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 1tla_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNFLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.772 176.300 -0.880 0.000 1.140 1 M CA 0.000 54.819 55.300 -0.801 0.000 0.988 1 M CB 0.000 31.849 32.600 -1.252 0.000 1.302 2 N N 2.792 121.088 118.700 -0.672 0.000 2.972 2 N HA 0.530 5.269 4.740 -0.001 0.000 0.262 2 N C -0.048 175.299 175.510 -0.272 0.000 1.478 2 N CA -0.849 51.995 53.050 -0.344 0.000 0.841 2 N CB 0.355 38.793 38.487 -0.081 0.000 1.512 2 N HN 0.564 nan 8.380 nan 0.000 0.548 3 I N -0.255 120.262 120.570 -0.089 0.000 2.264 3 I HA -0.055 4.114 4.170 -0.001 0.000 0.248 3 I C 1.165 177.124 176.117 -0.264 0.000 1.111 3 I CA 1.316 62.511 61.300 -0.176 0.000 1.382 3 I CB -0.692 37.173 38.000 -0.226 0.000 1.060 3 I HN 0.605 nan 8.210 nan 0.000 0.418 4 F N 1.007 120.865 119.950 -0.153 0.000 2.095 4 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 4 F C 2.510 178.334 175.800 0.039 0.000 1.104 4 F CA 1.956 59.894 58.000 -0.103 0.000 1.232 4 F CB -0.906 38.001 39.000 -0.155 0.000 0.987 4 F HN 0.134 nan 8.300 nan 0.000 0.475 5 E N -0.297 119.951 120.200 0.080 0.000 2.150 5 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 5 E C 2.174 178.718 176.600 -0.093 0.000 0.985 5 E CA 1.050 57.441 56.400 -0.015 0.000 0.814 5 E CB -0.248 29.378 29.700 -0.123 0.000 0.752 5 E HN 0.446 nan 8.360 nan 0.000 0.466 6 M N 0.644 120.115 119.600 -0.214 0.000 2.098 6 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 6 M C 2.088 178.307 176.300 -0.135 0.000 1.072 6 M CA 1.429 56.520 55.300 -0.348 0.000 1.133 6 M CB 0.047 32.370 32.600 -0.460 0.000 1.344 6 M HN 0.124 nan 8.290 nan 0.000 0.414 7 L N -0.047 121.119 121.223 -0.094 0.000 2.131 7 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 7 L C 2.600 179.459 176.870 -0.018 0.000 1.092 7 L CA 1.175 55.970 54.840 -0.074 0.000 0.759 7 L CB -0.617 41.307 42.059 -0.226 0.000 0.903 7 L HN 0.351 nan 8.230 nan 0.000 0.435 8 R N 0.660 121.189 120.500 0.047 0.000 2.152 8 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 8 R C 1.952 178.248 176.300 -0.007 0.000 1.117 8 R CA 1.411 57.488 56.100 -0.037 0.000 0.981 8 R CB -0.363 29.960 30.300 0.038 0.000 0.870 8 R HN 0.304 nan 8.270 nan 0.000 0.451 9 I N 0.207 120.807 120.570 0.049 0.000 2.277 9 I HA -0.195 3.974 4.170 -0.001 0.000 0.243 9 I C 1.473 177.651 176.117 0.102 0.000 1.094 9 I CA 1.280 62.636 61.300 0.094 0.000 1.393 9 I CB -0.269 37.847 38.000 0.193 0.000 1.078 9 I HN 0.176 nan 8.210 nan 0.000 0.417 10 D N 0.731 121.219 120.400 0.146 0.000 2.097 10 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 10 D C 2.050 178.412 176.300 0.102 0.000 0.989 10 D CA 1.306 55.395 54.000 0.149 0.000 0.827 10 D CB -0.119 40.806 40.800 0.207 0.000 0.966 10 D HN 0.360 nan 8.370 nan 0.000 0.456 11 E N 0.014 120.259 120.200 0.075 0.000 2.364 11 E HA 0.233 4.583 4.350 -0.001 0.000 0.196 11 E C 1.413 178.036 176.600 0.039 0.000 0.990 11 E CA 0.534 56.992 56.400 0.096 0.000 0.886 11 E CB 0.795 30.569 29.700 0.123 0.000 0.866 11 E HN 0.227 nan 8.360 nan 0.000 0.493 12 G N 1.542 110.332 108.800 -0.016 0.000 2.725 12 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.220 12 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.220 12 G C -1.051 173.801 174.900 -0.079 0.000 1.357 12 G CA -0.189 44.880 45.100 -0.052 0.000 0.866 12 G HN 0.172 nan 8.290 nan 0.000 0.548 13 L N 0.130 121.300 121.223 -0.090 0.000 2.439 13 L HA 0.870 5.209 4.340 -0.001 0.000 0.270 13 L C -0.147 176.673 176.870 -0.083 0.000 0.972 13 L CA -0.579 54.218 54.840 -0.072 0.000 0.836 13 L CB 1.654 43.677 42.059 -0.061 0.000 1.255 13 L HN 0.811 nan 8.230 nan 0.000 0.404 14 R N 5.804 126.282 120.500 -0.037 0.000 2.533 14 R HA 0.463 4.803 4.340 -0.001 0.000 0.288 14 R C -0.328 176.019 176.300 0.078 0.000 1.039 14 R CA -0.706 55.366 56.100 -0.046 0.000 0.909 14 R CB 1.752 31.902 30.300 -0.251 0.000 1.195 14 R HN 0.679 nan 8.270 nan 0.000 0.438 15 L N 1.205 122.459 121.223 0.051 0.000 2.611 15 L HA 0.240 4.580 4.340 -0.001 0.000 0.229 15 L C 0.285 177.202 176.870 0.079 0.000 1.137 15 L CA 0.212 55.090 54.840 0.063 0.000 0.901 15 L CB -0.211 41.868 42.059 0.033 0.000 1.098 15 L HN 0.340 nan 8.230 nan 0.000 0.456 16 K N 0.876 121.342 120.400 0.111 0.000 2.427 16 K HA 0.444 4.763 4.320 -0.001 0.000 0.252 16 K C -0.439 176.280 176.600 0.199 0.000 0.931 16 K CA -0.541 55.815 56.287 0.115 0.000 0.793 16 K CB 1.523 34.069 32.500 0.076 0.000 1.211 16 K HN -0.084 nan 8.250 nan 0.000 0.426 17 I N 5.714 126.373 120.570 0.148 0.000 2.906 17 I HA -0.081 4.089 4.170 -0.001 0.000 0.301 17 I C -0.096 176.187 176.117 0.277 0.000 1.221 17 I CA 0.691 62.086 61.300 0.158 0.000 1.435 17 I CB -0.344 37.678 38.000 0.036 0.000 1.345 17 I HN 0.611 nan 8.210 nan 0.000 0.558 18 Y N 5.004 125.396 120.300 0.153 0.000 2.665 18 Y HA 0.671 5.220 4.550 -0.001 0.000 0.336 18 Y C -0.921 175.088 175.900 0.182 0.000 1.085 18 Y CA -1.623 56.566 58.100 0.148 0.000 1.096 18 Y CB 0.930 39.443 38.460 0.089 0.000 1.301 18 Y HN 0.227 nan 8.280 nan 0.000 0.493 19 K N 2.462 123.015 120.400 0.256 0.000 2.183 19 K HA 0.164 4.484 4.320 -0.001 0.000 0.274 19 K C -0.684 175.974 176.600 0.097 0.000 1.009 19 K CA -0.714 55.599 56.287 0.042 0.000 0.888 19 K CB 1.242 33.739 32.500 -0.005 0.000 1.078 19 K HN 0.885 nan 8.250 nan 0.000 0.459 20 D N 1.079 121.457 120.400 -0.037 0.000 2.289 20 D HA -0.083 4.556 4.640 -0.001 0.000 0.266 20 D C 1.082 177.402 176.300 0.033 0.000 1.243 20 D CA 0.099 54.133 54.000 0.058 0.000 1.019 20 D CB 0.019 40.841 40.800 0.038 0.000 1.126 20 D HN 0.538 nan 8.370 nan 0.000 0.541 21 T N -3.213 111.362 114.554 0.035 0.000 3.055 21 T HA -0.028 4.322 4.350 -0.001 0.000 0.265 21 T C 