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 1n0n_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKV 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 0.000 176.465 176.600 -0.226 0.000 0.988 1 K CA 0.000 56.185 56.287 -0.171 0.000 0.838 1 K CB 0.000 32.458 32.500 -0.069 0.000 1.064 2 H N 1.094 120.170 119.070 0.010 0.000 2.511 2 H HA 0.369 4.925 4.556 0.000 0.000 0.346 2 H C -0.384 174.915 175.328 -0.048 0.000 1.128 2 H CA -0.161 55.897 56.048 0.017 0.000 1.342 2 H CB 1.906 31.659 29.762 -0.015 0.000 1.470 2 H HN 0.453 nan 8.280 nan 0.000 0.546 3 S N 1.391 117.154 115.700 0.106 0.000 2.570 3 S HA 0.214 4.684 4.470 -0.000 0.000 0.286 3 S C -0.571 174.034 174.600 0.010 0.000 1.099 3 S CA -0.793 57.419 58.200 0.020 0.000 0.913 3 S CB 2.192 65.415 63.200 0.038 0.000 1.085 3 S HN 0.385 nan 8.310 nan 0.000 0.480 4 L N 5.383 126.557 121.223 -0.081 0.000 2.369 4 L HA 0.407 4.747 4.340 -0.000 0.000 0.279 4 L C -2.068 174.814 176.870 0.020 0.000 1.108 4 L CA -1.115 53.638 54.840 -0.145 0.000 0.852 4 L CB 0.019 41.916 42.059 -0.270 0.000 1.169 4 L HN 0.359 nan 8.230 nan 0.000 0.452 5 P HA 0.160 nan 4.420 nan 0.000 0.275 5 P C -1.005 176.401 177.300 0.177 0.000 1.228 5 P CA -0.446 62.760 63.100 0.177 0.000 0.786 5 P CB 0.778 32.636 31.700 0.263 0.000 0.927 6 D N 1.041 121.471 120.400 0.051 0.000 2.368 6 D HA 0.170 4.810 4.640 -0.000 0.000 0.240 6 D C 0.602 176.733 176.300 -0.281 0.000 1.169 6 D CA 0.001 53.952 54.000 -0.082 0.000 0.906 6 D CB 0.540 41.274 40.800 -0.111 0.000 1.187 6 D HN 0.254 nan 8.370 nan 0.000 0.435 7 L N 2.526 123.357 121.223 -0.653 0.000 2.417 7 L HA 0.158 4.498 4.340 -0.000 0.000 0.268 7 L C -1.086 175.371 176.870 -0.689 0.000 1.158 7 L CA -1.329 53.000 54.840 -0.853 0.000 0.819 7 L CB 0.566 41.935 42.059 -1.151 0.000 1.112 7 L HN 0.269 nan 8.230 nan 0.000 0.458 8 P HA 0.016 nan 4.420 nan 0.000 0.249 8 P C -1.091 175.984 177.300 -0.375 0.000 1.241 8 P CA 0.676 63.500 63.100 -0.459 0.000 0.781 8 P CB -0.043 31.521 31.700 -0.227 0.000 1.088 9 Y N -4.042 116.161 120.300 -0.162 0.000 2.725 9 Y HA 0.576 5.126 4.550 -0.000 0.000 0.333 9 Y C -0.577 175.181 175.900 -0.237 0.000 1.242 9 Y CA -1.815 56.197 58.100 -0.148 0.000 1.059 9 Y CB -0.287 38.122 38.460 -0.084 0.000 1.306 9 Y HN -0.403 nan 8.280 nan 0.000 0.454 10 D N 0.222 120.658 120.400 0.058 0.000 2.399 10 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 10 D C 0.391 176.712 176.300 0.035 0.000 1.133 10 D CA 0.349 54.310 54.000 -0.064 0.000 0.890 10 D CB 0.426 41.225 40.800 -0.003 0.000 1.201 10 D HN 0.565 nan 8.370 nan 0.000 0.432 11 Y N 0.481 120.801 120.300 0.033 0.000 2.315 11 Y HA -0.012 4.538 4.550 0.000 0.000 0.288 11 Y C 2.319 178.257 175.900 0.064 0.000 1.154 11 Y CA 1.338 59.462 58.100 0.040 0.000 1.229 11 Y CB -0.204 38.262 38.460 0.010 0.000 0.980 11 Y HN 0.490 nan 8.280 nan 0.000 0.540 12 G N -1.607 107.307 108.800 0.190 0.000 3.337 12 G HA2 0.285 4.245 3.960 -0.000 0.000 0.246 12 G HA3 0.285 4.245 3.960 -0.000 0.000 0.246 12 G C 1.574 176.514 174.900 0.068 0.000 1.131 12 G CA 0.413 45.583 45.100 0.116 0.000 0.773 12 G HN 0.372 nan 8.290 nan 0.000 0.544 13 A N 0.431 123.289 122.820 0.063 0.000 2.067 13 A HA 0.187 4.507 4.320 -0.000 0.000 0.219 13 A C 1.955 179.508 177.584 -0.052 0.000 1.158 13 A CA 0.564 52.601 52.037 -0.001 0.000 0.661 13 A CB -0.139 18.857 19.000 -0.007 0.000 0.801 13 A HN 0.373 nan 8.150 nan 0.000 0.452 14 L N 0.077 121.274 121.223 -0.043 0.000 2.611 14 L HA 0.104 4.444 4.340 -0.000 0.000 0.229 14 L C 0.088 176.994 176.870 0.060 0.000 1.137 14 L CA -0.323 54.511 54.840 -0.010 0.000 0.901 14 L CB -0.283 41.762 42.059 -0.023 0.000 1.098 14 L HN 0.258 nan 8.230 nan 0.000 0.456 15 E N 2.220 122.430 120.200 0.016 0.000 2.415 15 E HA 0.016 4.366 4.350 -0.000 0.000 0.262 15 E C -1.426 175.076 176.600 -0.163 0.000 1.038 15 E CA -0.885 55.492 56.400 -0.039 0.000 0.921 15 E CB 0.857 30.544 29.700 -0.022 0.000 0.950 15 E HN 0.058 nan 8.360 nan 0.000 0.438 16 P HA 0.038 nan 4.420 nan 0.000 0.261 16 P C 0.612 177.812 177.300 -0.168 0.000 1.268 16 P CA 0.362 63.327 63.100 -0.225 0.000 0.833 16 P CB 0.346 31.924 31.700 -0.203 0.000 1.231 17 H N 0.976 120.121 119.070 0.125 0.000 2.319 17 H HA 0.065 4.621 4.556 -0.000 0.000 0.299 17 H C 1.054 176.560 175.328 0.297 0.000 1.092 17 H CA 1.000 57.164 56.048 0.194 0.000 1.302 17 H CB -0.073 29.756 29.762 0.112 0.000 1.373 17 H HN 0.226 nan 8.280 nan 0.000 0.497 18 I N 2.765 123.522 120.570 0.312 0.000 2.468 18 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 18 I C -0.273 175.961 176.117 0.195 0.000 1.039 18 I CA -1.004 60.493 61.300 0.329 0.000 1.074 18 I CB 1.698 39.915 38.000 0.361 0.000 1.228 18 I HN 0.129 nan 8.210 nan 0.000 0.436 19 N N 5.190 123.972 118.700 0.137 0.000 2.444 19 N HA 0.178 4.918 4.740 -0.000 0.000 0.255 19 N C 0.937 176.505 175.510 0.098 0.000 1.255 19 N CA -0.026 53.069 53.050 0.075 0.000 0.933 19 N CB 0.941 39.435 38.487 0.013 0.000 1.143 19 N HN 0.648 nan 8.380 nan 0.000 0.453 20 A N 0.271 123.137 122.820 0.077 0.000 1.940 20 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 20 A C 2.067 179.675 177.584 0.039 0.000 1.176 20 A CA 1.736 53.828 52.037 0.092 0.000 0.631 20 A CB -1.016 18.038 19.000 0.089 0.000 0.814 20 A HN 0.888 nan 8.150 nan 0.000 0.446 21 Q N -0.379 119.430 119.800 0.015 0.000 2.084 21 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 21 Q C 1.978 177.973 176.000 -0.007 0.000 0.978 21 Q CA 1.654 57.445 55.803 -0.019 0.000 0.844 21 Q CB -0.225 28.504 28.738 -0.015 0.000 0.898 21 Q HN 0.721 nan 8.270 nan 0.000 0.426 22 I N 0.266 120.865 120.570 0.048 0.000 2.179 22 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 22 I C 2.377 178.597 176.117 0.172 0.000 1.088 22 I CA 0.822 62.181 61.300 0.097 0.000 1.357 22 I CB -0.256 37.829 38.000 0.143 0.000 1.051 22 I HN 0.358 nan 8.210 nan 0.000 0.409 23 M N -0.031 119.684 119.600 0.191 0.000 2.080 23 M HA -0.274 4.206 4.480 -0.000 0.000 0.260 23 M C 2.334 178.626 176.300 -0.015 0.000 1.068 23 M CA 1.816 57.258 55.300 0.236 0.000 1.109 23 M CB -1.371 31.401 32.600 0.288 0.000 1.342 23 M HN 0.327 nan 8.290 nan 0.000 0.405 24 Q N 0.247 119.831 119.800 -0.359 0.000 2.084 24 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 24 Q C 2.183 177.941 176.000 -0.404 0.000 0.978 24 Q CA 1.390 56.611 55.803 -0.970 0.000 0.844 24 Q CB -0.094 28.141 28.738 -0.839 0.000 0.898 24 Q HN 0.463 nan 8.270 nan 0.000 0.426 25 L N -0.481 120.641 121.223 -0.168 0.000 2.056 25 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 25 L C 2.439 179.322 176.870 0.022 0.000 1.078 25 L CA 1.540 56.331 54.840 -0.082 0.000 0.749 25 L CB -0.292 41.732 42.059 -0.058 0.000 0.901 25 L HN 0.429 nan 8.230 nan 0.000 0.433 26 H N -2.250 116.838 119.070 0.029 0.000 2.353 26 H HA -0.267 4.289 4.556 0.000 0.000 0.300 26 H C 2.209 177.708 175.328 0.285 0.000 1.090 26 H CA 1.755 57.914 56.048 0.186 0.000 1.327 26 H CB 0.325 30.381 29.762 0.490 0.000 1.383 26 H HN 0.436 nan 8.280 nan 