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 3lwa_1_A DATA FIRST_RESID 37 DATA SEQUENCE GGTFQFHSPD GKXEIFYDEA DRQQLPDIGG DSLXEEGTQI NLSDFENQVV DATA SEQUENCE ILNAWGQWCA PCRSESDDLQ IIHEELQAAG XXXTPGGTVL GINVRDYSRD DATA SEQUENCE IAQDFVTDNG LDYPSIYDPP FXTAASLGGV PASVIPTTIV LDKQHRPAAV DATA SEQUENCE FLREVTSKDV LDVALPLVDE 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 37 G C 0.000 174.922 174.900 0.036 0.000 0.946 37 G CA 0.000 45.117 45.100 0.028 0.000 0.502 38 G N -0.908 107.917 108.800 0.042 0.000 2.949 38 G HA2 0.709 4.669 3.960 -0.001 0.000 0.285 38 G HA3 0.709 4.669 3.960 -0.001 0.000 0.285 38 G C 0.565 175.499 174.900 0.057 0.000 1.395 38 G CA 0.510 45.645 45.100 0.058 0.000 0.901 38 G HN 0.749 nan 8.290 nan 0.000 0.519 39 T N -3.132 111.470 114.554 0.079 0.000 2.986 39 T HA 0.254 4.604 4.350 -0.001 0.000 0.264 39 T C 0.405 175.155 174.700 0.085 0.000 0.964 39 T CA -0.234 61.904 62.100 0.062 0.000 0.895 39 T CB -0.093 68.804 68.868 0.049 0.000 1.163 39 T HN 0.324 nan 8.240 nan 0.000 0.517 40 F N 3.939 123.871 119.950 -0.031 0.000 2.602 40 F HA 0.468 4.994 4.527 -0.001 0.000 0.385 40 F C 0.320 176.111 175.800 -0.016 0.000 1.063 40 F CA 0.007 57.978 58.000 -0.049 0.000 1.233 40 F CB -0.154 38.810 39.000 -0.060 0.000 1.067 40 F HN 0.428 nan 8.300 nan 0.000 0.564 41 Q N 7.139 126.504 119.800 -0.725 0.000 2.321 41 Q HA 0.503 4.842 4.340 -0.001 0.000 0.270 41 Q C -1.766 173.738 176.000 -0.825 0.000 1.032 41 Q CA -0.828 54.611 55.803 -0.607 0.000 0.784 41 Q CB 1.465 30.039 28.738 -0.274 0.000 1.264 41 Q HN 0.742 nan 8.270 nan 0.000 0.448 42 F N 1.537 121.025 119.950 -0.770 0.000 2.404 42 F HA 0.754 5.280 4.527 -0.001 0.000 0.339 42 F C 0.266 175.958 175.800 -0.180 0.000 1.105 42 F CA 0.119 57.848 58.000 -0.451 0.000 1.087 42 F CB 0.957 39.825 39.000 -0.220 0.000 1.143 42 F HN 0.960 nan 8.300 nan 0.000 0.491 43 H N 1.593 120.038 119.070 -1.041 0.000 2.947 43 H HA 0.671 5.226 4.556 -0.001 0.000 0.354 43 H C -1.299 173.519 175.328 -0.850 0.000 1.085 43 H CA -0.444 55.121 56.048 -0.804 0.000 1.253 43 H CB 1.392 30.938 29.762 -0.360 0.000 1.757 43 H HN 0.632 nan 8.280 nan 0.000 0.523 44 S N 3.356 118.684 115.700 -0.621 0.000 2.216 44 S HA 0.308 4.777 4.470 -0.001 0.000 0.156 44 S C -1.830 172.682 174.600 -0.147 0.000 1.665 44 S CA -0.532 57.478 58.200 -0.316 0.000 1.262 44 S CB 0.528 63.620 63.200 -0.180 0.000 1.207 44 S HN 0.766 nan 8.310 nan 0.000 0.427 45 P HA 0.192 nan 4.420 nan 0.000 0.241 45 P C 0.604 177.878 177.300 -0.044 0.000 1.191 45 P CA 0.742 63.798 63.100 -0.074 0.000 0.771 45 P CB -0.091 31.565 31.700 -0.074 0.000 0.929 46 D N -0.595 119.780 120.400 -0.043 0.000 2.363 46 D HA 0.328 4.967 4.640 -0.001 0.000 0.214 46 D C 1.414 177.710 176.300 -0.007 0.000 1.093 46 D CA 0.393 54.380 54.000 -0.023 0.000 0.837 46 D CB -0.514 40.272 40.800 -0.024 0.000 0.948 46 D HN 0.193 nan 8.370 nan 0.000 0.507 47 G N -1.142 107.657 108.800 -0.002 0.000 2.155 47 G HA2 0.106 4.065 3.960 -0.001 0.000 0.257 47 G HA3 0.106 4.065 3.960 -0.001 0.000 0.257 47 G C 0.894 175.810 174.900 0.027 0.000 0.983 47 G CA 1.360 46.471 45.100 0.019 0.000 0.676 47 G HN 1.290 nan 8.290 nan 0.000 0.528 51 I N 2.304 122.422 120.570 -0.753 0.000 2.569 51 I HA 0.507 4.676 4.170 -0.001 0.000 0.290 51 I C -1.264 174.216 176.117 -1.060 0.000 1.088 51 I CA -0.805 60.099 61.300 -0.660 0.000 1.047 51 I CB 1.316 39.097 38.000 -0.365 0.000 1.237 51 I HN 0.432 nan 8.210 nan 0.000 0.421 52 F N 4.734 124.377 119.950 -0.511 0.000 2.508 52 F HA 0.558 5.085 4.527 -0.001 0.000 0.325 52 F C -0.786 174.703 175.800 -0.518 0.000 1.090 52 F CA -0.749 56.992 58.000 -0.431 0.000 0.945 52 F CB 1.414 40.286 39.000 -0.213 0.000 1.156 52 F HN 0.185 nan 8.300 nan 0.000 0.463 53 Y N 1.333 121.739 120.300 0.177 0.000 2.328 53 Y HA 0.319 4.868 4.550 -0.001 0.000 0.333 53 Y C -0.070 175.893 175.900 0.106 0.000 0.958 53 Y CA -1.389 56.786 58.100 0.125 0.000 1.167 53 Y CB 0.698 39.228 38.460 0.116 0.000 1.151 53 Y HN 0.480 nan 8.280 nan 0.000 0.470 54 D N 2.027 122.552 120.400 0.209 0.000 2.400 54 D HA -0.058 4.582 4.640 -0.001 0.000 0.238 54 D C 1.190 177.572 176.300 0.137 0.000 1.157 54 D CA 0.219 54.301 54.000 0.136 0.000 0.889 54 D CB 0.935 41.791 40.800 0.093 0.000 1.199 54 D HN 0.752 nan 8.370 nan 0.000 0.436 55 E N 1.159 121.417 120.200 0.096 0.000 2.086 55 E HA -0.285 4.065 4.350 -0.001 0.000 0.200 55 E C 1.712 178.354 176.600 0.069 0.000 1.012 55 E CA 1.581 58.027 56.400 0.077 0.000 0.812 55 E CB 0.048 29.780 29.700 0.053 0.000 0.743 55 E HN 0.537 nan 8.360 nan 0.000 0.453 56 A N 0.209 123.067 122.820 0.064 0.000 2.067 56 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 56 A C 1.852 179.475 177.584 0.064 0.000 1.158 56 A CA 1.884 53.954 52.037 0.054 0.000 0.661 56 A CB -0.755 18.271 19.000 0.044 0.000 0.801 56 A HN 0.503 nan 8.150 nan 0.000 0.452 57 D N -0.477 119.980 120.400 0.094 0.000 2.328 57 D HA 0.239 4.878 4.640 -0.001 0.000 0.221 57 D C 0.898 177.256 176.300 0.097 0.000 1.072 57 D CA -0.302 53.766 54.000 0.112 0.000 0.850 57 D CB -0.281 40.623 40.800 0.173 0.000 0.922 57 D HN 0.540 nan 8.370 nan 0.000 0.516 58 R N 0.280 120.823 120.500 0.072 0.000 2.441 58 R HA 0.521 4.860 4.340 -0.001 0.000 0.284 58 R C -0.068 176.241 176.300 0.016 0.000 1.070 58 R CA 0.027 56.140 56.100 0.020 0.000 1.047 58 R CB 1.007 31.323 30.300 0.026 0.000 1.016 58 R HN 0.393 nan 8.270 nan 0.000 0.477 59 Q N 1.285 121.091 119.800 0.010 