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 1fe8_1_I DATA FIRST_RESID 1 DATA SEQUENCE DVKLVQSGPG LVAPSQSLSI TcTVSGFSLT TYGVSWVRQP PGKGLEWLGV DATA SEQUENCE IWGDGNTTYH SALISRLSIS KDNSRSQVFL KLNSLHTDDT ATYYcAGNYY DATA SEQUENCE GMDYWGQGTS VTVSSAETTA PSVYKLEPVX XXXXXSSVTL GcLVKGYFPE DATA SEQUENCE PVTLTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVTSSTW PSQSITcNVA DATA SEQUENCE HPASSTKVDK KIEPRG 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 0.000 176.221 176.300 -0.131 0.000 2.045 1 D CA 0.000 53.952 54.000 -0.080 0.000 0.868 1 D CB 0.000 40.758 40.800 -0.070 0.000 0.688 2 V N 2.178 121.974 119.914 -0.197 0.000 2.555 2 V HA 0.378 4.500 4.120 0.003 0.000 0.286 2 V C 0.245 176.234 176.094 -0.176 0.000 1.044 2 V CA 0.526 62.648 62.300 -0.298 0.000 1.026 2 V CB 0.986 32.366 31.823 -0.739 0.000 0.981 2 V HN 0.268 nan 8.190 nan 0.000 0.480 3 K N 4.013 124.325 120.400 -0.146 0.000 2.562 3 K HA 0.727 5.049 4.320 0.003 0.000 0.267 3 K C -2.334 174.225 176.600 -0.069 0.000 0.938 3 K CA -0.777 55.473 56.287 -0.062 0.000 0.840 3 K CB 1.884 34.347 32.500 -0.061 0.000 1.390 3 K HN 0.444 nan 8.250 nan 0.000 0.428 4 L N 2.377 123.603 121.223 0.004 0.000 2.455 4 L HA 0.555 4.897 4.340 0.003 0.000 0.264 4 L C -1.336 175.542 176.870 0.013 0.000 0.968 4 L CA -0.785 54.048 54.840 -0.012 0.000 0.827 4 L CB 2.215 44.294 42.059 0.033 0.000 1.317 4 L HN 0.319 nan 8.230 nan 0.000 0.407 5 V N 1.538 121.447 119.914 -0.008 0.000 2.577 5 V HA 0.529 4.651 4.120 0.003 0.000 0.303 5 V C -0.545 175.569 176.094 0.033 0.000 1.042 5 V CA -0.796 61.514 62.300 0.018 0.000 0.872 5 V CB 1.692 33.520 31.823 0.008 0.000 0.998 5 V HN 0.698 nan 8.190 nan 0.000 0.423 6 Q N 1.826 121.662 119.800 0.060 0.000 2.259 6 Q HA 0.639 4.981 4.340 0.003 0.000 0.249 6 Q C -0.268 175.790 176.000 0.096 0.000 0.914 6 Q CA 0.061 55.934 55.803 0.118 0.000 0.904 6 Q CB 1.574 30.407 28.738 0.159 0.000 1.213 6 Q HN 0.776 nan 8.270 nan 0.000 0.428 7 S N 0.943 116.712 115.700 0.116 0.000 2.640 7 S HA 0.823 5.295 4.470 0.003 0.000 0.320 7 S C -0.568 174.065 174.600 0.055 0.000 1.097 7 S CA -0.689 57.553 58.200 0.069 0.000 1.092 7 S CB 1.212 64.452 63.200 0.067 0.000 0.988 7 S HN 0.707 nan 8.310 nan 0.000 0.470 8 G N 2.497 111.309 108.800 0.019 0.000 2.694 8 G HA2 0.665 4.627 3.960 0.003 0.000 0.290 8 G HA3 0.665 4.627 3.960 0.003 0.000 0.290 8 G C -1.813 173.064 174.900 -0.039 0.000 1.386 8 G CA -1.226 43.862 45.100 -0.021 0.000 0.872 8 G HN 0.453 nan 8.290 nan 0.000 0.475 9 P HA 0.052 nan 4.420 nan 0.000 0.213 9 P C 1.417 178.683 177.300 -0.056 0.000 1.170 9 P CA 2.463 65.528 63.100 -0.059 0.000 0.893 9 P CB 0.201 31.859 31.700 -0.070 0.000 0.784 10 G N -0.163 108.605 108.800 -0.054 0.000 2.792 10 G HA2 -0.160 3.802 3.960 0.003 0.000 0.201 10 G HA3 -0.160 3.802 3.960 0.003 0.000 0.201 10 G C -0.462 174.409 174.900 -0.048 0.000 1.322 10 G CA 0.021 45.091 45.100 -0.051 0.000 0.910 10 G HN 0.619 nan 8.290 nan 0.000 0.535 11 L N 1.436 122.629 121.223 -0.050 0.000 2.381 11 L HA 0.887 5.229 4.340 0.003 0.000 0.274 11 L C -0.719 176.146 176.870 -0.009 0.000 0.988 11 L CA -1.082 53.742 54.840 -0.027 0.000 0.824 11 L CB 2.233 44.267 42.059 -0.042 0.000 1.263 11 L HN 0.435 nan 8.230 nan 0.000 0.410 12 V N 4.232 124.153 119.914 0.012 0.000 2.760 12 V HA 0.830 4.952 4.120 0.003 0.000 0.309 12 V C 0.093 176.203 176.094 0.027 0.000 1.077 12 V CA -0.445 61.855 62.300 0.001 0.000 0.910 12 V CB 1.763 33.568 31.823 -0.030 0.000 1.008 12 V HN 1.015 nan 8.190 nan 0.000 0.424 13 A N 6.101 128.931 122.820 0.016 0.000 2.351 13 A HA 0.784 5.106 4.320 0.003 0.000 0.257 13 A C -2.544 175.034 177.584 -0.010 0.000 1.087 13 A CA -1.330 50.718 52.037 0.017 0.000 0.798 13 A CB 0.156 19.161 19.000 0.009 0.000 1.033 13 A HN 0.635 nan 8.150 nan 0.000 0.488 14 P HA 0.198 nan 4.420 nan 0.000 0.270 14 P C 0.635 177.878 177.300 -0.095 0.000 1.223 14 P CA 0.844 63.899 63.100 -0.075 0.000 0.785 14 P CB 0.701 32.339 31.700 -0.104 0.000 0.923 15 S N -2.605 113.014 115.700 -0.136 0.000 2.675 15 S HA -0.267 4.205 4.470 0.003 0.000 0.258 15 S C 0.669 175.230 174.600 -0.065 0.000 1.282 15 S CA 1.506 59.642 58.200 -0.106 0.000 1.471 15 S CB -1.637 61.503 63.200 -0.099 0.000 1.848 15 S HN 0.739 nan 8.310 nan 0.000 0.655 16 Q N 1.175 120.941 119.800 -0.056 0.000 2.247 16 Q HA 0.517 4.859 4.340 0.003 0.000 0.184 16 Q C 0.245 176.212 176.000 -0.055 0.000 1.067 16 Q CA 0.262 56.036 55.803 -0.049 0.000 1.115 16 Q CB 0.780 29.494 28.738 -0.041 0.000 1.147 16 Q HN 0.538 nan 8.270 nan 0.000 0.599 17 S N 0.153 115.814 115.700 -0.065 0.000 2.542 17 S HA 0.566 5.038 4.470 0.003 0.000 0.293 17 S C -1.298 173.237 174.600 -0.108 0.000 1.089 17 S CA -0.953 57.196 58.200 -0.084 0.000 0.961 17 S CB 1.467 64.614 63.200 -0.088 0.000 1.062 17 S HN 0.514 nan 8.310 nan 0.000 0.483 18 L N 2.247 123.382 121.223 -0.147 0.000 2.296 18 L HA 0.750 5.092 4.340 0.003 0.000 0.286 18 L C -0.776 175.952 176.870 -0.236 0.000 1.023 18 L CA 0.189 54.906 54.840 -0.205 0.000 0.812 18 L CB 1.496 43.381 42.059 -0.289 0.000 1.223 18 L HN 0.822 nan 8.230 nan 0.000 0.421 19 S N 6.164 121.740 115.700 -0.206 0.000 2.561 19 S HA 0.753 5.224 4.470 0.003 0.000 0.303 19 S C -0.653 173.841 174.600 -0.177 0.000 1.110 19 S CA -0.418 57.666 58.200 -0.193 0.000 1.034 19 S CB 1.116 64.237 63.200 -0.131 0.000 1.010 19 S HN 0.527 nan 8.310 nan 0.000 0.482 20 I N 1.942 122.384 120.570 -0.213 0.000 2.582 20 I HA 0.410 4.582 4.170 0.003 0.000 0.292 20 I C -0.391 175.768 176.117 0.069 0.000 1.066 20 I CA -0.552 60.686 61.300 -0.103 0.000 1.053 20 I CB 2.542 40.434 38.000 -0.181 0.000 1.241 20 I HN 0.386 nan 8.210 nan 0.000 0.421 21 T N 3.897 118.575 114.554 0.208 0.000 2.797 21 T HA 0.259 4.611 4.350 0.003 0.000 0.279 21 T C -0.884 173.983 174.700 0.279 0.000 0.991 21 T CA -0.327 61.948 62.100 0.291 0.000 0.979 21 T CB 1.289 70.325 68.868 0.279 0.000 0.943 21 T HN 0.650 nan 8.240 nan 0.000 0.444 22 c N 4.515 123.257 118.600 0.238 0.000 2.271 22 c HA 0.627 5.199 4.570 0.003 0.000 0.323 22 c C 0.345 174.404 174.090 -0.052 0.000 1.245 22 c CA -0.353 56.025 56.329 0.081 0.000 1.548 22 c CB -1.029 41.443 42.510 -0.063 0.000 2.214 22 c HN 0.902 nan 8.230 nan 0.000 0.477 23 T N 5.871 120.395 114.554 -0.049 0.000 2.744 23 T HA 0.460 4.812 4.350 0.003 0.000 0.291 23 T C -0.017 174.596 174.700 -0.144 0.000 0.957 23 T CA -0.191 61.854 62.100 -0.092 0.000 1.002 23 T CB 1.018 69.855 68.868 -0.051 0.000 0.919 23 T HN 0.585 nan 8.240 nan 0.000 0.468 24 V N 3.362 123.139 119.914 -0.229 0.000 2.732 24 V HA 0.841 4.963 4.120 0.003 0.000 0.310 24 V C 0.001 175.846 176.094 -0.416 0.000 1.053 24 V CA -0.703 61.365 62.300 -0.387 0.000 0.957 24 V CB 1.944 33.395 31.823 -0.619 0.000 1.018 24 V HN 1.065 nan 8.190 nan 0.000 0.452 25 S N 1.136 116.542 115.700 -0.490 0.000 2.592 25 S HA 0.705 5.177 4.470 0.003 0.000 0.275 25 S C 0.039 174.398 174.600 -0.402 0.000 1.169 25 S CA 0.235 58.208 58.200 -0.379 0.000 0.958 25 S CB 1.497 64.565 63.200 -0.220 0.000 1.095 25 S HN 2.032 nan 8.310 nan 0.000 0.471 26 G N 1.460 110.046 108.800 -0.356 0.000 2.380 26 G HA2 0.024 3.986 3.960 0.003 0.000 0.197 26 G HA3 0.024 3.986 3.960 0.003 0.000 0.197 26 