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 1jts_1_J DATA FIRST_RESID 10 DATA SEQUENCE KATNLLYTRN DVSDSEKKAT VELLNRQVIQ FIDLSLITKQ AHWNMRGANF DATA SEQUENCE IAVHEMLDGF RTALICHLAT MAERAVQLGG VALGTTQVIN SKTPLKSYPL DATA SEQUENCE DIHNVQDHLK ELADRYAIVA NDVRKAIGEA KDDDTADILT AASRDLDKFL DATA SEQUENCE WFIESNIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.605 176.600 0.008 0.000 0.988 10 K CA 0.000 56.292 56.287 0.008 0.000 0.838 10 K CB 0.000 32.504 32.500 0.006 0.000 1.064 11 A N 1.687 124.512 122.820 0.008 0.000 2.072 11 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 11 A C 1.025 178.614 177.584 0.008 0.000 1.156 11 A CA 1.369 53.411 52.037 0.007 0.000 0.701 11 A CB -0.562 18.441 19.000 0.006 0.000 0.816 11 A HN 0.594 nan 8.150 nan 0.000 0.458 12 T N -2.592 111.969 114.554 0.012 0.000 2.799 12 T HA 0.330 4.679 4.350 -0.000 0.000 0.286 12 T C 0.520 175.229 174.700 0.015 0.000 0.973 12 T CA -0.691 61.417 62.100 0.014 0.000 1.035 12 T CB 1.195 70.075 68.868 0.019 0.000 0.932 12 T HN 0.131 nan 8.240 nan 0.000 0.469 13 N N 1.918 120.625 118.700 0.012 0.000 2.171 13 N HA 0.018 4.758 4.740 -0.000 0.000 0.184 13 N C 0.704 176.224 175.510 0.016 0.000 1.021 13 N CA 0.240 53.297 53.050 0.012 0.000 0.854 13 N CB -0.628 37.863 38.487 0.007 0.000 0.994 13 N HN 0.692 nan 8.380 nan 0.000 0.426 14 L N 2.615 123.847 121.223 0.015 0.000 3.184 14 L HA -0.192 4.148 4.340 -0.000 0.000 0.341 14 L C 0.370 177.261 176.870 0.034 0.000 1.112 14 L CA 0.089 54.939 54.840 0.018 0.000 0.842 14 L CB -0.342 41.730 42.059 0.021 0.000 1.260 14 L HN 0.125 nan 8.230 nan 0.000 0.573 15 L N 4.031 125.269 121.223 0.025 0.000 2.453 15 L HA 0.138 4.477 4.340 -0.000 0.000 0.261 15 L C 0.195 177.105 176.870 0.065 0.000 1.179 15 L CA 0.089 54.956 54.840 0.046 0.000 0.813 15 L CB 0.448 42.520 42.059 0.021 0.000 1.110 15 L HN 0.442 nan 8.230 nan 0.000 0.466 16 Y N 1.221 121.518 120.300 -0.004 0.000 2.411 16 Y HA 0.246 4.796 4.550 -0.000 0.000 0.333 16 Y C 0.297 176.194 175.900 -0.005 0.000 1.186 16 Y CA 0.492 58.590 58.100 -0.005 0.000 1.381 16 Y CB 0.945 39.403 38.460 -0.004 0.000 1.273 16 Y HN 0.629 nan 8.280 nan 0.000 0.546 17 T N 5.911 119.835 114.554 -1.051 0.000 3.097 17 T HA 0.277 4.627 4.350 -0.000 0.000 0.332 17 T C 0.111 174.324 174.700 -0.813 0.000 1.269 17 T CA -0.831 60.771 62.100 -0.829 0.000 1.076 17 T CB 1.087 69.751 68.868 -0.340 0.000 1.209 17 T HN 0.851 nan 8.240 nan 0.000 0.474 18 R N 2.016 122.182 120.500 -0.557 0.000 2.357 18 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 18 R C 0.899 177.110 176.300 -0.147 0.000 1.047 18 R CA 0.034 55.987 56.100 -0.245 0.000 1.034 18 R CB -0.099 30.139 30.300 -0.104 0.000 0.875 18 R HN 0.418 nan 8.270 nan 0.000 0.473 19 N N 2.919 121.517 118.700 -0.170 0.000 2.429 19 N HA -0.095 4.645 4.740 -0.000 0.000 0.271 19 N C -0.242 175.223 175.510 -0.074 0.000 1.272 19 N CA 0.314 53.303 53.050 -0.102 0.000 0.921 19 N CB 0.596 39.023 38.487 -0.100 0.000 1.128 19 N HN 0.173 nan 8.380 nan 0.000 0.481 20 D N 3.276 123.649 120.400 -0.044 0.000 2.652 20 D HA -0.021 4.618 4.640 -0.000 0.000 0.247 20 D C -0.207 176.082 176.300 -0.018 0.000 1.232 20 D CA -0.183 53.804 54.000 -0.022 0.000 0.863 20 D CB -0.316 40.478 40.800 -0.010 0.000 1.023 20 D HN 0.013 nan 8.370 nan 0.000 0.474 21 V N 1.457 121.355 119.914 -0.026 0.000 2.509 21 V HA 0.134 4.254 4.120 -0.000 0.000 0.284 21 V C 0.870 176.956 176.094 -0.013 0.000 1.047 21 V CA -0.879 61.409 62.300 -0.020 0.000 0.952 21 V CB 1.340 33.147 31.823 -0.026 0.000 0.988 21 V HN 0.467 nan 8.190 nan 0.000 0.469 22 S N 2.436 118.131 115.700 -0.008 0.000 2.558 22 S HA -0.038 4.431 4.470 -0.000 0.000 0.293 22 S C 0.692 175.291 174.600 -0.002 0.000 1.292 22 S CA -0.217 57.981 58.200 -0.002 0.000 1.063 22 S CB 0.252 63.450 63.200 -0.003 0.000 0.831 22 S HN 0.752 nan 8.310 nan 0.000 0.499 23 D N 2.346 122.749 120.400 0.004 0.000 2.228 23 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 23 D C 1.891 178.191 176.300 0.001 0.000 0.988 23 D CA 1.571 55.574 54.000 0.005 0.000 0.864 23 D CB -0.274 40.534 40.800 0.013 0.000 0.928 23 D HN 0.572 nan 8.370 nan 0.000 0.469 24 S N -0.229 115.471 115.700 -0.000 0.000 2.345 24 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 24 S C 1.881 176.478 174.600 -0.006 0.000 1.031 24 S CA 1.113 59.311 58.200 -0.002 0.000 0.984 24 S CB -0.116 63.083 63.200 -0.002 0.000 0.874 24 S HN 0.087 nan 8.310 nan 0.000 0.451 25 E N 1.210 121.405 120.200 -0.008 0.000 2.077 25 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 25 E C 2.016 178.607 176.600 -0.015 0.000 0.989 25 E CA 1.452 57.845 56.400 -0.012 0.000 0.800 25 E CB -0.134 29.558 29.700 -0.013 0.000 0.746 25 E HN 0.478 nan 8.360 nan 0.000 0.452 26 K N 0.239 120.630 120.400 -0.014 0.000 1.978 26 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 26 K C 2.258 178.849 176.600 -0.015 0.000 1.049 26 K CA 1.776 58.053 56.287 -0.017 0.000 0.939 26 K CB -0.210 32.281 32.500 -0.016 0.000 0.721 26 K HN 0.027 nan 8.250 nan 0.000 0.441 27 K N 0.471 120.865 120.400 -0.010 0.000 2.063 27 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 27 K C 2.270 178.863 176.600 -0.011 0.000 1.048 27 K CA 1.311 57.593 56.287 -0.008 0.000 0.928 27 K CB -0.230 32.267 32.500 -0.004 0.000 0.713 27 K HN 0.185 nan 8.250 nan 0.000 0.442 28 A N 1.124 123.937 122.820 -0.011 0.000 1.851 28 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 28 A C 2.323 179.897 177.584 -0.016 0.000 1.195 28 A CA 2.325 54.355 52.037 -0.012 0.000 0.622 28 A CB -1.161 17.832 19.000 -0.012 0.000 0.831 28 A HN 0.281 nan 8.150 nan 0.000 0.444 29 T N -0.163 114.379 114.554 -0.020 0.000 2.652 29 