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 1pya_1_F DATA FIRST_RESID 83 DATA SEQUENCE FTGVQGRVIG YDILRSPEVD KAKPLFTETQ WDGSELPIYD AKPLQDALVE DATA SEQUENCE YFGTEQDRRH YPAPGSFIVC ANKGVTAERP KNDADMKPGQ GYGVWSAIAI DATA SEQUENCE SFAKDPTKDS SMFVEDAGVW ETPNEDELLE YLEGRRKAMA KSIAECGQDA DATA SEQUENCE HASFESSWIG FAYTMMEPGQ IGNAITVAPY VSLPIDSIPG GSILTPDKDM DATA SEQUENCE EIMENLTMPE WLEKMGYKSL SANNALKY 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.995 175.800 0.325 0.000 0.967 83 F CA 0.000 58.138 58.000 0.229 0.000 1.383 83 F CB 0.000 39.076 39.000 0.126 0.000 1.145 84 T N 3.849 118.609 114.554 0.343 0.000 2.847 84 T HA 0.490 nan 4.350 nan 0.000 0.291 84 T C -1.090 173.737 174.700 0.212 0.000 0.998 84 T CA -1.584 60.706 62.100 0.316 0.000 0.967 84 T CB 1.449 70.426 68.868 0.181 0.000 0.954 84 T HN 0.512 8.769 8.240 0.207 0.108 0.441 85 G N 4.305 113.228 108.800 0.206 0.000 3.356 85 G HA2 0.083 nan 3.960 nan 0.000 0.178 85 G HA3 0.083 nan 3.960 nan 0.000 0.178 85 G C 0.922 175.893 174.900 0.118 0.000 1.175 85 G CA -0.501 44.688 45.100 0.149 0.000 0.840 85 G HN -0.320 8.104 8.290 0.223 0.000 0.658 86 V N -3.018 116.949 119.914 0.087 0.000 2.720 86 V HA -0.179 nan 4.120 nan 0.000 0.256 86 V C 0.675 176.811 176.094 0.070 0.000 1.082 86 V CA 2.558 64.900 62.300 0.069 0.000 1.101 86 V CB -0.860 30.991 31.823 0.047 0.000 0.693 86 V HN 0.183 8.418 8.190 0.076 0.000 0.479 87 Q N -1.384 118.467 119.800 0.084 0.000 2.319 87 Q HA 0.099 nan 4.340 nan 0.000 0.202 87 Q C 0.299 176.359 176.000 0.099 0.000 0.896 87 Q CA -0.488 55.364 55.803 0.082 0.000 0.942 87 Q CB 0.596 29.385 28.738 0.086 0.000 1.083 87 Q HN 0.287 8.576 8.270 0.095 0.038 0.510 88 G N -0.865 108.005 108.800 0.117 0.000 2.511 88 G HA2 0.231 nan 3.960 nan 0.000 0.318 88 G HA3 0.231 nan 3.960 nan 0.000 0.318 88 G C -1.926 173.025 174.900 0.086 0.000 1.210 88 G CA -0.391 44.780 45.100 0.119 0.000 0.969 88 G HN -0.299 8.012 8.290 0.115 0.048 0.484 89 R N -0.562 119.971 120.500 0.056 0.000 2.795 89 R HA 0.375 nan 4.340 nan 0.000 0.275 89 R C -1.357 174.949 176.300 0.010 0.000 0.981 89 R CA -0.759 55.359 56.100 0.029 0.000 0.917 89 R CB 3.529 33.816 30.300 -0.021 0.000 1.202 89 R HN 0.073 8.373 8.270 0.051 0.000 0.469 90 V N 2.057 121.985 119.914 0.024 0.000 2.448 90 V HA 0.308 nan 4.120 nan 0.000 0.295 90 V C -0.614 175.433 176.094 -0.078 0.000 1.025 90 V CA -1.251 61.049 62.300 -0.001 0.000 0.859 90 V CB 2.591 34.478 31.823 0.105 0.000 0.988 90 V HN 0.320 8.769 8.190 0.042 -0.234 0.431 91 I N 6.332 126.804 120.570 -0.163 0.000 2.668 91 I HA -0.258 nan 4.170 nan 0.000 0.285 91 I C 0.868 176.874 176.117 -0.185 0.000 1.168 91 I CA 1.508 62.658 61.300 -0.249 0.000 1.424 91 I CB -0.166 37.624 38.000 -0.349 0.000 1.377 91 I HN 0.503 8.614 8.210 -0.164 0.000 0.560 92 G N 5.158 113.842 108.800 -0.194 0.000 2.175 92 G HA2 -0.305 nan 3.960 nan 0.000 0.244 92 G HA3 -0.305 nan 3.960 nan 0.000 0.244 92 G C -1.551 173.258 174.900 -0.151 0.000 0.982 92 G CA 0.846 45.850 45.100 -0.160 0.000 0.641 92 G HN 0.756 8.904 8.290 -0.237 0.000 0.527 93 Y N 0.209 120.327 120.300 -0.304 0.000 3.011 93 Y HA 0.270 nan 4.550 nan 0.000 0.231 93 Y C -0.803 174.892 175.900 -0.343 0.000 0.983 93 Y CA 2.404 60.266 58.100 -0.398 0.000 1.429 93 Y CB 1.908 40.071 38.460 -0.494 0.000 1.491 93 Y HN -0.451 7.709 8.280 -0.087 0.067 0.444 94 D N -1.785 118.538 120.400 -0.128 0.000 2.262 94 D HA 0.038 nan 4.640 nan 0.000 0.212 94 D C 0.667 176.863 176.300 -0.172 0.000 0.964 94 D CA 2.752 56.656 54.000 -0.159 0.000 0.875 94 D CB 2.380 43.152 40.800 -0.047 0.000 0.996 94 D HN -0.258 8.112 8.370 -0.000 0.000 0.497 95 I N -7.379 113.084 120.570 -0.179 0.000 2.740 95 I HA 0.322 nan 4.170 nan 0.000 0.303 95 I C -0.909 175.059 176.117 -0.249 0.000 1.044 95 I CA -1.588 59.586 61.300 -0.209 0.000 1.064 95 I CB 3.632 41.489 38.000 -0.238 0.000 1.249 95 I HN -0.783 7.325 8.210 -0.170 0.000 0.433 96 L N -0.503 120.575 121.223 -0.241 0.000 3.739 96 L HA -0.428 nan 4.340 nan 0.000 0.442 96 L C -0.838 175.931 176.870 -0.168 0.000 1.241 96 L CA 1.007 55.714 54.840 -0.223 0.000 0.819 96 L CB -2.606 39.221 42.059 -0.387 0.000 1.679 96 L HN 0.459 8.564 8.230 -0.209 0.000 0.889 97 R N -1.295 119.103 120.500 -0.170 0.000 2.537 97 R HA -0.005 nan 4.340 nan 0.000 0.280 97 R C -0.554 175.671 176.300 -0.125 0.000 1.058 97 R CA -0.682 55.304 56.100 -0.190 0.000 1.057 97 R CB 0.829 30.965 30.300 -0.274 0.000 0.973 97 R HN -0.687 7.482 8.270 -0.168 0.000 0.438 98 S N 4.115 119.743 115.700 -0.120 0.000 2.505 98 S HA 0.284 nan 4.470 nan 0.000 0.276 98 S C 0.401 174.961 174.600 -0.067 0.000 1.274 98 S CA -3.728 54.434 58.200 -0.064 0.000 1.053 98 S CB 0.529 63.696 63.200 -0.055 0.000 0.919 98 S HN 0.041 8.163 8.310 -0.155 0.096 0.490 99 P HA -0.213 nan 4.420 nan 0.000 0.218 99 P C 0.950 178.252 177.300 0.004 0.000 1.146 99 P CA 2.303 65.392 63.100 -0.017 0.000 0.813 99 P CB 0.000 31.702 31.700 0.003 0.000 0.778 100 E N -3.171 117.041 120.200 0.021 0.000 2.268 100 E HA -0.214 nan 4.350 nan 0.000 0.195 100 E C 2.391 179.039 176.600 0.080 0.000 0.995 100 E CA 1.929 58.366 56.400 0.060 0.000 0.836 100 E CB -0.993 28.754 29.700 0.078 0.000 0.763 100 E HN -0.369 7.973 8.360 0.015 0.027 0.491 101 V N -0.939 118.974 119.914 -0.002 0.000 2.427 101 V HA -0.264 nan 4.120 nan 0.000 0.248 101 V C 2.034 178.170 176.094 0.071 0.000 1.051 101 V CA 3.771 66.052 62.300 -0.032 0.000 1.048 101 V CB -0.646 31.009 31.823 -0.280 0.000 0.666 101 V HN -0.068 7.942 8.190 -0.050 0.150 0.456 102 D N -0.930 119.475 120.400 0.010 0.000 2.162 102 D HA -0.038 nan 4.640 nan 0.000 0.203 102 D C 1.402 177.745 176.300 0.071 0.000 0.967 102 D CA 2.550 56.563 54.000 0.022 0.000 0.840 102 D CB -0.097 40.691 40.800 -0.020 0.000 0.972 102 D HN -0.423 7.813 8.370 -0.020 0.122 0.482 103 K N -2.953 117.493 120.400 0.077 0.000 2.486 103 K HA 0.000 nan 4.320 nan 0.000 0.194 103 K C -0.071 176.608 176.600 0.133 0.000 1.033 103 K CA -0.418 55.923 56.287 0.089 0.000 1.004 103 K CB -0.258 32.286 32.500 0.072 0.000 0.798 103 K HN -0.442 7.845 8.250 0.062 0.000 0.495 104 A N 1.147 124.083 122.820 0.194 0.000 2.440 104 A HA -0.032 nan 4.320 nan 0.000 0.251 104 A C -1.326 176.439 177.584 0.303 0.000 1.089 104 A CA 0.415 52.609 52.037 0.262 0.000 0.779 104 A CB 0.686 19.913 19.000 0.380 0.000 1.022 104 A HN -0.547 7.656 8.150 0.197 0.066 0.492 105 K N 4.025 124.540 120.400 0.192 0.000 2.138 105 K HA 0.454 nan 4.320 nan 0.000 0.263 105 K C -2.133 174.363 176.600 -0.172 0.000 0.965 105 K CA -3.942 52.388 56.287 0.071 0.000 0.868 105 K CB 1.086 33.596 32.500 0.015 0.000 1.083 105 K HN 0.142 8.478 8.250 0.144 0.000 0.443 106 P HA 0.009 nan 4.420 nan 0.000 0.269 106 P C -0.994 176.039 177.300 -0.446 0.000 1.209 106 P CA 0.075 62.622 63.100 -0.921 0.000 0.776 106 P CB 0.694 31.853 31.700 -0.902 0.000 0.876 107 L N -0.808 120.165 121.223 -0.417 0.000 2.162 107 L HA 0.024 nan 4.340 nan 0.000 0.205 107 L C -0.010 176.880 176.870 0.034 0.000 1.086 107 L CA 1.718 56.483 54.840 -0.124 0.000 0.778 107 L CB 0.858 42.900 42.059 -0.029 0.000 0.928 107 L HN 0.516 8.386 8.230 -0.600 0.000 0.446 108 F N -7.639 112.189 119.950 -0.203 0.000 2.926 108 F HA 0.259 nan 4.527 nan 0.000 0.321 108 F C -2.877 172.824 175.800 -0.166 0.000 1.168 108 F CA -0.585 57.325 58.000 -0.151 0.000 0.890 108 F CB 0.423 39.359 39.000 -0.106 0.000 1.357 108 F HN -0.868 7.043 8.300 -0.648 0.000 0.468 109 T N -4.661 109.901 114.554 0.013 0.000 2.916 109 T HA 0.504 nan 4.350 nan 0.000 0.292 109 T C -0.680 174.076 174.700 0.093 0.000 1.064 109 T CA -2.092 59.960 62.100 -0.080 0.000 1.011 109 T CB 2.638 71.468 68.868 -0.062 0.000 1.152 109 T HN 0.095 8.447 8.240 0.186 0.000 0.510 110 E N -1.139 119.083 120.200 0.037 0.000 2.256 110 E HA 0.387 nan 4.350 nan 0.000 0.267 110 E C -0.658 175.975 176.600 0.055 0.000 0.892 110 E CA -1.760 54.694 56.400 0.091 0.000 0.775 110 E CB 3.944 33.701 29.700 0.094 0.000 1.207 110 