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 3ebj_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMEDFVRQCF NPMIVELAEK AMKEYGEDPK IETNKFAAIC THLEVCFMYS DATA SEQUENCE DFHXXXXXXX XXXXXXXXXX XXXXHRFEII EGRDRTMAWT VVNSICNTTG DATA SEQUENCE VEKPKFLPDL YDYKENRFIE IGVTRREVHT YYLEKANKIK SEKTHIHIFS DATA SEQUENCE FTGEEMATKA DYTLDEESRA RIKTRLFTIR QEMASRGLWD SFRQSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.660 174.600 0.100 0.000 1.055 0 S CA 0.000 58.239 58.200 0.065 0.000 1.107 0 S CB 0.000 63.243 63.200 0.071 0.000 0.593 1 M N 2.301 121.957 119.600 0.093 0.000 2.229 1 M HA 0.140 4.619 4.480 -0.001 0.000 0.264 1 M C 1.758 178.176 176.300 0.197 0.000 1.063 1 M CA 2.203 57.581 55.300 0.130 0.000 1.114 1 M CB -0.808 31.831 32.600 0.065 0.000 1.387 1 M HN 0.911 nan 8.290 nan 0.000 0.420 2 E N -0.311 120.000 120.200 0.184 0.000 2.031 2 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 2 E C 1.391 178.096 176.600 0.176 0.000 0.994 2 E CA 1.723 58.261 56.400 0.231 0.000 0.800 2 E CB -0.125 29.700 29.700 0.209 0.000 0.752 2 E HN 0.455 nan 8.360 nan 0.000 0.447 3 D N -0.085 120.403 120.400 0.146 0.000 2.149 3 D HA -0.174 4.465 4.640 -0.001 0.000 0.198 3 D C 1.619 177.982 176.300 0.105 0.000 0.990 3 D CA 0.796 54.863 54.000 0.112 0.000 0.839 3 D CB -0.398 40.462 40.800 0.101 0.000 0.948 3 D HN 0.217 nan 8.370 nan 0.000 0.460 4 F N 1.205 121.164 119.950 0.016 0.000 2.102 4 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 4 F C 2.140 177.945 175.800 0.008 0.000 1.105 4 F CA 1.100 59.099 58.000 -0.002 0.000 1.239 4 F CB -0.443 38.546 39.000 -0.018 0.000 0.991 4 F HN -0.183 nan 8.300 nan 0.000 0.474 5 V N 1.128 120.950 119.914 -0.155 0.000 2.343 5 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 5 V C 2.408 178.397 176.094 -0.175 0.000 1.051 5 V CA 2.263 64.420 62.300 -0.239 0.000 1.036 5 V CB -0.749 30.773 31.823 -0.503 0.000 0.654 5 V HN 0.290 nan 8.190 nan 0.000 0.451 6 R N -0.238 120.205 120.500 -0.094 0.000 2.235 6 R HA -0.094 4.245 4.340 -0.001 0.000 0.213 6 R C 2.255 178.523 176.300 -0.052 0.000 1.059 6 R CA 0.764 56.854 56.100 -0.017 0.000 0.997 6 R CB -0.156 30.185 30.300 0.070 0.000 0.884 6 R HN 0.512 nan 8.270 nan 0.000 0.462 7 Q N 0.340 120.065 119.800 -0.126 0.000 2.324 7 Q HA -0.066 4.273 4.340 -0.001 0.000 0.207 7 Q C 2.023 177.871 176.000 -0.253 0.000 0.928 7 Q CA 1.007 56.723 55.803 -0.145 0.000 0.890 7 Q CB -0.068 28.603 28.738 -0.112 0.000 1.001 7 Q HN 0.340 nan 8.270 nan 0.000 0.517 8 C N 0.357 119.371 119.300 -0.478 0.000 2.467 8 C HA 0.245 4.704 4.460 -0.001 0.000 0.279 8 C C 0.713 175.316 174.990 -0.645 0.000 1.347 8 C CA -0.259 58.344 59.018 -0.692 0.000 1.748 8 C CB -0.766 26.148 27.740 -1.376 0.000 1.977 8 C HN 0.295 nan 8.230 nan 0.000 0.501 9 F N 1.377 121.151 119.950 -0.293 0.000 2.470 9 F HA 0.368 4.894 4.527 -0.001 0.000 0.329 9 F C 0.270 175.998 175.800 -0.120 0.000 1.072 9 F CA -0.730 57.163 58.000 -0.178 0.000 0.989 9 F CB 0.287 39.182 39.000 -0.175 0.000 1.193 9 F HN 0.001 nan 8.300 nan 0.000 0.481 10 N N 2.357 121.123 118.700 0.111 0.000 2.407 10 N HA 0.045 4.784 4.740 -0.001 0.000 0.250 10 N C -1.933 173.610 175.510 0.055 0.000 1.236 10 N CA -0.752 52.324 53.050 0.043 0.000 0.879 10 N CB 0.793 39.292 38.487 0.020 0.000 1.088 10 N HN 0.186 nan 8.380 nan 0.000 0.450 11 P HA -0.240 nan 4.420 nan 0.000 0.215 11 P C 1.498 178.820 177.300 0.038 0.000 1.157 11 P CA 1.364 64.484 63.100 0.034 0.000 0.874 11 P CB 0.004 31.715 31.700 0.017 0.000 0.790 12 M N -1.144 118.463 119.600 0.011 0.000 2.080 12 M HA -0.198 4.282 4.480 -0.001 0.000 0.260 12 M C 1.970 178.292 176.300 0.038 0.000 1.068 12 M CA 2.068 57.368 55.300 -0.000 0.000 1.109 12 M CB -0.741 31.819 32.600 -0.066 0.000 1.342 12 M HN -0.150 nan 8.290 nan 0.000 0.405 13 I N -0.307 120.296 120.570 0.055 0.000 2.163 13 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 13 I C 2.313 178.485 176.117 0.092 0.000 1.085 13 I CA 1.252 62.628 61.300 0.127 0.000 1.347 13 I CB -0.400 37.702 38.000 0.171 0.000 1.044 13 I HN 0.153 nan 8.210 nan 0.000 0.408 14 V N 0.603 120.561 119.914 0.074 0.000 2.392 14 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 14 V C 2.453 178.654 176.094 0.178 0.000 1.059 14 V CA 2.300 64.660 62.300 0.099 0.000 1.051 14 V CB -0.560 31.323 31.823 0.101 0.000 0.658 14 V HN 0.487 nan 8.190 nan 0.000 0.455 15 E N -0.050 120.224 120.200 0.122 0.000 2.107 15 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 15 E C 2.098 178.763 176.600 0.108 0.000 0.982 15 E CA 1.093 57.556 56.400 0.105 0.000 0.809 15 E CB -0.184 29.558 29.700 0.070 0.000 0.756 15 E HN 0.586 nan 8.360 nan 0.000 0.459 16 L N 0.134 121.427 121.223 0.118 0.000 2.093 16 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 16 L C 2.540 179.490 176.870 0.133 0.000 1.085 16 L CA 0.997 55.913 54.840 0.127 0.000 0.755 16 L CB -0.438 41.723 42.059 0.169 0.000 0.904 16 L HN 0.231 nan 8.230 nan 0.000 0.435 17 A N -0.196 122.719 122.820 0.158 0.000 1.930 17 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 17 A C 2.207 179.899 177.584 0.180 0.000 1.175 17 A CA 1.315 53.472 52.037 0.200 0.000 0.627 17 A CB -0.298 18.863 19.000 0.270 0.000 0.815 17 A HN 0.427 nan 8.150 nan 0.000 0.443 18 E N -0.191 120.096 120.200 0.146 0.000 2.051 18 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 18 E C 2.046 178.662 176.600 0.026 0.000 0.991 18 E CA 1.362 57.765 56.400 0.005 0.000 0.799 18 E CB -0.216 29.479 29.700 -0.007 0.000 0.748 18 E HN 0.403 nan 8.360 nan 0.000 0.449 19 K N 1.083 121.517 120.400 0.057 0.000 2.059 19 K HA -0.195 4.124 4.320 -0.001 0.000 0.212 19 K C 1.982 178.626 176.600 0.073 0.000 1.050 19 K CA 1.599 57.919 56.287 0.055 0.000 0.927 19 K CB -0.595 31.944 32.500 0.065 0.000 0.714 19 K HN 0.161 nan 8.250 nan 0.000 0.447 20 A N 0.293 123.175 122.820 0.103 0.000 1.883 20 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 20 A C 2.184 179.886 177.584 0.196 0.000 1.186 20 A CA 2.162 54.291 52.037 0.152 0.000 0.624 20 A CB -0.515 18.573 19.000 0.148 0.000 0.822 20 A HN 0.304 nan 8.150 nan 0.000 0.444 21 M N -1.008 118.667 119.600 0.125 0.000 2.229 21 M HA -0.116 4.363 4.480 -0.001 0.000 0.264 21 M C 1.924 178.282 176.300 0.095 0.000 1.063 21 M CA 1.502 56.866 55.300 0.106 0.000 1.114 21 M CB -0.330 32.269 32.600 -0.001 0.000 1.387 21 M HN 0.312 nan 8.290 nan 0.000 0.420 22 K N 0.082 120.511 120.400 0.047 0.000 2.365 22 K HA -0.112 4.207 4.320 -0.001 0.000 0.199 22 K C 1.810 178.422 176.600 0.019 0.000 1.045 22 K CA 0.679 56.980 56.287 0.022 0.000 0.962 22 K CB -0.058 32.442 32.500 -0.000 0.000 0.759 22 K HN 0.357 nan 8.250 nan 0.000 0.469 23 E N 0.129 120.343 120.200 0.024 0.000 2.110 23 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 23 E C 0.778 177.246 176.600 -0.219 0.000 0.988 23 E CA 1.215 57.552 56.400 -0.106 0.000 0.804 23 E CB 0.123 29.734 29.700 -0.149 0.000 0.745 23 E HN 0.393 nan 8.360 nan 0.000 0.458 24 Y N -1.075 119.238 120.300 0.021 0.000 2.457 24 Y HA 0.262 4.811 4.550 -0.001 0.000 0.263 24 Y C 1.304 177.208 175.900 0.007 0.000 1.164 24 Y CA 0.437 58.548 58.100 0.019 0.000 1.274 24 Y CB 1.216 39.691 38.460 0.025 0.000 1.097 24 Y HN 0.185 nan 8.280 nan 0.000 0.523 25 G N 0.177 109.038 108.800 0.102 0.000 2.137 25 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.237 25 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.237 25 G C -0.272 174.657 174.900 0.049 0.000 1.002 25 G CA -0.289 44.844 45.100 0.056 0.000 0.702 25 G HN 0.211 nan 8.290 nan 0.000 0.515 26 E N 0.616 120.852 120.200 0.059 0.000 2.216 26 E HA 0.400 4.749 4.350 -0.001 0.000 0.279 26 E C -0.723 175.861 176.600 -0.027 0.000 0.997 26 E CA -0.649 55.764 56.400 0.022 0.000 0.817 26 E CB 1.681 31.401 29.700 0.032 0.000 1.096 26 E HN 0.234 nan 8.360 nan 0.000 0.393 27 D N 3.085 123.458 120.400 -0.045 0.000 2.280 27 D HA 0.181 4.820 4.640 -0.001 0.000 0.243 27 D C -1.836 174.371 176.300 -0.156 0.000 1.129 27 D CA -2.452 51.494 54.000 -0.090 0.000 0.848 27 D CB 1.535 42.300 40.800 -0.058 0.000 1.107 27 D HN -0.047 nan 8.370 nan 0.000 0.471 28 P HA -0.159 nan 4.420 nan 0.000 0.216 28 P C 0.785 177.895 177.300 -0.317 0.000 1.150 28 P CA 1.693 64.412 63.100 -0.634 0.000 0.843 28 P CB 0.097 31.066 31.700 -1.219 0.000 0.787 29 K N -1.482 118.817 120.400 -0.168 0.000 2.487 29 K HA 0.092 4.411 4.320 -0.001 0.000 0.192 29 K C 1.488 178.090 176.600 0.002 0.000 1.027 29 K CA 0.753 57.023 56.287 -0.028 0.000 1.054 29 K CB -0.262 32.229 32.500 -0.015 0.000 0.824 29 K HN 0.187 nan 8.250 nan 0.000 0.510 30 I N 0.688 121.248 120.570 -0.017 0.000 3.196 30 I HA -0.009 4.160 4.170 -0.001 0.000 0.248 30 I C 0.519 176.650 176.117 0.024 0.000 1.105 30 I CA -0.112 61.190 61.300 0.005 0.000 1.482 30 I CB 0.325 38.321 38.000 -0.006 0.000 1.400 30 I HN 0.037 nan 8.210 nan 0.000 0.464 31 E N 2.413 122.622 120.200 0.016 0.000 2.346 31 E HA 0.028 4.377 4.350 -0.001 0.000 0.317 31 E C 1.238 177.902 176.600 0.106 0.000 1.404 31 E CA 0.117 56.545 56.400 0.046 0.000 1.534 31 E CB -0.117 29.601 29.700 0.030 0.000 1.309 31 E HN 0.466 nan 8.360 nan 0.000 0.499 32 T N -2.266 112.364 114.554 0.127 0.000 2.867 32 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 32 T C 1.473 176.283 174.700 0.184 0.000 1.057 32 T CA 1.098 63.321 62.100 0.205 0.000 1.136 32 T CB -0.027 68.939 68.868 0.163 0.000 0.874 32 T HN 0.267 nan 8.240 nan 0.000 0.466 33 N N 0.823 119.616 118.700 0.154 0.000 2.188 33 N HA -0.021 4.718 4.740 -0.001 0.000 0.184 33 N C 2.037 177.707 175.510 0.268 0.000 1.018 33 N CA 0.883 54.064 53.050 0.218 0.000 0.858 33 N CB -0.103 38.513 38.487 0.216 0.000 0.989 33 N HN 0.437 nan 8.380 nan 0.000 0.426 34 K N 0.844 121.363 120.400 0.197 0.000 2.062 34 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 34 K C 1.856 178.590 176.600 0.224 0.000 1.051 34 K CA 0.709 57.104 56.287 0.179 0.000 0.941 34 K CB -0.167 32.395 32.500 0.104 0.000 0.719 34 K HN 0.121 nan 8.250 nan 0.000 0.440 35 F N 0.938 120.904 119.950 0.026 0.000 2.091 35 F HA -0.326 4.200 4.527 -0.001 0.000 0.299 35 F C 2.014 177.774 175.800 -0.068 0.000 1.103 35 F CA 1.212 59.203 58.000 -0.014 0.000 1.228 35 F CB -0.080 38.916 39.000 -0.007 0.000 0.984 35 F HN 0.154 nan 8.300 nan 0.000 0.477 36 A N 0.129 122.909 122.820 -0.066 0.000 1.930 36 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 36 A C 2.255 179.772 177.584 -0.112 0.000 1.175 36 A CA 1.512 53.387 52.037 -0.269 0.000 0.627 36 A CB -1.275 17.515 19.000 -0.350 0.000 0.815 36 A HN 0.514 nan 8.150 nan 0.000 0.443 37 A N -0.059 122.871 122.820 0.183 0.000 1.898 37 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 37 A C 2.107 179.795 177.584 0.173 0.000 1.181 37 A CA 1.363 53.620 52.037 0.367 0.000 0.620 37 A CB -0.565 18.674 19.000 0.399 0.000 0.819 37 A HN 0.469 nan 8.150 nan 0.000 0.442 38 I N -0.533 120.096 120.570 0.097 0.000 2.163 38 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 38 I C 2.510 178.614 176.117 -0.021 0.000 1.085 38 I CA 1.242 62.586 61.300 0.074 0.000 1.347 38 I CB -0.440 37.626 38.000 0.110 0.000 1.044 38 I HN 0.384 nan 8.210 nan 0.000 0.408 39 C N 0.228 119.372 119.300 -0.260 0.000 2.429 39 C HA -0.156 4.303 4.460 -0.001 0.000 0.277 39 C C 3.012 177.720 174.990 -0.471 0.000 1.262 39 C CA 1.545 60.196 59.018 -0.611 0.000 1.733 39 C CB -1.107 25.701 27.740 -1.552 0.000 2.010 39 C HN 0.523 nan 8.230 nan 0.000 0.483 40 T N -1.075 113.331 114.554 -0.246 0.000 2.777 40 T HA -0.199 4.150 4.350 -0.001 0.000 0.266 40 T C 1.801 176.576 174.700 0.125 0.000 1.040 40 T CA 1.506 63.717 62.100 0.186 0.000 1.141 40 T CB -0.542 68.583 68.868 0.429 0.000 0.868 40 T HN 0.673 nan 8.240 nan 0.000 0.444 41 H N 0.866 119.951 119.070 0.024 0.000 2.423 41 H HA 0.059 4.615 4.556 -0.002 0.000 0.297 41 H C 2.170 177.443 175.328 -0.092 0.000 1.075 41 H CA 0.978 57.015 56.048 -0.019 0.000 1.342 41 H CB -0.225 29.535 29.762 -0.004 0.000 1.395 41 H HN 0.303 nan 8.280 nan 0.000 0.530 42 L N 0.472 121.621 121.223 -0.123 0.000 2.027 42 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 42 L C 2.797 179.552 176.870 -0.191 0.000 1.074 42 L CA 1.620 56.325 54.840 -0.225 0.000 0.745 42 L CB -0.440 41.633 42.059 0.023 0.000 0.898 42 L HN 0.276 nan 8.230 nan 0.000 0.433 43 E N 0.252 120.488 120.200 0.060 0.000 2.049 43 