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_G DATA FIRST_RESID 130 DATA SEQUENCE SINTLWTGIK PPPNCQIVEN TDTNDGKLTL VLVKNGGLVN GYVSLVGVSD DATA SEQUENCE TVNQMFTQKS ATIQLRLYFD SSGNLLTDES NLKIPLKNKS XXXXXXXXXS DATA SEQUENCE SKAFMPSTTA YPFNTTXRDS ENYIHGICYY MTSYDRSLVP LNISIMLNSR DATA SEQUENCE TISSNVAYAI QFEWNLNAKE SPESNIATLT TSPFFFSYIR ED 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 0.000 174.590 174.600 -0.016 0.000 1.055 130 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 130 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 131 I N 1.339 121.910 120.570 0.002 0.000 2.532 131 I HA 0.648 4.818 4.170 0.000 0.000 0.292 131 I C 0.280 176.434 176.117 0.062 0.000 1.014 131 I CA -0.494 60.814 61.300 0.012 0.000 1.340 131 I CB 1.209 39.219 38.000 0.017 0.000 1.422 131 I HN 0.712 nan 8.210 nan 0.000 0.528 132 N N 2.343 121.086 118.700 0.072 0.000 2.301 132 N HA 0.147 4.887 4.740 0.000 0.000 0.247 132 N C -1.074 174.593 175.510 0.262 0.000 1.347 132 N CA -0.416 52.725 53.050 0.152 0.000 0.844 132 N CB 0.145 38.623 38.487 -0.015 0.000 1.332 132 N HN 0.432 nan 8.380 nan 0.000 0.494 133 T N 1.394 115.994 114.554 0.077 0.000 2.815 133 T HA 0.432 4.782 4.350 0.000 0.000 0.289 133 T C -1.310 173.116 174.700 -0.456 0.000 1.000 133 T CA -0.469 61.520 62.100 -0.185 0.000 0.958 133 T CB 1.570 70.159 68.868 -0.465 0.000 0.944 133 T HN 0.143 nan 8.240 nan 0.000 0.442 134 L N 6.414 127.250 121.223 -0.644 0.000 2.294 134 L HA 0.844 5.184 4.340 0.000 0.000 0.283 134 L C -1.380 175.404 176.870 -0.145 0.000 1.015 134 L CA -0.326 54.113 54.840 -0.668 0.000 0.831 134 L CB 0.325 41.559 42.059 -1.376 0.000 1.217 134 L HN 0.760 nan 8.230 nan 0.000 0.420 135 W N 2.546 123.765 121.300 -0.135 0.000 3.098 135 W HA 0.602 5.262 4.660 -0.000 0.000 0.367 135 W C 0.354 176.869 176.519 -0.007 0.000 1.163 135 W CA -0.490 56.831 57.345 -0.040 0.000 1.113 135 W CB 0.072 29.511 29.460 -0.035 0.000 1.501 135 W HN 0.460 nan 8.180 nan 0.000 0.598 136 T N -1.078 113.546 114.554 0.116 0.000 3.081 136 T HA 0.454 4.804 4.350 0.000 0.000 0.255 136 T C 0.906 175.395 174.700 -0.351 0.000 1.113 136 T CA 0.821 62.884 62.100 -0.061 0.000 1.082 136 T CB -0.755 68.085 68.868 -0.046 0.000 0.939 136 T HN 1.971 nan 8.240 nan 0.000 0.506 137 G N 1.115 109.287 108.800 -1.046 0.000 2.690 137 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 137 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 137 G C -0.646 173.667 174.900 -0.979 0.000 1.277 137 G CA -0.691 43.566 45.100 -1.405 0.000 0.799 137 G HN 0.570 nan 8.290 nan 0.000 0.613 138 I N 0.865 120.895 120.570 -0.900 0.000 2.529 138 I HA 0.293 4.463 4.170 0.000 0.000 0.284 138 I C 1.060 177.009 176.117 -0.280 0.000 1.082 138 I CA 0.075 61.077 61.300 -0.497 0.000 1.406 138 I CB 1.135 38.919 38.000 -0.360 0.000 1.405 138 I HN 0.778 nan 8.210 nan 0.000 0.548 139 K N 3.374 123.662 120.400 -0.187 0.000 3.419 139 K HA -0.138 4.182 4.320 0.000 0.000 0.272 139 K C -2.436 174.093 176.600 -0.117 0.000 0.973 139 K CA 0.019 56.235 56.287 -0.118 0.000 0.749 139 K CB -1.335 31.110 32.500 -0.092 0.000 1.403 139 K HN 0.331 nan 8.250 nan 0.000 0.456 140 P HA 0.230 nan 4.420 nan 0.000 0.274 140 P C -2.464 174.790 177.300 -0.076 0.000 1.231 140 P CA -1.274 61.760 63.100 -0.110 0.000 0.790 140 P CB 0.425 32.059 31.700 -0.111 0.000 0.951 141 P HA 0.250 nan 4.420 nan 0.000 0.278 141 P C -2.453 174.820 177.300 -0.045 0.000 1.238 141 P CA -1.802 61.269 63.100 -0.048 0.000 0.794 141 P CB -0.996 30.680 31.700 -0.039 0.000 0.955 142 P HA -0.117 nan 4.420 nan 0.000 0.248 142 P C 0.103 177.382 177.300 -0.034 0.000 1.127 142 P CA 0.992 64.067 63.100 -0.042 0.000 0.801 142 P CB -0.481 31.197 31.700 -0.037 0.000 0.732 143 N N 1.637 120.316 118.700 -0.035 0.000 2.241 143 N HA 0.125 4.865 4.740 0.000 0.000 0.238 143 N C -0.654 174.848 175.510 -0.014 0.000 1.244 143 N CA -0.430 52.605 53.050 -0.024 0.000 0.880 143 N CB -0.451 38.020 38.487 -0.027 0.000 1.179 143 N HN 0.350 nan 8.380 nan 0.000 0.513 144 C N -1.821 117.469 119.300 -0.018 0.000 3.307 144 C HA 0.593 5.053 4.460 0.000 0.000 0.333 144 C C -1.516 173.469 174.990 -0.008 0.000 1.291 144 C CA -1.026 57.990 59.018 -0.005 0.000 1.273 144 C CB 1.146 28.888 27.740 0.003 0.000 1.580 144 C HN 0.251 nan 8.230 nan 0.000 0.481 145 Q N 1.416 121.220 119.800 0.007 0.000 2.372 145 Q HA 0.520 4.860 4.340 0.000 0.000 0.259 145 Q C 0.390 176.398 176.000 0.013 0.000 0.993 145 Q CA -0.389 55.417 55.803 0.005 0.000 0.854 145 Q CB 1.944 30.689 28.738 0.012 0.000 1.231 145 Q HN 0.747 nan 8.270 nan 0.000 0.462 146 I N 0.930 121.498 120.570 -0.003 0.000 2.364 146 I HA -0.030 4.140 4.170 0.000 0.000 0.241 146 I C 0.541 176.663 176.117 0.009 0.000 1.082 146 I CA 0.288 61.588 61.300 0.001 0.000 1.401 146 I CB 0.354 38.330 38.000 -0.039 0.000 1.126 146 I HN 0.305 nan 8.210 nan 0.000 0.429 147 V N 2.855 122.767 119.914 -0.004 0.000 2.617 147 V HA -0.132 3.988 4.120 0.000 0.000 0.304 147 V C 0.664 176.765 176.094 0.013 0.000 1.040 147 V CA 0.073 62.374 62.300 0.002 0.000 1.149 147 V CB 0.022 31.841 31.823 -0.007 0.000 0.914 147 V HN 0.374 nan 8.190 nan 0.000 0.487 148 E N 5.954 126.165 120.200 0.019 0.000 2.341 148 E HA -0.003 4.347 4.350 0.000 0.000 0.256 148 E C 0.211 176.821 176.600 0.017 0.000 1.125 148 E CA -0.059 56.355 56.400 0.024 0.000 0.939 148 E CB -0.139 29.577 29.700 0.027 0.000 0.991 148 E HN 0.724 nan 8.360 nan 0.000 0.458 149 N N 2.906 121.616 118.700 0.017 0.000 2.400 149 N HA -0.154 4.586 4.740 0.000 0.000 0.278 149 N C -1.949 173.566 175.510 0.007 0.000 1.405 149 N CA 1.211 54.269 53.050 0.012 0.000 0.709 149 N CB -0.818 37.676 38.487 0.011 0.000 0.896 149 N HN 0.589 nan 8.380 nan 0.000 0.495 150 T N 1.590 116.148 114.554 0.006 0.000 2.830 150 T HA 0.416 4.766 4.350 0.000 0.000 0.322 150 T C 0.230 174.930 174.700 0.001 0.000 1.501 150 T CA -0.022 62.078 62.100 0.001 0.000 1.036 150 T CB 0.862 69.728 68.868 -0.003 0.000 1.379 150 T HN 0.226 nan 8.240 nan 0.000 0.493 151 D N 0.709 121.108 120.400 -0.001 0.000 2.162 151 D HA 0.166 4.806 4.640 0.000 0.000 0.205 151 D C 0.673 176.971 176.300 -0.003 0.000 0.964 151 D CA 1.010 55.010 54.000 -0.002 0.000 0.847 151 D CB 0.230 41.028 40.800 -0.002 0.000 0.988 151 D HN 0.472 