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 2j3u_1_D DATA FIRST_RESID 73 DATA SEQUENCE CLTGPRTcKD LLDRGHFLSG WHTIYLPDCR PLTVLcDMDT DGGGWTVFQR DATA SEQUENCE RVDGSVDFYR DWATYKQGFG SRLGEFWLGN DNIHALTAQG TSELRTDLVD DATA SEQUENCE FEDNYQFAKY RSFKVADEAE KYNLVLGAFV EGSAGDSLTF HNNQSFSTKD DATA SEQUENCE QDNDLNTGNc AVMFQGAWWY KNcHTSNLNG RYLRGTHGSF ANGINWKSGK DATA SEQUENCE GYNYSYKVSE MKVRPA 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 73 C HA 0.000 nan 4.460 nan 0.000 0.325 73 C C 0.000 174.972 174.990 -0.031 0.000 1.270 73 C CA 0.000 59.010 59.018 -0.013 0.000 1.963 73 C CB 0.000 27.749 27.740 0.014 0.000 2.134 74 L N 4.748 125.942 121.223 -0.049 0.000 3.229 74 L HA 0.197 4.540 4.340 0.004 0.000 0.286 74 L C 1.835 178.655 176.870 -0.083 0.000 1.239 74 L CA 0.189 54.994 54.840 -0.058 0.000 1.035 74 L CB 0.505 42.538 42.059 -0.042 0.000 1.408 74 L HN 0.820 nan 8.230 nan 0.000 0.593 75 T N 0.111 114.595 114.554 -0.117 0.000 2.788 75 T HA 0.025 4.377 4.350 0.004 0.000 0.268 75 T C 0.920 175.483 174.700 -0.228 0.000 1.044 75 T CA 1.483 63.482 62.100 -0.168 0.000 1.139 75 T CB 0.109 68.850 68.868 -0.211 0.000 0.867 75 T HN 0.554 nan 8.240 nan 0.000 0.454 76 G N 0.716 109.361 108.800 -0.258 0.000 2.663 76 G HA2 0.526 4.489 3.960 0.004 0.000 0.299 76 G HA3 0.526 4.489 3.960 0.004 0.000 0.299 76 G C -3.166 171.705 174.900 -0.048 0.000 1.372 76 G CA -1.154 43.810 45.100 -0.226 0.000 0.781 76 G HN -0.160 nan 8.290 nan 0.000 0.491 77 P HA 0.137 nan 4.420 nan 0.000 0.263 77 P C 0.203 177.569 177.300 0.109 0.000 1.195 77 P CA 0.068 63.206 63.100 0.062 0.000 0.762 77 P CB 1.247 32.968 31.700 0.036 0.000 0.799 78 R N 1.401 121.924 120.500 0.037 0.000 2.173 78 R HA 0.088 4.431 4.340 0.004 0.000 0.208 78 R C 1.054 177.349 176.300 -0.008 0.000 1.035 78 R CA 0.908 57.027 56.100 0.031 0.000 1.004 78 R CB -0.083 30.218 30.300 0.002 0.000 0.917 78 R HN 0.612 nan 8.270 nan 0.000 0.462 79 T N -4.941 109.589 114.554 -0.040 0.000 2.787 79 T HA 0.171 4.523 4.350 0.004 0.000 0.297 79 T C 0.811 175.446 174.700 -0.108 0.000 1.221 79 T CA -0.961 61.098 62.100 -0.068 0.000 1.006 79 T CB 1.371 70.192 68.868 -0.079 0.000 1.328 79 T HN -0.025 nan 8.240 nan 0.000 0.509 80 c N 0.550 119.075 118.600 -0.125 0.000 2.432 80 c HA 0.066 4.639 4.570 0.004 0.000 0.280 80 c C 2.672 176.646 174.090 -0.194 0.000 1.353 80 c CA 0.971 57.195 56.329 -0.176 0.000 1.766 80 c CB -1.186 41.238 42.510 -0.143 0.000 1.924 80 c HN 1.044 nan 8.230 nan 0.000 0.509 81 K N 1.930 122.221 120.400 -0.182 0.000 2.032 81 K HA -0.140 4.182 4.320 0.004 0.000 0.209 81 K C 1.379 177.885 176.600 -0.156 0.000 1.048 81 K CA 1.925 58.098 56.287 -0.190 0.000 0.927 81 K CB -0.699 31.683 32.500 -0.197 0.000 0.712 81 K HN 0.338 nan 8.250 nan 0.000 0.441 82 D N 0.142 120.465 120.400 -0.128 0.000 2.133 82 D HA -0.165 4.477 4.640 0.004 0.000 0.195 82 D C 1.869 178.101 176.300 -0.113 0.000 0.997 82 D CA 1.305 55.244 54.000 -0.102 0.000 0.840 82 D CB -0.118 40.639 40.800 -0.072 0.000 0.947 82 D HN 0.220 nan 8.370 nan 0.000 0.452 83 L N -0.267 120.856 121.223 -0.166 0.000 2.072 83 L HA -0.107 4.235 4.340 0.004 0.000 0.205 83 L C 2.296 179.073 176.870 -0.155 0.000 1.079 83 L CA 0.312 55.032 54.840 -0.201 0.000 0.752 83 L CB -0.323 41.449 42.059 -0.480 0.000 0.906 83 L HN 0.083 nan 8.230 nan 0.000 0.436 84 L N 0.217 121.306 121.223 -0.223 0.000 1.989 84 L HA -0.245 4.097 4.340 0.004 0.000 0.211 84 L C 1.970 178.666 176.870 -0.290 0.000 1.071 84 L CA 2.001 56.677 54.840 -0.272 0.000 0.749 84 L CB -0.703 41.234 42.059 -0.204 0.000 0.890 84 L HN 0.205 nan 8.230 nan 0.000 0.431 85 D N -0.714 119.577 120.400 -0.183 0.000 2.221 85 D HA -0.203 4.440 4.640 0.004 0.000 0.204 85 D C 2.270 178.488 176.300 -0.135 0.000 0.982 85 D CA 1.042 54.961 54.000 -0.136 0.000 0.857 85 D CB -0.219 40.523 40.800 -0.096 0.000 0.934 85 D HN 0.331 nan 8.370 nan 0.000 0.475 86 R N -0.532 119.893 120.500 -0.125 0.000 2.276 86 R HA 0.085 4.427 4.340 0.004 0.000 0.203 86 R C 0.873 177.059 176.300 -0.191 0.000 1.017 86 R CA 0.837 56.888 56.100 -0.081 0.000 1.010 86 R CB 0.245 30.564 30.300 0.032 0.000 0.900 86 R HN 0.231 nan 8.270 nan 0.000 0.469 87 G N -0.161 108.400 108.800 -0.398 0.000 2.135 87 G HA2 -0.201 3.761 3.960 0.004 0.000 0.183 87 G HA3 -0.201 3.761 3.960 0.004 0.000 0.183 87 G C -0.956 173.448 174.900 -0.827 0.000 1.004 87 G CA -0.317 44.366 45.100 -0.696 0.000 0.677 87 G HN 0.446 nan 8.290 nan 0.000 0.512 88 H N -0.247 118.475 119.070 -0.581 0.000 2.787 88 H HA 0.540 5.098 4.556 0.004 0.000 0.275 88 H C 0.657 175.759 175.328 -0.377 0.000 1.183 88 H CA -0.533 55.311 56.048 -0.341 0.000 1.290 88 H CB 0.238 29.834 29.762 -0.276 0.000 1.438 88 H HN 0.184 nan 8.280 nan 0.000 0.487 89 F N 1.259 121.243 119.950 0.056 0.000 2.776 89 F HA 0.126 4.655 4.527 0.003 0.000 0.300 89 F C 0.052 175.880 175.800 0.046 0.000 1.116 89 F CA -0.139 57.878 58.000 0.028 0.000 1.375 89 F CB 0.364 39.365 39.000 0.002 0.000 1.109 89 F HN 0.322 nan 8.300 nan 0.000 0.585 90 L N -0.001 121.359 121.223 0.228 0.000 2.289 90 L HA 0.337 4.679 4.340 0.004 0.000 0.285 90 L C 0.549 177.523 176.870 0.173 0.000 1.049 90 L CA -0.525 54.421 54.840 0.177 0.000 0.804 90 L CB 1.202 43.359 42.059 0.163 0.000 1.195 90 L HN -0.183 nan 8.230 nan 0.000 0.428 91 S N 1.462 117.230 115.700 0.114 0.000 2.568 91 S HA 0.696 5.168 4.470 0.004 0.000 0.282 91 S C 0.362 175.017 174.600 0.093 0.000 1.338 91 S CA 0.266 58.516 58.200 0.084 0.000 1.045 91 S CB 0.728 63.946 63.200 0.030 0.000 0.873 91 S HN 1.005 nan 8.310 nan 0.000 0.516 92 G N 0.755 109.583 108.800 0.048 0.000 2.352 92 G HA2 0.233 4.196 3.960 0.004 0.000 0.302 92 G HA3 0.233 4.196 3.960 0.004 0.000 0.302 92 G C -2.110 172.712 174.900 -0.129 0.000 1.370 92 G CA -1.197 43.885 45.100 -0.030 0.000 0.918 92 G HN 0.569 nan 8.290 nan 0.000 0.610 93 W N 0.970 122.184 121.300 -0.144 0.000 2.356 93 W HA 0.644 5.305 4.660 0.002 0.000 0.311 93 W C 0.542 176.865 176.519 -0.327 0.000 1.328 93 W CA 0.395 57.642 57.345 -0.164 0.000 1.251 93 W CB 0.562 29.919 29.460 -0.171 0.000 1.280 93 W HN 0.596 nan 8.180 nan 0.000 0.524 94 H N 0.163 119.254 119.070 0.035 0.000 2.855 94 H HA 0.537 5.095 4.556 0.004 0.000 0.363 94 H C -0.344 174.953 175.328 -0.052 0.000 1.185 94 H CA -0.986 55.036 56.048 -0.044 0.000 1.174 94 H CB 1.468 31.136 29.762 -0.157 0.000 1.857 94 H HN 0.025 nan 8.280 nan 0.000 0.565 95 T N 2.539 117.119 114.554 0.043 0.000 2.795 95 T HA 0.502 4.854 4.350 0.004 0.000 0.282 95 T C 0.058 174.671 174.700 -0.146 0.000 0.980 95 T CA -0.653 61.393 62.100 -0.089 0.000 1.012 95 T CB -0.034 68.759 68.868 -0.125 0.000 0.936 95 T HN 0.452 nan 8.240 nan 0.000 0.457 96 I N -0.383 120.043 120.570 -0.241 0.000 2.957 96 I HA 0.683 4.855 4.170 0.004 0.000 0.310 96 I C -1.533 174.343 176.117 -0.403 0.000 1.063 96 I CA -1.568 59.622 61.300 -0.184 0.000 1.033 96 I CB 1.884 39.834 38.000 -0.083 0.000 1.230 96 I HN 0.463 nan 8.210 nan 0.000 0.447 97 Y N 3.732 124.014 120.300 -0.030 0.000 2.388 97 Y HA 0.555 5.107 4.550 0.004 0.000 0.328 97 Y C 0.016 175.900 175.900 -0.028 0.000 0.963 97 Y CA -0.710 57.375 58.100 -0.024 0.000 1.240 97 Y CB 1.270 39.716 38.460 -0.022 0.000 1.118 97 Y HN 0.350 nan 8.280 nan 0.000 0.484 98 L N 4.687 125.935 121.223 0.042 0.000 2.474 98 L HA 0.197 4.539 4.340 0.004 0.000 0.259 98 L C -1.911 174.982 176.870 0.038 0.000 1.232 98 L CA -2.089 52.761 54.840 0.017 0.000 0.821 98 L CB 0.104 42.155 42.059 -0.013 0.000 1.108 98 L HN 0.340 nan 8.230 nan 0.000 0.495 99 P HA -0.027 nan 4.420 nan 0.000 0.238 99 P C -0.823 176.488 177.300 0.019 0.000 1.434 99 P CA 0.758 63.862 63.100 0.008 0.000 1.292 