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 2wrr_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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N -0.003 118.700 118.700 0.005 0.000 2.181 2 N HA 0.344 5.084 4.740 0.000 0.000 0.207 2 N C 0.464 175.977 175.510 0.004 0.000 1.182 2 N CA 0.127 53.179 53.050 0.004 0.000 0.893 2 N CB 0.996 39.485 38.487 0.003 0.000 1.032 2 N HN 0.310 nan 8.380 nan 0.000 0.513 3 R N -0.210 120.293 120.500 0.006 0.000 2.478 3 R HA 0.155 4.495 4.340 0.000 0.000 0.377 3 R C 1.100 177.405 176.300 0.009 0.000 0.853 3 R CA 0.332 56.436 56.100 0.006 0.000 1.113 3 R CB 0.516 30.819 30.300 0.005 0.000 1.725 3 R HN 0.080 nan 8.270 nan 0.000 0.524 4 G N 2.177 110.982 108.800 0.010 0.000 2.850 4 G HA2 -0.492 3.468 3.960 0.000 0.000 0.353 4 G HA3 -0.492 3.468 3.960 0.000 0.000 0.353 4 G C 1.160 176.070 174.900 0.016 0.000 0.983 4 G CA 2.125 47.232 45.100 0.013 0.000 0.832 4 G HN 0.437 nan 8.290 nan 0.000 0.889 5 A N -0.491 122.340 122.820 0.018 0.000 2.186 5 A HA 0.249 4.569 4.320 0.000 0.000 0.219 5 A C 2.433 180.031 177.584 0.023 0.000 1.159 5 A CA 1.833 53.884 52.037 0.024 0.000 0.680 5 A CB -0.246 18.769 19.000 0.025 0.000 0.787 5 A HN 0.740 nan 8.150 nan 0.000 0.467 6 L N -0.841 120.392 121.223 0.016 0.000 2.554 6 L HA 0.092 4.432 4.340 0.000 0.000 0.226 6 L C 1.883 178.758 176.870 0.010 0.000 1.137 6 L CA 0.361 55.208 54.840 0.013 0.000 0.863 6 L CB -0.073 41.991 42.059 0.008 0.000 0.985 6 L HN 0.420 nan 8.230 nan 0.000 0.451 7 I N -0.913 119.664 120.570 0.012 0.000 2.585 7 I HA -0.183 3.987 4.170 0.000 0.000 0.254 7 I C 2.096 178.221 176.117 0.014 0.000 1.129 7 I CA 0.630 61.936 61.300 0.010 0.000 1.455 7 I CB -0.027 37.980 38.000 0.011 0.000 1.111 7 I HN 0.136 nan 8.210 nan 0.000 0.433 8 K N 1.035 121.449 120.400 0.023 0.000 2.211 8 K HA -0.044 4.276 4.320 0.000 0.000 0.203 8 K C 1.786 178.401 176.600 0.025 0.000 1.050 8 K CA 1.004 57.311 56.287 0.033 0.000 0.945 8 K CB -0.077 32.453 32.500 0.049 0.000 0.732 8 K HN 0.332 nan 8.250 nan 0.000 0.451 9 L N 0.936 122.171 121.223 0.020 0.000 2.633 9 L HA -0.097 4.243 4.340 0.000 0.000 0.235 9 L C 1.760 178.618 176.870 -0.021 0.000 1.163 9 L CA 0.244 55.089 54.840 0.008 0.000 0.859 9 L CB -0.328 41.739 42.059 0.014 0.000 0.973 9 L HN -0.029 nan 8.230 nan 0.000 0.451 10 V N -1.132 118.772 119.914 -0.017 0.000 2.627 10 V HA -0.059 4.061 4.120 0.000 0.000 0.239 10 V C 1.991 178.069 176.094 -0.027 0.000 1.077 10 V CA 0.730 63.014 62.300 -0.026 0.000 1.103 10 V CB -0.045 31.770 31.823 -0.014 0.000 0.802 10 V HN 0.258 nan 8.190 nan 0.000 0.482 11 E N 1.022 121.223 120.200 0.002 0.000 2.396 11 E HA -0.115 4.235 4.350 0.000 0.000 0.200 11 E C 1.829 178.466 176.600 0.063 0.000 1.023 11 E CA 0.823 57.259 56.400 0.061 0.000 0.857 11 E CB -0.500 29.248 29.700 0.079 0.000 0.775 11 E HN 0.434 nan 8.360 nan 0.000 0.525 12 S N 1.131 116.770 115.700 -0.101 0.000 2.894 12 S HA -0.013 4.457 4.470 0.000 0.000 0.231 12 S C 0.643 175.115 174.600 -0.214 0.000 0.971 12 S CA 0.128 58.121 58.200 -0.345 0.000 1.005 12 S CB -0.136 62.905 63.200 -0.265 0.000 0.799 12 S HN 0.119 nan 8.310 nan 0.000 0.527 13 R N 1.018 121.482 120.500 -0.060 0.000 4.464 13 R HA 0.184 4.524 4.340 0.000 0.000 0.229 13 R C -0.497 175.619 176.300 -0.307 0.000 1.916 13 R CA 0.092 56.089 56.100 -0.172 0.000 1.601 13 R CB -0.878 29.299 30.300 -0.206 0.000 1.315 13 R HN 0.501 nan 8.270 nan 0.000 0.725 14 Y N -2.118 118.013 120.300 -0.282 0.000 2.437 14 Y HA 0.078 4.628 4.550 0.000 0.000 0.266 14 Y C 1.066 176.834 175.900 -0.221 0.000 1.077 14 Y CA -0.815 57.174 58.100 -0.184 0.000 1.235 14 Y CB 0.127 38.525 38.460 -0.104 0.000 1.303 14 Y HN -0.079 nan 8.280 nan 0.000 0.536 15 V N 2.839 122.638 119.914 -0.192 0.000 3.233 15 V HA -0.060 4.060 4.120 0.000 0.000 0.290 15 V C 0.449 176.341 176.094 -0.336 0.000 1.275 15 V CA 0.109 62.147 62.300 -0.438 0.000 1.375 15 V CB 0.631 32.287 31.823 -0.277 0.000 0.980 15 V HN 0.234 nan 8.190 nan 0.000 0.521 16 R N 2.675 122.931 120.500 -0.406 0.000 3.067 16 R HA 0.609 4.949 4.340 0.000 0.000 0.222 16 R C 0.245 176.474 176.300 -0.118 0.000 1.551 16 R CA 0.124 56.119 56.100 -0.174 0.000 1.034 16 R CB 0.777 31.026 30.300 -0.085 0.000 1.889 16 R HN 0.825 nan 8.270 nan 0.000 0.526 17 T N 0.091 114.604 114.554 -0.069 0.000 5.134 17 T HA -0.002 4.348 4.350 0.000 0.000 0.324 17 T C -0.808 173.867 174.700 -0.042 0.000 0.908 17 T CA 0.034 62.100 62.100 -0.058 0.000 0.526 17 T CB -0.248 68.584 68.868 -0.060 0.000 0.705 17 T HN 0.659 nan 8.240 nan 0.000 0.406 18 D N 1.377 121.759 120.400 -0.030 0.000 2.363 18 D HA 0.181 4.821 4.640 0.000 0.000 0.214 18 D C 0.489 176.786 176.300 -0.006 0.000 1.093 18 D CA -0.233 53.757 