E HN 0.384 8.616 8.360 -0.033 0.108 0.420 111 T N 4.401 118.989 114.554 0.057 0.000 2.845 111 T HA 0.304 nan 4.350 nan 0.000 0.288 111 T C -0.638 174.095 174.700 0.054 0.000 0.980 111 T CA -0.272 61.850 62.100 0.036 0.000 1.071 111 T CB 0.424 69.309 68.868 0.028 0.000 0.941 111 T HN 0.142 8.423 8.240 0.068 0.000 0.487 112 Q N 4.951 124.765 119.800 0.022 0.000 2.185 112 Q HA 0.335 nan 4.340 nan 0.000 0.225 112 Q C 1.952 177.955 176.000 0.005 0.000 0.983 112 Q CA -1.538 54.291 55.803 0.044 0.000 0.950 112 Q CB 1.961 30.683 28.738 -0.027 0.000 1.176 112 Q HN 0.530 8.789 8.270 -0.017 0.000 0.510 113 W N 1.171 122.492 121.300 0.036 0.000 2.392 113 W HA -0.251 nan 4.660 nan 0.000 0.279 113 W C -0.558 175.989 176.519 0.046 0.000 1.225 113 W CA 2.280 59.648 57.345 0.039 0.000 1.233 113 W CB -0.618 28.862 29.460 0.034 0.000 1.122 113 W HN 0.746 9.158 8.180 0.386 0.000 0.561 114 D N -1.946 117.854 120.400 -1.001 0.000 2.328 114 D HA -0.047 nan 4.640 nan 0.000 0.226 114 D C 1.342 177.410 176.300 -0.388 0.000 1.066 114 D CA -0.748 52.714 54.000 -0.896 0.000 0.861 114 D CB -0.964 39.046 40.800 -1.316 0.000 0.912 114 D HN -0.647 6.899 8.370 -1.327 0.029 0.521 115 G N -0.339 108.320 108.800 -0.234 0.000 2.225 115 G HA2 -0.386 nan 3.960 nan 0.000 0.254 115 G HA3 -0.386 nan 3.960 nan 0.000 0.254 115 G C -0.017 174.815 174.900 -0.114 0.000 0.988 115 G CA 0.017 45.042 45.100 -0.125 0.000 0.625 115 G HN 0.158 8.139 8.290 -0.207 0.185 0.527 116 S N 0.789 116.398 115.700 -0.152 0.000 2.600 116 S HA 0.005 nan 4.470 nan 0.000 0.265 116 S C -0.779 173.789 174.600 -0.053 0.000 1.325 116 S CA -0.114 58.029 58.200 -0.095 0.000 1.002 116 S CB 1.154 64.291 63.200 -0.105 0.000 0.921 116 S HN -0.459 7.920 8.310 -0.234 -0.209 0.554 117 E N -0.358 119.825 120.200 -0.030 0.000 2.249 117 E HA 0.325 nan 4.350 nan 0.000 0.280 117 E C -0.997 175.598 176.600 -0.008 0.000 1.016 117 E CA -0.868 55.522 56.400 -0.016 0.000 0.830 117 E CB 0.706 30.393 29.700 -0.021 0.000 1.081 117 E HN 0.166 8.507 8.360 -0.031 0.000 0.395 118 L N 4.782 126.002 121.223 -0.005 0.000 2.262 118 L HA 0.533 nan 4.340 nan 0.000 0.288 118 L C -2.371 174.441 176.870 -0.096 0.000 1.035 118 L CA -3.925 50.916 54.840 0.003 0.000 0.820 118 L CB 2.374 44.457 42.059 0.040 0.000 1.204 118 L HN 0.642 8.832 8.230 -0.007 0.035 0.424 119 P HA 0.274 nan 4.420 nan 0.000 0.276 119 P C -1.653 175.363 177.300 -0.473 0.000 1.235 119 P CA -0.490 62.413 63.100 -0.328 0.000 0.772 119 P CB 0.318 31.855 31.700 -0.273 0.000 0.871 120 I N 4.817 124.946 120.570 -0.736 0.000 2.336 120 I HA 0.495 nan 4.170 nan 0.000 0.292 120 I C -1.383 174.244 176.117 -0.818 0.000 0.991 120 I CA -0.704 60.150 61.300 -0.743 0.000 1.227 120 I CB 1.714 39.079 38.000 -1.057 0.000 1.366 120 I HN 0.447 8.166 8.210 -0.819 0.000 0.466 121 Y N 5.618 125.486 120.300 -0.719 0.000 2.650 121 Y HA 0.239 nan 4.550 nan 0.000 0.331 121 Y C -1.526 174.162 175.900 -0.354 0.000 1.082 121 Y CA -1.985 55.711 58.100 -0.674 0.000 1.171 121 Y CB 2.958 40.596 38.460 -1.371 0.000 1.326 121 Y HN 0.940 8.842 8.280 -0.457 0.104 0.513 122 D N -0.355 120.066 120.400 0.034 0.000 2.256 122 D HA 0.016 nan 4.640 nan 0.000 0.250 122 D C 0.103 176.562 176.300 0.264 0.000 1.093 122 D CA -0.940 53.129 54.000 0.115 0.000 0.882 122 D CB 1.092 41.974 40.800 0.136 0.000 1.185 122 D HN 0.388 8.796 8.370 0.063 0.000 0.437 123 A N 4.908 127.849 122.820 0.203 0.000 2.276 123 A HA 0.048 nan 4.320 nan 0.000 0.212 123 A C 0.788 178.446 177.584 0.123 0.000 1.230 123 A CA 0.963 53.145 52.037 0.241 0.000 0.844 123 A CB 0.427 19.484 19.000 0.096 0.000 0.860 123 A HN 0.476 8.555 8.150 0.082 0.121 0.486 124 K N 0.376 120.857 120.400 0.134 0.000 2.063 124 K HA -0.189 nan 4.320 nan 0.000 0.208 124 K C -1.321 175.335 176.600 0.093 0.000 1.048 124 K CA 4.829 61.177 56.287 0.101 0.000 0.928 124 K CB -1.911 30.688 32.500 0.164 0.000 0.713 124 K HN 0.421 8.691 8.250 0.173 0.083 0.442 125 P HA -0.173 nan 4.420 nan 0.000 0.218 125 P C 1.427 178.717 177.300 -0.016 0.000 1.148 125 P CA 2.663 65.795 63.100 0.053 0.000 0.822 125 P CB -0.449 31.283 31.700 0.054 0.000 0.784 126 L N -2.381 118.808 121.223 -0.057 0.000 2.109 126 L HA -0.213 nan 4.340 nan 0.000 0.207 126 L C 2.428 179.239 176.870 -0.098 0.000 1.086 126 L CA 2.286 57.062 54.840 -0.107 0.000 0.760 126 L CB -0.846 41.129 42.059 -0.139 0.000 0.910 126 L HN -0.501 7.692 8.230 -0.019 0.026 0.437 127 Q N -0.264 119.469 119.800 -0.111 0.000 2.050 127 Q HA -0.428 nan 4.340 nan 0.000 0.202 127 Q C 2.651 178.620 176.000 -0.052 0.000 0.980 127 Q CA 3.494 59.180 55.803 -0.194 0.000 0.840 127 Q CB -0.276 28.175 28.738 -0.478 0.000 0.898 127 Q HN -0.192 8.024 8.270 -0.089 0.000 0.424 128 D N -0.514 119.918 120.400 0.054 0.000 2.144 128 D HA -0.254 nan 4.640 nan 0.000 0.199 128 D C 1.952 178.299 176.300 0.078 0.000 0.984 128 D CA 3.060 57.145 54.000 0.141 0.000 0.834 128 D CB -0.587 40.298 40.800 0.143 0.000 0.955 128 D HN -0.056 8.335 8.370 0.035 0.000 0.465 129 A N -0.583 122.247 122.820 0.016 0.000 1.933 129 A HA -0.190 nan 4.320 nan 0.000 0.218 129 A C 1.957 179.525 177.584 -0.026 0.000 1.175 129 A CA 2.907 54.941 52.037 -0.006 0.000 0.628 129 A CB -0.516 18.441 19.000 -0.071 0.000 0.814 129 A HN -0.440 7.597 8.150 -0.009 0.108 0.444 130 L N -1.849 119.322 121.223 -0.088 0.000 2.141 130 L HA -0.250 nan 4.340 nan 0.000 0.209 130 L C 1.527 178.349 176.870 -0.081 0.000 1.094 130 L CA 3.055 57.779 54.840 -0.193 0.000 0.763 130 L CB 0.218 42.107 42.059 -0.283 0.000 0.908 130 L HN -0.590 7.586 8.230 -0.090 0.000 0.437 131 V N -1.170 118.770 119.914 0.043 0.000 2.719 131 V HA -0.311 nan 4.120 nan 0.000 0.252 131 V C 1.606 177.780 176.094 0.134 0.000 1.065 131 V CA 3.490 65.858 62.300 0.113 0.000 1.086 131 V CB -0.802 31.107 31.823 0.144 0.000 0.700 131 V HN -0.576 7.646 8.190 0.053 0.000 0.467 132 E N 1.076 121.370 120.200 0.156 0.000 2.110 132 E HA -0.371 nan 4.350 nan 0.000 0.193 132 E C 1.765 178.585 176.600 0.366 0.000 0.988 132 E CA 3.166 59.713 56.400 0.245 0.000 0.804 132 E CB -0.543 29.343 29.700 0.311 0.000 0.745 132 E HN -0.326 8.030 8.360 0.129 0.082 0.458 133 Y N 1.259 121.655 120.300 0.161 0.000 2.176 133 Y HA -0.312 nan 4.550 nan 0.000 0.291 133 Y C 2.075 178.228 175.900 0.422 0.000 1.122 133 Y CA 3.739 61.971 58.100 0.219 0.000 1.128 133 Y CB 0.393 38.791 38.460 -0.103 0.000 1.005 133 Y HN -0.356 8.078 8.280 0.257 0.000 0.509 134 F N -3.463 116.543 119.950 0.094 0.000 2.367 134 F HA -0.019 nan 4.527 nan 0.000 0.298 134 F C 0.828 176.635 175.800 0.012 0.000 1.094 134 F CA 0.240 58.270 58.000 0.050 0.000 1.409 134 F CB -0.050 39.025 39.000 0.125 0.000 1.064 134 F HN -0.139 8.324 8.300 0.272 0.000 0.528 135 G N -1.954 106.951 108.800 0.174 0.000 2.796 135 G HA2 -0.419 nan 3.960 nan 0.000 0.571 135 G HA3 -0.419 nan 3.960 nan 0.000 0.571 135 G C -1.261 173.665 174.900 0.042 0.000 1.370 135 G CA -0.433 44.684 45.100 0.029 0.000 0.856 135 G HN -0.526 7.762 8.290 0.197 0.119 0.538 136 T N -3.944 110.594 114.554 -0.027 0.000 2.870 136 T HA 0.237 nan 4.350 nan 0.000 0.277 136 T C 0.796 175.434 174.700 -0.103 0.000 1.000 136 T CA -2.024 60.056 62.100 -0.033 0.000 0.982 136 T CB 3.453 72.303 68.868 -0.029 0.000 1.249 136 T HN 0.040 8.143 8.240 -0.061 0.100 0.589 137 E N -0.683 119.453 120.200 -0.106 0.000 2.150 137 E HA -0.233 nan 4.350 nan 0.000 0.193 137 E C 1.730 178.250 176.600 -0.135 0.000 0.985 137 E CA 3.442 59.751 56.400 -0.150 0.000 0.814 137 E CB -0.227 29.406 29.700 -0.111 0.000 0.752 137 E HN 0.407 8.724 8.360 -0.073 0.000 0.466 138 Q N -4.465 115.277 119.800 -0.096 0.000 2.424 138 Q HA -0.020 nan 4.340 nan 0.000 0.204 138 Q C -0.074 175.876 176.000 -0.084 0.000 0.933 138 Q CA 0.590 56.344 55.803 -0.081 0.000 0.929 138 Q CB 0.426 29.128 28.738 -0.060 0.000 1.037 138 Q HN -0.319 7.882 8.270 -0.082 0.020 0.511 139 D N -0.180 120.162 120.400 -0.098 0.000 2.517 139 D HA 0.110 nan 4.640 nan 0.000 0.263 139 D C -1.925 