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 1dth_1_A DATA FIRST_RESID 1 DATA SEQUENCE QNLPQRYIEL VVVADHRVFM KYNSDLNTIR TRVHEIVNFI NGFYRSLNIH DATA SEQUENCE VSLTDLEIWS NEDQINIQSA SSDTLNAFAE WRETDLLNRK SHDNAQLLTA DATA SEQUENCE IELDEETLGL APLGTMcDPK LSIGIVQDHS PINLLMGVTM AHELGHNLGM DATA SEQUENCE EHDGKDcLRG ASLcIMRPGL TKGRSYEFSD DSMHYYERFL KQYKPQcILN DATA SEQUENCE KP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 1 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 2 N N 1.796 120.488 118.700 -0.014 0.000 2.424 2 N HA 0.648 5.384 4.740 -0.006 0.000 0.271 2 N C -1.621 173.883 175.510 -0.010 0.000 0.985 2 N CA -0.424 52.624 53.050 -0.003 0.000 0.921 2 N CB 0.805 39.293 38.487 0.002 0.000 1.149 2 N HN 0.524 nan 8.380 nan 0.000 0.492 3 L N 5.290 126.520 121.223 0.011 0.000 2.289 3 L HA 0.562 4.898 4.340 -0.006 0.000 0.285 3 L C -1.716 175.167 176.870 0.021 0.000 1.049 3 L CA -1.662 53.190 54.840 0.019 0.000 0.804 3 L CB 1.003 43.120 42.059 0.096 0.000 1.195 3 L HN 0.503 nan 8.230 nan 0.000 0.428 4 P HA -0.019 nan 4.420 nan 0.000 0.270 4 P C -0.868 176.413 177.300 -0.032 0.000 1.223 4 P CA -0.585 62.508 63.100 -0.012 0.000 0.785 4 P CB 0.598 32.286 31.700 -0.020 0.000 0.923 5 Q N 1.907 121.659 119.800 -0.079 0.000 2.286 5 Q HA 0.117 4.454 4.340 -0.006 0.000 0.265 5 Q C -0.426 175.329 176.000 -0.409 0.000 1.080 5 Q CA 0.539 56.205 55.803 -0.227 0.000 0.906 5 Q CB -0.064 28.567 28.738 -0.177 0.000 1.227 5 Q HN 0.199 nan 8.270 nan 0.000 0.409 6 R N 3.235 123.467 120.500 -0.447 0.000 2.778 6 R HA 0.494 4.830 4.340 -0.006 0.000 0.277 6 R C -1.136 174.851 176.300 -0.522 0.000 0.977 6 R CA -0.729 55.154 56.100 -0.362 0.000 0.950 6 R CB 1.336 31.613 30.300 -0.039 0.000 1.165 6 R HN 0.577 nan 8.270 nan 0.000 0.474 7 Y N 1.022 121.348 120.300 0.043 0.000 2.331 7 Y HA 0.492 5.038 4.550 -0.006 0.000 0.326 7 Y C 0.209 176.101 175.900 -0.013 0.000 1.020 7 Y CA -0.656 57.462 58.100 0.029 0.000 1.136 7 Y CB 1.342 39.846 38.460 0.073 0.000 1.157 7 Y HN 0.307 nan 8.280 nan 0.000 0.444 8 I N 3.172 123.776 120.570 0.057 0.000 2.353 8 I HA 0.284 4.450 4.170 -0.006 0.000 0.293 8 I C -0.197 175.924 176.117 0.007 0.000 0.992 8 I CA -0.556 60.743 61.300 -0.001 0.000 1.268 8 I CB 1.357 39.301 38.000 -0.093 0.000 1.387 8 I HN 0.600 nan 8.210 nan 0.000 0.478 9 E N 5.877 126.100 120.200 0.037 0.000 2.014 9 E HA 0.324 4.671 4.350 -0.006 0.000 0.275 9 E C -1.040 175.611 176.600 0.084 0.000 0.997 9 E CA -0.631 55.802 56.400 0.054 0.000 0.804 9 E CB 1.391 31.135 29.700 0.074 0.000 1.090 9 E HN 0.302 nan 8.360 nan 0.000 0.401 10 L N 4.130 125.385 121.223 0.053 0.000 2.307 10 L HA 0.374 4.710 4.340 -0.006 0.000 0.282 10 L C -1.101 175.810 176.870 0.067 0.000 1.051 10 L CA -0.618 54.266 54.840 0.072 0.000 0.804 10 L CB 1.432 43.508 42.059 0.028 0.000 1.197 10 L HN 0.217 nan 8.230 nan 0.000 0.431 11 V N 5.650 125.616 119.914 0.087 0.000 2.487 11 V HA 0.470 4.586 4.120 -0.006 0.000 0.298 11 V C -0.514 175.611 176.094 0.052 0.000 1.028 11 V CA -0.706 61.599 62.300 0.009 0.000 0.860 11 V CB 1.920 33.637 31.823 -0.176 0.000 0.991 11 V HN 0.484 nan 8.190 nan 0.000 0.427 12 V N 5.727 125.656 119.914 0.025 0.000 2.435 12 V HA 0.478 4.595 4.120 -0.006 0.000 0.290 12 V C -0.202 175.888 176.094 -0.007 0.000 1.030 12 V CA -0.556 61.758 62.300 0.023 0.000 0.881 12 V CB 1.951 33.778 31.823 0.007 0.000 0.983 12 V HN 0.611 nan 8.190 nan 0.000 0.445 13 V N 4.206 124.109 119.914 -0.018 0.000 2.357 13 V HA 0.695 4.811 4.120 -0.006 0.000 0.284 13 V C 0.412 176.408 176.094 -0.163 0.000 1.018 13 V CA -0.614 61.623 62.300 -0.104 0.000 0.841 13 V CB 1.397 33.209 31.823 -0.019 0.000 0.991 13 V HN 0.951 nan 8.190 nan 0.000 0.437 14 A N 4.136 126.863 122.820 -0.155 0.000 2.274 14 A HA 0.668 4.984 4.320 -0.006 0.000 0.309 14 A C 0.065 177.599 177.584 -0.084 0.000 1.226 14 A CA -0.609 51.381 52.037 -0.078 0.000 0.853 14 A CB 0.360 19.360 19.000 -0.001 0.000 1.146 14 A HN 0.911 nan 8.150 nan 0.000 0.518 15 D N 0.783 121.176 120.400 -0.013 0.000 2.383 15 D HA -0.021 4.615 4.640 -0.006 0.000 0.248 15 D C 1.046 177.464 176.300 0.197 0.000 1.170 15 D CA -0.159 53.895 54.000 0.090 0.000 0.977 15 D CB 0.114 40.963 40.800 0.081 0.000 1.120 15 D HN 0.656 nan 8.370 nan 0.000 0.481 16 H N 0.028 119.173 119.070 0.124 0.000 2.426 16 H HA -0.117 4.435 4.556 -0.006 0.000 0.298 16 H C 1.755 177.190 175.328 0.179 0.000 1.107 16 H CA 1.319 57.455 56.048 0.147 0.000 1.298 16 H CB 0.414 30.227 29.762 0.085 0.000 1.377 16 H HN 0.365 nan 8.280 nan 0.000 0.519 17 R N -0.278 120.296 120.500 0.124 0.000 2.115 17 R HA -0.085 4.251 4.340 -0.006 0.000 0.230 17 R C 2.469 178.792 176.300 0.037 0.000 1.111 17 R CA 1.086 57.207 56.100 0.036 0.000 0.976 17 R CB 0.095 30.422 30.300 0.044 0.000 0.870 17 R HN 0.153 nan 8.270 nan 0.000 0.445 18 V N 0.217 120.195 119.914 0.105 0.000 2.453 18 V HA -0.203 3.913 4.120 -0.006 0.000 0.247 18 V C 1.797 178.019 176.094 0.213 0.000 1.048 18 V CA 1.408 63.807 62.300 0.165 0.000 1.049 18 V CB -0.475 31.447 31.823 0.165 0.000 0.672 18 V HN 0.207 nan 8.190 nan 0.000 0.457 19 F N 0.080 120.052 119.950 0.037 0.000 2.134 19 F HA -0.201 4.322 4.527 -0.006 0.000 0.299 19 F C 2.310 178.079 175.800 -0.051 0.000 1.097 19 F CA 1.696 59.708 58.000 0.020 0.000 1.264 19 F CB -0.085 38.930 39.000 0.025 0.000 1.001 19 F HN 0.063 nan 8.300 nan 0.000 0.479 20 M N -0.053 119.499 119.600 -0.081 0.000 2.476 20 M HA -0.096 4.380 4.480 -0.006 0.000 0.262 20 M C 2.041 178.231 176.300 -0.184 0.000 1.079 20 M CA 1.092 56.285 55.300 -0.178 0.000 1.104 20 M CB -1.091 31.388 32.600 -0.202 0.000 1.409 20 M HN 0.182 nan 8.290 nan 0.000 0.467 21 K N -0.224 120.065 120.400 -0.185 0.000 2.044 21 K HA -0.109 4.207 4.320 -0.006 0.000 0.204 21 K C 0.596 176.886 176.600 -0.517 0.000 1.049 21 K CA 1.104 57.184 56.287 -0.346 0.000 0.945 21 K CB 0.122 32.380 32.500 -0.402 0.000 0.724 21 K HN 0.199 nan 8.250 nan 0.000 0.440 22 Y N 1.335 121.549 120.300 -0.143 0.000 2.627 22 Y HA 0.131 4.677 4.550 -0.007 0.000 0.339 22 Y C 0.005 175.786 175.900 -0.199 0.000 1.137 22 Y CA -0.273 57.738 58.100 -0.147 0.000 1.361 22 Y CB -0.494 37.891 38.460 -0.125 0.000 1.180 22 Y HN 0.215 nan 8.280 nan 0.000 0.512 23 N N 0.581 119.179 118.700 -0.170 0.000 2.727 23 N HA -0.297 4.439 4.740 -0.006 0.000 0.249 23 N C 0.216 175.567 175.510 -0.264 0.000 1.048 23 N CA 0.991 53.934 53.050 -0.178 0.000 0.714 23 N CB -1.180 37.243 38.487 -0.107 0.000 0.959 23 N HN 0.299 nan 8.380 nan 0.000 0.544 24 S N -2.156 113.223 115.700 -0.534 0.000 3.358 24 S HA -0.268 4.198 4.470 -0.006 0.000 0.309 24 S C -0.164 174.115 174.600 -0.535 0.000 1.247 24 S CA 1.113 58.727 58.200 -0.975 0.000 0.961 24 S CB -1.009 61.879 63.200 -0.520 0.000 1.074 24 S HN 0.764 nan 8.310 nan 0.000 0.625 25 D N 0.382 120.605 120.400 -0.294 0.000 2.347 25 D HA 0.497 5.133 4.640 -0.006 0.000 0.235 25 D C 0.890 177.142 176.300 -0.080 0.000 1.149 25 D CA -0.470 53.458 54.000 -0.120 0.000 0.850 25 D CB 0.569 41.335 40.800 -0.057 0.000 1.061 25 D HN 0.062 nan 8.370 nan 0.000 0.487 26 L N 3.640 124.862 