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_L DATA FIRST_RESID 130 DATA SEQUENCE SINTLWTGIK PPPNCQIVEN TDTNDGKLTL VLVKNGGLVN GYVSLVGVSD DATA SEQUENCE TVNQMFTQKS ATIQLRLYFD SSGNLLTDES NLKIPLKNKS SXXXXXXXXS 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 0.000 174.589 174.600 -0.019 0.000 1.055 130 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 130 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 131 I N 2.962 123.528 120.570 -0.007 0.000 2.474 131 I HA 0.475 4.645 4.170 0.000 0.000 0.294 131 I C 0.376 176.521 176.117 0.046 0.000 1.005 131 I CA -0.360 60.949 61.300 0.014 0.000 1.113 131 I CB 1.198 39.224 38.000 0.042 0.000 1.289 131 I HN 0.536 nan 8.210 nan 0.000 0.436 132 N N 2.170 120.890 118.700 0.034 0.000 2.564 132 N HA 0.082 4.822 4.740 0.000 0.000 0.202 132 N C -0.147 175.471 175.510 0.180 0.000 1.052 132 N CA 0.261 53.341 53.050 0.049 0.000 0.872 132 N CB 0.759 39.222 38.487 -0.039 0.000 1.303 132 N HN 0.521 nan 8.380 nan 0.000 0.440 133 T N 1.491 116.036 114.554 -0.015 0.000 2.867 133 T HA 0.455 4.805 4.350 0.000 0.000 0.282 133 T C -1.031 173.420 174.700 -0.415 0.000 1.000 133 T CA -0.342 61.639 62.100 -0.199 0.000 1.042 133 T CB 2.192 70.743 68.868 -0.528 0.000 0.973 133 T HN -0.068 nan 8.240 nan 0.000 0.465 134 L N 5.508 126.395 121.223 -0.561 0.000 2.372 134 L HA 0.810 5.150 4.340 0.000 0.000 0.274 134 L C -1.649 175.145 176.870 -0.127 0.000 0.988 134 L CA -0.353 54.105 54.840 -0.637 0.000 0.833 134 L CB 0.814 42.037 42.059 -1.394 0.000 1.236 134 L HN 0.826 nan 8.230 nan 0.000 0.410 135 W N 2.542 123.764 121.300 -0.130 0.000 2.940 135 W HA 0.607 5.267 4.660 0.000 0.000 0.394 135 W C 0.102 176.620 176.519 -0.002 0.000 1.155 135 W CA -0.375 56.949 57.345 -0.034 0.000 1.165 135 W CB 0.095 29.538 29.460 -0.028 0.000 1.492 135 W HN 0.475 nan 8.180 nan 0.000 0.593 136 T N -0.926 113.683 114.554 0.091 0.000 3.065 136 T HA 0.470 4.820 4.350 0.000 0.000 0.252 136 T C 0.911 175.377 174.700 -0.391 0.000 1.099 136 T CA 0.746 62.795 62.100 -0.084 0.000 1.063 136 T CB -0.648 68.188 68.868 -0.053 0.000 0.948 136 T HN 1.985 nan 8.240 nan 0.000 0.506 137 G N 1.276 109.411 108.800 -1.109 0.000 2.712 137 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 137 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 137 G C -0.643 173.684 174.900 -0.955 0.000 1.321 137 G CA -0.748 43.512 45.100 -1.400 0.000 0.813 137 G HN 0.568 nan 8.290 nan 0.000 0.599 138 I N 0.923 120.978 120.570 -0.859 0.000 2.556 138 I HA 0.274 4.444 4.170 0.000 0.000 0.284 138 I C 1.087 177.045 176.117 -0.265 0.000 1.114 138 I CA 0.150 61.168 61.300 -0.471 0.000 1.418 138 I CB 1.121 38.924 38.000 -0.329 0.000 1.394 138 I HN 0.805 nan 8.210 nan 0.000 0.552 139 K N 3.709 124.002 120.400 -0.179 0.000 3.419 139 K HA -0.140 4.180 4.320 0.000 0.000 0.272 139 K C -2.387 174.144 176.600 -0.115 0.000 0.973 139 K CA -0.016 56.203 56.287 -0.113 0.000 0.749 139 K CB -1.192 31.256 32.500 -0.085 0.000 1.403 139 K HN 0.363 nan 8.250 nan 0.000 0.456 140 P HA 0.229 nan 4.420 nan 0.000 0.273 140 P C -2.369 174.884 177.300 -0.077 0.000 1.250 140 P CA -1.170 61.863 63.100 -0.112 0.000 0.793 140 P CB 0.260 31.892 31.700 -0.114 0.000 1.011 141 P HA 0.298 nan 4.420 nan 0.000 0.276 141 P C -2.522 174.750 177.300 -0.046 0.000 1.261 141 P CA -1.886 61.185 63.100 -0.048 0.000 0.800 141 P CB -1.238 30.439 31.700 -0.039 0.000 1.066 142 P HA -0.020 nan 4.420 nan 0.000 0.258 142 P C 0.097 177.378 177.300 -0.033 0.000 1.172 142 P CA 0.808 63.884 63.100 -0.040 0.000 0.762 142 P CB -0.275 31.404 31.700 -0.035 0.000 0.764 143 N N 1.630 120.310 118.700 -0.034 0.000 2.116 143 N HA 0.090 4.830 4.740 0.000 0.000 0.230 143 N C -0.739 174.763 175.510 -0.014 0.000 1.326 143 N CA -0.309 52.727 53.050 -0.023 0.000 0.867 143 N CB -0.458 38.014 38.487 -0.026 0.000 1.174 143 N HN 0.368 nan 8.380 nan 0.000 0.506 144 C N -1.420 117.870 119.300 -0.018 0.000 3.285 144 C HA 0.632 5.092 4.460 0.000 0.000 0.325 144 C C -1.415 173.568 174.990 -0.010 0.000 1.304 144 C CA -0.964 58.050 59.018 -0.007 0.000 1.319 144 C CB 1.294 29.035 27.740 0.001 0.000 1.640 144 C HN 0.230 nan 8.230 nan 0.000 0.477 145 Q N 1.348 121.150 119.800 0.003 0.000 2.347 145 Q HA 0.523 4.863 4.340 0.000 0.000 0.262 145 Q C 0.297 176.302 176.000 0.009 0.000 0.980 145 Q CA -0.357 55.447 55.803 0.002 0.000 0.867 145 Q CB 1.930 30.674 28.738 0.009 0.000 1.242 145 Q HN 0.748 nan 8.270 nan 0.000 0.453 146 I N 0.759 121.326 120.570 -0.004 0.000 2.522 146 I HA -0.010 4.160 4.170 0.000 0.000 0.240 146 I C 0.572 176.695 176.117 0.009 0.000 1.078 146 I CA 0.171 61.473 61.300 0.004 0.000 1.422 146 I CB 0.311 38.294 38.000 -0.028 0.000 1.188 146 I HN 0.287 nan 8.210 nan 0.000 0.442 147 V N 3.292 123.203 119.914 -0.005 0.000 2.509 147 V HA 0.016 4.136 4.120 0.000 0.000 0.297 147 V C 0.814 176.912 176.094 0.008 0.000 1.014 147 V CA 0.232 62.531 62.300 -0.001 0.000 1.127 147 V CB -0.467 31.350 31.823 -0.011 0.000 0.925 147 V HN 0.490 nan 8.190 nan 0.000 0.480 148 E N 3.754 123.963 120.200 0.015 0.000 2.458 148 E HA 0.018 4.368 4.350 0.000 0.000 0.264 148 E C 0.874 177.481 176.600 0.012 0.000 1.097 148 E CA 0.314 56.725 56.400 0.018 0.000 0.973 148 E CB -0.404 29.309 29.700 0.021 0.000 0.963 148 E HN 0.981 nan 8.360 nan 0.000 0.451 149 N N -1.098 117.609 118.700 0.013 0.000 2.678 149 N HA -0.162 4.578 4.740 0.000 0.000 0.250 149 N C 0.291 175.804 175.510 0.005 0.000 1.136 149 N CA 1.488 54.543 53.050 0.009 0.000 0.757 149 N CB -1.822 36.670 38.487 0.007 0.000 1.135 149 N HN 0.790 nan 8.380 nan 0.000 0.565 150 T N -1.124 113.432 114.554 0.004 0.000 2.860 150 T HA 0.119 4.469 4.350 0.000 0.000 0.299 150 T C 0.837 175.537 174.700 -0.001 0.000 1.045 150 T CA -0.156 61.943 62.100 -0.001 0.000 1.071 150 T CB 0.620 69.485 68.868 -0.005 0.000 0.985 150 T HN 0.050 nan 8.240 nan 0.000 0.537 151 D N 1.417 121.814 120.400 -0.004 0.000 2.380 151 D HA 0.142 4.782 4.640 0.000 0.000 0.212 151 D C 0.469 176.766 176.300 -0.005 0.000 1.021 151 D CA 0.665 54.663 54.000 -0.003 0.000 0.884 151 D CB 0.338 41.136 40.800 -0.004 0.000 1.001 151 D HN 0.519 nan 8.370 nan 0.000 0.506 152 T N 1.340 115.889 114.554 -0.008 0.000 2.895 152 T HA 0.309 4.659 4.350 0.000 0.000 0.283 152 T C 0.050 174.742 174.700 -0.014 0.000 1.014 152 T CA -0.820 61.274 62.100 -0.011 0.000 1.037 152 T CB 1.446 70.305 68.868 -0.014 0.000 1.006 152 T HN -0.180 nan 8.240 nan 0.000 0.468 153 N N 3.223 