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 1gtz_1_B DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QAQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.107 56.100 0.012 0.000 0.921 2 R CB 0.000 30.307 30.300 0.012 0.000 0.687 3 S N 0.992 116.697 115.700 0.009 0.000 2.632 3 S HA 0.278 4.748 4.470 0.001 0.000 0.267 3 S C 1.100 175.707 174.600 0.012 0.000 1.276 3 S CA -0.782 57.424 58.200 0.011 0.000 0.998 3 S CB 0.956 64.163 63.200 0.012 0.000 0.953 3 S HN 0.531 nan 8.310 nan 0.000 0.547 4 L N 1.278 122.512 121.223 0.017 0.000 2.191 4 L HA 0.045 4.385 4.340 0.001 0.000 0.212 4 L C 2.739 179.622 176.870 0.022 0.000 1.103 4 L CA 1.925 56.779 54.840 0.023 0.000 0.769 4 L CB -1.198 40.884 42.059 0.039 0.000 0.908 4 L HN 0.969 nan 8.230 nan 0.000 0.438 5 A N -0.936 121.896 122.820 0.020 0.000 2.014 5 A HA -0.135 4.185 4.320 0.001 0.000 0.218 5 A C 2.011 179.596 177.584 0.002 0.000 1.163 5 A CA 1.675 53.720 52.037 0.014 0.000 0.652 5 A CB -0.543 18.466 19.000 0.015 0.000 0.808 5 A HN 0.584 nan 8.150 nan 0.000 0.449 6 N N -1.285 117.413 118.700 -0.004 0.000 2.356 6 N HA 0.403 5.143 4.740 0.001 0.000 0.178 6 N C 0.039 175.529 175.510 -0.034 0.000 1.075 6 N CA 0.400 53.441 53.050 -0.015 0.000 0.889 6 N CB 0.437 38.917 38.487 -0.011 0.000 0.999 6 N HN 0.441 nan 8.380 nan 0.000 0.464 7 A N 0.867 123.665 122.820 -0.037 0.000 2.594 7 A HA 0.501 4.821 4.320 0.001 0.000 0.295 7 A C -2.788 174.756 177.584 -0.067 0.000 1.071 7 A CA -1.242 50.745 52.037 -0.084 0.000 0.685 7 A CB 1.251 20.198 19.000 -0.088 0.000 1.285 7 A HN -0.193 nan 8.150 nan 0.000 0.405 8 P HA 0.413 nan 4.420 nan 0.000 0.274 8 P C -0.578 176.778 177.300 0.092 0.000 1.246 8 P CA -0.092 62.999 63.100 -0.015 0.000 0.795 8 P CB 0.502 32.188 31.700 -0.022 0.000 1.006 9 I N 1.614 122.255 120.570 0.119 0.000 2.416 9 I HA 0.214 4.385 4.170 0.001 0.000 0.288 9 I C 1.157 177.378 176.117 0.174 0.000 1.051 9 I CA -0.452 60.929 61.300 0.135 0.000 1.375 9 I CB 0.399 38.455 38.000 0.092 0.000 1.407 9 I HN 0.280 nan 8.210 nan 0.000 0.516 10 M N 7.918 127.596 119.600 0.130 0.000 2.211 10 M HA 0.451 4.932 4.480 0.001 0.000 0.356 10 M C -1.095 175.183 176.300 -0.036 0.000 1.216 10 M CA 0.155 55.436 55.300 -0.031 0.000 1.134 10 M CB 0.644 33.055 32.600 -0.314 0.000 1.564 10 M HN 0.467 nan 8.290 nan 0.000 0.463 11 I N 7.184 127.710 120.570 -0.073 0.000 2.437 11 I HA 0.305 4.476 4.170 0.001 0.000 0.279 11 I C -1.140 174.795 176.117 -0.304 0.000 1.028 11 I CA -0.470 60.754 61.300 -0.127 0.000 1.142 11 I CB 0.950 38.918 38.000 -0.053 0.000 1.266 11 I HN 0.679 nan 8.210 nan 0.000 0.461 12 L N 6.202 127.322 121.223 -0.171 0.000 2.325 12 L HA 0.558 4.899 4.340 0.001 0.000 0.278 12 L C -0.247 176.567 176.870 -0.094 0.000 1.023 12 L CA -0.630 54.144 54.840 -0.110 0.000 0.811 12 L CB 1.320 43.393 42.059 0.023 0.000 1.249 12 L HN 0.539 nan 8.230 nan 0.000 0.431 13 N N 1.628 120.288 118.700 -0.067 0.000 2.346 13 N HA 0.357 5.098 4.740 0.001 0.000 0.289 13 N C -0.117 175.409 175.510 0.027 0.000 1.027 13 N CA -0.270 52.764 53.050 -0.028 0.000 0.864 13 N CB 2.640 41.085 38.487 -0.071 0.000 1.370 13 N HN 0.785 nan 8.380 nan 0.000 0.481 14 G N 1.705 110.511 108.800 0.010 0.000 2.494 14 G HA2 0.312 4.272 3.960 0.001 0.000 0.270 14 G HA3 0.312 4.272 3.960 0.001 0.000 0.270 14 G C -2.485 172.362 174.900 -0.089 0.000 1.423 14 G CA -0.761 44.333 45.100 -0.011 0.000 1.055 14 G HN 0.270 nan 8.290 nan 0.000 0.536 15 P HA 0.088 nan 4.420 nan 0.000 0.271 15 P C -0.192 176.992 177.300 -0.194 0.000 1.216 15 P CA 0.043 62.991 63.100 -0.253 0.000 0.776 15 P CB 0.856 32.275 31.700 -0.469 0.000 0.881 16 N N 0.048 118.663 118.700 -0.142 0.000 2.967 16 N HA -0.172 4.569 4.740 0.001 0.000 0.218 16 N C 1.076 176.518 175.510 -0.113 0.000 0.870 16 N CA 0.985 53.965 53.050 -0.118 0.000 1.030 16 N CB -1.778 36.636 38.487 -0.121 0.000 1.027 16 N HN 0.385 nan 8.380 nan 0.000 0.603 17 L N 2.081 123.243 121.223 -0.101 0.000 2.275 17 L HA -0.090 4.250 4.340 0.001 0.000 0.215 17 L C 2.250 179.103 176.870 -0.028 0.000 1.119 17 L CA 1.370 56.166 54.840 -0.073 0.000 0.790 17 L CB -0.469 41.570 42.059 -0.032 0.000 0.919 17 L HN 0.366 nan 8.230 nan 0.000 0.443 18 N N 1.294 119.984 118.700 -0.018 0.000 2.205 18 N HA -0.229 4.511 4.740 0.001 0.000 0.186 18 N C 1.516 177.022 175.510 -0.006 0.000 1.015 18 N CA 1.482 54.535 53.050 0.005 0.000 0.862 18 N CB -0.566 37.925 38.487 0.007 0.000 0.986 18 N HN 0.419 nan 8.380 nan 0.000 0.429 19 L N 0.417 121.625 121.223 -0.024 0.000 2.627 19 L HA 0.203 4.544 4.340 0.001 0.000 0.233 19 L C 0.583 177.443 176.870 -0.017 0.000 1.144 19 L CA -0.551 54.278 54.840 -0.018 0.000 0.892 19 L CB -0.435 41.613 42.059 -0.018 0.000 1.039 19 L HN 0.076 nan 8.230 nan 0.000 0.442 20 L N 1.427 122.634 121.223 -0.026 0.000 2.559 20 L HA 0.218 4.558 4.340 0.001 0.000 0.274 20 L C 1.167 178.045 176.870 0.014 0.000 1.205 20 L CA 1.398 56.230 54.840 -0.012 0.000 0.907 20 L CB 0.327 42.380 42.059 -0.011 0.000 1.153 20 L HN 0.328 nan 8.230 nan 0.000 0.490 21 G N 2.739 111.563 108.800 0.039 0.000 2.213 21 G HA2 -0.278 3.682 3.960 0.001 0.000 0.236 