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 1h2g_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.538 174.600 -0.104 0.000 1.055 3 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 3 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 4 S N 3.008 118.644 115.700 -0.108 0.000 2.413 4 S HA -0.189 3.377 4.470 -1.506 0.000 0.237 4 S C 1.752 176.113 174.600 -0.398 0.000 1.044 4 S CA 2.283 60.381 58.200 -0.170 0.000 1.024 4 S CB -0.890 62.251 63.200 -0.097 0.000 0.829 4 S HN 1.655 nan 8.310 nan 0.000 0.475 5 S N 0.189 115.707 115.700 -0.302 0.000 2.575 5 S HA 0.217 3.784 4.470 -1.506 0.000 0.215 5 S C 0.376 174.823 174.600 -0.255 0.000 0.966 5 S CA -0.356 57.633 58.200 -0.352 0.000 0.911 5 S CB -0.384 62.770 63.200 -0.076 0.000 0.780 5 S HN 0.705 nan 8.310 nan 0.000 0.514 6 E N 1.109 121.190 120.200 -0.199 0.000 2.289 6 E HA 0.419 3.866 4.350 -1.506 0.000 0.278 6 E C -1.120 175.446 176.600 -0.057 0.000 1.032 6 E CA -0.412 55.931 56.400 -0.095 0.000 0.854 6 E CB 0.573 30.235 29.700 -0.063 0.000 1.046 6 E HN 0.465 nan 8.360 nan 0.000 0.409 7 I N 5.015 125.575 120.570 -0.017 0.000 2.439 7 I HA 0.248 3.514 4.170 -1.506 0.000 0.283 7 I C -0.326 175.807 176.117 0.026 0.000 1.023 7 I CA -0.672 60.637 61.300 0.015 0.000 1.100 7 I CB 1.607 39.607 38.000 -0.001 0.000 1.238 7 I HN 0.350 nan 8.210 nan 0.000 0.445 8 K N 7.718 128.169 120.400 0.084 0.000 2.235 8 K HA 0.654 4.071 4.320 -1.506 0.000 0.266 8 K C -1.214 175.497 176.600 0.184 0.000 0.980 8 K CA -0.453 55.894 56.287 0.100 0.000 0.849 8 K CB 1.242 33.776 32.500 0.056 0.000 1.098 8 K HN 0.569 nan 8.250 nan 0.000 0.445 9 I N 4.700 125.343 120.570 0.121 0.000 2.362 9 I HA 0.277 3.543 4.170 -1.506 0.000 0.289 9 I C -0.904 175.290 176.117 0.128 0.000 0.994 9 I CA -1.123 60.253 61.300 0.127 0.000 1.158 9 I CB 1.936 39.986 38.000 0.083 0.000 1.315 9 I HN 0.267 nan 8.210 nan 0.000 0.451 10 V N 6.774 126.797 119.914 0.181 0.000 2.531 10 V HA 0.483 3.699 4.120 -1.506 0.000 0.301 10 V C -0.118 176.067 176.094 0.151 0.000 1.034 10 V CA -0.712 61.678 62.300 0.149 0.000 0.865 10 V CB 2.004 33.933 31.823 0.176 0.000 0.995 10 V HN 0.661 nan 8.190 nan 0.000 0.424 11 R N 2.560 123.117 120.500 0.094 0.000 2.460 11 R HA 0.495 3.932 4.340 -1.506 0.000 0.303 11 R C -0.579 175.773 176.300 0.087 0.000 0.968 11 R CA -0.752 55.402 56.100 0.089 0.000 0.889 11 R CB 1.728 32.051 30.300 0.038 0.000 1.123 11 R HN 0.912 nan 8.270 nan 0.000 0.455 12 D N 0.877 121.349 120.400 0.121 0.000 2.469 12 D HA -0.021 3.716 4.640 -1.506 0.000 0.278 12 D C 0.399 176.731 176.300 0.054 0.000 1.231 12 D CA -0.345 53.712 54.000 0.095 0.000 1.075 12 D CB 0.425 41.311 40.800 0.143 0.000 1.121 12 D HN 0.459 nan 8.370 nan 0.000 0.571 13 E N -1.685 118.534 120.200 0.031 0.000 2.333 13 E HA -0.159 3.288 4.350 -1.506 0.000 0.198 13 E C 0.670 177.126 176.600 -0.240 0.000 1.007 13 E CA 0.829 57.168 56.400 -0.101 0.000 0.845 13 E CB -0.282 29.335 29.700 -0.139 0.000 0.766 13 E HN 0.438 nan 8.360 nan 0.000 0.507 14 Y N -0.751 119.556 120.300 0.013 0.000 2.507 14 Y HA 0.251 3.899 4.550 -1.503 0.000 0.254 14 Y C 1.495 177.396 175.900 0.000 0.000 1.171 14 Y CA 0.190 58.294 58.100 0.006 0.000 1.238 14 Y CB 1.265 39.728 38.460 0.006 0.000 1.148 14 Y HN 0.076 nan 8.280 nan 0.000 0.525 15 G N 0.801 109.653 108.800 0.088 0.000 2.159 15 G HA2 -0.359 2.698 3.960 -1.506 0.000 0.256 15 G HA3 -0.359 2.698 3.960 -1.506 0.000 0.256 15 G C 0.397 175.323 174.900 0.042 0.000 0.977 15 G CA 0.138 45.267 45.100 0.047 0.000 0.652 15 G HN 0.347 nan 8.290 nan 0.000 0.531 16 M N 2.564 122.208 119.600 0.073 0.000 2.227 16 M HA 0.420 3.996 4.480 -1.506 0.000 0.349 16 M C -1.934 174.365 176.300 -0.002 0.000 1.443 16 M CA -1.533 53.775 55.300 0.014 0.000 1.110 16 M CB 0.872 33.485 32.600 0.022 0.000 1.773 16 M HN 0.074 nan 8.290 nan 0.000 0.463 17 P HA 0.308 nan 4.420 nan 0.000 0.284 17 P C -1.699 175.440 177.300 -0.268 0.000 1.258 17 P CA -0.173 62.875 63.100 -0.086 0.000 0.824 17 P CB 0.763 32.401 31.700 -0.103 0.000 1.038 18 H N 1.167 120.181 119.070 -0.094 0.000 2.658 18 H HA 0.412 4.065 4.556 -1.504 0.000 0.337 18 H C -0.240 174.946 175.328 -0.236 0.000 1.009 18 H CA -0.492 55.441 56.048 -0.193 0.000 1.231 18 H CB 0.859 30.569 29.762 -0.086 0.000 1.508 18 H HN 0.193 nan 8.280 nan 0.000 0.517 19 I N 3.942 124.315 120.570 -0.327 0.000 2.359 19 I HA 0.182 3.449 4.170 -1.506 0.000 0.294 19 I C -0.583 175.255 176.117 -0.465 0.000 0.987 19 I CA -0.738 60.405 61.300 -0.263 0.000 1.225 19 I CB 0.423 38.277 38.000 -0.244 0.000 1.366 19 I HN 0.590 nan 8.210 nan 0.000 0.466 20 Y N 4.363 124.642 120.300 -0.035 0.000 2.331 20 Y HA 0.726 4.374 4.550 -1.504 0.000 0.334 20 Y C 0.292 176.173 175.900 -0.031 0.000 0.960 20 Y CA -0.650 57.431 58.100 -0.031 0.000 1.130 20 Y CB 1.929 40.376 38.460 -0.023 0.000 1.164 20 Y HN 0.705 nan 8.280 nan 0.000 0.458 21 A N 2.044 124.908 122.820 0.073 0.000 2.609 21 A HA 0.525 3.941 4.320 -1.506 0.000 0.291 21 A C -0.380 177.232 177.584 0.047 0.000 1.096 21 A CA -0.895 51.175 52.037 0.054 0.000 0.684 21 A CB 1.276 20.317 19.000 0.067 0.000 1.282 21 A HN 0.703 nan 8.150 nan 0.000 0.412 22 N N 0.185 118.902 118.700 0.028 0.000 2.282 22 N HA 0.100 3.936 4.740 -1.506 0.000 0.185 22 N C -0.757 174.795 175.510 0.070 0.000 1.099 22 N CA 0.877 53.945 53.050 0.030 0.000 0.878 22 N CB 0.650 39.130 38.487 -0.010 0.000 0.993 22 N HN 0.849 nan 8.380 nan 0.000 0.481 23 D N -2.143 118.340 120.400 0.137 0.000 2.559 23 D HA 0.249 3.985 4.640 -1.506 0.000 0.250 23 D C 0.716 177.175 176.300 0.266 0.000 1.135 23 D CA -0.561 53.559 54.000 0.201 0.000 0.955 23 D CB 0.529 41.464 40.800 0.225 0.000 1.442 23 D HN -0.328 nan 8.370 nan 0.000 0.471 24 T N -0.626 114.098 114.554 0.283 0.000 2.652 24 T HA -0.152 3.295 4.350 -1.506 0.000 0.267 24 T C 1.196 176.167 174.700 0.452 0.000 1.039 24 T CA 1.687 64.003 62.100 0.360 0.000 1.153 24 T CB -0.616 68.438 68.868 0.310 0.000 0.863 24 T HN 0.567 nan 8.240 nan 0.000 0.428 25 W N 1.439 122.872 121.300 0.223 0.000 2.338 25 W HA -0.189 3.568 4.660 -1.504 0.000 0.304 25 W C 2.180 178.769 176.519 0.116 0.000 1.212 25 W CA 1.556 58.997 57.345 0.160 0.000 1.264 25 W CB -0.490 28.995 29.460 0.041 0.000 1.142 25 W HN 0.450 nan 8.180 nan 0.000 0.512 26 H N -0.752 118.511 119.070 0.323 0.000 2.389 26 H HA -0.166 3.487 4.556 -1.506 0.000 0.299 26 H C 1.941 177.259 175.328 -0.016 0.000 1.081 26 H CA 2.002 58.090 56.048 0.066 0.000 1.345 26 H CB -0.696 29.134 29.762 0.113 0.000 1.393 26 H HN 0.154 nan 8.280 nan 0.000 0.520 27 L N -0.335 120.954 121.223 0.110 0.000 1.994 27 L HA -0.141 3.296 4.340 -1.506 0.000 0.208 27 L C 1.497 178.236 176.870 -0.217 0.000 1.071 27 L CA 1.660 56.438 54.840 -0.103 0.000 0.745 27 L CB -0.645 41.286 42.059 -0.213 0.000 0.892 27 L HN 0.140 nan 8.230 nan 0.000 0.431 28 F N -2.079 117.906 119.950 0.058 0.000 2.407 28 F HA -0.148 3.474 4.527 -1.509 0.000 0.299 28 F C 2.260 178.008 175.800 -0.086 0.000 1.097 28 F CA 1.244 59.284 58.000 0.066 0.000 1.422 28 F CB -0.795 38.269 39.000 0.107 0.000 1.067 28 F HN 0.174 nan 8.300 nan 0.000 0.539 29 Y