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 1ssw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGAAAAGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.759 176.300 -0.902 0.000 1.140 1 M CA 0.000 54.801 55.300 -0.832 0.000 0.988 1 M CB 0.000 31.774 32.600 -1.377 0.000 1.302 2 N N 2.544 120.804 118.700 -0.734 0.000 3.039 2 N HA 0.509 5.249 4.740 0.001 0.000 0.257 2 N C -0.053 175.289 175.510 -0.279 0.000 1.497 2 N CA -0.718 52.119 53.050 -0.355 0.000 0.861 2 N CB 0.257 38.705 38.487 -0.065 0.000 1.479 2 N HN 0.556 nan 8.380 nan 0.000 0.547 3 I N -0.404 120.128 120.570 -0.064 0.000 2.264 3 I HA -0.002 4.168 4.170 0.001 0.000 0.248 3 I C 1.090 177.059 176.117 -0.247 0.000 1.111 3 I CA 1.436 62.643 61.300 -0.155 0.000 1.382 3 I CB -0.494 37.376 38.000 -0.217 0.000 1.060 3 I HN 0.591 nan 8.210 nan 0.000 0.418 4 F N 0.881 120.753 119.950 -0.129 0.000 2.146 4 F HA -0.137 4.390 4.527 0.001 0.000 0.298 4 F C 2.512 178.347 175.800 0.059 0.000 1.096 4 F CA 1.719 59.688 58.000 -0.051 0.000 1.275 4 F CB -0.725 38.216 39.000 -0.098 0.000 1.008 4 F HN 0.096 nan 8.300 nan 0.000 0.480 5 E N -0.094 120.163 120.200 0.095 0.000 2.106 5 E HA -0.246 4.104 4.350 0.001 0.000 0.192 5 E C 2.204 178.737 176.600 -0.112 0.000 0.984 5 E CA 1.230 57.614 56.400 -0.028 0.000 0.806 5 E CB -0.244 29.366 29.700 -0.150 0.000 0.750 5 E HN 0.416 nan 8.360 nan 0.000 0.458 6 M N 0.620 120.069 119.600 -0.251 0.000 2.067 6 M HA -0.190 4.291 4.480 0.001 0.000 0.260 6 M C 2.052 178.254 176.300 -0.163 0.000 1.069 6 M CA 1.580 56.651 55.300 -0.382 0.000 1.117 6 M CB -0.009 32.296 32.600 -0.492 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.133 121.023 121.223 -0.112 0.000 2.141 7 L HA -0.173 4.168 4.340 0.001 0.000 0.209 7 L C 2.646 179.458 176.870 -0.096 0.000 1.094 7 L CA 0.763 55.532 54.840 -0.118 0.000 0.763 7 L CB -0.608 41.308 42.059 -0.238 0.000 0.908 7 L HN 0.330 nan 8.230 nan 0.000 0.437 8 R N 0.903 121.386 120.500 -0.028 0.000 2.120 8 R HA -0.127 4.214 4.340 0.001 0.000 0.234 8 R C 1.918 178.178 176.300 -0.066 0.000 1.123 8 R CA 1.663 57.691 56.100 -0.120 0.000 0.975 8 R CB -0.592 29.701 30.300 -0.011 0.000 0.866 8 R HN 0.315 nan 8.270 nan 0.000 0.446 9 I N 0.157 120.727 120.570 -0.000 0.000 2.286 9 I HA -0.192 3.978 4.170 0.001 0.000 0.245 9 I C 1.277 177.434 176.117 0.067 0.000 1.104 9 I CA 1.379 62.712 61.300 0.054 0.000 1.397 9 I CB -0.227 37.870 38.000 0.162 0.000 1.072 9 I HN 0.124 nan 8.210 nan 0.000 0.417 10 D N 0.420 120.880 120.400 0.100 0.000 2.234 10 D HA -0.110 4.530 4.640 0.001 0.000 0.205 10 D C 1.991 178.325 176.300 0.056 0.000 0.962 10 D CA 0.964 55.026 54.000 0.103 0.000 0.855 10 D CB -0.012 40.885 40.800 0.161 0.000 0.951 10 D HN 0.326 nan 8.370 nan 0.000 0.500 11 E N 0.169 120.373 120.200 0.008 0.000 2.364 11 E HA 0.210 4.560 4.350 0.001 0.000 0.196 11 E C 1.361 177.945 176.600 -0.028 0.000 0.990 11 E CA 0.416 56.830 56.400 0.024 0.000 0.886 11 E CB 0.624 30.335 29.700 0.018 0.000 0.866 11 E HN 0.180 nan 8.360 nan 0.000 0.493 12 G N 1.600 110.356 108.800 -0.073 0.000 2.796 12 G HA2 -0.220 3.740 3.960 0.001 0.000 0.226 12 G HA3 -0.220 3.740 3.960 0.001 0.000 0.226 12 G C -0.908 173.918 174.900 -0.124 0.000 1.381 12 G CA -0.106 44.935 45.100 -0.099 0.000 0.867 12 G HN 0.194 nan 8.290 nan 0.000 0.552 13 L N -0.004 121.146 121.223 -0.122 0.000 2.441 13 L HA 0.831 5.171 4.340 0.001 0.000 0.270 13 L C -0.097 176.714 176.870 -0.098 0.000 0.973 13 L CA -0.691 54.090 54.840 -0.098 0.000 0.842 13 L CB 1.596 43.606 42.059 -0.081 0.000 1.239 13 L HN 0.752 nan 8.230 nan 0.000 0.406 14 R N 5.877 126.338 120.500 -0.064 0.000 2.513 14 R HA 0.470 4.810 4.340 0.001 0.000 0.301 14 R C -0.351 175.991 176.300 0.070 0.000 0.968 14 R CA -0.684 55.386 56.100 -0.050 0.000 0.872 14 R CB 1.864 32.036 30.300 -0.213 0.000 1.177 14 R HN 0.724 nan 8.270 nan 0.000 0.444 15 L N 2.014 123.264 121.223 0.046 0.000 2.688 15 L HA 0.253 4.594 4.340 0.001 0.000 0.234 15 L C 0.442 177.357 176.870 0.074 0.000 1.192 15 L CA 0.361 55.236 54.840 0.058 0.000 0.984 15 L CB -0.275 41.802 42.059 0.030 0.000 1.232 15 L HN 0.397 nan 8.230 nan 0.000 0.465 16 K N 0.388 120.858 120.400 0.116 0.000 2.532 16 K HA 0.460 4.781 4.320 0.001 0.000 0.265 16 K C -0.586 176.127 176.600 0.187 0.000 0.948 16 K CA -0.785 55.572 56.287 0.116 0.000 0.842 16 K CB 2.316 34.868 32.500 0.088 0.000 1.392 16 K HN -0.121 nan 8.250 nan 0.000 0.436 17 I N 4.063 124.703 120.570 0.116 0.000 2.752 17 I HA 0.046 4.216 4.170 0.001 0.000 0.287 17 I C -0.375 175.827 176.117 0.141 0.000 1.188 17 I CA 0.319 61.660 61.300 0.069 0.000 1.427 17 I CB -0.018 37.989 38.000 0.012 0.000 1.365 17 I HN 0.574 nan 8.210 nan 0.000 0.585 18 Y N 3.466 123.780 120.300 0.024 0.000 2.625 18 Y HA 0.564 5.115 4.550 0.001 0.000 0.338 18 Y C -1.259 174.652 175.900 0.019 0.000 1.123 18 Y CA -1.596 56.516 58.100 0.019 0.000 1.046 18 Y CB 0.844 39.315 38.460 0.019 0.000 1.299 18 Y HN 0.277 nan 8.280 nan 0.000 0.464 19 K N 2.879 123.368 120.400 0.150 0.000 2.234 19 K HA 0.177 4.497 4.320 0.001 0.000 0.282 19 K C -0.638 176.078 176.600 0.193 0.000 1.039 19 K CA -0.676 55.648 56.287 0.061 0.000 0.928 19 K CB 0.790 33.330 32.500 0.067 0.000 1.039 19 K HN 0.830 nan 8.250 nan 0.000 0.470 20 D N 1.022 121.471 120.400 0.081 0.000 2.440 20 D HA -0.071 4.569 4.640 0.001 0.000 0.269 20 D C 1.213 177.597 176.300 0.141 0.000 1.249 20 D CA -0.208 53.908 54.000 0.194 0.000 1.055 20 D CB 0.009 40.876 40.800 0.111 0.000 1.104 20 D HN 0.574 nan 8.370 nan 0.000 0.561 21 T N -2.525 112.109 114.554 0.133 0.000 2.737 21 T HA -0.220 4.130 4.350 0.001 0.000 0.269 21 T C 1.026 175.770 174.700 0.074 0.000 1.040 21 T CA 1.386 63.542 62.100 0.093 0.000 