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 2bbh_1_A DATA FIRST_RESID 13 DATA SEQUENCE PPGTLVYTGK YREDFEIEVX NYSIEEFREF KTTDVESVLP FRDSSTPTWI DATA SEQUENCE NITGIHRTDV VQRVGEFFGT HPLVLEDILN VHQRPKVEFF ENYVFIVLKX DATA SEQUENCE FTYDKXXHEL ESEQVSLILT KNCVLXFQEK IGDVFDPVRE RIRYNRGIIR DATA SEQUENCE KKRADYLLYS LIDALVDDYF VLLEKIDDEI DVLEEEVXXX XXXXTVQRTH DATA SEQUENCE QLKRNLVELR KTIWPLREVL SSLYRDVPPL IE 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.308 177.300 0.013 0.000 1.155 13 P CA 0.000 63.107 63.100 0.012 0.000 0.800 13 P CB 0.000 31.707 31.700 0.011 0.000 0.726 14 P HA -0.041 nan 4.420 nan 0.000 0.217 14 P C 1.325 178.636 177.300 0.018 0.000 1.150 14 P CA 1.490 64.599 63.100 0.016 0.000 0.832 14 P CB -0.006 31.703 31.700 0.015 0.000 0.787 15 G N -0.906 107.904 108.800 0.017 0.000 2.776 15 G HA2 -0.089 3.875 3.960 0.007 0.000 0.209 15 G HA3 -0.089 3.875 3.960 0.007 0.000 0.209 15 G C 0.366 175.276 174.900 0.017 0.000 1.145 15 G CA 0.128 45.239 45.100 0.018 0.000 0.791 15 G HN 0.215 nan 8.290 nan 0.000 0.530 16 T N 1.621 116.185 114.554 0.017 0.000 2.908 16 T HA 0.156 4.511 4.350 0.007 0.000 0.301 16 T C 0.563 175.276 174.700 0.021 0.000 1.019 16 T CA 0.067 62.178 62.100 0.018 0.000 1.152 16 T CB 0.882 69.761 68.868 0.019 0.000 0.966 16 T HN 0.010 nan 8.240 nan 0.000 0.540 17 L N 3.851 125.086 121.223 0.020 0.000 2.367 17 L HA 0.389 4.733 4.340 0.007 0.000 0.275 17 L C -0.094 176.802 176.870 0.044 0.000 1.129 17 L CA -0.512 54.343 54.840 0.025 0.000 0.839 17 L CB 0.569 42.636 42.059 0.012 0.000 1.133 17 L HN 0.343 nan 8.230 nan 0.000 0.453 18 V N 3.408 123.357 119.914 0.058 0.000 2.531 18 V HA 0.185 4.309 4.120 0.007 0.000 0.301 18 V C -0.658 175.513 176.094 0.128 0.000 1.034 18 V CA -0.756 61.593 62.300 0.081 0.000 0.865 18 V CB 1.725 33.577 31.823 0.049 0.000 0.995 18 V HN 0.440 nan 8.190 nan 0.000 0.424 19 Y N 4.140 124.458 120.300 0.030 0.000 2.436 19 Y HA 0.306 4.860 4.550 0.007 0.000 0.336 19 Y C 1.449 177.371 175.900 0.037 0.000 1.049 19 Y CA 0.075 58.200 58.100 0.041 0.000 1.294 19 Y CB 1.485 39.991 38.460 0.077 0.000 1.179 19 Y HN 0.801 nan 8.280 nan 0.000 0.520 20 T N 1.691 115.993 114.554 -0.420 0.000 3.086 20 T HA 0.376 4.730 4.350 0.007 0.000 0.250 20 T C 0.821 175.150 174.700 -0.619 0.000 1.074 20 T CA 0.189 62.060 62.100 -0.381 0.000 0.988 20 T CB -0.385 68.399 68.868 -0.140 0.000 0.988 20 T HN 0.708 nan 8.240 nan 0.000 0.530 21 G N 1.193 109.177 108.800 -1.360 0.000 2.531 21 G HA2 0.517 4.481 3.960 0.007 0.000 0.281 21 G HA3 0.517 4.481 3.960 0.007 0.000 0.281 21 G C 0.188 174.723 174.900 -0.609 0.000 1.382 21 G CA -0.930 43.634 45.100 -0.893 0.000 1.045 21 G HN 0.355 nan 8.290 nan 0.000 0.533 22 K N -1.251 118.962 120.400 -0.313 0.000 2.374 22 K HA 0.197 4.521 4.320 0.007 0.000 0.202 22 K C -0.859 175.602 176.600 -0.232 0.000 1.040 22 K CA -0.006 56.102 56.287 -0.298 0.000 1.085 22 K CB 0.733 32.949 32.500 -0.473 0.000 0.873 22 K HN 0.374 nan 8.250 nan 0.000 0.539 23 Y N 1.395 121.873 120.300 0.298 0.000 2.350 23 Y HA 0.313 4.868 4.550 0.007 0.000 0.340 23 Y C 0.760 176.707 175.900 0.078 0.000 1.006 23 Y CA -0.736 57.474 58.100 0.184 0.000 1.166 23 Y CB 0.996 39.558 38.460 0.170 0.000 1.168 23 Y HN -0.113 nan 8.280 nan 0.000 0.502 24 R N 1.592 122.086 120.500 -0.009 0.000 2.544 24 R HA 0.145 4.490 4.340 0.007 0.000 0.426 24 R C 0.397 176.378 176.300 -0.531 0.000 0.943 24 R CA 0.011 55.752 56.100 -0.597 0.000 1.162 24 R CB 0.629 30.723 30.300 -0.343 0.000 1.588 24 R HN 0.714 nan 8.270 nan 0.000 0.563 25 E N 0.672 120.791 120.200 -0.135 0.000 2.276 25 E HA 0.021 4.376 4.350 0.007 0.000 0.193 25 E C -0.240 176.412 176.600 0.087 0.000 0.983 25 E CA 0.559 56.951 56.400 -0.014 0.000 0.861 25 E CB 0.422 30.145 29.700 0.039 0.000 0.817 25 E HN 0.201 nan 8.360 nan 0.000 0.485 26 D N -0.069 120.441 120.400 0.184 0.000 2.252 26 D HA 0.369 5.013 4.640 0.007 0.000 0.245 26 D C -1.118 175.418 176.300 0.393 0.000 1.009 26 D CA -0.375 53.756 54.000 0.217 0.000 0.870 26 D CB 1.851 42.717 40.800 0.110 0.000 1.251 26 D HN -0.129 nan 8.370 nan 0.000 0.460 27 F N 1.263 121.261 119.950 0.080 0.000 2.605 27 F HA 0.361 4.893 4.527 0.008 0.000 0.320 27 F C -1.366 174.417 175.800 -0.029 0.000 1.159 27 F CA -0.471 57.530 58.000 0.002 0.000 0.999 27 F CB 1.564 40.550 39.000 -0.023 0.000 1.258 27 F HN 0.365 nan 8.300 nan 0.000 0.464 28 E N 6.394 125.981 120.200 -1.022 0.000 2.401 28 E HA 0.499 4.853 4.350 0.007 0.000 0.283 28 E C -2.117 174.044 176.600 -0.732 0.000 1.053 28 E CA -0.608 55.303 56.400 -0.814 0.000 0.842 28 E CB 1.707 31.181 29.700 -0.376 0.000 1.222 28 E HN 0.636 nan 8.360 nan 0.000 0.429 29 I N 2.556 122.773 120.570 -0.588 0.000 2.465 29 I HA 0.410 4.584 4.170 0.007 0.000 0.291 29 I C -0.555 175.307 176.117 -0.424 0.000 1.014 29 I CA -0.662 60.371 61.300 -0.444 0.000 1.093 29 I CB 2.021 39.812 38.000 -0.348 0.000 1.267 29 I HN 0.484 nan 8.210 nan 0.000 0.431 30 E N 5.529 125.436 120.200 -0.489 0.000 2.218 30 E HA 0.634 4.988 4.350 0.007 0.000 0.263 30 E C -1.592 174.573 176.600 -0.725 0.000 0.879 30 E CA -0.529 55.527 56.400 -0.574 0.000 0.762 30 E CB 2.062 31.453 29.700 -0.514 0.000 1.166 30 E HN 0.380 nan 8.360 nan 0.000 0.415 34 Y N -0.210 120.199 120.300 0.182 0.000 2.689 34 Y HA 0.752 5.307 4.550 0.007 0.000 0.333 34 Y C -0.950 175.037 175.900 0.146 0.000 1.208 34 Y CA -0.658 57.565 58.100 0.205 0.000 1.055 34 Y CB 0.923 39.538 38.460 0.257 0.000 1.304 34 Y HN 0.624 nan 8.280 nan 0.000 0.455 35 S N 0.535 116.430 115.700 0.326 0.000 2.752 35 S HA 0.401 4.875 4.470 0.007 0.000 0.284 35 S C 0.047 174.784 174.600 0.227 0.000 1.189 35 S CA -0.478 57.846 58.200 0.208 0.000 0.835 35 S CB 1.229 64.494 63.200 0.108 0.000 1.192 35 S HN 1.160 nan 8.310 nan 0.000 0.506 36 I N 0.867 121.527 120.570 0.148 0.000 2.423 36 I HA -0.102 4.072 4.170 0.007 0.000 0.254 36 I C 1.752 177.932 176.117 0.105 0.000 1.151 36 I CA 1.684 63.052 61.300 0.113 0.000 1.421 36 I CB -0.149 37.894 38.000 0.072 0.000 1.079 36 I HN 0.790 nan 8.210 nan 0.000 0.431 37 E N 0.104 120.371 120.200 0.110 0.000 2.473 37 E HA 0.075 4.429 4.350 0.007 0.000 0.204 37 E C -0.082 176.592 176.600 0.123 0.000 0.994 37 E CA -0.005 56.454 56.400 0.099 0.000 0.945 37 E CB 0.474 30.221 29.700 0.077 0.000 0.990 37 E HN 0.625 nan 8.360 nan 0.000 0.493 38 E N -0.020 120.279 120.200 0.167 0.000 2.445 38 E HA 0.497 4.852 4.350 0.007 0.000 0.279 38 E C -1.227 175.569 176.600 0.326 0.000 1.018 38 E CA -1.072 55.449 56.400 0.202 0.000 0.816 38 E CB 1.780 31.566 29.700 0.143 0.000 1.356 38 E HN -0.025 nan 8.360 nan 0.000 0.462 39 F N 0.689 120.710 119.950 0.118 0.000 2.622 39 F HA 0.604 5.135 4.527 0.007 0.000 0.318 39 F C -1.847 174.015 175.800 0.102 0.000 1.135 39 F CA -0.700 57.380 58.000 0.133 0.000 1.015 39 F CB 1.887 40.933 39.000 0.077 0.000 1.275 39 F HN 0.423 nan 8.300 nan 0.000 0.457 40 R N 4.505 124.695 120.500 -0.515 0.000 2.670 40 R HA 0.528 4.872 4.340 0.007 0.000 0.289 40 R C -1.557 174.334 176.300 -0.683 0.000 0.965 40 R CA -0.575 55.212 56.100 -0.522 0.000 0.899 40 R CB 1.946 32.206 30.300 -0.067 0.000 1.173 40 R HN 0.963 nan 8.270 nan 0.000 0.456 41 E N 3.229 123.101 120.200 -0.547 0.000 2.343 41 E HA 0.592 4.946 4.350 0.007 0.000 0.278 41 E C -1.258 175.298 176.600 -0.074 0.000 0.910 41 E CA -0.850 55.350 