21 G HA3 -0.278 3.682 3.960 0.001 0.000 0.236 21 G C 0.768 175.688 174.900 0.033 0.000 0.991 21 G CA 0.527 45.649 45.100 0.037 0.000 0.629 21 G HN 0.633 nan 8.290 nan 0.000 0.517 22 Q N -0.324 119.494 119.800 0.030 0.000 2.442 22 Q HA 0.642 4.982 4.340 0.001 0.000 0.228 22 Q C 1.206 177.228 176.000 0.037 0.000 0.902 22 Q CA 0.767 56.586 55.803 0.026 0.000 0.933 22 Q CB 0.866 29.613 28.738 0.016 0.000 1.071 22 Q HN 0.841 nan 8.270 nan 0.000 0.562 23 A N 0.852 123.702 122.820 0.049 0.000 2.337 23 A HA 0.348 4.669 4.320 0.001 0.000 0.331 23 A C -0.634 177.026 177.584 0.126 0.000 1.137 23 A CA -0.473 51.604 52.037 0.068 0.000 0.807 23 A CB 0.776 19.807 19.000 0.052 0.000 1.250 23 A HN 0.257 nan 8.150 nan 0.000 0.468 24 Q N 0.035 119.908 119.800 0.122 0.000 2.426 24 Q HA -0.165 4.176 4.340 0.001 0.000 0.359 24 Q C -1.569 174.516 176.000 0.141 0.000 1.381 24 Q CA 0.559 56.445 55.803 0.137 0.000 1.060 24 Q CB -0.959 27.910 28.738 0.218 0.000 1.253 24 Q HN 0.680 nan 8.270 nan 0.000 0.363 25 P HA -0.207 nan 4.420 nan 0.000 0.223 25 P C 1.115 178.436 177.300 0.035 0.000 1.151 25 P CA 1.371 64.515 63.100 0.074 0.000 0.787 25 P CB 0.091 31.821 31.700 0.050 0.000 0.788 26 E N 0.386 120.590 120.200 0.007 0.000 2.347 26 E HA -0.079 4.271 4.350 0.001 0.000 0.196 26 E C 1.842 178.395 176.600 -0.078 0.000 1.008 26 E CA 0.810 57.195 56.400 -0.025 0.000 0.852 26 E CB -0.853 28.833 29.700 -0.023 0.000 0.783 26 E HN 0.338 nan 8.360 nan 0.000 0.505 27 I N -1.217 119.266 120.570 -0.146 0.000 3.039 27 I HA -0.021 4.149 4.170 0.001 0.000 0.270 27 I C 1.188 177.059 176.117 -0.409 0.000 1.150 27 I CA 0.397 61.475 61.300 -0.369 0.000 1.448 27 I CB 0.158 37.762 38.000 -0.661 0.000 1.197 27 I HN -0.086 nan 8.210 nan 0.000 0.450 28 Y N 1.077 121.394 120.300 0.029 0.000 2.531 28 Y HA 0.491 5.042 4.550 0.001 0.000 0.249 28 Y C 1.096 177.019 175.900 0.039 0.000 1.168 28 Y CA 0.061 58.186 58.100 0.041 0.000 1.226 28 Y CB 0.584 39.073 38.460 0.048 0.000 1.177 28 Y HN 0.176 nan 8.280 nan 0.000 0.527 29 G N 0.149 109.031 108.800 0.136 0.000 2.757 29 G HA2 -0.212 3.749 3.960 0.001 0.000 0.638 29 G HA3 -0.212 3.749 3.960 0.001 0.000 0.638 29 G C 0.345 175.292 174.900 0.080 0.000 1.344 29 G CA -0.139 45.015 45.100 0.089 0.000 0.855 29 G HN 0.089 nan 8.290 nan 0.000 0.537 30 S N 0.265 115.995 115.700 0.049 0.000 2.539 30 S HA 0.237 4.708 4.470 0.001 0.000 0.221 30 S C 0.282 174.895 174.600 0.022 0.000 0.987 30 S CA 0.136 58.357 58.200 0.035 0.000 0.929 30 S CB 0.239 63.453 63.200 0.023 0.000 0.832 30 S HN 0.610 nan 8.310 nan 0.000 0.492 31 D N 3.465 123.878 120.400 0.022 0.000 2.345 31 D HA 0.221 4.861 4.640 0.001 0.000 0.247 31 D C 0.686 176.983 176.300 -0.005 0.000 1.108 31 D CA 0.369 54.369 54.000 -0.000 0.000 0.894 31 D CB 1.237 42.031 40.800 -0.011 0.000 1.203 31 D HN 0.287 nan 8.370 nan 0.000 0.430 32 T N -1.077 113.461 114.554 -0.027 0.000 2.862 32 T HA 0.169 4.519 4.350 0.001 0.000 0.276 32 T C 1.293 175.958 174.700 -0.057 0.000 0.974 32 T CA -0.814 61.267 62.100 -0.031 0.000 0.966 32 T CB 0.979 69.827 68.868 -0.034 0.000 1.072 32 T HN 0.064 nan 8.240 nan 0.000 0.538 33 L N 1.303 122.505 121.223 -0.035 0.000 2.079 33 L HA 0.076 4.417 4.340 0.001 0.000 0.210 33 L C 2.864 179.641 176.870 -0.155 0.000 1.081 33 L CA 2.290 57.115 54.840 -0.026 0.000 0.752 33 L CB -1.571 40.535 42.059 0.079 0.000 0.896 33 L HN 0.968 nan 8.230 nan 0.000 0.433 34 A N -0.987 121.745 122.820 -0.145 0.000 1.902 34 A HA -0.229 4.092 4.320 0.001 0.000 0.217 34 A C 1.992 179.431 177.584 -0.242 0.000 1.181 34 A CA 1.876 53.785 52.037 -0.214 0.000 0.623 34 A CB -0.689 18.235 19.000 -0.127 0.000 0.818 34 A HN 0.489 nan 8.150 nan 0.000 0.443 35 D N -0.127 120.169 120.400 -0.173 0.000 2.123 35 D HA -0.119 4.522 4.640 0.001 0.000 0.196 35 D C 2.078 178.253 176.300 -0.208 0.000 0.992 35 D CA 1.587 55.495 54.000 -0.153 0.000 0.833 35 D CB -0.498 40.244 40.800 -0.097 0.000 0.954 35 D HN 0.249 nan 8.370 nan 0.000 0.455 36 V N 1.118 120.880 119.914 -0.254 0.000 2.343 36 V HA -0.219 3.901 4.120 0.001 0.000 0.247 36 V C 2.479 178.283 176.094 -0.483 0.000 1.051 36 V CA 1.755 63.855 62.300 -0.333 0.000 1.036 36 V CB -0.488 31.090 31.823 -0.407 0.000 0.654 36 V HN 0.220 nan 8.190 nan 0.000 0.451 37 E N 0.454 120.144 120.200 -0.850 0.000 2.077 37 E HA -0.232 4.118 4.350 0.001 0.000 0.193 37 E C 2.248 178.566 176.600 -0.471 0.000 0.989 37 E CA 1.384 57.108 56.400 -1.127 0.000 0.800 37 E CB -0.257 28.632 29.700 -1.353 0.000 0.746 37 E HN 0.551 nan 8.360 nan 0.000 0.452 38 A N 1.226 123.849 122.820 -0.329 0.000 1.883 38 A HA -0.198 4.122 4.320 0.001 0.000 0.217 38 A C 2.228 179.734 177.584 -0.131 0.000 1.186 38 A CA 1.496 53.422 52.037 -0.185 0.000 0.624 38 A CB -0.830 18.083 19.000 -0.145 0.000 0.822 38 A HN 0.334 nan 8.150 nan 0.000 0.444 39 L N -0.709 120.437 121.223 -0.128 0.000 1.990 39 L HA -0.316 4.024 4.340 0.001 0.000 0.213 39 L C 2.843 179.695 176.870 -0.030 0.000 1.072 39 L CA 1.773 56.572 54.840 -0.069 0.000 0.755 39 L CB -0.945 41.075 42.059 -0.065 0.000 0.889 39 L HN 0.520 nan 8.230 nan 0.000 0.432 40 C N -0.970 118.313 119.300 -0.028 