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 3ak3_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 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 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N 2.068 121.991 119.914 0.016 0.000 2.540 2 V HA 0.463 4.581 4.120 -0.002 0.000 0.302 2 V C 0.151 176.259 176.094 0.023 0.000 1.035 2 V CA -0.696 61.610 62.300 0.009 0.000 0.873 2 V CB 1.860 33.684 31.823 0.002 0.000 0.992 2 V HN 0.886 nan 8.190 nan 0.000 0.428 3 S N 4.202 119.902 115.700 -0.000 0.000 2.552 3 S HA 0.247 4.715 4.470 -0.002 0.000 0.289 3 S C 0.049 174.627 174.600 -0.037 0.000 1.304 3 S CA -0.486 57.710 58.200 -0.006 0.000 1.063 3 S CB -0.141 63.002 63.200 -0.095 0.000 0.848 3 S HN 0.586 nan 8.310 nan 0.000 0.499 4 F N 3.176 123.109 119.950 -0.029 0.000 2.589 4 F HA 0.314 4.840 4.527 -0.002 0.000 0.352 4 F C 0.392 176.149 175.800 -0.072 0.000 1.168 4 F CA -0.755 57.215 58.000 -0.050 0.000 1.353 4 F CB 0.258 39.227 39.000 -0.051 0.000 1.116 4 F HN 0.521 nan 8.300 nan 0.000 0.608 5 K N 3.003 123.389 120.400 -0.024 0.000 2.339 5 K HA 0.249 4.567 4.320 -0.002 0.000 0.286 5 K C -0.336 176.169 176.600 -0.158 0.000 1.050 5 K CA -0.523 55.682 56.287 -0.137 0.000 0.956 5 K CB 0.459 32.919 32.500 -0.067 0.000 0.990 5 K HN 0.710 nan 8.250 nan 0.000 0.475 6 R N 2.836 123.184 120.500 -0.253 0.000 2.539 6 R HA 0.132 4.470 4.340 -0.002 0.000 0.275 6 R C -0.744 175.475 176.300 -0.136 0.000 1.077 6 R CA 0.057 56.081 56.100 -0.127 0.000 1.097 6 R CB 0.247 30.477 30.300 -0.117 0.000 1.018 6 R HN 0.469 nan 8.270 nan 0.000 0.483 7 Y N 0.774 121.198 120.300 0.207 0.000 2.379 7 Y HA 0.161 4.709 4.550 -0.002 0.000 0.337 7 Y C 0.603 176.499 175.900 -0.007 0.000 1.238 7 Y CA 0.311 58.472 58.100 0.103 0.000 1.405 7 Y CB 0.742 39.193 38.460 -0.016 0.000 1.310 7 Y HN 0.393 nan 8.280 nan 0.000 0.569 8 E N 1.546 121.836 120.200 0.149 0.000 2.317 8 E HA 0.308 4.657 4.350 -0.002 0.000 0.270 8 E C -1.671 174.948 176.600 0.030 0.000 0.885 8 E CA -1.319 55.114 56.400 0.055 0.000 0.760 8 E CB 2.430 32.171 29.700 0.068 0.000 1.227 8 E HN 0.357 nan 8.360 nan 0.000 0.434 9 L N 4.767 125.951 121.223 -0.064 0.000 2.433 9 L HA 0.233 4.571 4.340 -0.002 0.000 0.275 9 L C -2.195 174.687 176.870 0.020 0.000 1.128 9 L CA -1.093 53.667 54.840 -0.133 0.000 0.875 9 L CB 0.015 41.928 42.059 -0.243 0.000 1.171 9 L HN 0.335 nan 8.230 nan 0.000 0.463 10 P HA 0.329 nan 4.420 nan 0.000 0.274 10 P C -2.798 174.601 177.300 0.164 0.000 1.231 10 P CA -1.412 61.783 63.100 0.159 0.000 0.790 10 P CB 0.117 31.957 31.700 0.233 0.000 0.951 11 P HA 0.166 nan 4.420 nan 0.000 0.274 11 P C 0.054 177.161 177.300 -0.322 0.000 1.246 11 P CA -0.183 62.868 63.100 -0.081 0.000 0.795 11 P CB 0.759 32.397 31.700 -0.103 0.000 1.006 12 L N 2.181 122.986 121.223 -0.698 0.000 2.452 12 L HA 0.122 4.461 4.340 -0.002 0.000 0.267 12 L C -1.088 175.366 176.870 -0.693 0.000 1.188 12 L CA -1.501 52.809 54.840 -0.882 0.000 0.821 12 L CB -0.111 41.261 42.059 -1.144 0.000 1.102 12 L HN 0.294 nan 8.230 nan 0.000 0.470 13 P HA 0.024 nan 4.420 nan 0.000 0.249 13 P C -1.340 175.725 177.300 -0.393 0.000 1.241 13 P CA 0.669 63.468 63.100 -0.503 0.000 0.781 13 P CB 0.023 31.537 31.700 -0.310 0.000 1.088 14 Y N -4.136 116.064 120.300 -0.167 0.000 2.713 14 Y HA 0.388 4.936 4.550 -0.003 0.000 0.335 14 Y C -0.429 175.329 175.900 -0.236 0.000 1.222 14 Y CA -1.983 56.028 58.100 -0.149 0.000 1.061 14 Y CB -0.071 38.334 38.460 -0.091 0.000 1.314 14 Y HN -0.349 nan 8.280 nan 0.000 0.453 15 N N -0.008 118.726 118.700 0.057 0.000 2.444 15 N HA 0.069 4.807 4.740 -0.002 0.000 0.255 15 N C -0.145 175.374 175.510 0.014 0.000 1.255 15 N CA -0.475 52.523 53.050 -0.085 0.000 0.933 15 N CB 0.534 39.006 38.487 -0.024 0.000 1.143 15 N HN 0.610 nan 8.380 nan 0.000 0.453 16 Y N 0.600 120.940 120.300 0.068 0.000 2.315 16 Y HA -0.161 4.388 4.550 -0.003 0.000 0.288 16 Y C 1.988 177.943 175.900 0.092 0.000 1.154 16 Y CA 0.944 59.090 58.100 0.077 0.000 1.229 16 Y CB -0.377 38.116 38.460 0.055 0.000 0.980 16 Y HN 0.610 nan 8.280 nan 0.000 0.540 17 N N -0.233 118.590 118.700 0.205 0.000 2.270 17 N HA 0.121 4.859 4.740 -0.002 0.000 0.198 17 N C 1.278 176.835 175.510 0.078 0.000 1.117 17 N CA 0.719 53.849 53.050 0.133 0.000 0.845 17 N CB -0.428 38.119 38.487 0.101 0.000 0.980 17 N HN 0.149 nan 8.380 nan 0.000 0.486 18 A N 0.364 123.220 122.820 0.060 0.000 2.168 18 A HA 0.151 4.469 4.320 -0.002 0.000 0.215 18 A C 1.772 179.305 177.584 -0.085 0.000 1.152 18 A CA 0.436 52.462 52.037 -0.018 0.000 0.716 18 A CB -0.374 18.613 19.000 -0.022 0.000 0.794 18 A HN 0.331 nan 8.150 nan 0.000 0.465 19 L N -0.180 121.013 121.223 -0.050 0.000 2.667 19 L HA 0.148 4.486 4.340 -0.002 0.000 0.232 19 L C 0.044 176.985 176.870 0.118 0.000 1.138 19 L CA -0.275 54.563 54.840 -0.003 0.000 0.921 19 L CB -0.132 41.922 42.059 -0.009 0.000 1.180 19 L HN 0.349 nan 8.230 nan 0.000 0.487 20 E N 2.281 122.520 120.200 0.065 0.000 2.398 20 E HA 0.020 4.368 4.350 -0.002 0.000 0.263 20 E C -1.453 175.096 176.600 -0.086 0.000 1.046 20 E CA -1.228 55.179 56.400 0.012 0.000 0.908 20 E CB 0.761 30.464 29.700 0.006 0.000 0.963 20 E HN 0.009 nan 8.360 nan 0.000 0.431 21 P HA -0.028 nan 4.420 nan 0.000 0.255 21 P C 0.271 177.448 177.300 -0.205 0.000 1.248 21 P CA 0.666 63.601 63.100 -0.274 0.000 0.807 21 P CB 0.110 31.600 31.700 -0.351 0.000 1.150 22 Y N 0.588 120.980 120.300 0.153 0.000 2.286 22 Y HA 0.129 4.677 4.550 -0.002 0.000 0.293 22 Y C 1.555 177.688 175.900 0.389 0.000 1.124 22 Y CA 0.489 58.745 58.100 0.261 0.000 1.178 22 Y CB -0.052 38.524 38.460 0.194 0.000 1.010 22 Y HN -0.181 nan 8.280 nan 0.000 0.536 23 I N 1.526 122.356 120.570 0.435 0.000 2.478 23 I HA 0.242 4.411 4.170 -0.002 0.000 0.287 23 I C -0.541 175.740 176.117 0.273 0.000 1.042 23 I CA -1.195 60.365 61.300 0.434 0.000 1.067 23 I CB 1.796 40.103 38.000 0.512 0.000 1.233 23 I HN -0.036 nan 8.210 nan 0.000 0.431 24 I N 1.704 122.403 120.570 0.214 0.000 2.779 24 I HA 0.207 4.375 4.170 -0.002 0.000 0.285 24 I C 1.243 177.455 176.117 0.158 0.000 1.134 24 I CA -0.145 61.236 61.300 0.135 0.000 1.398 24 I CB 0.847 38.891 38.000 0.074 0.000 1.404 24 I HN 0.787 nan 8.210 nan 0.000 0.587 25 E N 2.670 122.946 120.200 0.127 0.000 2.097 25 E HA -0.303 4.046 4.350 -0.002 0.000 0.196 25 E C 1.814 178.477 176.600 0.105 0.000 1.000 25 E CA 2.096 58.581 56.400 0.142 0.000 0.804 25 E CB 0.041 29.811 29.700 0.117 0.000 0.740 25 E HN 0.887 nan 8.360 nan 0.000 0.454 26 E N 0.121 120.367 120.200 0.076 0.000 2.110 26 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 26 E C 2.185 178.830 176.600 0.075 0.000 0.988 26 E CA 1.070 57.496 56.400 0.044 0.000 0.804 26 E CB -0.064 29.660 29.700 0.040 0.000 0.745 26 E HN 0.362 nan 8.360 nan 0.000 0.458 27 I N 0.566 121.218 120.570 0.137 0.000 2.179 27 I HA -0.303 3.865 4.170 -0.002 0.000 0.242 27 I C 2.496 178.790 176.117 0.296 0.000 1.088 27 I CA 0.800 62.222 61.300 0.204 0.000 1.357 27 I CB -0.245 37.898 38.000 0.239 0.000 1.051 27 I HN 0.245 nan 8.210 nan 0.000 0.409 28 M N 0.396 120.180 119.600 0.307 0.000 2.108 28 M HA -0.244 4.235 4.480 -0.002 0.000 0.261 28 M C 2.280 178.675 176.300 0.159 0.000 1.066 28 M CA 1.746 57.264 55.300 0.363 0.000 1.107 28 M CB -1.235 31.604 32.600 0.399 0.000 1.356 28 M HN 0.195 nan 8.290 nan 0.000 0.406 