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 3bes_1_L DATA FIRST_RESID 0 DATA SEQUENCE MQDPYVKEAE NLKKYFNAGH SDVADNGTLF LGILKNWKEE SDRKIMQSQI DATA SEQUENCE VSFYFKLFKN FKDDQSIQKS VETIKEDMNV KFFNSNKKKR DDFEKLTNYS DATA SEQUENCE VTDLNVQRKA IHELIQVMAE LSPAAKTGKR KRS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.449 176.300 0.248 0.000 1.140 0 M CA 0.000 55.387 55.300 0.145 0.000 0.988 0 M CB 0.000 32.662 32.600 0.104 0.000 1.302 1 Q N -1.295 118.719 119.800 0.356 0.000 2.804 1 Q HA 0.170 4.510 4.340 0.000 0.000 0.302 1 Q C -0.353 175.718 176.000 0.118 0.000 0.885 1 Q CA -0.480 55.426 55.803 0.171 0.000 0.759 1 Q CB 1.427 30.176 28.738 0.018 0.000 1.465 1 Q HN 0.113 nan 8.270 nan 0.000 0.432 2 D N 0.070 120.480 120.400 0.017 0.000 2.183 2 D HA -0.034 4.606 4.640 0.000 0.000 0.203 2 D C -1.093 175.184 176.300 -0.037 0.000 0.969 2 D CA 1.199 55.200 54.000 0.002 0.000 0.842 2 D CB -0.285 40.508 40.800 -0.012 0.000 0.957 2 D HN 0.235 nan 8.370 nan 0.000 0.484 3 P HA -0.132 nan 4.420 nan 0.000 0.216 3 P C 0.782 177.985 177.300 -0.162 0.000 1.150 3 P CA 1.146 64.124 63.100 -0.203 0.000 0.837 3 P CB -0.166 31.324 31.700 -0.350 0.000 0.786 4 Y N -1.181 119.110 120.300 -0.015 0.000 2.181 4 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 4 Y C 2.364 178.254 175.900 -0.016 0.000 1.146 4 Y CA 0.478 58.567 58.100 -0.018 0.000 1.164 4 Y CB -1.148 37.303 38.460 -0.016 0.000 0.982 4 Y HN -0.241 nan 8.280 nan 0.000 0.515 5 V N 0.450 120.448 119.914 0.141 0.000 2.358 5 V HA -0.301 3.819 4.120 0.000 0.000 0.246 5 V C 2.362 178.484 176.094 0.047 0.000 1.047 5 V CA 2.012 64.359 62.300 0.078 0.000 1.035 5 V CB -0.534 31.324 31.823 0.058 0.000 0.658 5 V HN 0.339 nan 8.190 nan 0.000 0.452 6 K N -0.145 120.270 120.400 0.024 0.000 2.032 6 K HA -0.236 4.084 4.320 0.000 0.000 0.209 6 K C 2.130 178.738 176.600 0.012 0.000 1.048 6 K CA 1.748 58.039 56.287 0.008 0.000 0.927 6 K CB -0.079 32.411 32.500 -0.017 0.000 0.712 6 K HN 0.357 nan 8.250 nan 0.000 0.441 7 E N 0.257 120.463 120.200 0.011 0.000 2.152 7 E HA -0.106 4.244 4.350 0.000 0.000 0.192 7 E C 1.889 178.506 176.600 0.030 0.000 0.983 7 E CA 1.057 57.462 56.400 0.009 0.000 0.818 7 E CB -0.258 29.439 29.700 -0.004 0.000 0.758 7 E HN 0.440 nan 8.360 nan 0.000 0.467 8 A N 1.578 124.426 122.820 0.047 0.000 1.902 8 A HA -0.178 4.142 4.320 0.000 0.000 0.217 8 A C 2.060 179.680 177.584 0.059 0.000 1.181 8 A CA 1.297 53.365 52.037 0.051 0.000 0.623 8 A CB -0.259 18.770 19.000 0.047 0.000 0.818 8 A HN 0.046 nan 8.150 nan 0.000 0.443 9 E N -0.014 120.216 120.200 0.050 0.000 2.110 9 E HA -0.183 4.167 4.350 0.000 0.000 0.193 9 E C 1.893 178.533 176.600 0.066 0.000 0.988 9 E CA 1.013 57.444 56.400 0.051 0.000 0.804 9 E CB -0.549 29.173 29.700 0.036 0.000 0.745 9 E HN 0.791 nan 8.360 nan 0.000 0.458 10 N N 0.498 119.234 118.700 0.060 0.000 2.149 10 N HA -0.143 4.597 4.740 0.000 0.000 0.188 10 N C 2.056 177.648 175.510 0.137 0.000 1.019 10 N CA 0.638 53.732 53.050 0.073 0.000 0.857 10 N CB -0.001 38.507 38.487 0.036 0.000 0.997 10 N HN 0.117 nan 8.380 nan 0.000 0.426 11 L N 1.056 122.366 121.223 0.145 0.000 2.093 11 L HA -0.133 4.207 4.340 0.000 0.000 0.208 11 L C 2.676 179.741 176.870 0.326 0.000 1.085 11 L CA 0.940 55.941 54.840 0.268 0.000 0.755 11 L CB -0.380 41.799 42.059 0.199 0.000 0.904 11 L HN 0.236 nan 8.230 nan 0.000 0.435 12 K N 0.617 121.128 120.400 0.185 0.000 2.063 12 K HA -0.216 4.104 4.320 0.000 0.000 0.208 12 K C 2.111 178.803 176.600 0.154 0.000 1.048 12 K CA 1.460 57.836 56.287 0.147 0.000 0.928 12 K CB 0.104 32.651 32.500 0.078 0.000 0.713 12 K HN 0.217 nan 8.250 nan 0.000 0.442 13 K N -0.507 119.974 120.400 0.135 0.000 2.025 13 K HA -0.196 4.124 4.320 0.000 0.000 0.207 13 K C 2.179 178.861 176.600 0.136 0.000 1.049 13 K CA 1.636 57.983 56.287 0.100 0.000 0.933 13 K CB -0.398 32.154 32.500 0.087 0.000 0.714 13 K HN 0.184 nan 8.250 nan 0.000 0.438 14 Y N 0.560 120.908 120.300 0.080 0.000 2.165 14 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 14 Y C 1.566 177.452 175.900 -0.023 0.000 1.155 14 Y CA 1.540 59.655 58.100 0.025 0.000 1.164 14 Y CB -0.244 38.229 38.460 0.023 0.000 0.978 14 Y HN -0.047 nan 8.280 nan 0.000 0.513 15 F N 0.633 120.591 119.950 0.013 0.000 2.811 15 F HA 0.061 4.588 4.527 -0.000 0.000 0.301 15 F C 1.183 176.956 175.800 -0.046 0.000 1.151 15 F CA 0.953 58.920 58.000 -0.055 0.000 1.412 15 F CB -0.632 38.383 39.000 0.025 0.000 1.113 15 F HN 0.142 nan 8.300 nan 0.000 0.579 16 N N 0.198 118.944 118.700 0.078 0.000 2.725 16 N HA -0.232 4.508 4.740 0.000 0.000 0.251 16 N C 0.269 175.807 175.510 0.048 0.000 1.031 16 N CA 0.185 53.252 