1.050 175.694 174.700 -0.094 0.000 1.111 21 T CA 0.622 62.717 62.100 -0.009 0.000 1.118 21 T CB -0.127 68.750 68.868 0.015 0.000 0.909 21 T HN 0.365 nan 8.240 nan 0.000 0.501 22 E N 0.701 120.788 120.200 -0.189 0.000 2.472 22 E HA 0.262 4.611 4.350 -0.001 0.000 0.196 22 E C 1.551 177.794 176.600 -0.595 0.000 1.033 22 E CA 0.584 56.755 56.400 -0.382 0.000 0.886 22 E CB 0.493 29.898 29.700 -0.492 0.000 0.944 22 E HN 0.714 nan 8.360 nan 0.000 0.492 23 G N 0.967 109.491 108.800 -0.459 0.000 2.168 23 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.197 23 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.197 23 G C -0.251 174.391 174.900 -0.430 0.000 0.997 23 G CA -0.322 44.534 45.100 -0.406 0.000 0.658 23 G HN 0.098 nan 8.290 nan 0.000 0.513 24 Y N -0.079 120.086 120.300 -0.226 0.000 2.335 24 Y HA 0.650 5.199 4.550 -0.001 0.000 0.323 24 Y C 0.631 176.331 175.900 -0.333 0.000 1.224 24 Y CA -1.882 56.039 58.100 -0.298 0.000 1.241 24 Y CB 0.376 38.738 38.460 -0.164 0.000 1.235 24 Y HN 0.125 nan 8.280 nan 0.000 0.492 25 Y N 1.202 121.543 120.300 0.068 0.000 2.537 25 Y HA 0.286 4.835 4.550 -0.001 0.000 0.339 25 Y C 0.528 176.339 175.900 -0.148 0.000 1.066 25 Y CA -0.275 57.792 58.100 -0.056 0.000 1.357 25 Y CB -0.008 38.439 38.460 -0.022 0.000 1.175 25 Y HN 0.491 nan 8.280 nan 0.000 0.525 26 T N 4.689 119.150 114.554 -0.156 0.000 2.883 26 T HA 0.730 5.079 4.350 -0.001 0.000 0.296 26 T C -1.090 173.383 174.700 -0.378 0.000 1.117 26 T CA -0.675 61.202 62.100 -0.372 0.000 1.006 26 T CB 2.144 70.544 68.868 -0.779 0.000 1.191 26 T HN 0.509 nan 8.240 nan 0.000 0.508 27 I N -0.592 119.922 120.570 -0.093 0.000 3.279 27 I HA 0.595 4.765 4.170 -0.001 0.000 0.315 27 I C 0.723 177.022 176.117 0.304 0.000 1.225 27 I CA 0.246 61.652 61.300 0.176 0.000 0.947 27 I CB 1.615 39.706 38.000 0.151 0.000 1.293 27 I HN 0.876 nan 8.210 nan 0.000 0.468 28 G N 3.350 112.320 108.800 0.284 0.000 2.591 28 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.298 28 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.298 28 G C -0.083 174.912 174.900 0.159 0.000 1.195 28 G CA 0.524 45.731 45.100 0.179 0.000 0.989 28 G HN 0.722 nan 8.290 nan 0.000 0.551 29 I N 2.499 123.107 120.570 0.063 0.000 2.448 29 I HA 0.493 4.662 4.170 -0.001 0.000 0.284 29 I C 1.329 177.542 176.117 0.160 0.000 1.135 29 I CA 0.810 62.064 61.300 -0.076 0.000 1.207 29 I CB 0.361 37.983 38.000 -0.629 0.000 1.548 29 I HN 1.766 nan 8.210 nan 0.000 0.543 30 G N 2.570 111.546 108.800 0.294 0.000 2.160 30 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.251 30 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.251 30 G C 0.181 175.227 174.900 0.244 0.000 1.008 30 G CA -0.064 45.250 45.100 0.356 0.000 0.724 30 G HN 0.692 nan 8.290 nan 0.000 0.514 31 H N -0.181 118.962 119.070 0.121 0.000 2.934 31 H HA 0.515 5.070 4.556 -0.001 0.000 0.273 31 H C 0.640 175.949 175.328 -0.031 0.000 1.121 31 H CA -0.648 55.416 56.048 0.028 0.000 1.451 31 H CB 0.439 30.239 29.762 0.064 0.000 1.469 31 H HN 0.407 nan 8.280 nan 0.000 0.476 32 L N 5.814 126.796 121.223 -0.402 0.000 2.410 32 L HA 0.101 4.441 4.340 -0.001 0.000 0.273 32 L C -0.196 176.459 176.870 -0.359 0.000 1.144 32 L CA 0.395 55.053 54.840 -0.303 0.000 0.863 32 L CB 0.275 42.182 42.059 -0.253 0.000 1.140 32 L HN 0.845 nan 8.230 nan 0.000 0.463 33 L N 3.095 124.228 121.223 -0.149 0.000 2.189 33 L HA 0.251 4.591 4.340 -0.001 0.000 0.199 33 L C 0.892 177.729 176.870 -0.055 0.000 1.074 33 L CA 0.694 55.497 54.840 -0.063 0.000 0.783 33 L CB -0.182 41.897 42.059 0.032 0.000 0.955 33 L HN 0.771 nan 8.230 nan 0.000 0.460 34 T N -1.895 112.648 114.554 -0.019 0.000 2.885 34 T HA 0.248 4.598 4.350 -0.001 0.000 0.322 34 T C -0.106 174.519 174.700 -0.124 0.000 1.387 34 T CA -0.634 61.439 62.100 -0.045 0.000 1.041 34 T CB 1.802 70.688 68.868 0.030 0.000 1.287 34 T HN -0.021 nan 8.240 nan 0.000 0.491 35 K N 0.905 121.148 120.400 -0.261 0.000 2.323 35 K HA 0.162 4.481 4.320 -0.001 0.000 0.197 35 K C 1.116 177.668 176.600 -0.080 0.000 1.043 35 K CA 0.082 56.068 56.287 -0.502 0.000 0.997 35 K CB 0.157 32.234 32.500 -0.705 0.000 0.807 35 K HN 0.562 nan 8.250 nan 0.000 0.497 36 S N 1.988 117.682 115.700 -0.010 0.000 2.558 36 S HA 0.012 4.481 4.470 -0.001 0.000 0.287 36 S C -1.792 172.905 174.600 0.161 0.000 1.321 36 S CA -1.067 57.176 58.200 0.072 0.000 1.048 36 S CB 0.656 63.897 63.200 0.068 0.000 0.844 36 S HN -0.085 nan 8.310 nan 0.000 0.512 37 P HA 0.066 nan 4.420 nan 0.000 0.225 37 P C 0.310 177.810 177.300 0.333 0.000 1.156 37 P CA 0.398 63.598 63.100 0.167 0.000 0.787 37 P CB -0.056 31.702 31.700 0.097 0.000 0.802 38 S N 0.205 116.053 115.700 0.246 0.000 2.481 38 S HA 0.109 4.579 4.470 -0.001 0.000 0.276 38 S C 1.117 175.756 174.600 0.066 0.000 1.247 38 S CA -0.628 57.673 58.200 0.168 0.000 1.053 38 S CB -0.154 63.089 63.200 0.072 0.000 0.925 38 S HN -0.101 nan 8.310 nan 0.000 0.491 39 L N 5.831 127.019 121.223 -0.058 0.000 2.265 39 L HA -0.013 4.326 4.340 -0.001 0.000 0.215 39 L C 1.730 178.451 176.870 -0.250 0.000 1.117 39 L CA 1.694 56.284 54.840 -0.416 0.000 0.782 39 L CB -0.361 41.524 42.059 -0.290 0.000 0.914 39 L HN 0.687 nan 8.230 nan 0.000 0.441 40 N N -0.392 118.242 118.700 -0.109 0.000 2.395 40 N HA 0.026 4.766 4.740 -0.001 0.000 0.175 40 N C 1.794 177.263 175.510 -0.068 0.000 1.029 40 N CA 1.014 54.015 53.050 -0.081 0.000 0.897 40 N CB -0.059 38.404 38.487 -0.041 0.000 0.991 40 N HN 0.467 nan 8.380 nan 0.000 0.441 41 A N 1.196 123.989 122.820 -0.046 0.000 2.015 41 A HA 0.091 4.410 4.320 -0.001 0.000 0.219 41 A C 2.346 179.904 177.584 -0.043 0.000 1.163 41 A CA 1.535 53.560 52.037 -0.020 0.000 0.646 41 A CB -0.398 18.613 19.000 0.018 0.000 0.806 41 A HN 0.290 nan 8.150 nan 0.000 