0.000 0.508 27 H N -0.327 118.824 119.070 0.135 0.000 2.306 27 H HA -0.042 4.514 4.556 -0.000 0.000 0.307 27 H C 2.481 177.824 175.328 0.025 0.000 1.061 27 H CA 1.912 57.966 56.048 0.010 0.000 1.359 27 H CB -0.243 29.362 29.762 -0.261 0.000 1.407 27 H HN 0.255 nan 8.280 nan 0.000 0.517 28 S N -0.547 115.074 115.700 -0.131 0.000 2.489 28 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 28 S C 1.521 176.019 174.600 -0.170 0.000 0.995 28 S CA 0.484 58.565 58.200 -0.198 0.000 0.934 28 S CB 0.156 63.311 63.200 -0.075 0.000 0.771 28 S HN 0.279 nan 8.310 nan 0.000 0.522 29 K N 0.565 120.883 120.400 -0.138 0.000 2.363 29 K HA 0.358 4.678 4.320 -0.000 0.000 0.215 29 K C 2.149 178.626 176.600 -0.204 0.000 1.179 29 K CA 0.858 57.055 56.287 -0.150 0.000 0.856 29 K CB -0.969 31.453 32.500 -0.131 0.000 1.371 29 K HN 0.248 nan 8.250 nan 0.000 0.455 30 V N 2.159 121.945 119.914 -0.213 0.000 2.237 30 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 30 V C 2.509 178.341 176.094 -0.438 0.000 1.046 30 V CA 2.152 64.213 62.300 -0.398 0.000 1.007 30 V CB -0.656 30.927 31.823 -0.399 0.000 0.638 30 V HN 0.365 nan 8.190 nan 0.000 0.445 31 H N 0.764 119.670 119.070 -0.273 0.000 2.353 31 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 31 H C 2.214 177.470 175.328 -0.121 0.000 1.090 31 H CA 1.799 57.776 56.048 -0.119 0.000 1.327 31 H CB -0.483 29.401 29.762 0.204 0.000 1.383 31 H HN 0.348 nan 8.280 nan 0.000 0.508 32 A N 0.938 123.680 122.820 -0.130 0.000 1.908 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 32 A C 2.755 180.249 177.584 -0.151 0.000 1.181 32 A CA 2.288 54.206 52.037 -0.198 0.000 0.627 32 A CB -1.269 17.603 19.000 -0.213 0.000 0.818 32 A HN 0.573 nan 8.150 nan 0.000 0.445 33 A N -1.383 121.312 122.820 -0.208 0.000 1.902 33 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 33 A C 2.100 179.608 177.584 -0.125 0.000 1.181 33 A CA 1.483 53.399 52.037 -0.201 0.000 0.623 33 A CB -0.871 17.952 19.000 -0.296 0.000 0.818 33 A HN 0.672 nan 8.150 nan 0.000 0.443 34 Y N -0.536 119.727 120.300 -0.063 0.000 2.181 34 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 34 Y C 2.601 178.465 175.900 -0.061 0.000 1.146 34 Y CA 0.917 58.977 58.100 -0.067 0.000 1.164 34 Y CB -0.317 38.094 38.460 -0.082 0.000 0.982 34 Y HN 0.130 nan 8.280 nan 0.000 0.515 35 V N 0.627 120.575 119.914 0.057 0.000 2.255 35 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 35 V C 1.874 177.933 176.094 -0.058 0.000 1.051 35 V CA 2.062 64.280 62.300 -0.137 0.000 1.018 35 V CB -0.602 31.067 31.823 -0.256 0.000 0.641 35 V HN 0.488 nan 8.190 nan 0.000 0.445 36 N N 0.736 119.413 118.700 -0.040 0.000 2.069 36 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 36 N C 1.657 177.183 175.510 0.026 0.000 1.031 36 N CA 1.934 54.976 53.050 -0.014 0.000 0.852 36 N CB -0.718 37.752 38.487 -0.028 0.000 1.018 36 N HN 0.630 nan 8.380 nan 0.000 0.423 37 N N 0.384 119.114 118.700 0.050 0.000 2.244 37 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 37 N C 1.688 177.257 175.510 0.099 0.000 1.016 37 N CA 0.208 53.312 53.050 0.089 0.000 0.866 37 N CB -0.021 38.548 38.487 0.137 0.000 0.980 37 N HN 0.069 nan 8.380 nan 0.000 0.430 38 L N 1.709 122.981 121.223 0.081 0.000 2.017 38 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 38 L C 1.568 178.503 176.870 0.108 0.000 1.073 38 L CA 1.720 56.600 54.840 0.068 0.000 0.745 38 L CB -0.704 41.345 42.059 -0.017 0.000 0.894 38 L HN 0.097 nan 8.230 nan 0.000 0.432 39 N N -0.340 118.428 118.700 0.114 0.000 2.104 39 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 39 N C 1.898 177.465 175.510 0.096 0.000 1.024 39 N CA 1.757 54.884 53.050 0.128 0.000 0.853 39 N CB -0.526 38.010 38.487 0.082 0.000 1.008 39 N HN 0.317 nan 8.380 nan 0.000 0.424 40 V N 1.031 120.993 119.914 0.080 0.000 2.295 40 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 40 V C 2.207 178.356 176.094 0.092 0.000 1.049 40 V CA 1.826 64.170 62.300 0.073 0.000 1.024 40 V CB -0.948 30.914 31.823 0.065 0.000 0.648 40 V HN 0.342 nan 8.190 nan 0.000 0.447 41 T N -0.727 113.892 114.554 0.108 0.000 2.746 41 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 41 T C 1.838 176.632 174.700 0.157 0.000 1.039 41 T CA 1.525 63.703 62.100 0.130 0.000 1.142 41 T CB -0.219 68.732 68.868 0.137 0.000 0.866 41 T HN 0.539 nan 8.240 nan 0.000 0.444 42 E N 0.486 120.773 120.200 0.146 0.000 2.077 42 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 42 E C 2.406 179.100 176.600 0.156 0.000 0.989 42 E CA 0.721 57.213 56.400 0.154 0.000 0.800 42 E CB -0.021 29.773 29.700 0.158 0.000 0.746 42 E HN 0.364 nan 8.360 nan 0.000 0.452 43 E N 1.183 121.454 120.200 0.120 0.000 2.106 43 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 43 E C 1.706 178.366 176.600 0.099 0.000 0.984 43 E CA 1.022 57.478 56.400 0.095 0.000 0.806 43 E CB 0.146 29.886 29.700 0.067 0.000 0.750 43 E HN 0.152 nan 8.360 nan 0.000 0.458 44 K N -0.599 119.864 120.400 0.104 0.000 2.097 44 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 44 K C 2.191 178.842 176.600 0.086 0.000 1.050 44 K CA 1.119 57.453 56.287 0.077 0.000 0.938 44 K CB -0.294 32.247 32.500 0.069 0.000 0.718 44 K HN 0.117 nan 8.250 nan 0.000 0.442 45 Y N 2.076 122.400 120.300 0.039 0.000 2.181 45 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 45 Y C 2.592 178.511 175.900 0.031 0.000 1.146 45 Y CA 1.633 59.755 58.100 0.036 0.000 1.164 45 Y CB -0.176 38.310 38.460 0.043 0.000 0.982 45 Y HN 0.057 nan 8.280 nan 0.000 0.515 46 Q N 0.624 120.567 119.800 0.238 0.000 2.096 46 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 46 Q C 1.970 178.022 176.000 0.087 0.000 0.982 46 Q CA 2.172 58.070 55.803 0.158 0.000 0.850 46 Q CB -0.282 28.519 28.738 0.105 0.000 0.901 46 Q HN 0.419 nan 8.270 nan 0.000 0.422 47 E N -0.311 119.921 120.200 0.053 0.000 2.047 47 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 47 E C 1.872 178.462 176.600 -0.017 0.000 0.987 47 E CA 1.190 57.601 56.400 0.017 0.000 0.799 47 E CB -0.521 29.186 29.700 0.011 0.000 0.752 47 E HN 0.450 nan 8.360 nan 0.000 0.449 48 A N 1.361 124.141 122.820 -0.067 0.000 1.908 48 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 48 A C 2.253 179.761 177.584 -0.126 0.000 1.181 48 A CA 1.401 53.353 52.037 -0.143 0.000 0.627 48 A CB -0.640 18.181 19.000 -0.299 0.000 0.818 48 A HN 0.236 nan 8.150 nan 0.000 0.445 49 L N -0.304 120.864 121.223 -0.092 0.000 2.056 49 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 49 L C 2.670 179.553 176.870 0.022 0.000 1.078 49 L CA 2.088 56.933 54.840 0.008 0.000 0.749 49 L CB -0.860 41.304 42.059 0.175 0.000 0.901 49 L HN 0.348 nan 8.230 nan 0.000 0.433 50 A N -0.886 121.949 122.820 0.025 0.000 1.972 50 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 50 A C 2.206 179.794 177.584 0.006 0.000 1.169 50 A CA 1.841 53.891 52.037 0.021 0.000 0.635 50 A CB -0.420 18.594 19.000 0.023 0.000 0.810 50 A HN 0.488 nan 8.150 nan 0.000 0.446 51 K N -1.542 118.853 120.400 -0.008 0.000 2.393 51 K HA 