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 1f35_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEDGPQKQQL EXPLVLDQDL TQQXRLRVES LKQRGEKKQD GEKLIRPAES DATA SEQUENCE VYRLDFIQQQ KLQFDHWNVV LDKPGKVTIT GTSQNWTPDL TNLXTRQLLD DATA SEQUENCE PAAIFWRKED SDAXDWNEAD ALEFGERLSD LAKIRKVXYF LITFGEGVEP DATA SEQUENCE ANLKASVVFN QL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.006 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 E N 1.031 121.233 120.200 0.003 0.000 2.199 3 E HA 0.380 4.729 4.350 -0.001 0.000 0.269 3 E C -1.206 175.393 176.600 -0.001 0.000 0.899 3 E CA -0.417 55.984 56.400 0.002 0.000 0.772 3 E CB 2.223 31.923 29.700 0.000 0.000 1.155 3 E HN 0.737 nan 8.360 nan 0.000 0.408 4 D N 0.646 121.045 120.400 -0.003 0.000 2.390 4 D HA 0.426 5.065 4.640 -0.001 0.000 0.249 4 D C -0.106 176.186 176.300 -0.014 0.000 1.144 4 D CA 0.580 54.575 54.000 -0.009 0.000 0.880 4 D CB 0.683 41.476 40.800 -0.012 0.000 1.182 4 D HN 0.487 nan 8.370 nan 0.000 0.451 5 G N 2.571 111.361 108.800 -0.016 0.000 2.788 5 G HA2 0.376 4.335 3.960 -0.001 0.000 0.293 5 G HA3 0.376 4.335 3.960 -0.001 0.000 0.293 5 G C -1.983 172.904 174.900 -0.022 0.000 1.392 5 G CA -0.875 44.214 45.100 -0.018 0.000 0.810 5 G HN 0.327 nan 8.290 nan 0.000 0.508 6 P HA 0.055 nan 4.420 nan 0.000 0.220 6 P C 0.521 177.813 177.300 -0.014 0.000 1.152 6 P CA 0.737 63.824 63.100 -0.020 0.000 0.812 6 P CB 0.309 31.998 31.700 -0.018 0.000 0.792 7 Q N 0.544 120.338 119.800 -0.011 0.000 2.553 7 Q HA 0.288 4.627 4.340 -0.001 0.000 0.221 7 Q C -0.353 175.644 176.000 -0.006 0.000 1.219 7 Q CA 0.259 56.058 55.803 -0.007 0.000 0.955 7 Q CB 0.180 28.915 28.738 -0.006 0.000 1.399 7 Q HN 0.121 nan 8.270 nan 0.000 0.551 8 K N 1.352 121.749 120.400 -0.005 0.000 2.523 8 K HA 0.260 4.579 4.320 -0.001 0.000 0.257 8 K C -1.016 175.584 176.600 0.001 0.000 0.932 8 K CA -0.958 55.328 56.287 -0.002 0.000 0.812 8 K CB 2.013 34.511 32.500 -0.004 0.000 1.326 8 K HN 0.258 nan 8.250 nan 0.000 0.433 9 Q N 2.703 122.506 119.800 0.005 0.000 2.286 9 Q HA 0.150 4.489 4.340 -0.001 0.000 0.267 9 Q C -0.656 175.353 176.000 0.014 0.000 1.028 9 Q CA 0.484 56.291 55.803 0.007 0.000 0.901 9 Q CB 1.175 29.917 28.738 0.007 0.000 1.183 9 Q HN 0.473 nan 8.270 nan 0.000 0.392 10 Q N 1.678 121.485 119.800 0.013 0.000 2.413 10 Q HA 0.650 4.990 4.340 -0.001 0.000 0.276 10 Q C -0.885 175.128 176.000 0.022 0.000 1.099 10 Q CA -0.726 55.089 55.803 0.020 0.000 0.814 10 Q CB 2.239 30.980 28.738 0.004 0.000 1.379 10 Q HN 0.464 nan 8.270 nan 0.000 0.436 11 L N 1.506 122.758 121.223 0.048 0.000 2.381 11 L HA 0.496 4.836 4.340 -0.001 0.000 0.274 11 L C -0.412 176.483 176.870 0.041 0.000 0.988 11 L CA -0.386 54.484 54.840 0.050 0.000 0.824 11 L CB 2.051 44.157 42.059 0.079 0.000 1.263 11 L HN 0.679 nan 8.230 nan 0.000 0.410 15 L N 0.982 122.176 121.223 -0.048 0.000 2.255 15 L HA 0.429 4.769 4.340 -0.001 0.000 0.289 15 L C 0.187 177.201 176.870 0.241 0.000 1.046 15 L CA -0.487 54.372 54.840 0.032 0.000 0.816 15 L CB 1.529 43.510 42.059 -0.131 0.000 1.197 15 L HN 0.176 nan 8.230 nan 0.000 0.427 16 V N 4.366 124.390 119.914 0.184 0.000 2.472 16 V HA 0.304 4.423 4.120 -0.001 0.000 0.290 16 V C 0.166 176.198 176.094 -0.104 0.000 1.037 16 V CA -0.969 61.384 62.300 0.088 0.000 0.908 16 V CB 1.708 33.539 31.823 0.014 0.000 0.985 16 V HN 0.504 nan 8.190 nan 0.000 0.454 17 L N 3.920 124.890 121.223 -0.422 0.000 2.540 17 L HA 0.176 4.515 4.340 -0.001 0.000 0.276 17 L C 0.362 177.049 176.870 -0.305 0.000 1.212 17 L CA 0.856 55.206 54.840 -0.817 0.000 0.893 17 L CB 0.162 41.869 42.059 -0.587 0.000 1.138 17 L HN 0.715 nan 8.230 nan 0.000 0.491 18 D N 3.487 123.765 120.400 -0.204 0.000 2.505 18 D HA 0.116 4.755 4.640 -0.001 0.000 0.242 18 D C 0.732 177.022 176.300 -0.018 0.000 1.136 18 D CA -0.211 53.777 54.000 -0.020 0.000 0.954 18 D CB 0.901 41.781 40.800 0.133 0.000 1.002 18 D HN 0.724 nan 8.370 nan 0.000 0.512 19 Q N 0.752 120.528 119.800 -0.040 0.000 2.077 19 Q HA -0.203 4.136 4.340 -0.001 0.000 0.206 19 Q C 1.602 177.604 176.000 0.003 0.000 0.989 19 Q CA 2.113 57.903 55.803 -0.023 0.000 0.853 19 Q CB 0.152 28.873 28.738 -0.028 0.000 0.907 19 Q HN 0.537 nan 8.270 nan 0.000 0.418 20 D N -0.156 120.249 120.400 0.008 0.000 2.178 20 D HA -0.155 4.484 4.640 -0.001 0.000 0.202 20 D C 1.679 177.991 176.300 0.020 0.000 0.974 20 D CA 0.642 54.649 54.000 0.012 0.000 0.841 20 D CB -0.323 40.481 40.800 0.007 0.000 0.953 20 D HN 0.225 nan 8.370 nan 0.000 0.478 21 L N 0.827 122.067 121.223 0.029 0.000 2.131 21 L HA 0.030 4.370 4.340 -0.001 0.000 0.206 21 L C 2.087 179.001 176.870 0.074 0.000 1.087 21 L CA 1.596 56.456 54.840 0.034 0.000 0.767 21 L CB -0.992 41.072 42.059 0.008 0.000 0.917 21 L HN -0.019 nan 8.230 nan 0.000 0.441 22 T N -0.824 113.776 114.554 0.077 0.000 2.708 22 T HA -0.220 4.130 4.350 -0.001 0.000 0.266 22 T C 1.737 176.475 174.700 0.062 0.000 1.037 22 T CA 1.624 63.776 62.100 0.087 0.000 1.146 22 T CB -0.178 68.733 68.868 0.072 0.000 0.865 22 T HN 0.298 nan 8.240 nan 0.000 0.435 23 Q N 1.529 121.354 119.800 0.041 0.000 2.084 23 Q HA -0.022 4.317 4.340 -0.001 0.000 