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 3jum_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTSENRAQVA ARQHNRKIVE QYMHTRGEAR LKRHLLFTED GVGGLWTTDS DATA SEQUENCE GQPIAIRGRE KLGEHAVWSL QCFPDWVWTD IQIFETQDPN WFWVECRGEG DATA SEQUENCE AIVFPGYPRG QYRNHFLHSF RFENGLIKEQ REFMNPCEQF RSLGIEVPEV DATA SEQUENCE RRDGLPS 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.510 175.510 -0.001 0.000 1.280 9 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 9 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 10 T N -1.869 112.685 114.554 -0.000 0.000 2.876 10 T HA 0.412 4.762 4.350 -0.000 0.000 0.289 10 T C 1.489 176.189 174.700 -0.000 0.000 1.014 10 T CA 0.116 62.216 62.100 -0.000 0.000 0.986 10 T CB 1.398 70.267 68.868 0.000 0.000 1.021 10 T HN 0.136 nan 8.240 nan 0.000 0.458 11 S N 1.961 117.661 115.700 -0.000 0.000 2.392 11 S HA -0.247 4.222 4.470 -0.000 0.000 0.232 11 S C 1.493 176.093 174.600 -0.000 0.000 1.041 11 S CA 1.656 59.856 58.200 -0.001 0.000 1.026 11 S CB -0.796 62.403 63.200 -0.001 0.000 0.845 11 S HN 0.810 nan 8.310 nan 0.000 0.465 12 E N 2.566 122.767 120.200 0.001 0.000 2.049 12 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 12 E C 2.082 178.684 176.600 0.003 0.000 1.007 12 E CA 1.726 58.128 56.400 0.002 0.000 0.809 12 E CB -0.662 29.040 29.700 0.004 0.000 0.749 12 E HN 0.604 nan 8.360 nan 0.000 0.450 13 N N 0.244 118.945 118.700 0.002 0.000 2.142 13 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 13 N C 1.781 177.291 175.510 0.001 0.000 1.023 13 N CA 0.892 53.943 53.050 0.002 0.000 0.852 13 N CB -0.284 38.204 38.487 0.001 0.000 0.998 13 N HN 0.065 nan 8.380 nan 0.000 0.424 14 R N 0.727 121.227 120.500 0.000 0.000 2.105 14 R HA -0.005 4.335 4.340 -0.000 0.000 0.239 14 R C 2.135 178.434 176.300 -0.002 0.000 1.135 14 R CA 1.380 57.480 56.100 -0.001 0.000 0.967 14 R CB -0.254 30.045 30.300 -0.002 0.000 0.861 14 R HN 0.227 nan 8.270 nan 0.000 0.442 15 A N 0.506 123.324 122.820 -0.002 0.000 1.873 15 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 15 A C 1.970 179.553 177.584 -0.002 0.000 1.186 15 A CA 1.097 53.130 52.037 -0.005 0.000 0.616 15 A CB -0.313 18.684 19.000 -0.005 0.000 0.823 15 A HN 0.274 nan 8.150 nan 0.000 0.442 16 Q N -0.328 119.474 119.800 0.003 0.000 2.084 16 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 16 Q C 2.273 178.279 176.000 0.010 0.000 0.978 16 Q CA 1.633 57.441 55.803 0.008 0.000 0.844 16 Q CB -0.503 28.240 28.738 0.008 0.000 0.898 16 Q HN 0.490 nan 8.270 nan 0.000 0.426 17 V N 1.327 121.245 119.914 0.008 0.000 2.343 17 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 17 V C 2.401 178.504 176.094 0.016 0.000 1.051 17 V CA 1.888 64.195 62.300 0.011 0.000 1.036 17 V CB -1.013 30.814 31.823 0.006 0.000 0.654 17 V HN 0.360 nan 8.190 nan 0.000 0.451 18 A N -0.076 122.749 122.820 0.009 0.000 1.877 18 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 18 A C 2.447 180.043 177.584 0.021 0.000 1.186 18 A CA 2.111 54.154 52.037 0.011 0.000 0.620 18 A CB -0.881 18.116 19.000 -0.004 0.000 0.822 18 A HN 0.569 nan 8.150 nan 0.000 0.443 19 A N -0.262 122.562 122.820 0.007 0.000 1.883 19 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 19 A C 2.280 179.883 177.584 0.033 0.000 1.186 19 A CA 1.941 53.980 52.037 0.004 0.000 0.624 19 A CB -0.537 18.463 19.000 -0.000 0.000 0.822 19 A HN 0.573 nan 8.150 nan 0.000 0.444 20 R N -0.468 120.065 120.500 0.054 0.000 2.081 20 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 20 R C 2.336 178.708 176.300 0.120 0.000 1.131 20 R CA 1.759 57.936 56.100 0.129 0.000 0.960 20 R CB -0.316 30.032 30.300 0.080 0.000 0.856 20 R HN 0.709 nan 8.270 nan 0.000 0.436 21 Q N -1.127 118.707 119.800 0.056 0.000 2.084 21 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 21 Q C 2.002 177.980 176.000 -0.038 0.000 0.978 21 Q CA 1.921 57.734 55.803 0.017 0.000 0.844 21 Q CB -0.258 28.489 28.738 0.016 0.000 0.898 21 Q HN 0.583 nan 8.270 nan 0.000 0.426 22 H N 1.013 120.014 119.070 -0.115 0.000 2.321 22 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 22 H C 1.702 176.856 175.328 -0.290 0.000 1.087 22 H CA 1.846 57.800 56.048 -0.156 0.000 1.319 22 H CB 0.154 29.843 29.762 -0.121 0.000 1.379 22 H HN 0.150 nan 8.280 nan 0.000 0.501 23 N N 0.421 118.902 118.700 -0.364 0.000 2.188 23 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 23 N C 2.014 176.884 175.510 -1.067 0.000 1.018 23 N CA 1.132 53.579 53.050 -1.004 0.000 0.858 23 N CB -0.416 37.311 38.487 -1.268 0.000 0.989 23 N HN 0.420 nan 8.380 nan 0.000 0.426 24 R N 1.145 121.203 120.500 -0.738 0.000 2.105 24 R HA -0.064 4.276 4.340 -0.000 0.000 0.239 24 R C 1.552 177.592 176.300 -0.432 0.000 1.135 24 R CA 1.158 56.887 56.100 -0.618 0.000 0.967 24 R CB 0.156 30.373 30.300 -0.139 0.000 0.861 24 R HN -0.021 nan 8.270 nan 0.000 0.442 25 K N 0.519 120.702 120.400 -0.361 0.000 2.057 25 K HA -0.104 4.215 4.320 -0.000 0.000 0.207 25 K C 2.005 178.427 176.600 -0.296 0.000 1.049 25 K CA 0.951 57.069 56.287 -0.283 0.000 0.931 25 K CB -0.222 32.123 32.500 -0.258 0.000 0.714 25 K HN 0.247 nan 8.250 nan 0.000 0.440 26 I N 0.811 121.153 120.570 -0.380 0.000 2.252 26 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 26 I C 2.375 178.340 176.117 -0.253 0.000 1.102 26 I CA 0.852 62.006 61.300 -0.243 0.000 1.385 26 I CB -1.184 36.749 38.000 -0.110 0.000 1.064 26 I HN -0.178 nan 8.210 nan 0.000 0.414 27 V N 1.040 120.694 119.914 -0.434 0.000 2.332 27 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 27 V C 2.459 178.338 