0.279 4.599 4.320 -0.000 0.000 0.193 51 K C 0.988 177.578 176.600 -0.016 0.000 1.026 51 K CA 0.557 56.837 56.287 -0.013 0.000 1.064 51 K CB 0.111 32.599 32.500 -0.020 0.000 0.833 51 K HN 0.610 nan 8.250 nan 0.000 0.521 52 G N 2.219 111.008 108.800 -0.019 0.000 2.198 52 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 52 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 52 G C -0.574 174.307 174.900 -0.031 0.000 1.025 52 G CA 0.276 45.366 45.100 -0.017 0.000 0.769 52 G HN 0.352 nan 8.290 nan 0.000 0.507 53 D N 0.475 120.843 120.400 -0.054 0.000 2.483 53 D HA 0.406 5.046 4.640 -0.000 0.000 0.220 53 D C 1.701 177.949 176.300 -0.086 0.000 1.173 53 D CA -0.049 53.913 54.000 -0.063 0.000 0.964 53 D CB 0.699 41.458 40.800 -0.068 0.000 1.046 53 D HN 0.056 nan 8.370 nan 0.000 0.517 54 V N 3.088 122.968 119.914 -0.056 0.000 2.343 54 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 54 V C 2.477 178.538 176.094 -0.054 0.000 1.051 54 V CA 1.767 64.037 62.300 -0.051 0.000 1.036 54 V CB -0.683 31.129 31.823 -0.019 0.000 0.654 54 V HN 0.513 nan 8.190 nan 0.000 0.451 55 T N 0.553 115.082 114.554 -0.042 0.000 2.684 55 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 55 T C 2.063 176.732 174.700 -0.051 0.000 1.036 55 T CA 1.850 63.930 62.100 -0.034 0.000 1.148 55 T CB -0.446 68.407 68.868 -0.024 0.000 0.863 55 T HN 0.591 nan 8.240 nan 0.000 0.436 56 A N 1.112 123.887 122.820 -0.076 0.000 1.930 56 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 56 A C 2.270 179.757 177.584 -0.161 0.000 1.175 56 A CA 1.506 53.484 52.037 -0.097 0.000 0.627 56 A CB -0.611 18.326 19.000 -0.104 0.000 0.815 56 A HN 0.562 nan 8.150 nan 0.000 0.443 57 Q N -0.540 119.106 119.800 -0.256 0.000 2.084 57 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 57 Q C 2.006 177.954 176.000 -0.087 0.000 0.978 57 Q CA 1.621 57.169 55.803 -0.427 0.000 0.844 57 Q CB -0.318 28.158 28.738 -0.437 0.000 0.898 57 Q HN 0.745 nan 8.270 nan 0.000 0.426 58 I N 0.404 120.955 120.570 -0.031 0.000 2.252 58 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 58 I C 2.337 178.475 176.117 0.036 0.000 1.102 58 I CA 0.813 62.131 61.300 0.031 0.000 1.385 58 I CB -0.324 37.688 38.000 0.019 0.000 1.064 58 I HN 0.149 nan 8.210 nan 0.000 0.414 59 A N 0.651 123.476 122.820 0.009 0.000 2.019 59 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 59 A C 2.176 179.785 177.584 0.042 0.000 1.164 59 A CA 1.237 53.285 52.037 0.018 0.000 0.644 59 A CB -0.666 18.335 19.000 0.002 0.000 0.805 59 A HN 0.431 nan 8.150 nan 0.000 0.449 60 L N -0.744 120.512 121.223 0.054 0.000 2.554 60 L HA -0.086 4.254 4.340 -0.000 0.000 0.226 60 L C 2.474 179.439 176.870 0.159 0.000 1.137 60 L CA 0.260 55.166 54.840 0.110 0.000 0.863 60 L CB -0.365 41.774 42.059 0.133 0.000 0.985 60 L HN 0.475 nan 8.230 nan 0.000 0.451 61 Q N 0.398 120.286 119.800 0.147 0.000 2.084 61 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 61 Q C -0.380 175.692 176.000 0.120 0.000 0.978 61 Q CA 1.518 57.407 55.803 0.144 0.000 0.844 61 Q CB -1.053 27.756 28.738 0.119 0.000 0.898 61 Q HN 0.442 nan 8.270 nan 0.000 0.426 62 P HA -0.155 nan 4.420 nan 0.000 0.215 62 P C 0.914 178.308 177.300 0.156 0.000 1.153 62 P CA 1.850 65.010 63.100 0.099 0.000 0.853 62 P CB -0.094 31.636 31.700 0.051 0.000 0.788 63 A N -0.321 122.591 122.820 0.154 0.000 1.930 63 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 63 A C 2.131 179.841 177.584 0.211 0.000 1.175 63 A CA 1.135 53.297 52.037 0.209 0.000 0.627 63 A CB -1.590 17.510 19.000 0.165 0.000 0.815 63 A HN 0.128 nan 8.150 nan 0.000 0.443 64 L N -0.172 121.149 121.223 0.162 0.000 2.072 64 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 64 L C 2.263 179.187 176.870 0.089 0.000 1.079 64 L CA 2.609 57.517 54.840 0.115 0.000 0.752 64 L CB -0.842 41.275 42.059 0.097 0.000 0.906 64 L HN 0.551 nan 8.230 nan 0.000 0.436 65 K N -0.926 119.541 120.400 0.111 0.000 2.057 65 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 65 K C 2.221 178.900 176.600 0.132 0.000 1.050 65 K CA 1.592 57.934 56.287 0.092 0.000 0.935 65 K CB -0.372 32.189 32.500 0.102 0.000 0.715 65 K HN 0.247 nan 8.250 nan 0.000 0.439 66 F N 1.408 121.380 119.950 0.036 0.000 2.084 66 F HA -0.167 4.360 4.527 0.000 0.000 0.296 66 F C 1.539 177.311 175.800 -0.046 0.000 1.111 66 F CA 1.981 60.007 58.000 0.043 0.000 1.224 66 F CB -0.067 39.008 39.000 0.126 0.000 0.991 66 F HN 0.146 nan 8.300 nan 0.000 0.471 67 N N -0.314 118.408 118.700 0.036 0.000 2.250 67 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 67 N C 1.966 177.417 175.510 -0.098 0.000 1.017 67 N CA 0.915 53.934 53.050 -0.051 0.000 0.866 67 N CB -0.549 38.031 38.487 0.156 0.000 0.985 67 N HN 0.373 nan 8.380 nan 0.000 0.429 68 G N 0.220 108.986 108.800 -0.057 0.000 2.402 68 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 68 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 68 G C 1.553 176.373 174.900 -0.134 0.000 1.162 68 G CA 0.865 45.914 45.100 -0.085 0.000 0.777 68 G HN 0.378 nan 8.290 nan 0.000 0.539 69 G N 0.828 109.527 108.800 -0.169 0.000 2.418 69 G HA2 0.055 4.015 3.960 -0.000 0.000 0.217 69 G HA3 0.055 4.015 3.960 -0.000 0.000 0.217 69 G C 1.781 176.469 174.900 -0.353 0.000 1.158 69 G CA 1.365 46.327 45.100 -0.230 0.000 0.771 69 G HN 0.583 nan 8.290 nan 0.000 0.545 70 G N 0.028 108.501 108.800 -0.545 0.000 2.440 70 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 70 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 70 G C 1.641 176.411 174.900 -0.217 0.000 1.154 70 G CA 1.471 46.097 45.100 -0.791 0.000 0.767 70 G HN 0.525 nan 8.290 nan 0.000 0.552 71 H N 0.912 119.868 119.070 -0.190 0.000 2.321 71 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 71 H C 2.550 177.835 175.328 -0.072 0.000 1.087 71 H CA 1.453 57.517 56.048 0.026 0.000 1.319 71 H CB -0.384 29.404 29.762 0.044 0.000 1.379 71 H HN 0.341 nan 8.280 nan 0.000 0.501 72 I N 0.334 120.762 120.570 -0.238 0.000 2.127 72 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 72 I C 2.129 178.039 176.117 -0.346 0.000 1.075 72 I CA 1.487 62.593 61.300 -0.323 0.000 1.334 72 I CB -0.341 37.487 38.000 -0.287 0.000 1.040 72 I HN 0.312 nan 8.210 nan 0.000 0.405 73 N N 0.262 118.684 118.700 -0.463 0.000 2.084 73 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 73 N C 1.855 176.929 175.510 -0.726 0.000 1.030 73 N CA 1.676 54.272 53.050 -0.756 0.000 0.849 73 N CB -0.771 36.867 38.487 -1.414 0.000 1.012 73 N HN 0.480 nan 8.380 nan 0.000 0.423 74 H N 0.100 118.836 119.070 -0.557 0.000 2.423 74 H HA 0.157 4.713 4.556 -0.000 0.000 0.297 74 H C 2.115 176.985 175.328 -0.764 0.000 1.075 74 H CA 1.172 56.777 56.048 -0.738 0.000 1.342 74 H CB -0.009 29.168 29.762 -0.975 0.000 1.395 74 H HN 0.116 nan 8.280 nan 0.000 0.530 75 S N -0.033 115.530 115.700 -0.228 0.000 2.368 75 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 75 S C 2.152 176.751 174.600 -0.002 0.000 1.030 75 S CA 1.130 59.369 58.200 0.065 0.000 0.999 75 S CB -0.134 63.079 63.200 0.021 