53.050 0.027 0.000 0.720 16 N CB -0.626 37.896 38.487 0.058 0.000 0.930 16 N HN 0.270 nan 8.380 nan 0.000 0.543 17 A N -0.215 122.639 122.820 0.057 0.000 2.708 17 A HA 0.479 4.799 4.320 0.000 0.000 0.293 17 A C 1.341 178.914 177.584 -0.019 0.000 1.303 17 A CA 0.475 52.543 52.037 0.052 0.000 0.949 17 A CB 0.145 19.197 19.000 0.087 0.000 1.121 17 A HN 0.487 nan 8.150 nan 0.000 0.542 18 G N -0.972 107.739 108.800 -0.148 0.000 3.575 18 G HA2 0.256 4.216 3.960 0.000 0.000 0.273 18 G HA3 0.256 4.216 3.960 0.000 0.000 0.273 18 G C 0.131 174.919 174.900 -0.187 0.000 1.053 18 G CA -0.178 44.829 45.100 -0.155 0.000 0.803 18 G HN 0.515 nan 8.290 nan 0.000 0.528 19 H N 0.794 119.882 119.070 0.031 0.000 2.525 19 H HA 0.154 4.710 4.556 -0.000 0.000 0.339 19 H C 1.665 177.003 175.328 0.017 0.000 1.109 19 H CA 0.345 56.407 56.048 0.022 0.000 1.352 19 H CB 1.915 31.689 29.762 0.021 0.000 1.461 19 H HN 0.219 nan 8.280 nan 0.000 0.533 20 S N 1.147 116.935 115.700 0.145 0.000 2.440 20 S HA -0.202 4.268 4.470 0.000 0.000 0.240 20 S C 1.186 175.823 174.600 0.062 0.000 1.014 20 S CA 1.419 59.665 58.200 0.077 0.000 0.980 20 S CB -0.103 63.132 63.200 0.057 0.000 0.775 20 S HN 0.761 nan 8.310 nan 0.000 0.499 21 D N 1.028 121.474 120.400 0.075 0.000 2.355 21 D HA 0.027 4.668 4.640 0.000 0.000 0.218 21 D C 1.778 178.105 176.300 0.046 0.000 1.004 21 D CA 0.417 54.444 54.000 0.046 0.000 0.880 21 D CB -0.363 40.455 40.800 0.030 0.000 0.911 21 D HN 0.404 nan 8.370 nan 0.000 0.528 22 V N 1.094 121.047 119.914 0.065 0.000 2.515 22 V HA -0.104 4.016 4.120 0.000 0.000 0.250 22 V C 2.425 178.529 176.094 0.016 0.000 1.058 22 V CA 1.763 64.091 62.300 0.047 0.000 1.064 22 V CB -0.639 31.216 31.823 0.054 0.000 0.675 22 V HN 0.315 nan 8.190 nan 0.000 0.461 23 A N -0.627 122.203 122.820 0.016 0.000 2.178 23 A HA -0.087 4.233 4.320 0.000 0.000 0.218 23 A C 0.985 178.563 177.584 -0.009 0.000 1.157 23 A CA 0.823 52.861 52.037 0.000 0.000 0.689 23 A CB -0.640 18.364 19.000 0.006 0.000 0.787 23 A HN 0.646 nan 8.150 nan 0.000 0.465 24 D N 0.258 120.655 120.400 -0.005 0.000 2.378 24 D HA 0.118 4.758 4.640 0.000 0.000 0.238 24 D C -0.084 176.201 176.300 -0.025 0.000 1.180 24 D CA 0.613 54.606 54.000 -0.011 0.000 0.895 24 D CB -0.003 40.794 40.800 -0.005 0.000 1.192 24 D HN 0.336 nan 8.370 nan 0.000 0.438 25 N N 0.475 119.159 118.700 -0.027 0.000 2.681 25 N HA -0.145 4.595 4.740 0.000 0.000 0.259 25 N C 0.877 176.356 175.510 -0.051 0.000 1.066 25 N CA 0.667 53.695 53.050 -0.037 0.000 0.717 25 N CB -1.246 37.216 38.487 -0.041 0.000 0.885 25 N HN 0.785 nan 8.380 nan 0.000 0.547 26 G N -0.294 108.479 108.800 -0.044 0.000 2.629 26 G HA2 -0.322 3.638 3.960 0.000 0.000 0.335 26 G HA3 -0.322 3.638 3.960 0.000 0.000 0.335 26 G C 0.282 175.140 174.900 -0.070 0.000 1.347 26 G CA 1.320 46.390 45.100 -0.050 0.000 0.979 26 G HN 1.432 nan 8.290 nan 0.000 0.534 27 T N -2.897 111.604 114.554 -0.089 0.000 2.887 27 T HA 0.720 5.070 4.350 0.000 0.000 0.292 27 T C 1.323 175.894 174.700 -0.215 0.000 1.087 27 T CA -0.159 61.863 62.100 -0.130 0.000 1.009 27 T CB 1.831 70.647 68.868 -0.086 0.000 1.203 27 T HN 0.555 nan 8.240 nan 0.000 0.518 28 L N -0.761 120.232 121.223 -0.385 0.000 2.130 28 L HA 0.238 4.578 4.340 0.000 0.000 0.200 28 L C 1.708 178.226 176.870 -0.586 0.000 1.075 28 L CA 0.966 55.389 54.840 -0.695 0.000 0.768 28 L CB -0.242 40.994 42.059 -1.372 0.000 0.933 28 L HN 0.599 nan 8.230 nan 0.000 0.451 29 F N -2.155 117.726 119.950 -0.116 0.000 2.680 29 F HA 0.137 4.664 4.527 -0.000 0.000 0.290 29 F C 1.813 177.592 175.800 -0.035 0.000 1.114 29 F CA -0.333 57.617 58.000 -0.082 0.000 1.333 29 F CB -0.650 38.300 39.000 -0.082 0.000 1.091 29 F HN -0.190 nan 8.300 nan 0.000 0.606 30 L N 0.957 122.249 121.223 0.115 0.000 1.990 30 L HA -0.109 4.231 4.340 0.000 0.000 0.213 30 L C 2.702 179.596 176.870 0.040 0.000 1.072 30 L CA 2.252 57.133 54.840 0.069 0.000 0.755 30 L CB -1.637 40.439 42.059 0.029 0.000 0.889 30 L HN 0.252 nan 8.230 nan 0.000 0.432 31 G N -0.870 107.939 108.800 0.015 0.000 2.418 31 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 31 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 31 G C 1.708 176.615 174.900 0.013 0.000 1.158 31 G CA 0.912 46.010 45.100 -0.003 0.000 0.771 31 G HN 0.371 nan 8.290 nan 0.000 0.545 32 I N 0.395 121.009 120.570 0.073 0.000 2.179 32 I HA -0.137 4.033 4.170 0.000 0.000 0.242 32 I C 2.664 178.897 176.117 0.193 0.000 1.088 32 I CA 0.761 62.158 61.300 0.160 0.000 1.357 32 I CB -0.232 37.892 38.000 0.206 0.000 1.051 32 I HN 0.111 nan 8.210 nan 0.000 0.409 33 L N 0.585 121.899 121.223 0.150 0.000 2.191 33 L HA -0.215 