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 3ise_1_D DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.878 174.900 -0.036 0.000 0.946 3 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 4 D N 0.953 121.348 120.400 -0.008 0.000 2.264 4 D HA 0.197 4.837 4.640 -0.000 0.000 0.250 4 D C 1.075 177.394 176.300 0.031 0.000 1.113 4 D CA -0.494 53.516 54.000 0.016 0.000 0.871 4 D CB 1.808 42.631 40.800 0.038 0.000 1.167 4 D HN 0.391 nan 8.370 nan 0.000 0.447 5 K N 2.846 123.256 120.400 0.016 0.000 2.209 5 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 5 K C 1.233 177.816 176.600 -0.027 0.000 1.048 5 K CA 1.107 57.389 56.287 -0.008 0.000 0.940 5 K CB 0.321 32.810 32.500 -0.018 0.000 0.729 5 K HN 0.241 nan 8.250 nan 0.000 0.451 6 K N -0.271 120.120 120.400 -0.014 0.000 2.186 6 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 6 K C 1.808 178.329 176.600 -0.131 0.000 1.052 6 K CA 0.415 56.593 56.287 -0.180 0.000 0.965 6 K CB 0.053 32.307 32.500 -0.410 0.000 0.746 6 K HN -0.111 nan 8.250 nan 0.000 0.457 7 V N 1.530 121.503 119.914 0.098 0.000 2.287 7 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 7 V C 2.024 178.177 176.094 0.098 0.000 1.053 7 V CA 1.823 64.236 62.300 0.189 0.000 1.027 7 V CB -0.391 31.538 31.823 0.178 0.000 0.646 7 V HN 0.267 nan 8.190 nan 0.000 0.447 8 I N -0.712 119.882 120.570 0.040 0.000 2.286 8 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 8 I C 2.608 178.717 176.117 -0.013 0.000 1.115 8 I CA 1.491 62.801 61.300 0.016 0.000 1.392 8 I CB -0.362 37.636 38.000 -0.003 0.000 1.065 8 I HN 0.368 nan 8.210 nan 0.000 0.418 9 Q N -0.283 119.475 119.800 -0.070 0.000 2.119 9 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 9 Q C 2.275 178.198 176.000 -0.128 0.000 0.972 9 Q CA 1.236 56.962 55.803 -0.128 0.000 0.847 9 Q CB -0.053 28.551 28.738 -0.222 0.000 0.903 9 Q HN 0.549 nan 8.270 nan 0.000 0.433 10 H N 0.153 119.177 119.070 -0.077 0.000 2.321 10 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 10 H C 2.152 177.467 175.328 -0.021 0.000 1.087 10 H CA 1.348 57.363 56.048 -0.055 0.000 1.319 10 H CB -0.123 29.605 29.762 -0.057 0.000 1.379 10 H HN 0.243 nan 8.280 nan 0.000 0.501 11 L N 0.443 121.734 121.223 0.114 0.000 2.046 11 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 11 L C 2.369 179.266 176.870 0.046 0.000 1.077 11 L CA 0.864 55.748 54.840 0.074 0.000 0.747 11 L CB -0.419 41.678 42.059 0.064 0.000 0.896 11 L HN 0.198 nan 8.230 nan 0.000 0.432 12 N N 0.312 119.026 118.700 0.023 0.000 2.289 12 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 12 N C 1.803 177.316 175.510 0.005 0.000 1.016 12 N CA 1.147 54.202 53.050 0.007 0.000 0.872 12 N CB 0.010 38.491 38.487 -0.011 0.000 0.973 12 N HN 0.344 nan 8.380 nan 0.000 0.433 13 K N 0.609 121.013 120.400 0.007 0.000 2.031 13 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 13 K C 1.794 178.412 176.600 0.029 0.000 1.049 13 K CA 0.692 56.984 56.287 0.010 0.000 0.939 13 K CB 0.088 32.593 32.500 0.008 0.000 0.717 13 K HN -0.049 nan 8.250 nan 0.000 0.438 14 I N 1.718 122.316 120.570 0.047 0.000 2.264 14 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 14 I C 2.308 178.447 176.117 0.036 0.000 1.111 14 I CA 0.901 62.227 61.300 0.044 0.000 1.382 14 I CB -1.309 36.717 38.000 0.043 0.000 1.060 14 I HN 0.281 nan 8.210 nan 0.000 0.418 15 L N 1.686 122.928 121.223 0.032 0.000 2.083 15 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 15 L C 2.292 179.170 176.870 0.013 0.000 1.083 15 L CA 2.125 56.981 54.840 0.027 0.000 0.752 15 L CB -1.253 40.819 42.059 0.022 0.000 0.899 15 L HN 0.209 nan 8.230 nan 0.000 0.433 16 G N -1.191 107.613 108.800 0.007 0.000 2.464 16 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 16 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 16 G C 1.399 176.294 174.900 -0.008 0.000 1.138 16 G CA 0.501 45.598 45.100 -0.005 0.000 0.793 16 G HN 0.417 nan 8.290 nan 0.000 0.539 17 N N 0.709 119.412 118.700 0.005 0.000 2.171 17 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 17 N C 2.124 177.633 175.510 -0.001 0.000 1.021 17 N CA 0.667 53.721 53.050 0.007 0.000 0.854 17 N CB -0.123 38.381 38.487 0.029 0.000 0.994 17 N HN 0.224 nan 8.380 nan 0.000 0.426 18 E N 0.897 121.108 120.200 0.019 0.000 2.106 18 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 18 E C 2.149 178.732 176.600 -0.028 0.000 0.984 18 E CA 0.405 56.820 56.400 0.025 0.000 0.806 18 E CB -0.212 29.532 29.700 0.074 0.000 0.750 18 E HN 0.391 nan 8.360 nan 0.000 0.458 19 L N 0.424 121.629 121.223 -0.030 0.000 2.141 19 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 19 L C 2.501 179.321 176.870 -0.083 0.000 1.094 19 L CA 0.743 55.552 54.840 -0.051 0.000 0.763 19 L CB -0.381 41.655 42.059 -0.039 0.000 0.908 19 L HN 0.081 nan 8.230 nan 0.000 0.437 20 I N -0.059 120.460 120.570 -0.085 0.000 2.202 20 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 20 I C 2.840 178.835 176.117 -0.204 0.000 1.091 20 I CA 1.121 62.355 61.300 -0.110 0.000 1.368 20 I CB -0.437 37.516 38.000 -0.078 0.000 1.058 20 I HN 0.184 nan 8.210 nan 0.000 0.410 21 A N 1.260 123.916 122.820 -0.274 0.000 1.877 21 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 21 A C 2.290 179.465 177.584 -0.682 0.000 1.186 21 A CA 1.448 53.094 52.037 -0.650 0.000 0.620 21 A CB -0.869 17.814 19.000 -0.529 0.000 0.822 21 A HN 0.343 nan 8.150 nan 0.000 0.443 22 I N 0.160 120.555 120.570 -0.292 0.000 2.074 22 I HA -0.384 3.786 4.170 -0.000 0.000 0.238 22 I C 2.193 178.276 176.117 -0.056 0.000 1.037 