176.094 -0.357 0.000 1.055 27 V CA 1.745 63.655 62.300 -0.651 0.000 1.038 27 V CB -0.757 30.575 31.823 -0.819 0.000 0.651 27 V HN 0.418 nan 8.190 nan 0.000 0.450 28 E N -0.276 119.792 120.200 -0.221 0.000 2.058 28 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 28 E C 2.364 179.006 176.600 0.071 0.000 0.997 28 E CA 1.525 57.911 56.400 -0.024 0.000 0.801 28 E CB -0.205 29.472 29.700 -0.039 0.000 0.746 28 E HN 0.665 nan 8.360 nan 0.000 0.450 29 Q N -0.262 119.529 119.800 -0.014 0.000 2.061 29 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 29 Q C 2.005 178.049 176.000 0.073 0.000 0.984 29 Q CA 1.711 57.529 55.803 0.026 0.000 0.846 29 Q CB -0.271 28.452 28.738 -0.026 0.000 0.902 29 Q HN 0.404 nan 8.270 nan 0.000 0.421 30 Y N 0.354 120.593 120.300 -0.102 0.000 2.145 30 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 30 Y C 2.061 177.950 175.900 -0.018 0.000 1.145 30 Y CA 1.181 59.248 58.100 -0.054 0.000 1.148 30 Y CB 0.121 38.479 38.460 -0.169 0.000 0.981 30 Y HN 0.086 nan 8.280 nan 0.000 0.507 31 M N -0.704 118.972 119.600 0.126 0.000 2.374 31 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 31 M C 1.116 177.384 176.300 -0.054 0.000 1.067 31 M CA 1.535 56.809 55.300 -0.043 0.000 1.103 31 M CB -1.038 31.436 32.600 -0.211 0.000 1.402 31 M HN 0.407 nan 8.290 nan 0.000 0.444 32 H N -0.769 118.368 119.070 0.113 0.000 2.549 32 H HA 0.216 4.772 4.556 -0.000 0.000 0.279 32 H C -0.026 175.350 175.328 0.079 0.000 1.018 32 H CA 0.087 56.195 56.048 0.100 0.000 1.175 32 H CB 0.275 30.062 29.762 0.040 0.000 1.485 32 H HN 0.145 nan 8.280 nan 0.000 0.543 33 T N 2.655 117.290 114.554 0.136 0.000 2.779 33 T HA 0.291 4.641 4.350 -0.000 0.000 0.296 33 T C 0.711 175.462 174.700 0.086 0.000 0.938 33 T CA 0.033 62.176 62.100 0.073 0.000 1.119 33 T CB 0.941 69.800 68.868 -0.014 0.000 0.891 33 T HN 0.264 nan 8.240 nan 0.000 0.526 34 R N 1.418 121.960 120.500 0.069 0.000 2.867 34 R HA 0.713 5.053 4.340 -0.000 0.000 0.268 34 R C 0.806 177.134 176.300 0.046 0.000 1.014 34 R CA -0.643 55.490 56.100 0.054 0.000 0.946 34 R CB 1.757 32.082 30.300 0.042 0.000 1.208 34 R HN 0.843 nan 8.270 nan 0.000 0.477 35 G N 1.073 109.899 108.800 0.043 0.000 2.575 35 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 35 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 35 G C 0.515 175.439 174.900 0.040 0.000 1.264 35 G CA 0.222 45.344 45.100 0.037 0.000 0.935 35 G HN 0.621 nan 8.290 nan 0.000 0.568 36 E N 0.203 120.424 120.200 0.035 0.000 2.267 36 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 36 E C 2.851 179.478 176.600 0.046 0.000 0.998 36 E CA 1.626 58.049 56.400 0.038 0.000 0.830 36 E CB -0.671 29.047 29.700 0.031 0.000 0.751 36 E HN 0.978 nan 8.360 nan 0.000 0.491 37 A N 1.227 124.072 122.820 0.042 0.000 2.070 37 A HA -0.179 4.140 4.320 -0.000 0.000 0.220 37 A C 2.096 179.712 177.584 0.053 0.000 1.159 37 A CA 1.039 53.102 52.037 0.043 0.000 0.656 37 A CB -0.431 18.591 19.000 0.036 0.000 0.800 37 A HN 0.116 nan 8.150 nan 0.000 0.453 38 R N -0.601 119.934 120.500 0.058 0.000 2.189 38 R HA 0.019 4.358 4.340 -0.000 0.000 0.223 38 R C 1.537 177.903 176.300 0.110 0.000 1.092 38 R CA 1.002 57.143 56.100 0.069 0.000 0.989 38 R CB -0.409 29.931 30.300 0.066 0.000 0.876 38 R HN 0.532 nan 8.270 nan 0.000 0.457 39 L N 0.386 121.672 121.223 0.105 0.000 2.362 39 L HA -0.131 4.208 4.340 -0.000 0.000 0.219 39 L C 1.511 178.534 176.870 0.254 0.000 1.134 39 L CA 1.253 56.175 54.840 0.138 0.000 0.807 39 L CB -0.083 42.033 42.059 0.094 0.000 0.927 39 L HN 0.083 nan 8.230 nan 0.000 0.447 40 K N -0.744 119.767 120.400 0.186 0.000 2.387 40 K HA 0.097 4.417 4.320 -0.000 0.000 0.203 40 K C 1.687 178.290 176.600 0.005 0.000 1.030 40 K CA -0.218 56.129 56.287 0.100 0.000 1.099 40 K CB 0.482 33.000 32.500 0.030 0.000 0.863 40 K HN 0.081 nan 8.250 nan 0.000 0.529 41 R N 1.399 121.977 120.500 0.131 0.000 2.152 41 R HA -0.138 4.201 4.340 -0.000 0.000 0.232 41 R C 2.186 178.641 176.300 0.259 0.000 1.117 41 R CA 1.471 57.647 56.100 0.126 0.000 0.981 41 R CB -0.109 30.231 30.300 0.066 0.000 0.870 41 R HN 0.405 nan 8.270 nan 0.000 0.451 42 H N -0.169 119.017 119.070 0.192 0.000 2.489 42 H HA -0.104 4.451 4.556 -0.000 0.000 0.293 42 H C 1.731 177.223 175.328 0.273 0.000 1.066 42 H CA 0.930 57.085 56.048 0.180 0.000 1.305 42 H CB -0.503 29.272 29.762 0.022 0.000 1.386 42 H HN 0.282 nan 8.280 nan 0.000 0.551 43 L N 0.750 121.760 121.223 -0.354 0.000 2.456 43 L HA -0.064 4.276 4.340 -0.000 0.000 0.224 43 L C 2.242 179.140 176.870 0.047 0.000 1.148 43 L CA 0.364 55.096 54.840 -0.179 0.000 0.825 43 L CB -0.235 41.682 42.059 -0.236 0.000 0.937 43 L HN 0.207 nan 8.230 nan 0.000 0.450 44 L N -1.507 119.808 121.223 0.154 0.000 2.552 44 L HA 0.036 4.376 4.340 -0.000 0.000 0.227 44 L C 0.373 177.251 176.870 0.012 0.000 1.146 44 L CA 0.204 55.099 54.840 0.092 0.000 0.858 44 L CB -0.210 41.889 42.059 0.066 0.000 0.969 44 L HN 0.050 nan 8.230 nan 0.000 0.451 45 F N -0.294 119.677 119.950 0.035 0.000 2.440 45 F HA 0.260 4.787 4.527 -0.000 0.000 0.328 45 F C 1.304 177.114 175.800 0.017 0.000 1.070 45 F CA -1.018 56.990 58.000 0.013 0.000 1.011 45 F CB 1.251 40.276 39.000 0.041 0.000 1.226 45 F HN -0.160 nan 8.300 nan 0.000 0.491 46 T N -1.825 112.838 114.554 0.182 0.000 2.795 46 T HA 0.028 4.378 4.350 -0.000 0.000 0.314 46 T C 0.981 175.762 174.700 0.134 0.000 1.069 46 T CA -0.447 61.725 62.100 0.120 0.000 1.071 46 T CB 0.862 69.773 68.868 0.071 0.000 0.988 46 T HN 0.694 nan 8.240 nan 0.000 0.543 47 E N 0.818 121.072 