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 1hia_1_B DATA FIRST_RESID 96 DATA SEQUENCE GKDYSHDLML LRLQSPAKIT DAVKVLELPT XQEPEXLGST cEASGWGSIE DATA SEQUENCE PPDFEFPDEI QCVQLTLLQN TFcADAHPDK VTESMLcAYL PGKDTcMGDS DATA SEQUENCE GGPLIcNGXX XXMWQGITSW GHTPcSANKP SIYTKLIFYL DWIDDTITEN DATA SEQUENCE P 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 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 96 G C 0.000 174.760 174.900 -0.233 0.000 0.946 96 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 97 K N -0.782 119.313 120.400 -0.509 0.000 2.612 97 K HA 0.206 4.527 4.320 0.001 0.000 0.199 97 K C -1.046 174.981 176.600 -0.954 0.000 1.520 97 K CA -0.344 55.475 56.287 -0.780 0.000 1.039 97 K CB 0.691 32.968 32.500 -0.373 0.000 1.286 97 K HN -0.018 nan 8.250 nan 0.000 0.622 98 D N 0.957 120.900 120.400 -0.762 0.000 2.472 98 D HA 0.163 4.804 4.640 0.001 0.000 0.234 98 D C -0.881 175.147 176.300 -0.453 0.000 1.088 98 D CA -0.548 53.151 54.000 -0.502 0.000 0.882 98 D CB 0.594 41.257 40.800 -0.229 0.000 1.037 98 D HN 0.142 nan 8.370 nan 0.000 0.520 99 Y N 0.878 121.059 120.300 -0.200 0.000 2.645 99 Y HA 0.220 4.770 4.550 0.000 0.000 0.307 99 Y C 1.058 176.909 175.900 -0.082 0.000 1.151 99 Y CA -0.681 57.311 58.100 -0.179 0.000 1.291 99 Y CB -0.414 37.821 38.460 -0.375 0.000 1.135 99 Y HN 0.085 nan 8.280 nan 0.000 0.523 100 S N 0.448 116.119 115.700 -0.049 0.000 2.584 100 S HA 0.030 4.500 4.470 0.001 0.000 0.270 100 S C 0.261 174.698 174.600 -0.273 0.000 1.346 100 S CA -0.043 58.003 58.200 -0.257 0.000 1.018 100 S CB 0.108 62.996 63.200 -0.520 0.000 0.899 100 S HN 0.591 nan 8.310 nan 0.000 0.542 101 H N -1.023 118.093 119.070 0.078 0.000 3.109 101 H HA -0.135 4.421 4.556 0.000 0.000 0.245 101 H C -0.212 175.003 175.328 -0.187 0.000 1.187 101 H CA 0.758 56.753 56.048 -0.088 0.000 1.136 101 H CB -1.835 27.880 29.762 -0.078 0.000 1.243 101 H HN 0.642 nan 8.280 nan 0.000 0.328 102 D N 1.439 121.826 120.400 -0.021 0.000 2.662 102 D HA 0.294 4.934 4.640 0.001 0.000 0.228 102 D C 0.726 176.995 176.300 -0.051 0.000 1.090 102 D CA 0.052 54.046 54.000 -0.011 0.000 1.118 102 D CB -0.692 40.143 40.800 0.058 0.000 1.129 102 D HN 0.550 nan 8.370 nan 0.000 0.472 103 L N -0.546 120.601 121.223 -0.126 0.000 2.434 103 L HA 0.714 5.055 4.340 0.001 0.000 0.260 103 L C -1.294 175.582 176.870 0.010 0.000 0.983 103 L CA -1.098 53.700 54.840 -0.069 0.000 0.820 103 L CB 2.256 44.225 42.059 -0.149 0.000 1.361 103 L HN 0.031 nan 8.230 nan 0.000 0.410 104 M N 3.020 122.704 119.600 0.141 0.000 2.470 104 M HA 0.598 5.079 4.480 0.001 0.000 0.285 104 M C -2.217 174.225 176.300 0.236 0.000 1.213 104 M CA -0.491 54.943 55.300 0.222 0.000 0.901 104 M CB 2.521 35.199 32.600 0.130 0.000 1.718 104 M HN 0.763 nan 8.290 nan 0.000 0.469 105 L N 3.741 125.106 121.223 0.236 0.000 2.331 105 L HA 0.680 5.021 4.340 0.001 0.000 0.275 105 L C -1.461 175.455 176.870 0.076 0.000 1.022 105 L CA -1.023 53.885 54.840 0.114 0.000 0.812 105 L CB 1.944 43.994 42.059 -0.015 0.000 1.257 105 L HN 0.573 nan 8.230 nan 0.000 0.435 106 L N 2.863 124.118 121.223 0.054 0.000 2.410 106 L HA 0.488 4.829 4.340 0.001 0.000 0.270 106 L C -0.380 176.503 176.870 0.022 0.000 0.983 106 L CA -0.277 54.586 54.840 0.039 0.000 0.822 106 L CB 1.870 43.955 42.059 0.044 0.000 1.285 106 L HN 0.467 nan 8.230 nan 0.000 0.409 107 R N 3.405 123.912 120.500 0.011 0.000 2.255 107 R HA 0.655 4.996 4.340 0.001 0.000 0.326 107 R C -0.941 175.363 176.300 0.005 0.000 0.986 107 R CA -0.599 55.503 56.100 0.004 0.000 0.847 107 R CB 0.719 31.016 30.300 -0.006 0.000 1.111 107 R HN 0.621 nan 8.270 nan 0.000 0.452 108 L N 4.521 125.747 121.223 0.006 0.000 2.452 108 L HA 0.039 4.379 4.340 0.001 0.000 0.267 108 L C 1.810 178.681 176.870 0.001 0.000 1.188 108 L CA -0.072 54.771 54.840 0.004 0.000 0.821 108 L CB 1.126 43.188 42.059 0.005 0.000 1.102 108 L HN 0.778 nan 8.230 nan 0.000 0.470 109 Q N 1.114 120.914 119.800 -0.000 0.000 2.297 109 Q HA -0.066 4.274 4.340 0.001 0.000 0.208 109 Q C 0.068 176.067 176.000 -0.002 0.000 0.981 109 Q CA 1.040 56.842 55.803 -0.002 0.000 0.876 109 Q CB -0.042 28.695 28.738 -0.003 0.000 0.921 109 Q HN 0.713 nan 8.270 nan 0.000 0.446 110 S N -1.223 114.476 115.700 -0.001 0.000 2.578 110 S HA 0.525 4.996 4.470 0.001 0.000 0.272 110 S C -3.093 171.507 174.600 0.000 0.000 1.145 110 S CA -1.624 56.575 58.200 -0.001 0.000 0.835 110 S CB 0.905 64.105 63.200 -0.002 0.000 1.104 110 S HN -0.064 nan 8.310 nan 0.000 0.458 111 P HA 0.436 nan 4.420 nan 0.000 0.265 111 P C -0.420 176.882 177.300 0.002 0.000 1.193 111 P CA 0.017 63.118 63.100 0.002 0.000 0.765 111 P CB 0.193 31.894 31.700 0.002 0.000 0.823 112 A N 3.113 125.935 122.820 0.003 0.000 2.386 112 A HA 0.203 4.523 4.320 0.001 0.000 0.248 112 A C 0.336 177.922 177.584 