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 1b6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS SYLNWYQQKP GKAPKLLIHA DATA SEQUENCE ASSLETGVPS RFSGSGSGTD FSFTISSLQP EDLATYYcQQ YDSLPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 I N 1.642 122.218 120.570 0.010 0.000 2.312 2 I HA 0.023 nan 4.170 nan 0.000 0.291 2 I C -0.981 175.144 176.117 0.013 0.000 1.031 2 I CA -0.390 60.917 61.300 0.012 0.000 1.293 2 I CB 0.302 38.305 38.000 0.005 0.000 1.403 2 I HN 0.280 8.495 8.210 0.007 0.000 0.484 3 Q N 8.201 128.014 119.800 0.021 0.000 2.267 3 Q HA 0.168 nan 4.340 nan 0.000 0.255 3 Q C -1.344 174.671 176.000 0.026 0.000 0.923 3 Q CA -0.294 55.524 55.803 0.026 0.000 0.925 3 Q CB 1.122 29.878 28.738 0.030 0.000 1.195 3 Q HN 0.086 8.370 8.270 0.023 0.000 0.417 4 M N 2.632 122.246 119.600 0.024 0.000 2.101 4 M HA 0.358 nan 4.480 nan 0.000 0.340 4 M C -0.362 175.964 176.300 0.045 0.000 1.057 4 M CA -1.566 53.743 55.300 0.016 0.000 0.984 4 M CB 0.580 33.164 32.600 -0.027 0.000 1.560 4 M HN 0.288 8.596 8.290 0.030 0.000 0.435 5 T N 8.107 122.697 114.554 0.060 0.000 2.781 5 T HA 0.301 nan 4.350 nan 0.000 0.305 5 T C -1.204 173.554 174.700 0.097 0.000 1.001 5 T CA -0.313 61.833 62.100 0.076 0.000 0.950 5 T CB -0.034 68.879 68.868 0.075 0.000 0.955 5 T HN 0.680 8.957 8.240 0.063 0.000 0.471 6 Q N 6.977 126.841 119.800 0.106 0.000 2.214 6 Q HA 0.537 nan 4.340 nan 0.000 0.251 6 Q C -1.625 174.457 176.000 0.136 0.000 0.936 6 Q CA -0.848 55.039 55.803 0.140 0.000 0.894 6 Q CB 2.029 30.854 28.738 0.146 0.000 1.252 6 Q HN 0.403 8.732 8.270 0.099 0.000 0.448 7 S N 2.445 118.241 115.700 0.161 0.000 2.533 7 S HA 0.597 nan 4.470 nan 0.000 0.271 7 S C -2.790 171.892 174.600 0.137 0.000 1.143 7 S CA -3.179 55.099 58.200 0.130 0.000 0.891 7 S CB 1.620 64.887 63.200 0.111 0.000 1.105 7 S HN 0.396 8.830 8.310 0.208 0.000 0.468 8 P HA 0.286 nan 4.420 nan 0.000 0.293 8 P C 0.116 177.467 177.300 0.086 0.000 1.304 8 P CA -0.568 62.585 63.100 0.088 0.000 0.767 8 P CB 1.860 33.605 31.700 0.075 0.000 1.247 9 S N -1.373 114.369 115.700 0.071 0.000 2.395 9 S HA -0.110 nan 4.470 nan 0.000 0.225 9 S C -0.706 173.929 174.600 0.057 0.000 1.027 9 S CA 2.997 61.235 58.200 0.062 0.000 0.965 9 S CB 0.675 63.908 63.200 0.055 0.000 0.812 9 S HN 0.634 8.983 8.310 0.065 0.000 0.482 10 S N -4.295 111.443 115.700 0.063 0.000 2.611 10 S HA 0.708 nan 4.470 nan 0.000 0.268 10 S C -2.068 172.575 174.600 0.072 0.000 1.156 10 S CA -0.485 57.755 58.200 0.067 0.000 0.817 10 S CB 3.603 66.839 63.200 0.060 0.000 1.122 10 S HN -0.827 7.520 8.310 0.063 0.000 0.466 11 L N -5.782 115.488 121.223 0.080 0.000 2.724 11 L HA 0.539 nan 4.340 nan 0.000 0.258 11 L C -2.490 174.430 176.870 0.084 0.000 0.967 11 L CA -0.083 54.803 54.840 0.076 0.000 0.891 11 L CB 4.132 46.235 42.059 0.073 0.000 1.456 11 L HN 0.649 8.931 8.230 0.087 0.000 0.416 12 S N -0.625 115.122 115.700 0.078 0.000 2.502 12 S HA 0.934 nan 4.470 nan 0.000 0.304 12 S C -0.758 173.881 174.600 0.065 0.000 1.097 12 S CA -1.327 56.925 58.200 0.086 0.000 1.045 12 S CB 1.772 65.038 63.200 0.109 0.000 1.019 12 S HN 0.054 8.406 8.310 0.070 0.000 0.481 13 A N 4.324 127.176 122.820 0.053 0.000 2.587 13 A HA 0.383 nan 4.320 nan 0.000 0.293 13 A C -1.092 176.500 177.584 0.013 0.000 1.087 13 A CA -0.767 51.288 52.037 0.030 0.000 0.692 13 A CB 3.326 22.339 19.000 0.022 0.000 1.291 13 A HN 0.535 8.720 8.150 0.058 0.000 0.407 14 S N -0.159 115.540 115.700 -0.002 0.000 2.603 14 S HA 0.391 nan 4.470 nan 0.000 0.268 14 S C 0.044 174.625 174.600 -0.031 0.000 1.317 14 S CA 0.341 58.527 58.200 -0.023 0.000 1.012 14 S CB 0.674 63.861 63.200 -0.022 0.000 0.926 14 S HN 0.052 8.527 8.310 0.001 -0.165 0.539 15 V N -1.605 118.282 119.914 -0.045 0.000 2.529 15 V HA -0.015 nan 4.120 nan 0.000 0.292 15 V C 0.107 176.174 176.094 -0.046 0.000 1.028 15 V CA 0.564 62.837 62.300 -0.045 0.000 1.074 15 V CB -0.379 31.414 31.823 -0.051 0.000 0.958 15 V HN 0.510 8.666 8.190 -0.056 0.000 0.481 16 G N 7.957 116.726 108.800 -0.053 0.000 2.253 16 G HA2 -0.268 nan 3.960 nan 0.000 0.209 16 G HA3 -0.268 nan 3.960 nan 0.000 0.209 16 G C -0.739 174.125 174.900 -0.059 0.000 0.997 16 G CA -0.370 44.696 45.100 -0.057 0.000 0.640 16 G HN 0.589 8.800 8.290 -0.056 0.045 0.496 17 D N 1.877 122.247 120.400 -0.051 0.000 2.339 17 D HA 0.128 nan 4.640 nan 0.000 0.245 17 D C -0.691 175.569 176.300 -0.066 0.000 1.115 17 D CA 0.088 54.059 54.000 -0.048 0.000 0.917 17 D CB 0.872 41.654 40.800 -0.030 0.000 1.192 17 D HN -0.345 7.921 8.370 -0.044 0.078 0.428 18 R N 0.004 120.463 120.500 -0.069 0.000 2.390 18 R HA 0.347 nan 4.340 nan 0.000 0.291 18 R C -0.632 175.622 176.300 -0.077 0.000 1.070 18 R CA 0.379 56.424 56.100 -0.092 0.000 1.014 18 R CB 1.110 31.357 30.300 -0.088 0.000 1.007 18 R HN 0.085 8.321 8.270 -0.057 0.000 0.466 19 V N 8.102 127.956 119.914 -0.099 0.000 2.540 19 V HA 0.277 nan 4.120 nan 0.000 0.302 19 V C -1.543 174.496 176.094 -0.091 0.000 1.035 19 V CA -0.645 61.616 62.300 -0.066 0.000 0.873 19 V CB 3.126 34.925 31.823 -0.040 0.000 0.992 19 V HN 0.508 8.613 8.190 -0.142 0.000 0.428 20 T N 7.939 122.466 114.554 -0.044 0.000 2.841 20 T HA 0.646 nan 4.350 nan 0.000 0.285 20 T C -1.191 173.525 174.700 0.027 0.000 0.991 20 T CA -0.497 61.579 62.100 -0.040 0.000 0.966 20 T CB 1.035 69.881 68.868 -0.037 0.000 0.962 20 T HN 0.239 8.469 8.240 -0.017 0.000 0.438 21 I N 7.073 127.673 120.570 0.050 0.000 2.569 21 I HA 0.730 nan 4.170 nan 0.000 0.296 21 I C -1.464 174.783 176.117 0.216 0.000 1.028 21 I CA -1.346 60.035 61.300 0.136 0.000 1.082 21 I CB 4.073 42.163 38.000 0.150 0.000 1.264 21 I HN 0.805 9.016 8.210 0.001 0.000 0.429 22 T N 2.267 116.994 114.554 0.289 0.000 2.924 22 T HA 0.715 nan 4.350 nan 0.000 0.291 22 T C -1.843 173.097 174.700 0.401 0.000 1.045 22 T CA -2.508 59.804 62.100 0.352 0.000 1.015 22 T CB 2.742 71.743 68.868 0.222 0.000 1.103 22 T HN 0.629 9.014 8.240 0.243 0.000 0.496 23 c N 1.186 120.029 118.600 0.405 0.000 2.783 23 c HA 0.631 nan 4.570 nan 0.000 0.312 23 c C -2.079 172.192 174.090 0.301 0.000 1.182 23 c CA -0.047 56.440 56.329 0.263 0.000 1.432 23 c CB 3.735 46.288 42.510 0.072 0.000 1.933 23 c HN 0.404 8.912 8.230 0.462 0.000 0.473 24 Q N 0.766 120.689 119.800 0.205 0.000 2.347 24 Q HA 0.670 nan 4.340 nan 0.000 0.271 24 Q C -2.034 174.058 176.000 0.154 0.000 1.064 24 Q CA -1.685 54.245 55.803 0.212 0.000 0.800 24 Q CB 4.787 33.607 28.738 0.137 0.000 1.304 24 Q HN 0.188 8.544 8.270 0.144 0.000 0.438 25 A N 2.775 125.707 122.820 0.187 0.000 2.295 25 A HA 0.595 nan 4.320 nan 0.000 0.318 25 A C -0.341 177.294 177.584 0.085 0.000 1.134 25 A CA -1.880 50.224 52.037 0.112 0.000 0.827 25 A CB 0.943 20.025 19.000 0.137 0.000 1.136 25 A HN 0.128 8.440 8.150 0.270 0.000 0.493 26 S N -0.925 114.808 115.700 0.055 0.000 2.447 26 S HA -0.331 nan 4.470 nan 0.000 0.233 26 S C -0.538 174.087 174.600 0.042 0.000 1.006 26 S CA 2.049 60.276 58.200 0.044 0.000 0.957 26 S CB 0.431 63.650 63.200 0.033 0.000 0.773 26 S HN 0.377 8.714 8.310 0.044 0.000 0.507 27 Q N -2.735 117.094 119.800 0.049 0.000 2.534 27 Q HA 0.076 nan 4.340 nan 0.000 0.290 27 Q C -2.504 173.531 176.000 0.059 0.000 0.991 27 Q CA -2.169 53.660 55.803 0.043 0.000 0.783 27 Q CB 2.316 31.073 28.738 0.031 0.000 1.470 27 Q HN -0.829 7.429 8.270 0.057 0.046 0.406 28 D