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 1cnt_1_3 DATA FIRST_RESID 11 DATA SEQUENCE PHRRDLCSRS IWLARKIRSD LTALTESYVK HQGLXXXXXX XXXXXXXXXX DATA SEQUENCE XXXWSELTEA ERLQENLQAY RTFHVLLARL LEDQQVHFTP TEGDFHQAIH DATA SEQUENCE TLLLQVAAFA YQIEELMILL EYKIPRNEAD GXXXXXXXGG LFEKKLWGLK DATA SEQUENCE VLQELSQWTV RSIHDLRFIS SH 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.362 177.300 0.103 0.000 1.155 11 P CA 0.000 63.139 63.100 0.065 0.000 0.800 11 P CB 0.000 31.735 31.700 0.058 0.000 0.726 12 H N 0.933 120.010 119.070 0.012 0.000 2.518 12 H HA 0.124 4.680 4.556 0.001 0.000 0.292 12 H C 1.868 177.216 175.328 0.033 0.000 1.068 12 H CA 2.243 58.304 56.048 0.021 0.000 1.275 12 H CB 0.274 30.046 29.762 0.016 0.000 1.375 12 H HN 0.148 nan 8.280 nan 0.000 0.563 13 R N -1.679 118.802 120.500 -0.032 0.000 2.562 13 R HA 0.202 4.542 4.340 0.001 0.000 0.191 13 R C 1.431 177.725 176.300 -0.009 0.000 0.835 13 R CA -0.155 55.896 56.100 -0.083 0.000 1.036 13 R CB 0.693 30.946 30.300 -0.079 0.000 1.437 13 R HN 0.070 nan 8.270 nan 0.000 0.654 14 R N 1.028 121.540 120.500 0.020 0.000 0.943 14 R HA 0.012 4.353 4.340 0.001 0.000 0.056 14 R C 1.010 177.338 176.300 0.045 0.000 0.484 14 R CA 0.902 57.023 56.100 0.035 0.000 2.133 14 R CB -0.193 30.129 30.300 0.035 0.000 0.539 14 R HN -0.025 nan 8.270 nan 0.000 0.790 15 D N 0.125 120.552 120.400 0.045 0.000 3.305 15 D HA -0.270 4.370 4.640 0.001 0.000 0.191 15 D C 1.611 177.938 176.300 0.046 0.000 1.175 15 D CA 1.708 55.735 54.000 0.045 0.000 0.927 15 D CB -0.044 40.776 40.800 0.033 0.000 0.871 15 D HN 0.289 nan 8.370 nan 0.000 0.498 16 L N -0.977 120.270 121.223 0.040 0.000 2.349 16 L HA 0.036 4.376 4.340 0.001 0.000 0.200 16 L C 2.456 179.344 176.870 0.029 0.000 1.064 16 L CA 0.138 54.995 54.840 0.029 0.000 0.821 16 L CB 0.179 42.250 42.059 0.020 0.000 1.027 16 L HN 0.056 nan 8.230 nan 0.000 0.476 17 C N -0.193 119.127 119.300 0.034 0.000 2.425 17 C HA -0.138 4.323 4.460 0.001 0.000 0.277 17 C C 3.215 178.236 174.990 0.051 0.000 1.280 17 C CA 1.416 60.453 59.018 0.032 0.000 1.744 17 C CB -0.597 27.148 27.740 0.007 0.000 1.989 17 C HN 0.689 nan 8.230 nan 0.000 0.491 18 S N 0.347 116.091 115.700 0.073 0.000 2.377 18 S HA -0.105 4.365 4.470 0.001 0.000 0.223 18 S C 1.915 176.643 174.600 0.214 0.000 1.030 18 S CA 0.752 59.027 58.200 0.125 0.000 0.970 18 S CB -0.520 62.776 63.200 0.159 0.000 0.830 18 S HN 0.617 nan 8.310 nan 0.000 0.473 19 R N 1.145 121.748 120.500 0.171 0.000 2.091 19 R HA -0.007 4.333 4.340 0.001 0.000 0.238 19 R C 2.652 179.063 176.300 0.185 0.000 1.136 19 R CA 1.696 57.902 56.100 0.177 0.000 0.959 19 R CB -0.538 29.820 30.300 0.097 0.000 0.856 19 R HN 0.472 nan 8.270 nan 0.000 0.437 20 S N 0.637 116.407 115.700 0.117 0.000 2.368 20 S HA -0.085 4.386 4.470 0.001 0.000 0.225 20 S C 1.916 176.693 174.600 0.295 0.000 1.030 20 S CA 0.972 59.252 58.200 0.133 0.000 0.999 20 S CB -0.110 63.058 63.200 -0.053 0.000 0.844 20 S HN 0.242 nan 8.310 nan 0.000 0.459 21 I N -0.422 120.249 120.570 0.169 0.000 2.252 21 I HA -0.182 3.988 4.170 0.001 0.000 0.245 21 I C 2.095 178.238 176.117 0.044 0.000 1.102 21 I CA 1.209 62.545 61.300 0.061 0.000 1.385 21 I CB -0.221 37.719 38.000 -0.101 0.000 1.064 21 I HN 0.376 nan 8.210 nan 0.000 0.414 22 W N 0.187 121.532 121.300 0.076 0.000 2.402 22 W HA -0.201 4.460 4.660 0.001 0.000 0.286 22 W C 2.380 178.938 176.519 0.064 0.000 1.221 22 W CA 0.214 57.592 57.345 0.054 0.000 1.257 22 W CB -0.111 29.375 29.460 0.043 0.000 1.120 22 W HN 0.123 nan 8.180 nan 0.000 0.551 23 L N 0.827 122.255 121.223 0.342 0.000 2.027 23 L HA -0.034 4.306 4.340 0.001 0.000 0.206 23 L C 2.393 179.360 176.870 0.161 0.000 1.074 23 L CA 2.419 57.414 54.840 0.258 0.000 0.745 23 L CB -1.278 40.964 42.059 0.304 0.000 0.898 23 L HN -0.058 nan 8.230 nan 0.000 0.433 24 A N -0.620 122.267 122.820 0.111 0.000 1.972 24 A HA -0.198 4.122 4.320 0.001 0.000 0.219 24 A C 2.419 179.991 177.584 -0.021 0.000 1.169 24 A CA 1.609 53.584 52.037 -0.104 0.000 0.635 24 A CB -0.521 18.382 19.000 -0.162 0.000 0.810 24 A HN 0.490 nan 8.150 nan 0.000 0.446 25 R N -0.823 119.701 120.500 0.039 0.000 2.075 25 R HA -0.115 4.225 4.340 0.001 0.000 0.232 25 R C 2.278 178.633 176.300 0.092 0.000 1.126 25 R CA 1.534 57.660 56.100 0.044 0.000 0.963 25 R CB -0.201 30.128 30.300 0.048 0.000 0.858 25 R HN 0.389 nan 8.270 nan 0.000 0.435 26 K N 1.499 121.984 120.400 0.143 0.000 2.057 26 K HA -0.067 4.253 4.320 0.001 0.000 0.207 26 K C 1.791 178.424 176.600 0.056 0.000 1.049 26 K CA 1.387 57.744 56.287 0.115 0.000 0.931 26 K CB -0.349 32.228 32.500 0.128 0.000 0.714 26 K HN 0.101 nan 8.250 nan 0.000 0.440 27 I N 0.155 120.744 120.570 0.033 0.000 2.163 27 I HA -0.294 3.876 4.170 0.001 0.000 0.243 27 I C 2.635 178.735 176.117 -0.029 0.000 1.085 27 I CA 1.473 62.769 61.300 -0.008 0.000 1.347 27 I CB -0.319 37.660 38.000 -0.034 0.000 1.044 27 I HN 0.230 nan 8.210 nan 0.000 0.408 28 R N 0.564 121.048 120.500 -0.027 0.000 2.083 28 R HA -0.188 