174.297 176.300 -0.130 0.000 1.233 139 D CA -0.732 53.206 54.000 -0.103 0.000 0.849 139 D CB 0.379 41.125 40.800 -0.090 0.000 1.261 139 D HN -0.561 7.575 8.370 -0.104 0.171 0.516 140 R N 1.081 121.500 120.500 -0.135 0.000 2.390 140 R HA 0.318 nan 4.340 nan 0.000 0.291 140 R C -0.282 175.970 176.300 -0.080 0.000 1.070 140 R CA 0.376 56.395 56.100 -0.136 0.000 1.014 140 R CB 0.667 30.821 30.300 -0.243 0.000 1.007 140 R HN 0.220 8.420 8.270 -0.117 0.000 0.466 141 R N 2.550 123.011 120.500 -0.065 0.000 2.400 141 R HA 0.375 nan 4.340 nan 0.000 0.112 141 R C 1.027 177.092 176.300 -0.391 0.000 1.488 141 R CA -0.544 55.353 56.100 -0.340 0.000 1.275 141 R CB 2.124 32.188 30.300 -0.394 0.000 1.084 141 R HN 0.434 8.654 8.270 0.050 0.081 0.426 142 H N 0.878 119.919 119.070 -0.048 0.000 2.498 142 H HA 0.242 nan 4.556 nan 0.000 0.239 142 H C -0.628 174.588 175.328 -0.188 0.000 1.586 142 H CA -1.224 54.719 56.048 -0.174 0.000 1.164 142 H CB -1.337 28.198 29.762 -0.378 0.000 1.597 142 H HN -0.112 8.037 8.280 -0.218 0.000 0.516 143 Y N -1.018 119.154 120.300 -0.213 0.000 2.281 143 Y HA 0.125 nan 4.550 nan 0.000 0.337 143 Y C -1.764 173.886 175.900 -0.416 0.000 1.304 143 Y CA -3.269 54.530 58.100 -0.502 0.000 1.465 143 Y CB -1.245 37.019 38.460 -0.326 0.000 1.350 143 Y HN -0.626 7.552 8.280 -0.053 0.070 0.575 144 P HA -0.064 nan 4.420 nan 0.000 0.268 144 P C -1.687 175.473 177.300 -0.233 0.000 1.205 144 P CA -0.564 62.361 63.100 -0.291 0.000 0.771 144 P CB 0.577 32.146 31.700 -0.219 0.000 0.858 145 A N 4.563 127.270 122.820 -0.188 0.000 2.520 145 A HA 0.019 nan 4.320 nan 0.000 0.235 145 A C -1.028 176.530 177.584 -0.043 0.000 1.065 145 A CA -1.101 50.851 52.037 -0.142 0.000 0.764 145 A CB -0.321 18.634 19.000 -0.077 0.000 1.002 145 A HN 0.179 8.243 8.150 -0.144 0.000 0.502 146 P HA -0.032 nan 4.420 nan 0.000 0.271 146 P C -0.013 177.287 177.300 0.001 0.000 1.233 146 P CA 0.969 64.084 63.100 0.024 0.000 0.764 146 P CB -0.703 31.027 31.700 0.050 0.000 0.825 147 G N 5.288 114.070 108.800 -0.029 0.000 2.141 147 G HA2 -0.297 nan 3.960 nan 0.000 0.231 147 G HA3 -0.297 nan 3.960 nan 0.000 0.231 147 G C -0.200 174.668 174.900 -0.053 0.000 0.984 147 G CA -0.239 44.830 45.100 -0.051 0.000 0.660 147 G HN 0.400 8.666 8.290 -0.040 0.000 0.525 148 S N 1.175 116.850 115.700 -0.041 0.000 2.603 148 S HA 0.021 nan 4.470 nan 0.000 0.268 148 S C 0.096 174.661 174.600 -0.059 0.000 1.317 148 S CA -0.100 58.126 58.200 0.043 0.000 1.012 148 S CB 1.151 64.371 63.200 0.034 0.000 0.926 148 S HN -0.397 7.849 8.310 -0.045 0.037 0.539 149 F N 1.503 121.461 119.950 0.014 0.000 2.350 149 F HA 0.134 nan 4.527 nan 0.000 0.365 149 F C -0.627 175.192 175.800 0.032 0.000 1.122 149 F CA -0.007 58.005 58.000 0.020 0.000 1.139 149 F CB 0.470 39.479 39.000 0.016 0.000 1.220 149 F HN -0.047 8.530 8.300 0.462 0.000 0.499 150 I N 6.249 126.873 120.570 0.089 0.000 2.354 150 I HA 0.132 nan 4.170 nan 0.000 0.286 150 I C -1.136 175.052 176.117 0.119 0.000 1.007 150 I CA -1.528 59.839 61.300 0.111 0.000 1.167 150 I CB 0.026 38.072 38.000 0.077 0.000 1.320 150 I HN 0.160 8.365 8.210 -0.009 0.000 0.458 151 V N 8.853 128.853 119.914 0.143 0.000 2.637 151 V HA 0.080 nan 4.120 nan 0.000 0.296 151 V C -1.322 174.885 176.094 0.188 0.000 1.046 151 V CA 0.120 62.489 62.300 0.115 0.000 1.066 151 V CB 1.475 33.327 31.823 0.047 0.000 0.968 151 V HN 0.320 8.602 8.190 0.154 0.000 0.483 152 C N 5.997 125.377 119.300 0.133 0.000 2.609 152 C HA 0.564 nan 4.460 nan 0.000 0.313 152 C C -1.328 173.713 174.990 0.084 0.000 1.175 152 C CA -1.696 57.410 59.018 0.148 0.000 1.434 152 C CB 3.071 30.848 27.740 0.062 0.000 2.005 152 C HN 0.006 8.282 8.230 0.077 0.000 0.471 153 A N 4.648 127.521 122.820 0.089 0.000 2.376 153 A HA 0.168 nan 4.320 nan 0.000 0.298 153 A C -2.478 175.046 177.584 -0.100 0.000 1.271 153 A CA -0.137 51.881 52.037 -0.031 0.000 0.926 153 A CB -0.069 18.845 19.000 -0.142 0.000 1.141 153 A HN 0.730 8.987 8.150 0.177 0.000 0.539 154 N N 2.341 121.007 118.700 -0.057 0.000 2.284 154 N HA 0.670 nan 4.740 nan 0.000 0.289 154 N C -1.917 173.567 175.510 -0.044 0.000 1.179 154 N CA -0.666 52.349 53.050 -0.058 0.000 0.774 154 N CB 3.322 41.790 38.487 -0.032 0.000 1.548 154 N HN -0.131 8.228 8.380 -0.035 0.000 0.473 155 K N -0.489 119.883 120.400 -0.045 0.000 2.522 155 K HA 0.425 nan 4.320 nan 0.000 0.275 155 K C -2.210 174.366 176.600 -0.040 0.000 1.006 155 K CA -1.369 54.894 56.287 -0.039 0.000 0.890 155 K CB 4.390 36.864 32.500 -0.043 0.000 1.475 155 K HN 0.667 8.888 8.250 -0.050 0.000 0.441 156 G N -1.514 107.258 108.800 -0.046 0.000 2.601 156 G HA2 0.461 nan 3.960 nan 0.000 0.291 156 G HA3 0.461 nan 3.960 nan 0.000 0.291 156 G C -2.736 172.126 174.900 -0.064 0.000 1.456 156 G CA 0.162 45.234 45.100 -0.047 0.000 0.804 156 G HN -0.276 7.985 8.290 -0.048 0.000 0.499 157 V N -0.513 119.359 119.914 -0.070 0.000 2.851 157 V HA 0.527 nan 4.120 nan 0.000 0.307 157 V C -2.128 173.939 176.094 -0.046 0.000 1.129 157 V CA -1.338 60.916 62.300 -0.077 0.000 0.932 157 V CB 4.200 35.936 31.823 -0.146 0.000 1.024 157 V HN 0.323 8.479 8.190 -0.057 0.000 0.426 158 T N 3.332 117.867 114.554 -0.032 0.000 2.912 158 T HA 0.898 nan 4.350 nan 0.000 0.288 158 T C -1.794 172.898 174.700 -0.013 0.000 1.030 158 T CA -2.568 59.523 62.100 -0.015 0.000 1.020 158 T CB 2.383 71.244 68.868 -0.012 0.000 1.056 158 T HN -0.019 8.200 8.240 -0.034 0.000 0.480 159 A N 0.785 123.604 122.820 -0.001 0.000 2.594 159 A HA 0.501 nan 4.320 nan 0.000 0.295 159 A C -2.980 174.601 177.584 -0.006 0.000 1.071 159 A CA -0.421 51.614 52.037 -0.005 0.000 0.685 159 A CB 3.379 22.385 19.000 0.010 0.000 1.285 159 A HN 0.461 8.615 8.150 0.007 0.000 0.405 160 E N 0.285 120.471 120.200 -0.024 0.000 2.183 160 E HA 0.611 nan 4.350 nan 0.000 0.271 160 E C -1.480 175.081 176.600 -0.064 0.000 0.919 160 E CA -2.230 54.151 56.400 -0.032 0.000 0.781 160 E CB 3.182 32.862 29.700 -0.033 0.000 1.140 160 E HN -0.122 8.219 8.360 -0.032 0.000 0.402 161 R N 4.567 125.029 120.500 -0.064 0.000 2.229 161 R HA 0.465 nan 4.340 nan 0.000 0.328 161 R C -1.878 174.368 176.300 -0.091 0.000 1.009 161 R CA -3.120 52.909 56.100 -0.118 0.000 0.864 161 R CB 1.184 31.433 30.300 -0.084 0.000 1.085 161 R HN 0.584 8.833 8.270 -0.035 0.000 0.453 162 P HA -0.049 nan 4.420 nan 0.000 0.267 162 P C 0.030 177.300 177.300 -0.050 0.000 1.200 162 P CA -0.229 62.828 63.100 -0.073 0.000 0.772 162 P CB 0.616 32.267 31.700 -0.081 0.000 0.855 163 K N 2.463 122.844 120.400 -0.031 0.000 2.148 163 K HA -0.210 nan 4.320 nan 0.000 0.204 163 K C 0.044 176.636 176.600 -0.013 0.000 1.050 163 K CA 1.939 58.216 56.287 -0.017 0.000 0.942 163 K CB -0.068 32.425 32.500 -0.011 0.000 0.724 163 K HN 0.366 8.598 8.250 -0.030 0.000 0.446 164 N N -1.935 116.754 118.700 -0.017 0.000 2.926 164 N HA 0.004 nan 4.740 nan 0.000 0.201 164 N C -2.258 173.244 175.510 -0.014 0.000 1.419 164 N CA 0.491 53.535 53.050 -0.009 0.000 0.838 164 N CB 0.257 38.742 38.487 -0.004 0.000 1.534 164 N HN -0.514 7.826 8.380 -0.025 0.025 0.569 165 D N 1.514 121.900 120.400 -0.023 0.000 2.964 165 D HA 0.204 nan 4.640 nan 0.000 0.234 165 D C -0.763 175.520 176.300 -0.027 0.000 1.223 165 D CA -0.729 53.255 54.000 -0.026 0.000 0.889 165 D CB 2.259 43.037 40.800 -0.037 0.000 1.609 165 D HN -0.252 8.101 8.370 -0.028 0.000 0.523 166 A N 3.326 126.139 122.820 -0.012 0.000 1.930 166 A HA -0.047 nan 4.320 nan 0.000 0.215 166 A C -0.208 177.370 177.584 -0.010 0.000 1.176 166 A CA 0.957 52.995 52.037 0.003 0.000 0.632 166 A CB 0.507 19.514 19.000 0.011 0.000 0.819 166 A HN 0.267 8.411 8.150 -0.010 0.000 0.445 167 D N -1.615 118.772 120.400 -0.021 0.000 2.312 167 D HA -0.084 nan 4.640 nan 0.000 0.252 167 D C -1.394 174.875 176.300 -0.053 0.000 1.150 167 D CA 0.069 54.052 54.000 -0.028 0.000 0.870 167 D CB 0.775 41.561 40.800 -0.022 0.000 1.153 167 D HN -0.406 8.191 8.370 -0.020 -0.238 0.457 168 M N 2.474 122.036 119.600 -0.063 0.000 2.129 