0.202 23 Q C 1.459 177.480 176.000 0.033 0.000 0.978 23 Q CA 1.323 57.144 55.803 0.030 0.000 0.844 23 Q CB -0.520 28.229 28.738 0.018 0.000 0.898 23 Q HN 0.660 nan 8.270 nan 0.000 0.426 27 L N 2.687 123.926 121.223 0.026 0.000 2.042 27 L HA -0.080 4.259 4.340 -0.001 0.000 0.210 27 L C 2.483 179.365 176.870 0.020 0.000 1.076 27 L CA 2.385 57.238 54.840 0.021 0.000 0.749 27 L CB -0.522 41.548 42.059 0.020 0.000 0.893 27 L HN 0.116 nan 8.230 nan 0.000 0.432 28 R N -0.082 120.432 120.500 0.024 0.000 2.096 28 R HA -0.172 4.167 4.340 -0.001 0.000 0.240 28 R C 2.241 178.550 176.300 0.015 0.000 1.139 28 R CA 2.577 58.690 56.100 0.021 0.000 0.952 28 R CB -1.337 28.978 30.300 0.025 0.000 0.854 28 R HN 0.494 nan 8.270 nan 0.000 0.436 29 V N -1.046 118.877 119.914 0.016 0.000 2.427 29 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 29 V C 2.167 178.268 176.094 0.011 0.000 1.051 29 V CA 2.163 64.471 62.300 0.012 0.000 1.048 29 V CB -0.675 31.156 31.823 0.014 0.000 0.666 29 V HN 0.535 nan 8.190 nan 0.000 0.456 30 E N 1.024 121.232 120.200 0.013 0.000 2.028 30 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 30 E C 2.303 178.909 176.600 0.009 0.000 0.988 30 E CA 1.770 58.176 56.400 0.011 0.000 0.799 30 E CB -0.174 29.534 29.700 0.012 0.000 0.755 30 E HN 0.706 nan 8.360 nan 0.000 0.447 31 S N 1.184 116.890 115.700 0.010 0.000 2.359 31 S HA -0.165 4.305 4.470 -0.001 0.000 0.224 31 S C 2.061 176.666 174.600 0.007 0.000 1.035 31 S CA 1.097 59.302 58.200 0.009 0.000 1.018 31 S CB -0.353 62.853 63.200 0.010 0.000 0.876 31 S HN 0.287 nan 8.310 nan 0.000 0.448 32 L N 0.926 122.154 121.223 0.007 0.000 2.127 32 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 32 L C 2.484 179.356 176.870 0.004 0.000 1.089 32 L CA 1.302 56.145 54.840 0.005 0.000 0.757 32 L CB -0.397 41.664 42.059 0.004 0.000 0.899 32 L HN 0.299 nan 8.230 nan 0.000 0.434 33 K N -0.455 119.948 120.400 0.005 0.000 2.021 33 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 33 K C 2.089 178.692 176.600 0.004 0.000 1.047 33 K CA 1.064 57.354 56.287 0.005 0.000 0.943 33 K CB -0.130 32.373 32.500 0.005 0.000 0.725 33 K HN 0.303 nan 8.250 nan 0.000 0.439 34 Q N 0.269 120.072 119.800 0.005 0.000 2.234 34 Q HA -0.122 4.217 4.340 -0.001 0.000 0.206 34 Q C 1.609 177.612 176.000 0.004 0.000 0.980 34 Q CA 1.129 56.935 55.803 0.005 0.000 0.869 34 Q CB 0.129 28.870 28.738 0.005 0.000 0.912 34 Q HN 0.107 nan 8.270 nan 0.000 0.436 35 R N -1.146 119.356 120.500 0.004 0.000 2.312 35 R HA 0.126 4.465 4.340 -0.001 0.000 0.205 35 R C 1.170 177.472 176.300 0.003 0.000 0.904 35 R CA 0.724 56.826 56.100 0.004 0.000 1.052 35 R CB 0.102 30.404 30.300 0.004 0.000 1.014 35 R HN 0.350 nan 8.270 nan 0.000 0.503 36 G N 1.934 110.736 108.800 0.003 0.000 2.203 36 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.263 36 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.263 36 G C -0.202 174.699 174.900 0.001 0.000 1.012 36 G CA 0.580 45.681 45.100 0.002 0.000 0.749 36 G HN 0.404 nan 8.290 nan 0.000 0.512 37 E N -0.300 119.901 120.200 0.002 0.000 2.349 37 E HA 0.463 4.813 4.350 -0.001 0.000 0.262 37 E C 0.473 177.073 176.600 0.000 0.000 1.088 37 E CA -0.552 55.848 56.400 0.001 0.000 0.899 37 E CB 0.984 30.685 29.700 0.002 0.000 1.044 37 E HN 0.294 nan 8.360 nan 0.000 0.420 38 K N 1.988 122.388 120.400 -0.001 0.000 2.118 38 K HA 0.126 4.445 4.320 -0.001 0.000 0.267 38 K C -0.278 176.320 176.600 -0.004 0.000 0.991 38 K CA -0.637 55.648 56.287 -0.003 0.000 0.916 38 K CB 0.734 33.232 32.500 -0.004 0.000 1.041 38 K HN 0.407 nan 8.250 nan 0.000 0.455 39 K N 2.511 122.907 120.400 -0.006 0.000 2.230 39 K HA 0.024 4.343 4.320 -0.001 0.000 0.253 39 K C -0.244 176.349 176.600 -0.011 0.000 1.008 39 K CA -0.333 55.949 56.287 -0.009 0.000 0.910 39 K CB 0.522 33.014 32.500 -0.014 0.000 0.994 39 K HN 0.462 nan 8.250 nan 0.000 0.495 40 Q N 0.573 120.366 119.800 -0.012 0.000 2.474 40 Q HA -0.076 4.263 4.340 -0.001 0.000 0.256 40 Q C -0.517 175.472 176.000 -0.017 0.000 1.048 40 Q CA 0.027 55.823 55.803 -0.013 0.000 0.922 40 Q CB 0.418 29.148 28.738 -0.014 0.000 1.288 40 Q HN 0.582 nan 8.270 nan 0.000 0.484 41 D N -0.229 120.162 120.400 -0.015 0.000 2.349 41 D HA 0.152 4.791 4.640 -0.001 0.000 0.266 41 D C 0.646 176.932 176.300 -0.023 0.000 1.293 41 D CA 1.421 55.411 54.000 -0.016 0.000 0.926 41 D CB -0.236 40.557 40.800 -0.012 0.000 1.090 41 D HN 0.692 nan 8.370 nan 0.000 0.502 42 G N 3.361 112.144 108.800 -0.029 0.000 2.175 42 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.244 42 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.244 42 G C 0.408 175.275 174.900 -0.055 0.000 0.982 42 G CA 0.198 45.275 45.100 -0.038 0.000 0.641 42 G HN 0.629 nan 8.290 nan 0.000 0.527 43 E N 0.390 120.558 120.200 -0.054 0.000 2.404 43 E HA 0.440 4.790 4.350 -0.001 0.000 0.261 43 E C 0.254 176.805 176.600 -0.082 0.000 1.074 43 E CA -0.169 56.187 56.400 -0.073 0.000 0.917 43 E CB 0.339 30.007 29.700 -0.054 0.000 0.965 43 E HN 0.196 nan 8.360 nan 0.000 0.433 44 K N 4.400 124.730 120.400 -0.117 0.000 2.293 44 K HA 0.296 4.615 4.320 -0.001 0.000 0.267 44 K C -1.358 