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 2geq_1_A DATA FIRST_RESID 97 DATA SEQUENCE QKTYQGNYGF HLGFLQSXXX XXVMCTYSPP LNKLFCQLAK TCPVQLWVSA DATA SEQUENCE TPPAGSRVRA MAIYKKSQHM TEVVRRCPHH ERCSDGDGLA PPQHLIRVEG DATA SEQUENCE NLYPEYLEDR QTFRHSVVVP YEPPEAGSEY TTIHYKYMCN SSCMGGMNRR DATA SEQUENCE PILTIITLED SSGNLLGRDS FEVRVCACPG RDRRTEEENF RKK 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 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q C 0.000 176.036 176.000 0.060 0.000 1.003 97 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 97 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 98 K N 1.017 121.455 120.400 0.062 0.000 2.185 98 K HA 0.478 4.792 4.320 -0.011 0.000 0.269 98 K C -0.585 176.086 176.600 0.117 0.000 0.987 98 K CA -0.128 56.206 56.287 0.079 0.000 0.865 98 K CB 1.217 33.753 32.500 0.060 0.000 1.090 98 K HN 0.702 nan 8.250 nan 0.000 0.450 99 T N 0.721 115.360 114.554 0.142 0.000 2.828 99 T HA 0.143 4.487 4.350 -0.011 0.000 0.290 99 T C -0.685 174.179 174.700 0.272 0.000 1.019 99 T CA -0.254 61.964 62.100 0.196 0.000 1.031 99 T CB 0.594 69.564 68.868 0.170 0.000 1.001 99 T HN 0.551 nan 8.240 nan 0.000 0.531 100 Y N 0.772 121.154 120.300 0.138 0.000 2.379 100 Y HA 0.299 4.842 4.550 -0.011 0.000 0.342 100 Y C 1.023 177.030 175.900 0.179 0.000 1.126 100 Y CA -1.089 57.084 58.100 0.123 0.000 1.310 100 Y CB 0.656 39.174 38.460 0.097 0.000 1.115 100 Y HN 0.844 nan 8.280 nan 0.000 0.505 101 Q N 3.447 123.220 119.800 -0.046 0.000 2.226 101 Q HA 0.084 4.418 4.340 -0.011 0.000 0.204 101 Q C 1.351 177.177 176.000 -0.290 0.000 0.975 101 Q CA 1.193 56.974 55.803 -0.037 0.000 0.866 101 Q CB 0.076 28.821 28.738 0.012 0.000 0.915 101 Q HN 1.012 nan 8.270 nan 0.000 0.440 102 G N 1.339 109.613 108.800 -0.877 0.000 2.641 102 G HA2 -0.317 3.636 3.960 -0.011 0.000 0.254 102 G HA3 -0.317 3.636 3.960 -0.011 0.000 0.254 102 G C 0.143 174.811 174.900 -0.386 0.000 1.315 102 G CA 0.066 44.586 45.100 -0.967 0.000 0.907 102 G HN 0.338 nan 8.290 nan 0.000 0.572 103 N N -0.455 118.036 118.700 -0.348 0.000 2.515 103 N HA 0.031 4.765 4.740 -0.011 0.000 0.185 103 N C 1.144 176.278 175.510 -0.627 0.000 1.109 103 N CA 1.316 54.088 53.050 -0.464 0.000 0.903 103 N CB 0.007 38.153 38.487 -0.568 0.000 0.969 103 N HN 0.557 nan 8.380 nan 0.000 0.450 104 Y N -0.461 119.807 120.300 -0.054 0.000 2.584 104 Y HA 0.342 4.886 4.550 -0.010 0.000 0.254 104 Y C 1.352 177.284 175.900 0.053 0.000 1.177 104 Y CA -0.603 57.491 58.100 -0.010 0.000 1.216 104 Y CB 0.128 38.560 38.460 -0.047 0.000 1.172 104 Y HN -0.055 nan 8.280 nan 0.000 0.529 105 G N 1.359 110.226 108.800 0.112 0.000 2.366 105 G HA2 -0.364 3.589 3.960 -0.011 0.000 0.299 105 G HA3 -0.364 3.589 3.960 -0.011 0.000 0.299 105 G C -0.149 174.920 174.900 0.282 0.000 1.020 105 G CA -0.047 45.149 45.100 0.160 0.000 1.026 105 G HN 0.379 nan 8.290 nan 0.000 0.512 106 F N 3.666 123.682 119.950 0.109 0.000 2.467 106 F HA 0.590 5.111 4.527 -0.011 0.000 0.362 106 F C 0.854 176.770 175.800 0.192 0.000 1.090 106 F CA -0.087 57.977 58.000 0.108 0.000 1.202 106 F CB 0.517 39.547 39.000 0.051 0.000 1.113 106 F HN 0.549 nan 8.300 nan 0.000 0.541 107 H N 5.389 124.099 119.070 -0.601 0.000 3.042 107 H HA 0.431 4.981 4.556 -0.011 0.000 0.346 107 H C -1.761 173.288 175.328 -0.465 0.000 1.294 107 H CA -1.223 54.544 56.048 -0.467 0.000 1.141 107 H CB 0.693 30.342 29.762 -0.188 0.000 1.872 107 H HN 0.629 nan 8.280 nan 0.000 0.541 108 L N 0.669 121.767 121.223 -0.208 0.000 2.416 108 L HA 0.711 5.044 4.340 -0.011 0.000 0.262 108 L C 0.797 177.561 176.870 -0.176 0.000 1.093 108 L CA -0.524 54.174 54.840 -0.237 0.000 0.801 108 L CB 1.555 43.494 42.059 -0.200 0.000 1.191 108 L HN 0.884 nan 8.230 nan 0.000 0.459 109 G N 0.253 108.825 108.800 -0.380 0.000 2.706 109 G HA2 0.699 4.653 3.960 -0.011 0.000 0.297 109 G HA3 0.699 4.653 3.960 -0.011 0.000 0.297 109 G C -1.773 172.741 174.900 -0.643 0.000 1.403 109 G CA -0.301 44.635 45.100 -0.275 0.000 0.954 109 G HN 0.211 nan 8.290 nan 0.000 0.500 110 F N 0.118 119.838 119.950 -0.383 0.000 2.551 110 F HA 0.519 5.039 4.527 -0.012 0.000 0.316 110 F C 0.415 176.099 175.800 -0.194 0.000 1.089 110 F CA -0.927 56.830 58.000 -0.404 0.000 0.915 110 F CB 2.124 40.639 39.000 -0.809 0.000 1.186 110 F HN 0.183 nan 8.300 nan 0.000 0.456 111 L N 2.472 123.710 121.223 0.025 0.000 2.453 111 L HA 0.160 4.494 4.340 -0.011 0.000 0.272 111 L C 0.416 177.351 176.870 0.109 0.000 1.182 111 L CA -0.045 54.824 54.840 0.048 0.000 0.858 111 L CB 0.768 42.852 42.059 0.043 0.000 1.120 111 L HN 0.649 nan 8.230 nan 0.000 0.474 112 Q N 2.275 122.132 119.800 0.096 0.000 2.354 112 Q HA 0.390 4.723 4.340 -0.011 0.000 0.244 112 Q C -0.453 175.597 176.000 0.082 0.000 0.969 112 Q CA 0.105 55.968 55.803 0.100 0.000 0.885 112 Q CB 1.282 30.067 28.738 0.077 0.000 1.241 112 Q HN 0.693 nan 8.270 nan 0.000 0.461 120 M N 0.212 119.857 119.600 0.075 0.000 2.279 120 M HA 0.601 5.075 4.480 -0.011 0.000 0.299 120 M C 0.084 176.455 176.300 0.118 0.000 0.970 120 M CA 0.517 55.871 55.300 0.090 0.000 1.065 120 M CB 1.515 34.164 32.600 0.082 0.000 1.669 120 M HN 0.707 nan 8.290 nan 0.000 0.582 121 C N 0.189 119.564 119.300 0.125 0.000 3.046 121 C HA 0.698 5.151 4.460 -0.011 0.000 0.388 121 C C -1.045 174.039 174.990 0.157 0.000 1.041 121 C CA -0.205 58.909 59.018 0.160 0.000 1.241 121 C CB 1.400 29.244 27.740 0.173 0.000 1.638 121 C HN 0.374 nan 8.230 nan 0.000 0.539 122 T N 4.198 118.867 114.554 0.192 0.000 3.193 122 T HA 0.526 4.870 4.350 -0.011 0.000 0.332 122 T C -2.016 172.832 174.700 0.246 0.000 1.208 122 T CA -0.193 62.012 62.100 0.174 0.000 1.080 122 T CB 1.137 70.056 68.868 0.086 0.000 1.180 122 T HN 0.865 nan 8.240 nan 0.000 0.469 123 Y N 3.651 123.974 120.300 0.039 0.000 2.341 123 Y HA 0.660 5.203 4.550 -0.011 0.000 0.337 123 Y C -0.007 175.856 175.900 -0.061 0.000 1.014 123 Y CA -0.636 57.421 58.100 -0.072 0.000 1.111 123 Y CB 1.650 39.948 38.460 -0.269 0.000 1.194 123 Y HN 0.555 nan 8.280 nan 0.000 0.462 124 S N 8.462 123.786 115.700 -0.627 0.000 2.423 124 S HA 0.373 4.836 4.470 -0.011 0.000 0.317 124 S C -2.109 171.952 174.600 -0.899 0.000 1.065 124 S CA -1.675 56.196 58.200 -0.549 0.000 1.111 124 S CB 0.921 63.992 63.200 -0.216 0.000 0.968 124 S HN 0.655 nan 8.310 nan 0.000 0.474 125 P HA -0.069 nan 4.420 nan 0.000 0.213 125 P C -1.348 175.770 177.300 -0.304 0.000 1.170 125 P CA 1.263 64.129 63.100 -0.389 0.000 0.898 125 P CB -0.760 30.871 31.700 -0.114 0.000 0.787 126 P