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 3lat_1_A DATA FIRST_RESID 7 DATA SEQUENCE SSLPKYTPKV NSSINNYIRK KNMKAPRIEE DYTSYFPKYG YRNGVGRPEG DATA SEQUENCE IVVHDTANDN STIDGEIAFM KRNYTNAFVH AFVDGNRIIE TAPTDYLSWG DATA SEQUENCE AGPYGNQRFI NVEIVHTHDY DSFARSMNNY ADYAATQLQY YNLKPDSAEN DATA SEQUENCE DGRGTVWTHA AISNFLGGTD HADPHQYLRS HNYSYAELYD LIYEKYLIKT DATA SEQUENCE KQVAPWG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.605 174.600 0.009 0.000 1.055 7 S CA 0.000 58.205 58.200 0.008 0.000 1.107 7 S CB 0.000 63.201 63.200 0.002 0.000 0.593 8 S N 0.165 115.866 115.700 0.003 0.000 2.474 8 S HA 0.143 4.613 4.470 0.000 0.000 0.235 8 S C 0.721 175.326 174.600 0.008 0.000 0.997 8 S CA 0.254 58.456 58.200 0.004 0.000 0.949 8 S CB -0.904 62.295 63.200 -0.002 0.000 0.766 8 S HN 0.630 nan 8.310 nan 0.000 0.517 9 L N 3.001 124.229 121.223 0.008 0.000 2.350 9 L HA 0.427 4.767 4.340 0.000 0.000 0.275 9 L C -2.106 174.783 176.870 0.031 0.000 1.099 9 L CA -2.428 52.420 54.840 0.014 0.000 0.808 9 L CB 0.367 42.428 42.059 0.002 0.000 1.149 9 L HN 0.056 nan 8.230 nan 0.000 0.442 10 P HA 0.107 nan 4.420 nan 0.000 0.272 10 P C -1.070 176.281 177.300 0.084 0.000 1.223 10 P CA -0.391 62.742 63.100 0.055 0.000 0.784 10 P CB 0.628 32.361 31.700 0.055 0.000 0.923 11 K N 1.384 121.840 120.400 0.093 0.000 2.295 11 K HA 0.097 4.417 4.320 0.000 0.000 0.270 11 K C 0.095 176.801 176.600 0.176 0.000 1.011 11 K CA -0.277 56.094 56.287 0.140 0.000 0.953 11 K CB 0.096 32.669 32.500 0.121 0.000 0.956 11 K HN 0.414 nan 8.250 nan 0.000 0.477 12 Y N 1.550 121.917 120.300 0.111 0.000 2.526 12 Y HA -0.046 4.504 4.550 0.000 0.000 0.330 12 Y C -0.141 175.825 175.900 0.110 0.000 1.156 12 Y CA 0.399 58.571 58.100 0.120 0.000 1.419 12 Y CB 0.607 39.161 38.460 0.157 0.000 1.250 12 Y HN 0.434 nan 8.280 nan 0.000 0.540 13 T N 9.792 124.042 114.554 -0.505 0.000 2.727 13 T HA 0.251 4.601 4.350 0.000 0.000 0.298 13 T C -2.518 171.707 174.700 -0.791 0.000 0.942 13 T CA -1.229 60.599 62.100 -0.452 0.000 0.997 13 T CB 0.447 69.158 68.868 -0.262 0.000 0.917 13 T HN 0.466 nan 8.240 nan 0.000 0.487 14 P HA 0.170 nan 4.420 nan 0.000 0.265 14 P C 0.442 177.674 177.300 -0.114 0.000 1.193 14 P CA -0.205 62.816 63.100 -0.132 0.000 0.765 14 P CB 0.693 32.425 31.700 0.053 0.000 0.823 15 K N 0.781 121.171 120.400 -0.016 0.000 2.379 15 K HA 0.155 4.475 4.320 0.000 0.000 0.194 15 K C -0.087 176.517 176.600 0.006 0.000 1.031 15 K CA 0.361 56.639 56.287 -0.015 0.000 1.037 15 K CB 0.422 32.928 32.500 0.011 0.000 0.824 15 K HN 0.237 nan 8.250 nan 0.000 0.516 16 V N 2.370 122.304 119.914 0.033 0.000 2.577 16 V HA 0.159 4.279 4.120 0.000 0.000 0.303 16 V C -0.703 175.407 176.094 0.027 0.000 1.042 16 V CA -1.380 60.932 62.300 0.019 0.000 0.872 16 V CB 1.620 33.449 31.823 0.011 0.000 0.998 16 V HN 0.158 nan 8.190 nan 0.000 0.423 17 N N 2.818 121.528 118.700 0.015 0.000 2.447 17 N HA 0.224 4.964 4.740 0.000 0.000 0.263 17 N C -0.120 175.413 175.510 0.038 0.000 1.226 17 N CA 0.336 53.401 53.050 0.025 0.000 0.906 17 N CB 1.290 39.786 38.487 0.016 0.000 1.060 17 N HN 0.739 nan 8.380 nan 0.000 0.468 18 S N 0.291 116.030 115.700 0.065 0.000 2.614 18 S HA 0.155 4.625 4.470 0.000 0.000 0.259 18 S C 0.851 175.530 174.600 0.131 0.000 1.118 18 S CA -0.677 57.585 58.200 0.105 0.000 1.065 18 S CB 0.109 63.385 63.200 0.126 0.000 1.121 18 S HN 0.483 nan 8.310 nan 0.000 0.458 19 S N 4.618 120.402 115.700 0.139 0.000 2.406 19 S HA -0.004 4.466 4.470 0.000 0.000 0.228 19 S C 1.678 176.408 174.600 0.218 0.000 1.020 19 S CA 0.656 58.947 58.200 0.153 0.000 0.965 19 S CB -0.570 62.709 63.200 0.132 0.000 0.798 19 S HN 0.745 nan 8.310 nan 0.000 0.488 20 I N 2.361 123.077 120.570 0.244 0.000 2.202 20 I HA -0.143 4.027 4.170 0.000 0.000 0.242 20 I C 2.342 178.593 176.117 0.224 0.000 1.091 20 I CA 1.066 62.498 61.300 0.220 0.000 1.368 20 I CB -0.503 37.586 38.000 0.147 0.000 1.058 20 I HN 0.254 nan 8.210 nan 0.000 0.410 21 N N 1.118 119.968 118.700 0.250 0.000 2.166 21 N HA -0.161 4.579 4.740 0.000 0.000 0.186 21 N C 1.554 177.089 175.510 0.043 0.000 1.019 21 N CA 1.150 54.297 53.050 0.162 0.000 0.856 21 N CB -0.599 38.003 38.487 0.192 0.000 0.993 21 N HN 0.320 nan 8.380 nan 0.000 0.426 22 N N 0.311 119.058 118.700 0.078 0.000 2.104 22 N HA -0.185 4.555 4.740 0.000 0.000 0.190 22 N C 1.692 177.213 175.510 0.018 0.000 1.024 22 N CA 0.726 53.790 53.050 0.023 0.000 0.853 22 N CB -0.674 37.851 38.487 0.063 0.000 1.008 22 N HN 0.401 nan 8.380 nan 0.000 0.424 23 Y N 1.530 121.829 120.300 -0.002 0.000 2.181 23 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 23 Y C 2.202 178.068 175.900 -0.056 0.000 1.146 23 Y CA 1.335 59.449 58.100 0.024 0.000 1.164 23 Y CB -0.347 38.215 38.460 0.169 0.000 0.982 23 Y HN -0.024 nan 8.280 nan 0.000 0.515 24 I N 0.047 120.616 120.570 -0.001 0.000 2.179 24 I HA -0.348 3.822 4.170 0.000 0.000 0.242 24 I C 2.514 178.325 176.117 -0.511 0.000 1.088 24 I CA 1.655 62.848 61.300 -0.178 0.000 1.357 24 I CB -0.432 37.521 38.000 -0.077 0.000 1.051 24 I HN 0.178 nan 8.210 nan 0.000 0.409 25 R N 0.647 120.702 120.500 -0.741 0.000 2.081 25 R HA -0.118 4.222 4.340 0.000 0.000 0.235 25 R C 2.327 178.266 176.300 -0.602 0.000 1.131 25 R CA 0.989 56.361 56.100 -1.213 0.000 0.960 25 R CB -0.267 29.430 30.300 -1.006 0.000 0.856 25 R HN 0.274 nan 8.270 nan 0.000 0.436 26 K N 0.865 121.047 120.400 -0.363 0.000 2.097 26 K HA -0.078 4.242 4.320 0.000 0.000 0.206 26 K C 1.750 178.227 176.600 -0.205 0.000 1.049 26 K CA 0.985 57.140 56.287 -0.221 0.000 0.933 26 K CB -0.007 32.400 32.500 -0.155 0.000 0.717 26 K HN 0.105 nan 8.250 nan 0.000 0.442 27 K N 0.938 121.165 120.400 -0.289 0.000 2.486 27 K HA -0.060 4.260 4.320 0.000 0.000 0.194 27 K C 0.257 176.800 176.600 -0.095 0.000 1.033 27 K CA 0.005 56.150 56.287 -0.237 0.000 1.004 27 K CB -0.372 31.895 32.500 -0.388 0.000 0.798 27 K HN 0.119 nan 8.250 nan 0.000 0.495 28 N N 1.427 120.094 118.700 -0.054 0.000 2.705 28 N HA -0.191 4.550 4.740 0.000 0.000 0.255 28 N C -0.741 174.895 175.510 0.210 0.000 1.008 28 N CA 0.436 53.585 53.050 0.165 0.000 0.742 28 N CB -1.410 37.161 38.487 0.140 0.000 0.906 28 N HN 0.229 nan 8.380 nan 0.000 0.541 29 M N 0.553 120.278 119.600 0.208 0.000 2.252 29 M HA 0.015 4.495 4.480 0.000 0.000 0.348 29 M C 0.610 177.041 176.300 0.218 0.000 1.334 29 M CA 0.543 55.949 55.300 0.177 0.000 1.071 29 M CB 0.485 33.175 32.600 0.149 0.000 1.763 29 M HN -0.038 nan 8.290 nan 0.000 0.452 30 K N 2.699 123.170 120.400 0.118 0.000 2.265 30 K HA 0.531 4.851 4.320 0.000 0.000 0.267 30 K C -0.554 176.081 176.600 0.058 0.000 0.994 30 K CA -0.358 55.972 56.287 0.072 0.000 0.860 30 K CB 1.536 34.062 32.500 0.043 0.000 1.099 30 K HN 0.771 nan 8.250 nan 0.000 0.448 31 A N 5.411 128.258 122.820 0.044 0.000 2.445 31 A HA 0.327 4.647 4.320 0.000 0.000 0.242 31 A C -1.695 175.908 177.584 0.031 0.000 1.075 31 A CA -0.731 51.332 52.037 0.043 0.000 0.777 31 A CB -0.517 18.505 19.000 0.038 0.000 1.013 31 A HN 0.469 nan 8.150 nan 0.000 0.493 32 P HA 0.211 nan 4.420 nan 0.000 0.274 32 P C -0.545 176.770 177.300 0.025 0.000 1.256 32 P CA -0.557 62.559 63.100 0.027 0.000 0.795 32 P CB 0.434 32.152 31.700 0.031 0.000 1.038 33 R N 0.542 