0.448 42 A N -0.131 122.614 122.820 -0.125 0.000 1.872 42 A HA -0.095 4.225 4.320 -0.001 0.000 0.214 42 A C 2.120 179.630 177.584 -0.123 0.000 1.187 42 A CA 1.571 53.504 52.037 -0.173 0.000 0.614 42 A CB -0.357 18.358 19.000 -0.475 0.000 0.826 42 A HN 0.451 nan 8.150 nan 0.000 0.442 43 K N -0.269 120.050 120.400 -0.135 0.000 2.148 43 K HA -0.096 4.223 4.320 -0.001 0.000 0.204 43 K C 2.407 178.982 176.600 -0.042 0.000 1.050 43 K CA 1.305 57.545 56.287 -0.078 0.000 0.942 43 K CB -0.156 32.297 32.500 -0.078 0.000 0.724 43 K HN 0.501 nan 8.250 nan 0.000 0.446 44 S N 1.056 116.733 115.700 -0.038 0.000 2.387 44 S HA -0.117 4.352 4.470 -0.001 0.000 0.226 44 S C 1.765 176.360 174.600 -0.009 0.000 1.026 44 S CA 1.026 59.214 58.200 -0.020 0.000 0.972 44 S CB -0.003 63.187 63.200 -0.018 0.000 0.814 44 S HN 0.165 nan 8.310 nan 0.000 0.477 45 E N 1.010 121.205 120.200 -0.007 0.000 2.110 45 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 45 E C 2.015 178.633 176.600 0.029 0.000 0.988 45 E CA 0.859 57.266 56.400 0.011 0.000 0.804 45 E CB -0.572 29.134 29.700 0.010 0.000 0.745 45 E HN 0.551 nan 8.360 nan 0.000 0.458 46 L N 1.236 122.471 121.223 0.021 0.000 2.109 46 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 46 L C 1.427 178.307 176.870 0.016 0.000 1.086 46 L CA 1.731 56.590 54.840 0.030 0.000 0.760 46 L CB -0.205 41.867 42.059 0.021 0.000 0.910 46 L HN -0.140 nan 8.230 nan 0.000 0.437 47 D N -0.249 120.154 120.400 0.006 0.000 2.123 47 D HA -0.182 4.458 4.640 -0.001 0.000 0.200 47 D C 2.072 178.375 176.300 0.005 0.000 0.976 47 D CA 1.200 55.202 54.000 0.002 0.000 0.831 47 D CB 0.004 40.802 40.800 -0.003 0.000 0.974 47 D HN 0.358 nan 8.370 nan 0.000 0.469 48 K N 0.788 121.193 120.400 0.008 0.000 2.009 48 K HA -0.155 4.164 4.320 -0.001 0.000 0.210 48 K C 2.019 178.627 176.600 0.014 0.000 1.049 48 K CA 1.557 57.850 56.287 0.011 0.000 0.929 48 K CB -0.129 32.379 32.500 0.013 0.000 0.714 48 K HN 0.020 nan 8.250 nan 0.000 0.440 49 A N 0.963 123.798 122.820 0.024 0.000 1.908 49 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 49 A C 1.985 179.563 177.584 -0.010 0.000 1.181 49 A CA 1.576 53.624 52.037 0.018 0.000 0.627 49 A CB -0.420 18.606 19.000 0.044 0.000 0.818 49 A HN 0.362 nan 8.150 nan 0.000 0.445 50 I N -1.923 118.643 120.570 -0.006 0.000 3.228 50 I HA 0.128 4.297 4.170 -0.001 0.000 0.279 50 I C 1.762 177.877 176.117 -0.003 0.000 1.221 50 I CA 1.313 62.607 61.300 -0.009 0.000 1.458 50 I CB -1.143 36.855 38.000 -0.005 0.000 1.105 50 I HN 0.536 nan 8.210 nan 0.000 0.445 51 G N 2.918 111.718 108.800 -0.000 0.000 2.137 51 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.237 51 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.237 51 G C 0.346 175.246 174.900 0.000 0.000 1.002 51 G CA 0.457 45.557 45.100 0.000 0.000 0.702 51 G HN 0.612 nan 8.290 nan 0.000 0.515 52 R N -2.147 118.354 120.500 0.000 0.000 2.728 52 R HA 0.458 4.798 4.340 -0.001 0.000 0.274 52 R C -1.119 175.181 176.300 -0.000 0.000 1.032 52 R CA -0.886 55.214 56.100 0.000 0.000 0.866 52 R CB 0.008 30.308 30.300 0.001 0.000 1.263 52 R HN -0.006 nan 8.270 nan 0.000 0.475 53 N N 0.976 119.676 118.700 -0.001 0.000 2.406 53 N HA 0.020 4.759 4.740 -0.001 0.000 0.274 53 N C 0.572 176.082 175.510 -0.001 0.000 1.249 53 N CA 0.645 53.694 53.050 -0.002 0.000 0.951 53 N CB 1.216 39.702 38.487 -0.002 0.000 1.241 53 N HN 0.672 nan 8.380 nan 0.000 0.485 54 T N -0.480 114.073 114.554 -0.001 0.000 3.037 54 T HA 0.051 4.401 4.350 -0.001 0.000 0.251 54 T C 0.754 175.454 174.700 -0.000 0.000 1.079 54 T CA -0.204 61.897 62.100 0.001 0.000 1.067 54 T CB -0.053 68.818 68.868 0.005 0.000 0.948 54 T HN 0.439 nan 8.240 nan 0.000 0.496 55 N N 1.306 120.003 118.700 -0.006 0.000 2.725 55 N HA -0.161 4.578 4.740 -0.001 0.000 0.251 55 N C 0.977 176.483 175.510 -0.007 0.000 1.031 55 N CA 1.261 54.306 53.050 -0.008 0.000 0.720 55 N CB -1.670 36.815 38.487 -0.004 0.000 0.930 55 N HN 1.079 nan 8.380 nan 0.000 0.543 56 G N -2.563 106.231 108.800 -0.010 0.000 2.175 56 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.265 56 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.265 56 G C 0.003 174.914 174.900 0.018 0.000 0.979 56 G CA 0.663 45.760 45.100 -0.005 0.000 0.663 56 G HN 0.838 nan 8.290 nan 0.000 0.533 57 V N 1.180 121.105 119.914 0.018 0.000 2.841 57 V HA 0.793 4.912 4.120 -0.001 0.000 0.310 57 V C 0.266 176.374 176.094 0.025 0.000 1.090 57 V CA -0.375 61.941 62.300 0.027 0.000 0.930 57 V CB 2.100 33.936 31.823 0.021 0.000 1.014 57 V HN 0.772 nan 8.190 nan 0.000 0.425 58 I N 0.628 121.217 120.570 0.031 0.000 3.074 58 I HA 0.868 5.037 4.170 -0.001 0.000 0.310 58 I C 0.171 176.302 176.117 0.025 0.000 1.153 58 I CA -0.617 60.699 61.300 0.026 0.000 0.993 58 I CB 2.532 40.550 38.000 0.030 0.000 1.237 58 I HN 0.663 nan 8.210 nan 0.000 0.443 59 T N -0.704 113.862 114.554 0.019 0.000 2.824 59 T HA 0.305 4.654 4.350 -0.001 0.000 0.277 59 T C 0.802 175.515 174.700 0.021 0.000 0.975 59 T CA -0.372 61.738 62.100 0.017 0.000 0.966 59 T CB 1.614 70.489 68.868 0.012 0.000 1.054 59 T HN 0.905 nan 8.240 nan 0.000 0.533 60 K N 0.107 120.518 120.400 0.018 0.000 2.057 60 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 60 K C 1.551 178.168 176.600 0.029 0.000 1.049 60 K CA 1.886 58.186 56.287 0.021 0.000 0.931 60 K CB -0.411 32.097 32.500 0.015 0.000 0.714 60 K HN 0.615 nan 8.250 nan 0.000 0.440 61 D N 0.624 121.037 120.400 0.023 0.000 2.104 61 D HA -0.153 4.487 4.640 -0.001 0.000 0.194 61 D C 1.670 177.988 176.300 0.030 0.000 0.994 61 D CA 1.342 55.356 54.000 0.023 0.000 0.830 61 D CB -0.053 40.755 40.800 0.013 0.000 0.959 61 D HN 0.340 nan 8.370 nan 0.000 0.452 62 E N 0.152 120.367 120.200 0.024 0.000 2.110 62 