0.000 2.398 40 C HA -0.168 4.292 4.460 0.001 0.000 0.276 40 C C 2.840 177.853 174.990 0.039 0.000 1.222 40 C CA 0.677 59.723 59.018 0.046 0.000 1.746 40 C CB -0.754 27.059 27.740 0.122 0.000 2.039 40 C HN 0.379 nan 8.230 nan 0.000 0.470 41 V N 1.157 121.063 119.914 -0.013 0.000 2.332 41 V HA -0.255 3.866 4.120 0.001 0.000 0.248 41 V C 2.526 178.625 176.094 0.009 0.000 1.055 41 V CA 2.335 64.632 62.300 -0.005 0.000 1.038 41 V CB -0.661 31.134 31.823 -0.046 0.000 0.651 41 V HN 0.626 nan 8.190 nan 0.000 0.450 42 K N 0.126 120.526 120.400 -0.000 0.000 2.062 42 K HA -0.083 4.237 4.320 0.001 0.000 0.205 42 K C 2.177 178.799 176.600 0.037 0.000 1.051 42 K CA 1.326 57.618 56.287 0.007 0.000 0.941 42 K CB -0.266 32.229 32.500 -0.008 0.000 0.719 42 K HN 0.394 nan 8.250 nan 0.000 0.440 43 A N 1.213 124.069 122.820 0.061 0.000 1.873 43 A HA -0.052 4.268 4.320 0.001 0.000 0.215 43 A C 2.362 180.051 177.584 0.176 0.000 1.186 43 A CA 1.750 53.858 52.037 0.118 0.000 0.616 43 A CB -0.870 18.207 19.000 0.129 0.000 0.823 43 A HN 0.471 nan 8.150 nan 0.000 0.442 44 A N -0.127 122.775 122.820 0.137 0.000 1.933 44 A HA 0.166 4.486 4.320 0.001 0.000 0.218 44 A C 2.477 180.139 177.584 0.130 0.000 1.175 44 A CA 2.025 54.151 52.037 0.149 0.000 0.628 44 A CB -0.993 18.068 19.000 0.101 0.000 0.814 44 A HN 1.089 nan 8.150 nan 0.000 0.444 45 A N -0.112 122.752 122.820 0.074 0.000 1.978 45 A HA 0.142 4.463 4.320 0.001 0.000 0.220 45 A C 2.385 179.978 177.584 0.015 0.000 1.170 45 A CA 1.908 53.968 52.037 0.038 0.000 0.636 45 A CB -0.874 18.136 19.000 0.017 0.000 0.810 45 A HN 1.115 nan 8.150 nan 0.000 0.448 46 A N -1.738 121.076 122.820 -0.011 0.000 2.121 46 A HA -0.127 4.194 4.320 0.001 0.000 0.218 46 A C 1.717 179.142 177.584 -0.264 0.000 1.154 46 A CA 1.287 53.247 52.037 -0.128 0.000 0.679 46 A CB -0.651 18.250 19.000 -0.165 0.000 0.795 46 A HN 0.691 nan 8.150 nan 0.000 0.458 47 H N -1.745 117.337 119.070 0.021 0.000 2.652 47 H HA 0.265 4.821 4.556 0.001 0.000 0.274 47 H C 1.455 176.793 175.328 0.016 0.000 1.021 47 H CA 0.537 56.598 56.048 0.021 0.000 1.187 47 H CB 0.401 30.180 29.762 0.027 0.000 1.505 47 H HN 0.600 nan 8.280 nan 0.000 0.530 48 G N 1.069 109.919 108.800 0.085 0.000 2.137 48 G HA2 -0.217 3.743 3.960 0.001 0.000 0.237 48 G HA3 -0.217 3.743 3.960 0.001 0.000 0.237 48 G C 0.598 175.535 174.900 0.062 0.000 1.002 48 G CA 0.242 45.375 45.100 0.056 0.000 0.702 48 G HN 0.696 nan 8.290 nan 0.000 0.515 49 G N -1.367 107.483 108.800 0.083 0.000 2.820 49 G HA2 1.002 4.962 3.960 0.001 0.000 0.291 49 G HA3 1.002 4.962 3.960 0.001 0.000 0.291 49 G C -0.012 174.918 174.900 0.050 0.000 1.323 49 G CA 0.589 45.727 45.100 0.065 0.000 1.055 49 G HN 1.437 nan 8.290 nan 0.000 0.520 50 T N -3.328 111.251 114.554 0.042 0.000 2.841 50 T HA 0.709 5.059 4.350 0.001 0.000 0.296 50 T C -0.663 174.070 174.700 0.056 0.000 1.166 50 T CA -0.309 61.814 62.100 0.038 0.000 1.007 50 T CB 1.334 70.213 68.868 0.018 0.000 1.253 50 T HN 1.631 nan 8.240 nan 0.000 0.511 51 V N -1.310 118.643 119.914 0.066 0.000 2.823 51 V HA 0.814 4.935 4.120 0.001 0.000 0.312 51 V C -1.643 174.513 176.094 0.103 0.000 1.072 51 V CA -0.788 61.572 62.300 0.101 0.000 0.937 51 V CB 1.985 33.889 31.823 0.135 0.000 1.013 51 V HN 1.027 nan 8.190 nan 0.000 0.430 52 D N 3.209 123.684 120.400 0.126 0.000 2.464 52 D HA 0.375 5.016 4.640 0.001 0.000 0.243 52 D C -1.502 174.835 176.300 0.062 0.000 1.104 52 D CA -0.204 53.853 54.000 0.095 0.000 0.883 52 D CB 1.069 41.969 40.800 0.166 0.000 1.050 52 D HN 0.579 nan 8.370 nan 0.000 0.524 53 F N 4.157 124.059 119.950 -0.079 0.000 2.388 53 F HA 0.483 5.011 4.527 0.001 0.000 0.358 53 F C -0.087 175.636 175.800 -0.129 0.000 1.122 53 F CA -0.496 57.454 58.000 -0.083 0.000 1.056 53 F CB 0.598 39.557 39.000 -0.067 0.000 1.155 53 F HN 0.136 nan 8.300 nan 0.000 0.461 54 R N 3.868 124.170 120.500 -0.330 0.000 2.808 54 R HA 0.457 4.797 4.340 0.001 0.000 0.272 54 R C -1.507 174.721 176.300 -0.120 0.000 0.995 54 R CA -1.212 54.735 56.100 -0.254 0.000 0.917 54 R CB 2.368 32.269 30.300 -0.664 0.000 1.217 54 R HN 0.472 nan 8.270 nan 0.000 0.471 55 Q N 1.440 121.308 119.800 0.114 0.000 2.331 55 Q HA 0.468 4.809 4.340 0.001 0.000 0.272 55 Q C -1.721 174.466 176.000 0.312 0.000 1.062 55 Q CA -0.273 55.638 55.803 0.179 0.000 0.806 55 Q CB 2.657 31.452 28.738 0.095 0.000 1.312 55 Q HN 0.627 nan 8.270 nan 0.000 0.431 56 S N 2.736 118.560 115.700 0.206 0.000 2.541 56 S HA 0.474 4.944 4.470 0.001 0.000 0.271 56 S C -0.400 174.178 174.600 -0.036 0.000 1.133 56 S CA -0.490 57.754 58.200 0.074 0.000 0.876 56 S CB 1.001 64.130 63.200 -0.119 0.000 1.105 56 S HN 0.677 nan 8.310 nan 0.000 0.470 57 N N 1.744 120.331 118.700 -0.187 0.000 2.336 57 N HA 0.110 4.851 4.740 0.001 0.000 0.189 57 N C -0.606 174.776 175.510 -0.215 0.000 1.113 57 N CA 0.377 53.273 53.050 -0.256 0.000 0.858 57 N CB -0.016 38.241 38.487 -0.384 0.000 0.970 57 N HN 0.588 nan 8.380 nan 0.000 0.471 58 H N 0.496 119.598 119.070 0.054 0.000 2.519 58 H HA 0.114 4.671 4.556 0.001 0.000 0.316 58 H C 0.917 176.177 175.328 -0.113 0.000 1.065 58 H CA -0.246 55.799 56.048 -0.005 0.000 1.264 58 H CB 2.021 31.709 29.762 -0.124 0.000 1.413 58 H HN 0.176 nan 8.280 nan 0.000 0.465 59 E N 3.202 123.301 120.200 -0.167 0.000 2.049 59 E HA -0.170 4.180 4.350 0.001 0.000 0.198 59 E C 1.981 178.393 176.600 -0.314 0.000 1.007 59 E CA 1.514 57.611 56.400 -0.504 0.000 0.809 59 E CB -0.131 29.129 29.700 -0.734 0.000 0.749 59 E HN 0.907 nan 8.360 nan 0.000 0.450 60 G N 0.384 109.038 108.800 -0.244 0.000 2.448 60 G HA2 -0.308 3.652 3.960 0.001 0.000 0.219 60 G HA3 -0.308 3.652 3.960 0.001 0.000 0.219 60 G C 1.388 176.100 174.900 -0.314 0.000 1.127 60 G CA 0.861 45.816 45.100 -0.241 0.000 0.766 60 G HN 0.412 nan 8.290 nan 0.000 0.552 61 E N -0.067 119.910 120.200 -0.370 0.000 2.107 61 E HA -0.002 4.349 4.350 0.001 0.000 0.191 61 E C 2.424 178.472 176.600 -0.920 0.000 0.982 61 E CA 0.241 56.240 56.400 -0.668 0.000 0.809 61 E CB -0.165 29.136 29.700 -0.665 0.000 0.756 61 E HN 0.450 nan 8.360 nan 0.000 0.459 62 L N 0.262 121.147 121.223 -0.564 0.000 2.046 62 L HA -0.178 4.162 4.340 0.001 0.000 0.208 62 L C 2.513 179.239 176.870 -0.241 0.000 1.077 62 L CA 0.728 55.385 54.840 -0.305 0.000 0.747 62 L CB -0.412 41.574 42.059 -0.120 0.000 0.896 62 L HN 0.098 nan 8.230 nan 0.000 0.432 63 V N -0.110 119.620 119.914 -0.307 0.000 2.287 63 V HA -0.331 3.789 4.120 0.001 0.000 0.248 63 V C 2.144 177.898 176.094 -0.566 0.000 1.053 63 V CA 2.067 64.133 62.300 -0.389 0.000 1.027 63 V CB -0.528 31.087 31.823 -0.347 0.000 0.646 63 V HN 0.450 nan 8.190 nan 0.000 0.447 64 D N -1.278 118.861 120.400 -0.435 0.000 2.144 64 D HA -0.160 4.481 4.640 0.001 0.000 0.200 64 D C 1.950 178.247 176.300 -0.006 0.000 0.978 64 D CA 1.041 54.875 54.000 -0.277 0.000 0.833 64 D CB -0.222 40.455 40.800 -0.204 0.000 0.961 64 D HN 0.530 nan 8.370 nan 0.000 0.470 65 W N 1.011 122.229 121.300 -0.136 0.000 2.388 65 W HA 0.065 4.725 4.660 0.001 0.000 0.294 65 W C 2.288 178.735 176.519 -0.119 0.000 1.212 65 W CA -0.125 57.156 57.345 -0.107 0.000 1.271 65 W CB -1.091 28.308 29.460 -0.101 0.000 1.126 65 W HN 0.016 nan 8.180 nan 0.000 0.535 66 I N -0.685 119.931 120.570 0.077 0.000 2.179 66 I HA -0.333 3.837 4.170 0.001 0.000 0.242 66 I C 2.302 178.492 176.117 0.123 0.000 1.088 66 I CA 1.656 62.981 61.300 0.042 0.000 1.357 66 I CB -0.760 37.241 38.000 0.002 0.000 1.051 66 I HN 0.040 nan 8.210 nan 0.000 0.409 67 H N -0.291 118.808 119.070 0.048 0.000 2.387 67 H HA -0.225 4.331 4.556 0.001 0.000 0.299 67 H C 2.191 177.555 175.328 0.061 0.000 1.099 67 H CA 1.319 57.393 56.048 0.044 0.000 1.315 67 H CB 0.003 29.786 29.762 0.034 0.000 1.380 67 H HN 0.432 nan 8.280 nan 0.000 0.513 68 E N 1.108 121.426 120.200 0.196 0.000 2.072 68 E HA -0.149 4.201 4.350 0.001 0.000 0.191 68 E C 2.399 179.088 176.600 0.149 0.000 0.985 68 E CA 0.765 57.259 56.400 0.157 0.000 0.801 68 E CB -0.032 29.758 29.700 0.149 0.000 0.750 68 E HN 0.457 nan 8.360 nan 0.000 0.452 69 A N 1.500 124.345 122.820 0.042 0.000 1.969 69 A HA -0.156 4.164 4.320 0.001 0.000 0.218 69 A C 2.175 179.837 177.584 0.130 0.000 1.169 69 A CA 1.312 53.352 52.037 0.005 0.000 0.635 69 A CB -0.546 18.369 19.000 -0.141 0.000 0.810 69 A HN 0.253 nan 8.150 nan 0.000 0.445 70 R N -0.366 120.199 120.500 0.108 0.000 2.127 70 R HA -0.080 4.261 4.340 0.001 0.000 0.238 70 R C 1.415 177.768 176.300 0.088 0.000 1.134 70 R CA 1.746 57.901 56.100 0.092 0.000 0.975 70 R CB -0.253 30.100 30.300 0.088 0.000 0.865 70 R HN 0.536 nan 8.270 nan 0.000 0.447 71 L N -0.800 120.487 121.223 0.107 0.000 2.470 71 L HA 0.148 4.488 4.340 0.001 0.000 0.219 71 L C 1.230 178.153 176.870 0.088 0.000 1.071 71 L CA 0.228 55.118 54.840 0.084 0.000 0.850 71 L CB 0.093 42.197 42.059 0.076 0.000 1.040 71 L HN 0.156 nan 8.230 nan 0.000 0.475 72 N N -1.802 116.990 118.700 0.153 0.000 2.181 72 N HA 0.112 4.852 4.740 0.001 0.000 0.207 72 N C -0.195 175.268 175.510 -0.079 0.000 1.182 72 N CA 0.105 53.201 53.050 0.075 0.000 0.893 72 N CB 0.965 39.516 38.487 0.107 0.000 1.032 72 N HN 0.293 nan 8.380 nan 0.000 0.513 73 H N -0.815 118.264 119.070 0.016 0.000 2.771 73 H HA 0.238 4.795 4.556 0.001 0.000 0.367 73 H C 0.967 176.303 175.328 0.013 0.000 1.172 73 H CA -0.901 55.154 56.048 0.012 0.000 1.186 73 H CB 1.534 31.302 29.762 0.010 0.000 1.790 73 H HN 0.062 nan 8.280 nan 0.000 0.556 74 C N -0.465 118.908 119.300 0.122 0.000 2.696 74 C HA 0.730 5.190 4.460 0.001 0.000 0.264 74 C C 0.943 175.972 174.990 0.065 0.000 1.288 74 C CA 0.486 59.545 59.018 0.068 0.000 1.717 74 C CB -1.208 26.555 27.740 0.038 0.000 1.893 74 C HN 0.910 nan 8.230 nan 0.000 0.577 75 G N -0.153 108.699 108.800 0.087 0.000 2.322 75 G HA2 0.513 4.474 3.960 0.001 0.000 0.295 75 G HA3 0.513 4.474 3.960 0.001 0.000 0.295 75 G C -1.993 172.935 174.900 0.048 0.000 1.369 75 G CA -0.657 44.476 45.100 0.054 0.000 0.821 75 G HN 0.270 nan 8.290 nan 0.000 0.536 76 I N 0.373 120.956 120.570 0.022 0.000 2.499 76 I HA 0.430 4.601 4.170 0.001 0.000 0.288 76 I C -0.527 175.587 176.117 -0.004 0.000 1.048 76 I CA -1.051 60.250 61.300 0.001 0.000 1.062 76 I CB 2.318 40.312 38.000 -0.009 0.000 1.238 76 I HN 0.245 nan 8.210 nan 0.000 0.426 77 V N 7.221 