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 1pl4_1_C DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYFLQYK NVRPDYLKAI WNVINWENVT ERYMACK 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 0.000 176.440 176.600 -0.266 0.000 0.988 1 K CA 0.000 56.147 56.287 -0.233 0.000 0.838 1 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 2 H N 0.869 119.933 119.070 -0.010 0.000 2.615 2 H HA 0.320 4.876 4.556 -0.000 0.000 0.363 2 H C 0.157 175.432 175.328 -0.087 0.000 1.148 2 H CA 0.131 56.161 56.048 -0.029 0.000 1.401 2 H CB 1.656 31.351 29.762 -0.111 0.000 1.461 2 H HN 0.694 nan 8.280 nan 0.000 0.588 3 S N 1.457 117.187 115.700 0.050 0.000 2.579 3 S HA 0.312 4.782 4.470 -0.000 0.000 0.272 3 S C -0.895 173.696 174.600 -0.015 0.000 1.141 3 S CA -1.111 57.077 58.200 -0.020 0.000 0.843 3 S CB 1.903 65.104 63.200 0.002 0.000 1.122 3 S HN 0.375 nan 8.310 nan 0.000 0.468 4 L N 3.167 124.339 121.223 -0.084 0.000 2.418 4 L HA 0.477 4.817 4.340 -0.000 0.000 0.274 4 L C -2.111 174.782 176.870 0.038 0.000 1.135 4 L CA -1.125 53.639 54.840 -0.126 0.000 0.870 4 L CB -0.067 41.847 42.059 -0.240 0.000 1.154 4 L HN 0.593 nan 8.230 nan 0.000 0.462 5 P HA 0.155 nan 4.420 nan 0.000 0.274 5 P C -1.126 176.286 177.300 0.187 0.000 1.231 5 P CA -0.408 62.808 63.100 0.192 0.000 0.790 5 P CB 0.584 32.461 31.700 0.294 0.000 0.951 6 D N 1.121 121.556 120.400 0.058 0.000 2.372 6 D HA 0.147 4.787 4.640 -0.000 0.000 0.243 6 D C 0.669 176.806 176.300 -0.272 0.000 1.121 6 D CA -0.050 53.899 54.000 -0.085 0.000 0.898 6 D CB 0.648 41.380 40.800 -0.113 0.000 1.202 6 D HN 0.250 nan 8.370 nan 0.000 0.428 7 L N 2.469 123.304 121.223 -0.647 0.000 2.461 7 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 7 L C -1.122 175.341 176.870 -0.678 0.000 1.197 7 L CA -1.283 53.037 54.840 -0.866 0.000 0.836 7 L CB 0.250 41.570 42.059 -1.231 0.000 1.105 7 L HN 0.198 nan 8.230 nan 0.000 0.477 8 P HA -0.029 nan 4.420 nan 0.000 0.237 8 P C -1.270 175.902 177.300 -0.212 0.000 1.178 8 P CA 0.916 63.831 63.100 -0.309 0.000 0.766 8 P CB 0.088 31.771 31.700 -0.027 0.000 0.876 9 Y N -4.199 116.019 120.300 -0.137 0.000 2.655 9 Y HA 0.568 5.117 4.550 -0.001 0.000 0.336 9 Y C -0.434 175.339 175.900 -0.211 0.000 1.154 9 Y CA -2.033 55.991 58.100 -0.127 0.000 1.055 9 Y CB 0.048 38.466 38.460 -0.071 0.000 1.295 9 Y HN -0.387 nan 8.280 nan 0.000 0.465 10 D N 0.201 120.618 120.400 0.029 0.000 2.357 10 D HA 0.022 4.662 4.640 -0.000 0.000 0.242 10 D C 0.541 176.856 176.300 0.024 0.000 1.153 10 D CA 0.033 53.973 54.000 -0.100 0.000 0.918 10 D CB 0.467 41.247 40.800 -0.034 0.000 1.181 10 D HN 0.642 nan 8.370 nan 0.000 0.435 11 Y N 0.473 120.786 120.300 0.020 0.000 2.315 11 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 11 Y C 2.385 178.332 175.900 0.077 0.000 1.154 11 Y CA 1.303 59.426 58.100 0.039 0.000 1.229 11 Y CB -0.434 38.036 38.460 0.016 0.000 0.980 11 Y HN 0.504 nan 8.280 nan 0.000 0.540 12 G N -1.541 107.381 108.800 0.204 0.000 3.042 12 G HA2 0.199 4.159 3.960 -0.000 0.000 0.212 12 G HA3 0.199 4.159 3.960 -0.000 0.000 0.212 12 G C 1.648 176.604 174.900 0.093 0.000 1.166 12 G CA 0.452 45.631 45.100 0.132 0.000 0.767 12 G HN 0.386 nan 8.290 nan 0.000 0.546 13 A N 0.318 123.199 122.820 0.101 0.000 2.119 13 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 13 A C 1.902 179.470 177.584 -0.026 0.000 1.153 13 A CA 0.503 52.561 52.037 0.034 0.000 0.692 13 A CB -0.114 18.911 19.000 0.042 0.000 0.799 13 A HN 0.367 nan 8.150 nan 0.000 0.458 14 L N -0.131 121.091 121.223 -0.001 0.000 2.667 14 L HA 0.141 4.481 4.340 -0.000 0.000 0.232 14 L C -0.073 176.839 176.870 0.069 0.000 1.138 14 L CA -0.363 54.486 54.840 0.016 0.000 0.921 14 L CB -0.188 41.874 42.059 0.005 0.000 1.180 14 L HN 0.251 nan 8.230 nan 0.000 0.487 15 E N 2.615 122.831 120.200 0.028 0.000 2.437 15 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 15 E C -1.541 174.965 176.600 -0.157 0.000 1.030 15 E CA -0.779 55.602 56.400 -0.032 0.000 0.934 15 E CB 0.676 30.365 29.700 -0.019 0.000 0.943 15 E HN 0.057 nan 8.360 nan 0.000 0.444 16 P HA 0.075 nan 4.420 nan 0.000 0.261 16 P C 0.420 177.613 177.300 -0.179 0.000 1.352 16 P CA 0.338 63.294 63.100 -0.239 0.000 0.891 16 P CB 0.298 31.856 31.700 -0.237 0.000 1.383 17 H N 0.343 119.483 119.070 0.118 0.000 2.415 17 H HA 0.228 4.783 4.556 -0.001 0.000 0.297 17 H C 0.940 176.444 175.328 0.293 0.000 1.048 17 H CA 0.783 56.944 56.048 0.189 0.000 1.365 17 H CB 0.524 30.353 29.762 0.113 0.000 1.421 17 H HN 0.213 nan 8.280 nan 0.000 0.533 18 I N 3.153 123.914 120.570 0.319 0.000 2.468 18 I HA 0.047 4.217 4.170 -0.000 0.000 0.284 18 I C -0.257 175.983 176.117 0.204 0.000 1.038 18 I CA -0.983 60.515 61.300 0.330 0.000 1.083 18 I CB 1.548 39.765 38.000 0.362 0.000 1.223 18 I HN 0.101 nan 8.210 nan 0.000 0.443 19 N N 5.226 124.013 118.700 0.144 0.000 2.326 19 N HA 0.184 4.924 4.740 -0.000 0.000 0.239 19 N C 0.987 176.561 175.510 0.108 0.000 1.301 19 N CA 0.131 53.230 53.050 0.082 0.000 0.909 19 N CB 0.820 39.319 38.487 0.020 0.000 1.156 19 N HN 0.603 nan 8.380 nan 0.000 0.462 20 A N -0.141 122.729 122.820 0.082 0.000 1.877 20 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 20 A C 2.103 179.713 177.584 0.043 0.000 1.186 20 A CA 1.827 53.922 52.037 0.096 0.000 0.620 20 A CB -1.160 17.890 19.000 0.084 0.000 0.822 20 A HN 0.884 nan 8.150 nan 0.000 0.443 21 Q N -0.342 119.470 119.800 0.020 0.000 2.084 21 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 21 Q C 1.948 177.946 176.000 -0.004 0.000 0.978 21 Q CA 1.695 57.489 55.803 -0.015 0.000 0.844 21 Q CB -0.264 28.471 28.738 -0.005 0.000 0.898 21 Q HN 0.718 nan 8.270 nan 0.000 0.426 22 I N 0.187 120.790 120.570 0.055 0.000 2.179 22 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 22 I C 2.330 178.553 176.117 0.177 0.000 1.088 22 I CA 0.893 62.257 61.300 0.108 0.000 1.357 22 I CB -0.308 37.784 38.000 0.153 0.000 1.051 22 I HN 0.370 nan 8.210 nan 0.000 0.409 23 M N -0.021 119.691 119.600 0.186 0.000 2.080 23 M HA -0.264 4.216 4.480 -0.000 0.000 0.260 23 M C 2.314 178.574 176.300 -0.066 0.000 1.068 23 M CA 1.773 57.205 55.300 0.220 0.000 1.109 23 M CB -1.367 31.404 32.600 0.284 0.000 1.342 23 M HN 0.343 nan 8.290 nan 0.000 0.405 24 Q N 0.419 119.950 119.800 -0.449 0.000 2.084 24 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 24 Q C 2.126 177.875 176.000 -0.417 0.000 0.978 24 Q CA 1.259 56.405 55.803 -1.096 0.000 0.844 24 Q CB -0.009 28.182 28.738 -0.911 0.000 0.898 24 Q HN 0.490 nan 8.270 nan 0.000 0.426 25 L N -0.717 120.413 121.223 -0.156 0.000 2.056 25 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 25 L C 2.533 179.453 176.870 0.084 0.000 1.078 25 L CA 1.527 56.342 54.840 -0.042 0.000 0.749 25 L CB -0.620 41.430 42.059 -0.016 0.000 0.901 25 L HN 0.427 nan 8.230 nan 0.000 0.433 26 H N -1.405 117.705 119.070 0.068 0.000 2.353 26 H HA -0.225 4.331 4.556 -0.000 0.000 0.300 26 H C 2.426 177.970 175.328 0.361 0.000 1.090 26 H CA 