56.400 -0.333 0.000 0.757 41 E CB 1.758 31.299 29.700 -0.264 0.000 1.218 41 E HN 0.361 nan 8.360 nan 0.000 0.435 42 F N -0.832 118.984 119.950 -0.223 0.000 2.713 42 F HA 0.655 5.186 4.527 0.007 0.000 0.311 42 F C -1.502 174.186 175.800 -0.187 0.000 1.141 42 F CA -1.170 56.728 58.000 -0.171 0.000 0.939 42 F CB 1.584 40.507 39.000 -0.129 0.000 1.325 42 F HN 0.285 nan 8.300 nan 0.000 0.453 43 K N 0.865 121.286 120.400 0.035 0.000 2.259 43 K HA 0.753 5.078 4.320 0.007 0.000 0.249 43 K C -1.185 175.451 176.600 0.060 0.000 0.942 43 K CA -0.990 55.245 56.287 -0.086 0.000 0.816 43 K CB 2.250 34.682 32.500 -0.114 0.000 1.155 43 K HN 0.877 nan 8.250 nan 0.000 0.428 44 T N -0.525 114.011 114.554 -0.031 0.000 2.885 44 T HA 0.201 4.555 4.350 0.007 0.000 0.322 44 T C -0.026 174.612 174.700 -0.102 0.000 1.387 44 T CA -0.515 61.597 62.100 0.021 0.000 1.041 44 T CB 1.395 70.369 68.868 0.177 0.000 1.287 44 T HN 0.704 nan 8.240 nan 0.000 0.491 45 T N -0.604 113.933 114.554 -0.030 0.000 3.044 45 T HA 0.288 4.642 4.350 0.007 0.000 0.260 45 T C 0.102 174.908 174.700 0.176 0.000 1.019 45 T CA -0.157 61.959 62.100 0.026 0.000 0.921 45 T CB 0.018 68.967 68.868 0.134 0.000 1.053 45 T HN 0.459 nan 8.240 nan 0.000 0.533 46 D N 1.532 121.993 120.400 0.101 0.000 2.396 46 D HA 0.243 4.887 4.640 0.007 0.000 0.225 46 D C 1.216 177.577 176.300 0.100 0.000 1.121 46 D CA -0.558 53.503 54.000 0.101 0.000 0.853 46 D CB 1.463 42.297 40.800 0.057 0.000 1.043 46 D HN -0.069 nan 8.370 nan 0.000 0.500 47 V N 4.603 124.587 119.914 0.118 0.000 2.490 47 V HA -0.171 3.953 4.120 0.007 0.000 0.250 47 V C 1.676 177.793 176.094 0.038 0.000 1.061 47 V CA 1.692 64.047 62.300 0.093 0.000 1.064 47 V CB -0.229 31.659 31.823 0.108 0.000 0.670 47 V HN 0.528 nan 8.190 nan 0.000 0.461 48 E N 0.744 120.947 120.200 0.004 0.000 2.209 48 E HA -0.165 4.189 4.350 0.007 0.000 0.196 48 E C 2.352 178.930 176.600 -0.037 0.000 0.993 48 E CA 1.543 57.907 56.400 -0.059 0.000 0.819 48 E CB -0.489 29.177 29.700 -0.055 0.000 0.745 48 E HN 0.867 nan 8.360 nan 0.000 0.477 49 S N 0.122 115.847 115.700 0.041 0.000 2.522 49 S HA -0.043 4.431 4.470 0.007 0.000 0.227 49 S C 2.008 176.778 174.600 0.283 0.000 0.986 49 S CA 0.774 59.034 58.200 0.100 0.000 0.929 49 S CB -0.157 63.095 63.200 0.086 0.000 0.769 49 S HN 0.193 nan 8.310 nan 0.000 0.529 50 V N -0.945 119.120 119.914 0.252 0.000 3.431 50 V HA 0.328 4.453 4.120 0.007 0.000 0.253 50 V C 1.960 178.276 176.094 0.369 0.000 1.184 50 V CA 0.245 62.767 62.300 0.370 0.000 1.104 50 V CB -0.861 31.042 31.823 0.133 0.000 0.799 50 V HN 0.427 nan 8.190 nan 0.000 0.462 51 L N 0.372 121.658 121.223 0.105 0.000 2.081 51 L HA -0.057 4.287 4.340 0.007 0.000 0.212 51 L C 0.081 176.898 176.870 -0.089 0.000 1.080 51 L CA 1.862 56.611 54.840 -0.152 0.000 0.754 51 L CB -2.159 39.374 42.059 -0.877 0.000 0.893 51 L HN 0.363 nan 8.230 nan 0.000 0.433 52 P HA -0.171 nan 4.420 nan 0.000 0.221 52 P C 1.362 178.599 177.300 -0.105 0.000 1.145 52 P CA 1.378 64.414 63.100 -0.107 0.000 0.795 52 P CB -0.070 31.482 31.700 -0.246 0.000 0.775 53 F N -0.692 119.320 119.950 0.103 0.000 2.604 53 F HA -0.000 4.531 4.527 0.007 0.000 0.298 53 F C 2.489 178.376 175.800 0.144 0.000 1.131 53 F CA 0.628 58.705 58.000 0.127 0.000 1.457 53 F CB -0.569 38.519 39.000 0.148 0.000 1.095 53 F HN -0.177 nan 8.300 nan 0.000 0.574 54 R N 0.774 121.410 120.500 0.227 0.000 2.119 54 R HA -0.209 4.136 4.340 0.007 0.000 0.246 54 R C 0.710 177.022 176.300 0.020 0.000 1.146 54 R CA 2.190 58.262 56.100 -0.047 0.000 0.962 54 R CB -0.327 29.654 30.300 -0.533 0.000 0.863 54 R HN 0.163 nan 8.270 nan 0.000 0.442 55 D N 0.164 120.568 120.400 0.007 0.000 2.358 55 D HA 0.019 4.663 4.640 0.007 0.000 0.224 55 D C -0.151 176.160 176.300 0.017 0.000 1.123 55 D CA 0.118 54.114 54.000 -0.008 0.000 0.833 55 D CB 0.506 41.282 40.800 -0.041 0.000 0.946 55 D HN 0.072 nan 8.370 nan 0.000 0.505 56 S N 0.635 116.373 115.700 0.063 0.000 2.546 56 S HA -0.007 4.467 4.470 0.007 0.000 0.290 56 S C 1.629 176.260 174.600 0.052 0.000 1.290 56 S CA -0.129 58.113 58.200 0.071 0.000 1.069 56 S CB 0.668 63.979 63.200 0.184 0.000 0.846 56 S HN 0.238 nan 8.310 nan 0.000 0.495 57 S N 3.049 118.767 115.700 0.030 0.000 2.522 57 S HA 0.056 4.530 4.470 0.007 0.000 0.227 57 S C 0.771 175.380 174.600 0.015 0.000 0.986 57 S CA 0.454 58.667 58.200 0.021 0.000 0.929 57 S CB -0.640 62.568 63.200 0.014 0.000 0.769 57 S HN 0.897 nan 8.310 nan 0.000 0.529 58 T N -0.486 114.076 114.554 0.013 0.000 2.918 58 T HA 0.633 4.987 4.350 0.007 0.000 0.286 58 T C -3.394 171.248 174.700 -0.096 0.000 1.026 58 T CA -2.684 59.395 62.100 -0.036 0.000 1.031 58 T CB 1.256 70.109 68.868 -0.025 0.000 1.046 58 T HN -0.153 nan 8.240 nan 0.000 0.479 59 P HA 0.256 nan 4.420 nan 0.000 0.264 59 P C -0.624 176.465 177.300 -0.351 0.000 1.183 59 P CA 0.066 62.953 63.100 -0.355 0.000 0.763 59 P CB 0.231 31.549 31.700 -0.636 0.000 0.807 60 T N 3.180 117.668 114.554 -0.110 0.000 2.928 60 T HA 0.269 4.624 4.350 0.007 0.000 0.296 60 T C -1.517 173.223 174.700 0.067 0.000 1.000 60 T CA -0.323 61.758 62.100 -0.032 0.000 0.989 60 T CB 0.631 69.512 68.868 0.022 0.000 1.005 60 T HN 0.309 nan 8.240 nan 0.000 0.442 61 W N 6.009 127.236 121.300 -0.121 0.000 2.316 61 W HA 0.629 5.293 4.660 0.006 0.000 0.308 61 W C -1.585 174.774 176.519 -0.267 0.000 1.106 61 W CA -2.092 55.162 57.345 -0.152 0.000 1.262 61 W CB -0.071 29.344 29.460 -0.075 0.000 1.233 61 W HN 0.523 nan 8.180 nan 0.000 0.447 62 I N 7.069 127.635 120.570 -0.008 0.000 2.359 62 I HA 0.074 4.248 4.170 0.007 0.000 0.284 62 I C -0.084 175.849 176.117 -0.307 0.000 1.018 62 I CA -0.647 60.483 61.300 -0.283 0.000 1.173 62 I CB 0.801 38.631 38.000 -0.283 0.000 1.326 62 I HN 0.313 nan 8.210 nan 0.000 0.462 63 N N 7.981 126.410 118.700 -0.451 0.000 2.485 63 N HA 0.419 5.163 4.740 0.007 0.000 0.243 63 N C -0.943 174.347 175.510 -0.367 0.000 0.987 63 N CA -0.296 52.527 53.050 -0.379 0.000 0.940 63 N CB 0.724 38.901 38.487 -0.517 0.000 1.122 63 N HN 0.443 nan 8.380 nan 0.000 0.509 64 I N 2.520 122.879 120.570 -0.351 0.000 2.297 64 I HA 0.191 4.365 4.170 0.007 0.000 0.291 64 I C 0.154 176.190 176.117 -0.134 0.000 1.033 64 I CA -0.263 60.877 61.300 -0.267 0.000 1.253 64 I CB 1.206 39.041 38.000 -0.275 0.000 1.396 64 I HN 0.305 nan 8.210 nan 0.000 0.476 65 T N 4.885 119.348 114.554 -0.152 0.000 2.758 65 T HA 0.588 4.942 4.350 0.007 0.000 0.285 65 T C 0.390 175.105 174.700 0.025 0.000 0.981 65 T CA -0.412 61.650 62.100 -0.064 0.000 0.965 65 T CB 1.268 70.078 68.868 -0.097 0.000 0.927 65 T HN 0.963 nan 8.240 nan 0.000 0.448 66 G N 3.201 112.043 108.800 0.070 0.000 2.953 66 G HA2 -0.150 3.814 3.960 0.007 0.000 0.203 66 G HA3 -0.150 3.814 3.960 0.007 0.000 0.203 66 G C 0.564 175.343 174.900 -0.201 0.000 1.094 66 G CA -0.157 44.974 45.100 0.052 0.000 1.016 66 G HN 0.923 nan 8.290 nan 0.000 0.535 67 I N -1.399 119.069 120.570 -0.170 0.000 3.176 67 I HA -0.003 4.171 4.170 0.007 0.000 0.275 67 I C 2.114 177.947 176.117 -0.473 0.000 1.298 67 I CA 1.296 62.465 61.300 -0.218 0.000 1.445 67 I CB -0.633 37.333 38.000 -0.056 0.000 1.075 67 I HN 0.528 nan 8.210 nan 0.000 0.482 68 H N 0.808 119.453 119.070 -0.709 0.000 2.492 68 H HA 0.021 4.580 4.556 0.006 0.000 0.296 68 H C 0.953 176.167 175.328 -0.190 0.000 1.095 68 H CA 0.647 56.368 