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 3is8_1_X DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.535 176.600 -0.108 0.000 0.988 2 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 2 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 3 G N 0.770 109.502 108.800 -0.113 0.000 2.476 3 G HA2 0.438 4.401 3.960 0.004 0.000 0.269 3 G HA3 0.438 4.401 3.960 0.004 0.000 0.269 3 G C -0.330 174.537 174.900 -0.054 0.000 1.195 3 G CA -0.098 44.953 45.100 -0.082 0.000 0.843 3 G HN 0.752 nan 8.290 nan 0.000 0.545 4 D N 0.593 120.970 120.400 -0.037 0.000 2.450 4 D HA -0.000 4.642 4.640 0.004 0.000 0.247 4 D C 1.442 177.718 176.300 -0.041 0.000 1.162 4 D CA -0.080 53.904 54.000 -0.028 0.000 0.879 4 D CB 0.954 41.750 40.800 -0.006 0.000 1.163 4 D HN 0.162 nan 8.370 nan 0.000 0.472 5 K N 3.341 123.715 120.400 -0.043 0.000 2.103 5 K HA -0.136 4.186 4.320 0.004 0.000 0.207 5 K C 1.920 178.466 176.600 -0.090 0.000 1.048 5 K CA 1.290 57.543 56.287 -0.057 0.000 0.930 5 K CB -0.042 32.429 32.500 -0.048 0.000 0.716 5 K HN 0.532 nan 8.250 nan 0.000 0.444 6 K N -0.371 119.960 120.400 -0.116 0.000 2.243 6 K HA 0.067 4.390 4.320 0.004 0.000 0.201 6 K C 2.044 178.479 176.600 -0.276 0.000 1.051 6 K CA 0.838 56.977 56.287 -0.247 0.000 0.970 6 K CB -0.014 32.297 32.500 -0.315 0.000 0.755 6 K HN 0.055 nan 8.250 nan 0.000 0.465 7 V N 2.025 121.841 119.914 -0.164 0.000 2.358 7 V HA -0.230 3.892 4.120 0.004 0.000 0.246 7 V C 2.163 178.247 176.094 -0.016 0.000 1.047 7 V CA 1.534 63.800 62.300 -0.057 0.000 1.035 7 V CB -0.324 31.490 31.823 -0.016 0.000 0.658 7 V HN 0.260 nan 8.190 nan 0.000 0.452 8 I N 0.049 120.596 120.570 -0.038 0.000 2.208 8 I HA -0.338 3.835 4.170 0.004 0.000 0.245 8 I C 2.647 178.744 176.117 -0.033 0.000 1.097 8 I CA 2.130 63.414 61.300 -0.027 0.000 1.363 8 I CB -0.422 37.556 38.000 -0.037 0.000 1.051 8 I HN 0.444 nan 8.210 nan 0.000 0.413 9 Q N 0.253 120.007 119.800 -0.076 0.000 2.119 9 Q HA -0.230 4.112 4.340 0.004 0.000 0.201 9 Q C 2.288 178.225 176.000 -0.104 0.000 0.972 9 Q CA 1.331 57.070 55.803 -0.107 0.000 0.847 9 Q CB -0.066 28.574 28.738 -0.162 0.000 0.903 9 Q HN 0.526 nan 8.270 nan 0.000 0.433 10 H N 0.894 119.899 119.070 -0.107 0.000 2.293 10 H HA -0.116 4.443 4.556 0.004 0.000 0.300 10 H C 2.266 177.566 175.328 -0.048 0.000 1.082 10 H CA 1.779 57.778 56.048 -0.083 0.000 1.308 10 H CB -0.302 29.393 29.762 -0.112 0.000 1.375 10 H HN 0.295 nan 8.280 nan 0.000 0.495 11 L N 0.515 121.797 121.223 0.098 0.000 2.043 11 L HA -0.231 4.112 4.340 0.004 0.000 0.212 11 L C 2.326 179.214 176.870 0.030 0.000 1.075 11 L CA 1.141 56.009 54.840 0.047 0.000 0.752 11 L CB -0.496 41.582 42.059 0.032 0.000 0.891 11 L HN 0.241 nan 8.230 nan 0.000 0.432 12 N N 0.220 118.928 118.700 0.014 0.000 2.289 12 N HA -0.186 4.556 4.740 0.004 0.000 0.184 12 N C 1.792 177.304 175.510 0.002 0.000 1.016 12 N CA 1.126 54.176 53.050 0.000 0.000 0.872 12 N CB -0.018 38.459 38.487 -0.017 0.000 0.973 12 N HN 0.378 nan 8.380 nan 0.000 0.433 13 K N 0.703 121.110 120.400 0.012 0.000 2.076 13 K HA 0.061 4.383 4.320 0.004 0.000 0.204 13 K C 2.008 178.626 176.600 0.030 0.000 1.051 13 K CA 0.556 56.852 56.287 0.016 0.000 0.949 13 K CB 0.015 32.530 32.500 0.026 0.000 0.726 13 K HN 0.014 nan 8.250 nan 0.000 0.443 14 I N 1.430 122.026 120.570 0.044 0.000 2.208 14 I HA -0.282 3.891 4.170 0.004 0.000 0.245 14 I C 2.306 178.439 176.117 0.027 0.000 1.097 14 I CA 0.619 61.940 61.300 0.036 0.000 1.363 14 I CB -0.315 37.703 38.000 0.031 0.000 1.051 14 I HN 0.219 nan 8.210 nan 0.000 0.413 15 L N 1.441 122.677 121.223 0.022 0.000 2.013 15 L HA -0.146 4.197 4.340 0.004 0.000 0.212 15 L C 2.386 179.259 176.870 0.006 0.000 1.073 15 L CA 2.362 57.212 54.840 0.016 0.000 0.753 15 L CB -1.411 40.654 42.059 0.011 0.000 0.890 15 L HN 0.229 nan 8.230 nan 0.000 0.432 16 G N -0.937 107.864 108.800 0.002 0.000 2.469 16 G HA2 -0.362 3.601 3.960 0.004 0.000 0.220 16 G HA3 -0.362 3.601 3.960 0.004 0.000 0.220 16 G C 1.399 176.294 174.900 -0.008 0.000 1.136 16 G CA 1.221 46.318 45.100 -0.007 0.000 0.759 16 G HN 0.635 nan 8.290 nan 0.000 0.562 17 N N 0.155 118.858 118.700 0.005 0.000 2.142 17 N HA -0.057 4.686 4.740 0.004 0.000 0.186 17 N C 2.050 177.556 175.510 -0.007 0.000 1.023 17 N CA 0.901 53.955 53.050 0.006 0.000 0.852 17 N CB -0.033 38.471 38.487 0.030 0.000 0.998 17 N HN 0.210 nan 8.380 nan 0.000 0.424 18 E N 1.221 121.427 120.200 0.010 0.000 2.077 18 E HA -0.148 4.205 4.350 0.004 0.000 0.193 18 E C 2.119 178.692 176.600 -0.046 0.000 0.989 18 E CA 0.735 57.140 56.400 0.007 0.000 0.800 18 E CB -0.309 29.420 29.700 0.049 0.000 0.746 18 E HN 0.464 nan 8.360 nan 0.000 0.452 19 L N 0.459 121.657 121.223 -0.041 0.000 2.083 19 L HA -0.157 4.185 4.340 0.004 0.000 0.209 19 L C 2.529 179.346 176.870 -0.088 0.000 1.083 19 L CA 0.836 55.640 54.840 -0.059 0.000 0.752 19 L CB -0.397 41.635 42.059 -0.044 0.000 0.899 19 L HN 0.082 nan 8.230 nan 0.000 0.433 20 I N -0.256 120.259 120.570 -0.091 0.000 2.233 20 I HA -0.232 3.941 4.170 0.004 0.000 0.243 20 I C 2.823 178.805 176.117 -0.224 0.000 1.093 20 I CA 1.062 62.291 61.300 -0.117 0.000 1.380 20 I CB -0.452 37.499 38.000 -0.081 0.000 1.067 20 I HN 0.169 nan 8.210 nan 0.000 0.413 21 A N 1.148 123.792 122.820 -0.294 0.000 1.908 21 A HA -0.193 4.129 4.320 0.004 0.000 0.218 21 A C 2.307 179.484 177.584 -0.678 0.000 1.181 21 A CA 1.556 53.184 52.037 -0.682 0.000 0.627 21 A CB -0.890 17.833 19.000 -0.462 0.000 0.818 21 A HN 0.365 nan 8.150 nan 0.000 0.445 22 I N -0.016 120.383 120.570 -0.284 0.000 2.118 22 I HA -0.317 3.856 4.170 0.004 0.000 0.241 22 I C 2.160 178.250 176.117 -0.044 0.000 1.070 22 I CA 1.702 62.932 61.300 -0.117 0.000 1.327 22 I CB -0.414 37.536 38.000 -0.083 0.000 1.034 22 I HN 0.312 nan 8.210 nan 0.000 0.405 23 N N 0.073 118.717 118.700 -0.094 0.000 2.216 23 N HA -0.190 4.553 4.740 0.004 0.000 0.183 23 N C 1.713 177.195 175.510 -0.047 0.000 1.017 23 N CA 0.855 53.880 53.050 -0.041 0.000 0.861 23 N CB -0.270 38.173 38.487 -0.072 0.000 0.986 23 N HN 0.422 nan 8.380 nan 0.000 0.428 24 Q N -0.572 119.127 119.800 -0.168 0.000 2.046 24 Q HA -0.130 4.212 4.340 0.004 0.000 0.200 24 Q C 1.194 177.137 176.000 -0.095 0.000 0.975 24 Q CA 1.198 56.865 55.803 -0.226 0.000 0.836 24 Q CB -0.087 28.503 28.738 -0.248 0.000 0.896 24 Q HN 0.325 nan 8.270 nan 0.000 0.428 25 Y N -0.497 119.811 120.300 0.014 0.000 2.242 25 Y HA -0.158 4.395 4.550 0.004 0.000 0.291 25 Y C 2.003 177.985 175.900 0.135 0.000 1.137 25 Y CA 0.469 58.652 58.100 0.139 0.000 1.181 25 Y CB -1.055 37.510 38.460 0.174 0.000 0.989 25 Y HN 0.197 nan 8.280 nan 0.000 0.527 26 F N -0.057 119.994 119.950 0.169 0.000 2.102 26 F HA -0.216 4.314 4.527 0.004 0.000 0.298 26 F C 2.306 178.165 175.800 0.098 0.000 1.105 26 F CA 1.160 59.243 58.000 0.140 0.000 1.239 26 F CB -0.468 38.576 39.000 0.073 0.000 0.991 26 F HN 0.046 nan 8.300 nan 0.000 0.474 27 L N -0.161 121.178 121.223 0.194 0.000 2.046 27 L HA -0.215 4.127 4.340 0.004 0.000 0.208 27 L C 2.277 179.142 176.870 -0.008 0.000 1.077 27 L CA 2.032 56.907 54.840 0.057 0.000 0.747 27 L CB -1.165 40.883 42.059 -0.019 0.000 0.896 27 L HN 0.236 nan 8.230 nan 0.000 0.432 28 H N -1.840 117.198 119.070 -0.053 0.000 2.353 28 H HA -0.155 4.404 4.556 0.004 0.000 0.300 28 H C 2.439 177.680 175.328 -0.146 0.000 1.090 28 H CA 1.079 56.972 56.048 -0.258 0.000 1.327 28 H CB 0.044 29.689 29.762 -0.196 0.000 1.383 28 H HN 0.461 nan 8.280 nan 0.000 0.508 29 S N 0.489 116.315 115.700 0.211 0.000 2.368 29 S HA -0.229 4.244 4.470 0.004 0.000 0.226 29 S C 2.165 176.788 174.600 0.038 0.000 1.044 29 S CA 1.579 59.897 58.200 0.197 0.000 1.062 29 S CB 0.001 63.214 63.200 0.022 0.000 0.931 29 S HN 0.237 nan 8.310 nan 0.000 0.440 30 R N 0.405 120.837 120.500 -0.113 0.000 2.148 30 R HA 0.277 4.620 4.340 0.004 0.000 0.223 30 R C 2.368 178.556 176.300 -0.186 0.000 1.088 30 R CA 1.172 57.196 56.100 -0.126 0.000 0.985 30 R CB -0.551 29.691 30.300 -0.097 0.000 0.880 30 R HN 0.518 nan 8.270 nan 0.000 0.451 31 M N -1.569 117.849 119.600 -0.303 0.000 2.099 31 M HA -0.179 4.304 4.480 0.004 0.000 0.262 31 M C 1.405 177.284 176.300 -0.701 0.000 1.067 31 M CA 1.379 56.262 55.300 -0.695 0.000 1.124 31 M CB -0.270 31.809 32.600 -0.868 0.000 1.353 31 M HN 0.173 nan 8.290 nan 0.000 0.410 32 W N 1.280 122.422 121.300 -0.264 0.000 2.358 32 W HA -0.126 4.536 4.660 0.003 0.000 0.303 32 W C 2.003 178.533 176.519 0.019 0.000 1.208 32 W CA 1.328 58.680 57.345 0.012 0.000 1.274 32 W CB -1.409 28.119 29.460 0.113 0.000 1.138 32 W HN 0.426 nan 8.180 nan 0.000 0.515 33 N N 0.135 118.930 118.700 0.158 0.000 2.166 33 N HA -0.204 4.538 4.740 0.004 0.000 0.186 33 N C 1.270 176.815 175.510 0.059 0.000 1.019 33 N CA 1.572 54.677 53.050 0.092 0.000 0.856 33 N CB -0.510 37.988 38.487 0.018 0.000 0.993 33 N HN 0.083 nan 8.380 nan 0.000 0.426 34 D N 0.050 120.422 120.400 -0.046 0.000 2.178 34 D HA -0.159 4.484 4.640 0.004 0.000 0.202 34 D C 1.112 177.455 176.300 0.071 0.000 0.974 34 D CA 0.828 54.791 54.000 -0.063 0.000 0.841 34 D CB 0.051 40.722 40.800 -0.215 0.000 0.953 34 D HN 0.270 nan 8.370 nan 0.000 0.478 35 W N 0.312 121.674 121.300 0.103 0.000 3.077 35 W HA 0.348 5.010 4.660 0.003 0.000 0.245 35 W C 1.717 178.294 176.519 0.097 0.000 1.316 35 W CA 1.016 58.424 57.345 0.105 0.000 1.537 35 W CB -0.516 29.033 29.460 0.148 0.000 1.131 35 W HN 0.261 nan 8.180 nan 0.000 0.695 36 G N 0.501 109.475 108.800 0.291 0.000 2.143 36 G HA2 -0.302 3.660 3.960 0.004 0.000 0.249 36 G HA3 -0.302 3.660 3.960 0.004 0.000 0.249 36 G C 0.109 175.112 174.900 0.171 0.000 0.981 36 G CA -0.173 45.041 45.100 0.190 0.000 0.665 36 G HN 0.188 nan 8.290 nan 0.000 0.528 37 L N 0.513 121.885 121.223 0.249 0.000 2.422 37 L HA 0.335 4.677 4.340 0.004 0.000 0.256 37 L C 1.699 178.643 176.870 0.123 0.000 1.202 37 L CA -0.376 54.566 54.840 0.170 0.000 1.119 37 L CB 0.420 42.629 42.059 0.250 0.000 1.383 37 L HN 0.107 nan 8.230 nan 0.000 0.411 38 K N 0.573 121.025 120.400 0.087 0.000 2.305 38 K HA -0.017 4.306 4.320 0.004 0.000 0.199 38 K C 1.905 178.538 176.600 0.055 0.000 1.047 38 K CA 0.434 56.769 56.287 0.080 0.000 0.976 38 K CB 0.291 32.837 32.500 0.077 0.000 0.765 38 K HN 0.354 nan 8.250 nan 0.000 0.474 39 R N 1.002 121.520 120.500 0.029 0.000 2.073 39 R HA 0.027 4.369 4.340 0.004 0.000 0.229 39 R C 2.145 178.474 176.300 0.047 0.000 1.120 39 R CA 0.786 56.905 56.100 0.031 0.000 0.967 39 R CB -0.084 30.201 30.300 -0.026 0.000 0.862 39 R HN 0.051 nan 8.270 nan 0.000 0.436 40 L N -0.748 120.436 121.223 -0.066 0.000 2.046 40 L HA -0.081 4.262 4.340 0.004 0.000 0.208 40 L C 2.456 179.294 176.870 -0.054 0.000 1.077 40 L CA 1.566 56.224 54.840 -0.302 0.000 0.747 40 L CB -0.645 40.791 42.059 -1.038 0.000 0.896 40 L HN 0.422 nan 8.230 nan 0.000 0.432 41 G N -0.741 108.129 