0.003 0.000 1.082 112 A CA -0.262 51.777 52.037 0.003 0.000 0.789 112 A CB 0.098 19.101 19.000 0.005 0.000 1.025 112 A HN 0.491 nan 8.150 nan 0.000 0.490 113 K N 2.562 122.963 120.400 0.002 0.000 2.248 113 K HA 0.271 4.592 4.320 0.001 0.000 0.281 113 K C -0.636 175.966 176.600 0.003 0.000 1.054 113 K CA -0.512 55.777 56.287 0.002 0.000 0.903 113 K CB 0.271 32.772 32.500 0.002 0.000 1.077 113 K HN 0.562 nan 8.250 nan 0.000 0.474 114 I N 4.967 125.538 120.570 0.003 0.000 2.517 114 I HA -0.003 4.167 4.170 0.001 0.000 0.285 114 I C 1.056 177.174 176.117 0.002 0.000 1.106 114 I CA 0.476 61.777 61.300 0.002 0.000 1.402 114 I CB 0.085 38.087 38.000 0.003 0.000 1.399 114 I HN 0.764 nan 8.210 nan 0.000 0.535 115 T N 1.465 116.020 114.554 0.001 0.000 2.669 115 T HA 0.364 4.715 4.350 0.001 0.000 0.283 115 T C 0.611 175.311 174.700 0.000 0.000 1.019 115 T CA -0.591 61.510 62.100 0.002 0.000 1.039 115 T CB 1.711 70.581 68.868 0.003 0.000 1.374 115 T HN 0.374 nan 8.240 nan 0.000 0.523 116 D N 0.233 120.633 120.400 0.001 0.000 2.224 116 D HA 0.146 4.786 4.640 0.001 0.000 0.205 116 D C 1.948 178.248 176.300 -0.001 0.000 0.965 116 D CA 1.382 55.381 54.000 -0.001 0.000 0.852 116 D CB -0.326 40.474 40.800 0.000 0.000 0.947 116 D HN 0.685 nan 8.370 nan 0.000 0.494 117 A N -0.128 122.694 122.820 0.003 0.000 2.195 117 A HA 0.222 4.542 4.320 0.001 0.000 0.210 117 A C 0.632 178.220 177.584 0.006 0.000 1.165 117 A CA 0.094 52.135 52.037 0.007 0.000 0.806 117 A CB 0.702 19.712 19.000 0.015 0.000 0.847 117 A HN 0.030 nan 8.150 nan 0.000 0.482 118 V N 0.916 120.831 119.914 0.002 0.000 2.482 118 V HA 0.438 4.558 4.120 0.001 0.000 0.295 118 V C -0.647 175.443 176.094 -0.007 0.000 1.026 118 V CA -0.588 61.712 62.300 -0.000 0.000 0.856 118 V CB 1.407 33.233 31.823 0.005 0.000 1.001 118 V HN 0.426 nan 8.190 nan 0.000 0.424 119 K N 2.866 123.256 120.400 -0.017 0.000 2.536 119 K HA 0.704 5.025 4.320 0.001 0.000 0.269 119 K C -1.354 175.227 176.600 -0.032 0.000 0.965 119 K CA -0.912 55.364 56.287 -0.019 0.000 0.860 119 K CB 2.914 35.403 32.500 -0.019 0.000 1.423 119 K HN 0.304 nan 8.250 nan 0.000 0.438 120 V N 1.928 121.830 119.914 -0.019 0.000 2.732 120 V HA 0.184 4.304 4.120 0.001 0.000 0.297 120 V C -0.473 175.603 176.094 -0.029 0.000 1.060 120 V CA -0.557 61.733 62.300 -0.017 0.000 1.038 120 V CB 1.019 32.852 31.823 0.017 0.000 1.003 120 V HN 0.466 nan 8.190 nan 0.000 0.481 121 L N 4.378 125.563 121.223 -0.063 0.000 2.280 121 L HA 0.525 4.865 4.340 0.001 0.000 0.287 121 L C 0.065 177.029 176.870 0.156 0.000 1.023 121 L CA -0.194 54.602 54.840 -0.072 0.000 0.819 121 L CB 1.054 42.869 42.059 -0.406 0.000 1.212 121 L HN 0.671 nan 8.230 nan 0.000 0.420 122 E N 3.940 124.252 120.200 0.187 0.000 2.415 122 E HA 0.198 4.548 4.350 0.001 0.000 0.262 122 E C -0.526 176.317 176.600 0.404 0.000 1.038 122 E CA 0.300 56.846 56.400 0.243 0.000 0.921 122 E CB 0.457 30.246 29.700 0.148 0.000 0.950 122 E HN 0.541 nan 8.360 nan 0.000 0.438 123 L N 4.540 125.933 121.223 0.284 0.000 2.436 123 L HA 0.267 4.608 4.340 0.001 0.000 0.265 123 L C -1.744 175.162 176.870 0.059 0.000 1.168 123 L CA -2.019 52.895 54.840 0.123 0.000 0.815 123 L CB 0.179 42.259 42.059 0.036 0.000 1.109 123 L HN 0.436 nan 8.230 nan 0.000 0.462 124 P HA 0.050 nan 4.420 nan 0.000 0.265 124 P C -0.660 176.645 177.300 0.007 0.000 1.193 124 P CA -0.130 62.964 63.100 -0.010 0.000 0.765 124 P CB 0.661 32.322 31.700 -0.065 0.000 0.823 128 E N 2.374 122.584 120.200 0.017 0.000 2.438 128 E HA 0.141 4.492 4.350 0.001 0.000 0.261 128 E C -1.924 174.685 176.600 0.015 0.000 1.103 128 E CA -1.034 55.378 56.400 0.020 0.000 0.959 128 E CB 0.355 30.072 29.700 0.027 0.000 0.958 128 E HN 0.429 nan 8.360 nan 0.000 0.447 129 P HA 0.056 nan 4.420 nan 0.000 0.279 129 P C -0.964 176.342 177.300 0.010 0.000 1.252 129 P CA -0.195 62.910 63.100 0.008 0.000 0.811 129 P CB 0.923 32.623 31.700 0.001 0.000 1.035 133 G N 0.967 109.776 108.800 0.015 0.000 2.234 133 G HA2 -0.283 3.677 3.960 0.001 0.000 0.235 133 G HA3 -0.283 3.677 3.960 0.001 0.000 0.235 133 G C 0.258 175.158 174.900 0.000 0.000 0.997 133 G CA 0.252 45.356 45.100 0.007 0.000 0.623 133 G HN 0.918 nan 8.290 nan 0.000 0.514 134 S N 0.456 116.155 115.700 -0.002 0.000 2.584 134 S HA 0.519 4.989 4.470 0.001 0.000 0.270 134 S C 0.265 174.857 174.600 -0.014 0.000 1.346 134 S CA 0.678 58.874 58.200 -0.006 0.000 1.018 134 S CB 1.314 64.511 63.200 -0.005 0.000 0.899 134 S HN 0.704 nan 8.310 nan 0.000 0.542 135 T N 1.644 116.190 114.554 -0.014 0.000 2.771 135 T HA 0.464 4.815 4.350 0.001 0.000 0.291 135 T C -0.134 174.547 174.700 -0.031 0.000 0.954 135 T CA -0.534 61.553 62.100 -0.021 0.000 1.045 135 T CB -0.177 68.681 68.868 -0.017 0.000 0.917 135 T HN 0.735 nan 8.240 nan 0.000 0.484 136 c N 2.787 121.356 118.600 -0.051 0.000 2.529 136 c HA 0.680 5.250 4.570 0.001 0.000 0.329 136 c C 0.383 174.432 174.090 -0.070 0.000 1.194 136 c CA -0.962 55.326 56.329 -0.069 0.000 1.779 136 c CB 1.093 43.526 42.510 -0.127 0.000 2.322 136 c HN 0.956 nan 8.230 nan 0.000 0.500 137 E N 1.024 121.187 120.200 -0.061 0.000 2.187 137 E HA 0.686 5.036 4.350 0.001 0.000 0.268 137 E C -0.929 175.635 176.600 -0.059 0.000 0.896 137 E CA -0.240 56.125 56.400 -0.058 0.000 0.766 137 E CB 1.495 31.165 29.700 -0.051 0.000 1.142 137 E HN 0.878 nan 8.360 nan 0.000 0.408 138 A N 2.682 125.472 122.820 -0.050 0.000 2.384 138 A HA 0.790 5.111 4.320 0.001 0.000 0.312 138 A C -0.875 176.684 177.584 -0.042 0.000 1.113 138 A CA -0.449 51.578 52.037 -0.017 0.000 0.779 138 A CB 1.686 20.716 19.000 0.049 0.000 1.307 138 A HN 0.678 nan 8.150 nan 0.000 0.436 139 S N -0.703 114.962 115.700 -0.058 0.000 2.607 139 S HA 0.971 5.442 4.470 0.001 0.000 0.273 139 S C -0.277 174.230 174.600 -0.155 0.000 1.148 139 S CA -0.190 57.928 58.200 -0.136 0.000 0.833 139 S CB 1.494 64.573 63.200 -0.201 0.000 1.130 139 S HN 2.574 nan 8.310 nan 0.000 0.470 140 G N -0.465 108.177 108.800 -0.262 0.000 2.321 140 G HA2 0.351 4.312 3.960 0.001 0.000 0.298 140 G HA3 0.351 4.312 3.960 0.001 0.000 0.298 140 G C -1.264 173.519 174.900 -0.196 0.000 1.385 140 G CA -0.793 44.171 45.100 -0.227 0.000 0.856 140 G HN 0.657 nan 8.290 nan 0.000 0.584 141 W N 1.127 122.459 121.300 0.053 0.000 3.223 141 W HA 0.378 5.039 4.660 0.001 0.000 0.389 141 W C 1.196 177.812 176.519 0.162 0.000 1.118 141 W CA -0.122 57.272 57.345 0.082 0.000 1.902 141 W CB 0.711 30.206 29.460 0.059 0.000 1.094 141 W HN 0.832 nan 8.180 nan 0.000 0.666 142 G N 0.884 109.862 108.800 0.298 0.000 2.684 142 G HA2 0.043 4.004 3.960 0.001 0.000 0.255 142 G HA3 0.043 4.004 3.960 0.001 0.000 0.255 142 G C 0.209 175.204 174.900 0.158 0.000 1.219 142 G CA -0.285 44.987 45.100 0.285 0.000 0.901 142 G HN -0.035 nan 8.290 nan 0.000 0.548 143 S N -1.177 114.468 115.700 -0.091 0.000 2.558 143 S HA -0.038 4.432 4.470 0.001 0.000 0.293 143 S C 1.568 176.091 174.600 -0.129 0.000 1.292 143 S CA 0.196 58.139 58.200 -0.428 0.000 1.063 143 S CB -0.147 62.757 63.200 -0.492 0.000 0.831 143 S HN 0.611 nan 8.310 nan 0.000 0.499 144 I N 0.563 121.062 120.570 -0.118 0.000 3.956 144 I HA 0.468 4.639 4.170 0.001 0.000 0.333 144 I C 0.223 176.328 176.117 -0.020 0.000 1.302 144 I CA -0.178 61.100 61.300 -0.036 0.000 1.122 144 I CB 0.079 38.069 38.000 -0.016 0.000 1.013 144 I HN 0.332 nan 8.210 nan 0.000 0.405 145 E N 2.242 122.430 120.200 -0.020 0.000 2.183 145 E HA 0.374 4.725 4.350 0.001 0.000 0.271 145 E C -2.051 174.583 176.600 0.057 0.000 0.919 145 E CA -1.786 54.610 56.400 -0.006 0.000 0.781 145 E CB 2.231 31.907 29.700 -0.040 0.000 1.140 145 E HN -0.080 nan 8.360 nan 0.000 0.402 146 P HA -0.083 nan 4.420 nan 0.000 0.204 146 P C -1.789 175.481 177.300 -0.050 0.000 1.012 146 P CA 1.171 64.286 63.100 0.025 0.000 0.835 146 P CB -0.393 31.298 31.700 -0.014 0.000 0.603 147 P HA 0.084 nan 4.420 nan 0.000 0.254 147 P C -0.953 176.052 177.300 -0.492 0.000 1.620 147 P CA 0.054 62.927 63.100 -0.379 0.000 1.050 147 P CB -0.815 30.814 31.700 -0.119 0.000 1.539 148 D N 0.796 120.928 120.400 -0.446 0.000 5.835 148 D HA -0.246 4.395 4.640 0.001 0.000 0.096 148 D C -1.095 174.912 176.300 -0.489 0.000 0.957 148 D CA 0.963 54.763 54.000 -0.333 0.000 0.635 148 D CB -0.525 40.144 40.800 -0.218 0.000 1.290 148 D HN 0.095 nan 8.370 nan 0.000 0.714 149 F N 0.989 120.883 119.950 -0.094 0.000 2.653 149 F HA 0.328 4.854 4.527 -0.001 0.000 0.327 149 F C 0.303 175.908 175.800 -0.325 0.000 1.195 149 F CA -0.965 56.894 58.000 -0.236 0.000 0.993 149 F CB 1.944 40.850 39.000 -0.157 0.000 1.259 149 F HN 0.369 nan 8.300 nan 0.000 0.478 150 E N 3.298 123.347 120.200 -0.252 0.000 2.210 150 E HA 0.600 4.951 4.350 0.001 0.000 0.266 150 E C -1.712 174.635 176.600 -0.422 0.000 0.883 150 E CA -0.598 55.679 56.400 -0.205 0.000 0.761 150 E CB 1.498 31.160 29.700 -0.064 0.000 1.156 150 E HN 0.347 nan 8.360 nan 0.000 0.412 151 F N 4.582 124.582 119.950 0.082 0.000 2.444 151 F HA 0.416 4.943 4.527 0.000 0.000 0.342 151 F C -1.708 174.141 175.800 0.082 0.000 1.121 151 F CA -1.787 56.259 58.000 0.077 0.000 0.997 151 F CB 1.197 40.229 39.000 0.053 0.000 1.130 151 F HN 0.300 nan 8.300 nan 0.000 0.454 152 P HA 0.245 nan 4.420 nan 0.000 0.279 152 P C -0.460 176.980 177.300 0.233 0.000 1.252 152 P CA -0.303 62.920 63.100 0.204 0.000 0.811 152 P CB 1.704 33.508 31.700 0.172 0.000 1.035 153 D N -0.591 119.911 120.400 0.170 0.000 2.085 153 D HA -0.093 4.548 4.640 0.001 0.000 0.199 153 D C 0.775 177.229 176.300 0.257 0.000 0.981 153 D CA 1.423 55.507 54.000 0.139 0.000 0.834 153 D CB -0.077 40.780 40.800 0.094 0.000 0.992 153 D HN 0.549 nan 8.370 nan 0.000 