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 1pm9_1_B 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 WEHAYFLQYK 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 0.000 176.463 176.600 -0.228 0.000 0.988 1 K CA 0.000 56.185 56.287 -0.170 0.000 0.838 1 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 2 H N 0.670 119.724 119.070 -0.026 0.000 2.615 2 H HA 0.670 5.227 4.556 0.001 0.000 0.363 2 H C 0.836 176.100 175.328 -0.107 0.000 1.148 2 H CA 0.953 56.967 56.048 -0.056 0.000 1.401 2 H CB 1.564 31.230 29.762 -0.159 0.000 1.461 2 H HN 0.897 nan 8.280 nan 0.000 0.588 3 S N 1.396 117.111 115.700 0.025 0.000 2.595 3 S HA 0.366 4.836 4.470 0.000 0.000 0.281 3 S C -1.028 173.561 174.600 -0.018 0.000 1.117 3 S CA -1.149 57.039 58.200 -0.020 0.000 0.873 3 S CB 1.498 64.703 63.200 0.008 0.000 1.108 3 S HN 0.469 nan 8.310 nan 0.000 0.477 4 L N 3.537 124.708 121.223 -0.087 0.000 2.385 4 L HA 0.438 4.779 4.340 0.000 0.000 0.281 4 L C -2.069 174.813 176.870 0.020 0.000 1.106 4 L CA -1.339 53.411 54.840 -0.150 0.000 0.856 4 L CB -0.137 41.764 42.059 -0.264 0.000 1.186 4 L HN 0.554 nan 8.230 nan 0.000 0.453 5 P HA 0.103 nan 4.420 nan 0.000 0.272 5 P C -0.947 176.474 177.300 0.200 0.000 1.223 5 P CA -0.324 62.895 63.100 0.198 0.000 0.784 5 P CB 0.720 32.598 31.700 0.296 0.000 0.923 6 D N 0.896 121.333 120.400 0.062 0.000 2.339 6 D HA 0.227 4.868 4.640 0.000 0.000 0.245 6 D C 0.594 176.733 176.300 -0.269 0.000 1.115 6 D CA -0.149 53.801 54.000 -0.082 0.000 0.917 6 D CB 0.802 41.534 40.800 -0.113 0.000 1.192 6 D HN 0.251 nan 8.370 nan 0.000 0.428 7 L N 2.545 123.383 121.223 -0.640 0.000 2.436 7 L HA 0.166 4.507 4.340 0.000 0.000 0.265 7 L C -1.212 175.245 176.870 -0.689 0.000 1.168 7 L CA -1.248 53.077 54.840 -0.858 0.000 0.815 7 L CB 0.520 41.860 42.059 -1.198 0.000 1.109 7 L HN 0.251 nan 8.230 nan 0.000 0.462 8 P HA 0.086 nan 4.420 nan 0.000 0.253 8 P C -1.358 175.761 177.300 -0.302 0.000 1.459 8 P CA 0.303 63.165 63.100 -0.397 0.000 0.908 8 P CB -0.043 31.565 31.700 -0.153 0.000 1.470 9 Y N -3.716 116.490 120.300 -0.157 0.000 2.677 9 Y HA 0.482 5.032 4.550 -0.000 0.000 0.334 9 Y C -0.521 175.246 175.900 -0.222 0.000 1.196 9 Y CA -1.922 56.093 58.100 -0.142 0.000 1.059 9 Y CB -0.381 38.027 38.460 -0.087 0.000 1.315 9 Y HN -0.364 nan 8.280 nan 0.000 0.455 10 D N 0.373 120.791 120.400 0.030 0.000 2.361 10 D HA 0.013 4.653 4.640 0.000 0.000 0.239 10 D C 0.642 176.953 176.300 0.018 0.000 1.200 10 D CA 0.169 54.110 54.000 -0.098 0.000 0.915 10 D CB 0.437 41.218 40.800 -0.032 0.000 1.170 10 D HN 0.658 nan 8.370 nan 0.000 0.444 11 Y N 0.301 120.611 120.300 0.016 0.000 2.256 11 Y HA -0.020 4.530 4.550 0.000 0.000 0.288 11 Y C 2.354 178.288 175.900 0.057 0.000 1.155 11 Y CA 1.326 59.442 58.100 0.026 0.000 1.203 11 Y CB -0.339 38.123 38.460 0.003 0.000 0.980 11 Y HN 0.482 nan 8.280 nan 0.000 0.530 12 G N -1.599 107.316 108.800 0.191 0.000 3.337 12 G HA2 0.276 4.236 3.960 0.000 0.000 0.246 12 G HA3 0.276 4.236 3.960 0.000 0.000 0.246 12 G C 1.589 176.531 174.900 0.070 0.000 1.131 12 G CA 0.404 45.574 45.100 0.116 0.000 0.773 12 G HN 0.365 nan 8.290 nan 0.000 0.544 13 A N 0.377 123.240 122.820 0.073 0.000 2.121 13 A HA 0.185 4.505 4.320 0.000 0.000 0.218 13 A C 1.934 179.478 177.584 -0.067 0.000 1.154 13 A CA 0.601 52.640 52.037 0.003 0.000 0.679 13 A CB -0.135 18.877 19.000 0.019 0.000 0.795 13 A HN 0.386 nan 8.150 nan 0.000 0.458 14 L N -0.281 120.912 121.223 -0.049 0.000 2.667 14 L HA 0.149 4.490 4.340 0.000 0.000 0.232 14 L C 0.157 177.062 176.870 0.058 0.000 1.138 14 L CA -0.295 54.532 54.840 -0.022 0.000 0.921 14 L CB -0.192 41.848 42.059 -0.032 0.000 1.180 14 L HN 0.341 nan 8.230 nan 0.000 0.487 15 E N 2.310 122.523 120.200 0.022 0.000 2.404 15 E HA 0.040 4.390 4.350 0.000 0.000 0.261 15 E C -1.434 175.095 176.600 -0.118 0.000 1.074 15 E CA -1.233 55.153 56.400 -0.024 0.000 0.917 15 E CB 0.733 30.424 29.700 -0.014 0.000 0.965 15 E HN 0.004 nan 8.360 nan 0.000 0.433 16 P HA 0.003 nan 4.420 nan 0.000 0.257 16 P C 0.371 177.546 177.300 -0.209 0.000 1.281 16 P CA 0.536 63.497 63.100 -0.231 0.000 0.826 16 P CB 0.328 31.894 31.700 -0.224 0.000 1.237 17 H N 0.486 119.624 119.070 0.113 0.000 2.363 17 H HA 0.178 4.734 4.556 0.000 0.000 0.301 17 H C 1.006 176.501 175.328 0.278 0.000 1.074 17 H CA 0.879 57.039 56.048 0.187 0.000 1.354 17 H CB 0.304 30.140 29.762 0.123 0.000 1.397 17 H HN 0.218 nan 8.280 nan 0.000 0.516 18 I N 2.829 123.576 120.570 0.296 0.000 2.468 18 I HA 0.041 4.211 4.170 0.000 0.000 0.284 18 I C -0.338 175.884 176.117 0.175 0.000 1.038 18 I CA -0.966 60.516 61.300 0.303 0.000 1.083 18 I CB 1.668 39.869 38.000 0.335 0.000 1.223 18 I HN 0.137 nan 8.210 nan 0.000 0.443 19 N N 5.176 123.944 118.700 0.114 0.000 2.371 19 N HA 0.171 4.911 4.740 0.000 0.000 0.243 19 N C 0.992 176.554 175.510 0.086 0.000 1.287 19 N CA 0.126 53.212 53.050 0.061 0.000 0.911 19 N CB 0.906 39.394 38.487 0.002 0.000 1.142 19 N HN 0.630 nan 8.380 nan 0.000 0.451 20 A N 0.332 123.192 122.820 0.067 0.000 1.908 20 A HA -0.266 4.054 4.320 0.000 0.000 0.218 20 A C 2.112 179.709 177.584 0.022 0.000 1.181 20 A CA 1.856 53.941 52.037 0.080 0.000 0.627 20 A CB -1.156 17.892 19.000 0.081 0.000 0.818 20 A HN 0.897 nan 8.150 nan 0.000 0.445 21 Q N -0.411 119.390 119.800 0.002 0.000 2.124 21 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 21 Q C 1.911 177.897 176.000 -0.023 0.000 0.977 21 Q CA 1.684 57.468 55.803 -0.032 0.000 0.850 21 Q CB -0.264 28.463 28.738 -0.019 0.000 0.901 21 Q HN 0.723 nan 8.270 nan 0.000 0.429 22 I N -0.032 120.558 120.570 0.034 0.000 2.179 22 I HA -0.300 3.870 4.170 0.000 0.000 0.242 22 I C 2.258 178.468 176.117 0.155 0.000 1.088 22 I CA 0.849 62.201 61.300 0.087 0.000 1.357 22 I CB -0.237 37.839 38.000 0.126 0.000 1.051 22 I HN 0.374 nan 8.210 nan 0.000 0.409 23 M N 0.053 119.748 119.600 0.160 0.000 2.086 23 M HA -0.238 4.243 4.480 0.000 0.000 0.261 23 M C 2.323 178.578 176.300 -0.075 0.000 1.067 23 M CA 1.701 57.117 55.300 0.193 0.000 1.116 23 M CB -1.432 31.319 32.600 0.251 0.000 1.348 23 M HN 0.377 nan 8.290 nan 0.000 0.407 24 Q N 0.745 120.264 119.800 -0.469 0.000 2.061 24 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 24 Q C 2.047 177.764 176.000 -0.471 0.000 0.984 24 Q CA 1.660 56.765 55.803 -1.164 0.000 0.846 24 Q CB -0.281 27.942 28.738 -0.859 0.000 0.902 24 Q HN 0.517 nan 8.270 nan 0.000 0.421 25 L N -0.533 120.570 121.223 -0.198 0.000 2.056 25 L HA -0.163 4.177 4.340 0.000 0.000 0.207 25 L C 2.711 179.596 176.870 0.025 0.000 1.078 25 L CA 1.504 56.293 54.840 -0.086 0.000 0.749 25 L CB -0.743 41.283 42.059 -0.056 0.000 0.901 25 L HN 0.445 nan 8.230 nan 0.000 0.433 26 H N -1.365 117.719 119.070 0.024 0.000 2.352 26 H HA -0.255 4.301 4.556 0.000 0.000 0.299 26 H C 2.399 177.901 175.328 0.290 0.000 1.097 26 H CA 1.828 57.980 