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 2gds_1_D DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKN HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.459 176.600 -0.236 0.000 0.988 1 K CA 0.000 56.180 56.287 -0.179 0.000 0.838 1 K CB 0.000 32.364 32.500 -0.226 0.000 1.064 2 H N 0.584 119.653 119.070 -0.002 0.000 2.582 2 H HA 0.577 5.133 4.556 0.000 0.000 0.345 2 H C -0.703 174.574 175.328 -0.085 0.000 1.104 2 H CA 0.461 56.499 56.048 -0.017 0.000 1.390 2 H CB 1.540 31.263 29.762 -0.065 0.000 1.461 2 H HN 0.197 nan 8.280 nan 0.000 0.551 3 S N 1.799 117.531 115.700 0.053 0.000 2.568 3 S HA 0.279 4.749 4.470 0.001 0.000 0.293 3 S C -0.941 173.626 174.600 -0.056 0.000 1.089 3 S CA -0.911 57.279 58.200 -0.018 0.000 0.945 3 S CB 1.765 64.975 63.200 0.017 0.000 1.077 3 S HN 0.426 nan 8.310 nan 0.000 0.485 4 L N 4.843 125.985 121.223 -0.134 0.000 2.325 4 L HA 0.409 4.749 4.340 0.001 0.000 0.284 4 L C -2.116 174.717 176.870 -0.062 0.000 1.089 4 L CA -1.382 53.315 54.840 -0.237 0.000 0.836 4 L CB -0.073 41.777 42.059 -0.349 0.000 1.184 4 L HN 0.376 nan 8.230 nan 0.000 0.444 5 P HA 0.089 nan 4.420 nan 0.000 0.269 5 P C -0.986 176.412 177.300 0.164 0.000 1.209 5 P CA -0.293 62.901 63.100 0.158 0.000 0.776 5 P CB 0.660 32.529 31.700 0.281 0.000 0.876 6 D N 1.341 121.781 120.400 0.068 0.000 2.382 6 D HA 0.139 4.779 4.640 0.001 0.000 0.245 6 D C 0.298 176.497 176.300 -0.169 0.000 1.120 6 D CA -0.059 53.928 54.000 -0.021 0.000 0.890 6 D CB 0.469 41.230 40.800 -0.066 0.000 1.201 6 D HN 0.175 nan 8.370 nan 0.000 0.433 7 L N 4.399 125.341 121.223 -0.470 0.000 2.453 7 L HA 0.142 4.483 4.340 0.001 0.000 0.272 7 L C -1.312 175.171 176.870 -0.645 0.000 1.182 7 L CA -0.936 53.444 54.840 -0.766 0.000 0.858 7 L CB 0.495 41.923 42.059 -1.051 0.000 1.120 7 L HN 0.291 nan 8.230 nan 0.000 0.474 8 P HA 0.039 nan 4.420 nan 0.000 0.256 8 P C -1.427 175.647 177.300 -0.376 0.000 1.335 8 P CA 0.402 63.235 63.100 -0.445 0.000 0.808 8 P CB -0.357 31.196 31.700 -0.246 0.000 1.305 9 Y N -3.955 116.263 120.300 -0.136 0.000 2.713 9 Y HA 0.565 5.114 4.550 -0.001 0.000 0.335 9 Y C -0.761 175.007 175.900 -0.220 0.000 1.222 9 Y CA -1.755 56.267 58.100 -0.129 0.000 1.061 9 Y CB -0.046 38.369 38.460 -0.075 0.000 1.314 9 Y HN -0.341 nan 8.280 nan 0.000 0.453 10 D N -0.151 120.282 120.400 0.056 0.000 2.358 10 D HA 0.144 4.785 4.640 0.001 0.000 0.244 10 D C 0.503 176.811 176.300 0.014 0.000 1.163 10 D CA -0.029 53.904 54.000 -0.112 0.000 0.945 10 D CB 0.570 41.330 40.800 -0.068 0.000 1.152 10 D HN 0.529 nan 8.370 nan 0.000 0.451 11 Y N 0.636 120.951 120.300 0.025 0.000 2.151 11 Y HA -0.014 4.536 4.550 0.001 0.000 0.284 11 Y C 2.345 178.264 175.900 0.032 0.000 1.166 11 Y CA 1.588 59.703 58.100 0.025 0.000 1.163 11 Y CB -0.685 37.775 38.460 0.000 0.000 0.974 11 Y HN 0.510 nan 8.280 nan 0.000 0.511 12 G N -1.330 107.571 108.800 0.168 0.000 3.314 12 G HA2 0.256 4.217 3.960 0.001 0.000 0.238 12 G HA3 0.256 4.217 3.960 0.001 0.000 0.238 12 G C 1.545 176.470 174.900 0.041 0.000 1.184 12 G CA 0.426 45.580 45.100 0.089 0.000 0.806 12 G HN 0.411 nan 8.290 nan 0.000 0.536 13 A N 0.170 123.008 122.820 0.029 0.000 2.119 13 A HA 0.268 4.588 4.320 0.001 0.000 0.217 13 A C 1.825 179.362 177.584 -0.079 0.000 1.153 13 A CA 0.444 52.465 52.037 -0.026 0.000 0.692 13 A CB -0.077 18.910 19.000 -0.022 0.000 0.799 13 A HN 0.377 nan 8.150 nan 0.000 0.458 14 L N 0.007 121.188 121.223 -0.070 0.000 2.700 14 L HA 0.163 4.503 4.340 0.001 0.000 0.234 14 L C -0.083 176.819 176.870 0.054 0.000 1.156 14 L CA -0.324 54.501 54.840 -0.026 0.000 0.946 14 L CB -0.051 41.966 42.059 -0.071 0.000 1.216 14 L HN 0.226 nan 8.230 nan 0.000 0.493 15 E N 2.185 122.385 120.200 -0.001 0.000 2.373 15 E HA 0.087 4.437 4.350 0.001 0.000 0.267 15 E C -1.418 175.051 176.600 -0.219 0.000 1.032 15 E CA -1.123 55.238 56.400 -0.066 0.000 0.889 15 E CB 1.210 30.887 29.700 -0.039 0.000 0.984 15 E HN 0.040 nan 8.360 nan 0.000 0.425 16 P HA 0.007 nan 4.420 nan 0.000 0.257 16 P C 0.705 177.915 177.300 -0.150 0.000 1.241 16 P CA 0.424 63.382 63.100 -0.238 0.000 0.816 16 P CB 0.317 31.894 31.700 -0.204 0.000 1.150 17 H N 1.415 120.551 119.070 0.110 0.000 2.321 17 H HA -0.057 4.500 4.556 0.001 0.000 0.295 17 H C 1.033 176.523 175.328 0.269 0.000 1.102 17 H CA 1.055 57.206 56.048 0.171 0.000 1.266 17 H CB -0.389 29.421 29.762 0.080 0.000 1.363 17 H HN 0.258 nan 8.280 nan 0.000 0.492 18 I N 2.388 123.121 120.570 0.273 0.000 2.500 18 I HA 0.070 4.240 4.170 0.001 0.000 0.286 18 I C -0.259 175.950 176.117 0.154 0.000 1.063 18 I CA -1.085 60.383 61.300 0.280 0.000 1.062 18 I CB 1.819 39.998 38.000 0.298 0.000 1.223 18 I HN 0.081 nan 8.210 nan 0.000 0.435 19 N N 4.912 123.676 118.700 0.107 0.000 2.326 19 N HA 0.148 4.888 4.740 0.001 0.000 0.239 19 N C 0.919 176.473 175.510 0.073 0.000 1.301 19 N CA 0.010 53.090 53.050 0.051 0.000 0.909 19 N CB 0.817 39.303 38.487 -0.001 0.000 1.156 19 N HN 0.674 nan 8.380 nan 0.000 0.462 20 A N -0.613 122.241 122.820 0.057 0.000 2.066 20 A HA -0.152 4.168 4.320 0.001 0.000 0.218 20 A C 2.012 179.595 177.584 -0.002 0.000 1.157 20 A CA 1.080 53.162 52.037 0.075 0.000 0.670 20 A CB -0.777 18.280 19.000 0.094 0.000 0.804 20 A HN 0.851 nan 8.150 nan 0.000 0.453 21 Q N -0.412 119.382 119.800 -0.010 0.000 2.137 21 Q HA -0.020 4.321 4.340 0.001 0.000 0.198 21 Q C 1.839 177.817 176.000 -0.037 0.000 0.960 21 Q CA 1.003 56.781 55.803 -0.043 0.000 0.847 21 Q CB -0.121 28.600 28.738 -0.028 0.000 0.915 21 Q HN 0.701 nan 8.270 nan 0.000 0.448 22 I N 0.357 120.938 120.570 0.018 0.000 2.252 22 I HA -0.271 3.899 4.170 0.001 0.000 0.245 22 I C 2.344 178.540 176.117 0.132 0.000 1.102 22 I CA 0.704 62.044 61.300 0.067 0.000 1.385 22 I CB -0.141 37.925 38.000 0.110 0.000 1.064 22 I HN 0.322 nan 8.210 nan 0.000 0.414 23 M N -0.132 119.538 119.600 0.117 0.000 2.086 23 M HA -0.245 4.235 4.480 0.001 0.000 0.261 23 M C 2.319 178.481 176.300 -0.230 0.000 1.067 23 M CA 1.759 57.134 55.300 0.125 0.000 1.116 23 M CB -1.156 31.566 32.600 0.203 0.000 1.348 23 M HN 0.307 nan 8.290 nan 0.000 0.407 24 Q N 0.324 119.754 119.800 -0.617 0.000 2.050 24 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 24 Q C 2.134 177.878 176.000 -0.427 0.000 0.980 24 Q CA 1.318 56.432 55.803 -1.148 0.000 0.840 24 Q CB 0.000 28.238 28.738 -0.833 0.000 0.898 24 Q HN 0.456 nan 8.270 nan 0.000 0.424 25 L N -0.639 120.474 121.223 -0.184 0.000 2.027 25 L HA -0.219 4.122 4.340 0.001 0.000 0.206 25 L C 2.568 179.466 176.870 0.046 0.000 1.074 25 L CA 1.623 56.425 54.840 -0.063 0.000 0.745 25 L CB -0.636 41.400 42.059 -0.037 0.000 0.898 25 L HN 0.461 nan 8.230 nan 0.000 0.433 26 H N -1.739 117.353 119.070 0.037 0.000 2.387 26 H HA -0.257 4.300 4.556 0.001 0.000 0.299 26 H C 2.285 177.815 175.328 0.336 0.000 1.099 26 H CA 1.801 57.968 56.048 0.199 