175.187 176.600 -0.090 0.000 1.010 44 K CA -0.335 55.885 56.287 -0.112 0.000 0.875 44 K CB 0.581 32.981 32.500 -0.167 0.000 1.106 44 K HN 0.402 nan 8.250 nan 0.000 0.450 45 L N 5.587 126.780 121.223 -0.052 0.000 2.289 45 L HA 0.459 4.798 4.340 -0.001 0.000 0.285 45 L C 0.380 177.243 176.870 -0.011 0.000 1.049 45 L CA -1.057 53.766 54.840 -0.027 0.000 0.804 45 L CB 1.361 43.411 42.059 -0.014 0.000 1.195 45 L HN 0.664 nan 8.230 nan 0.000 0.428 46 I N 4.244 124.818 120.570 0.006 0.000 2.517 46 I HA 0.046 4.215 4.170 -0.001 0.000 0.285 46 I C 0.477 176.619 176.117 0.041 0.000 1.106 46 I CA -0.073 61.247 61.300 0.033 0.000 1.402 46 I CB 0.101 38.136 38.000 0.059 0.000 1.399 46 I HN 0.636 nan 8.210 nan 0.000 0.535 47 R N 8.802 129.331 120.500 0.048 0.000 2.641 47 R HA 0.188 4.527 4.340 -0.001 0.000 0.269 47 R C -1.402 174.940 176.300 0.071 0.000 1.074 47 R CA -1.238 54.892 56.100 0.050 0.000 1.133 47 R CB 0.137 30.467 30.300 0.049 0.000 1.029 47 R HN 0.511 nan 8.270 nan 0.000 0.488 48 P HA -0.179 nan 4.420 nan 0.000 0.221 48 P C 0.556 177.915 177.300 0.098 0.000 1.145 48 P CA 1.312 64.453 63.100 0.068 0.000 0.795 48 P CB 0.193 31.922 31.700 0.048 0.000 0.775 49 A N -0.531 122.361 122.820 0.119 0.000 2.208 49 A HA 0.011 4.331 4.320 -0.001 0.000 0.209 49 A C 0.999 178.754 177.584 0.285 0.000 1.161 49 A CA 0.282 52.429 52.037 0.184 0.000 0.782 49 A CB -0.516 18.576 19.000 0.154 0.000 0.816 49 A HN 0.228 nan 8.150 nan 0.000 0.477 50 E N -0.033 120.299 120.200 0.221 0.000 2.242 50 E HA 0.566 4.915 4.350 -0.001 0.000 0.275 50 E C -0.913 175.867 176.600 0.301 0.000 1.002 50 E CA -0.340 56.210 56.400 0.251 0.000 0.841 50 E CB 1.371 31.167 29.700 0.160 0.000 1.109 50 E HN 0.158 nan 8.360 nan 0.000 0.394 51 S N 0.916 116.864 115.700 0.413 0.000 2.549 51 S HA 0.348 4.817 4.470 -0.001 0.000 0.280 51 S C -0.734 174.145 174.600 0.466 0.000 1.109 51 S CA -0.788 57.659 58.200 0.412 0.000 0.905 51 S CB 1.713 65.228 63.200 0.524 0.000 1.081 51 S HN 0.243 nan 8.310 nan 0.000 0.477 52 V N 3.313 123.433 119.914 0.343 0.000 2.498 52 V HA 0.425 4.544 4.120 -0.001 0.000 0.279 52 V C -1.092 175.226 176.094 0.373 0.000 1.048 52 V CA -0.185 62.357 62.300 0.403 0.000 0.967 52 V CB 0.145 32.168 31.823 0.333 0.000 0.988 52 V HN 0.779 nan 8.190 nan 0.000 0.473 53 Y N 3.291 123.808 120.300 0.363 0.000 2.549 53 Y HA 0.684 5.233 4.550 -0.001 0.000 0.339 53 Y C 0.295 176.413 175.900 0.362 0.000 1.053 53 Y CA -0.906 57.375 58.100 0.301 0.000 1.105 53 Y CB 1.798 40.389 38.460 0.217 0.000 1.258 53 Y HN 0.479 nan 8.280 nan 0.000 0.478 54 R N 2.180 122.878 120.500 0.331 0.000 2.686 54 R HA 0.683 5.022 4.340 -0.001 0.000 0.286 54 R C -2.256 174.090 176.300 0.077 0.000 0.969 54 R CA -0.973 55.197 56.100 0.117 0.000 0.898 54 R CB 1.522 31.835 30.300 0.022 0.000 1.183 54 R HN 0.640 nan 8.270 nan 0.000 0.456 55 L N 3.720 124.935 121.223 -0.014 0.000 2.372 55 L HA 0.420 4.760 4.340 -0.001 0.000 0.274 55 L C -1.459 175.224 176.870 -0.311 0.000 0.988 55 L CA -0.252 54.511 54.840 -0.129 0.000 0.833 55 L CB 1.896 43.921 42.059 -0.057 0.000 1.236 55 L HN 0.589 nan 8.230 nan 0.000 0.410 56 D N 5.644 125.897 120.400 -0.245 0.000 2.396 56 D HA 0.190 4.830 4.640 -0.001 0.000 0.225 56 D C -0.567 175.626 176.300 -0.177 0.000 1.121 56 D CA 0.032 53.930 54.000 -0.171 0.000 0.853 56 D CB 0.620 41.372 40.800 -0.079 0.000 1.043 56 D HN 0.363 nan 8.370 nan 0.000 0.500 57 F N 3.115 123.041 119.950 -0.039 0.000 2.556 57 F HA 0.041 4.567 4.527 -0.001 0.000 0.344 57 F C 2.227 177.986 175.800 -0.069 0.000 1.255 57 F CA -0.492 57.466 58.000 -0.069 0.000 1.091 57 F CB -0.138 38.800 39.000 -0.104 0.000 1.325 57 F HN 0.397 nan 8.300 nan 0.000 0.627 58 I N -0.523 120.088 120.570 0.068 0.000 2.700 58 I HA -0.152 4.017 4.170 -0.001 0.000 0.261 58 I C 0.583 176.715 176.117 0.026 0.000 1.219 58 I CA 1.005 62.324 61.300 0.032 0.000 1.463 58 I CB -0.273 37.732 38.000 0.009 0.000 1.092 58 I HN 0.550 nan 8.210 nan 0.000 0.452 59 Q N 0.740 120.558 119.800 0.030 0.000 2.315 59 Q HA 0.310 4.650 4.340 -0.001 0.000 0.273 59 Q C -0.404 175.565 176.000 -0.053 0.000 1.053 59 Q CA -0.580 55.212 55.803 -0.019 0.000 0.817 59 Q CB 2.229 30.944 28.738 -0.038 0.000 1.326 59 Q HN 0.277 nan 8.270 nan 0.000 0.423 60 Q N 0.644 120.382 119.800 -0.102 0.000 2.391 60 Q HA 0.178 4.517 4.340 -0.001 0.000 0.243 60 Q C -0.181 175.689 176.000 -0.216 0.000 0.874 60 Q CA 0.037 55.715 55.803 -0.209 0.000 0.950 60 Q CB 1.140 29.765 28.738 -0.188 0.000 1.103 60 Q HN 0.512 nan 8.270 nan 0.000 0.544 61 Q N 0.872 120.589 119.800 -0.139 0.000 2.193 61 Q HA 0.248 4.587 4.340 -0.001 0.000 0.246 61 Q C -0.543 175.398 176.000 -0.098 0.000 0.959 61 Q CA -0.224 55.512 55.803 -0.112 0.000 0.904 61 Q CB 1.070 29.763 28.738 -0.076 0.000 1.238 61 Q HN 0.063 nan 8.270 nan 0.000 0.469 62 K N 0.403 120.759 120.400 -0.074 0.000 3.148 62 K HA -0.189 4.130 4.320 -0.001 0.000 0.267 62 K C -0.699 175.870 176.600 -0.051 0.000 0.996 62 K CA 0.284 56.542 56.287 -0.047 0.000 0.737 62 K CB -1.498 30.982 32.500 -0.032 0.000 1.308 62 K HN 0.425 nan 8.250 nan 0.000 0.470 63 L N 0.551 121.726 121.223 -0.079 0.000 