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 62 E C 2.049 178.667 176.600 0.030 0.000 0.988 62 E CA 0.981 57.393 56.400 0.020 0.000 0.804 62 E CB -0.074 29.633 29.700 0.013 0.000 0.745 62 E HN 0.236 nan 8.360 nan 0.000 0.458 63 A N 1.287 124.133 122.820 0.044 0.000 1.930 63 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 63 A C 1.887 179.541 177.584 0.117 0.000 1.175 63 A CA 1.357 53.431 52.037 0.062 0.000 0.627 63 A CB -0.312 18.717 19.000 0.049 0.000 0.815 63 A HN 0.155 nan 8.150 nan 0.000 0.443 64 E N -0.599 119.677 120.200 0.126 0.000 2.106 64 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 64 E C 2.036 178.752 176.600 0.193 0.000 0.984 64 E CA 1.275 57.797 56.400 0.204 0.000 0.806 64 E CB -0.078 29.701 29.700 0.132 0.000 0.750 64 E HN 0.631 nan 8.360 nan 0.000 0.458 65 K N 1.084 121.547 120.400 0.105 0.000 2.026 65 K HA -0.111 4.208 4.320 -0.001 0.000 0.208 65 K C 2.045 178.698 176.600 0.088 0.000 1.048 65 K CA 0.870 57.201 56.287 0.072 0.000 0.929 65 K CB -0.043 32.475 32.500 0.030 0.000 0.713 65 K HN 0.030 nan 8.250 nan 0.000 0.439 66 L N 0.059 121.317 121.223 0.058 0.000 2.079 66 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 66 L C 2.376 179.375 176.870 0.215 0.000 1.081 66 L CA 0.965 55.798 54.840 -0.013 0.000 0.752 66 L CB -0.515 41.413 42.059 -0.217 0.000 0.896 66 L HN 0.233 nan 8.230 nan 0.000 0.433 67 F N 1.541 121.572 119.950 0.135 0.000 2.102 67 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 67 F C 2.460 178.456 175.800 0.326 0.000 1.105 67 F CA 1.407 59.569 58.000 0.271 0.000 1.239 67 F CB -0.624 38.530 39.000 0.256 0.000 0.991 67 F HN 0.118 nan 8.300 nan 0.000 0.474 68 N N 0.604 119.475 118.700 0.285 0.000 2.069 68 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 68 N C 1.853 177.463 175.510 0.166 0.000 1.031 68 N CA 1.668 54.837 53.050 0.198 0.000 0.852 68 N CB -0.672 37.864 38.487 0.082 0.000 1.018 68 N HN 0.514 nan 8.380 nan 0.000 0.423 69 Q N 0.312 120.198 119.800 0.144 0.000 2.084 69 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 69 Q C 1.020 177.096 176.000 0.128 0.000 0.978 69 Q CA 1.183 57.051 55.803 0.108 0.000 0.844 69 Q CB -0.059 28.726 28.738 0.078 0.000 0.898 69 Q HN 0.361 nan 8.270 nan 0.000 0.426 70 D N -0.157 120.366 120.400 0.204 0.000 2.183 70 D HA -0.086 4.553 4.640 -0.001 0.000 0.203 70 D C 1.919 178.365 176.300 0.242 0.000 0.969 70 D CA 0.708 54.835 54.000 0.213 0.000 0.842 70 D CB 0.031 40.999 40.800 0.280 0.000 0.957 70 D HN 0.043 nan 8.370 nan 0.000 0.484 71 V N 0.914 120.944 119.914 0.193 0.000 2.453 71 V HA -0.190 3.930 4.120 -0.001 0.000 0.247 71 V C 2.057 178.146 176.094 -0.008 0.000 1.048 71 V CA 1.490 63.785 62.300 -0.008 0.000 1.049 71 V CB -0.355 31.135 31.823 -0.556 0.000 0.672 71 V HN 0.074 nan 8.190 nan 0.000 0.457 72 D N 0.706 121.129 120.400 0.039 0.000 2.104 72 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 72 D C 2.144 178.454 176.300 0.017 0.000 0.994 72 D CA 1.731 55.752 54.000 0.036 0.000 0.830 72 D CB -0.141 40.693 40.800 0.055 0.000 0.959 72 D HN 0.350 nan 8.370 nan 0.000 0.452 73 A N 0.395 123.233 122.820 0.030 0.000 1.898 73 A HA 0.069 4.388 4.320 -0.001 0.000 0.216 73 A C 2.366 179.948 177.584 -0.004 0.000 1.181 73 A CA 2.178 54.221 52.037 0.010 0.000 0.620 73 A CB -1.065 17.943 19.000 0.014 0.000 0.819 73 A HN 0.324 nan 8.150 nan 0.000 0.442 74 A N -0.365 122.468 122.820 0.021 0.000 1.865 74 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 74 A C 2.246 179.809 177.584 -0.034 0.000 1.191 74 A CA 1.951 54.000 52.037 0.020 0.000 0.623 74 A CB -1.131 17.938 19.000 0.115 0.000 0.826 74 A HN 0.408 nan 8.150 nan 0.000 0.444 75 V N -0.078 119.804 119.914 -0.052 0.000 2.231 75 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 75 V C 2.607 178.611 176.094 -0.149 0.000 1.054 75 V CA 2.466 64.690 62.300 -0.126 0.000 1.015 75 V CB -0.817 30.949 31.823 -0.095 0.000 0.638 75 V HN 0.544 nan 8.190 nan 0.000 0.444 76 R N -0.113 120.336 120.500 -0.086 0.000 2.241 76 R HA -0.084 4.255 4.340 -0.001 0.000 0.224 76 R C 2.300 178.557 176.300 -0.072 0.000 1.101 76 R CA 1.037 57.093 56.100 -0.074 0.000 0.995 76 R CB -0.569 29.707 30.300 -0.040 0.000 0.870 76 R HN 0.643 nan 8.270 nan 0.000 0.463 77 G N 0.642 109.401 108.800 -0.068 0.000 2.394 77 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.215 77 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.215 77 G C 1.362 176.219 174.900 -0.072 0.000 1.165 77 G CA 0.233 45.299 45.100 -0.056 0.000 0.784 77 G HN 0.146 nan 8.290 nan 0.000 0.535 78 I N 0.546 121.050 120.570 -0.111 0.000 2.252 78 I HA -0.084 4.086 4.170 -0.001 0.000 0.245 78 I C 2.473 178.499 176.117 -0.153 0.000 1.102 78 I CA 0.722 61.940 61.300 -0.137 0.000 1.385 78 I CB -0.051 37.795 38.000 -0.257 0.000 1.064 78 I HN 0.093 nan 8.210 nan 0.000 0.414 79 L N -0.239 120.870 121.223 -0.190 0.000 2.376 79 L HA -0.093 4.246 4.340 -0.001 0.000 0.219 79 L C 2.421 179.251 176.870 -0.068 0.000 1.133 79 L CA 0.845 55.601 54.840 -0.140 0.000 0.816 79 L CB -0.437 41.535 42.059 -0.144 0.000 0.933 79 L HN 0.171 nan 8.230 nan 0.000 0.449 80 R N -0.580 119.886 120.500 -0.058 0.000 2.237 80 R HA 0.062 4.402 4.340 -0.001 0.000 0.195 80 R C 0.790 177.076 176.300 -0.023 0.000 0.956 80 R CA -0.150 55.929 56.100 -0.034 0.000 1.029 80 R CB 0.200 30.481 30.300 -0.032 0.000 0.972 80 R HN 0.221 nan 8.270 nan 0.000 0.493 81 N N 0.951 119.635 118.700 -0.026 0.000 2.442 81 N HA 0.016 4.755 4.740 -0.001 0.000 0.265 81 N C 0.495 176.005 175.510 -0.001 0.000 1.138 81 N CA 0.158 53.201 53.050 -0.012 0.000 0.956 81 N CB 1.657 40.137 38.487 -0.012 0.000 1.067 81 N HN 0.078 nan 8.380 nan 0.000 0.474 82 A N 4.676 127.499 122.820 0.004 0.000 1.972 82 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 