1.711 57.902 56.048 0.239 0.000 1.327 26 H CB 0.251 30.303 29.762 0.484 0.000 1.383 26 H HN 0.365 nan 8.280 nan 0.000 0.508 27 H N -0.308 118.875 119.070 0.188 0.000 2.306 27 H HA -0.072 4.483 4.556 -0.000 0.000 0.307 27 H C 2.433 177.809 175.328 0.079 0.000 1.061 27 H CA 1.578 57.666 56.048 0.066 0.000 1.359 27 H CB 0.028 29.640 29.762 -0.250 0.000 1.407 27 H HN 0.429 nan 8.280 nan 0.000 0.517 28 S N -0.069 115.568 115.700 -0.105 0.000 2.461 28 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 28 S C 1.640 176.155 174.600 -0.142 0.000 1.005 28 S CA 0.339 58.434 58.200 -0.174 0.000 0.942 28 S CB 0.236 63.419 63.200 -0.029 0.000 0.776 28 S HN 0.253 nan 8.310 nan 0.000 0.514 29 K N 0.438 120.784 120.400 -0.090 0.000 2.309 29 K HA 0.263 4.583 4.320 -0.000 0.000 0.210 29 K C 2.003 178.512 176.600 -0.152 0.000 1.114 29 K CA 0.890 57.115 56.287 -0.103 0.000 0.912 29 K CB -1.100 31.358 32.500 -0.070 0.000 1.198 29 K HN 0.432 nan 8.250 nan 0.000 0.471 30 H N 0.784 119.733 119.070 -0.202 0.000 2.276 30 H HA -0.041 4.515 4.556 -0.001 0.000 0.301 30 H C 2.225 177.282 175.328 -0.452 0.000 1.073 30 H CA 2.330 58.145 56.048 -0.389 0.000 1.311 30 H CB -0.048 29.484 29.762 -0.384 0.000 1.379 30 H HN 0.373 nan 8.280 nan 0.000 0.494 31 H N -0.664 118.312 119.070 -0.156 0.000 2.353 31 H HA -0.137 4.419 4.556 -0.001 0.000 0.300 31 H C 2.235 177.494 175.328 -0.114 0.000 1.090 31 H CA 0.701 56.706 56.048 -0.071 0.000 1.327 31 H CB -0.015 29.884 29.762 0.229 0.000 1.383 31 H HN 0.482 nan 8.280 nan 0.000 0.508 32 A N 1.200 123.933 122.820 -0.145 0.000 1.903 32 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 32 A C 2.588 180.057 177.584 -0.191 0.000 1.191 32 A CA 1.959 53.865 52.037 -0.218 0.000 0.638 32 A CB -1.241 17.632 19.000 -0.211 0.000 0.823 32 A HN 0.627 nan 8.150 nan 0.000 0.451 33 A N -1.650 121.006 122.820 -0.273 0.000 1.930 33 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 33 A C 2.058 179.518 177.584 -0.206 0.000 1.175 33 A CA 1.551 53.419 52.037 -0.281 0.000 0.627 33 A CB -0.733 18.025 19.000 -0.403 0.000 0.815 33 A HN 0.572 nan 8.150 nan 0.000 0.443 34 Y N 0.048 120.270 120.300 -0.131 0.000 2.145 34 Y HA -0.168 4.382 4.550 -0.001 0.000 0.286 34 Y C 2.652 178.506 175.900 -0.077 0.000 1.145 34 Y CA 0.975 59.019 58.100 -0.095 0.000 1.148 34 Y CB -1.146 37.278 38.460 -0.061 0.000 0.981 34 Y HN 0.086 nan 8.280 nan 0.000 0.507 35 V N 0.700 120.637 119.914 0.038 0.000 2.287 35 V HA -0.328 3.791 4.120 -0.000 0.000 0.248 35 V C 2.058 178.100 176.094 -0.087 0.000 1.053 35 V CA 2.125 64.326 62.300 -0.165 0.000 1.027 35 V CB -0.687 30.964 31.823 -0.288 0.000 0.646 35 V HN 0.431 nan 8.190 nan 0.000 0.447 36 N N 0.864 119.524 118.700 -0.068 0.000 2.084 36 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 36 N C 1.636 177.145 175.510 -0.002 0.000 1.030 36 N CA 1.543 54.569 53.050 -0.041 0.000 0.849 36 N CB -0.628 37.825 38.487 -0.056 0.000 1.012 36 N HN 0.477 nan 8.380 nan 0.000 0.423 37 N N 0.790 119.499 118.700 0.016 0.000 2.331 37 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 37 N C 1.738 177.290 175.510 0.070 0.000 1.019 37 N CA 0.130 53.214 53.050 0.056 0.000 0.881 37 N CB -0.375 38.168 38.487 0.095 0.000 0.972 37 N HN 0.174 nan 8.380 nan 0.000 0.435 38 L N 1.611 122.864 121.223 0.049 0.000 2.017 38 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 38 L C 1.548 178.459 176.870 0.069 0.000 1.073 38 L CA 1.754 56.609 54.840 0.026 0.000 0.745 38 L CB -0.904 41.109 42.059 -0.077 0.000 0.894 38 L HN 0.055 nan 8.230 nan 0.000 0.432 39 N N -0.436 118.313 118.700 0.082 0.000 2.120 39 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 39 N C 1.917 177.476 175.510 0.083 0.000 1.024 39 N CA 1.723 54.841 53.050 0.114 0.000 0.852 39 N CB -0.490 38.042 38.487 0.076 0.000 1.003 39 N HN 0.306 nan 8.380 nan 0.000 0.424 40 V N 1.140 121.092 119.914 0.063 0.000 2.295 40 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 40 V C 2.167 178.307 176.094 0.078 0.000 1.049 40 V CA 1.838 64.173 62.300 0.059 0.000 1.024 40 V CB -0.880 30.972 31.823 0.049 0.000 0.648 40 V HN 0.360 nan 8.190 nan 0.000 0.447 41 T N -0.878 113.730 114.554 0.091 0.000 2.857 41 T HA -0.145 4.204 4.350 -0.000 0.000 0.266 41 T C 1.803 176.587 174.700 0.140 0.000 1.048 41 T CA 1.264 63.434 62.100 0.115 0.000 1.139 41 T CB -0.175 68.763 68.868 0.118 0.000 0.874 41 T HN 0.552 nan 8.240 nan 0.000 0.455 42 E N 0.808 121.082 120.200 0.123 0.000 2.077 42 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 42 E C 2.273 178.957 176.600 0.140 0.000 0.989 42 E CA 0.996 57.475 56.400 0.132 0.000 0.800 42 E CB -0.052 29.728 29.700 0.134 0.000 0.746 42 E HN 0.581 nan 8.360 nan 0.000 0.452 43 E N 1.175 121.440 120.200 0.108 0.000 2.051 43 E HA -0.215 4.134 4.350 -0.000 0.000 0.192 43 E C 1.783 178.435 176.600 0.087 0.000 0.991 43 E CA 1.281 57.731 56.400 0.084 0.000 0.799 43 E CB 0.166 29.901 29.700 0.059 0.000 0.748 43 E HN 0.082 nan 8.360 nan 0.000 0.449 44 K N -0.516 119.940 120.400 0.094 0.000 2.057 44 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 44 K C 2.126 178.781 176.600 0.091 0.000 1.049 44 K CA 1.440 57.773 56.287 0.077 0.000 0.931 44 K CB -0.351 32.193 32.500 0.073 0.000 0.714 44 K HN 0.201 nan 8.250 nan 0.000 0.440 45 Y N 1.891 122.211 120.300 0.034 0.000 2.293 45 Y HA -0.222 4.327 4.550 -0.001 0.000 0.291 45 Y C 2.536 178.453 175.900 0.028 0.000 1.137 45 Y CA 1.410 59.530 58.100 0.032 0.000 1.202 45 Y CB -0.013 38.470 38.460 0.039 0.000 0.990 45 Y HN 0.044 nan 8.280 nan 0.000 0.537 46 Q N 0.938 120.865 119.800 0.212 0.000 2.119 46 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 46 Q C 1.783 177.816 176.000 0.055 0.000 0.972 46 Q CA 2.136 58.021 55.803 0.137 0.000 0.847 46 Q CB -0.231 28.568 28.738 0.102 0.000 0.903 46 Q HN 0.657 nan 8.270 nan 0.000 0.433 47 E N -0.286 119.931 120.200 0.030 0.000 2.051 47 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 47 E C 1.945 178.523 176.600 -0.038 0.000 0.991 47 E CA 1.016 57.416 56.400 -0.000 0.000 0.799 47 E CB -0.343 29.357 29.700 -0.001 0.000 0.748 47 E HN 0.427 nan 8.360 nan 0.000 0.449 48 A N 1.682 124.448 122.820 -0.090 0.000 1.908 48 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 48 A C 2.212 179.698 177.584 -0.163 0.000 1.181 48 A CA 1.091 53.029 52.037 -0.164 0.000 0.627 48 A CB -0.539 18.275 19.000 -0.310 0.000 0.818 48 A HN 0.179 nan 8.150 nan 0.000 0.445 49 L N -0.200 120.934 121.223 -0.147 0.000 1.994 49 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 49 L C 2.788 179.652 176.870 -0.011 0.000 1.071 49 L CA 2.180 56.993 54.840 -0.046 0.000 0.745 49 L CB -1.081 41.032 42.059 0.090 0.000 0.892 49 L HN 0.370 nan 8.230 nan 0.000 0.431 50 A N -0.772 122.048 122.820 -0.000 0.000 1.978 50 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 50 A C 2.063 179.643 177.584 -0.007 0.000 1.170 50 A CA 1.907 53.946 52.037 0.004 0.000 0.636 50 A CB -0.512 18.493 19.000 0.008 0.000 0.810 50 A HN 0.579 nan 8.150 