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 1myj_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTTLT 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 -0.002 0.000 0.244 1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 L N 1.170 122.355 121.223 -0.065 0.000 2.375 2 L HA 0.717 5.055 4.340 -0.002 0.000 0.268 2 L C 1.437 178.250 176.870 -0.094 0.000 1.058 2 L CA -0.491 54.175 54.840 -0.290 0.000 0.803 2 L CB 1.605 43.079 42.059 -0.975 0.000 1.212 2 L HN 0.835 nan 8.230 nan 0.000 0.451 3 S N -0.587 115.050 115.700 -0.106 0.000 2.608 3 S HA 0.098 4.566 4.470 -0.002 0.000 0.261 3 S C 0.655 175.318 174.600 0.106 0.000 1.314 3 S CA -0.383 57.825 58.200 0.013 0.000 0.992 3 S CB 0.508 63.699 63.200 -0.015 0.000 0.935 3 S HN 0.602 nan 8.310 nan 0.000 0.564 4 D N 1.680 122.172 120.400 0.153 0.000 2.149 4 D HA 0.002 4.641 4.640 -0.002 0.000 0.198 4 D C 2.080 178.478 176.300 0.164 0.000 0.990 4 D CA 1.749 55.871 54.000 0.205 0.000 0.839 4 D CB -0.995 39.878 40.800 0.120 0.000 0.948 4 D HN 0.772 nan 8.370 nan 0.000 0.460 5 G N 0.390 109.238 108.800 0.081 0.000 2.408 5 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.217 5 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.217 5 G C 1.573 176.485 174.900 0.020 0.000 1.150 5 G CA 0.513 45.642 45.100 0.048 0.000 0.776 5 G HN 0.284 nan 8.290 nan 0.000 0.542 6 E N -0.457 119.717 120.200 -0.045 0.000 2.072 6 E HA -0.086 4.263 4.350 -0.002 0.000 0.190 6 E C 2.158 178.662 176.600 -0.160 0.000 0.982 6 E CA 0.602 56.909 56.400 -0.155 0.000 0.803 6 E CB -0.190 29.331 29.700 -0.298 0.000 0.755 6 E HN 0.687 nan 8.360 nan 0.000 0.453 7 W N 1.079 122.384 121.300 0.007 0.000 2.363 7 W HA -0.204 4.454 4.660 -0.003 0.000 0.296 7 W C 2.570 179.097 176.519 0.012 0.000 1.212 7 W CA 0.495 57.840 57.345 0.001 0.000 1.260 7 W CB -0.006 29.448 29.460 -0.010 0.000 1.131 7 W HN 0.124 nan 8.180 nan 0.000 0.530 8 Q N 0.539 120.489 119.800 0.249 0.000 2.084 8 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 8 Q C 2.027 178.102 176.000 0.126 0.000 0.978 8 Q CA 1.745 57.645 55.803 0.161 0.000 0.844 8 Q CB -0.779 28.026 28.738 0.112 0.000 0.898 8 Q HN 0.350 nan 8.270 nan 0.000 0.426 9 L N -1.123 120.155 121.223 0.091 0.000 2.046 9 L HA -0.174 4.164 4.340 -0.002 0.000 0.208 9 L C 2.269 179.214 176.870 0.124 0.000 1.077 9 L CA 0.865 55.752 54.840 0.078 0.000 0.747 9 L CB -0.600 41.479 42.059 0.034 0.000 0.896 9 L HN 0.079 nan 8.230 nan 0.000 0.432 10 V N 0.161 120.153 119.914 0.130 0.000 2.287 10 V HA -0.314 3.804 4.120 -0.002 0.000 0.248 10 V C 2.392 178.629 176.094 0.240 0.000 1.053 10 V CA 1.794 64.206 62.300 0.186 0.000 1.027 10 V CB -0.384 31.553 31.823 0.190 0.000 0.646 10 V HN 0.355 nan 8.190 nan 0.000 0.447 11 L N -0.129 121.232 121.223 0.229 0.000 2.141 11 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 11 L C 2.506 179.491 176.870 0.192 0.000 1.094 11 L CA 1.427 56.392 54.840 0.208 0.000 0.763 11 L CB -0.702 41.450 42.059 0.156 0.000 0.908 11 L HN 0.457 nan 8.230 nan 0.000 0.437 12 N N 0.227 119.017 118.700 0.149 0.000 2.106 12 N HA -0.142 4.596 4.740 -0.002 0.000 0.188 12 N C 1.814 177.371 175.510 0.077 0.000 1.029 12 N CA 1.331 54.440 53.050 0.098 0.000 0.848 12 N CB 0.163 38.707 38.487 0.094 0.000 1.007 12 N HN 0.068 nan 8.380 nan 0.000 0.423 13 V N 0.723 120.707 119.914 0.117 0.000 2.343 13 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 13 V C 2.154 178.260 176.094 0.019 0.000 1.051 13 V CA 1.276 63.620 62.300 0.072 0.000 1.036 13 V CB -0.669 31.266 31.823 0.186 0.000 0.654 13 V HN 0.511 nan 8.190 nan 0.000 0.451 14 W N 1.242 122.499 121.300 -0.070 0.000 2.350 14 W HA -0.154 4.505 4.660 -0.002 0.000 0.289 14 W C 2.174 178.613 176.519 -0.133 0.000 1.215 14 W CA 1.514 58.798 57.345 -0.103 0.000 1.236 14 W CB -0.393 29.038 29.460 -0.049 0.000 1.130 14 W HN 0.390 nan 8.180 nan 0.000 0.541 15 G N 1.023 109.813 108.800 -0.018 0.000 2.469 15 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.220 15 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.220 15 G C 1.612 176.359 174.900 -0.255 0.000 1.136 15 G CA 0.909 45.949 45.100 -0.101 0.000 0.759 15 G HN 0.056 nan 8.290 nan 0.000 0.562 16 K N 0.149 120.340 120.400 -0.348 0.000 2.057 16 K HA 0.019 4.338 4.320 -0.002 0.000 0.207 16 K C 2.647 178.871 176.600 -0.626 0.000 1.049 16 K CA 0.705 56.705 56.287 -0.479 0.000 0.931 16 K CB -0.741 31.308 32.500 -0.752 0.000 0.714 16 K HN 0.300 nan 8.250 nan 0.000 0.440 17 V N 1.526 120.905 119.914 -0.891 0.000 2.548 17 V HA -0.142 3.976 4.120 -0.002 0.000 0.249 17 V C 1.875 177.470 176.094 -0.832 0.000 1.055 17 V CA 1.366 62.893 62.300 -1.289 0.000 1.065 17 V CB -0.388 30.422 31.823 -1.688 0.000 0.681 17 V HN 0.348 nan 8.190 nan 0.000 0.462 18 E N 0.568 120.371 120.200 -0.663 0.000 2.338 18 E HA -0.089 4.260 4.350 -0.002 0.000 0.197 18 E C 2.116 178.599 176.600 -0.194 0.000 1.007 18 E CA 0.968 57.166 56.400 -0.336 0.000 0.849 18 E CB -0.165 29.420 29.700 -0.192 0.000 0.774 18 E HN 0.608 nan 8.360 nan 0.000 0.506 19 A N 1.244 123.951 122.820 -0.188 0.000 2.167 19 A HA -0.074 4.245 4.320 -0.002 0.000 0.214 19 A C 0.705 178.259 177.584 -0.049 0.000 1.151 19 A CA 0.687 52.669 52.037 -0.092 0.000 0.735 19 A CB 0.351 19.308 19.000 -0.072 0.000 0.802 19 A HN 0.093 nan 8.150 nan 0.000 0.467 20 D N -1.443 118.925 120.400 -0.054 0.000 3.036 20 D HA 0.221 4.860 4.640 -0.002 0.000 