HA -0.122 nan 4.420 nan 0.000 0.220 126 P C 1.024 178.061 177.300 -0.438 0.000 1.144 126 P CA 1.411 64.307 63.100 -0.340 0.000 0.800 126 P CB -0.220 31.247 31.700 -0.390 0.000 0.772 127 L N -1.486 119.494 121.223 -0.405 0.000 2.515 127 L HA 0.206 4.540 4.340 -0.011 0.000 0.223 127 L C 0.645 177.393 176.870 -0.203 0.000 1.079 127 L CA 0.321 54.980 54.840 -0.302 0.000 0.857 127 L CB -1.560 40.377 42.059 -0.204 0.000 1.050 127 L HN -0.002 nan 8.230 nan 0.000 0.476 128 N N 0.920 119.430 118.700 -0.317 0.000 2.714 128 N HA -0.279 4.454 4.740 -0.011 0.000 0.253 128 N C -0.106 175.326 175.510 -0.130 0.000 1.024 128 N CA 0.701 53.622 53.050 -0.214 0.000 0.726 128 N CB -0.753 37.757 38.487 0.039 0.000 0.908 128 N HN 0.448 nan 8.380 nan 0.000 0.542 129 K N 0.773 120.969 120.400 -0.339 0.000 2.427 129 K HA 0.485 4.798 4.320 -0.011 0.000 0.252 129 K C -1.193 175.277 176.600 -0.217 0.000 0.931 129 K CA -0.930 55.237 56.287 -0.201 0.000 0.793 129 K CB 0.952 33.298 32.500 -0.255 0.000 1.211 129 K HN 0.180 nan 8.250 nan 0.000 0.426 130 L N 5.360 126.532 121.223 -0.086 0.000 2.289 130 L HA 0.492 4.825 4.340 -0.011 0.000 0.285 130 L C -1.515 175.229 176.870 -0.210 0.000 1.049 130 L CA -0.569 54.286 54.840 0.025 0.000 0.804 130 L CB 0.403 42.578 42.059 0.193 0.000 1.195 130 L HN 0.669 nan 8.230 nan 0.000 0.428 131 F N 4.208 124.168 119.950 0.016 0.000 2.449 131 F HA 0.496 5.017 4.527 -0.010 0.000 0.342 131 F C 0.341 176.159 175.800 0.029 0.000 1.127 131 F CA -0.531 57.469 58.000 -0.001 0.000 0.975 131 F CB 1.441 40.431 39.000 -0.016 0.000 1.146 131 F HN 0.545 nan 8.300 nan 0.000 0.444 132 C N 0.784 120.169 119.300 0.143 0.000 3.288 132 C HA 0.675 5.129 4.460 -0.011 0.000 0.318 132 C C -0.934 174.121 174.990 0.109 0.000 1.356 132 C CA -1.158 57.942 59.018 0.137 0.000 1.359 132 C CB 1.319 29.152 27.740 0.155 0.000 1.688 132 C HN 0.824 nan 8.230 nan 0.000 0.467 133 Q N 0.649 120.520 119.800 0.117 0.000 2.260 133 Q HA 0.501 4.835 4.340 -0.011 0.000 0.238 133 Q C -0.305 175.758 176.000 0.104 0.000 0.948 133 Q CA -0.559 55.303 55.803 0.099 0.000 0.895 133 Q CB 1.465 30.256 28.738 0.089 0.000 1.218 133 Q HN 0.741 nan 8.270 nan 0.000 0.470 134 L N 1.468 122.739 121.223 0.079 0.000 2.540 134 L HA -0.003 4.331 4.340 -0.011 0.000 0.276 134 L C 0.414 177.320 176.870 0.061 0.000 1.212 134 L CA 0.911 55.785 54.840 0.056 0.000 0.893 134 L CB 0.108 42.165 42.059 -0.004 0.000 1.138 134 L HN 1.007 nan 8.230 nan 0.000 0.491 135 A N 2.644 125.510 122.820 0.075 0.000 2.945 135 A HA -0.194 4.120 4.320 -0.011 0.000 0.263 135 A C 0.303 177.941 177.584 0.091 0.000 1.293 135 A CA 1.178 53.257 52.037 0.069 0.000 0.944 135 A CB -1.775 17.241 19.000 0.026 0.000 1.093 135 A HN 0.601 nan 8.150 nan 0.000 0.786 136 K N 0.981 121.455 120.400 0.124 0.000 2.172 136 K HA 0.486 4.799 4.320 -0.011 0.000 0.276 136 K C 0.191 176.889 176.600 0.163 0.000 1.013 136 K CA -0.137 56.224 56.287 0.123 0.000 0.913 136 K CB 0.731 33.303 32.500 0.120 0.000 1.055 136 K HN 0.300 nan 8.250 nan 0.000 0.461 137 T N 2.162 116.797 114.554 0.135 0.000 2.888 137 T HA 0.112 4.455 4.350 -0.011 0.000 0.301 137 T C -0.120 174.712 174.700 0.220 0.000 1.001 137 T CA 0.051 62.252 62.100 0.167 0.000 1.147 137 T CB -0.103 68.826 68.868 0.100 0.000 0.931 137 T HN 0.469 nan 8.240 nan 0.000 0.541 138 C N 7.643 127.108 119.300 0.276 0.000 2.322 138 C HA 0.478 4.932 4.460 -0.011 0.000 0.324 138 C C -2.160 172.952 174.990 0.204 0.000 1.249 138 C CA -1.800 57.382 59.018 0.274 0.000 1.453 138 C CB 0.928 28.888 27.740 0.368 0.000 2.145 138 C HN 0.632 nan 8.230 nan 0.000 0.466 139 P HA 0.340 nan 4.420 nan 0.000 0.286 139 P C -0.925 176.253 177.300 -0.203 0.000 1.269 139 P CA 0.158 63.164 63.100 -0.155 0.000 0.787 139 P CB 1.333 32.974 31.700 -0.098 0.000 0.920 140 V N 4.755 124.494 119.914 -0.291 0.000 2.487 140 V HA 0.251 4.365 4.120 -0.011 0.000 0.298 140 V C 0.380 176.233 176.094 -0.403 0.000 1.028 140 V CA -0.612 61.432 62.300 -0.428 0.000 0.860 140 V CB 1.608 33.323 31.823 -0.180 0.000 0.991 140 V HN 0.481 nan 8.190 nan 0.000 0.427 141 Q N 4.631 124.120 119.800 -0.518 0.000 2.261 141 Q HA 0.622 4.955 4.340 -0.011 0.000 0.252 141 Q C -1.105 174.753 176.000 -0.237 0.000 0.915 141 Q CA -0.337 55.228 55.803 -0.397 0.000 0.915 141 Q CB 1.845 30.237 28.738 -0.578 0.000 1.204 141 Q HN 0.578 nan 8.270 nan 0.000 0.421 142 L N 2.806 123.930 121.223 -0.166 0.000 2.287 142 L HA 0.468 4.802 4.340 -0.011 0.000 0.287 142 L C -1.096 175.698 176.870 -0.126 0.000 1.022 142 L CA -0.645 54.158 54.840 -0.061 0.000 0.814 142 L CB 0.558 42.736 42.059 0.198 0.000 1.217 142 L HN 0.562 nan 8.230 nan 0.000 0.420 143 W N 3.716 124.803 121.300 -0.354 0.000 2.573 143 W HA 0.665 5.318 4.660 -0.011 0.000 0.326 143 W C -0.427 175.964 176.519 -0.212 0.000 1.049 143 W CA -0.709 56.446 57.345 -0.317 0.000 1.220 143 W CB 1.900 30.944 29.460 -0.694 0.000 1.373 143 W HN 0.166 nan 8.180 nan 0.000 0.507 144 V N -0.178 119.857 119.914 0.200 0.000 3.007 144 V HA 0.625 4.739 4.120 -0.011 0.000 0.311 144 V C 0.365 176.591 176.094 0.221 0.000 1.120 144 V CA -0.706 61.726 62.300 0.220 0.000 0.980 144 V CB 1.539 33.474 31.823 0.187 0.000 1.033 144 V HN 0.624 nan 8.190 nan 0.000 0.429 145 S N 0.645 116.472 115.700 0.211 0.000 2.492 145 S HA 0.641 5.104 4.470 -0.011 0.000 0.218 145 S C 0.672 175.362 174.600 0.149 0.000 1.016 145 S CA 0.417 58.721 58.200 0.172 0.000 0.916 145 S CB 0.270 63.552 63.200 0.136 0.000 0.791 145 S HN 2.035 nan 8.310 nan 0.000 0.513 146 A N 1.015 123.949 122.820 0.190 0.000 2.486 146 A HA 0.658 4.971 4.320 -0.011 0.000 0.300 146 A C -0.335 177.394 177.584 0.242 0.000 1.048 146 A CA -0.650 51.512 52.037 0.209 0.000 0.696 146 A CB 0.987 20.112 19.000 0.207 0.000 1.278 146 A HN 0.125 nan 8.150 nan 0.000 0.405 147 T N 4.640 119.280 114.554 0.144 0.000 2.793 147 T HA 0.338 4.681 4.350 -0.011 0.000 0.289 147 T C -2.218 172.401 174.700 -0.135 0.000 0.956 147 T CA 0.278 62.403 62.100 0.042 0.000 1.177 147 T CB -0.169 68.736 68.868 0.061 0.000 0.897 147 T HN 0.438 nan 8.240 nan 0.000 0.533 148 P HA 0.178 nan 4.420 nan 0.000 0.269 148 P C -2.123 174.918 177.300 -0.433 0.000 1.215 148 P CA -1.270 61.273 63.100 -0.929 0.000 0.780 148 P CB -0.237 30.856 31.700 -1.012 0.000 0.898 149 P HA 0.026 nan 4.420 nan 0.000 0.269 149 P C -0.571 176.667 177.300 -0.104 0.000 1.217 149 P CA -0.056 62.959 63.100 -0.142 0.000 0.783 149 P CB 0.310 31.958 31.700 -0.086 0.000 0.898 150 A N 1.025 123.815 122.820 -0.050 0.000 2.483 150 A