22 I CA 1.976 63.204 61.300 -0.120 0.000 1.301 22 I CB -0.631 37.326 38.000 -0.070 0.000 1.016 22 I HN 0.323 nan 8.210 nan 0.000 0.400 23 N N 0.206 118.849 118.700 -0.094 0.000 2.223 23 N HA -0.232 4.508 4.740 -0.000 0.000 0.185 23 N C 1.716 177.191 175.510 -0.059 0.000 1.016 23 N CA 1.051 54.066 53.050 -0.057 0.000 0.863 23 N CB -0.339 38.096 38.487 -0.086 0.000 0.983 23 N HN 0.479 nan 8.380 nan 0.000 0.429 24 Q N -0.760 118.939 119.800 -0.168 0.000 2.083 24 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 24 Q C 1.129 177.069 176.000 -0.101 0.000 0.969 24 Q CA 1.051 56.719 55.803 -0.225 0.000 0.838 24 Q CB -0.035 28.558 28.738 -0.241 0.000 0.900 24 Q HN 0.352 nan 8.270 nan 0.000 0.436 25 Y N -0.704 119.600 120.300 0.008 0.000 2.263 25 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 25 Y C 1.925 177.884 175.900 0.099 0.000 1.130 25 Y CA 0.304 58.471 58.100 0.112 0.000 1.179 25 Y CB -0.886 37.661 38.460 0.145 0.000 0.998 25 Y HN 0.183 nan 8.280 nan 0.000 0.532 26 F N -0.181 119.849 119.950 0.133 0.000 2.134 26 F HA -0.181 4.346 4.527 0.000 0.000 0.299 26 F C 2.237 178.069 175.800 0.054 0.000 1.097 26 F CA 0.985 59.040 58.000 0.092 0.000 1.264 26 F CB -0.450 38.569 39.000 0.030 0.000 1.001 26 F HN 0.036 nan 8.300 nan 0.000 0.479 27 L N -0.202 121.150 121.223 0.214 0.000 2.056 27 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 27 L C 2.294 179.156 176.870 -0.013 0.000 1.078 27 L CA 2.016 56.897 54.840 0.068 0.000 0.749 27 L CB -1.181 40.859 42.059 -0.032 0.000 0.901 27 L HN 0.217 nan 8.230 nan 0.000 0.433 28 H N -1.861 117.178 119.070 -0.052 0.000 2.352 28 H HA -0.166 4.390 4.556 0.000 0.000 0.299 28 H C 2.451 177.676 175.328 -0.172 0.000 1.097 28 H CA 1.215 57.102 56.048 -0.268 0.000 1.311 28 H CB 0.039 29.656 29.762 -0.241 0.000 1.377 28 H HN 0.445 nan 8.280 nan 0.000 0.504 29 S N 0.362 116.164 115.700 0.170 0.000 2.353 29 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 29 S C 2.174 176.796 174.600 0.037 0.000 1.035 29 S CA 1.346 59.646 58.200 0.166 0.000 1.025 29 S CB 0.020 63.197 63.200 -0.038 0.000 0.902 29 S HN 0.217 nan 8.310 nan 0.000 0.440 30 R N 0.603 121.062 120.500 -0.068 0.000 2.148 30 R HA 0.225 4.565 4.340 -0.000 0.000 0.227 30 R C 2.307 178.514 176.300 -0.155 0.000 1.103 30 R CA 1.205 57.263 56.100 -0.071 0.000 0.983 30 R CB -0.751 29.552 30.300 0.005 0.000 0.874 30 R HN 0.531 nan 8.270 nan 0.000 0.451 31 M N -1.722 117.713 119.600 -0.276 0.000 2.099 31 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 31 M C 1.525 177.373 176.300 -0.753 0.000 1.067 31 M CA 1.347 56.255 55.300 -0.654 0.000 1.124 31 M CB -0.289 31.818 32.600 -0.822 0.000 1.353 31 M HN 0.149 nan 8.290 nan 0.000 0.410 32 W N 1.357 122.419 121.300 -0.396 0.000 2.342 32 W HA -0.136 4.524 4.660 -0.000 0.000 0.297 32 W C 1.964 178.449 176.519 -0.056 0.000 1.213 32 W CA 1.360 58.630 57.345 -0.126 0.000 1.251 32 W CB -1.349 28.125 29.460 0.024 0.000 1.136 32 W HN 0.430 nan 8.180 nan 0.000 0.526 33 N N 0.107 118.881 118.700 0.124 0.000 2.142 33 N HA -0.202 4.537 4.740 -0.000 0.000 0.186 33 N C 1.322 176.860 175.510 0.047 0.000 1.023 33 N CA 1.533 54.626 53.050 0.072 0.000 0.852 33 N CB -0.567 37.928 38.487 0.013 0.000 0.998 33 N HN -0.003 nan 8.380 nan 0.000 0.424 34 D N 0.225 120.598 120.400 -0.045 0.000 2.158 34 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 34 D C 1.042 177.418 176.300 0.126 0.000 0.995 34 D CA 1.051 55.033 54.000 -0.031 0.000 0.846 34 D CB 0.010 40.712 40.800 -0.164 0.000 0.941 34 D HN 0.312 nan 8.370 nan 0.000 0.456 35 W N 0.159 121.522 121.300 0.105 0.000 3.047 35 W HA 0.377 5.037 4.660 0.000 0.000 0.250 35 W C 1.692 178.265 176.519 0.090 0.000 1.314 35 W CA 0.914 58.321 57.345 0.103 0.000 1.540 35 W CB -0.757 28.792 29.460 0.148 0.000 1.127 35 W HN 0.244 nan 8.180 nan 0.000 0.679 36 G N 0.809 109.772 108.800 0.272 0.000 2.147 36 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 36 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 36 G C 0.030 175.009 174.900 0.131 0.000 1.005 36 G CA -0.192 45.006 45.100 0.163 0.000 0.713 36 G HN 0.214 nan 8.290 nan 0.000 0.515 37 L N 0.113 121.457 121.223 0.201 0.000 2.512 37 L HA 0.337 4.677 4.340 -0.000 0.000 0.247 37 L C 1.725 178.627 176.870 0.053 0.000 1.204 37 L CA -0.409 54.497 54.840 0.109 0.000 1.153 37 L CB 0.460 42.621 42.059 0.170 0.000 1.415 37 L HN 0.116 nan 8.230 nan 0.000 0.406 38 K N 0.349 120.771 120.400 0.037 0.000 2.366 38 K HA -0.052 4.268 4.320 -0.000 0.000 0.198 38 K C 1.976 178.588 176.600 0.020 0.000 1.044 38 K CA 0.521 56.833 56.287 0.041 0.000 0.973 38 K CB 0.198 32.727 32.500 0.048 0.000 0.767 38 K HN 0.364 nan 8.250 nan 0.000 0.475 39 R N 0.845 121.342 120.500 -0.004 0.000 2.119 39 R HA 0.025 4.365 4.340 -0.000 0.000 0.222 39 R C 1.980 178.297 176.300 0.029 0.000 1.088 39 R CA 0.572 56.676 56.100 0.006 0.000 0.984 39 R CB 0.066 30.326 30.300 -0.066 0.000 0.884 39 R HN 0.090 nan 8.270 nan 0.000 0.447 40 L N -0.547 120.621 121.223 -0.093 0.000 2.023 40 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 40 L C 2.523 179.344 176.870 -0.081 0.000 1.073 40 L CA 1.352 55.995 54.840 -0.328 0.000 0.745 40 L CB -0.777 40.608 42.059 -1.123 0.000 0.900 40 L HN 0.382 nan 8.230 nan 0.000 0.435 41 G N -0.092 108.750 108.800 0.070 0.000 2.574 41 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.220 41 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.220 41 G C 1.699 176.674 174.900 0.125 0.000 1.173 41 G CA 1.220 46.438 45.100 0.197 0.000 0.772 41 G HN 0.502 nan 