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 3kko_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLPTYKLVVV GDGGVGKSAL TIQFFQKIFV DEYDPTIEDS YRKHTEIDNQ DATA SEQUENCE WAILDVLDTA GQEEFSAMRE QYMRTGDGFL IVYSVTDKAS FEHVDRFHQL DATA SEQUENCE ILRVKDRESF PMILVANKVD LMHLRKVTRD QGKEMATKYN IPYIETSAKD DATA SEQUENCE PPLNVDKTFH DLVRVIRQQ 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.505 175.510 -0.008 0.000 1.280 10 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 10 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 11 L N 2.403 123.617 121.223 -0.014 0.000 2.357 11 L HA 0.563 4.905 4.340 0.003 0.000 0.273 11 L C -2.108 174.706 176.870 -0.093 0.000 1.080 11 L CA -1.619 53.210 54.840 -0.019 0.000 0.803 11 L CB 0.717 42.777 42.059 0.001 0.000 1.174 11 L HN -0.173 nan 8.230 nan 0.000 0.443 12 P HA 0.117 nan 4.420 nan 0.000 0.268 12 P C -0.819 176.191 177.300 -0.484 0.000 1.205 12 P CA -0.133 62.770 63.100 -0.328 0.000 0.771 12 P CB 0.547 31.993 31.700 -0.423 0.000 0.858 13 T N 2.844 117.125 114.554 -0.456 0.000 2.779 13 T HA 0.446 4.798 4.350 0.003 0.000 0.280 13 T C -0.810 173.648 174.700 -0.403 0.000 0.987 13 T CA -0.111 61.776 62.100 -0.355 0.000 0.966 13 T CB 0.139 68.915 68.868 -0.154 0.000 0.933 13 T HN 0.122 nan 8.240 nan 0.000 0.442 14 Y N 1.657 121.977 120.300 0.033 0.000 2.341 14 Y HA 0.419 4.972 4.550 0.004 0.000 0.338 14 Y C 0.586 176.514 175.900 0.047 0.000 0.965 14 Y CA -1.271 56.851 58.100 0.037 0.000 1.108 14 Y CB 1.235 39.717 38.460 0.037 0.000 1.180 14 Y HN 0.347 nan 8.280 nan 0.000 0.458 15 K N 4.840 125.350 120.400 0.184 0.000 2.273 15 K HA 0.422 4.744 4.320 0.003 0.000 0.287 15 K C -1.073 175.560 176.600 0.055 0.000 1.089 15 K CA -0.193 56.157 56.287 0.106 0.000 0.909 15 K CB 0.498 33.036 32.500 0.063 0.000 1.123 15 K HN 0.590 nan 8.250 nan 0.000 0.473 16 L N 4.126 125.404 121.223 0.091 0.000 2.265 16 L HA 0.364 4.706 4.340 0.003 0.000 0.289 16 L C -0.367 176.523 176.870 0.033 0.000 1.033 16 L CA -1.093 53.779 54.840 0.055 0.000 0.814 16 L CB 1.256 43.431 42.059 0.194 0.000 1.203 16 L HN 0.204 nan 8.230 nan 0.000 0.423 17 V N 4.395 124.227 119.914 -0.138 0.000 2.398 17 V HA 0.340 4.462 4.120 0.003 0.000 0.286 17 V C 0.156 176.307 176.094 0.096 0.000 1.026 17 V CA -0.666 61.604 62.300 -0.049 0.000 0.868 17 V CB 2.047 33.755 31.823 -0.192 0.000 0.982 17 V HN 0.424 nan 8.190 nan 0.000 0.443 18 V N 6.294 126.288 119.914 0.134 0.000 2.350 18 V HA 0.610 4.731 4.120 0.003 0.000 0.276 18 V C 0.055 176.195 176.094 0.078 0.000 1.028 18 V CA -0.393 61.968 62.300 0.100 0.000 0.860 18 V CB 1.360 33.259 31.823 0.127 0.000 0.990 18 V HN 0.766 nan 8.190 nan 0.000 0.453 19 V N 1.949 121.865 119.914 0.003 0.000 3.126 19 V HA 1.166 5.288 4.120 0.003 0.000 0.314 19 V C 0.025 175.824 176.094 -0.492 0.000 1.138 19 V CA -0.136 62.067 62.300 -0.163 0.000 1.034 19 V CB 1.717 33.486 31.823 -0.089 0.000 1.075 19 V HN 1.499 nan 8.190 nan 0.000 0.442 20 G N 0.642 108.860 108.800 -0.970 0.000 2.333 20 G HA2 0.291 4.253 3.960 0.003 0.000 0.330 20 G HA3 0.291 4.253 3.960 0.003 0.000 0.330 20 G C -1.569 173.208 174.900 -0.206 0.000 1.465 20 G CA -0.588 44.013 45.100 -0.832 0.000 0.996 20 G HN 0.978 nan 8.290 nan 0.000 0.655 21 D N -0.181 120.315 120.400 0.160 0.000 2.390 21 D HA 0.443 5.085 4.640 0.003 0.000 0.236 21 D C 1.424 177.859 176.300 0.224 0.000 1.189 21 D CA 1.296 55.499 54.000 0.339 0.000 0.887 21 D CB 0.508 41.547 40.800 0.398 0.000 1.198 21 D HN 0.820 nan 8.370 nan 0.000 0.444 22 G N -0.642 108.311 108.800 0.254 0.000 2.321 22 G HA2 0.353 4.315 3.960 0.003 0.000 0.237 22 G HA3 0.353 4.315 3.960 0.003 0.000 0.237 22 G C 1.088 176.118 174.900 0.216 0.000 1.282 22 G CA 0.055 45.309 45.100 0.257 0.000 0.886 22 G HN 0.805 nan 8.290 nan 0.000 0.528 23 G N -0.007 108.841 108.800 0.081 0.000 2.184 23 G HA2 -0.243 3.719 3.960 0.003 0.000 0.264 23 G HA3 -0.243 3.719 3.960 0.003 0.000 0.264 23 G C 1.282 176.095 174.900 -0.145 0.000 0.975 23 G CA 0.972 45.920 45.100 -0.253 0.000 0.642 23 G HN 1.987 nan 8.290 nan 0.000 0.536 24 V N -2.341 117.558 119.914 -0.025 0.000 3.041 24 V HA 0.511 4.632 4.120 0.003 0.000 0.260 24 V C 1.927 177.998 176.094 -0.038 0.000 1.105 24 V CA 1.694 63.995 62.300 0.000 0.000 1.125 24 V CB -0.229 31.624 31.823 0.049 0.000 0.730 24 V HN 2.275 nan 8.190 nan 0.000 0.479 25 G N 0.148 108.912 108.800 -0.060 0.000 2.141 25 G HA2 -0.196 3.766 3.960 0.003 0.000 0.164 25 G HA3 -0.196 3.766 3.960 0.003 0.000 0.164 25 G C 0.510 175.411 174.900 0.002 0.000 1.009 25 G CA 0.250 45.332 45.100 -0.030 0.000 0.677 25 G HN 0.476 nan 8.290 nan 0.000 0.508 26 K N 0.491 120.892 120.400 0.002 0.000 2.032 26 K HA -0.063 4.259 4.320 0.003 0.000 0.209 26 K C 2.587 179.236 176.600 0.082 0.000 1.048 26 K CA 1.785 58.095 56.287 0.039 0.000 0.927 26 K CB -0.239 32.283 32.500 0.036 0.000 0.712 26 K HN 0.309 nan 8.250 nan 0.000 0.441 27 S N 0.865 116.599 115.700 0.056 0.000 2.368 27 S HA -0.111 4.361 4.470 0.003 0.000 0.224 27 S C 2.168 176.795 174.600 0.046 0.000 1.029 27 S CA 1.129 59.362 58.200 0.056 0.000 0.988 27 S CB -0.217 63.006 63.200 0.039 0.000 0.838 27 S HN 0.438 nan 8.310 nan 0.000 0.462 28 A N 1.450 124.298 122.820 0.045 0.000 1.902 28 A HA -0.007 4.315 4.320 0.003 0.000 0.217 28 A C 2.113 179.785 177.584 0.147 0.000 1.181 28 A CA 1.116 53.208 52.037 0.093 0.000 0.623 28 A CB -0.708 18.394 19.000 0.171 0.000 0.818 28 A HN 0.440 nan 8.150 nan 0.000 0.443 29 L N -0.879 120.429 121.223 0.142 0.000 2.017 29 L HA -0.164 4.178 4.340 0.003 0.000 0.208 29 L C 2.838 179.881 176.870 0.289 0.000 1.073 29 L CA 1.825 56.782 54.840 0.195 0.000 0.745 29 L CB -0.905 41.245 42.059 0.151 0.000 0.894 29 L HN 0.341 nan 8.230 nan 0.000 0.432 30 T N 0.151 114.865 114.554 0.266 0.000 2.708 30 T HA -0.160 4.191 4.350 0.003 0.000 0.266 30 T C 1.890 176.661 174.700 0.119 0.000 1.037 30 T CA 1.452 63.687 62.100 0.225 0.000 