4.125 4.340 0.000 0.000 0.212 33 L C 2.531 179.440 176.870 0.065 0.000 1.103 33 L CA 1.221 56.140 54.840 0.132 0.000 0.769 33 L CB -0.484 41.627 42.059 0.086 0.000 0.908 33 L HN 0.253 nan 8.230 nan 0.000 0.438 34 K N 0.016 120.418 120.400 0.003 0.000 2.228 34 K HA -0.091 4.229 4.320 0.000 0.000 0.202 34 K C 1.687 178.185 176.600 -0.171 0.000 1.051 34 K CA 0.767 57.018 56.287 -0.059 0.000 0.960 34 K CB 0.174 32.640 32.500 -0.056 0.000 0.743 34 K HN 0.271 nan 8.250 nan 0.000 0.458 35 N N -0.042 118.473 118.700 -0.309 0.000 2.396 35 N HA -0.095 4.645 4.740 0.000 0.000 0.180 35 N C -0.626 174.231 175.510 -1.090 0.000 1.028 35 N CA 0.786 53.387 53.050 -0.748 0.000 0.893 35 N CB 0.107 37.993 38.487 -1.002 0.000 0.967 35 N HN 0.195 nan 8.380 nan 0.000 0.440 36 W N 0.359 121.660 121.300 0.001 0.000 2.424 36 W HA 0.440 5.100 4.660 0.000 0.000 0.318 36 W C 0.882 177.401 176.519 -0.000 0.000 1.016 36 W CA -0.853 56.493 57.345 0.001 0.000 1.268 36 W CB 1.290 30.751 29.460 0.002 0.000 1.297 36 W HN -0.369 nan 8.180 nan 0.000 0.428 37 K N 0.826 121.313 120.400 0.146 0.000 2.370 37 K HA 0.071 4.391 4.320 0.000 0.000 0.194 37 K C 0.535 177.194 176.600 0.099 0.000 1.070 37 K CA 0.157 56.498 56.287 0.090 0.000 0.998 37 K CB 0.275 32.794 32.500 0.032 0.000 0.911 37 K HN 0.416 nan 8.250 nan 0.000 0.533 38 E N 2.022 122.301 120.200 0.132 0.000 2.376 38 E HA -0.085 4.265 4.350 0.000 0.000 0.266 38 E C 0.681 177.331 176.600 0.083 0.000 1.009 38 E CA 0.229 56.687 56.400 0.097 0.000 0.902 38 E CB 1.178 30.942 29.700 0.107 0.000 0.972 38 E HN 0.038 nan 8.360 nan 0.000 0.439 39 E N 2.682 122.912 120.200 0.049 0.000 2.086 39 E HA -0.207 4.143 4.350 0.000 0.000 0.200 39 E C 1.591 178.207 176.600 0.026 0.000 1.012 39 E CA 2.198 58.618 56.400 0.033 0.000 0.812 39 E CB -0.063 29.645 29.700 0.013 0.000 0.743 39 E HN 0.446 nan 8.360 nan 0.000 0.453 40 S N 0.362 116.073 115.700 0.018 0.000 2.356 40 S HA -0.152 4.318 4.470 0.000 0.000 0.223 40 S C 1.443 176.035 174.600 -0.012 0.000 1.032 40 S CA 1.286 59.486 58.200 0.001 0.000 1.005 40 S CB -0.431 62.767 63.200 -0.004 0.000 0.867 40 S HN 0.388 nan 8.310 nan 0.000 0.449 41 D N 1.004 121.403 120.400 -0.002 0.000 2.144 41 D HA -0.053 4.587 4.640 0.000 0.000 0.199 41 D C 2.137 178.418 176.300 -0.032 0.000 0.984 41 D CA 0.846 54.804 54.000 -0.069 0.000 0.834 41 D CB -0.231 40.576 40.800 0.012 0.000 0.955 41 D HN 0.336 nan 8.370 nan 0.000 0.465 42 R N 0.616 121.156 120.500 0.067 0.000 2.073 42 R HA -0.066 4.274 4.340 0.000 0.000 0.234 42 R C 2.163 178.496 176.300 0.055 0.000 1.134 42 R CA 0.814 56.964 56.100 0.084 0.000 0.952 42 R CB 0.008 30.361 30.300 0.089 0.000 0.850 42 R HN 0.041 nan 8.270 nan 0.000 0.433 43 K N 0.880 121.311 120.400 0.052 0.000 2.097 43 K HA -0.101 4.219 4.320 0.000 0.000 0.206 43 K C 2.076 178.729 176.600 0.088 0.000 1.049 43 K CA 1.195 57.537 56.287 0.092 0.000 0.933 43 K CB -0.347 32.167 32.500 0.023 0.000 0.717 43 K HN 0.258 nan 8.250 nan 0.000 0.442 44 I N 0.821 121.397 120.570 0.010 0.000 2.163 44 I HA -0.301 3.869 4.170 0.000 0.000 0.243 44 I C 2.306 178.404 176.117 -0.032 0.000 1.085 44 I CA 1.135 62.421 61.300 -0.023 0.000 1.347 44 I CB -0.228 37.707 38.000 -0.108 0.000 1.044 44 I HN 0.103 nan 8.210 nan 0.000 0.408 45 M N -0.246 119.317 119.600 -0.062 0.000 2.123 45 M HA -0.153 4.327 4.480 0.000 0.000 0.263 45 M C 2.282 178.534 176.300 -0.079 0.000 1.069 45 M CA 1.665 56.928 55.300 -0.061 0.000 1.133 45 M CB -1.257 31.329 32.600 -0.024 0.000 1.356 45 M HN 0.269 nan 8.290 nan 0.000 0.415 46 Q N -0.413 119.345 119.800 -0.070 0.000 2.135 46 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 46 Q C 2.300 178.077 176.000 -0.371 0.000 0.981 46 Q CA 1.862 57.527 55.803 -0.229 0.000 0.856 46 Q CB -0.307 28.349 28.738 -0.138 0.000 0.902 46 Q HN 0.474 nan 8.270 nan 0.000 0.425 47 S N 0.212 115.895 115.700 -0.028 0.000 2.370 47 S HA -0.203 4.267 4.470 0.000 0.000 0.226 47 S C 1.923 176.571 174.600 0.081 0.000 1.033 47 S CA 1.161 59.465 58.200 0.174 0.000 1.011 47 S CB 0.009 63.443 63.200 0.389 0.000 0.852 47 S HN 0.299 nan 8.310 nan 0.000 0.457 48 Q N 0.370 120.170 119.800 -0.001 0.000 2.167 48 Q HA 0.076 4.416 4.340 0.000 0.000 0.202 48 Q C 2.231 178.169 176.000 -0.104 0.000 0.970 48 Q CA 1.064 56.857 55.803 -0.017 0.000 0.855 48 Q CB -0.434 28.293 28.738 -0.019 0.000 0.911 48 Q HN 0.636 nan 8.270 nan 0.000 0.438 49 I N -0.259 120.146 120.570 -0.275 0.000 2.286 49 I HA -0.199 3.971 4.170 0.000 0.000 0.245 49 I C 2.230 178.134 176.117 -0.354 0.000 1.104 49 I CA 0.545 61.524 61.300 -0.534 0.000 1.397 49 I CB -0.172 37.373 38.000 -0.757 0.000 1.072 49 I HN -0.062 nan 