0.000 1.315 26 H CB 0.353 30.397 29.762 0.470 0.000 1.380 26 H HN 0.370 nan 8.280 nan 0.000 0.513 27 H N -0.382 118.784 119.070 0.159 0.000 2.300 27 H HA -0.034 4.522 4.556 0.000 0.000 0.312 27 H C 2.537 177.884 175.328 0.032 0.000 1.057 27 H CA 1.854 57.933 56.048 0.051 0.000 1.380 27 H CB -0.183 29.415 29.762 -0.273 0.000 1.424 27 H HN 0.247 nan 8.280 nan 0.000 0.534 28 S N -0.928 114.760 115.700 -0.021 0.000 2.481 28 S HA -0.008 4.462 4.470 0.001 0.000 0.231 28 S C 1.695 176.230 174.600 -0.108 0.000 0.996 28 S CA 0.945 59.094 58.200 -0.084 0.000 0.942 28 S CB 0.145 63.353 63.200 0.014 0.000 0.768 28 S HN 0.214 nan 8.310 nan 0.000 0.520 29 K N 1.194 121.536 120.400 -0.098 0.000 2.312 29 K HA 0.372 4.693 4.320 0.001 0.000 0.206 29 K C 2.086 178.561 176.600 -0.209 0.000 1.121 29 K CA 0.555 56.765 56.287 -0.128 0.000 0.923 29 K CB -0.397 32.040 32.500 -0.105 0.000 1.162 29 K HN 0.195 nan 8.250 nan 0.000 0.478 30 N N 0.472 119.031 118.700 -0.236 0.000 2.051 30 N HA -0.179 4.561 4.740 0.001 0.000 0.192 30 N C 1.736 176.890 175.510 -0.593 0.000 1.049 30 N CA 1.278 54.035 53.050 -0.488 0.000 0.845 30 N CB -0.516 37.678 38.487 -0.489 0.000 1.031 30 N HN 0.200 nan 8.380 nan 0.000 0.425 31 H N 1.531 120.350 119.070 -0.418 0.000 2.353 31 H HA -0.004 4.552 4.556 0.000 0.000 0.298 31 H C 1.808 177.037 175.328 -0.165 0.000 1.103 31 H CA 1.752 57.676 56.048 -0.207 0.000 1.293 31 H CB -0.406 29.417 29.762 0.101 0.000 1.372 31 H HN 0.258 nan 8.280 nan 0.000 0.501 32 A N 0.576 123.315 122.820 -0.134 0.000 1.933 32 A HA -0.024 4.296 4.320 0.001 0.000 0.218 32 A C 2.728 180.226 177.584 -0.143 0.000 1.175 32 A CA 1.802 53.730 52.037 -0.182 0.000 0.628 32 A CB -1.058 17.829 19.000 -0.189 0.000 0.814 32 A HN 0.549 nan 8.150 nan 0.000 0.444 33 A N -1.413 121.280 122.820 -0.212 0.000 1.969 33 A HA -0.013 4.308 4.320 0.001 0.000 0.218 33 A C 2.049 179.567 177.584 -0.109 0.000 1.169 33 A CA 1.449 53.371 52.037 -0.191 0.000 0.635 33 A CB -0.689 18.144 19.000 -0.278 0.000 0.810 33 A HN 0.533 nan 8.150 nan 0.000 0.445 34 Y N 0.003 120.267 120.300 -0.061 0.000 2.133 34 Y HA -0.149 4.401 4.550 0.001 0.000 0.287 34 Y C 2.685 178.551 175.900 -0.056 0.000 1.134 34 Y CA 0.944 59.007 58.100 -0.062 0.000 1.133 34 Y CB -1.083 37.328 38.460 -0.082 0.000 0.987 34 Y HN 0.084 nan 8.280 nan 0.000 0.502 35 V N 0.768 120.729 119.914 0.079 0.000 2.392 35 V HA -0.331 3.789 4.120 0.001 0.000 0.249 35 V C 2.308 178.370 176.094 -0.053 0.000 1.059 35 V CA 2.149 64.375 62.300 -0.125 0.000 1.051 35 V CB -0.739 30.934 31.823 -0.251 0.000 0.658 35 V HN 0.534 nan 8.190 nan 0.000 0.455 36 N N 0.535 119.220 118.700 -0.025 0.000 2.062 36 N HA -0.185 4.555 4.740 0.001 0.000 0.191 36 N C 1.701 177.231 175.510 0.033 0.000 1.042 36 N CA 1.597 54.645 53.050 -0.003 0.000 0.845 36 N CB -0.135 38.343 38.487 -0.015 0.000 1.024 36 N HN 0.436 nan 8.380 nan 0.000 0.424 37 N N 1.511 120.245 118.700 0.056 0.000 2.205 37 N HA -0.162 4.578 4.740 0.001 0.000 0.186 37 N C 1.786 177.352 175.510 0.093 0.000 1.015 37 N CA 0.517 53.620 53.050 0.088 0.000 0.862 37 N CB -0.524 38.042 38.487 0.132 0.000 0.986 37 N HN 0.329 nan 8.380 nan 0.000 0.429 38 L N 1.713 122.982 121.223 0.076 0.000 2.017 38 L HA -0.060 4.280 4.340 0.001 0.000 0.208 38 L C 1.622 178.542 176.870 0.083 0.000 1.073 38 L CA 1.736 56.606 54.840 0.050 0.000 0.745 38 L CB -0.951 41.089 42.059 -0.032 0.000 0.894 38 L HN 0.024 nan 8.230 nan 0.000 0.432 39 N N -0.286 118.474 118.700 0.100 0.000 2.104 39 N HA -0.150 4.590 4.740 0.001 0.000 0.190 39 N C 1.858 177.425 175.510 0.095 0.000 1.024 39 N CA 1.844 54.970 53.050 0.127 0.000 0.853 39 N CB -0.446 38.097 38.487 0.093 0.000 1.008 39 N HN 0.344 nan 8.380 nan 0.000 0.424 40 V N 0.629 120.590 119.914 0.078 0.000 2.427 40 V HA -0.142 3.979 4.120 0.001 0.000 0.248 40 V C 2.143 178.290 176.094 0.089 0.000 1.051 40 V CA 1.658 64.001 62.300 0.072 0.000 1.048 40 V CB -0.908 30.952 31.823 0.062 0.000 0.666 40 V HN 0.311 nan 8.190 nan 0.000 0.456 41 T N -0.801 113.814 114.554 0.102 0.000 2.904 41 T HA -0.145 4.205 4.350 0.001 0.000 0.267 41 T C 1.853 176.645 174.700 0.152 0.000 1.059 41 T CA 1.241 63.416 62.100 0.125 0.000 1.137 41 T CB -0.128 68.814 68.868 0.125 0.000 0.879 41 T HN 0.518 nan 8.240 nan 0.000 0.467 42 E N 0.611 120.887 120.200 0.127 0.000 2.150 42 E HA -0.116 4.234 4.350 0.001 0.000 0.193 42 E C 2.217 178.904 176.600 0.146 0.000 0.985 42 E CA 0.728 57.205 56.400 0.129 0.000 0.814 42 E CB 0.052 29.831 29.700 0.132 0.000 0.752 42 E HN 0.531 nan 8.360 nan 0.000 0.466 43 E N 0.452 120.723 120.200 0.118 0.000 2.158 43 E HA -0.113 4.237 4.350 0.001 0.000 0.191 43 E C 1.693 178.352 176.600 0.098 0.000 0.982 43 E CA 0.558 57.015 56.400 0.095 0.000 0.823 43 E CB 0.266 30.006 29.700 0.068 0.000 0.766 43 E HN 0.050 nan 8.360 nan 0.000 0.468 44 K N -0.477 119.987 120.400 0.107 0.000 2.217 44 K HA -0.130 4.190 4.320 0.001 0.000 0.202 44 K C 1.828 178.484 176.600 0.093 0.000 1.051 44 K CA 0.713 57.050 56.287 0.084 0.000 0.952 44 K CB -0.060 32.486 32.500 0.076 0.000 0.736 44 K HN 0.181 nan 8.250 nan 0.000 0.453 45 Y N 1.819 122.140 120.300 0.035 0.000 2.286 45 Y HA -0.191 4.360 4.550 0.001 0.000 0.293 45 Y C 2.564 178.481 175.900 0.028 0.000 1.124 45 Y CA 1.334 59.454 58.100 0.033 0.000 1.178 45 Y CB 0.065 38.548 38.460 0.038 0.000 1.010 45 Y HN 0.008 nan 8.280 nan 0.000 0.536 46 Q N 0.944 120.882 119.800 0.229 0.000 2.084 46 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 46 Q C 1.796 177.837 176.000 0.068 0.000 0.978 46 Q CA 2.348 58.240 55.803 0.148 0.000 0.844 46 Q CB -0.250 28.553 28.738 0.109 0.000 0.898 46 Q HN 0.602 nan 8.270 nan 0.000 0.426 47 E N -0.316 119.910 120.200 0.043 0.000 2.072 47 E HA -0.137 4.213 4.350 0.001 0.000 0.191 47 E C 1.925 178.512 176.600 -0.022 0.000 0.985 47 E CA 0.960 57.367 56.400 0.012 0.000 0.801 47 E CB -0.260 29.447 29.700 0.012 0.000 0.750 47 E HN 0.494 nan 8.360 nan 0.000 0.452 48 A N 1.287 124.068 122.820 -0.065 0.000 1.873 48 A HA -0.159 4.161 4.320 0.001 0.000 0.215 48 A C 2.186 179.691 177.584 -0.133 0.000 1.186 48 A CA 1.033 52.992 52.037 -0.131 0.000 0.616 48 A CB -0.557 18.296 19.000 -0.245 0.000 0.823 48 A HN 0.222 nan 8.150 nan 0.000 0.442 49 L N -0.215 120.930 121.223 -0.130 0.000 2.046 49 L HA -0.054 4.286 4.340 0.001 0.000 0.208 49 L C 2.594 179.458 176.870 -0.009 0.000 1.077 49 L CA 2.229 57.038 54.840 -0.051 0.000 0.747 49 L CB -0.659 41.444 42.059 0.074 0.000 0.896 49 L HN 0.327 nan 8.230 nan 0.000 0.432 50 A N -1.347 121.474 122.820 0.002 0.000 2.066 50 A HA -0.172 4.149 4.320 0.001 0.000 0.218 50 A C 2.353 179.934 177.584 -0.005 0.000 1.157 50 A CA 1.488 53.530 52.037 0.007 0.000 0.670 50 A CB -0.443 18.566 19.000 0.015 0.000 0.804 50 A HN 0.454 nan 8.150 nan 0.000 0.453 51 K N -1.514 118.876 120.400 -0.018 0.000 2.393 51 K HA 0.215 4.535 