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 29 T C 1.870 176.553 174.700 -0.028 0.000 1.039 29 T CA 1.648 63.732 62.100 -0.026 0.000 1.153 29 T CB -0.614 68.237 68.868 -0.029 0.000 0.863 29 T HN 0.148 nan 8.240 nan 0.000 0.428 30 V N 2.013 121.912 119.914 -0.025 0.000 2.439 30 V HA -0.195 3.925 4.120 -0.000 0.000 0.253 30 V C 2.603 178.684 176.094 -0.023 0.000 1.074 30 V CA 1.687 63.972 62.300 -0.025 0.000 1.076 30 V CB -0.594 31.217 31.823 -0.020 0.000 0.664 30 V HN 0.483 nan 8.190 nan 0.000 0.461 31 E N -0.366 119.823 120.200 -0.018 0.000 2.076 31 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 31 E C 2.092 178.681 176.600 -0.017 0.000 0.979 31 E CA 0.710 57.101 56.400 -0.014 0.000 0.807 31 E CB -0.558 29.136 29.700 -0.010 0.000 0.761 31 E HN 0.490 nan 8.360 nan 0.000 0.454 32 L N 1.125 122.335 121.223 -0.022 0.000 2.017 32 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 32 L C 2.164 179.012 176.870 -0.037 0.000 1.073 32 L CA 1.512 56.336 54.840 -0.025 0.000 0.745 32 L CB -0.751 41.291 42.059 -0.028 0.000 0.894 32 L HN 0.045 nan 8.230 nan 0.000 0.432 33 L N -0.546 120.648 121.223 -0.048 0.000 1.988 33 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 33 L C 2.394 179.226 176.870 -0.063 0.000 1.071 33 L CA 1.460 56.257 54.840 -0.071 0.000 0.744 33 L CB -0.946 41.071 42.059 -0.071 0.000 0.893 33 L HN 0.343 nan 8.230 nan 0.000 0.433 34 N N 0.031 118.706 118.700 -0.041 0.000 2.258 34 N HA -0.213 4.527 4.740 -0.000 0.000 0.187 34 N C 1.922 177.424 175.510 -0.014 0.000 1.012 34 N CA 1.174 54.209 53.050 -0.027 0.000 0.870 34 N CB -0.148 38.330 38.487 -0.016 0.000 0.977 34 N HN 0.309 nan 8.380 nan 0.000 0.434 35 R N 0.657 121.150 120.500 -0.012 0.000 2.061 35 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 35 R C 2.076 178.391 176.300 0.025 0.000 1.140 35 R CA 1.136 57.240 56.100 0.006 0.000 0.940 35 R CB 0.015 30.317 30.300 0.004 0.000 0.839 35 R HN 0.225 nan 8.270 nan 0.000 0.429 36 Q N 0.112 119.914 119.800 0.004 0.000 2.061 36 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 36 Q C 2.282 178.304 176.000 0.037 0.000 0.984 36 Q CA 1.363 57.184 55.803 0.029 0.000 0.846 36 Q CB -0.603 28.050 28.738 -0.143 0.000 0.902 36 Q HN 0.210 nan 8.270 nan 0.000 0.421 37 V N 1.680 121.556 119.914 -0.063 0.000 2.231 37 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 37 V C 2.427 178.560 176.094 0.064 0.000 1.058 37 V CA 1.917 64.197 62.300 -0.033 0.000 1.022 37 V CB -0.683 31.115 31.823 -0.043 0.000 0.640 37 V HN 0.291 nan 8.190 nan 0.000 0.445 38 I N -0.619 119.982 120.570 0.051 0.000 2.151 38 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 38 I C 2.659 178.825 176.117 0.082 0.000 1.080 38 I CA 2.186 63.519 61.300 0.056 0.000 1.339 38 I CB -0.467 37.555 38.000 0.038 0.000 1.039 38 I HN 0.422 nan 8.210 nan 0.000 0.409 39 Q N 0.493 120.362 119.800 0.116 0.000 2.050 39 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 39 Q C 2.272 178.335 176.000 0.105 0.000 0.980 39 Q CA 1.939 57.806 55.803 0.108 0.000 0.840 39 Q CB -0.053 28.769 28.738 0.139 0.000 0.898 39 Q HN 0.332 nan 8.270 nan 0.000 0.424 40 F N 0.519 120.434 119.950 -0.059 0.000 2.113 40 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 40 F C 2.129 177.898 175.800 -0.051 0.000 1.103 40 F CA 0.959 58.920 58.000 -0.065 0.000 1.248 40 F CB -0.431 38.547 39.000 -0.035 0.000 0.999 40 F HN 0.094 nan 8.300 nan 0.000 0.475 41 I N -0.045 120.626 120.570 0.167 0.000 2.194 41 I HA -0.350 3.820 4.170 -0.000 0.000 0.246 41 I C 2.191 178.326 176.117 0.029 0.000 1.093 41 I CA 2.005 63.353 61.300 0.080 0.000 1.355 41 I CB -0.466 37.571 38.000 0.062 0.000 1.046 41 I HN 0.126 nan 8.210 nan 0.000 0.413 42 D N 0.694 121.106 120.400 0.019 0.000 2.149 42 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 42 D C 1.991 178.257 176.300 -0.056 0.000 0.972 42 D CA 0.802 54.798 54.000 -0.007 0.000 0.835 42 D CB 0.026 40.830 40.800 0.007 0.000 0.966 42 D HN 0.125 nan 8.370 nan 0.000 0.476 43 L N 0.409 121.562 121.223 -0.117 0.000 2.083 43 L HA -0.109 4.230 4.340 -0.000 0.000 0.209 43 L C 2.282 179.044 176.870 -0.179 0.000 1.083 43 L CA 2.137 56.841 54.840 -0.228 0.000 0.752 43 L CB -0.937 40.839 42.059 -0.471 0.000 0.899 43 L HN 0.174 nan 8.230 nan 0.000 0.433 44 S N -1.111 114.520 115.700 -0.116 0.000 2.355 44 S HA -0.184 4.286 4.470 -0.000 0.000 0.222 44 S C 2.090 176.620 174.600 -0.116 0.000 1.031 44 S CA 1.347 59.499 58.200 -0.080 0.000 0.993 44 S CB -1.060 62.127 63.200 -0.023 0.000 0.859 44 S HN 0.465 nan 8.310 nan 0.000 0.453 45 L N 0.808 121.979 121.223 -0.088 0.000 2.079 45 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 45 L C 2.628 179.406 176.870 -0.153 0.000 1.081 45 L CA 1.399 56.183 54.840 -0.094 0.000 0.752 45 L CB -0.577 41.467 42.059 -0.025 0.000 0.896 45 L HN 0.353 nan 8.230 nan 0.000 0.433 46 I N -0.849 119.630 120.570 -0.152 0.000 2.202 46 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 46 I C 2.464 178.377 176.117 -0.341 0.000 1.091 46 I CA 1.478 62.625 61.300 -0.254 0.000 1.368 46 I CB -0.511 37.382 38.000 -0.178 0.000 1.058 46 I HN 0.250 nan 8.210 nan 0.000 0.410 47 T N 0.605 115.040 114.554 -0.198 0.000 2.699 47 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 47 T C 2.004 176.501 174.700 -0.338 0.000 1.036 47 T CA 1.175 63.181 62.100 -0.157 0.000 1.147 47 T CB -0.140 68.717 68.868 -0.018 0.000 0.862 47 T HN 0.134 nan 8.240 nan 0.000 0.446 48 K N 0.798 120.910 120.400 -0.479 0.000 2.057 48 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 48 K C 2.486 178.577 176.600 -0.848 0.000 1.050 48 K CA 1.180 56.944 56.287 -0.872 0.000 0.935 48 K CB -0.438 31.401 32.500 -1.101 0.000 0.715 48 K HN 0.309 nan 