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 3hux_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 1.709 120.411 118.700 0.003 0.000 2.046 2 N HA 0.001 4.741 4.740 0.000 0.000 0.190 2 N C -0.273 175.240 175.510 0.004 0.000 1.085 2 N CA 1.103 54.156 53.050 0.003 0.000 0.876 2 N CB -0.784 37.705 38.487 0.003 0.000 1.052 2 N HN 0.356 nan 8.380 nan 0.000 0.432 3 R N 2.207 122.709 120.500 0.005 0.000 4.478 3 R HA -0.061 4.279 4.340 0.000 0.000 0.228 3 R C 1.169 177.473 176.300 0.006 0.000 0.457 3 R CA 0.106 56.209 56.100 0.006 0.000 0.951 3 R CB -2.063 28.241 30.300 0.007 0.000 0.917 3 R HN 0.477 nan 8.270 nan 0.000 0.295 4 G N 1.004 109.807 108.800 0.005 0.000 2.564 4 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 4 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 4 G C 1.115 176.019 174.900 0.007 0.000 1.124 4 G CA 0.725 45.828 45.100 0.005 0.000 0.764 4 G HN 0.608 nan 8.290 nan 0.000 0.550 5 A N -0.063 122.762 122.820 0.008 0.000 1.963 5 A HA 0.396 4.716 4.320 0.000 0.000 0.211 5 A C 2.149 179.740 177.584 0.013 0.000 1.380 5 A CA 0.284 52.328 52.037 0.011 0.000 0.690 5 A CB -0.328 18.680 19.000 0.012 0.000 1.060 5 A HN 0.218 nan 8.150 nan 0.000 0.498 6 L N 0.834 122.064 121.223 0.011 0.000 2.189 6 L HA -0.176 4.164 4.340 0.000 0.000 0.214 6 L C 1.867 178.742 176.870 0.009 0.000 1.097 6 L CA 0.821 55.668 54.840 0.011 0.000 0.764 6 L CB -0.297 41.768 42.059 0.010 0.000 0.900 6 L HN 0.393 nan 8.230 nan 0.000 0.436 7 I N -0.645 119.929 120.570 0.007 0.000 2.850 7 I HA -0.253 3.918 4.170 0.000 0.000 0.266 7 I C 2.104 178.225 176.117 0.006 0.000 1.257 7 I CA 1.340 62.644 61.300 0.006 0.000 1.465 7 I CB -1.041 36.962 38.000 0.005 0.000 1.091 7 I HN 0.362 nan 8.210 nan 0.000 0.467 8 K N 0.724 121.128 120.400 0.008 0.000 2.121 8 K HA 0.137 4.457 4.320 0.000 0.000 0.203 8 K C 2.146 178.749 176.600 0.005 0.000 1.041 8 K CA 0.299 56.592 56.287 0.009 0.000 0.969 8 K CB -0.076 32.434 32.500 0.016 0.000 0.799 8 K HN 0.141 nan 8.250 nan 0.000 0.456 9 L N 1.602 122.832 121.223 0.013 0.000 2.211 9 L HA -0.277 4.064 4.340 0.000 0.000 0.216 9 L C 2.322 179.182 176.870 -0.016 0.000 1.092 9 L CA 0.967 55.812 54.840 0.009 0.000 0.767 9 L CB -0.758 41.313 42.059 0.019 0.000 0.894 9 L HN 0.020 nan 8.230 nan 0.000 0.437 10 V N -0.199 119.711 119.914 -0.008 0.000 2.287 10 V HA -0.298 3.822 4.120 0.000 0.000 0.248 10 V C 2.255 178.341 176.094 -0.013 0.000 1.053 10 V CA 2.095 64.390 62.300 -0.008 0.000 1.027 10 V CB -0.476 31.347 31.823 0.000 0.000 0.646 10 V HN 0.454 nan 8.190 nan 0.000 0.447 11 E N 0.287 120.477 120.200 -0.017 0.000 2.396 11 E HA -0.118 4.232 4.350 0.000 0.000 0.200 11 E C 1.794 178.358 176.600 -0.060 0.000 1.023 11 E CA 0.832 57.227 56.400 -0.009 0.000 0.857 11 E CB -0.381 29.296 29.700 -0.039 0.000 0.775 11 E HN 0.462 nan 8.360 nan 0.000 0.525 12 S N 0.980 116.573 115.700 -0.179 0.000 3.009 12 S HA 0.035 4.505 4.470 0.000 0.000 0.243 12 S C 0.996 175.491 174.600 -0.175 0.000 1.012 12 S CA -0.081 57.843 58.200 -0.461 0.000 1.113 12 S CB -0.151 62.753 63.200 -0.493 0.000 0.827 12 S HN 0.042 nan 8.310 nan 0.000 0.495 13 R N 0.868 121.415 120.500 0.077 0.000 2.389 13 R HA 0.069 4.409 4.340 0.000 0.000 0.210 13 R C -0.514 175.689 176.300 -0.162 0.000 1.157 13 R CA 0.198 56.276 56.100 -0.037 0.000 1.169 13 R CB -0.839 29.407 30.300 -0.090 0.000 1.004 13 R HN 0.449 nan 8.270 nan 0.000 0.482 14 Y N -2.450 117.702 120.300 -0.248 0.000 2.682 14 Y HA 0.261 4.811 4.550 0.000 0.000 0.251 14 Y C 0.322 176.241 175.900 0.032 0.000 1.172 14 Y CA -1.022 57.002 58.100 -0.126 0.000 1.186 14 Y CB 0.310 38.670 38.460 -0.166 0.000 1.216 14 Y HN -0.224 nan 8.280 nan 0.000 0.540 15 V N 1.418 121.415 119.914 0.139 0.000 2.607 15 V HA 0.395 4.515 4.120 0.000 0.000 0.289 15 V C 0.618 176.863 176.094 0.252 0.000 1.053 15 V CA -0.622 61.897 62.300 0.366 0.000 0.996 15 V CB 1.085 33.033 31.823 0.208 0.000 0.995 15 V HN 0.162 nan 8.190 nan 0.000 0.476 16 R N 2.733 123.338 120.500 0.175 0.000 1.575 16 R HA 0.399 4.739 4.340 0.000 0.000 0.094 16 R C 1.039 177.355 176.300 0.028 0.000 0.590 16 R CA 0.827 56.932 56.100 0.009 0.000 1.957 16 R CB -0.440 29.764 30.300 -0.161 0.000 0.778 16 R HN 0.970 nan 8.270 nan 0.000 0.730 17 T N -1.414 113.141 114.554 0.002 0.000 4.237 17 T HA -0.101 4.249 4.350 0.000 0.000 0.277 17 T C -0.322 174.383 174.700 0.009 0.000 1.475 17 T CA 0.547 62.657 62.100 0.018 0.000 1.811 17 T CB -1.180 67.702 68.868 0.023 0.000 0.964 17 T HN 0.670 nan 8.240 nan 0.000 0.835 18 D N 2.166 122.566 120.400 0.000 0.000 2.323 18 D HA 0.185 4.825 4.640 0.000 0.000 0.239 18 D C 0.510 176.805 176.300 -0.008 0.000 1.129 18 D CA -0.047 53.952 54.000 -0.002 0.000 0.865 18 D CB 0.061 