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 3i9e_1_R DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQK 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 3.558 122.262 118.700 0.008 0.000 2.316 2 N HA 0.049 4.789 4.740 0.000 0.000 0.296 2 N C -0.161 175.355 175.510 0.009 0.000 1.291 2 N CA 1.371 54.426 53.050 0.008 0.000 1.096 2 N CB -0.216 38.276 38.487 0.007 0.000 1.494 2 N HN 0.602 nan 8.380 nan 0.000 0.486 3 R N -0.562 119.945 120.500 0.011 0.000 2.452 3 R HA 0.016 4.356 4.340 0.000 0.000 0.087 3 R C 1.212 177.521 176.300 0.015 0.000 0.511 3 R CA 0.174 56.281 56.100 0.013 0.000 0.736 3 R CB -1.165 29.142 30.300 0.012 0.000 1.019 3 R HN 0.163 nan 8.270 nan 0.000 0.551 4 G N 2.179 110.988 108.800 0.015 0.000 2.867 4 G HA2 -0.484 3.476 3.960 0.000 0.000 0.244 4 G HA3 -0.484 3.476 3.960 0.000 0.000 0.244 4 G C 1.510 176.422 174.900 0.021 0.000 1.151 4 G CA 2.607 47.717 45.100 0.016 0.000 0.750 4 G HN 0.559 nan 8.290 nan 0.000 0.652 5 A N -0.067 122.766 122.820 0.022 0.000 1.873 5 A HA 0.014 4.334 4.320 0.000 0.000 0.218 5 A C 2.504 180.106 177.584 0.030 0.000 1.193 5 A CA 2.199 54.252 52.037 0.027 0.000 0.629 5 A CB -0.581 18.435 19.000 0.026 0.000 0.826 5 A HN 0.682 nan 8.150 nan 0.000 0.447 6 L N -0.196 121.042 121.223 0.025 0.000 2.046 6 L HA -0.126 4.214 4.340 0.000 0.000 0.208 6 L C 2.224 179.109 176.870 0.024 0.000 1.077 6 L CA 1.384 56.238 54.840 0.023 0.000 0.747 6 L CB -0.359 41.710 42.059 0.018 0.000 0.896 6 L HN 0.370 nan 8.230 nan 0.000 0.432 7 I N -0.032 120.552 120.570 0.023 0.000 2.087 7 I HA -0.405 3.765 4.170 0.000 0.000 0.240 7 I C 2.522 178.657 176.117 0.031 0.000 1.054 7 I CA 1.768 63.082 61.300 0.023 0.000 1.311 7 I CB -1.123 36.890 38.000 0.021 0.000 1.024 7 I HN 0.384 nan 8.210 nan 0.000 0.402 8 K N 0.574 120.995 120.400 0.035 0.000 2.160 8 K HA -0.181 4.139 4.320 0.000 0.000 0.206 8 K C 2.197 178.833 176.600 0.060 0.000 1.047 8 K CA 1.194 57.509 56.287 0.047 0.000 0.930 8 K CB -0.130 32.397 32.500 0.046 0.000 0.720 8 K HN 0.270 nan 8.250 nan 0.000 0.450 9 L N 0.056 121.309 121.223 0.050 0.000 2.201 9 L HA -0.169 4.171 4.340 0.000 0.000 0.212 9 L C 2.110 178.998 176.870 0.031 0.000 1.105 9 L CA 0.480 55.349 54.840 0.049 0.000 0.775 9 L CB -0.240 41.840 42.059 0.035 0.000 0.913 9 L HN 0.032 nan 8.230 nan 0.000 0.440 10 V N -0.078 119.853 119.914 0.030 0.000 2.219 10 V HA -0.316 3.804 4.120 0.000 0.000 0.248 10 V C 2.401 178.521 176.094 0.043 0.000 1.053 10 V CA 2.032 64.347 62.300 0.024 0.000 1.009 10 V CB -0.662 31.176 31.823 0.024 0.000 0.636 10 V HN 0.406 nan 8.190 nan 0.000 0.445 11 E N 0.803 121.045 120.200 0.070 0.000 2.164 11 E HA -0.198 4.152 4.350 0.000 0.000 0.206 11 E C 1.503 178.210 176.600 0.178 0.000 1.032 11 E CA 1.447 57.924 56.400 0.129 0.000 0.832 11 E CB -0.762 29.001 29.700 0.104 0.000 0.742 11 E HN 0.546 nan 8.360 nan 0.000 0.460 12 S N 1.406 117.146 115.700 0.067 0.000 3.716 12 S HA 0.025 4.495 4.470 0.000 0.000 0.254 12 S C 1.012 175.551 174.600 -0.101 0.000 1.209 12 S CA 0.062 58.202 58.200 -0.099 0.000 1.026 12 S CB -0.378 62.739 63.200 -0.138 0.000 1.625 12 S HN 0.329 nan 8.310 nan 0.000 0.500 13 R N 0.172 120.702 120.500 0.050 0.000 2.446 13 R HA 0.140 4.480 4.340 0.000 0.000 0.254 13 R C -0.041 176.155 176.300 -0.174 0.000 0.918 13 R CA -0.017 56.022 56.100 -0.102 0.000 1.069 13 R CB -0.195 30.023 30.300 -0.137 0.000 1.194 13 R HN 0.403 nan 8.270 nan 0.000 0.534 14 Y N 2.397 122.504 120.300 -0.321 0.000 2.488 14 Y HA 0.101 4.651 4.550 0.000 0.000 0.319 14 Y C 1.184 176.853 175.900 -0.384 0.000 1.212 14 Y CA -1.027 56.910 58.100 -0.272 0.000 1.273 14 Y CB -0.612 37.733 38.460 -0.191 0.000 1.074 14 Y HN -0.043 nan 8.280 nan 0.000 0.503 15 V N -0.925 118.781 119.914 -0.347 0.000 2.924 15 V HA 0.303 4.423 4.120 0.000 0.000 0.305 15 V C 0.471 176.463 176.094 -0.171 0.000 1.073 15 V CA -1.221 60.803 62.300 -0.461 0.000 1.098 15 V CB 1.407 32.960 31.823 -0.449 0.000 1.000 15 V HN 0.280 nan 8.190 nan 0.000 0.484 16 R N 1.352 121.832 120.500 -0.033 0.000 2.944 16 R HA 0.654 4.994 4.340 0.000 0.000 0.233 16 R C 0.579 176.952 176.300 0.122 0.000 1.346 16 R CA 0.044 56.216 56.100 0.119 0.000 1.082 16 R CB 1.911 32.367 30.300 0.261 0.000 1.434 16 R HN 0.996 nan 8.270 nan 0.000 0.510 17 T N -2.048 112.568 114.554 0.104 0.000 3.245 17 T HA -0.054 4.296 4.350 0.000 0.000 0.261 17 T C 0.647 175.386 174.700 0.066 0.000 0.842 17 T CA 0.385 62.535 62.100 0.084 0.000 0.858 17 T CB -0.194 68.698 68.868 0.040 0.000 1.262 17 T HN 0.779 nan 8.240 nan 0.000 0.587 18 D N 1.925 122.354 120.400 0.049 0.000 2.263 18 D HA -0.037 4.603 4.640 0.000 0.000 0.208 18 D C 0.758 177.065 176.300 0.011 0.000 0.971 18 D CA 