4.320 0.001 0.000 0.193 51 K C 0.954 177.539 176.600 -0.025 0.000 1.026 51 K CA 0.599 56.873 56.287 -0.020 0.000 1.064 51 K CB -0.051 32.434 32.500 -0.026 0.000 0.833 51 K HN 0.582 nan 8.250 nan 0.000 0.521 52 G N 1.931 110.713 108.800 -0.031 0.000 2.153 52 G HA2 -0.241 3.719 3.960 0.001 0.000 0.252 52 G HA3 -0.241 3.719 3.960 0.001 0.000 0.252 52 G C -0.366 174.509 174.900 -0.042 0.000 0.994 52 G CA 0.403 45.486 45.100 -0.030 0.000 0.698 52 G HN 0.429 nan 8.290 nan 0.000 0.521 53 D N 0.500 120.862 120.400 -0.063 0.000 2.402 53 D HA 0.415 5.055 4.640 0.001 0.000 0.235 53 D C 1.622 177.866 176.300 -0.095 0.000 1.226 53 D CA 0.002 53.961 54.000 -0.070 0.000 0.918 53 D CB 1.021 41.777 40.800 -0.074 0.000 1.043 53 D HN 0.049 nan 8.370 nan 0.000 0.506 54 V N 3.269 123.145 119.914 -0.064 0.000 2.488 54 V HA -0.149 3.971 4.120 0.001 0.000 0.246 54 V C 2.478 178.539 176.094 -0.054 0.000 1.046 54 V CA 1.242 63.507 62.300 -0.058 0.000 1.053 54 V CB -0.462 31.346 31.823 -0.026 0.000 0.679 54 V HN 0.521 nan 8.190 nan 0.000 0.458 55 T N 0.740 115.269 114.554 -0.042 0.000 2.652 55 T HA -0.202 4.148 4.350 0.001 0.000 0.267 55 T C 2.115 176.790 174.700 -0.042 0.000 1.039 55 T CA 1.948 64.030 62.100 -0.031 0.000 1.153 55 T CB -0.408 68.446 68.868 -0.023 0.000 0.863 55 T HN 0.565 nan 8.240 nan 0.000 0.428 56 A N 1.194 123.974 122.820 -0.067 0.000 1.883 56 A HA -0.205 4.116 4.320 0.001 0.000 0.217 56 A C 2.249 179.755 177.584 -0.130 0.000 1.186 56 A CA 1.881 53.869 52.037 -0.082 0.000 0.624 56 A CB -0.797 18.146 19.000 -0.094 0.000 0.822 56 A HN 0.594 nan 8.150 nan 0.000 0.444 57 Q N -0.584 119.068 119.800 -0.246 0.000 2.112 57 Q HA -0.162 4.179 4.340 0.001 0.000 0.206 57 Q C 2.029 178.009 176.000 -0.032 0.000 0.987 57 Q CA 1.732 57.280 55.803 -0.424 0.000 0.858 57 Q CB -0.370 28.062 28.738 -0.509 0.000 0.905 57 Q HN 0.764 nan 8.270 nan 0.000 0.420 58 I N 0.170 120.737 120.570 -0.005 0.000 2.353 58 I HA -0.193 3.977 4.170 0.001 0.000 0.248 58 I C 2.175 178.324 176.117 0.055 0.000 1.119 58 I CA 0.763 62.093 61.300 0.050 0.000 1.417 58 I CB -0.284 37.732 38.000 0.027 0.000 1.078 58 I HN 0.130 nan 8.210 nan 0.000 0.421 59 A N 0.276 123.113 122.820 0.029 0.000 2.168 59 A HA 0.031 4.352 4.320 0.001 0.000 0.215 59 A C 2.060 179.680 177.584 0.060 0.000 1.152 59 A CA 0.914 52.971 52.037 0.034 0.000 0.716 59 A CB -0.415 18.594 19.000 0.015 0.000 0.794 59 A HN 0.434 nan 8.150 nan 0.000 0.465 60 L N -1.371 119.908 121.223 0.093 0.000 2.616 60 L HA 0.029 4.369 4.340 0.001 0.000 0.229 60 L C 2.289 179.272 176.870 0.188 0.000 1.110 60 L CA 0.071 55.001 54.840 0.150 0.000 0.884 60 L CB -0.127 42.055 42.059 0.205 0.000 1.115 60 L HN 0.407 nan 8.230 nan 0.000 0.481 61 Q N 0.621 120.525 119.800 0.173 0.000 2.061 61 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 61 Q C -0.500 175.566 176.000 0.111 0.000 0.984 61 Q CA 1.621 57.511 55.803 0.144 0.000 0.846 61 Q CB -1.028 27.782 28.738 0.121 0.000 0.902 61 Q HN 0.404 nan 8.270 nan 0.000 0.421 62 P HA -0.176 nan 4.420 nan 0.000 0.215 62 P C 0.845 178.233 177.300 0.146 0.000 1.153 62 P CA 1.914 65.071 63.100 0.096 0.000 0.853 62 P CB -0.078 31.654 31.700 0.055 0.000 0.788 63 A N -1.179 121.727 122.820 0.144 0.000 1.968 63 A HA -0.119 4.202 4.320 0.001 0.000 0.217 63 A C 2.183 179.876 177.584 0.182 0.000 1.169 63 A CA 1.140 53.290 52.037 0.188 0.000 0.638 63 A CB -1.552 17.538 19.000 0.151 0.000 0.812 63 A HN 0.160 nan 8.150 nan 0.000 0.446 64 L N -0.634 120.667 121.223 0.130 0.000 2.072 64 L HA -0.057 4.283 4.340 0.001 0.000 0.205 64 L C 2.430 179.326 176.870 0.045 0.000 1.079 64 L CA 2.026 56.907 54.840 0.068 0.000 0.752 64 L CB -0.214 41.852 42.059 0.012 0.000 0.906 64 L HN 0.419 nan 8.230 nan 0.000 0.436 65 K N -0.971 119.475 120.400 0.075 0.000 2.097 65 K HA -0.220 4.101 4.320 0.001 0.000 0.205 65 K C 2.106 178.763 176.600 0.095 0.000 1.050 65 K CA 1.585 57.907 56.287 0.059 0.000 0.938 65 K CB -0.261 32.285 32.500 0.078 0.000 0.718 65 K HN 0.297 nan 8.250 nan 0.000 0.442 66 F N 1.665 121.621 119.950 0.010 0.000 2.060 66 F HA -0.188 4.340 4.527 0.001 0.000 0.295 66 F C 1.556 177.301 175.800 -0.091 0.000 1.120 66 F CA 2.057 60.067 58.000 0.018 0.000 1.205 66 F CB -0.106 38.959 39.000 0.108 0.000 0.986 66 F HN 0.141 nan 8.300 nan 0.000 0.470 67 N N -0.220 118.477 118.700 -0.004 0.000 2.270 67 N HA -0.033 4.707 4.740 0.001 0.000 0.181 67 N C 1.898 177.323 175.510 -0.141 0.000 1.016 67 N CA 0.963 53.966 53.050 -0.078 0.000 0.870 67 N CB -0.574 37.998 38.487 0.142 0.000 0.979 67 N HN 0.397 nan 8.380 nan 0.000 0.431 68 G N 0.274 109.011 108.800 -0.105 0.000 2.414 68 G HA2 -0.138 3.823 3.960 0.001 0.000 0.215 68 G HA3 -0.138 3.823 3.960 0.001 0.000 0.215 68 G C 1.586 176.368 174.900 -0.196 0.000 1.188 68 G CA 0.786 45.810 45.100 -0.127 0.000 0.783 68 G HN 0.374 nan 8.290 nan 0.000 0.537 69 G N 0.865 109.525 108.800 -0.233 0.000 2.418 69 G HA2 0.039 3.999 3.960 0.001 0.000 0.217 69 G HA3 0.039 3.999 3.960 0.001 0.000 0.217 69 G C 1.807 176.443 174.900 -0.440 0.000 1.158 69 G CA 1.398 46.318 45.100 -0.301 0.000 0.771 69 G HN 0.603 nan 8.290 nan 0.000 0.545 70 G N -0.432 107.971 108.800 -0.662 0.000 2.442 70 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 70 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 70 G C 1.579 176.216 174.900 -0.438 0.000 1.141 70 G CA 1.307 45.793 45.100 -1.023 0.000 0.763 70 G HN 0.627 nan 8.290 nan 0.000 0.554 71 H N 0.140 119.006 119.070 -0.340 0.000 2.395 71 H HA 0.094 4.651 4.556 0.001 0.000 0.299 71 H C 2.579 177.828 175.328 -0.132 0.000 1.070 71 H CA 0.750 56.750 56.048 -0.080 0.000 1.356 71 H CB 0.056 29.826 29.762 0.013 0.000 1.401 71 H HN 0.347 nan 8.280 nan 0.000 0.524 72 I N 1.070 121.439 120.570 -0.335 0.000 2.202 72 I HA -0.280 3.890 4.170 0.001 0.000 0.242 72 I C 2.090 177.992 176.117 -0.359 0.000 1.091 72 I CA 0.872 61.950 61.300 -0.371 0.000 1.368 72 I CB -0.386 37.415 38.000 -0.331 0.000 1.058 72 I HN 0.325 nan 8.210 nan 0.000 0.410 73 N N 0.711 119.123 118.700 -0.479 0.000 2.039 73 N HA -0.200 4.541 4.740 0.001 0.000 0.193 73 N C 1.866 176.975 175.510 -0.667 0.000 1.044 73 N CA 1.733 54.329 53.050 -0.757 0.000 0.847 73 N CB -0.858 36.805 38.487 -1.373 0.000 1.030 73 N HN 0.431 nan 8.380 nan 0.000 0.422 74 H N 0.375 119.104 119.070 -0.568 0.000 2.387 74 H HA 0.077 4.633 4.556 0.001 0.000 0.299 74 H C 2.211 177.072 175.328 -0.777 0.000 1.090 74 H CA 1.538 57.147 56.048 -0.732 0.000 1.332 74 H CB -0.184 28.995 29.762 -0.972 0.000 1.386 74 H HN 0.137 nan 8.280 nan 0.000 0.516 75 S N 0.031 115.611 115.700 -0.200 0.000 2.370 75 S HA -0.138 4.333 4.470 0.001 0.000 0.226 75 S C 2.191 176.821 174.600 0.049 0.000 1.033 75 S CA 1.353 59.626 58.200 0.122 0.000 1.011 75 S CB -0.208 63.051 63.200 0.099 0.000 0.852 75 S HN 0.320 nan 8.310 nan 0.000 0.457 76 I N 0.170 