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 3gor_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXSRAKKW VQYFLSHRHV TXELIHKIDE AHYDYKPTPT SXTAKQLATH DATA SEQUENCE XLFSFYNFAN TAKHGDPSLF RQKIEEPETN LAKLAETYTE KTRQLIESXS DATA SEQUENCE DDDFDRTLDL TAIFGTQXST AQFLQLAXDH EIHHKGQLFV YVRGXGHTDL DATA SEQUENCE PLFVKRG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.603 174.600 0.005 0.000 1.055 -2 S CA 0.000 58.204 58.200 0.006 0.000 1.107 -2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 -1 N N 1.646 120.350 118.700 0.006 0.000 2.454 -1 N HA 0.474 5.214 4.740 -0.000 0.000 0.260 -1 N C 0.386 175.899 175.510 0.005 0.000 1.218 -1 N CA 0.444 53.496 53.050 0.003 0.000 0.904 -1 N CB 0.377 38.868 38.487 0.005 0.000 1.065 -1 N HN 0.825 nan 8.380 nan 0.000 0.462 3 R N 0.590 121.090 120.500 -0.000 0.000 2.094 3 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 3 R C 2.576 178.841 176.300 -0.058 0.000 1.137 3 R CA 1.846 57.866 56.100 -0.133 0.000 0.943 3 R CB -1.134 28.964 30.300 -0.337 0.000 0.850 3 R HN 0.825 nan 8.270 nan 0.000 0.433 4 A N 1.543 124.443 122.820 0.134 0.000 1.884 4 A HA -0.275 4.044 4.320 -0.000 0.000 0.219 4 A C 2.114 179.850 177.584 0.253 0.000 1.197 4 A CA 1.937 54.189 52.037 0.358 0.000 0.637 4 A CB -0.526 18.692 19.000 0.363 0.000 0.827 4 A HN 0.265 nan 8.150 nan 0.000 0.450 5 K N -0.608 119.885 120.400 0.155 0.000 2.147 5 K HA -0.144 4.175 4.320 -0.000 0.000 0.205 5 K C 2.120 178.780 176.600 0.099 0.000 1.049 5 K CA 1.654 58.013 56.287 0.119 0.000 0.936 5 K CB -0.124 32.422 32.500 0.077 0.000 0.722 5 K HN 0.510 nan 8.250 nan 0.000 0.446 6 K N -0.823 119.603 120.400 0.043 0.000 2.025 6 K HA -0.156 4.163 4.320 -0.000 0.000 0.207 6 K C 1.837 178.441 176.600 0.007 0.000 1.049 6 K CA 1.605 57.865 56.287 -0.045 0.000 0.933 6 K CB -0.145 32.243 32.500 -0.188 0.000 0.714 6 K HN 0.225 nan 8.250 nan 0.000 0.438 7 W N 0.557 121.877 121.300 0.034 0.000 2.363 7 W HA -0.167 4.493 4.660 -0.000 0.000 0.296 7 W C 2.014 178.673 176.519 0.233 0.000 1.212 7 W CA 0.541 57.980 57.345 0.157 0.000 1.260 7 W CB -0.328 29.208 29.460 0.126 0.000 1.131 7 W HN -0.176 nan 8.180 nan 0.000 0.530 8 V N 0.159 120.313 119.914 0.400 0.000 2.343 8 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 8 V C 2.245 178.499 176.094 0.268 0.000 1.051 8 V CA 2.330 64.824 62.300 0.323 0.000 1.036 8 V CB -0.984 30.975 31.823 0.227 0.000 0.654 8 V HN 0.301 nan 8.190 nan 0.000 0.451 9 Q N -0.915 118.999 119.800 0.190 0.000 2.124 9 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 9 Q C 2.286 178.377 176.000 0.152 0.000 0.977 9 Q CA 2.083 57.957 55.803 0.118 0.000 0.850 9 Q CB -0.348 28.433 28.738 0.072 0.000 0.901 9 Q HN 0.693 nan 8.270 nan 0.000 0.429 10 Y N 0.610 120.946 120.300 0.061 0.000 2.145 10 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 10 Y C 1.839 177.859 175.900 0.200 0.000 1.145 10 Y CA 1.470 59.618 58.100 0.079 0.000 1.148 10 Y CB -0.890 37.573 38.460 0.005 0.000 0.981 10 Y HN 0.305 nan 8.280 nan 0.000 0.507 11 F N 0.422 120.389 119.950 0.028 0.000 2.065 11 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 11 F C 2.027 177.713 175.800 -0.190 0.000 1.112 11 F CA 2.035 59.962 58.000 -0.122 0.000 1.212 11 F CB -0.860 38.092 39.000 -0.079 0.000 0.975 11 F HN 0.056 nan 8.300 nan 0.000 0.476 12 L N 0.226 121.225 121.223 -0.375 0.000 2.141 12 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 12 L C 2.684 179.216 176.870 -0.563 0.000 1.094 12 L CA 1.328 55.744 54.840 -0.706 0.000 0.763 12 L CB -0.996 40.735 42.059 -0.545 0.000 0.908 12 L HN 0.376 nan 8.230 nan 0.000 0.437 13 S N -1.781 113.746 115.700 -0.288 0.000 2.442 13 S HA -0.194 4.275 4.470 -0.000 0.000 0.236 13 S C 1.774 176.136 174.600 -0.397 0.000 1.007 13 S CA 0.883 58.928 58.200 -0.258 0.000 0.965 13 S CB -0.402 62.684 63.200 -0.191 0.000 0.773 13 S HN 0.498 nan 8.310 nan 0.000 0.504 14 H N 0.582 119.475 119.070 -0.295 0.000 2.422 14 H HA 0.295 4.851 4.556 -0.000 0.000 0.303 14 H C 2.411 177.564 175.328 -0.291 0.000 1.033 14 H CA 1.088 56.988 56.048 -0.247 0.000 1.335 14 H CB -0.196 29.427 29.762 -0.233 0.000 1.458 14 H HN 0.359 nan 8.280 nan 0.000 0.556 15 R N 1.166 121.405 120.500 -0.435 0.000 2.127 15 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 15 R C 1.860 178.007 176.300 -0.255 0.000 1.134 15 R CA 1.352 57.145 56.100 -0.511 0.000 0.975 15 R CB -0.651 28.972 30.300 -1.128 0.000 0.865 15 R HN 0.322 nan 8.270 nan 0.000 0.447 16 H N -0.666 118.258 119.070 -0.244 0.000 2.387 16 H HA -0.030 4.525 4.556 -0.000 0.000 0.299 16 H C 1.954 177.220 175.328 -0.104 0.000 1.090 16 H CA 1.766 57.725 56.048 -0.147 0.000 1.332 16 H CB -0.302 29.383 29.762 -0.127 0.000 1.386 16 H HN 0.066 nan 8.280 