nan 8.370 nan 0.000 0.480 152 T N 0.935 115.485 114.554 -0.007 0.000 2.922 152 T HA 0.287 4.637 4.350 0.000 0.000 0.285 152 T C -0.030 174.663 174.700 -0.012 0.000 1.005 152 T CA -0.757 61.337 62.100 -0.010 0.000 1.061 152 T CB 0.856 69.716 68.868 -0.013 0.000 1.007 152 T HN -0.082 nan 8.240 nan 0.000 0.502 153 N N 2.726 121.417 118.700 -0.015 0.000 2.497 153 N HA 0.182 4.922 4.740 0.000 0.000 0.271 153 N C 0.353 175.846 175.510 -0.029 0.000 1.142 153 N CA -0.441 52.598 53.050 -0.019 0.000 0.965 153 N CB 0.784 39.260 38.487 -0.020 0.000 1.077 153 N HN 0.685 nan 8.380 nan 0.000 0.462 154 D N -1.097 119.281 120.400 -0.035 0.000 2.500 154 D HA 0.193 4.833 4.640 0.000 0.000 0.217 154 D C 0.257 176.515 176.300 -0.069 0.000 1.159 154 D CA -0.326 53.645 54.000 -0.049 0.000 0.828 154 D CB 0.012 40.784 40.800 -0.046 0.000 1.039 154 D HN 0.422 nan 8.370 nan 0.000 0.512 155 G N -0.034 108.726 108.800 -0.068 0.000 2.662 155 G HA2 0.493 4.453 3.960 0.000 0.000 0.302 155 G HA3 0.493 4.453 3.960 0.000 0.000 0.302 155 G C -1.054 173.797 174.900 -0.082 0.000 1.389 155 G CA -0.987 44.057 45.100 -0.093 0.000 0.998 155 G HN -0.060 nan 8.290 nan 0.000 0.502 156 K N 1.784 122.126 120.400 -0.097 0.000 2.300 156 K HA 0.259 4.579 4.320 0.000 0.000 0.264 156 K C -0.814 175.731 176.600 -0.093 0.000 1.083 156 K CA -0.671 55.566 56.287 -0.083 0.000 0.958 156 K CB 1.727 34.180 32.500 -0.078 0.000 1.318 156 K HN 0.285 nan 8.250 nan 0.000 0.448 157 L N 2.849 124.028 121.223 -0.074 0.000 2.260 157 L HA 0.219 4.559 4.340 0.000 0.000 0.289 157 L C -0.514 176.335 176.870 -0.034 0.000 1.057 157 L CA 0.377 55.177 54.840 -0.067 0.000 0.811 157 L CB 1.234 43.265 42.059 -0.047 0.000 1.184 157 L HN 0.372 nan 8.230 nan 0.000 0.429 158 T N 6.768 121.317 114.554 -0.007 0.000 2.743 158 T HA 0.535 4.885 4.350 0.000 0.000 0.293 158 T C -0.813 173.966 174.700 0.132 0.000 0.945 158 T CA -0.063 62.066 62.100 0.049 0.000 1.030 158 T CB 0.546 69.478 68.868 0.107 0.000 0.912 158 T HN 0.478 nan 8.240 nan 0.000 0.483 159 L N 5.710 127.022 121.223 0.148 0.000 2.438 159 L HA 0.704 5.044 4.340 0.000 0.000 0.270 159 L C -1.369 175.684 176.870 0.306 0.000 0.972 159 L CA -0.661 54.323 54.840 0.240 0.000 0.831 159 L CB 1.780 43.956 42.059 0.196 0.000 1.273 159 L HN 0.399 nan 8.230 nan 0.000 0.405 160 V N 6.323 126.454 119.914 0.362 0.000 2.407 160 V HA 0.516 4.636 4.120 0.000 0.000 0.291 160 V C -0.251 175.961 176.094 0.197 0.000 1.018 160 V CA -0.533 61.955 62.300 0.314 0.000 0.842 160 V CB 1.523 33.499 31.823 0.256 0.000 0.996 160 V HN 0.619 nan 8.190 nan 0.000 0.426 161 L N 5.152 126.459 121.223 0.140 0.000 2.322 161 L HA 0.740 5.080 4.340 0.000 0.000 0.281 161 L C -0.765 176.171 176.870 0.111 0.000 1.014 161 L CA -0.827 54.072 54.840 0.098 0.000 0.815 161 L CB 2.121 44.285 42.059 0.176 0.000 1.247 161 L HN 0.349 nan 8.230 nan 0.000 0.421 162 V N 3.032 122.995 119.914 0.081 0.000 2.531 162 V HA 0.255 4.375 4.120 0.000 0.000 0.301 162 V C -0.004 176.112 176.094 0.036 0.000 1.034 162 V CA -0.995 61.356 62.300 0.086 0.000 0.865 162 V CB 2.091 33.897 31.823 -0.029 0.000 0.995 162 V HN 0.639 nan 8.190 nan 0.000 0.424 163 K N 3.639 124.050 120.400 0.019 0.000 2.419 163 K HA 0.142 4.462 4.320 0.000 0.000 0.282 163 K C -0.209 176.320 176.600 -0.119 0.000 1.056 163 K CA 0.186 56.368 56.287 -0.175 0.000 1.035 163 K CB 0.128 32.426 32.500 -0.336 0.000 0.921 163 K HN 0.554 nan 8.250 nan 0.000 0.472 164 N N 2.671 121.301 118.700 -0.116 0.000 2.675 164 N HA 0.192 4.932 4.740 0.000 0.000 0.254 164 N C -0.023 175.438 175.510 -0.081 0.000 1.224 164 N CA 0.689 53.683 53.050 -0.093 0.000 0.777 164 N CB 0.843 39.275 38.487 -0.091 0.000 1.256 164 N HN 0.765 nan 8.380 nan 0.000 0.531 165 G N 2.095 110.849 108.800 -0.077 0.000 2.583 165 G HA2 -0.328 3.632 3.960 0.000 0.000 0.292 165 G HA3 -0.328 3.632 3.960 0.000 0.000 0.292 165 G C 1.015 175.880 174.900 -0.059 0.000 1.203 165 G CA 0.247 45.310 45.100 -0.061 0.000 0.987 165 G HN 0.794 nan 8.290 nan 0.000 0.554 166 G N -0.107 108.670 108.800 -0.038 0.000 2.534 166 G HA2 0.386 4.346 3.960 0.000 0.000 0.217 166 G HA3 0.386 4.346 3.960 0.000 0.000 0.217 166 G C 0.906 175.803 174.900 -0.004 0.000 1.128 166 G CA 1.313 46.400 45.100 -0.022 0.000 0.784 166 G HN 0.755 nan 8.290 nan 0.000 0.542 167 L N -0.717 120.494 121.223 -0.021 0.000 2.335 167 L HA 0.658 4.998 4.340 0.000 0.000 0.268 167 L C -0.329 176.486 176.870 -0.092 0.000 1.016 167 L CA -1.185 53.643 54.840 -0.020 0.000 0.805 167 L CB 1.841 43.881 42.059 -0.031 0.000 1.311 167 L HN -0.250 nan 8.230 nan 0.000 0.456 168 V N 0.152 119.945 119.914 -0.202 0.000 2.581 168 V HA 0.376 4.496 4.120 0.000 0.000 0.303 168 V C -0.665 175.206 176.094 -0.371 0.000 1.041 168 V CA -0.686 61.427 62.300 -0.311 0.000 0.907 168 V CB 1.912 33.439 31.823 -0.493 0.000 0.994 168 V HN 0.632 nan 8.190 nan 0.000 0.442 169 N N 2.420 120.952 118.700 -0.280 0.000 2.419 169 N HA 0.627 5.367 4.740 0.000 0.000 0.277 169 N C 0.004 175.264 175.510 -0.416 0.000 1.006 169 N CA -0.023 52.840 53.050 -0.311 0.000 0.923 169 N CB 1.860 40.231 38.487 -0.193 0.000 1.140 169 N HN 0.899 nan 8.380 nan 0.000 0.488 170 G N 0.755 109.081 108.800 -0.789 0.000 2.416 170 G HA2 0.492 4.452 3.960 0.000 0.000 0.329 170 G HA3 0.492 4.452 3.960 0.000 0.000 0.329 170 G C -1.741 172.793 174.900 -0.610 0.000 1.173 170 G CA -0.259 44.091 45.100 -1.250 0.000 0.929 170 G HN 0.451 nan 8.290 nan 0.000 0.475 171 Y N 1.665 121.839 120.300 -0.211 0.000 2.386 171 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 171 Y C -1.314 174.741 175.900 0.258 0.000 1.002 171 Y CA -1.102 57.074 58.100 0.127 0.000 1.068 171 Y CB 2.297 40.851 38.460 0.157 0.000 1.203 171 Y HN 0.630 nan 8.280 nan 0.000 0.443 172 V N 6.350 126.296 119.914 0.053 0.000 2.711 172 V HA 0.790 4.910 4.120 0.000 0.000 0.304 172 V C -1.692 174.426 176.094 0.040 0.000 1.097 172 V CA 0.261 62.644 62.300 0.139 0.000 0.906 172 V CB 1.822 33.763 31.823 0.198 0.000 1.015 172 V HN 0.978 nan 8.190 nan 0.000 0.427 173 S N 6.892 122.620 115.700 0.048 0.000 2.549 173 S HA 0.879 5.349 4.470 0.000 0.000 0.280 173 S C -1.544 173.016 174.600 -0.066 0.000 1.109 173 S CA -0.738 57.473 58.200 0.017 0.000 0.905 173 S CB 1.968 65.164 63.200 -0.007 