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 1mll_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTFL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.000 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 1 V N 2.197 122.106 119.914 -0.009 0.000 2.569 1 V HA 0.486 4.606 4.120 -0.000 0.000 0.301 1 V C -0.659 175.417 176.094 -0.030 0.000 1.044 1 V CA -0.580 61.725 62.300 0.009 0.000 0.874 1 V CB 1.988 33.824 31.823 0.022 0.000 1.002 1 V HN 0.718 nan 8.190 nan 0.000 0.424 2 L N 3.885 125.067 121.223 -0.068 0.000 2.436 2 L HA 0.455 4.795 4.340 -0.000 0.000 0.265 2 L C 1.013 177.830 176.870 -0.088 0.000 1.168 2 L CA 0.852 55.539 54.840 -0.256 0.000 0.815 2 L CB 1.394 42.929 42.059 -0.872 0.000 1.109 2 L HN 0.893 nan 8.230 nan 0.000 0.462 3 S N 0.231 115.866 115.700 -0.109 0.000 2.681 3 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 3 S C 0.859 175.513 174.600 0.090 0.000 1.209 3 S CA -0.318 57.886 58.200 0.007 0.000 0.988 3 S CB 1.017 64.207 63.200 -0.017 0.000 1.006 3 S HN 0.603 nan 8.310 nan 0.000 0.558 4 E N 1.088 121.378 120.200 0.149 0.000 2.106 4 E HA 0.031 4.380 4.350 -0.000 0.000 0.192 4 E C 1.981 178.667 176.600 0.144 0.000 0.984 4 E CA 1.699 58.227 56.400 0.212 0.000 0.806 4 E CB -1.140 28.643 29.700 0.138 0.000 0.750 4 E HN 0.840 nan 8.360 nan 0.000 0.458 5 G N 0.178 109.016 108.800 0.063 0.000 2.432 5 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.219 5 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.219 5 G C 1.388 176.293 174.900 0.008 0.000 1.135 5 G CA 0.788 45.907 45.100 0.033 0.000 0.767 5 G HN 0.353 nan 8.290 nan 0.000 0.550 6 E N -0.583 119.584 120.200 -0.055 0.000 2.107 6 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 6 E C 2.132 178.642 176.600 -0.149 0.000 0.982 6 E CA 0.487 56.796 56.400 -0.152 0.000 0.809 6 E CB -0.163 29.366 29.700 -0.284 0.000 0.756 6 E HN 0.704 nan 8.360 nan 0.000 0.459 7 W N 1.635 122.945 121.300 0.016 0.000 2.402 7 W HA -0.127 4.533 4.660 -0.000 0.000 0.286 7 W C 2.343 178.884 176.519 0.038 0.000 1.221 7 W CA 0.540 57.897 57.345 0.020 0.000 1.257 7 W CB 0.137 29.606 29.460 0.014 0.000 1.120 7 W HN 0.099 nan 8.180 nan 0.000 0.551 8 Q N 0.184 120.127 119.800 0.238 0.000 2.119 8 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 8 Q C 2.145 178.249 176.000 0.173 0.000 0.972 8 Q CA 1.276 57.186 55.803 0.180 0.000 0.847 8 Q CB -0.603 28.202 28.738 0.112 0.000 0.903 8 Q HN 0.404 nan 8.270 nan 0.000 0.433 9 L N -0.024 121.272 121.223 0.122 0.000 2.131 9 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 9 L C 2.286 179.276 176.870 0.200 0.000 1.092 9 L CA 0.647 55.566 54.840 0.132 0.000 0.759 9 L CB -0.346 41.742 42.059 0.049 0.000 0.903 9 L HN 0.075 nan 8.230 nan 0.000 0.435 10 V N -0.151 119.872 119.914 0.183 0.000 2.379 10 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 10 V C 2.175 178.429 176.094 0.266 0.000 1.044 10 V CA 1.346 63.778 62.300 0.220 0.000 1.036 10 V CB -0.168 31.768 31.823 0.187 0.000 0.664 10 V HN 0.352 nan 8.190 nan 0.000 0.453 11 L N -0.738 120.643 121.223 0.264 0.000 2.418 11 L HA -0.037 4.303 4.340 -0.000 0.000 0.218 11 L C 2.416 179.419 176.870 0.221 0.000 1.125 11 L CA 0.873 55.856 54.840 0.238 0.000 0.835 11 L CB -0.589 41.582 42.059 0.186 0.000 0.953 11 L HN 0.443 nan 8.230 nan 0.000 0.454 12 H N -0.357 118.793 119.070 0.134 0.000 2.333 12 H HA -0.126 4.429 4.556 -0.001 0.000 0.302 12 H C 2.091 177.456 175.328 0.062 0.000 1.075 12 H CA 1.815 57.914 56.048 0.085 0.000 1.348 12 H CB 0.074 29.881 29.762 0.076 0.000 1.393 12 H HN 0.022 nan 8.280 nan 0.000 0.509 13 V N 0.346 120.305 119.914 0.075 0.000 2.548 13 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 13 V C 2.072 178.072 176.094 -0.157 0.000 1.055 13 V CA 1.475 63.726 62.300 -0.082 0.000 1.065 13 V CB -0.574 31.330 31.823 0.135 0.000 0.681 13 V HN 0.676 nan 8.190 nan 0.000 0.462 14 W N 0.534 121.735 121.300 -0.164 0.000 2.363 14 W HA -0.202 4.458 4.660 -0.000 0.000 0.296 14 W C 2.330 178.705 176.519 -0.241 0.000 1.212 14 W CA 1.683 58.910 57.345 -0.197 0.000 1.260 14 W CB -0.286 29.113 29.460 -0.103 0.000 1.131 14 W HN 0.415 nan 8.180 nan 0.000 0.530 15 A N 0.739 123.497 122.820 -0.103 0.000 2.024 15 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 15 A C 1.954 179.358 177.584 -0.299 0.000 1.164 15 A CA 1.765 53.700 52.037 -0.169 0.000 0.643 15 A CB -0.523 18.402 19.000 -0.124 0.000 0.806 15 A HN 0.121 nan 8.150 nan 0.000 0.451 16 K N -0.472 119.677 120.400 -0.418 0.000 2.076 16 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 16 K C 1.998 178.281 176.600 -0.529 0.000 1.051 16 K CA 1.112 57.139 56.287 -0.433 0.000 0.949 16 K CB -1.171 30.985 32.500 -0.572 0.000 0.726 16 K HN 0.319 nan 8.250 nan 0.000 0.443 17 V N 2.468 121.856 119.914 -0.876 0.000 2.282 17 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 17 V C 1.981 177.539 176.094 -0.894 0.000 1.057 17 V CA 1.868 63.398 62.300 -1.283 0.000 1.032 17 V CB -0.542 30.264 31.823 -1.695 0.000 0.645 17 V HN 0.407 nan 8.190 nan 0.000 0.447 18 E N -0.018 119.737 120.200 -0.742 0.000 2.455 18 E HA -0.155 4.195 4.350 -0.000 0.000 0.202 18 E C 2.048 178.505 176.600 -0.239 0.000 1.045 18 E CA 0.835 56.977 56.400 -0.430 0.000 0.872 18 E CB -0.249 29.275 29.700 -0.293 0.000 0.792 18 E HN 0.651 nan 8.360 nan 0.000 0.542 19 A N 1.246 123.942 122.820 -0.207 0.000 2.119 19 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 19 A C 0.995 178.549 