56.048 -0.544 0.000 1.281 68 H CB -0.493 29.061 29.762 -0.348 0.000 1.374 68 H HN 0.189 nan 8.280 nan 0.000 0.545 69 R N 2.381 122.490 120.500 -0.653 0.000 3.247 69 R HA 0.014 4.359 4.340 0.007 0.000 0.212 69 R C 0.914 177.072 176.300 -0.237 0.000 1.604 69 R CA 0.699 56.520 56.100 -0.465 0.000 1.279 69 R CB -0.598 29.241 30.300 -0.767 0.000 1.277 69 R HN 0.721 nan 8.270 nan 0.000 0.669 70 T N -2.076 112.407 114.554 -0.117 0.000 2.881 70 T HA -0.190 4.164 4.350 0.007 0.000 0.270 70 T C 1.372 176.041 174.700 -0.052 0.000 1.068 70 T CA 1.443 63.514 62.100 -0.049 0.000 1.131 70 T CB 0.004 68.876 68.868 0.007 0.000 0.871 70 T HN 0.447 nan 8.240 nan 0.000 0.479 71 D N 1.566 121.919 120.400 -0.078 0.000 2.117 71 D HA -0.104 4.540 4.640 0.007 0.000 0.197 71 D C 2.133 178.401 176.300 -0.053 0.000 0.987 71 D CA 0.920 54.882 54.000 -0.064 0.000 0.829 71 D CB -0.808 39.943 40.800 -0.081 0.000 0.961 71 D HN 0.437 nan 8.370 nan 0.000 0.460 72 V N 0.992 120.849 119.914 -0.095 0.000 2.307 72 V HA -0.204 3.920 4.120 0.007 0.000 0.245 72 V C 2.984 179.112 176.094 0.057 0.000 1.045 72 V CA 1.222 63.507 62.300 -0.024 0.000 1.024 72 V CB -0.342 31.448 31.823 -0.054 0.000 0.651 72 V HN 0.101 nan 8.190 nan 0.000 0.449 73 V N -0.300 119.643 119.914 0.049 0.000 2.392 73 V HA -0.354 3.770 4.120 0.007 0.000 0.249 73 V C 2.385 178.508 176.094 0.047 0.000 1.059 73 V CA 2.430 64.786 62.300 0.093 0.000 1.051 73 V CB -0.664 31.169 31.823 0.017 0.000 0.658 73 V HN 0.613 nan 8.190 nan 0.000 0.455 74 Q N -0.217 119.593 119.800 0.016 0.000 2.119 74 Q HA -0.243 4.101 4.340 0.007 0.000 0.201 74 Q C 2.402 178.432 176.000 0.050 0.000 0.972 74 Q CA 1.583 57.394 55.803 0.013 0.000 0.847 74 Q CB -0.027 28.712 28.738 0.002 0.000 0.903 74 Q HN 0.473 nan 8.270 nan 0.000 0.433 75 R N -0.208 120.330 120.500 0.064 0.000 2.075 75 R HA -0.078 4.266 4.340 0.007 0.000 0.232 75 R C 1.957 178.360 176.300 0.173 0.000 1.126 75 R CA 1.598 57.755 56.100 0.095 0.000 0.963 75 R CB -0.830 29.508 30.300 0.063 0.000 0.858 75 R HN 0.183 nan 8.270 nan 0.000 0.435 76 V N 0.221 120.244 119.914 0.181 0.000 2.261 76 V HA -0.147 3.977 4.120 0.007 0.000 0.246 76 V C 2.284 178.568 176.094 0.317 0.000 1.047 76 V CA 2.180 64.647 62.300 0.278 0.000 1.015 76 V CB -1.221 30.706 31.823 0.173 0.000 0.642 76 V HN 0.634 nan 8.190 nan 0.000 0.446 77 G N 0.645 109.539 108.800 0.157 0.000 2.446 77 G HA2 -0.308 3.656 3.960 0.007 0.000 0.217 77 G HA3 -0.308 3.656 3.960 0.007 0.000 0.217 77 G C 1.405 176.353 174.900 0.080 0.000 1.168 77 G CA 1.161 46.298 45.100 0.061 0.000 0.771 77 G HN 0.737 nan 8.290 nan 0.000 0.551 78 E N -0.669 119.586 120.200 0.093 0.000 2.077 78 E HA -0.136 4.219 4.350 0.007 0.000 0.193 78 E C 2.239 178.896 176.600 0.096 0.000 0.989 78 E CA 0.917 57.356 56.400 0.065 0.000 0.800 78 E CB -0.543 29.195 29.700 0.063 0.000 0.746 78 E HN 0.397 nan 8.360 nan 0.000 0.452 79 F N 0.684 120.665 119.950 0.050 0.000 2.146 79 F HA -0.025 4.505 4.527 0.006 0.000 0.298 79 F C 1.680 177.421 175.800 -0.098 0.000 1.096 79 F CA 1.284 59.274 58.000 -0.017 0.000 1.275 79 F CB -0.066 38.938 39.000 0.007 0.000 1.008 79 F HN -0.088 nan 8.300 nan 0.000 0.480 80 F N -0.037 119.945 119.950 0.054 0.000 2.710 80 F HA 0.227 4.758 4.527 0.006 0.000 0.298 80 F C 1.835 177.533 175.800 -0.170 0.000 1.137 80 F CA 0.790 58.758 58.000 -0.053 0.000 1.444 80 F CB -0.221 38.773 39.000 -0.010 0.000 1.111 80 F HN 0.079 nan 8.300 nan 0.000 0.580 81 G N 0.877 109.651 108.800 -0.043 0.000 2.142 81 G HA2 -0.245 3.719 3.960 0.007 0.000 0.225 81 G HA3 -0.245 3.719 3.960 0.007 0.000 0.225 81 G C 0.063 174.820 174.900 -0.237 0.000 1.015 81 G CA 0.057 45.075 45.100 -0.136 0.000 0.716 81 G HN 0.199 nan 8.290 nan 0.000 0.508 82 T N 1.085 115.480 114.554 -0.264 0.000 2.851 82 T HA 0.420 4.774 4.350 0.007 0.000 0.298 82 T C 0.470 175.029 174.700 -0.235 0.000 0.977 82 T CA -0.090 61.766 62.100 -0.406 0.000 1.126 82 T CB 0.614 69.248 68.868 -0.390 0.000 0.916 82 T HN 0.387 nan 8.240 nan 0.000 0.529 83 H N 3.810 122.774 119.070 -0.177 0.000 2.848 83 H HA 0.121 4.681 4.556 0.006 0.000 0.341 83 H C -1.420 173.828 175.328 -0.133 0.000 1.060 83 H CA -1.444 54.545 56.048 -0.098 0.000 1.444 83 H CB 0.270 29.998 29.762 -0.056 0.000 1.446 83 H HN 0.399 nan 8.280 nan 0.000 0.583 84 P HA -0.224 nan 4.420 nan 0.000 0.217 84 P C 1.385 178.678 177.300 -0.011 0.000 1.151 84 P CA 1.235 64.330 63.100 -0.007 0.000 0.849 84 P CB 0.103 31.814 31.700 0.018 0.000 0.787 85 L N -3.459 117.786 121.223 0.038 0.000 2.131 85 L HA -0.085 4.259 4.340 0.007 0.000 0.210 85 L C 1.984 178.838 176.870 -0.026 0.000 1.092 85 L CA 1.829 56.691 54.840 0.038 0.000 0.759 85 L CB -1.721 40.393 42.059 0.092 0.000 0.903 85 L HN -0.188 nan 8.230 nan 0.000 0.435 86 V N 0.062 119.884 119.914 -0.154 0.000 2.488 86 V HA -0.124 4.001 4.120 0.007 0.000 0.246 86 V C 2.594 178.430 176.094 -0.430 0.000 1.046 86 V CA 1.553 63.581 62.300 -0.453 0.000 1.053 86 V CB -0.401 30.945 31.823 -0.795 0.000 0.679 86 V HN 0.466 nan 8.190 nan 0.000 0.458 87 L N 0.059 121.105 121.223 -0.295 0.000 2.141 87 L HA -0.181 4.163 4.340 0.007 0.000 0.209 87 L C 2.540 179.327 176.870 -0.138 0.000 1.094 87 L CA 1.854 56.539 54.840 -0.258 0.000 0.763 87 L CB -0.621 41.329 42.059 -0.182 0.000 0.908 87 L HN 0.444 nan 8.230 nan 0.000 0.437 88 E N 0.639 120.797 120.200 -0.070 0.000 2.085 88 E HA -0.261 4.093 4.350 0.007 0.000 0.194 88 E C 1.566 178.183 176.600 0.029 0.000 0.994 88 E CA 1.694 58.091 56.400 -0.004 0.000 0.801 88 E CB 0.112 29.826 29.700 0.022 0.000 0.743 88 E HN 0.428 nan 8.360 nan 0.000 0.453 89 D N 0.527 120.957 120.400 0.051 0.000 2.117 89 D HA -0.140 4.504 4.640 0.007 0.000 0.197 89 D C 2.086 178.490 176.300 0.174 0.000 0.987 89 D CA 0.950 55.052 54.000 0.169 0.000 0.829 89 D CB -0.268 40.762 40.800 0.383 0.000 0.961 89 D HN 0.310 nan 8.370 nan 0.000 0.460 90 I N 0.518 121.137 120.570 0.082 0.000 2.208 90 I HA -0.252 3.922 4.170 0.007 0.000 0.245 90 I C 2.166 178.313 176.117 0.049 0.000 1.097 90 I CA 0.911 62.219 61.300 0.013 0.000 1.363 90 I CB -0.119 37.673 38.000 -0.346 0.000 1.051 90 I HN -0.019 nan 8.210 nan 0.000 0.413 91 L N 0.035 121.283 121.223 0.042 0.000 2.478 91 L HA -0.043 4.301 4.340 0.007 0.000 0.223 91 L C 0.734 177.686 176.870 0.136 0.000 1.140 91 L CA 0.114 55.042 54.840 0.147 0.000 0.842 91 L CB -0.508 41.621 42.059 0.116 0.000 0.953 91 L HN 0.240 nan 8.230 nan 0.000 0.452 92 N N 0.100 118.846 118.700 0.076 0.000 2.462 92 N HA 0.078 4.822 4.740 0.007 0.000 0.242 92 N C 0.831 176.316 175.510 -0.041 0.000 1.010 92 N CA -0.252 52.809 53.050 0.019 0.000 0.939 92 N CB 1.429 39.954 38.487 0.063 0.000 1.127 92 N HN -0.015 nan 8.380 nan 0.000 0.509 93 V N 1.582 121.372 119.914 -0.207 0.000 3.383 93 V HA -0.007 4.117 4.120 0.007 0.000 0.272 93 V C 0.710 176.588 176.094 -0.360 0.000 1.181 93 V CA 1.130 63.271 62.300 -0.265 0.000 1.171 93 V CB -0.886 30.770 31.823 -0.277 0.000 0.800 93 V HN 0.616 nan 8.190 nan 0.000 0.515 94 H N -0.342 118.745 119.070 0.028 0.000 2.529 94 H HA 0.335 4.895 4.556 0.006 0.000 0.277 94 H C 0.675 176.023 175.328 0.033 0.000 1.004 94 H CA -0.138 55.925 56.048 0.025 0.000 1.167 94 H CB 0.084 29.853 29.762 0.013 0.000 1.445 94 H HN 0.527 nan 8.280 nan 0.000 0.554 95 Q N 1.420 121.274 119.800 0.091 0.000 2.432 95 Q HA 0.084 4.428 