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 3l89_1_F DATA FIRST_RESID 130 DATA SEQUENCE SINTLWTGIK PPPNCQIVEN TDTNDGKLTL VLVKNGGLVN GYVSLVGVSD DATA SEQUENCE TVNQMFTQKS ATIQLRLYFD SSGNLLTDES NLKIPLKNKS XXXXXXXXXS DATA SEQUENCE SKAFMPSTTA YPFNTTTRDS ENYIHGICYY MTSYDRSLVP LNISIMLNSR DATA SEQUENCE TISSNVAYAI QFEWNLNAKE SPESNIATLT TSPFFFSYIR EDDN 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.597 174.600 -0.005 0.000 1.055 130 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 130 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 131 I N 1.323 121.902 120.570 0.016 0.000 3.076 131 I HA 0.337 4.507 4.170 0.000 0.000 0.287 131 I C 0.896 177.074 176.117 0.103 0.000 1.204 131 I CA 0.477 61.803 61.300 0.045 0.000 1.370 131 I CB -1.675 36.371 38.000 0.077 0.000 1.444 131 I HN 0.754 nan 8.210 nan 0.000 0.549 132 N N 2.483 121.222 118.700 0.065 0.000 2.210 132 N HA 0.136 4.876 4.740 0.000 0.000 0.203 132 N C 0.096 175.714 175.510 0.180 0.000 1.175 132 N CA 0.906 54.002 53.050 0.077 0.000 0.894 132 N CB 0.831 39.301 38.487 -0.028 0.000 1.041 132 N HN 0.771 nan 8.380 nan 0.000 0.506 133 T N 0.621 115.208 114.554 0.056 0.000 2.848 133 T HA 0.451 4.801 4.350 0.000 0.000 0.285 133 T C -1.404 173.060 174.700 -0.394 0.000 0.995 133 T CA -0.468 61.555 62.100 -0.127 0.000 0.970 133 T CB 2.164 70.749 68.868 -0.471 0.000 0.976 133 T HN -0.114 nan 8.240 nan 0.000 0.441 134 L N 5.794 126.723 121.223 -0.490 0.000 2.325 134 L HA 0.879 5.219 4.340 0.000 0.000 0.281 134 L C -1.582 175.257 176.870 -0.052 0.000 1.004 134 L CA -0.285 54.217 54.840 -0.563 0.000 0.823 134 L CB 0.610 41.962 42.059 -1.178 0.000 1.236 134 L HN 0.801 nan 8.230 nan 0.000 0.415 135 W N 2.545 123.786 121.300 -0.098 0.000 2.961 135 W HA 0.562 5.222 4.660 0.000 0.000 0.368 135 W C 0.211 176.735 176.519 0.008 0.000 1.213 135 W CA -0.448 56.890 57.345 -0.012 0.000 1.173 135 W CB 0.105 29.559 29.460 -0.011 0.000 1.487 135 W HN 0.487 nan 8.180 nan 0.000 0.585 136 T N -0.981 113.630 114.554 0.096 0.000 3.081 136 T HA 0.452 4.803 4.350 0.000 0.000 0.255 136 T C 0.923 175.396 174.700 -0.379 0.000 1.113 136 T CA 0.852 62.904 62.100 -0.080 0.000 1.082 136 T CB -0.709 68.128 68.868 -0.053 0.000 0.939 136 T HN 2.006 nan 8.240 nan 0.000 0.506 137 G N 1.204 109.374 108.800 -1.050 0.000 2.692 137 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 137 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 137 G C -0.608 173.736 174.900 -0.925 0.000 1.243 137 G CA -0.742 43.536 45.100 -1.370 0.000 0.782 137 G HN 0.581 nan 8.290 nan 0.000 0.625 138 I N 1.015 121.044 120.570 -0.902 0.000 2.648 138 I HA 0.241 4.411 4.170 0.000 0.000 0.284 138 I C 1.124 177.078 176.117 -0.271 0.000 1.153 138 I CA 0.229 61.242 61.300 -0.477 0.000 1.426 138 I CB 0.891 38.690 38.000 -0.335 0.000 1.381 138 I HN 0.794 nan 8.210 nan 0.000 0.571 139 K N 3.553 123.849 120.400 -0.173 0.000 4.007 139 K HA -0.144 4.176 4.320 0.000 0.000 0.279 139 K C -2.452 174.078 176.600 -0.116 0.000 0.919 139 K CA 0.022 56.243 56.287 -0.110 0.000 0.800 139 K CB -1.168 31.282 32.500 -0.084 0.000 1.572 139 K HN 0.325 nan 8.250 nan 0.000 0.443 140 P HA 0.275 nan 4.420 nan 0.000 0.276 140 P C -2.502 174.753 177.300 -0.076 0.000 1.244 140 P CA -1.351 61.683 63.100 -0.109 0.000 0.801 140 P CB 0.523 32.158 31.700 -0.108 0.000 1.006 141 P HA 0.302 nan 4.420 nan 0.000 0.282 141 P C -2.504 174.769 177.300 -0.046 0.000 1.249 141 P CA -2.049 61.022 63.100 -0.049 0.000 0.806 141 P CB -0.933 30.742 31.700 -0.042 0.000 0.984 142 P HA -0.119 nan 4.420 nan 0.000 0.252 142 P C 0.123 177.402 177.300 -0.035 0.000 1.136 142 P CA 1.005 64.080 63.100 -0.041 0.000 0.778 142 P CB -0.401 31.278 31.700 -0.036 0.000 0.722 143 N N 1.566 120.245 118.700 -0.036 0.000 2.240 143 N HA 0.122 4.862 4.740 0.000 0.000 0.240 143 N C -0.722 174.778 175.510 -0.018 0.000 1.277 143 N CA -0.396 52.638 53.050 -0.026 0.000 0.873 143 N CB -0.458 38.012 38.487 -0.029 0.000 1.222 143 N HN 0.357 nan 8.380 nan 0.000 0.507 144 C N -1.753 117.535 119.300 -0.020 0.000 3.284 144 C HA 0.609 5.069 4.460 0.000 0.000 0.338 144 C C -1.449 173.534 174.990 -0.011 0.000 1.237 144 C CA -1.042 57.971 59.018 -0.008 0.000 1.276 144 C CB 1.135 28.873 27.740 -0.003 0.000 1.601 144 C HN 0.246 nan 8.230 nan 0.000 0.494 145 Q N 1.291 121.093 119.800 0.003 0.000 2.325 145 Q HA 0.565 4.905 4.340 0.000 0.000 0.262 145 Q C 0.273 176.279 176.000 0.010 0.000 0.968 145 Q CA -0.420 55.384 55.803 0.002 0.000 0.877 145 Q CB 2.100 30.844 28.738 0.009 0.000 1.253 145 Q HN 0.751 nan 8.270 nan 0.000 0.448 146 I N 0.904 121.472 120.570 -0.004 0.000 2.726 146 I HA 0.000 4.170 4.170 0.000 0.000 0.243 146 I C 0.430 176.552 176.117 0.008 0.000 1.082 146 I CA 0.166 61.467 61.300 0.002 0.000 1.447 146 I CB 0.348 38.330 38.000 -0.030 0.000 1.250 146 I HN 0.307 nan 8.210 nan 0.000 0.453 147 V N 2.887 122.797 119.914 -0.006 0.000 2.540 147 V HA 0.110 4.230 4.120 0.000 0.000 0.297 147 V C 0.663 176.762 176.094 0.008 0.000 1.024 147 V CA -0.193 62.107 62.300 -0.001 0.000 1.105 147 V CB -0.684 31.132 31.823 -0.012 0.000 0.938 147 V HN 0.468 nan 8.190 nan 0.000 0.482 148 E N 3.229 123.438 120.200 0.015 0.000 2.413 148 E HA 0.168 4.518 4.350 0.000 0.000 0.263 148 E C 0.760 177.367 176.600 0.012 0.000 1.015 148 E CA 0.227 56.638 56.400 0.019 0.000 0.916 148 E CB -0.348 29.366 29.700 0.023 0.000 0.947 148 E HN 0.969 nan 8.360 nan 0.000 0.440 149 N N -0.413 118.295 118.700 0.012 0.000 2.741 149 N HA -0.147 4.593 4.740 0.000 0.000 0.250 149 N C 0.145 175.658 175.510 0.004 0.000 1.115 149 N CA 1.394 54.449 53.050 0.008 0.000 0.724 149 N CB -1.726 36.766 38.487 0.007 0.000 1.090 149 N HN 0.830 nan 8.380 nan 0.000 0.558 150 T N -1.744 112.811 114.554 0.003 0.000 2.828 150 T HA 0.207 4.557 4.350 0.000 0.000 0.290 150 T C 0.901 175.600 174.700 -0.002 0.000 1.019 150 T CA -0.137 61.961 62.100 -0.002 0.000 1.031 150 T CB 0.725 69.590 68.868 -0.006 0.000 1.001 150 T HN 0.050 nan 8.240 nan 0.000 0.531 151 D N 0.560 120.957 120.400 -0.005 0.000 2.369 151 D HA 0.146 4.786 4.640 0.000 0.000 0.231 151 D C 0.850 177.146 176.300 -0.006 0.000 0.967 151 D CA 0.841 54.839 54.000 -0.004 0.000 0.905 151 D CB 0.059 40.856 40.800 -0.005 0.000 1.044 151 D HN 0.727 nan 8.370 nan 0.000 0.487 152 T N -0.300 114.249 114.554 -0.009 0.000 2.940 152 T HA 0.408 4.759 4.350 0.000 0.000 0.288 152 T C 0.096 174.788 174.700 -0.014 0.000 1.033 152 