2.334 63 L HA 0.407 4.746 4.340 -0.001 0.000 0.276 63 L C -0.007 176.906 176.870 0.072 0.000 1.014 63 L CA -0.657 54.134 54.840 -0.081 0.000 0.815 63 L CB 1.862 43.693 42.059 -0.379 0.000 1.268 63 L HN 0.206 nan 8.230 nan 0.000 0.428 64 Q N 2.587 122.523 119.800 0.227 0.000 2.274 64 Q HA 0.301 4.640 4.340 -0.001 0.000 0.268 64 Q C -1.366 174.871 176.000 0.395 0.000 1.015 64 Q CA -0.735 55.228 55.803 0.267 0.000 0.775 64 Q CB 2.124 30.946 28.738 0.140 0.000 1.256 64 Q HN 0.494 nan 8.270 nan 0.000 0.442 65 F N 3.782 123.872 119.950 0.233 0.000 2.578 65 F HA 0.045 4.572 4.527 -0.001 0.000 0.381 65 F C 0.370 176.096 175.800 -0.123 0.000 1.069 65 F CA 0.892 58.823 58.000 -0.115 0.000 1.231 65 F CB 0.905 39.806 39.000 -0.166 0.000 1.086 65 F HN 0.826 nan 8.300 nan 0.000 0.564 66 D N 2.937 122.737 120.400 -1.001 0.000 2.943 66 D HA 0.054 4.693 4.640 -0.001 0.000 0.282 66 D C -0.312 175.416 176.300 -0.954 0.000 1.148 66 D CA 1.083 54.691 54.000 -0.654 0.000 1.006 66 D CB 0.253 40.891 40.800 -0.270 0.000 1.168 66 D HN 0.663 nan 8.370 nan 0.000 0.450 67 H N -2.976 115.253 119.070 -1.402 0.000 2.967 67 H HA 0.229 4.784 4.556 -0.001 0.000 0.318 67 H C -1.560 173.339 175.328 -0.715 0.000 1.375 67 H CA -1.035 54.450 56.048 -0.937 0.000 1.132 67 H CB -0.503 29.037 29.762 -0.370 0.000 1.848 67 H HN 0.063 nan 8.280 nan 0.000 0.524 68 W N 0.667 121.803 121.300 -0.274 0.000 2.375 68 W HA 0.357 5.016 4.660 -0.001 0.000 0.336 68 W C 0.679 176.894 176.519 -0.507 0.000 1.160 68 W CA -0.234 56.889 57.345 -0.371 0.000 1.266 68 W CB 0.781 30.072 29.460 -0.281 0.000 1.195 68 W HN 0.548 nan 8.180 nan 0.000 0.599 69 N N 1.770 120.315 118.700 -0.259 0.000 2.791 69 N HA 0.227 4.966 4.740 -0.001 0.000 0.265 69 N C -2.053 173.261 175.510 -0.327 0.000 1.580 69 N CA -0.139 52.746 53.050 -0.275 0.000 0.809 69 N CB 0.404 38.719 38.487 -0.286 0.000 1.178 69 N HN 0.122 nan 8.380 nan 0.000 0.499 70 V N 1.681 121.280 119.914 -0.526 0.000 2.370 70 V HA 0.551 4.671 4.120 -0.001 0.000 0.283 70 V C -0.083 175.755 176.094 -0.426 0.000 1.023 70 V CA -0.669 61.231 62.300 -0.667 0.000 0.857 70 V CB 1.581 32.513 31.823 -1.486 0.000 0.985 70 V HN 0.095 nan 8.190 nan 0.000 0.443 71 V N 6.465 126.229 119.914 -0.249 0.000 2.709 71 V HA 0.525 4.645 4.120 -0.001 0.000 0.308 71 V C -0.503 175.555 176.094 -0.061 0.000 1.062 71 V CA -0.546 61.682 62.300 -0.120 0.000 0.901 71 V CB 2.227 34.005 31.823 -0.076 0.000 1.003 71 V HN 0.655 nan 8.190 nan 0.000 0.425 72 L N 3.834 125.052 121.223 -0.008 0.000 2.313 72 L HA 0.489 4.828 4.340 -0.001 0.000 0.283 72 L C 0.536 177.431 176.870 0.042 0.000 1.013 72 L CA -0.622 54.240 54.840 0.037 0.000 0.816 72 L CB 1.967 44.070 42.059 0.074 0.000 1.236 72 L HN 0.845 nan 8.230 nan 0.000 0.419 73 D N 0.798 121.223 120.400 0.043 0.000 2.349 73 D HA 0.015 4.654 4.640 -0.001 0.000 0.224 73 D C 0.037 176.364 176.300 0.045 0.000 1.029 73 D CA 0.356 54.378 54.000 0.037 0.000 0.879 73 D CB 0.311 41.128 40.800 0.029 0.000 0.906 73 D HN 0.055 nan 8.370 nan 0.000 0.528 74 K N 0.341 120.777 120.400 0.059 0.000 2.469 74 K HA 0.438 4.757 4.320 -0.001 0.000 0.254 74 K C -2.909 173.739 176.600 0.080 0.000 0.939 74 K CA -2.179 54.145 56.287 0.062 0.000 0.812 74 K CB 1.737 34.273 32.500 0.060 0.000 1.301 74 K HN -0.159 nan 8.250 nan 0.000 0.433 75 P HA 0.237 nan 4.420 nan 0.000 0.266 75 P C -0.184 177.182 177.300 0.111 0.000 1.195 75 P CA 0.353 63.512 63.100 0.099 0.000 0.768 75 P CB 0.646 32.396 31.700 0.083 0.000 0.838 76 G N 1.069 109.956 108.800 0.145 0.000 2.323 76 G HA2 0.447 4.406 3.960 -0.001 0.000 0.291 76 G HA3 0.447 4.406 3.960 -0.001 0.000 0.291 76 G C -1.980 173.040 174.900 0.199 0.000 1.278 76 G CA -0.591 44.598 45.100 0.148 0.000 0.860 76 G HN 0.590 nan 8.290 nan 0.000 0.504 77 K N -0.969 119.536 120.400 0.175 0.000 2.523 77 K HA 0.703 5.022 4.320 -0.001 0.000 0.257 77 K C -1.173 175.495 176.600 0.112 0.000 0.932 77 K CA -0.735 55.671 56.287 0.198 0.000 0.812 77 K CB 2.532 35.119 32.500 0.145 0.000 1.326 77 K HN 1.363 nan 8.250 nan 0.000 0.433 78 V N -0.858 119.109 119.914 0.088 0.000 2.888 78 V HA 0.647 4.766 4.120 -0.001 0.000 0.309 78 V C -1.026 175.052 176.094 -0.026 0.000 1.114 78 V CA -0.562 61.681 62.300 -0.094 0.000 0.940 78 V CB 1.750 33.410 31.823 -0.273 0.000 1.021 78 V HN 0.740 nan 8.190 nan 0.000 0.426 79 T N 5.368 119.861 114.554 -0.103 0.000 2.792 79 T HA 0.682 5.031 4.350 -0.001 0.000 0.280 79 T C -0.300 174.360 174.700 -0.067 0.000 0.990 79 T CA -0.136 61.939 62.100 -0.042 0.000 0.960 79 T CB 1.152 70.005 68.868 -0.026 0.000 0.939 79 T HN 0.671 nan 8.240 nan 0.000 0.439 80 I N 3.526 124.092 120.570 -0.006 0.000 2.328 80 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 80 I C 0.058 176.338 176.117 0.272 0.000 1.012 80 I CA -0.559 60.778 61.300 0.062 0.000 1.195 80 I CB 1.187 39.145 38.000 -0.070 0.000 1.350 80 I HN 0.514 nan 8.210 nan 0.000 0.464 81 T N 4.671 119.391 114.554 0.278 0.000 2.770 81 T HA 0.446 4.795 4.350 -0.001 0.000 0.283 81 T C 0.485 175.403 174.700 0.363 0.000 0.988 81 T CA -0.571 61.653 62.100 0.207 0.000 0.957 81 T CB 1.632 70.544 68.868 0.073 0.000 0.930 