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 2bwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIWI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GNFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.058 176.094 -0.061 0.000 1.182 1 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 3.296 124.451 121.223 -0.113 0.000 2.379 2 L HA 0.744 5.083 4.340 -0.001 0.000 0.269 2 L C 0.906 177.696 176.870 -0.134 0.000 1.084 2 L CA 0.414 55.076 54.840 -0.296 0.000 0.802 2 L CB 1.739 43.266 42.059 -0.887 0.000 1.175 2 L HN 0.908 nan 8.230 nan 0.000 0.448 3 S N -0.304 115.317 115.700 -0.131 0.000 2.632 3 S HA 0.224 4.694 4.470 -0.001 0.000 0.267 3 S C 0.879 175.533 174.600 0.090 0.000 1.276 3 S CA -0.431 57.768 58.200 -0.001 0.000 0.998 3 S CB 1.125 64.314 63.200 -0.018 0.000 0.953 3 S HN 0.611 nan 8.310 nan 0.000 0.547 4 E N 1.631 121.926 120.200 0.157 0.000 2.118 4 E HA -0.043 4.307 4.350 -0.001 0.000 0.195 4 E C 1.963 178.661 176.600 0.163 0.000 0.992 4 E CA 1.893 58.423 56.400 0.217 0.000 0.804 4 E CB -1.118 28.663 29.700 0.135 0.000 0.741 4 E HN 0.853 nan 8.360 nan 0.000 0.458 5 G N 0.151 108.998 108.800 0.079 0.000 2.408 5 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 5 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 5 G C 1.400 176.319 174.900 0.031 0.000 1.150 5 G CA 0.760 45.888 45.100 0.048 0.000 0.776 5 G HN 0.362 nan 8.290 nan 0.000 0.542 6 E N -0.466 119.717 120.200 -0.028 0.000 2.106 6 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 6 E C 2.174 178.723 176.600 -0.085 0.000 0.984 6 E CA 0.565 56.896 56.400 -0.115 0.000 0.806 6 E CB -0.182 29.367 29.700 -0.252 0.000 0.750 6 E HN 0.703 nan 8.360 nan 0.000 0.458 7 W N 1.418 122.728 121.300 0.015 0.000 2.363 7 W HA -0.165 4.495 4.660 -0.000 0.000 0.296 7 W C 2.568 179.111 176.519 0.040 0.000 1.212 7 W CA 0.243 57.599 57.345 0.018 0.000 1.260 7 W CB 0.101 29.565 29.460 0.007 0.000 1.131 7 W HN 0.048 nan 8.180 nan 0.000 0.530 8 Q N 0.308 120.269 119.800 0.269 0.000 2.084 8 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 8 Q C 2.222 178.336 176.000 0.190 0.000 0.978 8 Q CA 1.393 57.310 55.803 0.190 0.000 0.844 8 Q CB -1.052 27.756 28.738 0.116 0.000 0.898 8 Q HN 0.449 nan 8.270 nan 0.000 0.426 9 L N -0.219 121.091 121.223 0.145 0.000 2.083 9 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 9 L C 2.393 179.396 176.870 0.222 0.000 1.083 9 L CA 0.709 55.642 54.840 0.154 0.000 0.752 9 L CB -0.429 41.675 42.059 0.074 0.000 0.899 9 L HN 0.042 nan 8.230 nan 0.000 0.433 10 V N -0.471 119.569 119.914 0.210 0.000 2.283 10 V HA -0.228 3.891 4.120 -0.001 0.000 0.243 10 V C 2.303 178.568 176.094 0.286 0.000 1.039 10 V CA 1.117 63.565 62.300 0.246 0.000 1.016 10 V CB -0.300 31.658 31.823 0.225 0.000 0.650 10 V HN 0.275 nan 8.190 nan 0.000 0.449 11 L N -0.167 121.224 121.223 0.279 0.000 2.201 11 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 11 L C 2.364 179.381 176.870 0.245 0.000 1.105 11 L CA 1.953 56.944 54.840 0.253 0.000 0.775 11 L CB -1.812 40.362 42.059 0.191 0.000 0.913 11 L HN 0.530 nan 8.230 nan 0.000 0.440 12 H N -0.488 118.671 119.070 0.147 0.000 2.357 12 H HA -0.100 4.456 4.556 -0.001 0.000 0.301 12 H C 2.168 177.536 175.328 0.067 0.000 1.082 12 H CA 1.787 57.893 56.048 0.096 0.000 1.342 12 H CB 0.087 29.899 29.762 0.083 0.000 1.389 12 H HN 0.011 nan 8.280 nan 0.000 0.511 13 V N 0.191 120.115 119.914 0.017 0.000 2.591 13 V HA -0.119 4.000 4.120 -0.001 0.000 0.249 13 V C 2.057 178.050 176.094 -0.168 0.000 1.053 13 V CA 1.464 63.691 62.300 -0.121 0.000 1.068 13 V CB -0.547 31.339 31.823 0.106 0.000 0.689 13 V HN 0.694 nan 8.190 nan 0.000 0.462 14 W N 0.492 121.703 121.300 -0.150 0.000 2.425 14 W HA -0.110 4.549 4.660 -0.001 0.000 0.277 14 W C 2.194 178.597 176.519 -0.193 0.000 1.231 14 W CA 1.374 58.625 57.345 -0.156 0.000 1.248 14 W CB -0.165 29.259 29.460 -0.060 0.000 1.117 14 W HN 0.421 nan 8.180 nan 0.000 0.568 15 A N 0.679 123.453 122.820 -0.077 0.000 2.019 15 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 15 A C 1.951 179.368 177.584 -0.278 0.000 1.164 15 A CA 1.334 53.290 52.037 -0.135 0.000 0.644 15 A CB -0.437 18.520 19.000 -0.072 0.000 0.805 15 A HN 0.052 nan 8.150 nan 0.000 0.449 16 K N -0.317 119.839 120.400 -0.406 0.000 2.076 16 K HA 0.027 4.347 4.320 -0.001 0.000 0.204 16 K C 1.954 178.243 176.600 -0.517 0.000 1.051 16 K CA 1.144 57.163 56.287 -0.447 0.000 0.949 16 K CB -1.057 31.027 32.500 -0.694 0.000 0.726 16 K HN 0.324 nan 8.250 nan 0.000 0.443 17 V N 2.352 121.787 119.914 -0.798 0.000 2.332 17 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 17 V C 1.977 177.502 176.094 -0.948 0.000 1.055 17 V CA 1.757 63.314 62.300 -1.239 0.000 1.038 17 V CB -0.524 30.394 31.823 -1.508 0.000 0.651 17 V HN 0.390 nan 8.190 nan 0.000 0.450 18 E N 0.231 120.013 120.200 -0.697 0.000 2.401 18 E HA -0.120 4.230 4.350 -0.001 0.000 0.199 18 E C 2.126 178.589 176.600 -0.229 0.000 1.023 18 E CA 0.904 57.067 56.400 -0.396 0.000 0.859 18 E CB -0.232 29.322 29.700 -0.244 0.000 0.780 18 E HN 0.639 nan 8.360 nan 0.000 0.523 19 A N 1.375 124.067 122.820 -0.213 0.000 2.119 19 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 19 A C 0.833 178.392 177.584 -0.041 0.000 1.153 19 A CA 0.939 52.920 52.037 -0.094 0.000 0.692 19 A CB 0.272 19.237 19.000 -0.059 0.000 0.799 19 A HN 0.118 nan 8.150 nan 0.000 0.458 20 D N -1.781 118.592 120.400 -0.045 