0.000 1.081 173 S HN 1.174 nan 8.310 nan 0.000 0.477 174 L N 2.352 123.437 121.223 -0.230 0.000 2.354 174 L HA 0.879 5.219 4.340 0.000 0.000 0.269 174 L C -1.439 175.267 176.870 -0.273 0.000 1.005 174 L CA -0.593 54.023 54.840 -0.373 0.000 0.819 174 L CB 2.042 43.592 42.059 -0.847 0.000 1.311 174 L HN 0.744 nan 8.230 nan 0.000 0.423 175 V N 3.033 122.816 119.914 -0.220 0.000 2.686 175 V HA 0.700 4.820 4.120 0.000 0.000 0.306 175 V C 0.347 176.337 176.094 -0.174 0.000 1.065 175 V CA -0.583 61.617 62.300 -0.168 0.000 0.894 175 V CB 1.529 33.289 31.823 -0.105 0.000 1.004 175 V HN 0.914 nan 8.190 nan 0.000 0.424 176 G N 2.109 110.800 108.800 -0.182 0.000 2.415 176 G HA2 0.485 4.445 3.960 0.000 0.000 0.269 176 G HA3 0.485 4.445 3.960 0.000 0.000 0.269 176 G C 0.422 175.253 174.900 -0.116 0.000 1.209 176 G CA -0.089 44.908 45.100 -0.171 0.000 0.835 176 G HN 0.543 nan 8.290 nan 0.000 0.534 177 V N 1.498 121.353 119.914 -0.098 0.000 2.870 177 V HA 0.080 4.200 4.120 0.000 0.000 0.232 177 V C 1.747 177.804 176.094 -0.061 0.000 1.161 177 V CA 1.136 63.393 62.300 -0.071 0.000 1.204 177 V CB -0.431 31.356 31.823 -0.060 0.000 1.003 177 V HN 0.839 nan 8.190 nan 0.000 0.499 178 S N 0.955 116.618 115.700 -0.061 0.000 2.568 178 S HA -0.001 4.469 4.470 0.000 0.000 0.282 178 S C 0.674 175.243 174.600 -0.053 0.000 1.338 178 S CA -0.126 58.044 58.200 -0.049 0.000 1.045 178 S CB 0.642 63.816 63.200 -0.043 0.000 0.873 178 S HN 0.386 nan 8.310 nan 0.000 0.516 179 D N 1.866 122.242 120.400 -0.039 0.000 2.149 179 D HA -0.108 4.532 4.640 0.000 0.000 0.198 179 D C 2.284 178.560 176.300 -0.040 0.000 0.990 179 D CA 2.053 56.031 54.000 -0.036 0.000 0.839 179 D CB -0.965 39.820 40.800 -0.024 0.000 0.948 179 D HN 0.906 nan 8.370 nan 0.000 0.460 180 T N -1.515 113.018 114.554 -0.036 0.000 2.803 180 T HA -0.123 4.227 4.350 0.000 0.000 0.269 180 T C 2.087 176.757 174.700 -0.051 0.000 1.052 180 T CA 1.075 63.155 62.100 -0.034 0.000 1.136 180 T CB -0.574 68.278 68.868 -0.025 0.000 0.864 180 T HN -0.003 nan 8.240 nan 0.000 0.467 181 V N 2.520 122.390 119.914 -0.074 0.000 2.407 181 V HA -0.027 4.093 4.120 0.000 0.000 0.245 181 V C 2.314 178.308 176.094 -0.166 0.000 1.041 181 V CA 1.532 63.761 62.300 -0.118 0.000 1.040 181 V CB -0.570 31.172 31.823 -0.135 0.000 0.671 181 V HN 0.542 nan 8.190 nan 0.000 0.455 182 N N 0.067 118.686 118.700 -0.135 0.000 2.571 182 N HA -0.076 4.664 4.740 0.000 0.000 0.189 182 N C 1.512 176.970 175.510 -0.086 0.000 1.154 182 N CA 0.573 53.540 53.050 -0.138 0.000 0.907 182 N CB 0.095 38.531 38.487 -0.084 0.000 0.977 182 N HN 0.616 nan 8.380 nan 0.000 0.449 183 Q N -0.394 119.368 119.800 -0.063 0.000 2.378 183 Q HA 0.258 4.598 4.340 0.000 0.000 0.216 183 Q C 1.768 177.773 176.000 0.009 0.000 0.892 183 Q CA -0.062 55.731 55.803 -0.016 0.000 0.931 183 Q CB 0.276 29.008 28.738 -0.010 0.000 1.086 183 Q HN 0.352 nan 8.270 nan 0.000 0.528 184 M N -0.101 119.487 119.600 -0.020 0.000 2.144 184 M HA -0.151 4.329 4.480 0.000 0.000 0.260 184 M C 0.645 177.093 176.300 0.247 0.000 1.067 184 M CA 1.414 56.752 55.300 0.063 0.000 1.095 184 M CB -0.143 32.461 32.600 0.008 0.000 1.365 184 M HN 0.115 nan 8.290 nan 0.000 0.406 185 F N 0.481 120.356 119.950 -0.124 0.000 2.676 185 F HA 0.070 4.597 4.527 0.000 0.000 0.300 185 F C 2.118 177.868 175.800 -0.084 0.000 1.160 185 F CA 0.407 58.309 58.000 -0.163 0.000 1.401 185 F CB -1.475 37.314 39.000 -0.352 0.000 1.037 185 F HN 0.195 nan 8.300 nan 0.000 0.522 186 T N -3.382 111.243 114.554 0.117 0.000 3.122 186 T HA 0.142 4.492 4.350 0.000 0.000 0.250 186 T C 0.645 175.365 174.700 0.034 0.000 1.067 186 T CA -0.042 62.096 62.100 0.063 0.000 0.966 186 T CB 0.174 69.069 68.868 0.044 0.000 1.002 186 T HN -0.067 nan 8.240 nan 0.000 0.542 187 Q N 0.800 120.617 119.800 0.030 0.000 2.241 187 Q HA 0.472 4.812 4.340 0.000 0.000 0.262 187 Q C 0.756 176.738 176.000 -0.031 0.000 1.014 187 Q CA -0.670 55.136 55.803 0.004 0.000 0.885 187 Q CB 1.886 30.633 28.738 0.015 0.000 1.311 187 Q HN 0.158 nan 8.270 nan 0.000 0.461 188 K N 0.297 120.679 120.400 -0.030 0.000 2.147 188 K HA -0.069 4.251 4.320 0.000 0.000 0.205 188 K C 0.691 177.246 176.600 -0.075 0.000 1.049 188 K CA 1.202 57.462 56.287 -0.046 0.000 0.936 188 K CB 0.224 32.706 32.500 -0.029 0.000 0.722 188 K HN 0.690 nan 8.250 nan 0.000 0.446 189 S N -1.449 114.215 115.700 -0.060 0.000 2.579 189 S HA 0.771 5.241 4.470 0.000 0.000 0.272 189 S C -1.323 173.261 174.600 -0.027 0.000 1.141 189 S CA -0.798 57.362 58.200 -0.067 0.000 0.843 189 S CB 2.523 65.699 63.200 -0.041 0.000 1.122 189 S HN 0.119 nan 8.310 nan 0.000 0.468 190 A N 0.773 123.588 122.820 -0.009 0.000 2.608 190 A HA 0.855 5.175 4.320 0.000 0.000 0.292 190 A C -0.805 176.834 177.584 0.091 0.000 1.066 190 A CA -0.779 51.299 52.037 0.069 0.000 0.676 190 A CB 1.316 20.419 19.000 0.170 0.000 1.277 190 A HN 0.999 nan 8.150 nan 0.000 0.413 191 T N 0.958 115.574 114.554 0.103 0.000 2.893 191 T HA 0.710 5.060 4.350 0.000 0.000 0.293 191 T C -0.825 173.956 174.700 0.136 0.000 1.027 191 T CA -0.176 61.995 62.100 0.117 0.000 0.988 191 T CB 1.054 69.971 68.868 0.081 0.000 1.043 191 T HN 0.513 nan 8.240 nan 0.000 0.461 192 I N 2.308 122.993 120.570 0.191 0.000 2.534 192 I HA 0.390 4.560 4.170 0.000 0.000 0.288 192 I C -0.617 175.662 176.117 0.270 0.000 1.077 192 I CA -0.611 60.808 61.300 0.199 0.000 1.051 192 I CB 2.329 40.434 38.000 0.175 0.000 1.234 192 I HN 0.469 nan 8.210 nan 0.000 0.425 193 Q N 7.727 127.646 119.800 0.197 0.000 2.490 193 Q HA 0.499 4.839 4.340 0.000 0.000 0.255 193 Q C -1.922 174.184 176.000 0.177 0.000 0.997 193 Q CA -0.568 55.345 55.803 0.183 0.000 0.709 193 Q CB 1.429 30.235 28.738 0.112 0.000 1.255 193 Q HN 0.642 nan 8.270 nan 0.000 0.486 194 L N 5.059 126.434 121.223 0.255 0.000 2.265 194 L HA 0.571 4.911 4.340 0.000 0.000 0.288 194 L C -0.010 176.963 176.870 0.172 0.000 1.058 194 L CA -0.559 54.413 54.840 0.220 0.000 0.809 194 L CB 0.731 42.965 42.059 0.291 0.000 1.179 194 L HN 0.513 nan 8.230 nan 0.000 0.429 195 R N 4.680 125.217 120.500 0.062 0.000 2.534 195 R HA 0.740 5.080 4.340 0.000 0.000 0.301 195 R C -1.481 174.692 176.300 -0.212 0.000 0.961 195 R CA -0.831 55.201 56.100 -0.113 0.000 0.871 195 R CB 1.566 31.754 