0.000 0.844 75 S HN 0.310 nan 8.310 nan 0.000 0.459 76 I N 0.254 120.785 120.570 -0.065 0.000 2.252 76 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 76 I C 2.117 178.279 176.117 0.076 0.000 1.102 76 I CA 0.997 62.320 61.300 0.038 0.000 1.385 76 I CB -0.335 37.728 38.000 0.105 0.000 1.064 76 I HN 0.196 nan 8.210 nan 0.000 0.414 77 F N 1.202 121.018 119.950 -0.223 0.000 2.091 77 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 77 F C 2.091 177.864 175.800 -0.045 0.000 1.103 77 F CA 1.463 59.339 58.000 -0.207 0.000 1.228 77 F CB -0.719 38.070 39.000 -0.352 0.000 0.984 77 F HN 0.062 nan 8.300 nan 0.000 0.477 78 W N 0.095 121.478 121.300 0.138 0.000 2.338 78 W HA -0.235 4.425 4.660 -0.000 0.000 0.304 78 W C 2.696 179.240 176.519 0.042 0.000 1.212 78 W CA 1.299 58.671 57.345 0.044 0.000 1.264 78 W CB -1.218 28.276 29.460 0.057 0.000 1.142 78 W HN 0.100 nan 8.180 nan 0.000 0.512 79 T N -2.537 112.157 114.554 0.234 0.000 2.995 79 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 79 T C 1.123 175.879 174.700 0.092 0.000 1.091 79 T CA 1.330 63.525 62.100 0.158 0.000 1.128 79 T CB -0.772 68.169 68.868 0.123 0.000 0.891 79 T HN 0.261 nan 8.240 nan 0.000 0.492 80 N N 0.512 119.228 118.700 0.027 0.000 2.515 80 N HA 0.222 4.962 4.740 -0.000 0.000 0.185 80 N C -0.133 175.283 175.510 -0.157 0.000 1.109 80 N CA 0.072 53.083 53.050 -0.064 0.000 0.903 80 N CB -0.070 38.381 38.487 -0.061 0.000 0.969 80 N HN 0.437 nan 8.380 nan 0.000 0.450 81 L N -0.772 120.395 121.223 -0.093 0.000 2.319 81 L HA 0.587 4.927 4.340 -0.000 0.000 0.267 81 L C -0.216 176.606 176.870 -0.079 0.000 1.011 81 L CA -0.736 54.014 54.840 -0.151 0.000 0.818 81 L CB 2.022 43.949 42.059 -0.220 0.000 1.316 81 L HN -0.222 nan 8.230 nan 0.000 0.432 82 S N -0.042 115.522 115.700 -0.225 0.000 2.556 82 S HA 0.389 4.859 4.470 -0.000 0.000 0.280 82 S C -2.344 172.122 174.600 -0.223 0.000 1.141 82 S CA -0.763 57.305 58.200 -0.220 0.000 0.883 82 S CB 1.973 65.150 63.200 -0.038 0.000 1.103 82 S HN 0.432 nan 8.310 nan 0.000 0.453 83 P HA -0.048 nan 4.420 nan 0.000 0.220 83 P C 0.390 177.675 177.300 -0.024 0.000 1.148 83 P CA 1.136 64.169 63.100 -0.112 0.000 0.803 83 P CB -0.226 31.421 31.700 -0.088 0.000 0.782 84 N N -0.707 117.985 118.700 -0.013 0.000 2.235 84 N HA 0.102 4.842 4.740 -0.000 0.000 0.209 84 N C 1.059 176.588 175.510 0.033 0.000 1.122 84 N CA -0.146 52.917 53.050 0.021 0.000 0.845 84 N CB -0.769 37.736 38.487 0.030 0.000 1.004 84 N HN -0.028 nan 8.380 nan 0.000 0.499 85 G N -0.456 108.348 108.800 0.008 0.000 2.486 85 G HA2 0.502 4.462 3.960 -0.000 0.000 0.272 85 G HA3 0.502 4.462 3.960 -0.000 0.000 0.272 85 G C 0.452 175.397 174.900 0.075 0.000 1.426 85 G CA 0.254 45.371 45.100 0.028 0.000 1.058 85 G HN 0.604 nan 8.290 nan 0.000 0.531 86 G N -2.955 105.927 108.800 0.138 0.000 2.610 86 G HA2 0.504 4.464 3.960 -0.000 0.000 0.304 86 G HA3 0.504 4.464 3.960 -0.000 0.000 0.304 86 G C 0.859 175.964 174.900 0.343 0.000 1.309 86 G CA 0.421 45.651 45.100 0.217 0.000 0.906 86 G HN 2.763 nan 8.290 nan 0.000 0.521 87 G N -0.912 108.034 108.800 0.244 0.000 2.569 87 G HA2 0.157 4.117 3.960 -0.000 0.000 0.259 87 G HA3 0.157 4.117 3.960 -0.000 0.000 0.259 87 G C -0.059 174.812 174.900 -0.048 0.000 1.263 87 G CA 1.140 46.297 45.100 0.094 0.000 0.928 87 G HN 1.597 nan 8.290 nan 0.000 0.572 88 E N 1.013 120.946 120.200 -0.445 0.000 2.320 88 E HA 0.585 4.935 4.350 -0.000 0.000 0.264 88 E C -2.234 173.779 176.600 -0.979 0.000 0.923 88 E CA -1.578 54.145 56.400 -1.129 0.000 0.796 88 E CB 2.512 31.446 29.700 -1.276 0.000 1.262 88 E HN 0.506 nan 8.360 nan 0.000 0.428 89 P HA 0.264 nan 4.420 nan 0.000 0.279 89 P C -1.001 176.054 177.300 -0.408 0.000 1.276 89 P CA -0.406 62.305 63.100 -0.648 0.000 0.801 89 P CB 1.340 32.642 31.700 -0.662 0.000 1.127 90 K N -1.292 118.981 120.400 -0.211 0.000 2.263 90 K HA 0.584 4.904 4.320 -0.000 0.000 0.249 90 K C 0.388 176.930 176.600 -0.097 0.000 1.076 90 K CA -0.419 55.776 56.287 -0.153 0.000 0.884 90 K CB 0.863 33.304 32.500 -0.099 0.000 1.394 90 K HN 0.751 nan 8.250 nan 0.000 0.476 91 G N 1.027 109.786 108.800 -0.067 0.000 2.581 91 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.291 91 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.291 91 G C 0.719 175.605 174.900 -0.024 0.000 1.277 91 G CA 0.781 45.863 45.100 -0.029 0.000 0.959 91 G HN 0.763 nan 8.290 nan 0.000 0.554 92 E N -0.585 119.635 120.200 0.033 0.000 2.114 92 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 92 E C 2.603 179.185 176.600 -0.030 0.000 1.008 92 E CA 1.528 57.981 56.400 0.088 0.000 0.810 92 E CB -0.151 29.689 29.700 0.234 0.000 0.739 92 E HN 0.419 nan 8.360 nan 0.000 0.456 93 L N 0.965 122.089 121.223 -0.164 0.000 2.017 93 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 93 L C 2.191 178.864 176.870 -0.328 0.000 1.073 93 L CA 1.469 56.009 54.840 -0.500 0.000 0.745 93 L CB -0.649 41.218 42.059 -0.320 0.000 0.894 93 L HN 0.139 nan 8.230 nan 0.000 0.432 94 L N -0.270 120.815 121.223 -0.229 0.000 2.131 94 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 94 L C 2.439 179.235 176.870 -0.123 0.000 1.092 94 L CA 1.866 56.582 54.840 -0.207 0.000 0.759 94 L CB -0.719 41.208 42.059 -0.220 0.000 0.903 94 L HN 0.522 nan 8.230 nan 0.000 0.435 95 E N -0.853 119.292 120.200 -0.092 0.000 2.047 95 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 95 E C 2.178 178.761 176.600 -0.028 0.000 0.987 95 E CA 1.022 57.398 56.400 -0.040 0.000 0.799 95 E CB -0.164 29.532 29.700 -0.007 0.000 0.752 95 E HN 0.606 nan 8.360 nan 0.000 0.449 96 A N 0.941 123.731 122.820 -0.050 0.000 1.902 96 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 96 A C 2.125 179.690 177.584 -0.031 0.000 1.181 96 A CA 1.231 53.257 52.037 -0.018 0.000 0.623 96 A CB -0.625 18.343 19.000 -0.053 0.000 0.818 96 A HN 0.282 nan 8.150 nan 0.000 0.443 97 I N -0.717 119.827 120.570 -0.043 0.000 2.113 97 I HA -0.298 3.872 4.170 -0.000 0.000 0.238 97 I C 2.518 178.728 176.117 0.156 0.000 1.070 97 I CA 1.941 63.295 61.300 0.091 0.000 1.332 97 I CB -0.361 37.593 38.000 -0.077 0.000 1.044 97 I HN 0.252 nan 8.210 nan 0.000 0.402 98 K N 0.248 120.693 120.400 0.075 0.000 2.103 98 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 98 K C 2.249 178.871 176.600 0.037 0.000 1.048 98 K CA 1.310 57.642 56.287 0.074 0.000 0.930 98 K CB -0.241 32.280 32.500 0.035 0.000 0.716 98 K HN 0.220 nan 8.250 nan 0.000 0.444 99 R N 1.047 121.547 120.500 -0.001 0.000 2.062 99 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 99 R C 1.039 177.279 176.300 -0.100 0.000 1.136 99 R CA 2.061 58.143 56.100 -0.030 0.000 0.948 99 R CB -0.148 30.143 30.300 -0.016 0.000 0.845 99 R HN 0.154 nan 8.270 nan 0.000 0.430 100 D N -0.802 119.468 120.400 -0.217 0.000 2.277 100 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 100 D C 0.967 176.835 176.300 -0.719 0.000 0.962 100 D CA 1.022 54.701 54.000 -0.534 0.000 0.865 100 D CB 0.135 40.450 40.800 -0.809 0.000 0.939 100 D HN 0.303 nan 8.370 nan 