177.584 -0.050 0.000 1.152 19 A CA 0.820 52.799 52.037 -0.098 0.000 0.708 19 A CB 0.370 19.334 19.000 -0.059 0.000 0.805 19 A HN 0.088 nan 8.150 nan 0.000 0.460 20 D N -1.194 119.188 120.400 -0.030 0.000 2.978 20 D HA 0.270 4.909 4.640 -0.000 0.000 0.268 20 D C 0.691 177.040 176.300 0.080 0.000 1.252 20 D CA -0.234 53.794 54.000 0.046 0.000 0.771 20 D CB 0.186 41.042 40.800 0.092 0.000 1.361 20 D HN -0.126 nan 8.370 nan 0.000 0.558 21 V N 1.429 121.317 119.914 -0.044 0.000 2.287 21 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 21 V C 2.603 178.688 176.094 -0.016 0.000 1.053 21 V CA 2.365 64.614 62.300 -0.084 0.000 1.027 21 V CB -0.687 31.073 31.823 -0.105 0.000 0.646 21 V HN 0.556 nan 8.190 nan 0.000 0.447 22 A N 0.380 123.196 122.820 -0.007 0.000 1.877 22 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 22 A C 2.435 180.018 177.584 -0.001 0.000 1.186 22 A CA 2.040 54.077 52.037 -0.000 0.000 0.620 22 A CB -1.330 17.669 19.000 -0.002 0.000 0.822 22 A HN 0.535 nan 8.150 nan 0.000 0.443 23 G N -1.018 107.775 108.800 -0.011 0.000 2.459 23 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.217 23 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.217 23 G C 1.400 176.243 174.900 -0.096 0.000 1.183 23 G CA 1.449 46.507 45.100 -0.069 0.000 0.776 23 G HN 0.687 nan 8.290 nan 0.000 0.552 24 H N 0.118 119.138 119.070 -0.084 0.000 2.353 24 H HA 0.038 4.594 4.556 -0.001 0.000 0.300 24 H C 2.853 178.160 175.328 -0.035 0.000 1.090 24 H CA 1.400 57.398 56.048 -0.083 0.000 1.327 24 H CB -0.448 29.218 29.762 -0.160 0.000 1.383 24 H HN 0.364 nan 8.280 nan 0.000 0.508 25 G N -0.053 108.799 108.800 0.087 0.000 2.442 25 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.219 25 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.219 25 G C 1.590 176.558 174.900 0.113 0.000 1.141 25 G CA 0.932 46.111 45.100 0.133 0.000 0.763 25 G HN 0.454 nan 8.290 nan 0.000 0.554 26 Q N 0.033 119.851 119.800 0.030 0.000 2.046 26 Q HA -0.116 4.223 4.340 -0.000 0.000 0.200 26 Q C 2.041 178.013 176.000 -0.047 0.000 0.975 26 Q CA 1.645 57.433 55.803 -0.025 0.000 0.836 26 Q CB -0.153 28.562 28.738 -0.038 0.000 0.896 26 Q HN 0.317 nan 8.270 nan 0.000 0.428 27 D N 0.557 120.930 120.400 -0.045 0.000 2.104 27 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 27 D C 1.866 178.146 176.300 -0.034 0.000 0.994 27 D CA 1.320 55.288 54.000 -0.052 0.000 0.830 27 D CB -0.195 40.558 40.800 -0.078 0.000 0.959 27 D HN 0.351 nan 8.370 nan 0.000 0.452 28 I N 0.215 120.798 120.570 0.022 0.000 2.179 28 I HA -0.243 3.926 4.170 -0.000 0.000 0.242 28 I C 2.350 178.393 176.117 -0.124 0.000 1.088 28 I CA 0.746 62.072 61.300 0.044 0.000 1.357 28 I CB -0.132 38.000 38.000 0.221 0.000 1.051 28 I HN 0.015 nan 8.210 nan 0.000 0.409 29 L N 0.157 121.254 121.223 -0.210 0.000 2.056 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 29 L C 2.502 178.928 176.870 -0.739 0.000 1.078 29 L CA 1.355 55.822 54.840 -0.621 0.000 0.749 29 L CB -0.372 41.364 42.059 -0.537 0.000 0.901 29 L HN 0.219 nan 8.230 nan 0.000 0.433 30 I N -0.261 120.119 120.570 -0.316 0.000 2.226 30 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 30 I C 2.813 178.845 176.117 -0.141 0.000 1.100 30 I CA 1.189 62.407 61.300 -0.136 0.000 1.374 30 I CB -0.254 37.706 38.000 -0.067 0.000 1.057 30 I HN 0.253 nan 8.210 nan 0.000 0.413 31 R N 1.418 121.824 120.500 -0.156 0.000 2.073 31 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 31 R C 2.290 178.497 176.300 -0.155 0.000 1.134 31 R CA 1.634 57.644 56.100 -0.150 0.000 0.952 31 R CB -0.631 29.595 30.300 -0.124 0.000 0.850 31 R HN 0.249 nan 8.270 nan 0.000 0.433 32 L N 0.013 121.111 121.223 -0.208 0.000 2.012 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 32 L C 1.811 178.655 176.870 -0.044 0.000 1.073 32 L CA 1.830 56.581 54.840 -0.147 0.000 0.748 32 L CB -0.596 41.275 42.059 -0.313 0.000 0.891 32 L HN 0.191 nan 8.230 nan 0.000 0.431 33 F N 0.068 119.981 119.950 -0.062 0.000 2.234 33 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 33 F C 2.391 178.131 175.800 -0.099 0.000 1.087 33 F CA 1.002 58.956 58.000 -0.077 0.000 1.340 33 F CB -0.986 37.950 39.000 -0.107 0.000 1.031 33 F HN 0.113 nan 8.300 nan 0.000 0.500 34 K N -0.180 120.251 120.400 0.051 0.000 2.007 34 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 34 K C 2.269 178.791 176.600 -0.130 0.000 1.047 34 K CA 1.436 57.699 56.287 -0.040 0.000 0.937 34 K CB -0.433 32.019 32.500 -0.080 0.000 0.718 34 K HN 0.077 nan 8.250 nan 0.000 0.438 35 S N 0.132 115.703 115.700 -0.215 0.000 2.368 35 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 35 S C 0.540 174.709 174.600 -0.718 0.000 1.030 35 S CA 0.989 58.912 58.200 -0.462 0.000 0.999 35 S CB -0.118 62.764 63.200 -0.529 0.000 0.844 35 S HN 0.323 nan 8.310 nan 0.000 0.459 36 H N -0.398 118.544 119.070 -0.213 0.000 2.569 36 H HA 0.250 4.805 4.556 -0.001 0.000 0.247 36 H C -2.403 172.860 175.328 -0.107 0.000 1.346 36 H CA -1.697 54.183 56.048 -0.280 0.000 1.502 36 H CB 0.981 30.399 29.762 -0.574 0.000 1.512 36 H HN 0.166 nan 8.280 nan 0.000 0.502 37 P HA -0.180 nan 4.420 nan 0.000 0.222 37 P C 1.728 179.059 177.300 0.052 0.000 1.147 37 P CA 1.033 64.155 63.100 0.036 0.000 0.790 37 P CB 0.410 32.107 31.700 -0.005 0.000 0.780 38 E N 0.018 120.254 120.200 0.059 0.000 2.204 38 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 38 E C 1.383 178.037 176.600 0.090 0.000 0.990 38 E CA 1.980 58.438 