108.800 0.116 0.000 2.440 41 G HA2 -0.271 3.692 3.960 0.004 0.000 0.218 41 G HA3 -0.271 3.692 3.960 0.004 0.000 0.218 41 G C 1.723 176.735 174.900 0.187 0.000 1.154 41 G CA 0.837 46.093 45.100 0.260 0.000 0.767 41 G HN 0.482 nan 8.290 nan 0.000 0.552 42 A N -0.178 122.720 122.820 0.129 0.000 1.898 42 A HA -0.078 4.245 4.320 0.004 0.000 0.216 42 A C 2.155 179.840 177.584 0.168 0.000 1.181 42 A CA 1.783 53.901 52.037 0.134 0.000 0.620 42 A CB -0.837 18.209 19.000 0.076 0.000 0.819 42 A HN 0.467 nan 8.150 nan 0.000 0.442 43 H N -0.307 118.787 119.070 0.040 0.000 2.387 43 H HA -0.146 4.412 4.556 0.004 0.000 0.299 43 H C 2.007 177.348 175.328 0.021 0.000 1.099 43 H CA 2.064 58.091 56.048 -0.036 0.000 1.315 43 H CB 0.030 29.717 29.762 -0.124 0.000 1.380 43 H HN 0.598 nan 8.280 nan 0.000 0.513 44 E N -0.189 120.173 120.200 0.270 0.000 2.208 44 E HA -0.166 4.187 4.350 0.004 0.000 0.193 44 E C 2.107 178.826 176.600 0.197 0.000 0.988 44 E CA 0.743 57.322 56.400 0.297 0.000 0.828 44 E CB -0.479 29.547 29.700 0.542 0.000 0.763 44 E HN 0.477 nan 8.360 nan 0.000 0.478 45 Y N 0.228 120.556 120.300 0.046 0.000 2.145 45 Y HA -0.263 4.290 4.550 0.005 0.000 0.286 45 Y C 2.259 178.164 175.900 0.008 0.000 1.145 45 Y CA 2.544 60.626 58.100 -0.029 0.000 1.148 45 Y CB -0.818 37.600 38.460 -0.069 0.000 0.981 45 Y HN 0.363 nan 8.280 nan 0.000 0.507 46 H N -0.391 118.551 119.070 -0.212 0.000 2.387 46 H HA -0.111 4.448 4.556 0.004 0.000 0.299 46 H C 1.913 177.026 175.328 -0.359 0.000 1.090 46 H CA 1.935 57.770 56.048 -0.354 0.000 1.332 46 H CB -0.013 29.546 29.762 -0.338 0.000 1.386 46 H HN 0.325 nan 8.280 nan 0.000 0.516 47 E N 0.278 120.296 120.200 -0.304 0.000 2.031 47 E HA -0.185 4.167 4.350 0.004 0.000 0.193 47 E C 2.494 179.002 176.600 -0.152 0.000 0.994 47 E CA 1.095 57.276 56.400 -0.366 0.000 0.800 47 E CB -0.688 28.744 29.700 -0.446 0.000 0.752 47 E HN 0.450 nan 8.360 nan 0.000 0.447 48 S N 0.564 116.284 115.700 0.033 0.000 2.374 48 S HA -0.151 4.322 4.470 0.004 0.000 0.227 48 S C 2.005 176.540 174.600 -0.108 0.000 1.037 48 S CA 0.878 59.144 58.200 0.110 0.000 1.024 48 S CB -0.123 63.221 63.200 0.241 0.000 0.861 48 S HN 0.116 nan 8.310 nan 0.000 0.456 49 I N 2.016 122.403 120.570 -0.304 0.000 2.208 49 I HA -0.151 4.022 4.170 0.004 0.000 0.245 49 I C 2.150 178.055 176.117 -0.353 0.000 1.097 49 I CA 1.486 62.576 61.300 -0.350 0.000 1.363 49 I CB -1.612 36.101 38.000 -0.477 0.000 1.051 49 I HN 0.316 nan 8.210 nan 0.000 0.413 50 D N 0.894 121.009 120.400 -0.476 0.000 2.116 50 D HA -0.196 4.447 4.640 0.004 0.000 0.193 50 D C 2.096 177.992 176.300 -0.675 0.000 0.998 50 D CA 1.223 54.883 54.000 -0.566 0.000 0.836 50 D CB -0.102 40.349 40.800 -0.582 0.000 0.951 50 D HN 0.348 nan 8.370 nan 0.000 0.449 51 E N 0.078 120.037 120.200 -0.400 0.000 2.106 51 E HA -0.103 4.249 4.350 0.004 0.000 0.192 51 E C 2.318 178.828 176.600 -0.149 0.000 0.984 51 E CA 0.417 56.679 56.400 -0.230 0.000 0.806 51 E CB -0.362 29.303 29.700 -0.057 0.000 0.750 51 E HN 0.422 nan 8.360 nan 0.000 0.458 52 M N 0.643 120.153 119.600 -0.150 0.000 2.108 52 M HA -0.183 4.300 4.480 0.004 0.000 0.261 52 M C 2.170 178.420 176.300 -0.085 0.000 1.066 52 M CA 1.578 56.817 55.300 -0.101 0.000 1.107 52 M CB -0.208 32.329 32.600 -0.104 0.000 1.356 52 M HN -0.023 nan 8.290 nan 0.000 0.406 53 K N -0.933 119.385 120.400 -0.136 0.000 2.097 53 K HA -0.129 4.193 4.320 0.004 0.000 0.205 53 K C 1.678 178.294 176.600 0.028 0.000 1.050 53 K CA 1.278 57.519 56.287 -0.076 0.000 0.938 53 K CB -0.363 32.072 32.500 -0.108 0.000 0.718 53 K HN 0.562 nan 8.250 nan 0.000 0.442 54 H N 0.306 119.355 119.070 -0.035 0.000 2.319 54 H HA -0.119 4.440 4.556 0.005 0.000 0.299 54 H C 2.261 177.580 175.328 -0.014 0.000 1.092 54 H CA 0.786 56.824 56.048 -0.017 0.000 1.302 54 H CB -0.017 29.740 29.762 -0.008 0.000 1.373 54 H HN 0.273 nan 8.280 nan 0.000 0.497 55 A N 1.017 123.902 122.820 0.109 0.000 1.908 55 A HA -0.269 4.053 4.320 0.004 0.000 0.218 55 A C 2.047 179.650 177.584 0.032 0.000 1.181 55 A CA 2.038 54.104 52.037 0.048 0.000 0.627 55 A CB -0.483 18.523 19.000 0.011 0.000 0.818 55 A HN 0.412 nan 8.150 nan 0.000 0.445 56 D N -0.544 119.869 120.400 0.023 0.000 2.092 56 D HA -0.159 4.484 4.640 0.004 0.000 0.193 56 D C 1.912 178.227 176.300 0.024 0.000 0.994 56 D CA 1.660 55.668 54.000 0.014 0.000 0.828 56 D CB -0.214 40.587 40.800 0.002 0.000 0.963 56 D HN 0.388 nan 8.370 nan 0.000 0.450 57 K N -0.480 119.942 120.400 0.037 0.000 2.103 57 K HA -0.041 4.281 4.320 0.004 0.000 0.207 57 K C 2.273 178.893 176.600 0.034 0.000 1.048 57 K CA 0.621 56.929 56.287 0.034 0.000 0.930 57 K CB -0.133 32.392 32.500 0.042 0.000 0.716 57 K HN 0.188 nan 8.250 nan 0.000 0.444 58 L N 0.210 121.455 121.223 0.037 0.000 2.056 58 L HA -0.173 4.169 4.340 0.004 0.000 0.207 58 L C 2.142 179.032 176.870 0.034 0.000 1.078 58 L CA 1.143 56.003 54.840 0.033 0.000 0.749 58 L CB -0.326 41.751 42.059 0.030 0.000 0.901 58 L HN 0.180 nan 8.230 nan 0.000 0.433 59 I N -0.438 120.149 120.570 0.029 0.000 2.252 59 I HA -0.260 3.913 4.170 0.004 0.000 0.245 59 I C 2.413 178.552 176.117 0.037 0.000 1.102 59 I CA 1.300 62.615 61.300 0.025 0.000 1.385 59 I CB -0.234 37.776 38.000 0.015 0.000 1.064 59 I HN 0.284 nan 8.210 nan 0.000 0.414 60 E N 0.334 120.557 120.200 0.039 0.000 2.072 60 E HA -0.252 4.101 4.350 0.004 0.000 0.191 60 E C 2.210 178.864 176.600 0.090 0.000 0.985 60 