0.361 54.375 54.000 0.024 0.000 0.867 18 D CB -0.515 40.293 40.800 0.013 0.000 0.929 18 D HN 0.478 nan 8.370 nan 0.000 0.492 19 L N 1.412 122.651 121.223 0.027 0.000 2.490 19 L HA 0.203 4.543 4.340 0.000 0.000 0.274 19 L C -1.891 174.961 176.870 -0.029 0.000 1.201 19 L CA -1.576 53.251 54.840 -0.022 0.000 0.869 19 L CB -0.286 41.776 42.059 0.006 0.000 1.123 19 L HN -0.204 nan 8.230 nan 0.000 0.484 20 P HA 0.125 nan 4.420 nan 0.000 0.272 20 P C -0.731 176.577 177.300 0.014 0.000 1.240 20 P CA -0.422 62.627 63.100 -0.086 0.000 0.791 20 P CB 0.561 32.161 31.700 -0.166 0.000 0.978 21 E N 0.762 121.027 120.200 0.110 0.000 2.319 21 E HA 0.561 4.911 4.350 0.000 0.000 0.268 21 E C -0.416 176.439 176.600 0.426 0.000 1.050 21 E CA -0.240 56.325 56.400 0.274 0.000 0.878 21 E CB 0.588 30.363 29.700 0.126 0.000 1.066 21 E HN 0.437 nan 8.360 nan 0.000 0.406 22 F N -1.646 118.248 119.950 -0.094 0.000 2.900 22 F HA 0.589 5.116 4.527 0.000 0.000 0.321 22 F C -1.274 174.478 175.800 -0.079 0.000 1.160 22 F CA -1.491 56.452 58.000 -0.095 0.000 0.890 22 F CB 1.240 40.153 39.000 -0.146 0.000 1.334 22 F HN 0.367 nan 8.300 nan 0.000 0.459 23 R N -0.356 120.105 120.500 -0.066 0.000 2.710 23 R HA 0.487 4.827 4.340 0.000 0.000 0.270 23 R C -3.435 172.821 176.300 -0.075 0.000 1.021 23 R CA -2.089 53.908 56.100 -0.172 0.000 0.889 23 R CB 1.676 31.918 30.300 -0.098 0.000 1.243 23 R HN 0.371 nan 8.270 nan 0.000 0.464 24 P HA -0.140 nan 4.420 nan 0.000 0.257 24 P C 0.429 177.734 177.300 0.008 0.000 1.162 24 P CA 1.925 65.007 63.100 -0.029 0.000 0.762 24 P CB 0.504 32.178 31.700 -0.043 0.000 0.753 25 G N 3.474 112.291 108.800 0.028 0.000 2.697 25 G HA2 -0.160 3.800 3.960 0.000 0.000 0.200 25 G HA3 -0.160 3.800 3.960 0.000 0.000 0.200 25 G C -0.454 174.473 174.900 0.046 0.000 1.106 25 G CA 0.059 45.182 45.100 0.038 0.000 0.748 25 G HN 0.657 nan 8.290 nan 0.000 0.503 26 D N 1.679 122.114 120.400 0.059 0.000 2.341 26 D HA 0.491 5.131 4.640 0.000 0.000 0.245 26 D C 0.585 176.932 176.300 0.078 0.000 1.106 26 D CA 0.441 54.479 54.000 0.063 0.000 0.905 26 D CB 1.119 41.961 40.800 0.069 0.000 1.202 26 D HN 0.499 nan 8.370 nan 0.000 0.426 27 T N -0.914 113.672 114.554 0.053 0.000 2.845 27 T HA 0.512 4.862 4.350 0.000 0.000 0.288 27 T C -0.495 174.228 174.700 0.037 0.000 0.980 27 T CA -0.719 61.411 62.100 0.051 0.000 1.071 27 T CB 0.800 69.682 68.868 0.022 0.000 0.941 27 T HN 0.454 nan 8.240 nan 0.000 0.487 28 V N 4.134 124.077 119.914 0.048 0.000 2.969 28 V HA 0.649 4.769 4.120 0.000 0.000 0.304 28 V C -0.904 175.202 176.094 0.021 0.000 1.192 28 V CA -1.148 61.149 62.300 -0.005 0.000 0.962 28 V CB 2.225 33.993 31.823 -0.093 0.000 1.045 28 V HN 1.196 nan 8.190 nan 0.000 0.428 29 R N 4.175 124.664 120.500 -0.018 0.000 2.312 29 R HA 0.772 5.112 4.340 0.000 0.000 0.311 29 R C -1.576 174.716 176.300 -0.013 0.000 1.004 29 R CA -0.232 55.872 56.100 0.007 0.000 0.902 29 R CB 1.726 32.019 30.300 -0.012 0.000 1.073 29 R HN 0.715 nan 8.270 nan 0.000 0.457 30 V N 4.149 124.081 119.914 0.031 0.000 2.495 30 V HA 0.415 4.535 4.120 0.000 0.000 0.298 30 V C -0.934 175.167 176.094 0.012 0.000 1.031 30 V CA -0.449 61.824 62.300 -0.045 0.000 0.871 30 V CB 2.162 33.865 31.823 -0.200 0.000 0.988 30 V HN 0.943 nan 8.190 nan 0.000 0.432 31 S N 7.186 122.891 115.700 0.009 0.000 2.411 31 S HA 0.478 4.948 4.470 0.000 0.000 0.294 31 S C -0.848 173.809 174.600 0.095 0.000 1.115 31 S CA -0.110 58.124 58.200 0.057 0.000 1.071 31 S CB 0.370 63.582 63.200 0.020 0.000 0.967 31 S HN 0.720 nan 8.310 nan 0.000 0.488 32 Y N 2.289 122.594 120.300 0.008 0.000 2.457 32 Y HA 0.368 4.918 4.550 0.000 0.000 0.333 32 Y C 0.177 176.108 175.900 0.052 0.000 1.119 32 Y CA -0.973 57.148 58.100 0.034 0.000 1.143 32 Y CB 1.075 39.595 38.460 0.101 0.000 1.230 32 Y HN 0.428 nan 8.280 nan 0.000 0.469 33 K N 4.100 124.376 120.400 -0.206 0.000 2.266 33 K HA 0.409 4.729 4.320 0.000 0.000 0.274 33 K C -1.246 175.372 176.600 0.030 0.000 1.090 33 K CA -0.398 55.842 56.287 -0.079 0.000 0.925 33 K CB 0.797 33.214 32.500 -0.139 0.000 1.225 33 K HN 0.310 nan 8.250 nan 0.000 0.458 34 V N 3.588 123.573 119.914 0.118 0.000 2.617 34 V HA 0.113 4.233 4.120 0.000 0.000 0.298 34 V C 0.988 177.129 176.094 0.077 0.000 1.048 34 V CA -0.556 61.827 62.300 0.138 0.000 0.964 34 V CB 1.658 33.572 31.823 0.152 0.000 1.004 34 V HN 0.665 nan 8.190 nan 0.000 0.466 35 K N 1.105 121.546 120.400 0.068 0.000 1.991 35 K HA 0.081 4.401 4.320 0.000 0.000 0.208 35 K C -0.099 176.524 176.600 0.039 0.000 1.038 35 K CA 0.560 56.873 56.287 0.045 0.000 0.943 35 K CB -0.001 32.522 32.500 0.039 0.000 0.736 35 K HN 0.674 nan 8.250 nan 0.000 0.440 36 E N -0.493 119.730 120.200 0.038 0.000 7.415 