56.048 0.174 0.000 1.311 26 H CB 0.304 30.347 29.762 0.468 0.000 1.377 26 H HN 0.334 nan 8.280 nan 0.000 0.504 27 H N 0.004 119.181 119.070 0.178 0.000 2.266 27 H HA -0.082 4.474 4.556 -0.000 0.000 0.308 27 H C 2.594 177.973 175.328 0.085 0.000 1.057 27 H CA 2.299 58.403 56.048 0.092 0.000 1.330 27 H CB -0.471 29.201 29.762 -0.149 0.000 1.400 27 H HN 0.287 nan 8.280 nan 0.000 0.503 28 S N -0.321 115.310 115.700 -0.114 0.000 2.447 28 S HA -0.060 4.410 4.470 0.000 0.000 0.233 28 S C 1.600 176.109 174.600 -0.152 0.000 1.006 28 S CA 0.860 58.959 58.200 -0.170 0.000 0.957 28 S CB 0.057 63.236 63.200 -0.035 0.000 0.773 28 S HN 0.282 nan 8.310 nan 0.000 0.507 29 K N 1.254 121.578 120.400 -0.126 0.000 2.313 29 K HA 0.245 4.565 4.320 0.000 0.000 0.215 29 K C 2.033 178.506 176.600 -0.211 0.000 1.109 29 K CA 0.454 56.654 56.287 -0.145 0.000 0.895 29 K CB -1.282 31.143 32.500 -0.124 0.000 1.234 29 K HN 0.390 nan 8.250 nan 0.000 0.463 30 N N 0.925 119.492 118.700 -0.222 0.000 1.997 30 N HA -0.236 4.504 4.740 0.000 0.000 0.198 30 N C 1.904 177.123 175.510 -0.484 0.000 1.063 30 N CA 1.565 54.365 53.050 -0.417 0.000 0.860 30 N CB -0.158 38.134 38.487 -0.325 0.000 1.063 30 N HN 0.163 nan 8.380 nan 0.000 0.424 31 H N 0.903 119.785 119.070 -0.313 0.000 2.319 31 H HA -0.077 4.479 4.556 0.001 0.000 0.297 31 H C 1.945 177.197 175.328 -0.127 0.000 1.097 31 H CA 2.059 58.028 56.048 -0.132 0.000 1.285 31 H CB -0.833 29.033 29.762 0.175 0.000 1.368 31 H HN 0.425 nan 8.280 nan 0.000 0.495 32 A N 0.838 123.578 122.820 -0.133 0.000 1.917 32 A HA -0.153 4.167 4.320 0.000 0.000 0.219 32 A C 2.776 180.263 177.584 -0.162 0.000 1.182 32 A CA 2.438 54.354 52.037 -0.202 0.000 0.633 32 A CB -1.291 17.584 19.000 -0.209 0.000 0.819 32 A HN 0.607 nan 8.150 nan 0.000 0.448 33 A N -1.254 121.426 122.820 -0.233 0.000 1.877 33 A HA -0.061 4.259 4.320 0.000 0.000 0.216 33 A C 2.076 179.556 177.584 -0.173 0.000 1.186 33 A CA 1.653 53.544 52.037 -0.243 0.000 0.620 33 A CB -0.835 17.947 19.000 -0.363 0.000 0.822 33 A HN 0.565 nan 8.150 nan 0.000 0.443 34 Y N 0.353 120.609 120.300 -0.074 0.000 2.128 34 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 34 Y C 2.836 178.695 175.900 -0.069 0.000 1.154 34 Y CA 1.372 59.423 58.100 -0.083 0.000 1.149 34 Y CB -1.282 37.121 38.460 -0.095 0.000 0.976 34 Y HN 0.252 nan 8.280 nan 0.000 0.505 35 V N -0.580 119.371 119.914 0.062 0.000 2.407 35 V HA -0.279 3.841 4.120 0.000 0.000 0.248 35 V C 2.061 178.109 176.094 -0.076 0.000 1.055 35 V CA 2.293 64.516 62.300 -0.128 0.000 1.049 35 V CB -1.123 30.543 31.823 -0.262 0.000 0.662 35 V HN 0.397 nan 8.190 nan 0.000 0.455 36 N N 2.003 120.671 118.700 -0.052 0.000 2.084 36 N HA -0.197 4.543 4.740 0.000 0.000 0.190 36 N C 1.626 177.139 175.510 0.005 0.000 1.030 36 N CA 2.308 55.340 53.050 -0.030 0.000 0.849 36 N CB -0.506 37.958 38.487 -0.039 0.000 1.012 36 N HN 0.585 nan 8.380 nan 0.000 0.423 37 N N 0.168 118.884 118.700 0.028 0.000 2.309 37 N HA -0.107 4.633 4.740 0.000 0.000 0.182 37 N C 1.581 177.130 175.510 0.064 0.000 1.018 37 N CA 0.480 53.570 53.050 0.066 0.000 0.876 37 N CB -0.448 38.110 38.487 0.119 0.000 0.972 37 N HN 0.318 nan 8.380 nan 0.000 0.434 38 L N 1.693 122.936 121.223 0.032 0.000 2.017 38 L HA -0.028 4.312 4.340 0.000 0.000 0.208 38 L C 1.574 178.462 176.870 0.030 0.000 1.073 38 L CA 1.684 56.520 54.840 -0.008 0.000 0.745 38 L CB -0.762 41.219 42.059 -0.130 0.000 0.894 38 L HN 0.047 nan 8.230 nan 0.000 0.432 39 N N -0.511 118.220 118.700 0.052 0.000 2.166 39 N HA -0.140 4.600 4.740 0.000 0.000 0.186 39 N C 1.867 177.422 175.510 0.075 0.000 1.019 39 N CA 1.672 54.779 53.050 0.096 0.000 0.856 39 N CB -0.320 38.209 38.487 0.070 0.000 0.993 39 N HN 0.308 nan 8.380 nan 0.000 0.426 40 V N 1.162 121.112 119.914 0.059 0.000 2.307 40 V HA -0.181 3.939 4.120 0.000 0.000 0.245 40 V C 2.243 178.384 176.094 0.078 0.000 1.045 40 V CA 1.773 64.109 62.300 0.060 0.000 1.024 40 V CB -0.957 30.898 31.823 0.053 0.000 0.651 40 V HN 0.321 nan 8.190 nan 0.000 0.449 41 T N -0.592 114.015 114.554 0.088 0.000 2.746 41 T HA -0.183 4.167 4.350 0.000 0.000 0.267 41 T C 1.823 176.608 174.700 0.141 0.000 1.039 41 T CA 1.470 63.638 62.100 0.113 0.000 1.142 41 T CB -0.235 68.703 68.868 0.116 0.000 0.866 41 T HN 0.544 nan 8.240 nan 0.000 0.444 42 E N 0.759 121.031 120.200 0.120 0.000 2.085 42 E HA -0.191 4.160 4.350 0.000 0.000 0.194 42 E C 2.316 179.008 176.600 0.153 0.000 0.994 42 E CA 1.090 57.571 56.400 0.135 0.000 0.801 42 E CB -0.119 29.662 29.700 0.135 0.000 0.743 42 E HN 0.604 nan 8.360 nan 0.000 0.453 43 E N 1.163 121.432 120.200 0.115 0.000 2.077 43 E HA -0.196 4.154 4.350 0.000 0.000 0.193 43 E C 1.859 178.517 176.600 0.097 0.000 0.989 43 E CA 1.078 57.534 56.400 0.094 0.000 0.800 43 E CB 0.152 29.891 29.700 0.065 0.000 0.746 43 E HN 0.085 nan 8.360 nan 0.000 0.452 44 K N -0.447 120.010 120.400 0.096 0.000 2.097 44 K HA -0.194 4.126 4.320 0.000 0.000 0.206 44 K C 2.095 178.736 176.600 0.069 0.000 1.049 44 K CA 1.282 57.611 56.287 0.069 0.000 0.933 44 K CB -0.293 32.245 32.500 0.063 0.000 0.717 44 K HN 0.236 nan 8.250 nan 0.000 0.442 45 Y N 1.946 122.266 120.300 0.033 0.000 2.242 45 Y HA -0.227 4.323 4.550 -0.000 0.000 0.291 45 Y C 2.546 178.462 175.900 0.027 0.000 1.137 45 Y CA 1.464 59.582 58.100 0.031 0.000 1.181 45 Y CB -0.043 38.438 38.460 0.036 0.000 0.989 45 Y HN 0.028 nan 8.280 nan 0.000 0.527 46 Q N 0.745 120.681 119.800 0.228 0.000 2.119 46 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 46 Q C 1.839 177.878 176.000 0.066 0.000 0.972 46 Q CA 2.105 58.000 55.803 0.152 0.000 0.847 46 Q CB -0.149 28.657 28.738 0.114 0.000 0.903 46 Q HN 0.615 nan 8.270 nan 0.000 0.433 47 E N -0.598 119.623 120.200 0.035 0.000 2.072 47 E HA -0.120 4.230 4.350 0.000 0.000 0.191 47 E C 1.897 178.477 176.600 -0.033 0.000 0.985 47 E CA 0.881 57.283 56.400 0.004 0.000 0.801 47 E CB -0.219 29.482 29.700 0.003 0.000 0.750 47 E HN 0.448 nan 8.360 nan 0.000 0.452 48 A N 1.401 124.169 122.820 -0.086 0.000 1.902 48 A HA -0.159 4.161 4.320 0.000 0.000 0.217 48 A C 2.183 179.683 177.584 -0.140 0.000 1.181 48 A CA 0.936 52.885 52.037 -0.147 0.000 0.623 48 A CB -0.544 18.294 19.000 -0.271 0.000 0.818 48 A HN 0.189 nan 8.150 nan 0.000 0.443 49 L N -0.087 121.056 121.223 -0.134 0.000 2.012 49 L HA -0.122 4.218 4.340 0.000 0.000 0.210 49 L C 2.696 179.564 176.870 -0.002 0.000 1.073 49 L CA 2.333 57.151 54.840 -0.037 0.000 0.748 49 L CB -0.766 41.358 42.059 0.107 0.000 0.891 49 L HN 0.346 nan 8.230 nan 0.000 0.431 50 A N -1.360 121.464 122.820 0.007 0.000 2.067 50 A HA -0.178 4.142 4.320 0.000 0.000 0.219 50 A C 2.204 179.787 177.584 -0.003 0.000 1.158 50 A CA 1.612 53.655 52.037 0.010 0.000 0.661 50 A CB -0.446 18.563 19.000 0.015 0.000 0.801 50 A HN 0.522 nan 8.150 nan 0.000 0.452 51 K N -1.655 118.735 120.400 -0.017 0.000 