4.340 0.007 0.000 0.264 95 Q C 0.407 176.441 176.000 0.056 0.000 1.035 95 Q CA 0.108 55.958 55.803 0.078 0.000 0.908 95 Q CB 1.045 29.826 28.738 0.072 0.000 1.280 95 Q HN 0.191 nan 8.270 nan 0.000 0.455 96 R N 1.458 121.983 120.500 0.041 0.000 2.500 96 R HA 0.360 4.705 4.340 0.007 0.000 0.275 96 R C -2.123 174.171 176.300 -0.010 0.000 1.051 96 R CA -1.665 54.449 56.100 0.022 0.000 1.088 96 R CB -0.461 29.851 30.300 0.020 0.000 1.063 96 R HN 0.371 nan 8.270 nan 0.000 0.511 97 P HA 0.097 nan 4.420 nan 0.000 0.268 97 P C -1.071 176.192 177.300 -0.062 0.000 1.205 97 P CA 0.042 63.117 63.100 -0.042 0.000 0.771 97 P CB 0.521 32.204 31.700 -0.028 0.000 0.858 98 K N -0.260 120.074 120.400 -0.110 0.000 2.642 98 K HA 0.654 4.979 4.320 0.007 0.000 0.290 98 K C -1.947 174.547 176.600 -0.176 0.000 1.006 98 K CA -1.024 55.193 56.287 -0.118 0.000 0.869 98 K CB 0.930 33.363 32.500 -0.111 0.000 1.499 98 K HN 0.038 nan 8.250 nan 0.000 0.403 99 V N 0.589 120.418 119.914 -0.142 0.000 2.588 99 V HA 0.503 4.627 4.120 0.007 0.000 0.304 99 V C -1.045 174.899 176.094 -0.250 0.000 1.042 99 V CA -0.525 61.637 62.300 -0.231 0.000 0.877 99 V CB 1.455 33.176 31.823 -0.169 0.000 0.996 99 V HN 0.872 nan 8.190 nan 0.000 0.425 100 E N 3.088 123.096 120.200 -0.320 0.000 2.272 100 E HA 0.603 4.957 4.350 0.007 0.000 0.269 100 E C -1.970 174.436 176.600 -0.324 0.000 0.877 100 E CA -0.624 55.664 56.400 -0.186 0.000 0.755 100 E CB 1.825 31.568 29.700 0.073 0.000 1.192 100 E HN 0.521 nan 8.360 nan 0.000 0.422 101 F N 4.123 123.978 119.950 -0.159 0.000 2.361 101 F HA 0.425 4.956 4.527 0.007 0.000 0.364 101 F C -0.421 175.167 175.800 -0.352 0.000 1.117 101 F CA -0.490 57.435 58.000 -0.126 0.000 1.071 101 F CB 0.601 39.551 39.000 -0.083 0.000 1.188 101 F HN 0.368 nan 8.300 nan 0.000 0.464 102 F N 1.222 121.055 119.950 -0.193 0.000 2.411 102 F HA 0.231 4.761 4.527 0.005 0.000 0.324 102 F C 1.795 177.510 175.800 -0.142 0.000 1.086 102 F CA -0.514 57.276 58.000 -0.350 0.000 1.028 102 F CB 0.822 39.195 39.000 -1.046 0.000 1.284 102 F HN 0.518 nan 8.300 nan 0.000 0.501 103 E N 0.549 120.822 120.200 0.122 0.000 2.085 103 E HA -0.249 4.105 4.350 0.007 0.000 0.194 103 E C 0.582 177.280 176.600 0.164 0.000 0.994 103 E CA 2.046 58.524 56.400 0.129 0.000 0.801 103 E CB -0.122 29.664 29.700 0.144 0.000 0.743 103 E HN 0.722 nan 8.360 nan 0.000 0.453 104 N N -1.595 117.244 118.700 0.232 0.000 2.177 104 N HA 0.145 4.889 4.740 0.007 0.000 0.218 104 N C -1.134 174.624 175.510 0.413 0.000 1.182 104 N CA -0.193 53.030 53.050 0.289 0.000 0.882 104 N CB 0.909 39.572 38.487 0.294 0.000 1.052 104 N HN 0.188 nan 8.380 nan 0.000 0.519 105 Y N -3.584 116.865 120.300 0.248 0.000 2.677 105 Y HA 0.618 5.171 4.550 0.006 0.000 0.334 105 Y C -1.571 174.493 175.900 0.272 0.000 1.196 105 Y CA -1.485 56.745 58.100 0.217 0.000 1.059 105 Y CB 0.687 39.240 38.460 0.154 0.000 1.315 105 Y HN -0.380 nan 8.280 nan 0.000 0.455 106 V N 2.711 122.832 119.914 0.345 0.000 2.513 106 V HA 0.475 4.600 4.120 0.007 0.000 0.299 106 V C -1.138 175.157 176.094 0.334 0.000 1.035 106 V CA -0.566 61.821 62.300 0.145 0.000 0.889 106 V CB 1.497 33.310 31.823 -0.018 0.000 0.988 106 V HN 0.672 nan 8.190 nan 0.000 0.440 107 F N 6.092 126.097 119.950 0.093 0.000 2.467 107 F HA 0.764 5.295 4.527 0.007 0.000 0.336 107 F C -0.682 175.133 175.800 0.025 0.000 1.123 107 F CA -1.578 56.510 58.000 0.146 0.000 0.964 107 F CB 1.141 40.305 39.000 0.273 0.000 1.136 107 F HN 0.330 nan 8.300 nan 0.000 0.447 108 I N 6.686 127.078 120.570 -0.295 0.000 2.498 108 I HA 0.435 4.609 4.170 0.007 0.000 0.290 108 I C -1.186 174.653 176.117 -0.464 0.000 1.032 108 I CA -1.154 59.915 61.300 -0.385 0.000 1.073 108 I CB 2.118 40.030 38.000 -0.146 0.000 1.251 108 I HN 0.232 nan 8.210 nan 0.000 0.426 109 V N 7.065 126.711 119.914 -0.446 0.000 2.459 109 V HA 0.552 4.676 4.120 0.007 0.000 0.295 109 V C -0.065 175.973 176.094 -0.094 0.000 1.029 109 V CA -0.407 61.744 62.300 -0.249 0.000 0.874 109 V CB 1.821 33.494 31.823 -0.249 0.000 0.985 109 V HN 0.487 nan 8.190 nan 0.000 0.438 110 L N 4.478 125.700 121.223 -0.003 0.000 2.327 110 L HA 0.749 5.093 4.340 0.007 0.000 0.258 110 L C -0.342 176.579 176.870 0.084 0.000 1.024 110 L CA -0.962 53.912 54.840 0.056 0.000 0.825 110 L CB 2.417 44.547 42.059 0.118 0.000 1.386 110 L HN 0.448 nan 8.230 nan 0.000 0.417 114 T N 2.604 117.296 114.554 0.230 0.000 2.771 114 T HA 0.537 4.891 4.350 0.007 0.000 0.281 114 T C -1.169 173.690 174.700 0.265 0.000 0.982 114 T CA -0.490 61.725 62.100 0.192 0.000 0.978 114 T CB 0.374 69.251 68.868 0.015 0.000 0.930 114 T HN 0.430 nan 8.240 nan 0.000 0.447 115 Y N 0.794 121.100 120.300 0.011 0.000 2.420 115 Y HA 0.795 5.349 4.550 0.007 0.000 0.334 115 Y C -0.158 175.745 175.900 0.005 0.000 1.094 115 Y CA -1.240 56.865 58.100 0.010 0.000 1.126 115 Y CB 1.333 39.781 38.460 -0.020 0.000 1.217 115 Y HN 0.331 nan 8.280 nan 0.000 0.462 116 D N 3.574 124.021 120.400 0.079 0.000 2.584 116 D HA 0.145 4.789 4.640 0.007 0.000 0.238 116 D C -0.819 175.511 176.300 0.050 0.000 1.302 116 D CA -0.523 53.484 54.000 0.011 0.000 0.884 116 D CB 0.502 41.293 40.800 -0.015 0.000 1.456 116 D HN 0.774 nan 8.370 nan 0.000 0.528 121 E N 2.063 122.368 120.200 0.174 0.000 2.263 121 E HA 0.508 4.862 4.350 0.007 0.000 0.264 121 E C -1.129 175.558 176.600 0.145 0.000 0.923 121 E CA -1.233 55.264 56.400 0.162 0.000 0.802 121 E CB 3.438 33.230 29.700 0.153 0.000 1.228 121 E HN 0.465 nan 8.360 nan 0.000 0.417 122 L N 1.752 123.079 121.223 0.173 0.000 2.381 122 L HA 0.316 4.660 4.340 0.007 0.000 0.274 122 L C -0.332 176.727 176.870 0.316 0.000 0.988 122 L CA -0.197 54.785 54.840 0.236 0.000 0.824 122 L CB 1.549 43.730 42.059 0.203 0.000 1.263 122 L HN 0.399 nan 8.230 nan 0.000 0.410 123 E N 1.380 121.741 120.200 0.267 0.000 2.319 123 E HA 0.499 4.853 4.350 0.007 0.000 0.268 123 E C -0.910 175.763 176.600 0.121 0.000 1.050 123 E CA -0.426 56.102 56.400 0.214 0.000 0.878 123 E CB 1.591 31.393 29.700 0.171 0.000 1.066 123 E HN 0.459 nan 8.360 nan 0.000 0.406 124 S N 1.248 116.932 115.700 -0.026 0.000 2.503 124 S HA 0.319 4.794 4.470 0.007 0.000 0.301 124 S C -1.250 173.289 174.600 -0.102 0.000 1.087 124 S CA -0.694 57.292 58.200 -0.358 0.000 1.042 124 S CB 0.823 63.762 63.200 -0.434 0.000 1.043 124 S HN 0.550 nan 8.310 nan 0.000 0.489 125 E N 3.000 123.123 120.200 -0.130 0.000 2.356 125 E HA 0.375 4.730 4.350 0.007 0.000 0.275 125 E C -1.272 175.342 176.600 0.023 0.000 0.904 125 E CA -0.885 55.521 56.400 0.010 0.000 0.757 125 E CB 1.308 30.988 29.700 -0.033 0.000 1.232 125 E HN 0.609 nan 8.360 nan 0.000 0.442 126 Q N 1.890 121.741 119.800 0.084 0.000 2.259 126 Q HA 0.440 4.785 4.340 0.007 0.000 0.249 126 Q C -1.376 174.704 176.000 0.133 0.000 0.914 126 Q CA -0.702 55.156 55.803 0.091 0.000 0.904 126 Q CB 1.539 30.332 28.738 0.092 0.000 1.213 126 Q HN 0.465 nan 8.270 nan 0.000 0.428 127 V N 2.954 122.954 119.914 0.143 0.000 2.531 127 V HA 0.400 4.524 4.120 0.007 0.000 0.301 127 V C -0.674 175.524 176.094 0.173 0.000 1.034 127 V CA -0.684 61.730 62.300 0.190 0.000 0.865 127 V CB 1.930 33.902 31.823 0.248 0.000 0.995 127 V HN 0.790 nan 8.190 nan 0.000 0.424 128 S N 5.112 120.956 115.700 0.239 0.000 2.593 128 S HA 0.835 5.309 4.470 0.007 0.000 0.297 128 S C -0.657 174.133 174.600 0.316 0.000 