99 P CB -0.155 31.536 31.700 -0.015 0.000 1.804 100 D N -0.901 119.522 120.400 0.038 0.000 4.420 100 D HA -0.087 4.555 4.640 0.004 0.000 0.119 100 D C -0.624 175.705 176.300 0.048 0.000 0.401 100 D CA -0.010 54.009 54.000 0.032 0.000 0.584 100 D CB -1.931 38.879 40.800 0.016 0.000 1.641 100 D HN 0.428 nan 8.370 nan 0.000 0.036 101 C N 0.132 119.487 119.300 0.091 0.000 0.168 101 C HA 0.135 4.598 4.460 0.004 0.000 0.017 101 C C 0.109 175.135 174.990 0.060 0.000 0.171 101 C CA -1.339 57.737 59.018 0.096 0.000 0.500 101 C CB -1.842 26.003 27.740 0.176 0.000 3.212 101 C HN 0.589 nan 8.230 nan 0.000 1.118 102 R N 3.058 123.586 120.500 0.046 0.000 3.006 102 R HA 0.945 5.287 4.340 0.004 0.000 0.235 102 R C -2.616 173.675 176.300 -0.015 0.000 1.362 102 R CA -1.491 54.640 56.100 0.051 0.000 1.067 102 R CB 0.679 30.993 30.300 0.023 0.000 1.396 102 R HN 0.621 nan 8.270 nan 0.000 0.504 103 P HA 0.181 nan 4.420 nan 0.000 0.275 103 P C -1.271 175.883 177.300 -0.244 0.000 1.228 103 P CA -0.151 62.700 63.100 -0.414 0.000 0.786 103 P CB 0.926 32.388 31.700 -0.397 0.000 0.927 104 L N 1.724 122.787 121.223 -0.267 0.000 2.513 104 L HA 0.398 4.740 4.340 0.004 0.000 0.261 104 L C -0.825 175.975 176.870 -0.117 0.000 0.945 104 L CA -0.065 54.691 54.840 -0.141 0.000 0.848 104 L CB 2.137 44.139 42.059 -0.094 0.000 1.334 104 L HN 0.217 nan 8.230 nan 0.000 0.407 105 T N 4.397 118.921 114.554 -0.050 0.000 2.728 105 T HA 0.628 4.981 4.350 0.004 0.000 0.296 105 T C -0.233 174.577 174.700 0.183 0.000 0.940 105 T CA -0.191 61.932 62.100 0.038 0.000 1.013 105 T CB 0.617 69.502 68.868 0.028 0.000 0.912 105 T HN 0.580 nan 8.240 nan 0.000 0.484 106 V N 2.082 122.072 119.914 0.127 0.000 3.046 106 V HA 0.779 4.901 4.120 0.004 0.000 0.316 106 V C -0.590 175.261 176.094 -0.405 0.000 1.104 106 V CA -1.482 60.793 62.300 -0.042 0.000 1.006 106 V CB 1.739 33.511 31.823 -0.085 0.000 1.058 106 V HN 0.589 nan 8.190 nan 0.000 0.440 107 L N 2.715 123.326 121.223 -1.019 0.000 2.278 107 L HA 0.591 4.933 4.340 0.004 0.000 0.287 107 L C -0.191 176.414 176.870 -0.442 0.000 1.072 107 L CA 0.128 54.256 54.840 -1.186 0.000 0.819 107 L CB -0.036 41.143 42.059 -1.466 0.000 1.176 107 L HN 0.921 nan 8.230 nan 0.000 0.435 108 c N 4.113 122.563 118.600 -0.250 0.000 2.307 108 c HA 0.357 4.929 4.570 0.004 0.000 0.340 108 c C 0.090 174.144 174.090 -0.060 0.000 1.275 108 c CA -0.757 55.509 56.329 -0.105 0.000 1.811 108 c CB 0.366 42.818 42.510 -0.097 0.000 2.372 108 c HN 0.741 nan 8.230 nan 0.000 0.531 109 D N 3.905 124.308 120.400 0.004 0.000 2.428 109 D HA 0.256 4.899 4.640 0.004 0.000 0.221 109 D C 0.530 176.896 176.300 0.109 0.000 1.123 109 D CA -0.292 53.738 54.000 0.050 0.000 0.869 109 D CB 0.680 41.513 40.800 0.055 0.000 1.032 109 D HN 0.360 nan 8.370 nan 0.000 0.506 110 M N 2.176 121.813 119.600 0.062 0.000 2.371 110 M HA 0.053 4.536 4.480 0.004 0.000 0.246 110 M C 0.926 177.274 176.300 0.079 0.000 1.103 110 M CA 0.220 55.554 55.300 0.057 0.000 1.010 110 M CB -0.047 32.579 32.600 0.043 0.000 1.457 110 M HN 0.485 nan 8.290 nan 0.000 0.486 111 D N -0.982 119.458 120.400 0.067 0.000 2.423 111 D HA 0.024 4.667 4.640 0.004 0.000 0.212 111 D C -0.058 176.248 176.300 0.011 0.000 1.060 111 D CA 0.402 54.422 54.000 0.034 0.000 0.872 111 D CB 0.241 41.044 40.800 0.006 0.000 1.012 111 D HN 0.037 nan 8.370 nan 0.000 0.503 112 T N 1.654 116.225 114.554 0.029 0.000 2.837 112 T HA 0.152 4.505 4.350 0.004 0.000 0.285 112 T C -0.198 174.558 174.700 0.093 0.000 0.984 112 T CA -0.244 61.831 62.100 -0.041 0.000 1.049 112 T CB 1.393 70.153 68.868 -0.181 0.000 0.947 112 T HN 0.016 nan 8.240 nan 0.000 0.472 113 D N 1.660 122.052 120.400 -0.014 0.000 2.686 113 D HA -0.208 4.434 4.640 0.004 0.000 0.235 113 D C 1.259 177.668 176.300 0.181 0.000 1.160 113 D CA 2.046 56.082 54.000 0.060 0.000 0.645 113 D CB -1.264 39.581 40.800 0.075 0.000 1.039 113 D HN 1.132 nan 8.370 nan 0.000 0.423 114 G N -1.670 107.179 108.800 0.081 0.000 2.268 114 G HA2 0.056 4.018 3.960 0.004 0.000 0.240 114 G HA3 0.056 4.018 3.960 0.004 0.000 0.240 114 G C 1.411 176.326 174.900 0.024 0.000 1.010 114 G CA 0.733 45.853 45.100 0.033 0.000 0.618 114 G HN 1.835 nan 8.290 nan 0.000 0.516 115 G N -1.255 107.607 108.800 0.103 0.000 2.728 115 G HA2 0.483 4.445 3.960 0.004 0.000 0.294 115 G HA3 0.483 4.445 3.960 0.004 0.000 0.294 115 G C 1.349 176.124 174.900 -0.209 0.000 1.342 115 G CA 1.256 46.395 45.100 0.066 0.000 0.866 115 G HN 2.575 nan 8.290 nan 0.000 0.534 116 G N -2.273 106.431 108.800 -0.161 0.000 2.132 116 G HA2 -0.114 3.848 3.960 0.004 0.000 0.228 116 G HA3 -0.114 3.848 3.960 0.004 0.000 0.228 116 G C 0.299 174.999 174.900 -0.333 0.000 1.000 116 G CA 0.919 45.856 45.100 -0.272 0.000 0.693 116 G HN 1.565 nan 8.290 nan 0.000 0.515 117 W N 0.650 121.895 121.300 -0.091 0.000 2.315 117 W HA 0.595 5.258 4.660 0.006 0.000 0.316 117 W C 0.620 177.083 176.519 -0.093 0.000 1.211 117 W CA -0.397 56.899 57.345 -0.083 0.000 1.201 117 W CB 1.072 30.477 29.460 -0.093 0.000 1.184 117 W HN 0.052 nan 8.180 nan 0.000 0.544 118 T N 2.977 117.625 114.554 0.156 0.000 2.743 118 T HA 0.319 4.672 4.350 0.004 0.000 0.293 118 T C -0.239 174.520 174.700 0.098 0.000 0.945 118 T CA -0.623 61.520 62.100 0.071 0.000 1.030 118 T CB 0.536 69.436 68.868 0.053 0.000 0.912 118 T HN 0.096 nan 8.240 nan 0.000 0.483 119 V N 5.772 125.691 119.914 0.009 0.000 2.385 119 V HA 0.241 4.364 4.120 0.004 0.000 0.269 119 V C 0.627 176.788 176.094 0.111 0.000 1.043 119 V CA -0.369 61.918 62.300 -0.023 0.000 0.906 119 V CB -0.057 31.746 31.823 -0.033 0.000 0.995 119 V HN 0.983 nan 8.190 nan 0.000 0.467 120 F N 1.522 121.455 119.950 -0.028 0.000 2.704 120 F HA 0.479 5.009 4.527 0.005 0.000 0.304 120 F C 0.577 176.199 175.800 -0.296 0.000 1.094 120 F CA -0.073 57.865 58.000 -0.103 0.000 1.275 120 F CB 0.440 39.278 39.000 -0.270 0.000 1.073 120 F HN 0.435 nan 8.300 nan 0.000 0.586 121 Q N 1.991 121.391 119.800 -0.667 0.000 2.315 121 Q HA 0.449 4.791 4.340 0.004 0.000 0.273 121 Q C -1.698 173.915 176.000 -0.645 0.000 1.053 121 Q CA -0.567 54.931 55.803 -0.508 0.000 0.817 121 Q CB 2.740 31.441 28.738 -0.061 0.000 1.326 121 Q HN 0.544 nan 8.270 nan 0.000 0.423 122 R N 2.932 122.991 120.500 -0.736 0.000 2.515 122 R HA 0.464 4.807 4.340 0.004 0.000 0.291 122 R C -1.247 174.893 176.300 -0.266 0.000 1.046 122 R CA -0.536 55.258 56.100 -0.509 0.000 0.914 122 R CB 1.056 31.008 30.300 -0.580 0.000 1.191 122 R HN 0.481 nan 8.270 nan 0.000 0.435 123 R N 3.248 123.635 120.500 -0.188 0.000 2.514 123 R HA 0.422 4.764 4.340 0.004 0.000 0.301 123 R C -0.306 176.015 176.300 0.035 0.000 0.962 123 R CA -0.622 55.423 56.100 -0.093 0.000 0.882 123 R CB 1.933 32.174 30.300 -0.098 0.000 1.143 123 R HN 0.487 nan 8.270 nan 0.000 0.452 124 V N 0.902 120.863 119.914 0.078 0.000 3.157 124 V HA 0.003 4.126 4.120 0.004 0.000 0.253 124 V C -0.473 175.645 176.094 0.039 0.000 1.637 124 V CA 1.125 63.471 62.300 0.077 0.000 1.058 124 V CB 0.645 32.492 31.823 0.041 0.000 0.917 124 V HN 0.875 nan 8.190 nan 0.000 0.417 125 D N -1.431 118.801 120.400 -0.280 0.000 2.475 125 D HA 0.243 4.885 4.640 0.004 0.000 0.306 125 D C 1.305 177.018 176.300 -0.979 0.000 1.304 125 D CA 0.866 54.595 54.000 -0.451 0.000 0.862 125 D CB 0.207 40.924 40.800 -0.139 0.000 1.306 125 D HN 0.850 nan 8.370 nan 0.000 0.494 126 G N 0.801 108.825 108.800 -1.293 0.000 2.148 126 G HA2 -0.347 3.616 3.960 0.004 0.000 0.254 126 G HA3 -0.347 3.616 3.960 0.004 0.000 0.254 126 G C 1.172 175.940 174.900 -0.219 0.000 0.981 126 G CA 1.034 45.635 45.100 -0.832 0.000 0.670 126 G HN 0.893 nan 8.290 nan 0.000 0.528 127 S N -1.797 113.820 