1.142 21 T CB -0.466 68.456 68.868 0.090 0.000 0.861 21 T HN 0.550 nan 8.240 nan 0.000 0.456 22 E N 0.655 120.898 120.200 0.072 0.000 2.411 22 E HA 0.427 4.777 4.350 0.001 0.000 0.204 22 E C 1.329 177.951 176.600 0.037 0.000 1.059 22 E CA -0.001 56.432 56.400 0.055 0.000 1.112 22 E CB -0.120 29.617 29.700 0.062 0.000 1.168 22 E HN 0.664 nan 8.360 nan 0.000 0.445 23 G N 1.252 110.074 108.800 0.036 0.000 2.328 23 G HA2 -0.413 3.547 3.960 0.001 0.000 0.256 23 G HA3 -0.413 3.547 3.960 0.001 0.000 0.256 23 G C 0.660 175.560 174.900 -0.001 0.000 1.014 23 G CA 0.163 45.276 45.100 0.021 0.000 0.620 23 G HN 0.560 nan 8.290 nan 0.000 0.530 24 A N 0.457 123.270 122.820 -0.012 0.000 2.466 24 A HA 0.695 5.015 4.320 0.001 0.000 0.238 24 A C 0.953 178.484 177.584 -0.089 0.000 1.074 24 A CA 1.141 53.151 52.037 -0.045 0.000 0.774 24 A CB 0.296 19.266 19.000 -0.051 0.000 1.015 24 A HN 2.131 nan 8.150 nan 0.000 0.498 25 A N 0.636 123.392 122.820 -0.107 0.000 2.366 25 A HA 0.639 4.960 4.320 0.001 0.000 0.272 25 A C 0.437 177.872 177.584 -0.248 0.000 1.135 25 A CA 0.391 52.333 52.037 -0.157 0.000 0.804 25 A CB -0.067 18.874 19.000 -0.099 0.000 1.064 25 A HN 2.268 nan 8.150 nan 0.000 0.499 26 A N 1.254 123.797 122.820 -0.462 0.000 2.564 26 A HA 1.014 5.334 4.320 0.001 0.000 0.288 26 A C -0.319 176.894 177.584 -0.618 0.000 1.164 26 A CA -0.118 51.590 52.037 -0.549 0.000 0.712 26 A CB 1.330 19.930 19.000 -0.666 0.000 1.303 26 A HN 2.565 nan 8.150 nan 0.000 0.418 27 A N -1.405 121.277 122.820 -0.231 0.000 2.610 27 A HA 0.877 5.198 4.320 0.001 0.000 0.291 27 A C 0.633 178.380 177.584 0.272 0.000 1.086 27 A CA 0.439 52.530 52.037 0.090 0.000 0.677 27 A CB 0.336 19.385 19.000 0.082 0.000 1.278 27 A HN 2.859 nan 8.150 nan 0.000 0.414 28 G N -0.275 108.695 108.800 0.282 0.000 2.561 28 G HA2 -0.187 3.774 3.960 0.001 0.000 0.289 28 G HA3 -0.187 3.774 3.960 0.001 0.000 0.289 28 G C 0.095 175.097 174.900 0.171 0.000 1.169 28 G CA 0.456 45.668 45.100 0.186 0.000 0.980 28 G HN 1.502 nan 8.290 nan 0.000 0.550 29 I N 2.673 123.302 120.570 0.097 0.000 2.417 29 I HA 0.468 4.638 4.170 0.001 0.000 0.283 29 I C 1.426 177.661 176.117 0.196 0.000 1.121 29 I CA 0.715 61.989 61.300 -0.043 0.000 1.211 29 I CB 0.196 37.855 38.000 -0.569 0.000 1.492 29 I HN 1.756 nan 8.210 nan 0.000 0.522 30 G N 2.941 111.926 108.800 0.308 0.000 2.179 30 G HA2 -0.351 3.610 3.960 0.001 0.000 0.257 30 G HA3 -0.351 3.610 3.960 0.001 0.000 0.257 30 G C 0.233 175.275 174.900 0.236 0.000 1.010 30 G CA 0.099 45.420 45.100 0.369 0.000 0.736 30 G HN 0.749 nan 8.290 nan 0.000 0.513 31 H N -0.181 118.970 119.070 0.135 0.000 3.089 31 H HA 0.484 5.040 4.556 0.000 0.000 0.262 31 H C 0.710 176.007 175.328 -0.051 0.000 1.160 31 H CA -0.786 55.280 56.048 0.029 0.000 1.482 31 H CB 0.244 30.044 29.762 0.063 0.000 1.511 31 H HN 0.313 nan 8.280 nan 0.000 0.483 32 L N 5.939 126.858 121.223 -0.507 0.000 2.534 32 L HA 0.026 4.366 4.340 0.001 0.000 0.271 32 L C -0.105 176.518 176.870 -0.412 0.000 1.178 32 L CA 0.590 55.203 54.840 -0.379 0.000 0.907 32 L CB 0.050 41.934 42.059 -0.292 0.000 1.164 32 L HN 0.857 nan 8.230 nan 0.000 0.482 33 L N 3.020 124.114 121.223 -0.215 0.000 2.262 33 L HA 0.254 4.595 4.340 0.001 0.000 0.197 33 L C 0.751 177.568 176.870 -0.088 0.000 1.073 33 L CA 0.725 55.502 54.840 -0.106 0.000 0.800 33 L CB 0.012 42.041 42.059 -0.049 0.000 0.987 33 L HN 0.768 nan 8.230 nan 0.000 0.470 34 T N -2.105 112.395 114.554 -0.089 0.000 2.977 34 T HA 0.176 4.526 4.350 0.001 0.000 0.345 34 T C -0.179 174.485 174.700 -0.060 0.000 1.562 34 T CA -0.623 61.439 62.100 -0.064 0.000 1.090 34 T CB 1.902 70.745 68.868 -0.041 0.000 1.383 34 T HN -0.063 nan 8.240 nan 0.000 0.484 35 K N 1.266 121.638 120.400 -0.046 0.000 2.243 35 K HA 0.198 4.518 4.320 0.001 0.000 0.201 35 K C 1.017 177.602 176.600 -0.025 0.000 1.051 35 K CA 0.309 56.576 56.287 -0.034 0.000 0.970 35 K CB 0.028 32.513 32.500 -0.025 0.000 0.755 35 K HN 0.543 nan 8.250 nan 0.000 0.465 36 S N 1.403 117.088 115.700 -0.024 0.000 2.561 36 S HA -0.005 4.465 4.470 0.001 0.000 0.294 36 S C -1.565 173.026 174.600 -0.016 0.000 1.294 36 S CA -1.053 57.137 58.200 -0.017 0.000 1.055 36 S CB 0.608 63.798 63.200 -0.015 0.000 0.819 36 S HN 0.123 nan 8.310 nan 0.000 0.503 37 P HA 0.103 nan 4.420 nan 0.000 0.249 37 P C -0.359 176.937 177.300 -0.006 0.000 1.229 37 P CA -0.057 63.039 63.100 -0.007 0.000 0.788 37 P CB -0.023 31.676 31.700 -0.002 0.000 1.072 38 S N 1.645 117.341 115.700 -0.007 0.000 2.505 38 S HA 0.107 4.577 4.470 0.001 0.000 0.276 38 S C 1.243 175.840 174.600 -0.006 0.000 1.274 38 S CA -0.523 57.674 58.200 -0.005 0.000 1.053 38 S CB 0.702 63.899 63.200 -0.004 0.000 0.919 38 S HN 0.011 nan 8.310 nan 0.000 0.490 39 L N 3.379 124.600 121.223 -0.002 0.000 2.217 39 L HA 0.000 4.340 4.340 0.001 0.000 0.211 39 L C 1.398 178.268 176.870 -0.000 0.000 1.107 39 L CA 1.575 56.414 54.840 -0.002 0.000 0.783 39 L CB -0.892 41.170 42.059 0.004 0.000 0.919 39 L HN 0.562 nan 8.230 nan 0.000 0.442 40 N N 0.208 118.909 118.700 0.000 0.000 2.216 40 N HA -0.040 4.701 4.740 0.001 0.000 0.183 40 N C 1.891 177.401 175.510 -0.000 0.000 1.017 40 N CA 1.429 54.480 53.050 0.001 0.000 0.861 40 N CB -0.003 38.486 38.487 0.002 0.000 0.986 40 N HN 0.381 nan 8.380 nan 0.000 0.428 41 A N 0.327 123.145 122.820 -0.003 0.000 1.930 41 A HA 0.052 4.373 4.320 0.001 0.000 0.217 41 A C 2.224 179.805 177.584 -0.006 0.000 1.175 41 A CA 1.746 53.780 52.037 -0.004 0.000 0.627 41 A CB -0.924 18.071 19.000 -0.007 0.000 0.815 41 A HN 0.326 nan 8.150 nan 0.000 0.443 42 A N -0.270 122.544 122.820 -0.010 0.000 1.898 42 A HA -0.113 4.207 4.320 0.001 0.000 0.216 42 A C 2.077 179.660 177.584 -0.002 0.000 1.181 