T CA -0.975 61.118 62.100 -0.011 0.000 1.033 152 T CB 1.511 70.371 68.868 -0.014 0.000 1.079 152 T HN -0.261 nan 8.240 nan 0.000 0.496 153 N N 2.537 121.228 118.700 -0.016 0.000 2.412 153 N HA 0.122 4.862 4.740 0.000 0.000 0.254 153 N C 0.290 175.782 175.510 -0.029 0.000 1.232 153 N CA 0.015 53.053 53.050 -0.020 0.000 0.880 153 N CB 0.465 38.939 38.487 -0.021 0.000 1.076 153 N HN 0.863 nan 8.380 nan 0.000 0.458 154 D N -0.946 119.433 120.400 -0.035 0.000 2.527 154 D HA 0.204 4.844 4.640 0.000 0.000 0.224 154 D C 0.246 176.505 176.300 -0.067 0.000 1.217 154 D CA -0.394 53.578 54.000 -0.048 0.000 0.819 154 D CB -0.027 40.746 40.800 -0.046 0.000 1.061 154 D HN 0.414 nan 8.370 nan 0.000 0.515 155 G N -0.102 108.658 108.800 -0.066 0.000 2.682 155 G HA2 0.500 4.460 3.960 0.000 0.000 0.300 155 G HA3 0.500 4.460 3.960 0.000 0.000 0.300 155 G C -1.174 173.678 174.900 -0.079 0.000 1.391 155 G CA -1.015 44.032 45.100 -0.089 0.000 0.990 155 G HN -0.040 nan 8.290 nan 0.000 0.501 156 K N 1.610 121.954 120.400 -0.093 0.000 2.299 156 K HA 0.291 4.611 4.320 0.000 0.000 0.268 156 K C -0.871 175.675 176.600 -0.090 0.000 1.075 156 K CA -0.702 55.538 56.287 -0.079 0.000 0.936 156 K CB 1.896 34.353 32.500 -0.072 0.000 1.228 156 K HN 0.272 nan 8.250 nan 0.000 0.454 157 L N 3.011 124.189 121.223 -0.074 0.000 2.255 157 L HA 0.220 4.560 4.340 0.000 0.000 0.289 157 L C -0.567 176.283 176.870 -0.033 0.000 1.046 157 L CA 0.328 55.127 54.840 -0.069 0.000 0.816 157 L CB 1.151 43.174 42.059 -0.060 0.000 1.197 157 L HN 0.404 nan 8.230 nan 0.000 0.427 158 T N 6.792 121.345 114.554 -0.001 0.000 2.728 158 T HA 0.508 4.858 4.350 0.000 0.000 0.296 158 T C -0.724 174.064 174.700 0.147 0.000 0.940 158 T CA -0.025 62.112 62.100 0.062 0.000 1.013 158 T CB 0.444 69.390 68.868 0.130 0.000 0.912 158 T HN 0.468 nan 8.240 nan 0.000 0.484 159 L N 5.787 127.105 121.223 0.158 0.000 2.439 159 L HA 0.684 5.024 4.340 0.000 0.000 0.270 159 L C -1.307 175.757 176.870 0.323 0.000 0.972 159 L CA -0.694 54.295 54.840 0.250 0.000 0.836 159 L CB 1.724 43.897 42.059 0.190 0.000 1.255 159 L HN 0.390 nan 8.230 nan 0.000 0.404 160 V N 6.319 126.461 119.914 0.381 0.000 2.409 160 V HA 0.526 4.646 4.120 0.000 0.000 0.291 160 V C -0.223 176.004 176.094 0.222 0.000 1.020 160 V CA -0.527 61.977 62.300 0.339 0.000 0.848 160 V CB 1.519 33.507 31.823 0.274 0.000 0.990 160 V HN 0.626 nan 8.190 nan 0.000 0.430 161 L N 5.247 126.586 121.223 0.194 0.000 2.313 161 L HA 0.708 5.048 4.340 0.000 0.000 0.283 161 L C -0.762 176.222 176.870 0.191 0.000 1.013 161 L CA -0.733 54.205 54.840 0.164 0.000 0.816 161 L CB 2.096 44.319 42.059 0.273 0.000 1.236 161 L HN 0.366 nan 8.230 nan 0.000 0.419 162 V N 3.383 123.352 119.914 0.093 0.000 2.487 162 V HA 0.274 4.394 4.120 0.000 0.000 0.298 162 V C 0.008 176.086 176.094 -0.026 0.000 1.028 162 V CA -0.980 61.362 62.300 0.069 0.000 0.860 162 V CB 2.148 33.946 31.823 -0.043 0.000 0.991 162 V HN 0.626 nan 8.190 nan 0.000 0.427 163 K N 3.714 124.053 120.400 -0.102 0.000 2.402 163 K HA 0.175 4.495 4.320 0.000 0.000 0.285 163 K C -0.236 176.269 176.600 -0.158 0.000 1.054 163 K CA 0.146 56.271 56.287 -0.269 0.000 1.001 163 K CB 0.161 32.396 32.500 -0.443 0.000 0.946 163 K HN 0.566 nan 8.250 nan 0.000 0.473 164 N N 2.628 121.246 118.700 -0.138 0.000 2.640 164 N HA 0.202 4.942 4.740 0.000 0.000 0.262 164 N C -0.127 175.333 175.510 -0.084 0.000 1.174 164 N CA 0.658 53.646 53.050 -0.103 0.000 0.791 164 N CB 0.882 39.310 38.487 -0.098 0.000 1.279 164 N HN 0.761 nan 8.380 nan 0.000 0.535 165 G N 2.115 110.867 108.800 -0.079 0.000 2.566 165 G HA2 -0.294 3.666 3.960 0.000 0.000 0.280 165 G HA3 -0.294 3.666 3.960 0.000 0.000 0.280 165 G C 0.958 175.824 174.900 -0.058 0.000 1.225 165 G CA 0.140 45.203 45.100 -0.061 0.000 0.966 165 G HN 0.866 nan 8.290 nan 0.000 0.560 166 G N -0.275 108.503 108.800 -0.036 0.000 2.598 166 G HA2 0.388 4.348 3.960 0.000 0.000 0.215 166 G HA3 0.388 4.348 3.960 0.000 0.000 0.215 166 G C 0.898 175.801 174.900 0.005 0.000 1.131 166 G CA 1.274 46.362 45.100 -0.020 0.000 0.785 166 G HN 0.706 nan 8.290 nan 0.000 0.539 167 L N -0.864 120.357 121.223 -0.004 0.000 2.397 167 L HA 0.672 5.013 4.340 0.000 0.000 0.266 167 L C -0.313 176.538 176.870 -0.031 0.000 1.040 167 L CA -1.167 53.686 54.840 0.022 0.000 0.800 167 L CB 1.791 43.851 42.059 0.002 0.000 1.324 167 L HN -0.234 nan 8.230 nan 0.000 0.469 168 V N -0.095 119.769 119.914 -0.084 0.000 2.769 168 V HA 0.390 4.510 4.120 0.000 0.000 0.312 168 V C -0.833 175.068 176.094 -0.322 0.000 1.061 168 V CA -0.750 61.422 62.300 -0.213 0.000 0.931 168 V CB 2.037 33.695 31.823 -0.276 0.000 1.010 168 V HN 0.617 nan 8.190 nan 0.000 0.433 169 N N 2.237 120.770 118.700 -0.278 0.000 2.425 169 N HA 0.628 5.368 4.740 0.000 0.000 0.268 169 N C 0.002 175.231 175.510 -0.468 0.000 0.991 169 N CA -0.026 52.825 53.050 -0.333 0.000 0.931 169 N CB 1.876 40.236 38.487 -0.212 0.000 1.130 169 N HN 0.924 nan 8.380 nan 0.000 0.493 170 G N 0.864 109.120 108.800 -0.906 0.000 2.379 170 G HA2 0.464 4.424 3.960 0.000 0.000 0.327 170 G HA3 0.464 4.424 3.960 0.000 0.000 0.327 170 G C -1.679 172.797 174.900 -0.706 0.000 1.145 170 G CA -0.250 44.001 45.100 -1.415 0.000 0.905 170 G HN 0.457 nan 8.290 nan 0.000 0.466 171 Y N 2.007 122.155 120.300 -0.253 0.000 2.406 171 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 171 Y C -1.278 174.771 175.900 0.248 0.000 0.975 171 Y CA -1.187 56.977 58.100 0.107 0.000 1.056 171 Y CB 2.342 40.887 38.460 0.142 0.000 1.210 171 Y HN 0.631 nan 8.280 nan 0.000 0.448 172 V N 6.470 126.399 119.914 0.025 0.000 2.752 172 V HA 0.765 4.885 4.120 0.000 0.000 0.302 172 V C -1.621 174.513 176.094 0.066 0.000 1.133 172 V CA 0.319 62.718 62.300 0.165 0.000 0.919 172 V CB 1.734 33.762 31.823 0.342 0.000 1.026 172 V HN 1.022 nan 8.190 nan 0.000 0.429 173 S N 6.720 122.455 115.700 0.058 0.000 2.627 173 S HA 0.935 5.405 4.470 0.000 0.000 0.283 173 S C -1.521 173.038 174.600 -0.068 0.000 1.127 173 S CA -0.810 57.404 58.200 0.024 0.000 0.863 173 S CB 2.072 65.269 63.200 -0.005 0.000 1.121 173 S HN 1.315 nan 8.310 nan 0.000 0.479 174 L N 1.493 122.579 121.223 -0.229 0.000 2.401 174 L HA 0.845 5.185 4.340 0.000 0.000 0.266 174 L C -1.641 175.073 176.870 -0.260 0.000 0.991 174 L CA -0.501 54.125 54.840 -0.358 0.000 0.818 174 L CB 2.098 43.668 42.059 -0.815 0.000 1.321 174 L HN 0.745 nan 8.230 nan 0.000 0.413 175 V N 3.178 