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 3ak1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSFKRYELP PLPYNYNALE PYIIEEIMKL HHQKHHNTYV KGANAALEKI DATA SEQUENCE EKHLKGEIQI DVRAVMRDFS FNYAGHIMHT IFWPNMAPPG KGGGTPGGRV DATA SEQUENCE ADLIEKQFGG FEKFKALFSA AAKTVEGVGW GVLAFDPLTE ELRILQVEKH DATA SEQUENCE NVLMTAGLVP ILVIDVWEHA YYLQYKNDRG SYVENWWNVV NWDDVEKRLE DATA SEQUENCE QALNNAKPLY LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 V N 2.344 122.269 119.914 0.018 0.000 2.495 2 V HA 0.430 4.549 4.120 -0.002 0.000 0.298 2 V C 0.238 176.347 176.094 0.026 0.000 1.031 2 V CA -0.635 61.671 62.300 0.011 0.000 0.871 2 V CB 1.854 33.680 31.823 0.004 0.000 0.988 2 V HN 0.888 nan 8.190 nan 0.000 0.432 3 S N 4.736 120.436 115.700 0.000 0.000 2.546 3 S HA 0.186 4.654 4.470 -0.002 0.000 0.290 3 S C 0.071 174.640 174.600 -0.052 0.000 1.290 3 S CA -0.488 57.704 58.200 -0.014 0.000 1.069 3 S CB -0.280 62.856 63.200 -0.105 0.000 0.846 3 S HN 0.569 nan 8.310 nan 0.000 0.495 4 F N 3.520 123.455 119.950 -0.024 0.000 2.628 4 F HA 0.274 4.800 4.527 -0.002 0.000 0.362 4 F C 0.424 176.185 175.800 -0.065 0.000 1.148 4 F CA -0.656 57.318 58.000 -0.043 0.000 1.352 4 F CB 0.295 39.271 39.000 -0.040 0.000 1.081 4 F HN 0.503 nan 8.300 nan 0.000 0.605 5 K N 3.234 123.617 120.400 -0.029 0.000 2.349 5 K HA 0.227 4.546 4.320 -0.002 0.000 0.288 5 K C -0.253 176.250 176.600 -0.161 0.000 1.058 5 K CA -0.569 55.635 56.287 -0.139 0.000 0.953 5 K CB 0.430 32.892 32.500 -0.063 0.000 0.997 5 K HN 0.702 nan 8.250 nan 0.000 0.477 6 R N 2.804 123.152 120.500 -0.254 0.000 2.594 6 R HA 0.104 4.442 4.340 -0.002 0.000 0.272 6 R C -0.749 175.474 176.300 -0.128 0.000 1.074 6 R CA 0.154 56.178 56.100 -0.126 0.000 1.105 6 R CB 0.194 30.423 30.300 -0.118 0.000 1.008 6 R HN 0.449 nan 8.270 nan 0.000 0.472 7 Y N 0.778 121.198 120.300 0.201 0.000 2.326 7 Y HA 0.194 4.743 4.550 -0.002 0.000 0.333 7 Y C 0.616 176.507 175.900 -0.015 0.000 1.240 7 Y CA 0.242 58.402 58.100 0.101 0.000 1.365 7 Y CB 0.810 39.262 38.460 -0.013 0.000 1.289 7 Y HN 0.399 nan 8.280 nan 0.000 0.548 8 E N 1.560 121.843 120.200 0.139 0.000 2.317 8 E HA 0.323 4.672 4.350 -0.002 0.000 0.270 8 E C -1.693 174.915 176.600 0.013 0.000 0.885 8 E CA -1.300 55.125 56.400 0.042 0.000 0.760 8 E CB 2.526 32.262 29.700 0.061 0.000 1.227 8 E HN 0.361 nan 8.360 nan 0.000 0.434 9 L N 4.546 125.717 121.223 -0.086 0.000 2.361 9 L HA 0.273 4.612 4.340 -0.002 0.000 0.278 9 L C -2.222 174.644 176.870 -0.008 0.000 1.113 9 L CA -1.134 53.607 54.840 -0.165 0.000 0.849 9 L CB 0.146 42.023 42.059 -0.305 0.000 1.155 9 L HN 0.339 nan 8.230 nan 0.000 0.452 10 P HA 0.360 nan 4.420 nan 0.000 0.277 10 P C -2.812 174.565 177.300 0.128 0.000 1.240 10 P CA -1.488 61.693 63.100 0.135 0.000 0.798 10 P CB 0.168 31.992 31.700 0.208 0.000 0.979 11 P HA 0.168 nan 4.420 nan 0.000 0.272 11 P C 0.023 177.113 177.300 -0.350 0.000 1.240 11 P CA -0.164 62.864 63.100 -0.121 0.000 0.791 11 P CB 0.750 32.373 31.700 -0.128 0.000 0.978 12 L N 2.340 123.137 121.223 -0.710 0.000 2.452 12 L HA 0.132 4.471 4.340 -0.002 0.000 0.267 12 L C -1.096 175.345 176.870 -0.716 0.000 1.188 12 L CA -1.539 52.753 54.840 -0.913 0.000 0.821 12 L CB -0.066 41.278 42.059 -1.193 0.000 1.102 12 L HN 0.289 nan 8.230 nan 0.000 0.470 13 P HA 0.021 nan 4.420 nan 0.000 0.249 13 P C -1.369 175.696 177.300 -0.392 0.000 1.241 13 P CA 0.672 63.468 63.100 -0.506 0.000 0.781 13 P CB -0.009 31.509 31.700 -0.304 0.000 1.088 14 Y N -4.273 115.924 120.300 -0.172 0.000 2.713 14 Y HA 0.375 4.924 4.550 -0.002 0.000 0.335 14 Y C -0.378 175.378 175.900 -0.240 0.000 1.222 14 Y CA -1.931 56.079 58.100 -0.151 0.000 1.061 14 Y CB -0.066 38.339 38.460 -0.092 0.000 1.314 14 Y HN -0.345 nan 8.280 nan 0.000 0.453 15 N N -0.094 118.635 118.700 0.049 0.000 2.399 15 N HA 0.063 4.802 4.740 -0.002 0.000 0.250 15 N C -0.141 175.374 175.510 0.008 0.000 1.272 15 N CA -0.436 52.562 53.050 -0.086 0.000 0.928 15 N CB 0.521 38.997 38.487 -0.020 0.000 1.158 15 N HN 0.618 nan 8.380 nan 0.000 0.463 16 Y N 0.487 120.827 120.300 0.068 0.000 2.333 16 Y HA -0.148 4.401 4.550 -0.002 0.000 0.290 16 Y C 1.987 177.948 175.900 0.102 0.000 1.144 16 Y CA 0.909 59.058 58.100 0.082 0.000 1.228 16 Y CB -0.351 38.143 38.460 0.056 0.000 0.985 16 Y HN 0.604 nan 8.280 nan 0.000 0.542 17 N N -0.161 118.665 118.700 0.210 0.000 2.280 17 N HA 0.113 4.851 4.740 -0.002 0.000 0.192 17 N C 1.290 176.853 175.510 0.088 0.000 1.109 17 N CA 0.728 53.863 53.050 0.141 0.000 0.855 17 N CB -0.425 38.127 38.487 0.108 0.000 0.974 17 N HN 0.157 nan 8.380 nan 0.000 0.482 18 A N 0.381 123.243 122.820 0.070 0.000 2.168 18 A HA 0.144 4.463 4.320 -0.002 0.000 0.215 18 A C 1.751 179.293 177.584 -0.070 0.000 1.152 18 A CA 0.464 52.498 52.037 -0.005 0.000 0.716 18 A CB -0.367 18.630 19.000 -0.006 0.000 0.794 18 A HN 0.331 nan 8.150 nan 0.000 0.465 19 L N -0.235 120.965 121.223 -0.038 0.000 2.700 19 L HA 0.169 4.508 4.340 -0.002 0.000 0.234 19 L C -0.001 176.949 176.870 0.133 0.000 1.156 19 L CA -0.278 54.568 54.840 0.010 0.000 0.946 19 L CB -0.091 41.967 42.059 -0.002 0.000 1.216 19 L HN 0.336 nan 8.230 nan 0.000 0.493 20 E N 2.123 122.372 120.200 0.082 0.000 2.398 20 E HA 0.035 4.384 4.350 -0.002 0.000 0.263 20 E C -1.381 175.186 176.600 -0.055 0.000 1.046 20 E CA -1.304 55.116 56.400 0.034 0.000 0.908 20 E CB 0.870 30.584 29.700 0.024 0.000 0.963 20 E HN 0.004 nan 8.360 nan 0.000 0.431 21 P HA -0.045 nan 4.420 nan 0.000 0.255 21 P C 0.323 177.516 177.300 -0.179 0.000 1.248 21 P CA 0.755 63.701 63.100 -0.257 0.000 0.807 21 P CB 0.158 31.648 31.700 -0.351 0.000 1.150 22 Y N 0.646 121.044 120.300 0.163 0.000 2.263 22 Y HA 0.086 4.635 4.550 -0.002 0.000 0.292 22 Y C 1.482 177.623 175.900 0.401 0.000 1.130 22 Y CA 0.555 58.816 58.100 0.268 0.000 1.179 22 Y CB -0.153 38.424 38.460 0.194 0.000 0.998 22 Y HN -0.169 nan 8.280 nan 0.000 0.532 23 I N 1.176 122.011 120.570 0.441 0.000 2.500 23 I HA 0.228 4.397 4.170 -0.002 0.000 0.286 23 I C -0.551 175.741 176.117 0.291 0.000 1.063 23 I CA -1.142 60.426 61.300 0.447 0.000 1.062 23 I CB 1.815 40.129 38.000 0.523 0.000 1.223 23 I HN -0.058 nan 8.210 nan 0.000 0.435 24 I N 1.660 122.369 120.570 0.231 0.000 2.779 24 I HA 0.200 4.368 4.170 -0.002 0.000 0.285 24 I C 1.269 177.493 176.117 0.177 0.000 1.134 24 I CA -0.126 61.265 61.300 0.152 0.000 1.398 24 I CB 0.839 38.892 38.000 0.089 0.000 1.404 24 I HN 0.808 nan 8.210 nan 0.000 0.587 25 E N 2.592 122.878 120.200 0.143 0.000 2.097 25 E HA -0.308 4.041 4.350 -0.002 0.000 0.196 25 E C 1.824 178.493 176.600 0.116 0.000 1.000 25 E CA 2.131 58.623 56.400 0.154 0.000 0.804 25 E CB 0.016 29.790 29.700 0.123 0.000 0.740 25 E HN 0.887 nan 8.360 nan 0.000 0.454 26 E N 0.163 120.414 120.200 0.086 0.000 2.077 26 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 26 E C 2.203 178.861 176.600 0.096 0.000 0.989 26 E CA 1.176 57.608 56.400 0.054 0.000 0.800 26 E CB -0.097 29.632 29.700 0.049 0.000 0.746 26 E HN 0.372 nan 8.360 nan 0.000 0.452 27 I N 0.563 121.232 120.570 0.166 0.000 2.179 27 I HA -0.313 3.856 4.170 -0.002 0.000 0.242 27 I C 2.512 178.843 176.117 0.356 0.000 1.088 27 I CA 0.857 62.307 61.300 0.251 0.000 1.357 27 I CB -0.234 37.937 38.000 0.284 0.000 1.051 27 I HN 0.260 nan 8.210 nan 0.000 0.409 28 M N 0.287 120.099 119.600 0.353 0.000 2.108 28 M HA -0.240 4.239 4.480 -0.002 0.000 0.261 28 M C 2.287 178.726 176.300 0.233 0.000 1.066 28 M CA 