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 3g8w_1_B DATA FIRST_RESID 2 DATA SEQUENCE NNIRLLNQND LDSYIELXKF GHHNYEWDRY YLENVSIDRL KTILSNHTDY DATA SEQUENCE WNIFGAFEDD ELVATCTLKQ XNYVGKCHKA ILENNFVKNN DEIVNRELIN DATA SEQUENCE HIIQYAKEQN IETLXIAIAS NNISAKVFFS SIGFENLAFE KNASKIGNEY DATA SEQUENCE FDENWLIYST TESS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.563 175.510 0.088 0.000 1.280 2 N CA 0.000 53.098 53.050 0.081 0.000 0.885 2 N CB 0.000 38.523 38.487 0.060 0.000 1.341 3 N N 0.827 119.601 118.700 0.124 0.000 3.411 3 N HA 0.468 5.208 4.740 -0.000 0.000 0.312 3 N C -1.923 173.685 175.510 0.162 0.000 1.454 3 N CA -0.352 52.772 53.050 0.123 0.000 0.863 3 N CB 0.587 39.139 38.487 0.108 0.000 1.747 3 N HN 0.208 nan 8.380 nan 0.000 0.474 4 I N 1.041 121.675 120.570 0.106 0.000 2.377 4 I HA 0.554 4.724 4.170 -0.000 0.000 0.293 4 I C 0.198 176.312 176.117 -0.004 0.000 0.987 4 I CA -0.375 60.931 61.300 0.009 0.000 1.185 4 I CB 1.408 39.253 38.000 -0.258 0.000 1.341 4 I HN 0.510 nan 8.210 nan 0.000 0.455 5 R N 4.743 125.295 120.500 0.086 0.000 2.888 5 R HA 0.732 5.072 4.340 -0.000 0.000 0.264 5 R C -1.222 175.097 176.300 0.032 0.000 1.045 5 R CA -1.170 54.976 56.100 0.077 0.000 0.962 5 R CB 1.038 31.370 30.300 0.054 0.000 1.210 5 R HN 0.380 nan 8.270 nan 0.000 0.479 6 L N 2.002 123.174 121.223 -0.085 0.000 2.477 6 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 6 L C -0.648 176.102 176.870 -0.200 0.000 1.157 6 L CA -0.156 54.465 54.840 -0.364 0.000 0.889 6 L CB 0.229 42.055 42.059 -0.389 0.000 1.158 6 L HN 0.517 nan 8.230 nan 0.000 0.473 7 L N 5.308 126.408 121.223 -0.206 0.000 2.473 7 L HA 0.259 4.599 4.340 -0.000 0.000 0.268 7 L C 0.227 176.990 176.870 -0.179 0.000 1.215 7 L CA 0.573 55.344 54.840 -0.115 0.000 0.823 7 L CB 0.517 42.505 42.059 -0.119 0.000 1.099 7 L HN 1.040 nan 8.230 nan 0.000 0.483 8 N N -1.781 116.839 118.700 -0.133 0.000 3.039 8 N HA 0.212 4.952 4.740 -0.000 0.000 0.257 8 N C -0.438 175.001 175.510 -0.119 0.000 1.497 8 N CA -0.605 52.365 53.050 -0.134 0.000 0.861 8 N CB 0.520 38.946 38.487 -0.102 0.000 1.479 8 N HN 0.485 nan 8.380 nan 0.000 0.547 9 Q N -0.822 118.913 119.800 -0.108 0.000 2.576 9 Q HA -0.079 4.261 4.340 -0.000 0.000 0.218 9 Q C 0.001 175.961 176.000 -0.067 0.000 0.983 9 Q CA 1.372 57.119 55.803 -0.093 0.000 0.920 9 Q CB -0.793 27.893 28.738 -0.086 0.000 0.973 9 Q HN 0.582 nan 8.270 nan 0.000 0.528 10 N N 0.523 119.188 118.700 -0.059 0.000 2.461 10 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 10 N C 0.071 175.570 175.510 -0.019 0.000 1.134 10 N CA 0.479 53.504 53.050 -0.041 0.000 0.878 10 N CB 0.481 38.939 38.487 -0.048 0.000 0.972 10 N HN 0.226 nan 8.380 nan 0.000 0.456 11 D N -0.612 119.780 120.400 -0.013 0.000 2.469 11 D HA 0.029 4.669 4.640 -0.000 0.000 0.215 11 D C 1.490 177.817 176.300 0.045 0.000 1.154 11 D CA -0.147 53.879 54.000 0.043 0.000 0.832 11 D CB 0.395 41.250 40.800 0.092 0.000 1.008 11 D HN 0.101 nan 8.370 nan 0.000 0.506 12 L N 1.722 122.944 121.223 -0.001 0.000 2.021 12 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 12 L C 1.298 178.198 176.870 0.051 0.000 1.074 12 L CA 2.080 56.928 54.840 0.013 0.000 0.760 12 L CB -0.384 41.662 42.059 -0.022 0.000 0.889 12 L HN -0.166 nan 8.230 nan 0.000 0.433 13 D N -0.655 119.760 120.400 0.026 0.000 2.120 13 D HA -0.197 4.442 4.640 -0.000 0.000 0.191 13 D C 2.269 178.581 176.300 0.019 0.000 0.994 13 D CA 1.924 55.933 54.000 0.015 0.000 0.838 13 D CB -0.644 40.163 40.800 0.011 0.000 0.976 13 D HN 0.347 nan 8.370 nan 0.000 0.447 14 S N -0.628 115.103 115.700 0.052 0.000 2.402 14 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 14 S C 1.853 176.453 174.600 0.000 0.000 1.030 14 S CA 0.940 59.169 58.200 0.048 0.000 1.003 14 S CB -0.472 62.806 63.200 0.131 0.000 0.813 14 S HN 0.344 nan 8.310 nan 0.000 0.477 15 Y N 1.614 121.859 120.300 -0.091 0.000 2.395 15 Y HA 0.011 4.561 4.550 -0.000 0.000 0.293 15 Y C 1.748 177.529 175.900 -0.197 0.000 1.123 15 Y CA 0.581 58.603 58.100 -0.130 0.000 1.227 15 Y CB -0.051 38.358 38.460 -0.086 0.000 1.012 15 Y HN 0.145 nan 8.280 nan 0.000 0.552 16 I N -0.252 120.237 120.570 -0.134 0.000 2.233 16 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 16 I C 2.311 178.197 176.117 -0.384 0.000 1.093 16 I CA 1.075 62.229 61.300 -0.243 0.000 1.380 16 I CB -1.426 36.496 38.000 -0.130 0.000 1.067 16 I HN 0.197 nan 8.210 nan 0.000 0.413 17 E N 0.993 121.001 120.200 -0.320 0.000 2.070 17 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 17 E C 1.273 177.348 176.600 -0.874 0.000 1.004 17 E CA 0.734 56.876 56.400 -0.431 0.000 0.805 17 E CB -0.380 29.209 29.700 -0.184 0.000 0.744 17 E HN 0.222 nan 8.360 nan 0.000 0.451 21 F N -3.587 116.231 119.950 -0.219 0.000 3.020 21 F HA 0.333 4.860 4.527 -0.000 0.000 0.392 21 F C 1.352 177.136 175.800 -0.028 0.000 1.018 21 F CA 0.053 58.008 58.000 -0.074 0.000 1.045 21 F CB -0.253 38.709 39.000 -0.063 0.000 1.261 21 F HN -0.116 nan 8.300 nan 0.000 0.549 22 G N 0.336 109.123 108.800 -0.022 0.000 2.422 22 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 22 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 22 G C 0.986 175.992 174.900 0.177 0.000 1.146 22 G CA 1.591 46.729 45.100 0.065 0.000 0.769 22 G HN 0.455 nan 8.290 nan 0.000 0.547 23 H N -1.741 117.349 119.070 0.034 0.000 3.233 23 H HA 0.183 4.739 4.556 -0.000 0.000 0.263 23 H C 0.496 175.890 175.328 0.110 0.000 1.168 23 H CA -0.873 55.254 56.048 0.132 0.000 1.159 23 H CB -0.372 29.619 29.762 0.381 0.000 1.593 23 H HN 0.466 nan 