42 A CA 2.144 54.173 52.037 -0.014 0.000 0.620 42 A CB -0.394 18.590 19.000 -0.026 0.000 0.819 42 A HN 0.449 nan 8.150 nan 0.000 0.442 43 K N -0.027 120.374 120.400 0.002 0.000 2.057 43 K HA -0.100 4.220 4.320 0.001 0.000 0.207 43 K C 2.322 178.928 176.600 0.009 0.000 1.049 43 K CA 1.598 57.890 56.287 0.008 0.000 0.931 43 K CB -0.351 32.153 32.500 0.007 0.000 0.714 43 K HN 0.389 nan 8.250 nan 0.000 0.440 44 S N 0.082 115.786 115.700 0.007 0.000 2.382 44 S HA -0.118 4.353 4.470 0.001 0.000 0.228 44 S C 1.645 176.252 174.600 0.012 0.000 1.027 44 S CA 1.126 59.331 58.200 0.008 0.000 0.991 44 S CB -0.281 62.922 63.200 0.005 0.000 0.823 44 S HN 0.303 nan 8.310 nan 0.000 0.469 45 E N 0.780 120.988 120.200 0.014 0.000 2.106 45 E HA -0.058 4.293 4.350 0.001 0.000 0.192 45 E C 2.041 178.664 176.600 0.038 0.000 0.984 45 E CA 0.635 57.050 56.400 0.025 0.000 0.806 45 E CB -0.555 29.158 29.700 0.022 0.000 0.750 45 E HN 0.455 nan 8.360 nan 0.000 0.458 46 L N 1.856 123.099 121.223 0.033 0.000 2.056 46 L HA -0.150 4.191 4.340 0.001 0.000 0.207 46 L C 1.535 178.416 176.870 0.018 0.000 1.078 46 L CA 1.809 56.670 54.840 0.035 0.000 0.749 46 L CB -0.434 41.643 42.059 0.030 0.000 0.901 46 L HN -0.083 nan 8.230 nan 0.000 0.433 47 D N -0.321 120.088 120.400 0.015 0.000 2.117 47 D HA -0.247 4.393 4.640 0.001 0.000 0.197 47 D C 2.094 178.399 176.300 0.008 0.000 0.987 47 D CA 1.494 55.500 54.000 0.009 0.000 0.829 47 D CB -0.077 40.728 40.800 0.009 0.000 0.961 47 D HN 0.401 nan 8.370 nan 0.000 0.460 48 K N 0.840 121.247 120.400 0.011 0.000 2.057 48 K HA -0.096 4.224 4.320 0.001 0.000 0.207 48 K C 1.987 178.592 176.600 0.008 0.000 1.049 48 K CA 1.411 57.705 56.287 0.011 0.000 0.931 48 K CB -0.046 32.464 32.500 0.016 0.000 0.714 48 K HN 0.024 nan 8.250 nan 0.000 0.440 49 A N 0.900 123.725 122.820 0.010 0.000 1.930 49 A HA -0.063 4.257 4.320 0.001 0.000 0.217 49 A C 1.952 179.515 177.584 -0.036 0.000 1.175 49 A CA 1.145 53.173 52.037 -0.014 0.000 0.627 49 A CB -0.287 18.696 19.000 -0.028 0.000 0.815 49 A HN 0.321 nan 8.150 nan 0.000 0.443 50 I N -1.404 119.152 120.570 -0.023 0.000 2.852 50 I HA 0.116 4.287 4.170 0.001 0.000 0.264 50 I C 1.692 177.804 176.117 -0.009 0.000 1.179 50 I CA 1.305 62.593 61.300 -0.019 0.000 1.480 50 I CB -1.469 36.525 38.000 -0.011 0.000 1.111 50 I HN 0.510 nan 8.210 nan 0.000 0.441 51 G N 3.107 111.905 108.800 -0.004 0.000 2.204 51 G HA2 -0.249 3.711 3.960 0.001 0.000 0.244 51 G HA3 -0.249 3.711 3.960 0.001 0.000 0.244 51 G C 0.292 175.192 174.900 0.001 0.000 1.062 51 G CA 0.475 45.575 45.100 -0.001 0.000 0.798 51 G HN 0.653 nan 8.290 nan 0.000 0.496 52 R N -2.255 118.247 120.500 0.002 0.000 2.774 52 R HA 0.406 4.747 4.340 0.001 0.000 0.279 52 R C -1.164 175.139 176.300 0.005 0.000 1.022 52 R CA -0.785 55.317 56.100 0.003 0.000 0.855 52 R CB 0.041 30.343 30.300 0.003 0.000 1.279 52 R HN 0.078 nan 8.270 nan 0.000 0.485 53 N N 0.523 119.226 118.700 0.005 0.000 2.448 53 N HA 0.053 4.794 4.740 0.001 0.000 0.250 53 N C 0.822 176.337 175.510 0.008 0.000 1.136 53 N CA 0.252 53.306 53.050 0.007 0.000 0.953 53 N CB 1.268 39.759 38.487 0.006 0.000 1.251 53 N HN 0.653 nan 8.380 nan 0.000 0.502 54 T N 0.631 115.190 114.554 0.010 0.000 2.978 54 T HA -0.041 4.309 4.350 0.001 0.000 0.262 54 T C 1.009 175.717 174.700 0.014 0.000 1.063 54 T CA 0.467 62.574 62.100 0.012 0.000 1.140 54 T CB -0.174 68.703 68.868 0.015 0.000 0.886 54 T HN 0.579 nan 8.240 nan 0.000 0.470 55 N N 0.748 119.456 118.700 0.013 0.000 2.776 55 N HA -0.161 4.580 4.740 0.001 0.000 0.249 55 N C 0.963 176.484 175.510 0.018 0.000 1.111 55 N CA 1.493 54.551 53.050 0.013 0.000 0.711 55 N CB -1.570 36.924 38.487 0.012 0.000 1.065 55 N HN 1.192 nan 8.380 nan 0.000 0.556 56 G N -3.094 105.718 108.800 0.020 0.000 2.179 56 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 56 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 56 G C -0.035 174.886 174.900 0.035 0.000 0.977 56 G CA 0.419 45.535 45.100 0.027 0.000 0.641 56 G HN 0.904 nan 8.290 nan 0.000 0.533 57 V N 2.174 122.105 119.914 0.030 0.000 2.555 57 V HA 0.794 4.914 4.120 0.001 0.000 0.302 57 V C 0.511 176.623 176.094 0.029 0.000 1.038 57 V CA -0.370 61.950 62.300 0.033 0.000 0.887 57 V CB 1.774 33.613 31.823 0.026 0.000 0.991 57 V HN 0.728 nan 8.190 nan 0.000 0.434 58 I N 0.944 121.534 120.570 0.034 0.000 3.002 58 I HA 0.861 5.031 4.170 0.001 0.000 0.310 58 I C 0.208 176.341 176.117 0.026 0.000 1.087 58 I CA -0.587 60.730 61.300 0.028 0.000 1.017 58 I CB 2.541 40.560 38.000 0.032 0.000 1.226 58 I HN 0.652 nan 8.210 nan 0.000 0.443 59 T N -0.608 113.958 114.554 0.021 0.000 2.881 59 T HA 0.290 4.640 4.350 0.001 0.000 0.278 59 T C 0.796 175.509 174.700 0.022 0.000 0.982 59 T CA -0.445 61.666 62.100 0.018 0.000 0.989 59 T CB 1.725 70.601 68.868 0.013 0.000 1.058 59 T HN 0.924 nan 8.240 nan 0.000 0.529 60 K N 0.259 120.670 120.400 0.018 0.000 2.097 60 K HA -0.165 4.155 4.320 0.001 0.000 0.206 60 K C 1.421 178.039 176.600 0.029 0.000 1.049 60 K CA 1.982 58.281 56.287 0.021 0.000 0.933 60 K CB -0.465 32.043 32.500 0.012 0.000 0.717 60 K HN 0.692 nan 8.250 nan 0.000 0.442 61 D N 0.563 120.977 120.400 0.023 0.000 2.117 61 D HA -0.151 4.489 4.640 0.001 0.000 0.197 61 D C 1.586 177.906 176.300 0.033 0.000 0.987 61 D CA 1.453 55.467 54.000 0.024 0.000 0.829 61 D CB 0.065 40.874 40.800 0.014 0.000 0.961 61 D HN 0.390 nan 8.370 nan 0.000 0.460 62 E N 0.417 120.634 120.200 0.027 0.000 2.106 62 E HA -0.085 4.266 4.350 0.001 0.000 0.192 62 E C 2.164 178.787 176.600 0.039 0.000 0.984 62 E CA 0.833 57.247 56.400 0.024 0.000 0.806 62 E CB -0.099 29.609 29.700 0.014 0.000 0.750 62 E HN 0.253 nan 8.360 nan 0.000 0.458 63 A N 1.793 124.644 