0.244 20 D C 0.571 176.911 176.300 0.066 0.000 1.337 20 D CA -0.201 53.830 54.000 0.050 0.000 0.829 20 D CB 0.079 40.958 40.800 0.130 0.000 1.478 20 D HN -0.143 nan 8.370 nan 0.000 0.570 21 V N 1.387 121.274 119.914 -0.044 0.000 2.307 21 V HA -0.116 4.002 4.120 -0.002 0.000 0.245 21 V C 2.604 178.693 176.094 -0.008 0.000 1.045 21 V CA 2.191 64.447 62.300 -0.073 0.000 1.024 21 V CB -0.660 31.122 31.823 -0.068 0.000 0.651 21 V HN 0.550 nan 8.190 nan 0.000 0.449 22 A N 0.484 123.301 122.820 -0.006 0.000 1.930 22 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 22 A C 2.391 179.959 177.584 -0.027 0.000 1.175 22 A CA 1.859 53.887 52.037 -0.014 0.000 0.627 22 A CB -1.146 17.846 19.000 -0.014 0.000 0.815 22 A HN 0.526 nan 8.150 nan 0.000 0.443 23 G N -1.164 107.620 108.800 -0.027 0.000 2.404 23 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.215 23 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.215 23 G C 1.385 176.202 174.900 -0.139 0.000 1.174 23 G CA 1.253 46.300 45.100 -0.088 0.000 0.780 23 G HN 0.675 nan 8.290 nan 0.000 0.537 24 H N 0.112 119.110 119.070 -0.121 0.000 2.389 24 H HA 0.059 4.613 4.556 -0.002 0.000 0.299 24 H C 2.793 178.043 175.328 -0.129 0.000 1.081 24 H CA 1.251 57.216 56.048 -0.138 0.000 1.345 24 H CB -0.236 29.415 29.762 -0.184 0.000 1.393 24 H HN 0.360 nan 8.280 nan 0.000 0.520 25 G N -0.074 108.729 108.800 0.004 0.000 2.402 25 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.216 25 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.216 25 G C 1.572 176.416 174.900 -0.094 0.000 1.162 25 G CA 0.711 45.787 45.100 -0.040 0.000 0.777 25 G HN 0.417 nan 8.290 nan 0.000 0.539 26 Q N -0.287 119.452 119.800 -0.102 0.000 2.002 26 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 26 Q C 2.474 178.376 176.000 -0.164 0.000 0.988 26 Q CA 1.841 57.561 55.803 -0.139 0.000 0.843 26 Q CB -0.203 28.465 28.738 -0.117 0.000 0.908 26 Q HN 0.371 nan 8.270 nan 0.000 0.420 27 E N -0.233 119.877 120.200 -0.150 0.000 2.118 27 E HA -0.139 4.209 4.350 -0.002 0.000 0.195 27 E C 1.911 178.420 176.600 -0.150 0.000 0.992 27 E CA 1.175 57.483 56.400 -0.153 0.000 0.804 27 E CB -0.296 29.299 29.700 -0.175 0.000 0.741 27 E HN 0.278 nan 8.360 nan 0.000 0.458 28 V N 0.541 120.376 119.914 -0.132 0.000 2.332 28 V HA -0.254 3.864 4.120 -0.002 0.000 0.248 28 V C 2.437 178.396 176.094 -0.224 0.000 1.055 28 V CA 1.702 63.928 62.300 -0.122 0.000 1.038 28 V CB -0.448 31.336 31.823 -0.064 0.000 0.651 28 V HN 0.287 nan 8.190 nan 0.000 0.450 29 L N -1.010 120.014 121.223 -0.330 0.000 2.156 29 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 29 L C 2.305 178.741 176.870 -0.725 0.000 1.095 29 L CA 1.233 55.667 54.840 -0.677 0.000 0.770 29 L CB -0.391 41.270 42.059 -0.662 0.000 0.914 29 L HN 0.283 nan 8.230 nan 0.000 0.439 30 I N -0.688 119.665 120.570 -0.362 0.000 2.202 30 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 30 I C 2.754 178.788 176.117 -0.138 0.000 1.091 30 I CA 0.862 62.053 61.300 -0.181 0.000 1.368 30 I CB -0.309 37.620 38.000 -0.119 0.000 1.058 30 I HN 0.239 nan 8.210 nan 0.000 0.410 31 R N 0.510 120.921 120.500 -0.148 0.000 2.083 31 R HA -0.185 4.154 4.340 -0.002 0.000 0.237 31 R C 2.234 178.490 176.300 -0.072 0.000 1.137 31 R CA 1.393 57.438 56.100 -0.092 0.000 0.951 31 R CB -1.241 29.015 30.300 -0.073 0.000 0.851 31 R HN 0.313 nan 8.270 nan 0.000 0.434 32 L N 0.118 121.264 121.223 -0.129 0.000 2.017 32 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 32 L C 2.005 178.937 176.870 0.102 0.000 1.073 32 L CA 1.767 56.595 54.840 -0.020 0.000 0.745 32 L CB -0.538 41.436 42.059 -0.142 0.000 0.894 32 L HN -0.056 nan 8.230 nan 0.000 0.432 33 F N 0.097 120.047 119.950 -0.000 0.000 2.325 33 F HA -0.048 4.478 4.527 -0.002 0.000 0.299 33 F C 2.236 178.007 175.800 -0.048 0.000 1.090 33 F CA 0.720 58.710 58.000 -0.017 0.000 1.392 33 F CB -0.905 38.066 39.000 -0.049 0.000 1.053 33 F HN 0.139 nan 8.300 nan 0.000 0.521 34 K N -0.301 120.167 120.400 0.113 0.000 2.186 34 K HA 0.124 4.443 4.320 -0.002 0.000 0.202 34 K C 2.368 178.917 176.600 -0.085 0.000 1.052 34 K CA 1.054 57.348 56.287 0.011 0.000 0.965 34 K CB -1.159 31.330 32.500 -0.018 0.000 0.746 34 K HN 0.296 nan 8.250 nan 0.000 0.457 35 G N 0.857 109.566 108.800 -0.151 0.000 2.430 35 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.216 35 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.216 35 G C 0.435 174.839 174.900 -0.825 0.000 1.146 35 G CA 0.264 45.092 45.100 -0.454 0.000 0.793 35 G HN 0.321 nan 8.290 nan 0.000 0.537 36 H N -0.485 118.495 119.070 -0.151 0.000 2.596 36 H HA 0.192 4.747 4.556 -0.002 0.000 0.240 36 H C -2.149 173.154 175.328 -0.041 0.000 1.406 36 H CA -1.260 54.667 56.048 -0.201 0.000 1.504 36 H CB 1.906 31.393 29.762 -0.458 0.000 1.688 36 H HN 0.062 nan 8.280 nan 0.000 0.546 37 P HA -0.240 nan 4.420 nan 0.000 0.217 37 P C 1.832 179.171 177.300 0.065 0.000 1.148 37 P CA 1.470 64.602 63.100 0.054 0.000 0.828 37 P CB 0.361 32.071 31.700 0.017 0.000 0.783 38 E N -0.351 119.902 120.200 0.089 0.000 2.160 38 E HA -0.221 4.127 4.350 -0.002 0.000 0.195 38 E C 1.563 178.227 176.600 0.106 0.000 0.991 38 E CA 2.170 58.642 56.400 0.120 0.000 0.810 38 E CB -1.533 28.281 29.700 0.190 0.000 0.742 38 E HN 0.307 nan 8.360 nan 0.000 0.466 39 T N -0.112 114.464 114.554 0.037 0.000 2.867 39 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 39 T