0.000 2.378 59 Q HA 0.249 4.588 4.340 -0.001 0.000 0.276 59 Q C -0.861 175.162 176.000 0.038 0.000 1.083 59 Q CA -0.905 54.937 55.803 0.064 0.000 0.856 59 Q CB 2.479 31.313 28.738 0.161 0.000 1.383 59 Q HN 0.443 nan 8.270 nan 0.000 0.458 60 Q N 0.665 120.500 119.800 0.059 0.000 2.222 60 Q HA 0.530 4.869 4.340 -0.001 0.000 0.252 60 Q C -0.859 175.177 176.000 0.061 0.000 0.926 60 Q CA -0.382 55.445 55.803 0.041 0.000 0.899 60 Q CB 1.328 30.090 28.738 0.040 0.000 1.250 60 Q HN 0.356 nan 8.270 nan 0.000 0.441 61 L N 2.009 123.253 121.223 0.035 0.000 2.352 61 L HA 0.565 4.904 4.340 -0.001 0.000 0.269 61 L C -2.042 174.862 176.870 0.056 0.000 1.034 61 L CA -2.261 52.607 54.840 0.046 0.000 0.806 61 L CB 0.743 42.801 42.059 -0.001 0.000 1.244 61 L HN 0.477 nan 8.230 nan 0.000 0.447 62 P HA 0.022 nan 4.420 nan 0.000 0.274 62 P C -0.967 176.369 177.300 0.059 0.000 1.260 62 P CA -0.414 62.718 63.100 0.053 0.000 0.793 62 P CB 0.367 32.096 31.700 0.047 0.000 1.048 63 D N 0.703 121.139 120.400 0.060 0.000 2.545 63 D HA 0.060 4.699 4.640 -0.001 0.000 0.227 63 D C -0.085 176.253 176.300 0.063 0.000 1.150 63 D CA -0.157 53.886 54.000 0.070 0.000 1.046 63 D CB -0.990 39.849 40.800 0.066 0.000 1.098 63 D HN 0.019 nan 8.370 nan 0.000 0.502 64 I N 2.189 122.795 120.570 0.061 0.000 2.826 64 I HA 0.261 4.431 4.170 -0.001 0.000 0.295 64 I C 1.366 177.527 176.117 0.073 0.000 1.213 64 I CA 0.381 61.718 61.300 0.061 0.000 1.436 64 I CB 0.067 38.098 38.000 0.052 0.000 1.348 64 I HN 0.360 nan 8.210 nan 0.000 0.570 65 G N 3.128 111.971 108.800 0.072 0.000 2.660 65 G HA2 0.807 4.767 3.960 -0.001 0.000 0.290 65 G HA3 0.807 4.767 3.960 -0.001 0.000 0.290 65 G C -0.792 174.154 174.900 0.075 0.000 1.432 65 G CA -0.121 45.026 45.100 0.078 0.000 0.807 65 G HN 0.960 nan 8.290 nan 0.000 0.485 66 G N -0.927 107.922 108.800 0.081 0.000 2.430 66 G HA2 0.452 4.412 3.960 -0.001 0.000 0.300 66 G HA3 0.452 4.412 3.960 -0.001 0.000 0.300 66 G C -1.916 173.038 174.900 0.090 0.000 1.330 66 G CA -0.589 44.557 45.100 0.077 0.000 0.813 66 G HN 0.698 nan 8.290 nan 0.000 0.487 67 D N 0.223 120.683 120.400 0.100 0.000 2.424 67 D HA 0.407 5.047 4.640 -0.001 0.000 0.244 67 D C 0.889 177.269 176.300 0.133 0.000 1.134 67 D CA 0.494 54.562 54.000 0.113 0.000 0.881 67 D CB 1.259 42.142 40.800 0.137 0.000 1.191 67 D HN 0.418 nan 8.370 nan 0.000 0.445 68 S N 3.202 118.965 115.700 0.106 0.000 2.549 68 S HA 0.109 4.578 4.470 -0.001 0.000 0.286 68 S C 0.215 174.874 174.600 0.099 0.000 1.314 68 S CA -0.870 57.395 58.200 0.108 0.000 1.062 68 S CB 0.160 63.409 63.200 0.081 0.000 0.865 68 S HN 0.443 nan 8.310 nan 0.000 0.498 72 E N -0.011 120.186 120.200 -0.004 0.000 2.480 72 E HA 0.354 4.703 4.350 -0.001 0.000 0.258 72 E C 1.417 178.027 176.600 0.017 0.000 0.984 72 E CA 1.885 58.286 56.400 0.003 0.000 0.930 72 E CB 0.261 29.950 29.700 -0.018 0.000 0.936 72 E HN 1.587 nan 8.360 nan 0.000 0.466 73 G N 3.374 112.193 108.800 0.031 0.000 2.213 73 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.226 73 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.226 73 G C 0.194 175.112 174.900 0.029 0.000 0.992 73 G CA 0.147 45.264 45.100 0.029 0.000 0.632 73 G HN 0.603 nan 8.290 nan 0.000 0.511 74 T N 3.013 117.586 114.554 0.032 0.000 2.749 74 T HA 0.571 4.921 4.350 -0.001 0.000 0.287 74 T C 0.027 174.752 174.700 0.043 0.000 0.970 74 T CA -0.411 61.708 62.100 0.031 0.000 0.980 74 T CB 1.738 70.623 68.868 0.028 0.000 0.924 74 T HN 0.219 nan 8.240 nan 0.000 0.456 75 Q N 2.412 122.234 119.800 0.037 0.000 2.340 75 Q HA 0.436 4.775 4.340 -0.001 0.000 0.249 75 Q C -0.257 175.771 176.000 0.046 0.000 0.957 75 Q CA -0.000 55.830 55.803 0.046 0.000 0.882 75 Q CB 1.385 30.145 28.738 0.036 0.000 1.235 75 Q HN 0.623 nan 8.270 nan 0.000 0.439 76 I N 2.099 122.712 120.570 0.072 0.000 2.465 76 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 76 I C -0.517 175.658 176.117 0.097 0.000 1.014 76 I CA -0.625 60.727 61.300 0.088 0.000 1.093 76 I CB 1.891 39.995 38.000 0.172 0.000 1.267 76 I HN 0.483 nan 8.210 nan 0.000 0.431 77 N N 3.765 122.505 118.700 0.067 0.000 2.405 77 N HA 0.489 5.228 4.740 -0.001 0.000 0.285 77 N C 0.576 176.169 175.510 0.137 0.000 1.262 77 N CA -0.867 52.234 53.050 0.085 0.000 0.773 77 N CB 2.072 40.587 38.487 0.046 0.000 1.490 77 N HN 0.454 nan 8.380 nan 0.000 0.486 78 L N 0.071 121.382 121.223 0.146 0.000 2.079 78 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 78 L C 1.938 178.945 176.870 0.229 0.000 1.081 78 L CA 1.316 56.249 54.840 0.156 0.000 0.752 78 L CB -0.569 41.505 42.059 0.025 0.000 0.896 78 L HN 0.682 nan 8.230 nan 0.000 0.433 79 S N -1.638 114.154 115.700 0.152 0.000 2.507 79 S HA -0.140 4.330 4.470 -0.001 0.000 0.235 79 S C 1.278 175.884 174.600 0.010 0.000 0.988 79 S CA 0.865 59.137 58.200 0.120 0.000 0.944 79 S CB -0.372 62.868 63.200 0.067 0.000 0.762 79 S HN 0.395 nan 8.310 nan 0.000 0.526 80 D N 0.703 121.014 120.400 -0.148 0.000 2.348 80 D HA 0.077 4.716 4.640 -0.001 0.000 0.216 80 D C -0.234 175.700 176.300 -0.610 0.000 0.970 80 D CA 0.663 54.385 54.000 -0.465 0.000 0.889 80 D CB -0.126 40.217 40.800 -0.762 0.000 0.912 80 D HN 0.544 nan 8.370 nan 0.000 0.524 81 F N 0.996 121.028 119.950 0.137 0.000 2.818 81 F HA 0.191 4.718 4.527 -0.001 0.000 0.369 81 F C 0.599 176.570 175.800 0.284 0.000 1.327 81 F CA -0.788 57.311 58.000 0.164 0.000 1.211 81 F CB 0.221 39.280 39.000 0.098 0.000 1.036 81 F HN -0.401 nan 8.300 