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 1p32_1_B DATA FIRST_RESID 74 DATA SEQUENCE MHTDGDKAFV DFLSDEIKEE RKIQKHKTLP KMSGGWELEL NGTEAKLVRK DATA SEQUENCE VAGEKITVTF NINNSXXXXX XXXXXXXXXX XXXXXXXXXX STPNFVVEVI DATA SEQUENCE KNDDGKKALV LDCHYXXXXX XXXXXXXXDI FSIREVSFQS TGESEWKDTN DATA SEQUENCE YTLNTDSLDW ALYDHLMDFL ADRGVDNTFA DELVELSTAL EHQEYITFLE DATA SEQUENCE DLKSFVKSQ 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 74 M HA 0.000 nan 4.480 nan 0.000 0.227 74 M C 0.000 176.326 176.300 0.043 0.000 1.140 74 M CA 0.000 55.305 55.300 0.009 0.000 0.988 74 M CB 0.000 32.613 32.600 0.022 0.000 1.302 75 H N 0.982 120.035 119.070 -0.029 0.000 2.733 75 H HA 0.275 4.838 4.556 0.013 0.000 0.230 75 H C -0.584 174.742 175.328 -0.003 0.000 1.402 75 H CA -0.230 55.804 56.048 -0.023 0.000 1.464 75 H CB 0.855 30.597 29.762 -0.034 0.000 1.877 75 H HN 0.790 nan 8.280 nan 0.000 0.593 76 T N -1.092 113.540 114.554 0.131 0.000 2.698 76 T HA -0.015 4.343 4.350 0.013 0.000 0.295 76 T C 1.210 175.924 174.700 0.024 0.000 1.007 76 T CA -0.296 61.837 62.100 0.056 0.000 0.980 76 T CB 1.006 69.909 68.868 0.058 0.000 1.036 76 T HN 0.327 nan 8.240 nan 0.000 0.526 77 D N 0.528 120.932 120.400 0.007 0.000 2.149 77 D HA 0.024 4.672 4.640 0.013 0.000 0.201 77 D C 2.325 178.645 176.300 0.034 0.000 0.972 77 D CA 1.393 55.392 54.000 -0.003 0.000 0.835 77 D CB -0.938 39.859 40.800 -0.006 0.000 0.966 77 D HN 0.791 nan 8.370 nan 0.000 0.476 78 G N 1.302 110.131 108.800 0.048 0.000 2.418 78 G HA2 -0.245 3.723 3.960 0.013 0.000 0.217 78 G HA3 -0.245 3.723 3.960 0.013 0.000 0.217 78 G C 1.308 176.297 174.900 0.147 0.000 1.158 78 G CA 0.764 45.902 45.100 0.063 0.000 0.771 78 G HN 0.142 nan 8.290 nan 0.000 0.545 79 D N 0.818 121.328 120.400 0.184 0.000 2.117 79 D HA -0.064 4.583 4.640 0.013 0.000 0.197 79 D C 2.451 178.913 176.300 0.269 0.000 0.987 79 D CA 0.897 55.067 54.000 0.283 0.000 0.829 79 D CB -0.155 40.822 40.800 0.295 0.000 0.961 79 D HN 0.329 nan 8.370 nan 0.000 0.460 80 K N 0.738 121.234 120.400 0.159 0.000 2.057 80 K HA -0.013 4.315 4.320 0.013 0.000 0.206 80 K C 2.173 178.854 176.600 0.135 0.000 1.050 80 K CA 1.053 57.397 56.287 0.096 0.000 0.935 80 K CB -0.050 32.421 32.500 -0.048 0.000 0.715 80 K HN 0.017 nan 8.250 nan 0.000 0.439 81 A N 1.268 124.170 122.820 0.137 0.000 1.930 81 A HA -0.158 4.170 4.320 0.013 0.000 0.217 81 A C 1.942 179.687 177.584 0.268 0.000 1.175 81 A CA 0.949 53.075 52.037 0.148 0.000 0.627 81 A CB -0.567 18.485 19.000 0.087 0.000 0.815 81 A HN 0.266 nan 8.150 nan 0.000 0.443 82 F N 0.954 120.960 119.950 0.093 0.000 2.102 82 F HA -0.134 4.401 4.527 0.013 0.000 0.298 82 F C 2.371 178.280 175.800 0.181 0.000 1.105 82 F CA 1.511 59.587 58.000 0.126 0.000 1.239 82 F CB -0.798 38.256 39.000 0.090 0.000 0.991 82 F HN 0.058 nan 8.300 nan 0.000 0.474 83 V N 0.497 120.566 119.914 0.258 0.000 2.295 83 V HA -0.300 3.828 4.120 0.013 0.000 0.246 83 V C 2.224 178.392 176.094 0.123 0.000 1.049 83 V CA 2.199 64.556 62.300 0.095 0.000 1.024 83 V CB -0.716 31.154 31.823 0.078 0.000 0.648 83 V HN 0.188 nan 8.190 nan 0.000 0.447 84 D N -0.477 120.017 120.400 0.156 0.000 2.123 84 D HA -0.192 4.456 4.640 0.013 0.000 0.196 84 D C 1.873 178.262 176.300 0.148 0.000 0.992 84 D CA 1.361 55.434 54.000 0.122 0.000 0.833 84 D CB -0.392 40.479 40.800 0.117 0.000 0.954 84 D HN 0.456 nan 8.370 nan 0.000 0.455 85 F N 1.341 121.360 119.950 0.114 0.000 2.095 85 F HA -0.160 4.375 4.527 0.013 0.000 0.298 85 F C 2.106 177.973 175.800 0.112 0.000 1.104 85 F CA 1.229 59.304 58.000 0.125 0.000 1.232 85 F CB -0.347 38.762 39.000 0.182 0.000 0.987 85 F HN -0.102 nan 8.300 nan 0.000 0.475 86 L N -0.665 120.629 121.223 0.119 0.000 2.083 86 L HA -0.228 4.120 4.340 0.013 0.000 0.209 86 L C 2.556 179.345 176.870 -0.135 0.000 1.083 86 L CA 1.367 56.173 54.840 -0.055 0.000 0.752 86 L CB -0.966 41.078 42.059 -0.024 0.000 0.899 86 L HN 0.095 nan 8.230 nan 0.000 0.433 87 S N -0.184 115.471 115.700 -0.076 0.000 2.359 87 S HA -0.201 4.277 4.470 0.013 0.000 0.224 87 S C 1.526 176.067 174.600 -0.099 0.000 1.035 87 S CA 1.597 59.755 58.200 -0.071 0.000 1.018 87 S CB -0.304 62.877 63.200 -0.031 0.000 0.876 87 S HN 0.453 nan 8.310 nan 0.000 0.448 88 D N 0.900 121.221 120.400 -0.131 0.000 2.084 88 D HA -0.103 4.545 4.640 0.013 0.000 0.194 88 D C 1.988 178.172 176.300 -0.194 0.000 0.990 88 D CA 1.038 54.951 54.000 -0.145 0.000 0.826 88 D CB -0.474 40.238 40.800 -0.148 0.000 0.971 88 D HN 0.520 nan 8.370 nan 0.000 0.453 89 E N 0.258 120.248 120.200 -0.350 0.000 2.077 89 E HA -0.146 4.212 4.350 0.013 0.000 0.193 89 E C 2.238 178.755 176.600 -0.138 0.000 0.989 89 E CA 0.647 56.872 56.400 -0.292 0.000 0.800 89 E CB -0.097 29.331 29.700 -0.454 0.000 0.746 89 E HN 0.239 nan 8.360 nan 0.000 0.452 90 I N 0.838 121.323 120.570 -0.140 0.000 2.226 90 I HA -0.279 3.899 4.170 0.013 0.000 0.245 90 I C 2.364 178.456 176.117 -0.043 0.000 1.100 90 I CA 0.862 62.108 61.300 -0.090 0.000 1.374 90 I CB -0.242 37.699 38.000 -0.098 0.000 1.057 90 I HN 0.037 nan 8.210 nan 0.000 0.413 91 K N 0.696 121.066 120.400 -0.050 0.000 2.026 91 K HA -0.161 4.167 4.320 0.013 0.000 0.208 91 K C 1.952 178.550 176.600 -0.002 0.000 1.048 91 K CA 1.319 57.591 56.287 -0.024 0.000 0.929 91 K CB -0.496 31.986 32.500 -0.029 0.000 0.713 91 K HN 0.318 nan 8.250 nan 0.000 0.439 92 E N 1.090 121.285 120.200 -0.008 0.000 2.077 92 E HA -0.149 4.209 4.350 0.013 0.000 0.193 92 E C 1.949 178.587 176.600 0.063 0.000 0.989 92 E CA 0.826 57.238 56.400 0.021 0.000 0.800 92 E CB -0.017 29.690 29.700 0.011 0.000 0.746 92 E HN 0.295 nan 8.360 nan 0.000 0.452 93 E N 0.709 120.959 120.200 0.083 0.000 2.077 93 E HA -0.145 4.213 4.350 0.013 0.000 0.193 93 E C 2.139 178.835 176.600 0.160 0.000 0.989 93 E CA 0.732 57.242 56.400 0.184 0.000 0.800 93 E CB -0.225 29.588 29.700 0.189 0.000 0.746 93 E HN 0.241 nan 8.360 nan 0.000 0.452 94 R N 0.679 121.232 