30.300 -0.188 0.000 1.170 195 R HN 0.500 nan 8.270 nan 0.000 0.446 196 L N 3.238 124.307 121.223 -0.256 0.000 2.329 196 L HA 0.552 4.892 4.340 0.000 0.000 0.279 196 L C -1.011 175.633 176.870 -0.376 0.000 1.014 196 L CA -1.210 53.505 54.840 -0.209 0.000 0.814 196 L CB 1.072 43.170 42.059 0.065 0.000 1.257 196 L HN 0.574 nan 8.230 nan 0.000 0.424 197 Y N 1.527 121.768 120.300 -0.100 0.000 2.446 197 Y HA 0.628 5.178 4.550 0.000 0.000 0.345 197 Y C -0.462 175.331 175.900 -0.178 0.000 0.984 197 Y CA -0.579 57.543 58.100 0.037 0.000 1.058 197 Y CB 2.061 40.550 38.460 0.048 0.000 1.220 197 Y HN 0.276 nan 8.280 nan 0.000 0.455 198 F N 0.844 120.995 119.950 0.336 0.000 2.593 198 F HA 0.414 4.941 4.527 0.000 0.000 0.320 198 F C -0.227 175.738 175.800 0.276 0.000 1.060 198 F CA -1.114 57.058 58.000 0.286 0.000 0.940 198 F CB 1.612 40.794 39.000 0.304 0.000 1.268 198 F HN 0.521 nan 8.300 nan 0.000 0.475 199 D N -1.059 119.579 120.400 0.397 0.000 2.478 199 D HA 0.215 4.855 4.640 0.000 0.000 0.263 199 D C 1.080 177.575 176.300 0.325 0.000 1.153 199 D CA -0.261 53.897 54.000 0.264 0.000 1.038 199 D CB 0.408 41.306 40.800 0.165 0.000 1.120 199 D HN 0.434 nan 8.370 nan 0.000 0.564 200 S N -0.569 115.253 115.700 0.204 0.000 2.392 200 S HA -0.235 4.235 4.470 0.000 0.000 0.232 200 S C 1.688 176.453 174.600 0.275 0.000 1.041 200 S CA 1.416 59.744 58.200 0.214 0.000 1.026 200 S CB -0.918 62.348 63.200 0.110 0.000 0.845 200 S HN 0.407 nan 8.310 nan 0.000 0.465 201 S N 0.552 116.382 115.700 0.216 0.000 2.527 201 S HA 0.409 4.879 4.470 0.000 0.000 0.222 201 S C 1.482 176.194 174.600 0.187 0.000 0.985 201 S CA 0.499 58.805 58.200 0.176 0.000 0.921 201 S CB -0.164 63.118 63.200 0.136 0.000 0.772 201 S HN 1.202 nan 8.310 nan 0.000 0.529 202 G N 2.008 110.963 108.800 0.258 0.000 2.131 202 G HA2 -0.197 3.763 3.960 0.000 0.000 0.223 202 G HA3 -0.197 3.763 3.960 0.000 0.000 0.223 202 G C -0.308 174.825 174.900 0.389 0.000 0.990 202 G CA -0.454 44.778 45.100 0.220 0.000 0.671 202 G HN 0.430 nan 8.290 nan 0.000 0.521 203 N N -0.156 118.754 118.700 0.350 0.000 2.508 203 N HA 0.534 5.274 4.740 0.000 0.000 0.285 203 N C 0.130 175.774 175.510 0.223 0.000 1.144 203 N CA -0.664 52.557 53.050 0.284 0.000 0.978 203 N CB 1.567 40.151 38.487 0.163 0.000 1.180 203 N HN 0.233 nan 8.380 nan 0.000 0.484 204 L N 1.188 122.432 121.223 0.034 0.000 2.453 204 L HA 0.141 4.481 4.340 0.000 0.000 0.272 204 L C -0.135 176.668 176.870 -0.113 0.000 1.182 204 L CA 0.264 54.943 54.840 -0.267 0.000 0.858 204 L CB 0.029 41.959 42.059 -0.215 0.000 1.120 204 L HN 0.378 nan 8.230 nan 0.000 0.474 205 L N 5.979 127.128 121.223 -0.125 0.000 2.389 205 L HA 0.089 4.429 4.340 0.000 0.000 0.265 205 L C 1.644 178.504 176.870 -0.016 0.000 1.167 205 L CA -0.091 54.737 54.840 -0.020 0.000 1.045 205 L CB -0.113 41.963 42.059 0.029 0.000 1.351 205 L HN 0.880 nan 8.230 nan 0.000 0.419 206 T N -0.359 114.183 114.554 -0.020 0.000 2.760 206 T HA -0.222 4.128 4.350 0.000 0.000 0.269 206 T C 1.251 175.958 174.700 0.011 0.000 1.047 206 T CA 1.992 64.087 62.100 -0.009 0.000 1.139 206 T CB 0.042 68.908 68.868 -0.003 0.000 0.855 206 T HN 0.492 nan 8.240 nan 0.000 0.471 207 D N 0.068 120.474 120.400 0.012 0.000 2.249 207 D HA 0.074 4.714 4.640 0.000 0.000 0.205 207 D C 2.149 178.463 176.300 0.022 0.000 0.962 207 D CA 0.723 54.731 54.000 0.013 0.000 0.860 207 D CB -0.083 40.719 40.800 0.003 0.000 0.955 207 D HN 0.581 nan 8.370 nan 0.000 0.505 208 E N -0.182 120.037 120.200 0.031 0.000 2.318 208 E HA 0.095 4.445 4.350 0.000 0.000 0.193 208 E C 0.215 176.930 176.600 0.193 0.000 0.998 208 E CA 0.231 56.654 56.400 0.039 0.000 0.859 208 E CB 0.454 30.105 29.700 -0.080 0.000 0.812 208 E HN -0.030 nan 8.360 nan 0.000 0.492 209 S N 0.636 116.451 115.700 0.192 0.000 2.654 209 S HA 0.183 4.653 4.470 0.000 0.000 0.283 209 S C 0.402 175.062 174.600 0.101 0.000 1.180 209 S CA -0.724 57.589 58.200 0.189 0.000 1.021 209 S CB 1.228 64.472 63.200 0.073 0.000 1.018 209 S HN 0.118 nan 8.310 nan 0.000 0.532 210 N N 0.241 118.994 118.700 0.088 0.000 2.457 210 N HA 0.042 4.782 4.740 0.000 0.000 0.180 210 N C -0.113 175.426 175.510 0.049 0.000 1.050 210 N CA 0.187 53.279 53.050 0.069 0.000 0.906 210 N CB -0.161 38.374 38.487 0.080 0.000 0.968 210 N HN 0.364 nan 8.380 nan 0.000 0.445 211 L N 1.141 122.390 121.223 0.043 0.000 2.281 211 L HA 0.211 4.551 4.340 0.000 0.000 0.285 211 L C 0.422 177.299 176.870 0.012 0.000 1.074 211 L CA 0.133 54.991 54.840 0.029 0.000 0.817 211 L CB 0.813 42.893 42.059 0.035 0.000 1.168 211 L HN -0.127 nan 8.230 nan 0.000 0.434 212 K N 5.884 126.289 120.400 0.009 0.000 2.358 212 K HA 0.401 4.721 4.320 0.000 0.000 0.197 212 K C -0.411 176.191 176.600 0.003 0.000 1.025 212 K CA 0.330 56.620 56.287 0.006 0.000 1.104 212 K CB 0.221 32.724 32.500 0.005 0.000 0.855 212 K HN 0.530 nan 8.250 nan 0.000 0.531 213 I N 2.176 122.748 120.570 0.004 0.000 2.498 213 I HA 0.254 4.424 4.170 0.000 0.000 0.290 213 I C -2.450 173.677 176.117 0.016 0.000 1.032 213 I CA -2.479 58.825 61.300 0.007 0.000 1.073 213 I CB 2.150 40.151 38.000 0.002 0.000 1.251 213 I HN -0.244 nan 8.210 nan 0.000 0.426 214 P HA 0.146 nan 4.420 nan 0.000 0.270 214 P C -0.787 176.554 177.300 0.068 0.000 1.227 214 P CA -0.168 62.956 63.100 0.039 0.000 0.788 214 P CB 0.500 32.226 31.700 0.044 0.000 0.926 215 L N 1.213 122.497 121.223 0.103 0.000 2.350 215 L HA 0.405 4.745 4.340 0.000 0.000 0.275 215 L C 0.965 177.903 176.870 0.115 0.000 1.099 215 L CA -0.362 54.557 54.840 0.133 0.000 0.808 215 L CB 0.476 42.639 42.059 0.172 0.000 1.149 215 L HN 0.424 nan 8.230 nan 0.000 0.442 216 K N 1.305 121.800 120.400 0.158 0.000 2.350 216 K HA 0.496 4.816 4.320 0.000 0.000 0.241 216 K C -0.941 175.717 176.600 0.096 0.000 0.994 216 K CA -0.962 55.405 56.287 0.135 0.000 0.839 216 K CB 1.700 34.298 32.500 0.164 0.000 1.244 216 K HN 0.416 nan 8.250 nan 0.000 0.443 217 N N 0.609 119.313 118.700 0.006 0.000 2.364 217 N HA 0.035 4.775 4.740 0.000 0.000 0.264 217 N C 0.047 175.468 175.510 -0.147 0.000 1.263 217 N CA -0.418 52.557 53.050 -0.126 0.000 0.959 217 N CB 0.846 39.288 38.487 -0.075 0.000 1.204 217 N HN 0.566 nan 8.380 nan 0.000 0.550 218 K N -0.002 120.200 120.400 -0.330 0.000 2.444 218 K