29 K N 0.483 120.775 120.400 -0.180 0.000 2.001 29 K HA -0.096 4.223 4.320 -0.002 0.000 0.208 29 K C 2.064 178.518 176.600 -0.243 0.000 1.048 29 K CA 1.034 56.887 56.287 -0.725 0.000 0.932 29 K CB -0.075 31.997 32.500 -0.713 0.000 0.715 29 K HN 0.231 nan 8.250 nan 0.000 0.437 30 L N -0.241 120.960 121.223 -0.037 0.000 2.046 30 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 30 L C 2.607 179.628 176.870 0.251 0.000 1.077 30 L CA 1.634 56.511 54.840 0.061 0.000 0.747 30 L CB -0.589 41.532 42.059 0.103 0.000 0.896 30 L HN 0.427 nan 8.230 nan 0.000 0.432 31 H N -1.501 117.726 119.070 0.262 0.000 2.353 31 H HA -0.229 4.325 4.556 -0.003 0.000 0.300 31 H C 2.418 178.023 175.328 0.462 0.000 1.090 31 H CA 1.734 58.031 56.048 0.415 0.000 1.327 31 H CB 0.224 30.356 29.762 0.617 0.000 1.383 31 H HN 0.380 nan 8.280 nan 0.000 0.508 32 H N 0.167 119.406 119.070 0.282 0.000 2.294 32 H HA -0.066 4.489 4.556 -0.003 0.000 0.306 32 H C 2.030 177.412 175.328 0.089 0.000 1.065 32 H CA 1.297 57.422 56.048 0.128 0.000 1.343 32 H CB 0.352 30.077 29.762 -0.060 0.000 1.396 32 H HN 0.489 nan 8.280 nan 0.000 0.506 33 Q N -0.163 119.578 119.800 -0.098 0.000 2.172 33 Q HA -0.064 4.275 4.340 -0.002 0.000 0.200 33 Q C 2.030 177.921 176.000 -0.183 0.000 0.964 33 Q CA 0.763 56.443 55.803 -0.205 0.000 0.855 33 Q CB 0.448 29.101 28.738 -0.141 0.000 0.918 33 Q HN 0.305 nan 8.270 nan 0.000 0.444 34 K N -0.487 119.820 120.400 -0.156 0.000 2.214 34 K HA 0.079 4.397 4.320 -0.002 0.000 0.210 34 K C 1.950 178.334 176.600 -0.359 0.000 1.036 34 K CA 0.757 56.882 56.287 -0.270 0.000 0.958 34 K CB -0.369 31.925 32.500 -0.343 0.000 0.973 34 K HN 0.254 nan 8.250 nan 0.000 0.466 35 H N 0.335 119.276 119.070 -0.216 0.000 2.276 35 H HA -0.068 4.486 4.556 -0.002 0.000 0.301 35 H C 2.246 177.206 175.328 -0.613 0.000 1.073 35 H CA 1.603 57.388 56.048 -0.439 0.000 1.311 35 H CB -0.347 29.166 29.762 -0.416 0.000 1.379 35 H HN 0.424 nan 8.280 nan 0.000 0.494 36 H N 0.619 119.567 119.070 -0.204 0.000 2.319 36 H HA -0.157 4.397 4.556 -0.002 0.000 0.299 36 H C 2.339 177.574 175.328 -0.156 0.000 1.092 36 H CA 1.022 57.008 56.048 -0.104 0.000 1.302 36 H CB 0.280 30.210 29.762 0.280 0.000 1.373 36 H HN 0.158 nan 8.280 nan 0.000 0.497 37 N N -0.239 118.368 118.700 -0.155 0.000 2.094 37 N HA -0.140 4.599 4.740 -0.002 0.000 0.191 37 N C 1.754 177.155 175.510 -0.182 0.000 1.023 37 N CA 2.091 55.014 53.050 -0.213 0.000 0.857 37 N CB -0.405 37.949 38.487 -0.222 0.000 1.013 37 N HN 0.282 nan 8.380 nan 0.000 0.426 38 T N -0.413 113.978 114.554 -0.271 0.000 2.788 38 T HA -0.110 4.238 4.350 -0.002 0.000 0.268 38 T C 1.229 175.849 174.700 -0.134 0.000 1.044 38 T CA 1.218 63.175 62.100 -0.238 0.000 1.139 38 T CB -0.399 68.284 68.868 -0.309 0.000 0.867 38 T HN 0.283 nan 8.240 nan 0.000 0.454 39 Y N 1.146 121.452 120.300 0.009 0.000 2.200 39 Y HA -0.047 4.501 4.550 -0.002 0.000 0.290 39 Y C 2.604 178.471 175.900 -0.055 0.000 1.137 39 Y CA -0.364 57.726 58.100 -0.016 0.000 1.163 39 Y CB -1.442 36.968 38.460 -0.084 0.000 0.988 39 Y HN 0.002 nan 8.280 nan 0.000 0.518 40 V N 0.627 120.558 119.914 0.029 0.000 2.252 40 V HA -0.347 3.771 4.120 -0.002 0.000 0.249 40 V C 2.270 178.383 176.094 0.032 0.000 1.056 40 V CA 2.192 64.421 62.300 -0.119 0.000 1.022 40 V CB -0.656 31.037 31.823 -0.217 0.000 0.641 40 V HN 0.380 nan 8.190 nan 0.000 0.445 41 K N 0.111 120.527 120.400 0.027 0.000 2.057 41 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 41 K C 2.269 178.942 176.600 0.121 0.000 1.049 41 K CA 1.503 57.831 56.287 0.068 0.000 0.931 41 K CB -0.677 31.838 32.500 0.024 0.000 0.714 41 K HN 0.577 nan 8.250 nan 0.000 0.440 42 G N 1.137 110.015 108.800 0.130 0.000 2.408 42 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.217 42 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.217 42 G C 1.623 176.645 174.900 0.204 0.000 1.150 42 G CA 0.922 46.129 45.100 0.177 0.000 0.776 42 G HN 0.351 nan 8.290 nan 0.000 0.542 43 A N 1.252 124.188 122.820 0.193 0.000 1.898 43 A HA -0.050 4.268 4.320 -0.002 0.000 0.216 43 A C 2.282 180.102 177.584 0.394 0.000 1.181 43 A CA 1.762 53.953 52.037 0.257 0.000 0.620 43 A CB -0.414 18.622 19.000 0.060 0.000 0.819 43 A HN 0.323 nan 8.150 nan 0.000 0.442 44 N N 0.659 119.591 118.700 0.386 0.000 2.120 44 N HA -0.116 4.622 4.740 -0.002 0.000 0.188 44 N C 1.851 177.510 175.510 0.249 0.000 1.024 44 N CA 1.584 54.874 53.050 0.400 0.000 0.852 44 N CB -0.575 38.157 38.487 0.407 0.000 1.003 44 N HN 0.471 nan 8.380 nan 0.000 0.424 45 A N 0.847 123.787 122.820 0.200 0.000 1.930 45 A HA 0.067 4.385 4.320 -0.002 0.000 0.217 45 A C 2.351 179.999 177.584 0.107 0.000 1.175 45 A CA 1.796 53.922 52.037 0.148 0.000 0.627 45 A CB -0.725 18.352 19.000 0.128 0.000 0.815 45 A HN 0.312 nan 8.150 nan 0.000 0.443 46 A N -0.308 122.590 122.820 0.131 0.000 1.898 46 A HA 0.000 4.319 4.320 -0.002 0.000 0.216 46 A C 2.133 179.698 177.584 -0.031 0.000 1.181 46 A CA 1.389 53.490 52.037 0.108 0.000 0.620 46 A CB -0.550 18.595 19.000 0.242 0.000 0.819 46 A HN 0.459 nan 8.150 nan 0.000 0.442 47 L N -0.834 120.288 121.223 -0.169 0.000 2.141 47 L HA -0.171 4.167 4.340 -0.002 0.000 0.209 47 L C 2.611 179.170 176.870 -0.519 0.000 1.094 47 L CA 1.639 56.119 54.840 -0.600 0.000 0.763 47 L CB -0.354 40.917 42.059 -1.313 0.000 0.908 47 L HN 0.621 nan 8.230 nan 0.000 0.437 48 E N 0.570 120.653 120.200 -0.196 0.000 2.106 48 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 48 E C 2.092 178.731 176.600 0.066 0.000 0.984 48 E CA 0.994 57.465 56.400 0.118 0.000 0.806 48 E CB 0.196 30.032 29.700 0.226 0.000 0.750 48 E HN 0.384 nan 8.360 nan 0.000 0.458 49 K N 0.371 120.789 120.400 0.030 0.000 2.057 49 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 49 K C 2.215 178.839 176.600 0.039 0.000 1.049 49 K CA 1.514 57.825 56.287 0.041 0.000 0.931 49 K CB -0.144 32.375 32.500 0.032 0.000 0.714 49 K HN 0.234 nan 8.250 nan 0.000 0.440 50 I N 1.094 121.651 120.570 -0.022 0.000 2.163 50 I HA -0.299 3.869 4.170 -0.002 0.000 0.243 50 I C 2.665 178.817 176.117 0.057 0.000 1.085 50 I CA 1.392 62.682 61.300 -0.017 0.000 1.347 50 I CB -0.356 37.570 38.000 -0.124 0.000 1.044 50 I HN 0.318 nan 8.210 nan 0.000 0.408 51 E N 1.727 121.950 120.200 0.037 0.000 2.058 51 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 51 E C 2.171 178.825 176.600 0.089 0.000 0.997 51 E CA 1.504 57.959 56.400 0.091 0.000 0.801 51 E CB 0.057 29.863 29.700 0.177 0.000 0.746 51 E HN 0.386 nan 8.360 nan 0.000 0.450 52 K N -0.726 119.730 120.400 0.094 0.000 2.097 52 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 52 K C 2.235 178.879 176.600 0.074 0.000 1.049 52 K CA 1.482 57.815 56.287 0.076 0.000 0.933 52 K CB -0.340 32.206 32.500 0.077 0.000 0.717 52 K HN 0.300 nan 8.250 nan 0.000 0.442 53 H N 1.175 120.251 119.070 0.011 0.000 2.319 53 H HA -0.073 4.482 4.556 -0.002 0.000 0.299 53 H C 1.795 177.125 175.328 0.004 0.000 1.092 53 H CA 1.670 57.721 56.048 0.005 0.000 1.302 53 H CB -0.187 29.573 29.762 -0.004 0.000 1.373 53 H HN 0.035 nan 8.280 nan 0.000 0.497 54 L N 0.030 121.241 121.223 -0.020 0.000 2.191 54 L HA -0.111 4.227 4.340 -0.002 0.000 0.212 54 L C 2.078 178.900 176.870 -0.080 0.000 1.103 54 L CA 1.312 56.110 54.840 -0.070 0.000 0.769 54 L CB -0.211 41.867 42.059 0.031 0.000 0.908 54 L HN 0.273 nan 