E HA -0.228 4.121 4.350 -0.001 0.000 0.198 43 E C 2.042 178.653 176.600 0.019 0.000 1.007 43 E CA 2.055 58.561 56.400 0.177 0.000 0.809 43 E CB -0.260 29.615 29.700 0.291 0.000 0.749 43 E HN 0.184 nan 8.360 nan 0.000 0.450 44 V N -0.057 119.789 119.914 -0.113 0.000 2.343 44 V HA -0.326 3.793 4.120 -0.001 0.000 0.247 44 V C 2.584 178.534 176.094 -0.240 0.000 1.051 44 V CA 1.771 63.943 62.300 -0.213 0.000 1.036 44 V CB -0.506 31.154 31.823 -0.271 0.000 0.654 44 V HN 0.563 nan 8.190 nan 0.000 0.451 45 C N -0.541 118.512 119.300 -0.411 0.000 2.425 45 C HA -0.141 4.318 4.460 -0.001 0.000 0.277 45 C C 2.500 177.274 174.990 -0.361 0.000 1.280 45 C CA 0.794 59.519 59.018 -0.487 0.000 1.744 45 C CB -1.267 26.042 27.740 -0.718 0.000 1.989 45 C HN 0.545 nan 8.230 nan 0.000 0.491 46 F N 0.469 120.365 119.950 -0.089 0.000 2.163 46 F HA -0.006 4.520 4.527 -0.002 0.000 0.297 46 F C 2.460 178.234 175.800 -0.043 0.000 1.094 46 F CA 1.104 59.077 58.000 -0.045 0.000 1.290 46 F CB -0.974 38.008 39.000 -0.030 0.000 1.017 46 F HN 0.123 nan 8.300 nan 0.000 0.483 47 M N -1.609 118.051 119.600 0.100 0.000 2.149 47 M HA -0.277 4.203 4.480 -0.001 0.000 0.261 47 M C 2.160 178.464 176.300 0.007 0.000 1.064 47 M CA 1.755 57.065 55.300 0.017 0.000 1.102 47 M CB -0.808 31.762 32.600 -0.050 0.000 1.369 47 M HN 0.159 nan 8.290 nan 0.000 0.408 48 Y N 1.317 121.528 120.300 -0.148 0.000 2.224 48 Y HA -0.126 4.424 4.550 -0.001 0.000 0.289 48 Y C 1.270 177.061 175.900 -0.182 0.000 1.146 48 Y CA 1.095 59.086 58.100 -0.181 0.000 1.182 48 Y CB 0.099 38.371 38.460 -0.313 0.000 0.983 48 Y HN 0.134 nan 8.280 nan 0.000 0.524 49 S N 0.176 115.908 115.700 0.052 0.000 2.466 49 S HA 0.263 4.733 4.470 -0.001 0.000 0.313 49 S C -0.631 174.053 174.600 0.139 0.000 1.078 49 S CA -0.624 57.690 58.200 0.189 0.000 1.115 49 S CB 0.920 64.238 63.200 0.197 0.000 1.006 49 S HN 0.233 nan 8.310 nan 0.000 0.487 50 D N 1.706 122.048 120.400 -0.098 0.000 2.760 50 D HA 0.351 4.990 4.640 -0.001 0.000 0.314 50 D C -1.126 174.919 176.300 -0.425 0.000 1.464 50 D CA -0.109 53.722 54.000 -0.283 0.000 0.797 50 D CB 0.262 40.849 40.800 -0.356 0.000 1.149 50 D HN 0.502 nan 8.370 nan 0.000 0.455 51 F N 0.107 120.027 119.950 -0.050 0.000 2.563 51 F HA 0.470 4.996 4.527 -0.002 0.000 0.316 51 F C 0.928 176.549 175.800 -0.297 0.000 1.076 51 F CA -0.841 57.106 58.000 -0.089 0.000 0.921 51 F CB 1.900 40.955 39.000 0.093 0.000 1.209 51 F HN -0.152 nan 8.300 nan 0.000 0.462 75 R N 1.778 122.336 120.500 0.096 0.000 2.288 75 R HA -0.187 4.152 4.340 -0.001 0.000 0.239 75 R C -0.178 176.080 176.300 -0.069 0.000 1.109 75 R CA 2.027 58.071 56.100 -0.095 0.000 0.896 75 R CB -0.636 29.478 30.300 -0.310 0.000 0.967 75 R HN 0.162 nan 8.270 nan 0.000 0.420 76 F N -0.342 119.776 119.950 0.280 0.000 2.422 76 F HA 0.348 4.874 4.527 -0.002 0.000 0.333 76 F C 0.105 176.073 175.800 0.280 0.000 1.095 76 F CA -0.907 57.230 58.000 0.229 0.000 1.038 76 F CB 1.567 40.680 39.000 0.187 0.000 1.156 76 F HN 0.015 nan 8.300 nan 0.000 0.483 77 E N 3.108 123.537 120.200 0.382 0.000 2.133 77 E HA 0.455 4.804 4.350 -0.001 0.000 0.274 77 E C -1.058 175.686 176.600 0.239 0.000 0.930 77 E CA -0.309 56.283 56.400 0.320 0.000 0.770 77 E CB 0.772 30.591 29.700 0.199 0.000 1.104 77 E HN 0.456 nan 8.360 nan 0.000 0.403 78 I N 6.539 127.232 120.570 0.206 0.000 2.325 78 I HA 0.143 4.313 4.170 -0.001 0.000 0.291 78 I C 0.656 176.822 176.117 0.081 0.000 1.019 78 I CA -0.444 60.927 61.300 0.119 0.000 1.302 78 I CB 0.868 38.957 38.000 0.148 0.000 1.401 78 I HN 0.591 nan 8.210 nan 0.000 0.485 79 I N 3.112 123.692 120.570 0.017 0.000 3.039 79 I HA 0.082 4.251 4.170 -0.001 0.000 0.270 79 I C 1.167 177.240 176.117 -0.073 0.000 1.150 79 I CA 0.524 61.806 61.300 -0.030 0.000 1.448 79 I CB -0.665 37.292 38.000 -0.071 0.000 1.197 79 I HN 0.557 nan 8.210 nan 0.000 0.450 80 E N 1.247 121.383 120.200 -0.106 0.000 2.413 80 E HA 0.312 4.661 4.350 -0.001 0.000 0.263 80 E C 1.124 177.682 176.600 -0.070 0.000 1.015 80 E CA 1.289 57.624 56.400 -0.108 0.000 0.916 80 E CB 0.382 30.001 29.700 -0.134 0.000 0.947 80 E HN 0.482 nan 8.360 nan 0.000 0.440 81 G N 4.054 112.851 108.800 -0.004 0.000 2.345 81 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.218 81 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.218 81 G C 0.253 175.206 174.900 0.089 0.000 1.058 81 G CA 0.130 45.280 45.100 0.084 0.000 0.632 81 G HN 0.579 nan 8.290 nan 0.000 0.508 82 R N 1.500 122.036 120.500 0.061 0.000 2.707 82 R HA 0.422 4.761 4.340 -0.001 0.000 0.270 82 R C -0.235 176.091 176.300 0.044 0.000 1.083 82 R CA -0.163 55.971 56.100 0.057 0.000 1.182 82 R CB 0.319 30.645 30.300 0.043 0.000 1.084 82 R HN 0.303 nan 8.270 nan 0.000 0.528 83 D N 1.289 121.721 120.400 0.054 0.000 2.399 83 D HA -0.014 4.625 4.640 -0.001 0.000 0.241 83 D C 1.060 177.399 176.300 0.064 0.000 1.133 83 D CA 0.243 54.278 54.000 0.058 0.000 0.890 83 D CB 0.736 41.572 40.800 0.060 0.000 1.201 83 D HN 0.387 nan 8.370 nan 0.000 0.432 84 R N 0.676 121.229 120.500 0.087 0.000 2.127 84 R HA -0.103 4.237 4.340 -0.001 0.000 0.238 84 R C 1.851 178.295 176.300 0.239 0.000 1.134 84 R CA 1.151 57.336 56.100 0.142 0.000 0.975 84 R CB -0.200 30.231 30.300 0.220 0.000 0.865 84 R HN 0.439 nan 8.270 nan 0.000 0.447 85 T N 0.803 115.471 114.554 0.190 0.000 2.896 85 T HA -0.092 4.257 4.350 -0.001 0.000 0.263 85 T C 1.609 176.414 174.700 0.175 0.000 1.050 85 T CA 0.987 63.207 62.100 0.200 0.000 1.140 85 T CB -0.045 68.895 68.868 0.121 0.000 0.877 85 T HN 0.073 nan 8.240 nan 0.000 0.457 86 M N 1.901 121.574 119.600 0.121 0.000 2.200 86 M HA 0.282 4.761 4.480 -0.001 0.000 0.265 86 M C 2.288 178.644 176.300 0.093 0.000 1.066 86 M CA 1.020 56.379 55.300 0.099 0.000 1.127 86 M CB -0.896 31.750 32.600 0.076 0.000 1.379 86 M HN 0.165 nan 8.290 nan 0.000 0.420 87 A N -0.802 122.050 122.820 0.055 0.000 1.883 87 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 87 A C 2.091 179.643 177.584 -0.054 0.000 1.186 87 A CA 1.926 53.938 52.037 -0.041 0.000 0.624 87 A CB -1.570 17.339 19.000 -0.152 0.000 0.822 87 A HN 0.769 nan 8.150 nan 0.000 0.444 88 W N 0.072 121.398 