168 M HA 0.123 nan 4.480 nan 0.000 0.348 168 M C -0.419 175.842 176.300 -0.065 0.000 1.116 168 M CA -0.645 54.600 55.300 -0.092 0.000 1.022 168 M CB 2.114 34.635 32.600 -0.132 0.000 1.599 168 M HN 0.176 8.438 8.290 -0.046 0.000 0.449 169 K N 6.022 126.386 120.400 -0.060 0.000 2.098 169 K HA 0.316 nan 4.320 nan 0.000 0.244 169 K C -1.340 175.233 176.600 -0.044 0.000 1.014 169 K CA -1.617 54.643 56.287 -0.045 0.000 0.917 169 K CB -0.574 31.903 32.500 -0.038 0.000 1.072 169 K HN 0.296 8.896 8.250 -0.069 -0.392 0.477 170 P HA -0.329 nan 4.420 nan 0.000 0.227 170 P C 1.046 178.329 177.300 -0.029 0.000 1.106 170 P CA 2.407 65.490 63.100 -0.028 0.000 0.998 170 P CB 0.100 31.787 31.700 -0.021 0.000 0.769 171 G N -3.019 105.763 108.800 -0.030 0.000 3.562 171 G HA2 0.062 nan 3.960 nan 0.000 0.279 171 G HA3 0.062 nan 3.960 nan 0.000 0.279 171 G C -2.117 172.761 174.900 -0.036 0.000 1.314 171 G CA -0.716 44.367 45.100 -0.028 0.000 1.189 171 G HN 0.437 8.709 8.290 -0.030 0.000 0.562 172 Q N -1.313 118.458 119.800 -0.049 0.000 2.413 172 Q HA 0.626 nan 4.340 nan 0.000 0.276 172 Q C -1.273 174.672 176.000 -0.091 0.000 1.099 172 Q CA -0.901 54.857 55.803 -0.075 0.000 0.814 172 Q CB 3.946 32.626 28.738 -0.097 0.000 1.379 172 Q HN -0.659 7.516 8.270 -0.048 0.067 0.436 173 G N -1.507 107.219 108.800 -0.124 0.000 2.430 173 G HA2 0.313 nan 3.960 nan 0.000 0.300 173 G HA3 0.313 nan 3.960 nan 0.000 0.300 173 G C -2.178 172.632 174.900 -0.150 0.000 1.330 173 G CA 0.717 45.748 45.100 -0.115 0.000 0.813 173 G HN 0.006 8.214 8.290 -0.137 0.000 0.487 174 Y N -2.729 117.583 120.300 0.020 0.000 2.509 174 Y HA 0.113 nan 4.550 nan 0.000 0.270 174 Y C -0.716 175.287 175.900 0.172 0.000 1.103 174 Y CA 1.323 59.470 58.100 0.079 0.000 1.278 174 Y CB 2.352 40.849 38.460 0.063 0.000 1.087 174 Y HN 0.311 8.742 8.280 0.252 0.000 0.542 175 G N -4.690 104.342 108.800 0.387 0.000 2.682 175 G HA2 0.499 nan 3.960 nan 0.000 0.290 175 G HA3 0.499 nan 3.960 nan 0.000 0.290 175 G C -3.238 171.879 174.900 0.362 0.000 1.425 175 G CA -0.357 44.977 45.100 0.389 0.000 0.807 175 G HN -0.755 7.755 8.290 0.366 0.000 0.482 176 V N -0.214 119.902 119.914 0.337 0.000 2.760 176 V HA 0.927 nan 4.120 nan 0.000 0.309 176 V C -2.287 174.017 176.094 0.351 0.000 1.077 176 V CA -2.031 60.417 62.300 0.247 0.000 0.910 176 V CB 3.579 35.482 31.823 0.133 0.000 1.008 176 V HN 0.448 8.852 8.190 0.356 0.000 0.424 177 W N 4.116 125.553 121.300 0.228 0.000 3.032 177 W HA 0.834 nan 4.660 nan 0.000 0.335 177 W C -2.749 173.906 176.519 0.226 0.000 1.154 177 W CA -2.469 55.026 57.345 0.250 0.000 1.204 177 W CB 2.953 32.547 29.460 0.222 0.000 1.416 177 W HN 0.893 8.959 8.180 -0.189 0.000 0.521 178 S N -1.689 114.290 115.700 0.466 0.000 2.599 178 S HA 0.918 nan 4.470 nan 0.000 0.294 178 S C -1.994 172.924 174.600 0.530 0.000 1.094 178 S CA -1.710 56.677 58.200 0.313 0.000 0.931 178 S CB 3.214 66.497 63.200 0.138 0.000 1.093 178 S HN 0.738 9.384 8.310 0.560 0.000 0.488 179 A N -0.436 122.593 122.820 0.347 0.000 2.549 179 A HA 0.934 nan 4.320 nan 0.000 0.297 179 A C -2.658 174.929 177.584 0.004 0.000 1.061 179 A CA -0.782 51.356 52.037 0.169 0.000 0.690 179 A CB 3.593 22.788 19.000 0.325 0.000 1.287 179 A HN 0.756 9.039 8.150 0.222 0.000 0.402 180 I N 0.661 121.159 120.570 -0.120 0.000 2.619 180 I HA 0.730 nan 4.170 nan 0.000 0.292 180 I C -3.026 173.029 176.117 -0.104 0.000 1.100 180 I CA -1.676 59.578 61.300 -0.077 0.000 1.043 180 I CB 4.401 42.357 38.000 -0.073 0.000 1.239 180 I HN 0.418 8.482 8.210 -0.243 0.000 0.420 181 A N 7.516 130.307 122.820 -0.048 0.000 2.343 181 A HA 0.866 nan 4.320 nan 0.000 0.308 181 A C -2.837 174.665 177.584 -0.137 0.000 1.092 181 A CA -2.006 49.972 52.037 -0.099 0.000 0.751 181 A CB 3.077 22.001 19.000 -0.127 0.000 1.203 181 A HN 0.757 8.910 8.150 0.005 0.000 0.452 182 I N 2.757 123.169 120.570 -0.264 0.000 2.378 182 I HA 0.561 nan 4.170 nan 0.000 0.291 182 I C -2.280 173.408 176.117 -0.715 0.000 0.992 182 I CA -2.295 58.601 61.300 -0.674 0.000 1.154 182 I CB 3.288 40.831 38.000 -0.763 0.000 1.315 182 I HN 0.401 8.518 8.210 -0.155 0.000 0.448 183 S N 9.341 124.518 115.700 -0.871 0.000 2.596 183 S HA 0.487 nan 4.470 nan 0.000 0.318 183 S C -1.159 173.018 174.600 -0.704 0.000 1.097 183 S CA -1.306 56.434 58.200 -0.765 0.000 1.080 183 S CB 1.210 63.735 63.200 -1.125 0.000 0.991 183 S HN 0.652 8.395 8.310 -0.944 0.000 0.471 184 F N 5.246 125.138 119.950 -0.097 0.000 2.427 184 F HA 0.217 nan 4.527 nan 0.000 0.352 184 F C -1.005 174.982 175.800 0.312 0.000 1.100 184 F CA -0.364 57.654 58.000 0.029 0.000 1.191 184 F CB 0.841 39.813 39.000 -0.046 0.000 1.128 184 F HN 0.544 8.831 8.300 -0.021 0.000 0.533 185 A N 5.190 128.307 122.820 0.496 0.000 2.440 185 A HA 0.024 nan 4.320 nan 0.000 0.251 185 A C -0.229 177.500 177.584 0.242 0.000 1.089 185 A CA -0.094 52.173 52.037 0.384 0.000 0.779 185 A CB 0.241 19.394 19.000 0.255 0.000 1.022 185 A HN 0.358 8.757 8.150 0.414 0.000 0.492 186 K N 2.626 123.112 120.400 0.144 0.000 2.057 186 K HA -0.286 nan 4.320 nan 0.000 0.207 186 K C 0.258 176.906 176.600 0.079 0.000 1.049 186 K CA 2.159 58.508 56.287 0.104 0.000 0.931 186 K CB 0.459 32.991 32.500 0.053 0.000 0.714 186 K HN 0.247 8.542 8.250 0.075 0.000 0.440 187 D N -1.848 118.589 120.400 0.062 0.000 2.458 187 D HA 0.445 nan 4.640 nan 0.000 0.258 187 D C -1.823 174.517 176.300 0.067 0.000 1.134 187 D CA -3.556 50.477 54.000 0.055 0.000 0.915 187 D CB 0.011 40.834 40.800 0.037 0.000 1.028 187 D HN -0.342 8.058 8.370 0.050 0.000 0.508 188 P HA -0.038 nan 4.420 nan 0.000 0.239 188 P C -0.252 177.087 177.300 0.066 0.000 1.184 188 P CA 0.852 64.008 63.100 0.093 0.000 0.760 188 P CB 0.100 31.863 31.700 0.105 0.000 0.884 189 T N -7.932 106.651 114.554 0.048 0.000 3.067 189 T HA 0.036 nan 4.350 nan 0.000 0.257 189 T C 0.829 175.547 174.700 0.030 0.000 1.105 189 T CA 1.323 63.444 62.100 0.036 0.000 1.104 189 T CB 0.052 68.936 68.868 0.027 0.000 0.925 189 T HN -0.458 7.965 8.240 0.046 -0.155 0.498 190 K N -0.522 119.896 120.400 0.032 0.000 2.367 190 K HA 0.168 nan 4.320 nan 0.000 0.198 190 K C -0.217 176.395 176.600 0.019 0.000 1.132 190 K CA 0.894 57.194 56.287 0.021 0.000 0.941 190 K CB 2.313 34.826 32.500 0.021 0.000 1.052 190 K HN -0.316 7.925 8.250 0.039 0.032 0.507 191 D N 0.174 120.594 120.400 0.032 0.000 2.248 191 D HA 0.186 nan 4.640 nan 0.000 0.246 191 D C -1.413 174.939 176.300 0.085 0.000 1.027 191 D CA -0.338 53.682 54.000 0.034 0.000 0.853 191 D CB 1.394 42.195 40.800 0.001 0.000 1.243 191 D HN -0.273 8.123 8.370 0.043 0.000 0.462 192 S N 0.807 116.564 115.700 0.095 0.000 2.580 192 S HA 0.056 nan 4.470 nan 0.000 0.274 192 S C 0.499 175.293 174.600 0.323 0.000 1.329 192 S CA -0.052 58.251 58.200 0.172 0.000 1.036 192 S CB 0.990 64.261 63.200 0.119 0.000 0.919 192 S HN 0.151 8.487 8.310 0.044 0.000 0.515 193 S N 2.964 118.820 115.700 0.260 0.000 2.592 193 S HA 0.294 nan 4.470 nan 0.000 0.271 193 S C -1.446 173.181 174.600 0.045 0.000 1.326 193 S CA 0.444 58.734 58.200 0.150 0.000 1.024 193 S CB 1.135 64.312 63.200 -0.039 0.000 0.921 193 S HN 0.103 8.534 8.310 0.201 0.000 0.527 194 M N 2.299 121.725 119.600 -0.290 0.000 2.457 194 M HA 0.394 nan 4.480 nan 0.000 0.300 194 M C -2.521 173.379 176.300 -0.666 0.000 1.141 194 M CA -0.457 54.602 55.300 -0.401 0.000 0.901 194 M CB 4.190 36.654 32.600 -0.227 0.000 1.687 194 M HN 0.318 8.301 8.290 -0.513 0.000 0.449 195 F N 2.182 121.868 119.950 -0.441 0.000 2.421 195 F HA 0.587 nan 4.527 nan 0.000 0.337 195 F C -0.615 174.984 175.800 -0.334 0.000 1.105 195 F CA -0.738 57.053 58.000 -0.348 0.000 1.049 195 F CB 1.236 40.084 39.000 -0.253 0.000 1.139 195 F HN -0.191 7.836 8.300 -0.454 0.000 0.479 196 V N 4.610 124.495 119.914 -0.049 0.000 2.540 196 V HA 0.293 nan 4.120 nan 0.000 0.302 196 V C -1.578 174.512 176.094 -0.007 0.000 1.035 196 V CA -1.368 60.900 62.300 -0.053 0.000 0.873 196 V CB 3.305 35.087 31.823 -0.069 0.000 