121.914 118.700 -0.015 0.000 2.454 153 N HA 0.110 4.850 4.740 0.000 0.000 0.260 153 N C 0.317 175.810 175.510 -0.028 0.000 1.218 153 N CA -0.094 52.944 53.050 -0.019 0.000 0.904 153 N CB 0.480 38.956 38.487 -0.018 0.000 1.065 153 N HN 0.736 nan 8.380 nan 0.000 0.462 154 D N -0.760 119.619 120.400 -0.034 0.000 2.563 154 D HA 0.210 4.850 4.640 0.000 0.000 0.237 154 D C 0.233 176.493 176.300 -0.066 0.000 1.282 154 D CA -0.477 53.495 54.000 -0.047 0.000 0.816 154 D CB -0.099 40.674 40.800 -0.045 0.000 1.066 154 D HN 0.406 nan 8.370 nan 0.000 0.501 155 G N -0.211 108.550 108.800 -0.065 0.000 2.620 155 G HA2 0.532 4.492 3.960 0.000 0.000 0.301 155 G HA3 0.532 4.492 3.960 0.000 0.000 0.301 155 G C -1.101 173.751 174.900 -0.080 0.000 1.347 155 G CA -1.014 44.033 45.100 -0.089 0.000 0.971 155 G HN -0.032 nan 8.290 nan 0.000 0.488 156 K N 1.546 121.888 120.400 -0.097 0.000 2.419 156 K HA 0.252 4.572 4.320 0.000 0.000 0.244 156 K C -0.818 175.726 176.600 -0.094 0.000 1.045 156 K CA -0.656 55.581 56.287 -0.084 0.000 1.004 156 K CB 1.663 34.117 32.500 -0.078 0.000 1.376 156 K HN 0.290 nan 8.250 nan 0.000 0.460 157 L N 2.556 123.733 121.223 -0.078 0.000 2.325 157 L HA 0.180 4.520 4.340 0.000 0.000 0.284 157 L C -0.501 176.346 176.870 -0.039 0.000 1.089 157 L CA 0.561 55.358 54.840 -0.072 0.000 0.836 157 L CB 0.903 42.932 42.059 -0.050 0.000 1.184 157 L HN 0.352 nan 8.230 nan 0.000 0.444 158 T N 6.903 121.448 114.554 -0.015 0.000 2.728 158 T HA 0.510 4.860 4.350 0.000 0.000 0.296 158 T C -0.691 174.083 174.700 0.124 0.000 0.940 158 T CA -0.101 62.025 62.100 0.043 0.000 1.013 158 T CB 0.553 69.482 68.868 0.101 0.000 0.912 158 T HN 0.471 nan 8.240 nan 0.000 0.484 159 L N 5.510 126.819 121.223 0.142 0.000 2.409 159 L HA 0.736 5.076 4.340 0.000 0.000 0.272 159 L C -1.340 175.717 176.870 0.311 0.000 0.980 159 L CA -0.658 54.325 54.840 0.238 0.000 0.826 159 L CB 1.808 43.988 42.059 0.202 0.000 1.268 159 L HN 0.404 nan 8.230 nan 0.000 0.407 160 V N 6.224 126.359 119.914 0.368 0.000 2.487 160 V HA 0.536 4.656 4.120 0.000 0.000 0.298 160 V C -0.379 175.845 176.094 0.217 0.000 1.028 160 V CA -0.526 61.971 62.300 0.329 0.000 0.860 160 V CB 1.645 33.638 31.823 0.284 0.000 0.991 160 V HN 0.627 nan 8.190 nan 0.000 0.427 161 L N 5.212 126.531 121.223 0.160 0.000 2.333 161 L HA 0.727 5.067 4.340 0.000 0.000 0.280 161 L C -0.826 176.124 176.870 0.132 0.000 1.004 161 L CA -0.749 54.168 54.840 0.127 0.000 0.820 161 L CB 2.107 44.291 42.059 0.209 0.000 1.247 161 L HN 0.361 nan 8.230 nan 0.000 0.416 162 V N 3.118 123.084 119.914 0.086 0.000 2.540 162 V HA 0.314 4.434 4.120 0.000 0.000 0.302 162 V C -0.012 176.095 176.094 0.022 0.000 1.035 162 V CA -1.015 61.337 62.300 0.086 0.000 0.873 162 V CB 2.245 34.052 31.823 -0.028 0.000 0.992 162 V HN 0.625 nan 8.190 nan 0.000 0.428 163 K N 3.555 123.948 120.400 -0.013 0.000 2.379 163 K HA 0.250 4.570 4.320 0.000 0.000 0.284 163 K C -0.373 176.145 176.600 -0.136 0.000 1.044 163 K CA 0.016 56.184 56.287 -0.199 0.000 0.974 163 K CB 0.304 32.588 32.500 -0.360 0.000 0.962 163 K HN 0.566 nan 8.250 nan 0.000 0.474 164 N N 2.148 120.766 118.700 -0.137 0.000 2.621 164 N HA 0.199 4.939 4.740 0.000 0.000 0.271 164 N C -0.059 175.393 175.510 -0.096 0.000 1.181 164 N CA 0.741 53.727 53.050 -0.107 0.000 0.805 164 N CB 0.985 39.412 38.487 -0.100 0.000 1.351 164 N HN 0.767 nan 8.380 nan 0.000 0.539 165 G N 2.529 111.277 108.800 -0.087 0.000 2.583 165 G HA2 -0.307 3.653 3.960 0.000 0.000 0.292 165 G HA3 -0.307 3.653 3.960 0.000 0.000 0.292 165 G C 0.914 175.770 174.900 -0.074 0.000 1.203 165 G CA 0.313 45.370 45.100 -0.071 0.000 0.987 165 G HN 0.909 nan 8.290 nan 0.000 0.554 166 G N -0.131 108.637 108.800 -0.054 0.000 2.712 166 G HA2 0.484 4.445 3.960 0.000 0.000 0.212 166 G HA3 0.484 4.445 3.960 0.000 0.000 0.212 166 G C 0.801 175.679 174.900 -0.036 0.000 1.142 166 G CA 1.198 46.272 45.100 -0.043 0.000 0.789 166 G HN 0.779 nan 8.290 nan 0.000 0.535 167 L N -0.935 120.256 121.223 -0.054 0.000 2.347 167 L HA 0.735 5.075 4.340 0.000 0.000 0.268 167 L C -0.482 176.293 176.870 -0.159 0.000 1.019 167 L CA -1.259 53.540 54.840 -0.069 0.000 0.806 167 L CB 1.701 43.728 42.059 -0.052 0.000 1.339 167 L HN -0.268 nan 8.230 nan 0.000 0.463 168 V N 0.301 120.037 119.914 -0.297 0.000 2.540 168 V HA 0.379 4.499 4.120 0.000 0.000 0.302 168 V C -0.747 175.115 176.094 -0.388 0.000 1.035 168 V CA -0.667 61.406 62.300 -0.378 0.000 0.873 168 V CB 1.816 33.289 31.823 -0.583 0.000 0.992 168 V HN 0.628 nan 8.190 nan 0.000 0.428 169 N N 2.934 121.474 118.700 -0.267 0.000 2.472 169 N HA 0.595 5.336 4.740 0.000 0.000 0.277 169 N C 0.117 175.397 175.510 -0.384 0.000 1.081 169 N CA 0.061 52.941 53.050 -0.283 0.000 0.973 169 N CB 1.859 40.239 38.487 -0.178 0.000 1.105 169 N HN 0.889 nan 8.380 nan 0.000 0.470 170 G N 0.582 108.943 108.800 -0.733 0.000 2.448 170 G HA2 0.505 4.465 3.960 0.000 0.000 0.324 170 G HA3 0.505 4.465 3.960 0.000 0.000 0.324 170 G C -1.831 172.731 174.900 -0.564 0.000 1.203 170 G CA -0.291 44.102 45.100 -1.178 0.000 0.954 170 G HN 0.454 nan 8.290 nan 0.000 0.480 171 Y N 1.724 121.903 120.300 -0.201 0.000 2.361 171 Y HA 0.591 5.141 4.550 0.000 0.000 0.328 171 Y C -1.535 174.499 175.900 0.223 0.000 1.044 171 Y CA -1.159 57.013 58.100 0.120 0.000 1.085 171 Y CB 2.116 40.682 38.460 0.177 0.000 1.194 171 Y HN 0.613 nan 8.280 nan 0.000 0.438 172 V N 6.946 126.885 119.914 0.042 0.000 2.612 172 V HA 0.763 4.883 4.120 0.000 0.000 0.301 172 V C -1.365 174.744 176.094 0.024 0.000 1.059 172 V CA 0.238 62.620 62.300 0.136 0.000 0.886 172 V CB 1.669 33.630 31.823 0.231 0.000 1.007 172 V HN 0.956 nan 8.190 nan 0.000 0.426 173 S N 6.968 122.675 115.700 0.013 0.000 2.638 173 S HA 0.929 5.399 4.470 0.000 0.000 0.302 173 S C -1.320 173.223 174.600 -0.094 0.000 1.096 173 S CA -0.782 57.408 58.200 -0.018 0.000 0.953 173 S CB 2.067 65.252 63.200 -0.024 0.000 1.107 173 S HN 1.119 nan 8.310 nan 0.000 0.503 174 L N 1.649 122.724 121.223 -0.247 0.000 2.401 174 L HA 0.828 5.168 4.340 0.000 0.000 0.266 174 L C -1.619 175.085 176.870 -0.276 0.000 0.991 174 L CA -0.529 54.085 54.840 -0.376 0.000 0.818 174 L CB 2.106 43.663 42.059 -0.836 0.000 1.321 174 L HN 0.729 nan 8.230 nan 0.000 0.413 175 V N 2.880 122.665 119.914 -0.215 0.000 2.638 175 V HA 0.751 4.871 4.120 0.000 0.000 0.306 175 V C 0.412 176.408 176.094 -0.164 0.000 1.052 175 V CA -0.547 61.657 62.300 -0.159 0.000 0.885 175 