nan 0.000 0.448 51 K N -1.187 119.201 120.400 -0.021 0.000 2.404 51 K HA 0.285 4.604 4.320 -0.000 0.000 0.194 51 K C 0.926 177.511 176.600 -0.025 0.000 1.023 51 K CA 0.372 56.646 56.287 -0.022 0.000 1.094 51 K CB -0.005 32.478 32.500 -0.028 0.000 0.841 51 K HN 0.563 nan 8.250 nan 0.000 0.523 52 G N 3.119 111.903 108.800 -0.028 0.000 2.283 52 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.280 52 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.280 52 G C -0.498 174.378 174.900 -0.041 0.000 1.029 52 G CA 0.483 45.567 45.100 -0.027 0.000 0.840 52 G HN 0.418 nan 8.290 nan 0.000 0.505 53 D N 0.133 120.495 120.400 -0.065 0.000 2.453 53 D HA 0.398 5.038 4.640 -0.000 0.000 0.223 53 D C 1.582 177.827 176.300 -0.092 0.000 1.183 53 D CA -0.195 53.764 54.000 -0.069 0.000 0.933 53 D CB 0.789 41.547 40.800 -0.070 0.000 1.038 53 D HN 0.030 nan 8.370 nan 0.000 0.513 54 V N 3.157 123.036 119.914 -0.059 0.000 2.427 54 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 54 V C 2.447 178.513 176.094 -0.046 0.000 1.051 54 V CA 1.609 63.879 62.300 -0.050 0.000 1.048 54 V CB -0.605 31.208 31.823 -0.017 0.000 0.666 54 V HN 0.521 nan 8.190 nan 0.000 0.456 55 T N 0.670 115.202 114.554 -0.036 0.000 2.684 55 T HA -0.186 4.163 4.350 -0.000 0.000 0.267 55 T C 2.080 176.757 174.700 -0.039 0.000 1.036 55 T CA 1.799 63.883 62.100 -0.026 0.000 1.148 55 T CB -0.410 68.446 68.868 -0.019 0.000 0.863 55 T HN 0.575 nan 8.240 nan 0.000 0.436 56 A N 1.115 123.896 122.820 -0.066 0.000 1.933 56 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 56 A C 2.263 179.766 177.584 -0.134 0.000 1.175 56 A CA 1.502 53.489 52.037 -0.082 0.000 0.628 56 A CB -0.617 18.326 19.000 -0.095 0.000 0.814 56 A HN 0.553 nan 8.150 nan 0.000 0.444 57 Q N -0.533 119.129 119.800 -0.231 0.000 2.061 57 Q HA -0.133 4.206 4.340 -0.000 0.000 0.204 57 Q C 1.989 177.993 176.000 0.007 0.000 0.984 57 Q CA 1.708 57.282 55.803 -0.382 0.000 0.846 57 Q CB -0.315 28.184 28.738 -0.399 0.000 0.902 57 Q HN 0.748 nan 8.270 nan 0.000 0.421 58 I N 0.245 120.828 120.570 0.022 0.000 2.353 58 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 58 I C 2.283 178.442 176.117 0.069 0.000 1.119 58 I CA 0.693 62.036 61.300 0.072 0.000 1.417 58 I CB -0.288 37.739 38.000 0.045 0.000 1.078 58 I HN 0.146 nan 8.210 nan 0.000 0.421 59 A N 0.679 123.522 122.820 0.039 0.000 2.015 59 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 59 A C 2.185 179.809 177.584 0.067 0.000 1.163 59 A CA 1.182 53.243 52.037 0.040 0.000 0.646 59 A CB -0.621 18.390 19.000 0.018 0.000 0.806 59 A HN 0.417 nan 8.150 nan 0.000 0.448 60 L N -0.867 120.416 121.223 0.099 0.000 2.492 60 L HA -0.100 4.240 4.340 -0.000 0.000 0.223 60 L C 2.544 179.524 176.870 0.183 0.000 1.132 60 L CA 0.363 55.298 54.840 0.157 0.000 0.850 60 L CB -0.334 41.867 42.059 0.237 0.000 0.966 60 L HN 0.470 nan 8.230 nan 0.000 0.454 61 Q N 0.284 120.185 119.800 0.168 0.000 2.050 61 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 61 Q C -0.362 175.704 176.000 0.110 0.000 0.980 61 Q CA 1.606 57.490 55.803 0.136 0.000 0.840 61 Q CB -1.012 27.795 28.738 0.114 0.000 0.898 61 Q HN 0.418 nan 8.270 nan 0.000 0.424 62 P HA -0.189 nan 4.420 nan 0.000 0.216 62 P C 0.843 178.232 177.300 0.148 0.000 1.153 62 P CA 1.935 65.093 63.100 0.097 0.000 0.858 62 P CB -0.087 31.643 31.700 0.052 0.000 0.789 63 A N -0.573 122.333 122.820 0.144 0.000 1.930 63 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 63 A C 2.138 179.835 177.584 0.188 0.000 1.175 63 A CA 1.073 53.226 52.037 0.193 0.000 0.627 63 A CB -1.534 17.557 19.000 0.152 0.000 0.815 63 A HN 0.126 nan 8.150 nan 0.000 0.443 64 L N -0.285 121.019 121.223 0.134 0.000 2.072 64 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 64 L C 2.284 179.190 176.870 0.061 0.000 1.079 64 L CA 2.488 57.373 54.840 0.075 0.000 0.752 64 L CB -0.791 41.281 42.059 0.021 0.000 0.906 64 L HN 0.527 nan 8.230 nan 0.000 0.436 65 K N -0.977 119.476 120.400 0.087 0.000 2.057 65 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 65 K C 2.170 178.845 176.600 0.124 0.000 1.049 65 K CA 1.611 57.946 56.287 0.080 0.000 0.931 65 K CB -0.334 32.224 32.500 0.096 0.000 0.714 65 K HN 0.167 nan 8.250 nan 0.000 0.440 66 F N 1.916 121.887 119.950 0.035 0.000 2.084 66 F HA -0.134 4.393 4.527 0.000 0.000 0.296 66 F C 1.452 177.221 175.800 -0.052 0.000 1.111 66 F CA 2.047 60.074 58.000 0.046 0.000 1.224 66 F CB -0.356 38.722 39.000 0.130 0.000 0.991 66 F HN 0.146 nan 8.300 nan 0.000 0.471 67 N N -0.403 118.322 118.700 0.042 0.000 2.250 67 N HA 0.022 4.762 4.740 -0.000 0.000 0.181 67 N C 2.095 177.546 175.510 -0.097 0.000 1.017 67 N CA 0.910 53.933 53.050 -0.045 0.000 0.866 67 N CB -0.746 37.829 38.487 0.146 0.000 0.985 67 N HN 0.370 nan 8.380 nan 0.000 0.429 68 G N 0.437 109.202 108.800 -0.058 0.000 2.459 68 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 68 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 68 G C 1.580 176.405 174.900 -0.126 0.000 1.183 68 G CA 1.041 46.092 45.100 -0.082 0.000 0.776 68 G HN 0.390 nan 8.290 nan 0.000 0.552 69 G N 0.772 109.476 108.800 -0.160 0.000 2.418 69 G HA2 0.045 4.004 3.960 -0.000 0.000 0.217 69 G HA3 0.045 4.004 3.960 -0.000 0.000 0.217 69 G C 1.806 176.510 174.900 -0.327 0.000 1.158 69 G CA 1.415 46.385 45.100 -0.216 0.000 0.771 69 G HN 0.634 nan 8.290 nan 0.000 0.545 70 G N 0.041 108.525 108.800 -0.527 0.000 2.440 70 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 70 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 70 G C 1.638 176.423 174.900 -0.192 0.000 1.154 70 G CA 1.508 46.152 45.100 -0.759 0.000 0.767 70 G HN 0.558 nan 8.290 nan 0.000 0.552 71 H N 0.876 119.847 119.070 -0.165 0.000 2.326 71 H HA 0.080 4.636 4.556 -0.001 0.000 0.301 71 H C 2.520 177.831 175.328 -0.028 0.000 1.081 71 H CA 1.419 57.511 56.048 0.073 0.000 1.334 71 H CB -0.360 29.454 29.762 0.088 0.000 1.385 71 H HN 0.338 nan 8.280 nan 0.000 0.504 72 I N 0.388 120.806 120.570 -0.253 0.000 2.118 72 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 72 I C 2.063 177.977 176.117 -0.338 0.000 1.070 72 I CA 1.581 62.686 61.300 -0.324 0.000 1.327 72 I CB -0.349 37.483 38.000 -0.280 0.000 1.034 72 I HN 0.327 nan 8.210 nan 0.000 0.405 73 N N 0.045 118.485 118.700 -0.434 0.000 2.106 73 N HA -0.171 4.568 4.740 -0.000 0.000 0.188 73 N C 1.864 176.962 175.510 -0.686 0.000 1.029 73 N CA 1.518 54.150 53.050 -0.696 0.000 0.848 73 N CB -0.680 37.026 38.487 -1.303 0.000 1.007 73 N HN 0.470 nan 8.380 nan 0.000 0.423 74 H N 0.198 118.956 119.070 -0.520 0.000 2.389 74 H HA 0.119 4.675 4.556 -0.001 0.000 0.299 74 H C 2.170 177.094 175.328 -0.673 0.000 1.081 74 H CA 1.475 57.120 56.048 -0.671 0.000 1.345 74 H CB -0.056 29.199 29.762 -0.845 0.000 1.393 74 H HN 0.100 nan 8.280 nan 0.000 0.520 75 S N -0.005 115.572 115.700 -0.205 0.000 2.359 75 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 75 S C 2.183 176.777 174.600 -0.010 0.000 1.035 75 S CA 1.346 59.580 