120.500 0.088 0.000 2.115 94 R HA -0.053 4.295 4.340 0.013 0.000 0.230 94 R C 2.407 178.738 176.300 0.051 0.000 1.111 94 R CA 0.955 57.093 56.100 0.062 0.000 0.976 94 R CB -0.126 30.195 30.300 0.034 0.000 0.870 94 R HN 0.046 nan 8.270 nan 0.000 0.445 95 K N 1.309 121.739 120.400 0.051 0.000 2.097 95 K HA -0.084 4.244 4.320 0.013 0.000 0.205 95 K C 1.643 178.289 176.600 0.076 0.000 1.050 95 K CA 1.157 57.477 56.287 0.053 0.000 0.938 95 K CB 0.060 32.584 32.500 0.041 0.000 0.718 95 K HN 0.127 nan 8.250 nan 0.000 0.442 96 I N 1.074 121.683 120.570 0.065 0.000 3.444 96 I HA -0.098 4.080 4.170 0.013 0.000 0.287 96 I C 0.725 176.810 176.117 -0.054 0.000 1.302 96 I CA 0.448 61.774 61.300 0.044 0.000 1.368 96 I CB 0.159 38.176 38.000 0.028 0.000 1.048 96 I HN 0.150 nan 8.210 nan 0.000 0.487 97 Q N 0.439 120.222 119.800 -0.027 0.000 2.129 97 Q HA 0.178 4.526 4.340 0.013 0.000 0.274 97 Q C 0.954 176.943 176.000 -0.018 0.000 0.854 97 Q CA -0.038 55.712 55.803 -0.087 0.000 1.123 97 Q CB 0.724 29.426 28.738 -0.060 0.000 1.226 97 Q HN 0.246 nan 8.270 nan 0.000 0.454 98 K N 0.427 120.872 120.400 0.075 0.000 2.262 98 K HA 0.029 4.357 4.320 0.013 0.000 0.200 98 K C 0.983 177.668 176.600 0.141 0.000 1.049 98 K CA 0.712 57.063 56.287 0.106 0.000 0.979 98 K CB 0.410 32.983 32.500 0.120 0.000 0.773 98 K HN 0.367 nan 8.250 nan 0.000 0.474 99 H N -0.330 118.725 119.070 -0.025 0.000 2.534 99 H HA 0.489 5.053 4.556 0.012 0.000 0.250 99 H C -0.954 174.355 175.328 -0.031 0.000 1.256 99 H CA -0.553 55.481 56.048 -0.023 0.000 1.000 99 H CB -0.168 29.581 29.762 -0.021 0.000 1.801 99 H HN -0.185 nan 8.280 nan 0.000 0.569 100 K N 0.829 121.112 120.400 -0.195 0.000 2.525 100 K HA 0.540 4.868 4.320 0.013 0.000 0.254 100 K C -1.095 175.442 176.600 -0.105 0.000 0.934 100 K CA -0.540 55.622 56.287 -0.208 0.000 0.802 100 K CB 2.695 35.011 32.500 -0.307 0.000 1.295 100 K HN 0.143 nan 8.250 nan 0.000 0.433 101 T N 1.062 115.569 114.554 -0.079 0.000 2.864 101 T HA 0.357 4.715 4.350 0.013 0.000 0.299 101 T C -0.511 174.163 174.700 -0.042 0.000 1.166 101 T CA -0.943 61.130 62.100 -0.044 0.000 1.007 101 T CB 1.011 69.865 68.868 -0.024 0.000 1.219 101 T HN 0.346 nan 8.240 nan 0.000 0.506 102 L N 2.553 123.762 121.223 -0.024 0.000 2.660 102 L HA 0.130 4.478 4.340 0.013 0.000 0.272 102 L C -1.952 174.902 176.870 -0.028 0.000 1.194 102 L CA -1.060 53.768 54.840 -0.021 0.000 0.945 102 L CB -0.480 41.578 42.059 -0.003 0.000 1.212 102 L HN 0.389 nan 8.230 nan 0.000 0.490 103 P HA -0.007 nan 4.420 nan 0.000 0.263 103 P C -0.134 177.140 177.300 -0.043 0.000 1.276 103 P CA 0.012 63.082 63.100 -0.050 0.000 0.986 103 P CB 0.185 31.841 31.700 -0.074 0.000 1.105 104 K N 3.713 124.101 120.400 -0.020 0.000 2.440 104 K HA 0.143 4.471 4.320 0.013 0.000 0.270 104 K C -0.212 176.386 176.600 -0.004 0.000 0.980 104 K CA 0.237 56.523 56.287 -0.001 0.000 0.953 104 K CB 0.295 32.805 32.500 0.016 0.000 0.925 104 K HN 0.353 nan 8.250 nan 0.000 0.497 105 M N 2.337 121.950 119.600 0.022 0.000 2.456 105 M HA 0.188 4.676 4.480 0.013 0.000 0.324 105 M C -0.394 175.993 176.300 0.144 0.000 1.124 105 M CA -0.775 54.550 55.300 0.042 0.000 0.959 105 M CB 2.210 34.791 32.600 -0.032 0.000 1.692 105 M HN 0.716 nan 8.290 nan 0.000 0.444 106 S N 0.285 116.083 115.700 0.163 0.000 2.681 106 S HA 0.918 5.396 4.470 0.013 0.000 0.299 106 S C 0.535 175.294 174.600 0.266 0.000 1.113 106 S CA 0.072 58.375 58.200 0.172 0.000 1.013 106 S CB 1.791 65.052 63.200 0.100 0.000 1.076 106 S HN 1.123 nan 8.310 nan 0.000 0.534 107 G N -0.836 108.056 108.800 0.153 0.000 2.173 107 G HA2 0.383 4.351 3.960 0.013 0.000 0.142 107 G HA3 0.383 4.351 3.960 0.013 0.000 0.142 107 G C 0.922 175.718 174.900 -0.173 0.000 1.019 107 G CA 0.289 45.421 45.100 0.053 0.000 0.699 107 G HN 2.273 nan 8.290 nan 0.000 0.495 108 G N -1.506 107.249 108.800 -0.077 0.000 2.176 108 G HA2 -0.277 3.690 3.960 0.013 0.000 0.253 108 G HA3 -0.277 3.690 3.960 0.013 0.000 0.253 108 G C 0.468 175.294 174.900 -0.124 0.000 0.979 108 G CA 0.388 45.404 45.100 -0.139 0.000 0.641 108 G HN 1.060 nan 8.290 nan 0.000 0.530 109 W N 1.102 122.430 121.300 0.046 0.000 2.190 109 W HA 0.596 5.262 4.660 0.010 0.000 0.330 109 W C 0.796 177.344 176.519 0.048 0.000 1.299 109 W CA -0.277 57.106 57.345 0.063 0.000 1.215 109 W CB 0.558 30.090 29.460 0.121 0.000 1.147 109 W HN 0.132 nan 8.180 nan 0.000 0.563 110 E N 2.041 122.424 120.200 0.305 0.000 2.199 110 E HA 0.375 4.733 4.350 0.013 0.000 0.269 110 E C -1.365 175.338 176.600 0.173 0.000 0.899 110 E CA -1.323 55.185 56.400 0.180 0.000 0.772 110 E CB 1.962 31.728 29.700 0.111 0.000 1.155 110 E HN 0.210 nan 8.360 nan 0.000 0.408 111 L N 2.503 123.795 121.223 0.114 0.000 2.307 111 L HA 0.367 4.715 4.340 0.013 0.000 0.282 111 L C -0.924 175.968 176.870 0.037 0.000 1.051 111 L CA 0.093 54.977 54.840 0.072 0.000 0.804 111 L CB 1.027 43.119 42.059 0.055 0.000 1.197 111 L HN 0.500 nan 8.230 nan 0.000 0.431 112 E N 5.520 125.724 120.200 0.007 0.000 2.256 112 E HA 0.511 4.869 4.350 0.013 0.000 0.268 112 E C -1.469 175.100 176.600 -0.051 0.000 0.877 112 E CA -0.566 55.828 56.400 -0.010 0.000 0.757 112 E CB 2.141 31.842 29.700 0.002 0.000 1.183 112 E HN 0.521 nan 8.360 nan 0.000 0.418 113 L N 2.625 123.824 121.223 -0.041 0.000 2.346 113 L HA 0.497 4.845 4.340 0.013 0.000 0.276 113 L C -0.254 176.591 176.870 -0.042 0.000 1.006 113 L CA -0.610 54.195 54.840 -0.058 0.000 0.817 113 L CB 1.616 43.652 42.059 -0.038 0.000 1.272 113 L HN 0.532 nan 8.230 nan 0.000 0.421 114 N N 2.222 120.891 118.700 -0.052 0.000 2.690 114 N HA 0.386 5.134 4.740 0.013 0.000 0.255 114 N C 0.342 175.834 175.510 -0.030 0.000 1.195 114 N CA 0.415 53.446 53.050 -0.032 0.000 0.790 114 N CB 0.992 39.462 38.487 -0.030 0.000 1.216 114 N HN 0.888 nan 8.380 nan 0.000 0.528 115 G N 1.857 110.647 108.800 -0.017 0.000 2.557 115 G HA2 -0.418 3.550 3.960 0.013 0.000 0.292 115 G HA3 -0.418 3.550 