V CB 1.627 33.388 31.823 -0.102 0.000 0.999 175 V HN 0.913 nan 8.190 nan 0.000 0.424 176 G N 2.010 110.712 108.800 -0.162 0.000 2.370 176 G HA2 0.475 4.435 3.960 0.000 0.000 0.272 176 G HA3 0.475 4.435 3.960 0.000 0.000 0.272 176 G C 0.385 175.220 174.900 -0.108 0.000 1.208 176 G CA -0.103 44.902 45.100 -0.159 0.000 0.856 176 G HN 0.546 nan 8.290 nan 0.000 0.500 177 V N 1.979 121.836 119.914 -0.096 0.000 2.840 177 V HA 0.070 4.190 4.120 0.000 0.000 0.234 177 V C 1.759 177.817 176.094 -0.060 0.000 1.159 177 V CA 1.196 63.455 62.300 -0.069 0.000 1.194 177 V CB -0.295 31.491 31.823 -0.060 0.000 0.971 177 V HN 0.819 nan 8.190 nan 0.000 0.494 178 S N 0.600 116.263 115.700 -0.061 0.000 2.585 178 S HA 0.044 4.514 4.470 0.000 0.000 0.273 178 S C 0.719 175.287 174.600 -0.054 0.000 1.339 178 S CA -0.252 57.918 58.200 -0.050 0.000 1.028 178 S CB 0.754 63.927 63.200 -0.045 0.000 0.906 178 S HN 0.369 nan 8.310 nan 0.000 0.528 179 D N 1.939 122.314 120.400 -0.041 0.000 2.123 179 D HA -0.114 4.526 4.640 0.000 0.000 0.196 179 D C 2.260 178.534 176.300 -0.043 0.000 0.992 179 D CA 2.132 56.110 54.000 -0.037 0.000 0.833 179 D CB -0.963 39.822 40.800 -0.025 0.000 0.954 179 D HN 0.902 nan 8.370 nan 0.000 0.455 180 T N -1.169 113.361 114.554 -0.040 0.000 2.803 180 T HA -0.111 4.239 4.350 0.000 0.000 0.269 180 T C 2.199 176.863 174.700 -0.060 0.000 1.052 180 T CA 0.891 62.968 62.100 -0.039 0.000 1.136 180 T CB -0.659 68.192 68.868 -0.029 0.000 0.864 180 T HN -0.026 nan 8.240 nan 0.000 0.467 181 V N 2.606 122.471 119.914 -0.082 0.000 2.407 181 V HA -0.052 4.068 4.120 0.000 0.000 0.245 181 V C 2.214 178.198 176.094 -0.184 0.000 1.041 181 V CA 1.455 63.677 62.300 -0.130 0.000 1.040 181 V CB -0.630 31.110 31.823 -0.140 0.000 0.671 181 V HN 0.502 nan 8.190 nan 0.000 0.455 182 N N 0.007 118.621 118.700 -0.142 0.000 2.571 182 N HA -0.068 4.672 4.740 0.000 0.000 0.189 182 N C 1.503 176.953 175.510 -0.100 0.000 1.154 182 N CA 0.575 53.540 53.050 -0.143 0.000 0.907 182 N CB 0.066 38.503 38.487 -0.084 0.000 0.977 182 N HN 0.601 nan 8.380 nan 0.000 0.449 183 Q N -0.530 119.221 119.800 -0.081 0.000 2.319 183 Q HA 0.265 4.605 4.340 0.000 0.000 0.209 183 Q C 1.655 177.643 176.000 -0.019 0.000 0.884 183 Q CA -0.135 55.648 55.803 -0.034 0.000 0.938 183 Q CB 0.343 29.069 28.738 -0.019 0.000 1.098 183 Q HN 0.363 nan 8.270 nan 0.000 0.517 184 M N -0.151 119.408 119.600 -0.069 0.000 2.149 184 M HA -0.136 4.344 4.480 0.000 0.000 0.261 184 M C 0.636 177.063 176.300 0.211 0.000 1.064 184 M CA 1.419 56.724 55.300 0.008 0.000 1.102 184 M CB -0.143 32.407 32.600 -0.084 0.000 1.369 184 M HN 0.128 nan 8.290 nan 0.000 0.408 185 F N 0.450 120.322 119.950 -0.129 0.000 2.676 185 F HA 0.087 4.614 4.527 0.000 0.000 0.300 185 F C 2.130 177.877 175.800 -0.088 0.000 1.160 185 F CA 0.391 58.290 58.000 -0.168 0.000 1.401 185 F CB -1.595 37.184 39.000 -0.368 0.000 1.037 185 F HN 0.197 nan 8.300 nan 0.000 0.522 186 T N -3.294 111.332 114.554 0.120 0.000 3.144 186 T HA 0.135 4.485 4.350 0.000 0.000 0.249 186 T C 0.639 175.366 174.700 0.043 0.000 1.089 186 T CA 0.015 62.156 62.100 0.069 0.000 0.989 186 T CB 0.204 69.100 68.868 0.046 0.000 0.992 186 T HN -0.077 nan 8.240 nan 0.000 0.540 187 Q N 0.742 120.569 119.800 0.046 0.000 2.241 187 Q HA 0.479 4.819 4.340 0.000 0.000 0.262 187 Q C 0.667 176.661 176.000 -0.010 0.000 1.014 187 Q CA -0.660 55.154 55.803 0.020 0.000 0.885 187 Q CB 1.917 30.671 28.738 0.028 0.000 1.311 187 Q HN 0.159 nan 8.270 nan 0.000 0.461 188 K N 0.227 120.617 120.400 -0.016 0.000 2.280 188 K HA -0.047 4.273 4.320 0.000 0.000 0.202 188 K C 0.184 176.747 176.600 -0.061 0.000 1.047 188 K CA 0.881 57.147 56.287 -0.035 0.000 0.942 188 K CB 0.277 32.764 32.500 -0.022 0.000 0.739 188 K HN 0.666 nan 8.250 nan 0.000 0.457 189 S N -1.535 114.137 115.700 -0.047 0.000 2.556 189 S HA 0.691 5.161 4.470 0.000 0.000 0.280 189 S C -1.249 173.348 174.600 -0.005 0.000 1.141 189 S CA -0.960 57.208 58.200 -0.054 0.000 0.883 189 S CB 1.964 65.141 63.200 -0.038 0.000 1.103 189 S HN 0.082 nan 8.310 nan 0.000 0.453 190 A N 1.347 124.177 122.820 0.016 0.000 2.593 190 A HA 0.978 5.298 4.320 0.000 0.000 0.290 190 A C -0.651 176.994 177.584 0.102 0.000 1.126 190 A CA -0.873 51.215 52.037 0.085 0.000 0.695 190 A CB 1.583 20.688 19.000 0.175 0.000 1.290 190 A HN 1.045 nan 8.150 nan 0.000 0.414 191 T N 0.685 115.304 114.554 0.108 0.000 2.900 191 T HA 0.674 5.025 4.350 0.000 0.000 0.295 191 T C -0.944 173.837 174.700 0.136 0.000 1.044 191 T CA -0.128 62.044 62.100 0.120 0.000 0.995 191 T CB 1.021 69.938 68.868 0.081 0.000 1.072 191 T HN 0.487 nan 8.240 nan 0.000 0.473 192 I N 2.375 123.061 120.570 0.193 0.000 2.534 192 I HA 0.406 4.576 4.170 0.000 0.000 0.288 192 I C -0.628 175.646 176.117 0.260 0.000 1.077 192 I CA -0.668 60.753 61.300 0.200 0.000 1.051 192 I CB 2.303 40.417 38.000 0.191 0.000 1.234 192 I HN 0.474 nan 8.210 nan 0.000 0.425 193 Q N 7.612 127.521 119.800 0.183 0.000 2.320 193 Q HA 0.592 4.932 4.340 0.000 0.000 0.268 193 Q C -2.049 174.044 176.000 0.155 0.000 1.023 193 Q CA -0.590 55.308 55.803 0.159 0.000 0.744 193 Q CB 1.741 30.532 28.738 0.089 0.000 1.246 193 Q HN 0.640 nan 8.270 nan 0.000 0.462 194 L N 4.969 126.321 121.223 0.215 0.000 2.313 194 L HA 0.646 4.986 4.340 0.000 0.000 0.283 194 L C -0.351 176.589 176.870 0.118 0.000 1.013 194 L CA -0.819 54.133 54.840 0.185 0.000 0.816 194 L CB 1.348 43.571 42.059 0.274 0.000 1.236 194 L HN 0.582 nan 8.230 nan 0.000 0.419 195 R N 4.543 125.040 120.500 -0.003 0.000 2.494 195 R HA 0.751 5.091 4.340 0.000 0.000 0.305 195 R C -1.439 174.665 176.300 -0.326 0.000 0.959 195 R CA -0.835 55.139 56.100 -0.210 0.000 0.864 195 R CB 1.692 31.800 30.300 -0.320 0.000 1.159 195 R HN 0.501 nan 8.270 nan 0.000 0.446 196 L N 3.442 124.443 121.223 -0.370 0.000 2.313 196 L HA 0.515 4.855 4.340 0.000 0.000 0.283 196 L C -1.002 175.547 176.870 -0.536 0.000 1.013 196 L CA -1.139 53.488 54.840 -0.354 0.000 0.816 196 L CB 0.794 42.803 42.059 -0.084 0.000 1.236 196 L HN 0.569 nan 8.230 nan 0.000 0.419 197 Y N 2.114 122.258 120.300 -0.260 0.000 2.487 197 Y HA 0.669 5.219 4.550 0.000 0.000 0.337 197 Y C -0.336 175.324 175.900 -0.401 0.000 1.076 197 Y CA -0.622 57.400 58.100 -0.131 0.000 1.115 197 Y CB 1.862 40.309 38.460 -0.021 0.000 1.235 197 Y HN 0.273 nan 8.280 nan 0.000 0.468 198 F N 0.299 120.450 119.950 0.336 0.000 2.588 198 F HA 0.354 4.881 4.527 0.000 0.000 0.314 198 