121.051 120.500 0.015 0.000 2.679 33 R HA 0.198 4.538 4.340 0.000 0.000 0.268 33 R C 0.339 176.655 176.300 0.027 0.000 1.044 33 R CA -0.197 55.909 56.100 0.010 0.000 1.105 33 R CB -0.545 29.753 30.300 -0.003 0.000 0.989 33 R HN 0.497 nan 8.270 nan 0.000 0.447 34 I N 3.112 123.706 120.570 0.039 0.000 2.436 34 I HA 0.004 4.174 4.170 0.000 0.000 0.289 34 I C 0.750 176.884 176.117 0.028 0.000 1.083 34 I CA 0.415 61.758 61.300 0.072 0.000 1.372 34 I CB 0.294 38.376 38.000 0.136 0.000 1.408 34 I HN 0.268 nan 8.210 nan 0.000 0.516 35 E N 6.258 126.471 120.200 0.021 0.000 2.277 35 E HA 0.327 4.677 4.350 0.000 0.000 0.274 35 E C -0.734 175.847 176.600 -0.031 0.000 1.022 35 E CA -0.696 55.694 56.400 -0.015 0.000 0.853 35 E CB 1.309 31.002 29.700 -0.011 0.000 1.086 35 E HN 0.495 nan 8.360 nan 0.000 0.397 36 E N 1.698 121.825 120.200 -0.121 0.000 2.156 36 E HA 0.134 4.484 4.350 0.000 0.000 0.279 36 E C -1.109 175.352 176.600 -0.231 0.000 0.965 36 E CA -0.367 55.870 56.400 -0.271 0.000 0.789 36 E CB 1.062 30.427 29.700 -0.558 0.000 1.098 36 E HN 0.268 nan 8.360 nan 0.000 0.397 37 D N 3.826 124.166 120.400 -0.101 0.000 2.405 37 D HA 0.116 4.756 4.640 0.000 0.000 0.264 37 D C -1.288 175.065 176.300 0.088 0.000 1.240 37 D CA -0.377 53.598 54.000 -0.041 0.000 0.893 37 D CB 0.002 40.801 40.800 -0.002 0.000 1.198 37 D HN 0.208 nan 8.370 nan 0.000 0.514 38 Y N 0.373 120.562 120.300 -0.184 0.000 2.458 38 Y HA 0.602 5.152 4.550 0.000 0.000 0.322 38 Y C 0.922 176.508 175.900 -0.524 0.000 1.259 38 Y CA -1.167 56.745 58.100 -0.313 0.000 1.302 38 Y CB 1.392 39.715 38.460 -0.229 0.000 1.314 38 Y HN 0.031 nan 8.280 nan 0.000 0.509 39 T N 0.046 114.172 114.554 -0.713 0.000 2.879 39 T HA 0.178 4.528 4.350 0.000 0.000 0.290 39 T C 0.805 174.921 174.700 -0.974 0.000 0.993 39 T CA -0.529 60.913 62.100 -1.097 0.000 0.975 39 T CB 1.242 68.899 68.868 -2.017 0.000 0.981 39 T HN 0.668 nan 8.240 nan 0.000 0.439 40 S N 2.316 117.614 115.700 -0.670 0.000 2.400 40 S HA -0.197 4.273 4.470 0.000 0.000 0.232 40 S C 1.621 176.002 174.600 -0.365 0.000 1.025 40 S CA 1.186 59.148 58.200 -0.396 0.000 0.993 40 S CB -0.807 62.274 63.200 -0.198 0.000 0.808 40 S HN 0.890 nan 8.310 nan 0.000 0.478 41 Y N -1.333 118.752 120.300 -0.358 0.000 2.457 41 Y HA 0.577 5.127 4.550 0.000 0.000 0.263 41 Y C 0.166 175.847 175.900 -0.365 0.000 1.164 41 Y CA -1.725 56.184 58.100 -0.319 0.000 1.274 41 Y CB -0.428 37.855 38.460 -0.295 0.000 1.097 41 Y HN -0.011 nan 8.280 nan 0.000 0.523 42 F N 5.066 124.525 119.950 -0.818 0.000 2.518 42 F HA 0.266 4.793 4.527 0.000 0.000 0.359 42 F C -1.730 173.662 175.800 -0.681 0.000 1.118 42 F CA -3.548 53.909 58.000 -0.904 0.000 1.287 42 F CB 0.020 38.348 39.000 -1.120 0.000 1.132 42 F HN 0.029 nan 8.300 nan 0.000 0.587 43 P HA 0.182 nan 4.420 nan 0.000 0.274 43 P C -1.302 175.574 177.300 -0.706 0.000 1.231 43 P CA -0.478 62.260 63.100 -0.603 0.000 0.790 43 P CB 0.904 32.243 31.700 -0.601 0.000 0.951 44 K N 2.183 122.070 120.400 -0.855 0.000 2.579 44 K HA 0.350 4.670 4.320 0.000 0.000 0.225 44 K C -1.097 175.179 176.600 -0.540 0.000 0.992 44 K CA -0.345 55.423 56.287 -0.864 0.000 1.018 44 K CB 0.622 32.392 32.500 -1.217 0.000 1.249 44 K HN 0.381 nan 8.250 nan 0.000 0.489 45 Y N -0.140 120.178 120.300 0.029 0.000 2.409 45 Y HA 0.440 4.990 4.550 0.000 0.000 0.339 45 Y C 1.058 177.055 175.900 0.161 0.000 1.033 45 Y CA -1.088 57.089 58.100 0.128 0.000 1.094 45 Y CB 1.654 40.152 38.460 0.064 0.000 1.210 45 Y HN 0.522 nan 8.280 nan 0.000 0.456 46 G N 1.158 110.131 108.800 0.287 0.000 2.636 46 G HA2 0.157 4.117 3.960 0.000 0.000 0.246 46 G HA3 0.157 4.117 3.960 0.000 0.000 0.246 46 G C -0.832 174.053 174.900 -0.025 0.000 1.216 46 G CA -0.246 44.900 45.100 0.075 0.000 0.854 46 G HN 0.507 nan 8.290 nan 0.000 0.572 47 Y N -0.580 119.738 120.300 0.030 0.000 2.279 47 Y HA 0.135 4.685 4.550 0.000 0.000 0.350 47 Y C 2.356 178.239 175.900 -0.029 0.000 1.288 47 Y CA 0.191 58.278 58.100 -0.020 0.000 1.547 47 Y CB 0.610 39.016 38.460 -0.091 0.000 1.381 47 Y HN 0.670 nan 8.280 nan 0.000 0.630 48 R N -0.110 120.466 120.500 0.127 0.000 2.152 48 R HA -0.110 4.230 4.340 0.000 0.000 0.232 48 R C 0.438 176.757 176.300 0.032 0.000 1.117 48 R CA 2.193 58.319 56.100 0.044 0.000 0.981 48 R CB -0.624 29.674 30.300 -0.002 0.000 0.870 48 R HN 0.670 nan 8.270 nan 0.000 0.451 49 N N 0.074 118.793 118.700 0.031 0.000 2.336 49 N HA 0.175 4.915 4.740 0.000 0.000 0.189 49 N C -0.137 175.391 175.510 0.030 0.000 1.113 49 N CA 0.131 53.188 53.050 0.010 0.000 0.858 49 N CB 1.092 39.563 38.487 -0.026 0.000 0.970 49 N HN 0.455 nan 8.380 nan 0.000 0.471 50 G N -0.085 108.756 108.800 0.069 0.000 2.357 50 G HA2 -0.104 3.856 3.960 0.000 0.000 0.643 50 G HA3 -0.104 3.856 3.960 0.000 0.000 0.643 50 G C -0.881 174.072 174.900 0.088 0.000 1.358 50 G CA -1.130 44.009 45.100 0.064 0.000 0.986 50 G HN -0.062 nan 8.290 nan 0.000 0.620 51 V N 1.222 121.150 119.914 0.024 0.000 2.694 51 V HA 0.374 4.494 4.120 0.000 0.000 0.306 51 V C 1.972 178.048 176.094 -0.031 0.000 1.054 51 V CA 2.242 64.485 62.300 -0.094 0.000 1.161 51 V CB 0.668 32.357 31.823 -0.223 0.000 0.916 51 V HN 2.805 nan 8.190 nan 0.000 0.490 52 G N 4.267 113.072 108.800 0.008 0.000 2.162 52 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 52 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 52 G C 0.391 175.324 174.900 0.055 0.000 0.976 52 G CA 0.031 45.192 45.100 0.100 0.000 0.655 52 G HN 0.607 nan 8.290 nan 0.000 0.533 53 R N 0.402 120.892 120.500 -0.016 0.000 2.989 53 R HA 0.265 4.605 4.340 0.000 0.000 0.340 53 R C -2.603 173.380 176.300 -0.528 0.000 1.205 53 R CA -1.377 54.620 56.100 -0.172 0.000 1.235 53 R CB 0.925 31.188 30.300 -0.063 0.000 1.394 53 R HN 0.383 nan 8.270 nan 0.000 0.598 54 P HA 0.100 nan 4.420 nan 0.000 0.272 54 P C -0.095 176.828 177.300 -0.628 0.000 1.223 54 P CA -0.013 62.277 63.100 -1.351 0.000 0.784 54 P CB 1.099 31.985 31.700 -1.358 0.000 0.923 55 E N 0.063 120.009 120.200 -0.423 0.000 2.498 55 E HA 0.343 4.693 4.350 0.000 0.000 0.203 55 E C 0.864 177.570 176.600 0.176 0.000 1.013 55 E CA -0.153 56.182 56.400 -0.107 0.000 0.927 55 E CB 0.532 30.152 29.700 -0.132 0.000 1.012 55 E HN 0.730 nan 8.360 nan 0.000 0.482 56 G N 0.873 109.791 108.800 0.197 0.000 2.344 56 G HA2 0.284 4.244 3.960 0.000 0.000 0.282 56 G HA3 0.284 4.244 3.960 0.000 0.000 0.282 56 G C -1.990 173.033 174.900 0.206 0.000 1.281 56 G CA -0.870 44.382 45.100 0.253 0.000 0.877 56 G HN 0.052 nan 8.290 nan 0.000 0.494 57 I N -0.297 120.356 120.570 0.138 0.000 2.769 57 I HA 0.675 4.845 4.170 0.000 0.000 0.298 57 I C -0.873 175.322 176.117 0.129 0.000 1.128 57 I CA -1.130 60.265 61.300 0.158 0.000 1.031 57 I CB 2.241 40.345 38.000 0.173 0.000 1.235 57 I HN 0.439 nan 8.210 nan 0.000 0.423 58 V N 6.731 126.744 119.914 0.165 0.000 2.483 58 V HA 0.407 4.527 4.120 0.000 0.000 0.295 58 V C -0.357 175.810 176.094 0.122 0.000 1.035 58 V CA -0.719 61.607 62.300 0.045 0.000 0.896 58 V CB 1.624 33.394 31.823 -0.089 0.000 0.986 58 V HN 0.423 nan 8.190 nan 0.000 0.447 59 V N 4.871 124.778 119.914 -0.012 0.000 2.348 59 V HA 0.422 4.543 4.120 0.000 0.000 0.270 59 V C -0.070 175.901 176.094 -0.204 0.000 1.037 59 V CA -0.432 61.819 