120.200 0.090 0.000 2.118 47 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 47 E C 1.382 178.018 176.600 0.060 0.000 0.992 47 E CA 1.724 58.170 56.400 0.076 0.000 0.804 47 E CB -0.282 29.451 29.700 0.054 0.000 0.741 47 E HN 0.866 nan 8.360 nan 0.000 0.458 48 D N -1.199 119.233 120.400 0.054 0.000 2.388 48 D HA 0.116 4.756 4.640 -0.000 0.000 0.221 48 D C 0.641 176.969 176.300 0.048 0.000 1.133 48 D CA 0.071 54.093 54.000 0.037 0.000 0.831 48 D CB -0.523 40.292 40.800 0.025 0.000 0.962 48 D HN 0.117 nan 8.370 nan 0.000 0.502 49 G N -0.008 108.849 108.800 0.096 0.000 2.491 49 G HA2 0.395 4.355 3.960 -0.000 0.000 0.238 49 G HA3 0.395 4.355 3.960 -0.000 0.000 0.238 49 G C -0.306 174.652 174.900 0.097 0.000 1.277 49 G CA -0.277 44.925 45.100 0.170 0.000 0.851 49 G HN 0.120 nan 8.290 nan 0.000 0.573 50 V N 1.108 121.091 119.914 0.115 0.000 2.604 50 V HA 0.848 4.968 4.120 -0.000 0.000 0.305 50 V C 0.744 176.889 176.094 0.085 0.000 1.043 50 V CA 0.010 62.337 62.300 0.045 0.000 0.888 50 V CB 1.588 33.454 31.823 0.072 0.000 0.995 50 V HN 1.124 nan 8.190 nan 0.000 0.429 51 G N 1.213 110.008 108.800 -0.008 0.000 2.730 51 G HA2 0.923 4.883 3.960 -0.000 0.000 0.289 51 G HA3 0.923 4.883 3.960 -0.000 0.000 0.289 51 G C -0.318 174.651 174.900 0.115 0.000 1.341 51 G CA -0.220 44.914 45.100 0.056 0.000 0.932 51 G HN 1.403 nan 8.290 nan 0.000 0.481 52 G N -1.684 107.226 108.800 0.184 0.000 2.339 52 G HA2 0.470 4.430 3.960 -0.000 0.000 0.275 52 G HA3 0.470 4.430 3.960 -0.000 0.000 0.275 52 G C -1.994 173.091 174.900 0.309 0.000 1.323 52 G CA -0.273 44.929 45.100 0.170 0.000 0.927 52 G HN 1.472 nan 8.290 nan 0.000 0.486 53 L N 0.795 122.124 121.223 0.176 0.000 2.265 53 L HA 0.679 5.019 4.340 -0.000 0.000 0.289 53 L C 0.381 177.273 176.870 0.036 0.000 1.033 53 L CA -0.718 54.202 54.840 0.133 0.000 0.814 53 L CB 0.744 42.862 42.059 0.100 0.000 1.203 53 L HN 0.694 nan 8.230 nan 0.000 0.423 54 W N 3.211 124.304 121.300 -0.345 0.000 3.211 54 W HA 0.130 4.790 4.660 -0.000 0.000 0.292 54 W C 0.062 176.459 176.519 -0.203 0.000 1.268 54 W CA 0.241 57.361 57.345 -0.375 0.000 1.702 54 W CB 0.531 29.504 29.460 -0.812 0.000 1.092 54 W HN 0.583 nan 8.180 nan 0.000 0.643 55 T N -0.783 113.782 114.554 0.017 0.000 2.977 55 T HA 0.392 4.742 4.350 -0.000 0.000 0.346 55 T C -0.125 174.593 174.700 0.030 0.000 1.140 55 T CA -0.336 61.804 62.100 0.067 0.000 1.040 55 T CB 1.405 70.349 68.868 0.125 0.000 1.046 55 T HN -0.091 nan 8.240 nan 0.000 0.494 56 T N -0.728 113.834 114.554 0.013 0.000 2.916 56 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 56 T C 0.740 175.477 174.700 0.060 0.000 1.064 56 T CA -0.486 61.629 62.100 0.024 0.000 1.011 56 T CB 1.782 70.643 68.868 -0.012 0.000 1.152 56 T HN 0.411 nan 8.240 nan 0.000 0.510 57 D N 0.738 121.211 120.400 0.121 0.000 2.219 57 D HA -0.141 4.499 4.640 -0.000 0.000 0.205 57 D C 1.961 178.328 176.300 0.112 0.000 0.970 57 D CA 1.288 55.407 54.000 0.198 0.000 0.851 57 D CB -0.222 40.794 40.800 0.360 0.000 0.943 57 D HN 0.537 nan 8.370 nan 0.000 0.488 58 S N -1.207 114.530 115.700 0.062 0.000 2.489 58 S HA 0.200 4.670 4.470 -0.000 0.000 0.228 58 S C 2.098 176.706 174.600 0.013 0.000 0.995 58 S CA 0.425 58.641 58.200 0.027 0.000 0.934 58 S CB -0.468 62.731 63.200 -0.002 0.000 0.771 58 S HN 0.685 nan 8.310 nan 0.000 0.522 59 G N 0.113 108.921 108.800 0.013 0.000 2.199 59 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 59 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 59 G C -0.115 174.762 174.900 -0.038 0.000 0.982 59 G CA 0.243 45.346 45.100 0.005 0.000 0.632 59 G HN 0.555 nan 8.290 nan 0.000 0.529 60 Q N 0.509 120.261 119.800 -0.079 0.000 2.309 60 Q HA 0.513 4.852 4.340 -0.000 0.000 0.264 60 Q C -2.519 173.323 176.000 -0.263 0.000 1.008 60 Q CA -1.985 53.728 55.803 -0.150 0.000 0.853 60 Q CB 1.855 30.515 28.738 -0.130 0.000 1.314 60 Q HN 0.189 nan 8.270 nan 0.000 0.448 61 P HA 0.112 nan 4.420 nan 0.000 0.267 61 P C -0.375 176.593 177.300 -0.553 0.000 1.200 61 P CA 0.143 62.780 63.100 -0.770 0.000 0.772 61 P CB 0.462 31.150 31.700 -1.687 0.000 0.855 62 I N 1.600 121.896 120.570 -0.457 0.000 2.282 62 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 62 I C 0.478 176.386 176.117 -0.349 0.000 1.090 62 I CA -0.401 60.705 61.300 -0.324 0.000 1.231 62 I CB 0.347 38.225 38.000 -0.203 0.000 1.434 62 I HN 0.273 nan 8.210 nan 0.000 0.487 63 A N 7.819 130.431 122.820 -0.347 0.000 2.290 63 A HA 0.782 5.102 4.320 -0.000 0.000 0.310 63 A C -0.360 177.131 177.584 -0.156 0.000 1.202 63 A CA -0.443 51.464 52.037 -0.217 0.000 0.837 63 A CB 0.448 19.341 19.000 -0.178 0.000 1.139 63 A HN 0.683 nan 8.150 nan 0.000 0.509 64 I N 2.686 123.173 120.570 -0.140 0.000 2.354 64 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 64 I C 0.368 176.405 176.117 -0.133 0.000 1.007 64 I CA -0.120 61.066 61.300 -0.190 0.000 1.167 64 I CB 1.187 38.979 38.000 -0.347 0.000 1.320 64 I HN 0.572 nan 8.210 nan 0.000 0.458 65 R N 5.059 125.499 120.500 -0.100 0.000 2.246 65 R HA 0.655 4.995 4.340 -0.000 0.000 0.332 65 R C -0.170 176.092 176.300 -0.063 0.000 0.974 65 R CA -0.419 55.643 56.100 -0.063 0.000 0.837 65 R CB 1.573 31.847 30.300 -0.043 0.000 1.145 65 R HN 0.941 nan 8.270 nan 0.000 0.467 66 G N 1.986 110.749 108.800 -0.061 0.000 2.770 66 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.686 66 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.686 66 G C 0.246 175.110 174.900 -0.060 0.000 1.180 66 G CA -0.436 44.641 45.100 -0.038 0.000 0.767 66 G HN 0.672 nan 8.290 