HA 0.411 4.725 4.320 -0.011 0.000 0.238 150 A C 1.464 179.024 177.584 -0.039 0.000 1.070 150 A CA 0.662 52.681 52.037 -0.031 0.000 0.770 150 A CB -1.361 17.624 19.000 -0.025 0.000 1.008 150 A HN 0.949 nan 8.150 nan 0.000 0.497 151 G N 1.208 109.989 108.800 -0.031 0.000 2.143 151 G HA2 -0.197 3.756 3.960 -0.011 0.000 0.249 151 G HA3 -0.197 3.756 3.960 -0.011 0.000 0.249 151 G C 0.480 175.357 174.900 -0.038 0.000 0.981 151 G CA 0.402 45.479 45.100 -0.039 0.000 0.665 151 G HN 1.120 nan 8.290 nan 0.000 0.528 152 S N -0.233 115.447 115.700 -0.034 0.000 2.585 152 S HA 0.647 5.110 4.470 -0.011 0.000 0.273 152 S C 0.736 175.338 174.600 0.004 0.000 1.339 152 S CA 0.036 58.198 58.200 -0.064 0.000 1.028 152 S CB 0.944 64.038 63.200 -0.177 0.000 0.906 152 S HN 0.586 nan 8.310 nan 0.000 0.528 153 R N 0.454 120.938 120.500 -0.027 0.000 2.854 153 R HA 0.697 5.031 4.340 -0.011 0.000 0.271 153 R C -1.543 174.758 176.300 0.001 0.000 0.994 153 R CA -0.744 55.359 56.100 0.005 0.000 0.945 153 R CB 1.583 31.874 30.300 -0.015 0.000 1.194 153 R HN 0.357 nan 8.270 nan 0.000 0.476 154 V N 2.088 122.032 119.914 0.050 0.000 2.409 154 V HA 0.469 4.583 4.120 -0.011 0.000 0.291 154 V C -0.351 175.792 176.094 0.082 0.000 1.020 154 V CA -0.688 61.658 62.300 0.076 0.000 0.848 154 V CB 1.486 33.413 31.823 0.173 0.000 0.990 154 V HN 0.585 nan 8.190 nan 0.000 0.430 155 R N 3.542 124.079 120.500 0.062 0.000 2.637 155 R HA 0.852 5.186 4.340 -0.011 0.000 0.291 155 R C -0.786 175.550 176.300 0.061 0.000 0.963 155 R CA -0.416 55.715 56.100 0.052 0.000 0.901 155 R CB 1.927 32.236 30.300 0.014 0.000 1.160 155 R HN 0.772 nan 8.270 nan 0.000 0.457 156 A N 5.151 127.984 122.820 0.023 0.000 2.343 156 A HA 0.646 4.960 4.320 -0.011 0.000 0.316 156 A C -0.983 176.546 177.584 -0.093 0.000 1.104 156 A CA -0.792 51.186 52.037 -0.098 0.000 0.768 156 A CB 1.506 20.302 19.000 -0.340 0.000 1.213 156 A HN 0.836 nan 8.150 nan 0.000 0.456 157 M N 2.494 122.027 119.600 -0.111 0.000 2.470 157 M HA 0.717 5.190 4.480 -0.011 0.000 0.285 157 M C -1.490 174.738 176.300 -0.121 0.000 1.213 157 M CA -0.528 54.718 55.300 -0.090 0.000 0.901 157 M CB 2.068 34.633 32.600 -0.058 0.000 1.718 157 M HN 1.012 nan 8.290 nan 0.000 0.469 158 A N 4.339 127.087 122.820 -0.120 0.000 2.337 158 A HA 0.902 5.215 4.320 -0.011 0.000 0.329 158 A C -1.022 176.441 177.584 -0.201 0.000 1.146 158 A CA -0.767 51.180 52.037 -0.151 0.000 0.800 158 A CB 0.819 19.749 19.000 -0.118 0.000 1.220 158 A HN 0.979 nan 8.150 nan 0.000 0.472 159 I N -1.853 118.588 120.570 -0.215 0.000 2.802 159 I HA 0.565 4.728 4.170 -0.011 0.000 0.298 159 I C -1.346 174.649 176.117 -0.203 0.000 1.176 159 I CA -1.020 60.155 61.300 -0.208 0.000 1.025 159 I CB 1.658 39.606 38.000 -0.087 0.000 1.243 159 I HN 0.612 nan 8.210 nan 0.000 0.424 160 Y N 3.388 123.690 120.300 0.003 0.000 2.511 160 Y HA 0.124 4.667 4.550 -0.012 0.000 0.332 160 Y C 1.576 177.494 175.900 0.029 0.000 1.177 160 Y CA 0.115 58.229 58.100 0.023 0.000 1.422 160 Y CB 1.116 39.617 38.460 0.069 0.000 1.271 160 Y HN 0.692 nan 8.280 nan 0.000 0.550 161 K N 2.863 123.377 120.400 0.189 0.000 1.984 161 K HA -0.109 4.204 4.320 -0.011 0.000 0.209 161 K C 0.897 177.563 176.600 0.110 0.000 1.046 161 K CA 1.220 57.571 56.287 0.108 0.000 0.934 161 K CB -0.239 32.306 32.500 0.076 0.000 0.717 161 K HN 0.605 nan 8.250 nan 0.000 0.438 162 K N 1.390 121.873 120.400 0.138 0.000 2.472 162 K HA -0.004 4.309 4.320 -0.011 0.000 0.280 162 K C 0.897 177.517 176.600 0.034 0.000 1.028 162 K CA 0.634 56.965 56.287 0.075 0.000 1.045 162 K CB -0.115 32.434 32.500 0.082 0.000 0.902 162 K HN 0.487 nan 8.250 nan 0.000 0.478 163 S N 1.486 117.182 115.700 -0.007 0.000 2.380 163 S HA -0.393 4.071 4.470 -0.011 0.000 0.229 163 S C 1.925 176.490 174.600 -0.059 0.000 1.043 163 S CA 2.027 60.216 58.200 -0.018 0.000 1.038 163 S CB -0.525 62.659 63.200 -0.025 0.000 0.872 163 S HN 0.881 nan 8.310 nan 0.000 0.456 164 Q N 0.292 119.990 119.800 -0.169 0.000 2.437 164 Q HA 0.009 4.342 4.340 -0.011 0.000 0.210 164 Q C 1.259 177.091 176.000 -0.279 0.000 0.972 164 Q CA 1.629 57.277 55.803 -0.258 0.000 0.903 164 Q CB -0.658 27.854 28.738 -0.377 0.000 0.967 164 Q HN 0.868 nan 8.270 nan 0.000 0.486 165 H N -1.152 117.913 119.070 -0.008 0.000 2.874 165 H HA 0.279 4.830 4.556 -0.010 0.000 0.264 165 H C 1.484 176.887 175.328 0.125 0.000 1.007 165 H CA -0.127 55.907 56.048 -0.023 0.000 1.207 165 H CB 0.374 30.023 29.762 -0.190 0.000 1.487 165 H HN 0.103 nan 8.280 nan 0.000 0.505 166 M N 1.020 120.741 119.600 0.201 0.000 2.143 166 M HA -0.198 4.276 4.480 -0.011 0.000 0.258 166 M C 1.931 178.313 176.300 0.137 0.000 1.071 166 M CA 2.049 57.448 55.300 0.164 0.000 1.088 166 M CB 0.005 32.655 32.600 0.084 0.000 1.360 166 M HN 0.375 nan 8.290 nan 0.000 0.404 167 T N -2.715 111.908 114.554 0.115 0.000 3.055 167 T HA -0.020 4.324 4.350 -0.011 0.000 0.265 167 T C 0.663 175.433 174.700 0.117 0.000 1.111 167 T CA 0.191 62.345 62.100 0.091 0.000 1.118 167 T CB -0.351 68.557 68.868 0.067 0.000 0.909 167 T HN 0.464 nan 8.240 nan 0.000 0.501 168 E N 1.566 121.876 120.200 0.183 0.000 2.259 168 E HA 0.331 4.675 4.350 -0.011 0.000 0.281 168 E C -0.720 176.004 176.600 0.206 0.000 1.037 168 E CA -0.534 55.988 56.400 0.204 0.000 0.854 168 E CB 0.924 30.762 29.700 0.230 0.000 1.051 168 E HN 0.081 nan 8.360 nan 0.000 0.409 169 V N 4.948 124.917 119.914 0.092 0.000 2.585 169 V HA -0.017 4.096 4.120 -0.011 0.000 0.296 169 V C 0.178 176.241 176.094 -0.052 0.000 1.035 169 V CA -0.266 62.014 62.300 -0.033 0.000 1.084 169 V CB 1.178 32.944 31.823 -0.095 0.000 0.953 169 V HN 0.466 nan 8.190 nan 0.000 0.483 170 V N 7.660 127.437 119.914 -0.227 0.000 2.455 170 V HA 0.440 4.553 4.120 -0.011 0.000 0.273 170 V C 0.443 176.456 176.094 -0.134 0.000 1.045 170 V CA -0.139 61.986 62.300 -0.292 0.000 0.976 170 V CB 0.410 31.939 31.823 -0.489 0.000 0.993 170 V HN 1.060 nan 8.190 nan 0.000 0.475 171 R N 3.987 124.483 120.500 -0.006 0.000 2.817 171 R HA 0.687 5.020 4.340 -0.011 0.000 0.268 171 R C -0.727 175.643 176.300 0.117 0.000 1.027 171 R CA -1.211 54.939 56.100 0.083 0.000 0.928 171 R CB 1.771 32.127 30.300 0.094 0.000 1.228 171 R HN 0.418 nan 8.270 nan 0.000 0.469 172 R N 0.299 120.885 120.500 0.143 0.000 2.694 172 R HA 0.158 4.492 4.340 -0.011 0.000 0.268 172 R C 0.374 176.756 176.300 0.137 0.000 1.061 172 R CA -0.133 56.052 56.100 0.142 0.000 1.133 172 R CB 0.349 30.731 30.300 0.136 0.000 1.020 172 R HN 0.791 nan 8.270 nan 0.000 0.475 173 C