3.960 0.013 0.000 0.292 115 G C 0.759 175.650 174.900 -0.015 0.000 1.162 115 G CA 0.855 45.949 45.100 -0.009 0.000 0.964 115 G HN 0.640 nan 8.290 nan 0.000 0.541 116 T N -0.819 113.725 114.554 -0.017 0.000 3.086 116 T HA 0.430 4.788 4.350 0.013 0.000 0.250 116 T C 0.736 175.406 174.700 -0.051 0.000 1.074 116 T CA 1.316 63.407 62.100 -0.015 0.000 0.988 116 T CB 0.500 69.366 68.868 -0.003 0.000 0.988 116 T HN 0.718 nan 8.240 nan 0.000 0.530 117 E N 1.251 121.403 120.200 -0.079 0.000 2.167 117 E HA 0.566 4.924 4.350 0.013 0.000 0.284 117 E C -0.837 175.615 176.600 -0.246 0.000 1.016 117 E CA -0.645 55.670 56.400 -0.141 0.000 0.817 117 E CB 0.941 30.592 29.700 -0.082 0.000 1.080 117 E HN 0.474 nan 8.360 nan 0.000 0.397 118 A N 4.927 127.434 122.820 -0.522 0.000 2.340 118 A HA 0.567 4.895 4.320 0.013 0.000 0.331 118 A C -0.883 176.342 177.584 -0.599 0.000 1.140 118 A CA -0.726 50.914 52.037 -0.662 0.000 0.801 118 A CB 1.324 19.647 19.000 -1.128 0.000 1.234 118 A HN 0.611 nan 8.150 nan 0.000 0.469 119 K N 2.019 122.238 120.400 -0.301 0.000 2.507 119 K HA 0.626 4.954 4.320 0.013 0.000 0.251 119 K C -1.949 174.654 176.600 0.005 0.000 0.943 119 K CA -0.422 55.797 56.287 -0.114 0.000 0.794 119 K CB 1.251 33.728 32.500 -0.038 0.000 1.188 119 K HN 0.671 nan 8.250 nan 0.000 0.428 120 L N 4.511 125.795 121.223 0.101 0.000 2.287 120 L HA 0.508 4.856 4.340 0.013 0.000 0.287 120 L C -0.808 176.314 176.870 0.420 0.000 1.022 120 L CA -1.135 53.839 54.840 0.223 0.000 0.814 120 L CB 1.771 43.868 42.059 0.064 0.000 1.217 120 L HN 0.315 nan 8.230 nan 0.000 0.420 121 V N 4.010 124.185 119.914 0.434 0.000 2.555 121 V HA 0.594 4.722 4.120 0.013 0.000 0.302 121 V C -0.244 175.982 176.094 0.221 0.000 1.038 121 V CA -0.688 61.809 62.300 0.329 0.000 0.887 121 V CB 2.114 34.032 31.823 0.158 0.000 0.991 121 V HN 0.728 nan 8.190 nan 0.000 0.434 122 R N 3.253 123.727 120.500 -0.043 0.000 2.604 122 R HA 0.556 4.904 4.340 0.013 0.000 0.281 122 R C -1.351 174.787 176.300 -0.270 0.000 1.020 122 R CA -0.774 55.088 56.100 -0.396 0.000 0.899 122 R CB 2.053 31.598 30.300 -1.257 0.000 1.205 122 R HN 0.740 nan 8.270 nan 0.000 0.450 123 K N 3.238 123.510 120.400 -0.214 0.000 2.244 123 K HA 0.457 4.785 4.320 0.013 0.000 0.260 123 K C -0.405 176.098 176.600 -0.161 0.000 0.951 123 K CA -0.799 55.401 56.287 -0.146 0.000 0.826 123 K CB 2.190 34.638 32.500 -0.088 0.000 1.108 123 K HN 0.445 nan 8.250 nan 0.000 0.433 124 V N -1.602 118.231 119.914 -0.135 0.000 3.156 124 V HA 0.723 4.851 4.120 0.013 0.000 0.311 124 V C -0.377 175.668 176.094 -0.081 0.000 1.208 124 V CA -1.463 60.764 62.300 -0.123 0.000 1.063 124 V CB 1.419 33.154 31.823 -0.147 0.000 1.098 124 V HN 0.805 nan 8.190 nan 0.000 0.452 125 A N 0.794 123.573 122.820 -0.069 0.000 2.532 125 A HA 0.447 4.775 4.320 0.013 0.000 0.269 125 A C 1.677 179.239 177.584 -0.037 0.000 1.079 125 A CA 0.949 52.957 52.037 -0.047 0.000 0.800 125 A CB -1.432 17.543 19.000 -0.041 0.000 1.000 125 A HN 2.869 nan 8.150 nan 0.000 0.522 126 G N 2.040 110.823 108.800 -0.028 0.000 2.175 126 G HA2 -0.251 3.717 3.960 0.013 0.000 0.265 126 G HA3 -0.251 3.717 3.960 0.013 0.000 0.265 126 G C 0.012 174.905 174.900 -0.011 0.000 0.979 126 G CA 1.022 46.113 45.100 -0.015 0.000 0.663 126 G HN 0.897 nan 8.290 nan 0.000 0.533 127 E N -1.048 119.136 120.200 -0.026 0.000 2.416 127 E HA 0.659 5.016 4.350 0.013 0.000 0.273 127 E C -0.593 175.985 176.600 -0.036 0.000 0.935 127 E CA -0.984 55.403 56.400 -0.021 0.000 0.784 127 E CB 1.944 31.626 29.700 -0.030 0.000 1.301 127 E HN 0.120 nan 8.360 nan 0.000 0.454 128 K N 1.922 122.312 120.400 -0.017 0.000 2.471 128 K HA 0.435 4.763 4.320 0.013 0.000 0.252 128 K C -1.681 174.922 176.600 0.004 0.000 0.938 128 K CA -0.599 55.677 56.287 -0.018 0.000 0.796 128 K CB 0.908 33.412 32.500 0.006 0.000 1.161 128 K HN 0.310 nan 8.250 nan 0.000 0.425 129 I N 2.595 123.157 120.570 -0.013 0.000 2.404 129 I HA 0.316 4.494 4.170 0.013 0.000 0.293 129 I C -0.390 175.840 176.117 0.188 0.000 0.992 129 I CA -0.262 61.074 61.300 0.060 0.000 1.149 129 I CB 2.153 40.153 38.000 0.001 0.000 1.315 129 I HN 0.486 nan 8.210 nan 0.000 0.446 130 T N 5.140 119.822 114.554 0.213 0.000 2.848 130 T HA 0.655 5.013 4.350 0.013 0.000 0.285 130 T C -0.734 174.107 174.700 0.236 0.000 0.995 130 T CA -0.547 61.697 62.100 0.240 0.000 0.970 130 T CB 1.714 70.675 68.868 0.155 0.000 0.976 130 T HN 0.181 nan 8.240 nan 0.000 0.441 131 V N 3.510 123.565 119.914 0.235 0.000 2.444 131 V HA 0.539 4.667 4.120 0.013 0.000 0.294 131 V C 0.012 176.239 176.094 0.222 0.000 1.022 131 V CA -0.646 61.791 62.300 0.227 0.000 0.850 131 V CB 1.826 33.742 31.823 0.155 0.000 0.992 131 V HN 0.987 nan 8.190 nan 0.000 0.426 132 T N 6.213 120.912 114.554 0.242 0.000 2.855 132 T HA 0.838 5.196 4.350 0.013 0.000 0.281 132 T C -0.745 174.120 174.700 0.275 0.000 1.007 132 T CA -0.263 61.923 62.100 0.143 0.000 1.009 132 T CB 1.155 70.086 68.868 0.105 0.000 0.983 132 T HN 0.608 nan 8.240 nan 0.000 0.455 133 F N 0.315 120.317 119.950 0.087 0.000 2.654 133 F HA 0.685 5.221 4.527 0.015 0.000 0.308 133 F C -1.302 174.521 175.800 0.039 0.000 1.108 133 F CA -1.182 56.867 58.000 0.082 0.000 0.957 133 F CB 1.447 40.503 39.000 0.094 0.000 1.309 133 F HN 0.343 nan 8.300 nan 0.000 0.446 134 N N 2.876 121.723 118.700 0.245 0.000 2.342 134 N HA 0.373 5.120 4.740 0.013 0.000 0.293 134 N C 0.563 176.184 175.510 0.186 0.000 1.026 134 N CA -0.698 52.426 53.050 0.123 0.000 0.857 134 N CB 2.029 40.550 38.487 0.057 0.000 1.256 134 N HN 0.983 nan 8.380 nan 0.000 0.484 135 I N -0.385 120.277 120.570 0.153 0.000 3.291 135 I HA 0.132 4.310 4.170 0.013 0.000 0.279 135 I C -0.142 175.997 176.117 0.037 0.000 1.294 135 I CA 0.025 61.393 61.300 0.114 0.000 1.428 135 I CB -0.200 37.860 38.000 0.101 0.000 1.070 135 I HN 0.140 nan 8.210 nan 0.000 0.478 136 N N 3.734 122.446 118.700 0.021 0.000 2.468 136 N HA -0.072 4.676 4.740 