G C -0.293 174.499 174.900 -0.180 0.000 1.001 26 G CA 0.207 45.157 45.100 -0.251 0.000 0.668 26 G HN 1.908 nan 8.290 nan 0.000 0.483 27 F N 0.182 119.957 119.950 -0.292 0.000 2.685 27 F HA 0.880 5.402 4.527 -0.009 0.000 0.315 27 F C -0.307 175.391 175.800 -0.170 0.000 1.126 27 F CA -1.154 56.658 58.000 -0.313 0.000 0.950 27 F CB 1.356 39.900 39.000 -0.761 0.000 1.360 27 F HN 0.287 nan 8.300 nan 0.000 0.469 28 S N 1.224 117.067 115.700 0.238 0.000 2.480 28 S HA 0.459 4.931 4.470 0.003 0.000 0.286 28 S C 0.451 175.248 174.600 0.329 0.000 1.180 28 S CA -0.772 57.535 58.200 0.178 0.000 1.075 28 S CB 0.674 63.963 63.200 0.148 0.000 0.996 28 S HN 0.791 nan 8.310 nan 0.000 0.487 29 L N 4.232 125.572 121.223 0.194 0.000 2.622 29 L HA 0.013 4.355 4.340 0.003 0.000 0.233 29 L C 1.853 178.851 176.870 0.213 0.000 1.156 29 L CA 0.539 55.519 54.840 0.233 0.000 0.866 29 L CB -0.665 41.460 42.059 0.110 0.000 0.980 29 L HN 0.688 nan 8.230 nan 0.000 0.448 30 T N -1.946 112.724 114.554 0.193 0.000 3.035 30 T HA -0.046 4.306 4.350 0.003 0.000 0.259 30 T C 1.867 176.680 174.700 0.189 0.000 1.078 30 T CA 1.208 63.404 62.100 0.160 0.000 1.132 30 T CB 0.226 69.165 68.868 0.118 0.000 0.900 30 T HN 0.286 nan 8.240 nan 0.000 0.480 31 T N 0.100 114.809 114.554 0.257 0.000 2.980 31 T HA 0.201 4.553 4.350 0.003 0.000 0.239 31 T C 0.102 174.978 174.700 0.293 0.000 1.011 31 T CA 0.229 62.486 62.100 0.261 0.000 1.171 31 T CB -0.147 68.903 68.868 0.302 0.000 0.873 31 T HN 0.173 nan 8.240 nan 0.000 0.431 32 Y N 1.868 122.293 120.300 0.209 0.000 2.319 32 Y HA 0.530 5.083 4.550 0.005 0.000 0.328 32 Y C 1.151 177.170 175.900 0.199 0.000 1.133 32 Y CA -0.870 57.319 58.100 0.148 0.000 1.265 32 Y CB 0.292 38.654 38.460 -0.164 0.000 1.218 32 Y HN 0.178 nan 8.280 nan 0.000 0.508 33 G N 1.311 110.323 108.800 0.354 0.000 2.547 33 G HA2 0.498 4.460 3.960 0.003 0.000 0.291 33 G HA3 0.498 4.460 3.960 0.003 0.000 0.291 33 G C -1.382 173.537 174.900 0.030 0.000 1.211 33 G CA -0.540 44.674 45.100 0.190 0.000 0.950 33 G HN 0.461 nan 8.290 nan 0.000 0.504 34 V N 0.253 120.097 119.914 -0.116 0.000 2.525 34 V HA 0.486 4.608 4.120 0.003 0.000 0.299 34 V C -0.156 175.795 176.094 -0.240 0.000 1.034 34 V CA -0.618 61.602 62.300 -0.134 0.000 0.863 34 V CB 1.658 33.438 31.823 -0.071 0.000 0.999 34 V HN 0.767 nan 8.190 nan 0.000 0.423 35 S N 3.125 118.653 115.700 -0.286 0.000 2.638 35 S HA 0.693 5.165 4.470 0.003 0.000 0.298 35 S C -1.352 173.028 174.600 -0.366 0.000 1.111 35 S CA -0.516 57.556 58.200 -0.213 0.000 1.027 35 S CB 1.452 64.641 63.200 -0.019 0.000 1.064 35 S HN 0.613 nan 8.310 nan 0.000 0.525 36 W N 1.064 122.243 121.300 -0.202 0.000 2.587 36 W HA 0.684 5.349 4.660 0.009 0.000 0.324 36 W C -0.897 175.535 176.519 -0.145 0.000 1.040 36 W CA -0.443 56.832 57.345 -0.116 0.000 1.222 36 W CB 1.275 30.698 29.460 -0.060 0.000 1.381 36 W HN 0.285 nan 8.180 nan 0.000 0.483 37 V N 3.852 123.884 119.914 0.195 0.000 2.876 37 V HA 0.645 4.767 4.120 0.003 0.000 0.312 37 V C -0.431 175.805 176.094 0.237 0.000 1.085 37 V CA -1.366 61.038 62.300 0.175 0.000 0.945 37 V CB 2.210 34.116 31.823 0.139 0.000 1.017 37 V HN 0.572 nan 8.190 nan 0.000 0.428 38 R N 2.710 123.259 120.500 0.081 0.000 2.795 38 R HA 0.750 5.092 4.340 0.003 0.000 0.275 38 R C -1.117 175.187 176.300 0.006 0.000 0.981 38 R CA -0.889 55.129 56.100 -0.137 0.000 0.917 38 R CB 2.279 32.136 30.300 -0.738 0.000 1.202 38 R HN 0.650 nan 8.270 nan 0.000 0.469 39 Q N 3.530 123.350 119.800 0.034 0.000 2.454 39 Q HA 0.369 4.711 4.340 0.003 0.000 0.255 39 Q C -2.310 173.709 176.000 0.030 0.000 1.034 39 Q CA -2.286 53.574 55.803 0.093 0.000 0.736 39 Q CB 1.857 30.733 28.738 0.230 0.000 1.210 39 Q HN 0.476 nan 8.270 nan 0.000 0.500 40 P HA 0.128 nan 4.420 nan 0.000 0.272 40 P C -2.201 175.129 177.300 0.051 0.000 1.240 40 P CA -0.917 62.196 63.100 0.022 0.000 0.791 40 P CB 0.491 32.203 31.700 0.019 0.000 0.978 41 P HA -0.224 nan 4.420 nan 0.000 0.214 41 P C 1.181 178.519 177.300 0.063 0.000 1.099 41 P CA 2.595 65.738 63.100 0.071 0.000 0.976 41 P CB -0.544 31.201 31.700 0.076 0.000 0.774 42 G N -2.650 106.182 108.800 0.054 0.000 3.899 42 G HA2 0.130 4.092 3.960 0.003 0.000 0.293 42 G HA3 0.130 4.092 3.960 0.003 0.000 0.293 42 G C 0.164 175.089 174.900 0.042 0.000 1.054 42 G CA -0.180 44.949 45.100 0.048 0.000 0.846 42 G HN 0.096 nan 8.290 nan 0.000 0.525 43 K N -0.299 120.127 120.400 0.044 0.000 2.312 43 K HA 0.698 5.020 4.320 0.003 0.000 0.236 43 K C 0.386 177.014 176.600 0.047 0.000 1.079 43 K CA -0.685 55.627 56.287 0.042 0.000 0.900 43 K CB 0.693 33.216 32.500 0.038 0.000 1.297 43 K HN 0.063 nan 8.250 nan 0.000 0.498 44 G N -0.022 108.807 108.800 0.049 0.000 2.511 44 G HA2 0.506 4.468 3.960 0.003 0.000 0.316 44 G HA3 0.506 4.468 3.960 0.003 0.000 0.316 44 G C -0.338 174.605 174.900 0.073 0.000 1.210 44 G CA -0.827 44.306 45.100 0.055 0.000 0.969 44 G HN 0.290 nan 8.290 nan 0.000 0.492 45 L N 0.181 121.457 121.223 0.089 0.000 2.506 45 L HA 0.182 4.524 4.340 0.003 0.000 0.281 45 L C 0.312 177.266 176.870 0.140 0.000 1.228 45 L CA 0.621 55.537 54.840 0.127 0.000 0.850 45 L CB 0.315 42.469 42.059 0.159 0.000 1.110 45 L HN 0.516 nan 8.230 nan 0.000 0.496 46 E N 1.699 121.988 120.200 0.150 0.000 2.272 46 E HA 0.169 4.521 4.350 0.003 0.000 0.269 46 E C -1.578 175.167 176.600 0.241 0.000 0.877 46 E CA -0.754 55.750 56.400 0.174 0.000 0.755 46 E CB 1.980 31.732 29.700 0.086 0.000 1.192 46 E HN 0.431 nan 8.360 nan 0.000 0.422 47 W N 4.912 126.296 121.300 0.139 0.000 2.316 47 W HA 0.273 4.933 4.660 0.001 0.000 0.311 47 W C -0.355 176.289 176.519 0.208 0.000 1.217 47 W CA -0.246 57.189 57.345 0.150 0.000 1.199 47 W CB 0.525 30.064 29.460 0.130 0.000 1.202 47 W HN 0.613 nan 8.180 nan 0.000 0.528 48 L N 5.023 125.950 121.223 -0.493 0.000 2.262 48 L HA 0.552 4.894 4.340 0.003 0.000 0.197 48 L C 1.256 177.614 176.870 -0.854 0.000 1.073 48 L CA 0.582 55.174 54.840 -0.413 0.000 0.800 48 L CB -0.697 41.291 42.059 -0.119 0.000 0.987 48 L HN 0.611 nan 8.230 nan 0.000 0.470 49 G N -0.960 107.079 108.800 -1.269 0.000 2.349 49 G HA2 0.441 4.403 3.960 0.003 0.000 0.294 49 G HA3 0.441 4.403 3.960 0.003 0.000 0.294 49 G C -2.238 172.372 174.900 -0.484 0.000 1.380 49 G CA -0.092 44.406 45.100 -1.004 0.000 0.811 49 G HN -0.172 nan 8.290 nan 0.000 0.519 50 V N -0.406 119.381 119.914 -0.213 0.000 3.120 50 V HA 0.823 4.945 4.120 0.003 0.000 0.303 50 V C -1.602 174.260 176.094 -0.387 0.000 1.238 50 V CA -0.853 61.291 62.300 -0.260 0.000 1.008 50 V CB 1.992 33.578 31.823 -0.396 0.000 1.064 50 V HN 1.164 nan 8.190 nan 0.000 0.434 51 I N 4.761 125.110 120.570 -0.368 0.000 2.439 51 I HA 0.522 4.694 4.170 0.003 0.000 0.285 51 I C -0.749 175.219 176.117 -0.248 0.000 1.021 51 I CA -0.419 60.739 61.300 -0.238 0.000 1.091 51 I CB 1.099 39.083 38.000 -0.027 0.000 1.242 51 I HN 0.816 nan 8.210 nan 0.000 0.439 52 W N 4.989 126.318 121.300 0.049 0.000 2.086 52 W HA 0.370 5.030 4.660 0.000 0.000 0.355 52 W C 1.721 178.272 176.519 0.054 0.000 1.313 52 W CA -0.122 57.247 57.345 0.040 0.000 1.358 52 W CB 0.536 30.002 29.460 0.010 0.000 1.166 52 W HN 0.654 nan 8.180 nan 0.000 0.630 53 G N 0.595 109.631 108.800 0.393 