0.000 2.934 20 D HA 0.145 4.784 4.640 -0.001 0.000 0.249 20 D C 0.474 176.826 176.300 0.087 0.000 1.293 20 D CA 0.129 54.164 54.000 0.059 0.000 0.812 20 D CB 0.217 41.104 40.800 0.145 0.000 1.439 20 D HN -0.095 nan 8.370 nan 0.000 0.555 21 V N 2.411 122.302 119.914 -0.039 0.000 2.295 21 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 21 V C 2.125 178.242 176.094 0.039 0.000 1.049 21 V CA 2.775 65.042 62.300 -0.054 0.000 1.024 21 V CB -0.348 31.445 31.823 -0.051 0.000 0.648 21 V HN 0.522 nan 8.190 nan 0.000 0.447 22 A N 0.006 122.850 122.820 0.040 0.000 1.902 22 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 22 A C 2.385 179.997 177.584 0.046 0.000 1.181 22 A CA 2.046 54.108 52.037 0.042 0.000 0.623 22 A CB -1.509 17.507 19.000 0.026 0.000 0.818 22 A HN 0.697 nan 8.150 nan 0.000 0.443 23 G N -1.331 107.497 108.800 0.047 0.000 2.418 23 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 23 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 23 G C 1.384 176.261 174.900 -0.039 0.000 1.158 23 G CA 1.297 46.391 45.100 -0.009 0.000 0.771 23 G HN 0.681 nan 8.290 nan 0.000 0.545 24 H N 0.209 119.244 119.070 -0.058 0.000 2.389 24 H HA 0.056 4.611 4.556 -0.001 0.000 0.299 24 H C 2.796 178.111 175.328 -0.022 0.000 1.081 24 H CA 1.168 57.175 56.048 -0.069 0.000 1.345 24 H CB -0.380 29.302 29.762 -0.134 0.000 1.393 24 H HN 0.348 nan 8.280 nan 0.000 0.520 25 G N 0.234 109.116 108.800 0.138 0.000 2.446 25 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.217 25 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.217 25 G C 1.474 176.494 174.900 0.200 0.000 1.168 25 G CA 0.806 46.014 45.100 0.180 0.000 0.771 25 G HN 0.408 nan 8.290 nan 0.000 0.551 26 Q N 0.048 119.905 119.800 0.095 0.000 2.050 26 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 26 Q C 2.326 178.347 176.000 0.034 0.000 0.980 26 Q CA 1.400 57.238 55.803 0.059 0.000 0.840 26 Q CB -0.134 28.607 28.738 0.006 0.000 0.898 26 Q HN 0.321 nan 8.270 nan 0.000 0.424 27 D N 0.632 121.025 120.400 -0.013 0.000 2.123 27 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 27 D C 1.837 178.102 176.300 -0.058 0.000 0.992 27 D CA 1.051 55.021 54.000 -0.050 0.000 0.833 27 D CB -0.174 40.568 40.800 -0.098 0.000 0.954 27 D HN 0.242 nan 8.370 nan 0.000 0.455 28 I N -0.697 119.840 120.570 -0.055 0.000 2.179 28 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 28 I C 2.207 178.139 176.117 -0.309 0.000 1.088 28 I CA 0.961 62.165 61.300 -0.160 0.000 1.357 28 I CB -0.252 37.644 38.000 -0.174 0.000 1.051 28 I HN 0.084 nan 8.210 nan 0.000 0.409 29 W N 0.899 122.067 121.300 -0.220 0.000 2.381 29 W HA -0.087 4.573 4.660 -0.000 0.000 0.301 29 W C 2.434 178.613 176.519 -0.567 0.000 1.205 29 W CA 0.843 57.909 57.345 -0.465 0.000 1.285 29 W CB -0.339 28.872 29.460 -0.415 0.000 1.133 29 W HN 0.006 nan 8.180 nan 0.000 0.521 30 I N 0.072 120.604 120.570 -0.063 0.000 2.226 30 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 30 I C 2.570 178.645 176.117 -0.070 0.000 1.100 30 I CA 1.331 62.630 61.300 -0.001 0.000 1.374 30 I CB -0.491 37.514 38.000 0.008 0.000 1.057 30 I HN -0.111 nan 8.210 nan 0.000 0.413 31 R N 1.357 121.776 120.500 -0.134 0.000 2.091 31 R HA -0.212 4.127 4.340 -0.001 0.000 0.238 31 R C 2.131 178.320 176.300 -0.185 0.000 1.136 31 R CA 1.690 57.688 56.100 -0.171 0.000 0.959 31 R CB -0.763 29.421 30.300 -0.193 0.000 0.856 31 R HN 0.270 nan 8.270 nan 0.000 0.437 32 L N -0.411 120.658 121.223 -0.257 0.000 1.994 32 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 32 L C 1.821 178.647 176.870 -0.073 0.000 1.071 32 L CA 1.773 56.471 54.840 -0.236 0.000 0.745 32 L CB -0.696 41.075 42.059 -0.479 0.000 0.892 32 L HN 0.150 nan 8.230 nan 0.000 0.431 33 F N 0.075 120.030 119.950 0.009 0.000 2.216 33 F HA -0.140 4.386 4.527 -0.001 0.000 0.300 33 F C 2.346 178.117 175.800 -0.048 0.000 1.085 33 F CA 0.944 58.948 58.000 0.007 0.000 1.326 33 F CB -0.975 38.025 39.000 -0.000 0.000 1.027 33 F HN 0.087 nan 8.300 nan 0.000 0.497 34 K N -0.167 120.287 120.400 0.091 0.000 2.116 34 K HA 0.039 4.358 4.320 -0.001 0.000 0.203 34 K C 2.190 178.720 176.600 -0.117 0.000 1.052 34 K CA 1.005 57.282 56.287 -0.016 0.000 0.952 34 K CB -0.753 31.719 32.500 -0.048 0.000 0.729 34 K HN 0.151 nan 8.250 nan 0.000 0.446 35 S N 0.049 115.633 115.700 -0.195 0.000 2.395 35 S HA -0.020 4.449 4.470 -0.001 0.000 0.225 35 S C 0.505 174.689 174.600 -0.695 0.000 1.027 35 S CA 0.593 58.537 58.200 -0.426 0.000 0.965 35 S CB -0.004 62.930 63.200 -0.444 0.000 0.812 35 S HN 0.314 nan 8.310 nan 0.000 0.482 36 H N -0.148 118.813 119.070 -0.182 0.000 2.429 36 H HA 0.262 4.817 4.556 -0.001 0.000 0.231 36 H C -2.362 172.945 175.328 -0.035 0.000 1.416 36 H CA -1.632 54.291 56.048 -0.207 0.000 1.443 36 H CB 0.833 30.330 29.762 -0.441 0.000 1.591 36 H HN 0.130 nan 8.280 nan 0.000 0.507 37 P HA -0.252 nan 4.420 nan 0.000 0.218 37 P C 1.828 179.206 177.300 0.130 0.000 1.146 37 P CA 1.393 64.554 63.100 0.101 0.000 0.820 37 P CB 0.401 32.127 31.700 0.042 0.000 0.778 38 E N -0.336 119.946 120.200 0.135 0.000 2.160 38 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 38 E C 1.568 178.290 176.600 0.203 0.000 0.991 38 E CA 2.218 58.723 56.400 0.175 0.000 0.810 38 E CB -1.834 28.003 29.700 0.229 0.000 0.742 38 E HN 0.333 nan 8.360 nan 0.000 0.466 39 T N -0.127 114.500 114.554 0.123 0.000 2.881 39 T HA -0.138 4.212 4.350 -0.001 0.000 0.270 39 T C 