8.290 nan 0.000 0.585 42 A N 0.118 122.989 122.820 0.085 0.000 1.877 42 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 42 A C 2.110 179.830 177.584 0.227 0.000 1.186 42 A CA 2.087 54.190 52.037 0.110 0.000 0.620 42 A CB -0.879 18.192 19.000 0.119 0.000 0.822 42 A HN 0.601 nan 8.150 nan 0.000 0.443 43 H N -0.787 118.340 119.070 0.095 0.000 2.387 43 H HA -0.144 4.412 4.556 0.000 0.000 0.299 43 H C 2.027 177.359 175.328 0.006 0.000 1.099 43 H CA 2.053 58.116 56.048 0.025 0.000 1.315 43 H CB 0.056 29.746 29.762 -0.119 0.000 1.380 43 H HN 0.549 nan 8.280 nan 0.000 0.513 44 E N -0.721 119.603 120.200 0.207 0.000 2.112 44 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 44 E C 1.911 178.568 176.600 0.095 0.000 0.979 44 E CA 0.844 57.369 56.400 0.208 0.000 0.814 44 E CB -0.475 29.506 29.700 0.468 0.000 0.762 44 E HN 0.631 nan 8.360 nan 0.000 0.460 45 Y N 0.224 120.460 120.300 -0.108 0.000 2.193 45 Y HA -0.283 4.267 4.550 -0.000 0.000 0.285 45 Y C 1.726 177.456 175.900 -0.283 0.000 1.166 45 Y CA 2.498 60.426 58.100 -0.286 0.000 1.181 45 Y CB -0.315 37.900 38.460 -0.408 0.000 0.976 45 Y HN 0.249 nan 8.280 nan 0.000 0.520 46 H N -0.512 118.482 119.070 -0.125 0.000 2.428 46 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 46 H C 2.067 177.214 175.328 -0.302 0.000 1.062 46 H CA 1.236 57.128 56.048 -0.260 0.000 1.350 46 H CB 0.109 29.728 29.762 -0.239 0.000 1.403 46 H HN 0.313 nan 8.280 nan 0.000 0.533 47 E N 0.266 120.336 120.200 -0.215 0.000 2.051 47 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 47 E C 2.374 178.972 176.600 -0.003 0.000 0.991 47 E CA 0.960 57.214 56.400 -0.243 0.000 0.799 47 E CB -0.479 28.948 29.700 -0.455 0.000 0.748 47 E HN 0.276 nan 8.360 nan 0.000 0.449 48 S N 0.617 116.354 115.700 0.060 0.000 2.365 48 S HA -0.157 4.313 4.470 -0.000 0.000 0.221 48 S C 2.031 176.599 174.600 -0.053 0.000 1.037 48 S CA 1.154 59.420 58.200 0.110 0.000 1.060 48 S CB -0.198 63.069 63.200 0.112 0.000 0.974 48 S HN 0.125 nan 8.310 nan 0.000 0.427 49 I N 2.111 122.541 120.570 -0.232 0.000 2.185 49 I HA -0.217 3.953 4.170 -0.000 0.000 0.246 49 I C 2.040 178.046 176.117 -0.184 0.000 1.088 49 I CA 1.764 62.923 61.300 -0.236 0.000 1.347 49 I CB -1.685 36.115 38.000 -0.334 0.000 1.041 49 I HN 0.339 nan 8.210 nan 0.000 0.415 50 D N 0.574 120.857 120.400 -0.195 0.000 2.144 50 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 50 D C 2.175 178.186 176.300 -0.482 0.000 0.978 50 D CA 0.868 54.682 54.000 -0.309 0.000 0.833 50 D CB -0.106 40.539 40.800 -0.258 0.000 0.961 50 D HN 0.379 nan 8.370 nan 0.000 0.470 51 E N -0.047 120.031 120.200 -0.204 0.000 2.208 51 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 51 E C 2.143 178.698 176.600 -0.075 0.000 0.988 51 E CA 0.365 56.716 56.400 -0.081 0.000 0.828 51 E CB -0.133 29.609 29.700 0.070 0.000 0.763 51 E HN 0.446 nan 8.360 nan 0.000 0.478 52 M N 0.347 119.891 119.600 -0.092 0.000 2.296 52 M HA -0.113 4.367 4.480 -0.000 0.000 0.265 52 M C 1.909 178.171 176.300 -0.063 0.000 1.064 52 M CA 1.323 56.585 55.300 -0.064 0.000 1.109 52 M CB -0.252 32.308 32.600 -0.066 0.000 1.396 52 M HN -0.078 nan 8.290 nan 0.000 0.430 53 K N -0.694 119.632 120.400 -0.123 0.000 2.243 53 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 53 K C 1.569 178.175 176.600 0.010 0.000 1.051 53 K CA 0.827 57.067 56.287 -0.079 0.000 0.970 53 K CB -0.143 32.289 32.500 -0.113 0.000 0.755 53 K HN 0.492 nan 8.250 nan 0.000 0.465 54 H N 0.033 119.111 119.070 0.013 0.000 2.389 54 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 54 H C 2.126 177.465 175.328 0.017 0.000 1.081 54 H CA 0.733 56.794 56.048 0.021 0.000 1.345 54 H CB 0.124 29.905 29.762 0.032 0.000 1.393 54 H HN 0.243 nan 8.280 nan 0.000 0.520 55 A N 0.923 123.817 122.820 0.122 0.000 1.898 55 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 55 A C 2.008 179.623 177.584 0.053 0.000 1.181 55 A CA 1.883 53.961 52.037 0.068 0.000 0.620 55 A CB -0.354 18.664 19.000 0.030 0.000 0.819 55 A HN 0.392 nan 8.150 nan 0.000 0.442 56 D N -0.342 120.082 120.400 0.041 0.000 2.117 56 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 56 D C 1.885 178.210 176.300 0.043 0.000 0.987 56 D CA 1.297 55.316 54.000 0.030 0.000 0.829 56 D CB -0.075 40.734 40.800 0.015 0.000 0.961 56 D HN 0.194 nan 8.370 nan 0.000 0.460 57 K N 0.054 120.490 120.400 0.061 0.000 2.057 57 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 57 K C 2.428 179.064 176.600 0.060 0.000 1.049 57 K CA 0.483 56.807 56.287 0.061 0.000 0.931 57 K CB -0.584 31.964 32.500 0.080 0.000 0.714 57 K HN 0.313 nan 8.250 nan 0.000 0.440 58 L N 0.659 121.921 121.223 0.065 0.000 1.989 58 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 58 L C 2.488 179.391 176.870 0.056 0.000 1.071 58 L CA 1.190 56.066 54.840 0.059 0.000 0.749 58 L CB -0.522 41.571 42.059 0.056 0.000 0.890 58 L HN 0.096 nan 8.230 nan 0.000 0.431 59 I N -0.251 120.348 120.570 0.047 0.000 2.194 59 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 59 I C 2.481 178.630 176.117 0.053 0.000 1.093 59 I CA 1.541 62.866 61.300 0.041 0.000 1.355 59 I CB -0.422 37.595 38.000 0.030 0.000 1.046 59 I HN 0.337 nan 8.210 nan 0.000 0.413 60 E N 0.224 120.457 120.200 0.056 0.000 2.110 60 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 60 E C 2.228 178.893 176.600 0.109 0.000 0.988 60 E CA 0.914 57.355 56.400 0.067 0.000 0.804 60 E CB -0.124 29.603 29.700 0.045 0.000 0.745 60 E HN 0.248 nan 8.360 nan 0.000 0.458 61 R N 1.388 121.950 120.500 0.104 0.000 2.075 61 