0.000 0.510 101 F N -1.341 118.617 119.950 0.013 0.000 2.746 101 F HA 0.334 4.861 4.527 -0.000 0.000 0.320 101 F C 1.866 177.683 175.800 0.028 0.000 1.097 101 F CA 0.057 58.081 58.000 0.040 0.000 1.195 101 F CB 1.262 40.332 39.000 0.116 0.000 1.056 101 F HN 0.007 nan 8.300 nan 0.000 0.562 102 G N 0.767 109.644 108.800 0.128 0.000 2.729 102 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 102 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 102 G C 0.295 175.248 174.900 0.088 0.000 1.252 102 G CA 0.140 45.291 45.100 0.085 0.000 0.751 102 G HN 0.778 nan 8.290 nan 0.000 0.527 103 S N -1.448 114.329 115.700 0.129 0.000 2.636 103 S HA 0.630 5.100 4.470 -0.000 0.000 0.268 103 S C 0.291 174.992 174.600 0.168 0.000 1.159 103 S CA 0.397 58.667 58.200 0.117 0.000 0.815 103 S CB 0.975 64.219 63.200 0.072 0.000 1.130 103 S HN 1.305 nan 8.310 nan 0.000 0.471 104 F N 1.679 121.631 119.950 0.004 0.000 2.146 104 F HA 0.040 4.567 4.527 0.000 0.000 0.298 104 F C 1.647 177.445 175.800 -0.004 0.000 1.096 104 F CA 2.133 60.136 58.000 0.005 0.000 1.275 104 F CB -0.531 38.410 39.000 -0.099 0.000 1.008 104 F HN 0.665 nan 8.300 nan 0.000 0.480 105 D N 0.324 120.672 120.400 -0.087 0.000 2.144 105 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 105 D C 2.158 178.301 176.300 -0.262 0.000 0.984 105 D CA 1.300 55.152 54.000 -0.246 0.000 0.834 105 D CB -0.265 40.474 40.800 -0.103 0.000 0.955 105 D HN 0.344 nan 8.370 nan 0.000 0.465 106 K N -0.375 119.955 120.400 -0.116 0.000 2.148 106 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 106 K C 1.965 178.485 176.600 -0.133 0.000 1.050 106 K CA 0.399 56.639 56.287 -0.078 0.000 0.942 106 K CB -0.174 32.346 32.500 0.034 0.000 0.724 106 K HN 0.127 nan 8.250 nan 0.000 0.446 107 F N 2.519 122.289 119.950 -0.300 0.000 2.102 107 F HA -0.147 4.380 4.527 0.000 0.000 0.298 107 F C 1.844 177.330 175.800 -0.522 0.000 1.105 107 F CA 1.475 59.170 58.000 -0.508 0.000 1.239 107 F CB -0.072 38.625 39.000 -0.506 0.000 0.991 107 F HN -0.205 nan 8.300 nan 0.000 0.474 108 K N 0.239 119.971 120.400 -1.114 0.000 2.103 108 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 108 K C 2.125 178.314 176.600 -0.686 0.000 1.048 108 K CA 1.938 57.449 56.287 -1.294 0.000 0.930 108 K CB -0.297 31.326 32.500 -1.463 0.000 0.716 108 K HN 0.431 nan 8.250 nan 0.000 0.444 109 E N 0.304 120.211 120.200 -0.488 0.000 2.072 109 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 109 E C 2.000 178.464 176.600 -0.228 0.000 0.985 109 E CA 1.011 57.243 56.400 -0.280 0.000 0.801 109 E CB 0.247 29.831 29.700 -0.195 0.000 0.750 109 E HN 0.046 nan 8.360 nan 0.000 0.452 110 K N 0.428 120.669 120.400 -0.264 0.000 2.057 110 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 110 K C 2.153 178.637 176.600 -0.194 0.000 1.050 110 K CA 0.581 56.759 56.287 -0.181 0.000 0.935 110 K CB -0.416 32.000 32.500 -0.140 0.000 0.715 110 K HN 0.126 nan 8.250 nan 0.000 0.439 111 L N 1.321 122.341 121.223 -0.340 0.000 2.109 111 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 111 L C 1.986 178.788 176.870 -0.112 0.000 1.086 111 L CA 1.827 56.536 54.840 -0.218 0.000 0.760 111 L CB -0.849 41.021 42.059 -0.316 0.000 0.910 111 L HN 0.093 nan 8.230 nan 0.000 0.437 112 T N -0.126 114.386 114.554 -0.071 0.000 2.708 112 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 112 T C 1.907 176.562 174.700 -0.074 0.000 1.037 112 T CA 1.408 63.489 62.100 -0.032 0.000 1.146 112 T CB -0.472 68.399 68.868 0.005 0.000 0.865 112 T HN 0.518 nan 8.240 nan 0.000 0.435 113 A N 1.367 124.140 122.820 -0.079 0.000 1.902 113 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 113 A C 2.622 180.180 177.584 -0.043 0.000 1.181 113 A CA 1.859 53.861 52.037 -0.059 0.000 0.623 113 A CB -1.057 17.912 19.000 -0.052 0.000 0.818 113 A HN 0.509 nan 8.150 nan 0.000 0.443 114 A N -0.624 122.173 122.820 -0.038 0.000 1.933 114 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 114 A C 2.422 179.993 177.584 -0.022 0.000 1.175 114 A CA 2.047 54.078 52.037 -0.009 0.000 0.628 114 A CB -0.682 18.329 19.000 0.018 0.000 0.814 114 A HN 0.461 nan 8.150 nan 0.000 0.444 115 S N -0.575 115.089 115.700 -0.061 0.000 2.377 115 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 115 S C 1.768 176.318 174.600 -0.083 0.000 1.030 115 S CA 1.237 59.382 58.200 -0.091 0.000 0.970 115 S CB -0.288 62.815 63.200 -0.161 0.000 0.830 115 S HN 0.309 nan 8.310 nan 0.000 0.473 116 V N 1.761 121.624 119.914 -0.084 0.000 2.809 116 V HA -0.035 4.085 4.120 -0.000 0.000 0.256 116 V C 2.401 178.466 176.094 -0.047 0.000 1.080 116 V CA 1.612 63.866 62.300 -0.077 0.000 1.102 116 V CB -1.127 30.649 31.823 -0.078 0.000 0.705 116 V HN 0.590 nan 8.190 nan 0.000 0.475 117 G N -0.290 108.489 108.800 -0.035 0.000 2.572 117 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 117 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 117 G C 0.723 175.616 174.900 -0.013 0.000 1.133 117 G CA 0.085 45.174 45.100 -0.019 0.000 0.791 117 G HN 0.379 nan 8.290 nan 0.000 0.538 118 V N 1.608 121.513 119.914 -0.016 0.000 2.458 118 V HA 0.014 4.134 4.120 -0.000 0.000 0.287 118 V C 0.192 176.268 176.094 -0.030 0.000 1.009 118 V CA 0.387 62.678 62.300 -0.015 0.000 1.091 118 V CB 0.560 32.372 31.823 -0.020 0.000 0.960 118 V HN 0.398 nan 8.190 nan 0.000 0.476 119 Q N 4.202 123.984 119.800 -0.029 0.000 2.314 119 Q HA 0.544 4.884 4.340 -0.000 0.000 0.257 119 Q C 0.853 176.810 176.000 -0.071 0.000 0.975 119 Q CA 0.552 56.332 55.803 -0.039 0.000 0.933 119 Q CB 1.373 30.095 28.738 -0.027 0.000 1.195 119 Q HN 1.091 nan 8.270 nan 0.000 0.426 120 G N 2.092 110.834 108.800 -0.097 0.000 2.484 120 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.225 120 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.225 120 G C -0.588 174.150 174.900 -0.271 0.000 1.250 120 G CA -0.648 44.351 45.100 -0.169 0.000 0.926 120 G HN 0.524 nan 8.290 nan 0.000 0.581 121 S N 0.455 115.877 115.700 -0.463 0.000 2.586 121 S HA 0.805 5.275 4.470 -0.000 0.000 0.274 121 S C 0.720 175.013 174.600 -0.511 0.000 1.281 121 S CA 0.846 58.521 58.200 -0.875 0.000 1.035 121 S CB 1.165 63.244 63.200 -1.867 0.000 0.962 121 S HN 2.229 nan 8.310 nan 0.000 0.512 122 G N 0.675 109.270 108.800 -0.342 0.000 2.325 122 G HA2 0.453 4.413 3.960 -0.000 0.000 0.295 122 G HA3 0.453 4.413 3.960 -0.000 0.000 0.295 122 G C -2.619 172.354 174.900 0.122 0.000 1.274 122 G CA -0.878 44.317 45.100 0.157 0.000 0.857 122 G HN 0.547 nan 8.290 nan 0.000 0.499 123 W N -0.688 120.653 121.300 0.067 0.000 3.033 123 W HA 0.670 5.330 4.660 0.000 0.000 0.336 123 W C 0.258 176.679 176.519 -0.163 0.000 1.173 123 W CA -0.234 57.030 57.345 -0.135 0.000 1.185 123 W CB 2.407 31.745 29.460 -0.203 0.000 1.425 123 W HN 0.924 nan 8.180 nan 0.000 0.536 124 G N 0.868 109.597 108.800 -0.120 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 -2.138 172.627 174.900 -0.225 0.000 1.145 124 G CA -0.507 44.547 45.100 -0.077 0.000 0.905 124 G HN 0.428 nan 8.290 nan 0.000 0.466 125 W N 1.063 