121.223 -0.001 0.000 2.141 26 L HA -0.047 4.289 4.340 -0.006 0.000 0.209 26 L C 1.793 178.663 176.870 -0.001 0.000 1.094 26 L CA 1.064 55.937 54.840 0.054 0.000 0.763 26 L CB -0.670 41.461 42.059 0.120 0.000 0.908 26 L HN 0.388 nan 8.230 nan 0.000 0.437 27 N N -0.999 117.693 118.700 -0.013 0.000 2.104 27 N HA -0.173 4.563 4.740 -0.006 0.000 0.190 27 N C 1.649 177.127 175.510 -0.053 0.000 1.024 27 N CA 1.865 54.897 53.050 -0.030 0.000 0.853 27 N CB -0.495 37.978 38.487 -0.023 0.000 1.008 27 N HN 0.271 nan 8.380 nan 0.000 0.424 28 T N 0.829 115.345 114.554 -0.063 0.000 2.821 28 T HA 0.011 4.358 4.350 -0.006 0.000 0.267 28 T C 1.914 176.490 174.700 -0.207 0.000 1.046 28 T CA 0.762 62.802 62.100 -0.099 0.000 1.139 28 T CB -0.272 68.564 68.868 -0.052 0.000 0.871 28 T HN 0.193 nan 8.240 nan 0.000 0.454 29 I N 0.547 120.984 120.570 -0.222 0.000 2.315 29 I HA -0.117 4.049 4.170 -0.006 0.000 0.248 29 I C 2.831 178.856 176.117 -0.154 0.000 1.117 29 I CA 1.104 62.237 61.300 -0.278 0.000 1.404 29 I CB -0.335 37.575 38.000 -0.149 0.000 1.071 29 I HN 0.088 nan 8.210 nan 0.000 0.419 30 R N 0.546 120.993 120.500 -0.088 0.000 2.081 30 R HA -0.130 4.207 4.340 -0.006 0.000 0.235 30 R C 2.225 178.502 176.300 -0.038 0.000 1.131 30 R CA 1.958 58.027 56.100 -0.052 0.000 0.960 30 R CB -0.188 30.083 30.300 -0.047 0.000 0.856 30 R HN 0.269 nan 8.270 nan 0.000 0.436 31 T N 0.120 114.642 114.554 -0.054 0.000 2.995 31 T HA 0.020 4.366 4.350 -0.006 0.000 0.269 31 T C 1.639 176.333 174.700 -0.010 0.000 1.091 31 T CA 0.580 62.670 62.100 -0.017 0.000 1.128 31 T CB -0.019 68.830 68.868 -0.031 0.000 0.891 31 T HN 0.217 nan 8.240 nan 0.000 0.492 32 R N 0.487 120.938 120.500 -0.081 0.000 2.062 32 R HA 0.024 4.360 4.340 -0.006 0.000 0.229 32 R C 2.464 178.741 176.300 -0.039 0.000 1.128 32 R CA 0.918 56.963 56.100 -0.092 0.000 0.960 32 R CB -0.644 29.518 30.300 -0.230 0.000 0.855 32 R HN 0.263 nan 8.270 nan 0.000 0.432 33 V N 0.101 119.992 119.914 -0.039 0.000 2.427 33 V HA -0.234 3.882 4.120 -0.006 0.000 0.248 33 V C 2.172 178.287 176.094 0.035 0.000 1.051 33 V CA 2.011 64.307 62.300 -0.006 0.000 1.048 33 V CB -0.695 31.121 31.823 -0.013 0.000 0.666 33 V HN 0.367 nan 8.190 nan 0.000 0.456 34 H N 0.684 119.725 119.070 -0.049 0.000 2.387 34 H HA -0.131 4.421 4.556 -0.006 0.000 0.299 34 H C 2.277 177.566 175.328 -0.064 0.000 1.099 34 H CA 1.955 57.974 56.048 -0.049 0.000 1.315 34 H CB 0.134 29.866 29.762 -0.050 0.000 1.380 34 H HN 0.416 nan 8.280 nan 0.000 0.513 35 E N -0.070 120.083 120.200 -0.078 0.000 2.158 35 E HA -0.078 4.269 4.350 -0.006 0.000 0.191 35 E C 2.526 179.068 176.600 -0.096 0.000 0.982 35 E CA 0.774 57.073 56.400 -0.169 0.000 0.823 35 E CB 0.061 29.733 29.700 -0.047 0.000 0.766 35 E HN 0.574 nan 8.360 nan 0.000 0.468 36 I N 0.947 121.533 120.570 0.026 0.000 2.226 36 I HA -0.242 3.924 4.170 -0.006 0.000 0.245 36 I C 2.398 178.542 176.117 0.045 0.000 1.100 36 I CA 0.796 62.161 61.300 0.109 0.000 1.374 36 I CB -0.175 37.858 38.000 0.056 0.000 1.057 36 I HN -0.076 nan 8.210 nan 0.000 0.413 37 V N 1.026 120.915 119.914 -0.042 0.000 2.407 37 V HA -0.261 3.855 4.120 -0.006 0.000 0.248 37 V C 2.106 178.122 176.094 -0.131 0.000 1.055 37 V CA 1.803 64.063 62.300 -0.067 0.000 1.049 37 V CB -0.891 30.882 31.823 -0.084 0.000 0.662 37 V HN 0.447 nan 8.190 nan 0.000 0.455 38 N N 0.041 118.585 118.700 -0.260 0.000 2.149 38 N HA -0.142 4.594 4.740 -0.006 0.000 0.188 38 N C 1.590 176.890 175.510 -0.350 0.000 1.019 38 N CA 1.474 54.321 53.050 -0.340 0.000 0.857 38 N CB -0.466 37.719 38.487 -0.503 0.000 0.997 38 N HN 0.432 nan 8.380 nan 0.000 0.426 39 F N 1.095 120.888 119.950 -0.261 0.000 2.186 39 F HA 0.084 4.608 4.527 -0.004 0.000 0.299 39 F C 2.188 177.582 175.800 -0.677 0.000 1.090 39 F CA 0.295 58.006 58.000 -0.482 0.000 1.307 39 F CB -0.525 38.247 39.000 -0.380 0.000 1.019 39 F HN -0.019 nan 8.300 nan 0.000 0.489 40 I N -0.168 120.347 120.570 -0.093 0.000 2.179 40 I HA -0.340 3.826 4.170 -0.006 0.000 0.242 40 I C 2.235 178.447 176.117 0.158 0.000 1.088 40 I CA 1.222 62.581 61.300 0.099 0.000 1.357 40 I CB -0.561 37.561 38.000 0.204 0.000 1.051 40 I HN 0.118 nan 8.210 nan 0.000 0.409 41 N N 1.184 119.923 118.700 0.065 0.000 2.137 41 N HA -0.151 4.585 4.740 -0.006 0.000 0.190 41 N C 1.870 177.441 175.510 0.101 0.000 1.017 41 N CA 1.781 54.901 53.050 0.118 0.000 0.859 41 N CB -0.550 37.984 38.487 0.078 0.000 1.002 41 N HN 0.470 nan 8.380 nan 0.000 0.428 42 G N -0.196 108.569 108.800 -0.058 0.000 2.408 42 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.217 42 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.217 42 G C 1.156 176.108 174.900 0.085 0.000 1.150 42 G CA 0.196 45.271 45.100 -0.041 0.000 0.776 42 G HN 0.177 nan 8.290 nan 0.000 0.542 43 F N -0.269 119.760 119.950 0.132 0.000 2.259 43 F HA 0.171 4.695 4.527 -0.005 0.000 0.298 43 F C 1.980 177.854 175.800 0.124 0.000 1.088 43 F CA -0.298 57.736 58.000 0.056 0.000 1.358 43 F CB -0.810 38.121 39.000 -0.114 0.000 1.040 43 F HN 0.116 nan 8.300 nan 0.000 0.505 44 Y N 0.018 120.537 120.300 0.365 0.000 2.529 44 Y HA 0.060 4.607 4.550 -0.006 0.000 0.290 44 Y C 2.097 178.064 175.900 0.111 0.000 1.177 44 Y CA -0.128 58.088 58.100 0.193 0.000 1.305 44 Y CB -0.393 38.113 38.460 0.077 0.000 1.047 44 Y HN -0.123 nan 8.280 nan 0.000 0.522 45 R N -0.565 120.085 120.500 0.249 0.000 2.103 45 R HA -0.154 4.183 4.340 -0.006 0.000 0.242 45 R C 2.054 178.440 176.300 0.144 0.000 1.142 45 R CA 1.552 57.751 56.100 0.165 0.000 0.960 45 R CB -0.870 29.509 30.300 0.131 0.000 0.858 45 R HN 0.260 nan 8.270 nan 0.000 0.439 46 S N 1.027 116.825 115.700 0.162 0.000 2.399 46 S HA -0.071 4.395 4.470 -0.006 0.000 0.231 46 S C 1.596 176.267 174.600 0.118 0.000 1.022 46 S CA 0.881 59.163 58.200 0.136 0.000 0.983 46 S CB -0.009 63.286 63.200 0.158 0.000 0.803 46 S HN 0.095 nan 8.310 nan 0.000 0.480 47 L N 1.125 122.420 121.223 0.120 0.000 2.640 47 L HA 0.350 4.686 4.340 -0.006 0.000 0.230 47 L C 0.000 176.940 176.870 0.116 0.000 1.123 47 L CA 0.147 55.049 54.840 0.104 0.000 0.900 47 L CB -0.967 41.075 42.059 -0.029 0.000 1.146 47 L HN 0.085 nan 8.230 nan 0.000 0.484 48 N N 0.101 118.855 118.700 0.090 0.000 2.780 48 N HA -0.200 4.536 4.740 -0.006 0.000 0.248 48 N C -0.639 174.856 175.510 -0.025 0.000 1.102 48 N CA 0.680 53.753 53.050 0.039 0.000 0.697 48 N CB -1.404 37.102 38.487 0.031 0.000 1.028 48 N HN 0.262 nan 8.380 nan 0.000 0.554 49 I N 0.018 120.574 120.570 -0.024 0.000 2.465 49 I HA 0.268 4.435 4.170 -0.006 0.000 0.291 49 I C 0.123 176.226 176.117 -0.025 0.000 1.014 49 I CA -0.917 60.301 61.300 -0.138 0.000 1.093 49 I CB 1.659 39.417 38.000 -0.403 0.000 1.267 49 I HN 0.123 nan 8.210 nan 0.000 0.431 50 H N 5.663 124.671 119.070 -0.104 0.000 2.489 50 H HA 0.606 5.159 4.556 -0.006 0.000 0.343 50 H C -1.516 173.817 175.328 0.008 0.000 1.086 50 H CA -0.551 55.503 56.048 0.011 0.000 1.198 50 H CB 1.530 31.370 29.762 0.130 0.000 1.490 50 H HN 0.232 nan 8.280 nan 0.000 0.504 51 V N 4.719 124.333 119.914 -0.501 0.000 2.398 51 V HA 0.394 4.510 