122.973 119.914 -0.198 0.000 2.638 175 V HA 0.765 4.885 4.120 0.000 0.000 0.306 175 V C 0.436 176.436 176.094 -0.157 0.000 1.052 175 V CA -0.494 61.717 62.300 -0.148 0.000 0.885 175 V CB 1.637 33.406 31.823 -0.090 0.000 0.999 175 V HN 0.909 nan 8.190 nan 0.000 0.424 176 G N 2.048 110.751 108.800 -0.161 0.000 2.415 176 G HA2 0.489 4.449 3.960 0.000 0.000 0.269 176 G HA3 0.489 4.449 3.960 0.000 0.000 0.269 176 G C 0.378 175.214 174.900 -0.107 0.000 1.209 176 G CA -0.111 44.895 45.100 -0.158 0.000 0.835 176 G HN 0.544 nan 8.290 nan 0.000 0.534 177 V N 1.392 121.250 119.914 -0.093 0.000 2.950 177 V HA 0.087 4.207 4.120 0.000 0.000 0.231 177 V C 1.682 177.740 176.094 -0.060 0.000 1.205 177 V CA 1.065 63.325 62.300 -0.067 0.000 1.239 177 V CB -0.423 31.365 31.823 -0.058 0.000 1.050 177 V HN 0.833 nan 8.190 nan 0.000 0.498 178 S N 1.066 116.729 115.700 -0.061 0.000 2.560 178 S HA -0.007 4.463 4.470 0.000 0.000 0.284 178 S C 0.671 175.237 174.600 -0.056 0.000 1.327 178 S CA -0.129 58.040 58.200 -0.051 0.000 1.055 178 S CB 0.613 63.785 63.200 -0.046 0.000 0.868 178 S HN 0.387 nan 8.310 nan 0.000 0.506 179 D N 2.192 122.567 120.400 -0.042 0.000 2.149 179 D HA -0.113 4.527 4.640 0.000 0.000 0.198 179 D C 2.268 178.541 176.300 -0.046 0.000 0.990 179 D CA 2.032 56.009 54.000 -0.039 0.000 0.839 179 D CB -0.847 39.938 40.800 -0.026 0.000 0.948 179 D HN 0.914 nan 8.370 nan 0.000 0.460 180 T N -1.735 112.793 114.554 -0.043 0.000 2.788 180 T HA -0.115 4.235 4.350 0.000 0.000 0.268 180 T C 2.150 176.810 174.700 -0.067 0.000 1.044 180 T CA 0.981 63.055 62.100 -0.043 0.000 1.139 180 T CB -0.651 68.198 68.868 -0.033 0.000 0.867 180 T HN -0.009 nan 8.240 nan 0.000 0.454 181 V N 2.607 122.468 119.914 -0.089 0.000 2.407 181 V HA -0.063 4.057 4.120 0.000 0.000 0.245 181 V C 2.469 178.443 176.094 -0.199 0.000 1.041 181 V CA 1.571 63.786 62.300 -0.141 0.000 1.040 181 V CB -0.616 31.119 31.823 -0.146 0.000 0.671 181 V HN 0.531 nan 8.190 nan 0.000 0.455 182 N N -0.123 118.484 118.700 -0.154 0.000 2.550 182 N HA -0.099 4.641 4.740 0.000 0.000 0.186 182 N C 1.628 177.069 175.510 -0.113 0.000 1.110 182 N CA 0.676 53.632 53.050 -0.156 0.000 0.912 182 N CB -0.004 38.430 38.487 -0.088 0.000 0.968 182 N HN 0.596 nan 8.380 nan 0.000 0.448 183 Q N -0.248 119.500 119.800 -0.087 0.000 2.392 183 Q HA 0.230 4.570 4.340 0.000 0.000 0.203 183 Q C 1.751 177.734 176.000 -0.028 0.000 0.917 183 Q CA -0.033 55.747 55.803 -0.038 0.000 0.939 183 Q CB 0.235 28.959 28.738 -0.023 0.000 1.063 183 Q HN 0.382 nan 8.270 nan 0.000 0.516 184 M N -0.291 119.256 119.600 -0.089 0.000 2.149 184 M HA -0.133 4.347 4.480 0.000 0.000 0.261 184 M C 0.544 176.947 176.300 0.173 0.000 1.064 184 M CA 1.291 56.576 55.300 -0.025 0.000 1.102 184 M CB -0.059 32.460 32.600 -0.134 0.000 1.369 184 M HN 0.118 nan 8.290 nan 0.000 0.408 185 F N 0.591 120.466 119.950 -0.125 0.000 2.696 185 F HA 0.092 4.619 4.527 0.000 0.000 0.296 185 F C 2.015 177.769 175.800 -0.078 0.000 1.181 185 F CA 0.354 58.257 58.000 -0.161 0.000 1.411 185 F CB -1.653 37.133 39.000 -0.357 0.000 1.014 185 F HN 0.198 nan 8.300 nan 0.000 0.512 186 T N -3.712 110.918 114.554 0.126 0.000 3.069 186 T HA 0.153 4.503 4.350 0.000 0.000 0.252 186 T C 0.682 175.411 174.700 0.049 0.000 1.053 186 T CA -0.036 62.109 62.100 0.074 0.000 0.964 186 T CB 0.341 69.239 68.868 0.050 0.000 1.005 186 T HN -0.071 nan 8.240 nan 0.000 0.532 187 Q N 0.950 120.782 119.800 0.054 0.000 2.195 187 Q HA 0.490 4.830 4.340 0.000 0.000 0.250 187 Q C 0.665 176.666 176.000 0.002 0.000 0.988 187 Q CA -0.608 55.212 55.803 0.028 0.000 0.911 187 Q CB 1.699 30.458 28.738 0.035 0.000 1.258 187 Q HN 0.194 nan 8.270 nan 0.000 0.475 188 K N 0.134 120.530 120.400 -0.007 0.000 2.288 188 K HA 0.002 4.322 4.320 0.000 0.000 0.201 188 K C 0.585 177.157 176.600 -0.047 0.000 1.048 188 K CA 0.645 56.916 56.287 -0.027 0.000 0.956 188 K CB 0.320 32.810 32.500 -0.016 0.000 0.746 188 K HN 0.633 nan 8.250 nan 0.000 0.461 189 S N -0.904 114.781 115.700 -0.026 0.000 2.579 189 S HA 0.798 5.268 4.470 0.000 0.000 0.272 189 S C -1.254 173.359 174.600 0.021 0.000 1.141 189 S CA -0.839 57.346 58.200 -0.025 0.000 0.843 189 S CB 2.483 65.675 63.200 -0.013 0.000 1.122 189 S HN 0.075 nan 8.310 nan 0.000 0.468 190 A N 0.890 123.737 122.820 0.045 0.000 2.601 190 A HA 0.869 5.189 4.320 0.000 0.000 0.291 190 A C -0.880 176.774 177.584 0.118 0.000 1.075 190 A CA -0.801 51.301 52.037 0.109 0.000 0.671 190 A CB 1.321 20.454 19.000 0.221 0.000 1.277 190 A HN 1.052 nan 8.150 nan 0.000 0.417 191 T N 0.975 115.598 114.554 0.114 0.000 2.916 191 T HA 0.659 5.009 4.350 0.000 0.000 0.298 191 T C -0.895 173.883 174.700 0.131 0.000 1.031 191 T CA -0.140 62.033 62.100 0.122 0.000 0.993 191 T CB 1.022 69.942 68.868 0.086 0.000 1.045 191 T HN 0.519 nan 8.240 nan 0.000 0.454 192 I N 2.461 123.145 120.570 0.190 0.000 2.466 192 I HA 0.437 4.607 4.170 0.000 0.000 0.289 192 I C -0.461 175.814 176.117 0.264 0.000 1.026 192 I CA -0.650 60.768 61.300 0.197 0.000 1.078 192 I CB 2.274 40.381 38.000 0.179 0.000 1.249 192 I HN 0.474 nan 8.210 nan 0.000 0.429 193 Q N 7.682 127.597 119.800 0.193 0.000 2.414 193 Q HA 0.494 4.834 4.340 0.000 0.000 0.256 193 Q C -1.941 174.159 176.000 0.168 0.000 0.974 193 Q CA -0.551 55.357 55.803 0.175 0.000 0.723 193 Q CB 1.454 30.256 28.738 0.106 0.000 1.281 193 Q HN 0.636 nan 8.270 nan 0.000 0.470 194 L N 4.448 125.815 121.223 0.239 0.000 2.312 194 L HA 0.629 4.969 4.340 0.000 0.000 0.281 194 L C -0.059 176.909 176.870 0.163 0.000 1.070 194 L CA -0.650 54.312 54.840 0.203 0.000 0.805 194 L CB 0.990 43.206 42.059 0.260 0.000 1.174 194 L HN 0.539 nan 8.230 nan 0.000 0.434 195 R N 4.107 124.644 120.500 0.062 0.000 2.532 195 R HA 0.701 5.041 4.340 0.000 0.000 0.297 195 R C -1.648 174.522 176.300 -0.215 0.000 0.984 195 R CA -0.856 55.181 56.100 -0.104 0.000 0.884 195 R CB 1.412 31.592 30.300 -0.201 0.000 1.182 195 R HN 0.497 nan 8.270 nan 0.000 0.442 196 L N 3.045 124.130 121.223 -0.229 0.000 2.307 196 L HA 0.543 4.883 4.340 0.000 0.000 0.284 196 L C -0.962 175.668 176.870 -0.399 0.000 1.023 196 L CA -1.183 53.519 54.840 -0.230 0.000 0.810 196 L CB 0.764 42.824 42.059 0.002 0.000 1.231 196 L HN 0.543 nan 8.230 nan 0.000 0.423 197 Y N 1.920 122.134 120.300 -0.142 0.000 2.446 197 Y HA 0.645 5.195 4.550 0.000 0.000 0.338 197 Y C -0.353 175.402 175.900 -0.243 0.000 1.055 197 Y CA -0.524 57.568 58.100 -0.014 