0.992 196 V HN 0.650 8.810 8.190 -0.049 0.000 0.428 197 E N 6.038 126.234 120.200 -0.006 0.000 2.277 197 E HA 0.767 nan 4.350 nan 0.000 0.266 197 E C -1.912 174.711 176.600 0.039 0.000 0.901 197 E CA -1.554 54.848 56.400 0.003 0.000 0.782 197 E CB 2.919 32.599 29.700 -0.034 0.000 1.228 197 E HN 0.228 8.579 8.360 -0.015 0.000 0.424 198 D N -0.452 119.995 120.400 0.077 0.000 2.599 198 D HA 0.224 nan 4.640 nan 0.000 0.252 198 D C -2.450 173.833 176.300 -0.029 0.000 1.232 198 D CA -1.067 52.992 54.000 0.100 0.000 0.819 198 D CB 3.614 44.589 40.800 0.292 0.000 1.401 198 D HN -0.075 8.344 8.370 0.081 0.000 0.429 199 A N -0.049 122.572 122.820 -0.333 0.000 2.594 199 A HA 0.723 nan 4.320 nan 0.000 0.296 199 A C -2.083 174.905 177.584 -0.993 0.000 1.056 199 A CA -0.318 51.281 52.037 -0.729 0.000 0.693 199 A CB 2.907 21.715 19.000 -0.321 0.000 1.278 199 A HN 0.048 8.050 8.150 -0.247 0.000 0.408 200 G N -0.906 107.024 108.800 -1.450 0.000 2.600 200 G HA2 0.209 nan 3.960 nan 0.000 0.293 200 G HA3 0.209 nan 3.960 nan 0.000 0.293 200 G C -3.091 171.545 174.900 -0.440 0.000 1.408 200 G CA -0.086 44.590 45.100 -0.708 0.000 0.782 200 G HN 0.330 7.545 8.290 -1.792 0.000 0.482 201 V N 0.011 119.935 119.914 0.017 0.000 2.472 201 V HA 0.527 nan 4.120 nan 0.000 0.290 201 V C -0.501 175.805 176.094 0.353 0.000 1.037 201 V CA -1.716 60.674 62.300 0.150 0.000 0.908 201 V CB 1.535 33.396 31.823 0.064 0.000 0.985 201 V HN 0.113 8.354 8.190 0.086 0.000 0.454 202 W N 7.529 128.951 121.300 0.203 0.000 2.391 202 W HA 0.239 nan 4.660 nan 0.000 0.311 202 W C -1.215 175.387 176.519 0.138 0.000 1.087 202 W CA -1.293 56.139 57.345 0.145 0.000 1.209 202 W CB 2.559 32.120 29.460 0.170 0.000 1.273 202 W HN 0.867 9.218 8.180 0.460 0.105 0.482 203 E N 4.916 124.600 120.200 -0.861 0.000 2.496 203 E HA 0.117 nan 4.350 nan 0.000 0.202 203 E C -1.657 174.586 176.600 -0.596 0.000 1.021 203 E CA -0.540 55.566 56.400 -0.489 0.000 1.015 203 E CB 0.309 29.795 29.700 -0.357 0.000 1.102 203 E HN 0.295 7.889 8.360 -1.276 0.000 0.452 204 T N -5.078 108.897 114.554 -0.964 0.000 2.906 204 T HA 0.558 nan 4.350 nan 0.000 0.295 204 T C -2.182 172.145 174.700 -0.621 0.000 1.061 204 T CA -3.159 58.546 62.100 -0.657 0.000 1.000 204 T CB 1.654 70.323 68.868 -0.332 0.000 1.103 204 T HN -0.665 6.612 8.240 -1.604 0.000 0.486 205 P HA 0.020 nan 4.420 nan 0.000 0.245 205 P C -1.455 175.801 177.300 -0.073 0.000 1.212 205 P CA 0.259 63.066 63.100 -0.488 0.000 0.774 205 P CB 0.283 31.654 31.700 -0.548 0.000 0.999 206 N N 0.972 119.683 118.700 0.019 0.000 2.422 206 N HA 0.054 nan 4.740 nan 0.000 0.266 206 N C 0.087 175.647 175.510 0.083 0.000 1.007 206 N CA -1.671 51.411 53.050 0.053 0.000 0.941 206 N CB 1.655 40.159 38.487 0.029 0.000 1.115 206 N HN -0.691 7.623 8.380 0.042 0.091 0.492 207 E N 5.989 126.198 120.200 0.015 0.000 2.150 207 E HA -0.330 nan 4.350 nan 0.000 0.193 207 E C 1.193 177.682 176.600 -0.185 0.000 0.985 207 E CA 3.383 59.734 56.400 -0.081 0.000 0.814 207 E CB 0.112 29.812 29.700 0.001 0.000 0.752 207 E HN 0.628 9.004 8.360 0.027 0.000 0.466 208 D N -1.072 119.263 120.400 -0.109 0.000 2.178 208 D HA -0.217 nan 4.640 nan 0.000 0.202 208 D C 2.522 178.721 176.300 -0.170 0.000 0.974 208 D CA 3.331 57.254 54.000 -0.128 0.000 0.841 208 D CB -0.554 40.206 40.800 -0.067 0.000 0.953 208 D HN -0.171 8.353 8.370 -0.055 -0.188 0.478 209 E N 0.067 120.196 120.200 -0.118 0.000 2.106 209 E HA -0.278 nan 4.350 nan 0.000 0.192 209 E C 2.398 178.712 176.600 -0.478 0.000 0.984 209 E CA 2.438 58.785 56.400 -0.088 0.000 0.806 209 E CB -0.054 29.769 29.700 0.204 0.000 0.750 209 E HN -0.684 7.873 8.360 -0.055 -0.230 0.458 210 L N 0.575 121.264 121.223 -0.889 0.000 2.046 210 L HA -0.288 nan 4.340 nan 0.000 0.208 210 L C 1.397 177.697 176.870 -0.950 0.000 1.077 210 L CA 3.073 56.974 54.840 -1.564 0.000 0.747 210 L CB -0.327 40.860 42.059 -1.454 0.000 0.896 210 L HN -0.551 7.269 8.230 -0.566 0.070 0.432 211 L N -3.103 117.712 121.223 -0.679 0.000 2.083 211 L HA -0.509 nan 4.340 nan 0.000 0.209 211 L C 2.000 178.619 176.870 -0.418 0.000 1.083 211 L CA 3.185 57.708 54.840 -0.528 0.000 0.752 211 L CB -0.723 41.123 42.059 -0.356 0.000 0.899 211 L HN 0.135 8.006 8.230 -0.597 0.000 0.433 212 E N -0.326 119.679 120.200 -0.324 0.000 2.110 212 E HA -0.407 nan 4.350 nan 0.000 0.193 212 E C 1.979 178.424 176.600 -0.259 0.000 0.988 212 E CA 2.391 58.651 56.400 -0.233 0.000 0.804 212 E CB -1.260 28.358 29.700 -0.137 0.000 0.745 212 E HN -0.140 8.034 8.360 -0.309 0.000 0.458 213 Y N 1.355 121.365 120.300 -0.483 0.000 2.242 213 Y HA -0.328 nan 4.550 nan 0.000 0.291 213 Y C 1.690 177.228 175.900 -0.603 0.000 1.137 213 Y CA 3.174 60.992 58.100 -0.470 0.000 1.181 213 Y CB 0.253 38.370 38.460 -0.571 0.000 0.989 213 Y HN -0.471 7.599 8.280 -0.349 0.000 0.527 214 L N -1.626 119.112 121.223 -0.809 0.000 2.083 214 L HA -0.376 nan 4.340 nan 0.000 0.209 214 L C 2.248 178.605 176.870 -0.855 0.000 1.083 214 L CA 2.631 56.764 54.840 -1.178 0.000 0.752 214 L CB -1.008 40.279 42.059 -1.287 0.000 0.899 214 L HN 0.114 7.924 8.230 -0.700 0.000 0.433 215 E N -1.768 118.129 120.200 -0.506 0.000 2.153 215 E HA -0.333 nan 4.350 nan 0.000 0.194 215 E C 2.475 178.920 176.600 -0.259 0.000 0.988 215 E CA 2.366 58.609 56.400 -0.262 0.000 0.811 215 E CB -0.716 28.871 29.700 -0.189 0.000 0.746 215 E HN -0.532 7.539 8.360 -0.480 0.000 0.466 216 G N -3.247 105.341 108.800 -0.353 0.000 2.448 216 G HA2 -0.212 nan 3.960 nan 0.000 0.218 216 G HA3 -0.212 nan 3.960 nan 0.000 0.218 216 G C 1.231 175.931 174.900 -0.334 0.000 1.135 216 G CA 1.064 45.968 45.100 -0.326 0.000 0.784 216 G HN -0.270 7.698 8.290 -0.398 0.083 0.543 217 R N 1.522 121.744 120.500 -0.463 0.000 2.090 217 R HA -0.165 nan 4.340 nan 0.000 0.228 217 R C 2.423 178.750 176.300 0.045 0.000 1.110 217 R CA 0.741 56.674 56.100 -0.278 0.000 0.973 217 R CB -1.225 28.827 30.300 -0.412 0.000 0.869 217 R HN -0.618 7.117 8.270 -0.650 0.144 0.440 218 R N -0.402 120.217 120.500 0.199 0.000 2.119 218 R HA -0.403 nan 4.340 nan 0.000 0.246 218 R C 2.456 178.915 176.300 0.264 0.000 1.146 218 R CA 3.797 60.063 56.100 0.278 0.000 0.962 218 R CB -0.543 29.984 30.300 0.379 0.000 0.863 218 R HN -0.397 7.975 8.270 0.170 0.000 0.442 219 K N -1.321 119.135 120.400 0.093 0.000 2.057 219 K HA -0.257 nan 4.320 nan 0.000 0.206 219 K C 2.125 178.750 176.600 0.040 0.000 1.050 219 K CA 2.775 59.058 56.287 -0.006 0.000 0.935 219 K CB -0.717 31.627 32.500 -0.261 0.000 0.715 219 K HN -0.651 7.585 8.250 -0.024 0.000 0.439 220 A N -0.448 122.375 122.820 0.006 0.000 1.902 220 A HA -0.231 nan 4.320 nan 0.000 0.217 220 A C 2.580 180.202 177.584 0.064 0.000 1.181 220 A CA 3.043 55.095 52.037 0.025 0.000 0.623 220 A CB -0.824 18.181 19.000 0.009 0.000 0.818 220 A HN -0.446 7.613 8.150 -0.037 0.069 0.443 221 M N -1.990 117.660 119.600 0.084 0.000 2.200 221 M HA -0.364 nan 4.480 nan 0.000 0.265 221 M C 2.033 178.368 176.300 0.058 0.000 1.066 221 M CA 3.702 59.046 55.300 0.074 0.000 1.127 221 M CB 0.094 32.737 32.600 0.071 0.000 1.379 221 M HN 0.312 8.577 8.290 0.093 0.080 0.420 222 A N -0.368 122.509 122.820 0.096 0.000 1.930 222 A HA -0.280 nan 4.320 nan 0.000 0.217 222 A C 1.730 179.371 177.584 0.095 0.000 1.175 222 A CA 3.294 55.389 52.037 0.097 0.000 0.627 222 A CB -0.921 18.206 19.000 0.212 0.000 0.815 222 A HN 0.284 8.444 8.150 0.139 0.073 0.443 223 K N -1.617 118.838 120.400 0.092 0.000 2.097 223 K HA -0.262 nan 4.320 nan 0.000 0.205 223 K C 2.140 178.784 176.600 0.073 0.000 1.050 223 K CA 2.173 58.508 56.287 0.079 0.000 0.938 223 K CB -0.473 32.063 32.500 0.060 0.000 0.718 223 K HN -0.011 8.295 8.250 0.094 0.000 0.442 224 S N 1.164 116.902 115.700 0.063 0.000 2.356 224 S HA -0.287 nan 4.470 nan 0.000 0.223 224 S C 2.209 176.845 174.600 0.059 0.000 1.032 224 S CA 4.174 62.407 58.200 0.056 0.000 1.005 224 S CB -0.351 62.876 63.200 0.046 0.000 0.867 224 S HN -0.533 7.725 8.310 0.062 0.089 