N 0.780 121.206 120.400 0.044 0.000 2.502 28 D HA -0.128 nan 4.640 nan 0.000 0.249 28 D C -0.095 176.246 176.300 0.069 0.000 1.188 28 D CA 1.490 55.518 54.000 0.045 0.000 0.890 28 D CB 0.546 41.355 40.800 0.014 0.000 1.140 28 D HN 0.060 8.447 8.370 0.029 0.000 0.505 29 I N 0.409 121.050 120.570 0.118 0.000 3.927 29 I HA 0.295 nan 4.170 nan 0.000 0.332 29 I C -0.296 175.856 176.117 0.059 0.000 1.485 29 I CA -1.437 59.928 61.300 0.108 0.000 1.131 29 I CB -0.331 37.707 38.000 0.064 0.000 1.092 29 I HN 0.271 8.492 8.210 0.182 0.099 0.410 30 S N 1.914 117.613 115.700 -0.002 0.000 3.949 30 S HA -0.492 nan 4.470 nan 0.000 0.626 30 S C 0.100 174.608 174.600 -0.154 0.000 2.168 30 S CA 2.208 60.300 58.200 -0.180 0.000 4.124 30 S CB -0.744 62.207 63.200 -0.414 0.000 0.220 30 S HN -0.316 8.134 8.310 0.030 -0.122 0.750 31 S N 2.723 118.145 115.700 -0.463 0.000 2.568 31 S HA 0.250 nan 4.470 nan 0.000 0.232 31 S C 0.422 174.810 174.600 -0.354 0.000 0.975 31 S CA -0.109 57.960 58.200 -0.219 0.000 0.949 31 S CB 0.314 63.383 63.200 -0.219 0.000 0.829 31 S HN 0.236 8.014 8.310 -0.887 0.000 0.479 32 Y N 3.320 123.402 120.300 -0.363 0.000 2.734 32 Y HA 0.072 nan 4.550 nan 0.000 0.353 32 Y C -2.144 173.194 175.900 -0.936 0.000 1.244 32 Y CA -0.459 57.017 58.100 -1.040 0.000 1.950 32 Y CB -2.582 35.194 38.460 -1.139 0.000 2.028 32 Y HN -0.063 7.760 8.280 -0.630 0.079 0.421 33 L N 1.081 122.092 121.223 -0.353 0.000 2.408 33 L HA 0.527 nan 4.340 nan 0.000 0.268 33 L C -2.485 174.330 176.870 -0.091 0.000 0.986 33 L CA -0.885 53.754 54.840 -0.335 0.000 0.820 33 L CB 4.331 45.896 42.059 -0.824 0.000 1.303 33 L HN -0.021 8.021 8.230 -0.219 0.057 0.411 34 N N 4.042 122.629 118.700 -0.189 0.000 2.335 34 N HA 0.655 nan 4.740 nan 0.000 0.304 34 N C -2.092 173.150 175.510 -0.446 0.000 1.135 34 N CA -0.494 52.411 53.050 -0.241 0.000 0.817 34 N CB 4.073 42.354 38.487 -0.343 0.000 1.294 34 N HN 0.497 8.719 8.380 -0.264 0.000 0.497 35 W N 0.109 121.265 121.300 -0.241 0.000 2.538 35 W HA 0.444 nan 4.660 nan 0.000 0.322 35 W C -1.317 175.051 176.519 -0.252 0.000 1.028 35 W CA -0.989 56.247 57.345 -0.183 0.000 1.228 35 W CB 2.549 31.930 29.460 -0.132 0.000 1.356 35 W HN 0.659 8.824 8.180 -0.025 0.000 0.452 36 Y N 1.582 122.003 120.300 0.202 0.000 2.528 36 Y HA 0.534 nan 4.550 nan 0.000 0.335 36 Y C -1.460 174.513 175.900 0.122 0.000 1.093 36 Y CA -1.798 56.406 58.100 0.173 0.000 1.134 36 Y CB 3.784 42.390 38.460 0.243 0.000 1.253 36 Y HN 1.002 9.439 8.280 0.443 0.108 0.478 37 Q N 0.589 120.500 119.800 0.185 0.000 2.330 37 Q HA 0.499 nan 4.340 nan 0.000 0.269 37 Q C -2.104 173.855 176.000 -0.068 0.000 1.022 37 Q CA -1.656 54.054 55.803 -0.155 0.000 0.796 37 Q CB 3.316 31.967 28.738 -0.145 0.000 1.271 37 Q HN 0.654 9.068 8.270 0.241 0.000 0.450 38 Q N 8.525 128.241 119.800 -0.141 0.000 2.456 38 Q HA 0.264 nan 4.340 nan 0.000 0.252 38 Q C -1.361 174.587 176.000 -0.087 0.000 1.042 38 Q CA -1.645 54.141 55.803 -0.030 0.000 0.766 38 Q CB 1.759 30.571 28.738 0.124 0.000 1.196 38 Q HN 0.846 8.921 8.270 -0.325 0.000 0.504 39 K N 6.575 126.936 120.400 -0.065 0.000 2.336 39 K HA 0.046 nan 4.320 nan 0.000 0.262 39 K C -1.912 174.672 176.600 -0.027 0.000 0.992 39 K CA -1.655 54.603 56.287 -0.048 0.000 0.927 39 K CB -1.453 31.036 32.500 -0.019 0.000 0.956 39 K HN 0.280 8.503 8.250 -0.046 0.000 0.495 40 P HA -0.148 nan 4.420 nan 0.000 0.261 40 P C -0.015 177.282 177.300 -0.004 0.000 1.203 40 P CA 1.407 64.504 63.100 -0.005 0.000 0.767 40 P CB -0.162 31.540 31.700 0.004 0.000 0.785 41 G N 2.784 111.581 108.800 -0.006 0.000 2.143 41 G HA2 -0.368 nan 3.960 nan 0.000 0.248 41 G HA3 -0.368 nan 3.960 nan 0.000 0.248 41 G C -0.910 173.981 174.900 -0.014 0.000 0.991 41 G CA 0.083 45.178 45.100 -0.009 0.000 0.689 41 G HN 0.378 8.665 8.290 -0.005 0.000 0.522 42 K N 0.079 120.470 120.400 -0.016 0.000 2.352 42 K HA 0.330 nan 4.320 nan 0.000 0.240 42 K C -0.819 175.765 176.600 -0.028 0.000 1.017 42 K CA -1.879 54.398 56.287 -0.017 0.000 0.851 42 K CB 3.203 35.698 32.500 -0.008 0.000 1.261 42 K HN -0.382 7.822 8.250 -0.015 0.037 0.451 43 A N 1.080 123.883 122.820 -0.028 0.000 2.351 43 A HA 0.220 nan 4.320 nan 0.000 0.257 43 A C -1.848 175.721 177.584 -0.025 0.000 1.087 43 A CA -1.304 50.706 52.037 -0.044 0.000 0.798 43 A CB -1.227 17.752 19.000 -0.036 0.000 1.033 43 A HN 0.072 8.211 8.150 -0.019 0.000 0.488 44 P HA 0.027 nan 4.420 nan 0.000 0.271 44 P C -1.843 175.538 177.300 0.135 0.000 1.218 44 P CA -0.177 62.932 63.100 0.015 0.000 0.780 44 P CB 0.491 32.097 31.700 -0.156 0.000 0.901 45 K N 2.958 123.487 120.400 0.215 0.000 2.292 45 K HA 0.272 nan 4.320 nan 0.000 0.257 45 K C -1.334 175.421 176.600 0.258 0.000 0.940 45 K CA -1.580 54.829 56.287 0.203 0.000 0.811 45 K CB 2.865 35.422 32.500 0.095 0.000 1.120 45 K HN 0.520 8.775 8.250 0.191 0.110 0.428 46 L N 6.233 127.555 121.223 0.164 0.000 2.410 46 L HA 0.123 nan 4.340 nan 0.000 0.273 46 L C -0.843 176.007 176.870 -0.032 0.000 1.144 46 L CA 0.890 55.676 54.840 -0.090 0.000 0.863 46 L CB 0.362 42.335 42.059 -0.145 0.000 1.140 46 L HN 0.425 8.754 8.230 0.165 0.000 0.463 47 L N 5.631 126.837 121.223 -0.028 0.000 2.445 47 L HA 0.252 nan 4.340 nan 0.000 0.207 47 L C -0.485 176.454 176.870 0.116 0.000 1.053 47 L CA 1.382 56.245 54.840 0.039 0.000 0.841 47 L CB 1.715 43.787 42.059 0.021 0.000 1.074 47 L HN 0.944 9.125 8.230 -0.081 0.000 0.479 48 I N -5.198 115.468 120.570 0.160 0.000 2.533 48 I HA 0.351 nan 4.170 nan 0.000 0.290 48 I C -2.334 173.906 176.117 0.205 0.000 1.056 48 I CA -0.879 60.559 61.300 0.230 0.000 1.057 48 I CB 3.570 41.792 38.000 0.371 0.000 1.240 48 I HN -0.774 7.508 8.210 0.120 0.000 0.423 49 H N 7.356 126.478 119.070 0.086 0.000 2.670 49 H HA 0.409 nan 4.556 nan 0.000 0.361 49 H C -1.087 174.344 175.328 0.173 0.000 1.169 49 H CA -1.301 54.788 56.048 0.068 0.000 1.198 49 H CB 4.129 33.891 29.762 0.001 0.000 1.700 49 H HN 0.680 9.008 8.280 0.256 0.106 0.542 50 A N 2.190 124.830 122.820 -0.300 0.000 2.511 50 A HA -0.540 nan 4.320 nan 0.000 0.297 50 A C 0.028 177.648 177.584 0.060 0.000 1.476 50 A CA 1.047 53.050 52.037 -0.057 0.000 0.757 50 A CB -1.941 17.065 19.000 0.011 0.000 1.072 50 A HN 0.487 8.179 8.150 -0.763 0.000 0.413 51 A N -1.778 121.111 122.820 0.115 0.000 2.617 51 A HA -0.408 nan 4.320 nan 0.000 0.236 51 A C -0.451 177.292 177.584 0.264 0.000 0.514 51 A CA 2.677 54.857 52.037 0.239 0.000 1.126 51 A CB -1.151 18.008 19.000 0.265 0.000 1.393 51 A HN 0.743 8.845 8.150 0.085 0.099 0.693 52 S N -4.597 111.211 115.700 0.181 0.000 2.817 52 S HA 0.048 nan 4.470 nan 0.000 0.262 52 S C -0.173 174.505 174.600 0.130 0.000 1.051 52 S CA -0.233 58.056 58.200 0.148 0.000 1.185 52 S CB 2.945 66.207 63.200 0.103 0.000 1.152 52 S HN -0.025 8.266 8.310 0.148 0.108 0.653 53 S N 4.578 120.367 115.700 0.148 0.000 2.414 53 S HA -0.002 nan 4.470 nan 0.000 0.290 53 S C -1.030 173.657 174.600 0.145 0.000 1.160 53 S CA 0.091 58.376 58.200 0.141 0.000 1.069 53 S CB 0.167 63.471 63.200 0.173 0.000 1.012 53 S HN -0.161 8.245 8.310 0.160 0.000 0.510 54 L N 7.508 128.800 121.223 0.115 0.000 2.418 54 L HA 0.056 nan 4.340 nan 0.000 0.274 54 L C -0.584 176.344 176.870 0.096 0.000 1.135 54 L CA -0.042 54.868 54.840 0.115 0.000 0.870 54 L CB 0.872 42.991 42.059 0.101 0.000 1.154 54 L HN 0.110 8.397 8.230 0.096 0.000 