N 0.768 120.915 120.300 -0.255 0.000 2.200 29 Y HA -0.062 3.585 4.550 -1.505 0.000 0.290 29 Y C 2.458 178.215 175.900 -0.239 0.000 1.137 29 Y CA 1.428 59.267 58.100 -0.435 0.000 1.163 29 Y CB -0.905 37.065 38.460 -0.818 0.000 0.988 29 Y HN 0.003 nan 8.280 nan 0.000 0.518 30 G N -0.537 108.317 108.800 0.090 0.000 2.440 30 G HA2 -0.345 2.712 3.960 -1.506 0.000 0.218 30 G HA3 -0.345 2.712 3.960 -1.506 0.000 0.218 30 G C 1.619 176.531 174.900 0.021 0.000 1.154 30 G CA 1.079 46.212 45.100 0.054 0.000 0.767 30 G HN 0.501 nan 8.290 nan 0.000 0.552 31 Y N 2.240 122.415 120.300 -0.209 0.000 2.114 31 Y HA -0.068 3.576 4.550 -1.510 0.000 0.284 31 Y C 2.781 178.399 175.900 -0.469 0.000 1.143 31 Y CA 1.233 59.171 58.100 -0.269 0.000 1.135 31 Y CB -0.951 37.398 38.460 -0.186 0.000 0.980 31 Y HN 0.138 nan 8.280 nan 0.000 0.499 32 G N -1.257 107.166 108.800 -0.628 0.000 2.442 32 G HA2 -0.355 2.702 3.960 -1.506 0.000 0.219 32 G HA3 -0.355 2.702 3.960 -1.506 0.000 0.219 32 G C 1.708 176.304 174.900 -0.505 0.000 1.141 32 G CA 0.952 45.457 45.100 -0.992 0.000 0.763 32 G HN 0.531 nan 8.290 nan 0.000 0.554 33 Y N 1.690 121.724 120.300 -0.443 0.000 2.145 33 Y HA -0.181 3.465 4.550 -1.506 0.000 0.286 33 Y C 2.950 178.652 175.900 -0.330 0.000 1.145 33 Y CA 2.104 60.016 58.100 -0.315 0.000 1.148 33 Y CB -0.302 38.036 38.460 -0.202 0.000 0.981 33 Y HN 0.117 nan 8.280 nan 0.000 0.507 34 V N -2.999 116.837 119.914 -0.129 0.000 2.515 34 V HA -0.173 3.043 4.120 -1.506 0.000 0.250 34 V C 2.016 177.956 176.094 -0.257 0.000 1.058 34 V CA 1.596 63.765 62.300 -0.217 0.000 1.064 34 V CB -1.444 30.323 31.823 -0.094 0.000 0.675 34 V HN 0.243 nan 8.190 nan 0.000 0.461 35 V N 1.190 120.968 119.914 -0.228 0.000 2.358 35 V HA -0.129 3.087 4.120 -1.506 0.000 0.246 35 V C 3.115 179.059 176.094 -0.251 0.000 1.047 35 V CA 2.153 64.329 62.300 -0.207 0.000 1.035 35 V CB -1.214 30.452 31.823 -0.261 0.000 0.658 35 V HN 0.638 nan 8.190 nan 0.000 0.452 36 A N -0.959 121.661 122.820 -0.332 0.000 1.972 36 A HA -0.267 3.150 4.320 -1.506 0.000 0.219 36 A C 2.174 179.577 177.584 -0.302 0.000 1.169 36 A CA 1.809 53.705 52.037 -0.236 0.000 0.635 36 A CB -0.395 18.510 19.000 -0.158 0.000 0.810 36 A HN 0.642 nan 8.150 nan 0.000 0.446 37 Q N -0.796 118.603 119.800 -0.669 0.000 2.083 37 Q HA -0.124 3.313 4.340 -1.506 0.000 0.198 37 Q C 1.151 176.965 176.000 -0.310 0.000 0.969 37 Q CA 1.365 56.698 55.803 -0.783 0.000 0.838 37 Q CB -0.067 28.063 28.738 -1.014 0.000 0.900 37 Q HN 0.578 nan 8.270 nan 0.000 0.436 38 D N -0.447 119.816 120.400 -0.228 0.000 2.240 38 D HA 0.003 3.740 4.640 -1.506 0.000 0.206 38 D C 0.738 177.017 176.300 -0.035 0.000 0.963 38 D CA 0.733 54.669 54.000 -0.107 0.000 0.863 38 D CB 0.462 41.208 40.800 -0.090 0.000 0.973 38 D HN 0.002 nan 8.370 nan 0.000 0.501 39 R N 0.554 121.037 120.500 -0.028 0.000 2.617 39 R HA 0.145 3.582 4.340 -1.506 0.000 0.432 39 R C 1.168 177.508 176.300 0.066 0.000 1.018 39 R CA -0.237 55.878 56.100 0.025 0.000 1.077 39 R CB -0.110 30.195 30.300 0.010 0.000 1.394 39 R HN 0.050 nan 8.270 nan 0.000 0.608 40 L N 0.471 121.765 121.223 0.118 0.000 2.013 40 L HA -0.111 3.325 4.340 -1.506 0.000 0.212 40 L C 1.813 178.872 176.870 0.314 0.000 1.073 40 L CA 1.888 56.865 54.840 0.229 0.000 0.753 40 L CB -0.530 41.730 42.059 0.334 0.000 0.890 40 L HN 0.215 nan 8.230 nan 0.000 0.432 41 F N -0.025 119.975 119.950 0.084 0.000 2.113 41 F HA -0.232 3.392 4.527 -1.505 0.000 0.297 41 F C 2.701 178.453 175.800 -0.080 0.000 1.103 41 F CA 2.074 59.953 58.000 -0.202 0.000 1.248 41 F CB -0.477 38.240 39.000 -0.471 0.000 0.999 41 F HN 0.326 nan 8.300 nan 0.000 0.475 42 Q N -0.382 119.420 119.800 0.003 0.000 2.096 42 Q HA -0.233 3.203 4.340 -1.506 0.000 0.204 42 Q C 2.082 178.054 176.000 -0.047 0.000 0.982 42 Q CA 1.971 57.740 55.803 -0.056 0.000 0.850 42 Q CB -0.101 28.652 28.738 0.024 0.000 0.901 42 Q HN 0.331 nan 8.270 nan 0.000 0.422 43 M N 0.255 119.887 119.600 0.054 0.000 2.175 43 M HA -0.119 3.458 4.480 -1.506 0.000 0.264 43 M C 2.005 178.509 176.300 0.339 0.000 1.063 43 M CA 1.420 56.829 55.300 0.183 0.000 1.119 43 M CB -0.892 31.773 32.600 0.109 0.000 1.377 43 M HN 0.246 nan 8.290 nan 0.000 0.415 44 E N 0.898 121.256 120.200 0.263 0.000 2.051 44 E HA -0.149 3.298 4.350 -1.506 0.000 0.192 44 E C 1.875 178.447 176.600 -0.047 0.000 0.991 44 E CA 1.468 58.008 56.400 0.234 0.000 0.799 44 E CB -0.052 29.845 29.700 0.328 0.000 0.748 44 E HN 0.233 nan 8.360 nan 0.000 0.449 45 M N 0.146 119.568 119.600 -0.296 0.000 2.296 45 M HA 0.068 3.645 4.480 -1.506 0.000 0.265 45 M C 2.225 178.411 176.300 -0.190 0.000 1.064 45 M CA 1.425 56.508 55.300 -0.360 0.000 1.109 45 M CB -1.178 31.060 32.600 -0.604 0.000 1.396 45 M HN 0.297 nan 8.290 nan 0.000 0.430 46 A N 0.053 122.818 122.820 -0.093 0.000 1.929 46 A HA -0.149 3.268 4.320 -1.506 0.000 0.216 46 A C 2.381 179.946 177.584 -0.031 0.000 1.176 46 A CA 1.561 53.579 52.037 -0.032 0.000 0.628 46 A CB -0.607 18.410 19.000 0.029 0.000 0.816 46 A HN 0.465 nan 8.150 nan 0.000 0.444 47 R N -0.266 120.218 120.500 -0.027 0.000 2.073 47 R HA -0.106 3.330 4.340 -1.506 0.000 0.234 47 R C 2.306 178.517 176.300 -0.148 0.000 1.134 47 R CA 1.608 57.614 56.100 -0.157 0.000 0.952 47 R CB -0.264 29.784 30.300 -0.421 0.000 0.850 47 R HN 0.487 nan 8.270 nan 0.000 0.433 48 R N -0.234 120.187 120.500 -0.131 0.000 2.120 48 R HA -0.031 3.405 4.340 -1.506 0.000 0.234 48 R C 2.416 178.707 176.300 -0.015 0.000 1.123 48 R CA 1.622 57.659 56.100 -0.106 0.000 0.975 48 R CB -0.114 30.088 30.300 -0.164 0.000 0.866 48 R HN 0.203 nan 8.270 nan 0.000 0.446 49 S N 0.035 115.734 115.700 -0.002 0.000 2.368 49 S HA -0.112 3.455 4.470 -1.506 0.000 0.224 49 S C 2.036 176.696 174.600 0.101 0.000 1.029 49 S CA 1.852 60.151 58.200 0.164 0.000 0.988 49 S CB -0.186 63.058 63.200 0.073 0.000 0.838 49 S HN 0.564 nan 8.310 nan 0.000 0.462 50 T N -0.266 114.262 114.554 -0.045 0.000 3.085 50 T HA 0.108 3.555 4.350 -1.506 0.000 0.263 50 T C 1.321 175.875 174.700 -0.244 0.000 1.127 50 T CA 0.557 62.558 62.100 -0.165 0.000 1.103 50 T CB -0.118 68.633 68.868 -0.195 0.000 0.921 50 T HN 0.363 nan 8.240 nan 0.000 0.510 51 Q N 0.353 120.077 119.800 -0.128 0.000 2.246 51 Q HA 0.377 3.813 4.340 -1.506 0.000 0.222 51 Q C 0.989 177.002 176.000 0.022 0.000 0.851 51 Q CA 0.031 55.812 55.803 -0.036 0.000 0.945 51 Q CB 0.951 29.699 28.738 0.016 0.000 1.122 51 Q HN 0.643 nan 8.270 nan 0.000 0.508 52 G N 2.291 111.083 108.800 -0.014 0.000 2.326 52 G HA2 -0.241 2.816 3.960 -1.506 0.000 0.286 52 G HA3 -0.241 2.816 3.960 -1.506 0.000 0.286 52 G C 0.317 175.238 174.900 0.034 0.000 1.096 52 G CA 0.646 45.744 45.100 -0.003 0.000 1.003 52 G HN 0.353 nan 8.290 nan 0.000 0.503 53 T N -3.581 110.987 114.554 0.024 0.000 3.339 53 T HA 0.470 3.917 4.350 -1.506 0.000 0.292 53 T C 1.729 176.387 174.700 -0.071 0.000 1.012 53 T CA 0.642 62.726 62.100 -0.026 0.000 0.937 53 T CB 0.889 69.720 68.868 -0.062 0.000 1.164 53 T HN 0.398 nan 8.240 nan 0.000 0.509 54 V N 1.439 121.340 119.914 -0.023 0.000 2.379 54 V HA -0.002 3.214 4.120 -1.506 0.000 0.245 54 V C 3.139 