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 1mh9_1_A DATA FIRST_RESID 34 DATA SEQUENCE RALRVLVDMD GVLADFEGGF LRKFRARFPD QPFIALEDRR GFWVSEQYGR DATA SEQUENCE LRPGLSEKAI SIWESKNFFF ELEPLPGAVE AVKEMASLQN TDVFICTSPI DATA SEQUENCE KMFKYCPYEK YAWVEKYFGP DFLEQIVLTR DKTVVSADLL IDDRPDITGA DATA SEQUENCE EPTPSWEHVL FTACHNQHLQ LQPPRRRLHS WADDWKAILD SKRP 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 34 R HA 0.000 nan 4.340 nan 0.000 0.208 34 R C 0.000 176.329 176.300 0.048 0.000 0.893 34 R CA 0.000 56.123 56.100 0.039 0.000 0.921 34 R CB 0.000 30.320 30.300 0.034 0.000 0.687 35 A N 2.263 125.117 122.820 0.056 0.000 2.388 35 A HA 0.441 4.762 4.320 0.001 0.000 0.257 35 A C -0.328 177.304 177.584 0.079 0.000 1.095 35 A CA -0.304 51.772 52.037 0.066 0.000 0.791 35 A CB 0.501 19.543 19.000 0.070 0.000 1.029 35 A HN 0.252 nan 8.150 nan 0.000 0.489 36 L N 1.741 123.016 121.223 0.086 0.000 2.416 36 L HA 0.370 4.711 4.340 0.001 0.000 0.272 36 L C 0.660 177.603 176.870 0.121 0.000 1.161 36 L CA 0.490 55.390 54.840 0.100 0.000 0.845 36 L CB 0.419 42.542 42.059 0.107 0.000 1.119 36 L HN 0.746 nan 8.230 nan 0.000 0.464 37 R N 3.826 124.406 120.500 0.134 0.000 2.445 37 R HA 0.704 5.045 4.340 0.001 0.000 0.308 37 R C -1.808 174.594 176.300 0.170 0.000 0.961 37 R CA -0.671 55.534 56.100 0.175 0.000 0.862 37 R CB 1.364 31.764 30.300 0.168 0.000 1.144 37 R HN 0.560 nan 8.270 nan 0.000 0.447 38 V N 6.292 126.315 119.914 0.182 0.000 2.487 38 V HA 0.386 4.506 4.120 0.001 0.000 0.298 38 V C -0.244 175.932 176.094 0.137 0.000 1.028 38 V CA -0.839 61.547 62.300 0.144 0.000 0.860 38 V CB 1.779 33.683 31.823 0.134 0.000 0.991 38 V HN 0.662 nan 8.190 nan 0.000 0.427 39 L N 4.985 126.245 121.223 0.062 0.000 2.289 39 L HA 0.663 5.004 4.340 0.001 0.000 0.285 39 L C -0.620 176.234 176.870 -0.027 0.000 1.049 39 L CA -0.708 54.140 54.840 0.013 0.000 0.804 39 L CB 1.755 43.742 42.059 -0.120 0.000 1.195 39 L HN 0.356 nan 8.230 nan 0.000 0.428 40 V N 1.557 121.466 119.914 -0.009 0.000 2.448 40 V HA 0.206 4.327 4.120 0.001 0.000 0.295 40 V C -0.160 175.899 176.094 -0.059 0.000 1.025 40 V CA -0.729 61.563 62.300 -0.013 0.000 0.859 40 V CB 1.922 33.758 31.823 0.021 0.000 0.988 40 V HN 0.677 nan 8.190 nan 0.000 0.431 41 D N 2.969 123.312 120.400 -0.095 0.000 2.368 41 D HA 0.138 4.779 4.640 0.001 0.000 0.240 41 D C 0.607 176.844 176.300 -0.105 0.000 1.169 41 D CA 0.260 54.189 54.000 -0.117 0.000 0.906 41 D CB 1.170 41.888 40.800 -0.137 0.000 1.187 41 D HN 0.526 nan 8.370 nan 0.000 0.435 42 M N 0.948 120.480 119.600 -0.113 0.000 2.530 42 M HA 0.082 4.562 4.480 0.001 0.000 0.245 42 M C -0.227 175.982 176.300 -0.151 0.000 1.198 42 M CA 0.187 55.401 55.300 -0.143 0.000 1.225 42 M CB 0.300 32.806 32.600 -0.158 0.000 1.232 42 M HN 0.289 nan 8.290 nan 0.000 0.494 43 D N 0.863 121.203 120.400 -0.099 0.000 2.417 43 D HA 0.224 4.865 4.640 0.001 0.000 0.250 43 D C 0.780 177.049 176.300 -0.051 0.000 1.166 43 D CA 1.388 55.363 54.000 -0.042 0.000 0.881 43 D CB 0.782 41.547 40.800 -0.057 0.000 1.164 43 D HN 0.798 nan 8.370 nan 0.000 0.467 44 G N 1.164 109.972 108.800 0.014 0.000 2.176 44 G HA2 -0.292 3.669 3.960 0.001 0.000 0.253 44 G HA3 -0.292 3.669 3.960 0.001 0.000 0.253 44 G C 0.795 175.682 174.900 -0.021 0.000 0.979 44 G CA 0.334 45.472 45.100 0.063 0.000 0.641 44 G HN 0.478 nan 8.290 nan 0.000 0.530 45 V N -0.534 119.280 119.914 -0.167 0.000 3.141 45 V HA 0.350 4.471 4.120 0.001 0.000 0.225 45 V C 2.285 178.306 176.094 -0.122 0.000 1.352 45 V CA 1.189 63.188 62.300 -0.501 0.000 1.316 45 V CB 0.054 31.573 31.823 -0.506 0.000 1.126 45 V HN 0.222 nan 8.190 nan 0.000 0.493 46 L N 0.081 121.271 121.223 -0.054 0.000 2.316 46 L HA 0.529 4.870 4.340 0.001 0.000 0.207 46 L C 1.032 177.920 176.870 0.031 0.000 1.070 46 L CA 0.887 55.752 54.840 0.041 0.000 0.820 46 L CB 0.019 42.126 42.059 0.081 0.000 0.992 46 L HN 0.296 nan 8.230 nan 0.000 0.466 47 A N -0.200 122.521 122.820 -0.165 0.000 2.330 47 A HA 0.335 4.655 4.320 0.001 0.000 0.327 47 A C -1.027 176.538 177.584 -0.032 0.000 1.155 47 A CA -0.398 51.508 52.037 -0.218 0.000 0.803 47 A CB 0.967 19.555 19.000 -0.687 0.000 1.208 47 A HN 0.068 nan 8.150 nan 0.000 0.477 48 D N 2.277 122.690 120.400 0.021 0.000 2.517 48 D HA 0.129 4.769 4.640 0.001 0.000 0.220 48 D C 0.534 176.889 176.300 0.092 0.000 1.158 48 D CA -0.272 53.776 54.000 0.081 0.000 0.992 48 D CB -0.491 40.350 40.800 0.070 0.000 1.058 48 D HN 0.400 nan 8.370 nan 0.000 0.516 49 F N 2.658 122.600 119.950 -0.013 0.000 2.113 49 F HA -0.110 4.418 4.527 0.001 0.000 0.297 49 F C 1.893 177.800 175.800 0.179 0.000 1.103 49 F CA 1.264 59.291 58.000 0.046 0.000 1.248 49 F CB 0.313 39.328 39.000 0.024 0.000 0.999 49 F HN 0.235 nan 8.300 nan 0.000 0.475 50 E N 0.195 120.696 120.200 0.501 0.000 2.077 50 E HA -0.166 4.185 4.350 0.001 0.000 0.193 50 E C 2.484 179.278 176.600 0.324 0.000 0.989 50 E CA 1.291 57.953 56.400 0.437 0.000 0.800 50 E CB -1.073 28.829 29.700 0.337 0.000 0.746 50 E HN 0.551 nan 8.360 nan 0.000 0.452 51 G N 0.826 109.751 108.800 0.208 0.000 2.403 51 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 51 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 51 G C 1.667 176.617 174.900 0.084 0.000 1.154 51 G CA 0.828 46.009 45.100 0.135 0.000 0.784 51 G HN 0.383 nan 8.290 nan 0.000 0.538 52 G N 0.604 109.430 108.800 0.043 0.000 2.418 52 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 52 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 52 G C 1.601 176.572 174.900 0.118 0.000 1.158 52 G CA 0.951 46.024 45.100 -0.044 0.000 0.771 52 G HN 0.357 nan 8.290 nan 0.000 0.545 53 F N 1.162 121.185 119.950 0.123 0.000 2.095 53 F HA -0.037 4.491 4.527 0.001 0.000 0.298 53 F C 2.230 178.119 175.800 0.148 0.000 1.104 53 F CA 1.463 59.565 58.000 0.169 0.000 1.232 53 F CB -0.470 38.540 39.000 0.016 0.000 0.987 53 F HN 0.110 nan 8.300 nan 0.000 0.475 54 L N 1.080 122.254 121.223 -0.081 0.000 2.046 54 L HA -0.128 4.213 4.340 0.001 0.000 0.208 54 L C 2.648 179.404 176.870 -0.191 0.000 1.077 54 L CA 2.039 56.767 54.840 -0.188 0.000 0.747 54 L CB -0.997 41.114 42.059 0.086 0.000 0.896 54 L HN 0.264 nan 8.230 nan 0.000 0.432 55 R N -0.444 119.988 120.500 -0.114 0.000 2.083 55 R HA -0.188 4.152 4.340 0.001 0.000 0.237 55 R C 2.281 178.502 176.300 -0.133 0.000 1.137 55 R CA 1.879 57.913 56.100 -0.111 0.000 0.951 55 R CB -0.147 30.113 30.300 -0.067 0.000 0.851 55 R HN 0.346 nan 8.270 nan 0.000 0.434 56 K N -0.684 119.642 120.400 -0.124 0.000 2.155 56 K HA -0.109 4.211 4.320 0.001 0.000 0.203 56 K C 1.857 178.331 176.600 -0.210 0.000 1.052 56 K CA 1.136 57.345 56.287 -0.130 0.000 0.948 56 K CB -0.168 32.323 32.500 -0.014 0.000 0.728 56 K HN 