4.120 -0.006 0.000 0.286 51 V C -0.135 175.624 176.094 -0.558 0.000 1.026 51 V CA -0.602 61.458 62.300 -0.401 0.000 0.868 51 V CB 1.370 33.070 31.823 -0.204 0.000 0.982 51 V HN 0.883 nan 8.190 nan 0.000 0.443 52 S N 4.755 120.263 115.700 -0.320 0.000 2.472 52 S HA 0.546 5.012 4.470 -0.006 0.000 0.303 52 S C -0.348 174.218 174.600 -0.057 0.000 1.099 52 S CA -0.540 57.558 58.200 -0.171 0.000 1.077 52 S CB 1.563 64.732 63.200 -0.052 0.000 1.031 52 S HN 0.645 nan 8.310 nan 0.000 0.487 53 L N 3.599 124.814 121.223 -0.012 0.000 2.356 53 L HA 0.168 4.504 4.340 -0.006 0.000 0.282 53 L C 1.016 177.900 176.870 0.024 0.000 1.132 53 L CA 0.007 54.858 54.840 0.018 0.000 0.923 53 L CB 0.100 42.191 42.059 0.055 0.000 1.278 53 L HN 0.786 nan 8.230 nan 0.000 0.436 54 T N 1.901 116.467 114.554 0.020 0.000 2.777 54 T HA -0.072 4.274 4.350 -0.006 0.000 0.266 54 T C 0.161 174.864 174.700 0.005 0.000 1.040 54 T CA 1.012 63.124 62.100 0.020 0.000 1.141 54 T CB 0.007 68.899 68.868 0.039 0.000 0.868 54 T HN 0.574 nan 8.240 nan 0.000 0.444 55 D N -1.136 119.260 120.400 -0.008 0.000 2.663 55 D HA 0.447 5.084 4.640 -0.006 0.000 0.233 55 D C -2.199 174.089 176.300 -0.020 0.000 1.240 55 D CA -0.683 53.305 54.000 -0.019 0.000 0.774 55 D CB 1.378 42.153 40.800 -0.042 0.000 1.443 55 D HN -0.034 nan 8.370 nan 0.000 0.441 56 L N 2.219 123.433 121.223 -0.015 0.000 2.342 56 L HA 0.537 4.874 4.340 -0.006 0.000 0.276 56 L C -1.146 175.712 176.870 -0.020 0.000 0.997 56 L CA -0.290 54.541 54.840 -0.015 0.000 0.838 56 L CB 1.456 43.511 42.059 -0.007 0.000 1.224 56 L HN 0.282 nan 8.230 nan 0.000 0.416 57 E N 6.507 126.683 120.200 -0.040 0.000 2.115 57 E HA 0.390 4.736 4.350 -0.006 0.000 0.282 57 E C -0.861 175.667 176.600 -0.120 0.000 0.987 57 E CA -0.141 56.226 56.400 -0.055 0.000 0.797 57 E CB 1.810 31.478 29.700 -0.053 0.000 1.086 57 E HN 0.588 nan 8.360 nan 0.000 0.397 58 I N 2.679 123.217 120.570 -0.054 0.000 2.355 58 I HA 0.189 4.356 4.170 -0.006 0.000 0.288 58 I C -0.157 175.944 176.117 -0.025 0.000 0.999 58 I CA -0.851 60.428 61.300 -0.036 0.000 1.163 58 I CB 1.078 39.137 38.000 0.097 0.000 1.316 58 I HN 0.317 nan 8.210 nan 0.000 0.454 59 W N 6.085 127.366 121.300 -0.032 0.000 1.828 59 W HA 0.120 4.776 4.660 -0.006 0.000 0.470 59 W C 1.520 177.898 176.519 -0.235 0.000 0.786 59 W CA -0.745 56.545 57.345 -0.092 0.000 1.816 59 W CB -0.727 28.709 29.460 -0.040 0.000 1.798 59 W HN 0.641 nan 8.180 nan 0.000 0.252 60 S N -0.191 115.285 115.700 -0.372 0.000 2.383 60 S HA -0.238 4.229 4.470 -0.006 0.000 0.227 60 S C 1.629 175.910 174.600 -0.531 0.000 1.026 60 S CA 1.308 58.878 58.200 -1.050 0.000 0.981 60 S CB -0.032 62.667 63.200 -0.836 0.000 0.818 60 S HN 0.593 nan 8.310 nan 0.000 0.472 61 N N 1.913 120.442 118.700 -0.286 0.000 2.240 61 N HA -0.030 4.706 4.740 -0.006 0.000 0.187 61 N C 0.129 175.389 175.510 -0.416 0.000 1.042 61 N CA 1.026 53.936 53.050 -0.234 0.000 0.861 61 N CB 0.383 38.777 38.487 -0.156 0.000 1.026 61 N HN 0.744 nan 8.380 nan 0.000 0.441 62 E N -0.199 119.794 120.200 -0.345 0.000 2.413 62 E HA 0.278 4.624 4.350 -0.006 0.000 0.277 62 E C -1.751 174.695 176.600 -0.257 0.000 0.958 62 E CA -0.907 55.265 56.400 -0.380 0.000 0.779 62 E CB 1.075 30.614 29.700 -0.268 0.000 1.278 62 E HN -0.060 nan 8.360 nan 0.000 0.456 63 D N 1.336 121.626 120.400 -0.183 0.000 2.382 63 D HA 0.029 4.665 4.640 -0.006 0.000 0.245 63 D C 0.591 176.724 176.300 -0.279 0.000 1.120 63 D CA -0.012 53.904 54.000 -0.139 0.000 0.890 63 D CB 1.128 41.916 40.800 -0.020 0.000 1.201 63 D HN 0.375 nan 8.370 nan 0.000 0.433 64 Q N 0.827 120.347 119.800 -0.467 0.000 2.402 64 Q HA 0.142 4.478 4.340 -0.006 0.000 0.206 64 Q C 0.745 176.600 176.000 -0.243 0.000 0.919 64 Q CA 0.381 55.940 55.803 -0.407 0.000 0.923 64 Q CB 0.485 28.858 28.738 -0.608 0.000 1.048 64 Q HN 0.586 nan 8.270 nan 0.000 0.515 65 I N -3.075 117.394 120.570 -0.168 0.000 3.002 65 I HA 0.472 4.638 4.170 -0.006 0.000 0.310 65 I C -0.304 175.807 176.117 -0.010 0.000 1.087 65 I CA -1.475 59.795 61.300 -0.049 0.000 1.017 65 I CB 1.497 39.511 38.000 0.023 0.000 1.226 65 I HN -0.345 nan 8.210 nan 0.000 0.443 66 N N 3.470 122.179 118.700 0.014 0.000 2.402 66 N HA 0.277 5.014 4.740 -0.006 0.000 0.252 66 N C -0.772 174.755 175.510 0.029 0.000 1.118 66 N CA -0.335 52.725 53.050 0.017 0.000 0.945 66 N CB 0.325 38.823 38.487 0.019 0.000 1.147 66 N HN 0.512 nan 8.380 nan 0.000 0.495 67 I N 3.284 123.870 120.570 0.027 0.000 2.421 67 I HA 0.092 4.259 4.170 -0.006 0.000 0.291 67 I C 0.399 176.530 176.117 0.024 0.000 1.089 67 I CA 0.074 61.390 61.300 0.027 0.000 1.354 67 I CB 0.019 38.038 38.000 0.031 0.000 1.413 67 I HN 0.487 nan 8.210 nan 0.000 0.513 68 Q N 3.263 123.077 119.800 0.023 0.000 2.351 68 Q HA 0.383 4.719 4.340 -0.006 0.000 0.273 68 Q C 0.984 176.993 176.000 0.016 0.000 1.077 68 Q CA -0.645 55.170 55.803 0.020 0.000 0.843 68 Q CB 2.210 30.961 28.738 0.022 0.000 1.367 68 Q HN 0.486 nan 8.270 nan 0.000 0.449 69 S N 0.605 116.313 115.700 0.013 0.000 2.382 69 S HA -0.092 4.374 4.470 -0.006 0.000 0.228 69 S C 0.655 175.261 174.600 0.010 0.000 1.027 69 S CA 0.964 59.170 58.200 0.010 0.000 0.991 69 S CB -0.129 63.076 63.200 0.008 0.000 0.823 69 S HN 0.698 nan 8.310 nan 0.000 0.469 70 A N 2.154 124.981 122.820 0.013 0.000 2.473 70 A HA 0.297 4.613 4.320 -0.006 0.000 0.282 70 A C 1.471 179.065 177.584 0.017 0.000 1.163 70 A CA 0.272 52.317 52.037 0.014 0.000 0.827 70 A CB -0.085 18.924 19.000 0.015 0.000 1.098 70 A HN 0.468 nan 8.150 nan 0.000 0.515 71 S N 2.739 118.447 115.700 0.014 0.000 2.374 71 S HA -0.206 4.261 4.470 -0.006 0.000 0.227 71 S C 1.857 176.473 174.600 0.026 0.000 1.037 71 S CA 1.945 60.156 58.200 0.017 0.000 1.024 71 S CB -0.597 62.611 63.200 0.013 0.000 0.861 71 S HN 0.682 nan 8.310 nan 0.000 0.456 72 S N 2.243 117.957 115.700 0.024 0.000 2.382 72 S HA -0.082 4.384 4.470 -0.006 0.000 0.228 72 S C 1.532 176.155 174.600 0.039 0.000 1.027 72 S CA 1.296 59.514 58.200 0.029 0.000 0.991 72 S CB -0.606 62.606 63.200 0.020 0.000 0.823 72 S HN 0.552 nan 8.310 nan 0.000 0.469 73 D N 1.399 121.820 120.400 0.035 0.000 2.117 73 D HA -0.044 4.592 4.640 -0.006 0.000 0.198 73 D C 2.024 178.358 176.300 0.057 0.000 0.982 73 D CA 1.299 55.323 54.000 0.040 0.000 0.828 73 D CB -0.692 40.127 40.800 0.032 0.000 0.967 73 D HN 0.350 nan 8.370 nan 0.000 0.464 74 T N 1.465 116.053 114.554 0.056 0.000 2.904 74 T HA -0.040 4.306 4.350 -0.006 0.000 0.267 74 T C 1.857 176.630 174.700 0.122 0.000 1.059 74 T CA 0.099 62.242 62.100 0.072 0.000 1.137 74 T CB -0.005 68.886 68.868 0.038 0.000 0.879 74 T HN 0.079 nan 8.240 nan 0.000 0.467 75 L N 1.893 123.181 121.223 0.109 0.000 2.005 75 L HA -0.064 4.273 4.340 -0.006 0.000 0.207 75 L C 1.842 178.814 176.870 0.171 0.000 1.072 75 L CA 1.846 56.778 54.840 0.153 0.000 0.744 75 L CB -0.897 41.221 42.059 0.098 0.000 0.895 75 L HN 0.189 nan 8.230 nan 0.000 0.433 76 N N 0.495 119.262 118.700 0.111 0.000 2.309 76 N HA -0.099 4.638 4.740 -0.006 0.000 0.182 76 N C 1.748 177.317 175.510 0.098 0.000 1.018 76 N CA 1.296 54.399 53.050 