8.280 nan 0.000 0.580 24 H N 0.717 119.818 119.070 0.052 0.000 5.111 24 H HA -0.056 4.500 4.556 -0.000 0.000 0.153 24 H C 0.124 175.445 175.328 -0.012 0.000 0.964 24 H CA 0.199 56.253 56.048 0.009 0.000 1.334 24 H CB -0.024 29.749 29.762 0.018 0.000 1.518 24 H HN 0.404 nan 8.280 nan 0.000 0.947 25 N N -0.028 118.622 118.700 -0.084 0.000 2.648 25 N HA 0.039 4.779 4.740 -0.000 0.000 0.234 25 N C -0.573 174.776 175.510 -0.268 0.000 1.034 25 N CA -0.048 52.869 53.050 -0.221 0.000 1.205 25 N CB 0.343 38.688 38.487 -0.238 0.000 1.573 25 N HN 0.179 nan 8.380 nan 0.000 0.615 26 Y N 1.940 122.161 120.300 -0.132 0.000 2.314 26 Y HA 0.039 4.589 4.550 -0.000 0.000 0.334 26 Y C 1.740 177.624 175.900 -0.026 0.000 1.266 26 Y CA -0.036 58.021 58.100 -0.071 0.000 1.391 26 Y CB 0.440 38.862 38.460 -0.065 0.000 1.306 26 Y HN 0.333 nan 8.280 nan 0.000 0.558 27 E N 0.537 120.848 120.200 0.184 0.000 2.204 27 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 27 E C 1.561 178.297 176.600 0.227 0.000 0.990 27 E CA 1.140 57.633 56.400 0.155 0.000 0.821 27 E CB -0.403 29.381 29.700 0.140 0.000 0.750 27 E HN 0.834 nan 8.360 nan 0.000 0.477 28 W N 3.432 124.689 121.300 -0.072 0.000 2.315 28 W HA -0.220 4.440 4.660 -0.000 0.000 0.323 28 W C 1.323 177.917 176.519 0.126 0.000 1.233 28 W CA 2.146 59.459 57.345 -0.054 0.000 1.267 28 W CB -0.788 28.544 29.460 -0.213 0.000 1.160 28 W HN 0.093 nan 8.180 nan 0.000 0.474 29 D N -0.385 120.137 120.400 0.204 0.000 2.182 29 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 29 D C 2.220 178.661 176.300 0.235 0.000 0.986 29 D CA 1.644 55.699 54.000 0.092 0.000 0.847 29 D CB -0.539 40.232 40.800 -0.048 0.000 0.942 29 D HN 0.285 nan 8.370 nan 0.000 0.467 30 R N -0.829 119.828 120.500 0.263 0.000 2.090 30 R HA -0.096 4.244 4.340 -0.000 0.000 0.228 30 R C 2.223 178.703 176.300 0.300 0.000 1.110 30 R CA 0.618 56.895 56.100 0.294 0.000 0.973 30 R CB -0.256 30.175 30.300 0.218 0.000 0.869 30 R HN 0.204 nan 8.270 nan 0.000 0.440 31 Y N -0.145 120.283 120.300 0.213 0.000 2.263 31 Y HA -0.222 4.328 4.550 -0.000 0.000 0.292 31 Y C 1.898 177.922 175.900 0.206 0.000 1.130 31 Y CA 1.038 59.249 58.100 0.185 0.000 1.179 31 Y CB -0.486 38.078 38.460 0.174 0.000 0.998 31 Y HN 0.059 nan 8.280 nan 0.000 0.532 32 Y N 0.307 120.692 120.300 0.141 0.000 2.069 32 Y HA -0.381 4.169 4.550 -0.000 0.000 0.278 32 Y C 2.575 178.440 175.900 -0.058 0.000 1.175 32 Y CA 2.318 60.449 58.100 0.051 0.000 1.134 32 Y CB -0.722 37.845 38.460 0.177 0.000 0.965 32 Y HN 0.289 nan 8.280 nan 0.000 0.498 33 L N 0.067 121.405 121.223 0.191 0.000 1.990 33 L HA -0.302 4.037 4.340 -0.000 0.000 0.213 33 L C 2.380 179.211 176.870 -0.065 0.000 1.072 33 L CA 2.389 57.254 54.840 0.041 0.000 0.755 33 L CB -0.558 41.502 42.059 0.002 0.000 0.889 33 L HN 0.334 nan 8.230 nan 0.000 0.432 34 E N -0.288 119.879 120.200 -0.055 0.000 2.118 34 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 34 E C 0.244 176.745 176.600 -0.166 0.000 0.992 34 E CA 1.054 57.413 56.400 -0.068 0.000 0.804 34 E CB 0.187 29.903 29.700 0.027 0.000 0.741 34 E HN 0.496 nan 8.360 nan 0.000 0.458 35 N N 0.007 118.505 118.700 -0.337 0.000 2.726 35 N HA 0.151 4.891 4.740 -0.000 0.000 0.253 35 N C -1.856 173.408 175.510 -0.410 0.000 1.530 35 N CA -0.047 52.789 53.050 -0.356 0.000 0.772 35 N CB 1.833 40.090 38.487 -0.385 0.000 1.220 35 N HN -0.119 nan 8.380 nan 0.000 0.508 36 V N 1.066 120.772 119.914 -0.346 0.000 2.925 36 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 36 V C -0.371 175.610 176.094 -0.189 0.000 1.104 36 V CA -0.494 61.586 62.300 -0.365 0.000 0.954 36 V CB 2.237 33.647 31.823 -0.688 0.000 1.022 36 V HN 0.490 nan 8.190 nan 0.000 0.427 37 S N 5.151 120.772 115.700 -0.131 0.000 2.562 37 S HA 0.463 4.933 4.470 -0.000 0.000 0.275 37 S C 0.786 175.352 174.600 -0.056 0.000 1.281 37 S CA -0.427 57.727 58.200 -0.076 0.000 1.045 37 S CB 1.219 64.388 63.200 -0.051 0.000 0.962 37 S HN 0.632 nan 8.310 nan 0.000 0.503 38 I N 1.587 122.129 120.570 -0.046 0.000 2.928 38 I HA -0.079 4.091 4.170 -0.000 0.000 0.266 38 I C 1.226 177.316 176.117 -0.046 0.000 1.234 38 I CA 0.769 62.046 61.300 -0.038 0.000 1.483 38 I CB -0.362 37.618 38.000 -0.034 0.000 1.097 38 I HN 0.703 nan 8.210 nan 0.000 0.455 39 D N 0.555 120.930 120.400 -0.042 0.000 2.077 39 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 39 D C 2.137 178.400 176.300 -0.063 0.000 0.989 39 D CA 0.841 54.818 54.000 -0.039 0.000 0.831 39 D CB -0.246 40.543 40.800 -0.019 0.000 0.979 39 D HN -0.037 nan 8.370 nan 0.000 0.449 40 R N -0.018 120.440 120.500 -0.070 0.000 2.139 40 R HA -0.087 4.253 4.340 -0.000 0.000 0.243 40 R C 1.899 178.051 176.300 -0.247 0.000 1.145 40 R CA 0.729 56.747 56.100 -0.136 0.000 0.976 40 R CB -0.727 29.522 30.300 -0.086 0.000 0.866 40 R HN 0.175 nan 8.270 nan 0.000 0.449 41 L N 0.098 121.222 121.223 -0.164 0.000 2.023 41 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 41 L C 2.131 178.871 176.870 -0.216 0.000 1.073 41 L CA 1.815 56.544 54.840 -0.185 0.000 0.745 41 L CB -0.421 41.596 42.059 -0.071 0.000 0.900 41 L HN 0.059 nan 8.230 nan 0.000 0.435 42 K N -1.403 118.913 120.400 -0.141 0.000 2.063 42 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 42 K C 1.898 178.435 176.600 -0.106 0.000 1.048 42 K CA 1.896 58.114 56.287 -0.115 0.000 0.928 42 K CB -0.190 32.266 32.500 -0.075 0.000 0.713 42 K HN 0.365 nan 8.250 nan 0.000 0.442 43 T N 1.408 115.900 114.554 -0.103 0.000 2.580 43 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 43 T C 1.815 176.391 174.700 -0.206 0.000 1.063 43 T CA 1.867 63.931 62.100 -0.060 0.000 1.170 43 T CB -0.332 68.473 68.868 -0.104 0.000 0.863 43 T HN 0.164 nan 8.240 nan 0.000 0.418 44 I N 0.766 121.053 120.570 -0.472 0.000 2.208 44 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 44 I C 2.314 178.200 176.117 -0.386 0.000 1.097 44 I CA 1.257 62.163 61.300 -0.657 0.000 1.363 44 I CB -0.501 36.909 38.000 -0.984 0.000 1.051 44 I HN 0.172 nan 8.210 nan 0.000 0.413 45 L N -0.151 120.881 121.223 -0.318 0.000 2.275 45 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 45 L C 1.605 178.379 176.870 -0.160 0.000 1.119 45 L CA 0.257 54.942 54.840 -0.257 0.000 0.790 45 L CB -0.341 41.571 42.059 -0.246 0.000 0.919 45 L HN 0.157 nan 8.230 nan 0.000 0.443 46 S N 0.279 115.929 115.700 -0.083 0.000 2.593 46 S HA 0.006 4.476 4.470 -0.000 0.000 0.269 46 S C 1.244 175.864 174.600 0.034 0.000 1.334 46 S CA -0.532 57.681 58.200 0.022 0.000 1.015 46 S CB 0.421 63.732 63.200 0.185 0.000 0.912 46 S HN 0.403 nan 8.310 nan 0.000 0.541 47 N N 1.982 120.711 118.700 0.048 0.000 2.412 47 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 47 N C 1.230 176.800 175.510 0.100 0.000 1.101 47 N CA 0.637 53.708 53.050 0.034 0.000 0.881 47 N CB -0.407 38.087 38.487 0.013 0.000 0.969 47 N HN 0.922 nan 8.380 nan 0.000 0.459 48 H N 1.014 120.065 119.070 -0.031 0.000 2.462 48 H HA 0.011 4.567 4.556 -0.000 0.000 0.292 48 H C 0.945 176.276 175.328 0.005 0.000 1.049 48 H CA 1.085 57.135 56.048 0.002 0.000 1.334 48 H CB -0.329 29.438 29.762 0.009 0.000 1.404 48 H HN 0.094 nan 8.280 nan 0.000 0.544 49 T N -0.951 113.395 114.554 -0.347 0.000 4.099 49 T HA -0.001 4.349 4.350 -0.000 0.000 0.223 49 T C 0.737 175.202 174.700 -0.392 0.000 0.968 49 T CA 0.140 61.961 62.100 -0.466 0.000 0.966 49 T CB -0.075 68.553 68.868 -0.400 0.000 1.328 49 T HN 0.365 nan 8.240 nan 0.000 0.783 50 D N 2.139 122.449 120.400 -0.149 0.000 2.244 50 D HA -0.287 4.353 4.640 -0.000 0.000 0.197 50 D C 1.120 177.466 176.300 0.077 0.000 1.006 50 D CA 2.046 56.066 54.000 0.033 0.000 0.888 50 D CB -0.262 40.640 40.800 0.170 0.000 0.912 50 D HN 0.940 nan 8.370 nan 0.000 0.452 51 Y N -4.556 115.802 120.300 0.096 0.000 2.481 51 Y HA 0.346 4.896 4.550 -0.000 0.000 0.247 51 Y C -0.043 175.962 175.900 0.175 0.000 1.151 51 Y CA -1.115 57.052 58.100 0.111 0.000 1.238 51 Y CB -0.406 38.060 38.460 0.009 0.000 1.179 51 Y HN -0.104 nan 8.280 nan 0.000 0.524 52 W N 4.010 124.981 121.300 -0.549 0.000 2.347 52 W HA 0.472 5.132 4.660 -0.000 0.000 0.321 52 W C -1.523 174.868 176.519 -0.213 0.000 0.971 52 W CA -1.557 55.600 57.345 -0.312 0.000 1.508 52 W CB 0.454 29.639 29.460 -0.459 0.000 1.299 52 W HN -0.013 nan 8.180 nan 0.000 0.399 53 N N 4.808 123.609 118.700 0.168 0.000 2.399 53 N HA 0.407 5.147 4.740 -0.000 0.000 0.280 53 N C -0.583 174.876 175.510 -0.085 0.000 1.008 53 N CA -0.431 52.568 53.050 -0.085 0.000 0.894 53 N CB 1.747 40.111 38.487 -0.204 0.000 1.273 53 N HN 0.162 nan 8.380 nan 0.000 0.486 54 I N 2.604 123.035 120.570 -0.231 0.000 2.342 54 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 54 I C -0.291 175.670 176.117 -0.260 0.000 1.010 54 I CA -0.393 60.814 61.300 -0.154 0.000 1.308 54 I CB 0.354 38.187 38.000 -0.280 0.000 1.400 54 I HN 0.246 nan 8.210 nan 0.000 0.488 55 F N 3.467 123.369 119.950 -0.079 0.000 2.425 55 F HA 0.663 5.190 4.527 -0.000 0.000 0.331 55 F C 0.875 176.629 175.800 -0.078 0.000 1.085 55 F CA -0.516 57.426 58.000 -0.096 0.000 1.028 55 F CB 1.866 40.794 39.000 -0.121 0.000 1.177 55 F HN 0.384 nan 8.300 nan 0.000 0.487 56 G N 0.498 109.353 108.800 0.093 0.000 2.542 56 G HA2 0.656 4.616 3.960 -0.000 0.000 0.311 56 G HA3 0.656 4.616 3.960 -0.000 0.000 0.311 56 G C -1.760 173.059 174.900 -0.136 0.000 1.298 56 G CA -0.921 44.127 45.100 -0.086 0.000 0.973 56 G HN 0.849 nan 8.290 nan 0.000 0.487 57 A N 0.997 123.668 122.820 -0.249 0.000 2.290 57 A HA 0.814 5.134 4.320 -0.000 0.000 0.310 57 A C -1.296 176.081 177.584 -0.345 0.000 1.202 57 A CA -0.482 51.455 52.037 -0.168 0.000 0.837 57 A CB 0.509 19.451 19.000 -0.096 0.000 1.139 57 A HN 0.521 nan 8.150 nan 0.000 0.509 58 F N 0.781 120.731 119.950 0.001 0.000 2.493 58 F HA 0.366 4.893 4.527 -0.000 0.000 0.329 58 F C 0.506 176.310 175.800 0.007 0.000 1.126 58 F CA -0.228 57.775 58.000 0.005 0.000 0.937 58 F CB 2.095 41.096 39.000 0.003 0.000 1.146 58 F HN 0.658 nan 8.300 nan 0.000 0.442 59 E N 3.026 123.323 120.200 0.162 0.000 2.081 59 E HA 0.426 4.776 4.350 -0.000 0.000 0.276 59 E C 0.658 177.338 176.600 0.132 0.000 0.950 59 E CA 0.755 57.222 56.400 0.112 0.000 0.776 59 E CB 0.703 30.437 29.700 0.056 0.000 1.094 59 E HN 0.921 nan 8.360 nan 0.000 0.402 60 D N 2.527 122.991 120.400 0.106 0.000 3.750 60 D HA -0.429 4.211 4.640 -0.000 0.000 0.149 60 D C 1.045 177.408 176.300 0.106 0.000 0.867 60 D CA 2.105 56.152 54.000 0.079 0.000 1.010 60 D CB -1.507 39.324 40.800 0.052 0.000 0.462 60 D HN 0.643 nan 8.370 nan 0.000 0.436 61 D N 0.148 120.602 120.400 0.089 0.000 2.317 61 D HA 0.367 5.007 4.640 -0.000 0.000 0.211 61 D C 1.130 177.561 176.300 0.218 0.000 0.966 61 D CA 1.685 55.745 54.000 0.100 0.000 0.876 61 D CB -0.103 40.730 40.800 0.055 0.000 0.927 61 D HN 0.732 nan 8.370 nan 0.000 0.519 62 E N -0.601 119.727 120.200 0.213 0.000 2.229 62 E HA 0.473 4.823 4.350 -0.000 0.000 0.283 62 E C -0.536 176.152 176.600 0.146 0.000 1.030 62 E CA -0.607 55.898 56.400 0.174 0.000 0.836 62 E CB 1.658 31.412 29.700 0.090 0.000 1.068 62 E HN 0.374 nan 8.360 nan 0.000 0.401 63 L N 4.625 125.843 121.223 -0.007 0.000 2.410 63 L