36 E HA -0.143 4.207 4.350 0.000 0.000 0.435 36 E C -0.051 176.562 176.600 0.023 0.000 0.434 36 E CA 1.157 57.576 56.400 0.031 0.000 0.755 36 E CB -1.340 28.381 29.700 0.035 0.000 0.947 36 E HN 0.596 nan 8.360 nan 0.000 0.284 37 G N 4.093 112.904 108.800 0.018 0.000 2.142 37 G HA2 -0.392 3.568 3.960 0.000 0.000 0.255 37 G HA3 -0.392 3.568 3.960 0.000 0.000 0.255 37 G C 1.092 176.000 174.900 0.014 0.000 0.803 37 G CA 1.825 46.933 45.100 0.014 0.000 1.195 37 G HN 0.927 nan 8.290 nan 0.000 0.366 38 N N -0.871 117.837 118.700 0.014 0.000 2.978 38 N HA -0.342 4.398 4.740 0.000 0.000 0.217 38 N C 1.504 177.023 175.510 0.015 0.000 0.185 38 N CA 2.442 55.500 53.050 0.013 0.000 3.809 38 N CB -1.098 37.395 38.487 0.010 0.000 0.981 38 N HN 0.921 nan 8.380 nan 0.000 0.263 39 R N 0.483 120.992 120.500 0.014 0.000 3.519 39 R HA 0.073 4.413 4.340 0.000 0.000 0.213 39 R C -0.322 175.989 176.300 0.018 0.000 0.909 39 R CA 1.592 57.701 56.100 0.015 0.000 1.155 39 R CB -0.120 30.188 30.300 0.014 0.000 0.779 39 R HN 0.383 nan 8.270 nan 0.000 0.448 40 T N 0.766 115.331 114.554 0.019 0.000 3.293 40 T HA 0.324 4.674 4.350 0.000 0.000 0.320 40 T C -0.971 173.745 174.700 0.026 0.000 0.995 40 T CA -0.589 61.524 62.100 0.023 0.000 1.041 40 T CB 1.351 70.229 68.868 0.016 0.000 1.058 40 T HN 0.452 nan 8.240 nan 0.000 0.453 41 R N 1.631 122.153 120.500 0.037 0.000 2.519 41 R HA 0.688 5.028 4.340 0.000 0.000 0.244 41 R C 0.090 176.419 176.300 0.048 0.000 1.241 41 R CA -0.581 55.545 56.100 0.043 0.000 1.120 41 R CB 0.344 30.677 30.300 0.055 0.000 1.333 41 R HN 0.468 nan 8.270 nan 0.000 0.587 42 I N -0.835 119.769 120.570 0.057 0.000 3.114 42 I HA 0.106 4.276 4.170 0.000 0.000 0.326 42 I C -0.053 176.119 176.117 0.090 0.000 1.510 42 I CA -0.269 61.068 61.300 0.061 0.000 0.918 42 I CB 0.166 38.188 38.000 0.036 0.000 1.561 42 I HN 0.419 nan 8.210 nan 0.000 0.565 43 Q N 1.645 121.512 119.800 0.112 0.000 2.410 43 Q HA -0.072 4.268 4.340 0.000 0.000 0.329 43 Q C -0.719 175.381 176.000 0.166 0.000 1.211 43 Q CA 1.245 57.128 55.803 0.133 0.000 1.015 43 Q CB 0.765 29.594 28.738 0.151 0.000 1.276 43 Q HN 0.350 nan 8.270 nan 0.000 0.436 44 D N 0.462 120.959 120.400 0.163 0.000 2.467 44 D HA 0.595 5.235 4.640 0.000 0.000 0.245 44 D C -1.541 174.930 176.300 0.285 0.000 1.038 44 D CA -0.273 53.835 54.000 0.180 0.000 1.038 44 D CB 0.887 41.746 40.800 0.099 0.000 1.278 44 D HN 0.420 nan 8.370 nan 0.000 0.564 45 F N 0.701 120.696 119.950 0.075 0.000 2.604 45 F HA 0.249 4.776 4.527 0.000 0.000 0.316 45 F C -1.190 174.656 175.800 0.077 0.000 1.136 45 F CA -0.536 57.526 58.000 0.103 0.000 0.989 45 F CB 1.675 40.791 39.000 0.193 0.000 1.258 45 F HN 0.141 nan 8.300 nan 0.000 0.451 46 E N 4.517 124.541 120.200 -0.294 0.000 2.316 46 E HA 0.634 4.984 4.350 0.000 0.000 0.254 46 E C -1.100 175.397 176.600 -0.173 0.000 0.902 46 E CA -0.450 55.874 56.400 -0.126 0.000 0.801 46 E CB 1.280 30.919 29.700 -0.103 0.000 1.270 46 E HN 0.894 nan 8.360 nan 0.000 0.414 47 G N 2.957 111.752 108.800 -0.008 0.000 2.682 47 G HA2 0.429 4.389 3.960 0.000 0.000 0.303 47 G HA3 0.429 4.389 3.960 0.000 0.000 0.303 47 G C -1.073 173.886 174.900 0.098 0.000 1.341 47 G CA -0.917 44.195 45.100 0.020 0.000 0.784 47 G HN 0.412 nan 8.290 nan 0.000 0.497 48 I N 0.739 121.361 120.570 0.086 0.000 2.371 48 I HA 0.289 4.459 4.170 0.000 0.000 0.290 48 I C 0.754 176.954 176.117 0.139 0.000 1.028 48 I CA -0.593 60.759 61.300 0.086 0.000 1.345 48 I CB 1.736 39.755 38.000 0.030 0.000 1.407 48 I HN 0.150 nan 8.210 nan 0.000 0.501 49 V N 7.910 127.926 119.914 0.170 0.000 2.420 49 V HA -0.034 4.086 4.120 0.000 0.000 0.274 49 V C 1.046 177.197 176.094 0.095 0.000 1.003 49 V CA 0.616 63.046 62.300 0.217 0.000 1.092 49 V CB 0.263 32.226 31.823 0.233 0.000 1.002 49 V HN 0.732 nan 8.190 nan 0.000 0.473 50 I N 6.290 126.901 120.570 0.069 0.000 2.761 50 I HA 0.218 4.388 4.170 0.000 0.000 0.261 50 I C 0.992 177.022 176.117 -0.144 0.000 1.198 50 I CA 0.721 61.991 61.300 -0.051 0.000 1.482 50 I CB -0.147 37.822 38.000 -0.051 0.000 1.100 50 I HN 0.749 nan 8.210 nan 0.000 0.445 51 R N 0.311 120.769 120.500 -0.069 0.000 2.824 51 R HA 0.318 4.658 4.340 0.000 0.000 0.267 51 R C -2.272 174.024 176.300 -0.007 0.000 1.035 51 R CA -0.539 55.490 56.100 -0.118 0.000 0.887 51 R CB 0.395 30.527 30.300 -0.280 0.000 1.262 51 R HN 0.009 nan 8.270 nan 0.000 0.487 52 I N 3.755 124.308 120.570 -0.029 0.000 2.569 52 I HA 0.470 4.640 4.170 0.000 0.000 0.290 52 I C -0.146 175.967 176.117 -0.007 0.000 1.088 52 I CA -0.985 60.316 61.300 0.002 0.000 1.047 52 I CB 2.274 40.215 38.000 -0.098 0.000 1.237 52 I HN 0.511 nan 8.210 nan 0.000 0.421 53 R N 5.419 125.930 120.500 0.018 0.000 2.288 