127.133 119.914 -0.003 0.000 2.370 77 V HA 0.485 4.606 4.120 0.001 0.000 0.279 77 V C -0.211 175.858 176.094 -0.043 0.000 1.029 77 V CA -0.503 61.788 62.300 -0.014 0.000 0.870 77 V CB 1.922 33.766 31.823 0.035 0.000 0.984 77 V HN 0.530 nan 8.190 nan 0.000 0.451 78 I N 4.399 124.919 120.570 -0.084 0.000 2.582 78 I HA 0.544 4.715 4.170 0.001 0.000 0.292 78 I C -0.847 175.169 176.117 -0.168 0.000 1.066 78 I CA -0.547 60.699 61.300 -0.091 0.000 1.053 78 I CB 2.081 40.047 38.000 -0.056 0.000 1.241 78 I HN 0.615 nan 8.210 nan 0.000 0.421 79 N N 8.947 127.564 118.700 -0.138 0.000 2.621 79 N HA 0.438 5.178 4.740 0.001 0.000 0.237 79 N C -2.261 173.212 175.510 -0.063 0.000 0.997 79 N CA -2.526 50.424 53.050 -0.166 0.000 0.918 79 N CB 1.443 39.863 38.487 -0.112 0.000 1.122 79 N HN 0.309 nan 8.380 nan 0.000 0.510 80 P HA 0.094 nan 4.420 nan 0.000 0.237 80 P C 0.476 177.778 177.300 0.004 0.000 1.178 80 P CA 0.613 63.723 63.100 0.017 0.000 0.766 80 P CB 0.155 31.877 31.700 0.036 0.000 0.876 81 A N 0.605 123.427 122.820 0.004 0.000 5.585 81 A HA -0.285 4.035 4.320 0.001 0.000 0.295 81 A C 2.020 179.572 177.584 -0.053 0.000 1.985 81 A CA 1.714 53.740 52.037 -0.018 0.000 0.716 81 A CB -2.191 16.751 19.000 -0.097 0.000 1.237 81 A HN 0.309 nan 8.150 nan 0.000 0.371 82 A N -2.320 120.441 122.820 -0.099 0.000 1.948 82 A HA -0.084 4.236 4.320 0.001 0.000 0.220 82 A C 1.866 179.459 177.584 0.015 0.000 1.177 82 A CA 2.472 54.502 52.037 -0.013 0.000 0.636 82 A CB -0.907 18.053 19.000 -0.067 0.000 0.815 82 A HN 1.064 nan 8.150 nan 0.000 0.449 83 Y N 0.207 120.508 120.300 0.001 0.000 2.574 83 Y HA -0.142 4.408 4.550 0.001 0.000 0.294 83 Y C 2.800 178.682 175.900 -0.029 0.000 1.142 83 Y CA 0.291 58.392 58.100 0.001 0.000 1.314 83 Y CB -0.112 38.339 38.460 -0.016 0.000 0.991 83 Y HN 0.314 nan 8.280 nan 0.000 0.555 84 S N -0.697 114.983 115.700 -0.033 0.000 2.370 84 S HA -0.204 4.266 4.470 0.001 0.000 0.226 84 S C 1.396 175.919 174.600 -0.129 0.000 1.033 84 S CA 1.331 59.442 58.200 -0.148 0.000 1.011 84 S CB -0.317 62.651 63.200 -0.385 0.000 0.852 84 S HN 0.580 nan 8.310 nan 0.000 0.457 85 H N 0.370 119.568 119.070 0.213 0.000 2.535 85 H HA 0.127 4.683 4.556 0.001 0.000 0.273 85 H C 2.243 177.798 175.328 0.379 0.000 0.983 85 H CA 1.629 57.813 56.048 0.228 0.000 1.238 85 H CB -0.289 29.604 29.762 0.217 0.000 1.412 85 H HN 0.619 nan 8.280 nan 0.000 0.562 86 T N -3.563 111.248 114.554 0.429 0.000 2.954 86 T HA 0.110 4.460 4.350 0.001 0.000 0.252 86 T C 1.080 175.910 174.700 0.217 0.000 0.983 86 T CA -0.181 62.149 62.100 0.383 0.000 0.941 86 T CB -0.002 69.036 68.868 0.284 0.000 1.141 86 T HN 0.013 nan 8.240 nan 0.000 0.500 87 S N 1.703 117.500 115.700 0.161 0.000 2.473 87 S HA 0.404 4.875 4.470 0.001 0.000 0.312 87 S C 1.195 175.667 174.600 -0.214 0.000 1.087 87 S CA -0.571 57.588 58.200 -0.069 0.000 1.077 87 S CB 0.151 63.307 63.200 -0.074 0.000 1.065 87 S HN 0.279 nan 8.310 nan 0.000 0.510 88 V N 5.193 124.840 119.914 -0.446 0.000 2.626 88 V HA -0.133 3.987 4.120 0.001 0.000 0.252 88 V C 2.595 178.564 176.094 -0.208 0.000 1.067 88 V CA 2.001 64.028 62.300 -0.455 0.000 1.081 88 V CB -1.062 30.476 31.823 -0.475 0.000 0.686 88 V HN 0.882 nan 8.190 nan 0.000 0.468 89 A N -0.060 122.653 122.820 -0.178 0.000 1.969 89 A HA -0.123 4.198 4.320 0.001 0.000 0.218 89 A C 2.174 179.694 177.584 -0.107 0.000 1.169 89 A CA 1.627 53.586 52.037 -0.131 0.000 0.635 89 A CB -0.414 18.492 19.000 -0.158 0.000 0.810 89 A HN 0.509 nan 8.150 nan 0.000 0.445 90 I N -0.893 119.612 120.570 -0.109 0.000 2.286 90 I HA -0.163 4.007 4.170 0.001 0.000 0.245 90 I C 2.375 178.477 176.117 -0.024 0.000 1.104 90 I CA 0.807 62.064 61.300 -0.070 0.000 1.397 90 I CB -0.229 37.738 38.000 -0.054 0.000 1.072 90 I HN 0.410 nan 8.210 nan 0.000 0.417 91 L N 1.085 122.300 121.223 -0.012 0.000 1.978 91 L HA -0.305 4.035 4.340 0.001 0.000 0.218 91 L C 2.012 178.892 176.870 0.016 0.000 1.075 91 L CA 2.127 56.981 54.840 0.023 0.000 0.767 91 L CB -1.000 41.089 42.059 0.048 0.000 0.890 91 L HN 0.209 nan 8.230 nan 0.000 0.434 92 D N -0.141 120.256 120.400 -0.005 0.000 2.133 92 D HA -0.199 4.442 4.640 0.001 0.000 0.195 92 D C 2.168 178.494 176.300 0.043 0.000 0.997 92 D CA 1.687 55.693 54.000 0.010 0.000 0.840 92 D CB -0.254 40.541 40.800 -0.008 0.000 0.947 92 D HN 0.567 nan 8.370 nan 0.000 0.452 93 A N 0.596 123.448 122.820 0.053 0.000 1.908 93 A HA -0.140 4.180 4.320 0.001 0.000 0.218 93 A C 2.421 180.063 177.584 0.097 0.000 1.181 93 A CA 0.971 53.078 52.037 0.117 0.000 0.627 93 A CB -0.746 18.264 19.000 0.017 0.000 0.818 93 A HN 0.235 nan 8.150 nan 0.000 0.445 94 L N -0.766 120.488 121.223 0.052 0.000 2.141 94 L HA -0.156 4.185 4.340 0.001 0.000 0.209 94 L C 2.019 178.915 176.870 0.043 0.000 1.094 94 L CA 1.358 56.225 54.840 0.044 0.000 0.763 94 L CB -0.534 41.543 42.059 0.030 0.000 0.908 94 L HN 0.478 nan 8.230 nan 0.000 0.437 95 N N -0.966 117.758 118.700 0.040 0.000 2.512 95 N HA -0.124 4.616 4.740 0.001 0.000 0.183 95 N C 1.593 177.119 175.510 0.027 0.000 1.073 95 N CA 1.165 54.234 53.050 0.032 0.000 0.911 95 N CB 0.122 38.627 38.487 0.029 