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 2j3g_1_D DATA FIRST_RESID 72 DATA SEQUENCE PcLTGPRTcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.295 177.300 -0.009 0.000 1.155 72 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 72 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 73 c N 1.277 119.877 118.600 0.001 0.000 2.637 73 c HA 0.523 5.094 4.570 0.000 0.000 0.418 73 c C 2.063 176.135 174.090 -0.030 0.000 1.319 73 c CA 0.324 56.645 56.329 -0.013 0.000 1.949 73 c CB -0.677 41.838 42.510 0.007 0.000 2.639 73 c HN 0.677 nan 8.230 nan 0.000 0.594 74 L N 4.783 125.976 121.223 -0.049 0.000 2.607 74 L HA 0.247 4.587 4.340 0.000 0.000 0.228 74 L C 1.923 178.748 176.870 -0.074 0.000 1.123 74 L CA 1.294 56.104 54.840 -0.050 0.000 0.890 74 L CB -1.597 40.437 42.059 -0.042 0.000 1.103 74 L HN 0.968 nan 8.230 nan 0.000 0.468 75 T N -0.713 113.768 114.554 -0.122 0.000 2.837 75 T HA 0.418 4.768 4.350 0.000 0.000 0.242 75 T C 1.230 175.823 174.700 -0.179 0.000 1.044 75 T CA 1.086 63.075 62.100 -0.185 0.000 1.202 75 T CB -0.009 68.667 68.868 -0.321 0.000 0.905 75 T HN 0.693 nan 8.240 nan 0.000 0.413 76 G N 1.437 110.091 108.800 -0.242 0.000 3.107 76 G HA2 0.595 4.555 3.960 0.000 0.000 0.232 76 G HA3 0.595 4.555 3.960 0.000 0.000 0.232 76 G C -2.743 172.232 174.900 0.125 0.000 1.339 76 G CA -1.089 43.989 45.100 -0.037 0.000 1.033 76 G HN 0.164 nan 8.290 nan 0.000 0.567 77 P HA 0.311 nan 4.420 nan 0.000 0.276 77 P C -0.157 177.213 177.300 0.116 0.000 1.230 77 P CA -0.212 62.942 63.100 0.090 0.000 0.776 77 P CB 2.106 33.807 31.700 0.003 0.000 0.888 78 R N 0.709 121.235 120.500 0.043 0.000 2.223 78 R HA 0.125 4.465 4.340 0.000 0.000 0.198 78 R C 0.853 177.141 176.300 -0.020 0.000 0.984 78 R CA 0.862 56.980 56.100 0.030 0.000 1.018 78 R CB 0.165 30.470 30.300 0.008 0.000 0.945 78 R HN 0.672 nan 8.270 nan 0.000 0.479 79 T N -5.583 108.941 114.554 -0.049 0.000 2.792 79 T HA 0.148 4.499 4.350 0.000 0.000 0.303 79 T C 0.738 175.372 174.700 -0.110 0.000 1.310 79 T CA -0.986 61.069 62.100 -0.075 0.000 1.007 79 T CB 1.253 70.073 68.868 -0.080 0.000 1.335 79 T HN -0.058 nan 8.240 nan 0.000 0.504 80 c N 0.547 119.076 118.600 -0.118 0.000 2.419 80 c HA 0.049 4.619 4.570 0.000 0.000 0.281 80 c C 2.675 176.662 174.090 -0.172 0.000 1.336 80 c CA 0.973 57.209 56.329 -0.156 0.000 1.770 80 c CB -1.240 41.201 42.510 -0.114 0.000 1.929 80 c HN 1.061 nan 8.230 nan 0.000 0.509 81 K N 1.670 121.971 120.400 -0.165 0.000 2.063 81 K HA -0.139 4.182 4.320 0.000 0.000 0.208 81 K C 1.421 177.936 176.600 -0.141 0.000 1.048 81 K CA 1.824 58.007 56.287 -0.172 0.000 0.928 81 K CB -0.494 31.897 32.500 -0.182 0.000 0.713 81 K HN 0.368 nan 8.250 nan 0.000 0.442 82 D N 0.136 120.463 120.400 -0.121 0.000 2.104 82 D HA -0.155 4.485 4.640 0.000 0.000 0.194 82 D C 1.884 178.114 176.300 -0.117 0.000 0.994 82 D CA 1.231 55.172 54.000 -0.098 0.000 0.830 82 D CB -0.175 40.584 40.800 -0.068 0.000 0.959 82 D HN 0.186 nan 8.370 nan 0.000 0.452 83 L N 0.033 121.152 121.223 -0.174 0.000 2.083 83 L HA -0.161 4.179 4.340 0.000 0.000 0.209 83 L C 2.365 179.121 176.870 -0.189 0.000 1.083 83 L CA 0.431 55.127 54.840 -0.240 0.000 0.752 83 L CB -0.326 41.434 42.059 -0.497 0.000 0.899 83 L HN 0.085 nan 8.230 nan 0.000 0.433 84 L N -0.098 121.003 121.223 -0.204 0.000 2.042 84 L HA -0.239 4.101 4.340 0.000 0.000 0.210 84 L C 1.954 178.700 176.870 -0.206 0.000 1.076 84 L CA 1.930 56.645 54.840 -0.209 0.000 0.749 84 L CB -0.629 41.345 42.059 -0.142 0.000 0.893 84 L HN 0.204 nan 8.230 nan 0.000 0.432 85 D N -0.736 119.583 120.400 -0.134 0.000 2.178 85 D HA -0.110 4.530 4.640 0.000 0.000 0.202 85 D C 1.863 178.102 176.300 -0.101 0.000 0.974 85 D CA 0.647 54.590 54.000 -0.094 0.000 0.841 85 D CB -0.201 40.558 40.800 -0.068 0.000 0.953 85 D HN 0.156 nan 8.370 nan 0.000 0.478 86 R N 0.093 120.534 120.500 -0.098 0.000 2.328 86 R HA 0.106 4.446 4.340 0.000 0.000 0.206 86 R C 0.815 177.012 176.300 -0.171 0.000 0.990 86 R CA 0.412 56.471 56.100 -0.068 0.000 1.085 86 R CB -0.528 29.783 30.300 0.018 0.000 0.998 86 R HN 0.232 nan 8.270 nan 0.000 0.484 87 G N 0.875 109.452 108.800 -0.370 0.000 2.149 87 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 87 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 87 G C -0.617 173.681 174.900 -1.003 0.000 1.018 87 G CA 0.057 44.702 45.100 -0.759 0.000 0.728 87 G HN 0.496 nan 8.290 nan 0.000 0.508 88 H N -0.884 117.743 119.070 -0.739 0.000 2.690 88 H HA 0.551 5.108 4.556 0.001 0.000 0.289 88 H C 0.729 175.757 175.328 -0.500 0.000 1.089 88 H CA -0.455 55.306 56.048 -0.478 0.000 1.299 88 H CB 0.406 29.954 29.762 -0.356 0.000 1.405 88 H HN 0.209 nan 8.280 nan 0.000 0.463 89 F N 1.376 121.370 119.950 0.072 0.000 2.731 89 F HA 0.142 4.670 4.527 0.001 0.000 0.298 89 F C -0.073 175.763 175.800 0.060 0.000 1.106 89 F CA -0.246 57.779 58.000 0.043 0.000 1.329 89 F CB 0.605 39.614 39.000 0.014 0.000 1.100 89 F HN 0.304 nan 8.300 nan 0.000 0.592 90 L N 0.417 121.782 121.223 0.237 0.000 2.289 90 L HA 0.310 4.650 4.340 0.000 0.000 0.285 90 L C 0.545 177.521 176.870 0.176 0.000 1.049 90 L CA -0.483 54.467 54.840 0.184 0.000 0.804 90 L CB 1.142 43.300 42.059 0.165 0.000 1.195 90 L HN -0.167 nan 8.230 nan 0.000 0.428 91 S N 1.458 117.230 115.700 0.121 0.000 2.568 91 S HA 0.658 5.128 4.470 0.000 0.000 0.282 91 S C 0.419 175.067 174.600 0.079 0.000 1.338 91 S CA 0.322 58.574 58.200 0.086 0.000 1.045 91 S CB 0.663 63.885 63.200 0.036 0.000 0.873 91 S HN 0.996 nan 8.310 nan 0.000 0.516 92 G N 0.810 109.624 108.800 0.022 0.000 2.324 92 G HA2 0.279 4.239 3.960 0.000 0.000 0.293 92 G HA3 0.279 4.239 3.960 0.000 0.000 0.293 92 G C -2.188 172.587 174.900 -0.208 0.000 1.297 92 G CA -1.162 43.889 45.100 -0.082 0.000 0.853 92 G HN 0.575 nan 8.290 nan 0.000 0.535 93 W N 0.791 121.974 121.300 -0.195 0.000 2.345 93 W HA 0.679 5.339 4.660 0.000 0.000 0.308 93 W C 0.365 176.650 176.519 -0.389 0.000 1.273 93 W CA 0.299 57.522 57.345 -0.204 0.000 1.243 93 W CB 0.801 30.149 29.460 -0.187 0.000 1.260 93 W HN 0.563 nan 8.180 nan 0.000 0.509 94 H N -0.106 118.994 119.070 0.050 0.000 2.865 94 H HA 0.394 4.950 4.556 0.000 0.000 0.372 94 H C -0.212 175.073 175.328 -0.073 0.000 1.173 94 H CA -1.020 54.997 56.048 -0.050 0.000 1.147 94 H CB 1.975 31.636 29.762 -0.169 0.000 1.805 94 H HN 0.180 nan 8.280 nan 0.000 0.553 95 T N 2.365 116.918 114.554 -0.001 0.000 2.806 95 T HA 0.558 4.908 4.350 0.000 0.000 0.290 95 T C 0.039 174.553 174.700 -0.312 0.000 0.966 95 T CA -0.627 61.382 62.100 -0.151 0.000 1.060 95 T CB -0.240 68.523 68.868 -0.175 0.000 0.927 95 T HN 0.525 nan 8.240 nan 0.000 0.485 96 I N 1.620 121.958 120.570 -0.386 0.000 3.237 96 I HA 0.716 4.886 4.170 0.000 0.000 0.308 96 I C -1.516 174.158 176.117 -0.738 0.000 1.093 96 I CA -1.818 59.213 61.300 -0.447 0.000 1.001 96 I CB 1.793 39.683 38.000 -0.183 0.000 1.245 96 I HN 0.527 nan 8.210 nan 0.000 0.485 97 Y N 1.130 121.413 120.300 -0.027 0.000 2.361 97 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 97 Y C 0.038 175.921 175.900 -0.029 0.000 0.965 97 Y CA -0.656 57.430 58.100 -0.024 0.000 1.091 97 Y CB 1.709 40.155 38.460 -0.023 0.000 1.182 97 Y HN 0.408 nan 8.280 nan 0.000 0.450 98 L N 4.222 125.501 121.223 0.093 0.000 2.657 98 L HA 0.378 4.718 4.340 0.000 0.000 0.152 98 L C -0.984 175.907 176.870 0.035 0.000 1.773 98 L CA -1.432 53.428 54.840 0.034 0.000 3.024 98 L CB -0.346 41.714 42.059 0.002 0.000 3.023 98 L HN 0.372 nan 8.230 nan 0.000 0.780 99 P HA -0.105 nan 4.420 nan 0.000 0.208 99 P C -0.108 177.199 177.300 0.013 0.000 1.203 99 P CA 1.428 64.529 63.100 0.002 0.000 0.920 99 P CB -0.078 31.619 31.700 -0.006 0.000 0.769 100 D N -1.235 119.177 120.400 0.020 0.000 2.690 100 D HA 0.177 4.817 4.640 0.000 0.000 0.236 100 D C -0.276 176.042 176.300 0.029 0.000 1.218 100 D CA -0.115 53.896 54.000 0.018 0.000 0.829 100 D CB -1.374 39.436 40.800 0.017 0.000 1.009 100 D HN 0.115 nan 8.370 nan 0.000 0.482 101 c N 0.521 119.151 118.600 0.049 0.000 4.545 101 c HA -0.189 4.381 4.570 0.000 0.000 0.300 101 c C 0.862 175.049 174.090 0.162 0.000 1.337 101 c CA -0.500 55.884 56.329 0.092 0.000 2.032 101 c CB -2.490 40.017 42.510 -0.006 0.000 1.236 101 c HN 0.475 nan 8.230 nan 0.000 0.774 102 R N 2.148 122.723 120.500 0.124 0.000 2.316 102 R HA 0.362 4.702 4.340 0.000 0.000 0.314 102 R C -1.919 174.443 176.300 0.104 0.000 1.069 102 R CA -0.895 55.266 56.100 0.102 0.000 0.959 102 R CB 0.817 31.147 30.300 0.050 0.000 0.987 102 R HN 0.339 nan 8.270 nan 0.000 0.446 103 P HA 0.105 nan 4.420 nan 0.000 0.279 103 P C -1.128 176.094 177.300 -0.129 0.000 1.239 103 P CA -0.146 62.888 63.100 -0.110 0.000 0.789 103 P CB 1.077 32.761 31.700 -0.026 0.000 0.933 104 L N 2.714 123.812 121.223 -0.209 0.000 2.516 104 L HA 0.272 4.612 4.340 0.000 0.000 0.267 104 L C -0.316 176.486 176.870 -0.113 0.000 0.957 104 L CA -0.513 54.254 54.840 -0.121 0.000 0.860 104 L CB 2.337 44.346 42.059 -0.084 0.000 1.265 104 L HN 0.388 nan 8.230 nan 0.000 0.403 105 T N 1.804 116.324 114.554 -0.057 0.000 2.779 105 T HA 0.491 4.842 4.350 0.000 0.000 0.296 105 T C 0.002 174.791 174.700 0.148 0.000 0.938 105 T CA -0.561 61.554 62.100 0.024 0.000 1.119 105 T CB 1.108 69.977 68.868 0.002 0.000 0.891 105 T HN 0.422 nan 8.240 nan 0.000 0.526 106 V N 0.976 120.984 119.914 0.157 0.000 3.130 106 V HA 0.764 4.884 4.120 0.000 0.000 0.310 106 V C -0.687 175.240 176.094 -0.280 0.000 1.158 106 V CA -1.607 60.713 62.300 0.034 0.000 1.029 106 V CB 1.811 33.606 31.823 -0.046 0.000 1.057 106 V HN 0.783 nan 8.190 nan 0.000 0.436 107 L N 2.867 123.570 121.223 -0.867 0.000 2.278 107 L HA 0.612 4.952 4.340 0.000 0.000 0.287 107 L C -0.141 176.498 176.870 -0.386 0.000 1.072 107 L CA 0.184 54.381 54.840 -1.072 0.000 0.819 107 L CB -0.061 41.163 42.059 -1.392 0.000 1.176 107 L HN 0.935 nan 8.230 nan 0.000 0.435 108 c N 4.018 122.487 118.600 -0.218 0.000 2.307 108 c HA 0.346 4.917 4.570 0.000 0.000 0.340 108 c C 0.138 174.205 174.090 -0.038 0.000 1.275 108 c CA -0.805 55.479 56.329 -0.075 0.000 1.811 108 c CB 0.411 42.892 42.510 -0.049 0.000 2.372 108 c HN 0.719 nan 8.230 nan 0.000 0.531 109 D N 3.780 124.200 120.400 0.033 0.000 2.396 109 D HA 0.234 4.875 4.640 0.000 0.000 0.225 109 D C 0.529 176.907 176.300 0.131 0.000 1.121 109 D CA -0.311 53.732 54.000 0.072 0.000 0.853 109 D CB 0.736 41.580 40.800 0.072 0.000 1.043 109 D HN 0.357 nan 8.370 nan 0.000 0.500 110 M N 2.235 121.887 119.600 0.087 0.000 2.495 110 M HA 0.058 4.538 4.480 0.000 0.000 0.237 110 M C 0.810 177.177 176.300 0.110 0.000 1.131 110 M CA 0.124 55.477 55.300 0.088 0.000 1.032 110 M CB -0.063 32.587 32.600 0.083 0.000 1.513 110 M HN 0.330 nan 8.290 nan 0.000 0.488 111 D N 0.319 120.781 120.400 0.104 0.000 2.725 111 D HA 0.050 4.691 4.640 0.000 0.000 0.269 111 D C -0.033 176.306 176.300 0.065 0.000 1.018 111 D CA 0.799 54.842 54.000 0.070 0.000 0.956 111 D CB 0.491 41.313 40.800 0.037 0.000 1.141 111 D HN 0.097 nan 8.370 nan 0.000 0.478 112 T N 1.763 116.354 114.554 0.062 0.000 2.928 112 T HA 0.012 4.362 4.350 0.000 0.000 0.305 112 T C -0.011 174.776 174.700 0.145 0.000 1.035 112 T CA 0.142 62.240 62.100 -0.003 0.000 1.145 112 T CB 0.501 69.258 68.868 -0.185 0.000 0.963 112 T HN 0.142 nan 8.240 nan 0.000 0.545 113 D N 1.650 122.071 120.400 0.035 0.000 2.755 113 D HA -0.212 4.428 4.640 0.000 0.000 0.227 113 D C 1.260 177.676 176.300 0.195 0.000 1.211 113 D CA 1.887 55.942 54.000 0.091 0.000 0.663 113 D CB -1.323 39.519 40.800 0.070 0.000 0.983 113 D HN 1.130 nan 8.370 nan 0.000 0.407 114 G N -0.844 108.014 108.800 0.096 0.000 2.225 114 G HA2 0.033 3.994 3.960 0.000 0.000 0.254 114 G HA3 0.033 3.994 3.960 0.000 0.000 0.254 114 G C 1.356 176.272 174.900 0.027 0.000 0.988 114 G CA 0.725 45.850 45.100 0.042 0.000 0.625 114 G HN 1.883 nan 8.290 nan 0.000 0.527 115 G N -1.160 107.707 108.800 0.111 0.000 2.828 115 G HA2 0.455 4.415 3.960 0.000 0.000 0.463 115 G HA3 0.455 4.415 3.960 0.000 0.000 0.463 115 G C 1.482 176.279 174.900 -0.171 0.000 1.394 115 G CA 1.229 46.377 45.100 0.081 0.000 0.862 115 G HN 2.575 nan 8.290 nan 0.000 0.540 116 G N -2.373 106.349 108.800 -0.131 0.000 2.132 116 G HA2 -0.114 3.846 3.960 0.000 0.000 0.234 116 G HA3 -0.114 3.846 3.960 0.000 0.000 0.234 116 G C 0.297 175.019 174.900 -0.296 0.000 0.989 116 G CA 0.880 45.833 45.100 -0.245 0.000 0.676 116 G HN 1.539 nan 8.290 nan 0.000 0.522 117 W N 0.562 121.821 121.300 -0.067 0.000 2.376 117 W HA 0.608 5.268 4.660 0.000 0.000 0.322 117 W C 0.574 177.054 176.519 -0.064 0.000 1.160 117 W CA -0.363 56.947 57.345 -0.059 0.000 1.218 117 W CB 1.144 30.564 29.460 -0.066 0.000 1.205 117 W HN 0.041 nan 8.180 nan 0.000 0.559 118 T N 2.956 117.628 114.554 0.197 0.000 2.733 118 T HA 0.337 4.687 4.350 0.000 0.000 0.294 118 T C -0.241 174.555 174.700 0.159 0.000 0.956 118 T CA -0.633 61.533 62.100 0.109 0.000 0.987 118 T CB 0.444 69.353 68.868 0.068 0.000 0.920 118 T HN 0.092 nan 8.240 nan 0.000 0.470 119 V N 5.550 125.506 119.914 0.071 0.000 2.461 119 V HA 0.264 4.384 4.120 0.000 0.000 0.275 119 V C 0.605 176.800 176.094 0.168 0.000 1.047 119 V CA -0.278 62.046 62.300 0.039 0.000 0.955 119 V CB 0.073 31.890 31.823 -0.010 0.000 0.988 119 V HN 0.982 nan 8.190 nan 0.000 0.471 120 F N 1.184 121.126 119.950 -0.013 0.000 2.728 120 F HA 0.497 5.024 4.527 0.001 0.000 0.314 120 F C 0.456 176.134 175.800 -0.204 0.000 1.094 120 F CA -0.153 57.812 58.000 -0.059 0.000 1.217 120 F CB 0.453 39.324 39.000 -0.215 0.000 1.056 120 F HN 0.433 nan 8.300 nan 0.000 0.577 121 Q N 2.048 121.434 119.800 -0.690 0.000 2.289 121 Q HA 0.436 4.777 4.340 0.000 0.000 0.270 121 Q C -1.718 173.902 176.000 -0.634 0.000 1.038 121 Q CA -0.465 55.026 55.803 -0.520 0.000 0.812 121 Q CB 2.788 31.434 28.738 -0.152 0.000 1.300 121 Q HN 0.546 nan 8.270 nan 0.000 0.427 122 R N 2.801 122.846 120.500 -0.758 0.000 2.532 122 R HA 0.525 4.865 4.340 0.000 0.000 0.297 122 R C -1.139 175.022 176.300 -0.231 0.000 0.984 122 R CA -0.542 55.267 56.100 -0.485 0.000 0.884 122 R CB 1.095 31.090 30.300 -0.508 0.000 1.182 122 R HN 0.462 nan 8.270 nan 0.000 0.442 123 R N 3.435 123.834 120.500 -0.167 0.000 2.534 123 R HA 0.386 4.726 4.340 0.000 0.000 0.301 123 R C -0.485 175.823 176.300 0.012 0.000 0.961 123 R CA -0.622 55.431 56.100 -0.078 0.000 0.871 123 R CB 1.950 32.207 30.300 -0.073 0.000 1.170 123 R HN 0.493 nan 8.270 nan 0.000 0.446 124 V N 1.011 120.934 119.914 0.014 0.000 3.245 124 V HA -0.012 4.108 4.120 0.000 0.000 0.246 124 V C -0.190 175.876 176.094 -0.046 0.000 1.487 124 V CA 1.234 63.543 62.300 0.015 0.000 1.154 124 V CB 0.679 32.507 31.823 0.008 0.000 0.971 124 V HN 0.867 nan 8.190 nan 0.000 0.443 125 D N -1.578 118.611 120.400 -0.353 0.000 2.475 125 D HA 0.239 4.879 4.640 0.000 0.000 0.306 125 D C 1.267 177.047 176.300 -0.866 0.000 1.304 125 D CA 0.859 54.581 54.000 -0.464 0.000 0.862 125 D CB 0.332 41.045 40.800 -0.145 0.000 1.306 125 D HN 0.690 nan 8.370 nan 0.000 0.494 126 G N 0.741 108.859 108.800 -1.137 0.000 2.148 126 G HA2 -0.342 3.619 3.960 0.000 0.000 0.254 126 G HA3 -0.342 3.619 3.960 0.000 0.000 0.254 126 G C 1.148 175.931 174.900 -0.194 0.000 0.981 126 G CA 0.916 45.586 45.100 -0.718 0.000 0.670 126 G HN 0.821 nan 8.290 nan 0.000 0.528 127 S N -1.767 113.858 115.700 -0.124 