nan 0.000 0.516 17 V N 0.647 120.577 119.914 0.027 0.000 2.358 17 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 17 V C 1.373 177.446 176.094 -0.036 0.000 1.047 17 V CA 1.347 63.655 62.300 0.013 0.000 1.035 17 V CB -0.617 31.243 31.823 0.063 0.000 0.658 17 V HN 0.349 nan 8.190 nan 0.000 0.452 21 L N 1.525 122.654 121.223 -0.157 0.000 2.046 21 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 21 L C 2.440 179.183 176.870 -0.211 0.000 1.077 21 L CA 1.325 56.015 54.840 -0.250 0.000 0.747 21 L CB -0.318 41.525 42.059 -0.361 0.000 0.896 21 L HN 0.273 nan 8.230 nan 0.000 0.432 22 I N -0.851 119.595 120.570 -0.208 0.000 2.286 22 I HA -0.311 3.858 4.170 -0.000 0.000 0.248 22 I C 2.272 178.260 176.117 -0.216 0.000 1.115 22 I CA 1.315 62.472 61.300 -0.237 0.000 1.392 22 I CB -0.319 37.500 38.000 -0.302 0.000 1.065 22 I HN 0.294 nan 8.210 nan 0.000 0.418 23 H N 0.507 119.523 119.070 -0.090 0.000 2.491 23 H HA -0.073 4.483 4.556 -0.000 0.000 0.290 23 H C 1.753 177.026 175.328 -0.092 0.000 1.050 23 H CA 0.902 56.911 56.048 -0.065 0.000 1.309 23 H CB 0.095 29.820 29.762 -0.062 0.000 1.392 23 H HN 0.210 nan 8.280 nan 0.000 0.554 24 K N 0.533 120.879 120.400 -0.091 0.000 2.486 24 K HA 0.081 4.400 4.320 -0.000 0.000 0.194 24 K C -0.170 176.298 176.600 -0.219 0.000 1.033 24 K CA 0.352 56.462 56.287 -0.296 0.000 1.004 24 K CB 0.536 32.652 32.500 -0.640 0.000 0.798 24 K HN 0.289 nan 8.250 nan 0.000 0.495 25 I N 3.641 124.182 120.570 -0.048 0.000 2.287 25 I HA 0.022 4.192 4.170 -0.000 0.000 0.290 25 I C 0.014 176.270 176.117 0.232 0.000 1.069 25 I CA -0.769 60.597 61.300 0.110 0.000 1.237 25 I CB 0.434 38.495 38.000 0.102 0.000 1.418 25 I HN 0.100 nan 8.210 nan 0.000 0.481 26 D N 6.123 126.665 120.400 0.236 0.000 2.354 26 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 26 D C 0.706 176.971 176.300 -0.059 0.000 1.138 26 D CA -0.518 53.546 54.000 0.106 0.000 0.958 26 D CB 1.347 42.192 40.800 0.074 0.000 1.144 26 D HN 0.379 nan 8.370 nan 0.000 0.458 27 E N 0.491 120.451 120.200 -0.400 0.000 2.187 27 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 27 E C 1.874 178.217 176.600 -0.429 0.000 1.004 27 E CA 1.437 57.301 56.400 -0.894 0.000 0.813 27 E CB -0.282 29.046 29.700 -0.621 0.000 0.736 27 E HN 0.666 nan 8.360 nan 0.000 0.468 28 A N 0.420 123.089 122.820 -0.253 0.000 2.019 28 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 28 A C 1.358 178.807 177.584 -0.226 0.000 1.164 28 A CA 1.344 53.228 52.037 -0.255 0.000 0.644 28 A CB -0.515 18.281 19.000 -0.340 0.000 0.805 28 A HN 0.292 nan 8.150 nan 0.000 0.449 29 H N -3.383 115.743 119.070 0.092 0.000 2.594 29 H HA 0.195 4.751 4.556 -0.000 0.000 0.279 29 H C 1.017 176.534 175.328 0.315 0.000 1.042 29 H CA -0.302 55.857 56.048 0.185 0.000 1.177 29 H CB 0.208 30.044 29.762 0.123 0.000 1.524 29 H HN 0.429 nan 8.280 nan 0.000 0.537 30 Y N 1.574 121.968 120.300 0.156 0.000 2.193 30 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 30 Y C 1.648 177.630 175.900 0.137 0.000 1.166 30 Y CA 1.615 59.784 58.100 0.115 0.000 1.181 30 Y CB -0.266 38.228 38.460 0.057 0.000 0.976 30 Y HN 0.503 nan 8.280 nan 0.000 0.520 31 D N -2.511 118.071 120.400 0.304 0.000 2.368 31 D HA -0.054 4.585 4.640 -0.000 0.000 0.218 31 D C 0.156 176.577 176.300 0.202 0.000 1.112 31 D CA -0.480 53.641 54.000 0.201 0.000 0.834 31 D CB -1.412 39.469 40.800 0.136 0.000 0.953 31 D HN 0.237 nan 8.370 nan 0.000 0.505 32 Y N 2.441 122.840 120.300 0.164 0.000 2.702 32 Y HA 0.126 4.676 4.550 -0.000 0.000 0.336 32 Y C -0.078 175.842 175.900 0.032 0.000 1.235 32 Y CA 0.274 58.443 58.100 0.116 0.000 1.492 32 Y CB 0.490 39.044 38.460 0.158 0.000 1.308 32 Y HN -0.208 nan 8.280 nan 0.000 0.589 33 K N 7.070 126.936 120.400 -0.891 0.000 2.535 33 K HA 0.233 4.553 4.320 -0.000 0.000 0.250 33 K C -2.450 173.499 176.600 -1.085 0.000 0.948 33 K CA -1.764 54.055 56.287 -0.780 0.000 0.796 33 K CB 2.075 34.374 32.500 -0.335 0.000 1.216 33 K HN 0.317 nan 8.250 nan 0.000 0.432 34 P HA -0.158 nan 4.420 nan 0.000 0.218 34 P C 0.428 177.537 177.300 -0.318 0.000 1.149 34 P CA 1.222 63.992 63.100 -0.550 0.000 0.817 34 P CB 0.249 31.707 31.700 -0.403 0.000 0.785 35 T N -6.387 108.008 114.554 -0.266 0.000 2.901 35 T HA 0.467 4.816 4.350 -0.000 0.000 0.293 35 T C -2.480 172.141 174.700 -0.132 0.000 1.084 35 T CA -2.217 59.794 62.100 -0.148 0.000 1.008 35 T CB 1.758 70.579 68.868 -0.078 0.000 1.170 35 T HN -0.324 nan 8.240 nan 0.000 0.509 36 P HA 0.033 nan 4.420 nan 0.000 0.220 36 P C 1.265 178.538 177.300 -0.046 0.000 1.148 36 P CA 1.070 64.131 63.100 -0.066 0.000 0.803 36 P CB -0.070 31.603 31.700 -0.045 0.000 0.782 37 T N -5.655 108.880 114.554 -0.033 0.000 3.105 37 T HA 0.265 4.615 4.350 -0.000 0.000 0.253 37 T C 0.816 175.519 174.700 0.004 0.000 1.047 37 T CA -0.240 61.853 62.100 -0.011 0.000 0.944 37 T CB -0.407 68.462 68.868 0.001 0.000 1.016 37 T HN -0.163 nan 8.240 nan 0.000 0.544 41 A N 1.252 124.298 122.820 0.378 0.000 1.917 41 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 41 A C 2.183 179.744 177.584 -0.038 0.000 1.182 41 A CA 2.405 54.585 52.037 0.239 0.000 0.633 41 A CB -0.935 18.271 19.000 0.344 0.000 0.819 41 A HN 0.972 nan 8.150 nan 0.000 0.448 42 K N -0.671 119.691 120.400 -0.064 0.000 2.057 42 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 42 K C 2.250 178.732 176.600 -0.197 0.000 1.049 42 K CA 1.615 57.755 56.287 -0.246 0.000 0.931 42 K CB -0.194 32.139 32.500 -0.278 0.000 0.714 42 K HN 0.646 nan 8.250 nan 0.000 0.440 43 Q N 0.256 119.994 119.800 -0.102 0.000 2.084 43 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 43 Q C 2.071 177.990 176.000 -0.136 0.000 0.978 43 Q CA 1.248 56.992 55.803 -0.098 0.000 0.844 43 Q CB -0.099 28.613 28.738 -0.044 0.000 0.898 43 Q HN 0.228 nan 8.270 nan 0.000 0.426 44 L N 0.589 121.710 121.223 -0.169 0.000 2.005 44 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 44 L C 2.133 178.845 176.870 -0.263 0.000 1.072 44 L CA 2.222 56.906 54.840 -0.259 0.000 0.744 44 L CB -1.024 40.778 42.059 -0.430 0.000 0.895 44 L HN 0.124 nan 8.230 nan 0.000 0.433 45 A N -1.763 120.891 122.820 -0.277 0.000 1.933 45 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 45 A C 2.251 179.634 177.584 -0.335 0.000 1.175 45 A CA 2.221 54.087 52.037 -0.285 0.000 0.628 45 A CB -1.162 17.663 19.000 -0.293 0.000 0.814 45 A HN 0.518 nan 8.150 nan 0.000 0.444 46 T N -0.951 113.373 114.554 -0.384 0.000 2.777 46 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 46 T C 1.201 175.569 174.700 -0.554 0.000 1.040 46 T CA 1.405 63.135 62.100 -0.617 0.000 1.141 46 T CB -0.444 68.110 68.868 -0.524 0.000 0.868 46 T HN 0.785 nan 8.240 nan 0.000 0.444 50 F N 1.938 121.889 119.950 0.001 0.000 2.163 50 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 50 F C 2.940 178.854 175.800 0.190 0.000 1.094 50 F CA 1.622 59.654 58.000 0.053 0.000 1.290 50 F CB -1.119 37.846 39.000 -0.059 0.000 1.017 50 F HN 0.218 nan 8.300 nan 0.000 0.483 51 S N 0.070 115.954 115.700 0.306 0.000 2.368 51 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 51 S C 2.105 176.986 174.600 0.468 0.000 1.030 51 S CA 1.028 59.386 58.200 0.264 0.000 0.999 51 S CB -1.446 61.873 63.200 0.200 0.000 0.844 51 S HN 0.198 nan 8.310 nan 0.000 0.459 52 F N 1.630 121.821 119.950 0.401 0.000 2.134 52 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 52 F C 2.318 178.328 175.800 0.349 0.000 1.097 52 F CA 0.930 59.166 58.000 0.393 0.000 1.264 52 F CB -1.020 38.163 39.000 0.305 0.000 1.001 52 F HN 0.292 nan 8.300 nan 0.000 0.479 53 Y N 1.242 121.867 120.300 0.542 0.000 2.151 53 Y HA -0.341 4.209 4.550 -0.000 0.000 0.284 53 Y C 2.266 178.341 175.900 0.293 0.000 1.166 53 Y CA 2.275 60.617 58.100 0.403 0.000 1.163 53 Y CB -0.789 37.960 38.460 0.481 0.000 0.974 53 Y HN 0.027 nan 8.280 nan 0.000 0.511 54 N N -0.274 118.556 118.700 0.217 0.000 2.142 54 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 54 N C 1.719 177.309 175.510 0.133 0.000 1.023 54 N CA 1.586 54.642 53.050 0.010 0.000 0.852 54 N CB -0.869 37.495 38.487 -0.206 0.000 0.998 54 N HN 0.362 nan 8.380 nan 0.000 0.424 55 F N 1.501 121.561 119.950 0.183 0.000 2.069 55 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 55 F C 2.420 178.266 175.800 0.078 0.000 1.113 55 F CA 1.476 59.534 58.000 0.096 0.000 1.214 55 F CB -0.718 38.014 39.000 -0.447 0.000 0.978 55 F HN 0.031 nan 8.300 nan 0.000 0.474 56 A N -0.202 122.732 122.820 0.190 0.000 1.877 56 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 56 A C 2.036 179.592 177.584 -0.048 0.000 1.186 56 A CA 2.004 54.076 52.037 0.058 0.000 0.620 56 A CB -1.114 17.916 19.000 0.050 0.000 0.822 56 A HN 0.419 nan 8.150 nan 0.000 0.443 57 N N -0.350 118.252 118.700 -0.163 0.000 2.061 57 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 57 N C 1.719 177.243 175.510 0.022 0.000 1.030 57 N CA 2.419 55.368 53.050 -0.169 0.000 0.856 57 N CB -0.580 37.699 38.487 -0.348 0.000 1.023 57 N HN 0.434 nan 8.380 nan 0.000 0.424 58 T N -0.125 114.489 114.554 0.100 0.000 2.777 58 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 58 T C 1.832 176.547 174.700 0.026 0.000 1.040 58 T CA 1.343 63.511 62.100 0.114 0.000 1.141 58 T CB -0.571 68.435 68.868 0.230 0.000 0.868 58 T HN 0.418 nan 8.240 nan 0.000 0.444 59 A N 1.886 124.766 122.820 0.100 0.000 1.877 59 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 59 A C 2.286 179.762 177.584 -0.180 0.000 1.186 59 A CA 1.483 53.509 