82 A C 2.004 179.598 177.584 0.018 0.000 1.169 82 A CA 1.386 53.429 52.037 0.010 0.000 0.635 82 A CB -0.040 18.966 19.000 0.009 0.000 0.810 82 A HN 0.693 nan 8.150 nan 0.000 0.446 83 K N -0.418 119.995 120.400 0.021 0.000 2.076 83 K HA 0.185 4.504 4.320 -0.001 0.000 0.204 83 K C 1.739 178.363 176.600 0.040 0.000 1.051 83 K CA 0.895 57.200 56.287 0.029 0.000 0.949 83 K CB -0.259 32.261 32.500 0.034 0.000 0.726 83 K HN 0.478 nan 8.250 nan 0.000 0.443 84 L N 0.414 121.661 121.223 0.041 0.000 2.131 84 L HA -0.021 4.318 4.340 -0.001 0.000 0.206 84 L C 2.373 179.295 176.870 0.087 0.000 1.087 84 L CA 0.887 55.765 54.840 0.063 0.000 0.767 84 L CB -0.344 41.742 42.059 0.046 0.000 0.917 84 L HN 0.130 nan 8.230 nan 0.000 0.441 85 K N 0.707 121.139 120.400 0.053 0.000 2.044 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 85 K C -0.566 176.100 176.600 0.111 0.000 1.049 85 K CA 1.731 58.059 56.287 0.068 0.000 0.927 85 K CB -0.781 31.733 32.500 0.023 0.000 0.713 85 K HN 0.172 nan 8.250 nan 0.000 0.443 86 P HA -0.117 nan 4.420 nan 0.000 0.217 86 P C 1.500 178.848 177.300 0.079 0.000 1.150 86 P CA 0.962 64.102 63.100 0.067 0.000 0.832 86 P CB -0.017 31.706 31.700 0.038 0.000 0.787 87 V N -0.882 119.085 119.914 0.087 0.000 2.261 87 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 87 V C 2.461 178.630 176.094 0.125 0.000 1.047 87 V CA 1.843 64.193 62.300 0.083 0.000 1.015 87 V CB -1.568 30.298 31.823 0.072 0.000 0.642 87 V HN -0.015 nan 8.190 nan 0.000 0.446 88 Y N 1.529 121.855 120.300 0.044 0.000 2.081 88 Y HA -0.322 4.226 4.550 -0.002 0.000 0.280 88 Y C 2.453 178.374 175.900 0.035 0.000 1.163 88 Y CA 2.280 60.406 58.100 0.044 0.000 1.135 88 Y CB -0.400 38.081 38.460 0.035 0.000 0.970 88 Y HN 0.323 nan 8.280 nan 0.000 0.498 89 D N -0.846 119.679 120.400 0.209 0.000 2.182 89 D HA -0.168 4.471 4.640 -0.001 0.000 0.201 89 D C 2.301 178.616 176.300 0.026 0.000 0.986 89 D CA 1.655 55.721 54.000 0.111 0.000 0.847 89 D CB -0.470 40.395 40.800 0.109 0.000 0.942 89 D HN 0.486 nan 8.370 nan 0.000 0.467 90 S N -0.743 114.972 115.700 0.026 0.000 2.558 90 S HA 0.066 4.535 4.470 -0.001 0.000 0.217 90 S C 0.894 175.507 174.600 0.022 0.000 0.975 90 S CA -0.262 57.952 58.200 0.022 0.000 0.912 90 S CB -0.057 63.161 63.200 0.029 0.000 0.776 90 S HN 0.063 nan 8.310 nan 0.000 0.526 91 L N 2.800 123.999 121.223 -0.040 0.000 2.399 91 L HA 0.426 4.765 4.340 -0.001 0.000 0.265 91 L C 0.567 177.363 176.870 -0.124 0.000 1.089 91 L CA -1.013 53.794 54.840 -0.054 0.000 0.802 91 L CB 0.707 42.702 42.059 -0.106 0.000 1.180 91 L HN 0.358 nan 8.230 nan 0.000 0.454 92 D N 1.057 121.387 120.400 -0.118 0.000 2.414 92 D HA 0.096 4.735 4.640 -0.001 0.000 0.251 92 D C 0.770 176.949 176.300 -0.202 0.000 1.252 92 D CA -0.165 53.753 54.000 -0.138 0.000 0.999 92 D CB 1.272 41.992 40.800 -0.133 0.000 1.093 92 D HN 0.557 nan 8.370 nan 0.000 0.515 93 A N 0.259 122.981 122.820 -0.164 0.000 1.933 93 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 93 A C 2.395 179.848 177.584 -0.218 0.000 1.175 93 A CA 1.362 53.309 52.037 -0.149 0.000 0.628 93 A CB -0.886 18.083 19.000 -0.052 0.000 0.814 93 A HN 0.417 nan 8.150 nan 0.000 0.444 94 V N 0.144 119.856 119.914 -0.337 0.000 2.270 94 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 94 V C 2.610 178.328 176.094 -0.627 0.000 1.043 94 V CA 2.216 64.133 62.300 -0.639 0.000 1.014 94 V CB -0.827 30.508 31.823 -0.813 0.000 0.645 94 V HN 0.544 nan 8.190 nan 0.000 0.447 95 R N -0.204 119.988 120.500 -0.514 0.000 2.120 95 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 95 R C 2.479 178.534 176.300 -0.409 0.000 1.123 95 R CA 1.311 57.110 56.100 -0.501 0.000 0.975 95 R CB -0.397 29.674 30.300 -0.383 0.000 0.866 95 R HN 0.493 nan 8.270 nan 0.000 0.446 96 R N 0.617 120.912 120.500 -0.342 0.000 2.083 96 R HA -0.126 4.214 4.340 -0.001 0.000 0.237 96 R C 2.437 178.661 176.300 -0.127 0.000 1.137 96 R CA 1.552 57.458 56.100 -0.325 0.000 0.951 96 R CB -0.498 29.476 30.300 -0.543 0.000 0.851 96 R HN 0.223 nan 8.270 nan 0.000 0.434 97 A N 1.366 124.092 122.820 -0.158 0.000 1.883 97 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 97 A C 2.417 179.901 177.584 -0.165 0.000 1.186 97 A CA 1.904 53.893 52.037 -0.080 0.000 0.624 97 A CB -0.866 18.163 19.000 0.047 0.000 0.822 97 A HN 0.432 nan 8.150 nan 0.000 0.444 98 A N -0.924 121.655 122.820 -0.401 0.000 1.948 98 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 98 A C 2.141 179.523 177.584 -0.336 0.000 1.177 98 A CA 1.875 53.559 52.037 -0.589 0.000 0.636 98 A CB -0.553 17.633 19.000 -1.357 0.000 0.815 98 A HN 0.599 nan 8.150 nan 0.000 0.449 99 L N -0.427 120.719 121.223 -0.128 0.000 2.109 99 L HA -0.010 4.330 4.340 -0.001 0.000 0.207 99 L C 2.223 179.188 176.870 0.158 0.000 1.086 99 L CA 1.453 56.448 54.840 0.259 0.000 0.760 99 L CB -0.387 41.889 42.059 0.360 0.000 0.910 99 L HN 0.422 nan 8.230 nan 0.000 0.437 100 I N -0.332 120.307 120.570 0.114 0.000 2.208 100 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 100 I C 2.404 178.570 176.117 0.083 0.000 1.097 100 I CA 1.353 62.706 61.300 0.089 0.000 1.363 100 I CB -0.610 37.416 38.000 0.044 0.000 1.051 100 I HN 0.423 nan 8.210 nan 0.000 0.413 101 N N 1.311 120.037 118.700 0.045 0.000 2.036 101 N HA -0.225 4.514 4.740 -0.001 0.000 0.195 101 N C 1.957 177.557 175.510 0.151 0.000 1.037 101 N CA 1.972 55.065 53.050 0.072 0.000 0.855 101 N CB -0.146 38.377 38.487 0.060 0.000 1.033 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N 0.047 119.702 119.600 0.091 0.000 2.117 102 M HA -0.132 4.348 4.480 -0.001 0.000 0.262 102 M C 2.253 178.531 176.300 -0.037 0.000 1.065 102 M CA 1.081 56.348 55.300 -0.055 0.000 1.114 102 M CB -0.203 32.279 32.600 -0.197 0.000 1.361 