0.000 2.453 127 S HA 0.390 4.861 4.470 0.000 0.000 0.231 127 S C 0.886 175.523 174.600 0.062 0.000 1.005 127 S CA 0.940 59.132 58.200 -0.013 0.000 0.949 127 S CB 0.587 63.787 63.200 0.000 0.000 0.774 127 S HN 0.901 nan 8.310 nan 0.000 0.510 128 V N 2.451 122.449 119.914 0.139 0.000 2.513 128 V HA 0.411 4.532 4.120 0.000 0.000 0.299 128 V C -0.603 175.666 176.094 0.292 0.000 1.035 128 V CA -1.007 61.419 62.300 0.210 0.000 0.889 128 V CB 1.665 33.659 31.823 0.285 0.000 0.988 128 V HN 0.200 nan 8.190 nan 0.000 0.440 129 D N 2.306 122.805 120.400 0.166 0.000 2.343 129 D HA 0.236 4.877 4.640 0.000 0.000 0.255 129 D C 0.055 176.432 176.300 0.128 0.000 1.187 129 D CA 0.089 54.191 54.000 0.169 0.000 0.875 129 D CB 0.874 41.711 40.800 0.062 0.000 1.136 129 D HN 0.375 nan 8.370 nan 0.000 0.469 130 F N 2.579 122.633 119.950 0.174 0.000 2.695 130 F HA 0.110 4.637 4.527 0.001 0.000 0.303 130 F C 0.381 176.354 175.800 0.288 0.000 1.091 130 F CA -0.426 57.736 58.000 0.269 0.000 1.300 130 F CB -0.032 39.188 39.000 0.368 0.000 1.071 130 F HN 0.391 nan 8.300 nan 0.000 0.578 131 Y N 3.401 123.805 120.300 0.172 0.000 2.570 131 Y HA 0.369 4.919 4.550 0.001 0.000 0.336 131 Y C 0.088 176.013 175.900 0.042 0.000 1.284 131 Y CA -0.891 57.282 58.100 0.121 0.000 1.761 131 Y CB -0.704 37.803 38.460 0.078 0.000 1.724 131 Y HN -0.147 nan 8.280 nan 0.000 0.455 132 R N 1.904 122.399 120.500 -0.008 0.000 2.888 132 R HA 0.286 4.626 4.340 0.000 0.000 0.266 132 R C -0.486 175.824 176.300 0.016 0.000 1.020 132 R CA -0.891 55.120 56.100 -0.148 0.000 0.963 132 R CB 0.963 30.975 30.300 -0.480 0.000 1.197 132 R HN 0.562 nan 8.270 nan 0.000 0.481 133 D N -0.712 119.684 120.400 -0.007 0.000 2.411 133 D HA -0.028 4.612 4.640 0.000 0.000 0.251 133 D C 1.013 177.484 176.300 0.285 0.000 1.201 133 D CA -0.583 53.482 54.000 0.108 0.000 0.996 133 D CB 0.592 41.433 40.800 0.067 0.000 1.101 133 D HN 0.498 nan 8.370 nan 0.000 0.504 134 W N 0.400 121.782 121.300 0.138 0.000 2.318 134 W HA -0.275 4.385 4.660 0.000 0.000 0.313 134 W C 1.806 178.472 176.519 0.244 0.000 1.221 134 W CA 2.348 59.823 57.345 0.217 0.000 1.266 134 W CB -0.421 29.139 29.460 0.166 0.000 1.150 134 W HN 0.530 nan 8.180 nan 0.000 0.496 135 A N 0.271 123.296 122.820 0.342 0.000 1.933 135 A HA -0.198 4.122 4.320 0.000 0.000 0.218 135 A C 1.909 179.567 177.584 0.123 0.000 1.175 135 A CA 2.478 54.647 52.037 0.219 0.000 0.628 135 A CB -1.201 17.916 19.000 0.196 0.000 0.814 135 A HN 0.326 nan 8.150 nan 0.000 0.444 136 T N -1.607 113.010 114.554 0.105 0.000 2.812 136 T HA -0.103 4.247 4.350 0.000 0.000 0.264 136 T C 1.702 176.492 174.700 0.151 0.000 1.042 136 T CA 1.505 63.637 62.100 0.053 0.000 1.140 136 T CB -0.424 68.363 68.868 -0.136 0.000 0.870 136 T HN 0.530 nan 8.240 nan 0.000 0.445 137 Y N 1.569 121.939 120.300 0.116 0.000 2.352 137 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 137 Y C 2.498 178.405 175.900 0.012 0.000 1.136 137 Y CA 1.037 59.214 58.100 0.128 0.000 1.227 137 Y CB -0.103 38.331 38.460 -0.044 0.000 0.991 137 Y HN 0.113 nan 8.280 nan 0.000 0.545 138 K N 0.766 121.152 120.400 -0.024 0.000 2.057 138 K HA -0.240 4.080 4.320 0.000 0.000 0.206 138 K C 1.873 178.473 176.600 0.001 0.000 1.050 138 K CA 1.908 58.127 56.287 -0.113 0.000 0.935 138 K CB -0.099 32.384 32.500 -0.029 0.000 0.715 138 K HN 0.522 nan 8.250 nan 0.000 0.439 139 Q N -0.690 119.150 119.800 0.066 0.000 2.402 139 Q HA 0.197 4.537 4.340 0.000 0.000 0.206 139 Q C 0.281 176.320 176.000 0.065 0.000 0.919 139 Q CA 0.311 56.151 55.803 0.062 0.000 0.923 139 Q CB 0.650 29.428 28.738 0.068 0.000 1.048 139 Q HN 0.281 nan 8.270 nan 0.000 0.515 140 G N 1.030 109.908 108.800 0.130 0.000 2.675 140 G HA2 0.051 4.012 3.960 0.000 0.000 0.686 140 G HA3 0.051 4.012 3.960 0.000 0.000 0.686 140 G C -0.694 174.289 174.900 0.138 0.000 1.215 140 G CA -0.460 44.692 45.100 0.087 0.000 0.777 140 G HN 0.561 nan 8.290 nan 0.000 0.638 141 F N -1.044 118.914 119.950 0.013 0.000 2.741 141 F HA 0.934 5.461 4.527 0.000 0.000 0.313 141 F C 0.753 176.545 175.800 -0.013 0.000 1.153 141 F CA 0.000 57.961 58.000 -0.066 0.000 0.931 141 F CB 1.044 39.929 39.000 -0.191 0.000 1.335 141 F HN 2.484 nan 8.300 nan 0.000 0.460 142 G N 0.669 109.600 108.800 0.218 0.000 2.418 142 G HA2 0.390 4.350 3.960 0.000 0.000 0.206 142 G HA3 0.390 4.350 3.960 0.000 0.000 0.206 142 G C -1.196 173.768 174.900 0.106 0.000 1.202 142 G CA -0.329 44.880 45.100 0.183 0.000 1.061 142 G HN 1.824 nan 8.290 nan 0.000 0.563 143 S N -1.086 114.703 115.700 0.147 0.000 2.548 143 S HA 0.624 5.095 4.470 0.000 0.000 0.276 143 S C 1.130 175.729 174.600 -0.002 0.000 1.129 143 S CA 0.093 58.308 58.200 0.026 0.000 0.931 143 S CB 1.657 64.893 63.200 0.060 0.000 1.068 143 S HN 0.775 nan 8.310 nan 0.000 0.480 144 R N 2.139 122.441 120.500 -0.330 0.000 2.237 144 R HA 0.001 4.341 4.340 0.000 0.000 0.219 144 R C 0.929 177.231 176.300 0.004 0.000 1.080 144 R CA 0.752 56.506 56.100 -0.578 0.000 0.995 144 R CB -0.338 29.175 30.300 -1.311 0.000 0.875 144 R HN 0.473 nan 8.270 nan 0.000 0.462 145 L N -0.937 120.295 121.223 0.015 0.000 2.341 145 L HA 0.086 4.426 4.340 0.000 0.000 0.214 145 L C 1.449 178.419 176.870 0.167 0.000 1.115 145 L CA 1.291 56.183 54.840 0.087 0.000 0.820 145 L CB -0.213 41.862 42.059 0.027 0.000 0.944 145 L HN 0.243 nan 8.230 nan 0.000 0.452 146 G N -2.026 106.907 108.800 0.223 0.000 3.551 146 G HA2 0.182 4.143 3.960 0.000 0.000 0.174 146 G HA3 0.182 4.143 3.960 0.000 0.000 0.174 146 G C -0.677 174.417 174.900 0.324 0.000 1.280 146 G CA -0.443 44.790 45.100 0.221 0.000 1.236 146 G HN 0.123 nan 8.290 nan 0.000 0.731 147 E N 0.201 120.565 120.200 0.273 0.000 2.313 147 E HA 0.564 4.914 4.350 0.000 0.000 0.272 147 E C -1.023 175.845 176.600 0.447 0.000 1.038 147 E CA -0.273 56.308 56.400 0.302 0.000 0.863 147 E CB 1.546 31.436 29.700 0.315 0.000 1.060 147 E HN 0.458 nan 8.360 nan 0.000 0.402 148 F N -1.090 119.056 119.950 0.327 0.000 2.773 148 F HA 0.496 5.024 4.527 0.000 0.000 0.314 148 F C -2.029 173.859 175.800 0.147 0.000 1.160 148 F CA -1.266 56.807 58.000 0.122 0.000 0.920 148 F CB 1.224 40.294 39.000 0.117 0.000 1.323 148 F HN 0.524 nan 8.300 nan 0.000 0.457 149 W N 5.394 126.510 121.300 -0.306 0.000 2.619 149 W HA 0.384 5.044 4.660 0.000 0.000 0.327 149 W C -0.423 176.077 176.519 -0.031 0.000 1.027 149 W CA -0.890 56.291 57.345 -0.272 0.000 1.233 149 W CB 2.087 30.994 29.460 -0.922 0.000 1.370 149 W HN 0.856 nan 8.180 nan 0.000 0.453 150 L N 4.689 125.792 121.223 -0.200 0.000 2.187 150 L HA 0.010 4.350 4.340 0.000 0.000 0.213 150 L C 0.956 177.689 176.870 -0.227 0.000 1.100 150 L CA 2.196 56.973 54.840 -0.106 0.000 0.765 150 L CB -0.392 41.642 42.059 -0.042 0.000 0.904 150 L HN 0.744 nan 8.230 nan 0.000 0.437 151 G N -1.062 107.461 108.800 -0.462 0.000 3.055 151 G HA2 -0.194 3.766 3.960 0.000 0.000 0.685 151 G HA3 -0.194 3.766 3.960 0.000 0.000 0.685 151 G C -0.028 174.740 174.900 -0.220 0.000 1.212 151 G CA -0.231 44.784 45.100 -0.142 0.000 0.822 151 G HN 0.072 nan 8.290 nan 0.000 0.610 152 N N 0.875 119.466 118.700 -0.182 0.000 2.166 152 N HA -0.096 4.645 4.740 0.000 0.000 0.186 152 N C 1.645 176.922 175.510 -0.388 0.000 1.019 152 N CA 1.564 54.293 53.050 -0.535 0.000 0.856 152 N CB -0.082 37.552 38.487 -1.422 0.000 0.993 152 N HN 0.654 nan 8.380 nan 0.000 0.426 153 D N 1.069 121.351 120.400 -0.195 0.000 2.092 153 D HA -0.094 4.546 4.640 0.000 0.000 0.193 153 D C 1.536 177.860 176.300 0.039 0.000 0.994 153 D CA 0.860 54.893 54.000 0.056 0.000 0.828 153 D CB -0.399 40.456 40.800 0.093 0.000 0.963 153 D HN 0.220 nan 8.370 nan 0.000 0.450 154 N N 0.571 119.248 