122.820 0.052 0.000 1.902 63 A HA -0.250 4.070 4.320 0.001 0.000 0.217 63 A C 1.954 179.621 177.584 0.137 0.000 1.181 63 A CA 1.508 53.590 52.037 0.075 0.000 0.623 63 A CB -0.412 18.622 19.000 0.057 0.000 0.818 63 A HN 0.165 nan 8.150 nan 0.000 0.443 64 E N -0.560 119.722 120.200 0.138 0.000 2.106 64 E HA -0.196 4.154 4.350 0.001 0.000 0.192 64 E C 2.063 178.789 176.600 0.211 0.000 0.984 64 E CA 1.268 57.803 56.400 0.224 0.000 0.806 64 E CB -0.138 29.649 29.700 0.145 0.000 0.750 64 E HN 0.696 nan 8.360 nan 0.000 0.458 65 K N 1.275 121.746 120.400 0.117 0.000 2.026 65 K HA -0.122 4.199 4.320 0.001 0.000 0.208 65 K C 2.171 178.830 176.600 0.098 0.000 1.048 65 K CA 0.820 57.155 56.287 0.081 0.000 0.929 65 K CB -0.038 32.484 32.500 0.036 0.000 0.713 65 K HN 0.051 nan 8.250 nan 0.000 0.439 66 L N 0.288 121.559 121.223 0.079 0.000 2.083 66 L HA -0.173 4.167 4.340 0.001 0.000 0.209 66 L C 2.363 179.375 176.870 0.237 0.000 1.083 66 L CA 1.332 56.190 54.840 0.031 0.000 0.752 66 L CB -0.394 41.583 42.059 -0.137 0.000 0.899 66 L HN 0.290 nan 8.230 nan 0.000 0.433 67 F N 0.914 120.951 119.950 0.146 0.000 2.102 67 F HA -0.281 4.246 4.527 0.001 0.000 0.298 67 F C 2.239 178.222 175.800 0.305 0.000 1.105 67 F CA 1.764 59.921 58.000 0.262 0.000 1.239 67 F CB -0.063 39.081 39.000 0.241 0.000 0.991 67 F HN 0.156 nan 8.300 nan 0.000 0.474 68 N N -0.177 118.652 118.700 0.215 0.000 2.104 68 N HA -0.247 4.493 4.740 0.001 0.000 0.190 68 N C 1.675 177.258 175.510 0.122 0.000 1.024 68 N CA 1.568 54.710 53.050 0.153 0.000 0.853 68 N CB -0.192 38.348 38.487 0.088 0.000 1.008 68 N HN 0.462 nan 8.380 nan 0.000 0.424 69 Q N 0.394 120.264 119.800 0.117 0.000 2.084 69 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 69 Q C 1.087 177.150 176.000 0.104 0.000 0.978 69 Q CA 1.090 56.946 55.803 0.089 0.000 0.844 69 Q CB 0.080 28.858 28.738 0.065 0.000 0.898 69 Q HN 0.384 nan 8.270 nan 0.000 0.426 70 D N -0.155 120.350 120.400 0.175 0.000 2.144 70 D HA -0.106 4.534 4.640 0.001 0.000 0.200 70 D C 1.962 178.376 176.300 0.190 0.000 0.978 70 D CA 0.817 54.927 54.000 0.183 0.000 0.833 70 D CB -0.064 40.911 40.800 0.292 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.470 71 V N 1.274 121.274 119.914 0.145 0.000 2.307 71 V HA -0.191 3.929 4.120 0.001 0.000 0.245 71 V C 2.233 178.307 176.094 -0.033 0.000 1.045 71 V CA 1.621 63.899 62.300 -0.037 0.000 1.024 71 V CB -0.356 31.121 31.823 -0.577 0.000 0.651 71 V HN 0.203 nan 8.190 nan 0.000 0.449 72 D N 0.270 120.670 120.400 0.001 0.000 2.104 72 D HA -0.201 4.440 4.640 0.001 0.000 0.194 72 D C 2.141 178.442 176.300 0.002 0.000 0.994 72 D CA 1.782 55.790 54.000 0.013 0.000 0.830 72 D CB 0.194 41.018 40.800 0.040 0.000 0.959 72 D HN 0.413 nan 8.370 nan 0.000 0.452 73 A N 0.856 123.685 122.820 0.016 0.000 1.969 73 A HA 0.005 4.326 4.320 0.001 0.000 0.218 73 A C 2.346 179.921 177.584 -0.016 0.000 1.169 73 A CA 1.942 53.979 52.037 -0.001 0.000 0.635 73 A CB -0.544 18.459 19.000 0.005 0.000 0.810 73 A HN 0.342 nan 8.150 nan 0.000 0.445 74 A N -0.436 122.387 122.820 0.005 0.000 1.873 74 A HA 0.022 4.342 4.320 0.001 0.000 0.215 74 A C 2.227 179.784 177.584 -0.044 0.000 1.186 74 A CA 1.722 53.764 52.037 0.008 0.000 0.616 74 A CB -0.989 18.075 19.000 0.106 0.000 0.823 74 A HN 0.358 nan 8.150 nan 0.000 0.442 75 V N 0.194 120.071 119.914 -0.062 0.000 2.233 75 V HA -0.303 3.817 4.120 0.001 0.000 0.247 75 V C 2.638 178.633 176.094 -0.164 0.000 1.050 75 V CA 2.372 64.588 62.300 -0.141 0.000 1.010 75 V CB -0.877 30.886 31.823 -0.100 0.000 0.637 75 V HN 0.521 nan 8.190 nan 0.000 0.444 76 R N 0.037 120.480 120.500 -0.096 0.000 2.127 76 R HA -0.124 4.216 4.340 0.001 0.000 0.238 76 R C 2.424 178.674 176.300 -0.083 0.000 1.134 76 R CA 1.354 57.404 56.100 -0.082 0.000 0.975 76 R CB -0.789 29.484 30.300 -0.045 0.000 0.865 76 R HN 0.631 nan 8.270 nan 0.000 0.447 77 G N 1.127 109.883 108.800 -0.074 0.000 2.418 77 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 77 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 77 G C 1.439 176.291 174.900 -0.080 0.000 1.158 77 G CA 0.474 45.536 45.100 -0.062 0.000 0.771 77 G HN 0.162 nan 8.290 nan 0.000 0.545 78 I N 0.407 120.903 120.570 -0.124 0.000 2.179 78 I HA -0.119 4.051 4.170 0.001 0.000 0.242 78 I C 2.614 178.631 176.117 -0.167 0.000 1.088 78 I CA 0.785 61.991 61.300 -0.157 0.000 1.357 78 I CB -0.172 37.653 38.000 -0.292 0.000 1.051 78 I HN 0.110 nan 8.210 nan 0.000 0.409 79 L N 0.079 121.175 121.223 -0.212 0.000 2.275 79 L HA -0.136 4.204 4.340 0.001 0.000 0.215 79 L C 2.273 179.098 176.870 -0.075 0.000 1.119 79 L CA 1.050 55.798 54.840 -0.152 0.000 0.790 79 L CB -0.464 41.502 42.059 -0.155 0.000 0.919 79 L HN 0.221 nan 8.230 nan 0.000 0.443 80 R N -0.756 119.706 120.500 -0.064 0.000 2.334 80 R HA 0.079 4.420 4.340 0.001 0.000 0.216 80 R C 0.566 176.849 176.300 -0.028 0.000 0.905 80 R CA -0.163 55.915 56.100 -0.038 0.000 1.064 80 R CB 0.064 30.344 30.300 -0.033 0.000 1.046 80 R HN 0.206 nan 8.270 nan 0.000 0.508 81 N N 0.843 119.523 118.700 -0.032 0.000 2.419 81 N HA 0.100 4.841 4.740 0.001 0.000 0.264 81 N C 0.529 176.035 175.510 -0.006 0.000 1.031 81 N CA 0.071 53.111 53.050 -0.018 0.000 0.951 81 N CB 1.719 40.195 38.487 -0.018 0.000 1.101 81 N HN 0.023 nan 8.380 nan 0.000 0.488 82 A N 4.641 127.460 122.820 -0.001 0.000 1.940 82 A HA -0.160 4.160 4.320 0.001 0.000 0.219 82 A C 1.932 179.523 177.584 0.011 0.000 1.176 82 A CA 1.537 53.577 52.037 0.005 0.000 0.631 82 A CB -0.075 18.927 19.000 0.003 0.000 0.814 82 A HN 0.751 nan 8.150 nan 0.000 0.446 83 K N -0.718 119.690 120.400 0.012 0.000 2.186 83 K HA 0.218 4.538 4.320 0.001 0.000 0.202 83 K C 1.652 178.270 176.600 0.029 0.000 