0.457 154 E N 1.272 121.622 120.200 0.251 0.000 2.313 154 E HA 0.084 4.434 4.350 0.001 0.000 0.272 154 E C 0.087 176.830 176.600 0.237 0.000 1.038 154 E CA -0.571 55.994 56.400 0.275 0.000 0.863 154 E CB 1.420 31.201 29.700 0.135 0.000 1.060 154 E HN 0.186 nan 8.360 nan 0.000 0.402 155 I N 2.016 122.620 120.570 0.057 0.000 2.618 155 I HA -0.088 4.083 4.170 0.001 0.000 0.284 155 I C -0.093 175.883 176.117 -0.234 0.000 1.146 155 I CA 0.028 61.055 61.300 -0.455 0.000 1.425 155 I CB 0.391 37.913 38.000 -0.797 0.000 1.383 155 I HN 0.385 nan 8.210 nan 0.000 0.562 156 Q N 6.494 126.157 119.800 -0.229 0.000 2.226 156 Q HA 0.453 4.794 4.340 0.001 0.000 0.256 156 Q C -1.089 174.827 176.000 -0.139 0.000 0.962 156 Q CA -0.446 55.281 55.803 -0.127 0.000 0.887 156 Q CB 2.180 30.880 28.738 -0.064 0.000 1.282 156 Q HN 0.648 nan 8.270 nan 0.000 0.449 157 C N 0.834 120.076 119.300 -0.098 0.000 2.797 157 C HA 0.835 5.295 4.460 0.001 0.000 0.306 157 C C -0.443 174.507 174.990 -0.066 0.000 1.207 157 C CA -0.663 58.302 59.018 -0.089 0.000 1.507 157 C CB 2.093 29.779 27.740 -0.090 0.000 2.028 157 C HN 0.662 nan 8.230 nan 0.000 0.475 158 V N 2.859 122.737 119.914 -0.059 0.000 3.120 158 V HA 0.528 4.648 4.120 0.001 0.000 0.303 158 V C -1.636 174.424 176.094 -0.058 0.000 1.238 158 V CA -0.271 61.994 62.300 -0.058 0.000 1.008 158 V CB 2.378 34.174 31.823 -0.045 0.000 1.064 158 V HN 0.964 nan 8.190 nan 0.000 0.434 159 Q N 3.830 123.588 119.800 -0.069 0.000 2.235 159 Q HA 0.781 5.121 4.340 0.001 0.000 0.256 159 Q C -1.464 174.505 176.000 -0.053 0.000 0.951 159 Q CA -0.568 55.198 55.803 -0.061 0.000 0.890 159 Q CB 2.473 31.175 28.738 -0.061 0.000 1.279 159 Q HN 0.642 nan 8.270 nan 0.000 0.444 160 L N -0.120 121.080 121.223 -0.038 0.000 2.403 160 L HA 0.575 4.915 4.340 0.001 0.000 0.253 160 L C -0.514 176.349 176.870 -0.012 0.000 1.045 160 L CA -0.815 54.022 54.840 -0.005 0.000 0.845 160 L CB 2.503 44.552 42.059 -0.016 0.000 1.447 160 L HN 0.470 nan 8.230 nan 0.000 0.411 161 T N 1.555 116.115 114.554 0.009 0.000 2.824 161 T HA 0.479 4.830 4.350 0.001 0.000 0.280 161 T C -0.832 173.848 174.700 -0.033 0.000 0.995 161 T CA -0.360 61.733 62.100 -0.012 0.000 1.009 161 T CB 1.517 70.382 68.868 -0.006 0.000 0.955 161 T HN 0.267 nan 8.240 nan 0.000 0.452 162 L N 5.175 126.378 121.223 -0.033 0.000 2.325 162 L HA 0.445 4.785 4.340 0.001 0.000 0.284 162 L C -0.777 176.097 176.870 0.007 0.000 1.089 162 L CA 0.124 54.948 54.840 -0.026 0.000 0.836 162 L CB -0.591 41.452 42.059 -0.027 0.000 1.184 162 L HN 0.542 nan 8.230 nan 0.000 0.444 163 L N 3.262 124.503 121.223 0.030 0.000 2.376 163 L HA 0.486 4.826 4.340 0.001 0.000 0.267 163 L C 0.247 177.218 176.870 0.169 0.000 1.035 163 L CA -0.925 53.975 54.840 0.101 0.000 0.800 163 L CB 1.030 43.135 42.059 0.076 0.000 1.290 163 L HN 0.562 nan 8.230 nan 0.000 0.462 164 Q N 0.163 120.135 119.800 0.287 0.000 2.340 164 Q HA 0.074 4.415 4.340 0.001 0.000 0.249 164 Q C 0.567 176.644 176.000 0.128 0.000 0.957 164 Q CA 0.083 55.975 55.803 0.149 0.000 0.882 164 Q CB 0.861 29.638 28.738 0.065 0.000 1.235 164 Q HN 0.509 nan 8.270 nan 0.000 0.439 165 N N 0.488 119.216 118.700 0.047 0.000 2.430 165 N HA -0.164 4.577 4.740 0.001 0.000 0.186 165 N C 1.046 176.559 175.510 0.004 0.000 1.032 165 N CA 1.322 54.393 53.050 0.036 0.000 0.893 165 N CB 0.096 38.592 38.487 0.014 0.000 0.957 165 N HN 0.704 nan 8.380 nan 0.000 0.442 166 T N -1.280 113.222 114.554 -0.087 0.000 2.929 166 T HA -0.098 4.252 4.350 0.001 0.000 0.271 166 T C 1.426 176.005 174.700 -0.202 0.000 1.085 166 T CA 0.811 62.800 62.100 -0.184 0.000 1.125 166 T CB -0.421 68.262 68.868 -0.307 0.000 0.874 166 T HN 0.108 nan 8.240 nan 0.000 0.494 167 F N 0.652 120.583 119.950 -0.032 0.000 2.325 167 F HA 0.172 4.699 4.527 0.000 0.000 0.299 167 F C 2.699 178.454 175.800 -0.075 0.000 1.090 167 F CA -0.481 57.486 58.000 -0.054 0.000 1.392 167 F CB -0.676 38.294 39.000 -0.049 0.000 1.053 167 F HN 0.264 nan 8.300 nan 0.000 0.521 168 c N -0.847 117.828 118.600 0.124 0.000 2.519 168 c HA 0.186 4.756 4.570 0.001 0.000 0.281 168 c C 3.063 177.202 174.090 0.082 0.000 1.331 168 c CA 0.758 57.135 56.329 0.081 0.000 1.725 168 c CB -1.210 41.358 42.510 0.098 0.000 2.079 168 c HN 0.468 nan 8.230 nan 0.000 0.496 169 A N 0.505 123.367 122.820 0.069 0.000 1.902 169 A HA -0.265 4.056 4.320 0.001 0.000 0.217 169 A C 1.755 179.356 177.584 0.028 0.000 1.181 169 A CA 2.449 54.529 52.037 0.071 0.000 0.623 169 A CB -0.746 18.270 19.000 0.027 0.000 0.818 169 A HN 0.637 nan 8.150 nan 0.000 0.443 170 D N -0.809 119.577 120.400 -0.024 0.000 2.183 170 D HA 0.074 4.714 4.640 0.001 0.000 0.203 170 D C 1.967 178.225 176.300 -0.070 0.000 0.969 170 D CA 1.211 55.185 54.000 -0.043 0.000 0.842 170 D CB -0.110 40.654 40.800 -0.060 0.000 0.957 170 D HN 0.350 