0.000 2.469 53 G HA2 -0.368 3.594 3.960 0.003 0.000 0.219 53 G HA3 -0.368 3.594 3.960 0.003 0.000 0.219 53 G C 0.990 175.999 174.900 0.181 0.000 1.150 53 G CA 1.540 46.786 45.100 0.244 0.000 0.763 53 G HN 0.645 nan 8.290 nan 0.000 0.561 54 D N -0.611 119.894 120.400 0.175 0.000 2.336 54 D HA 0.250 4.892 4.640 0.003 0.000 0.229 54 D C 1.695 178.070 176.300 0.125 0.000 1.061 54 D CA 0.794 54.868 54.000 0.122 0.000 0.875 54 D CB -0.467 40.385 40.800 0.086 0.000 0.904 54 D HN 0.573 nan 8.370 nan 0.000 0.525 55 G N 0.340 109.231 108.800 0.150 0.000 2.217 55 G HA2 -0.323 3.639 3.960 0.003 0.000 0.246 55 G HA3 -0.323 3.639 3.960 0.003 0.000 0.246 55 G C 0.231 175.203 174.900 0.120 0.000 0.990 55 G CA 0.062 45.236 45.100 0.122 0.000 0.627 55 G HN 0.665 nan 8.290 nan 0.000 0.522 56 N N 1.576 120.373 118.700 0.163 0.000 2.454 56 N HA 0.374 5.116 4.740 0.003 0.000 0.254 56 N C 0.201 175.776 175.510 0.109 0.000 1.228 56 N CA 1.514 54.659 53.050 0.158 0.000 0.900 56 N CB 0.580 39.199 38.487 0.220 0.000 1.089 56 N HN 0.634 nan 8.380 nan 0.000 0.449 57 T N -0.474 114.076 114.554 -0.006 0.000 2.893 57 T HA 0.569 4.921 4.350 0.003 0.000 0.291 57 T C -0.688 173.829 174.700 -0.305 0.000 1.028 57 T CA -0.792 61.173 62.100 -0.225 0.000 0.995 57 T CB 1.594 70.257 68.868 -0.342 0.000 1.051 57 T HN 0.369 nan 8.240 nan 0.000 0.470 58 T N 2.195 116.504 114.554 -0.407 0.000 2.971 58 T HA 0.553 4.905 4.350 0.003 0.000 0.304 58 T C -1.483 173.037 174.700 -0.299 0.000 1.038 58 T CA -0.539 61.439 62.100 -0.203 0.000 1.007 58 T CB 0.752 69.716 68.868 0.160 0.000 1.055 58 T HN 0.639 nan 8.240 nan 0.000 0.451 59 Y N 0.743 121.122 120.300 0.132 0.000 2.549 59 Y HA 0.458 5.009 4.550 0.003 0.000 0.339 59 Y C 0.810 176.806 175.900 0.160 0.000 1.053 59 Y CA -1.369 56.743 58.100 0.020 0.000 1.105 59 Y CB 0.948 39.411 38.460 0.005 0.000 1.258 59 Y HN 0.574 nan 8.280 nan 0.000 0.478 60 H N 0.835 120.012 119.070 0.178 0.000 2.897 60 H HA -0.042 4.515 4.556 0.003 0.000 0.347 60 H C 1.215 176.673 175.328 0.216 0.000 1.068 60 H CA 1.088 57.317 56.048 0.302 0.000 1.426 60 H CB 1.668 31.554 29.762 0.207 0.000 1.410 60 H HN 0.868 nan 8.280 nan 0.000 0.597 61 S N 3.253 119.150 115.700 0.328 0.000 2.372 61 S HA -0.239 4.233 4.470 0.003 0.000 0.227 61 S C 1.972 176.753 174.600 0.301 0.000 1.044 61 S CA 1.599 59.967 58.200 0.281 0.000 1.050 61 S CB -0.299 63.007 63.200 0.176 0.000 0.901 61 S HN 0.782 nan 8.310 nan 0.000 0.447 62 A N -0.189 122.881 122.820 0.416 0.000 2.235 62 A HA 0.327 4.649 4.320 0.003 0.000 0.208 62 A C 1.472 179.092 177.584 0.060 0.000 1.172 62 A CA 0.468 52.591 52.037 0.144 0.000 0.786 62 A CB -0.279 18.732 19.000 0.019 0.000 0.804 62 A HN 0.586 nan 8.150 nan 0.000 0.479 63 L N -0.825 120.460 121.223 0.103 0.000 2.966 63 L HA 0.206 4.548 4.340 0.003 0.000 0.262 63 L C 1.849 178.705 176.870 -0.023 0.000 1.165 63 L CA 0.083 54.931 54.840 0.014 0.000 0.978 63 L CB -0.145 41.911 42.059 -0.005 0.000 1.337 63 L HN 0.536 nan 8.230 nan 0.000 0.563 64 I N -1.569 119.034 120.570 0.056 0.000 2.315 64 I HA -0.236 3.936 4.170 0.003 0.000 0.251 64 I C 2.430 178.520 176.117 -0.044 0.000 1.125 64 I CA 1.950 63.274 61.300 0.039 0.000 1.392 64 I CB -0.484 37.594 38.000 0.130 0.000 1.065 64 I HN 0.280 nan 8.210 nan 0.000 0.424 65 S N 1.171 116.855 115.700 -0.027 0.000 2.489 65 S HA 0.066 4.537 4.470 0.003 0.000 0.228 65 S C 1.842 176.399 174.600 -0.071 0.000 0.995 65 S CA 0.245 58.423 58.200 -0.036 0.000 0.934 65 S CB -0.195 62.999 63.200 -0.011 0.000 0.771 65 S HN 0.634 nan 8.310 nan 0.000 0.522 66 R N -0.763 119.674 120.500 -0.105 0.000 2.435 66 R HA 0.465 4.807 4.340 0.003 0.000 0.221 66 R C -0.393 175.789 176.300 -0.198 0.000 0.885 66 R CA -0.335 55.695 56.100 -0.117 0.000 1.018 66 R CB 0.046 30.300 30.300 -0.076 0.000 1.259 66 R HN 0.279 nan 8.270 nan 0.000 0.597 67 L N 0.934 121.975 121.223 -0.304 0.000 2.334 67 L HA 0.498 4.840 4.340 0.003 0.000 0.277 67 L C -0.601 175.817 176.870 -0.753 0.000 1.075 67 L CA -0.056 54.503 54.840 -0.468 0.000 0.804 67 L CB 1.922 43.705 42.059 -0.460 0.000 1.174 67 L HN -0.029 nan 8.230 nan 0.000 0.438 68 S N 5.347 120.721 115.700 -0.542 0.000 2.614 68 S HA 0.689 5.161 4.470 0.003 0.000 0.275 68 S C -1.141 173.402 174.600 -0.095 0.000 1.161 68 S CA -0.627 57.359 58.200 -0.357 0.000 0.969 68 S CB 0.546 63.640 63.200 -0.177 0.000 1.059 68 S HN 0.514 nan 8.310 nan 0.000 0.482 69 I N 4.254 124.963 120.570 0.232 0.000 2.436 69 I HA 0.541 4.713 4.170 0.003 0.000 0.289 69 I C 0.043 176.293 176.117 0.222 0.000 1.010 69 I CA -0.411 61.018 61.300 0.214 0.000 1.098 69 I CB 2.185 40.368 38.000 0.304 0.000 1.266 69 I HN 0.780 nan 8.210 nan 0.000 0.434 70 S N 5.633 121.466 115.700 0.222 0.000 2.732 70 S HA 0.878 5.350 4.470 0.003 0.000 0.293 70 S C -0.886 173.868 174.600 0.257 0.000 1.159 70 S CA -0.789 57.558 58.200 0.245 0.000 0.847 70 S CB 2.846 66.203 63.200 0.261 0.000 1.169 70 S HN 0.743 nan 8.310 nan 0.000 0.501 71 K N -0.676 119.867 120.400 0.238 0.000 0.000 71 K HA 0.656 4.978 4.320 0.003 0.000 0.000 71 K C -2.320 174.384 176.600 0.173 0.000 0.000 71 K CA -0.810 55.512 56.287 0.058 0.000 0.000 71 K CB 1.173 33.670 32.500 -0.006 0.000 0.000 71 K HN 0.505 nan 8.250 nan 0.000 0.000 72 D N 0.136 120.571 120.400 0.059 0.000 2.336 72 D HA 0.251 4.893 4.640 0.003 0.000 0.248 72 D C -0.408 175.913 176.300 0.035 0.000 1.326 72 D CA -0.407 53.661 54.000 0.113 0.000 0.973 72 D CB 0.984 41.910 40.800 0.210 0.000 1.255 72 D HN 0.599 nan 8.370 nan 0.000 0.558 73 N N 1.029 119.755 118.700 0.043 0.000 2.094 73 N HA -0.200 4.541 4.740 0.003 0.000 0.191 73 N C 1.798 177.315 175.510 0.012 0.000 1.023 73 N CA 1.745 54.813 53.050 0.029 0.000 0.857 73 N CB -0.117 38.400 38.487 0.050 0.000 1.013 73 N HN 0.564 nan 8.380 nan 0.000 0.426 74 S N 0.667 116.381 115.700 0.024 0.000 2.399 74 S HA -0.030 4.442 4.470 0.003 0.000 0.231 74 S C 1.672 176.273 174.600 0.001 0.000 1.022 74 S CA 0.681 58.890 58.200 0.014 0.000 0.983 74 S CB -0.124 63.091 63.200 0.025 0.000 0.803 74 S HN 0.288 nan 8.310 nan 0.000 0.480 75 R N 0.720 121.225 120.500 0.009 0.000 2.334 75 R HA 0.338 4.680 4.340 0.003 0.000 0.216 75 R C 0.015 176.286 176.300 -0.048 0.000 0.905 75 R CA 0.396 56.496 56.100 -0.001 0.000 1.064 75 R CB 0.059 30.387 30.300 0.047 0.000 1.046 75 R HN 0.322 nan 8.270 nan 0.000 0.508 76 S N 1.607 117.263 115.700 -0.075 0.000 3.628 76 S HA -0.179 4.293 4.470 0.003 0.000 0.373 76 S C -0.528 173.971 174.600 -0.168 0.000 0.968 76 S CA 0.872 58.989 58.200 -0.140 0.000 1.215 76 S CB -1.023 62.066 63.200 -0.185 0.000 0.912 76 S HN 0.448 nan 8.310 nan 0.000 0.495 77 Q N -0.604 119.082 119.800 -0.191 0.000 2.389 77 Q HA 0.729 5.071 4.340 0.003 0.000 0.277 77 Q C -0.792 174.876 176.000 -0.555 0.000 1.082 77 Q CA -0.915 54.692 55.803 -0.327 0.000 0.810 77 Q CB 2.430 30.990 28.738 -0.298 0.000 1.374 77 Q HN 0.209 nan 8.270 nan 0.000 0.422 78 V N 1.954 121.545 119.914 -0.538 0.000 2.735 78 V HA 0.596 4.718 4.120 0.003 0.000 0.310 78 V C -1.157 174.680 176.094 -0.429 0.000 1.061 78 V CA -0.694 61.361 62.300 -0.409 0.000 0.913 78 V CB 1.444 33.263 31.823 -0.007 0.000 1.005 78 V HN 0.587 nan 8.190 nan 0.000 0.428 79 F N 4.261 