58.200 0.057 0.000 1.018 75 S CB -0.220 62.980 63.200 -0.001 0.000 0.876 75 S HN 0.280 nan 8.310 nan 0.000 0.448 76 I N 0.306 120.833 120.570 -0.071 0.000 2.202 76 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 76 I C 2.104 178.257 176.117 0.060 0.000 1.091 76 I CA 1.041 62.358 61.300 0.029 0.000 1.368 76 I CB -0.364 37.688 38.000 0.088 0.000 1.058 76 I HN 0.191 nan 8.210 nan 0.000 0.410 77 F N 1.080 120.885 119.950 -0.241 0.000 2.120 77 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 77 F C 2.043 177.785 175.800 -0.096 0.000 1.095 77 F CA 1.452 59.309 58.000 -0.238 0.000 1.249 77 F CB -0.713 38.066 39.000 -0.369 0.000 0.995 77 F HN 0.066 nan 8.300 nan 0.000 0.480 78 W N 0.031 121.404 121.300 0.122 0.000 2.363 78 W HA -0.178 4.481 4.660 -0.001 0.000 0.296 78 W C 2.643 179.196 176.519 0.058 0.000 1.212 78 W CA 1.229 58.591 57.345 0.030 0.000 1.260 78 W CB -1.232 28.249 29.460 0.035 0.000 1.131 78 W HN 0.084 nan 8.180 nan 0.000 0.530 79 T N -2.632 112.067 114.554 0.242 0.000 3.035 79 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 79 T C 1.097 175.855 174.700 0.096 0.000 1.109 79 T CA 1.236 63.439 62.100 0.171 0.000 1.119 79 T CB -0.701 68.246 68.868 0.132 0.000 0.900 79 T HN 0.275 nan 8.240 nan 0.000 0.503 80 N N 0.287 119.003 118.700 0.026 0.000 2.467 80 N HA 0.264 5.004 4.740 -0.000 0.000 0.184 80 N C -0.202 175.209 175.510 -0.164 0.000 1.106 80 N CA -0.037 52.973 53.050 -0.067 0.000 0.892 80 N CB 0.035 38.489 38.487 -0.054 0.000 0.969 80 N HN 0.414 nan 8.380 nan 0.000 0.454 81 L N -0.671 120.482 121.223 -0.118 0.000 2.322 81 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 81 L C -0.170 176.608 176.870 -0.154 0.000 1.012 81 L CA -0.725 54.003 54.840 -0.187 0.000 0.815 81 L CB 1.992 43.902 42.059 -0.249 0.000 1.295 81 L HN -0.217 nan 8.230 nan 0.000 0.438 82 S N -0.043 115.501 115.700 -0.260 0.000 2.542 82 S HA 0.440 4.909 4.470 -0.000 0.000 0.276 82 S C -2.397 172.059 174.600 -0.241 0.000 1.148 82 S CA -0.880 57.164 58.200 -0.260 0.000 0.886 82 S CB 1.952 65.107 63.200 -0.074 0.000 1.109 82 S HN 0.385 nan 8.310 nan 0.000 0.458 83 P HA -0.028 nan 4.420 nan 0.000 0.219 83 P C 0.215 177.499 177.300 -0.026 0.000 1.150 83 P CA 1.105 64.137 63.100 -0.113 0.000 0.814 83 P CB -0.468 31.181 31.700 -0.087 0.000 0.787 84 N N -0.045 118.645 118.700 -0.017 0.000 2.413 84 N HA 0.159 4.899 4.740 -0.000 0.000 0.207 84 N C 1.129 176.656 175.510 0.029 0.000 1.206 84 N CA -0.291 52.769 53.050 0.017 0.000 0.832 84 N CB -0.027 38.476 38.487 0.027 0.000 1.037 84 N HN 0.153 nan 8.380 nan 0.000 0.467 85 G N -0.442 108.365 108.800 0.011 0.000 2.606 85 G HA2 0.688 4.648 3.960 -0.000 0.000 0.262 85 G HA3 0.688 4.648 3.960 -0.000 0.000 0.262 85 G C 0.347 175.301 174.900 0.089 0.000 1.394 85 G CA -0.080 45.041 45.100 0.034 0.000 1.044 85 G HN 0.323 nan 8.290 nan 0.000 0.553 86 G N -2.495 106.402 108.800 0.163 0.000 2.627 86 G HA2 0.478 4.438 3.960 -0.000 0.000 0.214 86 G HA3 0.478 4.438 3.960 -0.000 0.000 0.214 86 G C 0.948 176.053 174.900 0.341 0.000 1.331 86 G CA 0.494 45.745 45.100 0.251 0.000 0.891 86 G HN 2.728 nan 8.290 nan 0.000 0.539 87 G N -0.576 108.359 108.800 0.226 0.000 2.564 87 G HA2 0.340 4.300 3.960 -0.000 0.000 0.273 87 G HA3 0.340 4.300 3.960 -0.000 0.000 0.273 87 G C 0.138 174.998 174.900 -0.066 0.000 1.242 87 G CA 1.668 46.810 45.100 0.070 0.000 0.951 87 G HN 2.538 nan 8.290 nan 0.000 0.564 88 E N -0.006 119.922 120.200 -0.453 0.000 2.416 88 E HA 0.752 5.102 4.350 -0.000 0.000 0.273 88 E C -2.762 173.249 176.600 -0.982 0.000 0.935 88 E CA -1.792 53.877 56.400 -1.218 0.000 0.784 88 E CB 2.658 31.204 29.700 -1.924 0.000 1.301 88 E HN 0.592 nan 8.360 nan 0.000 0.454 89 P HA 0.300 nan 4.420 nan 0.000 0.289 89 P C -0.966 176.107 177.300 -0.379 0.000 1.299 89 P CA -0.497 62.254 63.100 -0.582 0.000 0.766 89 P CB 0.730 32.095 31.700 -0.559 0.000 1.226 90 K N -1.737 118.550 120.400 -0.189 0.000 2.378 90 K HA 0.637 4.956 4.320 -0.000 0.000 0.244 90 K C 0.459 177.015 176.600 -0.073 0.000 1.039 90 K CA 0.204 56.414 56.287 -0.127 0.000 0.863 90 K CB 0.835 33.291 32.500 -0.073 0.000 1.326 90 K HN 0.840 nan 8.250 nan 0.000 0.460 91 G N 1.166 109.936 108.800 -0.050 0.000 2.566 91 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 91 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 91 G C 0.763 175.666 174.900 0.005 0.000 1.225 91 G CA 0.721 45.816 45.100 -0.009 0.000 0.966 91 G HN 0.616 nan 8.290 nan 0.000 0.560 92 E N -0.461 119.778 120.200 0.066 0.000 2.085 92 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 92 E C 2.648 179.291 176.600 0.071 0.000 0.994 92 E CA 1.407 57.887 56.400 0.133 0.000 0.801 92 E CB -0.133 29.716 29.700 0.249 0.000 0.743 92 E HN 0.391 nan 8.360 nan 0.000 0.453 93 L N 1.051 122.271 121.223 -0.005 0.000 2.046 93 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 93 L C 2.196 178.911 176.870 -0.258 0.000 1.077 93 L CA 1.404 56.039 54.840 -0.341 0.000 0.747 93 L CB -0.519 41.418 42.059 -0.203 0.000 0.896 93 L HN 0.131 nan 8.230 nan 0.000 0.432 94 L N -0.492 120.625 121.223 -0.176 0.000 2.141 94 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 94 L C 2.357 179.162 176.870 -0.108 0.000 1.094 94 L CA 1.636 56.369 54.840 -0.178 0.000 0.763 94 L CB -0.622 41.320 42.059 -0.196 0.000 0.908 94 L HN 0.391 nan 8.230 nan 0.000 0.437 95 E N -0.452 119.706 120.200 -0.071 0.000 2.106 95 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 95 E C 2.157 178.738 176.600 -0.031 0.000 0.984 95 E CA 1.012 57.392 56.400 -0.033 0.000 0.806 95 E CB -0.223 29.477 29.700 0.000 0.000 0.750 95 E HN 0.668 nan 8.360 nan 0.000 0.458 96 A N 1.221 124.009 122.820 -0.053 0.000 1.898 96 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 96 A C 2.144 179.683 177.584 -0.074 0.000 1.181 96 A CA 0.923 52.932 52.037 -0.046 0.000 0.620 96 A CB -0.508 18.452 19.000 -0.067 0.000 0.819 96 A HN 0.127 nan 8.150 nan 0.000 0.442 97 I N -0.566 119.954 120.570 -0.084 0.000 2.226 97 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 97 I C 2.421 178.583 176.117 0.075 0.000 1.100 97 I CA 1.609 62.922 61.300 0.022 0.000 1.374 97 I CB -0.186 37.748 38.000 -0.112 0.000 1.057 97 I HN 0.284 nan 8.210 nan 0.000 0.413 98 K N 0.171 120.582 120.400 0.019 0.000 2.097 98 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 98 K C 2.252 178.846 176.600 -0.009 0.000 1.050 98 K CA 1.032 57.335 56.287 0.027 0.000 0.938 98 K CB -0.196 32.308 32.500 0.007 0.000 0.718 98 K HN 0.212 nan 8.250 nan 0.000 0.442 99 R N 1.135 121.611 120.500 -0.040 0.000 2.066 99 R HA -0.152 4.187 4.340 -0.000 0.000 0.232 99 R C 0.970 177.180 176.300 -0.149 0.000 1.131 99 R CA 2.023 58.083 56.100 -0.066 0.000 0.955 99 R CB -0.030 30.246 30.300 -0.040 0.000 0.851 99 R HN 0.129 nan 8.270 nan 0.000 0.432 100 D N -0.921 119.312 120.400 -0.279 0.000 2.289 100 D HA -0.047 4.593 4.640 -0.000 0.000 0.207 100 D C 0.821 176.658 176.300 -0.772 0.000 0.966 100 D CA 0.931 54.570 54.000 -0.601 0.000 