53 R HA 0.621 4.961 4.340 0.000 0.000 0.326 53 R C -0.815 175.497 176.300 0.020 0.000 0.959 53 R CA -0.846 55.264 56.100 0.017 0.000 0.834 53 R CB 1.171 31.484 30.300 0.021 0.000 1.157 53 R HN 0.559 nan 8.270 nan 0.000 0.470 54 R N 2.072 122.581 120.500 0.016 0.000 2.641 54 R HA 0.109 4.449 4.340 0.000 0.000 0.269 54 R C -0.208 176.115 176.300 0.037 0.000 1.074 54 R CA -0.371 55.746 56.100 0.028 0.000 1.133 54 R CB 0.359 30.671 30.300 0.021 0.000 1.029 54 R HN 0.813 nan 8.270 nan 0.000 0.488 55 N N 0.020 118.756 118.700 0.059 0.000 3.823 55 N HA 0.011 4.751 4.740 0.000 0.000 0.116 55 N C 0.151 175.722 175.510 0.103 0.000 1.023 55 N CA 0.736 53.822 53.050 0.059 0.000 2.421 55 N CB -0.277 38.229 38.487 0.031 0.000 1.535 55 N HN 0.814 nan 8.380 nan 0.000 0.759 56 G N 1.738 110.615 108.800 0.128 0.000 2.690 56 G HA2 -0.397 3.563 3.960 0.000 0.000 0.334 56 G HA3 -0.397 3.563 3.960 0.000 0.000 0.334 56 G C 0.597 175.691 174.900 0.323 0.000 1.250 56 G CA 0.685 45.895 45.100 0.184 0.000 0.994 56 G HN 0.635 nan 8.290 nan 0.000 0.549 57 F N 3.131 123.156 119.950 0.124 0.000 2.110 57 F HA 0.215 4.742 4.527 0.000 0.000 0.267 57 F C 1.853 177.783 175.800 0.216 0.000 1.141 57 F CA 0.461 58.560 58.000 0.165 0.000 1.197 57 F CB -0.004 39.021 39.000 0.042 0.000 1.674 57 F HN 0.917 nan 8.300 nan 0.000 0.512 58 N N 0.850 119.181 118.700 -0.615 0.000 2.756 58 N HA -0.227 4.513 4.740 0.000 0.000 0.269 58 N C -0.915 174.530 175.510 -0.107 0.000 0.949 58 N CA 0.197 52.955 53.050 -0.487 0.000 0.845 58 N CB -1.624 36.460 38.487 -0.672 0.000 0.919 58 N HN 0.339 nan 8.380 nan 0.000 0.566 59 T N 0.534 115.117 114.554 0.049 0.000 2.934 59 T HA 0.572 4.922 4.350 0.000 0.000 0.283 59 T C 0.582 175.313 174.700 0.052 0.000 1.005 59 T CA 0.116 62.251 62.100 0.058 0.000 1.041 59 T CB 1.767 70.698 68.868 0.105 0.000 1.042 59 T HN 0.494 nan 8.240 nan 0.000 0.505 60 T N -0.240 114.352 114.554 0.063 0.000 2.864 60 T HA 0.786 5.136 4.350 0.000 0.000 0.299 60 T C -1.192 173.605 174.700 0.163 0.000 1.166 60 T CA -1.032 61.121 62.100 0.088 0.000 1.007 60 T CB 1.312 70.166 68.868 -0.023 0.000 1.219 60 T HN 0.560 nan 8.240 nan 0.000 0.506 61 F N -0.792 119.200 119.950 0.071 0.000 2.603 61 F HA 0.870 5.397 4.527 0.000 0.000 0.317 61 F C -0.526 175.350 175.800 0.127 0.000 1.066 61 F CA -0.984 57.059 58.000 0.071 0.000 0.941 61 F CB 1.831 40.889 39.000 0.096 0.000 1.291 61 F HN 0.876 nan 8.300 nan 0.000 0.472 62 T N 0.109 114.732 114.554 0.115 0.000 2.876 62 T HA 0.772 5.122 4.350 0.000 0.000 0.289 62 T C -1.305 173.507 174.700 0.187 0.000 1.014 62 T CA -0.786 61.309 62.100 -0.009 0.000 0.986 62 T CB 1.462 70.294 68.868 -0.062 0.000 1.021 62 T HN 0.728 nan 8.240 nan 0.000 0.458 63 V N 2.448 122.485 119.914 0.206 0.000 2.540 63 V HA 0.684 4.804 4.120 0.000 0.000 0.302 63 V C 0.154 176.445 176.094 0.330 0.000 1.035 63 V CA -1.045 61.469 62.300 0.357 0.000 0.873 63 V CB 1.543 33.734 31.823 0.614 0.000 0.992 63 V HN 1.022 nan 8.190 nan 0.000 0.428 64 R N 3.530 124.165 120.500 0.225 0.000 2.720 64 R HA 0.854 5.194 4.340 0.000 0.000 0.272 64 R C -1.049 175.324 176.300 0.121 0.000 0.991 64 R CA -0.567 55.633 56.100 0.166 0.000 1.010 64 R CB 1.520 31.861 30.300 0.068 0.000 1.141 64 R HN 0.930 nan 8.270 nan 0.000 0.494 65 K N 0.237 120.682 120.400 0.076 0.000 2.653 65 K HA 0.261 4.581 4.320 0.000 0.000 0.274 65 K C -1.431 175.161 176.600 -0.012 0.000 0.974 65 K CA -0.991 55.283 56.287 -0.021 0.000 0.868 65 K CB 0.687 33.090 32.500 -0.161 0.000 1.408 65 K HN 0.192 nan 8.250 nan 0.000 0.397 66 V N 0.435 120.329 119.914 -0.033 0.000 3.641 66 V HA 0.710 4.830 4.120 0.000 0.000 0.286 66 V C -0.032 176.049 176.094 -0.022 0.000 1.027 66 V CA 0.004 62.293 62.300 -0.018 0.000 1.032 66 V CB 1.261 33.063 31.823 -0.034 0.000 1.238 66 V HN 0.947 nan 8.190 nan 0.000 0.439 67 S N -0.295 115.411 115.700 0.009 0.000 2.365 67 S HA 0.292 4.762 4.470 0.000 0.000 0.319 67 S C -1.135 173.589 174.600 0.206 0.000 0.851 67 S CA -0.687 57.553 58.200 0.067 0.000 0.875 67 S CB -0.498 62.804 63.200 0.170 0.000 1.190 67 S HN 0.955 nan 8.310 nan 0.000 0.448 68 Y N 2.258 122.550 120.300 -0.013 0.000 2.988 68 Y HA -0.231 4.319 4.550 0.000 0.000 0.193 68 Y C 1.647 177.545 175.900 -0.003 0.000 1.388 68 Y CA 1.467 59.563 58.100 -0.006 0.000 0.904 68 Y CB -1.585 36.874 38.460 -0.001 0.000 1.297 68 Y HN 1.921 nan 8.280 nan 0.000 0.432 69 G N -1.653 107.185 108.800 0.062 0.000 2.270 69 G HA2 -0.312 3.648 3.960 0.000 0.000 0.268 69 G HA3 -0.312 3.648 3.960 0.000 0.000 0.268 69 G C 0.025 174.956 174.900 0.051 0.000 0.982 69 G CA 0.364 45.492 45.100 0.047 0.000 0.628 69 G HN 0.830 nan 8.290 nan 0.000 0.544 70 V N 0.566 120.525 119.914 0.076 0.000 