4.152 4.340 0.001 0.000 0.237 28 R C 2.554 178.845 176.300 -0.017 0.000 1.137 28 R CA 1.994 58.073 56.100 -0.035 0.000 0.951 28 R CB -0.275 30.007 30.300 -0.029 0.000 0.851 28 R HN 0.152 nan 8.270 nan 0.000 0.434 29 S N 0.289 115.995 115.700 0.010 0.000 2.353 29 S HA -0.163 4.307 4.470 0.001 0.000 0.222 29 S C 1.277 175.887 174.600 0.016 0.000 1.035 29 S CA 1.861 60.074 58.200 0.022 0.000 1.025 29 S CB -0.395 62.834 63.200 0.048 0.000 0.902 29 S HN 0.407 nan 8.310 nan 0.000 0.440 30 D N 1.096 121.506 120.400 0.017 0.000 2.182 30 D HA -0.065 4.576 4.640 0.001 0.000 0.201 30 D C 1.822 178.125 176.300 0.004 0.000 0.986 30 D CA 0.691 54.701 54.000 0.015 0.000 0.847 30 D CB -0.356 40.452 40.800 0.013 0.000 0.942 30 D HN 0.353 nan 8.370 nan 0.000 0.467 31 L N 0.365 121.576 121.223 -0.020 0.000 2.201 31 L HA -0.130 4.210 4.340 0.001 0.000 0.212 31 L C 2.250 179.110 176.870 -0.017 0.000 1.105 31 L CA 0.948 55.765 54.840 -0.039 0.000 0.775 31 L CB -0.354 41.654 42.059 -0.085 0.000 0.913 31 L HN 0.058 nan 8.230 nan 0.000 0.440 32 T N -0.278 114.272 114.554 -0.006 0.000 2.746 32 T HA -0.179 4.171 4.350 0.001 0.000 0.267 32 T C 1.936 176.651 174.700 0.025 0.000 1.039 32 T CA 1.402 63.504 62.100 0.003 0.000 1.142 32 T CB -0.141 68.730 68.868 0.005 0.000 0.866 32 T HN 0.468 nan 8.240 nan 0.000 0.444 33 A N 1.126 123.968 122.820 0.036 0.000 1.854 33 A HA 0.099 4.420 4.320 0.001 0.000 0.214 33 A C 2.224 179.868 177.584 0.101 0.000 1.192 33 A CA 0.970 53.042 52.037 0.059 0.000 0.611 33 A CB -0.888 18.147 19.000 0.058 0.000 0.832 33 A HN 0.365 nan 8.150 nan 0.000 0.442 34 L N 0.154 121.438 121.223 0.103 0.000 2.043 34 L HA -0.156 4.184 4.340 0.001 0.000 0.212 34 L C 2.468 179.471 176.870 0.222 0.000 1.075 34 L CA 2.819 57.761 54.840 0.171 0.000 0.752 34 L CB -1.062 41.043 42.059 0.077 0.000 0.891 34 L HN 0.401 nan 8.230 nan 0.000 0.432 35 T N -0.889 113.732 114.554 0.113 0.000 2.788 35 T HA -0.173 4.178 4.350 0.001 0.000 0.268 35 T C 1.741 176.535 174.700 0.157 0.000 1.044 35 T CA 1.560 63.725 62.100 0.109 0.000 1.139 35 T CB -0.164 68.711 68.868 0.012 0.000 0.867 35 T HN 0.450 nan 8.240 nan 0.000 0.454 36 E N 0.661 120.925 120.200 0.106 0.000 2.051 36 E HA -0.102 4.248 4.350 0.001 0.000 0.192 36 E C 2.514 179.155 176.600 0.067 0.000 0.991 36 E CA 1.052 57.493 56.400 0.069 0.000 0.799 36 E CB -0.177 29.546 29.700 0.037 0.000 0.748 36 E HN 0.297 nan 8.360 nan 0.000 0.449 37 S N -0.192 115.579 115.700 0.118 0.000 2.370 37 S HA -0.220 4.250 4.470 0.001 0.000 0.226 37 S C 1.876 176.533 174.600 0.095 0.000 1.033 37 S CA 1.243 59.498 58.200 0.092 0.000 1.011 37 S CB -0.327 63.050 63.200 0.296 0.000 0.852 37 S HN 0.406 nan 8.310 nan 0.000 0.457 38 Y N 1.692 122.080 120.300 0.147 0.000 2.224 38 Y HA -0.085 4.465 4.550 0.001 0.000 0.289 38 Y C 2.077 177.979 175.900 0.004 0.000 1.146 38 Y CA 1.593 59.768 58.100 0.125 0.000 1.182 38 Y CB -0.374 38.245 38.460 0.265 0.000 0.983 38 Y HN 0.118 nan 8.280 nan 0.000 0.524 39 V N 0.686 120.660 119.914 0.100 0.000 2.343 39 V HA -0.287 3.833 4.120 0.001 0.000 0.247 39 V C 2.345 178.359 176.094 -0.134 0.000 1.051 39 V CA 2.130 64.424 62.300 -0.010 0.000 1.036 39 V CB -0.572 31.278 31.823 0.044 0.000 0.654 39 V HN 0.311 nan 8.190 nan 0.000 0.451 40 K N -0.438 119.858 120.400 -0.174 0.000 1.973 40 K HA -0.188 4.132 4.320 0.001 0.000 0.212 40 K C 2.143 178.566 176.600 -0.295 0.000 1.047 40 K CA 2.076 58.212 56.287 -0.252 0.000 0.937 40 K CB -0.390 31.893 32.500 -0.363 0.000 0.721 40 K HN 0.562 nan 8.250 nan 0.000 0.440 41 H N 0.208 119.093 119.070 -0.309 0.000 2.466 41 H HA -0.119 4.437 4.556 0.000 0.000 0.297 41 H C 1.956 177.090 175.328 -0.324 0.000 1.113 41 H CA 1.240 57.071 56.048 -0.362 0.000 1.273 41 H CB 0.255 29.639 29.762 -0.630 0.000 1.371 41 H HN 0.222 nan 8.280 nan 0.000 0.528 42 Q N -0.936 118.687 119.800 -0.296 0.000 2.391 42 Q HA 0.149 4.489 4.340 0.001 0.000 0.211 42 Q C 1.339 177.225 176.000 -0.191 0.000 0.908 42 Q CA 0.764 56.364 55.803 -0.338 0.000 0.920 42 Q CB 0.866 29.248 28.738 -0.594 0.000 1.056 42 Q HN 0.597 nan 8.270 nan 0.000 0.523 43 G N 1.812 110.524 108.800 -0.148 0.000 2.256 43 G HA2 -0.249 3.711 3.960 0.001 0.000 0.272 43 G HA3 -0.249 3.711 3.960 0.001 0.000 0.272 43 G C -0.046 174.831 174.900 -0.037 0.000 1.076 43 G CA 0.213 45.264 45.100 -0.081 0.000 0.882 43 G HN 0.188 nan 8.290 nan 0.000 0.497 65 S N 0.528 115.925 115.700 -0.505 0.000 2.500 65 S HA -0.096 4.374 4.470 0.001 0.000 0.239 65 S C 0.885 175.171 174.600 -0.523 0.000 0.989 65 S CA 1.551 59.267 58.200 -0.807 0.000 0.951 65 S CB -0.346 62.749 63.200 -0.175 0.000 0.759 65 S HN 0.515 nan 8.310 nan 0.000 0.523 66 E N 0.474 120.473 120.200 -0.336 0.000 2.419 66 E HA 0.295 4.646 4.350 0.001 0.000 0.190 66 E C -0.429 176.038 176.600 -0.222 0.000 1.040 66 E CA -0.226 56.056 56.400 -0.197 0.000 0.900 66 E CB 0.152 29.794 29.700 -0.095 0.000 1.054 66 E HN 0.536 nan 8.360 nan 0.000 0.462 67 L N 1.525 122.524 121.223 -0.375 0.000 2.375 67 L HA 0.194 4.534 