40.861 40.800 -0.000 0.000 0.913 18 D HN 0.507 nan 8.370 nan 0.000 0.517 19 L N 0.815 122.034 121.223 -0.005 0.000 2.329 19 L HA 0.419 4.759 4.340 0.000 0.000 0.279 19 L C -2.212 174.672 176.870 0.023 0.000 1.014 19 L CA -2.092 52.745 54.840 -0.005 0.000 0.814 19 L CB 1.419 43.480 42.059 0.004 0.000 1.257 19 L HN -0.334 nan 8.230 nan 0.000 0.424 20 P HA 0.039 nan 4.420 nan 0.000 0.269 20 P C -0.811 176.585 177.300 0.161 0.000 1.215 20 P CA -0.248 62.875 63.100 0.039 0.000 0.780 20 P CB 0.563 32.251 31.700 -0.020 0.000 0.898 21 E N 2.512 122.792 120.200 0.133 0.000 2.081 21 E HA 0.317 4.668 4.350 0.000 0.000 0.281 21 E C -0.833 175.866 176.600 0.164 0.000 0.986 21 E CA -0.544 55.932 56.400 0.128 0.000 0.796 21 E CB 0.076 29.789 29.700 0.021 0.000 1.085 21 E HN 0.361 nan 8.360 nan 0.000 0.398 22 F N 2.242 122.128 119.950 -0.107 0.000 2.585 22 F HA 0.711 5.239 4.527 0.000 0.000 0.350 22 F C -0.385 175.366 175.800 -0.082 0.000 1.074 22 F CA -1.381 56.556 58.000 -0.104 0.000 1.032 22 F CB 1.068 39.975 39.000 -0.155 0.000 1.330 22 F HN 0.278 nan 8.300 nan 0.000 0.495 23 R N -0.757 119.703 120.500 -0.067 0.000 2.678 23 R HA 0.286 4.626 4.340 0.000 0.000 0.267 23 R C -3.157 173.138 176.300 -0.008 0.000 1.173 23 R CA -1.496 54.521 56.100 -0.139 0.000 1.061 23 R CB 0.915 31.150 30.300 -0.109 0.000 1.262 23 R HN 0.421 nan 8.270 nan 0.000 0.427 24 P HA -0.295 nan 4.420 nan 0.000 0.016 24 P C 0.147 177.482 177.300 0.059 0.000 0.704 24 P CA 2.156 65.280 63.100 0.040 0.000 1.034 24 P CB -0.497 31.208 31.700 0.008 0.000 1.906 25 G N -0.957 107.896 108.800 0.088 0.000 3.365 25 G HA2 0.289 4.250 3.960 0.000 0.000 0.185 25 G HA3 0.289 4.250 3.960 0.000 0.000 0.185 25 G C -0.437 174.501 174.900 0.065 0.000 1.565 25 G CA 0.196 45.337 45.100 0.068 0.000 0.984 25 G HN 0.165 nan 8.290 nan 0.000 0.604 26 D N -0.640 119.784 120.400 0.041 0.000 2.772 26 D HA 0.273 4.914 4.640 0.000 0.000 0.326 26 D C 1.158 177.433 176.300 -0.041 0.000 1.207 26 D CA -0.218 53.787 54.000 0.009 0.000 0.777 26 D CB 0.349 41.146 40.800 -0.005 0.000 1.169 26 D HN 0.180 nan 8.370 nan 0.000 0.506 27 T N 0.290 114.794 114.554 -0.084 0.000 3.795 27 T HA -0.025 4.325 4.350 0.000 0.000 0.185 27 T C 0.248 174.840 174.700 -0.179 0.000 1.425 27 T CA 1.639 63.581 62.100 -0.263 0.000 1.534 27 T CB -0.137 68.382 68.868 -0.582 0.000 0.929 27 T HN 0.431 nan 8.240 nan 0.000 0.330 28 V N 1.105 120.927 119.914 -0.153 0.000 3.124 28 V HA 0.183 4.303 4.120 0.000 0.000 0.452 28 V C -0.697 175.333 176.094 -0.107 0.000 0.682 28 V CA 0.097 62.351 62.300 -0.077 0.000 1.988 28 V CB -0.592 31.178 31.823 -0.089 0.000 2.464 28 V HN 1.157 nan 8.190 nan 0.000 0.493 29 R N 1.758 122.228 120.500 -0.050 0.000 4.161 29 R HA 0.426 4.766 4.340 0.000 0.000 0.263 29 R C -0.416 175.848 176.300 -0.060 0.000 0.956 29 R CA -0.139 55.921 56.100 -0.066 0.000 1.014 29 R CB 0.389 30.616 30.300 -0.120 0.000 1.296 29 R HN 2.156 nan 8.270 nan 0.000 0.586 30 V N 0.749 120.659 119.914 -0.007 0.000 3.015 30 V HA 0.023 4.143 4.120 0.000 0.000 0.261 30 V C 0.757 176.882 176.094 0.053 0.000 1.665 30 V CA 1.465 63.787 62.300 0.036 0.000 1.575 30 V CB -0.036 31.800 31.823 0.021 0.000 0.888 30 V HN 1.086 nan 8.190 nan 0.000 0.519 31 S N 2.260 118.044 115.700 0.141 0.000 3.465 31 S HA 0.520 4.990 4.470 0.000 0.000 0.179 31 S C 0.832 175.632 174.600 0.334 0.000 0.922 31 S CA 0.428 58.763 58.200 0.226 0.000 1.168 31 S CB 0.506 63.893 63.200 0.311 0.000 1.229 31 S HN 1.233 nan 8.310 nan 0.000 0.867 32 Y N 0.080 120.437 120.300 0.095 0.000 2.579 32 Y HA 0.289 4.839 4.550 0.000 0.000 0.291 32 Y C -1.005 174.934 175.900 0.065 0.000 1.029 32 Y CA 0.098 58.241 58.100 0.071 0.000 0.989 32 Y CB 0.215 38.719 38.460 0.072 0.000 1.392 32 Y HN 0.166 nan 8.280 nan 0.000 0.557 33 K N 2.052 122.613 120.400 0.269 0.000 5.128 33 K HA -0.130 4.191 4.320 0.000 0.000 0.371 33 K C -0.667 176.016 176.600 0.138 0.000 0.786 33 K CA 0.644 57.031 56.287 0.167 0.000 0.982 33 K CB -1.234 31.343 32.500 0.129 0.000 1.986 33 K HN 0.110 nan 8.250 nan 0.000 0.340 34 V N 3.824 123.830 119.914 0.154 0.000 2.508 34 V HA 0.256 4.376 4.120 0.000 0.000 0.281 34 V C 0.824 176.962 176.094 0.074 0.000 1.041 34 V CA 0.356 62.728 62.300 0.119 0.000 1.016 34 V CB 0.755 32.659 31.823 0.136 0.000 0.984 34 V HN 0.772 nan 8.190 nan 0.000 0.478 35 K N 2.795 123.227 120.400 0.053 0.000 2.680 35 K HA 0.429 4.749 4.320 0.000 0.000 0.295 35 K C 0.106 176.723 176.600 0.029 0.000 1.052 35 K CA -0.446 55.865 56.287 0.039 0.000 0.863 35 K CB 1.088 33.611 32.500 0.039 0.000 1.549 35 K HN 0.339 nan 8.250 nan 0.000 0.391 36 E N -0.917 119.297 120.200 0.023 0.000 3.673 36 E HA -0.319 4.031 4.350 0.000 0.000 0.309 36 E C 0.789 177.398 176.600 