C 1.977 176.866 174.700 0.315 0.000 1.057 39 T CA 0.948 63.092 62.100 0.072 0.000 1.136 39 T CB -0.351 68.576 68.868 0.097 0.000 0.874 39 T HN 0.117 nan 8.240 nan 0.000 0.466 40 L N 2.093 123.391 121.223 0.125 0.000 2.081 40 L HA -0.019 4.320 4.340 -0.002 0.000 0.212 40 L C 2.499 179.377 176.870 0.012 0.000 1.080 40 L CA 2.000 56.697 54.840 -0.237 0.000 0.754 40 L CB -1.274 40.584 42.059 -0.335 0.000 0.893 40 L HN 0.514 nan 8.230 nan 0.000 0.433 41 E N -0.621 119.610 120.200 0.050 0.000 2.160 41 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 41 E C 1.657 178.287 176.600 0.050 0.000 0.991 41 E CA 1.073 57.496 56.400 0.038 0.000 0.810 41 E CB 0.048 29.791 29.700 0.070 0.000 0.742 41 E HN 0.481 nan 8.360 nan 0.000 0.466 42 K N -0.086 120.374 120.400 0.101 0.000 2.504 42 K HA -0.045 4.274 4.320 -0.002 0.000 0.195 42 K C -0.248 176.165 176.600 -0.311 0.000 1.036 42 K CA 0.386 56.633 56.287 -0.066 0.000 0.984 42 K CB 0.033 32.494 32.500 -0.064 0.000 0.788 42 K HN 0.104 nan 8.250 nan 0.000 0.488 43 F N 1.405 121.303 119.950 -0.086 0.000 2.332 43 F HA 0.147 4.673 4.527 -0.002 0.000 0.368 43 F C 1.018 176.634 175.800 -0.307 0.000 1.110 43 F CA -0.755 57.100 58.000 -0.241 0.000 1.087 43 F CB 1.259 40.126 39.000 -0.222 0.000 1.235 43 F HN -0.152 nan 8.300 nan 0.000 0.470 44 D N 2.050 122.349 120.400 -0.169 0.000 2.219 44 D HA -0.112 4.526 4.640 -0.002 0.000 0.205 44 D C 1.631 177.818 176.300 -0.187 0.000 0.970 44 D CA 1.182 55.091 54.000 -0.153 0.000 0.851 44 D CB 0.188 40.923 40.800 -0.109 0.000 0.943 44 D HN 0.540 nan 8.370 nan 0.000 0.488 45 K N -0.254 119.926 120.400 -0.367 0.000 2.432 45 K HA -0.005 4.314 4.320 -0.002 0.000 0.196 45 K C 0.786 177.290 176.600 -0.161 0.000 1.038 45 K CA 0.541 56.630 56.287 -0.331 0.000 0.986 45 K CB 0.192 32.402 32.500 -0.483 0.000 0.782 45 K HN 0.179 nan 8.250 nan 0.000 0.485 46 F N 0.509 120.451 119.950 -0.013 0.000 2.784 46 F HA 0.279 4.805 4.527 -0.002 0.000 0.323 46 F C 1.490 177.175 175.800 -0.192 0.000 1.085 46 F CA -1.102 56.830 58.000 -0.113 0.000 1.196 46 F CB -0.261 38.589 39.000 -0.251 0.000 1.053 46 F HN -0.250 nan 8.300 nan 0.000 0.578 47 K N 0.465 120.794 120.400 -0.118 0.000 2.091 47 K HA -0.295 4.024 4.320 -0.002 0.000 0.225 47 K C 1.571 177.996 176.600 -0.292 0.000 1.028 47 K CA 2.455 58.570 56.287 -0.287 0.000 0.965 47 K CB -0.546 31.626 32.500 -0.546 0.000 0.786 47 K HN 0.356 nan 8.250 nan 0.000 0.459 48 H N -0.232 118.843 119.070 0.009 0.000 2.559 48 H HA 0.004 4.558 4.556 -0.002 0.000 0.273 48 H C 0.077 175.409 175.328 0.007 0.000 1.000 48 H CA 0.308 56.360 56.048 0.008 0.000 1.195 48 H CB -0.138 29.633 29.762 0.015 0.000 1.368 48 H HN 0.002 nan 8.280 nan 0.000 0.592 49 L N 1.892 123.161 121.223 0.077 0.000 2.499 49 L HA -0.041 4.298 4.340 -0.002 0.000 0.273 49 L C 1.384 178.265 176.870 0.018 0.000 1.195 49 L CA 0.505 55.371 54.840 0.044 0.000 0.882 49 L CB 0.669 42.734 42.059 0.009 0.000 1.133 49 L HN 0.033 nan 8.230 nan 0.000 0.483 50 K N 0.976 121.391 120.400 0.026 0.000 2.355 50 K HA 0.192 4.510 4.320 -0.002 0.000 0.198 50 K C 0.336 176.940 176.600 0.006 0.000 1.039 50 K CA 0.187 56.484 56.287 0.017 0.000 1.075 50 K CB 0.752 33.267 32.500 0.026 0.000 0.870 50 K HN 0.708 nan 8.250 nan 0.000 0.540 51 S N -0.803 114.899 115.700 0.004 0.000 2.656 51 S HA 0.202 4.671 4.470 -0.002 0.000 0.273 51 S C 0.656 175.255 174.600 -0.002 0.000 1.168 51 S CA -0.761 57.439 58.200 -0.000 0.000 0.817 51 S CB 2.171 65.370 63.200 -0.002 0.000 1.146 51 S HN 0.088 nan 8.310 nan 0.000 0.475 52 E N 0.300 120.496 120.200 -0.006 0.000 2.107 52 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 52 E C 0.787 177.375 176.600 -0.020 0.000 0.982 52 E CA 1.582 57.975 56.400 -0.013 0.000 0.809 52 E CB -0.205 29.483 29.700 -0.020 0.000 0.756 52 E HN 0.679 nan 8.360 nan 0.000 0.459 53 D N 0.524 120.914 120.400 -0.017 0.000 2.178 53 D HA -0.141 4.498 4.640 -0.002 0.000 0.202 53 D C 1.608 177.899 176.300 -0.015 0.000 0.974 53 D CA 0.916 54.905 54.000 -0.018 0.000 0.841 53 D CB 0.002 40.792 40.800 -0.015 0.000 0.953 53 D HN 0.397 nan 8.370 nan 0.000 0.478 54 E N 0.507 120.702 120.200 -0.009 0.000 2.072 54 E HA -0.084 4.264 4.350 -0.002 0.000 0.191 54 E C 2.268 178.859 176.600 -0.016 0.000 0.985 54 E CA 0.613 57.011 56.400 -0.003 0.000 0.801 54 E CB -0.050 29.656 29.700 0.010 0.000 0.750 54 E HN 0.237 nan 8.360 nan 0.000 0.452 55 M N 0.745 120.330 119.600 -0.024 0.000 2.117 55 M HA -0.182 4.296 4.480 -0.002 0.000 0.262 55 M C 2.218 178.477 176.300 -0.069 0.000 1.065 55 M CA 1.448 56.716 55.300 -0.052 0.000 1.114 55 M CB -0.160 32.433 32.600 -0.012 0.000 1.361 55 M HN -0.045 nan 8.290 nan 0.000 0.408 56 K N 0.053 120.421 120.400 -0.053 0.000 2.097 56 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 56 K C 1.974 178.544 176.600 -0.049 0.000 1.050 56 K CA 1.382 57.634 56.287 -0.059 0.000 0.938 56 K CB -0.143 32.327 32.500 -0.051 0.000 0.718 56 K HN 0.301 nan 8.250 nan 0.000 0.442 57 A N 0.930 123.730 122.820 -0.035 0.000 2.066 57 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 57 A C 1.230 178.803 177.584 -0.019 0.000 1.157 57 A CA 0.351 52.374 52.037 -0.023 0.000 0.670 57 A CB -0.080 18.912 19.000 -0.012 0.000 0.804 57 A HN 0.172 nan 8.150 nan 0.000 0.453 58 S N 0.230 115.913 115.700 -0.028 0.000 2.571 58 S HA 0.012 4.480 4.470 -0.002 0.000 0.297 58 S C 1.059 175.650 174.600 -0.015 0.000 1.234 