0.000 1.101 197 Y CB 1.847 40.327 38.460 0.033 0.000 1.221 197 Y HN 0.290 nan 8.280 nan 0.000 0.460 198 F N 0.830 120.983 119.950 0.339 0.000 2.593 198 F HA 0.381 4.908 4.527 0.000 0.000 0.320 198 F C -0.143 175.820 175.800 0.271 0.000 1.060 198 F CA -1.122 57.051 58.000 0.289 0.000 0.940 198 F CB 1.511 40.701 39.000 0.317 0.000 1.268 198 F HN 0.524 nan 8.300 nan 0.000 0.475 199 D N -0.954 119.684 120.400 0.397 0.000 2.511 199 D HA 0.180 4.820 4.640 0.000 0.000 0.276 199 D C 1.155 177.642 176.300 0.312 0.000 1.220 199 D CA -0.191 53.963 54.000 0.257 0.000 1.077 199 D CB 0.052 40.951 40.800 0.164 0.000 1.126 199 D HN 0.424 nan 8.370 nan 0.000 0.583 200 S N -0.967 114.848 115.700 0.190 0.000 2.420 200 S HA -0.184 4.286 4.470 0.000 0.000 0.237 200 S C 1.561 176.320 174.600 0.266 0.000 1.023 200 S CA 1.262 59.579 58.200 0.195 0.000 0.991 200 S CB -0.736 62.524 63.200 0.100 0.000 0.792 200 S HN 0.392 nan 8.310 nan 0.000 0.488 201 S N 0.264 116.097 115.700 0.221 0.000 2.548 201 S HA 0.486 4.956 4.470 0.000 0.000 0.215 201 S C 1.412 176.122 174.600 0.182 0.000 0.976 201 S CA 0.273 58.579 58.200 0.177 0.000 0.908 201 S CB 0.250 63.529 63.200 0.132 0.000 0.781 201 S HN 1.116 nan 8.310 nan 0.000 0.519 202 G N 2.383 111.340 108.800 0.261 0.000 2.141 202 G HA2 -0.205 3.755 3.960 0.000 0.000 0.231 202 G HA3 -0.205 3.755 3.960 0.000 0.000 0.231 202 G C -0.332 174.813 174.900 0.408 0.000 0.984 202 G CA -0.497 44.734 45.100 0.218 0.000 0.660 202 G HN 0.450 nan 8.290 nan 0.000 0.525 203 N N 0.159 119.073 118.700 0.357 0.000 2.524 203 N HA 0.458 5.198 4.740 0.000 0.000 0.283 203 N C 0.231 175.893 175.510 0.253 0.000 1.142 203 N CA -0.599 52.627 53.050 0.293 0.000 0.984 203 N CB 1.753 40.338 38.487 0.164 0.000 1.155 203 N HN 0.251 nan 8.380 nan 0.000 0.467 204 L N 1.661 122.934 121.223 0.085 0.000 2.499 204 L HA 0.049 4.389 4.340 0.000 0.000 0.273 204 L C -0.007 176.804 176.870 -0.100 0.000 1.195 204 L CA 0.362 55.063 54.840 -0.232 0.000 0.882 204 L CB 0.011 41.964 42.059 -0.176 0.000 1.133 204 L HN 0.390 nan 8.230 nan 0.000 0.483 205 L N 6.152 127.303 121.223 -0.121 0.000 2.399 205 L HA 0.071 4.411 4.340 0.000 0.000 0.257 205 L C 1.621 178.483 176.870 -0.013 0.000 1.236 205 L CA -0.086 54.744 54.840 -0.017 0.000 1.144 205 L CB -0.313 41.766 42.059 0.033 0.000 1.379 205 L HN 0.860 nan 8.230 nan 0.000 0.414 206 T N -0.328 114.216 114.554 -0.016 0.000 2.822 206 T HA -0.205 4.145 4.350 0.000 0.000 0.270 206 T C 1.336 176.043 174.700 0.011 0.000 1.064 206 T CA 1.780 63.876 62.100 -0.007 0.000 1.131 206 T CB 0.032 68.899 68.868 -0.002 0.000 0.858 206 T HN 0.484 nan 8.240 nan 0.000 0.483 207 D N 0.226 120.634 120.400 0.013 0.000 2.183 207 D HA 0.042 4.682 4.640 0.000 0.000 0.205 207 D C 2.136 178.451 176.300 0.024 0.000 0.962 207 D CA 0.847 54.855 54.000 0.014 0.000 0.849 207 D CB -0.034 40.768 40.800 0.003 0.000 0.978 207 D HN 0.568 nan 8.370 nan 0.000 0.488 208 E N -0.072 120.147 120.200 0.031 0.000 2.299 208 E HA 0.070 4.420 4.350 0.000 0.000 0.193 208 E C 0.327 177.040 176.600 0.189 0.000 0.998 208 E CA 0.189 56.612 56.400 0.038 0.000 0.851 208 E CB 0.434 30.085 29.700 -0.082 0.000 0.795 208 E HN -0.031 nan 8.360 nan 0.000 0.492 209 S N 0.387 116.199 115.700 0.188 0.000 2.646 209 S HA 0.176 4.646 4.470 0.000 0.000 0.276 209 S C 0.481 175.140 174.600 0.099 0.000 1.222 209 S CA -0.667 57.645 58.200 0.186 0.000 1.014 209 S CB 1.201 64.438 63.200 0.063 0.000 0.991 209 S HN 0.108 nan 8.310 nan 0.000 0.533 210 N N -0.012 118.737 118.700 0.081 0.000 2.396 210 N HA 0.036 4.776 4.740 0.000 0.000 0.180 210 N C 0.018 175.553 175.510 0.042 0.000 1.028 210 N CA 0.267 53.356 53.050 0.064 0.000 0.893 210 N CB -0.075 38.457 38.487 0.074 0.000 0.967 210 N HN 0.375 nan 8.380 nan 0.000 0.440 211 L N 1.122 122.365 121.223 0.033 0.000 2.281 211 L HA 0.196 4.536 4.340 0.000 0.000 0.285 211 L C 0.262 177.136 176.870 0.007 0.000 1.074 211 L CA 0.177 55.029 54.840 0.019 0.000 0.817 211 L CB 0.834 42.907 42.059 0.023 0.000 1.168 211 L HN -0.122 nan 8.230 nan 0.000 0.434 212 K N 6.256 126.659 120.400 0.005 0.000 2.373 212 K HA 0.415 4.735 4.320 0.000 0.000 0.202 212 K C -0.590 176.010 176.600 0.001 0.000 1.025 212 K CA 0.267 56.556 56.287 0.003 0.000 1.115 212 K CB 0.187 32.689 32.500 0.003 0.000 0.858 212 K HN 0.540 nan 8.250 nan 0.000 0.525 213 I N 1.984 122.555 120.570 0.001 0.000 2.533 213 I HA 0.251 4.421 4.170 0.000 0.000 0.290 213 I C -2.468 173.658 176.117 0.015 0.000 1.056 213 I CA -2.428 58.875 61.300 0.005 0.000 1.057 213 I CB 2.322 40.321 38.000 -0.002 0.000 1.240 213 I HN -0.228 nan 8.210 nan 0.000 0.423 214 P HA 0.143 nan 4.420 nan 0.000 0.271 214 P C -0.834 176.506 177.300 0.068 0.000 1.238 214 P CA -0.145 62.980 63.100 0.042 0.000 0.794 214 P CB 0.508 32.235 31.700 0.044 0.000 0.959 215 L N 0.863 122.149 121.223 0.105 0.000 2.357 215 L HA 0.441 4.781 4.340 0.000 0.000 0.273 215 L C 0.888 177.824 176.870 0.110 0.000 1.080 215 L CA -0.518 54.401 54.840 0.132 0.000 0.803 215 L CB 0.743 42.908 42.059 0.177 0.000 1.174 215 L HN 0.421 nan 8.230 nan 0.000 0.443 216 K N 1.165 121.658 120.400 0.156 0.000 2.340 216 K HA 0.494 4.814 4.320 0.000 0.000 0.244 216 K C -1.006 175.660 176.600 0.110 0.000 0.973 216 K CA -0.938 55.429 56.287 0.134 0.000 0.828 216 K CB 1.691 34.289 32.500 0.163 0.000 1.226 216 K HN 0.424 nan 8.250 nan 0.000 0.437 217 N N 0.922 119.623 118.700 0.000 0.000 2.445 217 N HA 0.017 4.757 4.740 0.000 0.000 0.264 217 N C 0.219 175.665 175.510 -0.107 0.000 1.227 217 N CA -0.429 52.544 53.050 -0.128 0.000 0.963 217 N CB 1.194 39.620 38.487 -0.102 0.000 1.188 217 N HN 0.609 nan 8.380 nan 0.000 0.491 218 K N 0.539 120.740 120.400 -0.332 0.000 2.296 218 K HA -0.023 4.297 4.320 0.000 0.000 0.200 218 K C 1.105 177.652 176.600 -0.088 0.000 1.048 218 K CA 0.132 56.235 56.287 -0.307 0.000 0.966 218 K CB 0.005 32.102 32.500 -0.673 0.000 0.754 218 K HN 0.435 nan 8.250 nan 0.000 0.466 230 S N 1.821 117.588 115.700 0.111 0.000 4.175 230 S HA 0.177 4.647 4.470 0.000 0.000 0.193 230 S C 1.187 175.879 174.600 0.154 0.000 1.373 230 S CA -0.054 58.246 58.200 0.167 0.000 0.908 230 S CB 0.368 63.587 63.200 0.032 0.000 1.547 230 S HN 0.645 nan 8.310 nan 0.000 0.440 231 K N 1.820 122.286 120.400 0.110 0.000 2.276 231 K HA 0.228 4.548 4.320 0.000 0.000 0.198 231 K C 2.035 178.601 176.600 -0.057 0.000 1.052 231 K CA 0.621 56.899 56.287 -0.016 0.000 0.984 231 K CB -0.192 32.321 32.500 0.022 0.000 0.836 231 K HN 0.425 nan 8.250 nan 0.000 0.490 232 A N 0.527 123.353 122.820 0.010 0.000 2.084 232 A HA -0.112 4.208 4.320 0.000 0.000 0.221 232 A C 1.438 178.906 177.584 -0.192 0.000 1.161 232 A CA 1.120 53.086 52.037 -0.118 0.000 0.653 232 A CB -0.685 18.193 19.000 -0.202 0.000 0.802 232 A HN 0.386 nan 8.150 nan 0.000 0.457 233 F N -0.856 119.033 119.950 -0.102 0.000 2.743 233 F HA 0.160 4.687 4.527 0.000 0.000 0.297 233 F C 1.216 176.954 175.800 -0.104 0.000 1.131 233 F CA 0.067 58.033 58.000 -0.057 0.000 1.426 233 F CB -0.194 38.779 39.000 -0.046 0.000 1.116 233 F HN 0.052 nan 8.300 nan 0.000 0.583 234 M N 1.099 120.585 119.600 -0.191 0.000 2.232 234 M HA 0.150 4.630 4.480 0.000 0.000 0.321 234 M C -2.320 173.785 176.300 -0.325 0.000 1.101 234 M CA -2.286 52.718 55.300 -0.492 0.000 1.181 234 M CB -0.532 31.313 32.600 -1.259 0.000 1.432 234 M HN -0.263 nan 8.290 nan 0.000 0.457 235 P HA 0.127 nan 4.420 nan 0.000 0.287 235 P C -0.380 176.925 177.300 0.008 0.000 1.281 235 P CA -0.345 62.503 63.100 -0.420 0.000 0.781 235 P CB 0.556 31.887 31.700 -0.615 0.000 0.903 236 S N 2.453 118.177 115.700 0.039 0.000 2.702 236 S HA -0.046 4.424 4.470 0.000 0.000 0.314 236 S C 1.178 175.815 174.600 0.062 0.000 1.244 236 S CA 0.402 58.626 58.200 0.040 0.000 1.058 236 S CB -0.429 62.727 63.200 -0.074 0.000 0.783 236 S HN 0.435 nan 8.310 nan 0.000 0.503 237 T N 4.551 119.183 114.554 0.130 0.000 3.055 237 T HA -0.042 4.308 4.350 0.000 0.000 0.265 237 T C 1.824 176.541 174.700 0.027 0.000 1.111 237 T CA 1.413 63.578 62.100 0.108 0.000 1.118 237 T CB -0.221 68.726 68.868 0.131 0.000 0.909 237 T HN 0.769 nan 8.240 nan 0.000 0.501 238 T N 1.580 116.123 114.554 -0.019 0.000 2.894 238 T HA 0.190 4.540 4.350 0.000 0.000 0.258 238 T C 2.478 177.094 174.700 -0.140 0.000 1.043 238 T CA 0.779 62.846 62.100 -0.055 0.000 1.141 238 T CB -0.322 68.517 68.868 -0.049 0.000 0.873 238 T HN 0.404 nan 8.240 nan 0.000 0.449 239 A N 0.958 123.611 122.820 -0.278 0.000 1.874 239 A HA 0.134 4.454 4.320 0.000 0.000 0.214 239 A C 0.354 177.542 177.584 -0.661 0.000 1.189 239 A CA 0.684 52.369 52.037 -0.586 0.000 0.615 239 A CB -0.422 18.000 19.000 -0.963 0.000 0.830 239 A HN 0.576 nan 8.150 nan 0.000 0.443 240 Y N -0.176 120.082 120.300 -0.069 0.000 2.787 240 Y HA 0.430 4.980 4.550 0.000 0.000 0.352 240 Y C -2.814 172.986 175.900 -0.166 0.000 1.027 240 Y CA -3.717 54.308 58.100 -0.126 0.000 1.219 240 Y CB 0.055 38.404 38.460 -0.186 0.000 1.110 240 Y HN 0.122 nan 8.280 nan 0.000 0.614 241 P HA 0.074 nan 4.420 nan 0.000 0.273 241 P C -0.385 176.864 177.300 -0.085 0.000 1.250 241 P CA -0.070 63.029 63.100 -0.002 0.000 0.793 241 P CB 0.837 32.554 31.700 0.028 0.000 1.011 242 F N 0.058 120.010 119.950 0.003 0.000 2.378 242 F HA 0.345 4.872 4.527 0.000 0.000 0.325 242 F C 1.014 176.820 175.800 0.009 0.000 1.097 242 F CA 0.261 58.263 58.000 0.003 0.000 1.079 242 F CB 0.715 39.707 39.000 -0.013 0.000 1.240 242 F HN 0.201 nan 8.300 nan 0.000 0.519 243 N N -0.374 118.448 118.700 0.203 0.000 2.314 243 N HA 0.266 5.006 4.740 0.000 0.000 0.294 243 N C -0.014 175.559 175.510 0.105 0.000 1.029 243 N CA -0.322 52.799 53.050 0.118 0.000 0.845 243 N CB 1.848 40.382 38.487 0.078 0.000 1.321 243 N HN 0.500 nan 8.380 nan 0.000 0.481 244 T N -0.487 114.111 114.554 0.074 0.000 2.896 244 T HA -0.083 4.267 4.350 0.000 0.000 0.263 244 T C 1.536 176.263 174.700 0.046 0.000 1.050 244 T CA 1.454 63.585 62.100 0.052 0.000 1.140 244 T CB -0.001 68.889 68.868 0.036 0.000 0.877 244 T HN 0.696 nan 8.240 nan 0.000 0.457 245 T N 0.338 114.919 114.554 0.045 0.000 3.244 245 T HA 0.460 4.811 4.350 0.000 0.000 0.186 245 T C 0.927 175.653 174.700 0.043 0.000 0.768 245 T CA 0.524 62.647 62.100 0.038 0.000 2.211 245 T CB -0.899 67.988 68.868 0.032 0.000 2.114 245 T HN 0.358 nan 8.240 nan 0.000 0.420 246 T N 1.142 115.722 114.554 0.044 0.000 2.807 246 T HA 0.572 4.922 4.350 0.000 0.000 0.279 246 T C -0.088 174.649 174.700 0.062 0.000 0.993 246 T CA -0.949 61.179 62.100 0.048 0.000 0.970 246 T CB 0.579 69.469 68.868 0.035 0.000 0.950 246 T HN 0.379 nan 8.240 nan 0.000 0.441 247 R N 3.199 123.748 120.500 0.081 0.000 3.924 247 R HA -0.049 4.291 4.340 0.000 0.000 0.279 247 R C -0.438 175.948 176.300 0.143 0.000 0.562 247 R CA -0.194 55.981 56.100 0.125 0.000 1.007 247 R CB -0.356 30.056 30.300 0.186 0.000 0.920 247 R HN 0.676 nan 8.270 nan 0.000 0.332 248 D N 1.300 121.771 120.400 0.119 0.000 2.434 248 D HA -0.022 4.618 4.640 0.000 0.000 0.252 248 D C 0.546 176.954 176.300 0.180 0.000 1.185 248 D CA 0.444 54.510 54.000 0.111 0.000 0.886 248 D CB 0.912 41.759 40.800 0.078 0.000 1.148 248 D HN 0.264 nan 8.370 nan 0.000 0.483 249 S N 2.898 118.671 115.700 0.120 0.000 2.442 249 S HA -0.164 4.306 4.470 0.000 0.000 0.236 249 S C 1.281 175.988 174.600 0.178 0.000 1.007 249 S CA 0.842 59.106 58.200 0.108 0.000 0.965 249 S CB -0.107 63.102 63.200 0.016 0.000 0.773 249 S HN 0.618 nan 8.310 nan 0.000 0.504 250 E N 1.104 121.394 120.200 0.151 0.000 2.516 250 E HA 0.028 4.378 4.350 0.000 0.000 0.199 250 E C 0.799 177.519 176.600 0.200 0.000 1.069 250 E CA 0.226 56.721 56.400 0.157 0.000 0.876 250 E CB -0.070 29.702 29.700 0.120 0.000 0.843 250 E HN 0.332 nan 8.360 nan 0.000 0.530 251 N N -0.307 118.505 118.700 0.187 0.000 2.336 251 N HA 0.027 4.767 4.740 0.000 0.000 0.189 251 N C -0.722 174.681 175.510 -0.178 0.000 1.113 251 N CA 0.310 53.377 53.050 0.028 0.000 0.858 251 N CB 0.318 38.764 38.487 -0.070 0.000 0.970 251 N HN 0.159 nan 8.380 nan 0.000 0.471 252 Y N 0.221 120.437 120.300 -0.139 0.000 2.361 252 Y HA 0.468 5.018 4.550 0.000 0.000 0.332 252 Y C 0.501 176.235 175.900 -0.278 0.000 1.101 252 Y CA -0.797 57.141 58.100 -0.271 0.000 1.137 252 Y CB 1.491 39.823 38.460 -0.214 0.000 1.207 252 Y HN -0.245 nan 8.280 nan 0.000 0.463 253 I N 2.999 123.398 120.570 -0.286 0.000 2.412 253 I HA 0.360 4.530 4.170 0.000 0.000 0.296 253 I C -0.776 175.145 176.117 -0.326 0.000 0.987 253 I CA -0.643 60.551 61.300 -0.177 0.000 1.180 253 I CB 1.394 39.313 38.000 -0.134 0.000 1.340 253 I HN 0.636 nan 8.210 nan 0.000 0.455 254 H N 2.451 121.547 119.070 0.044 0.000 2.747 254 H HA 0.848 5.404 4.556 0.000 0.000 0.371 254 H C 0.058 175.385 175.328 -0.001 0.000 1.161 254 H CA -0.436 55.597 56.048 -0.025 0.000 1.167 254 H CB 2.287 32.029 29.762 -0.034 0.000 1.732 254 H HN 0.811 nan 8.280 nan 0.000 0.544 255 