nan 8.370 nan 0.000 0.484 171 A N -0.501 122.229 122.820 -0.150 0.000 1.929 171 A HA -0.008 4.312 4.320 0.001 0.000 0.216 171 A C 0.576 177.938 177.584 -0.370 0.000 1.176 171 A CA 0.855 52.693 52.037 -0.333 0.000 0.628 171 A CB -0.259 18.419 19.000 -0.536 0.000 0.816 171 A HN 0.328 nan 8.150 nan 0.000 0.444 172 H N -1.576 117.557 119.070 0.105 0.000 2.573 172 H HA 0.318 4.874 4.556 0.001 0.000 0.351 172 H C -1.816 173.599 175.328 0.145 0.000 1.163 172 H CA -1.832 54.325 56.048 0.181 0.000 1.205 172 H CB 1.026 31.017 29.762 0.382 0.000 1.605 172 H HN 0.106 nan 8.280 nan 0.000 0.525 173 P HA -0.044 nan 4.420 nan 0.000 0.227 173 P C -0.193 177.152 177.300 0.075 0.000 1.161 173 P CA 0.575 63.748 63.100 0.122 0.000 0.788 173 P CB 0.669 32.422 31.700 0.088 0.000 0.822 174 D N 1.377 121.824 120.400 0.077 0.000 2.304 174 D HA 0.110 4.751 4.640 0.001 0.000 0.247 174 D C 0.278 176.598 176.300 0.032 0.000 1.089 174 D CA -0.255 53.686 54.000 -0.098 0.000 0.910 174 D CB 1.419 41.957 40.800 -0.437 0.000 1.199 174 D HN 0.051 nan 8.370 nan 0.000 0.426 175 K N 0.584 120.943 120.400 -0.067 0.000 2.484 175 K HA 0.146 4.467 4.320 0.001 0.000 0.280 175 K C -0.473 176.210 176.600 0.140 0.000 1.013 175 K CA -0.026 56.268 56.287 0.012 0.000 1.029 175 K CB 0.669 33.135 32.500 -0.057 0.000 0.902 175 K HN 0.167 nan 8.250 nan 0.000 0.481 176 V N 3.543 123.553 119.914 0.160 0.000 2.357 176 V HA 0.168 4.288 4.120 0.001 0.000 0.284 176 V C 0.454 176.591 176.094 0.072 0.000 1.018 176 V CA -0.705 61.705 62.300 0.184 0.000 0.841 176 V CB 1.160 33.078 31.823 0.159 0.000 0.991 176 V HN 0.981 nan 8.190 nan 0.000 0.437 177 T N 0.647 115.224 114.554 0.038 0.000 2.870 177 T HA 0.380 4.730 4.350 0.001 0.000 0.277 177 T C 1.052 175.707 174.700 -0.075 0.000 1.000 177 T CA -0.384 61.703 62.100 -0.022 0.000 0.982 177 T CB 1.560 70.399 68.868 -0.048 0.000 1.249 177 T HN 0.610 nan 8.240 nan 0.000 0.589 178 E N 0.786 120.926 120.200 -0.100 0.000 2.333 178 E HA -0.106 4.245 4.350 0.001 0.000 0.198 178 E C 1.467 177.783 176.600 -0.474 0.000 1.007 178 E CA 1.283 57.585 56.400 -0.164 0.000 0.845 178 E CB -0.670 29.011 29.700 -0.033 0.000 0.766 178 E HN 0.672 nan 8.360 nan 0.000 0.507 179 S N -0.252 115.102 115.700 -0.576 0.000 2.622 179 S HA 0.358 4.829 4.470 0.001 0.000 0.236 179 S C 0.564 174.976 174.600 -0.313 0.000 0.956 179 S CA -0.475 57.219 58.200 -0.843 0.000 0.971 179 S CB -0.286 62.501 63.200 -0.688 0.000 0.782 179 S HN 0.068 nan 8.310 nan 0.000 0.468 180 M N 1.625 121.110 119.600 -0.192 0.000 2.395 180 M HA 0.510 4.991 4.480 0.001 0.000 0.307 180 M C -1.175 175.103 176.300 -0.037 0.000 1.091 180 M CA -0.443 54.824 55.300 -0.055 0.000 0.919 180 M CB 2.377 34.983 32.600 0.010 0.000 1.662 180 M HN 0.148 nan 8.290 nan 0.000 0.440 181 L N 1.499 122.733 121.223 0.017 0.000 2.334 181 L HA 0.592 4.932 4.340 0.001 0.000 0.275 181 L C -0.842 176.078 176.870 0.082 0.000 1.036 181 L CA -0.731 54.136 54.840 0.045 0.000 0.807 181 L CB 1.962 44.060 42.059 0.064 0.000 1.231 181 L HN 0.741 nan 8.230 nan 0.000 0.438 182 c N 3.214 121.857 118.600 0.072 0.000 2.319 182 c HA 0.880 5.451 4.570 0.001 0.000 0.323 182 c C -0.068 174.078 174.090 0.092 0.000 1.277 182 c CA -0.369 56.013 56.329 0.089 0.000 1.517 182 c CB 0.035 42.592 42.510 0.079 0.000 2.206 182 c HN 0.850 nan 8.230 nan 0.000 0.486 183 A N 5.033 127.943 122.820 0.150 0.000 2.398 183 A HA 0.696 5.016 4.320 0.001 0.000 0.301 183 A C -1.716 175.942 177.584 0.124 0.000 1.041 183 A CA -0.367 51.697 52.037 0.046 0.000 0.711 183 A CB 1.058 19.919 19.000 -0.232 0.000 1.240 183 A HN 1.098 nan 8.150 nan 0.000 0.420 184 Y N 4.216 124.494 120.300 -0.037 0.000 2.555 184 Y HA 0.428 4.978 4.550 0.000 0.000 0.326 184 Y C 0.290 176.148 175.900 -0.070 0.000 0.984 184 Y CA -1.127 56.938 58.100 -0.058 0.000 1.298 184 Y CB 0.739 39.179 38.460 -0.033 0.000 1.094 184 Y HN 0.571 nan 8.280 nan 0.000 0.500 185 L N 7.007 127.946 121.223 -0.474 0.000 2.064 185 L HA -0.152 4.188 4.340 0.001 0.000 0.216 185 L C -0.678 175.950 176.870 -0.404 0.000 1.077 185 L CA 2.042 56.630 54.840 -0.420 0.000 0.766 185 L CB -1.810 39.983 42.059 -0.443 0.000 0.890 185 L HN 0.525 nan 8.230 nan 0.000 0.435 186 P HA 0.016 nan 4.420 nan 0.000 0.218 186 P C 0.056 177.296 177.300 -0.101 0.000 1.149 186 P CA 1.454 64.345 63.100 -0.348 0.000 0.817 186 P CB 0.104 31.565 31.700 -0.399 0.000 0.785 187 G N -0.623 108.181 108.800 0.006 0.000 3.199 187 G HA2 0.023 3.983 3.960 0.001 0.000 0.680 187 G HA3 0.023 3.983 3.960 0.001 0.000 0.680 187 G C -1.165 173.913 174.900 0.296 0.000 1.197 187 G CA -0.742 44.458 45.100 0.166 0.000 1.143 187 G HN 0.136 nan 8.290 nan 0.000 0.492 188 K N 0.354 120.803 120.400 0.083 0.000 5.768 188 K HA 0.063 4.383 4.320 0.001 0.000 0.816 188 K C -0.850 175.802 176.600 0.086 0.000 