81 T HN 0.718 nan 8.240 nan 0.000 0.443 82 G N 1.992 110.963 108.800 0.286 0.000 2.537 82 G HA2 0.561 4.521 3.960 -0.001 0.000 0.273 82 G HA3 0.561 4.521 3.960 -0.001 0.000 0.273 82 G C 0.030 174.949 174.900 0.032 0.000 1.189 82 G CA -0.544 44.672 45.100 0.193 0.000 0.881 82 G HN 0.790 nan 8.290 nan 0.000 0.535 83 T N -2.422 112.143 114.554 0.019 0.000 2.924 83 T HA 0.592 4.942 4.350 -0.001 0.000 0.291 83 T C 0.331 175.118 174.700 0.146 0.000 1.045 83 T CA -0.488 61.687 62.100 0.124 0.000 1.015 83 T CB 1.599 70.668 68.868 0.336 0.000 1.103 83 T HN 0.659 nan 8.240 nan 0.000 0.496 84 S N 0.806 116.597 115.700 0.153 0.000 2.558 84 S HA 0.004 4.474 4.470 -0.001 0.000 0.288 84 S C 1.263 175.983 174.600 0.200 0.000 1.318 84 S CA -0.358 57.930 58.200 0.147 0.000 1.056 84 S CB 0.154 63.428 63.200 0.124 0.000 0.853 84 S HN 0.695 nan 8.310 nan 0.000 0.505 85 Q N 2.673 122.555 119.800 0.137 0.000 2.515 85 Q HA 0.009 4.348 4.340 -0.001 0.000 0.212 85 Q C 0.717 176.788 176.000 0.118 0.000 0.970 85 Q CA 0.599 56.476 55.803 0.123 0.000 0.941 85 Q CB -0.255 28.526 28.738 0.073 0.000 0.998 85 Q HN 0.647 nan 8.270 nan 0.000 0.518 86 N N -0.921 117.861 118.700 0.137 0.000 2.373 86 N HA -0.062 4.678 4.740 -0.001 0.000 0.181 86 N C -0.039 175.587 175.510 0.193 0.000 1.082 86 N CA 0.082 53.207 53.050 0.125 0.000 0.885 86 N CB -0.031 38.519 38.487 0.104 0.000 0.977 86 N HN 0.216 nan 8.380 nan 0.000 0.462 87 W N 2.873 124.198 121.300 0.043 0.000 2.388 87 W HA 0.293 4.953 4.660 -0.001 0.000 0.308 87 W C -0.687 175.855 176.519 0.038 0.000 1.263 87 W CA -0.504 56.859 57.345 0.029 0.000 1.286 87 W CB 0.282 29.755 29.460 0.022 0.000 1.294 87 W HN -0.278 nan 8.180 nan 0.000 0.493 88 T N 10.067 124.448 114.554 -0.288 0.000 2.853 88 T HA 0.160 4.510 4.350 -0.001 0.000 0.317 88 T C -1.648 172.620 174.700 -0.719 0.000 1.059 88 T CA -1.049 60.788 62.100 -0.438 0.000 0.954 88 T CB 1.371 70.149 68.868 -0.150 0.000 0.994 88 T HN 0.203 nan 8.240 nan 0.000 0.479 89 P HA -0.155 nan 4.420 nan 0.000 0.217 89 P C 1.170 178.276 177.300 -0.324 0.000 1.148 89 P CA 1.072 63.598 63.100 -0.956 0.000 0.834 89 P CB 0.222 31.169 31.700 -1.255 0.000 0.783 90 D N -1.447 118.790 120.400 -0.271 0.000 2.219 90 D HA -0.061 4.578 4.640 -0.001 0.000 0.205 90 D C 1.861 178.126 176.300 -0.058 0.000 0.970 90 D CA 1.018 54.945 54.000 -0.123 0.000 0.851 90 D CB -0.188 40.555 40.800 -0.095 0.000 0.943 90 D HN 0.256 nan 8.370 nan 0.000 0.488 91 L N -0.374 120.819 121.223 -0.051 0.000 2.286 91 L HA 0.107 4.447 4.340 -0.001 0.000 0.203 91 L C 1.054 177.965 176.870 0.069 0.000 1.068 91 L CA 0.627 55.473 54.840 0.010 0.000 0.811 91 L CB -0.069 41.995 42.059 0.009 0.000 0.989 91 L HN -0.037 nan 8.230 nan 0.000 0.467 92 T N -3.079 111.567 114.554 0.153 0.000 2.887 92 T HA 0.360 4.709 4.350 -0.001 0.000 0.292 92 T C -0.597 174.288 174.700 0.307 0.000 1.087 92 T CA -0.787 61.437 62.100 0.207 0.000 1.009 92 T CB 1.693 70.687 68.868 0.209 0.000 1.203 92 T HN -0.043 nan 8.240 nan 0.000 0.518 93 N N 0.414 119.202 118.700 0.148 0.000 2.514 93 N HA 0.448 5.188 4.740 -0.001 0.000 0.277 93 N C -0.007 175.436 175.510 -0.110 0.000 1.126 93 N CA -0.812 52.279 53.050 0.069 0.000 0.978 93 N CB 0.734 39.227 38.487 0.011 0.000 1.106 93 N HN 0.525 nan 8.380 nan 0.000 0.461 97 R N 1.805 122.258 120.500 -0.078 0.000 2.280 97 R HA 0.187 4.527 4.340 -0.001 0.000 0.207 97 R C 1.660 177.925 176.300 -0.059 0.000 1.043 97 R CA 1.120 57.185 56.100 -0.058 0.000 1.006 97 R CB -0.370 29.905 30.300 -0.042 0.000 0.885 97 R HN 0.331 nan 8.270 nan 0.000 0.467 98 Q N 0.776 120.524 119.800 -0.087 0.000 2.403 98 Q HA 0.200 4.539 4.340 -0.001 0.000 0.203 98 Q C -0.197 175.764 176.000 -0.065 0.000 0.932 98 Q CA 0.044 55.805 55.803 -0.070 0.000 0.945 98 Q CB 0.311 28.982 28.738 -0.112 0.000 1.045 98 Q HN 0.349 nan 8.270 nan 0.000 0.511 99 L N 1.759 122.932 121.223 -0.083 0.000 2.290 99 L HA 0.235 4.574 4.340 -0.001 0.000 0.284 99 L C -0.232 176.591 176.870 -0.078 0.000 1.078 99 L CA -0.390 54.406 54.840 -0.073 0.000 0.815 99 L CB 0.624 42.636 42.059 -0.077 0.000 1.162 99 L HN 0.067 nan 8.230 nan 0.000 0.435 100 L N 2.642 123.804 121.223 -0.103 0.000 2.397 100 L HA 0.259 4.598 4.340 -0.001 0.000 0.271 100 L C -0.223 176.511 176.870 -0.226 0.000 1.148 100 L CA -0.139 54.607 54.840 -0.157 0.000 0.825 100 L CB 0.923 42.864 42.059 -0.197 0.000 1.117 100 L HN 0.566 nan 8.230 nan 0.000 0.456 101 D N 3.340 123.636 120.400 -0.174 0.000 2.375 101 D HA 0.493 5.132 4.640 -0.001 0.000 0.247 101 D C -2.343 173.868 176.300 -0.148 0.000 1.061 101 D CA -1.223 52.685 54.000 -0.153 0.000 0.834 101 D CB 1.738 42.487 40.800 -0.084 0.000 1.247 101 D HN 0.239 nan 8.370 nan 0.000 0.489 102 P HA 0.519 nan 4.420 nan 0.000 0.283 102 P C -1.370 175.762 177.300 -0.281 0.000 1.278 102 P CA -0.753 62.261 63.100 -0.143 0.000 0.834 102 P CB 1.503 33.181 31.700 -0.037 0.000 1.150 103 A N 0.281 123.004 122.820 -0.162 0.000 2.282 103 A HA 0.676 4.995 4.320 -0.001 0.000 0.319 103 A C -0.194 177.409 177.584 0.032 0.000 1.121 103 A CA -0.600 51.373 52.037 -0.107 0.000 0.836 103 A CB 0.426 19.391 19.000 -0.058 0.000 