179.139 176.094 -0.157 0.000 1.044 54 V CA 1.909 64.103 62.300 -0.178 0.000 1.036 54 V CB -1.190 30.453 31.823 -0.300 0.000 0.664 54 V HN 0.702 nan 8.190 nan 0.000 0.453 55 A N -0.160 122.670 122.820 0.016 0.000 2.024 55 A HA -0.303 3.114 4.320 -1.506 0.000 0.220 55 A C 2.241 179.821 177.584 -0.007 0.000 1.164 55 A CA 2.016 54.095 52.037 0.070 0.000 0.643 55 A CB -0.582 18.497 19.000 0.130 0.000 0.806 55 A HN 0.672 nan 8.150 nan 0.000 0.451 56 E N -0.064 120.099 120.200 -0.063 0.000 2.209 56 E HA -0.154 3.292 4.350 -1.506 0.000 0.196 56 E C 1.605 178.121 176.600 -0.140 0.000 0.993 56 E CA 1.839 58.184 56.400 -0.091 0.000 0.819 56 E CB -0.072 29.560 29.700 -0.115 0.000 0.745 56 E HN 0.621 nan 8.360 nan 0.000 0.477 57 V N -2.785 116.997 119.914 -0.220 0.000 3.572 57 V HA 0.165 3.382 4.120 -1.506 0.000 0.260 57 V C 1.654 177.717 176.094 -0.053 0.000 1.324 57 V CA 0.026 62.175 62.300 -0.251 0.000 1.068 57 V CB 0.155 31.538 31.823 -0.732 0.000 0.837 57 V HN 0.140 nan 8.190 nan 0.000 0.450 58 L N 1.366 122.556 121.223 -0.056 0.000 2.664 58 L HA 0.727 4.163 4.340 -1.506 0.000 0.233 58 L C 1.177 178.155 176.870 0.180 0.000 1.113 58 L CA 0.595 55.476 54.840 0.068 0.000 0.896 58 L CB 0.012 42.009 42.059 -0.104 0.000 1.163 58 L HN 0.640 nan 8.230 nan 0.000 0.497 59 G N 1.660 110.543 108.800 0.138 0.000 2.631 59 G HA2 -0.229 2.827 3.960 -1.506 0.000 0.504 59 G HA3 -0.229 2.827 3.960 -1.506 0.000 0.504 59 G C 0.588 175.591 174.900 0.173 0.000 1.306 59 G CA -0.054 45.134 45.100 0.147 0.000 0.897 59 G HN 0.092 nan 8.290 nan 0.000 0.520 60 K N -0.017 120.448 120.400 0.108 0.000 2.211 60 K HA -0.100 3.316 4.320 -1.506 0.000 0.204 60 K C 1.429 178.059 176.600 0.050 0.000 1.047 60 K CA 2.550 58.882 56.287 0.076 0.000 0.935 60 K CB -0.560 31.965 32.500 0.042 0.000 0.728 60 K HN 0.451 nan 8.250 nan 0.000 0.452 61 D N 0.243 120.656 120.400 0.022 0.000 2.265 61 D HA -0.108 3.629 4.640 -1.506 0.000 0.208 61 D C 0.596 176.664 176.300 -0.386 0.000 0.977 61 D CA 0.884 54.766 54.000 -0.197 0.000 0.871 61 D CB -0.196 40.418 40.800 -0.310 0.000 0.925 61 D HN 0.353 nan 8.370 nan 0.000 0.485 62 F N -0.804 119.167 119.950 0.035 0.000 2.668 62 F HA 0.132 3.754 4.527 -1.509 0.000 0.301 62 F C 1.781 177.659 175.800 0.131 0.000 1.106 62 F CA -0.235 57.810 58.000 0.074 0.000 1.289 62 F CB 0.319 39.332 39.000 0.021 0.000 1.006 62 F HN -0.228 nan 8.300 nan 0.000 0.535 63 V N 0.316 120.343 119.914 0.187 0.000 2.307 63 V HA -0.287 2.930 4.120 -1.506 0.000 0.245 63 V C 2.584 178.748 176.094 0.116 0.000 1.045 63 V CA 1.941 64.321 62.300 0.133 0.000 1.024 63 V CB -0.369 31.498 31.823 0.074 0.000 0.651 63 V HN 0.319 nan 8.190 nan 0.000 0.449 64 K N -0.345 120.113 120.400 0.096 0.000 2.057 64 K HA -0.232 3.185 4.320 -1.506 0.000 0.207 64 K C 2.165 178.826 176.600 0.101 0.000 1.049 64 K CA 1.914 58.244 56.287 0.071 0.000 0.931 64 K CB -0.331 32.196 32.500 0.045 0.000 0.714 64 K HN 0.376 nan 8.250 nan 0.000 0.440 65 F N 2.527 122.502 119.950 0.041 0.000 2.069 65 F HA -0.277 3.343 4.527 -1.512 0.000 0.298 65 F C 1.712 177.550 175.800 0.064 0.000 1.113 65 F CA 2.089 60.130 58.000 0.069 0.000 1.214 65 F CB -0.408 38.690 39.000 0.162 0.000 0.978 65 F HN 0.131 nan 8.300 nan 0.000 0.474 66 D N 0.513 120.981 120.400 0.114 0.000 2.123 66 D HA -0.185 3.552 4.640 -1.506 0.000 0.196 66 D C 2.216 178.458 176.300 -0.097 0.000 0.992 66 D CA 1.608 55.593 54.000 -0.024 0.000 0.833 66 D CB -0.348 40.514 40.800 0.104 0.000 0.954 66 D HN 0.390 nan 8.370 nan 0.000 0.455 67 K N 0.364 120.740 120.400 -0.040 0.000 2.026 67 K HA -0.117 3.299 4.320 -1.506 0.000 0.208 67 K C 1.685 178.241 176.600 -0.073 0.000 1.048 67 K CA 1.076 57.339 56.287 -0.040 0.000 0.929 67 K CB 0.003 32.496 32.500 -0.012 0.000 0.713 67 K HN 0.057 nan 8.250 nan 0.000 0.439 68 D N 0.967 121.301 120.400 -0.110 0.000 2.123 68 D HA -0.160 3.576 4.640 -1.506 0.000 0.196 68 D C 1.880 178.081 176.300 -0.164 0.000 0.992 68 D CA 0.953 54.879 54.000 -0.124 0.000 0.833 68 D CB -0.095 40.628 40.800 -0.128 0.000 0.954 68 D HN 0.083 nan 8.370 nan 0.000 0.455 69 I N 0.956 121.344 120.570 -0.303 0.000 2.142 69 I HA -0.202 3.064 4.170 -1.506 0.000 0.240 69 I C 2.365 178.488 176.117 0.010 0.000 1.078 69 I CA 1.095 62.245 61.300 -0.250 0.000 1.343 69 I CB -0.725 37.023 38.000 -0.421 0.000 1.046 69 I HN 0.044 nan 8.210 nan 0.000 0.405 70 R N 0.434 120.951 120.500 0.027 0.000 2.096 70 R HA -0.125 3.312 4.340 -1.506 0.000 0.235 70 R C 2.282 178.614 176.300 0.054 0.000 1.127 70 R CA 0.993 57.149 56.100 0.094 0.000 0.968 70 R CB -0.357 29.939 30.300 -0.006 0.000 0.861 70 R HN 0.397 nan 8.270 nan 0.000 0.440 71 R N 0.345 120.864 120.500 0.031 0.000 2.237 71 R HA -0.040 3.396 4.340 -1.506 0.000 0.219 71 R C 1.570 177.924 176.300 0.090 0.000 1.080 71 R CA 0.735 56.863 56.100 0.047 0.000 0.995 71 R CB -0.242 30.071 30.300 0.022 0.000 0.875 71 R HN 0.349 nan 8.270 nan 0.000 0.462 72 N N -0.213 118.552 118.700 0.109 0.000 2.336 72 N HA -0.039 3.798 4.740 -1.506 0.000 0.189 72 N C -0.897 174.757 175.510 0.240 0.000 1.113 72 N CA -0.008 53.116 53.050 0.123 0.000 0.858 72 N CB 0.472 38.984 38.487 0.043 0.000 0.970 72 N HN 0.080 nan 8.380 nan 0.000 0.471 73 Y N -2.769 117.573 120.300 0.069 0.000 2.705 73 Y HA 0.484 4.134 4.550 -1.500 0.000 0.332 73 Y C -2.110 173.927 175.900 0.227 0.000 1.221 73 Y CA -1.645 56.527 58.100 0.120 0.000 1.059 73 Y CB 0.412 38.910 38.460 0.062 0.000 1.298 73 Y HN -0.113 nan 8.280 nan 0.000 0.459 74 W N 5.253 126.452 121.300 -0.169 0.000 2.516 74 W HA 0.343 4.098 4.660 -1.509 0.000 0.293 74 W C -2.446 173.943 176.519 -0.218 0.000 1.006 74 W CA -2.203 54.993 57.345 -0.248 0.000 1.483 74 W CB 2.078 31.490 29.460 -0.081 0.000 1.316 74 W HN 0.530 nan 8.180 nan 0.000 0.411 75 P HA -0.218 nan 4.420 nan 0.000 0.215 75 P C 1.169 178.443 177.300 -0.042 0.000 1.157 75 P CA 1.882 64.875 63.100 -0.179 0.000 0.874 75 P CB 0.400 31.890 31.700 -0.351 0.000 0.790 76 D N -0.561 119.698 120.400 -0.234 0.000 2.182 76 D HA -0.130 3.606 4.640 -1.506 0.000 0.201 76 D C 1.975 178.352 176.300 0.127 0.000 0.986 76 D CA 1.569 55.531 54.000 -0.064 0.000 0.847 76 D CB -0.747 40.027 40.800 -0.043 0.000 0.942 76 D HN 0.137 nan 8.370 nan 0.000 0.467 77 A N 0.872 123.856 122.820 0.273 0.000 1.930 77 A HA -0.123 3.294 4.320 -1.506 0.000 0.217 77 A C 2.156 179.867 177.584 0.212 0.000 1.175 77 A CA 0.694 52.890 52.037 0.265 0.000 0.627 77 A CB -0.348 18.843 19.000 0.317 0.000 0.815 77 A HN 0.093 nan 8.150 nan 0.000 0.443 78 I N -0.087 120.640 120.570 0.262 0.000 2.252 78 I HA -0.186 3.080 4.170 -1.506 0.000 0.245 78 I C 2.530 178.802 176.117 0.257 0.000 1.102 78 I CA 1.357 62.823 61.300 0.277 0.000 1.385 78 I CB -1.330 36.902 38.000 0.386 0.000 1.064 78 I HN 0.359 nan 8.210 nan 0.000 0.414 79 R N 0.719 121.367 120.500 0.247 0.000 2.091 79 R HA -0.131 3.305 4.340 -1.506 0.000 0.238 79 R C 2.353 178.716 176.300 0.104 0.000 1.136 79 R CA 1.549 57.740 56.100 0.151 0.000 0.959 79 R CB -0.410 29.887 30.300 -0.005 0.000 0.856 79 R HN 0.362 nan 8.270 nan 0.000 0.437 80 A N 1.178 124.056 122.820 0.098 0.000 1.933 80 A