54.000 -0.017 0.000 0.837 18 D CB 0.201 40.994 40.800 -0.013 0.000 0.948 18 D HN 0.477 nan 8.370 nan 0.000 0.507 19 L N 1.386 122.600 121.223 -0.014 0.000 2.255 19 L HA 0.422 4.762 4.340 0.000 0.000 0.289 19 L C -2.276 174.571 176.870 -0.038 0.000 1.046 19 L CA -1.935 52.905 54.840 0.000 0.000 0.816 19 L CB 0.503 42.556 42.059 -0.009 0.000 1.197 19 L HN -0.416 nan 8.230 nan 0.000 0.427 20 P HA -0.085 nan 4.420 nan 0.000 0.264 20 P C -0.322 176.858 177.300 -0.199 0.000 1.179 20 P CA 0.047 63.154 63.100 0.011 0.000 0.763 20 P CB 0.496 32.285 31.700 0.149 0.000 0.806 21 E N 3.169 123.236 120.200 -0.221 0.000 1.856 21 E HA 0.137 4.487 4.350 0.000 0.000 0.263 21 E C -0.190 176.231 176.600 -0.298 0.000 1.137 21 E CA -0.455 55.713 56.400 -0.387 0.000 1.007 21 E CB -0.311 29.259 29.700 -0.217 0.000 1.117 21 E HN 0.278 nan 8.360 nan 0.000 0.438 22 F N 1.929 121.863 119.950 -0.027 0.000 2.364 22 F HA 0.601 5.128 4.527 0.000 0.000 0.242 22 F C 0.160 175.960 175.800 0.001 0.000 0.885 22 F CA -0.961 57.038 58.000 -0.002 0.000 1.095 22 F CB 0.150 39.161 39.000 0.018 0.000 2.077 22 F HN 0.190 nan 8.300 nan 0.000 0.628 23 R N -3.137 117.688 120.500 0.542 0.000 3.791 23 R HA 0.173 4.513 4.340 0.000 0.000 0.261 23 R C -3.270 173.184 176.300 0.256 0.000 0.979 23 R CA -1.562 54.739 56.100 0.335 0.000 1.020 23 R CB -0.551 29.829 30.300 0.133 0.000 1.256 23 R HN 0.242 nan 8.270 nan 0.000 0.563 24 P HA -0.239 nan 4.420 nan 0.000 0.024 24 P C -0.247 177.101 177.300 0.080 0.000 0.563 24 P CA 2.038 65.202 63.100 0.107 0.000 1.021 24 P CB -0.533 31.219 31.700 0.086 0.000 1.859 25 G N -0.146 108.699 108.800 0.075 0.000 3.377 25 G HA2 0.354 4.314 3.960 0.000 0.000 0.182 25 G HA3 0.354 4.314 3.960 0.000 0.000 0.182 25 G C -1.070 173.836 174.900 0.009 0.000 1.166 25 G CA -0.103 45.028 45.100 0.052 0.000 0.771 25 G HN 0.178 nan 8.290 nan 0.000 0.701 26 D N 0.068 120.472 120.400 0.007 0.000 2.405 26 D HA 0.506 5.146 4.640 0.000 0.000 0.264 26 D C -0.150 176.135 176.300 -0.025 0.000 1.240 26 D CA -0.227 53.764 54.000 -0.016 0.000 0.893 26 D CB 1.010 41.807 40.800 -0.005 0.000 1.198 26 D HN 0.270 nan 8.370 nan 0.000 0.514 27 T N 0.389 114.897 114.554 -0.077 0.000 2.864 27 T HA 0.829 5.179 4.350 0.000 0.000 0.276 27 T C -1.034 173.643 174.700 -0.038 0.000 1.006 27 T CA -0.500 61.551 62.100 -0.082 0.000 0.970 27 T CB 1.084 69.812 68.868 -0.233 0.000 1.420 27 T HN 0.044 nan 8.240 nan 0.000 0.601 28 V N 1.452 121.361 119.914 -0.008 0.000 2.859 28 V HA 0.621 4.741 4.120 0.000 0.000 0.257 28 V C -1.389 174.739 176.094 0.056 0.000 1.691 28 V CA -0.830 61.505 62.300 0.058 0.000 0.901 28 V CB 2.061 33.918 31.823 0.055 0.000 1.246 28 V HN 0.945 nan 8.190 nan 0.000 0.466 29 R N 1.506 122.051 120.500 0.075 0.000 2.824 29 R HA 0.565 4.905 4.340 0.000 0.000 0.267 29 R C -0.606 175.676 176.300 -0.030 0.000 1.035 29 R CA -0.039 56.076 56.100 0.025 0.000 0.887 29 R CB 1.449 31.749 30.300 -0.001 0.000 1.262 29 R HN 1.193 nan 8.270 nan 0.000 0.487 30 V N 0.325 120.245 119.914 0.010 0.000 3.524 30 V HA 0.611 4.731 4.120 0.000 0.000 0.303 30 V C 0.256 176.334 176.094 -0.027 0.000 1.130 30 V CA 0.646 62.963 62.300 0.027 0.000 1.225 30 V CB 0.675 32.525 31.823 0.045 0.000 1.056 30 V HN 1.074 nan 8.190 nan 0.000 0.495 31 S N 0.549 116.297 115.700 0.080 0.000 2.669 31 S HA 0.384 4.854 4.470 0.000 0.000 0.266 31 S C 0.280 175.105 174.600 0.375 0.000 1.149 31 S CA -0.463 57.809 58.200 0.120 0.000 0.842 31 S CB 0.360 63.570 63.200 0.017 0.000 1.160 31 S HN 1.579 nan 8.310 nan 0.000 0.487 32 Y N 0.199 120.511 120.300 0.020 0.000 1.436 32 Y HA -0.032 4.518 4.550 0.000 0.000 0.104 32 Y C 0.594 176.520 175.900 0.042 0.000 0.658 32 Y CA 1.026 59.147 58.100 0.034 0.000 0.447 32 Y CB -0.506 37.979 38.460 0.041 0.000 0.596 32 Y HN 0.748 nan 8.280 nan 0.000 0.767 33 K N -0.527 119.749 120.400 -0.206 0.000 3.084 33 K HA -0.064 4.256 4.320 0.000 0.000 0.629 33 K C -1.505 175.000 176.600 -0.159 0.000 1.111 33 K CA 0.594 56.700 56.287 -0.302 0.000 0.969 33 K CB -1.273 31.179 32.500 -0.080 0.000 2.095 33 K HN 0.414 nan 8.250 nan 0.000 0.385 34 V N 3.582 123.376 119.914 -0.201 0.000 2.450 34 V HA 0.170 4.290 4.120 0.000 0.000 0.281 34 V C 0.780 176.836 176.094 -0.064 0.000 1.019 34 V CA 0.642 62.899 62.300 -0.072 0.000 1.062 34 V CB 0.166 31.964 31.823 -0.041 0.000 0.979 34 V HN 0.543 nan 8.190 nan 0.000 0.477 35 K N 2.982 123.364 120.400 -0.031 0.000 2.587 35 K HA 0.500 4.820 4.320 0.000 0.000 0.276 35 K C -0.847 175.748 176.600 -0.008 0.000 0.956 35 K CA -1.013 55.260 56.287 -0.023 0.000 0.857 35 K CB 1.615 34.099 32.500 -0.027 0.000 1.431 35 K HN 0.445 nan 8.250 nan 0.000 0.420 36 E N 1.002 121.198 120.200 -0.006 0.000 2.966 36 E HA -0.208 