0.013 0.000 0.265 136 N C 0.019 175.520 175.510 -0.015 0.000 1.199 136 N CA 0.564 53.606 53.050 -0.013 0.000 0.928 136 N CB 0.192 38.667 38.487 -0.021 0.000 1.059 136 N HN 0.357 nan 8.380 nan 0.000 0.467 137 N N 0.172 118.852 118.700 -0.033 0.000 2.696 137 N HA -0.228 4.519 4.740 0.013 0.000 0.256 137 N C -1.034 174.463 175.510 -0.022 0.000 1.031 137 N CA 0.824 53.854 53.050 -0.032 0.000 0.730 137 N CB -0.639 37.832 38.487 -0.027 0.000 0.894 137 N HN 0.586 nan 8.380 nan 0.000 0.544 165 T N 2.872 117.236 114.554 -0.317 0.000 3.331 165 T HA 0.531 4.889 4.350 0.013 0.000 0.381 165 T C -2.476 172.063 174.700 -0.269 0.000 1.656 165 T CA -1.597 60.141 62.100 -0.604 0.000 1.453 165 T CB 0.766 69.185 68.868 -0.748 0.000 1.066 165 T HN 0.405 nan 8.240 nan 0.000 0.655 166 P HA 0.177 nan 4.420 nan 0.000 0.271 166 P C -0.372 177.089 177.300 0.269 0.000 1.216 166 P CA -0.433 62.706 63.100 0.065 0.000 0.771 166 P CB 0.771 32.499 31.700 0.046 0.000 0.864 167 N N 2.524 121.291 118.700 0.111 0.000 2.441 167 N HA 0.151 4.899 4.740 0.013 0.000 0.251 167 N C 0.043 175.627 175.510 0.122 0.000 1.242 167 N CA 0.535 53.531 53.050 -0.090 0.000 0.898 167 N CB 0.018 38.206 38.487 -0.498 0.000 1.100 167 N HN 0.441 nan 8.380 nan 0.000 0.443 168 F N -2.032 117.909 119.950 -0.015 0.000 2.588 168 F HA 0.652 5.188 4.527 0.013 0.000 0.310 168 F C -0.916 174.940 175.800 0.092 0.000 1.082 168 F CA -1.230 56.824 58.000 0.090 0.000 0.929 168 F CB 0.795 39.860 39.000 0.107 0.000 1.254 168 F HN 0.015 nan 8.300 nan 0.000 0.455 169 V N 3.436 123.524 119.914 0.290 0.000 2.417 169 V HA 0.514 4.642 4.120 0.013 0.000 0.291 169 V C -0.439 175.818 176.094 0.272 0.000 1.024 169 V CA -0.857 61.570 62.300 0.210 0.000 0.861 169 V CB 1.386 33.336 31.823 0.212 0.000 0.985 169 V HN 0.766 nan 8.190 nan 0.000 0.436 170 V N 4.471 124.521 119.914 0.227 0.000 2.394 170 V HA 0.444 4.572 4.120 0.013 0.000 0.282 170 V C 0.045 176.236 176.094 0.162 0.000 1.031 170 V CA -0.435 61.994 62.300 0.216 0.000 0.881 170 V CB 1.567 33.516 31.823 0.210 0.000 0.982 170 V HN 0.966 nan 8.190 nan 0.000 0.451 171 E N 3.988 124.280 120.200 0.154 0.000 2.191 171 E HA 0.578 4.936 4.350 0.013 0.000 0.263 171 E C -1.766 174.908 176.600 0.124 0.000 0.881 171 E CA -0.497 55.976 56.400 0.121 0.000 0.757 171 E CB 2.032 31.796 29.700 0.106 0.000 1.147 171 E HN 0.482 nan 8.360 nan 0.000 0.414 172 V N 6.625 126.617 119.914 0.131 0.000 2.384 172 V HA 0.416 4.544 4.120 0.013 0.000 0.287 172 V C -0.067 176.107 176.094 0.134 0.000 1.020 172 V CA -0.576 61.809 62.300 0.141 0.000 0.850 172 V CB 1.202 33.161 31.823 0.227 0.000 0.987 172 V HN 0.650 nan 8.190 nan 0.000 0.436 173 I N 4.845 125.473 120.570 0.097 0.000 2.389 173 I HA 0.441 4.619 4.170 0.013 0.000 0.288 173 I C 0.043 176.201 176.117 0.069 0.000 0.999 173 I CA -0.640 60.710 61.300 0.084 0.000 1.129 173 I CB 1.679 39.714 38.000 0.059 0.000 1.288 173 I HN 0.467 nan 8.210 nan 0.000 0.444 174 K N 5.031 125.477 120.400 0.077 0.000 2.201 174 K HA 0.261 4.589 4.320 0.013 0.000 0.278 174 K C 0.693 177.312 176.600 0.032 0.000 1.027 174 K CA -0.591 55.729 56.287 0.056 0.000 0.909 174 K CB 0.997 33.539 32.500 0.070 0.000 1.062 174 K HN 0.456 nan 8.250 nan 0.000 0.465 175 N N 2.478 121.190 118.700 0.019 0.000 2.334 175 N HA -0.194 4.554 4.740 0.013 0.000 0.187 175 N C 0.609 176.122 175.510 0.006 0.000 1.016 175 N CA 1.102 54.158 53.050 0.009 0.000 0.879 175 N CB 0.008 38.496 38.487 0.002 0.000 0.965 175 N HN 0.583 nan 8.380 nan 0.000 0.438 176 D N 0.694 121.099 120.400 0.007 0.000 2.103 176 D HA -0.150 4.498 4.640 0.013 0.000 0.190 176 D C 0.190 176.488 176.300 -0.005 0.000 0.997 176 D CA 1.377 55.377 54.000 -0.000 0.000 0.833 176 D CB -0.143 40.656 40.800 -0.001 0.000 0.961 176 D HN 0.258 nan 8.370 nan 0.000 0.447 177 D N -1.123 119.276 120.400 -0.002 0.000 2.432 177 D HA 0.315 4.963 4.640 0.013 0.000 0.265 177 D C 0.976 177.278 176.300 0.003 0.000 1.160 177 D CA -0.341 53.654 54.000 -0.009 0.000 0.911 177 D CB 0.800 41.585 40.800 -0.026 0.000 1.052 177 D HN -0.004 nan 8.370 nan 0.000 0.508 178 G N 2.754 111.556 108.800 0.004 0.000 2.625 178 G HA2 -0.221 3.747 3.960 0.013 0.000 0.214 178 G HA3 -0.221 3.747 3.960 0.013 0.000 0.214 178 G C 1.157 176.063 174.900 0.010 0.000 1.132 178 G CA 0.544 45.650 45.100 0.010 0.000 0.782 178 G HN 0.521 nan 8.290 nan 0.000 0.538 179 K N -0.526 119.876 120.400 0.003 0.000 2.374 179 K HA 0.267 4.595 4.320 0.013 0.000 0.196 179 K C 0.788 177.389 176.600 0.002 0.000 1.023 179 K CA -0.187 56.100 56.287 -0.000 0.000 1.103 179 K CB 0.417 32.912 32.500 -0.008 0.000 0.848 179 K HN 0.133 nan 8.250 nan 0.000 0.528 180 K N 0.918 121.325 120.400 0.011 0.000 2.318 180 K HA 0.605 4.933 4.320 0.013 0.000 0.249 180 K C -1.736 174.915 176.600 0.086 0.000 0.942 180 K CA -0.808 55.498 56.287 0.031 0.000 0.808 180 K CB 2.083 34.575 32.500 -0.013 0.000 1.189 180 K HN 0.159 nan 8.250 nan 0.000 0.428 181 A N 3.062 125.969 122.820 0.144 0.000 2.549 181 A HA 0.476 4.804 4.320 0.013 0.000 0.297 181 A C -1.990 175.719 177.584 0.208 0.000 1.061 181 A CA -0.787 51.348 52.037 0.163 0.000 0.690 181 A CB 1.367 20.418 19.000 0.084 0.000 1.287 181 A HN 0.612 nan 8.150 nan 0.000 0.402 182 L N 2.125 123.434 121.223 0.144 0.000 2.290 182 L HA 0.654 5.002 4.340 0.013 0.000 0.284 182 L C -0.804 176.026 176.870 -0.066 0.000 1.078 182 L CA 0.045 54.804 54.840 -0.134 0.000 0.815 182 L CB 1.199 43.177 42.059 -0.135 0.000 1.162 182 L HN 0.434 nan 8.230 nan 0.000 0.435 183 V N 6.600 126.436 119.914 -0.130 0.000 2.448 183 V HA 0.479 4.607 4.120 0.013 0.000 0.295 183 V C -0.590 175.512 176.094 0.012 0.000 1.025 183 V CA -0.548 61.740 62.300 -0.020 0.000 0.859 183 V CB 1.551 33.347 31.823 -0.044 0.000 0.988 183 V HN 0.530 nan 8.190 nan 0.000 0.431 184 L N 3.975 125.240 121.223 0.070 0.000 2.343 184 L HA 0.537 4.885 4.340 0.013 0.000 0.278 184 L C -0.337 176.582 176.870 0.081 0.000 0.996 184 L