4.340 0.001 0.000 0.271 67 L C 0.872 177.588 176.870 -0.257 0.000 1.107 67 L CA -0.535 54.130 54.840 -0.292 0.000 0.806 67 L CB 1.086 42.944 42.059 -0.335 0.000 1.146 67 L HN 0.026 nan 8.230 nan 0.000 0.447 68 T N -2.474 111.987 114.554 -0.154 0.000 2.899 68 T HA 0.102 4.452 4.350 0.001 0.000 0.284 68 T C 0.907 175.542 174.700 -0.108 0.000 1.004 68 T CA -0.697 61.342 62.100 -0.100 0.000 1.043 68 T CB 1.478 70.298 68.868 -0.080 0.000 1.013 68 T HN 0.750 nan 8.240 nan 0.000 0.518 69 E N 1.026 121.206 120.200 -0.034 0.000 2.147 69 E HA -0.276 4.074 4.350 0.001 0.000 0.199 69 E C 2.142 178.646 176.600 -0.160 0.000 1.005 69 E CA 1.575 57.981 56.400 0.012 0.000 0.810 69 E CB -0.530 29.276 29.700 0.177 0.000 0.736 69 E HN 0.811 nan 8.360 nan 0.000 0.460 70 A N 0.908 123.464 122.820 -0.441 0.000 1.855 70 A HA -0.204 4.116 4.320 0.001 0.000 0.215 70 A C 1.963 179.360 177.584 -0.311 0.000 1.191 70 A CA 1.594 53.188 52.037 -0.738 0.000 0.613 70 A CB -0.574 17.879 19.000 -0.912 0.000 0.829 70 A HN 0.347 nan 8.150 nan 0.000 0.442 71 E N -0.324 119.755 120.200 -0.201 0.000 2.097 71 E HA -0.235 4.115 4.350 0.001 0.000 0.196 71 E C 2.338 178.916 176.600 -0.037 0.000 1.000 71 E CA 1.315 57.655 56.400 -0.100 0.000 0.804 71 E CB -0.240 29.408 29.700 -0.086 0.000 0.740 71 E HN 0.491 nan 8.360 nan 0.000 0.454 72 R N 0.481 120.955 120.500 -0.045 0.000 2.080 72 R HA -0.148 4.192 4.340 0.001 0.000 0.236 72 R C 2.582 178.942 176.300 0.101 0.000 1.137 72 R CA 1.247 57.370 56.100 0.040 0.000 0.943 72 R CB -0.524 29.781 30.300 0.008 0.000 0.846 72 R HN 0.202 nan 8.270 nan 0.000 0.431 73 L N 0.709 121.958 121.223 0.044 0.000 2.046 73 L HA -0.231 4.110 4.340 0.001 0.000 0.208 73 L C 2.579 179.480 176.870 0.051 0.000 1.077 73 L CA 1.509 56.384 54.840 0.058 0.000 0.747 73 L CB -0.469 41.619 42.059 0.048 0.000 0.896 73 L HN 0.286 nan 8.230 nan 0.000 0.432 74 Q N -0.381 119.427 119.800 0.013 0.000 2.167 74 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 74 Q C 2.099 178.132 176.000 0.055 0.000 0.970 74 Q CA 1.222 57.036 55.803 0.019 0.000 0.855 74 Q CB 0.016 28.745 28.738 -0.016 0.000 0.911 74 Q HN 0.550 nan 8.270 nan 0.000 0.438 75 E N 0.544 120.806 120.200 0.104 0.000 2.072 75 E HA -0.141 4.209 4.350 0.001 0.000 0.190 75 E C 1.605 178.293 176.600 0.145 0.000 0.982 75 E CA 0.876 57.382 56.400 0.177 0.000 0.803 75 E CB -0.083 29.797 29.700 0.301 0.000 0.755 75 E HN 0.363 nan 8.360 nan 0.000 0.453 76 N N 0.816 119.646 118.700 0.217 0.000 2.084 76 N HA -0.171 4.569 4.740 0.001 0.000 0.190 76 N C 1.799 177.401 175.510 0.155 0.000 1.030 76 N CA 0.668 53.847 53.050 0.214 0.000 0.849 76 N CB -0.093 38.600 38.487 0.343 0.000 1.012 76 N HN 0.005 nan 8.380 nan 0.000 0.423 77 L N 1.178 122.456 121.223 0.091 0.000 1.971 77 L HA -0.214 4.127 4.340 0.001 0.000 0.215 77 L C 2.172 179.068 176.870 0.042 0.000 1.072 77 L CA 1.833 56.711 54.840 0.063 0.000 0.758 77 L CB -0.915 41.166 42.059 0.036 0.000 0.889 77 L HN 0.138 nan 8.230 nan 0.000 0.433 78 Q N -0.506 119.291 119.800 -0.004 0.000 2.084 78 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 78 Q C 2.169 178.071 176.000 -0.164 0.000 0.978 78 Q CA 2.035 57.806 55.803 -0.053 0.000 0.844 78 Q CB -0.557 28.157 28.738 -0.039 0.000 0.898 78 Q HN 0.657 nan 8.270 nan 0.000 0.426 79 A N -0.854 121.787 122.820 -0.299 0.000 1.865 79 A HA -0.203 4.118 4.320 0.001 0.000 0.217 79 A C 1.852 179.086 177.584 -0.583 0.000 1.191 79 A CA 1.678 53.288 52.037 -0.712 0.000 0.623 79 A CB -1.018 17.053 19.000 -1.547 0.000 0.826 79 A HN 0.511 nan 8.150 nan 0.000 0.444 80 Y N -0.392 119.764 120.300 -0.241 0.000 2.314 80 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 80 Y C 2.611 178.526 175.900 0.025 0.000 1.129 80 Y CA 1.371 59.486 58.100 0.025 0.000 1.201 80 Y CB -0.238 38.299 38.460 0.129 0.000 0.999 80 Y HN 0.217 nan 8.280 nan 0.000 0.541 81 R N -0.882 119.673 120.500 0.092 0.000 2.092 81 R HA -0.107 4.233 4.340 0.001 0.000 0.231 81 R C 2.066 178.385 176.300 0.032 0.000 1.119 81 R CA 1.762 57.898 56.100 0.060 0.000 0.970 81 R CB -0.521 29.796 30.300 0.029 0.000 0.864 81 R HN 0.232 nan 8.270 nan 0.000 0.440 82 T N 0.594 115.088 114.554 -0.101 0.000 2.812 82 T HA -0.075 4.275 4.350 0.001 0.000 0.264 82 T C 1.332 175.943 174.700 -0.148 0.000 1.042 82 T CA 1.080 63.076 62.100 -0.174 0.000 1.140 82 T CB -0.209 68.449 68.868 -0.350 0.000 0.870 82 T HN 0.048 nan 8.240 nan 0.000 0.445 83 F N 1.119 120.991 119.950 -0.129 0.000 2.202 83 F HA -0.087 4.440 4.527 0.000 0.000 0.301 83 F C 2.433 178.187 175.800 -0.076 0.000 1.082 83 F CA 0.584 58.484 58.000 -0.167 0.000 1.313 83 F CB -0.747 38.068 39.000 -0.309 0.000 1.024 83 F HN 0.346 nan 8.300 nan 0.000 0.495 84 H N -0.311 118.818 119.070 0.098 0.000 2.321 84 H HA -0.114 4.443 4.556 0.001 0.000 0.300 84 H C 2.338 177.701 175.328 0.058 0.000 1.087 84 H CA 2.015 58.102 56.048 0.064 0.000 1.319 84 H CB -0.167 29.624 29.762 0.048 0.000 1.379 84 H HN 0.077 nan 8.280 nan 0.000 0.501 85 V N 1.112 121.117 119.914 