8.230 nan 0.000 0.438 55 K N -0.016 120.358 120.400 -0.043 0.000 2.444 55 K HA 0.124 4.443 4.320 -0.002 0.000 0.193 55 K C 1.084 177.654 176.600 -0.050 0.000 1.024 55 K CA 0.527 56.796 56.287 -0.030 0.000 1.077 55 K CB 0.229 32.730 32.500 0.002 0.000 0.833 55 K HN 0.347 nan 8.250 nan 0.000 0.517 56 G N 2.045 110.786 108.800 -0.097 0.000 2.198 56 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.257 56 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.257 56 G C 0.318 175.191 174.900 -0.045 0.000 1.042 56 G CA 0.530 45.574 45.100 -0.094 0.000 0.791 56 G HN 0.476 nan 8.290 nan 0.000 0.502 57 E N -0.968 119.218 120.200 -0.023 0.000 2.340 57 E HA 0.338 4.687 4.350 -0.002 0.000 0.198 57 E C 1.429 178.040 176.600 0.019 0.000 0.961 57 E CA 0.882 57.284 56.400 0.003 0.000 0.905 57 E CB 0.468 30.177 29.700 0.015 0.000 0.884 57 E HN 0.886 nan 8.360 nan 0.000 0.491 58 I N -2.510 118.080 120.570 0.033 0.000 3.191 58 I HA 0.379 4.548 4.170 -0.002 0.000 0.313 58 I C -1.197 174.973 176.117 0.089 0.000 1.193 58 I CA -1.299 60.035 61.300 0.055 0.000 0.968 58 I CB 1.932 39.971 38.000 0.065 0.000 1.262 58 I HN -0.337 nan 8.210 nan 0.000 0.456 59 Q N 3.906 123.757 119.800 0.084 0.000 2.257 59 Q HA 0.611 4.949 4.340 -0.002 0.000 0.255 59 Q C -0.646 175.409 176.000 0.093 0.000 0.920 59 Q CA -0.418 55.450 55.803 0.107 0.000 0.927 59 Q CB 2.393 31.171 28.738 0.066 0.000 1.229 59 Q HN 0.745 nan 8.270 nan 0.000 0.433 60 I N -1.870 118.755 120.570 0.091 0.000 2.785 60 I HA 0.480 4.649 4.170 -0.002 0.000 0.302 60 I C -0.408 175.684 176.117 -0.041 0.000 1.069 60 I CA -1.069 60.229 61.300 -0.003 0.000 1.045 60 I CB 2.312 40.271 38.000 -0.069 0.000 1.236 60 I HN 0.214 nan 8.210 nan 0.000 0.429 61 D N 4.416 124.797 120.400 -0.032 0.000 2.393 61 D HA 0.194 4.833 4.640 -0.002 0.000 0.232 61 D C 0.979 177.244 176.300 -0.058 0.000 1.192 61 D CA -0.206 53.774 54.000 -0.033 0.000 0.882 61 D CB 1.650 42.444 40.800 -0.009 0.000 1.038 61 D HN 0.492 nan 8.370 nan 0.000 0.499 62 V N 5.276 125.134 119.914 -0.094 0.000 2.282 62 V HA -0.267 3.851 4.120 -0.002 0.000 0.249 62 V C 2.646 178.710 176.094 -0.050 0.000 1.057 62 V CA 2.184 64.416 62.300 -0.113 0.000 1.032 62 V CB -0.537 31.209 31.823 -0.127 0.000 0.645 62 V HN 0.599 nan 8.190 nan 0.000 0.447 63 R N 0.180 120.665 120.500 -0.025 0.000 2.083 63 R HA -0.191 4.148 4.340 -0.002 0.000 0.237 63 R C 2.302 178.613 176.300 0.018 0.000 1.137 63 R CA 1.891 57.992 56.100 0.002 0.000 0.951 63 R CB -0.548 29.754 30.300 0.004 0.000 0.851 63 R HN 0.474 nan 8.270 nan 0.000 0.434 64 A N 0.244 123.071 122.820 0.012 0.000 1.883 64 A HA -0.121 4.197 4.320 -0.002 0.000 0.217 64 A C 2.303 179.913 177.584 0.044 0.000 1.186 64 A CA 1.814 53.866 52.037 0.025 0.000 0.624 64 A CB -0.663 18.346 19.000 0.015 0.000 0.822 64 A HN 0.251 nan 8.150 nan 0.000 0.444 65 V N -0.232 119.699 119.914 0.028 0.000 2.427 65 V HA -0.290 3.828 4.120 -0.002 0.000 0.248 65 V C 2.612 178.764 176.094 0.098 0.000 1.051 65 V CA 2.180 64.509 62.300 0.048 0.000 1.048 65 V CB -0.730 31.093 31.823 0.001 0.000 0.666 65 V HN 0.562 nan 8.190 nan 0.000 0.456 66 M N -0.841 118.803 119.600 0.074 0.000 2.229 66 M HA -0.132 4.346 4.480 -0.002 0.000 0.264 66 M C 2.418 178.833 176.300 0.191 0.000 1.063 66 M CA 1.644 57.025 55.300 0.134 0.000 1.114 66 M CB -0.388 32.253 32.600 0.067 0.000 1.387 66 M HN 0.184 nan 8.290 nan 0.000 0.420 67 R N 0.383 120.964 120.500 0.134 0.000 2.081 67 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 67 R C 1.684 178.096 176.300 0.186 0.000 1.131 67 R CA 1.427 57.611 56.100 0.140 0.000 0.960 67 R CB -0.369 29.984 30.300 0.089 0.000 0.856 67 R HN 0.347 nan 8.270 nan 0.000 0.436 68 D N 0.112 120.619 120.400 0.180 0.000 2.117 68 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 68 D C 1.551 178.013 176.300 0.269 0.000 0.987 68 D CA 1.045 55.175 54.000 0.216 0.000 0.829 68 D CB -0.316 40.587 40.800 0.173 0.000 0.961 68 D HN 0.126 nan 8.370 nan 0.000 0.460 69 F N 1.280 121.308 119.950 0.130 0.000 2.102 69 F HA -0.239 4.286 4.527 -0.003 0.000 0.298 69 F C 2.558 178.453 175.800 0.158 0.000 1.105 69 F CA 1.739 59.813 58.000 0.123 0.000 1.239 69 F CB -0.228 38.804 39.000 0.054 0.000 0.991 69 F HN -0.118 nan 8.300 nan 0.000 0.474 70 S N 0.094 115.842 115.700 0.080 0.000 2.353 70 S HA -0.311 4.157 4.470 -0.002 0.000 0.222 70 S C 2.088 176.699 174.600 0.018 0.000 1.035 70 S CA 1.768 59.973 58.200 0.008 0.000 1.025 70 S CB -1.099 62.188 63.200 0.145 0.000 0.902 70 S HN 0.524 nan 8.310 nan 0.000 0.440 71 F N 2.842 122.803 119.950 0.018 0.000 2.102 71 F HA -0.055 4.470 4.527 -0.003 0.000 0.298 71 F C 2.251 178.067 175.800 0.027 0.000 1.105 71 F CA 2.056 60.104 58.000 0.079 0.000 1.239 71 F CB -0.581 38.505 39.000 0.144 0.000 0.991 71 F HN 0.280 nan 8.300 nan 0.000 0.474 72 N N -0.749 117.978 118.700 0.045 0.000 2.171 72 N HA -0.214 4.524 4.740 -0.002 0.000 0.184 72 N C 1.875 177.216 175.510 -0.281 0.000 1.021 72 N CA 1.402 54.416 53.050 -0.060 0.000 0.854 72 N CB -0.884 37.716 38.487 0.188 0.000 0.994 72 N HN 0.433 nan 8.380 nan 0.000 0.426 73 Y N 2.143 122.115 120.300 -0.547 0.000 2.128 73 Y HA -0.205 4.344 4.550 -0.003 0.000 0.284 73 Y C 2.416 178.011 175.900 -0.510 0.000 1.154 73 Y CA 1.831 59.524 58.100 -0.679 0.000 1.149 73 Y CB -0.407 37.354 38.460 -1.165 0.000 0.976 73 Y HN 0.059 nan 8.280 nan 0.000 0.505 74 A N 0.169 122.759 122.820 -0.383 0.000 1.877 74 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 74 A C 2.502 179.628 177.584 -0.763 0.000 1.186 74 A CA 1.820 53.595 52.037 -0.436 0.000 0.620 74 A CB -1.774 17.089 19.000 -0.227 0.000 0.822 74 A HN 0.610 nan 8.150 nan 0.000 0.443 75 G N -1.190 106.967 108.800 -1.072 0.000 2.440 75 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.218 75 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.218 75 G C 1.535 175.921 174.900 -0.856 0.000 1.154 75 G CA 1.617 45.640 45.100 -1.796 0.000 0.767 75 G HN 0.747 nan 8.290 nan 0.000 0.552 76 H N 0.456 119.136 119.070 -0.651 0.000 2.299 76 H HA 0.091 4.645 4.556 -0.002 0.000 0.302 76 H C 2.341 177.420 175.328 -0.416 0.000 1.078 76 H CA 1.516 57.373 56.048 -0.319 0.000 1.323 76 H CB -0.433 29.138 29.762 -0.319 0.000 1.381 76 H HN 0.271 nan 8.280 nan 0.000 0.498 77 I N -0.482 119.584 120.570 -0.840 0.000 2.286 77 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 77 I C 1.591 177.325 176.117 -0.640 0.000 1.115 77 I CA 1.038 61.875 61.300 -0.770 0.000 1.392 77 I CB -0.030 37.533 38.000 -0.728 0.000 1.065 77 I HN 0.292 nan 8.210 nan 0.000 0.418 78 M N -0.353 118.776 119.600 -0.785 0.000 2.132 78 M HA -0.212 4.266 4.480 -0.002 0.000 0.263 78 M C 2.226 177.958 176.300 -0.946 0.000 1.065 78 M CA 1.869 56.529 55.300 -1.066 0.000 1.122 78 M CB -1.764 29.783 32.600 -1.756 0.000 1.365 78 M HN 0.322 nan 8.290 nan 0.000 0.411 79 H N -0.441 118.168 119.070 -0.769 0.000 2.423 79 H HA -0.023 4.531 4.556 -0.002 0.000 0.297 79 H C 2.082 176.992 175.328 -0.697 0.000 1.075 79 H CA 1.831 57.389 56.048 -0.817 0.000 1.342 79 H CB -0.469 28.644 29.762 -1.082 0.000 1.395 79 H HN 0.304 nan 8.280 nan 0.000 0.530 80 T N 0.403 114.775 114.554 -0.304 0.000 2.759 80 T HA -0.118 4.231 4.350 -0.002 0.000 0.269 80 T C 2.023 176.677 174.700 -0.077 0.000 1.042 80 T CA 1.357 63.430 62.100 -0.045 0.000 1.140 80 T CB -0.172 68.589 68.868 -0.178 0.000 0.864 80 T HN 0.278 nan 8.240 nan 0.000 0.455 81 I N -0.101 120.354 120.570 -0.191 0.000 2.333 81 I HA -0.025 4.143 4.170 -0.002 0.000 0.246 81 I C 2.078 178.177 176.117 -0.030 0.000 1.106 81 I CA 0.764 61.998 61.300 -0.109 0.000 1.411 81 I CB -0.380 37.526 38.000 -0.156 0.000 1.082 81 I HN 0.111 nan 8.210 nan 0.000 0.420 82 F N 1.463 121.230 119.950 -0.306 0.000 2.091 82 F HA -0.264 4.262 4.527 -0.002 0.000 0.299 82 F C 2.072 177.858 175.800 -0.023 0.000 1.103 82 F CA 1.531 59.401 58.000 -0.217 0.000 1.228 82 F CB -0.684 38.047 39.000 -0.449 0.000 0.984 82 F HN 0.044 nan 8.300 nan 0.000 0.477 83 W N 1.178 122.504 121.300 0.042 0.000 2.354 83 W HA -0.119 4.540 4.660 -0.002 0.000 0.315 83 W C -0.253 176.252 176.519 -0.023 0.000 1.206 83 W CA 0.802 58.114 57.345 -0.055 0.000 1.290 83 W CB -2.224 27.210 29.460 -0.042 0.000 1.152 83 W HN 0.017 nan 8.180 nan 0.000 0.489 84 P HA -0.088 nan 4.420 nan 0.000 0.233 84 P C 0.289 177.621 177.300 0.054 0.000 1.167 84 P CA 1.311 64.479 63.100 0.113 0.000 0.770 84 P CB -0.301 31.440 31.700 0.068 0.000 0.837 85 N N -0.905 117.806 118.700 0.019 0.000 2.519 85 N HA -0.002 4.737 4.740 -0.002 0.000 0.186 85 N C 0.817 176.235 175.510 -0.154 0.000 1.062 85 N CA 0.440 53.458 53.050 -0.052 0.000 0.910 85 N CB -0.168 38.342 38.487 0.038 0.000 0.958 85 N HN 0.247 nan 8.380 nan 0.000 0.445 86 M N -0.209 119.343 119.600 -0.079 0.000 2.724 86 M HA 0.628 5.106 4.480 -0.002 0.000 0.310 86 M C -0.989 175.278 176.300 -0.054 0.000 1.217 86 M CA -0.707 54.496 55.300 -0.161 0.000 0.894 86 M CB 2.499 35.001 32.600 -0.164 0.000 1.719 86 M HN -0.189 nan 8.290 nan 0.000 0.479 87 A N 1.157 123.850 122.820 -0.211 0.000 2.604 87 A HA 0.823 5.141 4.320 -0.002 0.000 0.295 87 A C -2.975 174.452 177.584 -0.262 0.000 1.067 87 A CA -1.464 50.465 52.037 -0.180 0.000 0.683 87 A CB 1.157 20.117 19.000 -0.068 0.000 1.281 87 A HN 0.426 nan 8.150 nan 0.000 0.407 88 P HA 0.231 nan 4.420 nan 0.000 0.265 88 P C -2.507 174.753 177.300 -0.066 0.000 1.187 88 P CA -0.309 62.701 63.100 -0.150 0.000 0.766 88 P CB -0.338 31.311 31.700 -0.084 0.000 0.820 89 P HA 0.045 nan 4.420 nan 0.000 0.264 89 P C 1.049 178.365 177.300 0.027 0.000 1.183 89 P CA 1.263 64.386 63.100 0.038 0.000 0.763 89 P CB 0.162 31.985 31.700 0.205 0.000 0.807 90 G N 2.885 111.693 108.800 0.014 0.000 3.141 90 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.205 90 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.205 90 G C 1.241 176.143 174.900 0.003 0.000 1.924 90 G CA 0.301 45.408 45.100 0.012 0.000 1.573 90 G HN 0.570 nan 8.290 nan 0.000 0.591 91 K N 1.821 122.219 120.400 -0.004 0.000 2.148 91 K HA 0.196 4.514 4.320 -0.002 0.000 0.204 91 K C 1.445 178.033 176.600 -0.019 0.000 1.050 91 K CA 1.316 57.601 56.287 -0.004 0.000 0.942 91 K CB -0.484 32.015 32.500 -0.002 0.000 0.724 91 K HN 0.629 nan 8.250 nan 0.000 0.446 92 G N -0.216 108.551 108.800 -0.056 0.000 2.425 92 G HA2 0.494 4.453 3.960 -0.002 0.000 0.302 92 G HA3 0.494 4.453 3.960 -0.002 0.000 0.302 92 G C -0.185 174.664 174.900 -0.084 0.000 1.159 92 G CA -0.034 44.997 45.100 -0.114 0.000 0.865 92 G HN 0.524 nan 8.290 nan 0.000 0.515 93 G N -0.726 108.016 108.800 -0.096 0.000 2.627 93 G HA2 0.510 4.469 3.960 -0.002 0.000 0.214 93 G HA3 0.510 4.469 3.960 -0.002 0.000 0.214 93 G C 0.810 175.796 174.900 0.143 0.000 1.331 93 G CA 0.494 45.589 45.100 -0.009 0.000 0.891 93 G HN 2.845 nan 8.290 nan 0.000 0.539 94 G N -2.283 106.571 108.800 0.089 0.000 2.553 94 G HA2 0.345 4.303 3.960 -0.002 0.000 0.242 94 G HA3 0.345 4.303 3.960 -0.002 0.000 0.242 94 G C 0.080 174.897 174.900 -0.139 0.000 1.277 94 G CA 0.831 45.929 45.100 -0.003 0.000 0.910 94 G HN 2.256 nan 8.290 nan 0.000 0.576 95 T N 3.399 117.718 114.554 -0.392 0.000 2.879 95 T HA 0.662 5.011 4.350 -0.002 0.000 0.290 95 T C -2.216 171.959 174.700 -0.875 0.000 0.993 95 T CA -0.175 61.384 62.100 -0.901 0.000 0.975 95 T CB 2.208 70.606 68.868 -0.782 0.000 0.981 95 T HN 0.717 nan 8.240 nan 0.000 0.439 96 P HA 0.429 nan 4.420 nan 0.000 0.272 96 P C 0.081 177.084 177.300 -0.495 0.000 1.223 96 P CA -0.164 62.386 63.100 -0.917 0.000 0.784 96 P CB 0.854 31.814 31.700 -1.234 0.000 0.923 97 G N -0.820 107.813 108.800 -0.278 0.000 3.212 97 G HA2 0.619 4.578 3.960 -0.002 0.000 0.188 97 G HA3 0.619 4.578 3.960 -0.002 0.000 0.188 97 G C 0.173 175.003 174.900 -0.116 0.000 1.254 97 G CA -0.198 44.795 45.100 -0.178 0.000 0.957 97 G HN 0.793 nan 8.290 nan 0.000 0.596 98 G N -0.413 108.343 108.800 -0.073 0.000 2.578 98 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.275 98 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.275 98 G C 1.199 176.078 174.900 -0.034 0.000 1.271 98 G CA 0.687 45.762 45.100 -0.041 0.000 0.941 98 G HN 0.680 nan 8.290 nan 0.000 0.564 99 R N -0.451 120.041 120.500 -0.012 0.000 2.092 99 R HA 0.014 4.352 4.340 -0.002 0.000 0.231 99 R C 2.870 179.176 176.300 0.010 0.000 1.119 99 R CA 1.529 57.630 56.100 0.003 0.000 0.970 99 R CB -1.330 28.977 30.300 0.012 0.000 0.864 99 R HN 0.429 nan 8.270 nan 0.000 0.440 100 V N 1.592 121.511 119.914 0.008 0.000 2.287 100 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 100 V C 2.583 178.633 176.094 -0.073 0.000 1.053 100 V CA 2.046 64.349 62.300 0.004 0.000 1.027 100 V CB -0.935 30.917 31.823 0.049 0.000 0.646 100 V HN 0.333 nan 8.190 nan 0.000 0.447 101 A N -0.123 122.623 122.820 -0.125 0.000 1.933 101 A HA -0.309 4.010 4.320 -0.002 0.000 0.218 101 A C 2.039 179.587 177.584 -0.060 0.000 1.175 101 A CA 2.241 54.194 52.037 -0.139 0.000 0.628 101 A CB -0.719 18.179 19.000 -0.171 0.000 0.814 101 A HN 0.619 nan 8.150 nan 0.000 0.444 102 D N -0.194 120.184 120.400 -0.037 0.000 2.097 102 D HA -0.122 4.517 4.640 -0.002 0.000 0.195 102 D C 1.836 178.137 176.300 0.002 0.000 0.989 102 D CA 1.342 55.334 54.000 -0.014 0.000 0.827 102 D CB -0.197 40.599 40.800 -0.007 0.000 0.966 102 D HN 0.410 nan 8.370 nan 0.000 0.456 103 L N -0.011 121.223 121.223 0.019 0.000 2.093 103 L HA -0.065 4.273 4.340 -0.002 0.000 0.208 103 L C 2.548 179.441 176.870 0.039 0.000 1.085 103 L CA 0.489 55.347 54.840 0.029 0.000 0.755 103 L CB -0.303 41.805 42.059 0.082 0.000 0.904 103 L HN 0.159 nan 8.230 nan 0.000 0.435 104 I N -0.075 120.540 120.570 0.074 0.000 2.286 104 I HA -0.290 3.878 4.170 -0.002 0.000 0.248 104 I C 2.601 178.820 176.117 0.170 0.000 1.115 104 I CA 1.117 62.532 61.300 0.192 0.000 1.392 104 I CB -0.089 37.897 38.000 -0.023 0.000 1.065 104 I HN 0.260 nan 8.210 nan 0.000 0.418 105 E N 1.528 121.769 120.200 0.069 0.000 2.051 105 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 105 E C 2.029 178.641 176.600 0.020 0.000 0.991 105 E CA 1.670 58.100 56.400 0.049 0.000 0.799 105 E CB -0.017 29.694 29.700 0.017 0.000 0.748 105 E HN 0.294 nan 8.360 nan 0.000 0.449 106 K N -0.554 119.837 120.400 -0.015 0.000 2.296 106 K HA -0.016 4.303 4.320 -0.002 0.000 0.200 106 K C 2.202 178.737 176.600 -0.108 0.000 1.048 106 K CA 1.116 57.374 56.287 -0.048 0.000 0.966 106 K CB 0.109 32.582 32.500 -0.046 0.000 0.754 106 K HN 0.208 nan 8.250 nan 0.000 0.466 107 Q N -1.215 118.463 119.800 -0.203 0.000 2.462 107 Q HA 0.112 4.451 4.340 -0.002 0.000 0.224 107 Q C 0.885 176.592 176.000 -0.487 0.000 0.911 107 Q CA 0.529 56.056 55.803 -0.460 0.000 0.925 107 Q CB 0.464 28.707 28.738 -0.825 0.000 1.063 