0.868 100 D CB 0.187 40.461 40.800 -0.877 0.000 0.943 100 D HN 0.269 nan 8.370 nan 0.000 0.514 101 F N -1.127 118.816 119.950 -0.013 0.000 2.746 101 F HA 0.368 4.895 4.527 -0.000 0.000 0.320 101 F C 1.867 177.673 175.800 0.011 0.000 1.097 101 F CA 0.119 58.131 58.000 0.020 0.000 1.195 101 F CB 1.090 40.150 39.000 0.100 0.000 1.056 101 F HN 0.031 nan 8.300 nan 0.000 0.562 102 G N 0.559 109.418 108.800 0.099 0.000 2.490 102 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 102 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 102 G C 0.287 175.230 174.900 0.073 0.000 1.151 102 G CA 0.137 45.277 45.100 0.066 0.000 0.684 102 G HN 0.837 nan 8.290 nan 0.000 0.518 103 S N -1.578 114.192 115.700 0.117 0.000 2.643 103 S HA 0.584 5.054 4.470 -0.000 0.000 0.266 103 S C 0.220 174.918 174.600 0.162 0.000 1.130 103 S CA 0.410 58.676 58.200 0.109 0.000 0.817 103 S CB 0.787 64.028 63.200 0.068 0.000 1.107 103 S HN 1.322 nan 8.310 nan 0.000 0.471 104 F N 1.582 121.528 119.950 -0.006 0.000 2.171 104 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 104 F C 1.672 177.464 175.800 -0.013 0.000 1.090 104 F CA 2.077 60.078 58.000 0.001 0.000 1.293 104 F CB -0.372 38.562 39.000 -0.110 0.000 1.013 104 F HN 0.677 nan 8.300 nan 0.000 0.486 105 D N 0.296 120.670 120.400 -0.044 0.000 2.144 105 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 105 D C 2.160 178.310 176.300 -0.249 0.000 0.984 105 D CA 1.248 55.123 54.000 -0.208 0.000 0.834 105 D CB -0.170 40.577 40.800 -0.089 0.000 0.955 105 D HN 0.339 nan 8.370 nan 0.000 0.465 106 K N -0.270 120.062 120.400 -0.112 0.000 2.025 106 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 106 K C 2.039 178.564 176.600 -0.124 0.000 1.049 106 K CA 0.554 56.800 56.287 -0.067 0.000 0.933 106 K CB -0.297 32.229 32.500 0.043 0.000 0.714 106 K HN 0.097 nan 8.250 nan 0.000 0.438 107 F N 2.752 122.548 119.950 -0.257 0.000 2.091 107 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 107 F C 1.788 177.282 175.800 -0.510 0.000 1.103 107 F CA 1.681 59.387 58.000 -0.490 0.000 1.228 107 F CB -0.159 38.569 39.000 -0.453 0.000 0.984 107 F HN -0.172 nan 8.300 nan 0.000 0.477 108 K N 0.172 119.914 120.400 -1.096 0.000 2.057 108 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 108 K C 2.226 178.437 176.600 -0.647 0.000 1.049 108 K CA 1.674 57.194 56.287 -1.277 0.000 0.931 108 K CB -0.436 31.149 32.500 -1.524 0.000 0.714 108 K HN 0.569 nan 8.250 nan 0.000 0.440 109 E N 1.531 121.447 120.200 -0.472 0.000 2.085 109 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 109 E C 1.552 178.016 176.600 -0.227 0.000 0.994 109 E CA 1.488 57.725 56.400 -0.272 0.000 0.801 109 E CB 0.113 29.698 29.700 -0.192 0.000 0.743 109 E HN 0.197 nan 8.360 nan 0.000 0.453 110 K N -0.006 120.229 120.400 -0.274 0.000 2.025 110 K HA -0.118 4.201 4.320 -0.000 0.000 0.207 110 K C 2.254 178.724 176.600 -0.216 0.000 1.049 110 K CA 1.053 57.218 56.287 -0.203 0.000 0.933 110 K CB -0.179 32.207 32.500 -0.190 0.000 0.714 110 K HN 0.129 nan 8.250 nan 0.000 0.438 111 L N 1.316 122.324 121.223 -0.358 0.000 2.093 111 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 111 L C 1.940 178.731 176.870 -0.132 0.000 1.085 111 L CA 1.880 56.581 54.840 -0.231 0.000 0.755 111 L CB -0.699 41.178 42.059 -0.304 0.000 0.904 111 L HN 0.103 nan 8.230 nan 0.000 0.435 112 T N -0.079 114.424 114.554 -0.085 0.000 2.684 112 T HA -0.203 4.146 4.350 -0.000 0.000 0.267 112 T C 1.896 176.543 174.700 -0.087 0.000 1.036 112 T CA 1.527 63.596 62.100 -0.053 0.000 1.148 112 T CB -0.492 68.374 68.868 -0.004 0.000 0.863 112 T HN 0.527 nan 8.240 nan 0.000 0.436 113 A N 1.349 124.116 122.820 -0.088 0.000 1.873 113 A HA 0.194 4.513 4.320 -0.000 0.000 0.215 113 A C 2.653 180.205 177.584 -0.054 0.000 1.186 113 A CA 1.796 53.792 52.037 -0.067 0.000 0.616 113 A CB -1.123 17.841 19.000 -0.060 0.000 0.823 113 A HN 0.505 nan 8.150 nan 0.000 0.442 114 A N -0.513 122.278 122.820 -0.049 0.000 1.933 114 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 114 A C 2.416 179.979 177.584 -0.036 0.000 1.175 114 A CA 2.132 54.156 52.037 -0.022 0.000 0.628 114 A CB -0.710 18.293 19.000 0.005 0.000 0.814 114 A HN 0.463 nan 8.150 nan 0.000 0.444 115 S N -0.614 115.041 115.700 -0.076 0.000 2.371 115 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 115 S C 1.811 176.352 174.600 -0.099 0.000 1.029 115 S CA 1.196 59.332 58.200 -0.107 0.000 0.978 115 S CB -0.362 62.733 63.200 -0.175 0.000 0.833 115 S HN 0.318 nan 8.310 nan 0.000 0.466 116 V N 1.824 121.679 119.914 -0.098 0.000 2.594 116 V HA -0.100 4.020 4.120 -0.000 0.000 0.253 116 V C 2.415 178.472 176.094 -0.060 0.000 1.069 116 V CA 1.773 64.018 62.300 -0.090 0.000 1.082 116 V CB -1.204 30.567 31.823 -0.086 0.000 0.680 116 V HN 0.602 nan 8.190 nan 0.000 0.469 117 G N -0.528 108.244 108.800 -0.047 0.000 2.650 117 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.214 117 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.214 117 G C 0.665 175.552 174.900 -0.022 0.000 1.136 117 G CA 0.083 45.166 45.100 -0.028 0.000 0.789 117 G HN 0.379 nan 8.290 nan 0.000 0.536 118 V N 1.335 121.231 119.914 -0.029 0.000 2.479 118 V HA 0.086 4.205 4.120 -0.000 0.000 0.281 118 V C 0.054 176.124 176.094 -0.041 0.000 1.031 118 V CA 0.141 62.425 62.300 -0.027 0.000 1.038 118 V CB 0.981 32.783 31.823 -0.035 0.000 0.981 118 V HN 0.368 nan 8.190 nan 0.000 0.478 119 Q N 4.032 123.810 119.800 -0.037 0.000 2.360 119 Q HA 0.567 4.906 4.340 -0.000 0.000 0.254 119 Q C 0.797 176.754 176.000 -0.072 0.000 0.975 119 Q CA 0.476 56.253 55.803 -0.043 0.000 0.912 119 Q CB 1.495 30.216 28.738 -0.028 0.000 1.212 119 Q HN 1.094 nan 8.270 nan 0.000 0.452 120 G N 2.054 110.796 108.800 -0.097 0.000 2.484 120 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.225 120 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.225 120 G C -0.562 174.179 174.900 -0.265 0.000 1.250 120 G CA -0.601 44.401 45.100 -0.164 0.000 0.926 120 G HN 0.526 nan 8.290 nan 0.000 0.581 121 S N 0.473 115.906 115.700 -0.444 0.000 2.585 121 S HA 0.838 5.307 4.470 -0.000 0.000 0.277 121 S C 0.735 175.042 174.600 -0.488 0.000 1.241 121 S CA 0.916 58.616 58.200 -0.834 0.000 1.041 121 S CB 1.202 63.325 63.200 -1.794 0.000 0.987 121 S HN 2.316 nan 8.310 nan 0.000 0.512 122 G N 0.541 109.123 108.800 -0.363 0.000 2.367 122 G HA2 0.395 4.355 3.960 -0.000 0.000 0.272 122 G HA3 0.395 4.355 3.960 -0.000 0.000 0.272 122 G C -2.631 172.295 174.900 0.044 0.000 1.271 122 G CA -0.892 44.291 45.100 0.138 0.000 0.893 122 G HN 0.559 nan 8.290 nan 0.000 0.485 123 W N -0.357 120.967 121.300 0.039 0.000 3.138 123 W HA 0.640 5.300 4.660 -0.001 0.000 0.331 123 W C 0.266 176.660 176.519 -0.208 0.000 1.166 123 W CA -0.065 57.178 57.345 -0.170 0.000 1.212 123 W CB 2.382 31.723 29.460 -0.199 0.000 1.399 123 W HN 0.933 nan 8.180 nan 0.000 0.514 124 G N 1.040 109.752 108.800 -0.146 0.000 2.371 124 G HA2 0.624 4.584 3.960 -0.000 0.000 0.326 124 G HA3 0.624 4.584 