58 S CA 0.225 58.415 58.200 -0.017 0.000 1.120 58 S CB 0.279 63.440 63.200 -0.065 0.000 0.923 58 S HN 0.591 nan 8.310 nan 0.000 0.504 59 E N 3.283 123.497 120.200 0.023 0.000 2.072 59 E HA -0.141 4.208 4.350 -0.002 0.000 0.190 59 E C 0.692 177.333 176.600 0.068 0.000 0.982 59 E CA 1.171 57.592 56.400 0.034 0.000 0.803 59 E CB 0.008 29.735 29.700 0.044 0.000 0.755 59 E HN 0.720 nan 8.360 nan 0.000 0.453 60 D N 0.657 121.135 120.400 0.130 0.000 2.224 60 D HA -0.117 4.522 4.640 -0.002 0.000 0.205 60 D C 1.962 178.397 176.300 0.225 0.000 0.965 60 D CA 0.317 54.458 54.000 0.235 0.000 0.852 60 D CB -0.070 40.932 40.800 0.336 0.000 0.947 60 D HN 0.221 nan 8.370 nan 0.000 0.494 61 L N 0.656 121.844 121.223 -0.058 0.000 2.017 61 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 61 L C 2.228 179.003 176.870 -0.159 0.000 1.073 61 L CA 1.508 56.059 54.840 -0.481 0.000 0.745 61 L CB -0.058 41.620 42.059 -0.634 0.000 0.894 61 L HN -0.138 nan 8.230 nan 0.000 0.432 62 K N 0.007 120.357 120.400 -0.084 0.000 2.057 62 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 62 K C 2.045 178.652 176.600 0.010 0.000 1.049 62 K CA 1.641 57.900 56.287 -0.046 0.000 0.931 62 K CB -0.015 32.462 32.500 -0.037 0.000 0.714 62 K HN 0.235 nan 8.250 nan 0.000 0.440 63 K N -1.126 119.314 120.400 0.067 0.000 2.057 63 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 63 K C 2.219 178.896 176.600 0.129 0.000 1.050 63 K CA 1.661 58.005 56.287 0.096 0.000 0.935 63 K CB -0.284 32.295 32.500 0.132 0.000 0.715 63 K HN 0.303 nan 8.250 nan 0.000 0.439 64 H N 0.109 119.257 119.070 0.131 0.000 2.428 64 H HA -0.006 4.549 4.556 -0.002 0.000 0.296 64 H C 1.972 177.362 175.328 0.104 0.000 1.062 64 H CA 1.639 57.797 56.048 0.183 0.000 1.350 64 H CB -0.257 29.731 29.762 0.376 0.000 1.403 64 H HN 0.248 nan 8.280 nan 0.000 0.533 65 G N -0.204 108.593 108.800 -0.005 0.000 2.418 65 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.217 65 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.217 65 G C 1.745 176.608 174.900 -0.061 0.000 1.158 65 G CA 0.829 45.890 45.100 -0.066 0.000 0.771 65 G HN 0.475 nan 8.290 nan 0.000 0.545 66 N N 0.081 118.760 118.700 -0.035 0.000 2.069 66 N HA -0.119 4.620 4.740 -0.002 0.000 0.191 66 N C 2.241 177.735 175.510 -0.027 0.000 1.031 66 N CA 2.148 55.187 53.050 -0.019 0.000 0.852 66 N CB -0.371 38.117 38.487 0.002 0.000 1.018 66 N HN 0.202 nan 8.380 nan 0.000 0.423 67 T N -1.040 113.476 114.554 -0.064 0.000 2.746 67 T HA -0.100 4.248 4.350 -0.002 0.000 0.267 67 T C 1.733 176.375 174.700 -0.097 0.000 1.039 67 T CA 1.768 63.823 62.100 -0.074 0.000 1.142 67 T CB -0.662 68.138 68.868 -0.113 0.000 0.866 67 T HN 0.340 nan 8.240 nan 0.000 0.444 68 T N 2.233 116.680 114.554 -0.179 0.000 2.708 68 T HA 0.077 4.426 4.350 -0.002 0.000 0.266 68 T C 1.907 176.597 174.700 -0.016 0.000 1.037 68 T CA 0.874 62.917 62.100 -0.095 0.000 1.146 68 T CB -0.322 68.493 68.868 -0.087 0.000 0.865 68 T HN 0.240 nan 8.240 nan 0.000 0.435 69 L N 0.541 121.778 121.223 0.023 0.000 2.341 69 L HA -0.008 4.331 4.340 -0.002 0.000 0.214 69 L C 2.776 179.756 176.870 0.184 0.000 1.115 69 L CA 0.865 55.790 54.840 0.143 0.000 0.820 69 L CB -0.802 41.340 42.059 0.138 0.000 0.944 69 L HN 0.298 nan 8.230 nan 0.000 0.452 70 T N 0.255 114.863 114.554 0.089 0.000 2.777 70 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 70 T C 2.053 176.786 174.700 0.055 0.000 1.040 70 T CA 1.371 63.528 62.100 0.095 0.000 1.141 70 T CB -0.059 68.839 68.868 0.051 0.000 0.868 70 T HN 0.431 nan 8.240 nan 0.000 0.444 71 A N 1.175 124.004 122.820 0.016 0.000 1.902 71 A HA -0.007 4.311 4.320 -0.002 0.000 0.217 71 A C 2.218 179.744 177.584 -0.096 0.000 1.181 71 A CA 1.238 53.264 52.037 -0.018 0.000 0.623 71 A CB -0.773 18.228 19.000 0.001 0.000 0.818 71 A HN 0.414 nan 8.150 nan 0.000 0.443 72 L N 0.107 121.244 121.223 -0.143 0.000 2.093 72 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 72 L C 2.375 178.965 176.870 -0.468 0.000 1.085 72 L CA 2.168 56.801 54.840 -0.345 0.000 0.755 72 L CB -0.998 40.863 42.059 -0.331 0.000 0.904 72 L HN 0.299 nan 8.230 nan 0.000 0.435 73 G N -1.022 107.564 108.800 -0.357 0.000 2.440 73 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 73 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 73 G C 1.513 176.214 174.900 -0.332 0.000 1.154 73 G CA 0.596 45.391 45.100 -0.509 0.000 0.767 73 G HN 0.581 nan 8.290 nan 0.000 0.552 74 G N 0.827 109.526 108.800 -0.168 0.000 2.418 74 G HA2 -0.131 3.827 3.960 -0.002 0.000 0.217 74 G HA3 -0.131 3.827 3.960 -0.002 0.000 0.217 74 G C 1.776 176.581 174.900 -0.159 0.000 1.158 74 G CA 0.752 45.784 45.100 -0.114 0.000 0.771 74 G HN 0.440 nan 8.290 nan 0.000 0.545 75 I N 0.227 120.678 120.570 -0.198 0.000 2.202 75 I HA -0.067 4.102 4.170 -0.002 0.000 0.242 75 I C 2.690 178.679 176.117 -0.213 0.000 1.091 75 I CA 0.570 61.762 61.300 -0.180 0.000 1.368 75 I CB -0.139 37.734 38.000 -0.211 0.000 1.058 75 I HN 0.112 nan 8.210 nan 0.000 0.410 76 L N 0.396 121.422 121.223 -0.329 0.000 2.083 76 L HA -0.218 4.120 4.340 -0.002 0.000 0.209 76 L C 2.425 179.090 176.870 -0.341 0.000 1.083 76 L CA 1.462 56.122 54.840 -0.300 0.000 0.752 76 L CB -0.495 41.225 42.059 -0.566 0.000 0.899 76 L HN 0.182 nan 8.230 nan 0.000 0.433 77 K N -0.186 120.022 120.400 -0.319 0.000 2.209 77 K HA -0.144 4.175 4.320 -0.002 0.000 0.204 77 K C 1.711 178.130 176.600 -0.303 0.000 1.048 77 K CA 0.863 57.003 56.287 -0.246 0.000 0.940 77 K CB 0.113 32.521 32.500 -0.153 0.000 0.729 77 K HN 0.016 nan 8.250 nan 0.000 0.451 78 K N 0.891 121.083 120.400 -0.347 0.000 2.525 78 K HA 0.026 4.345 4.320 -0.002 0.000 0.192 78 K C -0.197 175.827 176.600 -0.960 0.000 1.029 78 K CA 0.349 56.369 56.287 -0.444 0.000 1.029 78 K CB 0.055 32.392 32.500 -0.272 0.000 0.814 78 K HN 0.101 nan 8.250 nan 0.000 0.503 79 K N 0.207 119.981 120.400 -1.045 0.000 3.177 79 K HA -0.290 4.029 4.320 -0.002 0.000 0.266 79 K C 0.800 176.532 176.600 -1.447 0.000 0.937 79 K CA 0.365 55.491 56.287 -1.935 0.000 0.702 79 K CB -1.840 29.620 32.500 -1.732 0.000 1.365 79 K HN 0.504 nan 8.250 nan 0.000 0.466 80 G N 0.493 108.786 108.800 -0.845 0.000 2.475 80 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.209 80 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.209 80 G C -0.075 174.391 174.900 -0.723 0.000 1.127 80 G CA 0.140 44.792 45.100 -0.747 0.000 0.681 80 G HN 0.699 nan 8.290 nan 0.000 0.517 81 H N 0.283 119.155 119.070 -0.330 0.000 2.680 81 H HA 0.662 5.217 4.556 -0.002 0.000 0.224 81 H C 0.963 176.239 175.328 -0.087 0.000 1.866 81 H CA 0.159 56.098 56.048 -0.182 0.000 1.302 81 H CB -1.013 28.670 29.762 -0.132 0.000 1.709 81 H HN 0.801 nan 8.280 nan 0.000 0.537 82 H N -0.159 118.858 119.070 -0.088 0.000 2.893 82 H HA 0.155 4.710 4.556 -0.002 0.000 0.270 82 H C 0.362 175.687 175.328 -0.004 0.000 1.095 82 H CA -0.106 55.900 56.048 -0.069 0.000 1.186 82 H CB 0.442 30.148 29.762 -0.093 0.000 1.562 82 H HN 0.443 nan 8.280 nan 0.000 0.536 83 E N 2.406 122.777 120.200 0.284 0.000 2.108 83 E HA -0.246 4.103 4.350 -0.002 0.000 0.203 83 E C 2.311 178.976 176.600 0.108 0.000 1.022 83 E CA 1.953 58.463 56.400 0.184 0.000 0.823 83 E CB -0.193 29.572 29.700 0.110 0.000 0.744 83 E HN 0.597 nan 8.360 nan 0.000 0.456 84 A N 0.527 123.399 122.820 0.086 0.000 2.067 84 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 84 A C 1.687 179.300 177.584 0.049 0.000 1.156 84 A CA 1.062 53.134 52.037 0.058 0.000 0.683 84 A CB -0.139 18.890 19.000 0.048 0.000 0.808 84 A HN 0.074 nan 8.150 nan 0.000 0.455 85 E N -0.258 119.973 120.200 0.052 0.000 2.122 85 E HA 0.004 4.352 4.350 -0.002 0.000 0.190 85 E C 1.637 178.256 176.600 0.032 0.000 0.977 85 E CA 0.509 56.929 56.400 0.033 0.000 0.820 85 E CB -0.366 29.342 29.700 0.013 0.000 0.770 85 E HN 0.437 nan 8.360 nan 0.000 0.462 86 L N 0.696 121.934 121.223 0.024 0.000 2.056 86 L HA -0.095 4.243 4.340 -0.002 0.000 0.207 86 L C 2.088 178.980 176.870 0.036 0.000 1.078 86 L CA 1.596 56.444 54.840 0.013 0.000 0.749 86 L CB -1.142 40.890 42.059 -0.045 0.000 0.901 86 L HN 0.109 nan 8.230 nan 0.000 0.433 87 T N 0.562 115.140 114.554 0.040 0.000 2.592 87 T HA -0.195 4.154 4.350 -0.002 0.000 0.267 87 T C -0.360 174.363 174.700 0.038 0.000 1.060 87 T CA 2.254 64.377 62.100 0.038 0.000 1.167 87 T CB -1.479 67.409 68.868 0.034 0.000 0.863 87 T HN 0.283 nan 8.240 nan 0.000 0.431 88 P HA -0.020 nan 4.420 nan 0.000 0.218 88 P C 1.712 179.063 177.300 0.085 0.000 1.148 88 P CA 0.868 63.998 63.100 0.049 0.000 0.822 88 P CB -0.230 31.501 31.700 0.052 0.000 0.784 89 L N -1.016 120.271 121.223 0.106 0.000 2.072 89 L HA -0.053 4.285 4.340 -0.002 0.000 0.205 89 L C 2.369 179.358 176.870 0.198 0.000 1.079 89 L CA 1.635 56.582 54.840 0.179 0.000 0.752 89 L CB -0.962 41.168 42.059 0.118 0.000 0.906 89 L HN -0.049 nan 8.230 nan 0.000 0.436 90 A N -0.751 122.140 122.820 0.118 0.000 1.883 90 A HA -0.294 4.024 4.320 -0.002 0.000 0.217 90 A C 2.149 179.702 177.584 -0.051 0.000 1.186 90 A CA 1.732 53.851 52.037 0.137 0.000 0.624 90 A CB -0.696 18.372 19.000 0.113 0.000 0.822 90 A HN 0.506 nan 8.150 nan 0.000 0.444 91 Q N -0.020 119.740 119.800 -0.067 0.000 2.045 91 Q HA -0.230 4.109 4.340 -0.002 0.000 0.206 91 Q C 2.462 178.345 176.000 -0.195 0.000 0.991 91 Q CA 2.663 58.382 55.803 -0.140 0.000 0.851 91 Q CB -0.207 28.495 28.738 -0.060 0.000 0.911 91 Q HN 0.810 nan 8.270 nan 0.000 0.418 92 S N -1.470 114.167 115.700 -0.104 0.000 2.425 92 S HA -0.099 4.370 4.470 -0.002 0.000 0.225 92 S C 1.455 175.797 174.600 -0.430 0.000 1.024 92 S CA 0.934 58.971 58.200 -0.271 0.000 0.951 92 S CB -0.290 62.836 63.200 -0.122 0.000 0.796 92 S HN 0.454 nan 8.310 nan 0.000 0.498 93 H N 1.434 120.431 119.070 -0.122 0.000 2.448 93 H HA 0.486 5.041 4.556 -0.002 0.000 0.292 93 H C 2.395 177.543 175.328 -0.300 0.000 1.035 93 H CA 0.996 57.044 56.048 -0.001 0.000 1.349 93 H CB -0.382 29.504 29.762 0.207 0.000 1.425 93 H HN 0.560 nan 8.280 nan 0.000 0.539 94 A N -0.223 122.240 122.820 -0.596 0.000 1.840 94 A HA -0.118 4.201 4.320 -0.002 0.000 0.214 94 A C 2.342 179.288 177.584 -1.064 0.000 1.198 94 A CA 1.945 53.233 52.037 -1.248 0.000 0.608 94 A CB -0.855 17.073 19.000 -1.785 0.000 0.839 94 A HN 0.363 nan 8.150 nan 0.000 0.443 95 T N -1.132 112.890 114.554 -0.886 0.000 2.812 95 T HA -0.026 4.322 4.350 -0.002 0.000 0.264 95 T C 1.983 176.503 174.700 -0.300 0.000 1.042 95 T CA 1.739 63.538 62.100 -0.502 0.000 1.140 95 T CB -0.013 68.637 68.868 -0.363 0.000 0.870 95 T HN 0.538 nan 8.240 nan 0.000 0.445 96 K N -0.948 119.221 120.400 -0.385 0.000 2.312 96 K HA 0.076 4.395 4.320 -0.002 0.000 0.206 96 K C 1.987 178.329 176.600 -0.430 0.000 1.121 96 K CA 0.138 56.184 56.287 -0.403 0.000 0.923 96 K CB 0.293 32.470 32.500 -0.537 0.000 1.162 96 K HN 0.233 nan 8.250 