107 Q HN 0.213 nan 8.270 nan 0.000 0.572 108 F N -0.503 119.494 119.950 0.078 0.000 2.678 108 F HA 0.358 4.883 4.527 -0.003 0.000 0.305 108 F C 1.141 176.983 175.800 0.069 0.000 1.090 108 F CA 0.390 58.452 58.000 0.103 0.000 1.272 108 F CB 0.911 40.032 39.000 0.201 0.000 1.060 108 F HN 0.106 nan 8.300 nan 0.000 0.576 109 G N 0.518 109.410 108.800 0.152 0.000 2.176 109 G HA2 0.172 4.131 3.960 -0.002 0.000 0.252 109 G HA3 0.172 4.131 3.960 -0.002 0.000 0.252 109 G C 0.569 175.537 174.900 0.113 0.000 1.024 109 G CA 0.224 45.384 45.100 0.101 0.000 0.755 109 G HN 1.177 nan 8.290 nan 0.000 0.507 110 G N -2.546 106.344 108.800 0.150 0.000 2.497 110 G HA2 0.251 4.209 3.960 -0.002 0.000 0.686 110 G HA3 0.251 4.209 3.960 -0.002 0.000 0.686 110 G C 0.260 175.272 174.900 0.185 0.000 1.288 110 G CA 0.079 45.262 45.100 0.139 0.000 0.899 110 G HN 1.413 nan 8.290 nan 0.000 0.608 111 F N 0.710 120.672 119.950 0.020 0.000 2.134 111 F HA 0.016 4.542 4.527 -0.002 0.000 0.299 111 F C 2.517 178.347 175.800 0.051 0.000 1.097 111 F CA 2.581 60.593 58.000 0.020 0.000 1.264 111 F CB 0.163 39.095 39.000 -0.113 0.000 1.001 111 F HN 0.494 nan 8.300 nan 0.000 0.479 112 E N 0.638 120.815 120.200 -0.038 0.000 2.106 112 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 112 E C 2.179 178.661 176.600 -0.196 0.000 0.984 112 E CA 1.142 57.440 56.400 -0.170 0.000 0.806 112 E CB -0.360 29.317 29.700 -0.038 0.000 0.750 112 E HN 0.491 nan 8.360 nan 0.000 0.458 113 K N 0.119 120.480 120.400 -0.065 0.000 2.057 113 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 113 K C 2.127 178.688 176.600 -0.065 0.000 1.050 113 K CA 1.139 57.411 56.287 -0.025 0.000 0.935 113 K CB -0.347 32.197 32.500 0.073 0.000 0.715 113 K HN 0.074 nan 8.250 nan 0.000 0.439 114 F N 2.581 122.415 119.950 -0.194 0.000 2.069 114 F HA -0.246 4.280 4.527 -0.003 0.000 0.298 114 F C 2.244 177.818 175.800 -0.377 0.000 1.113 114 F CA 1.695 59.474 58.000 -0.368 0.000 1.214 114 F CB -0.200 38.577 39.000 -0.372 0.000 0.978 114 F HN -0.170 nan 8.300 nan 0.000 0.474 115 K N 0.543 120.397 120.400 -0.911 0.000 2.063 115 K HA -0.168 4.150 4.320 -0.002 0.000 0.208 115 K C 2.212 178.476 176.600 -0.560 0.000 1.048 115 K CA 1.334 56.954 56.287 -1.111 0.000 0.928 115 K CB -0.525 31.123 32.500 -1.420 0.000 0.713 115 K HN 0.387 nan 8.250 nan 0.000 0.442 116 A N 1.110 123.694 122.820 -0.393 0.000 1.902 116 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 116 A C 2.025 179.519 177.584 -0.150 0.000 1.181 116 A CA 1.282 53.195 52.037 -0.207 0.000 0.623 116 A CB -0.539 18.371 19.000 -0.150 0.000 0.818 116 A HN 0.386 nan 8.150 nan 0.000 0.443 117 L N -1.772 119.335 121.223 -0.193 0.000 2.044 117 L HA 0.030 4.368 4.340 -0.002 0.000 0.205 117 L C 2.180 178.963 176.870 -0.146 0.000 1.075 117 L CA 1.977 56.731 54.840 -0.144 0.000 0.747 117 L CB -0.870 41.113 42.059 -0.127 0.000 0.903 117 L HN 0.421 nan 8.230 nan 0.000 0.435 118 F N -0.250 119.465 119.950 -0.392 0.000 2.095 118 F HA -0.254 4.272 4.527 -0.002 0.000 0.298 118 F C 2.495 178.245 175.800 -0.083 0.000 1.104 118 F CA 1.933 59.773 58.000 -0.267 0.000 1.232 118 F CB -0.282 38.474 39.000 -0.406 0.000 0.987 118 F HN 0.096 nan 8.300 nan 0.000 0.475 119 S N 0.293 116.136 115.700 0.237 0.000 2.368 119 S HA -0.199 4.269 4.470 -0.002 0.000 0.225 119 S C 2.270 176.849 174.600 -0.037 0.000 1.030 119 S CA 1.040 59.353 58.200 0.188 0.000 0.999 119 S CB -0.826 62.527 63.200 0.254 0.000 0.844 119 S HN 0.536 nan 8.310 nan 0.000 0.459 120 A N 1.681 124.459 122.820 -0.069 0.000 1.877 120 A HA 0.106 4.425 4.320 -0.002 0.000 0.216 120 A C 2.388 179.888 177.584 -0.141 0.000 1.186 120 A CA 1.728 53.709 52.037 -0.094 0.000 0.620 120 A CB -1.203 17.751 19.000 -0.077 0.000 0.822 120 A HN 0.514 nan 8.150 nan 0.000 0.443 121 A N -0.082 122.622 122.820 -0.194 0.000 1.883 121 A HA 0.084 4.402 4.320 -0.002 0.000 0.217 121 A C 2.525 179.934 177.584 -0.291 0.000 1.186 121 A CA 2.420 54.312 52.037 -0.243 0.000 0.624 121 A CB -1.086 17.729 19.000 -0.308 0.000 0.822 121 A HN 1.096 nan 8.150 nan 0.000 0.444 122 A N -0.439 122.149 122.820 -0.387 0.000 1.873 122 A HA -0.144 4.175 4.320 -0.002 0.000 0.215 122 A C 2.117 179.550 177.584 -0.251 0.000 1.186 122 A CA 1.797 53.608 52.037 -0.376 0.000 0.616 122 A CB -0.428 18.293 19.000 -0.465 0.000 0.823 122 A HN 0.538 nan 8.150 nan 0.000 0.442 123 K N -0.576 119.705 120.400 -0.198 0.000 2.148 123 K HA -0.089 4.230 4.320 -0.002 0.000 0.204 123 K C 1.668 178.187 176.600 -0.136 0.000 1.050 123 K CA 1.636 57.829 56.287 -0.158 0.000 0.942 123 K CB -0.211 32.218 32.500 -0.118 0.000 0.724 123 K HN 0.701 nan 8.250 nan 0.000 0.446 124 T N -1.739 112.736 114.554 -0.132 0.000 3.122 124 T HA 0.152 4.501 4.350 -0.002 0.000 0.250 124 T C 0.506 175.138 174.700 -0.113 0.000 1.067 124 T CA -0.493 61.542 62.100 -0.108 0.000 0.966 124 T CB -0.114 68.700 68.868 -0.090 0.000 1.002 124 T HN -0.243 nan 8.240 nan 0.000 0.542 125 V N 2.484 122.315 119.914 -0.138 0.000 2.584 125 V HA 0.047 4.166 4.120 -0.002 0.000 0.303 125 V C 0.709 176.725 176.094 -0.130 0.000 1.035 125 V CA 0.013 62.231 62.300 -0.138 0.000 1.172 125 V CB 0.173 31.896 31.823 -0.165 0.000 0.896 125 V HN 0.584 nan 8.190 nan 0.000 0.486 126 E N 4.363 124.492 120.200 -0.118 0.000 2.180 126 E HA 0.474 4.822 4.350 -0.002 0.000 0.283 126 E C 0.805 177.315 176.600 -0.151 0.000 1.061 126 E CA 0.659 56.991 56.400 -0.113 0.000 0.861 126 E CB 0.387 30.034 29.700 -0.089 0.000 1.056 126 E HN 0.972 nan 8.360 nan 0.000 0.407 127 G N 2.433 111.136 108.800 -0.162 0.000 2.512 127 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.254 127 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.254 127 G C -0.101 174.601 174.900 -0.329 0.000 1.199 127 G CA -0.221 44.741 45.100 -0.229 0.000 0.941 127 G HN 1.080 nan 8.290 nan 0.000 0.569 128 V N -1.012 118.578 119.914 -0.540 0.000 2.716 128 V HA 0.986 5.105 4.120 -0.002 0.000 0.304 128 V C 0.964 176.569 176.094 -0.814 0.000 1.053 128 V CA 0.934 62.698 62.300 -0.893 0.000 0.984 128 V CB 0.850 31.674 31.823 -1.664 0.000 1.021 128 V HN 2.838 nan 8.190 nan 0.000 0.467 129 G N 2.149 110.524 108.800 -0.708 0.000 2.452 129 G HA2 0.375 4.333 3.960 -0.002 0.000 0.224 129 G HA3 0.375 4.333 3.960 -0.002 0.000 0.224 129 G C -2.300 172.398 174.900 -0.338 0.000 1.208 129 G CA -0.462 44.493 45.100 -0.242 0.000 0.946 129 G HN 0.903 nan 8.290 nan 0.000 0.481 130 W N -0.225 121.022 121.300 -0.087 0.000 3.256 130 W HA 0.623 5.281 4.660 -0.003 0.000 0.324 130 W C 0.208 176.580 176.519 -0.245 0.000 1.196 130 W CA -0.207 57.041 57.345 -0.162 0.000 1.206 130 W CB 2.146 31.523 29.460 -0.138 0.000 1.385 130 W HN 0.914 nan 8.180 nan 0.000 0.522 131 G N 1.169 109.884 108.800 -0.142 0.000 2.338 131 G HA2 0.586 4.545 3.960 -0.002 0.000 0.298 131 G HA3 0.586 4.545 3.960 -0.002 0.000 0.298 131 G C -1.579 173.178 174.900 -0.238 0.000 1.140 131 G CA -0.475 44.369 45.100 -0.427 0.000 0.860 131 G HN 0.307 nan 8.290 nan 0.000 0.470 132 V N 3.376 123.201 119.914 -0.149 0.000 2.531 132 V HA 0.358 4.477 4.120 -0.002 0.000 0.301 132 V C -0.576 175.703 176.094 0.309 0.000 1.034 132 V CA -0.837 61.541 62.300 0.130 0.000 0.865 132 V CB 1.650 33.507 31.823 0.056 0.000 0.995 132 V HN 0.699 nan 8.190 nan 0.000 0.424 133 L N 5.188 126.738 121.223 0.546 0.000 2.265 133 L HA 0.888 5.227 