0.141 nan 8.250 nan 0.000 0.448 57 F N 2.211 121.888 119.950 -0.456 0.000 2.102 57 F HA -0.183 4.345 4.527 0.001 0.000 0.298 57 F C 2.117 177.821 175.800 -0.160 0.000 1.105 57 F CA 1.458 59.237 58.000 -0.368 0.000 1.239 57 F CB 0.092 38.649 39.000 -0.738 0.000 0.991 57 F HN -0.146 nan 8.300 nan 0.000 0.474 58 R N 0.134 120.586 120.500 -0.079 0.000 2.096 58 R HA -0.116 4.225 4.340 0.001 0.000 0.235 58 R C 2.412 178.596 176.300 -0.194 0.000 1.127 58 R CA 1.157 57.176 56.100 -0.135 0.000 0.968 58 R CB -0.832 29.319 30.300 -0.247 0.000 0.861 58 R HN 0.406 nan 8.270 nan 0.000 0.440 59 A N 1.022 123.715 122.820 -0.213 0.000 1.930 59 A HA -0.151 4.170 4.320 0.001 0.000 0.217 59 A C 2.125 179.532 177.584 -0.296 0.000 1.175 59 A CA 1.189 53.103 52.037 -0.206 0.000 0.627 59 A CB -0.316 18.581 19.000 -0.170 0.000 0.815 59 A HN 0.204 nan 8.150 nan 0.000 0.443 60 R N -2.265 117.956 120.500 -0.464 0.000 2.127 60 R HA 0.058 4.398 4.340 0.001 0.000 0.217 60 R C -0.528 175.211 176.300 -0.934 0.000 1.074 60 R CA 0.728 56.379 56.100 -0.748 0.000 0.991 60 R CB 0.027 29.707 30.300 -1.034 0.000 0.895 60 R HN 0.378 nan 8.270 nan 0.000 0.450 61 F N 1.104 120.795 119.950 -0.432 0.000 2.542 61 F HA 0.369 4.897 4.527 0.001 0.000 0.323 61 F C -1.760 173.882 175.800 -0.263 0.000 1.411 61 F CA -2.703 55.047 58.000 -0.417 0.000 1.124 61 F CB 1.742 40.284 39.000 -0.763 0.000 1.331 61 F HN -0.029 nan 8.300 nan 0.000 0.560 62 P HA -0.136 nan 4.420 nan 0.000 0.223 62 P C 0.285 177.637 177.300 0.086 0.000 1.144 62 P CA 1.342 64.452 63.100 0.016 0.000 0.783 62 P CB 0.412 32.099 31.700 -0.022 0.000 0.771 63 D N -1.343 119.111 120.400 0.090 0.000 2.340 63 D HA 0.067 4.707 4.640 0.001 0.000 0.217 63 D C 0.719 177.096 176.300 0.128 0.000 1.081 63 D CA 0.448 54.507 54.000 0.098 0.000 0.842 63 D CB 0.044 40.886 40.800 0.070 0.000 0.934 63 D HN 0.183 nan 8.370 nan 0.000 0.511 64 Q N 0.950 120.860 119.800 0.184 0.000 2.257 64 Q HA 0.396 4.737 4.340 0.001 0.000 0.262 64 Q C -2.243 173.973 176.000 0.361 0.000 0.997 64 Q CA -1.878 54.066 55.803 0.235 0.000 0.873 64 Q CB 1.550 30.439 28.738 0.251 0.000 1.312 64 Q HN 0.083 nan 8.270 nan 0.000 0.450 65 P HA 0.316 nan 4.420 nan 0.000 0.274 65 P C -0.925 176.584 177.300 0.349 0.000 1.246 65 P CA -0.100 63.096 63.100 0.160 0.000 0.795 65 P CB 0.508 32.215 31.700 0.011 0.000 1.006 66 F N -1.459 118.576 119.950 0.141 0.000 2.726 66 F HA 0.688 5.216 4.527 0.001 0.000 0.324 66 F C -0.977 174.762 175.800 -0.102 0.000 1.140 66 F CA -1.540 56.517 58.000 0.095 0.000 0.964 66 F CB 0.847 40.041 39.000 0.324 0.000 1.399 66 F HN 0.004 nan 8.300 nan 0.000 0.491 67 I N 2.227 122.889 120.570 0.153 0.000 2.354 67 I HA 0.541 4.711 4.170 0.001 0.000 0.286 67 I C 0.123 176.451 176.117 0.353 0.000 1.007 67 I CA -0.993 60.337 61.300 0.050 0.000 1.167 67 I CB 1.318 39.234 38.000 -0.140 0.000 1.320 67 I HN 0.923 nan 8.210 nan 0.000 0.458 68 A N 6.461 129.445 122.820 0.274 0.000 2.483 68 A HA 0.260 4.581 4.320 0.001 0.000 0.238 68 A C 1.269 178.995 177.584 0.238 0.000 1.070 68 A CA -0.118 52.115 52.037 0.327 0.000 0.770 68 A CB 0.381 19.515 19.000 0.225 0.000 1.008 68 A HN 0.881 nan 8.150 nan 0.000 0.497 69 L N 0.794 122.154 121.223 0.229 0.000 2.042 69 L HA -0.215 4.126 4.340 0.001 0.000 0.210 69 L C 2.300 179.264 176.870 0.157 0.000 1.076 69 L CA 1.946 56.904 54.840 0.197 0.000 0.749 69 L CB -0.694 41.469 42.059 0.172 0.000 0.893 69 L HN 0.859 nan 8.230 nan 0.000 0.432 70 E N -0.002 120.281 120.200 0.137 0.000 2.267 70 E HA -0.204 4.146 4.350 0.001 0.000 0.197 70 E C 0.816 177.495 176.600 0.131 0.000 0.998 70 E CA 1.008 57.483 56.400 0.125 0.000 0.830 70 E CB -0.101 29.663 29.700 0.107 0.000 0.751 70 E HN 0.552 nan 8.360 nan 0.000 0.491 71 D N 0.096 120.565 120.400 0.116 0.000 2.369 71 D HA 0.037 4.677 4.640 0.001 0.000 0.211 71 D C 0.294 176.652 176.300 0.098 0.000 1.077 71 D CA 0.042 54.094 54.000 0.086 0.000 0.842 71 D CB 0.286 41.110 40.800 0.040 0.000 0.947 71 D HN -0.078 nan 8.370 nan 0.000 0.509 72 R N 1.711 122.294 120.500 0.140 0.000 2.489 72 R HA 0.226 4.566 4.340 0.001 0.000 0.287 72 R C 0.332 176.728 176.300 0.160 0.000 1.053 72 R CA 0.184 56.380 56.100 0.159 0.000 1.036 72 R CB 0.730 31.152 30.300 0.205 0.000 0.966 72 R HN -0.082 nan 8.270 nan 0.000 0.432 73 R N 0.702 121.286 120.500 0.141 0.000 2.604 73 R HA 0.467 4.807 4.340 0.001 0.000 0.281 73 R C -0.291 176.088 176.300 0.131 0.000 1.020 73 R CA -0.481 55.704 56.100 0.142 0.000 0.899 73 R CB 2.170 32.532 30.300 0.103 0.000 1.205 73 R HN 0.885 nan 8.270 nan 0.000 0.450 74 G N 1.562 110.449 108.800 0.146 0.000 2.705 74 G HA2 -0.276 3.685 3.960 0.001 0.000 0.686 74 G HA3 -0.276 3.685 3.960 0.001 0.000 0.686 74 G C -0.014 174.890 174.900 0.006 0.000 1.285 74 G CA -0.242 44.925 45.100 0.111 0.000 0.800 74 G HN 0.489 nan 8.290 nan 0.000 0.611 75 F N 0.662 120.425 119.950 -0.311 0.000 2.113 75 F HA 0.219 4.746 4.527 0.000 0.000 0.297 75 F C 1.653 177.062 175.800 -0.652 0.000 1.103 75 F CA 1.243 58.797 58.000 -0.743 0.000 1.248 75 F CB -0.062 38.370 39.000 -0.947 0.000 0.999 75 F HN 0.490 nan 8.300 nan 0.000 0.475 76 W N 0.824 122.016 121.300 -0.180 0.000 2.481 76 W HA 0.335 4.996 4.660 0.000 0.000 0.320 76 W C 1.055 177.469 176.519 -0.175 0.000 1.209 76 W CA -0.780 56.418 57.345 -0.245 0.000 1.400 76 W CB 0.438 29.877 29.460 -0.035 0.000 1.361 76 W HN -0.292 nan 8.180 nan 0.000 0.456 77 V N 2.376 122.263 119.914 -0.046 0.000 2.324 77 V HA -0.378 3.743 4.120 0.001 0.000 0.250 77 V C 2.309 178.527 176.094 0.206 0.000 1.060 77 V CA 2.654 64.969 62.300 0.025 0.000 1.042 77 V CB -0.895 30.796 31.823 -0.219 0.000 0.650 77 V HN 0.779 nan 8.190 nan 0.000 0.450 78 S N -0.313 115.554 115.700 0.278 0.000 2.402 78 S HA -0.211 4.259 4.470 0.001 0.000 0.229 78 S C 1.754 176.476 174.600 0.203 0.000 1.021 78 S CA 1.495 59.843 58.200 0.246 0.000 0.974 78 S CB -0.454 62.901 63.200 0.257 0.000 0.800 78 S HN 0.734 nan 8.310 nan 0.000 0.484 79 E N 1.127 121.447 120.200 0.201 0.000 2.072 79 E HA -0.192 4.159 4.350 0.001 0.000 0.191 79 E C 2.313 179.005 176.600 0.152 0.000 0.985 79 E CA 1.224 57.718 56.400 0.157 0.000 0.801 79 E CB -0.218 29.589 29.700 0.178 0.000 0.750 79 E HN 0.732 nan 8.360 nan 0.000 0.452 80 Q N -0.018 119.890 119.800 0.179 0.000 2.119 80 Q HA -0.165 4.176 4.340 0.001 0.000 0.201 80 Q C 1.657 177.706 176.000 0.082 0.000 0.972 80 Q CA 1.157 57.031 55.803 0.119 0.000 0.847 80 Q CB -0.030 28.777 28.738 0.114 0.000 0.903 80 Q HN 0.368 nan 8.270 nan 0.000 0.433 81 Y N -0.576 119.744 120.300 0.033 0.000 2.274 81 Y HA -0.107 4.444 4.550 0.001 0.000 0.290 81 Y C 2.312 178.223 175.900 0.018 0.000 1.145 81 Y CA 0.988 59.096 58.100 0.012 0.000 1.203 81 Y CB -0.293 