0.016 0.000 0.819 36 E CA 1.772 58.182 56.400 0.017 0.000 1.111 36 E CB -1.500 28.209 29.700 0.015 0.000 1.561 36 E HN 1.250 nan 8.360 nan 0.000 0.450 37 G N 0.548 109.359 108.800 0.019 0.000 2.383 37 G HA2 -0.385 3.575 3.960 0.000 0.000 0.229 37 G HA3 -0.385 3.575 3.960 0.000 0.000 0.229 37 G C 0.056 174.968 174.900 0.019 0.000 1.089 37 G CA 0.383 45.494 45.100 0.019 0.000 0.640 37 G HN 0.672 nan 8.290 nan 0.000 0.510 38 N N 1.560 120.269 118.700 0.015 0.000 3.105 38 N HA 0.343 5.084 4.740 0.000 0.000 0.256 38 N C 1.213 176.729 175.510 0.010 0.000 1.174 38 N CA 0.253 53.310 53.050 0.011 0.000 1.030 38 N CB 0.346 38.835 38.487 0.003 0.000 1.305 38 N HN 0.703 nan 8.380 nan 0.000 0.509 39 R N 0.504 121.019 120.500 0.024 0.000 2.703 39 R HA -0.268 4.073 4.340 0.000 0.000 0.181 39 R C 0.374 176.669 176.300 -0.007 0.000 0.822 39 R CA 2.353 58.475 56.100 0.037 0.000 0.568 39 R CB -2.247 28.093 30.300 0.066 0.000 0.718 39 R HN 0.724 nan 8.270 nan 0.000 0.362 40 T N -0.284 114.223 114.554 -0.079 0.000 2.481 40 T HA -0.180 4.170 4.350 0.000 0.000 0.199 40 T C 0.845 175.492 174.700 -0.088 0.000 1.014 40 T CA 0.972 62.973 62.100 -0.165 0.000 1.179 40 T CB 0.468 69.240 68.868 -0.159 0.000 0.990 40 T HN 0.593 nan 8.240 nan 0.000 0.431 41 R N 1.636 122.081 120.500 -0.092 0.000 2.289 41 R HA 0.022 4.362 4.340 0.000 0.000 0.176 41 R C 0.221 176.511 176.300 -0.017 0.000 0.625 41 R CA 0.387 56.468 56.100 -0.030 0.000 0.896 41 R CB -0.401 29.904 30.300 0.008 0.000 1.430 41 R HN 0.987 nan 8.270 nan 0.000 0.473 42 I N 2.077 122.619 120.570 -0.047 0.000 2.835 42 I HA -0.306 3.864 4.170 0.000 0.000 0.126 42 I C 0.211 176.353 176.117 0.042 0.000 0.895 42 I CA 1.024 62.321 61.300 -0.005 0.000 2.782 42 I CB -1.644 36.340 38.000 -0.027 0.000 0.655 42 I HN 0.240 nan 8.210 nan 0.000 0.351 43 Q N 2.731 122.583 119.800 0.086 0.000 2.373 43 Q HA 0.329 4.669 4.340 0.000 0.000 0.255 43 Q C -0.481 175.597 176.000 0.130 0.000 0.980 43 Q CA -0.368 55.501 55.803 0.110 0.000 0.882 43 Q CB 0.807 29.634 28.738 0.148 0.000 1.249 43 Q HN 0.628 nan 8.270 nan 0.000 0.438 44 D N 2.251 122.719 120.400 0.113 0.000 2.198 44 D HA 0.332 4.973 4.640 0.000 0.000 0.245 44 D C -1.611 174.787 176.300 0.163 0.000 1.079 44 D CA -0.095 53.965 54.000 0.100 0.000 0.854 44 D CB 0.708 41.526 40.800 0.030 0.000 1.148 44 D HN 0.322 nan 8.370 nan 0.000 0.456 45 F N 1.935 121.916 119.950 0.053 0.000 2.507 45 F HA 0.369 4.896 4.527 0.000 0.000 0.325 45 F C -0.698 175.128 175.800 0.042 0.000 1.116 45 F CA -0.809 57.248 58.000 0.095 0.000 0.930 45 F CB 1.620 40.760 39.000 0.234 0.000 1.146 45 F HN 0.206 nan 8.300 nan 0.000 0.447 46 E N 4.402 124.235 120.200 -0.611 0.000 2.316 46 E HA 0.642 4.992 4.350 0.000 0.000 0.254 46 E C -0.943 175.447 176.600 -0.350 0.000 0.902 46 E CA -0.518 55.683 56.400 -0.332 0.000 0.801 46 E CB 1.167 30.723 29.700 -0.239 0.000 1.270 46 E HN 0.909 nan 8.360 nan 0.000 0.414 47 G N 2.774 111.505 108.800 -0.116 0.000 2.548 47 G HA2 0.387 4.347 3.960 0.000 0.000 0.301 47 G HA3 0.387 4.347 3.960 0.000 0.000 0.301 47 G C -1.211 173.724 174.900 0.059 0.000 1.349 47 G CA -0.952 44.132 45.100 -0.028 0.000 0.792 47 G HN 0.392 nan 8.290 nan 0.000 0.481 48 I N 0.385 120.994 120.570 0.065 0.000 2.575 48 I HA 0.303 4.473 4.170 0.000 0.000 0.285 48 I C 0.894 177.096 176.117 0.142 0.000 1.085 48 I CA -0.432 60.911 61.300 0.070 0.000 1.403 48 I CB 1.677 39.697 38.000 0.033 0.000 1.409 48 I HN 0.216 nan 8.210 nan 0.000 0.557 49 V N 7.560 127.568 119.914 0.156 0.000 2.370 49 V HA 0.121 4.241 4.120 0.000 0.000 0.257 49 V C 0.978 177.165 176.094 0.155 0.000 1.064 49 V CA 0.139 62.584 62.300 0.242 0.000 0.975 49 V CB 0.072 32.089 31.823 0.323 0.000 1.067 49 V HN 0.698 nan 8.190 nan 0.000 0.485 50 I N 5.811 126.465 120.570 0.140 0.000 2.546 50 I HA 0.200 4.371 4.170 0.000 0.000 0.255 50 I C 1.142 177.225 176.117 -0.056 0.000 1.163 50 I CA 0.926 62.246 61.300 0.033 0.000 1.457 50 I CB -0.239 37.796 38.000 0.059 0.000 1.092 50 I HN 0.759 nan 8.210 nan 0.000 0.434 51 R N 0.193 120.713 120.500 0.033 0.000 2.725 51 R HA 0.286 4.626 4.340 0.000 0.000 0.254 51 R C -2.137 174.223 176.300 0.099 0.000 1.076 51 R CA -0.491 55.592 56.100 -0.029 0.000 0.940 51 R CB 0.544 30.741 30.300 -0.171 0.000 1.260 51 R HN -0.004 nan 8.270 nan 0.000 0.466 52 I N 5.095 125.695 120.570 0.050 0.000 2.410 52 I HA 0.387 4.557 4.170 0.000 0.000 0.286 52 I C 0.209 176.354 176.117 0.046 0.000 1.009 52 I CA -0.915 60.433 61.300 0.079 0.000 1.111 52 I CB 1.562 39.534 38.000 -0.045 0.000 1.262 52 I HN 0.361 nan 8.210 nan 0.000 0.443 53 R N 7.642 128.184 120.500 0.071 0.000 2.229 53 R HA 0.525 4.865 4.340 0.000 0.000 0.332 53 R C -1.072 175.248 176.300 0.033 0.000 0.989 