0.088 0.000 0.876 76 N CB -0.129 38.393 38.487 0.059 0.000 0.972 76 N HN 0.426 nan 8.380 nan 0.000 0.434 77 A N 0.166 123.060 122.820 0.123 0.000 1.930 77 A HA -0.020 4.296 4.320 -0.006 0.000 0.215 77 A C 1.950 179.647 177.584 0.189 0.000 1.176 77 A CA 0.468 52.582 52.037 0.128 0.000 0.632 77 A CB -0.683 18.383 19.000 0.111 0.000 0.819 77 A HN 0.239 nan 8.150 nan 0.000 0.445 78 F N 1.138 121.132 119.950 0.074 0.000 2.325 78 F HA 0.080 4.603 4.527 -0.006 0.000 0.299 78 F C 2.349 178.231 175.800 0.137 0.000 1.090 78 F CA 0.612 58.675 58.000 0.105 0.000 1.392 78 F CB -0.362 38.686 39.000 0.080 0.000 1.053 78 F HN 0.236 nan 8.300 nan 0.000 0.521 79 A N 0.904 123.731 122.820 0.012 0.000 1.902 79 A HA -0.225 4.092 4.320 -0.006 0.000 0.217 79 A C 2.121 179.661 177.584 -0.074 0.000 1.181 79 A CA 1.793 53.790 52.037 -0.068 0.000 0.623 79 A CB -0.984 18.029 19.000 0.022 0.000 0.818 79 A HN 0.640 nan 8.150 nan 0.000 0.443 80 E N -2.237 117.959 120.200 -0.006 0.000 2.285 80 E HA -0.181 4.165 4.350 -0.006 0.000 0.194 80 E C 1.777 178.376 176.600 -0.001 0.000 0.997 80 E CA 0.841 57.240 56.400 -0.001 0.000 0.845 80 E CB -0.379 29.336 29.700 0.025 0.000 0.782 80 E HN 0.795 nan 8.360 nan 0.000 0.491 81 W N 2.254 123.505 121.300 -0.082 0.000 2.443 81 W HA 0.048 4.704 4.660 -0.006 0.000 0.296 81 W C 2.412 178.863 176.519 -0.114 0.000 1.202 81 W CA 1.093 58.397 57.345 -0.068 0.000 1.312 81 W CB 0.086 29.535 29.460 -0.018 0.000 1.120 81 W HN -0.144 nan 8.180 nan 0.000 0.536 82 R N 1.051 121.419 120.500 -0.219 0.000 2.105 82 R HA -0.204 4.132 4.340 -0.006 0.000 0.239 82 R C 1.953 178.166 176.300 -0.146 0.000 1.135 82 R CA 2.088 58.047 56.100 -0.235 0.000 0.967 82 R CB -0.673 29.409 30.300 -0.365 0.000 0.861 82 R HN 0.396 nan 8.270 nan 0.000 0.442 83 E N -0.747 119.375 120.200 -0.130 0.000 2.076 83 E HA -0.107 4.239 4.350 -0.006 0.000 0.190 83 E C 1.524 178.072 176.600 -0.088 0.000 0.979 83 E CA 1.664 58.012 56.400 -0.088 0.000 0.807 83 E CB 0.162 29.824 29.700 -0.064 0.000 0.761 83 E HN 0.519 nan 8.360 nan 0.000 0.454 84 T N -1.854 112.631 114.554 -0.115 0.000 3.031 84 T HA -0.018 4.328 4.350 -0.006 0.000 0.254 84 T C 1.511 176.125 174.700 -0.142 0.000 1.060 84 T CA 0.599 62.637 62.100 -0.104 0.000 1.135 84 T CB 0.216 69.036 68.868 -0.079 0.000 0.896 84 T HN -0.020 nan 8.240 nan 0.000 0.472 85 D N 0.709 120.950 120.400 -0.265 0.000 2.634 85 D HA 0.108 4.744 4.640 -0.006 0.000 0.262 85 D C 2.007 178.187 176.300 -0.199 0.000 1.354 85 D CA 0.265 54.084 54.000 -0.303 0.000 1.028 85 D CB -0.099 40.294 40.800 -0.678 0.000 1.061 85 D HN 0.175 nan 8.370 nan 0.000 0.387 86 L N 1.202 122.285 121.223 -0.234 0.000 2.013 86 L HA -0.153 4.183 4.340 -0.006 0.000 0.212 86 L C 2.479 179.369 176.870 0.034 0.000 1.073 86 L CA 1.428 56.224 54.840 -0.074 0.000 0.753 86 L CB -0.859 41.171 42.059 -0.048 0.000 0.890 86 L HN 0.161 nan 8.230 nan 0.000 0.432 87 L N -0.127 121.150 121.223 0.089 0.000 2.127 87 L HA -0.195 4.141 4.340 -0.006 0.000 0.211 87 L C 1.799 178.701 176.870 0.053 0.000 1.089 87 L CA 1.611 56.529 54.840 0.129 0.000 0.757 87 L CB -0.809 41.264 42.059 0.023 0.000 0.899 87 L HN 0.393 nan 8.230 nan 0.000 0.434 88 N N -0.782 117.921 118.700 0.004 0.000 2.449 88 N HA 0.026 4.762 4.740 -0.006 0.000 0.191 88 N C 1.342 176.852 175.510 -0.001 0.000 1.161 88 N CA 0.403 53.450 53.050 -0.005 0.000 0.863 88 N CB 0.124 38.596 38.487 -0.025 0.000 0.980 88 N HN 0.447 nan 8.380 nan 0.000 0.458 89 R N -0.804 119.700 120.500 0.007 0.000 2.320 89 R HA 0.212 4.548 4.340 -0.006 0.000 0.193 89 R C -0.111 176.197 176.300 0.014 0.000 0.885 89 R CA 0.069 56.171 56.100 0.003 0.000 1.085 89 R CB 0.518 30.814 30.300 -0.007 0.000 1.253 89 R HN -0.166 nan 8.270 nan 0.000 0.636 90 K N 1.167 121.584 120.400 0.028 0.000 2.502 90 K HA 0.241 4.558 4.320 -0.006 0.000 0.254 90 K C -1.209 175.492 176.600 0.169 0.000 0.947 90 K CA -0.249 56.061 56.287 0.039 0.000 0.834 90 K CB 2.047 34.513 32.500 -0.058 0.000 1.112 90 K HN -0.128 nan 8.250 nan 0.000 0.427 91 S N 5.220 120.997 115.700 0.130 0.000 2.430 91 S HA 0.227 4.693 4.470 -0.006 0.000 0.282 91 S C -0.644 174.077 174.600 0.201 0.000 1.186 91 S CA -0.310 57.973 58.200 0.137 0.000 1.060 91 S CB -0.338 62.899 63.200 0.062 0.000 0.966 91 S HN 0.714 nan 8.310 nan 0.000 0.501 92 H N 2.349 121.422 119.070 0.005 0.000 2.990 92 H HA 0.494 5.046 4.556 -0.006 0.000 0.343 92 H C -0.664 174.671 175.328 0.013 0.000 1.270 92 H CA -0.926 55.128 56.048 0.011 0.000 1.118 92 H CB 0.394 30.165 29.762 0.014 0.000 1.861 92 H HN 0.416 nan 8.280 nan 0.000 0.544 93 D N -0.279 120.092 120.400 -0.049 0.000 2.369 93 D HA -0.005 4.631 4.640 -0.006 0.000 0.231 93 D C 0.201 176.441 176.300 -0.100 0.000 0.967 93 D CA 0.691 54.638 54.000 -0.089 0.000 0.905 93 D CB 0.772 41.571 40.800 -0.002 0.000 1.044 93 D HN 0.476 nan 8.370 nan 0.000 0.487 94 N N -0.141 118.573 118.700 0.024 0.000 2.242 94 N HA 0.479 5.215 4.740 -0.006 0.000 0.292 94 N C -1.905 173.756 175.510 0.252 0.000 1.125 94 N CA -0.355 52.744 53.050 0.081 0.000 0.783 94 N CB 2.666 41.182 38.487 0.048 0.000 1.558 94 N HN -0.089 nan 8.380 nan 0.000 0.472 95 A N 2.466 125.442 122.820 0.261 0.000 2.353 95 A HA 0.460 4.776 4.320 -0.006 0.000 0.299 95 A C -1.086 176.715 177.584 0.361 0.000 1.089 95 A CA -0.617 51.618 52.037 0.330 0.000 0.736 95 A CB 1.227 20.458 19.000 0.385 0.000 1.195 95 A HN 0.540 nan 8.150 nan 0.000 0.447 96 Q N 1.471 121.422 119.800 0.251 0.000 2.307 96 Q HA 0.388 4.725 4.340 -0.006 0.000 0.262 96 Q C -1.167 174.845 176.000 0.021 0.000 0.961 96 Q CA -0.683 55.213 55.803 0.155 0.000 0.882 96 Q CB 2.235 31.030 28.738 0.095 0.000 1.264 96 Q HN 0.712 nan 8.270 nan 0.000 0.446 97 L N 4.087 125.167 121.223 -0.238 0.000 2.276 97 L HA 0.343 4.679 4.340 -0.006 0.000 0.286 97 L C -1.136 175.590 176.870 -0.240 0.000 1.061 97 L CA -0.547 54.002 54.840 -0.486 0.000 0.807 97 L CB 0.684 42.026 42.059 -1.195 0.000 1.177 97 L HN 0.471 nan 8.230 nan 0.000 0.429 98 L N 5.518 126.647 121.223 -0.157 0.000 2.264 98 L HA 0.518 4.854 4.340 -0.006 0.000 0.287 98 L C -0.066 176.763 176.870 -0.068 0.000 1.039 98 L CA 0.484 55.276 54.840 -0.079 0.000 0.829 98 L CB 0.842 42.874 42.059 -0.046 0.000 1.211 98 L HN 0.812 nan 8.230 nan 0.000 0.427 99 T N 3.061 117.584 114.554 -0.053 0.000 2.918 99 T HA 0.713 5.060 4.350 -0.006 0.000 0.286 99 T C 0.560 175.267 174.700 0.012 0.000 1.026 99 T CA 0.032 62.116 62.100 -0.026 0.000 1.031 99 T CB 1.620 70.462 68.868 -0.044 0.000 1.046 99 T HN 0.705 nan 8.240 nan 0.000 0.479 100 A N 3.997 126.832 122.820 0.024 0.000 2.470 100 A HA 0.425 4.741 4.320 -0.006 0.000 0.251 100 A C 0.635 178.228 177.584 0.017 0.000 1.245 100 A CA -0.384 51.668 52.037 0.026 0.000 0.932 100 A CB -0.307 18.709 19.000 0.025 0.000 1.037 100 A HN 0.786 nan 8.150 nan 0.000 0.522 101 I N 0.369 120.949 120.570 0.016 0.000 2.519 101 I HA 0.220 4.386 4.170 -0.006 0.000 0.287 101 I C 0.082 176.207 176.117 0.012 0.000 1.047 101 I CA -0.508 60.800 61.300 0.013 0.000 1.381 101 I CB 1.149 39.157 38.000 0.014 0.000 1.417 101 I HN 0.212 nan 