1.740 57.295 55.300 0.425 0.000 1.107 28 M CB -1.201 31.667 32.600 0.447 0.000 1.356 28 M HN 0.184 nan 8.290 nan 0.000 0.406 29 K N 0.516 120.838 120.400 -0.131 0.000 2.002 29 K HA -0.107 4.212 4.320 -0.002 0.000 0.209 29 K C 2.059 178.544 176.600 -0.193 0.000 1.048 29 K CA 1.137 57.038 56.287 -0.644 0.000 0.930 29 K CB -0.106 32.004 32.500 -0.651 0.000 0.714 29 K HN 0.228 nan 8.250 nan 0.000 0.438 30 L N -0.340 120.876 121.223 -0.013 0.000 2.046 30 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 30 L C 2.618 179.625 176.870 0.228 0.000 1.077 30 L CA 1.615 56.485 54.840 0.050 0.000 0.747 30 L CB -0.587 41.526 42.059 0.090 0.000 0.896 30 L HN 0.442 nan 8.230 nan 0.000 0.432 31 H N -1.457 117.804 119.070 0.317 0.000 2.353 31 H HA -0.228 4.327 4.556 -0.002 0.000 0.300 31 H C 2.423 178.083 175.328 0.553 0.000 1.090 31 H CA 1.737 58.100 56.048 0.526 0.000 1.327 31 H CB 0.227 30.427 29.762 0.731 0.000 1.383 31 H HN 0.375 nan 8.280 nan 0.000 0.508 32 H N 0.130 119.435 119.070 0.391 0.000 2.294 32 H HA -0.058 4.497 4.556 -0.002 0.000 0.306 32 H C 2.036 177.415 175.328 0.085 0.000 1.065 32 H CA 1.259 57.426 56.048 0.200 0.000 1.343 32 H CB 0.354 30.092 29.762 -0.040 0.000 1.396 32 H HN 0.489 nan 8.280 nan 0.000 0.506 33 Q N -0.192 119.562 119.800 -0.077 0.000 2.172 33 Q HA -0.067 4.272 4.340 -0.002 0.000 0.200 33 Q C 1.997 177.863 176.000 -0.222 0.000 0.964 33 Q CA 0.785 56.462 55.803 -0.209 0.000 0.855 33 Q CB 0.452 29.106 28.738 -0.140 0.000 0.918 33 Q HN 0.298 nan 8.270 nan 0.000 0.444 34 K N -0.572 119.692 120.400 -0.226 0.000 2.214 34 K HA 0.077 4.396 4.320 -0.002 0.000 0.210 34 K C 1.943 178.265 176.600 -0.462 0.000 1.036 34 K CA 0.774 56.841 56.287 -0.368 0.000 0.958 34 K CB -0.409 31.798 32.500 -0.489 0.000 0.973 34 K HN 0.232 nan 8.250 nan 0.000 0.466 35 H N 0.429 119.344 119.070 -0.260 0.000 2.268 35 H HA -0.062 4.493 4.556 -0.002 0.000 0.304 35 H C 2.244 177.145 175.328 -0.712 0.000 1.064 35 H CA 1.614 57.357 56.048 -0.509 0.000 1.316 35 H CB -0.540 28.898 29.762 -0.540 0.000 1.386 35 H HN 0.436 nan 8.280 nan 0.000 0.496 36 H N 0.671 119.570 119.070 -0.284 0.000 2.353 36 H HA -0.176 4.379 4.556 -0.002 0.000 0.298 36 H C 2.338 177.499 175.328 -0.278 0.000 1.103 36 H CA 1.174 57.056 56.048 -0.277 0.000 1.293 36 H CB 0.260 30.074 29.762 0.087 0.000 1.372 36 H HN 0.172 nan 8.280 nan 0.000 0.501 37 N N -0.266 118.287 118.700 -0.245 0.000 2.104 37 N HA -0.142 4.597 4.740 -0.002 0.000 0.190 37 N C 1.822 177.184 175.510 -0.246 0.000 1.024 37 N CA 2.083 54.960 53.050 -0.287 0.000 0.853 37 N CB -0.453 37.865 38.487 -0.282 0.000 1.008 37 N HN 0.254 nan 8.380 nan 0.000 0.424 38 T N -0.336 114.013 114.554 -0.342 0.000 2.699 38 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 38 T C 1.196 175.794 174.700 -0.169 0.000 1.036 38 T CA 1.522 63.445 62.100 -0.295 0.000 1.147 38 T CB -0.434 68.207 68.868 -0.378 0.000 0.862 38 T HN 0.316 nan 8.240 nan 0.000 0.446 39 Y N 0.777 121.068 120.300 -0.014 0.000 2.263 39 Y HA 0.016 4.565 4.550 -0.001 0.000 0.292 39 Y C 2.543 178.394 175.900 -0.082 0.000 1.130 39 Y CA -0.505 57.565 58.100 -0.049 0.000 1.179 39 Y CB -1.365 36.994 38.460 -0.169 0.000 0.998 39 Y HN 0.015 nan 8.280 nan 0.000 0.532 40 V N 0.734 120.642 119.914 -0.009 0.000 2.255 40 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 40 V C 2.233 178.326 176.094 -0.003 0.000 1.051 40 V CA 2.152 64.356 62.300 -0.160 0.000 1.018 40 V CB -0.611 31.052 31.823 -0.267 0.000 0.641 40 V HN 0.375 nan 8.190 nan 0.000 0.445 41 K N 0.162 120.562 120.400 0.000 0.000 2.097 41 K HA -0.095 4.223 4.320 -0.002 0.000 0.206 41 K C 2.251 178.917 176.600 0.109 0.000 1.049 41 K CA 1.413 57.731 56.287 0.051 0.000 0.933 41 K CB -0.622 31.884 32.500 0.011 0.000 0.717 41 K HN 0.569 nan 8.250 nan 0.000 0.442 42 G N 1.312 110.184 108.800 0.120 0.000 2.408 42 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.217 42 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.217 42 G C 1.636 176.651 174.900 0.191 0.000 1.150 42 G CA 0.889 46.093 45.100 0.172 0.000 0.776 42 G HN 0.339 nan 8.290 nan 0.000 0.542 43 A N 1.391 124.313 122.820 0.170 0.000 1.873 43 A HA -0.072 4.247 4.320 -0.002 0.000 0.215 43 A C 2.294 180.107 177.584 0.381 0.000 1.186 43 A CA 1.808 53.979 52.037 0.223 0.000 0.616 43 A CB -0.449 18.563 19.000 0.021 0.000 0.823 43 A HN 0.326 nan 8.150 nan 0.000 0.442 44 N N 0.638 119.567 118.700 0.381 0.000 2.120 44 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 44 N C 1.874 177.536 175.510 0.253 0.000 1.024 44 N CA 1.622 54.910 53.050 0.397 0.000 0.852 44 N CB -0.626 38.096 38.487 0.393 0.000 1.003 44 N HN 0.473 nan 8.380 nan 0.000 0.424 45 A N 0.918 123.860 122.820 0.202 0.000 1.902 45 A HA 0.018 4.336 4.320 -0.002 0.000 0.217 45 A C 2.364 180.016 177.584 0.114 0.000 1.181 45 A CA 1.960 54.088 52.037 0.151 0.000 0.623 45 A CB -0.794 18.283 19.000 0.130 0.000 0.818 45 A HN 0.326 nan 8.150 nan 0.000 0.443 46 A N -0.330 122.574 122.820 0.139 0.000 1.898 46 A HA 0.015 4.334 4.320 -0.002 0.000 0.216 46 A C 2.138 179.717 177.584 -0.009 0.000 1.181 46 A CA 1.386 53.495 52.037 0.119 0.000 0.620 46 A CB -0.558 18.590 19.000 0.246 0.000 0.819 46 A HN 0.466 nan 8.150 nan 0.000 0.442 47 L N -0.845 120.296 121.223 -0.137 0.000 2.141 47 L HA -0.176 4.162 4.340 -0.002 0.000 0.209 47 L C 2.588 179.168 176.870 -0.483 0.000 1.094 47 L CA 1.640 56.142 54.840 -0.564 0.000 0.763 47 L CB -0.464 40.829 42.059 -1.277 0.000 0.908 47 L HN 0.584 nan 8.230 nan 0.000 0.437 48 E N 0.716 120.810 120.200 -0.176 0.000 2.110 48 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 48 E C 2.093 178.739 176.600 0.077 0.000 0.988 48 E CA 1.222 57.702 56.400 0.132 0.000 0.804 48 E CB 0.188 30.018 29.700 0.217 0.000 0.745 48 E HN 0.409 nan 8.360 nan 0.000 0.458 49 K N 0.099 120.522 120.400 0.038 0.000 2.097 49 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 49 K C 2.171 178.800 176.600 0.049 0.000 1.050 49 K CA 1.168 57.483 56.287 0.048 0.000 0.938 49 K CB -0.057 32.466 32.500 0.038 0.000 0.718 49 K HN 0.191 nan 8.250 nan 0.000 0.442 50 I N 1.265 121.831 120.570 -0.007 0.000 2.226 50 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 50 I C 2.633 178.792 176.117 0.068 0.000 1.100 50 I CA 1.333 62.634 61.300 0.003 0.000 1.374 50 I CB -0.213 37.725 38.000 -0.104 0.000 1.057 50 I HN 0.279 nan 8.210 nan 0.000 0.413 51 E N 1.506 121.734 120.200 0.046 0.000 2.038 51 E HA -0.270 4.079 4.350 -0.002 0.000 0.195 51 E C 2.159 178.812 176.600 0.088 0.000 1.000 51 E CA 1.497 57.954 56.400 0.094 0.000 0.803 51 E CB 0.071 29.880 29.700 0.182 0.000 0.750 51 E HN 0.385 nan 8.360 nan 0.000 0.448 52 K N -0.742 119.715 120.400 0.096 0.000 2.097 52 K HA -0.205 4.114 4.320 -0.002 0.000 0.206 52 K C 2.229 178.875 176.600 0.076 0.000 1.049 52 K CA 1.472 57.806 56.287 0.078 0.000 0.933 52 K CB -0.326 32.222 32.500 0.080 0.000 0.717 52 K HN 0.283 nan 8.250 nan 0.000 0.442 53 H N 1.164 120.242 119.070 0.014 0.000 2.293 53 H HA -0.063 4.491 4.556 -0.002 0.000 0.300 53 H C 1.766 177.098 175.328 0.005 0.000 1.082 53 H CA 1.642 57.695 56.048 0.007 0.000 1.308 53 H CB -0.220 29.541 29.762 -0.001 0.000 1.375 53 H HN 0.027 nan 8.280 nan 0.000 0.495 54 L N -0.015 121.157 121.223 -0.086 0.000 2.191 54 L HA -0.119 4.219 4.340 -0.002 0.000 0.212 54 L C 2.062 178.867 176.870 -0.110 0.000 1.103 54 L CA 1.408 56.169 54.840 -0.132 0.000 0.769 54 L CB -0.207 41.850 42.059 -0.003 0.000 