CA -0.241 54.640 54.840 0.069 0.000 0.831 184 L CB 1.535 43.636 42.059 0.070 0.000 1.232 184 L HN 0.506 nan 8.230 nan 0.000 0.413 185 D N 2.172 122.628 120.400 0.092 0.000 2.316 185 D HA 0.335 4.983 4.640 0.013 0.000 0.245 185 D C -0.961 175.352 176.300 0.020 0.000 1.171 185 D CA -0.052 53.992 54.000 0.074 0.000 0.856 185 D CB 0.826 41.710 40.800 0.140 0.000 1.090 185 D HN 0.489 nan 8.370 nan 0.000 0.476 186 C N 3.803 122.958 119.300 -0.240 0.000 2.435 186 C HA 0.658 5.126 4.460 0.013 0.000 0.333 186 C C -0.160 174.618 174.990 -0.353 0.000 1.202 186 C CA -0.645 58.136 59.018 -0.394 0.000 1.830 186 C CB 0.720 27.828 27.740 -1.055 0.000 2.326 186 C HN 0.717 nan 8.230 nan 0.000 0.507 187 H N -0.887 118.003 119.070 -0.300 0.000 2.908 187 H HA 0.640 5.204 4.556 0.013 0.000 0.350 187 H C -1.090 174.165 175.328 -0.122 0.000 1.217 187 H CA -0.319 55.651 56.048 -0.130 0.000 1.168 187 H CB 0.770 30.520 29.762 -0.020 0.000 1.891 187 H HN 0.600 nan 8.280 nan 0.000 0.566 203 I N 0.653 121.291 120.570 0.112 0.000 3.873 203 I HA 0.417 4.595 4.170 0.013 0.000 0.284 203 I C -0.969 175.325 176.117 0.296 0.000 1.186 203 I CA 0.009 61.430 61.300 0.202 0.000 1.362 203 I CB 0.808 38.926 38.000 0.197 0.000 1.432 203 I HN 0.236 nan 8.210 nan 0.000 0.454 204 F N 1.890 121.884 119.950 0.073 0.000 2.615 204 F HA 0.655 5.187 4.527 0.010 0.000 0.312 204 F C -1.172 174.648 175.800 0.034 0.000 1.119 204 F CA -0.783 57.200 58.000 -0.029 0.000 0.979 204 F CB 1.137 40.128 39.000 -0.016 0.000 1.266 204 F HN -0.012 nan 8.300 nan 0.000 0.444 205 S N 4.796 120.499 115.700 0.005 0.000 2.564 205 S HA 0.771 5.249 4.470 0.013 0.000 0.274 205 S C -1.074 173.571 174.600 0.074 0.000 1.124 205 S CA -0.949 57.212 58.200 -0.064 0.000 0.869 205 S CB 1.652 64.876 63.200 0.039 0.000 1.105 205 S HN 0.790 nan 8.310 nan 0.000 0.472 206 I N 2.400 123.034 120.570 0.106 0.000 2.352 206 I HA 0.379 4.557 4.170 0.013 0.000 0.290 206 I C 1.535 177.728 176.117 0.126 0.000 1.036 206 I CA -0.490 60.868 61.300 0.096 0.000 1.336 206 I CB 0.985 38.974 38.000 -0.018 0.000 1.407 206 I HN 0.844 nan 8.210 nan 0.000 0.497 207 R N 4.820 125.339 120.500 0.031 0.000 2.146 207 R HA 0.226 4.574 4.340 0.013 0.000 0.206 207 R C -0.052 176.232 176.300 -0.027 0.000 1.049 207 R CA 0.611 56.670 56.100 -0.068 0.000 1.029 207 R CB 0.661 30.768 30.300 -0.321 0.000 0.949 207 R HN 0.671 nan 8.270 nan 0.000 0.471 208 E N -0.004 120.205 120.200 0.015 0.000 2.366 208 E HA 0.369 4.727 4.350 0.013 0.000 0.278 208 E C -1.770 174.860 176.600 0.049 0.000 0.923 208 E CA -0.885 55.532 56.400 0.029 0.000 0.761 208 E CB 3.162 32.885 29.700 0.038 0.000 1.231 208 E HN -0.116 nan 8.360 nan 0.000 0.443 209 V N 1.457 121.385 119.914 0.023 0.000 2.760 209 V HA 0.732 4.859 4.120 0.013 0.000 0.309 209 V C -0.623 175.439 176.094 -0.053 0.000 1.077 209 V CA -0.592 61.693 62.300 -0.026 0.000 0.910 209 V CB 1.714 33.497 31.823 -0.067 0.000 1.008 209 V HN 0.883 nan 8.190 nan 0.000 0.424 210 S N 3.119 118.737 115.700 -0.136 0.000 2.615 210 S HA 0.763 5.241 4.470 0.013 0.000 0.268 210 S C -1.524 172.887 174.600 -0.314 0.000 1.146 210 S CA -0.742 57.368 58.200 -0.150 0.000 0.818 210 S CB 1.337 64.536 63.200 -0.002 0.000 1.111 210 S HN 0.285 nan 8.310 nan 0.000 0.465 211 F N 1.554 121.488 119.950 -0.026 0.000 2.404 211 F HA 0.711 5.247 4.527 0.014 0.000 0.339 211 F C 0.815 176.534 175.800 -0.136 0.000 1.105 211 F CA -0.011 57.953 58.000 -0.061 0.000 1.087 211 F CB 1.597 40.577 39.000 -0.035 0.000 1.143 211 F HN 0.482 nan 8.300 nan 0.000 0.491 212 Q N 0.703 120.509 119.800 0.012 0.000 2.495 212 Q HA 0.300 4.648 4.340 0.013 0.000 0.287 212 Q C -0.918 175.045 176.000 -0.063 0.000 1.078 212 Q CA -0.916 54.800 55.803 -0.144 0.000 0.793 212 Q CB 2.295 30.811 28.738 -0.370 0.000 1.459 212 Q HN 0.549 nan 8.270 nan 0.000 0.422 213 S N 0.772 116.420 115.700 -0.086 0.000 2.523 213 S HA 0.273 4.751 4.470 0.013 0.000 0.275 213 S C -0.009 174.568 174.600 -0.038 0.000 1.281 213 S CA -0.245 57.928 58.200 -0.044 0.000 1.050 213 S CB 0.234 63.409 63.200 -0.042 0.000 0.937 213 S HN 0.555 nan 8.310 nan 0.000 0.492 214 T N 2.373 116.921 114.554 -0.011 0.000 2.932 214 T HA 0.387 4.745 4.350 0.013 0.000 0.312 214 T C 1.340 176.040 174.700 0.001 0.000 1.071 214 T CA 0.074 62.174 62.100 0.001 0.000 1.128 214 T CB 0.210 69.085 68.868 0.013 0.000 0.984 214 T HN 1.667 nan 8.240 nan 0.000 0.549 215 G N 1.309 110.115 108.800 0.010 0.000 2.296 215 G HA2 -0.307 3.661 3.960 0.013 0.000 0.282 215 G HA3 -0.307 3.661 3.960 0.013 0.000 0.282 215 G C -0.078 174.829 174.900 0.011 0.000 1.014 215 G CA 0.573 45.681 45.100 0.015 0.000 0.812 215 G HN 1.188 nan 8.290 nan 0.000 0.508 216 E N 0.261 120.461 120.200 0.001 0.000 2.417 216 E HA 0.324 4.682 4.350 0.013 0.000 0.261 216 E C 1.959 178.572 176.600 0.023 0.000 1.000 216 E CA 0.385 56.784 56.400 -0.001 0.000 0.919 216 E CB 0.306 29.985 29.700 -0.034 0.000 0.955 216 E HN 0.497 nan 8.360 nan 0.000 0.455 217 S N 3.686 119.401 115.700 0.026 0.000 2.402 217 S HA -0.213 4.265 4.470 0.013 0.000 0.233 217 S C 0.482 175.116 174.600 0.057 0.000 1.030 217 S CA 1.251 59.473 58.200 0.037 0.000 1.003 217 S CB -0.073 63.146 63.200 0.031 0.000 0.813 217 S HN 0.646 nan 8.310 nan 0.000 0.477 218 E N -1.733 118.509 120.200 0.070 0.000 2.296 218 E HA 0.384 4.742 4.350 0.013 0.000 0.224 218 E C -1.459 175.242 176.600 0.169 0.000 0.949 218 E CA -1.005 55.467 56.400 0.120 0.000 0.879 218 E CB 0.534 30.301 29.700 0.112 0.000 1.922 218 E HN 0.318 nan 8.360 nan 0.000 0.437 219 W N 2.069 123.382 121.300 0.022 0.000 2.632 219 W HA 0.456 5.123 4.660 0.012 0.000 0.328 219 W C -1.126 175.406 176.519 0.023 0.000 1.044 219 W CA -0.545 56.814 57.345 0.024 0.000 1.225 219 W CB 1.473 30.945 29.460 0.021 0.000 1.396 219 W HN 0.313 nan 8.180 nan 0.000 0.499 220 K N 5.193 125.536 120.400 -0.095 0.000 2.300 220 K HA 0.029 4.357 4.320 0.013 0.000 0.264 220 K C 0.991 177.695 