122.436 121.300 0.121 0.000 2.936 125 W HA 0.527 5.187 4.660 -0.000 0.000 0.338 125 W C -0.767 175.851 176.519 0.164 0.000 1.121 125 W CA -0.936 56.488 57.345 0.132 0.000 1.209 125 W CB 2.447 31.970 29.460 0.106 0.000 1.420 125 W HN 0.454 nan 8.180 nan 0.000 0.516 126 L N 3.214 124.744 121.223 0.512 0.000 2.280 126 L HA 0.933 5.273 4.340 -0.000 0.000 0.287 126 L C -0.118 177.027 176.870 0.458 0.000 1.023 126 L CA 0.007 55.134 54.840 0.477 0.000 0.819 126 L CB 0.467 42.843 42.059 0.528 0.000 1.212 126 L HN 0.467 nan 8.230 nan 0.000 0.420 127 G N 3.230 112.266 108.800 0.393 0.000 3.042 127 G HA2 0.552 4.512 3.960 -0.000 0.000 0.278 127 G HA3 0.552 4.512 3.960 -0.000 0.000 0.278 127 G C -1.891 173.235 174.900 0.377 0.000 1.371 127 G CA -0.551 44.741 45.100 0.319 0.000 1.009 127 G HN 0.455 nan 8.290 nan 0.000 0.523 128 F N 1.103 121.156 119.950 0.172 0.000 2.493 128 F HA 0.499 5.026 4.527 0.000 0.000 0.329 128 F C -0.292 175.584 175.800 0.127 0.000 1.126 128 F CA -1.369 56.741 58.000 0.183 0.000 0.937 128 F CB 2.036 41.140 39.000 0.173 0.000 1.146 128 F HN 0.328 nan 8.300 nan 0.000 0.442 129 N N 6.001 124.401 118.700 -0.501 0.000 2.437 129 N HA 0.135 4.875 4.740 -0.000 0.000 0.243 129 N C 0.520 175.677 175.510 -0.587 0.000 1.041 129 N CA 0.038 52.883 53.050 -0.340 0.000 0.940 129 N CB 0.987 39.386 38.487 -0.147 0.000 1.133 129 N HN 0.774 nan 8.380 nan 0.000 0.506 130 K N 2.073 122.337 120.400 -0.226 0.000 2.211 130 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 130 K C 1.187 177.724 176.600 -0.104 0.000 1.050 130 K CA 0.923 57.184 56.287 -0.045 0.000 0.945 130 K CB 0.433 32.996 32.500 0.104 0.000 0.732 130 K HN 0.602 nan 8.250 nan 0.000 0.451 131 E N 0.492 120.608 120.200 -0.140 0.000 2.028 131 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 131 E C 1.834 178.311 176.600 -0.205 0.000 0.988 131 E CA 0.820 57.142 56.400 -0.130 0.000 0.799 131 E CB 0.282 29.920 29.700 -0.102 0.000 0.755 131 E HN 0.130 nan 8.360 nan 0.000 0.447 132 R N -0.555 119.737 120.500 -0.347 0.000 2.299 132 R HA 0.058 4.398 4.340 -0.000 0.000 0.197 132 R C 1.013 176.974 176.300 -0.565 0.000 0.971 132 R CA 0.738 56.511 56.100 -0.545 0.000 1.030 132 R CB -0.015 29.699 30.300 -0.977 0.000 0.932 132 R HN 0.290 nan 8.270 nan 0.000 0.477 133 G N 2.655 111.185 108.800 -0.450 0.000 2.295 133 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.287 133 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.287 133 G C -0.127 174.654 174.900 -0.198 0.000 1.055 133 G CA 1.115 46.059 45.100 -0.260 0.000 0.922 133 G HN 0.763 nan 8.290 nan 0.000 0.503 134 H N -3.239 115.538 119.070 -0.489 0.000 2.990 134 H HA 0.676 5.232 4.556 -0.000 0.000 0.336 134 H C 0.046 175.210 175.328 -0.273 0.000 1.306 134 H CA -1.660 54.258 56.048 -0.216 0.000 1.118 134 H CB 1.067 30.747 29.762 -0.137 0.000 1.856 134 H HN 0.121 nan 8.280 nan 0.000 0.538 135 L N 0.730 122.030 121.223 0.127 0.000 2.472 135 L HA 0.208 4.548 4.340 -0.000 0.000 0.260 135 L C 0.033 176.925 176.870 0.036 0.000 1.209 135 L CA 0.217 55.174 54.840 0.196 0.000 0.817 135 L CB 0.681 42.913 42.059 0.288 0.000 1.106 135 L HN 0.656 nan 8.230 nan 0.000 0.479 136 Q N 1.084 121.042 119.800 0.263 0.000 2.378 136 Q HA 0.441 4.781 4.340 -0.000 0.000 0.262 136 Q C -1.697 174.513 176.000 0.351 0.000 0.978 136 Q CA -0.467 55.473 55.803 0.228 0.000 0.918 136 Q CB 2.135 30.943 28.738 0.117 0.000 1.415 136 Q HN 0.502 nan 8.270 nan 0.000 0.409 137 I N 2.281 123.070 120.570 0.366 0.000 2.428 137 I HA 0.833 5.003 4.170 -0.000 0.000 0.296 137 I C -0.224 176.030 176.117 0.228 0.000 0.985 137 I CA -0.457 61.024 61.300 0.302 0.000 1.260 137 I CB 1.727 39.869 38.000 0.237 0.000 1.389 137 I HN 0.729 nan 8.210 nan 0.000 0.484 138 A N 4.405 127.372 122.820 0.246 0.000 2.606 138 A HA 0.910 5.230 4.320 -0.000 0.000 0.293 138 A C -1.445 176.296 177.584 0.262 0.000 1.082 138 A CA -0.589 51.577 52.037 0.214 0.000 0.685 138 A CB 1.702 20.813 19.000 0.185 0.000 1.284 138 A HN 0.757 nan 8.150 nan 0.000 0.408 139 A N -0.165 122.782 122.820 0.212 0.000 2.350 139 A HA 0.697 5.017 4.320 -0.000 0.000 0.324 139 A C -0.631 177.100 177.584 0.245 0.000 1.118 139 A CA -0.421 51.751 52.037 0.225 0.000 0.783 139 A CB 0.832 19.912 19.000 0.132 0.000 1.236 139 A HN 1.330 nan 8.150 nan 0.000 0.457 140 C N 3.194 122.690 119.300 0.326 0.000 2.498 140 C HA 0.755 5.215 4.460 -0.000 0.000 0.316 140 C C -2.427 172.736 174.990 0.288 0.000 1.209 140 C CA -0.952 58.239 59.018 0.289 0.000 1.518 140 C CB 1.790 29.733 27.740 0.339 0.000 2.147 140 C HN 0.756 nan 8.230 nan 0.000 0.483 141 P HA 0.226 nan 4.420 nan 0.000 0.281 141 P C -0.045 177.430 177.300 0.290 0.000 1.249 141 P CA 0.430 63.640 63.100 0.184 0.000 0.810 141 P CB 0.737 32.503 31.700 0.110 0.000 1.008 142 N N 1.459 120.327 118.700 0.280 0.000 1.194 142 N HA -0.234 4.506 4.740 -0.000 0.000 0.131 142 N C 0.789 176.840 175.510 0.901 0.000 0.688 142 N CA 1.177 54.563 53.050 0.560 0.000 0.927 142 N CB -1.382 37.399 38.487 0.490 0.000 1.224 142 N HN 0.583 nan 8.380 nan 0.000 0.529 143 Q N 1.607 121.805 119.800 0.664 0.000 2.188 143 Q HA 0.217 4.557 4.340 -0.000 0.000 0.212 143 Q C -0.904 175.157 176.000 0.101 0.000 0.846 143 Q CA 0.019 55.985 55.803 0.272 0.000 0.989 143 Q CB -0.205 28.410 28.738 -0.205 0.000 1.114 143 Q HN 0.412 nan 8.270 nan 0.000 0.488 144 D N 3.842 124.354 120.400 0.188 0.000 2.451 144 D HA 0.017 4.657 4.640 -0.000 0.000 0.254 144 D C -2.118 174.167 176.300 -0.026 0.000 1.204 144 D CA -0.677 53.371 54.000 0.080 0.000 0.896 144 D CB 0.690 41.555 40.800 0.109 0.000 1.136 144 D HN 0.112 nan 8.370 nan 0.000 0.499 145 P HA 0.006 nan 4.420 nan 0.000 0.278 145 P C 0.770 177.880 177.300 -0.318 0.000 1.238 145 P CA -0.661 62.276 63.100 -0.272 0.000 0.794 145 P CB 1.277 32.813 31.700 -0.274 0.000 0.955 146 L N 2.976 123.842 121.223 -0.596 0.000 1.970 146 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 146 L C 2.760 179.412 176.870 -0.364 0.000 1.071 146 L CA 2.145 56.614 54.840 -0.617 0.000 0.751 146 L CB -1.276 40.072 42.059 -1.184 0.000 0.889 146 L HN 0.469 nan 8.230 nan 0.000 0.432 147 Q N -1.180 118.408 119.800 -0.353 0.000 2.046 147 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 147 Q C 2.033 177.942 176.000 -0.151 0.000 0.975 147 Q CA 1.555 57.231 55.803 -0.211 0.000 0.836 147 Q CB -0.499 28.126 28.738 -0.188 0.000 0.896 147 Q HN 0.636 nan 8.270 nan 0.000 0.428 148 G N -0.454 108.251 108.800 -0.158 0.000 2.448 148 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 148 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 148 G C 1.384 176.235 174.900 -0.081 0.000 1.127 148 G CA 1.479 46.514 45.100 -0.109 0.000 0.766 148 G HN 0.567 nan 8.290 nan 0.000 0.552 149 T N -3.560 110.940 114.554 -0.089 0.000 2.990 149 T HA 0.102 4.452 4.350 -0.000 0.000 0.250 149 T C 1.980 176.654 174.700 -0.043 0.000 1.041 149 T CA 1.474 63.544 62.100 -0.051 0.000 1.010 149 T CB 0.290 69.140 68.868 -0.031 0.000 1.003 149 T HN 0.308 nan 8.240 nan 0.000 0.499 150 