8.210 nan 0.000 0.417 50 V N 0.858 120.510 119.914 -0.437 0.000 2.343 50 V HA -0.261 3.859 4.120 0.000 0.000 0.247 50 V C 2.633 178.507 176.094 -0.367 0.000 1.051 50 V CA 2.245 64.209 62.300 -0.560 0.000 1.036 50 V CB -0.742 30.376 31.823 -1.176 0.000 0.654 50 V HN 0.600 nan 8.190 nan 0.000 0.451 51 S N -0.106 115.581 115.700 -0.023 0.000 2.402 51 S HA -0.221 4.249 4.470 0.000 0.000 0.229 51 S C 1.935 176.567 174.600 0.055 0.000 1.021 51 S CA 1.507 59.781 58.200 0.124 0.000 0.974 51 S CB -0.792 62.474 63.200 0.109 0.000 0.800 51 S HN 0.547 nan 8.310 nan 0.000 0.484 52 F N 1.706 121.569 119.950 -0.144 0.000 2.075 52 F HA -0.062 4.465 4.527 0.000 0.000 0.297 52 F C 2.115 177.774 175.800 -0.235 0.000 1.113 52 F CA 1.326 59.213 58.000 -0.188 0.000 1.218 52 F CB -0.536 38.296 39.000 -0.281 0.000 0.984 52 F HN 0.094 nan 8.300 nan 0.000 0.472 53 Y N -0.657 119.587 120.300 -0.093 0.000 2.224 53 Y HA -0.221 4.329 4.550 0.000 0.000 0.289 53 Y C 2.319 177.981 175.900 -0.396 0.000 1.146 53 Y CA 1.525 59.374 58.100 -0.418 0.000 1.182 53 Y CB -0.964 37.275 38.460 -0.369 0.000 0.983 53 Y HN 0.059 nan 8.280 nan 0.000 0.524 54 F N 0.346 120.268 119.950 -0.046 0.000 2.134 54 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 54 F C 2.360 178.180 175.800 0.033 0.000 1.097 54 F CA 1.259 59.324 58.000 0.108 0.000 1.264 54 F CB -0.996 38.141 39.000 0.227 0.000 1.001 54 F HN 0.028 nan 8.300 nan 0.000 0.479 55 K N 0.213 120.683 120.400 0.117 0.000 2.057 55 K HA -0.176 4.144 4.320 0.000 0.000 0.206 55 K C 2.153 178.725 176.600 -0.046 0.000 1.050 55 K CA 0.908 57.199 56.287 0.005 0.000 0.935 55 K CB -0.375 32.069 32.500 -0.094 0.000 0.715 55 K HN 0.169 nan 8.250 nan 0.000 0.439 56 L N 0.649 121.724 121.223 -0.247 0.000 2.017 56 L HA -0.123 4.217 4.340 0.000 0.000 0.208 56 L C 1.846 178.849 176.870 0.221 0.000 1.073 56 L CA 1.732 56.479 54.840 -0.156 0.000 0.745 56 L CB -0.612 41.175 42.059 -0.453 0.000 0.894 56 L HN 0.099 nan 8.230 nan 0.000 0.432 57 F N 0.426 120.495 119.950 0.199 0.000 2.171 57 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 57 F C 2.584 178.519 175.800 0.226 0.000 1.090 57 F CA 1.438 59.570 58.000 0.220 0.000 1.293 57 F CB -1.166 37.931 39.000 0.161 0.000 1.013 57 F HN 0.178 nan 8.300 nan 0.000 0.486 58 K N 0.381 120.987 120.400 0.344 0.000 2.097 58 K HA -0.196 4.124 4.320 0.000 0.000 0.206 58 K C 1.357 178.076 176.600 0.199 0.000 1.049 58 K CA 1.546 57.960 56.287 0.212 0.000 0.933 58 K CB -0.206 32.378 32.500 0.140 0.000 0.717 58 K HN 0.127 nan 8.250 nan 0.000 0.442 59 N N -0.520 118.331 118.700 0.251 0.000 2.571 59 N HA -0.048 4.692 4.740 0.000 0.000 0.189 59 N C -0.399 175.115 175.510 0.006 0.000 1.154 59 N CA 0.673 53.806 53.050 0.139 0.000 0.907 59 N CB 0.225 38.809 38.487 0.161 0.000 0.977 59 N HN 0.115 nan 8.380 nan 0.000 0.449 60 F N -0.715 119.339 119.950 0.173 0.000 2.811 60 F HA 0.211 4.738 4.527 0.000 0.000 0.342 60 F C 0.992 176.860 175.800 0.113 0.000 1.203 60 F CA -0.595 57.508 58.000 0.173 0.000 1.173 60 F CB 0.298 39.471 39.000 0.288 0.000 1.094 60 F HN -0.028 nan 8.300 nan 0.000 0.510 61 K N -1.043 119.473 120.400 0.193 0.000 2.574 61 K HA -0.018 4.302 4.320 0.000 0.000 0.193 61 K C 0.337 176.976 176.600 0.065 0.000 1.035 61 K CA 1.198 57.552 56.287 0.113 0.000 0.982 61 K CB 0.027 32.573 32.500 0.077 0.000 0.795 61 K HN 0.151 nan 8.250 nan 0.000 0.491 62 D N 1.602 122.040 120.400 0.063 0.000 2.262 62 D HA -0.039 4.601 4.640 0.000 0.000 0.212 62 D C -0.308 176.018 176.300 0.043 0.000 0.964 62 D CA 0.482 54.502 54.000 0.033 0.000 0.875 62 D CB -0.016 40.788 40.800 0.007 0.000 0.996 62 D HN 0.211 nan 8.370 nan 0.000 0.497 63 D N 2.350 122.800 120.400 0.083 0.000 2.356 63 D HA -0.006 4.634 4.640 0.000 0.000 0.272 63 D C 1.295 177.588 176.300 -0.012 0.000 1.337 63 D CA 0.314 54.353 54.000 0.065 0.000 0.970 63 D CB 0.742 41.622 40.800 0.133 0.000 1.092 63 D HN 0.195 nan 8.370 nan 0.000 0.516 64 Q N 1.201 120.990 119.800 -0.019 0.000 2.119 64 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 64 Q C 2.043 177.996 176.000 -0.079 0.000 0.972 64 Q CA 1.247 57.027 55.803 -0.038 0.000 0.847 64 Q CB -0.058 28.668 28.738 -0.021 0.000 0.903 64 Q HN 0.520 nan 8.270 nan 0.000 0.433 65 S N 1.414 117.053 115.700 -0.101 0.000 2.402 65 S HA -0.173 4.297 4.470 0.000 0.000 0.233 65 S C 1.891 176.355 174.600 -0.227 0.000 1.030 65 S CA 1.485 59.601 58.200 -0.140 0.000 1.003 65 S CB -0.636 62.493 63.200 -0.117 0.000 0.813 65 S HN 0.600 nan 8.310 nan 0.000 0.477 66 I N -2.509 117.860 120.570 -0.335 0.000 4.018 66 I HA 0.392 4.562 4.170 0.000 0.000 0.337 66 I C 2.030 178.034 176.117 -0.187 0.000 1.327 