4.142 4.350 0.000 0.000 0.153 36 E C 0.470 177.072 176.600 0.003 0.000 1.949 36 E CA 0.808 57.207 56.400 -0.001 0.000 0.672 36 E CB -1.447 28.253 29.700 0.000 0.000 1.072 36 E HN 1.056 nan 8.360 nan 0.000 0.344 37 G N 3.256 112.058 108.800 0.004 0.000 2.473 37 G HA2 -0.362 3.598 3.960 0.000 0.000 0.307 37 G HA3 -0.362 3.598 3.960 0.000 0.000 0.307 37 G C 0.069 174.975 174.900 0.010 0.000 0.937 37 G CA 1.405 46.510 45.100 0.007 0.000 0.947 37 G HN 0.914 nan 8.290 nan 0.000 0.513 38 N N -2.886 115.820 118.700 0.011 0.000 3.452 38 N HA 0.335 5.075 4.740 0.000 0.000 0.231 38 N C -0.964 174.557 175.510 0.019 0.000 1.264 38 N CA -1.245 51.815 53.050 0.017 0.000 0.928 38 N CB 0.688 39.185 38.487 0.016 0.000 1.547 38 N HN -0.036 nan 8.380 nan 0.000 0.509 39 R N 0.979 121.498 120.500 0.030 0.000 3.436 39 R HA 0.356 4.696 4.340 0.000 0.000 0.247 39 R C -0.294 176.035 176.300 0.050 0.000 1.434 39 R CA -0.285 55.841 56.100 0.044 0.000 1.543 39 R CB 0.190 30.528 30.300 0.064 0.000 1.289 39 R HN 0.719 nan 8.270 nan 0.000 0.664 40 T N -2.731 111.845 114.554 0.037 0.000 2.716 40 T HA 0.589 4.939 4.350 0.000 0.000 0.286 40 T C -0.517 174.205 174.700 0.037 0.000 1.052 40 T CA -1.067 61.057 62.100 0.040 0.000 1.024 40 T CB 1.445 70.331 68.868 0.030 0.000 1.349 40 T HN 0.372 nan 8.240 nan 0.000 0.525 41 R N 0.420 120.944 120.500 0.039 0.000 1.168 41 R HA -0.142 4.198 4.340 0.000 0.000 0.418 41 R C -0.998 175.335 176.300 0.055 0.000 1.353 41 R CA 0.608 56.731 56.100 0.038 0.000 1.272 41 R CB -1.336 28.980 30.300 0.026 0.000 3.598 41 R HN 0.974 nan 8.270 nan 0.000 0.493 42 I N 1.675 122.282 120.570 0.063 0.000 2.359 42 I HA 0.350 4.521 4.170 0.000 0.000 0.284 42 I C 0.126 176.295 176.117 0.087 0.000 1.018 42 I CA -1.004 60.350 61.300 0.089 0.000 1.173 42 I CB 1.680 39.729 38.000 0.081 0.000 1.326 42 I HN 0.455 nan 8.210 nan 0.000 0.462 43 Q N 4.577 124.441 119.800 0.106 0.000 2.314 43 Q HA 0.245 4.585 4.340 0.000 0.000 0.258 43 Q C -0.806 175.288 176.000 0.157 0.000 0.954 43 Q CA 0.244 56.116 55.803 0.116 0.000 0.890 43 Q CB 1.202 30.015 28.738 0.126 0.000 1.210 43 Q HN 0.744 nan 8.270 nan 0.000 0.410 44 D N 1.683 122.161 120.400 0.130 0.000 2.478 44 D HA 0.341 4.981 4.640 0.000 0.000 0.274 44 D C -0.968 175.493 176.300 0.269 0.000 1.234 44 D CA 0.013 54.102 54.000 0.148 0.000 1.069 44 D CB 0.439 41.284 40.800 0.075 0.000 1.113 44 D HN 0.532 nan 8.370 nan 0.000 0.571 45 F N -0.092 119.881 119.950 0.038 0.000 2.806 45 F HA 0.134 4.661 4.527 0.000 0.000 0.394 45 F C -0.684 175.124 175.800 0.013 0.000 1.352 45 F CA -0.551 57.478 58.000 0.049 0.000 1.122 45 F CB 0.726 39.808 39.000 0.137 0.000 2.253 45 F HN 0.040 nan 8.300 nan 0.000 0.553 46 E N 2.047 122.237 120.200 -0.017 0.000 2.175 46 E HA 0.443 4.793 4.350 0.000 0.000 0.247 46 E C 0.317 176.888 176.600 -0.050 0.000 1.259 46 E CA 0.701 57.085 56.400 -0.026 0.000 0.969 46 E CB -0.209 29.450 29.700 -0.068 0.000 1.051 46 E HN 0.632 nan 8.360 nan 0.000 0.448 47 G N 2.230 111.054 108.800 0.041 0.000 2.606 47 G HA2 0.492 4.452 3.960 0.000 0.000 0.300 47 G HA3 0.492 4.452 3.960 0.000 0.000 0.300 47 G C -1.161 173.757 174.900 0.031 0.000 1.360 47 G CA -0.692 44.427 45.100 0.031 0.000 0.783 47 G HN 0.308 nan 8.290 nan 0.000 0.484 48 I N -0.941 119.624 120.570 -0.007 0.000 2.793 48 I HA 0.770 4.940 4.170 0.000 0.000 0.313 48 I C 0.272 176.342 176.117 -0.078 0.000 0.998 48 I CA -1.623 59.649 61.300 -0.046 0.000 1.140 48 I CB 1.517 39.476 38.000 -0.068 0.000 1.327 48 I HN 0.429 nan 8.210 nan 0.000 0.491 49 V N 3.593 123.451 119.914 -0.093 0.000 2.547 49 V HA 0.497 4.617 4.120 0.000 0.000 0.299 49 V C -0.064 175.956 176.094 -0.124 0.000 1.040 49 V CA -0.014 62.217 62.300 -0.115 0.000 0.913 49 V CB 1.462 33.272 31.823 -0.022 0.000 0.992 49 V HN 0.737 nan 8.190 nan 0.000 0.449 50 I N 5.172 125.624 120.570 -0.197 0.000 4.300 50 I HA 0.383 4.553 4.170 0.000 0.000 0.234 50 I C 1.247 177.208 176.117 -0.260 0.000 1.037 50 I CA 0.501 61.630 61.300 -0.285 0.000 1.620 50 I CB -0.379 37.330 38.000 -0.484 0.000 1.514 50 I HN 0.775 nan 8.210 nan 0.000 0.462 51 R N 2.245 122.536 120.500 -0.349 0.000 2.577 51 R HA 0.570 4.910 4.340 0.000 0.000 0.269 51 R C -0.956 175.350 176.300 0.010 0.000 1.084 51 R CA -0.153 55.839 56.100 -0.180 0.000 1.163 51 R CB 0.895 31.097 30.300 -0.164 0.000 1.100 51 R HN 0.261 nan 8.270 nan 0.000 0.547 52 I N 2.139 122.756 120.570 0.078 0.000 2.603 52 I HA 0.201 4.371 4.170 0.000 0.000 0.276 52 I C -0.219 175.959 176.117 0.103 0.000 1.133 52 I CA -0.553 60.838 61.300 0.153 0.000 1.070 52 I CB 1.715 39.817 38.000 0.170 0.000 1.215 52 I HN 0.679 nan 8.210 nan 0.000 0.487 53 R N 5.320 125.876 120.500 0.093 0.000 4.559 53 R HA 0.161 4.501 4.340 