102 M HN -0.032 nan 8.290 nan 0.000 0.408 103 V N -0.106 119.827 119.914 0.031 0.000 2.407 103 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 103 V C 2.110 178.256 176.094 0.087 0.000 1.055 103 V CA 1.807 64.125 62.300 0.030 0.000 1.049 103 V CB -0.799 31.042 31.823 0.030 0.000 0.662 103 V HN 0.369 nan 8.190 nan 0.000 0.455 104 F N 0.560 120.509 119.950 -0.002 0.000 2.134 104 F HA -0.212 4.314 4.527 -0.002 0.000 0.299 104 F C 2.545 178.373 175.800 0.048 0.000 1.097 104 F CA 2.332 60.351 58.000 0.032 0.000 1.264 104 F CB -0.163 38.873 39.000 0.060 0.000 1.001 104 F HN 0.109 nan 8.300 nan 0.000 0.479 105 Q N 0.038 120.034 119.800 0.327 0.000 2.062 105 Q HA -0.149 4.190 4.340 -0.001 0.000 0.196 105 Q C 1.873 177.926 176.000 0.088 0.000 0.967 105 Q CA 1.876 57.823 55.803 0.240 0.000 0.832 105 Q CB -0.041 28.871 28.738 0.291 0.000 0.899 105 Q HN 0.623 nan 8.270 nan 0.000 0.442 106 M N -2.393 117.215 119.600 0.013 0.000 2.347 106 M HA 0.425 4.904 4.480 -0.001 0.000 0.302 106 M C 0.387 176.658 176.300 -0.049 0.000 1.051 106 M CA 0.319 55.603 55.300 -0.025 0.000 0.988 106 M CB 1.364 33.918 32.600 -0.077 0.000 1.475 106 M HN 0.102 nan 8.290 nan 0.000 0.530 107 G N 1.784 110.551 108.800 -0.054 0.000 2.758 107 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G C -0.074 174.792 174.900 -0.057 0.000 1.389 107 G CA 0.103 45.169 45.100 -0.057 0.000 0.845 107 G HN 0.574 nan 8.290 nan 0.000 0.572 108 E N -0.595 119.579 120.200 -0.044 0.000 2.072 108 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 108 E C 2.599 179.183 176.600 -0.027 0.000 0.985 108 E CA 1.909 58.288 56.400 -0.035 0.000 0.801 108 E CB -0.213 29.470 29.700 -0.030 0.000 0.750 108 E HN 0.628 nan 8.360 nan 0.000 0.452 109 T N 0.090 114.632 114.554 -0.020 0.000 2.635 109 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 109 T C 1.717 176.424 174.700 0.011 0.000 1.040 109 T CA 1.453 63.553 62.100 -0.002 0.000 1.156 109 T CB -0.830 68.038 68.868 0.000 0.000 0.863 109 T HN 0.424 nan 8.240 nan 0.000 0.430 110 G N 1.155 109.954 108.800 -0.002 0.000 2.480 110 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 110 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 110 G C 1.733 176.608 174.900 -0.041 0.000 1.200 110 G CA 1.167 46.277 45.100 0.016 0.000 0.782 110 G HN 0.447 nan 8.290 nan 0.000 0.554 111 V N 1.765 121.571 119.914 -0.181 0.000 2.332 111 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 111 V C 3.334 179.387 176.094 -0.070 0.000 1.055 111 V CA 1.973 64.085 62.300 -0.313 0.000 1.038 111 V CB -1.031 30.646 31.823 -0.242 0.000 0.651 111 V HN 0.492 nan 8.190 nan 0.000 0.450 112 A N 0.566 123.387 122.820 0.001 0.000 2.076 112 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 112 A C 2.262 179.909 177.584 0.105 0.000 1.160 112 A CA 1.761 53.830 52.037 0.052 0.000 0.653 112 A CB -0.891 18.129 19.000 0.033 0.000 0.801 112 A HN 0.578 nan 8.150 nan 0.000 0.455 113 G N -1.954 106.936 108.800 0.151 0.000 2.712 113 G HA2 0.191 4.150 3.960 -0.001 0.000 0.212 113 G HA3 0.191 4.150 3.960 -0.001 0.000 0.212 113 G C 0.174 175.252 174.900 0.296 0.000 1.142 113 G CA -0.167 45.049 45.100 0.195 0.000 0.789 113 G HN 0.315 nan 8.290 nan 0.000 0.535 114 F N 2.339 122.306 119.950 0.027 0.000 2.652 114 F HA 0.284 4.810 4.527 -0.002 0.000 0.352 114 F C 1.796 177.663 175.800 0.112 0.000 1.259 114 F CA -0.848 57.184 58.000 0.052 0.000 1.249 114 F CB -0.266 38.738 39.000 0.007 0.000 1.628 114 F HN -0.115 nan 8.300 nan 0.000 0.654 115 T N 0.377 115.051 114.554 0.200 0.000 2.652 115 T HA -0.209 4.141 4.350 -0.001 0.000 0.267 115 T C 2.055 176.821 174.700 0.109 0.000 1.039 115 T CA 1.620 63.797 62.100 0.127 0.000 1.153 115 T CB -0.004 68.905 68.868 0.069 0.000 0.863 115 T HN 0.387 nan 8.240 nan 0.000 0.428 116 N N 0.747 119.507 118.700 0.102 0.000 2.142 116 N HA -0.040 4.700 4.740 -0.001 0.000 0.186 116 N C 1.670 177.243 175.510 0.106 0.000 1.023 116 N CA 0.886 53.981 53.050 0.074 0.000 0.852 116 N CB -0.572 37.942 38.487 0.045 0.000 0.998 116 N HN 0.425 nan 8.380 nan 0.000 0.424 117 F N 2.265 122.231 119.950 0.026 0.000 2.069 117 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 117 F C 2.101 177.893 175.800 -0.014 0.000 1.113 117 F CA 1.178 59.187 58.000 0.016 0.000 1.214 117 F CB -0.451 38.600 39.000 0.084 0.000 0.978 117 F HN -0.102 nan 8.300 nan 0.000 0.474 118 L N 0.217 121.389 121.223 -0.085 0.000 2.079 118 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 118 L C 2.767 179.540 176.870 -0.163 0.000 1.081 118 L CA 1.661 56.393 54.840 -0.181 0.000 0.752 118 L CB -0.785 41.288 42.059 0.024 0.000 0.896 118 L HN 0.196 nan 8.230 nan 0.000 0.433 119 R N 0.279 120.724 120.500 -0.092 0.000 2.073 119 R HA -0.112 4.227 4.340 -0.001 0.000 0.229 119 R C 2.334 178.554 176.300 -0.135 0.000 1.120 119 R CA 1.237 57.286 56.100 -0.085 0.000 0.967 119 R CB -0.080 30.194 30.300 -0.043 0.000 0.862 119 R HN 0.287 nan 8.270 nan 0.000 0.436 120 M N 0.446 119.951 119.600 -0.158 0.000 2.132 120 M HA -0.157 4.322 4.480 -0.001 0.000 0.263 120 M C 2.263 178.396 176.300 -0.278 0.000 1.065 120 M CA 1.492 56.678 55.300 -0.190 0.000 1.122 120 M CB -0.205 32.317 32.600 -0.130 0.000 1.365 120 M HN 0.180 nan 8.290 nan 0.000 0.411 121 L N -0.209 120.806 121.223 -0.347 0.000 2.012 121 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 121 L C 2.639 179.399 176.870 -0.184 0.000 1.073 121 L CA 1.590 56.297 54.840 -0.222 0.000 0.748 121 L CB -0.701 41.186 42.059 -0.287 0.000 0.891 121 L HN 0.404 nan 8.230 nan 0.000 0.431 122 Q N -0.156 119.548 119.800 -0.160 0.000 2.152 122 Q HA -0.266 4.073 4.340 -0.001 0.000 0.206 122 Q C 1.835 177.737 176.000 -0.163 0.000 0.985 122 Q CA 1.651 57.387 55.803 -0.112 0.000 0.863 122 Q CB 0.068 28.758 