E CA 0.879 57.310 56.400 0.051 0.000 0.801 60 E CB -0.094 29.623 29.700 0.029 0.000 0.750 60 E HN 0.248 nan 8.360 nan 0.000 0.452 61 R N 1.310 121.861 120.500 0.084 0.000 2.081 61 R HA -0.093 4.249 4.340 0.004 0.000 0.235 61 R C 2.069 178.456 176.300 0.145 0.000 1.131 61 R CA 1.095 57.276 56.100 0.134 0.000 0.960 61 R CB -0.415 29.940 30.300 0.092 0.000 0.856 61 R HN 0.131 nan 8.270 nan 0.000 0.436 62 I N -0.003 120.617 120.570 0.082 0.000 2.163 62 I HA -0.292 3.880 4.170 0.004 0.000 0.243 62 I C 1.686 177.828 176.117 0.042 0.000 1.085 62 I CA 0.867 62.196 61.300 0.049 0.000 1.347 62 I CB -0.277 37.739 38.000 0.027 0.000 1.044 62 I HN 0.197 nan 8.210 nan 0.000 0.408 63 L N -0.148 121.112 121.223 0.061 0.000 2.046 63 L HA -0.224 4.118 4.340 0.004 0.000 0.208 63 L C 2.331 179.245 176.870 0.072 0.000 1.077 63 L CA 1.796 56.667 54.840 0.052 0.000 0.747 63 L CB -1.363 40.732 42.059 0.060 0.000 0.896 63 L HN 0.212 nan 8.230 nan 0.000 0.432 64 F N 0.312 120.262 119.950 -0.000 0.000 2.126 64 F HA -0.214 4.316 4.527 0.004 0.000 0.299 64 F C 2.021 177.821 175.800 0.001 0.000 1.096 64 F CA 1.484 59.486 58.000 0.002 0.000 1.255 64 F CB -0.375 38.628 39.000 0.005 0.000 0.997 64 F HN 0.009 nan 8.300 nan 0.000 0.479 65 L N 0.283 121.395 121.223 -0.185 0.000 2.650 65 L HA -0.022 4.321 4.340 0.004 0.000 0.235 65 L C 0.647 177.400 176.870 -0.196 0.000 1.149 65 L CA 0.767 55.444 54.840 -0.272 0.000 0.887 65 L CB -0.833 41.173 42.059 -0.089 0.000 1.021 65 L HN 0.209 nan 8.230 nan 0.000 0.441 66 E N -0.275 119.833 120.200 -0.153 0.000 2.868 66 E HA -0.156 4.197 4.350 0.004 0.000 0.278 66 E C 0.551 177.114 176.600 -0.063 0.000 1.009 66 E CA 0.673 57.012 56.400 -0.101 0.000 0.856 66 E CB -1.157 28.470 29.700 -0.123 0.000 1.428 66 E HN 0.577 nan 8.360 nan 0.000 0.423 67 G N -0.588 108.185 108.800 -0.045 0.000 2.557 67 G HA2 0.662 4.625 3.960 0.004 0.000 0.302 67 G HA3 0.662 4.625 3.960 0.004 0.000 0.302 67 G C -0.515 174.373 174.900 -0.021 0.000 1.311 67 G CA -0.834 44.246 45.100 -0.033 0.000 1.030 67 G HN 0.081 nan 8.290 nan 0.000 0.509 68 L N 1.428 122.639 121.223 -0.020 0.000 2.277 68 L HA 0.300 4.642 4.340 0.004 0.000 0.284 68 L C -2.220 174.643 176.870 -0.012 0.000 1.028 68 L CA -1.603 53.228 54.840 -0.015 0.000 0.835 68 L CB 1.958 44.006 42.059 -0.018 0.000 1.215 68 L HN 0.252 nan 8.230 nan 0.000 0.425 69 P HA 0.042 nan 4.420 nan 0.000 0.271 69 P C -0.664 176.630 177.300 -0.010 0.000 1.216 69 P CA -0.252 62.845 63.100 -0.005 0.000 0.771 69 P CB 0.494 32.195 31.700 0.001 0.000 0.864 70 N N 3.122 121.814 118.700 -0.012 0.000 2.469 70 N HA 0.132 4.875 4.740 0.004 0.000 0.239 70 N C -0.245 175.256 175.510 -0.016 0.000 1.053 70 N CA -0.070 52.971 53.050 -0.015 0.000 0.937 70 N CB -0.069 38.407 38.487 -0.018 0.000 1.163 70 N HN 0.179 nan 8.380 nan 0.000 0.509 71 L N 2.776 123.989 121.223 -0.017 0.000 2.808 71 L HA 0.258 4.601 4.340 0.004 0.000 0.246 71 L C 1.787 178.643 176.870 -0.023 0.000 1.153 71 L CA 0.169 54.996 54.840 -0.021 0.000 0.956 71 L CB 0.305 42.352 42.059 -0.021 0.000 1.270 71 L HN 0.477 nan 8.230 nan 0.000 0.528 72 Q N -0.024 119.764 119.800 -0.021 0.000 2.204 72 Q HA 0.029 4.372 4.340 0.004 0.000 0.198 72 Q C -0.073 175.914 176.000 -0.022 0.000 0.946 72 Q CA 0.995 56.785 55.803 -0.022 0.000 0.859 72 Q CB 0.403 29.129 28.738 -0.020 0.000 0.946 72 Q HN 0.227 nan 8.270 nan 0.000 0.474 73 D N 1.009 121.396 120.400 -0.022 0.000 2.365 73 D HA 0.184 4.826 4.640 0.004 0.000 0.237 73 D C -1.026 175.260 176.300 -0.024 0.000 1.190 73 D CA -0.176 53.811 54.000 -0.021 0.000 0.867 73 D CB 0.934 41.722 40.800 -0.020 0.000 1.050 73 D HN 0.139 nan 8.370 nan 0.000 0.491 74 L N 2.863 124.071 121.223 -0.025 0.000 2.265 74 L HA 0.503 4.846 4.340 0.004 0.000 0.289 74 L C 0.781 177.635 176.870 -0.026 0.000 1.033 74 L CA -0.296 54.526 54.840 -0.030 0.000 0.814 74 L CB 1.234 43.273 42.059 -0.034 0.000 1.203 74 L HN 0.348 nan 8.230 nan 0.000 0.423 75 G N 3.227 112.012 108.800 -0.025 0.000 2.527 75 G HA2 0.093 4.056 3.960 0.004 0.000 0.279 75 G HA3 0.093 4.056 3.960 0.004 0.000 0.279 75 G C -0.652 174.235 174.900 -0.022 0.000 1.374 75 G CA -0.559 44.529 45.100 -0.020 0.000 1.053 75 G HN 0.728 nan 8.290 nan 0.000 0.539 76 K N -0.738 119.653 120.400 -0.015 0.000 2.297 76 K HA 0.364 4.687 4.320 0.004 0.000 0.286 76 K C -0.516 176.073 176.600 -0.018 0.000 1.053 76 K CA -0.423 55.856 56.287 -0.013 0.000 0.940 76 K CB 0.592 33.091 32.500 -0.003 0.000 1.019 76 K HN 0.074 nan 8.250 nan 0.000 0.475 77 L N 5.235 126.442 121.223 -0.026 0.000 2.349 77 L HA 0.302 4.645 4.340 0.004 0.000 0.275 77 L C -0.347 176.516 176.870 -0.012 0.000 1.115 77 L CA 0.062 54.879 54.840 -0.038 0.000 0.820 77 L CB 0.847 42.871 42.059 -0.058 0.000 1.135 77 L HN 0.601 nan 8.230 nan 0.000 0.445 78 L N 5.100 126.326 121.223 0.005 0.000 2.314 78 L HA 0.375 4.717 4.340 0.004 0.000 0.275 78 L C -0.606 176.316 176.870 0.087 0.000 1.068 78 L CA -0.395 54.477 54.840 0.055 0.000 0.894 78 L CB 0.251 42.363 42.059 0.090 0.000 1.275 78 L HN 0.336 nan 8.230 nan 0.000 0.432 79 I N 2.356 122.971 120.570 0.075 0.000 2.315 79 I HA 0.374 4.547 4.170 0.004 0.000 0.291 79 I C 0.990 177.234 176.117 0.210 0.000 1.006 79 I CA -0.023 61.366 61.300 0.148 0.000 1.265 79 I CB 1.180 39.205 38.000 0.042 0.000 1.387 79 I HN 0.427 nan 8.210 nan 0.000 0.475 80 G N 5.214 114.197 108.800 0.305 0.000 2.535 80 G HA2 0.529 4.491 3.960 