HA 0.085 4.425 4.340 -0.000 0.000 0.273 63 L C 0.123 176.841 176.870 -0.252 0.000 1.144 63 L CA 0.592 55.149 54.840 -0.471 0.000 0.863 63 L CB 0.893 42.708 42.059 -0.406 0.000 1.140 63 L HN 0.570 nan 8.230 nan 0.000 0.463 64 V N 4.445 124.186 119.914 -0.288 0.000 3.359 64 V HA 0.538 4.658 4.120 -0.000 0.000 0.245 64 V C 0.580 176.596 176.094 -0.130 0.000 1.247 64 V CA 0.689 62.907 62.300 -0.135 0.000 1.145 64 V CB 0.352 32.122 31.823 -0.089 0.000 0.906 64 V HN 0.893 nan 8.190 nan 0.000 0.464 65 A N -1.170 121.545 122.820 -0.176 0.000 2.532 65 A HA 0.854 5.174 4.320 -0.000 0.000 0.290 65 A C -0.646 176.862 177.584 -0.127 0.000 1.143 65 A CA -0.340 51.616 52.037 -0.135 0.000 0.728 65 A CB 2.202 21.133 19.000 -0.114 0.000 1.317 65 A HN 0.023 nan 8.150 nan 0.000 0.414 66 T N -0.747 113.764 114.554 -0.072 0.000 2.942 66 T HA 0.561 4.911 4.350 -0.000 0.000 0.327 66 T C -1.908 172.785 174.700 -0.012 0.000 1.360 66 T CA -0.043 62.066 62.100 0.016 0.000 1.055 66 T CB 1.248 70.202 68.868 0.144 0.000 1.261 66 T HN 1.678 nan 8.240 nan 0.000 0.485 67 C N 2.433 121.771 119.300 0.064 0.000 3.113 67 C HA 0.687 5.147 4.460 -0.000 0.000 0.376 67 C C -0.457 174.611 174.990 0.131 0.000 1.077 67 C CA -0.281 58.755 59.018 0.030 0.000 1.253 67 C CB 1.060 28.821 27.740 0.035 0.000 1.637 67 C HN 0.947 nan 8.230 nan 0.000 0.535 68 T N 4.778 119.388 114.554 0.093 0.000 2.845 68 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 68 T C -0.625 174.211 174.700 0.228 0.000 0.980 68 T CA -0.153 62.051 62.100 0.173 0.000 1.071 68 T CB 1.068 70.042 68.868 0.177 0.000 0.941 68 T HN 0.530 nan 8.240 nan 0.000 0.487 69 L N 4.277 125.688 121.223 0.313 0.000 2.280 69 L HA 0.495 4.835 4.340 -0.000 0.000 0.287 69 L C -0.189 176.873 176.870 0.319 0.000 1.023 69 L CA -0.303 54.725 54.840 0.314 0.000 0.819 69 L CB 0.799 43.098 42.059 0.400 0.000 1.212 69 L HN 0.315 nan 8.230 nan 0.000 0.420 70 K N 5.404 125.952 120.400 0.247 0.000 2.404 70 K HA 0.301 4.621 4.320 -0.000 0.000 0.257 70 K C -0.555 176.121 176.600 0.127 0.000 1.026 70 K CA -0.323 56.046 56.287 0.137 0.000 0.951 70 K CB 1.010 33.499 32.500 -0.019 0.000 1.203 70 K HN 0.825 nan 8.250 nan 0.000 0.446 74 Y N -0.253 119.950 120.300 -0.161 0.000 2.544 74 Y HA 0.368 4.918 4.550 -0.000 0.000 0.342 74 Y C 0.315 176.178 175.900 -0.063 0.000 1.062 74 Y CA -0.915 57.120 58.100 -0.107 0.000 1.023 74 Y CB 1.743 40.147 38.460 -0.093 0.000 1.308 74 Y HN 0.083 nan 8.280 nan 0.000 0.457 75 V N 2.637 122.623 119.914 0.119 0.000 2.539 75 V HA 0.199 4.319 4.120 -0.000 0.000 0.300 75 V C 1.123 177.259 176.094 0.069 0.000 1.019 75 V CA 1.748 64.085 62.300 0.062 0.000 1.160 75 V CB -0.091 31.757 31.823 0.042 0.000 0.901 75 V HN 1.162 nan 8.190 nan 0.000 0.481 76 G N 4.386 113.224 108.800 0.062 0.000 2.155 76 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 76 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 76 G C 0.572 175.570 174.900 0.163 0.000 0.983 76 G CA 0.578 45.724 45.100 0.077 0.000 0.676 76 G HN 0.734 nan 8.290 nan 0.000 0.528 77 K N -1.170 119.329 120.400 0.164 0.000 2.483 77 K HA 0.266 4.586 4.320 -0.000 0.000 0.206 77 K C 1.727 178.374 176.600 0.077 0.000 1.086 77 K CA 0.274 56.652 56.287 0.152 0.000 1.052 77 K CB 0.265 32.834 32.500 0.114 0.000 0.904 77 K HN 0.296 nan 8.250 nan 0.000 0.557 78 C N 2.097 121.475 119.300 0.130 0.000 2.449 78 C HA -0.044 4.416 4.460 -0.000 0.000 0.283 78 C C 2.210 177.252 174.990 0.087 0.000 1.453 78 C CA 0.558 59.617 59.018 0.068 0.000 1.779 78 C CB -1.227 26.546 27.740 0.054 0.000 1.779 78 C HN 0.544 nan 8.230 nan 0.000 0.546 79 H N 0.105 119.187 119.070 0.020 0.000 2.556 79 H HA 0.205 4.761 4.556 -0.000 0.000 0.268 79 H C 0.267 175.618 175.328 0.038 0.000 0.996 79 H CA 0.531 56.592 56.048 0.021 0.000 1.157 79 H CB -0.148 29.619 29.762 0.009 0.000 1.355 79 H HN 0.392 nan 8.280 nan 0.000 0.597 80 K N 0.272 120.452 120.400 -0.367 0.000 2.340 80 K HA 0.776 5.096 4.320 -0.000 0.000 0.244 80 K C -1.053 175.516 176.600 -0.051 0.000 0.973 80 K CA -0.594 55.540 56.287 -0.255 0.000 0.828 80 K CB 2.717 35.003 32.500 -0.357 0.000 1.226 80 K HN 0.252 nan 8.250 nan 0.000 0.437 81 A N 1.417 124.254 122.820 0.029 0.000 2.604 81 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 81 A C -1.727 175.944 177.584 0.145 0.000 1.067 81 A CA -0.701 51.396 52.037 0.100 0.000 0.683 81 A CB 0.967 20.050 19.000 0.139 0.000 1.281 81 A HN 0.447 nan 8.150 nan 0.000 0.407 82 I N 1.237 121.903 120.570 0.160 0.000 2.441 82 I HA 0.423 4.592 4.170 -0.000 0.000 0.295 82 I C -0.414 175.795 176.117 0.152 0.000 0.994 82 I CA -0.572 60.835 61.300 0.179 0.000 1.144 82 I CB 1.294 39.407 38.000 0.188 0.000 1.314 82 I HN 0.561 nan 8.210 nan 0.000 0.445 83 L N 4.843 126.130 121.223 0.107 0.000 2.289 83 L HA 0.643 4.982 4.340 -0.000 0.000 0.285 83 L C 0.497 177.341 176.870 -0.044 0.000 1.049 83 L CA -0.052 54.814 54.840 0.044 0.000 0.804 83 L CB 1.353 43.410 42.059 -0.003 0.000 1.195 83 L HN 0.862 nan 8.230 nan 0.000 0.428 84 E N 1.846 122.032 120.200 -0.024 0.000 2.429 84 E HA 0.393 4.743 4.350 -0.000 0.000 0.276 84 E C -0.387 176.090 176.600 -0.205 0.000 0.953 84 E CA -0.902 55.446 56.400 -0.086 0.000 0.787 84 E CB 1.094 30.825 29.700 0.051 0.000 1.307 84 E HN 0.635 nan 8.360 nan 0.000 0.458 85 N N 0.928 119.386 118.700 -0.402 0.000 2.688 85 N HA -0.179 4.560 4.740 -0.000 0.000 0.258 85 N C -0.522 174.341 175.510 -1.078 0.000 1.016 85 N CA 1.087 53.620 53.050 -0.863 0.000 0.747 85 N CB -1.169 36.939 38.487 -0.631 0.000 0.895 85 N HN 0.768 nan 8.380 nan 0.000 