1.146 103 A HN 0.623 nan 8.150 nan 0.000 0.494 104 A N 1.172 124.053 122.820 0.102 0.000 2.274 104 A HA 0.652 4.971 4.320 -0.001 0.000 0.309 104 A C -0.466 176.937 177.584 -0.301 0.000 1.226 104 A CA -0.319 51.595 52.037 -0.204 0.000 0.853 104 A CB -0.110 18.583 19.000 -0.510 0.000 1.146 104 A HN 0.667 nan 8.150 nan 0.000 0.518 105 I N 2.404 122.737 120.570 -0.396 0.000 2.406 105 I HA 0.478 4.648 4.170 -0.001 0.000 0.290 105 I C -1.201 174.721 176.117 -0.325 0.000 0.999 105 I CA -0.223 60.990 61.300 -0.144 0.000 1.124 105 I CB 1.396 39.459 38.000 0.105 0.000 1.289 105 I HN 0.532 nan 8.210 nan 0.000 0.441 106 F N 4.868 124.880 119.950 0.103 0.000 2.546 106 F HA 0.660 5.187 4.527 -0.001 0.000 0.320 106 F C -0.538 175.387 175.800 0.209 0.000 1.076 106 F CA -0.624 57.374 58.000 -0.004 0.000 0.928 106 F CB 1.759 40.662 39.000 -0.162 0.000 1.189 106 F HN 0.503 nan 8.300 nan 0.000 0.465 107 W N 1.366 122.802 121.300 0.228 0.000 3.137 107 W HA 0.766 5.425 4.660 -0.001 0.000 0.324 107 W C -1.928 174.670 176.519 0.132 0.000 1.253 107 W CA -1.404 56.022 57.345 0.135 0.000 1.183 107 W CB 1.324 30.828 29.460 0.073 0.000 1.424 107 W HN 0.576 nan 8.180 nan 0.000 0.566 108 R N 2.756 123.456 120.500 0.334 0.000 2.483 108 R HA 0.423 4.763 4.340 -0.001 0.000 0.303 108 R C -0.665 175.777 176.300 0.237 0.000 0.987 108 R CA -0.663 55.566 56.100 0.214 0.000 0.881 108 R CB 1.354 31.736 30.300 0.137 0.000 1.177 108 R HN 0.676 nan 8.270 nan 0.000 0.451 109 K N 1.946 122.486 120.400 0.233 0.000 2.107 109 K HA 0.051 4.370 4.320 -0.001 0.000 0.251 109 K C 0.822 177.487 176.600 0.109 0.000 1.012 109 K CA -0.501 55.889 56.287 0.172 0.000 0.920 109 K CB 1.118 33.722 32.500 0.174 0.000 1.033 109 K HN 0.612 nan 8.250 nan 0.000 0.478 110 E N 1.309 121.558 120.200 0.081 0.000 2.094 110 E HA -0.326 4.023 4.350 -0.001 0.000 0.232 110 E C 0.613 177.244 176.600 0.052 0.000 1.055 110 E CA 2.111 58.547 56.400 0.059 0.000 0.923 110 E CB 0.073 29.799 29.700 0.044 0.000 0.815 110 E HN 0.497 nan 8.360 nan 0.000 0.502 111 D N -0.221 120.207 120.400 0.045 0.000 2.349 111 D HA 0.003 4.642 4.640 -0.001 0.000 0.215 111 D C 0.347 176.671 176.300 0.039 0.000 1.016 111 D CA 0.365 54.387 54.000 0.038 0.000 0.870 111 D CB 0.221 41.039 40.800 0.029 0.000 0.917 111 D HN 0.098 nan 8.370 nan 0.000 0.524 112 S N 0.028 115.757 115.700 0.048 0.000 2.646 112 S HA 0.253 4.722 4.470 -0.001 0.000 0.276 112 S C 0.488 175.117 174.600 0.049 0.000 1.222 112 S CA -0.667 57.560 58.200 0.046 0.000 1.014 112 S CB 2.144 65.374 63.200 0.051 0.000 0.991 112 S HN -0.208 nan 8.310 nan 0.000 0.533 113 D N 0.531 120.956 120.400 0.041 0.000 2.389 113 D HA 0.325 4.964 4.640 -0.001 0.000 0.206 113 D C 1.081 177.408 176.300 0.045 0.000 1.055 113 D CA 0.276 54.301 54.000 0.041 0.000 0.856 113 D CB 0.068 40.887 40.800 0.032 0.000 0.957 113 D HN 0.704 nan 8.370 nan 0.000 0.509 117 W N 0.672 121.296 121.300 -1.126 0.000 2.923 117 W HA 0.457 5.116 4.660 -0.001 0.000 0.373 117 W C -0.917 175.288 176.519 -0.524 0.000 1.205 117 W CA -0.832 55.827 57.345 -1.144 0.000 1.180 117 W CB -0.072 28.792 29.460 -0.994 0.000 1.477 117 W HN 0.258 nan 8.180 nan 0.000 0.581 118 N N 0.812 119.491 118.700 -0.036 0.000 2.895 118 N HA 0.049 4.788 4.740 -0.001 0.000 0.277 118 N C 0.241 175.812 175.510 0.101 0.000 1.185 118 N CA 0.100 53.195 53.050 0.075 0.000 1.106 118 N CB 0.535 39.087 38.487 0.109 0.000 1.422 118 N HN 0.670 nan 8.380 nan 0.000 0.521 119 E N 1.546 121.731 120.200 -0.025 0.000 2.095 119 E HA -0.299 4.050 4.350 -0.001 0.000 0.212 119 E C 1.821 178.540 176.600 0.198 0.000 1.044 119 E CA 2.794 59.258 56.400 0.108 0.000 0.857 119 E CB -0.479 29.168 29.700 -0.087 0.000 0.764 119 E HN 0.734 nan 8.360 nan 0.000 0.462 120 A N 0.983 123.871 122.820 0.114 0.000 1.877 120 A HA -0.238 4.081 4.320 -0.001 0.000 0.216 120 A C 1.812 179.479 177.584 0.138 0.000 1.186 120 A CA 2.014 54.121 52.037 0.117 0.000 0.620 120 A CB -0.549 18.495 19.000 0.075 0.000 0.822 120 A HN 0.147 nan 8.150 nan 0.000 0.443 121 D N -0.227 120.246 120.400 0.122 0.000 2.123 121 D HA 0.046 4.685 4.640 -0.001 0.000 0.200 121 D C 2.241 178.660 176.300 0.198 0.000 0.976 121 D CA 1.361 55.436 54.000 0.125 0.000 0.831 121 D CB -0.453 40.391 40.800 0.074 0.000 0.974 121 D HN 0.398 nan 8.370 nan 0.000 0.469 122 A N 0.728 123.660 122.820 0.187 0.000 1.933 122 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 122 A C 2.123 179.977 177.584 0.450 0.000 1.175 122 A CA 0.980 53.151 52.037 0.223 0.000 0.628 122 A CB -0.561 18.451 19.000 0.020 0.000 0.814 122 A HN 0.236 nan 8.150 nan 0.000 0.444 123 L N -0.080 121.360 121.223 0.361 0.000 2.044 123 L HA -0.066 4.273 4.340 -0.001 0.000 0.205 123 L C 2.276 179.238 176.870 0.153 0.000 1.075 123 L CA 2.571 57.593 54.840 0.304 0.000 0.747 123 L CB -0.720 41.521 42.059 0.303 0.000 0.903 123 L HN 0.592 nan 8.230 nan 0.000 0.435 124 E N -1.047 119.259 120.200 0.177 0.000 2.070 124 E HA -0.311 4.038 4.350 -0.001 0.000 0.197 124 E C 2.186 178.899 176.600 0.188 0.000 1.004 124 E CA 1.707 58.196 56.400 0.148 0.000 0.805 124 E CB -0.389 29.392 29.700 0.134 0.000 0.744 124 E HN 