115.700 -0.138 0.000 2.453 127 S HA 0.386 4.858 4.470 0.004 0.000 0.231 127 S C 0.916 175.560 174.600 0.074 0.000 1.005 127 S CA 0.986 59.178 58.200 -0.013 0.000 0.949 127 S CB 0.531 63.732 63.200 0.002 0.000 0.774 127 S HN 0.899 nan 8.310 nan 0.000 0.510 128 V N 2.326 122.335 119.914 0.158 0.000 2.581 128 V HA 0.409 4.531 4.120 0.004 0.000 0.303 128 V C -0.639 175.659 176.094 0.340 0.000 1.041 128 V CA -0.982 61.468 62.300 0.249 0.000 0.907 128 V CB 1.718 33.740 31.823 0.331 0.000 0.994 128 V HN 0.231 nan 8.190 nan 0.000 0.442 129 D N 2.481 123.014 120.400 0.223 0.000 2.336 129 D HA 0.213 4.856 4.640 0.004 0.000 0.249 129 D C 0.116 176.539 176.300 0.206 0.000 1.213 129 D CA 0.114 54.242 54.000 0.213 0.000 0.870 129 D CB 0.654 41.511 40.800 0.094 0.000 1.076 129 D HN 0.417 nan 8.370 nan 0.000 0.483 130 F N 2.696 122.797 119.950 0.252 0.000 2.693 130 F HA 0.076 4.606 4.527 0.004 0.000 0.303 130 F C 0.512 176.518 175.800 0.343 0.000 1.097 130 F CA -0.437 57.776 58.000 0.356 0.000 1.330 130 F CB 0.198 39.452 39.000 0.424 0.000 1.067 130 F HN 0.390 nan 8.300 nan 0.000 0.565 131 Y N 2.759 123.176 120.300 0.196 0.000 2.826 131 Y HA 0.342 4.895 4.550 0.005 0.000 0.371 131 Y C 0.192 176.122 175.900 0.050 0.000 1.252 131 Y CA -1.092 57.091 58.100 0.139 0.000 1.813 131 Y CB -0.802 37.717 38.460 0.098 0.000 1.913 131 Y HN -0.168 nan 8.280 nan 0.000 0.447 132 R N 0.912 121.405 120.500 -0.012 0.000 2.782 132 R HA 0.279 4.622 4.340 0.004 0.000 0.258 132 R C -0.106 176.165 176.300 -0.048 0.000 1.055 132 R CA -0.781 55.216 56.100 -0.172 0.000 1.065 132 R CB 0.535 30.507 30.300 -0.546 0.000 1.172 132 R HN 0.496 nan 8.270 nan 0.000 0.510 133 D N -0.816 119.552 120.400 -0.053 0.000 2.433 133 D HA -0.046 4.597 4.640 0.004 0.000 0.255 133 D C 0.979 177.401 176.300 0.203 0.000 1.226 133 D CA -0.588 53.438 54.000 0.043 0.000 1.015 133 D CB 0.471 41.288 40.800 0.029 0.000 1.091 133 D HN 0.498 nan 8.370 nan 0.000 0.527 134 W N 0.210 121.548 121.300 0.065 0.000 2.338 134 W HA -0.237 4.426 4.660 0.004 0.000 0.304 134 W C 1.726 178.360 176.519 0.192 0.000 1.212 134 W CA 2.241 59.674 57.345 0.148 0.000 1.264 134 W CB -0.362 29.169 29.460 0.118 0.000 1.142 134 W HN 0.516 nan 8.180 nan 0.000 0.512 135 A N -0.014 122.995 122.820 0.315 0.000 2.014 135 A HA -0.126 4.196 4.320 0.004 0.000 0.218 135 A C 1.899 179.552 177.584 0.114 0.000 1.163 135 A CA 2.035 54.200 52.037 0.213 0.000 0.652 135 A CB -1.023 18.092 19.000 0.192 0.000 0.808 135 A HN 0.277 nan 8.150 nan 0.000 0.449 136 T N -1.495 113.105 114.554 0.077 0.000 2.770 136 T HA -0.097 4.255 4.350 0.004 0.000 0.263 136 T C 1.692 176.443 174.700 0.086 0.000 1.039 136 T CA 1.501 63.603 62.100 0.002 0.000 1.142 136 T CB -0.423 68.321 68.868 -0.206 0.000 0.868 136 T HN 0.536 nan 8.240 nan 0.000 0.435 137 Y N 1.566 121.876 120.300 0.016 0.000 2.293 137 Y HA -0.041 4.511 4.550 0.003 0.000 0.291 137 Y C 2.513 178.398 175.900 -0.024 0.000 1.137 137 Y CA 1.103 59.227 58.100 0.040 0.000 1.202 137 Y CB -0.096 38.274 38.460 -0.150 0.000 0.990 137 Y HN 0.110 nan 8.280 nan 0.000 0.537 138 K N 0.275 120.658 120.400 -0.027 0.000 2.057 138 K HA -0.263 4.059 4.320 0.004 0.000 0.207 138 K C 2.055 178.681 176.600 0.043 0.000 1.049 138 K CA 1.885 58.128 56.287 -0.074 0.000 0.931 138 K CB -0.149 32.366 32.500 0.025 0.000 0.714 138 K HN 0.332 nan 8.250 nan 0.000 0.440 139 Q N -0.586 119.270 119.800 0.094 0.000 2.212 139 Q HA 0.096 4.439 4.340 0.004 0.000 0.199 139 Q C -0.093 175.971 176.000 0.107 0.000 0.950 139 Q CA 0.644 56.504 55.803 0.095 0.000 0.863 139 Q CB 0.465 29.259 28.738 0.093 0.000 0.944 139 Q HN 0.525 nan 8.270 nan 0.000 0.465 140 G N 0.029 108.945 108.800 0.194 0.000 2.692 140 G HA2 -0.118 3.844 3.960 0.004 0.000 0.686 140 G HA3 -0.118 3.844 3.960 0.004 0.000 0.686 140 G C -0.705 174.322 174.900 0.212 0.000 1.243 140 G CA -0.289 44.922 45.100 0.185 0.000 0.782 140 G HN 0.342 nan 8.290 nan 0.000 0.625 141 F N -0.939 119.013 119.950 0.003 0.000 2.779 141 F HA 0.937 5.465 4.527 0.003 0.000 0.316 141 F C 0.769 176.556 175.800 -0.022 0.000 1.164 141 F CA 0.009 57.965 58.000 -0.073 0.000 0.924 141 F CB 0.977 39.856 39.000 -0.201 0.000 1.348 141 F HN 2.505 nan 8.300 nan 0.000 0.467 142 G N 0.632 109.509 108.800 0.128 0.000 2.451 142 G HA2 0.409 4.372 3.960 0.004 0.000 0.208 142 G HA3 0.409 4.372 3.960 0.004 0.000 0.208 142 G C -1.119 173.822 174.900 0.070 0.000 1.248 142 G CA -0.298 44.860 45.100 0.097 0.000 0.989 142 G HN 1.963 nan 8.290 nan 0.000 0.559 143 S N -1.460 114.304 115.700 0.107 0.000 2.541 143 S HA 0.644 5.116 4.470 0.004 0.000 0.271 143 S C 1.033 175.605 174.600 -0.048 0.000 1.133 143 S CA 0.192 58.383 58.200 -0.016 0.000 0.876 143 S CB 1.784 64.990 63.200 0.009 0.000 1.105 143 S HN 0.834 nan 8.310 nan 0.000 0.470 144 R N 1.619 121.883 120.500 -0.392 0.000 2.237 144 R HA 0.029 4.372 4.340 0.004 0.000 0.219 144 R C 0.870 177.126 176.300 -0.073 0.000 1.080 144 R CA 0.878 56.569 56.100 -0.681 0.000 0.995 144 R CB -0.386 29.001 30.300 -1.521 0.000 0.875 144 R HN 0.482 nan 8.270 nan 0.000 0.462 145 L N -1.052 120.152 121.223 -0.031 0.000 2.552 145 L HA 0.091 4.433 4.340 0.004 0.000 0.227 145 L C 1.373 178.329 176.870 0.144 0.000 1.146 145 L CA 1.147 56.020 54.840 0.056 0.000 0.858 145 L CB 0.172 42.235 42.059 0.007 0.000 0.969 145 L HN 0.303 nan 8.230 nan 0.000 0.451 146 G N -2.087 106.848 108.800 0.225 0.000 3.326 146 G HA2 0.098 4.060 3.960 0.004 0.000 0.138 146 G HA3 0.098 4.060 3.960 0.004 0.000 0.138 146 G C -0.661 174.438 174.900 0.331 0.000 1.172 146 G CA -0.509 44.729 45.100 0.231 0.000 1.485 146 G HN 0.109 nan 8.290 nan 0.000 0.725 147 E N 0.373 120.747 120.200 0.289 0.000 2.191 147 E HA 0.604 4.957 4.350 0.004 0.000 0.278 147 E C -1.239 175.619 176.600 0.429 0.000 0.972 147 E CA -0.558 56.033 56.400 0.319 0.000 0.804 147 E CB 1.920 31.829 29.700 0.350 0.000 1.110 147 E HN 0.470 nan 8.360 nan 0.000 0.394 148 F N -0.421 119.720 119.950 0.318 0.000 2.719 148 F HA 0.504 5.034 4.527 0.004 0.000 0.309 148 F C -1.964 173.871 175.800 0.058 0.000 1.138 148 F CA -1.210 56.814 58.000 0.039 0.000 0.943 148 F CB 1.204 40.247 39.000 0.072 0.000 1.304 148 F HN 0.496 nan 8.300 nan 0.000 0.445 149 W N 5.419 126.408 121.300 -0.517 0.000 2.538 149 W HA 0.407 5.068 4.660 0.003 0.000 0.322 149 W C -0.440 176.041 176.519 -0.064 0.000 1.028 149 W CA -0.948 56.182 57.345 -0.358 0.000 1.228 149 W CB 2.181 31.107 29.460 -0.891 0.000 1.356 149 W HN 0.850 nan 8.180 nan 0.000 0.452 150 L N 5.261 126.336 121.223 -0.247 0.000 2.191 150 L HA 0.166 4.509 4.340 0.004 0.000 0.212 150 L C 0.872 177.639 176.870 -0.173 0.000 1.103 150 L CA 2.314 57.093 54.840 -0.102 0.000 0.769 150 L CB -0.700 41.333 42.059 -0.043 0.000 0.908 150 L HN 0.687 nan 8.230 nan 0.000 0.438 151 G N -1.333 107.276 108.800 -0.318 0.000 3.226 151 G HA2 -0.201 3.761 3.960 0.004 0.000 0.685 151 G HA3 -0.201 3.761 3.960 0.004 0.000 0.685 151 G C 0.172 174.994 174.900 -0.130 0.000 1.207 151 G CA -0.144 44.942 45.100 -0.023 0.000 0.877 151 G HN 0.083 nan 8.290 nan 0.000 0.585 152 N N 0.836 119.468 118.700 -0.113 0.000 2.149 152 N HA -0.098 4.645 4.740 0.004 0.000 0.188 152 N C 1.653 176.977 175.510 -0.310 0.000 1.019 152 N CA 1.556 54.292 53.050 -0.522 0.000 0.857 152 N CB -0.054 37.519 38.487 -1.522 0.000 0.997 152 N HN 0.651 nan 8.380 nan 0.000 0.426 153 D N 0.851 121.200 120.400 -0.085 0.000 2.123 153 D HA -0.078 4.564 4.640 0.004 0.000 0.196 153 D C 1.536 177.891 176.300 0.091 0.000 0.992 153 D CA 0.779 54.864 54.000 0.142 0.000 0.833 153 D CB -0.305 40.581 40.800 0.144 0.000 0.954 153 D HN 0.227 nan 8.370 nan 0.000 0.455 154 N N 0.388 