0.462 55 E N 6.238 126.493 120.200 0.092 0.000 2.415 55 E HA 0.003 nan 4.350 nan 0.000 0.262 55 E C -0.531 176.105 176.600 0.061 0.000 1.038 55 E CA 0.186 56.622 56.400 0.060 0.000 0.921 55 E CB 0.520 30.244 29.700 0.039 0.000 0.950 55 E HN 0.177 8.600 8.360 0.104 0.000 0.438 56 T N -0.845 113.735 114.554 0.044 0.000 2.916 56 T HA -0.021 nan 4.350 nan 0.000 0.303 56 T C 0.784 175.512 174.700 0.048 0.000 1.025 56 T CA 0.368 62.494 62.100 0.043 0.000 1.142 56 T CB -0.080 68.806 68.868 0.030 0.000 0.947 56 T HN 0.177 8.436 8.240 0.032 0.000 0.544 57 G N 2.650 111.484 108.800 0.056 0.000 2.279 57 G HA2 -0.215 nan 3.960 nan 0.000 0.223 57 G HA3 -0.215 nan 3.960 nan 0.000 0.223 57 G C -0.762 174.193 174.900 0.091 0.000 1.015 57 G CA 0.009 45.145 45.100 0.062 0.000 0.621 57 G HN 0.238 8.561 8.290 0.055 0.000 0.506 58 V N 3.083 123.064 119.914 0.112 0.000 2.555 58 V HA 0.113 nan 4.120 nan 0.000 0.286 58 V C -1.489 174.737 176.094 0.220 0.000 1.044 58 V CA -1.607 60.802 62.300 0.182 0.000 1.026 58 V CB 0.036 31.963 31.823 0.173 0.000 0.981 58 V HN -0.452 7.706 8.190 0.095 0.089 0.480 59 P HA 0.156 nan 4.420 nan 0.000 0.266 59 P C 0.141 177.503 177.300 0.104 0.000 1.195 59 P CA -0.361 62.832 63.100 0.155 0.000 0.768 59 P CB 0.722 32.484 31.700 0.103 0.000 0.838 60 S N 3.955 119.660 115.700 0.007 0.000 2.500 60 S HA -0.234 nan 4.470 nan 0.000 0.239 60 S C 0.407 174.936 174.600 -0.119 0.000 0.989 60 S CA 1.880 60.064 58.200 -0.027 0.000 0.951 60 S CB -0.234 62.946 63.200 -0.033 0.000 0.759 60 S HN 0.201 8.511 8.310 0.000 0.000 0.523 61 R N -0.800 119.545 120.500 -0.258 0.000 2.280 61 R HA -0.008 nan 4.340 nan 0.000 0.207 61 R C -0.731 175.252 176.300 -0.529 0.000 1.043 61 R CA 0.742 56.595 56.100 -0.412 0.000 1.006 61 R CB -0.146 29.850 30.300 -0.506 0.000 0.885 61 R HN -0.226 7.823 8.270 -0.255 0.068 0.467 62 F N 1.527 121.365 119.950 -0.186 0.000 2.394 62 F HA 0.341 nan 4.527 nan 0.000 0.340 62 F C -0.810 174.802 175.800 -0.313 0.000 1.105 62 F CA -0.331 57.466 58.000 -0.338 0.000 1.124 62 F CB 0.918 39.845 39.000 -0.121 0.000 1.145 62 F HN -0.515 7.614 8.300 -0.198 0.052 0.505 63 S N 1.032 116.541 115.700 -0.319 0.000 2.547 63 S HA 0.336 nan 4.470 nan 0.000 0.270 63 S C -1.918 172.509 174.600 -0.288 0.000 1.150 63 S CA -1.146 56.932 58.200 -0.204 0.000 0.850 63 S CB 2.952 66.051 63.200 -0.168 0.000 1.118 63 S HN 0.284 8.191 8.310 -0.672 0.000 0.461 64 G N -0.740 108.011 108.800 -0.080 0.000 2.658 64 G HA2 0.630 nan 3.960 nan 0.000 0.292 64 G HA3 0.630 nan 3.960 nan 0.000 0.292 64 G C -2.062 172.888 174.900 0.084 0.000 1.320 64 G CA -1.182 43.917 45.100 -0.001 0.000 0.933 64 G HN -0.066 8.220 8.290 -0.006 0.000 0.476 65 S N -2.051 113.750 115.700 0.169 0.000 2.655 65 S HA 0.153 nan 4.470 nan 0.000 0.266 65 S C -1.380 173.333 174.600 0.189 0.000 1.149 65 S CA -0.372 57.912 58.200 0.139 0.000 0.818 65 S CB 2.294 65.521 63.200 0.046 0.000 1.130 65 S HN 0.533 8.992 8.310 0.248 0.000 0.476 66 G N -0.719 108.115 108.800 0.057 0.000 2.661 66 G HA2 -0.200 nan 3.960 nan 0.000 0.685 66 G HA3 -0.200 nan 3.960 nan 0.000 0.685 66 G C -2.183 172.588 174.900 -0.215 0.000 1.298 66 G CA -0.146 44.885 45.100 -0.114 0.000 0.855 66 G HN 0.031 8.339 8.290 0.030 0.000 0.560 67 S N -0.533 114.809 115.700 -0.596 0.000 2.597 67 S HA 0.228 nan 4.470 nan 0.000 0.274 67 S C -0.275 173.958 174.600 -0.613 0.000 1.132 67 S CA -0.179 57.718 58.200 -0.506 0.000 0.835 67 S CB 2.963 66.058 63.200 -0.175 0.000 1.092 67 S HN -0.213 7.700 8.310 -0.660 0.000 0.457 68 G N 2.117 110.714 108.800 -0.337 0.000 3.226 68 G HA2 -0.399 nan 3.960 nan 0.000 0.270 68 G HA3 -0.399 nan 3.960 nan 0.000 0.270 68 G C -0.262 174.563 174.900 -0.124 0.000 1.592 68 G CA 1.402 46.389 45.100 -0.188 0.000 1.055 68 G HN 0.698 8.793 8.290 -0.113 0.128 0.582 69 T N 1.168 115.594 114.554 -0.214 0.000 3.026 69 T HA 0.186 nan 4.350 nan 0.000 0.245 69 T C -0.206 174.468 174.700 -0.043 0.000 1.004 69 T CA 1.057 63.147 62.100 -0.016 0.000 1.069 69 T CB 1.349 70.219 68.868 0.004 0.000 1.005 69 T HN -0.088 7.989 8.240 -0.273 0.000 0.472 70 D N 3.142 123.370 120.400 -0.287 0.000 2.198 70 D HA 0.675 nan 4.640 nan 0.000 0.245 70 D C -1.845 174.225 176.300 -0.382 0.000 1.079 70 D CA 0.031 53.940 54.000 -0.151 0.000 0.854 70 D CB 1.301 42.049 40.800 -0.086 0.000 1.148 70 D HN -0.303 7.861 8.370 -0.343 0.000 0.456 71 F N 0.743 120.769 119.950 0.126 0.000 2.613 71 F HA 0.708 nan 4.527 nan 0.000 0.314 71 F C -1.498 174.475 175.800 0.288 0.000 1.075 71 F CA -1.573 56.548 58.000 0.202 0.000 0.945 71 F CB 4.778 43.926 39.000 0.246 0.000 1.310 71 F HN 0.581 9.144 8.300 0.438 0.000 0.467 72 S N -1.516 114.477 115.700 0.488 0.000 2.541 72 S HA 0.770 nan 4.470 nan 0.000 0.271 72 S C -2.252 172.386 174.600 0.063 0.000 1.133 72 S CA -1.117 57.261 58.200 0.295 0.000 0.876 72 S CB 2.983 66.262 63.200 0.132 0.000 1.105 72 S HN 0.602 9.200 8.310 0.480 0.000 0.470 73 F N 1.444 121.096 119.950 -0.497 0.000 2.532 73 F HA 0.714 nan 4.527 nan 0.000 0.321 73 F C -2.354 173.161 175.800 -0.474 0.000 1.089 73 F CA -1.543 55.923 58.000 -0.890 0.000 0.926 73 F CB 3.895 41.687 39.000 -2.014 0.000 1.168 73 F HN 0.700 8.928 8.300 -0.120 0.000 0.459 74 T N 7.846 121.805 114.554 -0.992 0.000 2.933 74 T HA 0.617 nan 4.350 nan 0.000 0.305 74 T C -2.008 172.235 174.700 -0.761 0.000 1.092 74 T CA -0.072 61.638 62.100 -0.649 0.000 1.008 74 T CB 3.068 71.714 68.868 -0.370 0.000 1.102 74 T HN 0.835 8.290 8.240 -1.308 0.000 0.469 75 I N 4.274 124.554 120.570 -0.483 0.000 2.382 75 I HA 0.450 nan 4.170 nan 0.000 0.285 75 I C 0.126 176.051 176.117 -0.321 0.000 1.007 75 I CA -1.803 59.236 61.300 -0.434 0.000 1.142 75 I CB 1.669 39.503 38.000 -0.276 0.000 1.289 75 I HN 0.669 8.563 8.210 -0.350 0.106 0.453 76 S N 9.712 125.216 115.700 -0.328 0.000 2.351 76 S HA -0.255 nan 4.470 nan 0.000 0.220 76 S C -0.329 174.160 174.600 -0.184 0.000 1.035 76 S CA 2.696 60.758 58.200 -0.229 0.000 1.031 76 S CB 0.144 63.217 63.200 -0.212 0.000 0.928 76 S HN 0.733 8.687 8.310 -0.403 0.114 0.433 77 S N -1.097 114.484 115.700 -0.197 0.000 2.789 77 S HA 0.110 nan 4.470 nan 0.000 0.286 77 S C -1.193 173.321 174.600 -0.143 0.000 1.153 77 S CA -1.312 56.803 58.200 -0.143 0.000 1.084 77 S CB 1.273 64.403 63.200 -0.115 0.000 1.036 77 S HN -0.754 7.406 8.310 -0.251 0.000 0.484 78 L N 4.386 125.544 121.223 -0.107 0.000 2.559 78 L HA -0.148 nan 4.340 nan 0.000 0.282 78 L C -0.804 176.035 176.870 -0.052 0.000 1.232 78 L CA 1.495 56.294 54.840 -0.067 0.000 0.885 78 L CB 0.568 42.609 42.059 -0.030 0.000 1.131 78 L HN 0.589 8.646 8.230 -0.097 0.115 0.498 79 Q N 4.877 124.661 119.800 -0.027 0.000 2.458 79 Q HA 0.417 nan 4.340 nan 0.000 0.282 79 Q C -1.404 174.602 176.000 0.010 0.000 1.106 79 Q CA -2.796 52.996 55.803 -0.019 0.000 0.814 79 Q CB 0.117 28.840 28.738 -0.025 0.000 1.425 79 Q HN 0.153 8.689 8.270 -0.005 -0.269 0.437 80 P HA -0.254 nan 4.420 nan 0.000 0.216 80 P C 0.813 178.128 177.300 0.025 0.000 1.150 80 P CA 2.888 65.983 63.100 -0.008 0.000 0.843 80 P CB -0.077 31.606 31.700 -0.028 0.000 0.787 81 E N -5.334 114.894 120.200 0.046 0.000 2.478 81 E HA -0.226 nan 4.350 nan 0.000 0.198 81 E C 0.527 177.215 176.600 0.146 0.000 1.046 81 E CA 1.990 58.437 56.400 0.079 0.000 0.870 81 E CB -1.678 28.070 29.700 0.080 0.000 0.818 81 E HN 0.534 8.897 8.360 