.409 96 E HA -0.062 4.299 4.350 0.019 0.000 0.198 96 E C 1.930 178.627 176.600 0.163 0.000 1.024 96 E CA 0.142 56.630 56.400 0.148 0.000 0.861 96 E CB -0.006 29.793 29.700 0.165 0.000 0.788 96 E HN 0.217 nan 8.360 nan 0.000 0.521 97 L N 0.193 121.538 121.223 0.203 0.000 2.395 97 L HA -0.115 4.236 4.340 0.019 0.000 0.218 97 L C 2.344 179.376 176.870 0.270 0.000 1.130 97 L CA 0.426 55.422 54.840 0.261 0.000 0.826 97 L CB -0.091 42.202 42.059 0.390 0.000 0.941 97 L HN -0.059 nan 8.230 nan 0.000 0.451 98 K N 0.199 120.787 120.400 0.314 0.000 2.009 98 K HA -0.113 4.218 4.320 0.019 0.000 0.210 98 K C -0.300 176.351 176.600 0.086 0.000 1.049 98 K CA 1.487 57.962 56.287 0.314 0.000 0.929 98 K CB -1.857 30.821 32.500 0.297 0.000 0.714 98 K HN 0.419 nan 8.250 nan 0.000 0.440 99 P HA -0.051 nan 4.420 nan 0.000 0.220 99 P C 1.377 178.608 177.300 -0.115 0.000 1.148 99 P CA 1.257 64.346 63.100 -0.020 0.000 0.803 99 P CB -0.187 31.525 31.700 0.020 0.000 0.782 100 I N -1.776 118.717 120.570 -0.128 0.000 2.233 100 I HA -0.227 3.954 4.170 0.019 0.000 0.243 100 I C 2.733 178.620 176.117 -0.384 0.000 1.093 100 I CA 1.209 62.344 61.300 -0.274 0.000 1.380 100 I CB -0.793 37.068 38.000 -0.231 0.000 1.067 100 I HN -0.146 nan 8.210 nan 0.000 0.413 101 Y N 2.191 122.193 120.300 -0.497 0.000 2.165 101 Y HA -0.326 4.236 4.550 0.020 0.000 0.286 101 Y C 2.775 178.340 175.900 -0.558 0.000 1.155 101 Y CA 2.103 59.770 58.100 -0.721 0.000 1.164 101 Y CB -0.221 37.355 38.460 -1.472 0.000 0.978 101 Y HN 0.010 nan 8.280 nan 0.000 0.513 102 E N -0.095 119.841 120.200 -0.439 0.000 2.077 102 E HA -0.242 4.119 4.350 0.019 0.000 0.193 102 E C 2.047 178.419 176.600 -0.380 0.000 0.989 102 E CA 1.469 57.645 56.400 -0.373 0.000 0.800 102 E CB -0.397 29.200 29.700 -0.172 0.000 0.746 102 E HN 0.639 nan 8.360 nan 0.000 0.452 103 Q N -0.603 118.984 119.800 -0.355 0.000 2.119 103 Q HA -0.027 4.324 4.340 0.019 0.000 0.201 103 Q C 2.467 178.221 176.000 -0.410 0.000 0.972 103 Q CA 1.098 56.704 55.803 -0.328 0.000 0.847 103 Q CB -0.302 28.254 28.738 -0.303 0.000 0.903 103 Q HN 0.468 nan 8.270 nan 0.000 0.433 104 I N 0.079 120.304 120.570 -0.576 0.000 2.179 104 I HA -0.336 3.845 4.170 0.019 0.000 0.242 104 I C 2.488 178.298 176.117 -0.511 0.000 1.088 104 I CA 0.916 61.827 61.300 -0.647 0.000 1.357 104 I CB -0.362 37.114 38.000 -0.873 0.000 1.051 104 I HN 0.198 nan 8.210 nan 0.000 0.409 105 C N 0.275 119.216 119.300 -0.598 0.000 2.425 105 C HA -0.171 4.300 4.460 0.019 0.000 0.277 105 C C 2.772 177.597 174.990 -0.275 0.000 1.280 105 C CA 0.971 59.723 59.018 -0.443 0.000 1.744 105 C CB -1.067 26.370 27.740 -0.505 0.000 1.989 105 