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 1mwc_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.861 174.900 -0.065 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 L N 1.737 122.894 121.223 -0.110 0.000 2.334 2 L HA 0.679 5.019 4.340 -0.001 0.000 0.272 2 L C 1.145 177.928 176.870 -0.144 0.000 1.020 2 L CA -0.428 54.202 54.840 -0.351 0.000 0.812 2 L CB 1.843 43.213 42.059 -1.149 0.000 1.264 2 L HN 0.729 nan 8.230 nan 0.000 0.439 3 S N -0.652 114.961 115.700 -0.146 0.000 2.624 3 S HA 0.156 4.625 4.470 -0.001 0.000 0.263 3 S C 0.484 175.125 174.600 0.067 0.000 1.287 3 S CA -0.492 57.699 58.200 -0.015 0.000 0.990 3 S CB 0.636 63.819 63.200 -0.028 0.000 0.950 3 S HN 0.594 nan 8.310 nan 0.000 0.561 4 D N 1.434 121.914 120.400 0.134 0.000 2.178 4 D HA 0.042 4.681 4.640 -0.001 0.000 0.201 4 D C 2.108 178.494 176.300 0.143 0.000 0.980 4 D CA 1.571 55.689 54.000 0.197 0.000 0.842 4 D CB -1.010 39.867 40.800 0.128 0.000 0.948 4 D HN 0.756 nan 8.370 nan 0.000 0.472 5 G N 0.748 109.589 108.800 0.068 0.000 2.418 5 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 5 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 5 G C 1.544 176.459 174.900 0.025 0.000 1.158 5 G CA 0.590 45.717 45.100 0.045 0.000 0.771 5 G HN 0.281 nan 8.290 nan 0.000 0.545 6 E N -0.325 119.849 120.200 -0.043 0.000 2.051 6 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 6 E C 2.204 178.733 176.600 -0.119 0.000 0.991 6 E CA 0.924 57.242 56.400 -0.137 0.000 0.799 6 E CB -0.235 29.294 29.700 -0.284 0.000 0.748 6 E HN 0.713 nan 8.360 nan 0.000 0.449 7 W N 0.995 122.307 121.300 0.019 0.000 2.342 7 W HA -0.224 4.436 4.660 -0.001 0.000 0.297 7 W C 2.607 179.143 176.519 0.028 0.000 1.213 7 W CA 0.697 58.054 57.345 0.019 0.000 1.251 7 W CB -0.088 29.379 29.460 0.012 0.000 1.136 7 W HN 0.139 nan 8.180 nan 0.000 0.526 8 Q N 0.460 120.406 119.800 0.243 0.000 2.124 8 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 8 Q C 1.996 178.076 176.000 0.134 0.000 0.977 8 Q CA 1.544 57.445 55.803 0.163 0.000 0.850 8 Q CB -0.563 28.242 28.738 0.112 0.000 0.901 8 Q HN 0.352 nan 8.270 nan 0.000 0.429 9 L N -1.200 120.086 121.223 0.105 0.000 2.093 9 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 9 L C 2.145 179.103 176.870 0.146 0.000 1.085 9 L CA 0.669 55.567 54.840 0.096 0.000 0.755 9 L CB -0.332 41.757 42.059 0.050 0.000 0.904 9 L HN 0.111 nan 8.230 nan 0.000 0.435 10 V N 0.064 120.073 119.914 0.159 0.000 2.307 10 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 10 V C 2.290 178.538 176.094 0.257 0.000 1.045 10 V CA 1.580 64.008 62.300 0.212 0.000 1.024 10 V CB -0.283 31.669 31.823 0.216 0.000 0.651 10 V HN 0.345 nan 8.190 nan 0.000 0.449 11 L N 0.261 121.629 121.223 0.241 0.000 2.201 11 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 11 L C 2.344 179.324 176.870 0.184 0.000 1.105 11 L CA 1.663 56.632 54.840 0.215 0.000 0.775 11 L CB -0.793 41.361 42.059 0.160 0.000 0.913 11 L HN 0.444 nan 8.230 nan 0.000 0.440 12 N N 0.276 119.063 118.700 0.144 0.000 2.084 12 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 12 N C 1.689 177.244 175.510 0.075 0.000 1.030 12 N CA 1.292 54.399 53.050 0.095 0.000 0.849 12 N CB -0.054 38.481 38.487 0.079 0.000 1.012 12 N HN -0.003 nan 8.380 nan 0.000 0.423 13 V N -0.275 119.712 119.914 0.122 0.000 2.667 13 V HA -0.119 4.000 4.120 -0.001 0.000 0.252 13 V C 1.864 177.954 176.094 -0.006 0.000 1.065 13 V CA 0.993 63.327 62.300 0.058 0.000 1.083 13 V CB -0.650 31.280 31.823 0.180 0.000 0.692 13 V HN 0.507 nan 8.190 nan 0.000 0.468 14 W N 1.127 122.385 121.300 -0.071 0.000 2.374 14 W HA -0.120 4.540 4.660 -0.001 0.000 0.288 14 W C 2.149 178.577 176.519 -0.151 0.000 1.218 14 W CA 1.316 58.593 57.345 -0.113 0.000 1.245 14 W CB -0.311 29.116 29.460 -0.055 0.000 1.126 14 W HN 0.400 nan 8.180 nan 0.000 0.545 15 G N 0.965 109.746 108.800 -0.032 0.000 2.485 15 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.221 15 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.221 15 G C 1.575 176.314 174.900 -0.269 0.000 1.115 15 G CA 0.781 45.812 45.100 -0.116 0.000 0.751 15 G HN 0.118 nan 8.290 nan 0.000 0.567 16 K N 0.221 120.377 120.400 -0.407 0.000 2.103 16 K HA 0.042 4.361 4.320 -0.001 0.000 0.204 16 K C 2.601 178.787 176.600 -0.689 0.000 1.052 16 K CA 0.644 56.595 56.287 -0.559 0.000 0.945 16 K CB -0.737 31.146 32.500 -1.028 0.000 0.722 16 K HN 0.302 nan 8.250 nan 0.000 0.443 17 V N 2.035 121.343 119.914 -1.010 0.000 2.343 17 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 17 V C 2.028 177.671 176.094 -0.752 0.000 1.051 17 V CA 1.682 63.160 62.300 -1.371 0.000 1.036 17 V CB -0.491 30.212 31.823 -1.867 0.000 0.654 17 V HN 0.366 nan 8.190 nan 0.000 0.451 18 E N 0.389 120.262 120.200 -0.545 0.000 2.265 18 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 18 E C 2.062 178.560 176.600 -0.169 0.000 0.996 18 E CA 1.070 57.321 56.400 -0.247 0.000 0.832 18 E CB -0.253 29.380 29.700 -0.112 0.000 0.756 18 E HN 0.617 nan 8.360 nan 0.000 0.491 19 A N 1.039 123.748 122.820 -0.184 0.000 2.206 19 A HA -0.068 4.251 4.320 -0.001 0.000 0.211 19 A C 0.772 178.329 177.584 -0.045 0.000 1.158 19 A CA 0.692 52.675 52.037 -0.090 0.000 0.761 19 A CB 0.379 19.332 19.000 -0.078 0.000 0.801 19 A HN 0.095 nan 8.150 nan 0.000 0.473 20 D N -1.527 118.839 120.400 -0.057 0.000 3.449 20 D HA 0.156 4.795 4.640 -0.001 0.000 0.262 20 D C 0.673 177.011 176.300 0.063 