0.035 0.018 0.527 82 D N -0.628 119.881 120.400 0.181 0.000 2.340 82 D HA 0.049 nan 4.640 nan 0.000 0.220 82 D C -0.416 176.065 176.300 0.301 0.000 1.039 82 D CA 0.233 54.433 54.000 0.333 0.000 0.866 82 D CB -0.028 40.974 40.800 0.336 0.000 0.913 82 D HN -0.174 8.083 8.370 0.127 0.189 0.523 83 L N 1.059 122.376 121.223 0.157 0.000 2.597 83 L HA -0.184 nan 4.340 nan 0.000 0.271 83 L C -1.525 175.376 176.870 0.052 0.000 1.157 83 L CA 1.109 56.010 54.840 0.102 0.000 0.928 83 L CB 0.294 42.375 42.059 0.036 0.000 1.216 83 L HN -0.748 7.470 8.230 0.118 0.083 0.481 84 A N 4.735 127.565 122.820 0.016 0.000 2.428 84 A HA 0.300 nan 4.320 nan 0.000 0.304 84 A C -2.442 174.998 177.584 -0.240 0.000 1.085 84 A CA -0.115 51.823 52.037 -0.165 0.000 0.605 84 A CB 2.713 21.505 19.000 -0.347 0.000 1.393 84 A HN -0.284 7.926 8.150 0.101 0.000 0.541 85 T N 0.984 115.321 114.554 -0.362 0.000 2.779 85 T HA 0.745 nan 4.350 nan 0.000 0.280 85 T C -1.164 173.161 174.700 -0.626 0.000 0.987 85 T CA -0.308 61.567 62.100 -0.374 0.000 0.966 85 T CB 0.728 69.402 68.868 -0.323 0.000 0.933 85 T HN -0.114 7.929 8.240 -0.329 0.000 0.442 86 Y N 5.585 125.719 120.300 -0.276 0.000 2.342 86 Y HA 0.415 nan 4.550 nan 0.000 0.334 86 Y C -1.080 174.664 175.900 -0.261 0.000 1.067 86 Y CA -1.515 56.467 58.100 -0.196 0.000 1.128 86 Y CB 2.256 40.593 38.460 -0.205 0.000 1.200 86 Y HN 0.068 8.301 8.280 -0.079 0.000 0.464 87 Y N -0.053 120.420 120.300 0.288 0.000 2.499 87 Y HA 0.377 nan 4.550 nan 0.000 0.347 87 Y C -1.394 174.509 175.900 0.005 0.000 0.987 87 Y CA -1.387 56.856 58.100 0.237 0.000 1.044 87 Y CB 4.250 42.948 38.460 0.396 0.000 1.245 87 Y HN 0.475 8.992 8.280 0.395 0.000 0.461 88 c N 0.080 118.560 118.600 -0.200 0.000 2.411 88 c HA 0.814 nan 4.570 nan 0.000 0.330 88 c C -2.050 171.734 174.090 -0.510 0.000 1.224 88 c CA -3.974 51.831 56.329 -0.872 0.000 1.770 88 c CB 2.734 44.367 42.510 -1.461 0.000 2.297 88 c HN 0.793 9.021 8.230 -0.004 0.000 0.507 89 Q N 2.126 121.570 119.800 -0.595 0.000 2.323 89 Q HA 0.627 nan 4.340 nan 0.000 0.271 89 Q C -1.991 173.790 176.000 -0.366 0.000 1.048 89 Q CA -1.312 54.120 55.803 -0.618 0.000 0.792 89 Q CB 4.212 32.394 28.738 -0.927 0.000 1.280 89 Q HN 0.811 8.602 8.270 -0.630 0.101 0.441 90 Q N 6.827 126.464 119.800 -0.273 0.000 2.243 90 Q HA 0.363 nan 4.340 nan 0.000 0.252 90 Q C -0.578 175.406 176.000 -0.027 0.000 0.909 90 Q CA -1.320 54.370 55.803 -0.188 0.000 0.922 90 Q CB 0.876 29.510 28.738 -0.173 0.000 1.215 90 Q HN 0.566 8.678 8.270 -0.264 0.000 0.427 91 Y N -0.556 119.667 120.300 -0.129 0.000 2.713 91 Y HA 0.270 nan 4.550 nan 0.000 0.269 91 Y C -0.900 174.923 175.900 -0.127 0.000 1.106 91 Y CA -2.740 55.293 58.100 -0.111 0.000 1.174 91 Y CB -0.628 37.771 38.460 -0.103 0.000 1.186 91 Y HN 0.642 8.675 8.280 -0.238 0.105 0.555 92 D N 3.106 123.412 120.400 -0.156 0.000 2.117 92 D HA -0.088 nan 4.640 nan 0.000 0.198 92 D C -0.049 176.185 176.300 -0.111 0.000 0.982 92 D CA 2.050 55.961 54.000 -0.148 0.000 0.828 92 D CB 0.786 41.588 40.800 0.003 0.000 0.967 92 D HN 0.207 8.729 8.370 -0.113 -0.221 0.464 93 S N -3.789 111.881 115.700 -0.049 0.000 2.615 93 S HA 0.074 nan 4.470 nan 0.000 0.269 93 S C -1.741 172.854 174.600 -0.008 0.000 1.161 93 S CA -0.644 57.539 58.200 -0.029 0.000 0.817 93 S CB 2.213 65.400 63.200 -0.021 0.000 1.131 93 S HN -0.592 7.929 8.310 -0.037 -0.233 0.467 94 L N 0.331 121.551 121.223 -0.005 0.000 2.417 94 L HA 0.258 nan 4.340 nan 0.000 0.268 94 L C -0.999 175.872 176.870 0.002 0.000 1.158 94 L CA -2.012 52.830 54.840 0.002 0.000 0.819 94 L CB -0.136 41.923 42.059 0.000 0.000 1.112 94 L HN 0.077 8.301 8.230 -0.010 0.000 0.458 95 P HA 0.153 nan 4.420 nan 0.000 0.285 95 P C -2.093 175.219 177.300 0.019 0.000 1.259 95 P CA -0.840 62.268 63.100 0.013 0.000 0.794 95 P CB 0.929 32.637 31.700 0.014 0.000 0.940 96 L N 1.331 122.569 121.223 0.026 0.000 2.584 96 L HA -0.093 nan 4.340 nan 0.000 0.272 96 L C 0.472 177.367 176.870 0.043 0.000 1.195 96 L CA 0.509 55.361 54.840 0.019 0.000 0.920 96 L CB -0.842 41.230 42.059 0.021 0.000 1.173 96 L HN 0.151 8.397 8.230 0.027 0.000 0.489 97 T N -1.109 113.449 114.554 0.007 0.000 2.859 97 T HA 0.242 nan 4.350 nan 0.000 0.281 97 T C -1.329 173.387 174.700 0.026 0.000 1.005 97 T CA -1.967 60.167 62.100 0.057 0.000 1.025 97 T CB 2.394 71.279 68.868 0.028 0.000 0.977 97 T HN -0.442 7.781 8.240 -0.028 0.000 0.458 98 F N 2.315 122.223 119.950 -0.069 0.000 2.497 98 F HA 0.651 nan 4.527 nan 0.000 0.331 98 F C 0.091 175.879 175.800 -0.020 0.000 1.060 98 F CA -1.116 56.843 58.000 -0.069 0.000 0.989 98 F CB 3.015 41.926 39.000 -0.148 0.000 1.245 98 F HN 0.241 8.733 8.300 0.321 0.000 0.486 99 G N -1.085 107.856 108.800 0.234 0.000 2.522 99 G HA2 0.144 nan 3.960 nan 0.000 0.304 99 G HA3 0.144 nan 3.960 nan 0.000 0.304 99 G C -0.508 174.553 174.900 0.268 0.000 1.210 99 G CA -1.153 44.050 45.100 0.172 0.000 0.960 99 G HN 0.046 8.484 8.290 0.246 0.000 0.497 100 G N -1.232 107.681 108.800 0.189 0.000 2.469 100 G HA2 -0.319 nan 3.960 nan 0.000 0.220 100 G HA3 -0.319 nan 3.960 nan 0.000 0.220 100 G C -0.507 174.537 174.900 0.240 0.000 1.136 100 G CA 0.626 45.839 45.100 0.189 0.000 0.759 100 G HN 0.346 8.720 8.290 0.141 0.000 0.562 101 G N -1.861 107.026 108.800 0.145 0.000 2.555 101 G HA2 -0.248 nan 3.960 nan 0.000 0.686 101 G HA3 -0.248 nan 3.960 nan 0.000 0.686 101 G C -2.458 172.387 174.900 -0.093 0.000 1.275 101 G CA -0.515 44.454 45.100 -0.218 0.000 0.871 101 G HN -0.483 7.885 8.290 0.161 0.019 0.603 102 T N 1.034 115.507 114.554 -0.135 0.000 3.170 102 T HA 0.200 nan 4.350 nan 0.000 0.315 102 T C -1.234 173.480 174.700 0.024 0.000 0.967 102 T CA -0.107 62.004 62.100 0.019 0.000 1.024 102 T CB 2.442 71.383 68.868 0.122 0.000 1.018 102 T HN -0.231 7.821 8.240 -0.312 0.000 0.449 103 K N 7.562 127.979 120.400 0.029 0.000 2.285 103 K HA 0.575 nan 4.320 nan 0.000 0.286 103 K C -1.716 174.942 176.600 0.097 0.000 1.072 103 K CA -0.494 55.818 56.287 0.041 0.000 0.913 103 K CB 1.450 33.971 32.500 0.036 0.000 1.067 103 K HN 0.077 8.345 8.250 0.031 0.000 0.479 104 V N 3.203 123.201 119.914 0.140 0.000 2.427 104 V HA 0.702 nan 4.120 nan 0.000 0.286 104 V C -1.634 174.534 176.094 0.123 0.000 1.034 104 V CA -2.751 59.642 62.300 0.156 0.000 0.893 104 V CB 0.952 32.911 31.823 0.226 0.000 0.982 104 V HN 0.307 8.582 8.190 0.141 0.000 0.452 105 E N 6.248 126.515 120.200 0.111 0.000 2.210 105 E HA 0.490 nan 4.350 nan 0.000 0.266 105 E C -1.097 175.557 176.600 0.091 0.000 0.883 105 E CA -2.181 54.284 56.400 0.109 0.000 0.761 105 E CB 3.628 33.416 29.700 0.146 0.000 1.156 105 E HN 0.607 9.032 8.360 0.108 0.000 0.412 106 I N 3.563 124.163 120.570 0.049 0.000 2.471 106 I HA -0.036 nan 4.170 nan 0.000 0.286 106 I C -0.676 175.423 176.117 -0.030 0.000 1.079 106 I CA -1.899 59.396 61.300 -0.007 0.000 1.398 106 I CB -0.799 37.160 38.000 -0.069 0.000 1.403 106 I HN 0.032 8.399 8.210 0.034 -0.136 0.530 107 K N 7.717 128.105 120.400 -0.021 0.000 2.174 107 K HA 0.148 nan 4.320 nan 0.000 0.275 107 K C -1.803 174.670 176.600 -0.213 0.000 1.015 107 K CA -0.124 56.151 56.287 -0.019 0.000 0.933 107 K CB 1.310 33.849 32.500 0.064 0.000 1.025 107 K HN 0.338 8.467 8.250 -0.006 0.117 0.463 108 R N -1.152 119.076 120.500 -0.453 0.000 2.781 108 R HA 0.246 nan 4.340 nan 0.000 0.268 108 R C -1.478 174.671 