118.700 -0.039 0.000 2.104 154 N HA -0.105 4.635 4.740 0.000 0.000 0.190 154 N C 2.144 177.598 175.510 -0.093 0.000 1.024 154 N CA 0.489 53.505 53.050 -0.057 0.000 0.853 154 N CB -0.344 38.098 38.487 -0.075 0.000 1.008 154 N HN 0.301 nan 8.380 nan 0.000 0.424 155 I N 0.559 121.033 120.570 -0.160 0.000 2.226 155 I HA -0.264 3.906 4.170 0.000 0.000 0.245 155 I C 2.479 178.527 176.117 -0.114 0.000 1.100 155 I CA 1.067 62.232 61.300 -0.224 0.000 1.374 155 I CB -0.375 37.400 38.000 -0.376 0.000 1.057 155 I HN 0.319 nan 8.210 nan 0.000 0.413 156 H N 1.473 120.478 119.070 -0.109 0.000 2.321 156 H HA -0.162 4.395 4.556 0.000 0.000 0.300 156 H C 2.247 177.556 175.328 -0.032 0.000 1.087 156 H CA 1.657 57.682 56.048 -0.039 0.000 1.319 156 H CB 0.209 30.016 29.762 0.076 0.000 1.379 156 H HN 0.322 nan 8.280 nan 0.000 0.501 157 A N 1.603 124.328 122.820 -0.159 0.000 1.948 157 A HA -0.132 4.188 4.320 0.000 0.000 0.220 157 A C 2.732 180.213 177.584 -0.172 0.000 1.177 157 A CA 1.311 53.235 52.037 -0.189 0.000 0.636 157 A CB -0.814 18.153 19.000 -0.054 0.000 0.815 157 A HN 0.481 nan 8.150 nan 0.000 0.449 158 L N -0.590 120.554 121.223 -0.131 0.000 2.240 158 L HA -0.090 4.250 4.340 0.000 0.000 0.211 158 L C 2.586 179.399 176.870 -0.095 0.000 1.106 158 L CA 1.856 56.639 54.840 -0.095 0.000 0.793 158 L CB -0.348 41.666 42.059 -0.075 0.000 0.927 158 L HN 0.713 nan 8.230 nan 0.000 0.446 159 T N -4.880 109.594 114.554 -0.134 0.000 3.000 159 T HA 0.228 4.579 4.350 0.000 0.000 0.248 159 T C 1.860 176.471 174.700 -0.148 0.000 1.034 159 T CA 0.444 62.481 62.100 -0.105 0.000 1.060 159 T CB 0.179 68.983 68.868 -0.108 0.000 0.983 159 T HN 0.149 nan 8.240 nan 0.000 0.482 160 A N 2.568 125.226 122.820 -0.269 0.000 1.859 160 A HA -0.158 4.163 4.320 0.000 0.000 0.218 160 A C 1.467 178.973 177.584 -0.130 0.000 1.242 160 A CA 1.276 53.147 52.037 -0.277 0.000 0.661 160 A CB -0.947 17.707 19.000 -0.577 0.000 0.842 160 A HN 0.500 nan 8.150 nan 0.000 0.455 161 Q N 0.761 120.489 119.800 -0.120 0.000 2.388 161 Q HA 0.416 4.756 4.340 0.000 0.000 0.246 161 Q C 0.645 176.614 176.000 -0.051 0.000 1.246 161 Q CA 0.970 56.733 55.803 -0.066 0.000 0.895 161 Q CB -0.675 28.029 28.738 -0.056 0.000 1.510 161 Q HN 1.037 nan 8.270 nan 0.000 0.503 162 G N 1.399 110.176 108.800 -0.039 0.000 2.395 162 G HA2 -0.183 3.777 3.960 0.000 0.000 0.201 162 G HA3 -0.183 3.777 3.960 0.000 0.000 0.201 162 G C -0.899 173.992 174.900 -0.015 0.000 1.206 162 G CA -0.284 44.802 45.100 -0.024 0.000 1.210 162 G HN 0.500 nan 8.290 nan 0.000 0.557 163 T N 0.538 115.090 114.554 -0.003 0.000 2.930 163 T HA 0.644 4.994 4.350 0.000 0.000 0.313 163 T C -0.491 174.229 174.700 0.034 0.000 1.019 163 T CA 0.639 62.752 62.100 0.021 0.000 1.004 163 T CB 0.501 69.385 68.868 0.027 0.000 0.987 163 T HN 1.101 nan 8.240 nan 0.000 0.456 164 S N 4.648 120.389 115.700 0.069 0.000 2.442 164 S HA 0.392 4.862 4.470 0.000 0.000 0.297 164 S C 0.150 174.858 174.600 0.180 0.000 1.131 164 S CA -1.034 57.225 58.200 0.098 0.000 1.092 164 S CB 1.094 64.363 63.200 0.115 0.000 0.998 164 S HN 0.882 nan 8.310 nan 0.000 0.478 165 E N 2.039 122.338 120.200 0.166 0.000 2.392 165 E HA 0.389 4.740 4.350 0.000 0.000 0.259 165 E C -0.767 176.052 176.600 0.365 0.000 1.108 165 E CA -0.751 55.803 56.400 0.257 0.000 0.916 165 E CB 0.549 30.381 29.700 0.220 0.000 0.989 165 E HN 0.339 nan 8.360 nan 0.000 0.432 166 L N 1.563 123.006 121.223 0.368 0.000 2.334 166 L HA 0.480 4.821 4.340 0.000 0.000 0.276 166 L C -0.791 176.223 176.870 0.239 0.000 1.014 166 L CA -0.603 54.388 54.840 0.252 0.000 0.815 166 L CB 1.597 43.711 42.059 0.092 0.000 1.268 166 L HN 0.714 nan 8.230 nan 0.000 0.428 167 R N 2.459 122.945 120.500 -0.025 0.000 2.575 167 R HA 0.639 4.980 4.340 0.000 0.000 0.293 167 R C -1.431 174.706 176.300 -0.272 0.000 0.983 167 R CA -0.394 55.551 56.100 -0.258 0.000 0.887 167 R CB 1.791 31.531 30.300 -0.932 0.000 1.184 167 R HN 0.770 nan 8.270 nan 0.000 0.445 168 T N 3.077 117.545 114.554 -0.143 0.000 2.779 168 T HA 0.302 4.653 4.350 0.000 0.000 0.280 168 T C -1.022 173.509 174.700 -0.281 0.000 0.987 168 T CA -0.630 61.333 62.100 -0.228 0.000 0.966 168 T CB 1.143 69.869 68.868 -0.236 0.000 0.933 168 T HN 0.421 nan 8.240 nan 0.000 0.442 169 D N 2.921 123.128 120.400 -0.322 0.000 2.192 169 D HA 0.504 5.144 4.640 0.000 0.000 0.246 169 D C -0.586 175.494 176.300 -0.365 0.000 1.042 169 D CA -0.347 53.489 54.000 -0.274 0.000 0.847 169 D CB 2.119 42.779 40.800 -0.233 0.000 1.186 169 D HN 0.339 nan 8.370 nan 0.000 0.461 170 L N 1.936 122.926 121.223 -0.388 0.000 2.441 170 L HA 0.378 4.718 4.340 0.000 0.000 0.270 170 L C -0.762 175.875 176.870 -0.388 0.000 0.973 170 L CA -0.866 53.619 54.840 -0.592 0.000 0.842 170 L CB 2.123 43.552 42.059 -1.050 0.000 1.239 170 L HN -0.013 nan 8.230 nan 0.000 0.406 171 V N 1.114 120.839 119.914 -0.314 0.000 2.513 171 V HA 0.438 4.558 4.120 0.000 0.000 0.299 171 V C -0.417 175.673 176.094 -0.007 0.000 1.035 171 V CA -0.694 61.420 62.300 -0.310 0.000 0.889 171 V CB 1.965 33.425 31.823 -0.605 0.000 0.988 171 V HN 0.789 nan 8.190 nan 0.000 0.440 172 D N 2.092 122.515 120.400 0.038 0.000 2.549 172 D HA 0.320 4.960 4.640 0.000 0.000 0.270 172 D C 0.487 176.755 176.300 -0.054 0.000 1.181 172 D CA -0.777 53.289 54.000 0.110 0.000 1.070 172 D CB 0.647 41.504 40.800 0.094 0.000 1.154 172 D HN 0.238 nan 8.370 nan 0.000 0.602 173 F N -0.755 119.289 119.950 0.157 0.000 2.661 173 F HA 0.105 4.633 4.527 0.000 0.000 0.298 173 F C 1.555 177.393 175.800 0.063 0.000 1.137 173 F CA 0.505 58.555 58.000 0.083 0.000 1.454 173 F CB -0.023 39.009 39.000 0.052 0.000 1.103 173 F HN 0.318 nan 8.300 nan 0.000 0.577 174 E N -0.138 120.176 120.200 0.189 0.000 2.437 174 E HA 0.000 4.350 4.350 0.000 0.000 0.195 174 E C -0.616 176.021 176.600 0.062 0.000 1.029 174 E CA -0.030 56.437 56.400 0.112 0.000 0.948 174 E CB -0.077 29.676 29.700 0.087 0.000 1.082 174 E HN 0.159 nan 8.360 nan 0.000 0.456 175 D N 1.689 122.100 120.400 0.019 0.000 2.699 175 D HA -0.164 4.476 4.640 0.000 0.000 0.239 175 D C -0.765 175.555 176.300 0.034 0.000 1.136 175 D CA 0.703 54.694 54.000 -0.015 0.000 0.668 175 D CB -1.381 39.454 40.800 0.058 0.000 1.060 175 D HN 0.361 nan 8.370 nan 0.000 0.429 176 N N 0.374 119.070 118.700 -0.007 0.000 2.400 176 N HA 0.284 5.025 4.740 0.000 0.000 0.288 176 N C -0.406 175.108 175.510 0.007 0.000 1.024 176 N CA -0.317 52.772 53.050 0.066 0.000 0.894 176 N CB 1.015 39.525 38.487 0.039 0.000 1.173 176 N HN 0.057 nan 8.380 nan 0.000 0.487 177 Y N 1.275 121.576 120.300 0.002 0.000 2.326 177 Y HA 0.217 4.767 4.550 0.000 0.000 0.337 177 Y C 0.806 176.704 175.900 -0.003 0.000 1.023 177 Y CA -0.353 57.742 58.100 -0.008 0.000 1.143 177 Y CB 1.113 39.570 38.460 -0.005 0.000 1.183 177 Y HN 0.214 nan 8.280 nan 0.000 0.485 178 Q N 3.472 123.309 119.800 0.061 0.000 2.552 178 Q HA 0.675 5.015 4.340 0.000 0.000 0.289 178 Q C -1.364 174.640 176.000 0.007 0.000 1.097 178 Q CA -1.149 54.645 55.803 -0.015 0.000 0.812 178 Q CB 3.304 31.974 28.738 -0.113 0.000 1.460 178 Q HN 0.661 nan 8.270 nan 0.000 0.452 179 F N -2.119 117.725 119.950 -0.176 0.000 2.773 179 F HA 0.841 5.368 4.527 0.000 0.000 0.314 179 F C -2.160 173.555 175.800 -0.142 0.000 1.160 179 F CA -1.111 56.750 58.000 -0.231 0.000 0.920 179 F CB 0.896 39.781 39.000 -0.192 0.000 1.323 179 F HN 0.584 nan 8.300 nan 0.000 0.457 180 A N 1.991 124.889 122.820 0.131 0.000 2.449 180 A HA 0.793 5.114 4.320 0.000 0.000 0.302 180 A C -1.624 176.149 177.584 0.315 0.000 1.048 180 A CA -0.857 51.326 52.037 0.243 0.000 0.708 180 A CB 1.962 21.169 19.000 0.344 0.000 1.274 180 A HN 1.052 nan 8.150 