124.336 119.950 0.207 0.000 2.495 79 F HA 0.665 5.196 4.527 0.006 0.000 0.327 79 F C -0.300 175.429 175.800 -0.117 0.000 1.103 79 F CA -0.860 57.181 58.000 0.067 0.000 0.949 79 F CB 1.797 40.800 39.000 0.006 0.000 1.142 79 F HN 0.214 nan 8.300 nan 0.000 0.457 80 L N 3.871 124.944 121.223 -0.250 0.000 2.365 80 L HA 0.625 4.967 4.340 0.003 0.000 0.273 80 L C -1.471 175.155 176.870 -0.407 0.000 1.000 80 L CA -0.529 53.911 54.840 -0.667 0.000 0.819 80 L CB 1.762 42.789 42.059 -1.721 0.000 1.284 80 L HN 0.837 nan 8.230 nan 0.000 0.418 81 K N 4.990 125.189 120.400 -0.337 0.000 2.581 81 K HA 0.490 4.812 4.320 0.003 0.000 0.249 81 K C -2.155 174.292 176.600 -0.255 0.000 0.966 81 K CA -0.622 55.511 56.287 -0.257 0.000 0.811 81 K CB 2.109 34.503 32.500 -0.176 0.000 1.223 81 K HN 0.533 nan 8.250 nan 0.000 0.438 82 L N 4.530 125.611 121.223 -0.237 0.000 2.349 82 L HA 0.519 4.861 4.340 0.003 0.000 0.278 82 L C -1.117 175.674 176.870 -0.132 0.000 0.996 82 L CA -0.241 54.487 54.840 -0.186 0.000 0.825 82 L CB 1.331 43.284 42.059 -0.176 0.000 1.243 82 L HN 0.632 nan 8.230 nan 0.000 0.412 83 N N 1.939 120.578 118.700 -0.103 0.000 2.530 83 N HA 0.376 5.118 4.740 0.003 0.000 0.283 83 N C -0.198 175.298 175.510 -0.022 0.000 1.238 83 N CA -0.306 52.703 53.050 -0.068 0.000 0.971 83 N CB 1.260 39.707 38.487 -0.067 0.000 1.195 83 N HN 0.573 nan 8.380 nan 0.000 0.583 84 S N -0.349 115.346 115.700 -0.008 0.000 3.550 84 S HA -0.168 4.304 4.470 0.003 0.000 0.372 84 S C 0.236 174.908 174.600 0.120 0.000 0.966 84 S CA 0.154 58.377 58.200 0.038 0.000 1.229 84 S CB -1.693 61.552 63.200 0.075 0.000 0.917 84 S HN 0.340 nan 8.310 nan 0.000 0.496 85 L N 1.173 122.427 121.223 0.052 0.000 2.467 85 L HA 0.395 4.737 4.340 0.003 0.000 0.270 85 L C 0.857 177.774 176.870 0.078 0.000 1.205 85 L CA 0.169 55.071 54.840 0.104 0.000 0.828 85 L CB 0.321 42.394 42.059 0.023 0.000 1.101 85 L HN 0.388 nan 8.230 nan 0.000 0.479 86 H N -1.723 117.356 119.070 0.015 0.000 2.908 86 H HA 0.212 4.770 4.556 0.003 0.000 0.350 86 H C 0.782 176.133 175.328 0.039 0.000 1.217 86 H CA -0.169 55.892 56.048 0.021 0.000 1.168 86 H CB 1.299 31.071 29.762 0.017 0.000 1.891 86 H HN 0.623 nan 8.280 nan 0.000 0.566 87 T N -2.719 111.931 114.554 0.160 0.000 2.929 87 T HA -0.163 4.189 4.350 0.003 0.000 0.271 87 T C 1.353 176.129 174.700 0.128 0.000 1.085 87 T CA 1.508 63.681 62.100 0.122 0.000 1.125 87 T CB -0.095 68.830 68.868 0.096 0.000 0.874 87 T HN 0.431 nan 8.240 nan 0.000 0.494 88 D N 1.867 122.352 120.400 0.143 0.000 2.311 88 D HA -0.077 4.565 4.640 0.003 0.000 0.212 88 D C 1.227 177.583 176.300 0.094 0.000 0.972 88 D CA 0.745 54.802 54.000 0.094 0.000 0.887 88 D CB -0.303 40.526 40.800 0.049 0.000 0.915 88 D HN 0.502 nan 8.370 nan 0.000 0.497 89 D N -0.708 119.773 120.400 0.134 0.000 2.363 89 D HA 0.014 4.656 4.640 0.003 0.000 0.214 89 D C -0.044 176.391 176.300 0.225 0.000 1.093 89 D CA 0.140 54.244 54.000 0.173 0.000 0.837 89 D CB 0.330 41.237 40.800 0.177 0.000 0.948 89 D HN 0.034 nan 8.370 nan 0.000 0.507 90 T N 1.582 116.236 114.554 0.167 0.000 2.834 90 T HA 0.472 4.824 4.350 0.003 0.000 0.298 90 T C 0.254 175.042 174.700 0.146 0.000 0.966 90 T CA -0.004 62.199 62.100 0.172 0.000 1.141 90 T CB 1.144 70.097 68.868 0.142 0.000 0.905 90 T HN 0.191 nan 8.240 nan 0.000 0.535 91 A N 3.094 126.020 122.820 0.177 0.000 2.452 91 A HA 0.598 4.920 4.320 0.003 0.000 0.294 91 A C -0.514 177.115 177.584 0.075 0.000 1.010 91 A CA -1.001 51.064 52.037 0.046 0.000 0.613 91 A CB 0.631 19.538 19.000 -0.157 0.000 1.363 91 A HN 0.538 nan 8.150 nan 0.000 0.463 92 T N 1.460 116.007 114.554 -0.013 0.000 2.744 92 T HA 0.582 4.934 4.350 0.003 0.000 0.291 92 T C -1.252 173.372 174.700 -0.127 0.000 0.957 92 T CA 0.501 62.588 62.100 -0.023 0.000 1.002 92 T CB -0.140 68.692 68.868 -0.060 0.000 0.919 92 T HN 0.329 nan 8.240 nan 0.000 0.468 93 Y N 2.541 122.803 120.300 -0.065 0.000 2.330 93 Y HA 0.521 5.072 4.550 0.002 0.000 0.336 93 Y C -0.295 175.609 175.900 0.007 0.000 1.036 93 Y CA -0.931 57.226 58.100 0.094 0.000 1.125 93 Y CB 0.859 39.429 38.460 0.184 0.000 1.194 93 Y HN 0.565 nan 8.280 nan 0.000 0.469 94 Y N 1.221 121.720 120.300 0.331 0.000 2.536 94 Y HA 0.609 5.160 4.550 0.002 0.000 0.347 94 Y C -0.118 175.691 175.900 -0.151 0.000 1.000 94 Y CA -1.499 56.701 58.100 0.167 0.000 1.051 94 Y CB 1.524 40.143 38.460 0.265 0.000 1.259 94 Y HN 0.706 nan 8.280 nan 0.000 0.468 95 c N 0.471 118.886 118.600 -0.309 0.000 2.493 95 c HA 1.040 5.612 4.570 0.003 0.000 0.326 95 c C -0.299 173.505 174.090 -0.477 0.000 1.200 95 c CA -0.886 54.918 56.329 -0.876 0.000 1.739 95 c CB 0.552 42.203 42.510 -1.431 0.000 2.300 95 c HN 1.071 nan 8.230 nan 0.000 0.500 96 A N 1.436 123.943 122.820 -0.522 0.000 2.547 96 A HA 0.848 5.170 4.320 0.003 0.000 0.297 96 A C -0.160 177.278 177.584 -0.244 0.000 1.056 96 A CA 0.251 52.029 52.037 -0.432 0.000 0.688 96 A CB 0.833 19.263 19.000 -0.951 0.000 1.282 96 A HN 2.059 nan 8.150 nan 0.000 0.400 97 G N 0.643 109.398 108.800 -0.074 0.000 2.432 97 G HA2 0.480 4.442 3.960 0.003 0.000 0.257 97 G HA3 0.480 4.442 3.960 0.003 0.000 0.257 97 G C -0.470 174.445 174.900 0.026 0.000 1.238 97 G CA -0.442 44.614 45.100 -0.073 0.000 0.838 97 G HN 0.779 nan 8.290 nan 0.000 0.547 98 N N 0.634 119.397 118.700 0.106 0.000 2.372 98 N HA 0.460 5.202 4.740 0.003 0.000 0.285 98 N C -0.660 174.846 175.510 -0.005 0.000 1.008 98 N CA -0.745 52.358 53.050 0.087 0.000 0.880 98 N CB 2.323 40.883 38.487 0.123 0.000 1.239 98 N HN 0.623 nan 8.380 nan 0.000 0.484 99 Y N 1.032 121.146 120.300 -0.309 0.000 3.199 99 Y HA 0.263 4.822 4.550 0.015 0.000 0.211 99 Y C 0.393 176.033 175.900 -0.434 0.000 0.959 99 Y CA 0.341 58.066 58.100 -0.626 0.000 1.528 99 Y CB 0.307 38.092 38.460 -1.125 0.000 1.487 99 Y HN 0.583 nan 8.280 nan 0.000 0.403 100 Y N -0.159 120.132 120.300 -0.014 0.000 2.507 100 Y HA 0.444 4.992 4.550 -0.002 0.000 0.263 100 Y C 1.337 177.214 175.900 -0.038 0.000 1.093 100 Y CA 0.462 58.533 58.100 -0.049 0.000 1.285 100 Y CB 1.338 39.814 38.460 0.027 0.000 1.115 100 Y HN 0.271 nan 8.280 nan 0.000 0.533 101 G N -0.928 107.949 108.800 0.128 0.000 2.947 101 G HA2 0.147 4.109 3.960 0.003 0.000 0.115 101 G HA3 0.147 4.109 3.960 0.003 0.000 0.115 101 G C -0.847 174.081 174.900 0.047 0.000 1.214 101 G CA -0.650 44.500 45.100 0.083 0.000 1.324 101 G HN -0.197 nan 8.290 nan 0.000 0.645 102 M N 2.635 122.262 119.600 0.045 0.000 3.266 102 M HA 0.288 4.770 4.480 0.003 0.000 0.260 102 M C 0.037 176.353 176.300 0.026 0.000 1.319 102 M CA -0.125 55.123 55.300 -0.087 0.000 1.412 102 M CB 0.274 32.797 32.600 -0.129 0.000 1.113 102 M HN 0.411 nan 8.290 nan 0.000 0.588 103 D N 1.124 121.503 120.400 -0.036 0.000 2.104 103 D HA -0.128 4.514 4.640 0.003 0.000 0.194 103 D C -0.440 175.599 176.300 -0.435 0.000 0.994 103 D CA 1.977 55.854 54.000 -0.206 0.000 0.830 103 D CB 0.044 40.740 40.800 -0.174 0.000 0.959 103 D HN 0.376 nan 8.370 nan 0.000 0.452 104 Y N -1.896 118.485 120.300 0.134 0.000 2.457 104 Y HA 0.426 4.981 4.550 0.009 0.000 0.343 104 Y C -0.958 175.056 175.900 0.190 0.000 0.994 104 Y CA -1.313 56.917 58.100 0.217 0.000 1.031 104 Y CB 1.197 39.739 38.460 0.136 0.000 1.246 