3.960 -0.000 0.000 0.326 124 G C -2.059 172.690 174.900 -0.252 0.000 1.127 124 G CA -0.489 44.548 45.100 -0.105 0.000 0.885 124 G HN 0.457 nan 8.290 nan 0.000 0.477 125 W N 1.201 122.567 121.300 0.110 0.000 2.883 125 W HA 0.469 5.129 4.660 -0.001 0.000 0.335 125 W C -0.628 175.981 176.519 0.150 0.000 1.083 125 W CA -0.917 56.499 57.345 0.119 0.000 1.233 125 W CB 2.327 31.843 29.460 0.094 0.000 1.412 125 W HN 0.441 nan 8.180 nan 0.000 0.490 126 L N 3.834 125.333 121.223 0.461 0.000 2.265 126 L HA 0.859 5.199 4.340 -0.000 0.000 0.288 126 L C 0.101 177.237 176.870 0.444 0.000 1.058 126 L CA 0.322 55.437 54.840 0.459 0.000 0.809 126 L CB 0.100 42.466 42.059 0.512 0.000 1.179 126 L HN 0.468 nan 8.230 nan 0.000 0.429 127 G N 3.389 112.416 108.800 0.378 0.000 2.816 127 G HA2 0.484 4.444 3.960 -0.000 0.000 0.288 127 G HA3 0.484 4.444 3.960 -0.000 0.000 0.288 127 G C -1.804 173.314 174.900 0.363 0.000 1.334 127 G CA -0.573 44.711 45.100 0.307 0.000 0.978 127 G HN 0.445 nan 8.290 nan 0.000 0.493 128 F N 1.287 121.341 119.950 0.172 0.000 2.444 128 F HA 0.477 5.003 4.527 -0.000 0.000 0.342 128 F C -0.023 175.849 175.800 0.121 0.000 1.121 128 F CA -1.333 56.775 58.000 0.181 0.000 0.997 128 F CB 1.798 40.907 39.000 0.181 0.000 1.130 128 F HN 0.326 nan 8.300 nan 0.000 0.454 129 N N 6.070 124.521 118.700 -0.415 0.000 2.437 129 N HA 0.116 4.856 4.740 -0.000 0.000 0.243 129 N C 0.650 175.873 175.510 -0.478 0.000 1.041 129 N CA 0.125 52.998 53.050 -0.295 0.000 0.940 129 N CB 0.929 39.310 38.487 -0.177 0.000 1.133 129 N HN 0.771 nan 8.380 nan 0.000 0.506 130 K N 1.983 122.296 120.400 -0.144 0.000 2.097 130 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 130 K C 1.337 177.895 176.600 -0.070 0.000 1.049 130 K CA 0.973 57.270 56.287 0.016 0.000 0.933 130 K CB 0.263 32.825 32.500 0.104 0.000 0.717 130 K HN 0.633 nan 8.250 nan 0.000 0.442 131 E N 0.670 120.801 120.200 -0.114 0.000 2.072 131 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 131 E C 1.739 178.230 176.600 -0.182 0.000 0.982 131 E CA 0.769 57.104 56.400 -0.109 0.000 0.803 131 E CB 0.312 29.960 29.700 -0.086 0.000 0.755 131 E HN 0.092 nan 8.360 nan 0.000 0.453 132 R N -0.551 119.755 120.500 -0.323 0.000 2.276 132 R HA 0.066 4.405 4.340 -0.000 0.000 0.196 132 R C 1.113 177.068 176.300 -0.574 0.000 0.961 132 R CA 0.786 56.576 56.100 -0.517 0.000 1.024 132 R CB 0.089 29.862 30.300 -0.879 0.000 0.940 132 R HN 0.330 nan 8.270 nan 0.000 0.480 133 G N 2.666 111.182 108.800 -0.474 0.000 2.272 133 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 133 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 133 G C -0.096 174.614 174.900 -0.317 0.000 1.067 133 G CA 1.027 45.949 45.100 -0.298 0.000 0.902 133 G HN 0.722 nan 8.290 nan 0.000 0.500 134 H N -3.230 115.489 119.070 -0.584 0.000 2.960 134 H HA 0.658 5.214 4.556 -0.001 0.000 0.323 134 H C -0.115 174.993 175.328 -0.366 0.000 1.326 134 H CA -1.568 54.290 56.048 -0.317 0.000 1.124 134 H CB 1.021 30.674 29.762 -0.181 0.000 1.853 134 H HN 0.124 nan 8.280 nan 0.000 0.536 135 L N 0.865 122.142 121.223 0.090 0.000 2.464 135 L HA 0.216 4.556 4.340 -0.000 0.000 0.264 135 L C 0.056 176.998 176.870 0.119 0.000 1.199 135 L CA 0.232 55.172 54.840 0.167 0.000 0.818 135 L CB 0.767 42.962 42.059 0.227 0.000 1.102 135 L HN 0.618 nan 8.230 nan 0.000 0.473 136 Q N 1.706 121.688 119.800 0.304 0.000 2.327 136 Q HA 0.477 4.816 4.340 -0.000 0.000 0.265 136 Q C -1.631 174.593 176.000 0.373 0.000 0.993 136 Q CA -0.508 55.467 55.803 0.288 0.000 0.885 136 Q CB 2.233 31.081 28.738 0.183 0.000 1.379 136 Q HN 0.524 nan 8.270 nan 0.000 0.408 137 I N 2.478 123.274 120.570 0.376 0.000 2.385 137 I HA 0.790 4.960 4.170 -0.000 0.000 0.294 137 I C -0.355 175.896 176.117 0.222 0.000 0.988 137 I CA -0.392 61.080 61.300 0.287 0.000 1.265 137 I CB 1.717 39.838 38.000 0.203 0.000 1.388 137 I HN 0.716 nan 8.210 nan 0.000 0.480 138 A N 4.758 127.720 122.820 0.237 0.000 2.572 138 A HA 0.912 5.232 4.320 -0.000 0.000 0.295 138 A C -1.280 176.458 177.584 0.256 0.000 1.072 138 A CA -0.592 51.572 52.037 0.211 0.000 0.691 138 A CB 1.671 20.783 19.000 0.187 0.000 1.291 138 A HN 0.741 nan 8.150 nan 0.000 0.404 139 A N 0.029 122.972 122.820 0.205 0.000 2.337 139 A HA 0.697 5.017 4.320 -0.000 0.000 0.329 139 A C -0.503 177.227 177.584 0.242 0.000 1.146 139 A CA -0.419 51.749 52.037 0.218 0.000 0.800 139 A CB 0.669 19.744 19.000 0.125 0.000 1.220 139 A HN 1.311 nan 8.150 nan 0.000 0.472 140 C N 2.904 122.396 119.300 0.321 0.000 2.498 140 C HA 0.743 5.203 4.460 -0.000 0.000 0.316 140 C C -2.465 172.695 174.990 0.284 0.000 1.209 140 C CA -1.018 58.171 59.018 0.286 0.000 1.518 140 C CB 1.676 29.613 27.740 0.328 0.000 2.147 140 C HN 0.752 nan 8.230 nan 0.000 0.483 141 P HA 0.229 nan 4.420 nan 0.000 0.278 141 P C -0.010 177.465 177.300 0.291 0.000 1.238 141 P CA 0.478 63.688 63.100 0.184 0.000 0.794 141 P CB 0.680 32.449 31.700 0.115 0.000 0.955 142 N N 1.378 120.244 118.700 0.277 0.000 1.241 142 N HA -0.228 4.511 4.740 -0.000 0.000 0.135 142 N C 0.748 176.809 175.510 0.919 0.000 0.723 142 N CA 1.115 54.491 53.050 0.543 0.000 0.950 142 N CB -1.368 37.406 38.487 0.478 0.000 1.215 142 N HN 0.571 nan 8.380 nan 0.000 0.520 143 Q N 1.538 121.756 119.800 0.695 0.000 2.179 143 Q HA 0.214 4.554 4.340 -0.000 0.000 0.213 143 Q C -0.933 175.150 176.000 0.139 0.000 0.833 143 Q CA 0.021 56.026 55.803 0.336 0.000 0.990 143 Q CB -0.134 28.524 28.738 -0.133 0.000 1.132 143 Q HN 0.416 nan 8.270 nan 0.000 0.493 144 D N 3.842 124.371 120.400 0.214 0.000 2.502 144 D HA 0.018 4.657 4.640 -0.000 0.000 0.249 144 D C -2.132 174.168 176.300 -0.001 0.000 1.188 144 D CA -0.628 53.432 54.000 0.099 0.000 0.890 144 D CB 0.659 41.534 40.800 0.125 0.000 1.140 144 D HN 0.109 nan 8.370 nan 0.000 0.505 145 P HA 0.039 nan 4.420 nan 0.000 0.282 145 P C 0.735 177.860 177.300 -0.293 0.000 1.249 145 P CA -0.687 62.260 63.100 -0.255 0.000 0.806 145 P CB 1.291 32.833 31.700 -0.264 0.000 0.984 146 L N 2.573 123.461 121.223 -0.558 0.000 1.976 146 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 146 L C 2.698 179.362 176.870 -0.345 0.000 1.071 146 L CA 2.081 56.580 54.840 -0.568 0.000 0.746 146 L CB -1.141 40.240 42.059 -1.130 0.000 0.890 146 L HN 0.451 nan 8.230 nan 0.000 0.432 147 Q N -1.143 118.449 119.800 -0.347 0.000 2.079 147 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 147 Q C 2.002 177.916 176.000 -0.143 0.000 0.974 147 Q CA 1.440 57.119 55.803 -0.205 0.000 0.840 147 Q CB -0.427 28.199 28.738 -0.187 0.000 0.898 147 Q HN 0.634 nan 8.270 nan 0.000 0.430 148 G N -0.384 108.327 108.800 -0.148 0.000 2.443 148 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 148 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 148 G C 1.358 176.214 174.900 -0.074 0.000 1.131 148 G CA 1.400 46.440 45.100 -0.101 0.000 0.775 148 G HN 0.556 nan 8.290 nan 0.000 0.547 149 T N -3.432 111.075 114.554 -0.079 0.000 2.990 149 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 