HA -0.227 3.190 4.320 -1.506 0.000 0.218 80 A C 2.053 179.683 177.584 0.077 0.000 1.175 80 A CA 1.264 53.349 52.037 0.078 0.000 0.628 80 A CB -0.374 18.675 19.000 0.081 0.000 0.814 80 A HN 0.341 nan 8.150 nan 0.000 0.444 81 Q N -0.530 119.326 119.800 0.093 0.000 2.084 81 Q HA -0.119 3.318 4.340 -1.506 0.000 0.202 81 Q C 2.006 178.046 176.000 0.066 0.000 0.978 81 Q CA 1.613 57.462 55.803 0.076 0.000 0.844 81 Q CB -0.335 28.454 28.738 0.085 0.000 0.898 81 Q HN 0.753 nan 8.270 nan 0.000 0.426 82 I N 0.457 121.077 120.570 0.083 0.000 2.226 82 I HA -0.249 3.017 4.170 -1.506 0.000 0.245 82 I C 2.317 178.469 176.117 0.059 0.000 1.100 82 I CA 0.869 62.213 61.300 0.073 0.000 1.374 82 I CB -0.366 37.699 38.000 0.107 0.000 1.057 82 I HN 0.156 nan 8.210 nan 0.000 0.413 83 A N 0.587 123.443 122.820 0.059 0.000 2.070 83 A HA -0.031 3.386 4.320 -1.506 0.000 0.220 83 A C 2.288 179.895 177.584 0.038 0.000 1.159 83 A CA 1.613 53.677 52.037 0.046 0.000 0.656 83 A CB -0.527 18.497 19.000 0.040 0.000 0.800 83 A HN 0.438 nan 8.150 nan 0.000 0.453 84 A N -0.838 122.005 122.820 0.039 0.000 2.275 84 A HA 0.489 3.906 4.320 -1.506 0.000 0.212 84 A C 0.775 178.375 177.584 0.028 0.000 1.201 84 A CA -0.326 51.730 52.037 0.032 0.000 0.843 84 A CB -0.290 18.729 19.000 0.032 0.000 0.873 84 A HN 0.421 nan 8.150 nan 0.000 0.492 85 L N 1.159 122.399 121.223 0.028 0.000 2.464 85 L HA 0.211 3.648 4.340 -1.506 0.000 0.264 85 L C 1.134 178.019 176.870 0.024 0.000 1.199 85 L CA -0.381 54.472 54.840 0.022 0.000 0.818 85 L CB 0.884 42.953 42.059 0.018 0.000 1.102 85 L HN 0.407 nan 8.230 nan 0.000 0.473 86 S N 0.881 116.594 115.700 0.021 0.000 2.614 86 S HA 0.258 3.824 4.470 -1.506 0.000 0.265 86 S C -1.915 172.704 174.600 0.031 0.000 1.303 86 S CA -1.150 57.065 58.200 0.025 0.000 1.000 86 S CB 1.096 64.309 63.200 0.023 0.000 0.935 86 S HN 0.399 nan 8.310 nan 0.000 0.551 87 P HA -0.115 nan 4.420 nan 0.000 0.216 87 P C 1.445 178.781 177.300 0.060 0.000 1.153 87 P CA 1.306 64.433 63.100 0.044 0.000 0.858 87 P CB 0.035 31.757 31.700 0.036 0.000 0.789 88 E N -0.129 120.104 120.200 0.056 0.000 2.051 88 E HA -0.193 3.254 4.350 -1.506 0.000 0.192 88 E C 1.616 178.248 176.600 0.054 0.000 0.991 88 E CA 1.618 58.060 56.400 0.069 0.000 0.799 88 E CB -0.883 28.854 29.700 0.061 0.000 0.748 88 E HN 0.129 nan 8.360 nan 0.000 0.449 89 D N -0.597 119.818 120.400 0.025 0.000 2.123 89 D HA -0.132 3.604 4.640 -1.506 0.000 0.200 89 D C 1.818 178.109 176.300 -0.015 0.000 0.976 89 D CA 1.047 55.040 54.000 -0.013 0.000 0.831 89 D CB -0.321 40.467 40.800 -0.020 0.000 0.974 89 D HN 0.223 nan 8.370 nan 0.000 0.469 90 M N 0.834 120.449 119.600 0.024 0.000 2.149 90 M HA -0.110 3.466 4.480 -1.506 0.000 0.261 90 M C 1.906 178.258 176.300 0.088 0.000 1.064 90 M CA 1.215 56.543 55.300 0.047 0.000 1.102 90 M CB -0.430 32.208 32.600 0.064 0.000 1.369 90 M HN -0.232 nan 8.290 nan 0.000 0.408 91 S N 0.368 116.144 115.700 0.126 0.000 2.400 91 S HA -0.115 3.452 4.470 -1.506 0.000 0.232 91 S C 1.851 176.552 174.600 0.169 0.000 1.025 91 S CA 1.550 59.898 58.200 0.246 0.000 0.993 91 S CB -0.640 62.725 63.200 0.275 0.000 0.808 91 S HN 0.595 nan 8.310 nan 0.000 0.478 92 I N 1.184 121.731 120.570 -0.040 0.000 2.142 92 I HA -0.198 3.069 4.170 -1.506 0.000 0.240 92 I C 2.072 178.055 176.117 -0.223 0.000 1.078 92 I CA 1.255 62.320 61.300 -0.391 0.000 1.343 92 I CB -0.400 37.200 38.000 -0.668 0.000 1.046 92 I HN 0.251 nan 8.210 nan 0.000 0.405 93 L N -0.198 120.951 121.223 -0.125 0.000 2.072 93 L HA -0.202 3.235 4.340 -1.506 0.000 0.205 93 L C 2.646 179.566 176.870 0.084 0.000 1.079 93 L CA 1.119 55.928 54.840 -0.051 0.000 0.752 93 L CB -0.609 41.424 42.059 -0.043 0.000 0.906 93 L HN 0.263 nan 8.230 nan 0.000 0.436 94 Q N 0.606 120.496 119.800 0.150 0.000 2.046 94 Q HA -0.113 3.323 4.340 -1.506 0.000 0.200 94 Q C 2.128 178.261 176.000 0.223 0.000 0.975 94 Q CA 1.988 57.944 55.803 0.255 0.000 0.836 94 Q CB -0.581 28.373 28.738 0.361 0.000 0.896 94 Q HN 0.381 nan 8.270 nan 0.000 0.428 95 G N -0.711 108.135 108.800 0.077 0.000 2.446 95 G HA2 -0.329 2.727 3.960 -1.506 0.000 0.217 95 G HA3 -0.329 2.727 3.960 -1.506 0.000 0.217 95 G C 1.292 176.078 174.900 -0.189 0.000 1.168 95 G CA 0.973 45.799 45.100 -0.457 0.000 0.771 95 G HN 0.475 nan 8.290 nan 0.000 0.551 96 Y N 1.969 122.206 120.300 -0.104 0.000 2.097 96 Y HA -0.105 3.542 4.550 -1.505 0.000 0.282 96 Y C 3.033 178.823 175.900 -0.182 0.000 1.152 96 Y CA 1.767 59.787 58.100 -0.132 0.000 1.136 96 Y CB -0.524 37.856 38.460 -0.134 0.000 0.975 96 Y HN 0.257 nan 8.280 nan 0.000 0.498 97 A N -0.038 122.891 122.820 0.183 0.000 1.908 97 A HA -0.213 3.203 4.320 -1.506 0.000 0.218 97 A C 1.968 179.565 177.584 0.021 0.000 1.181 97 A CA 2.052 54.182 52.037 0.155 0.000 0.627 97 A CB -0.900 18.249 19.000 0.249 0.000 0.818 97 A HN 0.549 nan 8.150 nan 0.000 0.445 98 D N -0.325 120.074 120.400 -0.001 0.000 2.144 98 D HA -0.093 3.644 4.640 -1.506 0.000 0.199 98 D C 2.061 178.101 176.300 -0.433 0.000 0.984 98 D CA 1.489 55.475 54.000 -0.024 0.000 0.834 98 D CB -0.727 40.220 40.800 0.246 0.000 0.955 98 D HN 0.450 nan 8.370 nan 0.000 0.465 99 G N 0.590 108.896 108.800 -0.824 0.000 2.402 99 G HA2 -0.218 2.839 3.960 -1.506 0.000 0.216 99 G HA3 -0.218 2.839 3.960 -1.506 0.000 0.216 99 G C 1.608 176.228 174.900 -0.467 0.000 1.162 99 G CA 0.445 44.848 45.100 -1.161 0.000 0.777 99 G HN 0.108 nan 8.290 nan 0.000 0.539 100 M N 1.060 120.425 119.600 -0.392 0.000 2.065 100 M HA -0.083 3.494 4.480 -1.506 0.000 0.259 100 M C 2.398 178.622 176.300 -0.127 0.000 1.069 100 M CA 1.193 56.298 55.300 -0.325 0.000 1.110 100 M CB -1.125 31.186 32.600 -0.482 0.000 1.328 100 M HN 0.155 nan 8.290 nan 0.000 0.405 101 N N 0.755 119.416 118.700 -0.065 0.000 2.149 101 N HA -0.094 3.742 4.740 -1.506 0.000 0.188 101 N C 1.708 177.247 175.510 0.048 0.000 1.019 101 N CA 1.673 54.746 53.050 0.040 0.000 0.857 101 N CB -0.519 38.023 38.487 0.092 0.000 0.997 101 N HN 0.381 nan 8.380 nan 0.000 0.426 102 A N 0.552 123.401 122.820 0.048 0.000 1.902 102 A HA -0.160 3.256 4.320 -1.506 0.000 0.217 102 A C 2.090 179.788 177.584 0.191 0.000 1.181 102 A CA 1.045 53.185 52.037 0.172 0.000 0.623 102 A CB -0.962 18.205 19.000 0.278 0.000 0.818 102 A HN 0.560 nan 8.150 nan 0.000 0.443 103 W N 0.284 121.555 121.300 -0.049 0.000 2.453 103 W HA -0.074 3.683 4.660 -1.505 0.000 0.289 103 W C 1.730 178.176 176.519 -0.121 0.000 1.215 103 W CA 1.281 58.510 57.345 -0.193 0.000 1.297 103 W CB -0.121 29.043 29.460 -0.493 0.000 1.113 103 W HN 0.318 nan 8.180 nan 0.000 0.551 104 I N 0.844 121.383 120.570 -0.050 0.000 2.286 104 I HA -0.327 2.939 4.170 -1.506 0.000 0.248 104 I C 1.992 178.011 176.117 -0.163 0.000 1.115 104 I CA 1.581 62.825 61.300 -0.093 0.000 1.392 104 I CB -0.567 37.450 38.000 0.027 0.000 1.065 104 I HN -0.192 nan 8.210 nan 0.000 0.418 105 D N 0.996 121.328 120.400 -0.113 0.000 2.117 105 D HA -0.153 3.583 4.640 -1.506 0.000 0.197 105 D C 2.196 178.382 176.300 -0.190 0.000 0.987 105 D CA 1.205 55.145 54.000 -0.100 0.000 0.829 105 D CB -0.129 40.656 40.800 -0.024 0.000 0.961 105 