N 1.503 120.899 119.300 0.160 0.000 2.656 173 C HA 0.240 4.694 4.460 -0.011 0.000 0.391 173 C C -0.736 174.317 174.990 0.106 0.000 1.300 173 C CA -1.606 57.492 59.018 0.133 0.000 2.302 173 C CB 0.536 28.368 27.740 0.154 0.000 2.655 173 C HN 0.661 nan 8.230 nan 0.000 0.656 174 P HA -0.216 nan 4.420 nan 0.000 0.218 174 P C 1.253 178.587 177.300 0.057 0.000 1.148 174 P CA 2.261 65.398 63.100 0.062 0.000 0.822 174 P CB -0.276 31.455 31.700 0.052 0.000 0.784 175 H N 0.092 119.136 119.070 -0.044 0.000 2.299 175 H HA -0.116 4.437 4.556 -0.005 0.000 0.302 175 H C 2.014 177.277 175.328 -0.110 0.000 1.078 175 H CA 1.949 57.926 56.048 -0.119 0.000 1.323 175 H CB -1.102 28.516 29.762 -0.240 0.000 1.381 175 H HN 0.191 nan 8.280 nan 0.000 0.498 176 H N -0.542 118.387 119.070 -0.234 0.000 2.457 176 H HA -0.033 4.514 4.556 -0.015 0.000 0.294 176 H C 2.144 177.386 175.328 -0.143 0.000 1.064 176 H CA 0.937 56.828 56.048 -0.261 0.000 1.330 176 H CB 0.197 29.917 29.762 -0.070 0.000 1.395 176 H HN 0.564 nan 8.280 nan 0.000 0.541 177 E N 1.065 121.286 120.200 0.035 0.000 2.204 177 E HA -0.169 4.174 4.350 -0.011 0.000 0.195 177 E C 1.110 177.703 176.600 -0.012 0.000 0.990 177 E CA 0.813 57.230 56.400 0.028 0.000 0.821 177 E CB 0.234 29.962 29.700 0.047 0.000 0.750 177 E HN 0.341 nan 8.360 nan 0.000 0.477 178 R N -0.732 119.738 120.500 -0.049 0.000 2.509 178 R HA 0.124 4.457 4.340 -0.011 0.000 0.300 178 R C 1.448 177.702 176.300 -0.077 0.000 0.985 178 R CA 0.327 56.400 56.100 -0.046 0.000 1.092 178 R CB 0.147 30.435 30.300 -0.020 0.000 1.237 178 R HN 0.257 nan 8.270 nan 0.000 0.546 179 C N -0.806 118.413 119.300 -0.135 0.000 2.536 179 C HA 0.233 4.687 4.460 -0.011 0.000 0.285 179 C C 0.741 175.705 174.990 -0.043 0.000 1.371 179 C CA -0.634 58.306 59.018 -0.130 0.000 1.675 179 C CB -1.348 26.260 27.740 -0.221 0.000 1.689 179 C HN 0.441 nan 8.230 nan 0.000 0.589 180 S N 2.612 118.291 115.700 -0.034 0.000 3.356 180 S HA -0.166 4.297 4.470 -0.011 0.000 0.376 180 S C 0.070 174.659 174.600 -0.017 0.000 0.924 180 S CA 1.209 59.395 58.200 -0.023 0.000 1.316 180 S CB -1.401 61.790 63.200 -0.014 0.000 0.922 180 S HN 1.047 nan 8.310 nan 0.000 0.553 181 D N -0.233 120.154 120.400 -0.022 0.000 2.760 181 D HA 0.324 4.957 4.640 -0.011 0.000 0.314 181 D C 0.620 176.899 176.300 -0.035 0.000 1.464 181 D CA 0.265 54.254 54.000 -0.019 0.000 0.797 181 D CB -0.283 40.514 40.800 -0.006 0.000 1.149 181 D HN 0.496 nan 8.370 nan 0.000 0.455 182 G N 0.618 109.389 108.800 -0.049 0.000 2.569 182 G HA2 0.318 4.272 3.960 -0.011 0.000 0.249 182 G HA3 0.318 4.272 3.960 -0.011 0.000 0.249 182 G C 0.522 175.380 174.900 -0.070 0.000 1.216 182 G CA -0.340 44.714 45.100 -0.076 0.000 0.845 182 G HN 0.183 nan 8.290 nan 0.000 0.568 183 D N -1.261 119.085 120.400 -0.090 0.000 2.363 183 D HA 0.179 4.812 4.640 -0.011 0.000 0.214 183 D C 1.547 177.805 176.300 -0.071 0.000 1.093 183 D CA 0.421 54.380 54.000 -0.069 0.000 0.837 183 D CB 0.002 40.767 40.800 -0.059 0.000 0.948 183 D HN 1.022 nan 8.370 nan 0.000 0.507 184 G N 0.447 109.194 108.800 -0.088 0.000 2.179 184 G HA2 -0.298 3.655 3.960 -0.011 0.000 0.260 184 G HA3 -0.298 3.655 3.960 -0.011 0.000 0.260 184 G C 0.742 175.589 174.900 -0.089 0.000 0.977 184 G CA 0.645 45.699 45.100 -0.077 0.000 0.641 184 G HN 0.435 nan 8.290 nan 0.000 0.533 185 L N -0.912 120.233 121.223 -0.130 0.000 2.641 185 L HA 0.576 4.910 4.340 -0.011 0.000 0.207 185 L C 1.665 178.318 176.870 -0.362 0.000 1.049 185 L CA 0.534 55.298 54.840 -0.128 0.000 0.866 185 L CB -0.233 41.822 42.059 -0.006 0.000 1.264 185 L HN 0.358 nan 8.230 nan 0.000 0.483 186 A N 1.369 123.788 122.820 -0.668 0.000 2.366 186 A HA 0.525 4.838 4.320 -0.011 0.000 0.272 186 A C -2.360 174.823 177.584 -0.669 0.000 1.135 186 A CA -1.060 50.226 52.037 -1.252 0.000 0.804 186 A CB -0.312 17.906 19.000 -1.303 0.000 1.064 186 A HN -0.059 nan 8.150 nan 0.000 0.499 187 P HA 0.114 nan 4.420 nan 0.000 0.268 187 P C -1.701 175.456 177.300 -0.238 0.000 1.205 187 P CA -1.086 61.794 63.100 -0.366 0.000 0.771 187 P CB 0.416 31.892 31.700 -0.372 0.000 0.858 188 P HA -0.237 nan 4.420 nan 0.000 0.217 188 P C 0.909 178.216 177.300 0.011 0.000 1.148 188 P CA 1.635 64.701 63.100 -0.056 0.000 0.828 188 P CB -0.023 31.655 31.700 -0.037 0.000 0.783 189 Q N -1.128 118.701 119.800 0.048 0.000 2.444 189 Q HA -0.048 4.286 4.340 -0.011 0.000 0.206 189 Q C 0.606 176.708 176.000 0.170 0.000 0.948 189 Q CA 0.525 56.403 55.803 0.124 0.000 0.946 189 Q CB -1.185 27.658 28.738 0.176 0.000 1.027 189 Q HN 0.503 nan 8.270 nan 0.000 0.513 190 H N 0.950 119.970 119.070 -0.083 0.000 2.767 190 H HA 0.074 4.623 4.556 -0.012 0.000 0.316 190 H C 0.758 176.120 175.328 0.057 0.000 1.059 190 H CA -0.294 55.745 56.048 -0.015 0.000 1.461 190 H CB 1.794 31.515 29.762 -0.068 0.000 1.475 190 H HN 0.094 nan 8.280 nan 0.000 0.531 191 L N 5.179 126.494 121.223 0.153 0.000 2.068 191 L HA 0.090 4.423 4.340 -0.011 0.000 0.204 191 L C 0.546 177.466 176.870 0.083 0.000 1.076 191 L CA 1.390 56.302 54.840 0.119 0.000 0.753 191 L CB 0.206 42.331 42.059 0.111 0.000 0.910 191 L HN 0.480 nan 8.230 nan 0.000 0.439 192 I N 1.123 121.725 120.570 0.053 0.000 2.365 192 I HA 0.256 4.419 4.170 -0.011 0.000 0.291 192 I C -0.051 176.175 176.117 0.181 0.000 1.004 192 I CA -0.213 61.055 61.300 -0.053 0.000 1.311 192 I CB 0.747 38.648 38.000 -0.165 0.000 1.401 192 I HN 0.172 nan 8.210 nan 0.000 0.491 193 R N 4.274 124.866 120.500 0.155 0.000 2.795 193 R HA 0.721 5.055 4.340 -0.011 0.000 0.275 193 R C -1.332 175.123 176.300 0.258 0.000 0.981 193 R CA -0.928 55.355 56.100 0.306 0.000 0.917 193 R CB 2.847 33.257 30.300 0.182 0.000 1.202 193 R HN 0.312 nan 8.270 nan 0.000 0.469 194 V N 1.613 121.672 119.914 0.243 0.000 2.547 194 V HA 0.303 4.417 4.120 -0.011 0.000 0.299 194 V C -0.351 175.779 176.094 0.060 0.000 1.040 194 V CA -0.542 61.806 62.300 0.080 0.000 0.913 194 V CB 1.753 33.569 31.823 -0.012 0.000 0.992 194 V HN 0.682 nan 8.190 nan 0.000 0.449 195 E N 2.086 122.296 120.200 0.017 0.000 2.212 195 E HA 0.627 4.971 4.350 -0.011 0.000 0.268 195 E C 0.539 177.128 176.600 -0.017 0.000 0.902 195 E CA 0.414 56.818 56.400 0.007 0.000 0.779 195 E CB 1.667 31.372 29.700 0.007 0.000 1.172 195 E HN 0.927 nan 8.360 nan 0.000 0.409 196 G N 3.365 112.135 108.800 -0.050 0.000 2.147 196 G HA2 -0.262 3.691 3.960 -0.011 0.000 0.244 196 G HA3 -0.262 3.691 3.960 -0.011 0.000 0.244 196 G C -0.307 174.558 174.900 -0.058 0.000 1.005 196 G CA 0.288 45.350 45.100 -0.064 