119.086 118.700 -0.002 0.000 2.142 154 N HA -0.060 4.683 4.740 0.004 0.000 0.186 154 N C 2.098 177.569 175.510 -0.065 0.000 1.023 154 N CA 0.447 53.478 53.050 -0.030 0.000 0.852 154 N CB -0.226 38.228 38.487 -0.054 0.000 0.998 154 N HN 0.283 nan 8.380 nan 0.000 0.424 155 I N 0.620 121.109 120.570 -0.135 0.000 2.361 155 I HA -0.247 3.925 4.170 0.004 0.000 0.251 155 I C 2.450 178.510 176.117 -0.095 0.000 1.133 155 I CA 0.987 62.164 61.300 -0.206 0.000 1.413 155 I CB -0.367 37.386 38.000 -0.413 0.000 1.073 155 I HN 0.309 nan 8.210 nan 0.000 0.424 156 H N 1.636 120.660 119.070 -0.076 0.000 2.333 156 H HA -0.104 4.454 4.556 0.004 0.000 0.302 156 H C 2.253 177.570 175.328 -0.017 0.000 1.075 156 H CA 1.582 57.621 56.048 -0.014 0.000 1.348 156 H CB 0.207 30.034 29.762 0.108 0.000 1.393 156 H HN 0.298 nan 8.280 nan 0.000 0.509 157 A N 1.220 123.938 122.820 -0.170 0.000 2.024 157 A HA -0.134 4.188 4.320 0.004 0.000 0.220 157 A C 2.396 179.880 177.584 -0.167 0.000 1.164 157 A CA 1.248 53.165 52.037 -0.199 0.000 0.643 157 A CB -0.565 18.410 19.000 -0.042 0.000 0.806 157 A HN 0.411 nan 8.150 nan 0.000 0.451 158 L N -0.261 120.888 121.223 -0.124 0.000 2.162 158 L HA 0.003 4.345 4.340 0.004 0.000 0.205 158 L C 2.407 179.228 176.870 -0.081 0.000 1.086 158 L CA 2.529 57.320 54.840 -0.081 0.000 0.778 158 L CB -0.582 41.445 42.059 -0.052 0.000 0.928 158 L HN 0.576 nan 8.230 nan 0.000 0.446 159 T N -5.271 109.213 114.554 -0.117 0.000 3.044 159 T HA 0.292 4.645 4.350 0.004 0.000 0.260 159 T C 1.766 176.380 174.700 -0.143 0.000 1.019 159 T CA 0.397 62.443 62.100 -0.090 0.000 0.921 159 T CB -0.001 68.818 68.868 -0.081 0.000 1.053 159 T HN 0.125 nan 8.240 nan 0.000 0.533 160 A N 2.203 124.872 122.820 -0.253 0.000 1.870 160 A HA -0.209 4.114 4.320 0.004 0.000 0.219 160 A C 1.905 179.415 177.584 -0.123 0.000 1.224 160 A CA 1.581 53.445 52.037 -0.287 0.000 0.650 160 A CB -0.973 17.744 19.000 -0.471 0.000 0.836 160 A HN 0.579 nan 8.150 nan 0.000 0.454 161 Q N 0.091 119.831 119.800 -0.100 0.000 2.903 161 Q HA 0.356 4.699 4.340 0.004 0.000 0.295 161 Q C 1.066 177.043 176.000 -0.038 0.000 1.157 161 Q CA 0.119 55.890 55.803 -0.054 0.000 0.930 161 Q CB -1.125 27.586 28.738 -0.046 0.000 1.571 161 Q HN 0.811 nan 8.270 nan 0.000 0.440 162 G N 0.337 109.115 108.800 -0.038 0.000 2.578 162 G HA2 -0.452 3.510 3.960 0.004 0.000 0.313 162 G HA3 -0.452 3.510 3.960 0.004 0.000 0.313 162 G C 0.482 175.378 174.900 -0.006 0.000 1.324 162 G CA 0.361 45.449 45.100 -0.021 0.000 0.955 162 G HN 0.536 nan 8.290 nan 0.000 0.541 163 T N -2.048 112.511 114.554 0.009 0.000 6.974 163 T HA -0.243 4.109 4.350 0.004 0.000 0.287 163 T C 0.654 175.370 174.700 0.027 0.000 2.146 163 T CA 2.361 64.468 62.100 0.011 0.000 3.451 163 T CB -1.391 67.473 68.868 -0.007 0.000 1.630 163 T HN 1.701 nan 8.240 nan 0.000 1.173 164 S N 1.438 117.174 115.700 0.060 0.000 2.451 164 S HA 0.482 4.954 4.470 0.004 0.000 0.301 164 S C -0.264 174.442 174.600 0.177 0.000 1.116 164 S CA -0.763 57.499 58.200 0.103 0.000 1.093 164 S CB 1.829 65.107 63.200 0.131 0.000 1.017 164 S HN 0.403 nan 8.310 nan 0.000 0.482 165 E N 1.402 121.708 120.200 0.176 0.000 2.301 165 E HA 0.310 4.663 4.350 0.004 0.000 0.275 165 E C -0.846 175.976 176.600 0.370 0.000 1.030 165 E CA -0.566 55.991 56.400 0.263 0.000 0.852 165 E CB 0.924 30.770 29.700 0.243 0.000 1.060 165 E HN 0.317 nan 8.360 nan 0.000 0.401 166 L N 3.372 124.799 121.223 0.339 0.000 2.307 166 L HA 0.406 4.749 4.340 0.004 0.000 0.284 166 L C -0.764 176.221 176.870 0.191 0.000 1.023 166 L CA -0.164 54.803 54.840 0.212 0.000 0.810 166 L CB 1.162 43.212 42.059 -0.015 0.000 1.231 166 L HN 0.414 nan 8.230 nan 0.000 0.423 167 R N 2.697 123.167 120.500 -0.050 0.000 2.670 167 R HA 0.705 5.048 4.340 0.004 0.000 0.289 167 R C -1.349 174.776 176.300 -0.291 0.000 0.965 167 R CA -0.441 55.482 56.100 -0.295 0.000 0.899 167 R CB 1.750 31.446 30.300 -1.006 0.000 1.173 167 R HN 0.766 nan 8.270 nan 0.000 0.456 168 T N 2.855 117.281 114.554 -0.214 0.000 2.809 168 T HA 0.279 4.631 4.350 0.004 0.000 0.284 168 T C -1.293 173.194 174.700 -0.356 0.000 0.992 168 T CA -0.773 61.153 62.100 -0.290 0.000 0.957 168 T CB 1.260 69.961 68.868 -0.279 0.000 0.942 168 T HN 0.416 nan 8.240 nan 0.000 0.439 169 D N 3.138 123.319 120.400 -0.365 0.000 2.256 169 D HA 0.523 5.166 4.640 0.004 0.000 0.240 169 D C -0.528 175.558 176.300 -0.357 0.000 1.062 169 D CA -0.289 53.523 54.000 -0.313 0.000 0.832 169 D CB 1.769 42.397 40.800 -0.286 0.000 1.135 169 D HN 0.358 nan 8.370 nan 0.000 0.484 170 L N 1.790 122.777 121.223 -0.392 0.000 2.385 170 L HA 0.563 4.906 4.340 0.004 0.000 0.273 170 L C -0.697 176.010 176.870 -0.271 0.000 0.990 170 L CA -0.938 53.561 54.840 -0.568 0.000 0.821 170 L CB 2.365 43.734 42.059 -1.150 0.000 1.279 170 L HN -0.029 nan 8.230 nan 0.000 0.412 171 V N 1.214 121.077 119.914 -0.086 0.000 2.709 171 V HA 0.370 4.492 4.120 0.004 0.000 0.308 171 V C -0.698 175.530 176.094 0.223 0.000 1.062 171 V CA -0.764 61.580 62.300 0.073 0.000 0.901 171 V CB 2.159 34.000 31.823 0.030 0.000 1.003 171 V HN 0.833 nan 8.190 nan 0.000 0.425 172 D N 2.345 122.845 120.400 0.167 0.000 2.506 172 D HA 0.248 4.890 4.640 0.004 0.000 0.272 172 D C 0.397 176.726 176.300 0.048 0.000 1.214 172 D CA -0.664 53.449 54.000 0.188 0.000 1.067 172 D CB 0.725 41.553 40.800 0.047 0.000 1.117 172 D HN 0.294 nan 8.370 nan 0.000 0.578 173 F N -1.015 119.050 119.950 0.192 0.000 2.804 173 F HA 0.157 4.690 4.527 0.010 0.000 0.303 173 F C 1.442 177.276 175.800 0.057 0.000 1.154 173 F CA 0.207 58.271 58.000 0.107 0.000 1.401 173 F CB 0.115 39.166 39.000 0.084 0.000 1.106 173 F HN 0.331 nan 8.300 nan 0.000 0.568 174 E N -0.726 119.555 120.200 0.135 0.000 2.583 174 E HA 0.028 4.380 4.350 0.004 0.000 0.213 174 E C -0.579 175.993 176.600 -0.046 0.000 0.989 174 E CA -0.012 56.415 56.400 0.046 0.000 0.991 174 E CB 0.352 30.066 29.700 0.022 0.000 1.040 174 E HN 0.140 nan 8.360 nan 0.000 0.481 175 D N 1.778 122.126 120.400 -0.087 0.000 2.737 175 D HA -0.121 4.522 4.640 0.004 0.000 0.243 175 D C -0.809 175.159 176.300 -0.554 0.000 1.109 175 D CA 0.500 54.378 54.000 -0.204 0.000 0.702 175 D CB -1.198 39.554 40.800 -0.080 0.000 1.068 175 D HN 0.220 nan 8.370 nan 0.000 0.432 176 N N -0.368 118.046 118.700 -0.476 0.000 2.417 176 N HA 0.342 5.084 4.740 0.004 0.000 0.300 176 N C 0.915 176.131 175.510 -0.490 0.000 1.102 176 N CA -0.334 52.356 53.050 -0.600 0.000 0.886 176 N CB 0.817 39.147 38.487 -0.262 0.000 1.203 176 N HN 0.145 nan 8.380 nan 0.000 0.496 177 Y N -0.042 120.267 120.300 0.015 0.000 2.522 177 Y HA 0.186 4.739 4.550 0.006 0.000 0.277 177 Y C 0.369 176.261 175.900 -0.013 0.000 1.104 177 Y CA -0.352 57.746 58.100 -0.003 0.000 1.260 177 Y CB 0.212 38.669 38.460 -0.005 0.000 1.151 177 Y HN 0.319 nan 8.280 nan 0.000 0.539 178 Q N 1.399 121.273 119.800 0.124 0.000 2.972 178 Q HA -0.226 4.116 4.340 0.004 0.000 0.070 178 Q C -0.941 175.021 176.000 -0.063 0.000 1.567 178 Q CA 0.590 56.396 55.803 0.005 0.000 0.386 178 Q CB -0.906 27.804 28.738 -0.046 0.000 0.612 178 Q HN 0.528 nan 8.270 nan 0.000 0.322 179 F N 0.120 119.969 119.950 -0.168 0.000 2.594 179 F HA 0.927 5.456 4.527 0.003 0.000 0.335 179 F C -0.512 175.161 175.800 -0.211 0.000 1.058 179 F CA -0.849 57.001 58.000 -0.250 0.000 0.981 179 F CB 1.490 40.356 39.000 -0.222 0.000 1.289 179 F HN 0.331 nan 8.300 nan 0.000 0.490 180 A N 1.946 124.684 122.820 -0.136 0.000 2.488 180 A HA 0.674 4.997 4.320 0.004 0.000 0.298 180 A C -1.537 176.017 177.584 -0.051 0.000 1.044 180 A CA -0.868 51.103 52.037 -0.111 0.000 0.693 180 A CB 1.742 20.823 19.000 0.134 0.000 1.272 180 A HN 0.931 