0.000 0.000 0.177 53 R C -0.065 176.257 176.300 0.036 0.000 1.875 53 R CA -0.320 55.814 56.100 0.056 0.000 1.509 53 R CB -0.458 29.863 30.300 0.036 0.000 1.395 53 R HN 0.407 nan 8.270 nan 0.000 0.830 54 R N 1.580 122.103 120.500 0.037 0.000 2.486 54 R HA -0.090 4.250 4.340 0.000 0.000 0.303 54 R C 0.280 176.593 176.300 0.021 0.000 0.958 54 R CA 0.401 56.515 56.100 0.022 0.000 1.077 54 R CB -0.041 30.271 30.300 0.021 0.000 0.921 54 R HN 0.307 nan 8.270 nan 0.000 0.406 55 N N 1.671 120.383 118.700 0.019 0.000 2.605 55 N HA 0.124 4.864 4.740 0.000 0.000 0.265 55 N C 0.385 175.929 175.510 0.057 0.000 1.625 55 N CA 0.660 53.725 53.050 0.026 0.000 0.862 55 N CB 0.686 39.177 38.487 0.006 0.000 1.415 55 N HN 0.718 nan 8.380 nan 0.000 0.513 56 G N 1.673 110.517 108.800 0.074 0.000 2.686 56 G HA2 -0.468 3.492 3.960 0.000 0.000 0.329 56 G HA3 -0.468 3.492 3.960 0.000 0.000 0.329 56 G C 0.917 175.954 174.900 0.228 0.000 1.187 56 G CA 0.647 45.823 45.100 0.126 0.000 0.965 56 G HN 0.467 nan 8.290 nan 0.000 0.549 57 F N 3.377 123.375 119.950 0.081 0.000 1.982 57 F HA -0.101 4.426 4.527 0.000 0.000 0.296 57 F C 2.255 178.110 175.800 0.091 0.000 1.199 57 F CA 1.958 60.051 58.000 0.155 0.000 1.174 57 F CB -0.373 38.687 39.000 0.100 0.000 0.963 57 F HN 0.520 nan 8.300 nan 0.000 0.495 58 N N 1.245 119.717 118.700 -0.381 0.000 2.715 58 N HA -0.017 4.723 4.740 0.000 0.000 0.254 58 N C -0.384 174.954 175.510 -0.287 0.000 1.306 58 N CA 0.272 52.948 53.050 -0.622 0.000 0.956 58 N CB -0.713 37.357 38.487 -0.694 0.000 1.296 58 N HN 0.246 nan 8.380 nan 0.000 0.512 59 T N -0.579 113.871 114.554 -0.174 0.000 2.902 59 T HA 0.079 4.429 4.350 0.000 0.000 0.301 59 T C 0.538 175.196 174.700 -0.070 0.000 1.012 59 T CA -0.438 61.614 62.100 -0.080 0.000 1.151 59 T CB 1.099 69.945 68.868 -0.037 0.000 0.946 59 T HN 0.317 nan 8.240 nan 0.000 0.542 60 T N 2.814 117.381 114.554 0.023 0.000 3.068 60 T HA 0.492 4.842 4.350 0.000 0.000 0.364 60 T C 0.058 174.907 174.700 0.249 0.000 1.161 60 T CA -1.144 61.036 62.100 0.133 0.000 1.155 60 T CB -0.442 68.435 68.868 0.014 0.000 1.060 60 T HN 0.702 nan 8.240 nan 0.000 0.513 61 F N 1.514 121.470 119.950 0.009 0.000 2.408 61 F HA 0.733 5.260 4.527 0.000 0.000 0.303 61 F C 0.364 176.108 175.800 -0.093 0.000 1.268 61 F CA -0.734 57.269 58.000 0.005 0.000 1.218 61 F CB 0.377 39.446 39.000 0.115 0.000 1.283 61 F HN 0.558 nan 8.300 nan 0.000 0.545 62 T N -0.990 113.330 114.554 -0.391 0.000 2.933 62 T HA 0.623 4.973 4.350 0.000 0.000 0.305 62 T C -1.199 173.170 174.700 -0.552 0.000 1.092 62 T CA -0.797 60.945 62.100 -0.596 0.000 1.008 62 T CB 1.345 69.996 68.868 -0.363 0.000 1.102 62 T HN 0.658 nan 8.240 nan 0.000 0.469 63 V N 2.467 122.011 119.914 -0.616 0.000 2.667 63 V HA 0.814 4.934 4.120 0.000 0.000 0.308 63 V C 0.172 176.195 176.094 -0.118 0.000 1.048 63 V CA -1.058 61.044 62.300 -0.331 0.000 0.928 63 V CB 1.776 33.438 31.823 -0.268 0.000 1.004 63 V HN 1.117 nan 8.190 nan 0.000 0.444 64 R N 2.568 123.064 120.500 -0.007 0.000 2.771 64 R HA 0.816 5.156 4.340 0.000 0.000 0.274 64 R C -1.378 174.940 176.300 0.029 0.000 0.987 64 R CA -0.723 55.393 56.100 0.026 0.000 0.908 64 R CB 2.058 32.322 30.300 -0.060 0.000 1.213 64 R HN 0.793 nan 8.270 nan 0.000 0.468 65 K N 1.430 121.824 120.400 -0.010 0.000 2.675 65 K HA 0.171 4.491 4.320 0.000 0.000 0.280 65 K C -1.992 174.548 176.600 -0.100 0.000 0.993 65 K CA -0.625 55.616 56.287 -0.077 0.000 0.863 65 K CB 1.576 33.995 32.500 -0.136 0.000 1.438 65 K HN 0.285 nan 8.250 nan 0.000 0.389 66 V N 1.209 121.062 119.914 -0.101 0.000 2.240 66 V HA 0.538 4.658 4.120 0.000 0.000 0.265 66 V C -0.550 175.467 176.094 -0.129 0.000 1.073 66 V CA -0.595 61.652 62.300 -0.088 0.000 0.857 66 V CB 0.858 32.647 31.823 -0.057 0.000 1.114 66 V HN 0.573 nan 8.190 nan 0.000 0.469 67 S N 4.615 120.219 115.700 -0.160 0.000 2.399 67 S HA 0.729 5.199 4.470 0.000 0.000 0.301 67 S C -0.686 173.842 174.600 -0.120 0.000 1.093 67 S CA -0.130 57.916 58.200 -0.255 0.000 1.077 67 S CB -0.370 62.661 63.200 -0.282 0.000 0.980 67 S HN 0.752 nan 8.310 nan 0.000 0.494 68 Y N -0.587 119.674 120.300 -0.065 0.000 2.506 68 Y HA -0.230 4.320 4.550 0.000 0.000 0.065 68 Y C 1.375 177.250 175.900 -0.042 0.000 1.701 68 Y CA 0.358 58.429 58.100 -0.048 0.000 1.420 68 Y CB -1.157 37.275 38.460 -0.047 0.000 2.065 68 Y HN 0.649 nan 8.280 nan 0.000 0.254 69 G N -0.009 108.892 108.800 0.169 0.000 2.773 69 G HA2 0.109 4.069 3.960 0.000 0.000 0.208 69 G HA3 0.109 4.069 3.960 0.000 0.000 0.208 69 G C 0.059 174.987 174.900 0.048 0.000 1.154 69 G CA 1.149 46.294 45.100 0.074 0.000 0.769 69 G HN 0.519 nan 8.290 nan 0.000 0.555 70 V N -1.316 118.632 119.914 0.057 0.000 2.960 70 V HA 0.783 4.903 4.120 