149 T C 1.875 176.554 174.700 -0.034 0.000 1.041 149 T CA 1.443 63.518 62.100 -0.042 0.000 1.010 149 T CB 0.309 69.165 68.868 -0.020 0.000 1.003 149 T HN 0.298 nan 8.240 nan 0.000 0.499 150 T N -3.398 111.124 114.554 -0.054 0.000 3.009 150 T HA 0.520 4.870 4.350 -0.000 0.000 0.267 150 T C 1.913 176.592 174.700 -0.036 0.000 0.942 150 T CA 0.731 62.811 62.100 -0.033 0.000 0.883 150 T CB 0.058 68.912 68.868 -0.023 0.000 1.192 150 T HN 0.863 nan 8.240 nan 0.000 0.524 151 G N 1.983 110.751 108.800 -0.053 0.000 2.234 151 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 151 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 151 G C 0.046 174.926 174.900 -0.034 0.000 0.987 151 G CA 0.249 45.324 45.100 -0.042 0.000 0.625 151 G HN 0.677 nan 8.290 nan 0.000 0.532 152 L N 1.913 123.114 121.223 -0.037 0.000 2.455 152 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 152 L C 0.843 177.691 176.870 -0.037 0.000 1.174 152 L CA -0.591 54.243 54.840 -0.010 0.000 0.869 152 L CB 0.352 42.411 42.059 -0.000 0.000 1.130 152 L HN 0.024 nan 8.230 nan 0.000 0.474 153 I N 5.261 125.864 120.570 0.055 0.000 2.352 153 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 153 I C -1.858 174.270 176.117 0.019 0.000 1.036 153 I CA -2.687 58.632 61.300 0.032 0.000 1.336 153 I CB 0.502 38.575 38.000 0.120 0.000 1.407 153 I HN 0.312 nan 8.210 nan 0.000 0.497 154 P HA 0.224 nan 4.420 nan 0.000 0.276 154 P C 0.186 177.558 177.300 0.120 0.000 1.235 154 P CA -0.111 62.912 63.100 -0.128 0.000 0.772 154 P CB 1.626 33.003 31.700 -0.540 0.000 0.871 155 L N 2.055 123.447 121.223 0.283 0.000 2.515 155 L HA 0.324 4.663 4.340 -0.000 0.000 0.202 155 L C 0.652 177.705 176.870 0.304 0.000 1.056 155 L CA 0.287 55.299 54.840 0.287 0.000 0.847 155 L CB 0.032 42.284 42.059 0.322 0.000 1.131 155 L HN 0.252 nan 8.230 nan 0.000 0.484 156 L N 0.457 121.910 121.223 0.384 0.000 2.470 156 L HA 0.771 5.111 4.340 -0.000 0.000 0.268 156 L C -0.624 176.369 176.870 0.206 0.000 0.964 156 L CA -0.268 54.717 54.840 0.242 0.000 0.839 156 L CB 1.766 43.905 42.059 0.134 0.000 1.276 156 L HN -0.048 nan 8.230 nan 0.000 0.403 157 G N 5.637 114.379 108.800 -0.096 0.000 2.415 157 G HA2 0.658 4.617 3.960 -0.000 0.000 0.327 157 G HA3 0.658 4.617 3.960 -0.000 0.000 0.327 157 G C -1.210 173.488 174.900 -0.337 0.000 1.182 157 G CA -0.437 44.150 45.100 -0.856 0.000 0.924 157 G HN 0.422 nan 8.290 nan 0.000 0.470 158 I N 2.319 122.614 120.570 -0.458 0.000 2.382 158 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 158 I C -0.726 174.976 176.117 -0.693 0.000 1.007 158 I CA -1.166 59.885 61.300 -0.414 0.000 1.142 158 I CB 1.428 39.178 38.000 -0.416 0.000 1.289 158 I HN 0.379 nan 8.210 nan 0.000 0.453 159 D N 6.194 125.838 120.400 -1.260 0.000 2.371 159 D HA 0.157 4.797 4.640 -0.000 0.000 0.256 159 D C 0.725 176.602 176.300 -0.706 0.000 1.193 159 D CA 0.043 52.962 54.000 -1.802 0.000 0.881 159 D CB 1.290 40.797 40.800 -2.156 0.000 1.143 159 D HN 0.392 nan 8.370 nan 0.000 0.473 160 V N 1.641 121.239 119.914 -0.527 0.000 3.085 160 V HA 0.374 4.493 4.120 -0.000 0.000 0.345 160 V C 0.102 176.164 176.094 -0.053 0.000 1.397 160 V CA -1.050 61.181 62.300 -0.115 0.000 1.165 160 V CB -1.123 30.642 31.823 -0.096 0.000 1.153 160 V HN 0.264 nan 8.190 nan 0.000 0.495 161 W N 1.584 122.556 121.300 -0.546 0.000 2.193 161 W HA 0.301 4.961 4.660 -0.000 0.000 0.338 161 W C 1.594 177.686 176.519 -0.711 0.000 1.310 161 W CA 0.177 57.165 57.345 -0.595 0.000 1.243 161 W CB 0.286 29.186 29.460 -0.934 0.000 1.165 161 W HN 0.302 nan 8.180 nan 0.000 0.566 162 E N 0.660 120.595 120.200 -0.441 0.000 2.160 162 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 162 E C 1.996 178.190 176.600 -0.676 0.000 0.991 162 E CA 1.684 57.609 56.400 -0.792 0.000 0.810 162 E CB -0.301 29.124 29.700 -0.458 0.000 0.742 162 E HN 0.628 nan 8.360 nan 0.000 0.466 163 H N -0.520 118.361 119.070 -0.315 0.000 2.518 163 H HA 0.086 4.641 4.556 -0.001 0.000 0.289 163 H C 1.722 176.785 175.328 -0.442 0.000 1.051 163 H CA 0.959 56.801 56.048 -0.344 0.000 1.280 163 H CB -0.055 29.467 29.762 -0.399 0.000 1.380 163 H HN 0.122 nan 8.280 nan 0.000 0.566 164 A N 0.685 123.133 122.820 -0.619 0.000 2.167 164 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 164 A C 1.361 178.773 177.584 -0.287 0.000 1.151 164 A CA 0.810 52.616 52.037 -0.385 0.000 0.735 164 A CB -0.520 18.282 19.000 -0.330 0.000 0.802 164 A HN 0.753 nan 8.150 nan 0.000 0.467 165 Y N -7.349 112.723 120.300 -0.380 0.000 2.532 165 Y HA 0.370 4.919 4.550 -0.000 0.000 0.282 165 Y C 1.249 177.141 175.900 -0.015 0.000 1.013 165 Y CA -0.575 57.345 58.100 -0.301 0.000 1.159 165 Y CB -0.367 37.589 38.460 -0.840 0.000 1.393 165 Y HN -0.027 nan 8.280 nan 0.000 0.580 166 F N 2.021 121.743 119.950 -0.379 0.000 2.134 166 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 166 F C 1.909 177.676 175.800 -0.056 0.000 1.097 166 F CA 1.965 59.845 58.000 -0.200 0.000 1.264 166 F CB -0.121 38.693 39.000 -0.311 0.000 1.001 166 F HN 0.080 nan 8.300 nan 0.000 0.479 167 L N -0.270 121.019 121.223 0.109 0.000 2.043 167 L HA -0.305 4.035 4.340 -0.000 0.000 0.212 167 L C 2.503 179.329 176.870 -0.073 0.000 1.075 167 L CA 2.134 57.003 54.840 0.048 0.000 0.752 167 L CB -0.747 41.335 42.059 0.039 0.000 0.891 167 L HN 0.311 nan 8.230 nan 0.000 0.432 168 Q N -1.306 118.431 119.800 -0.105 0.000 2.200 168 Q HA -0.106 4.234 4.340 -0.000 0.000 0.197 168 Q C 1.591 177.342 176.000 -0.416 0.000 0.953 168 Q CA 0.951 56.576 55.803 -0.297 0.000 0.851 168 Q CB 0.195 28.692 28.738 -0.403 0.000 0.938 168 Q HN 0.466 nan 8.270 nan 0.000 0.488 169 Y N 0.423 120.697 120.300 -0.045 0.000 2.467 169 Y HA 0.273 4.823 4.550 -0.001 0.000 0.250 169 Y C 0.331 176.128 175.900 -0.172 0.000 1.155 169 Y CA -0.260 57.815 58.100 -0.042 0.000 1.249 169 Y CB 0.576 39.073 38.460 0.062 0.000 1.146 169 Y HN 0.017 nan 8.280 nan 0.000 0.524 170 K N -0.318 119.862 120.400 -0.368 0.000 1.882 170 K HA -0.322 3.998 4.320 -0.000 0.000 0.199 170 K C 0.282 176.542 176.600 -0.567 0.000 1.562 170 K CA 1.355 57.026 56.287 -1.027 0.000 0.515 170 K CB -1.172 30.978 32.500 -0.582 0.000 0.682 170 K HN 0.206 nan 8.250 nan 0.000 0.843 171 N N 0.861 119.429 118.700 -0.220 0.000 2.521 171 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 171 N C -0.008 175.583 175.510 0.135 0.000 1.146 171 N CA 0.597 53.745 53.050 0.163 0.000 0.893 171 N CB 0.145 38.734 38.487 0.170 0.000 0.975 171 N HN 0.133 nan 8.380 nan 0.000 0.451 172 V N 2.197 122.146 119.914 0.058 0.000 2.071 172 V HA 0.115 4.234 4.120 -0.000 0.000 0.254 172 V C 1.751 177.778 176.094 -0.113 0.000 1.456 172 V CA -0.110 62.191 62.300 0.002 0.000 1.383 172 V CB -0.142 31.699 31.823 0.030 0.000 1.433 172 V HN 0.145 nan 8.190 nan 0.000 0.499 173 R N 3.256 123.612 120.500 -0.241 0.000 2.117 173 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 173 R C -0.562 175.550 176.300 -0.315 0.000 1.143 173 R CA 1.825 57.604 