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 1mlo_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTIL 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 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 1 V N 1.872 121.785 119.914 -0.001 0.000 2.623 1 V HA 0.548 4.668 4.120 -0.001 0.000 0.304 1 V C -0.797 175.287 176.094 -0.017 0.000 1.054 1 V CA -0.614 61.699 62.300 0.021 0.000 0.882 1 V CB 1.848 33.687 31.823 0.028 0.000 1.002 1 V HN 0.703 nan 8.190 nan 0.000 0.424 2 L N 3.663 124.866 121.223 -0.033 0.000 2.399 2 L HA 0.557 4.896 4.340 -0.001 0.000 0.266 2 L C 1.009 177.832 176.870 -0.078 0.000 1.114 2 L CA 0.759 55.457 54.840 -0.237 0.000 0.804 2 L CB 1.771 43.314 42.059 -0.861 0.000 1.146 2 L HN 0.943 nan 8.230 nan 0.000 0.451 3 S N 0.577 116.220 115.700 -0.095 0.000 2.641 3 S HA 0.155 4.624 4.470 -0.001 0.000 0.261 3 S C 0.933 175.596 174.600 0.105 0.000 1.257 3 S CA -0.115 58.096 58.200 0.018 0.000 0.983 3 S CB 0.737 63.932 63.200 -0.009 0.000 0.990 3 S HN 0.628 nan 8.310 nan 0.000 0.572 4 E N 0.817 121.112 120.200 0.159 0.000 2.150 4 E HA 0.041 4.391 4.350 -0.001 0.000 0.193 4 E C 1.974 178.666 176.600 0.152 0.000 0.985 4 E CA 1.592 58.127 56.400 0.224 0.000 0.814 4 E CB -1.137 28.651 29.700 0.147 0.000 0.752 4 E HN 0.824 nan 8.360 nan 0.000 0.466 5 G N 0.150 108.991 108.800 0.067 0.000 2.432 5 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 5 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 5 G C 1.401 176.305 174.900 0.006 0.000 1.135 5 G CA 0.777 45.897 45.100 0.034 0.000 0.767 5 G HN 0.338 nan 8.290 nan 0.000 0.550 6 E N -0.409 119.756 120.200 -0.057 0.000 2.046 6 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 6 E C 2.196 178.709 176.600 -0.145 0.000 0.982 6 E CA 0.627 56.933 56.400 -0.157 0.000 0.800 6 E CB -0.203 29.321 29.700 -0.294 0.000 0.756 6 E HN 0.671 nan 8.360 nan 0.000 0.449 7 W N 1.491 122.800 121.300 0.015 0.000 2.342 7 W HA -0.215 4.445 4.660 -0.000 0.000 0.297 7 W C 2.585 179.127 176.519 0.038 0.000 1.213 7 W CA 0.440 57.796 57.345 0.018 0.000 1.251 7 W CB 0.008 29.474 29.460 0.011 0.000 1.136 7 W HN 0.099 nan 8.180 nan 0.000 0.526 8 Q N 0.202 120.147 119.800 0.241 0.000 2.050 8 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 8 Q C 2.266 178.373 176.000 0.179 0.000 0.980 8 Q CA 1.430 57.343 55.803 0.184 0.000 0.840 8 Q CB -1.120 27.686 28.738 0.114 0.000 0.898 8 Q HN 0.444 nan 8.270 nan 0.000 0.424 9 L N -0.069 121.226 121.223 0.121 0.000 2.079 9 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 9 L C 2.398 179.383 176.870 0.192 0.000 1.081 9 L CA 0.772 55.689 54.840 0.128 0.000 0.752 9 L CB -0.458 41.630 42.059 0.048 0.000 0.896 9 L HN 0.040 nan 8.230 nan 0.000 0.433 10 V N -0.231 119.787 119.914 0.172 0.000 2.453 10 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 10 V C 2.127 178.377 176.094 0.260 0.000 1.048 10 V CA 1.299 63.721 62.300 0.205 0.000 1.049 10 V CB -0.155 31.759 31.823 0.152 0.000 0.672 10 V HN 0.360 nan 8.190 nan 0.000 0.457 11 L N -0.702 120.680 121.223 0.264 0.000 2.492 11 L HA -0.006 4.333 4.340 -0.001 0.000 0.223 11 L C 2.316 179.321 176.870 0.225 0.000 1.132 11 L CA 0.755 55.742 54.840 0.245 0.000 0.850 11 L CB -0.524 41.654 42.059 0.198 0.000 0.966 11 L HN 0.450 nan 8.230 nan 0.000 0.454 12 H N -0.703 118.450 119.070 0.137 0.000 2.415 12 H HA -0.059 4.496 4.556 -0.001 0.000 0.297 12 H C 1.997 177.360 175.328 0.059 0.000 1.048 12 H CA 1.287 57.388 56.048 0.089 0.000 1.365 12 H CB 0.349 30.157 29.762 0.076 0.000 1.421 12 H HN 0.017 nan 8.280 nan 0.000 0.533 13 V N 0.287 120.234 119.914 0.054 0.000 2.951 13 V HA -0.086 4.034 4.120 -0.001 0.000 0.255 13 V C 1.864 177.860 176.094 -0.163 0.000 1.088 13 V CA 1.032 63.275 62.300 -0.094 0.000 1.109 13 V CB -0.484 31.412 31.823 0.122 0.000 0.724 13 V HN 0.679 nan 8.190 nan 0.000 0.471 14 W N 0.415 121.616 121.300 -0.164 0.000 2.436 14 W HA -0.100 4.560 4.660 -0.000 0.000 0.284 14 W C 2.192 178.578 176.519 -0.221 0.000 1.225 14 W CA 1.267 58.503 57.345 -0.182 0.000 1.271 14 W CB -0.115 29.296 29.460 -0.081 0.000 1.114 14 W HN 0.394 nan 8.180 nan 0.000 0.559 15 A N 0.755 123.520 122.820 -0.091 0.000 2.019 15 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 15 A C 1.925 179.330 177.584 -0.300 0.000 1.164 15 A CA 1.388 53.327 52.037 -0.163 0.000 0.644 15 A CB -0.454 18.477 19.000 -0.115 0.000 0.805 15 A HN 0.060 nan 8.150 nan 0.000 0.449 16 K N -0.336 119.815 120.400 -0.415 0.000 2.076 16 K HA 0.025 4.345 4.320 -0.001 0.000 0.204 16 K C 1.953 178.243 176.600 -0.517 0.000 1.051 16 K CA 1.135 57.167 56.287 -0.424 0.000 0.949 16 K CB -1.112 31.031 32.500 -0.595 0.000 0.726 16 K HN 0.317 nan 8.250 nan 0.000 0.443 17 V N 2.226 121.626 119.914 -0.857 0.000 2.332 17 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 17 V C 1.900 177.436 176.094 -0.929 0.000 1.055 17 V CA 1.759 63.287 62.300 -1.286 0.000 1.038 17 V CB -0.494 30.403 31.823 -1.543 0.000 0.651 17 V HN 0.395 nan 8.190 nan 0.000 0.450 18 E N -0.105 119.665 120.200 -0.717 0.000 2.472 18 E HA -0.064 4.286 4.350 -0.001 0.000 0.200 18 E C 2.091 178.554 176.600 -0.229 0.000 1.046 18 E CA 0.742 56.892 56.400 -0.416 0.000 0.871 18 E CB -0.164 29.367 29.700 -0.282 0.000 0.806 18 E HN 0.643 nan 8.360 nan 0.000 0.533 19 A N 1.201 123.899 122.820 -0.203 0.000 2.067 19 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 19 A C 0.980 178.536 177.584 -0.047 