nan 8.150 nan 0.000 0.402 181 K N 1.604 121.808 120.400 -0.326 0.000 2.422 181 K HA 0.696 5.018 4.320 0.004 0.000 0.251 181 K C -1.997 174.261 176.600 -0.569 0.000 0.933 181 K CA -0.442 55.703 56.287 -0.237 0.000 0.798 181 K CB 1.523 33.989 32.500 -0.056 0.000 1.238 181 K HN 0.699 nan 8.250 nan 0.000 0.428 182 Y N 0.972 121.285 120.300 0.021 0.000 2.536 182 Y HA 0.326 4.878 4.550 0.003 0.000 0.347 182 Y C 1.083 177.042 175.900 0.098 0.000 1.000 182 Y CA -0.926 57.216 58.100 0.070 0.000 1.051 182 Y CB 1.905 40.469 38.460 0.173 0.000 1.259 182 Y HN 0.649 nan 8.280 nan 0.000 0.468 183 R N 0.762 121.401 120.500 0.232 0.000 2.189 183 R HA 0.055 4.397 4.340 0.004 0.000 0.218 183 R C -0.231 176.175 176.300 0.176 0.000 1.074 183 R CA 1.048 57.244 56.100 0.161 0.000 0.991 183 R CB 0.214 30.582 30.300 0.113 0.000 0.883 183 R HN 0.501 nan 8.270 nan 0.000 0.457 184 S N -1.167 114.667 115.700 0.223 0.000 2.543 184 S HA 0.447 4.920 4.470 0.004 0.000 0.273 184 S C -1.787 172.960 174.600 0.245 0.000 1.152 184 S CA -0.912 57.401 58.200 0.188 0.000 0.910 184 S CB 1.028 64.296 63.200 0.114 0.000 1.105 184 S HN 0.166 nan 8.310 nan 0.000 0.465 185 F N 3.838 123.810 119.950 0.037 0.000 2.588 185 F HA 0.766 5.296 4.527 0.005 0.000 0.314 185 F C -1.179 174.595 175.800 -0.043 0.000 1.134 185 F CA -0.302 57.687 58.000 -0.017 0.000 0.961 185 F CB 1.528 40.541 39.000 0.022 0.000 1.239 185 F HN 0.836 nan 8.300 nan 0.000 0.448 186 K N 5.971 125.825 120.400 -0.910 0.000 2.557 186 K HA 0.621 4.944 4.320 0.004 0.000 0.257 186 K C -2.079 174.083 176.600 -0.732 0.000 0.933 186 K CA -0.820 55.046 56.287 -0.702 0.000 0.820 186 K CB 2.123 34.459 32.500 -0.273 0.000 1.330 186 K HN 0.663 nan 8.250 nan 0.000 0.432 187 V N 1.080 120.703 119.914 -0.486 0.000 2.483 187 V HA 0.858 4.980 4.120 0.004 0.000 0.295 187 V C 0.306 176.467 176.094 0.111 0.000 1.035 187 V CA -0.435 61.788 62.300 -0.128 0.000 0.896 187 V CB 1.006 32.856 31.823 0.044 0.000 0.986 187 V HN 0.918 nan 8.190 nan 0.000 0.447 188 A N 3.937 126.812 122.820 0.093 0.000 2.325 188 A HA 0.517 4.839 4.320 0.004 0.000 0.260 188 A C 0.354 177.804 177.584 -0.223 0.000 1.133 188 A CA 0.294 52.342 52.037 0.018 0.000 0.801 188 A CB -0.154 18.835 19.000 -0.018 0.000 1.092 188 A HN 1.229 nan 8.150 nan 0.000 0.504 189 D N -1.279 118.767 120.400 -0.589 0.000 2.414 189 D HA 0.118 4.761 4.640 0.004 0.000 0.251 189 D C 0.861 176.733 176.300 -0.712 0.000 1.252 189 D CA 0.152 53.683 54.000 -0.781 0.000 0.999 189 D CB 0.173 40.572 40.800 -0.668 0.000 1.093 189 D HN 0.674 nan 8.370 nan 0.000 0.515 190 E N -0.430 119.305 120.200 -0.774 0.000 2.097 190 E HA -0.302 4.050 4.350 0.004 0.000 0.196 190 E C 1.996 178.405 176.600 -0.318 0.000 1.000 190 E CA 1.573 57.512 56.400 -0.769 0.000 0.804 190 E CB -0.408 29.172 29.700 -0.200 0.000 0.740 190 E HN 0.533 nan 8.360 nan 0.000 0.454 191 A N 0.769 123.461 122.820 -0.213 0.000 1.948 191 A HA -0.224 4.099 4.320 0.004 0.000 0.220 191 A C 1.628 179.152 177.584 -0.100 0.000 1.177 191 A CA 1.754 53.721 52.037 -0.117 0.000 0.636 191 A CB -0.362 18.584 19.000 -0.090 0.000 0.815 191 A HN 0.338 nan 8.150 nan 0.000 0.449 192 E N -0.736 119.384 120.200 -0.134 0.000 2.405 192 E HA 0.178 4.531 4.350 0.004 0.000 0.214 192 E C -0.476 176.130 176.600 0.010 0.000 1.101 192 E CA -0.300 56.068 56.400 -0.054 0.000 1.254 192 E CB -0.056 29.619 29.700 -0.042 0.000 1.240 192 E HN 0.482 nan 8.360 nan 0.000 0.439 193 K N -0.389 120.027 120.400 0.027 0.000 3.048 193 K HA -0.260 4.062 4.320 0.004 0.000 0.274 193 K C -0.868 175.986 176.600 0.422 0.000 1.098 193 K CA 0.699 57.162 56.287 0.294 0.000 0.807 193 K CB -1.836 30.838 32.500 0.290 0.000 1.217 193 K HN 0.439 nan 8.250 nan 0.000 0.477 194 Y N -1.158 119.289 120.300 0.245 0.000 3.078 194 Y HA -0.297 4.256 4.550 0.005 0.000 0.202 194 Y C 0.744 176.812 175.900 0.281 0.000 1.322 194 Y CA 0.681 58.882 58.100 0.168 0.000 1.118 194 Y CB -2.138 36.365 38.460 0.072 0.000 1.343 194 Y HN 0.377 nan 8.280 nan 0.000 0.499 195 N N 0.977 119.846 118.700 0.281 0.000 2.357 195 N HA 0.066 4.808 4.740 0.004 0.000 0.257 195 N C 0.023 175.595 175.510 0.104 0.000 1.250 195 N CA -0.265 52.925 53.050 0.234 0.000 0.862 195 N CB 0.420 38.974 38.487 0.112 0.000 1.066 195 N HN 0.371 nan 8.380 nan 0.000 0.468 196 L N 5.346 126.541 121.223 -0.047 0.000 2.361 196 L HA 0.180 4.522 4.340 0.004 0.000 0.278 196 L C -0.906 175.781 176.870 -0.305 0.000 1.113 196 L CA -0.086 54.455 54.840 -0.498 0.000 0.849 196 L CB 0.767 42.139 42.059 -1.145 0.000 1.155 196 L HN 0.201 nan 8.230 nan 0.000 0.452 197 V N 6.981 126.698 119.914 -0.329 0.000 2.293 197 V HA 0.387 4.510 4.120 0.004 0.000 0.275 197 V C -0.248 175.728 176.094 -0.197 0.000 1.021 197 V CA -0.568 61.610 62.300 -0.204 0.000 0.815 197 V CB 0.990 32.727 31.823 -0.144 0.000 1.025 197 V HN 0.646 nan 8.190 nan 0.000 0.448 198 L N 4.635 125.789 121.223 -0.115 0.000 2.322 198 L HA 0.926 5.269 4.340 0.004 0.000 0.281 198 L C 0.693 177.595 176.870 0.053 0.000 1.014 198 L CA 0.454 55.277 54.840 -0.028 0.000 0.815 198 L CB 1.639 43.648 42.059 -0.083 0.000 1.247 198 L HN 0.631 nan 8.230 nan 0.000 0.421 199 G N 2.604 111.480 108.800 0.126 0.000 2.509 199 G HA2 0.576 4.538 3.960 0.004 0.000 0.269 199 G HA3 0.576 4.538 3.960 0.004 0.000 0.269 199 G C -0.755 174.291 174.900 0.244 0.000 1.416 199 G CA -0.319 44.872 45.100 0.152 0.000 1.052 199 G HN 0.954 nan 8.290 nan 0.000 0.542 200 A N -0.801 122.148 122.820 0.215 0.000 2.488 200 A HA 0.434 4.757 4.320 0.004 0.000 0.249 200 A C -0.129 177.646 177.584 0.318 0.000 1.083 200 A CA -0.451 51.733 52.037 0.244 0.000 0.768 200 A CB -0.233 18.860 19.000 0.156 0.000 1.017 200 A HN 0.715 nan 8.150 nan 0.000 0.496 201 F N 3.738 123.827 119.950 0.232 0.000 2.602 201 F HA 0.169 4.698 4.527 0.003 0.000 0.385 201 F C 0.994 176.765 175.800 -0.049 0.000 1.063 201 F CA 0.532 58.525 58.000 -0.011 0.000 1.233 201 F CB 0.587 39.591 39.000 0.006 0.000 1.067 201 F HN 0.297 nan 8.300 nan 0.000 0.564 202 V N 4.290 123.738 119.914 -0.776 0.000 2.490 202 V HA 0.101 4.223 4.120 0.004 0.000 0.238 202 V C 0.060 175.802 176.094 -0.587 0.000 1.056 202 V CA 1.437 63.458 62.300 -0.465 0.000 1.075 202 V CB -0.383 31.277 31.823 -0.273 0.000 0.746 202 V HN 0.880 nan 8.190 nan 0.000 0.479 203 E N -1.412 118.189 120.200 -0.999 0.000 2.432 203 E HA 0.569 4.921 4.350 0.004 0.000 0.279 203 E C -0.627 175.613 176.600 -0.600 0.000 1.099 203 E CA -0.461 55.622 56.400 -0.528 0.000 0.859 203 E CB 1.554 31.172 29.700 -0.136 0.000 1.402 203 E HN 0.465 nan 8.360 nan 0.000 0.451 204 G N 0.025 108.581 108.800 -0.407 0.000 2.196 204 G HA2 0.202 4.165 3.960 0.004 0.000 0.215 204 G HA3 0.202 4.165 3.960 0.004 0.000 0.215 204 G C 0.156 174.722 174.900 -0.556 0.000 1.640 204 G CA -0.135 44.439 45.100 -0.875 0.000 0.946 204 G HN 0.872 nan 8.290 nan 0.000 0.710 205 S N 0.385 115.580 115.700 -0.841 0.000 2.469 205 S HA 0.116 4.588 4.470 0.004 0.000 0.238 205 S C 2.337 176.829 174.600 -0.180 0.000 0.998 205 S CA 1.767 59.773 58.200 -0.324 0.000 0.957 205 S CB 0.211 63.304 63.200 -0.180 0.000 0.764 205 S HN 1.876 nan 8.310 nan 0.000 0.514 206 A N 1.340 124.022 122.820 -0.230 0.000 2.123 206 A HA 0.542 4.865 4.320 0.004 0.000 0.214 206 A C 1.434 179.131 177.584 0.188 0.000 1.152 206 A CA 0.539 52.524 52.037 -0.085 0.000 0.728 206 A CB -1.137 17.634 19.000 -0.382 0.000 0.814 206 A HN 1.573 nan 8.150 nan 0.000 0.464 207 G N -0.598 108.303 108.800 0.168 0.000 2.829 207 G HA2 -0.053 3.909 3.960 0.004 0.000 0.628 207 G HA3 -0.053 3.909 3.960 0.004 0.000 0.628 207 G C -0.813 174.287 174.900 0.333 0.000 1.412 207 G CA -0.061 45.146 45.100 