0.000 0.964 95 N HN 0.393 nan 8.380 nan 0.000 0.447 96 T N -2.578 111.995 114.554 0.033 0.000 3.088 96 T HA 0.048 4.398 4.350 0.001 0.000 0.259 96 T C 0.843 175.553 174.700 0.017 0.000 1.122 96 T CA 0.117 62.225 62.100 0.013 0.000 1.095 96 T CB -0.438 68.424 68.868 -0.009 0.000 0.930 96 T HN 0.076 nan 8.240 nan 0.000 0.508 97 C N 3.583 122.903 119.300 0.033 0.000 2.298 97 C HA 0.359 4.820 4.460 0.001 0.000 0.451 97 C C 0.488 175.493 174.990 0.026 0.000 1.028 97 C CA -1.532 57.507 59.018 0.035 0.000 1.324 97 C CB -2.073 25.694 27.740 0.045 0.000 1.534 97 C HN 0.464 nan 8.230 nan 0.000 0.528 98 D N 1.217 121.629 120.400 0.020 0.000 2.402 98 D HA 0.313 4.954 4.640 0.001 0.000 0.268 98 D C 1.410 177.720 176.300 0.017 0.000 1.294 98 D CA 1.953 55.962 54.000 0.016 0.000 0.945 98 D CB 0.129 40.936 40.800 0.011 0.000 1.112 98 D HN 0.851 nan 8.370 nan 0.000 0.517 99 G N 3.160 111.970 108.800 0.017 0.000 2.205 99 G HA2 -0.302 3.658 3.960 0.001 0.000 0.261 99 G HA3 -0.302 3.658 3.960 0.001 0.000 0.261 99 G C 0.369 175.281 174.900 0.019 0.000 0.980 99 G CA 0.334 45.444 45.100 0.016 0.000 0.632 99 G HN 0.585 nan 8.290 nan 0.000 0.533 100 L N 2.740 123.977 121.223 0.024 0.000 2.410 100 L HA 0.552 4.892 4.340 0.001 0.000 0.273 100 L C -1.676 175.208 176.870 0.022 0.000 1.144 100 L CA -1.821 53.036 54.840 0.027 0.000 0.863 100 L CB 0.282 42.362 42.059 0.035 0.000 1.140 100 L HN -0.043 nan 8.230 nan 0.000 0.463 101 P HA 0.150 nan 4.420 nan 0.000 0.267 101 P C -1.314 175.994 177.300 0.012 0.000 1.205 101 P CA -0.007 63.101 63.100 0.013 0.000 0.765 101 P CB 0.774 32.480 31.700 0.010 0.000 0.828 102 V N 4.537 124.455 119.914 0.007 0.000 2.577 102 V HA 0.351 4.471 4.120 0.001 0.000 0.303 102 V C -0.256 175.832 176.094 -0.009 0.000 1.042 102 V CA -0.620 61.681 62.300 0.000 0.000 0.872 102 V CB 2.475 34.300 31.823 0.003 0.000 0.998 102 V HN 0.184 nan 8.190 nan 0.000 0.423 103 V N 3.802 123.704 119.914 -0.021 0.000 2.444 103 V HA 0.454 4.575 4.120 0.001 0.000 0.294 103 V C -0.114 175.934 176.094 -0.076 0.000 1.022 103 V CA -0.617 61.663 62.300 -0.035 0.000 0.850 103 V CB 1.818 33.630 31.823 -0.018 0.000 0.992 103 V HN 0.951 nan 8.190 nan 0.000 0.426 104 E N 3.257 123.398 120.200 -0.098 0.000 2.266 104 E HA 0.664 5.015 4.350 0.001 0.000 0.277 104 E C -1.517 174.913 176.600 -0.283 0.000 1.018 104 E CA -0.413 55.872 56.400 -0.192 0.000 0.840 104 E CB 1.874 31.471 29.700 -0.171 0.000 1.082 104 E HN 0.483 nan 8.360 nan 0.000 0.395 105 V N 4.705 124.355 119.914 -0.440 0.000 2.638 105 V HA 0.285 4.406 4.120 0.001 0.000 0.306 105 V C -0.935 174.790 176.094 -0.616 0.000 1.052 105 V CA -0.841 61.171 62.300 -0.480 0.000 0.885 105 V CB 1.788 33.245 31.823 -0.611 0.000 0.999 105 V HN 0.691 nan 8.190 nan 0.000 0.424 106 H N 4.660 123.666 119.070 -0.107 0.000 2.547 106 H HA 0.498 5.054 4.556 0.001 0.000 0.342 106 H C 0.806 176.136 175.328 0.004 0.000 1.048 106 H CA -0.520 55.503 56.048 -0.041 0.000 1.204 106 H CB 2.416 32.174 29.762 -0.006 0.000 1.493 106 H HN 0.512 nan 8.280 nan 0.000 0.511 107 I N 1.304 121.984 120.570 0.184 0.000 2.179 107 I HA -0.215 3.956 4.170 0.001 0.000 0.242 107 I C 1.365 177.592 176.117 0.184 0.000 1.088 107 I CA 1.086 62.510 61.300 0.205 0.000 1.357 107 I CB -0.004 38.186 38.000 0.317 0.000 1.051 107 I HN 0.407 nan 8.210 nan 0.000 0.409 108 S N 1.008 116.832 115.700 0.207 0.000 2.652 108 S HA 0.144 4.614 4.470 0.001 0.000 0.270 108 S C 0.146 174.774 174.600 0.046 0.000 1.243 108 S CA -0.758 57.482 58.200 0.067 0.000 0.999 108 S CB 1.156 64.335 63.200 -0.036 0.000 0.973 108 S HN 0.233 nan 8.310 nan 0.000 0.544 109 N N 1.434 120.133 118.700 -0.002 0.000 2.508 109 N HA 0.106 4.846 4.740 0.001 0.000 0.253 109 N C 1.113 176.562 175.510 -0.102 0.000 1.145 109 N CA -0.767 52.280 53.050 -0.005 0.000 0.973 109 N CB -0.478 38.027 38.487 0.031 0.000 1.305 109 N HN 0.771 nan 8.380 nan 0.000 0.506 110 I N 0.394 120.825 120.570 -0.231 0.000 2.423 110 I HA -0.198 3.973 4.170 0.001 0.000 0.254 110 I C 0.994 176.907 176.117 -0.339 0.000 1.151 110 I CA 1.138 62.239 61.300 -0.332 0.000 1.421 110 I CB -0.347 37.374 38.000 -0.466 0.000 1.079 110 I HN 0.362 nan 8.210 nan 0.000 0.431 111 H N 1.408 120.395 119.070 -0.139 0.000 2.545 111 H HA 0.005 4.562 4.556 0.001 0.000 0.282 111 H C 1.408 176.577 175.328 -0.264 0.000 1.020 111 H CA 0.997 56.843 56.048 -0.336 0.000 1.243 111 H CB -0.175 29.428 29.762 -0.264 0.000 1.377 111 H HN 0.664 nan 8.280 nan 0.000 0.581 112 Q N 0.244 120.018 119.800 -0.042 0.000 2.356 112 Q HA 0.132 4.473 4.340 0.001 0.000 0.205 112 Q C 0.766 176.767 176.000 0.001 0.000 0.901 112 Q CA -0.030 55.763 55.803 -0.017 0.000 0.938 112 Q CB 0.946 29.670 28.738 -0.023 0.000 1.081 112 Q HN 0.344 nan 8.270 nan 0.000 0.517 113 R N 0.476 120.976 120.500 -0.001 0.000 2.740 113 R HA 0.253 4.594 4.340 0.001 0.000 0.223 113 R C -0.262 175.975 176.300 -0.106 0.000 1.362 113 R CA -0.850 55.203 56.100 -0.079 0.000 1.069 113 R CB 0.428 30.629 30.300 -0.165 0.000 1.739 113 R HN -0.027 nan 8.270 nan 0.000 0.533 114 E N 1.434 121.436 120.200 -0.331 0.000 2.459 114 E HA -0.072 4.279 4.350 0.001 0.000 