1.936 176.945 174.700 0.515 0.000 1.068 39 T CA 1.070 63.288 62.100 0.196 0.000 1.131 39 T CB -0.373 68.598 68.868 0.172 0.000 0.871 39 T HN 0.113 nan 8.240 nan 0.000 0.479 40 L N 1.317 122.750 121.223 0.350 0.000 2.265 40 L HA 0.056 4.395 4.340 -0.001 0.000 0.215 40 L C 2.246 179.254 176.870 0.231 0.000 1.117 40 L CA 1.569 56.474 54.840 0.108 0.000 0.782 40 L CB -0.763 41.176 42.059 -0.199 0.000 0.914 40 L HN 0.146 nan 8.230 nan 0.000 0.441 41 E N -0.280 120.061 120.200 0.234 0.000 2.338 41 E HA -0.132 4.218 4.350 -0.001 0.000 0.197 41 E C 1.812 178.533 176.600 0.202 0.000 1.007 41 E CA 0.418 56.934 56.400 0.193 0.000 0.849 41 E CB -0.114 29.690 29.700 0.174 0.000 0.774 41 E HN 0.461 nan 8.360 nan 0.000 0.506 42 K N 0.005 120.572 120.400 0.278 0.000 2.288 42 K HA 0.009 4.329 4.320 -0.001 0.000 0.201 42 K C 0.357 176.891 176.600 -0.110 0.000 1.048 42 K CA 0.257 56.605 56.287 0.103 0.000 0.956 42 K CB -0.134 32.441 32.500 0.124 0.000 0.746 42 K HN 0.083 nan 8.250 nan 0.000 0.461 43 F N 2.156 122.146 119.950 0.067 0.000 2.303 43 F HA 0.168 4.695 4.527 -0.001 0.000 0.368 43 F C 0.897 176.643 175.800 -0.089 0.000 1.105 43 F CA -0.841 57.130 58.000 -0.050 0.000 1.153 43 F CB 0.817 39.825 39.000 0.013 0.000 1.362 43 F HN -0.110 nan 8.300 nan 0.000 0.511 44 D N 1.342 121.740 120.400 -0.002 0.000 2.392 44 D HA -0.115 4.525 4.640 -0.001 0.000 0.228 44 D C 2.043 178.301 176.300 -0.070 0.000 1.003 44 D CA 0.748 54.734 54.000 -0.022 0.000 0.917 44 D CB 0.150 40.919 40.800 -0.052 0.000 0.890 44 D HN 0.507 nan 8.370 nan 0.000 0.532 45 R N -0.694 119.708 120.500 -0.163 0.000 2.335 45 R HA 0.067 4.407 4.340 -0.001 0.000 0.210 45 R C 0.631 176.801 176.300 -0.217 0.000 0.892 45 R CA 0.189 56.099 56.100 -0.316 0.000 1.048 45 R CB 0.346 30.306 30.300 -0.567 0.000 1.067 45 R HN -0.050 nan 8.270 nan 0.000 0.524 46 F N 0.146 120.178 119.950 0.138 0.000 2.767 46 F HA 0.205 4.732 4.527 -0.001 0.000 0.323 46 F C 1.421 177.169 175.800 -0.086 0.000 1.091 46 F CA -0.401 57.583 58.000 -0.027 0.000 1.192 46 F CB 0.339 39.140 39.000 -0.332 0.000 1.056 46 F HN -0.082 nan 8.300 nan 0.000 0.571 47 K N 0.835 121.348 120.400 0.188 0.000 2.281 47 K HA -0.224 4.096 4.320 -0.001 0.000 0.203 47 K C 1.625 178.279 176.600 0.090 0.000 1.046 47 K CA 2.073 58.416 56.287 0.094 0.000 0.938 47 K CB -0.839 31.723 32.500 0.103 0.000 0.737 47 K HN 0.415 nan 8.250 nan 0.000 0.458 48 H N 1.169 120.239 119.070 0.000 0.000 2.535 48 H HA 0.137 4.692 4.556 -0.001 0.000 0.273 48 H C 0.560 175.882 175.328 -0.010 0.000 0.983 48 H CA -0.204 55.842 56.048 -0.003 0.000 1.238 48 H CB -0.583 29.181 29.762 0.002 0.000 1.412 48 H HN 0.086 nan 8.280 nan 0.000 0.562 49 L N 2.202 123.094 121.223 -0.551 0.000 2.534 49 L HA 0.017 4.356 4.340 -0.001 0.000 0.271 49 L C 1.175 177.915 176.870 -0.216 0.000 1.178 49 L CA 0.192 54.771 54.840 -0.434 0.000 0.907 49 L CB 0.751 42.577 42.059 -0.388 0.000 1.164 49 L HN 0.181 nan 8.230 nan 0.000 0.482 50 K N 1.150 121.461 120.400 -0.148 0.000 2.172 50 K HA 0.066 4.386 4.320 -0.001 0.000 0.203 50 K C 0.835 177.393 176.600 -0.071 0.000 1.040 50 K CA 0.724 56.960 56.287 -0.085 0.000 0.974 50 K CB 0.266 32.734 32.500 -0.052 0.000 0.857 50 K HN 0.778 nan 8.250 nan 0.000 0.464 51 T N -1.783 112.730 114.554 -0.068 0.000 2.949 51 T HA 0.185 4.534 4.350 -0.001 0.000 0.287 51 T C 0.923 175.593 174.700 -0.050 0.000 1.034 51 T CA -0.841 61.229 62.100 -0.050 0.000 1.018 51 T CB 2.182 71.027 68.868 -0.038 0.000 1.135 51 T HN 0.139 nan 8.240 nan 0.000 0.532 52 E N 0.156 120.335 120.200 -0.034 0.000 2.153 52 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 52 E C 2.147 178.727 176.600 -0.033 0.000 0.988 52 E CA 1.053 57.437 56.400 -0.027 0.000 0.811 52 E CB -0.445 29.241 29.700 -0.023 0.000 0.746 52 E HN 0.763 nan 8.360 nan 0.000 0.466 53 A N 1.420 124.220 122.820 -0.034 0.000 1.877 53 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 53 A C 1.927 179.488 177.584 -0.039 0.000 1.186 53 A CA 1.586 53.604 52.037 -0.032 0.000 0.620 53 A CB -0.491 18.493 19.000 -0.027 0.000 0.822 53 A HN 0.319 nan 8.150 nan 0.000 0.443 54 E N -0.543 119.627 120.200 -0.050 0.000 2.085 54 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 54 E C 2.105 178.657 176.600 -0.080 0.000 0.994 54 E CA 1.503 57.865 56.400 -0.064 0.000 0.801 54 E CB -0.337 29.309 29.700 -0.090 0.000 0.743 54 E HN 0.674 nan 8.360 nan 0.000 0.453 55 M N 0.637 120.184 119.600 -0.088 0.000 2.086 55 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 55 M C 2.410 178.665 176.300 -0.076 0.000 1.067 55 M CA 1.365 56.604 55.300 -0.102 0.000 1.116 55 M CB -0.198 32.368 32.600 -0.056 0.000 1.348 55 M HN -0.107 nan 8.290 nan 0.000 0.407 56 K N 0.212 120.583 120.400 -0.049 0.000 2.280 56 K HA -0.079 4.241 4.320 -0.001 0.000 0.202 56 K C 1.588 178.168 176.600 -0.033 0.000 1.047 56 K CA 1.191 57.456 56.287 -0.038 0.000 0.942 56 K CB 0.043 32.525 32.500 -0.031 0.000 0.739 56 K HN 0.321 nan 8.250 nan 0.000 0.457 57 A N -0.019 122.781 122.820 -0.033 0.000 2.195 57 A HA 0.063 4.383 4.320 -0.001 0.000 0.210 57 A C 0.816 178.394 177.584 -0.011 0.000 1.165 57 A CA 0.003 52.029 52.037 -0.019 0.000 0.806 57 A CB 0.167 19.159 19.000 -0.014 0.000 0.847 57 A HN 0.202 nan 8.150 nan 0.000 0.482 58 S N 0.193 115.877 115.700 -0.027 0.000 2.465 58 S HA 0.137 4.606 4.470 -0.001 0.000 0.280 58 S C 0.922 175.529 174.600 0.012 0.000 1.232 58 S CA -0.039 58.160 58.200 -0.001 0.000 1.066 58 S CB 0.718 63.891 63.200 -0.045 0.000 0.929 58 S HN 0.433 nan 8.310 nan 0.000 0.494 59 E N 3.600 123.829 120.200 0.049 0.000 2.152 59 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 59 E C 1.108 177.759 176.600 0.084 0.000 0.983 59 E CA 1.397 57.828 56.400 0.051 0.000 0.818 59 E CB 0.027 29.757 29.700 0.051 0.000 0.758 59 E HN 0.743 nan 8.360 nan 0.000 0.467 60 D N -0.239 120.252 120.400 0.151 0.000 2.144 60 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 60 D C 1.832 178.311 176.300 0.299 0.000 0.978 60 D CA 0.578 54.730 54.000 0.253 0.000 0.833 60 D CB -0.169 40.841 40.800 0.350 0.000 0.961 60 D HN 0.190 nan 8.370 nan 0.000 0.470 61 L N 1.363 122.619 121.223 0.054 0.000 2.093 61 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 61 L C 2.016 178.807 176.870 -0.131 0.000 1.085 61 L CA 1.705 56.311 54.840 -0.390 0.000 0.755 61 L CB -0.439 41.188 42.059 -0.721 0.000 0.904 61 L HN -0.146 nan 8.230 nan 0.000 0.435 62 K N -0.518 119.857 120.400 -0.042 0.000 2.057 62 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 62 K C 2.087 178.705 176.600 0.029 0.000 1.050 62 K CA 1.431 57.715 56.287 -0.005 0.000 0.935 62 K CB -0.011 32.493 32.500 0.007 0.000 0.715 62 K HN 0.319 nan 8.250 nan 0.000 0.439 63 K N -0.736 119.703 120.400 0.066 0.000 2.097 63 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 63 K C 2.148 178.806 176.600 0.098 0.000 1.050 63 K CA 1.485 57.822 56.287 0.082 0.000 0.938 63 K CB -0.260 32.300 32.500 0.099 0.000 0.718 63 K HN 0.292 nan 8.250 nan 0.000 0.442 64 H N 0.469 119.548 119.070 0.015 0.000 2.353 64 H HA -0.047 4.508 4.556 -0.001 0.000 0.300 64 H C 2.002 177.281 175.328 -0.080 0.000 1.090 64 H CA 1.953 57.985 56.048 -0.028 0.000 1.327 64 H CB -0.501 29.221 29.762 -0.066 0.000 1.383 64 H HN 0.208 nan 8.280 nan 0.000 0.508 65 G N -0.046 108.642 108.800 -0.187 0.000 2.440 65 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 65 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 65 G C 1.839 176.760 174.900 0.036 0.000 1.154 65 G CA 1.266 46.335 45.100 -0.051 0.000 0.767 65 G HN 0.394 nan 8.290 nan 0.000 0.552 66 V N 0.859 120.788 119.914 0.025 0.000 2.358 66 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 66 V C 3.149 179.271 176.094 0.046 0.000 1.047 66 V CA 2.315 64.642 62.300 0.045 0.000 1.035 66 V CB -0.911 30.937 31.823 0.042 0.000 0.658 66 V HN 0.386 nan 8.190 nan 0.000 0.452 67 T N 0.034 114.602 114.554 0.023 0.000 2.746 67 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 67 T C 1.944 176.669 174.700 0.042 0.000 1.039 67 T CA 1.627 63.751 62.100 0.039 0.000 1.142 67 T CB -0.208 68.694 68.868 0.056 0.000 0.866 67 T HN 0.276 nan 8.240 nan 0.000 0.444 68 V N 1.494 121.400 119.914 -0.013 0.000 2.261 68 V HA -0.099 4.020 4.120 -0.001 0.000 0.246 68 V C 2.506 178.685 176.094 0.142 0.000 1.047 68 V CA 1.497 63.846 62.300 0.083 0.000 1.015 68 V CB -0.645 31.289 31.823 0.185 0.000 0.642 68 V HN 0.435 nan 8.190 nan 0.000 0.446 69 L N -0.320 121.007 121.223 0.172 0.000 2.131 69 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 69 L C 2.581 179.604 176.870 0.256 0.000 1.092 69 L CA 1.687 56.675 54.840 0.247 0.000 0.759 69 L CB -0.876 41.304 42.059 0.202 0.000 0.903 69 L HN 0.405 nan 8.230 nan 0.000 0.435 70 T N -0.126 114.523 114.554 0.159 0.000 2.777 70 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 70 T C 2.024 176.785 174.700 0.102 0.000 1.040 70 T CA 1.280 63.462 62.100 0.137 0.000 1.141 70 T CB -0.133 68.791 68.868 0.093 0.000 0.868 70 T HN 0.445 nan 8.240 nan 0.000 0.444 71 A N 1.224 124.091 122.820 0.079 0.000 1.898 71 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 71 A C 2.225 179.790 177.584 -0.031 0.000 1.181 71 A CA 1.155 53.217 52.037 0.042 0.000 0.620 71 A CB -0.759 18.279 19.000 0.064 0.000 0.819 71 A HN 0.395 nan 8.150 nan 0.000 0.442 72 L N 0.154 121.341 121.223 -0.060 0.000 2.056 72 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 72 L C 2.382 179.054 176.870 -0.330 0.000 1.078 72 L CA 2.229 56.923 54.840 -0.243 0.000 0.749 72 L CB -1.105 40.823 42.059 -0.218 0.000 0.901 72 L HN 0.299 nan 8.230 nan 0.000 0.433 73 G N -0.974 107.737 108.800 -0.147 0.000 2.440 73 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 73 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 73 G C 1.612 176.407 174.900 -0.176 0.000 1.154 73 G CA 0.846 45.818 45.100 -0.214 0.000 0.767 73 G HN 0.627 nan 8.290 nan 0.000 0.552 74 A N 0.547 123.330 122.820 -0.061 0.000 1.933 74 A HA 0.046 4.365 4.320 -0.001 0.000 0.218 74 A C 2.405 179.946 177.584 -0.072 0.000 1.175 74 A CA 1.268 53.280 52.037 -0.042 0.000 0.628 74 A CB -0.307 18.694 19.000 0.001 0.000 0.814 74 A HN 0.403 nan 8.150 nan 0.000 0.444 75 I N -0.487 120.023 120.570 -0.099 0.000 2.163 75 I HA -0.244 3.926 4.170 -0.001 0.000 0.240 75 I C 2.373 178.442 176.117 -0.081 0.000 1.081 75 I CA 1.171 62.439 61.300 -0.054 0.000 1.353 75 I CB -0.407 37.534 38.000 -0.099 0.000 1.054 75 I HN 0.286 nan 8.210 nan 0.000 0.407 76 L N 0.592 121.690 121.223 -0.209 0.000 2.081 76 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 76 L C 2.343 179.050 176.870 -0.271 0.000 1.080 76 L CA 1.564 56.288 54.840 -0.193 0.000 0.754 76 L CB -0.625 41.191 42.059 -0.405 0.000 0.893 76 L HN 0.208 nan 8.230 nan 0.000 0.433 77 K N -0.289 119.967 120.400 -0.240 0.000 2.442 77 K HA -0.099 4.221 4.320 -0.001 0.000 0.198 77 K C 1.692 