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 61 R C 2.012 178.409 176.300 0.162 0.000 1.126 61 R CA 1.165 57.355 56.100 0.149 0.000 0.963 61 R CB -0.530 29.835 30.300 0.109 0.000 0.858 61 R HN 0.157 nan 8.270 nan 0.000 0.435 62 I N 0.068 120.698 120.570 0.099 0.000 2.142 62 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 62 I C 1.608 177.760 176.117 0.058 0.000 1.078 62 I CA 0.806 62.145 61.300 0.066 0.000 1.343 62 I CB -0.314 37.711 38.000 0.043 0.000 1.046 62 I HN 0.148 nan 8.210 nan 0.000 0.405 63 L N -0.039 121.227 121.223 0.072 0.000 2.187 63 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 63 L C 2.270 179.193 176.870 0.088 0.000 1.100 63 L CA 1.888 56.767 54.840 0.065 0.000 0.765 63 L CB -1.403 40.699 42.059 0.073 0.000 0.904 63 L HN 0.278 nan 8.230 nan 0.000 0.437 64 F N -0.478 119.479 119.950 0.011 0.000 2.335 64 F HA -0.004 4.522 4.527 -0.000 0.000 0.296 64 F C 1.859 177.666 175.800 0.011 0.000 1.091 64 F CA 0.762 58.769 58.000 0.011 0.000 1.399 64 F CB -0.107 38.901 39.000 0.014 0.000 1.067 64 F HN -0.068 nan 8.300 nan 0.000 0.520 65 L N 0.750 121.824 121.223 -0.247 0.000 2.660 65 L HA 0.036 4.376 4.340 -0.000 0.000 0.238 65 L C 0.534 177.283 176.870 -0.201 0.000 1.161 65 L CA 0.605 55.267 54.840 -0.298 0.000 0.937 65 L CB -1.064 40.947 42.059 -0.079 0.000 1.122 65 L HN 0.246 nan 8.230 nan 0.000 0.435 66 E N -0.205 119.890 120.200 -0.174 0.000 2.722 66 E HA -0.185 4.165 4.350 -0.000 0.000 0.265 66 E C 0.724 177.288 176.600 -0.061 0.000 1.081 66 E CA 0.344 56.681 56.400 -0.106 0.000 0.781 66 E CB -0.889 28.736 29.700 -0.124 0.000 1.372 66 E HN 0.676 nan 8.360 nan 0.000 0.423 67 G N -0.456 108.319 108.800 -0.041 0.000 2.642 67 G HA2 0.700 4.660 3.960 -0.000 0.000 0.291 67 G HA3 0.700 4.660 3.960 -0.000 0.000 0.291 67 G C -0.571 174.321 174.900 -0.013 0.000 1.345 67 G CA -0.830 44.255 45.100 -0.025 0.000 1.043 67 G HN 0.055 nan 8.290 nan 0.000 0.528 68 L N 1.097 122.313 121.223 -0.011 0.000 2.342 68 L HA 0.326 4.666 4.340 -0.000 0.000 0.276 68 L C -2.358 174.510 176.870 -0.005 0.000 0.997 68 L CA -1.622 53.213 54.840 -0.008 0.000 0.838 68 L CB 2.287 44.338 42.059 -0.012 0.000 1.224 68 L HN 0.237 nan 8.230 nan 0.000 0.416 69 P HA -0.003 nan 4.420 nan 0.000 0.263 69 P C -0.706 176.593 177.300 -0.003 0.000 1.195 69 P CA -0.035 63.068 63.100 0.004 0.000 0.762 69 P CB 0.385 32.091 31.700 0.009 0.000 0.799 70 N N 3.538 122.235 118.700 -0.006 0.000 2.678 70 N HA 0.119 4.859 4.740 -0.000 0.000 0.231 70 N C -0.113 175.390 175.510 -0.011 0.000 1.038 70 N CA -0.175 52.868 53.050 -0.011 0.000 0.932 70 N CB -0.260 38.218 38.487 -0.015 0.000 1.176 70 N HN 0.110 nan 8.380 nan 0.000 0.511 71 L N 2.034 123.249 121.223 -0.013 0.000 2.611 71 L HA 0.225 4.565 4.340 -0.000 0.000 0.229 71 L C 2.000 178.858 176.870 -0.021 0.000 1.137 71 L CA 0.369 55.199 54.840 -0.016 0.000 0.901 71 L CB -0.122 41.927 42.059 -0.017 0.000 1.098 71 L HN 0.535 nan 8.230 nan 0.000 0.456 72 Q N -0.116 119.672 119.800 -0.020 0.000 2.250 72 Q HA 0.003 4.343 4.340 -0.000 0.000 0.200 72 Q C -0.091 175.896 176.000 -0.023 0.000 0.941 72 Q CA 0.886 56.676 55.803 -0.021 0.000 0.872 72 Q CB 0.413 29.140 28.738 -0.019 0.000 0.965 72 Q HN 0.282 nan 8.270 nan 0.000 0.480 73 D N 1.183 121.569 120.400 -0.022 0.000 2.380 73 D HA 0.165 4.805 4.640 -0.000 0.000 0.230 73 D C -1.030 175.255 176.300 -0.025 0.000 1.154 73 D CA -0.231 53.756 54.000 -0.023 0.000 0.859 73 D CB 1.145 41.932 40.800 -0.021 0.000 1.045 73 D HN 0.136 nan 8.370 nan 0.000 0.495 74 L N 3.135 124.342 121.223 -0.027 0.000 2.272 74 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 74 L C 0.928 177.780 176.870 -0.029 0.000 1.045 74 L CA -0.292 54.529 54.840 -0.032 0.000 0.842 74 L CB 0.862 42.898 42.059 -0.038 0.000 1.224 74 L HN 0.378 nan 8.230 nan 0.000 0.430 75 G N 3.369 112.153 108.800 -0.027 0.000 2.504 75 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.291 75 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.291 75 G C -0.431 174.454 174.900 -0.026 0.000 1.345 75 G CA -0.424 44.662 45.100 -0.023 0.000 1.090 75 G HN 0.740 nan 8.290 nan 0.000 0.591 76 K N -0.764 119.624 120.400 -0.019 0.000 2.258 76 K HA 0.376 4.696 4.320 -0.000 0.000 0.284 76 K C -0.470 176.117 176.600 -0.023 0.000 1.051 76 K CA -0.525 55.752 56.287 -0.018 0.000 0.923 76 K CB 0.681 33.176 32.500 -0.008 0.000 1.046 76 K HN 0.081 nan 8.250 nan 0.000 0.474 77 L N 5.451 126.654 121.223 -0.032 0.000 2.367 77 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 77 L C -0.402 176.456 176.870 -0.019 0.000 1.129 77 L CA 0.192 55.005 54.840 -0.045 0.000 0.839 77 L CB 0.625 42.645 42.059 -0.066 0.000 1.133 77 L HN 0.630 nan 8.230 nan 0.000 0.453 78 L N 5.389 126.611 121.223 -0.002 0.000 2.314 78 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 78 L C -0.508 176.411 176.870 0.082 0.000 1.068 78 L CA -0.327 54.541 54.840 0.046 0.000 0.894 78 L CB 0.224 42.329 42.059 0.075 0.000 1.275 78 L HN 0.335 nan 8.230 nan 0.000 0.432 79 I N 2.520 123.132 120.570 0.070 0.000 2.297 79 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 79 I C 1.090 177.328 176.117 0.202 0.000 1.033 79 I CA 0.003 61.390 61.300 0.145 0.000 1.253 79 I CB 0.841 38.866 38.000 0.041 0.000 1.396 79 I HN 0.448 nan 8.210 nan 0.000 0.476 80 G N 5.254 114.222 108.800 0.281 0.000 2.580 80 G HA2 0.387 4.346 3.960 -0.000 0.000 0.278 80 G HA3 0.387 4.346 3.960 -0.000 0.000 0.278 80 G C 0.523 175.477 174.900 0.091 0.000 1.212 80 G CA -0.281 44.881 45.100 0.104 0.000 0.939 80 G HN 0.762 nan 8.290 nan 0.000 