28.738 -0.079 0.000 0.904 122 Q HN 0.565 nan 8.270 nan 0.000 0.422 123 Q N -0.307 119.360 119.800 -0.222 0.000 2.322 123 Q HA 0.029 4.368 4.340 -0.001 0.000 0.203 123 Q C -0.371 175.384 176.000 -0.409 0.000 0.923 123 Q CA 0.150 55.805 55.803 -0.247 0.000 0.949 123 Q CB 0.384 29.003 28.738 -0.198 0.000 1.039 123 Q HN 0.208 nan 8.270 nan 0.000 0.496 124 K N 0.211 120.212 120.400 -0.664 0.000 3.209 124 K HA -0.206 4.113 4.320 -0.001 0.000 0.289 124 K C -0.354 175.409 176.600 -1.394 0.000 1.191 124 K CA 0.626 56.120 56.287 -1.321 0.000 0.851 124 K CB -1.174 30.830 32.500 -0.827 0.000 1.242 124 K HN 0.249 nan 8.250 nan 0.000 0.480 125 R N 0.513 120.516 120.500 -0.828 0.000 3.235 125 R HA 0.088 4.428 4.340 -0.001 0.000 0.232 125 R C 0.713 176.854 176.300 -0.264 0.000 1.475 125 R CA -0.279 55.536 56.100 -0.475 0.000 1.405 125 R CB -0.202 29.941 30.300 -0.261 0.000 1.266 125 R HN 0.263 nan 8.270 nan 0.000 0.650 126 W N 0.764 122.060 121.300 -0.007 0.000 2.333 126 W HA -0.208 4.452 4.660 -0.000 0.000 0.316 126 W C 1.271 177.815 176.519 0.042 0.000 1.215 126 W CA 0.573 57.931 57.345 0.022 0.000 1.278 126 W CB -0.115 29.367 29.460 0.038 0.000 1.154 126 W HN 0.384 nan 8.180 nan 0.000 0.486 127 D N 0.263 120.811 120.400 0.246 0.000 2.149 127 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 127 D C 1.750 178.120 176.300 0.117 0.000 0.990 127 D CA 1.856 55.953 54.000 0.160 0.000 0.839 127 D CB -0.510 40.354 40.800 0.108 0.000 0.948 127 D HN 0.328 nan 8.370 nan 0.000 0.460 128 E N 0.909 121.154 120.200 0.075 0.000 2.031 128 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 128 E C 2.182 178.834 176.600 0.087 0.000 0.994 128 E CA 1.199 57.628 56.400 0.049 0.000 0.800 128 E CB -0.256 29.445 29.700 0.002 0.000 0.752 128 E HN 0.230 nan 8.360 nan 0.000 0.447 129 A N 1.596 124.479 122.820 0.104 0.000 1.948 129 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 129 A C 2.435 180.202 177.584 0.305 0.000 1.177 129 A CA 1.969 54.117 52.037 0.185 0.000 0.636 129 A CB -0.889 18.142 19.000 0.052 0.000 0.815 129 A HN 0.308 nan 8.150 nan 0.000 0.449 130 A N -0.896 122.075 122.820 0.251 0.000 1.969 130 A HA 0.058 4.377 4.320 -0.001 0.000 0.218 130 A C 2.217 179.878 177.584 0.128 0.000 1.169 130 A CA 1.646 53.820 52.037 0.228 0.000 0.635 130 A CB -0.737 18.393 19.000 0.217 0.000 0.810 130 A HN 0.373 nan 8.150 nan 0.000 0.445 131 V N 0.989 120.959 119.914 0.092 0.000 2.358 131 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 131 V C 2.485 178.587 176.094 0.013 0.000 1.047 131 V CA 2.034 64.350 62.300 0.026 0.000 1.035 131 V CB -0.837 31.000 31.823 0.024 0.000 0.658 131 V HN 0.761 nan 8.190 nan 0.000 0.452 132 N N 0.101 118.841 118.700 0.067 0.000 2.166 132 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 132 N C 1.907 177.438 175.510 0.035 0.000 1.019 132 N CA 1.266 54.350 53.050 0.056 0.000 0.856 132 N CB -0.052 38.513 38.487 0.129 0.000 0.993 132 N HN 0.317 nan 8.380 nan 0.000 0.426 133 L N 1.748 123.026 121.223 0.091 0.000 2.083 133 L HA -0.028 4.312 4.340 -0.001 0.000 0.209 133 L C 2.366 179.313 176.870 0.128 0.000 1.083 133 L CA 1.546 56.444 54.840 0.098 0.000 0.752 133 L CB -1.179 40.952 42.059 0.119 0.000 0.899 133 L HN 0.184 nan 8.230 nan 0.000 0.433 134 A N -1.293 121.483 122.820 -0.074 0.000 2.172 134 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 134 A C 1.503 178.896 177.584 -0.318 0.000 1.154 134 A CA 0.784 52.541 52.037 -0.467 0.000 0.701 134 A CB -0.539 17.980 19.000 -0.801 0.000 0.789 134 A HN 0.429 nan 8.150 nan 0.000 0.465 135 K N 0.808 121.132 120.400 -0.127 0.000 2.758 135 K HA 0.307 4.626 4.320 -0.001 0.000 0.250 135 K C -0.338 176.234 176.600 -0.047 0.000 1.268 135 K CA -0.014 56.227 56.287 -0.077 0.000 1.228 135 K CB 0.085 32.539 32.500 -0.076 0.000 1.715 135 K HN 0.233 nan 8.250 nan 0.000 0.334 136 S N -0.049 115.681 115.700 0.049 0.000 2.588 136 S HA 0.255 4.725 4.470 -0.001 0.000 0.275 136 S C 0.679 175.385 174.600 0.177 0.000 1.130 136 S CA -0.897 57.352 58.200 0.082 0.000 0.855 136 S CB 1.678 65.031 63.200 0.255 0.000 1.116 136 S HN 0.521 nan 8.310 nan 0.000 0.472 137 R N 1.065 121.656 120.500 0.152 0.000 2.096 137 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 137 R C 1.902 178.353 176.300 0.253 0.000 1.127 137 R CA 2.139 58.338 56.100 0.166 0.000 0.968 137 R CB -0.501 29.883 30.300 0.139 0.000 0.861 137 R HN 0.807 nan 8.270 nan 0.000 0.440 138 W N 0.690 122.081 121.300 0.151 0.000 2.302 138 W HA -0.336 4.324 4.660 0.000 0.000 0.320 138 W C 1.877 178.491 176.519 0.159 0.000 1.241 138 W CA 2.112 59.556 57.345 0.165 0.000 1.264 138 W CB -0.965 28.638 29.460 0.237 0.000 1.154 138 W HN 0.188 nan 8.180 nan 0.000 0.483 139 Y N 1.698 122.003 120.300 0.009 0.000 2.097 139 Y HA -0.325 4.224 4.550 -0.001 0.000 0.282 139 Y C 2.286 178.076 175.900 -0.183 0.000 1.152 139 Y CA 2.858 60.795 58.100 -0.272 0.000 1.136 139 Y CB -1.145 37.267 38.460 -0.079 0.000 0.975 139 Y HN 0.070 nan 8.280 nan 0.000 0.498 140 N N -0.528 118.229 118.700 0.095 0.000 2.149 140 N HA -0.223 4.516 4.740 -0.001 0.000 0.188 140 N C 1.719 177.172 175.510 -0.095 0.000 1.019 140 N CA 1.640 54.693 53.050 0.005 0.000 0.857 140 N CB -0.099 38.439 38.487 0.086 0.000 0.997 140 N HN 0.471 nan 8.380 nan 0.000 0.426 141 Q N -0.492 119.266 119.800 -0.071 0.000 2.062 141 Q HA 0.001 4.340 4.340 -0.001 0.000 0.196 141 Q C 0.722 176.632 176.000 -0.151 0.000 0.967 141 Q CA 1.263 57.021 55.803 -0.075 0.000 0.832 141 Q CB -0.268 28.470 28.738 -0.001 0.000 0.899 141 Q HN 0.439 nan 8.270 nan 0.000 0.442 142 T N -1.403 112.997 114.554 -0.256 0.000 3.401 142 T HA 0.306 4.655 4.350 -0.001 0.000 0.341 142 T C -2.340 172.076 174.700 -0.473 0.000 1.674 142 T CA -1.727 60.201 62.100 -0.285 0.000 