nan 0.000 0.410 181 K N 1.311 121.779 120.400 0.114 0.000 2.468 181 K HA 0.684 5.005 4.320 0.000 0.000 0.252 181 K C -2.191 174.310 176.600 -0.165 0.000 0.932 181 K CA -0.406 55.923 56.287 0.070 0.000 0.794 181 K CB 1.264 33.837 32.500 0.121 0.000 1.241 181 K HN 0.617 nan 8.250 nan 0.000 0.428 182 Y N 2.114 122.543 120.300 0.214 0.000 2.409 182 Y HA 0.349 4.900 4.550 0.001 0.000 0.343 182 Y C 1.143 177.152 175.900 0.183 0.000 0.973 182 Y CA -1.003 57.230 58.100 0.223 0.000 1.064 182 Y CB 2.029 40.661 38.460 0.286 0.000 1.207 182 Y HN 0.696 nan 8.280 nan 0.000 0.452 183 R N 1.387 122.052 120.500 0.276 0.000 2.105 183 R HA -0.073 4.267 4.340 0.000 0.000 0.239 183 R C -0.128 176.286 176.300 0.190 0.000 1.135 183 R CA 1.557 57.767 56.100 0.183 0.000 0.967 183 R CB 0.114 30.491 30.300 0.129 0.000 0.861 183 R HN 0.714 nan 8.270 nan 0.000 0.442 184 S N -2.169 113.666 115.700 0.225 0.000 2.579 184 S HA 0.543 5.013 4.470 0.000 0.000 0.272 184 S C -1.134 173.621 174.600 0.258 0.000 1.141 184 S CA -1.020 57.298 58.200 0.197 0.000 0.843 184 S CB 1.862 65.128 63.200 0.111 0.000 1.122 184 S HN 0.183 nan 8.310 nan 0.000 0.468 185 F N 1.244 121.216 119.950 0.035 0.000 2.604 185 F HA 0.756 5.283 4.527 0.001 0.000 0.316 185 F C -1.278 174.485 175.800 -0.062 0.000 1.136 185 F CA -0.326 57.658 58.000 -0.026 0.000 0.989 185 F CB 1.491 40.495 39.000 0.007 0.000 1.258 185 F HN 1.086 nan 8.300 nan 0.000 0.451 186 K N 5.541 125.400 120.400 -0.902 0.000 2.562 186 K HA 0.706 5.026 4.320 0.000 0.000 0.267 186 K C -2.210 173.925 176.600 -0.775 0.000 0.938 186 K CA -0.842 55.013 56.287 -0.721 0.000 0.840 186 K CB 2.396 34.726 32.500 -0.284 0.000 1.390 186 K HN 0.798 nan 8.250 nan 0.000 0.428 187 V N 0.687 120.315 119.914 -0.477 0.000 2.495 187 V HA 0.876 4.996 4.120 0.000 0.000 0.298 187 V C 0.122 176.274 176.094 0.097 0.000 1.031 187 V CA -0.277 61.915 62.300 -0.181 0.000 0.871 187 V CB 0.951 32.759 31.823 -0.025 0.000 0.988 187 V HN 1.010 nan 8.190 nan 0.000 0.432 188 A N 4.283 127.142 122.820 0.064 0.000 2.325 188 A HA 0.508 4.828 4.320 0.000 0.000 0.260 188 A C 0.414 177.881 177.584 -0.195 0.000 1.133 188 A CA 0.318 52.359 52.037 0.007 0.000 0.801 188 A CB -0.078 18.914 19.000 -0.013 0.000 1.092 188 A HN 1.201 nan 8.150 nan 0.000 0.504 189 D N -1.169 118.922 120.400 -0.515 0.000 2.478 189 D HA 0.073 4.713 4.640 0.000 0.000 0.269 189 D C 0.818 176.790 176.300 -0.547 0.000 1.232 189 D CA -0.037 53.575 54.000 -0.647 0.000 1.059 189 D CB 0.095 40.510 40.800 -0.642 0.000 1.104 189 D HN 0.667 nan 8.370 nan 0.000 0.566 190 E N -0.589 119.221 120.200 -0.650 0.000 2.118 190 E HA -0.215 4.136 4.350 0.000 0.000 0.195 190 E C 1.976 178.379 176.600 -0.328 0.000 0.992 190 E CA 1.298 57.203 56.400 -0.825 0.000 0.804 190 E CB -0.304 29.213 29.700 -0.306 0.000 0.741 190 E HN 0.527 nan 8.360 nan 0.000 0.458 191 A N 0.726 123.428 122.820 -0.197 0.000 1.978 191 A HA -0.207 4.113 4.320 0.000 0.000 0.220 191 A C 1.777 179.306 177.584 -0.093 0.000 1.170 191 A CA 1.704 53.677 52.037 -0.107 0.000 0.636 191 A CB -0.360 18.596 19.000 -0.072 0.000 0.810 191 A HN 0.236 nan 8.150 nan 0.000 0.448 192 E N -0.941 119.191 120.200 -0.114 0.000 2.445 192 E HA 0.158 4.508 4.350 0.000 0.000 0.189 192 E C -0.112 176.489 176.600 0.003 0.000 1.069 192 E CA -0.058 56.313 56.400 -0.048 0.000 0.871 192 E CB -0.127 29.551 29.700 -0.036 0.000 0.991 192 E HN 0.508 nan 8.360 nan 0.000 0.481 193 K N -0.635 119.740 120.400 -0.042 0.000 3.129 193 K HA -0.245 4.075 4.320 0.000 0.000 0.273 193 K C -0.979 175.826 176.600 0.342 0.000 1.123 193 K CA 0.494 56.884 56.287 0.171 0.000 0.800 193 K CB -1.790 30.834 32.500 0.207 0.000 1.238 193 K HN 0.323 nan 8.250 nan 0.000 0.492 194 Y N -2.019 118.433 120.300 0.254 0.000 3.234 194 Y HA -0.316 4.234 4.550 0.001 0.000 0.207 194 Y C 0.795 176.881 175.900 0.310 0.000 1.316 194 Y CA 0.676 58.892 58.100 0.193 0.000 1.309 194 Y CB -2.125 36.397 38.460 0.104 0.000 1.408 194 Y HN 0.431 nan 8.280 nan 0.000 0.544 195 N N 0.931 119.802 118.700 0.285 0.000 2.395 195 N HA 0.129 4.870 4.740 0.000 0.000 0.246 195 N C -0.172 175.385 175.510 0.079 0.000 1.246 195 N CA -0.102 53.084 53.050 0.226 0.000 0.879 195 N CB 0.558 39.108 38.487 0.105 0.000 1.098 195 N HN 0.382 nan 8.380 nan 0.000 0.444 196 L N 4.517 125.685 121.223 -0.092 0.000 2.264 196 L HA 0.337 4.677 4.340 0.000 0.000 0.289 196 L C -1.070 175.599 176.870 -0.334 0.000 1.044 196 L CA -0.462 54.087 54.840 -0.484 0.000 0.807 196 L CB 1.085 42.486 42.059 -1.097 0.000 1.192 196 L HN 0.172 nan 8.230 nan 0.000 0.425 197 V N 6.842 126.541 119.914 -0.359 0.000 2.313 197 V HA 0.443 4.563 4.120 0.000 0.000 0.278 197 V C -0.373 175.576 176.094 -0.240 0.000 1.017 197 V CA -0.476 61.682 62.300 -0.236 0.000 0.823 197 V CB 1.120 32.840 31.823 -0.171 0.000 1.010 197 V HN 0.693 nan 8.190 nan 0.000 0.443 198 L N 4.887 126.026 121.223 -0.139 0.000 2.356 198 L HA 0.913 5.253 4.340 0.000 0.000 0.277 198 L C 0.682 177.585 176.870 0.055 0.000 0.996 198 L CA 0.308 55.117 54.840 -0.051 0.000 0.822 198 L CB 1.659 43.662 42.059 -0.094 0.000 1.256 198 L HN 0.644 nan 8.230 nan 0.000 0.413 199 G N 2.802 111.680 108.800 0.130 0.000 2.516 199 G HA2 0.511 4.471 3.960 0.000 0.000 0.276 199 G HA3 0.511 4.471 3.960 0.000 0.000 0.276 199 G C -0.462 174.598 174.900 0.267 0.000 1.390 199 G CA -0.238 44.962 45.100 0.167 0.000 1.050 199 G HN 0.986 nan 8.290 nan 0.000 0.519 200 A N -1.001 121.959 122.820 0.233 0.000 2.425 200 A HA 0.458 4.779 4.320 0.000 0.000 0.249 200 A C -0.151 177.628 177.584 0.325 0.000 1.084 200 A CA -0.477 51.715 52.037 0.259 0.000 0.781 200 A CB 0.068 19.162 19.000 0.158 0.000 1.019 200 A HN 0.722 nan 8.150 nan 0.000 0.490 201 F N 3.390 123.441 119.950 0.169 0.000 2.602 201 F HA 0.223 4.750 4.527 0.000 0.000 0.385 201 F C 0.919 176.680 175.800 -0.065 0.000 1.063 201 F CA 0.341 58.278 58.000 -0.106 0.000 1.233 201 F CB 0.437 39.390 39.000 -0.078 0.000 1.067 201 F HN 0.256 nan 8.300 nan 0.000 0.564 202 V N 4.473 123.960 119.914 -0.712 0.000 2.543 202 V HA 0.098 4.218 4.120 0.000 0.000 0.232 202 V C 0.490 176.092 176.094 -0.819 0.000 1.087 202 V CA 1.176 63.161 62.300 -0.526 0.000 1.113 202 V CB -0.169 31.509 31.823 -0.242 0.000 0.779 202 V HN 0.834 nan 8.190 nan 0.000 0.495 203 E N -0.677 118.985 120.200 -0.897 0.000 2.442 203 E HA 0.553 4.903 4.350 0.000 0.000 0.271 203 E C -0.647 175.642 176.600 -0.518 0.000 1.002 203 E CA -0.206 55.825 56.400 -0.616 0.000 0.864 203 E CB 2.144 31.738 29.700 -0.177 0.000 1.573 203 E HN 0.644 nan 8.360 nan 0.000 0.456 204 G N -0.002 108.588 108.800 -0.350 0.000 2.801 204 G HA2 -0.018 3.942 3.960 0.000 0.000 0.648 204 G HA3 -0.018 3.942 3.960 0.000 0.000 0.648 204 G C 0.159 174.837 174.900 -0.368 0.000 1.415 204 G CA -0.052 44.613 45.100 -0.725 0.000 0.887 204 G HN 0.700 nan 8.290 nan 0.000 0.627 205 S N 0.259 115.621 115.700 -0.563 0.000 2.481 205 S HA 0.189 4.659 4.470 0.000 0.000 0.231 205 S C 2.480 176.992 174.600 -0.147 0.000 0.996 205 S CA 1.627 59.677 58.200 -0.250 0.000 0.942 205 S CB 0.209 63.278 63.200 -0.217 0.000 0.768 205 S HN 1.990 nan 8.310 nan 0.000 0.520 206 A N 1.677 124.380 122.820 -0.195 0.000 2.066 206 A HA 0.486 4.806 4.320 0.000 0.000 0.218 206 A C 1.512 179.182 177.584 0.143 0.000 1.157 206 A CA 0.730 52.717 52.037 -0.084 0.000 0.670 206 A CB -1.270 17.524 19.000 -0.343 0.000 0.804 206 A HN 1.472 nan 8.150 nan 0.000 0.453 207 G N -0.773 108.092 108.800 0.108 0.000 2.828 207 G HA2 -0.115 3.845 3.960 0.000 0.000 0.463 207 G HA3 -0.115 3.845 3.960 0.000 0.000 0.463 207 G C -0.685 174.154 174.900 -0.101 0.000 1.394 207 G CA -0.012 45.083 45.100 -0.010 