66 I CA -0.169 60.937 61.300 -0.324 0.000 1.100 66 I CB -0.080 37.604 38.000 -0.526 0.000 1.025 66 I HN 0.027 nan 8.210 nan 0.000 0.396 67 Q N 2.475 122.193 119.800 -0.138 0.000 2.135 67 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 67 Q C 2.173 178.107 176.000 -0.109 0.000 0.981 67 Q CA 1.925 57.667 55.803 -0.102 0.000 0.856 67 Q CB -0.236 28.462 28.738 -0.067 0.000 0.902 67 Q HN 0.628 nan 8.270 nan 0.000 0.425 68 K N -0.937 119.404 120.400 -0.098 0.000 2.097 68 K HA -0.083 4.237 4.320 0.000 0.000 0.205 68 K C 2.061 178.603 176.600 -0.097 0.000 1.050 68 K CA 1.388 57.624 56.287 -0.086 0.000 0.938 68 K CB -0.052 32.405 32.500 -0.071 0.000 0.718 68 K HN 0.119 nan 8.250 nan 0.000 0.442 69 S N 0.527 116.161 115.700 -0.110 0.000 2.356 69 S HA -0.121 4.349 4.470 0.000 0.000 0.223 69 S C 1.960 176.457 174.600 -0.172 0.000 1.032 69 S CA 1.379 59.515 58.200 -0.107 0.000 1.005 69 S CB -0.198 62.948 63.200 -0.089 0.000 0.867 69 S HN 0.136 nan 8.310 nan 0.000 0.449 70 V N 1.822 121.578 119.914 -0.263 0.000 2.287 70 V HA -0.211 3.909 4.120 0.000 0.000 0.248 70 V C 2.305 178.190 176.094 -0.348 0.000 1.053 70 V CA 1.830 63.831 62.300 -0.499 0.000 1.027 70 V CB -0.725 30.800 31.823 -0.496 0.000 0.646 70 V HN 0.481 nan 8.190 nan 0.000 0.447 71 E N -0.323 119.760 120.200 -0.194 0.000 2.110 71 E HA -0.190 4.160 4.350 0.000 0.000 0.193 71 E C 2.282 178.851 176.600 -0.052 0.000 0.988 71 E CA 1.806 58.138 56.400 -0.113 0.000 0.804 71 E CB -0.263 29.390 29.700 -0.079 0.000 0.745 71 E HN 0.583 nan 8.360 nan 0.000 0.458 72 T N 1.133 115.665 114.554 -0.037 0.000 2.777 72 T HA -0.098 4.252 4.350 0.000 0.000 0.266 72 T C 1.781 176.579 174.700 0.163 0.000 1.040 72 T CA 0.670 62.807 62.100 0.062 0.000 1.141 72 T CB -0.015 68.862 68.868 0.015 0.000 0.868 72 T HN 0.055 nan 8.240 nan 0.000 0.444 73 I N 1.577 122.169 120.570 0.037 0.000 2.179 73 I HA -0.105 4.065 4.170 0.000 0.000 0.242 73 I C 2.265 178.421 176.117 0.065 0.000 1.088 73 I CA 1.483 62.802 61.300 0.032 0.000 1.357 73 I CB -1.022 36.939 38.000 -0.066 0.000 1.051 73 I HN 0.282 nan 8.210 nan 0.000 0.409 74 K N 0.350 120.776 120.400 0.043 0.000 2.103 74 K HA -0.246 4.074 4.320 0.000 0.000 0.207 74 K C 2.035 178.720 176.600 0.142 0.000 1.048 74 K CA 1.538 57.909 56.287 0.139 0.000 0.930 74 K CB -0.124 32.363 32.500 -0.022 0.000 0.716 74 K HN 0.152 nan 8.250 nan 0.000 0.444 75 E N 1.692 121.955 120.200 0.106 0.000 2.106 75 E HA -0.212 4.138 4.350 0.000 0.000 0.192 75 E C 1.511 178.167 176.600 0.093 0.000 0.984 75 E CA 1.672 58.149 56.400 0.128 0.000 0.806 75 E CB -0.255 29.540 29.700 0.158 0.000 0.750 75 E HN 0.218 nan 8.360 nan 0.000 0.458 76 D N -0.928 119.459 120.400 -0.021 0.000 2.144 76 D HA -0.140 4.500 4.640 0.000 0.000 0.199 76 D C 1.904 178.107 176.300 -0.160 0.000 0.984 76 D CA 1.367 55.133 54.000 -0.391 0.000 0.834 76 D CB -0.016 40.248 40.800 -0.894 0.000 0.955 76 D HN 0.264 nan 8.370 nan 0.000 0.465 77 M N -0.291 119.304 119.600 -0.008 0.000 2.200 77 M HA -0.083 4.397 4.480 0.000 0.000 0.265 77 M C 1.718 178.136 176.300 0.197 0.000 1.066 77 M CA 0.717 56.054 55.300 0.061 0.000 1.127 77 M CB -0.134 32.566 32.600 0.166 0.000 1.379 77 M HN 0.027 nan 8.290 nan 0.000 0.420 78 N N 0.274 119.154 118.700 0.301 0.000 2.120 78 N HA -0.117 4.623 4.740 0.000 0.000 0.188 78 N C 1.731 177.377 175.510 0.228 0.000 1.024 78 N CA 1.302 54.586 53.050 0.390 0.000 0.852 78 N CB -0.557 38.077 38.487 0.246 0.000 1.003 78 N HN 0.179 nan 8.380 nan 0.000 0.424 79 V N 1.708 121.689 119.914 0.111 0.000 2.270 79 V HA -0.144 3.976 4.120 0.000 0.000 0.245 79 V C 2.209 178.314 176.094 0.018 0.000 1.043 79 V CA 1.432 63.765 62.300 0.055 0.000 1.014 79 V CB -0.224 31.613 31.823 0.024 0.000 0.645 79 V HN 0.212 nan 8.190 nan 0.000 0.447 80 K N -0.865 119.523 120.400 -0.019 0.000 2.076 80 K HA -0.004 4.316 4.320 0.000 0.000 0.204 80 K C 1.993 178.577 176.600 -0.028 0.000 1.051 80 K CA 1.310 57.575 56.287 -0.038 0.000 0.949 80 K CB -0.516 31.939 32.500 -0.075 0.000 0.726 80 K HN 0.459 nan 8.250 nan 0.000 0.443 81 F N -0.054 119.735 119.950 -0.268 0.000 2.262 81 F HA 0.081 4.608 4.527 -0.000 0.000 0.292 81 F C 1.337 176.828 175.800 -0.514 0.000 1.081 81 F CA 0.534 58.251 58.000 -0.473 0.000 1.355 81 F CB 0.136 38.677 39.000 -0.766 0.000 1.069 81 F HN -0.182 nan 8.300 nan 0.000 0.506 82 F N 0.470 120.366 119.950 -0.091 0.000 2.727 82 F HA 0.209 4.736 4.527 0.000 0.000 0.302 82 F C 1.270 177.005 175.800 -0.109 0.000 1.097 82 F CA 0.233 58.134 58.000 -0.164 0.000 1.330 82 F CB -1.259 37.712 39.000 -0.048 0.000 1.084 82 F HN 0.076 nan 8.300 nan 0.000 0.578 83 N N 0.721 119.443 118.700 0.036 0.000 