0.000 0.000 0.315 70 V C 0.633 176.731 176.094 0.007 0.000 1.087 70 V CA -0.510 61.807 62.300 0.029 0.000 0.982 70 V CB 1.948 33.791 31.823 0.033 0.000 1.039 70 V HN 0.172 nan 8.190 nan 0.000 0.437 71 G N 0.853 109.654 108.800 0.001 0.000 2.367 71 G HA2 0.655 4.615 3.960 0.000 0.000 0.314 71 G HA3 0.655 4.615 3.960 0.000 0.000 0.314 71 G C -1.014 173.885 174.900 -0.001 0.000 1.130 71 G CA -0.416 44.678 45.100 -0.009 0.000 0.864 71 G HN 0.759 nan 8.290 nan 0.000 0.486 72 V N 0.621 120.534 119.914 -0.002 0.000 2.925 72 V HA 0.655 4.775 4.120 0.000 0.000 0.311 72 V C -0.691 175.454 176.094 0.085 0.000 1.104 72 V CA -1.116 61.207 62.300 0.038 0.000 0.954 72 V CB 2.083 33.926 31.823 0.033 0.000 1.022 72 V HN 0.798 nan 8.190 nan 0.000 0.427 73 E N 2.458 122.705 120.200 0.079 0.000 2.265 73 E HA 0.529 4.879 4.350 0.000 0.000 0.262 73 E C -1.082 175.452 176.600 -0.110 0.000 0.889 73 E CA -0.841 55.562 56.400 0.005 0.000 0.789 73 E CB 2.680 32.348 29.700 -0.052 0.000 1.221 73 E HN 0.474 nan 8.360 nan 0.000 0.414 74 R N 1.765 122.062 120.500 -0.339 0.000 2.700 74 R HA 0.663 5.003 4.340 0.000 0.000 0.253 74 R C -0.629 175.107 176.300 -0.940 0.000 1.091 74 R CA -0.846 54.810 56.100 -0.740 0.000 1.104 74 R CB 1.059 30.481 30.300 -1.462 0.000 1.202 74 R HN 0.419 nan 8.270 nan 0.000 0.532 75 I N 0.537 120.458 120.570 -1.083 0.000 2.722 75 I HA 0.384 4.554 4.170 0.000 0.000 0.295 75 I C -1.065 174.480 176.117 -0.952 0.000 1.161 75 I CA -0.283 60.462 61.300 -0.926 0.000 1.032 75 I CB 1.773 39.519 38.000 -0.423 0.000 1.244 75 I HN 0.370 nan 8.210 nan 0.000 0.421 76 F N 4.700 124.521 119.950 -0.215 0.000 2.539 76 F HA 0.423 4.950 4.527 0.000 0.000 0.328 76 F C -1.791 174.090 175.800 0.136 0.000 1.148 76 F CA -1.599 56.421 58.000 0.034 0.000 0.940 76 F CB 1.914 41.053 39.000 0.232 0.000 1.194 76 F HN 0.298 nan 8.300 nan 0.000 0.438 77 P HA -0.161 nan 4.420 nan 0.000 0.220 77 P C 1.134 178.317 177.300 -0.196 0.000 1.144 77 P CA 1.559 64.616 63.100 -0.073 0.000 0.800 77 P CB 0.399 32.027 31.700 -0.120 0.000 0.772 78 L N -5.046 116.189 121.223 0.020 0.000 4.110 78 L HA -0.221 4.119 4.340 0.000 0.000 0.404 78 L C -0.463 176.505 176.870 0.163 0.000 0.763 78 L CA 0.658 55.487 54.840 -0.018 0.000 2.413 78 L CB -1.278 40.642 42.059 -0.233 0.000 1.244 78 L HN 0.278 nan 8.230 nan 0.000 0.614 79 H N -1.915 117.191 119.070 0.060 0.000 2.679 79 H HA 0.584 5.140 4.556 0.000 0.000 0.360 79 H C 0.441 175.795 175.328 0.042 0.000 1.105 79 H CA 0.035 56.133 56.048 0.084 0.000 1.196 79 H CB 1.951 31.846 29.762 0.222 0.000 1.636 79 H HN 0.156 nan 8.280 nan 0.000 0.531 80 S N 1.840 117.631 115.700 0.151 0.000 4.159 80 S HA -0.178 4.292 4.470 0.000 0.000 0.612 80 S C -1.400 173.162 174.600 -0.063 0.000 1.866 80 S CA 0.657 58.892 58.200 0.058 0.000 4.249 80 S CB -1.943 61.307 63.200 0.083 0.000 0.202 80 S HN 0.622 nan 8.310 nan 0.000 0.455 81 P HA 0.081 nan 4.420 nan 0.000 0.216 81 P C 0.244 177.346 177.300 -0.330 0.000 1.150 81 P CA 1.106 63.967 63.100 -0.399 0.000 0.843 81 P CB -0.352 30.637 31.700 -1.185 0.000 0.787 82 L N 0.450 121.489 121.223 -0.308 0.000 2.742 82 L HA -0.033 4.307 4.340 0.000 0.000 0.275 82 L C 1.197 177.999 176.870 -0.113 0.000 1.141 82 L CA 0.497 55.199 54.840 -0.230 0.000 0.987 82 L CB -1.942 40.002 42.059 -0.193 0.000 1.319 82 L HN 0.067 nan 8.230 nan 0.000 0.478 83 I N 0.986 121.506 120.570 -0.083 0.000 3.950 83 I HA 0.323 4.493 4.170 0.000 0.000 0.217 83 I C 0.851 176.950 176.117 -0.030 0.000 1.498 83 I CA -1.043 60.237 61.300 -0.034 0.000 0.801 83 I CB 0.080 38.075 38.000 -0.007 0.000 1.804 83 I HN 0.728 nan 8.210 nan 0.000 0.837 84 Q N 0.741 120.535 119.800 -0.010 0.000 2.448 84 Q HA -0.058 4.282 4.340 0.000 0.000 0.336 84 Q C -0.698 175.300 176.000 -0.004 0.000 1.277 84 Q CA 0.711 56.514 55.803 -0.001 0.000 1.033 84 Q CB 0.045 28.787 28.738 0.007 0.000 1.286 84 Q HN 0.661 nan 8.270 nan 0.000 0.448 85 K N 0.906 121.316 120.400 0.017 0.000 2.972 85 K HA 0.257 4.577 4.320 0.000 0.000 0.187 85 K C -0.432 176.199 176.600 0.051 0.000 1.122 85 K CA -0.294 56.011 56.287 0.030 0.000 1.080 85 K CB 0.397 32.933 32.500 0.060 0.000 0.720 85 K HN 0.740 nan 8.250 nan 0.000 0.429 86 I N 3.314 123.908 120.570 0.040 0.000 2.996 86 I HA -0.171 3.999 4.170 0.000 0.000 0.310 86 I C 0.101 176.244 176.117 0.044 0.000 1.225 86 I CA 0.474 61.800 61.300 0.043 0.000 1.442 86 I CB 0.316 38.334 38.000 0.029 0.000 1.334 86 I HN 0.274 nan 8.210 nan 0.000 0.550 87 D N 7.138 127.572 120.400 0.058 0.000 2.387 87 D HA 0.216 4.856 4.640 0.000 0.000 0.251 87 D C 0.619 176.939 176.300 0.032 0.000 1.141 87 D CA -0.439 53.589 54.000 0.046 0.000 0.987 87 D CB 1.093 41.942 40.800 0.082 0.000 1.116 87 D HN 0.316 nan 8.370 