0.908 54 L HN 0.252 nan 8.230 nan 0.000 0.438 55 K N -0.110 120.254 120.400 -0.060 0.000 2.444 55 K HA 0.140 4.459 4.320 -0.002 0.000 0.193 55 K C 1.145 177.714 176.600 -0.052 0.000 1.024 55 K CA 0.534 56.799 56.287 -0.037 0.000 1.077 55 K CB 0.220 32.720 32.500 -0.001 0.000 0.833 55 K HN 0.323 nan 8.250 nan 0.000 0.517 56 G N 1.735 110.478 108.800 -0.095 0.000 2.176 56 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.252 56 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.252 56 G C 0.381 175.262 174.900 -0.032 0.000 1.024 56 G CA 0.558 45.610 45.100 -0.080 0.000 0.755 56 G HN 0.476 nan 8.290 nan 0.000 0.507 57 E N -0.865 119.328 120.200 -0.012 0.000 2.307 57 E HA 0.325 4.674 4.350 -0.002 0.000 0.195 57 E C 1.458 178.074 176.600 0.028 0.000 0.975 57 E CA 0.932 57.339 56.400 0.011 0.000 0.878 57 E CB 0.456 30.168 29.700 0.020 0.000 0.845 57 E HN 0.882 nan 8.360 nan 0.000 0.488 58 I N -2.428 118.169 120.570 0.045 0.000 3.191 58 I HA 0.376 4.545 4.170 -0.002 0.000 0.313 58 I C -1.187 174.990 176.117 0.101 0.000 1.193 58 I CA -1.299 60.040 61.300 0.064 0.000 0.968 58 I CB 1.958 39.999 38.000 0.068 0.000 1.262 58 I HN -0.329 nan 8.210 nan 0.000 0.456 59 Q N 3.666 123.519 119.800 0.087 0.000 2.241 59 Q HA 0.656 4.995 4.340 -0.002 0.000 0.254 59 Q C -0.667 175.377 176.000 0.074 0.000 0.917 59 Q CA -0.448 55.416 55.803 0.102 0.000 0.919 59 Q CB 2.543 31.319 28.738 0.063 0.000 1.237 59 Q HN 0.752 nan 8.270 nan 0.000 0.434 60 I N -2.090 118.508 120.570 0.046 0.000 2.828 60 I HA 0.495 4.664 4.170 -0.002 0.000 0.302 60 I C -0.632 175.446 176.117 -0.066 0.000 1.101 60 I CA -1.126 60.155 61.300 -0.032 0.000 1.031 60 I CB 2.463 40.406 38.000 -0.096 0.000 1.231 60 I HN 0.206 nan 8.210 nan 0.000 0.427 61 D N 3.992 124.364 120.400 -0.047 0.000 2.380 61 D HA 0.243 4.882 4.640 -0.002 0.000 0.230 61 D C 0.829 177.089 176.300 -0.066 0.000 1.154 61 D CA -0.262 53.712 54.000 -0.044 0.000 0.859 61 D CB 1.842 42.633 40.800 -0.016 0.000 1.045 61 D HN 0.471 nan 8.370 nan 0.000 0.495 62 V N 5.356 125.211 119.914 -0.097 0.000 2.287 62 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 62 V C 2.632 178.697 176.094 -0.049 0.000 1.053 62 V CA 2.070 64.304 62.300 -0.111 0.000 1.027 62 V CB -0.537 31.212 31.823 -0.124 0.000 0.646 62 V HN 0.617 nan 8.190 nan 0.000 0.447 63 R N 0.248 120.732 120.500 -0.026 0.000 2.083 63 R HA -0.202 4.137 4.340 -0.002 0.000 0.237 63 R C 2.249 178.559 176.300 0.017 0.000 1.137 63 R CA 1.935 58.036 56.100 0.001 0.000 0.951 63 R CB -0.493 29.809 30.300 0.003 0.000 0.851 63 R HN 0.481 nan 8.270 nan 0.000 0.434 64 A N 0.185 123.010 122.820 0.010 0.000 1.873 64 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 64 A C 2.289 179.899 177.584 0.043 0.000 1.186 64 A CA 1.602 53.653 52.037 0.023 0.000 0.616 64 A CB -0.572 18.436 19.000 0.014 0.000 0.823 64 A HN 0.235 nan 8.150 nan 0.000 0.442 65 V N -0.094 119.836 119.914 0.028 0.000 2.407 65 V HA -0.296 3.822 4.120 -0.002 0.000 0.248 65 V C 2.604 178.757 176.094 0.099 0.000 1.055 65 V CA 2.196 64.526 62.300 0.050 0.000 1.049 65 V CB -0.734 31.091 31.823 0.003 0.000 0.662 65 V HN 0.557 nan 8.190 nan 0.000 0.455 66 M N -0.973 118.672 119.600 0.075 0.000 2.254 66 M HA -0.110 4.368 4.480 -0.002 0.000 0.265 66 M C 2.423 178.835 176.300 0.187 0.000 1.066 66 M CA 1.561 56.939 55.300 0.130 0.000 1.123 66 M CB -0.368 32.270 32.600 0.062 0.000 1.388 66 M HN 0.172 nan 8.290 nan 0.000 0.425 67 R N 0.407 120.986 120.500 0.132 0.000 2.081 67 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 67 R C 1.656 178.066 176.300 0.184 0.000 1.131 67 R CA 1.431 57.613 56.100 0.138 0.000 0.960 67 R CB -0.319 30.033 30.300 0.086 0.000 0.856 67 R HN 0.339 nan 8.270 nan 0.000 0.436 68 D N 0.017 120.524 120.400 0.178 0.000 2.097 68 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 68 D C 1.532 177.991 176.300 0.265 0.000 0.984 68 D CA 1.006 55.133 54.000 0.212 0.000 0.826 68 D CB -0.321 40.581 40.800 0.170 0.000 0.973 68 D HN 0.105 nan 8.370 nan 0.000 0.460 69 F N 1.360 121.389 119.950 0.131 0.000 2.095 69 F HA -0.256 4.269 4.527 -0.002 0.000 0.298 69 F C 2.563 178.462 175.800 0.165 0.000 1.104 69 F CA 1.852 59.928 58.000 0.126 0.000 1.232 69 F CB -0.341 38.693 39.000 0.056 0.000 0.987 69 F HN -0.114 nan 8.300 nan 0.000 0.475 70 S N 0.048 115.823 115.700 0.126 0.000 2.359 70 S HA -0.321 4.147 4.470 -0.002 0.000 0.223 70 S C 2.090 176.722 174.600 0.053 0.000 1.039 70 S CA 1.811 60.047 58.200 0.061 0.000 1.042 70 S CB -1.118 62.184 63.200 0.170 0.000 0.915 70 S HN 0.525 nan 8.310 nan 0.000 0.439 71 F N 2.808 122.776 119.950 0.031 0.000 2.102 71 F HA -0.054 4.471 4.527 -0.003 0.000 0.298 71 F C 2.247 178.066 175.800 0.033 0.000 1.105 71 F CA 2.061 60.112 58.000 0.084 0.000 1.239 71 F CB -0.587 38.493 39.000 0.134 0.000 0.991 71 F HN 0.280 nan 8.300 nan 0.000 0.474 72 N N -0.758 117.962 118.700 0.034 0.000 2.171 72 N HA -0.212 4.527 4.740 -0.002 0.000 0.184 72 N C 1.877 177.219 175.510 -0.280 0.000 1.021 72 N CA 1.403 54.401 53.050 -0.086 0.000 0.854 72 N CB -0.869 37.716 38.487 0.164 0.000 0.994 72 N HN 0.444 nan 8.380 nan 0.000 0.426 73 Y N 2.077 122.047 120.300 -0.549 0.000 2.165 73 Y HA -0.174 4.375 4.550 -0.002 0.000 0.286 73 Y C 2.399 178.010 175.900 -0.483 0.000 1.155 73 Y CA 1.777 59.467 58.100 -0.682 0.000 1.164 73 Y CB -0.340 37.400 38.460 -1.200 0.000 0.978 73 Y HN 0.052 nan 8.280 nan 0.000 0.513 74 A N 0.167 122.785 122.820 -0.337 0.000 1.902 74 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 74 A C 2.482 179.673 177.584 -0.655 0.000 1.181 74 A CA 1.658 53.472 52.037 -0.370 0.000 0.623 74 A CB -1.738 17.160 19.000 -0.169 0.000 0.818 74 A HN 0.605 nan 8.150 nan 0.000 0.443 75 G N -1.088 107.148 108.800 -0.940 0.000 2.440 75 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.218 75 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.218 75 G C 1.547 176.053 174.900 -0.656 0.000 1.154 75 G CA 1.597 45.757 45.100 -1.566 0.000 0.767 75 G HN 0.723 nan 8.290 nan 0.000 0.552 76 H N 0.471 119.211 119.070 -0.549 0.000 2.299 76 H HA 0.078 4.633 4.556 -0.002 0.000 0.302 76 H C 2.358 177.450 175.328 -0.393 0.000 1.078 76 H CA 1.535 57.393 56.048 -0.316 0.000 1.323 76 H CB -0.434 29.120 29.762 -0.346 0.000 1.381 76 H HN 0.278 nan 8.280 nan 0.000 0.498 77 I N -0.527 119.567 120.570 -0.793 0.000 2.315 77 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 77 I C 1.647 177.426 176.117 -0.563 0.000 1.117 77 I CA 1.058 61.930 61.300 -0.714 0.000 1.404 77 I CB -0.043 37.550 38.000 -0.679 0.000 1.071 77 I HN 0.270 nan 8.210 nan 0.000 0.419 78 M N -0.362 118.825 119.600 -0.688 0.000 2.117 78 M HA -0.222 4.257 4.480 -0.002 0.000 0.262 78 M C 2.244 178.063 176.300 -0.802 0.000 1.065 78 M CA 1.854 56.583 55.300 -0.952 0.000 1.114 78 M CB -1.748 29.841 32.600 -1.686 0.000 1.361 78 M HN 0.335 nan 8.290 nan 0.000 0.408 79 H N 0.038 118.714 119.070 -0.657 0.000 2.389 79 H HA -0.073 4.482 4.556 -0.002 0.000 0.299 79 H C 2.200 177.260 175.328 -0.447 0.000 1.081 79 H CA 2.322 57.991 56.048 -0.632 0.000 1.345 79 H CB -0.369 28.779 29.762 -1.024 0.000 1.393 79 H HN 0.510 nan 8.280 nan 0.000 0.520 80 T N -1.259 113.198 114.554 -0.162 0.000 2.881 80 T HA -0.132 4.217 4.350 -0.002 0.000 0.270 80 T C 1.983 176.680 174.700 -0.006 0.000 1.068 80 T CA 1.394 63.511 62.100 0.028 0.000 1.131 80 T CB -0.375 68.427 68.868 -0.110 0.000 0.871 80 T HN 0.302 nan 8.240 nan 0.000 0.479 81 I N -0.529 119.973 120.570 -0.114 0.000 2.400 81 I HA 0.102 4.270 4.170 -0.002 0.000 0.248 81 I C 2.237 178.363 176.117 0.015 0.000 1.109 81 I CA 0.754 62.020 61.300 -0.056 0.000 1.425 81 I CB -0.482 37.455 38.000 -0.106 0.000 1.094 81 I HN 0.108 nan 8.210 nan 0.000 0.425 82 F N 1.475 121.286 119.950 -0.232 0.000 2.091 82 F HA -0.251 4.275 4.527 -0.002 0.000 0.299 82 F C 2.085 177.878 175.800 -0.011 0.000 1.103 82 F CA 1.521 59.414 58.000 -0.179 0.000 1.228 82 F CB -0.667 38.086 39.000 -0.413 0.000 0.984 82 F HN 0.027 nan 8.300 nan 0.000 0.477 83 W N 1.303 122.623 121.300 0.033 0.000 2.353 83 W HA -0.123 4.536 4.660 -0.001 0.000 0.319 83 W C -0.257 176.252 176.519 -0.018 0.000 1.207 83 W CA 0.874 58.187 57.345 -0.052 0.000 1.291 83 W CB -2.226 27.224 29.460 -0.017 0.000 1.159 83 W HN 0.020 nan 8.180 nan 0.000 0.478 84 P HA -0.099 nan 4.420 nan 0.000 0.237 84 P C 0.301 177.635 177.300 0.057 0.000 1.178 84 P CA 1.332 64.505 63.100 0.121 0.000 0.766 84 P CB -0.300 31.446 31.700 0.077 0.000 0.876 85 N N -0.969 117.740 118.700 0.016 0.000 2.520 85 N HA 0.027 4.766 4.740 -0.002 0.000 0.185 85 N C 0.826 176.238 175.510 -0.164 0.000 1.068 85 N CA 0.356 53.369 53.050 -0.063 0.000 0.911 85 N CB -0.130 38.366 38.487 0.015 0.000 0.961 85 N HN 0.231 nan 8.380 nan 0.000 0.446 86 M N -0.171 119.378 119.600 -0.086 0.000 2.724 86 M HA 0.631 5.110 4.480 -0.002 0.000 0.310 86 M C -0.969 175.293 176.300 -0.064 0.000 1.217 86 M CA -0.707 54.494 55.300 -0.165 0.000 0.894 86 M CB 2.466 34.964 32.600 -0.170 0.000 1.719 86 M HN -0.188 nan 8.290 nan 0.000 0.479 87 A N 1.076 123.765 122.820 -0.219 0.000 2.605 87 A HA 0.794 5.113 4.320 -0.002 0.000 0.294 87 A C -2.996 174.441 177.584 -0.244 0.000 1.062 87 A CA -1.399 50.529 52.037 -0.183 0.000 0.682 87 A CB 1.081 20.041 19.000 -0.066 0.000 1.278 87 A HN 0.429 nan 8.150 nan 0.000 0.410 88 P HA 0.247 nan 4.420 nan 0.000 0.265 88 P C -2.496 174.773 177.300 -0.051 0.000 1.187 88 P CA -0.294 62.732 63.100 -0.124 0.000 0.766 88 P CB -0.308 31.352 31.700 -0.067 0.000 0.820 89 P HA 0.009 nan 4.420 nan 0.000 0.264 89 P C 1.063 178.384 177.300 0.034 0.000 1.183 89 P CA 1.521 64.650 63.100 0.049 0.000 0.763 89 P CB 0.102 31.922 31.700 0.199 0.000 0.807 90 G N 2.935 111.748 108.800 0.022 0.000 3.597 90 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.202 90 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.202 90 G C 1.290 176.196 174.900 0.009 0.000 1.702 90 G CA 0.344 45.455 45.100 0.019 0.000 1.354 90 G HN 0.573 nan 8.290 nan 0.000 0.609 91 K N 1.716 122.116 120.400 0.001 0.000 2.057 91 K HA 0.187 4.506 4.320 -0.002 0.000 0.206 91 K C 1.541 178.131 176.600 -0.016 0.000 1.050 91 K CA 1.397 57.683 56.287 -0.002 0.000 0.935 91 K CB -0.579 31.920 32.500 -0.002 0.000 0.715 91 K HN 0.661 nan 8.250 nan 0.000 0.439 92 G N -0.206 108.563 108.800 -0.051 0.000 2.476 92 G HA2 0.474 4.433 3.960 -0.002 0.000 0.286 92 G HA3 0.474 4.433 3.960 -0.002 0.000 0.286 92 G C -0.119 174.740 174.900 -0.069 0.000 1.177 92 G CA -0.061 44.974 45.100 -0.108 0.000 0.870 92 G HN 0.585 nan 8.290 nan 0.000 0.528 93 G N -0.788 107.970 108.800 -0.071 0.000 2.627 93 G HA2 0.507 4.466 3.960 -0.002 0.000 0.214 93 G HA3 0.507 4.466 3.960 -0.002 0.000 0.214 93 G C 0.811 175.819 174.900 0.180 0.000 1.331 93 G CA 0.477 45.595 45.100 0.030 0.000 0.891 93 G HN 2.868 nan 8.290 nan 0.000 0.539 94 G N -2.399 106.483 108.800 0.135 0.000 2.553 94 G HA2 0.351 4.310 3.960 -0.002 0.000 0.242 94 G HA3 0.351 4.310 3.960 -0.002 0.000 0.242 94 G C 0.048 174.900 174.900 -0.080 0.000 1.277 94 G CA 0.752 45.880 45.100 0.047 0.000 0.910 94 G HN 2.238 nan 8.290 nan 0.000 0.576 95 T N 3.542 117.876 114.554 -0.367 0.000 2.824 95 T HA 0.682 5.031 4.350 -0.002 0.000 0.282 95 T C -2.079 172.053 174.700 -0.945 0.000 0.993 95 T CA -0.259 61.292 62.100 -0.915 0.000 0.967 95 T CB 2.152 70.638 68.868 -0.636 0.000 0.960 95 T HN 0.713 nan 8.240 nan 0.000 0.441 96 P HA 0.464 nan 4.420 nan 0.000 0.274 96 P C 0.061 177.023 177.300 -0.563 0.000 1.237 96 P CA -0.217 62.282 63.100 -1.002 0.000 0.793 96 P CB 0.925 31.813 31.700 -1.352 0.000 0.977 97 G N -1.088 107.521 108.800 -0.319 0.000 3.212 97 G HA2 0.614 4.573 3.960 -0.002 0.000 0.188 97 G HA3 0.614 4.573 3.960 -0.002 0.000 0.188 97 G C 0.175 174.989 174.900 -0.143 0.000 1.254 97 G CA -0.213 44.762 45.100 -0.207 0.000 0.957 97 G HN 0.787 nan 8.290 nan 0.000 0.596 98 G N -0.381 108.364 108.800 -0.092 0.000 2.574 98 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.282 98 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.282 98 G C 1.179 176.049 174.900 -0.050 0.000 1.257 98 G CA 0.679 45.745 45.100 -0.056 0.000 0.956 98 G HN 0.677 nan 8.290 nan 0.000 0.560 99 R N -0.403 120.081 120.500 -0.026 0.000 2.115 99 R HA 0.040 4.379 4.340 -0.002 0.000 0.230 99 R C 2.820 179.117 176.300 -0.004 0.000 1.111 99 R CA 1.442 57.537 56.100 -0.009 0.000 0.976 99 R CB -1.112 29.191 30.300 0.005 0.000 0.870 99 R HN 0.406 nan 8.270 nan 0.000 0.445 100 V N 1.357 121.263 119.914 -0.013 0.000 2.343 100 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 100 V C 2.560 178.593 176.094 -0.100 0.000 1.051 100 V CA 1.901 64.190 62.300 -0.019 0.000 1.036 100 V CB -0.852 30.980 31.823 0.016 0.000 0.654 100 V HN 0.293 nan 8.190 nan 0.000 0.451 101 A N 0.012 122.738 122.820 -0.157 0.000 1.933 101 A HA -0.293 4.026 4.320 -0.002 0.000 0.218 101 A C 2.028 179.559 177.584 -0.088 0.000 1.175 101 A CA 2.176 54.105 52.037 -0.181 0.000 0.628 101 A CB -0.678 18.191 19.000 -0.218 0.000 0.814 101 A HN 0.606 nan 8.150 nan 0.000 0.444 102 D N -0.203 120.162 120.400 -0.058 0.000 2.084 102 D HA -0.123 4.516 4.640 -0.002 0.000 0.194 102 D C 1.854 178.146 176.300 -0.013 0.000 0.990 102 D CA 1.321 55.303 54.000 -0.030 0.000 0.826 102 D CB -0.189 40.599 40.800 -0.020 0.000 0.971 102 D HN 0.393 nan 8.370 nan 0.000 0.453 103 L N 0.085 121.310 121.223 0.003 0.000 2.093 103 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 103 L C 2.568 179.450 176.870 0.020 0.000 1.085 103 L CA 0.606 55.455 54.840 0.015 0.000 0.755 103 L CB -0.340 41.759 42.059 0.066 0.000 0.904 103 L HN 0.197 nan 8.230 nan 0.000 0.435 104 I N -0.588 120.016 120.570 0.057 0.000 2.226 104 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 104 I C 2.684 178.897 176.117 0.161 0.000 1.100 104 I CA 1.143 62.551 61.300 0.181 0.000 1.374 104 I CB -0.247 37.744 38.000 -0.015 0.000 1.057 104 I HN 0.290 nan 8.210 nan 0.000 0.413 105 E N 1.065 121.300 120.200 0.059 0.000 2.051 105 E HA -0.240 4.109 4.350 -0.002 0.000 0.192 105 E C 2.177 178.787 176.600 0.016 0.000 0.991 105 E CA 1.422 57.847 56.400 0.042 0.000 0.799 105 E CB -0.066 29.637 29.700 0.007 0.000 0.748 105 E HN 0.461 nan 8.360 nan 0.000 0.449 106 K N 0.038 120.426 120.400 -0.020 0.000 2.217 106 K HA -0.098 4.221 4.320 -0.002 0.000 0.202 106 K C 2.218 178.753 176.600 -0.107 0.000 1.051 106 K CA 0.961 57.218 56.287 -0.050 0.000 0.952 106 K CB 0.108 32.578 32.500 -0.049 0.000 0.736 106 K HN 0.135 nan 8.250 nan 0.000 0.453 107 Q N -1.335 118.344 119.800 -0.202 0.000 2.462 107 Q HA 0.093 4.432 4.340 -0.002 0.000 0.224 107 Q C 1.064 176.780 176.000 -0.473 0.000 0.911 107 Q CA 0.572 56.107 55.803 -0.446 0.000 0.925 107 Q CB 0.426 28.683 28.738 -0.802 0.000 1.063 107 Q HN 0.215 nan 8.270 nan 0.000 0.572 108 F N -0.564 119.437 119.950 0.085 0.000 2.704 108 F HA 0.351 4.877 4.527 -0.003 0.000 0.304 108 F C 1.174 177.022 175.800 0.080 