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_A 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 0.000 176.415 176.600 -0.308 0.000 0.988 1 K CA 0.000 56.183 56.287 -0.174 0.000 0.838 1 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 2 H N -0.160 118.918 119.070 0.014 0.000 2.670 2 H HA 0.661 5.217 4.556 -0.000 0.000 0.361 2 H C -0.042 175.265 175.328 -0.034 0.000 1.169 2 H CA -0.362 55.695 56.048 0.016 0.000 1.198 2 H CB 1.876 31.626 29.762 -0.020 0.000 1.700 2 H HN 0.614 nan 8.280 nan 0.000 0.542 3 S N 1.294 117.064 115.700 0.115 0.000 2.569 3 S HA 0.375 4.844 4.470 -0.000 0.000 0.280 3 S C -1.285 173.320 174.600 0.008 0.000 1.111 3 S CA -1.034 57.184 58.200 0.029 0.000 0.887 3 S CB 1.527 64.751 63.200 0.040 0.000 1.095 3 S HN 0.464 nan 8.310 nan 0.000 0.476 4 L N 3.595 124.780 121.223 -0.064 0.000 2.385 4 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 4 L C -2.084 174.797 176.870 0.019 0.000 1.106 4 L CA -1.263 53.501 54.840 -0.126 0.000 0.856 4 L CB 0.014 41.936 42.059 -0.228 0.000 1.186 4 L HN 0.589 nan 8.230 nan 0.000 0.453 5 P HA 0.195 nan 4.420 nan 0.000 0.277 5 P C -1.008 176.366 177.300 0.124 0.000 1.240 5 P CA -0.481 62.708 63.100 0.148 0.000 0.798 5 P CB 0.889 32.727 31.700 0.230 0.000 0.979 6 D N 0.772 121.167 120.400 -0.009 0.000 2.358 6 D HA 0.233 4.873 4.640 -0.000 0.000 0.244 6 D C 0.138 176.219 176.300 -0.366 0.000 1.163 6 D CA 0.003 53.896 54.000 -0.178 0.000 0.945 6 D CB 0.420 41.121 40.800 -0.165 0.000 1.152 6 D HN 0.124 nan 8.370 nan 0.000 0.451 7 L N 2.489 123.309 121.223 -0.671 0.000 2.326 7 L HA 0.237 4.577 4.340 -0.000 0.000 0.278 7 L C -1.386 175.040 176.870 -0.741 0.000 1.092 7 L CA -1.460 52.862 54.840 -0.863 0.000 0.810 7 L CB 0.527 41.905 42.059 -1.135 0.000 1.153 7 L HN 0.237 nan 8.230 nan 0.000 0.439 8 P HA 0.055 nan 4.420 nan 0.000 0.259 8 P C -1.390 175.685 177.300 -0.376 0.000 1.480 8 P CA 0.338 63.171 63.100 -0.444 0.000 0.842 8 P CB -0.381 31.190 31.700 -0.214 0.000 1.513 9 Y N -2.542 117.665 120.300 -0.154 0.000 2.687 9 Y HA 0.386 4.936 4.550 -0.000 0.000 0.338 9 Y C -0.608 175.161 175.900 -0.219 0.000 1.189 9 Y CA -1.829 56.187 58.100 -0.140 0.000 1.097 9 Y CB 0.056 38.461 38.460 -0.092 0.000 1.342 9 Y HN -0.237 nan 8.280 nan 0.000 0.461 10 D N 0.287 120.698 120.400 0.018 0.000 2.383 10 D HA 0.026 4.665 4.640 -0.000 0.000 0.248 10 D C 0.478 176.773 176.300 -0.007 0.000 1.170 10 D CA -0.277 53.645 54.000 -0.130 0.000 0.977 10 D CB 0.595 41.336 40.800 -0.097 0.000 1.120 10 D HN 0.694 nan 8.370 nan 0.000 0.481 11 Y N 0.149 120.457 120.300 0.014 0.000 2.228 11 Y HA -0.036 4.514 4.550 -0.000 0.000 0.285 11 Y C 2.470 178.396 175.900 0.043 0.000 1.178 11 Y CA 1.867 59.980 58.100 0.023 0.000 1.202 11 Y CB -0.602 37.862 38.460 0.006 0.000 0.974 11 Y HN 0.639 nan 8.280 nan 0.000 0.527 12 G N -1.735 107.173 108.800 0.179 0.000 3.605 12 G HA2 0.347 4.307 3.960 -0.000 0.000 0.277 12 G HA3 0.347 4.307 3.960 -0.000 0.000 0.277 12 G C 1.431 176.363 174.900 0.054 0.000 1.093 12 G CA 0.357 45.519 45.100 0.103 0.000 0.821 12 G HN 0.383 nan 8.290 nan 0.000 0.532 13 A N 0.231 123.081 122.820 0.050 0.000 2.119 13 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 13 A C 1.829 179.364 177.584 -0.081 0.000 1.153 13 A CA 0.497 52.526 52.037 -0.013 0.000 0.692 13 A CB -0.099 18.905 19.000 0.007 0.000 0.799 13 A HN 0.379 nan 8.150 nan 0.000 0.458 14 L N 0.194 121.377 121.223 -0.066 0.000 2.653 14 L HA 0.143 4.483 4.340 -0.000 0.000 0.231 14 L C -0.109 176.771 176.870 0.017 0.000 1.153 14 L CA -0.378 54.440 54.840 -0.037 0.000 0.933 14 L CB -0.148 41.882 42.059 -0.047 0.000 1.175 14 L HN 0.227 nan 8.230 nan 0.000 0.473 15 E N 2.274 122.459 120.200 -0.025 0.000 2.392 15 E HA 0.062 4.412 4.350 -0.000 0.000 0.264 15 E C -1.435 175.032 176.600 -0.222 0.000 1.024 15 E CA -1.059 55.294 56.400 -0.079 0.000 0.903 15 E CB 0.884 30.556 29.700 -0.046 0.000 0.963 15 E HN 0.048 nan 8.360 nan 0.000 0.432 16 P HA 0.026 nan 4.420 nan 0.000 0.261 16 P C 0.600 177.812 177.300 -0.146 0.000 1.268 16 P CA 0.407 63.369 63.100 -0.230 0.000 0.833 16 P CB 0.317 31.904 31.700 -0.188 0.000 1.231 17 H N 0.893 120.030 119.070 0.112 0.000 2.321 17 H HA 0.079 4.635 4.556 -0.000 0.000 0.300 17 H C 1.031 176.529 175.328 0.283 0.000 1.087 17 H CA 0.954 57.113 56.048 0.185 0.000 1.319 17 H CB -0.071 29.750 29.762 0.098 0.000 1.379 17 H HN 0.232 nan 8.280 nan 0.000 0.501 18 I N 2.755 123.504 120.570 0.297 0.000 2.468 18 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 18 I C -0.338 175.884 176.117 0.175 0.000 1.039 18 I CA -1.033 60.450 61.300 0.304 0.000 1.074 18 I CB 1.720 39.919 38.000 0.332 0.000 1.228 18 I HN 0.112 nan 8.210 nan 0.000 0.436 19 N N 5.297 124.073 118.700 0.125 0.000 2.453 19 N HA 0.161 4.901 4.740 -0.000 0.000 0.253 19 N C 0.962 176.526 175.510 0.090 0.000 1.252 19 N CA 0.065 53.155 53.050 0.068 0.000 0.917 19 N CB 1.020 39.513 38.487 0.010 0.000 1.117 19 N HN 0.662 nan 8.380 nan 0.000 0.442 20 A N 0.822 123.684 122.820 0.069 0.000 1.948 20 A HA -0.279 4.040 4.320 -0.000 0.000 0.220 20 A C 2.052 179.651 177.584 0.026 0.000 1.177 20 A CA 1.866 53.952 52.037 0.082 0.000 0.636 20 A CB -1.031 18.013 19.000 0.074 0.000 0.815 20 A HN 0.892 nan 8.150 nan 0.000 0.449 21 Q N -0.548 119.254 119.800 0.004 0.000 2.124 21 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 21 Q C 1.977 177.976 176.000 -0.002 0.000 0.977 21 Q CA 1.474 57.259 55.803 -0.031 0.000 0.850 21 Q CB -0.208 28.516 28.738 -0.024 0.000 0.901 21 Q HN 0.743 nan 8.270 nan 0.000 0.429 22 I N 0.131 120.739 120.570 0.062 0.000 2.113 22 I HA -0.312 3.857 4.170 -0.000 0.000 0.238 22 I C 2.413 178.664 176.117 0.224 0.000 1.070 22 I CA 0.901 62.280 61.300 0.131 0.000 1.332 22 I CB -0.272 37.833 38.000 0.175 0.000 1.044 22 I HN 0.350 nan 8.210 nan 0.000 0.402 23 M N -0.028 119.716 119.600 0.240 0.000 2.082 23 M HA -0.305 4.175 4.480 -0.000 0.000 0.258 23 M C 2.311 178.710 176.300 0.164 0.000 1.069 23 M CA 1.884 57.358 55.300 0.291 0.000 1.102 23 M CB -1.313 31.465 32.600 0.296 0.000 1.336 23 M HN 0.373 nan 8.290 nan 0.000 0.404 24 Q N 0.337 120.033 119.800 -0.174 0.000 2.020 24 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 24 Q C 2.145 177.975 176.000 -0.284 0.000 0.982 24 Q CA 1.352 56.688 55.803 -0.777 0.000 0.838 24 Q CB -0.040 28.163 28.738 -0.891 0.000 0.899 24 Q HN 0.490 nan 8.270 nan 0.000 0.423 25 L N -0.676 120.481 121.223 -0.111 0.000 2.093 25 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 25 L C 2.487 179.395 176.870 0.065 0.000 1.085 25 L CA 1.281 56.095 54.840 -0.042 0.000 0.755 25 L CB -0.518 41.519 42.059 -0.037 0.000 0.904 25 L HN 0.436 nan 8.230 nan 0.000 0.435 26 H N -1.456 117.663 119.070 0.082 0.000 2.326 26 H HA -0.235 4.321 4.556 -0.000 0.000 0.301 26 H C 2.414 177.925 175.328 0.304 0.000 1.081 26 H CA 1.744 57.919 56.048 0.211 0.000 1.334 26 H CB 0.322 30.388 29.762 0.506 0.000 1.385 26 H HN 0.307 nan 8.280 nan 0.000 0.504 27 H N -0.011 