0.000 0.713 196 G HN 0.515 nan 8.290 nan 0.000 0.515 197 N N -0.433 118.225 118.700 -0.070 0.000 2.296 197 N HA 0.472 5.205 4.740 -0.011 0.000 0.294 197 N C 1.267 176.677 175.510 -0.168 0.000 1.033 197 N CA -0.720 52.272 53.050 -0.097 0.000 0.839 197 N CB 1.531 39.983 38.487 -0.059 0.000 1.395 197 N HN -0.003 nan 8.380 nan 0.000 0.479 198 L N 2.350 123.359 121.223 -0.356 0.000 2.418 198 L HA 0.080 4.414 4.340 -0.011 0.000 0.218 198 L C -0.114 176.385 176.870 -0.619 0.000 1.125 198 L CA 0.690 55.188 54.840 -0.570 0.000 0.835 198 L CB -0.102 41.432 42.059 -0.874 0.000 0.953 198 L HN 0.530 nan 8.230 nan 0.000 0.454 199 Y N 0.119 120.406 120.300 -0.022 0.000 2.747 199 Y HA 0.377 4.921 4.550 -0.011 0.000 0.362 199 Y C -2.388 173.489 175.900 -0.038 0.000 1.026 199 Y CA -2.841 55.245 58.100 -0.023 0.000 1.135 199 Y CB -0.094 38.349 38.460 -0.029 0.000 1.175 199 Y HN -0.080 nan 8.280 nan 0.000 0.643 200 P HA 0.301 nan 4.420 nan 0.000 0.290 200 P C -0.741 176.522 177.300 -0.062 0.000 1.275 200 P CA -0.522 62.548 63.100 -0.050 0.000 0.841 200 P CB 2.143 33.806 31.700 -0.061 0.000 1.042 201 E N 1.456 121.545 120.200 -0.186 0.000 2.216 201 E HA 0.294 4.638 4.350 -0.011 0.000 0.260 201 E C -1.168 175.276 176.600 -0.261 0.000 0.880 201 E CA -0.472 55.862 56.400 -0.109 0.000 0.765 201 E CB 1.151 30.827 29.700 -0.039 0.000 1.174 201 E HN 0.403 nan 8.360 nan 0.000 0.417 202 Y N 3.136 123.428 120.300 -0.012 0.000 2.404 202 Y HA 0.328 4.879 4.550 0.002 0.000 0.344 202 Y C -0.018 175.904 175.900 0.037 0.000 0.970 202 Y CA -0.385 57.694 58.100 -0.035 0.000 1.180 202 Y CB 0.568 38.826 38.460 -0.337 0.000 1.138 202 Y HN 0.287 nan 8.280 nan 0.000 0.510 203 L N 2.534 123.905 121.223 0.247 0.000 2.303 203 L HA 0.657 4.990 4.340 -0.011 0.000 0.266 203 L C -0.489 176.555 176.870 0.291 0.000 1.011 203 L CA -1.063 53.900 54.840 0.206 0.000 0.818 203 L CB 2.264 44.390 42.059 0.111 0.000 1.326 203 L HN 0.460 nan 8.230 nan 0.000 0.435 204 E N 0.837 121.174 120.200 0.229 0.000 2.260 204 E HA 0.110 4.453 4.350 -0.011 0.000 0.266 204 E C -1.561 175.117 176.600 0.131 0.000 0.887 204 E CA -0.639 55.921 56.400 0.267 0.000 0.777 204 E CB 1.686 31.598 29.700 0.354 0.000 1.205 204 E HN 0.566 nan 8.360 nan 0.000 0.414 205 D N 3.443 123.876 120.400 0.054 0.000 2.458 205 D HA -0.042 4.591 4.640 -0.011 0.000 0.243 205 D C 1.299 177.481 176.300 -0.198 0.000 1.146 205 D CA 0.043 54.005 54.000 -0.064 0.000 0.877 205 D CB 0.880 41.621 40.800 -0.098 0.000 1.176 205 D HN 0.499 nan 8.370 nan 0.000 0.461 206 R N 3.630 124.012 120.500 -0.197 0.000 2.189 206 R HA -0.115 4.219 4.340 -0.011 0.000 0.218 206 R C 1.229 177.161 176.300 -0.614 0.000 1.074 206 R CA 1.128 57.063 56.100 -0.276 0.000 0.991 206 R CB -0.411 29.828 30.300 -0.102 0.000 0.883 206 R HN 0.554 nan 8.270 nan 0.000 0.457 207 Q N 0.571 120.063 119.800 -0.513 0.000 2.159 207 Q HA 0.005 4.338 4.340 -0.011 0.000 0.194 207 Q C 1.833 177.441 176.000 -0.653 0.000 0.968 207 Q CA 1.799 57.309 55.803 -0.489 0.000 0.837 207 Q CB 0.280 28.882 28.738 -0.227 0.000 0.920 207 Q HN 0.604 nan 8.270 nan 0.000 0.485 208 T N -2.701 111.586 114.554 -0.446 0.000 3.054 208 T HA 0.001 4.345 4.350 -0.011 0.000 0.259 208 T C 0.361 174.986 174.700 -0.125 0.000 1.092 208 T CA 0.196 62.158 62.100 -0.229 0.000 1.121 208 T CB -0.044 68.764 68.868 -0.099 0.000 0.912 208 T HN 0.280 nan 8.240 nan 0.000 0.489 209 F N 0.425 120.373 119.950 -0.004 0.000 2.953 209 F HA -0.165 4.356 4.527 -0.010 0.000 0.292 209 F C 0.605 176.355 175.800 -0.082 0.000 0.747 209 F CA -0.131 57.865 58.000 -0.008 0.000 1.222 209 F CB -2.345 36.648 39.000 -0.011 0.000 1.457 209 F HN 0.237 nan 8.300 nan 0.000 0.383 210 R N 0.552 121.053 120.500 0.001 0.000 2.490 210 R HA 0.306 4.639 4.340 -0.011 0.000 0.280 210 R C 0.330 176.620 176.300 -0.018 0.000 1.077 210 R CA -0.472 55.572 56.100 -0.094 0.000 1.065 210 R CB 0.492 30.750 30.300 -0.070 0.000 1.003 210 R HN 0.075 nan 8.270 nan 0.000 0.470 211 H N 0.163 119.169 119.070 -0.106 0.000 2.505 211 H HA 0.362 4.913 4.556 -0.007 0.000 0.351 211 H C 0.192 175.445 175.328 -0.125 0.000 1.151 211 H CA -0.697 55.217 56.048 -0.225 0.000 1.339 211 H CB 1.648 30.982 29.762 -0.712 0.000 1.483 211 H HN 0.704 nan 8.280 nan 0.000 0.558 212 S N 0.096 115.874 115.700 0.131 0.000 2.567 212 S HA 0.424 4.888 4.470 -0.011 0.000 0.270 212 S C -1.281 173.391 174.600 0.120 0.000 1.152 212 S CA -0.943 57.309 58.200 0.087 0.000 0.835 212 S CB 1.534 64.759 63.200 0.042 0.000 1.115 212 S HN 0.464 nan 8.310 nan 0.000 0.459 213 V N 1.916 121.836 119.914 0.010 0.000 2.531 213 V HA 0.788 4.901 4.120 -0.011 0.000 0.301 213 V C -1.122 174.912 176.094 -0.099 0.000 1.034 213 V CA -0.397 61.786 62.300 -0.196 0.000 0.865 213 V CB 1.286 32.919 31.823 -0.317 0.000 0.995 213 V HN 0.983 nan 8.190 nan 0.000 0.424 214 V N 6.677 126.514 119.914 -0.127 0.000 2.667 214 V HA 0.720 4.834 4.120 -0.011 0.000 0.308 214 V C -0.246 175.822 176.094 -0.044 0.000 1.048 214 V CA -0.485 61.789 62.300 -0.043 0.000 0.928 214 V CB 1.894 33.702 31.823 -0.026 0.000 1.004 214 V HN 0.706 nan 8.190 nan 0.000 0.444 215 V N 4.555 124.473 119.914 0.008 0.000 3.049 215 V HA 0.513 4.627 4.120 -0.011 0.000 0.309 215 V C -2.561 173.552 176.094 0.031 0.000 1.148 215 V CA -2.091 60.221 62.300 0.020 0.000 0.990 215 V CB 3.209 35.037 31.823 0.008 0.000 1.039 215 V HN 0.751 nan 8.190 nan 0.000 0.430 216 P HA 0.154 nan 4.420 nan 0.000 0.272 216 P C -1.463 175.848 177.300 0.018 0.000 1.223 216 P CA 0.043 63.147 63.100 0.007 0.000 0.784 216 P CB 0.231 31.903 31.700 -0.047 0.000 0.923 217 Y N 2.275 122.542 120.300 -0.055 0.000 2.319 217 Y HA 0.248 4.791 4.550 -0.011 0.000 0.328 217 Y C 0.039 175.907 175.900 -0.054 0.000 1.133 217 Y CA 0.309 58.378 58.100 -0.052 0.000 1.265 217 Y CB 0.639 39.050 38.460 -0.082 0.000 1.218 217 Y HN 0.295 nan 8.280 nan 0.000 0.508 218 E N 7.602 127.237 120.200 -0.942 0.000 2.256 218 E HA 0.318 4.662 4.350 -0.011 0.000 0.268 218 E C -2.692 173.382 176.600 -0.877 0.000 0.877 218 E CA -2.201 53.812 56.400 -0.644 0.000 0.757 218 E CB 1.740 31.241 29.700 -0.332 0.000 1.183 218 E HN 0.532 nan 8.360 nan 0.000 0.418 219 P HA 0.134 nan 4.420 nan 0.000 0.270 219 P C -2.420 174.735 177.300 -0.241 0.000 1.223 219 P CA -0.916 62.035 63.100 -0.248 0.000 0.785 219 P CB -0.180 31.481 31.700 -0.065 0.000 0.923 220 P HA 0.039 nan 4.420 nan 0.000 0.268 220 P C 0.104 177.279 177.300 -0.208 0.000 1.208 220 P CA 0.298 63.251 63.100 -0.245 0.000 0.777 220 P CB 0.393 