62.300 -0.082 0.000 0.872 59 V CB 0.096 31.807 31.823 -0.188 0.000 1.002 59 V HN 0.820 nan 8.190 nan 0.000 0.464 60 H N 2.954 122.074 119.070 0.083 0.000 2.670 60 H HA 0.572 5.128 4.556 0.000 0.000 0.361 60 H C -0.843 174.527 175.328 0.071 0.000 1.169 60 H CA -0.713 55.401 56.048 0.109 0.000 1.198 60 H CB 2.680 32.516 29.762 0.123 0.000 1.700 60 H HN 0.890 nan 8.280 nan 0.000 0.542 61 D N -0.877 119.659 120.400 0.227 0.000 2.340 61 D HA 0.235 4.875 4.640 0.000 0.000 0.240 61 D C -0.184 176.224 176.300 0.180 0.000 1.001 61 D CA -0.799 53.273 54.000 0.121 0.000 0.888 61 D CB 1.261 42.002 40.800 -0.098 0.000 1.310 61 D HN 0.465 nan 8.370 nan 0.000 0.474 62 T N -1.421 113.227 114.554 0.157 0.000 2.926 62 T HA 0.364 4.714 4.350 0.000 0.000 0.307 62 T C 1.419 176.086 174.700 -0.054 0.000 1.059 62 T CA -0.322 61.820 62.100 0.069 0.000 1.122 62 T CB 1.347 70.246 68.868 0.052 0.000 0.972 62 T HN 0.607 nan 8.240 nan 0.000 0.545 63 A N 2.453 125.251 122.820 -0.037 0.000 1.972 63 A HA -0.005 4.315 4.320 0.000 0.000 0.219 63 A C 1.258 178.753 177.584 -0.149 0.000 1.169 63 A CA 0.716 52.721 52.037 -0.053 0.000 0.635 63 A CB -0.555 18.427 19.000 -0.030 0.000 0.810 63 A HN 0.888 nan 8.150 nan 0.000 0.446 64 N N -0.703 117.852 118.700 -0.240 0.000 2.430 64 N HA 0.193 4.933 4.740 0.000 0.000 0.292 64 N C -0.561 174.687 175.510 -0.437 0.000 1.051 64 N CA -0.120 52.780 53.050 -0.250 0.000 0.917 64 N CB 1.456 39.822 38.487 -0.202 0.000 1.164 64 N HN 0.198 nan 8.380 nan 0.000 0.484 65 D N 0.819 121.075 120.400 -0.239 0.000 2.349 65 D HA 0.067 4.707 4.640 0.000 0.000 0.215 65 D C 0.096 176.486 176.300 0.150 0.000 1.016 65 D CA 0.813 54.766 54.000 -0.078 0.000 0.870 65 D CB 0.322 41.263 40.800 0.235 0.000 0.917 65 D HN 0.401 nan 8.370 nan 0.000 0.524 66 N N -0.196 118.528 118.700 0.040 0.000 2.238 66 N HA 0.058 4.798 4.740 0.000 0.000 0.235 66 N C -0.456 175.072 175.510 0.031 0.000 1.209 66 N CA -0.008 53.079 53.050 0.063 0.000 0.879 66 N CB 1.033 39.523 38.487 0.006 0.000 1.136 66 N HN 0.080 nan 8.380 nan 0.000 0.517 67 S N 0.289 115.994 115.700 0.007 0.000 2.672 67 S HA 0.516 4.986 4.470 0.000 0.000 0.276 67 S C 0.645 175.262 174.600 0.029 0.000 1.207 67 S CA -0.475 57.717 58.200 -0.014 0.000 1.002 67 S CB 1.662 64.820 63.200 -0.070 0.000 0.998 67 S HN 0.192 nan 8.310 nan 0.000 0.542 68 T N -1.568 112.991 114.554 0.008 0.000 2.944 68 T HA 0.476 4.826 4.350 0.000 0.000 0.284 68 T C 1.106 175.784 174.700 -0.036 0.000 1.010 68 T CA -0.917 61.192 62.100 0.015 0.000 1.025 68 T CB 0.732 69.608 68.868 0.013 0.000 1.079 68 T HN 0.631 nan 8.240 nan 0.000 0.516 69 I N 0.386 120.935 120.570 -0.035 0.000 2.264 69 I HA -0.185 3.985 4.170 0.000 0.000 0.248 69 I C 1.729 177.730 176.117 -0.193 0.000 1.111 69 I CA 1.743 62.969 61.300 -0.123 0.000 1.382 69 I CB -0.133 37.843 38.000 -0.040 0.000 1.060 69 I HN 0.690 nan 8.210 nan 0.000 0.418 70 D N 0.376 120.718 120.400 -0.096 0.000 2.117 70 D HA -0.136 4.504 4.640 0.000 0.000 0.198 70 D C 2.038 178.295 176.300 -0.071 0.000 0.982 70 D CA 1.510 55.462 54.000 -0.079 0.000 0.828 70 D CB -0.345 40.435 40.800 -0.033 0.000 0.967 70 D HN 0.545 nan 8.370 nan 0.000 0.464 71 G N 1.381 110.150 108.800 -0.052 0.000 2.418 71 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 71 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 71 G C 1.589 176.478 174.900 -0.018 0.000 1.158 71 G CA 0.379 45.470 45.100 -0.014 0.000 0.771 71 G HN 0.120 nan 8.290 nan 0.000 0.545 72 E N 0.518 120.640 120.200 -0.129 0.000 2.058 72 E HA -0.112 4.238 4.350 0.000 0.000 0.194 72 E C 2.609 179.101 176.600 -0.180 0.000 0.997 72 E CA 0.779 57.066 56.400 -0.188 0.000 0.801 72 E CB -0.257 29.182 29.700 -0.436 0.000 0.746 72 E HN 0.519 nan 8.360 nan 0.000 0.450 73 I N 0.945 121.312 120.570 -0.338 0.000 2.252 73 I HA -0.238 3.932 4.170 0.000 0.000 0.245 73 I C 2.543 178.693 176.117 0.057 0.000 1.102 73 I CA 0.983 62.184 61.300 -0.166 0.000 1.385 73 I CB -0.348 37.540 38.000 -0.188 0.000 1.064 73 I HN -0.002 nan 8.210 nan 0.000 0.414 74 A N 0.676 123.527 122.820 0.051 0.000 1.902 74 A HA -0.270 4.050 4.320 0.000 0.000 0.217 74 A C 2.264 179.951 177.584 0.172 0.000 1.181 74 A CA 1.540 53.637 52.037 0.100 0.000 0.623 74 A CB -1.029 18.016 19.000 0.075 0.000 0.818 74 A HN 0.468 nan 8.150 nan 0.000 0.443 75 F N -0.195 119.789 119.950 0.058 0.000 2.134 75 F HA -0.152 4.375 4.527 0.000 0.000 0.299 75 F C 2.308 178.199 175.800 0.152 0.000 1.097 75 F CA 2.078 60.132 58.000 0.089 0.000 1.264 75 F CB -0.136 38.904 39.000 0.066 0.000 1.001 75 F HN 0.277 nan 8.300 nan 0.000 0.479 76 M N 0.377 120.218 119.600 0.401 0.000 2.132 76 M HA -0.216 4.264 4.480 0.000 0.000 0.263 76 M C 1.998 178.517 176.300 0.365 0.000 1.065 76 M CA 1.813 57.351 55.300 0.396 0.000 1.122 76 M CB -0.267 32.626 32.600 0.488 0.000 1.365 76 M HN 0.052 nan 8.290 nan 0.000 0.411 77 K N -0.259 120.358 120.400 0.361 0.000 2.147 77 K HA -0.136 4.184 4.320 0.000 0.000 0.205 77 K C 1.974 178.820 176.600 0.410 0.000 1.049 77 K CA 1.266 57.813 56.287 0.434 0.000 0.936 77 K CB -0.173 32.477 32.500 0.250 0.000 0.722 77 K HN 0.460 nan 8.250 nan 0.000 0.446 78 R N 0.414 121.026 120.500 0.186 0.000 2.148 78 R HA 0.013 4.353 4.340 0.000 0.000 0.223 78 R C 0.830 177.146 176.300 0.026 0.000 1.088 78 R CA 0.746 56.885 56.100 0.066 0.000 0.985 78 R CB 0.048 30.291 30.300 -0.096 0.000 0.880 78 R HN 0.183 nan 8.270 nan 0.000 0.451 79 N N 0.146 118.840 118.700 -0.011 0.000 2.351 79 N HA -0.001 4.739 4.740 0.000 0.000 0.254 79 N C 0.531 176.071 175.510 0.051 0.000 1.241 79 N CA -0.033 52.966 53.050 -0.086 0.000 0.883 79 N CB 0.650 38.944 38.487 -0.322 0.000 1.202 79 N HN 0.349 nan 8.380 nan 0.000 0.512 80 Y N 0.549 120.896 120.300 0.080 0.000 2.403 80 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 80 Y C 2.243 178.284 175.900 0.235 0.000 1.143 80 Y CA 1.314 59.434 58.100 0.034 0.000 1.257 80 Y CB -0.809 37.470 38.460 -0.302 0.000 0.984 80 Y HN -0.051 nan 8.280 nan 0.000 0.550 81 T N -2.370 111.798 114.554 -0.643 0.000 3.035 81 T HA -0.116 4.234 4.350 0.000 0.000 0.268 81 T C 1.437 176.109 174.700 -0.047 0.000 1.109 81 T CA 1.277 63.211 62.100 -0.278 0.000 1.119 81 T CB -0.513 68.109 68.868 -0.408 0.000 0.900 81 T HN 0.511 nan 8.240 nan 0.000 0.503 82 N N 1.843 120.533 118.700 -0.016 0.000 2.349 82 N HA 0.323 5.063 4.740 0.000 0.000 0.180 82 N C 0.105 175.671 175.510 0.092 0.000 1.024 82 N CA 0.732 53.781 53.050 -0.002 0.000 0.869 82 N CB 0.376 38.871 38.487 0.014 0.000 1.022 82 N HN 0.600 nan 8.380 nan 0.000 0.433 83 A N -0.816 122.131 122.820 0.213 0.000 2.577 83 A HA 0.541 4.861 4.320 0.000 0.000 0.297 83 A C -1.702 176.065 177.584 0.304 0.000 1.060 83 A CA -0.746 51.429 52.037 0.230 0.000 0.697 83 A CB 0.406 19.488 19.000 0.138 0.000 1.281 83 A HN 0.308 nan 8.150 nan 0.000 0.402 84 F N 0.218 120.187 119.950 0.033 0.000 2.668 84 F HA 0.845 5.372 4.527 0.000 0.000 0.309 84 F C -0.706 175.008 175.800 -0.143 0.000 1.117 84 F CA -0.887 57.045 58.000 -0.113 0.000 0.951 84 F CB 1.230 39.919 39.000 -0.518 0.000 1.323 84 F HN 1.020 nan 8.300 nan 0.000 0.451 85 V N -1.426 118.455 119.914 -0.054 0.000 3.158 85 V HA 0.524 4.644 4.120 0.000 0.000 0.311 85 V C -0.024 176.025 176.094 -0.075 0.000 1.181 85 V CA -0.555 61.605 62.300 -0.232 0.000 1.054 85 V CB 1.680 33.311 31.823 -0.320 0.000 1.085 85 V HN 1.023 nan 8.190 nan 0.000 0.446 86 H N 0.950 120.034 119.070 0.023 0.000 2.436 86 H HA 0.573 5.129 4.556 0.000 0.000 0.294 86 H C 0.748 176.140 175.328 0.107 0.000 1.048 86 H CA 1.521 57.650 56.048 0.135 0.000 1.353 86 H CB 0.905 30.783 29.762 0.193 0.000 1.414 86 H HN 0.991 nan 8.280 nan 0.000 0.536 87 A N 0.121 122.969 122.820 0.047 0.000 2.604 87 A HA 0.523 4.843 4.320 0.000 0.000 0.295 87 A C -1.774 175.648 177.584 -0.270 0.000 1.067 87 A CA -0.614 51.369 52.037 -0.089 0.000 0.683 87 A CB 0.932 19.662 19.000 -0.451 0.000 1.281 87 A HN 0.040 nan 8.150 nan 0.000 0.407 88 F N 0.296 120.227 119.950 -0.033 0.000 2.532 88 F HA 0.654 5.181 4.527 0.000 0.000 0.321 88 F C 0.295 176.075 175.800 -0.033 0.000 1.089 88 F CA -0.623 57.385 58.000 0.012 0.000 0.926 88 F CB 2.582 41.612 39.000 0.049 0.000 1.168 88 F HN 0.622 nan 8.300 nan 0.000 0.459 89 V N -0.321 119.713 119.914 0.200 0.000 2.735 89 V HA 0.846 4.966 4.120 0.000 0.000 0.310 89 V C -1.321 174.863 176.094 0.151 0.000 1.061 89 V CA -0.532 61.847 62.300 0.132 0.000 0.913 89 V CB 1.730 33.614 31.823 0.102 0.000 1.005 89 V HN 0.798 nan 8.190 nan 0.000 0.428 90 D N 3.087 123.551 120.400 0.107 0.000 2.898 90 D HA 0.498 5.138 4.640 0.000 0.000 0.266 90 D C 1.165 177.497 176.300 0.054 0.000 1.173 90 D CA 0.216 54.269 54.000 0.088 0.000 1.078 90 D CB 0.877 41.733 40.800 0.095 0.000 1.326 90 D HN 0.709 nan 8.370 nan 0.000 0.622 91 G N -1.472 107.358 108.800 0.050 0.000 2.598 91 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 91 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 91 G C 0.740 175.670 174.900 0.049 0.000 1.131 91 G CA 0.352 45.475 45.100 0.039 0.000 0.785 91 G HN 0.567 nan 8.290 nan 0.000 0.539 92 N N -1.483 117.248 118.700 0.053 0.000 2.360 92 N HA 0.204 4.944 4.740 0.000 0.000 0.211 92 N C 0.336 175.872 175.510 0.043 0.000 1.147 92 N CA -0.244 52.835 53.050 0.048 0.000 0.866 92 N CB 0.826 39.342 38.487 0.048 0.000 1.206 92 N HN 0.032 nan 8.380 nan 0.000 0.478 93 R N 0.507 121.035 120.500 0.047 0.000 2.771 93 R HA 0.553 4.894 4.340 0.000 0.000 0.274 93 R C -1.413 174.915 176.300 0.047 0.000 0.987 93 R CA -0.602 55.524 56.100 0.042 0.000 0.908 93 R CB 2.438 32.760 30.300 0.037 0.000 1.213 93 R HN -0.071 nan 8.270 nan 0.000 0.468 94 I N 3.405 123.996 120.570 0.036 0.000 2.410 94 I HA 0.426 4.596 4.170 0.000 0.000 0.286 94 I C -0.695 175.429 176.117 0.012 0.000 1.009 94 I CA -0.486 60.820 61.300 0.010 0.000 1.111 94 I CB 1.625 39.638 38.000 0.021 0.000 1.262 94 I HN 0.374 nan 8.210 nan 0.000 0.443 95 I N 5.765 126.348 120.570 0.023 0.000 2.439 95 I HA 0.291 4.461 4.170 0.000 0.000 0.285 95 I C -0.185 175.995 176.117 0.105 0.000 1.021 95 I CA -0.504 60.838 61.300 0.071 0.000 1.091 95 I CB 1.899 39.960 38.000 0.101 0.000 1.242 95 I HN 0.577 nan 8.210 nan 0.000 0.439 96 E N 4.180 124.456 120.200 0.126 0.000 2.194 96 E HA 0.195 4.545 4.350 0.000 0.000 0.284 96 E C 0.552 177.388 176.600 0.394 0.000 1.035 96 E CA -0.160 56.389 56.400 0.249 0.000 0.836 96 E CB 1.001 30.905 29.700 0.340 0.000 1.070 96 E HN 0.736 nan 8.360 nan 0.000 0.401 97 T N 0.784 115.577 114.554 0.398 0.000 3.023 97 T HA 0.471 4.821 4.350 0.000 0.000 0.253 97 T C 0.253 175.112 174.700 0.265 0.000 1.038 97 T CA -0.063 62.273 62.100 0.393 0.000 0.962 97 T CB 0.641 69.787 68.868 0.462 0.000 1.018 97 T HN 0.321 nan 8.240 nan 0.000 0.521 98 A N 2.047 124.965 122.820 0.163 0.000 2.547 98 A HA 0.728 5.048 4.320 0.000 0.000 0.297 98 A C -3.187 174.341 177.584 -0.094 0.000 1.056 98 A CA -1.888 50.060 52.037 -0.149 0.000 0.688 98 A CB 1.318 20.422 19.000 0.174 0.000 1.282 98 A HN 0.041 nan 8.150 nan 0.000 0.400 99 P HA 0.103 nan 4.420 nan 0.000 0.268 99 P C 0.954 178.507 177.300 0.422 0.000 1.204 99 P CA 0.419 63.580 63.100 0.101 0.000 0.768 99 P CB 0.691 32.467 31.700 0.126 0.000 0.842 100 T N -1.909 112.901 114.554 0.427 0.000 3.072 100 T HA -0.062 4.288 4.350 0.000 0.000 0.266 100 T C 0.923 175.859 174.700 0.393 0.000 1.127 100 T CA 0.740 63.032 62.100 0.320 0.000 1.107 100 T CB -0.573 68.484 68.868 0.315 0.000 0.910 100 T HN 0.241 nan 8.240 nan 0.000 0.513 101 D N 0.292 120.929 120.400 0.396 0.000 2.347 101 D HA 0.096 4.736 4.640 0.000 0.000 0.215 101 D C -0.238 176.031 176.300 -0.051 0.000 0.976 101 D CA 0.676 54.804 54.000 0.213 0.000 0.884 101 D CB 0.061 40.884 40.800 0.039 0.000 0.915 101 D HN 0.511 nan 8.370 nan 0.000 0.526 102 Y N -0.325 120.060 120.300 0.142 0.000 2.598 102 Y HA 0.309 4.860 4.550 0.000 0.000 0.340 102 Y C 0.427 176.116 175.900 -0.353 0.000 1.038 102 Y CA -1.686 56.326 58.100 -0.148 0.000 1.100 102 Y CB 0.968 39.383 38.460 -0.076 0.000 1.281 102 Y HN -0.289 nan 8.280 nan 0.000 0.488 103 L N 0.233 121.176 121.223 -0.468 0.000 2.475 103 L HA 0.735 5.075 4.340 0.000 0.000 0.250 103 L C 0.217 176.927 176.870 -0.267 0.000 1.224 103 L CA -0.443 54.138 54.840 -0.432 0.000 0.821 103 L CB 0.195 42.038 42.059 -0.360 0.000 1.141 103 L HN 0.602 nan 8.230 nan 0.000 0.494 104 S N -2.034 113.424 115.700 -0.404 0.000 2.704 104 S HA 0.640 5.110 4.470 0.000 0.000 0.296 104 S C -1.320 172.831 174.600 -0.747 0.000 1.138 104 S CA -0.695 56.845 58.200 -1.100 0.000 0.875 104 S CB 1.107 63.517 63.200 -1.316 0.000 1.151 104 S HN 0.635 nan 8.310 nan 0.000 0.500 105 W N 1.027 121.603 121.300 -1.207 0.000 2.147 105 W HA 0.620 5.280 4.660 0.000 0.000 0.325 105 W C 0.654 176.906 176.519 -0.444 0.000 0.855 105 W CA -1.182 55.796 57.345 -0.612 0.000 1.642 105 W CB 0.383 29.578 29.460 -0.441 0.000 1.750 105 W HN 1.055 nan 8.180 nan 0.000 0.359 106 G N 0.087 108.802 108.800 -0.143 0.000 3.581 106 G HA2 0.361 4.321 3.960 0.000 0.000 0.248 106 G HA3 0.361 4.321 3.960 0.000 0.000 0.248 106 G C 0.532 175.334 174.900 -0.163 0.000 1.037 106 G CA 0.446 45.426 45.100 -0.199 0.000 0.902 106 G HN 0.260 nan 8.290 nan 0.000 0.512 107 A N -0.078 122.672 122.820 -0.116 0.000 2.569 107 A HA 0.658 4.978 4.320 0.000 0.000 0.284 107 A C 0.987 178.495 177.584 -0.127 0.000 0.948 107 A CA 0.774 52.684 52.037 -0.211 0.000 1.007 107 A CB -0.195 18.707 19.000 -0.163 0.000 1.232 107 A HN 1.854 nan 8.150 nan 0.000 0.530 108 G N 0.516 109.239 108.800 -0.127 0.000 2.814 108 G HA2 -0.123 3.837 3.960 0.000 0.000 0.677 108 G HA3 -0.123 3.837 3.960 0.000 0.000 0.677 108 G C -1.314 173.440 174.900 -0.243 0.000 1.429 108 G CA -0.219 44.771 45.100 -0.183 0.000 0.868 108 G HN 0.159 nan 8.290 nan 0.000 0.553 109 P HA -0.134 nan 4.420 nan 0.000 0.216 109 P C 1.315 178.456 177.300 -0.265 0.000 1.150 109 P CA 2.200 65.055 63.100 -0.408 0.000 0.837 109 P CB -0.086 31.250 31.700 -0.606 0.000 0.786 110 Y N -0.190 120.078 120.300 -0.053 0.000 2.269 110 Y HA 0.093 4.643 4.550 0.000 0.000 0.294 110 Y C 3.002 178.823 175.900 -0.132 0.000 1.120 110 Y CA 0.500 58.554 58.100 -0.077 0.000 1.159 110 Y CB -1.400 37.033 38.460 -0.045 0.000 1.024 110 Y HN -0.057 nan 8.280 nan 0.000 0.532 111 G N 0.627 109.446 108.800 0.031 0.000 2.440 111 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 111 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 111 G C 1.221 176.100 174.900 -0.035 0.000 1.154 111 G CA 