0.152 0.000 2.287 85 V HA -0.260 3.861 4.120 0.001 0.000 0.248 85 V C 2.831 178.987 176.094 0.103 0.000 1.053 85 V CA 1.316 63.684 62.300 0.112 0.000 1.027 85 V CB -0.654 31.229 31.823 0.101 0.000 0.646 85 V HN 0.209 nan 8.190 nan 0.000 0.447 86 L N -0.983 120.303 121.223 0.105 0.000 1.989 86 L HA -0.159 4.181 4.340 0.001 0.000 0.211 86 L C 2.254 179.176 176.870 0.087 0.000 1.071 86 L CA 1.752 56.681 54.840 0.148 0.000 0.749 86 L CB -1.101 40.970 42.059 0.021 0.000 0.890 86 L HN 0.206 nan 8.230 nan 0.000 0.431 87 L N -0.687 120.522 121.223 -0.024 0.000 2.079 87 L HA -0.182 4.159 4.340 0.001 0.000 0.210 87 L C 2.571 179.398 176.870 -0.071 0.000 1.081 87 L CA 1.984 56.768 54.840 -0.094 0.000 0.752 87 L CB -1.551 40.411 42.059 -0.161 0.000 0.896 87 L HN 0.302 nan 8.230 nan 0.000 0.433 88 A N -0.852 121.924 122.820 -0.073 0.000 1.898 88 A HA -0.224 4.096 4.320 0.001 0.000 0.216 88 A C 2.435 180.041 177.584 0.037 0.000 1.181 88 A CA 1.565 53.576 52.037 -0.044 0.000 0.620 88 A CB -0.426 18.556 19.000 -0.030 0.000 0.819 88 A HN 0.342 nan 8.150 nan 0.000 0.442 89 R N 0.437 121.009 120.500 0.120 0.000 2.081 89 R HA -0.131 4.209 4.340 0.001 0.000 0.235 89 R C 1.947 178.386 176.300 0.231 0.000 1.131 89 R CA 2.041 58.245 56.100 0.174 0.000 0.960 89 R CB -0.988 29.470 30.300 0.264 0.000 0.856 89 R HN 0.580 nan 8.270 nan 0.000 0.436 90 L N -0.385 121.037 121.223 0.332 0.000 2.109 90 L HA 0.076 4.416 4.340 0.001 0.000 0.207 90 L C 1.962 178.938 176.870 0.175 0.000 1.086 90 L CA 1.610 56.663 54.840 0.355 0.000 0.760 90 L CB -1.139 41.088 42.059 0.280 0.000 0.910 90 L HN 0.248 nan 8.230 nan 0.000 0.437 91 L N 0.405 121.649 121.223 0.036 0.000 1.989 91 L HA -0.186 4.154 4.340 0.001 0.000 0.211 91 L C 2.466 179.267 176.870 -0.115 0.000 1.071 91 L CA 1.922 56.702 54.840 -0.100 0.000 0.749 91 L CB -1.005 40.961 42.059 -0.155 0.000 0.890 91 L HN 0.467 nan 8.230 nan 0.000 0.431 92 E N -0.416 119.752 120.200 -0.053 0.000 2.086 92 E HA -0.278 4.072 4.350 0.001 0.000 0.200 92 E C 1.862 178.415 176.600 -0.078 0.000 1.012 92 E CA 1.612 57.970 56.400 -0.069 0.000 0.812 92 E CB -0.286 29.394 29.700 -0.032 0.000 0.743 92 E HN 0.608 nan 8.360 nan 0.000 0.453 93 D N 0.250 120.653 120.400 0.005 0.000 2.149 93 D HA -0.156 4.485 4.640 0.001 0.000 0.198 93 D C 2.065 178.342 176.300 -0.039 0.000 0.990 93 D CA 0.905 54.904 54.000 -0.002 0.000 0.839 93 D CB -0.142 40.782 40.800 0.206 0.000 0.948 93 D HN 0.137 nan 8.370 nan 0.000 0.460 94 Q N 0.422 120.280 119.800 0.096 0.000 2.079 94 Q HA -0.095 4.245 4.340 0.001 0.000 0.200 94 Q C 2.188 178.243 176.000 0.092 0.000 0.974 94 Q CA 1.023 56.946 55.803 0.199 0.000 0.840 94 Q CB -0.322 28.572 28.738 0.260 0.000 0.898 94 Q HN 0.542 nan 8.270 nan 0.000 0.430 95 Q N -0.377 119.315 119.800 -0.180 0.000 2.230 95 Q HA -0.021 4.319 4.340 0.001 0.000 0.202 95 Q C 1.978 177.941 176.000 -0.061 0.000 0.963 95 Q CA 0.968 56.715 55.803 -0.094 0.000 0.866 95 Q CB 0.310 28.913 28.738 -0.225 0.000 0.931 95 Q HN 0.127 nan 8.270 nan 0.000 0.452 96 V N -0.470 119.340 119.914 -0.173 0.000 3.174 96 V HA -0.050 4.070 4.120 0.001 0.000 0.254 96 V C 1.047 176.823 176.094 -0.529 0.000 1.120 96 V CA 1.096 63.196 62.300 -0.333 0.000 1.114 96 V CB -0.030 31.553 31.823 -0.400 0.000 0.756 96 V HN 0.381 nan 8.190 nan 0.000 0.467 97 H N -2.255 116.644 119.070 -0.284 0.000 2.356 97 H HA 0.221 4.777 4.556 0.000 0.000 0.149 97 H C 1.923 177.082 175.328 -0.281 0.000 1.057 97 H CA 0.586 56.382 56.048 -0.421 0.000 1.093 97 H CB -0.316 28.906 29.762 -0.900 0.000 0.960 97 H HN 0.268 nan 8.280 nan 0.000 0.316 98 F N 2.236 122.323 119.950 0.229 0.000 2.075 98 F HA -0.063 4.464 4.527 0.001 0.000 0.297 98 F C 1.583 177.445 175.800 0.103 0.000 1.113 98 F CA 1.688 59.768 58.000 0.133 0.000 1.218 98 F CB -0.924 38.137 39.000 0.102 0.000 0.984 98 F HN 0.164 nan 8.300 nan 0.000 0.472 99 T N -3.793 110.931 114.554 0.284 0.000 3.585 99 T HA 0.356 4.706 4.350 0.001 0.000 0.252 99 T C -2.205 172.618 174.700 0.204 0.000 1.382 99 T CA -1.548 60.667 62.100 0.192 0.000 1.584 99 T CB 0.819 69.760 68.868 0.121 0.000 0.892 99 T HN -0.149 nan 8.240 nan 0.000 0.671 100 P HA -0.074 nan 4.420 nan 0.000 0.218 100 P C 1.178 178.529 177.300 0.086 0.000 1.146 100 P CA 1.233 64.414 63.100 0.136 0.000 0.813 100 P CB -0.012 31.725 31.700 0.062 0.000 0.778 101 T N -3.113 111.446 114.554 0.009 0.000 3.054 101 T HA 0.093 4.444 4.350 0.001 0.000 0.255 101 T C 0.564 175.189 174.700 -0.126 0.000 1.035 101 T CA -0.042 62.035 62.100 -0.040 0.000 0.941 101 T CB -0.134 68.729 68.868 -0.008 0.000 1.026 101 T HN -0.025 nan 8.240 nan 0.000 0.533 102 E N 2.382 122.454 120.200 -0.214 0.000 1.852 102 E HA 0.389 4.739 4.350 0.001 0.000 0.276 102 E C 1.460 177.784 176.600 -0.461 0.000 1.163 102 E CA -0.431 55.824 56.400 -0.241 0.000 1.117 102 E CB -0.486 29.090 29.700 -0.207 0.000 1.124 102 E HN 0.331 nan 8.360 nan 0.000 0.458 103 G N 3.168 111.783 108.800 -0.308 0.000 2.432 103 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 