2.725 83 N HA -0.325 4.415 4.740 0.000 0.000 0.249 83 N C 0.276 175.819 175.510 0.055 0.000 1.103 83 N CA 0.466 53.529 53.050 0.021 0.000 0.707 83 N CB -0.710 37.768 38.487 -0.015 0.000 1.043 83 N HN 0.178 nan 8.380 nan 0.000 0.553 84 S N -1.588 114.170 115.700 0.098 0.000 3.380 84 S HA -0.238 4.232 4.470 0.000 0.000 0.300 84 S C -0.221 174.414 174.600 0.059 0.000 1.255 84 S CA 1.019 59.268 58.200 0.081 0.000 0.963 84 S CB -1.091 62.141 63.200 0.053 0.000 1.106 84 S HN 0.722 nan 8.310 nan 0.000 0.629 85 N N 1.548 120.289 118.700 0.068 0.000 2.437 85 N HA 0.198 4.938 4.740 0.000 0.000 0.243 85 N C 0.806 176.315 175.510 -0.002 0.000 1.041 85 N CA -0.124 52.946 53.050 0.033 0.000 0.940 85 N CB 0.874 39.382 38.487 0.035 0.000 1.133 85 N HN 0.501 nan 8.380 nan 0.000 0.506 86 K N 3.369 123.759 120.400 -0.016 0.000 2.103 86 K HA -0.193 4.127 4.320 0.000 0.000 0.207 86 K C 1.378 177.940 176.600 -0.063 0.000 1.048 86 K CA 1.271 57.529 56.287 -0.048 0.000 0.930 86 K CB 0.202 32.685 32.500 -0.028 0.000 0.716 86 K HN 0.247 nan 8.250 nan 0.000 0.444 87 K N 1.650 122.030 120.400 -0.033 0.000 2.097 87 K HA -0.116 4.204 4.320 0.000 0.000 0.205 87 K C 1.904 178.488 176.600 -0.026 0.000 1.050 87 K CA 1.562 57.836 56.287 -0.023 0.000 0.938 87 K CB -0.095 32.402 32.500 -0.004 0.000 0.718 87 K HN 0.085 nan 8.250 nan 0.000 0.442 88 K N 0.196 120.583 120.400 -0.022 0.000 2.057 88 K HA -0.131 4.189 4.320 0.000 0.000 0.207 88 K C 2.311 178.849 176.600 -0.103 0.000 1.049 88 K CA 1.286 57.581 56.287 0.013 0.000 0.931 88 K CB -0.124 32.423 32.500 0.079 0.000 0.714 88 K HN 0.076 nan 8.250 nan 0.000 0.440 89 R N 0.521 120.790 120.500 -0.385 0.000 2.092 89 R HA -0.128 4.212 4.340 0.000 0.000 0.231 89 R C 1.359 177.496 176.300 -0.271 0.000 1.119 89 R CA 1.827 57.421 56.100 -0.843 0.000 0.970 89 R CB -0.100 29.706 30.300 -0.824 0.000 0.864 89 R HN 0.262 nan 8.270 nan 0.000 0.440 90 D N 0.638 120.957 120.400 -0.136 0.000 2.117 90 D HA -0.139 4.501 4.640 0.000 0.000 0.198 90 D C 1.420 177.716 176.300 -0.007 0.000 0.982 90 D CA 1.140 55.110 54.000 -0.050 0.000 0.828 90 D CB -0.290 40.485 40.800 -0.041 0.000 0.967 90 D HN 0.216 nan 8.370 nan 0.000 0.464 91 D N -0.031 120.377 120.400 0.015 0.000 2.117 91 D HA -0.132 4.508 4.640 0.000 0.000 0.197 91 D C 1.812 178.155 176.300 0.072 0.000 0.987 91 D CA 0.363 54.386 54.000 0.038 0.000 0.829 91 D CB -0.500 40.337 40.800 0.062 0.000 0.961 91 D HN 0.162 nan 8.370 nan 0.000 0.460 92 F N 1.899 121.845 119.950 -0.008 0.000 2.069 92 F HA -0.197 4.330 4.527 0.000 0.000 0.298 92 F C 2.143 177.964 175.800 0.036 0.000 1.113 92 F CA 1.668 59.715 58.000 0.078 0.000 1.214 92 F CB -0.081 39.064 39.000 0.242 0.000 0.978 92 F HN -0.069 nan 8.300 nan 0.000 0.474 93 E N 0.017 120.354 120.200 0.228 0.000 2.153 93 E HA -0.258 4.092 4.350 0.000 0.000 0.194 93 E C 2.171 178.701 176.600 -0.117 0.000 0.988 93 E CA 1.193 57.654 56.400 0.102 0.000 0.811 93 E CB -0.250 29.537 29.700 0.146 0.000 0.746 93 E HN 0.445 nan 8.360 nan 0.000 0.466 94 K N 1.065 121.365 120.400 -0.167 0.000 2.026 94 K HA -0.144 4.176 4.320 0.000 0.000 0.208 94 K C 2.184 178.344 176.600 -0.733 0.000 1.048 94 K CA 0.897 56.973 56.287 -0.353 0.000 0.929 94 K CB -0.047 32.309 32.500 -0.241 0.000 0.713 94 K HN 0.070 nan 8.250 nan 0.000 0.439 95 L N 0.682 121.583 121.223 -0.538 0.000 2.012 95 L HA -0.208 4.132 4.340 0.000 0.000 0.210 95 L C 2.670 179.294 176.870 -0.411 0.000 1.073 95 L CA 2.023 56.563 54.840 -0.500 0.000 0.748 95 L CB -1.089 40.832 42.059 -0.230 0.000 0.891 95 L HN 0.442 nan 8.230 nan 0.000 0.431 96 T N -3.839 110.483 114.554 -0.386 0.000 2.962 96 T HA -0.106 4.244 4.350 0.000 0.000 0.270 96 T C 1.537 176.146 174.700 -0.152 0.000 1.088 96 T CA 1.086 63.030 62.100 -0.260 0.000 1.127 96 T CB -0.316 68.395 68.868 -0.261 0.000 0.883 96 T HN 0.263 nan 8.240 nan 0.000 0.493 97 N N 0.118 118.693 118.700 -0.208 0.000 2.353 97 N HA 0.087 4.827 4.740 0.000 0.000 0.185 97 N C -0.582 174.917 175.510 -0.019 0.000 1.098 97 N CA 0.027 53.013 53.050 -0.107 0.000 0.872 97 N CB -0.089 38.336 38.487 -0.103 0.000 0.970 97 N HN 0.420 nan 8.380 nan 0.000 0.467 98 Y N 1.429 121.717 120.300 -0.019 0.000 2.620 98 Y HA -0.002 4.548 4.550 0.000 0.000 0.330 98 Y C 1.174 177.068 175.900 -0.011 0.000 1.186 98 Y CA -0.660 57.432 58.100 -0.014 0.000 1.467 98 Y CB 0.241 38.690 38.460 -0.017 0.000 1.262 98 Y HN -0.229 nan 8.280 nan 0.000 0.550 99 S N 2.730 118.531 115.700 0.168 0.000 2.475 99 S HA 0.310 4.780 4.470 0.000 0.000 0.281 99 S C 0.892 175.525 174.600 0.056 0.000 1.198 99 S CA -0.706 57.545 58.200 0.085 0.000 1.063 99 S CB 0.355 63.591 63.200 0.060 0.000 