178.150 176.600 -0.237 0.000 1.042 77 K CA 0.527 56.693 56.287 -0.202 0.000 0.958 77 K CB 0.073 32.508 32.500 -0.109 0.000 0.766 77 K HN 0.154 nan 8.250 nan 0.000 0.474 78 K N 0.804 121.060 120.400 -0.239 0.000 2.426 78 K HA 0.034 4.353 4.320 -0.001 0.000 0.193 78 K C -0.075 176.292 176.600 -0.387 0.000 1.028 78 K CA 0.253 56.422 56.287 -0.197 0.000 1.047 78 K CB 0.288 32.751 32.500 -0.061 0.000 0.821 78 K HN 0.066 nan 8.250 nan 0.000 0.513 79 K N 0.171 120.061 120.400 -0.851 0.000 3.156 79 K HA -0.261 4.059 4.320 -0.001 0.000 0.266 79 K C 0.655 176.715 176.600 -0.901 0.000 0.966 79 K CA 0.328 55.579 56.287 -1.728 0.000 0.719 79 K CB -1.823 29.809 32.500 -1.446 0.000 1.333 79 K HN 0.533 nan 8.250 nan 0.000 0.468 80 G N -0.080 108.412 108.800 -0.513 0.000 2.258 80 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.233 80 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.233 80 G C -0.068 174.332 174.900 -0.834 0.000 1.006 80 G CA 0.144 44.936 45.100 -0.515 0.000 0.620 80 G HN 0.544 nan 8.290 nan 0.000 0.511 81 H N 1.645 120.498 119.070 -0.361 0.000 2.640 81 H HA 0.267 4.823 4.556 -0.000 0.000 0.220 81 H C 1.141 176.383 175.328 -0.143 0.000 1.852 81 H CA 0.650 56.557 56.048 -0.234 0.000 1.275 81 H CB -0.823 28.846 29.762 -0.156 0.000 1.675 81 H HN 0.844 nan 8.280 nan 0.000 0.523 82 H N -0.763 118.332 119.070 0.042 0.000 2.486 82 H HA 0.168 4.723 4.556 -0.001 0.000 0.284 82 H C 0.291 175.652 175.328 0.055 0.000 1.103 82 H CA -0.244 55.830 56.048 0.044 0.000 1.089 82 H CB 0.555 30.348 29.762 0.052 0.000 1.603 82 H HN 0.153 nan 8.280 nan 0.000 0.557 83 E N 2.440 122.782 120.200 0.237 0.000 2.033 83 E HA -0.196 4.153 4.350 -0.001 0.000 0.199 83 E C 2.513 179.190 176.600 0.127 0.000 1.011 83 E CA 1.907 58.414 56.400 0.178 0.000 0.815 83 E CB -0.323 29.442 29.700 0.109 0.000 0.755 83 E HN 0.591 nan 8.360 nan 0.000 0.451 84 A N 0.854 123.735 122.820 0.101 0.000 1.908 84 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 84 A C 2.004 179.636 177.584 0.080 0.000 1.181 84 A CA 1.912 53.995 52.037 0.076 0.000 0.627 84 A CB -0.551 18.484 19.000 0.058 0.000 0.818 84 A HN 0.156 nan 8.150 nan 0.000 0.445 85 E N 0.022 120.279 120.200 0.096 0.000 2.106 85 E HA -0.044 4.305 4.350 -0.001 0.000 0.192 85 E C 1.910 178.562 176.600 0.087 0.000 0.984 85 E CA 0.758 57.211 56.400 0.088 0.000 0.806 85 E CB -0.286 29.468 29.700 0.091 0.000 0.750 85 E HN 0.638 nan 8.360 nan 0.000 0.458 86 L N 0.456 121.730 121.223 0.084 0.000 2.072 86 L HA -0.111 4.229 4.340 -0.001 0.000 0.205 86 L C 2.157 179.064 176.870 0.062 0.000 1.079 86 L CA 0.984 55.856 54.840 0.053 0.000 0.752 86 L CB -0.361 41.691 42.059 -0.012 0.000 0.906 86 L HN 0.093 nan 8.230 nan 0.000 0.436 87 K N 0.267 120.707 120.400 0.068 0.000 2.015 87 K HA -0.209 4.110 4.320 -0.001 0.000 0.216 87 K C -0.304 176.342 176.600 0.077 0.000 1.052 87 K CA 2.097 58.424 56.287 0.068 0.000 0.937 87 K CB -1.356 31.179 32.500 0.060 0.000 0.719 87 K HN 0.317 nan 8.250 nan 0.000 0.446 88 P HA -0.165 nan 4.420 nan 0.000 0.218 88 P C 1.485 178.862 177.300 0.127 0.000 1.149 88 P CA 1.090 64.242 63.100 0.088 0.000 0.817 88 P CB 0.080 31.829 31.700 0.082 0.000 0.785 89 L N 0.143 121.446 121.223 0.133 0.000 2.072 89 L HA 0.062 4.401 4.340 -0.001 0.000 0.205 89 L C 2.558 179.545 176.870 0.194 0.000 1.079 89 L CA 1.776 56.713 54.840 0.161 0.000 0.752 89 L CB -1.445 40.669 42.059 0.093 0.000 0.906 89 L HN -0.106 nan 8.230 nan 0.000 0.436 90 A N -1.173 121.743 122.820 0.160 0.000 1.930 90 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 90 A C 2.278 179.979 177.584 0.196 0.000 1.175 90 A CA 1.595 53.783 52.037 0.253 0.000 0.627 90 A CB -0.581 18.541 19.000 0.204 0.000 0.815 90 A HN 0.624 nan 8.150 nan 0.000 0.443 91 Q N 0.516 120.384 119.800 0.114 0.000 2.016 91 Q HA -0.179 4.161 4.340 -0.001 0.000 0.200 91 Q C 2.288 178.275 176.000 -0.022 0.000 0.978 91 Q CA 2.508 58.328 55.803 0.028 0.000 0.833 91 Q CB -0.241 28.510 28.738 0.020 0.000 0.895 91 Q HN 0.747 nan 8.270 nan 0.000 0.427 92 S N -0.593 115.131 115.700 0.041 0.000 2.368 92 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 92 S C 1.577 176.047 174.600 -0.215 0.000 1.030 92 S CA 1.428 59.564 58.200 -0.106 0.000 0.999 92 S CB -0.652 62.570 63.200 0.036 0.000 0.844 92 S HN 0.537 nan 8.310 nan 0.000 0.459 93 H N 1.498 120.583 119.070 0.024 0.000 2.495 93 H HA 0.442 4.997 4.556 -0.001 0.000 0.287 93 H C 2.267 177.477 175.328 -0.197 0.000 1.033 93 H CA 0.936 57.060 56.048 0.125 0.000 1.307 93 H CB -0.338 29.638 29.762 0.357 0.000 1.401 93 H HN 0.600 nan 8.280 nan 0.000 0.555 94 A N -0.679 121.953 122.820 -0.312 0.000 1.924 94 A HA -0.008 4.312 4.320 -0.001 0.000 0.211 94 A C 2.135 179.242 177.584 -0.796 0.000 1.198 94 A CA 1.337 52.851 52.037 -0.872 0.000 0.657 94 A CB -0.196 18.349 19.000 -0.757 0.000 0.852 94 A HN 0.354 nan 8.150 nan 0.000 0.454 95 T N -0.995 113.288 114.554 -0.451 0.000 3.010 95 T HA 0.073 4.422 4.350 -0.001 0.000 0.252 95 T C 1.908 176.404 174.700 -0.341 0.000 1.047 95 T CA 1.297 63.184 62.100 -0.355 0.000 1.140 95 T CB 0.151 68.885 68.868 -0.224 0.000 0.885 95 T HN 0.453 nan 8.240 nan 0.000 0.464 96 K N -0.021 120.138 120.400 -0.401 0.000 2.157 96 K HA 0.026 4.345 4.320 -0.001 0.000 0.207 96 K C 2.195 178.561 176.600 -0.391 0.000 1.030 96 K CA 0.323 56.356 56.287 -0.423 0.000 0.965 96 K CB 0.098 32.265 32.500 -0.555 0.000 0.877 96 K HN 0.241 nan 8.250 nan 