0.178 0.000 0.864 207 G HN 0.523 nan 8.290 nan 0.000 0.544 208 D N -0.521 119.817 120.400 -0.104 0.000 2.249 208 D HA 0.638 5.281 4.640 0.004 0.000 0.246 208 D C 0.647 176.903 176.300 -0.074 0.000 1.114 208 D CA 0.178 54.132 54.000 -0.077 0.000 0.854 208 D CB 0.978 41.406 40.800 -0.620 0.000 1.132 208 D HN 0.443 nan 8.370 nan 0.000 0.461 209 S N 3.213 118.796 115.700 -0.196 0.000 3.025 209 S HA 0.138 4.610 4.470 0.004 0.000 0.251 209 S C 0.333 174.776 174.600 -0.261 0.000 0.954 209 S CA -0.391 57.453 58.200 -0.593 0.000 1.092 209 S CB 0.365 62.686 63.200 -1.464 0.000 1.079 209 S HN 0.452 nan 8.310 nan 0.000 0.543 210 L N 0.361 121.673 121.223 0.148 0.000 3.017 210 L HA 0.357 4.700 4.340 0.004 0.000 0.265 210 L C 1.790 178.793 176.870 0.222 0.000 1.128 210 L CA 1.036 56.020 54.840 0.241 0.000 0.984 210 L CB -0.321 41.798 42.059 0.099 0.000 1.464 210 L HN 0.152 nan 8.230 nan 0.000 0.556 211 T N -0.327 114.401 114.554 0.290 0.000 2.788 211 T HA -0.122 4.230 4.350 0.004 0.000 0.268 211 T C 1.565 176.357 174.700 0.154 0.000 1.044 211 T CA 1.704 63.936 62.100 0.221 0.000 1.139 211 T CB -0.372 68.645 68.868 0.249 0.000 0.867 211 T HN 0.157 nan 8.240 nan 0.000 0.454 212 F N 1.082 121.045 119.950 0.022 0.000 2.287 212 F HA -0.129 4.402 4.527 0.005 0.000 0.301 212 F C 2.312 178.031 175.800 -0.135 0.000 1.069 212 F CA 0.992 58.948 58.000 -0.072 0.000 1.372 212 F CB -0.326 38.593 39.000 -0.135 0.000 1.056 212 F HN 0.368 nan 8.300 nan 0.000 0.523 213 H N -1.768 117.443 119.070 0.235 0.000 2.551 213 H HA 0.115 4.674 4.556 0.004 0.000 0.271 213 H C 0.552 175.906 175.328 0.043 0.000 0.984 213 H CA -0.173 55.985 56.048 0.182 0.000 1.164 213 H CB -0.231 29.673 29.762 0.236 0.000 1.437 213 H HN 0.040 nan 8.280 nan 0.000 0.550 214 N N 2.074 120.824 118.700 0.084 0.000 2.407 214 N HA -0.142 4.600 4.740 0.004 0.000 0.250 214 N C 0.547 176.062 175.510 0.010 0.000 1.236 214 N CA 0.574 53.622 53.050 -0.002 0.000 0.879 214 N CB 0.147 38.635 38.487 0.002 0.000 1.088 214 N HN 0.194 nan 8.380 nan 0.000 0.450 215 N N 0.542 119.228 118.700 -0.023 0.000 2.754 215 N HA -0.213 4.530 4.740 0.004 0.000 0.248 215 N C -1.466 174.086 175.510 0.071 0.000 1.093 215 N CA 0.873 53.931 53.050 0.012 0.000 0.699 215 N CB -0.898 37.597 38.487 0.014 0.000 1.016 215 N HN 0.668 nan 8.380 nan 0.000 0.552 216 Q N -0.555 119.313 119.800 0.114 0.000 2.413 216 Q HA 0.500 4.842 4.340 0.004 0.000 0.276 216 Q C -0.582 175.637 176.000 0.364 0.000 1.099 216 Q CA -0.800 55.139 55.803 0.227 0.000 0.814 216 Q CB 1.750 30.663 28.738 0.291 0.000 1.379 216 Q HN 0.186 nan 8.270 nan 0.000 0.436 217 S N 0.885 116.801 115.700 0.361 0.000 2.584 217 S HA 0.314 4.787 4.470 0.004 0.000 0.273 217 S C -0.521 174.366 174.600 0.478 0.000 1.311 217 S CA -0.508 57.952 58.200 0.433 0.000 1.034 217 S CB 0.285 63.666 63.200 0.301 0.000 0.939 217 S HN 0.383 nan 8.310 nan 0.000 0.513 218 F N 2.427 122.539 119.950 0.269 0.000 2.518 218 F HA 0.291 4.820 4.527 0.003 0.000 0.359 218 F C 0.430 176.317 175.800 0.145 0.000 1.118 218 F CA 0.265 58.168 58.000 -0.162 0.000 1.287 218 F CB 0.383 39.205 39.000 -0.297 0.000 1.132 218 F HN 0.384 nan 8.300 nan 0.000 0.587 219 S N 2.779 118.111 115.700 -0.614 0.000 2.547 219 S HA 0.553 5.026 4.470 0.004 0.000 0.281 219 S C -0.367 173.967 174.600 -0.444 0.000 1.118 219 S CA -0.753 57.335 58.200 -0.187 0.000 0.947 219 S CB 1.739 64.980 63.200 0.068 0.000 1.053 219 S HN 0.793 nan 8.310 nan 0.000 0.482 220 T N -0.969 113.551 114.554 -0.057 0.000 2.889 220 T HA 0.443 4.795 4.350 0.004 0.000 0.278 220 T C 1.132 175.830 174.700 -0.005 0.000 0.995 220 T CA -0.968 61.070 62.100 -0.103 0.000 0.966 220 T CB 0.768 69.683 68.868 0.077 0.000 1.237 220 T HN 0.616 nan 8.240 nan 0.000 0.591 221 K N 0.156 120.516 120.400 -0.067 0.000 2.283 221 K HA -0.081 4.242 4.320 0.004 0.000 0.202 221 K C 0.662 177.241 176.600 -0.036 0.000 1.048 221 K CA 1.517 57.758 56.287 -0.077 0.000 0.948 221 K CB -0.251 32.039 32.500 -0.351 0.000 0.742 221 K HN 0.698 nan 8.250 nan 0.000 0.458 222 D N -0.089 120.307 120.400 -0.006 0.000 2.431 222 D HA 0.009 4.652 4.640 0.004 0.000 0.213 222 D C -0.152 176.151 176.300 0.005 0.000 1.130 222 D CA -0.132 53.871 54.000 0.005 0.000 0.834 222 D CB 0.348 41.157 40.800 0.015 0.000 0.985 222 D HN 0.169 nan 8.370 nan 0.000 0.504 223 Q N 1.097 120.916 119.800 0.032 0.000 2.878 223 Q HA 0.136 4.478 4.340 0.004 0.000 0.232 223 Q C -1.791 174.216 176.000 0.012 0.000 0.893 223 Q CA -0.460 55.316 55.803 -0.045 0.000 0.742 223 Q CB 1.587 30.190 28.738 -0.226 0.000 1.354 223 Q HN 0.058 nan 8.270 nan 0.000 0.466 224 D N 1.708 122.111 120.400 0.006 0.000 2.347 224 D HA 0.122 4.764 4.640 0.004 0.000 0.235 224 D C -0.115 176.211 176.300 0.043 0.000 1.149 224 D CA -0.053 53.974 54.000 0.046 0.000 0.850 224 D CB 0.683 41.507 40.800 0.041 0.000 1.061 224 D HN 0.252 nan 8.370 nan 0.000 0.487 225 N N 3.445 122.197 118.700 0.087 0.000 2.365 225 N HA 0.107 4.849 4.740 0.004 0.000 0.257 225 N C -0.697 174.896 175.510 0.137 0.000 1.287 225 N CA -0.351 52.754 53.050 0.092 0.000 0.882 225 N CB 0.457 39.003 38.487 0.099 0.000 1.250 225 N HN 0.582 nan 8.380 nan 0.000 0.507 226 D N -0.452 120.041 120.400 0.154 0.000 2.469 226 D HA 0.188 4.830 4.640 0.004 0.000 0.278 226 D C 0.931 177.317 176.300 0.143 0.000 1.231 226 D CA -0.444 53.672 54.000 0.193 0.000 1.075 226 D CB 0.738 41.685 40.800 0.245 0.000 1.121 226 D HN -0.078 nan 8.370 nan 0.000 0.571 227 L N -1.010 120.302 121.223 0.147 0.000 2.910 227 L HA 0.269 4.611 4.340 0.004 0.000 0.252 227 L C 0.661 177.586 176.870 0.093 0.000 1.195 227 L CA -0.395 54.509 54.840 0.108 0.000 1.003 227 L CB -0.716 41.406 42.059 0.104 0.000 1.328 227 L HN 0.415 nan 8.230 nan 0.000 0.540 228 N N -0.223 118.537 118.700 0.099 0.000 2.466 228 N HA 0.062 4.804 4.740 0.004 0.000 0.294 228 N C 0.764 176.311 175.510 0.062 0.000 1.129 228 N CA -0.055 53.045 53.050 0.082 0.000 0.931 228 N CB 2.288 40.835 38.487 0.100 0.000 1.193 228 N HN -0.193 nan 8.380 nan 0.000 0.500 229 T N 0.959 115.541 114.554 0.047 0.000 2.951 229 T HA 0.094 4.447 4.350 0.004 0.000 0.268 229 T C 0.901 175.617 174.700 0.027 0.000 1.073 229 T CA 1.276 63.396 62.100 0.032 0.000 1.134 229 T CB -0.344 68.537 68.868 0.023 0.000 0.884 229 T HN 0.665 nan 8.240 nan 0.000 0.479 230 G N 0.569 109.387 108.800 0.029 0.000 2.773 230 G HA2 0.337 4.299 3.960 0.004 0.000 0.186 230 G HA3 0.337 4.299 3.960 0.004 0.000 0.186 230 G C -0.546 174.370 174.900 0.026 0.000 1.411 230 G CA -0.501 44.610 45.100 0.017 0.000 1.054 230 G HN 0.330 nan 8.290 nan 0.000 0.579 231 N N -0.511 118.197 118.700 0.013 0.000 2.569 231 N HA 0.169 4.911 4.740 0.004 0.000 0.254 231 N C 1.035 176.542 175.510 -0.005 0.000 1.004 231 N CA -0.563 52.497 53.050 0.017 0.000 0.904 231 N CB 1.002 39.500 38.487 0.019 0.000 1.165 231 N HN 0.279 nan 8.380 nan 0.000 0.513 232 c N 1.781 120.367 118.600 -0.023 0.000 2.413 232 c HA -0.080 4.493 4.570 0.004 0.000 0.277 232 c C 2.641 176.548 174.090 -0.306 0.000 1.265 232 c CA 1.015 57.280 56.329 -0.107 0.000 1.752 232 c CB -1.333 40.914 42.510 -0.439 0.000 1.998 232 c HN 0.814 nan 8.230 nan 0.000 0.489 233 A N 0.652 123.344 122.820 -0.213 0.000 1.908 233 A HA -0.106 4.216 4.320 0.004 0.000 0.218 233 A C 2.299 179.996 177.584 0.189 0.000 1.181 233 A CA 2.371 54.463 52.037 0.091 0.000 0.627 233 A CB -0.648 18.463 19.000 0.184 0.000 0.818 233 A HN 0.403 nan 8.150 nan 0.000 0.445 234 V N -0.542 119.440 119.914 0.113 0.000 2.346 234 V HA -0.191 3.932 4.120 0.004 0.000 0.244 234 V C 2.603 178.660 176.094 -0.062 0.000 1.037 234 V CA 1.675 64.047 62.300 0.121 0.000 1.029 234 V CB -0.609 31.263 