2.393 51 K HA 0.238 4.559 4.320 0.000 0.000 0.193 51 K C 0.994 177.581 176.600 -0.022 0.000 1.026 51 K CA 0.443 56.718 56.287 -0.019 0.000 1.064 51 K CB 0.122 32.607 32.500 -0.025 0.000 0.833 51 K HN 0.584 nan 8.250 nan 0.000 0.521 52 G N 2.473 111.258 108.800 -0.026 0.000 2.153 52 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 52 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 52 G C -0.342 174.536 174.900 -0.036 0.000 0.994 52 G CA 0.249 45.335 45.100 -0.023 0.000 0.698 52 G HN 0.367 nan 8.290 nan 0.000 0.521 53 D N 0.708 121.074 120.400 -0.057 0.000 2.470 53 D HA 0.370 5.010 4.640 0.000 0.000 0.226 53 D C 1.727 177.975 176.300 -0.087 0.000 1.196 53 D CA 0.068 54.029 54.000 -0.065 0.000 0.979 53 D CB 0.679 41.435 40.800 -0.074 0.000 1.059 53 D HN 0.080 nan 8.370 nan 0.000 0.515 54 V N 3.061 122.942 119.914 -0.056 0.000 2.427 54 V HA -0.201 3.919 4.120 0.000 0.000 0.248 54 V C 2.487 178.552 176.094 -0.048 0.000 1.051 54 V CA 1.548 63.819 62.300 -0.048 0.000 1.048 54 V CB -0.520 31.292 31.823 -0.018 0.000 0.666 54 V HN 0.498 nan 8.190 nan 0.000 0.456 55 T N 0.581 115.111 114.554 -0.039 0.000 2.708 55 T HA -0.178 4.172 4.350 0.000 0.000 0.266 55 T C 2.099 176.774 174.700 -0.043 0.000 1.037 55 T CA 1.735 63.817 62.100 -0.029 0.000 1.146 55 T CB -0.406 68.449 68.868 -0.022 0.000 0.865 55 T HN 0.578 nan 8.240 nan 0.000 0.435 56 A N 1.339 124.118 122.820 -0.069 0.000 1.902 56 A HA -0.181 4.139 4.320 0.000 0.000 0.217 56 A C 2.280 179.782 177.584 -0.137 0.000 1.181 56 A CA 1.633 53.616 52.037 -0.089 0.000 0.623 56 A CB -0.689 18.248 19.000 -0.106 0.000 0.818 56 A HN 0.562 nan 8.150 nan 0.000 0.443 57 Q N -0.570 119.093 119.800 -0.228 0.000 2.096 57 Q HA -0.139 4.202 4.340 0.000 0.000 0.204 57 Q C 2.050 178.036 176.000 -0.024 0.000 0.982 57 Q CA 1.665 57.259 55.803 -0.349 0.000 0.850 57 Q CB -0.340 28.181 28.738 -0.361 0.000 0.901 57 Q HN 0.744 nan 8.270 nan 0.000 0.422 58 I N 0.367 120.936 120.570 -0.001 0.000 2.315 58 I HA -0.219 3.951 4.170 0.000 0.000 0.248 58 I C 2.297 178.442 176.117 0.046 0.000 1.117 58 I CA 0.779 62.106 61.300 0.045 0.000 1.404 58 I CB -0.308 37.708 38.000 0.026 0.000 1.071 58 I HN 0.150 nan 8.210 nan 0.000 0.419 59 A N 0.538 123.370 122.820 0.021 0.000 2.067 59 A HA -0.062 4.258 4.320 0.000 0.000 0.219 59 A C 2.168 179.781 177.584 0.049 0.000 1.158 59 A CA 1.105 53.158 52.037 0.026 0.000 0.661 59 A CB -0.543 18.461 19.000 0.008 0.000 0.801 59 A HN 0.418 nan 8.150 nan 0.000 0.452 60 L N -0.827 120.437 121.223 0.068 0.000 2.509 60 L HA -0.074 4.266 4.340 0.000 0.000 0.222 60 L C 2.489 179.455 176.870 0.161 0.000 1.123 60 L CA 0.236 55.148 54.840 0.119 0.000 0.856 60 L CB -0.319 41.831 42.059 0.152 0.000 0.985 60 L HN 0.462 nan 8.230 nan 0.000 0.456 61 Q N 0.441 120.331 119.800 0.151 0.000 2.061 61 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 61 Q C -0.396 175.671 176.000 0.111 0.000 0.984 61 Q CA 1.627 57.511 55.803 0.135 0.000 0.846 61 Q CB -1.154 27.651 28.738 0.111 0.000 0.902 61 Q HN 0.436 nan 8.270 nan 0.000 0.421 62 P HA -0.167 nan 4.420 nan 0.000 0.215 62 P C 0.924 178.313 177.300 0.148 0.000 1.153 62 P CA 1.905 65.061 63.100 0.094 0.000 0.853 62 P CB -0.105 31.623 31.700 0.048 0.000 0.788 63 A N -0.346 122.562 122.820 0.146 0.000 1.930 63 A HA -0.144 4.176 4.320 0.000 0.000 0.217 63 A C 2.148 179.851 177.584 0.198 0.000 1.175 63 A CA 1.137 53.293 52.037 0.198 0.000 0.627 63 A CB -1.609 17.484 19.000 0.155 0.000 0.815 63 A HN 0.127 nan 8.150 nan 0.000 0.443 64 L N -0.155 121.155 121.223 0.146 0.000 2.027 64 L HA -0.132 4.208 4.340 0.000 0.000 0.206 64 L C 2.317 179.228 176.870 0.069 0.000 1.074 64 L CA 2.644 57.538 54.840 0.091 0.000 0.745 64 L CB -0.788 41.308 42.059 0.061 0.000 0.898 64 L HN 0.557 nan 8.230 nan 0.000 0.433 65 K N -1.031 119.425 120.400 0.094 0.000 2.057 65 K HA -0.247 4.074 4.320 0.000 0.000 0.206 65 K C 2.177 178.851 176.600 0.123 0.000 1.050 65 K CA 1.470 57.804 56.287 0.078 0.000 0.935 65 K CB -0.334 32.219 32.500 0.089 0.000 0.715 65 K HN 0.187 nan 8.250 nan 0.000 0.439 66 F N 2.106 122.073 119.950 0.029 0.000 2.051 66 F HA -0.137 4.390 4.527 0.000 0.000 0.296 66 F C 1.441 177.214 175.800 -0.046 0.000 1.122 66 F CA 2.102 60.125 58.000 0.038 0.000 1.201 66 F CB -0.479 38.593 39.000 0.119 0.000 0.978 66 F HN 0.142 nan 8.300 nan 0.000 0.472 67 N N -0.383 118.327 118.700 0.017 0.000 2.250 67 N HA 0.012 4.752 4.740 0.000 0.000 0.181 67 N C 2.067 177.516 175.510 -0.103 0.000 1.017 67 N CA 0.971 53.980 53.050 -0.069 0.000 0.866 67 N CB -0.732 37.837 38.487 0.135 0.000 0.985 67 N HN 0.393 nan 8.380 nan 0.000 0.429 68 G N 0.271 109.031 108.800 -0.067 0.000 2.421 68 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 68 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 68 G C 1.573 176.397 174.900 -0.128 0.000 1.171 68 G CA 0.898 45.944 45.100 -0.090 0.000 0.775 68 G HN 0.384 nan 8.290 nan 0.000 0.543 69 G N 0.830 109.533 108.800 -0.163 0.000 2.418 69 G HA2 0.047 4.007 3.960 0.000 0.000 0.217 69 G HA3 0.047 4.007 3.960 0.000 0.000 0.217 69 G C 1.798 176.492 174.900 -0.344 0.000 1.158 69 G CA 1.371 46.336 45.100 -0.225 0.000 0.771 69 G HN 0.594 nan 8.290 nan 0.000 0.545 70 G N -0.448 108.038 108.800 -0.523 0.000 2.442 70 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 70 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 70 G C 1.558 176.315 174.900 -0.237 0.000 1.141 70 G CA 1.278 45.906 45.100 -0.787 0.000 0.763 70 G HN 0.612 nan 8.290 nan 0.000 0.554 71 H N 0.258 119.219 119.070 -0.183 0.000 2.326 71 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 71 H C 2.649 177.937 175.328 -0.066 0.000 1.081 71 H CA 1.116 57.184 56.048 0.033 0.000 1.334 71 H CB 0.011 29.799 29.762 0.044 0.000 1.385 71 H HN 0.348 nan 8.280 nan 0.000 0.504 72 I N 1.204 121.618 120.570 -0.260 0.000 2.127 72 I HA -0.330 3.840 4.170 0.000 0.000 0.241 72 I C 2.233 178.128 176.117 -0.371 0.000 1.075 72 I CA 1.241 62.335 61.300 -0.342 0.000 1.334 72 I CB -0.372 37.453 38.000 -0.292 0.000 1.040 72 I HN 0.360 nan 8.210 nan 0.000 0.405 73 N N 0.402 118.813 118.700 -0.481 0.000 2.043 73 N HA -0.210 4.530 4.740 0.000 0.000 0.193 73 N C 1.848 176.911 175.510 -0.745 0.000 1.037 73 N CA 1.761 54.358 53.050 -0.755 0.000 0.851 73 N CB -0.837 36.785 38.487 -1.441 0.000 1.027 73 N HN 0.482 nan 8.380 nan 0.000 0.422 74 H N 0.211 118.903 119.070 -0.630 0.000 2.423 74 H HA 0.140 4.696 4.556 0.000 0.000 0.297 74 H C 2.179 176.950 175.328 -0.929 0.000 1.075 74 H CA 1.277 56.811 56.048 -0.858 0.000 1.342 74 H CB -0.107 28.976 29.762 -1.133 0.000 1.395 74 H HN 0.119 nan 8.280 nan 0.000 0.530 75 S N 0.051 115.531 115.700 -0.366 0.000 2.370 75 S HA -0.131 4.339 4.470 0.000 0.000 0.226 75 S C 2.170 176.741 174.600 -0.048 0.000 1.033 75 S CA 1.257 59.435 58.200 -0.037 0.000 1.011 75 S CB -0.195 62.981 63.200 -0.040 0.000 0.852 75 S HN 0.302 nan 8.310 nan 0.000 0.457 76 I N 0.256 120.773 120.570 -0.089 0.000 2.252 76 I HA -0.150 4.020 4.170 0.000 0.000 0.245 76 I C 2.119 178.296 176.117 0.100 0.000 1.102 76 I CA 1.009 62.334 61.300 0.041 0.000 1.385 76 I CB -0.338 37.730 38.000 0.112 0.000 1.064 76 I HN 0.194 nan 8.210 nan 0.000 0.414 77 F N 1.118 120.951 119.950 -0.196 0.000 2.091 77 F HA -0.252 4.276 4.527 0.002 0.000 0.299 77 F C 2.111 177.948 175.800 0.061 0.000 1.103 77 F CA 1.421 59.333 58.000 -0.146 0.000 1.228 77 F CB -0.726 38.108 39.000 -0.278 0.000 0.984 77 F HN 0.070 nan 8.300 nan 0.000 0.477 78 W N 0.121 121.498 121.300 0.129 0.000 2.338 78 W HA -0.254 4.407 4.660 0.001 0.000 0.304 78 W C 2.661 179.208 176.519 0.046 0.000 1.212 78 W CA 1.227 58.596 57.345 0.040 0.000 1.264 78 W CB -1.140 28.360 29.460 0.066 0.000 1.142 78 W HN 0.097 nan 8.180 nan 0.000 0.512 79 T N -2.671 112.043 114.554 0.266 0.000 3.035 79 T HA -0.088 4.262 4.350 0.000 0.000 0.268 79 T C 1.084 175.849 174.700 0.108 0.000 1.109 79 T CA 1.281 63.487 62.100 0.176 0.000 1.119 79 T CB -0.718 68.231 68.868 0.135 0.000 0.900 79 T HN 0.257 nan 8.240 nan 0.000 0.503 80 N N 0.337 119.070 118.700 0.055 0.000 2.494 80 N HA 0.233 4.973 4.740 0.000 0.000 0.182 80 N C -0.095 175.332 175.510 -0.139 0.000 1.076 80 N CA 0.077 53.102 53.050 -0.041 0.000 0.908 80 N CB -0.020 38.453 38.487 -0.023 0.000 0.967 80 N HN 0.420 nan 8.380 nan 0.000 0.449 81 L N -0.664 120.511 121.223 -0.081 0.000 2.322 81 L HA 0.580 4.920 4.340 0.000 0.000 0.269 81 L C -0.175 176.633 176.870 -0.103 0.000 1.012 81 L CA -0.743 54.009 54.840 -0.146 0.000 0.815 81 L CB 1.980 43.925 42.059 -0.190 0.000 1.295 81 L HN -0.203 nan 8.230 nan 0.000 0.438 82 S N 0.086 115.628 115.700 -0.263 0.000 2.578 82 S HA 0.363 4.833 4.470 0.000 0.000 0.285 82 S C -2.490 171.957 174.600 -0.255 0.000 1.126 82 S CA -0.770 57.270 58.200 -0.267 0.000 0.878 82 S CB 1.881 65.046 63.200 -0.058 0.000 1.091 82 S HN 0.419 nan 8.310 nan 0.000 0.450 83 P HA 0.049 nan 4.420 nan 0.000 0.230 83 P C 0.224 177.501 177.300 -0.039 0.000 1.158 83 P CA 0.808 63.831 63.100 -0.128 0.000 0.769 83 P CB -0.087 31.554 31.700 -0.099 0.000 0.807 84 N N -0.510 118.172 118.700 -0.029 0.000 2.204 84 N HA 0.119 4.859 4.740 0.000 0.000 0.219 84 N C 1.167 176.690 175.510 0.021 0.000 1.151 84 N CA 0.131 53.187 53.050 0.010 0.000 0.867 84 N CB 0.501 39.002 38.487 0.022 0.000 1.043 84 N HN 0.124 nan 8.380 nan 0.000 0.516 85 G N -0.611 108.185 108.800 -0.007 0.000 2.531 85 G HA2 0.568 4.528 3.960 0.000 0.000 0.253 85 G HA3 0.568 4.528 3.960 0.000 0.000 0.253 85 G C 0.491 175.429 174.900 0.064 0.000 1.439 85 G CA 0.200 45.304 45.100 0.007 0.000 1.056 85 G HN 0.340 nan 8.290 nan 0.000 0.555 86 G N -2.515 106.353 108.800 0.113 0.000 2.627 86 G HA2 0.490 4.450 3.960 0.000 0.000 0.214 86 G HA3 0.490 4.450 3.960 0.000 0.000 0.214 86 G C 0.839 175.961 174.900 0.371 0.000 1.331 86 G CA 0.471 45.712 45.100 0.236 0.000 0.891 86 G HN 2.791 nan 8.290 nan 0.000 0.539 87 G N -0.906 108.063 108.800 0.283 0.000 2.752 87 G HA2 0.255 4.215 3.960 0.000 0.000 0.234 87 G HA3 0.255 4.215 3.960 0.000 0.000 0.234 87 G C 0.084 175.032 174.900 0.079 0.000 1.367 87 G CA 1.267 46.469 45.100 0.169 0.000 0.879 87 G HN 2.041 nan 8.290 nan 0.000 0.563 88 E N 1.028 121.109 120.200 -0.198 0.000 2.266 88 E HA 0.540 4.890 4.350 0.000 0.000 0.277 88 E C -1.778 174.310 176.600 -0.854 0.000 1.018 88 E CA -1.724 54.223 56.400 -0.756 0.000 0.840 88 E CB 1.233 30.610 29.700 -0.539 0.000 1.082 88 E HN 0.419 nan 8.360 nan 0.000 0.395 89 P HA 0.175 nan 4.420 nan 0.000 0.274 89 P C -0.957 176.020 177.300 -0.539 0.000 1.237 89 P CA -0.342 62.201 63.100 -0.927 0.000 0.793 89 P CB 1.230 32.192 31.700 -1.230 0.000 0.977 90 K N 0.045 120.276 120.400 -0.282 0.000 2.246 90 K HA 0.706 5.026 4.320 0.000 0.000 0.239 90 K C 0.380 176.902 176.600 -0.130 0.000 1.089 90 K CA 0.350 56.524 56.287 -0.189 0.000 0.892 90 K CB 0.486 32.917 32.500 -0.115 0.000 1.334 90 K HN 0.808 nan 8.250 nan 0.000 0.507 91 G N 0.579 109.329 108.800 -0.083 0.000 2.645 91 G HA2 -0.290 3.671 3.960 0.000 0.000 0.246 91 G HA3 -0.290 3.671 3.960 0.000 0.000 0.246 91 G C 0.502 175.375 174.900 -0.045 0.000 1.322 91 G CA 0.561 45.635 45.100 -0.043 0.000 0.898 91 G HN 0.581 nan 8.290 nan 0.000 0.573 92 E N -0.553 119.651 120.200 0.007 0.000 2.118 92 E HA -0.134 4.216 4.350 0.000 0.000 0.195 92 E C 2.642 179.205 176.600 -0.062 0.000 0.992 92 E CA 1.291 57.716 56.400 0.041 0.000 0.804 92 E CB -0.081 29.719 29.700 0.167 0.000 0.741 92 E HN 0.403 nan 8.360 nan 0.000 0.458 93 L N 1.381 122.525 121.223 -0.132 0.000 2.013 93 L HA -0.193 4.147 4.340 0.000 0.000 0.212 93 L C 2.253 178.928 176.870 -0.326 0.000 1.073 93 L CA 1.480 56.100 54.840 -0.368 0.000 0.753 93 L CB -0.659 41.272 42.059 -0.213 0.000 0.890 93 L HN 0.154 nan 8.230 nan 0.000 0.432 94 L N -0.439 120.622 121.223 -0.268 0.000 2.042 94 L HA -0.172 4.168 4.340 0.000 0.000 0.210 94 L C 2.394 179.163 176.870 -0.169 0.000 1.076 94 L CA 1.770 56.444 54.840 -0.277 0.000 0.749 94 L CB -0.944 40.948 42.059 -0.279 0.000 0.893 94 L HN 0.306 nan 8.230 nan 0.000 0.432 95 E N 0.116 120.242 120.200 -0.122 0.000 2.153 95 E HA -0.150 4.200 4.350 0.000 0.000 0.194 95 E C 2.221 178.787 176.600 -0.057 0.000 0.988 95 E CA 1.266 57.627 56.400 -0.066 0.000 0.811 95 E CB -0.543 29.139 29.700 -0.031 0.000 0.746 95 E HN 0.657 nan 8.360 nan 0.000 0.466 96 A N 0.915 123.673 122.820 -0.104 0.000 1.897 96 A HA -0.088 4.232 4.320 0.000 0.000 0.215 96 A C 2.329 179.874 177.584 -0.065 0.000 1.181 96 A CA 0.840 52.827 52.037 -0.083 0.000 0.620 96 A CB -0.535 18.317 19.000 -0.246 0.000 0.821 96 A HN 0.173 nan 8.150 nan 0.000 0.443 97 I N -0.386 120.134 120.570 -0.083 0.000 2.286 97 I HA -0.268 3.902 4.170 0.000 0.000 0.248 97 I C 2.368 178.563 176.117 0.129 0.000 1.115 97 I CA 1.457 62.797 61.300 0.066 0.000 1.392 97 I CB -0.221 37.736 38.000 -0.071 0.000 1.065 97 I HN 0.298 nan 8.210 nan 0.000 0.418 98 K N 0.212 120.636 120.400 0.039 0.000 2.148 98 K HA -0.174 4.146 4.320 0.000 0.000 0.204 98 K C 2.250 178.858 176.600 0.013 0.000 1.050 98 K CA 0.908 57.222 56.287 0.045 0.000 0.942 98 K CB -0.176 32.330 32.500 0.010 0.000 0.724 98 K HN 0.257 nan 8.250 nan 0.000 0.446 99 R N 1.304 121.792 120.500 -0.020 0.000 2.062 99 R HA -0.137 4.203 4.340 0.000 0.000 0.231 99 R C 1.042 177.270 176.300 -0.120 0.000 1.136 99 R CA 1.960 58.031 56.100 -0.049 0.000 0.948 99 R CB 0.030 30.312 30.300 -0.031 0.000 0.845 99 R HN 0.122 nan 8.270 nan 0.000 0.430 100 D N -1.121 119.143 120.400 -0.225 0.000 2.348 100 D HA -0.038 4.603 4.640 0.000 0.000 0.211 100 D C 0.716 176.583 176.300 -0.721 0.000 0.998 100 D CA 0.785 54.473 54.000 -0.521 0.000 0.873 100 D CB 0.271 40.645 40.800 -0.711 0.000 0.925 100 D HN 0.261 nan 8.370 nan 0.000 0.524 101 F N -1.094 118.886 