31.925 31.700 -0.279 0.000 0.875 221 E N 0.391 120.456 120.200 -0.226 0.000 2.585 221 E HA 0.280 4.623 4.350 -0.011 0.000 0.256 221 E C 0.075 176.580 176.600 -0.159 0.000 1.383 221 E CA -0.528 55.769 56.400 -0.171 0.000 1.029 221 E CB 0.258 29.860 29.700 -0.164 0.000 1.044 221 E HN 0.451 nan 8.360 nan 0.000 0.595 222 A N -0.089 122.659 122.820 -0.121 0.000 2.450 222 A HA 0.428 4.741 4.320 -0.011 0.000 0.255 222 A C 0.950 178.466 177.584 -0.113 0.000 1.096 222 A CA 0.609 52.586 52.037 -0.101 0.000 0.778 222 A CB -0.271 18.686 19.000 -0.073 0.000 1.031 222 A HN 0.718 nan 8.150 nan 0.000 0.494 223 G N 1.070 109.805 108.800 -0.109 0.000 2.175 223 G HA2 -0.171 3.783 3.960 -0.011 0.000 0.244 223 G HA3 -0.171 3.783 3.960 -0.011 0.000 0.244 223 G C 0.489 175.294 174.900 -0.159 0.000 0.982 223 G CA 0.512 45.548 45.100 -0.107 0.000 0.641 223 G HN 1.436 nan 8.290 nan 0.000 0.527 224 S N -0.744 114.813 115.700 -0.238 0.000 2.578 224 S HA 0.635 5.098 4.470 -0.011 0.000 0.301 224 S C 0.853 175.210 174.600 -0.405 0.000 1.091 224 S CA -0.090 57.865 58.200 -0.409 0.000 1.032 224 S CB 1.668 64.510 63.200 -0.597 0.000 1.064 224 S HN 0.292 nan 8.310 nan 0.000 0.508 225 E N 0.772 120.658 120.200 -0.523 0.000 2.472 225 E HA 0.156 4.500 4.350 -0.011 0.000 0.196 225 E C -0.809 175.389 176.600 -0.671 0.000 1.033 225 E CA 0.145 56.295 56.400 -0.416 0.000 0.886 225 E CB 0.468 30.045 29.700 -0.206 0.000 0.944 225 E HN 0.674 nan 8.360 nan 0.000 0.492 226 Y N -2.222 117.608 120.300 -0.783 0.000 2.677 226 Y HA 0.587 5.131 4.550 -0.011 0.000 0.334 226 Y C -0.418 175.186 175.900 -0.494 0.000 1.154 226 Y CA -1.499 56.074 58.100 -0.878 0.000 1.070 226 Y CB 1.006 38.539 38.460 -1.544 0.000 1.294 226 Y HN -0.243 nan 8.280 nan 0.000 0.475 227 T N -0.351 114.111 114.554 -0.153 0.000 2.863 227 T HA 0.677 5.020 4.350 -0.011 0.000 0.285 227 T C -0.996 173.667 174.700 -0.062 0.000 1.009 227 T CA -0.426 61.580 62.100 -0.156 0.000 0.989 227 T CB 1.443 70.165 68.868 -0.243 0.000 1.004 227 T HN 0.825 nan 8.240 nan 0.000 0.455 228 T N 4.266 118.765 114.554 -0.091 0.000 2.859 228 T HA 0.666 5.010 4.350 -0.011 0.000 0.281 228 T C -0.355 174.163 174.700 -0.303 0.000 1.005 228 T CA -0.563 61.423 62.100 -0.190 0.000 1.025 228 T CB 0.564 69.320 68.868 -0.187 0.000 0.977 228 T HN 0.618 nan 8.240 nan 0.000 0.458 229 I N 2.296 122.613 120.570 -0.421 0.000 2.545 229 I HA 0.322 4.486 4.170 -0.011 0.000 0.292 229 I C -0.448 175.248 176.117 -0.701 0.000 1.040 229 I CA -0.983 60.020 61.300 -0.496 0.000 1.068 229 I CB 1.946 39.663 38.000 -0.472 0.000 1.251 229 I HN 0.530 nan 8.210 nan 0.000 0.424 230 H N 5.807 124.645 119.070 -0.386 0.000 2.541 230 H HA 0.367 4.916 4.556 -0.011 0.000 0.316 230 H C -1.311 173.838 175.328 -0.298 0.000 1.043 230 H CA -0.305 55.597 56.048 -0.243 0.000 1.232 230 H CB 1.064 30.753 29.762 -0.121 0.000 1.406 230 H HN 0.348 nan 8.280 nan 0.000 0.469 231 Y N 1.444 121.812 120.300 0.113 0.000 2.457 231 Y HA 0.367 4.909 4.550 -0.013 0.000 0.333 231 Y C 0.465 176.390 175.900 0.042 0.000 1.119 231 Y CA -0.624 57.499 58.100 0.038 0.000 1.143 231 Y CB 1.709 40.169 38.460 -0.000 0.000 1.230 231 Y HN 0.348 nan 8.280 nan 0.000 0.469 232 K N 1.429 121.899 120.400 0.116 0.000 2.422 232 K HA 0.493 4.807 4.320 -0.011 0.000 0.251 232 K C -1.994 174.558 176.600 -0.079 0.000 0.933 232 K CA -0.848 55.498 56.287 0.098 0.000 0.798 232 K CB 1.850 34.409 32.500 0.100 0.000 1.238 232 K HN 0.497 nan 8.250 nan 0.000 0.428 233 Y N 2.438 122.813 120.300 0.125 0.000 2.335 233 Y HA 0.240 4.784 4.550 -0.011 0.000 0.338 233 Y C 0.605 176.525 175.900 0.033 0.000 0.977 233 Y CA -0.892 57.258 58.100 0.084 0.000 1.114 233 Y CB 1.452 39.957 38.460 0.075 0.000 1.182 233 Y HN 0.370 nan 8.280 nan 0.000 0.463 234 M N 2.336 122.007 119.600 0.118 0.000 2.571 234 M HA 0.227 4.700 4.480 -0.011 0.000 0.235 234 M C -0.726 175.509 176.300 -0.108 0.000 1.216 234 M CA 0.163 55.463 55.300 -0.000 0.000 0.979 234 M CB -0.911 31.689 32.600 0.001 0.000 1.616 234 M HN 0.548 nan 8.290 nan 0.000 0.469 235 C N 0.249 119.534 119.300 -0.024 0.000 3.171 235 C HA 0.437 4.891 4.460 -0.011 0.000 0.336 235 C C -0.171 174.853 174.990 0.057 0.000 1.198 235 C CA -1.286 57.722 59.018 -0.015 0.000 1.319 235 C CB 2.162 29.972 27.740 0.118 0.000 1.682 235 C HN 0.415 nan 8.230 nan 0.000 0.497 236 N N 0.965 119.720 118.700 0.092 0.000 2.483 236 N HA 0.201 4.934 4.740 -0.011 0.000 0.269 236 N C 0.921 176.482 175.510 0.085 0.000 1.209 236 N CA -0.038 53.063 53.050 0.086 0.000 0.969 236 N CB 1.318 39.869 38.487 0.107 0.000 1.173 236 N HN 0.676 nan 8.380 nan 0.000 0.475 237 S N 0.045 115.777 115.700 0.052 0.000 2.442 237 S HA -0.132 4.331 4.470 -0.011 0.000 0.236 237 S C 1.709 176.349 174.600 0.065 0.000 1.007 237 S CA 1.206 59.437 58.200 0.051 0.000 0.965 237 S CB -0.131 63.080 63.200 0.019 0.000 0.773 237 S HN 0.737 nan 8.310 nan 0.000 0.504 238 S N -0.330 115.411 115.700 0.068 0.000 2.593 238 S HA 0.121 4.585 4.470 -0.011 0.000 0.217 238 S C 0.643 175.286 174.600 0.072 0.000 0.966 238 S CA -0.426 57.810 58.200 0.061 0.000 0.914 238 S CB -0.765 62.469 63.200 0.056 0.000 0.776 238 S HN 0.381 nan 8.310 nan 0.000 0.523 239 C N 4.534 123.898 119.300 0.107 0.000 2.590 239 C HA 0.253 4.706 4.460 -0.011 0.000 0.411 239 C C 0.774 175.813 174.990 0.082 0.000 1.420 239 C CA -0.388 58.704 59.018 0.124 0.000 1.643 239 C CB -1.250 26.612 27.740 0.203 0.000 2.528 239 C HN 0.524 nan 8.230 nan 0.000 0.606 240 M N 3.213 122.846 119.600 0.056 0.000 2.217 240 M HA 0.308 4.782 4.480 -0.011 0.000 0.354 240 M C 1.306 177.631 176.300 0.040 0.000 1.225 240 M CA 0.612 55.932 55.300 0.032 0.000 1.137 240 M CB -0.290 32.319 32.600 0.014 0.000 1.576 240 M HN 1.068 nan 8.290 nan 0.000 0.461 241 G N 2.111 110.929 108.800 0.030 0.000 2.175 241 G HA2 -0.164 3.789 3.960 -0.011 0.000 0.244 241 G HA3 -0.164 3.789 3.960 -0.011 0.000 0.244 241 G C 0.376 175.311 174.900 0.059 0.000 0.982 241 G CA 0.307 45.429 45.100 0.036 0.000 0.641 241 G HN 1.071 nan 8.290 nan 0.000 0.527 242 G N -1.074 107.771 108.800 0.074 0.000 3.359 242 G HA2 0.551 4.504 3.960 -0.011 0.000 0.187 242 G HA3 0.551 4.504 3.960 -0.011 0.000 0.187 242 G C 1.270 176.251 174.900 0.135 0.000 1.294 242 G CA 0.364 45.533 45.100 0.114 0.000 0.769 242 G HN 0.211 nan 8.290 nan 0.000 0.733 243 M N -0.025 119.679 119.600 0.174 0.000 2.279 243 M HA 0.022 4.495 4.480 -0.011 0.000 0.264 243 M C 0.997 177.333 176.300 0.059 0.000 1.062 243 M CA 1.117 56.561 55.300 0.240 0.000 1.099 243 M