0.464 nan 8.360 nan 0.000 0.451 125 F N 1.194 121.180 119.950 0.059 0.000 2.095 125 F HA -0.043 4.484 4.527 -0.001 0.000 0.298 125 F C 2.118 177.892 175.800 -0.043 0.000 1.104 125 F CA 1.856 59.914 58.000 0.097 0.000 1.232 125 F CB -1.151 37.984 39.000 0.224 0.000 0.987 125 F HN 0.097 nan 8.300 nan 0.000 0.475 126 G N 0.341 108.934 108.800 -0.345 0.000 2.440 126 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 126 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 126 G C 1.516 175.826 174.900 -0.984 0.000 1.154 126 G CA 0.783 44.952 45.100 -1.552 0.000 0.767 126 G HN 0.450 nan 8.290 nan 0.000 0.552 127 E N 0.652 120.599 120.200 -0.422 0.000 2.160 127 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 127 E C 2.610 179.232 176.600 0.037 0.000 0.991 127 E CA 0.637 57.009 56.400 -0.046 0.000 0.810 127 E CB -0.208 29.524 29.700 0.053 0.000 0.742 127 E HN 0.473 nan 8.360 nan 0.000 0.466 128 R N 0.482 121.017 120.500 0.058 0.000 2.148 128 R HA 0.016 4.355 4.340 -0.001 0.000 0.223 128 R C 2.590 178.972 176.300 0.137 0.000 1.088 128 R CA 0.459 56.635 56.100 0.127 0.000 0.985 128 R CB -0.314 30.118 30.300 0.221 0.000 0.880 128 R HN 0.158 nan 8.270 nan 0.000 0.451 129 L N 0.320 121.630 121.223 0.145 0.000 2.127 129 L HA -0.220 4.120 4.340 -0.001 0.000 0.211 129 L C 2.658 179.632 176.870 0.175 0.000 1.089 129 L CA 1.308 56.308 54.840 0.266 0.000 0.757 129 L CB -0.628 41.669 42.059 0.398 0.000 0.899 129 L HN 0.224 nan 8.230 nan 0.000 0.434 130 S N -0.159 115.646 115.700 0.174 0.000 2.370 130 S HA -0.212 4.257 4.470 -0.001 0.000 0.226 130 S C 1.663 176.191 174.600 -0.120 0.000 1.033 130 S CA 1.761 59.959 58.200 -0.003 0.000 1.011 130 S CB -0.176 63.081 63.200 0.094 0.000 0.852 130 S HN 0.422 nan 8.310 nan 0.000 0.457 131 D N 0.992 121.363 120.400 -0.049 0.000 2.162 131 D HA 0.044 4.683 4.640 -0.001 0.000 0.203 131 D C 1.992 178.225 176.300 -0.112 0.000 0.967 131 D CA 0.737 54.697 54.000 -0.068 0.000 0.840 131 D CB -0.329 40.464 40.800 -0.012 0.000 0.972 131 D HN 0.400 nan 8.370 nan 0.000 0.482 132 L N 0.828 121.998 121.223 -0.089 0.000 2.131 132 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 132 L C 2.496 179.170 176.870 -0.328 0.000 1.092 132 L CA 0.829 55.613 54.840 -0.092 0.000 0.759 132 L CB -0.340 41.757 42.059 0.063 0.000 0.903 132 L HN -0.035 nan 8.230 nan 0.000 0.435 133 A N 0.211 122.605 122.820 -0.709 0.000 1.969 133 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 133 A C 2.282 179.482 177.584 -0.639 0.000 1.169 133 A CA 1.441 52.639 52.037 -1.399 0.000 0.635 133 A CB -0.268 17.719 19.000 -1.689 0.000 0.810 133 A HN 0.323 nan 8.150 nan 0.000 0.445 134 K N -0.429 119.743 120.400 -0.381 0.000 2.283 134 K HA 0.054 4.373 4.320 -0.001 0.000 0.202 134 K C 1.558 178.065 176.600 -0.155 0.000 1.048 134 K CA 1.093 57.247 56.287 -0.222 0.000 0.948 134 K CB -0.243 32.165 32.500 -0.153 0.000 0.742 134 K HN 0.551 nan 8.250 nan 0.000 0.458 135 I N 0.908 121.391 120.570 -0.146 0.000 2.353 135 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 135 I C 0.789 176.870 176.117 -0.060 0.000 1.119 135 I CA 0.702 61.956 61.300 -0.077 0.000 1.417 135 I CB 0.042 38.017 38.000 -0.042 0.000 1.078 135 I HN 0.173 nan 8.210 nan 0.000 0.421 136 R N -0.730 119.721 120.500 -0.081 0.000 2.739 136 R HA 0.241 4.580 4.340 -0.001 0.000 0.266 136 R C -0.374 175.937 176.300 0.017 0.000 1.044 136 R CA -0.758 55.327 56.100 -0.025 0.000 0.885 136 R CB 0.859 31.168 30.300 0.015 0.000 1.260 136 R HN -0.292 nan 8.270 nan 0.000 0.477 137 K N 0.265 120.699 120.400 0.057 0.000 2.281 137 K HA -0.013 4.306 4.320 -0.001 0.000 0.203 137 K C 0.322 177.069 176.600 0.246 0.000 1.046 137 K CA 1.376 57.754 56.287 0.152 0.000 0.938 137 K CB 0.087 32.631 32.500 0.074 0.000 0.737 137 K HN 0.361 nan 8.250 nan 0.000 0.458 141 F N 1.603 121.829 119.950 0.461 0.000 2.613 141 F HA 0.725 5.251 4.527 -0.001 0.000 0.314 141 F C -0.950 175.067 175.800 0.361 0.000 1.075 141 F CA -0.955 57.273 58.000 0.379 0.000 0.945 141 F CB 1.865 41.050 39.000 0.309 0.000 1.310 141 F HN 0.188 nan 8.300 nan 0.000 0.467 142 L N 3.402 124.900 121.223 0.459 0.000 2.319 142 L HA 0.539 4.878 4.340 -0.001 0.000 0.281 142 L C -1.025 175.978 176.870 0.221 0.000 1.005 142 L CA -0.430 54.601 54.840 0.318 0.000 0.828 142 L CB 1.379 43.555 42.059 0.195 0.000 1.227 142 L HN 0.481 nan 8.230 nan 0.000 0.415 143 I N 2.874 123.552 120.570 0.181 0.000 2.330 143 I HA 0.232 4.402 4.170 -0.001 0.000 0.289 143 I C -0.029 175.997 176.117 -0.152 0.000 1.001 143 I CA -0.312 60.920 61.300 -0.113 0.000 1.193 143 I CB 1.813 39.557 38.000 -0.427 0.000 1.345 143 I HN 0.487 nan 8.210 nan 0.000 0.461 144 T N 6.522 120.960 114.554 -0.193 0.000 2.743 144 T HA 0.421 4.770 4.350 -0.001 0.000 0.293 144 T C -0.338 174.217 174.700 -0.241 0.000 0.945 144 T CA -0.192 61.857 62.100 -0.086 0.000 1.030 144 T CB 0.140 68.998 68.868 -0.017 0.000 0.912 144 T HN 0.104 nan 8.240 nan 0.000 0.483 145 F N 2.104 122.093 119.950 0.066 0.000 2.410 145 F HA 0.534 5.060 4.527 -0.001 0.000 0.349 145 F C 1.294 177.126 175.800 0.053 0.000 1.117 145 F CA -0.634 57.403 58.000 0.060 0.000 