104 Y HN -0.195 nan 8.280 nan 0.000 0.449 105 W N 1.121 122.529 121.300 0.179 0.000 2.639 105 W HA 0.732 5.390 4.660 -0.003 0.000 0.347 105 W C 0.440 177.042 176.519 0.138 0.000 1.067 105 W CA -1.184 56.232 57.345 0.117 0.000 1.218 105 W CB 1.424 30.915 29.460 0.051 0.000 1.393 105 W HN 0.696 nan 8.180 nan 0.000 0.557 106 G N 0.714 109.728 108.800 0.356 0.000 2.547 106 G HA2 0.334 4.296 3.960 0.003 0.000 0.291 106 G HA3 0.334 4.296 3.960 0.003 0.000 0.291 106 G C 0.262 175.369 174.900 0.345 0.000 1.211 106 G CA -0.473 44.774 45.100 0.244 0.000 0.950 106 G HN 0.471 nan 8.290 nan 0.000 0.504 107 Q N -0.636 119.294 119.800 0.217 0.000 2.436 107 Q HA 0.340 4.682 4.340 0.003 0.000 0.209 107 Q C 1.123 177.206 176.000 0.138 0.000 0.965 107 Q CA 0.213 56.139 55.803 0.206 0.000 0.910 107 Q CB -0.625 28.179 28.738 0.110 0.000 0.980 107 Q HN 1.674 nan 8.270 nan 0.000 0.491 108 G N -0.609 108.192 108.800 0.003 0.000 2.721 108 G HA2 -0.048 3.914 3.960 0.003 0.000 0.686 108 G HA3 -0.048 3.914 3.960 0.003 0.000 0.686 108 G C -0.766 174.020 174.900 -0.189 0.000 1.236 108 G CA -0.412 44.432 45.100 -0.427 0.000 0.786 108 G HN 0.210 nan 8.290 nan 0.000 0.616 109 T N 1.034 115.514 114.554 -0.124 0.000 2.840 109 T HA 0.601 4.953 4.350 0.003 0.000 0.287 109 T C 0.317 175.036 174.700 0.032 0.000 0.991 109 T CA 0.205 62.300 62.100 -0.010 0.000 0.964 109 T CB 1.660 70.559 68.868 0.053 0.000 0.954 109 T HN 1.205 nan 8.240 nan 0.000 0.438 110 S N 2.836 118.544 115.700 0.013 0.000 2.481 110 S HA 0.463 4.935 4.470 0.003 0.000 0.276 110 S C -0.173 174.470 174.600 0.072 0.000 1.247 110 S CA -0.496 57.733 58.200 0.049 0.000 1.053 110 S CB -0.014 63.194 63.200 0.015 0.000 0.925 110 S HN 0.494 nan 8.310 nan 0.000 0.491 111 V N 5.609 125.613 119.914 0.149 0.000 2.448 111 V HA 0.427 4.549 4.120 0.003 0.000 0.295 111 V C 0.095 176.259 176.094 0.117 0.000 1.025 111 V CA -0.700 61.663 62.300 0.105 0.000 0.859 111 V CB 1.967 33.837 31.823 0.078 0.000 0.988 111 V HN 0.903 nan 8.190 nan 0.000 0.431 112 T N 4.446 119.040 114.554 0.066 0.000 2.771 112 T HA 0.514 4.866 4.350 0.003 0.000 0.281 112 T C -0.294 174.467 174.700 0.101 0.000 0.982 112 T CA -0.333 61.823 62.100 0.093 0.000 0.978 112 T CB 1.462 70.365 68.868 0.059 0.000 0.930 112 T HN 0.350 nan 8.240 nan 0.000 0.447 113 V N 3.453 123.443 119.914 0.126 0.000 2.311 113 V HA 0.730 4.852 4.120 0.003 0.000 0.275 113 V C 0.078 176.254 176.094 0.137 0.000 1.022 113 V CA -0.394 61.971 62.300 0.109 0.000 0.830 113 V CB 0.935 32.818 31.823 0.099 0.000 1.012 113 V HN 0.927 nan 8.190 nan 0.000 0.452 114 S N 2.874 118.665 115.700 0.152 0.000 2.552 114 S HA 0.408 4.880 4.470 0.003 0.000 0.272 114 S C 0.563 175.238 174.600 0.126 0.000 1.150 114 S CA -0.195 58.104 58.200 0.165 0.000 0.849 114 S CB 2.327 65.720 63.200 0.323 0.000 1.113 114 S HN 0.515 nan 8.310 nan 0.000 0.458 115 S N 1.587 117.318 115.700 0.051 0.000 2.524 115 S HA 0.342 4.814 4.470 0.003 0.000 0.216 115 S C 0.949 175.544 174.600 -0.008 0.000 0.987 115 S CA 0.345 58.557 58.200 0.019 0.000 0.909 115 S CB -0.173 63.019 63.200 -0.014 0.000 0.781 115 S HN 1.054 nan 8.310 nan 0.000 0.521 116 A N 2.363 125.129 122.820 -0.089 0.000 2.587 116 A HA 0.025 4.347 4.320 0.003 0.000 0.233 116 A C 0.391 177.909 177.584 -0.111 0.000 1.049 116 A CA 0.121 51.968 52.037 -0.317 0.000 0.754 116 A CB -0.052 18.327 19.000 -1.035 0.000 0.977 116 A HN 0.485 nan 8.150 nan 0.000 0.509 117 E N 1.716 121.856 120.200 -0.099 0.000 2.338 117 E HA 0.193 4.544 4.350 0.003 0.000 0.272 117 E C -0.405 176.324 176.600 0.215 0.000 1.029 117 E CA -0.280 56.154 56.400 0.056 0.000 0.872 117 E CB 0.457 30.168 29.700 0.019 0.000 1.015 117 E HN 0.617 nan 8.360 nan 0.000 0.417 118 T N 3.997 118.717 114.554 0.277 0.000 2.817 118 T HA 0.112 4.464 4.350 0.003 0.000 0.295 118 T C -0.566 174.300 174.700 0.276 0.000 0.958 118 T CA 0.195 62.506 62.100 0.351 0.000 1.157 118 T CB 0.588 69.592 68.868 0.227 0.000 0.898 118 T HN 0.387 nan 8.240 nan 0.000 0.536 119 T N 2.834 117.590 114.554 0.336 0.000 2.881 119 T HA 0.625 4.977 4.350 0.003 0.000 0.290 119 T C 0.192 174.998 174.700 0.177 0.000 1.000 119 T CA -0.752 61.478 62.100 0.216 0.000 0.978 119 T CB 1.563 70.528 68.868 0.162 0.000 0.997 119 T HN 0.723 nan 8.240 nan 0.000 0.443 120 A N 4.865 127.762 122.820 0.128 0.000 2.425 120 A HA 0.642 4.964 4.320 0.003 0.000 0.242 120 A C -2.167 175.408 177.584 -0.015 0.000 1.077 120 A CA -1.082 50.992 52.037 0.062 0.000 0.781 120 A CB -0.238 18.806 19.000 0.074 0.000 1.020 120 A HN 0.567 nan 8.150 nan 0.000 0.494 121 P HA 0.333 nan 4.420 nan 0.000 0.285 121 P C -0.792 176.444 177.300 -0.107 0.000 1.269 121 P CA -0.437 62.635 63.100 -0.048 0.000 0.844 121 P CB 1.505 33.141 31.700 -0.107 0.000 1.094 122 S N 0.396 115.997 115.700 -0.165 0.000 2.457 122 S HA 0.358 4.830 4.470 0.003 0.000 0.289 122 S C -0.019 174.219 174.600 -0.603 0.000 1.163 122 S CA -0.571 57.400 58.200 -0.380 0.000 1.078 122 S CB 0.628 63.574 63.200 -0.423 0.000 0.987 122 S HN 0.193 nan 8.310 nan 0.000 0.482 123 V N 4.855 124.452 119.914 -0.527 0.000 2.347 123 V HA 0.380 4.502 4.120 0.003 0.000 0.280 123 V C -1.289 174.586 176.094 -0.366 0.000 1.021 123 V CA -0.653 61.411 62.300 -0.392 0.000 0.847 123 V CB 0.112 31.813 31.823 -0.204 0.000 0.990 123 V HN 0.749 nan 8.190 nan 0.000 0.444 124 Y N 3.691 124.007 120.300 0.025 0.000 2.352 124 Y HA 0.496 5.048 4.550 0.004 0.000 0.339 124 Y C 0.660 176.590 175.900 0.050 0.000 0.992 124 Y CA -1.658 56.464 58.100 0.037 0.000 1.100 124 Y CB 1.354 39.839 38.460 0.041 0.000 1.192 124 Y HN 0.602 nan 8.280 nan 0.000 0.458 125 K N 3.149 123.685 120.400 0.226 0.000 2.237 125 K HA 0.580 4.902 4.320 0.003 0.000 0.270 125 K C -1.178 175.524 176.600 0.169 0.000 1.015 125 K CA -0.385 56.010 56.287 0.179 0.000 0.949 125 K CB 0.885 33.484 32.500 0.165 0.000 0.976 125 K HN 0.676 nan 8.250 nan 0.000 0.472 126 L N 3.100 124.416 121.223 0.155 0.000 2.353 126 L HA 0.278 4.620 4.340 0.003 0.000 0.270 126 L C -1.007 175.894 176.870 0.050 0.000 1.003 126 L CA -0.849 54.054 54.840 0.105 0.000 0.862 126 L CB 1.384 43.508 42.059 0.108 0.000 1.221 126 L HN 0.721 nan 8.230 nan 0.000 0.430 127 E N 3.207 123.444 120.200 0.061 0.000 2.222 127 E HA 0.555 4.907 4.350 0.003 0.000 0.272 127 E C -2.431 174.198 176.600 0.049 0.000 0.982 127 E CA -1.995 54.438 56.400 0.055 0.000 0.842 127 E CB 0.494 30.301 29.700 0.179 0.000 1.144 127 E HN 0.210 nan 8.360 nan 0.000 0.397 128 P HA 0.019 nan 4.420 nan 0.000 0.271 128 P C -0.588 176.762 177.300 0.082 0.000 1.244 128 P CA -0.349 62.782 63.100 0.053 0.000 0.793 128 P CB 0.432 32.175 31.700 0.071 0.000 0.984 137 S N 0.607 116.317 115.700 0.017 0.000 2.632 137 S HA 0.897 5.369 4.470 0.003 0.000 0.289 137 S C -1.069 173.537 174.600 0.010 0.000 1.115 137 S CA -0.259 57.947 58.200 0.009 0.000 0.889 137 S CB 1.794 64.988 63.200 -0.010 0.000 1.116 137 S HN 0.966 nan 8.310 nan 0.000 0.486 138 V N 0.467 120.376 119.914 -0.008 0.000 3.007 138 V HA 0.774 4.896 4.120 0.003 0.000 0.311 138 V C -1.171 174.852 176.094 -0.118 0.000 1.120 138 V CA -0.203 62.081 62.300 -0.026 0.000 0.980 138 V CB 2.350 34.200 31.823 0.045 0.000 1.033 138 V HN 1.147 nan 8.190 