F C -0.342 175.613 175.800 0.258 0.000 1.069 198 F CA -1.251 56.916 58.000 0.278 0.000 0.931 198 F CB 1.502 40.682 39.000 0.300 0.000 1.260 198 F HN 0.510 nan 8.300 nan 0.000 0.465 199 D N -0.886 119.748 120.400 0.390 0.000 2.478 199 D HA 0.176 4.816 4.640 0.000 0.000 0.269 199 D C 1.059 177.555 176.300 0.326 0.000 1.232 199 D CA -0.295 53.861 54.000 0.260 0.000 1.059 199 D CB 0.270 41.174 40.800 0.173 0.000 1.104 199 D HN 0.426 nan 8.370 nan 0.000 0.566 200 S N -1.159 114.670 115.700 0.214 0.000 2.469 200 S HA -0.141 4.329 4.470 0.000 0.000 0.238 200 S C 1.534 176.293 174.600 0.265 0.000 0.998 200 S CA 0.803 59.147 58.200 0.240 0.000 0.957 200 S CB -0.608 62.663 63.200 0.119 0.000 0.764 200 S HN 0.377 nan 8.310 nan 0.000 0.514 201 S N 0.566 116.392 115.700 0.211 0.000 2.501 201 S HA 0.423 4.893 4.470 0.000 0.000 0.220 201 S C 1.460 176.150 174.600 0.149 0.000 0.997 201 S CA 0.421 58.716 58.200 0.159 0.000 0.919 201 S CB -0.067 63.211 63.200 0.129 0.000 0.778 201 S HN 1.089 nan 8.310 nan 0.000 0.523 202 G N 2.185 111.109 108.800 0.207 0.000 2.130 202 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 202 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 202 G C -0.405 174.679 174.900 0.306 0.000 0.999 202 G CA -0.523 44.648 45.100 0.118 0.000 0.686 202 G HN 0.410 nan 8.290 nan 0.000 0.515 203 N N -0.031 118.887 118.700 0.364 0.000 2.487 203 N HA 0.512 5.252 4.740 0.000 0.000 0.292 203 N C 0.154 175.883 175.510 0.365 0.000 1.108 203 N CA -0.665 52.589 53.050 0.340 0.000 0.956 203 N CB 1.813 40.415 38.487 0.191 0.000 1.176 203 N HN 0.246 nan 8.380 nan 0.000 0.484 204 L N 1.689 123.036 121.223 0.206 0.000 2.499 204 L HA 0.099 4.439 4.340 0.000 0.000 0.273 204 L C -0.217 176.621 176.870 -0.052 0.000 1.195 204 L CA 0.347 55.104 54.840 -0.138 0.000 0.882 204 L CB 0.010 42.008 42.059 -0.102 0.000 1.133 204 L HN 0.386 nan 8.230 nan 0.000 0.483 205 L N 5.760 126.928 121.223 -0.091 0.000 2.358 205 L HA 0.124 4.464 4.340 0.000 0.000 0.274 205 L C 1.262 178.129 176.870 -0.005 0.000 1.136 205 L CA -0.129 54.708 54.840 -0.005 0.000 0.970 205 L CB 0.057 42.134 42.059 0.030 0.000 1.314 205 L HN 0.748 nan 8.230 nan 0.000 0.427 206 T N -0.010 114.543 114.554 -0.002 0.000 3.496 206 T HA -0.035 4.315 4.350 0.000 0.000 0.253 206 T C 0.913 175.622 174.700 0.016 0.000 1.134 206 T CA 0.762 62.864 62.100 0.002 0.000 0.993 206 T CB -0.301 68.571 68.868 0.008 0.000 1.018 206 T HN 0.567 nan 8.240 nan 0.000 0.571 207 D N -0.170 120.244 120.400 0.022 0.000 2.766 207 D HA 0.051 4.691 4.640 0.000 0.000 0.284 207 D C 1.641 177.963 176.300 0.036 0.000 1.050 207 D CA 0.273 54.286 54.000 0.021 0.000 0.945 207 D CB 0.226 41.031 40.800 0.009 0.000 1.272 207 D HN 0.384 nan 8.370 nan 0.000 0.482 208 E N 1.265 121.494 120.200 0.048 0.000 2.208 208 E HA 0.036 4.386 4.350 0.000 0.000 0.193 208 E C 0.354 177.099 176.600 0.242 0.000 0.988 208 E CA 0.441 56.888 56.400 0.079 0.000 0.828 208 E CB 0.254 29.918 29.700 -0.061 0.000 0.763 208 E HN -0.043 nan 8.360 nan 0.000 0.478 209 S N 0.855 116.677 115.700 0.202 0.000 2.584 209 S HA 0.132 4.602 4.470 0.000 0.000 0.273 209 S C 0.493 175.134 174.600 0.068 0.000 1.311 209 S CA -0.536 57.742 58.200 0.129 0.000 1.034 209 S CB 1.053 64.253 63.200 0.001 0.000 0.939 209 S HN 0.177 nan 8.310 nan 0.000 0.513 210 N N 0.485 119.215 118.700 0.050 0.000 2.459 210 N HA -0.000 4.740 4.740 0.000 0.000 0.181 210 N C 0.006 175.536 175.510 0.033 0.000 1.046 210 N CA 0.248 53.326 53.050 0.046 0.000 0.904 210 N CB -0.097 38.424 38.487 0.057 0.000 0.964 210 N HN 0.381 nan 8.380 nan 0.000 0.444 211 L N 1.237 122.475 121.223 0.025 0.000 2.278 211 L HA 0.189 4.529 4.340 0.000 0.000 0.287 211 L C 0.121 176.997 176.870 0.010 0.000 1.072 211 L CA 0.070 54.922 54.840 0.021 0.000 0.819 211 L CB 0.737 42.814 42.059 0.030 0.000 1.176 211 L HN -0.139 nan 8.230 nan 0.000 0.435 212 K N 6.748 127.154 120.400 0.010 0.000 2.493 212 K HA 0.434 4.754 4.320 0.000 0.000 0.207 212 K C -0.800 175.805 176.600 0.008 0.000 1.033 212 K CA 0.247 56.539 56.287 0.008 0.000 1.161 212 K CB -0.111 32.393 32.500 0.006 0.000 0.873 212 K HN 0.561 nan 8.250 nan 0.000 0.491 213 I N 1.523 122.101 120.570 0.012 0.000 2.610 213 I HA 0.204 4.374 4.170 0.000 0.000 0.289 213 I C -2.594 173.542 176.117 0.033 0.000 1.163 213 I CA -2.240 59.070 61.300 0.017 0.000 1.044 213 I CB 2.610 40.616 38.000 0.009 0.000 1.251 213 I HN -0.207 nan 8.210 nan 0.000 0.424 214 P HA 0.134 nan 4.420 nan 0.000 0.269 214 P C -0.429 176.926 177.300 0.090 0.000 1.211 214 P CA -0.019 63.121 63.100 0.067 0.000 0.781 214 P CB 0.576 32.316 31.700 0.066 0.000 0.877 215 L N 1.409 122.711 121.223 0.131 0.000 2.479 215 L HA 0.475 4.815 4.340 0.000 0.000 0.249 215 L C 0.927 177.869 176.870 0.119 0.000 1.178 215 L CA -0.208 54.718 54.840 0.144 0.000 0.811 215 L CB 0.216 42.380 42.059 0.174 0.000 1.187 215 L HN 0.477 nan 8.230 nan 0.000 0.480 216 K N -0.519 119.966 120.400 0.142 0.000 2.562 216 K HA 0.372 4.692 4.320 0.000 0.000 0.267 216 K C -1.595 175.047 176.600 0.070 0.000 0.938 216 K CA -0.858 55.499 56.287 0.117 0.000 0.840 216 K CB 1.208 33.802 32.500 0.156 0.000 1.390 216 K HN 0.406 nan 8.250 nan 0.000 0.428 217 N N 1.534 120.216 118.700 -0.031 0.000 2.354 217 N HA -0.005 4.735 4.740 0.000 0.000 0.246 217 N C 0.333 175.747 175.510 -0.160 0.000 1.285 217 N CA -0.283 52.679 53.050 -0.147 0.000 0.925 217 N CB 1.063 39.502 38.487 -0.079 0.000 1.174 217 N HN 0.628 nan 8.380 nan 0.000 0.478 218 K N 0.387 120.585 120.400 -0.337 0.000 2.228 218 K HA -0.046 4.274 4.320 0.000 0.000 0.202 218 K C 1.035 177.580 176.600 -0.093 0.000 1.051 218 K CA 0.655 56.716 56.287 -0.376 0.000 0.960 218 K CB 0.022 32.152 32.500 -0.617 0.000 0.743 218 K HN 0.564 nan 8.250 nan 0.000 0.458 219 S N 0.268 115.925 115.700 -0.070 0.000 2.859 219 S HA 0.171 4.641 4.470 0.000 0.000 0.245 219 S C 0.667 175.277 174.600 0.018 0.000 1.008 219 S CA -0.056 58.133 58.200 -0.018 0.000 1.089 219 S CB -0.508 62.678 63.200 -0.023 0.000 0.798 219 S HN 0.356 nan 8.310 nan 0.000 0.477 230 S N 0.493 116.276 115.700 0.138 0.000 2.701 230 S HA 0.238 4.708 4.470 0.000 0.000 0.242 230 S C 1.168 175.857 174.600 0.149 0.000 1.025 230 S CA 0.218 58.552 58.200 0.223 0.000 1.016 230 S CB 0.803 64.070 63.200 0.110 0.000 0.977 230 S HN 0.527 nan 8.310 nan 0.000 0.546 231 K N 2.308 122.730 120.400 0.037 0.000 2.209 231 K HA 0.019 4.340 4.320 0.000 0.000 0.204 231 K C 1.814 178.336 