8.250 nan 0.000 0.439 49 Q N 0.714 120.230 119.800 -0.474 0.000 2.045 49 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 49 Q C 1.813 177.720 176.000 -0.156 0.000 0.991 49 Q CA 2.390 58.111 55.803 -0.137 0.000 0.851 49 Q CB -0.443 28.214 28.738 -0.135 0.000 0.911 49 Q HN 0.252 nan 8.270 nan 0.000 0.418 50 A N -0.428 122.171 122.820 -0.369 0.000 1.858 50 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 50 A C 2.045 179.399 177.584 -0.383 0.000 1.190 50 A CA 1.966 53.724 52.037 -0.465 0.000 0.617 50 A CB -1.395 17.439 19.000 -0.277 0.000 0.827 50 A HN 0.776 nan 8.150 nan 0.000 0.443 51 H N -1.779 117.078 119.070 -0.356 0.000 2.325 51 H HA -0.251 4.304 4.556 -0.000 0.000 0.293 51 H C 1.814 177.176 175.328 0.056 0.000 1.106 51 H CA 2.632 58.521 56.048 -0.265 0.000 1.247 51 H CB -0.284 29.175 29.762 -0.506 0.000 1.359 51 H HN 0.617 nan 8.280 nan 0.000 0.488 52 W N 0.682 121.925 121.300 -0.095 0.000 2.409 52 W HA 0.008 4.668 4.660 -0.000 0.000 0.299 52 W C 1.246 177.720 176.519 -0.076 0.000 1.203 52 W CA 0.830 58.130 57.345 -0.076 0.000 1.298 52 W CB -0.569 28.901 29.460 0.017 0.000 1.127 52 W HN 0.371 nan 8.180 nan 0.000 0.528 53 N N 0.354 119.114 118.700 0.101 0.000 2.276 53 N HA 0.059 4.799 4.740 -0.000 0.000 0.212 53 N C 0.411 175.839 175.510 -0.136 0.000 1.127 53 N CA 0.199 53.216 53.050 -0.055 0.000 0.834 53 N CB -0.052 38.407 38.487 -0.046 0.000 1.014 53 N HN 0.219 nan 8.380 nan 0.000 0.491 54 M N -0.429 119.140 119.600 -0.052 0.000 2.359 54 M HA 0.528 5.008 4.480 -0.000 0.000 0.322 54 M C -0.382 175.991 176.300 0.121 0.000 1.166 54 M CA -0.311 55.058 55.300 0.116 0.000 1.067 54 M CB 1.590 34.279 32.600 0.148 0.000 1.523 54 M HN -0.240 nan 8.290 nan 0.000 0.467 55 R N 0.220 120.797 120.500 0.128 0.000 2.663 55 R HA 0.817 5.156 4.340 -0.000 0.000 0.267 55 R C -0.723 175.615 176.300 0.062 0.000 1.038 55 R CA -0.248 55.821 56.100 -0.051 0.000 0.886 55 R CB 2.362 32.637 30.300 -0.042 0.000 1.249 55 R HN 1.179 nan 8.270 nan 0.000 0.463 56 G N 0.425 109.235 108.800 0.017 0.000 2.331 56 G HA2 0.227 4.187 3.960 -0.000 0.000 0.479 56 G HA3 0.227 4.187 3.960 -0.000 0.000 0.479 56 G C -1.211 173.746 174.900 0.095 0.000 1.262 56 G CA -0.564 44.571 45.100 0.059 0.000 1.029 56 G HN 0.759 nan 8.290 nan 0.000 0.487 57 A N -0.237 122.626 122.820 0.072 0.000 2.540 57 A HA 0.498 4.818 4.320 -0.000 0.000 0.239 57 A C 1.284 178.914 177.584 0.076 0.000 1.061 57 A CA 1.712 53.786 52.037 0.062 0.000 0.758 57 A CB -0.251 18.772 19.000 0.038 0.000 0.991 57 A HN 2.587 nan 8.150 nan 0.000 0.502 58 N N 0.069 118.804 118.700 0.060 0.000 2.725 58 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 58 N C 0.020 175.554 175.510 0.041 0.000 1.103 58 N CA 1.473 54.539 53.050 0.026 0.000 0.707 58 N CB -1.813 36.666 38.487 -0.012 0.000 1.043 58 N HN 0.810 nan 8.380 nan 0.000 0.553 59 F N 0.358 120.291 119.950 -0.029 0.000 2.051 59 F HA -0.097 4.430 4.527 -0.000 0.000 0.296 59 F C 2.070 177.855 175.800 -0.026 0.000 1.122 59 F CA 1.748 59.729 58.000 -0.032 0.000 1.201 59 F CB -0.577 38.391 39.000 -0.054 0.000 0.978 59 F HN 0.199 nan 8.300 nan 0.000 0.472 60 I N 1.412 121.718 120.570 -0.440 0.000 2.118 60 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 60 I C 2.490 178.397 176.117 -0.350 0.000 1.070 60 I CA 1.860 62.836 61.300 -0.540 0.000 1.327 60 I CB -1.267 36.660 38.000 -0.121 0.000 1.034 60 I HN 0.303 nan 8.210 nan 0.000 0.405 61 A N -0.537 122.150 122.820 -0.221 0.000 1.908 61 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 61 A C 2.387 179.820 177.584 -0.252 0.000 1.181 61 A CA 2.384 54.299 52.037 -0.204 0.000 0.627 61 A CB -1.311 17.589 19.000 -0.167 0.000 0.818 61 A HN 0.357 nan 8.150 nan 0.000 0.445 62 V N -0.295 119.472 119.914 -0.245 0.000 2.358 62 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 62 V C 2.483 178.420 176.094 -0.263 0.000 1.047 62 V CA 2.039 64.195 62.300 -0.240 0.000 1.035 62 V CB -1.032 30.703 31.823 -0.146 0.000 0.658 62 V HN 0.808 nan 8.190 nan 0.000 0.452 63 H N 0.749 119.547 119.070 -0.454 0.000 2.319 63 H HA -0.210 4.346 4.556 -0.000 0.000 0.297 63 H C 2.312 177.533 175.328 -0.179 0.000 1.097 63 H CA 2.394 58.186 56.048 -0.427 0.000 1.285 63 H CB 0.196 29.368 29.762 -0.984 0.000 1.368 63 H HN 0.567 nan 8.280 nan 0.000 0.495 64 E N 0.201 120.247 120.200 -0.257 0.000 2.072 64 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 64 E C 2.541 178.916 176.600 -0.375 0.000 0.982 64 E CA 0.703 56.943 56.400 -0.267 0.000 0.803 64 E CB -0.089 29.508 29.700 -0.171 0.000 0.755 64 E HN 0.460 nan 8.360 nan 0.000 0.453 65 M N 0.801 120.149 119.600 -0.420 0.000 2.106 65 M HA -0.222 4.258 4.480 -0.000 0.000 0.259 65 M C 1.882 177.588 176.300 -0.991 0.000 1.068 65 M CA 1.360 56.284 55.300 -0.628 0.000 1.100 65 M CB 0.019 32.270 32.600 -0.582 0.000 1.351 65 M HN 0.114 nan 8.290 nan 0.000 0.404 66 L N 0.884 121.654 121.223 -0.755 0.000 2.042 66 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 66 L C 2.207 178.714 176.870 -0.605 0.000 1.076 66 L CA 1.917 56.352 54.840 -0.675 0.000 0.749 66 L CB -1.440 40.406 42.059 -0.355 0.000 0.893 66 L HN 0.372 nan 8.230 nan 0.000 0.432 67 D N -0.724 119.303 120.400 -0.622 0.000 2.149 67 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 67 D C 2.085 178.160 176.300 -0.375 0.000 0.990 67 D CA 1.376 55.033 54.000 -0.571 0.000 0.839 67 D CB -0.032 40.443 40.800 -0.541 0.000 0.948 67 D HN 0.394 nan 8.370 nan 0.000 0.460 68 G N -0.083 108.478 108.800 -0.399 0.000 2.418 68 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 68 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 68 G C 1.460 176.267 174.900 -0.155 0.000 1.158 68 G CA 0.369 45.312 