1.362 46.468 45.100 0.010 0.000 0.767 111 G HN 0.467 nan 8.290 nan 0.000 0.552 112 N N 0.063 118.755 118.700 -0.014 0.000 2.166 112 N HA -0.106 4.634 4.740 0.000 0.000 0.186 112 N C 2.163 177.698 175.510 0.041 0.000 1.019 112 N CA 0.751 53.823 53.050 0.036 0.000 0.856 112 N CB -0.056 38.468 38.487 0.062 0.000 0.993 112 N HN 0.173 nan 8.380 nan 0.000 0.426 113 Q N 0.440 120.234 119.800 -0.010 0.000 2.437 113 Q HA -0.026 4.314 4.340 0.000 0.000 0.210 113 Q C 1.281 177.288 176.000 0.010 0.000 0.972 113 Q CA 1.049 56.859 55.803 0.011 0.000 0.903 113 Q CB 0.223 28.957 28.738 -0.006 0.000 0.967 113 Q HN 0.472 nan 8.270 nan 0.000 0.486 114 R N -1.978 118.363 120.500 -0.266 0.000 2.383 114 R HA 0.197 4.537 4.340 0.000 0.000 0.205 114 R C -0.230 175.601 176.300 -0.781 0.000 0.875 114 R CA 0.126 55.768 56.100 -0.762 0.000 1.039 114 R CB 0.893 30.210 30.300 -1.639 0.000 1.267 114 R HN -0.034 nan 8.270 nan 0.000 0.635 115 F N 0.494 120.442 119.950 -0.002 0.000 2.563 115 F HA 0.464 4.991 4.527 0.000 0.000 0.316 115 F C 0.055 175.922 175.800 0.112 0.000 1.076 115 F CA -1.629 56.330 58.000 -0.068 0.000 0.921 115 F CB 0.966 39.880 39.000 -0.144 0.000 1.209 115 F HN -0.250 nan 8.300 nan 0.000 0.462 116 I N 3.000 123.694 120.570 0.207 0.000 2.533 116 I HA 0.069 4.239 4.170 0.000 0.000 0.284 116 I C -0.088 176.226 176.117 0.329 0.000 1.109 116 I CA 0.042 61.399 61.300 0.096 0.000 1.412 116 I CB 0.174 38.126 38.000 -0.079 0.000 1.396 116 I HN 0.424 nan 8.210 nan 0.000 0.543 117 N N 6.534 125.565 118.700 0.552 0.000 2.426 117 N HA 0.348 5.088 4.740 0.000 0.000 0.257 117 N C -0.954 174.751 175.510 0.324 0.000 1.002 117 N CA -0.203 53.096 53.050 0.415 0.000 0.942 117 N CB 1.986 40.606 38.487 0.221 0.000 1.112 117 N HN 0.197 nan 8.380 nan 0.000 0.499 118 V N 2.002 122.149 119.914 0.387 0.000 2.540 118 V HA 0.310 4.430 4.120 0.000 0.000 0.302 118 V C -0.011 176.267 176.094 0.307 0.000 1.035 118 V CA -0.827 61.627 62.300 0.256 0.000 0.873 118 V CB 2.457 34.446 31.823 0.277 0.000 0.992 118 V HN 0.423 nan 8.190 nan 0.000 0.428 119 E N 3.862 124.070 120.200 0.014 0.000 2.166 119 E HA 0.513 4.863 4.350 0.000 0.000 0.275 119 E C -0.846 175.862 176.600 0.180 0.000 0.941 119 E CA -0.478 55.940 56.400 0.031 0.000 0.784 119 E CB 2.585 32.079 29.700 -0.344 0.000 1.115 119 E HN 0.543 nan 8.360 nan 0.000 0.399 120 I N 3.092 123.784 120.570 0.203 0.000 2.301 120 I HA 0.097 4.267 4.170 0.000 0.000 0.292 120 I C 0.218 176.431 176.117 0.159 0.000 1.046 120 I CA -0.664 60.741 61.300 0.175 0.000 1.282 120 I CB 0.928 38.989 38.000 0.101 0.000 1.409 120 I HN 0.055 nan 8.210 nan 0.000 0.484 121 V N 6.188 126.226 119.914 0.208 0.000 2.715 121 V HA 0.007 4.127 4.120 0.000 0.000 0.299 121 V C 0.359 176.569 176.094 0.192 0.000 1.054 121 V CA -0.339 62.088 62.300 0.211 0.000 1.077 121 V CB 0.169 32.105 31.823 0.188 0.000 0.972 121 V HN 0.509 nan 8.190 nan 0.000 0.484 122 H N 2.077 121.115 119.070 -0.054 0.000 2.707 122 H HA 0.465 5.021 4.556 0.000 0.000 0.359 122 H C 0.594 175.904 175.328 -0.030 0.000 1.113 122 H CA 0.075 56.091 56.048 -0.052 0.000 1.422 122 H CB 0.678 30.416 29.762 -0.040 0.000 1.443 122 H HN 0.892 nan 8.280 nan 0.000 0.591 123 T N -0.856 113.703 114.554 0.009 0.000 2.907 123 T HA 0.392 4.742 4.350 0.000 0.000 0.290 123 T C 0.140 174.672 174.700 -0.280 0.000 1.066 123 T CA -0.870 61.194 62.100 -0.059 0.000 1.012 123 T CB 1.723 70.630 68.868 0.065 0.000 1.184 123 T HN 0.724 nan 8.240 nan 0.000 0.522 124 H N 0.033 119.254 119.070 0.251 0.000 3.007 124 H HA 0.316 4.872 4.556 0.000 0.000 0.251 124 H C -0.926 174.512 175.328 0.184 0.000 1.188 124 H CA -0.412 55.781 56.048 0.240 0.000 1.017 124 H CB 0.544 30.415 29.762 0.182 0.000 1.805 124 H HN 0.892 nan 8.280 nan 0.000 0.659 125 D N -2.144 118.402 120.400 0.242 0.000 2.583 125 D HA 0.021 4.661 4.640 0.000 0.000 0.248 125 D C 0.673 177.092 176.300 0.198 0.000 1.209 125 D CA -0.927 53.195 54.000 0.203 0.000 0.848 125 D CB 0.771 41.678 40.800 0.179 0.000 1.431 125 D HN -0.150 nan 8.370 nan 0.000 0.436 126 Y N 0.817 121.152 120.300 0.057 0.000 2.128 126 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 126 Y C 1.743 177.660 175.900 0.027 0.000 1.154 126 Y CA 2.421 60.522 58.100 0.001 0.000 1.149 126 Y CB -0.122 38.276 38.460 -0.104 0.000 0.976 126 Y HN 0.678 nan 8.280 nan 0.000 0.505 127 D N -0.911 119.642 120.400 0.255 0.000 2.097 127 D HA -0.184 4.456 4.640 0.000 0.000 0.197 127 D C 2.327 178.709 176.300 0.138 0.000 0.984 127 D CA 1.823 55.974 54.000 0.251 0.000 0.826 127 D CB -0.241 40.736 40.800 0.296 0.000 0.973 127 D HN 0.452 nan 8.370 nan 0.000 0.460 128 S N -0.692 115.082 115.700 0.123 0.000 2.382 128 S HA -0.198 4.272 4.470 0.000 0.000 0.228 128 S C 2.067 176.679 174.600 0.018 0.000 1.027 128 S CA 0.593 58.844 58.200 0.085 0.000 0.991 128 S CB -0.979 62.288 63.200 0.112 0.000 0.823 128 S HN 0.419 nan 8.310 nan 0.000 0.469 129 F N 3.000 122.860 119.950 -0.150 0.000 2.102 129 F HA 0.043 4.570 4.527 0.000 0.000 0.298 129 F C 2.590 178.206 175.800 -0.306 0.000 1.105 129 F CA 1.158 58.978 58.000 -0.300 0.000 1.239 129 F CB -0.842 37.877 39.000 -0.468 0.000 0.991 129 F HN 0.288 nan 8.300 nan 0.000 0.474 130 A N 0.780 123.449 122.820 -0.252 0.000 1.908 130 A HA -0.202 4.118 4.320 0.000 0.000 0.218 130 A C 2.307 179.782 177.584 -0.180 0.000 1.181 130 A CA 1.798 53.670 52.037 -0.273 0.000 0.627 130 A CB -0.772 18.183 19.000 -0.075 0.000 0.818 130 A HN 0.474 nan 8.150 nan 0.000 0.445 131 R N 0.141 120.600 120.500 -0.068 0.000 2.081 131 R HA -0.131 4.209 4.340 0.000 0.000 0.235 131 R C 2.637 178.897 176.300 -0.065 0.000 1.131 131 R CA 1.727 57.817 56.100 -0.017 0.000 0.960 131 R CB -0.503 29.817 30.300 0.033 0.000 0.856 131 R HN 0.738 nan 8.270 nan 0.000 0.436 132 S N 0.407 116.015 115.700 -0.153 0.000 2.399 132 S HA -0.118 4.352 4.470 0.000 0.000 0.231 132 S C 2.032 176.539 174.600 -0.154 0.000 1.022 132 S CA 0.941 59.058 58.200 -0.138 0.000 0.983 132 S CB -0.048 63.050 63.200 -0.171 0.000 0.803 132 S HN 0.094 nan 8.310 nan 0.000 0.480 133 M N 2.241 121.631 119.600 -0.350 0.000 2.099 133 M HA 0.055 4.535 4.480 0.000 0.000 0.262 133 M C 2.229 178.537 176.300 0.013 0.000 1.067 133 M CA 1.462 56.613 55.300 -0.248 0.000 1.124 133 M CB -1.968 30.297 32.600 -0.558 0.000 1.353 133 M HN 0.454 nan 8.290 nan 0.000 0.410 134 N N 1.103 119.811 118.700 0.012 0.000 2.104 134 N HA -0.161 4.579 4.740 0.000 0.000 0.190 134 N C 1.298 176.881 175.510 0.121 0.000 1.024 134 N CA 1.536 54.660 53.050 0.122 0.000 0.853 134 N CB -0.088 38.485 38.487 0.143 0.000 1.008 134 N HN 0.252 nan 8.380 nan 0.000 0.424 135 N N -0.625 118.130 118.700 0.091 0.000 2.142 135 N HA -0.159 4.581 4.740 0.000 0.000 0.186 135 N C 1.468 177.056 175.510 0.129 0.000 1.023 135 N CA 0.824 53.932 53.050 0.097 0.000 0.852 135 N CB -0.745 37.786 38.487 0.073 0.000 0.998 135 N HN 0.410 nan 8.380 nan 0.000 0.424 136 Y N 1.559 121.904 120.300 0.075 0.000 2.097 136 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 136 Y C 2.311 178.308 175.900 0.161 0.000 1.152 136 Y CA 2.050 60.225 58.100 0.126 0.000 1.136 136 Y CB -0.401 38.120 38.460 0.102 0.000 0.975 136 Y HN 0.087 nan 8.280 nan 0.000 0.498 137 A N -0.346 122.659 122.820 