103 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 103 G C 1.293 176.138 174.900 -0.091 0.000 1.135 103 G CA 0.396 45.357 45.100 -0.232 0.000 0.767 103 G HN 0.439 nan 8.290 nan 0.000 0.550 104 D N -0.282 120.097 120.400 -0.035 0.000 2.144 104 D HA -0.103 4.537 4.640 0.001 0.000 0.199 104 D C 1.929 178.278 176.300 0.083 0.000 0.984 104 D CA 0.436 54.460 54.000 0.040 0.000 0.834 104 D CB -0.174 40.666 40.800 0.065 0.000 0.955 104 D HN 0.255 nan 8.370 nan 0.000 0.465 105 F N 0.868 120.748 119.950 -0.116 0.000 2.163 105 F HA -0.068 4.460 4.527 0.000 0.000 0.297 105 F C 2.262 178.062 175.800 0.001 0.000 1.094 105 F CA 1.538 59.484 58.000 -0.090 0.000 1.290 105 F CB -0.518 38.298 39.000 -0.306 0.000 1.017 105 F HN 0.126 nan 8.300 nan 0.000 0.483 106 H N -1.119 117.828 119.070 -0.205 0.000 2.421 106 H HA -0.179 4.377 4.556 0.000 0.000 0.298 106 H C 2.180 177.202 175.328 -0.510 0.000 1.087 106 H CA 0.984 56.779 56.048 -0.421 0.000 1.330 106 H CB -0.103 29.498 29.762 -0.269 0.000 1.388 106 H HN 0.409 nan 8.280 nan 0.000 0.526 107 Q N 0.971 120.731 119.800 -0.067 0.000 2.124 107 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 107 Q C 2.438 178.436 176.000 -0.003 0.000 0.977 107 Q CA 1.156 56.988 55.803 0.050 0.000 0.850 107 Q CB -0.000 28.788 28.738 0.085 0.000 0.901 107 Q HN 0.458 nan 8.270 nan 0.000 0.429 108 A N 0.821 123.593 122.820 -0.081 0.000 1.873 108 A HA -0.139 4.181 4.320 0.001 0.000 0.215 108 A C 1.975 179.471 177.584 -0.148 0.000 1.186 108 A CA 1.320 53.309 52.037 -0.080 0.000 0.616 108 A CB -0.669 18.298 19.000 -0.054 0.000 0.823 108 A HN 0.482 nan 8.150 nan 0.000 0.442 109 I N -0.925 119.452 120.570 -0.322 0.000 2.335 109 I HA -0.268 3.902 4.170 0.001 0.000 0.251 109 I C 2.386 178.414 176.117 -0.149 0.000 1.129 109 I CA 1.181 62.295 61.300 -0.309 0.000 1.402 109 I CB -0.640 37.087 38.000 -0.455 0.000 1.069 109 I HN 0.357 nan 8.210 nan 0.000 0.424 110 H N 0.662 119.672 119.070 -0.099 0.000 2.353 110 H HA -0.107 4.449 4.556 0.000 0.000 0.300 110 H C 2.485 177.794 175.328 -0.031 0.000 1.090 110 H CA 1.850 57.866 56.048 -0.054 0.000 1.327 110 H CB -0.707 29.043 29.762 -0.021 0.000 1.383 110 H HN 0.262 nan 8.280 nan 0.000 0.508 111 T N 1.770 116.389 114.554 0.107 0.000 2.684 111 T HA -0.144 4.207 4.350 0.001 0.000 0.267 111 T C 2.239 176.961 174.700 0.038 0.000 1.036 111 T CA 1.218 63.355 62.100 0.062 0.000 1.148 111 T CB -0.529 68.364 68.868 0.043 0.000 0.863 111 T HN 0.079 nan 8.240 nan 0.000 0.436 112 L N 0.907 122.130 121.223 0.001 0.000 2.012 112 L HA -0.010 4.330 4.340 0.001 0.000 0.210 112 L C 2.248 179.123 176.870 0.009 0.000 1.073 112 L CA 1.552 56.381 54.840 -0.018 0.000 0.748 112 L CB -0.846 41.169 42.059 -0.074 0.000 0.891 112 L HN 0.242 nan 8.230 nan 0.000 0.431 113 L N -1.270 119.951 121.223 -0.004 0.000 2.013 113 L HA -0.305 4.035 4.340 0.001 0.000 0.212 113 L C 2.507 179.483 176.870 0.176 0.000 1.073 113 L CA 1.651 56.494 54.840 0.005 0.000 0.753 113 L CB -0.510 41.515 42.059 -0.057 0.000 0.890 113 L HN 0.326 nan 8.230 nan 0.000 0.432 114 L N -1.282 120.015 121.223 0.123 0.000 2.093 114 L HA -0.225 4.116 4.340 0.001 0.000 0.208 114 L C 2.655 179.565 176.870 0.068 0.000 1.085 114 L CA 1.149 56.049 54.840 0.101 0.000 0.755 114 L CB -0.429 41.675 42.059 0.074 0.000 0.904 114 L HN 0.343 nan 8.230 nan 0.000 0.435 115 Q N -0.763 119.081 119.800 0.073 0.000 2.124 115 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 115 Q C 2.337 178.402 176.000 0.108 0.000 0.977 115 Q CA 1.315 57.164 55.803 0.076 0.000 0.850 115 Q CB -0.084 28.691 28.738 0.061 0.000 0.901 115 Q HN 0.347 nan 8.270 nan 0.000 0.429 116 V N 0.625 120.621 119.914 0.137 0.000 2.453 116 V HA -0.209 3.911 4.120 0.001 0.000 0.247 116 V C 2.171 178.345 176.094 0.134 0.000 1.048 116 V CA 1.666 64.105 62.300 0.232 0.000 1.049 116 V CB -0.703 31.273 31.823 0.255 0.000 0.672 116 V HN 0.371 nan 8.190 nan 0.000 0.457 117 A N -0.046 122.769 122.820 -0.008 0.000 1.930 117 A HA -0.065 4.256 4.320 0.001 0.000 0.217 117 A C 2.397 179.515 177.584 -0.778 0.000 1.175 117 A CA 1.911 53.653 52.037 -0.492 0.000 0.627 117 A CB -0.657 18.060 19.000 -0.472 0.000 0.815 117 A HN 0.541 nan 8.150 nan 0.000 0.443 118 A N -1.250 121.381 122.820 -0.314 0.000 1.898 118 A HA -0.013 4.308 4.320 0.001 0.000 0.216 118 A C 2.037 179.572 177.584 -0.082 0.000 1.181 118 A CA 1.504 53.448 52.037 -0.156 0.000 0.620 118 A CB -0.705 18.304 19.000 0.015 0.000 0.819 118 A HN 0.620 nan 8.150 nan 0.000 0.442 119 F N 1.013 120.865 119.950 -0.163 0.000 2.134 119 F HA -0.090 4.438 4.527 0.000 0.000 0.299 119 F C 2.511 178.181 175.800 -0.215 0.000 1.097 119 F CA 1.236 59.121 58.000 -0.192 0.000 1.264 119 F CB -0.334 38.486 39.000 -0.299 0.000 1.001 119 F HN 0.244 nan 8.300 nan 0.000 0.479 120 A N -0.614 122.126 122.820 -0.133 0.000 1.933 120 A HA -0.192 4.128 4.320 0.001 0.000 0.218 120 A C 1.991 179.557 177.584 -0.030 0.000 1.175 120 A CA 1.545 53.514 52.037 -0.113 0.000 0.628 120 A CB -1.334 17.643 