45.100 -0.262 0.000 0.771 68 G HN 0.175 nan 8.290 nan 0.000 0.545 69 F N 0.890 120.582 119.950 -0.429 0.000 2.069 69 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 69 F C 2.654 178.372 175.800 -0.136 0.000 1.113 69 F CA 0.963 58.637 58.000 -0.542 0.000 1.214 69 F CB -1.127 37.556 39.000 -0.528 0.000 0.978 69 F HN 0.067 nan 8.300 nan 0.000 0.474 70 R N -0.009 120.511 120.500 0.034 0.000 2.113 70 R HA -0.200 4.140 4.340 -0.000 0.000 0.244 70 R C 2.128 178.440 176.300 0.021 0.000 1.142 70 R CA 2.307 58.400 56.100 -0.013 0.000 0.953 70 R CB -0.657 29.541 30.300 -0.169 0.000 0.860 70 R HN 0.246 nan 8.270 nan 0.000 0.438 71 T N 0.302 114.850 114.554 -0.010 0.000 2.746 71 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 71 T C 1.725 176.467 174.700 0.069 0.000 1.039 71 T CA 1.409 63.514 62.100 0.008 0.000 1.142 71 T CB -0.229 68.625 68.868 -0.022 0.000 0.866 71 T HN 0.475 nan 8.240 nan 0.000 0.444 72 A N 1.058 123.973 122.820 0.158 0.000 1.898 72 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 72 A C 2.162 179.929 177.584 0.305 0.000 1.181 72 A CA 1.047 53.230 52.037 0.243 0.000 0.620 72 A CB -0.746 18.590 19.000 0.561 0.000 0.819 72 A HN 0.320 nan 8.150 nan 0.000 0.442 73 L N 0.117 121.567 121.223 0.379 0.000 1.956 73 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 73 L C 2.463 179.515 176.870 0.304 0.000 1.073 73 L CA 1.850 56.927 54.840 0.396 0.000 0.762 73 L CB -0.905 41.290 42.059 0.227 0.000 0.889 73 L HN 0.427 nan 8.230 nan 0.000 0.433 74 I N -1.438 119.229 120.570 0.162 0.000 2.236 74 I HA -0.449 3.721 4.170 -0.000 0.000 0.249 74 I C 2.813 178.962 176.117 0.053 0.000 1.102 74 I CA 1.448 62.804 61.300 0.093 0.000 1.365 74 I CB -0.500 37.526 38.000 0.043 0.000 1.051 74 I HN 0.515 nan 8.210 nan 0.000 0.420 75 C N 0.862 120.170 119.300 0.013 0.000 2.442 75 C HA -0.202 4.258 4.460 -0.000 0.000 0.279 75 C C 2.936 177.874 174.990 -0.087 0.000 1.237 75 C CA 1.141 60.112 59.018 -0.079 0.000 1.722 75 C CB -1.163 26.473 27.740 -0.173 0.000 2.056 75 C HN 0.474 nan 8.230 nan 0.000 0.469 76 H N 0.552 119.646 119.070 0.040 0.000 2.289 76 H HA -0.154 4.402 4.556 -0.000 0.000 0.296 76 H C 2.326 177.553 175.328 -0.169 0.000 1.091 76 H CA 2.073 58.092 56.048 -0.048 0.000 1.274 76 H CB -1.140 28.634 29.762 0.020 0.000 1.364 76 H HN 0.607 nan 8.280 nan 0.000 0.490 77 L N 0.566 121.795 121.223 0.010 0.000 1.978 77 L HA -0.258 4.082 4.340 -0.000 0.000 0.218 77 L C 2.624 179.448 176.870 -0.076 0.000 1.075 77 L CA 1.986 56.771 54.840 -0.093 0.000 0.767 77 L CB -0.545 41.566 42.059 0.086 0.000 0.890 77 L HN 0.243 nan 8.230 nan 0.000 0.434 78 A N -0.957 121.845 122.820 -0.030 0.000 1.933 78 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 78 A C 2.179 179.735 177.584 -0.047 0.000 1.175 78 A CA 2.193 54.210 52.037 -0.033 0.000 0.628 78 A CB -1.067 17.920 19.000 -0.021 0.000 0.814 78 A HN 0.598 nan 8.150 nan 0.000 0.444 79 T N 0.151 114.673 114.554 -0.053 0.000 2.788 79 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 79 T C 1.922 176.582 174.700 -0.068 0.000 1.044 79 T CA 1.776 63.846 62.100 -0.051 0.000 1.139 79 T CB -0.303 68.544 68.868 -0.034 0.000 0.867 79 T HN 0.486 nan 8.240 nan 0.000 0.454 80 M N 0.925 120.462 119.600 -0.105 0.000 2.123 80 M HA 0.045 4.525 4.480 -0.000 0.000 0.263 80 M C 2.948 179.194 176.300 -0.089 0.000 1.069 80 M CA 1.435 56.660 55.300 -0.124 0.000 1.133 80 M CB -0.562 31.911 32.600 -0.211 0.000 1.356 80 M HN 0.283 nan 8.290 nan 0.000 0.415 81 A N 0.568 123.340 122.820 -0.080 0.000 1.917 81 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 81 A C 1.939 179.496 177.584 -0.044 0.000 1.182 81 A CA 2.097 54.102 52.037 -0.054 0.000 0.633 81 A CB -0.827 18.149 19.000 -0.040 0.000 0.819 81 A HN 0.561 nan 8.150 nan 0.000 0.448 82 E N -1.316 118.858 120.200 -0.044 0.000 2.072 82 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 82 E C 2.316 178.891 176.600 -0.040 0.000 0.985 82 E CA 1.084 57.461 56.400 -0.038 0.000 0.801 82 E CB -0.100 29.579 29.700 -0.035 0.000 0.750 82 E HN 0.452 nan 8.360 nan 0.000 0.452 83 R N 1.255 121.727 120.500 -0.047 0.000 2.073 83 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 83 R C 1.958 178.232 176.300 -0.044 0.000 1.134 83 R CA 1.769 57.841 56.100 -0.046 0.000 0.952 83 R CB -0.847 29.422 30.300 -0.052 0.000 0.850 83 R HN 0.150 nan 8.270 nan 0.000 0.433 84 A N -0.280 122.512 122.820 -0.045 0.000 1.865 84 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 84 A C 2.356 179.919 177.584 -0.035 0.000 1.191 84 A CA 2.021 54.035 52.037 -0.039 0.000 0.623 84 A CB -0.884 18.092 19.000 -0.039 0.000 0.826 84 A HN 0.189 nan 8.150 nan 0.000 0.444 85 V N -0.076 119.818 119.914 -0.033 0.000 2.626 85 V HA -0.289 3.831 4.120 -0.000 0.000 0.252 85 V C 2.523 178.594 176.094 -0.037 0.000 1.067 85 V CA 2.130 64.412 62.300 -0.030 0.000 1.081 85 V CB -0.932 30.876 31.823 -0.026 0.000 0.686 85 V HN 0.644 nan 8.190 nan 0.000 0.468 86 Q N -0.431 119.344 119.800 -0.041 0.000 2.224 86 Q HA -0.017 4.322 4.340 -0.000 0.000 0.203 86 Q C 1.958 177.924 176.000 -0.057 0.000 0.970 86 Q CA 1.065 56.839 55.803 -0.049 0.000 0.865 86 Q CB -0.083 28.628 28.738 -0.045 0.000 0.922 86 Q HN 0.540 nan 8.270 nan 0.000 0.445 87 L N -0.965 120.229 121.223 -0.049 0.000 2.591 87 L HA 0.149 4.488 4.340 -0.000 0.000 0.228 87 L C 1.055 177.898 176.870 -0.045 0.000 1.133 87 L CA 0.462 55.273 54.840 -0.047 0.000 0.880 87 L CB 0.094 42.130 42.059 -0.038 0.000 1.033 87 L HN 0.442 nan 8.230 nan 0.000 0.450 88 G N -0.625 108.149 108.800 -0.044 0.000 2.179 88 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 88 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 88 G C 0.576 175.465 