0.309 0.000 1.933 137 A HA -0.223 4.097 4.320 0.000 0.000 0.218 137 A C 2.145 179.775 177.584 0.078 0.000 1.175 137 A CA 1.920 54.093 52.037 0.227 0.000 0.628 137 A CB -0.962 18.166 19.000 0.214 0.000 0.814 137 A HN 0.636 nan 8.150 nan 0.000 0.444 138 D N -1.870 118.568 120.400 0.063 0.000 2.097 138 D HA -0.175 4.465 4.640 0.000 0.000 0.197 138 D C 1.745 178.045 176.300 0.000 0.000 0.984 138 D CA 1.501 55.507 54.000 0.009 0.000 0.826 138 D CB -0.141 40.669 40.800 0.017 0.000 0.973 138 D HN 0.510 nan 8.370 nan 0.000 0.460 139 Y N 1.578 121.817 120.300 -0.103 0.000 2.128 139 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 139 Y C 2.216 178.036 175.900 -0.133 0.000 1.154 139 Y CA 2.096 60.121 58.100 -0.125 0.000 1.149 139 Y CB -0.514 37.846 38.460 -0.166 0.000 0.976 139 Y HN -0.006 nan 8.280 nan 0.000 0.505 140 A N 0.427 123.145 122.820 -0.170 0.000 1.877 140 A HA -0.154 4.166 4.320 0.000 0.000 0.216 140 A C 2.440 179.977 177.584 -0.078 0.000 1.186 140 A CA 2.132 54.081 52.037 -0.147 0.000 0.620 140 A CB -1.590 17.381 19.000 -0.048 0.000 0.822 140 A HN 0.614 nan 8.150 nan 0.000 0.443 141 A N -1.174 121.624 122.820 -0.036 0.000 1.933 141 A HA -0.097 4.224 4.320 0.000 0.000 0.218 141 A C 2.298 179.883 177.584 0.002 0.000 1.175 141 A CA 2.338 54.392 52.037 0.027 0.000 0.628 141 A CB -1.289 17.712 19.000 0.001 0.000 0.814 141 A HN 0.440 nan 8.150 nan 0.000 0.444 142 T N -0.041 114.449 114.554 -0.105 0.000 2.708 142 T HA -0.147 4.203 4.350 0.000 0.000 0.266 142 T C 2.106 176.742 174.700 -0.107 0.000 1.037 142 T CA 1.611 63.630 62.100 -0.135 0.000 1.146 142 T CB -0.231 68.516 68.868 -0.203 0.000 0.865 142 T HN 0.472 nan 8.240 nan 0.000 0.435 143 Q N 0.741 120.426 119.800 -0.191 0.000 2.079 143 Q HA 0.100 4.440 4.340 0.000 0.000 0.200 143 Q C 2.503 178.610 176.000 0.178 0.000 0.974 143 Q CA 0.969 56.763 55.803 -0.016 0.000 0.840 143 Q CB -0.729 27.934 28.738 -0.124 0.000 0.898 143 Q HN 0.489 nan 8.270 nan 0.000 0.430 144 L N 0.572 121.863 121.223 0.112 0.000 2.017 144 L HA -0.227 4.113 4.340 0.000 0.000 0.208 144 L C 2.751 179.750 176.870 0.214 0.000 1.073 144 L CA 1.467 56.396 54.840 0.149 0.000 0.745 144 L CB -0.503 41.598 42.059 0.070 0.000 0.894 144 L HN 0.304 nan 8.230 nan 0.000 0.432 145 Q N -0.588 119.346 119.800 0.224 0.000 2.061 145 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 145 Q C 2.333 178.374 176.000 0.068 0.000 0.984 145 Q CA 2.065 57.953 55.803 0.143 0.000 0.846 145 Q CB -0.300 28.436 28.738 -0.004 0.000 0.902 145 Q HN 0.469 nan 8.270 nan 0.000 0.421 146 Y N -0.152 120.087 120.300 -0.101 0.000 2.224 146 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 146 Y C 0.981 176.690 175.900 -0.319 0.000 1.146 146 Y CA 1.588 59.538 58.100 -0.249 0.000 1.182 146 Y CB -0.259 37.977 38.460 -0.374 0.000 0.983 146 Y HN 0.201 nan 8.280 nan 0.000 0.524 147 Y N 0.704 120.921 120.300 -0.138 0.000 2.461 147 Y HA 0.114 4.664 4.550 0.000 0.000 0.277 147 Y C 1.103 176.923 175.900 -0.132 0.000 1.182 147 Y CA 0.346 58.319 58.100 -0.213 0.000 1.276 147 Y CB -0.726 37.663 38.460 -0.118 0.000 1.087 147 Y HN 0.235 nan 8.280 nan 0.000 0.519 148 N N 0.584 119.290 118.700 0.011 0.000 2.727 148 N HA -0.218 4.522 4.740 0.000 0.000 0.249 148 N C -1.367 174.180 175.510 0.062 0.000 1.048 148 N CA 0.445 53.514 53.050 0.031 0.000 0.714 148 N CB -1.342 37.135 38.487 -0.016 0.000 0.959 148 N HN 0.370 nan 8.380 nan 0.000 0.544 149 L N -0.228 121.047 121.223 0.087 0.000 2.331 149 L HA 0.498 4.838 4.340 0.000 0.000 0.275 149 L C 0.690 177.539 176.870 -0.035 0.000 1.022 149 L CA -0.882 53.983 54.840 0.041 0.000 0.812 149 L CB 1.515 43.603 42.059 0.049 0.000 1.257 149 L HN -0.030 nan 8.230 nan 0.000 0.435 150 K N 2.607 122.946 120.400 -0.102 0.000 2.164 150 K HA 0.446 4.766 4.320 0.000 0.000 0.258 150 K C -2.503 173.944 176.600 -0.255 0.000 0.951 150 K CA -1.772 54.329 56.287 -0.309 0.000 0.844 150 K CB 1.883 34.308 32.500 -0.125 0.000 1.099 150 K HN 0.256 nan 8.250 nan 0.000 0.435 151 P HA 0.051 nan 4.420 nan 0.000 0.267 151 P C -0.877 176.540 177.300 0.195 0.000 1.205 151 P CA 0.232 63.305 63.100 -0.045 0.000 0.765 151 P CB 0.530 32.174 31.700 -0.094 0.000 0.828 152 D N 1.327 121.856 120.400 0.216 0.000 2.591 152 D HA 0.116 4.756 4.640 0.000 0.000 0.222 152 D C -1.077 175.169 176.300 -0.091 0.000 1.360 152 D CA -0.300 53.749 54.000 0.082 0.000 0.967 152 D CB 1.348 42.156 40.800 0.013 0.000 1.456 152 D HN 0.084 nan 8.370 nan 0.000 0.588 153 S N 2.284 117.741 115.700 -0.404 0.000 2.505 153 S HA 0.520 4.990 4.470 0.000 0.000 0.276 153 S C 1.007 175.306 174.600 -0.502 0.000 1.274 153 S CA 0.171 58.027 58.200 -0.573 0.000 1.053 153 S CB 0.839 63.442 63.200 -0.995 0.000 0.919 153 S HN 0.500 nan 8.310 nan 0.000 0.490 154 A N 4.003 126.408 122.820 -0.692 0.000 2.251 154 A HA 0.211 4.531 4.320 0.000 0.000 0.209 154 A C 1.652 178.788 177.584 -0.748 0.000 1.187 154 A CA 0.416 51.835 52.037 -1.030 0.000 0.823 154 A CB -0.404 17.182 19.000 -2.356 0.000 0.846 154 A HN 0.870 nan 8.150 nan 0.000 0.486 155 E N 1.261 121.214 120.200 -0.412 0.000 2.118 155 E HA -0.156 4.194 4.350 0.000 0.000 0.195 155 E C 1.416 178.018 176.600 0.003 0.000 0.992 155 E CA 1.819 58.118 56.400 -0.168 0.000 0.804 155 E CB -0.059 29.616 29.700 -0.042 0.000 0.741 155 E HN 0.581 nan 8.360 nan 0.000 0.458 156 N N -0.307 118.335 118.700 -0.097 0.000 2.322 156 N HA -0.011 4.729 4.740 0.000 0.000 0.181 156 N C 0.065 175.559 175.510 -0.026 0.000 1.088 156 N CA 1.077 54.132 53.050 0.008 0.000 0.885 156 N CB 0.612 39.077 38.487 -0.037 0.000 1.013 156 N HN 0.321 nan 8.380 nan 0.000 0.472 157 D N -1.803 118.373 120.400 -0.373 0.000 2.525 157 D HA 0.161 4.801 4.640 0.000 0.000 0.231 157 D C 0.971 176.660 176.300 -1.017 0.000 1.216 157 D CA 0.083 53.784 54.000 -0.498 0.000 0.813 157 D CB -0.216 40.426 40.800 -0.263 0.000 1.108 157 D HN 0.041 nan 8.370 nan 0.000 0.524 158 G N 0.898 108.712 108.800 -1.643 0.000 2.198 158 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 158 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 158 G C -0.036 174.546 174.900 -0.530 0.000 1.025 158 G CA 0.178 44.411 45.100 -1.445 0.000 0.769 158 G HN 0.480 nan 8.290 nan 0.000 0.507 159 R N -0.834 119.359 120.500 -0.512 0.000 2.686 159 R HA 0.702 5.042 4.340 0.000 0.000 0.286 159 R C 0.510 176.669 176.300 -0.236 0.000 0.969 159 R CA 0.064 56.056 56.100 -0.181 0.000 0.898 159 R CB 2.065 32.286 30.300 -0.132 0.000 1.183 159 R HN 1.285 nan 8.270 nan 0.000 0.456 160 G N -0.193 108.615 108.800 0.013 0.000 2.293 160 G HA2 -0.152 3.808 3.960 0.000 0.000 0.282 160 G HA3 -0.152 3.808 3.960 0.000 0.000 0.282 160 G C 0.096 175.138 174.900 0.238 0.000 1.299 160 G CA -0.103 45.001 45.100 0.007 0.000 1.018 160 G HN 0.537 nan 8.290 nan 0.000 0.478 161 T N -3.062 111.577 114.554 0.142 0.000 3.004 161 T HA 0.513 4.863 4.350 0.000 0.000 0.266 161 T C 0.256 175.091 174.700 0.224 0.000 0.986 161 T CA 0.915 63.154 62.100 0.232 0.000 0.902 161 T CB 0.631 69.579 68.868 0.135 0.000 1.118 161 T HN 1.240 nan 8.240 nan 0.000 0.522 162 V N 2.022 122.017 119.914 0.136 0.000 2.407 162 V HA 0.574 4.694 4.120 0.000 0.000 0.291 162 V C -1.545 174.545 176.094 -0.006 0.000 1.018 162 V CA -1.091 61.325 62.300 