121.300 0.042 0.000 2.381 88 W HA -0.089 4.571 4.660 -0.000 0.000 0.301 88 W C 2.599 179.139 176.519 0.034 0.000 1.205 88 W CA 1.608 58.973 57.345 0.033 0.000 1.285 88 W CB -0.473 29.012 29.460 0.041 0.000 1.133 88 W HN 0.258 nan 8.180 nan 0.000 0.521 89 T N 0.122 114.841 114.554 0.275 0.000 2.849 89 T HA -0.195 4.154 4.350 -0.001 0.000 0.270 89 T C 1.648 176.434 174.700 0.144 0.000 1.066 89 T CA 1.506 63.714 62.100 0.180 0.000 1.130 89 T CB -0.516 68.430 68.868 0.130 0.000 0.864 89 T HN -0.062 nan 8.240 nan 0.000 0.481 90 V N 0.592 120.581 119.914 0.125 0.000 2.535 90 V HA -0.055 4.065 4.120 -0.001 0.000 0.246 90 V C 2.593 178.753 176.094 0.110 0.000 1.045 90 V CA 0.790 63.150 62.300 0.101 0.000 1.058 90 V CB -0.494 31.380 31.823 0.085 0.000 0.689 90 V HN 0.297 nan 8.190 nan 0.000 0.461 91 V N 1.067 121.051 119.914 0.118 0.000 2.261 91 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 91 V C 2.217 178.439 176.094 0.214 0.000 1.047 91 V CA 2.657 65.051 62.300 0.157 0.000 1.015 91 V CB -1.000 30.801 31.823 -0.037 0.000 0.642 91 V HN 0.579 nan 8.190 nan 0.000 0.446 92 N N -0.017 118.822 118.700 0.232 0.000 2.166 92 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 92 N C 2.038 177.621 175.510 0.120 0.000 1.019 92 N CA 1.513 54.672 53.050 0.182 0.000 0.856 92 N CB -0.328 38.260 38.487 0.169 0.000 0.993 92 N HN 0.427 nan 8.380 nan 0.000 0.426 93 S N 0.425 116.187 115.700 0.103 0.000 2.356 93 S HA -0.061 4.408 4.470 -0.001 0.000 0.223 93 S C 1.841 176.467 174.600 0.043 0.000 1.032 93 S CA 0.860 59.103 58.200 0.071 0.000 1.005 93 S CB -0.363 62.880 63.200 0.072 0.000 0.867 93 S HN 0.243 nan 8.310 nan 0.000 0.449 94 I N 1.181 121.758 120.570 0.012 0.000 2.127 94 I HA -0.272 3.897 4.170 -0.001 0.000 0.241 94 I C 2.666 178.736 176.117 -0.079 0.000 1.075 94 I CA 1.358 62.587 61.300 -0.118 0.000 1.334 94 I CB -0.692 37.079 38.000 -0.382 0.000 1.040 94 I HN 0.442 nan 8.210 nan 0.000 0.405 95 C N 1.509 120.837 119.300 0.046 0.000 2.398 95 C HA -0.192 4.267 4.460 -0.001 0.000 0.276 95 C C 2.469 177.498 174.990 0.064 0.000 1.222 95 C CA 1.703 60.781 59.018 0.100 0.000 1.746 95 C CB -1.769 26.077 27.740 0.178 0.000 2.039 95 C HN 0.709 nan 8.230 nan 0.000 0.470 96 N N -0.098 118.637 118.700 0.059 0.000 2.521 96 N HA -0.082 4.657 4.740 -0.001 0.000 0.188 96 N C 1.032 176.564 175.510 0.038 0.000 1.146 96 N CA 1.413 54.492 53.050 0.048 0.000 0.893 96 N CB -0.554 37.961 38.487 0.046 0.000 0.975 96 N HN 0.475 nan 8.380 nan 0.000 0.451 97 T N -2.632 111.941 114.554 0.031 0.000 3.092 97 T HA 0.236 4.585 4.350 -0.001 0.000 0.258 97 T C 0.501 175.221 174.700 0.033 0.000 1.031 97 T CA 0.287 62.406 62.100 0.032 0.000 0.925 97 T CB -0.074 68.815 68.868 0.035 0.000 1.036 97 T HN 0.244 nan 8.240 nan 0.000 0.544 98 T N -1.089 113.482 114.554 0.029 0.000 3.029 98 T HA 0.384 4.733 4.350 -0.001 0.000 0.256 98 T C 1.394 176.124 174.700 0.050 0.000 0.914 98 T CA 0.421 62.546 62.100 0.040 0.000 0.880 98 T CB 0.428 69.312 68.868 0.027 0.000 1.246 98 T HN 0.413 nan 8.240 nan 0.000 0.523 99 G N 1.800 110.632 108.800 0.052 0.000 2.176 99 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.253 99 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.253 99 G C 0.303 175.250 174.900 0.079 0.000 0.979 99 G CA 0.172 45.307 45.100 0.059 0.000 0.641 99 G HN 0.560 nan 8.290 nan 0.000 0.530 100 V N 0.845 120.817 119.914 0.097 0.000 2.999 100 V HA 0.326 4.445 4.120 -0.001 0.000 0.307 100 V C 1.231 177.435 176.094 0.183 0.000 1.084 100 V CA 0.147 62.534 62.300 0.146 0.000 1.155 100 V CB 1.217 33.143 31.823 0.172 0.000 0.975 100 V HN 0.456 nan 8.190 nan 0.000 0.490 101 E N 1.807 122.123 120.200 0.193 0.000 2.437 101 E HA 0.115 4.464 4.350 -0.001 0.000 0.263 101 E C -0.045 176.676 176.600 0.201 0.000 1.030 101 E CA -0.003 56.498 56.400 0.167 0.000 0.934 101 E CB 0.318 30.104 29.700 0.144 0.000 0.943 101 E HN 0.516 nan 8.360 nan 0.000 0.444 102 K N 3.680 124.156 120.400 0.127 0.000 2.234 102 K HA 0.294 4.613 4.320 -0.001 0.000 0.282 102 K C -2.521 174.116 176.600 0.061 0.000 1.039 102 K CA -1.667 54.679 56.287 0.098 0.000 0.928 102 K CB 0.710 33.256 32.500 0.077 0.000 1.039 102 K HN 0.193 nan 8.250 nan 0.000 0.470 103 P HA 0.275 nan 4.420 nan 0.000 0.276 103 P C -0.423 176.985 177.300 0.180 0.000 1.244 103 P CA -0.593 62.505 63.100 -0.004 0.000 0.801 103 P CB 0.959 32.502 31.700 -0.262 0.000 1.006 104 K N 0.232 120.731 120.400 0.165 0.000 2.116 104 K HA 0.204 4.523 4.320 -0.001 0.000 0.203 104 K C 0.255 177.112 176.600 0.428 0.000 1.052 104 K CA 1.013 57.419 56.287 0.199 0.000 0.952 104 K CB -0.110 32.456 32.500 0.109 0.000 0.729 104 K HN 0.455 nan 8.250 nan 0.000 0.446 105 F N -0.112 119.961 119.950 0.205 0.000 2.601 105 F HA 0.313 4.839 4.527 -0.001 0.000 0.309 105 F C -0.870 174.891 175.800 -0.064 0.000 1.089 105 F CA -1.589 56.563 58.000 0.253 0.000 0.940 105 F CB 1.160 40.240 39.000 0.133 0.000 1.273 105 F HN -0.311 nan 8.300 nan 0.000 0.450 106 L N 6.534 127.446 121.223 -0.518 0.000 2.776 106 L HA -0.055 4.284 4.340 -0.001 0.000 0.283 106 L C -1.915 174.569 176.870 -0.643 0.000 1.194 106 L CA -0.696 53.567 54.840 -0.961 0.000 0.947 106 L CB -0.390 41.028 42.059 -1.068 0.000 1.255 106 L HN 0.355 nan 8.230 nan 0.000 0.481 107 P HA 0.189 nan 4.420 nan 0.000 0.297 107 P C -0.388 176.805 177.300 -0.178 0.000 1.307 107 P CA -0.478 62.480 63.100 -0.237 0.000 0.773 107 P CB 1.264 32.895 31.700 -0.114 0.000 1.265 108 D N -1.232 119.118 120.400 -0.083 0.000 2.262 108 D HA 0.200 4.839 4.640 -0.001 0.000 0.212 108 D C 0.752 177.012 176.300 -0.066 0.000 0.964 108 D CA 1.035 54.981 54.000 -0.090 0.000 0.875 108 D CB 0.314 41.056 40.800 -0.096 0.000 0.996 108 D HN 0.236 nan 8.370 nan 0.000 0.497 109 L N -1.344 119.882 121.223 0.006 0.000 2.397 109 L HA 0.414 4.753 4.340 -0.001 0.000 0.251 109 L C -1.502 175.496 176.870 0.212 0.000 1.064 109 L CA -1.206 53.680 54.840 0.077 0.000 0.859 109 L CB 2.328 44.368 42.059 -0.032 0.000 1.468 109 L HN -0.192 nan 8.230 nan 0.000 0.411 110 Y N 0.306 120.628 120.300 0.037 0.000 2.373 110 Y HA 0.385 4.935 4.550 -0.001 0.000 0.336 110 Y C -1.074 174.708 175.900 -0.198 0.000 0.979 110 Y CA -0.943 57.025 58.100 -0.219 0.000 1.080 110 Y CB 1.650 39.819 38.460 -0.486 0.000 1.190 110 Y HN 0.417 nan 8.280 nan 0.000 0.446 111 D N 5.017 124.846 120.400 -0.951 0.000 2.380 111 D HA 0.073 4.712 4.640 -0.001 0.000 0.230 111 D C 0.120 175.798 176.300 -1.036 0.000 1.154 111 D CA 0.183 53.731 54.000 -0.754 0.000 0.859 111 D CB 0.527 41.087 40.800 -0.399 0.000 1.045 111 D HN 0.691 nan 8.370 nan 0.000 0.495 112 Y N 2.470 122.416 120.300 -0.591 0.000 2.293 112 Y HA -0.106 4.443 4.550 -0.002 0.000 0.291 112 Y C 2.338 178.072 175.900 -0.277 0.000 1.137 112 Y CA 0.693 58.610 58.100 -0.305 0.000 1.202 112 Y CB 0.140 38.525 38.460 -0.124 0.000 0.990 112 Y HN 0.298 nan 8.280 nan 0.000 0.537 113 K N 0.542 120.825 120.400 -0.196 0.000 1.991 113 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 113 K C 1.572 178.070 176.600 -0.170 0.000 1.045 113 K CA 1.450 57.636 56.287 -0.168 0.000 0.937 113 K CB -0.078 32.297 32.500 -0.208 0.000 0.720 113 K HN 0.165 nan 8.250 nan 0.000 0.438 114 E N 0.929 120.988 120.200 -0.236 0.000 2.427 114 E HA -0.044 4.305 4.350 -0.001 0.000 0.196 114 E C -0.376 176.090 176.600 -0.222 0.000 1.028 114 E CA 0.114 56.388 56.400 -0.210 0.000 0.864 114 E CB -0.460 29.101 29.700 -0.232 0.000 0.813 114 E HN 0.339 nan 8.360 nan 0.000 0.514 115 N N 1.025 119.528 118.700 -0.329 0.000 2.648 115 N HA -0.223 4.517 4.740 -0.001 0.000 0.265 115 N C -0.857 174.475 175.510 -0.297 0.000 1.100 115 N CA 0.956 53.824 53.050 -0.303 0.000 0.715 115 N CB -0.866 37.593 38.487 -0.046 0.000 0.881 115 N HN 0.274 nan 8.380 nan 0.000 0.548 116 R N -1.316 118.806 120.500 -0.631 0.000 2.664 116 R HA 0.452 4.791 4.340 -0.001 0.000 0.260 116 R C -1.253 174.827 176.300 -0.367 0.000 1.062 116 R CA -0.969 54.948 56.100 -0.305 0.000 0.902 116 R CB 0.525 30.770 30.300 -0.091 0.000 1.258 116 R HN -0.090 nan 8.270 nan 0.000 0.465 117 F N 1.605 121.639 119.950 0.139 0.000 2.440 117 F HA 0.452 4.978 4.527 -0.001 0.000 0.323 117 F C 0.763 176.605 175.800 0.069 0.000 1.192 117 F CA -0.046 58.040 58.000 0.144 0.000 1.252 117 F CB 0.670 39.751 39.000 0.134 0.000 1.214 117 F HN 0.232 nan 8.300 nan 0.000 0.578 118 I N 0.951 121.662 120.570 0.234 0.000 2.569 118 I HA 0.240 4.409 4.170 -0.001 0.000 0.290 118 I C -0.934 175.204 176.117 0.035 0.000 1.088 118 I CA -0.904 60.466 61.300 0.117 0.000 1.047 118 I CB 2.028 40.039 38.000 0.019 0.000 1.237 118 I HN 0.397 nan 8.210 nan 0.000 0.421 119 E N 6.138 126.351 120.200 0.023 0.000 2.156 119 E HA 0.484 4.833 4.350 -0.001 0.000 0.279 119 E C -0.790 175.818 176.600 0.013 0.000 0.965 119 E CA -0.615 55.780 56.400 -0.008 0.000 0.789 119 E CB 2.493 32.169 29.700 -0.041 0.000 1.098 119 E HN 0.329 nan 8.360 nan 0.000 0.397 120 I N 1.905 122.506 120.570 0.052 0.000 2.377 120 I HA 0.420 4.589 4.170 -0.001 0.000 0.293 120 I C 0.620 176.918 176.117 0.303 0.000 0.987 120 I CA -0.478 60.876 61.300 0.090 0.000 1.185 120 I CB 1.511 39.445 38.000 -0.109 0.000 1.341 120 I HN 0.390 nan 8.210 nan 0.000 0.455 121 G N 5.375 114.367 108.800 0.320 0.000 2.566 121 G HA2 0.618 4.577 3.960 -0.001 0.000 0.311 121 G HA3 0.618 4.577 3.960 -0.001 0.000 0.311 121 G C -1.419 173.632 174.900 0.252 0.000 1.322 121 G CA -0.329 45.029 45.100 0.431 0.000 0.969 121 G HN 0.301 nan 8.290 nan 0.000 0.490 122 V N 1.074 121.029 119.914 0.069 0.000 2.444 122 V HA 0.701 4.820 4.120 -0.001 0.000 0.294 122 V C 0.034 175.946 176.094 -0.303 0.000 1.022 122 V CA -0.594 61.677 62.300 -0.048 0.000 0.850 122 V CB 1.686 33.515 31.823 0.009 0.000 0.992 122 V HN 0.831 nan 8.190 nan 0.000 0.426 123 T N 4.139 118.522 114.554 -0.285 0.000 2.863 123 T HA 0.480 4.829 4.350 -0.001 0.000 0.285 123 T C 0.645 175.468 174.700 0.204 0.000 1.009 123 T CA -0.594 61.324 62.100 -0.303 0.000 0.989 123 T CB 1.422 69.983 68.868 -0.511 0.000 1.004 123 T HN 0.659 nan 8.240 nan 0.000 0.455 124 R N 1.895 122.466 120.500 0.119 0.000 2.317 124 R HA 0.318 4.657 4.340 -0.001 0.000 0.208 124 R C 1.415 177.775 176.300 0.100 0.000 0.914 124 R CA 0.165 56.335 56.100 0.116 0.000 1.060 124 R CB 0.490 30.444 30.300 -0.577 0.000 1.015 124 R HN 0.422 nan 8.270 nan 0.000 0.498 125 R N 0.518 121.061 120.500 0.071 0.000 2.769 125 R HA 0.206 4.545 4.340 -0.001 0.000 0.117 125 R C -0.541 175.834 176.300 0.124 0.000 1.152 125 R CA -0.732 55.416 56.100 0.081 0.000 0.887 125 R CB 0.089 30.417 30.300 0.046 0.000 1.099 125 R HN -0.050 nan 8.270 nan 0.000 0.398 126 E N 1.447 121.722 120.200 0.125 0.000 2.249 126 E HA 0.106 4.455 4.350 -0.001 0.000 0.280 126 E C 1.048 177.757 176.600 0.182 0.000 1.016 126 E CA -0.425 56.064 56.400 0.148 0.000 0.830 126 E CB 1.100 30.887 29.700 0.145 0.000 1.081 126 E HN 0.411 nan 8.360 nan 0.000 0.395 127 V N 0.492 120.518 119.914 0.187 0.000 2.295 127 V HA -0.326 3.793 4.120 -0.001 0.000 0.246 127 V C 2.176 178.425 176.094 0.259 0.000 1.049 127 V CA 2.162 64.592 62.300 0.217 0.000 1.024 127 V CB -0.995 30.936 31.823 0.179 0.000 0.648 127 V HN 0.889 nan 8.190 nan 0.000 0.447 128 H N 1.590 120.738 119.070 0.131 0.000 2.321 128 H HA -0.173 4.382 4.556 -0.001 0.000 0.295 128 H C 2.206 177.628 175.328 0.156 0.000 1.102 128 H CA 2.866 58.980 56.048 0.109 0.000 1.266 128 H CB -0.844 28.952 29.762 0.057 0.000 1.363 128 H HN 0.500 nan 8.280 nan 0.000 0.492 129 T N -0.570 113.959 114.554 -0.042 0.000 2.737 129 T HA -0.162 4.187 4.350 -0.001 0.000 0.265 129 T C 1.663 176.361 174.700 -0.004 0.000 1.038 129 T CA 1.341 63.380 62.100 -0.103 0.000 1.144 129 T CB -0.754 68.128 68.868 0.023 0.000 0.866 129 T HN 0.401 nan 8.240 nan 0.000 0.434 130 Y N 0.636 120.936 120.300 -0.000 0.000 2.207 130 Y HA -0.211 4.338 4.550 -0.001 0.000 0.287 130 Y C 2.227 178.126 175.900 -0.002 0.000 1.156 130 Y CA 1.032 59.137 58.100 0.008 0.000 1.182 130 Y CB -0.469 38.022 38.460 0.052 0.000 0.979 130 Y HN 0.313 nan 8.280 nan 0.000 0.521 131 Y N -0.073 120.238 120.300 0.018 0.000 2.097 131 Y HA -0.307 4.243 4.550 -0.001 0.000 0.282 131 Y C 2.133 177.944 175.900 -0.148 0.000 1.152 131 Y CA 2.153 60.221 58.100 -0.054 0.000 1.136 131 Y CB -0.667 37.779 38.460 -0.024 0.000 0.975 131 Y HN 0.093 nan 8.280 