0.000 0.460 97 H N 1.201 120.122 119.070 -0.248 0.000 2.428 97 H HA 0.082 4.638 4.556 -0.001 0.000 0.296 97 H C -0.005 175.192 175.328 -0.218 0.000 1.062 97 H CA 0.831 56.724 56.048 -0.258 0.000 1.350 97 H CB -0.003 29.543 29.762 -0.361 0.000 1.403 97 H HN 0.169 nan 8.280 nan 0.000 0.533 98 K N 0.607 120.872 120.400 -0.225 0.000 3.619 98 K HA -0.119 4.200 4.320 -0.001 0.000 0.275 98 K C -0.927 175.646 176.600 -0.046 0.000 0.993 98 K CA 0.064 56.147 56.287 -0.340 0.000 0.787 98 K CB -1.140 31.208 32.500 -0.254 0.000 1.431 98 K HN 0.163 nan 8.250 nan 0.000 0.451 99 I N 2.285 122.920 120.570 0.108 0.000 2.297 99 I HA 0.196 4.366 4.170 -0.001 0.000 0.291 99 I C -1.311 175.031 176.117 0.375 0.000 1.033 99 I CA -2.536 58.925 61.300 0.268 0.000 1.253 99 I CB 0.240 38.507 38.000 0.445 0.000 1.396 99 I HN 0.085 nan 8.210 nan 0.000 0.476 100 P HA 0.147 nan 4.420 nan 0.000 0.272 100 P C 1.076 178.402 177.300 0.042 0.000 1.230 100 P CA -0.386 62.756 63.100 0.070 0.000 0.788 100 P CB 1.552 33.111 31.700 -0.234 0.000 0.949 101 I N 1.009 121.576 120.570 -0.005 0.000 2.335 101 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 101 I C 2.318 178.349 176.117 -0.145 0.000 1.129 101 I CA 1.640 62.880 61.300 -0.101 0.000 1.402 101 I CB -1.333 36.575 38.000 -0.153 0.000 1.069 101 I HN 0.563 nan 8.210 nan 0.000 0.424 102 K N 0.187 120.460 120.400 -0.211 0.000 2.152 102 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 102 K C 2.128 178.370 176.600 -0.596 0.000 1.048 102 K CA 1.431 57.473 56.287 -0.408 0.000 0.933 102 K CB -0.070 32.218 32.500 -0.354 0.000 0.721 102 K HN 0.155 nan 8.250 nan 0.000 0.447 103 Y N 0.575 120.628 120.300 -0.412 0.000 2.457 103 Y HA -0.036 4.514 4.550 -0.001 0.000 0.292 103 Y C 1.786 177.643 175.900 -0.072 0.000 1.125 103 Y CA 0.460 58.438 58.100 -0.203 0.000 1.254 103 Y CB -0.187 38.337 38.460 0.105 0.000 1.012 103 Y HN 0.025 nan 8.280 nan 0.000 0.555 104 L N -0.712 120.568 121.223 0.094 0.000 2.240 104 L HA -0.104 4.236 4.340 -0.001 0.000 0.211 104 L C 2.072 178.967 176.870 0.042 0.000 1.106 104 L CA 0.950 55.852 54.840 0.103 0.000 0.793 104 L CB -0.290 41.816 42.059 0.077 0.000 0.927 104 L HN 0.152 nan 8.230 nan 0.000 0.446 105 E N -0.192 119.969 120.200 -0.065 0.000 2.107 105 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 105 E C 2.141 178.795 176.600 0.091 0.000 0.982 105 E CA 0.926 57.305 56.400 -0.034 0.000 0.809 105 E CB 0.014 29.642 29.700 -0.120 0.000 0.756 105 E HN 0.324 nan 8.360 nan 0.000 0.459 106 F N 0.832 120.752 119.950 -0.051 0.000 2.146 106 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 106 F C 2.262 178.006 175.800 -0.092 0.000 1.096 106 F CA 0.515 58.428 58.000 -0.145 0.000 1.275 106 F CB -0.675 38.100 39.000 -0.375 0.000 1.008 106 F HN 0.013 nan 8.300 nan 0.000 0.480 107 I N -1.065 119.557 120.570 0.087 0.000 2.546 107 I HA -0.224 3.946 4.170 -0.001 0.000 0.255 107 I C 2.174 178.270 176.117 -0.034 0.000 1.163 107 I CA 0.723 61.973 61.300 -0.083 0.000 1.457 107 I CB -0.163 37.716 38.000 -0.202 0.000 1.092 107 I HN -0.017 nan 8.210 nan 0.000 0.434 108 S N 0.342 116.067 115.700 0.042 0.000 2.383 108 S HA -0.244 4.226 4.470 -0.001 0.000 0.227 108 S C 1.821 176.469 174.600 0.080 0.000 1.026 108 S CA 1.514 59.751 58.200 0.062 0.000 0.981 108 S CB -0.219 63.031 63.200 0.083 0.000 0.818 108 S HN 0.534 nan 8.310 nan 0.000 0.472 109 E N 1.184 121.443 120.200 0.099 0.000 2.077 109 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 109 E C 2.083 178.736 176.600 0.089 0.000 0.989 109 E CA 1.003 57.470 56.400 0.112 0.000 0.800 109 E CB -0.219 29.569 29.700 0.147 0.000 0.746 109 E HN 0.480 nan 8.360 nan 0.000 0.452 110 A N 0.982 123.818 122.820 0.028 0.000 1.930 110 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 110 A C 2.136 179.727 177.584 0.011 0.000 1.175 110 A CA 1.038 53.057 52.037 -0.029 0.000 0.627 110 A CB -0.503 18.408 19.000 -0.148 0.000 0.815 110 A HN 0.321 nan 8.150 nan 0.000 0.443 111 I N -0.386 120.190 120.570 0.011 0.000 2.179 111 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 111 I C 2.313 178.475 176.117 0.075 0.000 1.088 111 I CA 1.372 62.696 61.300 0.040 0.000 1.357 111 I CB -0.332 37.708 38.000 0.066 0.000 1.051 111 I HN 0.299 nan 8.210 nan 0.000 0.409 112 I N -0.049 120.607 120.570 0.143 0.000 2.226 112 I HA -0.354 3.815 4.170 -0.001 0.000 0.245 112 I C 2.747 179.004 176.117 0.234 0.000 1.100 112 I CA 1.394 62.844 61.300 0.249 0.000 1.374 112 I CB -0.673 37.494 38.000 0.279 0.000 1.057 112 I HN 0.383 nan 8.210 nan 0.000 0.413 113 H N 0.854 119.978 119.070 0.090 0.000 2.353 113 H HA -0.116 4.439 4.556 -0.001 0.000 0.300 113 H C 2.237 177.599 175.328 0.056 0.000 1.090 113 H CA 1.879 57.971 56.048 0.074 0.000 1.327 113 H CB 0.054 29.828 29.762 0.020 0.000 1.383 113 H HN 0.128 nan 8.280 nan 0.000 0.508 114 V N 1.344 121.365 119.914 0.177 0.000 2.358 114 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 114 V C 3.038 179.087 176.094 -0.075 0.000 1.047 114 V CA 1.307 63.640 62.300 0.056 0.000 1.035 114 V CB -0.534 31.301 31.823 0.021 0.000 0.658 114 V HN 0.305 nan 8.190 nan 0.000 0.452 115 L N -0.558 120.578 121.223 -0.145 0.000 2.093 115 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 115 L C 2.625 179.302 176.870 -0.321 0.000 1.085 115 L CA 1.834 56.459 54.840 -0.358 0.000 0.755 115 L CB -0.889 40.579 42.059 -0.984 0.000 0.904 115 L HN 0.476 nan 8.230 nan 0.000 0.435 116 