174.900 -0.018 0.000 0.990 88 G CA -0.223 44.858 45.100 -0.033 0.000 0.646 88 G HN 0.485 nan 8.290 nan 0.000 0.517 89 G N -1.078 107.710 108.800 -0.020 0.000 2.508 89 G HA2 0.603 4.563 3.960 -0.000 0.000 0.278 89 G HA3 0.603 4.563 3.960 -0.000 0.000 0.278 89 G C -0.428 174.464 174.900 -0.012 0.000 1.389 89 G CA 0.174 45.266 45.100 -0.014 0.000 1.050 89 G HN 1.021 nan 8.290 nan 0.000 0.522 90 V N 0.360 120.268 119.914 -0.010 0.000 2.443 90 V HA 0.579 4.699 4.120 -0.000 0.000 0.293 90 V C 0.438 176.526 176.094 -0.010 0.000 1.021 90 V CA -0.797 61.498 62.300 -0.008 0.000 0.848 90 V CB 1.110 32.932 31.823 -0.002 0.000 0.998 90 V HN 1.051 nan 8.190 nan 0.000 0.424 91 A N 6.669 129.482 122.820 -0.012 0.000 2.454 91 A HA 0.654 4.974 4.320 -0.000 0.000 0.260 91 A C -0.371 177.209 177.584 -0.006 0.000 1.106 91 A CA 0.024 52.053 52.037 -0.014 0.000 0.780 91 A CB -0.060 18.930 19.000 -0.017 0.000 1.044 91 A HN 0.810 nan 8.150 nan 0.000 0.498 92 L N 3.144 124.364 121.223 -0.005 0.000 2.280 92 L HA 0.606 4.946 4.340 -0.000 0.000 0.287 92 L C 0.960 177.833 176.870 0.006 0.000 1.023 92 L CA -0.113 54.728 54.840 0.002 0.000 0.819 92 L CB 1.749 43.810 42.059 0.003 0.000 1.212 92 L HN 0.862 nan 8.230 nan 0.000 0.420 93 G N 0.698 109.504 108.800 0.010 0.000 4.765 93 G HA2 0.096 4.056 3.960 -0.000 0.000 0.276 93 G HA3 0.096 4.056 3.960 -0.000 0.000 0.276 93 G C 0.254 175.166 174.900 0.019 0.000 0.986 93 G CA -0.038 45.071 45.100 0.016 0.000 0.755 93 G HN 0.518 nan 8.290 nan 0.000 0.391 94 T N -2.355 112.210 114.554 0.018 0.000 2.882 94 T HA 0.358 4.707 4.350 -0.000 0.000 0.287 94 T C 1.672 176.387 174.700 0.024 0.000 1.014 94 T CA 0.545 62.657 62.100 0.020 0.000 1.049 94 T CB 1.562 70.441 68.868 0.018 0.000 1.001 94 T HN -0.106 nan 8.240 nan 0.000 0.525 95 T N 1.873 116.443 114.554 0.027 0.000 2.635 95 T HA -0.211 4.138 4.350 -0.000 0.000 0.267 95 T C 2.299 177.017 174.700 0.029 0.000 1.040 95 T CA 1.854 63.972 62.100 0.031 0.000 1.156 95 T CB -0.404 68.484 68.868 0.033 0.000 0.863 95 T HN 0.800 nan 8.240 nan 0.000 0.430 96 Q N 1.202 121.017 119.800 0.025 0.000 2.077 96 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 96 Q C 2.509 178.522 176.000 0.022 0.000 0.989 96 Q CA 1.357 57.174 55.803 0.023 0.000 0.853 96 Q CB -1.514 27.236 28.738 0.020 0.000 0.907 96 Q HN 0.459 nan 8.270 nan 0.000 0.418 97 V N 1.742 121.668 119.914 0.021 0.000 2.343 97 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 97 V C 2.565 178.673 176.094 0.022 0.000 1.051 97 V CA 1.402 63.713 62.300 0.019 0.000 1.036 97 V CB -0.544 31.289 31.823 0.017 0.000 0.654 97 V HN 0.238 nan 8.190 nan 0.000 0.451 98 I N 0.797 121.382 120.570 0.026 0.000 2.142 98 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 98 I C 2.502 178.637 176.117 0.030 0.000 1.078 98 I CA 1.865 63.182 61.300 0.029 0.000 1.343 98 I CB -1.723 36.296 38.000 0.032 0.000 1.046 98 I HN 0.489 nan 8.210 nan 0.000 0.405 99 N N 1.594 120.313 118.700 0.031 0.000 2.018 99 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 99 N C 1.970 177.498 175.510 0.029 0.000 1.043 99 N CA 2.885 55.955 53.050 0.033 0.000 0.856 99 N CB -0.095 38.412 38.487 0.034 0.000 1.042 99 N HN 0.437 nan 8.380 nan 0.000 0.423 100 S N -0.491 115.224 115.700 0.025 0.000 2.423 100 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 100 S C 1.273 175.886 174.600 0.021 0.000 1.014 100 S CA 0.727 58.940 58.200 0.022 0.000 0.965 100 S CB -0.087 63.124 63.200 0.019 0.000 0.785 100 S HN 0.390 nan 8.310 nan 0.000 0.495 101 K N 1.498 121.911 120.400 0.022 0.000 2.593 101 K HA 0.207 4.527 4.320 -0.000 0.000 0.208 101 K C -0.085 176.529 176.600 0.023 0.000 1.051 101 K CA -0.068 56.231 56.287 0.020 0.000 1.111 101 K CB 0.939 33.450 32.500 0.018 0.000 0.849 101 K HN 0.301 nan 8.250 nan 0.000 0.479 102 T N 1.896 116.465 114.554 0.026 0.000 2.806 102 T HA 0.212 4.562 4.350 -0.000 0.000 0.290 102 T C -1.754 172.961 174.700 0.025 0.000 0.966 102 T CA -1.746 60.370 62.100 0.027 0.000 1.060 102 T CB 0.895 69.781 68.868 0.030 0.000 0.927 102 T HN 0.036 nan 8.240 nan 0.000 0.485 103 P HA 0.257 nan 4.420 nan 0.000 0.257 103 P C -0.396 176.916 177.300 0.019 0.000 1.325 103 P CA -0.057 63.054 63.100 0.019 0.000 0.850 103 P CB 0.102 31.811 31.700 0.016 0.000 1.324 104 L N 0.116 121.354 121.223 0.024 0.000 2.317 104 L HA 0.410 4.750 4.340 -0.000 0.000 0.281 104 L C 0.788 177.688 176.870 0.051 0.000 1.024 104 L CA -1.157 53.704 54.840 0.035 0.000 0.810 104 L CB 1.918 43.995 42.059 0.030 0.000 1.240 104 L HN -0.167 nan 8.230 nan 0.000 0.427 105 K N 1.720 122.153 120.400 0.056 0.000 2.469 105 K HA 0.046 4.366 4.320 -0.000 0.000 0.274 105 K C 0.297 176.946 176.600 0.082 0.000 0.983 105 K CA -0.104 56.216 56.287 0.055 0.000 0.974 105 K CB 0.847 33.372 32.500 0.041 0.000 0.913 105 K HN 0.588 nan 8.250 nan 0.000 0.493 106 S N 2.581 118.325 115.700 0.074 0.000 2.560 106 S HA -0.052 4.418 4.470 -0.000 0.000 0.284 106 S C -0.757 173.924 174.600 0.134 0.000 1.327 106 S CA -0.381 57.881 58.200 0.103 0.000 1.055 106 S CB 0.106 63.353 63.200 0.079 0.000 0.868 106 S HN 0.464 nan 8.310 nan 0.000 0.506 107 Y N 5.028 125.364 120.300 0.061 0.000 2.309 107 Y HA 0.373 4.922 4.550 -0.000 0.000 0.327 107 Y C -2.001 173.947 175.900 0.080 0.000 1.172 107 Y CA -1.900 56.246 58.100 0.077 0.000 1.280 107 Y CB 0.614 39.132 38.460 0.097 0.000 1.234 107 Y HN 0.549 nan 8.280 nan 0.000 0.512 108 P HA -0.017 nan 4.420 nan 0.000 0.261 108 P C -0.470 176.868 177.300 0.063 0.000 1.203 108 P CA 0.280 63.282 63.100 -0.164 0.000 0.767 108 P CB 0.458 31.950 31.700 -0.348 0.000 0.785 109 L N 2.987 124.280 121.223 0.117 0.000 2.627 109 L HA 0.073 4.413 4.340 -0.000 0.000 