2.295 188 K CA 0.907 57.203 56.287 0.015 0.000 1.687 188 K CB -0.322 32.102 32.500 -0.126 0.000 2.715 188 K HN 1.066 nan 8.250 nan 0.000 0.182 189 D N 0.035 120.478 120.400 0.072 0.000 2.755 189 D HA 0.295 4.935 4.640 0.001 0.000 0.277 189 D C -1.096 175.258 176.300 0.091 0.000 1.261 189 D CA 0.260 54.322 54.000 0.104 0.000 0.759 189 D CB 1.397 42.266 40.800 0.114 0.000 1.279 189 D HN 0.448 nan 8.370 nan 0.000 0.420 190 T N -1.657 112.965 114.554 0.113 0.000 2.881 190 T HA 0.722 5.073 4.350 0.001 0.000 0.278 190 T C 0.236 174.970 174.700 0.056 0.000 0.982 190 T CA -0.445 61.708 62.100 0.088 0.000 0.989 190 T CB 1.323 70.257 68.868 0.110 0.000 1.058 190 T HN 0.569 nan 8.240 nan 0.000 0.529 191 c N 0.927 119.551 118.600 0.039 0.000 3.276 191 c HA 0.570 5.140 4.570 0.001 0.000 0.370 191 c C -0.867 173.216 174.090 -0.012 0.000 1.624 191 c CA -1.016 55.327 56.329 0.023 0.000 1.179 191 c CB 1.294 43.828 42.510 0.040 0.000 1.909 191 c HN 1.016 nan 8.230 nan 0.000 0.434 192 M N 2.320 121.859 119.600 -0.101 0.000 2.338 192 M HA 0.266 4.747 4.480 0.001 0.000 0.360 192 M C 1.276 177.610 176.300 0.057 0.000 1.547 192 M CA 1.409 56.633 55.300 -0.127 0.000 1.001 192 M CB -1.542 30.799 32.600 -0.433 0.000 2.008 192 M HN 1.276 nan 8.290 nan 0.000 0.464 193 G N 2.801 111.638 108.800 0.062 0.000 2.184 193 G HA2 -0.172 3.788 3.960 0.001 0.000 0.206 193 G HA3 -0.172 3.788 3.960 0.001 0.000 0.206 193 G C 0.459 175.434 174.900 0.125 0.000 0.995 193 G CA 0.000 45.168 45.100 0.113 0.000 0.651 193 G HN 0.610 nan 8.290 nan 0.000 0.511 194 D N 0.794 121.247 120.400 0.089 0.000 2.346 194 D HA 0.183 4.824 4.640 0.001 0.000 0.206 194 D C 1.363 177.706 176.300 0.071 0.000 1.001 194 D CA 0.582 54.633 54.000 0.085 0.000 0.871 194 D CB 0.190 41.030 40.800 0.067 0.000 0.943 194 D HN 0.310 nan 8.370 nan 0.000 0.518 195 S N -0.391 115.337 115.700 0.047 0.000 2.571 195 S HA 0.202 4.672 4.470 0.001 0.000 0.298 195 S C 1.549 176.191 174.600 0.070 0.000 1.280 195 S CA 1.039 59.263 58.200 0.039 0.000 1.052 195 S CB 0.632 63.844 63.200 0.019 0.000 0.799 195 S HN 0.503 nan 8.310 nan 0.000 0.501 196 G N 2.184 111.036 108.800 0.087 0.000 2.212 196 G HA2 -0.210 3.750 3.960 0.001 0.000 0.266 196 G HA3 -0.210 3.750 3.960 0.001 0.000 0.266 196 G C 0.408 175.392 174.900 0.140 0.000 0.978 196 G CA 0.118 45.289 45.100 0.119 0.000 0.632 196 G HN 1.140 nan 8.290 nan 0.000 0.537 197 G N 0.555 109.429 108.800 0.123 0.000 2.537 197 G HA2 0.656 4.617 3.960 0.001 0.000 0.273 197 G HA3 0.656 4.617 3.960 0.001 0.000 0.273 197 G C -1.776 173.211 174.900 0.146 0.000 1.189 197 G CA -0.455 44.701 45.100 0.094 0.000 0.881 197 G HN 0.304 nan 8.290 nan 0.000 0.535 198 P HA 0.217 nan 4.420 nan 0.000 0.274 198 P C -0.961 176.423 177.300 0.141 0.000 1.231 198 P CA -0.411 62.750 63.100 0.101 0.000 0.790 198 P CB 1.783 33.347 31.700 -0.226 0.000 0.951 199 L N 3.684 125.048 121.223 0.235 0.000 2.401 199 L HA 0.442 4.782 4.340 0.001 0.000 0.263 199 L C -0.676 176.281 176.870 0.145 0.000 1.004 199 L CA -0.461 54.416 54.840 0.062 0.000 0.881 199 L CB 0.187 42.184 42.059 -0.102 0.000 1.219 199 L HN 0.208 nan 8.230 nan 0.000 0.441 200 I N 4.247 124.862 120.570 0.076 0.000 2.304 200 I HA 0.312 4.482 4.170 0.001 0.000 0.291 200 I C -0.589 175.546 176.117 0.030 0.000 1.018 200 I CA -0.352 61.005 61.300 0.095 0.000 1.260 200 I CB 0.891 38.919 38.000 0.046 0.000 1.390 200 I HN 0.521 nan 8.210 nan 0.000 0.475 201 c N 5.686 124.308 118.600 0.037 0.000 2.298 201 c HA 0.331 4.901 4.570 0.001 0.000 0.323 201 c C 0.656 174.756 174.090 0.017 0.000 1.284 201 c CA -0.690 55.642 56.329 0.005 0.000 1.577 201 c CB -0.059 42.445 42.510 -0.010 0.000 2.249 201 c HN 0.885 nan 8.230 nan 0.000 0.497 202 N N 2.474 121.178 118.700 0.007 0.000 2.738 202 N HA -0.137 4.604 4.740 0.001 0.000 0.249 202 N C 0.382 175.905 175.510 0.021 0.000 1.047 202 N CA 2.033 55.090 53.050 0.011 0.000 0.707 202 N CB -1.189 37.305 38.487 0.011 0.000 0.937 202 N HN 1.613 nan 8.380 nan 0.000 0.545 209 W N 5.497 126.805 121.300 0.013 0.000 2.446 209 W HA 0.309 4.970 4.660 0.000 0.000 0.316 209 W C -0.191 176.348 176.519 0.032 0.000 1.376 209 W CA 0.324 57.681 57.345 0.020 0.000 1.300 209 W CB 0.782 30.261 29.460 0.032 0.000 1.351 209 W HN 0.714 nan 8.180 nan 0.000 0.530 210 Q N 3.754 123.610 119.800 0.093 0.000 2.422 210 Q HA 0.280 4.621 4.340 0.001 0.000 0.255 210 Q C 0.644 176.579 176.000 -0.108 0.000 0.864 210 Q CA 0.805 56.565 55.803 -0.071 0.000 0.968 210 Q CB 1.169 29.902 28.738 -0.008 0.000 1.130 210 Q HN 0.596 nan 8.270 nan 0.000 0.556 211 G N 0.977 109.796 108.800 0.032 0.000 2.788 211 G HA2 0.664 4.625 3.960 0.001 0.000 0.293 211 G HA3 0.664 4.625 3.960 0.001 0.000 0.293 211 G C -1.385 173.724 174.900 0.349 0.000 1.392 211 G CA -0.680 44.495 45.100 0.124 0.000 0.810 211 G