119.228 119.070 0.281 0.000 2.284 27 H HA -0.082 4.474 4.556 0.000 0.000 0.304 27 H C 2.539 177.938 175.328 0.119 0.000 1.069 27 H CA 2.172 58.325 56.048 0.176 0.000 1.327 27 H CB -0.330 29.354 29.762 -0.130 0.000 1.387 27 H HN 0.303 nan 8.280 nan 0.000 0.498 28 S N -1.056 114.624 115.700 -0.034 0.000 2.453 28 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 28 S C 1.752 176.277 174.600 -0.126 0.000 1.005 28 S CA 0.950 59.080 58.200 -0.116 0.000 0.949 28 S CB 0.149 63.331 63.200 -0.032 0.000 0.774 28 S HN 0.213 nan 8.310 nan 0.000 0.510 29 K N 1.469 121.808 120.400 -0.101 0.000 2.290 29 K HA 0.372 4.692 4.320 -0.000 0.000 0.225 29 K C 2.092 178.564 176.600 -0.214 0.000 1.060 29 K CA 0.711 56.916 56.287 -0.136 0.000 0.903 29 K CB -0.571 31.857 32.500 -0.119 0.000 1.158 29 K HN 0.173 nan 8.250 nan 0.000 0.460 30 N N 0.814 119.361 118.700 -0.255 0.000 2.043 30 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 30 N C 1.794 176.930 175.510 -0.624 0.000 1.037 30 N CA 1.469 54.206 53.050 -0.523 0.000 0.851 30 N CB -0.635 37.529 38.487 -0.537 0.000 1.027 30 N HN 0.246 nan 8.380 nan 0.000 0.422 31 H N 1.202 120.073 119.070 -0.331 0.000 2.353 31 H HA 0.102 4.658 4.556 -0.000 0.000 0.300 31 H C 1.837 177.094 175.328 -0.119 0.000 1.090 31 H CA 1.656 57.649 56.048 -0.092 0.000 1.327 31 H CB -0.445 29.421 29.762 0.174 0.000 1.383 31 H HN 0.236 nan 8.280 nan 0.000 0.508 32 A N 0.571 123.326 122.820 -0.108 0.000 1.972 32 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 32 A C 2.674 180.179 177.584 -0.132 0.000 1.169 32 A CA 1.693 53.630 52.037 -0.167 0.000 0.635 32 A CB -0.957 17.928 19.000 -0.192 0.000 0.810 32 A HN 0.539 nan 8.150 nan 0.000 0.446 33 A N -1.393 121.302 122.820 -0.209 0.000 1.968 33 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 33 A C 2.030 179.544 177.584 -0.116 0.000 1.169 33 A CA 1.355 53.271 52.037 -0.202 0.000 0.638 33 A CB -0.657 18.156 19.000 -0.311 0.000 0.812 33 A HN 0.529 nan 8.150 nan 0.000 0.446 34 Y N 0.199 120.481 120.300 -0.030 0.000 2.163 34 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 34 Y C 2.827 178.699 175.900 -0.047 0.000 1.136 34 Y CA 1.169 59.249 58.100 -0.034 0.000 1.147 34 Y CB -1.155 37.286 38.460 -0.033 0.000 0.987 34 Y HN 0.239 nan 8.280 nan 0.000 0.509 35 V N -0.802 119.151 119.914 0.066 0.000 2.407 35 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 35 V C 1.974 178.035 176.094 -0.055 0.000 1.055 35 V CA 2.375 64.591 62.300 -0.140 0.000 1.049 35 V CB -0.860 30.799 31.823 -0.274 0.000 0.662 35 V HN 0.516 nan 8.190 nan 0.000 0.455 36 N N 1.404 120.090 118.700 -0.023 0.000 2.080 36 N HA -0.209 4.531 4.740 -0.000 0.000 0.189 36 N C 1.756 177.288 175.510 0.036 0.000 1.036 36 N CA 1.992 55.042 53.050 0.001 0.000 0.846 36 N CB -0.277 38.204 38.487 -0.010 0.000 1.015 36 N HN 0.714 nan 8.380 nan 0.000 0.423 37 N N 0.627 119.361 118.700 0.057 0.000 2.289 37 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 37 N C 1.710 177.280 175.510 0.100 0.000 1.016 37 N CA 0.466 53.571 53.050 0.092 0.000 0.872 37 N CB -0.032 38.536 38.487 0.135 0.000 0.973 37 N HN 0.208 nan 8.380 nan 0.000 0.433 38 L N 1.209 122.480 121.223 0.080 0.000 2.027 38 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 38 L C 1.528 178.451 176.870 0.088 0.000 1.074 38 L CA 1.722 56.598 54.840 0.059 0.000 0.745 38 L CB -0.717 41.328 42.059 -0.024 0.000 0.898 38 L HN 0.092 nan 8.230 nan 0.000 0.433 39 N N -0.196 118.562 118.700 0.095 0.000 2.120 39 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 39 N C 1.885 177.453 175.510 0.096 0.000 1.024 39 N CA 1.796 54.918 53.050 0.120 0.000 0.852 39 N CB -0.435 38.106 38.487 0.090 0.000 1.003 39 N HN 0.327 nan 8.380 nan 0.000 0.424 40 V N 0.904 120.866 119.914 0.081 0.000 2.358 40 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 40 V C 2.217 178.369 176.094 0.096 0.000 1.047 40 V CA 1.682 64.028 62.300 0.076 0.000 1.035 40 V CB -0.932 30.931 31.823 0.066 0.000 0.658 40 V HN 0.320 nan 8.190 nan 0.000 0.452 41 T N -0.529 114.092 114.554 0.112 0.000 2.777 41 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 41 T C 1.842 176.648 174.700 0.176 0.000 1.040 41 T CA 1.565 63.751 62.100 0.143 0.000 1.141 41 T CB -0.183 68.772 68.868 0.145 0.000 0.868 41 T HN 0.574 nan 8.240 nan 0.000 0.444 42 E N 0.788 121.074 120.200 0.143 0.000 2.047 42 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 42 E C 2.388 179.081 176.600 0.156 0.000 0.987 42 E CA 0.895 57.381 56.400 0.144 0.000 0.799 42 E CB -0.053 29.724 29.700 0.128 0.000 0.752 42 E HN 0.551 nan 8.360 nan 0.000 0.449 43 E N 0.673 120.944 120.200 0.119 0.000 2.110 43 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 43 E C 1.957 178.616 176.600 0.098 0.000 0.988 43 E CA 0.852 57.308 56.400 0.094 0.000 0.804 43 E CB 0.059 29.800 29.700 0.068 0.000 0.745 43 E HN 0.121 nan 8.360 nan 0.000 0.458 44 K N -0.316 120.150 120.400 0.110 0.000 2.155 44 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 44 K C 1.896 178.552 176.600 0.094 0.000 1.052 44 K CA 0.786 57.125 56.287 0.086 0.000 0.948 44 K CB -0.077 32.474 32.500 0.085 0.000 0.728 44 K HN 0.128 nan 8.250 nan 0.000 0.448 45 Y N 1.471 121.794 120.300 0.038 0.000 2.263 45 Y HA -0.203 4.347 4.550 0.001 0.000 0.292 45 Y C 2.526 178.444 175.900 0.030 0.000 1.130 45 Y CA 1.408 59.529 58.100 0.036 0.000 1.179 45 Y CB 0.122 38.607 38.460 0.042 0.000 0.998 45 Y HN 0.049 nan 8.280 nan 0.000 0.532 46 Q N 0.471 120.396 119.800 0.208 0.000 2.084 46 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 46 Q C 2.243 178.283 176.000 0.066 0.000 0.978 46 Q CA 2.088 57.969 55.803 0.131 0.000 0.844 46 Q CB -0.221 28.575 28.738 0.097 0.000 0.898 46 Q HN 0.596 nan 8.270 nan 0.000 0.426 47 E N -1.026 119.200 120.200 0.044 0.000 2.077 47 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 47 E C 1.637 178.227 176.600 -0.017 0.000 0.989 47 E CA 1.078 57.486 56.400 0.014 0.000 0.800 47 E CB -0.167 29.541 29.700 0.013 0.000 0.746 47 E HN 0.456 nan 8.360 nan 0.000 0.452 48 A N 0.700 123.485 122.820 -0.058 0.000 1.970 48 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 48 A C 2.030 179.554 177.584 -0.100 0.000 1.170 48 A CA 0.623 52.594 52.037 -0.109 0.000 0.645 48 A CB -0.362 18.512 19.000 -0.211 0.000 0.816 48 A HN 0.357 nan 8.150 nan 0.000 0.447 49 L N -0.502 120.678 121.223 -0.072 0.000 2.201 49 L HA 0.066 4.406 4.340 -0.000 0.000 0.212 49 L C 2.443 179.318 176.870 0.009 0.000 1.105 49 L CA 1.709 56.545 54.840 -0.007 0.000 0.775 49 L CB -0.454 41.664 42.059 0.098 0.000 0.913 49 L HN 0.322 nan 8.230 nan 0.000 0.440 50 A N -1.350 121.475 122.820 0.007 0.000 2.072 50 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 50 A C 2.021 179.604 177.584 -0.001 0.000 1.156 50 A CA 0.869 52.912 52.037 0.009 0.000 0.701 50 A CB -0.218 18.790 19.000 0.014 0.000 0.816 50 A HN 0.445 nan 8.150 nan 0.000 0.458 51 K N -1.102 119.291 120.400 -0.012 0.000 2.358 51 K HA 0.270 4.590 4.320 -0.000 0.000 0.200 51 K C 0.732 