0.000 1.156 19 A CA 0.753 52.734 52.037 -0.093 0.000 0.683 19 A CB 0.395 19.365 19.000 -0.051 0.000 0.808 19 A HN 0.064 nan 8.150 nan 0.000 0.455 20 D N -0.955 119.428 120.400 -0.028 0.000 2.517 20 D HA 0.340 4.979 4.640 -0.001 0.000 0.263 20 D C 0.617 176.970 176.300 0.089 0.000 1.233 20 D CA -0.242 53.792 54.000 0.058 0.000 0.849 20 D CB 0.671 41.543 40.800 0.121 0.000 1.261 20 D HN -0.108 nan 8.370 nan 0.000 0.516 21 V N 1.783 121.677 119.914 -0.033 0.000 2.453 21 V HA -0.082 4.038 4.120 -0.001 0.000 0.247 21 V C 2.515 178.610 176.094 0.002 0.000 1.048 21 V CA 1.937 64.199 62.300 -0.063 0.000 1.049 21 V CB -0.524 31.249 31.823 -0.084 0.000 0.672 21 V HN 0.548 nan 8.190 nan 0.000 0.457 22 A N 0.682 123.503 122.820 0.002 0.000 1.930 22 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 22 A C 2.395 179.971 177.584 -0.014 0.000 1.175 22 A CA 1.796 53.830 52.037 -0.005 0.000 0.627 22 A CB -1.086 17.909 19.000 -0.008 0.000 0.815 22 A HN 0.504 nan 8.150 nan 0.000 0.443 23 G N -1.117 107.674 108.800 -0.014 0.000 2.404 23 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.215 23 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.215 23 G C 1.380 176.214 174.900 -0.111 0.000 1.174 23 G CA 1.239 46.292 45.100 -0.077 0.000 0.780 23 G HN 0.667 nan 8.290 nan 0.000 0.537 24 H N 0.158 119.169 119.070 -0.098 0.000 2.353 24 H HA 0.034 4.590 4.556 -0.001 0.000 0.300 24 H C 2.815 178.088 175.328 -0.092 0.000 1.090 24 H CA 1.350 57.336 56.048 -0.104 0.000 1.327 24 H CB -0.309 29.360 29.762 -0.155 0.000 1.383 24 H HN 0.362 nan 8.280 nan 0.000 0.508 25 G N -0.201 108.621 108.800 0.036 0.000 2.422 25 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 25 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 25 G C 1.593 176.458 174.900 -0.058 0.000 1.140 25 G CA 0.660 45.754 45.100 -0.011 0.000 0.775 25 G HN 0.396 nan 8.290 nan 0.000 0.545 26 Q N -0.007 119.752 119.800 -0.068 0.000 2.016 26 Q HA -0.120 4.220 4.340 -0.001 0.000 0.200 26 Q C 2.136 178.070 176.000 -0.110 0.000 0.978 26 Q CA 1.640 57.383 55.803 -0.099 0.000 0.833 26 Q CB -0.070 28.615 28.738 -0.088 0.000 0.895 26 Q HN 0.308 nan 8.270 nan 0.000 0.427 27 D N 0.252 120.590 120.400 -0.102 0.000 2.133 27 D HA -0.186 4.454 4.640 -0.001 0.000 0.195 27 D C 1.781 178.032 176.300 -0.082 0.000 0.997 27 D CA 1.164 55.107 54.000 -0.095 0.000 0.840 27 D CB -0.181 40.551 40.800 -0.113 0.000 0.947 27 D HN 0.317 nan 8.370 nan 0.000 0.452 28 I N 0.224 120.753 120.570 -0.068 0.000 2.142 28 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 28 I C 2.419 178.436 176.117 -0.167 0.000 1.078 28 I CA 0.742 62.005 61.300 -0.062 0.000 1.343 28 I CB -0.128 37.866 38.000 -0.010 0.000 1.046 28 I HN 0.014 nan 8.210 nan 0.000 0.405 29 L N 0.142 121.215 121.223 -0.251 0.000 2.083 29 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 29 L C 2.481 178.974 176.870 -0.628 0.000 1.083 29 L CA 1.496 56.001 54.840 -0.559 0.000 0.752 29 L CB -0.347 41.416 42.059 -0.494 0.000 0.899 29 L HN 0.261 nan 8.230 nan 0.000 0.433 30 I N -0.802 119.605 120.570 -0.272 0.000 2.286 30 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 30 I C 2.746 178.797 176.117 -0.109 0.000 1.104 30 I CA 0.602 61.835 61.300 -0.112 0.000 1.397 30 I CB -0.225 37.733 38.000 -0.070 0.000 1.072 30 I HN 0.205 nan 8.210 nan 0.000 0.417 31 R N 1.454 121.875 120.500 -0.132 0.000 2.105 31 R HA -0.200 4.139 4.340 -0.001 0.000 0.239 31 R C 2.061 178.293 176.300 -0.113 0.000 1.135 31 R CA 1.789 57.810 56.100 -0.131 0.000 0.967 31 R CB -1.139 29.101 30.300 -0.100 0.000 0.861 31 R HN 0.319 nan 8.270 nan 0.000 0.442 32 L N -0.301 120.833 121.223 -0.148 0.000 2.027 32 L HA -0.021 4.319 4.340 -0.001 0.000 0.206 32 L C 1.904 178.802 176.870 0.048 0.000 1.074 32 L CA 1.750 56.545 54.840 -0.076 0.000 0.745 32 L CB -0.681 41.251 42.059 -0.211 0.000 0.898 32 L HN 0.078 nan 8.230 nan 0.000 0.433 33 F N 0.208 120.146 119.950 -0.020 0.000 2.293 33 F HA -0.088 4.438 4.527 -0.001 0.000 0.300 33 F C 2.361 178.115 175.800 -0.076 0.000 1.086 33 F CA 0.926 58.903 58.000 -0.040 0.000 1.375 33 F CB -0.983 37.978 39.000 -0.065 0.000 1.045 33 F HN 0.129 nan 8.300 nan 0.000 0.516 34 K N -0.401 120.047 120.400 0.080 0.000 2.044 34 K HA -0.038 4.282 4.320 -0.001 0.000 0.204 34 K C 2.304 178.833 176.600 -0.119 0.000 1.049 34 K CA 1.281 57.551 56.287 -0.028 0.000 0.945 34 K CB -0.357 32.104 32.500 -0.065 0.000 0.724 34 K HN 0.061 nan 8.250 nan 0.000 0.440 35 S N 0.125 115.711 115.700 -0.189 0.000 2.356 35 S HA -0.081 4.389 4.470 -0.001 0.000 0.223 35 S C 0.567 174.762 174.600 -0.676 0.000 1.032 35 S CA 0.947 58.888 58.200 -0.431 0.000 1.005 35 S CB -0.108 62.817 63.200 -0.458 0.000 0.867 35 S HN 0.330 nan 8.310 nan 0.000 0.449 36 H N -0.074 118.884 119.070 -0.187 0.000 2.675 36 H HA 0.264 4.820 4.556 -0.001 0.000 0.258 36 H C -2.350 172.935 175.328 -0.072 0.000 1.271 36 H CA -1.772 54.129 56.048 -0.245 0.000 1.462 36 H CB 1.078 30.513 29.762 -0.546 0.000 1.467 36 H HN 0.197 nan 8.280 nan 0.000 0.501 37 P HA -0.153 nan 4.420 nan 0.000 0.223 37 P C 1.738 179.068 177.300 0.051 0.000 1.151 37 P CA 0.881 64.003 63.100 0.037 0.000 0.787 37 P CB 0.420 32.116 31.700 -0.007 0.000 0.788 38 E N 0.140 120.378 120.200 0.064 0.000 2.204 38 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 38 E C 1.347 177.991 176.600 0.073 0.000 0.990 38 E CA 1.995 58.453 56.400 0.096 0.000 0.821 38 E CB -1.665 28.136 