176.600 0.172 0.000 1.083 220 K CA -0.116 56.192 56.287 0.035 0.000 0.958 220 K CB 0.429 32.886 32.500 -0.071 0.000 1.318 220 K HN 0.445 nan 8.250 nan 0.000 0.448 221 D N 2.796 123.401 120.400 0.342 0.000 2.352 221 D HA -0.097 4.551 4.640 0.013 0.000 0.232 221 D C 0.619 177.018 176.300 0.165 0.000 1.055 221 D CA 0.413 54.603 54.000 0.318 0.000 0.891 221 D CB 0.266 41.195 40.800 0.215 0.000 0.897 221 D HN 0.521 nan 8.370 nan 0.000 0.529 222 T N -3.223 111.402 114.554 0.119 0.000 3.105 222 T HA 0.104 4.462 4.350 0.013 0.000 0.253 222 T C 0.532 175.283 174.700 0.085 0.000 1.047 222 T CA -0.630 61.521 62.100 0.085 0.000 0.944 222 T CB -0.083 68.825 68.868 0.065 0.000 1.016 222 T HN -0.119 nan 8.240 nan 0.000 0.544 223 N N 1.815 120.566 118.700 0.085 0.000 2.479 223 N HA 0.228 4.976 4.740 0.013 0.000 0.285 223 N C -0.910 174.678 175.510 0.131 0.000 1.075 223 N CA -0.588 52.520 53.050 0.096 0.000 0.967 223 N CB 0.854 39.365 38.487 0.039 0.000 1.137 223 N HN 0.300 nan 8.380 nan 0.000 0.472 224 Y N 1.562 121.905 120.300 0.073 0.000 2.805 224 Y HA -0.101 4.457 4.550 0.013 0.000 0.331 224 Y C 0.037 175.985 175.900 0.080 0.000 1.241 224 Y CA 0.808 58.952 58.100 0.074 0.000 1.546 224 Y CB 0.214 38.716 38.460 0.070 0.000 1.248 224 Y HN 0.290 nan 8.280 nan 0.000 0.559 225 T N 8.789 123.031 114.554 -0.520 0.000 2.864 225 T HA 0.244 4.602 4.350 0.013 0.000 0.299 225 T C -1.068 173.371 174.700 -0.435 0.000 1.011 225 T CA -0.652 61.283 62.100 -0.275 0.000 0.975 225 T CB 0.540 69.380 68.868 -0.046 0.000 0.962 225 T HN 0.544 nan 8.240 nan 0.000 0.448 226 L N 4.592 125.695 121.223 -0.200 0.000 2.361 226 L HA 0.389 4.737 4.340 0.013 0.000 0.278 226 L C 0.281 177.128 176.870 -0.039 0.000 1.113 226 L CA -0.055 54.747 54.840 -0.063 0.000 0.849 226 L CB 0.266 42.394 42.059 0.115 0.000 1.155 226 L HN 0.485 nan 8.230 nan 0.000 0.452 227 N N 2.289 120.962 118.700 -0.045 0.000 2.426 227 N HA 0.093 4.841 4.740 0.013 0.000 0.275 227 N C 0.845 176.358 175.510 0.005 0.000 1.019 227 N CA 0.473 53.505 53.050 -0.030 0.000 0.941 227 N CB 1.634 40.091 38.487 -0.050 0.000 1.123 227 N HN 0.802 nan 8.380 nan 0.000 0.486 228 T N 0.030 114.596 114.554 0.020 0.000 3.055 228 T HA -0.119 4.239 4.350 0.013 0.000 0.265 228 T C 1.293 175.978 174.700 -0.024 0.000 1.111 228 T CA 0.656 62.785 62.100 0.049 0.000 1.118 228 T CB -0.015 68.939 68.868 0.142 0.000 0.909 228 T HN 0.480 nan 8.240 nan 0.000 0.501 229 D N 3.391 123.765 120.400 -0.044 0.000 2.133 229 D HA -0.158 4.489 4.640 0.013 0.000 0.192 229 D C 1.181 177.455 176.300 -0.042 0.000 1.001 229 D CA 1.784 55.749 54.000 -0.059 0.000 0.844 229 D CB -0.433 40.334 40.800 -0.055 0.000 0.944 229 D HN 0.631 nan 8.370 nan 0.000 0.447 230 S N -0.202 115.487 115.700 -0.018 0.000 2.222 230 S HA 0.470 4.948 4.470 0.013 0.000 0.173 230 S C -0.464 174.148 174.600 0.020 0.000 1.466 230 S CA -1.000 57.200 58.200 -0.000 0.000 1.184 230 S CB 0.489 63.692 63.200 0.006 0.000 1.168 230 S HN 0.195 nan 8.310 nan 0.000 0.475 231 L N 1.428 122.663 121.223 0.020 0.000 2.370 231 L HA 0.663 5.011 4.340 0.013 0.000 0.266 231 L C -0.665 176.235 176.870 0.051 0.000 1.002 231 L CA -0.379 54.488 54.840 0.045 0.000 0.818 231 L CB 1.946 44.052 42.059 0.078 0.000 1.325 231 L HN 0.424 nan 8.230 nan 0.000 0.418 232 D N 2.959 123.377 120.400 0.030 0.000 2.488 232 D HA -0.067 4.580 4.640 0.013 0.000 0.238 232 D C 1.069 177.350 176.300 -0.031 0.000 1.138 232 D CA 0.427 54.411 54.000 -0.025 0.000 0.873 232 D CB 0.574 41.298 40.800 -0.127 0.000 1.183 232 D HN 0.524 nan 8.370 nan 0.000 0.458 233 W N 3.569 124.892 121.300 0.039 0.000 2.363 233 W HA -0.135 4.532 4.660 0.012 0.000 0.296 233 W C 1.311 177.881 176.519 0.085 0.000 1.212 233 W CA 0.766 58.139 57.345 0.048 0.000 1.260 233 W CB -1.402 28.059 29.460 0.002 0.000 1.131 233 W HN 0.443 nan 8.180 nan 0.000 0.530 234 A N 1.853 123.960 122.820 -1.188 0.000 1.902 234 A HA -0.135 4.193 4.320 0.013 0.000 0.217 234 A C 2.171 179.575 177.584 -0.299 0.000 1.181 234 A CA 2.026 53.473 52.037 -0.983 0.000 0.623 234 A CB -1.014 17.252 19.000 -1.222 0.000 0.818 234 A HN 0.276 nan 8.150 nan 0.000 0.443 235 L N -1.721 119.392 121.223 -0.182 0.000 2.056 235 L HA -0.102 4.246 4.340 0.013 0.000 0.207 235 L C 2.254 179.145 176.870 0.035 0.000 1.078 235 L CA 2.226 57.061 54.840 -0.010 0.000 0.749 235 L CB -0.973 41.072 42.059 -0.024 0.000 0.901 235 L HN 0.499 nan 8.230 nan 0.000 0.433 236 Y N 0.641 120.907 120.300 -0.056 0.000 2.128 236 Y HA -0.286 4.271 4.550 0.012 0.000 0.284 236 Y C 2.229 178.119 175.900 -0.017 0.000 1.154 236 Y CA 2.222 60.309 58.100 -0.020 0.000 1.149 236 Y CB -0.342 38.118 38.460 0.001 0.000 0.976 236 Y HN 0.329 nan 8.280 nan 0.000 0.505 237 D N -1.145 119.284 120.400 0.049 0.000 2.144 237 D HA -0.188 4.460 4.640 0.013 0.000 0.199 237 D C 2.097 178.313 176.300 -0.140 0.000 0.984 237 D CA 1.629 55.596 54.000 -0.055 0.000 0.834 237 D CB -0.500 40.287 40.800 -0.021 0.000 0.955 237 D HN 0.512 nan 8.370 nan 0.000 0.465 238 H N 0.115 119.162 119.070 -0.040 0.000 2.389 238 H HA 0.020 4.585 4.556 0.014 0.000 0.299 238 H C 2.370 177.696 175.328 -0.003 0.000 1.081 238 H CA 0.555 56.592 56.048 -0.018 0.000 1.345 238 H CB -0.151 29.586 29.762 -0.043 0.000 1.393 238 H HN 0.192 nan 8.280 nan 0.000 0.520 239 L N -0.221 121.017 121.223 0.025 0.000 2.093 239 L HA -0.172 4.176 4.340 0.013 0.000 0.208 239 L C 2.582 179.462 176.870 0.017 0.000 1.085 239 L CA 0.633 55.467 54.840 -0.009 0.000 0.755 239 L CB -0.238 41.737 42.059 -0.139 0.000 0.904 239 L HN 0.184 nan 8.230 nan 0.000 0.435 240 M N -0.639 118.883 119.600 -0.130 0.000 2.132 240 M HA -0.175 4.313 4.480 0.013 0.000 0.263 240 M C 1.853 178.185 176.300 0.053 0.000 1.065 240 M CA 1.564 56.810 55.300 -0.090 0.000 1.122 240 M CB -1.038 31.436 32.600 -0.209 0.000 1.365 240 M HN 0.188 nan 8.290 nan 0.000 0.411 241 D N -0.175 120.264 120.400 0.065 0.000 2.117 241 D HA -0.159 4.489 4.640 