176.600 -0.130 0.000 1.048 231 K CA 1.248 57.477 56.287 -0.096 0.000 0.940 231 K CB -0.190 32.297 32.500 -0.021 0.000 0.729 231 K HN 0.327 nan 8.250 nan 0.000 0.451 232 A N -0.250 122.514 122.820 -0.093 0.000 2.209 232 A HA -0.003 4.317 4.320 0.000 0.000 0.212 232 A C 1.300 178.684 177.584 -0.333 0.000 1.158 232 A CA 0.663 52.561 52.037 -0.231 0.000 0.742 232 A CB -0.386 18.419 19.000 -0.325 0.000 0.790 232 A HN 0.342 nan 8.150 nan 0.000 0.472 233 F N -0.980 118.904 119.950 -0.111 0.000 2.714 233 F HA 0.230 4.757 4.527 0.000 0.000 0.294 233 F C 1.111 176.892 175.800 -0.032 0.000 1.120 233 F CA -0.107 57.855 58.000 -0.063 0.000 1.398 233 F CB -0.058 38.902 39.000 -0.067 0.000 1.120 233 F HN 0.026 nan 8.300 nan 0.000 0.589 234 M N 1.380 120.924 119.600 -0.093 0.000 2.232 234 M HA 0.141 4.621 4.480 0.000 0.000 0.321 234 M C -2.341 173.969 176.300 0.016 0.000 1.101 234 M CA -2.277 52.848 55.300 -0.290 0.000 1.181 234 M CB -0.618 31.345 32.600 -1.060 0.000 1.432 234 M HN -0.272 nan 8.290 nan 0.000 0.457 235 P HA 0.062 nan 4.420 nan 0.000 0.276 235 P C -0.232 177.209 177.300 0.235 0.000 1.253 235 P CA -0.120 62.988 63.100 0.013 0.000 0.766 235 P CB 0.367 31.911 31.700 -0.260 0.000 0.845 236 S N 2.889 118.710 115.700 0.202 0.000 2.702 236 S HA -0.058 4.412 4.470 0.000 0.000 0.314 236 S C 1.153 175.809 174.600 0.093 0.000 1.244 236 S CA 0.365 58.633 58.200 0.113 0.000 1.058 236 S CB -0.392 62.791 63.200 -0.027 0.000 0.783 236 S HN 0.438 nan 8.310 nan 0.000 0.503 237 T N 4.756 119.403 114.554 0.156 0.000 3.118 237 T HA -0.026 4.324 4.350 0.000 0.000 0.260 237 T C 1.720 176.442 174.700 0.037 0.000 1.139 237 T CA 1.307 63.481 62.100 0.124 0.000 1.085 237 T CB -0.184 68.763 68.868 0.132 0.000 0.934 237 T HN 0.745 nan 8.240 nan 0.000 0.518 238 T N 1.428 115.973 114.554 -0.016 0.000 2.939 238 T HA 0.222 4.572 4.350 0.000 0.000 0.254 238 T C 2.480 177.099 174.700 -0.135 0.000 1.041 238 T CA 0.705 62.774 62.100 -0.051 0.000 1.142 238 T CB -0.251 68.592 68.868 -0.043 0.000 0.874 238 T HN 0.402 nan 8.240 nan 0.000 0.452 239 A N 0.867 123.510 122.820 -0.295 0.000 1.898 239 A HA 0.139 4.459 4.320 0.000 0.000 0.214 239 A C 0.184 177.397 177.584 -0.617 0.000 1.183 239 A CA 0.706 52.392 52.037 -0.585 0.000 0.622 239 A CB -0.337 18.057 19.000 -1.009 0.000 0.824 239 A HN 0.571 nan 8.150 nan 0.000 0.444 240 Y N -0.480 119.802 120.300 -0.029 0.000 2.681 240 Y HA 0.447 4.997 4.550 0.000 0.000 0.347 240 Y C -2.886 172.933 175.900 -0.135 0.000 1.029 240 Y CA -3.900 54.142 58.100 -0.097 0.000 1.279 240 Y CB 0.119 38.483 38.460 -0.159 0.000 1.096 240 Y HN 0.084 nan 8.280 nan 0.000 0.580 241 P HA 0.112 nan 4.420 nan 0.000 0.275 241 P C -0.726 176.527 177.300 -0.079 0.000 1.270 241 P CA -0.187 62.923 63.100 0.016 0.000 0.791 241 P CB 0.827 32.551 31.700 0.041 0.000 1.089 242 F N 0.479 120.432 119.950 0.006 0.000 2.332 242 F HA 0.271 4.798 4.527 0.000 0.000 0.368 242 F C 0.954 176.758 175.800 0.007 0.000 1.110 242 F CA -0.297 57.704 58.000 0.002 0.000 1.087 242 F CB 0.253 39.242 39.000 -0.018 0.000 1.235 242 F HN 0.059 nan 8.300 nan 0.000 0.470 243 N N 1.468 120.244 118.700 0.127 0.000 2.530 243 N HA 0.102 4.842 4.740 0.000 0.000 0.273 243 N C 0.996 176.566 175.510 0.100 0.000 1.173 243 N CA 0.316 53.422 53.050 0.094 0.000 0.967 243 N CB 1.665 40.188 38.487 0.059 0.000 1.109 243 N HN 0.635 nan 8.380 nan 0.000 0.453 244 T N -2.790 111.808 114.554 0.072 0.000 3.034 244 T HA -0.038 4.312 4.350 0.000 0.000 0.248 244 T C 1.697 176.422 174.700 0.043 0.000 1.040 244 T CA 0.595 62.728 62.100 0.055 0.000 1.107 244 T CB -0.187 68.705 68.868 0.039 0.000 0.932 244 T HN 0.546 nan 8.240 nan 0.000 0.474 245 T N 1.434 116.012 114.554 0.040 0.000 3.374 245 T HA 0.402 4.752 4.350 0.000 0.000 0.212 245 T C 0.989 175.709 174.700 0.035 0.000 0.981 245 T CA 1.036 63.156 62.100 0.032 0.000 2.269 245 T CB -1.337 67.548 68.868 0.029 0.000 1.403 245 T HN 0.723 nan 8.240 nan 0.000 0.350 246 T N 0.789 115.364 114.554 0.035 0.000 2.893 246 T HA 0.604 4.954 4.350 0.000 0.000 0.293 246 T C -0.179 174.549 174.700 0.047 0.000 1.027 246 T CA -1.061 61.062 62.100 0.037 0.000 0.988 246 T CB 0.921 69.805 68.868 0.027 0.000 1.043 246 T HN 0.511 nan 8.240 nan 0.000 0.461 247 R N 2.641 123.178 120.500 0.061 0.000 2.505 247 R HA 0.107 4.447 4.340 0.000 0.000 0.274 247 R C -0.914 175.440 176.300 0.090 0.000 0.955 247 R CA -0.139 56.015 56.100 0.090 0.000 1.109 247 R CB 0.013 30.402 30.300 0.149 0.000 0.890 247 R HN 0.598 nan 8.270 nan 0.000 0.415 248 D N 0.551 121.011 120.400 0.100 0.000 2.210 248 D HA 0.092 4.732 4.640 0.000 0.000 0.249 248 D C 0.595 176.989 176.300 0.156 0.000 1.062 248 D CA -0.166 53.891 54.000 0.096 0.000 0.891 248 D CB 1.599 42.446 40.800 0.079 0.000 1.186 248 D HN 0.306 nan 8.370 nan 0.000 0.432 249 S N 1.017 116.769 115.700 0.088 0.000 2.481 249 S HA -0.105 4.365 4.470 0.000 0.000 0.231 249 S C 1.206 175.902 174.600 0.159 0.000 0.996 249 S CA 0.539 58.780 58.200 0.068 0.000 0.942 249 S CB -0.058 63.130 63.200 -0.019 0.000 0.768 249 S HN 0.488 nan 8.310 nan 0.000 0.520 250 E N 1.410 121.693 120.200 0.139 0.000 2.516 250 E HA -0.003 4.347 4.350 0.000 0.000 0.199 250 E C 0.595 177.304 176.600 0.181 0.000 1.069 250 E CA 0.336 56.826 56.400 0.150 0.000 0.876 250 E CB -0.132 29.643 29.700 0.125 0.000 0.843 250 E HN 0.348 nan 8.360 nan 0.000 0.530 251 N N -0.465 118.334 118.700 0.164 0.000 2.236 251 N HA 0.061 4.801 4.740 0.000 0.000 0.196 251 N C -0.853 174.518 175.510 -0.231 0.000 1.114 251 N CA 0.204 53.241 53.050 -0.023 0.000 0.859 251 N CB 0.412 38.846 38.487 -0.088 0.000 0.982 251 N HN 0.134 nan 8.380 nan 0.000 0.493 252 Y N 0.080 120.263 120.300 -0.195 0.000 2.387 252 Y HA 0.503 5.053 4.550 0.000 0.000 0.336 252 Y C 0.341 176.056 175.900 -0.309 0.000 1.067 252 Y CA -0.891 57.020 58.100 -0.315 0.000 1.114 252 Y CB 1.685 39.981 38.460 -0.273 0.000 1.208 252 Y HN -0.247 nan 8.280 nan 0.000 0.458 253 I N 2.715 123.108 120.570 -0.294 0.000 2.460 253 I HA 0.345 4.515 4.170 0.000 0.000 0.298 253 I C -0.873 175.062 176.117 -0.303 0.000 0.989 253 I CA -0.617 60.583 61.300 -0.166 0.000 1.173 253 I CB 1.425 39.362 38.000 -0.104 0.000 1.338 253 I HN 0.633 nan 8.210 nan 0.000 0.456 254 H N 2.664 121.765 119.070 0.051 0.000 2.679 254 H HA 0.767 5.323 4.556 0.000 0.000 0.360 254 H C -0.047 175.283 175.328 0.003 0.000 1.105 254 H CA -0.426 55.608 56.048 -0.024 0.000 1.196 254 H CB 2.209 31.953 29.762 -0.030 0.000 1.636 254 H HN 0.794 nan 8.280 nan 0.000 0.531 255 G N 1.137 109.908 108.800 -0.048 0.000 2.561 255 G HA2 0.503 4.463 3.960 0.000 0.000 0.310 255 G HA3 0.503 4.463 3.960 0.000 0.000 0.310 255 G C -1.743 172.989 174.900 -0.281 0.000 1.292 255 G CA -0.656 44.392 45.100 -0.087 0.000 0.811 255 G HN 0.521 nan 8.290 nan 0.000 0.482 256 I N 0.884 121.319 120.570 -0.225 0.000 2.534 256 I HA 0.347 4.517 4.170 0.000 0.000 0.286 256 I C 0.284 176.163 176.117 -0.397 0.000 1.094 256 I CA -0.763 60.343 61.300 -0.323 0.000 1.055 256 I CB 1.738 39.588 38.000 -0.249 0.000 1.225 256 I HN 0.894 nan 8.210 nan 0.000 0.435 257 C N 3.945 122.977 119.300 -0.448 0.000 2.547 257 C HA 0.776 5.236 4.460 0.000 0.000 0.411 257 C C -0.739 173.879 174.990 -0.620 0.000 1.424 257 C CA -0.763 58.048 59.018 -0.344 0.000 1.848 257 C CB 1.104 28.856 27.740 0.020 0.000 2.062 257 C HN 0.619 nan 8.230 nan 0.000 0.504 258 Y N -1.420 118.944 120.300 0.107 0.000 2.545 258 Y HA 0.573 5.123 4.550 0.000 0.000 0.348 258 Y C -0.597 175.399 175.900 0.159 0.000 1.002 258 Y CA -0.678 57.488 58.100 0.110 0.000 1.039 258 Y CB 1.324 39.822 38.460 0.064 0.000 1.271 258 Y HN 0.823 nan 8.280 nan 0.000 0.467 259 Y N 2.819 123.237 120.300 0.196 0.000 2.352 259 Y HA 0.634 5.184 4.550 0.000 0.000 0.339 259 Y C -0.935 175.035 175.900 0.118 0.000 0.992 259 Y CA -1.383 56.814 58.100 0.162 0.000 1.100 259 Y CB 1.101 39.691 38.460 0.216 0.000 1.192 259 Y HN 0.590 nan 8.280 nan 0.000 0.458 260 M N 6.347 125.594 119.600 -0.589 0.000 2.113 260 M HA 0.222 4.702 4.480 0.000 0.000 0.352 260 M C 0.331 176.144 176.300 -0.810 0.000 1.170 260 M CA -0.742 54.258 55.300 -0.501 0.000 1.053 260 M CB 1.257 33.673 32.600 -0.307 0.000 1.601 260 M HN 0.872 nan 8.290 nan 0.000 0.459 261 T N -0.297 114.023 114.554 -0.391 0.000 2.795 261 T HA 0.073 4.423 4.350 0.000 0.000 0.314 261 T C 1.254 175.825 174.700 -0.214 0.000 1.069 261 T CA -0.059 61.925 62.100 -0.195 0.000 1.071 261 T CB 0.700 69.379 68.868 -0.315 0.000 0.988 261 T HN 0.791 nan 8.240 nan 0.000 0.543 262 S N 1.285 116.989 115.700 0.007 0.000 2.362 262 S HA -0.103 4.367 4.470 0.000 0.000 0.221 262 S C 1.977 176.610 174.600 0.055 0.000 1.032 262 S CA 0.966 59.210 58.200 0.072 0.000 0.973 262 S CB -1.113 62.217 63.200 0.217 0.000 0.849 262 S HN 0.962 nan 8.310 nan 0.000 0.465 263 Y N 2.653 122.971 120.300 0.030 0.000 2.269 263 Y HA 0.286 4.836 4.550 0.000 0.000 0.294 263 Y C 1.661 177.567 175.900 0.011 0.000 1.120 263 Y CA 0.722 58.835 58.100 0.021 0.000 1.159 263 Y CB -0.532 37.946 38.460 0.028 0.000 1.024 263 Y HN 0.436 nan 8.280 nan 0.000 0.532 264 D N -1.792 118.307 120.400 -0.501 0.000 2.503 264 D HA 0.117 4.757 4.640 0.000 0.000 0.218 264 D C 0.795 176.952 176.300 -0.238 0.000 1.183 264 D CA -0.271 53.569 54.000 -0.266 0.000 0.827 264 D CB 0.155 40.837 40.800 -0.197 0.000 1.034 264 D HN 0.056 nan 8.370 nan 0.000 0.510 265 R N -0.229 120.111 120.500 -0.268 0.000 3.884 265 R HA -0.170 4.170 4.340 0.000 0.000 0.464 265 R C 0.455 176.648 176.300 -0.178 0.000 0.963 265 R CA 1.098 57.083 56.100 -0.192 0.000 1.408 265 R CB -3.176 27.050 30.300 -0.122 0.000 2.054 265 R HN 0.582 nan 8.270 nan 0.000 0.522 266 S N 0.645 116.228 115.700 -0.194 0.000 2.572 266 S HA 0.279 4.749 4.470 0.000 0.000 0.262 266 S C 0.500 175.051 174.600 -0.083 0.000 1.375 266 S CA -0.402 57.725 58.200 -0.122 0.000 0.996 266 S CB 0.765 63.903 63.200 -0.105 0.000 0.892 266 S HN 0.153 nan 8.310 nan 0.000 0.562 267 L N 1.321 122.523 121.223 -0.034 0.000 2.309 267 L HA 0.586 4.926 4.340 0.000 0.000 0.282 267 L C -0.500 176.443 176.870 0.121 0.000 1.036 267 L CA -0.304 54.555 54.840 0.031 0.000 0.806 267 L CB 1.647 43.678 42.059 -0.046 0.000 1.220 267 L HN 0.651 nan 8.230 nan 0.000 0.429 268 V N 4.496 124.539 119.914 0.215 0.000 2.443 268 V HA 0.407 4.527 4.120 0.000 0.000 0.293 268 V C -2.295 173.915 176.094 0.192 0.000 1.021 268 V CA -1.741 60.666 62.300 0.178 0.000 0.848 268 V CB 1.794 33.702 31.823 0.142 0.000 0.998 268 V HN 0.596 nan 8.190 nan 0.000 0.424 269 P HA 0.229 nan 4.420 nan 0.000 0.267 269 P C -0.773 176.460 177.300 -0.113 0.000 1.209 269 P CA 0.241 63.321 63.100 -0.033 0.000 0.763 269 P CB 0.413 32.115 31.700 0.004 0.000 0.816 270 L N 3.917 125.036 121.223 -0.172 0.000 2.322 270 L HA 0.380 4.720 4.340 0.000 0.000 0.281 270 L C 0.399 177.191 176.870 -0.129 0.000 1.014 270 L CA -0.843 53.951 54.840 -0.076 0.000 0.815 270 L CB 1.290 43.408 42.059 0.100 0.000 1.247 270 L HN 0.202 nan 8.230 nan 0.000 0.421 271 N N 2.984 121.625 118.700 -0.098 0.000 2.411 271 N HA 0.307 5.048 4.740 0.000 0.000 0.259 271 N C -0.649 174.736 175.510 -0.208 0.000 1.103 271 N CA -0.173 52.791 53.050 -0.143 0.000 0.954 271 N CB 0.977 39.409 38.487 -0.093 0.000 1.085 271 N HN 0.359 nan 8.380 nan 0.000 0.485 272 I N 1.544 121.880 120.570 -0.390 0.000 2.392 272 I HA 0.490 4.660 4.170 0.000 0.000 0.295 272 I C -0.371 175.431 176.117 -0.525 0.000 0.985 272 I CA -0.405 60.502 61.300 -0.656 0.000 1.221 272 I CB 1.084 38.452 38.000 -1.053 0.000 1.366 272 I HN 0.498 nan 8.210 nan 0.000 0.467 273 S N 7.660 123.064 115.700 -0.494 0.000 2.614 273 S HA 0.663 5.133 4.470 0.000 0.000 0.275 273 S C -1.050 173.256 174.600 -0.489 0.000 1.161 273 S CA -0.745 57.197 58.200 -0.430 0.000 0.969 273 S CB 0.784 63.855 63.200 -0.215 0.000 1.059 273 S HN 0.480 nan 8.310 nan 0.000 0.482 274 I N 4.363 124.606 120.570 -0.545 0.000 2.354 274 I HA 0.369 4.539 4.170 0.000 0.000 0.286 274 I C -0.064 175.628 176.117 -0.709 0.000 1.007 274 I CA -0.540 60.358 61.300 -0.671 0.000 1.167 274 I CB 1.622 39.173 38.000 -0.749 0.000 1.320 274 I HN 0.705 nan 8.210 nan 0.000 0.458 275 M N 7.674 126.808 119.600 -0.778 0.000 2.144 275 M HA 0.462 4.942 4.480 0.000 0.000 0.356 275 M C -1.438 174.421 176.300 -0.735 0.000 1.217 275 M CA -0.293 54.440 55.300 -0.945 0.000 1.087 275 M CB 0.802 32.758 32.600 -1.075 0.000 1.609 275 M HN 0.500 nan 8.290 nan 0.000 0.467 276 L N 6.367 127.165 121.223 -0.708 0.000 2.272 276 L HA 0.394 4.734 4.340 0.000 0.000 0.289 276 L C 0.416 176.994 176.870 -0.487 0.000 1.032 276 L CA -0.686 53.785 54.840 -0.615 0.000 0.810 276 L CB 0.821 42.384 42.059 -0.826 0.000 1.205 276 L HN 0.961 nan 8.230 nan 0.000 0.422 277 N N 1.539 119.969 118.700 -0.450 0.000 1.222 277 N HA -0.396 4.344 4.740 0.000 0.000 0.134 277 N C 1.123 176.119 175.510 -0.858 0.000 0.787 277 N CA 1.427 54.004 53.050 -0.789 0.000 0.929 277 N CB -0.869 37.097 