D HN 0.267 nan 8.370 nan 0.000 0.460 106 K N 0.316 120.528 120.400 -0.313 0.000 2.057 106 K HA -0.083 3.334 4.320 -1.506 0.000 0.207 106 K C 2.188 178.492 176.600 -0.494 0.000 1.049 106 K CA 0.623 56.642 56.287 -0.446 0.000 0.931 106 K CB -0.175 31.880 32.500 -0.741 0.000 0.714 106 K HN -0.014 nan 8.250 nan 0.000 0.440 107 V N 2.426 121.978 119.914 -0.603 0.000 2.287 107 V HA -0.271 2.945 4.120 -1.506 0.000 0.248 107 V C 1.706 177.651 176.094 -0.248 0.000 1.053 107 V CA 1.804 63.856 62.300 -0.413 0.000 1.027 107 V CB -0.497 31.128 31.823 -0.331 0.000 0.646 107 V HN 0.362 nan 8.190 nan 0.000 0.447 108 N N -0.315 118.257 118.700 -0.213 0.000 2.453 108 N HA -0.090 3.746 4.740 -1.506 0.000 0.183 108 N C 1.742 177.183 175.510 -0.116 0.000 1.041 108 N CA 1.453 54.415 53.050 -0.148 0.000 0.900 108 N CB -0.136 38.280 38.487 -0.119 0.000 0.961 108 N HN 0.495 nan 8.380 nan 0.000 0.443 109 T N 0.081 114.555 114.554 -0.132 0.000 2.976 109 T HA 0.068 3.515 4.350 -1.506 0.000 0.257 109 T C 0.425 175.069 174.700 -0.092 0.000 1.051 109 T CA 0.662 62.703 62.100 -0.098 0.000 1.141 109 T CB 0.063 68.872 68.868 -0.099 0.000 0.881 109 T HN 0.222 nan 8.240 nan 0.000 0.461 110 N N 0.957 119.585 118.700 -0.120 0.000 2.723 110 N HA 0.248 4.085 4.740 -1.506 0.000 0.290 110 N C -2.392 173.064 175.510 -0.091 0.000 1.882 110 N CA -1.149 51.845 53.050 -0.093 0.000 0.851 110 N CB 1.745 40.178 38.487 -0.090 0.000 1.234 110 N HN 0.107 nan 8.380 nan 0.000 0.491 111 P HA -0.188 nan 4.420 nan 0.000 0.218 111 P C 1.368 178.648 177.300 -0.033 0.000 1.149 111 P CA 1.107 64.168 63.100 -0.065 0.000 0.817 111 P CB 0.277 31.941 31.700 -0.059 0.000 0.785 112 E N 0.527 120.710 120.200 -0.028 0.000 2.171 112 E HA -0.199 3.248 4.350 -1.506 0.000 0.197 112 E C 1.168 177.765 176.600 -0.005 0.000 0.997 112 E CA 2.530 58.922 56.400 -0.014 0.000 0.810 112 E CB -1.629 28.064 29.700 -0.013 0.000 0.738 112 E HN 0.375 nan 8.360 nan 0.000 0.467 113 T N -2.554 111.995 114.554 -0.007 0.000 2.955 113 T HA 0.298 3.744 4.350 -1.506 0.000 0.251 113 T C 1.975 176.691 174.700 0.026 0.000 1.002 113 T CA -0.121 61.985 62.100 0.010 0.000 0.970 113 T CB -0.249 68.626 68.868 0.012 0.000 1.091 113 T HN 0.121 nan 8.240 nan 0.000 0.495 114 L N 0.257 121.483 121.223 0.004 0.000 2.590 114 L HA 0.491 3.927 4.340 -1.506 0.000 0.227 114 L C 0.358 177.258 176.870 0.050 0.000 1.099 114 L CA -0.317 54.541 54.840 0.031 0.000 0.872 114 L CB 0.182 42.195 42.059 -0.078 0.000 1.088 114 L HN 0.201 nan 8.230 nan 0.000 0.479 115 L N 2.850 124.085 121.223 0.020 0.000 2.369 115 L HA 0.316 3.753 4.340 -1.506 0.000 0.279 115 L C -2.114 174.836 176.870 0.134 0.000 1.108 115 L CA -1.458 53.412 54.840 0.050 0.000 0.852 115 L CB 0.042 42.102 42.059 0.002 0.000 1.169 115 L HN -0.201 nan 8.230 nan 0.000 0.452 116 P HA -0.008 nan 4.420 nan 0.000 0.265 116 P C 0.237 177.595 177.300 0.096 0.000 1.193 116 P CA 0.033 63.245 63.100 0.187 0.000 0.765 116 P CB 0.502 32.361 31.700 0.264 0.000 0.823 117 K N 2.737 123.135 120.400 -0.004 0.000 2.160 117 K HA -0.286 3.130 4.320 -1.506 0.000 0.206 117 K C 1.425 177.933 176.600 -0.154 0.000 1.047 117 K CA 1.724 57.978 56.287 -0.054 0.000 0.930 117 K CB -0.018 32.448 32.500 -0.057 0.000 0.720 117 K HN 0.345 nan 8.250 nan 0.000 0.450 118 Q N -0.294 119.293 119.800 -0.355 0.000 2.181 118 Q HA -0.142 3.295 4.340 -1.506 0.000 0.205 118 Q C 1.717 177.371 176.000 -0.577 0.000 0.980 118 Q CA 1.763 57.162 55.803 -0.672 0.000 0.862 118 Q CB -0.264 27.495 28.738 -1.631 0.000 0.905 118 Q HN 0.300 nan 8.270 nan 0.000 0.429 119 F N 0.452 120.209 119.950 -0.322 0.000 2.134 119 F HA -0.169 3.455 4.527 -1.505 0.000 0.299 119 F C 1.686 177.404 175.800 -0.137 0.000 1.097 119 F CA 1.323 59.167 58.000 -0.260 0.000 1.264 119 F CB -0.483 38.377 39.000 -0.233 0.000 1.001 119 F HN 0.173 nan 8.300 nan 0.000 0.479 120 N N -0.946 117.791 118.700 0.062 0.000 2.106 120 N HA -0.144 3.692 4.740 -1.506 0.000 0.188 120 N C 1.683 177.193 175.510 -0.000 0.000 1.029 120 N CA 1.694 54.764 53.050 0.033 0.000 0.848 120 N CB -0.351 38.141 38.487 0.008 0.000 1.007 120 N HN 0.117 nan 8.380 nan 0.000 0.423 121 T N 0.346 114.860 114.554 -0.068 0.000 2.684 121 T HA -0.104 3.343 4.350 -1.506 0.000 0.267 121 T C 1.109 175.691 174.700 -0.197 0.000 1.036 121 T CA 1.184 63.179 62.100 -0.176 0.000 1.148 121 T CB -0.338 68.350 68.868 -0.301 0.000 0.863 121 T HN 0.183 nan 8.240 nan 0.000 0.436 122 F N 0.817 120.758 119.950 -0.015 0.000 2.773 122 F HA 0.365 3.990 4.527 -1.504 0.000 0.304 122 F C 1.756 177.734 175.800 0.296 0.000 1.129 122 F CA -0.141 57.957 58.000 0.164 0.000 1.378 122 F CB -0.402 38.790 39.000 0.320 0.000 1.095 122 F HN 0.274 nan 8.300 nan 0.000 0.565 123 G N 1.246 110.235 108.800 0.315 0.000 2.246 123 G HA2 -0.302 2.754 3.960 -1.506 0.000 0.273 123 G HA3 -0.302 2.754 3.960 -1.506 0.000 0.273 123 G C -0.190 174.969 174.900 0.432 0.000 1.055 123 G CA 0.524 45.801 45.100 0.295 0.000 0.851 123 G HN 0.494 nan 8.290 nan 0.000 0.500 124 F N -2.047 118.060 119.950 0.261 0.000 2.741 124 F HA 0.849 4.471 4.527 -1.508 0.000 0.313 124 F C -0.286 175.674 175.800 0.267 0.000 1.153 124 F CA -0.816 57.324 58.000 0.234 0.000 0.931 124 F CB 0.881 40.014 39.000 0.223 0.000 1.335 124 F HN 0.550 nan 8.300 nan 0.000 0.460 125 T N -0.642 113.998 114.554 0.145 0.000 2.908 125 T HA 0.787 4.233 4.350 -1.506 0.000 0.290 125 T C -3.160 171.456 174.700 -0.140 0.000 1.034 125 T CA -2.275 59.708 62.100 -0.195 0.000 1.010 125 T CB 1.797 70.591 68.868 -0.123 0.000 1.068 125 T HN 0.550 nan 8.240 nan 0.000 0.481 126 P HA 0.423 nan 4.420 nan 0.000 0.275 126 P C -0.657 176.639 177.300 -0.008 0.000 1.227 126 P CA -0.589 62.403 63.100 -0.180 0.000 0.781 126 P CB 0.585 32.076 31.700 -0.348 0.000 0.906 127 K N 1.814 122.272 120.400 0.098 0.000 2.258 127 K HA 0.481 3.898 4.320 -1.506 0.000 0.236 127 K C 0.444 177.139 176.600 0.159 0.000 1.008 127 K CA -0.911 55.426 56.287 0.083 0.000 0.869 127 K CB 1.531 34.061 32.500 0.050 0.000 1.171 127 K HN 0.309 nan 8.250 nan 0.000 0.447 128 R N 0.134 120.724 120.500 0.150 0.000 2.801 128 R HA 0.106 3.542 4.340 -1.506 0.000 0.273 128 R C -0.618 175.843 176.300 0.269 0.000 1.080 128 R CA 0.127 56.379 56.100 0.252 0.000 1.197 128 R CB 0.286 30.686 30.300 0.166 0.000 1.109 128 R HN 0.413 nan 8.270 nan 0.000 0.535 129 W N 0.209 121.547 121.300 0.065 0.000 2.719 129 W HA 0.310 4.064 4.660 -1.511 0.000 0.352 129 W C -0.202 176.373 176.519 0.093 0.000 1.085 129 W CA -0.616 56.778 57.345 0.081 0.000 1.187 129 W CB 1.078 30.587 29.460 0.082 0.000 1.417 129 W HN 0.559 nan 8.180 nan 0.000 0.557 130 E N 0.547 120.933 120.200 0.310 0.000 2.392 130 E HA 0.509 3.955 4.350 -1.506 0.000 0.269 130 E C -2.363 174.393 176.600 0.260 0.000 0.924 130 E CA -1.992 54.556 56.400 0.247 0.000 0.784 130 E CB 2.458 32.268 29.700 0.183 0.000 1.292 130 E HN -0.075 nan 8.360 nan 0.000 0.447 131 P HA -0.191 nan 4.420 nan 0.000 0.217 131 P C 0.926 178.323 177.300 0.161 0.000 1.151 131 P CA 1.147 64.346 63.100 0.164 0.000 0.849 131 P CB -0.060 31.724 31.700 0.140 0.000 0.787 132 F N 1.058 121.043 119.950 