C HN 0.538 nan 8.230 nan 0.000 0.491 106 E N 0.673 120.717 120.200 -0.260 0.000 2.077 106 E HA -0.163 4.198 4.350 0.019 0.000 0.193 106 E C 1.911 178.426 176.600 -0.142 0.000 0.989 106 E CA 1.231 57.527 56.400 -0.174 0.000 0.800 106 E CB -0.091 29.514 29.700 -0.158 0.000 0.746 106 E HN 0.650 nan 8.360 nan 0.000 0.452 107 I N 0.348 120.819 120.570 -0.165 0.000 2.406 107 I HA -0.163 4.018 4.170 0.019 0.000 0.249 107 I C 2.326 178.386 176.117 -0.094 0.000 1.122 107 I CA 0.651 61.879 61.300 -0.120 0.000 1.431 107 I CB -0.016 37.906 38.000 -0.130 0.000 1.087 107 I HN -0.054 nan 8.210 nan 0.000 0.424 108 K N 1.000 121.328 120.400 -0.118 0.000 2.262 108 K HA 0.207 4.539 4.320 0.019 0.000 0.200 108 K C 1.013 177.580 176.600 -0.056 0.000 1.049 108 K CA 0.755 57.004 56.287 -0.064 0.000 0.979 108 K CB -0.158 32.310 32.500 -0.053 0.000 0.773 108 K HN 0.364 nan 8.250 nan 0.000 0.474 114 I N 3.683 124.330 120.570 0.128 0.000 2.307 114 I HA 0.482 4.663 4.170 0.019 0.000 0.289 114 I C -2.752 173.479 176.117 0.190 0.000 1.021 114 I CA -2.203 59.201 61.300 0.173 0.000 1.224 114 I CB 0.482 38.612 38.000 0.217 0.000 1.376 114 I HN -0.033 nan 8.210 nan 0.000 0.470 115 P HA 0.301 nan 4.420 nan 0.000 0.267 115 P C -0.536 176.892 177.300 0.214 0.000 1.209 115 P CA 0.256 63.457 63.100 0.168 0.000 0.763 115 P CB 0.535 32.325 31.700 0.150 0.000 0.816 116 I N 3.318 124.019 120.570 0.219 0.000 2.499 116 I HA 0.425 4.607 4.170 0.019 0.000 0.288 116 I C -0.429 175.814 176.117 0.210 0.000 1.048 116 I CA -0.862 60.600 61.300 0.269 0.000 1.062 116 I CB 2.073 40.269 38.000 0.327 0.000 1.238 116 I HN 0.219 nan 8.210 nan 0.000 0.426 117 M N 7.334 127.044 119.600 0.184 0.000 2.243 117 M HA 0.476 4.967 4.480 0.019 0.000 0.324 117 M C -1.706 174.714 176.300 0.200 0.000 1.031 117 M CA -0.635 54.745 55.300 0.133 0.000 0.949 117 M CB 1.661 34.263 32.600 0.005 0.000 1.615 117 M HN 0.465 nan 8.290 nan 0.000 0.430 118 L N 6.605 127.990 121.223 0.269 0.000 2.290 118 L HA 0.715 5.066 4.340 0.019 0.000 0.284 118 L C -1.472 175.591 176.870 0.322 0.000 1.078 118 L CA -0.045 55.020 54.840 0.374 0.000 0.815 118 L CB 0.975 43.294 42.059 0.434 0.000 1.162 118 L HN 0.586 nan 8.230 nan 0.000 0.435 119 V N 4.731 124.796 119.914 0.251 0.000 2.483 119 V HA 0.579 4.710 4.120 0.019 0.000 0.297 119 V C 0.457 176.424 176.094 -0.212 0.000 1.027 119 V CA -0.484 61.811 62.300 -0.008 0.000 0.855 119 V CB 1.546 33.321 31.823 -0.080 0.000 0.995 119 V HN 0.893 nan 8.190 nan 0.000 0.424 120 G N 2.940 111.523 108.800 -0.361 0.000 2.475 120 G HA2 0.373 4.344 3.960 0.019 0.000 0.322 120 G HA3 0.373 4.344 3.960 0.019 0.000 0.322 120 G C -0.305 