38.157 38.460 -0.017 0.000 0.984 81 Y HN 0.309 nan 8.280 nan 0.000 0.533 82 G N -0.426 108.473 108.800 0.165 0.000 2.432 82 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 82 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 82 G C 1.673 176.604 174.900 0.053 0.000 1.135 82 G CA 0.680 45.836 45.100 0.092 0.000 0.767 82 G HN 0.264 nan 8.290 nan 0.000 0.550 83 R N -0.199 120.326 120.500 0.042 0.000 2.193 83 R HA 0.185 4.526 4.340 0.001 0.000 0.213 83 R C 2.557 178.853 176.300 -0.008 0.000 1.055 83 R CA 0.578 56.688 56.100 0.017 0.000 0.995 83 R CB -0.229 30.081 30.300 0.017 0.000 0.893 83 R HN 0.526 nan 8.270 nan 0.000 0.459 84 L N -0.787 120.418 121.223 -0.031 0.000 2.395 84 L HA 0.206 4.546 4.340 0.001 0.000 0.218 84 L C 0.173 177.030 176.870 -0.023 0.000 1.130 84 L CA 0.294 55.099 54.840 -0.058 0.000 0.826 84 L CB 0.216 42.187 42.059 -0.146 0.000 0.941 84 L HN -0.059 nan 8.230 nan 0.000 0.451 85 R N -0.813 119.692 120.500 0.008 0.000 3.513 85 R HA 0.400 4.741 4.340 0.001 0.000 0.243 85 R C -3.188 173.130 176.300 0.029 0.000 1.033 85 R CA -0.841 55.271 56.100 0.019 0.000 1.083 85 R CB -0.170 30.147 30.300 0.028 0.000 1.246 85 R HN -0.220 nan 8.270 nan 0.000 0.526 86 P HA 0.181 nan 4.420 nan 0.000 0.265 86 P C 0.533 177.838 177.300 0.009 0.000 1.193 86 P CA 1.696 64.804 63.100 0.014 0.000 0.765 86 P CB 0.968 32.673 31.700 0.008 0.000 0.823 87 G N 1.907 110.709 108.800 0.004 0.000 2.225 87 G HA2 -0.307 3.654 3.960 0.001 0.000 0.254 87 G HA3 -0.307 3.654 3.960 0.001 0.000 0.254 87 G C 0.745 175.634 174.900 -0.019 0.000 0.988 87 G CA 0.111 45.202 45.100 -0.016 0.000 0.625 87 G HN 0.493 nan 8.290 nan 0.000 0.527 88 L N 1.591 122.834 121.223 0.034 0.000 2.217 88 L HA 0.241 4.582 4.340 0.001 0.000 0.211 88 L C 2.829 179.761 176.870 0.103 0.000 1.107 88 L CA 2.596 57.498 54.840 0.104 0.000 0.783 88 L CB -0.535 41.649 42.059 0.207 0.000 0.919 88 L HN 0.457 nan 8.230 nan 0.000 0.442 89 S N -0.681 115.061 115.700 0.070 0.000 2.368 89 S HA -0.198 4.272 4.470 0.001 0.000 0.225 89 S C 1.876 176.450 174.600 -0.043 0.000 1.030 89 S CA 1.475 59.701 58.200 0.043 0.000 0.999 89 S CB -0.028 63.199 63.200 0.044 0.000 0.844 89 S HN 0.485 nan 8.310 nan 0.000 0.459 90 E N 1.078 121.249 120.200 -0.049 0.000 2.106 90 E HA -0.023 4.327 4.350 0.001 0.000 0.192 90 E C 2.212 178.741 176.600 -0.118 0.000 0.984 90 E CA 1.095 57.445 56.400 -0.084 0.000 0.806 90 E CB -0.080 29.585 29.700 -0.059 0.000 0.750 90 E HN 0.537 nan 8.360 nan 0.000 0.458 91 K N 0.224 120.547 120.400 -0.128 0.000 2.057 91 K HA -0.056 4.265 4.320 0.001 0.000 0.207 91 K C 2.189 178.802 176.600 0.023 0.000 1.049 91 K CA 1.093 57.265 56.287 -0.191 0.000 0.931 91 K CB -0.176 31.940 32.500 -0.641 0.000 0.714 91 K HN 0.107 nan 8.250 nan 0.000 0.440 92 A N 1.821 124.647 122.820 0.010 0.000 1.877 92 A HA -0.172 4.149 4.320 0.001 0.000 0.216 92 A C 2.075 179.172 177.584 -0.811 0.000 1.186 92 A CA 1.298 53.268 52.037 -0.112 0.000 0.620 92 A CB -0.522 18.256 19.000 -0.370 0.000 0.822 92 A HN 0.115 nan 8.150 nan 0.000 0.443 93 I N 1.250 121.281 120.570 -0.898 0.000 2.264 93 I HA -0.233 3.937 4.170 0.001 0.000 0.248 93 I C 2.807 178.362 176.117 -0.936 0.000 1.111 93 I CA 2.100 62.635 61.300 -1.276 0.000 1.382 93 I CB -1.453 36.278 38.000 -0.448 0.000 1.060 93 I HN 0.560 nan 8.210 nan 0.000 0.418 94 S N 0.945 116.396 115.700 -0.415 0.000 2.442 94 S HA -0.112 4.359 4.470 0.001 0.000 0.236 94 S C 1.923 176.402 174.600 -0.203 0.000 1.007 94 S CA 0.624 58.704 58.200 -0.200 0.000 0.965 94 S CB -0.411 62.787 63.200 -0.003 0.000 0.773 94 S HN 0.271 nan 8.310 nan 0.000 0.504 95 I N 1.448 121.857 120.570 -0.269 0.000 2.163 95 I HA -0.037 4.134 4.170 0.001 0.000 0.240 95 I C 2.540 178.378 176.117 -0.465 0.000 1.081 95 I CA 1.035 62.195 61.300 -0.232 0.000 1.353 95 I CB -1.853 36.106 38.000 -0.067 0.000 1.054 95 I HN 0.706 nan 8.210 nan 0.000 0.407 96 W N 1.629 122.570 121.300 -0.597 0.000 2.800 96 W HA 0.107 4.767 4.660 0.000 0.000 0.249 96 W C 1.652 178.134 176.519 -0.061 0.000 1.294 96 W CA 0.008 56.816 57.345 -0.894 0.000 1.402 96 W CB -1.351 27.656 29.460 -0.756 0.000 1.126 96 W HN 0.090 nan 8.180 nan 0.000 0.652 97 E N 0.895 121.142 120.200 0.079 0.000 2.481 97 E HA 0.018 4.369 4.350 0.001 0.000 0.195 97 E C 0.416 177.200 176.600 0.307 0.000 1.047 97 E CA 0.255 56.814 56.400 0.265 0.000 0.867 97 E CB 0.080 29.848 29.700 0.112 0.000 0.858 97 E HN 0.062 nan 8.360 nan 0.000 0.513 98 S N 1.383 117.181 115.700 0.163 0.000 2.580 98 S HA 0.082 4.553 4.470 0.001 0.000 0.274 98 S C 0.187 174.790 174.600 0.005 0.000 1.329 98 S CA -0.413 57.845 58.200 0.096 0.000 1.036 98 S CB 1.185 64.398 63.200 0.023 0.000 0.919 98 S HN 0.110 nan 8.310 nan 0.000 0.515 99 K N 1.570 121.709 120.400 -0.434 0.000 2.485 99 K HA -0.039 4.282 4.320 0.001 0.000 0.277 99 K C 0.326 176.844 176.600 -0.136 0.000 0.990 99 K CA 0.262 56.094 56.287 -0.758 0.000 0.994 99 K CB 0.067 32.077 32.500 -0.818 0.000 0.906 99 K HN 0.621 nan 8.250 nan 0.000 0.488 100 N N 1.359 120.080 118.700 0.035 0.000 2.936 100 N HA -0.271 4.469 4.740 0.001 0.000 0.236 100 N C 0.541 176.173 175.510 0.203 0.000 0.930 100 N CA 1.347 54.512 53.050 0.192 0.000 0.966 100 N CB -1.331 37.237 38.487 0.135 0.000 1.090 100 N HN 0.621 nan 8.380 nan 0.000 0.592 101 F N 0.705 120.697 119.950 0.070 0.000 2.075 101 F HA -0.010 4.518 4.527 0.001 0.000 0.297 101 F C 2.088 177.820 175.800 -0.113 0.000 1.113 101 F CA 1.648 59.613 58.000 -0.059 0.000 1.218 101 F CB -0.510 38.403 39.000 -0.146 0.000 0.984 101 F HN 0.021 nan 8.300 nan 0.000 0.472 102 F N -0.953 119.106 119.950 0.182 0.000 2.186 102 F HA -0.112 4.415 4.527 0.001 0.000 0.299 102 F C 2.232 178.060 175.800 0.047 0.000 1.090 102 F CA 1.343 59.362 58.000 0.031 0.000 1.307 102 F CB -1.102 38.032 39.000 0.224 0.000 1.019 102 F HN 0.056 nan 8.300 nan 0.000 0.489 103 F N 1.267 121.364 119.950 0.245 0.000 2.234 103 F HA -0.121 4.406 4.527 0.001 0.000 0.299 103 F C 1.924 177.902 175.800 0.296 0.000 1.087 103 F CA 1.508 59.686 58.000 0.297 0.000 1.340 103 F CB -0.441 38.679 39.000 0.200 0.000 1.031 103 F HN -0.012 nan 8.300 nan 0.000 0.500 104 E N 0.488 120.693 120.200 0.008 0.000 2.476 104 E HA 0.084 4.435 4.350 0.001 0.000 0.191 104 E C 0.326 176.856 176.600 -0.117 0.000 1.064 104 E CA -0.255 56.084 56.400 -0.101 0.000 0.866 104 E CB 0.019 29.698 29.700 -0.035 0.000 0.952 104 E HN 0.321 nan 8.360 nan 0.000 0.492 105 L N 2.198 123.341 121.223 -0.135 0.000 2.485 105 L HA 0.027 4.367 4.340 0.001 0.000 0.275 105 L C 0.839 177.802 176.870 0.156 0.000 1.207 105 L CA 0.228 54.980 54.840 -0.146 0.000 0.855 105 L CB 0.350 42.230 42.059 -0.299 0.000 1.114 105 L HN 0.024 nan 8.230 nan 0.000 0.485 106 