nan 0.000 0.478 97 H N 1.416 120.346 119.070 -0.234 0.000 2.547 97 H HA 0.177 4.732 4.556 -0.002 0.000 0.272 97 H C -0.176 175.049 175.328 -0.172 0.000 0.971 97 H CA 0.532 56.436 56.048 -0.239 0.000 1.245 97 H CB 0.433 29.987 29.762 -0.347 0.000 1.440 97 H HN 0.100 nan 8.280 nan 0.000 0.540 98 K N 0.853 121.177 120.400 -0.127 0.000 3.393 98 K HA -0.131 4.187 4.320 -0.002 0.000 0.272 98 K C -0.691 175.900 176.600 -0.015 0.000 1.004 98 K CA 0.273 56.512 56.287 -0.079 0.000 0.764 98 K CB -1.766 30.708 32.500 -0.044 0.000 1.373 98 K HN 0.210 nan 8.250 nan 0.000 0.458 99 I N 1.762 122.360 120.570 0.046 0.000 2.297 99 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 99 I C -1.642 174.505 176.117 0.050 0.000 1.033 99 I CA -2.806 58.559 61.300 0.109 0.000 1.253 99 I CB 0.213 38.409 38.000 0.326 0.000 1.396 99 I HN -0.037 nan 8.210 nan 0.000 0.476 100 P HA -0.039 nan 4.420 nan 0.000 0.268 100 P C 1.259 178.462 177.300 -0.162 0.000 1.208 100 P CA -0.048 62.919 63.100 -0.221 0.000 0.777 100 P CB 0.882 32.244 31.700 -0.564 0.000 0.875 101 V N 1.883 121.691 119.914 -0.178 0.000 2.913 101 V HA -0.189 3.930 4.120 -0.002 0.000 0.260 101 V C 1.794 177.726 176.094 -0.269 0.000 1.098 101 V CA 1.846 63.946 62.300 -0.332 0.000 1.121 101 V CB -1.097 30.435 31.823 -0.485 0.000 0.714 101 V HN 0.568 nan 8.190 nan 0.000 0.487 102 K N -0.715 119.512 120.400 -0.289 0.000 2.211 102 K HA -0.187 4.132 4.320 -0.002 0.000 0.203 102 K C 1.956 178.200 176.600 -0.593 0.000 1.050 102 K CA 1.639 57.679 56.287 -0.411 0.000 0.945 102 K CB -0.530 31.742 32.500 -0.379 0.000 0.732 102 K HN 0.543 nan 8.250 nan 0.000 0.451 103 Y N 1.775 121.754 120.300 -0.535 0.000 2.352 103 Y HA -0.038 4.511 4.550 -0.002 0.000 0.292 103 Y C 2.240 178.043 175.900 -0.162 0.000 1.136 103 Y CA 0.325 58.205 58.100 -0.367 0.000 1.227 103 Y CB -0.529 37.926 38.460 -0.008 0.000 0.991 103 Y HN -0.033 nan 8.280 nan 0.000 0.545 104 L N -0.485 120.756 121.223 0.030 0.000 2.131 104 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 104 L C 2.372 179.265 176.870 0.038 0.000 1.092 104 L CA 1.747 56.615 54.840 0.046 0.000 0.759 104 L CB -0.423 41.588 42.059 -0.080 0.000 0.903 104 L HN 0.167 nan 8.230 nan 0.000 0.435 105 E N -0.013 120.138 120.200 -0.082 0.000 2.112 105 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 105 E C 2.178 178.863 176.600 0.142 0.000 0.979 105 E CA 0.717 57.119 56.400 0.003 0.000 0.814 105 E CB 0.089 29.741 29.700 -0.079 0.000 0.762 105 E HN 0.272 nan 8.360 nan 0.000 0.460 106 F N 0.949 120.880 119.950 -0.031 0.000 2.126 106 F HA -0.144 4.382 4.527 -0.002 0.000 0.299 106 F C 2.313 178.104 175.800 -0.014 0.000 1.096 106 F CA 0.745 58.649 58.000 -0.160 0.000 1.255 106 F CB -0.781 37.938 39.000 -0.467 0.000 0.997 106 F HN 0.133 nan 8.300 nan 0.000 0.479 107 I N -1.078 119.636 120.570 0.239 0.000 2.546 107 I HA -0.224 3.945 4.170 -0.002 0.000 0.255 107 I C 2.210 178.413 176.117 0.143 0.000 1.163 107 I CA 0.747 62.146 61.300 0.165 0.000 1.457 107 I CB -0.175 37.923 38.000 0.164 0.000 1.092 107 I HN -0.012 nan 8.210 nan 0.000 0.434 108 S N 0.533 116.329 115.700 0.160 0.000 2.368 108 S HA -0.198 4.271 4.470 -0.002 0.000 0.224 108 S C 1.750 176.435 174.600 0.142 0.000 1.029 108 S CA 1.367 59.654 58.200 0.145 0.000 0.988 108 S CB -0.204 63.089 63.200 0.155 0.000 0.838 108 S HN 0.503 nan 8.310 nan 0.000 0.462 109 E N 1.070 121.367 120.200 0.163 0.000 2.077 109 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 109 E C 2.340 179.016 176.600 0.127 0.000 0.989 109 E CA 0.926 57.419 56.400 0.155 0.000 0.800 109 E CB -0.230 29.582 29.700 0.186 0.000 0.746 109 E HN 0.494 nan 8.360 nan 0.000 0.452 110 A N 1.102 123.993 122.820 0.118 0.000 1.933 110 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 110 A C 2.135 179.745 177.584 0.043 0.000 1.175 110 A CA 1.106 53.182 52.037 0.064 0.000 0.628 110 A CB -0.590 18.437 19.000 0.044 0.000 0.814 110 A HN 0.154 nan 8.150 nan 0.000 0.444 111 I N -0.471 120.138 120.570 0.064 0.000 2.179 111 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 111 I C 2.316 178.457 176.117 0.042 0.000 1.088 111 I CA 1.376 62.710 61.300 0.056 0.000 1.357 111 I CB -0.335 37.719 38.000 0.089 0.000 1.051 111 I HN 0.304 nan 8.210 nan 0.000 0.409 112 I N 0.239 120.870 120.570 0.102 0.000 2.179 112 I HA -0.317 3.852 4.170 -0.002 0.000 0.242 112 I C 2.625 178.821 176.117 0.133 0.000 1.088 112 I CA 1.507 62.914 61.300 0.178 0.000 1.357 112 I CB -0.410 37.739 38.000 0.248 0.000 1.051 112 I HN 0.287 nan 8.210 nan 0.000 0.409 113 Q N 0.019 119.874 119.800 0.092 0.000 2.135 113 Q HA -0.177 4.161 4.340 -0.002 0.000 0.204 113 Q C 2.371 178.372 176.000 0.000 0.000 0.981 113 Q CA 1.533 57.370 55.803 0.056 0.000 0.856 113 Q CB -0.104 28.651 28.738 0.028 0.000 0.902 113 Q HN 0.405 nan 8.270 nan 0.000 0.425 114 V N 0.868 120.760 119.914 -0.035 0.000 2.358 114 V HA -0.230 3.888 4.120 -0.002 0.000 0.246 114 V C 2.125 178.141 176.094 -0.131 0.000 1.047 114 V CA 1.363 63.611 62.300 -0.087 0.000 1.035 114 V CB -0.466 31.314 31.823 -0.072 0.000 0.658 114 V HN 0.350 nan 8.190 nan 0.000 0.452 115 L N -0.223 120.888 121.223 -0.187 0.000 2.083 115 L HA -0.219 4.119 4.340 -0.002 0.000 0.209 115 L C 2.644 179.353 176.870 -0.268 0.000 1.083 115 L CA 1.764 56.377 54.840 -0.378 0.000 0.752 115 L CB -0.593 40.850 42.059 -1.028 0.000 0.899 115 L HN 0.372 nan 8.230 nan 0.000 0.433 116 