56.400 0.096 0.000 0.821 38 E CB -1.621 28.173 29.700 0.157 0.000 0.750 38 E HN 0.315 nan 8.360 nan 0.000 0.477 39 T N -0.265 114.292 114.554 0.006 0.000 2.915 39 T HA -0.096 4.253 4.350 -0.000 0.000 0.269 39 T C 1.950 176.853 174.700 0.339 0.000 1.071 39 T CA 0.873 62.995 62.100 0.037 0.000 1.132 39 T CB -0.341 68.542 68.868 0.025 0.000 0.878 39 T HN 0.129 nan 8.240 nan 0.000 0.479 40 L N 1.579 122.911 121.223 0.181 0.000 2.191 40 L HA 0.060 4.400 4.340 -0.000 0.000 0.212 40 L C 2.329 179.248 176.870 0.081 0.000 1.103 40 L CA 1.551 56.327 54.840 -0.107 0.000 0.769 40 L CB -0.711 41.095 42.059 -0.421 0.000 0.908 40 L HN 0.302 nan 8.230 nan 0.000 0.438 41 E N -0.678 119.590 120.200 0.114 0.000 2.204 41 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 41 E C 1.594 178.268 176.600 0.125 0.000 0.990 41 E CA 0.604 57.067 56.400 0.106 0.000 0.821 41 E CB -0.053 29.714 29.700 0.112 0.000 0.750 41 E HN 0.422 nan 8.360 nan 0.000 0.477 42 K N 0.276 120.784 120.400 0.180 0.000 2.439 42 K HA -0.001 4.319 4.320 -0.000 0.000 0.197 42 K C 0.027 176.545 176.600 -0.138 0.000 1.041 42 K CA 0.429 56.736 56.287 0.033 0.000 0.970 42 K CB 0.013 32.529 32.500 0.027 0.000 0.773 42 K HN 0.056 nan 8.250 nan 0.000 0.479 43 F N 1.374 121.305 119.950 -0.032 0.000 2.313 43 F HA 0.132 4.659 4.527 -0.001 0.000 0.369 43 F C 0.949 176.626 175.800 -0.205 0.000 1.109 43 F CA -0.789 57.120 58.000 -0.151 0.000 1.132 43 F CB 1.116 40.062 39.000 -0.089 0.000 1.291 43 F HN -0.158 nan 8.300 nan 0.000 0.496 44 D N 1.137 121.491 120.400 -0.077 0.000 2.263 44 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 44 D C 2.105 178.328 176.300 -0.128 0.000 0.971 44 D CA 1.145 55.100 54.000 -0.076 0.000 0.867 44 D CB 0.056 40.810 40.800 -0.076 0.000 0.929 44 D HN 0.458 nan 8.370 nan 0.000 0.492 45 R N -0.946 119.371 120.500 -0.305 0.000 2.153 45 R HA 0.026 4.366 4.340 -0.000 0.000 0.218 45 R C 0.960 177.051 176.300 -0.348 0.000 1.072 45 R CA 0.683 56.528 56.100 -0.425 0.000 0.990 45 R CB 0.118 29.965 30.300 -0.755 0.000 0.889 45 R HN 0.173 nan 8.270 nan 0.000 0.452 46 F N -0.582 119.437 119.950 0.115 0.000 2.727 46 F HA 0.255 4.782 4.527 -0.001 0.000 0.302 46 F C 1.731 177.456 175.800 -0.125 0.000 1.107 46 F CA -0.603 57.381 58.000 -0.028 0.000 1.277 46 F CB -0.239 38.600 39.000 -0.268 0.000 1.079 46 F HN -0.237 nan 8.300 nan 0.000 0.594 47 K N 0.747 121.196 120.400 0.081 0.000 2.148 47 K HA -0.291 4.028 4.320 -0.000 0.000 0.213 47 K C 2.134 178.729 176.600 -0.009 0.000 1.050 47 K CA 2.320 58.620 56.287 0.021 0.000 0.932 47 K CB -0.348 32.190 32.500 0.063 0.000 0.717 47 K HN 0.456 nan 8.250 nan 0.000 0.462 48 H N -0.221 118.839 119.070 -0.017 0.000 2.546 48 H HA 0.015 4.570 4.556 -0.000 0.000 0.277 48 H C 0.220 175.539 175.328 -0.014 0.000 1.004 48 H CA 0.184 56.224 56.048 -0.012 0.000 1.231 48 H CB -0.715 29.046 29.762 -0.003 0.000 1.382 48 H HN 0.122 nan 8.280 nan 0.000 0.580 49 L N 1.976 122.791 121.223 -0.680 0.000 2.477 49 L HA 0.059 4.398 4.340 -0.000 0.000 0.272 49 L C 1.221 177.956 176.870 -0.224 0.000 1.157 49 L CA 0.088 54.656 54.840 -0.452 0.000 0.889 49 L CB 0.837 42.657 42.059 -0.398 0.000 1.158 49 L HN 0.116 nan 8.230 nan 0.000 0.473 50 K N 0.921 121.236 120.400 -0.141 0.000 2.276 50 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 50 K C 0.693 177.251 176.600 -0.070 0.000 1.052 50 K CA 0.573 56.809 56.287 -0.085 0.000 0.984 50 K CB 0.422 32.893 32.500 -0.048 0.000 0.836 50 K HN 0.800 nan 8.250 nan 0.000 0.490 51 T N -2.442 112.071 114.554 -0.068 0.000 2.888 51 T HA 0.200 4.549 4.350 -0.000 0.000 0.288 51 T C 0.758 175.427 174.700 -0.052 0.000 1.063 51 T CA -0.901 61.168 62.100 -0.051 0.000 1.010 51 T CB 2.151 70.996 68.868 -0.038 0.000 1.214 51 T HN 0.057 nan 8.240 nan 0.000 0.533 52 E N -0.089 120.087 120.200 -0.040 0.000 2.274 52 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 52 E C 2.064 178.641 176.600 -0.038 0.000 0.996 52 E CA 0.847 57.226 56.400 -0.035 0.000 0.840 52 E CB -0.420 29.260 29.700 -0.032 0.000 0.772 52 E HN 0.737 nan 8.360 nan 0.000 0.491 53 A N 0.875 123.674 122.820 -0.035 0.000 1.968 53 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 53 A C 1.855 179.419 177.584 -0.034 0.000 1.169 53 A CA 1.128 53.147 52.037 -0.031 0.000 0.638 53 A CB -0.239 18.746 19.000 -0.025 0.000 0.812 53 A HN 0.272 nan 8.150 nan 0.000 0.446 54 E N -0.709 119.465 120.200 -0.042 0.000 2.107 54 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 54 E C 2.022 178.585 176.600 -0.062 0.000 0.982 54 E CA 1.074 57.445 56.400 -0.048 0.000 0.809 54 E CB -0.194 29.465 29.700 -0.068 0.000 0.756 54 E HN 0.645 nan 8.360 nan 0.000 0.459 55 M N 0.614 120.170 119.600 -0.074 0.000 2.117 55 M HA -0.161 4.318 4.480 -0.000 0.000 0.262 55 M C 2.066 178.323 176.300 -0.070 0.000 1.065 55 M CA 1.379 56.628 55.300 -0.085 0.000 1.114 55 M CB -0.093 32.475 32.600 -0.053 0.000 1.361 55 M HN -0.070 nan 8.290 nan 0.000 0.408 56 K N 0.270 120.639 120.400 -0.051 0.000 2.097 56 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 56 K C 1.879 178.457 176.600 -0.036 0.000 1.049 56 K CA 1.488 57.748 56.287 -0.045 0.000 0.933 56 K CB -0.276 32.201 32.500 -0.038 0.000 0.717 56 K HN 0.301 nan 8.250 nan 0.000 0.442 57 A N 1.281 124.084 122.820 -0.029 0.000 2.206 57 A HA -0.012 4.308 4.320 -0.000 0.000 0.211 57 A C 1.106 178.688 177.584 -0.004 0.000 1.158 57 A CA 0.123 52.152 52.037 -0.013 0.000 0.761 57 A CB 0.006 19.002 19.000 -0.006 0.000 0.801 57 A HN 0.142 nan 8.150 nan 0.000 0.473 58 S N 0.313 116.002 115.700 -0.017 0.000 2.455 58 S HA 0.161 4.631 4.470 -0.000 0.000 0.278 58 S C 0.961 175.568 174.600 0.012 0.000 1.216 58 S CA -0.457 57.746 58.200 0.005 0.000 1.055 58 S CB 0.291 63.473 63.200 -0.030 0.000 0.939 58 S HN 0.413 nan 8.310 nan 0.000 0.494 59 E N 3.821 124.049 120.200 0.046 0.000 2.107 59 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 59 E C 1.209 177.858 176.600 0.081 0.000 0.982 59 E CA 0.983 57.413 56.400 0.050 0.000 0.809 59 E CB -0.187 29.547 29.700 0.057 0.000 0.756 59 E HN 0.731 nan 8.360 nan 0.000 0.459 60 D N 0.530 121.011 120.400 0.136 0.000 2.104 60 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 60 D C 1.943 178.365 176.300 0.204 0.000 0.994 60 D CA 0.546 54.689 54.000 0.238 0.000 0.830 60 D CB -0.199 40.841 40.800 0.400 0.000 0.959 60 D HN 0.055 nan 8.370 nan 0.000 0.452 61 L N 1.056 122.239 121.223 -0.067 0.000 2.012 61 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 61 L C 2.042 178.841 176.870 -0.118 0.000 1.073 61 L CA 1.861 56.423 54.840 -0.462 0.000 0.748 61 L CB -0.557 41.164 42.059 -0.564 0.000 0.891 61 L HN -0.091 nan 8.230 nan 0.000 0.431 62 K N -0.640 119.735 120.400 -0.043 0.000 2.147 62 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 62 K C 2.011 178.645 176.600 0.057 0.000 1.049 62 K CA 1.427 57.717 56.287 0.004 0.000 0.936 62 K CB -0.018 32.483 32.500 0.002 0.000 0.722 62 K HN 0.324 nan 8.250 nan 0.000 0.446 63 K N -0.930 119.532 120.400 0.103 0.000 2.097 63 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 63 K C 2.142 178.852 176.600 0.183 0.000 1.050 63 K CA 1.515 57.882 56.287 0.133 0.000 0.938 63 K CB -0.281 32.315 32.500 0.159 0.000 0.718 63 K HN 0.317 nan 8.250 nan 0.000 0.442 64 H N 0.552 119.733 119.070 0.185 0.000 2.389 64 H HA -0.017 4.539 4.556 -0.001 0.000 0.299 64 H C 2.004 177.493 175.328 0.268 0.000 1.081 64 H CA 1.661 57.868 56.048 0.265 0.000 1.345 64 H CB -0.347 29.654 29.762 0.400 0.000 1.393 64 H HN 0.246 nan 8.280 nan 0.000 0.520 65 G N -0.280 108.594 108.800 0.123 0.000 2.450 65 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 65 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 65 G C 1.776 176.726 174.900 0.083 0.000 1.130 65 G CA 1.072 46.281 45.100 0.182 0.000 0.760 65 G HN 0.378 nan 8.290 nan 0.000 0.557 66 V N 0.736 120.668 119.914 0.031 0.000 2.323 66 V HA -0.148 3.971 4.120 -0.000 0.000 0.244 66 V C 3.143 179.220 176.094 -0.029 0.000 1.041 66 V CA 2.294 64.589 62.300 -0.008 0.000 1.025 66 V CB -0.769 31.063 31.823 0.015 0.000 0.656 66 V HN 0.376 nan 8.190 nan 0.000 0.451 67 T N 0.836 115.383 114.554 -0.011 0.000 2.684 67 T HA -0.224 4.125 4.350 -0.000 0.000 0.267 67 T C 1.686 176.380 174.700 -0.009 0.000 1.036 67 T CA 2.258 64.359 62.100 0.002 0.000 1.148 67 T CB -0.412 68.482 68.868 0.043 0.000 0.863 67 T HN 0.578 nan 8.240 nan 0.000 0.436 68 F N 1.420 121.248 119.950 -0.204 0.000 2.146 68 F HA 0.073 4.600 4.527 -0.001 0.000 0.298 68 F C 1.916 177.714 175.800 -0.004 0.000 1.096 68 F CA 0.919 58.861 58.000 -0.096 0.000 1.275 68 F CB -0.669 38.248 39.000 -0.137 0.000 1.008 68 F HN 0.041 nan 8.300 nan 0.000 0.480 69 L N 0.049 120.809 121.223 -0.773 0.000 2.072 69 L HA -0.161 4.178 4.340 -0.000 0.000 0.205 69 L C 2.368 179.116 176.870 -0.203 0.000 1.079 69 L CA 1.880 56.320 54.840 -0.666 0.000 0.752 69 L CB -0.965 40.841 42.059 -0.422 0.000 0.906 69 L HN 0.244 nan 8.230 nan 0.000 0.436 70 T N 0.019 114.502 114.554 -0.118 0.000 2.720 70 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 70 T C 1.890 176.574 174.700 -0.026 0.000 1.037 70 T CA 1.372 63.457 62.100 -0.025 0.000 1.144 70 T CB -0.202 68.660 68.868 -0.011 0.000 0.864 70 T HN 0.463 nan 8.240 nan 0.000 0.444 71 A N 0.995 123.792 122.820 -0.038 0.000 1.969 71 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 71 A C 2.213 179.741 177.584 -0.093 0.000 1.169 71 A CA 1.109 53.134 52.037 -0.021 0.000 0.635 71 A CB -0.638 18.387 19.000 0.041 0.000 0.810 71 A HN 0.418 nan 8.150 nan 0.000 0.445 72 L N -0.098 121.021 121.223 -0.174 0.000 2.109 72 L HA 0.098 4.438 4.340 -0.000 0.000 0.207 72 L C 2.291 178.944 176.870 -0.361 0.000 1.086 72 L CA 2.054 56.705 54.840 -0.314 0.000 0.760 72 L CB -0.975 40.863 42.059 -0.368 0.000 0.910 72 L HN 0.262 nan 8.230 nan 0.000 0.437 73 G N -0.773 107.926 108.800 -0.169 0.000 2.421 73 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 73 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 73 G C 1.611 176.396 174.900 -0.191 0.000 1.171 73 G CA 0.740 45.733 45.100 -0.178 0.000 0.775 73 G HN 0.600 nan 8.290 nan 0.000 0.543 74 A N 0.488 123.253 122.820 -0.092 0.000 1.978 74 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 74 A C 2.385 179.915 177.584 -0.091 0.000 1.170 74 A CA 1.286 53.282 52.037 -0.068 0.000 0.636 74 A CB -0.319 18.666 19.000 -0.025 0.000 0.810 74 A HN 0.399 nan 8.150 nan 0.000 0.448 75 I N -0.614 119.882 120.570 -0.124 0.000 2.286 75 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 75 I C 2.208 178.262 176.117 -0.105 0.000 1.104 75 I CA 0.850 62.099 61.300 -0.085 0.000 1.397 75 I CB -0.160 37.754 38.000 -0.144 0.000 1.072 75 I HN 0.274 nan 8.210 nan 0.000 0.417 76 L N 0.258 121.336 121.223 -0.240 0.000 2.141 76 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 76 L C 2.235 178.952 176.870 -0.255 0.000 1.094 76 L CA 1.223 55.934 54.840 -0.215 0.000 0.763 76 L CB -0.454 41.340 