0.000 1.094 108 F CA 0.460 58.529 58.000 0.114 0.000 1.275 108 F CB 0.858 39.988 39.000 0.218 0.000 1.073 108 F HN 0.111 nan 8.300 nan 0.000 0.586 109 G N 0.448 109.349 108.800 0.168 0.000 2.182 109 G HA2 0.205 4.164 3.960 -0.002 0.000 0.248 109 G HA3 0.205 4.164 3.960 -0.002 0.000 0.248 109 G C 0.536 175.509 174.900 0.122 0.000 1.042 109 G CA 0.146 45.312 45.100 0.110 0.000 0.775 109 G HN 1.161 nan 8.290 nan 0.000 0.501 110 G N -2.430 106.466 108.800 0.161 0.000 2.541 110 G HA2 0.250 4.208 3.960 -0.002 0.000 0.686 110 G HA3 0.250 4.208 3.960 -0.002 0.000 0.686 110 G C 0.252 175.278 174.900 0.210 0.000 1.286 110 G CA 0.048 45.236 45.100 0.146 0.000 0.894 110 G HN 1.396 nan 8.290 nan 0.000 0.575 111 F N 0.777 120.730 119.950 0.005 0.000 2.186 111 F HA 0.061 4.587 4.527 -0.002 0.000 0.299 111 F C 2.520 178.329 175.800 0.015 0.000 1.090 111 F CA 2.492 60.490 58.000 -0.004 0.000 1.307 111 F CB 0.100 39.018 39.000 -0.137 0.000 1.019 111 F HN 0.490 nan 8.300 nan 0.000 0.489 112 E N 0.626 120.761 120.200 -0.108 0.000 2.072 112 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 112 E C 2.204 178.677 176.600 -0.212 0.000 0.985 112 E CA 1.142 57.397 56.400 -0.242 0.000 0.801 112 E CB -0.366 29.271 29.700 -0.105 0.000 0.750 112 E HN 0.475 nan 8.360 nan 0.000 0.452 113 K N 0.054 120.415 120.400 -0.065 0.000 2.025 113 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 113 K C 2.146 178.722 176.600 -0.040 0.000 1.049 113 K CA 0.982 57.259 56.287 -0.016 0.000 0.933 113 K CB -0.361 32.189 32.500 0.083 0.000 0.714 113 K HN 0.065 nan 8.250 nan 0.000 0.438 114 F N 2.747 122.612 119.950 -0.141 0.000 2.091 114 F HA -0.266 4.259 4.527 -0.002 0.000 0.299 114 F C 2.263 177.889 175.800 -0.289 0.000 1.103 114 F CA 1.731 59.557 58.000 -0.290 0.000 1.228 114 F CB -0.199 38.655 39.000 -0.243 0.000 0.984 114 F HN -0.154 nan 8.300 nan 0.000 0.477 115 K N 0.383 120.314 120.400 -0.782 0.000 2.032 115 K HA -0.192 4.126 4.320 -0.002 0.000 0.209 115 K C 2.276 178.560 176.600 -0.527 0.000 1.048 115 K CA 1.406 57.066 56.287 -1.045 0.000 0.927 115 K CB -0.577 31.099 32.500 -1.373 0.000 0.712 115 K HN 0.385 nan 8.250 nan 0.000 0.441 116 A N 1.128 123.725 122.820 -0.372 0.000 1.883 116 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 116 A C 2.051 179.550 177.584 -0.142 0.000 1.186 116 A CA 1.483 53.401 52.037 -0.198 0.000 0.624 116 A CB -0.637 18.275 19.000 -0.146 0.000 0.822 116 A HN 0.390 nan 8.150 nan 0.000 0.444 117 L N -1.822 119.297 121.223 -0.173 0.000 2.027 117 L HA -0.011 4.328 4.340 -0.002 0.000 0.206 117 L C 2.202 178.990 176.870 -0.136 0.000 1.074 117 L CA 2.058 56.820 54.840 -0.130 0.000 0.745 117 L CB -0.838 41.160 42.059 -0.101 0.000 0.898 117 L HN 0.410 nan 8.230 nan 0.000 0.433 118 F N -0.186 119.535 119.950 -0.382 0.000 2.095 118 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 118 F C 2.545 178.294 175.800 -0.086 0.000 1.104 118 F CA 2.005 59.848 58.000 -0.263 0.000 1.232 118 F CB -0.403 38.353 39.000 -0.406 0.000 0.987 118 F HN 0.100 nan 8.300 nan 0.000 0.475 119 S N 0.165 115.978 115.700 0.190 0.000 2.368 119 S HA -0.201 4.268 4.470 -0.002 0.000 0.225 119 S C 2.279 176.839 174.600 -0.066 0.000 1.030 119 S CA 1.029 59.312 58.200 0.137 0.000 0.999 119 S CB -0.834 62.498 63.200 0.220 0.000 0.844 119 S HN 0.534 nan 8.310 nan 0.000 0.459 120 A N 1.639 124.407 122.820 -0.085 0.000 1.877 120 A HA 0.071 4.390 4.320 -0.002 0.000 0.216 120 A C 2.381 179.875 177.584 -0.150 0.000 1.186 120 A CA 1.787 53.762 52.037 -0.103 0.000 0.620 120 A CB -1.192 17.760 19.000 -0.081 0.000 0.822 120 A HN 0.521 nan 8.150 nan 0.000 0.443 121 A N -0.149 122.550 122.820 -0.203 0.000 1.883 121 A HA 0.114 4.433 4.320 -0.002 0.000 0.217 121 A C 2.528 179.933 177.584 -0.298 0.000 1.186 121 A CA 2.339 54.229 52.037 -0.245 0.000 0.624 121 A CB -1.084 17.737 19.000 -0.300 0.000 0.822 121 A HN 1.083 nan 8.150 nan 0.000 0.444 122 A N -0.195 122.382 122.820 -0.406 0.000 1.877 122 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 122 A C 2.110 179.534 177.584 -0.267 0.000 1.186 122 A CA 1.829 53.628 52.037 -0.397 0.000 0.620 122 A CB -0.469 18.231 19.000 -0.499 0.000 0.822 122 A HN 0.541 nan 8.150 nan 0.000 0.443 123 K N -0.527 119.744 120.400 -0.215 0.000 2.147 123 K HA -0.089 4.229 4.320 -0.002 0.000 0.205 123 K C 1.577 178.091 176.600 -0.143 0.000 1.049 123 K CA 1.627 57.812 56.287 -0.170 0.000 0.936 123 K CB -0.256 32.166 32.500 -0.130 0.000 0.722 123 K HN 0.701 nan 8.250 nan 0.000 0.446 124 T N -1.672 112.799 114.554 -0.139 0.000 3.163 124 T HA 0.165 4.514 4.350 -0.002 0.000 0.252 124 T C 0.477 175.106 174.700 -0.119 0.000 1.056 124 T CA -0.512 61.520 62.100 -0.113 0.000 0.947 124 T CB -0.097 68.714 68.868 -0.095 0.000 1.016 124 T HN -0.240 nan 8.240 nan 0.000 0.554 125 V N 2.517 122.344 119.914 -0.144 0.000 2.557 125 V HA 0.074 4.193 4.120 -0.002 0.000 0.301 125 V C 0.684 176.693 176.094 -0.141 0.000 1.026 125 V CA -0.093 62.119 62.300 -0.146 0.000 1.137 125 V CB 0.310 32.028 31.823 -0.176 0.000 0.917 125 V HN 0.590 nan 8.190 nan 0.000 0.484 126 E N 4.553 124.676 120.200 -0.129 0.000 2.152 126 E HA 0.483 4.832 4.350 -0.002 0.000 0.285 126 E C 0.748 177.249 176.600 -0.165 0.000 1.043 126 E CA 0.648 56.973 56.400 -0.124 0.000 0.839 126 E CB 0.438 30.079 29.700 -0.098 0.000 1.069 126 E HN 0.972 nan 8.360 nan 0.000 0.399 127 G N 2.339 111.033 108.800 -0.177 0.000 2.525 127 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.248 127 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.248 127 G C -0.100 174.588 174.900 -0.354 0.000 1.238 127 G CA -0.283 44.667 45.100 -0.250 0.000 0.926 127 G HN 1.090 nan 8.290 nan 0.000 0.574 128 V N -0.980 118.587 119.914 -0.578 0.000 2.743 128 V HA 0.977 5.096 4.120 -0.002 0.000 0.301 128 V C 1.034 176.607 176.094 -0.869 0.000 1.057 128 V CA 0.959 62.697 62.300 -0.936 0.000 1.006 128 V CB 0.823 31.585 31.823 -1.767 0.000 1.024 128 V HN 2.847 nan 8.190 nan 0.000 0.473 129 G N 1.852 110.183 108.800 -0.782 0.000 2.452 129 G HA2 0.374 4.333 3.960 -0.002 0.000 0.224 129 G HA3 0.374 4.333 3.960 -0.002 0.000 0.224 129 G C -2.309 172.386 174.900 -0.343 0.000 1.208 129 G CA -0.490 44.426 45.100 -0.307 0.000 0.946 129 G HN 0.905 nan 8.290 nan 0.000 0.481 130 W N -0.220 121.014 121.300 -0.112 0.000 3.138 130 W HA 0.640 5.299 4.660 -0.003 0.000 0.331 130 W C 0.254 176.632 176.519 -0.234 0.000 1.166 130 W CA -0.240 57.006 57.345 -0.164 0.000 1.212 130 W CB 2.092 31.473 29.460 -0.131 0.000 1.399 130 W HN 0.917 nan 8.180 nan 0.000 0.514 131 G N 1.010 109.735 108.800 -0.124 0.000 2.356 131 G HA2 0.595 4.553 3.960 -0.002 0.000 0.298 131 G HA3 0.595 4.553 3.960 -0.002 0.000 0.298 131 G C -1.602 173.198 174.900 -0.166 0.000 1.145 131 G CA -0.506 44.365 45.100 -0.381 0.000 0.850 131 G HN 0.318 nan 8.290 nan 0.000 0.487 132 V N 3.215 123.081 119.914 -0.079 0.000 2.577 132 V HA 0.369 4.488 4.120 -0.002 0.000 0.303 132 V C -0.633 175.694 176.094 0.389 0.000 1.042 132 V CA -0.828 61.588 62.300 0.192 0.000 0.872 132 V CB 1.620 33.497 31.823 0.091 0.000 0.998 132 V HN 0.708 nan 8.190 nan 0.000 0.423 133 L N 4.980 126.557 121.223 0.590 0.000 2.272 133 L HA 0.924 5.263 4.340 -0.002 0.000 0.289 133 L C 0.118 177.190 176.870 0.338 0.000 1.032 133 L CA 0.139 55.288 54.840 0.516 0.000 0.810 133 L CB 0.936 43.324 42.059 0.548 0.000 1.205 133 L HN 0.824 nan 8.230 nan 0.000 0.422 134 A N 4.415 127.413 122.820 0.298 0.000 2.423 134 