nan 0.000 0.646 67 R N 0.579 121.079 120.500 -0.001 0.000 2.096 67 R HA -0.171 4.169 4.340 -0.000 0.000 0.240 67 R C 2.287 178.609 176.300 0.036 0.000 1.139 67 R CA 2.509 58.640 56.100 0.051 0.000 0.952 67 R CB -0.260 30.125 30.300 0.142 0.000 0.854 67 R HN 0.746 nan 8.270 nan 0.000 0.436 68 E N 0.146 120.353 120.200 0.012 0.000 2.051 68 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 68 E C 1.779 178.322 176.600 -0.096 0.000 0.991 68 E CA 1.368 57.746 56.400 -0.037 0.000 0.799 68 E CB 0.175 29.866 29.700 -0.015 0.000 0.748 68 E HN 0.139 nan 8.360 nan 0.000 0.449 69 K N 0.288 120.642 120.400 -0.078 0.000 2.097 69 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 69 K C 2.265 178.812 176.600 -0.088 0.000 1.049 69 K CA 0.844 57.083 56.287 -0.080 0.000 0.933 69 K CB -0.361 32.092 32.500 -0.079 0.000 0.717 69 K HN 0.293 nan 8.250 nan 0.000 0.442 70 L N 0.046 121.187 121.223 -0.136 0.000 2.083 70 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 70 L C 2.456 179.265 176.870 -0.101 0.000 1.083 70 L CA 1.430 56.186 54.840 -0.140 0.000 0.752 70 L CB -0.730 41.143 42.059 -0.310 0.000 0.899 70 L HN 0.270 nan 8.230 nan 0.000 0.433 71 G N -0.705 107.887 108.800 -0.346 0.000 2.422 71 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 71 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 71 G C 1.420 176.169 174.900 -0.251 0.000 1.140 71 G CA 0.424 45.130 45.100 -0.656 0.000 0.775 71 G HN 0.400 nan 8.290 nan 0.000 0.545 72 E N -0.529 119.583 120.200 -0.146 0.000 2.106 72 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 72 E C 2.087 178.701 176.600 0.024 0.000 0.984 72 E CA 0.868 57.236 56.400 -0.053 0.000 0.806 72 E CB -0.169 29.503 29.700 -0.046 0.000 0.750 72 E HN 0.661 nan 8.360 nan 0.000 0.458 73 H N 0.561 119.607 119.070 -0.040 0.000 2.421 73 H HA -0.004 4.552 4.556 -0.000 0.000 0.298 73 H C 1.877 177.300 175.328 0.158 0.000 1.087 73 H CA 1.511 57.582 56.048 0.039 0.000 1.330 73 H CB -0.037 29.720 29.762 -0.009 0.000 1.388 73 H HN 0.150 nan 8.280 nan 0.000 0.526 74 A N 0.091 122.973 122.820 0.103 0.000 1.940 74 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 74 A C 2.629 180.236 177.584 0.038 0.000 1.176 74 A CA 1.719 53.807 52.037 0.086 0.000 0.631 74 A CB -1.012 18.052 19.000 0.106 0.000 0.814 74 A HN 0.346 nan 8.150 nan 0.000 0.446 75 V N -2.008 117.925 119.914 0.031 0.000 2.287 75 V HA -0.295 3.824 4.120 -0.000 0.000 0.248 75 V C 2.187 178.300 176.094 0.031 0.000 1.053 75 V CA 2.091 64.408 62.300 0.028 0.000 1.027 75 V CB -1.045 30.795 31.823 0.027 0.000 0.646 75 V HN 0.899 nan 8.190 nan 0.000 0.447 76 W N 1.053 122.255 121.300 -0.165 0.000 2.355 76 W HA -0.195 4.464 4.660 -0.000 0.000 0.309 76 W C 2.689 179.111 176.519 -0.161 0.000 1.206 76 W CA 1.892 59.123 57.345 -0.191 0.000 1.284 76 W CB -0.286 29.013 29.460 -0.269 0.000 1.145 76 W HN 0.138 nan 8.180 nan 0.000 0.502 77 S N 0.958 116.606 115.700 -0.086 0.000 2.359 77 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 77 S C 1.674 176.216 174.600 -0.096 0.000 1.035 77 S CA 1.607 59.736 58.200 -0.118 0.000 1.018 77 S CB -0.988 62.262 63.200 0.083 0.000 0.876 77 S HN 0.279 nan 8.310 nan 0.000 0.448 78 L N 1.746 122.936 121.223 -0.055 0.000 2.083 78 L HA -0.086 4.253 4.340 -0.000 0.000 0.209 78 L C 2.222 179.042 176.870 -0.083 0.000 1.083 78 L CA 1.668 56.493 54.840 -0.025 0.000 0.752 78 L CB -0.783 41.278 42.059 0.004 0.000 0.899 78 L HN 0.295 nan 8.230 nan 0.000 0.433 79 Q N -2.089 117.613 119.800 -0.164 0.000 2.079 79 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 79 Q C 2.322 178.149 176.000 -0.288 0.000 0.974 79 Q CA 1.959 57.646 55.803 -0.194 0.000 0.840 79 Q CB -0.284 28.333 28.738 -0.202 0.000 0.898 79 Q HN 0.536 nan 8.270 nan 0.000 0.430 80 C N -0.565 118.413 119.300 -0.536 0.000 2.495 80 C HA 0.057 4.517 4.460 -0.000 0.000 0.275 80 C C 0.421 174.946 174.990 -0.775 0.000 1.392 80 C CA 0.003 58.590 59.018 -0.718 0.000 1.766 80 C CB -0.424 26.562 27.740 -1.257 0.000 1.933 80 C HN 0.279 nan 8.230 nan 0.000 0.519 81 F N 0.852 120.698 119.950 -0.174 0.000 2.710 81 F HA 0.298 4.825 4.527 -0.000 0.000 0.345 81 F C -1.691 174.116 175.800 0.012 0.000 1.362 81 F CA -1.587 56.391 58.000 -0.037 0.000 1.175 81 F CB 0.479 39.398 39.000 -0.136 0.000 1.561 81 F HN -0.011 nan 8.300 nan 0.000 0.593 82 P HA -0.072 nan 4.420 nan 0.000 0.229 82 P C 0.280 177.634 177.300 0.091 0.000 1.160 82 P CA 1.184 64.325 63.100 0.068 0.000 0.777 82 P CB 0.275 31.987 31.700 0.019 0.000 0.814 83 D N -3.409 117.068 120.400 0.129 0.000 2.620 83 D HA -0.030 4.610 4.640 -0.000 0.000 0.260 83 D C -0.120 176.219 176.300 0.064 0.000 1.367 83 D CA -0.855 53.190 54.000 0.075 0.000 0.805 83 D CB -1.097 39.724 40.800 0.034 0.000 1.096 83 D HN 0.124 nan 8.370 nan 0.000 0.488 84 W N 2.415 123.660 121.300 -0.091 0.000 2.223 84 W HA 0.333 4.992 4.660 -0.000 0.000 0.334 84 W C -0.754 175.579 176.519 -0.310 0.000 1.334 84 W CA 0.048 57.257 57.345 -0.227 0.000 1.246 84 W CB 1.070 30.333 29.460 -0.328 0.000 1.184 84 W HN -0.100 nan 8.180 nan 0.000 0.563 85 V N 4.283 123.573 119.914 -1.040 0.000 2.709 85 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 85 V C -1.206 174.307 176.094 -0.969 0.000 1.062 85 V CA -1.504 60.361 62.300 -0.724 0.000 0.901 85 V CB 0.970 32.571 31.823 -0.370 0.000 1.003 85 V HN 0.550 nan 8.190 nan 0.000 0.425 86 W N 2.373 123.498 121.300 -0.292 0.000 2.316 86 W HA 0.741 5.401 4.660 -0.000 0.000 0.321 86 W C 0.649 177.069 176.519 -0.165 0.000 1.203 86 W CA 0.224 57.461 57.345 -0.179 0.000 1.214 