177.321 176.600 -0.018 0.000 1.030 51 K CA 0.343 56.621 56.287 -0.014 0.000 1.097 51 K CB 0.368 32.858 32.500 -0.018 0.000 0.862 51 K HN 0.495 nan 8.250 nan 0.000 0.534 52 G N 2.989 111.777 108.800 -0.020 0.000 2.305 52 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.287 52 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.287 52 G C -0.550 174.331 174.900 -0.031 0.000 1.036 52 G CA 0.373 45.461 45.100 -0.020 0.000 0.887 52 G HN 0.349 nan 8.290 nan 0.000 0.505 53 D N 0.094 120.462 120.400 -0.052 0.000 2.494 53 D HA 0.430 5.070 4.640 -0.000 0.000 0.217 53 D C 1.666 177.917 176.300 -0.080 0.000 1.153 53 D CA -0.267 53.698 54.000 -0.059 0.000 0.954 53 D CB 0.770 41.531 40.800 -0.064 0.000 1.034 53 D HN 0.029 nan 8.370 nan 0.000 0.518 54 V N 2.861 122.744 119.914 -0.052 0.000 2.407 54 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 54 V C 2.428 178.493 176.094 -0.048 0.000 1.055 54 V CA 1.747 64.020 62.300 -0.045 0.000 1.049 54 V CB -0.616 31.197 31.823 -0.016 0.000 0.662 54 V HN 0.511 nan 8.190 nan 0.000 0.455 55 T N 0.371 114.902 114.554 -0.039 0.000 2.746 55 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 55 T C 2.053 176.725 174.700 -0.047 0.000 1.039 55 T CA 1.693 63.774 62.100 -0.031 0.000 1.142 55 T CB -0.363 68.492 68.868 -0.022 0.000 0.866 55 T HN 0.589 nan 8.240 nan 0.000 0.444 56 A N 1.188 123.963 122.820 -0.076 0.000 1.898 56 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 56 A C 2.253 179.733 177.584 -0.173 0.000 1.181 56 A CA 1.339 53.315 52.037 -0.101 0.000 0.620 56 A CB -0.610 18.326 19.000 -0.108 0.000 0.819 56 A HN 0.522 nan 8.150 nan 0.000 0.442 57 Q N -0.561 119.077 119.800 -0.270 0.000 2.181 57 Q HA -0.112 4.227 4.340 -0.000 0.000 0.205 57 Q C 1.903 177.844 176.000 -0.098 0.000 0.980 57 Q CA 1.533 57.046 55.803 -0.483 0.000 0.862 57 Q CB -0.289 28.196 28.738 -0.422 0.000 0.905 57 Q HN 0.759 nan 8.270 nan 0.000 0.429 58 I N -0.191 120.365 120.570 -0.024 0.000 2.584 58 I HA -0.102 4.068 4.170 -0.000 0.000 0.255 58 I C 1.994 178.140 176.117 0.049 0.000 1.145 58 I CA 0.501 61.828 61.300 0.045 0.000 1.462 58 I CB -0.154 37.863 38.000 0.028 0.000 1.102 58 I HN 0.061 nan 8.210 nan 0.000 0.433 59 A N 0.129 122.960 122.820 0.018 0.000 2.235 59 A HA 0.025 4.345 4.320 -0.000 0.000 0.208 59 A C 1.813 179.427 177.584 0.050 0.000 1.172 59 A CA 0.844 52.897 52.037 0.026 0.000 0.786 59 A CB -0.164 18.840 19.000 0.007 0.000 0.804 59 A HN 0.302 nan 8.150 nan 0.000 0.479 60 L N -1.148 120.123 121.223 0.079 0.000 2.638 60 L HA 0.134 4.474 4.340 -0.000 0.000 0.232 60 L C 2.177 179.173 176.870 0.210 0.000 1.099 60 L CA 0.962 55.889 54.840 0.145 0.000 0.883 60 L CB -0.612 41.544 42.059 0.163 0.000 1.136 60 L HN 0.428 nan 8.230 nan 0.000 0.492 61 Q N 0.499 120.418 119.800 0.199 0.000 2.061 61 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 61 Q C -0.525 175.554 176.000 0.132 0.000 0.984 61 Q CA 2.015 57.921 55.803 0.172 0.000 0.846 61 Q CB -1.078 27.743 28.738 0.138 0.000 0.902 61 Q HN 0.388 nan 8.270 nan 0.000 0.421 62 P HA -0.168 nan 4.420 nan 0.000 0.216 62 P C 0.900 178.302 177.300 0.169 0.000 1.150 62 P CA 1.897 65.064 63.100 0.112 0.000 0.837 62 P CB -0.070 31.666 31.700 0.060 0.000 0.786 63 A N -0.517 122.401 122.820 0.164 0.000 1.969 63 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 63 A C 2.301 180.013 177.584 0.213 0.000 1.169 63 A CA 1.163 53.328 52.037 0.214 0.000 0.635 63 A CB -1.542 17.561 19.000 0.171 0.000 0.810 63 A HN 0.188 nan 8.150 nan 0.000 0.445 64 L N -0.585 120.733 121.223 0.159 0.000 2.072 64 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 64 L C 2.411 179.322 176.870 0.069 0.000 1.079 64 L CA 2.225 57.122 54.840 0.095 0.000 0.752 64 L CB -0.248 41.834 42.059 0.037 0.000 0.906 64 L HN 0.416 nan 8.230 nan 0.000 0.436 65 K N -1.025 119.433 120.400 0.095 0.000 2.057 65 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 65 K C 2.120 178.786 176.600 0.109 0.000 1.050 65 K CA 1.712 58.044 56.287 0.074 0.000 0.935 65 K CB -0.352 32.202 32.500 0.090 0.000 0.715 65 K HN 0.299 nan 8.250 nan 0.000 0.439 66 F N 1.624 121.599 119.950 0.040 0.000 2.051 66 F HA -0.200 4.327 4.527 0.000 0.000 0.296 66 F C 1.522 177.308 175.800 -0.023 0.000 1.122 66 F CA 2.134 60.170 58.000 0.061 0.000 1.201 66 F CB -0.150 38.935 39.000 0.141 0.000 0.978 66 F HN 0.144 nan 8.300 nan 0.000 0.472 67 N N -0.191 118.538 118.700 0.048 0.000 2.250 67 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 67 N C 1.926 177.382 175.510 -0.089 0.000 1.017 67 N CA 1.041 54.082 53.050 -0.015 0.000 0.866 67 N CB -0.670 37.935 38.487 0.197 0.000 0.985 67 N HN 0.398 nan 8.380 nan 0.000 0.429 68 G N 0.005 108.771 108.800 -0.056 0.000 2.402 68 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 68 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 68 G C 1.547 176.361 174.900 -0.142 0.000 1.162 68 G CA 0.803 45.855 45.100 -0.080 0.000 0.777 68 G HN 0.389 nan 8.290 nan 0.000 0.539 69 G N 0.719 109.408 108.800 -0.184 0.000 2.408 69 G HA2 0.109 4.069 3.960 -0.000 0.000 0.217 69 G HA3 0.109 4.069 3.960 -0.000 0.000 0.217 69 G C 1.758 176.429 174.900 -0.381 0.000 1.150 69 G CA 1.274 46.225 45.100 -0.249 0.000 0.776 69 G HN 0.561 nan 8.290 nan 0.000 0.542 70 G N 0.005 108.466 108.800 -0.565 0.000 2.442 70 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 70 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 70 G C 1.636 176.299 174.900 -0.394 0.000 1.141 70 G CA 1.430 45.972 45.100 -0.930 0.000 0.763 70 G HN 0.531 nan 8.290 nan 0.000 0.554 71 H N 0.847 119.736 119.070 -0.302 0.000 2.333 71 H HA 0.125 4.681 4.556 -0.000 0.000 0.302 71 H C 2.501 177.762 175.328 -0.111 0.000 1.075 71 H CA 1.210 57.223 56.048 -0.058 0.000 1.348 71 H CB -0.294 29.462 29.762 -0.010 0.000 1.393 71 H HN 0.335 nan 8.280 nan 0.000 0.509 72 I N 0.198 120.569 120.570 -0.330 0.000 2.179 72 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 72 I C 2.107 177.996 176.117 -0.379 0.000 1.088 72 I CA 1.138 62.211 61.300 -0.379 0.000 1.357 72 I CB -0.369 37.437 38.000 -0.323 0.000 1.051 72 I HN 0.268 nan 8.210 nan 0.000 0.409 73 N N 0.713 119.115 118.700 -0.496 0.000 2.025 73 N HA -0.217 4.522 4.740 -0.000 0.000 0.194 73 N C 1.873 176.927 175.510 -0.759 0.000 1.044 73 N CA 1.832 54.403 53.050 -0.797 0.000 0.851 73 N CB -0.802 36.889 38.487 -1.328 0.000 1.036 73 N HN 0.463 nan 8.380 nan 0.000 0.422 74 H N 0.066 118.790 119.070 -0.576 0.000 2.389 74 H HA 0.114 4.670 4.556 -0.000 0.000 0.299 74 H C 2.183 177.042 175.328 -0.782 0.000 1.081 74 H CA 1.436 57.041 56.048 -0.738 0.000 1.345 74 H CB -0.094 29.081 29.762 -0.979 0.000 1.393 74 H HN 0.134 nan 8.280 nan 0.000 0.520 75 S N 0.039 115.619 115.700 -0.201 0.000 2.383 75 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 75 S C 2.137 176.760 174.600 0.037 0.000 1.030 75 S CA 1.200 59.463 58.200 0.106 0.000 1.002 75 S CB -0.145 63.104 63.200 0.082 0.000 0.829 75 S HN 0.323 nan 8.310 nan 0.000 0.467 76 I N 0.117 120.664 