174.350 174.900 -0.408 0.000 1.044 120 G CA -0.278 44.317 45.100 -0.841 0.000 1.047 120 G HN 0.617 nan 8.290 nan 0.000 0.436 121 N N 1.298 119.775 118.700 -0.371 0.000 2.434 121 N HA 0.280 5.031 4.740 0.019 0.000 0.266 121 N C 0.723 176.170 175.510 -0.106 0.000 1.223 121 N CA -0.417 52.534 53.050 -0.166 0.000 0.972 121 N CB 0.454 38.884 38.487 -0.096 0.000 1.207 121 N HN 0.507 nan 8.380 nan 0.000 0.525 122 K N -0.533 119.837 120.400 -0.049 0.000 3.251 122 K HA -0.184 4.147 4.320 0.019 0.000 0.282 122 K C 0.912 177.491 176.600 -0.034 0.000 1.201 122 K CA 0.759 57.029 56.287 -0.028 0.000 0.827 122 K CB -2.639 29.856 32.500 -0.008 0.000 1.286 122 K HN 0.710 nan 8.250 nan 0.000 0.503 123 C N -0.189 119.086 119.300 -0.041 0.000 2.437 123 C HA -0.079 4.392 4.460 0.019 0.000 0.283 123 C C 2.207 177.152 174.990 -0.075 0.000 1.424 123 C CA 0.859 59.850 59.018 -0.046 0.000 1.782 123 C CB -0.577 27.143 27.740 -0.033 0.000 1.833 123 C HN 0.619 nan 8.230 nan 0.000 0.532 124 D N 0.865 121.217 120.400 -0.080 0.000 2.263 124 D HA -0.178 4.473 4.640 0.019 0.000 0.208 124 D C 1.065 177.335 176.300 -0.050 0.000 0.971 124 D CA 1.133 55.084 54.000 -0.081 0.000 0.867 124 D CB -0.529 40.219 40.800 -0.087 0.000 0.929 124 D HN 0.602 nan 8.370 nan 0.000 0.492 125 E N 0.593 120.774 120.200 -0.031 0.000 2.370 125 E HA 0.132 4.493 4.350 0.019 0.000 0.194 125 E C 1.174 177.770 176.600 -0.007 0.000 1.057 125 E CA -0.145 56.247 56.400 -0.013 0.000 1.011 125 E CB 0.617 30.317 29.700 -0.001 0.000 1.132 125 E HN 0.182 nan 8.360 nan 0.000 0.450 126 S N 1.838 117.529 115.700 -0.016 0.000 2.392 126 S HA -0.129 4.352 4.470 0.019 0.000 0.232 126 S C -0.606 173.993 174.600 -0.001 0.000 1.041 126 S CA 1.145 59.341 58.200 -0.007 0.000 1.026 126 S CB -0.849 62.340 63.200 -0.018 0.000 0.845 126 S HN 0.369 nan 8.310 nan 0.000 0.465 127 P HA 0.031 nan 4.420 nan 0.000 0.221 127 P C 0.382 177.685 177.300 0.005 0.000 1.145 127 P CA 1.041 64.141 63.100 -0.001 0.000 0.795 127 P CB -0.066 31.631 31.700 -0.004 0.000 0.775 128 S N -0.998 114.707 115.700 0.008 0.000 2.574 128 S HA 0.125 4.606 4.470 0.019 0.000 0.242 128 S C 0.730 175.342 174.600 0.021 0.000 0.982 128 S CA -0.588 57.620 58.200 0.013 0.000 0.977 128 S CB -0.184 63.024 63.200 0.014 0.000 0.814 128 S HN 0.133 nan 8.310 nan 0.000 0.464 129 R N 1.975 122.489 120.500 0.023 0.000 2.522 129 R HA 0.043 4.395 4.340 0.019 0.000 0.284 129 R C 0.366 176.687 176.300 0.035 0.000 1.032 129 R CA 0.646 56.767 56.100 0.036 0.000 1.049 129 R CB 0.295 30.616 30.300 0.035 0.000 0.956 129 R HN 0.309 nan 8.270 nan 0.000 0.422 130 E N 2.378 122.607 120.200 0.048 0.000 2.434 130 E HA 