0.195 0.000 0.842 162 V CB 0.884 32.938 31.823 0.385 0.000 0.996 162 V HN 0.450 nan 8.190 nan 0.000 0.426 163 W N 2.711 123.898 121.300 -0.187 0.000 2.683 163 W HA 0.606 5.267 4.660 0.000 0.000 0.329 163 W C 0.655 177.007 176.519 -0.277 0.000 1.037 163 W CA -0.617 56.547 57.345 -0.302 0.000 1.232 163 W CB 1.905 31.024 29.460 -0.569 0.000 1.390 163 W HN 0.643 nan 8.180 nan 0.000 0.465 164 T N -2.310 112.124 114.554 -0.200 0.000 2.868 164 T HA 0.060 4.410 4.350 0.000 0.000 0.292 164 T C 1.000 175.682 174.700 -0.030 0.000 1.028 164 T CA 0.056 62.005 62.100 -0.252 0.000 1.059 164 T CB 1.020 69.579 68.868 -0.514 0.000 0.991 164 T HN 0.666 nan 8.240 nan 0.000 0.531 165 H N 1.295 120.253 119.070 -0.186 0.000 2.387 165 H HA -0.081 4.475 4.556 0.000 0.000 0.299 165 H C 2.399 177.760 175.328 0.055 0.000 1.099 165 H CA 1.242 57.248 56.048 -0.071 0.000 1.315 165 H CB -0.375 29.362 29.762 -0.043 0.000 1.380 165 H HN 0.834 nan 8.280 nan 0.000 0.513 166 A N 0.886 123.813 122.820 0.179 0.000 1.892 166 A HA -0.229 4.091 4.320 0.000 0.000 0.218 166 A C 2.572 180.272 177.584 0.192 0.000 1.188 166 A CA 1.773 53.913 52.037 0.172 0.000 0.631 166 A CB -1.243 17.901 19.000 0.241 0.000 0.822 166 A HN 0.611 nan 8.150 nan 0.000 0.447 167 A N -0.225 122.722 122.820 0.211 0.000 1.933 167 A HA -0.059 4.261 4.320 0.000 0.000 0.218 167 A C 2.124 180.071 177.584 0.606 0.000 1.175 167 A CA 1.464 53.712 52.037 0.351 0.000 0.628 167 A CB -0.601 18.509 19.000 0.183 0.000 0.814 167 A HN 0.523 nan 8.150 nan 0.000 0.444 168 I N -0.261 120.643 120.570 0.556 0.000 2.179 168 I HA -0.249 3.921 4.170 0.000 0.000 0.242 168 I C 2.703 179.031 176.117 0.353 0.000 1.088 168 I CA 1.559 63.127 61.300 0.448 0.000 1.357 168 I CB -0.468 37.673 38.000 0.236 0.000 1.051 168 I HN 0.231 nan 8.210 nan 0.000 0.409 169 S N 0.757 116.641 115.700 0.307 0.000 2.370 169 S HA -0.236 4.234 4.470 0.000 0.000 0.226 169 S C 1.792 176.461 174.600 0.115 0.000 1.033 169 S CA 2.054 60.378 58.200 0.207 0.000 1.011 169 S CB -0.492 62.809 63.200 0.168 0.000 0.852 169 S HN 0.462 nan 8.310 nan 0.000 0.457 170 N N 0.275 118.999 118.700 0.041 0.000 2.171 170 N HA 0.024 4.764 4.740 0.000 0.000 0.184 170 N C 1.168 176.507 175.510 -0.285 0.000 1.021 170 N CA 1.324 54.244 53.050 -0.216 0.000 0.854 170 N CB -0.202 38.001 38.487 -0.472 0.000 0.994 170 N HN 0.346 nan 8.380 nan 0.000 0.426 171 F N -0.516 119.559 119.950 0.208 0.000 2.505 171 F HA 0.332 4.859 4.527 0.000 0.000 0.289 171 F C 1.715 177.639 175.800 0.206 0.000 1.101 171 F CA 0.272 58.404 58.000 0.219 0.000 1.446 171 F CB 0.172 39.359 39.000 0.311 0.000 1.123 171 F HN -0.022 nan 8.300 nan 0.000 0.564 172 L N -1.527 119.925 121.223 0.383 0.000 2.500 172 L HA 0.440 4.780 4.340 0.000 0.000 0.219 172 L C 1.432 178.465 176.870 0.272 0.000 1.057 172 L CA 0.479 55.479 54.840 0.266 0.000 0.854 172 L CB -0.790 41.422 42.059 0.256 0.000 1.078 172 L HN 0.235 nan 8.230 nan 0.000 0.480 173 G N 0.529 109.486 108.800 0.262 0.000 2.601 173 G HA2 -0.099 3.861 3.960 0.000 0.000 0.252 173 G HA3 -0.099 3.861 3.960 0.000 0.000 0.252 173 G C 0.787 175.876 174.900 0.315 0.000 1.294 173 G CA -0.089 45.163 45.100 0.252 0.000 0.912 173 G HN 0.777 nan 8.290 nan 0.000 0.574 174 G N -2.622 106.314 108.800 0.228 0.000 2.184 174 G HA2 0.223 4.183 3.960 0.000 0.000 0.264 174 G HA3 0.223 4.183 3.960 0.000 0.000 0.264 174 G C 1.098 175.972 174.900 -0.043 0.000 0.975 174 G CA 2.134 47.195 45.100 -0.064 0.000 0.642 174 G HN 2.792 nan 8.290 nan 0.000 0.536 175 T N -1.060 113.538 114.554 0.073 0.000 2.827 175 T HA 0.496 4.846 4.350 0.000 0.000 0.328 175 T C -0.550 174.242 174.700 0.153 0.000 1.598 175 T CA 0.883 63.050 62.100 0.112 0.000 1.043 175 T CB 1.203 70.186 68.868 0.191 0.000 1.447 175 T HN 0.488 nan 8.240 nan 0.000 0.491 176 D N -0.647 119.862 120.400 0.182 0.000 2.525 176 D HA 0.184 4.824 4.640 0.000 0.000 0.231 176 D C 0.208 176.577 176.300 0.115 0.000 1.216 176 D CA -0.144 53.939 54.000 0.138 0.000 0.813 176 D CB -0.255 40.603 40.800 0.096 0.000 1.108 176 D HN 0.625 nan 8.370 nan 0.000 0.524 177 H N 0.411 119.341 119.070 -0.233 0.000 2.871 177 H HA 0.409 4.965 4.556 0.000 0.000 0.355 177 H C 0.381 175.539 175.328 -0.285 0.000 1.092 177 H CA 0.255 56.068 56.048 -0.392 0.000 1.420 177 H CB 1.544 30.809 29.762 -0.828 0.000 1.400 177 H HN 0.257 nan 8.280 nan 0.000 0.604 178 A N 3.038 125.846 122.820 -0.020 0.000 2.503 178 A HA 0.013 4.333 4.320 0.000 0.000 0.263 178 A C 0.197 177.834 177.584 0.089 0.000 1.258 178 A CA -0.566 51.510 52.037 0.064 0.000 0.936 178 A CB -0.057 18.989 19.000 0.077 0.000 1.070 178 A HN 0.787 nan 8.150 nan 0.000 0.522 179 D N 0.463 120.897 120.400 0.057 0.000 2.400 179 D HA 0.080 4.720 4.640 0.000 0.000 0.238 179 D C -2.338 173.927 176.300 -0.059 0.000 1.157 179 D CA -1.045 52.999 54.000 0.074 0.000 0.889 179 D CB 0.948 41.845 40.800 0.163 0.000 1.199 179 D HN 0.164 nan 8.370 nan 0.000 0.436 180 P HA 0.097 nan 4.420 nan 0.000 0.263 180 P C 0.486 177.830 177.300 0.074 0.000 1.448 180 P CA 0.042 63.158 63.100 0.026 0.000 0.983 180 P CB -0.059 31.671 31.700 0.050 0.000 1.481 181 H N 0.280 119.425 119.070 0.125 0.000 2.289 181 H HA -0.195 4.361 4.556 0.000 0.000 0.296 181 H C 2.271 177.666 175.328 0.111 0.000 1.091 181 H CA 2.081 58.194 56.048 0.108 0.000 1.274 181 H CB -0.225 29.571 29.762 0.057 0.000 1.364 181 H HN 0.126 nan 8.280 nan 0.000 0.490 182 Q N 0.052 119.991 119.800 0.233 0.000 2.119 182 Q HA -0.181 4.160 4.340 0.000 0.000 0.201 182 Q C 2.046 178.142 176.000 0.161 0.000 0.972 182 Q CA 1.471 57.370 55.803 0.160 0.000 0.847 182 Q CB -0.521 28.297 28.738 0.133 0.000 0.903 182 Q HN 0.587 nan 8.270 nan 0.000 0.433 183 Y N 0.367 120.728 120.300 0.101 0.000 2.097 183 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 183 Y C 1.668 177.663 175.900 0.160 0.000 1.152 183 Y CA 2.063 60.215 58.100 0.086 0.000 1.136 183 Y CB -0.407 38.065 38.460 0.021 0.000 0.975 183 Y HN 0.171 nan 8.280 nan 0.000 0.498 184 L N -0.247 121.003 121.223 0.045 0.000 2.046 184 L HA -0.236 4.104 4.340 0.000 0.000 0.208 184 L C 2.651 179.540 176.870 0.031 0.000 1.077 184 L CA 1.597 56.495 54.840 0.097 0.000 0.747 184 L CB -0.637 41.610 42.059 0.314 0.000 0.896 184 L HN 0.159 nan 8.230 nan 0.000 0.432 185 R N 0.180 120.705 120.500 0.042 0.000 2.105 185 R HA -0.153 4.187 4.340 0.000 0.000 0.239 185 R C 2.562 178.806 176.300 -0.093 0.000 1.135 185 R CA 1.724 57.825 56.100 0.002 0.000 0.967 185 R CB -0.481 29.837 30.300 0.029 0.000 0.861 185 R HN 0.492 nan 8.270 nan 0.000 0.442 186 S N -0.033 115.573 115.700 -0.157 0.000 2.474 186 S HA -0.119 4.352 4.470 0.000 0.000 0.235 186 S C 1.163 175.442 174.600 -0.533 0.000 0.997 186 S CA 0.819 58.852 58.200 -0.278 0.000 0.949 186 S CB -0.156 62.900 63.200 -0.241 0.000 0.766 186 S HN 0.401 nan 8.310 nan 0.000 0.517 187 H N 1.477 120.232 119.070 -0.526 0.000 2.487 187 H HA 0.317 4.873 4.556 0.000 0.000 0.290 187 H C -0.189 174.828 175.328 -0.517 0.000 1.081 187 H CA -0.011 55.564 56.048 -0.788 0.000 1.116 187 H CB -0.431 28.210 29.762 -1.868 0.000 1.560 187 H HN 0.542 nan 8.280 nan 0.000 0.548 188 N N 0.024 118.622 118.700 -0.171 0.000 2.725 188 N HA -0.268 4.472 4.740 0.000 0.000 0.249 188 N C -0.787 