0.004 0.000 0.303 80 G HA3 0.529 4.491 3.960 0.004 0.000 0.303 80 G C 0.337 175.290 174.900 0.089 0.000 1.237 80 G CA -0.297 44.868 45.100 0.109 0.000 0.986 80 G HN 0.704 nan 8.290 nan 0.000 0.494 81 E N -1.374 118.880 120.200 0.090 0.000 2.630 81 E HA 0.127 4.479 4.350 0.004 0.000 0.218 81 E C -0.272 176.432 176.600 0.173 0.000 0.977 81 E CA -0.360 56.139 56.400 0.165 0.000 1.038 81 E CB 0.326 30.104 29.700 0.130 0.000 1.051 81 E HN 0.508 nan 8.360 nan 0.000 0.487 82 N N -0.275 118.476 118.700 0.085 0.000 2.774 82 N HA 0.040 4.783 4.740 0.004 0.000 0.264 82 N C 0.625 176.201 175.510 0.110 0.000 1.415 82 N CA -0.228 52.837 53.050 0.024 0.000 0.815 82 N CB 1.061 39.513 38.487 -0.058 0.000 1.514 82 N HN -0.144 nan 8.380 nan 0.000 0.523 83 T N -2.360 112.329 114.554 0.225 0.000 2.821 83 T HA -0.206 4.146 4.350 0.004 0.000 0.267 83 T C 1.444 176.315 174.700 0.285 0.000 1.046 83 T CA 1.826 64.240 62.100 0.523 0.000 1.139 83 T CB -0.366 68.987 68.868 0.808 0.000 0.871 83 T HN 0.578 nan 8.240 nan 0.000 0.454 84 Q N 0.591 120.460 119.800 0.115 0.000 2.084 84 Q HA -0.120 4.222 4.340 0.004 0.000 0.202 84 Q C 2.336 178.353 176.000 0.028 0.000 0.978 84 Q CA 2.047 57.866 55.803 0.028 0.000 0.844 84 Q CB -0.210 28.519 28.738 -0.015 0.000 0.898 84 Q HN 0.782 nan 8.270 nan 0.000 0.426 85 E N -0.678 119.539 120.200 0.028 0.000 2.107 85 E HA -0.173 4.180 4.350 0.004 0.000 0.191 85 E C 1.902 178.504 176.600 0.004 0.000 0.982 85 E CA 1.094 57.505 56.400 0.019 0.000 0.809 85 E CB 0.024 29.737 29.700 0.021 0.000 0.756 85 E HN 0.409 nan 8.360 nan 0.000 0.459 86 M N 0.158 119.713 119.600 -0.075 0.000 2.086 86 M HA -0.185 4.298 4.480 0.004 0.000 0.261 86 M C 2.251 178.542 176.300 -0.016 0.000 1.067 86 M CA 1.370 56.471 55.300 -0.333 0.000 1.116 86 M CB -0.247 31.819 32.600 -0.890 0.000 1.348 86 M HN 0.145 nan 8.290 nan 0.000 0.407 87 L N -0.404 120.906 121.223 0.146 0.000 2.042 87 L HA -0.245 4.097 4.340 0.004 0.000 0.210 87 L C 2.691 179.592 176.870 0.052 0.000 1.076 87 L CA 1.208 56.124 54.840 0.127 0.000 0.749 87 L CB -0.733 41.344 42.059 0.029 0.000 0.893 87 L HN 0.309 nan 8.230 nan 0.000 0.432 88 Q N -0.450 119.370 119.800 0.033 0.000 2.170 88 Q HA -0.174 4.169 4.340 0.004 0.000 0.203 88 Q C 2.261 178.302 176.000 0.069 0.000 0.976 88 Q CA 1.886 57.705 55.803 0.025 0.000 0.858 88 Q CB -0.428 28.317 28.738 0.012 0.000 0.907 88 Q HN 0.509 nan 8.270 nan 0.000 0.433 89 C N 0.447 119.817 119.300 0.116 0.000 2.457 89 C HA -0.047 4.416 4.460 0.004 0.000 0.278 89 C C 1.974 177.098 174.990 0.223 0.000 1.309 89 C CA 0.617 59.737 59.018 0.169 0.000 1.735 89 C CB -0.755 27.131 27.740 0.243 0.000 1.992 89 C HN 0.544 nan 8.230 nan 0.000 0.493 90 D N 0.759 121.324 120.400 0.274 0.000 2.144 90 D HA -0.095 4.547 4.640 0.004 0.000 0.199 90 D C 1.891 178.288 176.300 0.161 0.000 0.984 90 D CA 0.810 55.012 54.000 0.337 0.000 0.834 90 D CB -0.450 40.487 40.800 0.228 0.000 0.955 90 D HN 0.306 nan 8.370 nan 0.000 0.465 91 L N 1.203 122.463 121.223 0.062 0.000 2.056 91 L HA -0.079 4.264 4.340 0.004 0.000 0.207 91 L C 1.536 178.436 176.870 0.050 0.000 1.078 91 L CA 1.545 56.391 54.840 0.009 0.000 0.749 91 L CB -0.693 41.352 42.059 -0.024 0.000 0.901 91 L HN -0.112 nan 8.230 nan 0.000 0.433 92 N N -0.284 118.457 118.700 0.068 0.000 2.069 92 N HA -0.215 4.528 4.740 0.004 0.000 0.191 92 N C 1.839 177.402 175.510 0.088 0.000 1.031 92 N CA 1.613 54.704 53.050 0.069 0.000 0.852 92 N CB -0.604 37.922 38.487 0.066 0.000 1.018 92 N HN 0.268 nan 8.380 nan 0.000 0.423 93 L N 2.033 123.332 121.223 0.127 0.000 2.012 93 L HA -0.145 4.198 4.340 0.004 0.000 0.210 93 L C 2.121 179.076 176.870 0.143 0.000 1.073 93 L CA 1.738 56.659 54.840 0.135 0.000 0.748 93 L CB -0.563 41.606 42.059 0.183 0.000 0.891 93 L HN 0.081 nan 8.230 nan 0.000 0.431 94 E N -0.436 119.867 120.200 0.172 0.000 2.051 94 E HA -0.217 4.136 4.350 0.004 0.000 0.192 94 E C 2.333 178.998 176.600 0.108 0.000 0.991 94 E CA 1.478 57.977 56.400 0.166 0.000 0.799 94 E CB -0.484 29.296 29.700 0.133 0.000 0.748 94 E HN 0.496 nan 8.360 nan 0.000 0.449 95 L N 0.807 122.077 121.223 0.079 0.000 2.042 95 L HA -0.228 4.115 4.340 0.004 0.000 0.210 95 L C 2.567 179.472 176.870 0.058 0.000 1.076 95 L CA 1.331 56.206 54.840 0.059 0.000 0.749 95 L CB -0.481 41.604 42.059 0.044 0.000 0.893 95 L HN 0.071 nan 8.230 nan 0.000 0.432 96 K N 0.741 121.177 120.400 0.061 0.000 2.057 96 K HA -0.134 4.189 4.320 0.004 0.000 0.207 96 K C 1.996 178.632 176.600 0.059 0.000 1.049 96 K CA 1.676 57.996 56.287 0.055 0.000 0.931 96 K CB -0.411 32.120 32.500 0.051 0.000 0.714 96 K HN 0.221 nan 8.250 nan 0.000 0.440 97 A N -0.593 122.271 122.820 0.073 0.000 1.972 97 A HA -0.119 4.203 4.320 0.004 0.000 0.219 97 A C 2.331 179.953 177.584 0.062 0.000 1.169 97 A CA 2.148 54.229 52.037 0.073 0.000 0.635 97 A CB -0.995 18.066 19.000 0.101 0.000 0.810 97 A HN 0.445 nan 8.150 nan 0.000 0.446 98 T N -0.962 113.631 114.554 0.065 0.000 2.851 98 T HA -0.057 4.296 4.350 0.004 0.000 0.262 98 T C 2.012 176.736 174.700 0.040 0.000 1.043 98 T CA 1.662 63.794 62.100 0.053 0.000 1.140 98 T CB -0.139 68.765 68.868 0.061 0.000 0.872 98 T HN 0.599 nan 8.240 nan 0.000 0.446 99 K N 1.212 121.638 120.400 0.043 0.000 2.020 99 K HA -0.164 4.159 4.320 0.004 0.000 0.212 99 K C 1.788 178.412 176.600 0.040 0.000 1.050 99 K CA 2.140 58.451 56.287 0.039 0.000 0.929 99 K CB -0.316 32.209 32.500 0.041 