nan 0.000 0.498 132 L N 0.239 121.446 121.223 -0.026 0.000 2.042 132 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 132 L C 2.582 179.318 176.870 -0.222 0.000 1.076 132 L CA 1.961 56.735 54.840 -0.110 0.000 0.749 132 L CB -0.700 41.288 42.059 -0.118 0.000 0.893 132 L HN 0.334 nan 8.230 nan 0.000 0.432 133 E N 0.301 120.350 120.200 -0.250 0.000 2.097 133 E HA -0.304 4.045 4.350 -0.001 0.000 0.196 133 E C 2.135 178.529 176.600 -0.342 0.000 1.000 133 E CA 1.624 57.852 56.400 -0.287 0.000 0.804 133 E CB 0.148 29.633 29.700 -0.358 0.000 0.740 133 E HN 0.222 nan 8.360 nan 0.000 0.454 134 K N -0.304 119.826 120.400 -0.450 0.000 2.137 134 K HA 0.056 4.375 4.320 -0.001 0.000 0.202 134 K C 1.755 178.145 176.600 -0.350 0.000 1.052 134 K CA 0.877 56.922 56.287 -0.403 0.000 0.961 134 K CB -0.073 32.169 32.500 -0.429 0.000 0.741 134 K HN 0.164 nan 8.250 nan 0.000 0.452 135 A N 1.307 123.852 122.820 -0.458 0.000 1.873 135 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 135 A C 1.910 179.375 177.584 -0.198 0.000 1.193 135 A CA 1.995 53.803 52.037 -0.381 0.000 0.629 135 A CB -0.673 18.088 19.000 -0.398 0.000 0.826 135 A HN 0.307 nan 8.150 nan 0.000 0.447 136 N N -0.767 117.833 118.700 -0.167 0.000 2.457 136 N HA -0.060 4.679 4.740 -0.001 0.000 0.180 136 N C 1.613 177.071 175.510 -0.087 0.000 1.050 136 N CA 0.565 53.553 53.050 -0.104 0.000 0.906 136 N CB -0.162 38.273 38.487 -0.086 0.000 0.968 136 N HN 0.503 nan 8.380 nan 0.000 0.445 137 K N 1.604 121.941 120.400 -0.105 0.000 1.965 137 K HA -0.127 4.192 4.320 -0.001 0.000 0.220 137 K C 2.069 178.651 176.600 -0.030 0.000 1.046 137 K CA 1.324 57.574 56.287 -0.063 0.000 0.974 137 K CB -0.421 32.035 32.500 -0.073 0.000 0.738 137 K HN 0.221 nan 8.250 nan 0.000 0.444 138 I N -1.835 118.713 120.570 -0.037 0.000 2.614 138 I HA -0.202 3.967 4.170 -0.001 0.000 0.258 138 I C 0.514 176.623 176.117 -0.013 0.000 1.189 138 I CA 0.838 62.136 61.300 -0.004 0.000 1.462 138 I CB 0.055 38.042 38.000 -0.021 0.000 1.092 138 I HN 0.231 nan 8.210 nan 0.000 0.442 139 K N 0.076 120.450 120.400 -0.042 0.000 8.601 139 K HA -0.352 3.967 4.320 -0.001 0.000 0.358 139 K C 0.993 177.577 176.600 -0.026 0.000 1.033 139 K CA 1.762 58.031 56.287 -0.031 0.000 1.319 139 K CB -2.071 30.425 32.500 -0.008 0.000 0.681 139 K HN 0.489 nan 8.250 nan 0.000 0.902 140 S N 0.366 116.066 115.700 0.000 0.000 3.844 140 S HA -0.357 4.112 4.470 -0.001 0.000 0.253 140 S C 0.710 175.331 174.600 0.036 0.000 1.730 140 S CA 3.382 61.594 58.200 0.020 0.000 3.916 140 S CB -1.418 61.794 63.200 0.021 0.000 0.394 140 S HN 0.688 nan 8.310 nan 0.000 0.460 141 E N -0.088 120.132 120.200 0.033 0.000 5.229 141 E HA -0.367 3.982 4.350 -0.001 0.000 0.167 141 E C 1.031 177.676 176.600 0.075 0.000 1.240 141 E CA 2.035 58.465 56.400 0.050 0.000 2.124 141 E CB -1.356 28.372 29.700 0.047 0.000 1.848 141 E HN 0.520 nan 8.360 nan 0.000 0.388 142 K N 1.229 121.684 120.400 0.091 0.000 2.029 142 K HA 0.063 4.382 4.320 -0.001 0.000 0.205 142 K C 0.758 177.462 176.600 0.173 0.000 1.042 142 K CA 1.577 57.942 56.287 0.130 0.000 0.949 142 K CB -0.251 32.337 32.500 0.147 0.000 0.740 142 K HN 0.422 nan 8.250 nan 0.000 0.442 143 T N -0.427 114.234 114.554 0.179 0.000 2.926 143 T HA 0.017 4.366 4.350 -0.001 0.000 0.307 143 T C -0.092 174.718 174.700 0.183 0.000 1.059 143 T CA -0.312 61.920 62.100 0.220 0.000 1.122 143 T CB 0.387 69.361 68.868 0.176 0.000 0.972 143 T HN 0.248 nan 8.240 nan 0.000 0.545 144 H N 1.721 120.844 119.070 0.088 0.000 2.548 144 H HA 0.541 5.096 4.556 -0.002 0.000 0.331 144 H C -0.110 175.252 175.328 0.056 0.000 1.093 144 H CA -0.685 55.402 56.048 0.065 0.000 1.367 144 H CB 0.460 30.260 29.762 0.062 0.000 1.455 144 H HN 0.607 nan 8.280 nan 0.000 0.519 145 I N 4.161 124.629 120.570 -0.170 0.000 2.377 145 I HA 0.217 4.386 4.170 -0.001 0.000 0.293 145 I C -0.484 175.653 176.117 0.035 0.000 0.987 145 I CA -0.364 60.899 61.300 -0.063 0.000 1.185 145 I CB 1.241 39.114 38.000 -0.211 0.000 1.341 145 I HN 0.634 nan 8.210 nan 0.000 0.455 146 H N 7.041 126.104 119.070 -0.012 0.000 3.108 146 H HA 0.471 5.026 4.556 -0.001 0.000 0.329 146 H C -1.219 174.061 175.328 -0.080 0.000 0.978 146 H CA -0.846 55.173 56.048 -0.049 0.000 1.413 146 H CB 1.158 30.922 29.762 0.003 0.000 1.670 146 H HN 0.499 nan 8.280 nan 0.000 0.512 147 I N 1.903 122.579 120.570 0.176 0.000 2.530 147 I HA 0.523 4.693 4.170 -0.001 0.000 0.297 147 I C -1.480 174.613 176.117 -0.040 0.000 1.011 147 I CA -0.741 60.648 61.300 0.148 0.000 1.107 147 I CB 1.038 39.239 38.000 0.335 0.000 1.285 147 I HN 0.336 nan 8.210 nan 0.000 0.436 148 F N 2.550 122.584 119.950 0.140 0.000 2.575 148 F HA 0.716 5.242 4.527 -0.002 0.000 0.330 148 F C 0.722 176.516 175.800 -0.010 0.000 1.056 148 F CA -0.504 57.544 58.000 0.080 0.000 0.964 148 F CB 2.050 41.051 39.000 0.002 0.000 1.258 148 F HN 0.702 nan 8.300 nan 0.000 0.484 149 S N -0.231 115.593 115.700 0.207 0.000 2.634 149 S HA 0.531 5.001 4.470 -0.001 0.000 0.296 149 S C -0.017 174.649 174.600 0.111 0.000 1.104 149 S CA -0.656 57.632 58.200 0.146 0.000 0.920 149 S CB 0.992 64.306 63.200 0.190 0.000 1.111 149 S HN 0.420 nan 8.310 nan 0.000 0.493 150 F N 1.234 121.297 119.950 0.188 0.000 2.365 150 F HA 0.016 4.542 4.527 -0.002 0.000 0.300 150 F C 2.895 178.731 175.800 0.059 0.000 1.090 150 F CA 1.282 59.369 58.000 0.146 0.000 1.408 150 F CB -0.707 38.413 39.000 0.201 0.000 1.060 150 F HN 0.842 nan 8.300 nan 0.000 0.534 151 T N -3.432 111.270 114.554 0.246 0.000 3.072 151 T HA 0.266 4.615 4.350 -0.001 0.000 0.266 151 T C 1.903 176.717 174.700 0.189 0.000 1.127 151 T CA 0.891 63.087 62.100 0.161 0.000 1.107 151 T CB -0.174 68.784 68.868 0.149 0.000 0.910 151 T HN 0.454 nan 8.240 nan 0.000 0.513 152 G N 1.471 110.389 108.800 0.197 0.000 2.201 152 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.212 152 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.212 152 G C -0.180 174.819 174.900 0.165 0.000 0.994 152 G CA -0.038 45.175 45.100 0.188 0.000 0.644 152 G HN 0.938 nan 8.290 nan 0.000 0.508 153 E N 0.799 121.095 120.200 0.160 0.000 2.250 153 E HA 0.703 5.052 4.350 -0.001 