4.340 -0.002 0.000 0.289 133 L C 0.183 177.251 176.870 0.331 0.000 1.033 133 L CA 0.159 55.298 54.840 0.499 0.000 0.814 133 L CB 0.796 43.205 42.059 0.583 0.000 1.203 133 L HN 0.796 nan 8.230 nan 0.000 0.423 134 A N 4.525 127.517 122.820 0.286 0.000 2.356 134 A HA 0.642 4.961 4.320 -0.002 0.000 0.323 134 A C -1.270 176.480 177.584 0.278 0.000 1.119 134 A CA -0.557 51.621 52.037 0.235 0.000 0.790 134 A CB 0.807 19.900 19.000 0.154 0.000 1.273 134 A HN 0.637 nan 8.150 nan 0.000 0.452 135 F N 1.590 121.612 119.950 0.119 0.000 2.411 135 F HA 0.446 4.972 4.527 -0.001 0.000 0.350 135 F C -0.075 175.772 175.800 0.078 0.000 1.114 135 F CA -0.453 57.609 58.000 0.103 0.000 1.135 135 F CB 1.038 40.094 39.000 0.093 0.000 1.120 135 F HN 0.562 nan 8.300 nan 0.000 0.495 136 D N 8.792 128.903 120.400 -0.481 0.000 2.347 136 D HA 0.274 4.913 4.640 -0.002 0.000 0.235 136 D C -1.860 174.169 176.300 -0.450 0.000 1.149 136 D CA -2.697 51.100 54.000 -0.338 0.000 0.850 136 D CB 1.611 42.263 40.800 -0.247 0.000 1.061 136 D HN 0.234 nan 8.370 nan 0.000 0.487 137 P HA -0.096 nan 4.420 nan 0.000 0.220 137 P C 1.563 178.860 177.300 -0.007 0.000 1.148 137 P CA 0.709 63.842 63.100 0.055 0.000 0.803 137 P CB 0.365 32.210 31.700 0.241 0.000 0.782 138 L N -0.488 120.686 121.223 -0.082 0.000 2.217 138 L HA -0.028 4.310 4.340 -0.002 0.000 0.211 138 L C 2.177 179.006 176.870 -0.068 0.000 1.107 138 L CA 2.036 56.842 54.840 -0.056 0.000 0.783 138 L CB -1.221 40.793 42.059 -0.074 0.000 0.919 138 L HN 0.152 nan 8.230 nan 0.000 0.442 139 T N -5.729 108.745 114.554 -0.134 0.000 3.003 139 T HA 0.140 4.488 4.350 -0.002 0.000 0.261 139 T C 0.568 175.165 174.700 -0.171 0.000 1.003 139 T CA -0.313 61.710 62.100 -0.128 0.000 0.917 139 T CB 0.281 69.071 68.868 -0.130 0.000 1.084 139 T HN 0.275 nan 8.240 nan 0.000 0.522 140 E N 1.293 121.308 120.200 -0.309 0.000 2.360 140 E HA -0.174 4.175 4.350 -0.002 0.000 0.238 140 E C -0.503 175.856 176.600 -0.403 0.000 1.186 140 E CA 0.650 56.815 56.400 -0.393 0.000 0.719 140 E CB -1.386 28.378 29.700 0.107 0.000 1.236 140 E HN 0.756 nan 8.360 nan 0.000 0.386 141 E N -0.327 119.542 120.200 -0.552 0.000 2.378 141 E HA 0.533 4.881 4.350 -0.002 0.000 0.265 141 E C -0.059 176.395 176.600 -0.243 0.000 0.932 141 E CA -1.025 55.213 56.400 -0.270 0.000 0.795 141 E CB 1.516 31.110 29.700 -0.178 0.000 1.296 141 E HN 0.014 nan 8.360 nan 0.000 0.438 142 L N 1.804 123.024 121.223 -0.005 0.000 2.397 142 L HA 0.373 4.712 4.340 -0.002 0.000 0.271 142 L C 0.221 177.211 176.870 0.201 0.000 1.148 142 L CA -0.275 54.675 54.840 0.184 0.000 0.825 142 L CB 0.189 42.484 42.059 0.394 0.000 1.117 142 L HN 0.226 nan 8.230 nan 0.000 0.456 143 R N 3.307 123.972 120.500 0.274 0.000 2.744 143 R HA 0.629 4.968 4.340 -0.002 0.000 0.279 143 R C -1.050 175.452 176.300 0.337 0.000 0.977 143 R CA -0.773 55.493 56.100 0.277 0.000 0.906 143 R CB 2.292 32.666 30.300 0.123 0.000 1.197 143 R HN 0.503 nan 8.270 nan 0.000 0.463 144 I N 3.868 124.629 120.570 0.318 0.000 2.441 144 I HA 0.528 4.696 4.170 -0.002 0.000 0.295 144 I C 0.096 176.274 176.117 0.102 0.000 0.994 144 I CA -0.781 60.650 61.300 0.217 0.000 1.144 144 I CB 1.538 39.641 38.000 0.171 0.000 1.314 144 I HN 0.433 nan 8.210 nan 0.000 0.445 145 L N 2.906 124.154 121.223 0.043 0.000 2.600 145 L HA 0.627 4.966 4.340 -0.002 0.000 0.257 145 L C -1.543 175.294 176.870 -0.056 0.000 1.048 145 L CA -0.958 53.881 54.840 -0.003 0.000 0.869 145 L CB 2.038 44.107 42.059 0.018 0.000 1.482 145 L HN 0.481 nan 8.230 nan 0.000 0.408 146 Q N 0.583 120.351 119.800 -0.052 0.000 2.257 146 Q HA 0.751 5.090 4.340 -0.002 0.000 0.262 146 Q C -1.330 174.669 176.000 -0.001 0.000 0.997 146 Q CA -1.025 54.746 55.803 -0.053 0.000 0.873 146 Q CB 3.011 31.707 28.738 -0.070 0.000 1.312 146 Q HN 0.519 nan 8.270 nan 0.000 0.450 147 V N 1.595 121.540 119.914 0.052 0.000 2.588 147 V HA 0.279 4.398 4.120 -0.002 0.000 0.304 147 V C -0.592 175.581 176.094 0.132 0.000 1.042 147 V CA -0.746 61.613 62.300 0.099 0.000 0.877 147 V CB 1.917 33.810 31.823 0.116 0.000 0.996 147 V HN 0.722 nan 8.190 nan 0.000 0.425 148 E N 3.323 123.568 120.200 0.075 0.000 2.248 148 E HA 0.498 4.847 4.350 -0.002 0.000 0.272 148 E C -0.071 176.579 176.600 0.083 0.000 1.008 148 E CA -0.590 55.817 56.400 0.012 0.000 0.856 148 E CB 1.485 31.160 29.700 -0.041 0.000 1.120 148 E HN 0.592 nan 8.360 nan 0.000 0.397 149 K N 0.363 120.747 120.400 -0.027 0.000 1.824 149 K HA -0.355 3.963 4.320 -0.002 0.000 0.120 149 K C 0.867 177.730 176.600 0.438 0.000 1.268 149 K CA 2.008 58.395 56.287 0.167 0.000 0.420 149 K CB -0.701 31.978 32.500 0.298 0.000 0.586 149 K HN 0.734 nan 8.250 nan 0.000 0.907 150 H N 0.474 119.838 119.070 0.491 0.000 3.046 150 H HA 0.120 4.674 4.556 -0.002 0.000 0.262 150 H C 0.411 175.749 175.328 0.018 0.000 1.044 150 H CA 0.330 56.483 56.048 0.176 0.000 1.209 150 H CB 0.321 29.929 29.762 -0.257 0.000 1.507 150 H HN 0.481 nan 8.280 nan 0.000 0.507 151 N N 0.250 119.074 118.700 0.207 0.000 2.471 151 N HA 0.079 4.818 4.740 -0.002 0.000 0.270 151 N C -1.329 174.251 175.510 0.118 0.000 1.490 151 N CA 0.032 53.161 53.050 0.132 0.000 0.850 151 N CB 0.126 38.708 38.487 0.158 0.000 1.411 151 N HN -0.083 nan 8.380 nan 0.000 0.488 152 V N 1.312 121.288 119.914 0.104 0.000 2.638 152 V HA 0.464 4.582 4.120 -0.002 0.000 0.306 152 V C 1.012 177.132 176.094 0.044 0.000 1.052 152 V CA -0.853 61.487 62.300 0.067 0.000 0.885 152 V CB 1.630 33.487 31.823 0.056 0.000 0.999 152 V HN 0.263 nan 8.190 nan 0.000 0.424 153 L N 0.903 122.142 121.223 0.026 0.000 4.808 153 L HA -0.166 4.172 4.340 -0.002 0.000 0.396 153 L C 0.714 177.591 176.870 0.011 0.000 0.811 153 L CA 0.621 55.469 54.840 0.013 0.000 2.140 153 L CB -1.103 40.959 42.059 0.006 0.000 1.363 153 L HN 0.692 nan 8.230 nan 0.000 0.611 154 M N 1.954 121.562 119.600 0.014 0.000 2.252 154 M HA 0.356 4.835 4.480 -0.002 0.000 0.333 154 M C 0.787 177.089 176.300 0.004 0.000 1.111 154 M CA 0.991 56.291 55.300 -0.000 0.000 1.140 154 M CB 0.724 33.315 32.600 -0.014 0.000 1.538 154 M HN 0.252 nan 8.290 nan 0.000 0.448 155 T N 2.080 116.632 114.554 -0.004 0.000 2.930 155 T HA 0.902 5.251 4.350 -0.002 0.000 0.290 155 T C -0.136 174.557 174.700 -0.011 0.000 1.052 155 T CA -0.697 61.397 62.100 -0.010 0.000 1.017 155 T CB 1.078 69.931 68.868 -0.024 0.000 1.137 155 T HN 0.951 nan 8.240 nan 0.000 0.511 156 A N 0.373 123.182 122.820 -0.018 0.000 2.429 156 A HA 0.591 4.909 4.320 -0.002 0.000 0.242 156 A C 1.661 179.171 177.584 -0.124 0.000 1.088 156 A CA 0.535 52.556 52.037 -0.028 0.000 0.784 156 A CB -1.244 17.744 19.000 -0.020 0.000 1.038 156 A HN 2.411 nan 8.150 nan 0.000 0.501 157 G N -0.541 108.155 108.800 -0.173 0.000 4.526 157 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 157 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 157 G C 0.390 175.251 174.900 -0.066 0.000 1.428 157 G CA 0.219 45.080 45.100 -0.399 0.000 0.928 157 G HN 1.171 nan 8.290 nan 0.000 0.639 158 L N 1.626 122.821 121.223 -0.046 0.000 2.578 158 L HA 0.320 4.658 4.340 -0.002 0.000 0.279 158 L C 0.457 177.381 176.870 0.091 0.000 1.227 158 L CA -0.094 54.765 54.840 0.031 0.000 0.900 158 L CB 0.622 42.692 42.059 0.019 0.000 1.144 158 L HN 0.176 nan 8.230 nan 0.000 0.496 159 V N 5.201 125.211 119.914 0.159 0.000 2.311 159 V HA 0.247 4.365 4.120 -0.002 0.000 0.275 159 V C -2.043 174.136 176.094 0.141 0.000 1.022 159 V CA -1.784 60.611 62.300 0.159 0.000 0.830 159 V CB 1.154 33.107 31.823 0.216 0.000 1.012 159 V HN 0.603 nan 8.190 nan 0.000 0.452 160 P HA 0.202 nan 4.420 nan 0.000 0.267 160 P C 0.782 178.132 177.300 0.083 0.000 1.209 160 P CA 0.115 63.256 63.100 0.068 0.000 0.763 160 P CB 0.553 32.233 31.700 -0.034 0.000 0.816 161 I N 1.027 121.680 120.570 0.138 0.000 3.939 161 I HA 0.370 4.539 4.170 -0.002 0.000 0.313 161 I C -0.106 176.081 176.117 0.117 0.000 1.274 161 I CA 0.294 61.666 61.300 0.121 0.000 1.301 161 I CB 0.382 38.471 38.000 0.148 0.000 1.105 161 I HN 0.072 nan 8.210 nan 0.000 0.427 162 L N 2.881 124.206 121.223 0.170 0.000 2.505 162 L HA 0.702 5.040 4.340 -0.002 0.000 0.266 162 L C -0.911 176.142 176.870 0.305 0.000 0.954 162 L CA -0.801 54.148 54.840 0.182 0.000 0.852 162 L CB 1.990 44.122 42.059 0.122 0.000 1.282 162 L HN 0.116 nan 8.230 nan 0.000 0.403 163 V N 3.043 123.152 119.914 0.326 0.000 2.876 163 V HA 0.701 4.820 4.120 -0.002 0.000 0.312 163 V C -1.020 175.310 176.094 0.392 0.000 1.085 163 V CA -0.698 61.809 62.300 0.345 0.000 0.945 163 V CB 1.935 33.836 31.823 0.130 0.000 1.017 163 V HN 0.849 nan 8.190 nan 0.000 0.428 164 I N 2.400 123.036 120.570 0.110 0.000 2.436 164 I HA 0.512 4.681 4.170 -0.002 0.000 0.289 164 I C -0.916 174.954 176.117 -0.412 0.000 1.010 164 I CA -0.295 60.775 61.300 -0.385 0.000 1.098 164 I CB 1.624 38.848 38.000 -1.293 0.000 1.266 164 I HN 0.932 nan 8.210 nan 0.000 0.434 165 D N 6.628 126.485 120.400 -0.905 0.000 2.339 165 D HA 0.134 4.772 4.640 -0.002 0.000 0.256 165 D C 0.536 176.485 176.300 -0.586 0.000 1.214 165 D CA -0.011 53.142 54.000 -1.412 0.000 0.877 165 D CB 1.294 41.020 40.800 -1.790 0.000 1.111 165 D HN 0.357 nan 8.370 nan 0.000 0.478 166 V N 1.626 121.241 119.914 -0.498 0.000 3.085 166 V HA 0.375 4.493 4.120 -0.002 0.000 0.345 166 V C 0.204 176.213 176.094 -0.141 0.000 1.397 166 V CA -1.050 61.168 62.300 -0.136 0.000 1.165 166 V CB -1.150 30.588 31.823 -0.141 0.000 1.153 166 V HN 0.263 nan 8.190 nan 0.000 0.495 167 W N 1.618 122.531 121.300 -0.646 0.000 2.209 167 W HA 0.272 4.931 4.660 -0.002 0.000 0.344 167 W C 1.629 177.669 176.519 -0.798 0.000 1.285 167 W CA 0.314 57.222 57.345 -0.728 0.000 1.267 167 W CB 0.325 29.119 29.460 -1.110 0.000 1.167 167 W HN 0.284 nan 8.180 nan 0.000 0.574 168 E N 0.471 120.352 120.200 -0.533 0.000 2.110 168 E HA -0.280 4.069 4.350 -0.002 0.000 0.193 168 E C 1.998 178.149 176.600 -0.747 0.000 0.988 168 E CA 1.648 57.561 56.400 -0.811 0.000 0.804 168 E CB -0.342 29.084 29.700 -0.455 0.000 0.745 168 E HN 0.651 nan 8.360 nan 0.000 0.458 169 H N -0.360 118.484 119.070 -0.377 0.000 2.518 169 H HA 0.079 4.634 4.556 -0.002 0.000 0.289 169 H C 1.790 176.829 175.328 -0.482 0.000 1.051 169 H CA 0.869 56.678 56.048 -0.399 0.000 1.280 169 H CB -0.051 29.367 29.762 -0.573 0.000 1.380 169 H HN 0.122 nan 8.280 nan 0.000 0.566 170 A N 0.908 123.398 122.820 -0.549 0.000 2.119 170 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 170 A C 1.536 178.946 177.584 -0.290 0.000 1.152 170 A CA 1.014 52.845 52.037 -0.343 0.000 0.708 170 A CB -0.531 18.300 19.000 -0.282 0.000 0.805 170 A HN 0.758 nan 8.150 nan 0.000 0.460 171 Y N -7.365 112.712 120.300 -0.372 0.000 2.449 171 Y HA 0.335 4.883 4.550 -0.003 0.000 0.278 171 Y C 1.633 177.543 175.900 0.017 0.000 1.066 171 Y CA -0.458 57.467 58.100 -0.291 0.000 1.166 171 Y CB -0.239 37.761 38.460 -0.765 0.000 1.346 171 Y HN 0.008 nan 8.280 nan 0.000 0.562 172 Y N 1.767 121.858 120.300 -0.348 0.000 2.207 172 Y HA -0.160 4.388 4.550 -0.003 0.000 0.287 172 Y C 2.065 177.966 175.900 0.001 0.000 1.156 172 Y CA 2.131 60.143 58.100 -0.147 0.000 1.182 172 Y CB -0.111 38.191 38.460 -0.263 0.000 0.979 172 Y HN 0.203 nan 8.280 nan 0.000 0.521 173 L N -0.390 120.918 121.223 0.143 0.000 2.131 173 L HA -0.258 4.080 4.340 -0.002 0.000 0.210 173 L C 2.443 179.331 176.870 0.030 0.000 1.092 173 L CA 1.791 56.690 54.840 0.098 0.000 0.759 173 L CB -0.362 41.748 42.059 0.086 0.000 0.903 173 L HN 0.342 nan 8.230 nan 0.000 0.435 174 Q N -1.123 118.689 119.800 0.020 0.000 2.274 174 Q HA -0.084 4.255 4.340 -0.002 0.000 0.198 174 Q C 1.605 177.465 176.000 -0.233 0.000 0.955 174 Q CA 0.754 56.477 55.803 -0.134 0.000 0.859 174 Q CB 0.145 28.769 28.738 -0.190 0.000 0.956 174 Q HN 0.436 nan 8.270 nan 0.000 0.516 175 Y N 0.854 121.180 120.300 0.044 0.000 2.457 175 Y HA 0.155 4.704 4.550 -0.002 0.000 0.263 175 Y C 0.446 176.280 175.900 -0.110 0.000 1.164 175 Y CA -0.341 57.774 58.100 0.025 0.000 1.274 175 Y CB 0.586 39.109 38.460 0.106 0.000 1.097 175 Y HN -0.020 nan 8.280 nan 0.000 0.523 176 K N 0.159 120.440 120.400 -0.199 0.000 1.939 176 K HA -0.330 3.988 4.320 -0.002 0.000 0.165 176 K C 0.924 177.015 176.600 -0.848 0.000 1.508 176 K CA 1.584 57.417 56.287 -0.757 0.000 0.525 176 K CB -1.630 30.650 32.500 -0.366 0.000 0.615 176 K HN 0.493 nan 8.250 nan 0.000 0.888 177 N N 2.266 120.667 118.700 -0.497 0.000 2.520 177 N HA -0.130 4.609 4.740 -0.002 0.000 0.185 177 N C 0.243 175.767 175.510 0.024 0.000 1.068 177 N CA 0.998 54.012 53.050 -0.060 0.000 0.911 177 N CB -0.225 38.293 38.487 0.051 0.000 0.961 177 N HN 0.395 nan 8.380 nan 0.000 0.446 178 D N 1.664 122.057 120.400 -0.012 0.000 2.688 178 D HA 0.050 4.689 4.640 -0.002 0.000 0.228 178 D C 1.245 177.452 176.300 -0.155 0.000 1.116 178 D CA -0.272 53.716 54.000 -0.021 0.000 1.023 178 D CB -0.025 40.806 40.800 0.052 0.000 1.100 178 D HN 0.193 nan 8.370 nan 0.000 0.487 179 R N 1.230 121.529 120.500 -0.336 0.000 2.105 179 R HA -0.126 4.213 4.340 -0.002 0.000 0.239 179 R C 1.890 177.971 176.300 -0.366 0.000 1.135 179 R CA 1.561 57.243 56.100 -0.698 0.000 0.967 179 R CB -0.256 29.667 30.300 -0.628 0.000 0.861 179 R HN 0.402 nan 8.270 nan 0.000 0.442 180 G N -0.372 108.304 108.800 -0.207 0.000 2.446 180 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.217 180 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.217 180 G C 1.398 176.231 174.900 -0.111 0.000 1.168 180 G CA 0.977 46.000 45.100 -0.129 0.000 0.771 180 G HN 0.432 nan 8.290 nan 0.000 0.551 181 S N -0.672 114.971 115.700 -0.094 0.000 2.382 181 S HA -0.162 4.307 4.470 -0.002 0.000 0.228 181 S C 2.103 176.527 174.600 -0.293 0.000 1.027 181 S CA 1.526 59.697 58.200 -0.049 0.000 0.991 181 S CB -0.454 62.826 63.200 0.134 0.000 0.823 181 S HN 0.536 nan 8.310 nan 0.000 0.469 182 Y N 2.199 122.020 120.300 -0.798 0.000 2.145 182 Y HA -0.096 4.452 4.550 -0.003 0.000 0.286 182 Y C 2.103 177.771 175.900 -0.388 0.000 1.145 182 Y CA 1.738 59.202 58.100 -1.061 0.000 1.148 182 Y CB -0.868 37.028 38.460 -0.940 0.000 0.981 182 Y HN 0.111 nan 8.280 nan 0.000 0.507 183 V N 1.040 120.632 119.914 -0.538 0.000 2.343 183 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 183 V C 2.448 178.504 176.094 -0.065 0.000 1.051 183 V CA 2.242 64.275 62.300 -0.446 0.000 1.036 183 V CB -0.630 31.038 31.823 -0.257 0.000 0.654 183 V HN 0.386 nan 8.190 nan 0.000 0.451 184 E N 0.258 120.492 120.200 0.056 0.000 2.051 184 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 184 E C 2.125 178.884 176.600 0.265 0.000 0.991 184 E CA 1.113 57.670 56.400 0.261 0.000 0.799 184 E CB -0.550 29.239 29.700 0.149 0.000 0.748 184 E HN 0.596 nan 8.360 nan 0.000 0.449 185 N N 0.063 