nan 0.000 0.510 82 E N 0.858 121.216 120.200 0.264 0.000 2.452 82 E HA -0.033 4.316 4.350 -0.001 0.000 0.261 82 E C 0.558 177.195 176.600 0.062 0.000 0.987 82 E CA 0.436 56.900 56.400 0.106 0.000 0.926 82 E CB 0.130 29.848 29.700 0.029 0.000 0.934 82 E HN 0.550 nan 8.360 nan 0.000 0.452 83 N N 0.965 119.622 118.700 -0.071 0.000 2.863 83 N HA -0.235 4.504 4.740 -0.001 0.000 0.245 83 N C -0.597 174.953 175.510 0.066 0.000 1.001 83 N CA 0.806 53.842 53.050 -0.023 0.000 0.901 83 N CB -0.590 37.896 38.487 -0.002 0.000 1.124 83 N HN 0.473 nan 8.380 nan 0.000 0.582 84 Q N 0.357 120.269 119.800 0.186 0.000 2.266 84 Q HA 0.585 4.924 4.340 -0.001 0.000 0.261 84 Q C -0.214 175.923 176.000 0.229 0.000 0.985 84 Q CA -0.852 55.070 55.803 0.198 0.000 0.873 84 Q CB 2.460 31.338 28.738 0.234 0.000 1.306 84 Q HN -0.032 nan 8.270 nan 0.000 0.447 85 V N 2.269 122.255 119.914 0.119 0.000 2.655 85 V HA 0.086 4.205 4.120 -0.001 0.000 0.300 85 V C -0.169 175.939 176.094 0.023 0.000 1.044 85 V CA 0.114 62.467 62.300 0.090 0.000 1.095 85 V CB 1.036 32.887 31.823 0.048 0.000 0.952 85 V HN 0.480 nan 8.190 nan 0.000 0.485 86 V N 5.934 125.837 119.914 -0.019 0.000 2.588 86 V HA 0.456 4.575 4.120 -0.001 0.000 0.304 86 V C -0.378 175.654 176.094 -0.104 0.000 1.042 86 V CA -0.627 61.586 62.300 -0.145 0.000 0.877 86 V CB 1.969 33.624 31.823 -0.280 0.000 0.996 86 V HN 0.574 nan 8.190 nan 0.000 0.425 87 I N 5.796 126.293 120.570 -0.121 0.000 2.337 87 I HA 0.372 4.541 4.170 -0.001 0.000 0.285 87 I C -0.032 176.019 176.117 -0.110 0.000 1.041 87 I CA -0.326 60.921 61.300 -0.089 0.000 1.199 87 I CB 1.027 38.967 38.000 -0.100 0.000 1.370 87 I HN 0.406 nan 8.210 nan 0.000 0.470 88 L N 6.514 127.696 121.223 -0.069 0.000 2.380 88 L HA 0.327 4.667 4.340 -0.001 0.000 0.273 88 L C 0.613 177.474 176.870 -0.014 0.000 1.138 88 L CA 0.073 54.889 54.840 -0.041 0.000 0.832 88 L CB 0.534 42.584 42.059 -0.014 0.000 1.124 88 L HN 0.597 nan 8.230 nan 0.000 0.454 89 N N 2.613 121.316 118.700 0.005 0.000 2.480 89 N HA 0.410 5.149 4.740 -0.001 0.000 0.289 89 N C -1.224 174.353 175.510 0.112 0.000 1.073 89 N CA -0.456 52.611 53.050 0.029 0.000 0.885 89 N CB 2.019 40.474 38.487 -0.053 0.000 1.421 89 N HN 0.649 nan 8.380 nan 0.000 0.503 90 A N 4.381 127.230 122.820 0.048 0.000 2.362 90 A HA 0.513 4.832 4.320 -0.001 0.000 0.276 90 A C -0.576 176.993 177.584 -0.025 0.000 1.153 90 A CA -0.472 51.505 52.037 -0.100 0.000 0.813 90 A CB 0.171 19.035 19.000 -0.227 0.000 1.081 90 A HN 0.703 nan 8.150 nan 0.000 0.507 91 W N 1.395 122.526 121.300 -0.282 0.000 3.118 91 W HA 0.703 5.363 4.660 -0.000 0.000 0.328 91 W C -0.623 175.658 176.519 -0.397 0.000 1.239 91 W CA -0.733 56.419 57.345 -0.322 0.000 1.176 91 W CB 1.217 30.546 29.460 -0.217 0.000 1.433 91 W HN 1.082 nan 8.180 nan 0.000 0.562 92 G N 1.180 109.646 108.800 -0.556 0.000 2.706 92 G HA2 0.365 4.325 3.960 -0.001 0.000 0.297 92 G HA3 0.365 4.325 3.960 -0.001 0.000 0.297 92 G C -0.007 174.432 174.900 -0.769 0.000 1.403 92 G CA -0.450 44.133 45.100 -0.861 0.000 0.954 92 G HN 0.509 nan 8.290 nan 0.000 0.500 93 Q N 0.283 119.767 119.800 -0.526 0.000 2.291 93 Q HA -0.094 4.245 4.340 -0.001 0.000 0.205 93 Q C 1.718 177.502 176.000 -0.360 0.000 0.970 93 Q CA 1.846 57.270 55.803 -0.632 0.000 0.876 93 Q CB -0.324 28.091 28.738 -0.538 0.000 0.935 93 Q HN 0.822 nan 8.270 nan 0.000 0.455 94 W N -0.847 120.356 121.300 -0.161 0.000 2.699 94 W HA 0.222 4.882 4.660 -0.001 0.000 0.249 94 W C -0.219 176.263 176.519 -0.063 0.000 1.280 94 W CA -0.421 56.870 57.345 -0.089 0.000 1.345 94 W CB -0.787 28.621 29.460 -0.087 0.000 1.128 94 W HN 0.171 nan 8.180 nan 0.000 0.642 95 C N 2.735 121.607 119.300 -0.714 0.000 2.246 95 C HA 0.654 5.114 4.460 -0.001 0.000 0.329 95 C C 2.048 176.869 174.990 -0.282 0.000 1.221 95 C CA 0.204 58.835 59.018 -0.645 0.000 1.697 95 C CB 0.040 27.071 27.740 -1.183 0.000 2.312 95 C HN 0.410 nan 8.230 nan 0.000 0.509 96 A N 7.545 130.303 122.820 -0.103 0.000 1.873 96 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 96 A C -0.268 177.283 177.584 -0.055 0.000 1.193 96 A CA 1.993 54.003 52.037 -0.045 0.000 0.629 96 A CB -1.725 17.278 19.000 0.005 0.000 0.826 96 A HN 0.725 nan 8.150 nan 0.000 0.447 97 P HA -0.124 nan 4.420 nan 0.000 0.216 97 P C 1.497 178.753 177.300 -0.073 0.000 1.150 97 P CA 1.391 64.458 63.100 -0.055 0.000 0.837 97 P CB -0.323 31.349 31.700 -0.047 0.000 0.786 98 C N -0.953 118.271 119.300 -0.127 0.000 2.425 98 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 98 C C 2.633 177.592 174.990 -0.052 0.000 1.280 98 C CA 0.653 59.605 59.018 -0.111 0.000 1.744 98 C CB -1.500 26.131 27.740 -0.181 0.000 1.989 98 C HN 0.276 nan 8.230 nan 0.000 0.491 99 R N 1.368 121.843 120.500 -0.041 0.000 2.090 99 R HA -0.100 4.240 4.340 -0.001 0.000 0.228 99 R C 2.410 178.744 176.300 0.056 0.000 1.110 99 R CA 1.733 57.884 56.100 0.085 0.000 0.973 99 R CB -0.523 29.835 30.300 0.098 0.000 0.869 99 R HN 0.703 nan 8.270 nan 0.000 0.440 100 S N 0.427 116.132 115.700 0.008 0.000 2.453 100 S HA -0.106 4.363 4.470 -0.001 0.000 0.231 100 S C 1.757 176.346 174.600 -0.018 0.000 1.005 100 S CA 0.867 59.065 58.200 -0.004 0.000 0.949 100 S CB 0.106 63.300 63.200 -0.010 0.000 0.774 100 S HN 0.304 nan 8.310 nan 0.000 0.510 101 E N 0.713 120.897 120.200 -0.028 0.000 2.299 101 E HA -0.011 4.339 4.350 -0.001 0.000 0.193 101 E C 1.982 178.554 176.600 -0.048 0.000 0.998 101 E CA 0.512 56.882 56.400 -0.051 0.000 