0.000 1.343 20 D CA -0.121 53.910 54.000 0.051 0.000 0.787 20 D CB -0.230 40.669 40.800 0.166 0.000 1.412 20 D HN -0.130 nan 8.370 nan 0.000 0.652 21 V N 0.885 120.776 119.914 -0.038 0.000 2.287 21 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 21 V C 2.632 178.731 176.094 0.007 0.000 1.053 21 V CA 2.359 64.625 62.300 -0.056 0.000 1.027 21 V CB -0.674 31.123 31.823 -0.043 0.000 0.646 21 V HN 0.512 nan 8.190 nan 0.000 0.447 22 A N 0.309 123.135 122.820 0.011 0.000 1.969 22 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 22 A C 2.378 179.961 177.584 -0.002 0.000 1.169 22 A CA 1.738 53.778 52.037 0.006 0.000 0.635 22 A CB -1.037 17.966 19.000 0.006 0.000 0.810 22 A HN 0.535 nan 8.150 nan 0.000 0.445 23 G N -1.322 107.482 108.800 0.005 0.000 2.408 23 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 23 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 23 G C 1.372 176.216 174.900 -0.094 0.000 1.150 23 G CA 1.165 46.233 45.100 -0.052 0.000 0.776 23 G HN 0.658 nan 8.290 nan 0.000 0.542 24 H N 0.233 119.237 119.070 -0.110 0.000 2.357 24 H HA 0.044 4.599 4.556 -0.001 0.000 0.301 24 H C 2.808 178.064 175.328 -0.121 0.000 1.082 24 H CA 1.330 57.298 56.048 -0.133 0.000 1.342 24 H CB -0.330 29.317 29.762 -0.191 0.000 1.389 24 H HN 0.340 nan 8.280 nan 0.000 0.511 25 G N -0.003 108.811 108.800 0.024 0.000 2.421 25 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.216 25 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.216 25 G C 1.576 176.431 174.900 -0.074 0.000 1.171 25 G CA 0.801 45.890 45.100 -0.019 0.000 0.775 25 G HN 0.431 nan 8.290 nan 0.000 0.543 26 Q N 0.153 119.905 119.800 -0.080 0.000 2.077 26 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 26 Q C 2.406 178.313 176.000 -0.155 0.000 0.989 26 Q CA 1.861 57.592 55.803 -0.120 0.000 0.853 26 Q CB -0.205 28.473 28.738 -0.100 0.000 0.907 26 Q HN 0.645 nan 8.270 nan 0.000 0.418 27 E N -0.570 119.545 120.200 -0.142 0.000 2.106 27 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 27 E C 2.107 178.615 176.600 -0.153 0.000 0.984 27 E CA 1.179 57.486 56.400 -0.154 0.000 0.806 27 E CB 0.113 29.707 29.700 -0.176 0.000 0.750 27 E HN 0.213 nan 8.360 nan 0.000 0.458 28 V N 1.566 121.402 119.914 -0.129 0.000 2.287 28 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 28 V C 2.311 178.271 176.094 -0.223 0.000 1.053 28 V CA 1.547 63.775 62.300 -0.120 0.000 1.027 28 V CB -0.401 31.388 31.823 -0.056 0.000 0.646 28 V HN 0.289 nan 8.190 nan 0.000 0.447 29 L N -0.875 120.155 121.223 -0.321 0.000 2.093 29 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 29 L C 2.346 178.740 176.870 -0.794 0.000 1.085 29 L CA 1.548 55.976 54.840 -0.687 0.000 0.755 29 L CB -0.431 41.245 42.059 -0.638 0.000 0.904 29 L HN 0.285 nan 8.230 nan 0.000 0.435 30 I N -0.828 119.496 120.570 -0.409 0.000 2.286 30 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 30 I C 2.726 178.738 176.117 -0.175 0.000 1.115 30 I CA 0.833 61.994 61.300 -0.233 0.000 1.392 30 I CB -0.308 37.604 38.000 -0.146 0.000 1.065 30 I HN 0.240 nan 8.210 nan 0.000 0.418 31 R N 0.341 120.738 120.500 -0.172 0.000 2.081 31 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 31 R C 2.217 178.469 176.300 -0.081 0.000 1.131 31 R CA 1.187 57.223 56.100 -0.106 0.000 0.960 31 R CB -1.020 29.234 30.300 -0.077 0.000 0.856 31 R HN 0.287 nan 8.270 nan 0.000 0.436 32 L N 0.279 121.417 121.223 -0.142 0.000 2.017 32 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 32 L C 1.931 178.842 176.870 0.069 0.000 1.073 32 L CA 1.777 56.588 54.840 -0.048 0.000 0.745 32 L CB -0.588 41.363 42.059 -0.180 0.000 0.894 32 L HN -0.047 nan 8.230 nan 0.000 0.432 33 F N -0.250 119.681 119.950 -0.032 0.000 2.259 33 F HA -0.036 4.490 4.527 -0.001 0.000 0.298 33 F C 2.303 178.056 175.800 -0.079 0.000 1.088 33 F CA 0.694 58.661 58.000 -0.055 0.000 1.358 33 F CB -0.944 37.993 39.000 -0.104 0.000 1.040 33 F HN 0.081 nan 8.300 nan 0.000 0.505 34 K N -0.037 120.408 120.400 0.075 0.000 2.186 34 K HA 0.107 4.427 4.320 -0.001 0.000 0.202 34 K C 2.375 178.910 176.600 -0.107 0.000 1.052 34 K CA 0.985 57.261 56.287 -0.019 0.000 0.965 34 K CB -1.079 31.397 32.500 -0.040 0.000 0.746 34 K HN 0.306 nan 8.250 nan 0.000 0.457 35 G N 0.446 109.149 108.800 -0.161 0.000 2.408 35 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.215 35 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.215 35 G C 0.451 174.867 174.900 -0.806 0.000 1.156 35 G CA 0.373 45.218 45.100 -0.427 0.000 0.793 35 G HN 0.294 nan 8.290 nan 0.000 0.535 36 H N -0.318 118.639 119.070 -0.188 0.000 2.651 36 H HA 0.214 4.769 4.556 -0.001 0.000 0.252 36 H C -2.068 173.213 175.328 -0.077 0.000 1.365 36 H CA -1.328 54.563 56.048 -0.261 0.000 1.539 36 H CB 2.020 31.431 29.762 -0.585 0.000 1.621 36 H HN 0.091 nan 8.280 nan 0.000 0.526 37 P HA -0.203 nan 4.420 nan 0.000 0.219 37 P C 1.786 179.118 177.300 0.053 0.000 1.146 37 P CA 1.173 64.291 63.100 0.031 0.000 0.808 37 P CB 0.449 32.146 31.700 -0.004 0.000 0.779 38 E N -0.141 120.104 120.200 0.075 0.000 2.204 38 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 38 E C 1.456 178.123 176.600 0.111 0.000 0.990 38 E CA 2.061 58.531 56.400 0.116 0.000 0.821 38 E CB -1.807 28.006 29.700 0.189 0.000 0.750 38 E HN 0.320 nan 8.360 nan 0.000 0.477 39 T N -0.393 114.185 114.554 0.039 0.000 2.915 39 T HA -0.093 4.257 4.350 -0.001 0.000 0.269 39 T C 1.945 176.848 174.700 0.339 