0.000 0.862 207 G HN 0.580 nan 8.290 nan 0.000 0.540 208 D N -0.053 120.018 120.400 -0.547 0.000 2.373 208 D HA 0.540 5.180 4.640 0.000 0.000 0.227 208 D C 0.424 176.589 176.300 -0.226 0.000 1.091 208 D CA -0.037 53.652 54.000 -0.518 0.000 0.840 208 D CB 0.676 40.891 40.800 -0.974 0.000 1.060 208 D HN 0.322 nan 8.370 nan 0.000 0.502 209 S N 3.903 119.411 115.700 -0.320 0.000 2.751 209 S HA 0.130 4.600 4.470 0.000 0.000 0.247 209 S C 0.586 174.964 174.600 -0.369 0.000 1.103 209 S CA -0.408 57.414 58.200 -0.630 0.000 1.090 209 S CB 0.519 62.898 63.200 -1.368 0.000 0.928 209 S HN 0.474 nan 8.310 nan 0.000 0.502 210 L N 0.503 121.752 121.223 0.042 0.000 2.854 210 L HA 0.301 4.641 4.340 0.000 0.000 0.249 210 L C 1.981 178.954 176.870 0.171 0.000 1.091 210 L CA 1.207 56.142 54.840 0.159 0.000 0.935 210 L CB -0.721 41.329 42.059 -0.014 0.000 1.367 210 L HN 0.186 nan 8.230 nan 0.000 0.524 211 T N 0.099 114.775 114.554 0.202 0.000 2.624 211 T HA -0.291 4.059 4.350 0.000 0.000 0.268 211 T C 1.655 176.433 174.700 0.130 0.000 1.041 211 T CA 2.448 64.656 62.100 0.179 0.000 1.159 211 T CB -0.615 68.379 68.868 0.210 0.000 0.863 211 T HN 0.338 nan 8.240 nan 0.000 0.434 212 F N 1.745 121.677 119.950 -0.029 0.000 2.141 212 F HA -0.274 4.254 4.527 0.001 0.000 0.300 212 F C 2.236 177.940 175.800 -0.160 0.000 1.079 212 F CA 1.675 59.599 58.000 -0.126 0.000 1.264 212 F CB -0.292 38.567 39.000 -0.236 0.000 1.011 212 F HN 0.376 nan 8.300 nan 0.000 0.487 213 H N -0.788 118.386 119.070 0.172 0.000 2.539 213 H HA 0.055 4.611 4.556 0.000 0.000 0.267 213 H C 0.424 175.721 175.328 -0.052 0.000 0.982 213 H CA 0.217 56.324 56.048 0.099 0.000 1.146 213 H CB -0.787 29.105 29.762 0.216 0.000 1.382 213 H HN 0.204 nan 8.280 nan 0.000 0.577 214 N N 1.864 120.557 118.700 -0.011 0.000 2.407 214 N HA -0.148 4.592 4.740 0.000 0.000 0.250 214 N C 0.692 176.165 175.510 -0.061 0.000 1.236 214 N CA 0.506 53.517 53.050 -0.065 0.000 0.879 214 N CB 0.228 38.688 38.487 -0.045 0.000 1.088 214 N HN 0.111 nan 8.380 nan 0.000 0.450 215 N N -0.370 118.289 118.700 -0.067 0.000 2.850 215 N HA -0.244 4.496 4.740 0.000 0.000 0.249 215 N C -1.344 174.183 175.510 0.028 0.000 1.060 215 N CA 0.915 53.948 53.050 -0.029 0.000 0.825 215 N CB -1.040 37.431 38.487 -0.027 0.000 1.132 215 N HN 0.760 nan 8.380 nan 0.000 0.564 216 Q N -0.066 119.779 119.800 0.075 0.000 2.274 216 Q HA 0.643 4.983 4.340 0.000 0.000 0.260 216 Q C -0.454 175.752 176.000 0.344 0.000 0.974 216 Q CA -0.418 55.500 55.803 0.192 0.000 0.876 216 Q CB 1.339 30.225 28.738 0.246 0.000 1.297 216 Q HN 0.216 nan 8.270 nan 0.000 0.446 217 S N 2.339 118.227 115.700 0.314 0.000 2.573 217 S HA 0.167 4.637 4.470 0.000 0.000 0.277 217 S C -0.417 174.473 174.600 0.484 0.000 1.346 217 S CA -0.282 58.154 58.200 0.394 0.000 1.034 217 S CB 0.074 63.436 63.200 0.271 0.000 0.879 217 S HN 0.539 nan 8.310 nan 0.000 0.528 218 F N 2.033 122.179 119.950 0.328 0.000 2.459 218 F HA 0.297 4.824 4.527 0.000 0.000 0.346 218 F C 0.621 176.563 175.800 0.236 0.000 1.128 218 F CA 0.183 58.176 58.000 -0.012 0.000 1.268 218 F CB 0.553 39.513 39.000 -0.067 0.000 1.161 218 F HN 0.348 nan 8.300 nan 0.000 0.583 219 S N 2.353 117.795 115.700 -0.429 0.000 2.538 219 S HA 0.577 5.048 4.470 0.000 0.000 0.288 219 S C -0.488 173.979 174.600 -0.221 0.000 1.108 219 S CA -0.731 57.441 58.200 -0.046 0.000 0.971 219 S CB 1.655 64.949 63.200 0.156 0.000 1.041 219 S HN 0.777 nan 8.310 nan 0.000 0.483 220 T N -0.870 113.743 114.554 0.099 0.000 2.927 220 T HA 0.446 4.796 4.350 0.000 0.000 0.286 220 T C 1.051 175.800 174.700 0.081 0.000 1.040 220 T CA -1.054 61.075 62.100 0.048 0.000 1.010 220 T CB 1.023 70.017 68.868 0.212 0.000 1.177 220 T HN 0.588 nan 8.240 nan 0.000 0.546 221 K N 0.158 120.575 120.400 0.027 0.000 2.360 221 K HA -0.097 4.223 4.320 0.000 0.000 0.201 221 K C 0.635 177.240 176.600 0.008 0.000 1.046 221 K CA 1.557 57.849 56.287 0.007 0.000 0.945 221 K CB -0.318 32.095 32.500 -0.145 0.000 0.750 221 K HN 0.689 nan 8.250 nan 0.000 0.464 222 D N -0.053 120.369 120.400 0.036 0.000 2.440 222 D HA 0.025 4.665 4.640 0.000 0.000 0.216 222 D C -0.296 176.016 176.300 0.021 0.000 1.150 222 D CA -0.173 53.845 54.000 0.029 0.000 0.832 222 D CB 0.367 41.191 40.800 0.041 0.000 0.992 222 D HN 0.053 nan 8.370 nan 0.000 0.502 223 Q N 1.108 120.930 119.800 0.037 0.000 2.709 223 Q HA 0.137 4.478 4.340 0.000 0.000 0.232 223 Q C -1.786 174.213 176.000 -0.001 0.000 0.856 223 Q CA -0.310 55.462 55.803 -0.052 0.000 0.788 223 Q CB 1.891 30.537 28.738 -0.153 0.000 1.386 223 Q HN 0.101 nan 8.270 nan 0.000 0.453 224 D N 2.003 122.393 120.400 -0.017 0.000 2.359 224 D HA 0.224 4.865 4.640 0.000 0.000 0.230 224 D C -0.030 176.285 176.300 0.024 0.000 1.118 224 D CA -0.065 53.949 54.000 0.024 0.000 0.844 224 D CB 0.639 41.449 40.800 0.017 0.000 1.059 224 D HN 0.267 nan 8.370 nan 0.000 0.493 225 N N 3.044 121.788 118.700 0.073 0.000 2.299 225 N HA 0.060 4.800 4.740 0.000 0.000 0.246 225 N C -0.630 174.957 175.510 0.129 0.000 1.254 225 N CA -0.325 52.775 53.050 0.083 0.000 0.879 225 N CB 0.720 39.268 38.487 0.102 0.000 1.214 225 N HN 0.522 nan 8.380 nan 0.000 0.510 226 D N -0.395 120.090 120.400 0.141 0.000 2.451 226 D HA 0.160 4.800 4.640 0.000 0.000 0.259 226 D C 0.684 177.063 176.300 0.132 0.000 1.201 226 D CA -0.427 53.681 54.000 0.180 0.000 1.028 226 D CB 0.939 41.874 40.800 0.225 0.000 1.095 226 D HN -0.085 nan 8.370 nan 0.000 0.539 227 L N -0.248 121.062 121.223 0.144 0.000 3.073 227 L HA 0.346 4.686 4.340 0.000 0.000 0.242 227 L C 0.032 176.967 176.870 0.108 0.000 1.317 227 L CA -0.413 54.490 54.840 0.106 0.000 1.081 227 L CB -1.173 40.941 42.059 0.091 0.000 1.456 227 L HN 0.362 nan 8.230 nan 0.000 0.525 228 N N -0.806 117.959 118.700 0.107 0.000 2.258 228 N HA 0.160 4.900 4.740 0.000 0.000 0.299 228 N C 1.322 176.870 175.510 0.063 0.000 1.047 228 N CA -0.119 52.988 53.050 0.094 0.000 0.814 228 N CB 1.693 40.251 38.487 0.118 0.000 1.413 228 N HN 0.142 nan 8.380 nan 0.000 0.478 229 T N 0.102 114.684 114.554 0.048 0.000 2.699 229 T HA -0.054 4.296 4.350 0.000 0.000 0.268 229 T C 1.170 175.883 174.700 0.022 0.000 1.036 229 T CA 1.182 63.300 62.100 0.030 0.000 1.147 229 T CB -0.649 68.232 68.868 0.022 0.000 0.862 229 T HN 0.480 nan 8.240 nan 0.000 0.446 230 G N 1.213 110.025 108.800 0.020 0.000 2.666 230 G HA2 0.407 4.367 3.960 0.000 0.000 0.207 230 G HA3 0.407 4.367 3.960 0.000 0.000 0.207 230 G C -0.498 174.406 174.900 0.007 0.000 1.481 230 G CA -0.651 44.452 45.100 0.004 0.000 1.071 230 G HN 0.449 nan 8.290 nan 0.000 0.572 231 N N -0.929 117.761 118.700 -0.016 0.000 2.479 231 N HA 0.197 4.938 4.740 0.000 0.000 0.261 231 N C 0.908 176.376 175.510 -0.069 0.000 0.979 231 N CA -0.610 52.428 53.050 -0.021 0.000 0.930 231 N CB 1.277 39.755 38.487 -0.015 0.000 1.172 231 N HN 0.251 nan 8.380 nan 0.000 0.499 232 c N 1.962 120.512 118.600 -0.083 0.000 2.440 232 c HA -0.010 4.560 4.570 0.000 0.000 0.278 232 c C 2.585 176.442 174.090 -0.389 0.000 1.295 232 c CA 1.024 57.238 56.329 -0.192 0.000 1.738 232 c CB -1.209 41.110 42.510 -0.318 0.000 1.987 232 c HN 0.844 nan 8.230 nan 0.000 0.492 233 A N 0.458 123.087 122.820 -0.317 0.000 1.940 233 A HA -0.107 4.214 4.320 0.000 0.000 0.219 233 A C 2.275 179.908 177.584 0.082 0.000 1.176 233 A CA 2.209 54.215 52.037 -0.051 0.000 0.631 233 A CB -0.635 18.446 19.000 0.135 0.000 0.814 233 A HN 0.388 nan 8.150 nan 0.000 0.446 234 V N -0.591 119.345 119.914 0.037 0.000 2.323 234 V HA -0.255 3.865 4.120 0.000 0.000 0.244 234 V C 2.594 178.604 176.094 -0.141 0.000 1.041 234 V CA 2.125 64.461 62.300 0.060 0.000 1.025 234 V CB -0.653 