E N 3.392 123.623 120.200 0.051 0.000 2.313 106 E HA 0.322 4.672 4.350 0.001 0.000 0.272 106 E C -2.224 174.428 176.600 0.087 0.000 1.038 106 E CA -1.963 54.472 56.400 0.059 0.000 0.863 106 E CB 0.997 30.697 29.700 0.000 0.000 1.060 106 E HN 0.269 nan 8.360 nan 0.000 0.402 107 P HA 0.087 nan 4.420 nan 0.000 0.272 107 P C 0.010 177.311 177.300 0.001 0.000 1.223 107 P CA -0.050 63.034 63.100 -0.026 0.000 0.784 107 P CB 0.546 31.970 31.700 -0.460 0.000 0.923 108 L N 3.926 125.193 121.223 0.073 0.000 2.464 108 L HA 0.210 4.551 4.340 0.001 0.000 0.264 108 L C -1.849 175.087 176.870 0.110 0.000 1.199 108 L CA -1.774 53.146 54.840 0.134 0.000 0.818 108 L CB -0.157 42.057 42.059 0.260 0.000 1.102 108 L HN 0.213 nan 8.230 nan 0.000 0.473 109 P HA 0.049 nan 4.420 nan 0.000 0.264 109 P C 0.612 178.011 177.300 0.165 0.000 1.193 109 P CA 0.694 63.858 63.100 0.107 0.000 0.763 109 P CB 0.671 32.441 31.700 0.117 0.000 0.810 110 G N 2.770 111.610 108.800 0.066 0.000 2.234 110 G HA2 -0.362 3.598 3.960 0.001 0.000 0.260 110 G HA3 -0.362 3.598 3.960 0.001 0.000 0.260 110 G C 1.171 175.974 174.900 -0.161 0.000 0.987 110 G CA 0.510 45.650 45.100 0.067 0.000 0.625 110 G HN 0.663 nan 8.290 nan 0.000 0.532 111 A N -0.128 122.523 122.820 -0.281 0.000 1.872 111 A HA 0.346 4.667 4.320 0.001 0.000 0.214 111 A C 2.579 179.775 177.584 -0.646 0.000 1.187 111 A CA 2.563 54.087 52.037 -0.855 0.000 0.614 111 A CB -0.558 18.220 19.000 -0.370 0.000 0.826 111 A HN 1.054 nan 8.150 nan 0.000 0.442 112 V N 0.286 119.959 119.914 -0.402 0.000 2.295 112 V HA -0.269 3.851 4.120 0.001 0.000 0.246 112 V C 2.506 178.406 176.094 -0.324 0.000 1.049 112 V CA 2.496 64.537 62.300 -0.431 0.000 1.024 112 V CB -0.927 30.517 31.823 -0.631 0.000 0.648 112 V HN 0.631 nan 8.190 nan 0.000 0.447 113 E N 0.694 120.728 120.200 -0.277 0.000 2.077 113 E HA -0.126 4.225 4.350 0.001 0.000 0.193 113 E C 2.240 178.729 176.600 -0.185 0.000 0.989 113 E CA 1.437 57.733 56.400 -0.173 0.000 0.800 113 E CB -0.603 29.045 29.700 -0.087 0.000 0.746 113 E HN 0.581 nan 8.360 nan 0.000 0.452 114 A N 0.584 123.196 122.820 -0.346 0.000 1.873 114 A HA -0.137 4.183 4.320 0.001 0.000 0.215 114 A C 2.480 179.611 177.584 -0.754 0.000 1.186 114 A CA 1.336 53.054 52.037 -0.533 0.000 0.616 114 A CB -0.724 17.726 19.000 -0.918 0.000 0.823 114 A HN 0.155 nan 8.150 nan 0.000 0.442 115 V N 0.115 119.584 119.914 -0.741 0.000 2.427 115 V HA -0.243 3.878 4.120 0.001 0.000 0.248 115 V C 2.427 178.351 176.094 -0.284 0.000 1.051 115 V CA 2.247 64.223 62.300 -0.540 0.000 1.048 115 V CB -0.630 30.905 31.823 -0.480 0.000 0.666 115 V HN 0.531 nan 8.190 nan 0.000 0.456 116 K N -0.148 120.161 120.400 -0.151 0.000 2.057 116 K HA -0.239 4.082 4.320 0.001 0.000 0.207 116 K C 2.232 178.812 176.600 -0.033 0.000 1.049 116 K CA 1.812 58.052 56.287 -0.079 0.000 0.931 116 K CB -0.135 32.327 32.500 -0.063 0.000 0.714 116 K HN 0.551 nan 8.250 nan 0.000 0.440 117 E N 0.950 121.137 120.200 -0.021 0.000 2.072 117 E HA -0.180 4.170 4.350 0.001 0.000 0.191 117 E C 2.077 178.773 176.600 0.161 0.000 0.985 117 E CA 0.788 57.257 56.400 0.114 0.000 0.801 117 E CB 0.033 29.893 29.700 0.268 0.000 0.750 117 E HN 0.208 nan 8.360 nan 0.000 0.452 118 M N 0.253 119.855 119.600 0.003 0.000 2.117 118 M HA -0.153 4.328 4.480 0.001 0.000 0.262 118 M C 2.157 178.503 176.300 0.077 0.000 1.065 118 M CA 1.836 57.164 55.300 0.046 0.000 1.114 118 M CB -0.077 32.338 32.600 -0.308 0.000 1.361 118 M HN 0.222 nan 8.290 nan 0.000 0.408 119 A N -0.352 122.488 122.820 0.033 0.000 2.015 119 A HA -0.114 4.206 4.320 0.001 0.000 0.219 119 A C 2.102 179.733 177.584 0.078 0.000 1.163 119 A CA 1.741 53.823 52.037 0.075 0.000 0.646 119 A CB -0.810 18.308 19.000 0.197 0.000 0.806 119 A HN 0.716 nan 8.150 nan 0.000 0.448 120 S N -0.658 115.092 115.700 0.084 0.000 2.562 120 S HA 0.245 4.716 4.470 0.001 0.000 0.221 120 S C 0.569 175.219 174.600 0.083 0.000 0.975 120 S CA -0.368 57.878 58.200 0.077 0.000 0.918 120 S CB -0.645 62.599 63.200 0.073 0.000 0.772 120 S HN 0.369 nan 8.310 nan 0.000 0.531 121 L N 2.499 123.787 121.223 0.108 0.000 2.456 121 L HA 0.191 4.531 4.340 0.001 0.000 0.272 121 L C 0.718 177.638 176.870 0.082 0.000 1.189 121 L CA -0.495 54.412 54.840 0.111 0.000 0.846 121 L CB 0.324 42.477 42.059 0.155 0.000 1.111 121 L HN 0.280 nan 8.230 nan 0.000 0.475 122 Q N 2.607 122.449 119.800 0.069 0.000 2.432 122 Q HA -0.011 4.330 4.340 0.001 0.000 0.264 122 Q C 0.187 176.223 176.000 0.061 0.000 1.035 122 Q CA 0.046 55.883 55.803 0.056 0.000 0.908 122 Q CB 0.184 28.950 28.738 0.046 0.000 1.280 122 Q HN 0.543 nan 8.270 nan 0.000 0.455 123 N N 0.562 119.293 118.700 0.053 0.000 2.714 123 N HA -0.153 4.587 4.740 0.001 0.000 0.252 123 N C -1.080 174.472 175.510 0.070 0.000 1.014 123 N CA 1.110 54.194 53.050 0.056 0.000 0.735 123 N CB -1.117 37.401 38.487 0.053 0.000 0.924 123 N HN 0.463 nan 8.380 nan 0.000 0.540 124 T N 0.452 115.048 114.554 0.069 0.000 3.109 124 T HA 0.252 4.602 4.350 0.001 0.000 0.311 124 T C -1.032 173.700 174.700 0.055 0.000 1.011 124 T CA -0.718 61.432 62.100 0.084 0.000 1.026 124 T CB 2.093 71.026 68.868 0.108 0.000 1.047 124 T HN -0.076 nan 8.240 nan 0.000 0.448 125 D N 2.261 122.699 120.400 0.063 0.000 2.391 125 D HA 0.545 5.185 4.640 0.001 0.000 0.245 125 D C -0.560 175.736 176.300 -0.006 0.000 1.069 125 D CA -0.280 53.719 54.000 -0.002 0.000 0.831 125 D CB 2.187 43.057 40.800 0.116 0.000 1.204 125 D HN 0.214 nan 8.370 nan 0.000 0.503 126 V N 3.009 122.805 119.914 -0.196 0.000 2.459 126 V HA 0.515 4.635 4.120 0.001 0.000 0.295 126 V C -0.545 175.296 176.094 -0.421 0.000 1.029 126 V CA -0.663 61.559 62.300 -0.130 0.000 0.874 126 V CB 1.091 32.884 31.823 -0.049 0.000 0.985 126 V HN 0.342 nan 8.190 nan 0.000 0.438 127 F N 3.562 123.453 119.950 -0.099 0.000 2.563 127 F HA 0.623 5.150 4.527 0.001 0.000 0.316 127 F C 0.077 175.811 175.800 -0.111 0.000 1.076 127 F CA -0.735 57.179 58.000 -0.144 0.000 0.921 127 F CB 1.881 40.817 39.000 -0.107 0.000 1.209 127 F HN 0.231 nan 8.300 nan 0.000 0.462 128 I N 2.657 123.256 120.570 0.047 0.000 2.315 128 I HA 0.241 4.411 4.170 0.001 0.000 0.291 128 I C -0.866 175.251 176.117 -0.000 0.000 1.006 128 I CA -0.392 60.908 61.300 -0.001 0.000 1.265 128 I CB 1.055 39.040 38.000 -0.024 0.000 1.387 128 I HN 0.485 nan 8.210 nan 0.000 0.475 129 C N 5.980 125.260 119.300 -0.032 0.000 2.293 129 C HA 0.693 5.154 4.460 0.001 0.000 0.323 129 C C 0.105 175.044 174.990 -0.086 0.000 1.240 129 C CA -0.022 58.962 59.018 -0.057 0.000 1.497 129 C CB 0.362 28.053 27.740 -0.081 0.000 2.171 129 C HN 0.851 nan 8.230 nan 0.000 0.465 130 T N 3.696 118.203 114.554 -0.078 0.000 2.909 130 T HA 0.630 4.980 4.350 0.001 0.000 