1.146 30 T CB -0.231 68.734 68.868 0.162 0.000 0.865 30 T HN 0.189 nan 8.240 nan 0.000 0.435 31 I N 0.768 121.343 120.570 0.009 0.000 2.315 31 I HA -0.162 4.010 4.170 0.003 0.000 0.248 31 I C 2.936 179.077 176.117 0.040 0.000 1.117 31 I CA 0.982 62.255 61.300 -0.045 0.000 1.404 31 I CB -0.349 37.609 38.000 -0.070 0.000 1.071 31 I HN 0.159 nan 8.210 nan 0.000 0.419 32 Q N 0.262 120.122 119.800 0.101 0.000 2.061 32 Q HA -0.239 4.103 4.340 0.003 0.000 0.204 32 Q C 2.235 178.281 176.000 0.076 0.000 0.984 32 Q CA 1.954 57.819 55.803 0.102 0.000 0.846 32 Q CB -0.520 28.297 28.738 0.132 0.000 0.902 32 Q HN 0.523 nan 8.270 nan 0.000 0.421 33 F N -0.318 119.575 119.950 -0.095 0.000 2.095 33 F HA -0.266 4.263 4.527 0.004 0.000 0.298 33 F C 1.746 177.311 175.800 -0.391 0.000 1.104 33 F CA 1.312 59.128 58.000 -0.307 0.000 1.232 33 F CB -0.073 38.538 39.000 -0.648 0.000 0.987 33 F HN 0.003 nan 8.300 nan 0.000 0.475 34 F N -0.270 119.475 119.950 -0.343 0.000 2.317 34 F HA -0.001 4.528 4.527 0.003 0.000 0.293 34 F C 2.231 177.882 175.800 -0.249 0.000 1.085 34 F CA 1.039 58.806 58.000 -0.388 0.000 1.390 34 F CB -0.276 38.511 39.000 -0.356 0.000 1.077 34 F HN -0.080 nan 8.300 nan 0.000 0.517 35 Q N -0.512 119.284 119.800 -0.007 0.000 2.280 35 Q HA 0.098 4.440 4.340 0.003 0.000 0.228 35 Q C 0.066 176.055 176.000 -0.019 0.000 0.857 35 Q CA 0.011 55.806 55.803 -0.013 0.000 0.939 35 Q CB 0.616 29.347 28.738 -0.012 0.000 1.114 35 Q HN 0.170 nan 8.270 nan 0.000 0.514 36 K N 0.902 121.289 120.400 -0.022 0.000 3.069 36 K HA -0.189 4.133 4.320 0.003 0.000 0.267 36 K C -0.224 176.393 176.600 0.027 0.000 1.082 36 K CA 0.779 57.063 56.287 -0.004 0.000 0.782 36 K CB -2.075 30.411 32.500 -0.023 0.000 1.230 36 K HN 0.441 nan 8.250 nan 0.000 0.488 37 I N -3.350 117.246 120.570 0.044 0.000 2.892 37 I HA 0.656 4.828 4.170 0.003 0.000 0.306 37 I C -0.360 175.844 176.117 0.145 0.000 1.078 37 I CA -1.359 59.986 61.300 0.075 0.000 1.032 37 I CB 1.527 39.550 38.000 0.039 0.000 1.229 37 I HN -0.119 nan 8.210 nan 0.000 0.435 38 F N 5.619 125.566 119.950 -0.005 0.000 2.415 38 F HA 0.607 5.136 4.527 0.003 0.000 0.348 38 F C -0.305 175.495 175.800 -0.000 0.000 1.119 38 F CA -1.044 56.954 58.000 -0.003 0.000 1.069 38 F CB 1.474 40.472 39.000 -0.003 0.000 1.124 38 F HN 0.400 nan 8.300 nan 0.000 0.472 39 V N 4.084 123.655 119.914 -0.573 0.000 2.406 39 V HA 0.332 4.454 4.120 0.003 0.000 0.272 39 V C 0.488 175.981 176.094 -1.001 0.000 1.043 39 V CA -0.451 61.501 62.300 -0.581 0.000 0.915 39 V CB 1.204 32.862 31.823 -0.274 0.000 0.988 39 V HN 0.790 nan 8.190 nan 0.000 0.466 40 D N 2.549 122.567 120.400 -0.637 0.000 2.183 40 D HA 0.005 4.647 4.640 0.003 0.000 0.205 40 D C 0.569 176.753 176.300 -0.194 0.000 0.962 40 D CA 0.913 54.658 54.000 -0.425 0.000 0.849 40 D CB 0.433 41.136 40.800 -0.162 0.000 0.978 40 D HN 0.793 nan 8.370 nan 0.000 0.488 41 E N 0.002 120.123 120.200 -0.131 0.000 2.390 41 E HA 0.049 4.401 4.350 0.003 0.000 0.261 41 E C -0.501 176.130 176.600 0.051 0.000 1.076 41 E CA -0.062 56.329 56.400 -0.015 0.000 0.905 41 E CB 0.529 30.224 29.700 -0.008 0.000 0.984 41 E HN 0.193 nan 8.360 nan 0.000 0.427 42 Y N 2.168 122.450 120.300 -0.030 0.000 2.841 42 Y HA 0.194 4.746 4.550 0.004 0.000 0.329 42 Y C -0.947 174.958 175.900 0.008 0.000 1.062 42 Y CA -1.036 57.062 58.100 -0.004 0.000 1.281 42 Y CB 0.560 39.032 38.460 0.019 0.000 1.147 42 Y HN 0.388 nan 8.280 nan 0.000 0.521 43 D N 7.989 128.557 120.400 0.279 0.000 2.392 43 D HA 0.232 4.874 4.640 0.003 0.000 0.228 43 D C -2.460 173.961 176.300 0.202 0.000 1.074 43 D CA -1.476 52.623 54.000 0.165 0.000 0.838 43 D CB 1.633 42.481 40.800 0.080 0.000 1.067 43 D HN 0.373 nan 8.370 nan 0.000 0.511 44 P HA 0.091 nan 4.420 nan 0.000 0.271 44 P C -0.227 177.130 177.300 0.094 0.000 1.216 44 P CA -0.259 62.969 63.100 0.213 0.000 0.776 44 P CB 0.753 32.573 31.700 0.200 0.000 0.881 45 T N 3.027 117.626 114.554 0.074 0.000 2.882 45 T HA 0.318 4.670 4.350 0.003 0.000 0.287 45 T C 1.588 176.182 174.700 -0.177 0.000 0.992 45 T CA -0.322 61.761 62.100 -0.028 0.000 1.076 45 T CB 0.829 69.706 68.868 0.015 0.000 0.961 45 T HN 0.262 nan 8.240 nan 0.000 0.490 46 I N 0.452 120.830 120.570 -0.319 0.000 2.681 46 I HA 0.252 4.424 4.170 0.003 0.000 0.247 46 I C 0.606 176.577 176.117 -0.244 0.000 1.091 46 I CA 0.331 61.317 61.300 -0.524 0.000 1.442 46 I CB 0.386 38.001 38.000 -0.642 0.000 1.219 46 I HN 0.528 nan 8.210 nan 0.000 0.451 47 E N 0.486 120.547 120.200 -0.232 0.000 2.481 47 E HA 0.257 4.609 4.350 0.003 0.000 0.301 47 E C -1.960 174.456 176.600 -0.307 0.000 0.948 47 E CA -0.399 55.817 56.400 -0.306 0.000 0.804 47 E CB 1.322 30.669 29.700 -0.588 0.000 1.265 47 E HN 0.058 nan 8.360 nan 0.000 0.406 48 D N 2.026 122.255 120.400 -0.286 0.000 2.732 48 D HA 0.427 5.069 4.640 0.003 0.000 0.229 48 D C -1.207 174.814 176.300 -0.464 0.000 1.152 48 D CA -0.632 53.140 54.000 -0.381 0.000 0.854 48 D CB 2.221 42.843 40.800 -0.297 0.000 1.590 48 D HN 0.248 nan 8.370 nan 0.000 0.468 49 S N 1.149 116.465 115.700 -0.640 0.000 2.513 49 S HA 0.655 5.127 4.470 0.003 0.000 0.299 49 S C -1.668 172.444 174.600 -0.813 0.000 1.087 49 S CA -0.523 57.375 58.200 -0.504 0.000 1.012 49 S CB 0.595 63.621 63.200 -0.290 0.000 1.044 49 S HN 0.315 nan 8.310 nan 0.000 0.485 50 Y N 1.866 121.987 120.300 -0.299 0.000 2.442 50 Y HA 0.569 5.121 4.550 0.003 0.000 0.344 50 Y C 0.147 175.882 175.900 -0.275 0.000 0.976 50 Y CA -0.910 56.855 58.100 -0.558 0.000 1.040 50 Y CB 1.617 39.215 38.460 -1.437 0.000 1.228 50 Y HN 0.649 nan 8.280 nan 0.000 0.451 51 R N 3.866 124.395 120.500 0.049 0.000 2.562 51 R HA 0.659 5.001 4.340 0.003 0.000 0.298 51 R C -1.449 175.113 176.300 0.435 0.000 0.961 51 R CA -0.772 55.475 56.100 0.245 0.000 0.881 51 R CB 1.186 31.564 30.300 0.130 0.000 1.159 51 R HN 0.839 nan 8.270 nan 0.000 0.450 52 K N 2.202 122.856 120.400 0.422 0.000 