0.058 0.000 2.126 132 F HA -0.218 3.409 4.527 -1.500 0.000 0.299 132 F C 1.636 177.458 175.800 0.037 0.000 1.096 132 F CA 1.745 59.770 58.000 0.042 0.000 1.255 132 F CB -0.701 38.317 39.000 0.029 0.000 0.997 132 F HN -0.148 nan 8.300 nan 0.000 0.479 133 D N 0.249 120.679 120.400 0.049 0.000 2.117 133 D HA -0.159 3.578 4.640 -1.506 0.000 0.197 133 D C 2.573 178.879 176.300 0.010 0.000 0.987 133 D CA 1.741 55.676 54.000 -0.108 0.000 0.829 133 D CB -0.715 39.996 40.800 -0.149 0.000 0.961 133 D HN 0.293 nan 8.370 nan 0.000 0.460 134 V N 1.719 121.723 119.914 0.150 0.000 2.295 134 V HA -0.239 2.977 4.120 -1.506 0.000 0.246 134 V C 2.619 178.647 176.094 -0.110 0.000 1.049 134 V CA 1.837 64.152 62.300 0.025 0.000 1.024 134 V CB -0.880 30.852 31.823 -0.152 0.000 0.648 134 V HN 0.181 nan 8.190 nan 0.000 0.447 135 A N -0.490 122.252 122.820 -0.130 0.000 1.902 135 A HA -0.223 3.193 4.320 -1.506 0.000 0.217 135 A C 2.191 179.698 177.584 -0.129 0.000 1.181 135 A CA 2.026 53.988 52.037 -0.125 0.000 0.623 135 A CB -0.492 18.448 19.000 -0.100 0.000 0.818 135 A HN 0.407 nan 8.150 nan 0.000 0.443 136 M N -0.340 119.071 119.600 -0.315 0.000 2.358 136 M HA -0.049 3.528 4.480 -1.506 0.000 0.264 136 M C 1.887 178.068 176.300 -0.199 0.000 1.064 136 M CA 0.805 55.888 55.300 -0.362 0.000 1.093 136 M CB -1.085 31.130 32.600 -0.641 0.000 1.401 136 M HN 0.315 nan 8.290 nan 0.000 0.440 137 I N -0.705 119.810 120.570 -0.092 0.000 2.226 137 I HA -0.292 2.974 4.170 -1.506 0.000 0.245 137 I C 2.394 178.508 176.117 -0.004 0.000 1.100 137 I CA 1.468 62.757 61.300 -0.017 0.000 1.374 137 I CB -1.216 36.821 38.000 0.062 0.000 1.057 137 I HN 0.181 nan 8.210 nan 0.000 0.413 138 F N 1.374 121.252 119.950 -0.120 0.000 2.098 138 F HA -0.146 3.485 4.527 -1.492 0.000 0.294 138 F C 2.482 178.231 175.800 -0.084 0.000 1.107 138 F CA 1.412 59.357 58.000 -0.091 0.000 1.234 138 F CB -0.436 38.503 39.000 -0.103 0.000 1.002 138 F HN -0.214 nan 8.300 nan 0.000 0.472 139 V N 0.567 120.461 119.914 -0.034 0.000 2.287 139 V HA -0.283 2.933 4.120 -1.506 0.000 0.248 139 V C 2.649 178.600 176.094 -0.238 0.000 1.053 139 V CA 2.126 64.341 62.300 -0.142 0.000 1.027 139 V CB -1.655 30.124 31.823 -0.073 0.000 0.646 139 V HN 0.574 nan 8.190 nan 0.000 0.447 140 G N -0.806 107.846 108.800 -0.246 0.000 2.572 140 G HA2 -0.127 2.930 3.960 -1.506 0.000 0.216 140 G HA3 -0.127 2.930 3.960 -1.506 0.000 0.216 140 G C 1.495 176.287 174.900 -0.181 0.000 1.133 140 G CA 1.281 46.236 45.100 -0.242 0.000 0.791 140 G HN 0.606 nan 8.290 nan 0.000 0.538 141 T N -3.871 110.577 114.554 -0.176 0.000 3.010 141 T HA 0.314 3.760 4.350 -1.506 0.000 0.257 141 T C 1.737 176.373 174.700 -0.107 0.000 1.020 141 T CA 0.490 62.519 62.100 -0.118 0.000 0.938 141 T CB 0.334 69.167 68.868 -0.058 0.000 1.049 141 T HN 0.081 nan 8.240 nan 0.000 0.522 142 M N 1.464 120.902 119.600 -0.270 0.000 2.971 142 M HA 0.668 4.245 4.480 -1.506 0.000 0.238 142 M C 2.244 178.408 176.300 -0.227 0.000 1.582 142 M CA 1.051 56.190 55.300 -0.268 0.000 1.223 142 M CB -0.475 31.688 32.600 -0.728 0.000 1.238 142 M HN 0.125 nan 8.290 nan 0.000 0.568 143 A N 0.842 123.451 122.820 -0.351 0.000 1.873 143 A HA -0.101 3.315 4.320 -1.506 0.000 0.215 143 A C 1.764 179.281 177.584 -0.113 0.000 1.186 143 A CA 2.071 54.001 52.037 -0.179 0.000 0.616 143 A CB -1.018 17.897 19.000 -0.141 0.000 0.823 143 A HN 0.645 nan 8.150 nan 0.000 0.442 144 N N -0.966 117.651 118.700 -0.140 0.000 2.409 144 N HA -0.060 3.777 4.740 -1.506 0.000 0.179 144 N C 1.676 177.090 175.510 -0.160 0.000 1.032 144 N CA 1.178 54.153 53.050 -0.124 0.000 0.898 144 N CB -0.291 38.117 38.487 -0.131 0.000 0.971 144 N HN 0.662 nan 8.380 nan 0.000 0.441 145 R N -0.866 119.506 120.500 -0.214 0.000 2.146 145 R HA 0.169 3.605 4.340 -1.506 0.000 0.206 145 R C 0.393 176.337 176.300 -0.593 0.000 1.049 145 R CA 0.581 56.429 56.100 -0.419 0.000 1.029 145 R CB 0.126 30.110 30.300 -0.527 0.000 0.949 145 R HN 0.021 nan 8.270 nan 0.000 0.471 146 F N -0.985 118.912 119.950 -0.088 0.000 2.688 146 F HA 0.343 4.857 4.527 -0.021 0.000 0.310 146 F C 0.875 176.636 175.800 -0.065 0.000 1.098 146 F CA -0.187 57.770 58.000 -0.072 0.000 1.228 146 F CB 1.382 40.338 39.000 -0.074 0.000 1.042 146 F HN -0.090 nan 8.300 nan 0.000 0.557 147 S N -0.757 114.969 115.700 0.043 0.000 3.082 147 S HA 0.116 3.683 4.470 -1.506 0.000 0.253 147 S C -0.401 174.197 174.600 -0.004 0.000 0.961 147 S CA -0.174 58.043 58.200 0.028 0.000 1.129 147 S CB -0.180 63.037 63.200 0.028 0.000 1.083 147 S HN 0.169 nan 8.310 nan 0.000 0.605 148 D N 1.180 121.563 120.400 -0.028 0.000 2.945 148 D HA 0.360 4.096 4.640 -1.506 0.000 0.366 148 D C -0.896 175.382 176.300 -0.037 0.000 1.352 148 D CA 0.026 54.008 54.000 -0.030 0.000 0.810 148 D CB 0.608 41.384 40.800 -0.040 0.000 1.170 148 D HN 0.082 nan 8.370 nan 0.000 0.461 149 S N 0.205 115.886 115.700 -0.031 0.000 2.429 149 S HA 0.651 4.217 4.470 -1.506 0.000 0.302 149 S C -0.353 174.231 174.600 -0.028 0.000 1.115 149 S CA -0.468 57.711 58.200 -0.036 0.000 1.095 149 S CB 1.600 64.778 63.200 -0.036 0.000 0.987 149 S HN 0.285 nan 8.310 nan 0.000 0.474 150 T N 0.730 115.268 114.554 -0.026 0.000 2.957 150 T HA 0.481 3.927 4.350 -1.506 0.000 0.336 150 T C -0.489 174.201 174.700 -0.016 0.000 1.462 150 T CA -0.502 61.586 62.100 -0.019 0.000 1.073 150 T CB 1.089 69.951 68.868 -0.010 0.000 1.319 150 T HN 0.479 nan 8.240 nan 0.000 0.485 151 S N 2.038 117.733 115.700 -0.009 0.000 3.021 151 S HA 0.285 3.852 4.470 -1.506 0.000 0.252 151 S C 0.910 175.520 174.600 0.018 0.000 0.996 151 S CA -0.391 57.808 58.200 -0.001 0.000 1.084 151 S CB 0.021 63.216 63.200 -0.008 0.000 1.021 151 S HN 0.765 nan 8.310 nan 0.000 0.566 152 E N 1.720 121.932 120.200 0.018 0.000 2.114 152 E HA -0.154 3.293 4.350 -1.506 0.000 0.199 152 E C 1.381 177.994 176.600 0.020 0.000 1.008 152 E CA 1.900 58.317 56.400 0.029 0.000 0.810 152 E CB -0.461 29.251 29.700 0.021 0.000 0.739 152 E HN 0.651 nan 8.360 nan 0.000 0.456 153 I N 1.383 121.959 120.570 0.010 0.000 2.142 153 I HA -0.263 3.004 4.170 -1.506 0.000 0.240 153 I C 1.970 178.092 176.117 0.008 0.000 1.078 153 I CA 1.100 62.402 61.300 0.003 0.000 1.343 153 I CB -0.286 37.714 38.000 0.000 0.000 1.046 153 I HN 0.006 nan 8.210 nan 0.000 0.405 154 D N 0.820 121.229 120.400 0.015 0.000 2.144 154 D HA -0.139 3.598 4.640 -1.506 0.000 0.199 154 D C 1.919 178.249 176.300 0.050 0.000 0.984 154 D CA 1.013 55.026 54.000 0.023 0.000 0.834 154 D CB -0.447 40.364 40.800 0.018 0.000 0.955 154 D HN 0.284 nan 8.370 nan 0.000 0.465 155 N N 0.666 119.411 118.700 0.075 0.000 2.104 155 N HA -0.139 3.697 4.740 -1.506 0.000 0.190 155 N C 1.842 177.389 175.510 0.061 0.000 1.024 155 N CA 0.353 53.507 53.050 0.174 0.000 0.853 155 N CB -0.540 38.091 38.487 0.240 0.000 1.008 155 N HN 0.169 nan 8.380 nan 0.000 0.424 156 L N 1.020 122.231 121.223 -0.019 0.000 2.046 156 L HA -0.032 3.405 4.340 -1.506 0.000 0.208 156 L C 2.040 178.869 176.870 -0.067 0.000 1.077 156 L CA 1.565 56.349 54.840 -0.094 0.000 0.747 156 L CB -0.990 41.032 42.059 -0.062 0.000 0.896 156 L HN 0.155 nan 8.230 