119.950 0.049 0.000 2.831 101 F HA 0.341 4.868 4.527 -0.001 0.000 0.334 101 F C 1.913 177.737 175.800 0.041 0.000 1.071 101 F CA 0.203 58.247 58.000 0.074 0.000 1.172 101 F CB 0.982 40.084 39.000 0.170 0.000 1.054 101 F HN 0.049 nan 8.300 nan 0.000 0.572 102 G N 0.445 109.334 108.800 0.147 0.000 2.611 102 G HA2 -0.156 3.804 3.960 0.000 0.000 0.208 102 G HA3 -0.156 3.804 3.960 0.000 0.000 0.208 102 G C 0.272 175.222 174.900 0.084 0.000 1.201 102 G CA 0.119 45.271 45.100 0.086 0.000 0.739 102 G HN 0.775 nan 8.290 nan 0.000 0.528 103 S N -1.173 114.601 115.700 0.122 0.000 2.643 103 S HA 0.659 5.129 4.470 0.000 0.000 0.270 103 S C 0.368 175.064 174.600 0.161 0.000 1.166 103 S CA 0.358 58.619 58.200 0.103 0.000 0.815 103 S CB 1.289 64.519 63.200 0.050 0.000 1.139 103 S HN 1.199 nan 8.310 nan 0.000 0.472 104 F N 1.214 121.146 119.950 -0.030 0.000 2.186 104 F HA -0.025 4.503 4.527 0.001 0.000 0.299 104 F C 1.692 177.461 175.800 -0.052 0.000 1.090 104 F CA 1.843 59.814 58.000 -0.048 0.000 1.307 104 F CB -0.149 38.743 39.000 -0.181 0.000 1.019 104 F HN 0.634 nan 8.300 nan 0.000 0.489 105 D N 0.679 120.939 120.400 -0.234 0.000 2.144 105 D HA -0.162 4.478 4.640 0.000 0.000 0.199 105 D C 2.080 178.180 176.300 -0.334 0.000 0.984 105 D CA 1.319 55.088 54.000 -0.385 0.000 0.834 105 D CB -0.228 40.451 40.800 -0.202 0.000 0.955 105 D HN 0.347 nan 8.370 nan 0.000 0.465 106 K N -0.273 120.033 120.400 -0.157 0.000 2.097 106 K HA -0.104 4.216 4.320 0.000 0.000 0.205 106 K C 2.031 178.531 176.600 -0.167 0.000 1.050 106 K CA 0.545 56.770 56.287 -0.104 0.000 0.938 106 K CB -0.234 32.279 32.500 0.021 0.000 0.718 106 K HN 0.131 nan 8.250 nan 0.000 0.442 107 F N 2.548 122.325 119.950 -0.288 0.000 2.102 107 F HA -0.181 4.346 4.527 0.001 0.000 0.298 107 F C 1.685 177.184 175.800 -0.502 0.000 1.105 107 F CA 1.518 59.213 58.000 -0.509 0.000 1.239 107 F CB -0.105 38.654 39.000 -0.402 0.000 0.991 107 F HN -0.193 nan 8.300 nan 0.000 0.474 108 K N 0.310 120.026 120.400 -1.140 0.000 2.032 108 K HA -0.216 4.104 4.320 0.000 0.000 0.209 108 K C 2.039 178.251 176.600 -0.648 0.000 1.048 108 K CA 2.129 57.654 56.287 -1.270 0.000 0.927 108 K CB -0.386 31.183 32.500 -1.552 0.000 0.712 108 K HN 0.374 nan 8.250 nan 0.000 0.441 109 E N 0.572 120.479 120.200 -0.488 0.000 2.085 109 E HA -0.165 4.185 4.350 0.000 0.000 0.194 109 E C 1.929 178.387 176.600 -0.237 0.000 0.994 109 E CA 1.087 57.319 56.400 -0.280 0.000 0.801 109 E CB 0.193 29.766 29.700 -0.210 0.000 0.743 109 E HN 0.112 nan 8.360 nan 0.000 0.453 110 K N 0.405 120.625 120.400 -0.300 0.000 2.002 110 K HA -0.143 4.177 4.320 0.000 0.000 0.209 110 K C 2.186 178.650 176.600 -0.226 0.000 1.048 110 K CA 0.702 56.854 56.287 -0.224 0.000 0.930 110 K CB -0.572 31.789 32.500 -0.232 0.000 0.714 110 K HN 0.127 nan 8.250 nan 0.000 0.438 111 L N 1.598 122.592 121.223 -0.381 0.000 2.093 111 L HA -0.100 4.240 4.340 0.000 0.000 0.208 111 L C 2.011 178.809 176.870 -0.119 0.000 1.085 111 L CA 1.843 56.545 54.840 -0.231 0.000 0.755 111 L CB -0.900 40.978 42.059 -0.302 0.000 0.904 111 L HN 0.130 nan 8.230 nan 0.000 0.435 112 T N -0.231 114.274 114.554 -0.082 0.000 2.746 112 T HA -0.151 4.199 4.350 0.000 0.000 0.267 112 T C 1.902 176.552 174.700 -0.083 0.000 1.039 112 T CA 1.351 63.420 62.100 -0.051 0.000 1.142 112 T CB -0.424 68.445 68.868 0.001 0.000 0.866 112 T HN 0.525 nan 8.240 nan 0.000 0.444 113 A N 1.438 124.209 122.820 -0.082 0.000 1.877 113 A HA 0.166 4.486 4.320 0.000 0.000 0.216 113 A C 2.654 180.212 177.584 -0.043 0.000 1.186 113 A CA 1.840 53.841 52.037 -0.060 0.000 0.620 113 A CB -1.162 17.806 19.000 -0.053 0.000 0.822 113 A HN 0.499 nan 8.150 nan 0.000 0.443 114 A N -0.479 122.320 122.820 -0.036 0.000 1.908 114 A HA -0.084 4.236 4.320 0.000 0.000 0.218 114 A C 2.448 180.023 177.584 -0.015 0.000 1.181 114 A CA 2.203 54.238 52.037 -0.003 0.000 0.627 114 A CB -0.821 18.195 19.000 0.026 0.000 0.818 114 A HN 0.472 nan 8.150 nan 0.000 0.445 115 S N -0.522 115.146 115.700 -0.054 0.000 2.357 115 S HA -0.090 4.380 4.470 0.000 0.000 0.221 115 S C 1.802 176.354 174.600 -0.080 0.000 1.031 115 S CA 1.346 59.496 58.200 -0.083 0.000 0.982 115 S CB -0.394 62.712 63.200 -0.157 0.000 0.853 115 S HN 0.325 nan 8.310 nan 0.000 0.458 116 V N 1.692 121.555 119.914 -0.087 0.000 2.809 116 V HA -0.037 4.083 4.120 0.000 0.000 0.256 116 V C 2.403 178.468 176.094 -0.048 0.000 1.080 116 V CA 1.622 63.873 62.300 -0.081 0.000 1.102 116 V CB -1.191 30.580 31.823 -0.086 0.000 0.705 116 V HN 0.592 nan 8.190 nan 0.000 0.475 117 G N -0.339 108.441 108.800 -0.034 0.000 2.650 117 G HA2 -0.023 3.938 3.960 0.000 0.000 0.214 117 G HA3 -0.023 3.938 3.960 0.000 0.000 0.214 117 G C 0.688 175.581 174.900 -0.011 0.000 1.136 117 G CA 0.043 45.132 45.100 -0.018 0.000 0.789 117 G HN 0.371 nan 8.290 nan 0.000 0.536 118 V N 1.551 121.457 119.914 -0.012 0.000 2.458 118 V HA 0.019 4.139 4.120 0.000 0.000 0.287 118 V C 0.295 176.373 176.094 -0.025 0.000 1.009 118 V CA 0.251 62.545 62.300 -0.009 0.000 1.091 118 V CB 0.679 32.498 31.823 -0.008 0.000 0.960 118 V HN 0.399 nan 8.190 nan 0.000 0.476 119 Q N 4.049 123.834 119.800 -0.025 0.000 2.295 119 Q HA 0.513 4.854 4.340 0.000 0.000 0.259 119 Q C 0.915 176.874 176.000 -0.070 0.000 0.976 119 Q CA 0.683 56.464 55.803 -0.037 0.000 0.923 119 Q CB 1.225 29.947 28.738 -0.026 0.000 1.185 119 Q HN 1.093 nan 8.270 nan 0.000 0.410 120 G N 2.206 110.949 108.800 -0.095 0.000 2.512 120 G HA2 -0.233 3.727 3.960 0.000 0.000 0.240 120 G HA3 -0.233 3.727 3.960 0.000 0.000 0.240 120 G C -0.562 174.179 174.900 -0.264 0.000 1.246 120 G CA -0.533 44.468 45.100 -0.167 0.000 0.919 120 G HN 0.554 nan 8.290 nan 0.000 0.577 121 S N 0.477 115.904 115.700 -0.455 0.000 2.562 121 S HA 0.786 5.256 4.470 0.000 0.000 0.275 121 S C 0.719 175.030 174.600 -0.482 0.000 1.281 121 S CA 0.770 58.467 58.200 -0.839 0.000 1.045 121 S CB 1.205 63.290 63.200 -1.858 0.000 0.962 121 S HN 2.181 nan 8.310 nan 0.000 0.503 122 G N 0.647 109.260 108.800 -0.310 0.000 2.341 122 G HA2 0.490 4.450 3.960 0.000 0.000 0.299 122 G HA3 0.490 4.450 3.960 0.000 0.000 0.299 122 G C -2.613 172.377 174.900 0.150 0.000 1.274 122 G CA -0.862 44.326 45.100 0.148 0.000 0.853 122 G HN 0.552 nan 8.290 nan 0.000 0.493 123 W N -0.647 120.715 121.300 0.103 0.000 3.032 123 W HA 0.655 5.314 4.660 -0.001 0.000 0.335 123 W C 0.276 176.727 176.519 -0.112 0.000 1.154 123 W CA -0.224 57.076 57.345 -0.074 0.000 1.204 123 W CB 2.480 31.901 29.460 -0.065 0.000 1.416 123 W HN 0.883 nan 8.180 nan 0.000 0.521 124 G N 0.925 109.676 108.800 -0.082 0.000 2.388 124 G HA2 0.658 4.618 3.960 0.000 0.000 0.330 124 G HA3 0.658 4.618 3.960 0.000 0.000 0.330 124 G C -2.133 172.644 174.900 -0.205 0.000 1.142 124 G CA -0.479 44.588 45.100 -0.054 0.000 0.908 124 G HN 0.451 nan 8.290 nan 0.000 0.473 125 W N 0.857 122.247 121.300 0.151 