nan 0.000 0.491 88 I N -0.278 120.304 120.570 0.020 0.000 4.229 88 I HA 0.053 4.223 4.170 0.000 0.000 0.228 88 I C 0.707 176.836 176.117 0.020 0.000 0.998 88 I CA 0.140 61.450 61.300 0.015 0.000 1.530 88 I CB -0.799 37.205 38.000 0.005 0.000 1.406 88 I HN 0.299 nan 8.210 nan 0.000 0.449 89 V N 1.391 121.316 119.914 0.017 0.000 2.383 89 V HA 0.297 4.417 4.120 0.000 0.000 0.264 89 V C 0.881 176.993 176.094 0.030 0.000 1.001 89 V CA -0.471 61.842 62.300 0.023 0.000 0.828 89 V CB 0.625 32.457 31.823 0.016 0.000 1.069 89 V HN 0.364 nan 8.190 nan 0.000 0.451 90 Q N 1.989 121.817 119.800 0.047 0.000 2.084 90 Q HA -0.309 4.031 4.340 0.000 0.000 0.215 90 Q C 1.825 177.856 176.000 0.052 0.000 1.020 90 Q CA 3.447 59.289 55.803 0.066 0.000 0.887 90 Q CB -0.115 28.677 28.738 0.091 0.000 0.975 90 Q HN 0.776 nan 8.270 nan 0.000 0.413 91 R N -2.977 117.551 120.500 0.045 0.000 3.505 91 R HA -0.407 3.933 4.340 0.000 0.000 0.347 91 R C 1.459 177.787 176.300 0.047 0.000 0.679 91 R CA 1.806 57.930 56.100 0.040 0.000 0.765 91 R CB -1.969 28.349 30.300 0.031 0.000 0.653 91 R HN 0.600 nan 8.270 nan 0.000 0.385 92 G N -0.398 108.431 108.800 0.047 0.000 4.026 92 G HA2 -0.436 3.524 3.960 0.000 0.000 0.309 92 G HA3 -0.436 3.524 3.960 0.000 0.000 0.309 92 G C 0.121 175.057 174.900 0.060 0.000 1.411 92 G CA 0.731 45.864 45.100 0.056 0.000 1.037 92 G HN 0.497 nan 8.290 nan 0.000 0.687 93 R N -0.151 120.384 120.500 0.057 0.000 3.847 93 R HA -0.159 4.181 4.340 0.000 0.000 0.304 93 R C 1.048 177.392 176.300 0.074 0.000 1.203 93 R CA 1.808 57.942 56.100 0.056 0.000 0.835 93 R CB -2.544 27.786 30.300 0.050 0.000 1.253 93 R HN 2.121 nan 8.270 nan 0.000 0.516 94 A N 1.896 124.766 122.820 0.084 0.000 2.639 94 A HA 0.111 4.431 4.320 0.000 0.000 0.295 94 A C 1.200 178.846 177.584 0.103 0.000 1.443 94 A CA -0.051 52.055 52.037 0.115 0.000 1.117 94 A CB -0.047 19.017 19.000 0.107 0.000 1.098 94 A HN 0.118 nan 8.150 nan 0.000 0.552 95 R N 1.131 121.687 120.500 0.094 0.000 2.500 95 R HA -0.006 4.334 4.340 0.000 0.000 0.212 95 R C 0.479 176.817 176.300 0.063 0.000 1.330 95 R CA 0.576 56.712 56.100 0.059 0.000 1.262 95 R CB -1.096 29.223 30.300 0.031 0.000 0.998 95 R HN 0.813 nan 8.270 nan 0.000 0.484 96 R N -2.243 118.318 120.500 0.101 0.000 2.687 96 R HA 0.344 4.684 4.340 0.000 0.000 0.265 96 R C -0.458 175.917 176.300 0.124 0.000 1.048 96 R CA 0.041 56.208 56.100 0.112 0.000 0.884 96 R CB 0.653 31.037 30.300 0.140 0.000 1.258 96 R HN -0.075 nan 8.270 nan 0.000 0.469 97 A N 2.368 125.254 122.820 0.110 0.000 1.909 97 A HA 0.175 4.495 4.320 0.000 0.000 0.215 97 A C -0.009 177.640 177.584 0.107 0.000 1.392 97 A CA 0.716 52.813 52.037 0.100 0.000 0.599 97 A CB -0.474 18.580 19.000 0.090 0.000 1.029 97 A HN 0.517 nan 8.150 nan 0.000 0.480 98 K N 1.261 121.746 120.400 0.142 0.000 2.165 98 K HA 0.236 4.556 4.320 0.000 0.000 0.270 98 K C -0.165 176.589 176.600 0.257 0.000 1.091 98 K CA 0.058 56.452 56.287 0.178 0.000 1.019 98 K CB -0.166 32.582 32.500 0.413 0.000 1.101 98 K HN 0.434 nan 8.250 nan 0.000 0.397 99 L N 0.549 121.838 121.223 0.110 0.000 2.737 99 L HA 0.221 4.561 4.340 0.000 0.000 0.236 99 L C 0.411 177.321 176.870 0.068 0.000 1.219 99 L CA 0.024 55.004 54.840 0.234 0.000 1.021 99 L CB -1.042 41.092 42.059 0.125 0.000 1.291 99 L HN 0.370 nan 8.230 nan 0.000 0.470 100 Y N 0.598 120.926 120.300 0.047 0.000 2.264 100 Y HA -0.377 4.173 4.550 0.000 0.000 0.282 100 Y C 2.358 178.238 175.900 -0.033 0.000 1.204 100 Y CA 2.096 60.187 58.100 -0.015 0.000 1.228 100 Y CB -1.334 37.144 38.460 0.029 0.000 0.971 100 Y HN 0.526 nan 8.280 nan 0.000 0.538 101 F N 0.763 120.811 119.950 0.164 0.000 2.115 101 F HA -0.339 4.188 4.527 0.000 0.000 0.300 101 F C 2.251 178.087 175.800 0.061 0.000 1.092 101 F CA 1.183 59.238 58.000 0.091 0.000 1.245 101 F CB -1.636 37.403 39.000 0.066 0.000 0.995 101 F HN 0.155 nan 8.300 nan 0.000 0.481 102 I N 0.276 120.317 120.570 -0.882 0.000 2.285 102 I HA -0.380 3.790 4.170 0.000 0.000 0.253 102 I C 2.430 178.453 176.117 -0.157 0.000 1.104 102 I CA 1.601 62.584 61.300 -0.529 0.000 1.372 102 I CB -0.606 37.091 38.000 -0.505 0.000 1.057 102 I HN 0.224 nan 8.210 nan 0.000 0.431 103 R N 1.273 121.717 120.500 -0.093 0.000 2.280 103 R HA -0.170 4.170 4.340 0.000 0.000 0.209 103 R C 2.090 178.405 176.300 0.025 0.000 1.059 103 R CA 1.962 58.055 56.100 -0.012 0.000 0.847 103 R CB -1.111 29.211 30.300 0.036 0.000 0.763 103 R HN 0.464 nan 8.270 nan 0.000 0.452 104 N N 0.626 119.362 118.700 0.060 0.000 2.476 104 N HA -0.193 4.547 4.740 0.000 0.000 0.196 104 N C 0.284 175.833 175.510 0.065 0.000 1.024 104 N CA 1.190 54.278 53.050 0.063 0.000 0.909 104 N CB 0.021 38.555 38.487 0.078 0.000 0.947 104 N HN 0.252 