29.700 0.168 0.000 0.750 38 E HN 0.304 nan 8.360 nan 0.000 0.477 39 T N -0.540 114.011 114.554 -0.005 0.000 3.007 39 T HA -0.082 4.268 4.350 -0.001 0.000 0.270 39 T C 1.871 176.766 174.700 0.324 0.000 1.107 39 T CA 0.811 62.925 62.100 0.023 0.000 1.118 39 T CB -0.245 68.670 68.868 0.079 0.000 0.889 39 T HN 0.117 nan 8.240 nan 0.000 0.506 40 L N 1.446 122.760 121.223 0.152 0.000 2.201 40 L HA 0.151 4.490 4.340 -0.001 0.000 0.212 40 L C 2.286 179.205 176.870 0.080 0.000 1.105 40 L CA 1.444 56.219 54.840 -0.109 0.000 0.775 40 L CB -0.779 41.033 42.059 -0.412 0.000 0.913 40 L HN 0.293 nan 8.230 nan 0.000 0.440 41 E N -0.660 119.606 120.200 0.110 0.000 2.204 41 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 41 E C 1.604 178.284 176.600 0.133 0.000 0.990 41 E CA 0.604 57.070 56.400 0.109 0.000 0.821 41 E CB 0.005 29.776 29.700 0.118 0.000 0.750 41 E HN 0.406 nan 8.360 nan 0.000 0.477 42 K N 0.196 120.706 120.400 0.184 0.000 2.439 42 K HA -0.010 4.310 4.320 -0.001 0.000 0.197 42 K C 0.063 176.585 176.600 -0.131 0.000 1.041 42 K CA 0.455 56.763 56.287 0.036 0.000 0.970 42 K CB 0.030 32.543 32.500 0.022 0.000 0.773 42 K HN 0.065 nan 8.250 nan 0.000 0.479 43 F N 1.523 121.470 119.950 -0.005 0.000 2.303 43 F HA 0.122 4.648 4.527 -0.001 0.000 0.368 43 F C 0.957 176.652 175.800 -0.176 0.000 1.105 43 F CA -0.700 57.218 58.000 -0.137 0.000 1.153 43 F CB 1.008 39.936 39.000 -0.120 0.000 1.362 43 F HN -0.160 nan 8.300 nan 0.000 0.511 44 D N 0.958 121.336 120.400 -0.037 0.000 2.309 44 D HA -0.138 4.502 4.640 -0.001 0.000 0.212 44 D C 2.270 178.527 176.300 -0.071 0.000 0.968 44 D CA 0.958 54.936 54.000 -0.037 0.000 0.882 44 D CB 0.021 40.792 40.800 -0.049 0.000 0.918 44 D HN 0.450 nan 8.370 nan 0.000 0.503 45 R N -0.797 119.576 120.500 -0.210 0.000 2.119 45 R HA -0.023 4.317 4.340 -0.001 0.000 0.222 45 R C 0.922 177.074 176.300 -0.247 0.000 1.088 45 R CA 0.840 56.737 56.100 -0.339 0.000 0.984 45 R CB 0.082 29.997 30.300 -0.642 0.000 0.884 45 R HN 0.072 nan 8.270 nan 0.000 0.447 46 F N -0.126 119.903 119.950 0.131 0.000 2.724 46 F HA 0.323 4.849 4.527 -0.001 0.000 0.306 46 F C 1.645 177.376 175.800 -0.114 0.000 1.100 46 F CA -0.474 57.523 58.000 -0.006 0.000 1.255 46 F CB -0.151 38.716 39.000 -0.221 0.000 1.072 46 F HN -0.152 nan 8.300 nan 0.000 0.589 47 K N 0.623 121.090 120.400 0.113 0.000 2.148 47 K HA -0.281 4.039 4.320 -0.001 0.000 0.213 47 K C 2.154 178.746 176.600 -0.013 0.000 1.050 47 K CA 2.264 58.575 56.287 0.040 0.000 0.932 47 K CB -0.276 32.275 32.500 0.084 0.000 0.717 47 K HN 0.415 nan 8.250 nan 0.000 0.462 48 H N -0.102 118.964 119.070 -0.006 0.000 2.495 48 H HA 0.002 4.557 4.556 -0.001 0.000 0.287 48 H C 0.387 175.708 175.328 -0.012 0.000 1.033 48 H CA 0.217 56.261 56.048 -0.007 0.000 1.307 48 H CB -0.973 28.791 29.762 0.004 0.000 1.401 48 H HN 0.104 nan 8.280 nan 0.000 0.555 49 L N 2.030 122.781 121.223 -0.787 0.000 2.584 49 L HA -0.033 4.306 4.340 -0.001 0.000 0.272 49 L C 1.135 177.856 176.870 -0.249 0.000 1.195 49 L CA 0.366 54.915 54.840 -0.486 0.000 0.920 49 L CB 0.521 42.343 42.059 -0.395 0.000 1.173 49 L HN 0.191 nan 8.230 nan 0.000 0.489 50 K N 0.940 121.246 120.400 -0.157 0.000 2.276 50 K HA 0.064 4.384 4.320 -0.001 0.000 0.198 50 K C 0.792 177.346 176.600 -0.076 0.000 1.052 50 K CA 0.550 56.779 56.287 -0.096 0.000 0.984 50 K CB 0.419 32.885 32.500 -0.056 0.000 0.836 50 K HN 0.792 nan 8.250 nan 0.000 0.490 51 T N -2.387 112.123 114.554 -0.072 0.000 2.910 51 T HA 0.211 4.561 4.350 -0.001 0.000 0.287 51 T C 0.839 175.506 174.700 -0.055 0.000 1.050 51 T CA -0.888 61.179 62.100 -0.054 0.000 1.011 51 T CB 2.116 70.960 68.868 -0.041 0.000 1.195 51 T HN 0.081 nan 8.240 nan 0.000 0.540 52 E N 0.036 120.211 120.200 -0.042 0.000 2.152 52 E HA -0.015 4.334 4.350 -0.001 0.000 0.192 52 E C 2.136 178.711 176.600 -0.042 0.000 0.983 52 E CA 0.982 57.360 56.400 -0.038 0.000 0.818 52 E CB -0.483 29.196 29.700 -0.035 0.000 0.758 52 E HN 0.745 nan 8.360 nan 0.000 0.467 53 A N 0.968 123.765 122.820 -0.039 0.000 1.930 53 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 53 A C 1.919 179.480 177.584 -0.039 0.000 1.175 53 A CA 1.344 53.360 52.037 -0.035 0.000 0.627 53 A CB -0.370 18.613 19.000 -0.028 0.000 0.815 53 A HN 0.295 nan 8.150 nan 0.000 0.443 54 E N -0.662 119.510 120.200 -0.046 0.000 2.077 54 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 54 E C 2.070 178.631 176.600 -0.065 0.000 0.989 54 E CA 1.395 57.765 56.400 -0.051 0.000 0.800 54 E CB -0.246 29.412 29.700 -0.070 0.000 0.746 54 E HN 0.643 nan 8.360 nan 0.000 0.452 55 M N 0.386 119.939 119.600 -0.078 0.000 2.108 55 M HA -0.218 4.262 4.480 -0.001 0.000 0.261 55 M C 2.156 178.408 176.300 -0.080 0.000 1.066 55 M CA 1.538 56.785 55.300 -0.088 0.000 1.107 55 M CB -0.117 32.452 32.600 -0.052 0.000 1.356 55 M HN -0.095 nan 8.290 nan 0.000 0.406 56 K N -0.197 120.166 120.400 -0.061 0.000 2.211 56 K HA -0.041 4.278 4.320 -0.001 0.000 0.203 56 K C 1.701 178.272 176.600 -0.049 0.000 1.050 56 K CA 1.205 57.458 56.287 -0.057 0.000 0.945 56 K CB -0.044 32.427 32.500 -0.048 0.000 0.732 56 K HN 0.307 nan 8.250 nan 0.000 0.451 57 A N 0.229 123.026 122.820 -0.040 0.000 2.195 57 A HA 0.053 4.373 4.320 -0.001 0.000 0.210 57 A C 0.855 178.430 177.584 -0.016 0.000 1.165 57 A CA -0.054 51.969 52.037 -0.024 0.000 0.806 57 A CB 0.214 19.206 19.000 -0.013 0.000 0.847 57 A HN 0.139 nan 8.150 nan 0.000 0.482 