0.972 99 S HN 0.579 nan 8.310 nan 0.000 0.486 100 V N 3.205 123.145 119.914 0.044 0.000 3.141 100 V HA 0.033 4.153 4.120 0.000 0.000 0.265 100 V C 1.900 178.003 176.094 0.015 0.000 1.126 100 V CA 1.664 63.979 62.300 0.025 0.000 1.141 100 V CB -1.619 30.219 31.823 0.024 0.000 0.743 100 V HN 0.961 nan 8.190 nan 0.000 0.492 101 T N -3.193 111.371 114.554 0.018 0.000 3.065 101 T HA 0.043 4.393 4.350 0.000 0.000 0.252 101 T C 0.804 175.510 174.700 0.009 0.000 1.099 101 T CA 0.400 62.507 62.100 0.012 0.000 1.063 101 T CB -0.335 68.541 68.868 0.014 0.000 0.948 101 T HN 0.526 nan 8.240 nan 0.000 0.506 102 D N 1.537 121.943 120.400 0.010 0.000 2.346 102 D HA 0.060 4.700 4.640 0.000 0.000 0.260 102 D C 1.180 177.477 176.300 -0.005 0.000 1.252 102 D CA -0.228 53.774 54.000 0.005 0.000 0.895 102 D CB 0.875 41.681 40.800 0.009 0.000 1.097 102 D HN 0.205 nan 8.370 nan 0.000 0.489 103 L N 5.104 126.325 121.223 -0.004 0.000 2.081 103 L HA -0.254 4.086 4.340 0.000 0.000 0.212 103 L C 1.837 178.698 176.870 -0.014 0.000 1.080 103 L CA 1.205 56.041 54.840 -0.007 0.000 0.754 103 L CB -0.085 41.971 42.059 -0.004 0.000 0.893 103 L HN 0.447 nan 8.230 nan 0.000 0.433 104 N N -0.808 117.881 118.700 -0.018 0.000 2.171 104 N HA -0.144 4.596 4.740 0.000 0.000 0.184 104 N C 1.789 177.271 175.510 -0.047 0.000 1.021 104 N CA 1.563 54.596 53.050 -0.028 0.000 0.854 104 N CB -0.235 38.236 38.487 -0.026 0.000 0.994 104 N HN 0.239 nan 8.380 nan 0.000 0.426 105 V N 2.112 121.994 119.914 -0.054 0.000 2.343 105 V HA -0.238 3.882 4.120 0.000 0.000 0.247 105 V C 2.417 178.461 176.094 -0.084 0.000 1.051 105 V CA 1.554 63.795 62.300 -0.099 0.000 1.036 105 V CB -0.558 31.212 31.823 -0.088 0.000 0.654 105 V HN 0.307 nan 8.190 nan 0.000 0.451 106 Q N -0.462 119.311 119.800 -0.045 0.000 2.061 106 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 106 Q C 2.522 178.509 176.000 -0.021 0.000 0.984 106 Q CA 1.847 57.633 55.803 -0.029 0.000 0.846 106 Q CB -0.248 28.481 28.738 -0.014 0.000 0.902 106 Q HN 0.582 nan 8.270 nan 0.000 0.421 107 R N 0.588 121.078 120.500 -0.016 0.000 2.081 107 R HA -0.112 4.228 4.340 0.000 0.000 0.235 107 R C 2.199 178.510 176.300 0.020 0.000 1.131 107 R CA 1.264 57.367 56.100 0.006 0.000 0.960 107 R CB -0.108 30.194 30.300 0.004 0.000 0.856 107 R HN 0.176 nan 8.270 nan 0.000 0.436 108 K N 0.331 120.716 120.400 -0.025 0.000 2.057 108 K HA -0.054 4.266 4.320 0.000 0.000 0.206 108 K C 2.192 178.783 176.600 -0.016 0.000 1.050 108 K CA 1.258 57.523 56.287 -0.036 0.000 0.935 108 K CB -0.123 32.313 32.500 -0.105 0.000 0.715 108 K HN 0.126 nan 8.250 nan 0.000 0.439 109 A N 1.748 124.538 122.820 -0.050 0.000 1.877 109 A HA -0.161 4.159 4.320 0.000 0.000 0.216 109 A C 2.077 179.659 177.584 -0.002 0.000 1.186 109 A CA 1.282 53.294 52.037 -0.042 0.000 0.620 109 A CB -0.463 18.505 19.000 -0.054 0.000 0.822 109 A HN 0.092 nan 8.150 nan 0.000 0.443 110 I N -0.535 120.039 120.570 0.006 0.000 2.286 110 I HA -0.219 3.951 4.170 0.000 0.000 0.248 110 I C 2.257 178.380 176.117 0.011 0.000 1.115 110 I CA 2.073 63.375 61.300 0.004 0.000 1.392 110 I CB -1.727 36.273 38.000 0.002 0.000 1.065 110 I HN 0.579 nan 8.210 nan 0.000 0.418 111 H N 1.061 120.113 119.070 -0.031 0.000 2.387 111 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 111 H C 1.782 177.095 175.328 -0.025 0.000 1.090 111 H CA 1.581 57.613 56.048 -0.027 0.000 1.332 111 H CB 0.268 30.013 29.762 -0.029 0.000 1.386 111 H HN 0.361 nan 8.280 nan 0.000 0.516 112 E N -0.176 120.097 120.200 0.123 0.000 2.489 112 E HA -0.040 4.310 4.350 0.000 0.000 0.193 112 E C 1.628 178.241 176.600 0.021 0.000 1.057 112 E CA -0.067 56.378 56.400 0.075 0.000 0.866 112 E CB 0.261 29.990 29.700 0.048 0.000 0.916 112 E HN 0.327 nan 8.360 nan 0.000 0.500 113 L N 1.216 122.438 121.223 -0.002 0.000 2.013 113 L HA -0.234 4.106 4.340 0.000 0.000 0.212 113 L C 1.895 178.756 176.870 -0.015 0.000 1.073 113 L CA 1.784 56.617 54.840 -0.012 0.000 0.753 113 L CB -0.277 41.769 42.059 -0.023 0.000 0.890 113 L HN 0.167 nan 8.230 nan 0.000 0.432 114 I N -1.131 119.423 120.570 -0.028 0.000 2.286 114 I HA -0.319 3.851 4.170 0.000 0.000 0.248 114 I C 2.528 178.640 176.117 -0.009 0.000 1.115 114 I CA 1.529 62.814 61.300 -0.024 0.000 1.392 114 I CB -0.321 37.656 38.000 -0.038 0.000 1.065 114 I HN 0.452 nan 8.210 nan 0.000 0.418 115 Q N 0.713 120.513 119.800 0.001 0.000 2.123 115 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 115 Q C 2.258 178.265 176.000 0.011 0.000 0.966 115 Q CA 1.343 57.152 55.803 0.010 0.000 0.845 115 Q CB 0.146 28.898 28.738 0.023 0.000 0.907 115 Q HN 0.311 nan 8.270 nan 0.000 0.439 116 V N 0.541 