31.200 31.823 0.050 0.000 0.656 234 V HN 0.566 nan 8.190 nan 0.000 0.451 235 M N -0.942 118.486 119.600 -0.286 0.000 2.149 235 M HA -0.139 4.341 4.480 0.000 0.000 0.261 235 M C 1.455 177.306 176.300 -0.748 0.000 1.064 235 M CA 2.171 57.113 55.300 -0.595 0.000 1.102 235 M CB -0.172 31.888 32.600 -0.901 0.000 1.369 235 M HN 0.334 nan 8.290 nan 0.000 0.408 236 F N -0.807 119.075 119.950 -0.114 0.000 2.661 236 F HA 0.239 4.766 4.527 0.000 0.000 0.306 236 F C 0.379 176.112 175.800 -0.111 0.000 1.094 236 F CA -0.386 57.565 58.000 -0.081 0.000 1.254 236 F CB -0.222 38.774 39.000 -0.007 0.000 1.040 236 F HN 0.052 nan 8.300 nan 0.000 0.562 237 Q N 0.588 120.344 119.800 -0.073 0.000 2.463 237 Q HA -0.120 4.221 4.340 0.000 0.000 0.299 237 Q C 0.321 176.305 176.000 -0.026 0.000 1.353 237 Q CA 0.741 56.374 55.803 -0.284 0.000 0.828 237 Q CB -1.346 27.165 28.738 -0.377 0.000 1.157 237 Q HN 0.647 nan 8.270 nan 0.000 0.436 238 G N -1.596 107.324 108.800 0.201 0.000 2.634 238 G HA2 0.858 4.818 3.960 0.000 0.000 0.309 238 G HA3 0.858 4.818 3.960 0.000 0.000 0.309 238 G C -1.882 173.158 174.900 0.234 0.000 1.299 238 G CA -0.179 45.064 45.100 0.238 0.000 0.798 238 G HN 0.569 nan 8.290 nan 0.000 0.490 239 A N -0.891 121.932 122.820 0.005 0.000 2.422 239 A HA 0.859 5.180 4.320 0.000 0.000 0.302 239 A C -1.318 175.906 177.584 -0.600 0.000 1.041 239 A CA -0.424 51.353 52.037 -0.433 0.000 0.708 239 A CB 1.224 19.566 19.000 -1.097 0.000 1.257 239 A HN 1.179 nan 8.150 nan 0.000 0.414 240 W N 1.745 122.107 121.300 -1.563 0.000 2.882 240 W HA 0.293 4.953 4.660 0.001 0.000 0.382 240 W C -1.415 174.311 176.519 -1.321 0.000 1.143 240 W CA -0.787 55.649 57.345 -1.514 0.000 1.155 240 W CB 0.764 29.316 29.460 -1.514 0.000 1.466 240 W HN 0.735 nan 8.180 nan 0.000 0.570 241 W N 4.021 124.895 121.300 -0.710 0.000 1.864 241 W HA 0.209 4.869 4.660 0.000 0.000 0.425 241 W C -0.960 175.593 176.519 0.056 0.000 0.791 241 W CA -0.336 56.858 57.345 -0.251 0.000 1.650 241 W CB -0.871 28.470 29.460 -0.197 0.000 1.791 241 W HN 0.027 nan 8.180 nan 0.000 0.266 242 Y N 1.957 122.471 120.300 0.356 0.000 2.377 242 Y HA 0.085 4.635 4.550 0.000 0.000 0.330 242 Y C 1.057 177.186 175.900 0.382 0.000 1.108 242 Y CA 0.313 58.684 58.100 0.451 0.000 1.308 242 Y CB 1.049 39.694 38.460 0.308 0.000 1.216 242 Y HN 0.170 nan 8.280 nan 0.000 0.518 243 K N 1.101 121.858 120.400 0.595 0.000 3.862 243 K HA 0.219 4.539 4.320 0.000 0.000 0.243 243 K C -0.227 176.585 176.600 0.354 0.000 1.020 243 K CA -0.782 55.718 56.287 0.354 0.000 1.799 243 K CB 0.358 32.960 32.500 0.170 0.000 2.987 243 K HN 0.581 nan 8.250 nan 0.000 0.818 244 N N 0.382 119.273 118.700 0.317 0.000 2.976 244 N HA 0.177 4.918 4.740 0.000 0.000 0.255 244 N C -0.569 175.084 175.510 0.238 0.000 1.312 244 N CA -0.395 52.810 53.050 0.258 0.000 0.897 244 N CB 0.467 39.063 38.487 0.181 0.000 1.184 244 N HN 0.305 nan 8.380 nan 0.000 0.497 245 c N 0.825 119.533 118.600 0.179 0.000 2.370 245 c HA 0.277 4.847 4.570 0.000 0.000 0.348 245 c C 0.215 174.601 174.090 0.493 0.000 1.477 245 c CA 0.055 56.552 56.329 0.281 0.000 2.302 245 c CB -0.296 42.340 42.510 0.211 0.000 2.220 245 c HN 0.779 nan 8.230 nan 0.000 0.625 246 H N -2.119 117.061 119.070 0.183 0.000 3.014 246 H HA 0.304 4.861 4.556 0.000 0.000 0.337 246 H C -0.957 174.431 175.328 0.100 0.000 1.320 246 H CA -0.262 56.032 56.048 0.409 0.000 1.128 246 H CB 1.147 31.198 29.762 0.481 0.000 1.862 246 H HN -0.113 nan 8.280 nan 0.000 0.536 247 T N 1.065 115.857 114.554 0.397 0.000 3.016 247 T HA 0.160 4.510 4.350 0.000 0.000 0.271 247 T C -0.104 174.616 174.700 0.034 0.000 0.968 247 T CA 0.583 62.677 62.100 -0.011 0.000 0.891 247 T CB 0.075 68.698 68.868 -0.409 0.000 1.149 247 T HN 0.730 nan 8.240 nan 0.000 0.524 248 S N 1.169 117.054 115.700 0.307 0.000 2.541 248 S HA 0.703 5.174 4.470 0.000 0.000 0.271 248 S C -1.109 173.148 174.600 -0.571 0.000 1.133 248 S CA -0.843 57.315 58.200 -0.070 0.000 0.876 248 S CB 2.067 65.180 63.200 -0.146 0.000 1.105 248 S HN -0.007 nan 8.310 nan 0.000 0.470 249 N N 0.971 119.221 118.700 -0.750 0.000 2.636 249 N HA 0.281 5.022 4.740 0.000 0.000 0.287 249 N C -0.141 174.863 175.510 -0.844 0.000 1.817 249 N CA -0.260 52.112 53.050 -1.131 0.000 0.842 249 N CB 0.081 38.056 38.487 -0.855 0.000 1.353 249 N HN 0.480 nan 8.380 nan 0.000 0.500 250 L N 0.122 120.718 121.223 -1.045 0.000 2.450 250 L HA 0.134 4.474 4.340 0.000 0.000 0.224 250 L C 0.917 177.592 176.870 -0.324 0.000 1.149 250 L CA 1.045 55.619 54.840 -0.444 0.000 0.816 250 L CB -0.415 41.565 42.059 -0.131 0.000 0.932 250 L HN 0.351 nan 8.230 nan 0.000 0.449 251 N N -0.523 117.963 118.700 -0.357 0.000 2.276 251 N HA 0.130 4.871 4.740 0.000 0.000 0.212 251 N C 0.910 176.407 175.510 -0.021 0.000 1.127 251 N CA 0.338 53.348 53.050 -0.067 0.000 0.834 251 N CB 0.279 38.919 38.487 0.254 0.000 1.014 251 N HN 0.218 nan 8.380 nan 0.000 0.491 252 G N 0.010 108.723 108.800 -0.146 0.000 2.553 252 G HA2 0.191 4.151 3.960 0.000 0.000 0.278 252 G HA3 0.191 4.151 3.960 0.000 0.000 0.278 252 G C 0.239 175.121 174.900 -0.031 0.000 1.349 252 G CA -0.520 44.535 45.100 -0.076 0.000 1.037 252 G HN 0.097 nan 8.290 nan 0.000 0.508 253 R N -1.128 119.341 120.500 -0.051 0.000 2.543 253 R HA 0.032 4.372 4.340 0.000 0.000 0.277 253 R C -0.877 175.408 176.300 -0.025 0.000 1.074 253 R CA -0.250 55.838 56.100 -0.020 0.000 1.076 253 R CB 0.699 30.954 30.300 -0.075 0.000 0.993 253 R HN 0.523 nan 8.270 nan 0.000 0.459 254 Y N 3.970 124.235 120.300 -0.059 0.000 2.530 254 Y HA 0.034 4.585 4.550 0.000 0.000 0.340 254 Y C 0.804 176.660 175.900 -0.073 0.000 1.247 254 Y CA 0.192 58.266 58.100 -0.043 0.000 1.727 254 Y CB -0.159 38.307 38.460 0.011 0.000 1.613 254 Y HN 0.525 nan 8.280 nan 0.000 0.464 255 L N 3.918 124.983 121.223 -0.263 0.000 2.558 255 L HA 0.157 4.497 4.340 0.000 0.000 0.225 255 L C 0.492 177.178 176.870 -0.308 0.000 1.128 255 L CA 0.093 54.766 54.840 -0.277 0.000 0.868 255 L CB -0.190 41.574 42.059 -0.493 0.000 1.006 255 L HN 0.503 nan 8.230 nan 0.000 0.454 256 R N 0.697 120.940 120.500 -0.429 0.000 2.958 256 R HA -0.119 4.221 4.340 0.000 0.000 0.277 256 R C 0.556 176.304 176.300 -0.919 0.000 0.940 256 R CA 0.222 55.917 56.100 -0.675 0.000 0.664 256 R CB -2.227 27.783 30.300 -0.484 0.000 1.551 256 R HN 0.576 nan 8.270 nan 0.000 0.455 257 G N -0.367 107.906 108.800 -0.878 0.000 2.508 257 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 257 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 257 G C -0.011 174.418 174.900 -0.784 0.000 1.287 257 G CA -0.011 44.454 45.100 -1.057 0.000 0.916 257 G HN 1.032 nan 8.290 nan 0.000 0.574 258 T N -0.742 113.552 114.554 -0.433 0.000 2.901 258 T HA 0.588 4.939 4.350 0.000 0.000 0.301 258 T C 0.149 174.791 174.700 -0.097 0.000 1.012 258 T CA 0.951 62.940 62.100 -0.184 0.000 1.135 258 T CB 0.678 69.532 68.868 -0.023 0.000 0.936 258 T HN 1.931 nan 8.240 nan 0.000 0.539 259 H N 0.223 119.228 119.070 -0.107 0.000 2.851 259 H HA 0.656 5.212 4.556 0.000 0.000 0.372 259 H C 0.996 176.318 175.328 -0.009 0.000 1.158 259 H CA -0.929 55.074 56.048 -0.075 0.000 1.159 259 H CB 1.274 30.979 29.762 -0.095 0.000 1.757 259 H HN 0.611 nan 8.280 nan 0.000 0.546 260 G N 1.177 110.020 108.800 0.072 0.000 2.403 260 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 260 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 260 G C 0.389 175.361 174.900 0.119 0.000 1.154 260 G CA 0.364 45.496 45.100 0.053 0.000 0.784 260 G HN 0.852 nan 8.290 nan 0.000 0.538 261 S N -0.329 115.483 115.700 0.186 0.000 2.566 261 S HA 0.263 4.733 4.470 0.000 0.000 0.280 261 S C -0.409 174.390 174.600 