0.264 114 E C -1.865 174.269 176.600 -0.778 0.000 1.055 114 E CA -0.499 55.611 56.400 -0.483 0.000 0.957 114 E CB 0.041 29.343 29.700 -0.664 0.000 0.952 114 E HN 0.273 nan 8.360 nan 0.000 0.448 115 P HA -0.146 nan 4.420 nan 0.000 0.220 115 P C 0.708 177.609 177.300 -0.665 0.000 1.148 115 P CA 0.928 63.411 63.100 -1.027 0.000 0.803 115 P CB -0.025 31.429 31.700 -0.409 0.000 0.782 116 F N -0.658 119.076 119.950 -0.360 0.000 2.365 116 F HA -0.000 4.527 4.527 0.000 0.000 0.300 116 F C 1.575 177.137 175.800 -0.397 0.000 1.090 116 F CA 0.737 58.580 58.000 -0.262 0.000 1.408 116 F CB -1.156 37.742 39.000 -0.169 0.000 1.060 116 F HN -0.218 nan 8.300 nan 0.000 0.534 117 R N -0.328 119.615 120.500 -0.928 0.000 2.317 117 R HA 0.118 4.459 4.340 0.001 0.000 0.208 117 R C 1.259 177.344 176.300 -0.359 0.000 0.914 117 R CA 0.376 55.889 56.100 -0.979 0.000 1.060 117 R CB -0.641 29.167 30.300 -0.820 0.000 1.015 117 R HN 0.542 nan 8.270 nan 0.000 0.498 118 H N -0.897 118.013 119.070 -0.267 0.000 2.495 118 H HA -0.008 4.548 4.556 0.000 0.000 0.287 118 H C 0.565 175.911 175.328 0.030 0.000 1.033 118 H CA 0.279 56.265 56.048 -0.103 0.000 1.307 118 H CB 0.271 30.030 29.762 -0.005 0.000 1.401 118 H HN 0.131 nan 8.280 nan 0.000 0.555 119 H N 0.639 119.771 119.070 0.103 0.000 2.458 119 H HA 0.303 4.859 4.556 0.001 0.000 0.330 119 H C -0.930 174.474 175.328 0.127 0.000 1.111 119 H CA -0.311 55.778 56.048 0.068 0.000 1.245 119 H CB 1.832 31.574 29.762 -0.034 0.000 1.456 119 H HN 0.058 nan 8.280 nan 0.000 0.488 120 S N 4.111 119.408 115.700 -0.671 0.000 2.532 120 S HA 0.201 4.671 4.470 0.001 0.000 0.299 120 S C 0.107 174.274 174.600 -0.721 0.000 1.105 120 S CA -0.646 57.260 58.200 -0.490 0.000 1.018 120 S CB 0.727 63.855 63.200 -0.119 0.000 1.021 120 S HN 0.624 nan 8.310 nan 0.000 0.483 121 Y N 3.100 123.224 120.300 -0.294 0.000 2.242 121 Y HA -0.089 4.461 4.550 0.001 0.000 0.291 121 Y C 2.418 178.293 175.900 -0.041 0.000 1.137 121 Y CA 1.375 59.438 58.100 -0.061 0.000 1.181 121 Y CB -0.288 38.215 38.460 0.073 0.000 0.989 121 Y HN 0.573 nan 8.280 nan 0.000 0.527 122 V N -0.086 119.887 119.914 0.099 0.000 2.392 122 V HA -0.324 3.797 4.120 0.001 0.000 0.249 122 V C 2.386 178.500 176.094 0.034 0.000 1.059 122 V CA 2.058 64.393 62.300 0.058 0.000 1.051 122 V CB -1.097 30.744 31.823 0.029 0.000 0.658 122 V HN 0.599 nan 8.190 nan 0.000 0.455 123 S N 0.591 116.296 115.700 0.009 0.000 2.419 123 S HA -0.274 4.196 4.470 0.001 0.000 0.235 123 S C 1.762 176.380 174.600 0.030 0.000 1.019 123 S CA 1.330 59.540 58.200 0.016 0.000 0.982 123 S CB -0.452 62.758 63.200 0.017 0.000 0.789 123 S HN 0.700 nan 8.310 nan 0.000 0.490 124 Q N 0.687 120.515 119.800 0.047 0.000 2.436 124 Q HA 0.129 4.469 4.340 0.001 0.000 0.209 124 Q C 1.989 178.023 176.000 0.056 0.000 0.965 124 Q CA 1.037 56.879 55.803 0.065 0.000 0.910 124 Q CB -0.417 28.383 28.738 0.103 0.000 0.980 124 Q HN 0.659 nan 8.270 nan 0.000 0.491 125 R N 1.161 121.691 120.500 0.050 0.000 2.191 125 R HA 0.281 4.622 4.340 0.001 0.000 0.196 125 R C 0.192 176.508 176.300 0.025 0.000 0.991 125 R CA 0.767 56.890 56.100 0.039 0.000 1.075 125 R CB -0.370 29.954 30.300 0.041 0.000 1.040 125 R HN 0.070 nan 8.270 nan 0.000 0.526 126 A N 1.695 124.527 122.820 0.019 0.000 2.587 126 A HA -0.030 4.290 4.320 0.001 0.000 0.235 126 A C 0.271 177.860 177.584 0.009 0.000 1.044 126 A CA 0.621 52.661 52.037 0.006 0.000 0.754 126 A CB 0.027 19.023 19.000 -0.006 0.000 0.968 126 A HN 0.534 nan 8.150 nan 0.000 0.509 127 D N 1.716 122.119 120.400 0.005 0.000 2.149 127 D HA 0.028 4.668 4.640 0.001 0.000 0.201 127 D C 0.974 177.275 176.300 0.002 0.000 0.972 127 D CA 1.844 55.847 54.000 0.005 0.000 0.835 127 D CB 0.180 40.982 40.800 0.003 0.000 0.966 127 D HN 0.691 nan 8.370 nan 0.000 0.476 128 G N -0.264 108.535 108.800 -0.002 0.000 2.612 128 G HA2 0.500 4.461 3.960 0.001 0.000 0.298 128 G HA3 0.500 4.461 3.960 0.001 0.000 0.298 128 G C -1.398 173.499 174.900 -0.005 0.000 1.336 128 G CA -0.356 44.743 45.100 -0.002 0.000 0.953 128 G HN -0.051 nan 8.290 nan 0.000 0.482 129 V N 0.952 120.870 119.914 0.007 0.000 2.525 129 V HA 0.510 4.631 4.120 0.001 0.000 0.299 129 V C -0.490 175.625 176.094 0.035 0.000 1.034 129 V CA -0.679 61.628 62.300 0.011 0.000 0.863 129 V CB 1.640 33.494 31.823 0.052 0.000 0.999 129 V HN 0.610 nan 8.190 nan 0.000 0.423 130 V N 3.833 123.758 119.914 0.019 0.000 2.459 130 V HA 0.916 5.037 4.120 0.001 0.000 0.295 130 V C 0.214 176.361 176.094 0.088 0.000 1.029 130 V CA -0.301 62.041 62.300 0.070 0.000 0.874 130 V CB 1.720 33.601 31.823 0.096 0.000 0.985 130 V HN 1.029 nan 8.190 nan 0.000 0.438 131 A N 3.039 125.945 122.820 0.144 0.000 2.449 131 A HA 0.782 5.102 4.320 0.001 0.000 0.302 131 A C 0.698 178.366 177.584 0.139 0.000 1.048 131 A CA -0.039 52.102 52.037 0.173 0.000 0.708 131 A CB 1.591 20.723 19.000 0.220 0.000 1.274 131 A HN 2.038 nan 8.150 nan 0.000 0.410 132 G N -0.188 108.683 108.800 0.118 0.000 2.160 132 G HA2 -0.239 3.721 3.960 0.001 0.000 0.251 132 G HA3 -0.239 3.721 3.960 0.001 0.000 0.251 132 G C 0.539 175.495 174.900 0.094 0.000 1.008 132 G CA 