53 R CA -0.490 55.639 56.100 0.048 0.000 0.842 53 R CB 1.060 31.393 30.300 0.055 0.000 1.119 53 R HN 0.628 nan 8.270 nan 0.000 0.456 54 R N 2.504 123.015 120.500 0.018 0.000 2.486 54 R HA 0.277 4.617 4.340 0.000 0.000 0.286 54 R C -0.284 176.018 176.300 0.004 0.000 0.999 54 R CA -0.539 55.569 56.100 0.013 0.000 0.993 54 R CB 0.833 31.137 30.300 0.008 0.000 1.084 54 R HN 0.717 nan 8.270 nan 0.000 0.487 55 N N 0.883 119.584 118.700 0.001 0.000 2.968 55 N HA 0.098 4.838 4.740 0.000 0.000 0.192 55 N C 0.027 175.539 175.510 0.003 0.000 1.357 55 N CA 0.686 53.731 53.050 -0.007 0.000 1.069 55 N CB 0.254 38.722 38.487 -0.032 0.000 1.596 55 N HN 0.795 nan 8.380 nan 0.000 0.588 56 G N 1.633 110.455 108.800 0.036 0.000 2.651 56 G HA2 -0.365 3.595 3.960 0.000 0.000 0.315 56 G HA3 -0.365 3.595 3.960 0.000 0.000 0.315 56 G C 0.368 175.335 174.900 0.112 0.000 1.258 56 G CA 0.416 45.562 45.100 0.077 0.000 1.002 56 G HN 0.658 nan 8.290 nan 0.000 0.551 57 F N 2.969 122.898 119.950 -0.035 0.000 2.480 57 F HA 0.293 4.821 4.527 0.000 0.000 0.319 57 F C 1.561 177.272 175.800 -0.149 0.000 1.230 57 F CA 1.124 59.052 58.000 -0.119 0.000 1.285 57 F CB 0.240 39.166 39.000 -0.123 0.000 1.208 57 F HN 1.377 nan 8.300 nan 0.000 0.579 58 N N 0.116 117.984 118.700 -1.387 0.000 2.710 58 N HA -0.262 4.478 4.740 0.000 0.000 0.249 58 N C -0.632 174.658 175.510 -0.368 0.000 1.059 58 N CA 1.061 53.510 53.050 -1.001 0.000 0.720 58 N CB -2.529 35.331 38.487 -1.045 0.000 0.983 58 N HN 0.869 nan 8.380 nan 0.000 0.544 59 T N -4.126 110.330 114.554 -0.162 0.000 2.788 59 T HA 0.675 5.025 4.350 0.000 0.000 0.280 59 T C 0.646 175.361 174.700 0.025 0.000 0.984 59 T CA 0.029 62.111 62.100 -0.030 0.000 0.972 59 T CB 1.788 70.683 68.868 0.046 0.000 1.039 59 T HN 0.840 nan 8.240 nan 0.000 0.530 60 T N -1.558 113.036 114.554 0.067 0.000 2.716 60 T HA 0.781 5.131 4.350 0.000 0.000 0.286 60 T C -1.262 173.588 174.700 0.250 0.000 1.052 60 T CA -1.008 61.144 62.100 0.087 0.000 1.024 60 T CB 1.537 70.383 68.868 -0.037 0.000 1.349 60 T HN 1.347 nan 8.240 nan 0.000 0.525 61 F N -1.193 118.848 119.950 0.152 0.000 2.672 61 F HA 0.684 5.211 4.527 0.000 0.000 0.311 61 F C -0.887 175.051 175.800 0.231 0.000 1.113 61 F CA -0.827 57.289 58.000 0.194 0.000 0.996 61 F CB 0.954 40.135 39.000 0.302 0.000 1.286 61 F HN 0.926 nan 8.300 nan 0.000 0.441 62 T N 0.410 115.188 114.554 0.372 0.000 2.885 62 T HA 0.840 5.190 4.350 0.000 0.000 0.285 62 T C -1.145 173.785 174.700 0.385 0.000 1.019 62 T CA -0.864 61.387 62.100 0.252 0.000 1.010 62 T CB 1.746 70.693 68.868 0.133 0.000 1.022 62 T HN 0.950 nan 8.240 nan 0.000 0.466 63 V N 1.364 121.503 119.914 0.376 0.000 2.487 63 V HA 0.696 4.816 4.120 0.000 0.000 0.298 63 V C 0.085 176.429 176.094 0.416 0.000 1.028 63 V CA -1.122 61.454 62.300 0.460 0.000 0.860 63 V CB 1.262 33.523 31.823 0.729 0.000 0.991 63 V HN 1.000 nan 8.190 nan 0.000 0.427 64 R N 3.279 123.944 120.500 0.275 0.000 2.532 64 R HA 0.800 5.140 4.340 0.000 0.000 0.272 64 R C -0.569 175.833 176.300 0.170 0.000 1.032 64 R CA -0.496 55.726 56.100 0.204 0.000 1.089 64 R CB 1.268 31.631 30.300 0.105 0.000 1.098 64 R HN 0.944 nan 8.270 nan 0.000 0.526 65 K N 0.369 120.839 120.400 0.117 0.000 2.584 65 K HA 0.203 4.524 4.320 0.000 0.000 0.260 65 K C -1.977 174.616 176.600 -0.012 0.000 0.949 65 K CA -0.696 55.582 56.287 -0.014 0.000 0.888 65 K CB 1.383 33.756 32.500 -0.212 0.000 1.330 65 K HN 0.273 nan 8.250 nan 0.000 0.432 66 V N 3.511 123.395 119.914 -0.049 0.000 2.313 66 V HA 0.227 4.347 4.120 0.000 0.000 0.252 66 V C -0.100 175.940 176.094 -0.091 0.000 1.112 66 V CA -0.242 62.034 62.300 -0.041 0.000 0.984 66 V CB 0.500 32.298 31.823 -0.041 0.000 1.157 66 V HN 0.761 nan 8.190 nan 0.000 0.493 67 S N 5.096 120.763 115.700 -0.054 0.000 2.416 67 S HA 0.451 4.921 4.470 0.000 0.000 0.287 67 S C 0.373 174.967 174.600 -0.011 0.000 1.139 67 S CA -0.159 57.979 58.200 -0.103 0.000 1.058 67 S CB -0.305 62.923 63.200 0.046 0.000 0.967 67 S HN 0.630 nan 8.310 nan 0.000 0.495 68 Y N 2.674 122.972 120.300 -0.004 0.000 2.800 68 Y HA -0.425 4.125 4.550 0.000 0.000 0.472 68 Y C 2.023 177.925 175.900 0.002 0.000 1.131 68 Y CA 1.907 60.007 58.100 -0.000 0.000 2.768 68 Y CB -1.778 36.684 38.460 0.005 0.000 1.151 68 Y HN 0.644 nan 8.280 nan 0.000 0.615 69 G N -0.429 108.494 108.800 0.205 0.000 2.437 69 G HA2 0.279 4.239 3.960 0.000 0.000 0.212 69 G HA3 0.279 4.239 3.960 0.000 0.000 0.212 69 G C 0.228 175.171 174.900 0.072 0.000 1.174 69 G CA 0.814 45.977 45.100 0.105 0.000 0.811 69 G HN 0.412 nan 8.290 nan 0.000 0.537 70 V N 0.973 120.939 119.914 0.086 0.000 3.003 70 V HA 0.581 4.701 4.120 0.000 0.000 0.305 70 V C 1.016 177.144 176.094 0.057 0.000 1.078 70 V CA -0.368 61.972 62.300 0.067 0.000 1.083 70 V CB 1.063 32.931 31.823 0.075 0.000 1.039 70 V HN 0.265 nan 8.190 nan 0.000 0.481 71 G N 0.954 109.785 108.800 0.051 0.000 2.367 71 G HA2 0.576 4.536 3.960 0.000 0.000 0.314 71 G HA3 0.576 4.536 3.960 0.000 0.000 0.314 71 G C -1.049 173.899 174.900 0.080 0.000 1.130 71 G CA -0.325 44.806 45.100 0.052 0.000 0.864 71 G HN 0.566 nan 8.290 nan 0.000 0.486 72 V N 1.581 121.566 119.914 0.118 0.000 2.876 72 V HA 0.540 4.660 4.120 0.000 0.000 0.312 72 V C -0.614 175.607 176.094 0.210 0.000 1.085 72 V CA -0.840 61.561 62.300 0.169 0.000 0.945 72 V CB 2.273 34.247 31.823 0.252 0.000 1.017 72 V HN 0.846 nan 8.190 nan 0.000 0.428 73 E N 3.393 123.669 120.200 0.126 0.000 2.241 73 E HA 0.554 4.904 4.350 0.000 0.000 0.263 73 E C -1.192 175.344 176.600 -0.107 0.000 0.882 73 E CA -0.917 55.527 56.400 0.072 0.000 0.769 73 E CB 2.704 32.437 29.700 0.054 0.000 1.185 73 E HN 0.355 nan 8.360 nan 0.000 0.415 74 R N 2.039 122.373 120.500 -0.276 0.000 2.787 74 R HA 0.627 4.968 4.340 0.000 0.000 0.271 74 R C -0.478 175.459 176.300 -0.605 0.000 0.993 74 R CA -0.832 54.882 56.100 -0.644 0.000 0.993 74 R CB 1.522 31.065 30.300 -1.262 0.000 1.155 74 R HN 0.561 nan 8.270 nan 0.000 0.486 75 I N 2.684 122.769 120.570 -0.807 0.000 2.468 75 I HA 0.306 4.476 4.170 0.000 0.000 0.284 75 I C -0.971 174.650 176.117 -0.826 0.000 1.038 75 I CA -0.468 60.455 61.300 -0.629 0.000 1.083 75 I CB 1.145 38.938 38.000 -0.344 0.000 1.223 75 I HN 0.293 nan 8.210 nan 0.000 0.443 76 F N 6.698 126.287 119.950 -0.602 0.000 2.443 76 F HA 0.434 4.962 4.527 0.000 0.000 0.335 76 F C -1.672 173.828 175.800 -0.501 0.000 1.104 76 F CA -1.999 55.634 58.000 -0.612 0.000 1.013 76 F CB 1.058 39.539 39.000 -0.865 0.000 1.136 76 F HN 0.262 nan 8.300 nan 0.000 0.470 77 P HA -0.018 nan 4.420 nan 0.000 0.229 77 P C 0.814 178.265 177.300 0.253 0.000 1.160 77 P CA 0.872 63.978 63.100 0.010 0.000 0.777 77 P CB 0.408 32.105 31.700 -0.005 0.000 0.814 78 L N -3.577 117.860 121.223 0.357 0.000 4.613 78 L HA -0.220 4.120 4.340 0.000 0.000 0.409 78 L C -1.234 175.832 176.870 0.327 0.000 1.100 78 L CA 0.461 55.625 54.840 0.540 0.000 1.029 78 L CB -1.604 40.843 42.059 0.646 0.000 2.137 78 L HN 0.235 nan 8.230 nan 0.000 0.713 79 H N -1.695 117.499 119.070 0.207 0.000 2.966 79 H HA 0.701 5.258 4.556 0.000 0.000 0.347 79 H C 0.160 175.587 175.328 0.164 0.000 1.048 79 H CA 0.267 56.448 56.048 0.221 0.000 1.295 79 H CB 1.790 31.762 29.762 0.351 0.000 1.744 79 H HN 0.219 nan 8.280 nan 0.000 0.513 80 S N 1.921 117.745 115.700 0.207 0.000 4.131 80 S HA -0.136 4.334 4.470 0.000 0.000 0.627 80 S C -2.304 172.311 174.600 0.025 0.000 1.900 80 S CA -0.041 58.221 58.200 0.104 0.000 4.175 80 S CB -1.723 61.533 63.200 0.093 0.000 0.209 80 S HN 0.622 nan 8.310 nan 0.000 0.517 81 P HA 0.267 nan 4.420 nan 0.000 0.212 81 P C -1.123 176.290 177.300 0.190 0.000 0.974 81 P CA 1.103 64.088 63.100 -0.192 0.000 1.226 81 P CB -1.021 30.479 31.700 -0.332 0.000 1.258 82 L N 0.617 122.010 121.223 0.282 0.000 4.000 82 L HA 0.160 4.500 4.340 0.000 0.000 0.243 82 L C 0.922 177.875 176.870 0.138 0.000 1.026 82 L CA -0.284 54.666 54.840 0.183 0.000 1.377 82 L CB -1.460 40.646 42.059 0.079 0.000 1.954 82 L HN 0.120 nan 8.230 nan 0.000 0.710 83 I N -0.165 120.479 120.570 0.123 0.000 2.145 83 I HA -0.172 3.999 4.170 0.000 0.000 0.244 83 I C 0.872 177.010 176.117 0.034 0.000 1.075 83 I CA 1.881 63.223 61.300 0.070 0.000 1.332 83 I CB -0.134 37.882 38.000 0.026 0.000 1.033 83 I HN 0.885 nan 8.210 nan 0.000 0.410 84 Q N 0.519 120.326 119.800 0.011 0.000 2.615 84 Q HA 0.537 4.877 4.340 0.000 0.000 0.298 84 Q C -0.955 175.012 176.000 -0.056 0.000 1.023 84 Q CA -1.187 54.604 55.803 -0.020 0.000 0.768 84 Q CB 1.699 30.420 28.738 -0.027 0.000 1.500 84 Q HN 0.022 nan 8.270 nan 0.000 0.441 85 K N 1.581 121.928 120.400 -0.088 0.000 2.865 85 K HA 0.417 4.737 4.320 0.000 0.000 0.215 85 K C -1.909 174.591 176.600 -0.167 0.000 1.120 85 K CA -0.154 56.036 56.287 -0.162 0.000 1.037 85 K CB 0.966 33.352 32.500 -0.190 0.000 1.233 85 K HN 0.861 nan 8.250 nan 0.000 0.577 86 I N 3.009 123.494 120.570 -0.141 0.000 2.437 86 I HA 0.294 4.464 4.170 0.000 0.000 0.298 86 I C -0.411 175.616 176.117 -0.149 0.000 0.984 86 I CA -0.430 60.799 61.300 -0.118 0.000 1.214 86 I CB 0.971 38.924 38.000 -0.077 0.000 1.365 86 I HN 0.453 nan 8.210 nan 0.000 0.469 87 D N 6.874 127.192 120.400 -0.137 0.000 2.269 87 D HA 0.330 4.971 4.640 0.000 0.000 0.244 87 D C 0.439 176.685 176.300 -0.089 0.000 0.992 87 D CA -0.515 53.400 54.000 -0.143 0.000 0.894 87 D CB 2.345 43.046 40.800 -0.165 0.000 1.248 87 D HN 0.378 nan 8.370 nan 0.000 0.468 88 I N -0.253 120.268 120.570 -0.083 0.000 5.379 88 I HA -0.030 4.140 4.170 0.000 0.000 0.163 88 I C 0.583 176.676 176.117 -0.041 0.000 0.944 88 I CA -0.395 60.870 61.300 -0.058 0.000 1.448 88 I CB -0.088 37.878 38.000 -0.057 0.000 1.292 88 I HN 0.189 nan 8.210 nan 0.000 0.446 89 V N 1.940 121.835 119.914 -0.032 0.000 2.320 89 V HA 0.155 4.275 4.120 0.000 0.000 0.265 89 V C -0.174 175.916 176.094 -0.007 0.000 1.048 89 V CA -0.584 61.705 62.300 -0.018 0.000 0.865 89 V CB 0.132 31.946 31.823 -0.015 0.000 1.043 89 V HN 0.394 nan 8.190 nan 0.000 0.474 90 Q N 5.336 125.135 119.800 -0.001 0.000 2.320 90 Q HA 0.228 4.568 4.340 0.000 0.000 0.262 90 Q C 0.063 176.071 176.000 0.013 0.000 1.225 90 Q CA 0.493 56.305 55.803 0.015 0.000 0.916 90 Q CB 0.519 29.268 28.738 0.018 0.000 1.417 90 Q HN 0.688 nan 8.270 nan 0.000 0.462 91 R N -0.454 120.056 120.500 0.017 0.000 3.212 91 R HA 0.570 4.910 4.340 0.000 0.000 0.240 91 R C 0.844 177.158 176.300 0.023 0.000 1.470 91 R CA -0.254 55.855 56.100 0.016 0.000 1.041 91 R CB 0.615 30.921 30.300 0.010 0.000 1.494 91 R HN 0.627 nan 8.270 nan 0.000 0.502 92 G N 0.372 109.187 108.800 0.024 0.000 2.458 92 G HA2 -0.433 3.527 3.960 0.000 0.000 0.237 92 G HA3 -0.433 3.527 3.960 0.000 0.000 0.237 92 G C 0.718 175.640 174.900 0.036 0.000 1.113 92 G CA 1.339 46.461 45.100 0.035 0.000 0.655 92 G HN 0.683 nan 8.290 nan 0.000 0.513 93 R N -0.930 119.586 120.500 0.027 0.000 3.075 93 R HA -0.150 4.190 4.340 0.000 0.000 0.235 93 R C 1.108 177.423 176.300 0.026 0.000 0.799 93 R CA 2.599 58.712 56.100 0.022 0.000 1.783 93 R CB -1.992 28.320 30.300 0.020 0.000 1.344 93 R HN 2.672 nan 8.270 nan 0.000 0.587 94 A N 0.468 123.313 122.820 0.042 0.000 1.389 94 A HA -0.208 4.112 4.320 0.000 0.000 0.181 94 A C 0.579 178.183 177.584 0.033 0.000 1.171 94 A CA 1.139 53.209 52.037 0.055 0.000 0.573 94 A CB -0.275 18.754 19.000 0.049 0.000 1.152 94 A HN 0.486 nan 8.150 nan 0.000 0.150 95 R N 1.322 121.839 120.500 0.029 0.000 2.317 95 R HA 0.047 4.387 4.340 0.000 0.000 0.208 95 R C 0.752 177.042 176.300 -0.016 0.000 0.914 95 R CA 1.209 57.307 56.100 -0.003 0.000 1.060 95 R CB -0.075 30.212 30.300 -0.022 0.000 1.015 95 R HN 0.885 nan 8.270 nan 0.000 0.498 96 R N -2.505 117.997 120.500 0.003 0.000 2.707 96 R HA 0.582 4.923 4.340 0.000 0.000 0.272 96 R C 0.137 176.442 176.300 0.007 0.000 1.011 96 R CA -0.341 55.757 56.100 -0.003 0.000 0.893 96 R CB 1.020 31.306 30.300 -0.022 0.000 1.233 96 R HN -0.196 nan 8.270 nan 0.000 0.464 97 A N 1.354 124.170 122.820 -0.007 0.000 1.897 97 A HA 0.007 4.327 4.320 0.000 0.000 0.215 97 A C 0.285 177.831 177.584 -0.064 0.000 1.181 97 A CA 1.222 53.245 52.037 -0.024 0.000 0.620 97 A CB -0.110 18.880 19.000 -0.016 0.000 0.821 97 A HN 0.446 nan 8.150 nan 0.000 0.443 98 K N 0.212 120.561 120.400 -0.085 0.000 2.367 98 K HA 0.513 4.833 4.320 0.000 0.000 0.263 98 K C -0.892 175.583 176.600 -0.209 0.000 1.000 98 K CA -0.171 55.935 56.287 -0.300 0.000 0.891 98 K CB 1.200 33.546 32.500 -0.257 0.000 1.117 98 K HN 0.271 nan 8.250 nan 0.000 0.443 99 L N 0.725 121.824 121.223 -0.208 0.000 3.047 99 L HA 0.403 4.743 4.340 0.000 0.000 0.242 99 L C -0.093 176.755 176.870 -0.037 0.000 1.315 99 L CA -0.384 54.548 54.840 0.153 0.000 1.042 99 L CB -0.325 41.885 42.059 0.252 0.000 1.420 99 L HN 0.456 nan 8.230 nan 0.000 0.517 100 Y N -0.283 120.101 120.300 0.140 0.000 2.421 100 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 100 Y C 2.023 177.921 175.900 -0.003 0.000 1.136 100 Y CA 0.630 58.756 58.100 0.044 0.000 1.255 100 Y CB -0.705 37.796 38.460 0.068 0.000 0.991 100 Y HN 0.571 nan 8.280 nan 0.000 0.552 101 F N 1.257 121.319 119.950 0.187 0.000 2.608 101 F HA -0.102 4.425 4.527 0.000 0.000 0.293 101 F C 1.208 177.056 175.800 0.080 0.000 1.163 101 F CA 0.067 58.137 58.000 0.117 0.000 1.488 101 F CB -1.333 37.717 39.000 0.084 0.000 1.116 101 F HN 0.224 nan 8.300 nan 0.000 0.613 102 I N -2.380 117.824 120.570 -0.610 0.000 3.956 102 I HA 0.285 4.455 4.170 0.000 0.000 0.333 102 I C 1.828 177.836 176.117 -0.181 0.000 1.302 102 I CA -0.222 60.766 61.300 -0.521 0.000 1.122 102 I CB -0.116 37.567 38.000 -0.528 0.000 1.013 102 I HN -0.022 nan 8.210 nan 0.000 0.405 103 R N 1.025 121.482 120.500 -0.073 0.000 2.052 103 R HA 0.059 4.399 4.340 0.000 0.000 0.226 103 R C 1.839 178.139 176.300 0.001 0.000 1.145 103 R CA 1.232 57.326 56.100 -0.009 0.000 0.952 103 R CB -0.658 29.663 30.300 0.035 0.000 0.847 103 R HN 0.358 nan 8.270 nan 0.000 0.431 104 N N 0.916 119.630 118.700 0.023 0.000 2.069 104 N HA -0.167 4.573 4.740 0.000 0.000 0.196 104 N C 0.330 175.857 175.510 0.029 0.000 1.024 104 N CA 1.285 54.357 53.050 0.038 0.000 0.869 104 N CB 0.049 38.577 38.487 0.069 0.000 1.035 104 N HN 0.149 nan 8.380 nan 0.000 0.434 105 L N 0.818 