120.732 120.570 -0.014 0.000 2.315 76 I HA -0.136 4.034 4.170 0.001 0.000 0.248 76 I C 2.126 178.334 176.117 0.152 0.000 1.117 76 I CA 0.978 62.336 61.300 0.097 0.000 1.404 76 I CB -0.343 37.758 38.000 0.168 0.000 1.071 76 I HN 0.187 nan 8.210 nan 0.000 0.419 77 F N 1.182 121.047 119.950 -0.142 0.000 2.126 77 F HA -0.216 4.311 4.527 0.000 0.000 0.299 77 F C 2.104 177.938 175.800 0.057 0.000 1.096 77 F CA 1.334 59.258 58.000 -0.127 0.000 1.255 77 F CB -0.672 38.154 39.000 -0.290 0.000 0.997 77 F HN 0.047 nan 8.300 nan 0.000 0.479 78 W N 0.065 121.498 121.300 0.221 0.000 2.338 78 W HA -0.238 4.422 4.660 -0.000 0.000 0.304 78 W C 2.678 179.260 176.519 0.105 0.000 1.212 78 W CA 1.253 58.681 57.345 0.139 0.000 1.264 78 W CB -1.206 28.347 29.460 0.155 0.000 1.142 78 W HN 0.089 nan 8.180 nan 0.000 0.512 79 T N -2.421 112.312 114.554 0.298 0.000 3.035 79 T HA -0.088 4.262 4.350 0.001 0.000 0.268 79 T C 1.099 175.880 174.700 0.135 0.000 1.109 79 T CA 1.361 63.579 62.100 0.197 0.000 1.119 79 T CB -0.715 68.248 68.868 0.158 0.000 0.900 79 T HN 0.249 nan 8.240 nan 0.000 0.503 80 N N 0.153 118.902 118.700 0.081 0.000 2.463 80 N HA 0.154 4.894 4.740 0.001 0.000 0.181 80 N C -0.718 174.717 175.510 -0.126 0.000 1.078 80 N CA -0.056 52.981 53.050 -0.022 0.000 0.902 80 N CB 0.013 38.489 38.487 -0.018 0.000 0.970 80 N HN 0.248 nan 8.380 nan 0.000 0.451 81 L N -0.243 120.940 121.223 -0.066 0.000 2.334 81 L HA 0.557 4.897 4.340 0.001 0.000 0.270 81 L C 0.065 176.911 176.870 -0.040 0.000 1.018 81 L CA -0.707 54.048 54.840 -0.141 0.000 0.811 81 L CB 1.585 43.507 42.059 -0.229 0.000 1.271 81 L HN -0.201 nan 8.230 nan 0.000 0.443 82 S N 0.991 116.566 115.700 -0.209 0.000 2.604 82 S HA 0.440 4.910 4.470 0.001 0.000 0.296 82 S C -2.574 171.926 174.600 -0.167 0.000 1.097 82 S CA -0.640 57.468 58.200 -0.154 0.000 0.883 82 S CB 1.738 64.951 63.200 0.022 0.000 1.081 82 S HN 0.410 nan 8.310 nan 0.000 0.448 83 P HA 0.022 nan 4.420 nan 0.000 0.228 83 P C 0.279 177.574 177.300 -0.009 0.000 1.151 83 P CA 0.912 63.971 63.100 -0.069 0.000 0.770 83 P CB -0.519 31.153 31.700 -0.046 0.000 0.786 84 N N -0.781 117.921 118.700 0.003 0.000 2.203 84 N HA 0.159 4.900 4.740 0.001 0.000 0.207 84 N C 1.172 176.702 175.510 0.034 0.000 1.130 84 N CA -0.228 52.839 53.050 0.028 0.000 0.861 84 N CB 0.373 38.885 38.487 0.042 0.000 1.005 84 N HN 0.083 nan 8.380 nan 0.000 0.507 85 G N -0.290 108.511 108.800 0.001 0.000 2.509 85 G HA2 0.638 4.599 3.960 0.001 0.000 0.269 85 G HA3 0.638 4.599 3.960 0.001 0.000 0.269 85 G C 0.370 175.291 174.900 0.034 0.000 1.416 85 G CA 0.054 45.154 45.100 -0.000 0.000 1.052 85 G HN 0.298 nan 8.290 nan 0.000 0.542 86 G N -2.915 105.921 108.800 0.060 0.000 2.566 86 G HA2 0.516 4.476 3.960 0.001 0.000 0.599 86 G HA3 0.516 4.476 3.960 0.001 0.000 0.599 86 G C 0.796 175.914 174.900 0.364 0.000 1.292 86 G CA 0.414 45.618 45.100 0.173 0.000 0.922 86 G HN 2.731 nan 8.290 nan 0.000 0.514 87 G N -0.746 108.233 108.800 0.298 0.000 2.552 87 G HA2 0.094 4.055 3.960 0.001 0.000 0.265 87 G HA3 0.094 4.055 3.960 0.001 0.000 0.265 87 G C -0.026 174.944 174.900 0.116 0.000 1.234 87 G CA 1.058 46.263 45.100 0.175 0.000 0.944 87 G HN 1.575 nan 8.290 nan 0.000 0.568 88 E N 1.753 121.758 120.200 -0.324 0.000 2.227 88 E HA 0.511 4.861 4.350 0.001 0.000 0.268 88 E C -2.227 173.759 176.600 -1.023 0.000 0.907 88 E CA -1.665 54.107 56.400 -1.048 0.000 0.786 88 E CB 2.379 31.375 29.700 -1.174 0.000 1.191 88 E HN 0.473 nan 8.360 nan 0.000 0.411 89 P HA 0.048 nan 4.420 nan 0.000 0.271 89 P C -0.913 176.108 177.300 -0.464 0.000 1.233 89 P CA -0.029 62.521 63.100 -0.918 0.000 0.789 89 P CB 0.993 32.115 31.700 -0.963 0.000 0.951 90 K N -0.025 120.245 120.400 -0.217 0.000 2.281 90 K HA 0.612 4.932 4.320 0.001 0.000 0.242 90 K C 0.390 176.935 176.600 -0.091 0.000 0.971 90 K CA -0.386 55.816 56.287 -0.140 0.000 0.834 90 K CB 1.385 33.843 32.500 -0.069 0.000 1.181 90 K HN 0.846 nan 8.250 nan 0.000 0.435 91 G N 1.282 110.040 108.800 -0.070 0.000 2.642 91 G HA2 -0.345 3.615 3.960 0.001 0.000 0.231 91 G HA3 -0.345 3.615 3.960 0.001 0.000 0.231 91 G C 0.743 175.621 174.900 -0.038 0.000 1.338 91 G CA 0.568 45.649 45.100 -0.032 0.000 0.883 91 G HN 0.778 nan 8.290 nan 0.000 0.570 92 E N -0.601 119.611 120.200 0.020 0.000 2.114 92 E HA -0.174 4.176 4.350 0.001 0.000 0.199 92 E C 2.587 179.153 176.600 -0.056 0.000 1.008 92 E CA 2.505 58.938 56.400 0.055 0.000 0.810 92 E CB -0.229 29.589 29.700 0.196 0.000 0.739 92 E HN 0.880 nan 8.360 nan 0.000 0.456 93 L N 0.195 121.318 121.223 -0.167 0.000 2.013 93 L HA -0.170 4.171 4.340 0.001 0.000 0.212 93 L C 2.300 178.962 176.870 -0.346 0.000 1.073 93 L CA 1.980 56.534 54.840 -0.476 0.000 0.753 93 L CB -0.811 41.045 42.059 -0.339 0.000 0.890 93 L HN 0.419 nan 8.230 nan 0.000 0.432 94 L N -0.643 120.416 121.223 -0.272 0.000 2.131 94 L HA -0.165 4.176 4.340 0.001 0.000 0.210 94 L C 2.356 179.133 176.870 -0.154 0.000 1.092 94 L CA 1.664 56.349 54.840 -0.258 0.000 0.759 94 L CB -0.748 41.138 42.059 -0.289 0.000 0.903 94 L HN 0.329 nan 8.230 nan 0.000 0.435 95 E N -0.073 120.056 120.200 -0.119 0.000 2.072 95 E HA -0.078 4.273 4.350 0.001 0.000 0.190 95 E C 2.255 178.826 176.600 -0.048 0.000 0.982 95 E CA 1.206 57.570 56.400 -0.061 0.000 0.803 95 E CB -0.503 29.180 29.700 -0.028 0.000 0.755 95 E HN 0.606 nan 8.360 nan 0.000 0.453 96 A N 1.172 123.944 122.820 -0.080 0.000 1.972 96 A HA -0.118 4.202 4.320 0.001 0.000 0.219 96 A C 2.307 179.860 177.584 -0.052 0.000 1.169 96 A CA 0.897 52.906 52.037 -0.046 0.000 0.635 96 A CB -0.605 18.328 19.000 -0.112 0.000 0.810 96 A HN 0.168 nan 8.150 nan 0.000 0.446 97 I N -0.479 120.044 120.570 -0.079 0.000 2.315 97 I HA -0.235 3.936 4.170 0.001 0.000 0.248 97 I C 2.209 178.394 176.117 0.114 0.000 1.117 97 I CA 1.090 62.413 61.300 0.038 0.000 1.404 97 I CB -0.151 37.778 38.000 -0.119 0.000 1.071 97 I HN 0.196 nan 8.210 nan 0.000 0.419 98 K N 0.661 121.081 120.400 0.034 0.000 2.057 98 K HA -0.133 4.187 4.320 0.001 0.000 0.207 98 K C 2.139 178.740 176.600 0.000 0.000 1.049 98 K CA 1.250 57.559 56.287 0.035 0.000 0.931 98 K CB -0.430 32.073 32.500 0.006 0.000 0.714 98 K HN 0.357 nan 8.250 nan 0.000 0.440 99 R N 0.952 121.431 120.500 -0.035 0.000 2.061 99 R HA -0.099 4.241 4.340 0.001 0.000 0.230 99 R C 1.771 177.970 176.300 -0.169 0.000 1.140 99 R CA 1.662 57.720 56.100 -0.070 0.000 0.940 99 R CB -0.186 30.086 30.300 -0.046 0.000 0.839 99 R HN 0.231 nan 8.270 nan 0.000 0.429 100 D N -0.754 119.461 120.400 -0.308 0.000 2.269 100 D HA -0.104 4.536 4.640 0.001 0.000 0.208 100 D C 1.011 176.719 176.300 -0.986 0.000 0.963 100 D CA 1.214 54.789 54.000 -0.709 0.000 0.864 100 D CB 0.116 40.350 40.800 -0.943 0.000 0.936 100 D HN 0.267 nan 8.370 nan 0.000 0.505 101 F N -1.463 118.496 119.950 0.016 0.000 2.798 101 F HA 0.349 4.876 4.527 -0.001 0.000 0.328 101 F C 1.857 177.673 175.800 0.027 0.000 1.098 101 F CA 0.018 58.046 58.000 0.045 0.000 1.172 101 F CB 1.260 40.342 39.000 0.135 0.000 1.072 101 F HN 0.037 nan 8.300 nan 0.000 0.555 102 G N 0.904 109.769 108.800 0.108 0.000 3.586 102 G HA2 -0.237 3.723 3.960 0.001 0.000 0.212 102 G HA3 -0.237 3.723 3.960 0.001 0.000 0.212 102 G C 0.293 175.242 174.900 0.082 0.000 1.411 102 G CA 0.139 45.282 45.100 0.072 0.000 0.898 102 G HN 0.768 nan 8.290 nan 0.000 0.575 103 S N -1.191 114.582 115.700 0.122 0.000 2.656 103 S HA 0.679 5.149 4.470 0.001 0.000 0.273 103 S C 0.386 175.089 174.600 0.172 0.000 1.168 103 S CA 0.402 58.672 58.200 0.116 0.000 0.817 103 S CB 1.306 64.550 63.200 0.073 0.000 1.146 103 S HN 1.237 nan 8.310 nan 0.000 0.475 104 F N 1.638 121.590 119.950 0.004 0.000 2.134 104 F HA 0.001 4.529 4.527 0.001 0.000 0.299 104 F C 1.792 177.582 175.800 -0.016 0.000 1.097 104 F CA 2.075 60.077 58.000 0.003 0.000 1.264 104 F CB -0.450 38.497 39.000 -0.089 0.000 1.001 104 F HN 0.678 nan 8.300 nan 0.000 0.479 105 D N 0.123 120.481 120.400 -0.071 0.000 2.178 105 D HA -0.164 4.477 4.640 0.001 0.000 0.201 105 D C 2.149 178.306 176.300 -0.239 0.000 0.980 105 D CA 1.021 54.888 54.000 -0.221 0.000 0.842 105 D CB -0.258 40.486 40.800 -0.093 0.000 0.948 105 D HN 0.374 nan 8.370 nan 0.000 0.472 106 K N -0.066 120.271 120.400 -0.105 0.000 2.103 106 K HA -0.071 4.249 4.320 0.001 0.000 0.204 106 K C 2.051 178.577 176.600 -0.123 0.000 1.052 106 K CA 0.279 56.528 56.287 -0.064 0.000 0.945 106 K CB -0.150 32.379 32.500 0.048 0.000 0.722 106 K HN 0.124 nan 8.250 nan 0.000 0.443 107 F N 2.000 121.782 119.950 -0.280 0.000 2.146 107 F HA -0.189 4.342 4.527 0.006 0.000 0.298 107 F C 2.171 177.653 175.800 -0.530 0.000 1.096 107 F CA 1.425 59.118 58.000 -0.511 0.000 1.275 107 F CB 0.061 38.773 39.000 -0.481 0.000 1.008 107 F HN -0.171 nan 8.300 nan 0.000 0.480 108 K N 0.447 120.236 120.400 -1.019 0.000 2.032 108 K HA -0.218 4.103 4.320 0.001 0.000 0.209 108 K C 2.004 178.210 176.600 -0.657 0.000 1.048 108 K CA 2.134 57.694 56.287 -1.213 0.000 0.927 108 K CB -0.185 31.527 32.500 -1.312 0.000 0.712 108 K HN 0.420 nan 8.250 nan 0.000 0.441 109 E N 0.278 120.203 120.200 -0.457 0.000 2.051 109 E HA -0.199 4.151 4.350 0.001 0.000 0.192 109 E C 1.991 178.459 176.600 -0.219 0.000 0.991 109 E CA 1.366 57.608 56.400 -0.263 0.000 0.799 109 E CB 0.042 29.631 29.700 -0.185 0.000 0.748 109 E HN 0.249 nan 8.360 nan 0.000 0.449 110 K N 0.494 120.740 120.400 -0.256 0.000 2.032 110 K HA -0.165 4.155 4.320 0.001 0.000 0.209 110 K C 2.240 178.720 176.600 -0.201 0.000 1.048 110 K CA 0.983 57.157 56.287 -0.188 0.000 0.927 110 K CB -0.211 32.198 32.500 -0.152 0.000 0.712 110 K HN 0.040 nan 8.250 nan 0.000 0.441 111 L N 1.163 122.176 121.223 -0.349 0.000 2.156 111 L HA -0.095 4.245 4.340 0.001 0.000 0.208 111 L C 1.960 178.755 176.870 -0.126 0.000 1.095 111 L CA 1.764 56.460 54.840 -0.239 0.000 0.770 111 L CB -0.406 41.431 42.059 -0.370 0.000 0.914 111 L HN 0.077 nan 8.230 nan 0.000 0.439 112 T N -0.478 114.023 114.554 -0.088 0.000 2.904 112 T HA -0.045 4.305 4.350 0.001 0.000 0.267 112 T C 1.862 176.517 174.700 -0.076 0.000 1.059 112 T CA 1.079 63.154 62.100 -0.041 0.000 1.137 112 T CB -0.277 68.602 68.868 0.019 0.000 0.879 112 T HN 0.491 nan 8.240 nan 0.000 0.467 113 A N 1.229 124.001 122.820 -0.079 0.000 1.929 113 A HA 0.325 4.645 4.320 0.001 0.000 0.216 113 A C 2.555 180.114 177.584 -0.043 0.000 1.176 113 A CA 1.457 53.459 52.037 -0.058 0.000 0.628 113 A CB -0.819 18.149 19.000 -0.052 0.000 0.816 113 A HN 0.476 nan 8.150 nan 0.000 0.444 114 A N -0.620 122.176 122.820 -0.040 0.000 2.014 114 A HA 0.030 4.350 4.320 0.001 0.000 0.218 114 A C 2.358 179.931 177.584 -0.019 0.000 1.163 114 A CA 1.840 53.872 52.037 -0.009 0.000 0.652 114 A CB -0.505 18.506 19.000 0.018 0.000 0.808 114 A HN 0.432 nan 8.150 nan 0.000 0.449 115 S N -0.592 115.072 115.700 -0.059 0.000 2.371 115 S HA -0.059 4.412 4.470 0.001 0.000 0.221 115 S C 1.805 176.357 174.600 -0.079 0.000 1.036 115 S CA 1.127 59.274 58.200 -0.088 0.000 0.965 115 S CB -0.315 62.790 63.200 -0.158 0.000 0.845 115 S HN 0.291 nan 8.310 nan 0.000 0.475 116 V N 1.971 121.836 119.914 -0.081 0.000 2.626 116 V HA -0.098 4.022 4.120 0.001 0.000 0.252 116 V C 2.466 178.534 176.094 -0.043 0.000 1.067 116 V CA 1.804 64.061 62.300 -0.072 0.000 1.081 116 V CB -1.231 30.550 31.823 -0.070 0.000 0.686 116 V HN 0.600 nan 8.190 nan 0.000 0.468 117 G N -0.431 108.350 108.800 -0.032 0.000 2.448 117 G HA2 -0.095 3.865 3.960 0.001 0.000 0.218 117 G HA3 -0.095 3.865 3.960 0.001 0.000 0.218 117 G C 0.770 175.662 174.900 -0.013 0.000 1.135 117 G CA 0.180 45.270 45.100 -0.017 0.000 0.784 117 G HN 0.377 nan 8.290 nan 0.000 0.543 118 V N 1.646 121.552 119.914 -0.015 0.000 2.486 118 V HA -0.036 4.085 4.120 0.001 0.000 0.290 118 V C 0.220 176.294 176.094 -0.034 0.000 0.991 118 V CA 0.654 62.944 62.300 -0.016 0.000 1.142 118 V CB 0.254 32.064 31.823 -0.022 0.000 0.926 118 V HN 0.429 nan 8.190 nan 0.000 0.472 119 Q N 4.549 124.329 119.800 -0.033 0.000 2.406 119 Q HA 0.542 4.883 4.340 0.001 0.000 0.242 119 Q C 0.837 176.791 176.000 -0.077 0.000 1.036 119 Q CA 0.510 56.286 55.803 -0.044 0.000 0.904 119 Q CB 1.199 29.919 28.738 -0.029 0.000 1.244 119 Q HN 1.073 nan 8.270 nan 0.000 0.478 120 G N 1.615 110.348 108.800 -0.110 0.000 2.408 120 G HA2 -0.186 3.775 3.960 0.001 0.000 0.204 120 G HA3 -0.186 3.775 3.960 0.001 0.000 0.204 120 G C -0.679 174.037 174.900 -0.306 0.000 1.186 120 G CA -0.798 44.192 45.100 -0.184 0.000 1.139 120 G HN 0.452 nan 8.290 nan 0.000 0.563 121 S N 0.598 116.003 115.700 -0.491 0.000 2.554 121 S HA 0.809 5.280 4.470 0.001 0.000 0.278 121 S C 0.601 174.871 174.600 -0.550 0.000 1.242 121 S CA 0.730 58.350 58.200 -0.967 0.000 1.051 121 S CB 1.112 63.154 63.200 -1.930 0.000 0.986 121 S HN 2.155 nan 8.310 nan 0.000 0.502 122 G N 0.986 109.550 108.800 -0.393 0.000 2.321 122 G HA2 0.477 4.437 3.960 0.001 0.000 0.296 122 G HA3 0.477 4.437 3.960 0.001 0.000 0.296 122 G C -2.610 172.411 174.900 0.201 0.000 1.287 122 G CA -0.858 44.339 45.100 0.161 0.000 0.846 122 G HN 0.538 nan 8.290 nan 0.000 0.508 123 W N -0.808 120.537 121.300 0.075 0.000 3.033 123 W HA 0.676 5.336 4.660 0.000 0.000 0.336 123 W C 0.253 176.686 176.519 -0.143 0.000 1.173 123 W CA -0.309 56.968 57.345 -0.113 0.000 1.185 123 W CB 2.485 31.849 29.460 -0.159 0.000 1.425 123 W HN 0.920 nan 8.180 nan 0.000 0.536 124 G N 0.938 109.670 108.800 -0.113 0.000 2.416 124 G HA2 0.624 4.584 3.960 0.001 0.000 0.324 124 G HA3 0.624 4.584 3.960 0.001 0.000 0.324 124 G C -2.161 172.623 174.900 -0.193 0.000 1.194 124 G CA -0.513 44.543 45.100 -0.073 0.000 0.922 124 G HN 0.421 nan 8.290 nan 0.000 0.467 125 W N 1.425 122.805 121.300 0.133 0.000 2.915 125 W HA 0.528 5.187 4.660 -0.001 0.000 