0.449 225 I N 1.334 121.929 120.570 0.042 0.000 2.163 225 I HA -0.548 nan 4.170 nan 0.000 0.243 225 I C 1.453 177.663 176.117 0.156 0.000 1.085 225 I CA 4.237 65.558 61.300 0.035 0.000 1.347 225 I CB -0.314 37.652 38.000 -0.057 0.000 1.044 225 I HN 0.003 8.232 8.210 0.031 0.000 0.408 226 A N -1.120 121.791 122.820 0.151 0.000 1.902 226 A HA -0.372 nan 4.320 nan 0.000 0.217 226 A C 2.091 179.780 177.584 0.176 0.000 1.181 226 A CA 3.413 55.568 52.037 0.196 0.000 0.623 226 A CB -1.071 18.019 19.000 0.151 0.000 0.818 226 A HN -0.152 8.065 8.150 0.111 0.000 0.443 227 E N -1.696 118.575 120.200 0.118 0.000 2.072 227 E HA -0.350 nan 4.350 nan 0.000 0.191 227 E C 2.300 178.938 176.600 0.064 0.000 0.985 227 E CA 2.983 59.430 56.400 0.079 0.000 0.801 227 E CB 0.021 29.757 29.700 0.060 0.000 0.750 227 E HN -0.360 8.063 8.360 0.105 0.000 0.452 228 C N -0.707 118.653 119.300 0.100 0.000 2.425 228 C HA -0.220 nan 4.460 nan 0.000 0.277 228 C C 2.485 177.558 174.990 0.137 0.000 1.280 228 C CA 4.292 63.381 59.018 0.119 0.000 1.744 228 C CB -1.418 26.416 27.740 0.157 0.000 1.989 228 C HN 0.308 8.602 8.230 0.106 0.000 0.491 229 G N -0.819 108.120 108.800 0.232 0.000 2.421 229 G HA2 -0.388 nan 3.960 nan 0.000 0.216 229 G HA3 -0.388 nan 3.960 nan 0.000 0.216 229 G C 1.024 175.861 174.900 -0.105 0.000 1.171 229 G CA 1.894 47.128 45.100 0.223 0.000 0.775 229 G HN 0.239 8.683 8.290 0.271 0.008 0.543 230 Q N 1.602 121.311 119.800 -0.152 0.000 2.170 230 Q HA -0.287 nan 4.340 nan 0.000 0.203 230 Q C 2.958 178.526 176.000 -0.720 0.000 0.976 230 Q CA 3.077 58.534 55.803 -0.576 0.000 0.858 230 Q CB -0.043 28.571 28.738 -0.207 0.000 0.907 230 Q HN -0.273 8.019 8.270 0.038 0.000 0.433 231 D N -0.499 119.690 120.400 -0.351 0.000 2.149 231 D HA -0.228 nan 4.640 nan 0.000 0.198 231 D C 0.469 176.578 176.300 -0.318 0.000 0.990 231 D CA 2.688 56.523 54.000 -0.274 0.000 0.839 231 D CB -0.388 40.352 40.800 -0.100 0.000 0.948 231 D HN -0.202 7.968 8.370 -0.191 0.084 0.460 232 A N -4.286 118.355 122.820 -0.299 0.000 2.503 232 A HA 0.083 nan 4.320 nan 0.000 0.263 232 A C -0.490 176.953 177.584 -0.236 0.000 1.258 232 A CA -1.129 50.788 52.037 -0.200 0.000 0.936 232 A CB 0.550 19.493 19.000 -0.094 0.000 1.070 232 A HN -0.794 7.176 8.150 -0.269 0.019 0.522 233 H N -2.294 116.503 119.070 -0.456 0.000 2.557 233 H HA -0.442 nan 4.556 nan 0.000 0.319 233 H C -1.251 174.008 175.328 -0.114 0.000 1.102 233 H CA 1.146 56.787 56.048 -0.678 0.000 1.126 233 H CB -2.841 26.537 29.762 -0.639 0.000 1.498 233 H HN -0.476 6.970 8.280 -1.060 0.199 0.411 234 A N -1.199 121.593 122.820 -0.047 0.000 2.305 234 A HA 0.357 nan 4.320 nan 0.000 0.322 234 A C -1.394 176.070 177.584 -0.199 0.000 1.187 234 A CA -1.225 50.725 52.037 -0.144 0.000 0.825 234 A CB 1.976 20.758 19.000 -0.363 0.000 1.164 234 A HN -0.037 7.905 8.150 -0.168 0.107 0.498 235 S N 2.435 118.002 115.700 -0.221 0.000 2.509 235 S HA 0.710 nan 4.470 nan 0.000 0.297 235 S C -1.290 173.076 174.600 -0.389 0.000 1.118 235 S CA -2.479 55.589 58.200 -0.220 0.000 1.074 235 S CB 1.228 64.376 63.200 -0.087 0.000 1.038 235 S HN 0.062 8.435 8.310 -0.126 -0.139 0.498 236 F N 4.186 124.198 119.950 0.103 0.000 2.561 236 F HA 0.386 nan 4.527 nan 0.000 0.321 236 F C -1.300 174.553 175.800 0.089 0.000 1.065 236 F CA -0.891 57.167 58.000 0.097 0.000 0.934 236 F CB 2.715 41.759 39.000 0.073 0.000 1.215 236 F HN 0.495 9.166 8.300 0.049 -0.342 0.471 237 E N 1.244 121.646 120.200 0.336 0.000 2.060 237 E HA -0.072 nan 4.350 nan 0.000 0.189 237 E C -0.113 176.645 176.600 0.264 0.000 0.974 237 E CA 1.592 58.147 56.400 0.258 0.000 0.808 237 E CB 1.533 31.398 29.700 0.275 0.000 0.768 237 E HN 0.752 9.363 8.360 0.419 0.000 0.453 238 S N -3.613 112.274 115.700 0.312 0.000 2.567 238 S HA 0.259 nan 4.470 nan 0.000 0.270 238 S C -2.001 172.695 174.600 0.160 0.000 1.152 238 S CA -0.654 57.700 58.200 0.257 0.000 0.835 238 S CB 2.757 66.206 63.200 0.415 0.000 1.115 238 S HN -0.713 7.814 8.310 0.362 0.000 0.459 239 S N 0.778 116.448 115.700 -0.051 0.000 2.513 239 S HA 0.759 nan 4.470 nan 0.000 0.299 239 S C -1.764 172.702 174.600 -0.224 0.000 1.087 239 S CA -0.326 57.804 58.200 -0.117 0.000 1.012 239 S CB 2.826 65.910 63.200 -0.193 0.000 1.044 239 S HN 0.354 8.591 8.310 -0.121 0.000 0.485 240 W N 2.332 123.556 121.300 -0.126 0.000 2.424 240 W HA 0.466 nan 4.660 nan 0.000 0.318 240 W C -1.169 175.262 176.519 -0.146 0.000 1.016 240 W CA -1.040 56.262 57.345 -0.073 0.000 1.268 240 W CB 1.536 30.948 29.460 -0.079 0.000 1.297 240 W HN 0.586 8.834 8.180 0.114 0.000 0.428 241 I N 3.840 124.391 120.570 -0.032 0.000 2.378 241 I HA 0.737 nan 4.170 nan 0.000 0.291 241 I C -0.355 175.603 176.117 -0.265 0.000 0.992 241 I CA -1.267 59.925 61.300 -0.180 0.000 1.154 241 I CB 1.675 39.558 38.000 -0.194 0.000 1.315 241 I HN 0.751 8.936 8.210 -0.041 0.000 0.448 242 G N 5.719 114.270 108.800 -0.415 0.000 2.619 242 G HA2 0.574 nan 3.960 nan 0.000 0.296 242 G HA3 0.574 nan 3.960 nan 0.000 0.296 242 G C -2.751 171.799 174.900 -0.583 0.000 1.334 242 G CA -1.231 43.649 45.100 -0.366 0.000 0.934 242 G HN 0.590 8.630 8.290 -0.417 0.000 0.476 243 F N -1.430 118.575 119.950 0.093 0.000 2.588 243 F HA 0.685 nan 4.527 nan 0.000 0.314 243 F C -1.721 174.210 175.800 0.218 0.000 1.069 243 F CA -1.928 56.175 58.000 0.172 0.000 0.931 243 F CB 4.489 43.593 39.000 0.173 0.000 1.260 243 F HN 0.024 8.401 8.300 0.128 0.000 0.465 244 A N 0.065 123.171 122.820 0.477 0.000 2.413 244 A HA 0.738 nan 4.320 nan 0.000 0.307 244 A C -2.744 175.114 177.584 0.456 0.000 1.087 244 A CA -1.633 50.624 52.037 0.367 0.000 0.750 244 A CB 3.336 22.486 19.000 0.250 0.000 1.296 244 A HN 0.754 9.235 8.150 0.553 0.000 0.423 245 Y N -3.871 116.573 120.300 0.240 0.000 2.689 245 Y HA 0.687 nan 4.550 nan 0.000 0.333 245 Y C -1.949 174.048 175.900 0.160 0.000 1.208 245 Y CA -1.285 56.950 58.100 0.224 0.000 1.055 245 Y CB 1.294 39.878 38.460 0.206 0.000 1.304 245 Y HN -0.382 7.716 8.280 -0.141 0.097 0.455 246 T N 0.778 115.478 114.554 0.244 0.000 2.894 246 T HA 0.357 nan 4.350 nan 0.000 0.309 246 T C -2.402 172.468 174.700 0.283 0.000 1.208 246 T CA -1.311 60.877 62.100 0.147 0.000 1.016 246 T CB 1.744 70.656 68.868 0.073 0.000 1.192 246 T HN 0.590 9.057 8.240 0.378 0.000 0.491 247 M N 3.924 123.669 119.600 0.240 0.000 2.205 247 M HA 0.592 nan 4.480 nan 0.000 0.344 247 M C -0.702 175.704 176.300 0.176 0.000 1.085 247 M CA -2.172 53.277 55.300 0.249 0.000 1.001 247 M CB 1.173 33.916 32.600 0.238 0.000 1.626 247 M HN 0.347 8.740 8.290 0.173 0.000 0.442 248 M N 3.989 123.691 119.600 0.171 0.000 2.249 248 M HA 0.150 nan 4.480 nan 0.000 0.351 248 M C -0.289 176.075 176.300 0.106 0.000 1.180 248 M CA -0.729 54.639 55.300 0.112 0.000 1.127 248 M CB 0.655 33.303 32.600 0.080 0.000 1.546 248 M HN 0.912 9.221 8.290 0.211 0.107 0.461 249 E N 3.584 123.828 120.200 0.073 0.000 2.392 249 E HA 0.129 nan 4.350 nan 0.000 0.259 249 E C -2.036 174.589 176.600 0.042 0.000 1.108 249 E CA -1.666 54.770 56.400 0.061 0.000 0.916 249 E CB -0.114 29.613 29.700 0.044 0.000 0.989 249 E HN 0.070 8.789 8.360 0.063 -0.322 0.432 250 P HA -0.292 nan 4.420 nan 0.000 0.262 250 P C -0.523 176.777 177.300 0.001 0.000 1.182 250 P CA 0.915 64.021 63.100 0.009 0.000 0.761 250 P CB 0.009 31.717 31.700 0.015 0.000 0.795 251 G N 2.958 111.750 108.800 -0.013 0.000 2.182 251 G HA2 -0.449 nan 3.960 nan 0.000 0.248 251 G HA3 -0.449 nan 3.960 nan 0.000 0.248 251 G C -1.177 173.720 174.900 -0.005 0.000 1.042 251 G CA 0.232 45.325 45.100 -0.012 0.000 0.775 251 G HN 0.380 8.471 8.290 -0.027 0.182 0.501 252 Q N -2.195 117.604 119.800 -0.002 0.000 2.377 252 Q HA 0.299 nan 4.340 nan 0.000 0.271 252 Q C -1.696 174.307 176.000 0.004 0.000 1.077 252 Q CA -1.868 53.939 55.803 0.006 0.000 0.820 252 Q CB 3.842 32.591 28.738 0.019 0.000 1.347 252 Q HN -0.680 7.587 8.270 -0.006 0.000 0.444 253 I N 0.777 121.350 120.570 0.006 0.000 2.377 253 I HA 0.551 nan 4.170 nan 