1.112 128 S CA -0.582 57.774 58.200 0.260 0.000 1.043 128 S CB 1.382 64.800 63.200 0.363 0.000 1.054 128 S HN 0.521 nan 8.310 nan 0.000 0.516 129 L N 2.505 123.874 121.223 0.244 0.000 2.401 129 L HA 0.646 4.990 4.340 0.007 0.000 0.266 129 L C -1.146 175.902 176.870 0.297 0.000 0.991 129 L CA -0.595 54.358 54.840 0.188 0.000 0.818 129 L CB 1.659 43.725 42.059 0.011 0.000 1.321 129 L HN 0.494 nan 8.230 nan 0.000 0.413 130 I N 3.459 124.174 120.570 0.243 0.000 2.466 130 I HA 0.288 4.462 4.170 0.007 0.000 0.289 130 I C -0.989 175.192 176.117 0.107 0.000 1.026 130 I CA -0.659 60.779 61.300 0.231 0.000 1.078 130 I CB 2.484 40.583 38.000 0.165 0.000 1.249 130 I HN 0.328 nan 8.210 nan 0.000 0.429 131 L N 6.829 128.135 121.223 0.137 0.000 2.255 131 L HA 0.554 4.898 4.340 0.007 0.000 0.289 131 L C -0.278 176.692 176.870 0.166 0.000 1.046 131 L CA 0.508 55.400 54.840 0.087 0.000 0.816 131 L CB 1.127 43.211 42.059 0.042 0.000 1.197 131 L HN 0.618 nan 8.230 nan 0.000 0.427 132 T N 4.496 119.137 114.554 0.144 0.000 2.928 132 T HA 0.504 4.858 4.350 0.007 0.000 0.296 132 T C 0.199 175.006 174.700 0.178 0.000 1.000 132 T CA -0.107 62.111 62.100 0.197 0.000 0.989 132 T CB 0.540 69.515 68.868 0.177 0.000 1.005 132 T HN 0.835 nan 8.240 nan 0.000 0.442 133 K N 3.031 123.524 120.400 0.155 0.000 1.699 133 K HA -0.228 4.096 4.320 0.007 0.000 0.127 133 K C 0.076 176.734 176.600 0.096 0.000 1.157 133 K CA 1.778 58.135 56.287 0.115 0.000 0.341 133 K CB -1.057 31.507 32.500 0.106 0.000 0.645 133 K HN 0.646 nan 8.250 nan 0.000 0.848 134 N N 0.473 119.229 118.700 0.092 0.000 2.273 134 N HA 0.195 4.939 4.740 0.007 0.000 0.231 134 N C -0.781 174.768 175.510 0.064 0.000 1.134 134 N CA 0.128 53.214 53.050 0.060 0.000 0.856 134 N CB 0.056 38.567 38.487 0.039 0.000 1.068 134 N HN 0.208 nan 8.380 nan 0.000 0.510 135 C N 0.584 119.947 119.300 0.105 0.000 2.456 135 C HA 0.529 4.993 4.460 0.007 0.000 0.325 135 C C 0.441 175.447 174.990 0.028 0.000 1.217 135 C CA -0.720 58.357 59.018 0.098 0.000 1.687 135 C CB 2.019 29.890 27.740 0.218 0.000 2.270 135 C HN 0.011 nan 8.230 nan 0.000 0.499 136 V N 5.277 125.180 119.914 -0.018 0.000 2.328 136 V HA 0.361 4.485 4.120 0.007 0.000 0.278 136 V C 0.181 176.220 176.094 -0.091 0.000 1.021 136 V CA -0.081 62.172 62.300 -0.079 0.000 0.838 136 V CB 0.687 32.401 31.823 -0.181 0.000 0.999 136 V HN 0.677 nan 8.190 nan 0.000 0.447 140 Q N 2.246 122.155 119.800 0.183 0.000 2.416 140 Q HA 0.461 4.805 4.340 0.007 0.000 0.279 140 Q C 0.132 176.201 176.000 0.115 0.000 1.101 140 Q CA -0.938 54.952 55.803 0.145 0.000 0.830 140 Q CB 2.957 31.756 28.738 0.101 0.000 1.402 140 Q HN 0.707 nan 8.270 nan 0.000 0.445 141 E N 0.455 120.716 120.200 0.103 0.000 2.140 141 E HA -0.010 4.344 4.350 0.007 0.000 0.191 141 E C -0.137 176.501 176.600 0.063 0.000 0.973 141 E CA 0.748 57.221 56.400 0.122 0.000 0.829 141 E CB 0.487 30.349 29.700 0.271 0.000 0.781 141 E HN 0.370 nan 8.360 nan 0.000 0.466 142 K N 0.282 120.650 120.400 -0.053 0.000 2.536 142 K HA 0.389 4.713 4.320 0.007 0.000 0.269 142 K C -0.768 175.786 176.600 -0.078 0.000 0.965 142 K CA -0.766 55.467 56.287 -0.090 0.000 0.860 142 K CB 1.405 33.723 32.500 -0.303 0.000 1.423 142 K HN -0.179 nan 8.250 nan 0.000 0.438 143 I N 1.325 121.861 120.570 -0.058 0.000 2.775 143 I HA 0.191 4.365 4.170 0.007 0.000 0.290 143 I C 0.546 176.618 176.117 -0.076 0.000 1.203 143 I CA 1.583 62.847 61.300 -0.060 0.000 1.433 143 I CB 0.201 38.169 38.000 -0.053 0.000 1.354 143 I HN 0.939 nan 8.210 nan 0.000 0.579 144 G N 4.450 113.214 108.800 -0.060 0.000 3.363 144 G HA2 0.205 4.169 3.960 0.007 0.000 0.685 144 G HA3 0.205 4.169 3.960 0.007 0.000 0.685 144 G C -1.378 173.495 174.900 -0.045 0.000 1.199 144 G CA -0.440 44.617 45.100 -0.073 0.000 0.946 144 G HN 1.019 nan 8.290 nan 0.000 0.558 145 D N -1.515 118.863 120.400 -0.036 0.000 2.713 145 D HA 0.567 5.211 4.640 0.007 0.000 0.306 145 D C 0.724 176.928 176.300 -0.160 0.000 1.299 145 D CA 0.145 54.102 54.000 -0.071 0.000 0.823 145 D CB 0.886 41.746 40.800 0.100 0.000 1.353 145 D HN 1.455 nan 8.370 nan 0.000 0.447 146 V N -1.908 117.702 119.914 -0.507 0.000 3.342 146 V HA 0.389 4.513 4.120 0.007 0.000 0.322 146 V C 0.094 175.932 176.094 -0.426 0.000 1.370 146 V CA 0.015 62.063 62.300 -0.421 0.000 1.170 146 V CB -1.245 30.318 31.823 -0.435 0.000 1.101 146 V HN 0.415 nan 8.190 nan 0.000 0.442 147 F N 0.144 120.168 119.950 0.124 0.000 2.727 147 F HA 0.360 4.891 4.527 0.007 0.000 0.302 147 F C 1.720 177.629 175.800 0.183 0.000 1.097 147 F CA -0.455 57.644 58.000 0.165 0.000 1.330 147 F CB -0.415 38.778 39.000 0.321 0.000 1.084 147 F HN 0.156 nan 8.300 nan 0.000 0.578 148 D N 1.471 121.993 120.400 0.204 0.000 2.123 148 D HA -0.147 4.497 4.640 0.007 0.000 0.196 148 D C -0.387 175.991 176.300 0.130 0.000 0.992 148 D CA 1.500 55.589 54.000 0.148 0.000 0.833 148 D CB -1.423 39.426 40.800 0.082 0.000 0.954 148 D HN 0.181 nan 8.370 nan 0.000 0.455 149 P HA -0.106 nan 4.420 nan 0.000 0.216 149 P C 1.693 179.037 177.300 0.073 0.000 1.150 149 P CA 0.709 63.853 63.100 0.073 0.000 0.843 149 P CB 0.147 31.875 31.700 0.048 0.000 0.787 150 V N -0.379 119.606 119.914 0.117 0.000 2.379 150 V HA -0.182 3.942 4.120 0.007 0.000 0.245 150 V C 2.412 178.580 176.094 0.124 0.000 1.044 150 V CA 1.602 63.953 62.300 0.084 0.000 1.036 150 V CB -0.949 30.889 31.823 0.025 0.000 0.664 150 V HN 0.060 nan 8.190 nan 0.000 0.453 151 R N -0.008 120.635 120.500 0.238 0.000 2.091 151 R HA -0.156 4.188 4.340 0.007 0.000 0.238 151 R C 2.320 178.550 176.300 -0.116 0.000 1.136 151 R CA 1.482 57.649 56.100 0.111 0.000 0.959 151 R CB -0.307 30.029 30.300 0.060 0.000 0.856 151 R HN 0.515 nan 8.270 nan 0.000 0.437 152 E N 0.547 120.709 120.200 -0.063 0.000 2.072 152 E HA -0.132 4.222 4.350 0.007 0.000 0.191 152 E C 2.040 178.561 176.600 -0.131 0.000 0.985 152 E CA 0.969 57.313 56.400 -0.094 0.000 0.801 152 E CB -0.095 29.666 29.700 0.102 0.000 0.750 152 E HN 0.347 nan 8.360 nan 0.000 0.452 153 R N 0.311 120.764 120.500 -0.078 0.000 2.120 153 R HA -0.018 4.326 4.340 0.007 0.000 0.234 153 R C 2.514 178.681 176.300 -0.223 0.000 1.123 153 R CA 0.824 56.871 56.100 -0.088 0.000 0.975 153 R CB -0.291 29.985 30.300 -0.041 0.000 0.866 153 R HN 0.200 nan 8.270 nan 0.000 0.446 154 I N 0.409 120.772 120.570 -0.344 0.000 2.163 154 I HA -0.242 3.933 4.170 0.007 0.000 0.240 154 I C 2.497 178.111 176.117 -0.838 0.000 1.081 154 I CA 1.273 62.231 61.300 -0.570 0.000 1.353 154 I CB -0.274 37.379 38.000 -0.578 0.000 1.054 154 I HN 0.093 nan 8.210 nan 0.000 0.407 155 R N 0.098 119.988 120.500 -1.017 0.000 2.091 155 R HA -0.180 4.165 4.340 0.007 0.000 0.238 155 R C 1.450 177.181 176.300 -0.948 0.000 1.136 155 R CA 1.550 56.821 56.100 -1.381 0.000 0.959 155 R CB -0.294 29.131 30.300 -1.457 0.000 0.856 155 R HN 0.351 nan 8.270 nan 0.000 0.437 156 Y N -0.152 119.994 120.300 -0.256 0.000 2.524 156 Y HA 0.181 4.735 4.550 0.007 0.000 0.266 156 Y C 0.210 176.044 175.900 -0.111 0.000 1.180 156 Y CA -1.214 56.804 58.100 -0.136 0.000 1.244 156 Y CB -0.421 37.987 38.460 -0.087 0.000 1.125 156 Y HN 0.057 nan 8.280 nan 0.000 0.524 157 N N 1.795 120.447 118.700 -0.080 0.000 2.714 157 N HA -0.245 4.500 4.740 0.007 0.000 0.253 157 N C -0.712 174.793 175.510 -0.009 0.000 1.024 157 N CA 0.361 53.377 53.050 -0.056 