2.527 52 K HA 0.286 4.608 4.320 0.003 0.000 0.260 52 K C -1.509 175.232 176.600 0.236 0.000 0.937 52 K CA -1.019 55.453 56.287 0.309 0.000 0.826 52 K CB 1.691 34.267 32.500 0.126 0.000 1.359 52 K HN 0.536 nan 8.250 nan 0.000 0.434 53 H N 0.379 119.551 119.070 0.170 0.000 2.646 53 H HA 0.380 4.938 4.556 0.003 0.000 0.325 53 H C -0.575 174.932 175.328 0.299 0.000 1.075 53 H CA 0.503 56.708 56.048 0.260 0.000 1.421 53 H CB 1.704 31.622 29.762 0.259 0.000 1.461 53 H HN 0.668 nan 8.280 nan 0.000 0.525 54 T N 1.854 116.599 114.554 0.318 0.000 2.868 54 T HA 0.257 4.609 4.350 0.003 0.000 0.306 54 T C -1.291 173.149 174.700 -0.433 0.000 1.224 54 T CA -0.904 61.172 62.100 -0.040 0.000 1.012 54 T CB 1.298 70.138 68.868 -0.047 0.000 1.221 54 T HN 0.708 nan 8.240 nan 0.000 0.499 55 E N 2.934 122.548 120.200 -0.976 0.000 2.133 55 E HA 0.591 4.943 4.350 0.003 0.000 0.274 55 E C -1.167 175.053 176.600 -0.634 0.000 0.930 55 E CA -0.553 55.166 56.400 -1.136 0.000 0.770 55 E CB 0.674 29.342 29.700 -1.719 0.000 1.104 55 E HN 0.496 nan 8.360 nan 0.000 0.403 56 I N 4.114 124.415 120.570 -0.449 0.000 2.418 56 I HA 0.181 4.353 4.170 0.003 0.000 0.287 56 I C -0.684 175.294 176.117 -0.231 0.000 1.008 56 I CA -0.734 60.342 61.300 -0.373 0.000 1.104 56 I CB 1.820 39.627 38.000 -0.322 0.000 1.264 56 I HN 0.585 nan 8.210 nan 0.000 0.438 57 D N 4.905 125.191 120.400 -0.191 0.000 2.689 57 D HA -0.240 4.402 4.640 0.003 0.000 0.237 57 D C 0.264 176.505 176.300 -0.099 0.000 1.148 57 D CA 1.067 54.998 54.000 -0.115 0.000 0.656 57 D CB -1.131 39.623 40.800 -0.077 0.000 1.050 57 D HN 0.918 nan 8.370 nan 0.000 0.426 58 N N -1.467 117.152 118.700 -0.134 0.000 2.828 58 N HA -0.263 4.479 4.740 0.003 0.000 0.248 58 N C -0.521 174.956 175.510 -0.055 0.000 1.044 58 N CA 1.416 54.413 53.050 -0.088 0.000 0.851 58 N CB -0.652 37.820 38.487 -0.025 0.000 1.136 58 N HN 0.565 nan 8.380 nan 0.000 0.572 59 Q N -0.611 119.126 119.800 -0.105 0.000 2.310 59 Q HA 0.362 4.704 4.340 0.003 0.000 0.270 59 Q C -1.016 174.963 176.000 -0.034 0.000 1.025 59 Q CA -0.632 55.172 55.803 0.001 0.000 0.772 59 Q CB 1.082 29.840 28.738 0.033 0.000 1.253 59 Q HN 0.204 nan 8.270 nan 0.000 0.450 60 W N 1.643 122.958 121.300 0.024 0.000 2.202 60 W HA 0.566 5.229 4.660 0.004 0.000 0.332 60 W C 0.223 176.758 176.519 0.026 0.000 1.263 60 W CA 0.030 57.393 57.345 0.030 0.000 1.223 60 W CB 1.037 30.520 29.460 0.039 0.000 1.128 60 W HN 0.624 nan 8.180 nan 0.000 0.573 61 A N 2.826 125.802 122.820 0.261 0.000 2.594 61 A HA 0.774 5.096 4.320 0.003 0.000 0.291 61 A C -1.523 176.087 177.584 0.043 0.000 1.105 61 A CA -0.911 51.196 52.037 0.117 0.000 0.694 61 A CB 0.995 20.115 19.000 0.200 0.000 1.291 61 A HN 0.519 nan 8.150 nan 0.000 0.410 62 I N 1.275 121.773 120.570 -0.119 0.000 2.331 62 I HA 0.330 4.502 4.170 0.003 0.000 0.292 62 I C -0.769 175.346 176.117 -0.004 0.000 0.998 62 I CA -0.184 61.004 61.300 -0.187 0.000 1.267 62 I CB 1.149 38.960 38.000 -0.315 0.000 1.386 62 I HN 0.408 nan 8.210 nan 0.000 0.476 63 L N 5.905 127.194 121.223 0.110 0.000 2.280 63 L HA 0.425 4.767 4.340 0.003 0.000 0.287 63 L C -0.776 176.242 176.870 0.246 0.000 1.023 63 L CA -0.618 54.359 54.840 0.229 0.000 0.819 63 L CB 1.097 43.341 42.059 0.308 0.000 1.212 63 L HN 0.494 nan 8.230 nan 0.000 0.420 64 D N 3.590 124.109 120.400 0.199 0.000 2.412 64 D HA 0.247 4.889 4.640 0.003 0.000 0.224 64 D C -0.400 176.023 176.300 0.206 0.000 1.093 64 D CA -0.123 53.981 54.000 0.174 0.000 0.850 64 D CB 2.578 43.431 40.800 0.088 0.000 1.046 64 D HN 0.069 nan 8.370 nan 0.000 0.507 65 V N 3.759 123.842 119.914 0.281 0.000 2.383 65 V HA 0.189 4.311 4.120 0.003 0.000 0.275 65 V C 0.059 176.263 176.094 0.183 0.000 1.036 65 V CA -0.637 61.846 62.300 0.304 0.000 0.889 65 V CB 1.230 33.350 31.823 0.495 0.000 0.985 65 V HN 0.299 nan 8.190 nan 0.000 0.459 66 L N 4.851 126.150 121.223 0.128 0.000 2.262 66 L HA 0.444 4.786 4.340 0.003 0.000 0.288 66 L C -0.052 176.868 176.870 0.083 0.000 1.035 66 L CA 0.025 54.887 54.840 0.036 0.000 0.820 66 L CB 1.093 43.155 42.059 0.005 0.000 1.204 66 L HN 0.578 nan 8.230 nan 0.000 0.424 67 D N 2.116 122.558 120.400 0.070 0.000 2.359 67 D HA 0.339 4.981 4.640 0.003 0.000 0.230 67 D C 0.122 176.439 176.300 0.029 0.000 1.118 67 D CA -0.226 53.838 54.000 0.108 0.000 0.844 67 D CB 0.916 41.837 40.800 0.200 0.000 1.059 67 D HN 0.583 nan 8.370 nan 0.000 0.493 68 T N 0.496 115.085 114.554 0.059 0.000 2.897 68 T HA 0.725 5.077 4.350 0.003 0.000 0.278 68 T C 0.299 175.052 174.700 0.088 0.000 0.981 68 T CA -0.978 61.163 62.100 0.067 0.000 0.973 68 T CB 1.355 70.308 68.868 0.142 0.000 1.092 68 T HN 0.360 nan 8.240 nan 0.000 0.543 69 A N 0.228 123.123 122.820 0.125 0.000 2.366 69 A HA 0.603 4.925 4.320 0.003 0.000 0.272 69 A C 1.419 179.147 177.584 0.241 0.000 1.135 69 A CA -0.245 51.897 52.037 0.176 0.000 0.804 69 A CB -0.062 19.077 19.000 0.232 0.000 1.064 69 A HN 1.141 nan 8.150 nan 0.000 0.499 70 G N 0.925 109.867 108.800 0.236 0.000 2.494 70 G HA2 0.019 3.981 3.960 0.003 0.000 0.216 70 G HA3 0.019 3.981 3.960 0.003 0.000 0.216 70 G C 0.584 175.653 174.900 0.281 0.000 1.140 70 G CA -0.023 45.237 45.100 0.266 0.000 0.801 70 G HN 0.703 nan 8.290 nan 0.000 0.536 71 Q N 0.718 120.701 119.800 0.305 0.000 2.255 71 Q HA 0.040 4.382 4.340 0.003 0.000 0.280 71 Q C 0.888 176.994 176.000 0.177 0.000 1.068 71 Q CA 0.022 55.978 55.803 0.255 0.000 0.911 71 Q CB 1.455 30.396 28.738 0.339 0.000 1.157 71 Q HN 0.299 nan 8.270 nan 0.000 0.380 72 E N 2.752 122.996 120.200 0.073 0.000 2.265 72 E HA -0.203 4.149 4.350 0.003 0.000 0.196 72 E C 1.470 178.031 176.600 -0.065 0.000 0.996 72 E CA 1.165 57.572 56.400 0.012 0.000 0.832 72 E CB 0.248 29.931 29.700 -0.029 0.000 0.756 72 E HN 0.605 nan 8.360 nan 0.000 0.491 73 E N -0.370 119.709 120.200 -0.202 0.000 2.265 73 E HA -0.203 4.149 4.350 0.003 0.000 0.196 73 E C 0.901 177.256 176.600 -0.408 0.000 0.996 73 E CA 0.893 57.063 56.400 -0.385 0.000 0.832 73 E CB -0.512 28.843 29.700 -0.575 0.000 0.756 73 E HN 0.442 nan 8.360 nan 0.000 0.491 74 F N 1.992 121.977 119.950 0.057 0.000 2.641 74 F HA 0.135 4.664 4.527 0.003 0.000 0.302 74 F C 2.304 178.151 175.800 0.079 0.000 1.098 74 F CA 0.120 58.164 58.000 0.073 0.000 1.318 74 F CB 0.348 39.405 39.000 0.094 0.000 1.035 74 F HN 0.012 nan 8.300 nan 0.000 0.551 75 S N 0.463 116.255 115.700 0.154 0.000 2.399 75 S HA -0.225 4.247 4.470 0.003 0.000 0.231 75 S C 2.296 176.953 174.600 0.094 0.000 1.022 75 S CA 0.959 59.228 58.200 0.116 0.000 0.983 75 S CB -0.528 62.693 63.200 0.034 0.000 0.803 75 S HN 0.302 nan 8.310 nan 0.000 0.480 76 A N 1.941 124.804 122.820 0.072 0.000 1.877 76 A HA 0.061 4.383 4.320 0.003 0.000 0.216 76 A C 2.322 179.933 177.584 0.045 0.000 1.186 76 A CA 1.794 53.856 52.037 0.041 0.000 0.620 76 A CB -0.766 18.249 19.000 0.024 0.000 0.822 76 A HN 0.569 nan 8.150 nan 0.000 0.443 77 M N -1.166 118.493 119.600 0.098 0.000 2.132 77 M HA -0.061 4.421 4.480 0.003 0.000 0.263 77 M C 2.241 178.622 176.300 0.134 0.000 1.065 77 M CA 1.748 57.088 55.300 0.067 0.000 1.122 77 M CB -0.304 32.408 32.600 0.186 0.000 1.365 77 M HN 0.493 nan 8.290 nan 0.000 0.411 78 R N 0.717 121.369 120.500 0.254 0.000 2.083 78 R HA -0.245 4.097 4.340 0.003 0.000 0.237 78 R C 2.090 178.518 176.300 0.214 0.000 1.137 78 R CA 2.229 58.511 56.100 0.303 0.000 0.951 78 R CB -0.362 30.099 30.300 0.268 0.000 0.851 78 R HN 0.491 nan 8.270 nan 0.000 0.434 79 E N -0.203 120.069 120.200 0.120 0.000 2.070 79 E HA -0.265 4.086 4.350 0.003 0.000 0.197 79 E C 2.030 178.655 176.600 0.041 0.000 1.004 79 E CA 1.603 58.044 56.400 0.067 0.000 0.805 79 E CB 0.066 29.776 29.700 0.018 0.000 0.744 79 E HN 0.380 nan 8.360 nan 0.000 0.451 80 Q N -0.406 119.374 119.800 -0.032 0.000 2.084 80 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 80 Q C 2.061 178.006 176.000 -0.091 0.000 0.978 80 Q CA 1.595 57.327 55.803 -0.117 0.000 0.844 80 Q CB -0.609 27.984 28.738 -0.242 0.000 0.898 80 Q HN 0.580 nan 8.270 nan 0.000 0.426 81 Y N 0.009 120.347 120.300 0.063 0.000 2.224 81 Y HA -0.126 4.426 4.550 0.003 0.000 0.289 81 Y C 2.445 178.404 175.900 0.098 0.000 1.146 81 Y CA 0.713 58.853 58.100 0.066 0.000 1.182 81 Y CB -0.209 38.289 38.460 0.063 0.000 0.983 81 Y HN 0.069 nan 8.280 nan 0.000 0.524 82 M N -0.465 119.307 119.600 0.287 0.000 2.213 82 M HA -0.219 4.263 4.480 0.003 0.000 0.263 82 M C 1.962 178.427 176.300 0.276 0.000 1.062 82 M CA 1.563 57.070 55.300 0.344 0.000 1.105 82 M CB -0.254 32.535 32.600 0.315 0.000 1.385 82 M HN 0.154 nan 8.290 nan 0.000 0.417 83 R N -0.235 120.350 120.500 0.143 0.000 2.193 83 R HA -0.101 4.241 4.340 0.003 0.000 0.229 83 R C 2.076 178.422 176.300 0.077 0.000 1.110 83 R CA 1.737 57.882 56.100 0.076 0.000 0.988 83 R CB -0.586 29.729 30.300 0.026 0.000 0.871 83 R HN 0.497 nan 8.270 nan 0.000 0.458 84 T N -2.570 112.043 114.554 0.099 0.000 3.129 84 T HA 0.097 4.448 4.350 0.003 0.000 0.251 84 T C 1.022 175.764 174.700 0.069 0.000 1.117 84 T CA 0.061 62.211 62.100 0.084 0.000 1.034 84 T CB 0.304 69.229 68.868 0.095 0.000 0.968 84 T HN 0.163 nan 8.240 nan 0.000 0.526 85 G N 0.604 109.425 108.800 0.036 0.000 2.441 85 G HA2 0.299 4.260 3.960 0.003 0.000 0.243 85 G HA3 0.299 4.260 3.960 0.003 0.000 0.243 85 G C 0.085 175.024 174.900 0.064 0.000 1.281 85 G CA -0.465 44.547 45.100 -0.146 0.000 0.854 85 G HN 0.229 nan 8.290 nan 0.000 0.560 86 D N 0.649 121.096 120.400 0.078 0.000 2.366 86 D HA 0.174 4.816 4.640 0.003 0.000 0.205 86 D C 1.213 177.594 176.300 0.135 0.000 1.022 86 D CA 1.041 55.175 54.000 0.224 0.000 0.868 86 D CB 1.024 41.935 40.800 0.185 0.000 0.953 86 D HN 0.602 nan 8.370 nan 0.000 0.514 87 G N -0.159 108.629 108.800 -0.019 0.000 2.632 87 G HA2 0.474 4.435 3.960 0.003 0.000 0.292 87 G HA3 0.474 4.435 3.960 0.003 0.000 0.292 87 G C -1.859 172.864 174.900 -0.295 0.000 1.465 87 G CA -0.769 44.317 45.100 -0.023 0.000 0.824 87 G HN -0.075 nan 8.290 nan 0.000 0.509 88 F N -0.211 119.822 119.950 0.138 0.000 2.565 88 F HA 0.615 5.143 4.527 0.002 0.000 0.313 88 F C 0.121 175.916 175.800 -0.007 0.000 1.091 88 F CA -0.813 57.235 58.000 0.079 0.000 0.915 88 F CB 2.476 41.536 39.000 0.101 0.000 1.208 88 F HN 0.168 nan 8.300 nan 0.000 0.453 89 L N 4.531 125.819 121.223 0.109 0.000 2.272 89 L HA 0.499 4.841 4.340 0.003 0.000 0.289 89 L C -0.560 176.318 176.870 0.015 0.000 1.032 89 L CA -0.489 54.336 54.840 -0.025 0.000 0.810 89 L CB 1.203 43.133 42.059 -0.216 0.000 1.205 89 L HN 0.528 nan 8.230 nan 0.000 0.422 90 I N 4.513 125.097 120.570 0.025 0.000 2.291 90 I HA 0.219 4.391 4.170 0.003 0.000 0.290 90 I C -0.234 175.887 176.117 0.006 0.000 1.050 90 I CA -0.472 60.823 61.300 -0.008 0.000 1.245 90 I CB 1.232 39.276 38.000 0.073 0.000 1.405 90 I HN 0.246 nan 8.210 nan 0.000 0.478 91 V N 7.505 127.376 119.914 -0.070 0.000 2.427 91 V HA 0.383 4.505 4.120 0.003 0.000 0.286 91 V C -0.406 175.733 176.094 0.075 0.000 1.034 91 V CA -0.586 61.683 62.300 -0.051 0.000 0.893 91 V CB 1.102 32.865 31.823 -0.100 0.000 0.982 91 V HN 0.589 nan 8.190 nan 0.000 0.452 92 Y N 1.691 122.016 120.300 0.042 0.000 2.633 92 Y HA 0.814 5.365 4.550 0.002 0.000 0.339 92 Y C -0.014 175.927 175.900 0.068 0.000 1.045 92 Y CA -1.405 56.754 58.100 0.099 0.000 1.098 92 Y CB 1.714 40.308 38.460 0.224 0.000 1.296 92 Y HN 0.454 nan 8.280 nan 0.000 0.494 93 S N 0.779 116.607 115.700 0.213 0.000 2.442 93 S HA 0.314 4.786 4.470 0.003 0.000 0.297 93 S C 0.783 175.501 174.600 0.197 0.000 1.131 93 S CA -0.291 57.957 58.200 0.081 0.000 1.092 93 S CB 0.853 64.102 63.200 0.083 0.000 0.998 93 S HN 1.225 nan 8.310 nan 0.000 0.478 94 V N 3.189 123.130 119.914 0.045 0.000 3.026 94 V HA 0.003 4.125 4.120 0.003 0.000 0.265 94 V C 1.739 177.875 176.094 0.069 0.000 1.121 94 V CA 1.981 64.335 62.300 0.090 0.000 1.142 94 V CB -1.731 