2.555 70 V HA 0.775 4.895 4.120 0.000 0.000 0.302 70 V C 0.947 177.078 176.094 0.060 0.000 1.038 70 V CA -0.395 61.942 62.300 0.062 0.000 0.887 70 V CB 1.647 33.510 31.823 0.066 0.000 0.991 70 V HN 0.711 nan 8.190 nan 0.000 0.434 71 G N 2.505 111.332 108.800 0.045 0.000 2.467 71 G HA2 0.548 4.508 3.960 0.000 0.000 0.257 71 G HA3 0.548 4.508 3.960 0.000 0.000 0.257 71 G C -0.872 174.070 174.900 0.069 0.000 1.227 71 G CA -0.193 44.935 45.100 0.047 0.000 0.835 71 G HN 0.609 nan 8.290 nan 0.000 0.556 72 V N 1.638 121.615 119.914 0.104 0.000 2.888 72 V HA 0.477 4.597 4.120 0.000 0.000 0.309 72 V C -0.818 175.393 176.094 0.195 0.000 1.114 72 V CA -0.882 61.508 62.300 0.151 0.000 0.940 72 V CB 2.218 34.188 31.823 0.246 0.000 1.021 72 V HN 0.921 nan 8.190 nan 0.000 0.426 73 E N 3.444 123.701 120.200 0.094 0.000 2.241 73 E HA 0.681 5.031 4.350 0.000 0.000 0.263 73 E C -0.929 175.567 176.600 -0.174 0.000 0.882 73 E CA -0.889 55.529 56.400 0.031 0.000 0.769 73 E CB 2.984 32.687 29.700 0.005 0.000 1.185 73 E HN 0.538 nan 8.360 nan 0.000 0.415 74 R N 3.000 123.270 120.500 -0.385 0.000 2.711 74 R HA 0.570 4.910 4.340 0.000 0.000 0.284 74 R C -1.046 174.686 176.300 -0.948 0.000 0.968 74 R CA -0.610 54.996 56.100 -0.823 0.000 0.924 74 R CB 1.274 30.730 30.300 -1.407 0.000 1.162 74 R HN 0.577 nan 8.270 nan 0.000 0.465 75 I N 4.812 124.768 120.570 -1.024 0.000 2.389 75 I HA 0.354 4.524 4.170 0.000 0.000 0.288 75 I C -1.042 174.466 176.117 -1.016 0.000 0.999 75 I CA -0.555 60.236 61.300 -0.848 0.000 1.129 75 I CB 1.104 38.837 38.000 -0.445 0.000 1.288 75 I HN 0.457 nan 8.210 nan 0.000 0.444 76 F N 6.375 125.972 119.950 -0.588 0.000 2.556 76 F HA 0.604 5.131 4.527 0.000 0.000 0.327 76 F C -2.495 173.129 175.800 -0.294 0.000 1.059 76 F CA -3.044 54.686 58.000 -0.450 0.000 0.953 76 F CB 0.909 39.611 39.000 -0.496 0.000 1.227 76 F HN 0.177 nan 8.300 nan 0.000 0.478 77 P HA 0.148 nan 4.420 nan 0.000 0.292 77 P C 0.585 178.021 177.300 0.226 0.000 1.326 77 P CA -0.336 62.849 63.100 0.141 0.000 0.787 77 P CB 1.002 32.792 31.700 0.149 0.000 0.903 78 L N 3.390 124.715 121.223 0.170 0.000 2.651 78 L HA -0.128 4.212 4.340 0.000 0.000 0.236 78 L C -0.224 176.509 176.870 -0.229 0.000 1.173 78 L CA 1.807 56.689 54.840 0.069 0.000 0.843 78 L CB -0.984 41.015 42.059 -0.099 0.000 0.964 78 L HN 0.583 nan 8.230 nan 0.000 0.454 79 H N -2.191 117.080 119.070 0.335 0.000 2.924 79 H HA 0.183 4.739 4.556 0.000 0.000 0.229 79 H C -0.095 175.404 175.328 0.285 0.000 1.345 79 H CA -0.227 56.008 56.048 0.312 0.000 1.044 79 H CB 0.530 30.544 29.762 0.419 0.000 2.221 79 H HN 0.008 nan 8.280 nan 0.000 0.574 80 S N 1.354 117.232 115.700 0.297 0.000 2.480 80 S HA 0.179 4.649 4.470 0.000 0.000 0.286 80 S C -1.665 173.006 174.600 0.118 0.000 1.180 80 S CA -1.617 56.714 58.200 0.217 0.000 1.075 80 S CB 0.893 64.222 63.200 0.214 0.000 0.996 80 S HN 0.135 nan 8.310 nan 0.000 0.487 81 P HA 0.009 nan 4.420 nan 0.000 0.229 81 P C 0.332 177.598 177.300 -0.057 0.000 1.150 81 P CA 0.672 63.794 63.100 0.038 0.000 0.765 81 P CB 0.125 31.863 31.700 0.063 0.000 0.783 82 L N -2.249 118.876 121.223 -0.162 0.000 2.590 82 L HA 0.150 4.490 4.340 0.000 0.000 0.227 82 L C 1.024 177.621 176.870 -0.456 0.000 1.099 82 L CA 0.272 54.881 54.840 -0.386 0.000 0.872 82 L CB -0.293 41.357 42.059 -0.682 0.000 1.088 82 L HN -0.112 nan 8.230 nan 0.000 0.479 83 I N 1.038 121.468 120.570 -0.232 0.000 2.311 83 I HA -0.048 4.122 4.170 0.000 0.000 0.297 83 I C 1.526 177.611 176.117 -0.053 0.000 1.131 83 I CA 0.149 61.401 61.300 -0.080 0.000 1.289 83 I CB 0.825 38.866 38.000 0.067 0.000 1.446 83 I HN 0.367 nan 8.210 nan 0.000 0.524 84 Q N 8.472 128.235 119.800 -0.060 0.000 1.967 84 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 84 Q C 0.434 176.419 176.000 -0.025 0.000 0.985 84 Q CA 1.474 57.255 55.803 -0.037 0.000 0.839 84 Q CB 0.352 29.074 28.738 -0.028 0.000 0.906 84 Q HN 0.730 nan 8.270 nan 0.000 0.423 85 K N -1.152 119.230 120.400 -0.030 0.000 2.507 85 K HA 0.543 4.863 4.320 0.000 0.000 0.284 85 K C -1.632 174.924 176.600 -0.073 0.000 1.038 85 K CA -0.894 55.366 56.287 -0.045 0.000 0.903 85 K CB 1.445 33.921 32.500 -0.040 0.000 1.531 85 K HN 0.238 nan 8.250 nan 0.000 0.430 86 I N 1.554 122.055 120.570 -0.115 0.000 2.690 86 I HA 0.271 4.441 4.170 0.000 0.000 0.286 86 I C -2.468 173.523 176.117 -0.209 0.000 1.313 86 I CA -0.349 60.845 61.300 -0.177 0.000 1.070 86 I CB 1.783 39.615 38.000 -0.280 0.000 1.323 86 I HN 0.825 nan 8.210 nan 0.000 0.432 87 D N 7.871 128.175 120.400 -0.160 0.000 2.375 87 D HA 0.483 5.123 4.640 0.000 0.000 0.247 87 D C 0.051 176.269 176.300 -0.136 0.000 1.061 87 D CA -0.513 53.403 54.000 -0.140 0.000 0.834 87 