T N -3.011 111.504 114.554 -0.065 0.000 2.958 150 T HA 0.509 4.859 4.350 -0.000 0.000 0.256 150 T C 1.966 176.639 174.700 -0.045 0.000 0.983 150 T CA 0.892 62.966 62.100 -0.043 0.000 0.924 150 T CB 0.008 68.852 68.868 -0.039 0.000 1.136 150 T HN 0.916 nan 8.240 nan 0.000 0.506 151 G N 1.756 110.518 108.800 -0.063 0.000 2.234 151 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 151 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 151 G C 0.009 174.881 174.900 -0.047 0.000 0.987 151 G CA 0.282 45.351 45.100 -0.051 0.000 0.625 151 G HN 0.671 nan 8.290 nan 0.000 0.532 152 L N 1.654 122.845 121.223 -0.054 0.000 2.439 152 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 152 L C 0.900 177.743 176.870 -0.046 0.000 1.179 152 L CA -0.836 53.988 54.840 -0.027 0.000 0.828 152 L CB 0.488 42.539 42.059 -0.012 0.000 1.106 152 L HN -0.008 nan 8.230 nan 0.000 0.467 153 I N 4.160 124.759 120.570 0.048 0.000 2.352 153 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 153 I C -1.908 174.223 176.117 0.025 0.000 1.036 153 I CA -2.493 58.829 61.300 0.037 0.000 1.336 153 I CB 0.698 38.781 38.000 0.139 0.000 1.407 153 I HN 0.294 nan 8.210 nan 0.000 0.497 154 P HA 0.184 nan 4.420 nan 0.000 0.271 154 P C 0.179 177.563 177.300 0.140 0.000 1.220 154 P CA -0.035 62.997 63.100 -0.114 0.000 0.768 154 P CB 1.587 32.983 31.700 -0.506 0.000 0.848 155 L N 2.332 123.735 121.223 0.300 0.000 2.515 155 L HA 0.310 4.650 4.340 -0.000 0.000 0.202 155 L C 0.672 177.731 176.870 0.314 0.000 1.056 155 L CA 0.312 55.331 54.840 0.298 0.000 0.847 155 L CB 0.095 42.352 42.059 0.332 0.000 1.131 155 L HN 0.268 nan 8.230 nan 0.000 0.484 156 L N 0.345 121.810 121.223 0.403 0.000 2.505 156 L HA 0.763 5.103 4.340 -0.000 0.000 0.266 156 L C -0.682 176.314 176.870 0.211 0.000 0.954 156 L CA -0.204 54.793 54.840 0.262 0.000 0.852 156 L CB 1.732 43.885 42.059 0.157 0.000 1.282 156 L HN -0.051 nan 8.230 nan 0.000 0.403 157 G N 5.266 114.002 108.800 -0.106 0.000 2.448 157 G HA2 0.689 4.649 3.960 -0.000 0.000 0.324 157 G HA3 0.689 4.649 3.960 -0.000 0.000 0.324 157 G C -1.328 173.382 174.900 -0.316 0.000 1.203 157 G CA -0.478 44.100 45.100 -0.869 0.000 0.954 157 G HN 0.423 nan 8.290 nan 0.000 0.480 158 I N 2.109 122.415 120.570 -0.441 0.000 2.411 158 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 158 I C -0.914 174.808 176.117 -0.659 0.000 1.012 158 I CA -0.949 60.122 61.300 -0.381 0.000 1.119 158 I CB 1.507 39.270 38.000 -0.395 0.000 1.261 158 I HN 0.395 nan 8.210 nan 0.000 0.448 159 D N 6.203 125.883 120.400 -1.200 0.000 2.339 159 D HA 0.163 4.803 4.640 -0.000 0.000 0.256 159 D C 0.762 176.679 176.300 -0.637 0.000 1.214 159 D CA -0.002 52.951 54.000 -1.746 0.000 0.877 159 D CB 1.275 40.774 40.800 -2.168 0.000 1.111 159 D HN 0.375 nan 8.370 nan 0.000 0.478 160 V N 1.697 121.333 119.914 -0.463 0.000 3.121 160 V HA 0.389 4.509 4.120 -0.000 0.000 0.344 160 V C 0.197 176.302 176.094 0.017 0.000 1.390 160 V CA -1.013 61.257 62.300 -0.051 0.000 1.177 160 V CB -1.107 30.692 31.823 -0.039 0.000 1.163 160 V HN 0.262 nan 8.190 nan 0.000 0.484 161 W N 1.492 122.507 121.300 -0.475 0.000 2.158 161 W HA 0.338 4.998 4.660 0.000 0.000 0.339 161 W C 1.604 177.761 176.519 -0.605 0.000 1.294 161 W CA 0.122 57.153 57.345 -0.525 0.000 1.231 161 W CB 0.503 29.423 29.460 -0.899 0.000 1.143 161 W HN 0.261 nan 8.180 nan 0.000 0.571 162 E N 0.395 120.377 120.200 -0.364 0.000 2.160 162 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 162 E C 1.953 178.226 176.600 -0.544 0.000 0.991 162 E CA 1.588 57.587 56.400 -0.669 0.000 0.810 162 E CB -0.277 29.168 29.700 -0.426 0.000 0.742 162 E HN 0.640 nan 8.360 nan 0.000 0.466 163 H N -0.753 118.202 119.070 -0.191 0.000 2.518 163 H HA 0.107 4.663 4.556 -0.000 0.000 0.289 163 H C 1.678 176.797 175.328 -0.348 0.000 1.051 163 H CA 0.783 56.707 56.048 -0.206 0.000 1.280 163 H CB 0.028 29.721 29.762 -0.115 0.000 1.380 163 H HN 0.110 nan 8.280 nan 0.000 0.566 164 A N 0.634 123.241 122.820 -0.355 0.000 2.169 164 A HA 0.017 4.337 4.320 -0.000 0.000 0.212 164 A C 1.325 178.752 177.584 -0.260 0.000 1.153 164 A CA 0.626 52.506 52.037 -0.262 0.000 0.756 164 A CB -0.464 18.407 19.000 -0.215 0.000 0.813 164 A HN 0.769 nan 8.150 nan 0.000 0.471 165 Y N -7.624 112.478 120.300 -0.331 0.000 2.617 165 Y HA 0.312 4.862 4.550 -0.000 0.000 0.280 165 Y C 1.403 177.287 175.900 -0.027 0.000 1.005 165 Y CA -0.488 57.441 58.100 -0.285 0.000 1.194 165 Y CB -0.244 37.735 38.460 -0.803 0.000 1.405 165 Y HN -0.028 nan 8.280 nan 0.000 0.580 166 Y N 2.043 122.070 120.300 -0.456 0.000 2.165 166 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 166 Y C 2.098 177.955 175.900 -0.071 0.000 1.155 166 Y CA 2.422 60.386 58.100 -0.227 0.000 1.164 166 Y CB -0.218 38.080 38.460 -0.270 0.000 0.978 166 Y HN 0.236 nan 8.280 nan 0.000 0.513 167 L N -0.476 120.767 121.223 0.033 0.000 2.042 167 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 167 L C 2.506 179.322 176.870 -0.090 0.000 1.076 167 L CA 2.100 56.936 54.840 -0.008 0.000 0.749 167 L CB -0.518 41.543 42.059 0.004 0.000 0.893 167 L HN 0.321 nan 8.230 nan 0.000 0.432 168 Q N -1.074 118.657 119.800 -0.115 0.000 2.287 168 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 168 Q C 1.670 177.412 176.000 -0.429 0.000 0.946 168 Q CA 0.773 56.401 55.803 -0.293 0.000 0.868 168 Q CB 0.161 28.672 28.738 -0.379 0.000 0.967 168 Q HN 0.474 nan 8.270 nan 0.000 0.516 169 Y N 0.750 121.057 120.300 0.012 0.000 2.457 169 Y HA 0.162 4.712 4.550 -0.000 0.000 0.263 169 Y C 0.396 176.245 175.900 -0.084 0.000 1.164 169 Y CA -0.462 57.648 58.100 0.016 0.000 1.274 169 Y CB 0.601 39.123 38.460 0.103 0.000 1.097 169 Y HN -0.048 nan 8.280 nan 0.000 0.523 170 K N 0.236 120.510 120.400 -0.210 0.000 1.939 170 K HA -0.320 4.000 4.320 -0.000 0.000 0.165 170 K C 0.828 177.151 176.600 -0.462 0.000 1.508 170 K CA 1.548 57.412 56.287 -0.705 0.000 0.525 170 K CB -1.574 30.686 32.500 -0.401 0.000 0.615 170 K HN 0.504 nan 8.250 nan 0.000 0.888 171 N N 1.567 120.127 118.700 -0.233 0.000 2.521 171 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 171 N C 0.520 176.114 175.510 0.139 0.000 1.146 171 N CA 0.722 53.856 53.050 0.141 0.000 0.893 171 N CB -0.061 38.517 38.487 0.152 0.000 0.975 171 N HN 0.220 nan 8.380 nan 0.000 0.451 172 V N 2.081 122.045 119.914 0.084 0.000 2.071 172 V HA 0.158 4.278 4.120 -0.000 0.000 0.254 172 V C 1.829 177.887 176.094 -0.061 0.000 1.456 172 V CA -0.354 61.968 62.300 0.037 0.000 1.383 172 V CB -0.375 31.482 31.823 0.056 0.000 1.433 172 V HN 0.244 nan 8.190 nan 0.000 0.499 173 R N 3.434 123.822 120.500 -0.185 0.000 2.127 173 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 173 R C -0.623 175.496 176.300 -0.302 0.000 1.134 173 R CA 1.682 57.481 56.100 -0.502 0.000 0.975 173 R CB -0.595 29.424 30.300 -0.469 0.000 0.865 173 R HN 0.493 nan 8.270 nan 0.000 0.447 174 P HA -0.102 nan 4.420 nan 0.000 0.217 174 P C 0.319 177.519 177.300 -0.167 0.000 1.150 174 P CA 1.245 64.258 63.100 -0.145 