19.000 -0.038 0.000 0.814 120 A HN 0.508 nan 8.150 nan 0.000 0.444 121 Y N 0.197 120.440 120.300 -0.096 0.000 2.242 121 Y HA -0.162 4.389 4.550 0.000 0.000 0.291 121 Y C 2.608 178.435 175.900 -0.122 0.000 1.137 121 Y CA 1.013 59.061 58.100 -0.087 0.000 1.181 121 Y CB -1.089 37.337 38.460 -0.055 0.000 0.989 121 Y HN 0.475 nan 8.280 nan 0.000 0.527 122 Q N -0.757 119.022 119.800 -0.036 0.000 2.119 122 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 122 Q C 2.072 177.961 176.000 -0.184 0.000 0.972 122 Q CA 1.090 56.819 55.803 -0.124 0.000 0.847 122 Q CB -0.111 28.507 28.738 -0.200 0.000 0.903 122 Q HN 0.333 nan 8.270 nan 0.000 0.433 123 I N 1.173 121.559 120.570 -0.306 0.000 2.226 123 I HA -0.224 3.946 4.170 0.001 0.000 0.245 123 I C 1.956 178.028 176.117 -0.075 0.000 1.100 123 I CA 1.507 62.665 61.300 -0.236 0.000 1.374 123 I CB -0.976 36.848 38.000 -0.293 0.000 1.057 123 I HN 0.279 nan 8.210 nan 0.000 0.413 124 E N 0.552 120.731 120.200 -0.034 0.000 2.110 124 E HA -0.223 4.127 4.350 0.001 0.000 0.193 124 E C 2.004 178.604 176.600 0.000 0.000 0.988 124 E CA 1.113 57.517 56.400 0.007 0.000 0.804 124 E CB -0.049 29.669 29.700 0.029 0.000 0.745 124 E HN 0.548 nan 8.360 nan 0.000 0.458 125 E N 0.269 120.462 120.200 -0.011 0.000 2.208 125 E HA -0.159 4.192 4.350 0.001 0.000 0.193 125 E C 1.953 178.549 176.600 -0.006 0.000 0.988 125 E CA 0.338 56.731 56.400 -0.013 0.000 0.828 125 E CB 0.079 29.771 29.700 -0.013 0.000 0.763 125 E HN 0.093 nan 8.360 nan 0.000 0.478 126 L N 0.421 121.642 121.223 -0.002 0.000 2.072 126 L HA -0.068 4.273 4.340 0.001 0.000 0.205 126 L C 2.041 178.942 176.870 0.051 0.000 1.079 126 L CA 1.547 56.403 54.840 0.026 0.000 0.752 126 L CB -0.195 41.878 42.059 0.023 0.000 0.906 126 L HN 0.120 nan 8.230 nan 0.000 0.436 127 M N -1.277 118.365 119.600 0.070 0.000 2.117 127 M HA -0.234 4.246 4.480 0.001 0.000 0.262 127 M C 2.281 178.600 176.300 0.032 0.000 1.065 127 M CA 1.859 57.238 55.300 0.131 0.000 1.114 127 M CB -0.407 32.279 32.600 0.144 0.000 1.361 127 M HN 0.227 nan 8.290 nan 0.000 0.408 128 I N 0.131 120.704 120.570 0.005 0.000 2.163 128 I HA -0.318 3.852 4.170 0.001 0.000 0.243 128 I C 2.387 178.466 176.117 -0.063 0.000 1.085 128 I CA 1.157 62.441 61.300 -0.027 0.000 1.347 128 I CB -0.211 37.776 38.000 -0.022 0.000 1.044 128 I HN 0.237 nan 8.210 nan 0.000 0.408 129 L N -0.030 121.161 121.223 -0.053 0.000 2.046 129 L HA -0.178 4.162 4.340 0.001 0.000 0.208 129 L C 1.655 178.441 176.870 -0.140 0.000 1.077 129 L CA 1.690 56.489 54.840 -0.069 0.000 0.747 129 L CB -0.155 41.888 42.059 -0.028 0.000 0.896 129 L HN 0.144 nan 8.230 nan 0.000 0.432 130 L N 0.088 121.193 121.223 -0.197 0.000 2.653 130 L HA 0.142 4.482 4.340 0.001 0.000 0.232 130 L C 0.620 177.032 176.870 -0.763 0.000 1.169 130 L CA 0.191 54.778 54.840 -0.422 0.000 0.951 130 L CB -1.219 40.640 42.059 -0.333 0.000 1.181 130 L HN 0.269 nan 8.230 nan 0.000 0.460 131 E N -1.041 118.897 120.200 -0.436 0.000 2.320 131 E HA -0.271 4.080 4.350 0.001 0.000 0.234 131 E C -0.950 175.460 176.600 -0.317 0.000 1.183 131 E CA 0.462 56.660 56.400 -0.338 0.000 0.713 131 E CB -1.344 28.194 29.700 -0.271 0.000 1.226 131 E HN 0.261 nan 8.360 nan 0.000 0.382 132 Y N 0.150 120.444 120.300 -0.011 0.000 2.364 132 Y HA 0.336 4.886 4.550 0.000 0.000 0.340 132 Y C 0.778 176.675 175.900 -0.005 0.000 0.975 132 Y CA -1.366 56.730 58.100 -0.005 0.000 1.089 132 Y CB 1.146 39.607 38.460 0.001 0.000 1.192 132 Y HN -0.160 nan 8.280 nan 0.000 0.454 133 K N 3.873 124.373 120.400 0.168 0.000 2.436 133 K HA 0.190 4.510 4.320 0.001 0.000 0.282 133 K C -0.538 176.105 176.600 0.071 0.000 1.044 133 K CA -0.021 56.318 56.287 0.086 0.000 1.028 133 K CB 0.405 32.941 32.500 0.061 0.000 0.919 133 K HN 0.459 nan 8.250 nan 0.000 0.474 134 I N 6.121 126.722 120.570 0.050 0.000 2.322 134 I HA 0.132 4.302 4.170 0.001 0.000 0.292 134 I C -1.747 174.386 176.117 0.027 0.000 1.060 134 I CA -2.225 59.099 61.300 0.039 0.000 1.309 134 I CB 0.031 38.046 38.000 0.026 0.000 1.415 134 I HN 0.363 nan 8.210 nan 0.000 0.492 135 P HA 0.218 nan 4.420 nan 0.000 0.272 135 P C 0.078 177.388 177.300 0.016 0.000 1.230 135 P CA -0.571 62.539 63.100 0.018 0.000 0.788 135 P CB 0.624 32.334 31.700 0.016 0.000 0.949 136 R N 2.283 122.791 120.500 0.013 0.000 2.442 136 R HA 0.076 4.416 4.340 0.001 0.000 0.291 136 R C 0.239 176.548 176.300 0.014 0.000 1.069 136 R CA -0.330 55.776 56.100 0.011 0.000 1.022 136 R CB 0.045 30.350 30.300 0.008 0.000 0.976 136 R HN 0.397 nan 8.270 nan 0.000 0.443 137 N N 2.998 121.708 118.700 0.018 0.000 2.416 137 N HA -0.046 4.694 4.740 0.001 0.000 0.271 137 N C -0.123 175.398 175.510 0.019 0.000 1.245 137 N CA 0.641 53.704 53.050 0.022 0.000 0.940 137 N CB 1.129 39.635 38.487 0.032 0.000 1.175 137 N HN 0.788 nan 8.380 nan 0.000 0.483 138 E N 2.063 122.272 120.200 0.015 0.000 2.548 138 E HA 0.294 4.644 4.350 0.001 0.000 0.206 138 E C 1.340 177.949 176.600 0.014 0.000 1.005 138 E CA 0.373 56.781 56.400 0.014 0.000 0.951 138 