0.000 3.138 125 W HA 0.495 5.154 4.660 -0.002 0.000 0.331 125 W C -0.877 175.769 176.519 0.212 0.000 1.166 125 W CA -0.886 56.561 57.345 0.170 0.000 1.212 125 W CB 2.412 31.950 29.460 0.130 0.000 1.399 125 W HN 0.464 nan 8.180 nan 0.000 0.514 126 L N 3.313 124.873 121.223 0.561 0.000 2.280 126 L HA 0.943 5.283 4.340 0.000 0.000 0.287 126 L C -0.137 177.035 176.870 0.504 0.000 1.023 126 L CA -0.007 55.159 54.840 0.544 0.000 0.819 126 L CB 0.484 42.910 42.059 0.611 0.000 1.212 126 L HN 0.450 nan 8.230 nan 0.000 0.420 127 G N 3.232 112.286 108.800 0.424 0.000 2.730 127 G HA2 0.523 4.483 3.960 0.000 0.000 0.289 127 G HA3 0.523 4.483 3.960 0.000 0.000 0.289 127 G C -1.889 173.222 174.900 0.350 0.000 1.341 127 G CA -0.579 44.717 45.100 0.326 0.000 0.932 127 G HN 0.454 nan 8.290 nan 0.000 0.481 128 F N 1.253 121.285 119.950 0.136 0.000 2.444 128 F HA 0.505 5.032 4.527 0.001 0.000 0.342 128 F C -0.094 175.717 175.800 0.019 0.000 1.121 128 F CA -1.442 56.626 58.000 0.114 0.000 0.997 128 F CB 1.901 40.982 39.000 0.134 0.000 1.130 128 F HN 0.330 nan 8.300 nan 0.000 0.454 129 N N 6.020 124.248 118.700 -0.787 0.000 2.437 129 N HA 0.125 4.865 4.740 0.000 0.000 0.243 129 N C 0.588 175.578 175.510 -0.867 0.000 1.041 129 N CA 0.110 52.767 53.050 -0.655 0.000 0.940 129 N CB 0.967 39.054 38.487 -0.667 0.000 1.133 129 N HN 0.777 nan 8.380 nan 0.000 0.506 130 K N 2.137 122.311 120.400 -0.377 0.000 2.155 130 K HA -0.153 4.167 4.320 0.000 0.000 0.203 130 K C 1.093 177.602 176.600 -0.153 0.000 1.052 130 K CA 0.954 57.160 56.287 -0.136 0.000 0.948 130 K CB 0.281 32.805 32.500 0.040 0.000 0.728 130 K HN 0.524 nan 8.250 nan 0.000 0.448 131 E N 1.251 121.344 120.200 -0.179 0.000 2.031 131 E HA -0.150 4.200 4.350 0.000 0.000 0.193 131 E C 1.462 177.973 176.600 -0.148 0.000 0.994 131 E CA 1.495 57.817 56.400 -0.129 0.000 0.800 131 E CB 0.184 29.818 29.700 -0.111 0.000 0.752 131 E HN 0.125 nan 8.360 nan 0.000 0.447 132 R N -1.310 119.029 120.500 -0.267 0.000 2.334 132 R HA 0.240 4.580 4.340 0.000 0.000 0.216 132 R C 0.823 176.988 176.300 -0.224 0.000 0.905 132 R CA 0.483 56.452 56.100 -0.219 0.000 1.064 132 R CB 0.600 30.790 30.300 -0.183 0.000 1.046 132 R HN 0.298 nan 8.270 nan 0.000 0.508 133 G N 2.539 111.127 108.800 -0.353 0.000 2.198 133 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 133 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 133 G C -0.060 174.776 174.900 -0.105 0.000 1.025 133 G CA 0.897 45.896 45.100 -0.168 0.000 0.769 133 G HN 0.661 nan 8.290 nan 0.000 0.507 134 H N -2.684 116.147 119.070 -0.398 0.000 2.943 134 H HA 0.705 5.261 4.556 -0.000 0.000 0.323 134 H C -0.145 175.063 175.328 -0.199 0.000 1.296 134 H CA -1.303 54.665 56.048 -0.133 0.000 1.155 134 H CB 0.971 30.672 29.762 -0.103 0.000 1.882 134 H HN 0.117 nan 8.280 nan 0.000 0.553 135 L N 0.510 121.896 121.223 0.271 0.000 2.439 135 L HA 0.318 4.658 4.340 0.000 0.000 0.261 135 L C 0.121 177.183 176.870 0.319 0.000 1.153 135 L CA -0.086 54.943 54.840 0.316 0.000 0.808 135 L CB 0.924 43.195 42.059 0.354 0.000 1.126 135 L HN 0.590 nan 8.230 nan 0.000 0.460 136 Q N 1.510 121.551 119.800 0.401 0.000 2.352 136 Q HA 0.489 4.829 4.340 0.000 0.000 0.270 136 Q C -1.629 174.642 176.000 0.451 0.000 1.006 136 Q CA -0.547 55.495 55.803 0.398 0.000 0.880 136 Q CB 2.510 31.375 28.738 0.211 0.000 1.392 136 Q HN 0.513 nan 8.270 nan 0.000 0.401 137 I N 2.160 123.002 120.570 0.454 0.000 2.428 137 I HA 0.813 4.983 4.170 0.000 0.000 0.296 137 I C -0.260 176.015 176.117 0.263 0.000 0.985 137 I CA -0.392 61.119 61.300 0.351 0.000 1.260 137 I CB 1.749 39.907 38.000 0.262 0.000 1.389 137 I HN 0.721 nan 8.210 nan 0.000 0.484 138 A N 4.324 127.305 122.820 0.268 0.000 2.609 138 A HA 0.927 5.247 4.320 0.000 0.000 0.291 138 A C -1.512 176.234 177.584 0.270 0.000 1.096 138 A CA -0.579 51.595 52.037 0.229 0.000 0.684 138 A CB 1.669 20.787 19.000 0.197 0.000 1.282 138 A HN 0.767 nan 8.150 nan 0.000 0.412 139 A N -0.295 122.658 122.820 0.222 0.000 2.374 139 A HA 0.723 5.044 4.320 0.000 0.000 0.317 139 A C -0.698 177.037 177.584 0.251 0.000 1.094 139 A CA -0.439 51.740 52.037 0.238 0.000 0.765 139 A CB 0.985 20.071 19.000 0.144 0.000 1.268 139 A HN 1.409 nan 8.150 nan 0.000 0.438 140 C N 2.735 122.231 119.300 0.326 0.000 2.547 140 C HA 0.768 5.228 4.460 0.000 0.000 0.313 140 C C -2.521 172.640 174.990 0.286 0.000 1.191 140 C CA -0.941 58.248 59.018 0.286 0.000 1.474 140 C CB 1.912 29.847 27.740 0.325 0.000 2.081 140 C HN 0.750 nan 8.230 nan 0.000 0.476 141 P HA 0.258 nan 4.420 nan 0.000 0.282 141 P C -0.079 177.393 177.300 0.288 0.000 1.249 141 P CA 0.505 63.715 63.100 0.184 0.000 0.806 141 P CB 0.769 32.535 31.700 0.110 0.000 0.984 142 N N 0.743 119.609 118.700 0.277 0.000 1.347 142 N HA -0.262 4.478 4.740 0.000 0.000 0.141 142 N C 0.722 176.796 175.510 0.940 0.000 0.677 142 N CA 1.318 54.701 53.050 0.555 0.000 1.016 142 N CB -1.219 37.559 38.487 0.485 0.000 1.268 142 N HN 0.553 nan 8.380 nan 0.000 0.487 143 Q N 0.971 121.181 119.800 0.683 0.000 2.194 143 Q HA 0.200 4.540 4.340 0.000 0.000 0.214 143 Q C -1.144 174.925 176.000 0.114 0.000 0.838 143 Q CA 0.181 56.170 55.803 0.310 0.000 0.972 143 Q CB 0.143 28.799 28.738 -0.137 0.000 1.131 143 Q HN 0.410 nan 8.270 nan 0.000 0.498 144 D N 4.035 124.550 120.400 0.190 0.000 2.502 144 D HA -0.005 4.635 4.640 0.000 0.000 0.249 144 D C -2.128 174.156 176.300 -0.028 0.000 1.188 144 D CA -0.490 53.558 54.000 0.079 0.000 0.890 144 D CB 0.607 41.471 40.800 0.107 0.000 1.140 144 D HN 0.109 nan 8.370 nan 0.000 0.505 145 P HA -0.014 nan 4.420 nan 0.000 0.275 145 P C 0.796 177.902 177.300 -0.323 0.000 1.228 145 P CA -0.637 62.293 63.100 -0.283 0.000 0.786 145 P CB 1.228 32.764 31.700 -0.273 0.000 0.927 146 L N 3.304 124.170 121.223 -0.596 0.000 1.955 146 L HA -0.224 4.116 4.340 0.000 0.000 0.213 146 L C 2.835 179.493 176.870 -0.354 0.000 1.072 146 L CA 2.175 56.660 54.840 -0.591 0.000 0.755 146 L CB -1.359 40.039 42.059 -1.100 0.000 0.888 146 L HN 0.469 nan 8.230 nan 0.000 0.432 147 Q N -1.054 118.531 119.800 -0.358 0.000 2.061 147 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 147 Q C 2.012 177.919 176.000 -0.156 0.000 0.984 147 Q CA 1.879 57.552 55.803 -0.217 0.000 0.846 147 Q CB -0.621 28.001 28.738 -0.194 0.000 0.902 147 Q HN 0.656 nan 8.270 nan 0.000 0.421 148 G N -0.697 108.007 108.800 -0.161 0.000 2.448 148 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 148 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 148 G C 1.336 176.186 174.900 -0.083 0.000 1.127 148 G CA 1.443 46.476 45.100 -0.111 0.000 0.766 148 G HN 0.577 nan 8.290 nan 0.000 0.552 149 T N -3.747 110.753 114.554 -0.090 0.000 2.985 149 T HA 0.143 4.493 4.350 0.000 0.000 0.254 149 T C 1.843 176.516 174.700 -0.045 0.000 1.021 149 T CA 1.354 63.422 62.100 -0.053 0.000 0.957 149 T CB 0.392 69.241 