0.513 81 E N -1.595 118.657 120.200 0.087 0.000 2.601 81 E HA 0.119 4.469 4.350 -0.000 0.000 0.219 81 E C 0.141 176.839 176.600 0.162 0.000 0.964 81 E CA -0.368 56.120 56.400 0.147 0.000 1.050 81 E CB 0.210 29.974 29.700 0.107 0.000 1.068 81 E HN 0.484 nan 8.360 nan 0.000 0.496 82 N N -0.542 118.212 118.700 0.089 0.000 3.038 82 N HA 0.193 4.933 4.740 -0.000 0.000 0.307 82 N C 0.396 175.984 175.510 0.129 0.000 1.441 82 N CA -0.517 52.562 53.050 0.049 0.000 0.772 82 N CB 0.868 39.330 38.487 -0.042 0.000 1.651 82 N HN -0.242 nan 8.380 nan 0.000 0.593 83 T N -0.616 114.071 114.554 0.221 0.000 2.746 83 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 83 T C 1.425 176.264 174.700 0.231 0.000 1.039 83 T CA 1.557 63.915 62.100 0.430 0.000 1.142 83 T CB -0.354 68.821 68.868 0.512 0.000 0.866 83 T HN 0.579 nan 8.240 nan 0.000 0.444 84 Q N 0.454 120.312 119.800 0.097 0.000 2.119 84 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 84 Q C 2.198 178.207 176.000 0.015 0.000 0.972 84 Q CA 1.292 57.108 55.803 0.021 0.000 0.847 84 Q CB 0.046 28.775 28.738 -0.015 0.000 0.903 84 Q HN 0.603 nan 8.270 nan 0.000 0.433 85 E N -0.361 119.850 120.200 0.018 0.000 2.107 85 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 85 E C 1.950 178.545 176.600 -0.009 0.000 0.982 85 E CA 0.951 57.358 56.400 0.011 0.000 0.809 85 E CB 0.012 29.724 29.700 0.019 0.000 0.756 85 E HN 0.384 nan 8.360 nan 0.000 0.459 86 M N 0.432 119.973 119.600 -0.097 0.000 2.108 86 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 86 M C 2.164 178.404 176.300 -0.100 0.000 1.066 86 M CA 1.408 56.471 55.300 -0.395 0.000 1.107 86 M CB -0.149 31.918 32.600 -0.887 0.000 1.356 86 M HN 0.118 nan 8.290 nan 0.000 0.406 87 L N -0.726 120.539 121.223 0.070 0.000 2.056 87 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 87 L C 2.600 179.500 176.870 0.050 0.000 1.078 87 L CA 1.056 55.963 54.840 0.112 0.000 0.749 87 L CB -0.559 41.533 42.059 0.055 0.000 0.901 87 L HN 0.293 nan 8.230 nan 0.000 0.433 88 Q N -0.579 119.237 119.800 0.028 0.000 2.172 88 Q HA -0.144 4.195 4.340 -0.000 0.000 0.200 88 Q C 2.249 178.284 176.000 0.058 0.000 0.964 88 Q CA 1.645 57.460 55.803 0.021 0.000 0.855 88 Q CB -0.363 28.378 28.738 0.006 0.000 0.918 88 Q HN 0.448 nan 8.270 nan 0.000 0.444 89 C N 0.694 120.051 119.300 0.095 0.000 2.446 89 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 89 C C 1.969 177.080 174.990 0.203 0.000 1.275 89 C CA 0.860 59.968 59.018 0.150 0.000 1.727 89 C CB -0.772 27.103 27.740 0.226 0.000 2.010 89 C HN 0.568 nan 8.230 nan 0.000 0.486 90 D N 0.504 121.051 120.400 0.245 0.000 2.178 90 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 90 D C 1.878 178.269 176.300 0.151 0.000 0.974 90 D CA 0.745 54.932 54.000 0.312 0.000 0.841 90 D CB -0.435 40.539 40.800 0.290 0.000 0.953 90 D HN 0.329 nan 8.370 nan 0.000 0.478 91 L N 1.107 122.365 121.223 0.059 0.000 2.109 91 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 91 L C 1.457 178.351 176.870 0.040 0.000 1.086 91 L CA 1.521 56.363 54.840 0.003 0.000 0.760 91 L CB -0.675 41.371 42.059 -0.021 0.000 0.910 91 L HN -0.126 nan 8.230 nan 0.000 0.437 92 N N -0.197 118.538 118.700 0.058 0.000 2.149 92 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 92 N C 1.794 177.347 175.510 0.072 0.000 1.019 92 N CA 1.661 54.745 53.050 0.057 0.000 0.857 92 N CB -0.505 38.016 38.487 0.057 0.000 0.997 92 N HN 0.334 nan 8.380 nan 0.000 0.426 93 L N 1.559 122.847 121.223 0.108 0.000 2.109 93 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 93 L C 1.851 178.794 176.870 0.121 0.000 1.086 93 L CA 1.641 56.551 54.840 0.116 0.000 0.760 93 L CB -0.311 41.845 42.059 0.162 0.000 0.910 93 L HN 0.028 nan 8.230 nan 0.000 0.437 94 E N -0.584 119.698 120.200 0.136 0.000 2.216 94 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 94 E C 2.276 178.928 176.600 0.086 0.000 0.988 94 E CA 0.756 57.237 56.400 0.135 0.000 0.834 94 E CB -0.048 29.721 29.700 0.115 0.000 0.772 94 E HN 0.503 nan 8.360 nan 0.000 0.479 95 L N 0.842 122.102 121.223 0.062 0.000 2.109 95 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 95 L C 2.491 179.389 176.870 0.047 0.000 1.086 95 L CA 1.052 55.920 54.840 0.046 0.000 0.760 95 L CB -0.227 41.852 42.059 0.033 0.000 0.910 95 L HN 0.021 nan 8.230 nan 0.000 0.437 96 K N 0.863 121.294 120.400 0.051 0.000 2.103 96 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 96 K C 1.913 178.543 176.600 0.049 0.000 1.052 96 K CA 1.587 57.901 56.287 0.045 0.000 0.945 96 K CB -0.256 32.269 32.500 0.042 0.000 0.722 96 K HN 0.146 nan 8.250 nan 0.000 0.443 97 A N -0.177 122.680 122.820 0.062 0.000 2.014 97 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 97 A C 2.254 179.872 177.584 0.056 0.000 1.163 97 A CA 1.832 53.907 52.037 0.064 0.000 0.652 97 A CB -0.986 18.067 19.000 0.087 0.000 0.808 97 A HN 0.439 nan 8.150 nan 0.000 0.449 98 T N -0.623 113.966 114.554 0.057 0.000 2.777 98 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 98 T C 2.030 176.752 174.700 0.036 0.000 1.040 98 T CA 1.767 63.895 62.100 0.047 0.000 1.141 98 T CB -0.125 68.773 68.868 0.050 0.000 0.868 98 T HN 0.601 nan 8.240 nan 0.000 0.444 99 K N 0.632 121.054 120.400 0.036 0.000 2.026 99 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 99 K C 1.852 178.473 176.600 0.035 0.000 1.048 99 K CA 1.747 58.053 56.287 0.033 0.000 0.929 99 K CB -0.078 32.442 32.500 0.032 0.000 0.713 99 K HN 0.154 nan 8.250 nan 0.000 0.439 100 D N 0.584 121.010 120.400 0.042 0.000 2.144 100 