0.232 109 L C 1.132 178.101 176.870 0.164 0.000 1.150 109 L CA 1.127 56.073 54.840 0.176 0.000 0.917 109 L CB -0.753 41.395 42.059 0.148 0.000 1.104 109 L HN 0.350 nan 8.230 nan 0.000 0.445 110 D N -1.133 119.343 120.400 0.126 0.000 2.473 110 D HA 0.065 4.705 4.640 -0.000 0.000 0.242 110 D C 0.860 177.289 176.300 0.216 0.000 1.106 110 D CA -0.114 53.979 54.000 0.156 0.000 0.854 110 D CB -0.118 40.728 40.800 0.077 0.000 1.192 110 D HN 0.289 nan 8.370 nan 0.000 0.503 111 I N -1.044 119.577 120.570 0.085 0.000 2.696 111 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 111 I C 0.473 176.662 176.117 0.120 0.000 1.129 111 I CA -0.169 61.136 61.300 0.009 0.000 1.410 111 I CB 0.820 38.655 38.000 -0.276 0.000 1.399 111 I HN -0.261 nan 8.210 nan 0.000 0.579 112 H N 2.052 121.119 119.070 -0.005 0.000 2.179 112 H HA 0.157 4.713 4.556 -0.000 0.000 0.246 112 H C 0.584 176.027 175.328 0.192 0.000 0.904 112 H CA 0.122 56.263 56.048 0.154 0.000 1.113 112 H CB -0.143 29.675 29.762 0.095 0.000 1.396 112 H HN 0.697 nan 8.280 nan 0.000 0.484 113 N N 1.929 120.757 118.700 0.214 0.000 2.151 113 N HA -0.123 4.617 4.740 -0.000 0.000 0.265 113 N C 1.378 177.009 175.510 0.202 0.000 1.254 113 N CA 0.343 53.488 53.050 0.159 0.000 0.823 113 N CB 0.872 39.410 38.487 0.086 0.000 1.061 113 N HN 0.045 nan 8.380 nan 0.000 0.472 114 V N 3.593 123.629 119.914 0.203 0.000 2.282 114 V HA -0.277 3.842 4.120 -0.000 0.000 0.249 114 V C 2.460 178.656 176.094 0.169 0.000 1.057 114 V CA 1.702 64.131 62.300 0.214 0.000 1.032 114 V CB -0.492 31.429 31.823 0.164 0.000 0.645 114 V HN 0.675 nan 8.190 nan 0.000 0.447 115 Q N -0.347 119.517 119.800 0.107 0.000 2.061 115 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 115 Q C 2.072 178.113 176.000 0.068 0.000 0.984 115 Q CA 1.859 57.706 55.803 0.075 0.000 0.846 115 Q CB -0.730 28.038 28.738 0.049 0.000 0.902 115 Q HN 0.657 nan 8.270 nan 0.000 0.421 116 D N -0.041 120.382 120.400 0.039 0.000 2.106 116 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 116 D C 1.887 178.175 176.300 -0.019 0.000 0.997 116 D CA 1.187 55.167 54.000 -0.033 0.000 0.834 116 D CB -0.444 40.289 40.800 -0.112 0.000 0.956 116 D HN 0.374 nan 8.370 nan 0.000 0.448 117 H N -0.297 118.841 119.070 0.113 0.000 2.387 117 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 117 H C 2.248 177.675 175.328 0.165 0.000 1.099 117 H CA 0.615 56.779 56.048 0.193 0.000 1.315 117 H CB -0.252 29.628 29.762 0.196 0.000 1.380 117 H HN 0.097 nan 8.280 nan 0.000 0.513 118 L N 1.135 122.487 121.223 0.215 0.000 2.017 118 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 118 L C 2.459 179.399 176.870 0.117 0.000 1.073 118 L CA 1.613 56.532 54.840 0.131 0.000 0.745 118 L CB -0.455 41.653 42.059 0.080 0.000 0.894 118 L HN 0.093 nan 8.230 nan 0.000 0.432 119 K N -0.866 119.591 120.400 0.095 0.000 2.026 119 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 119 K C 2.032 178.689 176.600 0.095 0.000 1.048 119 K CA 1.274 57.605 56.287 0.074 0.000 0.929 119 K CB -0.151 32.373 32.500 0.040 0.000 0.713 119 K HN 0.230 nan 8.250 nan 0.000 0.439 120 E N 0.959 121.223 120.200 0.106 0.000 2.077 120 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 120 E C 2.152 178.929 176.600 0.295 0.000 0.989 120 E CA 1.085 57.563 56.400 0.130 0.000 0.800 120 E CB -0.218 29.473 29.700 -0.015 0.000 0.746 120 E HN 0.304 nan 8.360 nan 0.000 0.452 121 L N 0.496 121.930 121.223 0.351 0.000 2.027 121 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 121 L C 2.625 179.659 176.870 0.272 0.000 1.074 121 L CA 1.088 56.131 54.840 0.339 0.000 0.745 121 L CB -0.634 41.541 42.059 0.194 0.000 0.898 121 L HN 0.059 nan 8.230 nan 0.000 0.433 122 A N 0.238 123.149 122.820 0.152 0.000 1.903 122 A HA -0.305 4.014 4.320 -0.000 0.000 0.219 122 A C 1.913 179.593 177.584 0.161 0.000 1.191 122 A CA 2.407 54.518 52.037 0.123 0.000 0.638 122 A CB -0.709 18.345 19.000 0.090 0.000 0.823 122 A HN 0.405 nan 8.150 nan 0.000 0.451 123 D N -0.533 119.954 120.400 0.146 0.000 2.078 123 D HA -0.149 4.490 4.640 -0.000 0.000 0.193 123 D C 2.266 178.644 176.300 0.131 0.000 0.990 123 D CA 1.459 55.529 54.000 0.118 0.000 0.827 123 D CB -0.427 40.428 40.800 0.091 0.000 0.975 123 D HN 0.425 nan 8.370 nan 0.000 0.451 124 R N 0.023 120.626 120.500 0.171 0.000 2.091 124 R HA -0.168 4.171 4.340 -0.000 0.000 0.238 124 R C 2.417 178.759 176.300 0.070 0.000 1.136 124 R CA 0.869 57.042 56.100 0.123 0.000 0.959 124 R CB -1.116 29.279 30.300 0.159 0.000 0.856 124 R HN 0.360 nan 8.270 nan 0.000 0.437 125 Y N 1.433 121.735 120.300 0.005 0.000 2.181 125 Y HA -0.148 4.401 4.550 -0.000 0.000 0.288 125 Y C 2.751 178.621 175.900 -0.050 0.000 1.146 125 Y CA 1.322 59.396 58.100 -0.043 0.000 1.164 125 Y CB -0.631 37.818 38.460 -0.017 0.000 0.982 125 Y HN 0.143 nan 8.280 nan 0.000 0.515 126 A N -0.075 122.831 122.820 0.143 0.000 1.883 126 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 126 A C 2.137 179.733 177.584 0.021 0.000 1.186 126 A CA 2.001 54.081 52.037 0.071 0.000 0.624 126 A CB -1.052 17.992 19.000 0.074 0.000 0.822 126 A HN 0.360 nan 8.150 nan 0.000 0.444 127 I N -0.270 120.310 120.570 0.015 0.000 2.091 127 I HA -0.233 3.937 4.170 -0.000 0.000 0.239 127 I C 2.490 178.584 176.117 -0.039 0.000 1.061 127 I CA 1.484 62.780 61.300 -0.006 0.000 1.317 127 I CB -0.621 37.377 38.000 -0.002 0.000 1.031 127 I HN 0.154 nan 8.210 nan 0.000 0.401 128 V N 0.602 120.460 119.914 -0.094 0.000 2.343 128 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 128 V C 2.638 178.653 176.094 -0.131 0.000 1.051 128 V CA 1.799 64.005 62.300 -0.157 0.000 1.036 128 V CB -1.472 30.128 31.823 -0.371 0.000 0.654 128 V HN 0.510 nan 