HA 0.092 4.412 4.320 0.000 0.000 0.193 218 K C -0.207 176.337 176.600 -0.094 0.000 1.024 218 K CA 0.187 56.280 56.287 -0.323 0.000 1.077 218 K CB 0.239 32.384 32.500 -0.593 0.000 0.833 218 K HN 0.346 nan 8.250 nan 0.000 0.517 230 S N 1.412 117.206 115.700 0.157 0.000 2.650 230 S HA 0.039 4.509 4.470 0.000 0.000 0.219 230 S C 1.760 176.469 174.600 0.182 0.000 0.960 230 S CA 0.215 58.561 58.200 0.245 0.000 0.925 230 S CB -0.067 63.240 63.200 0.179 0.000 0.775 230 S HN 0.732 nan 8.310 nan 0.000 0.525 231 K N 2.098 122.538 120.400 0.067 0.000 2.160 231 K HA -0.148 4.172 4.320 0.000 0.000 0.206 231 K C 2.091 178.629 176.600 -0.104 0.000 1.047 231 K CA 1.263 57.511 56.287 -0.065 0.000 0.930 231 K CB -0.308 32.198 32.500 0.010 0.000 0.720 231 K HN 0.378 nan 8.250 nan 0.000 0.450 232 A N 0.237 123.020 122.820 -0.062 0.000 2.024 232 A HA -0.142 4.178 4.320 0.000 0.000 0.220 232 A C 1.677 179.091 177.584 -0.284 0.000 1.164 232 A CA 1.299 53.212 52.037 -0.207 0.000 0.643 232 A CB -0.593 18.207 19.000 -0.334 0.000 0.806 232 A HN 0.375 nan 8.150 nan 0.000 0.451 233 F N -0.877 119.022 119.950 -0.085 0.000 2.664 233 F HA 0.163 4.690 4.527 -0.000 0.000 0.296 233 F C 1.156 176.924 175.800 -0.053 0.000 1.125 233 F CA 0.000 57.976 58.000 -0.041 0.000 1.444 233 F CB -0.190 38.789 39.000 -0.035 0.000 1.114 233 F HN 0.027 nan 8.300 nan 0.000 0.576 234 M N 1.347 120.866 119.600 -0.136 0.000 2.250 234 M HA 0.096 4.576 4.480 0.000 0.000 0.325 234 M C -2.319 173.864 176.300 -0.195 0.000 1.084 234 M CA -2.293 52.754 55.300 -0.422 0.000 1.161 234 M CB -0.671 31.215 32.600 -1.190 0.000 1.481 234 M HN -0.264 nan 8.290 nan 0.000 0.449 235 P HA 0.073 nan 4.420 nan 0.000 0.276 235 P C -0.234 177.125 177.300 0.098 0.000 1.253 235 P CA -0.181 62.744 63.100 -0.291 0.000 0.766 235 P CB 0.418 31.783 31.700 -0.557 0.000 0.845 236 S N 2.850 118.642 115.700 0.154 0.000 2.715 236 S HA -0.065 4.405 4.470 0.000 0.000 0.318 236 S C 1.123 175.788 174.600 0.109 0.000 1.242 236 S CA 0.466 58.732 58.200 0.110 0.000 1.044 236 S CB -0.337 62.853 63.200 -0.017 0.000 0.760 236 S HN 0.463 nan 8.310 nan 0.000 0.501 237 T N 4.454 119.094 114.554 0.143 0.000 3.067 237 T HA -0.011 4.339 4.350 0.000 0.000 0.261 237 T C 1.792 176.508 174.700 0.027 0.000 1.110 237 T CA 1.187 63.352 62.100 0.108 0.000 1.113 237 T CB -0.207 68.740 68.868 0.131 0.000 0.917 237 T HN 0.745 nan 8.240 nan 0.000 0.499 238 T N 1.676 116.221 114.554 -0.014 0.000 2.894 238 T HA 0.209 4.559 4.350 0.000 0.000 0.258 238 T C 2.481 177.095 174.700 -0.143 0.000 1.043 238 T CA 0.773 62.841 62.100 -0.054 0.000 1.141 238 T CB -0.291 68.550 68.868 -0.044 0.000 0.873 238 T HN 0.409 nan 8.240 nan 0.000 0.449 239 A N 0.785 123.438 122.820 -0.280 0.000 1.898 239 A HA 0.142 4.462 4.320 0.000 0.000 0.214 239 A C 0.274 177.424 177.584 -0.723 0.000 1.183 239 A CA 0.678 52.356 52.037 -0.598 0.000 0.622 239 A CB -0.338 18.101 19.000 -0.934 0.000 0.824 239 A HN 0.571 nan 8.150 nan 0.000 0.444 240 Y N -0.266 119.992 120.300 -0.071 0.000 2.787 240 Y HA 0.418 4.968 4.550 0.000 0.000 0.352 240 Y C -2.846 172.945 175.900 -0.181 0.000 1.027 240 Y CA -3.728 54.289 58.100 -0.139 0.000 1.219 240 Y CB 0.136 38.472 38.460 -0.206 0.000 1.110 240 Y HN 0.100 nan 8.280 nan 0.000 0.614 241 P HA 0.059 nan 4.420 nan 0.000 0.272 241 P C -0.499 176.739 177.300 -0.102 0.000 1.240 241 P CA -0.087 63.001 63.100 -0.020 0.000 0.791 241 P CB 0.795 32.503 31.700 0.013 0.000 0.978 242 F N 0.820 120.767 119.950 -0.005 0.000 2.394 242 F HA 0.278 4.805 4.527 0.000 0.000 0.340 242 F C 1.185 176.985 175.800 -0.000 0.000 1.105 242 F CA 0.322 58.317 58.000 -0.007 0.000 1.124 242 F CB 0.577 39.563 39.000 -0.023 0.000 1.145 242 F HN 0.141 nan 8.300 nan 0.000 0.505 243 N N 0.525 119.329 118.700 0.173 0.000 2.384 243 N HA 0.246 4.986 4.740 0.000 0.000 0.301 243 N C -0.865 174.706 175.510 0.102 0.000 1.133 243 N CA -0.320 52.795 53.050 0.107 0.000 0.853 243 N CB 2.084 40.611 38.487 0.067 0.000 1.241 243 N HN 0.524 nan 8.380 nan 0.000 0.502 244 T N -0.049 114.546 114.554 0.069 0.000 2.758 244 T HA 0.567 4.917 4.350 0.000 0.000 0.285 244 T C 0.285 175.011 174.700 0.044 0.000 0.981 244 T CA 0.552 62.683 62.100 0.052 0.000 0.965 244 T CB -0.019 68.871 68.868 0.037 0.000 0.927 244 T HN 0.944 nan 8.240 nan 0.000 0.448 248 D N 1.557 122.027 120.400 0.117 0.000 3.139 248 D HA -0.119 4.521 4.640 0.000 0.000 0.212 248 D C 1.203 177.621 176.300 0.197 0.000 1.084 248 D CA 1.084 55.152 54.000 0.113 0.000 0.777 248 D CB 0.924 41.766 40.800 0.070 0.000 1.156 248 D HN 0.462 nan 8.370 nan 0.000 0.537 249 S N 2.483 118.279 115.700 0.160 0.000 2.507 249 S HA -0.137 4.333 4.470 0.000 0.000 0.235 249 S C 1.256 175.988 174.600 0.219 0.000 0.988 249 S CA 0.593 58.903 58.200 0.184 0.000 0.944 249 S CB -0.148 63.081 63.200 0.048 0.000 0.762 249 S HN 0.662 nan 8.310 nan 0.000 0.526 250 E N 1.251 121.549 120.200 0.164 0.000 2.511 250 E HA 0.069 4.419 4.350 0.000 0.000 0.196 250 E C 0.620 177.331 176.600 0.186 0.000 1.066 250 E CA 0.217 56.710 56.400 0.155 0.000 0.871 250 E CB -0.165 29.602 29.700 0.112 0.000 0.863 250 E HN 0.489 nan 8.360 nan 0.000 0.520 251 N N -0.320 118.471 118.700 0.151 0.000 2.280 251 N HA 0.035 4.775 4.740 0.000 0.000 0.192 251 N C -0.832 174.517 175.510 -0.268 0.000 1.109 251 N CA 0.267 53.298 53.050 -0.033 0.000 0.855 251 N CB 0.339 38.732 38.487 -0.157 0.000 0.974 251 N HN 0.134 nan 8.380 nan 0.000 0.482 252 Y N 0.241 120.442 120.300 -0.166 0.000 2.342 252 Y HA 0.478 5.028 4.550 0.000 0.000 0.334 252 Y C 0.412 176.096 175.900 -0.361 0.000 1.067 252 Y CA -0.786 57.112 58.100 -0.335 0.000 1.128 252 Y CB 1.520 39.783 38.460 -0.328 0.000 1.200 252 Y HN -0.227 nan 8.280 nan 0.000 0.464 253 I N 3.586 123.957 120.570 -0.331 0.000 2.377 253 I HA 0.338 4.508 4.170 0.000 0.000 0.293 253 I C -0.734 175.167 176.117 -0.360 0.000 0.987 253 I CA -0.579 60.597 61.300 -0.206 0.000 1.185 253 I CB 1.173 39.110 38.000 -0.105 0.000 1.341 253 I HN 0.644 nan 8.210 nan 0.000 0.455 254 H N 2.883 121.983 119.070 0.050 0.000 2.679 254 H HA 0.846 5.402 4.556 0.000 0.000 0.367 254 H C 0.123 175.459 175.328 0.014 0.000 1.162 254 H CA -0.503 55.529 56.048 -0.027 0.000 1.181 254 H CB 2.242 31.981 29.762 -0.037 0.000 1.693 