0.013 0.000 0.197 241 D C 1.795 178.180 176.300 0.142 0.000 0.987 241 D CA 0.975 55.036 54.000 0.102 0.000 0.829 241 D CB -0.487 40.386 40.800 0.122 0.000 0.961 241 D HN 0.260 nan 8.370 nan 0.000 0.460 242 F N 1.297 121.269 119.950 0.037 0.000 2.095 242 F HA -0.147 4.388 4.527 0.014 0.000 0.298 242 F C 2.145 177.967 175.800 0.037 0.000 1.104 242 F CA 1.186 59.207 58.000 0.034 0.000 1.232 242 F CB -0.281 38.732 39.000 0.021 0.000 0.987 242 F HN -0.101 nan 8.300 nan 0.000 0.475 243 L N -0.536 120.758 121.223 0.118 0.000 2.056 243 L HA -0.158 4.190 4.340 0.013 0.000 0.207 243 L C 2.774 179.644 176.870 -0.000 0.000 1.078 243 L CA 1.032 55.900 54.840 0.047 0.000 0.749 243 L CB -1.178 40.999 42.059 0.197 0.000 0.901 243 L HN 0.221 nan 8.230 nan 0.000 0.433 244 A N -0.011 122.842 122.820 0.055 0.000 1.883 244 A HA -0.252 4.076 4.320 0.013 0.000 0.217 244 A C 1.852 179.429 177.584 -0.013 0.000 1.186 244 A CA 2.040 54.109 52.037 0.054 0.000 0.624 244 A CB -0.603 18.446 19.000 0.082 0.000 0.822 244 A HN 0.338 nan 8.150 nan 0.000 0.444 245 D N -0.626 119.738 120.400 -0.060 0.000 2.311 245 D HA -0.095 4.553 4.640 0.013 0.000 0.212 245 D C 1.520 177.730 176.300 -0.150 0.000 0.972 245 D CA 0.927 54.868 54.000 -0.098 0.000 0.887 245 D CB -0.163 40.560 40.800 -0.129 0.000 0.915 245 D HN 0.496 nan 8.370 nan 0.000 0.497 246 R N -1.191 119.198 120.500 -0.184 0.000 2.546 246 R HA 0.325 4.673 4.340 0.013 0.000 0.320 246 R C 1.052 177.280 176.300 -0.120 0.000 1.021 246 R CA 0.349 56.332 56.100 -0.195 0.000 1.088 246 R CB 0.881 31.015 30.300 -0.277 0.000 1.278 246 R HN 0.065 nan 8.270 nan 0.000 0.557 247 G N 0.491 109.261 108.800 -0.049 0.000 2.176 247 G HA2 -0.246 3.722 3.960 0.013 0.000 0.253 247 G HA3 -0.246 3.722 3.960 0.013 0.000 0.253 247 G C 0.094 175.001 174.900 0.013 0.000 0.979 247 G CA -0.060 45.071 45.100 0.052 0.000 0.641 247 G HN 0.156 nan 8.290 nan 0.000 0.530 248 V N 2.700 122.551 119.914 -0.105 0.000 2.270 248 V HA 0.556 4.684 4.120 0.013 0.000 0.263 248 V C 0.063 176.170 176.094 0.022 0.000 1.066 248 V CA 0.156 62.283 62.300 -0.289 0.000 0.857 248 V CB 0.688 32.339 31.823 -0.287 0.000 1.099 248 V HN 0.575 nan 8.190 nan 0.000 0.476 249 D N 1.588 122.060 120.400 0.119 0.000 2.758 249 D HA 0.255 4.903 4.640 0.013 0.000 0.279 249 D C 0.746 177.223 176.300 0.296 0.000 1.111 249 D CA -0.845 53.329 54.000 0.290 0.000 1.109 249 D CB 0.609 41.537 40.800 0.213 0.000 1.428 249 D HN 0.051 nan 8.370 nan 0.000 0.586 250 N N -1.133 117.790 118.700 0.370 0.000 2.149 250 N HA -0.154 4.594 4.740 0.013 0.000 0.188 250 N C 1.195 176.808 175.510 0.172 0.000 1.019 250 N CA 1.654 54.898 53.050 0.323 0.000 0.857 250 N CB -0.166 38.477 38.487 0.260 0.000 0.997 250 N HN 0.401 nan 8.380 nan 0.000 0.426 251 T N 0.792 115.433 114.554 0.144 0.000 2.708 251 T HA -0.152 4.206 4.350 0.013 0.000 0.266 251 T C 1.541 176.265 174.700 0.039 0.000 1.037 251 T CA 0.870 63.022 62.100 0.087 0.000 1.146 251 T CB -0.468 68.460 68.868 0.099 0.000 0.865 251 T HN 0.235 nan 8.240 nan 0.000 0.435 252 F N 2.304 122.206 119.950 -0.080 0.000 2.095 252 F HA -0.067 4.466 4.527 0.011 0.000 0.298 252 F C 2.453 178.059 175.800 -0.324 0.000 1.104 252 F CA 1.148 59.023 58.000 -0.208 0.000 1.232 252 F CB -0.658 38.200 39.000 -0.237 0.000 0.987 252 F HN 0.143 nan 8.300 nan 0.000 0.475 253 A N 0.019 122.713 122.820 -0.210 0.000 1.902 253 A HA -0.199 4.129 4.320 0.013 0.000 0.217 253 A C 1.956 179.457 177.584 -0.138 0.000 1.181 253 A CA 2.009 53.875 52.037 -0.286 0.000 0.623 253 A CB -1.036 17.884 19.000 -0.134 0.000 0.818 253 A HN 0.464 nan 8.150 nan 0.000 0.443 254 D N -0.290 120.070 120.400 -0.067 0.000 2.117 254 D HA -0.116 4.532 4.640 0.013 0.000 0.197 254 D C 1.893 178.083 176.300 -0.182 0.000 0.987 254 D CA 1.425 55.388 54.000 -0.063 0.000 0.829 254 D CB -0.388 40.402 40.800 -0.018 0.000 0.961 254 D HN 0.653 nan 8.370 nan 0.000 0.460 255 E N 0.116 120.159 120.200 -0.263 0.000 2.150 255 E HA -0.066 4.292 4.350 0.013 0.000 0.193 255 E C 2.171 178.494 176.600 -0.462 0.000 0.985 255 E CA 0.048 56.257 56.400 -0.319 0.000 0.814 255 E CB 0.015 29.531 29.700 -0.307 0.000 0.752 255 E HN 0.228 nan 8.360 nan 0.000 0.466 256 L N 0.554 121.374 121.223 -0.672 0.000 2.156 256 L HA -0.130 4.218 4.340 0.013 0.000 0.208 256 L C 2.167 178.684 176.870 -0.588 0.000 1.095 256 L CA 0.695 55.060 54.840 -0.792 0.000 0.770 256 L CB 0.052 41.459 42.059 -1.087 0.000 0.914 256 L HN -0.004 nan 8.230 nan 0.000 0.439 257 V N 0.419 120.077 119.914 -0.427 0.000 2.343 257 V HA -0.273 3.855 4.120 0.013 0.000 0.247 257 V C 2.382 178.297 176.094 -0.298 0.000 1.051 257 V CA 2.131 64.197 62.300 -0.390 0.000 1.036 257 V CB -0.521 31.093 31.823 -0.348 0.000 0.654 257 V HN 0.514 nan 8.190 nan 0.000 0.451 258 E N -0.164 119.887 120.200 -0.249 0.000 2.077 258 E HA -0.242 4.116 4.350 0.013 0.000 0.193 258 E C 2.133 178.630 176.600 -0.171 0.000 0.989 258 E CA 1.392 57.683 56.400 -0.183 0.000 0.800 258 E CB -0.246 29.362 29.700 -0.154 0.000 0.746 258 E HN 0.436 nan 8.360 nan 0.000 0.452 259 L N 0.856 121.952 121.223 -0.211 0.000 2.027 259 L HA -0.142 4.206 4.340 0.013 0.000 0.206 259 L C 2.403 179.210 176.870 -0.106 0.000 1.074 259 L CA 1.913 56.665 54.840 -0.147 0.000 0.745 259 L CB -0.756 41.205 42.059 -0.163 0.000 0.898 259 L HN -0.024 nan 8.230 nan 0.000 0.433 260 S N -1.510 114.057 115.700 -0.222 0.000 2.370 260 S HA -0.216 4.262 4.470 0.013 0.000 0.226 260 S C 1.905 176.463 174.600 -0.071 0.000 1.033 260 S CA 1.945 60.058 58.200 -0.145 0.000 1.011 260 S CB -0.509 62.470 63.200 -0.368 0.000 0.852 260 S HN 0.692 nan 8.310 nan 0.000 0.457 261 T N 1.773 116.258 114.554 -0.115 0.000 2.746 261 T HA 0.038 4.396 4.350 0.013 0.000 0.267 261 T C 2.053 176.744 174.700 -0.014 0.000 1.039 261 T CA 1.302 63.358 62.100 -0.073 0.000 1.142 261 T CB -0.618 68.190 68.868 -0.099 0.000 0.866 261 T HN 0.528 nan 8.240 nan 0.000 0.444 262 A N 0.962 123.766 