0.073 4.434 4.350 0.019 0.000 0.207 130 E C -0.483 176.138 176.600 0.036 0.000 0.929 130 E CA 0.095 56.517 56.400 0.037 0.000 1.001 130 E CB 1.047 30.770 29.700 0.039 0.000 1.016 130 E HN 0.314 nan 8.360 nan 0.000 0.502 131 V N 3.396 123.352 119.914 0.070 0.000 2.357 131 V HA 0.153 4.285 4.120 0.019 0.000 0.284 131 V C -0.116 176.019 176.094 0.068 0.000 1.018 131 V CA -0.768 61.566 62.300 0.057 0.000 0.841 131 V CB 1.358 33.256 31.823 0.125 0.000 0.991 131 V HN 0.079 nan 8.190 nan 0.000 0.437 132 Q N 2.283 122.091 119.800 0.014 0.000 2.340 132 Q HA 0.320 4.671 4.340 0.019 0.000 0.249 132 Q C 1.380 177.387 176.000 0.012 0.000 0.957 132 Q CA -0.099 55.714 55.803 0.018 0.000 0.882 132 Q CB 1.215 29.946 28.738 -0.011 0.000 1.235 132 Q HN 0.748 nan 8.270 nan 0.000 0.439 133 S N 1.197 116.934 115.700 0.062 0.000 2.383 133 S HA -0.191 4.291 4.470 0.019 0.000 0.229 133 S C 1.843 176.384 174.600 -0.097 0.000 1.030 133 S CA 1.568 59.820 58.200 0.087 0.000 1.002 133 S CB -0.174 63.155 63.200 0.215 0.000 0.829 133 S HN 0.782 nan 8.310 nan 0.000 0.467 134 S N 2.211 117.870 115.700 -0.068 0.000 2.402 134 S HA -0.199 4.283 4.470 0.019 0.000 0.233 134 S C 1.926 176.414 174.600 -0.188 0.000 1.030 134 S CA 1.466 59.599 58.200 -0.111 0.000 1.003 134 S CB -0.718 62.442 63.200 -0.066 0.000 0.813 134 S HN 0.757 nan 8.310 nan 0.000 0.477 135 E N 1.934 122.020 120.200 -0.191 0.000 2.107 135 E HA 0.174 4.536 4.350 0.019 0.000 0.191 135 E C 2.171 178.549 176.600 -0.370 0.000 0.982 135 E CA 0.917 57.176 56.400 -0.235 0.000 0.809 135 E CB -1.306 28.284 29.700 -0.185 0.000 0.756 135 E HN 0.838 nan 8.360 nan 0.000 0.459 136 A N 1.065 123.603 122.820 -0.471 0.000 1.929 136 A HA -0.084 4.247 4.320 0.019 0.000 0.216 136 A C 2.240 179.291 177.584 -0.889 0.000 1.176 136 A CA 1.518 53.132 52.037 -0.704 0.000 0.628 136 A CB -0.596 17.964 19.000 -0.734 0.000 0.816 136 A HN 0.587 nan 8.150 nan 0.000 0.444 137 E N -0.005 119.668 120.200 -0.878 0.000 2.110 137 E HA -0.120 4.241 4.350 0.019 0.000 0.193 137 E C 2.276 178.663 176.600 -0.355 0.000 0.988 137 E CA 0.964 57.014 56.400 -0.583 0.000 0.804 137 E CB -0.301 29.212 29.700 -0.312 0.000 0.745 137 E HN 0.620 nan 8.360 nan 0.000 0.458 138 A N 1.168 123.793 122.820 -0.325 0.000 1.902 138 A HA -0.182 4.149 4.320 0.019 0.000 0.217 138 A C 2.173 179.554 177.584 -0.338 0.000 1.181 138 A CA 1.118 52.996 52.037 -0.265 0.000 0.623 138 A CB -0.526 18.338 19.000 -0.225 0.000 0.818 138 A HN 0.228 nan 8.150 nan 0.000 0.443 139 L N -0.348 120.588 121.223 -0.478 0.000 2.056 139 L HA -0.035 4.316 4.340 0.019 0.000 0.207 139 L C 2.695 179.126 176.870 -0.732 0.000 1.078 139 L CA 