0.000 1.071 39 T CA 0.893 63.054 62.100 0.102 0.000 1.132 39 T CB -0.366 68.587 68.868 0.141 0.000 0.878 39 T HN 0.103 nan 8.240 nan 0.000 0.479 40 L N 1.619 122.912 121.223 0.116 0.000 2.191 40 L HA 0.054 4.393 4.340 -0.001 0.000 0.212 40 L C 2.315 179.218 176.870 0.055 0.000 1.103 40 L CA 1.587 56.295 54.840 -0.221 0.000 0.769 40 L CB -0.714 41.075 42.059 -0.450 0.000 0.908 40 L HN 0.312 nan 8.230 nan 0.000 0.438 41 E N -0.944 119.319 120.200 0.106 0.000 2.338 41 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 41 E C 1.590 178.266 176.600 0.126 0.000 1.007 41 E CA 0.444 56.908 56.400 0.108 0.000 0.849 41 E CB 0.021 29.789 29.700 0.112 0.000 0.774 41 E HN 0.332 nan 8.360 nan 0.000 0.506 42 K N 0.061 120.565 120.400 0.175 0.000 2.432 42 K HA 0.020 4.339 4.320 -0.001 0.000 0.196 42 K C -0.156 176.330 176.600 -0.189 0.000 1.038 42 K CA 0.431 56.724 56.287 0.010 0.000 0.986 42 K CB 0.170 32.650 32.500 -0.033 0.000 0.782 42 K HN 0.073 nan 8.250 nan 0.000 0.485 43 F N 1.437 121.390 119.950 0.004 0.000 2.293 43 F HA 0.159 4.686 4.527 -0.001 0.000 0.370 43 F C 1.021 176.744 175.800 -0.127 0.000 1.090 43 F CA -0.768 57.185 58.000 -0.079 0.000 1.133 43 F CB 1.131 40.144 39.000 0.022 0.000 1.360 43 F HN -0.163 nan 8.300 nan 0.000 0.489 44 D N 1.466 121.853 120.400 -0.022 0.000 2.182 44 D HA -0.179 4.460 4.640 -0.001 0.000 0.201 44 D C 2.124 178.400 176.300 -0.039 0.000 0.986 44 D CA 1.235 55.221 54.000 -0.023 0.000 0.847 44 D CB 0.145 40.918 40.800 -0.045 0.000 0.942 44 D HN 0.460 nan 8.370 nan 0.000 0.467 45 K N -0.516 119.782 120.400 -0.169 0.000 2.209 45 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 45 K C 0.803 177.346 176.600 -0.095 0.000 1.048 45 K CA 0.812 56.937 56.287 -0.271 0.000 0.940 45 K CB 0.061 32.167 32.500 -0.658 0.000 0.729 45 K HN 0.066 nan 8.250 nan 0.000 0.451 46 F N 0.181 120.195 119.950 0.106 0.000 2.678 46 F HA 0.248 4.774 4.527 -0.001 0.000 0.305 46 F C 1.249 176.937 175.800 -0.187 0.000 1.090 46 F CA -0.259 57.692 58.000 -0.081 0.000 1.272 46 F CB 0.300 39.158 39.000 -0.236 0.000 1.060 46 F HN -0.176 nan 8.300 nan 0.000 0.576 47 K N 0.191 120.651 120.400 0.100 0.000 2.209 47 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 47 K C 1.945 178.558 176.600 0.022 0.000 1.048 47 K CA 1.401 57.706 56.287 0.030 0.000 0.940 47 K CB -0.363 32.170 32.500 0.055 0.000 0.729 47 K HN 0.417 nan 8.250 nan 0.000 0.451 48 H N 0.269 119.356 119.070 0.028 0.000 2.556 48 H HA 0.025 4.581 4.556 -0.001 0.000 0.268 48 H C 0.023 175.362 175.328 0.019 0.000 0.996 48 H CA 0.208 56.270 56.048 0.022 0.000 1.157 48 H CB -0.428 29.352 29.762 0.030 0.000 1.355 48 H HN 0.064 nan 8.280 nan 0.000 0.597 49 L N 2.537 123.433 121.223 -0.546 0.000 2.312 49 L HA 0.137 4.477 4.340 -0.001 0.000 0.287 49 L C 0.760 177.526 176.870 -0.174 0.000 1.091 49 L CA -0.377 54.237 54.840 -0.377 0.000 0.846 49 L CB 0.939 42.758 42.059 -0.399 0.000 1.219 49 L HN -0.018 nan 8.230 nan 0.000 0.439 50 K N 1.148 121.491 120.400 -0.095 0.000 2.393 50 K HA 0.124 4.443 4.320 -0.001 0.000 0.193 50 K C 0.575 177.145 176.600 -0.049 0.000 1.026 50 K CA 0.145 56.399 56.287 -0.055 0.000 1.064 50 K CB 0.404 32.890 32.500 -0.022 0.000 0.833 50 K HN 0.658 nan 8.250 nan 0.000 0.521 51 S N -1.192 114.476 115.700 -0.053 0.000 2.607 51 S HA 0.235 4.705 4.470 -0.001 0.000 0.273 51 S C 0.823 175.395 174.600 -0.047 0.000 1.148 51 S CA -0.833 57.341 58.200 -0.042 0.000 0.833 51 S CB 2.360 65.541 63.200 -0.031 0.000 1.130 51 S HN 0.085 nan 8.310 nan 0.000 0.470 52 E N 0.545 120.721 120.200 -0.040 0.000 2.085 52 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 52 E C 0.714 177.286 176.600 -0.047 0.000 0.994 52 E CA 1.875 58.249 56.400 -0.043 0.000 0.801 52 E CB -0.214 29.460 29.700 -0.043 0.000 0.743 52 E HN 0.691 nan 8.360 nan 0.000 0.453 53 D N 0.396 120.772 120.400 -0.039 0.000 2.178 53 D HA -0.142 4.497 4.640 -0.001 0.000 0.202 53 D C 1.673 177.953 176.300 -0.033 0.000 0.974 53 D CA 0.898 54.878 54.000 -0.035 0.000 0.841 53 D CB -0.082 40.703 40.800 -0.026 0.000 0.953 53 D HN 0.389 nan 8.370 nan 0.000 0.478 54 E N 0.050 120.228 120.200 -0.036 0.000 2.072 54 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 54 E C 2.219 178.782 176.600 -0.062 0.000 0.985 54 E CA 0.614 56.992 56.400 -0.036 0.000 0.801 54 E CB -0.030 29.642 29.700 -0.047 0.000 0.750 54 E HN 0.272 nan 8.360 nan 0.000 0.452 55 M N 0.677 120.227 119.600 -0.083 0.000 2.117 55 M HA -0.176 4.303 4.480 -0.001 0.000 0.262 55 M C 2.069 178.313 176.300 -0.093 0.000 1.065 55 M CA 1.461 56.697 55.300 -0.107 0.000 1.114 55 M CB -0.185 32.365 32.600 -0.082 0.000 1.361 55 M HN -0.058 nan 8.290 nan 0.000 0.408 56 K N 0.283 120.641 120.400 -0.070 0.000 2.147 56 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 56 K C 1.886 178.459 176.600 -0.045 0.000 1.049 56 K CA 1.402 57.652 56.287 -0.063 0.000 0.936 56 K CB -0.233 32.234 32.500 -0.056 0.000 0.722 56 K HN 0.314 nan 8.250 nan 0.000 0.446 57 A N 1.070 123.872 122.820 -0.030 0.000 2.178 57 A HA 0.005 4.325 4.320 -0.001 0.000 0.211 57 A C 1.077 178.667 177.584 0.010 0.000 1.157 57 A CA 0.027 52.060 52.037 -0.007 0.000 0.780 57 A CB 0.116 19.120 19.000 0.006 0.000 0.828 57 A HN 0.150 nan 8.150 nan 0.000 0.476 58 S N 0.066 115.766 115.700 0.000 0.000 2.465 58 S HA 0.121 4.590 4.470 -0.001 0.000 0.280 58 S C 0.917 175.540 174.600 0.038 0.000 1.232 58 S CA -0.091 58.133 58.200 0.039 0.000 1.066 