68.868 -0.033 0.000 1.047 149 T HN 0.302 nan 8.240 nan 0.000 0.511 150 T N -3.328 111.186 114.554 -0.068 0.000 2.969 150 T HA 0.514 4.865 4.350 0.000 0.000 0.258 150 T C 1.920 176.586 174.700 -0.056 0.000 0.962 150 T CA 0.839 62.910 62.100 -0.049 0.000 0.903 150 T CB 0.066 68.909 68.868 -0.043 0.000 1.177 150 T HN 0.938 nan 8.240 nan 0.000 0.511 151 G N 1.750 110.506 108.800 -0.074 0.000 2.225 151 G HA2 -0.196 3.764 3.960 0.000 0.000 0.254 151 G HA3 -0.196 3.764 3.960 0.000 0.000 0.254 151 G C -0.035 174.823 174.900 -0.070 0.000 0.988 151 G CA 0.172 45.232 45.100 -0.067 0.000 0.625 151 G HN 0.666 nan 8.290 nan 0.000 0.527 152 L N 1.869 123.045 121.223 -0.079 0.000 2.397 152 L HA 0.396 4.737 4.340 0.000 0.000 0.271 152 L C 0.819 177.649 176.870 -0.067 0.000 1.148 152 L CA -0.915 53.889 54.840 -0.059 0.000 0.825 152 L CB 0.654 42.690 42.059 -0.038 0.000 1.117 152 L HN -0.010 nan 8.230 nan 0.000 0.456 153 I N 4.977 125.559 120.570 0.020 0.000 2.396 153 I HA 0.182 4.352 4.170 0.000 0.000 0.289 153 I C -1.850 174.285 176.117 0.030 0.000 1.056 153 I CA -2.401 58.913 61.300 0.023 0.000 1.365 153 I CB 0.700 38.774 38.000 0.123 0.000 1.407 153 I HN 0.295 nan 8.210 nan 0.000 0.509 154 P HA 0.168 nan 4.420 nan 0.000 0.271 154 P C 0.197 177.597 177.300 0.166 0.000 1.226 154 P CA -0.025 63.022 63.100 -0.087 0.000 0.765 154 P CB 1.535 32.901 31.700 -0.557 0.000 0.835 155 L N 2.497 123.921 121.223 0.335 0.000 2.515 155 L HA 0.300 4.640 4.340 0.000 0.000 0.202 155 L C 0.757 177.841 176.870 0.357 0.000 1.056 155 L CA 0.350 55.385 54.840 0.325 0.000 0.847 155 L CB 0.026 42.291 42.059 0.344 0.000 1.131 155 L HN 0.274 nan 8.230 nan 0.000 0.484 156 L N 0.284 121.777 121.223 0.450 0.000 2.470 156 L HA 0.780 5.120 4.340 0.000 0.000 0.268 156 L C -0.694 176.317 176.870 0.235 0.000 0.964 156 L CA -0.220 54.811 54.840 0.318 0.000 0.839 156 L CB 1.759 43.982 42.059 0.273 0.000 1.276 156 L HN -0.050 nan 8.230 nan 0.000 0.403 157 G N 5.028 113.741 108.800 -0.145 0.000 2.448 157 G HA2 0.696 4.656 3.960 0.000 0.000 0.324 157 G HA3 0.696 4.656 3.960 0.000 0.000 0.324 157 G C -1.272 173.411 174.900 -0.363 0.000 1.203 157 G CA -0.544 43.958 45.100 -0.997 0.000 0.954 157 G HN 0.598 nan 8.290 nan 0.000 0.480 158 I N 1.781 122.083 120.570 -0.446 0.000 2.411 158 I HA 0.158 4.328 4.170 0.000 0.000 0.284 158 I C -0.874 174.848 176.117 -0.659 0.000 1.012 158 I CA -0.761 60.310 61.300 -0.381 0.000 1.119 158 I CB 1.928 39.694 38.000 -0.391 0.000 1.261 158 I HN 0.328 nan 8.210 nan 0.000 0.448 159 D N 6.298 125.952 120.400 -1.243 0.000 2.358 159 D HA 0.106 4.746 4.640 0.000 0.000 0.258 159 D C 0.636 176.565 176.300 -0.617 0.000 1.223 159 D CA 0.004 52.932 54.000 -1.787 0.000 0.886 159 D CB 1.384 40.919 40.800 -2.110 0.000 1.120 159 D HN 0.351 nan 8.370 nan 0.000 0.482 160 V N 1.650 121.290 119.914 -0.457 0.000 3.121 160 V HA 0.375 4.495 4.120 0.000 0.000 0.344 160 V C 0.242 176.343 176.094 0.012 0.000 1.390 160 V CA -1.046 61.244 62.300 -0.016 0.000 1.177 160 V CB -1.120 30.694 31.823 -0.015 0.000 1.163 160 V HN 0.270 nan 8.190 nan 0.000 0.484 161 W N 1.554 122.560 121.300 -0.490 0.000 2.158 161 W HA 0.353 5.016 4.660 0.006 0.000 0.339 161 W C 1.583 177.673 176.519 -0.714 0.000 1.294 161 W CA 0.042 57.046 57.345 -0.569 0.000 1.231 161 W CB 0.569 29.471 29.460 -0.929 0.000 1.143 161 W HN 0.246 nan 8.180 nan 0.000 0.571 162 E N 0.386 120.302 120.200 -0.472 0.000 2.204 162 E HA -0.269 4.081 4.350 0.000 0.000 0.195 162 E C 1.936 178.139 176.600 -0.663 0.000 0.990 162 E CA 1.485 57.410 56.400 -0.791 0.000 0.821 162 E CB -0.261 29.170 29.700 -0.448 0.000 0.750 162 E HN 0.634 nan 8.360 nan 0.000 0.477 163 H N -0.504 118.420 119.070 -0.244 0.000 2.489 163 H HA 0.105 4.662 4.556 0.001 0.000 0.293 163 H C 1.785 176.899 175.328 -0.357 0.000 1.066 163 H CA 0.840 56.754 56.048 -0.224 0.000 1.305 163 H CB -0.019 29.674 29.762 -0.116 0.000 1.386 163 H HN 0.118 nan 8.280 nan 0.000 0.551 164 A N 0.778 123.356 122.820 -0.403 0.000 2.167 164 A HA -0.035 4.285 4.320 0.000 0.000 0.214 164 A C 1.370 178.784 177.584 -0.283 0.000 1.151 164 A CA 0.888 52.746 52.037 -0.297 0.000 0.735 164 A CB -0.491 18.364 19.000 -0.242 0.000 0.802 164 A HN 0.768 nan 8.150 nan 0.000 0.467 165 Y N -7.310 112.779 120.300 -0.351 0.000 2.532 165 Y HA 0.358 4.907 4.550 -0.001 0.000 0.282 165 Y C 1.187 177.068 175.900 -0.033 0.000 1.013 165 Y CA -0.677 57.231 58.100 -0.320 0.000 1.159 165 Y CB -0.456 37.460 38.460 -0.907 0.000 1.393 165 Y HN -0.036 nan 8.280 nan 0.000 0.580 166 F N 2.051 121.766 119.950 -0.392 0.000 2.095 166 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 166 F C 2.001 177.778 175.800 -0.039 0.000 1.104 166 F CA 2.297 60.207 58.000 -0.151 0.000 1.232 166 F CB -0.268 38.586 39.000 -0.243 0.000 0.987 166 F HN 0.104 nan 8.300 nan 0.000 0.475 167 L N -0.422 120.860 121.223 0.098 0.000 2.051 167 L HA -0.318 4.022 4.340 0.000 0.000 0.214 167 L C 2.495 179.299 176.870 -0.111 0.000 1.076 167 L CA 2.087 56.940 54.840 0.021 0.000 0.758 167 L CB -0.641 41.433 42.059 0.026 0.000 0.890 167 L HN 0.344 nan 8.230 nan 0.000 0.433 168 Q N -1.578 118.131 119.800 -0.150 0.000 2.287 168 Q HA -0.085 4.256 4.340 0.000 0.000 0.201 168 Q C 1.522 177.230 176.000 -0.487 0.000 0.946 168 Q CA 0.729 56.323 55.803 -0.349 0.000 0.868 168 Q CB 0.274 28.729 28.738 -0.472 0.000 0.967 168 Q HN 0.463 nan 8.270 nan 0.000 0.516 169 Y N 0.471 120.747 120.300 -0.040 0.000 2.458 169 Y HA 0.168 4.718 4.550 0.000 0.000 0.256 169 Y C 0.462 176.268 175.900 -0.156 0.000 1.159 169 Y CA -0.370 57.705 58.100 -0.041 0.000 1.261 169 Y CB 0.615 39.102 38.460 0.046 0.000 1.119 169 Y HN -0.068 nan 8.280 nan 0.000 0.524 170 K N -0.182 120.009 120.400 -0.348 0.000 1.844 170 K HA -0.343 3.977 4.320 0.000 0.000 0.160 170 K C 0.314 176.699 176.600 -0.359 0.000 1.448 170 K CA 1.788 57.517 56.287 -0.929 0.000 0.446 170 K CB -1.461 30.721 32.500 -0.529 0.000 0.635 170 K HN 0.386 nan 8.250 nan 0.000 0.848 171 N N 0.610 119.266 118.700 -0.073 0.000 2.398 171 N HA 0.092 4.832 4.740 0.000 0.000 0.188 171 N C 0.003 175.585 175.510 0.119 0.000 1.122 171 N CA 0.345 53.519 53.050 0.207 0.000 0.866 171 N CB 0.327 38.932 38.487 0.196 0.000 0.970 171 N HN 0.166 nan 8.380 nan 0.000 0.462 172 V N 1.659 121.607 119.914 0.057 0.000 2.055 172 V HA 0.104 4.224 4.120 0.000 0.000 0.248 172 V C 1.644 177.677 176.094 -0.101 0.000 1.476 172 V CA -0.016 62.287 62.300 0.005 0.000 1.417 172 V CB -0.292 31.552 31.823 0.035 0.000 1.465 172 V HN 0.268 nan 8.190 nan 0.000 0.502 173 R N 3.426 123.798 120.500 -0.213 0.000 2.103 173 R HA -0.155 4.185 4.340 0.000 0.000 0.242 173 R C -0.528 175.584 176.300 -0.312 0.000 1.142 173 R CA 1.859 57.670 56.100 -0.482 0.000 0.960 173 R CB -0.728 29.328 30.300 -0.407 0.000 0.858 173 R HN 0.478 nan 8.270 nan 0.000 0.439 174 P HA -0.135 nan 4.420 nan 0.000 