nan 0.000 0.429 139 T N 6.707 121.180 114.554 -0.134 0.000 2.807 139 T HA 0.722 5.074 4.350 0.003 0.000 0.279 139 T C -1.015 173.531 174.700 -0.257 0.000 0.993 139 T CA -0.250 61.740 62.100 -0.182 0.000 0.970 139 T CB 1.190 70.003 68.868 -0.092 0.000 0.950 139 T HN 0.401 nan 8.240 nan 0.000 0.441 140 L N 2.024 123.025 121.223 -0.370 0.000 2.303 140 L HA 0.948 5.290 4.340 0.003 0.000 0.266 140 L C 0.657 177.399 176.870 -0.212 0.000 1.011 140 L CA -0.394 54.215 54.840 -0.385 0.000 0.818 140 L CB 1.771 43.449 42.059 -0.634 0.000 1.326 140 L HN 0.847 nan 8.230 nan 0.000 0.435 141 G N -1.168 107.639 108.800 0.012 0.000 2.708 141 G HA2 0.588 4.550 3.960 0.003 0.000 0.289 141 G HA3 0.588 4.550 3.960 0.003 0.000 0.289 141 G C -2.059 173.096 174.900 0.425 0.000 1.416 141 G CA -0.446 44.798 45.100 0.240 0.000 0.829 141 G HN 0.652 nan 8.290 nan 0.000 0.480 142 c N 0.757 119.598 118.600 0.401 0.000 2.516 142 c HA 0.717 5.289 4.570 0.003 0.000 0.338 142 c C -0.652 173.542 174.090 0.173 0.000 1.132 142 c CA -0.662 55.800 56.329 0.222 0.000 1.310 142 c CB 0.006 42.517 42.510 0.002 0.000 1.898 142 c HN 0.771 nan 8.230 nan 0.000 0.452 143 L N 6.705 128.022 121.223 0.158 0.000 2.287 143 L HA 0.712 5.054 4.340 0.003 0.000 0.287 143 L C -0.812 176.111 176.870 0.090 0.000 1.022 143 L CA -0.304 54.636 54.840 0.168 0.000 0.814 143 L CB 1.404 43.614 42.059 0.252 0.000 1.217 143 L HN 0.540 nan 8.230 nan 0.000 0.420 144 V N 5.646 125.616 119.914 0.094 0.000 2.313 144 V HA 0.405 4.527 4.120 0.003 0.000 0.278 144 V C -0.070 176.127 176.094 0.172 0.000 1.017 144 V CA -0.571 61.769 62.300 0.068 0.000 0.823 144 V CB 1.226 33.096 31.823 0.079 0.000 1.010 144 V HN 0.656 nan 8.190 nan 0.000 0.443 145 K N 2.691 123.144 120.400 0.088 0.000 2.328 145 K HA 0.653 4.974 4.320 0.003 0.000 0.246 145 K C 0.785 177.436 176.600 0.086 0.000 0.955 145 K CA 0.019 56.373 56.287 0.111 0.000 0.817 145 K CB 1.879 34.477 32.500 0.163 0.000 1.208 145 K HN 0.856 nan 8.250 nan 0.000 0.432 146 G N 2.341 111.161 108.800 0.032 0.000 2.198 146 G HA2 -0.276 3.686 3.960 0.003 0.000 0.257 146 G HA3 -0.276 3.686 3.960 0.003 0.000 0.257 146 G C -0.596 174.341 174.900 0.061 0.000 1.042 146 G CA 1.080 46.192 45.100 0.020 0.000 0.791 146 G HN 0.606 nan 8.290 nan 0.000 0.502 147 Y N -2.105 118.213 120.300 0.031 0.000 2.568 147 Y HA 0.885 5.437 4.550 0.003 0.000 0.327 147 Y C -0.354 175.687 175.900 0.235 0.000 1.163 147 Y CA -3.053 55.022 58.100 -0.043 0.000 1.219 147 Y CB 1.367 39.604 38.460 -0.372 0.000 1.308 147 Y HN 0.500 nan 8.280 nan 0.000 0.503 148 F N 2.349 122.471 119.950 0.288 0.000 2.680 148 F HA 0.508 5.037 4.527 0.004 0.000 0.315 148 F C -3.097 172.968 175.800 0.442 0.000 1.099 148 F CA -1.725 56.506 58.000 0.384 0.000 1.033 148 F CB 1.998 41.130 39.000 0.220 0.000 1.285 148 F HN 0.489 nan 8.300 nan 0.000 0.457 149 P HA 0.275 nan 4.420 nan 0.000 0.310 149 P C -1.012 176.202 177.300 -0.144 0.000 1.309 149 P CA -0.288 62.285 63.100 -0.878 0.000 0.769 149 P CB 1.366 32.446 31.700 -1.034 0.000 1.327 150 E N 0.166 120.147 120.200 -0.364 0.000 2.392 150 E HA 0.210 4.562 4.350 0.003 0.000 0.259 150 E C -1.717 174.789 176.600 -0.157 0.000 1.108 150 E CA -0.895 55.352 56.400 -0.255 0.000 0.916 150 E CB 0.008 29.444 29.700 -0.442 0.000 0.989 150 E HN 0.447 nan 8.360 nan 0.000 0.432 151 P HA 0.364 nan 4.420 nan 0.000 0.309 151 P C -1.054 176.183 177.300 -0.106 0.000 1.302 151 P CA -0.538 62.499 63.100 -0.105 0.000 0.835 151 P CB 1.374 33.014 31.700 -0.099 0.000 1.324 152 V N -4.003 115.802 119.914 -0.182 0.000 3.040 152 V HA 0.867 4.989 4.120 0.003 0.000 0.312 152 V C -0.594 175.404 176.094 -0.161 0.000 1.115 152 V CA -0.770 61.388 62.300 -0.236 0.000 0.998 152 V CB 1.264 32.769 31.823 -0.530 0.000 1.042 152 V HN 0.784 nan 8.190 nan 0.000 0.433 153 T N 1.440 115.907 114.554 -0.144 0.000 2.841 153 T HA 0.788 5.140 4.350 0.003 0.000 0.283 153 T C -0.851 173.768 174.700 -0.135 0.000 1.000 153 T CA -0.487 61.545 62.100 -0.113 0.000 0.977 153 T CB 1.615 70.427 68.868 -0.093 0.000 0.979 153 T HN 1.159 nan 8.240 nan 0.000 0.446 154 L N 2.941 124.088 121.223 -0.128 0.000 2.408 154 L HA 0.847 5.189 4.340 0.003 0.000 0.268 154 L C -0.528 176.232 176.870 -0.184 0.000 0.986 154 L CA -0.345 54.383 54.840 -0.187 0.000 0.820 154 L CB 2.193 44.140 42.059 -0.186 0.000 1.303 154 L HN 1.166 nan 8.230 nan 0.000 0.411 155 T N -0.982 113.411 114.554 -0.269 0.000 2.841 155 T HA 0.557 4.909 4.350 0.003 0.000 0.296 155 T C -1.601 172.893 174.700 -0.343 0.000 1.166 155 T CA -0.629 61.360 62.100 -0.185 0.000 1.007 155 T CB 1.215 70.036 68.868 -0.079 0.000 1.253 155 T HN 0.549 nan 8.240 nan 0.000 0.511 156 W N 1.089 122.377 121.300 -0.020 0.000 2.471 156 W HA 0.575 5.237 4.660 0.002 0.000 0.318 156 W C -0.042 176.472 176.519 -0.008 0.000 1.034 156 W CA -0.287 57.048 57.345 -0.016 0.000 1.224 156 W CB 0.989 30.433 29.460 -0.026 0.000 1.335 156 W HN 0.836 nan 8.180 nan 0.000 0.452 157 N N 2.160 120.978 118.700 0.196 0.000 2.714 157 N HA -0.234 4.508 4.740 0.003 0.000 0.253 157 N C 0.180 175.735 175.510 0.074 0.000 1.024 157 N CA 1.598 54.724 53.050 0.128 0.000 0.726 157 N CB -1.608 36.966 38.487 0.145 0.000 0.908 157 N HN 0.524 nan 8.380 nan 0.000 0.542 158 S N -2.567 113.151 115.700 0.031 0.000 3.533 158 S HA -0.160 4.312 4.470 0.003 0.000 0.347 158 S C 1.414 176.025 174.600 0.019 0.000 1.101 158 S CA 1.883 60.087 58.200 0.007 0.000 1.009 158 S CB -1.544 61.661 63.200 0.007 0.000 0.916 158 S HN 1.641 nan 8.310 nan 0.000 0.496 159 G N -0.314 108.511 108.800 0.041 0.000 2.195 159 G HA2 -0.324 3.638 3.960 0.003 0.000 0.246 159 G HA3 -0.324 3.638 3.960 0.003 0.000 0.246 159 G C 0.770 175.702 174.900 0.054 0.000 0.984 159 G CA 0.645 45.772 45.100 0.045 0.000 0.633 159 G HN 1.681 nan 8.290 nan 0.000 0.525 160 S N -0.503 115.233 115.700 0.060 0.000 2.607 160 S HA 0.493 4.965 4.470 0.003 0.000 0.224 160 S C 0.723 175.357 174.600 0.056 0.000 0.969 160 S CA 0.430 58.660 58.200 0.051 0.000 0.927 160 S CB 0.119 63.348 63.200 0.049 0.000 0.772 160 S HN 0.591 nan 8.310 nan 0.000 0.533 161 L N 1.944 123.218 121.223 0.085 0.000 2.372 161 L HA 0.446 4.788 4.340 0.003 0.000 0.273 161 L C 0.495 177.406 176.870 0.068 0.000 0.989 161 L CA -0.213 54.666 54.840 0.065 0.000 0.841 161 L CB 2.091 44.205 42.059 0.091 0.000 1.225 161 L HN 0.333 nan 8.230 nan 0.000 0.414 162 S N -1.441 114.266 115.700 0.011 0.000 2.882 162 S HA -0.055 4.417 4.470 0.003 0.000 0.258 162 S C 1.621 176.187 174.600 -0.057 0.000 1.081 162 S CA 0.422 58.623 58.200 0.001 0.000 0.886 162 S CB 0.243 63.447 63.200 0.006 0.000 0.855 162 S HN 0.537 nan 8.310 nan 0.000 0.467 163 S N 1.973 117.632 115.700 -0.068 0.000 2.402 163 S HA 0.157 4.629 4.470 0.003 0.000 0.229 163 S C 1.741 176.247 174.600 -0.157 0.000 1.021 163 S CA 0.991 59.134 58.200 -0.095 0.000 0.974 163 S CB -1.056 62.105 63.200 -0.066 0.000 0.800 163 S HN 0.713 nan 8.310 nan 0.000 0.484 164 G N 0.951 109.645 108.800 -0.175 0.000 3.371 164 G HA2 0.453 4.415 3.960 0.003 0.000 0.248 164 G HA3 0.453 4.415 3.960 0.003 0.000 0.248 164 G C -0.022 174.681 174.900 -0.328 0.000 1.161 164 G CA -0.270 44.690 45.100 -0.233 0.000 0.796 164 G HN 0.390 nan 8.290 