2.088 56.503 54.840 -0.710 0.000 0.749 139 L CB -0.691 40.825 42.059 -0.904 0.000 0.901 139 L HN 0.339 nan 8.230 nan 0.000 0.433 140 A N -0.526 122.002 122.820 -0.486 0.000 1.933 140 A HA -0.218 4.113 4.320 0.019 0.000 0.218 140 A C 2.420 179.936 177.584 -0.114 0.000 1.175 140 A CA 1.727 53.635 52.037 -0.216 0.000 0.628 140 A CB -0.542 18.418 19.000 -0.067 0.000 0.814 140 A HN 0.489 nan 8.150 nan 0.000 0.444 141 R N -0.684 119.728 120.500 -0.145 0.000 2.073 141 R HA -0.123 4.228 4.340 0.019 0.000 0.234 141 R C 2.568 178.841 176.300 -0.046 0.000 1.134 141 R CA 1.977 58.035 56.100 -0.070 0.000 0.952 141 R CB -0.851 29.401 30.300 -0.079 0.000 0.850 141 R HN 0.776 nan 8.270 nan 0.000 0.433 142 T N -1.957 112.529 114.554 -0.112 0.000 2.833 142 T HA -0.152 4.209 4.350 0.019 0.000 0.269 142 T C 1.388 176.167 174.700 0.131 0.000 1.054 142 T CA 0.807 62.888 62.100 -0.032 0.000 1.135 142 T CB -0.159 68.649 68.868 -0.101 0.000 0.869 142 T HN 0.303 nan 8.240 nan 0.000 0.466 143 W N 1.920 123.101 121.300 -0.198 0.000 3.139 143 W HA 0.464 5.136 4.660 0.021 0.000 0.260 143 W C 0.858 177.335 176.519 -0.069 0.000 1.312 143 W CA -1.030 56.115 57.345 -0.333 0.000 1.606 143 W CB -0.614 28.364 29.460 -0.803 0.000 1.118 143 W HN 0.354 nan 8.180 nan 0.000 0.675 144 K N -0.577 119.930 120.400 0.178 0.000 3.096 144 K HA -0.226 4.105 4.320 0.019 0.000 0.266 144 K C 0.176 176.878 176.600 0.170 0.000 1.043 144 K CA 0.790 57.166 56.287 0.148 0.000 0.758 144 K CB -2.287 30.300 32.500 0.146 0.000 1.260 144 K HN 0.208 nan 8.250 nan 0.000 0.481 145 C N -3.081 116.325 119.300 0.176 0.000 2.822 145 C HA 0.894 5.365 4.460 0.019 0.000 0.341 145 C C 0.842 175.929 174.990 0.162 0.000 1.301 145 C CA -0.565 58.568 59.018 0.191 0.000 1.706 145 C CB 1.544 29.441 27.740 0.260 0.000 2.178 145 C HN 0.445 nan 8.230 nan 0.000 0.481 146 A N 0.380 123.297 122.820 0.162 0.000 2.271 146 A HA 0.808 5.140 4.320 0.019 0.000 0.288 146 A C -0.961 176.755 177.584 0.220 0.000 1.094 146 A CA -0.215 51.911 52.037 0.148 0.000 0.828 146 A CB 0.391 19.446 19.000 0.092 0.000 1.091 146 A HN 1.542 nan 8.150 nan 0.000 0.493 147 F N 0.912 120.882 119.950 0.033 0.000 2.581 147 F HA 0.694 5.232 4.527 0.018 0.000 0.311 147 F C -0.656 175.157 175.800 0.021 0.000 1.113 147 F CA -0.912 57.110 58.000 0.037 0.000 0.935 147 F CB 1.776 40.792 39.000 0.027 0.000 1.232 147 F HN 0.857 nan 8.300 nan 0.000 0.445 148 M N 2.741 121.736 119.600 -1.008 0.000 2.644 148 M HA 0.602 5.093 4.480 0.019 0.000 0.273 148 M C -2.171 173.557 176.300 -0.953 0.000 1.253 148 M CA -0.716 54.007 55.300 -0.962 0.000 0.852 148 M CB 2.580 34.929 32.600 -0.418 0.000 1.708 148 