120.461 119.914 0.010 0.000 2.295 116 V HA -0.308 3.812 4.120 0.000 0.000 0.246 116 V C 2.254 178.351 176.094 0.006 0.000 1.049 116 V CA 2.047 64.354 62.300 0.011 0.000 1.024 116 V CB -0.488 31.342 31.823 0.011 0.000 0.648 116 V HN 0.484 nan 8.190 nan 0.000 0.447 117 M N -0.075 119.526 119.600 0.001 0.000 2.149 117 M HA -0.181 4.299 4.480 0.000 0.000 0.261 117 M C 2.289 178.588 176.300 -0.001 0.000 1.064 117 M CA 2.178 57.476 55.300 -0.002 0.000 1.102 117 M CB -0.585 32.011 32.600 -0.007 0.000 1.369 117 M HN 0.392 nan 8.290 nan 0.000 0.408 118 A N -0.223 122.597 122.820 0.000 0.000 2.015 118 A HA -0.117 4.203 4.320 0.000 0.000 0.219 118 A C 1.985 179.571 177.584 0.004 0.000 1.163 118 A CA 1.286 53.324 52.037 0.001 0.000 0.646 118 A CB -0.401 18.600 19.000 0.002 0.000 0.806 118 A HN 0.400 nan 8.150 nan 0.000 0.448 119 E N -0.036 120.167 120.200 0.006 0.000 2.285 119 E HA -0.000 4.350 4.350 0.000 0.000 0.194 119 E C 1.874 178.478 176.600 0.007 0.000 0.997 119 E CA 0.395 56.800 56.400 0.009 0.000 0.845 119 E CB -0.216 29.492 29.700 0.014 0.000 0.782 119 E HN 0.684 nan 8.360 nan 0.000 0.491 120 L N 0.906 122.131 121.223 0.004 0.000 2.156 120 L HA -0.052 4.288 4.340 0.000 0.000 0.208 120 L C 1.146 178.015 176.870 -0.002 0.000 1.095 120 L CA 0.932 55.773 54.840 0.000 0.000 0.770 120 L CB -0.104 41.953 42.059 -0.003 0.000 0.914 120 L HN -0.003 nan 8.230 nan 0.000 0.439 121 S N -1.451 114.249 115.700 -0.001 0.000 2.130 121 S HA 0.412 4.882 4.470 0.000 0.000 0.165 121 S C -2.498 172.102 174.600 0.001 0.000 1.677 121 S CA -1.402 56.797 58.200 -0.001 0.000 1.227 121 S CB 0.476 63.675 63.200 -0.002 0.000 1.115 121 S HN -0.142 nan 8.310 nan 0.000 0.452 122 P HA 0.110 nan 4.420 nan 0.000 0.258 122 P C 1.136 178.437 177.300 0.002 0.000 1.172 122 P CA 0.211 63.313 63.100 0.003 0.000 0.762 122 P CB 0.402 32.104 31.700 0.003 0.000 0.764 123 A N 5.436 128.257 122.820 0.002 0.000 1.859 123 A HA -0.233 4.087 4.320 0.000 0.000 0.217 123 A C 2.102 179.687 177.584 0.002 0.000 1.198 123 A CA 2.228 54.266 52.037 0.002 0.000 0.629 123 A CB -1.590 17.411 19.000 0.002 0.000 0.830 123 A HN 0.522 nan 8.150 nan 0.000 0.446 124 A N -1.803 121.019 122.820 0.003 0.000 2.172 124 A HA -0.007 4.313 4.320 0.000 0.000 0.216 124 A C 1.851 179.436 177.584 0.002 0.000 1.154 124 A CA 1.954 53.992 52.037 0.002 0.000 0.701 124 A CB -0.240 18.762 19.000 0.003 0.000 0.789 124 A HN 0.397 nan 8.150 nan 0.000 0.465 125 K N -0.218 120.183 120.400 0.002 0.000 2.361 125 K HA 0.057 4.377 4.320 0.000 0.000 0.194 125 K C 0.611 177.212 176.600 0.002 0.000 1.032 125 K CA 0.817 57.106 56.287 0.002 0.000 1.048 125 K CB 0.164 32.665 32.500 0.002 0.000 0.842 125 K HN 0.476 nan 8.250 nan 0.000 0.526 126 T N -1.096 113.459 114.554 0.002 0.000 2.743 126 T HA 0.209 4.559 4.350 0.000 0.000 0.290 126 T C 1.077 175.778 174.700 0.002 0.000 0.908 126 T CA -0.475 61.627 62.100 0.002 0.000 1.092 126 T CB 1.003 69.872 68.868 0.001 0.000 0.882 126 T HN 0.202 nan 8.240 nan 0.000 0.531 127 G N 3.337 112.138 108.800 0.003 0.000 3.254 127 G HA2 -0.057 3.903 3.960 0.000 0.000 0.203 127 G HA3 -0.057 3.903 3.960 0.000 0.000 0.203 127 G C 0.405 175.307 174.900 0.003 0.000 1.228 127 G CA -0.367 44.735 45.100 0.003 0.000 1.202 127 G HN 0.749 nan 8.290 nan 0.000 0.504 128 K N -0.021 120.381 120.400 0.002 0.000 2.378 128 K HA 0.187 4.507 4.320 0.000 0.000 0.288 128 K C 1.132 177.733 176.600 0.002 0.000 1.057 128 K CA -0.086 56.203 56.287 0.002 0.000 0.971 128 K CB 0.796 33.297 32.500 0.002 0.000 0.975 128 K HN 0.213 nan 8.250 nan 0.000 0.475 129 R N 2.029 122.531 120.500 0.002 0.000 2.195 129 R HA 0.081 4.421 4.340 0.000 0.000 0.197 129 R C 0.125 176.426 176.300 0.002 0.000 0.990 129 R CA 0.662 56.763 56.100 0.002 0.000 1.048 129 R CB 0.469 30.771 30.300 0.002 0.000 0.997 129 R HN 0.377 nan 8.270 nan 0.000 0.502 130 K N 0.176 120.577 120.400 0.002 0.000 2.480 130 K HA 0.376 4.696 4.320 0.000 0.000 0.258 130 K C -0.783 175.818 176.600 0.001 0.000 0.990 130 K CA -0.951 55.337 56.287 0.002 0.000 0.857 130 K CB 2.270 34.771 32.500 0.002 0.000 1.384 130 K HN -0.151 nan 8.250 nan 0.000 0.446 131 R N 1.038 121.539 120.500 0.001 0.000 2.537 131 R HA 0.141 4.481 4.340 0.000 0.000 0.280 131 R C -0.005 176.295 176.300 0.001 0.000 1.058 131 R CA 0.152 56.253 56.100 0.001 0.000 1.057 131 R CB 0.741 31.041 30.300 0.001 0.000 0.973 131 R HN 0.627 nan 8.270 nan 0.000 0.438 132 S N 0.000 115.701 115.700 0.001 0.000 2.498 132 S HA 0.000 4.470 4.470 0.000 0.000 0.327 132 S CA 0.000 58.201 58.200 0.001 0.000 1.107 132 S CB 0.000 63.201 63.200 0.001 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517