58 S CB 0.635 63.840 63.200 0.009 0.000 0.929 58 S HN 0.540 nan 8.310 nan 0.000 0.494 59 E N 3.270 123.514 120.200 0.073 0.000 2.077 59 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 59 E C 0.834 177.499 176.600 0.109 0.000 0.989 59 E CA 1.600 58.043 56.400 0.073 0.000 0.800 59 E CB 0.070 29.817 29.700 0.078 0.000 0.746 59 E HN 0.746 nan 8.360 nan 0.000 0.452 60 D N 0.314 120.823 120.400 0.181 0.000 2.144 60 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 60 D C 1.946 178.446 176.300 0.333 0.000 0.978 60 D CA 0.480 54.656 54.000 0.294 0.000 0.833 60 D CB -0.147 40.891 40.800 0.397 0.000 0.961 60 D HN 0.217 nan 8.370 nan 0.000 0.470 61 L N 0.595 121.865 121.223 0.077 0.000 2.056 61 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 61 L C 2.199 179.025 176.870 -0.073 0.000 1.078 61 L CA 1.358 55.995 54.840 -0.339 0.000 0.749 61 L CB -0.030 41.663 42.059 -0.610 0.000 0.901 61 L HN -0.092 nan 8.230 nan 0.000 0.433 62 K N -0.079 120.308 120.400 -0.022 0.000 2.148 62 K HA -0.190 4.130 4.320 -0.001 0.000 0.204 62 K C 2.064 178.692 176.600 0.045 0.000 1.050 62 K CA 1.284 57.566 56.287 -0.008 0.000 0.942 62 K CB 0.075 32.568 32.500 -0.011 0.000 0.724 62 K HN 0.272 nan 8.250 nan 0.000 0.446 63 K N -0.839 119.621 120.400 0.100 0.000 2.097 63 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 63 K C 2.076 178.770 176.600 0.156 0.000 1.050 63 K CA 1.394 57.753 56.287 0.120 0.000 0.938 63 K CB -0.189 32.400 32.500 0.148 0.000 0.718 63 K HN 0.241 nan 8.250 nan 0.000 0.442 64 H N 0.100 119.267 119.070 0.162 0.000 2.428 64 H HA 0.008 4.563 4.556 -0.001 0.000 0.296 64 H C 1.952 177.357 175.328 0.129 0.000 1.062 64 H CA 1.540 57.713 56.048 0.208 0.000 1.350 64 H CB -0.286 29.709 29.762 0.387 0.000 1.403 64 H HN 0.242 nan 8.280 nan 0.000 0.533 65 G N 0.165 108.990 108.800 0.041 0.000 2.418 65 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.217 65 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.217 65 G C 1.750 176.627 174.900 -0.038 0.000 1.158 65 G CA 0.753 45.834 45.100 -0.032 0.000 0.771 65 G HN 0.505 nan 8.290 nan 0.000 0.545 66 N N 0.135 118.826 118.700 -0.015 0.000 2.120 66 N HA -0.134 4.606 4.740 -0.001 0.000 0.188 66 N C 2.147 177.646 175.510 -0.018 0.000 1.024 66 N CA 1.827 54.875 53.050 -0.004 0.000 0.852 66 N CB -0.203 38.293 38.487 0.014 0.000 1.003 66 N HN 0.228 nan 8.380 nan 0.000 0.424 67 T N 0.847 115.366 114.554 -0.059 0.000 2.746 67 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 67 T C 2.077 176.724 174.700 -0.088 0.000 1.039 67 T CA 1.075 63.129 62.100 -0.078 0.000 1.142 67 T CB -0.275 68.513 68.868 -0.133 0.000 0.866 67 T HN 0.034 nan 8.240 nan 0.000 0.444 68 V N 1.558 121.378 119.914 -0.157 0.000 2.255 68 V HA -0.140 3.980 4.120 -0.001 0.000 0.247 68 V C 2.484 178.579 176.094 0.001 0.000 1.051 68 V CA 1.657 63.915 62.300 -0.070 0.000 1.018 68 V CB -0.618 31.183 31.823 -0.037 0.000 0.641 68 V HN 0.448 nan 8.190 nan 0.000 0.445 69 L N -0.711 120.535 121.223 0.039 0.000 2.217 69 L HA -0.109 4.231 4.340 -0.001 0.000 0.211 69 L C 2.590 179.555 176.870 0.159 0.000 1.107 69 L CA 1.442 56.373 54.840 0.151 0.000 0.783 69 L CB -0.964 41.187 42.059 0.153 0.000 0.919 69 L HN 0.376 nan 8.230 nan 0.000 0.442 70 T N 0.365 114.967 114.554 0.080 0.000 2.684 70 T HA -0.224 4.125 4.350 -0.001 0.000 0.267 70 T C 2.052 176.778 174.700 0.042 0.000 1.036 70 T CA 1.589 63.733 62.100 0.072 0.000 1.148 70 T CB -0.195 68.697 68.868 0.041 0.000 0.863 70 T HN 0.463 nan 8.240 nan 0.000 0.436 71 A N 1.112 123.940 122.820 0.013 0.000 1.877 71 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 71 A C 2.259 179.792 177.584 -0.086 0.000 1.186 71 A CA 1.393 53.420 52.037 -0.016 0.000 0.620 71 A CB -0.838 18.163 19.000 0.001 0.000 0.822 71 A HN 0.414 nan 8.150 nan 0.000 0.443 72 L N 0.160 121.308 121.223 -0.124 0.000 2.046 72 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 72 L C 2.367 179.009 176.870 -0.380 0.000 1.077 72 L CA 2.311 56.963 54.840 -0.313 0.000 0.747 72 L CB -1.008 40.847 42.059 -0.340 0.000 0.896 72 L HN 0.296 nan 8.230 nan 0.000 0.432 73 G N -1.094 107.582 108.800 -0.207 0.000 2.422 73 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.218 73 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.218 73 G C 1.519 176.286 174.900 -0.222 0.000 1.146 73 G CA 0.554 45.466 45.100 -0.314 0.000 0.769 73 G HN 0.594 nan 8.290 nan 0.000 0.547 74 G N 0.945 109.678 108.800 -0.111 0.000 2.422 74 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.218 74 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.218 74 G C 1.749 176.582 174.900 -0.111 0.000 1.146 74 G CA 0.786 45.836 45.100 -0.082 0.000 0.769 74 G HN 0.452 nan 8.290 nan 0.000 0.547 75 I N 0.287 120.767 120.570 -0.150 0.000 2.163 75 I HA -0.119 4.050 4.170 -0.001 0.000 0.240 75 I C 2.721 178.752 176.117 -0.145 0.000 1.081 75 I CA 0.740 61.961 61.300 -0.132 0.000 1.353 75 I CB -0.235 37.649 38.000 -0.195 0.000 1.054 75 I HN 0.110 nan 8.210 nan 0.000 0.407 76 L N 0.438 121.493 121.223 -0.280 0.000 2.079 76 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 76 L C 2.357 179.080 176.870 -0.245 0.000 1.081 76 L CA 1.518 56.209 54.840 -0.249 0.000 0.752 76 L CB -0.600 41.157 42.059 -0.504 0.000 0.896 76 L HN 0.198 nan 8.230 nan 0.000 0.433 77 K N -0.219 120.046 120.400 -0.224 0.000 2.442 77 K HA -0.097 4.223 4.320 -0.001 0.000 0.198 77 K C 1.625 178.104 176.600 -0.202 0.000 