M HN 0.544 nan 8.290 nan 0.000 0.471 149 E N 1.126 120.987 120.200 -0.564 0.000 2.202 149 E HA 0.700 5.061 4.350 0.019 0.000 0.272 149 E C -0.935 175.594 176.600 -0.119 0.000 0.951 149 E CA -0.713 55.528 56.400 -0.266 0.000 0.813 149 E CB 2.386 32.033 29.700 -0.088 0.000 1.151 149 E HN 0.792 nan 8.360 nan 0.000 0.398 150 T N -1.556 112.955 114.554 -0.072 0.000 2.887 150 T HA 0.572 4.933 4.350 0.019 0.000 0.292 150 T C -0.572 174.155 174.700 0.046 0.000 1.087 150 T CA -0.941 61.157 62.100 -0.004 0.000 1.009 150 T CB 1.773 70.598 68.868 -0.072 0.000 1.203 150 T HN 0.232 nan 8.240 nan 0.000 0.518 151 S N -0.528 115.216 115.700 0.073 0.000 2.779 151 S HA 0.594 5.075 4.470 0.019 0.000 0.293 151 S C 1.103 175.688 174.600 -0.025 0.000 1.150 151 S CA -0.150 58.054 58.200 0.006 0.000 1.057 151 S CB 0.665 63.853 63.200 -0.021 0.000 1.021 151 S HN 1.132 nan 8.310 nan 0.000 0.485 152 A N 5.070 127.874 122.820 -0.026 0.000 1.933 152 A HA -0.053 4.279 4.320 0.019 0.000 0.218 152 A C 1.994 179.394 177.584 -0.307 0.000 1.175 152 A CA 1.802 53.827 52.037 -0.019 0.000 0.628 152 A CB -0.518 18.575 19.000 0.154 0.000 0.814 152 A HN 0.827 nan 8.150 nan 0.000 0.444 153 K N -0.419 119.621 120.400 -0.600 0.000 2.026 153 K HA -0.021 4.311 4.320 0.019 0.000 0.208 153 K C 1.638 177.911 176.600 -0.545 0.000 1.048 153 K CA 1.439 57.048 56.287 -1.131 0.000 0.929 153 K CB -0.255 31.781 32.500 -0.774 0.000 0.713 153 K HN 0.455 nan 8.250 nan 0.000 0.439 154 L N 0.647 121.706 121.223 -0.274 0.000 2.554 154 L HA -0.011 4.340 4.340 0.019 0.000 0.226 154 L C 0.306 177.139 176.870 -0.062 0.000 1.137 154 L CA 0.069 54.828 54.840 -0.135 0.000 0.863 154 L CB -0.309 41.703 42.059 -0.078 0.000 0.985 154 L HN 0.435 nan 8.230 nan 0.000 0.451 155 N N 0.732 119.397 118.700 -0.059 0.000 2.738 155 N HA -0.278 4.474 4.740 0.019 0.000 0.249 155 N C -0.194 175.340 175.510 0.040 0.000 1.047 155 N CA 0.531 53.581 53.050 0.001 0.000 0.707 155 N CB -1.639 36.848 38.487 0.000 0.000 0.937 155 N HN 0.476 nan 8.380 nan 0.000 0.545 156 H N 1.235 120.277 119.070 -0.047 0.000 2.556 156 H HA 0.461 5.029 4.556 0.019 0.000 0.310 156 H C 0.752 176.057 175.328 -0.038 0.000 1.057 156 H CA 0.058 56.080 56.048 -0.043 0.000 1.264 156 H CB 0.359 30.086 29.762 -0.058 0.000 1.404 156 H HN 0.246 nan 8.280 nan 0.000 0.462 157 N N 2.991 121.416 118.700 -0.459 0.000 2.782 157 N HA -0.207 4.544 4.740 0.019 0.000 0.251 157 N C 0.658 176.081 175.510 -0.144 0.000 1.101 157 N CA 1.110 53.941 53.050 -0.365 0.000 0.764 157 N CB -1.347 36.847 38.487 -0.488 0.000 1.122 157 N HN 0.401 nan 8.380 nan 0.000 0.561 158 V N 0.092 119.986 119.914 -0.033 0.000 2.302 