42.059 -0.441 0.000 0.908 76 L HN 0.159 nan 8.230 nan 0.000 0.437 77 K N -0.346 119.913 120.400 -0.234 0.000 2.365 77 K HA -0.076 4.244 4.320 -0.000 0.000 0.199 77 K C 1.769 178.232 176.600 -0.229 0.000 1.045 77 K CA 0.417 56.587 56.287 -0.195 0.000 0.962 77 K CB 0.141 32.573 32.500 -0.113 0.000 0.759 77 K HN 0.028 nan 8.250 nan 0.000 0.469 78 K N 1.014 121.287 120.400 -0.212 0.000 2.365 78 K HA -0.026 4.294 4.320 -0.000 0.000 0.199 78 K C 0.125 176.507 176.600 -0.362 0.000 1.045 78 K CA 0.584 56.761 56.287 -0.182 0.000 0.962 78 K CB -0.024 32.441 32.500 -0.059 0.000 0.759 78 K HN 0.087 nan 8.250 nan 0.000 0.469 79 K N -0.632 119.282 120.400 -0.810 0.000 3.071 79 K HA -0.247 4.073 4.320 -0.000 0.000 0.265 79 K C 0.650 176.624 176.600 -1.043 0.000 1.060 79 K CA 0.306 55.522 56.287 -1.784 0.000 0.767 79 K CB -1.828 29.808 32.500 -1.441 0.000 1.241 79 K HN 0.468 nan 8.250 nan 0.000 0.486 80 G N -0.626 107.845 108.800 -0.549 0.000 2.232 80 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.226 80 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.226 80 G C -0.164 174.246 174.900 -0.818 0.000 0.996 80 G CA 0.200 45.039 45.100 -0.435 0.000 0.626 80 G HN 0.525 nan 8.290 nan 0.000 0.509 81 H N 1.270 120.117 119.070 -0.371 0.000 2.588 81 H HA 0.464 5.020 4.556 0.000 0.000 0.223 81 H C 1.304 176.529 175.328 -0.171 0.000 1.804 81 H CA 0.342 56.234 56.048 -0.260 0.000 1.269 81 H CB -0.378 29.280 29.762 -0.173 0.000 1.670 81 H HN 0.749 nan 8.280 nan 0.000 0.539 82 H N -0.859 118.220 119.070 0.015 0.000 2.674 82 H HA 0.149 4.705 4.556 -0.001 0.000 0.274 82 H C 0.473 175.826 175.328 0.041 0.000 1.121 82 H CA -0.155 55.909 56.048 0.026 0.000 1.132 82 H CB 0.550 30.330 29.762 0.030 0.000 1.606 82 H HN 0.291 nan 8.280 nan 0.000 0.558 83 E N 2.442 122.783 120.200 0.233 0.000 2.086 83 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 83 E C 2.445 179.123 176.600 0.131 0.000 1.012 83 E CA 1.935 58.447 56.400 0.186 0.000 0.812 83 E CB -0.236 29.522 29.700 0.097 0.000 0.743 83 E HN 0.600 nan 8.360 nan 0.000 0.453 84 A N 0.920 123.802 122.820 0.102 0.000 1.877 84 A HA -0.217 4.102 4.320 -0.000 0.000 0.216 84 A C 2.033 179.666 177.584 0.082 0.000 1.186 84 A CA 1.732 53.816 52.037 0.077 0.000 0.620 84 A CB -0.560 18.475 19.000 0.058 0.000 0.822 84 A HN 0.156 nan 8.150 nan 0.000 0.443 85 E N -0.520 119.736 120.200 0.093 0.000 2.160 85 E HA -0.141 4.208 4.350 -0.000 0.000 0.195 85 E C 1.694 178.345 176.600 0.085 0.000 0.991 85 E CA 0.809 57.259 56.400 0.083 0.000 0.810 85 E CB -0.289 29.459 29.700 0.080 0.000 0.742 85 E HN 0.458 nan 8.360 nan 0.000 0.466 86 L N 0.404 121.681 121.223 0.089 0.000 2.313 86 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 86 L C 1.600 178.509 176.870 0.065 0.000 1.119 86 L CA 1.388 56.264 54.840 0.060 0.000 0.809 86 L CB -0.026 42.041 42.059 0.014 0.000 0.933 86 L HN -0.046 nan 8.230 nan 0.000 0.449 87 K N -0.142 120.303 120.400 0.074 0.000 2.025 87 K HA -0.089 4.230 4.320 -0.000 0.000 0.207 87 K C -0.611 176.037 176.600 0.081 0.000 1.049 87 K CA 1.672 58.002 56.287 0.072 0.000 0.933 87 K CB -1.097 31.441 32.500 0.062 0.000 0.714 87 K HN 0.317 nan 8.250 nan 0.000 0.438 88 P HA -0.145 nan 4.420 nan 0.000 0.222 88 P C 1.329 178.711 177.300 0.135 0.000 1.153 88 P CA 0.982 64.138 63.100 0.093 0.000 0.798 88 P CB 0.133 31.885 31.700 0.087 0.000 0.796 89 L N -0.297 121.011 121.223 0.142 0.000 2.072 89 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 89 L C 2.331 179.330 176.870 0.215 0.000 1.079 89 L CA 1.804 56.749 54.840 0.175 0.000 0.752 89 L CB -1.039 41.082 42.059 0.103 0.000 0.906 89 L HN -0.059 nan 8.230 nan 0.000 0.436 90 A N -0.669 122.251 122.820 0.166 0.000 1.930 90 A HA -0.281 4.038 4.320 -0.000 0.000 0.217 90 A C 2.181 179.903 177.584 0.230 0.000 1.175 90 A CA 1.722 53.910 52.037 0.253 0.000 0.627 90 A CB -0.525 18.585 19.000 0.183 0.000 0.815 90 A HN 0.592 nan 8.150 nan 0.000 0.443 91 Q N 0.305 120.184 119.800 0.132 0.000 2.079 91 Q HA -0.171 4.168 4.340 -0.000 0.000 0.200 91 Q C 2.296 178.287 176.000 -0.014 0.000 0.974 91 Q CA 2.283 58.111 55.803 0.042 0.000 0.840 91 Q CB -0.183 28.571 28.738 0.028 0.000 0.898 91 Q HN 0.784 nan 8.270 nan 0.000 0.430 92 S N -0.852 114.881 115.700 0.055 0.000 2.371 92 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 92 S C 1.545 176.031 174.600 -0.190 0.000 1.029 92 S CA 1.190 59.328 58.200 -0.104 0.000 0.978 92 S CB -0.545 62.654 63.200 -0.003 0.000 0.833 92 S HN 0.508 nan 8.310 nan 0.000 0.466 93 H N 1.698 120.794 119.070 0.044 0.000 2.462 93 H HA 0.413 4.968 4.556 -0.001 0.000 0.292 93 H C 2.315 177.524 175.328 -0.199 0.000 1.049 93 H CA 1.007 57.126 56.048 0.118 0.000 1.334 93 H CB -0.421 29.534 29.762 0.321 0.000 1.404 93 H HN 0.599 nan 8.280 nan 0.000 0.544 94 A N -0.637 121.992 122.820 -0.318 0.000 1.943 94 A HA -0.029 4.291 4.320 -0.000 0.000 0.213 94 A C 2.096 179.160 177.584 -0.866 0.000 1.181 94 A CA 1.563 53.013 52.037 -0.978 0.000 0.653 94 A CB -0.161 18.361 19.000 -0.796 0.000 0.833 94 A HN 0.379 nan 8.150 nan 0.000 0.451 95 T N -1.173 113.088 114.554 -0.488 0.000 3.034 95 T HA 0.049 4.398 4.350 -0.000 0.000 0.248 95 T C 1.922 176.411 174.700 -0.352 0.000 1.040 95 T CA 1.262 63.135 62.100 -0.379 0.000 1.107 95 T CB 0.130 68.854 68.868 -0.241 0.000 0.932 95 T HN 0.345 nan 8.240 nan 0.000 0.474 96 K N 1.134 121.279 120.400 -0.425 0.000 2.121 96 K HA 0.052 4.371 4.320 -0.000 0.000 0.203 96 K C 1.911 