0.000 0.714 99 K HN 0.169 nan 8.250 nan 0.000 0.443 100 D N 0.132 120.561 120.400 0.048 0.000 2.144 100 D HA -0.139 4.504 4.640 0.004 0.000 0.199 100 D C 1.815 178.135 176.300 0.034 0.000 0.984 100 D CA 0.727 54.763 54.000 0.060 0.000 0.834 100 D CB -0.126 40.714 40.800 0.067 0.000 0.955 100 D HN 0.126 nan 8.370 nan 0.000 0.465 101 L N 0.932 122.166 121.223 0.019 0.000 2.046 101 L HA -0.096 4.247 4.340 0.004 0.000 0.208 101 L C 2.310 179.163 176.870 -0.027 0.000 1.077 101 L CA 1.451 56.286 54.840 -0.008 0.000 0.747 101 L CB -0.754 41.304 42.059 -0.002 0.000 0.896 101 L HN 0.020 nan 8.230 nan 0.000 0.432 102 R N -0.552 119.944 120.500 -0.008 0.000 2.096 102 R HA -0.147 4.196 4.340 0.004 0.000 0.235 102 R C 2.026 178.307 176.300 -0.031 0.000 1.127 102 R CA 1.209 57.302 56.100 -0.011 0.000 0.968 102 R CB -0.205 30.099 30.300 0.008 0.000 0.861 102 R HN 0.508 nan 8.270 nan 0.000 0.440 103 E N 0.720 120.903 120.200 -0.028 0.000 2.077 103 E HA -0.158 4.195 4.350 0.004 0.000 0.193 103 E C 2.081 178.534 176.600 -0.244 0.000 0.989 103 E CA 1.146 57.523 56.400 -0.038 0.000 0.800 103 E CB -0.109 29.637 29.700 0.076 0.000 0.746 103 E HN 0.357 nan 8.360 nan 0.000 0.452 104 A N 1.133 123.724 122.820 -0.381 0.000 1.930 104 A HA -0.141 4.182 4.320 0.004 0.000 0.217 104 A C 2.155 179.560 177.584 -0.298 0.000 1.175 104 A CA 0.931 52.553 52.037 -0.692 0.000 0.627 104 A CB -0.470 18.309 19.000 -0.369 0.000 0.815 104 A HN 0.121 nan 8.150 nan 0.000 0.443 105 I N -0.703 119.780 120.570 -0.144 0.000 2.252 105 I HA -0.193 3.980 4.170 0.004 0.000 0.245 105 I C 2.364 178.462 176.117 -0.031 0.000 1.102 105 I CA 0.875 62.140 61.300 -0.058 0.000 1.385 105 I CB -0.207 37.779 38.000 -0.024 0.000 1.064 105 I HN 0.151 nan 8.210 nan 0.000 0.414 106 V N 0.338 120.230 119.914 -0.036 0.000 2.252 106 V HA -0.402 3.721 4.120 0.004 0.000 0.249 106 V C 2.421 178.501 176.094 -0.023 0.000 1.056 106 V CA 2.508 64.796 62.300 -0.019 0.000 1.022 106 V CB -0.896 30.917 31.823 -0.016 0.000 0.641 106 V HN 0.485 nan 8.190 nan 0.000 0.445 107 H N -1.263 117.741 119.070 -0.110 0.000 2.352 107 H HA -0.215 4.344 4.556 0.004 0.000 0.299 107 H C 2.329 177.611 175.328 -0.075 0.000 1.097 107 H CA 2.315 58.318 56.048 -0.074 0.000 1.311 107 H CB -0.126 29.611 29.762 -0.043 0.000 1.377 107 H HN 0.484 nan 8.280 nan 0.000 0.504 108 C N 0.204 119.549 119.300 0.075 0.000 2.425 108 C HA -0.099 4.364 4.460 0.004 0.000 0.277 108 C C 2.609 177.559 174.990 -0.066 0.000 1.280 108 C CA 1.259 60.283 59.018 0.010 0.000 1.744 108 C CB -0.607 27.127 27.740 -0.010 0.000 1.989 108 C HN 0.677 nan 8.230 nan 0.000 0.491 109 E N 1.437 121.624 120.200 -0.023 0.000 2.077 109 E HA -0.244 4.108 4.350 0.004 0.000 0.193 109 E C 2.270 178.870 176.600 0.000 0.000 0.989 109 E CA 1.831 58.244 56.400 0.021 0.000 0.800 109 E CB -0.471 29.280 29.700 0.084 0.000 0.746 109 E HN 0.815 nan 8.360 nan 0.000 0.452 110 Q N 0.048 119.804 119.800 -0.073 0.000 2.230 110 Q HA -0.075 4.268 4.340 0.004 0.000 0.202 110 Q C 1.653 177.474 176.000 -0.299 0.000 0.963 110 Q CA 1.633 57.352 55.803 -0.141 0.000 0.866 110 Q CB 0.004 28.622 28.738 -0.200 0.000 0.931 110 Q HN 0.316 nan 8.270 nan 0.000 0.452 111 V N -3.486 116.271 119.914 -0.261 0.000 3.596 111 V HA 0.175 4.298 4.120 0.004 0.000 0.289 111 V C -0.330 175.526 176.094 -0.396 0.000 1.336 111 V CA 0.114 62.203 62.300 -0.352 0.000 1.137 111 V CB -0.725 31.021 31.823 -0.127 0.000 0.966 111 V HN 0.466 nan 8.190 nan 0.000 0.428 112 H N -0.646 118.202 119.070 -0.370 0.000 3.109 112 H HA -0.142 4.417 4.556 0.004 0.000 0.245 112 H C 0.410 175.257 175.328 -0.803 0.000 1.187 112 H CA 1.037 56.599 56.048 -0.809 0.000 1.136 112 H CB -2.209 27.356 29.762 -0.328 0.000 1.243 112 H HN 0.705 nan 8.280 nan 0.000 0.328 113 D N 0.508 120.690 120.400 -0.363 0.000 2.608 113 D HA 0.074 4.716 4.640 0.004 0.000 0.224 113 D C 0.933 177.151 176.300 -0.136 0.000 1.123 113 D CA -0.158 53.740 54.000 -0.170 0.000 1.030 113 D CB -0.541 40.228 40.800 -0.051 0.000 1.093 113 D HN 0.288 nan 8.370 nan 0.000 0.497 114 Y N 0.533 120.883 120.300 0.083 0.000 2.293 114 Y HA -0.142 4.411 4.550 0.004 0.000 0.291 114 Y C 2.408 178.333 175.900 0.042 0.000 1.137 114 Y CA 0.336 58.469 58.100 0.056 0.000 1.202 114 Y CB -0.445 38.041 38.460 0.043 0.000 0.990 114 Y HN 0.161 nan 8.280 nan 0.000 0.537 115 V N -1.112 118.914 119.914 0.186 0.000 2.343 115 V HA -0.263 3.860 4.120 0.004 0.000 0.247 115 V C 2.220 178.364 176.094 0.083 0.000 1.051 115 V CA 2.138 64.507 62.300 0.115 0.000 1.036 115 V CB -0.841 31.040 31.823 0.097 0.000 0.654 115 V HN 0.333 nan 8.190 nan 0.000 0.451 116 S N -0.523 115.224 115.700 0.078 0.000 2.402 116 S HA -0.191 4.281 4.470 0.004 0.000 0.229 116 S C 2.074 176.697 174.600 0.040 0.000 1.021 116 S CA 1.607 59.839 58.200 0.054 0.000 0.974 116 S CB -0.357 62.870 63.200 0.045 0.000 0.800 116 S HN 0.620 nan 8.310 nan 0.000 0.484 117 R N 1.510 122.043 120.500 0.055 0.000 2.066 117 R HA -0.139 4.204 4.340 0.004 0.000 0.232 117 R C 1.860 178.190 176.300 0.050 0.000 1.131 117 R CA 1.878 58.011 56.100 0.055 0.000 0.955 117 R CB -0.506 29.852 30.300 0.098 0.000 0.851 117 R HN 0.213 nan 8.270 nan 0.000 0.432 118 D N 0.525 120.965 120.400 0.065 0.000 2.116 118 D HA -0.214 4.428 4.640 0.004 0.000 0.193 118 D C 1.950 178.261 176.300 0.019 0.000 0.998 118 D CA 1.267 55.293 54.000 0.043 0.000 0.836 118 D CB -0.173 40.654 40.800 0.046 