1.600 142 T CB 1.222 69.974 68.868 -0.192 0.000 0.974 142 T HN -0.121 nan 8.240 nan 0.000 0.672 143 P HA -0.125 nan 4.420 nan 0.000 0.216 143 P C 1.342 178.338 177.300 -0.507 0.000 1.153 143 P CA 1.189 63.825 63.100 -0.774 0.000 0.858 143 P CB 0.177 31.471 31.700 -0.677 0.000 0.789 144 N N -0.439 118.075 118.700 -0.312 0.000 2.142 144 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 144 N C 1.983 177.388 175.510 -0.176 0.000 1.023 144 N CA 0.917 53.845 53.050 -0.204 0.000 0.852 144 N CB -0.680 37.721 38.487 -0.144 0.000 0.998 144 N HN 0.202 nan 8.380 nan 0.000 0.424 145 R N 1.040 121.438 120.500 -0.171 0.000 2.070 145 R HA -0.025 4.315 4.340 -0.001 0.000 0.233 145 R C 2.099 178.341 176.300 -0.096 0.000 1.137 145 R CA 1.490 57.543 56.100 -0.079 0.000 0.945 145 R CB -0.330 29.964 30.300 -0.010 0.000 0.845 145 R HN 0.129 nan 8.270 nan 0.000 0.430 146 A N 1.444 124.033 122.820 -0.385 0.000 1.903 146 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 146 A C 2.086 179.609 177.584 -0.103 0.000 1.191 146 A CA 2.013 53.646 52.037 -0.673 0.000 0.638 146 A CB -0.542 17.689 19.000 -1.281 0.000 0.823 146 A HN 0.426 nan 8.150 nan 0.000 0.451 147 K N -0.848 119.511 120.400 -0.068 0.000 2.063 147 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 147 K C 2.378 179.021 176.600 0.072 0.000 1.048 147 K CA 1.635 57.964 56.287 0.072 0.000 0.928 147 K CB -0.207 32.299 32.500 0.009 0.000 0.713 147 K HN 0.467 nan 8.250 nan 0.000 0.442 148 R N 0.314 120.811 120.500 -0.006 0.000 2.070 148 R HA -0.100 4.239 4.340 -0.001 0.000 0.233 148 R C 2.357 178.758 176.300 0.169 0.000 1.137 148 R CA 1.403 57.462 56.100 -0.068 0.000 0.945 148 R CB -0.621 29.442 30.300 -0.396 0.000 0.845 148 R HN 0.011 nan 8.270 nan 0.000 0.430 149 V N 1.758 121.860 119.914 0.314 0.000 2.332 149 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 149 V C 2.342 178.712 176.094 0.460 0.000 1.055 149 V CA 1.764 64.321 62.300 0.429 0.000 1.038 149 V CB -0.465 31.733 31.823 0.626 0.000 0.651 149 V HN 0.277 nan 8.190 nan 0.000 0.450 150 I N 0.066 120.925 120.570 0.480 0.000 2.194 150 I HA -0.284 3.885 4.170 -0.001 0.000 0.246 150 I C 2.505 178.816 176.117 0.324 0.000 1.093 150 I CA 1.997 63.566 61.300 0.449 0.000 1.355 150 I CB -0.622 37.581 38.000 0.339 0.000 1.046 150 I HN 0.327 nan 8.210 nan 0.000 0.413 151 T N -0.290 114.393 114.554 0.216 0.000 2.821 151 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 151 T C 1.875 176.629 174.700 0.090 0.000 1.046 151 T CA 1.851 64.030 62.100 0.132 0.000 1.139 151 T CB -0.274 68.643 68.868 0.081 0.000 0.871 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 T N 1.531 116.141 114.554 0.094 0.000 2.788 152 T HA -0.005 4.344 4.350 -0.001 0.000 0.268 152 T C 1.491 176.097 174.700 -0.157 0.000 1.044 152 T CA 0.954 63.013 62.100 -0.068 0.000 1.139 152 T CB -0.386 68.431 68.868 -0.085 0.000 0.867 152 T HN 0.288 nan 8.240 nan 0.000 0.454 153 F N 1.002 120.932 119.950 -0.032 0.000 2.187 153 F HA 0.204 4.730 4.527 -0.001 0.000 0.295 153 F C 2.617 178.323 175.800 -0.156 0.000 1.091 153 F CA 0.461 58.414 58.000 -0.079 0.000 1.308 153 F CB -0.289 38.811 39.000 0.166 0.000 1.030 153 F HN -0.082 nan 8.300 nan 0.000 0.487 154 R N -0.130 120.464 120.500 0.157 0.000 2.073 154 R HA -0.150 4.190 4.340 -0.001 0.000 0.234 154 R C 2.260 178.534 176.300 -0.043 0.000 1.134 154 R CA 2.159 58.331 56.100 0.121 0.000 0.952 154 R CB -0.528 29.859 30.300 0.145 0.000 0.850 154 R HN 0.430 nan 8.270 nan 0.000 0.433 155 T N -4.851 109.644 114.554 -0.098 0.000 3.021 155 T HA 0.160 4.509 4.350 -0.001 0.000 0.245 155 T C 1.371 175.914 174.700 -0.261 0.000 1.028 155 T CA 0.874 62.891 62.100 -0.137 0.000 1.139 155 T CB 0.586 69.415 68.868 -0.065 0.000 0.884 155 T HN 0.374 nan 8.240 nan 0.000 0.457 156 G N 1.405 109.997 108.800 -0.347 0.000 2.157 156 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.239 156 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.239 156 G C 0.257 174.939 174.900 -0.362 0.000 0.982 156 G CA 0.645 45.497 45.100 -0.413 0.000 0.650 156 G HN 1.286 nan 8.290 nan 0.000 0.527 157 T N -3.957 110.421 114.554 -0.294 0.000 2.907 157 T HA 0.591 4.941 4.350 -0.001 0.000 0.290 157 T C 0.306 174.894 174.700 -0.186 0.000 1.066 157 T CA -0.503 61.465 62.100 -0.220 0.000 1.012 157 T CB 1.558 70.391 68.868 -0.059 0.000 1.184 157 T HN 0.328 nan 8.240 nan 0.000 0.522 158 W N 0.246 121.559 121.300 0.020 0.000 3.325 158 W HA 0.252 4.912 4.660 -0.000 0.000 0.370 158 W C 0.958 177.551 176.519 0.124 0.000 1.169 158 W CA -0.617 56.779 57.345 0.086 0.000 1.874 158 W CB 0.194 29.679 29.460 0.041 0.000 1.076 158 W HN 0.748 nan 8.180 nan 0.000 0.684 159 D N 0.866 121.416 120.400 0.250 0.000 2.158 159 D HA -0.218 4.421 4.640 -0.001 0.000 0.197 159 D C 2.215 178.592 176.300 0.129 0.000 0.995 159 D CA 1.753 55.848 54.000 0.159 0.000 0.846 159 D CB -0.389 40.462 40.800 0.085 0.000 0.941 159 D HN 0.197 nan 8.370 nan 0.000 0.456 160 A N -0.717 122.173 122.820 0.117 0.000 2.119 160 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 160 A C 1.339 178.829 177.584 -0.157 0.000 1.153 160 A CA 0.681 52.695 52.037 -0.037 0.000 0.692 160 A CB -0.507 18.428 19.000 -0.109 0.000 0.799 160 A HN 0.266 nan 8.150 nan 0.000 0.458 161 Y N -0.186 120.191 120.300 0.128 0.000 2.458 161 Y HA 0.258 4.808 4.550 -0.001 0.000 0.256 161 Y C 0.880 176.812 175.900 0.052 0.000 1.159 161 Y CA 0.183 58.339 58.100 0.093 0.000 1.261 161 Y CB 0.284 38.817 38.460 0.122 0.000 1.119 161 Y HN 0.141 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.499 120.400 0.164 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.331 56.287 0.072 0.000 0.838 162 K CB 0.000 32.550 32.500 0.084 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543