120.570 -0.038 0.000 2.286 76 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 76 I C 2.135 178.332 176.117 0.132 0.000 1.104 76 I CA 0.908 62.248 61.300 0.067 0.000 1.397 76 I CB -0.351 37.720 38.000 0.118 0.000 1.072 76 I HN 0.191 nan 8.210 nan 0.000 0.417 77 F N 1.417 121.265 119.950 -0.169 0.000 2.065 77 F HA -0.248 4.279 4.527 0.000 0.000 0.298 77 F C 2.190 178.031 175.800 0.068 0.000 1.112 77 F CA 1.371 59.293 58.000 -0.130 0.000 1.212 77 F CB -0.887 37.949 39.000 -0.274 0.000 0.975 77 F HN 0.064 nan 8.300 nan 0.000 0.476 78 W N 0.336 121.731 121.300 0.158 0.000 2.302 78 W HA -0.347 4.313 4.660 -0.000 0.000 0.320 78 W C 2.761 179.305 176.519 0.042 0.000 1.241 78 W CA 1.556 58.930 57.345 0.049 0.000 1.264 78 W CB -1.307 28.194 29.460 0.068 0.000 1.154 78 W HN 0.134 nan 8.180 nan 0.000 0.483 79 T N -2.066 112.657 114.554 0.281 0.000 2.867 79 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 79 T C 1.139 175.911 174.700 0.120 0.000 1.057 79 T CA 1.623 63.830 62.100 0.177 0.000 1.136 79 T CB -0.911 68.039 68.868 0.137 0.000 0.874 79 T HN 0.257 nan 8.240 nan 0.000 0.466 80 N N 0.689 119.436 118.700 0.077 0.000 2.453 80 N HA 0.154 4.894 4.740 -0.000 0.000 0.183 80 N C 0.078 175.515 175.510 -0.122 0.000 1.041 80 N CA 0.278 53.320 53.050 -0.013 0.000 0.900 80 N CB -0.281 38.222 38.487 0.026 0.000 0.961 80 N HN 0.456 nan 8.380 nan 0.000 0.443 81 L N -0.749 120.421 121.223 -0.088 0.000 2.352 81 L HA 0.573 4.913 4.340 -0.000 0.000 0.269 81 L C 0.064 176.895 176.870 -0.065 0.000 1.034 81 L CA -0.726 54.017 54.840 -0.161 0.000 0.806 81 L CB 1.797 43.711 42.059 -0.242 0.000 1.244 81 L HN -0.164 nan 8.230 nan 0.000 0.447 82 S N -0.034 115.527 115.700 -0.233 0.000 2.558 82 S HA 0.396 4.866 4.470 -0.000 0.000 0.277 82 S C -2.502 171.960 174.600 -0.229 0.000 1.143 82 S CA -0.765 57.318 58.200 -0.195 0.000 0.865 82 S CB 1.975 65.164 63.200 -0.017 0.000 1.102 82 S HN 0.433 nan 8.310 nan 0.000 0.454 83 P HA 0.129 nan 4.420 nan 0.000 0.236 83 P C 0.105 177.391 177.300 -0.023 0.000 1.177 83 P CA 0.527 63.563 63.100 -0.106 0.000 0.773 83 P CB -0.098 31.558 31.700 -0.073 0.000 0.878 84 N N -0.230 118.465 118.700 -0.008 0.000 2.214 84 N HA 0.108 4.848 4.740 -0.000 0.000 0.214 84 N C 1.198 176.727 175.510 0.032 0.000 1.132 84 N CA 0.106 53.170 53.050 0.023 0.000 0.856 84 N CB 0.503 39.011 38.487 0.036 0.000 1.020 84 N HN 0.116 nan 8.380 nan 0.000 0.509 85 G N -0.297 108.504 108.800 0.002 0.000 2.504 85 G HA2 0.540 4.500 3.960 -0.000 0.000 0.257 85 G HA3 0.540 4.500 3.960 -0.000 0.000 0.257 85 G C 0.497 175.436 174.900 0.065 0.000 1.451 85 G CA 0.265 45.369 45.100 0.006 0.000 1.059 85 G HN 0.346 nan 8.290 nan 0.000 0.550 86 G N -2.877 105.985 108.800 0.103 0.000 2.685 86 G HA2 0.483 4.443 3.960 -0.000 0.000 0.387 86 G HA3 0.483 4.443 3.960 -0.000 0.000 0.387 86 G C 0.908 176.034 174.900 0.376 0.000 1.324 86 G CA 0.455 45.692 45.100 0.230 0.000 0.878 86 G HN 2.750 nan 8.290 nan 0.000 0.527 87 G N -0.827 108.141 108.800 0.281 0.000 2.514 87 G HA2 0.179 4.139 3.960 -0.000 0.000 0.265 87 G HA3 0.179 4.139 3.960 -0.000 0.000 0.265 87 G C -0.098 174.755 174.900 -0.079 0.000 1.150 87 G CA 1.308 46.469 45.100 0.102 0.000 0.959 87 G HN 1.772 nan 8.290 nan 0.000 0.556 88 E N 0.995 120.938 120.200 -0.429 0.000 2.383 88 E HA 0.505 4.855 4.350 -0.000 0.000 0.275 88 E C -2.543 173.509 176.600 -0.914 0.000 0.918 88 E CA -1.556 54.176 56.400 -1.112 0.000 0.764 88 E CB 3.042 32.019 29.700 -1.205 0.000 1.252 88 E HN 0.506 nan 8.360 nan 0.000 0.449 89 P HA 0.198 nan 4.420 nan 0.000 0.274 89 P C -1.021 176.060 177.300 -0.365 0.000 1.256 89 P CA -0.287 62.463 63.100 -0.584 0.000 0.795 89 P CB 1.108 32.452 31.700 -0.594 0.000 1.038 90 K N -1.004 119.279 120.400 -0.195 0.000 2.433 90 K HA 0.634 4.954 4.320 -0.000 0.000 0.252 90 K C 0.196 176.734 176.600 -0.103 0.000 1.015 90 K CA -0.263 55.938 56.287 -0.143 0.000 0.860 90 K CB 1.324 33.770 32.500 -0.090 0.000 1.359 90 K HN 0.815 nan 8.250 nan 0.000 0.452 91 G N 1.028 109.781 108.800 -0.078 0.000 2.562 91 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.250 91 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.250 91 G C 0.636 175.503 174.900 -0.056 0.000 1.269 91 G CA 0.535 45.608 45.100 -0.045 0.000 0.919 91 G HN 0.824 nan 8.290 nan 0.000 0.574 92 E N 0.167 120.361 120.200 -0.011 0.000 2.333 92 E HA 0.012 4.362 4.350 -0.000 0.000 0.198 92 E C 2.442 178.970 176.600 -0.120 0.000 1.007 92 E CA 1.052 57.461 56.400 0.014 0.000 0.845 92 E CB 0.059 29.835 29.700 0.127 0.000 0.766 92 E HN 0.480 nan 8.360 nan 0.000 0.507 93 L N 0.579 121.627 121.223 -0.291 0.000 2.056 93 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 93 L C 2.415 179.046 176.870 -0.399 0.000 1.078 93 L CA 0.905 55.343 54.840 -0.670 0.000 0.749 93 L CB -0.138 41.620 42.059 -0.500 0.000 0.901 93 L HN 0.271 nan 8.230 nan 0.000 0.433 94 L N 0.022 121.086 121.223 -0.265 0.000 2.083 94 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 94 L C 2.506 179.301 176.870 -0.126 0.000 1.083 94 L CA 1.634 56.347 54.840 -0.213 0.000 0.752 94 L CB -0.518 41.415 42.059 -0.209 0.000 0.899 94 L HN 0.195 nan 8.230 nan 0.000 0.433 95 E N -0.035 120.108 120.200 -0.095 0.000 2.106 95 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 95 E C 2.214 178.809 176.600 -0.008 0.000 0.984 95 E CA 1.238 57.617 56.400 -0.036 0.000 0.806 95 E CB -0.466 29.228 29.700 -0.011 0.000 0.750 95 E HN 0.614 nan 8.360 nan 0.000 0.458 96 A N 0.843 123.654 122.820 -0.016 0.000 2.015 96 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 96 A C 2.266 179.881 177.584 0.051 0.000 1.163 96 A CA 0.663 52.737 52.037 0.061 0.000 0.646 96 A CB -0.441 18.647 19.000 0.148 0.000 0.806 96 A HN 0.149 nan 8.150 nan 0.000 0.448 97 I N -0.739 119.832 120.570 0.001 0.000 2.286 97 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 97 I C 2.399 178.610 176.117 0.156 0.000 1.104 97 I CA 1.264 62.623 61.300 0.099 0.000 1.397 97 I CB -0.177 37.742 38.000 -0.135 0.000 1.072 97 I HN 0.292 nan 8.210 nan 0.000 0.417 98 K N 0.277 120.715 120.400 0.063 0.000 2.025 98 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 98 K C 2.291 178.909 176.600 0.030 0.000 1.049 98 K CA 1.044 57.365 56.287 0.058 0.000 0.933 98 K CB -0.230 32.284 32.500 0.023 0.000 0.714 98 K HN 0.178 nan 8.250 nan 0.000 0.438 99 R N 1.296 121.798 120.500 0.005 0.000 2.073 99 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 99 R C 1.179 177.416 176.300 -0.106 0.000 1.134 99 R CA 2.099 58.183 56.100 -0.027 0.000 0.952 99 R CB -0.139 30.159 30.300 -0.003 0.000 0.850 99 R HN 0.155 nan 8.270 nan 0.000 0.433 100 D N -0.914 119.372 120.400 -0.189 0.000 2.194 100 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 100 D C 0.957 176.781 176.300 -0.794 0.000 0.964 100 D CA 1.141 54.815 54.000 -0.543 0.000 0.846 100 D CB 0.068 40.442 40.800 -0.710 0.000 0.962 100 D HN 0.299 nan 8.370 nan 0.000 0.490 101 F N -1.508 118.460 119.950 0.028 0.000 2.746 101 F HA 