D CB 2.035 42.784 40.800 -0.085 0.000 1.247 87 D HN 0.536 nan 8.370 nan 0.000 0.489 88 I N -0.314 120.175 120.570 -0.136 0.000 2.754 88 I HA 0.276 4.446 4.170 0.000 0.000 0.285 88 I C 0.546 176.630 176.117 -0.055 0.000 1.166 88 I CA -0.403 60.840 61.300 -0.095 0.000 1.417 88 I CB 0.904 38.864 38.000 -0.068 0.000 1.382 88 I HN 0.380 nan 8.210 nan 0.000 0.588 89 V N 1.000 120.893 119.914 -0.035 0.000 3.078 89 V HA 0.607 4.727 4.120 0.000 0.000 0.344 89 V C -0.166 175.920 176.094 -0.014 0.000 1.409 89 V CA 0.209 62.494 62.300 -0.025 0.000 1.146 89 V CB -1.274 30.533 31.823 -0.026 0.000 1.126 89 V HN 1.140 nan 8.190 nan 0.000 0.513 90 Q N 0.676 120.472 119.800 -0.008 0.000 3.097 90 Q HA 0.262 4.602 4.340 0.000 0.000 0.190 90 Q C -2.005 174.002 176.000 0.012 0.000 1.014 90 Q CA -0.205 55.598 55.803 0.001 0.000 1.010 90 Q CB 0.671 29.409 28.738 0.000 0.000 2.248 90 Q HN 0.455 nan 8.270 nan 0.000 0.575 91 R N 1.504 122.013 120.500 0.015 0.000 2.514 91 R HA 0.873 5.213 4.340 0.000 0.000 0.301 91 R C -0.056 176.259 176.300 0.025 0.000 0.962 91 R CA -0.212 55.903 56.100 0.025 0.000 0.882 91 R CB 1.946 32.260 30.300 0.023 0.000 1.143 91 R HN 0.741 nan 8.270 nan 0.000 0.452 92 G N 0.926 109.745 108.800 0.031 0.000 2.454 92 G HA2 0.392 4.352 3.960 0.000 0.000 0.329 92 G HA3 0.392 4.352 3.960 0.000 0.000 0.329 92 G C -0.758 174.162 174.900 0.033 0.000 1.177 92 G CA -0.667 44.452 45.100 0.031 0.000 0.951 92 G HN 0.310 nan 8.290 nan 0.000 0.485 93 R N 1.353 121.874 120.500 0.036 0.000 2.593 93 R HA 0.520 4.860 4.340 0.000 0.000 0.282 93 R C 1.203 177.532 176.300 0.048 0.000 1.300 93 R CA 0.463 56.584 56.100 0.035 0.000 1.221 93 R CB -0.235 30.083 30.300 0.030 0.000 1.157 93 R HN 0.554 nan 8.270 nan 0.000 0.555 94 A N 3.377 126.225 122.820 0.046 0.000 2.106 94 A HA -0.163 4.157 4.320 0.000 0.000 0.207 94 A C 1.214 178.833 177.584 0.059 0.000 1.226 94 A CA 1.861 53.935 52.037 0.061 0.000 0.783 94 A CB -0.420 18.603 19.000 0.039 0.000 0.826 94 A HN 0.886 nan 8.150 nan 0.000 0.507 95 R N -2.386 118.134 120.500 0.033 0.000 3.704 95 R HA -0.127 4.213 4.340 0.000 0.000 0.436 95 R C -0.069 176.235 176.300 0.006 0.000 1.048 95 R CA 1.194 57.303 56.100 0.015 0.000 1.052 95 R CB -1.396 28.910 30.300 0.010 0.000 1.730 95 R HN 0.964 nan 8.270 nan 0.000 0.515 96 R N -1.363 119.150 120.500 0.022 0.000 3.971 96 R HA 0.365 4.705 4.340 0.000 0.000 0.243 96 R C 0.320 176.640 176.300 0.033 0.000 1.054 96 R CA 0.239 56.351 56.100 0.021 0.000 1.243 96 R CB 0.360 30.666 30.300 0.009 0.000 1.244 96 R HN 0.097 nan 8.270 nan 0.000 0.547 97 A N 3.693 126.523 122.820 0.017 0.000 1.952 97 A HA -0.082 4.238 4.320 0.000 0.000 0.206 97 A C 0.046 177.618 177.584 -0.020 0.000 1.213 97 A CA 1.230 53.266 52.037 -0.001 0.000 0.690 97 A CB -0.426 18.574 19.000 -0.000 0.000 0.854 97 A HN 0.570 nan 8.150 nan 0.000 0.485 98 K N 0.299 120.684 120.400 -0.026 0.000 2.383 98 K HA 0.396 4.716 4.320 0.000 0.000 0.286 98 K C -0.872 175.686 176.600 -0.069 0.000 1.051 98 K CA 0.271 56.467 56.287 -0.152 0.000 0.974 98 K CB 0.431 32.896 32.500 -0.058 0.000 0.968 98 K HN 0.430 nan 8.250 nan 0.000 0.475 99 L N 0.993 122.119 121.223 -0.163 0.000 2.678 99 L HA 0.353 4.693 4.340 0.000 0.000 0.250 99 L C -0.578 176.294 176.870 0.003 0.000 1.455 99 L CA -0.398 54.549 54.840 0.179 0.000 0.823 99 L CB -0.333 41.918 42.059 0.320 0.000 1.107 99 L HN 0.443 nan 8.230 nan 0.000 0.514 100 Y N -0.274 120.100 120.300 0.123 0.000 2.571 100 Y HA -0.050 4.500 4.550 0.000 0.000 0.294 100 Y C 2.081 177.978 175.900 -0.006 0.000 1.141 100 Y CA 0.553 58.668 58.100 0.026 0.000 1.308 100 Y CB -0.930 37.558 38.460 0.046 0.000 1.002 100 Y HN 0.586 nan 8.280 nan 0.000 0.551 101 F N 1.114 121.179 119.950 0.191 0.000 2.346 101 F HA -0.184 4.343 4.527 0.000 0.000 0.301 101 F C 1.670 177.515 175.800 0.075 0.000 1.070 101 F CA 0.577 58.644 58.000 0.112 0.000 1.407 101 F CB -1.300 37.750 39.000 0.083 0.000 1.072 101 F HN 0.189 nan 8.300 nan 0.000 0.543 102 I N -1.127 118.967 120.570 -0.794 0.000 3.291 102 I HA 0.072 4.242 4.170 0.000 0.000 0.279 102 I C 2.013 178.007 176.117 -0.205 0.000 1.294 102 I CA 0.484 61.432 61.300 -0.586 0.000 1.428 102 I CB -0.571 37.069 38.000 -0.601 0.000 1.070 102 I HN 0.040 nan 8.210 nan 0.000 0.478 103 R N 1.846 122.286 120.500 -0.100 0.000 2.237 103 R HA 0.007 4.347 4.340 0.000 0.000 0.219 103 R C 0.685 176.983 176.300 -0.003 0.000 1.080 103 R CA 1.078 57.165 56.100 -0.023 0.000 0.995 103 R CB -0.223 30.092 30.300 0.026 0.000 0.875 103 R HN 0.590 nan 8.270 nan 0.000 0.462 104 N N 0.284 118.988 118.700 0.007 0.000 2.235 104 N HA 0.065 4.805 4.740 0.000 0.000 0.231 104 N C 0.397 175.921 175.510 0.024 0.000 1.177 104 N CA 