0.851 101 E CB -0.122 29.539 29.700 -0.066 0.000 0.795 101 E HN 0.628 nan 8.360 nan 0.000 0.492 102 S N 1.186 116.875 115.700 -0.018 0.000 2.359 102 S HA -0.233 4.237 4.470 -0.001 0.000 0.223 102 S C 1.465 176.050 174.600 -0.025 0.000 1.039 102 S CA 1.995 60.188 58.200 -0.012 0.000 1.042 102 S CB -0.248 62.965 63.200 0.023 0.000 0.915 102 S HN 0.245 nan 8.310 nan 0.000 0.439 103 D N 0.876 121.253 120.400 -0.038 0.000 2.117 103 D HA -0.042 4.598 4.640 -0.001 0.000 0.197 103 D C 1.618 177.898 176.300 -0.033 0.000 0.987 103 D CA 1.464 55.441 54.000 -0.039 0.000 0.829 103 D CB -0.657 40.118 40.800 -0.042 0.000 0.961 103 D HN 0.552 nan 8.370 nan 0.000 0.460 104 D N -0.402 119.969 120.400 -0.047 0.000 2.144 104 D HA -0.052 4.587 4.640 -0.001 0.000 0.200 104 D C 2.088 178.343 176.300 -0.076 0.000 0.978 104 D CA 0.419 54.382 54.000 -0.061 0.000 0.833 104 D CB -0.052 40.701 40.800 -0.079 0.000 0.961 104 D HN 0.148 nan 8.370 nan 0.000 0.470 105 L N 0.230 121.396 121.223 -0.095 0.000 2.046 105 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 105 L C 2.413 179.228 176.870 -0.092 0.000 1.077 105 L CA 0.939 55.673 54.840 -0.178 0.000 0.747 105 L CB -0.304 41.576 42.059 -0.297 0.000 0.896 105 L HN 0.036 nan 8.230 nan 0.000 0.432 106 Q N 0.722 120.561 119.800 0.065 0.000 2.084 106 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 106 Q C 2.003 178.056 176.000 0.088 0.000 0.978 106 Q CA 1.820 57.710 55.803 0.145 0.000 0.844 106 Q CB -0.269 28.519 28.738 0.084 0.000 0.898 106 Q HN 0.483 nan 8.270 nan 0.000 0.426 107 I N -0.356 120.227 120.570 0.023 0.000 2.179 107 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 107 I C 2.102 178.215 176.117 -0.007 0.000 1.088 107 I CA 1.013 62.315 61.300 0.002 0.000 1.357 107 I CB -0.290 37.698 38.000 -0.019 0.000 1.051 107 I HN 0.212 nan 8.210 nan 0.000 0.409 108 I N -0.007 120.547 120.570 -0.028 0.000 2.127 108 I HA -0.380 3.789 4.170 -0.001 0.000 0.241 108 I C 2.699 178.801 176.117 -0.024 0.000 1.075 108 I CA 1.819 63.092 61.300 -0.045 0.000 1.334 108 I CB -0.588 37.359 38.000 -0.088 0.000 1.040 108 I HN 0.291 nan 8.210 nan 0.000 0.405 109 H N 1.118 120.127 119.070 -0.103 0.000 2.319 109 H HA -0.198 4.357 4.556 -0.000 0.000 0.299 109 H C 2.112 177.426 175.328 -0.023 0.000 1.092 109 H CA 2.165 58.171 56.048 -0.069 0.000 1.302 109 H CB -0.020 29.736 29.762 -0.011 0.000 1.373 109 H HN 0.338 nan 8.280 nan 0.000 0.497 110 E N 0.020 120.213 120.200 -0.012 0.000 2.077 110 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 110 E C 2.218 178.762 176.600 -0.092 0.000 0.989 110 E CA 1.226 57.587 56.400 -0.065 0.000 0.800 110 E CB 0.013 29.716 29.700 0.005 0.000 0.746 110 E HN 0.660 nan 8.360 nan 0.000 0.452 111 E N 0.640 120.801 120.200 -0.065 0.000 2.072 111 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 111 E C 2.292 178.850 176.600 -0.071 0.000 0.985 111 E CA 0.720 57.087 56.400 -0.055 0.000 0.801 111 E CB -0.066 29.612 29.700 -0.038 0.000 0.750 111 E HN 0.301 nan 8.360 nan 0.000 0.452 112 L N 1.014 122.179 121.223 -0.097 0.000 2.093 112 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 112 L C 2.639 179.437 176.870 -0.120 0.000 1.085 112 L CA 0.782 55.564 54.840 -0.096 0.000 0.755 112 L CB -0.341 41.661 42.059 -0.095 0.000 0.904 112 L HN 0.079 nan 8.230 nan 0.000 0.435 113 Q N -0.052 119.624 119.800 -0.206 0.000 2.124 113 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 113 Q C 2.294 178.240 176.000 -0.091 0.000 0.977 113 Q CA 1.787 57.480 55.803 -0.184 0.000 0.850 113 Q CB -0.227 28.341 28.738 -0.283 0.000 0.901 113 Q HN 0.541 nan 8.270 nan 0.000 0.429 114 A N 0.388 123.161 122.820 -0.079 0.000 2.123 114 A HA 0.311 4.631 4.320 -0.001 0.000 0.214 114 A C 1.175 178.740 177.584 -0.031 0.000 1.152 114 A CA 0.602 52.612 52.037 -0.044 0.000 0.728 114 A CB -0.137 18.840 19.000 -0.038 0.000 0.814 114 A HN 0.271 nan 8.150 nan 0.000 0.464 115 A N -0.941 121.859 122.820 -0.034 0.000 2.296 115 A HA 0.579 4.898 4.320 -0.001 0.000 0.264 115 A C 1.048 178.626 177.584 -0.010 0.000 1.097 115 A CA 0.404 52.429 52.037 -0.020 0.000 0.811 115 A CB -0.496 18.492 19.000 -0.019 0.000 1.072 115 A HN 2.141 nan 8.150 nan 0.000 0.495 121 P HA 0.309 nan 4.420 nan 0.000 0.271 121 P C 1.203 178.518 177.300 0.024 0.000 1.216 121 P CA -0.106 63.004 63.100 0.018 0.000 0.776 121 P CB 0.713 32.431 31.700 0.030 0.000 0.881 122 G N 1.409 110.209 108.800 0.000 0.000 2.421 122 G HA2 0.295 4.254 3.960 -0.001 0.000 0.217 122 G HA3 0.295 4.254 3.960 -0.001 0.000 0.217 122 G C 0.637 175.547 174.900 0.017 0.000 1.143 122 G CA 0.651 45.756 45.100 0.009 0.000 0.784 122 G HN 0.906 nan 8.290 nan 0.000 0.541 123 G N -2.632 106.163 108.800 -0.008 0.000 2.441 123 G HA2 0.481 4.440 3.960 -0.001 0.000 0.294 123 G HA3 0.481 4.440 3.960 -0.001 0.000 0.294 123 G C -1.653 173.201 174.900 -0.078 0.000 1.393 123 G CA 0.324 45.413 45.100 -0.019 0.000 0.796 123 G HN 0.373 nan 8.290 nan 0.000 0.494 124 T N -1.332 113.156 114.554 -0.109 0.000 2.868 124 T HA 0.581 4.931 4.350 -0.001 0.000 0.306 124 T C -0.863 173.796 174.700 -0.069 0.000 1.224 124 T CA -0.293 61.761 62.100 -0.077 0.000 1.012 124 T CB 1.753 70.466 68.868 -0.257 0.000 1.221 124 T HN 0.749 nan 8.240 nan 0.000 0.499 125 V N 3.903 123.877 119.914 0.101 0.000 2.607 125 V HA 0.629 4.748 4.120 -0.001 0.000 0.289 125 V C -0.301 175.651 176.094 -0.235 0.000 1.053 125 V CA -0.593 61.577 62.300 -0.217 0.000 0.996 125 V CB 1.321 32.793 