nan 0.000 0.539 165 V N 1.147 120.873 119.914 -0.314 0.000 2.567 165 V HA 0.407 4.529 4.120 0.003 0.000 0.289 165 V C -0.501 175.353 176.094 -0.400 0.000 1.049 165 V CA -0.746 61.394 62.300 -0.266 0.000 0.969 165 V CB 1.444 33.240 31.823 -0.046 0.000 0.995 165 V HN 0.295 nan 8.190 nan 0.000 0.471 166 H N 1.793 120.816 119.070 -0.078 0.000 3.078 166 H HA 0.387 4.945 4.556 0.003 0.000 0.319 166 H C -0.633 174.515 175.328 -0.301 0.000 0.995 166 H CA -0.387 55.505 56.048 -0.259 0.000 1.417 166 H CB 1.858 31.448 29.762 -0.288 0.000 1.598 166 H HN 0.583 nan 8.280 nan 0.000 0.515 167 T N 4.996 119.442 114.554 -0.181 0.000 2.758 167 T HA 0.353 4.705 4.350 0.003 0.000 0.285 167 T C 0.188 174.758 174.700 -0.217 0.000 0.981 167 T CA -0.483 61.581 62.100 -0.060 0.000 0.965 167 T CB 0.223 69.113 68.868 0.037 0.000 0.927 167 T HN 0.138 nan 8.240 nan 0.000 0.448 168 F N 3.310 123.332 119.950 0.121 0.000 2.379 168 F HA 0.442 4.971 4.527 0.004 0.000 0.332 168 F C -1.807 174.048 175.800 0.091 0.000 1.096 168 F CA -2.691 55.367 58.000 0.095 0.000 1.105 168 F CB -0.019 39.032 39.000 0.084 0.000 1.189 168 F HN 0.319 nan 8.300 nan 0.000 0.515 169 P HA 0.135 nan 4.420 nan 0.000 0.266 169 P C -0.827 176.598 177.300 0.207 0.000 1.195 169 P CA -0.175 63.031 63.100 0.177 0.000 0.768 169 P CB 0.428 32.218 31.700 0.150 0.000 0.838 170 A N 2.985 125.921 122.820 0.193 0.000 2.407 170 A HA 0.397 4.719 4.320 0.003 0.000 0.248 170 A C -0.260 177.489 177.584 0.275 0.000 1.082 170 A CA -0.094 52.090 52.037 0.245 0.000 0.785 170 A CB 0.159 19.300 19.000 0.235 0.000 1.020 170 A HN 0.383 nan 8.150 nan 0.000 0.489 171 V N 2.871 122.933 119.914 0.247 0.000 2.487 171 V HA 0.356 4.478 4.120 0.003 0.000 0.298 171 V C -0.423 175.697 176.094 0.044 0.000 1.028 171 V CA -0.548 61.845 62.300 0.156 0.000 0.860 171 V CB 1.337 33.207 31.823 0.078 0.000 0.991 171 V HN 0.834 nan 8.190 nan 0.000 0.427 172 L N 4.438 125.596 121.223 -0.109 0.000 2.305 172 L HA 0.729 5.071 4.340 0.003 0.000 0.281 172 L C -0.377 176.344 176.870 -0.248 0.000 1.085 172 L CA 0.410 54.964 54.840 -0.475 0.000 0.813 172 L CB 1.295 42.957 42.059 -0.661 0.000 1.157 172 L HN 0.801 nan 8.230 nan 0.000 0.436 173 Q N 2.908 122.559 119.800 -0.249 0.000 2.275 173 Q HA 0.437 4.779 4.340 0.003 0.000 0.258 173 Q C -0.431 175.472 176.000 -0.161 0.000 0.960 173 Q CA -0.040 55.671 55.803 -0.154 0.000 0.801 173 Q CB 1.678 30.356 28.738 -0.100 0.000 1.302 173 Q HN 0.694 nan 8.270 nan 0.000 0.433 174 S N 4.046 119.661 115.700 -0.142 0.000 3.628 174 S HA -0.197 4.275 4.470 0.003 0.000 0.373 174 S C -0.335 174.150 174.600 -0.192 0.000 0.968 174 S CA 1.119 59.236 58.200 -0.138 0.000 1.215 174 S CB -1.462 61.677 63.200 -0.102 0.000 0.912 174 S HN 0.943 nan 8.310 nan 0.000 0.495 175 D N -1.506 118.741 120.400 -0.255 0.000 3.077 175 D HA -0.203 4.439 4.640 0.003 0.000 0.217 175 D C -0.190 175.890 176.300 -0.367 0.000 1.162 175 D CA 1.721 55.484 54.000 -0.395 0.000 0.943 175 D CB -0.833 39.705 40.800 -0.436 0.000 1.122 175 D HN 0.677 nan 8.370 nan 0.000 0.413 176 L N -0.122 120.941 121.223 -0.266 0.000 2.386 176 L HA 0.536 4.878 4.340 0.003 0.000 0.271 176 L C -0.338 176.354 176.870 -0.297 0.000 0.993 176 L CA -1.095 53.640 54.840 -0.174 0.000 0.819 176 L CB 1.339 43.329 42.059 -0.115 0.000 1.294 176 L HN -0.151 nan 8.230 nan 0.000 0.414 177 Y N 0.564 120.663 120.300 -0.334 0.000 2.352 177 Y HA 0.489 5.042 4.550 0.004 0.000 0.326 177 Y C 0.382 175.946 175.900 -0.560 0.000 1.166 177 Y CA -0.238 57.539 58.100 -0.538 0.000 1.182 177 Y CB 2.149 40.025 38.460 -0.974 0.000 1.216 177 Y HN 0.376 nan 8.280 nan 0.000 0.474 178 T N 4.611 119.118 114.554 -0.078 0.000 2.848 178 T HA 0.611 4.963 4.350 0.003 0.000 0.285 178 T C -1.471 173.321 174.700 0.153 0.000 0.995 178 T CA -0.658 61.463 62.100 0.035 0.000 0.970 178 T CB 1.021 69.912 68.868 0.038 0.000 0.976 178 T HN 0.551 nan 8.240 nan 0.000 0.441 179 L N 2.555 123.922 121.223 0.241 0.000 2.393 179 L HA 0.904 5.246 4.340 0.003 0.000 0.260 179 L C -0.888 176.112 176.870 0.217 0.000 1.002 179 L CA -0.407 54.588 54.840 0.258 0.000 0.818 179 L CB 2.072 44.325 42.059 0.323 0.000 1.369 179 L HN 0.810 nan 8.230 nan 0.000 0.412 180 S N 1.410 117.262 115.700 0.253 0.000 2.618 180 S HA 0.846 5.317 4.470 0.003 0.000 0.277 180 S C -1.021 173.837 174.600 0.430 0.000 1.138 180 S CA -0.605 57.753 58.200 0.263 0.000 0.844 180 S CB 1.773 65.068 63.200 0.159 0.000 1.127 180 S HN 0.809 nan 8.310 nan 0.000 0.474 181 S N 0.527 116.482 115.700 0.425 0.000 2.533 181 S HA 0.747 5.219 4.470 0.003 0.000 0.271 181 S C -1.079 173.848 174.600 0.546 0.000 1.143 181 S CA -0.307 58.203 58.200 0.517 0.000 0.891 181 S CB 1.304 64.771 63.200 0.445 0.000 1.105 181 S HN 1.596 nan 8.310 nan 0.000 0.468 182 S N 2.304 118.272 115.700 0.448 0.000 2.532 182 S HA 0.862 5.334 4.470 0.003 0.000 0.301 182 S C -0.946 173.586 174.600 -0.114 0.000 1.083 182 S CA -0.770 57.548 58.200 0.197 0.000 1.025 182 S CB 1.615 64.966 63.200 0.251 0.000 1.056 182 S HN 1.165 nan 8.310 nan 0.000 0.494 183 V N 1.942 121.566 119.914 -0.483 0.000 2.623 183 V HA 0.628 4.749 4.120 0.003 0.000 0.304 183 V C -0.999 174.809 176.094 -0.478 0.000 1.054 183 V CA -0.139 61.737 62.300 -0.708 0.000 0.882 183 V CB 2.067 32.967 31.823 -1.539 0.000 1.002 183 V HN 1.120 nan 8.190 nan 0.000 0.424 184 T N 6.753 121.118 114.554 -0.314 0.000 2.756 184 T HA 0.644 4.996 4.350 0.003 0.000 0.290 184 T C -0.302 174.284 174.700 -0.190 0.000 0.985 184 T CA -0.210 61.764 62.100 -0.210 0.000 0.955 184 T CB 1.157 69.956 68.868 -0.114 0.000 0.930 184 T HN 1.020 nan 8.240 nan 0.000 0.451 185 V N 0.924 120.737 119.914 -0.168 0.000 3.126 185 V HA 0.874 4.996 4.120 0.003 0.000 0.314 185 V C 0.270 176.344 176.094 -0.034 0.000 1.138 185 V CA -1.283 60.955 62.300 -0.102 0.000 1.034 185 V CB 1.491 33.252 31.823 -0.104 0.000 1.075 185 V HN 0.840 nan 8.190 nan 0.000 0.442 186 T N -0.644 113.910 114.554 0.000 0.000 2.907 186 T HA 0.262 4.614 4.350 0.003 0.000 0.298 186 T C 1.079 175.819 174.700 0.068 0.000 1.017 186 T CA 0.365 62.480 62.100 0.025 0.000 1.118 186 T CB 0.989 69.870 68.868 0.021 0.000 0.948 186 T HN 0.827 nan 8.240 nan 0.000 0.531 187 S N 1.772 117.515 115.700 0.071 0.000 2.419 187 S HA -0.089 4.383 4.470 0.003 0.000 0.233 187 S C 2.151 176.801 174.600 0.083 0.000 1.016 187 S CA 0.961 59.223 58.200 0.102 0.000 0.974 187 S CB -0.400 62.846 63.200 0.076 0.000 0.786 187 S HN 0.798 nan 8.310 nan 0.000 0.492 188 S N 0.744 116.477 115.700 0.056 0.000 2.555 188 S HA 0.013 4.485 4.470 0.003 0.000 0.230 188 S C 1.673 176.301 174.600 0.047 0.000 0.978 188 S CA 0.700 58.923 58.200 0.038 0.000 0.934 188 S CB -0.127 63.088 63.200 0.026 0.000 0.766 188 S HN 0.548 nan 8.310 nan 0.000 0.533 189 T N -0.537 114.066 114.554 0.081 0.000 3.046 189 T HA 0.125 4.477 4.350 0.003 0.000 0.242 189 T C -0.084 174.717 174.700 0.168 0.000 1.018 189 T CA 0.144 62.305 62.100 0.103 0.000 1.131 189 T CB 0.164 69.091 68.868 0.099 0.000 0.904 189 T HN 0.504 nan 8.240 nan 0.000 0.459 190 W N 3.281 124.576 121.300 -0.009 0.000 2.736 190 W HA 0.458 5.120 4.660 0.003 0.000 0.335 190 W C -2.303 174.216 176.519 -0.000 0.000 1.059 190 W CA -2.271 55.072 57.345 -0.002 0.000 1.226 190 W CB 1.670 31.124 29.460 -0.011 0.000 1.416 190 W HN -0.182 nan 8.180 nan 0.000 0.505 191 P HA -0.030 nan 4.420 nan 0.000 0.257 191 P C 1.025 178.018 177.300 -0.511 0.000 1.325 191 P CA 0.777 63.085 63.100 -1.321 0.000 0.850 191 P CB 0.209 30.925 31.700 -1.639 0.000 1.324 192 S N -1.177 114.376 115.700 -0.244 0.000 2.383 192 S HA -0.117 4.355 4.470 0.003 0.000 0.229 192 S C 1.149 175.709 174.600 -0.067 0.000 1.030 192 S CA 0.805 58.930 58.200 -0.124 0.000 1.002 192 S CB -0.692 62.470 63.200 -0.062 0.000 0.829 192 S HN 0.122 nan 8.310 nan 0.000 0.467 193 Q N 1.842 121.636 119.800 -0.011 0.000 2.274 193 Q HA 0.514 4.856 4.340 0.003 0.000 0.260 193 Q C -0.281 175.789 176.000 0.117 0.000 0.974 193 Q CA -0.281 55.553 55.803 0.051 0.000 0.876 193 Q CB 1.902 30.688 28.738 0.080 0.000 1.297 193 Q HN 0.562 nan 8.270 nan 0.000 0.446 194 S N 1.873 117.645 115.700 0.121 0.000 2.592 194 S HA 0.628 5.100 4.470 0.003 0.000 0.271 194 S C 0.115 174.875 174.600 0.267 0.000 1.326 194 S CA -0.477 57.841 58.200 0.197 0.000 1.024 194 S CB 0.493 63.773 63.200 0.134 0.000 0.921 194 S HN 0.504 nan 8.310 nan 0.000 0.527 195 I N 1.856 122.639 120.570 0.355 0.000 2.499 195 I HA 0.353 4.525 4.170 0.003 0.000 0.288 195 I C -0.547 175.763 176.117 0.320 0.000 1.048 195 I CA -0.407 61.078 61.300 0.309 0.000 1.062 195 I CB 2.483 40.610 38.000 0.211 0.000 1.238 195 I HN 0.665 nan 8.210 nan 0.000 0.426 196 T N 4.048 118.776 114.554 0.290 0.000 2.893 196 T HA 0.249 4.601 4.350 0.003 0.000 0.291 196 T C -0.983 173.741 174.700 0.040 0.000 1.028 196 T CA -0.397 61.808 62.100 0.175 0.000 0.995 196 T CB 1.950 70.872 68.868 0.090 0.000 1.051 196 T HN 0.626 nan 8.240 nan 0.000 0.470 197 c N 3.998 122.472 118.600 -0.210 0.000 2.285 197 c HA 0.575 5.147 4.570 0.003 0.000 0.335 197 c C -0.283 173.579 174.090 -0.379 0.000 1.267 197 c CA -0.802 55.123 56.329 -0.673 0.000 1.762 197 c CB -1.701 40.360 42.510 -0.748 0.000 2.365 197 c HN 0.918 nan 8.230 nan 0.000 0.527 198 N N 4.184 122.662 118.700 -0.371 0.000 2.444 198 N HA 0.585 5.327 4.740 0.003 0.000 0.262 198 N C -1.212 174.158 175.510 -0.233 0.000 0.974 198 N CA -0.505 52.411 53.050 -0.224 0.000 0.933 198 N CB 1.716 40.112 38.487 -0.151 0.000 1.137 198 N HN 0.436 nan 8.380 nan 0.000 0.498 199 V N 1.050 120.850 119.914 -0.191 0.000 2.540 199 V HA 0.835 4.957 4.120 0.003 0.000 0.302 199 V C -0.387 175.625 176.094 -0.136 0.000 1.035 199 V CA -0.808 61.384 62.300 -0.181 0.000 0.873 199 V CB 1.428 33.135 31.823 -0.194 0.000 0.992 199 V HN 0.793 nan 8.190 nan 0.000 0.428 200 A N 2.933 125.676 122.820 -0.128 0.000 2.356 200 A HA 0.710 5.032 4.320 0.003 0.000 0.310 200 A C -0.712 176.828 177.584 -0.074 0.000 1.075 200 A CA -0.473 51.509 52.037 -0.092 0.000 0.746 200 A CB 0.936 19.883 19.000 -0.088 0.000 1.221 200 A HN 0.988 nan 8.150 nan 0.000 0.443 201 H N 4.494 123.461 119.070 -0.171 0.000 2.541 201 H HA 0.269 4.827 4.556 0.003 0.000 0.246 201 H C -2.298 172.958 175.328 -0.120 0.000 1.341 201 H CA -1.775 54.159 56.048 -0.190 0.000 1.469 201 H CB 1.363 30.997 29.762 -0.212 0.000 1.472 201 H HN 0.372 nan 8.280 nan 0.000 0.503 202 P HA -0.238 nan 4.420 nan 0.000 0.217 202 P C 1.484 178.589 177.300 -0.324 0.000 1.158 202 P CA 2.404 65.352 63.100 -0.253 0.000 0.887 202 P CB 0.111 31.690 31.700 -0.201 0.000 0.792 203 A N -0.616 121.880 122.820 -0.540 0.000 2.148 203 A HA -0.191 4.131 4.320 0.003 0.000 0.222 203 A C 1.922 179.356 177.584 -0.250 0.000 1.161 203 A CA 2.282 54.071 52.037 -0.413 0.000 0.662 203 A CB -1.213 17.504 19.000 -0.471 0.000 0.799 203 A HN 0.397 nan 8.150 nan 0.000 0.466 204 S N -3.144 112.410 115.700 -0.243 0.000 2.846 204 S HA 0.333 4.805 4.470 0.003 0.000 0.249 204 S C 0.447 175.046 174.600 -0.003 0.000 1.028 204 S CA 0.721 58.925 58.200 0.007 0.000 1.043 204 S CB -0.266 63.079 63.200 0.242 0.000 0.990 204 S HN 0.728 nan 8.310 nan 0.000 0.564 205 S N 1.238 116.900 115.700 -0.063 0.000 3.521 205 S HA -0.142 4.330 4.470 0.003 0.000 0.362 205 S C 0.203 174.792 174.600 -0.019 0.000 1.044 205 S CA 1.170 59.343 58.200 -0.045 0.000 1.091 205 S CB -2.245 60.937 63.200 -0.030 0.000 0.908 205 S HN 0.809 nan 8.310 nan 0.000 0.473 206 T N 1.961 116.515 114.554 0.000 0.000 2.837 206 T HA 0.539 4.891 4.350 0.003 0.000 0.285 206 T C 0.023 174.712 174.700 -0.018 0.000 0.984 206 T CA -0.467 61.640 62.100 0.012 0.000 1.049 206 T CB 1.570 70.471 68.868 0.056 0.000 0.947 206 T HN 0.317 nan 8.240 nan 0.000 0.472 207 K N 3.009 123.391 120.400 -0.030 0.000 2.687 207 K HA 0.536 4.858 4.320 0.003 0.000 0.249 207 K C -1.758 174.813 176.600 -0.049 0.000 0.994 207 K CA -0.476 55.784 56.287 -0.046 0.000 0.913 207 K CB 1.011 33.485 32.500 -0.043 0.000 1.202 207 K HN 0.401 nan 8.250 nan 0.000 0.460 208 V N 2.558 122.432 119.914 -0.068 0.000 2.769 208 V HA 0.466 4.588 4.120 0.003 0.000 0.312 208 V C -0.818 175.227 176.094 -0.081 0.000 1.061 208 V CA -0.869 61.391 62.300 -0.068 0.000 0.931 208 V CB 2.047 33.823 31.823 -0.078 0.000 1.010 208 V HN 0.721 nan 8.190 nan 0.000 0.433 209 D N 2.771 123.135 120.400 -0.060 0.000 2.492 209 D HA 0.421 5.063 4.640 0.003 0.000 0.248 209 D C -0.729 175.549 176.300 -0.037 0.000 1.101 209 D CA -0.583 53.381 54.000 -0.060 0.000 0.840 209 D CB 2.500 43.279 40.800 -0.034 0.000 1.209 209 D HN 0.342 nan 8.370 nan 0.000 0.524 210 K N 1.963 122.334 120.400 -0.049 0.000 2.449 210 K HA 0.195 4.517 4.320 0.003 0.000 0.257 210 K C -0.496 176.131 176.600 0.045 0.000 0.989 210 K CA -0.671 55.615 56.287 -0.001 0.000 0.916 210 K CB 1.032 33.524 32.500 -0.012 0.000 1.136 210 K HN 0.124 nan 8.250 nan 0.000 0.439 211 K N 5.012 125.463 120.400 0.085 0.000 2.298 211 K HA 0.198 4.520 4.320 0.003 0.000 0.280 211 K C -0.296 176.422 176.600 0.197 0.000 1.032 211 K CA -0.512 55.861 56.287 0.143 0.000 0.958 211 K CB 0.521 33.098 32.500 0.128 0.000 0.978 211 K HN 0.520 nan 8.250 nan 0.000 0.472 212 I N 4.878 125.616 120.570 0.280 0.000 2.322 212 I HA 0.125 4.297 4.170 0.003 0.000 0.292 212 I C 0.158 176.564 176.117 0.482 0.000 1.060 212 I CA -0.022 61.470 61.300 0.320 0.000 1.309 212 I CB 0.710 38.839 38.000 0.214 0.000 1.415 212 I HN 0.575 nan 8.210 nan 0.000 0.492 213 E N 8.446 128.864 120.200 0.363 0.000 2.166 213 E HA 0.396 4.748 4.350 0.003 0.000 0.275 213 E C -2.269 174.540 176.600 0.348 0.000 0.941 213 E CA -1.929 54.652 56.400 0.302 0.000 0.784 213 E CB 1.631 31.428 29.700 0.162 0.000 1.115 213 E HN 0.305 nan 8.360 nan 0.000 0.399 214 P HA 0.047 nan 4.420 nan 0.000 0.266 214 P C -0.221 177.167 177.300 0.146 0.000 1.195 214 P CA 0.054 63.288 63.100 0.223 0.000 0.768 214 P CB 0.818 32.441 31.700 -0.127 0.000 0.838 215 R N 1.075 121.670 120.500 0.158 0.000 2.594 215 R HA 0.586 4.928 4.340 0.003 0.000 0.272 215 R C 0.943 177.279 176.300 0.060 0.000 1.074 215 R CA 0.294 56.453 56.100 0.099 0.000 1.105 215 R CB 0.431 30.787 30.300 0.093 0.000 1.008 215 R HN 0.707 nan 8.270 nan 0.000 0.472 216 G N 0.000 108.826 108.800 0.044 0.000 5.446 216 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 216 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 216 G CA 0.000 45.116 45.100 0.027 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925