178.252 176.600 -0.433 0.000 1.041 96 K CA 1.204 57.211 56.287 -0.467 0.000 0.969 96 K CB -0.401 31.712 32.500 -0.646 0.000 0.799 96 K HN 0.303 nan 8.250 nan 0.000 0.456 97 H N 0.489 119.387 119.070 -0.288 0.000 2.497 97 H HA 0.226 4.782 4.556 -0.001 0.000 0.282 97 H C -0.072 175.089 175.328 -0.277 0.000 1.003 97 H CA 0.538 56.400 56.048 -0.310 0.000 1.307 97 H CB 0.155 29.651 29.762 -0.443 0.000 1.437 97 H HN 0.008 nan 8.280 nan 0.000 0.544 98 K N 0.728 120.961 120.400 -0.277 0.000 3.939 98 K HA -0.107 4.213 4.320 -0.000 0.000 0.281 98 K C -1.219 175.310 176.600 -0.118 0.000 0.981 98 K CA 0.123 56.197 56.287 -0.356 0.000 0.833 98 K CB -1.271 31.095 32.500 -0.224 0.000 1.501 98 K HN 0.185 nan 8.250 nan 0.000 0.445 99 I N 2.142 122.703 120.570 -0.016 0.000 2.328 99 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 99 I C -1.864 174.417 176.117 0.274 0.000 1.012 99 I CA -2.822 58.567 61.300 0.148 0.000 1.195 99 I CB 0.674 38.861 38.000 0.311 0.000 1.350 99 I HN 0.048 nan 8.210 nan 0.000 0.464 100 P HA 0.174 nan 4.420 nan 0.000 0.269 100 P C 1.364 178.688 177.300 0.040 0.000 1.215 100 P CA -0.323 62.777 63.100 -0.000 0.000 0.780 100 P CB 1.376 32.883 31.700 -0.321 0.000 0.898 101 I N 1.175 121.776 120.570 0.052 0.000 2.194 101 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 101 I C 2.196 178.246 176.117 -0.111 0.000 1.093 101 I CA 1.905 63.175 61.300 -0.049 0.000 1.355 101 I CB -1.129 36.808 38.000 -0.106 0.000 1.046 101 I HN 0.462 nan 8.210 nan 0.000 0.413 102 K N 1.152 121.441 120.400 -0.185 0.000 2.127 102 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 102 K C 2.041 178.336 176.600 -0.510 0.000 1.047 102 K CA 1.777 57.853 56.287 -0.351 0.000 0.927 102 K CB -0.452 31.861 32.500 -0.312 0.000 0.716 102 K HN 0.214 nan 8.250 nan 0.000 0.450 103 Y N 0.461 120.516 120.300 -0.408 0.000 2.373 103 Y HA -0.000 4.549 4.550 -0.001 0.000 0.293 103 Y C 1.949 177.800 175.900 -0.082 0.000 1.129 103 Y CA 0.551 58.499 58.100 -0.253 0.000 1.226 103 Y CB -0.497 37.996 38.460 0.055 0.000 1.000 103 Y HN 0.005 nan 8.280 nan 0.000 0.549 104 L N -0.381 120.910 121.223 0.114 0.000 2.093 104 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 104 L C 2.183 179.109 176.870 0.092 0.000 1.085 104 L CA 1.290 56.212 54.840 0.135 0.000 0.755 104 L CB -0.487 41.623 42.059 0.086 0.000 0.904 104 L HN 0.181 nan 8.230 nan 0.000 0.435 105 E N -0.132 120.053 120.200 -0.024 0.000 2.077 105 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 105 E C 2.168 178.838 176.600 0.117 0.000 0.989 105 E CA 1.165 57.568 56.400 0.006 0.000 0.800 105 E CB -0.097 29.554 29.700 -0.082 0.000 0.746 105 E HN 0.332 nan 8.360 nan 0.000 0.452 106 F N 0.694 120.630 119.950 -0.024 0.000 2.134 106 F HA -0.116 4.411 4.527 -0.001 0.000 0.299 106 F C 2.278 178.070 175.800 -0.013 0.000 1.097 106 F CA 0.489 58.393 58.000 -0.160 0.000 1.264 106 F CB -0.726 37.990 39.000 -0.474 0.000 1.001 106 F HN 0.017 nan 8.300 nan 0.000 0.479 107 I N -0.924 119.777 120.570 0.219 0.000 2.439 107 I HA -0.255 3.914 4.170 -0.000 0.000 0.251 107 I C 2.275 178.506 176.117 0.190 0.000 1.139 107 I CA 0.845 62.242 61.300 0.162 0.000 1.438 107 I CB -0.204 37.868 38.000 0.119 0.000 1.085 107 I HN -0.012 nan 8.210 nan 0.000 0.427 108 S N 0.345 116.163 115.700 0.196 0.000 2.370 108 S HA -0.286 4.184 4.470 -0.000 0.000 0.226 108 S C 1.861 176.578 174.600 0.196 0.000 1.033 108 S CA 1.795 60.109 58.200 0.190 0.000 1.011 108 S CB -0.339 62.964 63.200 0.170 0.000 0.852 108 S HN 0.552 nan 8.310 nan 0.000 0.457 109 E N 1.040 121.362 120.200 0.203 0.000 2.110 109 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 109 E C 2.020 178.747 176.600 0.212 0.000 0.988 109 E CA 1.009 57.535 56.400 0.210 0.000 0.804 109 E CB -0.196 29.644 29.700 0.234 0.000 0.745 109 E HN 0.497 nan 8.360 nan 0.000 0.458 110 A N 0.684 123.618 122.820 0.189 0.000 1.968 110 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 110 A C 2.076 179.778 177.584 0.197 0.000 1.169 110 A CA 0.709 52.841 52.037 0.158 0.000 0.638 110 A CB -0.362 18.689 19.000 0.084 0.000 0.812 110 A HN 0.281 nan 8.150 nan 0.000 0.446 111 I N -0.230 120.465 120.570 0.209 0.000 2.142 111 I HA -0.256 3.913 4.170 -0.000 0.000 0.240 111 I C 2.268 178.489 176.117 0.174 0.000 1.078 111 I CA 1.379 62.806 61.300 0.213 0.000 1.343 111 I CB -0.281 37.860 38.000 0.235 0.000 1.046 111 I HN 0.279 nan 8.210 nan 0.000 0.405 112 I N -0.058 120.640 120.570 0.213 0.000 2.264 112 I HA -0.369 3.801 4.170 -0.000 0.000 0.248 112 I C 2.621 178.869 176.117 0.218 0.000 1.111 112 I CA 1.656 63.109 61.300 0.256 0.000 1.382 112 I CB -0.551 37.635 38.000 0.310 0.000 1.060 112 I HN 0.330 nan 8.210 nan 0.000 0.418 113 H N 0.528 119.680 119.070 0.136 0.000 2.293 113 H HA -0.152 4.403 4.556 -0.001 0.000 0.300 113 H C 2.191 177.582 175.328 0.106 0.000 1.082 113 H CA 2.226 58.349 56.048 0.125 0.000 1.308 113 H CB -0.105 29.706 29.762 0.083 0.000 1.375 113 H HN 0.027 nan 8.280 nan 0.000 0.495 114 V N 0.811 120.829 119.914 0.174 0.000 2.343 114 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 114 V C 2.638 178.706 176.094 -0.043 0.000 1.051 114 V CA 1.880 64.225 62.300 0.076 0.000 1.036 114 V CB -0.600 31.292 31.823 0.115 0.000 0.654 114 V HN 0.423 nan 8.190 nan 0.000 0.451 115 L N -0.626 120.531 121.223 -0.110 0.000 2.093 115 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 115 L C 2.582 179.264 176.870 -0.314 0.000 1.085 115 L CA 1.968 