0.217 174 P C 0.272 177.461 177.300 -0.185 0.000 1.148 174 P CA 1.367 64.370 63.100 -0.162 0.000 0.828 174 P CB -0.018 31.625 31.700 -0.096 0.000 0.783 175 D N -2.252 118.033 120.400 -0.191 0.000 2.183 175 D HA -0.162 4.479 4.640 0.000 0.000 0.203 175 D C 1.785 177.737 176.300 -0.581 0.000 0.969 175 D CA 0.964 54.831 54.000 -0.221 0.000 0.842 175 D CB -0.805 39.984 40.800 -0.017 0.000 0.957 175 D HN 0.216 nan 8.370 nan 0.000 0.484 176 Y N 1.406 121.136 120.300 -0.950 0.000 2.200 176 Y HA -0.120 4.429 4.550 -0.001 0.000 0.290 176 Y C 1.962 177.515 175.900 -0.578 0.000 1.137 176 Y CA 0.961 58.401 58.100 -1.100 0.000 1.163 176 Y CB -0.429 37.543 38.460 -0.813 0.000 0.988 176 Y HN -0.132 nan 8.280 nan 0.000 0.518 177 L N 1.071 121.899 121.223 -0.657 0.000 2.083 177 L HA -0.211 4.130 4.340 0.000 0.000 0.209 177 L C 2.422 179.045 176.870 -0.411 0.000 1.083 177 L CA 2.109 56.558 54.840 -0.651 0.000 0.752 177 L CB -1.087 40.745 42.059 -0.378 0.000 0.899 177 L HN 0.350 nan 8.230 nan 0.000 0.433 178 K N -0.360 119.925 120.400 -0.192 0.000 2.097 178 K HA -0.115 4.205 4.320 0.000 0.000 0.205 178 K C 2.024 178.645 176.600 0.035 0.000 1.050 178 K CA 1.198 57.510 56.287 0.042 0.000 0.938 178 K CB 0.159 32.665 32.500 0.009 0.000 0.718 178 K HN 0.233 nan 8.250 nan 0.000 0.442 179 A N 1.312 124.071 122.820 -0.103 0.000 1.929 179 A HA -0.076 4.244 4.320 0.000 0.000 0.216 179 A C 2.037 179.570 177.584 -0.086 0.000 1.176 179 A CA 0.934 52.982 52.037 0.018 0.000 0.628 179 A CB -0.464 18.632 19.000 0.161 0.000 0.816 179 A HN 0.443 nan 8.150 nan 0.000 0.444 180 I N -1.523 118.872 120.570 -0.291 0.000 2.567 180 I HA -0.252 3.918 4.170 0.000 0.000 0.257 180 I C 1.877 177.809 176.117 -0.309 0.000 1.184 180 I CA 1.000 62.086 61.300 -0.356 0.000 1.451 180 I CB -0.093 37.521 38.000 -0.643 0.000 1.089 180 I HN 0.616 nan 8.210 nan 0.000 0.441 181 W N 0.705 121.929 121.300 -0.127 0.000 2.525 181 W HA -0.117 4.542 4.660 -0.001 0.000 0.259 181 W C 2.058 178.566 176.519 -0.018 0.000 1.253 181 W CA 0.136 57.477 57.345 -0.006 0.000 1.262 181 W CB -0.420 29.067 29.460 0.045 0.000 1.122 181 W HN 0.146 nan 8.180 nan 0.000 0.607 182 N N 0.162 118.860 118.700 -0.003 0.000 2.515 182 N HA -0.063 4.677 4.740 0.000 0.000 0.185 182 N C 1.208 176.611 175.510 -0.179 0.000 1.109 182 N CA 1.389 54.318 53.050 -0.202 0.000 0.903 182 N CB 0.167 38.163 38.487 -0.818 0.000 0.969 182 N HN 0.222 nan 8.380 nan 0.000 0.450 183 V N -2.327 117.503 119.914 -0.140 0.000 3.166 183 V HA 0.351 4.471 4.120 0.000 0.000 0.332 183 V C 0.257 176.243 176.094 -0.180 0.000 1.434 183 V CA -0.482 61.742 62.300 -0.127 0.000 1.121 183 V CB 0.056 31.817 31.823 -0.102 0.000 1.062 183 V HN -0.165 nan 8.190 nan 0.000 0.489 184 I N 3.038 123.484 120.570 -0.206 0.000 2.556 184 I HA 0.261 4.431 4.170 0.000 0.000 0.284 184 I C 0.456 176.266 176.117 -0.511 0.000 1.114 184 I CA 0.514 61.544 61.300 -0.450 0.000 1.418 184 I CB 0.651 38.213 38.000 -0.731 0.000 1.394 184 I HN 0.288 nan 8.210 nan 0.000 0.552 185 N N 6.463 124.923 118.700 -0.400 0.000 2.719 185 N HA 0.037 4.777 4.740 0.000 0.000 0.243 185 N C 0.641 176.020 175.510 -0.218 0.000 1.104 185 N CA -0.232 52.691 53.050 -0.213 0.000 0.981 185 N CB 0.103 38.544 38.487 -0.077 0.000 1.290 185 N HN 0.452 nan 8.380 nan 0.000 0.513 186 W N 1.508 122.845 121.300 0.062 0.000 2.421 186 W HA -0.044 4.616 4.660 -0.001 0.000 0.270 186 W C 1.705 178.245 176.519 0.035 0.000 1.233 186 W CA 0.105 57.476 57.345 0.045 0.000 1.226 186 W CB 0.313 29.767 29.460 -0.009 0.000 1.121 186 W HN 0.527 nan 8.180 nan 0.000 0.579 187 E N 0.012 120.326 120.200 0.189 0.000 2.106 187 E HA -0.214 4.137 4.350 0.000 0.000 0.192 187 E C 2.024 178.693 176.600 0.116 0.000 0.984 187 E CA 0.969 57.450 56.400 0.136 0.000 0.806 187 E CB -0.479 29.279 29.700 0.096 0.000 0.750 187 E HN 0.342 nan 8.360 nan 0.000 0.458 188 N N 1.061 119.815 118.700 0.091 0.000 2.135 188 N HA -0.127 4.613 4.740 0.000 0.000 0.186 188 N C 1.961 177.541 175.510 0.116 0.000 1.027 188 N CA 1.029 54.131 53.050 0.086 0.000 0.849 188 N CB 0.170 38.696 38.487 0.065 0.000 1.002 188 N HN -0.019 nan 8.380 nan 0.000 0.425 189 V N 1.126 121.119 119.914 0.132 0.000 2.392 189 V HA -0.195 3.926 4.120 0.000 0.000 0.249 189 V C 2.390 178.620 176.094 0.226 0.000 1.059 189 V CA 1.937 64.357 62.300 0.199 0.000 1.051 189 V CB -1.051 30.939 31.823 0.279 0.000 0.658 189 V HN 0.392 nan 8.190 nan 0.000 0.455 190 T N -0.400 114.284 114.554 0.217 0.000 2.746 190 T HA -0.204 4.146 4.350 0.000 0.000 0.267 190 T C 1.823 176.635 174.700 0.187 0.000 1.039 190 T CA 1.742 63.967 62.100 0.208 0.000 1.142 190 T CB -0.223 68.741 68.868 0.160 0.000 0.866 190 T HN 0.622 nan 8.240 nan 0.000 0.444 191 E N 0.656 120.935 120.200 0.131 0.000 2.072 191 E HA -0.078 4.272 4.350 0.000 0.000 0.191 191 E C 2.538 179.179 176.600 0.068 0.000 0.985 191 E CA 0.802 57.251 56.400 0.082 0.000 0.801 191 E CB -0.063 29.677 29.700 0.067 0.000 0.750 191 E HN 0.389 nan 8.360 nan 0.000 0.452 192 R N -0.332 120.229 120.500 0.102 0.000 2.115 192 R HA -0.143 4.197 4.340 0.000 0.000 0.230 192 R C 2.227 178.572 176.300 0.075 0.000 1.111 192 R CA 1.185 57.337 56.100 0.086 0.000 0.976 192 R CB -0.309 30.066 30.300 0.124 0.000 0.870 192 R HN 0.246 nan 8.270 nan 0.000 0.445 193 Y N 1.355 121.644 120.300 -0.018 0.000 2.109 193 Y HA -0.182 4.368 4.550 0.000 0.000 0.285 193 Y C 2.174 177.965 175.900 -0.180 0.000 1.131 193 Y CA 1.436 59.472 58.100 -0.107 0.000 1.121 193 Y CB -0.201 38.233 38.460 -0.044 0.000 0.987 193 Y HN -0.150 nan 8.280 nan 0.000 0.495 194 M N 0.525 119.998 119.600 -0.211 0.000 2.192 194 M HA -0.221 4.259 4.480 0.000 0.000 0.259 194 M C 2.257 178.385 176.300 -0.286 0.000 1.071 194 M CA 1.683 56.798 55.300 -0.308 0.000 1.082 194 M CB -1.960 30.588 32.600 -0.088 0.000 1.373 194 M HN 0.517 nan 8.290 nan 0.000 0.408 195 A N -1.372 121.333 122.820 -0.192 0.000 2.216 195 A HA -0.087 4.233 4.320 0.000 0.000 0.214 195 A C 2.317 179.785 177.584 -0.193 0.000 1.160 195 A CA 1.147 53.097 52.037 -0.145 0.000 0.725 195 A CB -0.735 18.222 19.000 -0.072 0.000 0.784 195 A HN 0.592 nan 8.150 nan 0.000 0.472 196 C N -1.236 117.854 119.300 -0.350 0.000 2.513 196 C HA 0.117 4.577 4.460 0.000 0.000 0.292 196 C C 2.387 177.141 174.990 -0.393 0.000 1.359 196 C CA 0.430 59.219 59.018 -0.381 0.000 1.778 196 C CB -0.650 26.663 27.740 -0.710 0.000 2.180 196 C HN 0.612 nan 8.230 nan 0.000 0.509 197 K N 1.598 121.662 120.400 -0.560 0.000 2.228 197 K HA -0.196 4.124 4.320 0.000 0.000 0.205 197 K C 1.166 177.649 176.600 -0.195 0.000 1.045 197 K CA 1.053 57.110 56.287 -0.383 0.000 0.931 197 K CB -0.136 32.111 32.500 -0.422 0.000 0.727 197 K HN 0.570 nan 8.250 nan 0.000 0.458 198 K N 0.000 120.292 120.400 -0.180 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 198 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543