0.000 0.726 157 N CB -0.579 37.901 38.487 -0.012 0.000 0.908 157 N HN 0.386 nan 8.380 nan 0.000 0.542 158 R N 0.072 120.566 120.500 -0.010 0.000 2.536 158 R HA 0.627 4.971 4.340 0.007 0.000 0.279 158 R C 1.496 177.802 176.300 0.010 0.000 1.001 158 R CA -0.207 55.901 56.100 0.014 0.000 1.027 158 R CB 0.663 30.982 30.300 0.032 0.000 1.096 158 R HN 0.357 nan 8.270 nan 0.000 0.502 159 G N 1.719 110.532 108.800 0.021 0.000 2.582 159 G HA2 -0.338 3.627 3.960 0.007 0.000 0.288 159 G HA3 -0.338 3.627 3.960 0.007 0.000 0.288 159 G C 0.528 175.439 174.900 0.020 0.000 1.247 159 G CA 0.491 45.612 45.100 0.034 0.000 0.972 159 G HN 0.781 nan 8.290 nan 0.000 0.557 160 I N -1.869 118.715 120.570 0.024 0.000 4.081 160 I HA 0.529 4.704 4.170 0.007 0.000 0.333 160 I C 2.023 178.104 176.117 -0.059 0.000 1.413 160 I CA 0.152 61.424 61.300 -0.047 0.000 1.110 160 I CB 0.135 38.058 38.000 -0.129 0.000 1.082 160 I HN 0.533 nan 8.210 nan 0.000 0.402 161 I N 1.859 122.473 120.570 0.073 0.000 2.194 161 I HA -0.268 3.906 4.170 0.007 0.000 0.246 161 I C 2.530 178.702 176.117 0.092 0.000 1.093 161 I CA 1.534 62.934 61.300 0.166 0.000 1.355 161 I CB -0.049 38.029 38.000 0.130 0.000 1.046 161 I HN 0.281 nan 8.210 nan 0.000 0.413 162 R N 0.952 121.449 120.500 -0.005 0.000 2.193 162 R HA -0.150 4.194 4.340 0.007 0.000 0.229 162 R C 1.874 178.288 176.300 0.189 0.000 1.110 162 R CA 1.064 57.223 56.100 0.099 0.000 0.988 162 R CB -0.406 29.911 30.300 0.028 0.000 0.871 162 R HN 0.534 nan 8.270 nan 0.000 0.458 163 K N -0.057 120.390 120.400 0.079 0.000 2.323 163 K HA 0.077 4.401 4.320 0.007 0.000 0.197 163 K C 0.517 177.130 176.600 0.023 0.000 1.043 163 K CA 0.316 56.627 56.287 0.041 0.000 0.997 163 K CB 0.383 32.873 32.500 -0.017 0.000 0.807 163 K HN -0.088 nan 8.250 nan 0.000 0.497 164 K N 1.569 121.973 120.400 0.007 0.000 2.090 164 K HA 0.278 4.602 4.320 0.007 0.000 0.249 164 K C 0.458 177.122 176.600 0.106 0.000 0.995 164 K CA -0.314 55.955 56.287 -0.030 0.000 0.914 164 K CB 1.229 33.544 32.500 -0.309 0.000 1.057 164 K HN -0.011 nan 8.250 nan 0.000 0.462 165 R N -0.185 120.365 120.500 0.083 0.000 2.668 165 R HA 0.207 4.551 4.340 0.007 0.000 0.268 165 R C 1.440 177.790 176.300 0.084 0.000 1.232 165 R CA 0.030 56.170 56.100 0.067 0.000 1.166 165 R CB 0.091 30.421 30.300 0.049 0.000 1.179 165 R HN 0.744 nan 8.270 nan 0.000 0.606 166 A N 1.073 123.906 122.820 0.021 0.000 2.067 166 A HA -0.170 4.154 4.320 0.007 0.000 0.219 166 A C 1.481 179.021 177.584 -0.074 0.000 1.158 166 A CA 1.747 53.777 52.037 -0.013 0.000 0.661 166 A CB -0.567 18.419 19.000 -0.023 0.000 0.801 166 A HN 0.841 nan 8.150 nan 0.000 0.452 167 D N -1.200 119.150 120.400 -0.084 0.000 2.117 167 D HA -0.255 4.390 4.640 0.007 0.000 0.197 167 D C 1.720 177.726 176.300 -0.489 0.000 0.987 167 D CA 1.548 55.369 54.000 -0.298 0.000 0.829 167 D CB -0.854 39.830 40.800 -0.193 0.000 0.961 167 D HN 0.533 nan 8.370 nan 0.000 0.460 168 Y N 0.716 120.894 120.300 -0.204 0.000 2.224 168 Y HA -0.100 4.454 4.550 0.007 0.000 0.289 168 Y C 2.270 178.122 175.900 -0.081 0.000 1.146 168 Y CA 1.003 59.080 58.100 -0.038 0.000 1.182 168 Y CB -0.284 38.221 38.460 0.075 0.000 0.983 168 Y HN 0.015 nan 8.280 nan 0.000 0.524 169 L N -0.129 121.085 121.223 -0.016 0.000 2.012 169 L HA -0.188 4.156 4.340 0.007 0.000 0.210 169 L C 2.262 178.935 176.870 -0.328 0.000 1.073 169 L CA 1.810 56.575 54.840 -0.125 0.000 0.748 169 L CB -1.320 40.721 42.059 -0.030 0.000 0.891 169 L HN 0.375 nan 8.230 nan 0.000 0.431 170 L N -1.045 119.967 121.223 -0.352 0.000 1.971 170 L HA -0.279 4.065 4.340 0.007 0.000 0.215 170 L C 2.419 179.116 176.870 -0.289 0.000 1.072 170 L CA 2.016 56.633 54.840 -0.372 0.000 0.758 170 L CB -1.034 40.788 42.059 -0.394 0.000 0.889 170 L HN 0.360 nan 8.230 nan 0.000 0.433 171 Y N -0.385 119.801 120.300 -0.190 0.000 2.165 171 Y HA -0.194 4.360 4.550 0.007 0.000 0.286 171 Y C 2.846 178.574 175.900 -0.287 0.000 1.155 171 Y CA 1.219 59.189 58.100 -0.216 0.000 1.164 171 Y CB -1.516 36.812 38.460 -0.219 0.000 0.978 171 Y HN 0.224 nan 8.280 nan 0.000 0.513 172 S N 0.103 115.636 115.700 -0.279 0.000 2.368 172 S HA -0.147 4.328 4.470 0.007 0.000 0.225 172 S C 2.166 176.658 174.600 -0.181 0.000 1.030 172 S CA 1.244 59.271 58.200 -0.288 0.000 0.999 172 S CB -0.648 62.342 63.200 -0.350 0.000 0.844 172 S HN 0.351 nan 8.310 nan 0.000 0.459 173 L N 0.883 121.947 121.223 -0.264 0.000 2.046 173 L HA -0.091 4.253 4.340 0.007 0.000 0.208 173 L C 2.190 179.082 176.870 0.036 0.000 1.077 173 L CA 1.136 55.832 54.840 -0.240 0.000 0.747 173 L CB -0.585 41.086 42.059 -0.647 0.000 0.896 173 L HN 0.290 nan 8.230 nan 0.000 0.432 174 I N -0.061 120.503 120.570 -0.010 0.000 2.226 174 I HA -0.305 3.869 4.170 0.007 0.000 0.245 174 I C 2.223 178.377 176.117 0.062 0.000 1.100 174 I CA 1.574 62.916 61.300 0.069 0.000 1.374 174 I CB -0.355 37.678 38.000 0.055 0.000 1.057 174 I HN 0.301 nan 8.210 nan 0.000 0.413 175 D N 1.081 121.482 120.400 0.002 0.000 2.123 175 D HA -0.212 4.432 4.640 0.007 0.000 0.196 175 D C 2.178 178.467 176.300 -0.019 0.000 0.992 175 D CA 1.585 55.561 54.000 -0.040 0.000 0.833 175 D CB 0.069 40.820 40.800 -0.081 0.000 0.954 175 D HN 0.309 nan 8.370 nan 0.000 0.455 176 A N -0.158 122.681 122.820 0.032 0.000 1.933 176 A HA -0.112 4.212 4.320 0.007 0.000 0.218 176 A C 2.121 179.709 177.584 0.007 0.000 1.175 176 A CA 1.327 53.388 52.037 0.039 0.000 0.628 176 A CB -0.828 18.256 19.000 0.140 0.000 0.814 176 A HN 0.401 nan 8.150 nan 0.000 0.444 177 L N -0.132 121.146 121.223 0.092 0.000 2.056 177 L HA -0.068 4.277 4.340 0.007 0.000 0.207 177 L C 2.404 179.382 176.870 0.180 0.000 1.078 177 L CA 1.725 56.619 54.840 0.090 0.000 0.749 177 L CB -0.613 41.588 42.059 0.237 0.000 0.901 177 L HN 0.154 nan 8.230 nan 0.000 0.433 178 V N 0.038 120.036 119.914 0.140 0.000 2.287 178 V HA -0.346 3.778 4.120 0.007 0.000 0.248 178 V C 2.378 178.488 176.094 0.026 0.000 1.053 178 V CA 2.097 64.457 62.300 0.101 0.000 1.027 178 V CB -0.826 30.943 31.823 -0.091 0.000 0.646 178 V HN 0.552 nan 8.190 nan 0.000 0.447 179 D N -0.046 120.307 120.400 -0.077 0.000 2.104 179 D HA -0.240 4.405 4.640 0.007 0.000 0.194 179 D C 1.873 178.167 176.300 -0.011 0.000 0.994 179 D CA 1.739 55.684 54.000 -0.091 0.000 0.830 179 D CB -0.225 40.520 40.800 -0.092 0.000 0.959 179 D HN 0.556 nan 8.370 nan 0.000 0.452 180 D N -1.745 118.618 120.400 -0.061 0.000 2.104 180 D HA -0.218 4.426 4.640 0.007 0.000 0.194 180 D C 1.809 178.021 176.300 -0.146 0.000 0.994 180 D CA 1.188 55.079 54.000 -0.182 0.000 0.830 180 D CB -0.262 40.352 40.800 -0.310 0.000 0.959 180 D HN 0.371 nan 8.370 nan 0.000 0.452 181 Y N -0.989 119.343 120.300 0.053 0.000 2.165 181 Y HA -0.158 4.396 4.550 0.007 0.000 0.286 181 Y C 2.067 178.044 175.900 0.128 0.000 1.155 181 Y CA 0.953 59.110 58.100 0.095 0.000 1.164 181 Y CB -0.269 38.284 38.460 0.155 0.000 0.978 181 Y HN 0.038 nan 8.280 nan 0.000 0.513 182 F N -1.252 118.738 119.950 0.066 0.000 2.186 182 F HA -0.201 4.330 4.527 0.007 0.000 0.299 182 F C 2.287 178.073 175.800 -0.025 0.000 1.090 182 F CA 0.853 58.859 58.000 0.010 0.000 1.307 182 F CB -1.139 37.849 39.000 -0.019 0.000 1.019 182 F HN -0.198 nan 8.300 nan 0.000 0.489 183 V N -0.188 119.795 119.914 0.116 0.000 2.343 183 V HA -0.260 3.864 4.120 0.007 0.000 0.247 183 V C 2.373 