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 100 D C 1.788 178.111 176.300 0.040 0.000 0.984 100 D CA 0.701 54.734 54.000 0.056 0.000 0.834 100 D CB -0.104 40.732 40.800 0.061 0.000 0.955 100 D HN 0.119 nan 8.370 nan 0.000 0.465 101 L N 0.857 122.095 121.223 0.025 0.000 2.046 101 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 101 L C 2.254 179.115 176.870 -0.014 0.000 1.077 101 L CA 1.489 56.332 54.840 0.005 0.000 0.747 101 L CB -0.533 41.531 42.059 0.008 0.000 0.896 101 L HN -0.067 nan 8.230 nan 0.000 0.432 102 R N -0.795 119.703 120.500 -0.003 0.000 2.092 102 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 102 R C 2.077 178.359 176.300 -0.030 0.000 1.119 102 R CA 1.218 57.313 56.100 -0.009 0.000 0.970 102 R CB -0.159 30.145 30.300 0.007 0.000 0.864 102 R HN 0.455 nan 8.270 nan 0.000 0.440 103 E N 0.498 120.681 120.200 -0.028 0.000 2.072 103 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 103 E C 2.029 178.471 176.600 -0.263 0.000 0.985 103 E CA 1.122 57.492 56.400 -0.051 0.000 0.801 103 E CB -0.080 29.650 29.700 0.050 0.000 0.750 103 E HN 0.353 nan 8.360 nan 0.000 0.452 104 A N 0.824 123.427 122.820 -0.362 0.000 1.972 104 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 104 A C 2.114 179.538 177.584 -0.266 0.000 1.169 104 A CA 1.095 52.775 52.037 -0.595 0.000 0.635 104 A CB -0.466 18.399 19.000 -0.226 0.000 0.810 104 A HN 0.160 nan 8.150 nan 0.000 0.446 105 I N -0.925 119.568 120.570 -0.128 0.000 2.406 105 I HA -0.149 4.021 4.170 -0.000 0.000 0.249 105 I C 2.276 178.373 176.117 -0.034 0.000 1.122 105 I CA 0.638 61.907 61.300 -0.052 0.000 1.431 105 I CB -0.099 37.890 38.000 -0.018 0.000 1.087 105 I HN 0.134 nan 8.210 nan 0.000 0.424 106 V N 0.442 120.333 119.914 -0.039 0.000 2.392 106 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 106 V C 2.458 178.540 176.094 -0.020 0.000 1.059 106 V CA 2.405 64.697 62.300 -0.014 0.000 1.051 106 V CB -0.864 30.959 31.823 -0.000 0.000 0.658 106 V HN 0.516 nan 8.190 nan 0.000 0.455 107 H N -1.205 117.782 119.070 -0.138 0.000 2.395 107 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 107 H C 2.230 177.508 175.328 -0.084 0.000 1.070 107 H CA 2.129 58.118 56.048 -0.098 0.000 1.356 107 H CB -0.338 29.359 29.762 -0.108 0.000 1.401 107 H HN 0.407 nan 8.280 nan 0.000 0.524 108 C N 0.558 119.828 119.300 -0.050 0.000 2.419 108 C HA -0.070 4.390 4.460 -0.000 0.000 0.281 108 C C 2.614 177.510 174.990 -0.157 0.000 1.336 108 C CA 1.405 60.373 59.018 -0.083 0.000 1.770 108 C CB -0.556 27.172 27.740 -0.019 0.000 1.929 108 C HN 0.716 nan 8.230 nan 0.000 0.509 109 E N 0.907 121.056 120.200 -0.086 0.000 2.051 109 E HA -0.191 4.159 4.350 -0.000 0.000 0.189 109 E C 2.241 178.813 176.600 -0.046 0.000 0.979 109 E CA 1.329 57.730 56.400 0.001 0.000 0.803 109 E CB -0.531 29.216 29.700 0.078 0.000 0.761 109 E HN 0.680 nan 8.360 nan 0.000 0.451 110 Q N 0.319 120.037 119.800 -0.137 0.000 2.096 110 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 110 Q C 1.703 177.468 176.000 -0.392 0.000 0.982 110 Q CA 2.195 57.886 55.803 -0.187 0.000 0.850 110 Q CB -0.053 28.555 28.738 -0.217 0.000 0.901 110 Q HN 0.357 nan 8.270 nan 0.000 0.422 111 V N -2.602 117.015 119.914 -0.493 0.000 3.499 111 V HA 0.131 4.251 4.120 -0.000 0.000 0.308 111 V C -0.263 175.480 176.094 -0.585 0.000 1.319 111 V CA 0.634 62.589 62.300 -0.575 0.000 1.194 111 V CB -1.547 30.036 31.823 -0.400 0.000 1.072 111 V HN 0.583 nan 8.190 nan 0.000 0.426 112 H N -1.083 117.742 119.070 -0.409 0.000 2.884 112 H HA -0.193 4.363 4.556 -0.000 0.000 0.289 112 H C 0.392 175.203 175.328 -0.861 0.000 1.142 112 H CA 0.812 56.369 56.048 -0.820 0.000 1.158 112 H CB -1.377 28.133 29.762 -0.421 0.000 1.325 112 H HN 0.629 nan 8.280 nan 0.000 0.366 113 D N 0.272 120.412 120.400 -0.434 0.000 2.608 113 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 113 D C 0.616 176.817 176.300 -0.165 0.000 1.123 113 D CA -0.102 53.766 54.000 -0.219 0.000 1.030 113 D CB -0.249 40.502 40.800 -0.081 0.000 1.093 113 D HN 0.352 nan 8.370 nan 0.000 0.497 114 Y N 0.613 120.953 120.300 0.067 0.000 2.293 114 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 114 Y C 2.367 178.292 175.900 0.040 0.000 1.137 114 Y CA 0.340 58.468 58.100 0.047 0.000 1.202 114 Y CB -0.493 37.990 38.460 0.039 0.000 0.990 114 Y HN 0.182 nan 8.280 nan 0.000 0.537 115 V N -1.373 118.648 119.914 0.178 0.000 2.358 115 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 115 V C 2.308 178.457 176.094 0.092 0.000 1.047 115 V CA 2.008 64.379 62.300 0.118 0.000 1.035 115 V CB -0.865 31.019 31.823 0.102 0.000 0.658 115 V HN 0.310 nan 8.190 nan 0.000 0.452 116 S N -0.667 115.084 115.700 0.085 0.000 2.382 116 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 116 S C 2.142 176.776 174.600 0.057 0.000 1.027 116 S CA 1.487 59.729 58.200 0.070 0.000 0.991 116 S CB -0.399 62.840 63.200 0.065 0.000 0.823 116 S HN 0.485 nan 8.310 nan 0.000 0.469 117 R N 0.794 121.334 120.500 0.067 0.000 2.105 117 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 117 R C 1.592 177.927 176.300 0.059 0.000 1.135 117 R CA 1.872 58.013 56.100 0.068 0.000 0.967 117 R CB -0.334 30.038 30.300 0.120 0.000 0.861 117 R HN 0.327 nan 8.270 nan 0.000 0.442 118 D N 0.002 120.442 120.400 0.067 0.000 2.137 118 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 118 D C 1.937 178.254 176.300 0.029 0.000 0.970 118 D CA 0.486 54.514 54.000 0.047 0.000 0.837 118 D CB 0.084 40.913 40.800 0.050 0.000 0.981 118 D HN 0.117 nan 8.370 nan 0.000 0.475 119 L N 0.263 121.505 