nan 8.380 nan 0.000 0.450 105 L N 0.324 121.592 121.223 0.075 0.000 2.435 105 L HA 0.104 4.444 4.340 0.000 0.000 0.259 105 L C -0.091 176.813 176.870 0.057 0.000 1.563 105 L CA -0.255 54.630 54.840 0.074 0.000 0.789 105 L CB 0.775 42.898 42.059 0.106 0.000 0.989 105 L HN -0.072 nan 8.230 nan 0.000 0.522 106 S N -0.964 114.749 115.700 0.021 0.000 2.713 106 S HA 0.829 5.299 4.470 0.000 0.000 0.277 106 S C -0.115 174.489 174.600 0.006 0.000 1.168 106 S CA 0.441 58.640 58.200 -0.001 0.000 0.994 106 S CB 2.382 65.567 63.200 -0.024 0.000 1.054 106 S HN 0.629 nan 8.310 nan 0.000 0.555 107 D N 0.396 120.795 120.400 -0.003 0.000 5.160 107 D HA -0.180 4.460 4.640 0.000 0.000 0.155 107 D C 0.617 176.916 176.300 -0.001 0.000 0.820 107 D CA 0.185 54.185 54.000 -0.001 0.000 0.950 107 D CB -1.135 39.670 40.800 0.008 0.000 0.871 107 D HN 0.687 nan 8.370 nan 0.000 0.598 108 R N 1.126 121.630 120.500 0.007 0.000 2.335 108 R HA 0.363 4.703 4.340 0.000 0.000 0.210 108 R C 1.473 177.784 176.300 0.018 0.000 0.892 108 R CA 0.336 56.441 56.100 0.008 0.000 1.048 108 R CB 0.108 30.413 30.300 0.007 0.000 1.067 108 R HN 0.301 nan 8.270 nan 0.000 0.524 109 E N 1.314 121.530 120.200 0.026 0.000 2.268 109 E HA -0.085 4.265 4.350 0.000 0.000 0.195 109 E C 1.574 178.208 176.600 0.056 0.000 0.995 109 E CA 0.598 57.024 56.400 0.044 0.000 0.836 109 E CB 0.045 29.779 29.700 0.055 0.000 0.763 109 E HN 0.220 nan 8.360 nan 0.000 0.491 110 I N 1.789 122.380 120.570 0.036 0.000 2.039 110 I HA -0.264 3.906 4.170 0.000 0.000 0.233 110 I C 1.578 177.717 176.117 0.036 0.000 1.040 110 I CA 1.450 62.766 61.300 0.025 0.000 1.308 110 I CB -0.989 37.004 38.000 -0.012 0.000 1.035 110 I HN 0.158 nan 8.210 nan 0.000 0.392 111 R N 2.792 123.304 120.500 0.021 0.000 2.853 111 R HA 0.144 4.484 4.340 0.000 0.000 0.238 111 R C 0.696 177.014 176.300 0.029 0.000 1.538 111 R CA 0.177 56.290 56.100 0.022 0.000 1.166 111 R CB -0.127 30.180 30.300 0.011 0.000 1.201 111 R HN 0.591 nan 8.270 nan 0.000 0.606 112 R N -0.275 120.250 120.500 0.042 0.000 1.905 112 R HA 0.053 4.393 4.340 0.000 0.000 0.071 112 R C 0.457 176.789 176.300 0.053 0.000 0.819 112 R CA -0.641 55.483 56.100 0.041 0.000 2.878 112 R CB -0.433 29.890 30.300 0.037 0.000 1.157 112 R HN 0.134 nan 8.270 nan 0.000 0.526 113 K N 1.258 121.706 120.400 0.080 0.000 2.348 113 K HA 0.398 4.718 4.320 0.000 0.000 0.194 113 K C 0.218 176.887 176.600 0.115 0.000 1.052 113 K CA 0.488 56.841 56.287 0.110 0.000 1.004 113 K CB 0.730 33.346 32.500 0.194 0.000 0.873 113 K HN 0.247 nan 8.250 nan 0.000 0.523 114 L N 2.118 123.395 121.223 0.090 0.000 2.529 114 L HA 0.369 4.709 4.340 0.000 0.000 0.246 114 L C 0.232 177.130 176.870 0.047 0.000 1.394 114 L CA -0.651 54.234 54.840 0.074 0.000 0.906 114 L CB 0.875 42.973 42.059 0.065 0.000 1.170 114 L HN -0.217 nan 8.230 nan 0.000 0.501 115 R N 1.191 121.717 120.500 0.043 0.000 2.783 115 R HA 0.551 4.891 4.340 0.000 0.000 0.276 115 R C 0.374 176.692 176.300 0.030 0.000 1.223 115 R CA -0.157 55.962 56.100 0.032 0.000 1.173 115 R CB 0.779 31.096 30.300 0.028 0.000 1.157 115 R HN 0.473 nan 8.270 nan 0.000 0.600 116 A N 0.937 123.772 122.820 0.024 0.000 2.450 116 A HA 0.024 4.344 4.320 0.000 0.000 0.255 116 A C -0.184 177.415 177.584 0.025 0.000 1.096 116 A CA -0.058 51.993 52.037 0.024 0.000 0.778 116 A CB -0.025 18.987 19.000 0.019 0.000 1.031 116 A HN 0.533 nan 8.150 nan 0.000 0.494 117 D N 1.885 122.302 120.400 0.028 0.000 2.540 117 D HA 0.243 4.883 4.640 0.000 0.000 0.251 117 D C 1.306 177.621 176.300 0.026 0.000 1.159 117 D CA -0.297 53.721 54.000 0.029 0.000 0.974 117 D CB 0.012 40.833 40.800 0.035 0.000 0.996 117 D HN 0.528 nan 8.370 nan 0.000 0.512 118 R N 1.410 121.923 120.500 0.022 0.000 2.154 118 R HA -0.223 4.117 4.340 0.000 0.000 0.248 118 R C 1.923 178.235 176.300 0.019 0.000 1.155 118 R CA 1.164 57.276 56.100 0.019 0.000 0.979 118 R CB -0.084 30.226 30.300 0.016 0.000 0.869 118 R HN 0.340 nan 8.270 nan 0.000 0.452 119 K N 1.295 121.707 120.400 0.020 0.000 2.077 119 K HA -0.197 4.123 4.320 0.000 0.000 0.213 119 K C 1.297 177.909 176.600 0.020 0.000 1.051 119 K CA 1.625 57.924 56.287 0.019 0.000 0.929 119 K CB -0.005 32.507 32.500 0.020 0.000 0.715 119 K HN 0.148 nan 8.250 nan 0.000 0.451 120 R N 0.001 120.516 120.500 0.025 0.000 2.555 120 R HA 0.209 4.549 4.340 0.000 0.000 0.272 120 R C 1.038 177.356 176.300 0.029 0.000 1.089 120 R CA -0.010 56.107 56.100 0.029 0.000 1.126 120 R CB 0.279 30.602 30.300 0.038 0.000 1.250 120 R HN 0.346 nan 8.270 nan 0.000 0.551 121 I N -1.715 118.869 120.570 0.024 0.000 4.147 121 I HA -0.075 4.095 4.170 0.000 0.000 0.278 121 I C 1.023 177.151 176.117 0.017 0.000 1.133 121 I CA -0.090 61.223 61.300 0.022 0.000 