0.170 53.234 53.050 0.024 0.000 0.874 104 N CB 0.991 39.506 38.487 0.046 0.000 1.097 104 N HN 0.238 nan 8.380 nan 0.000 0.518 105 L N -3.479 117.747 121.223 0.004 0.000 3.449 105 L HA 0.451 4.791 4.340 0.000 0.000 0.347 105 L C -0.002 176.860 176.870 -0.013 0.000 1.333 105 L CA -0.252 54.594 54.840 0.010 0.000 0.905 105 L CB 0.138 42.223 42.059 0.044 0.000 1.348 105 L HN -0.296 nan 8.230 nan 0.000 0.611 106 S N 1.625 117.310 115.700 -0.025 0.000 2.672 106 S HA -0.103 4.367 4.470 0.000 0.000 0.250 106 S C 1.059 175.647 174.600 -0.019 0.000 0.975 106 S CA 1.187 59.368 58.200 -0.032 0.000 0.971 106 S CB -0.820 62.364 63.200 -0.027 0.000 0.765 106 S HN 0.789 nan 8.310 nan 0.000 0.543 107 D N 1.565 121.960 120.400 -0.009 0.000 1.794 107 D HA -0.020 4.620 4.640 0.000 0.000 0.292 107 D C 1.405 177.703 176.300 -0.003 0.000 1.061 107 D CA -0.080 53.918 54.000 -0.004 0.000 0.940 107 D CB 0.049 40.852 40.800 0.005 0.000 1.238 107 D HN 0.136 nan 8.370 nan 0.000 0.432 108 R N -0.580 119.922 120.500 0.004 0.000 2.237 108 R HA 0.032 4.372 4.340 0.000 0.000 0.195 108 R C 2.053 178.362 176.300 0.014 0.000 0.956 108 R CA 0.092 56.195 56.100 0.005 0.000 1.029 108 R CB 0.383 30.687 30.300 0.006 0.000 0.972 108 R HN 0.325 nan 8.270 nan 0.000 0.493 109 E N 0.791 121.004 120.200 0.021 0.000 2.347 109 E HA -0.145 4.205 4.350 0.000 0.000 0.196 109 E C 1.663 178.291 176.600 0.046 0.000 1.008 109 E CA 0.542 56.964 56.400 0.038 0.000 0.852 109 E CB 0.037 29.765 29.700 0.047 0.000 0.783 109 E HN 0.210 nan 8.360 nan 0.000 0.505 110 I N 1.738 122.321 120.570 0.022 0.000 2.179 110 I HA -0.226 3.944 4.170 0.000 0.000 0.242 110 I C 1.346 177.474 176.117 0.018 0.000 1.088 110 I CA 1.091 62.394 61.300 0.004 0.000 1.357 110 I CB 0.012 37.994 38.000 -0.030 0.000 1.051 110 I HN -0.032 nan 8.210 nan 0.000 0.409 111 R N 0.346 120.854 120.500 0.014 0.000 2.745 111 R HA 0.244 4.584 4.340 0.000 0.000 0.251 111 R C 1.252 177.570 176.300 0.030 0.000 1.257 111 R CA 0.162 56.272 56.100 0.017 0.000 1.102 111 R CB -0.283 30.022 30.300 0.008 0.000 1.151 111 R HN 0.304 nan 8.270 nan 0.000 0.571 112 R N -1.871 118.645 120.500 0.027 0.000 3.869 112 R HA -0.346 3.994 4.340 0.000 0.000 0.319 112 R C 1.219 177.546 176.300 0.045 0.000 0.754 112 R CA 2.251 58.369 56.100 0.031 0.000 1.769 112 R CB -1.511 28.805 30.300 0.027 0.000 1.968 112 R HN 0.566 nan 8.270 nan 0.000 0.505 113 K N 0.753 121.192 120.400 0.064 0.000 2.029 113 K HA 0.316 4.636 4.320 0.000 0.000 0.205 113 K C 0.981 177.641 176.600 0.099 0.000 1.042 113 K CA 1.606 57.952 56.287 0.099 0.000 0.949 113 K CB 0.187 32.783 32.500 0.160 0.000 0.740 113 K HN 0.338 nan 8.250 nan 0.000 0.442 114 L N 2.544 123.820 121.223 0.088 0.000 2.648 114 L HA 0.209 4.549 4.340 0.000 0.000 0.238 114 L C -0.187 176.710 176.870 0.045 0.000 1.316 114 L CA -0.549 54.334 54.840 0.072 0.000 1.241 114 L CB 0.013 42.105 42.059 0.055 0.000 1.499 114 L HN 0.112 nan 8.230 nan 0.000 0.411 115 R N 1.027 121.552 120.500 0.041 0.000 2.817 115 R HA 0.127 4.467 4.340 0.000 0.000 0.264 115 R C 0.557 176.872 176.300 0.024 0.000 1.009 115 R CA 0.536 56.653 56.100 0.028 0.000 1.133 115 R CB 0.450 30.765 30.300 0.026 0.000 1.013 115 R HN 0.488 nan 8.270 nan 0.000 0.453 116 A N 1.702 124.533 122.820 0.018 0.000 2.492 116 A HA 0.007 4.327 4.320 0.000 0.000 0.236 116 A C -0.197 177.396 177.584 0.016 0.000 1.078 116 A CA 0.249 52.295 52.037 0.015 0.000 0.773 116 A CB 0.153 19.159 19.000 0.010 0.000 1.023 116 A HN 0.711 nan 8.150 nan 0.000 0.504 117 D N 0.330 120.740 120.400 0.016 0.000 2.514 117 D HA 0.221 4.861 4.640 0.000 0.000 0.267 117 D C 1.231 177.539 176.300 0.012 0.000 1.165 117 D CA -0.494 53.515 54.000 0.016 0.000 0.958 117 D CB 0.082 40.893 40.800 0.019 0.000 0.992 117 D HN 0.430 nan 8.370 nan 0.000 0.506 118 R N 1.928 122.434 120.500 0.010 0.000 2.143 118 R HA -0.220 4.120 4.340 0.000 0.000 0.239 118 R C 1.797 178.102 176.300 0.008 0.000 1.126 118 R CA 1.404 57.509 56.100 0.008 0.000 0.927 118 R CB -0.510 29.794 30.300 0.007 0.000 0.860 118 R HN 0.452 nan 8.270 nan 0.000 0.433 119 K N 0.522 120.927 120.400 0.008 0.000 2.044 119 K HA -0.240 4.080 4.320 0.000 0.000 0.224 119 K C 1.974 178.579 176.600 0.009 0.000 1.056 119 K CA 2.508 58.800 56.287 0.008 0.000 0.962 119 K CB -0.158 32.347 32.500 0.008 0.000 0.730 119 K HN 0.167 nan 8.250 nan 0.000 0.453 120 R N -0.012 120.495 120.500 0.011 0.000 2.307 120 R HA 0.076 4.416 4.340 0.000 0.000 0.199 120 R C 2.170 178.476 176.300 0.011 0.000 1.000 120 R CA 0.675 56.782 56.100 0.012 0.000 1.023 120 R CB 0.001 30.310 30.300 0.016 0.000 0.908 120 R HN 0.381 nan 8.270 nan 0.000 0.473 121 I N 0.577 121.153 120.570 0.009 0.000 2.400 121 I HA -0.154 