0.000 0.293 253 I C -1.027 175.101 176.117 0.018 0.000 0.987 253 I CA -2.242 59.062 61.300 0.006 0.000 1.185 253 I CB 2.011 40.011 38.000 -0.001 0.000 1.341 253 I HN 0.424 8.638 8.210 0.006 0.000 0.455 254 G N 7.371 116.187 108.800 0.027 0.000 2.416 254 G HA2 0.327 nan 3.960 nan 0.000 0.329 254 G HA3 0.327 nan 3.960 nan 0.000 0.329 254 G C -2.674 172.245 174.900 0.031 0.000 1.173 254 G CA -1.090 44.035 45.100 0.041 0.000 0.929 254 G HN 0.684 8.989 8.290 0.025 0.000 0.475 255 N N 1.463 120.181 118.700 0.030 0.000 2.399 255 N HA 0.402 nan 4.740 nan 0.000 0.284 255 N C -1.791 173.736 175.510 0.029 0.000 1.025 255 N CA -0.690 52.371 53.050 0.018 0.000 0.885 255 N CB 3.100 41.593 38.487 0.010 0.000 1.339 255 N HN 0.106 8.507 8.380 0.035 0.000 0.487 256 A N 6.434 129.266 122.820 0.022 0.000 2.304 256 A HA 0.557 nan 4.320 nan 0.000 0.314 256 A C -2.126 175.467 177.584 0.015 0.000 1.187 256 A CA -1.630 50.433 52.037 0.043 0.000 0.810 256 A CB 2.330 21.372 19.000 0.070 0.000 1.183 256 A HN 0.845 8.994 8.150 -0.002 0.000 0.487 257 I N -0.569 120.017 120.570 0.028 0.000 2.693 257 I HA 0.875 nan 4.170 nan 0.000 0.303 257 I C -1.640 174.484 176.117 0.011 0.000 1.025 257 I CA -2.505 58.799 61.300 0.008 0.000 1.086 257 I CB 2.855 40.858 38.000 0.006 0.000 1.268 257 I HN 0.127 8.366 8.210 0.047 0.000 0.440 258 T N 4.623 119.168 114.554 -0.015 0.000 2.890 258 T HA 0.313 nan 4.350 nan 0.000 0.295 258 T C -2.663 171.992 174.700 -0.075 0.000 0.993 258 T CA -0.818 61.260 62.100 -0.037 0.000 0.979 258 T CB 1.678 70.531 68.868 -0.023 0.000 0.967 258 T HN 0.466 8.691 8.240 -0.025 0.000 0.441 259 V N 4.457 124.311 119.914 -0.100 0.000 2.733 259 V HA 0.876 nan 4.120 nan 0.000 0.306 259 V C -2.802 173.166 176.094 -0.210 0.000 1.084 259 V CA -2.127 60.098 62.300 -0.125 0.000 0.905 259 V CB 3.166 34.962 31.823 -0.046 0.000 1.010 259 V HN 0.073 8.205 8.190 -0.096 0.000 0.424 260 A N 7.556 130.181 122.820 -0.326 0.000 2.399 260 A HA 0.632 nan 4.320 nan 0.000 0.327 260 A C -3.120 174.285 177.584 -0.298 0.000 1.367 260 A CA -3.358 48.373 52.037 -0.510 0.000 0.842 260 A CB 0.770 19.037 19.000 -1.221 0.000 1.142 260 A HN 0.711 8.688 8.150 -0.288 0.000 0.495 261 P HA 0.350 nan 4.420 nan 0.000 0.274 261 P C -1.526 175.730 177.300 -0.074 0.000 1.231 261 P CA -0.740 62.375 63.100 0.025 0.000 0.790 261 P CB 0.328 32.124 31.700 0.159 0.000 0.951 262 Y N 1.733 122.077 120.300 0.073 0.000 2.345 262 Y HA 0.126 nan 4.550 nan 0.000 0.331 262 Y C -0.861 175.100 175.900 0.102 0.000 0.959 262 Y CA -0.294 57.857 58.100 0.085 0.000 1.204 262 Y CB 0.657 39.162 38.460 0.076 0.000 1.135 262 Y HN 0.028 8.557 8.280 0.415 0.000 0.477 263 V N -0.268 119.767 119.914 0.201 0.000 3.158 263 V HA 0.470 nan 4.120 nan 0.000 0.315 263 V C -0.682 175.497 176.094 0.143 0.000 1.148 263 V CA -2.692 59.718 62.300 0.183 0.000 1.042 263 V CB 1.887 33.858 31.823 0.247 0.000 1.101 263 V HN -0.102 8.173 8.190 0.142 0.000 0.448 264 S N 0.638 116.417 115.700 0.131 0.000 2.472 264 S HA 0.467 nan 4.470 nan 0.000 0.303 264 S C 0.133 174.807 174.600 0.123 0.000 1.099 264 S CA -0.165 58.097 58.200 0.103 0.000 1.077 264 S CB 1.046 64.296 63.200 0.084 0.000 1.031 264 S HN -0.072 8.320 8.310 0.137 0.000 0.487 265 L N 5.111 126.397 121.223 0.105 0.000 2.307 265 L HA 0.372 nan 4.340 nan 0.000 0.282 265 L C -1.766 175.167 176.870 0.104 0.000 1.051 265 L CA -1.900 53.026 54.840 0.143 0.000 0.804 265 L CB -0.048 42.065 42.059 0.090 0.000 1.197 265 L HN 0.267 8.541 8.230 0.073 0.000 0.431 266 P HA 0.154 nan 4.420 nan 0.000 0.277 266 P C 0.387 177.711 177.300 0.040 0.000 1.240 266 P CA -0.917 62.219 63.100 0.059 0.000 0.798 266 P CB 1.150 32.888 31.700 0.063 0.000 0.979 267 I N 2.059 122.652 120.570 0.037 0.000 2.208 267 I HA -0.391 nan 4.170 nan 0.000 0.245 267 I C 1.208 177.345 176.117 0.033 0.000 1.097 267 I CA 2.430 63.751 61.300 0.034 0.000 1.363 267 I CB -0.864 37.154 38.000 0.030 0.000 1.051 267 I HN 0.452 8.684 8.210 0.038 0.000 0.413 268 D N -3.119 117.302 120.400 0.034 0.000 2.378 268 D HA -0.106 nan 4.640 nan 0.000 0.227 268 D C 0.711 177.019 176.300 0.014 0.000 1.012 268 D CA 1.766 55.793 54.000 0.044 0.000 0.905 268 D CB -1.544 39.305 40.800 0.081 0.000 0.895 268 D HN 0.149 8.543 8.370 0.041 0.000 0.532 269 S N -2.123 113.530 115.700 -0.078 0.000 2.575 269 S HA -0.034 nan 4.470 nan 0.000 0.215 269 S C -0.089 174.667 174.600 0.260 0.000 0.966 269 S CA 1.056 59.208 58.200 -0.080 0.000 0.911 269 S CB 0.910 63.933 63.200 -0.294 0.000 0.780 269 S HN -0.215 7.900 8.310 -0.043 0.169 0.514 270 I N 4.092 124.747 120.570 0.140 0.000 2.371 270 I HA 0.344 nan 4.170 nan 0.000 0.282 270 I C -2.503 173.674 176.117 0.100 0.000 1.031 270 I CA -3.107 58.277 61.300 0.139 0.000 1.180 270 I CB 0.756 38.800 38.000 0.074 0.000 1.336 270 I HN -0.127 7.939 8.210 0.076 0.190 0.467 271 P HA -0.132 nan 4.420 nan 0.000 0.257 271 P C -0.075 177.249 177.300 0.039 0.000 1.189 271 P CA 0.871 64.000 63.100 0.049 0.000 0.780 271 P CB -0.632 31.097 31.700 0.048 0.000 0.772 272 G N 5.204 114.017 108.800 0.022 0.000 2.176 272 G HA2 -0.332 nan 3.960 nan 0.000 0.253 272 G HA3 -0.332 nan 3.960 nan 0.000 0.253 272 G C -0.470 174.441 174.900 0.020 0.000 0.979 272 G CA -0.049 45.061 45.100 0.017 0.000 0.641 272 G HN 0.047 8.347 8.290 0.016 0.000 0.530 273 G N -1.694 107.122 108.800 0.027 0.000 2.572 273 G HA2 0.082 nan 3.960 nan 0.000 0.261 273 G HA3 0.082 nan 3.960 nan 0.000 0.261 273 G C -1.786 173.125 174.900 0.020 0.000 1.197 273 G CA -1.243 43.872 45.100 0.025 0.000 0.870 273 G HN -0.317 7.879 8.290 0.032 0.112 0.548 274 S N -0.263 115.448 115.700 0.017 0.000 2.541 274 S HA 0.196 nan 4.470 nan 0.000 0.271 274 S C 0.521 175.131 174.600 0.016 0.000 1.133 274 S CA -2.009 56.200 58.200 0.015 0.000 0.876 274 S CB 1.815 65.022 63.200 0.012 0.000 1.105 274 S HN -0.295 8.428 8.310 0.017 -0.402 0.470 275 I N 7.338 127.918 120.570 0.016 0.000 2.567 275 I HA -0.217 nan 4.170 nan 0.000 0.257 275 I C -0.749 175.376 176.117 0.013 0.000 1.184 275 I CA 1.789 63.099 61.300 0.016 0.000 1.451 275 I CB 0.219 38.229 38.000 0.016 0.000 1.089 275 I HN 0.614 8.834 8.210 0.016 0.000 0.441 276 L N -2.832 118.398 121.223 0.012 0.000 2.554 276 L HA 0.090 nan 4.340 nan 0.000 0.226 276 L C 0.029 176.905 176.870 0.009 0.000 1.137 276 L CA 0.104 54.950 54.840 0.010 0.000 0.863 276 L CB 0.404 42.468 42.059 0.008 0.000 0.985 276 L HN -0.618 7.580 8.230 0.012 0.039 0.451 277 T N -4.878 109.682 114.554 0.010 0.000 3.514 277 T HA 0.555 nan 4.350 nan 0.000 0.259 277 T C -1.462 173.243 174.700 0.009 0.000 1.466 277 T CA -2.991 59.114 62.100 0.009 0.000 1.562 277 T CB -0.177 68.696 68.868 0.008 0.000 0.924 277 T HN -0.421 7.649 8.240 0.011 0.177 0.678 278 P HA -0.144 nan 4.420 nan 0.000 0.217 278 P C 0.255 177.560 177.300 0.008 0.000 1.151 278 P CA 2.473 65.580 63.100 0.011 0.000 0.828 278 P CB -0.059 31.649 31.700 0.013 0.000 0.788 279 D N -2.582 117.822 120.400 0.007 0.000 2.117 279 D HA -0.316 nan 4.640 nan 0.000 0.197 279 D C 1.847 178.147 176.300 0.001 0.000 0.987 279 D CA 2.954 56.956 54.000 0.004 0.000 0.829 279 D CB -1.250 39.553 40.800 0.004 0.000 0.961 279 D HN 0.333 8.707 8.370 0.007 0.000 0.460 280 K N -0.096 120.306 120.400 0.002 0.000 2.057 280 K HA -0.290 nan 4.320 nan 0.000 0.206 280 K C 2.041 178.642 176.600 0.001 0.000 1.050 280 K CA 2.848 59.136 56.287 0.001 0.000 0.935 280 K CB 0.011 32.513 32.500 0.003 0.000 0.715 280 K HN -0.722 7.530 8.250 0.004 0.000 0.439 281 D N -0.285 120.118 120.400 0.005 0.000 2.149 281 D HA -0.287 nan 4.640 nan 0.000 0.198 281 D C 2.554 178.852 176.300 -0.004 0.000 0.990 281 D CA 3.186 57.190 54.000 0.007 0.000 0.839 281 D CB -0.643 40.164 40.800 0.012 0.000 0.948 281 D HN -0.076 8.298 8.370 0.007 0.000 0.460 282 M N -2.459 117.136 119.600 -0.009 0.000 2.229 282 M HA -0.186 nan 4.480 nan 0.000 0.264 282 M C 2.117 178.398 176.300 -0.031 0.000 1.063 282 M CA 1.688 56.974 55.300 -0.023 0.000 1.114 282 M