0.299 130 T C -0.749 173.910 174.700 -0.068 0.000 1.073 130 T CA -0.168 61.881 62.100 -0.086 0.000 0.999 130 T CB 1.458 70.264 68.868 -0.102 0.000 1.098 130 T HN 0.649 nan 8.240 nan 0.000 0.477 131 S N 4.882 120.545 115.700 -0.061 0.000 2.433 131 S HA 0.582 5.052 4.470 0.001 0.000 0.310 131 S C -2.450 172.127 174.600 -0.039 0.000 1.097 131 S CA -0.837 57.345 58.200 -0.029 0.000 1.103 131 S CB 1.243 64.444 63.200 0.002 0.000 0.992 131 S HN 0.601 nan 8.310 nan 0.000 0.469 132 P HA 0.290 nan 4.420 nan 0.000 0.274 132 P C 0.189 177.501 177.300 0.019 0.000 1.237 132 P CA -0.690 62.378 63.100 -0.054 0.000 0.793 132 P CB 0.358 32.064 31.700 0.010 0.000 0.977 133 I N -1.253 119.338 120.570 0.035 0.000 3.378 133 I HA 0.159 4.330 4.170 0.001 0.000 0.284 133 I C 1.077 177.305 176.117 0.186 0.000 1.157 133 I CA -0.332 61.066 61.300 0.164 0.000 1.193 133 I CB 0.382 38.574 38.000 0.319 0.000 1.461 133 I HN 0.243 nan 8.210 nan 0.000 0.674 134 K N 0.228 120.748 120.400 0.201 0.000 2.155 134 K HA 0.118 4.438 4.320 0.001 0.000 0.203 134 K C 0.808 177.531 176.600 0.206 0.000 1.052 134 K CA 0.886 57.286 56.287 0.188 0.000 0.948 134 K CB -0.021 32.564 32.500 0.141 0.000 0.728 134 K HN 0.532 nan 8.250 nan 0.000 0.448 135 M N 1.859 121.550 119.600 0.152 0.000 2.194 135 M HA 0.047 4.527 4.480 0.001 0.000 0.347 135 M C -0.303 175.999 176.300 0.004 0.000 1.439 135 M CA 0.073 55.366 55.300 -0.012 0.000 1.131 135 M CB 0.150 32.769 32.600 0.031 0.000 1.733 135 M HN 0.065 nan 8.290 nan 0.000 0.467 136 F N 2.447 122.418 119.950 0.035 0.000 2.639 136 F HA 0.324 4.851 4.527 0.001 0.000 0.302 136 F C 1.265 177.052 175.800 -0.022 0.000 1.097 136 F CA -0.539 57.479 58.000 0.029 0.000 1.294 136 F CB -0.421 38.595 39.000 0.027 0.000 1.027 136 F HN 0.419 nan 8.300 nan 0.000 0.550 137 K N 0.909 121.109 120.400 -0.334 0.000 2.057 137 K HA -0.120 4.200 4.320 0.001 0.000 0.207 137 K C 0.862 177.275 176.600 -0.312 0.000 1.049 137 K CA 2.182 58.195 56.287 -0.458 0.000 0.931 137 K CB -0.442 31.473 32.500 -0.975 0.000 0.714 137 K HN 0.466 nan 8.250 nan 0.000 0.440 138 Y N -2.290 118.146 120.300 0.228 0.000 2.589 138 Y HA 0.157 4.708 4.550 0.001 0.000 0.271 138 Y C 2.290 178.408 175.900 0.362 0.000 1.107 138 Y CA -0.269 58.029 58.100 0.329 0.000 1.273 138 Y CB -0.874 37.796 38.460 0.349 0.000 1.266 138 Y HN 0.191 nan 8.280 nan 0.000 0.504 139 C N 2.375 121.919 119.300 0.406 0.000 2.436 139 C HA -0.060 4.400 4.460 0.001 0.000 0.277 139 C C -0.230 174.826 174.990 0.111 0.000 1.241 139 C CA 1.354 60.464 59.018 0.154 0.000 1.721 139 C CB -1.200 26.472 27.740 -0.114 0.000 2.043 139 C HN 0.279 nan 8.230 nan 0.000 0.472 140 P HA -0.131 nan 4.420 nan 0.000 0.214 140 P C 1.478 179.015 177.300 0.394 0.000 1.163 140 P CA 1.652 64.907 63.100 0.259 0.000 0.883 140 P CB -0.460 31.400 31.700 0.267 0.000 0.788 141 Y N 1.541 122.005 120.300 0.272 0.000 2.081 141 Y HA -0.239 4.311 4.550 0.001 0.000 0.280 141 Y C 1.997 178.100 175.900 0.338 0.000 1.163 141 Y CA 1.752 60.010 58.100 0.264 0.000 1.135 141 Y CB -1.030 37.547 38.460 0.195 0.000 0.970 141 Y HN 0.011 nan 8.280 nan 0.000 0.498 142 E N -0.039 120.200 120.200 0.064 0.000 2.150 142 E HA -0.184 4.167 4.350 0.001 0.000 0.193 142 E C 2.118 178.871 176.600 0.256 0.000 0.985 142 E CA 1.169 57.615 56.400 0.076 0.000 0.814 142 E CB -0.098 29.858 29.700 0.428 0.000 0.752 142 E HN 0.529 nan 8.360 nan 0.000 0.466 143 K N -0.003 120.520 120.400 0.205 0.000 2.057 143 K HA -0.139 4.182 4.320 0.001 0.000 0.206 143 K C 1.900 178.610 176.600 0.183 0.000 1.050 143 K CA 1.135 57.516 56.287 0.156 0.000 0.935 143 K CB -0.136 32.353 32.500 -0.018 0.000 0.715 143 K HN 0.141 nan 8.250 nan 0.000 0.439 144 Y N 0.733 121.105 120.300 0.120 0.000 2.181 144 Y HA -0.220 4.330 4.550 0.001 0.000 0.288 144 Y C 2.430 178.417 175.900 0.145 0.000 1.146 144 Y CA 1.360 59.539 58.100 0.132 0.000 1.164 144 Y CB -0.372 38.144 38.460 0.093 0.000 0.982 144 Y HN 0.092 nan 8.280 nan 0.000 0.515 145 A N -1.081 121.848 122.820 0.181 0.000 1.933 145 A HA -0.244 4.077 4.320 0.001 0.000 0.218 145 A C 2.002 179.846 177.584 0.433 0.000 1.175 145 A CA 1.493 53.622 52.037 0.154 0.000 0.628 145 A CB -1.298 17.556 19.000 -0.244 0.000 0.814 145 A HN 0.736 nan 8.150 nan 0.000 0.444 146 W N 0.268 121.757 121.300 0.314 0.000 2.381 146 W HA -0.128 4.533 4.660 0.001 0.000 0.301 146 W C 2.019 178.684 176.519 0.243 0.000 1.205 146 W CA 1.973 59.461 57.345 0.237 0.000 1.285 146 W CB -0.092 29.492 29.460 0.205 0.000 1.133 146 W HN 0.103 nan 8.180 nan 0.000 0.521 147 V N 0.598 120.887 119.914 0.625 0.000 2.343 147 V HA -0.329 3.792 4.120 0.001 0.000 0.247 147 V C 2.191 178.494 176.094 0.349 0.000 1.051 147 V CA 2.380 65.023 62.300 0.571 0.000 1.036 147 V CB -0.981 31.099 31.823 0.428 0.000 0.654 147 V HN 0.285 nan 8.190 nan 0.000 0.451 148 E N 0.454 120.806 120.200 0.252 0.000 2.085 148 E HA -0.313 4.037 4.350 0.001 0.000 0.194 148 E C 2.310 178.913 176.600 0.005 0.000 0.994 148 E CA 1.815 58.308 56.400 0.155 0.000 0.801 148 E CB -0.106 29.681 29.700 0.145 0.000 0.743 148 E HN 0.606 nan 8.360 nan 0.000 0.453 149 K N -0.674 119.665 120.400 -0.101 0.000 2.026 149 K HA -0.184 4.136 4.320 0.001 0.000 0.208 149 K C 1.633 177.825 176.600 -0.680 0.000 1.048 149 K CA 1.621 57.663 56.287 -0.409 0.000 0.929 149 K CB -0.137 31.995 32.500 -0.613 0.000 0.713 149 K HN 0.183 nan 8.250 nan 0.000 0.439 150 Y N -1.563 118.423 120.300 -0.524 0.000 2.510 150 Y HA 0.122 4.672 4.550 0.001 0.000 0.273 150 Y C 0.958 176.295 175.900 -0.939 0.000 1.119 150 Y CA 0.307 57.908 58.100 -0.832 0.000 1.286 150 Y CB 0.510 38.190 38.460 -1.301 0.000 1.061 150 Y HN 0.014 nan 8.280 nan 0.000 0.542 151 F N -1.109 118.740 119.950 -0.168 0.000 2.784 151 F HA 0.511 5.039 4.527 0.001 0.000 0.323 151 F C 1.161 176.901 175.800 -0.100 0.000 1.085 151 F CA 0.216 58.069 58.000 -0.244 0.000 1.196 151 F CB 0.601 39.312 39.000 -0.481 0.000 1.053 151 F HN -0.090 nan 8.300 nan 0.000 0.578 152 G N 1.064 109.920 108.800 0.093 0.000 2.699 152 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 152 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 152 G C -2.270 172.726 174.900 0.160 0.000 1.301 152 G CA -0.797 44.357 45.100 0.091 0.000 0.816 152 G HN -0.065 nan 8.290 nan 0.000 0.595 153 P HA -0.004 nan 4.420 nan 0.000 0.216 153 P C 1.206 178.585 177.300 0.133 0.000 1.150 153 P CA 1.644 64.817 63.100 0.121 0.000 0.837 153 P CB 0.070 31.818 31.700 0.082 0.000 0.786 154 D N -1.789 118.688 120.400 0.128 0.000 2.264 154 D HA -0.087 4.554 4.640 0.001 0.000 0.208 154 D C 1.484 177.846 176.300 0.104 0.000 0.966 154 D CA 0.697 54.758 54.000 0.102 0.000 0.864 154 D CB -0.768 40.085 40.800 0.087 0.000 0.933 154 D HN 0.197 