Q N 0.130 119.899 119.800 -0.052 0.000 2.079 116 Q HA -0.144 4.195 4.340 -0.002 0.000 0.200 116 Q C 2.219 178.252 176.000 0.055 0.000 0.974 116 Q CA 2.225 58.155 55.803 0.212 0.000 0.840 116 Q CB -0.048 28.837 28.738 0.245 0.000 0.898 116 Q HN 0.350 nan 8.270 nan 0.000 0.430 117 S N 0.048 115.728 115.700 -0.035 0.000 2.371 117 S HA -0.020 4.448 4.470 -0.002 0.000 0.224 117 S C 1.644 176.140 174.600 -0.173 0.000 1.029 117 S CA 1.229 59.380 58.200 -0.082 0.000 0.978 117 S CB -0.094 63.042 63.200 -0.106 0.000 0.833 117 S HN 0.373 nan 8.310 nan 0.000 0.466 118 K N 0.224 120.438 120.400 -0.309 0.000 2.305 118 K HA 0.079 4.397 4.320 -0.002 0.000 0.199 118 K C 0.021 176.248 176.600 -0.621 0.000 1.047 118 K CA 0.713 56.670 56.287 -0.549 0.000 0.976 118 K CB 0.148 32.105 32.500 -0.903 0.000 0.765 118 K HN 0.401 nan 8.250 nan 0.000 0.474 119 H N -0.294 118.771 119.070 -0.010 0.000 2.616 119 H HA 0.143 4.698 4.556 -0.002 0.000 0.229 119 H C -2.188 173.201 175.328 0.102 0.000 1.418 119 H CA -1.677 54.388 56.048 0.027 0.000 1.248 119 H CB 0.711 30.476 29.762 0.005 0.000 1.822 119 H HN 0.029 nan 8.280 nan 0.000 0.522 120 P HA -0.137 nan 4.420 nan 0.000 0.217 120 P C 1.717 179.104 177.300 0.144 0.000 1.148 120 P CA 1.403 64.592 63.100 0.149 0.000 0.828 120 P CB 0.076 31.822 31.700 0.076 0.000 0.783 121 G N -0.209 108.666 108.800 0.124 0.000 2.430 121 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.216 121 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.216 121 G C 1.218 176.187 174.900 0.115 0.000 1.146 121 G CA 0.474 45.631 45.100 0.096 0.000 0.793 121 G HN 0.208 nan 8.290 nan 0.000 0.537 122 D N -0.426 120.070 120.400 0.160 0.000 2.327 122 D HA 0.023 4.661 4.640 -0.002 0.000 0.205 122 D C 0.113 176.554 176.300 0.235 0.000 0.989 122 D CA -0.015 54.074 54.000 0.149 0.000 0.873 122 D CB 0.255 41.118 40.800 0.104 0.000 0.955 122 D HN 0.222 nan 8.370 nan 0.000 0.515 123 F N 2.547 122.535 119.950 0.064 0.000 2.560 123 F HA 0.388 4.914 4.527 -0.002 0.000 0.338 123 F C 0.979 176.802 175.800 0.039 0.000 1.201 123 F CA -0.964 57.072 58.000 0.059 0.000 1.291 123 F CB -0.002 39.052 39.000 0.092 0.000 1.627 123 F HN -0.274 nan 8.300 nan 0.000 0.588 124 G N 0.849 109.613 108.800 -0.060 0.000 2.508 124 G HA2 0.381 4.339 3.960 -0.002 0.000 0.278 124 G HA3 0.381 4.339 3.960 -0.002 0.000 0.278 124 G C 1.041 175.809 174.900 -0.220 0.000 1.389 124 G CA -0.022 45.014 45.100 -0.105 0.000 1.050 124 G HN 0.540 nan 8.290 nan 0.000 0.522 125 A N -0.573 122.164 122.820 -0.139 0.000 1.883 125 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 125 A C 2.022 179.512 177.584 -0.157 0.000 1.186 125 A CA 2.403 54.355 52.037 -0.142 0.000 0.624 125 A CB -0.601 18.348 19.000 -0.085 0.000 0.822 125 A HN 0.501 nan 8.150 nan 0.000 0.444 126 D N -0.110 120.220 120.400 -0.116 0.000 2.097 126 D HA 0.007 4.645 4.640 -0.002 0.000 0.197 126 D C 2.247 178.472 176.300 -0.125 0.000 0.984 126 D CA 1.581 55.520 54.000 -0.101 0.000 0.826 126 D CB -0.527 40.237 40.800 -0.060 0.000 0.973 126 D HN 0.409 nan 8.370 nan 0.000 0.460 127 A N 0.741 123.478 122.820 -0.137 0.000 1.933 127 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 127 A C 2.100 179.524 177.584 -0.266 0.000 1.175 127 A CA 1.498 53.474 52.037 -0.102 0.000 0.628 127 A CB -0.612 18.395 19.000 0.011 0.000 0.814 127 A HN 0.232 nan 8.150 nan 0.000 0.444 128 Q N -0.741 118.684 119.800 -0.625 0.000 2.020 128 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 128 Q C 2.255 178.101 176.000 -0.256 0.000 0.982 128 Q CA 1.356 56.735 55.803 -0.707 0.000 0.838 128 Q CB -0.538 27.824 28.738 -0.627 0.000 0.899 128 Q HN 0.662 nan 8.270 nan 0.000 0.423 129 G N 0.730 109.415 108.800 -0.191 0.000 2.422 129 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.218 129 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.218 129 G C 1.503 176.341 174.900 -0.103 0.000 1.146 129 G CA 0.910 45.941 45.100 -0.115 0.000 0.769 129 G HN 0.419 nan 8.290 nan 0.000 0.547 130 A N 0.301 123.054 122.820 -0.110 0.000 1.873 130 A HA 0.034 4.353 4.320 -0.002 0.000 0.215 130 A C 2.321 179.842 177.584 -0.105 0.000 1.186 130 A CA 2.202 54.157 52.037 -0.137 0.000 0.616 130 A CB -0.368 18.568 19.000 -0.108 0.000 0.823 130 A HN 0.390 nan 8.150 nan 0.000 0.442 131 M N 0.338 119.946 119.600 0.012 0.000 2.117 131 M HA -0.076 4.402 4.480 -0.002 0.000 0.262 131 M C 2.080 178.422 176.300 0.070 0.000 1.065 131 M CA 2.232 57.599 55.300 0.110 0.000 1.114 131 M CB -0.503 32.307 32.600 0.351 0.000 1.361 131 M HN 0.298 nan 8.290 nan 0.000 0.408 132 S N 0.154 115.881 115.700 0.046 0.000 2.382 132 S HA -0.118 4.351 4.470 -0.002 0.000 0.228 132 S C 1.877 176.477 174.600 -0.000 0.000 1.027 132 S CA 1.271 59.495 58.200 0.040 0.000 0.991 132 S CB -0.357 62.856 63.200 0.021 0.000 0.823 132 S HN 0.516 nan 8.310 nan 0.000 0.469 133 K N 1.349 121.714 120.400 -0.058 0.000 2.097 133 K HA 0.015 4.333 4.320 -0.002 0.000 0.206 133 K C 2.385 178.931 176.600 -0.090 0.000 1.049 133 K CA 1.113 57.345 56.287 -0.092 0.000 0.933 133 K CB -0.288 32.109 32.500 -0.172 0.000 0.717 133 K HN 0.349 nan 8.250 nan 0.000 0.442 134 A N 1.132 123.876 122.820 -0.128 0.000 1.898 134 A HA -0.092 4.226 4.320 -0.002 0.000 0.216 134 A C 2.034 179.685 177.584 0.112 0.000 1.181 134 A CA 1.136 53.133 52.037 -0.066 0.000 0.620 134 A CB -0.420 18.532 19.000 -0.079 0.000 0.819 134 A HN 0.150 nan 8.150 