176.300 -0.252 0.000 1.047 108 R CA -1.135 54.717 56.100 -0.413 0.000 0.925 108 R CB 0.964 30.937 30.300 -0.545 0.000 1.246 108 R HN -0.138 7.785 8.270 -0.577 0.000 0.456 109 T N -2.249 112.234 114.554 -0.118 0.000 2.898 109 T HA -0.064 nan 4.350 nan 0.000 0.301 109 T C -0.367 174.428 174.700 0.159 0.000 1.049 109 T CA -0.481 61.639 62.100 0.033 0.000 1.095 109 T CB 0.681 69.562 68.868 0.022 0.000 0.976 109 T HN -0.138 8.020 8.240 -0.137 0.000 0.539 110 V N 1.153 121.203 119.914 0.228 0.000 2.599 110 V HA -0.171 nan 4.120 nan 0.000 0.300 110 V C -0.775 175.472 176.094 0.255 0.000 1.034 110 V CA 0.247 62.728 62.300 0.301 0.000 1.115 110 V CB -0.377 31.561 31.823 0.191 0.000 0.934 110 V HN -0.031 8.260 8.190 0.169 0.000 0.485 111 A N 7.360 130.382 122.820 0.337 0.000 2.356 111 A HA 0.463 nan 4.320 nan 0.000 0.310 111 A C -1.889 175.863 177.584 0.281 0.000 1.075 111 A CA -1.784 50.401 52.037 0.247 0.000 0.746 111 A CB 3.560 22.681 19.000 0.201 0.000 1.221 111 A HN 0.584 8.900 8.150 0.469 0.115 0.443 112 A N 2.571 125.506 122.820 0.192 0.000 2.366 112 A HA 0.320 nan 4.320 nan 0.000 0.272 112 A C -2.205 175.403 177.584 0.039 0.000 1.135 112 A CA -3.513 48.615 52.037 0.151 0.000 0.804 112 A CB -0.493 18.569 19.000 0.103 0.000 1.064 112 A HN 0.230 8.469 8.150 0.148 0.000 0.499 113 P HA 0.028 nan 4.420 nan 0.000 0.276 113 P C -1.477 175.721 177.300 -0.171 0.000 1.253 113 P CA -0.462 62.534 63.100 -0.174 0.000 0.766 113 P CB 0.464 31.833 31.700 -0.552 0.000 0.845 114 S N 4.398 120.000 115.700 -0.163 0.000 2.474 114 S HA 0.157 nan 4.470 nan 0.000 0.276 114 S C -0.758 173.545 174.600 -0.494 0.000 1.227 114 S CA -0.497 57.556 58.200 -0.245 0.000 1.050 114 S CB 0.862 63.954 63.200 -0.180 0.000 0.939 114 S HN -0.025 8.224 8.310 -0.101 0.000 0.490 115 V N 3.715 123.359 119.914 -0.451 0.000 2.581 115 V HA 0.718 nan 4.120 nan 0.000 0.303 115 V C -1.996 173.873 176.094 -0.375 0.000 1.041 115 V CA -1.981 60.038 62.300 -0.468 0.000 0.907 115 V CB 2.356 34.019 31.823 -0.268 0.000 0.994 115 V HN 0.328 8.345 8.190 -0.288 0.000 0.442 116 F N 6.062 125.973 119.950 -0.064 0.000 2.603 116 F HA 0.380 nan 4.527 nan 0.000 0.317 116 F C -1.807 173.839 175.800 -0.257 0.000 1.066 116 F CA -2.718 55.169 58.000 -0.189 0.000 0.941 116 F CB 3.671 42.573 39.000 -0.163 0.000 1.291 116 F HN 0.456 8.621 8.300 -0.225 0.000 0.472 117 I N 0.543 120.957 120.570 -0.261 0.000 2.533 117 I HA 0.581 nan 4.170 nan 0.000 0.290 117 I C -1.893 173.892 176.117 -0.554 0.000 1.056 117 I CA -2.146 59.051 61.300 -0.171 0.000 1.057 117 I CB 2.946 40.989 38.000 0.070 0.000 1.240 117 I HN -0.097 7.899 8.210 -0.357 0.000 0.423 118 F N 7.406 127.391 119.950 0.058 0.000 2.507 118 F HA 0.563 nan 4.527 nan 0.000 0.328 118 F C -2.090 173.566 175.800 -0.241 0.000 1.136 118 F CA -3.243 54.695 58.000 -0.103 0.000 0.930 118 F CB 2.060 41.037 39.000 -0.039 0.000 1.166 118 F HN 0.891 9.214 8.300 0.219 0.109 0.436 119 P HA 0.199 nan 4.420 nan 0.000 0.274 119 P C -1.999 175.175 177.300 -0.211 0.000 1.237 119 P CA -1.669 61.077 63.100 -0.590 0.000 0.793 119 P CB -0.791 30.377 31.700 -0.887 0.000 0.977 120 P HA -0.012 nan 4.420 nan 0.000 0.268 120 P C -0.994 176.227 177.300 -0.132 0.000 1.208 120 P CA 0.101 63.065 63.100 -0.227 0.000 0.777 120 P CB 0.361 31.774 31.700 -0.477 0.000 0.875 121 S N 2.329 117.965 115.700 -0.108 0.000 2.562 121 S HA 0.088 nan 4.470 nan 0.000 0.275 121 S C 0.977 175.547 174.600 -0.049 0.000 1.281 121 S CA -0.582 57.579 58.200 -0.065 0.000 1.045 121 S CB 1.677 64.840 63.200 -0.062 0.000 0.962 121 S HN -0.154 8.264 8.310 -0.123 -0.181 0.503 122 D N 4.207 124.595 120.400 -0.020 0.000 2.221 122 D HA -0.305 nan 4.640 nan 0.000 0.204 122 D C 1.719 178.010 176.300 -0.015 0.000 0.982 122 D CA 4.038 58.036 54.000 -0.003 0.000 0.857 122 D CB -0.268 40.539 40.800 0.011 0.000 0.934 122 D HN 0.599 8.961 8.370 -0.013 0.000 0.475 123 E N -2.344 117.842 120.200 -0.024 0.000 2.150 123 E HA -0.261 nan 4.350 nan 0.000 0.193 123 E C 1.422 178.001 176.600 -0.035 0.000 0.985 123 E CA 2.543 58.928 56.400 -0.026 0.000 0.814 123 E CB -0.339 29.345 29.700 -0.027 0.000 0.752 123 E HN 0.331 8.646 8.360 -0.026 0.029 0.466 124 Q N -0.965 118.805 119.800 -0.051 0.000 2.096 124 Q HA -0.156 nan 4.340 nan 0.000 0.197 124 Q C 2.608 178.566 176.000 -0.069 0.000 0.964 124 Q CA 2.459 58.222 55.803 -0.067 0.000 0.838 124 Q CB 0.333 29.015 28.738 -0.094 0.000 0.906 124 Q HN -0.438 7.637 8.270 -0.055 0.163 0.444 125 L N -0.469 120.713 121.223 -0.067 0.000 2.127 125 L HA -0.300 nan 4.340 nan 0.000 0.211 125 L C 2.272 179.131 176.870 -0.018 0.000 1.089 125 L CA 2.341 57.152 54.840 -0.048 0.000 0.757 125 L CB -1.149 40.905 42.059 -0.008 0.000 0.899 125 L HN 0.270 8.461 8.230 -0.066 0.000 0.434 126 K N -0.692 119.699 120.400 -0.015 0.000 2.442 126 K HA -0.238 nan 4.320 nan 0.000 0.198 126 K C 1.020 177.614 176.600 -0.011 0.000 1.044 126 K CA 2.449 58.732 56.287 -0.007 0.000 0.948 126 K CB -0.166 32.330 32.500 -0.007 0.000 0.762 126 K HN -0.514 7.702 8.250 -0.020 0.023 0.472 127 S N -3.548 112.140 115.700 -0.020 0.000 2.548 127 S HA -0.011 nan 4.470 nan 0.000 0.215 127 S C 0.903 175.493 174.600 -0.017 0.000 0.976 127 S CA 0.511 58.699 58.200 -0.020 0.000 0.908 127 S CB 1.465 64.648 63.200 -0.027 0.000 0.781 127 S HN -0.267 7.844 8.310 -0.029 0.182 0.519 128 G N 2.178 110.969 108.800 -0.015 0.000 2.163 128 G HA2 -0.335 nan 3.960 nan 0.000 0.213 128 G HA3 -0.335 nan 3.960 nan 0.000 0.213 128 G C -1.655 173.236 174.900 -0.016 0.000 0.991 128 G CA 0.004 45.101 45.100 -0.006 0.000 0.653 128 G HN -0.147 7.969 8.290 -0.016 0.164 0.518 129 T N 1.209 115.738 114.554 -0.042 0.000 2.916 129 T HA 0.517 nan 4.350 nan 0.000 0.305 129 T C -2.087 172.529 174.700 -0.139 0.000 1.119 129 T CA -0.175 61.883 62.100 -0.070 0.000 1.008 129 T CB 3.032 71.862 68.868 -0.063 0.000 1.129 129 T HN -0.806 7.363 8.240 -0.046 0.043 0.480 130 A N 4.298 126.990 122.820 -0.214 0.000 2.319 130 A HA 0.523 nan 4.320 nan 0.000 0.310 130 A C -2.111 175.270 177.584 -0.339 0.000 1.152 130 A CA -1.860 49.927 52.037 -0.416 0.000 0.783 130 A CB 2.763 21.237 19.000 -0.878 0.000 1.184 130 A HN 0.983 9.037 8.150 -0.161 0.000 0.474 131 S N 3.926 119.454 115.700 -0.285 0.000 2.566 131 S HA 0.556 nan 4.470 nan 0.000 0.324 131 S C -0.994 173.492 174.600 -0.189 0.000 1.081 131 S CA -0.961 57.112 58.200 -0.211 0.000 1.105 131 S CB 1.117 64.238 63.200 -0.132 0.000 0.981 131 S HN -0.122 8.291 8.310 -0.276 -0.269 0.464 132 V N 7.151 126.940 119.914 -0.208 0.000 2.407 132 V HA 0.242 nan 4.120 nan 0.000 0.278 132 V C -1.192 174.939 176.094 0.062 0.000 1.037 132 V CA -0.541 61.724 62.300 -0.058 0.000 0.900 132 V CB 0.678 32.484 31.823 -0.029 0.000 0.983 132 V HN 0.377 8.387 8.190 -0.300 0.000 0.459 133 V N 6.496 126.569 119.914 0.265 0.000 2.435 133 V HA 0.604 nan 4.120 nan 0.000 0.290 133 V C -1.847 174.569 176.094 0.536 0.000 1.030 133 V CA -1.954 60.575 62.300 0.381 0.000 0.881 133 V CB 1.816 33.821 31.823 0.303 0.000 0.983 133 V HN 0.752 9.093 8.190 0.251 0.000 0.445 134 c N 7.473 126.392 118.600 0.531 0.000 2.301 134 c HA 0.784 nan 4.570 nan 0.000 0.323 134 c C -1.587 172.628 174.090 0.210 0.000 1.265 134 c CA -1.664 54.842 56.329 0.295 0.000 1.503 134 c CB 0.495 43.012 42.510 0.011 0.000 2.195 134 c HN 0.956 9.414 8.230 0.562 0.109 0.477 