E CB -0.099 29.607 29.700 0.010 0.000 1.035 138 E HN 0.682 nan 8.360 nan 0.000 0.470 139 A N 0.893 123.722 122.820 0.017 0.000 2.014 139 A HA -0.113 4.207 4.320 0.001 0.000 0.218 139 A C 1.761 179.364 177.584 0.031 0.000 1.163 139 A CA 1.402 53.449 52.037 0.016 0.000 0.652 139 A CB -0.091 18.917 19.000 0.012 0.000 0.808 139 A HN 0.439 nan 8.150 nan 0.000 0.449 140 D N 0.074 120.497 120.400 0.039 0.000 2.348 140 D HA 0.008 4.648 4.640 0.001 0.000 0.216 140 D C 1.125 177.445 176.300 0.033 0.000 0.970 140 D CA 0.885 54.912 54.000 0.046 0.000 0.889 140 D CB 0.061 40.891 40.800 0.050 0.000 0.912 140 D HN 0.448 nan 8.370 nan 0.000 0.524 150 G N -0.498 108.318 108.800 0.027 0.000 2.694 150 G HA2 0.090 4.050 3.960 0.001 0.000 0.247 150 G HA3 0.090 4.050 3.960 0.001 0.000 0.247 150 G C 0.701 175.668 174.900 0.112 0.000 0.989 150 G CA 0.368 45.508 45.100 0.066 0.000 1.252 150 G HN 1.202 nan 8.290 nan 0.000 0.483 151 L N 1.798 123.099 121.223 0.131 0.000 2.043 151 L HA -0.029 4.312 4.340 0.001 0.000 0.212 151 L C 2.635 179.651 176.870 0.244 0.000 1.075 151 L CA 2.672 57.674 54.840 0.270 0.000 0.752 151 L CB -0.698 41.527 42.059 0.276 0.000 0.891 151 L HN 0.688 nan 8.230 nan 0.000 0.432 152 F N 0.264 120.241 119.950 0.045 0.000 2.171 152 F HA -0.164 4.363 4.527 0.000 0.000 0.300 152 F C 2.484 178.297 175.800 0.022 0.000 1.090 152 F CA 1.390 59.384 58.000 -0.010 0.000 1.293 152 F CB -0.142 38.854 39.000 -0.007 0.000 1.013 152 F HN 0.072 nan 8.300 nan 0.000 0.486 153 E N 0.738 120.928 120.200 -0.018 0.000 2.106 153 E HA -0.184 4.167 4.350 0.001 0.000 0.192 153 E C 2.181 178.771 176.600 -0.017 0.000 0.984 153 E CA 1.065 57.416 56.400 -0.083 0.000 0.806 153 E CB -0.234 29.480 29.700 0.023 0.000 0.750 153 E HN 0.494 nan 8.360 nan 0.000 0.458 154 K N 0.664 121.108 120.400 0.072 0.000 2.057 154 K HA -0.127 4.194 4.320 0.001 0.000 0.207 154 K C 2.166 178.892 176.600 0.210 0.000 1.049 154 K CA 1.179 57.595 56.287 0.215 0.000 0.931 154 K CB -0.074 32.651 32.500 0.375 0.000 0.714 154 K HN -0.001 nan 8.250 nan 0.000 0.440 155 K N 0.797 121.146 120.400 -0.084 0.000 2.103 155 K HA -0.130 4.190 4.320 0.001 0.000 0.207 155 K C 2.068 178.666 176.600 -0.005 0.000 1.048 155 K CA 1.185 57.353 56.287 -0.198 0.000 0.930 155 K CB -0.120 32.119 32.500 -0.435 0.000 0.716 155 K HN 0.106 nan 8.250 nan 0.000 0.444 156 L N -1.179 119.959 121.223 -0.143 0.000 2.068 156 L HA -0.097 4.243 4.340 0.001 0.000 0.204 156 L C 2.400 179.307 176.870 0.063 0.000 1.076 156 L CA 0.872 55.649 54.840 -0.105 0.000 0.753 156 L CB -0.546 41.358 42.059 -0.259 0.000 0.910 156 L HN 0.319 nan 8.230 nan 0.000 0.439 157 W N 1.471 122.734 121.300 -0.061 0.000 2.321 157 W HA -0.175 4.485 4.660 0.000 0.000 0.306 157 W C 2.288 178.795 176.519 -0.019 0.000 1.217 157 W CA 1.901 59.233 57.345 -0.021 0.000 1.257 157 W CB -0.490 28.975 29.460 0.008 0.000 1.145 157 W HN 0.091 nan 8.180 nan 0.000 0.509 158 G N 0.609 109.531 108.800 0.203 0.000 2.422 158 G HA2 -0.304 3.657 3.960 0.001 0.000 0.218 158 G HA3 -0.304 3.657 3.960 0.001 0.000 0.218 158 G C 1.345 175.956 174.900 -0.481 0.000 1.146 158 G CA 1.161 46.188 45.100 -0.122 0.000 0.769 158 G HN 0.350 nan 8.290 nan 0.000 0.547 159 L N 0.504 121.565 121.223 -0.269 0.000 2.109 159 L HA 0.208 4.548 4.340 0.001 0.000 0.207 159 L C 2.580 179.312 176.870 -0.231 0.000 1.086 159 L CA 2.138 56.822 54.840 -0.259 0.000 0.760 159 L CB -0.540 41.536 42.059 0.028 0.000 0.910 159 L HN 0.225 nan 8.230 nan 0.000 0.437 160 K N -0.960 119.319 120.400 -0.202 0.000 2.002 160 K HA -0.152 4.169 4.320 0.001 0.000 0.209 160 K C 1.935 178.381 176.600 -0.257 0.000 1.048 160 K CA 1.993 58.169 56.287 -0.186 0.000 0.930 160 K CB -0.219 32.194 32.500 -0.145 0.000 0.714 160 K HN 0.247 nan 8.250 nan 0.000 0.438 161 V N 1.847 121.498 119.914 -0.438 0.000 2.282 161 V HA -0.294 3.826 4.120 0.001 0.000 0.249 161 V C 2.307 178.200 176.094 -0.336 0.000 1.057 161 V CA 1.856 63.906 62.300 -0.418 0.000 1.032 161 V CB -0.412 30.989 31.823 -0.704 0.000 0.645 161 V HN 0.355 nan 8.190 nan 0.000 0.447 162 L N -0.819 120.178 121.223 -0.377 0.000 2.141 162 L HA -0.213 4.127 4.340 0.001 0.000 0.209 162 L C 2.639 179.351 176.870 -0.263 0.000 1.094 162 L CA 1.469 56.107 54.840 -0.338 0.000 0.763 162 L CB -0.554 41.295 42.059 -0.349 0.000 0.908 162 L HN 0.412 nan 8.230 nan 0.000 0.437 163 Q N -0.067 119.608 119.800 -0.208 0.000 2.049 163 Q HA -0.188 4.152 4.340 0.001 0.000 0.198 163 Q C 2.094 178.017 176.000 -0.128 0.000 0.971 163 Q CA 1.376 57.093 55.803 -0.144 0.000 0.833 163 Q CB -0.035 28.640 28.738 -0.105 0.000 0.896 163 Q HN 0.528 nan 8.270 nan 0.000 0.434 164 E N 0.798 120.941 120.200 -0.095 0.000 2.058 164 E HA -0.218 4.132 4.350 0.001 0.000 0.194 164 E C 1.966 178.542 176.600 -0.041 0.000 0.997 164 E CA 1.028 57.447 56.400 0.031 0.000 0.801 164 E CB -0.188 29.636 29.700 0.208 0.000 0.746 164 E HN 0.152 nan 8.360 nan 0.000 0.450 165 L N 0.754 121.690 121.223 -0.478 0.000 2.131 165 L HA -0.146 4.194 4.340 0.001 