0.000 0.951 118 D HN 0.228 nan 8.370 nan 0.000 0.449 119 L N 0.188 121.421 121.223 0.016 0.000 1.990 119 L HA -0.209 4.134 4.340 0.004 0.000 0.213 119 L C 2.317 179.171 176.870 -0.027 0.000 1.072 119 L CA 1.458 56.296 54.840 -0.002 0.000 0.755 119 L CB -0.516 41.547 42.059 0.006 0.000 0.889 119 L HN 0.228 nan 8.230 nan 0.000 0.432 120 L N -0.694 120.516 121.223 -0.021 0.000 2.156 120 L HA -0.208 4.134 4.340 0.004 0.000 0.208 120 L C 2.804 179.651 176.870 -0.038 0.000 1.095 120 L CA 0.797 55.614 54.840 -0.040 0.000 0.770 120 L CB -0.598 41.443 42.059 -0.030 0.000 0.914 120 L HN 0.072 nan 8.230 nan 0.000 0.439 121 K N -0.564 119.827 120.400 -0.015 0.000 2.057 121 K HA -0.155 4.168 4.320 0.004 0.000 0.207 121 K C 1.659 178.250 176.600 -0.015 0.000 1.049 121 K CA 1.420 57.703 56.287 -0.006 0.000 0.931 121 K CB -0.572 31.934 32.500 0.011 0.000 0.714 121 K HN 0.432 nan 8.250 nan 0.000 0.440 122 D N 0.312 120.699 120.400 -0.022 0.000 2.117 122 D HA -0.031 4.611 4.640 0.004 0.000 0.197 122 D C 1.853 178.112 176.300 -0.068 0.000 0.987 122 D CA 1.145 55.132 54.000 -0.022 0.000 0.829 122 D CB -0.232 40.560 40.800 -0.013 0.000 0.961 122 D HN 0.280 nan 8.370 nan 0.000 0.460 123 I N 0.363 120.843 120.570 -0.151 0.000 2.252 123 I HA -0.221 3.952 4.170 0.004 0.000 0.245 123 I C 2.313 178.326 176.117 -0.174 0.000 1.102 123 I CA 0.425 61.517 61.300 -0.347 0.000 1.385 123 I CB -0.085 37.677 38.000 -0.397 0.000 1.064 123 I HN 0.007 nan 8.210 nan 0.000 0.414 124 L N 1.123 122.299 121.223 -0.078 0.000 2.046 124 L HA -0.232 4.111 4.340 0.004 0.000 0.208 124 L C 2.407 179.290 176.870 0.023 0.000 1.077 124 L CA 1.982 56.813 54.840 -0.014 0.000 0.747 124 L CB -0.716 41.340 42.059 -0.005 0.000 0.896 124 L HN 0.266 nan 8.230 nan 0.000 0.432 125 E N -1.242 118.971 120.200 0.020 0.000 2.077 125 E HA -0.249 4.104 4.350 0.004 0.000 0.193 125 E C 2.265 178.913 176.600 0.079 0.000 0.989 125 E CA 1.307 57.735 56.400 0.047 0.000 0.800 125 E CB -0.252 29.471 29.700 0.039 0.000 0.746 125 E HN 0.572 nan 8.360 nan 0.000 0.452 126 S N -0.058 115.695 115.700 0.087 0.000 2.382 126 S HA -0.155 4.318 4.470 0.004 0.000 0.228 126 S C 1.723 176.442 174.600 0.197 0.000 1.027 126 S CA 1.258 59.553 58.200 0.159 0.000 0.991 126 S CB -0.273 63.086 63.200 0.264 0.000 0.823 126 S HN 0.293 nan 8.310 nan 0.000 0.469 127 E N 1.256 121.557 120.200 0.168 0.000 2.150 127 E HA -0.072 4.280 4.350 0.004 0.000 0.193 127 E C 2.047 178.760 176.600 0.189 0.000 0.985 127 E CA 0.862 57.389 56.400 0.211 0.000 0.814 127 E CB -0.440 29.357 29.700 0.162 0.000 0.752 127 E HN 0.723 nan 8.360 nan 0.000 0.466 128 E N 0.953 121.233 120.200 0.134 0.000 2.110 128 E HA -0.166 4.187 4.350 0.004 0.000 0.193 128 E C 1.931 178.616 176.600 0.142 0.000 0.988 128 E CA 0.779 57.248 56.400 0.115 0.000 0.804 128 E CB -0.037 29.711 29.700 0.081 0.000 0.745 128 E HN 0.407 nan 8.360 nan 0.000 0.458 129 E N -0.021 120.278 120.200 0.164 0.000 2.110 129 E HA -0.197 4.156 4.350 0.004 0.000 0.193 129 E C 2.062 178.837 176.600 0.291 0.000 0.988 129 E CA 0.764 57.280 56.400 0.193 0.000 0.804 129 E CB -0.225 29.577 29.700 0.170 0.000 0.745 129 E HN 0.431 nan 8.360 nan 0.000 0.458 130 H N 0.555 119.735 119.070 0.183 0.000 2.389 130 H HA -0.062 4.497 4.556 0.004 0.000 0.299 130 H C 2.207 177.669 175.328 0.222 0.000 1.081 130 H CA 0.840 57.024 56.048 0.226 0.000 1.345 130 H CB 0.169 30.048 29.762 0.195 0.000 1.393 130 H HN 0.097 nan 8.280 nan 0.000 0.520 131 I N 0.502 121.170 120.570 0.163 0.000 2.179 131 I HA -0.260 3.912 4.170 0.004 0.000 0.242 131 I C 2.368 178.513 176.117 0.046 0.000 1.088 131 I CA 1.479 62.806 61.300 0.046 0.000 1.357 131 I CB -0.265 37.770 38.000 0.058 0.000 1.051 131 I HN 0.321 nan 8.210 nan 0.000 0.409 132 D N 0.402 120.863 120.400 0.100 0.000 2.104 132 D HA -0.295 4.347 4.640 0.004 0.000 0.194 132 D C 2.120 178.473 176.300 0.088 0.000 0.994 132 D CA 1.531 55.581 54.000 0.084 0.000 0.830 132 D CB -0.262 40.603 40.800 0.109 0.000 0.959 132 D HN 0.382 nan 8.370 nan 0.000 0.452 133 Y N 0.305 120.646 120.300 0.067 0.000 2.128 133 Y HA -0.177 4.375 4.550 0.004 0.000 0.284 133 Y C 1.905 177.788 175.900 -0.028 0.000 1.154 133 Y CA 1.297 59.429 58.100 0.052 0.000 1.149 133 Y CB -0.480 38.090 38.460 0.184 0.000 0.976 133 Y HN 0.016 nan 8.280 nan 0.000 0.505 134 L N 0.899 121.970 121.223 -0.254 0.000 2.027 134 L HA -0.147 4.195 4.340 0.004 0.000 0.206 134 L C 2.356 179.042 176.870 -0.308 0.000 1.074 134 L CA 1.852 56.462 54.840 -0.383 0.000 0.745 134 L CB -1.376 40.543 42.059 -0.234 0.000 0.898 134 L HN 0.353 nan 8.230 nan 0.000 0.433 135 E N -1.184 118.906 120.200 -0.184 0.000 2.085 135 E HA -0.203 4.150 4.350 0.004 0.000 0.194 135 E C 1.933 178.429 176.600 -0.173 0.000 0.994 135 E CA 1.785 58.099 56.400 -0.143 0.000 0.801 135 E CB -0.228 29.424 29.700 -0.080 0.000 0.743 135 E HN 0.474 nan 8.360 nan 0.000 0.453 136 T N 1.604 116.052 114.554 -0.178 0.000 2.652 136 T HA -0.174 4.179 4.350 0.004 0.000 0.267 136 T C 1.825 176.380 174.700 -0.241 0.000 1.039 136 T CA 1.210 63.213 62.100 -0.161 0.000 1.153 136 T CB -0.179 68.627 68.868 -0.104 0.000 0.863 136 T HN 0.062 nan 8.240 nan 0.000 0.428 137 Q N 0.572 120.131 119.800 -0.402 0.000 2.096 137 Q HA -0.007 4.335 4.340 0.004 0.000 0.204 137 Q C 2.368 178.043 176.000 -0.542 0.000 0.982 137 Q CA 0.989 56.494 55.803 -0.496 0.000 0.850 137 Q CB -0.882 27.466 28.738 -0.649 0.000 