122.053 121.223 0.021 0.000 2.529 105 L HA 0.214 4.554 4.340 0.000 0.000 0.258 105 L C -0.733 176.133 176.870 -0.007 0.000 1.032 105 L CA -0.403 54.449 54.840 0.019 0.000 0.899 105 L CB 1.568 43.654 42.059 0.045 0.000 1.174 105 L HN -0.037 nan 8.230 nan 0.000 0.458 106 S N 0.806 116.497 115.700 -0.016 0.000 2.537 106 S HA 0.924 5.394 4.470 0.000 0.000 0.301 106 S C -0.597 173.994 174.600 -0.014 0.000 1.092 106 S CA -0.316 57.866 58.200 -0.030 0.000 1.048 106 S CB 2.779 65.957 63.200 -0.038 0.000 1.053 106 S HN 0.728 nan 8.310 nan 0.000 0.501 107 D N 1.972 122.363 120.400 -0.015 0.000 5.570 107 D HA -0.109 4.531 4.640 0.000 0.000 0.354 107 D C 0.303 176.598 176.300 -0.007 0.000 1.917 107 D CA -0.588 53.406 54.000 -0.009 0.000 1.041 107 D CB -0.427 40.372 40.800 -0.001 0.000 1.718 107 D HN 0.578 nan 8.370 nan 0.000 0.689 108 R N 1.154 121.654 120.500 -0.000 0.000 2.388 108 R HA 0.243 4.584 4.340 0.000 0.000 0.247 108 R C 1.153 177.459 176.300 0.009 0.000 0.931 108 R CA 0.426 56.527 56.100 0.002 0.000 1.082 108 R CB 0.213 30.515 30.300 0.003 0.000 1.135 108 R HN 0.316 nan 8.270 nan 0.000 0.525 109 E N -0.140 120.067 120.200 0.012 0.000 2.162 109 E HA 0.074 4.424 4.350 0.000 0.000 0.193 109 E C 1.524 178.140 176.600 0.028 0.000 0.953 109 E CA 0.341 56.756 56.400 0.025 0.000 0.849 109 E CB 0.248 29.966 29.700 0.031 0.000 0.810 109 E HN 0.279 nan 8.360 nan 0.000 0.470 110 I N 1.365 121.939 120.570 0.006 0.000 2.286 110 I HA -0.282 3.888 4.170 0.000 0.000 0.248 110 I C 2.225 178.347 176.117 0.009 0.000 1.115 110 I CA 1.023 62.319 61.300 -0.006 0.000 1.392 110 I CB -0.319 37.656 38.000 -0.041 0.000 1.065 110 I HN 0.086 nan 8.210 nan 0.000 0.418 111 R N 0.786 121.290 120.500 0.006 0.000 2.105 111 R HA -0.151 4.189 4.340 0.000 0.000 0.239 111 R C 2.370 178.681 176.300 0.019 0.000 1.135 111 R CA 1.165 57.269 56.100 0.008 0.000 0.967 111 R CB -0.472 29.830 30.300 0.003 0.000 0.861 111 R HN 0.453 nan 8.270 nan 0.000 0.442 112 R N 1.168 121.683 120.500 0.026 0.000 2.082 112 R HA -0.103 4.237 4.340 0.000 0.000 0.228 112 R C 2.344 178.671 176.300 0.046 0.000 1.140 112 R CA 1.599 57.719 56.100 0.033 0.000 0.920 112 R CB -0.253 30.069 30.300 0.037 0.000 0.828 112 R HN 0.174 nan 8.270 nan 0.000 0.430 113 K N 0.535 120.977 120.400 0.070 0.000 2.152 113 K HA -0.080 4.240 4.320 0.000 0.000 0.206 113 K C 0.766 177.425 176.600 0.097 0.000 1.048 113 K CA 0.827 57.178 56.287 0.107 0.000 0.933 113 K CB -0.061 32.556 32.500 0.195 0.000 0.721 113 K HN 0.181 nan 8.250 nan 0.000 0.447 114 L N 2.366 123.628 121.223 0.066 0.000 2.556 114 L HA 0.143 4.483 4.340 0.000 0.000 0.245 114 L C 1.037 177.926 176.870 0.033 0.000 1.174 114 L CA -0.565 54.305 54.840 0.050 0.000 1.117 114 L CB 0.144 42.221 42.059 0.029 0.000 1.409 114 L HN 0.109 nan 8.230 nan 0.000 0.411 115 R N 2.098 122.618 120.500 0.034 0.000 1.931 115 R HA 0.053 4.393 4.340 0.000 0.000 0.124 115 R C 0.520 176.830 176.300 0.016 0.000 0.579 115 R CA 1.080 57.194 56.100 0.023 0.000 1.636 115 R CB -0.197 30.116 30.300 0.021 0.000 0.504 115 R HN 0.498 nan 8.270 nan 0.000 0.680 116 A N 1.398 124.227 122.820 0.014 0.000 2.333 116 A HA 0.095 4.415 4.320 0.000 0.000 0.298 116 A C -0.928 176.661 177.584 0.009 0.000 1.239 116 A CA -0.703 51.340 52.037 0.010 0.000 0.896 116 A CB 0.234 19.237 19.000 0.006 0.000 1.421 116 A HN 0.447 nan 8.150 nan 0.000 0.433 117 D N 1.218 121.624 120.400 0.011 0.000 2.478 117 D HA 0.091 4.731 4.640 0.000 0.000 0.234 117 D C 1.000 177.303 176.300 0.006 0.000 1.154 117 D CA 0.613 54.618 54.000 0.009 0.000 0.874 117 D CB 0.689 41.496 40.800 0.010 0.000 1.198 117 D HN 0.624 nan 8.370 nan 0.000 0.455 118 R N 2.143 122.646 120.500 0.005 0.000 2.320 118 R HA 0.036 4.376 4.340 0.000 0.000 0.193 118 R C 2.097 178.399 176.300 0.002 0.000 0.885 118 R CA -0.301 55.801 56.100 0.003 0.000 1.085 118 R CB -0.063 30.238 30.300 0.002 0.000 1.253 118 R HN 0.400 nan 8.270 nan 0.000 0.636 119 K N 1.579 121.980 120.400 0.003 0.000 2.097 119 K HA -0.232 4.088 4.320 0.000 0.000 0.214 119 K C 1.809 178.411 176.600 0.002 0.000 1.052 119 K CA 1.797 58.085 56.287 0.002 0.000 0.932 119 K CB 0.050 32.551 32.500 0.002 0.000 0.716 119 K HN 0.092 nan 8.250 nan 0.000 0.455 120 R N -0.356 120.146 120.500 0.004 0.000 2.140 120 R HA 0.050 4.390 4.340 0.000 0.000 0.213 120 R C 2.355 178.657 176.300 0.004 0.000 1.059 120 R CA 0.418 56.521 56.100 0.005 0.000 1.000 120 R CB -0.089 30.215 30.300 0.007 0.000 0.910 120 R HN 0.238 nan 8.270 nan 0.000 0.455 121 I N 1.842 122.414 120.570 0.003 0.000 2.315 121 I HA -0.206 3.964 4.170 0.000 0.000 0.248 121 I C 1.150 177.267 176.117 -0.001 0.000 1.117 121 I CA 1.622 62.923 61.300 0.001 0.000 1.404 121 I CB -0.551 37.449 38.000 