G N 0.285 109.061 108.800 -0.040 0.000 2.427 255 G HA2 0.435 4.395 3.960 0.000 0.000 0.306 255 G HA3 0.435 4.395 3.960 0.000 0.000 0.306 255 G C -1.827 172.891 174.900 -0.304 0.000 1.280 255 G CA -0.709 44.330 45.100 -0.102 0.000 0.837 255 G HN 0.521 nan 8.290 nan 0.000 0.482 256 I N 0.975 121.376 120.570 -0.282 0.000 2.534 256 I HA 0.357 4.527 4.170 0.000 0.000 0.286 256 I C 0.379 176.209 176.117 -0.479 0.000 1.094 256 I CA -0.797 60.277 61.300 -0.378 0.000 1.055 256 I CB 1.680 39.507 38.000 -0.289 0.000 1.225 256 I HN 0.910 nan 8.210 nan 0.000 0.435 257 C N 3.909 122.906 119.300 -0.505 0.000 2.547 257 C HA 0.775 5.235 4.460 0.000 0.000 0.411 257 C C -0.657 173.958 174.990 -0.625 0.000 1.424 257 C CA -0.731 58.058 59.018 -0.383 0.000 1.848 257 C CB 1.014 28.750 27.740 -0.007 0.000 2.062 257 C HN 0.629 nan 8.230 nan 0.000 0.504 258 Y N -1.414 118.941 120.300 0.092 0.000 2.545 258 Y HA 0.575 5.125 4.550 0.000 0.000 0.348 258 Y C -0.633 175.354 175.900 0.145 0.000 1.002 258 Y CA -0.676 57.480 58.100 0.093 0.000 1.039 258 Y CB 1.439 39.927 38.460 0.047 0.000 1.271 258 Y HN 0.822 nan 8.280 nan 0.000 0.467 259 Y N 2.701 123.108 120.300 0.178 0.000 2.364 259 Y HA 0.633 5.183 4.550 0.000 0.000 0.340 259 Y C -1.071 174.885 175.900 0.092 0.000 0.975 259 Y CA -1.461 56.720 58.100 0.135 0.000 1.089 259 Y CB 1.148 39.700 38.460 0.152 0.000 1.192 259 Y HN 0.605 nan 8.280 nan 0.000 0.454 260 M N 6.320 125.548 119.600 -0.621 0.000 2.108 260 M HA 0.224 4.704 4.480 0.000 0.000 0.354 260 M C 0.314 176.092 176.300 -0.869 0.000 1.229 260 M CA -0.678 54.294 55.300 -0.548 0.000 1.081 260 M CB 1.133 33.541 32.600 -0.320 0.000 1.606 260 M HN 0.850 nan 8.290 nan 0.000 0.467 261 T N -0.364 113.899 114.554 -0.485 0.000 2.855 261 T HA 0.081 4.431 4.350 0.000 0.000 0.314 261 T C 1.262 175.798 174.700 -0.273 0.000 1.077 261 T CA -0.161 61.769 62.100 -0.284 0.000 1.095 261 T CB 0.795 69.434 68.868 -0.382 0.000 0.987 261 T HN 0.795 nan 8.240 nan 0.000 0.546 262 S N 1.910 117.595 115.700 -0.024 0.000 2.387 262 S HA -0.126 4.345 4.470 0.000 0.000 0.226 262 S C 1.859 176.489 174.600 0.049 0.000 1.026 262 S CA 1.033 59.264 58.200 0.052 0.000 0.972 262 S CB -1.079 62.236 63.200 0.192 0.000 0.814 262 S HN 0.964 nan 8.310 nan 0.000 0.477 263 Y N 2.749 123.061 120.300 0.021 0.000 2.201 263 Y HA 0.263 4.814 4.550 0.000 0.000 0.292 263 Y C 1.803 177.705 175.900 0.003 0.000 1.119 263 Y CA 0.752 58.860 58.100 0.014 0.000 1.127 263 Y CB -0.599 37.875 38.460 0.023 0.000 1.019 263 Y HN 0.406 nan 8.280 nan 0.000 0.514 264 D N -1.825 118.290 120.400 -0.475 0.000 2.469 264 D HA 0.099 4.739 4.640 0.000 0.000 0.213 264 D C 0.636 176.784 176.300 -0.253 0.000 1.135 264 D CA -0.203 53.649 54.000 -0.247 0.000 0.834 264 D CB 0.102 40.820 40.800 -0.136 0.000 1.009 264 D HN 0.103 nan 8.370 nan 0.000 0.507 265 R N -0.019 120.290 120.500 -0.318 0.000 3.994 265 R HA -0.153 4.187 4.340 0.000 0.000 0.403 265 R C 0.167 176.340 176.300 -0.211 0.000 1.126 265 R CA 0.973 56.932 56.100 -0.234 0.000 1.143 265 R CB -3.321 26.890 30.300 -0.148 0.000 1.695 265 R HN 0.576 nan 8.270 nan 0.000 0.555 266 S N 0.387 115.947 115.700 -0.234 0.000 2.560 266 S HA 0.273 4.743 4.470 0.000 0.000 0.276 266 S C 0.594 175.125 174.600 -0.113 0.000 1.350 266 S CA -0.541 57.570 58.200 -0.149 0.000 1.024 266 S CB 0.917 64.042 63.200 -0.124 0.000 0.864 266 S HN 0.165 nan 8.310 nan 0.000 0.536 267 L N 1.789 122.974 121.223 -0.064 0.000 2.334 267 L HA 0.568 4.908 4.340 0.000 0.000 0.277 267 L C -0.378 176.542 176.870 0.084 0.000 1.075 267 L CA -0.186 54.648 54.840 -0.010 0.000 0.804 267 L CB 1.545 43.553 42.059 -0.086 0.000 1.174 267 L HN 0.678 nan 8.230 nan 0.000 0.438 268 V N 3.621 123.647 119.914 0.187 0.000 2.482 268 V HA 0.375 4.495 4.120 0.000 0.000 0.295 268 V C -2.373 173.841 176.094 0.200 0.000 1.026 268 V CA -1.718 60.685 62.300 0.172 0.000 0.856 268 V CB 1.676 33.588 31.823 0.148 0.000 1.001 268 V HN 0.607 nan 8.190 nan 0.000 0.424 269 P HA 0.229 nan 4.420 nan 0.000 0.266 269 P C -0.693 176.545 177.300 -0.105 0.000 1.215 269 P CA 0.289 63.390 63.100 0.001 0.000 0.763 269 P CB 0.422 32.143 31.700 0.035 0.000 0.806 270 L N 4.115 125.228 121.223 -0.183 0.000 2.307 270 L HA 0.363 4.703 4.340 0.000 0.000 0.284 270 L C 0.379 177.164 176.870 -0.142 0.000 1.023 270 L CA -0.785 54.002 54.840 -0.088 0.000 0.810 270 L CB 1.253 43.353 42.059 0.069 0.000 1.231 270 L HN 0.201 nan 8.230 nan 0.000 0.423 271 N N 3.299 121.942 118.700 -0.097 0.000 2.415 271 N HA 0.306 5.046 4.740 0.000 0.000 0.246 271 N C -0.615 174.778 175.510 -0.195 0.000 1.078 271 N CA -0.212 52.754 53.050 -0.140 0.000 0.942 271 N CB 0.877 39.312 38.487 -0.086 0.000 1.140 271 N HN 0.365 nan 8.380 nan 0.000 0.501 272 I N 1.669 122.008 120.570 -0.386 0.000 2.385 272 I HA 0.477 4.647 4.170 0.000 0.000 0.294 272 I C -0.459 175.343 176.117 -0.526 0.000 0.988 272 I CA -0.336 60.579 61.300 -0.642 0.000 1.265 272 I CB 0.791 38.164 38.000 -1.044 0.000 1.388 272 I HN 0.505 nan 8.210 nan 0.000 0.480 273 S N 7.295 122.713 115.700 -0.470 0.000 2.619 273 S HA 0.672 5.142 4.470 0.000 0.000 0.280 273 S C -0.829 173.488 174.600 -0.472 0.000 1.150 273 S CA -0.764 57.185 58.200 -0.418 0.000 0.978 273 S CB 0.808 63.867 63.200 -0.235 0.000 1.041 273 S HN 0.494 nan 8.310 nan 0.000 0.485 274 I N 3.573 123.822 120.570 -0.535 0.000 2.330 274 I HA 0.368 4.538 4.170 0.000 0.000 0.289 274 I C -0.155 175.558 176.117 -0.673 0.000 1.001 274 I CA -0.537 60.359 61.300 -0.673 0.000 1.193 274 I CB 1.662 39.175 38.000 -0.812 0.000 1.345 274 I HN 0.586 nan 8.210 nan 0.000 0.461 275 M N 7.500 126.672 119.600 -0.713 0.000 2.113 275 M HA 0.468 4.948 4.480 0.000 0.000 0.352 275 M C -1.318 174.582 176.300 -0.666 0.000 1.170 275 M CA -0.591 54.202 55.300 -0.846 0.000 1.053 275 M CB 0.972 33.012 32.600 -0.933 0.000 1.601 275 M HN 0.494 nan 8.290 nan 0.000 0.459 276 L N 6.285 127.120 121.223 -0.646 0.000 2.264 276 L HA 0.359 4.699 4.340 0.000 0.000 0.289 276 L C 0.576 177.159 176.870 -0.478 0.000 1.044 276 L CA -0.675 53.829 54.840 -0.560 0.000 0.807 276 L CB 0.787 42.398 42.059 -0.748 0.000 1.192 276 L HN 0.912 nan 8.230 nan 0.000 0.425 277 N N 1.637 120.059 118.700 -0.464 0.000 1.194 277 N HA -0.429 4.311 4.740 0.000 0.000 0.131 277 N C 1.201 176.253 175.510 -0.762 0.000 0.688 277 N CA 1.495 54.051 53.050 -0.824 0.000 0.927 277 N CB -0.908 36.934 38.487 -1.074 0.000 1.224 277 N HN 0.896 