8.210 nan 0.000 0.540 102 E N 6.728 126.933 120.200 0.009 0.000 2.104 102 E HA 0.171 4.517 4.350 -0.006 0.000 0.278 102 E C -1.000 175.602 176.600 0.003 0.000 1.127 102 E CA -0.490 55.914 56.400 0.006 0.000 0.897 102 E CB 0.312 30.013 29.700 0.002 0.000 1.043 102 E HN 0.325 nan 8.360 nan 0.000 0.410 103 L N 4.461 125.686 121.223 0.002 0.000 2.467 103 L HA 0.028 4.364 4.340 -0.006 0.000 0.270 103 L C 1.434 178.301 176.870 -0.004 0.000 1.205 103 L CA 0.292 55.132 54.840 0.000 0.000 0.828 103 L CB 0.198 42.257 42.059 -0.000 0.000 1.101 103 L HN 0.776 nan 8.230 nan 0.000 0.479 104 D N 1.733 122.132 120.400 -0.001 0.000 2.708 104 D HA -0.304 4.332 4.640 -0.006 0.000 0.217 104 D C 0.902 177.198 176.300 -0.007 0.000 1.094 104 D CA 1.559 55.558 54.000 -0.002 0.000 0.941 104 D CB -0.387 40.414 40.800 0.002 0.000 1.220 104 D HN 0.662 nan 8.370 nan 0.000 0.495 105 E N 0.813 121.008 120.200 -0.008 0.000 2.330 105 E HA -0.059 4.287 4.350 -0.006 0.000 0.210 105 E C -0.494 176.092 176.600 -0.022 0.000 1.256 105 E CA -0.000 56.393 56.400 -0.012 0.000 1.346 105 E CB -0.318 29.378 29.700 -0.008 0.000 1.308 105 E HN 0.165 nan 8.360 nan 0.000 0.441 106 E N 0.141 120.327 120.200 -0.024 0.000 2.340 106 E HA -0.130 4.216 4.350 -0.006 0.000 0.240 106 E C -0.914 175.654 176.600 -0.053 0.000 1.154 106 E CA 0.675 57.052 56.400 -0.038 0.000 0.717 106 E CB -1.989 27.686 29.700 -0.042 0.000 1.250 106 E HN 0.218 nan 8.360 nan 0.000 0.386 107 T N 0.654 115.185 114.554 -0.039 0.000 2.817 107 T HA 0.401 4.747 4.350 -0.006 0.000 0.293 107 T C 1.483 176.155 174.700 -0.048 0.000 0.964 107 T CA -0.451 61.625 62.100 -0.040 0.000 1.085 107 T CB 0.858 69.717 68.868 -0.015 0.000 0.921 107 T HN 0.041 nan 8.240 nan 0.000 0.502 108 L N 2.106 123.282 121.223 -0.077 0.000 2.731 108 L HA 0.492 4.828 4.340 -0.006 0.000 0.240 108 L C 1.196 178.069 176.870 0.004 0.000 1.120 108 L CA 0.185 54.983 54.840 -0.069 0.000 0.913 108 L CB 0.233 42.128 42.059 -0.274 0.000 1.213 108 L HN 0.853 nan 8.230 nan 0.000 0.515 109 G N -0.387 108.412 108.800 -0.001 0.000 2.667 109 G HA2 0.585 4.541 3.960 -0.006 0.000 0.294 109 G HA3 0.585 4.541 3.960 -0.006 0.000 0.294 109 G C -2.432 172.507 174.900 0.064 0.000 1.467 109 G CA -0.386 44.742 45.100 0.046 0.000 0.852 109 G HN -0.190 nan 8.290 nan 0.000 0.521 110 L N 0.496 121.767 121.223 0.080 0.000 2.611 110 L HA 0.875 5.211 4.340 -0.006 0.000 0.260 110 L C -0.644 176.267 176.870 0.069 0.000 0.924 110 L CA 0.044 54.919 54.840 0.057 0.000 0.901 110 L CB 1.882 43.959 42.059 0.030 0.000 1.369 110 L HN 1.750 nan 8.230 nan 0.000 0.415 111 A N 4.375 127.214 122.820 0.032 0.000 2.594 111 A HA 0.886 5.202 4.320 -0.006 0.000 0.296 111 A C -3.069 174.491 177.584 -0.040 0.000 1.061 111 A CA -1.091 50.973 52.037 0.045 0.000 0.689 111 A CB 1.407 20.481 19.000 0.122 0.000 1.280 111 A HN 0.433 nan 8.150 nan 0.000 0.406 112 P HA 0.418 nan 4.420 nan 0.000 0.271 112 P C -0.708 176.557 177.300 -0.058 0.000 1.218 112 P CA -0.266 62.811 63.100 -0.040 0.000 0.780 112 P CB 0.518 32.217 31.700 -0.003 0.000 0.901 113 L N 2.299 123.478 121.223 -0.073 0.000 2.292 113 L HA 0.511 4.847 4.340 -0.006 0.000 0.284 113 L C 1.009 177.839 176.870 -0.066 0.000 1.065 113 L CA 0.471 55.267 54.840 -0.073 0.000 0.806 113 L CB -0.225 41.789 42.059 -0.075 0.000 1.175 113 L HN 0.690 nan 8.230 nan 0.000 0.431 114 G N 2.554 111.255 108.800 -0.165 0.000 2.366 114 G HA2 -0.305 3.652 3.960 -0.006 0.000 0.299 114 G HA3 -0.305 3.652 3.960 -0.006 0.000 0.299 114 G C 0.514 175.321 174.900 -0.155 0.000 1.020 114 G CA 0.725 45.698 45.100 -0.213 0.000 1.026 114 G HN 1.103 nan 8.290 nan 0.000 0.512 115 T N -3.528 110.929 114.554 -0.162 0.000 3.145 115 T HA 0.530 4.876 4.350 -0.006 0.000 0.281 115 T C 0.887 175.577 174.700 -0.016 0.000 1.003 115 T CA 0.391 62.462 62.100 -0.049 0.000 0.901 115 T CB 0.319 69.176 68.868 -0.018 0.000 1.112 115 T HN 0.534 nan 8.240 nan 0.000 0.535 116 M N 2.065 121.648 119.600 -0.029 0.000 2.327 116 M HA 0.326 4.803 4.480 -0.006 0.000 0.353 116 M C 0.511 176.881 176.300 0.117 0.000 1.539 116 M CA 0.148 55.474 55.300 0.043 0.000 1.039 116 M CB -1.202 31.413 32.600 0.025 0.000 1.967 116 M HN 0.526 nan 8.290 nan 0.000 0.459 117 c N 1.449 120.074 118.600 0.042 0.000 5.724 117 c HA -0.159 4.407 4.570 -0.006 0.000 0.211 117 c C 0.439 174.531 174.090 0.004 0.000 1.181 117 c CA 0.267 56.609 56.329 0.021 0.000 1.117 117 c CB -2.607 39.933 42.510 0.051 0.000 2.131 117 c HN 0.944 nan 8.230 nan 0.000 0.648 118 D N 2.200 122.607 120.400 0.012 0.000 2.424 118 D HA 0.124 4.760 4.640 -0.006 0.000 0.244 118 D C -0.759 175.524 176.300 -0.028 0.000 1.134 118 D CA -0.445 53.560 54.000 0.009 0.000 0.881 118 D CB 1.417 42.230 40.800 0.022 0.000 1.191 118 D HN 0.292 nan 8.370 nan 0.000 0.445 119 P HA -0.093 nan 4.420 nan 0.000 0.223 119 P C 0.929 178.193 177.300 -0.060 0.000 1.151 119 P CA 1.020 64.086 63.100 -0.058 0.000 0.787 119 P CB 0.534 32.210 31.700 -0.040 0.000 0.788 120 K N -0.893 119.485 120.400 -0.037 0.000 2.306 120 K HA 0.096 4.412 4.320 -0.006 0.000 0.200 120 K C 1.430 178.016 176.600 -0.024 0.000 1.083 120 K CA 0.033 56.299 56.287 -0.036 0.000 0.959 120 K CB 0.069 32.558 32.500 -0.018 0.000 0.994 120 K HN -0.091 nan 8.250 nan 0.000 0.492 121 L N 1.472 122.693 121.223 -0.004 0.000 2.628 121 L HA 0.214 4.550 4.340 -0.006 0.000 0.229 121 L C 0.772 177.650 176.870 0.014 0.000 1.137 121 L CA 0.686 55.534 54.840 0.013 0.000 0.909 121 L CB 0.493 42.565 42.059 0.021 0.000 1.137 121 L HN -0.030 nan 8.230 nan 0.000 0.470 122 S N 0.976 116.676 115.700 -0.000 0.000 3.983 122 S HA 0.400 4.866 4.470 -0.006 0.000 0.194 122 S C 0.214 174.839 174.600 0.043 0.000 1.464 122 S CA -0.400 57.802 58.200 0.002 0.000 1.021 122 S CB -1.097 62.086 63.200 -0.028 0.000 1.424 122 S HN 0.279 nan 8.310 nan 0.000 0.473 123 I N -1.576 119.044 120.570 0.084 0.000 3.322 123 I HA 1.049 5.215 4.170 -0.006 0.000 0.313 123 I C 0.109 176.342 176.117 0.193 0.000 1.129 123 I CA -1.360 60.053 61.300 0.189 0.000 0.963 123 I CB 1.899 40.045 38.000 0.243 0.000 1.273 123 I HN 0.227 nan 8.210 nan 0.000 0.473 124 G N 1.160 110.115 108.800 0.258 0.000 2.632 124 G HA2 0.648 4.605 3.960 -0.006 0.000 0.292 124 G HA3 0.648 4.605 3.960 -0.006 0.000 0.292 124 G C -1.807 173.153 174.900 0.101 0.000 1.465 124 G CA -0.712 44.487 45.100 0.165 0.000 0.824 124 G HN 0.625 nan 8.290 nan 0.000 0.509 125 I N 0.485 121.089 120.570 0.056 0.000 2.465 125 I HA 0.568 4.735 4.170 -0.006 0.000 0.291 125 I C -0.630 175.498 176.117 0.018 0.000 1.014 125 I CA -1.164 60.125 61.300 -0.018 0.000 1.093 125 I CB 2.281 40.274 38.000 -0.012 0.000 1.267 125 I HN 0.169 nan 8.210 nan 0.000 0.431 126 V N 5.668 125.578 119.914 -0.006 0.000 2.525 126 V HA 0.302 4.418 4.120 -0.006 0.000 0.299 126 V C -0.371 175.739 176.094 0.027 0.000 1.034 126 V CA -0.625 61.695 62.300 0.032 0.000 0.863 126 V CB 1.827 33.668 31.823 0.030 0.000 0.999 126 V HN 0.718 nan 8.190 nan 0.000 0.423 127 Q N 2.206 122.055 119.800 0.082 0.000 2.243 127 Q HA 0.263 4.599 4.340 -0.006 0.000 0.252 127 Q C -0.670 