0.543 86 N N 0.627 118.818 118.700 -0.848 0.000 2.421 86 N HA 0.088 4.828 4.740 -0.000 0.000 0.260 86 N C -0.890 173.987 175.510 -1.055 0.000 1.173 86 N CA -0.198 52.462 53.050 -0.651 0.000 0.960 86 N CB 0.126 38.480 38.487 -0.222 0.000 1.273 86 N HN 0.052 nan 8.380 nan 0.000 0.497 87 F N 2.702 122.332 119.950 -0.533 0.000 2.415 87 F HA 0.362 4.889 4.527 -0.000 0.000 0.348 87 F C 0.248 175.830 175.800 -0.364 0.000 1.119 87 F CA -0.811 56.842 58.000 -0.578 0.000 1.069 87 F CB 1.232 39.939 39.000 -0.488 0.000 1.124 87 F HN -0.045 nan 8.300 nan 0.000 0.472 88 V N 2.503 122.344 119.914 -0.121 0.000 2.735 88 V HA 0.426 4.546 4.120 -0.000 0.000 0.310 88 V C -0.326 175.757 176.094 -0.018 0.000 1.061 88 V CA -1.447 60.794 62.300 -0.099 0.000 0.913 88 V CB 1.944 33.669 31.823 -0.163 0.000 1.005 88 V HN 0.638 nan 8.190 nan 0.000 0.428 89 K N 3.067 123.465 120.400 -0.004 0.000 2.201 89 K HA 0.310 4.629 4.320 -0.000 0.000 0.278 89 K C 0.681 177.291 176.600 0.017 0.000 1.027 89 K CA -0.087 56.242 56.287 0.070 0.000 0.909 89 K CB 0.301 32.859 32.500 0.097 0.000 1.062 89 K HN 0.840 nan 8.250 nan 0.000 0.465 90 N N 2.273 120.986 118.700 0.022 0.000 2.929 90 N HA -0.300 4.440 4.740 -0.000 0.000 0.234 90 N C -0.609 174.883 175.510 -0.029 0.000 0.908 90 N CA 1.346 54.385 53.050 -0.019 0.000 0.993 90 N CB -0.931 37.533 38.487 -0.039 0.000 1.075 90 N HN 0.940 nan 8.380 nan 0.000 0.603 91 N N 0.766 119.445 118.700 -0.035 0.000 2.814 91 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 91 N C -1.258 174.197 175.510 -0.093 0.000 1.089 91 N CA 1.060 54.067 53.050 -0.072 0.000 0.682 91 N CB -0.991 37.464 38.487 -0.053 0.000 0.970 91 N HN 0.467 nan 8.380 nan 0.000 0.554 92 D N 0.749 121.096 120.400 -0.088 0.000 2.374 92 D HA 0.096 4.736 4.640 -0.000 0.000 0.240 92 D C 0.998 177.225 176.300 -0.121 0.000 1.229 92 D CA 0.110 54.061 54.000 -0.081 0.000 0.895 92 D CB 0.437 41.204 40.800 -0.056 0.000 1.046 92 D HN 0.415 nan 8.370 nan 0.000 0.498 93 E N 2.499 122.625 120.200 -0.123 0.000 2.216 93 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 93 E C 1.774 178.366 176.600 -0.014 0.000 0.988 93 E CA 0.309 56.621 56.400 -0.148 0.000 0.834 93 E CB 0.320 29.962 29.700 -0.096 0.000 0.772 93 E HN 0.534 nan 8.360 nan 0.000 0.479 94 I N 0.190 120.759 120.570 -0.001 0.000 2.208 94 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 94 I C 2.162 178.294 176.117 0.024 0.000 1.097 94 I CA 0.949 62.264 61.300 0.025 0.000 1.363 94 I CB -0.169 37.840 38.000 0.014 0.000 1.051 94 I HN -0.013 nan 8.210 nan 0.000 0.413 95 V N 0.239 120.149 119.914 -0.007 0.000 2.323 95 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 95 V C 2.203 178.289 176.094 -0.013 0.000 1.041 95 V CA 2.026 64.319 62.300 -0.012 0.000 1.025 95 V CB -0.863 30.939 31.823 -0.034 0.000 0.656 95 V HN 0.434 nan 8.190 nan 0.000 0.451 96 N N 0.482 119.149 118.700 -0.056 0.000 2.084 96 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 96 N C 2.000 177.598 175.510 0.146 0.000 1.030 96 N CA 1.672 54.685 53.050 -0.062 0.000 0.849 96 N CB -0.311 37.972 38.487 -0.340 0.000 1.012 96 N HN 0.349 nan 8.380 nan 0.000 0.423 97 R N 0.612 121.279 120.500 0.278 0.000 2.103 97 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 97 R C 1.983 178.340 176.300 0.095 0.000 1.142 97 R CA 1.710 57.957 56.100 0.245 0.000 0.960 97 R CB -0.238 30.167 30.300 0.175 0.000 0.858 97 R HN 0.394 nan 8.270 nan 0.000 0.439 98 E N 0.202 120.447 120.200 0.074 0.000 2.106 98 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 98 E C 2.049 178.690 176.600 0.068 0.000 0.984 98 E CA 0.768 57.204 56.400 0.060 0.000 0.806 98 E CB -0.012 29.719 29.700 0.053 0.000 0.750 98 E HN 0.359 nan 8.360 nan 0.000 0.458 99 L N 0.865 122.118 121.223 0.050 0.000 1.994 99 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 99 L C 2.224 179.114 176.870 0.034 0.000 1.071 99 L CA 1.128 55.984 54.840 0.028 0.000 0.745 99 L CB -0.334 41.723 42.059 -0.003 0.000 0.892 99 L HN 0.265 nan 8.230 nan 0.000 0.431 100 I N 0.257 120.864 120.570 0.062 0.000 2.208 100 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 100 I C 2.318 178.443 176.117 0.013 0.000 1.097 100 I CA 1.349 62.686 61.300 0.062 0.000 1.363 100 I CB -1.659 36.398 38.000 0.094 0.000 1.051 100 I HN 0.400 nan 8.210 nan 0.000 0.413 101 N N -0.556 118.149 118.700 0.009 0.000 2.104 101 N HA -0.264 4.475 4.740 -0.000 0.000 0.190 101 N C 2.056 177.572 175.510 0.011 0.000 1.024 101 N CA 1.066 54.114 53.050 -0.004 0.000 0.853 101 N CB -0.226 38.265 38.487 0.008 0.000 1.008 101 N HN 0.460 nan 8.380 nan 0.000 0.424 102 H N 1.632 120.665 119.070 -0.062 0.000 2.319 102 H HA -0.054 4.501 4.556 -0.000 0.000 0.299 102 H C 2.096 177.318 175.328 -0.177 0.000 1.092 102 H CA 1.266 57.266 56.048 -0.079 0.000 1.302 102 H CB -0.120 29.599 29.762 -0.072 0.000 1.373 102 H HN 0.229 nan 8.280 nan 0.000 0.497 103 I N 0.406 120.918 120.570 -0.097 0.000 2.361 103 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 103 I C 2.599 178.677 176.117 -0.064 0.000 1.133 103 I CA 0.795 61.920 61.300 -0.292 0.000 1.413 103 I CB -0.211 37.603 38.000 -0.311 0.000 1.073 103 I HN 0.211 nan 8.210 nan 0.000 0.424 104 I N 0.242 120.788 120.570 -0.040 0.000 2.252 104 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 104 I C 2.660 178.784 176.117 0.011 0.000 1.102 104 I CA 1.216 62.505 61.300 -0.019 0.000 1.385 104 I CB -0.305 37.638 38.000 -0.096 0.000 1.064 104 I HN 0.238 nan 8.210 nan 0.000 0.414 105 Q N 0.404 120.189 119.800 -0.025 0.000 2.124 105 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 