0.000 0.210 165 L C 2.227 178.845 176.870 -0.420 0.000 1.092 165 L CA 1.597 55.834 54.840 -1.006 0.000 0.759 165 L CB -0.424 40.896 42.059 -1.230 0.000 0.903 165 L HN -0.047 nan 8.230 nan 0.000 0.435 166 S N -1.231 114.312 115.700 -0.261 0.000 2.355 166 S HA -0.158 4.312 4.470 0.001 0.000 0.222 166 S C 1.891 176.434 174.600 -0.095 0.000 1.031 166 S CA 1.107 59.214 58.200 -0.156 0.000 0.993 166 S CB -0.146 62.977 63.200 -0.129 0.000 0.859 166 S HN 0.582 nan 8.310 nan 0.000 0.453 167 Q N -0.273 119.475 119.800 -0.087 0.000 2.124 167 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 167 Q C 1.784 177.729 176.000 -0.093 0.000 0.977 167 Q CA 1.217 56.958 55.803 -0.103 0.000 0.850 167 Q CB -0.730 27.928 28.738 -0.134 0.000 0.901 167 Q HN 0.700 nan 8.270 nan 0.000 0.429 168 W N 1.600 122.838 121.300 -0.103 0.000 2.374 168 W HA -0.201 4.459 4.660 0.001 0.000 0.288 168 W C 2.471 178.981 176.519 -0.015 0.000 1.218 168 W CA 2.208 59.527 57.345 -0.044 0.000 1.245 168 W CB -0.196 29.218 29.460 -0.077 0.000 1.126 168 W HN 0.323 nan 8.180 nan 0.000 0.545 169 T N -3.117 111.530 114.554 0.154 0.000 2.881 169 T HA -0.178 4.172 4.350 0.001 0.000 0.270 169 T C 1.609 176.347 174.700 0.064 0.000 1.068 169 T CA 1.489 63.640 62.100 0.085 0.000 1.131 169 T CB -0.933 67.921 68.868 -0.023 0.000 0.871 169 T HN -0.015 nan 8.240 nan 0.000 0.479 170 V N 1.923 121.858 119.914 0.034 0.000 2.323 170 V HA -0.048 4.072 4.120 0.001 0.000 0.244 170 V C 2.920 179.077 176.094 0.105 0.000 1.041 170 V CA 1.913 64.239 62.300 0.044 0.000 1.025 170 V CB -0.752 31.062 31.823 -0.014 0.000 0.656 170 V HN 0.451 nan 8.190 nan 0.000 0.451 171 R N 0.933 121.434 120.500 0.002 0.000 2.103 171 R HA -0.163 4.178 4.340 0.001 0.000 0.242 171 R C 2.299 178.729 176.300 0.217 0.000 1.142 171 R CA 2.330 58.405 56.100 -0.041 0.000 0.960 171 R CB -0.777 29.313 30.300 -0.350 0.000 0.858 171 R HN 0.468 nan 8.270 nan 0.000 0.439 172 S N 0.198 116.095 115.700 0.328 0.000 2.355 172 S HA -0.047 4.423 4.470 0.001 0.000 0.222 172 S C 1.897 176.647 174.600 0.251 0.000 1.031 172 S CA 1.430 59.859 58.200 0.382 0.000 0.993 172 S CB -0.269 63.130 63.200 0.330 0.000 0.859 172 S HN 0.314 nan 8.310 nan 0.000 0.453 173 I N 1.111 121.748 120.570 0.111 0.000 2.264 173 I HA -0.239 3.931 4.170 0.001 0.000 0.248 173 I C 2.391 178.467 176.117 -0.067 0.000 1.111 173 I CA 1.308 62.590 61.300 -0.030 0.000 1.382 173 I CB -0.445 37.453 38.000 -0.169 0.000 1.060 173 I HN 0.385 nan 8.210 nan 0.000 0.418 174 H N 0.123 119.260 119.070 0.112 0.000 2.395 174 H HA -0.101 4.455 4.556 0.001 0.000 0.299 174 H C 1.712 177.325 175.328 0.476 0.000 1.070 174 H CA 1.193 57.364 56.048 0.204 0.000 1.356 174 H CB -0.075 29.639 29.762 -0.080 0.000 1.401 174 H HN 0.337 nan 8.280 nan 0.000 0.524 175 D N 0.741 121.454 120.400 0.522 0.000 2.097 175 D HA -0.089 4.551 4.640 0.001 0.000 0.197 175 D C 2.500 178.994 176.300 0.324 0.000 0.984 175 D CA 0.482 54.747 54.000 0.442 0.000 0.826 175 D CB -0.206 40.825 40.800 0.385 0.000 0.973 175 D HN 0.250 nan 8.370 nan 0.000 0.460 176 L N 0.157 121.538 121.223 0.263 0.000 2.046 176 L HA -0.104 4.237 4.340 0.001 0.000 0.208 176 L C 2.567 179.527 176.870 0.150 0.000 1.077 176 L CA 0.867 55.815 54.840 0.180 0.000 0.747 176 L CB -0.223 41.925 42.059 0.149 0.000 0.896 176 L HN -0.071 nan 8.230 nan 0.000 0.432 177 R N -0.549 120.047 120.500 0.160 0.000 2.148 177 R HA -0.181 4.160 4.340 0.001 0.000 0.227 177 R C 2.191 178.618 176.300 0.211 0.000 1.103 177 R CA 1.233 57.410 56.100 0.129 0.000 0.983 177 R CB -0.208 30.137 30.300 0.076 0.000 0.874 177 R HN 0.221 nan 8.270 nan 0.000 0.451 178 F N 0.321 120.353 119.950 0.138 0.000 2.128 178 F HA 0.008 4.535 4.527 0.001 0.000 0.295 178 F C 1.758 177.537 175.800 -0.034 0.000 1.100 178 F CA 1.266 59.295 58.000 0.049 0.000 1.260 178 F CB -0.071 38.882 39.000 -0.080 0.000 1.009 178 F HN -0.070 nan 8.300 nan 0.000 0.476 179 I N -0.870 119.849 120.570 0.248 0.000 2.286 179 I HA -0.319 3.851 4.170 0.001 0.000 0.248 179 I C 2.621 178.726 176.117 -0.020 0.000 1.115 179 I CA 1.352 62.737 61.300 0.142 0.000 1.392 179 I CB -0.615 37.486 38.000 0.168 0.000 1.065 179 I HN 0.182 nan 8.210 nan 0.000 0.418 180 S N 0.299 115.979 115.700 -0.032 0.000 2.343 180 S HA -0.166 4.304 4.470 0.001 0.000 0.219 180 S C 2.171 176.710 174.600 -0.100 0.000 1.033 180 S CA 1.990 60.114 58.200 -0.127 0.000 1.014 180 S CB -0.100 63.070 63.200 -0.051 0.000 0.915 180 S HN 0.412 nan 8.310 nan 0.000 0.435 181 S N 0.384 116.076 115.700 -0.013 0.000 2.442 181 S HA -0.005 4.465 4.470 0.001 0.000 0.236 181 S C 0.506 175.065 174.600 -0.068 0.000 1.007 181 S CA 0.827 59.011 58.200 -0.025 0.000 0.965 181 S CB -0.337 62.853 63.200 -0.016 0.000 0.773 181 S HN 0.577 nan 8.310 nan 0.000 0.504 182 H N 0.000 118.940 119.070 -0.216 0.000 2.539 182 H HA 0.000 4.556 4.556 0.001 0.000 0.296 182 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 182 H CB 0.000 29.602 29.762 -0.266 0.000 1.292 182 H HN 0.000 nan 8.280 nan 0.000 0.496