121.223 0.031 0.000 2.013 119 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 119 L C 2.071 178.940 176.870 -0.002 0.000 1.073 119 L CA 1.235 56.088 54.840 0.020 0.000 0.753 119 L CB -0.203 41.875 42.059 0.032 0.000 0.890 119 L HN 0.203 nan 8.230 nan 0.000 0.432 120 L N -1.153 120.071 121.223 0.002 0.000 2.109 120 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 120 L C 2.845 179.701 176.870 -0.024 0.000 1.086 120 L CA 0.803 55.633 54.840 -0.017 0.000 0.760 120 L CB -0.637 41.418 42.059 -0.007 0.000 0.910 120 L HN 0.049 nan 8.230 nan 0.000 0.437 121 K N -0.117 120.280 120.400 -0.004 0.000 2.020 121 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 121 K C 1.738 178.332 176.600 -0.010 0.000 1.050 121 K CA 1.937 58.224 56.287 0.000 0.000 0.929 121 K CB -0.639 31.870 32.500 0.014 0.000 0.714 121 K HN 0.449 nan 8.250 nan 0.000 0.443 122 D N -0.018 120.375 120.400 -0.012 0.000 2.104 122 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 122 D C 1.941 178.204 176.300 -0.061 0.000 0.994 122 D CA 1.592 55.585 54.000 -0.012 0.000 0.830 122 D CB -0.317 40.486 40.800 0.006 0.000 0.959 122 D HN 0.325 nan 8.370 nan 0.000 0.452 123 I N 0.422 120.901 120.570 -0.150 0.000 2.264 123 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 123 I C 2.367 178.370 176.117 -0.190 0.000 1.111 123 I CA 0.465 61.546 61.300 -0.366 0.000 1.382 123 I CB -0.079 37.689 38.000 -0.386 0.000 1.060 123 I HN 0.010 nan 8.210 nan 0.000 0.418 124 L N 0.863 122.038 121.223 -0.080 0.000 2.056 124 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 124 L C 2.462 179.341 176.870 0.014 0.000 1.078 124 L CA 1.847 56.675 54.840 -0.019 0.000 0.749 124 L CB -0.697 41.360 42.059 -0.004 0.000 0.901 124 L HN 0.243 nan 8.230 nan 0.000 0.433 125 E N -1.227 118.981 120.200 0.013 0.000 2.150 125 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 125 E C 2.150 178.790 176.600 0.066 0.000 0.985 125 E CA 1.174 57.598 56.400 0.039 0.000 0.814 125 E CB -0.080 29.640 29.700 0.033 0.000 0.752 125 E HN 0.597 nan 8.360 nan 0.000 0.466 126 S N 0.232 115.972 115.700 0.066 0.000 2.387 126 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 126 S C 1.715 176.424 174.600 0.181 0.000 1.026 126 S CA 0.928 59.209 58.200 0.135 0.000 0.972 126 S CB -0.123 63.211 63.200 0.223 0.000 0.814 126 S HN 0.257 nan 8.310 nan 0.000 0.477 127 E N 1.134 121.425 120.200 0.152 0.000 2.208 127 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 127 E C 1.998 178.710 176.600 0.186 0.000 0.988 127 E CA 0.740 57.265 56.400 0.209 0.000 0.828 127 E CB -0.298 29.495 29.700 0.155 0.000 0.763 127 E HN 0.725 nan 8.360 nan 0.000 0.478 128 E N 0.886 121.164 120.200 0.129 0.000 2.072 128 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 128 E C 1.909 178.586 176.600 0.130 0.000 0.982 128 E CA 0.589 57.053 56.400 0.107 0.000 0.803 128 E CB 0.061 29.804 29.700 0.073 0.000 0.755 128 E HN 0.296 nan 8.360 nan 0.000 0.453 129 E N -0.119 120.167 120.200 0.143 0.000 2.097 129 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 129 E C 1.997 178.751 176.600 0.257 0.000 1.000 129 E CA 1.167 57.667 56.400 0.166 0.000 0.804 129 E CB -0.215 29.570 29.700 0.142 0.000 0.740 129 E HN 0.396 nan 8.360 nan 0.000 0.454 130 H N 0.208 119.370 119.070 0.153 0.000 2.353 130 H HA -0.099 4.457 4.556 0.000 0.000 0.300 130 H C 2.204 177.655 175.328 0.205 0.000 1.090 130 H CA 1.070 57.235 56.048 0.196 0.000 1.327 130 H CB 0.094 29.960 29.762 0.173 0.000 1.383 130 H HN 0.116 nan 8.280 nan 0.000 0.508 131 I N 0.710 121.358 120.570 0.131 0.000 2.208 131 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 131 I C 2.397 178.544 176.117 0.050 0.000 1.097 131 I CA 1.592 62.905 61.300 0.023 0.000 1.363 131 I CB -0.249 37.773 38.000 0.038 0.000 1.051 131 I HN 0.363 nan 8.210 nan 0.000 0.413 132 D N 0.161 120.625 120.400 0.106 0.000 2.117 132 D HA -0.288 4.352 4.640 -0.000 0.000 0.197 132 D C 2.117 178.477 176.300 0.100 0.000 0.987 132 D CA 1.411 55.464 54.000 0.088 0.000 0.829 132 D CB -0.264 40.598 40.800 0.103 0.000 0.961 132 D HN 0.410 nan 8.370 nan 0.000 0.460 133 Y N 0.443 120.796 120.300 0.088 0.000 2.151 133 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 133 Y C 1.910 177.818 175.900 0.014 0.000 1.166 133 Y CA 1.390 59.538 58.100 0.081 0.000 1.163 133 Y CB -0.374 38.203 38.460 0.195 0.000 0.974 133 Y HN -0.006 nan 8.280 nan 0.000 0.511 134 L N 0.866 121.981 121.223 -0.180 0.000 1.988 134 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 134 L C 2.403 179.124 176.870 -0.249 0.000 1.071 134 L CA 1.919 56.587 54.840 -0.287 0.000 0.744 134 L CB -1.595 40.363 42.059 -0.167 0.000 0.893 134 L HN 0.341 nan 8.230 nan 0.000 0.433 135 E N -0.997 119.115 120.200 -0.147 0.000 2.130 135 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 135 E C 1.927 178.441 176.600 -0.143 0.000 0.998 135 E CA 1.923 58.254 56.400 -0.116 0.000 0.806 135 E CB -0.058 29.605 29.700 -0.063 0.000 0.738 135 E HN 0.493 nan 8.360 nan 0.000 0.459 136 T N 0.961 115.420 114.554 -0.158 0.000 2.857 136 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 136 T C 1.746 176.323 174.700 -0.205 0.000 1.048 136 T CA 0.770 62.786 62.100 -0.140 0.000 1.139 136 T CB -0.023 68.796 68.868 -0.082 0.000 0.874 136 T HN 0.077 nan 8.240 nan 0.000 0.455 137 Q N 0.785 120.373 119.800 -0.353 0.000 2.050 137 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 137 Q C 2.366 178.099 176.000 -0.445 0.000 0.980 137 Q CA 0.904 56.465 55.803 -0.403 0.000 0.840 137 Q CB -0.841 27.583 28.738 -0.524 0.000 0.898 137 