nan 0.000 0.432 157 A N -0.780 122.028 122.820 -0.018 0.000 1.933 157 A HA -0.187 3.229 4.320 -1.506 0.000 0.218 157 A C 2.225 179.815 177.584 0.011 0.000 1.175 157 A CA 1.817 53.850 52.037 -0.006 0.000 0.628 157 A CB -0.964 18.039 19.000 0.004 0.000 0.814 157 A HN 0.493 nan 8.150 nan 0.000 0.444 158 L N -0.652 120.600 121.223 0.047 0.000 2.017 158 L HA -0.113 3.324 4.340 -1.506 0.000 0.208 158 L C 2.230 179.151 176.870 0.086 0.000 1.073 158 L CA 2.175 57.076 54.840 0.101 0.000 0.745 158 L CB -0.714 41.462 42.059 0.194 0.000 0.894 158 L HN 0.326 nan 8.230 nan 0.000 0.432 159 L N -0.721 120.481 121.223 -0.036 0.000 2.042 159 L HA -0.200 3.236 4.340 -1.506 0.000 0.210 159 L C 2.312 179.133 176.870 -0.082 0.000 1.076 159 L CA 2.527 57.247 54.840 -0.200 0.000 0.749 159 L CB -1.146 40.539 42.059 -0.624 0.000 0.893 159 L HN 0.395 nan 8.230 nan 0.000 0.432 160 T N -0.193 114.321 114.554 -0.066 0.000 2.708 160 T HA -0.154 3.292 4.350 -1.506 0.000 0.266 160 T C 1.912 176.612 174.700 0.000 0.000 1.037 160 T CA 1.404 63.483 62.100 -0.034 0.000 1.146 160 T CB -0.587 68.261 68.868 -0.033 0.000 0.865 160 T HN 0.535 nan 8.240 nan 0.000 0.435 161 A N 1.095 123.924 122.820 0.015 0.000 1.933 161 A HA 0.011 3.427 4.320 -1.506 0.000 0.218 161 A C 2.312 179.929 177.584 0.055 0.000 1.175 161 A CA 1.202 53.255 52.037 0.027 0.000 0.628 161 A CB -0.836 18.184 19.000 0.033 0.000 0.814 161 A HN 0.472 nan 8.150 nan 0.000 0.444 162 L N -0.883 120.405 121.223 0.108 0.000 2.056 162 L HA -0.176 3.261 4.340 -1.506 0.000 0.207 162 L C 2.588 179.583 176.870 0.208 0.000 1.078 162 L CA 1.586 56.559 54.840 0.221 0.000 0.749 162 L CB -0.387 41.822 42.059 0.250 0.000 0.901 162 L HN 0.343 nan 8.230 nan 0.000 0.433 163 K N -0.203 120.261 120.400 0.106 0.000 2.097 163 K HA -0.169 3.248 4.320 -1.506 0.000 0.206 163 K C 1.674 178.308 176.600 0.057 0.000 1.049 163 K CA 1.398 57.733 56.287 0.079 0.000 0.933 163 K CB -0.136 32.380 32.500 0.026 0.000 0.717 163 K HN 0.263 nan 8.250 nan 0.000 0.442 164 D N 0.619 121.036 120.400 0.027 0.000 2.144 164 D HA -0.144 3.592 4.640 -1.506 0.000 0.200 164 D C 1.773 178.053 176.300 -0.033 0.000 0.978 164 D CA 1.138 55.136 54.000 -0.002 0.000 0.833 164 D CB 0.064 40.857 40.800 -0.012 0.000 0.961 164 D HN 0.164 nan 8.370 nan 0.000 0.470 165 K N -0.608 119.750 120.400 -0.069 0.000 2.076 165 K HA -0.096 3.321 4.320 -1.506 0.000 0.204 165 K C 1.264 177.684 176.600 -0.299 0.000 1.051 165 K CA 0.886 57.030 56.287 -0.239 0.000 0.949 165 K CB 0.078 32.325 32.500 -0.423 0.000 0.726 165 K HN 0.137 nan 8.250 nan 0.000 0.443 166 Y N -0.410 119.900 120.300 0.018 0.000 2.444 166 Y HA 0.304 3.950 4.550 -1.506 0.000 0.249 166 Y C 0.650 176.560 175.900 0.017 0.000 1.134 166 Y CA 0.278 58.389 58.100 0.020 0.000 1.261 166 Y CB 1.422 39.898 38.460 0.028 0.000 1.143 166 Y HN 0.285 nan 8.280 nan 0.000 0.523 167 G N -0.506 108.383 108.800 0.148 0.000 2.619 167 G HA2 -0.155 2.901 3.960 -1.506 0.000 0.686 167 G HA3 -0.155 2.901 3.960 -1.506 0.000 0.686 167 G C 0.334 175.286 174.900 0.087 0.000 1.256 167 G CA -0.587 44.568 45.100 0.092 0.000 0.826 167 G HN -0.078 nan 8.290 nan 0.000 0.619 168 V N 1.198 121.143 119.914 0.052 0.000 2.214 168 V HA -0.218 2.999 4.120 -1.506 0.000 0.245 168 V C 3.320 179.438 176.094 0.040 0.000 1.047 168 V CA 3.814 66.136 62.300 0.038 0.000 0.998 168 V CB -1.187 30.649 31.823 0.022 0.000 0.633 168 V HN 1.744 nan 8.190 nan 0.000 0.446 169 S N -0.021 115.701 115.700 0.037 0.000 2.368 169 S HA -0.332 3.234 4.470 -1.506 0.000 0.225 169 S C 1.959 176.580 174.600 0.036 0.000 1.030 169 S CA 1.910 60.130 58.200 0.033 0.000 0.999 169 S CB -0.557 62.659 63.200 0.028 0.000 0.844 169 S HN 0.556 nan 8.310 nan 0.000 0.459 170 Q N 2.050 121.877 119.800 0.045 0.000 2.119 170 Q HA 0.135 3.572 4.340 -1.506 0.000 0.201 170 Q C 2.152 178.152 176.000 0.000 0.000 0.972 170 Q CA 1.817 57.631 55.803 0.019 0.000 0.847 170 Q CB -1.277 27.490 28.738 0.049 0.000 0.903 170 Q HN 0.603 nan 8.270 nan 0.000 0.433 171 G N 0.373 109.223 108.800 0.084 0.000 2.418 171 G HA2 -0.284 2.773 3.960 -1.506 0.000 0.217 171 G HA3 -0.284 2.773 3.960 -1.506 0.000 0.217 171 G C 1.392 176.347 174.900 0.092 0.000 1.158 171 G CA 1.090 46.263 45.100 0.122 0.000 0.771 171 G HN 0.429 nan 8.290 nan 0.000 0.545 172 M N 1.421 121.061 119.600 0.067 0.000 2.132 172 M HA 0.253 3.830 4.480 -1.506 0.000 0.263 172 M C 2.637 179.011 176.300 0.123 0.000 1.065 172 M CA 1.566 56.916 55.300 0.084 0.000 1.122 172 M CB -0.356 32.273 32.600 0.049 0.000 1.365 172 M HN 0.207 nan 8.290 nan 0.000 0.411 173 A N -1.047 121.811 122.820 0.063 0.000 1.930 173 A HA -0.069 3.348 4.320 -1.506 0.000 0.217 173 A C 2.123 179.723 177.584 0.026 0.000 1.175 173 A CA 1.840 53.903 52.037 0.042 0.000 0.627 173 A CB -1.126 17.876 19.000 0.004 0.000 0.815 173 A HN 0.377 nan 8.150 nan 0.000 0.443 174 V N -1.377 118.524 119.914 -0.022 0.000 2.453 174 V HA -0.194 3.023 4.120 -1.506 0.000 0.247 174 V C 2.226 178.350 176.094 0.049 0.000 1.048 174 V CA 1.841 64.102 62.300 -0.065 0.000 1.049 174 V CB -0.948 30.734 31.823 -0.235 0.000 0.672 174 V HN 0.623 nan 8.190 nan 0.000 0.457 175 F N 1.907 121.844 119.950 -0.021 0.000 2.126 175 F HA -0.214 3.410 4.527 -1.505 0.000 0.299 175 F C 2.096 177.901 175.800 0.009 0.000 1.096 175 F CA 2.204 60.202 58.000 -0.004 0.000 1.255 175 F CB -0.507 38.497 39.000 0.006 0.000 0.997 175 F HN 0.232 nan 8.300 nan 0.000 0.479 176 N N -0.563 118.211 118.700 0.124 0.000 2.381 176 N HA -0.204 3.633 4.740 -1.506 0.000 0.182 176 N C 1.783 177.346 175.510 0.089 0.000 1.025 176 N CA 0.733 53.834 53.050 0.084 0.000 0.888 176 N CB -0.192 38.379 38.487 0.140 0.000 0.965 176 N HN 0.509 nan 8.380 nan 0.000 0.438 177 Q N 0.681 120.514 119.800 0.056 0.000 2.212 177 Q HA 0.025 3.462 4.340 -1.506 0.000 0.199 177 Q C 1.737 177.791 176.000 0.090 0.000 0.950 177 Q CA 0.659 56.528 55.803 0.110 0.000 0.863 177 Q CB 0.302 29.065 28.738 0.042 0.000 0.944 177 Q HN 0.388 nan 8.270 nan 0.000 0.465 178 L N -0.254 120.907 121.223 -0.104 0.000 2.249 178 L HA 0.108 3.545 4.340 -1.506 0.000 0.207 178 L C 0.855 177.419 176.870 -0.510 0.000 1.090 178 L CA 0.514 55.208 54.840 -0.244 0.000 0.802 178 L CB 0.421 42.356 42.059 -0.206 0.000 0.947 178 L HN -0.094 nan 8.230 nan 0.000 0.453 179 K N 0.624 120.661 120.400 -0.605 0.000 3.029 179 K HA 0.139 3.555 4.320 -1.506 0.000 0.169 179 K C -0.960 175.333 176.600 -0.511 0.000 1.090 179 K CA -0.616 55.229 56.287 -0.737 0.000 0.883 179 K CB -0.089 31.890 32.500 -0.869 0.000 1.080 179 K HN 0.082 nan 8.250 nan 0.000 0.613 180 W N 2.519 123.702 121.300 -0.196 0.000 2.148 180 W HA 0.141 3.896 4.660 -1.507 0.000 0.347 180 W C 0.720 177.185 176.519 -0.091 0.000 1.288 180 W CA -0.932 56.344 57.345 -0.115 0.000 1.252 180 W CB 0.199 29.613 29.460 -0.076 0.000 1.156 180 W HN 0.124 nan 8.180 nan 0.000 0.580 181 L N 2.357 123.727 121.223 0.245 0.000 2.049 181 L HA 0.090 3.527 4.340 -1.506 0.000 0.203 181 L C 0.546 177.531 176.870 0.192 0.000 1.074 181 L CA 1.713 56.637 54.840 0.140 0.000 0.749 181 L CB -0.863 41.273 42.059 0.128 0.000 0.907 181 L HN 