135 L N 8.060 129.407 121.223 0.207 0.000 2.272 135 L HA 0.705 nan 4.340 nan 0.000 0.289 135 L C -1.554 175.279 176.870 -0.062 0.000 1.032 135 L CA -1.067 53.862 54.840 0.148 0.000 0.810 135 L CB 1.838 44.091 42.059 0.324 0.000 1.205 135 L HN 0.844 9.114 8.230 0.245 0.107 0.422 136 L N 5.073 126.253 121.223 -0.073 0.000 2.276 136 L HA 0.354 nan 4.340 nan 0.000 0.286 136 L C -1.865 175.011 176.870 0.009 0.000 1.024 136 L CA -0.747 53.972 54.840 -0.201 0.000 0.826 136 L CB 0.782 42.570 42.059 -0.452 0.000 1.211 136 L HN 0.968 9.099 8.230 0.011 0.106 0.422 137 N N 5.238 123.906 118.700 -0.053 0.000 2.399 137 N HA 0.375 nan 4.740 nan 0.000 0.295 137 N C -1.158 174.446 175.510 0.157 0.000 1.048 137 N CA -0.527 52.566 53.050 0.071 0.000 0.886 137 N CB 2.183 40.649 38.487 -0.035 0.000 1.185 137 N HN 0.796 8.932 8.380 -0.224 0.110 0.487 138 N N 0.968 119.772 118.700 0.174 0.000 2.642 138 N HA -0.469 nan 4.740 nan 0.000 0.269 138 N C -1.358 174.251 175.510 0.165 0.000 1.073 138 N CA 1.569 54.683 53.050 0.106 0.000 0.748 138 N CB -1.937 36.587 38.487 0.063 0.000 0.894 138 N HN -0.039 8.434 8.380 0.155 0.000 0.548 139 F N -4.778 115.184 119.950 0.020 0.000 2.618 139 F HA 0.525 nan 4.527 nan 0.000 0.332 139 F C -2.523 173.416 175.800 0.232 0.000 1.061 139 F CA -2.718 55.270 58.000 -0.020 0.000 0.974 139 F CB 2.354 41.114 39.000 -0.400 0.000 1.310 139 F HN 0.002 8.195 8.300 -0.179 0.000 0.491 140 Y N -0.869 119.579 120.300 0.247 0.000 2.424 140 Y HA 0.404 nan 4.550 nan 0.000 0.323 140 Y C -2.776 173.389 175.900 0.443 0.000 1.174 140 Y CA -1.698 56.577 58.100 0.291 0.000 1.060 140 Y CB 3.360 41.910 38.460 0.149 0.000 1.314 140 Y HN 0.120 8.705 8.280 0.509 0.000 0.439 141 P HA 0.097 nan 4.420 nan 0.000 0.293 141 P C -1.280 175.932 177.300 -0.146 0.000 1.298 141 P CA -0.322 62.339 63.100 -0.732 0.000 0.757 141 P CB 1.306 32.660 31.700 -0.577 0.000 1.262 142 R N -0.649 119.597 120.500 -0.423 0.000 2.148 142 R HA -0.172 nan 4.340 nan 0.000 0.223 142 R C -0.228 176.062 176.300 -0.017 0.000 1.088 142 R CA 1.424 57.198 56.100 -0.543 0.000 0.985 142 R CB 0.242 29.962 30.300 -0.965 0.000 0.880 142 R HN 0.341 8.325 8.270 -0.476 0.000 0.451 143 E N -0.959 119.228 120.200 -0.021 0.000 2.406 143 E HA -0.102 nan 4.350 nan 0.000 0.247 143 E C -1.756 174.927 176.600 0.138 0.000 1.160 143 E CA 0.483 56.895 56.400 0.020 0.000 0.950 143 E CB -0.425 29.249 29.700 -0.043 0.000 0.993 143 E HN -0.281 7.989 8.360 -0.106 0.026 0.472 144 A N 4.958 127.844 122.820 0.110 0.000 2.515 144 A HA 0.485 nan 4.320 nan 0.000 0.298 144 A C -1.899 175.664 177.584 -0.035 0.000 1.059 144 A CA -0.877 51.192 52.037 0.053 0.000 0.698 144 A CB 2.966 21.864 19.000 -0.170 0.000 1.289 144 A HN -0.226 7.963 8.150 0.065 0.000 0.404 145 K N 1.669 122.031 120.400 -0.063 0.000 2.270 145 K HA 0.423 nan 4.320 nan 0.000 0.255 145 K C -1.464 175.065 176.600 -0.118 0.000 0.936 145 K CA -1.501 54.745 56.287 -0.070 0.000 0.809 145 K CB 2.533 35.001 32.500 -0.055 0.000 1.131 145 K HN 0.393 8.607 8.250 -0.061 0.000 0.427 146 V N 2.890 122.736 119.914 -0.115 0.000 2.488 146 V HA 0.318 nan 4.120 nan 0.000 0.293 146 V C -1.240 174.744 176.094 -0.183 0.000 1.027 146 V CA -0.665 61.519 62.300 -0.194 0.000 0.862 146 V CB 0.910 32.614 31.823 -0.199 0.000 1.008 146 V HN 0.337 8.485 8.190 -0.070 0.000 0.428 147 Q N 6.248 125.916 119.800 -0.221 0.000 2.316 147 Q HA 0.380 nan 4.340 nan 0.000 0.264 147 Q C -1.288 174.587 176.000 -0.208 0.000 0.987 147 Q CA -1.631 54.095 55.803 -0.129 0.000 0.852 147 Q CB 3.613 32.316 28.738 -0.059 0.000 1.287 147 Q HN 0.389 8.516 8.270 -0.238 0.000 0.448 148 W N 3.162 124.466 121.300 0.006 0.000 2.316 148 W HA 0.188 nan 4.660 nan 0.000 0.321 148 W C -0.938 175.571 176.519 -0.017 0.000 1.203 148 W CA -0.644 56.711 57.345 0.015 0.000 1.214 148 W CB 1.379 30.863 29.460 0.041 0.000 1.169 148 W HN 0.533 8.874 8.180 0.267 0.000 0.561 149 K N 1.197 121.733 120.400 0.226 0.000 2.579 149 K HA 0.574 nan 4.320 nan 0.000 0.250 149 K C -1.756 174.835 176.600 -0.015 0.000 0.952 149 K CA -0.812 55.514 56.287 0.064 0.000 0.857 149 K CB 2.574 35.073 32.500 -0.001 0.000 1.123 149 K HN 0.844 9.176 8.250 0.302 0.099 0.433 150 V N 1.896 121.723 119.914 -0.145 0.000 2.328 150 V HA 0.527 nan 4.120 nan 0.000 0.278 150 V C -0.830 175.028 176.094 -0.393 0.000 1.021 150 V CA -2.264 59.772 62.300 -0.440 0.000 0.838 150 V CB 0.384 31.834 31.823 -0.621 0.000 0.999 150 V HN 0.129 8.253 8.190 -0.109 0.000 0.447 151 D N 11.512 131.715 120.400 -0.329 0.000 2.716 151 D HA -0.358 nan 4.640 nan 0.000 0.239 151 D C -0.723 175.510 176.300 -0.112 0.000 1.125 151 D CA 1.478 55.372 54.000 -0.177 0.000 0.681 151 D CB -1.845 38.907 40.800 -0.080 0.000 1.070 151 D HN 1.230 9.271 8.370 -0.381 0.101 0.432 152 N N -9.155 109.483 118.700 -0.103 0.000 2.929 152 N HA -0.497 nan 4.740 nan 0.000 0.234 152 N C -1.152 174.326 175.510 -0.054 0.000 0.908 152 N CA 1.723 54.734 53.050 -0.065 0.000 0.993 152 N CB -1.257 37.201 38.487 -0.047 0.000 1.075 152 N HN 0.540 8.847 8.380 -0.122 0.000 0.603 153 A N -0.944 121.834 122.820 -0.071 0.000 2.320 153 A HA 0.238 nan 4.320 nan 0.000 0.287 153 A C -0.893 176.669 177.584 -0.037 0.000 1.181 153 A CA -0.934 51.072 52.037 -0.052 0.000 0.831 153 A CB 0.820 19.783 19.000 -0.061 0.000 1.102 153 A HN -0.606 7.377 8.150 -0.105 0.104 0.513 154 L N 1.850 123.066 121.223 -0.011 0.000 2.483 154 L HA -0.057 nan 4.340 nan 0.000 0.276 154 L C 0.169 177.055 176.870 0.027 0.000 1.213 154 L CA 1.009 55.858 54.840 0.015 0.000 0.843 154 L CB 0.440 42.507 42.059 0.013 0.000 1.107 154 L HN 0.442 8.665 8.230 -0.013 0.000 0.487 155 Q N 2.284 122.127 119.800 0.072 0.000 2.241 155 Q HA 0.380 nan 4.340 nan 0.000 0.262 155 Q C -1.196 174.851 176.000 0.078 0.000 1.014 155 Q CA -1.608 54.241 55.803 0.076 0.000 0.885 155 Q CB 2.221 31.034 28.738 0.125 0.000 1.311 155 Q HN -0.007 8.325 8.270 0.103 0.000 0.461 156 S N -1.438 114.296 115.700 0.056 0.000 2.548 156 S HA 0.102 nan 4.470 nan 0.000 0.278 156 S C -0.637 173.984 174.600 0.035 0.000 1.150 156 S CA 0.223 58.452 58.200 0.050 0.000 0.907 156 S CB 1.910 65.131 63.200 0.036 0.000 1.108 156 S HN -0.194 8.141 8.310 0.041 0.000 0.459 157 G N 2.224 111.045 108.800 0.036 0.000 2.249 157 G HA2 -0.289 nan 3.960 nan 0.000 0.273 157 G HA3 -0.289 nan 3.960 nan 0.000 0.273 157 G C -1.105 173.802 174.900 0.012 0.000 1.036 157 G CA 1.026 46.139 45.100 0.023 0.000 0.824 157 G HN 0.501 8.819 8.290 0.046 0.000 0.504 158 N N -3.324 115.379 118.700 0.005 0.000 2.261 158 N HA 0.044 nan 4.740 nan 0.000 0.241 158 N C -2.022 173.450 175.510 -0.064 0.000 1.374 158 N CA -0.345 52.689 53.050 -0.027 0.000 0.802 158 N CB 1.037 39.505 38.487 -0.033 0.000 1.339 158 N HN 0.143 8.513 8.380 0.021 0.023 0.498 159 S N -0.886 114.805 115.700 -0.015 0.000 2.568 159 S HA 0.572 nan 4.470 nan 0.000 0.293 159 S C -2.139 172.489 174.600 0.047 0.000 1.089 159 S CA -1.333 56.869 58.200 0.004 0.000 0.945 159 S CB 1.134 64.425 63.200 0.152 0.000 1.077 159 S HN -0.534 7.786 8.310 0.017 0.000 0.485 160 Q N 2.900 122.739 119.800 0.064 0.000 2.268 160 Q HA 0.378 nan 4.340 nan 0.000 0.266 160 Q C -2.382 173.675 176.000 0.096 0.000 1.006 160 Q CA -0.979 54.862 55.803 0.064 0.000 0.824 160 Q CB 3.969 32.725 28.738 0.031 0.000 1.306 160 Q HN 0.518 8.830 8.270 0.071 0.000 0.424 161 E N 