HN 0.113 nan 8.290 nan 0.000 0.508 212 I N -2.434 118.347 120.570 0.351 0.000 2.582 212 I HA 0.601 4.771 4.170 0.001 0.000 0.292 212 I C -0.176 176.130 176.117 0.315 0.000 1.066 212 I CA -0.775 60.751 61.300 0.378 0.000 1.053 212 I CB 2.211 40.407 38.000 0.326 0.000 1.241 212 I HN 0.352 nan 8.210 nan 0.000 0.421 213 T N 3.832 118.555 114.554 0.282 0.000 2.905 213 T HA 0.067 4.417 4.350 0.001 0.000 0.299 213 T C 0.617 175.280 174.700 -0.062 0.000 1.024 213 T CA 0.435 62.549 62.100 0.023 0.000 1.151 213 T CB 0.991 69.900 68.868 0.068 0.000 0.987 213 T HN 0.826 nan 8.240 nan 0.000 0.535 214 S N 2.344 117.910 115.700 -0.223 0.000 3.627 214 S HA 0.445 4.915 4.470 0.001 0.000 0.190 214 S C -1.032 173.582 174.600 0.022 0.000 0.880 214 S CA -0.539 57.632 58.200 -0.050 0.000 0.894 214 S CB 0.440 63.663 63.200 0.038 0.000 1.095 214 S HN 0.845 nan 8.310 nan 0.000 0.655 215 W N 0.561 121.723 121.300 -0.230 0.000 3.047 215 W HA 0.713 5.373 4.660 0.002 0.000 0.341 215 W C -0.279 176.118 176.519 -0.203 0.000 1.225 215 W CA -0.512 56.716 57.345 -0.195 0.000 1.150 215 W CB 0.405 29.767 29.460 -0.163 0.000 1.470 215 W HN 0.613 nan 8.180 nan 0.000 0.578 216 G N -0.186 108.667 108.800 0.088 0.000 2.494 216 G HA2 0.250 4.210 3.960 0.001 0.000 0.308 216 G HA3 0.250 4.210 3.960 0.001 0.000 0.308 216 G C -2.092 172.891 174.900 0.138 0.000 1.263 216 G CA -0.943 44.123 45.100 -0.057 0.000 0.840 216 G HN 0.982 nan 8.290 nan 0.000 0.479 217 H N -0.134 119.005 119.070 0.114 0.000 2.479 217 H HA 0.692 5.249 4.556 0.001 0.000 0.335 217 H C -1.063 174.356 175.328 0.151 0.000 1.142 217 H CA 0.061 56.224 56.048 0.193 0.000 1.234 217 H CB 1.853 31.802 29.762 0.312 0.000 1.503 217 H HN 0.350 nan 8.280 nan 0.000 0.510 218 T N 7.137 121.446 114.554 -0.409 0.000 2.809 218 T HA 0.246 4.596 4.350 0.001 0.000 0.284 218 T C -2.453 171.938 174.700 -0.515 0.000 0.992 218 T CA -1.241 60.697 62.100 -0.269 0.000 0.957 218 T CB 1.568 70.424 68.868 -0.021 0.000 0.942 218 T HN 0.548 nan 8.240 nan 0.000 0.439 219 P HA 0.071 nan 4.420 nan 0.000 0.264 219 P C -0.379 176.922 177.300 0.002 0.000 1.183 219 P CA -0.316 62.728 63.100 -0.094 0.000 0.763 219 P CB 0.309 31.990 31.700 -0.033 0.000 0.807 220 c N 3.104 121.749 118.600 0.075 0.000 2.612 220 c HA 0.355 4.925 4.570 0.001 0.000 0.403 220 c C 0.745 174.907 174.090 0.121 0.000 1.056 220 c CA 0.512 56.910 56.329 0.115 0.000 1.256 220 c CB -2.254 40.327 42.510 0.118 0.000 1.741 220 c HN 0.486 nan 8.230 nan 0.000 0.542 221 S N 0.511 116.320 115.700 0.182 0.000 2.558 221 S HA 0.601 5.071 4.470 0.001 0.000 0.277 221 S C -0.380 174.267 174.600 0.078 0.000 1.143 221 S CA -0.549 57.747 58.200 0.160 0.000 0.865 221 S CB 1.002 64.367 63.200 0.274 0.000 1.102 221 S HN 0.846 nan 8.310 nan 0.000 0.454 222 A N 2.375 125.217 122.820 0.037 0.000 2.462 222 A HA 0.518 4.838 4.320 0.001 0.000 0.243 222 A C 0.764 178.318 177.584 -0.050 0.000 1.076 222 A CA 0.061 52.088 52.037 -0.017 0.000 0.773 222 A CB -0.342 18.645 19.000 -0.022 0.000 1.010 222 A HN 1.019 nan 8.150 nan 0.000 0.493 223 N N 0.250 118.898 118.700 -0.086 0.000 2.735 223 N HA -0.117 4.623 4.740 0.001 0.000 0.248 223 N C -0.838 174.609 175.510 -0.105 0.000 1.083 223 N CA 1.325 54.320 53.050 -0.091 0.000 0.703 223 N CB -0.681 37.764 38.487 -0.070 0.000 1.005 223 N HN 0.663 nan 8.380 nan 0.000 0.550 224 K N -0.528 119.825 120.400 -0.077 0.000 3.157 224 K HA 0.256 4.577 4.320 0.001 0.000 0.173 224 K C -2.398 174.237 176.600 0.057 0.000 1.127 224 K CA -0.873 55.369 56.287 -0.075 0.000 0.849 224 K CB 2.198 34.659 32.500 -0.064 0.000 1.038 224 K HN 0.112 nan 8.250 nan 0.000 0.603 225 P HA 0.164 nan 4.420 nan 0.000 0.274 225 P C -0.122 177.270 177.300 0.152 0.000 1.260 225 P CA -0.196 62.958 63.100 0.091 0.000 0.793 225 P CB 0.880 32.608 31.700 0.046 0.000 1.048 226 S N -0.312 115.449 115.700 0.102 0.000 2.681 226 S HA 0.535 5.006 4.470 0.001 0.000 0.299 226 S C 0.151 174.623 174.600 -0.213 0.000 1.113 226 S CA -0.697 57.448 58.200 -0.091 0.000 1.013 226 S CB 0.623 63.747 63.200 -0.127 0.000 1.076 226 S HN 0.258 nan 8.310 nan 0.000 0.534 227 I N 1.974 122.140 120.570 -0.673 0.000 2.392 227 I HA 0.404 4.574 4.170 0.001 0.000 0.295 227 I C -1.251 174.456 176.117 -0.683 0.000 0.985 227 I CA -0.391 60.502 61.300 -0.678 0.000 1.221 227 I CB 0.807 37.983 38.000 -1.373 0.000 1.366 227 I HN 0.604 nan 8.210 nan 0.000 0.467 228 Y N 2.459 122.660 120.300 -0.165 0.000 2.442 228 Y HA 0.305 4.856 4.550 0.001 0.000 0.344 228 Y C 0.682 176.574 175.900 -0.014 0.000 0.976 228 Y CA -0.896 57.173 58.100 -0.052 0.000 1.040 228 Y CB 1.669 40.121 38.460 -0.014 0.000 1.228 228 Y HN 0.436 nan 8.280 nan 0.000 0.451 229 T N 2.756 117.397 114.554 0.145 0.000 2.928 229 T HA 0.027 4.377 4.350 0.001 0.000 0.305 229 T C 0.052 174.828 174.700 0.127 