0.901 137 Q HN 0.332 nan 8.270 nan 0.000 0.422 138 L N 0.052 121.043 121.223 -0.388 0.000 2.046 138 L HA -0.059 4.284 4.340 0.004 0.000 0.208 138 L C 2.248 178.971 176.870 -0.246 0.000 1.077 138 L CA 2.073 56.733 54.840 -0.300 0.000 0.747 138 L CB -1.553 40.385 42.059 -0.202 0.000 0.896 138 L HN 0.313 nan 8.230 nan 0.000 0.432 139 G N -1.251 107.431 108.800 -0.198 0.000 2.408 139 G HA2 -0.200 3.763 3.960 0.004 0.000 0.217 139 G HA3 -0.200 3.763 3.960 0.004 0.000 0.217 139 G C 1.741 176.557 174.900 -0.139 0.000 1.150 139 G CA 0.586 45.603 45.100 -0.138 0.000 0.776 139 G HN 0.355 nan 8.290 nan 0.000 0.542 140 L N -0.080 121.036 121.223 -0.178 0.000 2.109 140 L HA 0.080 4.423 4.340 0.004 0.000 0.207 140 L C 2.771 179.553 176.870 -0.147 0.000 1.086 140 L CA 0.410 55.186 54.840 -0.107 0.000 0.760 140 L CB -0.255 41.805 42.059 0.002 0.000 0.910 140 L HN 0.165 nan 8.230 nan 0.000 0.437 141 I N -0.597 119.757 120.570 -0.360 0.000 2.208 141 I HA -0.323 3.850 4.170 0.004 0.000 0.245 141 I C 2.664 178.699 176.117 -0.136 0.000 1.097 141 I CA 1.146 62.265 61.300 -0.303 0.000 1.363 141 I CB -0.228 37.521 38.000 -0.418 0.000 1.051 141 I HN 0.362 nan 8.210 nan 0.000 0.413 142 Q N 0.722 120.446 119.800 -0.128 0.000 2.119 142 Q HA -0.186 4.156 4.340 0.004 0.000 0.201 142 Q C 2.154 178.125 176.000 -0.049 0.000 0.972 142 Q CA 1.516 57.272 55.803 -0.078 0.000 0.847 142 Q CB -0.218 28.475 28.738 -0.075 0.000 0.903 142 Q HN 0.570 nan 8.270 nan 0.000 0.433 143 K N 0.147 120.521 120.400 -0.043 0.000 2.137 143 K HA -0.012 4.311 4.320 0.004 0.000 0.202 143 K C 2.064 178.663 176.600 -0.001 0.000 1.052 143 K CA 1.226 57.501 56.287 -0.019 0.000 0.961 143 K CB 0.226 32.717 32.500 -0.015 0.000 0.741 143 K HN 0.166 nan 8.250 nan 0.000 0.452 144 V N -2.464 117.460 119.914 0.015 0.000 3.644 144 V HA 0.365 4.487 4.120 0.004 0.000 0.267 144 V C 0.541 176.655 176.094 0.034 0.000 1.277 144 V CA 0.237 62.559 62.300 0.036 0.000 1.096 144 V CB -0.248 31.619 31.823 0.073 0.000 0.828 144 V HN 0.322 nan 8.190 nan 0.000 0.446 145 G N 0.285 109.097 108.800 0.020 0.000 2.719 145 G HA2 -0.110 3.852 3.960 0.004 0.000 0.686 145 G HA3 -0.110 3.852 3.960 0.004 0.000 0.686 145 G C -0.374 174.549 174.900 0.038 0.000 1.201 145 G CA -0.096 45.012 45.100 0.013 0.000 0.768 145 G HN 0.762 nan 8.290 nan 0.000 0.629 146 L N 0.687 121.921 121.223 0.017 0.000 2.017 146 L HA 0.066 4.409 4.340 0.004 0.000 0.208 146 L C 2.545 179.460 176.870 0.076 0.000 1.073 146 L CA 3.079 57.942 54.840 0.038 0.000 0.745 146 L CB -0.534 41.526 42.059 0.001 0.000 0.894 146 L HN 0.818 nan 8.230 nan 0.000 0.432 147 E N -0.603 119.620 120.200 0.037 0.000 2.077 147 E HA -0.217 4.136 4.350 0.004 0.000 0.193 147 E C 1.902 178.521 176.600 0.032 0.000 0.989 147 E CA 1.246 57.661 56.400 0.024 0.000 0.800 147 E CB -0.161 29.541 29.700 0.004 0.000 0.746 147 E HN 0.549 nan 8.360 nan 0.000 0.452 148 N N 0.303 119.028 118.700 0.043 0.000 2.120 148 N HA -0.177 4.566 4.740 0.004 0.000 0.188 148 N C 1.624 177.173 175.510 0.065 0.000 1.024 148 N CA 0.914 53.986 53.050 0.037 0.000 0.852 148 N CB -0.513 37.997 38.487 0.038 0.000 1.003 148 N HN 0.243 nan 8.380 nan 0.000 0.424 149 Y N 1.592 121.895 120.300 0.004 0.000 2.181 149 Y HA -0.084 4.468 4.550 0.004 0.000 0.288 149 Y C 2.121 178.071 175.900 0.084 0.000 1.146 149 Y CA 1.399 59.521 58.100 0.037 0.000 1.164 149 Y CB -0.308 38.132 38.460 -0.035 0.000 0.982 149 Y HN -0.009 nan 8.280 nan 0.000 0.515 150 L N 0.054 121.328 121.223 0.085 0.000 2.056 150 L HA -0.230 4.113 4.340 0.004 0.000 0.207 150 L C 2.650 179.481 176.870 -0.064 0.000 1.078 150 L CA 1.787 56.631 54.840 0.008 0.000 0.749 150 L CB -0.804 41.286 42.059 0.052 0.000 0.901 150 L HN 0.331 nan 8.230 nan 0.000 0.433 151 Q N 0.278 120.041 119.800 -0.062 0.000 2.077 151 Q HA -0.227 4.116 4.340 0.004 0.000 0.206 151 Q C 2.148 178.046 176.000 -0.170 0.000 0.989 151 Q CA 2.312 58.050 55.803 -0.108 0.000 0.853 151 Q CB -0.020 28.674 28.738 -0.075 0.000 0.907 151 Q HN 0.380 nan 8.270 nan 0.000 0.418 152 S N -0.338 115.256 115.700 -0.177 0.000 2.500 152 S HA -0.109 4.364 4.470 0.004 0.000 0.239 152 S C 0.407 174.671 174.600 -0.561 0.000 0.989 152 S CA 0.965 58.982 58.200 -0.306 0.000 0.951 152 S CB -0.147 62.879 63.200 -0.290 0.000 0.759 152 S HN 0.496 nan 8.310 nan 0.000 0.523 153 H N -0.871 117.997 119.070 -0.336 0.000 2.528 153 H HA 0.419 4.978 4.556 0.004 0.000 0.282 153 H C 1.373 176.576 175.328 -0.208 0.000 1.097 153 H CA -0.164 55.695 56.048 -0.314 0.000 1.121 153 H CB 0.071 29.541 29.762 -0.487 0.000 1.590 153 H HN 0.217 nan 8.280 nan 0.000 0.553 154 M N -0.432 119.063 119.600 -0.176 0.000 2.098 154 M HA -0.002 4.481 4.480 0.004 0.000 0.262 154 M C 0.006 176.232 176.300 -0.123 0.000 1.072 154 M CA 1.595 56.772 55.300 -0.206 0.000 1.133 154 M CB 0.299 32.633 32.600 -0.442 0.000 1.344 154 M HN 0.330 nan 8.290 nan 0.000 0.414 155 H N 0.398 119.432 119.070 -0.061 0.000 2.459 155 H HA 0.248 4.806 4.556 0.004 0.000 0.332 155 H C -0.594 174.694 175.328 -0.067 0.000 1.094 155 H CA -0.963 55.055 56.048 -0.050 0.000 1.224 155 H CB 1.081 30.813 29.762 -0.051 0.000 1.449 155 H HN 0.248 nan 8.280 nan 0.000 0.484 156 E N 0.000 120.252 120.200 0.086 0.000 2.725 156 E HA 0.000 4.353 4.350 0.004 0.000 0.291 156 E CA 0.000 56.412 56.400 0.021 0.000 0.976 156 E CB 0.000 29.709 29.700 0.015 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440