56.100 -0.534 0.000 0.968 173 R CB -0.712 29.282 30.300 -0.509 0.000 0.863 173 R HN 0.486 nan 8.270 nan 0.000 0.444 174 P HA -0.128 nan 4.420 nan 0.000 0.216 174 P C 0.336 177.537 177.300 -0.165 0.000 1.150 174 P CA 1.372 64.381 63.100 -0.151 0.000 0.837 174 P CB -0.029 31.617 31.700 -0.090 0.000 0.786 175 D N -2.113 118.193 120.400 -0.156 0.000 2.144 175 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 175 D C 1.793 177.805 176.300 -0.480 0.000 0.978 175 D CA 1.015 54.919 54.000 -0.160 0.000 0.833 175 D CB -0.986 39.842 40.800 0.048 0.000 0.961 175 D HN 0.199 nan 8.370 nan 0.000 0.470 176 Y N 1.304 121.040 120.300 -0.940 0.000 2.145 176 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 176 Y C 1.993 177.553 175.900 -0.567 0.000 1.145 176 Y CA 1.089 58.525 58.100 -1.107 0.000 1.148 176 Y CB -0.432 37.496 38.460 -0.885 0.000 0.981 176 Y HN -0.100 nan 8.280 nan 0.000 0.507 177 L N 1.014 121.881 121.223 -0.595 0.000 2.046 177 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 177 L C 2.450 179.123 176.870 -0.328 0.000 1.077 177 L CA 2.150 56.642 54.840 -0.581 0.000 0.747 177 L CB -1.248 40.610 42.059 -0.335 0.000 0.896 177 L HN 0.334 nan 8.230 nan 0.000 0.432 178 K N -0.486 119.831 120.400 -0.138 0.000 2.103 178 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 178 K C 1.973 178.597 176.600 0.041 0.000 1.048 178 K CA 1.532 57.855 56.287 0.061 0.000 0.930 178 K CB 0.071 32.581 32.500 0.016 0.000 0.716 178 K HN 0.295 nan 8.250 nan 0.000 0.444 179 A N 0.964 123.717 122.820 -0.111 0.000 1.929 179 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 179 A C 2.036 179.535 177.584 -0.141 0.000 1.176 179 A CA 0.941 52.967 52.037 -0.018 0.000 0.628 179 A CB -0.399 18.674 19.000 0.123 0.000 0.816 179 A HN 0.453 nan 8.150 nan 0.000 0.444 180 I N -1.630 118.724 120.570 -0.359 0.000 2.614 180 I HA -0.227 3.942 4.170 -0.000 0.000 0.258 180 I C 1.951 177.844 176.117 -0.373 0.000 1.189 180 I CA 0.847 61.892 61.300 -0.426 0.000 1.462 180 I CB -0.098 37.487 38.000 -0.691 0.000 1.092 180 I HN 0.604 nan 8.210 nan 0.000 0.442 181 W N 1.027 122.217 121.300 -0.183 0.000 2.350 181 W HA -0.229 4.431 4.660 -0.000 0.000 0.289 181 W C 2.264 178.744 176.519 -0.065 0.000 1.215 181 W CA 0.686 57.989 57.345 -0.070 0.000 1.236 181 W CB -0.606 28.838 29.460 -0.026 0.000 1.130 181 W HN 0.172 nan 8.180 nan 0.000 0.541 182 N N 0.184 118.864 118.700 -0.034 0.000 2.381 182 N HA -0.106 4.633 4.740 -0.000 0.000 0.182 182 N C 1.352 176.752 175.510 -0.183 0.000 1.025 182 N CA 1.825 54.742 53.050 -0.222 0.000 0.888 182 N CB -0.239 37.737 38.487 -0.853 0.000 0.965 182 N HN 0.239 nan 8.380 nan 0.000 0.438 183 V N -1.953 117.860 119.914 -0.168 0.000 3.276 183 V HA 0.314 4.434 4.120 -0.000 0.000 0.319 183 V C 0.378 176.372 176.094 -0.167 0.000 1.427 183 V CA -0.481 61.739 62.300 -0.132 0.000 1.102 183 V CB -0.082 31.671 31.823 -0.116 0.000 1.020 183 V HN -0.144 nan 8.190 nan 0.000 0.456 184 I N 2.679 123.147 120.570 -0.170 0.000 2.556 184 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 184 I C 0.705 176.605 176.117 -0.360 0.000 1.114 184 I CA 0.402 61.485 61.300 -0.362 0.000 1.418 184 I CB 0.020 37.677 38.000 -0.572 0.000 1.394 184 I HN 0.457 nan 8.210 nan 0.000 0.552 185 N N 5.520 124.029 118.700 -0.319 0.000 2.663 185 N HA 0.074 4.813 4.740 -0.000 0.000 0.250 185 N C 0.516 175.945 175.510 -0.135 0.000 1.129 185 N CA -0.440 52.524 53.050 -0.143 0.000 0.995 185 N CB 0.364 38.815 38.487 -0.060 0.000 1.324 185 N HN 0.527 nan 8.380 nan 0.000 0.512 186 W N 1.511 122.865 121.300 0.090 0.000 2.465 186 W HA -0.056 4.603 4.660 -0.000 0.000 0.268 186 W C 2.206 178.771 176.519 0.077 0.000 1.242 186 W CA -0.060 57.343 57.345 0.097 0.000 1.248 186 W CB 0.227 29.737 29.460 0.083 0.000 1.118 186 W HN 0.612 nan 8.180 nan 0.000 0.587 187 E N 0.801 121.145 120.200 0.239 0.000 2.106 187 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 187 E C 2.017 178.703 176.600 0.143 0.000 0.984 187 E CA 1.079 57.580 56.400 0.169 0.000 0.806 187 E CB -0.461 29.311 29.700 0.120 0.000 0.750 187 E HN 0.299 nan 8.360 nan 0.000 0.458 188 N N 0.433 119.200 118.700 0.113 0.000 2.142 188 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 188 N C 1.992 177.575 175.510 0.123 0.000 1.023 188 N CA 1.357 54.465 53.050 0.096 0.000 0.852 188 N CB 0.093 38.620 38.487 0.066 0.000 0.998 188 N HN 0.051 nan 8.380 nan 0.000 0.424 189 V N 1.078 121.072 119.914 0.135 0.000 2.407 189 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 189 V C 2.389 178.647 176.094 0.274 0.000 1.055 189 V CA 1.880 64.298 62.300 0.196 0.000 1.049 189 V CB -1.016 30.920 31.823 0.189 0.000 0.662 189 V HN 0.384 nan 8.190 nan 0.000 0.455 190 T N -0.456 114.273 114.554 0.292 0.000 2.720 190 T HA -0.227 4.122 4.350 -0.000 0.000 0.268 190 T C 1.849 176.681 174.700 0.220 0.000 1.037 190 T CA 1.828 64.094 62.100 0.277 0.000 1.144 190 T CB -0.219 68.785 68.868 0.226 0.000 0.864 190 T HN 0.588 nan 8.240 nan 0.000 0.444 191 E N 0.537 120.828 120.200 0.152 0.000 2.077 191 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 191 E C 2.579 179.219 176.600 0.068 0.000 0.989 191 E CA 0.827 57.282 56.400 0.091 0.000 0.800 191 E CB -0.046 29.698 29.700 0.073 0.000 0.746 191 E HN 0.350 nan 8.360 nan 0.000 0.452 192 R N -0.394 120.166 120.500 0.100 0.000 2.105 192 R HA -0.189 4.150 4.340 -0.000 0.000 0.239 192 R C 2.315 178.650 176.300 0.059 0.000 1.135 192 R CA 1.552 57.700 56.100 0.079 0.000 0.967 192 R CB -0.363 30.008 30.300 0.118 0.000 0.861 192 R HN 0.280 nan 8.270 nan 0.000 0.442 193 Y N 0.873 121.170 120.300 -0.005 0.000 2.133 193 Y HA -0.165 4.385 4.550 -0.001 0.000 0.287 193 Y C 2.102 177.903 175.900 -0.165 0.000 1.134 193 Y CA 1.409 59.461 58.100 -0.080 0.000 1.133 193 Y CB -0.095 38.377 38.460 0.020 0.000 0.987 193 Y HN -0.115 nan 8.280 nan 0.000 0.502 194 M N 0.302 119.749 119.600 -0.254 0.000 2.267 194 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 194 M C 2.260 178.370 176.300 -0.317 0.000 1.063 194 M CA 1.474 56.562 55.300 -0.353 0.000 1.090 194 M CB -1.767 30.763 32.600 -0.117 0.000 1.392 194 M HN 0.515 nan 8.290 nan 0.000 0.422 195 A N -1.336 121.349 122.820 -0.225 0.000 2.119 195 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 195 A C 2.278 179.725 177.584 -0.229 0.000 1.152 195 A CA 0.807 52.742 52.037 -0.170 0.000 0.708 195 A CB -0.850 18.096 19.000 -0.091 0.000 0.805 195 A HN 0.563 nan 8.150 nan 0.000 0.460 196 C N 0.061 119.129 119.300 -0.387 0.000 2.522 196 C HA 0.153 4.612 4.460 -0.000 0.000 0.271 196 C C 1.242 175.939 174.990 -0.488 0.000 1.425 196 C CA 0.132 58.855 59.018 -0.492 0.000 1.751 196 C CB -1.372 25.745 27.740 -1.038 0.000 1.775 196 C HN 0.478 nan 8.230 nan 0.000 0.557 197 K N 0.000 120.127 120.400 -0.454 0.000 2.780 197 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 197 K CA 0.000 56.100 56.287 -0.311 0.000 0.838 197 K CB 0.000 32.256 32.500 -0.406 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543