58 S N 0.169 115.851 115.700 -0.030 0.000 2.465 58 S HA 0.150 4.620 4.470 -0.001 0.000 0.280 58 S C 0.932 175.524 174.600 -0.014 0.000 1.232 58 S CA -0.087 58.106 58.200 -0.011 0.000 1.066 58 S CB 0.673 63.848 63.200 -0.042 0.000 0.929 58 S HN 0.448 nan 8.310 nan 0.000 0.494 59 E N 3.871 124.084 120.200 0.022 0.000 2.106 59 E HA -0.080 4.269 4.350 -0.001 0.000 0.192 59 E C 1.278 177.906 176.600 0.047 0.000 0.984 59 E CA 1.499 57.915 56.400 0.026 0.000 0.806 59 E CB -0.112 29.611 29.700 0.038 0.000 0.750 59 E HN 0.844 nan 8.360 nan 0.000 0.458 60 D N -0.283 120.176 120.400 0.097 0.000 2.106 60 D HA -0.187 4.453 4.640 -0.001 0.000 0.191 60 D C 1.935 178.312 176.300 0.127 0.000 0.997 60 D CA 1.157 55.271 54.000 0.190 0.000 0.834 60 D CB -0.184 40.818 40.800 0.336 0.000 0.956 60 D HN 0.209 nan 8.370 nan 0.000 0.448 61 L N 0.253 121.385 121.223 -0.152 0.000 2.081 61 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 61 L C 2.146 178.901 176.870 -0.191 0.000 1.080 61 L CA 1.587 56.100 54.840 -0.545 0.000 0.754 61 L CB -0.194 41.475 42.059 -0.650 0.000 0.893 61 L HN -0.005 nan 8.230 nan 0.000 0.433 62 K N -0.138 120.209 120.400 -0.088 0.000 2.103 62 K HA -0.166 4.154 4.320 -0.001 0.000 0.204 62 K C 2.042 178.651 176.600 0.015 0.000 1.052 62 K CA 1.217 57.478 56.287 -0.042 0.000 0.945 62 K CB 0.036 32.517 32.500 -0.031 0.000 0.722 62 K HN 0.279 nan 8.250 nan 0.000 0.443 63 K N -0.722 119.717 120.400 0.064 0.000 2.057 63 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 63 K C 2.164 178.853 176.600 0.148 0.000 1.049 63 K CA 1.712 58.061 56.287 0.104 0.000 0.931 63 K CB -0.324 32.259 32.500 0.138 0.000 0.714 63 K HN 0.324 nan 8.250 nan 0.000 0.440 64 H N 0.393 119.532 119.070 0.116 0.000 2.428 64 H HA -0.003 4.553 4.556 -0.001 0.000 0.296 64 H C 2.029 177.424 175.328 0.112 0.000 1.062 64 H CA 1.586 57.739 56.048 0.175 0.000 1.350 64 H CB -0.325 29.642 29.762 0.342 0.000 1.403 64 H HN 0.244 nan 8.280 nan 0.000 0.533 65 G N -0.144 108.666 108.800 0.017 0.000 2.440 65 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 65 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 65 G C 1.801 176.672 174.900 -0.048 0.000 1.154 65 G CA 1.136 46.208 45.100 -0.048 0.000 0.767 65 G HN 0.373 nan 8.290 nan 0.000 0.552 66 V N 0.899 120.802 119.914 -0.019 0.000 2.343 66 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 66 V C 3.162 179.249 176.094 -0.012 0.000 1.051 66 V CA 2.339 64.636 62.300 -0.005 0.000 1.036 66 V CB -0.897 30.933 31.823 0.012 0.000 0.654 66 V HN 0.391 nan 8.190 nan 0.000 0.451 67 T N 0.342 114.875 114.554 -0.035 0.000 2.720 67 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 67 T C 1.797 176.455 174.700 -0.070 0.000 1.037 67 T CA 1.904 63.978 62.100 -0.043 0.000 1.144 67 T CB -0.286 68.552 68.868 -0.051 0.000 0.864 67 T HN 0.345 nan 8.240 nan 0.000 0.444 68 I N 0.557 121.034 120.570 -0.155 0.000 2.142 68 I HA -0.127 4.043 4.170 -0.001 0.000 0.240 68 I C 2.287 178.411 176.117 0.013 0.000 1.078 68 I CA 1.305 62.562 61.300 -0.071 0.000 1.343 68 I CB -0.365 37.595 38.000 -0.067 0.000 1.046 68 I HN 0.204 nan 8.210 nan 0.000 0.405 69 L N -0.116 121.134 121.223 0.044 0.000 2.201 69 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 69 L C 2.553 179.536 176.870 0.188 0.000 1.105 69 L CA 1.206 56.141 54.840 0.158 0.000 0.775 69 L CB -0.824 41.298 42.059 0.105 0.000 0.913 69 L HN 0.285 nan 8.230 nan 0.000 0.440 70 T N 0.011 114.624 114.554 0.098 0.000 2.737 70 T HA -0.103 4.247 4.350 -0.001 0.000 0.265 70 T C 2.039 176.778 174.700 0.066 0.000 1.038 70 T CA 1.279 63.435 62.100 0.094 0.000 1.144 70 T CB -0.128 68.774 68.868 0.056 0.000 0.866 70 T HN 0.422 nan 8.240 nan 0.000 0.434 71 A N 1.085 123.927 122.820 0.036 0.000 1.972 71 A HA 0.013 4.333 4.320 -0.001 0.000 0.219 71 A C 2.210 179.757 177.584 -0.061 0.000 1.169 71 A CA 1.130 53.171 52.037 0.007 0.000 0.635 71 A CB -0.664 18.347 19.000 0.019 0.000 0.810 71 A HN 0.399 nan 8.150 nan 0.000 0.446 72 L N -0.149 121.017 121.223 -0.095 0.000 2.072 72 L HA 0.102 4.442 4.340 -0.001 0.000 0.205 72 L C 2.359 179.017 176.870 -0.353 0.000 1.079 72 L CA 2.102 56.776 54.840 -0.277 0.000 0.752 72 L CB -1.045 40.853 42.059 -0.269 0.000 0.906 72 L HN 0.273 nan 8.230 nan 0.000 0.436 73 G N -0.833 107.873 108.800 -0.156 0.000 2.418 73 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 73 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 73 G C 1.592 176.384 174.900 -0.179 0.000 1.158 73 G CA 0.744 45.714 45.100 -0.218 0.000 0.771 73 G HN 0.602 nan 8.290 nan 0.000 0.545 74 A N 0.335 123.112 122.820 -0.072 0.000 2.019 74 A HA 0.108 4.428 4.320 -0.001 0.000 0.219 74 A C 2.364 179.897 177.584 -0.085 0.000 1.164 74 A CA 1.087 53.090 52.037 -0.055 0.000 0.644 74 A CB -0.259 18.733 19.000 -0.013 0.000 0.805 74 A HN 0.408 nan 8.150 nan 0.000 0.449 75 I N -0.701 119.793 120.570 -0.126 0.000 2.333 75 I HA -0.175 3.995 4.170 -0.001 0.000 0.246 75 I C 2.288 178.335 176.117 -0.117 0.000 1.106 75 I CA 0.785 62.029 61.300 -0.093 0.000 1.411 75 I CB -0.217 37.686 38.000 -0.162 0.000 1.082 75 I HN 0.280 nan 8.210 nan 0.000 0.420 76 L N 0.513 121.591 121.223 -0.241 0.000 2.046 76 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 76 L C 2.290 179.011 176.870 -0.249 0.000 1.077 76 L CA 1.496 56.215 54.840 -0.203 0.000 0.747 76 L CB -0.552 41.255 42.059 -0.421 0.000 0.896 76 L HN 0.154 nan 8.230 nan 0.000 0.432 77 K