0.000 1.035 229 T CA -0.291 61.884 62.100 0.125 0.000 1.145 229 T CB 0.200 69.132 68.868 0.107 0.000 0.963 229 T HN 0.402 nan 8.240 nan 0.000 0.545 230 K N 3.976 124.437 120.400 0.101 0.000 2.250 230 K HA 0.216 4.536 4.320 0.001 0.000 0.285 230 K C 1.198 177.897 176.600 0.164 0.000 1.097 230 K CA -0.430 55.889 56.287 0.053 0.000 0.913 230 K CB -0.009 32.430 32.500 -0.103 0.000 1.179 230 K HN 0.542 nan 8.250 nan 0.000 0.462 231 L N 4.154 125.416 121.223 0.065 0.000 1.994 231 L HA -0.224 4.116 4.340 0.001 0.000 0.208 231 L C 2.165 179.095 176.870 0.099 0.000 1.071 231 L CA 1.522 56.385 54.840 0.039 0.000 0.745 231 L CB -0.381 41.470 42.059 -0.346 0.000 0.892 231 L HN 0.796 nan 8.230 nan 0.000 0.431 232 I N -0.796 119.792 120.570 0.031 0.000 2.623 232 I HA -0.369 3.801 4.170 0.001 0.000 0.261 232 I C 2.263 178.433 176.117 0.087 0.000 1.204 232 I CA 1.140 62.467 61.300 0.045 0.000 1.444 232 I CB -0.030 37.988 38.000 0.030 0.000 1.094 232 I HN 0.093 nan 8.210 nan 0.000 0.451 233 F N 0.104 119.964 119.950 -0.151 0.000 2.325 233 F HA -0.136 4.391 4.527 0.001 0.000 0.299 233 F C 1.126 176.626 175.800 -0.500 0.000 1.090 233 F CA 1.310 59.083 58.000 -0.379 0.000 1.392 233 F CB -0.044 38.579 39.000 -0.627 0.000 1.053 233 F HN 0.116 nan 8.300 nan 0.000 0.521 234 Y N -1.225 119.212 120.300 0.228 0.000 2.636 234 Y HA 0.229 4.780 4.550 0.001 0.000 0.260 234 Y C 1.594 177.615 175.900 0.203 0.000 1.177 234 Y CA -0.350 57.882 58.100 0.220 0.000 1.209 234 Y CB -0.608 38.016 38.460 0.274 0.000 1.166 234 Y HN -0.105 nan 8.280 nan 0.000 0.531 235 L N -0.230 121.111 121.223 0.196 0.000 2.043 235 L HA -0.270 4.071 4.340 0.001 0.000 0.212 235 L C 1.654 178.598 176.870 0.124 0.000 1.075 235 L CA 1.541 56.457 54.840 0.128 0.000 0.752 235 L CB -0.232 41.860 42.059 0.055 0.000 0.891 235 L HN 0.299 nan 8.230 nan 0.000 0.432 236 D N -0.908 119.567 120.400 0.125 0.000 2.103 236 D HA -0.206 4.434 4.640 0.001 0.000 0.199 236 D C 1.806 178.198 176.300 0.153 0.000 0.978 236 D CA 1.107 55.170 54.000 0.105 0.000 0.829 236 D CB -0.199 40.645 40.800 0.073 0.000 0.981 236 D HN 0.449 nan 8.370 nan 0.000 0.464 237 W N 1.994 123.337 121.300 0.072 0.000 2.374 237 W HA -0.089 4.572 4.660 0.000 0.000 0.288 237 W C 1.973 178.535 176.519 0.072 0.000 1.218 237 W CA 0.980 58.374 57.345 0.081 0.000 1.245 237 W CB -0.314 29.229 29.460 0.138 0.000 1.126 237 W HN -0.137 nan 8.180 nan 0.000 0.545 238 I N 0.392 120.995 120.570 0.055 0.000 2.133 238 I HA -0.290 3.880 4.170 0.001 0.000 0.238 238 I C 2.116 178.120 176.117 -0.188 0.000 1.074 238 I CA 1.802 62.999 61.300 -0.171 0.000 1.342 238 I CB -0.743 37.294 38.000 0.062 0.000 1.053 238 I HN -0.175 nan 8.210 nan 0.000 0.404 239 D N 0.943 121.303 120.400 -0.067 0.000 2.149 239 D HA -0.192 4.449 4.640 0.001 0.000 0.198 239 D C 1.761 177.998 176.300 -0.105 0.000 0.990 239 D CA 1.227 55.189 54.000 -0.063 0.000 0.839 239 D CB -0.387 40.404 40.800 -0.016 0.000 0.948 239 D HN 0.250 nan 8.370 nan 0.000 0.460 240 D N -0.259 120.067 120.400 -0.124 0.000 2.087 240 D HA -0.115 4.526 4.640 0.001 0.000 0.192 240 D C 2.046 178.224 176.300 -0.204 0.000 0.993 240 D CA 1.526 55.447 54.000 -0.132 0.000 0.828 240 D CB -0.588 40.150 40.800 -0.104 0.000 0.968 240 D HN 0.147 nan 8.370 nan 0.000 0.448 241 T N 1.019 115.338 114.554 -0.392 0.000 2.684 241 T HA -0.123 4.228 4.350 0.001 0.000 0.267 241 T C 2.233 176.789 174.700 -0.241 0.000 1.036 241 T CA 0.782 62.642 62.100 -0.400 0.000 1.148 241 T CB -0.283 68.141 68.868 -0.741 0.000 0.863 241 T HN 0.165 nan 8.240 nan 0.000 0.436 242 I N 0.944 121.385 120.570 -0.215 0.000 2.226 242 I HA -0.177 3.994 4.170 0.001 0.000 0.245 242 I C 2.732 178.798 176.117 -0.085 0.000 1.100 242 I CA 1.134 62.360 61.300 -0.123 0.000 1.374 242 I CB -0.647 37.299 38.000 -0.090 0.000 1.057 242 I HN 0.260 nan 8.210 nan 0.000 0.413 243 T N 0.145 114.648 114.554 -0.084 0.000 2.674 243 T HA -0.146 4.204 4.350 0.001 0.000 0.265 243 T C 1.805 176.475 174.700 -0.050 0.000 1.039 243 T CA 1.149 63.216 62.100 -0.055 0.000 1.150 243 T CB -0.185 68.655 68.868 -0.048 0.000 0.864 243 T HN 0.270 nan 8.240 nan 0.000 0.427 244 E N 1.596 121.759 120.200 -0.062 0.000 2.204 244 E HA -0.041 4.310 4.350 0.001 0.000 0.195 244 E C 0.242 176.817 176.600 -0.041 0.000 0.990 244 E CA 0.877 57.249 56.400 -0.047 0.000 0.821 244 E CB -0.270 29.401 29.700 -0.049 0.000 0.750 244 E HN 0.510 nan 8.360 nan 0.000 0.477 245 N N 0.995 119.664 118.700 -0.051 0.000 2.844 245 N HA 0.212 4.952 4.740 0.001 0.000 0.268 245 N C -2.567 172.922 175.510 -0.035 0.000 1.574 245 N CA -0.907 52.120 53.050 -0.039 0.000 0.838 245 N CB 1.345 39.808 38.487 -0.041 0.000 1.177 245 N HN -0.066 nan 8.380 nan 0.000 0.495 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 246 P CB 0.000 31.690 31.700 -0.016 0.000 0.726