nan 8.370 nan 0.000 0.499 155 F N 0.653 120.619 119.950 0.027 0.000 2.661 155 F HA 0.062 4.589 4.527 0.001 0.000 0.298 155 F C 1.924 177.718 175.800 -0.010 0.000 1.137 155 F CA 0.211 58.200 58.000 -0.018 0.000 1.454 155 F CB 0.100 39.108 39.000 0.014 0.000 1.103 155 F HN -0.111 nan 8.300 nan 0.000 0.577 156 L N -0.268 121.039 121.223 0.140 0.000 2.191 156 L HA -0.219 4.122 4.340 0.001 0.000 0.212 156 L C 1.957 178.855 176.870 0.048 0.000 1.103 156 L CA 1.269 56.194 54.840 0.142 0.000 0.769 156 L CB -0.634 41.563 42.059 0.231 0.000 0.908 156 L HN 0.163 nan 8.230 nan 0.000 0.438 157 E N -0.173 120.007 120.200 -0.033 0.000 2.333 157 E HA -0.191 4.159 4.350 0.001 0.000 0.198 157 E C 1.398 177.916 176.600 -0.137 0.000 1.007 157 E CA 0.540 56.908 56.400 -0.054 0.000 0.845 157 E CB 0.010 29.654 29.700 -0.093 0.000 0.766 157 E HN 0.510 nan 8.360 nan 0.000 0.507 158 Q N -0.053 119.538 119.800 -0.348 0.000 2.280 158 Q HA 0.210 4.551 4.340 0.001 0.000 0.201 158 Q C 0.356 176.277 176.000 -0.132 0.000 0.890 158 Q CA 0.126 55.625 55.803 -0.507 0.000 0.947 158 Q CB 0.565 28.592 28.738 -1.185 0.000 1.081 158 Q HN 0.313 nan 8.270 nan 0.000 0.502 159 I N 0.847 121.386 120.570 -0.051 0.000 2.396 159 I HA 0.203 4.373 4.170 0.001 0.000 0.292 159 I C -0.310 175.829 176.117 0.036 0.000 0.999 159 I CA -0.699 60.574 61.300 -0.045 0.000 1.310 159 I CB 1.589 39.456 38.000 -0.223 0.000 1.404 159 I HN -0.304 nan 8.210 nan 0.000 0.496 160 V N 7.594 127.521 119.914 0.021 0.000 2.409 160 V HA 0.357 4.478 4.120 0.001 0.000 0.290 160 V C -0.127 175.958 176.094 -0.016 0.000 1.017 160 V CA -0.527 61.782 62.300 0.015 0.000 0.841 160 V CB 1.658 33.471 31.823 -0.016 0.000 1.003 160 V HN 0.468 nan 8.190 nan 0.000 0.426 161 L N 4.484 125.711 121.223 0.008 0.000 2.264 161 L HA 0.764 5.105 4.340 0.001 0.000 0.289 161 L C 0.078 176.955 176.870 0.011 0.000 1.044 161 L CA 0.173 55.016 54.840 0.005 0.000 0.807 161 L CB 1.683 43.776 42.059 0.058 0.000 1.192 161 L HN 0.742 nan 8.230 nan 0.000 0.425 162 T N 1.464 116.016 114.554 -0.003 0.000 2.957 162 T HA 0.237 4.587 4.350 0.001 0.000 0.336 162 T C 0.173 174.876 174.700 0.005 0.000 1.462 162 T CA -0.587 61.514 62.100 0.003 0.000 1.073 162 T CB 1.745 70.612 68.868 -0.001 0.000 1.319 162 T HN 0.656 nan 8.240 nan 0.000 0.485 163 R N 1.874 122.385 120.500 0.017 0.000 2.240 163 R HA 0.221 4.561 4.340 0.001 0.000 0.203 163 R C 0.009 176.325 176.300 0.027 0.000 1.011 163 R CA 0.721 56.839 56.100 0.029 0.000 1.007 163 R CB 0.217 30.541 30.300 0.041 0.000 0.911 163 R HN 0.511 nan 8.270 nan 0.000 0.468 164 D N 0.088 120.501 120.400 0.023 0.000 2.453 164 D HA 0.151 4.791 4.640 0.001 0.000 0.238 164 D C -0.363 175.968 176.300 0.052 0.000 1.088 164 D CA -0.227 53.794 54.000 0.035 0.000 0.854 164 D CB 1.196 42.013 40.800 0.028 0.000 1.076 164 D HN 0.054 nan 8.370 nan 0.000 0.533 165 K N 1.025 121.471 120.400 0.076 0.000 2.426 165 K HA -0.002 4.319 4.320 0.001 0.000 0.193 165 K C 1.689 178.524 176.600 0.392 0.000 1.028 165 K CA 0.477 56.842 56.287 0.131 0.000 1.047 165 K CB 0.390 32.878 32.500 -0.020 0.000 0.821 165 K HN 0.423 nan 8.250 nan 0.000 0.513 166 T N -1.284 113.450 114.554 0.301 0.000 2.995 166 T HA -0.055 4.296 4.350 0.001 0.000 0.269 166 T C 1.888 176.603 174.700 0.025 0.000 1.091 166 T CA 0.822 63.024 62.100 0.170 0.000 1.128 166 T CB -0.357 68.504 68.868 -0.010 0.000 0.891 166 T HN 0.078 nan 8.240 nan 0.000 0.492 167 V N -0.680 119.266 119.914 0.053 0.000 3.623 167 V HA 0.405 4.525 4.120 0.001 0.000 0.271 167 V C 0.650 176.755 176.094 0.019 0.000 1.248 167 V CA -0.598 61.704 62.300 0.004 0.000 1.156 167 V CB -0.879 30.941 31.823 -0.005 0.000 0.870 167 V HN 0.298 nan 8.190 nan 0.000 0.453 168 V N 2.708 122.680 119.914 0.097 0.000 2.407 168 V HA 0.534 4.654 4.120 0.001 0.000 0.278 168 V C 0.553 176.730 176.094 0.138 0.000 1.037 168 V CA 0.348 62.690 62.300 0.070 0.000 0.900 168 V CB 1.291 33.146 31.823 0.054 0.000 0.983 168 V HN 0.662 nan 8.190 nan 0.000 0.459 169 S N 3.874 119.592 115.700 0.030 0.000 2.541 169 S HA 0.947 5.417 4.470 0.001 0.000 0.283 169 S C -0.280 174.375 174.600 0.091 0.000 1.196 169 S CA 0.019 58.247 58.200 0.047 0.000 1.062 169 S CB 1.955 65.140 63.200 -0.025 0.000 1.009 169 S HN 1.523 nan 8.310 nan 0.000 0.502 170 A N 1.507 124.438 122.820 0.186 0.000 2.483 170 A HA 0.561 4.882 4.320 0.001 0.000 0.294 170 A C -0.263 177.446 177.584 0.209 0.000 1.077 170 A CA -0.622 51.521 52.037 0.177 0.000 0.633 170 A CB -0.027 19.088 19.000 0.192 0.000 1.318 170 A HN 0.695 nan 8.150 nan 0.000 0.455 171 D N -0.601 119.906 120.400 0.178 0.000 2.240 171 D HA 0.215 4.855 4.640 0.001 0.000 0.206 171 D C 0.007 176.434 176.300 0.212 0.000 0.963 171 D CA 1.284 55.384 54.000 0.167 0.000 0.863 171 D CB 0.354 41.231 40.800 0.128 0.000 0.973 171 D HN 0.346 nan 8.370 nan 0.000 0.501 172 L N 0.630 121.975 121.223 0.203 0.000 2.434 172 L HA 0.394 4.734 4.340 0.001 0.000 0.260 172 L C -1.473 175.427 176.870 0.049 0.000 0.983 172 L CA -0.955 53.985 54.840 0.167 0.000 0.820 172 L CB 3.073 45.211 42.059 0.131 0.000 1.361 172 L HN -0.179 nan 8.230 nan 0.000 0.410 173 L N 3.553 124.731 121.223 -0.074 0.000 2.372 173 L HA 0.601 4.941 4.340 0.001 0.000 0.274 173 L C -1.178 175.613 176.870 -0.132 0.000 0.988 173 L CA 0.017 54.644 54.840 -0.356 0.000 0.833 173 L CB 1.457 42.835 42.059 -1.135 0.000 1.236 173 L HN 0.383 nan 8.230 nan 0.000 0.410 174 I N 5.145 125.669 120.570 -0.075 0.000 2.312 174 I HA 0.464 4.634 4.170 0.001 0.000 0.290 174 I C -0.750 175.340 176.117 -0.045 0.000 1.008 174 I CA -0.171 61.129 61.300 -0.000 0.000 1.226 174 I CB 1.254 39.263 38.000 0.015 0.000 1.371 174 I HN 0.580 nan 8.210 nan 0.000 0.468 175 D N 5.415 125.840 120.400 0.041 0.000 2.803 175 D HA 0.045 4.686 4.640 0.001 0.000 0.218 175 D C -0.285 176.100 176.300 0.142 0.000 1.245 175 D CA -0.351 53.639 54.000 -0.016 0.000 0.821 175 D CB 2.204 42.852 40.800 -0.253 0.000 1.626 175 D HN 0.613 nan 8.370 nan 0.000 0.487 176 D N 2.085 122.557 120.400 0.120 0.000 2.349 176 D HA -0.042 4.598 4.640 0.001 0.000 0.224 176 D C 0.610 177.052 176.300 0.236 0.000 1.029 176 D CA -0.131 53.993 54.000 0.207 0.000 0.879 176 D CB 0.244 41.198 40.800 0.257 0.000 0.906 176 D HN 0.166 nan 8.370 nan 0.000 0.528 177 R N 1.094 121.611 120.500 0.028 0.000 2.298 177 R HA 0.187 4.528 4.340 0.001 0.000 0.310 177 R C -1.784 174.423 176.300 -0.155 0.000 1.068 177 R CA -1.225 54.656 56.100 -0.366 0.000 0.957 177 R CB 1.163 30.925 30.300 -0.898 0.000 1.003 177 R HN -0.184 nan 8.270 nan 0.000 0.454 178 P HA -0.066 nan 4.420 nan 0.000 0.216 178 P C -0.785 176.524 177.300 0.016 0.000 1.153 178 P CA 1.227 64.333 63.100 0.011 0.000 0.844 178 P CB 0.361 32.057 31.700 -0.007 0.000 0.787 179 D N -0.058 120.260 120.400 -0.137 0.000 2.440 179 D HA 0.312 4.952 4.640 0.001 0.000 0.239 179 D C -0.184 176.028 176.300 -0.147 0.000 1.084 179 D CA -0.168 53.785 54.000 -0.078 0.000 0.843 179 D CB 1.433 42.202 40.800 -0.052 0.000 1.097 179 D HN 0.068 nan 8.370 nan 0.000 0.531 180 I N 2.342 122.863 120.570 -0.082 0.000 2.354 180 I HA 0.212 4.383 4.170 0.001 0.000 0.286 180 I C 0.437 176.591 176.117 0.062 0.000 1.007 180 I CA -0.286 60.959 61.300 -0.092 0.000 1.167 180 I CB 1.552 39.411 38.000 -0.234 0.000 1.320 180 I HN 0.247 nan 8.210 nan 0.000 0.458 181 T N 1.683 116.254 114.554 0.029 0.000 2.838 181 T HA 0.970 5.321 4.350 0.001 0.000 0.292 181 T C -0.188 174.535 174.700 0.037 0.000 1.113 181 T CA -0.683 61.440 62.100 0.039 0.000 1.008 181 T CB 2.613 71.492 68.868 0.020 0.000 1.259 181 T HN 0.800 nan 8.240 nan 0.000 0.520 182 G N -0.696 108.116 108.800 0.020 0.000 2.356 182 G HA2 0.557 4.517 3.960 0.001 0.000 0.281 182 G HA3 0.557 4.517 3.960 0.001 0.000 0.281 182 G C 0.645 175.543 174.900 -0.003 0.000 1.246 182 G CA 0.036 45.147 45.100 0.018 0.000 0.889 182 G HN 1.150 nan 8.290 nan 0.000 0.486 183 A N -0.805 122.011 122.820 -0.007 0.000 2.015 183 A HA 0.316 4.636 4.320 0.001 0.000 0.219 183 A C 1.121 178.681 177.584 -0.039 0.000 1.163 183 A CA 2.321 54.346 52.037 -0.019 0.000 0.646 183 A CB -0.282 18.709 19.000 -0.015 0.000 0.806 183 A HN 0.676 nan 8.150 nan 0.000 0.448 184 E N 0.510 120.676 120.200 -0.058 0.000 2.081 184 E HA 0.285 4.635 4.350 0.001 0.000 0.281 184 E C -1.753 174.778 176.600 -0.114 0.000 0.986 184 E CA -2.696 53.647 56.400 -0.095 0.000 0.796 184 E CB 1.132 30.751 29.700 -0.135 0.000 1.085 184 E HN 0.164 nan 8.360 nan 0.000 0.398 185 P HA -0.037 nan 4.420 nan 0.000 0.225 185 P C -0.205 177.019 177.300 -0.126 0.000 1.156 185 P CA 0.678 63.724 63.100 -0.090 0.000 0.787 185 P CB 0.226 31.889 31.700 -0.062 0.000 0.802 186 T N -2.913 111.545 114.554 -0.159 0.000 3.317 186 T HA 0.480 4.830 4.350 0.001 0.000 0.361 186 T C -2.950 171.571 174.700 -0.298 0.000 1.499 186 T CA -2.324 59.660 62.100 -0.193 0.000 1.529 186 T CB 0.521 69.310 68.868 -0.130 0.000 0.997 186 T HN -0.145 nan 8.240 nan 0.000 0.624 187 P HA 0.107 nan 4.420 nan 0.000 0.268 187 P C 1.134 178.038 177.300 -0.659 0.000 1.208 187 P CA -0.196 62.397 63.100 -0.845 0.000 0.777 187 P CB 0.683 31.296 31.700 -1.813 0.000 0.875 188 S N 0.647 116.007 115.700 -0.567 0.000 2.470 188 S HA 0.001 4.471 4.470 0.001 0.000 0.225 188 S C 0.617 175.133 174.600 -0.140 0.000 1.006 188 S CA -0.196 57.844 58.200 -0.267 0.000 0.934 188 S CB -0.557 62.561 63.200 -0.137 0.000 0.778 188 S HN 0.581 nan 8.310 nan 0.000 0.517 189 W N 1.806 123.105 121.300 -0.002 0.000 2.215 189 W HA 0.592 5.252 4.660 0.000 0.000 0.342 189 W C 0.107 176.644 176.519 0.030 0.000 1.237 189 W CA -0.974 56.381 57.345 0.016 0.000 1.283 189 W CB 0.249 29.718 29.460 0.015 0.000 1.131 189 W HN 0.109 nan 8.180 nan 0.000 0.606 190 E N 1.486 121.932 120.200 0.410 0.000 2.200 190 E HA 0.010 4.360 4.350 0.001 0.000 0.283 190 E C -0.739 176.103 176.600 0.403 0.000 1.015 190 E CA -0.450 56.147 56.400 0.329 0.000 0.819 190 E CB 0.612 30.420 29.700 0.179 0.000 1.081 190 E HN 0.508 nan 8.360 nan 0.000 0.397 191 H N 4.428 123.683 119.070 0.308 0.000 2.723 191 H HA 0.249 4.805 4.556 0.001 0.000 0.294 191 H C -1.066 174.270 175.328 0.012 0.000 1.079 191 H CA -0.803 55.289 56.048 0.073 0.000 1.411 191 H CB 0.749 30.569 29.762 0.098 0.000 1.439 191 H HN 0.201 nan 8.280 nan 0.000 0.474 192 V N 7.395 127.303 119.914 -0.010 0.000 2.370 192 V HA 0.038 4.159 4.120 0.001 0.000 0.279 192 V C -0.011 175.923 176.094 -0.266 0.000 1.029 192 V CA -0.757 61.445 62.300 -0.164 0.000 0.870 192 V CB 1.258 33.053 31.823 -0.046 0.000 0.984 192 V HN 0.581 nan 8.190 nan 0.000 0.451 193 L N 6.130 127.093 121.223 -0.434 0.000 2.361 193 L HA 0.394 4.734 4.340 0.001 0.000 0.278 193 L C -0.490 176.269 176.870 -0.185 0.000 1.113 193 L CA 0.352 55.004 54.840 -0.313 0.000 0.849 193 L CB 0.238 42.097 42.059 -0.332 0.000 1.155 193 L HN 0.547 nan 8.230 nan 0.000 0.452 194 F N 4.355 124.181 119.950 -0.205 0.000 2.438 194 F HA 0.302 4.830 4.527 0.001 0.000 0.356 194 F C 0.770 176.431 175.800 -0.233 0.000 1.099 194 F CA -0.115 57.732 58.000 -0.256 0.000 1.185 194 F CB 0.610 39.470 39.000 -0.232 0.000 1.115 194 F HN 0.566 nan 8.300 nan 0.000 0.526 195 T N 5.619 119.769 114.554 -0.673 0.000 2.930 195 T HA 0.525 4.875 4.350 0.001 0.000 0.306 195 T C -0.081 174.454 174.700 -0.276 0.000 1.045 195 T CA 0.205 62.040 62.100 -0.442 0.000 1.134 195 T CB 0.553 69.160 68.868 -0.435 0.000 0.961 195 T HN 0.767 nan 8.240 nan 0.000 0.545 196 A N 0.950 123.609 122.820 -0.269 0.000 2.594 196 A HA 0.529 4.849 4.320 0.001 0.000 0.291 196 A C 1.575 178.981 177.584 -0.297 0.000 1.105 196 A CA -0.625 51.259 52.037 -0.255 0.000 0.694 196 A CB 0.221 18.965 19.000 -0.427 0.000 1.291 196 A HN 1.070 nan 8.150 nan 0.000 0.410 197 C N -0.487 118.731 119.300 -0.137 0.000 2.403 197 C HA -0.176 4.284 4.460 0.001 0.000 0.277 197 C C 2.066 177.030 174.990 -0.043 0.000 1.248 197 C CA 1.962 60.950 59.018 -0.051 0.000 1.762 197 C CB -2.206 25.576 27.740 0.071 0.000 2.014 197 C HN 1.076 nan 8.230 nan 0.000 0.486 198 H N 2.093 121.188 119.070 0.042 0.000 2.555 198 H HA 0.140 4.697 4.556 0.001 0.000 0.269 198 H C 1.242 176.599 175.328 0.048 0.000 0.988 198 H CA 1.285 57.364 56.048 0.051 0.000 1.178 198 H CB -0.721 29.056 29.762 0.026 0.000 1.373 198 H HN 0.737 nan 8.280 nan 0.000 0.588 199 N N 0.233 118.800 118.700 -0.223 0.000 2.160 199 N HA -0.086 4.655 4.740 0.001 0.000 0.226 199 N C 1.175 176.605 175.510 -0.133 0.000 1.256 199 N CA 0.234 53.235 53.050 -0.080 0.000 0.890 199 N CB -0.190 38.244 38.487 -0.089 0.000 1.116 199 N HN 0.654 nan 8.380 nan 0.000 0.517 200 Q N -0.360 119.308 119.800 -0.219 0.000 2.364 200 Q HA -0.097 4.243 4.340 0.001 0.000 0.207 200 Q C 0.328 176.128 176.000 -0.333 0.000 0.970 200 Q CA 1.353 56.973 55.803 -0.305 0.000 0.888 200 Q CB -0.605 27.896 28.738 -0.395 0.000 0.951 200 Q HN 0.592 nan 8.270 nan 0.000 0.469 201 H N -0.130 118.930 119.070 -0.017 0.000 2.551 201 H HA 0.320 4.876 4.556 0.001 0.000 0.271 201 H C -0.191 175.135 175.328 -0.004 0.000 0.984 201 H CA -0.475 55.570 56.048 -0.005 0.000 1.164 201 H CB 0.471 30.236 29.762 0.005 0.000 1.437 201 H HN 0.080 nan 8.280 nan 0.000 0.550 202 L N 1.976 123.235 121.223 0.060 0.000 2.410 202 L HA 0.061 4.402 4.340 0.001 0.000 0.273 202 L C 0.407 177.288 176.870 0.017 0.000 1.152 202 L CA 0.024 54.889 54.840 0.042 0.000 0.855 202 L CB 0.814 42.886 42.059 0.023 0.000 1.129 202 L HN 0.314 nan 8.230 nan 0.000 0.463 203 Q N 4.020 123.834 119.800 0.023 0.000 2.294 