30.089 31.823 -0.006 0.000 0.730 94 V HN 0.980 nan 8.190 nan 0.000 0.503 95 T N -3.522 111.072 114.554 0.067 0.000 3.086 95 T HA 0.142 4.494 4.350 0.003 0.000 0.250 95 T C 0.478 175.229 174.700 0.084 0.000 1.074 95 T CA 0.550 62.687 62.100 0.061 0.000 0.988 95 T CB -0.090 68.808 68.868 0.050 0.000 0.988 95 T HN 0.528 nan 8.240 nan 0.000 0.530 96 D N 0.854 121.327 120.400 0.122 0.000 2.420 96 D HA 0.310 4.951 4.640 0.003 0.000 0.255 96 D C 0.776 177.165 176.300 0.150 0.000 1.185 96 D CA -0.600 53.478 54.000 0.131 0.000 0.904 96 D CB 1.621 42.510 40.800 0.147 0.000 1.102 96 D HN 0.069 nan 8.370 nan 0.000 0.534 97 K N 2.338 122.801 120.400 0.105 0.000 2.097 97 K HA -0.111 4.211 4.320 0.003 0.000 0.206 97 K C 1.683 178.328 176.600 0.074 0.000 1.049 97 K CA 1.267 57.618 56.287 0.108 0.000 0.933 97 K CB 0.153 32.695 32.500 0.070 0.000 0.717 97 K HN 0.411 nan 8.250 nan 0.000 0.442 98 A N 0.842 123.667 122.820 0.008 0.000 1.933 98 A HA -0.180 4.142 4.320 0.003 0.000 0.218 98 A C 2.081 179.523 177.584 -0.236 0.000 1.175 98 A CA 2.188 54.126 52.037 -0.166 0.000 0.628 98 A CB -0.732 18.215 19.000 -0.089 0.000 0.814 98 A HN 0.543 nan 8.150 nan 0.000 0.444 99 S N -1.329 114.409 115.700 0.063 0.000 2.402 99 S HA -0.138 4.333 4.470 0.003 0.000 0.229 99 S C 1.799 176.528 174.600 0.214 0.000 1.021 99 S CA 1.329 59.664 58.200 0.225 0.000 0.974 99 S CB -0.631 62.745 63.200 0.294 0.000 0.800 99 S HN 0.535 nan 8.310 nan 0.000 0.484 100 F N 2.680 122.589 119.950 -0.068 0.000 2.128 100 F HA 0.146 4.675 4.527 0.002 0.000 0.295 100 F C 2.210 177.881 175.800 -0.215 0.000 1.100 100 F CA 1.487 59.263 58.000 -0.373 0.000 1.260 100 F CB -0.567 38.134 39.000 -0.498 0.000 1.009 100 F HN 0.207 nan 8.300 nan 0.000 0.476 101 E N -1.076 118.960 120.200 -0.273 0.000 2.265 101 E HA -0.222 4.130 4.350 0.003 0.000 0.196 101 E C 1.517 178.009 176.600 -0.181 0.000 0.996 101 E CA 1.350 57.557 56.400 -0.323 0.000 0.832 101 E CB -0.375 29.183 29.700 -0.236 0.000 0.756 101 E HN 0.658 nan 8.360 nan 0.000 0.491 102 H N -0.797 118.264 119.070 -0.015 0.000 2.547 102 H HA 0.036 4.594 4.556 0.003 0.000 0.266 102 H C 1.864 177.276 175.328 0.140 0.000 0.988 102 H CA -0.377 55.700 56.048 0.048 0.000 1.147 102 H CB 0.476 30.320 29.762 0.136 0.000 1.365 102 H HN -0.033 nan 8.280 nan 0.000 0.589 103 V N 1.013 121.027 119.914 0.166 0.000 2.324 103 V HA -0.305 3.816 4.120 0.003 0.000 0.250 103 V C 1.829 177.996 176.094 0.121 0.000 1.060 103 V CA 1.940 64.342 62.300 0.171 0.000 1.042 103 V CB -0.242 31.577 31.823 -0.006 0.000 0.650 103 V HN 0.573 nan 8.190 nan 0.000 0.450 104 D N -0.370 120.066 120.400 0.059 0.000 2.133 104 D HA -0.208 4.434 4.640 0.003 0.000 0.195 104 D C 2.319 178.640 176.300 0.035 0.000 0.997 104 D CA 1.369 55.419 54.000 0.084 0.000 0.840 104 D CB -0.318 40.527 40.800 0.076 0.000 0.947 104 D HN 0.290 nan 8.370 nan 0.000 0.452 105 R N 0.563 121.055 120.500 -0.014 0.000 2.062 105 R HA -0.120 4.221 4.340 0.003 0.000 0.231 105 R C 2.452 178.638 176.300 -0.189 0.000 1.136 105 R CA 0.912 56.928 56.100 -0.140 0.000 0.948 105 R CB -0.935 29.204 30.300 -0.270 0.000 0.845 105 R HN 0.186 nan 8.270 nan 0.000 0.430 106 F N 0.545 120.473 119.950 -0.038 0.000 2.091 106 F HA -0.276 4.253 4.527 0.003 0.000 0.299 106 F C 2.812 178.517 175.800 -0.158 0.000 1.103 106 F CA 1.963 59.916 58.000 -0.078 0.000 1.228 106 F CB -0.674 38.313 39.000 -0.021 0.000 0.984 106 F HN 0.324 nan 8.300 nan 0.000 0.477 107 H N 0.485 119.498 119.070 -0.095 0.000 2.290 107 H HA -0.168 4.389 4.556 0.002 0.000 0.298 107 H C 2.064 177.253 175.328 -0.231 0.000 1.087 107 H CA 1.943 57.815 56.048 -0.293 0.000 1.291 107 H CB -0.006 29.327 29.762 -0.715 0.000 1.369 107 H HN 0.223 nan 8.280 nan 0.000 0.492 108 Q N 0.388 120.123 119.800 -0.108 0.000 2.167 108 Q HA -0.095 4.247 4.340 0.003 0.000 0.202 108 Q C 2.611 178.505 176.000 -0.177 0.000 0.970 108 Q CA 0.507 56.241 55.803 -0.115 0.000 0.855 108 Q CB -0.593 28.128 28.738 -0.029 0.000 0.911 108 Q HN 0.378 nan 8.270 nan 0.000 0.438 109 L N 0.665 121.778 121.223 -0.183 0.000 2.017 109 L HA -0.123 4.219 4.340 0.003 0.000 0.208 109 L C 2.094 178.809 176.870 -0.259 0.000 1.073 109 L CA 1.463 56.190 54.840 -0.188 0.000 0.745 109 L CB -0.630 41.330 42.059 -0.165 0.000 0.894 109 L HN 0.103 nan 8.230 nan 0.000 0.432 110 I N -1.027 119.315 120.570 -0.380 0.000 2.163 110 I HA -0.344 3.828 4.170 0.003 0.000 0.243 110 I C 2.366 178.207 176.117 -0.460 0.000 1.085 110 I CA 1.404 62.339 61.300 -0.608 0.000 1.347 110 I CB -0.318 37.172 38.000 -0.850 0.000 1.044 110 I HN 0.268 nan 8.210 nan 0.000 0.408 111 L N 0.007 121.000 121.223 -0.383 0.000 2.093 111 L HA -0.185 4.157 4.340 0.003 0.000 0.208 111 L C 2.740 179.499 176.870 -0.186 0.000 1.085 111 L CA 1.138 55.819 54.840 -0.265 0.000 0.755 111 L CB -0.586 41.325 42.059 -0.246 0.000 0.904 111 L HN 0.249 nan 8.230 nan 0.000 0.435 112 R N 0.616 121.012 120.500 -0.174 0.000 2.062 112 R HA -0.149 4.193 4.340 0.003 0.000 0.231 112 R C 2.338 178.565 176.300 -0.122 0.000 1.136 112 R CA 2.000 58.026 56.100 -0.123 0.000 0.948 112 R CB -0.261 29.975 30.300 -0.106 0.000 0.845 112 R HN 0.331 nan 8.270 nan 0.000 0.430 113 V N -0.777 119.046 119.914 -0.151 0.000 2.626 113 V HA -0.071 4.051 4.120 0.003 0.000 0.252 113 V C 1.408 177.421 176.094 -0.135 0.000 1.067 113 V CA 1.477 63.705 62.300 -0.120 0.000 1.081 113 V CB -0.327 31.440 31.823 -0.094 0.000 0.686 113 V HN 0.159 nan 8.190 nan 0.000 0.468 114 K N -0.008 120.259 120.400 -0.221 0.000 2.393 114 K HA 0.111 4.433 4.320 0.003 0.000 0.193 114 K C 0.773 177.294 176.600 -0.131 0.000 1.026 114 K CA 0.740 56.869 56.287 -0.262 0.000 1.064 114 K CB -0.644 31.468 32.500 -0.648 0.000 0.833 114 K HN 0.673 nan 8.250 nan 0.000 0.521 115 D N 1.174 121.514 120.400 -0.100 0.000 2.697 115 D HA -0.199 4.443 4.640 0.003 0.000 0.235 115 D C -0.808 175.485 176.300 -0.011 0.000 1.167 115 D