1.052 83 K CA 0.707 57.005 56.287 0.019 0.000 0.965 83 K CB -0.104 32.408 32.500 0.020 0.000 0.746 83 K HN 0.473 nan 8.250 nan 0.000 0.457 84 L N 0.252 121.491 121.223 0.027 0.000 2.202 84 L HA 0.041 4.382 4.340 0.001 0.000 0.205 84 L C 2.349 179.262 176.870 0.071 0.000 1.083 84 L CA 0.606 55.473 54.840 0.044 0.000 0.790 84 L CB -0.242 41.831 42.059 0.022 0.000 0.942 84 L HN 0.056 nan 8.230 nan 0.000 0.452 85 K N 0.889 121.314 120.400 0.041 0.000 2.044 85 K HA -0.189 4.132 4.320 0.001 0.000 0.210 85 K C -0.530 176.137 176.600 0.113 0.000 1.049 85 K CA 1.763 58.086 56.287 0.061 0.000 0.927 85 K CB -0.754 31.759 32.500 0.022 0.000 0.713 85 K HN 0.135 nan 8.250 nan 0.000 0.443 86 P HA -0.144 nan 4.420 nan 0.000 0.216 86 P C 1.300 178.650 177.300 0.084 0.000 1.150 86 P CA 1.052 64.193 63.100 0.069 0.000 0.837 86 P CB 0.094 31.819 31.700 0.041 0.000 0.786 87 V N -1.478 118.493 119.914 0.094 0.000 2.307 87 V HA -0.257 3.863 4.120 0.001 0.000 0.245 87 V C 2.298 178.476 176.094 0.141 0.000 1.045 87 V CA 1.647 64.004 62.300 0.095 0.000 1.024 87 V CB -1.469 30.403 31.823 0.081 0.000 0.651 87 V HN 0.030 nan 8.190 nan 0.000 0.449 88 Y N 1.602 121.931 120.300 0.049 0.000 2.128 88 Y HA -0.284 4.266 4.550 0.001 0.000 0.284 88 Y C 2.396 178.327 175.900 0.052 0.000 1.154 88 Y CA 2.181 60.315 58.100 0.057 0.000 1.149 88 Y CB -0.288 38.196 38.460 0.041 0.000 0.976 88 Y HN 0.310 nan 8.280 nan 0.000 0.505 89 D N -0.800 119.730 120.400 0.217 0.000 2.178 89 D HA -0.164 4.476 4.640 0.001 0.000 0.201 89 D C 2.365 178.688 176.300 0.038 0.000 0.980 89 D CA 1.590 55.662 54.000 0.119 0.000 0.842 89 D CB -0.454 40.418 40.800 0.120 0.000 0.948 89 D HN 0.500 nan 8.370 nan 0.000 0.472 90 S N -0.522 115.204 115.700 0.044 0.000 2.489 90 S HA 0.012 4.482 4.470 0.001 0.000 0.228 90 S C 1.065 175.695 174.600 0.050 0.000 0.995 90 S CA -0.082 58.142 58.200 0.040 0.000 0.934 90 S CB -0.183 63.043 63.200 0.043 0.000 0.771 90 S HN 0.102 nan 8.310 nan 0.000 0.522 91 L N 3.112 124.343 121.223 0.012 0.000 2.439 91 L HA 0.342 4.682 4.340 0.001 0.000 0.261 91 L C 0.593 177.424 176.870 -0.065 0.000 1.153 91 L CA -0.851 53.997 54.840 0.014 0.000 0.808 91 L CB 0.432 42.474 42.059 -0.027 0.000 1.126 91 L HN 0.391 nan 8.230 nan 0.000 0.460 92 D N 1.204 121.571 120.400 -0.055 0.000 2.398 92 D HA 0.105 4.745 4.640 0.001 0.000 0.247 92 D C 0.768 176.972 176.300 -0.160 0.000 1.227 92 D CA -0.170 53.774 54.000 -0.093 0.000 0.980 92 D CB 1.344 42.085 40.800 -0.098 0.000 1.106 92 D HN 0.565 nan 8.370 nan 0.000 0.493 93 A N 0.649 123.388 122.820 -0.135 0.000 1.908 93 A HA -0.133 4.188 4.320 0.001 0.000 0.218 93 A C 2.377 179.850 177.584 -0.184 0.000 1.181 93 A CA 1.670 53.631 52.037 -0.127 0.000 0.627 93 A CB -0.961 18.012 19.000 -0.044 0.000 0.818 93 A HN 0.442 nan 8.150 nan 0.000 0.445 94 V N -0.048 119.692 119.914 -0.291 0.000 2.358 94 V HA -0.246 3.874 4.120 0.001 0.000 0.246 94 V C 2.586 178.347 176.094 -0.555 0.000 1.047 94 V CA 2.178 64.130 62.300 -0.581 0.000 1.035 94 V CB -0.821 30.517 31.823 -0.807 0.000 0.658 94 V HN 0.521 nan 8.190 nan 0.000 0.452 95 R N -0.354 119.904 120.500 -0.403 0.000 2.148 95 R HA -0.049 4.292 4.340 0.001 0.000 0.223 95 R C 2.503 178.687 176.300 -0.193 0.000 1.088 95 R CA 0.871 56.788 56.100 -0.306 0.000 0.985 95 R CB -0.285 29.932 30.300 -0.140 0.000 0.880 95 R HN 0.481 nan 8.270 nan 0.000 0.451 96 R N 0.470 120.837 120.500 -0.222 0.000 2.081 96 R HA -0.086 4.255 4.340 0.001 0.000 0.235 96 R C 2.307 178.564 176.300 -0.071 0.000 1.131 96 R CA 1.451 57.404 56.100 -0.245 0.000 0.960 96 R CB -0.320 29.678 30.300 -0.503 0.000 0.856 96 R HN 0.183 nan 8.270 nan 0.000 0.436 97 A N 1.060 123.806 122.820 -0.124 0.000 1.933 97 A HA -0.110 4.210 4.320 0.001 0.000 0.218 97 A C 2.328 179.827 177.584 -0.143 0.000 1.175 97 A CA 1.643 53.644 52.037 -0.059 0.000 0.628 97 A CB -0.549 18.489 19.000 0.062 0.000 0.814 97 A HN 0.407 nan 8.150 nan 0.000 0.444 98 A N -0.624 121.982 122.820 -0.356 0.000 1.930 98 A HA -0.002 4.318 4.320 0.001 0.000 0.217 98 A C 2.106 179.487 177.584 -0.338 0.000 1.175 98 A CA 1.660 53.349 52.037 -0.579 0.000 0.627 98 A CB -0.515 17.625 19.000 -1.434 0.000 0.815 98 A HN 0.640 nan 8.150 nan 0.000 0.443 99 L N -0.085 121.106 121.223 -0.052 0.000 2.093 99 L HA -0.027 4.314 4.340 0.001 0.000 0.208 99 L C 2.167 179.115 176.870 0.129 0.000 1.085 99 L CA 1.529 56.517 54.840 0.248 0.000 0.755 99 L CB -0.373 41.904 42.059 0.364 0.000 0.904 99 L HN 0.425 nan 8.230 nan 0.000 0.435 100 I N -0.294 120.344 120.570 0.112 0.000 2.226 100 I HA -0.296 3.874 4.170 0.001 0.000 0.245 100 I C 2.366 178.525 176.117 0.071 0.000 1.100 100 I CA 1.288 62.640 61.300 0.087 0.000 1.374 100 I CB -0.640 37.397 38.000 0.061 0.000 1.057 100 I HN 0.438 nan 8.210 nan 0.000 0.413 101 N N 1.459 120.172 118.700 0.022 0.000 2.069 101 N HA -0.211 4.530 4.740 0.001 0.000 0.191 101 N C 1.964 177.538 175.510 0.108 0.000 1.031 101 N CA 1.863 54.937 53.050 0.040 0.000 0.852 101 N CB -0.120 38.383 38.487 0.026 0.000 1.018 101 N HN 0.283 nan 8.380 nan 0.000 0.423 102 M N -0.032 119.586 119.600 0.030 0.000 2.086 102 M HA -0.137 4.344 4.480 0.001 0.000 0.261 102 M C 2.250 178.512 176.300 -0.063 0.000 1.067 102 M CA 1.120 56.353 55.300 -0.110 0.000 1.116 102 M CB -0.214 32.204 32.600 -0.303 0.000 1.348 102 M HN -0.048 nan 8.290 nan 0.000 0.407 103 V N -0.125 119.789 119.914 0.001 0.000 2.343 103 V HA -0.269 3.852 4.120 0.001 0.000 0.247 103 V C 2.119 178.259 176.094 0.078 0.000 1.051 103 V CA 1.829 64.138 62.300 0.016 0.000 1.036 103 V CB -0.788 31.049 31.823 0.023 0.000 0.654 103 V HN 0.372 nan 8.190 nan 0.000 0.451 104 F N 0.647 120.589 119.950 -0.014 0.000 2.134 104 F HA -0.224 4.304 4.527 