0.337 125 W C -0.714 175.915 176.519 0.183 0.000 1.102 125 W CA -0.968 56.468 57.345 0.150 0.000 1.224 125 W CB 2.507 32.040 29.460 0.122 0.000 1.416 125 W HN 0.449 nan 8.180 nan 0.000 0.503 126 L N 3.512 125.059 121.223 0.541 0.000 2.280 126 L HA 0.919 5.260 4.340 0.001 0.000 0.287 126 L C -0.072 177.086 176.870 0.481 0.000 1.023 126 L CA 0.045 55.189 54.840 0.506 0.000 0.819 126 L CB 0.434 42.833 42.059 0.567 0.000 1.212 126 L HN 0.469 nan 8.230 nan 0.000 0.420 127 G N 3.267 112.316 108.800 0.414 0.000 3.042 127 G HA2 0.554 4.514 3.960 0.001 0.000 0.278 127 G HA3 0.554 4.514 3.960 0.001 0.000 0.278 127 G C -1.896 173.246 174.900 0.402 0.000 1.371 127 G CA -0.552 44.751 45.100 0.339 0.000 1.009 127 G HN 0.467 nan 8.290 nan 0.000 0.523 128 F N 0.868 120.924 119.950 0.178 0.000 2.507 128 F HA 0.513 5.043 4.527 0.005 0.000 0.325 128 F C -0.368 175.486 175.800 0.089 0.000 1.116 128 F CA -1.329 56.775 58.000 0.173 0.000 0.930 128 F CB 2.146 41.250 39.000 0.174 0.000 1.146 128 F HN 0.326 nan 8.300 nan 0.000 0.447 129 N N 6.228 124.579 118.700 -0.582 0.000 2.469 129 N HA 0.123 4.863 4.740 0.001 0.000 0.239 129 N C 0.771 175.813 175.510 -0.781 0.000 1.053 129 N CA 0.114 52.860 53.050 -0.507 0.000 0.937 129 N CB 0.810 39.033 38.487 -0.440 0.000 1.163 129 N HN 0.745 nan 8.380 nan 0.000 0.509 130 K N 1.868 122.073 120.400 -0.326 0.000 2.026 130 K HA -0.165 4.155 4.320 0.001 0.000 0.208 130 K C 1.284 177.793 176.600 -0.152 0.000 1.048 130 K CA 0.987 57.217 56.287 -0.094 0.000 0.929 130 K CB 0.140 32.684 32.500 0.072 0.000 0.713 130 K HN 0.640 nan 8.250 nan 0.000 0.439 131 E N 0.696 120.798 120.200 -0.164 0.000 2.110 131 E HA -0.203 4.148 4.350 0.001 0.000 0.193 131 E C 1.865 178.346 176.600 -0.199 0.000 0.988 131 E CA 1.052 57.369 56.400 -0.138 0.000 0.804 131 E CB 0.266 29.901 29.700 -0.109 0.000 0.745 131 E HN 0.110 nan 8.360 nan 0.000 0.458 132 R N -1.053 119.232 120.500 -0.358 0.000 2.156 132 R HA 0.059 4.400 4.340 0.001 0.000 0.207 132 R C 1.359 177.355 176.300 -0.507 0.000 1.040 132 R CA 0.929 56.736 56.100 -0.489 0.000 1.013 132 R CB 0.179 29.951 30.300 -0.880 0.000 0.931 132 R HN 0.328 nan 8.270 nan 0.000 0.465 133 G N 2.458 110.907 108.800 -0.584 0.000 2.165 133 G HA2 -0.224 3.736 3.960 0.001 0.000 0.226 133 G HA3 -0.224 3.736 3.960 0.001 0.000 0.226 133 G C -0.085 174.672 174.900 -0.240 0.000 1.035 133 G CA 0.621 45.533 45.100 -0.313 0.000 0.744 133 G HN 0.659 nan 8.290 nan 0.000 0.501 134 H N -2.724 116.061 119.070 -0.475 0.000 2.990 134 H HA 0.686 5.241 4.556 -0.001 0.000 0.336 134 H C -0.155 175.061 175.328 -0.187 0.000 1.306 134 H CA -1.338 54.612 56.048 -0.162 0.000 1.118 134 H CB 1.039 30.731 29.762 -0.116 0.000 1.856 134 H HN 0.136 nan 8.280 nan 0.000 0.538 135 L N 0.521 121.940 121.223 0.327 0.000 2.466 135 L HA 0.278 4.619 4.340 0.001 0.000 0.257 135 L C 0.085 177.161 176.870 0.343 0.000 1.189 135 L CA -0.076 54.995 54.840 0.384 0.000 0.813 135 L CB 0.604 42.918 42.059 0.425 0.000 1.118 135 L HN 0.626 nan 8.230 nan 0.000 0.471 136 Q N 1.532 121.588 119.800 0.427 0.000 2.364 136 Q HA 0.323 4.663 4.340 0.001 0.000 0.251 136 Q C -1.548 174.695 176.000 0.406 0.000 0.927 136 Q CA -0.555 55.476 55.803 0.380 0.000 0.924 136 Q CB 1.616 30.505 28.738 0.252 0.000 1.419 136 Q HN 0.385 nan 8.270 nan 0.000 0.427 137 I N 2.565 123.395 120.570 0.434 0.000 2.529 137 I HA 0.642 4.812 4.170 0.001 0.000 0.284 137 I C 0.180 176.447 176.117 0.250 0.000 1.082 137 I CA 0.185 61.676 61.300 0.319 0.000 1.406 137 I CB 0.751 38.880 38.000 0.215 0.000 1.405 137 I HN 0.741 nan 8.210 nan 0.000 0.548 138 A N 4.998 127.975 122.820 0.261 0.000 2.572 138 A HA 0.873 5.193 4.320 0.001 0.000 0.295 138 A C -0.979 176.773 177.584 0.281 0.000 1.072 138 A CA -0.541 51.633 52.037 0.228 0.000 0.691 138 A CB 1.751 20.867 19.000 0.193 0.000 1.291 138 A HN 0.798 nan 8.150 nan 0.000 0.404 139 A N -0.016 122.938 122.820 0.223 0.000 2.356 139 A HA 0.774 5.095 4.320 0.001 0.000 0.323 139 A C -0.534 177.200 177.584 0.251 0.000 1.119 139 A CA -0.468 51.712 52.037 0.239 0.000 0.790 139 A CB 0.891 19.975 19.000 0.140 0.000 1.273 139 A HN 1.471 nan 8.150 nan 0.000 0.452 140 C N 1.876 121.363 119.300 0.312 0.000 2.698 140 C HA 0.734 5.194 4.460 0.001 0.000 0.309 140 C C -2.669 172.480 174.990 0.265 0.000 1.186 140 C CA -0.937 58.239 59.018 0.263 0.000 1.474 140 C CB 1.992 29.902 27.740 0.283 0.000 2.020 140 C HN 0.750 nan 8.230 nan 0.000 0.474 141 P HA 0.260 nan 4.420 nan 0.000 0.284 141 P C -0.067 177.393 177.300 0.266 0.000 1.253 141 P CA 0.595 63.794 63.100 0.167 0.000 0.800 141 P CB 0.706 32.466 31.700 0.101 0.000 0.961 142 N N 0.970 119.829 118.700 0.264 0.000 1.241 142 N HA -0.251 4.489 4.740 0.001 0.000 0.135 142 N C 0.466 176.513 175.510 0.895 0.000 0.723 142 N CA 1.222 54.611 53.050 0.565 0.000 0.950 142 N CB -1.193 37.619 38.487 0.542 0.000 1.215 142 N HN 0.551 nan 8.380 nan 0.000 0.520 143 Q N 1.213 121.404 119.800 0.652 0.000 2.201 143 Q HA 0.210 4.550 4.340 0.001 0.000 0.236 143 Q C -1.288 174.737 176.000 0.041 0.000 0.857 143 Q CA 0.213 56.140 55.803 0.206 0.000 1.025 143 Q CB 0.024 28.553 28.738 -0.349 0.000 1.124 143 Q HN 0.372 nan 8.270 nan 0.000 0.473 144 D N 3.602 124.086 120.400 0.140 0.000 2.382 144 D HA 0.080 4.720 4.640 0.001 0.000 0.259 144 D C -2.074 174.182 176.300 -0.073 0.000 1.224 144 D CA -1.176 52.848 54.000 0.040 0.000 0.894 144 D CB 0.783 41.633 40.800 0.083 0.000 1.127 144 D HN 0.101 nan 8.370 nan 0.000 0.487 145 P HA 0.009 nan 4.420 nan 0.000 0.272 145 P C 1.013 178.102 177.300 -0.352 0.000 1.223 145 P CA -0.545 62.367 63.100 -0.314 0.000 0.784 145 P CB 1.473 32.993 31.700 -0.299 0.000 0.923 146 L N 1.550 122.393 121.223 -0.633 0.000 1.961 146 L HA -0.218 4.122 4.340 0.001 0.000 0.210 146 L C 2.685 179.343 176.870 -0.354 0.000 1.072 146 L CA 1.989 56.455 54.840 -0.622 0.000 0.749 146 L CB -0.548 40.858 42.059 -1.088 0.000 0.889 146 L HN 0.521 nan 8.230 nan 0.000 0.432 147 Q N -0.699 118.896 119.800 -0.342 0.000 2.050 147 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 147 Q C 1.856 177.765 176.000 -0.150 0.000 0.980 147 Q CA 1.693 57.373 55.803 -0.205 0.000 0.840 147 Q CB -0.251 28.377 28.738 -0.183 0.000 0.898 147 Q HN 0.641 nan 8.270 nan 0.000 0.424 148 G N -0.710 107.993 108.800 -0.161 0.000 2.559 148 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 148 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 148 G C 1.186 176.033 174.900 -0.089 0.000 1.126 148 G CA 1.366 46.396 45.100 -0.116 0.000 0.778 148 G HN 0.543 nan 8.290 nan 0.000 0.543 149 T N -4.318 110.178 114.554 -0.096 0.000 2.975 149 T HA 0.143 4.493 4.350 0.001 0.000 0.261 149 T C 1.693 176.364 174.700 -0.049 0.000 0.984 149 T CA 1.194 63.259 62.100 -0.060 0.000 0.911 149 T CB 0.470 69.311 68.868 -0.045 0.000 1.127 149 T HN 0.247 nan 8.240 nan 0.000 0.514 150 