Q HN 0.336 nan 8.270 nan 0.000 0.424 138 L N 0.435 121.457 121.223 -0.336 0.000 2.042 138 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 138 L C 2.319 179.052 176.870 -0.229 0.000 1.076 138 L CA 2.126 56.803 54.840 -0.271 0.000 0.749 138 L CB -1.693 40.258 42.059 -0.180 0.000 0.893 138 L HN 0.316 nan 8.230 nan 0.000 0.432 139 G N -1.198 107.493 108.800 -0.181 0.000 2.422 139 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 139 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 139 G C 1.741 176.564 174.900 -0.129 0.000 1.146 139 G CA 0.527 45.551 45.100 -0.127 0.000 0.769 139 G HN 0.369 nan 8.290 nan 0.000 0.547 140 L N 0.067 121.194 121.223 -0.159 0.000 2.275 140 L HA 0.104 4.444 4.340 -0.000 0.000 0.215 140 L C 2.668 179.457 176.870 -0.136 0.000 1.119 140 L CA 0.313 55.099 54.840 -0.091 0.000 0.790 140 L CB -0.151 41.922 42.059 0.023 0.000 0.919 140 L HN 0.208 nan 8.230 nan 0.000 0.443 141 I N -1.017 119.363 120.570 -0.315 0.000 2.439 141 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 141 I C 2.471 178.510 176.117 -0.130 0.000 1.139 141 I CA 0.633 61.759 61.300 -0.289 0.000 1.438 141 I CB -0.130 37.618 38.000 -0.419 0.000 1.085 141 I HN 0.314 nan 8.210 nan 0.000 0.427 142 Q N 1.036 120.766 119.800 -0.117 0.000 2.079 142 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 142 Q C 2.131 178.105 176.000 -0.043 0.000 0.974 142 Q CA 1.430 57.191 55.803 -0.070 0.000 0.840 142 Q CB -0.289 28.410 28.738 -0.065 0.000 0.898 142 Q HN 0.496 nan 8.270 nan 0.000 0.430 143 K N 0.309 120.686 120.400 -0.038 0.000 2.155 143 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 143 K C 1.966 178.568 176.600 0.002 0.000 1.052 143 K CA 1.480 57.758 56.287 -0.015 0.000 0.948 143 K CB 0.195 32.688 32.500 -0.010 0.000 0.728 143 K HN 0.212 nan 8.250 nan 0.000 0.448 144 V N -3.337 116.587 119.914 0.016 0.000 3.605 144 V HA 0.383 4.503 4.120 -0.000 0.000 0.284 144 V C 0.382 176.500 176.094 0.039 0.000 1.386 144 V CA 0.140 62.463 62.300 0.038 0.000 1.053 144 V CB 0.011 31.879 31.823 0.075 0.000 0.857 144 V HN 0.303 nan 8.190 nan 0.000 0.436 145 G N 0.655 109.468 108.800 0.021 0.000 2.721 145 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 145 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 145 G C -0.294 174.632 174.900 0.045 0.000 1.236 145 G CA -0.060 45.050 45.100 0.017 0.000 0.786 145 G HN 0.882 nan 8.290 nan 0.000 0.616 146 L N 0.775 122.012 121.223 0.024 0.000 2.083 146 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 146 L C 2.788 179.710 176.870 0.087 0.000 1.083 146 L CA 3.004 57.874 54.840 0.051 0.000 0.752 146 L CB -0.368 41.697 42.059 0.010 0.000 0.899 146 L HN 0.813 nan 8.230 nan 0.000 0.433 147 E N -1.151 119.078 120.200 0.049 0.000 2.208 147 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 147 E C 1.642 178.268 176.600 0.043 0.000 0.988 147 E CA 0.867 57.289 56.400 0.036 0.000 0.828 147 E CB -0.815 28.892 29.700 0.012 0.000 0.763 147 E HN 0.538 nan 8.360 nan 0.000 0.478 148 N N 0.815 119.550 118.700 0.058 0.000 2.135 148 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 148 N C 1.735 177.295 175.510 0.082 0.000 1.027 148 N CA 1.003 54.087 53.050 0.056 0.000 0.849 148 N CB -0.716 37.805 38.487 0.057 0.000 1.002 148 N HN 0.229 nan 8.380 nan 0.000 0.425 149 Y N 2.044 122.355 120.300 0.018 0.000 2.081 149 Y HA -0.161 4.389 4.550 -0.000 0.000 0.280 149 Y C 2.212 178.161 175.900 0.082 0.000 1.163 149 Y CA 1.541 59.667 58.100 0.043 0.000 1.135 149 Y CB -0.498 37.941 38.460 -0.035 0.000 0.970 149 Y HN -0.016 nan 8.280 nan 0.000 0.498 150 L N 0.049 121.303 121.223 0.052 0.000 2.012 150 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 150 L C 2.697 179.532 176.870 -0.057 0.000 1.073 150 L CA 1.986 56.811 54.840 -0.026 0.000 0.748 150 L CB -0.883 41.200 42.059 0.041 0.000 0.891 150 L HN 0.347 nan 8.230 nan 0.000 0.431 151 Q N 0.051 119.827 119.800 -0.040 0.000 2.077 151 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 151 Q C 2.153 178.084 176.000 -0.115 0.000 0.989 151 Q CA 2.198 57.959 55.803 -0.071 0.000 0.853 151 Q CB -0.052 28.663 28.738 -0.040 0.000 0.907 151 Q HN 0.362 nan 8.270 nan 0.000 0.418 152 S N -0.560 115.074 115.700 -0.111 0.000 2.537 152 S HA -0.104 4.366 4.470 -0.000 0.000 0.240 152 S C 0.118 174.463 174.600 -0.425 0.000 0.981 152 S CA 0.788 58.860 58.200 -0.213 0.000 0.948 152 S CB -0.140 62.935 63.200 -0.209 0.000 0.759 152 S HN 0.467 nan 8.310 nan 0.000 0.531 153 H N -1.165 117.718 119.070 -0.311 0.000 2.662 153 H HA 0.410 4.966 4.556 -0.000 0.000 0.268 153 H C 1.314 176.503 175.328 -0.232 0.000 1.152 153 H CA -0.177 55.689 56.048 -0.304 0.000 1.072 153 H CB 0.108 29.597 29.762 -0.456 0.000 1.660 153 H HN 0.237 nan 8.280 nan 0.000 0.584 154 M N -0.582 118.902 119.600 -0.193 0.000 2.081 154 M HA -0.003 4.477 4.480 -0.000 0.000 0.261 154 M C 0.195 176.350 176.300 -0.242 0.000 1.075 154 M CA 1.550 56.683 55.300 -0.278 0.000 1.133 154 M CB 0.072 32.346 32.600 -0.544 0.000 1.330 154 M HN 0.348 nan 8.290 nan 0.000 0.414 155 H N -0.183 118.860 119.070 -0.045 0.000 2.483 155 H HA 0.245 4.801 4.556 -0.000 0.000 0.338 155 H C -0.317 174.976 175.328 -0.058 0.000 1.152 155 H CA -0.953 55.070 56.048 -0.041 0.000 1.264 155 H CB 1.006 30.744 29.762 -0.040 0.000 1.510 155 H HN 0.141 nan 8.280 nan 0.000 0.530 156 E N 0.000 120.257 120.200 0.096 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.416 56.400 0.028 0.000 0.976 156 E CB 0.000 29.715 29.700 0.026 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440