CA 0.739 54.711 54.000 -0.047 0.000 0.656 115 D CB -0.526 40.258 40.800 -0.026 0.000 1.025 115 D HN 0.159 nan 8.370 nan 0.000 0.419 116 R N -0.679 119.815 120.500 -0.011 0.000 2.799 116 R HA 0.384 4.726 4.340 0.003 0.000 0.270 116 R C 0.777 177.101 176.300 0.039 0.000 1.010 116 R CA -0.774 55.355 56.100 0.048 0.000 0.916 116 R CB 1.085 31.468 30.300 0.139 0.000 1.228 116 R HN 0.031 nan 8.270 nan 0.000 0.469 117 E N 0.028 120.267 120.200 0.065 0.000 2.318 117 E HA 0.012 4.364 4.350 0.003 0.000 0.193 117 E C -0.146 176.511 176.600 0.095 0.000 0.998 117 E CA 0.546 56.986 56.400 0.067 0.000 0.859 117 E CB 0.559 30.299 29.700 0.066 0.000 0.812 117 E HN 0.501 nan 8.360 nan 0.000 0.492 118 S N -0.663 115.109 115.700 0.120 0.000 2.579 118 S HA 0.647 5.119 4.470 0.003 0.000 0.272 118 S C -1.036 173.710 174.600 0.243 0.000 1.141 118 S CA -0.963 57.328 58.200 0.151 0.000 0.843 118 S CB 1.974 65.251 63.200 0.128 0.000 1.122 118 S HN 0.105 nan 8.310 nan 0.000 0.468 119 F N 0.537 120.511 119.950 0.039 0.000 2.672 119 F HA 0.550 5.081 4.527 0.005 0.000 0.311 119 F C -2.910 172.948 175.800 0.097 0.000 1.113 119 F CA -1.532 56.509 58.000 0.068 0.000 0.996 119 F CB 1.786 40.832 39.000 0.076 0.000 1.286 119 F HN 0.470 nan 8.300 nan 0.000 0.441 120 P HA 0.150 nan 4.420 nan 0.000 0.256 120 P C -1.060 176.316 177.300 0.127 0.000 1.173 120 P CA 0.572 63.565 63.100 -0.180 0.000 0.768 120 P CB 0.064 31.547 31.700 -0.363 0.000 0.758 121 M N 1.663 121.339 119.600 0.127 0.000 2.562 121 M HA 0.575 5.057 4.480 0.003 0.000 0.281 121 M C -1.854 174.509 176.300 0.105 0.000 1.195 121 M CA -0.810 54.597 55.300 0.180 0.000 0.888 121 M CB 1.918 34.664 32.600 0.242 0.000 1.731 121 M HN -0.058 nan 8.290 nan 0.000 0.493 122 I N 2.434 123.049 120.570 0.075 0.000 2.533 122 I HA 0.446 4.618 4.170 0.003 0.000 0.290 122 I C -1.376 174.778 176.117 0.061 0.000 1.056 122 I CA -1.056 60.267 61.300 0.039 0.000 1.057 122 I CB 2.444 40.411 38.000 -0.054 0.000 1.240 122 I HN 0.683 nan 8.210 nan 0.000 0.423 123 L N 8.065 129.364 121.223 0.126 0.000 2.281 123 L HA 0.435 4.777 4.340 0.003 0.000 0.285 123 L C -0.688 176.217 176.870 0.058 0.000 1.074 123 L CA 0.040 54.999 54.840 0.197 0.000 0.817 123 L CB 1.120 43.412 42.059 0.387 0.000 1.168 123 L HN 0.296 nan 8.230 nan 0.000 0.434 124 V N 5.643 125.543 119.914 -0.024 0.000 2.378 124 V HA 0.642 4.764 4.120 0.003 0.000 0.288 124 V C 0.247 176.093 176.094 -0.413 0.000 1.016 124 V CA -0.573 61.584 62.300 -0.237 0.000 0.840 124 V CB 1.191 32.869 31.823 -0.242 0.000 0.994 124 V HN 0.930 nan 8.190 nan 0.000 0.431 125 A N 4.251 126.724 122.820 -0.577 0.000 2.366 125 A HA 0.605 4.927 4.320 0.003 0.000 0.322 125 A C -0.023 177.248 177.584 -0.521 0.000 1.397 125 A CA -0.289 51.231 52.037 -0.862 0.000 0.984 125 A CB -0.138 18.545 19.000 -0.529 0.000 1.149 125 A HN 0.773 nan 8.150 nan 0.000 0.540 126 N N 1.267 119.696 118.700 -0.452 0.000 2.482 126 N HA 0.373 5.115 4.740 0.003 0.000 0.279 126 N C 0.027 175.430 175.510 -0.177 0.000 1.182 126 N CA -0.154 52.743 53.050 -0.254 0.000 0.969 126 N CB 0.425 38.803 38.487 -0.182 0.000 1.201 126 N HN 0.524 nan 8.380 nan 0.000 0.523 127 K N -0.749 119.575 120.400 -0.127 0.000 3.338 127 K HA -0.124 4.198 4.320 0.003 0.000 0.292 127 K C 0.694 177.240 176.600 -0.091 0.000 1.268 127 K CA 0.744 56.977 56.287 -0.089 0.000 0.853 127 K CB -2.416 30.057 32.500 -0.046 0.000 1.342 127 K HN 0.431 nan 8.250 nan 0.000 0.501 128 V N -1.209 118.637 119.914 -0.114 0.000 3.305 128 V HA -0.169 3.953 4.120 0.003 0.000 0.269 128 V C 1.981 178.017 176.094 -0.097 0.000 1.157 128 V CA 1.849 64.088 62.300 -0.102 0.000 1.157 128 V CB -0.345 31.413 31.823 -0.108 0.000 0.772 128 V HN 0.374 nan 8.190 nan 0.000 0.498 129 D N 1.114 121.452 120.400 -0.103 0.000 2.269 129 D HA -0.128 4.514 4.640 0.003 0.000 0.208 129 D C 1.272 177.528 176.300 -0.073 0.000 0.963 129 D CA 0.586 54.527 54.000 -0.098 0.000 0.864 129 D CB -0.178 40.547 40.800 -0.124 0.000 0.936 129 D HN 0.537 nan 8.370 nan 0.000 0.505 130 L N 1.208 122.396 121.223 -0.059 0.000 2.583 130 L HA 0.158 4.500 4.340 0.003 0.000 0.239 130 L C 1.241 178.078 176.870 -0.054 0.000 1.347 130 L CA -0.551 54.275 54.840 -0.023 0.000 1.246 130 L CB -0.059 42.001 42.059 0.002 0.000 1.496 130 L HN -0.166 nan 8.230 nan 0.000 0.413 131 M N -1.643 117.874 119.600 -0.138 0.000 2.082 131 M HA -0.208 4.274 4.480 0.003 0.000 0.258 131 M C 1.955 178.104 176.300 -0.252 0.000 1.069 131 M CA 1.828 56.977 55.300 -0.251 0.000 1.102 131 M CB -0.854 31.492 32.600 -0.424 0.000 1.336 131 M HN 0.302 nan 8.290 nan 0.000 0.404 132 H N -0.201 118.865 119.070 -0.007 0.000 2.555 132 H HA 0.201 4.759 4.556 0.004 0.000 0.269 132 H C 1.433 176.763 175.328 0.003 0.000 0.988 132 H CA 0.937 56.984 56.048 -0.002 0.000 1.178 132 H CB 0.030 29.792 29.762 -0.000 0.000 1.373 132 H HN 0.416 nan 8.280 nan 0.000 0.588 133 L N 0.278 121.547 121.223 0.076 0.000 2.858 133 L HA 0.184 4.526 4.340 0.003 0.000 0.251 133 L C 0.958 177.845 176.870 0.029 0.000 1.149 133 L CA -0.183 54.691 54.840 0.057 0.000 0.955 133 L CB 0.693 42.788 42.059 0.061 0.000 1.289 133 L HN -0.098 nan 8.230 nan 0.000 0.542 134 R N 1.228 121.730 120.500 0.003 0.000 2.442 134 R HA 0.074 4.416 4.340 0.003 0.000 0.291 134 R C 0.628 176.925 176.300 -0.005 0.000 1.069 134 R CA 0.229 56.323 56.100 -0.009 0.000 1.022 134 R CB 0.634 30.912 30.300 -0.037 0.000 0.976 134 R HN -0.042 nan 8.270 nan 0.000 0.443 135 K N 2.750 123.148 120.400 -0.003 0.000 2.474 135 K HA 0.147 4.469 4.320 0.003 0.000 0.202 135 K C -0.305 176.267 176.600 -0.046 0.000 1.248 135 K CA 0.263 56.545 56.287 -0.008 0.000 0.946 135 K CB 0.963 33.472 32.500 0.015 0.000 1.102 135 K HN 0.338 nan 8.250 nan 0.000 0.541 136 V N 3.709 123.578 119.914 -0.075 0.000 2.370 136 V HA 0.176 4.298 4.120 0.003 0.000 0.283 136 V C 0.504 176.509 176.094 -0.148 0.000 1.023 136 V CA -0.819 61.356 62.300 -0.208 0.000 0.857 136 V CB 1.142 32.735 31.823 -0.383 0.000 0.985 136 V HN 0.302 nan 8.190 nan 0.000 0.443 137 T N 1.992 116.453 114.554 -0.155 0.000 2.828 137 T HA 0.222 4.574 4.350 0.003 0.000 0.290 137 T C 1.187 175.840 174.700 -0.079 0.000 1.019 137 T CA -0.224 61.820 62.100 -0.093 0.000 1.031 137 T CB 1.063 69.885 68.868 -0.077 0.000 1.001 137 T HN 0.645 nan 8.240 nan 0.000 0.531 138 R N 0.391 120.876 120.500 -0.026 0.000 2.081 138 R HA -0.139 4.203 4.340 0.003 0.000 0.235 138 R C 1.461 177.690 176.300 -0.119 0.000 1.131 138 R CA 1.986 58.094 56.100 0.013 0.000 0.960 138 R CB -0.564 29.767 30.300 0.053 0.000 0.856 138 R HN 0.735 nan 8.270 nan 0.000 0.436 139 D N 0.398 120.738 120.400 -0.099 0.000 2.117 139 D HA -0.172 4.470 4.640 0.003 0.000 0.197 139 D C 1.995 178.214 176.300 -0.135 0.000 0.987 139 D CA 1.252 55.184 54.000 -0.115 0.000 0.829 139 D CB -0.192 40.565 40.800 -0.072 0.000 0.961 139 D HN 0.409 nan 8.370 nan 0.000 0.460 140 Q N -0.140 119.583 119.800 -0.128 0.000 2.084 140 Q HA -0.069 4.273 4.340 0.003 0.000 0.202 140 Q C 2.281 178.246 176.000 -0.058 0.000 0.978 140 Q CA 1.407 57.153 55.803 -0.095 0.000 0.844 140 Q CB -0.293 28.318 28.738 -0.213 0.000 0.898 140 Q HN 0.310 nan 8.270 nan 0.000 0.426 141 G N 1.090 109.771 108.800 -0.198 0.000 2.404 141 G HA2 -0.286 3.676 3.960 0.003 0.000 0.215 141 G HA3 -0.286 3.676 3.960 0.003 0.000 0.215 141 G C 1.481 176.075 174.900 -0.511 0.000 1.174 141 G CA 1.004 46.047 45.100 -0.094 0.000 0.780 141 G HN 0.124 nan 8.290 nan 0.000 0.537 142 K N 0.885 120.744 120.400 -0.901 0.000 2.057 142 K HA -0.038 4.284 4.320 0.003 0.000 0.207 142 K C 2.350 178.799 176.600 -0.251 0.000 1.049 142 K CA 1.572 57.448 56.287 -0.685 0.000 0.931 142 K CB -0.399 31.816 32.500 -0.475 0.000 0.714 142 K HN 0.466 nan 8.250 nan 0.000 0.440 143 E N -0.550 119.551 120.200 -0.165 0.000 2.058 143 E HA -0.243 4.109 4.350 0.003 0.000 0.194 143 E C 1.911 178.463 176.600 -0.080 0.000 0.997 143 E CA 1.805 58.150 56.400 -0.091 0.000 0.801 143 E CB -0.211 29.456 29.700 -0.056 0.000 0.746 143 E HN 0.255 nan 8.360 nan 0.000 0.450 144 M N 0.778 120.373 119.600 -0.008 0.000 2.117 144 M HA -0.135 4.347 4.480 0.003 0.000 0.262 144 M C 2.056 178.368 176.300 0.020 0.000 1.065 144 M CA 1.912 57.203 55.300 -0.014 0.000 1.114 144 M CB -0.245 32.425 32.600 0.117 0.000 1.361 144 M HN 0.083 nan 8.290 nan 0.000 0.408 145 A N -1.240 121.644 122.820 0.108 0.000 1.902 145 A HA -0.146 4.176 4.320 0.003 0.000 0.217 145 A C 2.209 179.843 177.584 0.083 0.000 1.181 145 A CA 2.286 54.432 52.037 0.181 0.000 0.623 145 A CB -1.409 17.732 19.000 0.235 0.000 0.818 145 A HN 0.581 nan 8.150 nan 0.000 0.443 146 T N -0.449 114.101 114.554 -0.007 0.000 2.821 146 T HA -0.122 4.230 4.350 0.003 0.000 0.267 146 T C 1.925 176.572 174.700 -0.089 0.000 1.046 146 T CA 1.567 63.648 62.100 -0.030 0.000 1.139 146 T CB -0.183 68.657 68.868 -0.047 0.000 0.871 146 T HN 0.614 nan 8.240 nan 0.000 0.454 147 K N 0.170 120.448 120.400 -0.202 0.000 2.127 147 K HA -0.172 4.149 4.320 0.003 0.000 0.208 147 K C 1.250 177.602 176.600 -0.413 0.000 1.047 147 K CA 1.596 57.657 56.287 -0.377 0.000 0.927 147 K CB -0.171 31.960 32.500 -0.614 0.000 0.716 147 K HN 0.399 nan 8.250 nan 0.000 0.450 148 Y N -0.038 120.198 120.300 -0.107 0.000 2.457 148 Y HA 0.154 4.705 4.550 0.002 0.000 0.263 148 Y C 0.344 176.246 175.900 0.004 0.000 1.164 148 Y CA -0.083 57.939 58.100 -0.129 0.000 1.274 148 Y CB -0.022 38.266 38.460 -0.287 0.000 1.097 148 Y HN 0.190 nan 8.280 nan 0.000 0.523 149 N N 1.023 119.791 118.700 0.114 0.000 2.740 149 N HA -0.203 4.539 4.740 0.003 0.000 0.248 149 N C -0.793 174.794 175.510 0.129 0.000 1.062 149 N CA 0.908 54.018 53.050 0.100 0.000 0.704 149 N CB -1.415 37.125 38.487 0.088 0.000 0.968 149 N HN 0.601 nan 8.380 nan 0.000 0.547 150 I N -4.010 116.653 120.570 0.155 0.000 2.892 150 I HA 0.787 4.959 4.170 0.003 0.000 0.306 150 I C -2.344 173.860 176.117 0.145 0.000 1.078 150 I CA -2.493 58.900 61.300 0.154 0.000 1.032 150 I CB 2.226 40.346 38.000 0.200 0.000 1.229 150 I HN -0.242 nan 8.210 nan 0.000 0.435 151 P HA 0.110 nan 4.420 nan 0.000 0.270 151 P C -1.727 175.686 177.300 0.187 0.000 1.223 151 P CA 0.350 63.520 63.100 0.116 0.000 0.785 151 P CB 0.160 31.891 31.700 0.051 0.000 0.923 152 Y N 2.079 122.400 120.300 0.035 0.000 2.406 152 Y HA 0.720 5.272 4.550 0.002 0.000 0.340 152 Y C -1.273 174.628 175.900 0.001 0.000 0.975 152 Y CA -0.985 57.140 58.100 0.043 0.000 1.056 152 Y CB 1.146 39.645 38.460 0.066 0.000 1.210 152 Y HN 0.289 nan 8.280 nan 0.000 0.448 153 I N 5.045 125.210 120.570 -0.676 0.000 2.752 153 I HA 0.376 4.548 4.170 0.003 0.000 0.295 153 I C -1.531 174.151 176.117 -0.724 0.000 1.219 153 I CA -0.568 60.382 61.300 -0.584 0.000 1.030 153 I CB 2.074 39.893 38.000 -0.301 0.000 1.259 153 I HN 0.708 nan 8.210 nan 0.000 0.423 154 E N 4.584 124.472 120.200 -0.520 0.000 2.191 154 E HA 0.494 4.846 4.350 0.003 0.000 0.278 154 E C -0.991 175.451 176.600 -0.264 0.000 0.972 154 E CA -0.598 55.573 56.400 -0.383 0.000 0.804 154 E CB 1.962 31.515 29.700 -0.245 0.000 1.110 154 E HN 0.624 nan 8.360 nan 0.000 0.394 155 T N -1.089 113.318 114.554 -0.245 0.000 2.901 155 T HA 0.600 4.952 4.350 0.003 0.000 0.293 155 T C -0.516 174.088 174.700 -0.161 0.000 1.084 155 T CA -0.926 61.060 62.100 -0.190 0.000 1.008 155 T CB 1.871 70.623 68.868 -0.193 0.000 1.170 155 T HN 0.248 nan 8.240 nan 0.000 0.509 156 S N -0.607 115.011 115.700 -0.137 0.000 2.619 156 S HA 0.624 5.096 4.470 0.003 0.000 0.280 156 S C 0.767 175.287 174.600 -0.134 0.000 1.150 156 S CA -0.185 57.929 58.200 -0.144 0.000 0.978 156 S CB 1.149 64.251 63.200 -0.163 0.000 1.041 156 S HN 1.213 nan 8.310 nan 0.000 0.485 157 A N 3.935 126.685 122.820 -0.116 0.000 2.123 157 A HA 0.253 4.575 4.320 0.003 0.000 0.214 157 A C 1.008 178.407 177.584 -0.308 0.000 1.152 157 A CA 0.421 52.431 52.037 -0.046 