31.823 0.082 0.000 0.663 234 V HN 0.459 nan 8.190 nan 0.000 0.454 235 M N -0.576 118.918 119.600 -0.176 0.000 2.159 235 M HA -0.061 4.422 4.480 0.004 0.000 0.263 235 M C 1.686 177.550 176.300 -0.727 0.000 1.063 235 M CA 1.901 56.904 55.300 -0.496 0.000 1.110 235 M CB -0.881 31.308 32.600 -0.686 0.000 1.374 235 M HN 0.409 nan 8.290 nan 0.000 0.411 236 F N -0.532 119.355 119.950 -0.105 0.000 2.688 236 F HA 0.254 4.783 4.527 0.003 0.000 0.310 236 F C 0.286 176.053 175.800 -0.055 0.000 1.098 236 F CA -0.537 57.427 58.000 -0.061 0.000 1.228 236 F CB -0.248 38.759 39.000 0.012 0.000 1.042 236 F HN 0.138 nan 8.300 nan 0.000 0.557 237 Q N 0.928 120.738 119.800 0.018 0.000 2.454 237 Q HA -0.114 4.229 4.340 0.004 0.000 0.341 237 Q C 0.398 176.469 176.000 0.119 0.000 1.437 237 Q CA 0.619 56.323 55.803 -0.164 0.000 0.935 237 Q CB -1.564 26.915 28.738 -0.433 0.000 1.164 237 Q HN 0.703 nan 8.270 nan 0.000 0.373 238 G N -1.123 107.915 108.800 0.398 0.000 2.604 238 G HA2 0.852 4.814 3.960 0.004 0.000 0.242 238 G HA3 0.852 4.814 3.960 0.004 0.000 0.242 238 G C -1.825 173.240 174.900 0.275 0.000 1.208 238 G CA -0.088 45.249 45.100 0.394 0.000 0.912 238 G HN 0.773 nan 8.290 nan 0.000 0.502 239 A N -1.270 121.565 122.820 0.026 0.000 2.517 239 A HA 0.802 5.124 4.320 0.004 0.000 0.297 239 A C -1.455 175.784 177.584 -0.575 0.000 1.050 239 A CA -0.244 51.479 52.037 -0.523 0.000 0.694 239 A CB 1.190 19.493 19.000 -1.161 0.000 1.277 239 A HN 1.557 nan 8.150 nan 0.000 0.400 240 W N 1.574 121.972 121.300 -1.502 0.000 2.988 240 W HA 0.241 4.905 4.660 0.006 0.000 0.379 240 W C -1.475 174.366 176.519 -1.129 0.000 1.002 240 W CA -0.648 55.959 57.345 -1.231 0.000 1.053 240 W CB 0.543 29.296 29.460 -1.179 0.000 1.492 240 W HN 0.750 nan 8.180 nan 0.000 0.554 241 W N 4.092 125.054 121.300 -0.563 0.000 1.603 241 W HA 0.183 4.846 4.660 0.003 0.000 0.392 241 W C -0.498 176.129 176.519 0.180 0.000 0.661 241 W CA -0.371 56.881 57.345 -0.155 0.000 2.021 241 W CB -1.012 28.377 29.460 -0.119 0.000 1.759 241 W HN 0.027 nan 8.180 nan 0.000 0.334 242 Y N 1.707 122.242 120.300 0.391 0.000 2.683 242 Y HA -0.131 4.421 4.550 0.003 0.000 0.340 242 Y C 1.400 177.520 175.900 0.367 0.000 1.245 242 Y CA 0.827 59.182 58.100 0.426 0.000 1.485 242 Y CB 0.698 39.307 38.460 0.248 0.000 1.328 242 Y HN 0.159 nan 8.280 nan 0.000 0.603 243 K N 0.933 121.631 120.400 0.497 0.000 3.857 243 K HA 0.170 4.493 4.320 0.004 0.000 0.259 243 K C -0.244 176.470 176.600 0.190 0.000 1.373 243 K CA 0.107 56.560 56.287 0.275 0.000 1.484 243 K CB 0.478 33.081 32.500 0.172 0.000 2.418 243 K HN 0.544 nan 8.250 nan 0.000 0.500 244 N N 0.389 119.166 118.700 0.128 0.000 2.664 244 N HA 0.238 4.980 4.740 0.004 0.000 0.287 244 N C -0.714 174.809 175.510 0.022 0.000 1.869 244 N CA -0.287 52.812 53.050 0.082 0.000 0.832 244 N CB 0.176 38.708 38.487 0.075 0.000 1.293 244 N HN 0.380 nan 8.380 nan 0.000 0.498 245 c N -0.655 117.899 118.600 -0.075 0.000 2.378 245 c HA 0.330 4.902 4.570 0.004 0.000 0.389 245 c C 0.403 174.600 174.090 0.179 0.000 1.394 245 c CA 0.050 56.369 56.329 -0.017 0.000 2.275 245 c CB -0.345 42.041 42.510 -0.208 0.000 2.567 245 c HN 0.700 nan 8.230 nan 0.000 0.556 246 H N -1.340 117.730 119.070 0.000 0.000 3.008 246 H HA 0.341 4.899 4.556 0.003 0.000 0.354 246 H C -0.261 175.172 175.328 0.175 0.000 1.252 246 H CA 0.362 56.585 56.048 0.292 0.000 1.117 246 H CB 1.160 31.123 29.762 0.334 0.000 1.857 246 H HN 0.094 nan 8.280 nan 0.000 0.547 247 T N -1.094 113.807 114.554 0.578 0.000 2.975 247 T HA 0.230 4.582 4.350 0.004 0.000 0.257 247 T C 0.190 175.002 174.700 0.186 0.000 1.003 247 T CA 0.403 62.635 62.100 0.221 0.000 0.932 247 T CB -0.187 68.536 68.868 -0.241 0.000 1.087 247 T HN 0.668 nan 8.240 nan 0.000 0.512 248 S N 0.781 116.650 115.700 0.282 0.000 2.564 248 S HA 0.717 5.190 4.470 0.004 0.000 0.274 248 S C -1.040 172.986 174.600 -0.957 0.000 1.124 248 S CA -0.851 57.202 58.200 -0.245 0.000 0.869 248 S CB 1.848 64.910 63.200 -0.230 0.000 1.105 248 S HN 0.117 nan 8.310 nan 0.000 0.472 249 N N 0.815 118.896 118.700 -1.032 0.000 2.639 249 N HA 0.290 5.032 4.740 0.004 0.000 0.265 249 N C -0.299 174.737 175.510 -0.790 0.000 1.689 249 N CA -0.234 52.111 53.050 -1.175 0.000 0.813 249 N CB 0.040 37.949 38.487 -0.965 0.000 1.353 249 N HN 0.475 nan 8.380 nan 0.000 0.510 250 L N 0.099 120.679 121.223 -1.071 0.000 2.376 250 L HA 0.185 4.527 4.340 0.004 0.000 0.219 250 L C 1.016 177.782 176.870 -0.173 0.000 1.133 250 L CA 0.945 55.544 54.840 -0.401 0.000 0.816 250 L CB -0.280 41.708 42.059 -0.119 0.000 0.933 250 L HN 0.353 nan 8.230 nan 0.000 0.449 251 N N -0.085 118.559 118.700 -0.093 0.000 2.346 251 N HA 0.135 4.877 4.740 0.004 0.000 0.225 251 N C 0.776 176.368 175.510 0.137 0.000 1.144 251 N CA 0.268 53.408 53.050 0.150 0.000 0.837 251 N CB 0.181 38.915 38.487 0.412 0.000 1.069 251 N HN 0.227 nan 8.380 nan 0.000 0.487 252 G N -0.155 108.636 108.800 -0.016 0.000 2.563 252 G HA2 0.286 4.248 3.960 0.004 0.000 0.283 252 G HA3 0.286 4.248 3.960 0.004 0.000 0.283 252 G C 0.092 175.020 174.900 0.046 0.000 1.309 252 G CA -0.595 44.516 45.100 0.018 0.000 1.022 252 G HN 0.141 nan 8.290 nan 0.000 0.501 253 R N -1.148 119.355 120.500 0.005 0.000 2.537 253 R HA 0.007 4.349 4.340 0.004 0.000 0.280 253 R C -0.731 175.581 176.300 0.019 0.000 1.058 253 R CA -0.142 55.970 56.100 0.019 0.000 1.057 253 R CB 0.489 30.753 30.300 -0.062 0.000 0.973 253 R HN 0.519 nan 8.270 nan 0.000 0.438 254 Y N 4.269 124.561 120.300 -0.014 0.000 2.518 254 Y HA 0.004 4.553 4.550 -0.001 0.000 0.337 254 Y C 0.727 176.613 175.900 -0.024 0.000 1.261 254 Y CA 0.197 58.297 58.100 0.000 0.000 1.856 254 Y CB -0.160 38.327 38.460 0.045 0.000 1.798 254 Y HN 0.552 nan 8.280 nan 0.000 0.440 255 L N 3.078 124.198 121.223 -0.172 0.000 2.599 255 L HA 0.097 4.439 4.340 0.004 0.000 0.230 255 L C 0.630 177.384 176.870 -0.192 0.000 1.141 255 L CA 0.169 54.894 54.840 -0.191 0.000 0.877 255 L CB -0.253 41.554 42.059 -0.419 0.000 1.009 255 L HN 0.490 nan 8.230 nan 0.000 0.447 256 R N 0.570 120.901 120.500 -0.282 0.000 2.823 256 R HA -0.131 4.212 4.340 0.004 0.000 0.294 256 R C 0.767 176.632 176.300 -0.726 0.000 0.952 256 R CA 0.229 56.097 56.100 -0.386 0.000 0.695 256 R CB -1.640 28.535 30.300 -0.208 0.000 1.795 256 R HN 0.589 nan 8.270 nan 0.000 0.468 257 G N 0.151 108.476 108.800 -0.792 0.000 2.531 257 G HA2 -0.391 3.572 3.960 0.004 0.000 0.274 257 G HA3 -0.391 3.572 3.960 0.004 0.000 0.274 257 G C -0.084 174.316 174.900 -0.833 0.000 1.159 257 G CA 0.022 44.411 45.100 -1.185 0.000 0.969 257 G HN 0.530 nan 8.290 nan 0.000 0.554 258 T N 2.051 116.297 114.554 -0.514 0.000 2.902 258 T HA 0.519 4.871 4.350 0.004 0.000 0.301 258 T C 0.179 174.797 174.700 -0.135 0.000 1.012 258 T CA 1.518 63.481 62.100 -0.228 0.000 1.151 258 T CB 0.334 69.148 68.868 -0.090 0.000 0.946 258 T HN 1.222 nan 8.240 nan 0.000 0.542 259 H N -1.073 117.935 119.070 -0.103 0.000 2.974 259 H HA 0.611 5.168 4.556 0.001 0.000 0.366 259 H C 0.800 176.125 175.328 -0.005 0.000 1.155 259 H CA -1.001 55.007 56.048 -0.068 0.000 1.186 259 H CB 0.961 30.673 29.762 -0.082 0.000 1.799 259 H HN 0.482 nan 8.280 nan 0.000 0.541 260 G N 1.124 109.985 108.800 0.102 0.000 2.494 260 G HA2 -0.038 3.925 3.960 0.004 0.000 0.216 260 G HA3 -0.038 3.925 3.960 0.004 0.000 0.216 260 G C 0.301 175.296 174.900 0.158 0.000 1.140 260 G CA 0.281 45.432 45.100 0.084 0.000 0.801 260 G HN 0.875 nan 8.290 nan 0.000 0.536 261 S N -0.087 115.738 115.700 0.209 0.000 2.549 261 S HA 0.315 4.787 4.470 0.004 0.000 0.286 261 S C -0.358 174.443 174.600 0.335 0.000 1.314 261 S CA -0.751 57.572 58.200 0.205 0.000 