178.428 176.094 -0.064 0.000 1.051 183 V CA 1.485 63.781 62.300 -0.007 0.000 1.036 183 V CB -0.746 31.029 31.823 -0.081 0.000 0.654 183 V HN 0.268 nan 8.190 nan 0.000 0.451 184 L N -0.292 120.868 121.223 -0.105 0.000 2.012 184 L HA -0.151 4.193 4.340 0.007 0.000 0.210 184 L C 2.188 179.004 176.870 -0.090 0.000 1.073 184 L CA 1.899 56.651 54.840 -0.147 0.000 0.748 184 L CB -0.620 41.309 42.059 -0.217 0.000 0.891 184 L HN 0.202 nan 8.230 nan 0.000 0.431 185 L N -0.640 120.561 121.223 -0.036 0.000 2.131 185 L HA -0.222 4.122 4.340 0.007 0.000 0.210 185 L C 2.582 179.435 176.870 -0.029 0.000 1.092 185 L CA 1.594 56.421 54.840 -0.022 0.000 0.759 185 L CB -0.454 41.600 42.059 -0.010 0.000 0.903 185 L HN 0.464 nan 8.230 nan 0.000 0.435 186 E N 0.320 120.504 120.200 -0.026 0.000 2.072 186 E HA -0.220 4.134 4.350 0.007 0.000 0.191 186 E C 2.132 178.709 176.600 -0.038 0.000 0.985 186 E CA 1.039 57.427 56.400 -0.021 0.000 0.801 186 E CB 0.189 29.887 29.700 -0.003 0.000 0.750 186 E HN 0.382 nan 8.360 nan 0.000 0.452 187 K N 0.242 120.610 120.400 -0.054 0.000 2.057 187 K HA -0.105 4.220 4.320 0.007 0.000 0.206 187 K C 2.203 178.757 176.600 -0.077 0.000 1.050 187 K CA 1.295 57.544 56.287 -0.064 0.000 0.935 187 K CB -0.110 32.344 32.500 -0.077 0.000 0.715 187 K HN 0.225 nan 8.250 nan 0.000 0.439 188 I N 1.531 122.048 120.570 -0.089 0.000 2.226 188 I HA -0.286 3.889 4.170 0.007 0.000 0.245 188 I C 1.626 177.695 176.117 -0.081 0.000 1.100 188 I CA 1.240 62.480 61.300 -0.100 0.000 1.374 188 I CB -0.325 37.614 38.000 -0.101 0.000 1.057 188 I HN 0.123 nan 8.210 nan 0.000 0.413 189 D N 0.799 121.159 120.400 -0.066 0.000 2.144 189 D HA -0.163 4.481 4.640 0.007 0.000 0.200 189 D C 1.780 178.048 176.300 -0.053 0.000 0.978 189 D CA 1.161 55.124 54.000 -0.063 0.000 0.833 189 D CB -0.339 40.428 40.800 -0.055 0.000 0.961 189 D HN 0.270 nan 8.370 nan 0.000 0.470 190 D N 0.363 120.735 120.400 -0.047 0.000 2.144 190 D HA -0.103 4.541 4.640 0.007 0.000 0.200 190 D C 1.953 178.229 176.300 -0.041 0.000 0.978 190 D CA 0.676 54.653 54.000 -0.038 0.000 0.833 190 D CB 0.015 40.796 40.800 -0.032 0.000 0.961 190 D HN 0.147 nan 8.370 nan 0.000 0.470 191 E N 0.314 120.483 120.200 -0.052 0.000 2.072 191 E HA -0.031 4.323 4.350 0.007 0.000 0.190 191 E C 2.436 179.009 176.600 -0.045 0.000 0.982 191 E CA 0.142 56.512 56.400 -0.050 0.000 0.803 191 E CB -0.091 29.563 29.700 -0.077 0.000 0.755 191 E HN 0.364 nan 8.360 nan 0.000 0.453 192 I N 1.482 122.020 120.570 -0.053 0.000 2.163 192 I HA -0.287 3.887 4.170 0.007 0.000 0.243 192 I C 1.936 178.027 176.117 -0.044 0.000 1.085 192 I CA 1.172 62.444 61.300 -0.047 0.000 1.347 192 I CB -0.249 37.717 38.000 -0.056 0.000 1.044 192 I HN -0.015 nan 8.210 nan 0.000 0.408 193 D N 0.616 120.990 120.400 -0.043 0.000 2.106 193 D HA -0.163 4.481 4.640 0.007 0.000 0.191 193 D C 2.340 178.619 176.300 -0.035 0.000 0.997 193 D CA 1.208 55.185 54.000 -0.038 0.000 0.834 193 D CB -0.475 40.305 40.800 -0.034 0.000 0.956 193 D HN 0.088 nan 8.370 nan 0.000 0.448 194 V N 0.896 120.790 119.914 -0.032 0.000 2.324 194 V HA -0.258 3.866 4.120 0.007 0.000 0.250 194 V C 2.585 178.658 176.094 -0.036 0.000 1.060 194 V CA 1.376 63.659 62.300 -0.028 0.000 1.042 194 V CB -0.445 31.365 31.823 -0.022 0.000 0.650 194 V HN 0.228 nan 8.190 nan 0.000 0.450 195 L N -0.814 120.384 121.223 -0.042 0.000 2.044 195 L HA -0.144 4.200 4.340 0.007 0.000 0.205 195 L C 2.544 179.361 176.870 -0.088 0.000 1.075 195 L CA 1.588 56.389 54.840 -0.065 0.000 0.747 195 L CB -0.730 41.294 42.059 -0.059 0.000 0.903 195 L HN 0.337 nan 8.230 nan 0.000 0.435 196 E N 0.193 120.354 120.200 -0.066 0.000 2.097 196 E HA -0.251 4.103 4.350 0.007 0.000 0.196 196 E C 2.008 178.581 176.600 -0.044 0.000 1.000 196 E CA 1.555 57.923 56.400 -0.053 0.000 0.804 196 E CB 0.026 29.706 29.700 -0.033 0.000 0.740 196 E HN 0.541 nan 8.360 nan 0.000 0.454 197 E N -0.159 120.018 120.200 -0.038 0.000 2.276 197 E HA 0.002 4.356 4.350 0.007 0.000 0.193 197 E C 1.015 177.597 176.600 -0.031 0.000 0.983 197 E CA 0.200 56.583 56.400 -0.028 0.000 0.861 197 E CB 0.373 30.060 29.700 -0.022 0.000 0.817 197 E HN 0.261 nan 8.360 nan 0.000 0.485 198 E N 0.435 120.612 120.200 -0.039 0.000 3.363 198 E HA 0.281 4.636 4.350 0.007 0.000 0.481 198 E C -0.101 176.466 176.600 -0.056 0.000 0.318 198 E CA -0.439 55.939 56.400 -0.037 0.000 2.823 198 E CB 0.539 30.221 29.700 -0.031 0.000 2.283 198 E HN -0.132 nan 8.360 nan 0.000 0.441 208 V N 1.922 121.855 119.914 0.031 0.000 2.358 208 V HA -0.015 4.109 4.120 0.007 0.000 0.246 208 V C 2.344 178.513 176.094 0.125 0.000 1.047 208 V CA 3.103 65.439 62.300 0.061 0.000 1.035 208 V CB -0.419 31.465 31.823 0.101 0.000 0.658 208 V HN 0.690 nan 8.190 nan 0.000 0.452 209 Q N -0.825 119.039 119.800 0.106 0.000 2.181 209 Q HA -0.237 4.107 4.340 0.007 0.000 0.205 209 Q C 2.411 178.463 176.000 0.086 0.000 0.980 209 Q CA 1.538 57.405 55.803 0.107 0.000 0.862 209 Q CB -0.097 28.672 28.738 0.052 0.000 0.905 209 Q HN 0.388 nan 8.270 nan 0.000 0.429 210 R N -0.582 119.945 120.500 0.045 0.000 2.127 210 R HA 0.002 4.346 4.340 0.007 0.000 0.217 210 R C 1.996 178.300 176.300 0.007 0.000 1.074 210 R CA 1.318 57.429 56.100 0.019 0.000 0.991 210 R CB -0.612 29.687 30.300 -0.001 0.000 0.895 210 R HN 0.260 nan 8.270 nan 0.000 0.450 211 T N 0.569 115.114 114.554 -0.015 0.000 2.720 211 T HA -0.126 4.228 4.350 0.007 0.000 0.268 211 T C 1.574 176.216 174.700 -0.096 0.000 1.037 211 T CA 1.179 63.233 62.100 -0.077 0.000 1.144 211 T CB -0.250 68.534 68.868 -0.140 0.000 0.864 211 T HN 0.359 nan 8.240 nan 0.000 0.444 212 H N 1.005 120.075 119.070 0.001 0.000 2.387 212 H HA 0.016 4.576 4.556 0.007 0.000 0.299 212 H C 2.511 177.842 175.328 0.005 0.000 1.090 212 H CA 1.116 57.165 56.048 0.001 0.000 1.332 212 H CB -0.024 29.737 29.762 -0.003 0.000 1.386 212 H HN 0.316 nan 8.280 nan 0.000 0.516 213 Q N 0.475 120.344 119.800 0.114 0.000 2.297 213 Q HA -0.020 4.324 4.340 0.007 0.000 0.204 213 Q C 2.658 178.685 176.000 0.044 0.000 0.962 213 Q CA 0.266 56.108 55.803 0.064 0.000 0.879 213 Q CB -0.019 28.742 28.738 0.040 0.000 0.947 213 Q HN 0.489 nan 8.270 nan 0.000 0.462 214 L N 0.165 121.408 121.223 0.032 0.000 2.072 214 L HA -0.166 4.178 4.340 0.007 0.000 0.205 214 L C 2.529 179.474 176.870 0.127 0.000 1.079 214 L CA 1.065 55.940 54.840 0.059 0.000 0.752 214 L CB -0.313 41.771 42.059 0.042 0.000 0.906 214 L HN 0.144 nan 8.230 nan 0.000 0.436 215 K N -0.100 120.343 120.400 0.072 0.000 2.009 215 K HA -0.205 4.119 4.320 0.007 0.000 0.210 215 K C 2.361 178.995 176.600 0.055 0.000 1.049 215 K CA 1.342 57.660 56.287 0.052 0.000 0.929 215 K CB 0.053 32.571 32.500 0.030 0.000 0.714 215 K HN 0.106 nan 8.250 nan 0.000 0.440 216 R N 0.637 121.175 120.500 0.063 0.000 2.096 216 R HA -0.213 4.131 4.340 0.007 0.000 0.240 216 R C 2.083 178.414 176.300 0.052 0.000 1.139 216 R CA 1.765 57.894 56.100 0.049 0.000 0.952 216 R CB -1.574 28.754 30.300 0.047 0.000 0.854 216 R HN 0.561 nan 8.270 nan 0.000 0.436 217 N N 0.816 119.563 118.700 0.078 0.000 2.061 217 N HA -0.155 4.590 4.740 0.007 0.000 0.193 217 N C 1.946 177.507 175.510 0.086 0.000 1.030 217 N CA 1.155 54.268 53.050 0.106 0.000 0.856 217 N CB 0.018 38.610 38.487 0.175 0.000 1.023 217 N HN 0.172 nan 8.380 nan 0.000 0.424 218 L N 0.900 122.163 121.223 