118.843 118.700 0.133 0.000 2.188 185 N HA -0.158 4.580 4.740 -0.002 0.000 0.184 185 N C 1.643 177.188 175.510 0.059 0.000 1.018 185 N CA 0.751 53.916 53.050 0.191 0.000 0.858 185 N CB -0.358 38.374 38.487 0.409 0.000 0.989 185 N HN 0.272 nan 8.380 nan 0.000 0.426 186 W N 1.125 122.274 121.300 -0.252 0.000 2.331 186 W HA -0.175 4.484 4.660 -0.002 0.000 0.291 186 W C 1.347 177.675 176.519 -0.319 0.000 1.214 186 W CA 1.044 58.180 57.345 -0.349 0.000 1.228 186 W CB -0.691 28.387 29.460 -0.636 0.000 1.135 186 W HN 0.099 nan 8.180 nan 0.000 0.537 187 W N 0.866 122.071 121.300 -0.158 0.000 2.364 187 W HA -0.226 4.432 4.660 -0.003 0.000 0.281 187 W C 2.046 178.334 176.519 -0.384 0.000 1.219 187 W CA 1.195 58.363 57.345 -0.295 0.000 1.220 187 W CB -0.842 28.622 29.460 0.007 0.000 1.127 187 W HN -0.135 nan 8.180 nan 0.000 0.556 188 N N 0.095 118.619 118.700 -0.293 0.000 2.550 188 N HA -0.073 4.665 4.740 -0.002 0.000 0.186 188 N C 1.338 176.565 175.510 -0.472 0.000 1.110 188 N CA 1.545 54.297 53.050 -0.496 0.000 0.912 188 N CB 0.014 37.795 38.487 -1.175 0.000 0.968 188 N HN 0.263 nan 8.380 nan 0.000 0.448 189 V N -3.080 116.530 119.914 -0.506 0.000 3.346 189 V HA 0.282 4.401 4.120 -0.002 0.000 0.309 189 V C 0.543 176.302 176.094 -0.557 0.000 1.457 189 V CA -0.358 61.689 62.300 -0.422 0.000 1.069 189 V CB -0.059 31.590 31.823 -0.290 0.000 0.944 189 V HN -0.264 nan 8.190 nan 0.000 0.449 190 V N 3.242 122.708 119.914 -0.747 0.000 2.529 190 V HA 0.156 4.275 4.120 -0.002 0.000 0.292 190 V C 0.705 176.392 176.094 -0.679 0.000 1.028 190 V CA 0.496 62.237 62.300 -0.931 0.000 1.074 190 V CB 0.447 31.513 31.823 -1.260 0.000 0.958 190 V HN 0.635 nan 8.190 nan 0.000 0.481 191 N N 4.509 122.884 118.700 -0.541 0.000 2.719 191 N HA 0.139 4.878 4.740 -0.002 0.000 0.243 191 N C 0.503 175.845 175.510 -0.279 0.000 1.104 191 N CA -0.258 52.616 53.050 -0.294 0.000 0.981 191 N CB 0.093 38.492 38.487 -0.147 0.000 1.290 191 N HN 0.678 nan 8.380 nan 0.000 0.513 192 W N 1.123 122.387 121.300 -0.060 0.000 2.465 192 W HA -0.087 4.571 4.660 -0.003 0.000 0.268 192 W C 1.836 178.337 176.519 -0.031 0.000 1.242 192 W CA 0.156 57.477 57.345 -0.041 0.000 1.248 192 W CB 0.110 29.534 29.460 -0.060 0.000 1.118 192 W HN 0.499 nan 8.180 nan 0.000 0.587 193 D N 0.455 120.944 120.400 0.150 0.000 2.097 193 D HA -0.270 4.368 4.640 -0.002 0.000 0.195 193 D C 1.617 177.953 176.300 0.061 0.000 0.989 193 D CA 2.033 56.086 54.000 0.088 0.000 0.827 193 D CB -0.231 40.600 40.800 0.052 0.000 0.966 193 D HN 0.122 nan 8.370 nan 0.000 0.456 194 D N -1.100 119.317 120.400 0.028 0.000 2.117 194 D HA -0.136 4.502 4.640 -0.002 0.000 0.197 194 D C 2.060 178.377 176.300 0.028 0.000 0.987 194 D CA 1.466 55.474 54.000 0.014 0.000 0.829 194 D CB 0.077 40.871 40.800 -0.010 0.000 0.961 194 D HN 0.139 nan 8.370 nan 0.000 0.460 195 V N 0.239 120.175 119.914 0.037 0.000 2.343 195 V HA -0.202 3.916 4.120 -0.002 0.000 0.247 195 V C 2.387 178.553 176.094 0.121 0.000 1.051 195 V CA 2.008 64.362 62.300 0.089 0.000 1.036 195 V CB -0.737 31.171 31.823 0.142 0.000 0.654 195 V HN 0.257 nan 8.190 nan 0.000 0.451 196 E N 0.772 121.054 120.200 0.137 0.000 2.077 196 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 196 E C 2.141 178.766 176.600 0.041 0.000 0.989 196 E CA 1.626 58.081 56.400 0.091 0.000 0.800 196 E CB -0.233 29.517 29.700 0.083 0.000 0.746 196 E HN 0.557 nan 8.360 nan 0.000 0.452 197 K N -0.297 120.124 120.400 0.035 0.000 2.097 197 K HA -0.048 4.270 4.320 -0.002 0.000 0.205 197 K C 2.379 178.978 176.600 -0.002 0.000 1.050 197 K CA 1.204 57.499 56.287 0.012 0.000 0.938 197 K CB -0.069 32.440 32.500 0.014 0.000 0.718 197 K HN 0.041 nan 8.250 nan 0.000 0.442 198 R N 0.536 121.040 120.500 0.008 0.000 2.073 198 R HA -0.113 4.225 4.340 -0.002 0.000 0.234 198 R C 2.327 178.601 176.300 -0.044 0.000 1.134 198 R CA 1.058 57.155 56.100 -0.004 0.000 0.952 198 R CB -0.431 29.881 30.300 0.021 0.000 0.850 198 R HN 0.093 nan 8.270 nan 0.000 0.433 199 L N 2.028 123.234 121.223 -0.029 0.000 2.046 199 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 199 L C 2.215 178.978 176.870 -0.180 0.000 1.077 199 L CA 2.005 56.786 54.840 -0.099 0.000 0.747 199 L CB -0.538 41.522 42.059 0.001 0.000 0.896 199 L HN 0.260 nan 8.230 nan 0.000 0.432 200 E N -1.802 118.341 120.200 -0.095 0.000 2.110 200 E HA -0.258 4.090 4.350 -0.002 0.000 0.193 200 E C 1.897 178.427 176.600 -0.116 0.000 0.988 200 E CA 1.183 57.528 56.400 -0.092 0.000 0.804 200 E CB -0.484 29.191 29.700 -0.043 0.000 0.745 200 E HN 0.529 nan 8.360 nan 0.000 0.458 201 Q N 0.572 120.311 119.800 -0.102 0.000 2.079 201 Q HA -0.051 4.288 4.340 -0.002 0.000 0.200 201 Q C 2.337 178.248 176.000 -0.148 0.000 0.974 201 Q CA 1.646 57.395 55.803 -0.090 0.000 0.840 201 Q CB -0.393 28.315 28.738 -0.051 0.000 0.898 201 Q HN 0.490 nan 8.270 nan 0.000 0.430 202 A N 0.865 123.528 122.820 -0.262 0.000 1.902 202 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 202 A C 2.282 179.466 177.584 -0.667 0.000 1.181 202 A CA 1.013 52.776 52.037 -0.457 0.000 0.623 202 A CB -0.749 17.850 19.000 -0.668 0.000 0.818 202 A HN 0.303 nan 8.150 nan 0.000 0.443 203 L N -0.380 120.426 121.223 -0.696 0.000 2.079 203 L HA -0.249 4.089 4.340 -0.002 0.000 0.210 203 L C 2.303 179.107 176.870 -0.110 0.000 1.081 203 L CA 1.806 56.429 54.840 -0.361 0.000 0.752 203 L CB -0.559 41.383 42.059 -0.195 0.000 0.896 203 L HN 0.517 nan 8.230 nan 0.000 0.433 204 N N -0.879 117.757 118.700 -0.106 0.000 2.250 204 N HA -0.099 4.640 4.740 -0.002 0.000 0.181 204 N C 1.178 176.682 175.510 -0.011 0.000 1.017 204 N CA 0.932 53.959 53.050 -0.038 0.000 0.866 204 N CB 0.126 38.590 38.487 -0.037 0.000 0.985 204 N HN 0.291 nan 8.380 nan 0.000 0.429 205 N N -0.306 118.382 118.700 -0.020 0.000 2.382 205 N HA 0.200 4.938 4.740 -0.002 0.000 0.200 205 N C 1.177 176.722 175.510 0.059 0.000 1.122 205 N CA 0.145 53.202 53.050 0.012 0.000 0.870 205 N CB 0.062 38.549 38.487 -0.001 0.000 1.176 205 N HN 0.067 nan 8.380 nan 0.000 0.474 206 A N 1.421 124.308 122.820 0.112 0.000 1.855 206 A HA -0.128 4.191 4.320 -0.002 0.000 0.215 206 A C 2.066 179.815 177.584 0.274 0.000 1.191 206 A CA 1.565 53.744 52.037 0.236 0.000 0.613 206 A CB -0.460 18.779 19.000 0.400 0.000 0.829 206 A HN 0.229 nan 8.150 nan 0.000 0.442 207 K N -0.149 120.416 120.400 0.274 0.000 2.020 207 K HA -0.150 4.168 4.320 -0.002 0.000 0.212 207 K C -1.012 175.689 176.600 0.168 0.000 1.050 207 K CA 1.942 58.370 56.287 0.236 0.000 0.929 207 K CB -0.939 31.672 32.500 0.185 0.000 0.714 207 K HN 0.343 nan 8.250 nan 0.000 0.443 208 P HA -0.119 nan 4.420 nan 0.000 0.223 208 P C 0.792 178.064 177.300 -0.047 0.000 1.144 208 P CA 0.976 64.095 63.100 0.032 0.000 0.783 208 P CB 0.015 31.726 31.700 0.019 0.000 0.771 209 L N -3.295 117.846 121.223 -0.138 0.000 2.275 209 L HA -0.104 4.235 4.340 -0.002 0.000 0.215 209 L C 0.754 177.223 176.870 -0.668 0.000 1.119 209 L CA 1.080 55.647 54.840 -0.456 0.000 0.790 209 L CB -0.462 41.174 42.059 -0.706 0.000 0.919 209 L HN 0.032 nan 8.230 nan 0.000 0.443 210 Y N 0.000 120.325 120.300 0.042 0.000 2.660 210 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 210 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 210 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 210 Y HN 0.000 nan 8.280 nan 0.000 0.758