175.384 176.000 0.091 0.000 0.909 127 Q CA -0.609 55.247 55.803 0.087 0.000 0.922 127 Q CB 1.422 30.221 28.738 0.101 0.000 1.215 127 Q HN 0.792 nan 8.270 nan 0.000 0.427 128 D N 2.274 122.699 120.400 0.041 0.000 2.455 128 D HA 0.001 4.637 4.640 -0.006 0.000 0.234 128 D C 0.457 176.766 176.300 0.015 0.000 1.224 128 D CA 0.236 54.235 54.000 -0.002 0.000 0.999 128 D CB -0.018 40.820 40.800 0.063 0.000 1.072 128 D HN 0.618 nan 8.370 nan 0.000 0.514 129 H N 0.062 119.137 119.070 0.008 0.000 2.750 129 H HA 0.342 4.896 4.556 -0.005 0.000 0.263 129 H C -0.045 175.280 175.328 -0.004 0.000 0.964 129 H CA -0.512 55.533 56.048 -0.005 0.000 1.205 129 H CB 0.387 30.137 29.762 -0.020 0.000 1.454 129 H HN 0.084 nan 8.280 nan 0.000 0.503 130 S N 1.095 116.627 115.700 -0.280 0.000 2.538 130 S HA 0.309 4.775 4.470 -0.006 0.000 0.288 130 S C -2.225 172.327 174.600 -0.080 0.000 1.108 130 S CA -1.656 56.487 58.200 -0.095 0.000 0.971 130 S CB 1.659 64.805 63.200 -0.090 0.000 1.041 130 S HN 0.185 nan 8.310 nan 0.000 0.483 131 P HA 0.224 nan 4.420 nan 0.000 0.249 131 P C -0.224 177.081 177.300 0.008 0.000 1.229 131 P CA 0.217 63.329 63.100 0.020 0.000 0.788 131 P CB -0.082 31.637 31.700 0.031 0.000 1.072 132 I N 1.150 121.708 120.570 -0.019 0.000 2.297 132 I HA 0.164 4.330 4.170 -0.006 0.000 0.291 132 I C 1.295 177.376 176.117 -0.060 0.000 1.033 132 I CA -0.633 60.652 61.300 -0.025 0.000 1.253 132 I CB 0.727 38.710 38.000 -0.029 0.000 1.396 132 I HN -0.264 nan 8.210 nan 0.000 0.476 133 N N 4.132 122.825 118.700 -0.012 0.000 2.272 133 N HA -0.181 4.556 4.740 -0.006 0.000 0.185 133 N C 1.626 177.047 175.510 -0.149 0.000 1.014 133 N CA 1.086 54.149 53.050 0.022 0.000 0.870 133 N CB -0.078 38.540 38.487 0.218 0.000 0.975 133 N HN 0.585 nan 8.380 nan 0.000 0.433 134 L N 0.964 121.931 121.223 -0.427 0.000 2.005 134 L HA -0.046 4.291 4.340 -0.006 0.000 0.207 134 L C 2.027 178.667 176.870 -0.384 0.000 1.072 134 L CA 1.274 55.641 54.840 -0.790 0.000 0.744 134 L CB -0.403 41.271 42.059 -0.641 0.000 0.895 134 L HN 0.069 nan 8.230 nan 0.000 0.433 135 L N -1.364 119.717 121.223 -0.236 0.000 2.131 135 L HA -0.210 4.127 4.340 -0.006 0.000 0.210 135 L C 2.521 179.306 176.870 -0.141 0.000 1.092 135 L CA 0.866 55.601 54.840 -0.174 0.000 0.759 135 L CB -0.693 41.350 42.059 -0.027 0.000 0.903 135 L HN 0.368 nan 8.230 nan 0.000 0.435 136 M N -0.125 119.375 119.600 -0.167 0.000 2.296 136 M HA -0.053 4.423 4.480 -0.006 0.000 0.265 136 M C 2.275 178.548 176.300 -0.046 0.000 1.064 136 M CA 1.467 56.675 55.300 -0.153 0.000 1.109 136 M CB -1.438 31.070 32.600 -0.153 0.000 1.396 136 M HN 0.273 nan 8.290 nan 0.000 0.430 137 G N -0.223 108.557 108.800 -0.033 0.000 2.408 137 G HA2 -0.040 3.916 3.960 -0.006 0.000 0.215 137 G HA3 -0.040 3.916 3.960 -0.006 0.000 0.215 137 G C 1.577 176.576 174.900 0.164 0.000 1.156 137 G CA 0.970 46.123 45.100 0.088 0.000 0.793 137 G HN 0.432 nan 8.290 nan 0.000 0.535 138 V N -0.705 119.214 119.914 0.008 0.000 2.453 138 V HA -0.091 4.025 4.120 -0.006 0.000 0.247 138 V C 2.548 178.596 176.094 -0.076 0.000 1.048 138 V CA 2.709 64.893 62.300 -0.194 0.000 1.049 138 V CB -1.150 30.226 31.823 -0.746 0.000 0.672 138 V HN 0.225 nan 8.190 nan 0.000 0.457 139 T N 0.503 115.041 114.554 -0.027 0.000 2.746 139 T HA -0.171 4.175 4.350 -0.006 0.000 0.267 139 T C 1.845 176.612 174.700 0.113 0.000 1.039 139 T CA 2.545 64.672 62.100 0.045 0.000 1.142 139 T CB -0.350 68.609 68.868 0.150 0.000 0.866 139 T HN 0.527 nan 8.240 nan 0.000 0.444 140 M N 0.528 120.196 119.600 0.113 0.000 2.254 140 M HA 0.095 4.571 4.480 -0.006 0.000 0.265 140 M C 2.317 178.743 176.300 0.211 0.000 1.066 140 M CA 1.027 56.413 55.300 0.144 0.000 1.123 140 M CB -0.136 32.532 32.600 0.113 0.000 1.388 140 M HN 0.292 nan 8.290 nan 0.000 0.425 141 A N -1.219 121.745 122.820 0.241 0.000 1.968 141 A HA -0.199 4.118 4.320 -0.006 0.000 0.217 141 A C 1.736 179.507 177.584 0.312 0.000 1.169 141 A CA 1.754 53.998 52.037 0.346 0.000 0.638 141 A CB -0.985 18.225 19.000 0.350 0.000 0.812 141 A HN 0.729 nan 8.150 nan 0.000 0.446 142 H N -0.083 119.035 119.070 0.080 0.000 2.321 142 H HA -0.082 4.471 4.556 -0.006 0.000 0.300 142 H C 1.817 177.184 175.328 0.065 0.000 1.087 142 H CA 1.819 57.883 56.048 0.027 0.000 1.319 142 H CB 0.154 29.901 29.762 -0.025 0.000 1.379 142 H HN 0.358 nan 8.280 nan 0.000 0.501 143 E N 0.448 120.850 120.200 0.336 0.000 2.208 143 E HA -0.099 4.247 4.350 -0.006 0.000 0.193 143 E C 2.404 179.119 176.600 0.193 0.000 0.988 143 E CA 0.491 57.082 56.400 0.319 0.000 0.828 143 E CB -0.053 29.812 29.700 0.274 0.000 0.763 143 E HN 0.565 nan 8.360 nan 0.000 0.478 144 L N 0.215 121.546 121.223 0.179 0.000 2.240 144 L HA -0.008 4.328 4.340 -0.006 0.000 0.211 144 L C 2.325 179.230 176.870 0.058 0.000 1.106 144 L CA 0.872 55.783 54.840 0.119 0.000 0.793 144 L CB -0.406 41.752 42.059 0.164 0.000 0.927 144 L HN 0.166 nan 8.230 nan 0.000 0.446 145 G N -1.383 107.469 108.800 0.087 0.000 2.402 145 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.216 145 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.216 145 G C 1.371 176.165 174.900 -0.177 0.000 1.162 145 G CA 0.291 45.353 45.100 -0.063 0.000 0.777 145 G HN 0.322 nan 8.290 nan 0.000 0.539 146 H N 0.767 119.761 119.070 -0.127 0.000 2.353 146 H HA -0.037 4.515 4.556 -0.007 0.000 0.300 146 H C 2.540 177.742 175.328 -0.209 0.000 1.090 146 H CA 1.382 57.328 56.048 -0.171 0.000 1.327 146 H CB -0.385 29.316 29.762 -0.102 0.000 1.383 146 H HN 0.435 nan 8.280 nan 0.000 0.508 147 N N 0.359 119.026 118.700 -0.054 0.000 2.289 147 N HA -0.091 4.645 4.740 -0.006 0.000 0.184 147 N C 0.928 176.158 175.510 -0.465 0.000 1.016 147 N CA 0.263 53.209 53.050 -0.174 0.000 0.872 147 N CB 0.034 38.463 38.487 -0.096 0.000 0.973 147 N HN 0.186 nan 8.380 nan 0.000 0.433 148 L N -0.053 120.881 121.223 -0.482 0.000 2.688 148 L HA 0.257 4.594 4.340 -0.006 0.000 0.234 148 L C 1.044 177.488 176.870 -0.710 0.000 1.192 148 L CA -0.255 54.121 54.840 -0.773 0.000 0.984 148 L CB -0.047 41.794 42.059 -0.364 0.000 1.232 148 L HN 0.173 nan 8.230 nan 0.000 0.465 149 G N 0.035 108.497 108.800 -0.564 0.000 2.148 149 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.254 149 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.254 149 G C 0.260 175.079 174.900 -0.134 0.000 0.981 149 G CA -0.055 44.925 45.100 -0.199 0.000 0.670 149 G HN 0.324 nan 8.290 nan 0.000 0.528 150 M N 0.613 120.092 119.600 -0.201 0.000 2.180 150 M HA 0.467 4.943 4.480 -0.006 0.000 0.358 150 M C 0.566 176.578 176.300 -0.480 0.000 1.233 150 M CA 0.136 55.243 55.300 -0.322 0.000 1.114 150 M CB 0.965 33.449 32.600 -0.193 0.000 1.594 150 M HN 0.277 nan 8.290 nan 0.000 0.467 151 E N 0.569 120.225 120.200 -0.906 0.000 2.254 151 E HA 0.327 4.674 4.350 -0.006 0.000 0.258 151 E C -0.906 175.562 176.600 -0.219 0.000 1.033 151 E CA -0.694 55.381 56.400 -0.542 0.000 0.893 151 E CB 1.125 30.464 29.700 -0.602 0.000 1.204 151 E HN 0.567 nan 8.360 nan 0.000 0.425 152 H N 0.259 119.317 119.070 -0.020 0.000 2.836 152 H HA 0.027 4.580 4.556 -0.005 0.000 0.368 152 H C -0.493 174.890 175.328 0.092 0.000 1.164 152 H CA -0.329 55.746 56.048 0.045 0.000 1.425 152 H CB 0.655 30.484 29.762 0.111 0.000 1.414 152 H HN 0.328 nan 8.280 nan 0.000 0.614 153 D N -0.010 120.525 120.400 0.225 0.000 2.549 153 D HA 0.199 4.835 4.640 -0.006 0.000 0.270 153 D C 0.689 177.054 176.300 0.107 0.000 1.181 153 D CA -0.438 53.653 54.000 0.152 0.000 1.070 153 D CB 0.522 41.383 40.800 0.101 0.000 1.154 153 D HN 0.656 nan 8.370 nan 0.000 0.602 154 G N -0.287 108.555 108.800 0.070 0.000 2.636 154 G HA2 0.013 3.969 3.960 -0.006 0.000 0.246 154 G HA3 0.013 3.969 3.960 -0.006 0.000 0.246 154 G C 0.891 175.802 174.900 0.018 0.000 1.216 154 G CA -0.192 44.935 45.100 0.045 0.000 0.854 154 G HN 0.361 nan 8.290 nan 0.000 0.572 155 K N -0.500 119.906 120.400 0.009 0.000 2.044 155 K HA -0.140 4.177 4.320 -0.006 0.000 0.210 155 K C 0.113 176.702 176.600 -0.020 0.000 1.049 155 K CA 1.844 58.125 56.287 -0.010 0.000 0.927 155 K CB -0.058 32.438 32.500 -0.007 0.000 0.713 155 K HN 0.551 nan 8.250 nan 0.000 0.443 156 D N -0.118 120.273 120.400 -0.015 0.000 2.551 156 D HA 0.110 4.747 4.640 -0.006 0.000 0.294 156 D C -1.421 174.867 176.300 -0.020 0.000 1.201 156 D CA -0.224 53.762 54.000 -0.023 0.000 0.941 156 D CB 0.800 41.587 40.800 -0.022 0.000 0.995 156 D HN 0.121 nan 8.370 nan 0.000 0.502 157 c N 2.753 121.341 118.600 -0.020 0.000 2.347 157 c HA 0.616 5.183 4.570 -0.006 0.000 0.353 157 c C -0.607 173.463 174.090 -0.033 0.000 1.273 157 c CA -0.399 55.922 56.329 -0.014 0.000 1.861 157 c CB -1.074 41.438 42.510 0.003 0.000 2.420 157 c HN 0.523 nan 8.230 nan 0.000 0.542 158 L N 6.208 127.413 121.223 -0.030 0.000 2.436 158 L HA 0.549 4.885 4.340 -0.006 0.000 0.268 158 L C -0.112 176.740 176.870 -0.031 0.000 0.974 158 L CA -0.481 54.332 54.840 -0.045 0.000 0.826 158 L CB 1.704 43.733 42.059 -0.049 0.000 1.291 158 L HN 0.631 nan 8.230 nan 0.000 0.406 159 R N 2.361 122.839 120.500 -0.037 0.000 2.575 159 R HA 0.554 4.890 4.340 -0.006 0.000 0.281 159 R C 0.449 176.733 176.300 -0.026 0.000 1.272 159 R CA 0.622 56.711 56.100 -0.018 0.000 1.417 159 R CB 0.569 30.867 30.300 -0.004 0.000 1.121 159 R HN 0.899 nan 8.270 nan 0.000 0.583 160 G N 1.725 110.511 108.800 -0.025 0.000 2.509 160 G HA2 -0.393 3.563 3.960 -0.006 0.000 0.256 160 G HA3 -0.393 3.563 3.960 -0.006 0.000 0.256 160 G C 0.524 175.398 174.900 -0.044 0.000 1.152 160 G CA 0.016 45.100 45.100 -0.026 0.000 0.951 160 G HN 0.609 nan 8.290 nan 0.000 0.559 161 A N -0.230 122.561 122.820 -0.050 0.000 2.178 161 A HA 0.616 4.933 4.320 -0.006 0.000 0.211 161 A C 1.477 178.996 177.584 -0.109 0.000 1.157 161 A CA 1.858 53.854 52.037 -0.069 0.000 0.780 161 A CB -0.189 18.777 19.000 -0.057 0.000 0.828 161 A HN 1.428 nan 8.150 nan 0.000 0.476 162 S N 0.211 115.845 115.700 -0.111 0.000 2.562 162 S HA 0.520 4.986 4.470 -0.006 0.000 0.275 162 S C -0.391 174.096 174.600 -0.189 0.000 1.281 162 S CA -0.455 57.642 58.200 -0.172 0.000 1.045 162 S CB 0.847 63.973 63.200 -0.124 0.000 0.962 162 S HN 0.269 nan 8.310 nan 0.000 0.503 163 L N 2.381 123.422 121.223 -0.303 0.000 2.331 163 L HA 0.274 4.611 4.340 -0.006 0.000 0.278 163 L C 0.139 176.916 176.870 -0.154 0.000 1.106 163 L CA -0.240 54.457 54.840 -0.238 0.000 0.824 163 L CB -0.079 41.777 42.059 -0.338 0.000 1.142 163 L HN 0.638 nan 8.230 nan 0.000 0.443 164 c N 3.935 122.475 118.600 -0.100 0.000 2.653 164 c HA 0.097 4.663 4.570 -0.006 0.000 0.421 164 c C 2.272 176.289 174.090 -0.123 0.000 1.334 164 c CA -0.435 55.835 56.329 -0.098 0.000 1.885 164 c CB -0.552 41.935 42.510 -0.037 0.000 2.645 164 c HN 0.798 nan 8.230 nan 0.000 0.601 165 I N 2.420 122.809 120.570 -0.301 0.000 2.493 165 I HA -0.139 4.027 4.170 -0.006 0.000 0.254 165 I C 1.843 177.901 176.117 -0.099 0.000 1.160 165 I CA 1.274 62.338 61.300 -0.392 0.000 1.445 165 I CB -0.101 37.271 38.000 -1.046 0.000 1.086 165 I HN 0.635 nan 8.210 nan 0.000 0.433 166 M N 0.885 120.446 119.600 -0.064 0.000 2.652 166 M HA 0.135 4.611 4.480 -0.006 0.000 0.226 166 M C 0.435 176.788 176.300 0.089 0.000 1.244 166 M CA 0.282 55.580 55.300 -0.003 0.000 0.986 166 M CB -1.221 31.366 32.600 -0.022 0.000 1.666 166 M HN 0.063 nan 8.290 nan 0.000 0.460 167 R N 1.663 122.187 120.500 0.041 0.000 2.641 167 R HA 0.089 4.426 4.340 -0.006 0.000 0.269 167 R C -1.104 175.081 176.300 -0.191 0.000 1.074 167 R CA -1.073 54.998 56.100 -0.048 0.000 1.133 167 R CB 0.236 30.504 30.300 -0.053 0.000 1.029 167 R HN 0.036 nan 8.270 nan 0.000 0.488 168 P HA -0.018 nan 4.420 nan 0.000 0.234 168 P C -0.056 177.067 177.300 -0.295 0.000 1.167 168 P CA 0.714 63.486 63.100 -0.546 0.000 0.763 168 P CB 0.500 32.019 31.700 -0.302 0.000 0.835 169 G N -0.066 108.606 108.800 -0.213 0.000 2.733 169 G HA2 0.434 4.391 3.960 -0.006 0.000 0.297 169 G HA3 0.434 4.391 3.960 -0.006 0.000 0.297 169 G C -1.958 172.854 174.900 -0.147 0.000 1.422 169 G CA -0.546 44.450 45.100 -0.175 0.000 0.942 169 G HN 0.089 nan 8.290 nan 0.000 0.510 170 L N 1.707 122.837 121.223 -0.154 0.000 2.315 170 L HA 0.616 4.952 4.340 -0.006 0.000 0.283 170 L C 0.206 177.045 176.870 -0.052 0.000 1.089 170 L CA 0.005 54.783 54.840 -0.103 0.000 0.833 170 L CB 0.644 42.622 42.059 -0.136 0.000 1.170 170 L HN 0.406 nan 8.230 nan 0.000 0.442 171 T N 5.156 119.707 114.554 -0.005 0.000 2.771 171 T HA 0.328 4.675 4.350 -0.006 0.000 0.281 171 T C -0.413 174.313 174.700 0.043 0.000 0.982 171 T CA -0.878 61.218 62.100 -0.006 0.000 0.978 171 T CB 0.848 69.698 68.868 -0.031 0.000 0.930 171 T HN 0.522 nan 8.240 nan 0.000 0.447 172 K N 2.331 122.749 120.400 0.031 0.000 2.436 172 K HA 0.428 4.745 4.320 -0.006 0.000 0.282 172 K C 0.182 176.793 176.600 0.018 0.000 1.044 172 K CA -0.371 55.953 56.287 0.062 0.000 1.028 172 K CB 0.195 32.714 32.500 0.032 0.000 0.919 172 K HN 0.736 nan 8.250 nan 0.000 0.474 173 G N 2.095 110.920 108.800 0.041 0.000 2.921 173 G HA2 0.421 4.377 3.960 -0.006 0.000 0.291 173 G HA3 0.421 4.377 3.960 -0.006 0.000 0.291 173 G C -0.278 174.574 174.900 -0.080 0.000 1.370 173 G CA -0.913 44.096 45.100 -0.152 0.000 0.847 173 G HN 0.513 nan 8.290 nan 0.000 0.532 174 R N -1.045 119.364 120.500 -0.152 0.000 2.446 174 R HA 0.389 4.725 4.340 -0.006 0.000 0.254 174 R C 0.266 176.558 176.300 -0.013 0.000 0.918 174 R CA 0.135 56.217 56.100 -0.031 0.000 1.069 174 R CB 1.127 31.418 30.300 -0.014 0.000 1.194 174 R HN 0.314 nan 8.270 nan 0.000 0.534 175 S N 0.007 115.594 115.700 -0.189 0.000 2.575 175 S HA 0.577 5.043 4.470 -0.006 0.000 0.278 175 S C -1.798 172.592 174.600 -0.350 0.000 1.139 175 S CA -0.530 57.615 58.200 -0.091 0.000 0.954 175 S CB 0.834 63.998 63.200 -0.060 0.000 1.054 175 S HN 0.106 nan 8.310 nan 0.000 0.483 176 Y N 1.505 121.734 120.300 -0.119 0.000 2.512 176 Y HA 0.635 5.181 4.550 -0.007 0.000 0.348 176 Y C 0.253 175.925 175.900 -0.380 0.000 0.990 176 Y CA -0.735 57.141 58.100 -0.372 0.000 1.033 176 Y CB 1.983 39.983 38.460 -0.766 0.000 1.259 176 Y HN 0.606 nan 8.280 nan 0.000 0.461 177 E N 0.967 121.023 120.200 -0.239 0.000 2.429 177 E HA 0.449 4.795 4.350 -0.006 0.000 