86 W CB 1.778 31.199 29.460 -0.065 0.000 1.169 86 W HN 0.967 nan 8.180 nan 0.000 0.561 87 T N -1.788 112.852 114.554 0.143 0.000 2.812 87 T HA 0.318 4.667 4.350 -0.000 0.000 0.294 87 T C -0.319 174.445 174.700 0.106 0.000 1.159 87 T CA -0.772 61.370 62.100 0.070 0.000 1.008 87 T CB 1.522 70.393 68.868 0.006 0.000 1.289 87 T HN 0.471 nan 8.240 nan 0.000 0.514 88 D N -0.148 120.298 120.400 0.076 0.000 2.689 88 D HA -0.149 4.490 4.640 -0.000 0.000 0.237 88 D C -0.541 175.820 176.300 0.101 0.000 1.148 88 D CA 0.429 54.475 54.000 0.077 0.000 0.656 88 D CB -1.570 39.268 40.800 0.064 0.000 1.050 88 D HN 0.692 nan 8.370 nan 0.000 0.426 89 I N 1.099 121.721 120.570 0.087 0.000 2.452 89 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 89 I C 0.875 177.021 176.117 0.048 0.000 1.079 89 I CA 0.284 61.630 61.300 0.076 0.000 1.387 89 I CB 0.739 38.746 38.000 0.012 0.000 1.404 89 I HN 0.028 nan 8.210 nan 0.000 0.522 90 Q N 7.217 127.043 119.800 0.044 0.000 2.325 90 Q HA 0.571 4.911 4.340 -0.000 0.000 0.270 90 Q C -0.978 174.893 176.000 -0.216 0.000 1.020 90 Q CA -0.568 55.167 55.803 -0.113 0.000 0.785 90 Q CB 2.718 31.387 28.738 -0.116 0.000 1.259 90 Q HN 0.574 nan 8.270 nan 0.000 0.452 91 I N 2.794 123.202 120.570 -0.270 0.000 2.336 91 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 91 I C -0.803 175.140 176.117 -0.289 0.000 0.991 91 I CA -0.569 60.659 61.300 -0.119 0.000 1.227 91 I CB 0.630 38.634 38.000 0.006 0.000 1.366 91 I HN 0.452 nan 8.210 nan 0.000 0.466 92 F N 4.501 124.608 119.950 0.262 0.000 2.375 92 F HA 0.369 4.895 4.527 -0.000 0.000 0.361 92 F C 0.650 176.551 175.800 0.169 0.000 1.117 92 F CA -0.743 57.374 58.000 0.195 0.000 1.037 92 F CB 0.847 39.956 39.000 0.182 0.000 1.192 92 F HN 0.442 nan 8.300 nan 0.000 0.452 93 E N 1.096 121.384 120.200 0.147 0.000 2.392 93 E HA 0.405 4.755 4.350 -0.000 0.000 0.256 93 E C 0.234 176.769 176.600 -0.109 0.000 1.145 93 E CA -0.270 56.003 56.400 -0.213 0.000 0.929 93 E CB 0.949 30.563 29.700 -0.144 0.000 0.998 93 E HN 0.648 nan 8.360 nan 0.000 0.442 94 T N -2.605 111.805 114.554 -0.240 0.000 2.742 94 T HA 0.042 4.392 4.350 -0.000 0.000 0.282 94 T C 0.840 175.477 174.700 -0.106 0.000 1.025 94 T CA -0.820 61.215 62.100 -0.110 0.000 1.020 94 T CB 1.323 70.146 68.868 -0.074 0.000 1.317 94 T HN 0.508 nan 8.240 nan 0.000 0.538 95 Q N 0.375 120.134 119.800 -0.068 0.000 2.364 95 Q HA -0.062 4.277 4.340 -0.000 0.000 0.207 95 Q C -0.015 175.975 176.000 -0.017 0.000 0.970 95 Q CA 1.161 56.939 55.803 -0.042 0.000 0.888 95 Q CB -0.538 28.178 28.738 -0.036 0.000 0.951 95 Q HN 0.704 nan 8.270 nan 0.000 0.469 96 D N 2.220 122.623 120.400 0.006 0.000 2.313 96 D HA 0.149 4.789 4.640 -0.000 0.000 0.239 96 D C -1.792 174.527 176.300 0.032 0.000 1.142 96 D CA -2.525 51.521 54.000 0.076 0.000 0.847 96 D CB 1.692 42.620 40.800 0.213 0.000 1.082 96 D HN -0.094 nan 8.370 nan 0.000 0.480 97 P HA -0.055 nan 4.420 nan 0.000 0.225 97 P C 0.294 177.661 177.300 0.111 0.000 1.148 97 P CA 0.622 63.734 63.100 0.020 0.000 0.779 97 P CB 0.424 32.144 31.700 0.034 0.000 0.780 98 N N -2.023 116.784 118.700 0.179 0.000 2.251 98 N HA 0.020 4.760 4.740 -0.000 0.000 0.217 98 N C -0.509 175.266 175.510 0.442 0.000 1.124 98 N CA 0.152 53.384 53.050 0.302 0.000 0.843 98 N CB 0.217 38.837 38.487 0.223 0.000 1.024 98 N HN 0.207 nan 8.380 nan 0.000 0.501 99 W N 0.815 122.214 121.300 0.166 0.000 2.830 99 W HA 0.412 5.072 4.660 -0.000 0.000 0.335 99 W C -1.839 174.677 176.519 -0.004 0.000 1.043 99 W CA -1.129 56.305 57.345 0.148 0.000 1.239 99 W CB 0.380 29.871 29.460 0.051 0.000 1.378 99 W HN -0.264 nan 8.180 nan 0.000 0.456 100 F N 3.577 123.820 119.950 0.490 0.000 2.561 100 F HA 0.573 5.100 4.527 -0.000 0.000 0.321 100 F C -0.655 175.272 175.800 0.211 0.000 1.065 100 F CA -0.789 57.422 58.000 0.352 0.000 0.934 100 F CB 1.396 40.564 39.000 0.279 0.000 1.215 100 F HN 0.081 nan 8.300 nan 0.000 0.471 101 W N 1.038 122.659 121.300 0.536 0.000 2.761 101 W HA 0.789 5.449 4.660 -0.000 0.000 0.340 101 W C -1.418 175.426 176.519 0.542 0.000 1.072 101 W CA -0.843 56.775 57.345 0.455 0.000 1.215 101 W CB 1.868 31.457 29.460 0.215 0.000 1.420 101 W HN 0.138 nan 8.180 nan 0.000 0.519 102 V N 1.745 122.087 119.914 0.713 0.000 2.588 102 V HA 0.358 4.478 4.120 -0.000 0.000 0.304 102 V C -0.669 175.761 176.094 0.560 0.000 1.042 102 V CA -1.208 61.426 62.300 0.557 0.000 0.877 102 V CB 1.711 33.770 31.823 0.393 0.000 0.996 102 V HN 0.539 nan 8.190 nan 0.000 0.425 103 E N 3.422 123.947 120.200 0.541 0.000 2.171 103 E HA 0.716 5.065 4.350 -0.000 0.000 0.271 103 E C -0.859 175.982 176.600 0.400 0.000 0.916 103 E CA -0.370 56.318 56.400 0.480 0.000 0.774 103 E CB 1.754 31.762 29.700 0.512 0.000 1.128 103 E HN 0.994 nan 8.360 nan 0.000 0.403 104 C N 2.101 121.674 119.300 0.454 0.000 3.320 104 C HA 0.694 5.154 4.460 -0.000 0.000 0.335 104 C C -1.056 174.246 174.990 0.520 0.000 1.430 104 C CA -1.112 58.145 59.018 0.398 0.000 1.271 104 C CB 1.291 29.224 27.740 0.323 0.000 1.609 104 C HN 0.708 nan 8.230 nan 0.000 0.457 105 R N 0.646 121.385 120.500 0.400 0.000 2.782 105 R HA 0.875 5.215 4.340 -0.000 0.000 0.258 105 R C 0.019 176.624 176.300 0.509 0.000 1.055 105 R CA 0.039 56.398 56.100 0.432 0.000 1.065 105 R CB 1.410 31.807 30.300 0.161 0.000 1.172 105 R HN 1.424 nan 8.270 nan 0.000 0.510 106 G N -0.157 108.907 108.800 0.440 0.000 2.742 106 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 106 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 106 G C -1.513 173.046 174.900 -0.567 0.000 