CB -0.448 32.286 32.600 0.224 0.000 1.394 243 M HN 0.550 nan 8.290 nan 0.000 0.426 244 N N 1.075 119.794 118.700 0.032 0.000 2.725 244 N HA -0.220 4.513 4.740 -0.011 0.000 0.251 244 N C -0.411 175.077 175.510 -0.036 0.000 1.031 244 N CA 0.598 53.635 53.050 -0.022 0.000 0.720 244 N CB -0.390 38.047 38.487 -0.084 0.000 0.930 244 N HN 0.423 nan 8.380 nan 0.000 0.543 245 R N -3.223 117.280 120.500 0.005 0.000 3.922 245 R HA -0.241 4.092 4.340 -0.011 0.000 0.447 245 R C -0.577 175.722 176.300 -0.002 0.000 1.035 245 R CA 1.425 57.529 56.100 0.007 0.000 1.289 245 R CB -1.207 29.094 30.300 0.002 0.000 1.906 245 R HN 0.443 nan 8.270 nan 0.000 0.540 246 R N 2.117 122.600 120.500 -0.027 0.000 2.265 246 R HA 0.221 4.554 4.340 -0.011 0.000 0.314 246 R C -1.989 174.381 176.300 0.115 0.000 1.053 246 R CA -1.509 54.574 56.100 -0.028 0.000 0.931 246 R CB 0.610 30.724 30.300 -0.311 0.000 1.024 246 R HN -0.018 nan 8.270 nan 0.000 0.457 247 P HA 0.097 nan 4.420 nan 0.000 0.275 247 P C -0.451 176.924 177.300 0.124 0.000 1.228 247 P CA -0.008 63.135 63.100 0.072 0.000 0.786 247 P CB 0.810 32.531 31.700 0.035 0.000 0.927 248 I N -1.199 119.381 120.570 0.016 0.000 3.108 248 I HA 0.638 4.802 4.170 -0.011 0.000 0.312 248 I C -1.275 174.780 176.117 -0.103 0.000 1.095 248 I CA -1.569 59.704 61.300 -0.046 0.000 1.000 248 I CB 1.775 39.687 38.000 -0.147 0.000 1.229 248 I HN -0.013 nan 8.210 nan 0.000 0.454 249 L N 1.492 122.636 121.223 -0.132 0.000 2.362 249 L HA 0.580 4.914 4.340 -0.011 0.000 0.271 249 L C -0.239 176.470 176.870 -0.267 0.000 1.002 249 L CA -0.168 54.563 54.840 -0.183 0.000 0.818 249 L CB 1.923 43.917 42.059 -0.108 0.000 1.298 249 L HN 0.686 nan 8.230 nan 0.000 0.420 250 T N 4.151 118.407 114.554 -0.496 0.000 2.758 250 T HA 0.583 4.927 4.350 -0.011 0.000 0.285 250 T C -0.155 174.282 174.700 -0.437 0.000 0.981 250 T CA -0.286 61.506 62.100 -0.513 0.000 0.965 250 T CB 0.657 69.079 68.868 -0.744 0.000 0.927 250 T HN 0.146 nan 8.240 nan 0.000 0.448 251 I N 5.029 125.476 120.570 -0.204 0.000 2.312 251 I HA 0.354 4.517 4.170 -0.011 0.000 0.290 251 I C -0.206 175.912 176.117 0.002 0.000 1.008 251 I CA -0.816 60.445 61.300 -0.065 0.000 1.226 251 I CB 0.949 38.931 38.000 -0.031 0.000 1.371 251 I HN 0.455 nan 8.210 nan 0.000 0.468 252 I N 6.427 127.074 120.570 0.129 0.000 2.330 252 I HA 0.293 4.456 4.170 -0.011 0.000 0.289 252 I C 0.509 176.788 176.117 0.270 0.000 1.001 252 I CA -0.268 61.167 61.300 0.226 0.000 1.193 252 I CB 1.383 39.616 38.000 0.387 0.000 1.345 252 I HN 0.540 nan 8.210 nan 0.000 0.461 253 T N 4.155 118.780 114.554 0.118 0.000 2.841 253 T HA 0.629 4.973 4.350 -0.011 0.000 0.283 253 T C -0.602 173.967 174.700 -0.219 0.000 1.000 253 T CA -0.792 61.298 62.100 -0.018 0.000 0.977 253 T CB 2.346 71.215 68.868 0.000 0.000 0.979 253 T HN 0.280 nan 8.240 nan 0.000 0.446 254 L N 2.286 123.181 121.223 -0.547 0.000 2.264 254 L HA 0.589 4.923 4.340 -0.011 0.000 0.289 254 L C -0.350 176.341 176.870 -0.297 0.000 1.044 254 L CA 0.057 54.539 54.840 -0.597 0.000 0.807 254 L CB 0.458 41.858 42.059 -1.097 0.000 1.192 254 L HN 0.821 nan 8.230 nan 0.000 0.425 255 E N 2.076 122.162 120.200 -0.190 0.000 2.336 255 E HA 0.394 4.737 4.350 -0.011 0.000 0.267 255 E C -1.342 175.192 176.600 -0.109 0.000 0.906 255 E CA -0.932 55.402 56.400 -0.110 0.000 0.781 255 E CB 1.566 31.228 29.700 -0.065 0.000 1.261 255 E HN 0.691 nan 8.360 nan 0.000 0.436 256 D N -0.447 119.908 120.400 -0.074 0.000 2.423 256 D HA 0.014 4.647 4.640 -0.011 0.000 0.255 256 D C 0.940 177.210 176.300 -0.050 0.000 1.174 256 D CA -0.448 53.509 54.000 -0.072 0.000 1.008 256 D CB 0.564 41.337 40.800 -0.045 0.000 1.101 256 D HN 0.344 nan 8.370 nan 0.000 0.516 257 S N -0.460 115.213 115.700 -0.045 0.000 2.423 257 S HA -0.230 4.233 4.470 -0.011 0.000 0.238 257 S C 1.541 176.125 174.600 -0.027 0.000 1.028 257 S CA 1.270 59.448 58.200 -0.035 0.000 1.000 257 S CB -0.838 62.342 63.200 -0.033 0.000 0.797 257 S HN 0.431 nan 8.310 nan 0.000 0.487 258 S N 0.611 116.297 115.700 -0.023 0.000 2.593 258 S HA 0.460 4.923 4.470 -0.011 0.000 0.217 258 S C 1.475 176.065 174.600 -0.017 0.000 0.966 258 S CA 0.306 58.496 58.200 -0.017 0.000 0.914 258 S CB -0.044 63.149 63.200 -0.011 0.000 0.776 258 S HN 1.131 nan 8.310 nan 0.000 0.523 259 G N 2.132 110.919 108.800 -0.021 0.000 2.141 259 G HA2 -0.223 3.731 3.960 -0.011 0.000 0.242 259 G HA3 -0.223 3.731 3.960 -0.011 0.000 0.242 259 G C -0.222 174.667 174.900 -0.018 0.000 0.982 259 G CA -0.459 44.629 45.100 -0.021 0.000 0.662 259 G HN 0.440 nan 8.290 nan 0.000 0.527 260 N N 0.062 118.754 118.700 -0.014 0.000 2.530 260 N HA 0.398 5.132 4.740 -0.011 0.000 0.273 260 N C 0.360 175.872 175.510 0.003 0.000 1.173 260 N CA -0.436 52.613 53.050 -0.002 0.000 0.967 260 N CB 1.466 39.959 38.487 0.010 0.000 1.109 260 N HN 0.338 nan 8.380 nan 0.000 0.453 261 L N 2.371 123.607 121.223 0.020 0.000 2.455 261 L HA 0.076 4.410 4.340 -0.011 0.000 0.272 261 L C 0.593 177.531 176.870 0.113 0.000 1.174 261 L CA 0.672 55.542 54.840 0.051 0.000 0.869 261 L CB 0.106 42.199 42.059 0.057 0.000 1.130 261 L HN 0.569 nan 8.230 nan 0.000 0.474 262 L N 4.347 125.615 121.223 0.075 0.000 2.685 262 L HA 0.516 4.850 4.340 -0.011 0.000 0.235 262 L C 0.782 177.691 176.870 0.066 0.000 1.070 262 L CA 0.288 55.189 54.840 0.102 0.000 0.888 262 L CB 0.412 42.466 42.059 -0.008 0.000 1.203 262 L HN 0.804 nan 8.230 nan 0.000 0.499 263 G N 0.138 108.934 108.800 -0.007 0.000 2.579 263 G HA2 0.543 4.497 3.960 -0.011 0.000 0.292 263 G HA3 0.543 4.497 3.960 -0.011 0.000 0.292 263 G C -1.945 173.010 174.900 0.093 0.000 1.484 263 G CA -0.467 44.636 45.100 0.005 0.000 0.813 263 G HN -0.100 nan 8.290 nan 0.000 0.515 264 R N 0.500 121.228 120.500 0.380 0.000 2.643 264 R HA 0.606 4.939 4.340 -0.011 0.000 0.269 264 R C -2.330 174.239 176.300 0.449 0.000 1.037 264 R CA -0.623 55.716 56.100 0.399 0.000 0.894 264 R CB 2.583 33.049 30.300 0.276 0.000 1.238 264 R HN 0.596 nan 8.270 nan 0.000 0.459 265 D N 0.276 120.929 120.400 0.423 0.000 2.615 265 D HA 0.540 5.174 4.640 -0.011 0.000 0.267 265 D C -1.707 174.761 176.300 0.280 0.000 1.236 265 D CA 0.061 54.250 54.000 0.315 0.000 0.839 265 D CB 2.445 43.393 40.800 0.246 0.000 1.380 265 D HN 0.619 nan 8.370 nan 0.000 0.433 266 S N -0.479 115.389 115.700 0.281 0.000 2.611 266 S HA 0.838 5.302 4.470 -0.011 0.000 0.268 266 S C -1.444 173.369 174.600 0.355 0.000 1.156 266 S CA -0.939 57.385 58.200 0.206 0.000 0.817 266 S CB 1.343 64.580 63.200 0.063 