0.460 45.614 45.100 0.090 0.000 0.724 132 G HN 1.291 nan 8.290 nan 0.000 0.514 133 C N 1.017 120.379 119.300 0.103 0.000 2.563 133 C HA 0.638 5.098 4.460 0.001 0.000 0.307 133 C C 1.963 176.976 174.990 0.040 0.000 1.371 133 C CA 0.157 59.236 59.018 0.102 0.000 1.772 133 C CB -1.315 26.541 27.740 0.193 0.000 2.283 133 C HN 1.891 nan 8.230 nan 0.000 0.570 134 G N 1.486 110.325 108.800 0.065 0.000 2.633 134 G HA2 -0.260 3.700 3.960 0.001 0.000 0.263 134 G HA3 -0.260 3.700 3.960 0.001 0.000 0.263 134 G C 0.830 175.791 174.900 0.101 0.000 1.310 134 G CA 0.525 45.673 45.100 0.080 0.000 0.914 134 G HN 1.060 nan 8.290 nan 0.000 0.569 135 V N -1.909 118.079 119.914 0.124 0.000 3.078 135 V HA -0.035 4.085 4.120 0.001 0.000 0.265 135 V C 2.437 178.597 176.094 0.111 0.000 1.122 135 V CA 2.850 65.273 62.300 0.204 0.000 1.141 135 V CB -0.528 31.354 31.823 0.097 0.000 0.735 135 V HN 0.852 nan 8.190 nan 0.000 0.498 136 Q N 1.338 121.098 119.800 -0.066 0.000 2.234 136 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 136 Q C 2.173 177.852 176.000 -0.536 0.000 0.980 136 Q CA 1.944 57.558 55.803 -0.315 0.000 0.869 136 Q CB -0.604 27.903 28.738 -0.385 0.000 0.912 136 Q HN 0.735 nan 8.270 nan 0.000 0.436 137 G N -0.538 108.091 108.800 -0.285 0.000 2.450 137 G HA2 -0.266 3.694 3.960 0.001 0.000 0.220 137 G HA3 -0.266 3.694 3.960 0.001 0.000 0.220 137 G C 0.766 175.606 174.900 -0.100 0.000 1.130 137 G CA 0.809 45.800 45.100 -0.183 0.000 0.760 137 G HN 0.414 nan 8.290 nan 0.000 0.557 138 Y N 0.389 120.643 120.300 -0.077 0.000 2.224 138 Y HA -0.083 4.467 4.550 0.001 0.000 0.289 138 Y C 2.985 178.883 175.900 -0.002 0.000 1.146 138 Y CA 0.882 58.978 58.100 -0.007 0.000 1.182 138 Y CB -0.378 38.106 38.460 0.040 0.000 0.983 138 Y HN 0.063 nan 8.280 nan 0.000 0.524 139 V N -0.548 119.412 119.914 0.077 0.000 2.358 139 V HA -0.295 3.825 4.120 0.001 0.000 0.246 139 V C 2.055 178.244 176.094 0.157 0.000 1.047 139 V CA 1.699 64.034 62.300 0.058 0.000 1.035 139 V CB -0.876 30.924 31.823 -0.037 0.000 0.658 139 V HN 0.388 nan 8.190 nan 0.000 0.452 140 F N 1.035 121.028 119.950 0.071 0.000 2.126 140 F HA -0.151 4.377 4.527 0.001 0.000 0.299 140 F C 2.541 178.351 175.800 0.017 0.000 1.096 140 F CA 0.951 58.972 58.000 0.036 0.000 1.255 140 F CB -0.862 38.152 39.000 0.023 0.000 0.997 140 F HN 0.301 nan 8.300 nan 0.000 0.479 141 G N 0.293 109.208 108.800 0.192 0.000 2.446 141 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 141 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 141 G C 1.669 176.616 174.900 0.080 0.000 1.168 141 G CA 1.191 46.346 45.100 0.091 0.000 0.771 141 G HN 0.220 nan 8.290 nan 0.000 0.551 142 V N 0.775 120.750 119.914 0.101 0.000 2.295 142 V HA -0.191 3.930 4.120 0.001 0.000 0.246 142 V C 2.671 178.771 176.094 0.010 0.000 1.049 142 V CA 2.313 64.656 62.300 0.071 0.000 1.024 142 V CB -0.569 31.316 31.823 0.104 0.000 0.648 142 V HN 0.483 nan 8.190 nan 0.000 0.447 143 E N -0.375 119.852 120.200 0.046 0.000 2.153 143 E HA -0.243 4.107 4.350 0.001 0.000 0.194 143 E C 2.381 178.947 176.600 -0.057 0.000 0.988 143 E CA 0.951 57.338 56.400 -0.022 0.000 0.811 143 E CB -0.113 29.656 29.700 0.115 0.000 0.746 143 E HN 0.290 nan 8.360 nan 0.000 0.466 144 R N 0.914 121.412 120.500 -0.004 0.000 2.093 144 R HA -0.046 4.294 4.340 0.001 0.000 0.224 144 R C 1.963 178.244 176.300 -0.032 0.000 1.101 144 R CA 0.918 57.009 56.100 -0.015 0.000 0.979 144 R CB -0.281 30.023 30.300 0.007 0.000 0.877 144 R HN 0.096 nan 8.270 nan 0.000 0.441 145 I N 0.712 121.265 120.570 -0.029 0.000 2.226 145 I HA -0.134 4.036 4.170 0.001 0.000 0.245 145 I C 2.158 178.238 176.117 -0.062 0.000 1.100 145 I CA 1.527 62.810 61.300 -0.028 0.000 1.374 145 I CB -1.498 36.499 38.000 -0.006 0.000 1.057 145 I HN 0.225 nan 8.210 nan 0.000 0.413 146 A N 0.886 123.624 122.820 -0.138 0.000 1.940 146 A HA -0.129 4.192 4.320 0.001 0.000 0.219 146 A C 2.525 180.025 177.584 -0.140 0.000 1.176 146 A CA 2.043 53.945 52.037 -0.224 0.000 0.631 146 A CB -0.691 17.925 19.000 -0.639 0.000 0.814 146 A HN 0.423 nan 8.150 nan 0.000 0.446 147 A N -0.739 122.015 122.820 -0.110 0.000 1.968 147 A HA 0.158 4.478 4.320 0.001 0.000 0.217 147 A C 2.117 179.686 177.584 -0.027 0.000 1.169 147 A CA 1.209 53.217 52.037 -0.049 0.000 0.638 147 A CB -0.393 18.586 19.000 -0.035 0.000 0.812 147 A HN 0.458 nan 8.150 nan 0.000 0.446 148 L N -1.151 120.056 121.223 -0.026 0.000 2.127 148 L HA -0.026 4.315 4.340 0.001 0.000 0.203 148 L C 3.038 179.904 176.870 -0.007 0.000 1.080 148 L CA 0.858 55.691 54.840 -0.012 0.000 0.768 148 L CB -0.541 41.513 42.059 -0.008 0.000 0.924 148 L HN 0.395 nan 8.230 nan 0.000 0.444 149 A N 0.395 123.209 122.820 -0.010 0.000 1.825 149 A HA 0.079 4.399 4.320 0.001 0.000 0.214 149 A C 1.619 179.204 177.584 0.001 0.000 1.206 149 A CA 1.133 53.170 52.037 -0.001 0.000 0.609 149 A CB -1.344 17.656 19.000 0.001 0.000 0.851 149 A HN 0.337 nan 8.150 nan 0.000 0.445 150 G N 0.000 108.799 108.800 -0.002 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 150 G CA 0.000 45.105 45.100 0.009 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925