T N -3.178 111.336 114.554 -0.067 0.000 3.046 150 T HA 0.495 4.846 4.350 0.001 0.000 0.270 150 T C 1.883 176.554 174.700 -0.048 0.000 0.920 150 T CA 0.760 62.833 62.100 -0.046 0.000 0.874 150 T CB 0.005 68.849 68.868 -0.041 0.000 1.214 150 T HN 1.043 nan 8.240 nan 0.000 0.536 151 G N 1.816 110.577 108.800 -0.066 0.000 2.184 151 G HA2 -0.212 3.748 3.960 0.001 0.000 0.264 151 G HA3 -0.212 3.748 3.960 0.001 0.000 0.264 151 G C -0.050 174.819 174.900 -0.050 0.000 0.975 151 G CA 0.397 45.464 45.100 -0.056 0.000 0.642 151 G HN 0.678 nan 8.290 nan 0.000 0.536 152 L N 1.233 122.419 121.223 -0.061 0.000 2.375 152 L HA 0.487 4.827 4.340 0.001 0.000 0.271 152 L C 0.742 177.580 176.870 -0.054 0.000 1.107 152 L CA -1.197 53.625 54.840 -0.031 0.000 0.806 152 L CB 0.851 42.904 42.059 -0.010 0.000 1.146 152 L HN -0.054 nan 8.230 nan 0.000 0.447 153 I N 3.156 123.750 120.570 0.039 0.000 2.352 153 I HA 0.262 4.433 4.170 0.001 0.000 0.290 153 I C -2.149 173.987 176.117 0.032 0.000 1.036 153 I CA -2.768 58.551 61.300 0.032 0.000 1.336 153 I CB 0.547 38.626 38.000 0.132 0.000 1.407 153 I HN 0.204 nan 8.210 nan 0.000 0.497 154 P HA 0.168 nan 4.420 nan 0.000 0.271 154 P C 0.162 177.575 177.300 0.187 0.000 1.220 154 P CA -0.094 62.962 63.100 -0.074 0.000 0.768 154 P CB 1.076 32.523 31.700 -0.421 0.000 0.848 155 L N 3.262 124.695 121.223 0.350 0.000 2.586 155 L HA 0.362 4.702 4.340 0.001 0.000 0.204 155 L C 0.182 177.269 176.870 0.360 0.000 1.053 155 L CA 0.842 55.883 54.840 0.335 0.000 0.856 155 L CB -0.524 41.748 42.059 0.356 0.000 1.192 155 L HN 0.243 nan 8.230 nan 0.000 0.484 156 L N -0.027 121.458 121.223 0.437 0.000 2.541 156 L HA 0.780 5.121 4.340 0.001 0.000 0.266 156 L C -0.558 176.442 176.870 0.217 0.000 0.966 156 L CA -0.253 54.768 54.840 0.301 0.000 0.871 156 L CB 1.220 43.445 42.059 0.276 0.000 1.232 156 L HN 0.058 nan 8.230 nan 0.000 0.408 157 G N 4.215 112.989 108.800 -0.044 0.000 2.415 157 G HA2 0.590 4.551 3.960 0.001 0.000 0.327 157 G HA3 0.590 4.551 3.960 0.001 0.000 0.327 157 G C -1.447 173.291 174.900 -0.270 0.000 1.182 157 G CA -0.461 44.159 45.100 -0.801 0.000 0.924 157 G HN 0.694 nan 8.290 nan 0.000 0.470 158 I N 1.282 121.605 120.570 -0.410 0.000 2.411 158 I HA 0.387 4.558 4.170 0.001 0.000 0.284 158 I C -0.964 174.735 176.117 -0.698 0.000 1.012 158 I CA -1.084 60.008 61.300 -0.347 0.000 1.119 158 I CB 1.760 39.526 38.000 -0.389 0.000 1.261 158 I HN 0.307 nan 8.210 nan 0.000 0.448 159 D N 5.859 125.449 120.400 -1.350 0.000 2.358 159 D HA 0.142 4.782 4.640 0.001 0.000 0.258 159 D C 0.687 176.608 176.300 -0.632 0.000 1.223 159 D CA 0.111 53.021 54.000 -1.818 0.000 0.886 159 D CB 1.157 40.574 40.800 -2.306 0.000 1.120 159 D HN 0.418 nan 8.370 nan 0.000 0.482 160 V N 1.731 121.374 119.914 -0.452 0.000 3.043 160 V HA 0.397 4.518 4.120 0.001 0.000 0.357 160 V C 0.080 176.193 176.094 0.032 0.000 1.372 160 V CA -1.034 61.246 62.300 -0.034 0.000 1.214 160 V CB -1.071 30.725 31.823 -0.044 0.000 1.224 160 V HN 0.273 nan 8.190 nan 0.000 0.507 161 W N 1.334 122.370 121.300 -0.441 0.000 2.202 161 W HA 0.398 5.058 4.660 0.000 0.000 0.332 161 W C 1.577 177.739 176.519 -0.595 0.000 1.263 161 W CA -0.023 57.010 57.345 -0.521 0.000 1.223 161 W CB 0.758 29.652 29.460 -0.942 0.000 1.128 161 W HN 0.253 nan 8.180 nan 0.000 0.573 162 E N 0.449 120.440 120.200 -0.349 0.000 2.160 162 E HA -0.301 4.050 4.350 0.001 0.000 0.195 162 E C 1.887 178.175 176.600 -0.520 0.000 0.991 162 E CA 1.674 57.693 56.400 -0.635 0.000 0.810 162 E CB -0.262 29.155 29.700 -0.471 0.000 0.742 162 E HN 0.646 nan 8.360 nan 0.000 0.466 163 H N -0.976 117.988 119.070 -0.177 0.000 2.545 163 H HA 0.165 4.721 4.556 0.000 0.000 0.282 163 H C 1.549 176.654 175.328 -0.371 0.000 1.020 163 H CA 0.710 56.644 56.048 -0.190 0.000 1.243 163 H CB 0.091 29.818 29.762 -0.059 0.000 1.377 163 H HN 0.100 nan 8.280 nan 0.000 0.581 164 A N 0.419 123.027 122.820 -0.353 0.000 2.275 164 A HA 0.090 4.410 4.320 0.001 0.000 0.212 164 A C 1.041 178.426 177.584 -0.333 0.000 1.201 164 A CA 0.235 52.056 52.037 -0.361 0.000 0.843 164 A CB -0.417 18.416 19.000 -0.279 0.000 0.873 164 A HN 0.755 nan 8.150 nan 0.000 0.492 165 Y N -7.619 112.463 120.300 -0.363 0.000 2.831 165 Y HA 0.301 4.851 4.550 0.000 0.000 0.296 165 Y C 1.197 177.075 175.900 -0.036 0.000 0.958 165 Y CA -0.550 57.352 58.100 -0.329 0.000 1.179 165 Y CB -0.315 37.597 38.460 -0.913 0.000 1.436 165 Y HN -0.042 nan 8.280 nan 0.000 0.588 166 Y N 1.751 121.788 120.300 -0.438 0.000 2.181 166 Y HA -0.119 4.432 4.550 0.000 0.000 0.288 166 Y C 2.043 177.902 175.900 -0.070 0.000 1.146 166 Y CA 2.295 60.262 58.100 -0.222 0.000 1.164 166 Y CB -0.165 38.118 38.460 -0.295 0.000 0.982 166 Y HN 0.262 nan 8.280 nan 0.000 0.515 167 L N -0.343 120.887 121.223 0.013 0.000 2.265 167 L HA -0.249 4.091 4.340 0.001 0.000 0.215 167 L C 2.390 179.202 176.870 -0.097 0.000 1.117 167 L CA 1.794 56.619 54.840 -0.025 0.000 0.782 167 L CB -0.263 41.791 42.059 -0.008 0.000 0.914 167 L HN 0.350 nan 8.230 nan 0.000 0.441 168 Q N -1.646 118.079 119.800 -0.125 0.000 2.499 168 Q HA -0.042 4.298 4.340 0.001 0.000 0.213 168 Q C 1.572 177.322 176.000 -0.417 0.000 0.929 168 Q CA 0.356 55.989 55.803 -0.284 0.000 0.904 168 Q CB 0.169 28.698 28.738 -0.349 0.000 1.052 168 Q HN 0.434 nan 8.270 nan 0.000 0.589 169 Y N 0.638 120.933 120.300 -0.009 0.000 2.462 169 Y HA 0.213 4.763 4.550 0.001 0.000 0.261 169 Y C 0.354 176.195 175.900 -0.098 0.000 1.146 169 Y CA -0.167 57.934 58.100 0.001 0.000 1.283 169 Y CB 0.612 39.126 38.460 0.089 0.000 1.090 169 Y HN 0.028 nan 8.280 nan 0.000 0.526 170 K N 0.173 120.440 120.400 -0.222 0.000 1.987 170 K HA -0.321 3.999 4.320 0.001 0.000 0.206 170 K C 0.873 177.180 176.600 -0.488 0.000 1.587 170 K CA 1.571 57.397 56.287 -0.768 0.000 0.589 170 K CB -1.248 30.976 32.500 -0.461 0.000 0.682 170 K HN 0.411 nan 8.250 nan 0.000 0.876 171 N N 0.909 119.449 118.700 -0.267 0.000 2.609 171 N HA -0.068 4.673 4.740 0.001 0.000 0.190 171 N C 0.012 175.617 175.510 0.158 0.000 1.157 171 N CA 1.159 54.317 53.050 0.180 0.000 0.918 171 N CB -0.132 38.462 38.487 0.178 0.000 0.978 171 N HN 0.221 nan 8.380 nan 0.000 0.448 172 V N 1.760 121.731 119.914 0.094 0.000 2.153 172 V HA 0.168 4.289 4.120 0.001 0.000 0.250 172 V C 1.855 177.922 176.094 -0.046 0.000 1.334 172 V CA -0.436 61.893 62.300 0.048 0.000 1.249 172 V CB -0.328 31.532 31.823 0.063 0.000 1.371 172 V HN 0.230 nan 8.190 nan 0.000 0.498 173 R N 3.752 124.161 120.500 -0.152 0.000 2.105 173 R HA -0.125 4.215 4.340 0.001 0.000 0.239 173 R C -0.608 175.505 176.300 -0.311 0.000 1.135 173 R CA 1.739 57.546 56.100 -0.489 0.000 0.967 173 R CB -0.751 29.300 30.300 -0.415 0.000 0.861 173 R HN 0.483 nan 8.270 nan 0.000 0.442 174 P HA -0.118 nan 4.420 nan 0.000 0.218 174 P C 0.251 177.459 177.300 -0.155 0.000 1.148 174 P CA 1.379 