8.190 nan 0.000 0.451 129 A N 0.816 123.562 122.820 -0.124 0.000 1.865 129 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 129 A C 2.102 179.654 177.584 -0.053 0.000 1.191 129 A CA 2.237 54.218 52.037 -0.094 0.000 0.623 129 A CB -0.749 18.220 19.000 -0.052 0.000 0.826 129 A HN 0.594 nan 8.150 nan 0.000 0.444 130 N N 0.183 118.864 118.700 -0.032 0.000 2.120 130 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 130 N C 1.530 177.030 175.510 -0.017 0.000 1.024 130 N CA 1.548 54.586 53.050 -0.020 0.000 0.852 130 N CB -0.539 37.943 38.487 -0.009 0.000 1.003 130 N HN 0.598 nan 8.380 nan 0.000 0.424 131 D N 0.972 121.364 120.400 -0.013 0.000 2.084 131 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 131 D C 1.934 178.237 176.300 0.006 0.000 0.990 131 D CA 0.630 54.629 54.000 -0.001 0.000 0.826 131 D CB -0.380 40.423 40.800 0.006 0.000 0.971 131 D HN 0.004 nan 8.370 nan 0.000 0.453 132 V N 0.675 120.602 119.914 0.022 0.000 2.490 132 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 132 V C 2.648 178.738 176.094 -0.007 0.000 1.061 132 V CA 2.276 64.598 62.300 0.037 0.000 1.064 132 V CB -0.479 31.414 31.823 0.117 0.000 0.670 132 V HN 0.181 nan 8.190 nan 0.000 0.461 133 R N -0.274 120.213 120.500 -0.023 0.000 2.096 133 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 133 R C 2.349 178.632 176.300 -0.029 0.000 1.127 133 R CA 1.891 57.969 56.100 -0.036 0.000 0.968 133 R CB -0.185 30.090 30.300 -0.042 0.000 0.861 133 R HN 0.511 nan 8.270 nan 0.000 0.440 134 K N -0.299 120.089 120.400 -0.020 0.000 2.031 134 K HA 0.007 4.326 4.320 -0.000 0.000 0.205 134 K C 2.082 178.671 176.600 -0.018 0.000 1.049 134 K CA 1.087 57.363 56.287 -0.018 0.000 0.939 134 K CB -0.130 32.363 32.500 -0.012 0.000 0.717 134 K HN 0.190 nan 8.250 nan 0.000 0.438 135 A N 1.725 124.536 122.820 -0.015 0.000 2.042 135 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 135 A C 2.043 179.612 177.584 -0.026 0.000 1.167 135 A CA 1.392 53.418 52.037 -0.018 0.000 0.649 135 A CB -0.859 18.132 19.000 -0.016 0.000 0.809 135 A HN 0.231 nan 8.150 nan 0.000 0.457 136 I N -0.582 119.970 120.570 -0.030 0.000 2.208 136 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 136 I C 2.673 178.772 176.117 -0.029 0.000 1.097 136 I CA 1.273 62.553 61.300 -0.035 0.000 1.363 136 I CB -0.730 37.247 38.000 -0.039 0.000 1.051 136 I HN 0.410 nan 8.210 nan 0.000 0.413 137 G N 1.258 110.042 108.800 -0.025 0.000 2.414 137 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 137 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 137 G C 1.364 176.252 174.900 -0.020 0.000 1.188 137 G CA 0.690 45.777 45.100 -0.022 0.000 0.783 137 G HN 0.632 nan 8.290 nan 0.000 0.537 138 E N 0.665 120.854 120.200 -0.018 0.000 2.526 138 E HA 0.324 4.674 4.350 -0.000 0.000 0.198 138 E C 0.873 177.461 176.600 -0.019 0.000 1.091 138 E CA 0.185 56.575 56.400 -0.017 0.000 0.880 138 E CB -0.035 29.657 29.700 -0.014 0.000 0.873 138 E HN 0.276 nan 8.360 nan 0.000 0.527 139 A N 1.405 124.211 122.820 -0.023 0.000 2.279 139 A HA 0.269 4.589 4.320 -0.000 0.000 0.306 139 A C 0.345 177.915 177.584 -0.023 0.000 1.300 139 A CA -0.728 51.294 52.037 -0.025 0.000 0.925 139 A CB 0.840 19.821 19.000 -0.032 0.000 1.152 139 A HN -0.012 nan 8.150 nan 0.000 0.544 140 K N 1.049 121.436 120.400 -0.021 0.000 2.186 140 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 140 K C 0.343 176.931 176.600 -0.020 0.000 1.052 140 K CA 0.822 57.098 56.287 -0.019 0.000 0.965 140 K CB 0.030 32.520 32.500 -0.016 0.000 0.746 140 K HN 0.778 nan 8.250 nan 0.000 0.457 141 D N 1.146 121.532 120.400 -0.023 0.000 2.346 141 D HA -0.028 4.612 4.640 -0.000 0.000 0.260 141 D C 0.285 176.570 176.300 -0.025 0.000 1.252 141 D CA 0.128 54.114 54.000 -0.024 0.000 0.895 141 D CB 0.551 41.335 40.800 -0.027 0.000 1.097 141 D HN 0.002 nan 8.370 nan 0.000 0.489 142 D N 3.377 123.763 120.400 -0.023 0.000 2.126 142 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 142 D C 1.041 177.326 176.300 -0.025 0.000 1.001 142 D CA 1.259 55.245 54.000 -0.023 0.000 0.841 142 D CB 0.093 40.881 40.800 -0.020 0.000 0.949 142 D HN 0.565 nan 8.370 nan 0.000 0.446 143 D N 0.052 120.437 120.400 -0.026 0.000 2.106 143 D HA -0.114 4.526 4.640 -0.000 0.000 0.191 143 D C 2.092 178.373 176.300 -0.032 0.000 0.997 143 D CA 1.370 55.353 54.000 -0.027 0.000 0.834 143 D CB -0.717 40.067 40.800 -0.028 0.000 0.956 143 D HN 0.174 nan 8.370 nan 0.000 0.448 144 T N 0.522 115.054 114.554 -0.035 0.000 2.833 144 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 144 T C 1.937 176.610 174.700 -0.045 0.000 1.054 144 T CA 1.356 63.430 62.100 -0.043 0.000 1.135 144 T CB -0.238 68.604 68.868 -0.043 0.000 0.869 144 T HN 0.218 nan 8.240 nan 0.000 0.466 145 A N 1.532 124.329 122.820 -0.038 0.000 1.898 145 A HA -0.114 4.205 4.320 -0.000 0.000 0.216 145 A C 2.085 179.645 177.584 -0.040 0.000 1.181 145 A CA 1.955 53.969 52.037 -0.038 0.000 0.620 145 A CB -0.837 18.144 19.000 -0.032 0.000 0.819 145 A HN 0.515 nan 8.150 nan 0.000 0.442 146 D N -0.177 120.203 120.400 -0.034 0.000 2.123 146 D HA -0.144 4.495 4.640 -0.000 0.000 0.196 146 D C 1.743 178.024 176.300 -0.032 0.000 0.992 146 D CA 1.480 55.462 54.000 -0.030 0.000 0.833 146 D CB -0.204 40.582 40.800 -0.023 0.000 0.954 146 D HN 0.476 nan 8.370 nan 0.000 0.455 147 I N 0.057 120.606 120.570 -0.035 0.000 2.163 147 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 147 I C 2.229 178.309 176.117 -0.062 0.000 1.085 147 I CA 0.862 62.141 61.300 -0.036 0.000 1.347 147 I CB -0.262 37.708 38.000 -0.050 0.000 1.044 147 I HN 0.176 nan 8.210 nan 0.000 0.408 148 L N -0.213 120.963 121.223 -0.079 0.000 2.141 148 