52.037 -0.018 0.000 0.620 59 A CB -0.497 18.529 19.000 0.043 0.000 0.822 59 A HN 0.249 nan 8.150 nan 0.000 0.443 60 K N -0.366 119.900 120.400 -0.224 0.000 2.032 60 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 60 K C 1.180 177.544 176.600 -0.392 0.000 1.048 60 K CA 2.027 58.089 56.287 -0.375 0.000 0.927 60 K CB -0.347 31.861 32.500 -0.487 0.000 0.712 60 K HN 0.742 nan 8.250 nan 0.000 0.441 61 H N -1.418 117.591 119.070 -0.101 0.000 2.517 61 H HA 0.194 4.750 4.556 -0.000 0.000 0.282 61 H C 0.786 176.055 175.328 -0.097 0.000 1.023 61 H CA 0.311 56.307 56.048 -0.087 0.000 1.169 61 H CB 0.386 30.108 29.762 -0.067 0.000 1.454 61 H HN 0.484 nan 8.280 nan 0.000 0.556 62 G N 1.587 110.354 108.800 -0.056 0.000 2.380 62 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.298 62 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.298 62 G C -0.271 174.580 174.900 -0.082 0.000 0.989 62 G CA 0.932 45.973 45.100 -0.099 0.000 0.836 62 G HN 0.479 nan 8.290 nan 0.000 0.511 63 D N -0.737 119.636 120.400 -0.045 0.000 2.461 63 D HA 0.474 5.113 4.640 -0.000 0.000 0.240 63 D C -1.017 175.251 176.300 -0.053 0.000 1.094 63 D CA -2.423 51.553 54.000 -0.041 0.000 0.868 63 D CB 1.425 42.220 40.800 -0.009 0.000 1.062 63 D HN 0.041 nan 8.370 nan 0.000 0.530 64 P HA -0.121 nan 4.420 nan 0.000 0.222 64 P C 1.328 178.633 177.300 0.007 0.000 1.147 64 P CA 0.881 63.928 63.100 -0.089 0.000 0.790 64 P CB 0.240 31.870 31.700 -0.117 0.000 0.780 65 S N -0.963 114.737 115.700 0.000 0.000 2.402 65 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 65 S C 1.803 176.425 174.600 0.037 0.000 1.021 65 S CA 0.892 59.100 58.200 0.015 0.000 0.974 65 S CB -1.447 61.748 63.200 -0.008 0.000 0.800 65 S HN -0.064 nan 8.310 nan 0.000 0.484 66 L N 0.823 122.070 121.223 0.039 0.000 2.187 66 L HA 0.081 4.421 4.340 -0.000 0.000 0.213 66 L C 2.100 179.016 176.870 0.076 0.000 1.100 66 L CA 1.022 55.890 54.840 0.045 0.000 0.765 66 L CB -1.699 40.389 42.059 0.049 0.000 0.904 66 L HN 0.368 nan 8.230 nan 0.000 0.437 67 F N 0.617 120.543 119.950 -0.040 0.000 2.095 67 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 67 F C 2.236 178.004 175.800 -0.053 0.000 1.104 67 F CA 1.621 59.591 58.000 -0.051 0.000 1.232 67 F CB -0.045 38.928 39.000 -0.046 0.000 0.987 67 F HN -0.010 nan 8.300 nan 0.000 0.475 68 R N 0.583 121.026 120.500 -0.096 0.000 2.515 68 R HA 0.067 4.407 4.340 -0.000 0.000 0.294 68 R C 0.161 176.400 176.300 -0.101 0.000 1.021 68 R CA -0.221 55.770 56.100 -0.182 0.000 1.081 68 R CB -0.202 30.050 30.300 -0.080 0.000 1.263 68 R HN 0.404 nan 8.270 nan 0.000 0.557 69 Q N 2.484 122.241 119.800 -0.072 0.000 2.255 69 Q HA -0.012 4.328 4.340 -0.000 0.000 0.280 69 Q C -0.384 175.585 176.000 -0.052 0.000 1.068 69 Q CA 0.357 56.136 55.803 -0.040 0.000 0.911 69 Q CB 0.731 29.464 28.738 -0.009 0.000 1.157 69 Q HN -0.055 nan 8.270 nan 0.000 0.380 70 K N 5.387 125.757 120.400 -0.050 0.000 2.412 70 K HA 0.115 4.435 4.320 -0.000 0.000 0.281 70 K C -0.777 175.766 176.600 -0.095 0.000 1.027 70 K CA -0.196 56.053 56.287 -0.064 0.000 0.989 70 K CB 0.414 32.886 32.500 -0.047 0.000 0.935 70 K HN 0.667 nan 8.250 nan 0.000 0.475 71 I N 3.999 124.459 120.570 -0.182 0.000 2.325 71 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 71 I C 0.037 175.959 176.117 -0.325 0.000 1.019 71 I CA -0.286 60.814 61.300 -0.334 0.000 1.302 71 I CB 1.276 38.827 38.000 -0.749 0.000 1.401 71 I HN 0.648 nan 8.210 nan 0.000 0.485 72 E N 5.674 125.754 120.200 -0.200 0.000 2.113 72 E HA 0.343 4.692 4.350 -0.000 0.000 0.273 72 E C -1.042 175.501 176.600 -0.094 0.000 0.924 72 E CA -0.523 55.807 56.400 -0.117 0.000 0.764 72 E CB 1.094 30.760 29.700 -0.057 0.000 1.104 72 E HN 0.415 nan 8.360 nan 0.000 0.406 73 E N 4.207 124.374 120.200 -0.054 0.000 2.263 73 E HA 0.324 4.674 4.350 -0.000 0.000 0.268 73 E C -2.180 174.459 176.600 0.065 0.000 0.884 73 E CA -1.902 54.511 56.400 0.023 0.000 0.766 73 E CB 1.442 31.178 29.700 0.059 0.000 1.196 73 E HN 0.331 nan 8.360 nan 0.000 0.416 74 P HA 0.064 nan 4.420 nan 0.000 0.245 74 P C 0.739 178.079 177.300 0.065 0.000 1.206 74 P CA 0.075 63.207 63.100 0.054 0.000 0.781 74 P CB 0.560 32.286 31.700 0.043 0.000 0.994 75 E N 0.410 120.659 120.200 0.082 0.000 2.086 75 E HA -0.228 4.121 4.350 -0.000 0.000 0.200 75 E C 1.078 177.723 176.600 0.074 0.000 1.012 75 E CA 2.344 58.793 56.400 0.081 0.000 0.812 75 E CB -0.846 28.914 29.700 0.099 0.000 0.743 75 E HN 0.148 nan 8.360 nan 0.000 0.453 76 T N -1.191 113.405 114.554 0.070 0.000 12.788 76 T HA -0.312 4.038 4.350 -0.000 0.000 0.415 76 T C 0.105 174.888 174.700 0.138 0.000 1.469 76 T CA 1.339 63.495 62.100 0.093 0.000 2.411 76 T CB -1.568 67.356 68.868 0.095 0.000 2.796 76 T