0.369 4.895 4.527 -0.000 0.000 0.320 101 F C 1.837 177.653 175.800 0.028 0.000 1.097 101 F CA 0.060 58.088 58.000 0.047 0.000 1.195 101 F CB 1.229 40.307 39.000 0.130 0.000 1.056 101 F HN 0.029 nan 8.300 nan 0.000 0.562 102 G N 0.829 109.698 108.800 0.115 0.000 2.812 102 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 102 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 102 G C 0.330 175.279 174.900 0.082 0.000 1.275 102 G CA 0.211 45.357 45.100 0.076 0.000 0.769 102 G HN 0.817 nan 8.290 nan 0.000 0.527 103 S N -1.454 114.319 115.700 0.121 0.000 2.636 103 S HA 0.642 5.112 4.470 -0.000 0.000 0.268 103 S C 0.326 175.017 174.600 0.151 0.000 1.159 103 S CA 0.430 58.696 58.200 0.110 0.000 0.815 103 S CB 0.978 64.219 63.200 0.069 0.000 1.130 103 S HN 1.272 nan 8.310 nan 0.000 0.471 104 F N 1.612 121.560 119.950 -0.004 0.000 2.134 104 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 104 F C 1.857 177.653 175.800 -0.006 0.000 1.097 104 F CA 2.186 60.181 58.000 -0.008 0.000 1.264 104 F CB -0.358 38.569 39.000 -0.121 0.000 1.001 104 F HN 0.720 nan 8.300 nan 0.000 0.479 105 D N 0.151 120.533 120.400 -0.029 0.000 2.144 105 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 105 D C 2.066 178.238 176.300 -0.214 0.000 0.978 105 D CA 1.151 55.047 54.000 -0.173 0.000 0.833 105 D CB -0.214 40.548 40.800 -0.065 0.000 0.961 105 D HN 0.394 nan 8.370 nan 0.000 0.470 106 K N 0.375 120.720 120.400 -0.091 0.000 2.057 106 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 106 K C 2.097 178.618 176.600 -0.131 0.000 1.050 106 K CA 0.657 56.908 56.287 -0.061 0.000 0.935 106 K CB -0.279 32.248 32.500 0.046 0.000 0.715 106 K HN 0.109 nan 8.250 nan 0.000 0.439 107 F N 2.458 122.249 119.950 -0.264 0.000 2.171 107 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 107 F C 1.960 177.451 175.800 -0.514 0.000 1.090 107 F CA 1.425 59.146 58.000 -0.466 0.000 1.293 107 F CB -0.040 38.674 39.000 -0.477 0.000 1.013 107 F HN -0.173 nan 8.300 nan 0.000 0.486 108 K N 0.447 120.235 120.400 -1.020 0.000 1.991 108 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 108 K C 2.073 178.270 176.600 -0.671 0.000 1.049 108 K CA 2.217 57.792 56.287 -1.187 0.000 0.932 108 K CB -0.294 31.508 32.500 -1.163 0.000 0.717 108 K HN 0.389 nan 8.250 nan 0.000 0.441 109 E N 0.475 120.401 120.200 -0.457 0.000 2.070 109 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 109 E C 2.015 178.476 176.600 -0.232 0.000 1.004 109 E CA 1.527 57.768 56.400 -0.265 0.000 0.805 109 E CB -0.016 29.572 29.700 -0.187 0.000 0.744 109 E HN 0.228 nan 8.360 nan 0.000 0.451 110 K N 0.338 120.568 120.400 -0.283 0.000 2.032 110 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 110 K C 2.161 178.616 176.600 -0.241 0.000 1.048 110 K CA 1.018 57.171 56.287 -0.222 0.000 0.927 110 K CB -0.189 32.184 32.500 -0.213 0.000 0.712 110 K HN 0.020 nan 8.250 nan 0.000 0.441 111 L N 1.015 121.993 121.223 -0.408 0.000 2.156 111 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 111 L C 1.933 178.724 176.870 -0.132 0.000 1.095 111 L CA 1.844 56.521 54.840 -0.273 0.000 0.770 111 L CB -0.553 41.275 42.059 -0.385 0.000 0.914 111 L HN 0.116 nan 8.230 nan 0.000 0.439 112 T N -0.373 114.127 114.554 -0.091 0.000 2.777 112 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 112 T C 1.903 176.559 174.700 -0.073 0.000 1.040 112 T CA 1.216 63.298 62.100 -0.029 0.000 1.141 112 T CB -0.366 68.512 68.868 0.017 0.000 0.868 112 T HN 0.488 nan 8.240 nan 0.000 0.444 113 A N 1.409 124.178 122.820 -0.084 0.000 1.902 113 A HA 0.184 4.503 4.320 -0.000 0.000 0.217 113 A C 2.610 180.164 177.584 -0.049 0.000 1.181 113 A CA 1.755 53.755 52.037 -0.063 0.000 0.623 113 A CB -1.021 17.944 19.000 -0.058 0.000 0.818 113 A HN 0.497 nan 8.150 nan 0.000 0.443 114 A N -0.672 122.118 122.820 -0.049 0.000 1.969 114 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 114 A C 2.396 179.963 177.584 -0.029 0.000 1.169 114 A CA 1.942 53.967 52.037 -0.019 0.000 0.635 114 A CB -0.616 18.387 19.000 0.006 0.000 0.810 114 A HN 0.451 nan 8.150 nan 0.000 0.445 115 S N -0.516 115.143 115.700 -0.067 0.000 2.377 115 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 115 S C 1.769 176.314 174.600 -0.090 0.000 1.030 115 S CA 1.222 59.363 58.200 -0.098 0.000 0.970 115 S CB -0.286 62.815 63.200 -0.164 0.000 0.830 115 S HN 0.308 nan 8.310 nan 0.000 0.473 116 V N 1.792 121.655 119.914 -0.085 0.000 2.809 116 V HA -0.048 4.072 4.120 -0.000 0.000 0.256 116 V C 2.393 178.459 176.094 -0.047 0.000 1.080 116 V CA 1.650 63.905 62.300 -0.075 0.000 1.102 116 V CB -1.140 30.641 31.823 -0.071 0.000 0.705 116 V HN 0.593 nan 8.190 nan 0.000 0.475 117 G N 0.326 109.104 108.800 -0.037 0.000 2.650 117 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.214 117 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.214 117 G C 0.832 175.723 174.900 -0.015 0.000 1.136 117 G CA 0.717 45.804 45.100 -0.020 0.000 0.789 117 G HN 0.548 nan 8.290 nan 0.000 0.536 118 V N -0.854 119.047 119.914 -0.021 0.000 2.521 118 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 118 V C -0.513 175.559 176.094 -0.036 0.000 1.034 118 V CA -0.816 61.471 62.300 -0.021 0.000 1.045 118 V CB 0.841 32.650 31.823 -0.023 0.000 0.974 118 V HN 0.292 nan 8.190 nan 0.000 0.480 119 Q N 5.021 124.799 119.800 -0.036 0.000 2.360 119 Q HA 0.639 4.979 4.340 -0.000 0.000 0.254 119 Q C 0.684 176.638 176.000 -0.077 0.000 0.975 119 Q CA 0.360 56.137 55.803 -0.044 0.000 0.912 119 Q CB 1.293 30.012 28.738 -0.030 0.000 1.212 119 Q HN 1.510 nan 8.270 nan 0.000 0.452 120 G N 1.727 110.463 108.800 -0.105 0.000 2.482 120 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 120 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 120 G C -0.642 174.090 174.900 -0.279 0.000 1.271 120 G CA -0.785 44.211 45.100 -0.175 0.000 0.944 120 G HN 0.495 nan 8.290 nan 0.000 0.568 121 S N 0.558 115.971 115.700 -0.478 0.000 2.545 121 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 121 S C 0.727 174.984 174.600 -0.572 0.000 1.299 121 S CA 0.789 58.438 58.200 -0.918 0.000 1.048 121 S CB 1.058 63.142 63.200 -1.859 0.000 0.938 121 S HN 2.108 nan 8.310 nan 0.000 0.496 122 G N 0.972 109.522 108.800 -0.416 0.000 2.428 122 G HA2 0.529 4.489 3.960 -0.000 0.000 0.304 122 G HA3 0.529 4.489 3.960 -0.000 0.000 0.304 122 G C -2.581 172.339 174.900 0.033 0.000 1.303 122 G CA -0.875 44.248 45.100 0.039 0.000 0.825 122 G HN 0.561 nan 8.290 nan 0.000 0.484 123 W N -0.680 120.648 121.300 0.046 0.000 3.022 123 W HA 0.640 5.300 4.660 -0.000 0.000 0.335 123 W C 0.239 176.650 176.519 -0.181 0.000 1.133 123 W CA -0.353 56.897 57.345 -0.158 0.000 1.219 123 W CB 2.573 31.929 29.460 -0.174 0.000 1.409 123 W HN 0.869 nan 8.180 nan 0.000 0.507 124 G N 1.215 109.926 108.800 -0.149 0.000 2.379 124 G HA2 0.647 4.607 3.960 -0.000 0.000 0.327 124 G HA3 0.647 4.607 3.960 -0.000 0.000 0.327 124 G C -2.017 172.764 174.900 -0.197 0.000 1.145 124 G CA -0.446 44.604 45.100 -0.083 0.000 0.905 