0.000 0.000 0.299 104 F C 2.550 178.368 175.800 0.031 0.000 1.097 104 F CA 2.346 60.357 58.000 0.019 0.000 1.264 104 F CB -0.191 38.837 39.000 0.047 0.000 1.001 104 F HN 0.132 nan 8.300 nan 0.000 0.479 105 Q N 0.008 120.003 119.800 0.324 0.000 2.096 105 Q HA -0.126 4.214 4.340 0.001 0.000 0.197 105 Q C 1.637 177.689 176.000 0.087 0.000 0.964 105 Q CA 1.804 57.748 55.803 0.235 0.000 0.838 105 Q CB 0.002 28.899 28.738 0.264 0.000 0.906 105 Q HN 0.616 nan 8.270 nan 0.000 0.444 106 M N -2.594 117.015 119.600 0.015 0.000 2.347 106 M HA 0.449 4.929 4.480 0.001 0.000 0.324 106 M C 0.305 176.593 176.300 -0.019 0.000 1.028 106 M CA 0.182 55.480 55.300 -0.004 0.000 0.988 106 M CB 1.520 34.105 32.600 -0.025 0.000 1.528 106 M HN 0.068 nan 8.290 nan 0.000 0.550 107 G N 2.687 111.466 108.800 -0.035 0.000 2.716 107 G HA2 -0.217 3.744 3.960 0.001 0.000 0.686 107 G HA3 -0.217 3.744 3.960 0.001 0.000 0.686 107 G C 0.161 175.046 174.900 -0.025 0.000 1.337 107 G CA 0.035 45.112 45.100 -0.038 0.000 0.829 107 G HN 0.770 nan 8.290 nan 0.000 0.599 108 E N -0.130 120.056 120.200 -0.024 0.000 2.204 108 E HA -0.131 4.219 4.350 0.001 0.000 0.195 108 E C 2.125 178.725 176.600 0.001 0.000 0.990 108 E CA 1.741 58.131 56.400 -0.016 0.000 0.821 108 E CB -0.272 29.415 29.700 -0.021 0.000 0.750 108 E HN 0.489 nan 8.360 nan 0.000 0.477 109 T N 0.829 115.384 114.554 0.002 0.000 2.737 109 T HA -0.074 4.276 4.350 0.001 0.000 0.265 109 T C 1.910 176.634 174.700 0.040 0.000 1.038 109 T CA 1.405 63.514 62.100 0.015 0.000 1.144 109 T CB -0.628 68.244 68.868 0.007 0.000 0.866 109 T HN 0.490 nan 8.240 nan 0.000 0.434 110 G N 1.148 109.976 108.800 0.046 0.000 2.446 110 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 110 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 110 G C 1.705 176.719 174.900 0.189 0.000 1.168 110 G CA 1.059 46.219 45.100 0.100 0.000 0.771 110 G HN 0.436 nan 8.290 nan 0.000 0.551 111 V N 1.637 121.595 119.914 0.074 0.000 2.343 111 V HA -0.101 4.019 4.120 0.001 0.000 0.247 111 V C 3.298 179.468 176.094 0.126 0.000 1.051 111 V CA 1.838 64.147 62.300 0.015 0.000 1.036 111 V CB -0.902 30.851 31.823 -0.117 0.000 0.654 111 V HN 0.468 nan 8.190 nan 0.000 0.451 112 A N 0.627 123.496 122.820 0.081 0.000 2.131 112 A HA -0.063 4.258 4.320 0.001 0.000 0.220 112 A C 2.278 179.920 177.584 0.097 0.000 1.158 112 A CA 1.624 53.703 52.037 0.071 0.000 0.665 112 A CB -0.885 18.138 19.000 0.038 0.000 0.795 112 A HN 0.559 nan 8.150 nan 0.000 0.460 113 G N -1.759 107.123 108.800 0.137 0.000 2.572 113 G HA2 0.038 3.998 3.960 0.001 0.000 0.216 113 G HA3 0.038 3.998 3.960 0.001 0.000 0.216 113 G C 0.624 175.559 174.900 0.058 0.000 1.133 113 G CA 0.012 45.157 45.100 0.075 0.000 0.791 113 G HN 0.464 nan 8.290 nan 0.000 0.538 114 F N 2.441 122.372 119.950 -0.031 0.000 2.727 114 F HA 0.137 4.664 4.527 -0.000 0.000 0.349 114 F C 2.115 177.896 175.800 -0.030 0.000 1.172 114 F CA -0.276 57.706 58.000 -0.029 0.000 1.355 114 F CB -0.376 38.594 39.000 -0.051 0.000 1.546 114 F HN -0.041 nan 8.300 nan 0.000 0.596 115 T N -0.332 114.270 114.554 0.080 0.000 2.594 115 T HA -0.313 4.038 4.350 0.001 0.000 0.266 115 T C 1.979 176.698 174.700 0.032 0.000 1.070 115 T CA 1.978 64.103 62.100 0.041 0.000 1.166 115 T CB -0.159 68.714 68.868 0.008 0.000 0.862 115 T HN 0.404 nan 8.240 nan 0.000 0.436 116 N N 0.929 119.642 118.700 0.021 0.000 2.166 116 N HA -0.032 4.709 4.740 0.001 0.000 0.186 116 N C 2.191 177.713 175.510 0.020 0.000 1.019 116 N CA 1.157 54.213 53.050 0.011 0.000 0.856 116 N CB -0.482 38.005 38.487 0.000 0.000 0.993 116 N HN 0.352 nan 8.380 nan 0.000 0.426 117 S N 1.457 117.195 115.700 0.063 0.000 2.383 117 S HA 0.037 4.507 4.470 0.001 0.000 0.227 117 S C 2.196 176.782 174.600 -0.022 0.000 1.026 117 S CA 0.564 58.793 58.200 0.047 0.000 0.981 117 S CB -0.238 63.045 63.200 0.139 0.000 0.818 117 S HN 0.240 nan 8.310 nan 0.000 0.472 118 L N 1.068 122.291 121.223 0.002 0.000 2.046 118 L HA -0.080 4.261 4.340 0.001 0.000 0.208 118 L C 2.865 179.715 176.870 -0.034 0.000 1.077 118 L CA 1.209 56.033 54.840 -0.026 0.000 0.747 118 L CB -0.496 41.570 42.059 0.011 0.000 0.896 118 L HN 0.246 nan 8.230 nan 0.000 0.432 119 R N 0.412 120.897 120.500 -0.025 0.000 2.083 119 R HA -0.188 4.153 4.340 0.001 0.000 0.237 119 R C 2.314 178.572 176.300 -0.070 0.000 1.137 119 R CA 1.819 57.896 56.100 -0.039 0.000 0.951 119 R CB -0.248 30.034 30.300 -0.030 0.000 0.851 119 R HN 0.302 nan 8.270 nan 0.000 0.434 120 M N 0.438 119.995 119.600 -0.072 0.000 2.159 120 M HA -0.178 4.302 4.480 0.001 0.000 0.263 120 M C 2.251 178.452 176.300 -0.165 0.000 1.063 120 M CA 1.440 56.675 55.300 -0.109 0.000 1.110 120 M CB -0.122 32.434 32.600 -0.073 0.000 1.374 120 M HN 0.188 nan 8.290 nan 0.000 0.411 121 L N -0.622 120.530 121.223 -0.120 0.000 2.056 121 L HA -0.221 4.119 4.340 0.001 0.000 0.207 121 L C 2.659 179.457 176.870 -0.121 0.000 1.078 121 L CA 1.236 56.028 54.840 -0.080 0.000 0.749 121 L CB -0.712 41.295 42.059 -0.086 0.000 0.901 121 L HN 0.382 nan 8.230 nan 0.000 0.433 122 Q N -0.002 119.744 119.800 -0.091 0.000 2.096 122 Q HA -0.265 4.076 4.340 0.001 0.000 0.204 122 Q C 2.016 177.930 176.000 -0.144 0.000 0.982 122 Q CA 1.641 57.399 55.803 -0.075 0.000 0.850 122 Q CB -0.110 28.600 28.738 -0.047 0.000 0.901 122 Q HN 0.625 nan 8.270 nan 0.000 0.422 123 Q N 0.060 119.743 119.800 -0.195 0.000 2.482 123 Q HA -0.003 4.338 4.340 0.001 0.000 0.209 123 Q C -0.257 175.506 176.000 -0.395 0.000 0.961 123 Q CA 0.114 55.782 55.803 -0.226 0.000 0.945 123 Q CB 0.258 28.888 28.738 -0.181 0.000 1.012 123 Q HN 0.184 nan 8.270 nan 0.000 0.515 124 K N 0.433 120.438 120.400 -0.658 0.000 3.117 124 K HA -0.190 4.131 4.320 0.001 