203 Q HA 0.433 4.773 4.340 0.001 0.000 0.257 203 Q C -1.063 174.936 176.000 -0.002 0.000 0.955 203 Q CA -0.486 55.323 55.803 0.010 0.000 0.936 203 Q CB 0.961 29.708 28.738 0.016 0.000 1.188 203 Q HN 0.552 nan 8.270 nan 0.000 0.420 204 L N 2.496 123.709 121.223 -0.016 0.000 2.375 204 L HA 0.320 4.660 4.340 0.001 0.000 0.268 204 L C 0.255 177.116 176.870 -0.015 0.000 1.058 204 L CA -1.108 53.718 54.840 -0.024 0.000 0.803 204 L CB 1.270 43.298 42.059 -0.052 0.000 1.212 204 L HN 0.555 nan 8.230 nan 0.000 0.451 205 Q N 1.748 121.541 119.800 -0.011 0.000 2.281 205 Q HA 0.099 4.439 4.340 0.001 0.000 0.267 205 Q C -1.603 174.392 176.000 -0.009 0.000 1.053 205 Q CA -1.402 54.398 55.803 -0.005 0.000 0.905 205 Q CB 1.073 29.811 28.738 0.000 0.000 1.195 205 Q HN 0.304 nan 8.270 nan 0.000 0.398 206 P HA -0.289 nan 4.420 nan 0.000 0.237 206 P C -1.271 176.024 177.300 -0.008 0.000 1.091 206 P CA 2.213 65.308 63.100 -0.007 0.000 1.015 206 P CB -0.728 30.970 31.700 -0.003 0.000 0.745 207 P HA -0.126 nan 4.420 nan 0.000 0.215 207 P C 0.282 177.576 177.300 -0.011 0.000 1.153 207 P CA 1.161 64.259 63.100 -0.003 0.000 0.853 207 P CB -0.241 31.462 31.700 0.003 0.000 0.788 208 R N 0.543 121.029 120.500 -0.022 0.000 2.585 208 R HA 0.211 4.552 4.340 0.001 0.000 0.275 208 R C 0.515 176.772 176.300 -0.072 0.000 1.018 208 R CA 0.308 56.376 56.100 -0.053 0.000 1.072 208 R CB 0.242 30.500 30.300 -0.070 0.000 0.953 208 R HN 0.088 nan 8.270 nan 0.000 0.419 209 R N 1.112 121.552 120.500 -0.100 0.000 2.832 209 R HA 0.419 4.760 4.340 0.001 0.000 0.271 209 R C -0.512 175.673 176.300 -0.191 0.000 0.996 209 R CA -0.641 55.396 56.100 -0.106 0.000 0.977 209 R CB 1.481 31.741 30.300 -0.066 0.000 1.168 209 R HN 0.500 nan 8.270 nan 0.000 0.482 210 R N 1.459 121.816 120.500 -0.238 0.000 2.803 210 R HA 0.471 4.811 4.340 0.001 0.000 0.276 210 R C -1.457 174.566 176.300 -0.462 0.000 0.978 210 R CA -1.159 54.691 56.100 -0.417 0.000 0.939 210 R CB 1.702 31.599 30.300 -0.671 0.000 1.179 210 R HN 0.278 nan 8.270 nan 0.000 0.472 211 L N 1.790 122.722 121.223 -0.485 0.000 2.319 211 L HA 0.347 4.688 4.340 0.001 0.000 0.281 211 L C 0.051 176.494 176.870 -0.713 0.000 1.005 211 L CA -0.055 54.534 54.840 -0.419 0.000 0.828 211 L CB 1.141 43.047 42.059 -0.255 0.000 1.227 211 L HN 0.644 nan 8.230 nan 0.000 0.415 212 H N 1.537 120.367 119.070 -0.400 0.000 2.470 212 H HA 0.276 4.833 4.556 0.001 0.000 0.289 212 H C 0.366 175.312 175.328 -0.637 0.000 1.033 212 H CA 0.779 56.551 56.048 -0.459 0.000 1.331 212 H CB 0.208 29.815 29.762 -0.257 0.000 1.414 212 H HN 0.719 nan 8.280 nan 0.000 0.545 213 S N -2.956 112.426 115.700 -0.530 0.000 2.663 213 S HA 0.012 4.482 4.470 0.001 0.000 0.264 213 S C -0.652 173.876 174.600 -0.121 0.000 1.112 213 S CA -1.056 56.892 58.200 -0.420 0.000 0.823 213 S CB -0.271 62.886 63.200 -0.072 0.000 1.111 213 S HN 0.258 nan 8.310 nan 0.000 0.476 214 W N 0.587 122.068 121.300 0.302 0.000 2.800 214 W HA 0.319 4.980 4.660 0.001 0.000 0.249 214 W C 2.419 179.120 176.519 0.302 0.000 1.294 214 W CA 0.480 58.019 57.345 0.323 0.000 1.402 214 W CB -0.075 29.518 29.460 0.222 0.000 1.126 214 W HN 0.889 nan 8.180 nan 0.000 0.652 215 A N -0.389 122.649 122.820 0.363 0.000 2.066 215 A HA -0.091 4.230 4.320 0.001 0.000 0.218 215 A C 0.945 178.649 177.584 0.198 0.000 1.157 215 A CA 0.847 53.037 52.037 0.256 0.000 0.670 215 A CB -0.523 18.567 19.000 0.150 0.000 0.804 215 A HN 0.071 nan 8.150 nan 0.000 0.453 216 D N 0.214 120.717 120.400 0.172 0.000 2.369 216 D HA 0.071 4.711 4.640 0.001 0.000 0.241 216 D C -0.467 175.922 176.300 0.148 0.000 1.271 216 D CA -0.173 53.898 54.000 0.119 0.000 0.942 216 D CB 0.385 41.238 40.800 0.088 0.000 1.129 216 D HN 0.085 nan 8.370 nan 0.000 0.476 217 D N 1.721 122.160 120.400 0.065 0.000 2.517 217 D HA 0.019 4.660 4.640 0.001 0.000 0.220 217 D C 1.038 177.340 176.300 0.004 0.000 1.158 217 D CA -0.460 53.520 54.000 -0.032 0.000 0.992 217 D CB -0.303 40.466 40.800 -0.052 0.000 1.058 217 D HN 0.448 nan 8.370 nan 0.000 0.516 218 W N 2.903 124.273 121.300 0.118 0.000 2.436 218 W HA -0.035 4.625 4.660 0.001 0.000 0.284 218 W C 0.963 177.557 176.519 0.126 0.000 1.225 218 W CA -0.006 57.420 57.345 0.135 0.000 1.271 218 W CB -0.457 29.174 29.460 0.285 0.000 1.114 218 W HN 0.161 nan 8.180 nan 0.000 0.559 219 K N 1.158 121.223 120.400 -0.558 0.000 2.097 219 K HA -0.079 4.242 4.320 0.001 0.000 0.206 219 K C 2.585 179.123 176.600 -0.103 0.000 1.049 219 K CA 1.828 57.880 56.287 -0.391 0.000 0.933 219 K CB -0.442 31.672 32.500 -0.643 0.000 0.717 219 K HN 0.121 nan 8.250 nan 0.000 0.442 220 A N 1.475 124.236 122.820 -0.098 0.000 1.933 220 A HA -0.131 4.189 4.320 0.001 0.000 0.218 220 A C 2.092 179.691 177.584 0.024 0.000 1.175 220 A CA 1.177 53.194 52.037 -0.032 0.000 0.628 220 A CB -0.528 18.452 19.000 -0.034 0.000 0.814 220 A HN 0.162 nan 8.150 nan 0.000 0.444 221 I N -0.911 119.697 120.570 0.064 0.000 2.179 221 I HA -0.244 3.926 4.170 0.001 0.000 0.242 221 I C 2.286 178.471 176.117 0.113 0.000 1.088 221 I CA 0.972 62.327 61.300 0.092 0.000 1.357 221 I CB -0.381 37.692 38.000 0.121 0.000 1.051 221 I HN 0.229 nan 8.210 nan 0.000 0.409 222 L N 0.544 121.865 121.223 0.163 0.000 2.012 222 L HA -0.266 4.074 4.340 0.001 0.000 0.210 222 L C 2.094 179.029 176.870 0.109 0.000 1.073 222 L CA 1.904 56.844 54.840 0.168 0.000 0.748 222 L CB -0.896 41.307 42.059 0.240 0.000 0.891 222 L HN 0.214 nan 8.230 nan 0.000 0.431 223 D N -1.099 119.347 120.400 0.077 0.000 2.178 223 D HA -0.144 4.496 4.640 0.001 0.000 0.201 223 D C 2.340 178.667 176.300 0.045 0.000 0.980 223 D CA 1.426 55.456 54.000 0.051 0.000 0.842 223 D CB -0.194 40.619 40.800 0.021 0.000 0.948 223 D HN 0.435 nan 8.370 nan 0.000 0.472 224 S N -0.057 115.670 115.700 0.045 0.000 2.469 224 S HA -0.095 4.375 4.470 0.001 0.000 0.238 224 S C 1.498 176.126 174.600 0.047 0.000 0.998 224 S CA 0.691 58.915 58.200 0.039 0.000 0.957 224 S CB 0.020 63.242 63.200 0.036 0.000 0.764 224 S HN 0.027 nan 8.310 nan 0.000 0.514 225 K N 0.797 121.233 120.400 0.061 0.000 2.358 225 K HA 0.292 4.613 4.320 0.001 0.000 0.197 225 K C 0.501 177.137 176.600 0.061 0.000 1.025 225 K CA 0.009 56.335 56.287 0.065 0.000 1.104 225 K CB 0.226 32.777 32.500 0.085 0.000 0.855 225 K HN 0.483 nan 8.250 nan 0.000 0.531 226 R N 1.968 122.502 120.500 0.057 0.000 2.577 226 R HA 0.206 4.547 4.340 0.001 0.000 0.269 226 R C -1.616 174.708 176.300 0.040 0.000 1.084 226 R CA -1.262 54.870 56.100 0.052 0.000 1.163 226 R CB -0.321 30.010 30.300 0.052 0.000 1.100 226 R HN 0.033 nan 8.270 nan 0.000 0.547 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.118 63.100 0.029 0.000 0.800 227 P CB 0.000 31.717 31.700 0.029 0.000 0.726