3.404 123.660 120.200 0.093 0.000 2.248 161 E HA 0.609 nan 4.350 nan 0.000 0.267 161 E C -1.320 175.329 176.600 0.081 0.000 0.877 161 E CA -1.640 54.821 56.400 0.102 0.000 0.759 161 E CB 2.912 32.679 29.700 0.112 0.000 1.182 161 E HN 0.245 8.652 8.360 0.079 0.000 0.418 162 S N 3.744 119.496 115.700 0.087 0.000 2.474 162 S HA 0.316 nan 4.470 nan 0.000 0.321 162 S C -1.679 172.979 174.600 0.098 0.000 1.080 162 S CA -0.515 57.732 58.200 0.078 0.000 1.106 162 S CB 0.990 64.231 63.200 0.068 0.000 0.984 162 S HN 0.304 8.673 8.310 0.098 0.000 0.464 163 V N 3.958 123.929 119.914 0.095 0.000 2.630 163 V HA 0.553 nan 4.120 nan 0.000 0.305 163 V C -0.559 175.606 176.094 0.118 0.000 1.046 163 V CA -2.328 60.045 62.300 0.122 0.000 0.934 163 V CB 2.184 34.063 31.823 0.094 0.000 1.003 163 V HN 0.442 8.677 8.190 0.076 0.000 0.451 164 T N 6.049 120.691 114.554 0.146 0.000 2.847 164 T HA 0.339 nan 4.350 nan 0.000 0.279 164 T C -0.397 174.416 174.700 0.187 0.000 0.984 164 T CA -1.367 60.811 62.100 0.129 0.000 0.988 164 T CB 1.359 70.282 68.868 0.093 0.000 1.040 164 T HN 0.666 8.902 8.240 0.167 0.104 0.528 165 E N 0.129 120.397 120.200 0.113 0.000 2.371 165 E HA -0.046 nan 4.350 nan 0.000 0.257 165 E C -0.978 175.609 176.600 -0.021 0.000 1.134 165 E CA -0.605 55.858 56.400 0.106 0.000 0.919 165 E CB 0.799 30.531 29.700 0.053 0.000 1.025 165 E HN -0.002 8.403 8.360 0.074 0.000 0.438 166 Q N 2.211 121.912 119.800 -0.166 0.000 2.263 166 Q HA -0.262 nan 4.340 nan 0.000 0.289 166 Q C -0.214 175.647 176.000 -0.231 0.000 1.061 166 Q CA 0.931 56.460 55.803 -0.458 0.000 0.927 166 Q CB 0.380 28.870 28.738 -0.414 0.000 1.154 166 Q HN 0.082 8.332 8.270 -0.033 0.000 0.378 167 D N 6.488 126.749 120.400 -0.232 0.000 2.455 167 D HA -0.126 nan 4.640 nan 0.000 0.241 167 D C 1.012 177.253 176.300 -0.099 0.000 1.138 167 D CA 0.505 54.431 54.000 -0.124 0.000 0.877 167 D CB 0.891 41.627 40.800 -0.107 0.000 1.187 167 D HN -0.034 8.142 8.370 -0.324 0.000 0.451 168 S N 5.412 121.079 115.700 -0.054 0.000 2.607 168 S HA -0.097 nan 4.470 nan 0.000 0.224 168 S C 0.128 174.711 174.600 -0.028 0.000 0.969 168 S CA 2.258 60.439 58.200 -0.032 0.000 0.927 168 S CB -0.065 63.132 63.200 -0.005 0.000 0.772 168 S HN 0.304 8.588 8.310 -0.042 0.000 0.533 169 K N -0.020 120.358 120.400 -0.036 0.000 2.244 169 K HA 0.004 nan 4.320 nan 0.000 0.200 169 K C 0.235 176.809 176.600 -0.043 0.000 1.052 169 K CA 1.517 57.787 56.287 -0.029 0.000 0.980 169 K CB 1.326 33.815 32.500 -0.018 0.000 0.838 169 K HN -0.630 7.734 8.250 -0.044 -0.140 0.481 170 D N -4.737 115.625 120.400 -0.063 0.000 2.562 170 D HA 0.179 nan 4.640 nan 0.000 0.246 170 D C -0.518 175.706 176.300 -0.126 0.000 1.347 170 D CA -0.576 53.377 54.000 -0.078 0.000 0.800 170 D CB 0.235 41.003 40.800 -0.053 0.000 1.111 170 D HN -0.593 7.942 8.370 -0.070 -0.207 0.508 171 S N -2.308 113.300 115.700 -0.153 0.000 3.587 171 S HA -0.494 nan 4.470 nan 0.000 0.337 171 S C -0.983 173.442 174.600 -0.292 0.000 1.119 171 S CA 1.436 59.499 58.200 -0.229 0.000 0.976 171 S CB -1.102 61.954 63.200 -0.239 0.000 0.922 171 S HN 0.184 8.337 8.310 -0.125 0.082 0.503 172 T N -6.459 107.940 114.554 -0.258 0.000 2.942 172 T HA 0.522 nan 4.350 nan 0.000 0.289 172 T C -1.371 173.088 174.700 -0.402 0.000 1.044 172 T CA -2.017 59.944 62.100 -0.232 0.000 1.023 172 T CB 2.534 71.348 68.868 -0.089 0.000 1.123 172 T HN -0.924 7.297 8.240 -0.209 -0.106 0.512 173 Y N -0.787 119.284 120.300 -0.383 0.000 2.528 173 Y HA 0.609 nan 4.550 nan 0.000 0.335 173 Y C -0.779 174.825 175.900 -0.493 0.000 1.093 173 Y CA -2.302 55.499 58.100 -0.498 0.000 1.134 173 Y CB 3.404 41.421 38.460 -0.740 0.000 1.253 173 Y HN 0.814 8.918 8.280 -0.294 0.000 0.478 174 S N -0.844 114.891 115.700 0.058 0.000 2.538 174 S HA 0.801 nan 4.470 nan 0.000 0.288 174 S C -2.525 172.269 174.600 0.323 0.000 1.108 174 S CA -0.484 57.870 58.200 0.257 0.000 0.971 174 S CB 2.530 65.822 63.200 0.152 0.000 1.041 174 S HN 0.408 8.783 8.310 0.109 0.000 0.483 175 L N 3.215 124.682 121.223 0.407 0.000 2.354 175 L HA 0.952 nan 4.340 nan 0.000 0.264 175 L C -2.773 174.192 176.870 0.158 0.000 1.008 175 L CA -1.468 53.527 54.840 0.259 0.000 0.819 175 L CB 4.062 46.288 42.059 0.278 0.000 1.339 175 L HN 0.830 9.332 8.230 0.453 0.000 0.420 176 S N 2.294 118.078 115.700 0.140 0.000 2.707 176 S HA 0.478 nan 4.470 nan 0.000 0.303 176 S C -2.016 172.681 174.600 0.162 0.000 1.132 176 S CA -1.637 56.652 58.200 0.147 0.000 1.046 176 S CB 1.308 64.588 63.200 0.134 0.000 1.004 176 S HN 0.466 8.857 8.310 0.136 0.000 0.483 177 S N 6.227 122.057 115.700 0.217 0.000 2.525 177 S HA 0.582 nan 4.470 nan 0.000 0.290 177 S C -1.629 173.209 174.600 0.396 0.000 1.152 177 S CA -1.498 56.890 58.200 0.314 0.000 1.072 177 S CB 2.014 65.438 63.200 0.374 0.000 1.027 177 S HN 0.855 9.189 8.310 0.214 0.104 0.500 178 T N 7.938 122.644 114.554 0.254 0.000 2.840 178 T HA 0.478 nan 4.350 nan 0.000 0.287 178 T C -1.938 172.652 174.700 -0.183 0.000 0.991 178 T CA -0.203 61.935 62.100 0.063 0.000 0.964 178 T CB 1.883 70.766 68.868 0.025 0.000 0.954 178 T HN 0.494 8.765 8.240 0.220 0.101 0.438 179 L N 7.702 128.580 121.223 -0.575 0.000 2.275 179 L HA 0.580 nan 4.340 nan 0.000 0.288 179 L C -1.903 174.736 176.870 -0.386 0.000 1.046 179 L CA -1.344 53.042 54.840 -0.757 0.000 0.805 179 L CB 2.407 43.613 42.059 -1.422 0.000 1.193 179 L HN 0.619 8.492 8.230 -0.595 0.000 0.426 180 T N 9.962 124.372 114.554 -0.240 0.000 2.809 180 T HA 0.537 nan 4.350 nan 0.000 0.296 180 T C -0.825 173.818 174.700 -0.095 0.000 1.015 180 T CA -0.223 61.786 62.100 -0.152 0.000 0.954 180 T CB 0.108 68.914 68.868 -0.103 0.000 0.950 180 T HN 0.276 8.382 8.240 -0.224 0.000 0.450 181 L N 6.425 127.604 121.223 -0.074 0.000 2.341 181 L HA 0.533 nan 4.340 nan 0.000 0.267 181 L C -0.686 176.193 176.870 0.014 0.000 1.009 181 L CA -1.777 53.071 54.840 0.013 0.000 0.819 181 L CB 4.447 46.578 42.059 0.121 0.000 1.323 181 L HN 0.631 8.788 8.230 -0.123 0.000 0.425 182 S N 0.143 115.871 115.700 0.047 0.000 2.584 182 S HA 0.010 nan 4.470 nan 0.000 0.270 182 S C 0.940 175.591 174.600 0.086 0.000 1.346 182 S CA -0.498 57.728 58.200 0.043 0.000 1.018 182 S CB 0.859 64.086 63.200 0.045 0.000 0.899 182 S HN 0.349 8.695 8.310 0.059 0.000 0.542 183 K N 3.358 123.799 120.400 0.068 0.000 2.152 183 K HA -0.421 nan 4.320 nan 0.000 0.206 183 K C 1.327 178.021 176.600 0.156 0.000 1.048 183 K CA 3.560 59.918 56.287 0.118 0.000 0.933 183 K CB -0.227 32.317 32.500 0.074 0.000 0.721 183 K HN 0.076 8.257 8.250 0.037 0.091 0.447 184 A N -1.774 121.109 122.820 0.105 0.000 1.841 184 A HA -0.240 nan 4.320 nan 0.000 0.214 184 A C 2.135 179.785 177.584 0.110 0.000 1.195 184 A CA 3.100 55.188 52.037 0.085 0.000 0.611 184 A CB -0.887 18.146 19.000 0.055 0.000 0.835 184 A HN 0.136 8.312 8.150 0.082 0.023 0.443 185 D N -1.351 119.134 120.400 0.142 0.000 2.149 185 D HA -0.305 nan 4.640 nan 0.000 0.198 185 D C 1.811 178.309 176.300 0.330 0.000 0.990 185 D CA 3.327 57.449 54.000 0.203 0.000 0.839 185 D CB -0.199 40.717 40.800 0.194 0.000 0.948 185 D HN -0.712 7.732 8.370 0.124 0.000 0.460 186 Y N -0.431 119.975 120.300 0.177 0.000 2.114 186 Y HA -0.417 nan 4.550 nan 0.000 0.284 186 Y C 1.739 177.771 175.900 0.221 0.000 1.143 186 Y CA 2.879 61.108 58.100 0.216 0.000 1.135 186 Y CB 0.409 38.905 38.460 0.061 