N -0.298 119.965 120.400 -0.228 0.000 2.442 77 K HA -0.124 4.195 4.320 -0.001 0.000 0.198 77 K C 1.841 178.310 176.600 -0.218 0.000 1.044 77 K CA 0.561 56.738 56.287 -0.184 0.000 0.948 77 K CB 0.097 32.536 32.500 -0.102 0.000 0.762 77 K HN 0.075 nan 8.250 nan 0.000 0.472 78 K N 0.705 120.972 120.400 -0.222 0.000 2.296 78 K HA 0.002 4.321 4.320 -0.001 0.000 0.200 78 K C 0.257 176.636 176.600 -0.367 0.000 1.048 78 K CA 0.592 56.767 56.287 -0.188 0.000 0.966 78 K CB 0.136 32.591 32.500 -0.075 0.000 0.754 78 K HN 0.049 nan 8.250 nan 0.000 0.466 79 K N -0.891 119.030 120.400 -0.798 0.000 3.192 79 K HA -0.224 4.095 4.320 -0.001 0.000 0.278 79 K C 0.607 176.507 176.600 -1.168 0.000 1.164 79 K CA 0.302 55.515 56.287 -1.789 0.000 0.816 79 K CB -1.689 29.970 32.500 -1.402 0.000 1.256 79 K HN 0.458 nan 8.250 nan 0.000 0.497 80 G N -0.533 107.882 108.800 -0.643 0.000 2.278 80 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.210 80 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.210 80 G C -0.201 174.189 174.900 -0.850 0.000 1.000 80 G CA 0.061 44.858 45.100 -0.505 0.000 0.635 80 G HN 0.472 nan 8.290 nan 0.000 0.495 81 H N 1.633 120.481 119.070 -0.371 0.000 2.799 81 H HA 0.452 5.008 4.556 -0.000 0.000 0.225 81 H C 1.381 176.593 175.328 -0.195 0.000 1.904 81 H CA 0.486 56.376 56.048 -0.264 0.000 1.344 81 H CB -0.457 29.198 29.762 -0.179 0.000 1.744 81 H HN 0.757 nan 8.280 nan 0.000 0.542 82 H N -0.680 118.390 119.070 0.001 0.000 2.784 82 H HA 0.120 4.675 4.556 -0.001 0.000 0.273 82 H C 0.575 175.921 175.328 0.030 0.000 1.112 82 H CA -0.131 55.925 56.048 0.013 0.000 1.162 82 H CB 0.537 30.303 29.762 0.007 0.000 1.586 82 H HN 0.305 nan 8.280 nan 0.000 0.548 83 E N 2.624 122.955 120.200 0.218 0.000 2.172 83 E HA -0.283 4.067 4.350 -0.001 0.000 0.213 83 E C 2.401 179.074 176.600 0.123 0.000 1.051 83 E CA 2.176 58.681 56.400 0.174 0.000 0.860 83 E CB -0.396 29.359 29.700 0.091 0.000 0.755 83 E HN 0.609 nan 8.360 nan 0.000 0.462 84 A N 0.757 123.634 122.820 0.096 0.000 1.873 84 A HA -0.208 4.112 4.320 -0.001 0.000 0.215 84 A C 2.067 179.696 177.584 0.074 0.000 1.186 84 A CA 1.705 53.784 52.037 0.071 0.000 0.616 84 A CB -0.544 18.488 19.000 0.053 0.000 0.823 84 A HN 0.173 nan 8.150 nan 0.000 0.442 85 E N -0.389 119.862 120.200 0.084 0.000 2.118 85 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 85 E C 1.768 178.409 176.600 0.069 0.000 0.992 85 E CA 0.911 57.353 56.400 0.071 0.000 0.804 85 E CB -0.342 29.399 29.700 0.068 0.000 0.741 85 E HN 0.450 nan 8.360 nan 0.000 0.458 86 L N 0.725 121.993 121.223 0.074 0.000 2.093 86 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 86 L C 1.838 178.740 176.870 0.053 0.000 1.085 86 L CA 1.641 56.508 54.840 0.045 0.000 0.755 86 L CB -0.326 41.739 42.059 0.011 0.000 0.904 86 L HN -0.020 nan 8.230 nan 0.000 0.435 87 K N -0.390 120.048 120.400 0.062 0.000 2.032 87 K HA -0.207 4.113 4.320 -0.001 0.000 0.218 87 K C -0.523 176.119 176.600 0.069 0.000 1.054 87 K CA 2.402 58.725 56.287 0.061 0.000 0.941 87 K CB -1.340 31.192 32.500 0.054 0.000 0.720 87 K HN 0.335 nan 8.250 nan 0.000 0.449 88 P HA -0.128 nan 4.420 nan 0.000 0.222 88 P C 1.299 178.670 177.300 0.118 0.000 1.153 88 P CA 0.936 64.084 63.100 0.079 0.000 0.798 88 P CB 0.111 31.855 31.700 0.074 0.000 0.796 89 L N -0.042 121.253 121.223 0.120 0.000 2.109 89 L HA 0.056 4.396 4.340 -0.001 0.000 0.207 89 L C 2.411 179.393 176.870 0.186 0.000 1.086 89 L CA 1.693 56.619 54.840 0.144 0.000 0.760 89 L CB -1.268 40.831 42.059 0.067 0.000 0.910 89 L HN -0.118 nan 8.230 nan 0.000 0.437 90 A N -1.094 121.813 122.820 0.145 0.000 1.897 90 A HA -0.232 4.088 4.320 -0.001 0.000 0.215 90 A C 2.296 180.019 177.584 0.232 0.000 1.181 90 A CA 1.544 53.723 52.037 0.238 0.000 0.620 90 A CB -0.636 18.464 19.000 0.166 0.000 0.821 90 A HN 0.611 nan 8.150 nan 0.000 0.443 91 Q N 0.455 120.330 119.800 0.124 0.000 2.084 91 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 91 Q C 2.243 178.225 176.000 -0.031 0.000 0.978 91 Q CA 2.420 58.243 55.803 0.034 0.000 0.844 91 Q CB -0.188 28.559 28.738 0.015 0.000 0.898 91 Q HN 0.772 nan 8.270 nan 0.000 0.426 92 S N -0.991 114.724 115.700 0.026 0.000 2.387 92 S HA -0.131 4.338 4.470 -0.001 0.000 0.226 92 S C 1.462 175.886 174.600 -0.293 0.000 1.026 92 S CA 1.069 59.162 58.200 -0.179 0.000 0.972 92 S CB -0.428 62.733 63.200 -0.066 0.000 0.814 92 S HN 0.502 nan 8.310 nan 0.000 0.477 93 H N 1.614 120.693 119.070 0.015 0.000 2.470 93 H HA 0.468 5.023 4.556 -0.001 0.000 0.289 93 H C 2.277 177.493 175.328 -0.187 0.000 1.033 93 H CA 0.825 56.941 56.048 0.114 0.000 1.331 93 H CB -0.402 29.555 29.762 0.324 0.000 1.414 93 H HN 0.585 nan 8.280 nan 0.000 0.545 94 A N -0.630 122.019 122.820 -0.286 0.000 2.030 94 A HA 0.000 4.320 4.320 -0.001 0.000 0.215 94 A C 1.969 179.026 177.584 -0.879 0.000 1.164 94 A CA 1.464 52.913 52.037 -0.980 0.000 0.697 94 A CB -0.047 18.445 19.000 -0.847 0.000 0.827 94 A HN 0.367 nan 8.150 nan 0.000 0.457 95 T N -1.084 113.168 114.554 -0.504 0.000 3.056 95 T HA 0.062 4.412 4.350 -0.001 0.000 0.241 95 T C 1.916 176.399 174.700 -0.362 0.000 1.006 95 T CA 1.194 63.061 62.100 -0.389 0.000 1.115 95 T CB 0.104 68.822 68.868 -0.250 0.000 0.939 95 T HN 0.553 nan 8.240 nan 0.000 0.462 96 K N 0.379 120.518 120.400 -0.434 0.000 2.141 96 K HA 0.015 4.334 4.320 -0.001 0.000 0.202 96 K C 2.012 178.372 176.600 -0.400 0.000 1.045 96 K CA 0.866 