174.786 175.510 0.105 0.000 1.103 188 N CA 0.512 53.541 53.050 -0.034 0.000 0.707 188 N CB -1.196 37.278 38.487 -0.022 0.000 1.043 188 N HN 0.375 nan 8.380 nan 0.000 0.553 189 Y N 0.256 120.527 120.300 -0.049 0.000 2.833 189 Y HA 0.775 5.325 4.550 0.000 0.000 0.319 189 Y C -0.375 175.576 175.900 0.085 0.000 1.254 189 Y CA -0.290 57.849 58.100 0.066 0.000 1.138 189 Y CB 1.713 40.307 38.460 0.223 0.000 1.352 189 Y HN 0.103 nan 8.280 nan 0.000 0.546 190 S N -0.600 114.935 115.700 -0.276 0.000 2.567 190 S HA 0.168 4.638 4.470 0.000 0.000 0.270 190 S C -0.371 174.140 174.600 -0.148 0.000 1.152 190 S CA -0.644 57.493 58.200 -0.105 0.000 0.835 190 S CB 0.752 63.900 63.200 -0.088 0.000 1.115 190 S HN 0.764 nan 8.310 nan 0.000 0.459 191 Y N 2.073 122.378 120.300 0.008 0.000 2.207 191 Y HA 0.004 4.554 4.550 0.000 0.000 0.287 191 Y C 2.403 178.309 175.900 0.010 0.000 1.156 191 Y CA 2.418 60.533 58.100 0.026 0.000 1.182 191 Y CB -0.886 37.638 38.460 0.106 0.000 0.979 191 Y HN 0.922 nan 8.280 nan 0.000 0.521 192 A N 0.308 123.036 122.820 -0.154 0.000 1.908 192 A HA -0.231 4.089 4.320 0.000 0.000 0.218 192 A C 2.088 179.542 177.584 -0.217 0.000 1.181 192 A CA 2.042 53.957 52.037 -0.204 0.000 0.627 192 A CB -0.714 18.243 19.000 -0.071 0.000 0.818 192 A HN 0.659 nan 8.150 nan 0.000 0.445 193 E N -0.861 119.154 120.200 -0.309 0.000 2.072 193 E HA -0.148 4.202 4.350 0.000 0.000 0.191 193 E C 1.952 178.434 176.600 -0.197 0.000 0.985 193 E CA 1.071 57.274 56.400 -0.329 0.000 0.801 193 E CB -0.254 29.028 29.700 -0.697 0.000 0.750 193 E HN 0.487 nan 8.360 nan 0.000 0.452 194 L N 0.423 121.498 121.223 -0.246 0.000 2.012 194 L HA -0.218 4.122 4.340 0.000 0.000 0.210 194 L C 2.244 179.109 176.870 -0.009 0.000 1.073 194 L CA 1.755 56.633 54.840 0.065 0.000 0.748 194 L CB -0.668 41.475 42.059 0.140 0.000 0.891 194 L HN 0.144 nan 8.230 nan 0.000 0.431 195 Y N 0.234 120.328 120.300 -0.343 0.000 2.165 195 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 195 Y C 2.365 178.231 175.900 -0.056 0.000 1.155 195 Y CA 2.134 60.068 58.100 -0.277 0.000 1.164 195 Y CB -0.436 37.691 38.460 -0.555 0.000 0.978 195 Y HN 0.434 nan 8.280 nan 0.000 0.513 196 D N -0.358 120.016 120.400 -0.043 0.000 2.144 196 D HA -0.185 4.455 4.640 0.000 0.000 0.199 196 D C 2.030 178.351 176.300 0.036 0.000 0.984 196 D CA 1.102 55.123 54.000 0.036 0.000 0.834 196 D CB -0.281 40.601 40.800 0.135 0.000 0.955 196 D HN 0.377 nan 8.370 nan 0.000 0.465 197 L N 0.149 121.409 121.223 0.062 0.000 2.072 197 L HA 0.030 4.370 4.340 0.000 0.000 0.205 197 L C 2.107 178.998 176.870 0.035 0.000 1.079 197 L CA 1.209 56.123 54.840 0.124 0.000 0.752 197 L CB -0.390 41.801 42.059 0.220 0.000 0.906 197 L HN 0.130 nan 8.230 nan 0.000 0.436 198 I N -1.812 118.743 120.570 -0.026 0.000 2.163 198 I HA -0.376 3.794 4.170 0.000 0.000 0.243 198 I C 2.333 178.355 176.117 -0.158 0.000 1.085 198 I CA 1.711 62.972 61.300 -0.065 0.000 1.347 198 I CB -0.495 37.468 38.000 -0.060 0.000 1.044 198 I HN 0.291 nan 8.210 nan 0.000 0.408 199 Y N 1.450 121.474 120.300 -0.461 0.000 2.145 199 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 199 Y C 2.649 178.333 175.900 -0.361 0.000 1.145 199 Y CA 2.189 60.034 58.100 -0.426 0.000 1.148 199 Y CB -0.256 37.909 38.460 -0.491 0.000 0.981 199 Y HN 0.188 nan 8.280 nan 0.000 0.507 200 E N 0.045 119.984 120.200 -0.436 0.000 2.051 200 E HA -0.245 4.105 4.350 0.000 0.000 0.192 200 E C 2.089 178.475 176.600 -0.356 0.000 0.991 200 E CA 1.569 57.582 56.400 -0.646 0.000 0.799 200 E CB -0.101 29.308 29.700 -0.484 0.000 0.748 200 E HN 0.456 nan 8.360 nan 0.000 0.449 201 K N -0.443 119.820 120.400 -0.228 0.000 2.097 201 K HA -0.194 4.126 4.320 0.000 0.000 0.206 201 K C 2.136 178.601 176.600 -0.226 0.000 1.049 201 K CA 1.381 57.521 56.287 -0.245 0.000 0.933 201 K CB -0.348 32.054 32.500 -0.162 0.000 0.717 201 K HN 0.248 nan 8.250 nan 0.000 0.442 202 Y N 1.816 121.936 120.300 -0.299 0.000 2.128 202 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 202 Y C 1.761 177.476 175.900 -0.307 0.000 1.154 202 Y CA 1.424 59.352 58.100 -0.286 0.000 1.149 202 Y CB -0.194 38.083 38.460 -0.306 0.000 0.976 202 Y HN -0.060 nan 8.280 nan 0.000 0.505 203 L N -0.462 120.558 121.223 -0.338 0.000 2.083 203 L HA -0.224 4.116 4.340 0.000 0.000 0.209 203 L C 2.371 179.056 176.870 -0.309 0.000 1.083 203 L CA 1.347 55.982 54.840 -0.341 0.000 0.752 203 L CB -0.528 41.354 42.059 -0.294 0.000 0.899 203 L HN 0.307 nan 8.230 nan 0.000 0.433 204 I N -0.184 120.201 120.570 -0.308 0.000 2.202 204 I HA -0.280 3.890 4.170 0.000 0.000 0.242 204 I C 2.482 178.426 176.117 -0.288 0.000 1.091 204 I CA 1.382 62.511 61.300 -0.286 0.000 1.368 204 I CB -0.232 37.546 38.000 -0.370 0.000 1.058 204 I HN 0.170 nan 8.210 nan 0.000 0.410 205 K N 0.173 120.374 120.400 -0.331 0.000 2.147 205 K HA -0.125 4.195 4.320 0.000 0.000 0.205 205 K C 1.705 178.111 176.600 -0.323 0.000 1.049 205 K CA 1.865 57.969 56.287 -0.305 0.000 0.936 205 K CB -0.260 32.061 32.500 -0.298 0.000 0.722 205 K HN 0.458 nan 8.250 nan 0.000 0.446 206 T N -1.470 112.824 114.554 -0.433 0.000 3.188 206 T HA 0.178 4.528 4.350 0.000 0.000 0.250 206 T C -0.024 174.529 174.700 -0.245 0.000 1.077 206 T CA -0.377 61.492 62.100 -0.384 0.000 0.967 206 T CB -0.207 68.317 68.868 -0.572 0.000 1.006 206 T HN 0.096 nan 8.240 nan 0.000 0.552 207 K N 0.930 121.203 120.400 -0.213 0.000 3.096 207 K HA -0.228 4.092 4.320 0.000 0.000 0.266 207 K C 0.756 177.291 176.600 -0.108 0.000 1.043 207 K CA 0.761 56.963 56.287 -0.142 0.000 0.758 207 K CB -1.513 30.919 32.500 -0.113 0.000 1.260 207 K HN 0.581 nan 8.250 nan 0.000 0.481 208 Q N -0.553 119.176 119.800 -0.117 0.000 2.402 208 Q HA 0.092 4.433 4.340 0.000 0.000 0.231 208 Q C 0.822 176.808 176.000 -0.023 0.000 0.888 208 Q CA 0.875 56.639 55.803 -0.064 0.000 0.938 208 Q CB 0.966 29.664 28.738 -0.066 0.000 1.086 208 Q HN 0.394 nan 8.270 nan 0.000 0.543 209 V N -3.236 116.655 119.914 -0.038 0.000 3.102 209 V HA 0.860 4.980 4.120 0.000 0.000 0.312 209 V C -0.717 175.371 176.094 -0.009 0.000 1.135 209 V CA -1.376 60.936 62.300 0.019 0.000 1.022 209 V CB 1.406 33.287 31.823 0.097 0.000 1.056 209 V HN 0.033 nan 8.190 nan 0.000 0.436 210 A N 2.663 125.504 122.820 0.035 0.000 2.462 210 A HA 0.719 5.039 4.320 0.000 0.000 0.243 210 A C -2.152 175.434 177.584 0.004 0.000 1.076 210 A CA -0.975 51.077 52.037 0.024 0.000 0.773 210 A CB -0.707 18.330 19.000 0.062 0.000 1.010 210 A HN 0.853 nan 8.150 nan 0.000 0.493 211 P HA 0.111 nan 4.420 nan 0.000 0.273 211 P C -0.210 177.122 177.300 0.054 0.000 1.250 211 P CA -0.302 62.721 63.100 -0.129 0.000 0.793 211 P CB 0.331 31.964 31.700 -0.112 0.000 1.011 212 W N 0.061 121.359 121.300 -0.003 0.000 2.089 212 W HA 0.600 5.260 4.660 0.000 0.000 0.362 212 W C 0.840 177.357 176.519 -0.003 0.000 1.362 212 W CA 0.059 57.406 57.345 0.003 0.000 1.460 212 W CB -0.582 28.880 29.460 0.003 0.000 1.204 212 W HN 0.661 nan 8.180 nan 0.000 0.657 213 G N 0.000 108.951 108.800 0.251 0.000 5.446 213 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 213 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 213 G CA 0.000 45.179 45.100 0.131 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925