CB -1.092 31.498 32.600 -0.017 0.000 1.387 282 M HN -0.625 7.663 8.290 -0.004 0.000 0.420 283 E N 0.607 120.795 120.200 -0.020 0.000 2.106 283 E HA -0.311 nan 4.350 nan 0.000 0.192 283 E C 2.772 179.358 176.600 -0.023 0.000 0.984 283 E CA 2.953 59.339 56.400 -0.023 0.000 0.806 283 E CB -0.380 29.311 29.700 -0.015 0.000 0.750 283 E HN -0.711 7.539 8.360 -0.013 0.103 0.458 284 I N 0.194 120.758 120.570 -0.011 0.000 2.208 284 I HA -0.523 nan 4.170 nan 0.000 0.245 284 I C 2.115 178.227 176.117 -0.008 0.000 1.097 284 I CA 3.988 65.289 61.300 0.001 0.000 1.363 284 I CB 0.005 38.017 38.000 0.019 0.000 1.051 284 I HN 0.152 8.358 8.210 -0.007 0.000 0.413 285 M N -2.735 116.845 119.600 -0.034 0.000 2.254 285 M HA -0.296 nan 4.480 nan 0.000 0.265 285 M C 2.405 178.642 176.300 -0.105 0.000 1.066 285 M CA 1.190 56.441 55.300 -0.083 0.000 1.123 285 M CB -1.481 31.039 32.600 -0.133 0.000 1.388 285 M HN -0.737 7.533 8.290 -0.033 0.000 0.425 286 E N 0.034 120.181 120.200 -0.088 0.000 2.077 286 E HA -0.381 nan 4.350 nan 0.000 0.193 286 E C 2.012 178.560 176.600 -0.086 0.000 0.989 286 E CA 2.878 59.220 56.400 -0.096 0.000 0.800 286 E CB -0.336 29.318 29.700 -0.077 0.000 0.746 286 E HN -0.169 8.148 8.360 -0.071 0.000 0.452 287 N N -3.502 115.164 118.700 -0.057 0.000 2.446 287 N HA -0.055 nan 4.740 nan 0.000 0.179 287 N C 0.201 175.694 175.510 -0.029 0.000 1.054 287 N CA 0.962 53.986 53.050 -0.044 0.000 0.905 287 N CB 0.858 39.330 38.487 -0.026 0.000 0.973 287 N HN -0.482 7.870 8.380 -0.047 0.000 0.448 288 L N -0.663 120.550 121.223 -0.017 0.000 2.350 288 L HA 0.058 nan 4.340 nan 0.000 0.275 288 L C -0.922 175.944 176.870 -0.006 0.000 1.099 288 L CA -0.450 54.404 54.840 0.022 0.000 0.808 288 L CB 0.837 42.955 42.059 0.098 0.000 1.149 288 L HN -0.764 7.339 8.230 -0.029 0.110 0.442 289 T N 2.125 116.691 114.554 0.020 0.000 2.913 289 T HA 0.210 nan 4.350 nan 0.000 0.287 289 T C 0.443 175.192 174.700 0.082 0.000 1.008 289 T CA 0.504 62.610 62.100 0.010 0.000 1.067 289 T CB 1.567 70.439 68.868 0.007 0.000 0.996 289 T HN -0.378 8.099 8.240 0.035 -0.216 0.513 290 M N 5.579 125.221 119.600 0.070 0.000 2.065 290 M HA -0.134 nan 4.480 nan 0.000 0.259 290 M C -1.590 174.857 176.300 0.245 0.000 1.069 290 M CA 4.951 60.358 55.300 0.178 0.000 1.110 290 M CB -2.289 30.378 32.600 0.112 0.000 1.328 290 M HN 0.437 8.625 8.290 0.011 0.109 0.405 291 P HA -0.329 nan 4.420 nan 0.000 0.216 291 P C 1.881 179.251 177.300 0.118 0.000 1.154 291 P CA 3.309 66.483 63.100 0.123 0.000 0.865 291 P CB -0.881 30.865 31.700 0.076 0.000 0.789 292 E N -2.121 118.149 120.200 0.117 0.000 2.106 292 E HA -0.331 nan 4.350 nan 0.000 0.192 292 E C 2.014 178.695 176.600 0.135 0.000 0.984 292 E CA 3.103 59.560 56.400 0.096 0.000 0.806 292 E CB -0.544 29.204 29.700 0.080 0.000 0.750 292 E HN -0.025 8.387 8.360 0.113 0.016 0.458 293 W N 1.333 122.648 121.300 0.025 0.000 2.407 293 W HA -0.293 nan 4.660 nan 0.000 0.305 293 W C 1.629 178.180 176.519 0.053 0.000 1.196 293 W CA 4.056 61.425 57.345 0.040 0.000 1.311 293 W CB 0.205 29.709 29.460 0.074 0.000 1.135 293 W HN 0.015 8.414 8.180 0.365 0.000 0.514 294 L N -1.379 119.890 121.223 0.076 0.000 1.990 294 L HA -0.541 nan 4.340 nan 0.000 0.213 294 L C 2.274 179.031 176.870 -0.189 0.000 1.072 294 L CA 3.037 57.821 54.840 -0.093 0.000 0.755 294 L CB -1.183 40.955 42.059 0.132 0.000 0.889 294 L HN 0.303 8.753 8.230 0.367 0.000 0.432 295 E N -0.713 119.435 120.200 -0.086 0.000 2.031 295 E HA -0.379 nan 4.350 nan 0.000 0.193 295 E C 2.958 179.466 176.600 -0.154 0.000 0.994 295 E CA 3.267 59.614 56.400 -0.088 0.000 0.800 295 E CB -0.188 29.494 29.700 -0.029 0.000 0.752 295 E HN -0.076 8.278 8.360 -0.011 0.000 0.447 296 K N -1.079 119.223 120.400 -0.165 0.000 2.280 296 K HA -0.240 nan 4.320 nan 0.000 0.202 296 K C 1.860 178.272 176.600 -0.314 0.000 1.047 296 K CA 2.401 58.579 56.287 -0.182 0.000 0.942 296 K CB 0.022 32.452 32.500 -0.116 0.000 0.739 296 K HN -0.068 8.110 8.250 -0.119 0.000 0.457 297 M N -3.722 115.547 119.600 -0.552 0.000 2.492 297 M HA 0.051 nan 4.480 nan 0.000 0.255 297 M C 0.954 176.834 176.300 -0.700 0.000 1.139 297 M CA -0.662 54.154 55.300 -0.806 0.000 1.096 297 M CB 0.528 32.200 32.600 -1.546 0.000 1.360 297 M HN -0.302 7.500 8.290 -0.591 0.133 0.480 298 G N -0.699 107.841 108.800 -0.433 0.000 2.171 298 G HA2 -0.393 nan 3.960 nan 0.000 0.238 298 G HA3 -0.393 nan 3.960 nan 0.000 0.238 298 G C -0.936 173.910 174.900 -0.090 0.000 1.039 298 G CA 0.318 45.287 45.100 -0.218 0.000 0.759 298 G HN -0.273 7.633 8.290 -0.381 0.155 0.501 299 Y N 0.247 120.450 120.300 -0.162 0.000 2.361 299 Y HA 0.065 nan 4.550 nan 0.000 0.332 299 Y C -0.230 175.629 175.900 -0.070 0.000 1.101 299 Y CA -2.129 55.895 58.100 -0.127 0.000 1.137 299 Y CB 1.113 39.460 38.460 -0.189 0.000 1.207 299 Y HN -0.247 7.917 8.280 -0.193 0.000 0.463 300 K N 3.341 123.814 120.400 0.122 0.000 2.219 300 K HA 0.049 nan 4.320 nan 0.000 0.258 300 K C -0.545 176.102 176.600 0.079 0.000 1.008 300 K CA -0.139 56.190 56.287 0.070 0.000 0.928 300 K CB 1.370 33.894 32.500 0.040 0.000 0.983 300 K HN 0.321 8.641 8.250 0.116 0.000 0.484 301 S N 1.261 117.006 115.700 0.074 0.000 2.439 301 S HA 0.069 nan 4.470 nan 0.000 0.282 301 S C 0.147 174.784 174.600 0.061 0.000 1.170 301 S CA -0.667 57.585 58.200 0.087 0.000 1.054 301 S CB 0.089 63.341 63.200 0.086 0.000 0.956 301 S HN 0.182 8.529 8.310 0.061 0.000 0.490 302 L N 7.002 128.262 121.223 0.061 0.000 2.291 302 L HA -0.046 nan 4.340 nan 0.000 0.214 302 L C 0.774 177.671 176.870 0.046 0.000 1.120 302 L CA 1.224 56.088 54.840 0.040 0.000 0.799 302 L CB -0.214 41.867 42.059 0.037 0.000 0.925 302 L HN 0.221 8.790 8.230 0.076 -0.294 0.446 303 S N -1.746 113.994 115.700 0.068 0.000 2.404 303 S HA -0.096 nan 4.470 nan 0.000 0.223 303 S C 0.890 175.524 174.600 0.056 0.000 1.040 303 S CA 1.855 60.097 58.200 0.070 0.000 0.957 303 S CB 1.151 64.406 63.200 0.092 0.000 0.826 303 S HN -0.357 8.301 8.310 0.084 -0.298 0.491 304 A N 2.503 125.357 122.820 0.057 0.000 1.745 304 A HA -0.463 nan 4.320 nan 0.000 0.339 304 A C 0.209 177.819 177.584 0.044 0.000 4.536 304 A CA 2.648 54.714 52.037 0.049 0.000 1.018 304 A CB -1.160 17.863 19.000 0.039 0.000 0.591 304 A HN 0.140 8.329 8.150 0.064 0.000 0.481 305 N N -0.244 118.477 118.700 0.035 0.000 2.918 305 N HA 0.068 nan 4.740 nan 0.000 0.270 305 N C -1.109 174.421 175.510 0.033 0.000 1.536 305 N CA -0.897 52.173 53.050 0.033 0.000 0.877 305 N CB -0.773 37.730 38.487 0.026 0.000 1.190 305 N HN 0.042 8.440 8.380 0.030 0.000 0.492 306 N N 0.361 119.087 118.700 0.044 0.000 2.701 306 N HA -0.323 nan 4.740 nan 0.000 0.250 306 N C -0.133 175.391 175.510 0.022 0.000 1.046 306 N CA 1.244 54.322 53.050 0.046 0.000 0.733 306 N CB -0.651 37.867 38.487 0.050 0.000 0.973 306 N HN -0.219 8.150 8.380 0.051 0.041 0.541 307 A N -4.397 118.431 122.820 0.013 0.000 2.067 307 A HA -0.160 nan 4.320 nan 0.000 0.219 307 A C -0.636 176.914 177.584 -0.056 0.000 1.158 307 A CA 1.732 53.761 52.037 -0.013 0.000 0.661 307 A CB 0.764 19.761 19.000 -0.005 0.000 0.801 307 A HN -0.109 8.037 8.150 0.026 0.019 0.452 308 L N -2.142 119.036 121.223 -0.076 0.000 2.275 308 L HA 0.286 nan 4.340 nan 0.000 0.288 308 L C -0.771 175.876 176.870 -0.371 0.000 1.046 308 L CA -1.122 53.581 54.840 -0.227 0.000 0.805 308 L CB -0.081 41.867 42.059 -0.186 0.000 1.193 308 L HN -0.182 7.982 8.230 -0.024 0.051 0.426 309 K N 4.613 124.730 120.400 -0.472 0.000 2.203 309 K HA 0.300 nan 4.320 nan 0.000 0.251 309 K C -1.497 174.706 176.600 -0.663 0.000 0.944 309 K CA -0.612 55.433 56.287 -0.404 0.000 0.829 309 K CB 1.884 34.266 32.500 -0.197 0.000 1.125 309 K HN 0.231 8.246 8.250 -0.392 0.000 0.430 310 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 310 Y HA 0.000 nan 4.550 nan 0.000 0.201 310 Y CA 0.000 58.083 58.100 -0.029 0.000 1.940 310 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 310 Y HN 0.000 8.287 8.280 0.012 0.000 0.758