31.823 -0.585 0.000 0.995 125 V HN 0.732 nan 8.190 nan 0.000 0.476 126 L N 4.494 125.589 121.223 -0.212 0.000 2.406 126 L HA 0.781 5.121 4.340 -0.001 0.000 0.270 126 L C 0.303 177.188 176.870 0.025 0.000 0.982 126 L CA 0.158 54.944 54.840 -0.090 0.000 0.843 126 L CB 1.162 43.130 42.059 -0.153 0.000 1.225 126 L HN 0.684 nan 8.230 nan 0.000 0.412 127 G N 5.065 113.984 108.800 0.198 0.000 2.503 127 G HA2 0.513 4.473 3.960 -0.001 0.000 0.257 127 G HA3 0.513 4.473 3.960 -0.001 0.000 0.257 127 G C -0.514 174.561 174.900 0.292 0.000 1.214 127 G CA -0.445 44.879 45.100 0.373 0.000 0.839 127 G HN 0.622 nan 8.290 nan 0.000 0.559 128 I N 1.552 122.241 120.570 0.198 0.000 2.390 128 I HA 0.120 4.289 4.170 -0.001 0.000 0.283 128 I C -0.354 175.537 176.117 -0.376 0.000 1.016 128 I CA -0.810 60.461 61.300 -0.048 0.000 1.151 128 I CB 1.586 39.534 38.000 -0.088 0.000 1.293 128 I HN 0.363 nan 8.210 nan 0.000 0.458 129 N N 6.868 125.275 118.700 -0.488 0.000 2.411 129 N HA 0.391 5.130 4.740 -0.001 0.000 0.259 129 N C -0.805 174.274 175.510 -0.717 0.000 1.103 129 N CA -0.305 52.130 53.050 -1.024 0.000 0.954 129 N CB 0.958 38.964 38.487 -0.801 0.000 1.085 129 N HN 0.403 nan 8.380 nan 0.000 0.485 130 V N 1.420 120.912 119.914 -0.704 0.000 2.769 130 V HA 0.624 4.743 4.120 -0.001 0.000 0.312 130 V C 0.603 176.540 176.094 -0.262 0.000 1.061 130 V CA -1.013 60.993 62.300 -0.489 0.000 0.931 130 V CB 1.681 33.142 31.823 -0.603 0.000 1.010 130 V HN 0.849 nan 8.190 nan 0.000 0.433 131 R N -0.064 120.177 120.500 -0.432 0.000 3.847 131 R HA -0.155 4.184 4.340 -0.001 0.000 0.304 131 R C -0.391 175.325 176.300 -0.973 0.000 1.203 131 R CA 1.356 56.968 56.100 -0.814 0.000 0.835 131 R CB -1.352 28.590 30.300 -0.597 0.000 1.253 131 R HN 0.929 nan 8.270 nan 0.000 0.516 132 D N -0.123 119.910 120.400 -0.612 0.000 2.485 132 D HA 0.105 4.745 4.640 -0.001 0.000 0.221 132 D C 0.280 176.436 176.300 -0.241 0.000 1.112 132 D CA -0.217 53.601 54.000 -0.303 0.000 0.911 132 D CB 0.318 41.038 40.800 -0.134 0.000 1.019 132 D HN 0.144 nan 8.370 nan 0.000 0.516 133 Y N 0.209 120.532 120.300 0.038 0.000 2.546 133 Y HA 0.005 4.554 4.550 -0.001 0.000 0.287 133 Y C 1.552 177.526 175.900 0.123 0.000 1.158 133 Y CA 0.027 58.163 58.100 0.059 0.000 1.307 133 Y CB 0.337 38.789 38.460 -0.013 0.000 1.036 133 Y HN 0.118 nan 8.280 nan 0.000 0.532 134 S N 0.881 116.707 115.700 0.209 0.000 2.448 134 S HA 0.247 4.716 4.470 -0.001 0.000 0.320 134 S C 1.252 175.895 174.600 0.072 0.000 1.071 134 S CA -0.831 57.450 58.200 0.134 0.000 1.113 134 S CB 0.743 64.000 63.200 0.095 0.000 0.972 134 S HN 0.431 nan 8.310 nan 0.000 0.465 135 R N 3.498 123.967 120.500 -0.052 0.000 2.091 135 R HA -0.123 4.216 4.340 -0.001 0.000 0.238 135 R C 1.818 178.030 176.300 -0.147 0.000 1.136 135 R CA 2.465 58.359 56.100 -0.343 0.000 0.959 135 R CB -0.993 28.957 30.300 -0.582 0.000 0.856 135 R HN 0.832 nan 8.270 nan 0.000 0.437 136 D N 0.729 121.090 120.400 -0.064 0.000 2.144 136 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 136 D C 1.974 178.290 176.300 0.027 0.000 0.984 136 D CA 1.504 55.493 54.000 -0.019 0.000 0.834 136 D CB -0.397 40.401 40.800 -0.003 0.000 0.955 136 D HN 0.401 nan 8.370 nan 0.000 0.465 137 I N 0.413 121.013 120.570 0.050 0.000 2.226 137 I HA -0.110 4.059 4.170 -0.001 0.000 0.245 137 I C 3.222 179.427 176.117 0.145 0.000 1.100 137 I CA 1.163 62.519 61.300 0.094 0.000 1.374 137 I CB -0.142 37.915 38.000 0.095 0.000 1.057 137 I HN 0.321 nan 8.210 nan 0.000 0.413 138 A N 0.166 123.059 122.820 0.122 0.000 1.898 138 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 138 A C 2.241 179.992 177.584 0.279 0.000 1.181 138 A CA 1.360 53.524 52.037 0.211 0.000 0.620 138 A CB -0.565 18.493 19.000 0.097 0.000 0.819 138 A HN 0.438 nan 8.150 nan 0.000 0.442 139 Q N -0.366 119.510 119.800 0.128 0.000 2.096 139 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 139 Q C 1.453 177.506 176.000 0.088 0.000 0.982 139 Q CA 1.556 57.412 55.803 0.088 0.000 0.850 139 Q CB -0.250 28.495 28.738 0.011 0.000 0.901 139 Q HN 0.585 nan 8.270 nan 0.000 0.422 140 D N 0.065 120.522 120.400 0.095 0.000 2.144 140 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 140 D C 1.470 177.826 176.300 0.093 0.000 0.978 140 D CA 0.673 54.716 54.000 0.071 0.000 0.833 140 D CB -0.281 40.560 40.800 0.069 0.000 0.961 140 D HN 0.136 nan 8.370 nan 0.000 0.470 141 F N 1.404 121.381 119.950 0.044 0.000 2.095 141 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 141 F C 2.176 177.943 175.800 -0.054 0.000 1.104 141 F CA 1.128 59.146 58.000 0.030 0.000 1.232 141 F CB -0.263 38.814 39.000 0.128 0.000 0.987 141 F HN -0.209 nan 8.300 nan 0.000 0.475 142 V N -0.132 119.813 119.914 0.051 0.000 2.295 142 V HA -0.331 3.788 4.120 -0.001 0.000 0.246 142 V C 2.325 178.274 176.094 -0.241 0.000 1.049 142 V CA 2.489 64.691 62.300 -0.165 0.000 1.024 142 V CB -1.097 30.689 31.823 -0.062 0.000 0.648 142 V HN 0.444 nan 8.190 nan 0.000 0.447 143 T N -0.539 113.932 114.554 -0.138 0.000 2.777 143 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 143 T C 1.633 176.237 174.700 -0.160 0.000 1.040 143 T CA 1.600 63.623 62.100 -0.129 0.000 1.141 143 T CB -0.394 68.432 68.868 -0.070 0.000 0.868 143 T HN 0.448 nan 8.240 nan 0.000 0.444 144 D N 1.396 121.690 120.400 -0.177 0.000 2.178 144 D HA -0.036 4.603 4.640 -0.001 0.000 0.201 144 D C 1.498 177.645 176.300 -0.255 0.000 0.980 144 D CA 0.965 54.855 54.000 -0.183 0.000 0.842 144 D CB -0.404 40.299 40.800 -0.161 0.000 0.948 144 D HN 0.401 nan 8.370 nan 0.000 0.472 145 N N -0.824 117.639 118.700 -0.395 0.000 2.280 145 N HA 0.236 4.976 4.740 -0.001 0.000 0.192 145 N C 0.868 176.197 175.510 -0.302 0.000 1.109 145 N CA 0.491 53.294 53.050 -0.412 0.000 0.855 145 N CB 1.039 39.113 38.487 -0.689 0.000 0.974 145 N HN 0.078 nan 8.380 nan 0.000 0.482 146 G N 0.604 109.252 108.800 -0.253 0.000 2.221 146 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.265 146 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.265 146 G C -0.477 174.293 174.900 -0.218 0.000 1.041 146 G CA -0.219 44.766 45.100 -0.191 0.000 0.807 146 G HN 0.121 nan 8.290 nan 0.000 0.502 147 L N 0.242 121.269 121.223 -0.327 0.000 2.360 147 L HA 0.422 4.761 4.340 -0.001 0.000 0.276 147 L C 1.168 177.765 176.870 -0.455 0.000 1.121 147 L CA 0.422 54.982 54.840 -0.465 0.000 0.845 147 L CB 1.347 42.963 42.059 -0.739 0.000 1.143 147 L HN 0.306 nan 8.230 nan 0.000 0.452 148 D N 1.146 121.328 120.400 -0.363 0.000 2.379 148 D HA 0.011 4.650 4.640 -0.001 0.000 0.208 148 D C -0.003 176.117 176.300 -0.300 0.000 1.065 148 D CA 0.043 53.913 54.000 -0.216 0.000 0.848 148 D CB 0.283 41.078 40.800 -0.008 0.000 0.949 148 D HN 0.430 nan 8.370 nan 0.000 0.509 149 Y N -0.388 119.625 120.300 -0.480 0.000 2.307 149 Y HA 0.575 5.124 4.550 -0.001 0.000 0.324 149 Y C -2.288 173.468 175.900 -0.239 0.000 1.238 149 Y CA -2.835 54.880 58.100 -0.642 0.000 1.280 149 Y CB -0.633 37.314 38.460 -0.855 0.000 1.248 149 Y HN -0.165 nan 8.280 nan 0.000 0.508 150 P HA 0.263 nan 4.420 nan 0.000 0.274 150 P C -0.932 176.494 177.300 0.209 0.000 1.231 150 P CA -0.359 62.816 63.100 0.126 0.000 0.790 150 P CB 1.560 33.385 31.700 0.208 0.000 0.951 151 S N 0.864 116.696 115.700 0.220 0.000 2.549 151 S HA 0.482 4.952 4.470 -0.001 0.000 0.280 151 S C -0.253 174.481 174.600 0.225 0.000 1.109 151 S CA -0.593 57.785 58.200 0.298 0.000 0.905 151 S CB 0.821 64.316 63.200 0.492 0.000 1.081 151 S HN 0.237 nan 8.310 nan 0.000 0.477 152 I N 2.564 123.248 120.570 0.190 0.000 2.428 152 I HA 0.209 4.379 4.170 -0.001 0.000 0.289 152 I C -0.279 175.919 176.117 0.135 0.000 1.019 152 I CA -0.539 60.849 61.300 0.147 0.000 1.351 152 I CB 0.213 38.275 38.000 0.104 0.000 1.412 152 I HN 0.693 nan 8.210 nan 0.000 0.513 153 Y N 5.522 125.821 120.300 -0.002 0.000 2.477 153 Y HA 0.308 4.857 4.550 -0.001 0.000 0.349 153 Y C -0.274 175.596 175.900 -0.051 0.000 0.977 153 Y CA -0.705 57.363 58.100 -0.054 0.000 1.214 153 Y CB 0.444 38.888 38.460 -0.026 0.000 1.124 153 Y HN 0.530 nan 8.280 nan 0.000 0.521 154 D N 8.312 128.432 120.400 -0.466 0.000 2.552 154 D HA 0.329 4.968 4.640 -0.001 0.000 0.285 154 D C -2.343 173.706 176.300 -0.420 0.000 1.206 154 D CA -2.216 51.579 54.000 -0.341 0.000 0.826 154 D CB 1.225 41.947 40.800 -0.129 0.000 1.179 154 D HN 0.259 nan 8.370 nan 0.000 0.508 155 P HA -0.063 nan 4.420 nan 0.000 0.215 155 P C -1.557 175.642 177.300 -0.169 0.000 1.153 155 P CA 1.046 63.874 63.100 -0.454 0.000 0.853 155 P CB -0.483 31.026 31.700 -0.318 0.000 0.788 156 P HA -0.003 nan 4.420 nan 0.000 0.257 156 P C 0.278 177.664 177.300 0.144 0.000 1.281 156 P CA -0.129 63.010 63.100 0.064 0.000 0.826 156 P CB -0.265 31.465 31.700 0.050 0.000 1.237 160 A N 1.739 124.348 122.820 -0.352 0.000 1.948 160 A HA 0.230 4.549 4.320 -0.001 0.000 0.220 160 A C 2.488 179.912 177.584 -0.266 0.000 1.177 160 A CA 2.287 53.947 52.037 -0.629 0.000 0.636 160 A CB -1.027 17.312 19.000 -1.101 0.000 0.815 160 A HN 0.743 nan 8.150 nan 0.000 0.449 161 A N -0.664 122.058 122.820 -0.163 0.000 2.024 161 A HA -0.067 4.253 4.320 -0.001 0.000 0.220 161 A C 2.207 179.771 177.584 -0.033 0.000 1.164 161 A CA 1.991 53.980 52.037 -0.080 0.000 0.643 161 A CB -0.567 18.404 19.000 -0.049 0.000 0.806 161 A HN 0.472 nan 8.150 nan 0.000 0.451 162 S N -0.747 114.943 115.700 -0.017 0.000 2.575 162 S HA 0.252 4.721 4.470 -0.001 0.000 0.215 162 S C 0.866 175.510 174.600 0.073 0.000 0.966 162 S CA 0.032 58.251 58.200 0.030 0.000 0.911 162 S CB -0.025 63.198 63.200 0.038 0.000 0.780 162 S HN 0.496 nan 8.310 nan 0.000 0.514 163 L N 1.283 122.536 121.223 0.050 0.000 2.848 163 L HA 0.315 4.654 4.340 -0.001 0.000 0.240 163 L C 1.370 178.361 176.870 0.201 0.000 1.232 163 L CA -0.245 54.676 54.840 0.135 0.000 1.031 163 L CB -0.675 41.400 42.059 0.026 0.000 1.338 163 L HN 0.381 nan 8.230 nan 0.000 0.509 164 G N 0.635 109.511 108.800 0.127 0.000 2.296 164 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.282 164 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.282 164 G C 0.952 175.841 174.900 -0.018 0.000 1.014 164 G CA 0.582 45.684 45.100 0.004 0.000 0.812 164 G HN 0.757 nan 8.290 nan 0.000 0.508 165 G N -3.176 105.635 108.800 0.019 0.000 2.192 165 G HA2 0.011 3.970 3.960 -0.001 0.000 0.193 165 G HA3 0.011 3.970 3.960 -0.001 0.000 0.193 165 G C 0.455 175.425 174.900 0.117 0.000 0.999 165 G CA 0.187 45.328 45.100 0.068 0.000 0.659 165 G HN 1.540 nan 8.290 nan 0.000 0.503 166 V N 2.763 122.622 119.914 -0.092 0.000 2.584 166 V HA 0.255 4.374 4.120 -0.001 0.000 0.303 166 V C -1.147 174.852 176.094 -0.158 0.000 1.035 166 V CA -0.028 62.057 62.300 -0.359 0.000 1.172 166 V CB 0.701 32.275 31.823 -0.414 0.000 0.896 166 V HN 0.252 nan 8.190 nan 0.000 0.486 167 P HA 0.256 nan 4.420 nan 0.000 0.275 167 P C 0.414 177.675 177.300 -0.064 0.000 1.227 167 P CA -0.280 62.796 63.100 -0.040 0.000 0.781 167 