HN 0.460 nan 8.240 nan 0.000 0.707 77 N N 2.500 121.276 118.700 0.127 0.000 2.406 77 N HA 0.161 4.900 4.740 -0.000 0.000 0.265 77 N C 1.308 176.867 175.510 0.083 0.000 1.203 77 N CA 0.137 53.285 53.050 0.163 0.000 0.945 77 N CB 0.398 38.956 38.487 0.118 0.000 1.165 77 N HN 0.558 nan 8.380 nan 0.000 0.485 78 L N 3.622 124.870 121.223 0.042 0.000 1.978 78 L HA -0.301 4.039 4.340 -0.000 0.000 0.218 78 L C 2.250 179.059 176.870 -0.101 0.000 1.075 78 L CA 2.052 56.804 54.840 -0.148 0.000 0.767 78 L CB -0.555 41.310 42.059 -0.323 0.000 0.890 78 L HN 0.683 nan 8.230 nan 0.000 0.434 79 A N -0.387 122.398 122.820 -0.059 0.000 1.917 79 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 79 A C 2.336 179.912 177.584 -0.013 0.000 1.182 79 A CA 2.315 54.282 52.037 -0.118 0.000 0.633 79 A CB -0.520 18.463 19.000 -0.029 0.000 0.819 79 A HN 0.416 nan 8.150 nan 0.000 0.448 80 K N -0.988 119.437 120.400 0.042 0.000 2.025 80 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 80 K C 1.901 178.548 176.600 0.078 0.000 1.049 80 K CA 1.282 57.610 56.287 0.069 0.000 0.933 80 K CB -0.313 32.232 32.500 0.075 0.000 0.714 80 K HN 0.279 nan 8.250 nan 0.000 0.438 81 L N 1.207 122.466 121.223 0.060 0.000 2.043 81 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 81 L C 2.219 179.146 176.870 0.095 0.000 1.075 81 L CA 2.219 57.109 54.840 0.083 0.000 0.752 81 L CB -0.796 41.244 42.059 -0.031 0.000 0.891 81 L HN 0.302 nan 8.230 nan 0.000 0.432 82 A N -0.810 122.009 122.820 -0.001 0.000 1.877 82 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 82 A C 2.091 179.723 177.584 0.079 0.000 1.186 82 A CA 1.819 53.851 52.037 -0.007 0.000 0.620 82 A CB -0.615 18.317 19.000 -0.114 0.000 0.822 82 A HN 0.628 nan 8.150 nan 0.000 0.443 83 E N -0.639 119.609 120.200 0.080 0.000 2.106 83 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 83 E C 2.048 178.720 176.600 0.119 0.000 0.984 83 E CA 1.508 57.971 56.400 0.105 0.000 0.806 83 E CB -0.652 29.110 29.700 0.102 0.000 0.750 83 E HN 0.573 nan 8.360 nan 0.000 0.458 84 T N 0.875 115.511 114.554 0.137 0.000 2.622 84 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 84 T C 1.735 176.481 174.700 0.076 0.000 1.047 84 T CA 1.413 63.579 62.100 0.111 0.000 1.159 84 T CB -0.510 68.457 68.868 0.165 0.000 0.863 84 T HN 0.238 nan 8.240 nan 0.000 0.422 85 Y N 1.040 121.383 120.300 0.072 0.000 2.439 85 Y HA -0.067 4.483 4.550 -0.000 0.000 0.292 85 Y C 2.949 178.949 175.900 0.165 0.000 1.130 85 Y CA 0.746 58.908 58.100 0.103 0.000 1.254 85 Y CB -0.377 38.169 38.460 0.143 0.000 1.000 85 Y HN 0.180 nan 8.280 nan 0.000 0.554 86 T N -0.598 114.111 114.554 0.260 0.000 2.821 86 T HA -0.182 4.167 4.350 -0.000 0.000 0.267 86 T C 1.698 176.530 174.700 0.219 0.000 1.046 86 T CA 1.571 63.823 62.100 0.252 0.000 1.139 86 T CB -0.110 68.855 68.868 0.162 0.000 0.871 86 T HN 0.230 nan 8.240 nan 0.000 0.454 87 E N 1.409 121.696 120.200 0.144 0.000 2.072 87 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 87 E C 2.099 178.748 176.600 0.083 0.000 0.985 87 E CA 1.377 57.841 56.400 0.106 0.000 0.801 87 E CB -0.075 29.668 29.700 0.072 0.000 0.750 87 E HN 0.354 nan 8.360 nan 0.000 0.452 88 K N -0.624 119.804 120.400 0.047 0.000 2.026 88 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 88 K C 2.214 178.904 176.600 0.151 0.000 1.048 88 K CA 1.811 58.136 56.287 0.062 0.000 0.929 88 K CB -0.278 32.180 32.500 -0.069 0.000 0.713 88 K HN 0.135 nan 8.250 nan 0.000 0.439 89 T N 0.712 115.379 114.554 0.188 0.000 2.746 89 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 89 T C 1.814 176.459 174.700 -0.091 0.000 1.039 89 T CA 1.116 63.262 62.100 0.076 0.000 1.142 89 T CB -0.145 68.734 68.868 0.018 0.000 0.866 89 T HN 0.253 nan 8.240 nan 0.000 0.444 90 R N 0.802 121.308 120.500 0.010 0.000 2.091 90 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 90 R C 2.495 178.818 176.300 0.038 0.000 1.136 90 R CA 1.598 57.728 56.100 0.049 0.000 0.959 90 R CB -0.163 30.236 30.300 0.165 0.000 0.856 90 R HN 0.485 nan 8.270 nan 0.000 0.437 91 Q N 0.048 119.876 119.800 0.046 0.000 2.123 91 Q HA -0.097 4.242 4.340 -0.000 0.000 0.199 91 Q C 2.285 178.292 176.000 0.011 0.000 0.966 91 Q CA 1.209 57.035 55.803 0.039 0.000 0.845 91 Q CB 0.024 28.788 28.738 0.043 0.000 0.907 91 Q HN 0.361 nan 8.270 nan 0.000 0.439 92 L N 0.193 121.411 121.223 -0.007 0.000 2.012 92 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 92 L C 2.235 179.061 176.870 -0.074 0.000 1.073 92 L CA 1.243 56.046 54.840 -0.062 0.000 0.748 92 L CB -0.344 41.662 42.059 -0.087 0.000 0.891 92 L HN 0.271 nan 8.230 nan 0.000 0.431 93 I N -0.834 119.708 120.570 -0.046 0.000 2.252 93 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 93 I