1.062 261 S CB 0.793 64.055 63.200 0.103 0.000 0.865 261 S HN 0.152 nan 8.310 nan 0.000 0.498 262 F N 3.811 123.831 119.950 0.117 0.000 2.444 262 F HA 0.481 5.010 4.527 0.003 0.000 0.360 262 F C 1.103 177.047 175.800 0.240 0.000 1.106 262 F CA 0.017 58.104 58.000 0.146 0.000 1.170 262 F CB -0.078 38.952 39.000 0.050 0.000 1.113 262 F HN 1.174 nan 8.300 nan 0.000 0.521 263 A N 4.102 126.756 122.820 -0.277 0.000 2.816 263 A HA -0.347 3.975 4.320 0.004 0.000 0.270 263 A C 1.180 178.941 177.584 0.295 0.000 1.413 263 A CA 1.400 53.342 52.037 -0.158 0.000 0.866 263 A CB -2.616 15.781 19.000 -1.006 0.000 1.032 263 A HN 0.936 nan 8.150 nan 0.000 0.642 264 N N 0.035 118.840 118.700 0.176 0.000 2.270 264 N HA 0.310 5.053 4.740 0.004 0.000 0.198 264 N C 0.638 176.106 175.510 -0.069 0.000 1.117 264 N CA 0.928 54.035 53.050 0.095 0.000 0.845 264 N CB -0.211 38.263 38.487 -0.022 0.000 0.980 264 N HN 0.802 nan 8.380 nan 0.000 0.486 265 G N 0.309 109.037 108.800 -0.120 0.000 2.642 265 G HA2 0.544 4.506 3.960 0.004 0.000 0.291 265 G HA3 0.544 4.506 3.960 0.004 0.000 0.291 265 G C -0.310 174.551 174.900 -0.065 0.000 1.345 265 G CA -0.918 44.061 45.100 -0.202 0.000 1.043 265 G HN 0.189 nan 8.290 nan 0.000 0.528 266 I N 2.219 122.759 120.570 -0.051 0.000 2.349 266 I HA 0.077 4.249 4.170 0.004 0.000 0.302 266 I C -0.366 175.845 176.117 0.156 0.000 1.180 266 I CA -0.188 61.109 61.300 -0.005 0.000 1.405 266 I CB -0.688 37.304 38.000 -0.014 0.000 1.474 266 I HN 0.106 nan 8.210 nan 0.000 0.632 267 N N 5.420 124.182 118.700 0.103 0.000 2.361 267 N HA 0.332 5.075 4.740 0.004 0.000 0.302 267 N C -1.271 174.407 175.510 0.280 0.000 1.074 267 N CA -0.473 52.713 53.050 0.225 0.000 0.850 267 N CB 2.541 41.153 38.487 0.209 0.000 1.228 267 N HN 0.529 nan 8.380 nan 0.000 0.491 268 W N 3.676 125.081 121.300 0.175 0.000 2.563 268 W HA 0.200 4.862 4.660 0.003 0.000 0.301 268 W C 0.829 177.358 176.519 0.016 0.000 1.006 268 W CA -0.574 56.834 57.345 0.106 0.000 1.382 268 W CB 0.920 30.464 29.460 0.141 0.000 1.262 268 W HN 0.688 nan 8.180 nan 0.000 0.403 269 K N 1.625 121.877 120.400 -0.247 0.000 2.044 269 K HA -0.212 4.111 4.320 0.004 0.000 0.210 269 K C 1.842 178.317 176.600 -0.208 0.000 1.049 269 K CA 2.491 58.543 56.287 -0.392 0.000 0.927 269 K CB -0.067 32.014 32.500 -0.698 0.000 0.713 269 K HN 0.368 nan 8.250 nan 0.000 0.443 270 S N -1.037 114.551 115.700 -0.186 0.000 2.507 270 S HA -0.027 4.446 4.470 0.004 0.000 0.235 270 S C 1.698 176.398 174.600 0.166 0.000 0.988 270 S CA 0.719 58.902 58.200 -0.029 0.000 0.944 270 S CB 0.056 63.238 63.200 -0.029 0.000 0.762 270 S HN 0.472 nan 8.310 nan 0.000 0.526 271 G N 1.391 110.411 108.800 0.367 0.000 2.688 271 G HA2 0.272 4.235 3.960 0.004 0.000 0.214 271 G HA3 0.272 4.235 3.960 0.004 0.000 0.214 271 G C 1.260 176.251 174.900 0.151 0.000 1.211 271 G CA -0.147 45.165 45.100 0.353 0.000 0.853 271 G HN 0.483 nan 8.290 nan 0.000 0.591 272 K N -0.679 119.797 120.400 0.128 0.000 2.521 272 K HA 0.396 4.719 4.320 0.004 0.000 0.213 272 K C 0.592 177.144 176.600 -0.081 0.000 1.223 272 K CA 0.380 56.602 56.287 -0.107 0.000 1.013 272 K CB 2.073 34.311 32.500 -0.437 0.000 1.017 272 K HN 0.607 nan 8.250 nan 0.000 0.591 273 G N 0.795 109.556 108.800 -0.066 0.000 2.685 273 G HA2 -0.275 3.687 3.960 0.004 0.000 0.387 273 G HA3 -0.275 3.687 3.960 0.004 0.000 0.387 273 G C -0.376 174.439 174.900 -0.142 0.000 1.324 273 G CA -0.681 44.301 45.100 -0.195 0.000 0.878 273 G HN 0.106 nan 8.290 nan 0.000 0.527 274 Y N 1.080 121.353 120.300 -0.046 0.000 2.519 274 Y HA 0.210 4.762 4.550 0.003 0.000 0.311 274 Y C 2.148 177.957 175.900 -0.153 0.000 1.207 274 Y CA 0.675 58.689 58.100 -0.144 0.000 1.289 274 Y CB 0.146 38.371 38.460 -0.392 0.000 1.059 274 Y HN 0.425 nan 8.280 nan 0.000 0.507 275 N N -1.736 116.895 118.700 -0.114 0.000 2.116 275 N HA -0.004 4.739 4.740 0.004 0.000 0.230 275 N C -1.217 173.891 175.510 -0.670 0.000 1.326 275 N CA 0.073 52.794 53.050 -0.547 0.000 0.867 275 N CB 0.717 39.076 38.487 -0.213 0.000 1.174 275 N HN 0.219 nan 8.380 nan 0.000 0.506 276 Y N 1.243 121.320 120.300 -0.373 0.000 2.326 276 Y HA 0.360 4.912 4.550 0.003 0.000 0.329 276 Y C -0.578 175.290 175.900 -0.053 0.000 0.973 276 Y CA -0.754 57.214 58.100 -0.219 0.000 1.162 276 Y CB 1.388 39.688 38.460 -0.267 0.000 1.147 276 Y HN -0.202 nan 8.280 nan 0.000 0.456 277 S N 5.929 121.509 115.700 -0.200 0.000 2.438 277 S HA 0.420 4.893 4.470 0.004 0.000 0.293 277 S C -0.968 173.523 174.600 -0.182 0.000 1.141 277 S CA -0.323 57.815 58.200 -0.104 0.000 1.080 277 S CB 0.093 63.200 63.200 -0.154 0.000 0.978 277 S HN 0.596 nan 8.310 nan 0.000 0.479 278 Y N 3.380 123.686 120.300 0.010 0.000 2.357 278 Y HA 0.201 4.754 4.550 0.006 0.000 0.340 278 Y C 1.697 177.463 175.900 -0.223 0.000 1.260 278 Y CA 0.160 58.286 58.100 0.043 0.000 1.425 278 Y CB 0.661 39.134 38.460 0.022 0.000 1.326 278 Y HN 0.724 nan 8.280 nan 0.000 0.580 279 K N 0.428 120.645 120.400 -0.305 0.000 2.076 279 K HA 0.067 4.389 4.320 0.004 0.000 0.204 279 K C -0.465 176.057 176.600 -0.129 0.000 1.051 279 K CA 0.860 56.748 56.287 -0.664 0.000 0.949 279 K CB 0.151 31.931 32.500 -1.200 0.000 0.726 279 K HN 0.419 nan 8.250 nan 0.000 0.443 280 V N 0.331 120.204 119.914 -0.069 0.000 2.680 280 V HA 0.345 4.468 4.120 0.004 0.000 0.309 280 V C -0.885 175.159 176.094 -0.084 0.000 1.052 280 V CA -0.896 61.382 62.300 -0.037 0.000 0.908 280 V CB 1.643 33.436 31.823 -0.051 0.000 1.001 280 V HN 0.168 nan 8.190 nan 0.000 0.431 281 S N 3.184 118.817 115.700 -0.111 0.000 2.614 281 S HA 0.599 5.072 4.470 0.004 0.000 0.275 281 S C -1.271 173.202 174.600 -0.212 0.000 1.161 281 S CA -0.582 57.504 58.200 -0.191 0.000 0.969 281 S CB 1.351 64.457 63.200 -0.155 0.000 1.059 281 S HN 0.817 nan 8.310 nan 0.000 0.482 282 E N 3.812 123.855 120.200 -0.261 0.000 2.246 282 E HA 0.415 4.767 4.350 0.004 0.000 0.266 282 E C -1.113 175.261 176.600 -0.375 0.000 0.880 282 E CA -0.465 55.750 56.400 -0.309 0.000 0.762 282 E CB 2.102 31.637 29.700 -0.276 0.000 1.180 282 E HN 0.615 nan 8.360 nan 0.000 0.416 283 M N 3.699 122.990 119.600 -0.514 0.000 2.227 283 M HA 0.414 4.897 4.480 0.004 0.000 0.335 283 M C -0.437 175.312 176.300 -0.919 0.000 1.053 283 M CA -0.521 54.343 55.300 -0.726 0.000 0.973 283 M CB 1.287 33.343 32.600 -0.907 0.000 1.623 283 M HN 0.337 nan 8.290 nan 0.000 0.434 284 K N 1.654 121.758 120.400 -0.492 0.000 2.509 284 K HA 0.890 5.212 4.320 0.004 0.000 0.266 284 K C -1.350 175.370 176.600 0.201 0.000 0.987 284 K CA -1.003 55.209 56.287 -0.125 0.000 0.868 284 K CB 2.276 34.708 32.500 -0.113 0.000 1.421 284 K HN 0.539 nan 8.250 nan 0.000 0.444 285 V N -2.093 118.063 119.914 0.403 0.000 3.078 285 V HA 0.804 4.927 4.120 0.004 0.000 0.311 285 V C -1.133 175.149 176.094 0.314 0.000 1.138 285 V CA -1.053 61.507 62.300 0.433 0.000 1.007 285 V CB 1.717 33.729 31.823 0.316 0.000 1.045 285 V HN 1.092 nan 8.190 nan 0.000 0.432 286 R N 1.126 121.674 120.500 0.081 0.000 2.710 286 R HA 0.700 5.043 4.340 0.004 0.000 0.270 286 R C -3.320 172.885 176.300 -0.158 0.000 1.021 286 R CA -1.868 54.099 56.100 -0.221 0.000 0.889 286 R CB 1.673 31.528 30.300 -0.742 0.000 1.243 286 R HN 0.463 nan 8.270 nan 0.000 0.464 287 P HA -0.033 nan 4.420 nan 0.000 0.258 287 P C -0.415 176.818 177.300 -0.112 0.000 1.172 287 P CA 0.511 63.551 63.100 -0.100 0.000 0.762 287 P CB 0.616 32.253 31.700 -0.105 0.000 0.764 288 A N 0.000 122.790 122.820 -0.051 0.000 2.254 288 A HA 0.000 4.322 4.320 0.004 0.000 0.244 288 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 288 A CB 0.000 19.013 19.000 0.021 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486