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 148 L C 2.549 179.363 176.870 -0.093 0.000 1.094 148 L CA 1.202 55.984 54.840 -0.097 0.000 0.763 148 L CB -0.892 41.120 42.059 -0.077 0.000 0.908 148 L HN 0.246 nan 8.230 nan 0.000 0.437 149 T N 0.018 114.529 114.554 -0.073 0.000 2.777 149 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 149 T C 2.100 176.746 174.700 -0.090 0.000 1.040 149 T CA 1.277 63.334 62.100 -0.072 0.000 1.141 149 T CB -0.218 68.619 68.868 -0.051 0.000 0.868 149 T HN 0.428 nan 8.240 nan 0.000 0.444 150 A N 1.582 124.362 122.820 -0.068 0.000 1.902 150 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 150 A C 2.651 180.114 177.584 -0.201 0.000 1.181 150 A CA 1.905 53.917 52.037 -0.041 0.000 0.623 150 A CB -1.162 17.877 19.000 0.064 0.000 0.818 150 A HN 0.508 nan 8.150 nan 0.000 0.443 151 A N -0.858 121.743 122.820 -0.365 0.000 1.877 151 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 151 A C 2.504 179.832 177.584 -0.427 0.000 1.186 151 A CA 2.223 53.792 52.037 -0.779 0.000 0.620 151 A CB -1.089 17.652 19.000 -0.432 0.000 0.822 151 A HN 0.600 nan 8.150 nan 0.000 0.443 152 S N -0.698 114.867 115.700 -0.225 0.000 2.359 152 S HA -0.258 4.212 4.470 -0.000 0.000 0.224 152 S C 2.190 176.657 174.600 -0.223 0.000 1.035 152 S CA 1.873 59.970 58.200 -0.172 0.000 1.018 152 S CB -0.384 62.749 63.200 -0.110 0.000 0.876 152 S HN 0.554 nan 8.310 nan 0.000 0.448 153 R N 0.672 121.051 120.500 -0.201 0.000 2.119 153 R HA -0.134 4.206 4.340 -0.000 0.000 0.246 153 R C 1.834 177.969 176.300 -0.275 0.000 1.146 153 R CA 2.247 58.237 56.100 -0.183 0.000 0.962 153 R CB -0.419 29.807 30.300 -0.122 0.000 0.863 153 R HN 0.423 nan 8.270 nan 0.000 0.442 154 D N -0.599 119.561 120.400 -0.400 0.000 2.103 154 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 154 D C 1.763 177.362 176.300 -1.167 0.000 0.978 154 D CA 0.666 54.222 54.000 -0.740 0.000 0.829 154 D CB -0.084 40.343 40.800 -0.622 0.000 0.981 154 D HN 0.105 nan 8.370 nan 0.000 0.464 155 L N 1.199 121.965 121.223 -0.761 0.000 2.079 155 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 155 L C 1.636 178.321 176.870 -0.308 0.000 1.081 155 L CA 1.687 56.211 54.840 -0.528 0.000 0.752 155 L CB -0.898 40.964 42.059 -0.329 0.000 0.896 155 L HN 0.019 nan 8.230 nan 0.000 0.433 156 D N -0.583 119.664 120.400 -0.255 0.000 2.117 156 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 156 D C 2.190 178.454 176.300 -0.059 0.000 0.982 156 D CA 0.957 54.884 54.000 -0.121 0.000 0.828 156 D CB 0.055 40.784 40.800 -0.117 0.000 0.967 156 D HN 0.242 nan 8.370 nan 0.000 0.464 157 K N -0.005 120.306 120.400 -0.149 0.000 2.057 157 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 157 K C 2.168 178.757 176.600 -0.017 0.000 1.049 157 K CA 0.900 57.173 56.287 -0.024 0.000 0.931 157 K CB -0.240 32.185 32.500 -0.124 0.000 0.714 157 K HN 0.170 nan 8.250 nan 0.000 0.440 158 F N 0.682 120.405 119.950 -0.379 0.000 2.102 158 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 158 F C 2.375 177.961 175.800 -0.357 0.000 1.105 158 F CA 0.017 57.579 58.000 -0.729 0.000 1.239 158 F CB -0.328 38.037 39.000 -1.059 0.000 0.991 158 F HN 0.112 nan 8.300 nan 0.000 0.474 159 L N 0.559 121.813 121.223 0.051 0.000 2.013 159 L HA -0.259 4.080 4.340 -0.000 0.000 0.212 159 L C 2.191 179.169 176.870 0.179 0.000 1.073 159 L CA 1.887 56.780 54.840 0.090 0.000 0.753 159 L CB -1.221 40.909 42.059 0.118 0.000 0.890 159 L HN 0.365 nan 8.230 nan 0.000 0.432 160 W N -0.229 121.091 121.300 0.034 0.000 2.318 160 W HA -0.285 4.375 4.660 -0.000 0.000 0.313 160 W C 2.264 178.945 176.519 0.270 0.000 1.221 160 W CA 1.770 59.178 57.345 0.106 0.000 1.266 160 W CB -0.914 28.582 29.460 0.061 0.000 1.150 160 W HN 0.192 nan 8.180 nan 0.000 0.496 161 F N 0.625 120.454 119.950 -0.201 0.000 2.102 161 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 161 F C 2.435 178.149 175.800 -0.143 0.000 1.105 161 F CA 1.435 59.234 58.000 -0.334 0.000 1.239 161 F CB -1.439 37.541 39.000 -0.035 0.000 0.991 161 F HN -0.098 nan 8.300 nan 0.000 0.474 162 I N -0.232 120.429 120.570 0.151 0.000 2.127 162 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 162 I C 2.325 178.461 176.117 0.032 0.000 1.075 162 I CA 1.550 62.879 61.300 0.049 0.000 1.334 162 I CB -0.621 37.346 38.000 -0.055 0.000 1.040 162 I HN 0.155 nan 8.210 nan 0.000 0.405 163 E N 0.711 120.952 120.200 0.067 0.000 2.058 163 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 163 E C 2.257 178.893 176.600 0.060 0.000 0.997 163 E CA 1.697 58.147 56.400 0.084 0.000 0.801 163 E CB -0.113 29.674 29.700 0.145 0.000 0.746 163 E HN 0.359 nan 8.360 nan 0.000 0.450 164 S N 0.979 116.698 115.700 0.031 0.000 2.465 164 S HA -0.092 4.378 4.470 -0.000 0.000 0.241 164 S C 1.385 175.949 174.600 -0.060 0.000 1.000 164 S CA 0.597 58.787 58.200 -0.017 0.000 0.964 164 S CB -0.131 62.971 63.200 -0.164 0.000 0.763 164 S HN 0.251 nan 8.310 nan 0.000 0.512 165 N N 0.629 119.289 118.700 -0.068 0.000 2.392 165 N HA 0.194 4.934 4.740 -0.000 0.000 0.177 165 N C 0.121 175.618 175.510 -0.021 0.000 1.066 165 N CA 0.192 53.200 53.050 -0.070 0.000 0.895 165 N CB 0.215 38.646 38.487 -0.093 0.000 0.988 165 N HN 0.394 nan 8.380 nan 0.000 0.457 166 I N 3.042 123.615 120.570 0.004 0.000 2.452 166 I HA -0.022 4.148 4.170 -0.000 0.000 0.287 166 I C 0.997 177.127 176.117 0.021 0.000 1.079 166 I CA -0.182 61.131 61.300 0.022 0.000 1.387 166 I CB 0.446 38.467 38.000 0.036 0.000 1.404 166 I HN 0.104 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.211 120.200 0.018 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.410 56.400 0.017 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440