C 2.529 178.696 176.117 0.083 0.000 1.102 93 I CA 1.133 62.435 61.300 0.005 0.000 1.385 93 I CB -0.291 37.725 38.000 0.028 0.000 1.064 93 I HN 0.296 nan 8.210 nan 0.000 0.414 94 E N 0.856 121.101 120.200 0.076 0.000 2.265 94 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 94 E C 1.182 177.828 176.600 0.076 0.000 0.996 94 E CA 0.736 57.197 56.400 0.101 0.000 0.832 94 E CB 0.188 29.939 29.700 0.085 0.000 0.756 94 E HN 0.543 nan 8.360 nan 0.000 0.491 98 D N 0.561 121.102 120.400 0.236 0.000 2.277 98 D HA 0.102 4.741 4.640 -0.000 0.000 0.208 98 D C 0.879 177.346 176.300 0.279 0.000 0.962 98 D CA 0.998 55.199 54.000 0.334 0.000 0.865 98 D CB -0.229 40.681 40.800 0.184 0.000 0.939 98 D HN 0.552 nan 8.370 nan 0.000 0.510 99 D N 0.331 120.817 120.400 0.144 0.000 2.224 99 D HA -0.084 4.555 4.640 -0.000 0.000 0.205 99 D C 1.333 177.658 176.300 0.042 0.000 0.965 99 D CA 0.582 54.634 54.000 0.087 0.000 0.852 99 D CB -0.029 40.796 40.800 0.043 0.000 0.947 99 D HN 0.058 nan 8.370 nan 0.000 0.494 100 D N -0.211 120.168 120.400 -0.034 0.000 2.158 100 D HA -0.164 4.475 4.640 -0.000 0.000 0.197 100 D C 1.557 177.714 176.300 -0.238 0.000 0.995 100 D CA 0.693 54.574 54.000 -0.199 0.000 0.846 100 D CB -0.410 40.171 40.800 -0.365 0.000 0.941 100 D HN 0.310 nan 8.370 nan 0.000 0.456 101 F N 0.742 120.679 119.950 -0.021 0.000 2.641 101 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 101 F C 1.770 177.574 175.800 0.005 0.000 1.146 101 F CA 0.586 58.574 58.000 -0.019 0.000 1.464 101 F CB 0.168 39.196 39.000 0.045 0.000 1.101 101 F HN -0.124 nan 8.300 nan 0.000 0.585 102 D N -0.812 119.666 120.400 0.131 0.000 2.417 102 D HA 0.025 4.665 4.640 -0.000 0.000 0.207 102 D C 0.965 177.277 176.300 0.021 0.000 1.075 102 D CA 0.047 54.097 54.000 0.083 0.000 0.851 102 D CB 0.021 40.868 40.800 0.078 0.000 0.976 102 D HN 0.095 nan 8.370 nan 0.000 0.505 103 R N 1.195 121.684 120.500 -0.019 0.000 2.640 103 R HA 0.056 4.396 4.340 -0.000 0.000 0.270 103 R C -0.230 176.033 176.300 -0.063 0.000 1.024 103 R CA 0.636 56.705 56.100 -0.052 0.000 1.085 103 R CB 0.436 30.683 30.300 -0.088 0.000 0.963 103 R HN -0.155 nan 8.270 nan 0.000 0.426 104 T N 5.179 119.695 114.554 -0.063 0.000 2.806 104 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 104 T C -0.130 174.500 174.700 -0.117 0.000 0.966 104 T CA -0.379 61.675 62.100 -0.076 0.000 1.060 104 T CB 0.547 69.382 68.868 -0.054 0.000 0.927 104 T HN 0.347 nan 8.240 nan 0.000 0.485 105 L N 3.260 124.385 121.223 -0.163 0.000 2.296 105 L HA 0.377 4.717 4.340 -0.000 0.000 0.286 105 L C 0.229 176.991 176.870 -0.180 0.000 1.023 105 L CA -0.886 53.816 54.840 -0.230 0.000 0.812 105 L CB 1.329 43.134 42.059 -0.423 0.000 1.223 105 L HN 0.514 nan 8.230 nan 0.000 0.421 106 D N 4.432 124.746 120.400 -0.143 0.000 2.422 106 D HA 0.219 4.858 4.640 -0.000 0.000 0.227 106 D C 0.162 176.407 176.300 -0.092 0.000 1.190 106 D CA 0.152 54.094 54.000 -0.096 0.000 0.905 106 D CB 0.706 41.464 40.800 -0.070 0.000 1.034 106 D HN 0.385 nan 8.370 nan 0.000 0.507 107 L N 2.871 124.055 121.223 -0.065 0.000 3.066 107 L HA 0.109 4.449 4.340 -0.000 0.000 0.265 107 L C 1.866 178.771 176.870 0.058 0.000 1.232 107 L CA -0.134 54.706 54.840 -0.001 0.000 1.031 107 L CB 0.399 42.487 42.059 0.048 0.000 1.379 107 L HN 0.214 nan 8.230 nan 0.000 0.563 108 T N 0.097 114.661 114.554 0.018 0.000 2.720 108 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 108 T C 2.116 176.822 174.700 0.010 0.000 1.037 108 T CA 1.487 63.601 62.100 0.023 0.000 1.144 108 T CB -0.081 68.790 68.868 0.005 0.000 0.864 108 T HN 0.450 nan 8.240 nan 0.000 0.444 109 A N 0.410 123.226 122.820 -0.007 0.000 2.131 109 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 109 A C 2.118 179.675 177.584 -0.045 0.000 1.158 109 A CA 1.142 53.166 52.037 -0.021 0.000 0.665 109 A CB -0.632 18.355 19.000 -0.021 0.000 0.795 109 A HN 0.620 nan 8.150 nan 0.000 0.460 110 I N -4.278 116.254 120.570 -0.063 0.000 3.570 110 I HA 0.149 4.319 4.170 -0.000 0.000 0.270 110 I C 1.109 177.014 176.117 -0.354 0.000 1.162 110 I CA 0.403 61.576 61.300 -0.211 0.000 1.413 110 I CB 0.140 37.981 38.000 -0.264 0.000 1.437 110 I HN 0.190 nan 8.210 nan 0.000 0.457 111 F N 1.356 121.285 119.950 -0.036 0.000 2.695 111 F HA 0.393 4.919 4.527 -0.000 0.000 0.303 111 F C 1.486 177.279 175.800 -0.012 0.000 1.091 111 F CA 0.121 58.111 58.000 -0.017 0.000 1.300 111 F CB 0.336 39.324 39.000 -0.020 0.000 1.071 111 F HN 0.155 nan 8.300 nan 0.000 0.578 112 G N 1.822 110.688 108.800 0.110 0.000 2.295 112 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.287 112 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.287 112 G C 0.092 175.035 174.900 0.071 0.000 1.055 112 G CA 