1.042 77 K CA 0.581 56.767 56.287 -0.169 0.000 0.958 77 K CB 0.081 32.522 32.500 -0.099 0.000 0.766 77 K HN 0.130 nan 8.250 nan 0.000 0.474 78 K N 1.034 121.311 120.400 -0.205 0.000 2.444 78 K HA 0.059 4.379 4.320 -0.001 0.000 0.193 78 K C 0.246 176.620 176.600 -0.376 0.000 1.024 78 K CA 0.245 56.419 56.287 -0.187 0.000 1.077 78 K CB 0.196 32.660 32.500 -0.059 0.000 0.833 78 K HN 0.139 nan 8.250 nan 0.000 0.517 79 K N -1.153 118.808 120.400 -0.732 0.000 1.931 79 K HA -0.250 4.069 4.320 -0.001 0.000 0.126 79 K C 1.138 177.064 176.600 -1.123 0.000 1.372 79 K CA 1.465 56.703 56.287 -1.747 0.000 0.483 79 K CB -1.594 29.961 32.500 -1.575 0.000 0.562 79 K HN 0.388 nan 8.250 nan 0.000 0.923 80 G N 1.117 109.428 108.800 -0.815 0.000 3.186 80 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.214 80 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.214 80 G C -0.271 174.061 174.900 -0.945 0.000 1.222 80 G CA 0.694 45.457 45.100 -0.560 0.000 0.921 80 G HN 0.464 nan 8.290 nan 0.000 0.504 81 H N -1.141 117.675 119.070 -0.423 0.000 2.806 81 H HA 0.178 4.734 4.556 -0.001 0.000 0.218 81 H C 0.206 175.436 175.328 -0.164 0.000 1.392 81 H CA -0.654 55.230 56.048 -0.273 0.000 1.358 81 H CB -0.113 29.539 29.762 -0.184 0.000 1.944 81 H HN 0.602 nan 8.280 nan 0.000 0.530 82 H N -0.924 118.137 119.070 -0.014 0.000 2.510 82 H HA 0.241 4.796 4.556 -0.001 0.000 0.266 82 H C 0.209 175.541 175.328 0.006 0.000 1.146 82 H CA -0.352 55.688 56.048 -0.014 0.000 0.993 82 H CB 0.665 30.410 29.762 -0.027 0.000 1.727 82 H HN 0.166 nan 8.280 nan 0.000 0.590 83 E N 1.769 122.077 120.200 0.180 0.000 2.150 83 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 83 E C 2.285 178.943 176.600 0.096 0.000 0.985 83 E CA 1.105 57.592 56.400 0.145 0.000 0.814 83 E CB -0.071 29.680 29.700 0.084 0.000 0.752 83 E HN 0.661 nan 8.360 nan 0.000 0.466 84 A N 1.030 123.896 122.820 0.077 0.000 1.930 84 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 84 A C 1.972 179.586 177.584 0.050 0.000 1.175 84 A CA 1.574 53.643 52.037 0.053 0.000 0.627 84 A CB -0.253 18.770 19.000 0.039 0.000 0.815 84 A HN 0.099 nan 8.150 nan 0.000 0.443 85 E N -0.691 119.544 120.200 0.059 0.000 2.122 85 E HA 0.052 4.401 4.350 -0.001 0.000 0.190 85 E C 1.894 178.514 176.600 0.034 0.000 0.977 85 E CA 0.612 57.035 56.400 0.039 0.000 0.820 85 E CB -0.197 29.519 29.700 0.027 0.000 0.770 85 E HN 0.584 nan 8.360 nan 0.000 0.462 86 L N 0.278 121.520 121.223 0.032 0.000 2.131 86 L HA -0.113 4.227 4.340 -0.001 0.000 0.206 86 L C 1.897 178.779 176.870 0.020 0.000 1.087 86 L CA 1.197 56.036 54.840 -0.002 0.000 0.767 86 L CB -0.298 41.708 42.059 -0.088 0.000 0.917 86 L HN 0.140 nan 8.230 nan 0.000 0.441 87 T N 1.116 115.694 114.554 0.040 0.000 2.597 87 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 87 T C -0.647 174.088 174.700 0.058 0.000 1.053 87 T CA 2.051 64.178 62.100 0.046 0.000 1.165 87 T CB -1.409 67.486 68.868 0.046 0.000 0.863 87 T HN 0.360 nan 8.240 nan 0.000 0.427 88 P HA -0.019 nan 4.420 nan 0.000 0.218 88 P C 1.656 179.024 177.300 0.112 0.000 1.148 88 P CA 0.771 63.914 63.100 0.072 0.000 0.822 88 P CB -0.181 31.559 31.700 0.067 0.000 0.784 89 L N -0.355 120.938 121.223 0.117 0.000 2.109 89 L HA 0.044 4.384 4.340 -0.001 0.000 0.207 89 L C 2.435 179.435 176.870 0.216 0.000 1.086 89 L CA 1.659 56.603 54.840 0.174 0.000 0.760 89 L CB -1.359 40.750 42.059 0.084 0.000 0.910 89 L HN -0.122 nan 8.230 nan 0.000 0.437 90 A N -1.168 121.733 122.820 0.135 0.000 1.933 90 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 90 A C 2.165 179.899 177.584 0.249 0.000 1.175 90 A CA 1.715 53.886 52.037 0.223 0.000 0.628 90 A CB -0.484 18.578 19.000 0.104 0.000 0.814 90 A HN 0.622 nan 8.150 nan 0.000 0.444 91 Q N 0.047 119.926 119.800 0.132 0.000 2.020 91 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 91 Q C 2.561 178.546 176.000 -0.025 0.000 0.982 91 Q CA 2.158 57.987 55.803 0.043 0.000 0.838 91 Q CB -0.309 28.446 28.738 0.028 0.000 0.899 91 Q HN 0.853 nan 8.270 nan 0.000 0.423 92 S N -0.185 115.535 115.700 0.033 0.000 2.368 92 S HA -0.168 4.301 4.470 -0.001 0.000 0.224 92 S C 1.589 176.048 174.600 -0.236 0.000 1.029 92 S CA 1.242 59.370 58.200 -0.121 0.000 0.988 92 S CB -0.415 62.789 63.200 0.007 0.000 0.838 92 S HN 0.393 nan 8.310 nan 0.000 0.462 93 H N 1.598 120.683 119.070 0.024 0.000 2.462 93 H HA 0.435 4.990 4.556 -0.001 0.000 0.292 93 H C 2.367 177.523 175.328 -0.286 0.000 1.049 93 H CA 0.958 57.056 56.048 0.084 0.000 1.334 93 H CB -0.438 29.504 29.762 0.301 0.000 1.404 93 H HN 0.584 nan 8.280 nan 0.000 0.544 94 A N -0.353 122.229 122.820 -0.395 0.000 1.854 94 A HA -0.110 4.209 4.320 -0.001 0.000 0.214 94 A C 2.279 179.180 177.584 -1.138 0.000 1.192 94 A CA 1.926 53.181 52.037 -1.302 0.000 0.611 94 A CB -0.626 17.888 19.000 -0.809 0.000 0.832 94 A HN 0.383 nan 8.150 nan 0.000 0.442 95 T N -0.884 113.311 114.554 -0.597 0.000 2.837 95 T HA 0.002 4.352 4.350 -0.001 0.000 0.248 95 T C 2.063 176.527 174.700 -0.394 0.000 1.033 95 T CA 1.377 63.219 62.100 -0.430 0.000 1.150 95 T CB -0.101 68.606 68.868 -0.268 0.000 0.865 95 T HN 0.463 nan 8.240 nan 0.000 0.425 96 K N -0.003 120.118 120.400 -0.465 0.000 2.021 96 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 96 K C 2.200 178.518 176.600 -0.470 0.000 1.047 96 K CA 1.038 57.025 56.287 -0.500 0.000 0.943 96 K CB 0.024 32.121 32.500 -0.671 0.000 0.725 96 K HN 0.383 nan 