254 H HN 0.792 nan 8.280 nan 0.000 0.538 255 G N 0.380 109.169 108.800 -0.018 0.000 2.490 255 G HA2 0.470 4.430 3.960 0.000 0.000 0.308 255 G HA3 0.470 4.430 3.960 0.000 0.000 0.308 255 G C -1.793 172.968 174.900 -0.232 0.000 1.286 255 G CA -0.712 44.372 45.100 -0.027 0.000 0.825 255 G HN 0.521 nan 8.290 nan 0.000 0.479 256 I N 0.820 121.281 120.570 -0.181 0.000 2.512 256 I HA 0.381 4.551 4.170 0.000 0.000 0.287 256 I C 0.253 176.115 176.117 -0.425 0.000 1.069 256 I CA -0.791 60.317 61.300 -0.320 0.000 1.056 256 I CB 1.799 39.643 38.000 -0.260 0.000 1.229 256 I HN 0.890 nan 8.210 nan 0.000 0.429 257 C N 3.767 122.786 119.300 -0.469 0.000 2.564 257 C HA 0.792 5.252 4.460 0.000 0.000 0.381 257 C C -0.747 173.893 174.990 -0.583 0.000 1.297 257 C CA -0.792 58.001 59.018 -0.374 0.000 1.846 257 C CB 1.121 28.862 27.740 0.002 0.000 2.198 257 C HN 0.637 nan 8.230 nan 0.000 0.507 258 Y N -1.211 119.161 120.300 0.119 0.000 2.536 258 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 258 Y C -0.534 175.471 175.900 0.175 0.000 1.000 258 Y CA -0.712 57.463 58.100 0.124 0.000 1.051 258 Y CB 1.332 39.835 38.460 0.072 0.000 1.259 258 Y HN 0.836 nan 8.280 nan 0.000 0.468 259 Y N 2.434 122.867 120.300 0.222 0.000 2.377 259 Y HA 0.647 5.197 4.550 0.000 0.000 0.339 259 Y C -1.023 174.955 175.900 0.130 0.000 1.011 259 Y CA -1.491 56.718 58.100 0.182 0.000 1.093 259 Y CB 1.208 39.827 38.460 0.265 0.000 1.201 259 Y HN 0.608 nan 8.280 nan 0.000 0.455 260 M N 6.242 125.429 119.600 -0.689 0.000 2.113 260 M HA 0.224 4.704 4.480 0.000 0.000 0.352 260 M C 0.218 175.976 176.300 -0.903 0.000 1.170 260 M CA -0.748 54.205 55.300 -0.579 0.000 1.053 260 M CB 1.259 33.659 32.600 -0.333 0.000 1.601 260 M HN 0.873 nan 8.290 nan 0.000 0.459 261 T N -0.415 113.870 114.554 -0.449 0.000 2.855 261 T HA 0.079 4.429 4.350 0.000 0.000 0.314 261 T C 1.212 175.794 174.700 -0.198 0.000 1.077 261 T CA -0.149 61.835 62.100 -0.193 0.000 1.095 261 T CB 0.710 69.418 68.868 -0.267 0.000 0.987 261 T HN 0.779 nan 8.240 nan 0.000 0.546 262 S N 1.024 116.760 115.700 0.060 0.000 2.496 262 S HA -0.022 4.448 4.470 0.000 0.000 0.224 262 S C 1.625 176.297 174.600 0.121 0.000 0.996 262 S CA 0.456 58.717 58.200 0.101 0.000 0.927 262 S CB -0.864 62.461 63.200 0.209 0.000 0.774 262 S HN 0.964 nan 8.310 nan 0.000 0.524 263 Y N 1.798 122.111 120.300 0.023 0.000 2.500 263 Y HA 0.405 4.955 4.550 0.000 0.000 0.284 263 Y C 1.231 177.134 175.900 0.006 0.000 1.118 263 Y CA 0.304 58.414 58.100 0.016 0.000 1.241 263 Y CB -0.165 38.310 38.460 0.026 0.000 1.171 263 Y HN 0.368 nan 8.280 nan 0.000 0.540 264 D N -1.240 118.885 120.400 -0.458 0.000 2.556 264 D HA 0.118 4.758 4.640 0.000 0.000 0.237 264 D C 0.561 176.712 176.300 -0.249 0.000 1.296 264 D CA -0.320 53.518 54.000 -0.270 0.000 0.807 264 D CB 0.090 40.754 40.800 -0.226 0.000 1.084 264 D HN 0.078 nan 8.370 nan 0.000 0.510 265 R N -0.077 120.258 120.500 -0.274 0.000 4.010 265 R HA -0.177 4.163 4.340 0.000 0.000 0.409 265 R C 0.305 176.487 176.300 -0.196 0.000 1.120 265 R CA 1.112 57.087 56.100 -0.208 0.000 1.244 265 R CB -3.400 26.820 30.300 -0.134 0.000 1.799 265 R HN 0.580 nan 8.270 nan 0.000 0.559 266 S N 0.688 116.254 115.700 -0.222 0.000 2.566 266 S HA 0.352 4.822 4.470 0.000 0.000 0.280 266 S C 0.569 175.106 174.600 -0.106 0.000 1.343 266 S CA -0.637 57.474 58.200 -0.148 0.000 1.036 266 S CB 0.989 64.105 63.200 -0.139 0.000 0.866 266 S HN 0.184 nan 8.310 nan 0.000 0.526 267 L N 1.892 123.079 121.223 -0.059 0.000 2.334 267 L HA 0.555 4.895 4.340 0.000 0.000 0.277 267 L C -0.395 176.533 176.870 0.097 0.000 1.075 267 L CA -0.201 54.641 54.840 0.002 0.000 0.804 267 L CB 1.586 43.601 42.059 -0.073 0.000 1.174 267 L HN 0.645 nan 8.230 nan 0.000 0.438 268 V N 3.123 123.161 119.914 0.206 0.000 2.443 268 V HA 0.410 4.530 4.120 0.000 0.000 0.293 268 V C -2.384 173.857 176.094 0.245 0.000 1.021 268 V CA -1.780 60.641 62.300 0.201 0.000 0.848 268 V CB 1.674 33.612 31.823 0.193 0.000 0.998 268 V HN 0.583 nan 8.190 nan 0.000 0.424 269 P HA 0.299 nan 4.420 nan 0.000 0.271 269 P C -0.769 176.504 177.300 -0.044 0.000 1.226 269 P CA 0.155 63.300 63.100 0.075 0.000 0.765 269 P CB 0.504 32.252 31.700 0.079 0.000 0.835 270 L N 3.817 124.975 121.223 -0.108 0.000 2.334 270 L HA 0.405 4.745 4.340 0.000 0.000 0.276 270 L C 0.374 177.175 176.870 -0.115 0.000 1.014 270 L CA -0.824 53.993 54.840 -0.039 0.000 0.815 270 L CB 1.290 43.430 42.059 0.134 0.000 1.268 270 L HN 0.193 nan 8.230 nan 0.000 0.428 271 N N 3.018 121.666 118.700 -0.087 0.000 2.469 271 N HA 0.292 5.032 4.740 0.000 0.000 0.239 271 N C -0.533 174.846 175.510 -0.219 0.000 1.053 271 N CA -0.277 52.686 53.050 -0.146 0.000 0.937 271 N CB 0.845 39.273 38.487 -0.098 0.000 1.163 271 N HN 0.371 nan 8.380 nan 0.000 0.509 272 I N 1.568 121.888 120.570 -0.416 0.000 2.472 272 I HA 0.398 4.568 4.170 0.000 0.000 0.290 272 I C -0.143 175.641 176.117 -0.555 0.000 1.016 272 I CA -0.167 60.710 61.300 -0.706 0.000 1.348 272 I CB 0.777 38.092 38.000 -1.143 0.000 1.417 272 I HN 0.504 nan 8.210 nan 0.000 0.521 273 S N 7.492 122.888 115.700 -0.507 0.000 2.649 273 S HA 0.602 5.072 4.470 0.000 0.000 0.274 273 S C -0.976 173.364 174.600 -0.434 0.000 1.176 273 S CA -0.812 57.170 58.200 -0.364 0.000 0.988 273 S CB 0.343 63.492 63.200 -0.085 0.000 1.071 273 S HN 0.484 nan 8.310 nan 0.000 0.478 274 I N 4.201 124.471 120.570 -0.501 0.000 2.336 274 I HA 0.412 4.582 4.170 0.000 0.000 0.292 274 I C 0.036 175.770 176.117 -0.638 0.000 0.991 274 I CA -0.591 60.318 61.300 -0.652 0.000 1.227 274 I CB 1.721 39.239 38.000 -0.803 0.000 1.366 274 I HN 0.651 nan 8.210 nan 0.000 0.466 275 M N 7.663 126.848 119.600 -0.691 0.000 2.101 275 M HA 0.463 4.943 4.480 0.000 0.000 0.340 275 M C -1.400 174.478 176.300 -0.703 0.000 1.057 275 M CA -0.608 54.187 55.300 -0.841 0.000 0.984 275 M CB 0.927 32.981 32.600 -0.910 0.000 1.560 275 M HN 0.505 nan 8.290 nan 0.000 0.435 276 L N 6.375 127.178 121.223 -0.700 0.000 2.265 276 L HA 0.360 4.700 4.340 0.000 0.000 0.288 276 L C 0.487 177.039 176.870 -0.531 0.000 1.058 276 L CA -0.635 53.825 54.840 -0.633 0.000 0.809 276 L CB 0.435 41.985 42.059 -0.849 0.000 1.179 276 L HN 0.909 nan 8.230 nan 0.000 0.429 277 N N 1.689 120.084 118.700 -0.508 0.000 1.175 277 N HA -0.404 4.336 4.740 0.000 0.000 0.114 277 N C 1.097 176.184 175.510 -0.704 0.000 0.804 277 N CA 1.259 53.817 53.050 -0.821 0.000 0.858 277 N CB -0.871 36.916 38.487 -1.167 0.000 1.032 277 N HN 0.885 nan 8.380 nan 0.000 0.617 278 S N -1.754 113.434 115.700 -0.854 0.000 1.411 278 S HA -0.247 4.223 4.470 0.000 0.000 0.245 278 S C -0.406 174.182 174.600 -0.020 0.000 0.674 278 S CA 1.785 59.791 58.200 -0.324 0.000 1.197 278 S CB -0.702 62.352 63.200 -0.244 0.000 1.384 278 S HN 0.672 nan 8.310 nan 0.000 0.504 279 R N 1.867 122.396 120.500 0.048 0.000 2.393 279 R HA 0.594 4.934 4.340 0.000 0.000 0.310 279 R C -0.333 176.231 176.300 0.441 0.000 0.968 279 R CA 0.106 56.341 56.100 0.225 0.000 0.867 279 R CB 1.297 31.685 30.300 0.147 0.000 1.124 279 R HN 0.485 nan 8.270 nan 0.000 0.450 280 T N 2.515 117.281 114.554 0.353 0.000 2.848 280 T HA 0.479 4.829 4.350 0.000 0.000 0.285 280 T C 0.981 175.691 174.700 0.018 0.000 0.995 280 T CA -0.723 61.495 62.100 0.196 0.000 0.970 280 T CB 0.621 69.433 68.868 -0.093 0.000 0.976 280 T HN 0.653 nan 8.240 nan 0.000 0.441 281 I N 1.882 122.380 120.570 -0.120 0.000 4.154 281 I HA 0.531 4.701 4.170 0.000 0.000 0.334 281 I C 0.307 176.321 176.117 -0.171 0.000 1.371 281 I CA -0.560 60.649 61.300 -0.150 0.000 1.110 281 I CB 0.487 38.364 38.000 -0.205 0.000 1.085 281 I HN 0.417 nan 8.210 nan 0.000 0.398 282 S N 0.403 115.993 115.700 -0.184 0.000 2.570 282 S HA 0.346 4.816 4.470 0.000 0.000 0.270 282 S C 0.813 175.334 174.600 -0.132 0.000 1.149 282 S CA 0.132 58.241 58.200 -0.152 0.000 0.837 282 S CB 1.711 64.805 63.200 -0.176 0.000 1.124 282 S HN 0.321 nan 8.310 nan 0.000 0.465 283 S N 2.485 118.125 115.700 -0.101 0.000 2.507 283 S HA -0.033 4.437 4.470 0.000 0.000 0.235 283 S C 1.110 175.655 174.600 -0.091 0.000 0.988 283 S CA 0.804 58.949 58.200 -0.092 0.000 0.944 283 S CB -0.478 62.682 63.200 -0.066 0.000 0.762 283 S HN 0.654 nan 8.310 nan 0.000 0.526 284 N N 1.300 119.950 118.700 -0.084 0.000 2.368 284 N HA 0.137 4.877 4.740 0.000 0.000 0.176 284 N C 0.080 175.563 175.510 -0.046 0.000 1.021 284 N CA 0.252 53.270 53.050 -0.053 0.000 0.888 284 N CB -0.310 38.156 38.487 -0.035 0.000 0.995 284 N HN 0.268 nan 8.380 nan 0.000 0.437 285 V N 1.576 121.440 119.914 -0.082 0.000 2.540 285 V HA 0.115 4.235 4.120 0.000 0.000 0.297 285 V C 1.152 177.164 176.094 -0.137 0.000 1.024 285 V CA 0.330 62.610 62.300 -0.033 0.000 1.105 285 V CB 0.973 32.770 31.823 -0.045 0.000 0.938 285 V HN 0.242 nan 8.190 nan 0.000 0.482 286 A N 4.105 126.914 122.820 -0.019 0.000 2.211 286 A HA 0.484 4.804 4.320 0.000 0.000 0.208 286 A C 0.208 177.553 177.584 -0.400 0.000 1.250 286 A CA 0.265 52.147 52.037 -0.257 0.000 0.935 286 A CB 0.461 19.395 19.000 -0.109 0.000 0.982 286 A HN 0.689 nan 8.150 nan 0.000 0.490 287 Y N -1.994 118.546 120.300 0.399 0.000 2.625 287 Y HA 0.668 5.218 4.550 0.000 0.000 0.338 287 Y C -0.189 176.033 175.900 0.537 0.000 1.123 287 Y CA -0.661 57.718 58.100 0.466 0.000 1.046 287 Y CB 1.857 40.434 38.460 0.195 0.000 1.299 287 Y HN 0.244 nan 8.280 nan 0.000 0.464 288 A N 1.838 124.926 122.820 0.448 0.000 2.517 288 A HA 0.841 5.161 4.320 0.000 0.000 0.297 288 A C -1.871 175.677 177.584 -0.059 0.000 1.050 288 A CA -0.495 51.678 52.037 0.227 0.000 0.694 288 A CB 0.928 20.047 19.000 0.199 0.000 1.277 288 A HN 0.624 nan 8.150 nan 0.000 0.400 289 I N 1.608 122.133 120.570 -0.075 0.000 2.478 289 I HA 0.437 4.607 4.170 0.000 0.000 0.287 289 I C -0.346 175.540 176.117 -0.385 0.000 1.042 289 I CA -0.323 60.803 61.300 -0.291 0.000 1.067 289 I CB 2.182 40.082 38.000 -0.167 0.000 1.233 289 I HN 0.802 nan 8.210 nan 0.000 0.431 290 Q N 6.742 126.214 119.800 -0.546 0.000 2.339 290 Q HA 0.498 4.838 4.340 0.000 0.000 0.268 290 Q C -1.867 173.812 176.000 -0.535 0.000 1.027 290 Q CA -0.546 55.007 55.803 -0.416 0.000 0.759 290 Q CB 1.320 29.871 28.738 -0.312 0.000 1.244 290 Q HN 0.496 nan 8.270 nan 0.000 0.464 291 F N 2.149 121.970 119.950 -0.215 0.000 2.408 291 F HA 0.361 4.888 4.527 0.000 0.000 0.344 291 F C 0.294 175.903 175.800 -0.317 0.000 1.112 291 F CA -0.507 57.266 58.000 -0.379 0.000 1.096 291 F CB 1.462 40.234 39.000 -0.380 0.000 1.129 291 F HN 0.536 nan 8.300 nan 0.000 0.486 292 E N 4.420 124.442 120.200 -0.297 0.000 2.283 292 E HA 0.175 4.525 4.350 0.000 0.000 0.258 292 E C -1.515 174.962 176.600 -0.205 0.000 0.893 292 E CA -0.534 55.797 56.400 -0.114 0.000 0.798 292 E CB 0.926 30.596 29.700 -0.049 0.000 1.242 292 E HN 0.559 nan 8.360 nan 0.000 0.414 293 W N 2.995 124.302 121.300 0.011 0.000 2.381 293 W HA 0.409 5.069 4.660 -0.000 0.000 0.329 293 W C 0.220 176.742 176.519 0.004 0.000 1.157 293 W CA -0.762 56.578 57.345 -0.008 0.000 1.240 293 W CB 1.491 30.963 29.460 0.021 0.000 1.199 293 W HN 0.442 nan 8.180 nan 0.000 0.579 294 N N 2.785 121.596 118.700 0.185 0.000 2.533 294 N HA 0.162 4.902 4.740 0.000 0.000 0.289 294 N C -1.660 173.862 175.510 0.019 0.000 1.103 294 N CA -0.521 52.581 53.050 0.087 0.000 0.877 294 N CB 2.171 40.673 38.487 0.024 0.000 1.419 294 N HN 0.187 nan 8.380 nan 0.000 0.517 295 L N 2.978 124.186 121.223 -0.026 0.000 2.350 295 L HA 0.466 4.806 4.340 0.000 0.000 0.275 295 L C 0.010 176.809 176.870 -0.117 0.000 1.099 295 L CA 0.212 54.948 54.840 -0.172 0.000 0.808 295 L CB 0.435 42.240 42.059 -0.424 0.000 1.149 295 L HN 0.670 nan 8.230 nan 0.000 0.442 296 N N 3.764 122.392 118.700 -0.120 0.000 3.111 296 N HA 0.478 5.218 4.740 0.000 0.000 0.200 296 N C -1.564 173.904 175.510 -0.070 0.000 1.464 296 N CA -0.122 52.880 53.050 -0.080 0.000 0.758 296 N CB 0.522 38.976 38.487 -0.055 0.000 1.548 296 N HN 0.843 nan 8.380 nan 0.000 0.595 297 A N 0.902 123.675 122.820 -0.078 0.000 2.288 297 A HA 0.683 5.003 4.320 0.000 0.000 0.328 297 A C 1.149 178.712 177.584 -0.034 0.000 1.123 297 A CA 0.053 52.058 52.037 -0.053 0.000 0.861 297 A CB 0.867 19.830 19.000 -0.062 0.000 1.272 297 A HN 0.545 nan 8.150 nan 0.000 0.490 298 K N -0.158 120.231 120.400 -0.018 0.000 2.148 298 K HA 0.082 4.402 4.320 0.000 0.000 0.204 298 K C 0.541 177.136 176.600 -0.009 0.000 1.050 298 K CA 2.025 58.306 56.287 -0.010 0.000 0.942 298 K CB -0.714 31.785 32.500 -0.002 0.000 0.724 298 K HN 0.951 nan 8.250 nan 0.000 0.446 299 E N -1.181 