nan 8.380 nan 0.000 0.529 278 S N -1.424 113.764 115.700 -0.855 0.000 1.552 278 S HA -0.274 4.196 4.470 0.000 0.000 0.237 278 S C -0.424 174.124 174.600 -0.086 0.000 0.756 278 S CA 2.007 59.996 58.200 -0.351 0.000 1.349 278 S CB -0.632 62.427 63.200 -0.236 0.000 1.675 278 S HN 0.678 nan 8.310 nan 0.000 0.517 279 R N 1.916 122.420 120.500 0.005 0.000 2.451 279 R HA 0.532 4.872 4.340 0.000 0.000 0.307 279 R C -0.295 176.283 176.300 0.464 0.000 0.965 279 R CA 0.163 56.409 56.100 0.243 0.000 0.865 279 R CB 1.209 31.594 30.300 0.141 0.000 1.174 279 R HN 0.527 nan 8.270 nan 0.000 0.455 280 T N 1.615 116.453 114.554 0.473 0.000 2.929 280 T HA 0.583 4.933 4.350 0.000 0.000 0.284 280 T C 1.086 175.817 174.700 0.052 0.000 1.014 280 T CA -0.635 61.611 62.100 0.243 0.000 1.051 280 T CB 0.611 69.396 68.868 -0.138 0.000 1.028 280 T HN 0.636 nan 8.240 nan 0.000 0.485 281 I N 0.884 121.393 120.570 -0.102 0.000 4.102 281 I HA 0.526 4.696 4.170 0.000 0.000 0.325 281 I C 0.159 176.169 176.117 -0.178 0.000 1.471 281 I CA -0.683 60.531 61.300 -0.143 0.000 1.133 281 I CB 0.475 38.364 38.000 -0.186 0.000 1.184 281 I HN 0.445 nan 8.210 nan 0.000 0.451 282 S N 0.295 115.886 115.700 -0.182 0.000 2.567 282 S HA 0.292 4.762 4.470 0.000 0.000 0.270 282 S C 0.786 175.307 174.600 -0.133 0.000 1.152 282 S CA 0.138 58.247 58.200 -0.152 0.000 0.835 282 S CB 1.415 64.510 63.200 -0.176 0.000 1.115 282 S HN 0.319 nan 8.310 nan 0.000 0.459 283 S N 2.613 118.252 115.700 -0.102 0.000 2.442 283 S HA -0.084 4.386 4.470 0.000 0.000 0.236 283 S C 1.196 175.742 174.600 -0.090 0.000 1.007 283 S CA 1.113 59.257 58.200 -0.093 0.000 0.965 283 S CB -0.554 62.606 63.200 -0.067 0.000 0.773 283 S HN 0.672 nan 8.310 nan 0.000 0.504 284 N N 1.454 120.107 118.700 -0.079 0.000 2.300 284 N HA 0.097 4.837 4.740 0.000 0.000 0.179 284 N C 0.235 175.721 175.510 -0.039 0.000 1.016 284 N CA 0.385 53.407 53.050 -0.048 0.000 0.876 284 N CB -0.482 37.986 38.487 -0.031 0.000 0.979 284 N HN 0.303 nan 8.380 nan 0.000 0.432 285 V N 1.284 121.153 119.914 -0.075 0.000 2.599 285 V HA 0.195 4.315 4.120 0.000 0.000 0.300 285 V C 1.104 177.121 176.094 -0.129 0.000 1.034 285 V CA 0.304 62.590 62.300 -0.025 0.000 1.115 285 V CB 1.140 32.943 31.823 -0.034 0.000 0.934 285 V HN 0.253 nan 8.190 nan 0.000 0.485 286 A N 3.828 126.630 122.820 -0.030 0.000 2.340 286 A HA 0.507 4.828 4.320 0.000 0.000 0.213 286 A C 0.024 177.345 177.584 -0.438 0.000 1.299 286 A CA 0.180 52.039 52.037 -0.296 0.000 0.994 286 A CB 0.531 19.415 19.000 -0.192 0.000 1.132 286 A HN 0.689 nan 8.150 nan 0.000 0.519 287 Y N -1.535 119.011 120.300 0.410 0.000 2.581 287 Y HA 0.653 5.203 4.550 0.000 0.000 0.337 287 Y C -0.187 176.041 175.900 0.547 0.000 1.108 287 Y CA -0.677 57.704 58.100 0.468 0.000 1.033 287 Y CB 1.889 40.479 38.460 0.216 0.000 1.318 287 Y HN 0.263 nan 8.280 nan 0.000 0.459 288 A N 2.685 125.790 122.820 0.475 0.000 2.488 288 A HA 0.884 5.204 4.320 0.000 0.000 0.298 288 A C -1.736 175.845 177.584 -0.005 0.000 1.044 288 A CA -0.561 51.624 52.037 0.246 0.000 0.693 288 A CB 1.032 20.153 19.000 0.202 0.000 1.272 288 A HN 0.645 nan 8.150 nan 0.000 0.402 289 I N 1.640 122.194 120.570 -0.026 0.000 2.478 289 I HA 0.389 4.559 4.170 0.000 0.000 0.287 289 I C -0.373 175.553 176.117 -0.318 0.000 1.042 289 I CA -0.257 60.912 61.300 -0.218 0.000 1.067 289 I CB 2.138 40.097 38.000 -0.068 0.000 1.233 289 I HN 0.808 nan 8.210 nan 0.000 0.431 290 Q N 6.969 126.480 119.800 -0.481 0.000 2.363 290 Q HA 0.476 4.816 4.340 0.000 0.000 0.265 290 Q C -1.785 173.934 176.000 -0.469 0.000 1.032 290 Q CA -0.559 55.029 55.803 -0.357 0.000 0.746 290 Q CB 1.147 29.711 28.738 -0.289 0.000 1.237 290 Q HN 0.488 nan 8.270 nan 0.000 0.475 291 F N 2.194 122.012 119.950 -0.220 0.000 2.404 291 F HA 0.326 4.853 4.527 0.000 0.000 0.345 291 F C 0.412 176.012 175.800 -0.333 0.000 1.110 291 F CA -0.427 57.341 58.000 -0.386 0.000 1.130 291 F CB 1.276 40.042 39.000 -0.391 0.000 1.129 291 F HN 0.512 nan 8.300 nan 0.000 0.500 292 E N 4.618 124.632 120.200 -0.310 0.000 2.279 292 E HA 0.162 4.512 4.350 0.000 0.000 0.252 292 E C -1.380 175.086 176.600 -0.223 0.000 0.894 292 E CA -0.540 55.781 56.400 -0.132 0.000 0.785 292 E CB 0.912 30.573 29.700 -0.064 0.000 1.237 292 E HN 0.558 nan 8.360 nan 0.000 0.418 293 W N 2.781 124.092 121.300 0.018 0.000 2.303 293 W HA 0.396 5.056 4.660 0.000 0.000 0.334 293 W C 0.339 176.862 176.519 0.007 0.000 1.197 293 W CA -0.675 56.667 57.345 -0.004 0.000 1.262 293 W CB 1.475 30.950 29.460 0.025 0.000 1.153 293 W HN 0.440 nan 8.180 nan 0.000 0.596 294 N N 2.485 121.304 118.700 0.199 0.000 2.478 294 N HA 0.181 4.921 4.740 0.000 0.000 0.291 294 N C -1.884 173.649 175.510 0.039 0.000 1.090 294 N CA -0.518 52.594 53.050 0.104 0.000 0.911 294 N CB 2.079 40.589 38.487 0.039 0.000 1.546 294 N HN 0.213 nan 8.380 nan 0.000 0.500 295 L N 3.213 124.442 121.223 0.009 0.000 2.334 295 L HA 0.544 4.884 4.340 0.000 0.000 0.277 295 L C -0.297 176.521 176.870 -0.088 0.000 1.075 295 L CA 0.010 54.773 54.840 -0.129 0.000 0.804 295 L CB 0.552 42.418 42.059 -0.321 0.000 1.174 295 L HN 0.687 nan 8.230 nan 0.000 0.438 296 N N 3.855 122.494 118.700 -0.101 0.000 2.932 296 N HA 0.590 5.330 4.740 0.000 0.000 0.242 296 N C -1.725 173.748 175.510 -0.063 0.000 1.351 296 N CA -0.107 52.903 53.050 -0.066 0.000 0.785 296 N CB 0.753 39.213 38.487 -0.044 0.000 1.501 296 N HN 0.876 nan 8.380 nan 0.000 0.584 297 A N 1.388 124.169 122.820 -0.065 0.000 2.387 297 A HA 0.714 5.034 4.320 0.000 0.000 0.298 297 A C 0.932 178.499 177.584 -0.027 0.000 1.165 297 A CA -0.046 51.963 52.037 -0.046 0.000 0.814 297 A CB 0.962 19.928 19.000 -0.057 0.000 1.357 297 A HN 0.570 nan 8.150 nan 0.000 0.443 298 K N -0.131 120.261 120.400 -0.014 0.000 2.148 298 K HA 0.117 4.437 4.320 0.000 0.000 0.204 298 K C 0.548 177.145 176.600 -0.005 0.000 1.050 298 K CA 1.988 58.270 56.287 -0.007 0.000 0.942 298 K CB -0.651 31.849 32.500 0.000 0.000 0.724 298 K HN 0.946 nan 8.250 nan 0.000 0.446 299 E N -0.914 119.285 120.200 -0.003 0.000 2.413 299 E HA 0.401 4.751 4.350 0.000 0.000 0.277 299 E C -0.791 175.808 176.600 -0.000 0.000 0.958 299 E CA -0.527 55.874 56.400 0.002 0.000 0.779 299 E CB 1.479 31.187 29.700 0.013 0.000 1.278 299 E HN 0.103 nan 8.360 nan 0.000 0.456 300 S N 1.203 116.905 115.700 0.003 0.000 2.552 300 S HA 0.080 4.550 4.470 0.000 0.000 0.289 300 S C -1.723 172.902 174.600 0.041 0.000 