4.016 4.170 0.000 0.000 0.248 121 I C 1.190 177.309 176.117 0.004 0.000 1.109 121 I CA 0.943 62.247 61.300 0.006 0.000 1.425 121 I CB -0.154 37.849 38.000 0.005 0.000 1.094 121 I HN 0.038 nan 8.210 nan 0.000 0.425 122 D N 0.987 121.390 120.400 0.004 0.000 2.378 122 D HA -0.093 4.547 4.640 0.000 0.000 0.222 122 D C 1.434 177.736 176.300 0.003 0.000 0.980 122 D CA 0.782 54.784 54.000 0.003 0.000 0.907 122 D CB 0.170 40.972 40.800 0.003 0.000 0.899 122 D HN 0.523 nan 8.370 nan 0.000 0.527 123 Q N -0.155 119.648 119.800 0.005 0.000 3.052 123 Q HA 0.072 4.412 4.340 0.000 0.000 0.218 123 Q C 0.601 176.603 176.000 0.003 0.000 1.162 123 Q CA -0.533 55.273 55.803 0.005 0.000 0.379 123 Q CB 0.487 29.230 28.738 0.007 0.000 5.651 123 Q HN -0.201 nan 8.270 nan 0.000 0.323 124 D N -0.159 120.243 120.400 0.004 0.000 4.333 124 D HA -0.391 4.249 4.640 0.000 0.000 0.358 124 D C 1.304 177.603 176.300 -0.002 0.000 0.472 124 D CA 2.476 56.476 54.000 0.000 0.000 1.185 124 D CB -0.646 40.154 40.800 -0.001 0.000 0.581 124 D HN 0.413 nan 8.370 nan 0.000 0.288 125 R N 1.117 121.616 120.500 -0.003 0.000 2.171 125 R HA -0.248 4.092 4.340 0.000 0.000 0.232 125 R C 2.262 178.561 176.300 -0.003 0.000 1.116 125 R CA 2.616 58.714 56.100 -0.004 0.000 0.901 125 R CB -0.874 29.424 30.300 -0.003 0.000 0.850 125 R HN 0.385 nan 8.270 nan 0.000 0.431 126 A N 0.491 123.310 122.820 -0.001 0.000 1.986 126 A HA -0.155 4.165 4.320 0.000 0.000 0.220 126 A C 2.317 179.901 177.584 -0.000 0.000 1.171 126 A CA 2.077 54.114 52.037 -0.001 0.000 0.640 126 A CB -0.720 18.280 19.000 0.000 0.000 0.811 126 A HN 0.660 nan 8.150 nan 0.000 0.451 127 A N -0.822 121.998 122.820 0.000 0.000 2.119 127 A HA -0.053 4.267 4.320 0.000 0.000 0.217 127 A C 1.962 179.546 177.584 -0.001 0.000 1.153 127 A CA 1.588 53.626 52.037 0.001 0.000 0.692 127 A CB -0.222 18.779 19.000 0.002 0.000 0.799 127 A HN 0.601 nan 8.150 nan 0.000 0.458 128 E N -0.166 120.033 120.200 -0.002 0.000 2.431 128 E HA 0.048 4.398 4.350 0.000 0.000 0.200 128 E C 1.391 177.989 176.600 -0.004 0.000 0.995 128 E CA 0.054 56.452 56.400 -0.004 0.000 0.915 128 E CB -0.120 29.576 29.700 -0.006 0.000 0.930 128 E HN 0.536 nan 8.360 nan 0.000 0.496 129 R N -0.029 120.469 120.500 -0.003 0.000 2.356 129 R HA 0.251 4.591 4.340 0.000 0.000 0.234 129 R C 1.080 177.379 176.300 -0.002 0.000 0.929 129 R CA 0.605 56.704 56.100 -0.003 0.000 1.084 129 R CB 0.507 30.806 30.300 -0.003 0.000 1.105 129 R HN 0.105 nan 8.270 nan 0.000 0.515 130 A N -0.535 122.284 122.820 -0.002 0.000 2.287 130 A HA 0.298 4.618 4.320 0.000 0.000 0.214 130 A C 1.460 179.043 177.584 -0.001 0.000 1.228 130 A CA 0.244 52.280 52.037 -0.001 0.000 0.939 130 A CB 0.604 19.603 19.000 -0.000 0.000 0.992 130 A HN 0.198 nan 8.150 nan 0.000 0.502 131 A N -0.381 122.438 122.820 -0.002 0.000 2.387 131 A HA 0.329 4.649 4.320 0.000 0.000 0.234 131 A C 1.576 179.158 177.584 -0.003 0.000 1.253 131 A CA 0.849 52.885 52.037 -0.002 0.000 0.894 131 A CB -0.131 18.868 19.000 -0.002 0.000 0.963 131 A HN 0.380 nan 8.150 nan 0.000 0.508 132 K N 0.030 120.428 120.400 -0.003 0.000 2.225 132 K HA 0.081 4.401 4.320 0.000 0.000 0.204 132 K C 1.358 177.956 176.600 -0.003 0.000 1.047 132 K CA 0.684 56.969 56.287 -0.004 0.000 0.970 132 K CB 0.015 32.513 32.500 -0.004 0.000 0.939 132 K HN 0.379 nan 8.250 nan 0.000 0.472 133 E N 1.017 121.215 120.200 -0.003 0.000 2.265 133 E HA -0.111 4.239 4.350 0.000 0.000 0.196 133 E C 0.245 176.844 176.600 -0.002 0.000 0.996 133 E CA 0.430 56.829 56.400 -0.002 0.000 0.832 133 E CB 0.200 29.899 29.700 -0.002 0.000 0.756 133 E HN 0.229 nan 8.360 nan 0.000 0.491 134 E N -0.203 119.996 120.200 -0.002 0.000 2.283 134 E HA 0.199 4.549 4.350 0.000 0.000 0.278 134 E C 0.186 176.784 176.600 -0.002 0.000 1.027 134 E CA 0.477 56.876 56.400 -0.002 0.000 0.843 134 E CB 1.278 30.977 29.700 -0.002 0.000 1.062 134 E HN 0.124 nan 8.360 nan 0.000 0.401 135 A N 4.413 127.231 122.820 -0.002 0.000 3.663 135 A HA -0.255 4.065 4.320 0.000 0.000 0.254 135 A C 1.304 178.886 177.584 -0.003 0.000 1.037 135 A CA 1.363 53.398 52.037 -0.003 0.000 1.450 135 A CB -1.664 17.334 19.000 -0.003 0.000 1.014 135 A HN 0.716 nan 8.150 nan 0.000 0.865 136 Q N 0.428 120.226 119.800 -0.003 0.000 2.576 136 Q HA -0.125 4.215 4.340 0.000 0.000 0.218 136 Q C 1.033 177.031 176.000 -0.003 0.000 0.983 136 Q CA 1.272 57.073 55.803 -0.003 0.000 0.920 136 Q CB -0.308 28.428 28.738 -0.003 0.000 0.973 136 Q HN 0.911 nan 8.270 nan 0.000 0.528 137 K N 0.000 120.398 120.400 -0.003 0.000 2.780 137 K HA 0.000 4.320 4.320 0.000 0.000 0.191 137 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 137 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543