158 V HA -0.114 4.018 4.120 0.019 0.000 0.243 158 V C 2.362 178.578 176.094 0.203 0.000 1.036 158 V CA 1.985 64.343 62.300 0.097 0.000 1.020 158 V CB -0.237 31.678 31.823 0.153 0.000 0.657 158 V HN 0.337 nan 8.190 nan 0.000 0.453 159 K N 0.139 120.659 120.400 0.201 0.000 2.057 159 K HA -0.243 4.088 4.320 0.019 0.000 0.207 159 K C 2.099 178.783 176.600 0.140 0.000 1.049 159 K CA 1.841 58.291 56.287 0.272 0.000 0.931 159 K CB -0.058 32.554 32.500 0.188 0.000 0.714 159 K HN 0.433 nan 8.250 nan 0.000 0.440 160 E N 0.824 121.041 120.200 0.028 0.000 2.118 160 E HA -0.212 4.149 4.350 0.019 0.000 0.195 160 E C 1.724 178.275 176.600 -0.081 0.000 0.992 160 E CA 1.039 57.417 56.400 -0.036 0.000 0.804 160 E CB -0.217 29.425 29.700 -0.096 0.000 0.741 160 E HN 0.215 nan 8.360 nan 0.000 0.458 161 L N -0.226 120.918 121.223 -0.132 0.000 1.989 161 L HA -0.175 4.176 4.340 0.019 0.000 0.211 161 L C 1.828 178.474 176.870 -0.373 0.000 1.071 161 L CA 1.852 56.519 54.840 -0.288 0.000 0.749 161 L CB -0.629 41.191 42.059 -0.398 0.000 0.890 161 L HN 0.090 nan 8.230 nan 0.000 0.431 162 F N -0.419 119.354 119.950 -0.295 0.000 2.206 162 F HA -0.107 4.430 4.527 0.017 0.000 0.298 162 F C 2.605 178.304 175.800 -0.169 0.000 1.090 162 F CA 1.334 59.119 58.000 -0.359 0.000 1.323 162 F CB -0.566 37.890 39.000 -0.906 0.000 1.028 162 F HN 0.177 nan 8.300 nan 0.000 0.492 163 Q N 0.135 119.968 119.800 0.056 0.000 2.050 163 Q HA -0.180 4.172 4.340 0.019 0.000 0.202 163 Q C 2.299 178.293 176.000 -0.009 0.000 0.980 163 Q CA 2.078 57.903 55.803 0.037 0.000 0.840 163 Q CB -0.390 28.371 28.738 0.039 0.000 0.898 163 Q HN 0.316 nan 8.270 nan 0.000 0.424 164 E N 0.626 120.801 120.200 -0.041 0.000 2.072 164 E HA -0.162 4.200 4.350 0.019 0.000 0.191 164 E C 1.869 178.445 176.600 -0.041 0.000 0.985 164 E CA 0.926 57.299 56.400 -0.045 0.000 0.801 164 E CB -0.493 29.168 29.700 -0.064 0.000 0.750 164 E HN 0.331 nan 8.360 nan 0.000 0.452 165 L N -0.066 121.116 121.223 -0.069 0.000 2.046 165 L HA -0.082 4.270 4.340 0.019 0.000 0.208 165 L C 2.163 179.034 176.870 0.002 0.000 1.077 165 L CA 1.599 56.417 54.840 -0.037 0.000 0.747 165 L CB -0.387 41.615 42.059 -0.095 0.000 0.896 165 L HN 0.173 nan 8.230 nan 0.000 0.432 166 L N 0.197 121.411 121.223 -0.015 0.000 2.217 166 L HA -0.066 4.286 4.340 0.019 0.000 0.211 166 L C 2.757 179.586 176.870 -0.069 0.000 1.107 166 L CA 1.837 56.633 54.840 -0.073 0.000 0.783 166 L CB -2.002 39.999 42.059 -0.097 0.000 0.919 166 L HN 0.525 nan 8.230 nan 0.000 0.442 167 N N -0.159 118.520 118.700 -0.035 0.000 2.309 167 N HA -0.096 4.655 4.740 0.019 0.000 0.182 167 N C 1.817 177.321 175.510 -0.009 0.000 