H N -0.140 118.817 119.070 -0.188 0.000 2.387 116 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 116 H C 2.208 177.512 175.328 -0.040 0.000 1.090 116 H CA 1.738 57.865 56.048 0.131 0.000 1.332 116 H CB 0.490 30.357 29.762 0.175 0.000 1.386 116 H HN 0.263 nan 8.280 nan 0.000 0.516 117 S N 0.285 115.913 115.700 -0.120 0.000 2.362 117 S HA -0.004 4.466 4.470 -0.001 0.000 0.221 117 S C 2.142 176.604 174.600 -0.230 0.000 1.032 117 S CA 0.636 58.725 58.200 -0.184 0.000 0.973 117 S CB 0.051 63.157 63.200 -0.158 0.000 0.849 117 S HN 0.463 nan 8.310 nan 0.000 0.465 118 R N 0.281 120.595 120.500 -0.311 0.000 2.200 118 R HA 0.118 4.457 4.340 -0.001 0.000 0.208 118 R C 0.102 175.992 176.300 -0.683 0.000 1.033 118 R CA 0.739 56.524 56.100 -0.526 0.000 1.000 118 R CB 0.068 29.935 30.300 -0.722 0.000 0.906 118 R HN 0.427 nan 8.270 nan 0.000 0.462 119 H N -0.154 118.855 119.070 -0.100 0.000 2.624 119 H HA 0.166 4.721 4.556 -0.001 0.000 0.233 119 H C -1.930 173.397 175.328 -0.002 0.000 1.376 119 H CA -1.753 54.263 56.048 -0.054 0.000 1.137 119 H CB 0.933 30.656 29.762 -0.064 0.000 1.867 119 H HN 0.060 nan 8.280 nan 0.000 0.547 120 P HA -0.137 nan 4.420 nan 0.000 0.216 120 P C 1.715 179.048 177.300 0.055 0.000 1.150 120 P CA 1.355 64.436 63.100 -0.033 0.000 0.837 120 P CB 0.048 31.669 31.700 -0.132 0.000 0.786 121 G N -0.278 108.564 108.800 0.070 0.000 2.448 121 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 121 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 121 G C 1.402 176.381 174.900 0.131 0.000 1.135 121 G CA 0.324 45.474 45.100 0.083 0.000 0.784 121 G HN 0.268 nan 8.290 nan 0.000 0.543 122 N N -0.642 118.168 118.700 0.184 0.000 2.204 122 N HA 0.151 4.890 4.740 -0.001 0.000 0.219 122 N C -0.840 174.876 175.510 0.343 0.000 1.151 122 N CA -0.223 52.969 53.050 0.237 0.000 0.867 122 N CB 0.729 39.310 38.487 0.157 0.000 1.043 122 N HN 0.194 nan 8.380 nan 0.000 0.516 123 F N 1.132 121.134 119.950 0.086 0.000 2.564 123 F HA 0.461 4.987 4.527 -0.001 0.000 0.329 123 F C 0.824 176.676 175.800 0.087 0.000 1.458 123 F CA -1.063 56.994 58.000 0.095 0.000 1.117 123 F CB 0.136 39.204 39.000 0.113 0.000 1.383 123 F HN -0.179 nan 8.300 nan 0.000 0.571 124 G N 0.490 109.289 108.800 -0.001 0.000 2.535 124 G HA2 0.397 4.357 3.960 -0.001 0.000 0.282 124 G HA3 0.397 4.357 3.960 -0.001 0.000 0.282 124 G C 1.066 175.879 174.900 -0.145 0.000 1.350 124 G CA -0.035 45.042 45.100 -0.038 0.000 1.039 124 G HN 0.510 nan 8.290 nan 0.000 0.509 125 A N -0.574 122.192 122.820 -0.089 0.000 1.917 125 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 125 A C 1.970 179.472 177.584 -0.137 0.000 1.182 125 A CA 2.310 54.282 52.037 -0.108 0.000 0.633 125 A CB -0.518 18.446 19.000 -0.059 0.000 0.819 125 A HN 0.583 nan 8.150 nan 0.000 0.448 126 D N -0.188 120.149 120.400 -0.104 0.000 2.144 126 D HA -0.013 4.627 4.640 -0.001 0.000 0.200 126 D C 2.257 178.484 176.300 -0.122 0.000 0.978 126 D CA 1.375 55.319 54.000 -0.094 0.000 0.833 126 D CB -0.346 40.420 40.800 -0.057 0.000 0.961 126 D HN 0.453 nan 8.370 nan 0.000 0.470 127 A N 0.982 123.714 122.820 -0.146 0.000 1.898 127 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 127 A C 2.154 179.533 177.584 -0.341 0.000 1.181 127 A CA 1.461 53.410 52.037 -0.146 0.000 0.620 127 A CB -0.641 18.331 19.000 -0.046 0.000 0.819 127 A HN 0.180 nan 8.150 nan 0.000 0.442 128 Q N -0.676 118.727 119.800 -0.662 0.000 2.119 128 Q HA -0.094 4.245 4.340 -0.001 0.000 0.201 128 Q C 2.046 177.893 176.000 -0.254 0.000 0.972 128 Q CA 1.350 56.714 55.803 -0.732 0.000 0.847 128 Q CB -0.461 27.865 28.738 -0.687 0.000 0.903 128 Q HN 0.612 nan 8.270 nan 0.000 0.433 129 G N 0.322 109.004 108.800 -0.197 0.000 2.446 129 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 129 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 129 G C 1.416 176.252 174.900 -0.107 0.000 1.168 129 G CA 0.916 45.944 45.100 -0.121 0.000 0.771 129 G HN 0.486 nan 8.290 nan 0.000 0.551 130 A N 0.137 122.889 122.820 -0.113 0.000 1.898 130 A HA 0.044 4.364 4.320 -0.001 0.000 0.216 130 A C 2.321 179.844 177.584 -0.102 0.000 1.181 130 A CA 2.242 54.202 52.037 -0.128 0.000 0.620 130 A CB -0.372 18.565 19.000 -0.106 0.000 0.819 130 A HN 0.388 nan 8.150 nan 0.000 0.442 131 M N 0.683 120.282 119.600 -0.001 0.000 2.117 131 M HA -0.132 4.348 4.480 -0.001 0.000 0.262 131 M C 1.680 178.013 176.300 0.054 0.000 1.065 131 M CA 2.216 57.575 55.300 0.097 0.000 1.114 131 M CB -0.901 31.902 32.600 0.338 0.000 1.361 131 M HN 0.521 nan 8.290 nan 0.000 0.408 132 N N 0.051 118.769 118.700 0.030 0.000 2.120 132 N HA -0.220 4.520 4.740 -0.001 0.000 0.188 132 N C 1.729 177.231 175.510 -0.014 0.000 1.024 132 N CA 1.914 54.978 53.050 0.022 0.000 0.852 132 N CB -0.276 38.212 38.487 0.002 0.000 1.003 132 N HN 0.507 nan 8.380 nan 0.000 0.424 133 K N -0.402 119.959 120.400 -0.065 0.000 2.057 133 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 133 K C 1.836 178.367 176.600 -0.115 0.000 1.049 133 K CA 1.286 57.512 56.287 -0.102 0.000 0.931 133 K CB -0.280 32.123 32.500 -0.161 0.000 0.714 133 K HN 0.274 nan 8.250 nan 0.000 0.440 134 A N 1.054 123.783 122.820 -0.151 0.000 1.898 134 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 134 A C 2.067 179.677 177.584 0.042 0.000 1.181 134 A CA 1.159 53.120 52.037 -0.126 0.000 0.620 134 A CB -0.513 18.397 19.000 -0.151 0.000 0.819 134 A HN 0.310 nan 8.150 nan 0.000 