P CB 1.020 32.736 31.700 0.027 0.000 0.906 168 A N 2.446 125.198 122.820 -0.115 0.000 2.125 168 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 168 A C 1.908 179.602 177.584 0.184 0.000 1.156 168 A CA 1.842 53.820 52.037 -0.099 0.000 0.671 168 A CB -1.340 17.556 19.000 -0.174 0.000 0.794 168 A HN 0.593 nan 8.150 nan 0.000 0.459 169 S N -0.868 114.902 115.700 0.117 0.000 2.489 169 S HA 0.073 4.543 4.470 -0.001 0.000 0.228 169 S C 0.500 175.199 174.600 0.164 0.000 0.995 169 S CA 0.473 58.758 58.200 0.141 0.000 0.934 169 S CB -0.483 62.772 63.200 0.091 0.000 0.771 169 S HN 0.137 nan 8.310 nan 0.000 0.522 170 V N 2.903 122.909 119.914 0.153 0.000 2.338 170 V HA 0.413 4.532 4.120 -0.001 0.000 0.255 170 V C -0.400 175.787 176.094 0.155 0.000 1.082 170 V CA -0.060 62.317 62.300 0.128 0.000 0.951 170 V CB -0.411 31.461 31.823 0.082 0.000 1.102 170 V HN 0.422 nan 8.190 nan 0.000 0.489 171 I N 7.741 128.390 120.570 0.132 0.000 2.478 171 I HA 0.433 4.603 4.170 -0.001 0.000 0.287 171 I C -2.190 173.921 176.117 -0.010 0.000 1.042 171 I CA -1.791 59.546 61.300 0.062 0.000 1.067 171 I CB 2.810 40.858 38.000 0.080 0.000 1.233 171 I HN 0.409 nan 8.210 nan 0.000 0.431 172 P HA 0.314 nan 4.420 nan 0.000 0.277 172 P C -0.745 176.578 177.300 0.038 0.000 1.240 172 P CA -0.237 62.857 63.100 -0.011 0.000 0.798 172 P CB 1.294 32.978 31.700 -0.026 0.000 0.979 173 T N 1.011 115.600 114.554 0.058 0.000 2.861 173 T HA 0.477 4.827 4.350 -0.001 0.000 0.287 173 T C -0.614 174.131 174.700 0.075 0.000 1.003 173 T CA -0.240 61.906 62.100 0.077 0.000 0.977 173 T CB 1.184 70.105 68.868 0.089 0.000 0.996 173 T HN 0.291 nan 8.240 nan 0.000 0.448 174 T N 3.346 117.964 114.554 0.106 0.000 2.824 174 T HA 0.636 4.985 4.350 -0.001 0.000 0.282 174 T C -0.464 174.330 174.700 0.156 0.000 0.993 174 T CA -0.484 61.682 62.100 0.111 0.000 0.967 174 T CB 0.607 69.528 68.868 0.088 0.000 0.960 174 T HN 0.413 nan 8.240 nan 0.000 0.441 175 I N 2.870 123.489 120.570 0.082 0.000 2.418 175 I HA 0.382 4.552 4.170 -0.001 0.000 0.287 175 I C -0.442 175.698 176.117 0.039 0.000 1.008 175 I CA -1.120 60.205 61.300 0.042 0.000 1.104 175 I CB 1.965 39.947 38.000 -0.030 0.000 1.264 175 I HN 0.271 nan 8.210 nan 0.000 0.438 176 V N 7.319 127.277 119.914 0.074 0.000 2.385 176 V HA 0.324 4.443 4.120 -0.001 0.000 0.269 176 V C 0.225 176.337 176.094 0.030 0.000 1.043 176 V CA -0.375 61.970 62.300 0.074 0.000 0.906 176 V CB 0.985 32.898 31.823 0.149 0.000 0.995 176 V HN 0.459 nan 8.190 nan 0.000 0.467 177 L N 4.919 126.147 121.223 0.008 0.000 2.309 177 L HA 0.514 4.854 4.340 -0.001 0.000 0.282 177 L C 0.335 177.250 176.870 0.074 0.000 1.036 177 L CA -0.898 53.951 54.840 0.015 0.000 0.806 177 L CB 1.465 43.522 42.059 -0.003 0.000 1.220 177 L HN 0.704 nan 8.230 nan 0.000 0.429 178 D N 1.687 122.134 120.400 0.079 0.000 2.380 178 D HA 0.036 4.675 4.640 -0.001 0.000 0.254 178 D C 0.619 176.986 176.300 0.113 0.000 1.288 178 D CA -0.354 53.696 54.000 0.083 0.000 1.008 178 D CB 0.703 41.538 40.800 0.059 0.000 1.099 178 D HN 0.330 nan 8.370 nan 0.000 0.537 179 K N -1.417 119.020 120.400 0.061 0.000 2.360 179 K HA -0.128 4.191 4.320 -0.001 0.000 0.201 179 K C 1.429 177.961 176.600 -0.113 0.000 1.046 179 K CA 1.049 57.347 56.287 0.018 0.000 0.945 179 K CB -0.058 32.446 32.500 0.006 0.000 0.750 179 K HN 0.334 nan 8.250 nan 0.000 0.464 180 Q N -0.519 119.236 119.800 -0.074 0.000 2.320 180 Q HA 0.077 4.416 4.340 -0.001 0.000 0.201 180 Q C -0.821 175.135 176.000 -0.072 0.000 0.910 180 Q CA 0.171 55.904 55.803 -0.118 0.000 0.946 180 Q CB -0.071 28.640 28.738 -0.044 0.000 1.062 180 Q HN 0.346 nan 8.270 nan 0.000 0.503 181 H N -0.750 118.325 119.070 0.007 0.000 2.770 181 H HA -0.192 4.363 4.556 -0.001 0.000 0.309 181 H C -0.637 174.663 175.328 -0.047 0.000 1.206 181 H CA -0.129 55.915 56.048 -0.007 0.000 1.147 181 H CB -1.179 28.594 29.762 0.019 0.000 1.422 181 H HN 0.213 nan 8.280 nan 0.000 0.420 182 R N 0.931 121.458 120.500 0.045 0.000 2.474 182 R HA 0.314 4.653 4.340 -0.001 0.000 0.295 182 R C -2.683 173.546 176.300 -0.119 0.000 0.980 182 R CA -2.055 54.010 56.100 -0.057 0.000 0.934 182 R CB 0.815 31.095 30.300 -0.033 0.000 1.101 182 R HN -0.056 nan 8.270 nan 0.000 0.469 183 P HA -0.020 nan 4.420 nan 0.000 0.266 183 P C -0.392 176.870 177.300 -0.063 0.000 1.215 183 P CA 0.411 63.318 63.100 -0.322 0.000 0.763 183 P CB 1.081 32.258 31.700 -0.873 0.000 0.806 184 A N 3.416 126.295 122.820 0.099 0.000 2.140 184 A HA 0.583 4.902 4.320 -0.001 0.000 0.209 184 A C 0.786 178.546 177.584 0.295 0.000 1.181 184 A CA 0.883 53.062 52.037 0.236 0.000 0.824 184 A CB 0.083 19.178 19.000 0.158 0.000 0.879 184 A HN 0.551 nan 8.150 nan 0.000 0.480 185 A N -0.998 121.918 122.820 0.160 0.000 2.566 185 A HA 0.594 4.913 4.320 -0.001 0.000 0.297 185 A C -1.446 176.016 177.584 -0.202 0.000 1.059 185 A CA -0.321 51.618 52.037 -0.164 0.000 0.691 185 A CB 1.128 19.980 19.000 -0.248 0.000 1.282 185 A HN 0.476 nan 8.150 nan 0.000 0.401 186 V N 1.478 121.151 119.914 -0.402 0.000 2.588 186 V HA 0.639 4.758 4.120 -0.001 0.000 0.304 186 V C -1.382 174.443 176.094 -0.449 0.000 1.042 186 V CA -0.306 61.867 62.300 -0.213 0.000 0.877 186 V CB 1.396 33.264 31.823 0.074 0.000 0.996 186 V HN 0.710 nan 8.190 nan 0.000 0.425 187 F N 4.544 124.444 119.950 -0.082 0.000 2.460 187 F HA 0.536 5.062 4.527 -0.001 0.000 0.341 187 F C 0.428 176.206 175.800 -0.038 0.000 1.130 187 F CA -0.551 57.405 58.000 -0.074 0.000 0.962 187 F CB 1.766 40.733 39.000 -0.056 0.000 1.171 187 F HN 0.261 nan 8.300 nan 0.000 0.436 188 L N 5.403 126.713 121.223 0.144 0.000 3.036 188 L HA 0.423 4.762 4.340 -0.001 0.000 0.237 188 L C 0.022 176.951 176.870 0.099 0.000 1.319 188 L CA -0.175 54.723 54.840 0.096 0.000 1.112 188 L CB -0.628 41.480 42.059 0.082 0.000 1.480 188 L HN 0.649 nan 8.230 nan 0.000 0.506 189 R N -2.902 117.665 120.500 0.111 0.000 2.733 189 R HA 0.621 4.960 4.340 -0.001 0.000 0.272 189 R C -0.489 175.830 176.300 0.032 0.000 1.029 189 R CA -0.750 55.394 56.100 0.073 0.000 0.888 189 R CB 0.666 31.018 30.300 0.085 0.000 1.251 189 R HN -0.131 nan 8.270 nan 0.000 0.464 190 E N 0.748 120.948 120.200 0.000 0.000 2.414 190 E HA 0.393 4.742 4.350 -0.001 0.000 0.263 190 E C 0.234 176.786 176.600 -0.081 0.000 1.000 190 E CA 0.015 56.391 56.400 -0.040 0.000 0.914 190 E CB 0.366 30.046 29.700 -0.033 0.000 0.948 190 E HN 0.723 nan 8.360 nan 0.000 0.444 191 V N -0.658 119.167 119.914 -0.149 0.000 3.019 191 V HA 0.929 5.048 4.120 -0.001 0.000 0.317 191 V C 0.376 176.356 176.094 -0.190 0.000 1.094 191 V CA -0.067 62.078 62.300 -0.257 0.000 1.000 191 V CB 1.791 33.317 31.823 -0.494 0.000 1.060 191 V HN 1.081 nan 8.190 nan 0.000 0.443 192 T N -0.841 113.600 114.554 -0.188 0.000 2.952 192 T HA 0.435 4.784 4.350 -0.001 0.000 0.286 192 T C 1.293 175.909 174.700 -0.141 0.000 1.024 192 T CA 0.134 62.156 62.100 -0.129 0.000 1.029 192 T CB 1.302 70.120 68.868 -0.084 0.000 1.094 192 T HN 1.491 nan 8.240 nan 0.000 0.515 193 S N 0.574 116.214 115.700 -0.099 0.000 2.383 193 S HA -0.127 4.342 4.470 -0.001 0.000 0.229 193 S C 2.361 176.919 174.600 -0.069 0.000 1.030 193 S CA 1.306 59.456 58.200 -0.085 0.000 1.002 193 S CB -1.361 61.803 63.200 -0.060 0.000 0.829 193 S HN 1.097 nan 8.310 nan 0.000 0.467 194 K N 1.563 121.929 120.400 -0.055 0.000 2.032 194 K HA -0.139 4.180 4.320 -0.001 0.000 0.209 194 K C 1.799 178.385 176.600 -0.023 0.000 1.048 194 K CA 1.898 58.166 56.287 -0.032 0.000 0.927 194 K CB -1.639 30.848 32.500 -0.023 0.000 0.712 194 K HN 0.537 nan 8.250 nan 0.000 0.441 195 D N -0.135 120.234 120.400 -0.051 0.000 2.149 195 D HA -0.047 4.593 4.640 -0.001 0.000 0.201 195 D C 1.920 178.227 176.300 0.011 0.000 0.972 195 D CA 1.180 55.172 54.000 -0.013 0.000 0.835 195 D CB 0.042 40.807 40.800 -0.059 0.000 0.966 195 D HN 0.202 nan 8.370 nan 0.000 0.476 196 V N 0.540 120.379 119.914 -0.124 0.000 2.379 196 V HA -0.144 3.975 4.120 -0.001 0.000 0.245 196 V C 2.456 178.582 176.094 0.052 0.000 1.044 196 V CA 1.010 63.286 62.300 -0.039 0.000 1.036 196 V CB -0.352 31.389 31.823 -0.138 0.000 0.664 196 V HN 0.209 nan 8.190 nan 0.000 0.453 197 L N -0.244 120.984 121.223 0.008 0.000 2.201 197 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 197 L C 2.218 179.111 176.870 0.038 0.000 1.105 197 L CA 1.026 55.876 54.840 0.017 0.000 0.775 197 L CB -0.630 41.424 42.059 -0.007 0.000 0.913 197 L HN 0.319 nan 8.230 nan 0.000 0.440 198 D N -0.322 120.109 120.400 0.051 0.000 2.149 198 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 198 D C 2.208 178.549 176.300 0.069 0.000 0.990 198 D CA 1.088 55.118 54.000 0.050 0.000 0.839 198 D CB 0.089 40.920 40.800 0.053 0.000 0.948 198 D HN 0.102 nan 8.370 nan 0.000 0.460 199 V N 0.446 120.440 119.914 0.134 0.000 2.426 199 V HA -0.019 4.100 4.120 -0.001 0.000 0.242 199 V C 2.356 178.518 176.094 0.113 0.000 1.036 199 V CA 1.415 63.809 62.300 0.157 0.000 1.044 199 V CB -0.524 31.479 31.823 0.301 0.000 0.688 199 V HN 0.154 nan 8.190 nan 0.000 0.462 200 A N -0.150 122.732 122.820 0.103 0.000 1.897 200 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 200 A C 2.206 179.815 177.584 0.043 0.000 1.181 200 A CA 1.442 53.521 52.037 0.069 0.000 0.620 200 A CB -0.499 18.531 19.000 0.050 0.000 0.821 200 A HN 0.455 nan 8.150 nan 0.000 0.443 201 L N -0.489 120.753 121.223 0.031 0.000 2.017 201 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 201 L C -0.451 176.430 176.870 0.020 0.000 1.073 201 L CA 1.523 56.373 54.840 0.017 0.000 0.745 201 L CB -1.469 40.595 42.059 0.008 0.000 0.894 201 L HN 0.235 nan 8.230 nan 0.000 0.432 202 P HA -0.180 nan 4.420 nan 0.000 0.216 202 P C 1.891 179.207 177.300 0.027 0.000 1.150 202 P CA 1.354 64.466 63.100 0.021 0.000 0.837 202 P CB 0.018 31.730 31.700 0.020 0.000 0.786 203 L N -1.426 119.820 121.223 0.038 0.000 2.131 203 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 203 L C 2.297 179.188 176.870 0.034 0.000 1.092 203 L CA 1.161 56.026 54.840 0.042 0.000 0.759 203 L CB -1.049 41.044 42.059 0.057 0.000 0.903 203 L HN -0.114 nan 8.230 nan 0.000 0.435 204 V N -0.297 119.634 119.914 0.028 0.000 2.427 204 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 204 V C 1.786 177.891 176.094 0.017 0.000 1.051 204 V CA 1.803 64.116 62.300 0.022 0.000 1.048 204 V CB -0.462 31.370 31.823 0.014 0.000 0.666 204 V HN 0.475 nan 8.190 nan 0.000 0.456 205 D N -0.084 120.325 120.400 0.015 0.000 2.348 205 D HA 0.120 4.759 4.640 -0.001 0.000 0.211 205 D C 1.093 177.400 176.300 0.012 0.000 0.998 205 D CA 0.835 54.842 54.000 0.011 0.000 0.873 205 D CB 0.057 40.862 40.800 0.009 0.000 0.925 205 D HN 0.657 nan 8.370 nan 0.000 0.524 206 E N 0.000 120.209 120.200 0.015 0.000 2.725 206 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 206 E CA 0.000 56.409 56.400 0.014 0.000 0.976 206 E CB 0.000 29.712 29.700 0.019 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440