56.639 54.840 -0.283 0.000 0.755 115 L CB -0.930 40.620 42.059 -0.849 0.000 0.904 115 L HN 0.431 nan 8.230 nan 0.000 0.435 116 H N 0.093 118.995 119.070 -0.280 0.000 2.319 116 H HA -0.154 4.402 4.556 0.000 0.000 0.299 116 H C 2.421 177.706 175.328 -0.072 0.000 1.092 116 H CA 2.005 58.082 56.048 0.049 0.000 1.302 116 H CB 0.074 29.906 29.762 0.117 0.000 1.373 116 H HN 0.121 nan 8.280 nan 0.000 0.497 117 S N -0.155 115.426 115.700 -0.197 0.000 2.356 117 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 117 S C 2.057 176.498 174.600 -0.266 0.000 1.032 117 S CA 1.461 59.511 58.200 -0.250 0.000 1.005 117 S CB -0.060 63.021 63.200 -0.198 0.000 0.867 117 S HN 0.472 nan 8.310 nan 0.000 0.449 118 R N -0.207 120.104 120.500 -0.316 0.000 2.210 118 R HA 0.131 4.470 4.340 -0.000 0.000 0.203 118 R C 0.111 176.000 176.300 -0.686 0.000 1.010 118 R CA 0.628 56.421 56.100 -0.512 0.000 1.008 118 R CB 0.158 30.051 30.300 -0.679 0.000 0.923 118 R HN 0.402 nan 8.270 nan 0.000 0.469 119 H N -0.163 118.852 119.070 -0.092 0.000 2.535 119 H HA 0.190 4.746 4.556 -0.001 0.000 0.232 119 H C -1.982 173.357 175.328 0.018 0.000 1.405 119 H CA -1.862 54.164 56.048 -0.036 0.000 1.224 119 H CB 1.055 30.795 29.762 -0.036 0.000 1.763 119 H HN 0.041 nan 8.280 nan 0.000 0.529 120 P HA -0.113 nan 4.420 nan 0.000 0.216 120 P C 1.819 179.172 177.300 0.087 0.000 1.150 120 P CA 1.240 64.338 63.100 -0.003 0.000 0.837 120 P CB 0.032 31.670 31.700 -0.103 0.000 0.786 121 G N -0.723 108.131 108.800 0.090 0.000 2.484 121 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 121 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 121 G C 1.402 176.392 174.900 0.150 0.000 1.130 121 G CA 0.313 45.472 45.100 0.099 0.000 0.784 121 G HN 0.243 nan 8.290 nan 0.000 0.543 122 N N -0.710 118.120 118.700 0.217 0.000 2.187 122 N HA 0.154 4.893 4.740 -0.000 0.000 0.212 122 N C -0.705 175.018 175.510 0.355 0.000 1.152 122 N CA -0.269 52.947 53.050 0.277 0.000 0.872 122 N CB 0.611 39.249 38.487 0.251 0.000 1.025 122 N HN 0.217 nan 8.380 nan 0.000 0.514 123 F N 0.868 120.889 119.950 0.119 0.000 2.623 123 F HA 0.467 4.993 4.527 -0.001 0.000 0.361 123 F C 0.938 176.810 175.800 0.121 0.000 1.469 123 F CA -0.983 57.093 58.000 0.127 0.000 1.126 123 F CB 0.035 39.126 39.000 0.153 0.000 1.221 123 F HN -0.188 nan 8.300 nan 0.000 0.536 124 G N 0.435 109.251 108.800 0.027 0.000 2.570 124 G HA2 0.341 4.301 3.960 -0.000 0.000 0.276 124 G HA3 0.341 4.301 3.960 -0.000 0.000 0.276 124 G C 1.123 175.941 174.900 -0.135 0.000 1.346 124 G CA 0.029 45.121 45.100 -0.014 0.000 1.034 124 G HN 0.481 nan 8.290 nan 0.000 0.512 125 A N -0.711 122.058 122.820 -0.084 0.000 1.908 125 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 125 A C 2.012 179.507 177.584 -0.147 0.000 1.181 125 A CA 2.302 54.271 52.037 -0.113 0.000 0.627 125 A CB -0.494 18.468 19.000 -0.062 0.000 0.818 125 A HN 0.516 nan 8.150 nan 0.000 0.445 126 D N -0.131 120.201 120.400 -0.112 0.000 2.144 126 D HA 0.004 4.644 4.640 -0.000 0.000 0.200 126 D C 2.198 178.412 176.300 -0.142 0.000 0.978 126 D CA 1.414 55.351 54.000 -0.105 0.000 0.833 126 D CB -0.377 40.382 40.800 -0.069 0.000 0.961 126 D HN 0.434 nan 8.370 nan 0.000 0.470 127 A N 0.664 123.378 122.820 -0.176 0.000 1.929 127 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 127 A C 2.131 179.461 177.584 -0.422 0.000 1.176 127 A CA 1.499 53.421 52.037 -0.192 0.000 0.628 127 A CB -0.610 18.339 19.000 -0.085 0.000 0.816 127 A HN 0.217 nan 8.150 nan 0.000 0.444 128 Q N -0.492 118.852 119.800 -0.760 0.000 2.124 128 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 128 Q C 1.991 177.825 176.000 -0.277 0.000 0.977 128 Q CA 1.568 56.890 55.803 -0.802 0.000 0.850 128 Q CB -0.496 27.820 28.738 -0.703 0.000 0.901 128 Q HN 0.570 nan 8.270 nan 0.000 0.429 129 G N 0.153 108.831 108.800 -0.204 0.000 2.422 129 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 129 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 129 G C 1.416 176.249 174.900 -0.112 0.000 1.146 129 G CA 0.790 45.819 45.100 -0.119 0.000 0.769 129 G HN 0.486 nan 8.290 nan 0.000 0.547 130 A N 0.216 122.959 122.820 -0.127 0.000 1.898 130 A HA 0.086 4.405 4.320 -0.000 0.000 0.216 130 A C 2.296 179.812 177.584 -0.113 0.000 1.181 130 A CA 2.120 54.072 52.037 -0.142 0.000 0.620 130 A CB -0.358 18.563 19.000 -0.130 0.000 0.819 130 A HN 0.373 nan 8.150 nan 0.000 0.442 131 M N 0.773 120.363 119.600 -0.017 0.000 2.067 131 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 131 M C 1.755 178.086 176.300 0.051 0.000 1.069 131 M CA 2.350 57.702 55.300 0.086 0.000 1.117 131 M CB -0.901 31.899 32.600 0.335 0.000 1.334 131 M HN 0.509 nan 8.290 nan 0.000 0.407 132 N N -0.140 118.588 118.700 0.047 0.000 2.094 132 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 132 N C 1.523 177.033 175.510 -0.000 0.000 1.023 132 N CA 1.988 55.063 53.050 0.042 0.000 0.857 132 N CB -0.126 38.375 38.487 0.023 0.000 1.013 132 N HN 0.482 nan 8.380 nan 0.000 0.426 133 K N -0.475 119.890 120.400 -0.059 0.000 2.057 133 K HA -0.014 4.305 4.320 -0.000 0.000 0.206 133 K C 2.050 178.593 176.600 -0.094 0.000 1.050 133 K CA 1.145 57.379 56.287 -0.089 0.000 0.935 133 K CB -0.223 32.180 32.500 -0.161 0.000 0.715 133 K HN 0.296 nan 8.250 nan 0.000 0.439 134 A N 1.328 124.060 122.820 -0.146 0.000 1.902 134 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 134 A C 2.067 179.687 177.584 0.060 0.000 1.181 134 A CA 1.254 