1.018 167 N CA 1.389 54.425 53.050 -0.025 0.000 0.876 167 N CB -0.692 37.786 38.487 -0.015 0.000 0.972 167 N HN 0.388 nan 8.380 nan 0.000 0.434 168 L N -0.243 120.984 121.223 0.006 0.000 2.376 168 L HA 0.037 4.388 4.340 0.019 0.000 0.219 168 L C 0.860 177.754 176.870 0.039 0.000 1.133 168 L CA 0.256 55.115 54.840 0.031 0.000 0.816 168 L CB -0.191 41.900 42.059 0.053 0.000 0.933 168 L HN 0.321 nan 8.230 nan 0.000 0.449 169 E N 0.719 120.931 120.200 0.021 0.000 2.217 169 E HA -0.004 4.357 4.350 0.019 0.000 0.279 169 E C 0.338 176.941 176.600 0.004 0.000 1.068 169 E CA 0.403 56.819 56.400 0.028 0.000 0.882 169 E CB 0.920 30.597 29.700 -0.038 0.000 1.039 169 E HN -0.067 nan 8.360 nan 0.000 0.418 170 K N 2.883 123.299 120.400 0.028 0.000 2.374 170 K HA 0.241 4.573 4.320 0.019 0.000 0.202 170 K C 0.877 177.487 176.600 0.018 0.000 1.040 170 K CA 0.067 56.364 56.287 0.017 0.000 1.085 170 K CB 0.489 33.004 32.500 0.024 0.000 0.873 170 K HN 0.318 nan 8.250 nan 0.000 0.539 171 R N -0.283 120.234 120.500 0.028 0.000 2.297 171 R HA 0.169 4.520 4.340 0.019 0.000 0.197 171 R C 0.138 176.442 176.300 0.007 0.000 0.943 171 R CA 0.230 56.345 56.100 0.025 0.000 1.038 171 R CB 0.258 30.583 30.300 0.042 0.000 0.957 171 R HN -0.173 nan 8.270 nan 0.000 0.484 172 R N -0.776 119.717 120.500 -0.012 0.000 2.664 172 R HA 0.175 4.527 4.340 0.019 0.000 0.266 172 R C -1.674 174.584 176.300 -0.070 0.000 1.046 172 R CA -0.273 55.804 56.100 -0.038 0.000 0.885 172 R CB 1.494 31.767 30.300 -0.045 0.000 1.254 172 R HN -0.194 nan 8.270 nan 0.000 0.465 173 T N 3.095 117.608 114.554 -0.068 0.000 2.811 173 T HA 0.450 4.811 4.350 0.019 0.000 0.309 173 T C -0.621 174.012 174.700 -0.111 0.000 1.005 173 T CA -0.407 61.648 62.100 -0.076 0.000 0.955 173 T CB 0.121 68.961 68.868 -0.046 0.000 0.970 173 T HN 0.371 nan 8.240 nan 0.000 0.496 174 V N 1.440 121.252 119.914 -0.170 0.000 2.540 174 V HA 0.993 5.124 4.120 0.019 0.000 0.302 174 V C -0.192 175.813 176.094 -0.148 0.000 1.035 174 V CA -0.944 61.227 62.300 -0.217 0.000 0.873 174 V CB 1.613 33.148 31.823 -0.480 0.000 0.992 174 V HN 0.837 nan 8.190 nan 0.000 0.428 175 S N 4.067 119.713 115.700 -0.090 0.000 2.625 175 S HA 0.780 5.261 4.470 0.019 0.000 0.271 175 S C -0.691 173.906 174.600 -0.006 0.000 1.161 175 S CA -1.062 57.113 58.200 -0.042 0.000 0.820 175 S CB 1.541 64.724 63.200 -0.029 0.000 1.137 175 S HN 0.814 nan 8.310 nan 0.000 0.470 176 L N 0.000 121.240 121.223 0.029 0.000 2.949 176 L HA 0.000 4.351 4.340 0.019 0.000 0.249 176 L CA 0.000 54.871 54.840 0.052 0.000 0.813 176 L CB 0.000 42.124 42.059 0.109 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502