105 Q C 2.051 178.049 176.000 -0.004 0.000 0.977 105 Q CA 1.867 57.649 55.803 -0.035 0.000 0.850 105 Q CB -0.579 28.099 28.738 -0.099 0.000 0.901 105 Q HN 0.587 nan 8.270 nan 0.000 0.429 106 Y N -0.211 120.024 120.300 -0.108 0.000 2.181 106 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 106 Y C 1.941 177.870 175.900 0.050 0.000 1.146 106 Y CA 1.763 59.861 58.100 -0.004 0.000 1.164 106 Y CB -0.551 37.942 38.460 0.055 0.000 0.982 106 Y HN 0.164 nan 8.280 nan 0.000 0.515 107 A N 1.022 123.901 122.820 0.099 0.000 1.859 107 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 107 A C 2.234 179.795 177.584 -0.038 0.000 1.198 107 A CA 2.332 54.399 52.037 0.050 0.000 0.629 107 A CB -0.780 18.291 19.000 0.118 0.000 0.830 107 A HN 0.527 nan 8.150 nan 0.000 0.446 108 K N -0.388 120.008 120.400 -0.008 0.000 2.059 108 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 108 K C 1.796 178.360 176.600 -0.060 0.000 1.050 108 K CA 1.991 58.269 56.287 -0.014 0.000 0.927 108 K CB -0.319 32.182 32.500 0.002 0.000 0.714 108 K HN 0.679 nan 8.250 nan 0.000 0.447 109 E N 0.310 120.443 120.200 -0.113 0.000 2.418 109 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 109 E C 1.353 177.841 176.600 -0.187 0.000 1.026 109 E CA 0.423 56.743 56.400 -0.134 0.000 0.862 109 E CB 0.238 29.862 29.700 -0.127 0.000 0.799 109 E HN 0.235 nan 8.360 nan 0.000 0.518 110 Q N 0.156 119.809 119.800 -0.245 0.000 2.247 110 Q HA 0.098 4.438 4.340 -0.000 0.000 0.204 110 Q C -0.128 175.829 176.000 -0.071 0.000 0.872 110 Q CA -0.053 55.637 55.803 -0.188 0.000 0.951 110 Q CB 0.495 29.079 28.738 -0.256 0.000 1.099 110 Q HN 0.223 nan 8.270 nan 0.000 0.501 111 N N 0.318 118.988 118.700 -0.050 0.000 2.753 111 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 111 N C -0.358 175.169 175.510 0.027 0.000 1.097 111 N CA 0.558 53.604 53.050 -0.006 0.000 0.786 111 N CB -1.802 36.686 38.487 0.002 0.000 1.137 111 N HN 0.372 nan 8.380 nan 0.000 0.566 112 I N 1.368 121.952 120.570 0.024 0.000 2.581 112 I HA -0.064 4.105 4.170 -0.000 0.000 0.285 112 I C 1.749 177.903 176.117 0.063 0.000 1.129 112 I CA 0.472 61.804 61.300 0.054 0.000 1.397 112 I CB 0.472 38.511 38.000 0.065 0.000 1.399 112 I HN 0.058 nan 8.210 nan 0.000 0.537 113 E N 2.797 123.049 120.200 0.087 0.000 2.170 113 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 113 E C 0.490 177.125 176.600 0.057 0.000 0.981 113 E CA 0.763 57.213 56.400 0.084 0.000 0.830 113 E CB 0.395 30.185 29.700 0.149 0.000 0.775 113 E HN 0.774 nan 8.360 nan 0.000 0.470 114 T N -1.945 112.637 114.554 0.046 0.000 2.912 114 T HA 0.588 4.938 4.350 -0.000 0.000 0.299 114 T C -0.547 174.191 174.700 0.064 0.000 1.052 114 T CA -0.957 61.164 62.100 0.035 0.000 0.996 114 T CB 1.212 70.092 68.868 0.020 0.000 1.070 114 T HN -0.083 nan 8.240 nan 0.000 0.465 118 A N 8.060 130.472 122.820 -0.680 0.000 2.260 118 A HA 0.849 5.169 4.320 -0.000 0.000 0.314 118 A C -0.933 176.398 177.584 -0.423 0.000 1.257 118 A CA -0.319 51.154 52.037 -0.941 0.000 0.871 118 A CB 0.401 18.517 19.000 -1.473 0.000 1.166 118 A HN 0.553 nan 8.150 nan 0.000 0.522 119 I N 2.055 122.458 120.570 -0.279 0.000 2.474 119 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 119 I C 0.771 176.884 176.117 -0.007 0.000 1.005 119 I CA -0.651 60.591 61.300 -0.095 0.000 1.113 119 I CB 2.065 40.014 38.000 -0.086 0.000 1.289 119 I HN 0.714 nan 8.210 nan 0.000 0.436 120 A N 3.979 126.855 122.820 0.095 0.000 2.545 120 A HA 0.092 4.412 4.320 -0.000 0.000 0.253 120 A C 1.338 178.951 177.584 0.047 0.000 1.074 120 A CA 0.123 52.194 52.037 0.057 0.000 0.760 120 A CB 0.101 19.133 19.000 0.054 0.000 1.005 120 A HN 0.861 nan 8.150 nan 0.000 0.506 121 S N 1.467 117.234 115.700 0.112 0.000 2.444 121 S HA -0.198 4.272 4.470 -0.000 0.000 0.244 121 S C 1.396 176.052 174.600 0.095 0.000 1.025 121 S CA 1.958 60.248 58.200 0.150 0.000 0.995 121 S CB -0.376 62.982 63.200 0.264 0.000 0.781 121 S HN 1.009 nan 8.310 nan 0.000 0.496 122 N N 0.037 118.774 118.700 0.061 0.000 2.282 122 N HA 0.090 4.830 4.740 -0.000 0.000 0.240 122 N C -0.533 174.959 175.510 -0.029 0.000 1.182 122 N CA -0.246 52.836 53.050 0.053 0.000 0.874 122 N CB -0.497 38.056 38.487 0.110 0.000 1.126 122 N HN -0.003 nan 8.380 nan 0.000 0.516 123 N N 2.118 120.747 118.700 -0.117 0.000 3.322 123 N HA 0.053 4.793 4.740 -0.000 0.000 0.290 123 N C 1.164 176.697 175.510 0.038 0.000 1.297 123 N CA -0.431 52.528 53.050 -0.151 0.000 1.167 123 N CB 0.043 38.358 38.487 -0.287 0.000 1.434 123 N HN 0.273 nan 8.380 nan 0.000 0.526 124 I N -0.101 120.523 120.570 0.090 0.000 2.208 124 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 124 I C 1.847 178.033 176.117 0.114 0.000 1.097 124 I CA 1.439 62.797 61.300 0.098 0.000 1.363 124 I CB -1.969 36.085 38.000 0.089 0.000 1.051 124 I HN 0.322 nan 8.210 nan 0.000 0.413 125 S N 2.551 118.328 115.700 0.129 0.000 2.372 125 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 125 S C 2.246 176.930 174.600 0.140 0.000 1.044 125 S CA 1.786 60.057 58.200 0.117 0.000 1.050 125 S CB -1.331 61.929 63.200 0.100 0.000 0.901 125 S HN 0.740 nan 8.310 nan 0.000 0.447 126 A N 2.015 124.932 122.820 0.162 0.000 1.898 126 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 126 A C 2.298 180.083 177.584 0.335 0.000 1.181 126 A CA 1.412 53.607 52.037 0.263 0.000 0.620 126 A CB -0.566 18.583 19.000 0.248 0.000 0.819 126 A HN 0.524 nan 8.150 nan 0.000 0.442 127 K N -0.307 120.215 120.400 0.204 0.000 2.026 127 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 