A HA 0.658 4.977 4.320 -0.002 0.000 0.304 134 A C -1.434 176.313 177.584 0.271 0.000 1.104 134 A CA -0.547 51.635 52.037 0.242 0.000 0.757 134 A CB 0.912 20.012 19.000 0.166 0.000 1.313 134 A HN 0.628 nan 8.150 nan 0.000 0.423 135 F N 1.546 121.565 119.950 0.116 0.000 2.410 135 F HA 0.457 4.983 4.527 -0.001 0.000 0.349 135 F C -0.087 175.757 175.800 0.074 0.000 1.117 135 F CA -0.419 57.641 58.000 0.098 0.000 1.104 135 F CB 1.041 40.094 39.000 0.089 0.000 1.122 135 F HN 0.563 nan 8.300 nan 0.000 0.483 136 D N 8.814 128.922 120.400 -0.488 0.000 2.347 136 D HA 0.255 4.894 4.640 -0.002 0.000 0.235 136 D C -1.789 174.232 176.300 -0.466 0.000 1.149 136 D CA -2.661 51.131 54.000 -0.346 0.000 0.850 136 D CB 1.532 42.177 40.800 -0.258 0.000 1.061 136 D HN 0.255 nan 8.370 nan 0.000 0.487 137 P HA -0.101 nan 4.420 nan 0.000 0.222 137 P C 1.545 178.841 177.300 -0.007 0.000 1.147 137 P CA 0.623 63.760 63.100 0.062 0.000 0.790 137 P CB 0.457 32.295 31.700 0.230 0.000 0.780 138 L N -0.268 120.900 121.223 -0.091 0.000 2.179 138 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 138 L C 2.243 179.071 176.870 -0.071 0.000 1.096 138 L CA 2.084 56.886 54.840 -0.063 0.000 0.779 138 L CB -1.057 40.953 42.059 -0.081 0.000 0.922 138 L HN 0.148 nan 8.230 nan 0.000 0.443 139 T N -5.768 108.705 114.554 -0.136 0.000 3.003 139 T HA 0.147 4.495 4.350 -0.002 0.000 0.261 139 T C 0.530 175.131 174.700 -0.166 0.000 1.003 139 T CA -0.335 61.689 62.100 -0.126 0.000 0.917 139 T CB 0.297 69.089 68.868 -0.126 0.000 1.084 139 T HN 0.239 nan 8.240 nan 0.000 0.522 140 E N 0.906 120.925 120.200 -0.301 0.000 2.297 140 E HA -0.182 4.167 4.350 -0.002 0.000 0.228 140 E C -0.318 176.055 176.600 -0.379 0.000 1.213 140 E CA 0.547 56.720 56.400 -0.378 0.000 0.712 140 E CB -1.199 28.576 29.700 0.124 0.000 1.202 140 E HN 0.754 nan 8.360 nan 0.000 0.376 141 E N -0.414 119.446 120.200 -0.567 0.000 2.416 141 E HA 0.517 4.866 4.350 -0.002 0.000 0.273 141 E C -0.473 175.987 176.600 -0.234 0.000 0.935 141 E CA -0.889 55.355 56.400 -0.261 0.000 0.784 141 E CB 1.467 31.059 29.700 -0.180 0.000 1.301 141 E HN 0.041 nan 8.360 nan 0.000 0.454 142 L N 1.982 123.196 121.223 -0.014 0.000 2.395 142 L HA 0.497 4.836 4.340 -0.002 0.000 0.269 142 L C 0.108 177.090 176.870 0.188 0.000 1.133 142 L CA -0.497 54.441 54.840 0.162 0.000 0.812 142 L CB 0.429 42.698 42.059 0.351 0.000 1.125 142 L HN 0.279 nan 8.230 nan 0.000 0.452 143 R N 2.751 123.413 120.500 0.270 0.000 2.725 143 R HA 0.617 4.956 4.340 -0.002 0.000 0.277 143 R C -1.157 175.347 176.300 0.340 0.000 0.987 143 R CA -0.718 55.546 56.100 0.272 0.000 0.901 143 R CB 2.248 32.623 30.300 0.125 0.000 1.207 143 R HN 0.502 nan 8.270 nan 0.000 0.463 144 I N 4.013 124.781 120.570 0.330 0.000 2.441 144 I HA 0.533 4.702 4.170 -0.002 0.000 0.295 144 I C 0.144 176.338 176.117 0.128 0.000 0.994 144 I CA -0.744 60.708 61.300 0.253 0.000 1.144 144 I CB 1.520 39.654 38.000 0.223 0.000 1.314 144 I HN 0.440 nan 8.210 nan 0.000 0.445 145 L N 2.834 124.101 121.223 0.072 0.000 2.502 145 L HA 0.641 4.980 4.340 -0.002 0.000 0.253 145 L C -1.518 175.331 176.870 -0.036 0.000 1.070 145 L CA -0.974 53.876 54.840 0.017 0.000 0.871 145 L CB 1.981 44.059 42.059 0.031 0.000 1.487 145 L HN 0.466 nan 8.230 nan 0.000 0.408 146 Q N 0.512 120.288 119.800 -0.040 0.000 2.257 146 Q HA 0.743 5.082 4.340 -0.002 0.000 0.262 146 Q C -1.358 174.642 176.000 -0.001 0.000 0.997 146 Q CA -1.013 54.762 55.803 -0.047 0.000 0.873 146 Q CB 3.019 31.716 28.738 -0.069 0.000 1.312 146 Q HN 0.511 nan 8.270 nan 0.000 0.450 147 V N 1.687 121.628 119.914 0.046 0.000 2.540 147 V HA 0.274 4.393 4.120 -0.002 0.000 0.302 147 V C -0.519 175.636 176.094 0.102 0.000 1.035 147 V CA -0.754 61.597 62.300 0.085 0.000 0.873 147 V CB 1.820 33.704 31.823 0.102 0.000 0.992 147 V HN 0.722 nan 8.190 nan 0.000 0.428 148 E N 3.452 123.678 120.200 0.044 0.000 2.277 148 E HA 0.472 4.821 4.350 -0.002 0.000 0.274 148 E C -0.027 176.592 176.600 0.033 0.000 1.022 148 E CA -0.530 55.855 56.400 -0.024 0.000 0.853 148 E CB 1.353 31.015 29.700 -0.062 0.000 1.086 148 E HN 0.597 nan 8.360 nan 0.000 0.397 149 K N 0.463 120.806 120.400 -0.094 0.000 1.779 149 K HA -0.353 3.966 4.320 -0.002 0.000 0.128 149 K C 0.851 177.641 176.600 0.317 0.000 1.288 149 K CA 2.013 58.340 56.287 0.066 0.000 0.398 149 K CB -0.719 31.922 32.500 0.236 0.000 0.609 149 K HN 0.728 nan 8.250 nan 0.000 0.874 150 H N 0.512 119.840 119.070 0.429 0.000 2.986 150 H HA 0.130 4.684 4.556 -0.002 0.000 0.267 150 H C 0.448 175.785 175.328 0.014 0.000 1.072 150 H CA 0.342 56.488 56.048 0.165 0.000 1.202 150 H CB 0.301 29.913 29.762 -0.249 0.000 1.535 150 H HN 0.477 nan 8.280 nan 0.000 0.522 151 N N 0.258 119.072 118.700 0.190 0.000 2.471 151 N HA 0.079 4.818 4.740 -0.002 0.000 0.270 151 N C -1.286 174.290 175.510 0.109 0.000 1.490 151 N CA 0.043 53.169 53.050 0.127 0.000 0.850 151 N CB 0.190 38.770 38.487 0.156 0.000 1.411 151 N HN -0.071 nan 8.380 nan 0.000 0.488 152 V N 1.355 121.324 119.914 0.091 0.000 2.638 152 V HA 0.460 4.579 4.120 -0.002 0.000 0.306 152 V C 0.995 177.111 176.094 0.036 0.000 1.052 152 V CA -0.832 61.502 62.300 0.057 0.000 0.885 152 V CB 1.634 33.483 31.823 0.043 0.000 0.999 152 V HN 0.262 nan 8.190 nan 0.000 0.424 153 L N 0.969 122.206 121.223 0.023 0.000 4.808 153 L HA -0.160 4.179 4.340 -0.002 0.000 0.396 153 L C 0.669 177.547 176.870 0.013 0.000 0.811 153 L CA 0.581 55.429 54.840 0.013 0.000 2.140 153 L CB -1.063 40.999 42.059 0.004 0.000 1.363 153 L HN 0.681 nan 8.230 nan 0.000 0.611 154 M N 1.870 121.480 119.600 0.017 0.000 2.248 154 M HA 0.387 4.866 4.480 -0.002 0.000 0.337 154 M C 0.751 177.058 176.300 0.012 0.000 1.121 154 M CA 0.870 56.174 55.300 0.008 0.000 1.155 154 M CB 0.747 33.344 32.600 -0.005 0.000 1.514 154 M HN 0.242 nan 8.290 nan 0.000 0.452 155 T N 2.022 116.580 114.554 0.006 0.000 2.930 155 T HA 0.909 5.258 4.350 -0.002 0.000 0.290 155 T C -0.172 174.530 174.700 0.002 0.000 1.052 155 T CA -0.696 61.405 62.100 0.001 0.000 1.017 155 T CB 1.097 69.957 68.868 -0.014 0.000 1.137 155 T HN 0.940 nan 8.240 nan 0.000 0.511 156 A N 0.433 123.251 122.820 -0.003 0.000 2.429 156 A HA 0.619 4.938 4.320 -0.002 0.000 0.242 156 A C 1.649 179.173 177.584 -0.099 0.000 1.088 156 A CA 0.504 52.538 52.037 -0.005 0.000 0.784 156 A CB -1.190 17.817 19.000 0.011 0.000 1.038 156 A HN 2.410 nan 8.150 nan 0.000 0.501 157 G N -0.809 107.898 108.800 -0.154 0.000 4.526 157 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 157 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 157 G C 0.176 175.031 174.900 -0.076 0.000 1.428 157 G CA 0.257 45.112 45.100 -0.407 0.000 0.928 157 G HN 1.180 nan 8.290 nan 0.000 0.639 158 L N 1.626 122.823 121.223 -0.043 0.000 2.640 158 L HA 0.353 4.692 4.340 -0.002 0.000 0.280 158 L C 0.839 177.768 176.870 0.099 0.000 1.229 158 L CA 0.265 55.127 54.840 0.036 0.000 0.919 158 L CB 0.840 42.913 42.059 0.024 0.000 1.168 158 L HN 0.366 nan 8.230 nan 0.000 0.496 159 V N 6.608 126.622 119.914 0.166 0.000 2.311 159 V HA 0.289 4.408 4.120 -0.002 0.000 0.275 159 V C -2.062 174.124 176.094 0.153 0.000 1.022 159 V CA -1.794 60.608 62.300 0.171 0.000 0.830 159 V CB 1.258 33.215 31.823 0.225 0.000 1.012 159 V HN 0.664 nan 8.190 nan 0.000 0.452 160 P HA 0.174 nan 4.420 nan 0.000 0.266 160 P C 0.799 178.155 177.300 0.093 0.000 1.215 160 P CA 0.214 63.363 63.100 0.082 0.000 0.763 160 P CB 0.485 32.177 31.700 -0.012 0.000 0.806 161 I N 1.103 121.758 120.570 0.141 0.000 3.939 161 I HA 0.370 4.539 4.170 -0.002 0.000 0.313 161 I C -0.037 176.149 176.117 0.116 0.000 1.274 161 I CA 0.254 61.627 61.300 0.121 0.000 1.301 161 I CB 0.372 38.459 38.000 0.146 0.000 1.105 161 I HN 0.068 nan 8.210 nan 0.000 0.427 162 L N 2.840 124.163 121.223 0.166 0.000 2.516 162 L HA 0.683 5.021 4.340 -0.002 0.000 0.267 162 L C -0.938 176.116 176.870 0.307 0.000 0.957 162 L CA -0.765 54.181 54.840 0.177 0.000 0.860 162 L CB 1.993 44.113 42.059 0.103 0.000 1.265 162 L HN 0.106 nan 8.230 nan 0.000 0.403 163 V N 3.124 123.237 119.914 0.333 0.000 2.876 163 V HA 0.708 4.827 4.120 -0.002 0.000 0.312 163 V C -0.997 175.339 176.094 0.403 0.000 1.085 163 V CA -0.673 61.848 62.300 0.368 0.000 0.945 163 V CB 1.932 33.867 31.823 0.185 0.000 1.017 163 V HN 0.845 nan 8.190 nan 0.000 0.428 164 I N 2.511 123.145 120.570 0.106 0.000 2.436 164 I HA 0.510 4.679 4.170 -0.002 0.000 0.289 164 I C -0.971 174.931 176.117 -0.359 0.000 1.010 164 I CA -0.310 60.759 61.300 -0.384 0.000 1.098 164 I CB 1.667 38.884 38.000 -1.305 0.000 1.266 164 I HN 0.911 nan 8.210 nan 0.000 0.434 165 D N 6.752 126.695 120.400 -0.762 0.000 2.325 165 D HA 0.158 4.796 4.640 -0.002 0.000 0.251 165 D C 0.452 176.426 176.300 -0.543 0.000 1.196 165 D CA -0.056 53.175 54.000 -1.282 0.000 0.866 165 D CB 1.478 41.174 40.800 -1.841 0.000 1.101 165 D HN 0.369 nan 8.370 nan 0.000 0.476 166 V N 1.707 121.338 119.914 -0.470 0.000 3.006 166 V HA 0.369 4.488 4.120 -0.002 0.000 0.357 166 V C 0.175 176.181 176.094 -0.148 0.000 1.377 166 V CA -1.045 61.180 62.300 -0.125 0.000 1.198 166 V CB -1.095 30.646 31.823 -0.137 0.000 1.216 166 V HN 0.264 nan 8.190 nan 0.000 0.520 167 W N 1.582 122.494 121.300 -0.647 0.000 2.170 167 W HA 0.311 4.970 4.660 -0.001 0.000 0.342 167 W C 1.601 177.624 176.519 -0.827 0.000 1.294 167 W CA 0.225 57.120 57.345 -0.750 0.000 1.246 167 W CB 0.442 29.223 29.460 -1.132 0.000 1.156 167 W HN 0.284 nan 8.180 nan 0.000 0.572 168 E N 0.623 120.491 120.200 -0.552 0.000 2.160 168 E HA -0.280 4.069 4.350 -0.002 0.000 0.195 168 E C 1.886 178.050 176.600 -0.727 0.000 0.991 168 E CA 1.573 57.495 56.400 -0.797 0.000 0.810 168 E CB -0.300 29.119 29.700 -0.470 0.000 0.742 168 E HN 0.638 nan 8.360 nan 0.000 0.466 169 H N -0.741 118.084 119.070 -0.408 0.000 2.561 169 H HA 0.169 4.724 4.556 -0.002 0.000 0.278 169 H C 1.607 176.658 175.328 -0.462 0.000 1.014 169 H CA 0.715 56.516 56.048 -0.412 0.000 1.211 169 H CB 0.044 29.425 29.762 -0.635 0.000 1.365 169 H HN 0.109 nan 8.280 nan 0.000 0.594 170 A N 0.779 123.267 122.820 -0.555 0.000 2.132 170 A HA 0.017 4.336 4.320 -0.002 0.000 0.213 170 A C 1.365 178.789 177.584 -0.266 0.000 1.154 170 A CA 0.634 52.468 52.037 -0.338 0.000 0.753 170 A CB -0.358 18.456 19.000 -0.309 0.000 0.826 170 A HN 0.697 nan 8.150 nan 0.000 0.469 171 Y N -7.315 112.775 120.300 -0.350 0.000 2.472 171 Y HA 0.312 4.861 4.550 -0.002 0.000 0.283 171 Y C 1.545 177.444 175.900 -0.003 0.000 1.038 171 Y CA -0.511 57.400 58.100 -0.316 0.000 1.126 171 Y CB -0.282 37.635 38.460 -0.906 0.000 1.374 171 Y HN -0.005 nan 8.280 nan 0.000 0.576 172 Y N 1.924 122.005 120.300 -0.366 0.000 2.165 172 Y HA -0.180 4.369 4.550 -0.002 0.000 0.286 172 Y C 2.042 177.950 175.900 0.013 0.000 1.155 172 Y CA 2.317 60.335 58.100 -0.138 0.000 1.164 172 Y CB -0.141 38.166 38.460 -0.254 0.000 0.978 172 Y HN 0.210 nan 8.280 nan 0.000 0.513 173 L N -0.351 120.955 121.223 0.138 0.000 2.191 173 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 173 L C 2.422 179.308 176.870 0.027 0.000 1.103 173 L CA 1.779 56.679 54.840 0.100 0.000 0.769 173 L CB -0.366 41.751 42.059 0.096 0.000 0.908 173 L HN 0.352 nan 8.230 nan 0.000 0.438 174 Q N -1.171 118.639 119.800 0.017 0.000 2.388 174 Q HA -0.069 4.270 4.340 -0.002 0.000 0.204 174 Q C 1.621 177.468 176.000 -0.255 0.000 0.946 174 Q CA 0.613 56.336 55.803 -0.134 0.000 0.880 174 Q CB 0.159 28.794 28.738 -0.172 0.000 0.997 174 Q HN 0.431 nan 8.270 nan 0.000 0.552 175 Y N 0.966 121.280 120.300 0.023 0.000 2.457 175 Y HA 0.156 4.705 4.550 -0.002 0.000 0.263 175 Y C 0.516 176.329 175.900 -0.145 0.000 1.164 175 Y CA -0.304 57.798 58.100 0.003 0.000 1.274 175 Y CB 0.588 39.102 38.460 0.089 0.000 1.097 175 Y HN -0.023 nan 8.280 nan 0.000 0.523 176 K N 0.214 120.457 120.400 -0.261 0.000 1.931 176 K HA -0.347 3.972 4.320 -0.002 0.000 0.126 176 K C 0.976 177.054 176.600 -0.870 0.000 1.372 176 K CA 1.669 57.413 56.287 -0.906 0.000 0.483 176 K CB -1.655 30.582 32.500 -0.439 0.000 0.562 176 K HN 0.490 nan 8.250 nan 0.000 0.923 177 N N 2.254 120.688 118.700 -0.442 0.000 2.520 177 N HA -0.136 4.603 4.740 -0.002 0.000 0.185 177 N C 0.296 175.825 175.510 0.031 0.000 1.068 177 N CA 1.110 54.156 53.050 -0.007 0.000 0.911 177 N CB -0.244 38.290 38.487 0.078 0.000 0.961 177 N HN 0.401 nan 8.380 nan 0.000 0.446 178 D N 1.593 121.990 120.400 -0.006 0.000 2.688 178 D HA 0.065 4.704 4.640 -0.002 0.000 0.228 178 D C 1.289 177.521 176.300 -0.114 0.000 1.116 178 D CA -0.310 53.686 54.000 -0.007 0.000 1.023 178 D CB -0.040 40.795 40.800 0.060 0.000 1.100 178 D HN 0.180 nan 8.370 nan 0.000 0.487 179 R N 1.174 121.508 120.500 -0.276 0.000 2.117 179 R HA -0.154 4.185 4.340 -0.002 0.000 0.243 179 R C 1.920 178.020 176.300 -0.333 0.000 1.143 179 R CA 1.721 57.459 56.100 -0.603 0.000 0.968 179 R CB -0.301 29.675 30.300 -0.539 0.000 0.863 179 R HN 0.409 nan 8.270 nan 0.000 0.444 180 G N -0.422 108.265 108.800 -0.188 0.000 2.476 180 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.218 180 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.218 180 G C 1.399 176.238 174.900 -0.102 0.000 1.164 180 G CA 1.027 46.056 45.100 -0.120 0.000 0.768 180 G HN 0.450 nan 8.290 nan 0.000 0.560 181 S N -0.674 114.981 115.700 -0.075 0.000 2.383 181 S HA -0.165 4.304 4.470 -0.002 0.000 0.227 181 S C 2.118 176.556 174.600 -0.270 0.000 1.026 181 S CA 1.513 59.698 58.200 -0.026 0.000 0.981 181 S CB -0.475 62.828 63.200 0.172 0.000 0.818 181 S HN 0.527 nan 8.310 nan 0.000 0.472 182 Y N 2.202 122.021 120.300 -0.802 0.000 2.128 182 Y HA -0.111 4.437 4.550 -0.002 0.000 0.284 182 Y C 2.094 177.754 175.900 -0.400 0.000 1.154 182 Y CA 1.791 59.245 58.100 -1.076 0.000 1.149 182 Y CB -0.826 37.055 38.460 -0.965 0.000 0.976 182 Y HN 0.132 nan 8.280 nan 0.000 0.505 183 V N 0.830 120.429 119.914 -0.524 0.000 2.358 183 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 183 V C 2.411 178.462 176.094 -0.071 0.000 1.047 183 V CA 2.101 64.133 62.300 -0.446 0.000 1.035 183 V CB -0.601 31.054 31.823 -0.280 0.000 0.658 183 V HN 0.346 nan 8.190 nan 0.000 0.452 184 E N 0.427 120.658 120.200 0.052 0.000 2.085 184 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 184 E C 2.093 178.851 176.600 0.264 0.000 0.994 184 E CA 1.186 57.735 56.400 0.248 0.000 0.801 184 E CB -0.524 29.259 29.700 0.138 0.000 0.743 184 E HN 0.592 nan 8.360 nan 0.000 0.453 185 N N -0.130 118.648 118.700 0.129 0.000 2.216 185 N HA -0.141 4.597 4.740 -0.002 0.000 0.183 185 N C 1.651 177.187 175.510 0.044 0.000 1.017 185 N CA 0.666 53.830 53.050 0.189 0.000 0.861 185 N CB -0.340 38.383 38.487 0.393 0.000 0.986 185 N HN 0.266 nan 8.380 nan 0.000 0.428 186 W N 1.210 122.348 121.300 -0.270 0.000 2.331 186 W HA -0.176 4.483 4.660 -0.001 0.000 0.291 186 W C 1.331 177.649 176.519 -0.335 0.000 1.214 186 W CA 1.077 58.200 57.345 -0.370 0.000 1.228 186 W CB -0.680 