0.000 0.269 124 K C -0.739 175.030 176.600 -1.385 0.000 1.098 124 K CA 0.449 55.869 56.287 -1.446 0.000 0.785 124 K CB -1.233 30.708 32.500 -0.932 0.000 1.242 124 K HN 0.286 nan 8.250 nan 0.000 0.491 125 R N 0.342 120.373 120.500 -0.781 0.000 3.657 125 R HA 0.072 4.412 4.340 0.001 0.000 0.220 125 R C 0.768 176.929 176.300 -0.232 0.000 1.548 125 R CA -0.260 55.588 56.100 -0.420 0.000 1.465 125 R CB -0.218 29.946 30.300 -0.227 0.000 1.330 125 R HN 0.302 nan 8.270 nan 0.000 0.707 126 W N 0.789 122.082 121.300 -0.012 0.000 2.317 126 W HA -0.238 4.422 4.660 0.000 0.000 0.318 126 W C 1.178 177.703 176.519 0.009 0.000 1.227 126 W CA 0.710 58.056 57.345 0.002 0.000 1.269 126 W CB -0.082 29.390 29.460 0.018 0.000 1.155 126 W HN 0.378 nan 8.180 nan 0.000 0.484 127 D N -0.200 120.336 120.400 0.227 0.000 2.178 127 D HA -0.137 4.503 4.640 0.001 0.000 0.202 127 D C 1.740 178.088 176.300 0.080 0.000 0.974 127 D CA 1.438 55.519 54.000 0.134 0.000 0.841 127 D CB -0.271 40.586 40.800 0.096 0.000 0.953 127 D HN 0.186 nan 8.370 nan 0.000 0.478 128 E N 0.436 120.663 120.200 0.045 0.000 2.072 128 E HA -0.017 4.334 4.350 0.001 0.000 0.190 128 E C 2.062 178.680 176.600 0.030 0.000 0.982 128 E CA 1.008 57.418 56.400 0.018 0.000 0.803 128 E CB -0.186 29.505 29.700 -0.015 0.000 0.755 128 E HN 0.226 nan 8.360 nan 0.000 0.453 129 A N 1.248 124.093 122.820 0.042 0.000 1.908 129 A HA -0.157 4.164 4.320 0.001 0.000 0.218 129 A C 2.376 180.009 177.584 0.081 0.000 1.181 129 A CA 1.873 53.936 52.037 0.044 0.000 0.627 129 A CB -0.888 18.133 19.000 0.036 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.445 130 A N -0.628 122.260 122.820 0.115 0.000 1.877 130 A HA -0.013 4.307 4.320 0.001 0.000 0.216 130 A C 2.247 179.869 177.584 0.063 0.000 1.186 130 A CA 1.833 53.944 52.037 0.125 0.000 0.620 130 A CB -0.965 18.114 19.000 0.131 0.000 0.822 130 A HN 0.397 nan 8.150 nan 0.000 0.443 131 V N 1.121 121.056 119.914 0.036 0.000 2.295 131 V HA -0.263 3.858 4.120 0.001 0.000 0.246 131 V C 2.517 178.609 176.094 -0.003 0.000 1.049 131 V CA 2.161 64.457 62.300 -0.007 0.000 1.024 131 V CB -0.914 30.908 31.823 -0.002 0.000 0.648 131 V HN 0.742 nan 8.190 nan 0.000 0.447 132 N N 0.146 118.867 118.700 0.034 0.000 2.188 132 N HA -0.116 4.625 4.740 0.001 0.000 0.184 132 N C 1.860 177.448 175.510 0.129 0.000 1.018 132 N CA 1.303 54.386 53.050 0.056 0.000 0.858 132 N CB -0.053 38.466 38.487 0.053 0.000 0.989 132 N HN 0.431 nan 8.380 nan 0.000 0.426 133 L N 0.731 122.067 121.223 0.188 0.000 2.191 133 L HA -0.085 4.255 4.340 0.001 0.000 0.212 133 L C 2.487 179.566 176.870 0.349 0.000 1.103 133 L CA 0.990 56.058 54.840 0.381 0.000 0.769 133 L CB -0.320 41.984 42.059 0.408 0.000 0.908 133 L HN 0.159 nan 8.230 nan 0.000 0.438 134 A N -0.329 122.506 122.820 0.025 0.000 2.066 134 A HA -0.100 4.220 4.320 0.001 0.000 0.218 134 A C 1.309 178.761 177.584 -0.221 0.000 1.157 134 A CA 0.748 52.538 52.037 -0.410 0.000 0.670 134 A CB -0.221 18.342 19.000 -0.729 0.000 0.804 134 A HN 0.271 nan 8.150 nan 0.000 0.453 135 K N 1.814 122.198 120.400 -0.026 0.000 2.307 135 K HA 0.245 4.565 4.320 0.001 0.000 0.240 135 K C -0.582 176.075 176.600 0.094 0.000 1.214 135 K CA 0.240 56.540 56.287 0.021 0.000 1.149 135 K CB -0.180 32.322 32.500 0.004 0.000 1.668 135 K HN 0.496 nan 8.250 nan 0.000 0.314 136 S N -0.963 114.850 115.700 0.188 0.000 2.570 136 S HA 0.290 4.761 4.470 0.001 0.000 0.270 136 S C 0.565 175.333 174.600 0.282 0.000 1.149 136 S CA -1.169 57.177 58.200 0.243 0.000 0.837 136 S CB 2.092 65.594 63.200 0.503 0.000 1.124 136 S HN 0.496 nan 8.310 nan 0.000 0.465 137 R N -0.112 120.528 120.500 0.233 0.000 2.081 137 R HA -0.115 4.226 4.340 0.001 0.000 0.235 137 R C 1.897 178.388 176.300 0.318 0.000 1.131 137 R CA 2.008 58.238 56.100 0.217 0.000 0.960 137 R CB -0.536 29.864 30.300 0.166 0.000 0.856 137 R HN 0.790 nan 8.270 nan 0.000 0.436 138 W N 0.777 122.212 121.300 0.226 0.000 2.290 138 W HA -0.341 4.320 4.660 0.002 0.000 0.323 138 W C 1.892 178.545 176.519 0.224 0.000 1.260 138 W CA 2.134 59.627 57.345 0.247 0.000 1.266 138 W CB -1.082 28.596 29.460 0.363 0.000 1.149 138 W HN 0.229 nan 8.180 nan 0.000 0.482 139 Y N 1.679 121.995 120.300 0.027 0.000 2.181 139 Y HA -0.250 4.300 4.550 0.001 0.000 0.288 139 Y C 2.435 178.256 175.900 -0.131 0.000 1.146 139 Y CA 2.633 60.576 58.100 -0.261 0.000 1.164 139 Y CB -0.917 37.486 38.460 -0.094 0.000 0.982 139 Y HN -0.023 nan 8.280 nan 0.000 0.515 140 N N -0.127 118.639 118.700 0.110 0.000 2.244 140 N HA -0.157 4.583 4.740 0.001 0.000 0.183 140 N C 1.638 177.123 175.510 -0.040 0.000 1.016 140 N CA 1.190 54.257 53.050 0.029 0.000 0.866 140 N CB -0.164 38.392 38.487 0.114 0.000 0.980 140 N HN 0.403 nan 8.380 nan 0.000 0.430 141 Q N 0.240 120.041 119.800 0.001 0.000 2.123 141 Q HA 0.033 4.374 4.340 0.001 0.000 0.196 141 Q C 0.375 176.344 176.000 -0.053 0.000 0.958 141 Q CA 0.963 56.771 55.803 0.007 0.000 0.841 141 Q CB 0.079 28.867 28.738 0.083 0.000 0.915 141 Q HN 0.389 nan 8.270 nan 0.000 0.455 142 T N -2.797 111.679 114.554 -0.128 0.000 3.504 142 T HA 0.332 4.682 4.350 0.001 0.000 0.286 142 T C -2.252 172.221 174.700 -0.378 0.000 1.530 142 T CA -1.556 60.437 62.100 -0.178 0.000 1.652 142 T CB 1.119 69.946 68.868 -0.068 0.000 0.895 142 T HN 0.003 nan 8.240 nan 0.000 0.674 143 P HA -0.178 nan 4.420 nan 0.000 0.215 143 P C 1.200 178.209 177.300 -0.485 0.000 1.157 143 P CA 1.284 63.961 63.100 -0.706 0.000 0.868 143 P CB 0.144 31.474 31.700 -0.618 0.000 0.788 144 N N -0.414 118.108 118.700 -0.295 0.000 2.120 144 N HA -0.165 4.575 4.740 0.001 0.000 0.188 144 N C 2.261 177.656 175.510 -0.191 0.000 1.024 144 N CA 0.677 53.603 53.050 -0.206 0.000 0.852 144 N CB -0.297 38.104 38.487 -0.143 0.000 1.003 144 N HN 0.128 nan 8.380 nan 0.000 0.424 145 R N 1.215 121.612 120.500 -0.172 0.000 2.073 145 R HA -0.021 4.320 4.340 0.001 0.000 0.229 145 R C 2.205 178.426 176.300 -0.133 0.000 1.120 145 R CA 1.230 57.274 56.100 -0.093 0.000 0.967 145 R CB -0.194 30.110 30.300 0.007 0.000 0.862 145 R HN 0.131 nan 8.270 nan 0.000 0.436 146 A N 2.391 124.973 122.820 -0.397 0.000 1.940 146 A HA -0.217 4.103 4.320 0.001 0.000 0.219 146 A C 1.991 179.417 177.584 -0.263 0.000 1.176 146 A CA 1.906 53.496 52.037 -0.744 0.000 0.631 146 A CB -0.445 17.713 19.000 -1.403 0.000 0.814 146 A HN 0.599 nan 8.150 nan 0.000 0.446 147 K N -0.747 119.560 120.400 -0.154 0.000 2.217 147 K HA -0.047 4.273 4.320 0.001 0.000 0.202 147 K C 1.967 178.556 176.600 -0.018 0.000 1.051 147 K CA 0.991 57.282 56.287 0.008 0.000 0.952 147 K CB -0.225 32.288 32.500 0.022 0.000 0.736 147 K HN 0.361 nan 8.250 nan 0.000 0.453 148 R N 1.043 121.489 120.500 -0.090 0.000 2.075 148 R HA -0.033 4.308 4.340 0.001 0.000 0.232 148 R C 2.349 178.672 176.300 0.037 0.000 1.126 148 R CA 1.292 57.288 56.100 -0.173 0.000 0.963 148 R CB -0.400 29.609 30.300 -0.485 0.000 0.858 148 R HN 0.036 nan 8.270 nan 0.000 0.435 149 V N 1.377 121.382 119.914 0.150 0.000 2.307 149 V HA -0.214 3.907 4.120 0.001 0.000 0.245 149 V C 2.281 178.482 176.094 0.180 0.000 1.045 149 V CA 1.616 64.040 62.300 0.207 0.000 1.024 149 V CB -0.347 31.723 31.823 0.411 0.000 0.651 149 V HN 0.256 nan 8.190 nan 0.000 0.449 150 I N 0.053 120.797 120.570 0.291 0.000 2.226 150 I HA -0.245 3.925 4.170 0.001 0.000 0.245 150 I C 2.528 178.771 176.117 0.211 0.000 1.100 150 I CA 1.822 63.329 61.300 0.346 0.000 1.374 150 I CB -0.584 37.574 38.000 0.263 0.000 1.057 150 I HN 0.312 nan 8.210 nan 0.000 0.413 151 T N -0.069 114.551 114.554 0.109 0.000 2.833 151 T HA -0.149 4.201 4.350 0.001 0.000 0.269 151 T C 1.862 176.564 174.700 0.004 0.000 1.054 151 T CA 1.878 64.009 62.100 0.051 0.000 1.135 151 T CB -0.251 68.626 68.868 0.014 0.000 0.869 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.211 115.752 114.554 -0.021 0.000 2.821 152 T HA 0.062 4.412 4.350 0.001 0.000 0.267 152 T C 1.571 176.131 174.700 -0.234 0.000 1.046 152 T CA 0.856 62.856 62.100 -0.167 0.000 1.139 152 T CB -0.432 68.313 68.868 -0.204 0.000 0.871 152 T HN 0.402 nan 8.240 nan 0.000 0.454 153 F N 0.881 120.758 119.950 -0.121 0.000 2.206 153 F HA 0.051 4.578 4.527 0.000 0.000 0.298 153 F C 2.810 178.452 175.800 -0.262 0.000 1.090 153 F CA 0.576 58.470 58.000 -0.177 0.000 1.323 153 F CB 0.007 39.014 39.000 0.013 0.000 1.028 153 F HN -0.053 nan 8.300 nan 0.000 0.492 154 R N 0.039 120.589 120.500 0.083 0.000 2.073 154 R HA -0.127 4.214 4.340 0.001 0.000 0.229 154 R C 2.171 178.388 176.300 -0.138 0.000 1.120 154 R CA 1.916 58.041 56.100 0.043 0.000 0.967 154 R CB -0.294 30.065 30.300 0.098 0.000 0.862 154 R HN 0.324 nan 8.270 nan 0.000 0.436 155 T N -4.721 109.728 114.554 -0.175 0.000 3.015 155 T HA 0.190 4.541 4.350 0.001 0.000 0.250 155 T C 1.298 175.816 174.700 -0.303 0.000 1.057 155 T CA 0.598 62.582 62.100 -0.194 0.000 1.066 155 T CB 0.768 69.571 68.868 -0.108 0.000 0.959 155 T HN 0.356 nan 8.240 nan 0.000 0.488 156 G N 1.620 110.180 108.800 -0.401 0.000 2.148 156 G HA2 -0.221 3.740 3.960 0.001 0.000 0.254 156 G HA3 -0.221 3.740 3.960 0.001 0.000 0.254 156 G C 0.270 174.933 174.900 -0.395 0.000 0.981 156 G CA 0.821 45.655 45.100 -0.443 0.000 0.670 156 G HN 1.251 nan 8.290 nan 0.000 0.528 157 T N -4.401 109.952 114.554 -0.335 0.000 2.910 157 T HA 0.600 4.950 4.350 0.001 0.000 0.287 157 T C 0.449 174.983 174.700 -0.278 0.000 1.050 157 T CA -0.380 61.554 62.100 -0.278 0.000 1.011 157 T CB 1.422 70.235 68.868 -0.092 0.000 1.195 157 T HN 0.300 nan 8.240 nan 0.000 0.540 158 W N 0.045 121.345 121.300 0.000 0.000 3.330 158 W HA 0.247 4.907 4.660 0.000 0.000 0.348 158 W C 0.955 177.533 176.519 0.099 0.000 1.205 158 W CA -0.587 56.792 57.345 0.058 0.000 1.841 158 W CB 0.153 29.626 29.460 0.021 0.000 1.084 158 W HN 0.719 nan 8.180 nan 0.000 0.665 159 D N 0.996 121.530 120.400 0.223 0.000 2.172 159 D HA -0.239 4.402 4.640 0.001 0.000 0.196 159 D C 2.213 178.577 176.300 0.107 0.000 0.999 159 D CA 1.832 55.914 54.000 0.137 0.000 0.856 159 D CB -0.604 40.234 40.800 0.063 0.000 0.934 159 D HN 0.189 nan 8.370 nan 0.000 0.453 160 A N -0.734 122.140 122.820 0.091 0.000 2.121 160 A HA -0.133 4.187 4.320 0.001 0.000 0.218 160 A C 1.319 178.774 177.584 -0.214 0.000 1.154 160 A CA 0.849 52.838 52.037 -0.079 0.000 0.679 160 A CB -0.498 18.408 19.000 -0.157 0.000 0.795 160 A HN 0.305 nan 8.150 nan 0.000 0.458 161 Y N -1.930 118.430 120.300 0.100 0.000 2.445 161 Y HA 0.202 4.753 4.550 0.001 0.000 0.247 161 Y C 2.052 177.973 175.900 0.035 0.000 1.129 161 Y CA 0.298 58.440 58.100 0.071 0.000 1.251 161 Y CB 0.411 38.935 38.460 0.107 0.000 1.176 161 Y HN 0.089 nan 8.280 nan 0.000 0.522 162 K N 1.271 121.774 120.400 0.171 0.000 2.025 162 K HA -0.121 4.199 4.320 0.001 0.000 0.207 162 K C 1.717 178.346 176.600 0.049 0.000 1.049 162 K CA 1.689 58.035 56.287 0.098 0.000 0.933 162 K CB -0.292 32.265 32.500 0.096 0.000 0.714 162 K HN 0.376 nan 8.250 nan 0.000 0.438 163 N N 0.480 119.198 118.700 0.029 0.000 2.381 163 N HA -0.131 4.609 4.740 0.001 0.000 0.182 163 N C 0.469 175.979 175.510 -0.000 0.000 1.025 163 N CA 0.590 53.644 53.050 0.006 0.000 0.888 163 N CB -0.264 38.218 38.487 -0.009 0.000 0.965 163 N HN 0.042 nan 8.380 nan 0.000 0.438 164 L N 0.000 121.226 121.223 0.005 0.000 2.949 164 L HA 0.000 4.340 4.340 0.001 0.000 0.249 164 L CA 0.000 54.843 54.840 0.004 0.000 0.813 164 L CB 0.000 42.065 42.059 0.010 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502