1.436 106 G CA -0.608 44.422 45.100 -0.117 0.000 0.928 106 G HN 0.580 nan 8.290 nan 0.000 0.520 107 E N -0.263 119.092 120.200 -1.408 0.000 2.390 107 E HA 0.773 5.123 4.350 -0.000 0.000 0.280 107 E C -0.355 175.602 176.600 -1.071 0.000 0.992 107 E CA -0.878 54.921 56.400 -1.002 0.000 0.790 107 E CB 2.110 31.563 29.700 -0.412 0.000 1.248 107 E HN 1.692 nan 8.360 nan 0.000 0.447 108 G N 0.121 108.749 108.800 -0.286 0.000 2.316 108 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 108 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 108 G C -1.136 173.931 174.900 0.278 0.000 1.399 108 G CA -0.469 44.660 45.100 0.049 0.000 0.833 108 G HN 0.814 nan 8.290 nan 0.000 0.565 109 A N -0.558 122.384 122.820 0.203 0.000 2.520 109 A HA 0.545 4.865 4.320 -0.000 0.000 0.235 109 A C 0.135 177.849 177.584 0.216 0.000 1.065 109 A CA 0.363 52.497 52.037 0.162 0.000 0.764 109 A CB 0.233 19.283 19.000 0.083 0.000 1.002 109 A HN 1.506 nan 8.150 nan 0.000 0.502 110 I N 2.382 123.001 120.570 0.081 0.000 2.436 110 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 110 I C -1.078 174.922 176.117 -0.195 0.000 1.010 110 I CA -0.613 60.595 61.300 -0.153 0.000 1.098 110 I CB 1.743 39.591 38.000 -0.254 0.000 1.266 110 I HN 0.280 nan 8.210 nan 0.000 0.434 111 V N 8.260 128.038 119.914 -0.227 0.000 2.383 111 V HA 0.358 4.478 4.120 -0.000 0.000 0.261 111 V C -0.387 175.738 176.094 0.053 0.000 0.987 111 V CA -0.371 61.882 62.300 -0.078 0.000 0.853 111 V CB 0.167 31.940 31.823 -0.084 0.000 1.095 111 V HN 0.513 nan 8.190 nan 0.000 0.461 112 F N 2.922 122.783 119.950 -0.148 0.000 2.422 112 F HA 0.520 5.047 4.527 -0.000 0.000 0.333 112 F C -1.762 174.073 175.800 0.059 0.000 1.095 112 F CA -2.750 55.219 58.000 -0.051 0.000 1.038 112 F CB 2.157 41.202 39.000 0.075 0.000 1.156 112 F HN 0.247 nan 8.300 nan 0.000 0.483 113 P HA 0.063 nan 4.420 nan 0.000 0.261 113 P C 0.415 177.755 177.300 0.066 0.000 1.183 113 P CA 0.833 63.985 63.100 0.086 0.000 0.761 113 P CB 0.356 32.079 31.700 0.038 0.000 0.785 114 G N 1.302 110.082 108.800 -0.033 0.000 2.148 114 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 114 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 114 G C -0.387 174.271 174.900 -0.404 0.000 0.981 114 G CA -0.235 44.738 45.100 -0.211 0.000 0.670 114 G HN 0.487 nan 8.290 nan 0.000 0.528 115 Y N 0.172 120.511 120.300 0.065 0.000 2.499 115 Y HA 0.579 5.128 4.550 -0.000 0.000 0.347 115 Y C -1.899 174.011 175.900 0.017 0.000 0.987 115 Y CA -2.422 55.703 58.100 0.042 0.000 1.044 115 Y CB 1.735 40.224 38.460 0.048 0.000 1.245 115 Y HN -0.026 nan 8.280 nan 0.000 0.461 116 P HA 0.045 nan 4.420 nan 0.000 0.268 116 P C -0.456 176.885 177.300 0.068 0.000 1.205 116 P CA -0.349 62.804 63.100 0.088 0.000 0.771 116 P CB 0.722 32.464 31.700 0.070 0.000 0.858 117 R N 1.206 121.730 120.500 0.040 0.000 2.585 117 R HA 0.369 4.709 4.340 -0.000 0.000 0.275 117 R C 0.330 176.640 176.300 0.015 0.000 1.018 117 R CA 0.570 56.680 56.100 0.016 0.000 1.072 117 R CB -0.168 30.140 30.300 0.013 0.000 0.953 117 R HN 0.751 nan 8.270 nan 0.000 0.419 118 G N 1.678 110.480 108.800 0.003 0.000 2.949 118 G HA2 0.275 4.235 3.960 -0.000 0.000 0.285 118 G HA3 0.275 4.235 3.960 -0.000 0.000 0.285 118 G C -1.743 173.194 174.900 0.061 0.000 1.395 118 G CA -0.526 44.588 45.100 0.025 0.000 0.901 118 G HN 0.493 nan 8.290 nan 0.000 0.519 119 Q N -0.454 119.400 119.800 0.089 0.000 2.341 119 Q HA 0.520 4.859 4.340 -0.000 0.000 0.268 119 Q C -1.919 174.212 176.000 0.218 0.000 1.013 119 Q CA -0.773 55.107 55.803 0.130 0.000 0.798 119 Q CB 1.197 29.984 28.738 0.081 0.000 1.253 119 Q HN 0.500 nan 8.270 nan 0.000 0.457 120 Y N 4.499 124.889 120.300 0.150 0.000 2.331 120 Y HA 0.597 5.146 4.550 -0.000 0.000 0.338 120 Y C -1.086 174.972 175.900 0.263 0.000 0.992 120 Y CA -1.028 57.205 58.100 0.222 0.000 1.121 120 Y CB 0.749 39.415 38.460 0.343 0.000 1.184 120 Y HN 0.705 nan 8.280 nan 0.000 0.469 121 R N 4.843 125.351 120.500 0.013 0.000 2.673 121 R HA 0.688 5.028 4.340 -0.000 0.000 0.281 121 R C -1.890 174.317 176.300 -0.154 0.000 0.991 121 R CA -0.859 55.166 56.100 -0.126 0.000 0.896 121 R CB 1.829 32.108 30.300 -0.035 0.000 1.201 121 R HN 0.804 nan 8.270 nan 0.000 0.457 122 N N -0.375 118.272 118.700 -0.088 0.000 3.039 122 N HA 0.212 4.952 4.740 -0.000 0.000 0.257 122 N C -1.883 173.589 175.510 -0.063 0.000 1.497 122 N CA -0.884 52.042 53.050 -0.207 0.000 0.861 122 N CB 2.288 40.416 38.487 -0.598 0.000 1.479 122 N HN 0.719 nan 8.380 nan 0.000 0.547 123 H N 0.696 119.573 119.070 -0.322 0.000 2.511 123 H HA 0.428 4.984 4.556 -0.000 0.000 0.328 123 H C -1.356 173.827 175.328 -0.243 0.000 1.044 123 H CA -0.566 55.424 56.048 -0.098 0.000 1.212 123 H CB 0.600 30.341 29.762 -0.035 0.000 1.428 123 H HN 0.269 nan 8.280 nan 0.000 0.483 124 F N 4.501 124.689 119.950 0.397 0.000 2.546 124 F HA 0.403 4.930 4.527 -0.000 0.000 0.320 124 F C -0.723 175.191 175.800 0.190 0.000 1.076 124 F CA -0.859 57.282 58.000 0.236 0.000 0.928 124 F CB 1.687 40.856 39.000 0.281 0.000 1.189 124 F HN 0.293 nan 8.300 nan 0.000 0.465 125 L N 3.444 124.847 121.223 0.300 0.000 2.362 125 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 125 L C -0.743 176.315 176.870 0.314 0.000 0.998 125 L CA -0.652 54.392 54.840 0.339 0.000 0.820 125 L CB 1.605 43.817 42.059 0.255 0.000 1.270 125 L HN 0.574 nan 8.230 nan 0.000 0.415 126 H N 1.295 120.566 119.070 0.336 0.000 2.495 126 H HA 0.352 4.908 4.556 -0.000 0.000 0.348 126 H C -0.835 174.442 175.328 -0.086 0.000 1.113 126 H CA -0.451 55.623 56.048 0.044 0.000 1.195 126 H CB 2.611 32.240 29.762 -0.222 0.000 1.521 126 H HN 0.468 nan 8.280 nan 0.000 0.509 127 S N 3.078 118.554 115.700 -0.375 0.000 2.451 127 S HA 0.540 5.010 4.470 -0.000 0.000 0.301 127 S C -1.180 172.942 174.600 -0.796 0.000 1.116 127 S CA -0.568 57.137 58.200 -0.825 0.000 1.093 127 S CB 0.034 62.663 63.200 -0.951 0.000 1.017 127 S HN 0.384 nan 8.310 nan 0.000 0.482 128 F N 3.614 123.334 119.950 -0.383 0.000 2.507 128 F HA 0.543 5.070 4.527 -0.000 0.000 0.328 128 F C 0.545 176.114 175.800 -0.386 0.000 1.136 128 F CA -0.743 57.001 58.000 -0.427 0.000 0.930 128 F CB 1.840 40.650 39.000 -0.317 0.000 1.166 128 F HN 0.375 nan 8.300 nan 0.000 0.436 129 R N 2.877 123.083 120.500 -0.489 0.000 2.637 129 R HA 0.674 5.014 4.340 -0.000 0.000 0.291 129 R C -1.541 174.520 176.300 -0.398 0.000 0.963 129 R CA -0.856 54.973 56.100 -0.452 0.000 0.901 129 R CB 2.074 31.907 30.300 -0.779 0.000 1.160 129 R HN 0.466 nan 8.270 nan 0.000 0.457 130 F N 0.412 120.287 119.950 -0.125 0.000 2.538 130 F HA 0.404 4.931 4.527 -0.000 0.000 0.325 130 F C 0.209 175.979 175.800 -0.051 0.000 1.066 130 F CA -0.592 57.367 58.000 -0.067 0.000 0.946 130 F CB 2.166 41.169 39.000 0.005 0.000 1.199 130 F HN 0.379 nan 8.300 nan 0.000 0.473 131 E N 1.618 121.903 120.200 0.142 0.000 2.291 131 E HA 0.234 4.584 4.350 -0.000 0.000 0.276 131 E C -1.027 175.630 176.600 0.095 0.000 0.896 131 E CA -0.573 55.879 56.400 0.087 0.000 0.774 131 E CB 0.881 30.598 29.700 0.028 0.000 1.227 131 E HN 0.714 nan 8.360 nan 0.000 0.413 132 N N 2.952 121.695 118.700 0.071 0.000 2.735 132 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 132 N C 0.580 176.120 175.510 0.050 0.000 1.083 132 N CA 1.520 54.593 53.050 0.038 0.000 0.703 132 N CB -1.378 37.126 38.487 0.027 0.000 1.005 132 N HN 1.007 nan 8.380 nan 0.000 0.550 133 G N -1.558 107.308 108.800 0.109 0.000 2.162 133 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 133 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 133 G C -0.028 175.110 174.900 0.396 0.000 0.976 133 G CA 0.805 46.016 45.100 0.186 0.000 0.655 133 G HN 0.459 nan 8.290 nan 0.000 0.533 134 L N -0.462 120.945 121.223 0.306 0.000 2.309 134 L HA 0.651 4.991 4.340 -0.000 0.000 0.261 134 L C 0.615 177.432 176.870 -0.088 0.000 1.021 134 L CA -1.522 53.411 54.840 0.155 0.000 0.823 134 L CB 1.848 43.953 42.059 0.077 0.000 1.366 134 L HN -0.019 nan 8.230 nan 0.000 0.423 135 I N 1.511 121.795 120.570 -0.476 0.000 2.452 135 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 135 I C 0.800 176.657 176.117 -0.434 0.000 1.079 135 I CA 0.173 60.926 61.300 -0.912 0.000 1.387 135 I CB 1.009 38.189 38.000 -1.366 0.000 1.404 135 I HN 0.591 nan 8.210 nan 0.000 0.522 136 K N 4.948 125.141 120.400 -0.345 0.000 2.242 136 K HA 0.170 4.490 4.320 -0.000 0.000 0.200 136 K C 0.236 176.762 176.600 -0.124 0.000 1.050 136 K CA 0.781 56.983 56.287 -0.142 0.000 0.981 136 K CB 0.436 32.855 32.500 -0.134 0.000 0.795 136 K HN 0.624 nan 8.250 nan 0.000 0.477 137 E N 0.586 120.621 120.200 -0.275 0.000 2.307 137 E HA 0.078 4.428 4.350 -0.000 0.000 0.280 137 E C -1.856 174.491 176.600 -0.421 0.000 0.900 137 E CA -0.591 55.650 56.400 -0.266 0.000 0.790 137 E CB 1.004 30.494 29.700 -0.351 0.000 1.261 137 E HN 0.063 nan 8.360 nan 0.000 0.405 138 Q N 4.598 124.212 119.800 -0.309 0.000 2.312 138 Q HA 0.470 4.809 4.340 -0.000 0.000 0.263 138 Q C -1.387 174.278 176.000 -0.557 0.000 0.995 138 Q CA -0.476 54.989 55.803 -0.562 0.000 0.853 138 Q CB 1.443 29.942 28.738 -0.399 0.000 1.300 138 Q HN 0.635 nan 8.270 nan 0.000 0.448 139 R N 2.303 122.383 120.500 -0.700 0.000 2.574 139 R HA 0.349 4.689 4.340 -0.000 0.000 0.288 139 R C -0.930 175.098 176.300 -0.454 0.000 1.004 139 R CA -0.634 55.006 56.100 -0.766 0.000 0.895 139 R CB 2.201 31.702 30.300 -1.331 0.000 1.191 139 R HN 0.606 nan 8.270 nan 0.000 0.444 140 E N 3.547 123.559 120.200 -0.314 0.000 2.175 140 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 140 E C -1.301 175.099 176.600 -0.333 0.000 0.969 140 E CA -0.513 55.724 56.400 -0.273 0.000 0.796 140 E CB 0.837 30.522 29.700 -0.025 0.000 1.104 140 E HN 0.331 nan 8.360 nan 0.000 0.395 141 F N 4.948 124.922 119.950 0.041 0.000 2.477 141 F HA 0.379 4.906 4.527 -0.000 0.000 0.335 141 F C -0.020 175.808 175.800 0.046 0.000 1.130 141 F CA -0.824 57.236 58.000 0.099 0.000 0.948 141 F CB 1.371 40.434 39.000 0.106 0.000 1.154 141 F HN 0.455 nan 8.300 nan 0.000 0.439 142 M N 0.888 120.577 119.600 0.149 0.000 2.948 142 M HA 0.547 5.027 4.480 -0.000 0.000 0.278 142 M C -1.477 174.801 176.300 -0.036 0.000 1.293 142 M CA -0.993 54.270 55.300 -0.061 0.000 0.777 142 M CB 0.895 33.359 32.600 -0.226 0.000 1.713 142 M HN 0.206 nan 8.290 nan 0.000 0.444 143 N N 0.611 119.252 118.700 -0.097 0.000 2.462 143 N HA 0.477 5.216 4.740 -0.000 0.000 0.242 143 N C -2.311 173.123 175.510 -0.125 0.000 1.010 143 N CA -2.061 50.945 53.050 -0.074 0.000 0.939 143 N CB 1.013 39.464 38.487 -0.060 0.000 1.127 143 N HN 0.403 nan 8.380 nan 0.000 0.509 144 P HA -0.046 nan 4.420 nan 0.000 0.221 144 P C 0.963 177.762 177.300 -0.836 0.000 1.145 144 P CA 0.806 63.637 63.100 -0.448 0.000 0.795 144 P CB 0.239 31.680 31.700 -0.431 0.000 0.775 145 C N -0.559 118.424 119.300 -0.529 0.000 2.419 145 C HA -0.078 4.382 4.460 -0.000 0.000 0.281 145 C C 2.488 177.402 174.990 -0.126 0.000 1.336 145 C CA 0.753 59.576 59.018 -0.326 0.000 1.770 145 C CB -1.437 26.292 27.740 -0.019 0.000 1.929 145 C HN 0.286 nan 8.230 nan 0.000 0.509 146 E N 0.393 120.554 