64.395 63.100 -0.139 0.000 0.822 174 P CB -0.023 31.631 31.700 -0.077 0.000 0.784 175 D N -2.183 118.130 120.400 -0.145 0.000 2.178 175 D HA -0.165 4.475 4.640 0.001 0.000 0.202 175 D C 1.814 177.834 176.300 -0.467 0.000 0.974 175 D CA 0.938 54.847 54.000 -0.151 0.000 0.841 175 D CB -0.915 39.914 40.800 0.047 0.000 0.953 175 D HN 0.288 nan 8.370 nan 0.000 0.478 176 Y N 0.958 120.746 120.300 -0.852 0.000 2.145 176 Y HA -0.186 4.364 4.550 0.001 0.000 0.286 176 Y C 1.998 177.547 175.900 -0.586 0.000 1.145 176 Y CA 1.010 58.454 58.100 -1.092 0.000 1.148 176 Y CB -0.054 37.901 38.460 -0.842 0.000 0.981 176 Y HN -0.133 nan 8.280 nan 0.000 0.507 177 L N 1.392 122.226 121.223 -0.649 0.000 2.131 177 L HA -0.223 4.117 4.340 0.001 0.000 0.210 177 L C 2.398 179.043 176.870 -0.375 0.000 1.092 177 L CA 1.976 56.437 54.840 -0.632 0.000 0.759 177 L CB -1.161 40.685 42.059 -0.355 0.000 0.903 177 L HN 0.387 nan 8.230 nan 0.000 0.435 178 K N -0.107 120.191 120.400 -0.170 0.000 2.155 178 K HA -0.081 4.240 4.320 0.001 0.000 0.203 178 K C 1.961 178.591 176.600 0.050 0.000 1.052 178 K CA 1.066 57.390 56.287 0.062 0.000 0.948 178 K CB 0.249 32.763 32.500 0.023 0.000 0.728 178 K HN 0.209 nan 8.250 nan 0.000 0.448 179 A N 1.161 123.918 122.820 -0.104 0.000 2.016 179 A HA -0.015 4.305 4.320 0.001 0.000 0.217 179 A C 1.948 179.476 177.584 -0.093 0.000 1.162 179 A CA 0.530 52.575 52.037 0.014 0.000 0.662 179 A CB -0.316 18.755 19.000 0.118 0.000 0.812 179 A HN 0.408 nan 8.150 nan 0.000 0.450 180 I N -1.625 118.746 120.570 -0.332 0.000 2.614 180 I HA -0.208 3.963 4.170 0.001 0.000 0.258 180 I C 1.833 177.700 176.117 -0.416 0.000 1.189 180 I CA 0.819 61.859 61.300 -0.433 0.000 1.462 180 I CB -0.074 37.509 38.000 -0.695 0.000 1.092 180 I HN 0.599 nan 8.210 nan 0.000 0.442 181 W N 0.920 122.107 121.300 -0.188 0.000 2.421 181 W HA -0.161 4.498 4.660 -0.001 0.000 0.270 181 W C 2.146 178.604 176.519 -0.101 0.000 1.233 181 W CA 0.329 57.618 57.345 -0.093 0.000 1.226 181 W CB -0.548 28.907 29.460 -0.009 0.000 1.121 181 W HN 0.169 nan 8.180 nan 0.000 0.579 182 N N 0.097 118.760 118.700 -0.063 0.000 2.396 182 N HA -0.085 4.655 4.740 0.001 0.000 0.180 182 N C 1.319 176.662 175.510 -0.277 0.000 1.028 182 N CA 1.602 54.493 53.050 -0.264 0.000 0.893 182 N CB -0.254 37.736 38.487 -0.828 0.000 0.967 182 N HN 0.217 nan 8.380 nan 0.000 0.440 183 V N -1.671 118.085 119.914 -0.264 0.000 3.006 183 V HA 0.362 4.483 4.120 0.001 0.000 0.357 183 V C 0.140 176.082 176.094 -0.254 0.000 1.377 183 V CA -0.507 61.664 62.300 -0.215 0.000 1.198 183 V CB -0.173 31.543 31.823 -0.178 0.000 1.216 183 V HN -0.146 nan 8.190 nan 0.000 0.520 184 I N 2.882 123.273 120.570 -0.298 0.000 2.396 184 I HA 0.292 4.463 4.170 0.001 0.000 0.289 184 I C 0.477 176.271 176.117 -0.539 0.000 1.056 184 I CA 0.325 61.311 61.300 -0.523 0.000 1.365 184 I CB 0.656 38.166 38.000 -0.818 0.000 1.407 184 I HN 0.294 nan 8.210 nan 0.000 0.509 185 N N 6.541 125.021 118.700 -0.367 0.000 2.605 185 N HA 0.013 4.754 4.740 0.001 0.000 0.258 185 N C 0.687 176.119 175.510 -0.129 0.000 1.156 185 N CA -0.053 52.899 53.050 -0.163 0.000 1.008 185 N CB 0.058 38.523 38.487 -0.036 0.000 1.354 185 N HN 0.460 nan 8.380 nan 0.000 0.509 186 W N 1.211 122.562 121.300 0.085 0.000 2.465 186 W HA -0.011 4.649 4.660 0.001 0.000 0.268 186 W C 1.997 178.558 176.519 0.069 0.000 1.242 186 W CA -0.126 57.269 57.345 0.084 0.000 1.248 186 W CB 0.313 29.808 29.460 0.059 0.000 1.118 186 W HN 0.553 nan 8.180 nan 0.000 0.587 187 E N 0.782 121.135 120.200 0.255 0.000 2.107 187 E HA -0.229 4.121 4.350 0.001 0.000 0.191 187 E C 2.006 178.700 176.600 0.156 0.000 0.982 187 E CA 0.958 57.464 56.400 0.177 0.000 0.809 187 E CB -0.404 29.372 29.700 0.128 0.000 0.756 187 E HN 0.327 nan 8.360 nan 0.000 0.459 188 N N 0.325 119.108 118.700 0.139 0.000 2.135 188 N HA -0.131 4.609 4.740 0.001 0.000 0.186 188 N C 1.976 177.580 175.510 0.157 0.000 1.027 188 N CA 1.373 54.498 53.050 0.125 0.000 0.849 188 N CB 0.139 38.686 38.487 0.100 0.000 1.002 188 N HN 0.026 nan 8.380 nan 0.000 0.425 189 V N 1.329 121.361 119.914 0.195 0.000 2.407 189 V HA -0.199 3.921 4.120 0.001 0.000 0.248 189 V C 2.591 178.851 176.094 0.276 0.000 1.055 189 V CA 2.215 64.671 62.300 0.260 0.000 1.049 189 V CB -1.221 30.823 31.823 0.370 0.000 0.662 189 V HN 0.594 nan 8.190 nan 0.000 0.455 190 T N -2.404 112.309 114.554 0.265 0.000 2.995 190 T HA -0.132 4.219 4.350 0.001 0.000 0.269 190 T C 1.600 176.421 174.700 0.202 0.000 1.091 190 T CA 1.320 63.565 62.100 0.241 0.000 1.128 190 T CB -0.185 68.794 68.868 0.186 0.000 0.891 190 T HN 0.564 nan 8.240 nan 0.000 0.492 191 E N 1.228 121.522 120.200 0.156 0.000 2.028 191 E HA -0.039 4.311 4.350 0.001 0.000 0.190 191 E C 2.661 179.311 176.600 0.082 0.000 0.984 191 E CA 0.740 57.200 56.400 0.101 0.000 0.800 191 E CB -0.031 29.723 29.700 0.089 0.000 0.758 191 E HN 0.492 nan 8.360 nan 0.000 0.448 192 R N -0.239 120.329 120.500 0.113 0.000 2.096 192 R HA -0.177 4.164 4.340 0.001 0.000 0.235 192 R C 2.350 178.692 176.300 0.069 0.000 1.127 192 R CA 1.396 57.551 56.100 0.091 0.000 0.968 192 R CB -0.423 29.955 30.300 0.130 0.000 0.861 192 R HN 0.278 nan 8.270 nan 0.000 0.440 193 Y N 1.179 121.473 120.300 -0.009 0.000 2.163 193 Y HA -0.152 4.395 4.550 -0.004 0.000 0.288 193 Y C 2.191 177.974 175.900 -0.194 0.000 1.136 193 Y CA 1.427 59.465 58.100 -0.103 0.000 1.147 193 Y CB -0.080 38.367 38.460 -0.023 0.000 0.987 193 Y HN -0.122 nan 8.280 nan 0.000 0.509 194 M N 0.051 119.529 119.600 -0.204 0.000 2.213 194 M HA -0.125 4.356 4.480 0.001 0.000 0.263 194 M C 2.275 178.417 176.300 -0.264 0.000 1.062 194 M CA 1.500 56.629 55.300 -0.284 0.000 1.105 194 M CB -1.477 31.081 32.600 -0.069 0.000 1.385 194 M HN 0.504 nan 8.290 nan 0.000 0.417 195 A N -1.109 121.604 122.820 -0.178 0.000 2.168 195 A HA -0.094 4.227 4.320 0.001 0.000 0.215 195 A C 2.332 179.806 177.584 -0.183 0.000 1.152 195 A CA 0.973 52.929 52.037 -0.135 0.000 0.716 195 A CB -0.796 18.166 19.000 -0.065 0.000 0.794 195 A HN 0.565 nan 8.150 nan 0.000 0.465 196 C N -0.407 118.696 119.300 -0.329 0.000 2.522 196 C HA 0.049 4.509 4.460 0.001 0.000 0.280 196 C C 2.302 177.080 174.990 -0.354 0.000 1.303 196 C CA 0.617 59.408 59.018 -0.379 0.000 1.709 196 C CB -0.449 26.832 27.740 -0.766 0.000 2.071 196 C HN 0.483 nan 8.230 nan 0.000 0.492 197 K N 1.870 121.980 120.400 -0.483 0.000 2.442 197 K HA -0.050 4.270 4.320 0.001 0.000 0.198 197 K C 0.979 177.485 176.600 -0.156 0.000 1.044 197 K CA 0.591 56.698 56.287 -0.299 0.000 0.948 197 K CB -0.381 31.916 32.500 -0.338 0.000 0.762 197 K HN 0.598 nan 8.250 nan 0.000 0.472 198 K N 0.000 120.310 120.400 -0.150 0.000 2.780 198 K HA 0.000 4.320 4.320 0.001 0.000 0.191 198 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 198 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543