0.000 0.269 153 E C 0.110 176.807 176.600 0.161 0.000 1.018 153 E CA -0.458 56.024 56.400 0.137 0.000 0.873 153 E CB 1.171 30.940 29.700 0.116 0.000 1.134 153 E HN 0.636 nan 8.360 nan 0.000 0.403 154 E N 1.950 122.230 120.200 0.132 0.000 2.459 154 E HA 0.590 4.939 4.350 -0.001 0.000 0.275 154 E C -1.005 175.675 176.600 0.134 0.000 0.987 154 E CA -1.239 55.234 56.400 0.121 0.000 0.828 154 E CB 2.009 31.771 29.700 0.104 0.000 1.428 154 E HN 0.525 nan 8.360 nan 0.000 0.457 155 M N 0.827 120.485 119.600 0.097 0.000 2.333 155 M HA 0.635 5.114 4.480 -0.001 0.000 0.286 155 M C -2.294 173.883 176.300 -0.205 0.000 1.113 155 M CA -0.323 54.973 55.300 -0.006 0.000 0.959 155 M CB 2.126 34.714 32.600 -0.021 0.000 1.776 155 M HN 0.871 nan 8.290 nan 0.000 0.492 156 A N 2.311 124.807 122.820 -0.540 0.000 2.479 156 A HA 0.847 5.166 4.320 -0.001 0.000 0.296 156 A C -0.641 176.609 177.584 -0.556 0.000 1.121 156 A CA -0.626 51.027 52.037 -0.640 0.000 0.743 156 A CB 1.607 19.954 19.000 -1.087 0.000 1.323 156 A HN 0.709 nan 8.150 nan 0.000 0.415 157 T N 2.280 116.529 114.554 -0.509 0.000 2.908 157 T HA 0.206 4.555 4.350 -0.001 0.000 0.301 157 T C 0.315 174.850 174.700 -0.274 0.000 1.019 157 T CA 0.754 62.605 62.100 -0.415 0.000 1.152 157 T CB -0.098 68.368 68.868 -0.670 0.000 0.966 157 T HN 0.649 nan 8.240 nan 0.000 0.540 158 K N 1.688 121.986 120.400 -0.169 0.000 2.960 158 K HA -0.274 4.045 4.320 -0.001 0.000 0.259 158 K C 0.702 177.230 176.600 -0.120 0.000 1.025 158 K CA 0.435 56.667 56.287 -0.091 0.000 0.756 158 K CB -2.073 30.428 32.500 0.002 0.000 1.221 158 K HN 1.107 nan 8.250 nan 0.000 0.483 159 A N 0.338 123.010 122.820 -0.247 0.000 2.822 159 A HA -0.213 4.106 4.320 -0.001 0.000 0.287 159 A C -0.093 177.347 177.584 -0.240 0.000 1.479 159 A CA 1.280 53.151 52.037 -0.277 0.000 0.779 159 A CB -0.951 18.006 19.000 -0.071 0.000 1.022 159 A HN 0.516 nan 8.150 nan 0.000 0.532 160 D N -0.410 119.830 120.400 -0.266 0.000 2.464 160 D HA 0.537 5.177 4.640 -0.001 0.000 0.243 160 D C -0.379 175.866 176.300 -0.091 0.000 1.104 160 D CA -0.103 53.860 54.000 -0.062 0.000 0.883 160 D CB 0.089 40.948 40.800 0.099 0.000 1.050 160 D HN 0.337 nan 8.370 nan 0.000 0.524 161 Y N 0.922 121.228 120.300 0.010 0.000 2.301 161 Y HA 0.180 4.729 4.550 -0.001 0.000 0.325 161 Y C 2.061 178.029 175.900 0.114 0.000 1.203 161 Y CA -0.238 57.850 58.100 -0.020 0.000 1.255 161 Y CB 1.797 40.244 38.460 -0.022 0.000 1.232 161 Y HN 0.280 nan 8.280 nan 0.000 0.501 162 T N 1.262 116.040 114.554 0.373 0.000 2.990 162 T HA 0.284 4.634 4.350 -0.001 0.000 0.249 162 T C 0.244 175.013 174.700 0.114 0.000 1.039 162 T CA 0.146 62.379 62.100 0.221 0.000 1.036 162 T CB -0.069 68.996 68.868 0.330 0.000 0.994 162 T HN 0.416 nan 8.240 nan 0.000 0.489 163 L N 2.422 123.707 121.223 0.103 0.000 2.400 163 L HA 0.506 4.845 4.340 -0.001 0.000 0.264 163 L C -0.113 176.758 176.870 0.002 0.000 1.061 163 L CA -1.323 53.475 54.840 -0.068 0.000 0.799 163 L CB 1.165 43.081 42.059 -0.238 0.000 1.240 163 L HN 0.370 nan 8.230 nan 0.000 0.461 164 D N -1.127 119.257 120.400 -0.026 0.000 2.344 164 D HA 0.016 4.655 4.640 -0.001 0.000 0.244 164 D C 0.610 176.930 176.300 0.034 0.000 1.134 164 D CA -0.481 53.529 54.000 0.016 0.000 0.930 164 D CB 0.873 41.688 40.800 0.026 0.000 1.175 164 D HN 0.462 nan 8.370 nan 0.000 0.437 165 E N 0.212 120.426 120.200 0.024 0.000 2.097 165 E HA -0.268 4.081 4.350 -0.001 0.000 0.196 165 E C 1.442 178.057 176.600 0.025 0.000 1.000 165 E CA 1.714 58.123 56.400 0.015 0.000 0.804 165 E CB -0.057 29.642 29.700 -0.003 0.000 0.740 165 E HN 0.664 nan 8.360 nan 0.000 0.454 166 E N -0.460 119.757 120.200 0.028 0.000 2.058 166 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 166 E C 2.183 178.804 176.600 0.036 0.000 0.997 166 E CA 1.510 57.928 56.400 0.029 0.000 0.801 166 E CB -0.164 29.559 29.700 0.038 0.000 0.746 166 E HN 0.144 nan 8.360 nan 0.000 0.450 167 S N 0.893 116.631 115.700 0.063 0.000 2.338 167 S HA -0.093 4.376 4.470 -0.001 0.000 0.218 167 S C 1.858 176.469 174.600 0.018 0.000 1.032 167 S CA 0.739 58.979 58.200 0.067 0.000 0.999 167 S CB -0.260 63.041 63.200 0.168 0.000 0.905 167 S HN 0.173 nan 8.310 nan 0.000 0.439 168 R N 1.233 121.761 120.500 0.048 0.000 2.185 168 R HA -0.137 4.203 4.340 -0.001 0.000 0.247 168 R C 2.390 178.729 176.300 0.064 0.000 1.159 168 R CA 1.126 57.298 56.100 0.120 0.000 0.988 168 R CB -0.530 29.916 30.300 0.243 0.000 0.871 168 R HN 0.445 nan 8.270 nan 0.000 0.458 169 A N 1.151 123.989 122.820 0.031 0.000 1.855 169 A HA -0.174 4.145 4.320 -0.001 0.000 0.215 169 A C 2.038 179.607 177.584 -0.025 0.000 1.191 169 A CA 1.209 53.249 52.037 0.005 0.000 0.613 169 A CB -0.353 18.644 19.000 -0.004 0.000 0.829 169 A HN 0.239 nan 8.150 nan 0.000 0.442 170 R N -0.531 119.947 120.500 -0.036 0.000 2.105 170 R HA -0.090 4.249 4.340 -0.001 0.000 0.239 170 R C 1.947 178.195 176.300 -0.086 0.000 1.135 170 R CA 1.671 57.738 56.100 -0.055 0.000 0.967 170 R CB -0.514 29.754 30.300 -0.053 0.000 0.861 170 R HN 0.587 nan 8.270 nan 0.000 0.442 171 I N 0.367 120.855 120.570 -0.137 0.000 2.353 171 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 171 I C 2.178 178.168 176.117 -0.212 0.000 1.119 171 I CA 1.094 62.241 61.300 -0.254 0.000 1.417 171 I CB -0.087 37.593 38.000 -0.532 0.000 1.078 171 I HN 0.028 nan 8.210 nan 0.000 0.421 172 K N 0.208 120.545 120.400 -0.106 0.000 2.211 172 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 172 K C 2.017 178.644 176.600 0.046 0.000 1.050 172 K CA 1.279 57.569 56.287 0.006 0.000 0.945 172 K CB -0.020 32.529 32.500 0.083 0.000 0.732 172 K HN 0.168 nan 8.250 nan 0.000 0.451 173 T N -0.169 114.386 114.554 0.003 0.000 2.896 173 T HA -0.060 4.289 4.350 -0.001 0.000 0.263 173 T C 1.643 176.385 174.700 0.070 0.000 1.050 173 T CA 0.935 63.042 62.100 0.011 0.000 1.140 173 T CB -0.073 68.761 68.868 -0.056 0.000 0.877 173 T HN 0.105 nan 8.240 nan 0.000 0.457 174 R N 1.542 122.050 120.500 0.013 0.000 2.082 174 R HA 0.061 4.400 4.340 -0.001 0.000 0.234 174 R C 2.206 178.551 176.300 0.075 0.000 1.136 174 R CA 1.594 57.703 56.100 0.015 0.000 0.935 174 R CB -1.210 