0.000 1.122 266 S HN 0.568 nan 8.310 nan 0.000 0.466 267 F N -1.298 118.741 119.950 0.149 0.000 2.668 267 F HA 0.789 5.309 4.527 -0.011 0.000 0.309 267 F C -0.689 175.139 175.800 0.046 0.000 1.117 267 F CA -0.989 57.086 58.000 0.124 0.000 0.951 267 F CB 1.014 40.134 39.000 0.200 0.000 1.323 267 F HN 0.835 nan 8.300 nan 0.000 0.451 268 E N 1.035 121.296 120.200 0.102 0.000 2.319 268 E HA 0.608 4.952 4.350 -0.011 0.000 0.268 268 E C -1.613 174.954 176.600 -0.056 0.000 1.050 268 E CA -0.887 55.482 56.400 -0.051 0.000 0.878 268 E CB 2.018 31.682 29.700 -0.060 0.000 1.066 268 E HN 0.757 nan 8.360 nan 0.000 0.406 269 V N 3.697 123.502 119.914 -0.182 0.000 2.925 269 V HA 0.589 4.702 4.120 -0.011 0.000 0.311 269 V C -1.594 174.291 176.094 -0.348 0.000 1.104 269 V CA -0.751 61.388 62.300 -0.269 0.000 0.954 269 V CB 1.969 33.598 31.823 -0.323 0.000 1.022 269 V HN 0.785 nan 8.190 nan 0.000 0.427 270 R N 4.559 124.797 120.500 -0.437 0.000 2.483 270 R HA 0.718 5.052 4.340 -0.011 0.000 0.303 270 R C -2.053 174.127 176.300 -0.200 0.000 0.987 270 R CA -0.461 55.454 56.100 -0.307 0.000 0.881 270 R CB 2.010 32.094 30.300 -0.359 0.000 1.177 270 R HN 0.666 nan 8.270 nan 0.000 0.451 271 V N 5.400 125.232 119.914 -0.138 0.000 2.383 271 V HA 0.427 4.540 4.120 -0.011 0.000 0.275 271 V C 0.234 176.340 176.094 0.019 0.000 1.036 271 V CA -0.388 61.876 62.300 -0.060 0.000 0.889 271 V CB 0.572 32.367 31.823 -0.047 0.000 0.985 271 V HN 0.995 nan 8.190 nan 0.000 0.459 272 C N 2.606 121.942 119.300 0.060 0.000 3.332 272 C HA 0.875 5.329 4.460 -0.011 0.000 0.329 272 C C 1.392 176.432 174.990 0.084 0.000 1.434 272 C CA -0.168 58.898 59.018 0.079 0.000 1.314 272 C CB 1.278 29.078 27.740 0.100 0.000 1.664 272 C HN 0.844 nan 8.230 nan 0.000 0.457 273 A N -0.760 122.106 122.820 0.077 0.000 1.897 273 A HA 0.137 4.450 4.320 -0.011 0.000 0.215 273 A C 1.043 178.666 177.584 0.064 0.000 1.181 273 A CA 1.642 53.720 52.037 0.069 0.000 0.620 273 A CB -0.687 18.349 19.000 0.061 0.000 0.821 273 A HN 1.023 nan 8.150 nan 0.000 0.443 274 C N 0.220 119.557 119.300 0.063 0.000 2.288 274 C HA 0.412 4.865 4.460 -0.011 0.000 0.328 274 C C -1.468 173.555 174.990 0.054 0.000 1.071 274 C CA -0.929 58.118 59.018 0.048 0.000 1.594 274 C CB 0.154 27.912 27.740 0.029 0.000 1.700 274 C HN 0.403 nan 8.230 nan 0.000 0.436 275 P HA -0.118 nan 4.420 nan 0.000 0.214 275 P C 1.757 179.028 177.300 -0.047 0.000 1.163 275 P CA 1.791 64.953 63.100 0.103 0.000 0.889 275 P CB 0.163 31.945 31.700 0.138 0.000 0.790 276 G N -0.195 108.576 108.800 -0.048 0.000 2.440 276 G HA2 -0.301 3.653 3.960 -0.011 0.000 0.218 276 G HA3 -0.301 3.653 3.960 -0.011 0.000 0.218 276 G C 1.736 176.556 174.900 -0.134 0.000 1.154 276 G CA 0.870 45.909 45.100 -0.102 0.000 0.767 276 G HN 0.233 nan 8.290 nan 0.000 0.552 277 R N 0.299 120.750 120.500 -0.082 0.000 2.066 277 R HA -0.071 4.263 4.340 -0.011 0.000 0.232 277 R C 1.970 178.209 176.300 -0.102 0.000 1.131 277 R CA 1.746 57.803 56.100 -0.071 0.000 0.955 277 R CB -0.309 29.975 30.300 -0.026 0.000 0.851 277 R HN 0.186 nan 8.270 nan 0.000 0.432 278 D N 0.098 120.443 120.400 -0.093 0.000 2.144 278 D HA -0.161 4.472 4.640 -0.011 0.000 0.200 278 D C 1.921 178.037 176.300 -0.307 0.000 0.978 278 D CA 0.900 54.859 54.000 -0.068 0.000 0.833 278 D CB -0.265 40.606 40.800 0.119 0.000 0.961 278 D HN 0.295 nan 8.370 nan 0.000 0.470 279 R N 1.096 121.125 120.500 -0.785 0.000 2.080 279 R HA -0.102 4.231 4.340 -0.011 0.000 0.236 279 R C 2.205 178.183 176.300 -0.537 0.000 1.137 279 R CA 1.180 56.484 56.100 -1.327 0.000 0.943 279 R CB 0.047 29.589 30.300 -1.265 0.000 0.846 279 R HN 0.075 nan 8.270 nan 0.000 0.431 280 R N -0.447 119.854 120.500 -0.332 0.000 2.091 280 R HA -0.096 4.238 4.340 -0.011 0.000 0.238 280 R C 2.306 178.536 176.300 -0.117 0.000 1.136 280 R CA 2.121 58.111 56.100 -0.183 0.000 0.959 280 R CB -0.501 29.723 30.300 -0.127 0.000 0.856 280 R HN 0.350 nan 8.270 nan 0.000 0.437 281 T N 0.957 115.451 114.554 -0.099 0.000 2.746 281 T HA -0.131 4.212 4.350 -0.011 0.000 0.267 281 T C 1.550 176.249 174.700 -0.001 0.000 1.039 281 T CA 1.312 63.392 62.100 -0.035 0.000 1.142 281 T CB -0.106 68.754 68.868 -0.012 0.000 0.866 281 T HN 0.393 nan 8.240 nan 0.000 0.444 282 E N 0.785 120.985 120.200 -0.000 0.000 2.208 282 E HA -0.078 4.265 4.350 -0.011 0.000 0.193 282 E C 2.247 178.895 176.600 0.081 0.000 0.988 282 E CA 0.688 57.137 56.400 0.082 0.000 0.828 282 E CB -0.032 29.787 29.700 0.198 0.000 0.763 282 E HN 0.606 nan 8.360 nan 0.000 0.478 283 E N 0.880 121.073 120.200 -0.011 0.000 2.112 283 E HA -0.155 4.189 4.350 -0.011 0.000 0.190 283 E C 2.034 178.673 176.600 0.064 0.000 0.979 283 E CA 0.904 57.293 56.400 -0.019 0.000 0.814 283 E CB 0.089 29.720 29.700 -0.115 0.000 0.762 283 E HN 0.349 nan 8.360 nan 0.000 0.460 284 E N 0.484 120.706 120.200 0.036 0.000 2.285 284 E HA -0.096 4.247 4.350 -0.011 0.000 0.194 284 E C 1.225 177.867 176.600 0.070 0.000 0.997 284 E CA 0.679 57.108 56.400 0.047 0.000 0.845 284 E CB -0.048 29.660 29.700 0.013 0.000 0.782 284 E HN 0.052 nan 8.360 nan 0.000 0.491 285 N N 0.246 118.996 118.700 0.083 0.000 2.422 285 N HA 0.066 4.800 4.740 -0.011 0.000 0.181 285 N C -0.439 175.130 175.510 0.100 0.000 1.080 285 N CA 0.003 53.096 53.050 0.072 0.000 0.893 285 N CB -0.111 38.414 38.487 0.063 0.000 0.973 285 N HN 0.159 nan 8.380 nan 0.000 0.456 286 F N 2.227 122.175 119.950 -0.003 0.000 2.538 286 F HA 0.211 4.731 4.527 -0.011 0.000 0.371 286 F C 0.152 175.949 175.800 -0.005 0.000 1.087 286 F CA -0.259 57.740 58.000 -0.002 0.000 1.250 286 F CB 0.478 39.475 39.000 -0.006 0.000 1.110 286 F HN -0.204 nan 8.300 nan 0.000 0.570 287 R N 5.265 125.256 120.500 -0.849 0.000 2.513 287 R HA 0.289 4.622 4.340 -0.011 0.000 0.301 287 R C -0.634 175.074 176.300 -0.987 0.000 0.968 287 R CA -1.045 54.663 56.100 -0.653 0.000 0.872 287 R CB 1.931 32.039 30.300 -0.319 0.000 1.177 287 R HN 0.722 nan 8.270 nan 0.000 0.444 288 K N 1.129 121.155 120.400 -0.624 0.000 2.419 288 K HA 0.646 4.960 4.320 -0.011 0.000 0.246 288 K C -0.085 176.416 176.600 -0.165 0.000 1.037 288 K CA -0.741 55.335 56.287 -0.351 0.000 0.982 288 K CB 1.036 33.534 32.500 -0.004 0.000 1.283 288 K HN 0.209 nan 8.250 nan 0.000 0.500 289 K N 0.000 120.361 120.400 -0.066 0.000 2.780 289 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 289 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 289 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 289 K HN 0.000 nan 8.250 nan 0.000 0.543