0.276 177 E C -1.804 174.619 176.600 -0.294 0.000 0.953 177 E CA -1.029 55.259 56.400 -0.187 0.000 0.787 177 E CB 2.372 32.049 29.700 -0.039 0.000 1.307 177 E HN 0.328 nan 8.360 nan 0.000 0.458 178 F N 1.566 121.463 119.950 -0.088 0.000 2.394 178 F HA 0.191 4.715 4.527 -0.005 0.000 0.340 178 F C 1.028 176.819 175.800 -0.016 0.000 1.105 178 F CA -0.293 57.658 58.000 -0.082 0.000 1.124 178 F CB 1.291 40.230 39.000 -0.102 0.000 1.145 178 F HN 0.313 nan 8.300 nan 0.000 0.505 179 S N 1.513 117.332 115.700 0.197 0.000 2.634 179 S HA 0.123 4.590 4.470 -0.006 0.000 0.261 179 S C 0.938 175.638 174.600 0.167 0.000 1.271 179 S CA -0.724 57.558 58.200 0.137 0.000 0.985 179 S CB 0.817 64.079 63.200 0.103 0.000 0.968 179 S HN 0.644 nan 8.310 nan 0.000 0.568 180 D N 0.768 121.242 120.400 0.122 0.000 2.117 180 D HA -0.119 4.517 4.640 -0.006 0.000 0.197 180 D C 1.362 177.770 176.300 0.180 0.000 0.987 180 D CA 1.360 55.450 54.000 0.150 0.000 0.829 180 D CB -0.364 40.463 40.800 0.045 0.000 0.961 180 D HN 0.571 nan 8.370 nan 0.000 0.460 181 D N 0.154 120.596 120.400 0.071 0.000 2.104 181 D HA -0.105 4.532 4.640 -0.006 0.000 0.194 181 D C 2.144 178.546 176.300 0.169 0.000 0.994 181 D CA 0.880 54.886 54.000 0.009 0.000 0.830 181 D CB -0.346 40.472 40.800 0.030 0.000 0.959 181 D HN 0.061 nan 8.370 nan 0.000 0.452 182 S N 0.356 116.233 115.700 0.294 0.000 2.400 182 S HA -0.143 4.323 4.470 -0.006 0.000 0.232 182 S C 1.890 176.641 174.600 0.252 0.000 1.025 182 S CA 0.685 59.090 58.200 0.342 0.000 0.993 182 S CB -0.129 63.255 63.200 0.306 0.000 0.808 182 S HN 0.303 nan 8.310 nan 0.000 0.478 183 M N 0.397 120.136 119.600 0.233 0.000 2.254 183 M HA -0.098 4.378 4.480 -0.006 0.000 0.265 183 M C 1.626 178.014 176.300 0.146 0.000 1.066 183 M CA 1.514 56.930 55.300 0.194 0.000 1.123 183 M CB -0.108 32.598 32.600 0.176 0.000 1.388 183 M HN 0.284 nan 8.290 nan 0.000 0.425 184 H N -1.404 117.701 119.070 0.058 0.000 2.436 184 H HA -0.047 4.506 4.556 -0.006 0.000 0.294 184 H C 1.385 176.732 175.328 0.031 0.000 1.048 184 H CA 1.609 57.654 56.048 -0.004 0.000 1.353 184 H CB -0.291 29.412 29.762 -0.098 0.000 1.414 184 H HN 0.370 nan 8.280 nan 0.000 0.536 185 Y N -0.577 119.846 120.300 0.205 0.000 2.181 185 Y HA -0.275 4.271 4.550 -0.007 0.000 0.288 185 Y C 2.400 178.418 175.900 0.198 0.000 1.146 185 Y CA 1.530 59.731 58.100 0.168 0.000 1.164 185 Y CB -0.713 37.823 38.460 0.127 0.000 0.982 185 Y HN 0.276 nan 8.280 nan 0.000 0.515 186 Y N 0.825 121.256 120.300 0.219 0.000 2.314 186 Y HA -0.119 4.427 4.550 -0.006 0.000 0.293 186 Y C 2.083 178.090 175.900 0.180 0.000 1.129 186 Y CA 1.274 59.473 58.100 0.166 0.000 1.201 186 Y CB -0.305 38.179 38.460 0.040 0.000 0.999 186 Y HN 0.087 nan 8.280 nan 0.000 0.541 187 E N 0.423 120.570 120.200 -0.089 0.000 2.038 187 E HA -0.273 4.073 4.350 -0.006 0.000 0.195 187 E C 2.336 178.871 176.600 -0.109 0.000 1.000 187 E CA 1.435 57.710 56.400 -0.209 0.000 0.803 187 E CB -0.327 29.272 29.700 -0.168 0.000 0.750 187 E HN 0.449 nan 8.360 nan 0.000 0.448 188 R N -0.096 120.416 120.500 0.021 0.000 2.105 188 R HA -0.169 4.167 4.340 -0.006 0.000 0.239 188 R C 2.331 178.697 176.300 0.110 0.000 1.135 188 R CA 1.254 57.395 56.100 0.068 0.000 0.967 188 R CB -0.367 30.011 30.300 0.130 0.000 0.861 188 R HN 0.114 nan 8.270 nan 0.000 0.442 189 F N 1.094 121.076 119.950 0.054 0.000 2.095 189 F HA -0.221 4.303 4.527 -0.006 0.000 0.298 189 F C 1.712 177.549 175.800 0.062 0.000 1.104 189 F CA 1.578 59.641 58.000 0.106 0.000 1.232 189 F CB -0.304 38.731 39.000 0.059 0.000 0.987 189 F HN -0.018 nan 8.300 nan 0.000 0.475 190 L N 0.053 121.146 121.223 -0.217 0.000 2.017 190 L HA -0.242 4.094 4.340 -0.006 0.000 0.208 190 L C 2.513 179.257 176.870 -0.209 0.000 1.073 190 L CA 1.728 56.397 54.840 -0.285 0.000 0.745 190 L CB -0.715 41.159 42.059 -0.308 0.000 0.894 190 L HN 0.101 nan 8.230 nan 0.000 0.432 191 K N -0.555 119.757 120.400 -0.147 0.000 2.097 191 K HA -0.223 4.093 4.320 -0.006 0.000 0.205 191 K C 2.139 178.676 176.600 -0.105 0.000 1.050 191 K CA 1.238 57.461 56.287 -0.106 0.000 0.938 191 K CB -0.043 32.411 32.500 -0.076 0.000 0.718 191 K HN 0.330 nan 8.250 nan 0.000 0.442 192 Q N -0.533 119.206 119.800 -0.101 0.000 2.123 192 Q HA -0.099 4.238 4.340 -0.006 0.000 0.196 192 Q C 1.204 177.054 176.000 -0.250 0.000 0.958 192 Q CA 1.267 56.980 55.803 -0.151 0.000 0.841 192 Q CB 0.224 28.899 28.738 -0.105 0.000 0.915 192 Q HN 0.343 nan 8.270 nan 0.000 0.455 193 Y N -0.125 119.969 120.300 -0.343 0.000 2.509 193 Y HA 0.209 4.755 4.550 -0.006 0.000 0.270 193 Y C 0.119 175.856 175.900 -0.272 0.000 1.103 193 Y CA 0.039 57.935 58.100 -0.340 0.000 1.278 193 Y CB 0.685 38.804 38.460 -0.568 0.000 1.087 193 Y HN -0.068 nan 8.280 nan 0.000 0.542 194 K N 0.124 120.446 120.400 -0.130 0.000 3.451 194 K HA -0.179 4.137 4.320 -0.006 0.000 0.273 194 K C -2.926 173.638 176.600 -0.060 0.000 0.944 194 K CA 0.142 56.372 56.287 -0.096 0.000 0.734 194 K CB -1.516 30.944 32.500 -0.066 0.000 1.437 194 K HN 0.200 nan 8.250 nan 0.000 0.454 195 P HA -0.046 nan 4.420 nan 0.000 0.265 195 P C 0.492 177.807 177.300 0.024 0.000 1.222 195 P CA -0.080 63.019 63.100 -0.001 0.000 0.767 195 P CB 1.131 32.864 31.700 0.054 0.000 0.801 196 Q N 2.652 122.466 119.800 0.025 0.000 2.137 196 Q HA -0.132 4.204 4.340 -0.006 0.000 0.198 196 Q C 1.698 177.723 176.000 0.041 0.000 0.960 196 Q CA 1.437 57.257 55.803 0.028 0.000 0.847 196 Q CB -0.221 28.527 28.738 0.018 0.000 0.915 196 Q HN 0.677 nan 8.270 nan 0.000 0.448 197 c N 0.487 119.111 118.600 0.040 0.000 2.409 197 c HA -0.038 4.528 4.570 -0.006 0.000 0.288 197 c C 1.979 176.109 174.090 0.067 0.000 1.395 197 c CA 0.172 56.525 56.329 0.040 0.000 1.792 197 c CB -1.459 41.061 42.510 0.017 0.000 1.847 197 c HN 0.607 nan 8.230 nan 0.000 0.534 198 I N -2.220 118.402 120.570 0.087 0.000 3.884 198 I HA 0.347 4.514 4.170 -0.006 0.000 0.330 198 I C 1.130 177.347 176.117 0.165 0.000 1.451 198 I CA -0.030 61.341 61.300 0.118 0.000 1.165 198 I CB -0.239 37.825 38.000 0.108 0.000 1.097 198 I HN 0.128 nan 8.210 nan 0.000 0.404 199 L N 1.390 122.709 121.223 0.160 0.000 2.463 199 L HA 0.200 4.536 4.340 -0.006 0.000 0.219 199 L C 0.975 178.001 176.870 0.260 0.000 1.088 199 L CA 0.321 55.280 54.840 0.198 0.000 0.849 199 L CB -0.305 41.821 42.059 0.112 0.000 1.012 199 L HN 0.489 nan 8.230 nan 0.000 0.468 200 N N 0.706 119.503 118.700 0.161 0.000 2.455 200 N HA 0.041 4.777 4.740 -0.006 0.000 0.280 200 N C -0.360 175.035 175.510 -0.192 0.000 1.055 200 N CA -0.368 52.692 53.050 0.017 0.000 0.961 200 N CB 1.157 39.642 38.487 -0.003 0.000 1.121 200 N HN -0.020 nan 8.380 nan 0.000 0.476 201 K N 2.457 122.551 120.400 -0.510 0.000 2.349 201 K HA 0.223 4.539 4.320 -0.006 0.000 0.288 201 K C -1.976 174.417 176.600 -0.344 0.000 1.058 201 K CA -1.078 54.675 56.287 -0.889 0.000 0.953 201 K CB 0.270 32.323 32.500 -0.744 0.000 0.997 201 K HN 0.474 nan 8.250 nan 0.000 0.477 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.055 63.100 -0.074 0.000 0.800 202 P CB 0.000 31.695 31.700 -0.008 0.000 0.726