0.000 0.832 174 P CB 0.004 31.654 31.700 -0.083 0.000 0.787 175 D N -1.971 118.338 120.400 -0.152 0.000 2.144 175 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 175 D C 1.833 177.819 176.300 -0.524 0.000 0.978 175 D CA 1.046 54.944 54.000 -0.169 0.000 0.833 175 D CB -0.894 39.936 40.800 0.049 0.000 0.961 175 D HN 0.287 nan 8.370 nan 0.000 0.470 176 Y N 0.791 120.550 120.300 -0.901 0.000 2.145 176 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 176 Y C 2.066 177.619 175.900 -0.579 0.000 1.145 176 Y CA 0.925 58.350 58.100 -1.124 0.000 1.148 176 Y CB -0.076 37.900 38.460 -0.807 0.000 0.981 176 Y HN -0.124 nan 8.280 nan 0.000 0.507 177 L N 1.508 122.349 121.223 -0.637 0.000 2.046 177 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 177 L C 2.426 179.088 176.870 -0.348 0.000 1.077 177 L CA 2.140 56.605 54.840 -0.624 0.000 0.747 177 L CB -1.243 40.608 42.059 -0.347 0.000 0.896 177 L HN 0.380 nan 8.230 nan 0.000 0.432 178 K N -0.371 119.939 120.400 -0.151 0.000 2.057 178 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 178 K C 2.007 178.642 176.600 0.058 0.000 1.049 178 K CA 1.517 57.843 56.287 0.065 0.000 0.931 178 K CB 0.042 32.551 32.500 0.015 0.000 0.714 178 K HN 0.256 nan 8.250 nan 0.000 0.440 179 A N 1.343 124.109 122.820 -0.090 0.000 1.930 179 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 179 A C 2.103 179.631 177.584 -0.094 0.000 1.175 179 A CA 1.257 53.303 52.037 0.014 0.000 0.627 179 A CB -0.538 18.536 19.000 0.124 0.000 0.815 179 A HN 0.493 nan 8.150 nan 0.000 0.443 180 I N -1.637 118.742 120.570 -0.319 0.000 2.567 180 I HA -0.259 3.911 4.170 -0.000 0.000 0.257 180 I C 1.982 177.868 176.117 -0.386 0.000 1.184 180 I CA 1.024 62.083 61.300 -0.401 0.000 1.451 180 I CB -0.101 37.491 38.000 -0.679 0.000 1.089 180 I HN 0.611 nan 8.210 nan 0.000 0.441 181 W N 1.006 122.198 121.300 -0.182 0.000 2.374 181 W HA -0.191 4.469 4.660 -0.000 0.000 0.288 181 W C 2.048 178.521 176.519 -0.076 0.000 1.218 181 W CA 1.193 58.491 57.345 -0.079 0.000 1.245 181 W CB -0.738 28.710 29.460 -0.020 0.000 1.126 181 W HN 0.189 nan 8.180 nan 0.000 0.545 182 N N -0.321 118.358 118.700 -0.035 0.000 2.520 182 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 182 N C 1.109 176.477 175.510 -0.236 0.000 1.068 182 N CA 1.423 54.333 53.050 -0.234 0.000 0.911 182 N CB -0.122 37.892 38.487 -0.788 0.000 0.961 182 N HN 0.097 nan 8.380 nan 0.000 0.446 183 V N -2.505 117.287 119.914 -0.203 0.000 3.159 183 V HA 0.348 4.468 4.120 -0.000 0.000 0.333 183 V C 0.041 176.018 176.094 -0.195 0.000 1.424 183 V CA -0.534 61.669 62.300 -0.163 0.000 1.125 183 V CB -0.270 31.469 31.823 -0.141 0.000 1.075 183 V HN -0.035 nan 8.190 nan 0.000 0.482 184 I N 2.896 123.335 120.570 -0.219 0.000 2.556 184 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 184 I C 0.619 176.486 176.117 -0.416 0.000 1.114 184 I CA 0.468 61.510 61.300 -0.430 0.000 1.418 184 I CB 0.360 37.928 38.000 -0.720 0.000 1.394 184 I HN 0.283 nan 8.210 nan 0.000 0.552 185 N N 6.301 124.800 118.700 -0.336 0.000 2.807 185 N HA 0.025 4.765 4.740 -0.000 0.000 0.259 185 N C 0.705 176.135 175.510 -0.135 0.000 1.149 185 N CA -0.197 52.763 53.050 -0.149 0.000 1.042 185 N CB 0.010 38.467 38.487 -0.049 0.000 1.367 185 N HN 0.466 nan 8.380 nan 0.000 0.516 186 W N 1.174 122.521 121.300 0.079 0.000 2.421 186 W HA -0.088 4.572 4.660 -0.000 0.000 0.270 186 W C 2.040 178.597 176.519 0.063 0.000 1.233 186 W CA 0.221 57.614 57.345 0.081 0.000 1.226 186 W CB 0.237 29.733 29.460 0.061 0.000 1.121 186 W HN 0.561 nan 8.180 nan 0.000 0.579 187 E N 0.759 121.099 120.200 0.234 0.000 2.077 187 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 187 E C 2.137 178.821 176.600 0.139 0.000 0.989 187 E CA 1.316 57.814 56.400 0.163 0.000 0.800 187 E CB -0.488 29.282 29.700 0.116 0.000 0.746 187 E HN 0.256 nan 8.360 nan 0.000 0.452 188 N N 0.300 119.066 118.700 0.111 0.000 2.142 188 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 188 N C 1.961 177.544 175.510 0.121 0.000 1.023 188 N CA 1.446 54.554 53.050 0.096 0.000 0.852 188 N CB 0.084 38.613 38.487 0.069 0.000 0.998 188 N HN 0.080 nan 8.380 nan 0.000 0.424 189 V N 1.109 121.105 119.914 0.136 0.000 2.407 189 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 189 V C 2.384 178.625 176.094 0.245 0.000 1.055 189 V CA 1.935 64.352 62.300 0.195 0.000 1.049 189 V CB -1.056 30.908 31.823 0.234 0.000 0.662 189 V HN 0.389 nan 8.190 nan 0.000 0.455 190 T N -0.447 114.255 114.554 0.247 0.000 2.746 190 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 190 T C 1.825 176.645 174.700 0.201 0.000 1.039 190 T CA 1.760 63.997 62.100 0.228 0.000 1.142 190 T CB -0.229 68.748 68.868 0.182 0.000 0.866 190 T HN 0.598 nan 8.240 nan 0.000 0.444 191 E N 0.799 121.085 120.200 0.143 0.000 2.038 191 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 191 E C 2.578 179.225 176.600 0.079 0.000 1.000 191 E CA 1.028 57.484 56.400 0.093 0.000 0.803 191 E CB -0.109 29.636 29.700 0.075 0.000 0.750 191 E HN 0.385 nan 8.360 nan 0.000 0.448 192 R N -0.366 120.197 120.500 0.105 0.000 2.105 192 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 192 R C 2.304 178.647 176.300 0.072 0.000 1.135 192 R CA 1.533 57.684 56.100 0.086 0.000 0.967 192 R CB -0.406 29.966 30.300 0.120 0.000 0.861 192 R HN 0.335 nan 8.270 nan 0.000 0.442 193 Y N 0.947 121.241 120.300 -0.010 0.000 2.133 193 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 193 Y C 2.215 178.007 175.900 -0.181 0.000 1.134 193 Y CA 1.398 59.439 58.100 -0.098 0.000 1.133 193 Y CB 0.027 38.476 38.460 -0.020 0.000 0.987 193 Y HN -0.121 nan 8.280 nan 0.000 0.502 194 M N 0.334 119.838 119.600 -0.160 0.000 2.358 194 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 194 M C 2.299 178.457 176.300 -0.237 0.000 1.064 194 M CA 1.357 56.503 55.300 -0.256 0.000 1.093 194 M CB -1.669 30.899 32.600 -0.052 0.000 1.401 194 M HN 0.545 nan 8.290 nan 0.000 0.440 195 A N -0.004 122.716 122.820 -0.166 0.000 1.968 195 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 195 A C 2.208 179.692 177.584 -0.166 0.000 1.169 195 A CA 1.634 53.596 52.037 -0.124 0.000 0.638 195 A CB -0.762 18.203 19.000 -0.060 0.000 0.812 195 A HN 0.714 nan 8.150 nan 0.000 0.446 196 C N -2.759 116.384 119.300 -0.262 0.000 2.906 196 C HA 0.491 4.951 4.460 -0.000 0.000 0.274 196 C C 1.533 176.283 174.990 -0.401 0.000 1.257 196 C CA -0.004 58.865 59.018 -0.247 0.000 1.695 196 C CB -1.011 26.638 27.740 -0.150 0.000 1.958 196 C HN 0.474 nan 8.230 nan 0.000 0.619 197 K N 1.879 121.938 120.400 -0.567 0.000 2.373 197 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 197 K C 0.902 177.327 176.600 -0.292 0.000 1.025 197 K CA -0.227 55.715 56.287 -0.576 0.000 1.115 197 K CB 0.177 32.089 32.500 -0.979 0.000 0.858 197 K HN 0.511 nan 8.250 nan 0.000 0.525 198 K N 0.000 120.274 120.400 -0.211 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.212 56.287 -0.124 0.000 0.838 198 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543