122.820 -0.028 0.000 1.930 262 A HA 0.100 4.428 4.320 0.013 0.000 0.217 262 A C 2.282 179.894 177.584 0.046 0.000 1.175 262 A CA 0.971 53.006 52.037 -0.004 0.000 0.627 262 A CB -0.718 18.259 19.000 -0.038 0.000 0.815 262 A HN 0.455 nan 8.150 nan 0.000 0.443 263 L N -0.805 120.447 121.223 0.048 0.000 2.056 263 L HA -0.182 4.166 4.340 0.013 0.000 0.207 263 L C 2.655 179.577 176.870 0.087 0.000 1.078 263 L CA 1.688 56.572 54.840 0.074 0.000 0.749 263 L CB -0.411 41.710 42.059 0.104 0.000 0.901 263 L HN 0.524 nan 8.230 nan 0.000 0.433 264 E N -0.226 120.019 120.200 0.074 0.000 2.058 264 E HA -0.309 4.049 4.350 0.013 0.000 0.194 264 E C 2.247 178.910 176.600 0.106 0.000 0.997 264 E CA 1.618 58.055 56.400 0.062 0.000 0.801 264 E CB -0.262 29.445 29.700 0.011 0.000 0.746 264 E HN 0.372 nan 8.360 nan 0.000 0.450 265 H N 0.231 119.325 119.070 0.040 0.000 2.423 265 H HA -0.010 4.554 4.556 0.014 0.000 0.297 265 H C 1.812 177.224 175.328 0.140 0.000 1.075 265 H CA 1.831 57.932 56.048 0.089 0.000 1.342 265 H CB 0.243 30.025 29.762 0.034 0.000 1.395 265 H HN 0.365 nan 8.280 nan 0.000 0.530 266 Q N 0.011 119.967 119.800 0.260 0.000 2.123 266 Q HA -0.071 4.277 4.340 0.013 0.000 0.199 266 Q C 2.038 178.120 176.000 0.136 0.000 0.966 266 Q CA 0.914 56.829 55.803 0.186 0.000 0.845 266 Q CB 0.192 28.998 28.738 0.114 0.000 0.907 266 Q HN 0.613 nan 8.270 nan 0.000 0.439 267 E N -0.161 120.116 120.200 0.128 0.000 2.285 267 E HA -0.159 4.199 4.350 0.013 0.000 0.194 267 E C 1.514 178.209 176.600 0.159 0.000 0.997 267 E CA 0.474 56.942 56.400 0.114 0.000 0.845 267 E CB 0.014 29.765 29.700 0.085 0.000 0.782 267 E HN 0.335 nan 8.360 nan 0.000 0.491 268 Y N 1.538 121.849 120.300 0.019 0.000 2.200 268 Y HA -0.142 4.417 4.550 0.014 0.000 0.290 268 Y C 1.872 177.817 175.900 0.075 0.000 1.137 268 Y CA 1.170 59.280 58.100 0.016 0.000 1.163 268 Y CB -0.164 38.218 38.460 -0.131 0.000 0.988 268 Y HN -0.096 nan 8.280 nan 0.000 0.518 269 I N -0.620 119.921 120.570 -0.048 0.000 2.179 269 I HA -0.323 3.855 4.170 0.013 0.000 0.242 269 I C 2.203 178.266 176.117 -0.089 0.000 1.088 269 I CA 1.832 63.058 61.300 -0.124 0.000 1.357 269 I CB -0.763 37.257 38.000 0.034 0.000 1.051 269 I HN 0.180 nan 8.210 nan 0.000 0.409 270 T N 1.017 115.570 114.554 -0.001 0.000 2.720 270 T HA -0.228 4.130 4.350 0.013 0.000 0.268 270 T C 1.688 176.380 174.700 -0.013 0.000 1.037 270 T CA 1.569 63.670 62.100 0.002 0.000 1.144 270 T CB -0.454 68.439 68.868 0.042 0.000 0.864 270 T HN 0.277 nan 8.240 nan 0.000 0.444 271 F N 1.750 121.631 119.950 -0.115 0.000 2.102 271 F HA -0.029 4.506 4.527 0.013 0.000 0.298 271 F C 1.917 177.616 175.800 -0.169 0.000 1.105 271 F CA 1.062 58.989 58.000 -0.120 0.000 1.239 271 F CB -0.527 38.420 39.000 -0.088 0.000 0.991 271 F HN 0.056 nan 8.300 nan 0.000 0.474 272 L N -0.045 120.994 121.223 -0.306 0.000 2.079 272 L HA -0.227 4.121 4.340 0.013 0.000 0.210 272 L C 2.348 179.023 176.870 -0.325 0.000 1.081 272 L CA 1.750 56.367 54.840 -0.372 0.000 0.752 272 L CB -0.785 41.058 42.059 -0.359 0.000 0.896 272 L HN 0.217 nan 8.230 nan 0.000 0.433 273 E N -0.117 119.937 120.200 -0.243 0.000 2.072 273 E HA -0.197 4.161 4.350 0.013 0.000 0.191 273 E C 1.724 178.204 176.600 -0.201 0.000 0.985 273 E CA 1.138 57.429 56.400 -0.181 0.000 0.801 273 E CB -0.012 29.618 29.700 -0.116 0.000 0.750 273 E HN 0.444 nan 8.360 nan 0.000 0.452 274 D N 0.659 120.912 120.400 -0.246 0.000 2.144 274 D HA -0.132 4.515 4.640 0.013 0.000 0.200 274 D C 1.889 178.014 176.300 -0.291 0.000 0.978 274 D CA 0.551 54.413 54.000 -0.231 0.000 0.833 274 D CB -0.123 40.540 40.800 -0.229 0.000 0.961 274 D HN 0.059 nan 8.370 nan 0.000 0.470 275 L N 1.072 121.997 121.223 -0.495 0.000 2.093 275 L HA -0.091 4.257 4.340 0.013 0.000 0.208 275 L C 2.019 178.705 176.870 -0.305 0.000 1.085 275 L CA 1.675 56.232 54.840 -0.471 0.000 0.755 275 L CB -0.355 41.311 42.059 -0.654 0.000 0.904 275 L HN -0.141 nan 8.230 nan 0.000 0.435 276 K N -1.138 119.090 120.400 -0.287 0.000 2.025 276 K HA -0.134 4.194 4.320 0.013 0.000 0.207 276 K C 2.025 178.530 176.600 -0.158 0.000 1.049 276 K CA 1.624 57.773 56.287 -0.230 0.000 0.933 276 K CB -0.100 32.295 32.500 -0.175 0.000 0.714 276 K HN 0.354 nan 8.250 nan 0.000 0.438 277 S N 0.521 116.150 115.700 -0.119 0.000 2.382 277 S HA -0.132 4.346 4.470 0.013 0.000 0.228 277 S C 1.504 176.064 174.600 -0.067 0.000 1.027 277 S CA 1.218 59.367 58.200 -0.084 0.000 0.991 277 S CB -0.398 62.766 63.200 -0.059 0.000 0.823 277 S HN 0.372 nan 8.310 nan 0.000 0.469 278 F N 2.495 122.326 119.950 -0.198 0.000 2.060 278 F HA -0.098 4.437 4.527 0.013 0.000 0.295 278 F C 2.158 177.842 175.800 -0.193 0.000 1.120 278 F CA 1.135 59.029 58.000 -0.177 0.000 1.205 278 F CB -0.579 38.314 39.000 -0.177 0.000 0.986 278 F HN -0.051 nan 8.300 nan 0.000 0.470 279 V N 0.509 120.360 119.914 -0.104 0.000 2.720 279 V HA -0.282 3.846 4.120 0.013 0.000 0.256 279 V C 2.347 178.253 176.094 -0.313 0.000 1.082 279 V CA 2.078 64.253 62.300 -0.209 0.000 1.101 279 V CB -0.811 30.859 31.823 -0.256 0.000 0.693 279 V HN 0.317 nan 8.190 nan 0.000 0.479 280 K N 0.708 120.932 120.400 -0.294 0.000 2.186 280 K HA -0.019 4.309 4.320 0.013 0.000 0.202 280 K C 1.385 177.693 176.600 -0.487 0.000 1.052 280 K CA 0.693 56.776 56.287 -0.340 0.000 0.965 280 K CB 0.066 32.473 32.500 -0.155 0.000 0.746 280 K HN 0.628 nan 8.250 nan 0.000 0.457 281 S N 0.780 116.245 115.700 -0.393 0.000 2.589 281 S HA 0.093 4.571 4.470 0.013 0.000 0.265 281 S C -0.252 174.118 174.600 -0.384 0.000 1.342 281 S CA -0.685 57.309 58.200 -0.343 0.000 1.005 281 S CB 0.924 63.947 63.200 -0.295 0.000 0.909 281 S HN 0.303 nan 8.310 nan 0.000 0.555 282 Q N 0.000 119.647 119.800 -0.255 0.000 2.315 282 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 282 Q CA 0.000 55.691 55.803 -0.187 0.000 1.022 282 Q CB 0.000 28.610 28.738 -0.213 0.000 1.108 282 Q HN 0.000 nan 8.270 nan 0.000 0.481