56.886 56.287 -0.445 0.000 0.971 96 K CB 0.019 32.172 32.500 -0.578 0.000 0.795 96 K HN 0.248 nan 8.250 nan 0.000 0.459 97 H N 0.511 119.415 119.070 -0.278 0.000 2.497 97 H HA 0.190 4.745 4.556 -0.001 0.000 0.282 97 H C -0.115 175.060 175.328 -0.255 0.000 1.003 97 H CA 0.586 56.460 56.048 -0.290 0.000 1.307 97 H CB 0.247 29.763 29.762 -0.411 0.000 1.437 97 H HN 0.038 nan 8.280 nan 0.000 0.544 98 K N 0.709 120.953 120.400 -0.261 0.000 3.939 98 K HA -0.105 4.214 4.320 -0.001 0.000 0.281 98 K C -1.178 175.380 176.600 -0.071 0.000 0.981 98 K CA 0.171 56.260 56.287 -0.330 0.000 0.833 98 K CB -1.485 30.890 32.500 -0.208 0.000 1.501 98 K HN 0.209 nan 8.250 nan 0.000 0.445 99 I N 2.166 122.756 120.570 0.033 0.000 2.330 99 I HA 0.267 4.437 4.170 -0.001 0.000 0.289 99 I C -1.888 174.428 176.117 0.332 0.000 1.001 99 I CA -2.772 58.649 61.300 0.202 0.000 1.193 99 I CB 0.930 39.137 38.000 0.346 0.000 1.345 99 I HN 0.057 nan 8.210 nan 0.000 0.461 100 P HA 0.179 nan 4.420 nan 0.000 0.271 100 P C 1.285 178.584 177.300 -0.002 0.000 1.216 100 P CA -0.381 62.693 63.100 -0.044 0.000 0.776 100 P CB 1.365 32.840 31.700 -0.375 0.000 0.881 101 I N 1.865 122.448 120.570 0.022 0.000 2.181 101 I HA -0.289 3.881 4.170 -0.001 0.000 0.247 101 I C 2.201 178.240 176.117 -0.130 0.000 1.081 101 I CA 1.938 63.194 61.300 -0.073 0.000 1.340 101 I CB -1.293 36.633 38.000 -0.124 0.000 1.036 101 I HN 0.456 nan 8.210 nan 0.000 0.417 102 K N 0.897 121.173 120.400 -0.206 0.000 2.089 102 K HA -0.235 4.085 4.320 -0.001 0.000 0.210 102 K C 2.028 178.318 176.600 -0.518 0.000 1.048 102 K CA 1.733 57.799 56.287 -0.368 0.000 0.926 102 K CB -0.482 31.813 32.500 -0.342 0.000 0.714 102 K HN 0.244 nan 8.250 nan 0.000 0.448 103 Y N 0.232 120.293 120.300 -0.397 0.000 2.439 103 Y HA 0.035 4.585 4.550 -0.001 0.000 0.292 103 Y C 1.827 177.711 175.900 -0.026 0.000 1.130 103 Y CA 0.424 58.398 58.100 -0.211 0.000 1.254 103 Y CB -0.321 38.193 38.460 0.090 0.000 1.000 103 Y HN 0.012 nan 8.280 nan 0.000 0.554 104 L N -0.706 120.586 121.223 0.116 0.000 2.240 104 L HA -0.099 4.241 4.340 -0.001 0.000 0.211 104 L C 2.079 179.005 176.870 0.094 0.000 1.106 104 L CA 0.874 55.791 54.840 0.129 0.000 0.793 104 L CB -0.303 41.780 42.059 0.040 0.000 0.927 104 L HN 0.151 nan 8.230 nan 0.000 0.446 105 E N 0.061 120.250 120.200 -0.017 0.000 2.047 105 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 105 E C 2.178 178.865 176.600 0.144 0.000 0.987 105 E CA 1.094 57.507 56.400 0.022 0.000 0.799 105 E CB -0.107 29.559 29.700 -0.057 0.000 0.752 105 E HN 0.295 nan 8.360 nan 0.000 0.449 106 F N 0.964 120.905 119.950 -0.016 0.000 2.120 106 F HA -0.176 4.351 4.527 -0.001 0.000 0.300 106 F C 2.328 178.135 175.800 0.011 0.000 1.095 106 F CA 0.671 58.589 58.000 -0.138 0.000 1.249 106 F CB -0.768 37.989 39.000 -0.406 0.000 0.995 106 F HN 0.034 nan 8.300 nan 0.000 0.480 107 I N -1.090 119.635 120.570 0.258 0.000 2.676 107 I HA -0.207 3.963 4.170 -0.001 0.000 0.259 107 I C 2.121 178.341 176.117 0.172 0.000 1.194 107 I CA 0.714 62.130 61.300 0.194 0.000 1.473 107 I CB -0.192 37.926 38.000 0.196 0.000 1.096 107 I HN -0.025 nan 8.210 nan 0.000 0.443 108 S N 0.364 116.172 115.700 0.181 0.000 2.383 108 S HA -0.219 4.250 4.470 -0.001 0.000 0.227 108 S C 1.822 176.523 174.600 0.169 0.000 1.026 108 S CA 1.463 59.761 58.200 0.163 0.000 0.981 108 S CB -0.178 63.116 63.200 0.156 0.000 0.818 108 S HN 0.568 nan 8.310 nan 0.000 0.472 109 E N 1.318 121.631 120.200 0.188 0.000 2.072 109 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 109 E C 2.068 178.785 176.600 0.195 0.000 0.985 109 E CA 0.946 57.463 56.400 0.196 0.000 0.801 109 E CB -0.236 29.600 29.700 0.227 0.000 0.750 109 E HN 0.460 nan 8.360 nan 0.000 0.452 110 A N 0.922 123.845 122.820 0.172 0.000 1.969 110 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 110 A C 2.123 179.796 177.584 0.149 0.000 1.169 110 A CA 0.992 53.112 52.037 0.137 0.000 0.635 110 A CB -0.479 18.566 19.000 0.074 0.000 0.810 110 A HN 0.337 nan 8.150 nan 0.000 0.445 111 I N -0.562 120.092 120.570 0.140 0.000 2.252 111 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 111 I C 2.202 178.387 176.117 0.113 0.000 1.102 111 I CA 1.200 62.577 61.300 0.128 0.000 1.385 111 I CB -0.221 37.864 38.000 0.142 0.000 1.064 111 I HN 0.276 nan 8.210 nan 0.000 0.414 112 I N -0.057 120.612 120.570 0.165 0.000 2.315 112 I HA -0.328 3.842 4.170 -0.001 0.000 0.248 112 I C 2.574 178.804 176.117 0.188 0.000 1.117 112 I CA 1.442 62.871 61.300 0.215 0.000 1.404 112 I CB -0.440 37.731 38.000 0.286 0.000 1.071 112 I HN 0.290 nan 8.210 nan 0.000 0.419 113 H N 0.186 119.326 119.070 0.116 0.000 2.357 113 H HA -0.099 4.457 4.556 -0.001 0.000 0.301 113 H C 2.136 177.519 175.328 0.092 0.000 1.082 113 H CA 1.664 57.780 56.048 0.113 0.000 1.342 113 H CB 0.108 29.914 29.762 0.073 0.000 1.389 113 H HN 0.035 nan 8.280 nan 0.000 0.511 114 V N 0.732 120.721 119.914 0.125 0.000 2.427 114 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 114 V C 2.526 178.586 176.094 -0.057 0.000 1.051 114 V CA 1.572 63.900 62.300 0.047 0.000 1.048 114 V CB -0.465 31.401 31.823 0.071 0.000 0.666 114 V HN 0.438 nan 8.190 nan 0.000 0.456 115 L N -0.483 120.660 121.223 -0.133 0.000 2.093 115 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 115 L C 2.588 179.284 176.870 -0.289 0.000 1.085 115 L CA 1.985 56.647 54.840 -0.297 0.000 0.755 115 L CB -0.884 40.596 42.059 -0.966 0.000 0.904 115 L HN 0.449 nan 8.230 nan 0.000 0.435 116 H N 0.307 119.221 119.070 -0.260 0.000 2.353 116 H HA -0.134 4.422 4.556 0.000 0.000 0.300 116 H C 2.329 177.626 175.328 -0.052 0.000 1.090 116 H CA 1.895 57.990 56.048 0.079 0.000 1.327 116 H CB 0.131 29.992 29.762 0.165 0.000 1.383 116 H HN 0.183 nan 8.280 nan 0.000 0.508 117 S N -0.120 115.474 115.700 -0.178 0.000 2.406 117 S HA -0.034 4.436 4.470 -0.001 0.000 0.228 117 S C 2.006 176.458 174.600 -0.247 0.000 1.020 117 S CA 1.134 59.192 58.200 -0.236 0.000 0.965 117 S CB 0.041 63.133 63.200 -0.181 0.000 0.798 117 S HN 0.453 nan 8.310 nan 0.000 0.488 118 R N 0.086 120.410 120.500 -0.293 0.000 2.189 118 R HA 0.159 4.499 4.340 -0.001 0.000 0.203 118 R C 0.241 176.149 176.300 -0.653 0.000 1.012 118 R CA 0.634 56.436 56.100 -0.496 0.000 1.015 118 R CB 0.164 30.064 30.300 -0.666 0.000 0.938 118 R HN 0.422 nan 8.270 nan 0.000 0.472 119 H N 0.076 119.099 119.070 -0.079 0.000 2.551 119 H HA 0.192 4.747 4.556 -0.001 0.000 0.238 119 H C -1.956 173.393 175.328 0.035 0.000 1.345 119 H CA -1.794 54.242 56.048 -0.021 0.000 1.105 119 H CB 0.996 30.748 29.762 -0.018 0.000 1.805 119 H HN 0.074 nan 8.280 nan 0.000 0.553 120 P HA -0.121 nan 4.420 nan 0.000 0.218 120 P C 1.790 179.140 177.300 0.084 0.000 1.148 120 P CA 1.197 64.298 63.100 0.002 0.000 0.822 120 P CB 0.045 31.686 31.700 -0.099 0.000 0.784 121 G N -0.662 108.194 108.800 0.093 0.000 2.464 121 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.217 121 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.217 121 G C 1.362 176.352 174.900 0.150 0.000 1.138 121 G CA 0.262 45.422 45.100 0.100 0.000 0.793 121 G HN 0.236 nan 8.290 nan 0.000 0.539 122 N N -0.599 118.232 118.700 0.218 0.000 2.214 122 N HA 0.181 4.920 4.740 -0.001 0.000 0.214 122 N C -0.839 174.880 175.510 0.349 0.000 1.132 122 N CA -0.288 52.923 53.050 0.268 0.000 0.856 122 N CB 0.598 39.234 38.487 0.249 0.000 1.020 122 N HN 0.216 nan 8.380 nan 0.000 0.509 123 F N 0.538 120.558 119.950 0.117 0.000 2.576 123 F HA 0.440 4.967 4.527 -0.001 0.000 0.365 123 F C 0.881 176.758 175.800 0.129 0.000 1.506 123 F CA -0.925 57.151 58.000 0.128 0.000 1.113 123 F CB 0.062 39.157 39.000 0.159 0.000 1.293 123 F HN -0.167 nan 8.300 nan 0.000 0.540 124 G N 0.456 109.264 108.800 0.013 0.000 2.611 124 G HA2 0.342 4.301 3.960 -0.001 0.000 0.273 124 G HA3 0.342 4.301 3.960 -0.001 0.000 0.273 124 G C 1.106 175.910 174.900 -0.159 0.000 1.305 124 G CA 0.018 45.100 45.100 -0.030 0.000 1.010 124 G HN 0.507 nan 8.290 nan 0.000 0.509 125 A N -0.538 122.220 122.820 -0.102 0.000 1.883 125 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 125 A C 2.046 179.538 177.584 -0.154 0.000 1.186 125 A CA 2.353 54.312 52.037 -0.129 0.000 0.624 125 A CB -0.553 18.404 19.000 -0.072 0.000 0.822 125 A HN 0.545 nan 8.150 nan 0.000 0.444 126 D N -0.067 120.264 120.400 -0.115 0.000 2.097 126 D HA -0.041 4.598 4.640 -0.001 0.000 0.195 126 D C 2.256 178.471 176.300 -0.141 0.000 0.989 126 D CA 1.590 55.526 54.000 -0.106 0.000 0.827 126 D CB -0.528 40.230 40.800 -0.070 0.000 0.966 126 D HN 0.424 nan 8.370 nan 0.000 0.456 127 A N 0.702 123.426 122.820 -0.159 0.000 1.933 127 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 127 A C 2.140 179.511 177.584 -0.355 0.000 1.175 127 A CA 1.847 53.788 52.037 -0.160 0.000 0.628 127 A CB -0.690 18.272 19.000 -0.063 0.000 0.814 127 A HN 0.267 nan 8.150 nan 0.000 0.444 128 Q N -0.634 118.762 119.800 -0.673 0.000 2.079 128 Q HA -0.087 4.252 4.340 -0.001 0.000 0.200 128 Q C 2.051 177.897 176.000 -0.256 0.000 0.974 128 Q CA 1.606 56.959 55.803 -0.749 0.000 0.840 128 Q CB -0.538 27.775 28.738 -0.708 0.000 0.898 128 Q HN 0.562 nan 8.270 nan 0.000 0.430 129 G N 0.303 108.983 108.800 -0.199 0.000 2.418 129 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 129 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 129 G C 1.456 176.290 174.900 -0.110 0.000 1.158 129 G CA 0.891 45.919 45.100 -0.119 0.000 0.771 129 G HN 0.502 nan 8.290 nan 0.000 0.545 130 A N 0.218 122.964 122.820 -0.125 0.000 1.902 130 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 130 A C 2.325 179.838 177.584 -0.119 0.000 1.181 130 A CA 2.334 54.285 52.037 -0.144 0.000 0.623 130 A CB -0.394 18.528 19.000 -0.130 0.000 0.818 130 A HN 0.387 nan 8.150 nan 0.000 0.443 131 M N 0.630 120.224 119.600 -0.010 0.000 2.086 131 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 131 M C 1.726 178.055 176.300 0.049 0.000 1.067 131 M CA 2.257 57.610 55.300 0.088 0.000 1.116 131 M CB -0.968 31.840 32.600 0.346 0.000 1.348 131 M HN 0.533 nan 8.290 nan 0.000 0.407 132 N N -0.046 118.678 118.700 0.041 0.000 2.069 132 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 132 N C 1.679 177.184 175.510 -0.008 0.000 1.031 132 N CA 1.937 55.006 53.050 0.033 0.000 0.852 132 N CB -0.194 38.303 38.487 0.017 0.000 1.018 132 N HN 0.430 nan 8.380 nan 0.000 0.423 133 K N -0.573 119.789 120.400 -0.063 0.000 2.063 133 K HA -0.090 4.229 4.320 -0.001 0.000 0.208 133 K C 1.887 178.421 176.600 -0.109 0.000 1.048 133 K CA 1.296 57.524 56.287 -0.098 0.000 0.928 133 K CB -0.255 32.142 32.500 -0.170 0.000 0.713 133 K HN 0.335 nan 8.250 nan 0.000 0.442 134 A N 0.775 123.500 122.820 -0.159 0.000 1.968 134 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 134 A C 1.999 179.608 177.584 0.041 0.000 1.169 134 A CA 1.052 53.011 52.037 -0.130 0.000 0.638 