1.317 121 I CB 0.390 38.403 38.000 0.022 0.000 1.688 121 I HN -0.041 nan 8.210 nan 0.000 0.432 122 D N 1.987 122.396 120.400 0.015 0.000 2.315 122 D HA -0.201 4.439 4.640 0.000 0.000 0.211 122 D C 1.320 177.626 176.300 0.011 0.000 0.977 122 D CA 1.268 55.275 54.000 0.012 0.000 0.894 122 D CB 0.083 40.890 40.800 0.012 0.000 0.910 122 D HN 0.565 nan 8.370 nan 0.000 0.490 123 Q N -0.362 119.445 119.800 0.012 0.000 2.206 123 Q HA 0.176 4.516 4.340 0.000 0.000 0.265 123 Q C -0.435 175.572 176.000 0.011 0.000 0.866 123 Q CA -0.132 55.678 55.803 0.010 0.000 1.073 123 Q CB 0.706 29.450 28.738 0.010 0.000 1.165 123 Q HN -0.115 nan 8.270 nan 0.000 0.465 124 D N 0.041 120.449 120.400 0.013 0.000 2.526 124 D HA 0.092 4.732 4.640 0.000 0.000 0.293 124 D C 1.113 177.420 176.300 0.012 0.000 1.081 124 D CA -0.028 53.981 54.000 0.015 0.000 0.924 124 D CB 0.555 41.367 40.800 0.020 0.000 1.498 124 D HN 0.028 nan 8.370 nan 0.000 0.497 125 R N 0.652 121.160 120.500 0.012 0.000 2.320 125 R HA 0.422 4.762 4.340 0.000 0.000 0.211 125 R C 0.753 177.058 176.300 0.008 0.000 0.931 125 R CA 0.136 56.242 56.100 0.010 0.000 1.071 125 R CB 0.358 30.664 30.300 0.010 0.000 1.025 125 R HN 0.136 nan 8.270 nan 0.000 0.495 126 A N -0.135 122.689 122.820 0.008 0.000 2.138 126 A HA 0.391 4.711 4.320 0.000 0.000 0.203 126 A C 1.315 178.902 177.584 0.005 0.000 1.286 126 A CA 0.477 52.518 52.037 0.006 0.000 0.929 126 A CB 0.491 19.494 19.000 0.006 0.000 0.975 126 A HN 0.136 nan 8.150 nan 0.000 0.480 127 A N 0.795 123.618 122.820 0.005 0.000 2.713 127 A HA 0.474 4.794 4.320 0.000 0.000 0.296 127 A C 0.690 178.276 177.584 0.004 0.000 1.255 127 A CA 0.465 52.505 52.037 0.003 0.000 0.955 127 A CB -0.347 18.654 19.000 0.003 0.000 1.149 127 A HN 0.367 nan 8.150 nan 0.000 0.538 128 E N -0.502 119.701 120.200 0.005 0.000 2.474 128 E HA 0.115 4.465 4.350 0.000 0.000 0.195 128 E C 0.648 177.250 176.600 0.003 0.000 1.039 128 E CA -0.253 56.150 56.400 0.005 0.000 0.881 128 E CB -0.489 29.215 29.700 0.007 0.000 0.970 128 E HN 0.323 nan 8.360 nan 0.000 0.486 129 R N 1.651 122.153 120.500 0.002 0.000 2.223 129 R HA -0.239 4.101 4.340 0.000 0.000 0.256 129 R C -0.453 175.848 176.300 0.001 0.000 1.013 129 R CA 0.812 56.912 56.100 0.001 0.000 0.970 129 R CB -1.399 28.901 30.300 -0.000 0.000 2.597 129 R HN 0.345 nan 8.270 nan 0.000 0.514 130 A N 4.324 127.145 122.820 0.001 0.000 3.003 130 A HA 0.590 4.910 4.320 0.000 0.000 0.301 130 A C 0.698 178.283 177.584 0.001 0.000 1.280 130 A CA 0.047 52.085 52.037 0.001 0.000 0.973 130 A CB 0.038 19.039 19.000 0.002 0.000 1.110 130 A HN 1.072 nan 8.150 nan 0.000 0.590 131 A N 0.700 123.520 122.820 0.000 0.000 2.618 131 A HA 0.223 4.543 4.320 0.000 0.000 0.293 131 A C 0.806 178.389 177.584 -0.000 0.000 1.413 131 A CA 0.167 52.204 52.037 -0.000 0.000 1.074 131 A CB -0.500 18.499 19.000 -0.001 0.000 1.087 131 A HN 0.514 nan 8.150 nan 0.000 0.553 132 K N 1.392 121.792 120.400 -0.000 0.000 2.546 132 K HA 0.000 4.320 4.320 0.000 0.000 0.198 132 K C 1.357 177.956 176.600 -0.001 0.000 1.028 132 K CA 0.358 56.645 56.287 -0.000 0.000 1.150 132 K CB 0.167 32.667 32.500 0.000 0.000 0.876 132 K HN 0.862 nan 8.250 nan 0.000 0.508 133 E N 1.690 121.889 120.200 -0.001 0.000 2.396 133 E HA -0.183 4.167 4.350 0.000 0.000 0.200 133 E C -0.085 176.515 176.600 -0.001 0.000 1.023 133 E CA 0.338 56.738 56.400 -0.001 0.000 0.857 133 E CB 0.164 29.863 29.700 -0.001 0.000 0.775 133 E HN 0.149 nan 8.360 nan 0.000 0.525 134 E N 0.418 120.618 120.200 -0.001 0.000 2.868 134 E HA -0.052 4.298 4.350 0.000 0.000 0.246 134 E C -0.529 176.070 176.600 -0.001 0.000 0.962 134 E CA 1.065 57.464 56.400 -0.002 0.000 0.955 134 E CB -0.200 29.499 29.700 -0.002 0.000 0.903 134 E HN 0.326 nan 8.360 nan 0.000 0.524 135 A N 4.465 127.284 122.820 -0.002 0.000 3.201 135 A HA -0.168 4.152 4.320 0.000 0.000 0.268 135 A C 0.582 178.165 177.584 -0.001 0.000 1.372 135 A CA 0.936 52.972 52.037 -0.002 0.000 0.753 135 A CB -1.917 17.082 19.000 -0.001 0.000 1.029 135 A HN 0.546 nan 8.150 nan 0.000 0.498 136 Q N -1.437 118.362 119.800 -0.002 0.000 1.859 136 Q HA 0.359 4.699 4.340 0.000 0.000 0.180 136 Q C 0.784 176.783 176.000 -0.002 0.000 0.765 136 Q CA 0.866 56.669 55.803 -0.001 0.000 0.888 136 Q CB 0.352 29.089 28.738 -0.001 0.000 1.230 136 Q HN 0.660 nan 8.270 nan 0.000 0.402 137 K N -1.672 118.727 120.400 -0.002 0.000 2.591 137 K HA 0.637 4.957 4.320 0.000 0.000 0.207 137 K C -0.556 176.043 176.600 -0.002 0.000 1.711 137 K CA 0.511 56.797 56.287 -0.002 0.000 1.059 137 K CB 1.940 34.438 32.500 -0.002 0.000 1.449 137 K HN 0.047 nan 8.250 nan 0.000 0.605 138 A N 0.000 122.819 122.820 -0.002 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