1.104 145 F CB 0.819 39.859 39.000 0.067 0.000 1.122 145 F HN 0.666 nan 8.300 nan 0.000 0.483 146 G N 1.941 110.846 108.800 0.175 0.000 2.621 146 G HA2 0.179 4.138 3.960 -0.001 0.000 0.271 146 G HA3 0.179 4.138 3.960 -0.001 0.000 0.271 146 G C -0.369 174.610 174.900 0.133 0.000 1.236 146 G CA -0.732 44.441 45.100 0.122 0.000 0.958 146 G HN 0.474 nan 8.290 nan 0.000 0.512 147 E N -0.221 120.032 120.200 0.087 0.000 2.415 147 E HA 0.300 4.649 4.350 -0.001 0.000 0.263 147 E C 1.136 177.782 176.600 0.076 0.000 0.995 147 E CA 1.221 57.664 56.400 0.072 0.000 0.915 147 E CB 0.893 30.621 29.700 0.046 0.000 0.951 147 E HN 1.016 nan 8.360 nan 0.000 0.449 148 G N 1.641 110.484 108.800 0.071 0.000 2.232 148 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.226 148 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.226 148 G C 0.221 175.169 174.900 0.080 0.000 0.996 148 G CA 0.143 45.282 45.100 0.066 0.000 0.626 148 G HN 0.608 nan 8.290 nan 0.000 0.509 149 V N -2.120 117.866 119.914 0.120 0.000 2.769 149 V HA 0.953 5.072 4.120 -0.001 0.000 0.312 149 V C -0.397 175.764 176.094 0.112 0.000 1.061 149 V CA -1.068 61.324 62.300 0.153 0.000 0.931 149 V CB 1.924 33.892 31.823 0.243 0.000 1.010 149 V HN 0.328 nan 8.190 nan 0.000 0.433 150 E N 3.105 123.285 120.200 -0.034 0.000 2.410 150 E HA 0.484 4.833 4.350 -0.001 0.000 0.269 150 E C -2.195 174.094 176.600 -0.518 0.000 0.937 150 E CA -1.991 54.168 56.400 -0.402 0.000 0.793 150 E CB 2.779 32.340 29.700 -0.231 0.000 1.314 150 E HN 0.470 nan 8.360 nan 0.000 0.447 151 P HA -0.269 nan 4.420 nan 0.000 0.217 151 P C 0.895 178.199 177.300 0.005 0.000 1.148 151 P CA 1.532 64.478 63.100 -0.258 0.000 0.834 151 P CB 0.051 31.669 31.700 -0.137 0.000 0.783 152 A N -0.277 122.510 122.820 -0.055 0.000 2.070 152 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 152 A C 1.877 179.477 177.584 0.028 0.000 1.159 152 A CA 1.705 53.740 52.037 -0.003 0.000 0.656 152 A CB -1.508 17.479 19.000 -0.023 0.000 0.800 152 A HN 0.280 nan 8.150 nan 0.000 0.453 153 N N -1.417 117.309 118.700 0.044 0.000 2.422 153 N HA 0.210 4.950 4.740 -0.001 0.000 0.181 153 N C -0.043 175.523 175.510 0.094 0.000 1.080 153 N CA 0.004 53.095 53.050 0.069 0.000 0.893 153 N CB 0.220 38.758 38.487 0.084 0.000 0.973 153 N HN 0.452 nan 8.380 nan 0.000 0.456 154 L N 0.667 121.972 121.223 0.138 0.000 2.317 154 L HA 0.420 4.760 4.340 -0.001 0.000 0.281 154 L C -0.996 175.912 176.870 0.064 0.000 1.024 154 L CA -0.415 54.495 54.840 0.117 0.000 0.810 154 L CB 1.237 43.430 42.059 0.223 0.000 1.240 154 L HN -0.184 nan 8.230 nan 0.000 0.427 155 K N 4.626 125.016 120.400 -0.015 0.000 2.640 155 K HA 0.764 5.083 4.320 -0.001 0.000 0.245 155 K C -1.474 175.051 176.600 -0.124 0.000 0.962 155 K CA -0.482 55.782 56.287 -0.038 0.000 0.896 155 K CB 1.760 34.240 32.500 -0.033 0.000 1.147 155 K HN 0.720 nan 8.250 nan 0.000 0.445 156 A N 1.796 124.533 122.820 -0.139 0.000 2.355 156 A HA 0.823 5.142 4.320 -0.001 0.000 0.317 156 A C -0.696 176.782 177.584 -0.177 0.000 1.094 156 A CA -0.601 51.298 52.037 -0.229 0.000 0.764 156 A CB 1.282 20.082 19.000 -0.333 0.000 1.230 156 A HN 0.653 nan 8.150 nan 0.000 0.448 157 S N -0.015 115.567 115.700 -0.197 0.000 2.615 157 S HA 0.768 5.238 4.470 -0.001 0.000 0.269 157 S C -1.270 173.163 174.600 -0.279 0.000 1.161 157 S CA -0.663 57.416 58.200 -0.202 0.000 0.817 157 S CB 1.166 64.259 63.200 -0.178 0.000 1.131 157 S HN 1.151 nan 8.310 nan 0.000 0.467 158 V N 1.045 120.749 119.914 -0.351 0.000 2.680 158 V HA 0.684 4.803 4.120 -0.001 0.000 0.309 158 V C -0.783 174.951 176.094 -0.600 0.000 1.052 158 V CA -0.685 61.261 62.300 -0.590 0.000 0.908 158 V CB 1.816 33.227 31.823 -0.686 0.000 1.001 158 V HN 0.844 nan 8.190 nan 0.000 0.431 159 V N 4.558 123.962 119.914 -0.850 0.000 2.417 159 V HA 0.551 4.670 4.120 -0.001 0.000 0.291 159 V C -0.791 174.875 176.094 -0.714 0.000 1.024 159 V CA -0.396 61.519 62.300 -0.641 0.000 0.861 159 V CB 1.338 32.765 31.823 -0.660 0.000 0.985 159 V HN 0.666 nan 8.190 nan 0.000 0.436 160 F N 2.827 122.653 119.950 -0.206 0.000 2.508 160 F HA 0.521 5.047 4.527 -0.001 0.000 0.325 160 F C 0.615 176.363 175.800 -0.087 0.000 1.090 160 F CA -0.771 57.153 58.000 -0.128 0.000 0.945 160 F CB 1.675 40.652 39.000 -0.037 0.000 1.156 160 F HN 0.394 nan 8.300 nan 0.000 0.463 161 N N 2.615 121.388 118.700 0.122 0.000 2.499 161 N HA 0.161 4.900 4.740 -0.001 0.000 0.281 161 N C -0.876 174.685 175.510 0.086 0.000 1.098 161 N CA -0.433 52.657 53.050 0.066 0.000 0.979 161 N CB 1.151 39.658 38.487 0.034 0.000 1.121 161 N HN 0.639 nan 8.380 nan 0.000 0.466 162 Q N 1.793 121.624 119.800 0.052 0.000 2.294 162 Q HA 0.348 4.688 4.340 -0.001 0.000 0.257 162 Q C 0.158 176.170 176.000 0.020 0.000 0.955 162 Q CA -0.217 55.605 55.803 0.031 0.000 0.936 162 Q CB 1.362 30.111 28.738 0.017 0.000 1.188 162 Q HN 0.364 nan 8.270 nan 0.000 0.420 163 L N 0.000 121.232 121.223 0.014 0.000 2.949 163 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 163 L CA 0.000 54.846 54.840 0.011 0.000 0.813 163 L CB 0.000 42.066 42.059 0.012 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502