127 K C 1.978 178.677 176.600 0.165 0.000 1.048 127 K CA 1.587 57.977 56.287 0.172 0.000 0.929 127 K CB -0.433 32.135 32.500 0.114 0.000 0.713 127 K HN 0.337 nan 8.250 nan 0.000 0.439 128 V N 1.179 121.178 119.914 0.142 0.000 2.295 128 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 128 V C 2.056 178.213 176.094 0.106 0.000 1.049 128 V CA 1.817 64.185 62.300 0.113 0.000 1.024 128 V CB -0.578 31.306 31.823 0.101 0.000 0.648 128 V HN 0.219 nan 8.190 nan 0.000 0.447 129 F N 0.696 120.612 119.950 -0.056 0.000 2.046 129 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 129 F C 2.067 177.722 175.800 -0.242 0.000 1.123 129 F CA 1.899 59.776 58.000 -0.205 0.000 1.199 129 F CB -0.575 38.201 39.000 -0.373 0.000 0.972 129 F HN 0.132 nan 8.300 nan 0.000 0.474 130 F N -0.365 119.510 119.950 -0.125 0.000 2.293 130 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 130 F C 2.884 178.616 175.800 -0.114 0.000 1.086 130 F CA 1.285 59.082 58.000 -0.339 0.000 1.375 130 F CB -1.109 37.583 39.000 -0.513 0.000 1.045 130 F HN 0.089 nan 8.300 nan 0.000 0.516 131 S N -0.436 115.341 115.700 0.128 0.000 2.387 131 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 131 S C 2.338 176.993 174.600 0.091 0.000 1.026 131 S CA 1.407 59.704 58.200 0.162 0.000 0.972 131 S CB -0.620 62.657 63.200 0.129 0.000 0.814 131 S HN 0.393 nan 8.310 nan 0.000 0.477 132 S N 0.441 116.124 115.700 -0.028 0.000 2.481 132 S HA 0.111 4.581 4.470 -0.000 0.000 0.231 132 S C 1.701 176.248 174.600 -0.090 0.000 0.996 132 S CA 0.674 58.836 58.200 -0.064 0.000 0.942 132 S CB -0.620 62.512 63.200 -0.114 0.000 0.768 132 S HN 0.608 nan 8.310 nan 0.000 0.520 133 I N 0.855 121.352 120.570 -0.121 0.000 2.716 133 I HA 0.211 4.381 4.170 -0.000 0.000 0.259 133 I C 1.968 178.185 176.117 0.167 0.000 1.172 133 I CA 0.982 62.249 61.300 -0.055 0.000 1.478 133 I CB 0.022 37.925 38.000 -0.162 0.000 1.104 133 I HN 0.611 nan 8.210 nan 0.000 0.439 134 G N -0.349 108.629 108.800 0.296 0.000 2.321 134 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.174 134 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.174 134 G C 0.127 175.254 174.900 0.377 0.000 1.008 134 G CA -0.765 44.528 45.100 0.323 0.000 0.739 134 G HN 0.093 nan 8.290 nan 0.000 0.502 135 F N 1.466 121.578 119.950 0.270 0.000 2.450 135 F HA 0.585 5.112 4.527 -0.000 0.000 0.339 135 F C 1.064 176.958 175.800 0.157 0.000 1.146 135 F CA 0.377 58.525 58.000 0.246 0.000 1.267 135 F CB 0.705 39.836 39.000 0.218 0.000 1.178 135 F HN 0.038 nan 8.300 nan 0.000 0.585 136 E N 0.669 121.050 120.200 0.301 0.000 2.416 136 E HA 0.216 4.566 4.350 -0.000 0.000 0.273 136 E C -1.192 175.526 176.600 0.196 0.000 0.935 136 E CA -1.227 55.287 56.400 0.191 0.000 0.784 136 E CB 1.452 31.216 29.700 0.107 0.000 1.301 136 E HN 0.463 nan 8.360 nan 0.000 0.454 137 N N 1.641 120.434 118.700 0.156 0.000 2.483 137 N HA 0.007 4.747 4.740 -0.000 0.000 0.264 137 N C 0.129 175.731 175.510 0.153 0.000 1.197 137 N CA 0.252 53.399 53.050 0.161 0.000 0.927 137 N CB 1.311 39.872 38.487 0.124 0.000 1.065 137 N HN 0.355 nan 8.380 nan 0.000 0.461 138 L N 2.772 124.111 121.223 0.193 0.000 2.453 138 L HA 0.468 4.808 4.340 -0.000 0.000 0.190 138 L C 0.149 177.107 176.870 0.146 0.000 1.093 138 L CA 0.849 55.782 54.840 0.155 0.000 0.834 138 L CB -0.042 42.122 42.059 0.175 0.000 1.090 138 L HN 0.599 nan 8.230 nan 0.000 0.489 139 A N -1.466 121.489 122.820 0.224 0.000 2.609 139 A HA 0.582 4.902 4.320 -0.000 0.000 0.291 139 A C -1.969 175.846 177.584 0.385 0.000 1.096 139 A CA -0.343 51.826 52.037 0.221 0.000 0.684 139 A CB 0.857 19.902 19.000 0.075 0.000 1.282 139 A HN 0.079 nan 8.150 nan 0.000 0.412 140 F N 0.674 120.718 119.950 0.157 0.000 2.507 140 F HA 0.637 5.164 4.527 -0.000 0.000 0.328 140 F C -0.386 175.506 175.800 0.155 0.000 1.136 140 F CA -0.463 57.635 58.000 0.163 0.000 0.930 140 F CB 1.710 40.771 39.000 0.101 0.000 1.166 140 F HN 0.616 nan 8.300 nan 0.000 0.436 141 E N 6.590 126.545 120.200 -0.410 0.000 2.207 141 E HA 0.213 4.563 4.350 -0.000 0.000 0.250 141 E C -0.807 175.478 176.600 -0.526 0.000 0.890 141 E CA -0.680 55.522 56.400 -0.331 0.000 0.749 141 E CB 0.894 30.649 29.700 0.092 0.000 1.193 141 E HN 0.598 nan 8.360 nan 0.000 0.423 142 K N 2.746 122.787 120.400 -0.599 0.000 2.489 142 K HA -0.029 4.291 4.320 -0.000 0.000 0.278 142 K C 0.089 176.584 176.600 -0.175 0.000 1.000 142 K CA 0.458 56.529 56.287 -0.360 0.000 1.012 142 K CB 0.037 32.387 32.500 -0.250 0.000 0.903 142 K HN 0.643 nan 8.250 nan 0.000 0.485 143 N N 0.747 119.387 118.700 -0.101 0.000 2.710 143 N HA -0.304 4.436 4.740 -0.000 0.000 0.249 143 N C 0.672 176.222 175.510 0.067 0.000 1.059 143 N CA 0.353 53.415 53.050 0.020 0.000 0.720 143 N CB -0.859 37.575 38.487 -0.088 0.000 0.983 143 N HN 0.748 nan 8.380 nan 0.000 0.544 144 A N -0.861 121.973 122.820 0.023 0.000 1.948 144 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 144 A C 1.097 178.703 177.584 0.036 0.000 1.177 144 A CA 1.510 53.575 52.037 0.047 0.000 0.636 144 A CB 0.202 19.223 19.000 0.034 0.000 0.815 144 A HN 0.353 nan 8.150 nan 0.000 0.449 145 S N -1.388 114.327 115.700 0.025 0.000 2.538 145 S HA 0.542 5.012 4.470 -0.000 0.000 0.288 145 S C -0.623 174.011 174.600 0.057 0.000 1.108 145 S CA -0.692 57.489 58.200 -0.032 0.000 0.971 145 S CB 1.831 64.860 63.200 -0.285 0.000 1.041 145 S HN 0.431 nan 8.310 nan 0.000 0.483 146 K N 2.416 122.793 120.400 -0.038 0.000 2.345 146 K HA 0.669 4.989 4.320 -0.000 0.000 0.255 146 K C -1.674 174.839 176.600 -0.145 0.000 0.934 146 K CA -0.597 