1.304 300 S CA -0.689 57.513 58.200 0.004 0.000 1.063 300 S CB 0.458 63.669 63.200 0.018 0.000 0.848 300 S HN 0.476 nan 8.310 nan 0.000 0.499 301 P HA 0.043 nan 4.420 nan 0.000 0.217 301 P C 0.151 177.615 177.300 0.273 0.000 1.151 301 P CA 1.225 64.406 63.100 0.135 0.000 0.828 301 P CB 0.153 31.869 31.700 0.028 0.000 0.788 302 E N -1.450 118.872 120.200 0.204 0.000 2.263 302 E HA 0.287 4.637 4.350 0.000 0.000 0.264 302 E C 0.499 177.157 176.600 0.096 0.000 0.923 302 E CA -0.211 56.317 56.400 0.212 0.000 0.802 302 E CB 1.595 31.432 29.700 0.229 0.000 1.228 302 E HN -0.047 nan 8.360 nan 0.000 0.417 303 S N 0.264 115.992 115.700 0.047 0.000 2.512 303 S HA 0.158 4.628 4.470 0.000 0.000 0.216 303 S C 0.625 175.235 174.600 0.017 0.000 1.006 303 S CA -0.110 58.093 58.200 0.005 0.000 0.915 303 S CB 0.337 63.507 63.200 -0.050 0.000 0.824 303 S HN 0.363 nan 8.310 nan 0.000 0.497 304 N N 0.429 119.153 118.700 0.041 0.000 3.102 304 N HA 0.476 5.216 4.740 0.000 0.000 0.299 304 N C -1.370 174.172 175.510 0.053 0.000 1.482 304 N CA -0.995 52.077 53.050 0.036 0.000 0.785 304 N CB 1.209 39.712 38.487 0.027 0.000 1.680 304 N HN 0.127 nan 8.380 nan 0.000 0.594 305 I N 1.225 121.816 120.570 0.035 0.000 2.618 305 I HA 0.310 4.480 4.170 0.000 0.000 0.284 305 I C 0.241 176.388 176.117 0.050 0.000 1.146 305 I CA 0.101 61.419 61.300 0.029 0.000 1.425 305 I CB 0.338 38.344 38.000 0.010 0.000 1.383 305 I HN 0.463 nan 8.210 nan 0.000 0.562 306 A N 4.190 127.045 122.820 0.057 0.000 2.488 306 A HA 0.509 4.829 4.320 0.000 0.000 0.298 306 A C -0.200 177.425 177.584 0.067 0.000 1.044 306 A CA -0.637 51.457 52.037 0.095 0.000 0.693 306 A CB 1.061 20.177 19.000 0.193 0.000 1.272 306 A HN 0.644 nan 8.150 nan 0.000 0.402 307 T N 2.633 117.219 114.554 0.052 0.000 2.738 307 T HA 0.151 4.502 4.350 0.000 0.000 0.277 307 T C 0.410 175.147 174.700 0.063 0.000 0.981 307 T CA 0.544 62.655 62.100 0.019 0.000 1.211 307 T CB -0.563 68.311 68.868 0.010 0.000 0.932 307 T HN 0.582 nan 8.240 nan 0.000 0.522 308 L N 5.337 126.532 121.223 -0.047 0.000 2.410 308 L HA 0.391 4.731 4.340 0.000 0.000 0.273 308 L C 0.349 177.203 176.870 -0.026 0.000 1.144 308 L CA -0.074 54.708 54.840 -0.096 0.000 0.863 308 L CB 0.377 42.143 42.059 -0.488 0.000 1.140 308 L HN 0.834 nan 8.230 nan 0.000 0.463 309 T N 0.176 114.822 114.554 0.154 0.000 3.011 309 T HA 0.389 4.739 4.350 0.000 0.000 0.303 309 T C -0.239 174.532 174.700 0.118 0.000 0.997 309 T CA -0.495 61.636 62.100 0.052 0.000 1.007 309 T CB 1.361 70.243 68.868 0.024 0.000 1.017 309 T HN 0.656 nan 8.240 nan 0.000 0.443 310 T N 0.789 115.318 114.554 -0.040 0.000 2.799 310 T HA 0.552 4.902 4.350 0.000 0.000 0.286 310 T C 0.564 175.294 174.700 0.050 0.000 0.973 310 T CA -0.535 61.565 62.100 -0.000 0.000 1.035 310 T CB 1.141 69.854 68.868 -0.258 0.000 0.932 310 T HN 0.954 nan 8.240 nan 0.000 0.469 311 S N 4.334 120.102 115.700 0.114 0.000 2.558 311 S HA 0.179 4.649 4.470 0.000 0.000 0.287 311 S C -2.300 172.326 174.600 0.043 0.000 1.321 311 S CA -0.901 57.358 58.200 0.098 0.000 1.048 311 S CB -0.639 62.664 63.200 0.173 0.000 0.844 311 S HN 0.664 nan 8.310 nan 0.000 0.512 312 P HA 0.121 nan 4.420 nan 0.000 0.261 312 P C -1.032 176.003 177.300 -0.441 0.000 1.183 312 P CA 0.224 63.143 63.100 -0.302 0.000 0.761 312 P CB -0.085 31.483 31.700 -0.220 0.000 0.785 313 F N 5.896 125.563 119.950 -0.472 0.000 2.427 313 F HA 0.510 5.037 4.527 0.000 0.000 0.348 313 F C -1.127 174.527 175.800 -0.243 0.000 1.125 313 F CA -1.503 56.243 58.000 -0.423 0.000 0.989 313 F CB 0.395 39.347 39.000 -0.080 0.000 1.165 313 F HN 0.115 nan 8.300 nan 0.000 0.442 314 F N 7.278 126.911 119.950 -0.528 0.000 2.379 314 F HA 0.634 5.161 4.527 0.000 0.000 0.332 314 F C -0.264 175.106 175.800 -0.717 0.000 1.096 314 F CA -0.849 56.849 58.000 -0.504 0.000 1.105 314 F CB 0.865 39.722 39.000 -0.238 0.000 1.189 314 F HN 0.476 nan 8.300 nan 0.000 0.515 315 F N -1.365 118.382 119.950 -0.339 0.000 2.869 315 F HA 0.874 5.401 4.527 0.000 0.000 0.325 315 F C -1.127 174.567 175.800 -0.175 0.000 1.184 315 F CA -1.330 56.487 58.000 -0.306 0.000 0.951 315 F CB 1.592 40.407 39.000 -0.309 0.000 1.421 315 F HN 0.293 nan 8.300 nan 0.000 0.501 316 S N -0.193 115.578 115.700 0.119 0.000 2.542 316 S HA 0.612 5.082 4.470 0.000 0.000 0.276 316 S C -2.097 172.574 174.600 0.118 0.000 1.148 316 S CA -0.734 57.437 58.200 -0.048 0.000 0.886 316 S CB 1.645 64.815 63.200 -0.051 0.000 1.109 316 S HN 0.955 nan 8.310 nan 0.000 0.458 317 Y N -0.455 119.957 120.300 0.186 0.000 2.609 317 Y HA 0.756 5.306 4.550 0.000 0.000 0.342 317 Y C -0.838 175.201 175.900 0.231 0.000 1.058 317 Y CA -1.886 56.343 58.100 0.215 0.000 1.055 317 Y CB 0.150 38.669 38.460 0.097 0.000 1.292 317 Y HN 0.548 nan 8.280 nan 0.000 0.476 318 I N 4.412 125.350 120.570 0.613 0.000 2.533 318 I HA 0.220 4.390 4.170 0.000 0.000 0.284 318 I C 0.573 176.877 176.117 0.311 0.000 1.109 318 I CA -0.112 61.369 61.300 0.303 0.000 1.412 318 I CB 0.408 38.433 38.000 0.042 0.000 1.396 318 I HN 0.740 nan 8.210 nan 0.000 0.543 319 R N 4.515 125.142 120.500 0.211 0.000 2.691 319 R HA 0.531 4.871 4.340 0.000 0.000 0.259 319 R C -0.450 175.869 176.300 0.032 0.000 1.048 319 R CA -0.861 55.327 56.100 0.148 0.000 1.086 319 R CB 1.056 31.434 30.300 0.131 0.000 1.166 319 R HN 0.373 nan 8.270 nan 0.000 0.526 320 E N 0.704 120.899 120.200 -0.008 0.000 2.373 320 E HA 0.071 4.421 4.350 0.000 0.000 0.263 320 E C -0.899 175.688 176.600 -0.021 0.000 1.073 320 E CA -0.162 56.236 56.400 -0.004 0.000 0.894 320 E CB 0.724 30.415 29.700 -0.016 0.000 1.008 320 E HN 0.421 nan 8.360 nan 0.000 0.420 321 D N 2.148 122.548 120.400 -0.001 0.000 2.372 321 D HA 0.034 4.674 4.640 0.000 0.000 0.243 321 D C -0.170 176.123 176.300 -0.012 0.000 1.121 321 D CA 0.010 54.004 54.000 -0.011 0.000 0.898 321 D CB 0.850 41.650 40.800 -0.000 0.000 1.202 321 D HN 0.426 nan 8.370 nan 0.000 0.428 322 D N 0.628 121.013 120.400 -0.025 0.000 2.400 322 D HA -0.061 4.579 4.640 0.000 0.000 0.242 322 D C 0.195 176.496 176.300 0.002 0.000 1.077 322 D CA 0.352 54.337 54.000 -0.025 0.000 0.943 322 D CB -0.041 40.737 40.800 -0.037 0.000 0.882 322 D HN 0.201 nan 8.370 nan 0.000 0.529 323 N N 0.000 118.709 118.700 0.015 0.000 1.763 323 N HA 0.000 4.740 4.740 0.000 0.000 0.220 323 N CA 0.000 53.068 53.050 0.030 0.000 0.885 323 N CB 0.000 38.507 38.487 0.034 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667