29.067 30.300 -0.038 0.000 0.842 174 R HN 0.363 nan 8.270 nan 0.000 0.430 175 L N -0.233 121.012 121.223 0.036 0.000 2.081 175 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 175 L C 2.345 179.359 176.870 0.239 0.000 1.080 175 L CA 1.578 56.452 54.840 0.057 0.000 0.754 175 L CB -0.550 41.395 42.059 -0.189 0.000 0.893 175 L HN 0.202 nan 8.230 nan 0.000 0.433 176 F N 0.545 120.525 119.950 0.051 0.000 2.146 176 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 176 F C 2.463 178.272 175.800 0.015 0.000 1.096 176 F CA 1.957 59.976 58.000 0.031 0.000 1.275 176 F CB -0.433 38.566 39.000 -0.001 0.000 1.008 176 F HN -0.060 nan 8.300 nan 0.000 0.480 177 T N 1.685 116.435 114.554 0.328 0.000 2.643 177 T HA -0.207 4.142 4.350 -0.001 0.000 0.264 177 T C 2.146 176.912 174.700 0.111 0.000 1.045 177 T CA 2.181 64.403 62.100 0.203 0.000 1.155 177 T CB -0.587 68.353 68.868 0.119 0.000 0.863 177 T HN 0.249 nan 8.240 nan 0.000 0.420 178 I N 0.949 121.612 120.570 0.155 0.000 2.118 178 I HA -0.273 3.896 4.170 -0.001 0.000 0.241 178 I C 2.848 179.045 176.117 0.133 0.000 1.070 178 I CA 1.649 63.093 61.300 0.238 0.000 1.327 178 I CB -0.519 37.711 38.000 0.384 0.000 1.034 178 I HN 0.191 nan 8.210 nan 0.000 0.405 179 R N 1.512 122.049 120.500 0.062 0.000 2.115 179 R HA -0.296 4.043 4.340 -0.001 0.000 0.239 179 R C 2.366 178.368 176.300 -0.497 0.000 1.133 179 R CA 2.682 58.547 56.100 -0.392 0.000 0.935 179 R CB -0.497 29.411 30.300 -0.653 0.000 0.853 179 R HN 0.611 nan 8.270 nan 0.000 0.433 180 Q N -0.706 118.837 119.800 -0.428 0.000 2.224 180 Q HA -0.138 4.201 4.340 -0.001 0.000 0.203 180 Q C 1.684 177.573 176.000 -0.185 0.000 0.970 180 Q CA 1.319 56.918 55.803 -0.340 0.000 0.865 180 Q CB -0.085 28.485 28.738 -0.281 0.000 0.922 180 Q HN 0.291 nan 8.270 nan 0.000 0.445 181 E N 1.114 121.247 120.200 -0.111 0.000 2.106 181 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 181 E C 1.898 178.347 176.600 -0.251 0.000 0.984 181 E CA 1.450 57.816 56.400 -0.057 0.000 0.806 181 E CB -0.061 29.725 29.700 0.144 0.000 0.750 181 E HN 0.431 nan 8.360 nan 0.000 0.458 182 M N -0.866 118.521 119.600 -0.355 0.000 2.123 182 M HA -0.030 4.449 4.480 -0.001 0.000 0.263 182 M C 2.303 178.506 176.300 -0.161 0.000 1.069 182 M CA 1.326 56.362 55.300 -0.440 0.000 1.133 182 M CB -0.253 32.219 32.600 -0.212 0.000 1.356 182 M HN 0.155 nan 8.290 nan 0.000 0.415 183 A N -0.428 122.337 122.820 -0.091 0.000 1.978 183 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 183 A C 2.203 179.745 177.584 -0.070 0.000 1.170 183 A CA 2.126 54.131 52.037 -0.055 0.000 0.636 183 A CB -0.842 18.033 19.000 -0.209 0.000 0.810 183 A HN 0.481 nan 8.150 nan 0.000 0.448 184 S N -0.968 114.673 115.700 -0.098 0.000 2.603 184 S HA -0.034 4.435 4.470 -0.001 0.000 0.229 184 S C 1.303 175.871 174.600 -0.055 0.000 0.972 184 S CA 0.637 58.798 58.200 -0.065 0.000 0.935 184 S CB -0.270 62.898 63.200 -0.054 0.000 0.769 184 S HN 0.576 nan 8.310 nan 0.000 0.536 185 R N -0.509 119.945 120.500 -0.077 0.000 2.531 185 R HA 0.332 4.671 4.340 -0.001 0.000 0.316 185 R C 1.373 177.647 176.300 -0.043 0.000 0.955 185 R CA 0.529 56.590 56.100 -0.064 0.000 1.120 185 R CB -0.822 29.413 30.300 -0.108 0.000 1.361 185 R HN 0.334 nan 8.270 nan 0.000 0.534 186 G N 1.670 110.454 108.800 -0.025 0.000 2.153 186 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.252 186 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.252 186 G C 0.571 175.470 174.900 -0.002 0.000 0.994 186 G CA 0.354 45.453 45.100 -0.000 0.000 0.698 186 G HN 0.225 nan 8.290 nan 0.000 0.521 187 L N -0.590 120.617 121.223 -0.026 0.000 2.249 187 L HA 0.313 4.652 4.340 -0.001 0.000 0.207 187 L C 2.366 179.248 176.870 0.020 0.000 1.090 187 L CA 1.560 56.369 54.840 -0.051 0.000 0.802 187 L CB -0.720 41.225 42.059 -0.190 0.000 0.947 187 L HN 0.584 nan 8.230 nan 0.000 0.453 188 W N 0.513 121.745 121.300 -0.113 0.000 2.421 188 W HA -0.210 4.449 4.660 -0.001 0.000 0.270 188 W C 1.767 178.271 176.519 -0.026 0.000 1.233 188 W CA 1.294 58.608 57.345 -0.052 0.000 1.226 188 W CB 0.068 29.463 29.460 -0.109 0.000 1.121 188 W HN 0.287 nan 8.180 nan 0.000 0.579 189 D N -0.384 119.994 120.400 -0.036 0.000 2.117 189 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 189 D C 2.159 178.339 176.300 -0.199 0.000 0.982 189 D CA 1.590 55.520 54.000 -0.117 0.000 0.828 189 D CB -0.157 40.636 40.800 -0.011 0.000 0.967 189 D HN 0.097 nan 8.370 nan 0.000 0.464 190 S N -0.954 114.670 115.700 -0.126 0.000 2.425 190 S HA -0.095 4.374 4.470 -0.001 0.000 0.225 190 S C 1.712 176.228 174.600 -0.139 0.000 1.024 190 S CA 0.081 58.217 58.200 -0.106 0.000 0.951 190 S CB -0.372 62.805 63.200 -0.039 0.000 0.796 190 S HN 0.237 nan 8.310 nan 0.000 0.498 191 F N 3.043 122.782 119.950 -0.352 0.000 2.186 191 F HA 0.139 4.665 4.527 -0.002 0.000 0.299 191 F C 2.293 177.719 175.800 -0.623 0.000 1.090 191 F CA 1.402 59.148 58.000 -0.423 0.000 1.307 191 F CB -0.426 38.316 39.000 -0.430 0.000 1.019 191 F HN 0.148 nan 8.300 nan 0.000 0.489 192 R N 0.048 119.932 120.500 -1.027 0.000 2.093 192 R HA -0.091 4.248 4.340 -0.001 0.000 0.224 192 R C 1.991 177.954 176.300 -0.562 0.000 1.101 192 R CA 1.457 56.912 56.100 -1.076 0.000 0.979 192 R CB -0.283 29.320 30.300 -1.161 0.000 0.877 192 R HN 0.386 nan 8.270 nan 0.000 0.441 193 Q N -0.176 119.390 119.800 -0.389 0.000 2.398 193 Q HA -0.001 4.339 4.340 -0.001 0.000 0.204 193 Q C 1.526 177.413 176.000 -0.187 0.000 0.932 193 Q CA 1.106 56.771 55.803 -0.230 0.000 0.916 193 Q CB 0.614 29.259 28.738 -0.156 0.000 1.024 193 Q HN 0.361 nan 8.270 nan 0.000 0.504 194 S N -0.424 115.149 115.700 -0.211 0.000 2.593 194 S HA 0.005 4.474 4.470 -0.001 0.000 0.217 194 S C 0.612 175.122 174.600 -0.151 0.000 0.966 194 S CA -0.312 57.806 58.200 -0.135 0.000 0.914 194 S CB 0.077 63.230 63.200 -0.077 0.000 0.776 194 S HN 0.296 nan 8.310 nan 0.000 0.523 195 E N 0.000 120.059 120.200 -0.235 0.000 2.725 195 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 195 E CA 0.000 56.281 56.400 -0.199 0.000 0.976 195 E CB 0.000 29.555 29.700 -0.241 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440