55.557 56.287 -0.222 0.000 0.801 146 K CB 0.936 33.202 32.500 -0.391 0.000 1.137 146 K HN 0.509 nan 8.250 nan 0.000 0.424 147 I N 3.332 123.809 120.570 -0.155 0.000 2.498 147 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 147 I C 0.743 176.664 176.117 -0.327 0.000 1.032 147 I CA 0.313 61.445 61.300 -0.279 0.000 1.073 147 I CB 1.915 39.813 38.000 -0.170 0.000 1.251 147 I HN 0.988 nan 8.210 nan 0.000 0.426 148 G N 5.547 114.116 108.800 -0.385 0.000 2.660 148 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.321 148 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.321 148 G C 0.154 174.924 174.900 -0.217 0.000 1.246 148 G CA 0.927 45.886 45.100 -0.234 0.000 1.000 148 G HN 0.973 nan 8.290 nan 0.000 0.550 149 N N 0.647 119.229 118.700 -0.196 0.000 2.699 149 N HA 0.483 5.223 4.740 -0.000 0.000 0.317 149 N C -0.525 174.819 175.510 -0.278 0.000 1.661 149 N CA 0.029 52.933 53.050 -0.243 0.000 0.979 149 N CB 1.415 39.828 38.487 -0.124 0.000 1.329 149 N HN 0.585 nan 8.380 nan 0.000 0.497 150 E N 0.851 120.824 120.200 -0.377 0.000 2.256 150 E HA 0.268 4.618 4.350 -0.000 0.000 0.268 150 E C -1.227 175.003 176.600 -0.617 0.000 0.877 150 E CA -0.547 55.634 56.400 -0.365 0.000 0.757 150 E CB 1.532 31.084 29.700 -0.247 0.000 1.183 150 E HN 0.280 nan 8.360 nan 0.000 0.418 151 Y N 1.912 121.866 120.300 -0.576 0.000 2.453 151 Y HA 0.513 5.063 4.550 -0.000 0.000 0.326 151 Y C -0.145 175.159 175.900 -0.992 0.000 1.186 151 Y CA -0.612 57.158 58.100 -0.551 0.000 1.200 151 Y CB 1.209 39.502 38.460 -0.278 0.000 1.247 151 Y HN 0.328 nan 8.280 nan 0.000 0.482 152 F N 0.573 120.548 119.950 0.041 0.000 2.574 152 F HA 0.302 4.829 4.527 -0.000 0.000 0.313 152 F C -0.668 175.102 175.800 -0.050 0.000 1.130 152 F CA -1.368 56.609 58.000 -0.039 0.000 0.936 152 F CB 1.279 40.185 39.000 -0.157 0.000 1.219 152 F HN 0.370 nan 8.300 nan 0.000 0.445 153 D N 2.085 122.563 120.400 0.131 0.000 2.339 153 D HA 0.328 4.968 4.640 -0.000 0.000 0.245 153 D C -0.440 175.903 176.300 0.072 0.000 1.115 153 D CA -0.006 54.024 54.000 0.050 0.000 0.917 153 D CB 1.143 42.016 40.800 0.121 0.000 1.192 153 D HN 0.577 nan 8.370 nan 0.000 0.428 154 E N 0.308 120.516 120.200 0.013 0.000 2.317 154 E HA 0.330 4.680 4.350 -0.000 0.000 0.270 154 E C -0.977 175.710 176.600 0.146 0.000 0.885 154 E CA -0.765 55.647 56.400 0.020 0.000 0.760 154 E CB 1.799 31.412 29.700 -0.145 0.000 1.227 154 E HN 0.230 nan 8.360 nan 0.000 0.434 155 N N 1.251 120.035 118.700 0.139 0.000 2.419 155 N HA 0.288 5.028 4.740 -0.000 0.000 0.277 155 N C -1.541 174.030 175.510 0.101 0.000 1.006 155 N CA -0.478 52.716 53.050 0.240 0.000 0.923 155 N CB 0.834 39.448 38.487 0.213 0.000 1.140 155 N HN 0.229 nan 8.380 nan 0.000 0.488 156 W N 3.466 124.844 121.300 0.130 0.000 2.335 156 W HA 0.402 5.062 4.660 -0.000 0.000 0.307 156 W C -0.787 175.804 176.519 0.120 0.000 1.117 156 W CA -0.505 56.900 57.345 0.100 0.000 1.228 156 W CB 0.545 30.055 29.460 0.084 0.000 1.240 156 W HN 0.185 nan 8.180 nan 0.000 0.468 157 L N 5.072 126.488 121.223 0.322 0.000 2.334 157 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 157 L C -0.349 176.796 176.870 0.457 0.000 1.020 157 L CA -1.172 53.878 54.840 0.351 0.000 0.812 157 L CB 1.422 43.665 42.059 0.307 0.000 1.264 157 L HN 0.361 nan 8.230 nan 0.000 0.439 158 I N 0.870 121.677 120.570 0.396 0.000 2.582 158 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 158 I C -1.897 174.239 176.117 0.031 0.000 1.066 158 I CA -0.696 60.752 61.300 0.247 0.000 1.053 158 I CB 1.984 40.072 38.000 0.146 0.000 1.241 158 I HN 0.614 nan 8.210 nan 0.000 0.421 159 Y N 6.141 126.187 120.300 -0.423 0.000 2.425 159 Y HA 0.557 5.107 4.550 -0.000 0.000 0.344 159 Y C -0.725 174.991 175.900 -0.306 0.000 0.969 159 Y CA -0.486 57.234 58.100 -0.633 0.000 1.052 159 Y CB 1.844 39.402 38.460 -1.504 0.000 1.215 159 Y HN 0.539 nan 8.280 nan 0.000 0.451 160 S N 2.871 118.184 115.700 -0.645 0.000 2.462 160 S HA 0.269 4.739 4.470 -0.000 0.000 0.294 160 S C 0.352 174.650 174.600 -0.504 0.000 1.144 160 S CA -0.024 57.934 58.200 -0.404 0.000 1.088 160 S CB 0.700 63.734 63.200 -0.278 0.000 1.009 160 S HN 0.843 nan 8.310 nan 0.000 0.484 161 T N 0.777 115.244 114.554 -0.146 0.000 3.244 161 T HA 0.268 4.618 4.350 -0.000 0.000 0.254 161 T C 0.469 175.142 174.700 -0.045 0.000 1.024 161 T CA -0.180 61.908 62.100 -0.020 0.000 0.920 161 T CB -0.908 68.026 68.868 0.110 0.000 1.042 161 T HN 0.708 nan 8.240 nan 0.000 0.572 162 T N -1.467 113.031 114.554 -0.095 0.000 2.856 162 T HA 0.435 4.785 4.350 -0.000 0.000 0.283 162 T C 0.375 175.027 174.700 -0.080 0.000 1.008 162 T CA -0.901 61.160 62.100 -0.063 0.000 0.997 162 T CB 2.226 71.066 68.868 -0.046 0.000 0.992 162 T HN 0.205 nan 8.240 nan 0.000 0.454 163 E N 1.888 122.055 120.200 -0.054 0.000 2.445 163 E HA -0.055 4.295 4.350 -0.000 0.000 0.204 163 E C 1.152 177.721 176.600 -0.053 0.000 1.194 163 E CA -0.053 56.316 56.400 -0.051 0.000 0.950 163 E CB -0.408 29.273 29.700 -0.032 0.000 0.976 163 E HN 0.643 nan 8.360 nan 0.000 0.519 164 S N 0.540 116.203 115.700 -0.063 0.000 2.418 164 S HA -0.366 4.104 4.470 -0.000 0.000 0.377 164 S C 0.844 175.417 174.600 -0.046 0.000 1.036 164 S CA 1.389 59.556 58.200 -0.055 0.000 2.111 164 S CB -0.713 62.447 63.200 -0.067 0.000 1.602 164 S HN 0.766 nan 8.310 nan 0.000 0.453 165 S N 0.000 115.670 115.700 -0.051 0.000 2.498 165 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 165 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 165 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517