0.000 0.980 186 Y HN -0.241 8.228 8.280 0.339 0.014 0.499 187 E N -2.256 117.980 120.200 0.061 0.000 2.204 187 E HA -0.381 nan 4.350 nan 0.000 0.195 187 E C 2.358 178.908 176.600 -0.083 0.000 0.990 187 E CA 2.589 58.959 56.400 -0.051 0.000 0.821 187 E CB -0.791 28.922 29.700 0.021 0.000 0.750 187 E HN -0.206 8.269 8.360 0.192 0.000 0.477 188 K N -3.583 116.765 120.400 -0.086 0.000 2.439 188 K HA -0.213 nan 4.320 nan 0.000 0.197 188 K C 0.513 176.818 176.600 -0.491 0.000 1.041 188 K CA 0.966 57.086 56.287 -0.279 0.000 0.970 188 K CB 0.331 32.612 32.500 -0.364 0.000 0.773 188 K HN -0.653 7.465 8.250 0.002 0.133 0.479 189 H N -3.028 116.001 119.070 -0.069 0.000 2.834 189 H HA 0.300 nan 4.556 nan 0.000 0.369 189 H C -1.356 173.887 175.328 -0.142 0.000 1.174 189 H CA -0.916 55.050 56.048 -0.137 0.000 1.165 189 H CB 3.452 33.069 29.762 -0.242 0.000 1.820 189 H HN -0.487 7.629 8.280 0.005 0.167 0.558 190 K N 0.563 120.927 120.400 -0.059 0.000 2.309 190 K HA 0.163 nan 4.320 nan 0.000 0.210 190 K C -0.278 176.228 176.600 -0.158 0.000 1.114 190 K CA 0.997 57.240 56.287 -0.072 0.000 0.912 190 K CB 1.914 34.376 32.500 -0.062 0.000 1.198 190 K HN -0.153 8.422 8.250 -0.065 -0.364 0.471 191 V N 1.456 121.206 119.914 -0.274 0.000 2.385 191 V HA 0.222 nan 4.120 nan 0.000 0.269 191 V C -1.143 174.627 176.094 -0.539 0.000 1.043 191 V CA -0.421 61.694 62.300 -0.307 0.000 0.906 191 V CB -1.047 30.669 31.823 -0.179 0.000 0.995 191 V HN -0.408 7.946 8.190 -0.235 -0.305 0.467 192 Y N 7.364 127.424 120.300 -0.400 0.000 2.342 192 Y HA 0.491 nan 4.550 nan 0.000 0.338 192 Y C -1.860 174.049 175.900 0.016 0.000 0.965 192 Y CA -1.789 56.190 58.100 -0.201 0.000 1.159 192 Y CB 1.118 39.377 38.460 -0.334 0.000 1.157 192 Y HN 0.610 8.644 8.280 -0.411 0.000 0.486 193 A N 3.811 126.749 122.820 0.198 0.000 2.380 193 A HA 0.868 nan 4.320 nan 0.000 0.315 193 A C -2.624 174.977 177.584 0.027 0.000 1.101 193 A CA -2.668 49.438 52.037 0.115 0.000 0.771 193 A CB 3.769 22.774 19.000 0.009 0.000 1.287 193 A HN 1.026 9.176 8.150 0.171 0.102 0.436 194 c N 2.348 120.821 118.600 -0.212 0.000 2.381 194 c HA 0.576 nan 4.570 nan 0.000 0.328 194 c C -1.982 171.885 174.090 -0.372 0.000 1.190 194 c CA -2.009 53.949 56.329 -0.618 0.000 1.369 194 c CB 1.423 43.435 42.510 -0.831 0.000 2.029 194 c HN 0.889 9.050 8.230 -0.114 0.000 0.448 195 E N 8.738 128.737 120.200 -0.336 0.000 2.055 195 E HA 0.491 nan 4.350 nan 0.000 0.274 195 E C -2.174 174.296 176.600 -0.217 0.000 0.949 195 E CA -1.297 54.975 56.400 -0.213 0.000 0.775 195 E CB 2.457 32.072 29.700 -0.143 0.000 1.097 195 E HN 0.751 8.766 8.360 -0.395 0.108 0.404 196 V N 8.172 127.966 119.914 -0.199 0.000 2.370 196 V HA 0.618 nan 4.120 nan 0.000 0.279 196 V C -2.230 173.786 176.094 -0.129 0.000 1.029 196 V CA -2.150 60.035 62.300 -0.192 0.000 0.870 196 V CB 1.912 33.592 31.823 -0.239 0.000 0.984 196 V HN 0.795 8.875 8.190 -0.184 0.000 0.451 197 T N 12.108 126.600 114.554 -0.103 0.000 2.779 197 T HA 0.581 nan 4.350 nan 0.000 0.280 197 T C -2.202 172.493 174.700 -0.008 0.000 0.987 197 T CA -0.618 61.448 62.100 -0.057 0.000 0.966 197 T CB 0.934 69.768 68.868 -0.057 0.000 0.933 197 T HN 0.394 8.564 8.240 -0.118 0.000 0.442 198 H N 4.579 123.587 119.070 -0.105 0.000 2.946 198 H HA 0.387 nan 4.556 nan 0.000 0.365 198 H C -0.263 175.042 175.328 -0.038 0.000 1.197 198 H CA -1.055 54.942 56.048 -0.085 0.000 1.131 198 H CB 2.663 32.358 29.762 -0.111 0.000 1.849 198 H HN 0.274 8.574 8.280 0.034 0.000 0.555 199 Q N 4.829 124.188 119.800 -0.734 0.000 2.224 199 Q HA -0.146 nan 4.340 nan 0.000 0.203 199 Q C 0.855 176.748 176.000 -0.178 0.000 0.970 199 Q CA 2.283 57.845 55.803 -0.401 0.000 0.865 199 Q CB 0.389 28.875 28.738 -0.420 0.000 0.922 199 Q HN 0.798 8.146 8.270 -1.537 0.000 0.445 200 G N -2.425 106.344 108.800 -0.052 0.000 3.233 200 G HA2 0.012 nan 3.960 nan 0.000 0.227 200 G HA3 0.012 nan 3.960 nan 0.000 0.227 200 G C -1.147 173.811 174.900 0.097 0.000 1.175 200 G CA -0.474 44.694 45.100 0.114 0.000 0.781 200 G HN -0.010 8.192 8.290 -0.102 0.027 0.542 201 L N -0.244 121.014 121.223 0.058 0.000 2.298 201 L HA 0.263 nan 4.340 nan 0.000 0.284 201 L C 0.379 177.251 176.870 0.003 0.000 1.013 201 L CA -1.623 53.237 54.840 0.033 0.000 0.824 201 L CB 1.374 43.452 42.059 0.032 0.000 1.221 201 L HN -0.613 7.425 8.230 0.018 0.202 0.418 202 S N 5.882 121.584 115.700 0.004 0.000 2.368 202 S HA -0.155 nan 4.470 nan 0.000 0.225 202 S C -0.281 174.312 174.600 -0.011 0.000 1.030 202 S CA 1.959 60.156 58.200 -0.004 0.000 0.999 202 S CB 0.268 63.468 63.200 -0.000 0.000 0.844 202 S HN 0.633 8.949 8.310 0.010 0.000 0.459 203 S N -0.756 114.937 115.700 -0.012 0.000 2.548 203 S HA 0.585 nan 4.470 nan 0.000 0.286 203 S C -2.859 171.726 174.600 -0.025 0.000 1.098 203 S CA -2.533 55.656 58.200 -0.018 0.000 0.930 203 S CB 1.435 64.625 63.200 -0.016 0.000 1.070 203 S HN -0.431 7.867 8.310 -0.008 0.007 0.480 204 P HA -0.066 nan 4.420 nan 0.000 0.263 204 P C -1.478 175.791 177.300 -0.051 0.000 1.195 204 P CA 0.245 63.317 63.100 -0.047 0.000 0.762 204 P CB 0.346 32.015 31.700 -0.051 0.000 0.799 205 V N 6.935 126.811 119.914 -0.064 0.000 2.498 205 V HA 0.105 nan 4.120 nan 0.000 0.279 205 V C -0.561 175.481 176.094 -0.086 0.000 1.048 205 V CA 0.015 62.275 62.300 -0.067 0.000 0.967 205 V CB 1.634 33.413 31.823 -0.074 0.000 0.988 205 V HN 0.268 8.415 8.190 -0.071 0.000 0.473 206 T N 8.730 123.243 114.554 -0.068 0.000 2.809 206 T HA 0.503 nan 4.350 nan 0.000 0.284 206 T C -0.862 173.809 174.700 -0.049 0.000 0.992 206 T CA -0.756 61.300 62.100 -0.073 0.000 0.957 206 T CB 0.832 69.667 68.868 -0.056 0.000 0.942 206 T HN 0.241 8.451 8.240 -0.050 0.000 0.439 207 K N 5.718 126.083 120.400 -0.058 0.000 2.203 207 K HA 0.565 nan 4.320 nan 0.000 0.251 207 K C -1.505 175.122 176.600 0.045 0.000 0.944 207 K CA -2.183 54.100 56.287 -0.008 0.000 0.829 207 K CB 3.184 35.672 32.500 -0.020 0.000 1.125 207 K HN 0.574 8.762 8.250 -0.104 0.000 0.430 208 S N -0.602 115.168 115.700 0.116 0.000 2.615 208 S HA 0.775 nan 4.470 nan 0.000 0.268 208 S C -1.613 173.174 174.600 0.312 0.000 1.146 208 S CA -0.552 57.773 58.200 0.207 0.000 0.818 208 S CB 3.141 66.395 63.200 0.090 0.000 1.111 208 S HN 0.117 8.487 8.310 0.101 0.000 0.465 209 F N -5.093 114.941 119.950 0.141 0.000 2.645 209 F HA 0.331 nan 4.527 nan 0.000 0.310 209 F C -2.651 173.250 175.800 0.169 0.000 1.102 209 F CA -1.399 56.679 58.000 0.130 0.000 0.952 209 F CB 1.882 40.957 39.000 0.125 0.000 1.326 209 F HN 0.550 8.945 8.300 0.160 0.000 0.456 210 N N 1.241 120.032 118.700 0.152 0.000 2.425 210 N HA 0.262 nan 4.740 nan 0.000 0.268 210 N C -1.105 174.496 175.510 0.151 0.000 0.991 210 N CA -0.558 52.517 53.050 0.042 0.000 0.931 210 N CB 1.362 39.886 38.487 0.062 0.000 1.130 210 N HN 0.272 8.831 8.380 0.297 0.000 0.493 211 R N 4.598 125.134 120.500 0.060 0.000 2.756 211 R HA -0.123 nan 4.340 nan 0.000 0.264 211 R C -0.120 176.252 176.300 0.120 0.000 1.026 211 R CA 1.045 57.224 56.100 0.132 0.000 1.121 211 R CB 0.792 31.073 30.300 -0.031 0.000 0.999 211 R HN 0.563 8.687 8.270 -0.025 0.130 0.449 212 G N 0.000 108.886 108.800 0.144 0.000 5.446 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 nan 3.960 nan 0.000 0.244 212 G CA 0.000 45.161 45.100 0.102 0.000 0.502 212 G HN 0.000 8.409 8.290 0.198 0.000 0.925