0.776 45.915 45.100 0.066 0.000 0.922 112 G HN 0.560 nan 8.290 nan 0.000 0.503 113 T N -1.810 112.791 114.554 0.079 0.000 2.927 113 T HA 0.475 4.824 4.350 -0.000 0.000 0.350 113 T C -0.400 174.308 174.700 0.014 0.000 1.746 113 T CA -0.104 62.022 62.100 0.043 0.000 1.081 113 T CB 1.138 70.034 68.868 0.047 0.000 1.551 113 T HN 0.394 nan 8.240 nan 0.000 0.489 117 T N 1.778 116.326 114.554 -0.010 0.000 2.803 117 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 117 T C 2.107 176.845 174.700 0.064 0.000 1.052 117 T CA 1.978 64.076 62.100 -0.004 0.000 1.136 117 T CB -0.719 68.087 68.868 -0.103 0.000 0.864 117 T HN 0.976 nan 8.240 nan 0.000 0.467 118 A N 1.145 124.036 122.820 0.119 0.000 1.897 118 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 118 A C 2.263 179.948 177.584 0.168 0.000 1.181 118 A CA 1.191 53.336 52.037 0.179 0.000 0.620 118 A CB -0.521 18.683 19.000 0.340 0.000 0.821 118 A HN 0.490 nan 8.150 nan 0.000 0.443 119 Q N -1.833 118.047 119.800 0.134 0.000 2.124 119 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 119 Q C 1.844 177.875 176.000 0.051 0.000 0.977 119 Q CA 1.560 57.421 55.803 0.096 0.000 0.850 119 Q CB -0.272 28.497 28.738 0.051 0.000 0.901 119 Q HN 0.737 nan 8.270 nan 0.000 0.429 120 F N 0.824 120.699 119.950 -0.126 0.000 2.146 120 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 120 F C 1.656 177.344 175.800 -0.187 0.000 1.096 120 F CA 1.188 59.084 58.000 -0.173 0.000 1.275 120 F CB -0.072 38.831 39.000 -0.163 0.000 1.008 120 F HN -0.032 nan 8.300 nan 0.000 0.480 121 L N -0.221 120.859 121.223 -0.238 0.000 2.156 121 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 121 L C 2.400 179.125 176.870 -0.241 0.000 1.095 121 L CA 1.159 55.719 54.840 -0.466 0.000 0.770 121 L CB -0.634 40.956 42.059 -0.782 0.000 0.914 121 L HN 0.205 nan 8.230 nan 0.000 0.439 122 Q N 0.396 120.220 119.800 0.041 0.000 2.119 122 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 122 Q C 1.994 177.974 176.000 -0.034 0.000 0.972 122 Q CA 1.446 57.395 55.803 0.243 0.000 0.847 122 Q CB -0.261 28.647 28.738 0.283 0.000 0.903 122 Q HN 0.351 nan 8.270 nan 0.000 0.433 123 L N 0.057 121.146 121.223 -0.222 0.000 2.083 123 L HA 0.128 4.468 4.340 -0.000 0.000 0.209 123 L C 0.848 177.336 176.870 -0.637 0.000 1.083 123 L CA 1.456 56.092 54.840 -0.340 0.000 0.752 123 L CB -1.260 40.592 42.059 -0.345 0.000 0.899 123 L HN 0.183 nan 8.230 nan 0.000 0.433 127 H N 1.344 120.344 119.070 -0.116 0.000 2.326 127 H HA -0.053 4.503 4.556 -0.000 0.000 0.301 127 H C 1.793 177.161 175.328 0.066 0.000 1.081 127 H CA 2.056 58.075 56.048 -0.048 0.000 1.334 127 H CB 0.644 30.360 29.762 -0.076 0.000 1.385 127 H HN 0.081 nan 8.280 nan 0.000 0.504 128 E N 0.855 121.071 120.200 0.027 0.000 2.049 128 E HA -0.162 4.187 4.350 -0.000 0.000 0.198 128 E C 2.398 179.011 176.600 0.021 0.000 1.007 128 E CA 1.844 58.290 56.400 0.076 0.000 0.809 128 E CB -0.343 29.517 29.700 0.267 0.000 0.749 128 E HN 0.571 nan 8.360 nan 0.000 0.450 129 I N -0.051 120.502 120.570 -0.028 0.000 2.226 129 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 129 I C 2.453 178.603 176.117 0.056 0.000 1.100 129 I CA 1.541 62.833 61.300 -0.013 0.000 1.374 129 I CB -0.459 37.480 38.000 -0.102 0.000 1.057 129 I HN 0.312 nan 8.210 nan 0.000 0.413 130 H N 0.492 119.518 119.070 -0.073 0.000 2.290 130 H HA -0.241 4.314 4.556 -0.000 0.000 0.298 130 H C 2.304 177.575 175.328 -0.096 0.000 1.087 130 H CA 2.137 58.118 56.048 -0.111 0.000 1.291 130 H CB -0.108 29.537 29.762 -0.195 0.000 1.369 130 H HN 0.303 nan 8.280 nan 0.000 0.492 131 H N -0.005 118.958 119.070 -0.177 0.000 2.428 131 H HA -0.029 4.526 4.556 -0.000 0.000 0.296 131 H C 2.263 177.506 175.328 -0.141 0.000 1.062 131 H CA 1.391 57.299 56.048 -0.233 0.000 1.350 131 H CB -0.128 29.529 29.762 -0.175 0.000 1.403 131 H HN 0.435 nan 8.280 nan 0.000 0.533 132 K N 0.654 121.098 120.400 0.074 0.000 2.097 132 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 132 K C 2.359 179.116 176.600 0.261 0.000 1.049 132 K CA 1.242 57.611 56.287 0.136 0.000 0.933 132 K CB -0.250 32.377 32.500 0.211 0.000 0.717 132 K HN 0.229 nan 8.250 nan 0.000 0.442 133 G N 0.715 109.613 108.800 0.162 0.000 2.440 133 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 133 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 133 G C 1.299 176.284 174.900 0.142 0.000 1.154 133 G CA 0.804 45.982 45.100 0.131 0.000 0.767 133 G HN 0.431 nan 8.290 nan 0.000 0.552 134 Q N -0.632 119.191 119.800 0.037 0.000 2.084 134 Q HA -0.030 4.309 4.340 -0.000 0.000 0.202 134 Q C 2.520 178.589 176.000 0.114 0.000 0.978 134 Q CA 0.943 56.795 55.803 0.081 0.000 0.844 134 Q CB -0.311 28.432 28.738 0.009 0.000 0.898 134 Q HN 0.394 