8.250 nan 0.000 0.439 97 H N 0.460 119.350 119.070 -0.300 0.000 2.525 97 H HA 0.146 4.702 4.556 -0.001 0.000 0.275 97 H C -0.073 175.112 175.328 -0.240 0.000 0.984 97 H CA 0.479 56.347 56.048 -0.300 0.000 1.264 97 H CB 0.226 29.726 29.762 -0.438 0.000 1.432 97 H HN 0.098 nan 8.280 nan 0.000 0.549 98 K N 0.959 121.209 120.400 -0.250 0.000 3.939 98 K HA -0.118 4.201 4.320 -0.001 0.000 0.281 98 K C -0.978 175.617 176.600 -0.008 0.000 0.981 98 K CA 0.080 56.203 56.287 -0.274 0.000 0.833 98 K CB -1.076 31.356 32.500 -0.113 0.000 1.501 98 K HN 0.151 nan 8.250 nan 0.000 0.445 99 I N 2.116 122.711 120.570 0.042 0.000 2.330 99 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 99 I C -1.626 174.680 176.117 0.315 0.000 1.001 99 I CA -2.803 58.632 61.300 0.224 0.000 1.193 99 I CB 0.478 38.719 38.000 0.401 0.000 1.345 99 I HN 0.064 nan 8.210 nan 0.000 0.461 100 P HA 0.115 nan 4.420 nan 0.000 0.272 100 P C 1.215 178.568 177.300 0.088 0.000 1.223 100 P CA -0.225 62.874 63.100 -0.001 0.000 0.784 100 P CB 1.463 32.979 31.700 -0.307 0.000 0.923 101 V N 2.572 122.547 119.914 0.102 0.000 2.380 101 V HA -0.298 3.822 4.120 -0.001 0.000 0.251 101 V C 2.461 178.514 176.094 -0.069 0.000 1.063 101 V CA 2.625 64.943 62.300 0.029 0.000 1.055 101 V CB -1.385 30.427 31.823 -0.017 0.000 0.657 101 V HN 0.711 nan 8.190 nan 0.000 0.455 102 K N -0.910 119.394 120.400 -0.159 0.000 2.152 102 K HA -0.217 4.102 4.320 -0.001 0.000 0.206 102 K C 2.074 178.343 176.600 -0.552 0.000 1.048 102 K CA 1.976 58.058 56.287 -0.342 0.000 0.933 102 K CB -0.524 31.784 32.500 -0.320 0.000 0.721 102 K HN 0.397 nan 8.250 nan 0.000 0.447 103 Y N 1.597 121.641 120.300 -0.428 0.000 2.337 103 Y HA 0.074 4.624 4.550 -0.000 0.000 0.293 103 Y C 2.102 177.983 175.900 -0.031 0.000 1.123 103 Y CA -0.107 57.849 58.100 -0.240 0.000 1.201 103 Y CB -0.502 38.012 38.460 0.090 0.000 1.011 103 Y HN -0.045 nan 8.280 nan 0.000 0.545 104 L N -0.342 120.981 121.223 0.167 0.000 2.083 104 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 104 L C 2.145 179.088 176.870 0.121 0.000 1.083 104 L CA 1.469 56.412 54.840 0.171 0.000 0.752 104 L CB -0.506 41.607 42.059 0.091 0.000 0.899 104 L HN 0.196 nan 8.230 nan 0.000 0.433 105 E N -0.236 119.965 120.200 0.001 0.000 2.077 105 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 105 E C 2.164 178.841 176.600 0.129 0.000 0.989 105 E CA 1.097 57.510 56.400 0.022 0.000 0.800 105 E CB -0.097 29.564 29.700 -0.064 0.000 0.746 105 E HN 0.302 nan 8.360 nan 0.000 0.452 106 F N 0.725 120.671 119.950 -0.008 0.000 2.134 106 F HA -0.143 4.384 4.527 -0.001 0.000 0.299 106 F C 2.264 178.067 175.800 0.004 0.000 1.097 106 F CA 0.609 58.522 58.000 -0.145 0.000 1.264 106 F CB -0.692 38.066 39.000 -0.403 0.000 1.001 106 F HN 0.038 nan 8.300 nan 0.000 0.479 107 I N -1.050 119.672 120.570 0.254 0.000 2.439 107 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 107 I C 2.272 178.484 176.117 0.158 0.000 1.139 107 I CA 0.819 62.232 61.300 0.189 0.000 1.438 107 I CB -0.197 37.921 38.000 0.195 0.000 1.085 107 I HN -0.026 nan 8.210 nan 0.000 0.427 108 S N 0.664 116.468 115.700 0.174 0.000 2.370 108 S HA -0.233 4.237 4.470 -0.001 0.000 0.226 108 S C 1.697 176.388 174.600 0.151 0.000 1.033 108 S CA 1.623 59.915 58.200 0.154 0.000 1.011 108 S CB -0.273 63.023 63.200 0.161 0.000 0.852 108 S HN 0.517 nan 8.310 nan 0.000 0.457 109 E N 1.296 121.596 120.200 0.168 0.000 2.077 109 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 109 E C 2.307 178.988 176.600 0.135 0.000 0.989 109 E CA 1.042 57.540 56.400 0.163 0.000 0.800 109 E CB -0.259 29.561 29.700 0.199 0.000 0.746 109 E HN 0.513 nan 8.360 nan 0.000 0.452 110 A N 0.832 123.726 122.820 0.123 0.000 1.930 110 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 110 A C 2.157 179.771 177.584 0.050 0.000 1.175 110 A CA 1.009 53.088 52.037 0.070 0.000 0.627 110 A CB -0.503 18.523 19.000 0.042 0.000 0.815 110 A HN 0.147 nan 8.150 nan 0.000 0.443 111 I N -0.404 120.211 120.570 0.076 0.000 2.252 111 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 111 I C 2.229 178.378 176.117 0.054 0.000 1.102 111 I CA 1.217 62.561 61.300 0.072 0.000 1.385 111 I CB -0.271 37.802 38.000 0.122 0.000 1.064 111 I HN 0.292 nan 8.210 nan 0.000 0.414 112 I N 0.253 120.887 120.570 0.107 0.000 2.226 112 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 112 I C 2.537 178.721 176.117 0.113 0.000 1.100 112 I CA 1.431 62.824 61.300 0.156 0.000 1.374 112 I CB -0.411 37.739 38.000 0.250 0.000 1.057 112 I HN 0.284 nan 8.210 nan 0.000 0.413 113 Q N 0.053 119.905 119.800 0.087 0.000 2.124 113 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 113 Q C 2.421 178.415 176.000 -0.009 0.000 0.977 113 Q CA 1.457 57.292 55.803 0.053 0.000 0.850 113 Q CB -0.138 28.623 28.738 0.038 0.000 0.901 113 Q HN 0.384 nan 8.270 nan 0.000 0.429 114 V N 0.957 120.846 119.914 -0.042 0.000 2.358 114 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 114 V C 2.131 178.144 176.094 -0.134 0.000 1.047 114 V CA 1.476 63.718 62.300 -0.097 0.000 1.035 114 V CB -0.475 31.298 31.823 -0.084 0.000 0.658 114 V HN 0.343 nan 8.190 nan 0.000 0.452 115 L N -0.322 120.800 121.223 -0.169 0.000 2.046 115 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 115 L C 2.630 179.348 176.870 -0.254 0.000 1.077 115 L CA 1.826 56.465 54.840 -0.336 0.000 0.747 115 L CB -0.629 40.849 42.059 -0.969 0.000 0.896 115 L HN 0.353 nan 