0.521 nan 8.230 nan 0.000 0.439 182 V N -2.204 117.842 119.914 0.221 0.000 3.049 182 V HA 0.583 3.799 4.120 -1.506 0.000 0.309 182 V C -0.738 175.322 176.094 -0.056 0.000 1.148 182 V CA -1.134 61.249 62.300 0.139 0.000 0.990 182 V CB 1.933 33.807 31.823 0.085 0.000 1.039 182 V HN 0.331 nan 8.190 nan 0.000 0.430 183 N N 3.185 121.760 118.700 -0.207 0.000 2.504 183 N HA 0.529 4.365 4.740 -1.506 0.000 0.280 183 N C -1.908 173.461 175.510 -0.234 0.000 1.052 183 N CA -1.738 51.017 53.050 -0.491 0.000 0.887 183 N CB 2.602 40.488 38.487 -1.002 0.000 1.323 183 N HN 0.604 nan 8.380 nan 0.000 0.509 184 P HA -0.040 nan 4.420 nan 0.000 0.230 184 P C 0.808 178.049 177.300 -0.098 0.000 1.158 184 P CA 0.720 63.760 63.100 -0.099 0.000 0.769 184 P CB 0.241 31.895 31.700 -0.076 0.000 0.807 185 S N -1.309 114.306 115.700 -0.142 0.000 2.593 185 S HA 0.305 3.872 4.470 -1.506 0.000 0.217 185 S C 1.118 175.669 174.600 -0.081 0.000 0.966 185 S CA -0.226 57.909 58.200 -0.107 0.000 0.914 185 S CB -0.705 62.419 63.200 -0.125 0.000 0.776 185 S HN 0.187 nan 8.310 nan 0.000 0.523 186 A N 3.206 125.978 122.820 -0.080 0.000 2.524 186 A HA 0.491 3.907 4.320 -1.506 0.000 0.250 186 A C -2.220 175.356 177.584 -0.014 0.000 1.078 186 A CA -1.055 50.965 52.037 -0.028 0.000 0.761 186 A CB -0.630 18.370 19.000 0.001 0.000 1.012 186 A HN 0.343 nan 8.150 nan 0.000 0.500 187 P HA 0.199 nan 4.420 nan 0.000 0.264 187 P C -0.084 177.217 177.300 0.001 0.000 1.193 187 P CA 0.451 63.550 63.100 -0.002 0.000 0.763 187 P CB 0.614 32.315 31.700 0.002 0.000 0.810 188 T N -1.100 113.454 114.554 0.000 0.000 2.807 188 T HA 0.254 3.701 4.350 -1.506 0.000 0.279 188 T C 1.137 175.839 174.700 0.002 0.000 0.993 188 T CA -0.601 61.500 62.100 0.002 0.000 0.970 188 T CB 1.016 69.886 68.868 0.005 0.000 0.950 188 T HN 0.130 nan 8.240 nan 0.000 0.441 189 T N 2.619 117.173 114.554 0.001 0.000 2.737 189 T HA 0.009 3.456 4.350 -1.506 0.000 0.269 189 T C 0.802 175.504 174.700 0.005 0.000 1.040 189 T CA 1.161 63.262 62.100 0.001 0.000 1.142 189 T CB -0.422 68.445 68.868 -0.002 0.000 0.861 189 T HN 0.618 nan 8.240 nan 0.000 0.456 190 I N 1.365 121.940 120.570 0.008 0.000 2.321 190 I HA 0.441 3.707 4.170 -1.506 0.000 0.291 190 I C 0.402 176.528 176.117 0.015 0.000 0.998 190 I CA -1.092 60.216 61.300 0.014 0.000 1.227 190 I CB 1.270 39.283 38.000 0.022 0.000 1.368 190 I HN 0.063 nan 8.210 nan 0.000 0.466 191 A N 5.231 128.059 122.820 0.013 0.000 2.445 191 A HA 0.116 3.533 4.320 -1.506 0.000 0.242 191 A C 1.185 178.778 177.584 0.016 0.000 1.075 191 A CA -0.157 51.887 52.037 0.011 0.000 0.777 191 A CB 0.739 19.744 19.000 0.008 0.000 1.013 191 A HN 0.695 nan 8.150 nan 0.000 0.493 192 V N 1.358 121.281 119.914 0.014 0.000 2.490 192 V HA -0.250 2.966 4.120 -1.506 0.000 0.250 192 V C 2.252 178.356 176.094 0.017 0.000 1.061 192 V CA 2.812 65.123 62.300 0.018 0.000 1.064 192 V CB -0.799 31.032 31.823 0.013 0.000 0.670 192 V HN 0.998 nan 8.190 nan 0.000 0.461 193 Q N -0.119 119.689 119.800 0.012 0.000 2.226 193 Q HA -0.150 3.287 4.340 -1.506 0.000 0.204 193 Q C 2.143 178.151 176.000 0.014 0.000 0.975 193 Q CA 1.775 57.585 55.803 0.011 0.000 0.866 193 Q CB -0.237 28.506 28.738 0.008 0.000 0.915 193 Q HN 0.647 nan 8.270 nan 0.000 0.440 194 E N 0.260 120.470 120.200 0.017 0.000 2.046 194 E HA 0.014 3.460 4.350 -1.506 0.000 0.190 194 E C 0.511 177.126 176.600 0.024 0.000 0.982 194 E CA 1.220 57.631 56.400 0.019 0.000 0.800 194 E CB 0.182 29.894 29.700 0.020 0.000 0.756 194 E HN 0.357 nan 8.360 nan 0.000 0.449 195 S N 0.222 115.941 115.700 0.031 0.000 2.645 195 S HA 0.360 3.926 4.470 -1.506 0.000 0.268 195 S C -1.115 173.519 174.600 0.056 0.000 1.110 195 S CA -1.161 57.063 58.200 0.041 0.000 0.823 195 S CB 1.411 64.640 63.200 0.049 0.000 1.091 195 S HN 0.232 nan 8.310 nan 0.000 0.466 196 N N -0.185 118.558 118.700 0.071 0.000 2.455 196 N HA 0.376 4.212 4.740 -1.506 0.000 0.278 196 N C -1.872 173.735 175.510 0.161 0.000 1.291 196 N CA -0.600 52.511 53.050 0.103 0.000 0.780 196 N CB 1.198 39.732 38.487 0.078 0.000 1.520 196 N HN 0.666 nan 8.380 nan 0.000 0.486 197 Y N 1.739 122.068 120.300 0.048 0.000 2.402 197 Y HA 0.282 3.932 4.550 -1.501 0.000 0.333 197 Y C -1.205 174.733 175.900 0.064 0.000 1.076 197 Y CA -1.391 56.749 58.100 0.068 0.000 1.299 197 Y CB 0.846 39.367 38.460 0.102 0.000 1.197 197 Y HN 0.478 nan 8.280 nan 0.000 0.517 198 P HA -0.001 nan 4.420 nan 0.000 0.236 198 P C -0.417 176.721 177.300 -0.269 0.000 1.177 198 P CA 0.807 63.771 63.100 -0.227 0.000 0.773 198 P CB 0.418 31.977 31.700 -0.234 0.000 0.878 199 L N 0.073 121.031 121.223 -0.441 0.000 2.350 199 L HA 0.313 3.750 4.340 -1.506 0.000 0.275 199 L C 0.318 177.127 176.870 -0.101 0.000 1.099 199 L CA -0.638 53.997 54.840 -0.341 0.000 0.808 199 L CB 0.639 42.405 42.059 -0.488 0.000 1.149 199 L HN -0.285 nan 8.230 nan 0.000 0.442 200 K N 2.745 122.993 120.400 -0.253 0.000 2.292 200 K HA 0.635 4.052 4.320 -1.506 0.000 0.257 200 K C -1.136 175.324 176.600 -0.234 0.000 0.940 200 K CA -0.154 56.105 56.287 -0.047 0.000 0.811 200 K CB 1.524 34.012 32.500 -0.020 0.000 1.120 200 K HN 0.122 nan 8.250 nan 0.000 0.428 201 F N 0.448 120.443 119.950 0.075 0.000 2.538 201 F HA 0.385 4.011 4.527 -1.502 0.000 0.325 201 F C 0.866 176.705 175.800 0.065 0.000 1.066 201 F CA -1.146 56.898 58.000 0.073 0.000 0.946 201 F CB 1.172 40.227 39.000 0.092 0.000 1.199 201 F HN 0.410 nan 8.300 nan 0.000 0.473 202 N N 2.130 120.967 118.700 0.229 0.000 2.492 202 N HA 0.012 3.848 4.740 -1.506 0.000 0.262 202 N C -0.403 175.209 175.510 0.170 0.000 1.202 202 N CA 0.163 53.304 53.050 0.152 0.000 0.926 202 N CB 0.780 39.332 38.487 0.110 0.000 1.078 202 N HN 0.889 nan 8.380 nan 0.000 0.454 203 Q N 2.199 122.083 119.800 0.141 0.000 2.144 203 Q HA 0.201 3.637 4.340 -1.506 0.000 0.305 203 Q C -0.807 175.271 176.000 0.130 0.000 0.876 203 Q CA -0.433 55.462 55.803 0.153 0.000 1.130 203 Q CB 0.528 29.363 28.738 0.163 0.000 1.267 203 Q HN 0.476 nan 8.270 nan 0.000 0.433 204 Q N 1.006 120.863 119.800 0.094 0.000 2.084 204 Q HA 0.112 3.549 4.340 -1.506 0.000 0.230 204 Q C -0.433 175.585 176.000 0.031 0.000 0.806 204 Q CA -0.281 55.559 55.803 0.062 0.000 1.083 204 Q CB 0.524 29.292 28.738 0.050 0.000 1.208 204 Q HN 0.553 nan 8.270 nan 0.000 0.462 205 N N 0.709 119.428 118.700 0.030 0.000 2.707 205 N HA -0.194 3.643 4.740 -1.506 0.000 0.253 205 N C -0.100 175.412 175.510 0.003 0.000 0.998 205 N CA 0.831 53.880 53.050 -0.002 0.000 0.751 205 N CB -0.959 37.490 38.487 -0.064 0.000 0.920 205 N HN 0.041 nan 8.380 nan 0.000 0.539 206 S N -1.175 114.539 115.700 0.022 0.000 2.537 206 S HA -0.157 3.409 4.470 -1.506 0.000 0.240 206 S C 1.010 175.616 174.600 0.011 0.000 0.981 206 S CA 0.758 58.969 58.200 0.017 0.000 0.948 206 S CB -0.139 63.076 63.200 0.025 0.000 0.759 206 S HN 0.688 nan 8.310 nan 0.000 0.531 207 Q N 0.000 119.806 119.800 0.011 0.000 2.315 207 Q HA 0.000 3.436 4.340 -1.506 0.000 0.214 207 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 207 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 207 Q HN 0.000 nan 8.270 nan 0.000 0.481