38.487 -0.868 0.000 1.170 277 N HN 0.873 nan 8.380 nan 0.000 0.541 278 S N -1.624 113.456 115.700 -1.034 0.000 1.539 278 S HA -0.260 4.210 4.470 0.000 0.000 0.239 278 S C -0.440 174.057 174.600 -0.172 0.000 0.755 278 S CA 2.007 59.931 58.200 -0.460 0.000 1.322 278 S CB -0.586 62.444 63.200 -0.284 0.000 1.628 278 S HN 0.705 nan 8.310 nan 0.000 0.515 279 R N 1.446 121.918 120.500 -0.047 0.000 2.575 279 R HA 0.586 4.926 4.340 0.000 0.000 0.293 279 R C -0.500 176.071 176.300 0.451 0.000 0.983 279 R CA 0.119 56.357 56.100 0.231 0.000 0.887 279 R CB 1.428 31.802 30.300 0.123 0.000 1.184 279 R HN 0.471 nan 8.270 nan 0.000 0.445 280 T N 1.850 116.635 114.554 0.385 0.000 2.856 280 T HA 0.582 4.932 4.350 0.000 0.000 0.283 280 T C 0.863 175.567 174.700 0.006 0.000 1.008 280 T CA -0.727 61.477 62.100 0.173 0.000 0.997 280 T CB 0.640 69.448 68.868 -0.100 0.000 0.992 280 T HN 0.628 nan 8.240 nan 0.000 0.454 281 I N 1.606 122.092 120.570 -0.138 0.000 3.833 281 I HA 0.561 4.731 4.170 0.000 0.000 0.328 281 I C 0.102 176.111 176.117 -0.180 0.000 1.554 281 I CA -0.682 60.525 61.300 -0.155 0.000 1.116 281 I CB 0.301 38.183 38.000 -0.198 0.000 1.182 281 I HN 0.450 nan 8.210 nan 0.000 0.459 282 S N 0.322 115.916 115.700 -0.175 0.000 2.586 282 S HA 0.231 4.701 4.470 0.000 0.000 0.277 282 S C 0.764 175.286 174.600 -0.130 0.000 1.131 282 S CA 0.121 58.231 58.200 -0.150 0.000 0.848 282 S CB 1.324 64.412 63.200 -0.185 0.000 1.091 282 S HN 0.353 nan 8.310 nan 0.000 0.453 283 S N 2.837 118.479 115.700 -0.097 0.000 2.442 283 S HA -0.079 4.391 4.470 0.000 0.000 0.236 283 S C 1.221 175.770 174.600 -0.086 0.000 1.007 283 S CA 1.109 59.257 58.200 -0.088 0.000 0.965 283 S CB -0.546 62.616 63.200 -0.062 0.000 0.773 283 S HN 0.678 nan 8.310 nan 0.000 0.504 284 N N 1.428 120.082 118.700 -0.077 0.000 2.354 284 N HA 0.104 4.844 4.740 0.000 0.000 0.179 284 N C 0.237 175.723 175.510 -0.040 0.000 1.021 284 N CA 0.373 53.396 53.050 -0.046 0.000 0.887 284 N CB -0.408 38.062 38.487 -0.028 0.000 0.974 284 N HN 0.308 nan 8.380 nan 0.000 0.437 285 V N 1.145 121.010 119.914 -0.082 0.000 2.655 285 V HA 0.225 4.345 4.120 0.000 0.000 0.300 285 V C 1.101 177.112 176.094 -0.139 0.000 1.044 285 V CA 0.279 62.553 62.300 -0.044 0.000 1.095 285 V CB 1.246 33.026 31.823 -0.070 0.000 0.952 285 V HN 0.239 nan 8.190 nan 0.000 0.485 286 A N 3.521 126.315 122.820 -0.042 0.000 2.377 286 A HA 0.506 4.826 4.320 0.000 0.000 0.209 286 A C 0.028 177.339 177.584 -0.456 0.000 1.359 286 A CA 0.159 52.016 52.037 -0.300 0.000 1.026 286 A CB 0.526 19.434 19.000 -0.153 0.000 1.224 286 A HN 0.695 nan 8.150 nan 0.000 0.528 287 Y N -1.509 119.011 120.300 0.366 0.000 2.571 287 Y HA 0.671 5.221 4.550 0.000 0.000 0.341 287 Y C -0.140 176.111 175.900 0.586 0.000 1.076 287 Y CA -0.601 57.793 58.100 0.489 0.000 1.029 287 Y CB 1.952 40.573 38.460 0.270 0.000 1.308 287 Y HN 0.283 nan 8.280 nan 0.000 0.461 288 A N 2.346 125.493 122.820 0.545 0.000 2.520 288 A HA 0.883 5.203 4.320 0.000 0.000 0.298 288 A C -1.811 175.778 177.584 0.009 0.000 1.051 288 A CA -0.559 51.657 52.037 0.298 0.000 0.690 288 A CB 1.131 20.299 19.000 0.280 0.000 1.281 288 A HN 0.645 nan 8.150 nan 0.000 0.402 289 I N 1.467 121.993 120.570 -0.073 0.000 2.478 289 I HA 0.389 4.559 4.170 0.000 0.000 0.287 289 I C -0.453 175.399 176.117 -0.442 0.000 1.042 289 I CA -0.246 60.872 61.300 -0.304 0.000 1.067 289 I CB 2.191 40.087 38.000 -0.174 0.000 1.233 289 I HN 0.810 nan 8.210 nan 0.000 0.431 290 Q N 6.622 126.069 119.800 -0.589 0.000 2.341 290 Q HA 0.509 4.849 4.340 0.000 0.000 0.268 290 Q C -1.831 173.815 176.000 -0.591 0.000 1.013 290 Q CA -0.550 54.971 55.803 -0.471 0.000 0.798 290 Q CB 1.312 29.837 28.738 -0.355 0.000 1.253 290 Q HN 0.472 nan 8.270 nan 0.000 0.457 291 F N 2.146 121.949 119.950 -0.245 0.000 2.408 291 F HA 0.374 4.901 4.527 0.000 0.000 0.344 291 F C 0.268 175.857 175.800 -0.351 0.000 1.112 291 F CA -0.507 57.250 58.000 -0.405 0.000 1.096 291 F CB 1.490 40.264 39.000 -0.375 0.000 1.129 291 F HN 0.521 nan 8.300 nan 0.000 0.486 292 E N 4.164 124.158 120.200 -0.344 0.000 2.283 292 E HA 0.184 4.534 4.350 0.000 0.000 0.258 292 E C -1.602 174.848 176.600 -0.249 0.000 0.893 292 E CA -0.543 55.761 56.400 -0.160 0.000 0.798 292 E CB 0.997 30.643 29.700 -0.091 0.000 1.242 292 E HN 0.554 nan 8.360 nan 0.000 0.414 293 W N 3.156 124.461 121.300 0.008 0.000 2.438 293 W HA 0.417 5.077 4.660 0.000 0.000 0.324 293 W C 0.049 176.570 176.519 0.003 0.000 1.119 293 W CA -0.768 56.572 57.345 -0.008 0.000 1.221 293 W CB 1.553 31.027 29.460 0.023 0.000 1.253 293 W HN 0.427 nan 8.180 nan 0.000 0.555 294 N N 3.161 121.963 118.700 0.171 0.000 2.480 294 N HA 0.180 4.920 4.740 0.000 0.000 0.289 294 N C -1.462 174.055 175.510 0.011 0.000 1.073 294 N CA -0.585 52.513 53.050 0.079 0.000 0.885 294 N CB 2.471 40.969 38.487 0.018 0.000 1.421 294 N HN 0.156 nan 8.380 nan 0.000 0.503 295 L N 2.898 124.104 121.223 -0.028 0.000 2.350 295 L HA 0.465 4.805 4.340 0.000 0.000 0.275 295 L C -0.195 176.601 176.870 -0.123 0.000 1.099 295 L CA 0.078 54.807 54.840 -0.185 0.000 0.808 295 L CB 0.410 42.213 42.059 -0.426 0.000 1.149 295 L HN 0.656 nan 8.230 nan 0.000 0.442 296 N N 3.750 122.371 118.700 -0.132 0.000 2.976 296 N HA 0.612 5.352 4.740 0.000 0.000 0.249 296 N C -1.912 173.550 175.510 -0.080 0.000 1.258 296 N CA -0.076 52.922 53.050 -0.086 0.000 0.864 296 N CB 0.860 39.312 38.487 -0.060 0.000 1.551 296 N HN 0.907 nan 8.380 nan 0.000 0.607 297 A N 1.606 124.381 122.820 -0.075 0.000 2.527 297 A HA 0.679 4.999 4.320 0.000 0.000 0.293 297 A C 0.703 178.266 177.584 -0.034 0.000 1.117 297 A CA -0.085 51.919 52.037 -0.054 0.000 0.723 297 A CB 1.138 20.099 19.000 -0.066 0.000 1.313 297 A HN 0.625 nan 8.150 nan 0.000 0.411 298 K N 0.084 120.473 120.400 -0.019 0.000 2.280 298 K HA 0.137 4.457 4.320 0.000 0.000 0.202 298 K C 0.459 177.054 176.600 -0.007 0.000 1.047 298 K CA 2.106 58.387 56.287 -0.010 0.000 0.942 298 K CB -0.705 31.794 32.500 -0.003 0.000 0.739 298 K HN 1.068 nan 8.250 nan 0.000 0.457 299 E N -1.274 118.922 120.200 -0.008 0.000 2.375 299 E HA 0.340 4.691 4.350 0.000 0.000 0.280 299 E C -0.722 175.875 176.600 -0.005 0.000 0.972 299 E CA -0.400 55.999 56.400 -0.001 0.000 0.782 299 E CB 1.110 30.818 29.700 0.013 0.000 1.229 299 E HN 0.091 nan 8.360 nan 0.000 0.439 300 S N 1.618 117.317 115.700 -0.002 0.000 2.552 300 S HA 0.089 4.559 4.470 0.000 0.000 0.289 300 S C -1.679 172.943 