8.230 nan 0.000 0.432 116 Q N -0.270 119.502 119.800 -0.046 0.000 2.119 116 Q HA -0.182 4.158 4.340 -0.001 0.000 0.201 116 Q C 2.368 178.395 176.000 0.045 0.000 0.972 116 Q CA 2.024 57.954 55.803 0.213 0.000 0.847 116 Q CB -0.198 28.705 28.738 0.275 0.000 0.903 116 Q HN 0.333 nan 8.270 nan 0.000 0.433 117 S N -0.538 115.134 115.700 -0.047 0.000 2.355 117 S HA -0.120 4.350 4.470 -0.001 0.000 0.222 117 S C 1.609 176.100 174.600 -0.182 0.000 1.031 117 S CA 1.449 59.591 58.200 -0.096 0.000 0.993 117 S CB -0.081 63.046 63.200 -0.122 0.000 0.859 117 S HN 0.470 nan 8.310 nan 0.000 0.453 118 K N -0.631 119.569 120.400 -0.334 0.000 2.262 118 K HA 0.093 4.412 4.320 -0.001 0.000 0.200 118 K C 0.180 176.333 176.600 -0.744 0.000 1.049 118 K CA 0.641 56.568 56.287 -0.599 0.000 0.979 118 K CB 0.085 32.041 32.500 -0.906 0.000 0.773 118 K HN 0.486 nan 8.250 nan 0.000 0.474 119 H N -0.274 118.788 119.070 -0.014 0.000 2.716 119 H HA 0.152 4.707 4.556 -0.001 0.000 0.230 119 H C -2.169 173.221 175.328 0.104 0.000 1.401 119 H CA -1.649 54.414 56.048 0.026 0.000 1.168 119 H CB 0.607 30.371 29.762 0.004 0.000 1.935 119 H HN 0.040 nan 8.280 nan 0.000 0.538 120 P HA -0.141 nan 4.420 nan 0.000 0.216 120 P C 1.832 179.225 177.300 0.155 0.000 1.150 120 P CA 1.442 64.642 63.100 0.167 0.000 0.837 120 P CB 0.001 31.753 31.700 0.088 0.000 0.786 121 G N 0.173 109.047 108.800 0.124 0.000 2.422 121 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 121 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 121 G C 1.124 176.093 174.900 0.114 0.000 1.146 121 G CA 0.738 45.895 45.100 0.095 0.000 0.769 121 G HN 0.219 nan 8.290 nan 0.000 0.547 122 D N -0.978 119.521 120.400 0.164 0.000 2.349 122 D HA 0.115 4.755 4.640 -0.001 0.000 0.214 122 D C -0.437 176.025 176.300 0.270 0.000 1.063 122 D CA -0.188 53.909 54.000 0.163 0.000 0.847 122 D CB 0.453 41.320 40.800 0.113 0.000 0.933 122 D HN 0.226 nan 8.370 nan 0.000 0.513 123 F N 1.449 121.440 119.950 0.068 0.000 2.523 123 F HA 0.446 4.973 4.527 -0.001 0.000 0.322 123 F C 0.638 176.465 175.800 0.045 0.000 1.361 123 F CA -1.001 57.038 58.000 0.066 0.000 1.151 123 F CB 0.393 39.449 39.000 0.094 0.000 1.391 123 F HN -0.229 nan 8.300 nan 0.000 0.566 124 G N 0.838 109.607 108.800 -0.052 0.000 2.510 124 G HA2 0.416 4.375 3.960 -0.001 0.000 0.280 124 G HA3 0.416 4.375 3.960 -0.001 0.000 0.280 124 G C 1.040 175.815 174.900 -0.208 0.000 1.386 124 G CA -0.059 44.978 45.100 -0.105 0.000 1.047 124 G HN 0.543 nan 8.290 nan 0.000 0.527 125 A N -0.454 122.283 122.820 -0.139 0.000 1.892 125 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 125 A C 2.002 179.494 177.584 -0.153 0.000 1.188 125 A CA 2.505 54.455 52.037 -0.144 0.000 0.631 125 A CB -0.625 18.323 19.000 -0.086 0.000 0.822 125 A HN 0.502 nan 8.150 nan 0.000 0.447 126 D N -0.346 119.989 120.400 -0.107 0.000 2.149 126 D HA 0.042 4.681 4.640 -0.001 0.000 0.201 126 D C 2.235 178.473 176.300 -0.103 0.000 0.972 126 D CA 1.415 55.362 54.000 -0.088 0.000 0.835 126 D CB -0.494 40.277 40.800 -0.049 0.000 0.966 126 D HN 0.428 nan 8.370 nan 0.000 0.476 127 A N 0.695 123.449 122.820 -0.110 0.000 1.933 127 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 127 A C 2.111 179.572 177.584 -0.206 0.000 1.175 127 A CA 1.350 53.350 52.037 -0.061 0.000 0.628 127 A CB -0.582 18.459 19.000 0.068 0.000 0.814 127 A HN 0.174 nan 8.150 nan 0.000 0.444 128 Q N -0.829 118.622 119.800 -0.581 0.000 2.124 128 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 128 Q C 2.146 178.018 176.000 -0.213 0.000 0.977 128 Q CA 1.410 56.816 55.803 -0.663 0.000 0.850 128 Q CB -0.395 27.961 28.738 -0.637 0.000 0.901 128 Q HN 0.668 nan 8.270 nan 0.000 0.429 129 G N 0.157 108.861 108.800 -0.161 0.000 2.418 129 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 129 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 129 G C 1.417 176.270 174.900 -0.079 0.000 1.158 129 G CA 0.879 45.921 45.100 -0.096 0.000 0.771 129 G HN 0.457 nan 8.290 nan 0.000 0.545 130 A N 0.197 122.969 122.820 -0.081 0.000 1.930 130 A HA 0.070 4.390 4.320 -0.001 0.000 0.217 130 A C 2.301 179.845 177.584 -0.067 0.000 1.175 130 A CA 2.115 54.091 52.037 -0.101 0.000 0.627 130 A CB -0.337 18.612 19.000 -0.085 0.000 0.815 130 A HN 0.383 nan 8.150 nan 0.000 0.443 131 M N -0.199 119.436 119.600 0.057 0.000 2.159 131 M HA -0.064 4.415 4.480 -0.001 0.000 0.263 131 M C 2.220 178.575 176.300 0.091 0.000 1.063 131 M CA 2.046 57.432 55.300 0.144 0.000 1.110 131 M CB -0.590 32.241 32.600 0.386 0.000 1.374 131 M HN 0.352 nan 8.290 nan 0.000 0.411 132 S N -0.165 115.576 115.700 0.067 0.000 2.368 132 S HA -0.166 4.303 4.470 -0.001 0.000 0.225 132 S C 1.979 176.586 174.600 0.011 0.000 1.030 132 S CA 1.565 59.796 58.200 0.053 0.000 0.999 132 S CB -0.206 63.013 63.200 0.032 0.000 0.844 132 S HN 0.592 nan 8.310 nan 0.000 0.459 133 K N 0.643 121.016 120.400 -0.046 0.000 2.097 133 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 133 K C 2.392 178.937 176.600 -0.093 0.000 1.049 133 K CA 1.086 57.322 56.287 -0.084 0.000 0.933 133 K CB -0.379 32.023 32.500 -0.164 0.000 0.717 133 K HN 0.437 nan 8.250 nan 0.000 0.442 134 A N 1.470 124.210 122.820 -0.133 0.000 1.877 134 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 134 A C 2.095 179.732 177.584 0.088 0.000 1.186 134 A CA 1.317 53.306 52.037 -0.080 0.000 0.620 134 A CB -0.626 18.332 19.000 -0.070 0.000 0.822 134 A HN 0.168 nan 