28.386 29.460 -0.655 0.000 1.135 186 W HN 0.093 nan 8.180 nan 0.000 0.537 187 W N 0.857 122.045 121.300 -0.187 0.000 2.341 187 W HA -0.237 4.421 4.660 -0.003 0.000 0.283 187 W C 2.026 178.324 176.519 -0.368 0.000 1.215 187 W CA 1.219 58.383 57.345 -0.300 0.000 1.211 187 W CB -0.855 28.595 29.460 -0.017 0.000 1.131 187 W HN -0.133 nan 8.180 nan 0.000 0.552 188 N N 0.064 118.597 118.700 -0.279 0.000 2.515 188 N HA -0.065 4.674 4.740 -0.002 0.000 0.185 188 N C 1.316 176.549 175.510 -0.461 0.000 1.109 188 N CA 1.496 54.267 53.050 -0.466 0.000 0.903 188 N CB 0.048 37.887 38.487 -1.080 0.000 0.969 188 N HN 0.263 nan 8.380 nan 0.000 0.450 189 V N -3.217 116.397 119.914 -0.499 0.000 3.346 189 V HA 0.282 4.401 4.120 -0.002 0.000 0.309 189 V C 0.580 176.346 176.094 -0.547 0.000 1.457 189 V CA -0.349 61.702 62.300 -0.415 0.000 1.069 189 V CB -0.065 31.586 31.823 -0.288 0.000 0.944 189 V HN -0.263 nan 8.190 nan 0.000 0.449 190 V N 3.357 122.826 119.914 -0.742 0.000 2.540 190 V HA 0.139 4.258 4.120 -0.002 0.000 0.297 190 V C 0.710 176.400 176.094 -0.673 0.000 1.024 190 V CA 0.545 62.285 62.300 -0.933 0.000 1.105 190 V CB 0.430 31.506 31.823 -1.246 0.000 0.938 190 V HN 0.641 nan 8.190 nan 0.000 0.482 191 N N 4.564 122.939 118.700 -0.541 0.000 2.719 191 N HA 0.131 4.870 4.740 -0.002 0.000 0.243 191 N C 0.494 175.834 175.510 -0.284 0.000 1.104 191 N CA -0.245 52.628 53.050 -0.294 0.000 0.981 191 N CB 0.125 38.520 38.487 -0.153 0.000 1.290 191 N HN 0.681 nan 8.380 nan 0.000 0.513 192 W N 1.192 122.448 121.300 -0.073 0.000 2.465 192 W HA -0.082 4.577 4.660 -0.003 0.000 0.268 192 W C 1.823 178.313 176.519 -0.049 0.000 1.242 192 W CA 0.129 57.436 57.345 -0.063 0.000 1.248 192 W CB 0.150 29.553 29.460 -0.094 0.000 1.118 192 W HN 0.505 nan 8.180 nan 0.000 0.587 193 D N 0.354 120.833 120.400 0.132 0.000 2.117 193 D HA -0.253 4.386 4.640 -0.002 0.000 0.197 193 D C 1.605 177.936 176.300 0.051 0.000 0.987 193 D CA 1.944 55.989 54.000 0.076 0.000 0.829 193 D CB -0.197 40.629 40.800 0.044 0.000 0.961 193 D HN 0.129 nan 8.370 nan 0.000 0.460 194 D N -1.072 119.340 120.400 0.020 0.000 2.117 194 D HA -0.126 4.513 4.640 -0.002 0.000 0.198 194 D C 2.062 178.374 176.300 0.020 0.000 0.982 194 D CA 1.403 55.408 54.000 0.008 0.000 0.828 194 D CB 0.096 40.886 40.800 -0.015 0.000 0.967 194 D HN 0.119 nan 8.370 nan 0.000 0.464 195 V N 0.312 120.240 119.914 0.024 0.000 2.343 195 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 195 V C 2.390 178.550 176.094 0.110 0.000 1.051 195 V CA 2.008 64.354 62.300 0.075 0.000 1.036 195 V CB -0.738 31.156 31.823 0.118 0.000 0.654 195 V HN 0.257 nan 8.190 nan 0.000 0.451 196 E N 0.765 121.038 120.200 0.122 0.000 2.077 196 E HA -0.214 4.134 4.350 -0.002 0.000 0.193 196 E C 2.154 178.774 176.600 0.033 0.000 0.989 196 E CA 1.577 58.024 56.400 0.079 0.000 0.800 196 E CB -0.248 29.494 29.700 0.070 0.000 0.746 196 E HN 0.541 nan 8.360 nan 0.000 0.452 197 K N -0.269 120.148 120.400 0.028 0.000 2.097 197 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 197 K C 2.376 178.973 176.600 -0.005 0.000 1.049 197 K CA 1.318 57.610 56.287 0.008 0.000 0.933 197 K CB -0.072 32.435 32.500 0.011 0.000 0.717 197 K HN 0.041 nan 8.250 nan 0.000 0.442 198 R N 0.425 120.929 120.500 0.006 0.000 2.075 198 R HA -0.104 4.235 4.340 -0.002 0.000 0.232 198 R C 2.319 178.594 176.300 -0.042 0.000 1.126 198 R CA 0.966 57.064 56.100 -0.004 0.000 0.963 198 R CB -0.379 29.934 30.300 0.022 0.000 0.858 198 R HN 0.095 nan 8.270 nan 0.000 0.435 199 L N 2.070 123.277 121.223 -0.027 0.000 2.046 199 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 199 L C 2.222 178.987 176.870 -0.175 0.000 1.077 199 L CA 1.891 56.677 54.840 -0.091 0.000 0.747 199 L CB -0.486 41.576 42.059 0.004 0.000 0.896 199 L HN 0.249 nan 8.230 nan 0.000 0.432 200 E N -1.873 118.269 120.200 -0.096 0.000 2.077 200 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 200 E C 1.884 178.413 176.600 -0.118 0.000 0.989 200 E CA 1.045 57.388 56.400 -0.094 0.000 0.800 200 E CB -0.546 29.126 29.700 -0.046 0.000 0.746 200 E HN 0.512 nan 8.360 nan 0.000 0.452 201 Q N 0.856 120.595 119.800 -0.101 0.000 2.050 201 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 201 Q C 2.349 178.259 176.000 -0.149 0.000 0.980 201 Q CA 1.878 57.627 55.803 -0.090 0.000 0.840 201 Q CB -0.572 28.135 28.738 -0.051 0.000 0.898 201 Q HN 0.485 nan 8.270 nan 0.000 0.424 202 A N 0.708 123.371 122.820 -0.261 0.000 1.902 202 A HA -0.126 4.192 4.320 -0.002 0.000 0.217 202 A C 2.302 179.495 177.584 -0.652 0.000 1.181 202 A CA 1.082 52.848 52.037 -0.451 0.000 0.623 202 A CB -0.763 17.839 19.000 -0.664 0.000 0.818 202 A HN 0.320 nan 8.150 nan 0.000 0.443 203 L N -0.440 120.379 121.223 -0.673 0.000 2.079 203 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 203 L C 2.237 179.038 176.870 -0.114 0.000 1.081 203 L CA 1.863 56.481 54.840 -0.370 0.000 0.752 203 L CB -0.539 41.397 42.059 -0.204 0.000 0.896 203 L HN 0.529 nan 8.230 nan 0.000 0.433 204 N N -0.988 117.649 118.700 -0.104 0.000 2.333 204 N HA -0.084 4.655 4.740 -0.002 0.000 0.178 204 N C 1.196 176.699 175.510 -0.011 0.000 1.018 204 N CA 0.836 53.864 53.050 -0.037 0.000 0.882 204 N CB 0.116 38.582 38.487 -0.035 0.000 0.984 204 N HN 0.263 nan 8.380 nan 0.000 0.434 205 N N -0.247 118.440 118.700 -0.021 0.000 2.332 205 N HA 0.216 4.954 4.740 -0.002 0.000 0.190 205 N C 1.194 176.739 175.510 0.058 0.000 1.117 205 N CA 0.160 53.216 53.050 0.011 0.000 0.883 205 N CB 0.172 38.658 38.487 -0.001 0.000 1.089 205 N HN 0.094 nan 8.380 nan 0.000 0.480 206 A N 1.223 124.109 122.820 0.110 0.000 1.854 206 A HA -0.094 4.225 4.320 -0.002 0.000 0.214 206 A C 2.041 179.799 177.584 0.289 0.000 1.192 206 A CA 1.363 53.545 52.037 0.240 0.000 0.611 206 A CB -0.422 18.816 19.000 0.395 0.000 0.832 206 A HN 0.189 nan 8.150 nan 0.000 0.442 207 K N -0.222 120.343 120.400 0.276 0.000 2.044 207 K HA -0.143 4.176 4.320 -0.002 0.000 0.210 207 K C -0.975 175.729 176.600 0.173 0.000 1.049 207 K CA 1.866 58.297 56.287 0.240 0.000 0.927 207 K CB -0.896 31.716 32.500 0.186 0.000 0.713 207 K HN 0.308 nan 8.250 nan 0.000 0.443 208 P HA -0.152 nan 4.420 nan 0.000 0.219 208 P C 0.915 178.194 177.300 -0.036 0.000 1.146 208 P CA 1.109 64.231 63.100 0.036 0.000 0.808 208 P CB 0.010 31.723 31.700 0.022 0.000 0.779 209 L N -3.115 118.039 121.223 -0.115 0.000 2.191 209 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 209 L C 1.725 178.230 176.870 -0.610 0.000 1.103 209 L CA 1.602 56.195 54.840 -0.411 0.000 0.769 209 L CB -0.603 41.071 42.059 -0.641 0.000 0.908 209 L HN 0.075 nan 8.230 nan 0.000 0.438 210 Y N -2.878 117.450 120.300 0.046 0.000 2.526 210 Y HA 0.122 4.671 4.550 -0.001 0.000 0.265 210 Y C 2.035 177.954 175.900 0.032 0.000 1.092 210 Y CA -0.446 57.677 58.100 0.038 0.000 1.277 210 Y CB -0.087 38.397 38.460 0.041 0.000 1.228 210 Y HN -0.141 nan 8.280 nan 0.000 0.507 211 L N 0.590 121.901 121.223 0.147 0.000 2.051 211 L HA -0.191 4.147 4.340 -0.002 0.000 0.214 211 L C 0.378 177.281 176.870 0.056 0.000 1.076 211 L CA 1.626 56.519 54.840 0.088 0.000 0.758 211 L CB -0.066 42.034 42.059 0.068 0.000 0.890 211 L HN 0.353 nan 8.230 nan 0.000 0.433 212 L N 0.000 121.240 121.223 0.029 0.000 2.949 212 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 212 L CA 0.000 54.847 54.840 0.011 0.000 0.813 212 L CB 0.000 42.075 42.059 0.027 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502