0.331 0.000 1.343 261 S CA -0.630 57.703 58.200 0.223 0.000 1.036 261 S CB 0.826 64.127 63.200 0.168 0.000 0.866 261 S HN 0.240 nan 8.310 nan 0.000 0.526 262 F N 2.732 122.769 119.950 0.145 0.000 2.371 262 F HA 0.533 5.061 4.527 0.000 0.000 0.363 262 F C 0.878 176.842 175.800 0.272 0.000 1.122 262 F CA -0.244 57.844 58.000 0.147 0.000 1.129 262 F CB 0.053 39.090 39.000 0.062 0.000 1.173 262 F HN 1.167 nan 8.300 nan 0.000 0.489 263 A N 4.253 126.890 122.820 -0.305 0.000 2.847 263 A HA -0.333 3.988 4.320 0.000 0.000 0.263 263 A C 0.878 178.577 177.584 0.192 0.000 1.391 263 A CA 1.347 53.239 52.037 -0.241 0.000 0.866 263 A CB -2.715 15.527 19.000 -1.263 0.000 1.057 263 A HN 0.986 nan 8.150 nan 0.000 0.673 264 N N -0.033 118.785 118.700 0.196 0.000 2.238 264 N HA 0.363 5.103 4.740 0.000 0.000 0.222 264 N C 0.575 176.036 175.510 -0.081 0.000 1.133 264 N CA 0.885 53.999 53.050 0.108 0.000 0.854 264 N CB -0.204 38.320 38.487 0.062 0.000 1.041 264 N HN 0.816 nan 8.380 nan 0.000 0.510 265 G N 0.238 108.962 108.800 -0.126 0.000 2.671 265 G HA2 0.540 4.501 3.960 0.000 0.000 0.275 265 G HA3 0.540 4.501 3.960 0.000 0.000 0.275 265 G C -0.329 174.508 174.900 -0.104 0.000 1.368 265 G CA -0.914 44.033 45.100 -0.255 0.000 1.044 265 G HN 0.191 nan 8.290 nan 0.000 0.543 266 I N 2.288 122.803 120.570 -0.092 0.000 2.352 266 I HA 0.102 4.273 4.170 0.000 0.000 0.303 266 I C -0.367 175.847 176.117 0.161 0.000 1.194 266 I CA -0.193 61.092 61.300 -0.025 0.000 1.518 266 I CB -0.681 37.299 38.000 -0.033 0.000 1.489 266 I HN 0.110 nan 8.210 nan 0.000 0.702 267 N N 5.147 123.922 118.700 0.125 0.000 2.370 267 N HA 0.384 5.125 4.740 0.000 0.000 0.303 267 N C -1.356 174.335 175.510 0.301 0.000 1.103 267 N CA -0.483 52.714 53.050 0.245 0.000 0.848 267 N CB 2.665 41.270 38.487 0.197 0.000 1.235 267 N HN 0.493 nan 8.380 nan 0.000 0.496 268 W N 3.075 124.456 121.300 0.135 0.000 2.728 268 W HA 0.179 4.839 4.660 0.000 0.000 0.324 268 W C 0.861 177.353 176.519 -0.046 0.000 1.012 268 W CA -0.594 56.789 57.345 0.063 0.000 1.279 268 W CB 1.216 30.734 29.460 0.098 0.000 1.289 268 W HN 0.705 nan 8.180 nan 0.000 0.418 269 K N 2.009 122.211 120.400 -0.330 0.000 2.044 269 K HA -0.225 4.096 4.320 0.000 0.000 0.210 269 K C 1.755 178.217 176.600 -0.231 0.000 1.049 269 K CA 2.821 58.819 56.287 -0.481 0.000 0.927 269 K CB -0.127 31.945 32.500 -0.714 0.000 0.713 269 K HN 0.317 nan 8.250 nan 0.000 0.443 270 S N -1.078 114.521 115.700 -0.168 0.000 2.561 270 S HA 0.073 4.543 4.470 0.000 0.000 0.225 270 S C 1.548 176.233 174.600 0.142 0.000 0.977 270 S CA 0.235 58.418 58.200 -0.028 0.000 0.926 270 S CB 0.227 63.398 63.200 -0.047 0.000 0.769 270 S HN 0.487 nan 8.310 nan 0.000 0.533 271 G N 2.051 111.054 108.800 0.337 0.000 2.549 271 G HA2 0.199 4.159 3.960 0.000 0.000 0.219 271 G HA3 0.199 4.159 3.960 0.000 0.000 0.219 271 G C 1.060 176.045 174.900 0.142 0.000 1.677 271 G CA -0.287 45.004 45.100 0.319 0.000 0.929 271 G HN 0.422 nan 8.290 nan 0.000 0.549 272 K N 0.518 121.001 120.400 0.138 0.000 2.358 272 K HA 0.365 4.685 4.320 0.000 0.000 0.200 272 K C 0.786 177.348 176.600 -0.063 0.000 1.030 272 K CA 0.486 56.704 56.287 -0.114 0.000 1.097 272 K CB 1.320 33.509 32.500 -0.519 0.000 0.862 272 K HN 0.658 nan 8.250 nan 0.000 0.534 273 G N 0.919 109.701 108.800 -0.030 0.000 2.685 273 G HA2 -0.288 3.672 3.960 0.000 0.000 0.387 273 G HA3 -0.288 3.672 3.960 0.000 0.000 0.387 273 G C -0.182 174.658 174.900 -0.099 0.000 1.324 273 G CA -0.658 44.371 45.100 -0.119 0.000 0.878 273 G HN 0.114 nan 8.290 nan 0.000 0.527 274 Y N 0.883 121.166 120.300 -0.029 0.000 2.578 274 Y HA 0.184 4.734 4.550 0.000 0.000 0.297 274 Y C 2.338 178.156 175.900 -0.137 0.000 1.176 274 Y CA 1.141 59.174 58.100 -0.111 0.000 1.315 274 Y CB 0.321 38.648 38.460 -0.220 0.000 1.031 274 Y HN 0.432 nan 8.280 nan 0.000 0.524 275 N N -1.317 117.345 118.700 -0.063 0.000 2.291 275 N HA 0.006 4.746 4.740 0.000 0.000 0.244 275 N C -1.283 173.856 175.510 -0.619 0.000 1.216 275 N CA 0.117 52.857 53.050 -0.516 0.000 0.879 275 N CB 0.645 38.992 38.487 -0.233 0.000 1.167 275 N HN 0.159 nan 8.380 nan 0.000 0.515 276 Y N 0.914 121.031 120.300 -0.305 0.000 2.346 276 Y HA 0.323 4.873 4.550 0.000 0.000 0.332 276 Y C -0.801 175.106 175.900 0.011 0.000 0.985 276 Y CA -0.795 57.217 58.100 -0.147 0.000 1.112 276 Y CB 1.545 39.869 38.460 -0.226 0.000 1.170 276 Y HN -0.220 nan 8.280 nan 0.000 0.447 277 S N 6.067 121.607 115.700 -0.266 0.000 2.438 277 S HA 0.442 4.912 4.470 0.000 0.000 0.316 277 S C -0.983 173.476 174.600 -0.236 0.000 1.084 277 S CA -0.347 57.750 58.200 -0.172 0.000 1.107 277 S CB 0.010 63.042 63.200 -0.281 0.000 0.981 277 S HN 0.584 nan 8.310 nan 0.000 0.466 278 Y N 3.164 123.469 120.300 0.007 0.000 2.459 278 Y HA 0.140 4.691 4.550 0.001 0.000 0.349 278 Y C 1.721 177.473 175.900 -0.246 0.000 1.266 278 Y CA 0.336 58.444 58.100 0.013 0.000 1.483 278 Y CB 0.580 39.021 38.460 -0.032 0.000 1.362 278 Y HN 0.692 nan 8.280 nan 0.000 0.628 279 K N 0.152 120.352 120.400 -0.333 0.000 2.128 279 K HA 0.160 4.480 4.320 0.000 0.000 0.202 279 K C -0.651 175.851 176.600 -0.165 0.000 1.050 279 K CA 0.716 56.571 56.287 -0.720 0.000 0.966 279 K CB 0.276 31.929 32.500 -1.413 0.000 0.759 279 K HN 0.404 nan 8.250 nan 0.000 0.454 280 V N 1.081 120.901 119.914 -0.156 0.000 2.656 280 V HA 0.312 4.432 4.120 0.000 0.000 0.307 280 V C -0.954 175.046 176.094 -0.157 0.000 1.051 280 V CA -0.857 61.372 62.300 -0.118 0.000 0.893 280 V CB 1.598 33.311 31.823 -0.183 0.000 0.999 280 V HN 0.294 nan 8.190 nan 0.000 0.426 281 S N 3.796 119.404 115.700 -0.154 0.000 2.547 281 S HA 0.760 5.231 4.470 0.000 0.000 0.281 281 S C -1.239 173.221 174.600 -0.233 0.000 1.118 281 S CA -0.623 57.441 58.200 -0.226 0.000 0.947 281 S CB 2.243 65.325 63.200 -0.196 0.000 1.053 281 S HN 0.761 nan 8.310 nan 0.000 0.482 282 E N 2.570 122.605 120.200 -0.275 0.000 2.290 282 E HA 0.399 4.749 4.350 0.000 0.000 0.274 282 E C -1.262 175.120 176.600 -0.362 0.000 0.889 282 E CA -0.475 55.739 56.400 -0.311 0.000 0.760 282 E CB 2.223 31.758 29.700 -0.276 0.000 1.206 282 E HN 0.701 nan 8.360 nan 0.000 0.419 283 M N 3.425 122.723 119.600 -0.503 0.000 2.243 283 M HA 0.436 4.916 4.480 0.000 0.000 0.324 283 M C -0.676 175.191 176.300 -0.722 0.000 1.031 283 M CA -0.630 54.283 55.300 -0.645 0.000 0.949 283 M CB 1.577 33.633 32.600 -0.906 0.000 1.615 283 M HN 0.301 nan 8.290 nan 0.000 0.430 284 K N 1.661 121.880 120.400 -0.303 0.000 2.502 284 K HA 0.833 5.153 4.320 0.000 0.000 0.257 284 K C -1.254 175.529 176.600 0.305 0.000 0.938 284 K CA -1.027 55.267 56.287 0.011 0.000 0.819 284 K CB 2.273 34.721 32.500 -0.088 0.000 1.333 284 K HN 0.535 nan 8.250 nan 0.000 0.434 285 V N -1.424 118.759 119.914 0.449 0.000 2.864 285 V HA 0.765 4.886 4.120 0.000 0.000 0.314 285 V C -0.754 175.529 176.094 0.315 0.000 1.073 285 V CA -0.965 61.586 62.300 0.418 0.000 0.956 285 V CB 1.756 33.724 31.823 0.243 0.000 1.023 285 V HN 0.987 nan 8.190 nan 0.000 0.435 286 R N 2.728 123.282 120.500 0.091 0.000 2.584 286 R HA 0.546 4.886 4.340 0.000 0.000 0.276 286 R C -3.123 173.075 176.300 -0.169 0.000 1.046 286 R CA -1.832 54.106 56.100 -0.271 0.000 0.906 286 R CB 2.886 32.567 30.300 -1.032 0.000 1.215 286 R HN 0.626 nan 8.270 nan 0.000 0.449 287 P HA -0.031 nan 4.420 nan 0.000 0.260 287 P C -0.483 176.750 177.300 -0.112 0.000 1.172 287 P CA 0.348 63.388 63.100 -0.099 0.000 0.760 287 P CB 0.644 32.284 31.700 -0.101 0.000 0.773 288 A N 0.000 122.788 122.820 -0.053 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 288 A CB 0.000 19.007 19.000 0.012 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486