nan 8.270 nan 0.000 0.426 135 L N 0.219 121.422 121.223 -0.034 0.000 2.042 135 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 135 L C 1.907 178.791 176.870 0.023 0.000 1.076 135 L CA 1.642 56.401 54.840 -0.134 0.000 0.749 135 L CB -0.619 41.326 42.059 -0.189 0.000 0.893 135 L HN 0.098 nan 8.230 nan 0.000 0.432 136 F N -1.341 118.633 119.950 0.041 0.000 2.120 136 F HA -0.290 4.237 4.527 -0.000 0.000 0.300 136 F C 2.369 178.230 175.800 0.101 0.000 1.095 136 F CA 1.933 59.971 58.000 0.062 0.000 1.249 136 F CB -0.678 38.352 39.000 0.051 0.000 0.995 136 F HN -0.085 nan 8.300 nan 0.000 0.480 137 V N -1.517 118.592 119.914 0.325 0.000 2.358 137 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 137 V C 1.966 178.231 176.094 0.284 0.000 1.047 137 V CA 1.557 64.016 62.300 0.265 0.000 1.035 137 V CB -0.910 31.055 31.823 0.236 0.000 0.658 137 V HN 0.227 nan 8.190 nan 0.000 0.452 138 Y N 0.389 120.763 120.300 0.122 0.000 2.053 138 Y HA -0.250 4.300 4.550 -0.000 0.000 0.277 138 Y C 2.597 178.463 175.900 -0.056 0.000 1.159 138 Y CA 1.790 59.981 58.100 0.152 0.000 1.125 138 Y CB -1.205 37.335 38.460 0.134 0.000 0.969 138 Y HN 0.005 nan 8.280 nan 0.000 0.492 139 V N 0.239 120.220 119.914 0.111 0.000 2.332 139 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 139 V C 2.313 178.419 176.094 0.021 0.000 1.055 139 V CA 2.031 64.326 62.300 -0.008 0.000 1.038 139 V CB -0.527 31.238 31.823 -0.097 0.000 0.651 139 V HN 0.386 nan 8.190 nan 0.000 0.450 140 R N 0.153 120.686 120.500 0.055 0.000 2.096 140 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 140 R C 1.567 177.851 176.300 -0.026 0.000 1.127 140 R CA 0.893 57.021 56.100 0.046 0.000 0.968 140 R CB -0.681 29.672 30.300 0.088 0.000 0.861 140 R HN 0.577 nan 8.270 nan 0.000 0.440 144 H N 0.661 119.673 119.070 -0.096 0.000 2.722 144 H HA 0.516 5.072 4.556 -0.000 0.000 0.328 144 H C 1.025 176.340 175.328 -0.022 0.000 1.067 144 H CA 1.110 57.125 56.048 -0.055 0.000 1.447 144 H CB 1.782 31.504 29.762 -0.067 0.000 1.469 144 H HN 0.024 nan 8.280 nan 0.000 0.544 145 T N 0.426 115.039 114.554 0.097 0.000 2.955 145 T HA -0.049 4.301 4.350 -0.000 0.000 0.251 145 T C 0.115 174.863 174.700 0.080 0.000 1.002 145 T CA -0.091 62.052 62.100 0.071 0.000 0.970 145 T CB 0.243 69.134 68.868 0.038 0.000 1.091 145 T HN 0.745 nan 8.240 nan 0.000 0.495 146 D N 2.991 123.440 120.400 0.081 0.000 2.494 146 D HA 0.204 4.843 4.640 -0.000 0.000 0.217 146 D C -0.289 176.056 176.300 0.074 0.000 1.153 146 D CA -0.122 53.920 54.000 0.069 0.000 0.954 146 D CB 0.284 41.116 40.800 0.052 0.000 1.034 146 D HN 0.325 nan 8.370 nan 0.000 0.518 147 L N 1.768 123.056 121.223 0.108 0.000 2.331 147 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 147 L C -1.955 175.021 176.870 0.176 0.000 1.022 147 L CA -2.035 52.891 54.840 0.144 0.000 0.812 147 L CB 1.293 43.513 42.059 0.268 0.000 1.257 147 L HN 0.091 nan 8.230 nan 0.000 0.435 148 P HA 0.171 nan 4.420 nan 0.000 0.272 148 P C -0.548 176.907 177.300 0.258 0.000 1.240 148 P CA -0.645 62.550 63.100 0.158 0.000 0.791 148 P CB 0.465 32.231 31.700 0.110 0.000 0.978 149 L N 1.526 122.839 121.223 0.151 0.000 2.514 149 L HA -0.008 4.332 4.340 -0.000 0.000 0.280 149 L C 1.617 178.596 176.870 0.182 0.000 1.223 149 L CA 0.363 55.284 54.840 0.134 0.000 0.864 149 L CB -0.440 41.633 42.059 0.025 0.000 1.118 149 L HN 0.438 nan 8.230 nan 0.000 0.494 150 F N 2.739 122.690 119.950 0.002 0.000 2.307 150 F HA 0.051 4.578 4.527 -0.000 0.000 0.301 150 F C 0.491 176.339 175.800 0.079 0.000 1.076 150 F CA 0.635 58.658 58.000 0.037 0.000 1.383 150 F CB -0.412 38.458 39.000 -0.218 0.000 1.055 150 F HN 0.100 nan 8.300 nan 0.000 0.526 151 V N 1.141 120.613 119.914 -0.735 0.000 2.841 151 V HA 0.366 4.486 4.120 -0.000 0.000 0.310 151 V C -0.744 175.095 176.094 -0.424 0.000 1.090 151 V CA -1.314 60.539 62.300 -0.746 0.000 0.930 151 V CB 1.970 33.102 31.823 -1.153 0.000 1.014 151 V HN 0.113 nan 8.190 nan 0.000 0.425 152 K N 3.877 124.091 120.400 -0.310 0.000 2.276 152 K HA 0.327 4.647 4.320 -0.000 0.000 0.285 152 K C 0.702 177.209 176.600 -0.155 0.000 1.062 152 K CA -0.502 55.684 56.287 -0.168 0.000 0.918 152 K CB 0.977 33.433 32.500 -0.074 0.000 1.055 152 K HN 0.569 nan 8.250 nan 0.000 0.477 153 R N 1.203 121.635 120.500 -0.115 0.000 2.459 153 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 153 R C 0.526 176.790 176.300 -0.060 0.000 1.178 153 R CA 1.019 57.068 56.100 -0.085 0.000 1.072 153 R CB -0.328 29.937 30.300 -0.059 0.000 0.829 153 R HN 0.762 nan 8.270 nan 0.000 0.492 154 G N 0.000 108.769 108.800 -0.051 0.000 5.446 154 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 154 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925