124 G HN 0.463 nan 8.290 nan 0.000 0.466 125 W N 0.840 122.208 121.300 0.113 0.000 3.033 125 W HA 0.561 5.221 4.660 -0.000 0.000 0.336 125 W C -0.890 175.725 176.519 0.159 0.000 1.173 125 W CA -0.945 56.478 57.345 0.130 0.000 1.185 125 W CB 2.529 32.051 29.460 0.103 0.000 1.425 125 W HN 0.455 nan 8.180 nan 0.000 0.536 126 L N 2.751 124.294 121.223 0.533 0.000 2.343 126 L HA 0.933 5.273 4.340 -0.000 0.000 0.278 126 L C -0.236 176.909 176.870 0.457 0.000 0.996 126 L CA -0.073 55.053 54.840 0.476 0.000 0.831 126 L CB 0.730 43.107 42.059 0.530 0.000 1.232 126 L HN 0.473 nan 8.230 nan 0.000 0.413 127 G N 3.020 112.058 108.800 0.397 0.000 3.140 127 G HA2 0.565 4.525 3.960 -0.000 0.000 0.271 127 G HA3 0.565 4.525 3.960 -0.000 0.000 0.271 127 G C -1.889 173.259 174.900 0.413 0.000 1.370 127 G CA -0.546 44.750 45.100 0.326 0.000 1.014 127 G HN 0.428 nan 8.290 nan 0.000 0.541 128 F N 0.938 120.986 119.950 0.164 0.000 2.507 128 F HA 0.485 5.012 4.527 -0.000 0.000 0.328 128 F C -0.296 175.552 175.800 0.079 0.000 1.136 128 F CA -1.370 56.723 58.000 0.155 0.000 0.930 128 F CB 2.010 41.076 39.000 0.110 0.000 1.166 128 F HN 0.314 nan 8.300 nan 0.000 0.436 129 N N 5.773 124.225 118.700 -0.412 0.000 2.415 129 N HA 0.081 4.821 4.740 -0.000 0.000 0.250 129 N C 0.850 175.967 175.510 -0.655 0.000 1.127 129 N CA 0.324 53.141 53.050 -0.390 0.000 0.945 129 N CB 0.825 39.113 38.487 -0.331 0.000 1.196 129 N HN 0.790 nan 8.380 nan 0.000 0.499 130 K N 1.968 122.186 120.400 -0.305 0.000 2.147 130 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 130 K C 1.431 177.923 176.600 -0.181 0.000 1.049 130 K CA 1.047 57.251 56.287 -0.138 0.000 0.936 130 K CB 0.184 32.706 32.500 0.037 0.000 0.722 130 K HN 0.623 nan 8.250 nan 0.000 0.446 131 E N 0.775 120.858 120.200 -0.195 0.000 2.017 131 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 131 E C 1.561 178.020 176.600 -0.234 0.000 0.997 131 E CA 1.212 57.511 56.400 -0.168 0.000 0.804 131 E CB 0.138 29.756 29.700 -0.138 0.000 0.757 131 E HN 0.220 nan 8.360 nan 0.000 0.448 132 R N -0.697 119.570 120.500 -0.389 0.000 2.310 132 R HA 0.091 4.431 4.340 -0.000 0.000 0.202 132 R C 0.869 176.826 176.300 -0.572 0.000 0.933 132 R CA 0.501 56.296 56.100 -0.508 0.000 1.054 132 R CB 0.349 30.203 30.300 -0.744 0.000 0.985 132 R HN 0.340 nan 8.270 nan 0.000 0.489 133 G N 2.845 111.307 108.800 -0.564 0.000 2.314 133 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 133 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 133 G C -0.223 174.448 174.900 -0.382 0.000 1.059 133 G CA 0.921 45.766 45.100 -0.426 0.000 0.982 133 G HN 0.746 nan 8.290 nan 0.000 0.505 134 H N -3.042 115.637 119.070 -0.652 0.000 2.981 134 H HA 0.605 5.161 4.556 -0.000 0.000 0.327 134 H C -0.429 174.757 175.328 -0.237 0.000 1.342 134 H CA -1.528 54.359 56.048 -0.268 0.000 1.123 134 H CB 0.991 30.668 29.762 -0.142 0.000 1.851 134 H HN 0.137 nan 8.280 nan 0.000 0.531 135 L N 1.102 122.520 121.223 0.325 0.000 2.417 135 L HA 0.269 4.609 4.340 -0.000 0.000 0.268 135 L C 0.001 177.072 176.870 0.334 0.000 1.158 135 L CA 0.101 55.195 54.840 0.423 0.000 0.819 135 L CB 1.044 43.436 42.059 0.556 0.000 1.112 135 L HN 0.600 nan 8.230 nan 0.000 0.458 136 Q N 2.209 122.282 119.800 0.455 0.000 2.295 136 Q HA 0.488 4.828 4.340 -0.000 0.000 0.268 136 Q C -1.475 174.779 176.000 0.423 0.000 1.010 136 Q CA -0.494 55.547 55.803 0.396 0.000 0.856 136 Q CB 2.290 31.180 28.738 0.254 0.000 1.349 136 Q HN 0.521 nan 8.270 nan 0.000 0.412 137 I N 2.402 123.220 120.570 0.414 0.000 2.440 137 I HA 0.765 4.935 4.170 -0.000 0.000 0.294 137 I C -0.132 176.124 176.117 0.232 0.000 0.995 137 I CA -0.392 61.084 61.300 0.293 0.000 1.306 137 I CB 1.625 39.731 38.000 0.176 0.000 1.407 137 I HN 0.717 nan 8.210 nan 0.000 0.501 138 A N 4.435 127.402 122.820 0.245 0.000 2.566 138 A HA 0.946 5.266 4.320 -0.000 0.000 0.292 138 A C -1.371 176.369 177.584 0.260 0.000 1.112 138 A CA -0.595 51.573 52.037 0.218 0.000 0.707 138 A CB 1.753 20.869 19.000 0.193 0.000 1.302 138 A HN 0.769 nan 8.150 nan 0.000 0.409 139 A N -0.415 122.534 122.820 0.216 0.000 2.401 139 A HA 0.721 5.041 4.320 -0.000 0.000 0.310 139 A C -0.785 176.946 177.584 0.245 0.000 1.075 139 A CA -0.446 51.725 52.037 0.223 0.000 0.746 139 A CB 1.016 20.091 19.000 0.126 0.000 1.277 139 A HN 1.423 nan 8.150 nan 0.000 0.425 140 C N 2.595 122.082 119.300 0.311 0.000 2.535 140 C HA 0.701 5.161 4.460 -0.000 0.000 0.319 140 C C -2.634 172.519 174.990 0.272 0.000 1.171 140 C CA -1.003 58.184 59.018 0.283 0.000 1.394 140 C CB 1.871 29.816 27.740 0.340 0.000 1.990 140 C HN 0.738 nan 8.230 nan 0.000 0.466 141 P HA 0.161 nan 4.420 nan 0.000 0.275 141 P C 0.155 177.605 177.300 0.251 0.000 1.227 141 P CA 0.710 63.902 63.100 0.153 0.000 0.781 141 P CB 0.638 32.396 31.700 0.097 0.000 0.906 142 N N 2.187 121.012 118.700 0.208 0.000 1.276 142 N HA -0.243 4.497 4.740 -0.000 0.000 0.137 142 N C 0.616 176.667 175.510 0.901 0.000 0.642 142 N CA 1.244 54.566 53.050 0.452 0.000 0.986 142 N CB -1.283 37.482 38.487 0.463 0.000 1.277 142 N HN 0.587 nan 8.380 nan 0.000 0.495 143 Q N 1.825 122.035 119.800 0.684 0.000 2.186 143 Q HA 0.239 4.579 4.340 -0.000 0.000 0.241 143 Q C -1.005 175.066 176.000 0.119 0.000 0.849 143 Q CA 0.007 55.997 55.803 0.312 0.000 1.053 143 Q CB -0.192 28.433 28.738 -0.188 0.000 1.146 143 Q HN 0.390 nan 8.270 nan 0.000 0.475 144 D N 3.779 124.296 120.400 0.194 0.000 2.382 144 D HA 0.061 4.701 4.640 -0.000 0.000 0.259 144 D C -2.132 174.146 176.300 -0.037 0.000 1.224 144 D CA -1.035 53.012 54.000 0.079 0.000 0.894 144 D CB 0.799 41.664 40.800 0.108 0.000 1.127 144 D HN 0.098 nan 8.370 nan 0.000 0.487 145 P HA -0.031 nan 4.420 nan 0.000 0.271 145 P C 0.877 177.969 177.300 -0.347 0.000 1.216 145 P CA -0.628 62.291 63.100 -0.302 0.000 0.776 145 P CB 1.239 32.769 31.700 -0.284 0.000 0.881 146 L N 3.697 124.540 121.223 -0.634 0.000 1.951 146 L HA -0.248 4.092 4.340 -0.000 0.000 0.222 146 L C 2.711 179.363 176.870 -0.364 0.000 1.078 146 L CA 2.179 56.633 54.840 -0.643 0.000 0.778 146 L CB -1.390 39.969 42.059 -1.166 0.000 0.893 146 L HN 0.461 nan 8.230 nan 0.000 0.436 147 Q N -1.218 118.372 119.800 -0.350 0.000 2.050 147 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 147 Q C 1.964 177.873 176.000 -0.151 0.000 0.980 147 Q CA 1.586 57.262 55.803 -0.212 0.000 0.840 147 Q CB -0.517 28.107 28.738 -0.191 0.000 0.898 147 Q HN 0.714 nan 8.270 nan 0.000 0.424 148 G N -0.668 108.038 108.800 -0.157 0.000 2.470 148 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 148 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 148 G C 1.276 176.127 174.900 -0.082 0.000 1.121 148 G CA 1.438 46.473 45.100 -0.109 0.000 0.766 148 G HN 0.540 nan 8.290 nan 0.000 0.553 149 T N -4.924 109.576 114.554 -0.089 0.000 2.985 149 T HA 0.225 4.575 4.350 -0.000 0.000 0.254 149 T C 1.649 176.322 174.700 -0.046 0.000 1.021 149 T CA 1.073 63.141 62.100 -0.053 0.000 0.957 149 T CB 0.648 69.495 68.868 -0.036 0.000 1.047 149 T HN 0.037 nan 8.240 nan 0.000 0.511 150 T N -0.380 114.133 114.554 -0.068 0.000 2.992 150 T HA 0.504 4.854 4.350 -0.000 0.000 0.255 150 T C 1.659 176.329 174.700 -0.051 0.000 0.938 150 T CA 0.308 62.379 62.100 -0.049 0.000 0.895 150 T CB 0.507 69.345 68.868 -0.050 0.000 1.221 150 T HN 0.600 nan 8.240 nan 0.000 0.512 151 G N 1.872 110.630 108.800 -0.070 0.000 2.268 151 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.240 151 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.240 151 G C 0.074 174.939 174.900 -0.059 0.000 1.010 151 G CA -0.107 44.957 45.100 -0.060 0.000 0.618 151 G HN 0.503 nan 8.290 nan 0.000 0.516 152 L N 1.240 122.425 121.223 -0.063 0.000 2.416 152 L HA 0.465 4.805 4.340 -0.000 0.000 0.272 152 L C 0.567 177.398 176.870 -0.066 0.000 1.161 152 L CA -0.662 54.156 54.840 -0.036 0.000 0.845 152 L CB 0.622 42.675 42.059 -0.010 0.000 1.119 152 L HN 0.073 nan 8.230 nan 0.000 0.464 153 I N 5.327 125.905 120.570 0.012 0.000 2.325 153 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 153 I C -1.875 174.244 176.117 0.003 0.000 1.019 153 I CA -2.003 59.291 61.300 -0.010 0.000 1.302 153 I CB 0.593 38.626 38.000 0.054 0.000 1.401 153 I HN 0.358 nan 8.210 nan 0.000 0.485 154 P HA 0.115 nan 4.420 nan 0.000 0.271 154 P C -0.014 177.364 177.300 0.131 0.000 1.216 154 P CA 0.120 63.157 63.100 -0.104 0.000 0.771 154 P CB 1.328 32.709 31.700 -0.533 0.000 0.864 155 L N 2.094 123.495 121.223 0.297 0.000 2.586 155 L HA 0.320 4.660 4.340 -0.000 0.000 0.204 155 L C 0.659 177.730 176.870 0.333 0.000 1.053 155 L CA 0.193 55.213 54.840 0.301 0.000 0.856 155 L CB 0.011 42.271 42.059 0.335 0.000 1.192 155 L HN 0.241 nan 8.230 nan 0.000 0.484 156 L N 0.943 122.415 121.223 0.415 0.000 2.441 156 L HA 0.775 5.115 4.340 -0.000 0.000 0.270 156 L C -0.469 176.543 176.870 0.237 0.000 0.973 156 L CA -0.231 54.789 54.840 0.300 0.000 0.842 156 L CB 1.452 43.675 42.059 0.273 0.000 1.239 156 L HN -0.024 nan 8.230 nan 0.000 0.406 157 G N 5.194 113.978 108.800 -0.027 0.000 2.417 157 G HA2 0.709 4.669 3.960 -0.000 0.000 0.334 157 G HA3 0.709 4.669 3.960 -0.000 0.000 0.334 157 G C -1.065 173.637 174.900 -0.330 0.000 1.150 157 G CA -0.525 44.108 45.100 -0.777 0.000 0.923 157 G HN 0.567 nan 8.290 nan 0.000 0.485 158 I N 1.723 121.987 120.570 -0.509 0.000 2.517 158 I HA 0.132 4.301 4.170 -0.000 0.000 0.280 158 I C -1.065 174.562 176.117 -0.816 0.000 1.061 158 I CA -0.772 60.236 61.300 -0.487 0.000 1.091 158 I CB 1.958 39.711 38.000 -0.412 0.000 1.205 158 I HN 0.336 nan 8.210 nan 0.000 0.459 159 D N 5.902 125.409 120.400 -1.488 0.000 2.382 159 D HA 0.089 4.729 4.640 -0.000 0.000 0.259 159 D C 0.748 176.667 176.300 -0.635 0.000 1.224 159 D CA 0.177 53.087 54.000 -1.818 0.000 0.894 159 D CB 1.432 41.065 40.800 -1.945 0.000 1.127 159 D HN 0.384 nan 8.370 nan 0.000 0.487 160 V N 1.771 121.393 119.914 -0.486 0.000 3.121 160 V HA 0.354 4.474 4.120 -0.000 0.000 0.344 160 V C 0.222 176.323 176.094 0.011 0.000 1.390 160 V CA -1.027 61.222 62.300 -0.085 0.000 1.177 160 V CB -1.016 30.750 31.823 -0.096 0.000 1.163 160 V HN 0.264 nan 8.190 nan 0.000 0.484 161 W N 1.554 122.582 121.300 -0.455 0.000 2.190 161 W HA 0.358 5.018 4.660 -0.000 0.000 0.330 161 W C 1.565 177.744 176.519 -0.568 0.000 1.299 161 W CA 0.108 57.143 57.345 -0.517 0.000 1.215 161 W CB 0.610 29.533 29.460 -0.896 0.000 1.147 161 W HN 0.250 nan 8.180 nan 0.000 0.563 162 E N 0.605 120.625 120.200 -0.301 0.000 2.171 162 E HA -0.301 4.049 4.350 -0.000 0.000 0.197 162 E C 1.895 178.184 176.600 -0.518 0.000 0.997 162 E CA 1.640 57.689 56.400 -0.585 0.000 0.810 162 E CB -0.240 29.205 29.700 -0.425 0.000 0.738 162 E HN 0.625 nan 8.360 nan 0.000 0.467 163 H N -1.174 117.791 119.070 -0.175 0.000 2.561 163 H HA 0.186 4.742 4.556 -0.000 0.000 0.278 163 H C 1.393 176.528 175.328 -0.321 0.000 1.014 163 H CA 0.729 56.660 56.048 -0.195 0.000 1.211 163 H CB 0.126 29.820 29.762 -0.113 0.000 1.365 163 H HN 0.096 nan 8.280 nan 0.000 0.594 164 A N 0.224 122.832 122.820 -0.353 0.000 2.308 164 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 164 A C 0.981 178.427 177.584 -0.229 0.000 1.216 164 A CA 0.112 52.025 52.037 -0.206 0.000 0.864 164 A CB -0.374 18.559 19.000 -0.112 0.000 0.902 164 A HN 0.724 nan 8.150 nan 0.000 0.499 165 Y N -7.565 112.532 120.300 -0.338 0.000 2.493 165 Y HA 0.205 4.755 4.550 -0.000 0.000 0.295 165 Y C 1.412 177.290 175.900 -0.036 0.000 0.999 165 Y CA -0.246 57.667 58.100 -0.312 0.000 1.010 165 Y CB -0.273 37.660 38.460 -0.878 0.000 1.402 165 Y HN -0.054 nan 8.280 nan 0.000 0.586 166 Y N 2.315 122.287 120.300 -0.547 0.000 2.102 166 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 166 Y C 2.099 177.935 175.900 -0.106 0.000 1.178 166 Y CA 2.752 60.673 58.100 -0.299 0.000 1.146 166 Y CB -0.318 37.928 38.460 -0.357 0.000 0.968 166 Y HN 0.266 nan 8.280 nan 0.000 0.504 167 L N -0.263 120.966 121.223 0.009 0.000 2.349 167 L HA -0.252 4.088 4.340 -0.000 0.000 0.220 167 L C 2.316 179.126 176.870 -0.100 0.000 1.130 167 L CA 1.720 56.547 54.840 -0.022 0.000 0.791 167 L CB -0.328 41.732 42.059 0.001 0.000 0.918 167 L HN 0.422 nan 8.230 nan 0.000 0.444 168 Q N -1.403 118.316 119.800 -0.136 0.000 2.622 168 Q HA -0.028 4.312 4.340 -0.000 0.000 0.208 168 Q C 1.441 177.207 176.000 -0.392 0.000 0.911 168 Q CA 0.129 55.762 55.803 -0.284 0.000 0.893 168 Q CB 0.095 28.617 28.738 -0.360 0.000 1.124 168 Q HN 0.394 nan 8.270 nan 0.000 0.634 169 Y N 1.017 121.322 120.300 0.008 0.000 2.466 169 Y HA 0.202 4.752 4.550 -0.000 0.000 0.272 169 Y C 0.476 176.326 175.900 -0.083 0.000 1.169 169 Y CA -0.127 57.986 58.100 0.022 0.000 1.285 169 Y CB 0.435 38.971 38.460 0.126 0.000 1.078 169 Y HN 0.102 nan 8.280 nan 0.000 0.523 170 K N 0.381 120.633 120.400 -0.247 0.000 1.867 170 K HA -0.336 3.984 4.320 -0.000 0.000 0.140 170 K C 0.927 177.237 176.600 -0.483 0.000 1.408 170 K CA 1.881 57.709 56.287 -0.764 0.000 0.461 170 K CB -1.351 30.889 32.500 -0.433 0.000 0.594 170 K HN 0.477 nan 8.250 nan 0.000 0.888 171 N N 0.846 119.432 118.700 -0.190 0.000 2.521 171 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 171 N C -0.055 175.568 175.510 0.187 0.000 1.146 171 N CA 0.856 54.016 53.050 0.184 0.000 0.893 171 N CB 0.107 38.702 38.487 0.180 0.000 0.975 171 N HN 0.156 nan 8.380 nan 0.000 0.451 172 V N 2.069 122.065 119.914 0.136 0.000 2.153 172 V HA 0.160 4.280 4.120 -0.000 0.000 0.250 172 V C 1.805 177.904 176.094 0.009 0.000 1.334 172 V CA -0.407 61.944 62.300 0.085 0.000 1.249 172 V CB -0.056 31.817 31.823 0.084 0.000 1.371 172 V HN 0.232 nan 8.190 nan 0.000 0.498 173 R N 4.040 124.483 120.500 -0.095 0.000 2.105 173 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 173 R C -0.644 175.479 176.300 -0.294 0.000 1.135 173 R CA 1.685 57.525 56.100 -0.434 0.000 0.967 173 R CB -0.639 29.417 30.300 -0.405 0.000 0.861 173 R HN 0.496 nan 8.270 nan 0.000 0.442 174 P HA -0.069 nan 4.420 nan 0.000 0.222 174 P C 0.052 177.257 177.300 -0.159 0.000 1.147 174 P CA 1.135 64.152 63.100 -0.138 0.000 0.790 174 P CB 0.038 31.694 31.700 -0.074 0.000 0.780 175 D N -2.246 118.049 120.400 -0.175 0.000 2.234 175 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 175 D C 1.714 177.647 176.300 -0.611 0.000 0.962 175 D CA 0.834 54.706 54.000 -0.214 0.000 0.855 175 D CB -0.764 40.034 40.800 -0.002 0.000 0.951 175 D HN 0.278 nan 8.370 nan 0.000 0.500 176 Y N 0.729 120.462 120.300 -0.945 0.000 2.220 176 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 176 Y C 1.894 177.451 175.900 -0.572 0.000 1.129 176 Y CA 0.986 58.435 58.100 -1.084 0.000 1.161 176 Y CB -0.100 37.894 38.460 -0.777 0.000 0.997 176 Y HN -0.145 nan 8.280 nan 0.000 0.522 177 L N 0.745 121.603 121.223 -0.609 0.000 2.201 177 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 177 L C 2.370 179.037 176.870 -0.338 0.000 1.105 177 L CA 1.360 55.843 54.840 -0.595 0.000 0.775 177 L CB -0.393 41.453 42.059 -0.356 0.000 0.913 177 L HN 0.129 nan 8.230 nan 0.000 0.440 178 K N 0.440 120.740 120.400 -0.167 0.000 2.062 178 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 178 K C 2.022 178.645 176.600 0.038 0.000 1.051 178 K CA 1.583 57.906 56.287 0.061 0.000 0.941 178 K CB -0.323 32.185 32.500 0.013 0.000 0.719 178 K HN 0.166 nan 8.250 nan 0.000 0.440 179 A N 0.721 123.466 122.820 -0.126 0.000 1.930 179 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 179 A C 2.293 179.749 177.584 -0.213 0.000 1.175 179 A CA 1.415 53.422 52.037 -0.049 0.000 0.627 179 A CB -0.681 18.384 19.000 0.108 0.000 0.815 179 A HN 0.432 nan 8.150 nan 0.000 0.443 180 I N -1.519 118.795 120.570 -0.427 0.000 2.530 180 I HA -0.267 3.903 4.170 -0.000 0.000 0.257 180 I C 1.912 177.722 176.117 -0.513 0.000 1.179 180 I CA 1.098 62.078 61.300 -0.534 0.000 1.440 180 I CB -0.096 37.418 38.000 -0.809 0.000 1.087 180 I HN 0.609 nan 8.210 nan 0.000 0.440 181 W N 0.757 121.949 121.300 -0.180 0.000 2.421 181 W HA -0.152 4.508 4.660 0.000 0.000 0.270 181 W C 2.221 178.699 176.519 -0.068 0.000 1.233 181 W CA 0.426 57.740 57.345 -0.052 0.000 1.226 181 W CB -0.588 28.899 29.460 0.044 0.000 1.121 181 W HN 0.165 nan 8.180 nan 0.000 0.579 182 N N 0.157 118.801 118.700 -0.093 0.000 2.396 182 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 182 N C 1.357 176.748 175.510 -0.198 0.000 1.028 182 N CA 1.667 54.578 53.050 -0.231 0.000 0.893 182 N CB -0.289 37.729 38.487 -0.782 0.000 0.967 182 N HN 0.212 nan 8.380 nan 0.000 0.440 183 V N -1.316 118.460 119.914 -0.229 0.000 3.121 183 V HA 0.394 4.513 4.120 -0.000 0.000 0.344 183 V C 0.499 176.456 176.094 -0.229 0.000 1.390 183 V CA -0.385 61.811 62.300 -0.174 0.000 1.177 183 V CB -0.529 31.209 31.823 -0.141 0.000 1.163 183 V HN -0.039 nan 8.190 nan 0.000 0.484 184 I N 2.639 123.043 120.570 -0.276 0.000 2.379 184 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 184 I C 0.497 176.291 176.117 -0.538 0.000 1.063 184 I CA 0.073 61.072 61.300 -0.502 0.000 1.351 184 I CB 0.526 38.052 38.000 -0.789 0.000 1.410 184 I HN 0.164 nan 8.210 nan 0.000 0.505 185 N N 6.789 125.272 118.700 -0.361 0.000 2.549 185 N HA 0.004 4.744 4.740 -0.000 0.000 0.267 185 N C 0.504 175.917 175.510 -0.161 0.000 1.182 185 N CA 0.067 53.014 53.050 -0.171 0.000 1.019 185 N CB 0.092 38.550 38.487 -0.049 0.000 1.380 185 N HN 0.484 nan 8.380 nan 0.000 0.505 186 W N 1.107 122.454 121.300 0.078 0.000 2.525 186 W HA -0.032 4.628 4.660 -0.000 0.000 0.259 186 W C 2.008 178.560 176.519 0.055 0.000 1.253 186 W CA -0.071 57.319 57.345 0.075 0.000 1.262 186 W CB 0.275 29.768 29.460 0.054 0.000 1.122 186 W HN 0.558 nan 8.180 nan 0.000 0.607 187 E N 0.762 121.096 120.200 0.223 0.000 2.072 187 E HA -0.239 4.111 4.350 -0.000 0.000 0.190 187 E C 2.119 178.799 176.600 0.133 0.000 0.982 187 E CA 1.064 57.557 56.400 0.155 0.000 0.803 187 E CB -0.402 29.365 29.700 0.111 0.000 0.755 187 E HN 0.238 nan 8.360 nan 0.000 0.453 188 N N 0.653 119.419 118.700 0.111 0.000 2.171 188 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 188 N C 2.201 177.788 175.510 0.129 0.000 1.021 188 N CA 1.832 54.942 53.050 0.100 0.000 0.854 188 N CB 0.059 38.593 38.487 0.077 0.000 0.994 188 N HN 0.211 nan 8.380 nan 0.000 0.426 189 V N -0.739 119.269 119.914 0.156 0.000 2.515 189 V HA -0.069 4.051 4.120 -0.000 0.000 0.250 189 V C 2.203 178.441 176.094 0.242 0.000 1.058 189 V CA 1.936 64.365 62.300 0.215 0.000 1.064 189 V CB -1.246 30.741 31.823 0.273 0.000 0.675 189 V HN 0.159 nan 8.190 nan 0.000 0.461 190 T N 0.599 115.292 114.554 0.231 0.000 2.708 190 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 190 T C 1.803 176.619 174.700 0.194 0.000 1.037 190 T CA 2.259 64.474 62.100 0.192 0.000 1.146 190 T CB -0.341 68.616 68.868 0.148 0.000 0.865 190 T HN 0.713 nan 8.240 nan 0.000 0.435 191 E N 0.820 121.106 120.200 0.144 0.000 2.038 191 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 191 E C 2.567 179.223 176.600 0.094 0.000 1.000 191 E CA 0.929 57.390 56.400 0.102 0.000 0.803 191 E CB -0.146 29.603 29.700 0.081 0.000 0.750 191 E HN 0.385 nan 8.360 nan 0.000 0.448 192 R N -0.206 120.363 120.500 0.116 0.000 2.159 192 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 192 R C 2.265 178.619 176.300 0.089 0.000 1.131 192 R CA 1.381 57.541 56.100 0.099 0.000 0.982 192 R CB -0.344 30.035 30.300 0.132 0.000 0.868 192 R HN 0.350 nan 8.270 nan 0.000 0.453 193 Y N 0.493 120.785 120.300 -0.013 0.000 2.206 193 Y HA -0.146 4.404 4.550 -0.000 0.000 0.292 193 Y C 2.280 178.061 175.900 -0.199 0.000 1.123 193 Y CA 1.200 59.235 58.100 -0.108 0.000 1.142 193 Y CB -0.067 38.368 38.460 -0.042 0.000 1.006 193 Y HN -0.162 nan 8.280 nan 0.000 0.518 194 M N 0.907 120.477 119.600 -0.050 0.000 2.202 194 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 194 M C 2.189 178.373 176.300 -0.194 0.000 1.063 194 M CA 1.708 56.924 55.300 -0.141 0.000 1.097 194 M CB -0.882 31.733 32.600 0.024 0.000 1.382 194 M HN 0.435 nan 8.290 nan 0.000 0.413 195 A N -1.946 120.792 122.820 -0.137 0.000 2.121 195 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 195 A C 2.260 179.745 177.584 -0.165 0.000 1.154 195 A CA 1.450 53.420 52.037 -0.112 0.000 0.679 195 A CB -1.091 17.875 19.000 -0.055 0.000 0.795 195 A HN 0.608 nan 8.150 nan 0.000 0.458 196 C N -0.919 118.197 119.300 -0.306 0.000 2.485 196 C HA 0.096 4.556 4.460 -0.000 0.000 0.277 196 C C 2.358 177.130 174.990 -0.364 0.000 1.376 196 C CA 0.736 59.540 59.018 -0.356 0.000 1.759 196 C CB -0.715 26.623 27.740 -0.669 0.000 1.970 196 C HN 0.572 nan 8.230 nan 0.000 0.509 197 K N 1.330 121.456 120.400 -0.457 0.000 2.426 197 K HA -0.000 4.320 4.320 -0.000 0.000 0.193 197 K C 0.983 177.495 176.600 -0.147 0.000 1.028 197 K CA 0.145 56.250 56.287 -0.304 0.000 1.047 197 K CB 0.124 32.402 32.500 -0.370 0.000 0.821 197 K HN 0.667 nan 8.250 nan 0.000 0.513 198 K N 0.000 120.323 120.400 -0.128 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 198 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543