134 A CB -0.343 18.543 19.000 -0.189 0.000 0.812 134 A HN 0.181 nan 8.150 nan 0.000 0.446 135 L N -0.797 120.454 121.223 0.047 0.000 2.131 135 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 135 L C 2.463 179.431 176.870 0.164 0.000 1.087 135 L CA 1.039 55.958 54.840 0.132 0.000 0.767 135 L CB -0.545 41.580 42.059 0.110 0.000 0.917 135 L HN 0.420 nan 8.230 nan 0.000 0.441 136 E N 0.283 120.531 120.200 0.080 0.000 2.118 136 E HA -0.264 4.086 4.350 -0.001 0.000 0.195 136 E C 2.117 178.746 176.600 0.048 0.000 0.992 136 E CA 1.227 57.654 56.400 0.046 0.000 0.804 136 E CB -0.178 29.530 29.700 0.013 0.000 0.741 136 E HN 0.288 nan 8.360 nan 0.000 0.458 137 L N 0.701 121.971 121.223 0.078 0.000 2.027 137 L HA -0.146 4.194 4.340 -0.001 0.000 0.206 137 L C 2.191 179.151 176.870 0.150 0.000 1.074 137 L CA 1.513 56.420 54.840 0.112 0.000 0.745 137 L CB -0.614 41.540 42.059 0.157 0.000 0.898 137 L HN 0.055 nan 8.230 nan 0.000 0.433 138 F N 0.667 120.620 119.950 0.005 0.000 2.126 138 F HA -0.215 4.312 4.527 0.000 0.000 0.299 138 F C 2.496 178.225 175.800 -0.119 0.000 1.096 138 F CA 1.833 59.774 58.000 -0.099 0.000 1.255 138 F CB -0.357 38.580 39.000 -0.106 0.000 0.997 138 F HN 0.036 nan 8.300 nan 0.000 0.479 139 R N 0.290 120.660 120.500 -0.216 0.000 2.115 139 R HA -0.140 4.199 4.340 -0.001 0.000 0.230 139 R C 2.385 178.509 176.300 -0.294 0.000 1.111 139 R CA 1.425 57.305 56.100 -0.366 0.000 0.976 139 R CB -0.438 29.772 30.300 -0.151 0.000 0.870 139 R HN 0.344 nan 8.270 nan 0.000 0.445 140 K N 0.889 121.196 120.400 -0.156 0.000 2.103 140 K HA -0.140 4.180 4.320 -0.001 0.000 0.204 140 K C 1.016 177.541 176.600 -0.125 0.000 1.052 140 K CA 1.677 57.895 56.287 -0.116 0.000 0.945 140 K CB 0.128 32.599 32.500 -0.048 0.000 0.722 140 K HN -0.046 nan 8.250 nan 0.000 0.443 141 D N 0.935 121.267 120.400 -0.113 0.000 2.149 141 D HA -0.084 4.556 4.640 -0.001 0.000 0.201 141 D C 1.895 178.081 176.300 -0.191 0.000 0.972 141 D CA 0.668 54.621 54.000 -0.078 0.000 0.835 141 D CB 0.057 40.891 40.800 0.057 0.000 0.966 141 D HN 0.180 nan 8.370 nan 0.000 0.476 142 I N 0.888 121.222 120.570 -0.395 0.000 2.226 142 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 142 I C 2.284 178.107 176.117 -0.489 0.000 1.100 142 I CA 0.815 61.808 61.300 -0.511 0.000 1.374 142 I CB -0.633 36.859 38.000 -0.847 0.000 1.057 142 I HN -0.074 nan 8.210 nan 0.000 0.413 143 A N 0.819 123.379 122.820 -0.433 0.000 1.940 143 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 143 A C 2.529 180.057 177.584 -0.094 0.000 1.176 143 A CA 1.971 53.834 52.037 -0.289 0.000 0.631 143 A CB -0.669 18.213 19.000 -0.197 0.000 0.814 143 A HN 0.454 nan 8.150 nan 0.000 0.446 144 A N -0.693 122.077 122.820 -0.083 0.000 1.930 144 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 144 A C 2.013 179.609 177.584 0.020 0.000 1.175 144 A CA 1.951 53.976 52.037 -0.020 0.000 0.627 144 A CB -0.281 18.706 19.000 -0.021 0.000 0.815 144 A HN 0.344 nan 8.150 nan 0.000 0.443 145 K N -0.827 119.581 120.400 0.013 0.000 2.097 145 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 145 K C 1.672 178.384 176.600 0.186 0.000 1.050 145 K CA 1.003 57.335 56.287 0.075 0.000 0.938 145 K CB -0.739 31.798 32.500 0.062 0.000 0.718 145 K HN 0.526 nan 8.250 nan 0.000 0.442 146 Y N 2.006 122.317 120.300 0.018 0.000 2.128 146 Y HA -0.230 4.319 4.550 -0.002 0.000 0.284 146 Y C 1.820 177.753 175.900 0.055 0.000 1.154 146 Y CA 1.143 59.290 58.100 0.078 0.000 1.149 146 Y CB -0.377 38.139 38.460 0.094 0.000 0.976 146 Y HN -0.003 nan 8.280 nan 0.000 0.505 147 K N 0.477 120.981 120.400 0.173 0.000 2.009 147 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 147 K C 1.862 178.501 176.600 0.066 0.000 1.049 147 K CA 1.661 57.998 56.287 0.083 0.000 0.929 147 K CB -0.852 31.673 32.500 0.042 0.000 0.714 147 K HN 0.482 nan 8.250 nan 0.000 0.440 148 E N 0.908 121.146 120.200 0.063 0.000 2.097 148 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 148 E C 2.074 178.701 176.600 0.045 0.000 1.000 148 E CA 0.956 57.383 56.400 0.046 0.000 0.804 148 E CB -0.248 29.479 29.700 0.043 0.000 0.740 148 E HN 0.206 nan 8.360 nan 0.000 0.454 149 L N -0.730 120.531 121.223 0.063 0.000 2.478 149 L HA 0.027 4.366 4.340 -0.001 0.000 0.223 149 L C 1.571 178.456 176.870 0.024 0.000 1.140 149 L CA 0.623 55.486 54.840 0.039 0.000 0.842 149 L CB -0.019 42.065 42.059 0.041 0.000 0.953 149 L HN 0.400 nan 8.230 nan 0.000 0.452 150 G N -1.539 107.287 108.800 0.044 0.000 2.184 150 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.206 150 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.206 150 G C -0.049 174.894 174.900 0.072 0.000 0.995 150 G CA -0.392 44.730 45.100 0.036 0.000 0.651 150 G HN 0.170 nan 8.290 nan 0.000 0.511 151 Y N 1.875 122.112 120.300 -0.106 0.000 2.310 151 Y HA 0.733 5.285 4.550 0.002 0.000 0.326 151 Y C 0.366 176.213 175.900 -0.088 0.000 1.151 151 Y CA 0.130 58.129 58.100 -0.167 0.000 1.195 151 Y CB 1.132 39.360 38.460 -0.386 0.000 1.210 151 Y HN 0.443 nan 8.280 nan 0.000 0.483 152 Q N 2.838 122.439 119.800 -0.332 0.000 2.427 152 Q HA 0.535 4.874 4.340 -0.001 0.000 0.394 152 Q C -1.198 174.617 176.000 -0.308 0.000 0.566 152 Q CA -0.166 55.463 55.803 -0.290 0.000 1.005 152 Q CB 1.277 29.949 28.738 -0.110 0.000 0.956 152 Q HN 1.077 nan 8.270 nan 0.000 0.447 153 G N 0.000 108.700 108.800 -0.167 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925