8.150 nan 0.000 0.443 135 L N -0.926 120.343 121.223 0.077 0.000 2.156 135 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 135 L C 2.605 179.586 176.870 0.185 0.000 1.095 135 L CA 1.498 56.426 54.840 0.146 0.000 0.770 135 L CB -0.427 41.705 42.059 0.121 0.000 0.914 135 L HN 0.614 nan 8.230 nan 0.000 0.439 136 E N 0.688 120.949 120.200 0.102 0.000 2.106 136 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 136 E C 2.221 178.860 176.600 0.066 0.000 0.984 136 E CA 1.030 57.471 56.400 0.067 0.000 0.806 136 E CB 0.040 29.758 29.700 0.030 0.000 0.750 136 E HN 0.315 nan 8.360 nan 0.000 0.458 137 L N 0.551 121.832 121.223 0.096 0.000 2.046 137 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 137 L C 2.134 179.098 176.870 0.157 0.000 1.077 137 L CA 1.726 56.643 54.840 0.129 0.000 0.747 137 L CB -0.822 41.351 42.059 0.189 0.000 0.896 137 L HN 0.256 nan 8.230 nan 0.000 0.432 138 F N 0.602 120.575 119.950 0.039 0.000 2.095 138 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 138 F C 2.512 178.255 175.800 -0.095 0.000 1.104 138 F CA 1.871 59.826 58.000 -0.074 0.000 1.232 138 F CB -0.343 38.599 39.000 -0.096 0.000 0.987 138 F HN 0.023 nan 8.300 nan 0.000 0.475 139 R N 0.295 120.656 120.500 -0.231 0.000 2.092 139 R HA -0.120 4.219 4.340 -0.001 0.000 0.231 139 R C 2.027 178.147 176.300 -0.301 0.000 1.119 139 R CA 1.692 57.572 56.100 -0.368 0.000 0.970 139 R CB -0.778 29.455 30.300 -0.111 0.000 0.864 139 R HN 0.482 nan 8.270 nan 0.000 0.440 140 N N 0.390 118.996 118.700 -0.157 0.000 2.120 140 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 140 N C 1.060 176.481 175.510 -0.148 0.000 1.024 140 N CA 1.080 54.059 53.050 -0.120 0.000 0.852 140 N CB -0.035 38.423 38.487 -0.049 0.000 1.003 140 N HN 0.129 nan 8.380 nan 0.000 0.424 141 D N 0.494 120.809 120.400 -0.142 0.000 2.144 141 D HA -0.070 4.569 4.640 -0.001 0.000 0.200 141 D C 1.981 178.132 176.300 -0.247 0.000 0.978 141 D CA 0.822 54.757 54.000 -0.108 0.000 0.833 141 D CB -0.039 40.792 40.800 0.052 0.000 0.961 141 D HN 0.215 nan 8.370 nan 0.000 0.470 142 M N 0.325 119.636 119.600 -0.483 0.000 2.132 142 M HA -0.039 4.441 4.480 -0.001 0.000 0.263 142 M C 2.274 178.169 176.300 -0.674 0.000 1.065 142 M CA 0.817 55.720 55.300 -0.661 0.000 1.122 142 M CB -0.852 31.171 32.600 -0.963 0.000 1.365 142 M HN -0.024 nan 8.290 nan 0.000 0.411 143 A N 0.129 122.658 122.820 -0.486 0.000 1.933 143 A HA 0.015 4.334 4.320 -0.001 0.000 0.218 143 A C 2.376 179.907 177.584 -0.087 0.000 1.175 143 A CA 1.943 53.819 52.037 -0.269 0.000 0.628 143 A CB -0.773 18.131 19.000 -0.160 0.000 0.814 143 A HN 0.487 nan 8.150 nan 0.000 0.444 144 A N -0.393 122.369 122.820 -0.096 0.000 1.968 144 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 144 A C 2.053 179.645 177.584 0.013 0.000 1.169 144 A CA 2.096 54.117 52.037 -0.027 0.000 0.638 144 A CB -0.316 18.666 19.000 -0.030 0.000 0.812 144 A HN 0.448 nan 8.150 nan 0.000 0.446 145 K N -1.273 119.120 120.400 -0.011 0.000 2.103 145 K HA -0.088 4.231 4.320 -0.001 0.000 0.204 145 K C 1.696 178.414 176.600 0.196 0.000 1.052 145 K CA 1.195 57.516 56.287 0.056 0.000 0.945 145 K CB -0.491 32.022 32.500 0.022 0.000 0.722 145 K HN 0.410 nan 8.250 nan 0.000 0.443 146 Y N 1.384 121.714 120.300 0.050 0.000 2.128 146 Y HA -0.197 4.352 4.550 -0.001 0.000 0.284 146 Y C 2.211 178.167 175.900 0.095 0.000 1.154 146 Y CA 1.445 59.626 58.100 0.136 0.000 1.149 146 Y CB -0.806 37.768 38.460 0.191 0.000 0.976 146 Y HN 0.158 nan 8.280 nan 0.000 0.505 147 K N 0.621 121.147 120.400 0.210 0.000 2.032 147 K HA -0.260 4.059 4.320 -0.001 0.000 0.209 147 K C 2.124 178.772 176.600 0.081 0.000 1.048 147 K CA 1.940 58.285 56.287 0.098 0.000 0.927 147 K CB -0.241 32.289 32.500 0.051 0.000 0.712 147 K HN 0.398 nan 8.250 nan 0.000 0.441 148 E N 0.454 120.702 120.200 0.081 0.000 2.204 148 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 148 E C 1.823 178.461 176.600 0.064 0.000 0.990 148 E CA 0.790 57.226 56.400 0.060 0.000 0.821 148 E CB 0.004 29.735 29.700 0.052 0.000 0.750 148 E HN 0.389 nan 8.360 nan 0.000 0.477 149 L N -0.501 120.778 121.223 0.094 0.000 2.478 149 L HA 0.126 4.465 4.340 -0.001 0.000 0.223 149 L C 1.432 178.344 176.870 0.070 0.000 1.140 149 L CA 0.551 55.437 54.840 0.078 0.000 0.842 149 L CB 0.105 42.222 42.059 0.097 0.000 0.953 149 L HN 0.443 nan 8.230 nan 0.000 0.452 150 G N 0.167 109.015 108.800 0.080 0.000 2.132 150 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.228 150 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.228 150 G C -0.125 174.834 174.900 0.099 0.000 1.000 150 G CA -0.205 44.933 45.100 0.063 0.000 0.693 150 G HN 0.186 nan 8.290 nan 0.000 0.515 151 F N 1.427 121.336 119.950 -0.067 0.000 2.411 151 F HA 0.652 5.179 4.527 -0.001 0.000 0.352 151 F C 0.334 176.073 175.800 -0.102 0.000 1.123 151 F CA -1.267 56.651 58.000 -0.137 0.000 1.044 151 F CB 1.432 40.258 39.000 -0.290 0.000 1.135 151 F HN 0.104 nan 8.300 nan 0.000 0.461 152 Q N 4.872 124.301 119.800 -0.619 0.000 2.344 152 Q HA 0.309 4.648 4.340 -0.001 0.000 0.253 152 Q C 0.458 175.857 176.000 -1.002 0.000 1.050 152 Q CA -0.263 55.209 55.803 -0.552 0.000 0.912 152 Q CB 0.770 29.304 28.738 -0.340 0.000 1.258 152 Q HN 1.005 nan 8.270 nan 0.000 0.443 153 G N 0.000 108.403 108.800 -0.662 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 44.811 45.100 -0.481 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925