0.442 135 L N -0.645 120.605 121.223 0.045 0.000 2.141 135 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 135 L C 2.476 179.428 176.870 0.137 0.000 1.094 135 L CA 1.254 56.158 54.840 0.106 0.000 0.763 135 L CB -0.509 41.598 42.059 0.079 0.000 0.908 135 L HN 0.473 nan 8.230 nan 0.000 0.437 136 E N 0.002 120.240 120.200 0.064 0.000 2.152 136 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 136 E C 2.098 178.717 176.600 0.032 0.000 0.983 136 E CA 0.786 57.205 56.400 0.032 0.000 0.818 136 E CB -0.061 29.639 29.700 0.001 0.000 0.758 136 E HN 0.280 nan 8.360 nan 0.000 0.467 137 L N 0.727 121.987 121.223 0.062 0.000 2.056 137 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 137 L C 2.131 179.077 176.870 0.126 0.000 1.078 137 L CA 1.462 56.359 54.840 0.095 0.000 0.749 137 L CB -0.520 41.623 42.059 0.140 0.000 0.901 137 L HN 0.039 nan 8.230 nan 0.000 0.433 138 F N 0.666 120.616 119.950 0.001 0.000 2.069 138 F HA -0.217 4.310 4.527 0.000 0.000 0.298 138 F C 2.568 178.295 175.800 -0.121 0.000 1.113 138 F CA 1.865 59.806 58.000 -0.097 0.000 1.214 138 F CB -0.426 38.515 39.000 -0.098 0.000 0.978 138 F HN 0.014 nan 8.300 nan 0.000 0.474 139 R N 0.326 120.700 120.500 -0.209 0.000 2.105 139 R HA -0.198 4.142 4.340 -0.001 0.000 0.239 139 R C 2.386 178.502 176.300 -0.307 0.000 1.135 139 R CA 1.717 57.620 56.100 -0.330 0.000 0.967 139 R CB -0.533 29.695 30.300 -0.119 0.000 0.861 139 R HN 0.344 nan 8.270 nan 0.000 0.442 140 K N 0.792 121.086 120.400 -0.176 0.000 2.057 140 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 140 K C 1.258 177.766 176.600 -0.153 0.000 1.049 140 K CA 1.834 58.041 56.287 -0.133 0.000 0.931 140 K CB 0.087 32.550 32.500 -0.061 0.000 0.714 140 K HN 0.018 nan 8.250 nan 0.000 0.440 141 D N 0.656 120.961 120.400 -0.159 0.000 2.183 141 D HA -0.096 4.543 4.640 -0.001 0.000 0.203 141 D C 1.902 178.059 176.300 -0.239 0.000 0.969 141 D CA 0.663 54.586 54.000 -0.130 0.000 0.842 141 D CB 0.070 40.859 40.800 -0.018 0.000 0.957 141 D HN 0.200 nan 8.370 nan 0.000 0.484 142 I N 1.245 121.542 120.570 -0.455 0.000 2.252 142 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 142 I C 2.444 178.252 176.117 -0.515 0.000 1.102 142 I CA 0.600 61.575 61.300 -0.542 0.000 1.385 142 I CB -1.192 36.286 38.000 -0.869 0.000 1.064 142 I HN -0.123 nan 8.210 nan 0.000 0.414 143 A N 0.916 123.441 122.820 -0.491 0.000 1.978 143 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 143 A C 2.560 180.067 177.584 -0.128 0.000 1.170 143 A CA 1.913 53.732 52.037 -0.364 0.000 0.636 143 A CB -0.648 18.195 19.000 -0.261 0.000 0.810 143 A HN 0.422 nan 8.150 nan 0.000 0.448 144 A N -0.439 122.316 122.820 -0.109 0.000 1.873 144 A HA -0.112 4.208 4.320 -0.001 0.000 0.215 144 A C 2.083 179.681 177.584 0.023 0.000 1.186 144 A CA 2.137 54.154 52.037 -0.033 0.000 0.616 144 A CB -0.391 18.589 19.000 -0.034 0.000 0.823 144 A HN 0.388 nan 8.150 nan 0.000 0.442 145 K N -1.214 119.203 120.400 0.027 0.000 2.057 145 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 145 K C 1.736 178.458 176.600 0.204 0.000 1.049 145 K CA 1.350 57.693 56.287 0.095 0.000 0.931 145 K CB -0.598 31.955 32.500 0.088 0.000 0.714 145 K HN 0.497 nan 8.250 nan 0.000 0.440 146 Y N 1.320 121.629 120.300 0.015 0.000 2.069 146 Y HA -0.310 4.239 4.550 -0.002 0.000 0.278 146 Y C 2.244 178.175 175.900 0.051 0.000 1.175 146 Y CA 1.604 59.749 58.100 0.074 0.000 1.134 146 Y CB -0.620 37.879 38.460 0.065 0.000 0.965 146 Y HN 0.105 nan 8.280 nan 0.000 0.498 147 K N 0.371 120.876 120.400 0.175 0.000 2.032 147 K HA -0.233 4.086 4.320 -0.001 0.000 0.209 147 K C 1.952 178.590 176.600 0.063 0.000 1.048 147 K CA 1.947 58.281 56.287 0.078 0.000 0.927 147 K CB -0.211 32.313 32.500 0.039 0.000 0.712 147 K HN 0.393 nan 8.250 nan 0.000 0.441 148 E N 0.340 120.580 120.200 0.066 0.000 2.160 148 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 148 E C 1.829 178.456 176.600 0.045 0.000 0.991 148 E CA 1.077 57.506 56.400 0.048 0.000 0.810 148 E CB 0.007 29.735 29.700 0.046 0.000 0.742 148 E HN 0.345 nan 8.360 nan 0.000 0.466 149 L N -0.874 120.385 121.223 0.061 0.000 2.554 149 L HA 0.119 4.458 4.340 -0.001 0.000 0.226 149 L C 1.326 178.213 176.870 0.028 0.000 1.137 149 L CA 0.435 55.297 54.840 0.037 0.000 0.863 149 L CB 0.117 42.194 42.059 0.030 0.000 0.985 149 L HN 0.301 nan 8.230 nan 0.000 0.451 150 G N -0.590 108.238 108.800 0.046 0.000 2.131 150 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.223 150 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.223 150 G C -0.290 174.661 174.900 0.086 0.000 0.990 150 G CA -0.351 44.774 45.100 0.043 0.000 0.671 150 G HN 0.244 nan 8.290 nan 0.000 0.521 151 Y N 0.667 120.917 120.300 -0.083 0.000 2.341 151 Y HA 0.606 5.157 4.550 0.002 0.000 0.338 151 Y C 1.123 176.997 175.900 -0.043 0.000 0.965 151 Y CA -0.482 57.542 58.100 -0.128 0.000 1.108 151 Y CB 1.616 39.885 38.460 -0.318 0.000 1.180 151 Y HN 0.126 nan 8.280 nan 0.000 0.458 152 Q N 4.339 123.886 119.800 -0.422 0.000 2.119 152 Q HA 0.195 4.535 4.340 -0.001 0.000 0.201 152 Q C 0.766 176.486 176.000 -0.467 0.000 0.972 152 Q CA 1.335 56.925 55.803 -0.356 0.000 0.847 152 Q CB -0.151 28.430 28.738 -0.263 0.000 0.903 152 Q HN 1.147 nan 8.270 nan 0.000 0.433 153 G N 0.000 108.145 108.800 -1.091 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.767 45.100 -0.555 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925