53.226 52.037 -0.107 0.000 0.623 134 A CB -0.553 18.364 19.000 -0.138 0.000 0.818 134 A HN 0.160 nan 8.150 nan 0.000 0.443 135 L N -0.857 120.404 121.223 0.063 0.000 2.156 135 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 135 L C 2.496 179.467 176.870 0.169 0.000 1.095 135 L CA 1.057 55.980 54.840 0.138 0.000 0.770 135 L CB -0.539 41.590 42.059 0.118 0.000 0.914 135 L HN 0.462 nan 8.230 nan 0.000 0.439 136 E N 0.194 120.448 120.200 0.089 0.000 2.110 136 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 136 E C 2.113 178.747 176.600 0.056 0.000 0.988 136 E CA 1.057 57.490 56.400 0.056 0.000 0.804 136 E CB -0.104 29.609 29.700 0.021 0.000 0.745 136 E HN 0.267 nan 8.360 nan 0.000 0.458 137 L N 0.731 122.004 121.223 0.083 0.000 2.017 137 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 137 L C 2.178 179.139 176.870 0.152 0.000 1.073 137 L CA 1.570 56.480 54.840 0.117 0.000 0.745 137 L CB -0.652 41.510 42.059 0.171 0.000 0.894 137 L HN 0.063 nan 8.230 nan 0.000 0.432 138 F N 0.517 120.484 119.950 0.027 0.000 2.095 138 F HA -0.222 4.306 4.527 0.001 0.000 0.298 138 F C 2.568 178.308 175.800 -0.100 0.000 1.104 138 F CA 1.831 59.782 58.000 -0.081 0.000 1.232 138 F CB -0.365 38.581 39.000 -0.089 0.000 0.987 138 F HN 0.022 nan 8.300 nan 0.000 0.475 139 R N 0.248 120.643 120.500 -0.175 0.000 2.096 139 R HA -0.174 4.165 4.340 -0.000 0.000 0.235 139 R C 2.359 178.487 176.300 -0.287 0.000 1.127 139 R CA 1.617 57.530 56.100 -0.311 0.000 0.968 139 R CB -0.373 29.870 30.300 -0.094 0.000 0.861 139 R HN 0.338 nan 8.270 nan 0.000 0.440 140 K N 0.755 121.060 120.400 -0.160 0.000 2.025 140 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 140 K C 1.285 177.800 176.600 -0.141 0.000 1.049 140 K CA 1.881 58.096 56.287 -0.120 0.000 0.933 140 K CB 0.065 32.535 32.500 -0.049 0.000 0.714 140 K HN -0.052 nan 8.250 nan 0.000 0.438 141 D N 0.825 121.146 120.400 -0.131 0.000 2.097 141 D HA -0.131 4.508 4.640 -0.000 0.000 0.195 141 D C 1.908 178.074 176.300 -0.223 0.000 0.989 141 D CA 0.871 54.811 54.000 -0.100 0.000 0.827 141 D CB -0.060 40.765 40.800 0.042 0.000 0.966 141 D HN 0.167 nan 8.370 nan 0.000 0.456 142 I N 1.105 121.408 120.570 -0.444 0.000 2.208 142 I HA -0.212 3.957 4.170 -0.000 0.000 0.245 142 I C 2.334 178.143 176.117 -0.513 0.000 1.097 142 I CA 0.805 61.779 61.300 -0.544 0.000 1.363 142 I CB -1.125 36.344 38.000 -0.885 0.000 1.051 142 I HN -0.100 nan 8.210 nan 0.000 0.413 143 A N 0.569 123.121 122.820 -0.446 0.000 1.972 143 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 143 A C 2.502 180.014 177.584 -0.119 0.000 1.169 143 A CA 1.732 53.579 52.037 -0.316 0.000 0.635 143 A CB -0.561 18.310 19.000 -0.216 0.000 0.810 143 A HN 0.425 nan 8.150 nan 0.000 0.446 144 A N -0.891 121.871 122.820 -0.097 0.000 1.970 144 A HA -0.004 4.315 4.320 -0.000 0.000 0.216 144 A C 2.033 179.627 177.584 0.016 0.000 1.170 144 A CA 1.553 53.573 52.037 -0.028 0.000 0.645 144 A CB -0.202 18.782 19.000 -0.027 0.000 0.816 144 A HN 0.266 nan 8.150 nan 0.000 0.447 145 K N -0.826 119.579 120.400 0.009 0.000 2.062 145 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 145 K C 1.702 178.415 176.600 0.189 0.000 1.051 145 K CA 0.951 57.281 56.287 0.072 0.000 0.941 145 K CB -0.710 31.820 32.500 0.050 0.000 0.719 145 K HN 0.531 nan 8.250 nan 0.000 0.440 146 Y N 1.484 121.793 120.300 0.015 0.000 2.165 146 Y HA -0.199 4.350 4.550 -0.002 0.000 0.286 146 Y C 2.350 178.283 175.900 0.055 0.000 1.155 146 Y CA 1.177 59.323 58.100 0.077 0.000 1.164 146 Y CB -0.524 37.993 38.460 0.094 0.000 0.978 146 Y HN 0.076 nan 8.280 nan 0.000 0.513 147 K N 0.404 120.913 120.400 0.182 0.000 2.097 147 K HA -0.161 4.158 4.320 -0.000 0.000 0.205 147 K C 1.848 178.486 176.600 0.064 0.000 1.050 147 K CA 1.547 57.885 56.287 0.084 0.000 0.938 147 K CB -0.063 32.462 32.500 0.041 0.000 0.718 147 K HN 0.308 nan 8.250 nan 0.000 0.442 148 E N 0.151 120.391 120.200 0.068 0.000 2.150 148 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 148 E C 1.589 178.218 176.600 0.049 0.000 0.985 148 E CA 0.874 57.303 56.400 0.049 0.000 0.814 148 E CB 0.067 29.794 29.700 0.046 0.000 0.752 148 E HN 0.318 nan 8.360 nan 0.000 0.466 149 L N -0.688 120.576 121.223 0.068 0.000 2.554 149 L HA 0.116 4.456 4.340 -0.000 0.000 0.226 149 L C 1.345 178.235 176.870 0.034 0.000 1.137 149 L CA 0.431 55.299 54.840 0.046 0.000 0.863 149 L CB 0.142 42.232 42.059 0.051 0.000 0.985 149 L HN 0.305 nan 8.230 nan 0.000 0.451 150 G N -0.674 108.155 108.800 0.049 0.000 2.141 150 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.231 150 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.231 150 G C -0.162 174.785 174.900 0.078 0.000 0.984 150 G CA -0.235 44.890 45.100 0.042 0.000 0.660 150 G HN 0.260 nan 8.290 nan 0.000 0.525 151 Y N 1.063 121.309 120.300 -0.089 0.000 2.335 151 Y HA 0.580 5.132 4.550 0.003 0.000 0.338 151 Y C 1.120 176.972 175.900 -0.080 0.000 0.977 151 Y CA 0.243 58.254 58.100 -0.148 0.000 1.114 151 Y CB 0.944 39.201 38.460 -0.338 0.000 1.182 151 Y HN 0.476 nan 8.280 nan 0.000 0.463 152 Q N 3.015 122.521 119.800 -0.490 0.000 2.102 152 Q HA -0.291 4.049 4.340 -0.000 0.000 0.357 152 Q C 0.008 175.895 176.000 -0.188 0.000 1.653 152 Q CA 2.359 57.883 55.803 -0.466 0.000 0.907 152 Q CB -1.501 26.795 28.738 -0.737 0.000 1.812 152 Q HN 1.213 nan 8.270 nan 0.000 0.795 153 G N 0.000 108.737 108.800 -0.105 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925