0.067 0.000 2.056 218 L HA -0.111 4.233 4.340 0.007 0.000 0.207 218 L C 2.669 179.524 176.870 -0.025 0.000 1.078 218 L CA 0.910 55.740 54.840 -0.016 0.000 0.749 218 L CB -0.537 41.489 42.059 -0.053 0.000 0.901 218 L HN 0.197 nan 8.230 nan 0.000 0.433 219 V N -2.205 117.701 119.914 -0.013 0.000 2.594 219 V HA -0.211 3.914 4.120 0.007 0.000 0.253 219 V C 2.138 178.221 176.094 -0.018 0.000 1.069 219 V CA 1.654 63.935 62.300 -0.031 0.000 1.082 219 V CB -0.344 31.458 31.823 -0.036 0.000 0.680 219 V HN 0.344 nan 8.190 nan 0.000 0.469 220 E N 0.583 120.786 120.200 0.006 0.000 2.047 220 E HA -0.084 4.271 4.350 0.007 0.000 0.191 220 E C 1.904 178.521 176.600 0.028 0.000 0.987 220 E CA 1.597 58.010 56.400 0.022 0.000 0.799 220 E CB -0.591 29.131 29.700 0.037 0.000 0.752 220 E HN 0.609 nan 8.360 nan 0.000 0.449 221 L N 1.056 122.289 121.223 0.017 0.000 2.042 221 L HA -0.181 4.164 4.340 0.007 0.000 0.210 221 L C 2.249 179.109 176.870 -0.015 0.000 1.076 221 L CA 1.885 56.723 54.840 -0.005 0.000 0.749 221 L CB -0.311 41.716 42.059 -0.054 0.000 0.893 221 L HN 0.000 nan 8.230 nan 0.000 0.432 222 R N -0.357 120.130 120.500 -0.022 0.000 2.091 222 R HA -0.206 4.138 4.340 0.007 0.000 0.238 222 R C 2.304 178.642 176.300 0.063 0.000 1.136 222 R CA 1.888 57.988 56.100 0.000 0.000 0.959 222 R CB -0.138 30.133 30.300 -0.049 0.000 0.856 222 R HN 0.401 nan 8.270 nan 0.000 0.437 223 K N -0.972 119.451 120.400 0.039 0.000 2.211 223 K HA -0.066 4.258 4.320 0.007 0.000 0.203 223 K C 1.954 178.622 176.600 0.113 0.000 1.050 223 K CA 1.688 58.019 56.287 0.072 0.000 0.945 223 K CB 0.036 32.556 32.500 0.033 0.000 0.732 223 K HN 0.166 nan 8.250 nan 0.000 0.451 224 T N 1.221 115.833 114.554 0.097 0.000 2.737 224 T HA -0.029 4.326 4.350 0.007 0.000 0.265 224 T C 1.793 176.562 174.700 0.115 0.000 1.038 224 T CA 1.009 63.179 62.100 0.116 0.000 1.144 224 T CB -0.043 68.911 68.868 0.144 0.000 0.866 224 T HN 0.122 nan 8.240 nan 0.000 0.434 225 I N -0.208 120.424 120.570 0.104 0.000 2.406 225 I HA -0.069 4.106 4.170 0.007 0.000 0.249 225 I C 2.393 178.526 176.117 0.027 0.000 1.122 225 I CA 0.623 61.961 61.300 0.063 0.000 1.431 225 I CB -0.313 37.738 38.000 0.084 0.000 1.087 225 I HN 0.422 nan 8.210 nan 0.000 0.424 226 W N 3.440 124.692 121.300 -0.080 0.000 2.308 226 W HA -0.193 4.471 4.660 0.007 0.000 0.301 226 W C -0.926 175.540 176.519 -0.089 0.000 1.220 226 W CA 2.015 59.301 57.345 -0.098 0.000 1.240 226 W CB -1.427 27.985 29.460 -0.081 0.000 1.142 226 W HN 0.091 nan 8.180 nan 0.000 0.521 227 P HA -0.219 nan 4.420 nan 0.000 0.217 227 P C 1.760 178.922 177.300 -0.230 0.000 1.148 227 P CA 1.569 64.590 63.100 -0.133 0.000 0.828 227 P CB -0.456 31.225 31.700 -0.032 0.000 0.783 228 L N -0.035 121.037 121.223 -0.251 0.000 2.012 228 L HA -0.164 4.180 4.340 0.007 0.000 0.210 228 L C 2.438 179.142 176.870 -0.277 0.000 1.073 228 L CA 1.951 56.641 54.840 -0.250 0.000 0.748 228 L CB -1.067 40.797 42.059 -0.326 0.000 0.891 228 L HN -0.187 nan 8.230 nan 0.000 0.431 229 R N 0.302 120.500 120.500 -0.504 0.000 2.096 229 R HA -0.197 4.148 4.340 0.007 0.000 0.240 229 R C 2.056 178.037 176.300 -0.533 0.000 1.139 229 R CA 2.264 57.952 56.100 -0.686 0.000 0.952 229 R CB -0.557 28.860 30.300 -1.472 0.000 0.854 229 R HN 0.623 nan 8.270 nan 0.000 0.436 230 E N -0.118 119.729 120.200 -0.588 0.000 2.077 230 E HA -0.129 4.225 4.350 0.007 0.000 0.193 230 E C 2.110 178.616 176.600 -0.156 0.000 0.989 230 E CA 1.456 57.667 56.400 -0.315 0.000 0.800 230 E CB -0.115 29.454 29.700 -0.219 0.000 0.746 230 E HN 0.151 nan 8.360 nan 0.000 0.452 231 V N 1.902 121.731 119.914 -0.143 0.000 2.295 231 V HA -0.257 3.868 4.120 0.007 0.000 0.246 231 V C 2.428 178.494 176.094 -0.046 0.000 1.049 231 V CA 1.544 63.800 62.300 -0.074 0.000 1.024 231 V CB -0.489 31.293 31.823 -0.068 0.000 0.648 231 V HN 0.225 nan 8.190 nan 0.000 0.447 232 L N 0.711 121.902 121.223 -0.053 0.000 2.046 232 L HA -0.155 4.189 4.340 0.007 0.000 0.208 232 L C 2.743 179.630 176.870 0.029 0.000 1.077 232 L CA 1.863 56.702 54.840 -0.000 0.000 0.747 232 L CB -0.810 41.268 42.059 0.032 0.000 0.896 232 L HN 0.558 nan 8.230 nan 0.000 0.432 233 S N -1.406 114.286 115.700 -0.014 0.000 2.383 233 S HA -0.208 4.266 4.470 0.007 0.000 0.227 233 S C 2.200 176.850 174.600 0.084 0.000 1.026 233 S CA 1.267 59.485 58.200 0.029 0.000 0.981 233 S CB -0.484 62.696 63.200 -0.035 0.000 0.818 233 S HN 0.386 nan 8.310 nan 0.000 0.472 234 S N 1.794 117.513 115.700 0.031 0.000 2.353 234 S HA -0.033 4.441 4.470 0.007 0.000 0.222 234 S C 1.902 176.530 174.600 0.047 0.000 1.035 234 S CA 1.427 59.647 58.200 0.033 0.000 1.025 234 S CB -0.771 62.434 63.200 0.008 0.000 0.902 234 S HN 0.588 nan 8.310 nan 0.000 0.440 235 L N -0.337 120.915 121.223 0.048 0.000 2.046 235 L HA -0.085 4.260 4.340 0.007 0.000 0.208 235 L C 2.475 179.384 176.870 0.064 0.000 1.077 235 L CA 1.973 56.839 54.840 0.042 0.000 0.747 235 L CB -0.718 41.362 42.059 0.035 0.000 0.896 235 L HN 0.454 nan 8.230 nan 0.000 0.432 236 Y N 0.689 120.975 120.300 -0.024 0.000 2.224 236 Y HA -0.239 4.315 4.550 0.007 0.000 0.289 236 Y C 2.716 178.607 175.900 -0.014 0.000 1.146 236 Y CA 1.550 59.638 58.100 -0.021 0.000 1.182 236 Y CB -0.034 38.418 38.460 -0.015 0.000 0.983 236 Y HN -0.005 nan 8.280 nan 0.000 0.524 237 R N -0.533 120.020 120.500 0.089 0.000 2.080 237 R HA -0.069 4.275 4.340 0.007 0.000 0.222 237 R C 1.374 177.646 176.300 -0.046 0.000 1.107 237 R CA 1.448 57.555 56.100 0.013 0.000 0.980 237 R CB -0.107 30.242 30.300 0.082 0.000 0.879 237 R HN 0.315 nan 8.270 nan 0.000 0.439 238 D N -0.319 120.068 120.400 -0.022 0.000 2.277 238 D HA -0.013 4.631 4.640 0.007 0.000 0.209 238 D C 1.921 178.195 176.300 -0.043 0.000 0.970 238 D CA 0.501 54.485 54.000 -0.027 0.000 0.874 238 D CB 0.196 40.991 40.800 -0.009 0.000 0.982 238 D HN -0.073 nan 8.370 nan 0.000 0.504 239 V N 1.735 121.619 119.914 -0.050 0.000 2.283 239 V HA -0.127 3.998 4.120 0.007 0.000 0.243 239 V C -0.690 175.362 176.094 -0.070 0.000 1.039 239 V CA 1.540 63.809 62.300 -0.052 0.000 1.016 239 V CB -1.396 30.400 31.823 -0.044 0.000 0.650 239 V HN 0.103 nan 8.190 nan 0.000 0.449 240 P HA -0.150 nan 4.420 nan 0.000 0.215 240 P C -1.353 175.899 177.300 -0.081 0.000 1.163 240 P CA 2.189 65.223 63.100 -0.110 0.000 0.894 240 P CB -1.365 30.229 31.700 -0.176 0.000 0.791 241 P HA -0.106 nan 4.420 nan 0.000 0.218 241 P C 1.596 178.871 177.300 -0.041 0.000 1.149 241 P CA 0.889 63.956 63.100 -0.054 0.000 0.817 241 P CB -0.399 31.272 31.700 -0.048 0.000 0.785 242 L N -0.362 120.837 121.223 -0.040 0.000 2.083 242 L HA -0.058 4.286 4.340 0.007 0.000 0.209 242 L C 2.299 179.150 176.870 -0.032 0.000 1.083 242 L CA 1.476 56.297 54.840 -0.032 0.000 0.752 242 L CB -1.299 40.742 42.059 -0.030 0.000 0.899 242 L HN -0.139 nan 8.230 nan 0.000 0.433 243 I N -1.036 119.511 120.570 -0.038 0.000 2.850 243 I HA -0.186 3.988 4.170 0.007 0.000 0.266 243 I C 0.850 176.948 176.117 -0.031 0.000 1.257 243 I CA 0.390 61.669 61.300 -0.035 0.000 1.465 243 I CB -0.120 37.855 38.000 -0.041 0.000 1.091 243 I HN 0.351 nan 8.210 nan 0.000 0.467 244 E N 0.000 120.181 120.200 -0.032 0.000 2.725 244 E HA 0.000 4.354 4.350 0.007 0.000 0.291 244 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 244 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440