nan 0.000 0.442 135 L N -1.036 120.248 121.223 0.101 0.000 2.179 135 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 135 L C 2.548 179.534 176.870 0.193 0.000 1.096 135 L CA 1.419 56.365 54.840 0.176 0.000 0.779 135 L CB -0.327 41.811 42.059 0.132 0.000 0.922 135 L HN 0.633 nan 8.230 nan 0.000 0.443 136 E N 0.794 121.058 120.200 0.107 0.000 2.106 136 E HA -0.262 4.087 4.350 -0.002 0.000 0.192 136 E C 2.184 178.827 176.600 0.071 0.000 0.984 136 E CA 1.018 57.459 56.400 0.069 0.000 0.806 136 E CB -0.006 29.713 29.700 0.031 0.000 0.750 136 E HN 0.303 nan 8.360 nan 0.000 0.458 137 L N 0.371 121.660 121.223 0.110 0.000 2.027 137 L HA -0.058 4.280 4.340 -0.002 0.000 0.206 137 L C 2.132 179.120 176.870 0.196 0.000 1.074 137 L CA 1.835 56.766 54.840 0.152 0.000 0.745 137 L CB -0.827 41.359 42.059 0.212 0.000 0.898 137 L HN 0.331 nan 8.230 nan 0.000 0.433 138 F N 0.944 120.948 119.950 0.091 0.000 2.065 138 F HA -0.279 4.247 4.527 -0.002 0.000 0.298 138 F C 2.748 178.502 175.800 -0.076 0.000 1.112 138 F CA 2.405 60.377 58.000 -0.046 0.000 1.212 138 F CB -0.546 38.403 39.000 -0.084 0.000 0.975 138 F HN 0.176 nan 8.300 nan 0.000 0.476 139 R N 0.479 120.799 120.500 -0.300 0.000 2.092 139 R HA -0.152 4.186 4.340 -0.002 0.000 0.231 139 R C 1.955 178.057 176.300 -0.329 0.000 1.119 139 R CA 1.954 57.782 56.100 -0.453 0.000 0.970 139 R CB -0.719 29.483 30.300 -0.162 0.000 0.864 139 R HN 0.504 nan 8.270 nan 0.000 0.440 140 N N 0.159 118.758 118.700 -0.169 0.000 2.106 140 N HA -0.139 4.599 4.740 -0.002 0.000 0.188 140 N C 1.073 176.511 175.510 -0.120 0.000 1.029 140 N CA 1.341 54.324 53.050 -0.111 0.000 0.848 140 N CB -0.088 38.379 38.487 -0.033 0.000 1.007 140 N HN 0.237 nan 8.380 nan 0.000 0.423 141 D N 0.779 121.124 120.400 -0.092 0.000 2.117 141 D HA -0.122 4.516 4.640 -0.002 0.000 0.197 141 D C 2.021 178.219 176.300 -0.170 0.000 0.987 141 D CA 0.980 54.947 54.000 -0.055 0.000 0.829 141 D CB -0.140 40.733 40.800 0.121 0.000 0.961 141 D HN 0.222 nan 8.370 nan 0.000 0.460 142 M N 0.481 119.856 119.600 -0.376 0.000 2.086 142 M HA -0.087 4.392 4.480 -0.002 0.000 0.261 142 M C 2.328 178.409 176.300 -0.366 0.000 1.067 142 M CA 1.006 56.053 55.300 -0.422 0.000 1.116 142 M CB -0.988 31.173 32.600 -0.732 0.000 1.348 142 M HN -0.011 nan 8.290 nan 0.000 0.407 143 A N 0.109 122.687 122.820 -0.403 0.000 1.933 143 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 143 A C 2.422 179.961 177.584 -0.076 0.000 1.175 143 A CA 1.994 53.838 52.037 -0.322 0.000 0.628 143 A CB -0.849 17.985 19.000 -0.276 0.000 0.814 143 A HN 0.489 nan 8.150 nan 0.000 0.444 144 A N -0.304 122.483 122.820 -0.056 0.000 1.902 144 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 144 A C 2.111 179.727 177.584 0.054 0.000 1.181 144 A CA 1.799 53.840 52.037 0.006 0.000 0.623 144 A CB -0.348 18.653 19.000 0.002 0.000 0.818 144 A HN 0.330 nan 8.150 nan 0.000 0.443 145 K N -1.024 119.413 120.400 0.062 0.000 2.057 145 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 145 K C 1.807 178.533 176.600 0.210 0.000 1.049 145 K CA 1.261 57.614 56.287 0.111 0.000 0.931 145 K CB -0.680 31.875 32.500 0.091 0.000 0.714 145 K HN 0.591 nan 8.250 nan 0.000 0.440 146 Y N 1.628 121.914 120.300 -0.023 0.000 2.207 146 Y HA -0.212 4.337 4.550 -0.002 0.000 0.287 146 Y C 2.485 178.467 175.900 0.137 0.000 1.156 146 Y CA 1.143 59.258 58.100 0.025 0.000 1.182 146 Y CB -0.483 37.978 38.460 0.003 0.000 0.979 146 Y HN 0.083 nan 8.280 nan 0.000 0.521 147 K N 0.553 121.106 120.400 0.255 0.000 2.002 147 K HA -0.229 4.089 4.320 -0.002 0.000 0.209 147 K C 2.140 178.811 176.600 0.119 0.000 1.048 147 K CA 1.803 58.181 56.287 0.152 0.000 0.930 147 K CB -0.199 32.355 32.500 0.090 0.000 0.714 147 K HN 0.522 nan 8.250 nan 0.000 0.438 148 E N 0.539 120.804 120.200 0.109 0.000 2.268 148 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 148 E C 1.632 178.290 176.600 0.097 0.000 0.995 148 E CA 0.926 57.374 56.400 0.081 0.000 0.836 148 E CB -0.138 29.600 29.700 0.063 0.000 0.763 148 E HN 0.351 nan 8.360 nan 0.000 0.491 149 L N -0.014 121.304 121.223 0.159 0.000 2.554 149 L HA 0.204 4.542 4.340 -0.002 0.000 0.226 149 L C 1.392 178.428 176.870 0.277 0.000 1.137 149 L CA 0.528 55.512 54.840 0.240 0.000 0.863 149 L CB 0.006 42.204 42.059 0.231 0.000 0.985 149 L HN 0.515 nan 8.230 nan 0.000 0.451 150 G N -0.424 108.465 108.800 0.148 0.000 2.131 150 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.223 150 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.223 150 G C -0.057 174.648 174.900 -0.325 0.000 0.990 150 G CA -0.399 44.627 45.100 -0.122 0.000 0.671 150 G HN 0.136 nan 8.290 nan 0.000 0.521 151 F N -0.546 119.381 119.950 -0.040 0.000 2.525 151 F HA 0.599 5.125 4.527 -0.001 0.000 0.346 151 F C 1.040 176.866 175.800 0.043 0.000 1.072 151 F CA -1.121 56.860 58.000 -0.032 0.000 1.033 151 F CB 0.656 39.574 39.000 -0.138 0.000 1.324 151 F HN -0.052 nan 8.300 nan 0.000 0.491 152 Q N 1.349 121.297 119.800 0.247 0.000 2.962 152 Q HA 0.415 4.753 4.340 -0.002 0.000 0.251 152 Q C -0.435 175.679 176.000 0.190 0.000 1.380 152 Q CA 0.074 55.972 55.803 0.159 0.000 0.926 152 Q CB -0.709 28.098 28.738 0.116 0.000 1.704 152 Q HN 0.875 nan 8.270 nan 0.000 0.563 153 G N 0.000 108.893 108.800 0.155 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 45.135 45.100 0.058 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925