119.015 120.200 -0.008 0.000 2.412 299 E HA 0.401 4.751 4.350 0.000 0.000 0.279 299 E C -0.717 175.878 176.600 -0.008 0.000 0.984 299 E CA -0.494 55.904 56.400 -0.004 0.000 0.788 299 E CB 1.350 31.055 29.700 0.010 0.000 1.277 299 E HN 0.102 nan 8.360 nan 0.000 0.455 300 S N 0.914 116.609 115.700 -0.007 0.000 2.560 300 S HA 0.102 4.572 4.470 0.000 0.000 0.284 300 S C -1.719 172.900 174.600 0.032 0.000 1.327 300 S CA -0.648 57.545 58.200 -0.012 0.000 1.055 300 S CB 0.493 63.694 63.200 0.002 0.000 0.868 300 S HN 0.489 nan 8.310 nan 0.000 0.506 301 P HA 0.086 nan 4.420 nan 0.000 0.217 301 P C 0.199 177.662 177.300 0.271 0.000 1.151 301 P CA 1.140 64.327 63.100 0.145 0.000 0.828 301 P CB 0.160 31.902 31.700 0.071 0.000 0.788 302 E N -1.364 118.950 120.200 0.191 0.000 2.299 302 E HA 0.327 4.677 4.350 0.000 0.000 0.260 302 E C 0.509 177.154 176.600 0.075 0.000 0.944 302 E CA -0.196 56.317 56.400 0.190 0.000 0.815 302 E CB 1.451 31.274 29.700 0.205 0.000 1.252 302 E HN -0.060 nan 8.360 nan 0.000 0.418 303 S N -0.346 115.370 115.700 0.026 0.000 2.632 303 S HA 0.215 4.685 4.470 0.000 0.000 0.237 303 S C 0.485 175.087 174.600 0.003 0.000 1.037 303 S CA -0.256 57.938 58.200 -0.010 0.000 1.009 303 S CB 0.399 63.560 63.200 -0.066 0.000 0.974 303 S HN 0.334 nan 8.310 nan 0.000 0.544 304 N N 0.285 119.001 118.700 0.026 0.000 2.972 304 N HA 0.518 5.258 4.740 0.000 0.000 0.262 304 N C -1.715 173.820 175.510 0.040 0.000 1.478 304 N CA -0.840 52.225 53.050 0.024 0.000 0.841 304 N CB 1.203 39.700 38.487 0.015 0.000 1.512 304 N HN 0.051 nan 8.380 nan 0.000 0.548 305 I N 1.344 121.929 120.570 0.026 0.000 2.668 305 I HA 0.288 4.458 4.170 0.000 0.000 0.285 305 I C 0.430 176.570 176.117 0.039 0.000 1.168 305 I CA 0.513 61.825 61.300 0.020 0.000 1.424 305 I CB -0.198 37.805 38.000 0.005 0.000 1.377 305 I HN 0.480 nan 8.210 nan 0.000 0.560 306 A N 4.221 127.069 122.820 0.046 0.000 2.429 306 A HA 0.503 4.823 4.320 0.000 0.000 0.289 306 A C -0.015 177.600 177.584 0.051 0.000 1.043 306 A CA -0.702 51.385 52.037 0.082 0.000 0.722 306 A CB 1.075 20.181 19.000 0.176 0.000 1.243 306 A HN 0.616 nan 8.150 nan 0.000 0.415 307 T N 3.273 117.846 114.554 0.032 0.000 2.708 307 T HA 0.130 4.480 4.350 0.000 0.000 0.271 307 T C 0.239 174.950 174.700 0.018 0.000 0.985 307 T CA 0.382 62.479 62.100 -0.005 0.000 1.229 307 T CB -1.018 67.845 68.868 -0.010 0.000 0.934 307 T HN 0.745 nan 8.240 nan 0.000 0.522 308 L N 6.667 127.837 121.223 -0.088 0.000 2.410 308 L HA 0.519 4.859 4.340 0.000 0.000 0.273 308 L C 0.367 177.184 176.870 -0.088 0.000 1.152 308 L CA -0.090 54.656 54.840 -0.157 0.000 0.855 308 L CB 0.535 42.257 42.059 -0.562 0.000 1.129 308 L HN 0.913 nan 8.230 nan 0.000 0.463 309 T N 0.295 114.895 114.554 0.077 0.000 2.952 309 T HA 0.503 4.853 4.350 0.000 0.000 0.305 309 T C -0.328 174.418 174.700 0.076 0.000 1.064 309 T CA -0.444 61.657 62.100 0.002 0.000 1.008 309 T CB 1.653 70.518 68.868 -0.004 0.000 1.078 309 T HN 0.675 nan 8.240 nan 0.000 0.459 310 T N -0.010 114.511 114.554 -0.055 0.000 2.794 310 T HA 0.596 4.946 4.350 0.000 0.000 0.280 310 T C 0.430 175.165 174.700 0.058 0.000 0.987 310 T CA -0.594 61.515 62.100 0.015 0.000 0.993 310 T CB 1.280 70.043 68.868 -0.176 0.000 0.939 310 T HN 0.995 nan 8.240 nan 0.000 0.449 311 S N 4.199 119.970 115.700 0.118 0.000 2.561 311 S HA 0.157 4.627 4.470 0.000 0.000 0.294 311 S C -2.245 172.369 174.600 0.023 0.000 1.294 311 S CA -0.772 57.484 58.200 0.092 0.000 1.055 311 S CB -0.664 62.642 63.200 0.175 0.000 0.819 311 S HN 0.655 nan 8.310 nan 0.000 0.503 312 P HA 0.117 nan 4.420 nan 0.000 0.261 312 P C -1.011 175.981 177.300 -0.513 0.000 1.183 312 P CA 0.214 63.088 63.100 -0.378 0.000 0.761 312 P CB -0.009 31.450 31.700 -0.401 0.000 0.785 313 F N 5.583 125.211 119.950 -0.536 0.000 2.427 313 F HA 0.516 5.043 4.527 0.000 0.000 0.348 313 F C -1.079 174.547 175.800 -0.289 0.000 1.125 313 F CA -1.306 56.420 58.000 -0.458 0.000 0.989 313 F CB 0.448 39.378 39.000 -0.117 0.000 1.165 313 F HN 0.120 nan 8.300 nan 0.000 0.442 314 F N 7.327 126.921 119.950 -0.594 0.000 2.385 314 F HA 0.612 5.139 4.527 0.000 0.000 0.336 314 F C -0.335 175.055 175.800 -0.684 0.000 1.100 314 F CA -0.836 56.866 58.000 -0.497 0.000 1.116 314 F CB 0.863 39.709 39.000 -0.256 0.000 1.166 314 F HN 0.451 nan 8.300 nan 0.000 0.511 315 F N -1.250 118.531 119.950 -0.281 0.000 2.754 315 F HA 0.878 5.405 4.527 0.000 0.000 0.320 315 F C -1.096 174.641 175.800 -0.104 0.000 1.156 315 F CA -1.420 56.450 58.000 -0.217 0.000 0.950 315 F CB 1.574 40.496 39.000 -0.130 0.000 1.388 315 F HN 0.271 nan 8.300 nan 0.000 0.485 316 S N -0.056 115.721 115.700 0.129 0.000 2.535 316 S HA 0.636 5.106 4.470 0.000 0.000 0.272 316 S C -2.061 172.617 174.600 0.129 0.000 1.149 316 S CA -0.746 57.430 58.200 -0.039 0.000 0.888 316 S CB 1.673 64.842 63.200 -0.050 0.000 1.110 316 S HN 0.931 nan 8.310 nan 0.000 0.463 317 Y N -0.443 119.958 120.300 0.168 0.000 2.553 317 Y HA 0.750 5.300 4.550 0.000 0.000 0.347 317 Y C -0.830 175.212 175.900 0.238 0.000 1.019 317 Y CA -1.717 56.508 58.100 0.208 0.000 1.032 317 Y CB 0.216 38.711 38.460 0.058 0.000 1.284 317 Y HN 0.547 nan 8.280 nan 0.000 0.466 318 I N 4.639 125.573 120.570 0.606 0.000 2.598 318 I HA 0.197 4.367 4.170 0.000 0.000 0.284 318 I C 0.548 176.907 176.117 0.404 0.000 1.140 318 I CA -0.023 61.473 61.300 0.327 0.000 1.420 318 I CB 0.386 38.433 38.000 0.078 0.000 1.387 318 I HN 0.776 nan 8.210 nan 0.000 0.553 319 R N 4.298 124.950 120.500 0.254 0.000 2.691 319 R HA 0.572 4.912 4.340 0.000 0.000 0.259 319 R C -0.478 175.875 176.300 0.088 0.000 1.048 319 R CA -0.906 55.329 56.100 0.225 0.000 1.086 319 R CB 1.015 31.413 30.300 0.163 0.000 1.166 319 R HN 0.384 nan 8.270 nan 0.000 0.526 320 E N 0.306 120.535 120.200 0.048 0.000 2.392 320 E HA 0.079 4.429 4.350 0.000 0.000 0.259 320 E C -0.839 175.755 176.600 -0.011 0.000 1.108 320 E CA 0.056 56.472 56.400 0.028 0.000 0.916 320 E CB 0.950 30.657 29.700 0.012 0.000 0.989 320 E HN 0.479 nan 8.360 nan 0.000 0.432 321 D N 0.000 120.402 120.400 0.003 0.000 6.856 321 D HA 0.000 4.640 4.640 0.000 0.000 0.175 321 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 321 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683