0.000 0.000 1.071 121 I HN 0.095 nan 8.210 nan 0.000 0.419 122 D N 0.281 120.681 120.400 -0.000 0.000 2.103 122 D HA -0.189 4.451 4.640 0.000 0.000 0.199 122 D C 2.110 178.410 176.300 -0.001 0.000 0.978 122 D CA 0.995 54.995 54.000 -0.001 0.000 0.829 122 D CB -0.311 40.489 40.800 -0.001 0.000 0.981 122 D HN 0.554 nan 8.370 nan 0.000 0.464 123 Q N 0.555 120.355 119.800 -0.000 0.000 2.500 123 Q HA -0.106 4.234 4.340 0.000 0.000 0.213 123 Q C 0.569 176.569 176.000 -0.000 0.000 0.974 123 Q CA 0.896 56.699 55.803 0.000 0.000 0.918 123 Q CB -0.010 28.729 28.738 0.001 0.000 0.980 123 Q HN 0.185 nan 8.270 nan 0.000 0.505 124 D N 0.915 121.315 120.400 -0.001 0.000 2.213 124 D HA -0.031 4.609 4.640 0.000 0.000 0.205 124 D C 1.911 178.208 176.300 -0.004 0.000 0.961 124 D CA 0.450 54.449 54.000 -0.003 0.000 0.853 124 D CB 0.072 40.870 40.800 -0.004 0.000 0.967 124 D HN 0.225 nan 8.370 nan 0.000 0.496 125 R N 1.038 121.536 120.500 -0.004 0.000 2.062 125 R HA 0.064 4.404 4.340 0.000 0.000 0.229 125 R C 2.120 178.418 176.300 -0.004 0.000 1.128 125 R CA 0.877 56.974 56.100 -0.005 0.000 0.960 125 R CB -0.698 29.599 30.300 -0.005 0.000 0.855 125 R HN 0.076 nan 8.270 nan 0.000 0.432 126 A N 1.185 124.004 122.820 -0.003 0.000 2.178 126 A HA 0.016 4.336 4.320 0.000 0.000 0.218 126 A C 1.971 179.554 177.584 -0.002 0.000 1.157 126 A CA 1.301 53.336 52.037 -0.002 0.000 0.689 126 A CB -0.302 18.697 19.000 -0.001 0.000 0.787 126 A HN 0.316 nan 8.150 nan 0.000 0.465 127 A N 0.602 123.420 122.820 -0.003 0.000 2.252 127 A HA 0.164 4.484 4.320 0.000 0.000 0.207 127 A C 1.286 178.867 177.584 -0.004 0.000 1.194 127 A CA 0.967 53.002 52.037 -0.003 0.000 0.809 127 A CB -0.511 18.487 19.000 -0.003 0.000 0.814 127 A HN 0.619 nan 8.150 nan 0.000 0.482 128 E N -0.271 119.927 120.200 -0.004 0.000 2.505 128 E HA -0.047 4.304 4.350 0.000 0.000 0.197 128 E C 0.842 177.439 176.600 -0.004 0.000 1.111 128 E CA -0.051 56.346 56.400 -0.005 0.000 0.887 128 E CB -0.588 29.109 29.700 -0.005 0.000 0.913 128 E HN 0.259 nan 8.360 nan 0.000 0.517 129 R N 1.451 121.949 120.500 -0.003 0.000 3.491 129 R HA 0.116 4.456 4.340 0.000 0.000 0.186 129 R C 0.405 176.703 176.300 -0.003 0.000 1.737 129 R CA 0.463 56.562 56.100 -0.003 0.000 1.218 129 R CB -1.078 29.220 30.300 -0.002 0.000 1.301 129 R HN 0.266 nan 8.270 nan 0.000 0.703 130 A N 2.715 125.533 122.820 -0.004 0.000 2.275 130 A HA 0.321 4.641 4.320 0.000 0.000 0.212 130 A C 0.912 178.494 177.584 -0.003 0.000 1.201 130 A CA 0.276 52.311 52.037 -0.004 0.000 0.843 130 A CB -0.082 18.915 19.000 -0.005 0.000 0.873 130 A HN 0.685 nan 8.150 nan 0.000 0.492 131 A N 1.347 124.166 122.820 -0.003 0.000 2.500 131 A HA 0.033 4.353 4.320 0.000 0.000 0.281 131 A C 0.333 177.916 177.584 -0.002 0.000 1.092 131 A CA 0.528 52.563 52.037 -0.002 0.000 0.909 131 A CB -0.721 18.278 19.000 -0.002 0.000 0.958 131 A HN 0.456 nan 8.150 nan 0.000 0.535 132 K N 2.771 123.170 120.400 -0.003 0.000 2.180 132 K HA 0.116 4.436 4.320 0.000 0.000 0.250 132 K C -0.140 176.459 176.600 -0.002 0.000 1.135 132 K CA -0.274 56.012 56.287 -0.002 0.000 1.037 132 K CB 0.434 32.932 32.500 -0.003 0.000 1.624 132 K HN 0.666 nan 8.250 nan 0.000 0.382 133 E N 3.074 123.273 120.200 -0.002 0.000 2.168 133 E HA -0.078 4.272 4.350 0.000 0.000 0.254 133 E C -0.922 175.677 176.600 -0.002 0.000 1.228 133 E CA 0.323 56.722 56.400 -0.002 0.000 0.956 133 E CB 0.125 29.824 29.700 -0.001 0.000 1.031 133 E HN 0.260 nan 8.360 nan 0.000 0.441 134 E N 3.084 123.283 120.200 -0.002 0.000 2.274 134 E HA 0.549 4.899 4.350 0.000 0.000 0.269 134 E C -1.364 175.235 176.600 -0.002 0.000 0.891 134 E CA -0.139 56.260 56.400 -0.002 0.000 0.784 134 E CB 1.064 30.763 29.700 -0.002 0.000 1.225 134 E HN 0.461 nan 8.360 nan 0.000 0.412 135 A N 3.748 126.567 122.820 -0.001 0.000 2.429 135 A HA -0.121 4.199 4.320 0.000 0.000 0.290 135 A C 0.424 178.007 177.584 -0.001 0.000 1.439 135 A CA 1.719 53.755 52.037 -0.001 0.000 0.731 135 A CB -1.805 17.194 19.000 -0.001 0.000 1.138 135 A HN 0.624 nan 8.150 nan 0.000 0.384 136 Q N -1.047 118.752 119.800 -0.001 0.000 1.858 136 Q HA 0.176 4.516 4.340 0.000 0.000 0.148 136 Q C -0.795 175.205 176.000 -0.001 0.000 0.613 136 Q CA 1.068 56.871 55.803 -0.001 0.000 0.901 136 Q CB 0.395 29.133 28.738 -0.001 0.000 1.050 136 Q HN 0.535 nan 8.270 nan 0.000 0.263 137 K N 0.623 121.023 120.400 -0.001 0.000 2.626 137 K HA 0.893 5.213 4.320 0.000 0.000 0.223 137 K C -1.183 175.417 176.600 -0.001 0.000 0.992 137 K CA 0.224 56.511 56.287 -0.001 0.000 1.024 137 K CB 1.299 33.798 32.500 -0.001 0.000 1.225 137 K HN 0.338 nan 8.250 nan 0.000 0.498 138 A N 0.000 122.820 122.820 -0.001 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486