120.200 -0.066 0.000 2.152 146 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 146 E C 2.088 178.768 176.600 0.133 0.000 0.983 146 E CA 0.798 57.250 56.400 0.087 0.000 0.818 146 E CB -0.506 29.271 29.700 0.129 0.000 0.758 146 E HN 0.741 nan 8.360 nan 0.000 0.467 147 Q N -0.392 119.390 119.800 -0.030 0.000 2.083 147 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 147 Q C 1.829 177.715 176.000 -0.190 0.000 0.969 147 Q CA 0.755 56.361 55.803 -0.328 0.000 0.838 147 Q CB -0.038 28.407 28.738 -0.490 0.000 0.900 147 Q HN 0.091 nan 8.270 nan 0.000 0.436 148 F N 0.975 120.862 119.950 -0.106 0.000 2.063 148 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 148 F C 2.403 178.155 175.800 -0.079 0.000 1.109 148 F CA 1.511 59.452 58.000 -0.099 0.000 1.212 148 F CB -0.961 38.019 39.000 -0.034 0.000 0.973 148 F HN 0.099 nan 8.300 nan 0.000 0.480 149 R N 0.259 120.862 120.500 0.172 0.000 2.091 149 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 149 R C 2.457 178.798 176.300 0.069 0.000 1.136 149 R CA 1.872 58.040 56.100 0.113 0.000 0.959 149 R CB -0.750 29.616 30.300 0.110 0.000 0.856 149 R HN 0.443 nan 8.270 nan 0.000 0.437 150 S N 0.540 116.269 115.700 0.050 0.000 2.419 150 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 150 S C 1.762 176.327 174.600 -0.058 0.000 1.016 150 S CA 0.903 59.121 58.200 0.029 0.000 0.974 150 S CB -0.162 63.076 63.200 0.062 0.000 0.786 150 S HN 0.269 nan 8.310 nan 0.000 0.492 151 L N 0.858 122.006 121.223 -0.126 0.000 2.592 151 L HA 0.370 4.710 4.340 -0.000 0.000 0.227 151 L C 1.767 178.638 176.870 0.001 0.000 1.127 151 L CA 0.269 55.006 54.840 -0.172 0.000 0.884 151 L CB -0.424 41.340 42.059 -0.493 0.000 1.065 151 L HN 0.571 nan 8.230 nan 0.000 0.457 152 G N 0.989 109.808 108.800 0.031 0.000 2.148 152 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 152 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 152 G C 0.241 175.184 174.900 0.071 0.000 0.981 152 G CA -0.126 45.013 45.100 0.066 0.000 0.670 152 G HN 0.311 nan 8.290 nan 0.000 0.528 153 I N 0.806 121.410 120.570 0.057 0.000 2.441 153 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 153 I C 0.809 176.931 176.117 0.009 0.000 1.049 153 I CA -0.660 60.651 61.300 0.018 0.000 1.381 153 I CB 1.099 39.065 38.000 -0.057 0.000 1.409 153 I HN 0.125 nan 8.210 nan 0.000 0.523 154 E N 5.066 125.255 120.200 -0.019 0.000 2.384 154 E HA 0.184 4.534 4.350 -0.000 0.000 0.266 154 E C -1.139 175.448 176.600 -0.022 0.000 1.012 154 E CA -0.046 56.351 56.400 -0.005 0.000 0.901 154 E CB 0.817 30.512 29.700 -0.009 0.000 0.967 154 E HN 0.297 nan 8.360 nan 0.000 0.435 155 V N 7.250 127.194 119.914 0.050 0.000 2.417 155 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 155 V C -1.771 174.363 176.094 0.066 0.000 1.024 155 V CA -1.580 60.777 62.300 0.096 0.000 0.861 155 V CB 1.159 33.099 31.823 0.196 0.000 0.985 155 V HN 0.803 nan 8.190 nan 0.000 0.436 156 P HA 0.344 nan 4.420 nan 0.000 0.274 156 P C -0.762 176.571 177.300 0.055 0.000 1.246 156 P CA -0.454 62.671 63.100 0.042 0.000 0.795 156 P CB 1.066 32.785 31.700 0.032 0.000 1.006 157 E N 0.102 120.327 120.200 0.041 0.000 2.129 157 E HA 0.333 4.683 4.350 -0.000 0.000 0.268 157 E C -0.729 175.891 176.600 0.034 0.000 0.900 157 E CA -0.933 55.491 56.400 0.040 0.000 0.755 157 E CB 1.646 31.365 29.700 0.033 0.000 1.117 157 E HN 0.117 nan 8.360 nan 0.000 0.410 158 V N 4.133 124.069 119.914 0.036 0.000 2.488 158 V HA 0.152 4.272 4.120 -0.000 0.000 0.277 158 V C 0.361 176.469 176.094 0.024 0.000 1.046 158 V CA -0.218 62.100 62.300 0.030 0.000 0.986 158 V CB 0.473 32.315 31.823 0.031 0.000 0.989 158 V HN 0.577 nan 8.190 nan 0.000 0.475 159 R N 4.800 125.312 120.500 0.020 0.000 2.254 159 R HA 0.497 4.837 4.340 -0.000 0.000 0.318 159 R C -0.192 176.117 176.300 0.015 0.000 1.031 159 R CA -0.479 55.631 56.100 0.017 0.000 0.905 159 R CB 1.111 31.420 30.300 0.015 0.000 1.050 159 R HN 0.570 nan 8.270 nan 0.000 0.456 160 R N 2.451 122.959 120.500 0.013 0.000 2.937 160 R HA 0.069 4.409 4.340 -0.000 0.000 0.264 160 R C -0.247 176.058 176.300 0.009 0.000 1.334 160 R CA -0.407 55.700 56.100 0.011 0.000 1.516 160 R CB 0.553 30.860 30.300 0.011 0.000 1.187 160 R HN 0.619 nan 8.270 nan 0.000 0.609 161 D N 1.241 121.646 120.400 0.009 0.000 2.133 161 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 161 D C 1.846 178.150 176.300 0.006 0.000 0.997 161 D CA 1.652 55.656 54.000 0.007 0.000 0.840 161 D CB 0.073 40.877 40.800 0.007 0.000 0.947 161 D HN 0.653 nan 8.370 nan 0.000 0.452 162 G N -0.356 108.448 108.800 0.005 0.000 2.920 162 G HA2 0.018 3.978 3.960 -0.000 0.000 0.208 162 G HA3 0.018 3.978 3.960 -0.000 0.000 0.208 162 G C 0.425 175.328 174.900 0.004 0.000 1.159 162 G CA -0.355 44.747 45.100 0.004 0.000 0.784 162 G HN 0.157 nan 8.290 nan 0.000 0.535 163 L N 2.308 123.534 121.223 0.005 0.000 2.500 163 L HA 0.377 4.717 4.340 -0.000 0.000 0.272 163 L C -1.863 175.009 176.870 0.004 0.000 1.149 163 L CA -2.046 52.796 54.840 0.004 0.000 0.897 163 L CB 0.333 42.396 42.059 0.006 0.000 1.178 163 L HN -0.114 nan 8.230 nan 0.000 0.473 164 P HA 0.265 nan 4.420 nan 0.000 0.272 164 P C -0.646 176.656 177.300 0.003 0.000 1.223 164 P CA -0.246 62.855 63.100 0.002 0.000 0.784 164 P CB 0.806 32.507 31.700 0.001 0.000 0.923 165 S N 0.000 115.702 115.700 0.003 0.000 2.498 165 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 165 S CA 0.000 58.202 58.200 0.003 0.000 1.107 165 S CB 0.000 63.203 63.200 0.004 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517