0.000 0.728 157 A CB -0.223 18.874 19.000 0.161 0.000 0.814 157 A HN 0.724 nan 8.150 nan 0.000 0.464 158 K N 1.078 121.032 120.400 -0.744 0.000 2.326 158 K HA 0.112 4.434 4.320 0.003 0.000 0.275 158 K C -0.729 175.555 176.600 -0.526 0.000 1.018 158 K CA -0.293 55.232 56.287 -1.270 0.000 0.962 158 K CB 0.263 32.132 32.500 -1.051 0.000 0.953 158 K HN 0.246 nan 8.250 nan 0.000 0.475 159 D N 3.771 123.956 120.400 -0.357 0.000 2.424 159 D HA 0.083 4.725 4.640 0.003 0.000 0.244 159 D C -2.045 174.176 176.300 -0.132 0.000 1.134 159 D CA -1.036 52.879 54.000 -0.141 0.000 0.881 159 D CB 0.652 41.430 40.800 -0.037 0.000 1.191 159 D HN 0.247 nan 8.370 nan 0.000 0.445 160 P HA 0.258 nan 4.420 nan 0.000 0.281 160 P C -2.659 174.585 177.300 -0.093 0.000 1.252 160 P CA -1.482 61.574 63.100 -0.073 0.000 0.778 160 P CB 0.734 32.403 31.700 -0.051 0.000 0.895 161 P HA 0.100 nan 4.420 nan 0.000 0.269 161 P C -0.766 176.491 177.300 -0.073 0.000 1.209 161 P CA -0.221 62.830 63.100 -0.081 0.000 0.776 161 P CB 0.652 32.330 31.700 -0.037 0.000 0.876 162 L N 3.671 124.842 121.223 -0.087 0.000 2.305 162 L HA 0.414 4.756 4.340 0.003 0.000 0.284 162 L C 0.402 177.218 176.870 -0.091 0.000 1.013 162 L CA 0.013 54.802 54.840 -0.086 0.000 0.819 162 L CB 0.142 42.141 42.059 -0.099 0.000 1.227 162 L HN 0.331 nan 8.230 nan 0.000 0.417 163 N N 2.533 121.183 118.700 -0.082 0.000 2.708 163 N HA -0.201 4.541 4.740 0.003 0.000 0.251 163 N C 0.984 176.430 175.510 -0.107 0.000 1.123 163 N CA 1.116 54.107 53.050 -0.099 0.000 0.739 163 N CB -1.259 37.150 38.487 -0.130 0.000 1.113 163 N HN 0.448 nan 8.380 nan 0.000 0.561 164 V N 0.214 120.093 119.914 -0.059 0.000 2.244 164 V HA -0.187 3.935 4.120 0.003 0.000 0.244 164 V C 1.912 178.009 176.094 0.004 0.000 1.042 164 V CA 2.049 64.348 62.300 -0.002 0.000 1.006 164 V CB -0.223 31.647 31.823 0.079 0.000 0.641 164 V HN 0.219 nan 8.190 nan 0.000 0.446 165 D N -0.044 120.350 120.400 -0.009 0.000 2.117 165 D HA -0.191 4.450 4.640 0.003 0.000 0.197 165 D C 2.125 178.152 176.300 -0.455 0.000 0.987 165 D CA 1.543 55.445 54.000 -0.163 0.000 0.829 165 D CB -0.250 40.475 40.800 -0.125 0.000 0.961 165 D HN 0.438 nan 8.370 nan 0.000 0.460 166 K N 0.286 120.557 120.400 -0.215 0.000 2.063 166 K HA -0.137 4.185 4.320 0.003 0.000 0.208 166 K C 1.909 178.408 176.600 -0.167 0.000 1.048 166 K CA 1.578 57.786 56.287 -0.131 0.000 0.928 166 K CB -0.078 32.377 32.500 -0.075 0.000 0.713 166 K HN -0.027 nan 8.250 nan 0.000 0.442 167 T N 0.443 114.856 114.554 -0.236 0.000 2.708 167 T HA -0.121 4.231 4.350 0.003 0.000 0.266 167 T C 1.500 175.949 174.700 -0.418 0.000 1.037 167 T CA 1.708 63.608 62.100 -0.334 0.000 1.146 167 T CB -0.348 68.264 68.868 -0.426 0.000 0.865 167 T HN 0.190 nan 8.240 nan 0.000 0.435 168 F N 0.792 120.452 119.950 -0.482 0.000 2.146 168 F HA -0.031 4.498 4.527 0.004 0.000 0.298 168 F C 2.439 178.084 175.800 -0.258 0.000 1.096 168 F CA 1.246 58.910 58.000 -0.560 0.000 1.275 168 F CB -0.512 37.687 39.000 -1.336 0.000 1.008 168 F HN 0.374 nan 8.300 nan 0.000 0.480 169 H N -1.030 118.009 119.070 -0.051 0.000 2.353 169 H HA -0.160 4.398 4.556 0.003 0.000 0.300 169 H C 1.598 176.880 175.328 -0.076 0.000 1.090 169 H CA 0.934 56.964 56.048 -0.030 0.000 1.327 169 H CB -0.076 29.682 29.762 -0.006 0.000 1.383 169 H HN 0.122 nan 8.280 nan 0.000 0.508 170 D N 0.621 121.031 120.400 0.016 0.000 2.144 170 D HA -0.119 4.523 4.640 0.003 0.000 0.199 170 D C 2.144 178.396 176.300 -0.081 0.000 0.984 170 D CA 0.418 54.392 54.000 -0.044 0.000 0.834 170 D CB -0.223 40.534 40.800 -0.072 0.000 0.955 170 D HN 0.178 nan 8.370 nan 0.000 0.465 171 L N 0.476 121.632 121.223 -0.112 0.000 2.046 171 L HA -0.135 4.207 4.340 0.003 0.000 0.208 171 L C 2.180 178.959 176.870 -0.151 0.000 1.077 171 L CA 1.288 56.053 54.840 -0.125 0.000 0.747 171 L CB -0.466 41.507 42.059 -0.144 0.000 0.896 171 L HN -0.119 nan 8.230 nan 0.000 0.432 172 V N -0.113 119.719 119.914 -0.136 0.000 2.343 172 V HA -0.290 3.832 4.120 0.003 0.000 0.247 172 V C 2.694 178.642 176.094 -0.243 0.000 1.051 172 V CA 2.041 64.187 62.300 -0.256 0.000 1.036 172 V CB -0.707 31.037 31.823 -0.132 0.000 0.654 172 V HN 0.456 nan 8.190 nan 0.000 0.451 173 R N -0.347 120.074 120.500 -0.131 0.000 2.091 173 R HA -0.146 4.196 4.340 0.003 0.000 0.238 173 R C 2.227 178.459 176.300 -0.114 0.000 1.136 173 R CA 1.567 57.605 56.100 -0.103 0.000 0.959 173 R CB -0.656 29.608 30.300 -0.061 0.000 0.856 173 R HN 0.417 nan 8.270 nan 0.000 0.437 174 V N 1.380 121.223 119.914 -0.119 0.000 2.295 174 V HA -0.233 3.889 4.120 0.003 0.000 0.246 174 V C 2.268 178.267 176.094 -0.160 0.000 1.049 174 V CA 1.736 63.968 62.300 -0.113 0.000 1.024 174 V CB -0.398 31.370 31.823 -0.092 0.000 0.648 174 V HN 0.273 nan 8.190 nan 0.000 0.447 175 I N -0.268 120.163 120.570 -0.232 0.000 2.208 175 I HA -0.280 3.892 4.170 0.003 0.000 0.245 175 I C 2.647 178.633 176.117 -0.218 0.000 1.097 175 I CA 1.653 62.781 61.300 -0.287 0.000 1.363 175 I CB -0.443 37.284 38.000 -0.455 0.000 1.051 175 I HN 0.209 nan 8.210 nan 0.000 0.413 176 R N 0.421 120.792 120.500 -0.215 0.000 2.293 176 R HA -0.136 4.206 4.340 0.003 0.000 0.219 176 R C 2.037 178.302 176.300 -0.059 0.000 1.091 176 R CA 0.645 56.685 56.100 -0.100 0.000 1.004 176 R CB -0.114 30.139 30.300 -0.079 0.000 0.865 176 R HN 0.446 nan 8.270 nan 0.000 0.469 177 Q N 0.188 119.943 119.800 -0.075 0.000 2.378 177 Q HA -0.009 4.333 4.340 0.003 0.000 0.205 177 Q C 0.609 176.583 176.000 -0.043 0.000 0.954 177 Q CA 0.802 56.575 55.803 -0.050 0.000 0.901 177 Q CB 0.189 28.897 28.738 -0.050 0.000 0.981 177 Q HN 0.347 nan 8.270 nan 0.000 0.483 178 Q N 0.000 119.764 119.800 -0.060 0.000 2.315 178 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 178 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 178 Q CB 0.000 28.690 28.738 -0.079 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481