174.600 0.037 0.000 1.304 300 S CA -0.551 57.647 58.200 -0.003 0.000 1.063 300 S CB 0.442 63.651 63.200 0.014 0.000 0.848 300 S HN 0.519 nan 8.310 nan 0.000 0.499 301 P HA 0.094 nan 4.420 nan 0.000 0.219 301 P C 0.180 177.638 177.300 0.264 0.000 1.150 301 P CA 1.131 64.309 63.100 0.130 0.000 0.814 301 P CB 0.166 31.892 31.700 0.044 0.000 0.787 302 E N -1.416 118.899 120.200 0.192 0.000 2.281 302 E HA 0.351 4.701 4.350 0.000 0.000 0.262 302 E C 0.312 176.968 176.600 0.092 0.000 0.933 302 E CA -0.245 56.278 56.400 0.203 0.000 0.809 302 E CB 1.602 31.427 29.700 0.208 0.000 1.242 302 E HN -0.092 nan 8.360 nan 0.000 0.418 303 S N -0.048 115.680 115.700 0.046 0.000 2.733 303 S HA 0.257 4.727 4.470 0.000 0.000 0.247 303 S C 0.293 174.897 174.600 0.007 0.000 1.043 303 S CA -0.347 57.853 58.200 -0.001 0.000 1.066 303 S CB 0.244 63.407 63.200 -0.061 0.000 1.045 303 S HN 0.372 nan 8.310 nan 0.000 0.586 304 N N 0.014 118.734 118.700 0.033 0.000 3.116 304 N HA 0.465 5.205 4.740 0.000 0.000 0.244 304 N C -1.835 173.701 175.510 0.043 0.000 1.485 304 N CA -0.745 52.322 53.050 0.028 0.000 0.884 304 N CB 0.632 39.129 38.487 0.017 0.000 1.415 304 N HN 0.047 nan 8.380 nan 0.000 0.524 305 I N 1.314 121.900 120.570 0.027 0.000 2.752 305 I HA 0.365 4.535 4.170 0.000 0.000 0.289 305 I C 0.458 176.599 176.117 0.040 0.000 1.197 305 I CA 0.820 62.132 61.300 0.020 0.000 1.432 305 I CB -0.184 37.819 38.000 0.005 0.000 1.359 305 I HN 0.547 nan 8.210 nan 0.000 0.571 306 A N 3.883 126.729 122.820 0.042 0.000 2.540 306 A HA 0.575 4.895 4.320 0.000 0.000 0.297 306 A C -0.315 177.301 177.584 0.053 0.000 1.056 306 A CA -0.750 51.333 52.037 0.078 0.000 0.700 306 A CB 0.641 19.740 19.000 0.166 0.000 1.280 306 A HN 0.549 nan 8.150 nan 0.000 0.398 307 T N 2.818 117.397 114.554 0.041 0.000 2.792 307 T HA 0.172 4.522 4.350 0.000 0.000 0.286 307 T C 0.447 175.175 174.700 0.047 0.000 0.970 307 T CA 0.557 62.660 62.100 0.005 0.000 1.187 307 T CB -0.370 68.494 68.868 -0.007 0.000 0.915 307 T HN 0.537 nan 8.240 nan 0.000 0.529 308 L N 5.717 126.898 121.223 -0.070 0.000 2.418 308 L HA 0.303 4.643 4.340 0.000 0.000 0.274 308 L C 0.250 177.090 176.870 -0.050 0.000 1.135 308 L CA -0.127 54.634 54.840 -0.132 0.000 0.870 308 L CB 0.206 41.964 42.059 -0.501 0.000 1.154 308 L HN 0.773 nan 8.230 nan 0.000 0.462 309 T N -0.052 114.582 114.554 0.134 0.000 2.890 309 T HA 0.355 4.705 4.350 0.000 0.000 0.295 309 T C -0.141 174.611 174.700 0.087 0.000 0.993 309 T CA -0.679 61.437 62.100 0.025 0.000 0.979 309 T CB 1.339 70.197 68.868 -0.017 0.000 0.967 309 T HN 0.615 nan 8.240 nan 0.000 0.441 310 T N 0.714 115.235 114.554 -0.054 0.000 2.744 310 T HA 0.514 4.864 4.350 0.000 0.000 0.291 310 T C 0.560 175.280 174.700 0.033 0.000 0.957 310 T CA -0.591 61.502 62.100 -0.012 0.000 1.002 310 T CB 0.969 69.677 68.868 -0.266 0.000 0.919 310 T HN 0.874 nan 8.240 nan 0.000 0.468 311 S N 4.834 120.594 115.700 0.099 0.000 2.553 311 S HA 0.109 4.579 4.470 0.000 0.000 0.293 311 S C -2.244 172.363 174.600 0.012 0.000 1.296 311 S CA -0.785 57.464 58.200 0.082 0.000 1.046 311 S CB -0.617 62.688 63.200 0.175 0.000 0.810 311 S HN 0.660 nan 8.310 nan 0.000 0.505 312 P HA 0.149 nan 4.420 nan 0.000 0.263 312 P C -0.985 175.977 177.300 -0.563 0.000 1.195 312 P CA 0.164 63.008 63.100 -0.426 0.000 0.762 312 P CB -0.025 31.395 31.700 -0.467 0.000 0.799 313 F N 5.632 125.235 119.950 -0.579 0.000 2.449 313 F HA 0.541 5.068 4.527 0.000 0.000 0.342 313 F C -1.225 174.375 175.800 -0.333 0.000 1.127 313 F CA -1.381 56.325 58.000 -0.489 0.000 0.975 313 F CB 0.528 39.463 39.000 -0.107 0.000 1.146 313 F HN 0.111 nan 8.300 nan 0.000 0.444 314 F N 7.180 126.800 119.950 -0.550 0.000 2.397 314 F HA 0.668 5.195 4.527 0.000 0.000 0.331 314 F C -0.364 175.051 175.800 -0.641 0.000 1.090 314 F CA -0.871 56.848 58.000 -0.469 0.000 1.065 314 F CB 0.976 39.842 39.000 -0.222 0.000 1.184 314 F HN 0.466 nan 8.300 nan 0.000 0.499 315 F N -1.461 118.338 119.950 -0.252 0.000 2.869 315 F HA 0.885 5.412 4.527 0.000 0.000 0.325 315 F C -1.076 174.693 175.800 -0.052 0.000 1.184 315 F CA -1.400 56.486 58.000 -0.189 0.000 0.951 315 F CB 1.511 40.427 39.000 -0.141 0.000 1.421 315 F HN 0.298 nan 8.300 nan 0.000 0.501 316 S N -0.421 115.417 115.700 0.231 0.000 2.537 316 S HA 0.653 5.123 4.470 0.000 0.000 0.271 316 S C -2.116 172.621 174.600 0.228 0.000 1.148 316 S CA -0.770 57.462 58.200 0.054 0.000 0.868 316 S CB 1.824 65.021 63.200 -0.005 0.000 1.115 316 S HN 1.007 nan 8.310 nan 0.000 0.461 317 Y N -0.839 119.588 120.300 0.211 0.000 2.571 317 Y HA 0.717 5.267 4.550 0.000 0.000 0.341 317 Y C -1.016 175.036 175.900 0.253 0.000 1.076 317 Y CA -1.524 56.736 58.100 0.267 0.000 1.029 317 Y CB 0.264 38.851 38.460 0.212 0.000 1.308 317 Y HN 0.551 nan 8.280 nan 0.000 0.461 318 I N 4.963 125.850 120.570 0.530 0.000 2.581 318 I HA 0.144 4.314 4.170 0.000 0.000 0.285 318 I C 0.596 176.906 176.117 0.321 0.000 1.129 318 I CA 0.074 61.524 61.300 0.251 0.000 1.397 318 I CB 0.219 38.245 38.000 0.042 0.000 1.399 318 I HN 0.735 nan 8.210 nan 0.000 0.537 319 R N 4.607 125.224 120.500 0.196 0.000 2.532 319 R HA 0.455 4.795 4.340 0.000 0.000 0.272 319 R C -0.255 176.096 176.300 0.085 0.000 1.032 319 R CA -0.846 55.372 56.100 0.197 0.000 1.089 319 R CB 1.012 31.350 30.300 0.063 0.000 1.098 319 R HN 0.387 nan 8.270 nan 0.000 0.526 320 E N 0.878 121.122 120.200 0.073 0.000 2.408 320 E HA 0.030 4.380 4.350 0.000 0.000 0.259 320 E C -1.072 175.522 176.600 -0.010 0.000 1.110 320 E CA 0.095 56.522 56.400 0.044 0.000 0.929 320 E CB 0.656 30.384 29.700 0.046 0.000 0.971 320 E HN 0.549 nan 8.360 nan 0.000 0.438 321 D N 1.621 122.022 120.400 0.001 0.000 2.313 321 D HA 0.112 4.752 4.640 0.000 0.000 0.247 321 D C 0.224 176.505 176.300 -0.031 0.000 1.094 321 D CA -0.144 53.843 54.000 -0.023 0.000 0.925 321 D CB 0.845 41.639 40.800 -0.009 0.000 1.188 321 D HN 0.438 nan 8.370 nan 0.000 0.430 322 D N 0.146 120.516 120.400 -0.051 0.000 2.133 322 D HA -0.144 4.496 4.640 0.000 0.000 0.195 322 D C 1.190 177.480 176.300 -0.016 0.000 0.997 322 D CA 1.482 55.453 54.000 -0.049 0.000 0.840 322 D CB -0.517 40.250 40.800 -0.056 0.000 0.947 322 D HN 0.561 nan 8.370 nan 0.000 0.452 323 N N 0.000 118.696 118.700 -0.006 0.000 1.763 323 N HA 0.000 4.740 4.740 0.000 0.000 0.220 323 N CA 0.000 53.056 53.050 0.009 0.000 0.885 323 N CB 0.000 38.492 38.487 0.008 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667